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 2wds_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIIGVGIDV AEVERFGAAL ERTPALAGRL FLESELLLPG GERRGVASLA DATA SEQUENCE ARFAAKEALA KALGAPAGLL WTDAEVWVEA GGRPRLRVTG TVAARAAELG DATA SEQUENCE VASWHVSLSA DAGIASAVVI AEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 S N 0.636 116.314 115.700 -0.038 0.000 2.667 2 S HA 0.727 5.205 4.470 0.014 0.000 0.292 2 S C -0.818 173.751 174.600 -0.051 0.000 1.126 2 S CA -0.842 57.334 58.200 -0.039 0.000 0.881 2 S CB 1.871 65.049 63.200 -0.036 0.000 1.132 2 S HN 0.571 nan 8.310 nan 0.000 0.492 3 I N 1.633 122.174 120.570 -0.049 0.000 2.556 3 I HA 0.163 4.341 4.170 0.014 0.000 0.284 3 I C 0.528 176.606 176.117 -0.065 0.000 1.114 3 I CA 0.233 61.499 61.300 -0.057 0.000 1.418 3 I CB 0.388 38.361 38.000 -0.045 0.000 1.394 3 I HN 0.627 nan 8.210 nan 0.000 0.552 4 I N 4.212 124.727 120.570 -0.092 0.000 3.339 4 I HA 0.256 4.435 4.170 0.014 0.000 0.285 4 I C 1.033 177.107 176.117 -0.071 0.000 1.201 4 I CA 0.194 61.440 61.300 -0.090 0.000 1.434 4 I CB 0.306 38.228 38.000 -0.130 0.000 1.152 4 I HN 0.691 nan 8.210 nan 0.000 0.443 5 G N 0.021 108.777 108.800 -0.075 0.000 2.632 5 G HA2 0.506 4.474 3.960 0.014 0.000 0.292 5 G HA3 0.506 4.474 3.960 0.014 0.000 0.292 5 G C -2.126 172.767 174.900 -0.013 0.000 1.465 5 G CA -0.299 44.781 45.100 -0.034 0.000 0.824 5 G HN -0.217 nan 8.290 nan 0.000 0.509 6 V N -0.251 119.669 119.914 0.009 0.000 2.823 6 V HA 0.985 5.113 4.120 0.014 0.000 0.312 6 V C 0.160 176.277 176.094 0.038 0.000 1.072 6 V CA 0.276 62.592 62.300 0.028 0.000 0.937 6 V CB 2.097 33.928 31.823 0.014 0.000 1.013 6 V HN 1.610 nan 8.190 nan 0.000 0.430 7 G N 4.642 113.473 108.800 0.052 0.000 2.620 7 G HA2 0.735 4.704 3.960 0.014 0.000 0.301 7 G HA3 0.735 4.704 3.960 0.014 0.000 0.301 7 G C -1.814 173.103 174.900 0.028 0.000 1.347 7 G CA -0.530 44.593 45.100 0.038 0.000 0.971 7 G HN 0.900 nan 8.290 nan 0.000 0.488 8 I N 0.523 121.100 120.570 0.012 0.000 2.730 8 I HA 0.687 4.865 4.170 0.014 0.000 0.298 8 I C -1.879 174.235 176.117 -0.005 0.000 1.089 8 I CA -0.857 60.447 61.300 0.006 0.000 1.041 8 I CB 2.705 40.710 38.000 0.007 0.000 1.235 8 I HN 0.508 nan 8.210 nan 0.000 0.423 9 D N 4.915 125.308 120.400 -0.012 0.000 2.859 9 D HA 0.540 5.188 4.640 0.014 0.000 0.223 9 D C -1.595 174.699 176.300 -0.009 0.000 1.218 9 D CA -0.213 53.774 54.000 -0.021 0.000 0.850 9 D CB 2.369 43.131 40.800 -0.064 0.000 1.656 9 D HN 0.339 nan 8.370 nan 0.000 0.484 10 V N 0.453 120.372 119.914 0.008 0.000 2.540 10 V HA 1.001 5.129 4.120 0.014 0.000 0.302 10 V C -0.561 175.560 176.094 0.045 0.000 1.035 10 V CA -0.860 61.452 62.300 0.020 0.000 0.873 10 V CB 1.225 33.061 31.823 0.021 0.000 0.992 10 V HN 0.727 nan 8.190 nan 0.000 0.428 11 A N 3.102 125.951 122.820 0.048 0.000 2.330 11 A HA 0.665 4.993 4.320 0.014 0.000 0.313 11 A C -0.216 177.409 177.584 0.068 0.000 1.124 11 A CA -0.626 51.463 52.037 0.087 0.000 0.774 11 A CB 1.186 20.246 19.000 0.100 0.000 1.198 11 A HN 1.000 nan 8.150 nan 0.000 0.465 12 E N 2.479 122.732 120.200 0.088 0.000 2.265 12 E HA 0.220 4.578 4.350 0.014 0.000 0.272 12 E C 0.581 177.240 176.600 0.099 0.000 1.067 12 E CA -0.329 56.117 56.400 0.076 0.000 0.900 12 E CB 0.737 30.479 29.700 0.071 0.000 1.017 12 E HN 0.462 nan 8.360 nan 0.000 0.431 13 V N 5.073 125.035 119.914 0.080 0.000 2.295 13 V HA -0.244 3.884 4.120 0.014 0.000 0.246 13 V C 2.337 178.503 176.094 0.120 0.000 1.049 13 V CA 1.954 64.317 62.300 0.104 0.000 1.024 13 V CB -0.525 31.338 31.823 0.066 0.000 0.648 13 V HN 0.764 nan 8.190 nan 0.000 0.447 14 E N 0.671 120.915 120.200 0.073 0.000 2.058 14 E HA -0.280 4.078 4.350 0.014 0.000 0.194 14 E C 2.431 179.057 176.600 0.044 0.000 0.997 14 E CA 1.899 58.328 56.400 0.048 0.000 0.801 14 E CB -0.171 29.547 29.700 0.030 0.000 0.746 14 E HN 0.550 nan 8.360 nan 0.000 0.450 15 R N -0.758 119.778 120.500 0.059 0.000 2.081 15 R HA -0.156 4.192 4.340 0.014 0.000 0.235 15 R C 2.450 178.773 176.300 0.038 0.000 1.131 15 R CA 1.459 57.585 56.100 0.043 0.000 0.960 15 R CB -0.543 29.792 30.300 0.059 0.000 0.856 15 R HN 0.166 nan 8.270 nan 0.000 0.436 16 F N 0.728 120.637 119.950 -0.068 0.000 2.102 16 F HA 0.012 4.546 4.527 0.013 