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 1mx2_1_B DATA FIRST_RESID 7 DATA SEQUENCE NELASAAARG DLEQLTSLLQ NNVNVNAQNG FGRTALQVMK LGNPEIARRL DATA SEQUENCE LLRGANPDLK DRTGNAVIHD AARAGFLDTL QTLLEFQADV NIEDNEGNLP DATA SEQUENCE LHLAAKEGHL RVVEFLVKHT ASNVGHRNHK GDTACDLARL YGRNEVVSLM DATA SEQUENCE QANGAG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.508 175.510 -0.004 0.000 1.280 7 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 7 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 8 E N 1.493 121.688 120.200 -0.008 0.000 2.023 8 E HA -0.125 4.225 4.350 0.000 0.000 0.196 8 E C 1.818 178.411 176.600 -0.011 0.000 1.003 8 E CA 1.088 57.482 56.400 -0.009 0.000 0.809 8 E CB -0.089 29.605 29.700 -0.011 0.000 0.755 8 E HN 0.145 nan 8.360 nan 0.000 0.449 9 L N 0.934 122.149 121.223 -0.014 0.000 2.017 9 L HA -0.126 4.214 4.340 0.000 0.000 0.208 9 L C 2.311 179.170 176.870 -0.018 0.000 1.073 9 L CA 2.152 56.981 54.840 -0.018 0.000 0.745 9 L CB -0.765 41.281 42.059 -0.021 0.000 0.894 9 L HN 0.060 nan 8.230 nan 0.000 0.432 10 A N -0.799 122.014 122.820 -0.011 0.000 1.865 10 A HA -0.272 4.048 4.320 0.000 0.000 0.217 10 A C 2.490 180.071 177.584 -0.005 0.000 1.191 10 A CA 2.596 54.629 52.037 -0.006 0.000 0.623 10 A CB -1.317 17.688 19.000 0.007 0.000 0.826 10 A HN 0.668 nan 8.150 nan 0.000 0.444 11 S N 0.297 115.997 115.700 -0.001 0.000 2.368 11 S HA -0.023 4.447 4.470 0.000 0.000 0.225 11 S C 2.136 176.730 174.600 -0.010 0.000 1.030 11 S CA 1.540 59.739 58.200 -0.000 0.000 0.999 11 S CB -0.877 62.325 63.200 0.003 0.000 0.844 11 S HN 1.016 nan 8.310 nan 0.000 0.459 12 A N 2.365 125.177 122.820 -0.014 0.000 1.908 12 A HA 0.185 4.506 4.320 0.000 0.000 0.218 12 A C 2.572 180.140 177.584 -0.026 0.000 1.181 12 A CA 2.083 54.109 52.037 -0.019 0.000 0.627 12 A CB -1.554 17.434 19.000 -0.020 0.000 0.818 12 A HN 0.910 nan 8.150 nan 0.000 0.445 13 A N -0.249 122.553 122.820 -0.030 0.000 1.873 13 A HA 0.189 4.509 4.320 0.000 0.000 0.215 13 A C 2.537 180.095 177.584 -0.044 0.000 1.186 13 A CA 2.092 54.105 52.037 -0.041 0.000 0.616 13 A CB -1.117 17.857 19.000 -0.043 0.000 0.823 13 A HN 1.124 nan 8.150 nan 0.000 0.442 14 A N 0.717 123.517 122.820 -0.034 0.000 1.940 14 A HA -0.198 4.122 4.320 0.000 0.000 0.219 14 A C 2.147 179.710 177.584 -0.035 0.000 1.176 14 A CA 1.834 53.850 52.037 -0.034 0.000 0.631 14 A CB -0.476 18.514 19.000 -0.018 0.000 0.814 14 A HN 0.721 nan 8.150 nan 0.000 0.446 15 R N -1.541 118.942 120.500 -0.027 0.000 2.334 15 R HA 0.370 4.710 4.340 0.000 0.000 0.216 15 R C 1.008 177.291 176.300 -0.028 0.000 0.905 15 R CA 0.673 56.759 56.100 -0.024 0.000 1.064 15 R CB -0.515 29.776 30.300 -0.015 0.000 1.046 15 R HN 0.792 nan 8.270 nan 0.000 0.508 16 G N 1.581 110.359 108.800 -0.036 0.000 2.176 16 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 16 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 16 G C -0.529 174.354 174.900 -0.028 0.000 1.024 16 G CA 0.320 45.398 45.100 -0.037 0.000 0.755 16 G HN 0.498 nan 8.290 nan 0.000 0.507 17 D N 0.340 120.725 120.400 -0.025 0.000 2.558 17 D HA 0.293 4.933 4.640 0.000 0.000 0.221 17 D C 1.777 178.063 176.300 -0.022 0.000 1.143 17 D CA -0.555 53.432 54.000 -0.020 0.000 1.010 17 D CB 0.147 40.937 40.800 -0.017 0.000 1.068 17 D HN 0.173 nan 8.370 nan 0.000 0.511 18 L N 3.116 124.326 121.223 -0.023 0.000 2.043 18 L HA -0.158 4.182 4.340 0.000 0.000 0.212 18 L C 2.013 178.871 176.870 -0.020 0.000 1.075 18 L CA 1.925 56.751 54.840 -0.024 0.000 0.752 18 L CB -0.345 41.700 42.059 -0.022 0.000 0.891 18 L HN 0.426 nan 8.230 nan 0.000 0.432 19 E N -1.085 119.105 120.200 -0.016 0.000 2.023 19 E HA -0.341 4.009 4.350 0.000 0.000 0.196 19 E C 2.178 178.770 176.600 -0.015 0.000 1.003 19 E CA 1.554 57.946 56.400 -0.014 0.000 0.809 19 E CB -0.201 29.492 29.700 -0.011 0.000 0.755 19 E HN 0.608 nan 8.360 nan 0.000 0.449 20 Q N 0.814 120.605 119.800 -0.015 0.000 2.096 20 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 20 Q C 2.258 178.247 176.000 -0.018 0.000 0.982 20 Q CA 1.636 57.430 55.803 -0.014 0.000 0.850 20 Q CB -0.481 28.249 28.738 -0.013 0.000 0.901 20 Q HN 0.440 nan 8.270 nan 0.000 0.422 21 L N -0.331 120.879 121.223 -0.021 0.000 2.012 21 L HA -0.197 4.143 4.340 0.000 0.000 0.210 21 L C 1.977 178.831 176.870 -0.027 0.000 1.073 21 L CA 2.225 57.049 54.840 -0.026 0.000 0.748 21 L CB -0.619 41.420 42.059 -0.033 0.000 0.891 21 L HN 0.289 nan 8.230 nan 0.000 0.431 22 T N -1.303 113.236 114.554 -0.025 0.000 2.867 22 T HA -0.108 4.242 4.350 0.000 0.000 0.268 22 T C 1.973 176.662 174.700 -0.019 0.000 1.057 22 T CA 1.366 63.452 62.100 -0.023 0.000 1.136 22 T CB -0.167 68.690 68.868 -0.020 0.000 0.874 22 T HN 0.376 nan 8.240 nan 0.000 0.466 23 S N 1.381 117.072 115.700 -0.016 0.000 2.368 23 S HA 0.001 4.471 4.470 0.000 0.000 0.224 23 S C 1.918 176.509 174.600 -0.014 0.000 1.029 23 S CA 0.585 58.777 58.200 -0.013 0.000 0.988 23 S CB -0.374 62.819 63.200 -0.011 0.000 0.838 23 S HN 0.157 nan 8.310 nan 0.000 0.462 24 L N 1.717 122.930 121.223 -0.016 0.000 2.017 24 L HA -0.007 4.333 4.340 0.000 0.000 0.208 24 L C 2.136 178.995 176.870 -0.019 0.000 1.073 24 L CA 1.468 56.297 54.840 -0.017 0.000 0.745 24 L CB -1.287 40.760 42.059 -0.019 0.000 0.894 24 L HN 0.313 nan 8.230 nan 0.000 0.432 25 L N -1.304 119.906 121.223 -0.023 0.000 2.046 25 L HA -0.263 4.077 4.340 0.000 0.000 0.208 25 L C 2.538 179.396 176.870 -0.020 0.000 1.077 25 L CA 1.128 55.953 54.840 -0.026 0.000 0.747 