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 1x8u_1_B DATA FIRST_RESID 6 DATA SEQUENCE DLIPAPPLSK VPLQQNFQDN QFQGKWYVVG LAGNAILREX XXPQKMYATI DATA SEQUENCE YELKEDKSYN VTSVLFRKKK cDYWIRTFVP GSQPGEFTLG NIKSYPGLTS DATA SEQUENCE YLVRVVSTNY NQHAMVFFKK VSQNREYFKI TLYGRTKELT SELKENFIRF DATA SEQUENCE SKSLGLPENH IVFPVPIDQc ID 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.294 176.300 -0.011 0.000 2.045 6 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 6 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 7 L N 1.279 122.480 121.223 -0.036 0.000 2.354 7 L HA 0.572 4.912 4.340 0.000 0.000 0.269 7 L C 0.356 177.205 176.870 -0.035 0.000 1.005 7 L CA -1.110 53.702 54.840 -0.047 0.000 0.819 7 L CB 2.162 44.151 42.059 -0.117 0.000 1.311 7 L HN 0.287 nan 8.230 nan 0.000 0.423 8 I N 3.480 124.028 120.570 -0.037 0.000 2.598 8 I HA 0.067 4.237 4.170 0.000 0.000 0.284 8 I C -1.865 174.320 176.117 0.113 0.000 1.140 8 I CA -1.361 59.940 61.300 0.001 0.000 1.420 8 I CB 0.621 38.594 38.000 -0.045 0.000 1.387 8 I HN 0.273 nan 8.210 nan 0.000 0.553 9 P HA -0.009 nan 4.420 nan 0.000 0.266 9 P C -0.666 176.626 177.300 -0.015 0.000 1.193 9 P CA -0.209 62.902 63.100 0.019 0.000 0.770 9 P CB 0.500 32.175 31.700 -0.041 0.000 0.836 10 A N 4.742 127.505 122.820 -0.095 0.000 2.450 10 A HA 0.414 4.734 4.320 0.000 0.000 0.255 10 A C -1.799 175.544 177.584 -0.402 0.000 1.096 10 A CA -1.070 50.723 52.037 -0.406 0.000 0.778 10 A CB -0.865 18.070 19.000 -0.107 0.000 1.031 10 A HN 0.439 nan 8.150 nan 0.000 0.494 11 P HA 0.327 nan 4.420 nan 0.000 0.274 11 P C -2.776 174.370 177.300 -0.257 0.000 1.237 11 P CA -1.314 61.558 63.100 -0.380 0.000 0.793 11 P CB -0.199 31.218 31.700 -0.472 0.000 0.977 12 P HA 0.149 nan 4.420 nan 0.000 0.271 12 P C 1.246 178.438 177.300 -0.180 0.000 1.216 12 P CA -0.117 62.894 63.100 -0.149 0.000 0.776 12 P CB 0.370 31.996 31.700 -0.123 0.000 0.881 13 L N 1.463 122.601 121.223 -0.141 0.000 2.450 13 L HA -0.138 4.202 4.340 0.000 0.000 0.224 13 L C 2.000 178.778 176.870 -0.152 0.000 1.149 13 L CA 1.768 56.511 54.840 -0.161 0.000 0.816 13 L CB -0.951 41.051 42.059 -0.095 0.000 0.932 13 L HN 0.486 nan 8.230 nan 0.000 0.449 14 S N -0.769 114.857 115.700 -0.123 0.000 2.423 14 S HA -0.129 4.341 4.470 0.000 0.000 0.231 14 S C 1.651 176.185 174.600 -0.111 0.000 1.014 14 S CA 0.563 58.703 58.200 -0.100 0.000 0.965 14 S CB -0.130 63.022 63.200 -0.081 0.000 0.785 14 S HN 0.373 nan 8.310 nan 