0.000 0.298 16 F C 2.080 177.811 175.800 -0.115 0.000 1.105 16 F CA 1.938 59.857 58.000 -0.134 0.000 1.239 16 F CB -0.838 38.089 39.000 -0.122 0.000 0.991 16 F HN 0.119 nan 8.300 nan 0.000 0.474 17 G N -0.306 108.467 108.800 -0.046 0.000 2.440 17 G HA2 -0.270 3.698 3.960 0.014 0.000 0.218 17 G HA3 -0.270 3.698 3.960 0.014 0.000 0.218 17 G C 1.835 176.634 174.900 -0.167 0.000 1.154 17 G CA 0.918 45.946 45.100 -0.121 0.000 0.767 17 G HN 0.616 nan 8.290 nan 0.000 0.552 18 A N 1.107 123.857 122.820 -0.117 0.000 1.933 18 A HA 0.259 4.587 4.320 0.014 0.000 0.218 18 A C 2.817 180.307 177.584 -0.157 0.000 1.175 18 A CA 2.258 54.231 52.037 -0.107 0.000 0.628 18 A CB -0.747 18.215 19.000 -0.064 0.000 0.814 18 A HN 0.802 nan 8.150 nan 0.000 0.444 19 A N -0.207 122.477 122.820 -0.226 0.000 1.902 19 A HA -0.033 4.295 4.320 0.014 0.000 0.217 19 A C 2.156 179.551 177.584 -0.315 0.000 1.181 19 A CA 1.458 53.333 52.037 -0.270 0.000 0.623 19 A CB -0.593 18.204 19.000 -0.338 0.000 0.818 19 A HN 0.474 nan 8.150 nan 0.000 0.443 20 L N -0.929 120.039 121.223 -0.425 0.000 2.083 20 L HA -0.189 4.159 4.340 0.014 0.000 0.209 20 L C 2.664 179.414 176.870 -0.200 0.000 1.083 20 L CA 1.748 56.380 54.840 -0.347 0.000 0.752 20 L CB -0.434 41.395 42.059 -0.384 0.000 0.899 20 L HN 0.462 nan 8.230 nan 0.000 0.433 21 E N 0.605 120.705 120.200 -0.167 0.000 2.107 21 E HA -0.222 4.137 4.350 0.014 0.000 0.191 21 E C 2.214 178.757 176.600 -0.094 0.000 0.982 21 E CA 1.106 57.441 56.400 -0.109 0.000 0.809 21 E CB -0.021 29.627 29.700 -0.088 0.000 0.756 21 E HN 0.173 nan 8.360 nan 0.000 0.459 22 R N -0.847 119.591 120.500 -0.104 0.000 2.096 22 R HA 0.001 4.349 4.340 0.014 0.000 0.235 22 R C -0.068 176.186 176.300 -0.077 0.000 1.127 22 R CA 1.592 57.643 56.100 -0.082 0.000 0.968 22 R CB 0.049 30.299 30.300 -0.083 0.000 0.861 22 R HN 0.023 nan 8.270 nan 0.000 0.440 23 T N 1.375 115.871 114.554 -0.096 0.000 2.934 23 T HA 0.243 4.601 4.350 0.014 0.000 0.328 23 T C -2.262 172.389 174.700 -0.083 0.000 1.068 23 T CA -1.438 60.612 62.100 -0.082 0.000 1.018 23 T CB 1.926 70.742 68.868 -0.087 0.000 1.009 23 T HN 0.011 nan 8.240 nan 0.000 0.471 24 P HA -0.147 nan 4.420 nan 0.000 0.217 24 P C 1.459 178.731 177.300 -0.048 0.000 1.151 24 P CA 0.805 63.873 63.100 -0.052 0.000 0.849 24 P CB 0.173 31.851 31.700 -0.037 0.000 0.787 25 A N -1.332 121.461 122.820 -0.045 0.000 2.119 25 A HA -0.106 4.222 4.320 0.014 0.000 0.217 25 A C 2.010 179.561 177.584 -0.054 0.000 1.153 25 A CA 0.757 52.772 52.037 -0.037 0.000 0.692 25 A CB -1.381 17.603 19.000 -0.027 0.000 0.799 25 A HN 0.131 nan 8.150 nan 0.000 0.458 26 L N -0.049 121.119 121.223 -0.091 0.000 2.017 26 L HA -0.112 4.236 4.340 0.014 0.000 0.208 26 L C 2.669 179.455 176.870 -0.141 0.000 1.073 26 L CA 2.180 56.932 54.840 -0.145 0.000 0.745 26 L CB -0.872 41.060 42.059 -0.212 0.000 0.894 26 L HN 0.344 nan 8.230 nan 0.000 0.432 27 A N -0.613 122.166 122.820 -0.068 0.000 1.917 27 A HA -0.151 4.177 4.320 0.014 0.000 0.219 27 A C 2.294 179.942 177.584 0.107 0.000 1.182 27 A CA 1.755 53.842 52.037 0.083 0.000 0.633 27 A CB -1.581 17.477 19.000 0.097 0.000 0.819 27 A HN 0.544 nan 8.150 nan 0.000 0.448 28 G N -1.378 107.447 108.800 0.042 0.000 2.534 28 G HA2 -0.097 3.871 3.960 0.014 0.000 0.217 28 G HA3 -0.097 3.871 3.960 0.014 0.000 0.217 28 G C 1.677 176.589 174.900 0.020 0.000 1.128 28 G CA 0.569 45.699 45.100 0.050 0.000 0.784 28 G HN 0.550 nan 8.290 nan 0.000 0.542 29 R N -0.519 119.960 120.500 -0.036 0.000 2.119 29 R HA 0.210 4.558 4.340 0.014 0.000 0.222 29 R C 2.242 178.475 176.300 -0.111 0.000 1.088 29 R CA 0.461 56.538 56.100 -0.037 0.000 0.984 29 R CB -0.182 30.087 30.300 -0.052 0.000 0.884 29 R HN 0.343 nan 8.270 nan 0.000 0.447 30 L N -0.749 120.261 121.223 -0.355 0.000 2.298 30 L HA 0.162 4.510 4.340 0.014 0.000 0.209 30 L C -0.058 176.449 176.870 -0.605 0.000 1.084 30 L CA 0.427 54.816 54.840 -0.752 0.000 0.816 30 L CB 0.194 41.469 42.059 -1.307 0.000 0.967 30 L HN -0.053 nan 8.230 nan 0.000 0.460 31 F N -0.451 119.531 119.950 0.052 0.000 2.551 31 F HA 0.461 4.998 4.527 0.018 0.000 0.316 31 F C 0.014 175.853 175.800 0.065 0.000 1.089 31 F CA -1.084 56.961 58.000 0.074 0.000 0.915 31 F CB 1.226 40.261 39.000 