25 L CB -0.531 41.508 42.059 -0.033 0.000 0.896 25 L HN 0.390 nan 8.230 nan 0.000 0.432 26 Q N -0.249 119.542 119.800 -0.016 0.000 2.291 26 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 26 Q C 1.203 177.197 176.000 -0.010 0.000 0.976 26 Q CA 0.882 56.678 55.803 -0.012 0.000 0.875 26 Q CB -0.073 28.659 28.738 -0.010 0.000 0.927 26 Q HN 0.507 nan 8.270 nan 0.000 0.450 27 N N 0.694 119.387 118.700 -0.012 0.000 2.314 27 N HA 0.031 4.771 4.740 0.000 0.000 0.200 27 N C -0.714 174.789 175.510 -0.011 0.000 1.135 27 N CA 0.149 53.193 53.050 -0.010 0.000 0.835 27 N CB 0.237 38.718 38.487 -0.010 0.000 0.989 27 N HN 0.273 nan 8.380 nan 0.000 0.478 28 N N -0.373 118.320 118.700 -0.013 0.000 2.754 28 N HA -0.168 4.572 4.740 0.000 0.000 0.248 28 N C -0.181 175.320 175.510 -0.014 0.000 1.093 28 N CA 0.065 53.107 53.050 -0.013 0.000 0.699 28 N CB -1.151 37.330 38.487 -0.010 0.000 1.016 28 N HN 0.005 nan 8.380 nan 0.000 0.552 29 V N 0.696 120.600 119.914 -0.016 0.000 3.287 29 V HA 0.014 4.134 4.120 0.000 0.000 0.306 29 V C 0.842 176.925 176.094 -0.018 0.000 1.103 29 V CA -0.099 62.191 62.300 -0.016 0.000 1.159 29 V CB 1.003 32.815 31.823 -0.018 0.000 1.036 29 V HN 0.380 nan 8.190 nan 0.000 0.487 30 N N 4.056 122.746 118.700 -0.017 0.000 2.400 30 N HA 0.072 4.812 4.740 0.000 0.000 0.267 30 N C 0.644 176.141 175.510 -0.021 0.000 1.208 30 N CA 0.419 53.459 53.050 -0.017 0.000 0.951 30 N CB 0.822 39.300 38.487 -0.014 0.000 1.227 30 N HN 0.477 nan 8.380 nan 0.000 0.488 31 V N 2.930 122.828 119.914 -0.026 0.000 2.490 31 V HA -0.157 3.963 4.120 0.000 0.000 0.250 31 V C 1.396 177.471 176.094 -0.030 0.000 1.061 31 V CA 1.326 63.606 62.300 -0.034 0.000 1.064 31 V CB -0.413 31.383 31.823 -0.045 0.000 0.670 31 V HN 0.701 nan 8.190 nan 0.000 0.461 32 N N 0.285 118.971 118.700 -0.023 0.000 2.276 32 N HA 0.263 5.003 4.740 0.000 0.000 0.212 32 N C 0.467 175.970 175.510 -0.012 0.000 1.127 32 N CA 0.322 53.361 53.050 -0.018 0.000 0.834 32 N CB 0.490 38.968 38.487 -0.015 0.000 1.014 32 N HN 0.456 nan 8.380 nan 0.000 0.491 33 A N 0.939 123.751 122.820 -0.013 0.000 2.511 33 A HA 0.092 4.412 4.320 0.000 0.000 0.242 33 A C 0.410 177.991 177.584 -0.005 0.000 1.069 33 A CA 0.119 52.150 52.037 -0.010 0.000 0.763 33 A CB 0.368 19.361 19.000 -0.012 0.000 1.001 33 A HN 0.235 nan 8.150 nan 0.000 0.498 34 Q N 1.705 121.503 119.800 -0.002 0.000 2.257 34 Q HA 0.235 4.575 4.340 0.000 0.000 0.255 34 Q C -0.045 175.956 176.000 0.003 0.000 0.920 34 Q CA -0.901 54.905 55.803 0.006 0.000 0.927 34 Q CB 1.283 30.027 28.738 0.009 0.000 1.229 34 Q HN 0.915 nan 8.270 nan 0.000 0.433 35 N N 0.767 119.476 118.700 0.016 0.000 2.328 35 N HA 0.031 4.772 4.740 0.000 0.000 0.277 35 N C 1.101 176.590 175.510 -0.034 0.000 1.286 35 N CA 0.129 53.180 53.050 0.002 0.000 0.949 35 N CB -0.163 38.347 38.487 0.038 0.000 1.136 35 N HN 0.584 nan 8.380 nan 0.000 0.550 36 G N -1.704 107.026 108.800 -0.117 0.000 2.501 36 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 36 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 36 G C 0.369 175.064 174.900 -0.342 0.000 1.114 36 G CA 0.382 45.324 45.100 -0.262 0.000 0.757 36 G HN 0.467 nan 8.290 nan 0.000 0.559 37 F N 0.350 120.297 119.950 -0.006 0.000 2.641 37 F HA 0.369 4.896 4.527 0.000 0.000 0.302 37 F C 1.825 177.622 175.800 -0.004 0.000 1.098 37 F CA -0.432 57.566 58.000 -0.005 0.000 1.318 37 F CB 0.381 39.378 39.000 -0.005 0.000 1.035 37 F HN 0.183 nan 8.300 nan 0.000 0.551 38 G N 1.329 110.193 108.800 0.108 0.000 2.160 38 G HA2 -0.320 3.641 3.960 0.000 0.000 0.251 38 G HA3 -0.320 3.641 3.960 0.000 0.000 0.251 38 G C 0.335 175.276 174.900 0.069 0.000 1.008 38 G CA -0.210 44.931 45.100 0.069 0.000 0.724 38 G HN 0.378 nan 8.290 nan 0.000 0.514 39 R N 0.091 120.642 120.500 0.084 0.000 2.664 39 R HA 0.659 4.999 4.340 0.000 0.000 0.286 39 R C 0.800 177.120 176.300 0.034 0.000 0.967 39 R CA -0.092 56.042 56.100 0.056 0.000 0.933 39 R CB 1.271 31.610 30.300 0.064 0.000 1.146 39 R HN 0.322 nan 8.270 nan 0.000 0.468 40 T N -1.467 113.096 114.554 0.015 0.000 2.847 40 T HA 0.322 4.672 4.350 0.000 0.000 0.279 40 T C 1.345 176.041 174.700 -0.007 0.000 0.984 40 T CA -0.311 61.789 62.100 0.000 0.000 0.988 40 T CB 1.514 70.376 68.868 -0.009 0.000 1.040 40 T HN 0.596 nan 8.240 nan 0.000 0.528 41 A N 0.413 123.223 122.820 -0.017 0.000 1.933 41 A HA 0.019 4.339 4.320 0.000 0.000 0.218 41 A C 2.150 179.712 177.584 -0.038 0.000 1.175 41 A CA 1.428 53.450 52.037 -0.026 0.000 0.628 41 A CB -1.050 17.931 19.000 -0.032 0.000 0.814 41 A HN 0.787 nan 8.150 nan 0.000 0.444 42 L N -0.207 120.990 121.223 -0.043 0.000 2.083 42 L HA -0.181 4.160 4.340 0.000 0.000 0.209 42 L C 2.477 179.319 176.870 -0.047 0.000 1.083 42 L CA 2.124 56.932 54.840 -0.054 0.000 0.752 42 L CB -0.551 41.474 42.059 -0.057 0.000 0.899 42 L HN 0.500 nan 8.230 nan 0.000 0.433 43 Q N -1.149 118.632 119.800 -0.032 0.000 2.123 43 Q HA -0.115 4.225 4.340 0.000 0.000 0.199 43 Q C 2.045 178.025 176.000 -0.032 0.000 0.966 43 Q CA 1.842 57.630 55.803 -0.025 0.000 0.845 43 Q CB -0.207 28.526 28.738 -0.008 0.000 0.907 43 Q HN 0.615 nan 8.270 nan 0.000 0.439 44 V N -1.852 118.046 119.914 -0.027 0.000 3.461 44 V HA 0.079 4.200 4.120 0.000 0.000 0.267 44 V C 1.053 177.118 176.094 -0.050 0.000 1.186 44 V CA -0.032 62.250 62.300 -0.031 0.000 1.154 44 V CB -0.750 31.067 31.823 -0.009 0.000 0.802 44 V HN 0.272 nan 8.190 nan 0.000 0.474 45 M N 2.401 121.965 119.600 -0.060 0.000 2.261 45 M HA 0.088 