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 1s9d_1_A DATA FIRST_RESID 18 DATA SEQUENCE MRILMVGLDA AGKTTILYKL KXXXXXXTIP TIGFNVETVE YKNISFTVWD DATA SEQUENCE VGGQDKIRPL WRHYFQNTQG LIFVVDSNDR ERVNEAREEL MRMLAEDELR DATA SEQUENCE DAVLLVFANK QDLPNAMNAA EITDKLGLHS LRHRNWYIQA TCATSGDGLY DATA SEQUENCE EGLDWLSNQL R 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.278 176.300 -0.036 0.000 1.140 18 M CA 0.000 55.319 55.300 0.031 0.000 0.988 18 M CB 0.000 32.650 32.600 0.084 0.000 1.302 19 R N 0.844 121.297 120.500 -0.078 0.000 2.120 19 R HA 0.055 4.395 4.340 0.001 0.000 0.234 19 R C 0.159 176.340 176.300 -0.198 0.000 1.123 19 R CA 1.078 57.107 56.100 -0.119 0.000 0.975 19 R CB 0.387 30.608 30.300 -0.130 0.000 0.866 19 R HN 0.143 nan 8.270 nan 0.000 0.446 20 I N 2.036 122.418 120.570 -0.314 0.000 2.378 20 I HA 0.259 4.430 4.170 0.001 0.000 0.291 20 I C -0.461 175.551 176.117 -0.175 0.000 0.992 20 I CA -0.772 60.326 61.300 -0.337 0.000 1.154 20 I CB 1.653 39.194 38.000 -0.765 0.000 1.315 20 I HN 0.078 nan 8.210 nan 0.000 0.448 21 L N 6.127 127.283 121.223 -0.111 0.000 2.322 21 L HA 0.595 4.936 4.340 0.001 0.000 0.279 21 L C -0.096 176.785 176.870 0.019 0.000 1.036 21 L CA -0.463 54.351 54.840 -0.043 0.000 0.807 21 L CB 1.900 43.858 42.059 -0.169 0.000 1.226 21 L HN 0.522 nan 8.230 nan 0.000 0.433 22 M N 3.382 123.027 119.600 0.075 0.000 2.190 22 M HA 0.616 5.097 4.480 0.001 0.000 0.312 22 M C -1.736 174.584 176.300 0.033 0.000 0.990 22 M CA -0.438 54.902 55.300 0.067 0.000 0.927 22 M CB 1.695 34.354 32.600 0.098 0.000 1.571 22 M HN 0.352 nan 8.290 nan 0.000 0.427 23 V N 3.352 123.256 119.914 -0.018 0.000 3.001 23 V HA 1.033 5.154 4.120 0.001 0.000 0.314 23 V C -0.002 175.886 176.094 -0.343 0.000 1.099 23 V CA -0.415 61.855 62.300 -0.050 0.000 0.989 23 V CB 2.283 34.165 31.823 0.097 0.000 1.040 23 V HN 1.018 nan 8.190 nan 0.000 0.434 24 G N 1.584 110.193 108.800 -0.319 0.000 2.384 24 G HA2 0.387 4.348 3.960 0.001 0.000 0.300 24 G HA3 0.387 4.348 3.960 0.001 0.000 0.300 24 G C -1.460 173.338 174.900 -0.169 0.000 1.582 24 G CA -1.005 43.791 45.100 -0.506 0.000 0.875 24 G HN 0.656 nan 8.290 nan 0.000 0.628 25 L N 1.009 122.176 121.223 -0.093 0.000 2.492 25 L HA 0.114 4.455 4.340 0.001 0.000 0.280 25 L C 0.347 177.202 176.870 -0.024 0.000 1.240 25 L CA -0.424 54.414 54.840 -0.003 0.000 0.831 25 L CB 0.159 42.239 42.059 0.034 0.000 1.100 25 L HN 0.453 nan 8.230 nan 0.000 0.505 26 D N 1.767 122.167 120.400 -0.000 0.000 2.571 26 D HA 0.138 4.779 4.640 0.001 0.000 0.231 26 D C 0.909 177.204 176.300 -0.009 0.000 1.133 26 D CA 1.295 55.292 54.000 -0.004 0.000 0.862 26 D CB 0.663 41.468 40.800 0.008 0.000 1.179 26 D HN 0.789 nan 8.370 nan 0.000 0.474 27 A N 1.742 124.553 122.820 -0.015 0.000 3.201 27 A HA -0.231 4.090 4.320 0.001 0.000 0.260 27 A C 1.756 179.326 177.584 -0.023 0.000 1.222 27 A CA 1.403 53.431 52.037 -0.014 0.000 1.124 27 A CB -1.865 17.131 19.000 -0.006 0.000 1.155 27 A HN 0.728 nan 8.150 nan 0.000 0.924 28 A N -1.160 121.636 122.820 -0.039 0.000 1.968 28 A HA 0.452 4.773 4.320 0.001 0.000 0.217 28 A C 2.536 180.090 177.584 -0.051 0.000 1.169 28 A CA 2.233 54.239 52.037 -0.052 0.000 0.638 28 A CB -0.453 18.485 19.000 -0.103 0.000 0.812 28 A HN 2.724 nan 8.150 nan 0.000 0.446 29 G N -1.378 107.391 108.800 -0.052 0.000 2.148 29 G HA2 -0.125 3.835 3.960 0.001 0.000 0.120 29 G HA3 -0.125 3.835 3.960 0.001 0.000 0.120 29 G C 0.654 175.517 174.900 -0.062 0.000 1.034 29 G CA 0.410 45.478 45.100 -0.054 0.000 0.710 29 G HN 0.417 nan 8.290 nan 0.000 0.495 30 K N -0.149 120.215 120.400 -0.060 0.000 2.026 30 K HA -0.041 4.280 4.320 0.001 0.000 0.208 30 K C 2.476 179.029 176.600 -0.079 0.000 1.048 30 K CA 1.818 58.068 56.287 -0.062 0.000 0.929 30 K CB -0.278 32.185 32.500 -0.061 0.000 0.713 30 K HN 0.241 nan 8.250 nan 0.000 0.439 31 T N 0.980 115.493 114.554 -0.068 0.000 2.746 31 T HA -0.116 4.234 4.350 0.001 0.000 0.267 31 T C 1.927 176.596 174.700 -0.051 0.000 1.039 31 T CA 1.761 63.804 62.100 -0.096 0.000 1.142 31 T CB -0.375 68.479 68.868 -0.024 0.000 0.866 31 T HN 0.293 nan 8.240 nan 0.000 0.444 32 T N 2.266 116.833 114.554 0.022 0.000 2.665 32 T HA -0.052 4.299 4.350 0.001 0.000 0.268 32 T C 1.942 176.629 174.700 -0.022 0.000 1.035 32 T CA 1.125 63.257 62.100 0.053 0.000 1.151 32 T CB -0.451 68.417 68.868 0.000 0.000 0.862 32 T HN 0.345 nan 8.240 nan 0.000 0.438 33 I N 0.552 121.057 120.570 -0.107 0.000 2.226 33 I HA -0.116 4.054 4.170 0.001 0.000 0.245 33 I C 2.397 178.398 176.117 -0.194 0.000 1.100 33 I CA 1.009 62.197 61.300 -0.188 0.000 1.374 33 I CB -0.355 37.522 38.000 -0.205 0.000 1.057 33 I HN 0.198 nan 8.210 nan 0.000 0.413 34 L N -0.483 120.623 121.223 -0.194 0.000 2.083 34 L HA -0.242 4.099 4.340 0.001 0.000 0.209 34 L C 2.608 179.336 176.870 -0.236 0.000 1.083 34 L CA 1.834 56.525 54.840 -0.248 0.000 0.752 34 L CB -0.659 41.223 42.059 -0.294 0.000 0.899 34 L HN 0.268 nan 8.230 nan 0.000 0.433 35 Y N 0.338 120.594 120.300 -0.073 0.000 2.352 35 Y HA -0.186 4.365 4.550 0.001 0.000 0.292 35 Y C 2.573 178.442 175.900 -0.051 0.000 1.136 35 Y CA 0.812 58.882 58.100 -0.049 0.000 1.227 35 Y CB -0.283 38.153 38.460 -0.041 0.000 0.991 35 Y HN 0.064 nan 8.280 nan 0.000 0.545 36 K N 0.104 120.534 120.400 0.050 0.000 2.097 36 K HA -0.118 4.203 4.320 0.001 0.000 0.206 36 K C 1.905 178.508 176.600 