0.059 0.000 1.186 31 F HN -0.290 nan 8.300 nan 0.000 0.456 32 L N 2.087 123.473 121.223 0.270 0.000 2.464 32 L HA 0.195 4.543 4.340 0.014 0.000 0.264 32 L C 1.298 178.255 176.870 0.145 0.000 1.199 32 L CA -0.209 54.731 54.840 0.166 0.000 0.818 32 L CB 0.551 42.688 42.059 0.130 0.000 1.102 32 L HN 0.641 nan 8.230 nan 0.000 0.473 33 E N 0.554 120.811 120.200 0.094 0.000 2.097 33 E HA -0.233 4.125 4.350 0.014 0.000 0.196 33 E C 2.107 178.738 176.600 0.053 0.000 1.000 33 E CA 1.840 58.279 56.400 0.065 0.000 0.804 33 E CB -0.106 29.620 29.700 0.045 0.000 0.740 33 E HN 0.775 nan 8.360 nan 0.000 0.454 34 S N 0.474 116.209 115.700 0.058 0.000 2.382 34 S HA -0.208 4.270 4.470 0.014 0.000 0.228 34 S C 1.774 176.404 174.600 0.050 0.000 1.027 34 S CA 1.247 59.478 58.200 0.052 0.000 0.991 34 S CB -0.299 62.937 63.200 0.061 0.000 0.823 34 S HN 0.275 nan 8.310 nan 0.000 0.469 35 E N 1.108 121.347 120.200 0.066 0.000 2.274 35 E HA 0.081 4.439 4.350 0.014 0.000 0.194 35 E C 1.650 178.195 176.600 -0.092 0.000 0.996 35 E CA 0.772 57.186 56.400 0.024 0.000 0.840 35 E CB -0.314 29.453 29.700 0.112 0.000 0.772 35 E HN 0.545 nan 8.360 nan 0.000 0.491 36 L N 0.757 121.942 121.223 -0.063 0.000 2.599 36 L HA 0.092 4.441 4.340 0.014 0.000 0.230 36 L C 0.509 177.338 176.870 -0.068 0.000 1.141 36 L CA 0.140 54.916 54.840 -0.106 0.000 0.877 36 L CB 0.068 42.103 42.059 -0.041 0.000 1.009 36 L HN 0.016 nan 8.230 nan 0.000 0.447 37 L N -0.141 121.059 121.223 -0.038 0.000 2.342 37 L HA 0.431 4.780 4.340 0.014 0.000 0.271 37 L C -0.216 176.644 176.870 -0.018 0.000 1.008 37 L CA -0.737 54.090 54.840 -0.021 0.000 0.818 37 L CB 2.114 44.172 42.059 -0.003 0.000 1.296 37 L HN -0.087 nan 8.230 nan 0.000 0.427 38 L N 2.817 124.031 121.223 -0.016 0.000 2.466 38 L HA 0.230 4.578 4.340 0.014 0.000 0.257 38 L C -1.069 175.804 176.870 0.005 0.000 1.189 38 L CA -1.479 53.356 54.840 -0.008 0.000 0.813 38 L CB 0.491 42.544 42.059 -0.011 0.000 1.118 38 L HN 0.452 nan 8.230 nan 0.000 0.471 39 P HA -0.172 nan 4.420 nan 0.000 0.217 39 P C 1.112 178.421 177.300 0.016 0.000 1.151 39 P CA 1.529 64.642 63.100 0.022 0.000 0.849 39 P CB 0.075 31.789 31.700 0.024 0.000 0.787 40 G N -1.940 106.865 108.800 0.009 0.000 2.985 40 G HA2 0.267 4.235 3.960 0.014 0.000 0.209 40 G HA3 0.267 4.235 3.960 0.014 0.000 0.209 40 G C 1.134 176.036 174.900 0.004 0.000 1.165 40 G CA 0.593 45.697 45.100 0.007 0.000 0.776 40 G HN 0.491 nan 8.290 nan 0.000 0.541 41 G N -0.313 108.490 108.800 0.004 0.000 2.201 41 G HA2 -0.200 3.768 3.960 0.014 0.000 0.212 41 G HA3 -0.200 3.768 3.960 0.014 0.000 0.212 41 G C 0.192 175.091 174.900 -0.003 0.000 0.994 41 G CA 0.112 45.213 45.100 0.001 0.000 0.644 41 G HN 0.582 nan 8.290 nan 0.000 0.508 42 E N 1.036 121.233 120.200 -0.005 0.000 2.391 42 E HA 0.637 4.995 4.350 0.014 0.000 0.255 42 E C 0.631 177.222 176.600 -0.015 0.000 1.187 42 E CA -0.535 55.859 56.400 -0.009 0.000 0.941 42 E CB 0.470 30.165 29.700 -0.009 0.000 1.010 42 E HN 0.177 nan 8.360 nan 0.000 0.458 43 R N 1.672 122.161 120.500 -0.019 0.000 2.442 43 R HA 0.134 4.482 4.340 0.014 0.000 0.291 43 R C 0.148 176.426 176.300 -0.036 0.000 1.069 43 R CA -0.193 55.891 56.100 -0.028 0.000 1.022 43 R CB 0.123 30.407 30.300 -0.026 0.000 0.976 43 R HN 0.490 nan 8.270 nan 0.000 0.443 44 R N 1.018 121.485 120.500 -0.054 0.000 2.537 44 R HA 0.108 4.457 4.340 0.014 0.000 0.280 44 R C 0.393 176.656 176.300 -0.062 0.000 1.058 44 R CA 0.310 56.370 56.100 -0.067 0.000 1.057 44 R CB 0.499 30.733 30.300 -0.109 0.000 0.973 44 R HN 0.763 nan 8.270 nan 0.000 0.438 45 G N 1.413 110.187 108.800 -0.044 0.000 2.599 45 G HA2 0.132 4.100 3.960 0.014 0.000 0.264 45 G HA3 0.132 4.100 3.960 0.014 0.000 0.264 45 G C 0.923 175.815 174.900 -0.013 0.000 1.200 45 G CA -0.764 44.321 45.100 -0.025 0.000 0.896 45 G HN 0.500 nan 8.290 nan 0.000 0.536 46 V N 1.387 121.312 119.914 0.017 0.000 2.343 46 V HA -0.210 3.918 4.120 0.014 0.000 0.247 46 V C 3.238 179.391 176.094 0.098 0.000 1.051 46 V CA 2.565 64.912 62.300 0.078 0.000 1.036 46 V CB -0.990 30.877 31.823 0.073 0.000 0.654 46 V HN 0.838 nan 8.190 nan 0.000 0.451 47 A N -0.826 122.022 122.820 0.047 0.000 1.902 47 A HA -0.231 4.098 4.320 0.014 0.000 0.217 47 A C 2.551 180.133 