0.000 0.495 15 K N 1.125 121.434 120.400 -0.153 0.000 2.444 15 K HA 0.247 4.567 4.320 0.000 0.000 0.193 15 K C -0.448 176.064 176.600 -0.147 0.000 1.024 15 K CA 0.113 56.307 56.287 -0.155 0.000 1.077 15 K CB 0.410 32.779 32.500 -0.218 0.000 0.833 15 K HN 0.308 nan 8.250 nan 0.000 0.517 16 V N 3.494 123.296 119.914 -0.187 0.000 2.349 16 V HA 0.214 4.334 4.120 0.000 0.000 0.284 16 V C -2.482 173.537 176.094 -0.126 0.000 1.014 16 V CA -2.112 60.081 62.300 -0.179 0.000 0.826 16 V CB 1.289 32.807 31.823 -0.508 0.000 1.009 16 V HN -0.009 nan 8.190 nan 0.000 0.431 17 P HA 0.300 nan 4.420 nan 0.000 0.275 17 P C -0.789 176.429 177.300 -0.137 0.000 1.228 17 P CA -0.416 62.618 63.100 -0.110 0.000 0.786 17 P CB 0.829 32.460 31.700 -0.115 0.000 0.927 18 L N 2.364 123.521 121.223 -0.110 0.000 2.307 18 L HA 0.397 4.737 4.340 0.000 0.000 0.284 18 L C -0.125 176.701 176.870 -0.073 0.000 1.023 18 L CA -0.842 53.928 54.840 -0.116 0.000 0.810 18 L CB 1.286 43.279 42.059 -0.110 0.000 1.231 18 L HN 0.214 nan 8.230 nan 0.000 0.423 19 Q N 3.262 123.025 119.800 -0.060 0.000 2.263 19 Q HA 0.067 4.407 4.340 0.000 0.000 0.289 19 Q C -0.691 175.365 176.000 0.093 0.000 1.061 19 Q CA 0.760 56.582 55.803 0.032 0.000 0.927 19 Q CB 0.382 29.195 28.738 0.124 0.000 1.154 19 Q HN 0.691 nan 8.270 nan 0.000 0.378 20 Q N 3.467 123.314 119.800 0.079 0.000 2.392 20 Q HA 0.024 4.364 4.340 0.000 0.000 0.262 20 Q C 0.061 176.152 176.000 0.152 0.000 1.003 20 Q CA 0.101 55.957 55.803 0.089 0.000 0.888 20 Q CB 0.429 29.204 28.738 0.063 0.000 1.260 20 Q HN 0.856 nan 8.270 nan 0.000 0.435 21 N N 1.305 120.087 118.700 0.136 0.000 2.714 21 N HA -0.237 4.503 4.740 0.000 0.000 0.252 21 N C -1.266 174.378 175.510 0.224 0.000 1.014 21 N CA 0.356 53.492 53.050 0.144 0.000 0.735 21 N CB -1.049 37.499 38.487 0.102 0.000 0.924 21 N HN 0.595 nan 8.380 nan 0.000 0.540 22 F N 0.839 120.868 119.950 0.131 0.000 2.607 22 F HA 0.076 4.603 4.527 0.000 0.000 0.374 22 F C 0.947 176.870 175.800 0.206 0.000 1.104 22 F CA 0.456 58.591 58.000 0.225 0.000 1.296 22 F CB 0.489 39.575 39.000 0.143 0.000 1.085 22 F HN 0.239 nan 8.300 nan 0.000 0.584 23 Q N 5.188 124.656 119.800 -0.554 0.000 2.523 23 Q HA 0.095 4.435 4.340 0.000 0.000 0.251 23 Q C 0.464 176.135 176.000 -0.548 0.000 1.033 23 Q CA -0.672 54.849 55.803 -0.470 0.000 0.746 23 Q CB 1.030 29.449 28.738 -0.532 0.000 1.189 23 Q HN 0.772 nan 8.270 nan 0.000 0.508 24 D N 1.301 121.577 120.400 -0.206 0.000 2.149 