4.568 4.480 0.000 0.000 0.350 45 M C 0.340 176.572 176.300 -0.112 0.000 1.343 45 M CA 0.365 55.616 55.300 -0.081 0.000 1.003 45 M CB 0.232 32.779 32.600 -0.088 0.000 1.848 45 M HN 0.411 nan 8.290 nan 0.000 0.456 46 K N 5.920 126.250 120.400 -0.117 0.000 2.383 46 K HA 0.249 4.569 4.320 0.000 0.000 0.286 46 K C -0.845 175.600 176.600 -0.258 0.000 1.051 46 K CA -0.415 55.779 56.287 -0.156 0.000 0.974 46 K CB 0.399 32.832 32.500 -0.112 0.000 0.968 46 K HN 0.793 nan 8.250 nan 0.000 0.475 47 L N 3.088 124.055 121.223 -0.426 0.000 2.499 47 L HA 0.032 4.372 4.340 0.000 0.000 0.281 47 L C 1.383 177.772 176.870 -0.802 0.000 1.234 47 L CA 1.139 55.504 54.840 -0.792 0.000 0.839 47 L CB 0.330 41.541 42.059 -1.412 0.000 1.104 47 L HN 1.139 nan 8.230 nan 0.000 0.500 48 G N 1.123 109.553 108.800 -0.617 0.000 2.144 48 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 48 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 48 G C 0.170 175.033 174.900 -0.060 0.000 0.988 48 G CA -0.329 44.701 45.100 -0.117 0.000 0.659 48 G HN 0.648 nan 8.290 nan 0.000 0.522 49 N N 0.869 119.503 118.700 -0.110 0.000 2.757 49 N HA 0.248 4.988 4.740 0.000 0.000 0.296 49 N C -1.409 174.065 175.510 -0.061 0.000 1.874 49 N CA -0.644 52.365 53.050 -0.068 0.000 0.885 49 N CB 1.667 40.107 38.487 -0.078 0.000 1.242 49 N HN 0.212 nan 8.380 nan 0.000 0.488 50 P HA -0.184 nan 4.420 nan 0.000 0.217 50 P C 1.037 178.322 177.300 -0.026 0.000 1.148 50 P CA 1.271 64.355 63.100 -0.028 0.000 0.834 50 P CB 0.657 32.350 31.700 -0.012 0.000 0.783 51 E N -0.371 119.815 120.200 -0.024 0.000 2.150 51 E HA -0.075 4.275 4.350 0.000 0.000 0.193 51 E C 2.238 178.814 176.600 -0.041 0.000 0.985 51 E CA 0.619 57.006 56.400 -0.022 0.000 0.814 51 E CB -0.511 29.179 29.700 -0.017 0.000 0.752 51 E HN 0.392 nan 8.360 nan 0.000 0.466 52 I N 0.530 121.069 120.570 -0.051 0.000 2.286 52 I HA -0.221 3.950 4.170 0.000 0.000 0.245 52 I C 2.416 178.484 176.117 -0.082 0.000 1.104 52 I CA 0.873 62.135 61.300 -0.063 0.000 1.397 52 I CB -0.285 37.677 38.000 -0.064 0.000 1.072 52 I HN -0.007 nan 8.210 nan 0.000 0.417 53 A N 0.842 123.613 122.820 -0.082 0.000 1.877 53 A HA -0.255 4.065 4.320 0.000 0.000 0.216 53 A C 2.436 179.936 177.584 -0.141 0.000 1.186 53 A CA 1.765 53.745 52.037 -0.097 0.000 0.620 53 A CB -0.670 18.288 19.000 -0.070 0.000 0.822 53 A HN 0.329 nan 8.150 nan 0.000 0.443 54 R N -0.383 120.057 120.500 -0.101 0.000 2.080 54 R HA -0.152 4.188 4.340 0.000 0.000 0.236 54 R C 2.404 178.553 176.300 -0.252 0.000 1.137 54 R CA 1.806 57.829 56.100 -0.128 0.000 0.943 54 R CB -0.262 30.054 30.300 0.026 0.000 0.846 54 R HN 0.538 nan 8.270 nan 0.000 0.431 55 R N 0.143 120.555 120.500 -0.147 0.000 2.092 55 R HA -0.072 4.268 4.340 0.000 0.000 0.231 55 R C 2.425 178.616 176.300 -0.181 0.000 1.119 55 R CA 1.237 57.255 56.100 -0.137 0.000 0.970 55 R CB -0.290 29.965 30.300 -0.076 0.000 0.864 55 R HN 0.281 nan 8.270 nan 0.000 0.440 56 L N 0.486 121.600 121.223 -0.183 0.000 2.056 56 L HA -0.179 4.161 4.340 0.000 0.000 0.207 56 L C 2.303 179.026 176.870 -0.245 0.000 1.078 56 L CA 1.223 55.961 54.840 -0.169 0.000 0.749 56 L CB -0.347 41.633 42.059 -0.133 0.000 0.901 56 L HN 0.188 nan 8.230 nan 0.000 0.433 57 L N -0.861 120.121 121.223 -0.401 0.000 2.027 57 L HA -0.230 4.111 4.340 0.000 0.000 0.206 57 L C 2.541 178.979 176.870 -0.720 0.000 1.074 57 L CA 0.734 55.218 54.840 -0.593 0.000 0.745 57 L CB -0.559 40.957 42.059 -0.904 0.000 0.898 57 L HN 0.220 nan 8.230 nan 0.000 0.433 58 L N -0.072 120.614 121.223 -0.896 0.000 2.089 58 L HA -0.206 4.135 4.340 0.000 0.000 0.213 58 L C 2.265 179.048 176.870 -0.145 0.000 1.079 58 L CA 1.809 56.412 54.840 -0.395 0.000 0.758 58 L CB -0.474 41.494 42.059 -0.151 0.000 0.891 58 L HN 0.132 nan 8.230 nan 0.000 0.433 59 R N -0.310 120.092 120.500 -0.164 0.000 2.391 59 R HA 0.270 4.610 4.340 0.000 0.000 0.249 59 R C 1.114 177.371 176.300 -0.071 0.000 0.957 59 R CA 0.698 56.746 56.100 -0.086 0.000 1.093 59 R CB -0.201 30.053 30.300 -0.076 0.000 1.156 59 R HN 0.627 nan 8.270 nan 0.000 0.526 60 G N -0.097 108.653 108.800 -0.082 0.000 2.184 60 G HA2 -0.259 3.702 3.960 0.000 0.000 0.206 60 G HA3 -0.259 3.702 3.960 0.000 0.000 0.206 60 G C 0.314 175.181 174.900 -0.055 0.000 0.995 60 G CA -0.104 44.967 45.100 -0.048 0.000 0.651 60 G HN 0.503 nan 8.290 nan 0.000 0.511 61 A N 0.038 122.805 122.820 -0.089 0.000 2.540 61 A HA 0.524 4.844 4.320 0.000 0.000 0.239 61 A C 0.427 177.979 177.584 -0.053 0.000 1.061 61 A CA 0.504 52.496 52.037 -0.075 0.000 0.758 61 A CB 0.087 19.027 19.000 -0.101 0.000 0.991 61 A HN 0.465 nan 8.150 nan 0.000 0.502 62 N N 2.610 121.291 118.700 -0.032 0.000 2.420 62 N HA 0.323 5.063 4.740 0.000 0.000 0.262 62 N C -1.793 173.707 175.510 -0.018 0.000 1.144 62 N CA -1.280 51.761 53.050 -0.015 0.000 0.952 62 N CB 1.132 39.614 38.487 -0.009 0.000 1.081 62 N HN 0.357 nan 8.380 nan 0.000 0.480 63 P HA 0.003 nan 4.420 nan 0.000 0.218 63 P C -0.093 177.198 177.300 -0.015 0.000 1.152 63 P CA 0.921 64.017 63.100 -0.007 0.000 0.826 63 P CB 0.383 32.097 31.700 0.023 0.000 0.790 64 D N -0.663 119.731 120.400 -0.010 0.000 2.336 64 D HA 0.055 4.695 4.640 0.000 0.000 0.229 64 D C 0.617 176.912 176.300 -0.009 0.000 1.061 64 D CA 0.132 54.121 54.000 -0.018 0.000 0.875 64 D CB -0.358 40.436 40.800 -0.010 0.000 0.904 64 D HN 0.211 nan 8.370 nan 0.000 0.525 65 L N 1.046 122.266 121.223 -0.005 0.000 2.490 65 L HA 0.028 4.369 4.340 0.000 0.000 0.274 65 L C 0.911 177.788 176.870 