177.584 -0.004 0.000 1.181 47 A CA 2.230 54.283 52.037 0.026 0.000 0.623 47 A CB -0.735 18.273 19.000 0.014 0.000 0.818 47 A HN 0.480 nan 8.150 nan 0.000 0.443 48 S N -0.710 114.980 115.700 -0.017 0.000 2.383 48 S HA -0.026 4.452 4.470 0.014 0.000 0.227 48 S C 1.895 176.453 174.600 -0.071 0.000 1.026 48 S CA 1.145 59.321 58.200 -0.041 0.000 0.981 48 S CB -0.452 62.720 63.200 -0.047 0.000 0.818 48 S HN 0.491 nan 8.310 nan 0.000 0.472 49 L N 0.981 122.156 121.223 -0.080 0.000 2.093 49 L HA -0.017 4.332 4.340 0.014 0.000 0.208 49 L C 2.929 179.776 176.870 -0.039 0.000 1.085 49 L CA 1.134 55.891 54.840 -0.138 0.000 0.755 49 L CB -0.675 41.331 42.059 -0.090 0.000 0.904 49 L HN 0.391 nan 8.230 nan 0.000 0.435 50 A N 0.121 122.855 122.820 -0.143 0.000 1.933 50 A HA -0.175 4.153 4.320 0.014 0.000 0.218 50 A C 2.525 179.990 177.584 -0.198 0.000 1.175 50 A CA 1.703 53.437 52.037 -0.505 0.000 0.628 50 A CB -0.621 18.222 19.000 -0.261 0.000 0.814 50 A HN 0.403 nan 8.150 nan 0.000 0.444 51 A N -0.267 122.505 122.820 -0.079 0.000 1.933 51 A HA -0.141 4.187 4.320 0.014 0.000 0.218 51 A C 2.228 179.817 177.584 0.007 0.000 1.175 51 A CA 1.579 53.597 52.037 -0.032 0.000 0.628 51 A CB -0.391 18.593 19.000 -0.025 0.000 0.814 51 A HN 0.543 nan 8.150 nan 0.000 0.444 52 R N -1.979 118.553 120.500 0.053 0.000 2.090 52 R HA -0.026 4.322 4.340 0.014 0.000 0.228 52 R C 1.926 178.384 176.300 0.264 0.000 1.110 52 R CA 1.347 57.544 56.100 0.161 0.000 0.973 52 R CB -0.457 29.958 30.300 0.192 0.000 0.869 52 R HN 0.579 nan 8.270 nan 0.000 0.440 53 F N 1.478 121.484 119.950 0.093 0.000 2.095 53 F HA -0.186 4.346 4.527 0.010 0.000 0.298 53 F C 2.187 177.970 175.800 -0.028 0.000 1.104 53 F CA 1.458 59.417 58.000 -0.069 0.000 1.232 53 F CB -0.526 38.196 39.000 -0.462 0.000 0.987 53 F HN -0.002 nan 8.300 nan 0.000 0.475 54 A N 0.468 123.206 122.820 -0.137 0.000 1.940 54 A HA -0.098 4.231 4.320 0.014 0.000 0.219 54 A C 2.434 179.949 177.584 -0.115 0.000 1.176 54 A CA 1.977 53.912 52.037 -0.170 0.000 0.631 54 A CB -1.617 17.344 19.000 -0.064 0.000 0.814 54 A HN 0.549 nan 8.150 nan 0.000 0.446 55 A N -0.228 122.566 122.820 -0.044 0.000 1.902 55 A HA -0.164 4.164 4.320 0.014 0.000 0.217 55 A C 2.116 179.682 177.584 -0.030 0.000 1.181 55 A CA 1.784 53.809 52.037 -0.021 0.000 0.623 55 A CB -0.403 18.599 19.000 0.003 0.000 0.818 55 A HN 0.557 nan 8.150 nan 0.000 0.443 56 K N -0.712 119.688 120.400 -0.000 0.000 2.097 56 K HA -0.125 4.203 4.320 0.014 0.000 0.205 56 K C 2.043 178.621 176.600 -0.038 0.000 1.050 56 K CA 1.385 57.692 56.287 0.035 0.000 0.938 56 K CB -0.096 32.563 32.500 0.265 0.000 0.718 56 K HN 0.640 nan 8.250 nan 0.000 0.442 57 E N 0.643 120.780 120.200 -0.105 0.000 2.072 57 E HA -0.146 4.212 4.350 0.014 0.000 0.191 57 E C 1.939 178.482 176.600 -0.095 0.000 0.985 57 E CA 0.879 57.192 56.400 -0.145 0.000 0.801 57 E CB 0.030 29.573 29.700 -0.263 0.000 0.750 57 E HN 0.318 nan 8.360 nan 0.000 0.452 58 A N 1.138 123.916 122.820 -0.070 0.000 1.902 58 A HA -0.168 4.160 4.320 0.014 0.000 0.217 58 A C 2.163 179.759 177.584 0.019 0.000 1.181 58 A CA 1.106 53.132 52.037 -0.018 0.000 0.623 58 A CB -0.687 18.311 19.000 -0.003 0.000 0.818 58 A HN 0.406 nan 8.150 nan 0.000 0.443 59 L N -0.622 120.601 121.223 -0.001 0.000 2.012 59 L HA -0.163 4.185 4.340 0.014 0.000 0.210 59 L C 2.766 179.650 176.870 0.024 0.000 1.073 59 L CA 1.723 56.575 54.840 0.020 0.000 0.748 59 L CB -0.410 41.544 42.059 -0.174 0.000 0.891 59 L HN 0.379 nan 8.230 nan 0.000 0.431 60 A N 0.047 122.825 122.820 -0.069 0.000 1.883 60 A HA -0.267 4.061 4.320 0.014 0.000 0.217 60 A C 2.269 179.836 177.584 -0.029 0.000 1.186 60 A CA 2.132 54.115 52.037 -0.089 0.000 0.624 60 A CB -0.521 18.361 19.000 -0.197 0.000 0.822 60 A HN 0.510 nan 8.150 nan 0.000 0.444 61 K N -0.399 119.989 120.400 -0.019 0.000 2.063 61 K HA -0.084 4.244 4.320 0.014 0.000 0.208 61 K C 2.225 178.844 176.600 0.031 0.000 1.048 61 K CA 1.143 57.431 56.287 0.001 0.000 0.928 61 K CB -0.346 32.154 32.500 -0.001 0.000 0.713 61 K HN 0.452 nan 8.250 nan 0.000 0.442 62 A N 1.020 123.883 122.820 0.073 0.000 2.019 62 A HA -0.096 4.232 4.320 0.014 0.000 0.219 62 A C 1.833 179.468 177.584 0.085 0.000 1.164 62 A CA 1.182 53.276 52.037 