24 D HA -0.314 4.327 4.640 0.000 0.000 0.194 24 D C 1.286 177.737 176.300 0.252 0.000 1.001 24 D CA 1.651 55.811 54.000 0.266 0.000 0.849 24 D CB -0.048 40.983 40.800 0.386 0.000 0.939 24 D HN 0.431 nan 8.370 nan 0.000 0.449 25 N N 0.699 119.436 118.700 0.061 0.000 2.036 25 N HA -0.254 4.486 4.740 0.000 0.000 0.199 25 N C 1.693 177.215 175.510 0.021 0.000 1.036 25 N CA 2.410 55.477 53.050 0.028 0.000 0.870 25 N CB -0.239 38.217 38.487 -0.051 0.000 1.055 25 N HN 0.294 nan 8.380 nan 0.000 0.436 26 Q N -1.177 118.551 119.800 -0.119 0.000 2.224 26 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 26 Q C 1.870 177.959 176.000 0.148 0.000 0.970 26 Q CA 0.787 56.503 55.803 -0.144 0.000 0.865 26 Q CB -0.510 27.844 28.738 -0.639 0.000 0.922 26 Q HN 0.551 nan 8.270 nan 0.000 0.445 27 F N 2.921 122.991 119.950 0.201 0.000 2.456 27 F HA -0.060 4.467 4.527 0.000 0.000 0.298 27 F C 1.416 177.429 175.800 0.355 0.000 1.104 27 F CA 0.006 58.272 58.000 0.443 0.000 1.435 27 F CB 0.218 39.497 39.000 0.465 0.000 1.078 27 F HN 0.067 nan 8.300 nan 0.000 0.546 28 Q N 0.751 120.759 119.800 0.347 0.000 2.614 28 Q HA 0.405 4.745 4.340 0.000 0.000 0.244 28 Q C 0.640 176.618 176.000 -0.037 0.000 1.097 28 Q CA 0.331 56.303 55.803 0.282 0.000 0.986 28 Q CB 0.369 29.324 28.738 0.362 0.000 1.308 28 Q HN 0.388 nan 8.270 nan 0.000 0.546 29 G N 0.387 109.192 108.800 0.009 0.000 2.582 29 G HA2 -0.223 3.737 3.960 0.000 0.000 0.222 29 G HA3 -0.223 3.737 3.960 0.000 0.000 0.222 29 G C -1.334 173.415 174.900 -0.251 0.000 1.311 29 G CA -0.194 44.813 45.100 -0.155 0.000 0.915 29 G HN 0.841 nan 8.290 nan 0.000 0.528 30 K N -0.520 119.658 120.400 -0.370 0.000 2.172 30 K HA 0.547 4.867 4.320 0.000 0.000 0.276 30 K C -1.051 175.183 176.600 -0.609 0.000 1.013 30 K CA -0.644 55.408 56.287 -0.391 0.000 0.913 30 K CB 0.673 32.960 32.500 -0.355 0.000 1.055 30 K HN 0.464 nan 8.250 nan 0.000 0.461 31 W N 3.199 124.199 121.300 -0.499 0.000 2.785 31 W HA 0.310 4.970 4.660 0.000 0.000 0.333 31 W C -0.973 175.192 176.519 -0.591 0.000 1.062 31 W CA -0.797 56.196 57.345 -0.586 0.000 1.233 31 W CB 1.083 29.950 29.460 -0.989 0.000 1.413 31 W HN 0.441 nan 8.180 nan 0.000 0.489 32 Y N 1.511 121.857 120.300 0.077 0.000 2.310 32 Y HA 0.438 4.988 4.550 0.000 0.000 0.326 32 Y C 0.371 176.296 175.900 0.041 0.000 1.151 32 Y CA -0.979 57.128 58.100 0.012 0.000 1.195 32 Y CB 1.068 39.545 38.460 0.030 0.000 1.210 32 Y HN -0.009 nan 8.280 nan 0.000 0.483 