0.013 0.000 1.201 65 L CA 0.602 55.445 54.840 0.004 0.000 0.869 65 L CB 0.531 42.591 42.059 0.002 0.000 1.123 65 L HN -0.296 nan 8.230 nan 0.000 0.484 66 K N 1.904 122.319 120.400 0.025 0.000 2.164 66 K HA 0.276 4.596 4.320 0.000 0.000 0.258 66 K C -0.680 175.940 176.600 0.034 0.000 0.951 66 K CA -0.856 55.455 56.287 0.041 0.000 0.844 66 K CB 1.618 34.149 32.500 0.052 0.000 1.099 66 K HN 0.540 nan 8.250 nan 0.000 0.435 67 D N 0.513 120.935 120.400 0.036 0.000 2.511 67 D HA 0.129 4.769 4.640 0.000 0.000 0.276 67 D C 0.960 177.276 176.300 0.026 0.000 1.220 67 D CA -0.468 53.548 54.000 0.027 0.000 1.077 67 D CB 0.573 41.385 40.800 0.020 0.000 1.126 67 D HN 0.188 nan 8.370 nan 0.000 0.583 68 R N -0.840 119.674 120.500 0.022 0.000 2.117 68 R HA -0.098 4.242 4.340 0.000 0.000 0.243 68 R C 1.849 178.159 176.300 0.016 0.000 1.143 68 R CA 1.683 57.795 56.100 0.020 0.000 0.968 68 R CB -1.156 29.154 30.300 0.017 0.000 0.863 68 R HN 0.591 nan 8.270 nan 0.000 0.444 69 T N -0.729 113.832 114.554 0.012 0.000 3.113 69 T HA 0.078 4.428 4.350 0.000 0.000 0.263 69 T C 1.163 175.867 174.700 0.007 0.000 1.143 69 T CA 1.028 63.131 62.100 0.006 0.000 1.090 69 T CB 0.100 68.968 68.868 -0.000 0.000 0.922 69 T HN 0.610 nan 8.240 nan 0.000 0.521 70 G N 1.812 110.625 108.800 0.021 0.000 2.141 70 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 70 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 70 G C -0.162 174.772 174.900 0.056 0.000 0.982 70 G CA -0.376 44.742 45.100 0.030 0.000 0.662 70 G HN 0.563 nan 8.290 nan 0.000 0.527 71 N N 0.508 119.250 118.700 0.070 0.000 2.473 71 N HA 0.662 5.402 4.740 0.000 0.000 0.291 71 N C 0.305 175.921 175.510 0.176 0.000 1.083 71 N CA 0.014 53.158 53.050 0.157 0.000 0.951 71 N CB 1.317 39.858 38.487 0.091 0.000 1.164 71 N HN 0.503 nan 8.380 nan 0.000 0.480 72 A N 1.120 124.095 122.820 0.260 0.000 2.281 72 A HA 0.347 4.667 4.320 0.000 0.000 0.329 72 A C 1.210 178.806 177.584 0.019 0.000 1.122 72 A CA -0.677 51.384 52.037 0.040 0.000 0.850 72 A CB 0.685 19.613 19.000 -0.120 0.000 1.207 72 A HN 0.514 nan 8.150 nan 0.000 0.495 73 V N 1.227 121.133 119.914 -0.014 0.000 2.469 73 V HA -0.235 3.885 4.120 0.000 0.000 0.251 73 V C 2.164 178.251 176.094 -0.011 0.000 1.064 73 V CA 2.265 64.558 62.300 -0.012 0.000 1.066 73 V CB -0.916 30.888 31.823 -0.030 0.000 0.667 73 V HN 0.822 nan 8.190 nan 0.000 0.461 74 I N -0.780 119.754 120.570 -0.060 0.000 2.493 74 I HA -0.261 3.909 4.170 0.000 0.000 0.254 74 I C 2.363 178.479 176.117 -0.003 0.000 1.160 74 I CA 1.501 62.769 61.300 -0.053 0.000 1.445 74 I CB -0.107 37.831 38.000 -0.103 0.000 1.086 74 I HN 0.426 nan 8.210 nan 0.000 0.433 75 H N 0.205 119.296 119.070 0.034 0.000 2.326 75 H HA -0.158 4.398 4.556 0.000 0.000 0.301 75 H C 1.753 177.110 175.328 0.048 0.000 1.081 75 H CA 1.465 57.535 56.048 0.037 0.000 1.334 75 H CB 0.108 29.881 29.762 0.019 0.000 1.385 75 H HN 0.345 nan 8.280 nan 0.000 0.504 76 D N 0.626 121.124 120.400 0.164 0.000 2.117 76 D HA -0.140 4.500 4.640 0.000 0.000 0.197 76 D C 2.301 178.683 176.300 0.137 0.000 0.987 76 D CA 1.147 55.217 54.000 0.116 0.000 0.829 76 D CB -0.420 40.416 40.800 0.060 0.000 0.961 76 D HN 0.408 nan 8.370 nan 0.000 0.460 77 A N 1.360 124.249 122.820 0.114 0.000 1.877 77 A HA -0.075 4.245 4.320 0.000 0.000 0.216 77 A C 2.368 180.043 177.584 0.151 0.000 1.186 77 A CA 2.438 54.569 52.037 0.156 0.000 0.620 77 A CB -0.784 18.271 19.000 0.092 0.000 0.822 77 A HN 0.250 nan 8.150 nan 0.000 0.443 78 A N -0.461 122.436 122.820 0.128 0.000 1.930 78 A HA -0.144 4.176 4.320 0.000 0.000 0.217 78 A C 2.233 179.912 177.584 0.158 0.000 1.175 78 A CA 1.799 53.913 52.037 0.128 0.000 0.627 78 A CB -0.461 18.630 19.000 0.152 0.000 0.815 78 A HN 0.572 nan 8.150 nan 0.000 0.443 79 R N -0.374 120.225 120.500 0.165 0.000 2.092 79 R HA -0.013 4.328 4.340 0.000 0.000 0.231 79 R C 1.730 178.175 176.300 0.242 0.000 1.119 79 R CA 1.395 57.604 56.100 0.183 0.000 0.970 79 R CB -0.287 30.088 30.300 0.124 0.000 0.864 79 R HN 0.393 nan 8.270 nan 0.000 0.440 80 A N -0.611 122.293 122.820 0.140 0.000 2.345 80 A HA 0.303 4.623 4.320 0.000 0.000 0.225 80 A C 1.080 178.312 177.584 -0.587 0.000 1.243 80 A CA 0.388 52.445 52.037 0.033 0.000 0.875 80 A CB 0.012 19.185 19.000 0.288 0.000 0.929 80 A HN 0.550 nan 8.150 nan 0.000 0.502 81 G N -1.255 107.004 108.800 -0.902 0.000 2.160 81 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 81 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 81 G C -0.083 174.439 174.900 -0.630 0.000 1.008 81 G CA 0.190 44.596 45.100 -1.157 0.000 0.724 81 G HN 0.394 nan 8.290 nan 0.000 0.514 82 F N 0.855 120.675 119.950 -0.217 0.000 2.605 82 F HA 0.402 4.929 4.527 0.000 0.000 0.352 82 F C 1.820 177.555 175.800 -0.108 0.000 1.236 82 F CA -0.465 57.456 58.000 -0.131 0.000 1.267 82 F CB 0.346 39.291 39.000 -0.092 0.000 1.632 82 F HN 0.154 nan 8.300 nan 0.000 0.639 83 L N 0.820 122.028 121.223 -0.025 0.000 1.997 83 L HA -0.296 4.044 4.340 0.000 0.000 0.216 83 L C 1.764 178.583 176.870 -0.086 0.000 1.074 83 L CA 1.844 56.646 54.840 -0.064 0.000 0.763 83 L CB -0.067 41.929 42.059 -0.106 0.000 0.890 83 L HN 0.398 nan 8.230 nan 0.000 0.434 84 D N -0.751 119.620 120.400 -0.049 0.000 2.106 84 D HA -0.203 4.438 4.640 0.000 0.000 0.191 84 D C 2.018 178.298 176.300 -0.035 0.000 0.997 84 D CA 2.083 56.049 54.000 -0.057 0.000 0.834 84 D CB -0.386 40.405 40.800 -0.015 0.000 0.956 84 D HN 0.361 nan 8.370 nan 0.000 0.448 85 T N 1.130 115.689 