0.005 0.000 1.049 36 K CA 1.184 57.470 56.287 -0.001 0.000 0.933 36 K CB -0.616 31.805 32.500 -0.133 0.000 0.717 36 K HN 0.389 nan 8.250 nan 0.000 0.442 37 L N 0.915 122.067 121.223 -0.119 0.000 2.240 37 L HA -0.043 4.298 4.340 0.001 0.000 0.211 37 L C 1.220 178.116 176.870 0.044 0.000 1.106 37 L CA 0.568 55.321 54.840 -0.145 0.000 0.793 37 L CB -0.261 41.548 42.059 -0.417 0.000 0.927 37 L HN 0.076 nan 8.230 nan 0.000 0.446 46 I N 0.757 121.337 120.570 0.017 0.000 2.608 46 I HA 0.863 5.033 4.170 0.001 0.000 0.295 46 I C -2.395 173.728 176.117 0.010 0.000 1.049 46 I CA -2.560 58.748 61.300 0.013 0.000 1.063 46 I CB 1.798 39.807 38.000 0.014 0.000 1.248 46 I HN 0.306 nan 8.210 nan 0.000 0.424 47 P HA 0.264 nan 4.420 nan 0.000 0.271 47 P C -0.812 176.490 177.300 0.002 0.000 1.220 47 P CA 0.081 63.182 63.100 0.002 0.000 0.768 47 P CB 0.881 32.580 31.700 -0.001 0.000 0.848 48 T N 3.676 118.229 114.554 -0.002 0.000 2.928 48 T HA 0.299 4.650 4.350 0.001 0.000 0.296 48 T C 0.132 174.821 174.700 -0.018 0.000 1.000 48 T CA -0.549 61.550 62.100 -0.002 0.000 0.989 48 T CB 0.887 69.760 68.868 0.008 0.000 1.005 48 T HN 0.189 nan 8.240 nan 0.000 0.442 49 I N 3.506 124.062 120.570 -0.024 0.000 2.598 49 I HA 0.517 4.688 4.170 0.001 0.000 0.284 49 I C 1.235 177.309 176.117 -0.071 0.000 1.140 49 I CA 0.992 62.263 61.300 -0.050 0.000 1.420 49 I CB -0.204 37.771 38.000 -0.042 0.000 1.387 49 I HN 1.028 nan 8.210 nan 0.000 0.553 50 G N 6.320 115.036 108.800 -0.141 0.000 2.278 50 G HA2 0.004 3.964 3.960 0.001 0.000 0.265 50 G HA3 0.004 3.964 3.960 0.001 0.000 0.265 50 G C -0.989 173.728 174.900 -0.304 0.000 1.329 50 G CA -1.024 43.931 45.100 -0.241 0.000 1.017 50 G HN 0.237 nan 8.290 nan 0.000 0.472 51 F N 0.966 120.870 119.950 -0.078 0.000 2.459 51 F HA 0.424 4.951 4.527 0.001 0.000 0.346 51 F C 1.109 176.845 175.800 -0.106 0.000 1.128 51 F CA 0.074 58.006 58.000 -0.113 0.000 1.268 51 F CB 0.875 39.763 39.000 -0.188 0.000 1.161 51 F HN 0.420 nan 8.300 nan 0.000 0.583 52 N N 1.935 120.672 118.700 0.062 0.000 2.739 52 N HA 0.129 4.870 4.740 0.001 0.000 0.266 52 N C -1.176 174.326 175.510 -0.014 0.000 1.168 52 N CA -0.099 52.956 53.050 0.007 0.000 1.055 52 N CB -0.049 38.432 38.487 -0.008 0.000 1.393 52 N HN 0.325 nan 8.380 nan 0.000 0.514 53 V N 2.717 122.622 119.914 -0.015 0.000 2.485 53 V HA 0.024 4.144 4.120 0.001 0.000 0.287 53 V C 0.378 176.445 176.094 -0.045 0.000 1.022 53 V CA 0.265 62.535 62.300 -0.050 0.000 1.067 53 V CB 0.160 31.961 31.823 -0.037 0.000 0.967 53 V HN 0.555 nan 8.190 nan 0.000 0.479 54 E N 3.020 123.184 120.200 -0.060 0.000 2.185 54 E HA 0.600 4.951 4.350 0.001 0.000 0.261 54 E C -0.423 176.159 176.600 -0.030 0.000 0.879 54 E CA -0.347 56.015 56.400 -0.063 0.000 0.756 54 E CB 2.159 31.799 29.700 -0.100 0.000 1.152 54 E HN 0.669 nan 8.360 nan 0.000 0.416 55 T N 1.500 116.048 114.554 -0.010 0.000 2.889 55 T HA 0.555 4.906 4.350 0.001 0.000 0.315 55 T C -1.871 172.861 174.700 0.054 0.000 1.291 55 T CA -0.595 61.531 62.100 0.043 0.000 1.028 55 T CB 1.879 70.779 68.868 0.054 0.000 1.235 55 T HN 0.227 nan 8.240 nan 0.000 0.491 56 V N 2.470 122.454 119.914 0.116 0.000 3.120 56 V HA 0.628 4.749 4.120 0.001 0.000 0.303 56 V C -1.539 174.692 176.094 0.229 0.000 1.238 56 V CA -0.734 61.645 62.300 0.132 0.000 1.008 56 V CB 2.379 34.249 31.823 0.078 0.000 1.064 56 V HN 0.934 nan 8.190 nan 0.000 0.434 57 E N 3.672 123.994 120.200 0.204 0.000 2.146 57 E HA 0.304 4.654 4.350 0.001 0.000 0.282 57 E C -1.777 175.010 176.600 0.312 0.000 0.989 57 E CA -0.153 56.394 56.400 0.244 0.000 0.799 57 E CB 1.877 31.663 29.700 0.144 0.000 1.088 57 E HN 0.590 nan 8.360 nan 0.000 0.397 58 Y N 2.151 122.615 120.300 0.274 0.000 2.326 58 Y HA 0.176 4.726 4.550 0.001 0.000 0.329 58 Y C 0.244 176.285 175.900 0.236 0.000 0.973 58 Y CA -0.877 57.338 58.100 0.191 0.000 1.162 58 Y CB 0.883 39.346 38.460 0.004 0.000 1.147 58 Y HN 0.607 nan 8.280 nan 0.000 0.456 59 K N 4.580 124.779 120.400 -0.335 0.000 3.125 59 K HA -0.311 4.010 4.320 0.001 0.000 0.268 59 K C 0.202 176.777 176.600 -0.041 0.000 1.078 59 K CA 1.046 57.177 56.287 -0.260 0.000 0.775 59 K CB -1.127 31.183 32.500 -0.315 0.000 1.253 59 K HN 0.882 nan 8.250 nan 0.000 0.486 60 N N -0.638 118.064 118.700 0.004 0.000 2.741 60 N HA -0.207 4.534 4.740 0.001 0.000 0.250 60 N C -1.058 174.487 175.510 0.057 0.000 1.115 60 N CA 1.795 54.864 53.050 0.032 0.000 0.724 60 N CB -0.590 37.899 38.487 0.003 0.000 1.090 60 N HN 0.518 nan 8.380 nan 0.000 0.558 61 I N 0.428 121.070 120.570 0.121 0.000 2.533 61 I HA 0.233 4.404 4.170 0.001 0.000 0.290 61 I C 0.206 176.385 176.117 0.103 0.000 1.056 61 I CA -0.918 60.419 61.300 0.062 0.000 1.057 61 I CB 1.947 39.958 38.000 0.019 0.000 1.240 61 I HN 0.185 nan 8.210 nan 0.000 0.423 62 S N 5.155 120.864 115.700 0.015 0.000 2.528 62 S HA 0.545 5.016 4.470 0.001 0.000 0.277 62 S C -0.809 173.757 174.600 -0.058 0.000 1.297 62 S CA -0.325 57.916 58.200 0.069 0.000 1.052 62 S CB 0.245 63.475 63.200 0.049 0.000 0.917 62 S HN 0.331 nan 8.310 nan 0.000 0.492 63 F N 1.257 121.250 119.950 0.072 0.000 2.467 63 F HA 0.489 5.017 4.527 0.001 0.000 0.336 63 F C 0.600 176.422 175.800 0.037 0.000 1.123 63 F CA -0.460 57.572 58.000 0.054 0.000 0.964 63 F CB 2.471 41.501 39.000 0.050 0.000 1.136 63 F HN 0.534 nan 8.300 nan 0.000 0.447 64 T N 2.900 117.559 114.554 0.174 0.000 