33 V N 4.684 124.624 119.914 0.042 0.000 2.304 33 V HA 0.068 4.188 4.120 0.000 0.000 0.262 33 V C 0.363 176.457 176.094 0.000 0.000 1.061 33 V CA -0.289 61.986 62.300 -0.041 0.000 0.872 33 V CB 0.186 31.709 31.823 -0.501 0.000 1.077 33 V HN 0.801 nan 8.190 nan 0.000 0.480 34 V N 3.028 122.969 119.914 0.044 0.000 3.506 34 V HA 0.383 4.503 4.120 0.000 0.000 0.263 34 V C 1.143 177.235 176.094 -0.003 0.000 1.203 34 V CA 0.930 63.269 62.300 0.066 0.000 1.133 34 V CB -0.046 31.838 31.823 0.103 0.000 0.802 34 V HN 0.837 nan 8.190 nan 0.000 0.459 35 G N 0.032 108.689 108.800 -0.237 0.000 2.753 35 G HA2 0.629 4.589 3.960 0.000 0.000 0.297 35 G HA3 0.629 4.589 3.960 0.000 0.000 0.297 35 G C -1.820 172.854 174.900 -0.377 0.000 1.430 35 G CA -0.303 44.455 45.100 -0.570 0.000 1.040 35 G HN 0.018 nan 8.290 nan 0.000 0.530 36 L N 1.475 122.610 121.223 -0.147 0.000 2.438 36 L HA 0.836 5.176 4.340 0.000 0.000 0.270 36 L C -0.470 176.487 176.870 0.145 0.000 0.972 36 L CA -0.820 54.054 54.840 0.058 0.000 0.831 36 L CB 1.899 43.985 42.059 0.045 0.000 1.273 36 L HN 0.862 nan 8.230 nan 0.000 0.405 37 A N 2.921 125.861 122.820 0.199 0.000 2.572 37 A HA 0.982 5.302 4.320 0.000 0.000 0.295 37 A C -0.690 176.881 177.584 -0.022 0.000 1.072 37 A CA 0.059 52.136 52.037 0.067 0.000 0.691 37 A CB 2.092 21.079 19.000 -0.021 0.000 1.291 37 A HN 0.937 nan 8.150 nan 0.000 0.404 38 G N 0.318 109.039 108.800 -0.132 0.000 2.340 38 G HA2 0.415 4.375 3.960 0.000 0.000 0.298 38 G HA3 0.415 4.375 3.960 0.000 0.000 0.298 38 G C 0.003 174.672 174.900 -0.385 0.000 1.498 38 G CA 0.079 44.932 45.100 -0.411 0.000 0.847 38 G HN 1.344 nan 8.290 nan 0.000 0.594 39 N N -0.583 117.644 118.700 -0.788 0.000 2.585 39 N HA 0.060 4.800 4.740 0.000 0.000 0.188 39 N C 1.461 176.967 175.510 -0.007 0.000 1.102 39 N CA 1.677 54.506 53.050 -0.369 0.000 0.920 39 N CB 0.123 38.434 38.487 -0.294 0.000 0.963 39 N HN 0.970 nan 8.380 nan 0.000 0.447 40 A N -0.270 122.555 122.820 0.008 0.000 2.431 40 A HA 0.353 4.673 4.320 0.000 0.000 0.239 40 A C 0.463 178.046 177.584 -0.002 0.000 1.230 40 A CA -0.386 51.700 52.037 0.081 0.000 0.928 40 A CB 0.419 nan 19.000 nan 0.000 1.006 40 A HN 0.138 nan 8.150 nan 0.000 0.520 41 I N 0.365 120.930 120.570 -0.008 0.000 2.488 41 I HA 0.500 4.670 4.170 0.000 0.000 0.299 41 I C -0.355 175.649 176.117 -0.189 0.000 0.984 41 I CA -0.586 60.672 61.300 -0.069 0.000 1.250 41 I CB 1.214 39.186 38.000 -0.047 0.000 1.389 41 I HN 0.068 