0.094 0.000 0.644 62 A CB -0.377 18.732 19.000 0.181 0.000 0.805 62 A HN 0.193 nan 8.150 nan 0.000 0.449 63 L N -1.395 119.891 121.223 0.106 0.000 2.592 63 L HA 0.237 4.585 4.340 0.014 0.000 0.227 63 L C 1.525 178.413 176.870 0.029 0.000 1.127 63 L CA 0.434 55.324 54.840 0.084 0.000 0.884 63 L CB -0.086 42.046 42.059 0.120 0.000 1.065 63 L HN 0.545 nan 8.230 nan 0.000 0.457 64 G N 0.346 109.155 108.800 0.015 0.000 2.143 64 G HA2 -0.285 3.683 3.960 0.014 0.000 0.248 64 G HA3 -0.285 3.683 3.960 0.014 0.000 0.248 64 G C 0.699 175.589 174.900 -0.015 0.000 0.991 64 G CA 0.285 45.385 45.100 -0.001 0.000 0.689 64 G HN 0.641 nan 8.290 nan 0.000 0.522 65 A N -0.668 122.135 122.820 -0.028 0.000 2.261 65 A HA 0.062 4.390 4.320 0.014 0.000 0.282 65 A C -0.142 177.409 177.584 -0.055 0.000 1.403 65 A CA 1.341 53.343 52.037 -0.058 0.000 0.753 65 A CB -1.143 17.820 19.000 -0.060 0.000 1.125 65 A HN 1.362 nan 8.150 nan 0.000 0.358 66 P HA 0.511 nan 4.420 nan 0.000 0.274 66 P C 0.340 177.604 177.300 -0.061 0.000 1.246 66 P CA 0.217 63.291 63.100 -0.043 0.000 0.795 66 P CB 0.719 32.400 31.700 -0.031 0.000 1.006 67 A N 0.345 123.137 122.820 -0.047 0.000 2.466 67 A HA 0.434 4.762 4.320 0.014 0.000 0.238 67 A C 1.380 178.929 177.584 -0.058 0.000 1.074 67 A CA 0.690 52.697 52.037 -0.051 0.000 0.774 67 A CB -1.249 17.732 19.000 -0.031 0.000 1.015 67 A HN 0.964 nan 8.150 nan 0.000 0.498 68 G N -0.033 108.726 108.800 -0.068 0.000 2.175 68 G HA2 -0.176 3.792 3.960 0.014 0.000 0.244 68 G HA3 -0.176 3.792 3.960 0.014 0.000 0.244 68 G C 0.089 174.935 174.900 -0.089 0.000 0.982 68 G CA 0.166 45.228 45.100 -0.063 0.000 0.641 68 G HN 0.802 nan 8.290 nan 0.000 0.527 69 L N 1.112 122.252 121.223 -0.138 0.000 2.416 69 L HA 0.475 4.824 4.340 0.014 0.000 0.272 69 L C 0.924 177.650 176.870 -0.240 0.000 1.161 69 L CA -0.313 54.417 54.840 -0.183 0.000 0.845 69 L CB 0.778 42.696 42.059 -0.235 0.000 1.119 69 L HN 0.055 nan 8.230 nan 0.000 0.464 70 L N 2.031 123.151 121.223 -0.172 0.000 2.295 70 L HA 0.171 4.519 4.340 0.014 0.000 0.285 70 L C 0.395 177.194 176.870 -0.118 0.000 1.035 70 L CA -0.473 54.293 54.840 -0.124 0.000 0.806 70 L CB 1.455 43.501 42.059 -0.022 0.000 1.214 70 L HN 0.696 nan 8.230 nan 0.000 0.426 71 W N 0.536 121.814 121.300 -0.036 0.000 2.342 71 W HA -0.197 4.464 4.660 0.001 0.000 0.297 71 W C 2.510 179.003 176.519 -0.043 0.000 1.213 71 W CA 1.381 58.693 57.345 -0.054 0.000 1.251 71 W CB -0.420 28.995 29.460 -0.076 0.000 1.136 71 W HN 0.665 nan 8.180 nan 0.000 0.526 72 T N -3.354 111.320 114.554 0.199 0.000 3.160 72 T HA -0.060 4.298 4.350 0.014 0.000 0.257 72 T C 0.809 175.551 174.700 0.071 0.000 1.147 72 T CA 0.987 63.163 62.100 0.128 0.000 1.064 72 T CB -0.234 68.698 68.868 0.107 0.000 0.949 72 T HN -0.047 nan 8.240 nan 0.000 0.526 73 D N 1.616 122.036 120.400 0.034 0.000 2.339 73 D HA 0.418 5.066 4.640 0.014 0.000 0.217 73 D C 0.357 176.635 176.300 -0.036 0.000 1.050 73 D CA 0.032 54.028 54.000 -0.006 0.000 0.856 73 D CB 0.401 41.184 40.800 -0.028 0.000 0.922 73 D HN 0.608 nan 8.370 nan 0.000 0.518 74 A N 0.598 123.408 122.820 -0.017 0.000 2.343 74 A HA 0.527 4.855 4.320 0.014 0.000 0.316 74 A C -0.536 177.068 177.584 0.033 0.000 1.104 74 A CA -0.622 51.382 52.037 -0.055 0.000 0.768 74 A CB 1.762 20.700 19.000 -0.103 0.000 1.213 74 A HN -0.025 nan 8.150 nan 0.000 0.456 75 E N 2.449 122.671 120.200 0.037 0.000 2.224 75 E HA 0.520 4.878 4.350 0.014 0.000 0.265 75 E C -1.553 175.132 176.600 0.142 0.000 0.878 75 E CA -0.545 55.926 56.400 0.120 0.000 0.759 75 E CB 1.794 31.574 29.700 0.132 0.000 1.164 75 E HN 0.399 nan 8.360 nan 0.000 0.414 76 V N 6.649 126.648 119.914 0.141 0.000 2.385 76 V HA 0.282 4.410 4.120 0.014 0.000 0.269 76 V C 0.118 176.314 176.094 0.169 0.000 1.043 76 V CA -0.419 61.935 62.300 0.090 0.000 0.906 76 V CB -0.181 31.676 31.823 0.055 0.000 0.995 76 V HN 0.528 nan 8.190 nan 0.000 0.467 77 W N 4.474 125.776 121.300 0.004 0.000 2.703 77 W HA 0.894 5.562 4.660 0.012 0.000 0.359 77 W C -1.510 175.012 176.519 0.006 0.000 1.168 77 W CA -1.312 56.037 57.345 0.005 0.000 1.177 77 W CB 1.226 30.688 29.460 0.004 0.000 1.434 77 W HN 0.242 nan 8.180 nan 0.000 0.618 78 V N 1.689 121.721 119.914 0.198 0.000 2.525 78 V