2.886 64 T HA 0.394 4.745 4.350 0.001 0.000 0.292 64 T C -0.657 174.114 174.700 0.119 0.000 1.012 64 T CA -0.631 61.545 62.100 0.128 0.000 0.982 64 T CB 1.884 70.828 68.868 0.126 0.000 1.018 64 T HN 0.167 nan 8.240 nan 0.000 0.451 65 V N 3.776 123.727 119.914 0.061 0.000 2.508 65 V HA 0.192 4.312 4.120 0.001 0.000 0.281 65 V C -0.303 175.807 176.094 0.026 0.000 1.041 65 V CA -0.458 61.861 62.300 0.032 0.000 1.016 65 V CB 0.585 32.389 31.823 -0.031 0.000 0.984 65 V HN 0.758 nan 8.190 nan 0.000 0.478 66 W N 5.523 126.737 121.300 -0.143 0.000 2.294 66 W HA 0.291 4.951 4.660 0.001 0.000 0.314 66 W C -0.361 176.032 176.519 -0.210 0.000 1.044 66 W CA -0.792 56.415 57.345 -0.231 0.000 1.284 66 W CB 1.500 30.803 29.460 -0.261 0.000 1.231 66 W HN 0.575 nan 8.180 nan 0.000 0.419 67 D N 4.491 124.586 120.400 -0.509 0.000 2.338 67 D HA 0.050 4.690 4.640 0.001 0.000 0.255 67 D C 0.953 177.142 176.300 -0.184 0.000 1.237 67 D CA 0.054 53.893 54.000 -0.268 0.000 0.883 67 D CB 1.331 41.988 40.800 -0.239 0.000 1.087 67 D HN 0.274 nan 8.370 nan 0.000 0.485 68 V N 2.131 122.085 119.914 0.068 0.000 3.577 68 V HA 0.324 4.445 4.120 0.001 0.000 0.294 68 V C 1.725 177.988 176.094 0.282 0.000 1.317 68 V CA 0.516 63.002 62.300 0.310 0.000 1.169 68 V CB 0.079 32.122 31.823 0.368 0.000 1.011 68 V HN 0.466 nan 8.190 nan 0.000 0.426 69 G N 0.884 109.788 108.800 0.173 0.000 2.559 69 G HA2 0.165 4.125 3.960 0.001 0.000 0.216 69 G HA3 0.165 4.125 3.960 0.001 0.000 0.216 69 G C 0.834 175.831 174.900 0.162 0.000 1.126 69 G CA 0.511 45.698 45.100 0.145 0.000 0.778 69 G HN 0.821 nan 8.290 nan 0.000 0.543 70 G N -0.715 108.216 108.800 0.219 0.000 2.570 70 G HA2 0.411 4.372 3.960 0.001 0.000 0.276 70 G HA3 0.411 4.372 3.960 0.001 0.000 0.276 70 G C 0.077 175.050 174.900 0.121 0.000 1.346 70 G CA -0.595 44.609 45.100 0.173 0.000 1.034 70 G HN 0.391 nan 8.290 nan 0.000 0.512 71 Q N -1.063 118.783 119.800 0.077 0.000 2.443 71 Q HA 0.072 4.413 4.340 0.001 0.000 0.232 71 Q C 0.769 176.761 176.000 -0.013 0.000 1.026 71 Q CA -0.498 55.325 55.803 0.034 0.000 0.924 71 Q CB 0.736 29.488 28.738 0.022 0.000 1.256 71 Q HN 0.461 nan 8.270 nan 0.000 0.519 72 D N 0.964 121.344 120.400 -0.033 0.000 2.149 72 D HA -0.151 4.490 4.640 0.001 0.000 0.198 72 D C 1.204 177.430 176.300 -0.123 0.000 0.990 72 D CA 1.402 55.351 54.000 -0.085 0.000 0.839 72 D CB 0.142 40.911 40.800 -0.053 0.000 0.948 72 D HN 0.384 nan 8.370 nan 0.000 0.460 73 K N -0.026 120.329 120.400 -0.074 0.000 2.211 73 K HA -0.128 4.193 4.320 0.001 0.000 0.204 73 K C 1.681 178.224 176.600 -0.095 0.000 1.047 73 K CA 0.852 57.098 56.287 -0.068 0.000 0.935 73 K CB -0.063 32.419 32.500 -0.029 0.000 0.728 73 K HN 0.330 nan 8.250 nan 0.000 0.452 74 I N -2.484 118.013 120.570 -0.120 0.000 3.883 74 I HA 0.088 4.259 4.170 0.001 0.000 0.326 74 I C 1.409 177.283 176.117 -0.405 0.000 1.283 74 I CA 0.198 61.423 61.300 -0.126 0.000 1.161 74 I CB -0.020 37.992 38.000 0.020 0.000 1.012 74 I HN -0.158 nan 8.210 nan 0.000 0.421 75 R N 1.500 121.607 120.500 -0.655 0.000 2.105 75 R HA -0.059 4.282 4.340 0.001 0.000 0.239 75 R C -0.365 175.558 176.300 -0.629 0.000 1.135 75 R CA 1.550 56.939 56.100 -1.186 0.000 0.967 75 R CB -1.889 27.853 30.300 -0.930 0.000 0.861 75 R HN 0.373 nan 8.270 nan 0.000 0.442 76 P HA -0.160 nan 4.420 nan 0.000 0.218 76 P C 0.943 178.216 177.300 -0.044 0.000 1.146 76 P CA 1.221 64.247 63.100 -0.122 0.000 0.813 76 P CB -0.046 31.608 31.700 -0.078 0.000 0.778 77 L N -3.040 118.165 121.223 -0.030 0.000 2.275 77 L HA -0.090 4.251 4.340 0.001 0.000 0.215 77 L C 2.013 179.055 176.870 0.287 0.000 1.119 77 L CA 0.853 55.775 54.840 0.136 0.000 0.790 77 L CB -0.802 41.372 42.059 0.191 0.000 0.919 77 L HN 0.080 nan 8.230 nan 0.000 0.443 78 W N 1.279 122.576 121.300 -0.005 0.000 2.467 78 W HA -0.063 4.597 4.660 0.001 0.000 0.275 78 W C 2.678 178.889 176.519 -0.514 0.000 1.239 78 W CA 0.419 57.664 57.345 -0.166 0.000 1.266 78 W CB -0.687 28.603 29.460 -0.283 0.000 1.112 78 W HN 0.261 nan 8.180 nan 0.000 0.576 79 R N 0.722 121.164 120.500 -0.097 0.000 2.096 79 R HA -0.261 4.080 4.340 0.001 0.000 0.240 79 R C 2.062 178.245 176.300 -0.194 0.000 1.139 79 R CA 2.126 58.140 56.100 -0.143 0.000 0.952 79 R CB -2.084 28.212 30.300 -0.006 0.000 0.854 79 R HN 0.388 nan 8.270 nan 0.000 0.436 80 H N -0.112 118.846 119.070 -0.186 0.000 2.457 80 H HA -0.103 4.454 4.556 0.001 0.000 0.294 80 H C 1.296 176.492 175.328 -0.219 0.000 1.064 80 H CA 1.169 57.095 56.048 -0.202 0.000 1.330 80 H CB -0.491 29.124 29.762 -0.246 0.000 1.395 80 H HN 0.281 nan 8.280 nan 0.000 0.541 81 Y N 0.356 120.196 120.300 -0.766 0.000 2.333 81 Y HA -0.126 4.425 4.550 0.001 0.000 0.290 81 Y C 1.610 177.380 175.900 -0.217 0.000 1.144 81 Y CA 0.879 58.639 58.100 -0.567 0.000 1.228 81 Y CB -0.227 37.870 38.460 -0.606 0.000 0.985 81 Y HN 0.172 nan 8.280 nan 0.000 0.542 82 F N -0.520 119.345 119.950 -0.142 0.000 2.776 82 F HA 0.031 4.559 4.527 0.002 0.000 0.300 82 F C 1.882 177.633 175.800 -0.082 0.000 1.116 82 F CA -0.223 57.679 58.000 -0.164 0.000 1.375 82 F CB -0.990 37.902 39.000 -0.180 0.000 1.109 82 F HN 0.123 nan 8.300 nan 0.000 0.585 83 Q N 0.194 120.059 119.800 0.109 0.000 2.135 83 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 83 Q C 1.201 177.230 176.000 0.048 0.000 0.981 83 Q CA 1.372 57.217 55.803 0.070 0.000 0.856 83 Q CB -0.171 