114.554 0.009 0.000 2.821 85 T HA -0.073 4.278 4.350 0.000 0.000 0.267 85 T C 2.061 176.766 174.700 0.009 0.000 1.046 85 T CA 0.353 62.453 62.100 -0.000 0.000 1.139 85 T CB -0.254 68.600 68.868 -0.024 0.000 0.871 85 T HN 0.124 nan 8.240 nan 0.000 0.454 86 L N 0.771 122.004 121.223 0.017 0.000 2.046 86 L HA -0.158 4.183 4.340 0.000 0.000 0.208 86 L C 2.549 179.439 176.870 0.034 0.000 1.077 86 L CA 1.571 56.432 54.840 0.036 0.000 0.747 86 L CB -0.364 41.731 42.059 0.060 0.000 0.896 86 L HN 0.258 nan 8.230 nan 0.000 0.432 87 Q N -1.156 118.608 119.800 -0.061 0.000 2.046 87 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 87 Q C 2.236 178.247 176.000 0.018 0.000 0.975 87 Q CA 2.065 57.811 55.803 -0.096 0.000 0.836 87 Q CB -0.416 28.114 28.738 -0.346 0.000 0.896 87 Q HN 0.562 nan 8.270 nan 0.000 0.428 88 T N 0.605 115.178 114.554 0.031 0.000 2.788 88 T HA -0.123 4.227 4.350 0.000 0.000 0.268 88 T C 1.785 176.611 174.700 0.211 0.000 1.044 88 T CA 0.580 62.756 62.100 0.127 0.000 1.139 88 T CB -0.088 68.848 68.868 0.113 0.000 0.867 88 T HN 0.039 nan 8.240 nan 0.000 0.454 89 L N 1.001 122.298 121.223 0.125 0.000 2.012 89 L HA 0.058 4.398 4.340 0.000 0.000 0.210 89 L C 2.414 179.371 176.870 0.145 0.000 1.073 89 L CA 1.686 56.597 54.840 0.118 0.000 0.748 89 L CB -0.969 41.124 42.059 0.056 0.000 0.891 89 L HN 0.375 nan 8.230 nan 0.000 0.431 90 L N -1.316 119.980 121.223 0.121 0.000 2.141 90 L HA -0.180 4.160 4.340 0.000 0.000 0.209 90 L C 2.233 179.147 176.870 0.074 0.000 1.094 90 L CA 0.827 55.733 54.840 0.109 0.000 0.763 90 L CB -0.447 41.705 42.059 0.156 0.000 0.908 90 L HN 0.319 nan 8.230 nan 0.000 0.437 91 E N -0.431 119.802 120.200 0.054 0.000 2.409 91 E HA -0.132 4.218 4.350 0.000 0.000 0.198 91 E C 0.432 176.839 176.600 -0.321 0.000 1.024 91 E CA 0.759 57.090 56.400 -0.115 0.000 0.861 91 E CB 0.171 29.782 29.700 -0.148 0.000 0.788 91 E HN 0.360 nan 8.360 nan 0.000 0.521 92 F N 0.426 120.384 119.950 0.012 0.000 2.908 92 F HA 0.202 4.729 4.527 0.000 0.000 0.328 92 F C 0.192 175.994 175.800 0.003 0.000 1.211 92 F CA -0.153 57.849 58.000 0.004 0.000 1.291 92 F CB 0.294 39.292 39.000 -0.002 0.000 0.962 92 F HN -0.168 nan 8.300 nan 0.000 0.505 93 Q N -0.852 119.001 119.800 0.087 0.000 2.460 93 Q HA -0.220 4.120 4.340 0.000 0.000 0.248 93 Q C 0.528 176.563 176.000 0.058 0.000 0.847 93 Q CA 0.437 56.276 55.803 0.060 0.000 1.214 93 Q CB -1.589 27.184 28.738 0.059 0.000 1.523 93 Q HN 0.464 nan 8.270 nan 0.000 0.602 94 A N 1.294 124.156 122.820 0.069 0.000 2.483 94 A HA 0.191 4.511 4.320 0.000 0.000 0.238 94 A C 0.115 177.708 177.584 0.015 0.000 1.070 94 A CA 0.361 52.420 52.037 0.037 0.000 0.770 94 A CB 0.372 19.393 19.000 0.035 0.000 1.008 94 A HN 0.220 nan 8.150 nan 0.000 0.497 95 D N 2.008 122.404 120.400 -0.008 0.000 2.338 95 D HA 0.132 4.772 4.640 0.000 0.000 0.255 95 D C 0.785 177.065 176.300 -0.032 0.000 1.237 95 D CA 0.121 54.111 54.000 -0.017 0.000 0.883 95 D CB 1.014 41.801 40.800 -0.022 0.000 1.087 95 D HN 0.143 nan 8.370 nan 0.000 0.485 96 V N 4.515 124.421 119.914 -0.014 0.000 3.141 96 V HA -0.057 4.063 4.120 0.000 0.000 0.265 96 V C 0.862 176.945 176.094 -0.019 0.000 1.126 96 V CA 1.130 63.426 62.300 -0.007 0.000 1.141 96 V CB -0.389 31.440 31.823 0.011 0.000 0.743 96 V HN 0.545 nan 8.190 nan 0.000 0.492 97 N N 0.260 118.940 118.700 -0.034 0.000 2.273 97 N HA 0.248 4.988 4.740 0.000 0.000 0.231 97 N C 0.198 175.667 175.510 -0.068 0.000 1.134 97 N CA -0.085 52.930 53.050 -0.059 0.000 0.856 97 N CB 0.718 39.163 38.487 -0.070 0.000 1.068 97 N HN 0.464 nan 8.380 nan 0.000 0.510 98 I N 1.479 122.019 120.570 -0.049 0.000 2.648 98 I HA -0.038 4.133 4.170 0.000 0.000 0.284 98 I C 0.040 176.235 176.117 0.129 0.000 1.153 98 I CA 0.092 61.381 61.300 -0.019 0.000 1.426 98 I CB 0.627 38.565 38.000 -0.104 0.000 1.381 98 I HN -0.011 nan 8.210 nan 0.000 0.571 99 E N 5.636 125.915 120.200 0.132 0.000 2.204 99 E HA 0.202 4.553 4.350 0.000 0.000 0.276 99 E C -0.926 175.725 176.600 0.084 0.000 0.974 99 E CA -0.803 55.662 56.400 0.108 0.000 0.815 99 E CB 1.110 30.819 29.700 0.015 0.000 1.119 99 E HN 0.619 nan 8.360 nan 0.000 0.393 100 D N 1.114 121.363 120.400 -0.253 0.000 2.478 100 D HA -0.062 4.579 4.640 0.000 0.000 0.274 100 D C 0.721 176.907 176.300 -0.190 0.000 1.234 100 D CA -0.490 53.311 54.000 -0.333 0.000 1.069 100 D CB 0.213 40.651 40.800 -0.603 0.000 1.113 100 D HN 0.333 nan 8.370 nan 0.000 0.571 101 N N -0.880 117.733 118.700 -0.145 0.000 2.348 101 N HA -0.178 4.562 4.740 0.000 0.000 0.185 101 N C 0.465 175.883 175.510 -0.154 0.000 1.019 101 N CA 1.098 54.101 53.050 -0.078 0.000 0.880 101 N CB 0.010 38.475 38.487 -0.038 0.000 0.965 101 N HN 0.493 nan 8.380 nan 0.000 0.437 102 E N -1.689 118.326 120.200 -0.308 0.000 2.501 102 E HA 0.237 4.587 4.350 0.000 0.000 0.200 102 E C 0.608 176.674 176.600 -0.890 0.000 1.016 102 E CA 0.197 56.322 56.400 -0.459 0.000 0.921 102 E CB 0.284 29.855 29.700 -0.216 0.000 1.034 102 E HN 0.361 nan 8.360 nan 0.000 0.468 103 G N 1.954 110.224 108.800 -0.884 0.000 2.148 103 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 103 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 103 G C -0.024 174.707 174.900 -0.282 0.000 0.981 103 G CA -0.213 44.555 45.100 -0.552 0.000 0.670 103 G HN 0.199 nan 8.290 nan 0.000 0.528 104 N N 0.238 118.722 118.700 -0.359 0.000 2.529 104 N HA 0.544 5.284 4.740 0.000 0.000 0.278 104 N C 0.793 176.212 175.510 -0.152 0.000 1.146 104 N CA -0.036 52.777 