HA 0.163 4.291 4.120 0.014 0.000 0.299 78 V C -0.026 176.134 176.094 0.109 0.000 1.034 78 V CA -0.887 61.410 62.300 -0.005 0.000 0.863 78 V CB 1.365 33.208 31.823 0.034 0.000 0.999 78 V HN 0.537 nan 8.190 nan 0.000 0.423 79 E N 2.288 122.444 120.200 -0.073 0.000 2.409 79 E HA 0.312 4.671 4.350 0.014 0.000 0.257 79 E C 1.340 177.985 176.600 0.075 0.000 1.150 79 E CA 0.272 56.715 56.400 0.071 0.000 0.942 79 E CB 1.004 30.688 29.700 -0.027 0.000 0.979 79 E HN 0.793 nan 8.360 nan 0.000 0.447 80 A N 2.246 125.123 122.820 0.095 0.000 1.917 80 A HA -0.196 4.132 4.320 0.014 0.000 0.219 80 A C 2.091 179.696 177.584 0.035 0.000 1.182 80 A CA 2.074 54.149 52.037 0.063 0.000 0.633 80 A CB -1.136 17.900 19.000 0.060 0.000 0.819 80 A HN 0.774 nan 8.150 nan 0.000 0.448 81 G N -2.278 106.536 108.800 0.024 0.000 2.559 81 G HA2 0.277 4.245 3.960 0.014 0.000 0.216 81 G HA3 0.277 4.245 3.960 0.014 0.000 0.216 81 G C 1.237 176.135 174.900 -0.003 0.000 1.126 81 G CA 0.994 46.099 45.100 0.009 0.000 0.778 81 G HN 1.764 nan 8.290 nan 0.000 0.543 82 G N -0.769 108.026 108.800 -0.009 0.000 2.201 82 G HA2 -0.237 3.731 3.960 0.014 0.000 0.212 82 G HA3 -0.237 3.731 3.960 0.014 0.000 0.212 82 G C 0.495 175.366 174.900 -0.050 0.000 0.994 82 G CA 0.216 45.304 45.100 -0.021 0.000 0.644 82 G HN 0.731 nan 8.290 nan 0.000 0.508 83 R N 2.117 122.575 120.500 -0.070 0.000 2.449 83 R HA 0.410 4.758 4.340 0.014 0.000 0.296 83 R C -2.077 174.109 176.300 -0.191 0.000 1.047 83 R CA -0.803 55.233 56.100 -0.108 0.000 1.018 83 R CB 0.531 30.769 30.300 -0.103 0.000 0.962 83 R HN 0.184 nan 8.270 nan 0.000 0.428 84 P HA 0.213 nan 4.420 nan 0.000 0.278 84 P C -1.162 175.927 177.300 -0.353 0.000 1.238 84 P CA -0.227 62.731 63.100 -0.236 0.000 0.794 84 P CB 1.134 32.755 31.700 -0.132 0.000 0.955 85 R N 1.790 121.952 120.500 -0.563 0.000 2.740 85 R HA 0.566 4.914 4.340 0.014 0.000 0.273 85 R C -0.560 175.476 176.300 -0.440 0.000 0.998 85 R CA -1.039 54.661 56.100 -0.667 0.000 0.900 85 R CB 1.598 31.039 30.300 -1.432 0.000 1.223 85 R HN 0.497 nan 8.270 nan 0.000 0.466 86 L N 1.871 122.983 121.223 -0.184 0.000 2.295 86 L HA 0.574 4.922 4.340 0.014 0.000 0.285 86 L C 0.341 177.243 176.870 0.055 0.000 1.035 86 L CA -0.634 54.148 54.840 -0.096 0.000 0.806 86 L CB 1.519 43.432 42.059 -0.243 0.000 1.214 86 L HN 0.301 nan 8.230 nan 0.000 0.426 87 R N 2.916 123.489 120.500 0.122 0.000 2.480 87 R HA 0.689 5.037 4.340 0.014 0.000 0.306 87 R C -1.284 174.983 176.300 -0.054 0.000 0.958 87 R CA -0.584 55.584 56.100 0.114 0.000 0.861 87 R CB 1.927 32.339 30.300 0.186 0.000 1.171 87 R HN 0.493 nan 8.270 nan 0.000 0.445 88 V N 0.745 120.602 119.914 -0.096 0.000 2.628 88 V HA 0.804 4.932 4.120 0.014 0.000 0.306 88 V C -0.331 175.746 176.094 -0.028 0.000 1.045 88 V CA -0.405 61.823 62.300 -0.121 0.000 0.905 88 V CB 1.598 33.292 31.823 -0.215 0.000 0.997 88 V HN 0.961 nan 8.190 nan 0.000 0.436 89 T N 0.305 114.843 114.554 -0.026 0.000 2.838 89 T HA 0.871 5.229 4.350 0.014 0.000 0.292 89 T C 0.784 175.481 174.700 -0.006 0.000 1.113 89 T CA 0.218 62.315 62.100 -0.005 0.000 1.008 89 T CB 1.102 69.967 68.868 -0.004 0.000 1.259 89 T HN 2.428 nan 8.240 nan 0.000 0.520 90 G N 1.477 110.278 108.800 0.001 0.000 2.660 90 G HA2 -0.403 3.565 3.960 0.014 0.000 0.321 90 G HA3 -0.403 3.565 3.960 0.014 0.000 0.321 90 G C 1.304 176.201 174.900 -0.004 0.000 1.246 90 G CA 2.497 47.596 45.100 -0.001 0.000 1.000 90 G HN 2.063 nan 8.290 nan 0.000 0.550 91 T N -1.423 113.122 114.554 -0.015 0.000 2.788 91 T HA 0.004 4.362 4.350 0.014 0.000 0.268 91 T C 2.350 177.036 174.700 -0.023 0.000 1.044 91 T CA 2.944 65.030 62.100 -0.023 0.000 1.139 91 T CB -0.471 68.372 68.868 -0.041 0.000 0.867 91 T HN 0.837 nan 8.240 nan 0.000 0.454 92 V N 2.099 121.992 119.914 -0.035 0.000 2.379 92 V HA 0.042 4.170 4.120 0.014 0.000 0.245 92 V C 3.269 179.380 176.094 0.029 0.000 1.044 92 V CA 1.395 63.675 62.300 -0.034 0.000 1.036 92 V CB -1.386 30.378 31.823 -0.099 0.000 0.664 92 V HN 0.672 nan 8.190 nan 0.000 0.453 93 A N 0.125 122.963 122.820 0.029 0.000 1.933 93 A HA -0.099 4.229 4.320 0.014 0.000 0.218 93 A C 2.412 180.039 177.584 0.071 0.000 1.175 93 A CA 2.015 54.097 52.037 0.075 0.000 0.628 93 A CB -0.701 18.331 19.000 