nan 8.210 nan 0.000 0.488 42 L N 3.795 124.885 121.223 -0.221 0.000 2.543 42 L HA 0.443 4.783 4.340 0.000 0.000 0.265 42 L C 0.301 177.070 176.870 -0.167 0.000 0.945 42 L CA -0.669 53.974 54.840 -0.329 0.000 0.869 42 L CB 1.843 43.704 42.059 -0.330 0.000 1.294 42 L HN 0.843 nan 8.230 nan 0.000 0.405 43 R N 2.058 122.478 120.500 -0.133 0.000 2.679 43 R HA 0.596 4.936 4.340 0.000 0.000 0.268 43 R C -0.018 176.257 176.300 -0.042 0.000 1.044 43 R CA 0.726 56.796 56.100 -0.050 0.000 1.105 43 R CB -0.282 30.013 30.300 -0.009 0.000 0.989 43 R HN 0.772 nan 8.270 nan 0.000 0.447 49 Q N 2.053 121.881 119.800 0.046 0.000 2.247 49 Q HA 0.225 4.565 4.340 0.000 0.000 0.288 49 Q C -0.017 176.038 176.000 0.092 0.000 1.079 49 Q CA 0.436 56.275 55.803 0.060 0.000 0.932 49 Q CB 0.187 nan 28.738 nan 0.000 1.133 49 Q HN 0.425 nan 8.270 nan 0.000 0.377 50 K N 1.871 122.331 120.400 0.100 0.000 2.185 50 K HA 0.431 4.751 4.320 0.000 0.000 0.271 50 K C 0.280 176.995 176.600 0.192 0.000 1.013 50 K CA -0.408 55.960 56.287 0.135 0.000 0.943 50 K CB 1.130 33.713 32.500 0.139 0.000 0.998 50 K HN 0.856 nan 8.250 nan 0.000 0.468 51 M N 3.938 123.645 119.600 0.179 0.000 2.239 51 M HA 0.063 4.543 4.480 0.000 0.000 0.348 51 M C -0.975 175.492 176.300 0.278 0.000 1.239 51 M CA 0.259 55.675 55.300 0.193 0.000 1.114 51 M CB 0.221 32.903 32.600 0.137 0.000 1.641 51 M HN 0.552 nan 8.290 nan 0.000 0.453 52 Y N 2.673 123.049 120.300 0.126 0.000 2.634 52 Y HA 0.911 5.461 4.550 0.000 0.000 0.340 52 Y C -1.461 174.507 175.900 0.113 0.000 1.058 52 Y CA -1.315 56.843 58.100 0.097 0.000 1.081 52 Y CB 0.963 39.443 38.460 0.033 0.000 1.295 52 Y HN 0.710 nan 8.280 nan 0.000 0.487 53 A N 0.680 123.568 122.820 0.114 0.000 2.423 53 A HA 0.869 5.189 4.320 0.000 0.000 0.304 53 A C -1.216 176.358 177.584 -0.016 0.000 1.104 53 A CA -0.847 51.131 52.037 -0.097 0.000 0.757 53 A CB 1.540 20.397 19.000 -0.238 0.000 1.313 53 A HN 0.798 nan 8.150 nan 0.000 0.423 54 T N 1.582 116.075 114.554 -0.102 0.000 2.928 54 T HA 0.511 4.861 4.350 0.000 0.000 0.296 54 T C -0.715 173.960 174.700 -0.042 0.000 1.000 54 T CA 0.003 62.081 62.100 -0.036 0.000 0.989 54 T CB 0.624 69.526 68.868 0.058 0.000 1.005 54 T HN 0.451 nan 8.240 nan 0.000 0.442 55 I N 3.322 123.839 120.570 -0.088 0.000 2.321 55 I HA 0.362 4.532 4.170 0.000 0.000 0.291 55 I C -0.895 175.160 176.117 -0.104 0.000 0.998 55 I CA -0.864 60.411 61.300 -0.041 0.000 1.227 55 I CB 0.959 38.933 38.000 -0.043 