53.050 -0.395 0.000 0.980 104 N CB 1.167 39.502 38.487 -0.254 0.000 1.124 104 N HN 0.337 nan 8.380 nan 0.000 0.458 105 L N 2.416 123.677 121.223 0.063 0.000 2.400 105 L HA 0.339 4.679 4.340 0.000 0.000 0.264 105 L C -1.164 175.892 176.870 0.310 0.000 1.061 105 L CA -1.879 53.102 54.840 0.235 0.000 0.799 105 L CB 0.617 42.820 42.059 0.241 0.000 1.240 105 L HN 0.234 nan 8.230 nan 0.000 0.461 106 P HA -0.187 nan 4.420 nan 0.000 0.216 106 P C 1.586 179.001 177.300 0.191 0.000 1.150 106 P CA 0.891 64.144 63.100 0.255 0.000 0.837 106 P CB 0.200 31.986 31.700 0.144 0.000 0.786 107 L N -1.051 120.271 121.223 0.164 0.000 2.042 107 L HA -0.222 4.118 4.340 0.000 0.000 0.210 107 L C 2.077 178.977 176.870 0.049 0.000 1.076 107 L CA 2.123 57.014 54.840 0.085 0.000 0.749 107 L CB -1.334 40.741 42.059 0.027 0.000 0.893 107 L HN 0.044 nan 8.230 nan 0.000 0.432 108 H N -0.908 118.198 119.070 0.059 0.000 2.321 108 H HA -0.110 4.447 4.556 0.000 0.000 0.300 108 H C 2.176 177.498 175.328 -0.009 0.000 1.087 108 H CA 2.169 58.233 56.048 0.027 0.000 1.319 108 H CB -0.328 29.450 29.762 0.028 0.000 1.379 108 H HN 0.296 nan 8.280 nan 0.000 0.501 109 L N -0.331 120.980 121.223 0.146 0.000 2.017 109 L HA -0.170 4.170 4.340 0.000 0.000 0.208 109 L C 2.720 179.629 176.870 0.064 0.000 1.073 109 L CA 1.038 55.919 54.840 0.070 0.000 0.745 109 L CB -0.606 41.511 42.059 0.097 0.000 0.894 109 L HN 0.340 nan 8.230 nan 0.000 0.432 110 A N -0.016 122.871 122.820 0.112 0.000 1.933 110 A HA -0.124 4.196 4.320 0.000 0.000 0.218 110 A C 2.522 180.126 177.584 0.033 0.000 1.175 110 A CA 1.682 53.807 52.037 0.147 0.000 0.628 110 A CB -0.603 18.491 19.000 0.156 0.000 0.814 110 A HN 0.407 nan 8.150 nan 0.000 0.444 111 A N -0.041 122.778 122.820 -0.002 0.000 1.855 111 A HA -0.139 4.181 4.320 0.000 0.000 0.215 111 A C 2.137 179.668 177.584 -0.089 0.000 1.191 111 A CA 1.892 53.905 52.037 -0.040 0.000 0.613 111 A CB -0.504 18.467 19.000 -0.048 0.000 0.829 111 A HN 0.533 nan 8.150 nan 0.000 0.442 112 K N -0.423 119.897 120.400 -0.133 0.000 2.103 112 K HA -0.181 4.139 4.320 0.000 0.000 0.207 112 K C 1.068 177.487 176.600 -0.302 0.000 1.048 112 K CA 1.649 57.757 56.287 -0.299 0.000 0.930 112 K CB -0.067 32.168 32.500 -0.442 0.000 0.716 112 K HN 0.356 nan 8.250 nan 0.000 0.444 113 E N -0.567 119.474 120.200 -0.264 0.000 2.489 113 E HA 0.034 4.384 4.350 0.000 0.000 0.193 113 E C 0.738 177.034 176.600 -0.507 0.000 1.057 113 E CA 0.698 56.875 56.400 -0.372 0.000 0.866 113 E CB 0.546 30.005 29.700 -0.402 0.000 0.916 113 E HN 0.579 nan 8.360 nan 0.000 0.500 114 G N 1.998 110.614 108.800 -0.306 0.000 2.198 114 G HA2 -0.306 3.655 3.960 0.000 0.000 0.260 114 G HA3 -0.306 3.655 3.960 0.000 0.000 0.260 114 G C -0.251 174.523 174.900 -0.210 0.000 1.025 114 G CA 0.281 45.254 45.100 -0.212 0.000 0.769 114 G HN 0.476 nan 8.290 nan 0.000 0.507 115 H N -0.074 118.984 119.070 -0.019 0.000 3.014 115 H HA 0.440 4.996 4.556 0.000 0.000 0.266 115 H C 1.992 177.320 175.328 -0.001 0.000 1.455 115 H CA -0.575 55.461 56.048 -0.020 0.000 1.402 115 H CB 0.428 30.174 29.762 -0.027 0.000 1.626 115 H HN 0.263 nan 8.280 nan 0.000 0.520 116 L N 1.066 122.344 121.223 0.092 0.000 1.978 116 L HA -0.278 4.062 4.340 0.000 0.000 0.218 116 L C 2.389 179.307 176.870 0.082 0.000 1.075 116 L CA 1.288 56.167 54.840 0.065 0.000 0.767 116 L CB -0.189 41.896 42.059 0.044 0.000 0.890 116 L HN 0.604 nan 8.230 nan 0.000 0.434 117 R N -0.356 120.191 120.500 0.078 0.000 2.127 117 R HA -0.123 4.217 4.340 0.000 0.000 0.238 117 R C 2.091 178.462 176.300 0.119 0.000 1.134 117 R CA 1.164 57.312 56.100 0.081 0.000 0.975 117 R CB -0.985 29.338 30.300 0.039 0.000 0.865 117 R HN 0.311 nan 8.270 nan 0.000 0.447 118 V N 0.282 120.265 119.914 0.115 0.000 2.323 118 V HA -0.152 3.968 4.120 0.000 0.000 0.244 118 V C 2.562 178.762 176.094 0.176 0.000 1.041 118 V CA 1.302 63.690 62.300 0.147 0.000 1.025 118 V CB -0.484 31.408 31.823 0.115 0.000 0.656 118 V HN -0.012 nan 8.190 nan 0.000 0.451 119 V N 0.311 120.302 119.914 0.128 0.000 2.287 119 V HA -0.324 3.796 4.120 0.000 0.000 0.248 119 V C 2.480 178.624 176.094 0.083 0.000 1.053 119 V CA 2.437 64.789 62.300 0.086 0.000 1.027 119 V CB -0.675 31.178 31.823 0.050 0.000 0.646 119 V HN 0.702 nan 8.190 nan 0.000 0.447 120 E N -0.224 120.036 120.200 0.101 0.000 2.058 120 E HA -0.299 4.052 4.350 0.000 0.000 0.194 120 E C 2.120 178.804 176.600 0.139 0.000 0.997 120 E CA 1.934 58.393 56.400 0.098 0.000 0.801 120 E CB -0.246 29.521 29.700 0.113 0.000 0.746 120 E HN 0.563 nan 8.360 nan 0.000 0.450 121 F N 1.140 121.141 119.950 0.084 0.000 2.186 121 F HA -0.093 4.434 4.527 0.000 0.000 0.299 121 F C 1.907 177.771 175.800 0.108 0.000 1.090 121 F CA 1.153 59.239 58.000 0.143 0.000 1.307 121 F CB -0.121 38.940 39.000 0.102 0.000 1.019 121 F HN 0.005 nan 8.300 nan 0.000 0.489 122 L N -0.062 121.177 121.223 0.027 0.000 2.056 122 L HA -0.171 4.169 4.340 0.000 0.000 0.207 122 L C 2.493 179.277 176.870 -0.144 0.000 1.078 122 L CA 1.420 56.213 54.840 -0.078 0.000 0.749 122 L CB -0.922 41.166 42.059 0.047 0.000 0.901 122 L HN 0.225 nan 8.230 nan 0.000 0.433 123 V N -3.728 116.125 119.914 -0.102 0.000 2.871 123 V HA -0.089 4.031 4.120 0.000 0.000 0.256 123 V C 2.071 178.049 176.094 -0.192 0.000 1.082 123 V CA 1.068 63.298 62.300 -0.116 0.000 1.105 123 V CB -0.471 31.309 31.823 -0.072 0.000 0.713 123 V HN 0.366 nan 8.190 nan 0.000 0.473 124 K N -0.109 120.122 120.400 -0.282 0.000 2.168 124 K HA 0.169 