0.054 0.000 0.814 93 A HN 0.552 nan 8.150 nan 0.000 0.444 94 A N -0.110 122.734 122.820 0.040 0.000 1.902 94 A HA -0.139 4.189 4.320 0.014 0.000 0.217 94 A C 2.186 179.792 177.584 0.036 0.000 1.181 94 A CA 2.102 54.158 52.037 0.031 0.000 0.623 94 A CB -0.424 18.585 19.000 0.014 0.000 0.818 94 A HN 0.465 nan 8.150 nan 0.000 0.443 95 R N 0.292 120.815 120.500 0.038 0.000 2.075 95 R HA 0.019 4.367 4.340 0.014 0.000 0.232 95 R C 2.116 178.460 176.300 0.072 0.000 1.126 95 R CA 1.923 58.048 56.100 0.042 0.000 0.963 95 R CB -0.997 29.322 30.300 0.031 0.000 0.858 95 R HN 0.367 nan 8.270 nan 0.000 0.435 96 A N 0.383 123.281 122.820 0.130 0.000 1.908 96 A HA -0.093 4.235 4.320 0.014 0.000 0.218 96 A C 2.391 180.019 177.584 0.074 0.000 1.181 96 A CA 1.970 54.105 52.037 0.164 0.000 0.627 96 A CB -1.111 18.095 19.000 0.345 0.000 0.818 96 A HN 0.505 nan 8.150 nan 0.000 0.445 97 A N -0.626 122.234 122.820 0.066 0.000 1.930 97 A HA -0.160 4.168 4.320 0.014 0.000 0.217 97 A C 2.008 179.603 177.584 0.018 0.000 1.175 97 A CA 1.684 53.742 52.037 0.035 0.000 0.627 97 A CB -0.526 18.495 19.000 0.035 0.000 0.815 97 A HN 0.668 nan 8.150 nan 0.000 0.443 98 E N -0.188 120.023 120.200 0.019 0.000 2.118 98 E HA -0.164 4.194 4.350 0.014 0.000 0.195 98 E C 1.538 178.138 176.600 0.001 0.000 0.992 98 E CA 1.169 57.574 56.400 0.009 0.000 0.804 98 E CB -0.142 29.564 29.700 0.009 0.000 0.741 98 E HN 0.659 nan 8.360 nan 0.000 0.458 99 L N -1.091 120.132 121.223 -0.001 0.000 2.567 99 L HA 0.221 4.569 4.340 0.014 0.000 0.225 99 L C 1.326 178.175 176.870 -0.035 0.000 1.119 99 L CA 0.376 55.206 54.840 -0.018 0.000 0.871 99 L CB 0.398 42.444 42.059 -0.021 0.000 1.036 99 L HN 0.345 nan 8.230 nan 0.000 0.459 100 G N 0.737 109.519 108.800 -0.030 0.000 2.149 100 G HA2 -0.229 3.740 3.960 0.014 0.000 0.235 100 G HA3 -0.229 3.740 3.960 0.014 0.000 0.235 100 G C 0.102 174.957 174.900 -0.076 0.000 1.018 100 G CA -0.080 44.996 45.100 -0.041 0.000 0.728 100 G HN 0.079 nan 8.290 nan 0.000 0.508 101 V N 0.302 120.154 119.914 -0.103 0.000 2.470 101 V HA 0.504 4.632 4.120 0.014 0.000 0.276 101 V C 1.398 177.391 176.094 -0.168 0.000 1.040 101 V CA 0.965 63.132 62.300 -0.222 0.000 1.008 101 V CB 1.048 32.642 31.823 -0.381 0.000 0.990 101 V HN 0.872 nan 8.190 nan 0.000 0.477 102 A N 3.997 126.706 122.820 -0.185 0.000 2.035 102 A HA 0.379 4.707 4.320 0.014 0.000 0.208 102 A C 1.082 178.593 177.584 -0.122 0.000 1.206 102 A CA 0.555 52.531 52.037 -0.101 0.000 0.773 102 A CB 0.380 19.344 19.000 -0.060 0.000 0.878 102 A HN 0.695 nan 8.150 nan 0.000 0.469 103 S N -1.546 113.995 115.700 -0.264 0.000 2.541 103 S HA 0.596 5.074 4.470 0.014 0.000 0.280 103 S C -2.130 172.170 174.600 -0.500 0.000 1.112 103 S CA -0.500 57.550 58.200 -0.251 0.000 0.925 103 S CB 0.697 63.819 63.200 -0.131 0.000 1.067 103 S HN 0.318 nan 8.310 nan 0.000 0.479 104 W N 3.196 124.310 121.300 -0.310 0.000 2.702 104 W HA 0.572 5.241 4.660 0.014 0.000 0.331 104 W C -0.126 176.066 176.519 -0.545 0.000 1.049 104 W CA -0.565 56.612 57.345 -0.281 0.000 1.230 104 W CB 1.331 30.716 29.460 -0.124 0.000 1.408 104 W HN 0.567 nan 8.180 nan 0.000 0.492 105 H N 2.060 121.270 119.070 0.234 0.000 2.667 105 H HA 0.653 5.217 4.556 0.013 0.000 0.353 105 H C -1.105 174.290 175.328 0.111 0.000 1.072 105 H CA -0.757 55.361 56.048 0.116 0.000 1.214 105 H CB 2.243 32.036 29.762 0.051 0.000 1.600 105 H HN 0.294 nan 8.280 nan 0.000 0.527 106 V N 1.842 121.843 119.914 0.146 0.000 2.925 106 V HA 0.605 4.733 4.120 0.014 0.000 0.311 106 V C -0.934 175.182 176.094 0.037 0.000 1.104 106 V CA -0.357 61.990 62.300 0.078 0.000 0.954 106 V CB 2.435 34.273 31.823 0.025 0.000 1.022 106 V HN 0.797 nan 8.190 nan 0.000 0.427 107 S N 4.952 120.667 115.700 0.024 0.000 2.546 107 S HA 0.826 5.304 4.470 0.014 0.000 0.274 107 S C -1.620 172.978 174.600 -0.003 0.000 1.121 107 S CA -0.618 57.584 58.200 0.003 0.000 0.887 107 S CB 1.506 64.709 63.200 0.006 0.000 1.094 107 S HN 0.738 nan 8.310 nan 0.000 0.474 108 L N 2.333 123.549 121.223 -0.012 0.000 2.370 108 L HA 0.838 5.187 4.340 0.014 0.000 0.266 108 L C -0.410 176.453 176.870 -0.012 0.000 1.002 108 L CA -0.771 54.061 54.840 -0.013 0.000 0.818 108 L CB 2.153 44.200 42.059 -0.019 0.000 1.325 