28.602 28.738 0.058 0.000 0.902 83 Q HN 0.274 nan 8.270 nan 0.000 0.425 84 N N -0.196 118.533 118.700 0.050 0.000 2.270 84 N HA 0.023 4.763 4.740 0.001 0.000 0.198 84 N C -0.550 174.959 175.510 -0.001 0.000 1.117 84 N CA 0.297 53.361 53.050 0.024 0.000 0.845 84 N CB 0.727 39.233 38.487 0.032 0.000 0.980 84 N HN 0.015 nan 8.380 nan 0.000 0.486 85 T N 1.016 115.569 114.554 -0.001 0.000 2.749 85 T HA 0.189 4.540 4.350 0.001 0.000 0.295 85 T C 1.232 175.889 174.700 -0.072 0.000 0.936 85 T CA -0.054 62.011 62.100 -0.058 0.000 1.060 85 T CB 1.472 70.276 68.868 -0.106 0.000 0.904 85 T HN 0.132 nan 8.240 nan 0.000 0.500 86 Q N 1.594 121.342 119.800 -0.086 0.000 2.350 86 Q HA 0.262 4.603 4.340 0.001 0.000 0.225 86 Q C 0.973 176.925 176.000 -0.080 0.000 0.878 86 Q CA -0.263 55.494 55.803 -0.076 0.000 0.935 86 Q CB 1.017 29.707 28.738 -0.079 0.000 1.099 86 Q HN 0.748 nan 8.270 nan 0.000 0.527 87 G N 0.842 109.581 108.800 -0.103 0.000 2.667 87 G HA2 0.545 4.505 3.960 0.001 0.000 0.298 87 G HA3 0.545 4.505 3.960 0.001 0.000 0.298 87 G C -2.158 172.693 174.900 -0.082 0.000 1.377 87 G CA -0.474 44.583 45.100 -0.073 0.000 0.964 87 G HN 0.000 nan 8.290 nan 0.000 0.493 88 L N 1.952 123.157 121.223 -0.031 0.000 2.372 88 L HA 0.645 4.986 4.340 0.001 0.000 0.274 88 L C -0.651 176.238 176.870 0.032 0.000 0.988 88 L CA -0.737 54.087 54.840 -0.027 0.000 0.833 88 L CB 1.224 43.254 42.059 -0.047 0.000 1.236 88 L HN 0.447 nan 8.230 nan 0.000 0.410 89 I N 5.133 125.722 120.570 0.033 0.000 2.325 89 I HA 0.225 4.396 4.170 0.001 0.000 0.291 89 I C -0.824 175.329 176.117 0.059 0.000 1.019 89 I CA -0.163 61.142 61.300 0.009 0.000 1.302 89 I CB 0.781 38.786 38.000 0.008 0.000 1.401 89 I HN 0.542 nan 8.210 nan 0.000 0.485 90 F N 7.558 127.479 119.950 -0.048 0.000 2.388 90 F HA 0.505 5.033 4.527 0.001 0.000 0.358 90 F C -0.422 175.398 175.800 0.032 0.000 1.122 90 F CA -0.572 57.421 58.000 -0.011 0.000 1.056 90 F CB 1.065 40.046 39.000 -0.032 0.000 1.155 90 F HN 0.041 nan 8.300 nan 0.000 0.461 91 V N 7.330 126.956 119.914 -0.480 0.000 2.394 91 V HA 0.528 4.649 4.120 0.001 0.000 0.282 91 V C -0.651 175.265 176.094 -0.297 0.000 1.031 91 V CA -0.814 61.379 62.300 -0.179 0.000 0.881 91 V CB 1.315 33.085 31.823 -0.089 0.000 0.982 91 V HN 0.583 nan 8.190 nan 0.000 0.451 92 V N 3.599 123.504 119.914 -0.016 0.000 2.656 92 V HA 0.498 4.619 4.120 0.001 0.000 0.307 92 V C -0.701 175.414 176.094 0.034 0.000 1.051 92 V CA -0.590 61.738 62.300 0.046 0.000 0.893 92 V CB 2.169 34.118 31.823 0.209 0.000 0.999 92 V HN 0.964 nan 8.190 nan 0.000 0.426 93 D N 4.004 124.415 120.400 0.020 0.000 2.348 93 D HA 0.165 4.806 4.640 0.001 0.000 0.259 93 D C 1.064 177.379 176.300 0.025 0.000 1.296 93 D CA 0.475 54.482 54.000 0.013 0.000 0.931 93 D CB 1.386 42.188 40.800 0.005 0.000 1.067 93 D HN 0.577 nan 8.370 nan 0.000 0.503 94 S N 3.216 118.930 115.700 0.022 0.000 2.481 94 S HA -0.147 4.324 4.470 0.001 0.000 0.231 94 S C 1.542 176.151 174.600 0.014 0.000 0.996 94 S CA 0.257 58.471 58.200 0.023 0.000 0.942 94 S CB -0.055 63.157 63.200 0.021 0.000 0.768 94 S HN 0.537 nan 8.310 nan 0.000 0.520 95 N N 1.681 120.387 118.700 0.009 0.000 2.461 95 N HA -0.031 4.710 4.740 0.001 0.000 0.188 95 N C -0.355 175.160 175.510 0.008 0.000 1.134 95 N CA 0.322 53.375 53.050 0.006 0.000 0.878 95 N CB 0.135 38.623 38.487 0.001 0.000 0.972 95 N HN 0.049 nan 8.380 nan 0.000 0.456 96 D N 0.074 120.482 120.400 0.012 0.000 2.518 96 D HA 0.195 4.836 4.640 0.001 0.000 0.230 96 D C 0.662 176.972 176.300 0.016 0.000 1.138 96 D CA -0.176 53.833 54.000 0.014 0.000 0.964 96 D CB 0.200 41.010 40.800 0.017 0.000 1.011 96 D HN 0.119 nan 8.370 nan 0.000 0.517 97 R N 0.956 121.463 120.500 0.012 0.000 2.115 97 R HA -0.054 4.287 4.340 0.001 0.000 0.230 97 R C 1.481 177.788 176.300 0.011 0.000 1.111 97 R CA 0.815 56.921 56.100 0.010 0.000 0.976 97 R CB 0.373 30.677 30.300 0.006 0.000 0.870 97 R HN 0.344 nan 8.270 nan 0.000 0.445 98 E N 0.333 120.540 120.200 0.011 0.000 2.274 98 E HA -0.107 4.244 4.350 0.001 0.000 0.194 98 E C 1.122 177.732 176.600 0.016 0.000 0.996 98 E CA 0.891 57.298 56.400 0.012 0.000 0.840 98 E CB 0.194 29.900 29.700 0.010 0.000 0.772 98 E HN 0.323 nan 8.360 nan 0.000 0.491 99 R N 0.197 120.710 120.500 0.022 0.000 2.546 99 R HA 0.148 4.489 4.340 0.001 0.000 0.320 99 R C 1.829 178.152 176.300 0.039 0.000 1.021 99 R CA -0.102 56.017 56.100 0.030 0.000 1.088 99 R CB 0.485 30.805 30.300 0.034 0.000 1.278 99 R HN -0.091 nan 8.270 nan 0.000 0.557 100 V N 1.267 121.199 119.914 0.030 0.000 2.515 100 V HA -0.209 3.912 4.120 0.001 0.000 0.250 100 V C 1.342 177.449 176.094 0.022 0.000 1.058 100 V CA 1.802 64.122 62.300 0.033 0.000 1.064 100 V CB -0.127 31.708 31.823 0.020 0.000 0.675 100 V HN 0.370 nan 8.190 nan 0.000 0.461 101 N N 0.105 118.812 118.700 0.012 0.000 2.270 101 N HA -0.161 4.580 4.740 0.001 0.000 0.181 101 N C 1.817 177.332 175.510 0.009 0.000 1.016 101 N CA 1.570 54.619 53.050 -0.001 0.000 0.870 101 N CB -0.259 38.226 38.487 -0.004 0.000 0.979 101 N HN 0.713 nan 8.380 nan 0.000 0.431 102 E N 0.869 121.086 120.200 0.029 0.000 2.150 102 E HA -0.062 4.289 4.350 0.001 0.000 0.193 102 E C 1.711 178.358 176.600 0.077 0.000 0.985 102 E CA 0.762 57.189 56.400 0.045 0.000 0.814 102 E CB 0.078 29.808 29.700 0.049 0.000 0.752 102 E HN 0.273 nan 8.360 nan 0.000 0.466 103 A N 1.895 