4.489 4.320 0.000 0.000 0.201 124 K C 0.835 176.957 176.600 -0.797 0.000 1.049 124 K CA 1.090 57.066 56.287 -0.519 0.000 0.974 124 K CB 0.076 32.224 32.500 -0.586 0.000 0.792 124 K HN 0.645 nan 8.250 nan 0.000 0.463 125 H N -0.611 118.218 119.070 -0.402 0.000 2.549 125 H HA 0.249 4.805 4.556 0.000 0.000 0.253 125 H C -0.725 174.314 175.328 -0.481 0.000 1.170 125 H CA -0.194 55.592 56.048 -0.436 0.000 0.943 125 H CB 1.114 30.594 29.762 -0.470 0.000 1.849 125 H HN -0.103 nan 8.280 nan 0.000 0.603 126 T N -0.620 113.756 114.554 -0.298 0.000 2.812 126 T HA 0.586 4.936 4.350 0.000 0.000 0.294 126 T C 0.014 174.648 174.700 -0.109 0.000 1.159 126 T CA -0.232 61.753 62.100 -0.192 0.000 1.008 126 T CB 1.209 69.957 68.868 -0.200 0.000 1.289 126 T HN 0.190 nan 8.240 nan 0.000 0.514 127 A N 1.562 124.345 122.820 -0.061 0.000 2.412 127 A HA 0.471 4.792 4.320 0.000 0.000 0.253 127 A C 0.761 178.327 177.584 -0.030 0.000 1.334 127 A CA -0.181 51.831 52.037 -0.040 0.000 0.929 127 A CB -0.554 18.432 19.000 -0.023 0.000 0.983 127 A HN 0.566 nan 8.150 nan 0.000 0.508 128 S N 1.505 117.183 115.700 -0.037 0.000 2.537 128 S HA 0.045 4.515 4.470 0.000 0.000 0.286 128 S C 0.529 175.128 174.600 -0.002 0.000 1.299 128 S CA -0.254 57.937 58.200 -0.015 0.000 1.067 128 S CB 0.180 63.371 63.200 -0.014 0.000 0.864 128 S HN 0.602 nan 8.310 nan 0.000 0.494 129 N N 3.123 121.837 118.700 0.024 0.000 2.508 129 N HA 0.034 4.774 4.740 0.000 0.000 0.253 129 N C 1.106 176.663 175.510 0.078 0.000 1.145 129 N CA -0.492 52.591 53.050 0.056 0.000 0.973 129 N CB 0.252 38.794 38.487 0.092 0.000 1.305 129 N HN 0.445 nan 8.380 nan 0.000 0.506 130 V N 1.807 121.739 119.914 0.029 0.000 2.688 130 V HA -0.025 4.096 4.120 0.000 0.000 0.256 130 V C 1.576 177.683 176.094 0.023 0.000 1.084 130 V CA 1.978 64.281 62.300 0.005 0.000 1.103 130 V CB -0.927 30.884 31.823 -0.020 0.000 0.688 130 V HN 0.493 nan 8.190 nan 0.000 0.480 131 G N -1.213 107.622 108.800 0.058 0.000 3.088 131 G HA2 0.048 4.008 3.960 0.000 0.000 0.217 131 G HA3 0.048 4.008 3.960 0.000 0.000 0.217 131 G C 0.400 175.366 174.900 0.110 0.000 1.159 131 G CA 0.063 45.200 45.100 0.061 0.000 0.760 131 G HN 0.746 nan 8.290 nan 0.000 0.550 132 H N 1.247 120.373 119.070 0.094 0.000 2.964 132 H HA 0.331 4.887 4.556 0.000 0.000 0.328 132 H C 0.442 175.905 175.328 0.226 0.000 1.030 132 H CA 0.195 56.333 56.048 0.151 0.000 1.445 132 H CB 0.364 30.239 29.762 0.189 0.000 1.449 132 H HN 0.078 nan 8.280 nan 0.000 0.581 133 R N 3.937 124.160 120.500 -0.460 0.000 2.407 133 R HA 0.181 4.521 4.340 0.000 0.000 0.303 133 R C 0.243 176.263 176.300 -0.468 0.000 0.981 133 R CA -1.028 54.917 56.100 -0.259 0.000 0.905 133 R CB 0.795 31.010 30.300 -0.142 0.000 1.099 133 R HN 0.809 nan 8.270 nan 0.000 0.459 134 N N 0.751 119.320 118.700 -0.220 0.000 2.366 134 N HA -0.020 4.720 4.740 0.000 0.000 0.277 134 N C 0.638 176.146 175.510 -0.003 0.000 1.275 134 N CA -0.075 52.852 53.050 -0.205 0.000 0.964 134 N CB 0.113 38.432 38.487 -0.280 0.000 1.167 134 N HN 0.547 nan 8.380 nan 0.000 0.568 135 H N -1.266 117.759 119.070 -0.074 0.000 2.457 135 H HA -0.026 4.530 4.556 0.000 0.000 0.297 135 H C 0.790 176.099 175.328 -0.032 0.000 1.092 135 H CA 0.922 56.944 56.048 -0.044 0.000 1.309 135 H CB 0.247 29.993 29.762 -0.027 0.000 1.382 135 H HN 0.485 nan 8.280 nan 0.000 0.535 136 K N -0.305 120.150 120.400 0.093 0.000 2.444 136 K HA 0.047 4.367 4.320 0.000 0.000 0.193 136 K C 1.032 177.653 176.600 0.036 0.000 1.024 136 K CA 0.450 56.771 56.287 0.056 0.000 1.077 136 K CB 0.885 33.416 32.500 0.052 0.000 0.833 136 K HN 0.435 nan 8.250 nan 0.000 0.517 137 G N 1.927 110.742 108.800 0.024 0.000 2.141 137 G HA2 -0.173 3.787 3.960 0.000 0.000 0.231 137 G HA3 -0.173 3.787 3.960 0.000 0.000 0.231 137 G C -0.594 174.320 174.900 0.024 0.000 0.984 137 G CA -0.175 44.930 45.100 0.008 0.000 0.660 137 G HN 0.250 nan 8.290 nan 0.000 0.525 138 D N 1.376 121.807 120.400 0.051 0.000 2.210 138 D HA 0.526 5.167 4.640 0.000 0.000 0.249 138 D C 1.146 177.556 176.300 0.184 0.000 1.078 138 D CA 0.696 54.754 54.000 0.097 0.000 0.875 138 D CB 1.497 42.370 40.800 0.121 0.000 1.175 138 D HN 0.400 nan 8.370 nan 0.000 0.440 139 T N -2.131 112.499 114.554 0.126 0.000 2.847 139 T HA 0.467 4.817 4.350 0.000 0.000 0.279 139 T C 1.375 176.026 174.700 -0.083 0.000 0.984 139 T CA -0.526 61.628 62.100 0.090 0.000 0.988 139 T CB 1.422 70.296 68.868 0.011 0.000 1.040 139 T HN 0.268 nan 8.240 nan 0.000 0.528 140 A N -0.268 122.259 122.820 -0.488 0.000 1.940 140 A HA -0.074 4.246 4.320 0.000 0.000 0.219 140 A C 2.624 180.115 177.584 -0.154 0.000 1.176 140 A CA 1.731 53.470 52.037 -0.497 0.000 0.631 140 A CB -1.482 17.214 19.000 -0.506 0.000 0.814 140 A HN 1.004 nan 8.150 nan 0.000 0.446 141 C N -0.486 118.755 119.300 -0.099 0.000 2.446 141 C HA -0.099 4.361 4.460 0.000 0.000 0.277 141 C C 2.302 177.292 174.990 -0.000 0.000 1.275 141 C CA 1.374 60.369 59.018 -0.038 0.000 1.727 141 C CB -1.349 26.374 27.740 -0.029 0.000 2.010 141 C HN 0.643 nan 8.230 nan 0.000 0.486 142 D N 0.571 120.978 120.400 0.012 0.000 2.104 142 D HA -0.120 4.520 4.640 0.000 0.000 0.194 142 D C 2.114 178.464 176.300 0.083 0.000 0.994 142 D CA 1.271 55.298 54.000 0.044 0.000 0.830 142 D CB -0.547 40.285 40.800 0.053 0.000 0.959 142 D HN 0.499 nan 8.370 nan 0.000 0.452 143 L N 0.501 121.786 121.223 0.103 0.000 2.083 143 L HA -0.158 4.182 4.340 0.000 0.000 0.209 143 L C 2.500 179.480 176.870 0.184 0.000 1.083 143 L CA 0.985 