108 L HN 0.655 nan 8.230 nan 0.000 0.418 109 S N 1.043 116.737 115.700 -0.010 0.000 2.535 109 S HA 0.864 5.342 4.470 0.014 0.000 0.272 109 S C -1.713 172.883 174.600 -0.006 0.000 1.149 109 S CA -0.298 57.898 58.200 -0.008 0.000 0.888 109 S CB 1.938 65.135 63.200 -0.005 0.000 1.110 109 S HN 0.817 nan 8.310 nan 0.000 0.463 110 A N 2.973 125.790 122.820 -0.005 0.000 2.398 110 A HA 0.847 5.175 4.320 0.014 0.000 0.301 110 A C -1.273 176.311 177.584 0.001 0.000 1.041 110 A CA -0.366 51.670 52.037 -0.002 0.000 0.711 110 A CB 1.707 20.705 19.000 -0.004 0.000 1.240 110 A HN 0.791 nan 8.150 nan 0.000 0.420 111 D N 0.041 120.443 120.400 0.004 0.000 2.742 111 D HA 0.527 5.175 4.640 0.014 0.000 0.262 111 D C 0.066 176.371 176.300 0.008 0.000 1.240 111 D CA 0.811 54.813 54.000 0.005 0.000 0.752 111 D CB 1.503 42.305 40.800 0.003 0.000 1.290 111 D HN 1.948 nan 8.370 nan 0.000 0.420 112 A N 0.408 123.233 122.820 0.008 0.000 2.783 112 A HA 0.176 4.504 4.320 0.014 0.000 0.292 112 A C 1.514 179.106 177.584 0.014 0.000 1.495 112 A CA 2.319 54.361 52.037 0.010 0.000 0.787 112 A CB -2.224 16.782 19.000 0.009 0.000 1.017 112 A HN 2.004 nan 8.150 nan 0.000 0.516 113 G N -2.306 106.503 108.800 0.015 0.000 2.179 113 G HA2 -0.150 3.818 3.960 0.014 0.000 0.260 113 G HA3 -0.150 3.818 3.960 0.014 0.000 0.260 113 G C 0.315 175.230 174.900 0.026 0.000 0.977 113 G CA 0.831 45.944 45.100 0.021 0.000 0.641 113 G HN 2.492 nan 8.290 nan 0.000 0.533 114 I N -2.543 118.040 120.570 0.021 0.000 2.740 114 I HA 0.932 5.110 4.170 0.014 0.000 0.303 114 I C -0.009 176.116 176.117 0.013 0.000 1.044 114 I CA -1.109 60.204 61.300 0.022 0.000 1.064 114 I CB 2.358 40.370 38.000 0.021 0.000 1.249 114 I HN 0.493 nan 8.210 nan 0.000 0.433 115 A N 3.137 125.962 122.820 0.008 0.000 2.355 115 A HA 0.882 5.211 4.320 0.014 0.000 0.324 115 A C -0.377 177.205 177.584 -0.004 0.000 1.117 115 A CA -0.317 51.717 52.037 -0.005 0.000 0.785 115 A CB 1.386 20.371 19.000 -0.024 0.000 1.254 115 A HN 1.010 nan 8.150 nan 0.000 0.453 116 S N 0.090 115.786 115.700 -0.006 0.000 2.595 116 S HA 0.917 5.395 4.470 0.014 0.000 0.281 116 S C -0.628 173.967 174.600 -0.009 0.000 1.117 116 S CA -0.086 58.111 58.200 -0.005 0.000 0.873 116 S CB 1.813 65.013 63.200 -0.000 0.000 1.108 116 S HN 2.322 nan 8.310 nan 0.000 0.477 117 A N 1.119 123.934 122.820 -0.009 0.000 2.549 117 A HA 0.795 5.123 4.320 0.014 0.000 0.297 117 A C -1.367 176.220 177.584 0.005 0.000 1.061 117 A CA -0.740 51.294 52.037 -0.005 0.000 0.690 117 A CB 1.663 20.656 19.000 -0.012 0.000 1.287 117 A HN 1.136 nan 8.150 nan 0.000 0.402 118 V N 1.386 121.310 119.914 0.016 0.000 2.604 118 V HA 0.678 4.807 4.120 0.014 0.000 0.305 118 V C -0.652 175.476 176.094 0.058 0.000 1.043 118 V CA -0.511 61.807 62.300 0.030 0.000 0.888 118 V CB 1.822 33.659 31.823 0.025 0.000 0.995 118 V HN 0.768 nan 8.190 nan 0.000 0.429 119 V N 5.679 125.643 119.914 0.083 0.000 2.638 119 V HA 0.570 4.699 4.120 0.014 0.000 0.306 119 V C -0.609 175.581 176.094 0.160 0.000 1.052 119 V CA -0.414 61.977 62.300 0.152 0.000 0.885 119 V CB 2.025 33.956 31.823 0.180 0.000 0.999 119 V HN 0.695 nan 8.190 nan 0.000 0.424 120 I N 3.533 124.218 120.570 0.192 0.000 2.465 120 I HA 0.765 4.943 4.170 0.014 0.000 0.291 120 I C 0.208 176.365 176.117 0.066 0.000 1.014 120 I CA -0.670 60.703 61.300 0.122 0.000 1.093 120 I CB 2.015 40.070 38.000 0.092 0.000 1.267 120 I HN 0.675 nan 8.210 nan 0.000 0.431 121 A N 5.658 128.394 122.820 -0.141 0.000 2.292 121 A HA 0.670 4.998 4.320 0.014 0.000 0.319 121 A C -0.537 176.859 177.584 -0.314 0.000 1.206 121 A CA -0.364 51.351 52.037 -0.537 0.000 0.835 121 A CB 1.072 19.636 19.000 -0.726 0.000 1.164 121 A HN 0.798 nan 8.150 nan 0.000 0.505 122 E N 1.803 121.805 120.200 -0.330 0.000 2.317 122 E HA 0.684 5.042 4.350 0.014 0.000 0.270 122 E C -0.251 176.239 176.600 -0.184 0.000 0.885 122 E CA -0.456 55.846 56.400 -0.164 0.000 0.760 122 E CB 2.189 31.877 29.700 -0.021 0.000 1.227 122 E HN 1.112 nan 8.360 nan 0.000 0.434 123 G N 0.000 108.729 108.800 -0.118 0.000 5.446 123 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 123 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 123 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925