124.776 122.820 0.101 0.000 1.873 103 A HA -0.184 4.136 4.320 0.001 0.000 0.215 103 A C 2.241 179.854 177.584 0.048 0.000 1.186 103 A CA 1.454 53.617 52.037 0.209 0.000 0.616 103 A CB -0.616 18.542 19.000 0.263 0.000 0.823 103 A HN 0.256 nan 8.150 nan 0.000 0.442 104 R N 0.119 120.590 120.500 -0.049 0.000 2.096 104 R HA -0.226 4.115 4.340 0.001 0.000 0.240 104 R C 1.996 178.210 176.300 -0.143 0.000 1.139 104 R CA 2.120 58.126 56.100 -0.157 0.000 0.952 104 R CB -0.396 29.837 30.300 -0.112 0.000 0.854 104 R HN 0.703 nan 8.270 nan 0.000 0.436 105 E N -0.234 119.931 120.200 -0.059 0.000 2.077 105 E HA -0.241 4.110 4.350 0.001 0.000 0.193 105 E C 1.948 178.540 176.600 -0.014 0.000 0.989 105 E CA 1.401 57.781 56.400 -0.033 0.000 0.800 105 E CB -0.081 29.618 29.700 -0.001 0.000 0.746 105 E HN 0.369 nan 8.360 nan 0.000 0.452 106 E N 1.286 121.508 120.200 0.036 0.000 2.051 106 E HA -0.186 4.164 4.350 0.001 0.000 0.192 106 E C 1.998 178.623 176.600 0.042 0.000 0.991 106 E CA 0.619 57.088 56.400 0.115 0.000 0.799 106 E CB -0.269 29.584 29.700 0.256 0.000 0.748 106 E HN 0.164 nan 8.360 nan 0.000 0.449 107 L N -0.078 120.993 121.223 -0.255 0.000 2.013 107 L HA -0.199 4.142 4.340 0.001 0.000 0.212 107 L C 2.093 178.819 176.870 -0.240 0.000 1.073 107 L CA 2.027 56.544 54.840 -0.539 0.000 0.753 107 L CB -0.506 40.884 42.059 -1.115 0.000 0.890 107 L HN 0.225 nan 8.230 nan 0.000 0.432 108 M N -0.908 118.577 119.600 -0.190 0.000 2.175 108 M HA -0.118 4.363 4.480 0.001 0.000 0.264 108 M C 2.423 178.690 176.300 -0.056 0.000 1.063 108 M CA 1.399 56.623 55.300 -0.126 0.000 1.119 108 M CB -1.144 31.388 32.600 -0.112 0.000 1.377 108 M HN 0.316 nan 8.290 nan 0.000 0.415 109 R N -0.470 120.021 120.500 -0.015 0.000 2.083 109 R HA -0.135 4.206 4.340 0.001 0.000 0.237 109 R C 2.176 178.512 176.300 0.059 0.000 1.137 109 R CA 1.290 57.411 56.100 0.036 0.000 0.951 109 R CB -0.212 30.136 30.300 0.080 0.000 0.851 109 R HN 0.281 nan 8.270 nan 0.000 0.434 110 M N 0.446 120.083 119.600 0.062 0.000 2.117 110 M HA -0.115 4.366 4.480 0.001 0.000 0.262 110 M C 2.236 178.521 176.300 -0.025 0.000 1.065 110 M CA 1.494 56.819 55.300 0.041 0.000 1.114 110 M CB -0.752 31.868 32.600 0.033 0.000 1.361 110 M HN 0.159 nan 8.290 nan 0.000 0.408 111 L N -0.594 120.602 121.223 -0.045 0.000 2.362 111 L HA -0.084 4.257 4.340 0.001 0.000 0.219 111 L C 2.239 179.096 176.870 -0.022 0.000 1.134 111 L CA 0.523 55.334 54.840 -0.049 0.000 0.807 111 L CB -0.782 41.232 42.059 -0.075 0.000 0.927 111 L HN 0.218 nan 8.230 nan 0.000 0.447 112 A N -1.307 121.508 122.820 -0.007 0.000 2.218 112 A HA 0.018 4.338 4.320 0.001 0.000 0.209 112 A C 0.821 178.424 177.584 0.031 0.000 1.168 112 A CA 0.092 52.134 52.037 0.009 0.000 0.804 112 A CB -0.108 18.897 19.000 0.008 0.000 0.834 112 A HN 0.164 nan 8.150 nan 0.000 0.482 113 E N 1.112 121.340 120.200 0.046 0.000 2.366 113 E HA 0.016 4.366 4.350 0.001 0.000 0.266 113 E C -0.105 176.536 176.600 0.069 0.000 1.015 113 E CA -0.097 56.358 56.400 0.093 0.000 0.906 113 E CB 0.686 30.473 29.700 0.146 0.000 0.979 113 E HN 0.239 nan 8.360 nan 0.000 0.443 114 D N 2.462 122.905 120.400 0.072 0.000 2.133 114 D HA -0.187 4.454 4.640 0.001 0.000 0.192 114 D C 1.193 177.528 176.300 0.059 0.000 1.001 114 D CA 1.252 55.285 54.000 0.055 0.000 0.844 114 D CB 0.336 41.166 40.800 0.050 0.000 0.944 114 D HN 0.400 nan 8.370 nan 0.000 0.447 115 E N -0.396 119.862 120.200 0.097 0.000 2.418 115 E HA -0.034 4.317 4.350 0.001 0.000 0.197 115 E C 1.477 178.107 176.600 0.051 0.000 1.026 115 E CA 0.242 56.701 56.400 0.099 0.000 0.862 115 E CB 0.149 29.954 29.700 0.176 0.000 0.799 115 E HN 0.415 nan 8.360 nan 0.000 0.518 116 L N 0.397 121.627 121.223 0.011 0.000 2.818 116 L HA 0.251 4.592 4.340 0.001 0.000 0.243 116 L C 2.132 178.988 176.870 -0.023 0.000 1.185 116 L CA -0.217 54.590 54.840 -0.055 0.000 0.988 116 L CB 0.033 42.000 42.059 -0.154 0.000 1.292 116 L HN -0.055 nan 8.230 nan 0.000 0.519 117 R N 1.061 121.563 120.500 0.004 0.000 2.103 117 R HA -0.184 4.157 4.340 0.001 0.000 0.242 117 R C 0.644 176.954 176.300 0.017 0.000 1.142 117 R CA 1.918 58.026 56.100 0.014 0.000 0.960 117 R CB 0.138 30.449 30.300 0.018 0.000 0.858 117 R HN 0.377 nan 8.270 nan 0.000 0.439 118 D N -0.130 120.275 120.400 0.008 0.000 2.369 118 D HA 0.129 4.770 4.640 0.001 0.000 0.211 118 D C -0.158 176.146 176.300 0.007 0.000 1.077 118 D CA 0.199 54.205 54.000 0.011 0.000 0.842 118 D CB 0.604 41.405 40.800 0.001 0.000 0.947 118 D HN 0.266 nan 8.370 nan 0.000 0.509 119 A N 1.039 123.855 122.820 -0.006 0.000 2.540 119 A HA 0.181 4.502 4.320 0.001 0.000 0.239 119 A C 0.655 178.257 177.584 0.031 0.000 1.061 119 A CA -0.097 51.931 52.037 -0.014 0.000 0.758 119 A CB 0.429 19.398 19.000 -0.052 0.000 0.991 119 A HN -0.004 nan 8.150 nan 0.000 0.502 120 V N 3.298 123.233 119.914 0.035 0.000 2.637 120 V HA 0.189 4.309 4.120 0.001 0.000 0.296 120 V C 0.209 176.401 176.094 0.163 0.000 1.046 120 V CA -0.073 62.293 62.300 0.109 0.000 1.066 120 V CB 0.936 32.781 31.823 0.037 0.000 0.968 120 V HN 0.745 nan 8.190 nan 0.000 0.483 121 L N 6.430 127.812 121.223 0.266 0.000 2.305 121 L HA 0.640 4.981 4.340 0.001 0.000 0.284 121 L C -0.797 176.243 176.870 0.283 0.000 1.013 121 L CA -0.259 54.716 54.840 0.224 0.000 0.819 121 L CB 1.370 43.534 42.059 0.175 0.000 1.227 121 L HN 0.622 nan 8.230 nan 0.000 0.417 