55.930 54.840 0.176 0.000 0.752 143 L CB -0.367 41.767 42.059 0.125 0.000 0.899 143 L HN -0.011 nan 8.230 nan 0.000 0.433 144 A N 0.259 123.125 122.820 0.077 0.000 1.865 144 A HA -0.285 4.035 4.320 0.000 0.000 0.217 144 A C 2.412 180.051 177.584 0.093 0.000 1.191 144 A CA 2.072 54.145 52.037 0.061 0.000 0.623 144 A CB -0.635 18.373 19.000 0.013 0.000 0.826 144 A HN 0.372 nan 8.150 nan 0.000 0.444 145 R N -1.041 119.500 120.500 0.068 0.000 2.073 145 R HA -0.119 4.221 4.340 0.000 0.000 0.234 145 R C 2.004 178.337 176.300 0.055 0.000 1.134 145 R CA 1.592 57.721 56.100 0.049 0.000 0.952 145 R CB -0.463 29.853 30.300 0.028 0.000 0.850 145 R HN 0.364 nan 8.270 nan 0.000 0.433 146 L N 0.186 121.458 121.223 0.081 0.000 2.081 146 L HA -0.200 4.141 4.340 0.000 0.000 0.212 146 L C 1.152 177.964 176.870 -0.096 0.000 1.080 146 L CA 1.771 56.617 54.840 0.011 0.000 0.754 146 L CB -0.400 41.699 42.059 0.067 0.000 0.893 146 L HN 0.260 nan 8.230 nan 0.000 0.433 147 Y N -0.514 119.781 120.300 -0.008 0.000 2.532 147 Y HA 0.389 4.939 4.550 0.000 0.000 0.283 147 Y C 1.641 177.530 175.900 -0.018 0.000 1.181 147 Y CA -0.016 58.076 58.100 -0.014 0.000 1.256 147 Y CB -0.382 38.067 38.460 -0.018 0.000 1.112 147 Y HN 0.203 nan 8.280 nan 0.000 0.521 148 G N 1.054 109.894 108.800 0.067 0.000 2.249 148 G HA2 -0.314 3.646 3.960 0.000 0.000 0.273 148 G HA3 -0.314 3.646 3.960 0.000 0.000 0.273 148 G C 0.344 175.268 174.900 0.041 0.000 1.036 148 G CA -0.232 44.890 45.100 0.036 0.000 0.824 148 G HN 0.201 nan 8.290 nan 0.000 0.504 149 R N 0.896 121.427 120.500 0.052 0.000 3.657 149 R HA 0.130 4.470 4.340 0.000 0.000 0.220 149 R C 1.713 178.021 176.300 0.015 0.000 1.548 149 R CA 0.060 56.175 56.100 0.025 0.000 1.465 149 R CB -0.400 29.909 30.300 0.015 0.000 1.330 149 R HN 0.717 nan 8.270 nan 0.000 0.707 150 N N 0.978 119.685 118.700 0.011 0.000 2.104 150 N HA -0.238 4.502 4.740 0.000 0.000 0.190 150 N C 0.915 176.428 175.510 0.004 0.000 1.024 150 N CA 1.284 54.338 53.050 0.007 0.000 0.853 150 N CB 0.063 38.553 38.487 0.005 0.000 1.008 150 N HN 0.428 nan 8.380 nan 0.000 0.424 151 E N 0.231 120.433 120.200 0.003 0.000 2.153 151 E HA -0.059 4.291 4.350 0.000 0.000 0.194 151 E C 2.018 178.621 176.600 0.004 0.000 0.988 151 E CA 0.726 57.128 56.400 0.004 0.000 0.811 151 E CB 0.143 29.845 29.700 0.004 0.000 0.746 151 E HN 0.190 nan 8.360 nan 0.000 0.466 152 V N 0.441 120.356 119.914 0.002 0.000 2.379 152 V HA -0.194 3.926 4.120 0.000 0.000 0.245 152 V C 2.257 178.350 176.094 -0.001 0.000 1.044 152 V CA 1.045 63.345 62.300 0.000 0.000 1.036 152 V CB -0.087 31.732 31.823 -0.007 0.000 0.664 152 V HN 0.126 nan 8.190 nan 0.000 0.453 153 V N -0.152 119.762 119.914 0.000 0.000 2.295 153 V HA -0.254 3.866 4.120 0.000 0.000 0.246 153 V C 2.575 178.668 176.094 -0.002 0.000 1.049 153 V CA 2.418 64.718 62.300 -0.001 0.000 1.024 153 V CB -0.772 31.053 31.823 0.004 0.000 0.648 153 V HN 0.550 nan 8.190 nan 0.000 0.447 154 S N 0.174 115.874 115.700 -0.000 0.000 2.359 154 S HA -0.205 4.265 4.470 0.000 0.000 0.224 154 S C 1.904 176.503 174.600 -0.001 0.000 1.035 154 S CA 1.936 60.136 58.200 -0.000 0.000 1.018 154 S CB -0.485 62.715 63.200 0.001 0.000 0.876 154 S HN 0.485 nan 8.310 nan 0.000 0.448 155 L N 1.474 122.697 121.223 0.001 0.000 2.046 155 L HA 0.000 4.341 4.340 0.000 0.000 0.208 155 L C 2.088 178.955 176.870 -0.006 0.000 1.077 155 L CA 1.766 56.607 54.840 0.002 0.000 0.747 155 L CB -0.587 41.478 42.059 0.009 0.000 0.896 155 L HN 0.291 nan 8.230 nan 0.000 0.432 156 M N -1.267 118.328 119.600 -0.009 0.000 2.132 156 M HA -0.202 4.279 4.480 0.000 0.000 0.263 156 M C 2.287 178.576 176.300 -0.019 0.000 1.065 156 M CA 1.745 57.034 55.300 -0.018 0.000 1.122 156 M CB -0.426 32.161 32.600 -0.022 0.000 1.365 156 M HN 0.358 nan 8.290 nan 0.000 0.411 157 Q N 0.173 119.965 119.800 -0.013 0.000 2.124 157 Q HA -0.091 4.250 4.340 0.000 0.000 0.202 157 Q C 2.038 178.030 176.000 -0.013 0.000 0.977 157 Q CA 1.484 57.279 55.803 -0.012 0.000 0.850 157 Q CB -0.288 28.445 28.738 -0.008 0.000 0.901 157 Q HN 0.565 nan 8.270 nan 0.000 0.429 158 A N 0.672 123.485 122.820 -0.012 0.000 2.209 158 A HA -0.073 4.247 4.320 0.000 0.000 0.212 158 A C 0.876 178.449 177.584 -0.018 0.000 1.158 158 A CA 0.911 52.941 52.037 -0.012 0.000 0.742 158 A CB -0.077 18.919 19.000 -0.007 0.000 0.790 158 A HN 0.290 nan 8.150 nan 0.000 0.472 159 N N -1.601 117.084 118.700 -0.025 0.000 2.197 159 N HA 0.350 5.090 4.740 0.000 0.000 0.228 159 N C 0.753 176.239 175.510 -0.039 0.000 1.212 159 N CA 0.677 53.705 53.050 -0.038 0.000 0.883 159 N CB 0.913 39.371 38.487 -0.049 0.000 1.107 159 N HN 0.403 nan 8.380 nan 0.000 0.519 160 G N 0.362 109.144 108.800 -0.029 0.000 2.143 160 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 160 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 160 G C 0.615 175.499 174.900 -0.027 0.000 0.991 160 G CA 0.358 45.442 45.100 -0.026 0.000 0.689 160 G HN 0.453 nan 8.290 nan 0.000 0.522 161 A N -0.271 122.531 122.820 -0.029 0.000 2.500 161 A HA 0.714 5.035 4.320 0.000 0.000 0.267 161 A C 1.481 179.049 177.584 -0.026 0.000 1.290 161 A CA 1.260 53.279 52.037 -0.030 0.000 0.928 161 A CB 0.025 19.002 19.000 -0.039 0.000 1.066 161 A HN 1.598 nan 8.150 nan 0.000 0.516 162 G N 0.000 108.788 108.800 -0.019 0.000 5.446 162 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 162 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 162 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925