122 L N 6.444 127.772 121.223 0.176 0.000 2.305 122 L HA 0.642 4.983 4.340 0.001 0.000 0.284 122 L C -1.139 175.688 176.870 -0.072 0.000 1.013 122 L CA -0.247 54.618 54.840 0.042 0.000 0.819 122 L CB 1.738 43.792 42.059 -0.010 0.000 1.227 122 L HN 0.405 nan 8.230 nan 0.000 0.417 123 V N 5.903 125.796 119.914 -0.035 0.000 2.370 123 V HA 0.370 4.491 4.120 0.001 0.000 0.279 123 V C -0.449 175.660 176.094 0.024 0.000 1.029 123 V CA -0.293 62.023 62.300 0.028 0.000 0.870 123 V CB 1.006 32.867 31.823 0.063 0.000 0.984 123 V HN 0.489 nan 8.190 nan 0.000 0.451 124 F N 3.501 123.501 119.950 0.084 0.000 2.371 124 F HA 0.542 5.069 4.527 0.001 0.000 0.363 124 F C 0.820 176.636 175.800 0.026 0.000 1.122 124 F CA -1.268 56.754 58.000 0.036 0.000 1.129 124 F CB 1.162 40.160 39.000 -0.003 0.000 1.173 124 F HN 0.538 nan 8.300 nan 0.000 0.489 125 A N 4.155 127.107 122.820 0.220 0.000 2.805 125 A HA 0.261 4.582 4.320 0.001 0.000 0.301 125 A C 0.359 177.985 177.584 0.070 0.000 1.557 125 A CA -0.309 51.798 52.037 0.116 0.000 1.254 125 A CB -0.833 18.212 19.000 0.074 0.000 1.114 125 A HN 0.670 nan 8.150 nan 0.000 0.553 126 N N 1.225 119.954 118.700 0.049 0.000 2.458 126 N HA 0.302 5.043 4.740 0.001 0.000 0.271 126 N C 0.014 175.514 175.510 -0.017 0.000 1.210 126 N CA -0.166 52.876 53.050 -0.013 0.000 0.978 126 N CB 0.325 38.790 38.487 -0.037 0.000 1.206 126 N HN 0.483 nan 8.380 nan 0.000 0.536 127 K N -0.147 120.231 120.400 -0.038 0.000 3.167 127 K HA -0.172 4.149 4.320 0.001 0.000 0.272 127 K C -0.081 176.508 176.600 -0.018 0.000 1.137 127 K CA 0.187 56.457 56.287 -0.028 0.000 0.800 127 K CB -1.280 31.208 32.500 -0.020 0.000 1.253 127 K HN 0.591 nan 8.250 nan 0.000 0.497 128 Q N 0.881 120.669 119.800 -0.019 0.000 2.436 128 Q HA -0.106 4.235 4.340 0.001 0.000 0.209 128 Q C 1.676 177.669 176.000 -0.011 0.000 0.965 128 Q CA 1.692 57.489 55.803 -0.010 0.000 0.910 128 Q CB 0.008 28.742 28.738 -0.007 0.000 0.980 128 Q HN 0.646 nan 8.270 nan 0.000 0.491 129 D N -0.289 120.101 120.400 -0.017 0.000 2.219 129 D HA -0.135 4.506 4.640 0.001 0.000 0.205 129 D C 0.553 176.846 176.300 -0.011 0.000 0.970 129 D CA 0.204 54.196 54.000 -0.015 0.000 0.851 129 D CB -0.145 40.644 40.800 -0.019 0.000 0.943 129 D HN 0.199 nan 8.370 nan 0.000 0.488 130 L N 1.941 123.158 121.223 -0.010 0.000 2.410 130 L HA 0.101 4.441 4.340 0.001 0.000 0.273 130 L C -0.927 175.940 176.870 -0.005 0.000 1.152 130 L CA -1.511 53.325 54.840 -0.008 0.000 0.855 130 L CB 0.617 42.672 42.059 -0.007 0.000 1.129 130 L HN -0.165 nan 8.230 nan 0.000 0.463 131 P HA -0.195 nan 4.420 nan 0.000 0.217 131 P C 0.678 177.978 177.300 -0.001 0.000 1.151 131 P CA 1.460 64.558 63.100 -0.002 0.000 0.849 131 P CB 0.219 31.917 31.700 -0.002 0.000 0.787 132 N N -1.157 117.542 118.700 -0.001 0.000 2.238 132 N HA 0.248 4.989 4.740 0.001 0.000 0.222 132 N C -0.195 175.315 175.510 0.001 0.000 1.133 132 N CA -0.317 52.733 53.050 0.000 0.000 0.854 132 N CB -0.213 38.274 38.487 0.000 0.000 1.041 132 N HN -0.024 nan 8.380 nan 0.000 0.510 133 A N 0.630 123.450 122.820 0.001 0.000 2.498 133 A HA 0.184 4.505 4.320 0.001 0.000 0.239 133 A C 0.541 178.127 177.584 0.004 0.000 1.068 133 A CA -0.072 51.967 52.037 0.003 0.000 0.766 133 A CB -0.055 18.946 19.000 0.002 0.000 1.003 133 A HN 0.405 nan 8.150 nan 0.000 0.497 134 M N 2.723 122.326 119.600 0.006 0.000 2.248 134 M HA 0.027 4.508 4.480 0.001 0.000 0.345 134 M C 0.760 177.064 176.300 0.008 0.000 1.243 134 M CA -0.118 55.185 55.300 0.007 0.000 1.090 134 M CB -0.060 32.545 32.600 0.008 0.000 1.683 134 M HN 0.911 nan 8.290 nan 0.000 0.450 135 N N 2.532 121.236 118.700 0.006 0.000 2.379 135 N HA 0.316 5.057 4.740 0.001 0.000 0.260 135 N C 0.585 176.100 175.510 0.009 0.000 1.254 135 N CA -0.053 53.002 53.050 0.007 0.000 0.958 135 N CB 0.329 38.819 38.487 0.005 0.000 1.208 135 N HN 0.682 nan 8.380 nan 0.000 0.532 136 A N 0.132 122.957 122.820 0.008 0.000 1.940 136 A HA -0.075 4.245 4.320 0.001 0.000 0.219 136 A C 2.183 179.773 177.584 0.011 0.000 1.176 136 A CA 2.382 54.424 52.037 0.007 0.000 0.631 136 A CB -1.542 17.455 19.000 -0.005 0.000 0.814 136 A HN 0.905 nan 8.150 nan 0.000 0.446 137 A N -0.343 122.485 122.820 0.013 0.000 1.877 137 A HA -0.204 4.117 4.320 0.001 0.000 0.216 137 A C 2.049 179.644 177.584 0.018 0.000 1.186 137 A CA 1.913 53.964 52.037 0.024 0.000 0.620 137 A CB -0.594 18.416 19.000 0.018 0.000 0.822 137 A HN 0.696 nan 8.150 nan 0.000 0.443 138 E N -0.352 119.853 120.200 0.008 0.000 2.077 138 E HA -0.176 4.175 4.350 0.001 0.000 0.193 138 E C 1.838 178.435 176.600 -0.005 0.000 0.989 138 E CA 1.323 57.724 56.400 0.002 0.000 0.800 138 E CB -0.159 29.542 29.700 0.002 0.000 0.746 138 E HN 0.488 nan 8.360 nan 0.000 0.452 139 I N 1.337 121.905 120.570 -0.003 0.000 2.208 139 I HA -0.233 3.938 4.170 0.001 0.000 0.245 139 I C 2.318 178.408 176.117 -0.045 0.000 1.097 139 I CA 1.432 62.726 61.300 -0.011 0.000 1.363 139 I CB -1.465 36.540 38.000 0.009 0.000 1.051 139 I HN 0.239 nan 8.210 nan 0.000 0.413 140 T N 0.857 115.388 114.554 -0.039 0.000 2.684 140 T HA -0.178 4.173 4.350 0.001 0.000 0.267 140 T C 1.526 176.173 174.700 -0.089 0.000 1.036 140 T CA 1.661 63.713 62.100 -0.081 0.000 1.148 140 T CB -0.252 68.632 68.868 0.027 0.000 0.863 140 T HN 0.295 nan 8.240 nan 0.000 0.436 141 D N 1.166 121.549 120.400 -0.029 0.000 2.092 141 D HA -0.058 4.582 4.640 0.001 0.000 0.193 141 D C 2.187 178.452 176.300 -0.058 0.000 0.994 141 D CA 1.141 55.125 54.000 -0.027 0.000 0.828 141 D CB -0.188 40.606 40.800 -0.010 0.000 0.963 141 D HN 0.381 nan 8.370 nan 0.000 0.450 142 K N 0.044 120.411 120.400 -0.055 0.000 2.217 142 K HA 0.071 4.392 4.320 0.001 0.000 0.202 142 K C 1.983 178.531 176.600 -0.086 0.000 1.051 142 K CA 0.308 56.561 56.287 -0.056 0.000 0.952 142 K CB 0.129 32.610 32.500 -0.032 0.000 0.736 142 K HN 0.167 nan 8.250 nan 0.000 0.453 143 L N -0.007 121.141 121.223 -0.124 0.000 2.591 143 L HA 0.107 4.447 4.340 0.001 0.000 0.228 143 L C 0.903 177.624 176.870 -0.248 0.000 1.133 143 L CA 0.222 54.946 54.840 -0.194 0.000 0.880 143 L CB -0.104 41.816 42.059 -0.231 0.000 1.033 143 L HN 0.375 nan 8.230 nan 0.000 0.450 144 G N 0.378 109.050 108.800 -0.212 0.000 2.176 144 G HA2 -0.284 3.677 3.960 0.001 0.000 0.252 144 G HA3 -0.284 3.677 3.960 0.001 0.000 0.252 144 G C 0.791 175.489 174.900 -0.336 0.000 1.024 144 G CA 0.341 45.314 45.100 -0.211 0.000 0.755 144 G HN 0.339 nan 8.290 nan 0.000 0.507 145 L N -0.961 119.956 121.223 -0.511 0.000 2.141 145 L HA -0.044 4.297 4.340 0.001 0.000 0.209 145 L C 2.497 178.878 176.870 -0.815 0.000 1.094 145 L CA 1.241 55.474 54.840 -1.012 0.000 0.763 145 L CB -0.459 40.597 42.059 -1.673 0.000 0.908 145 L HN 0.295 nan 8.230 nan 0.000 0.437 146 H N -0.039 118.874 119.070 -0.262 0.000 2.518 146 H HA -0.083 4.474 4.556 0.001 0.000 0.289 146 H C 2.489 177.815 175.328 -0.005 0.000 1.051 146 H CA 1.508 57.563 56.048 0.013 0.000 1.280 146 H CB 0.204 30.017 29.762 0.086 0.000 1.380 146 H HN 0.422 nan 8.280 nan 0.000 0.566 147 S N 0.263 115.941 115.700 -0.036 0.000 2.496 147 S HA 0.005 4.476 4.470 0.001 0.000 0.224 147 S C 1.235 175.791 174.600 -0.073 0.000 0.996 147 S CA -0.103 58.069 58.200 -0.047 0.000 0.927 147 S CB -0.425 62.728 63.200 -0.079 0.000 0.774 147 S HN 0.202 nan 8.310 nan 0.000 0.524 148 L N 2.231 123.380 121.223 -0.123 0.000 2.391 148 L HA 0.339 4.680 4.340 0.001 0.000 0.249 148 L C 1.680 178.611 176.870 0.101 0.000 1.308 148 L CA -0.357 54.439 54.840 -0.073 0.000 1.209 148 L CB -0.249 41.676 42.059 -0.222 0.000 1.401 148 L HN 0.205 nan 8.230 nan 0.000 0.416 149 R N -0.457 120.040 120.500 -0.004 0.000 2.148 149 R HA -0.043 4.298 4.340 0.001 0.000 0.223 149 R C 0.767 177.070 176.300 0.005 0.000 1.088 149 R CA 0.796 56.882 56.100 -0.023 0.000 0.985 149 R CB 0.076 30.268 30.300 -0.181 0.000 0.880 149 R HN 0.563 nan 8.270 nan 0.000 0.451 150 H N -0.368 118.762 119.070 0.100 0.000 2.503 150 H HA 0.244 4.801 4.556 0.001 0.000 0.296 150 H C -0.506 174.880 175.328 0.097 0.000 1.097 150 H CA -0.142 55.955 56.048 0.081 0.000 1.055 150 H CB -0.023 29.770 29.762 0.052 0.000 1.580 150 H HN -0.067 nan 8.280 nan 0.000 0.546 151 R N 1.068 121.716 120.500 0.247 0.000 2.628 151 R HA 0.257 4.598 4.340 0.001 0.000 0.288 151 R C -0.998 175.476 176.300 0.290 0.000 0.980 151 R CA -0.726 55.519 56.100 0.242 0.000 0.891 151 R CB 0.917 31.347 30.300 0.216 0.000 1.188 151 R HN -0.059 nan 8.270 nan 0.000 0.450 152 N N 5.237 124.077 118.700 0.234 0.000 2.415 152 N HA 0.225 4.966 4.740 0.001 0.000 0.246 152 N C -1.403 174.354 175.510 0.411 0.000 1.078 152 N CA -0.335 52.859 53.050 0.240 0.000 0.942 152 N CB 0.399 38.990 38.487 0.175 0.000 1.140 152 N HN 0.553 nan 8.380 nan 0.000 0.501 153 W N 3.855 125.287 121.300 0.221 0.000 2.962 153 W HA 0.554 5.215 4.660 0.001 0.000 0.341 153 W C -1.879 174.558 176.519 -0.137 0.000 1.155 153 W CA -1.052 56.343 57.345 0.084 0.000 1.165 153 W CB 0.513 29.950 29.460 -0.038 0.000 1.435 153 W HN 0.341 nan 8.180 nan 0.000 0.546 154 Y N 2.125 122.249 120.300 -0.294 0.000 2.519 154 Y HA 0.604 5.155 4.550 0.001 0.000 0.336 154 Y C -1.568 174.216 175.900 -0.193 0.000 1.089 154 Y CA -1.260 56.430 58.100 -0.683 0.000 1.025 154 Y CB 2.088 39.324 38.460 -2.040 0.000 1.318 154 Y HN 0.512 nan 8.280 nan 0.000 0.452 155 I N 5.034 125.408 120.570 -0.326 0.000 2.404 155 I HA 0.456 4.627 4.170 0.001 0.000 0.293 155 I C -1.512 174.448 176.117 -0.262 0.000 0.992 155 I CA -0.613 60.598 61.300 -0.149 0.000 1.149 155 I CB 1.417 39.416 38.000 -0.003 0.000 1.315 155 I HN 0.742 nan 8.210 nan 0.000 0.446 156 Q N 6.123 125.943 119.800 0.034 0.000 2.321 156 Q HA 0.607 4.948 4.340 0.001 0.000 0.270 156 Q C -1.118 174.989 176.000 0.179 0.000 1.032 156 Q CA -0.560 55.342 55.803 0.165 0.000 0.784 156 Q CB 2.039 31.024 28.738 0.412 0.000 1.264 156 Q HN 0.733 nan 8.270 nan 0.000 0.448 157 A N 3.303 126.179 122.820 0.093 0.000 2.492 157 A HA 0.535 4.856 4.320 0.001 0.000 0.254 157 A C -0.093 177.516 177.584 0.041 0.000 1.091 157 A CA 0.657 52.730 52.037 0.060 0.000 0.768 157 A CB -0.318 18.700 19.000 0.030 0.000 1.028 157 A HN 0.808 nan 8.150 nan 0.000 0.498 158 T N -1.007 113.542 114.554 -0.009 0.000 2.903 158 T HA 0.506 4.857 4.350 0.001 0.000 0.299 158 T C -0.772 173.864 174.700 -0.108 0.000 1.093 158 T CA -0.682 61.352 62.100 -0.110 0.000 1.002 158 T CB 1.297 69.971 68.868 -0.324 0.000 1.127 158 T HN 1.217 nan 8.240 nan 0.000 0.488 159 C N 2.559 121.784 119.300 -0.125 0.000 2.335 159 C HA 0.801 5.262 4.460 0.001 0.000 0.318 159 C C 1.700 176.601 174.990 -0.149 0.000 1.150 159 C CA 0.036 58.989 59.018 -0.107 0.000 1.466 159 C CB -0.932 26.769 27.740 -0.065 0.000 2.024 159 C HN 1.147 nan 8.230 nan 0.000 0.429 160 A N 3.770 126.488 122.820 -0.170 0.000 2.015 160 A HA -0.049 4.271 4.320 0.001 0.000 0.219 160 A C 2.122 179.633 177.584 -0.122 0.000 1.163 160 A CA 2.313 54.233 52.037 -0.194 0.000 0.646 160 A CB -0.657 18.232 19.000 -0.186 0.000 0.806 160 A HN 1.044 nan 8.150 nan 0.000 0.448 161 T N -1.256 113.248 114.554 -0.083 0.000 2.777 161 T HA -0.141 4.210 4.350 0.001 0.000 0.266 161 T C 2.033 176.705 174.700 -0.047 0.000 1.040 161 T CA 1.845 63.912 62.100 -0.054 0.000 1.141 161 T CB -0.697 68.146 68.868 -0.041 0.000 0.868 161 T HN 0.655 nan 8.240 nan 0.000 0.444 162 S N 0.548 116.218 115.700 -0.050 0.000 2.478 162 S HA 0.443 4.914 4.470 0.001 0.000 0.222 162 S C 2.086 176.668 174.600 -0.030 0.000 1.008 162 S CA 0.534 58.715 58.200 -0.031 0.000 0.928 162 S CB -0.408 62.778 63.200 -0.024 0.000 0.781 162 S HN 1.155 nan 8.310 nan 0.000 0.518 163 G N 1.033 109.787 108.800 -0.077 0.000 2.194 163 G HA2 -0.199 3.762 3.960 0.001 0.000 0.236 163 G HA3 -0.199 3.762 3.960 0.001 0.000 0.236 163 G C -0.495 174.337 174.900 -0.114 0.000 0.987 163 G CA -0.023 45.010 45.100 -0.113 0.000 0.635 163 G HN 0.538 nan 8.290 nan 0.000 0.520 164 D N 0.472 120.831 120.400 -0.068 0.000 2.493 164 D HA 0.441 5.082 4.640 0.001 0.000 0.240 164 D C 1.493 177.744 176.300 -0.083 0.000 1.142 164 D CA 2.018 55.996 54.000 -0.038 0.000 0.872 164 D CB 0.523 41.311 40.800 -0.020 0.000 1.173 164 D HN 1.274 nan 8.370 nan 0.000 0.467 165 G N 1.505 110.288 108.800 -0.027 0.000 2.304 165 G HA2 -0.351 3.610 3.960 0.001 0.000 0.252 165 G HA3 -0.351 3.610 3.960 0.001 0.000 0.252 165 G C 1.277 176.149 174.900 -0.046 0.000 1.014 165 G CA 0.436 45.534 45.100 -0.004 0.000 0.619 165 G HN 0.482 nan 8.290 nan 0.000 0.525 166 L N -0.889 120.169 121.223 -0.274 0.000 1.989 166 L HA -0.098 4.243 4.340 0.001 0.000 0.211 166 L C 2.629 179.378 176.870 -0.201 0.000 1.071 166 L CA 2.170 56.735 54.840 -0.458 0.000 0.749 166 L CB -0.659 40.916 42.059 -0.806 0.000 0.890 166 L HN 0.355 nan 8.230 nan 0.000 0.431 167 Y N 0.096 120.427 120.300 0.052 0.000 2.373 167 Y HA -0.158 4.393 4.550 0.001 0.000 0.293 167 Y C 2.531 178.526 175.900 0.158 0.000 1.129 167 Y CA 0.678 58.843 58.100 0.109 0.000 1.226 167 Y CB -0.442 38.078 38.460 0.099 0.000 1.000 167 Y HN 0.162 nan 8.280 nan 0.000 0.549 168 E N -0.175 120.182 120.200 0.262 0.000 2.051 168 E HA -0.133 4.218 4.350 0.001 0.000 0.192 168 E C 2.574 179.331 176.600 0.261 0.000 0.991 168 E CA 1.321 57.863 56.400 0.237 0.000 0.799 168 E CB -0.850 28.975 29.700 0.209 0.000 0.748 168 E HN 0.444 nan 8.360 nan 0.000 0.449 169 G N 0.660 109.659 108.800 0.332 0.000 2.421 169 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 169 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 169 G C 1.514 176.603 174.900 0.315 0.000 1.171 169 G CA 0.734 46.052 45.100 0.362 0.000 0.775 169 G HN 0.165 nan 8.290 nan 0.000 0.543 170 L N 0.384 121.808 121.223 0.336 0.000 2.141 170 L HA -0.023 4.318 4.340 0.001 0.000 0.209 170 L C 2.375 179.426 176.870 0.302 0.000 1.094 170 L CA 0.868 55.906 54.840 0.329 0.000 0.763 170 L CB -0.313 41.934 42.059 0.314 0.000 0.908 170 L HN 0.066 nan 8.230 nan 0.000 0.437 171 D N -0.723 119.840 120.400 0.270 0.000 2.117 171 D HA -0.211 4.429 4.640 0.001 0.000 0.198 171 D C 1.687 178.050 176.300 0.104 0.000 0.982 171 D CA 0.940 55.051 54.000 0.186 0.000 0.828 171 D CB -0.214 40.690 40.800 0.174 0.000 0.967 171 D HN 0.367 nan 8.370 nan 0.000 0.464 172 W N 1.279 122.525 121.300 -0.090 0.000 2.333 172 W HA -0.225 4.436 4.660 0.001 0.000 0.316 172 W C 2.070 178.502 176.519 -0.145 0.000 1.215 172 W CA 1.197 58.397 57.345 -0.241 0.000 1.278 172 W CB -0.551 28.519 29.460 -0.649 0.000 1.154 172 W HN 0.001 nan 8.180 nan 0.000 0.486 173 L N 0.757 122.041 121.223 0.101 0.000 2.012 173 L HA -0.202 4.138 4.340 0.001 0.000 0.210 173 L C 2.654 179.423 176.870 -0.168 0.000 1.073 173 L CA 2.675 57.480 54.840 -0.059 0.000 0.748 173 L CB -1.595 40.586 42.059 0.204 0.000 0.891 173 L HN 0.025 nan 8.230 nan 0.000 0.431 174 S N -0.271 115.416 115.700 -0.022 0.000 2.368 174 S HA -0.311 4.160 4.470 0.001 0.000 0.226 174 S C 1.897 176.422 174.600 -0.125 0.000 1.044 174 S CA 1.942 60.131 58.200 -0.019 0.000 1.062 174 S CB -0.558 62.675 63.200 0.056 0.000 0.931 174 S HN 0.711 nan 8.310 nan 0.000 0.440 175 N N 0.470 119.054 118.700 -0.193 0.000 2.244 175 N HA -0.078 4.663 4.740 0.001 0.000 0.183 175 N C 1.772 177.084 175.510 -0.330 0.000 1.016 175 N CA 1.140 54.049 53.050 -0.235 0.000 0.866 175 N CB -0.195 38.158 38.487 -0.225 0.000 0.980 175 N HN 0.273 nan 8.380 nan 0.000 0.430 176 Q N 0.064 119.548 119.800 -0.527 0.000 2.224 176 Q HA -0.019 4.321 4.340 0.001 0.000 0.203 176 Q C 1.960 177.791 176.000 -0.282 0.000 0.970 176 Q CA 0.744 56.244 55.803 -0.505 0.000 0.865 176 Q CB -0.200 28.070 28.738 -0.780 0.000 0.922 176 Q HN 0.529 nan 8.270 nan 0.000 0.445 177 L N -0.687 120.401 121.223 -0.225 0.000 2.291 177 L HA -0.017 4.324 4.340 0.001 0.000 0.214 177 L C 0.500 177.303 176.870 -0.112 0.000 1.120 177 L CA 0.429 55.183 54.840 -0.143 0.000 0.799 177 L CB 0.045 42.034 42.059 -0.115 0.000 0.925 177 L HN 0.050 nan 8.230 nan 0.000 0.446 178 R N 0.000 120.430 120.500 -0.117 0.000 2.786 178 R HA 0.000 4.341 4.340 0.001 0.000 0.208 178 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 178 R CB 0.000 30.258 30.300 -0.071 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535