0.000 1.368 55 I HN 0.625 nan 8.210 nan 0.000 0.466 56 Y N 4.866 125.144 120.300 -0.036 0.000 2.434 56 Y HA 0.272 4.823 4.550 0.000 0.000 0.341 56 Y C 0.376 176.375 175.900 0.166 0.000 0.965 56 Y CA -0.482 57.621 58.100 0.005 0.000 1.205 56 Y CB 1.009 39.398 38.460 -0.118 0.000 1.121 56 Y HN 0.508 nan 8.280 nan 0.000 0.507 57 E N 5.127 125.516 120.200 0.316 0.000 2.035 57 E HA 0.222 4.572 4.350 0.000 0.000 0.271 57 E C -0.881 175.914 176.600 0.325 0.000 0.953 57 E CA -0.520 56.037 56.400 0.261 0.000 0.777 57 E CB 0.684 30.455 29.700 0.120 0.000 1.104 57 E HN 0.687 nan 8.360 nan 0.000 0.408 58 L N 4.677 126.092 121.223 0.319 0.000 2.534 58 L HA 0.075 4.415 4.340 0.000 0.000 0.271 58 L C 0.231 177.134 176.870 0.054 0.000 1.178 58 L CA 0.662 55.564 54.840 0.102 0.000 0.907 58 L CB 0.297 42.410 42.059 0.090 0.000 1.164 58 L HN 0.416 nan 8.230 nan 0.000 0.482 59 K N 2.700 123.107 120.400 0.013 0.000 2.118 59 K HA 0.210 4.530 4.320 0.000 0.000 0.267 59 K C 1.162 177.771 176.600 0.015 0.000 0.991 59 K CA 0.241 56.544 56.287 0.027 0.000 0.916 59 K CB 1.385 33.908 32.500 0.038 0.000 1.041 59 K HN 0.665 nan 8.250 nan 0.000 0.455 60 E N 1.888 122.100 120.200 0.020 0.000 2.208 60 E HA -0.253 4.097 4.350 0.000 0.000 0.202 60 E C 1.112 177.724 176.600 0.019 0.000 1.014 60 E CA 2.215 58.626 56.400 0.018 0.000 0.819 60 E CB -0.780 nan 29.700 nan 0.000 0.735 60 E HN 0.794 nan 8.360 nan 0.000 0.469 61 D N -0.894 119.521 120.400 0.024 0.000 2.349 61 D HA -0.084 4.556 4.640 0.000 0.000 0.224 61 D C 0.444 176.764 176.300 0.033 0.000 1.029 61 D CA 0.790 54.809 54.000 0.031 0.000 0.879 61 D CB 0.211 41.035 40.800 0.040 0.000 0.906 61 D HN 0.222 nan 8.370 nan 0.000 0.528 62 K N -1.190 119.218 120.400 0.013 0.000 3.446 62 K HA -0.129 4.191 4.320 0.000 0.000 0.312 62 K C -0.221 176.377 176.600 -0.004 0.000 1.329 62 K CA 0.412 56.698 56.287 -0.001 0.000 0.935 62 K CB -2.618 29.904 32.500 0.037 0.000 1.281 62 K HN 0.252 nan 8.250 nan 0.000 0.457 63 S N -0.648 115.061 115.700 0.015 0.000 2.651 63 S HA 0.663 5.134 4.470 0.000 0.000 0.291 63 S C -0.594 174.019 174.600 0.022 0.000 1.141 63 S CA -0.566 57.689 58.200 0.091 0.000 1.027 63 S CB 0.847 64.132 63.200 0.141 0.000 1.043 63 S HN 0.191 nan 8.310 nan 0.000 0.530 64 Y N 1.664 122.103 120.300 0.231 0.000 2.331 64 Y HA 0.341 4.891 4.550 0.000 0.000 0.338 64 Y C 0.391 176.305 175.900 0.022 0.000 0.992 64 Y CA -0.627 57.563 58.100 0.151 0.000 1.121 64 Y CB 1.032 39.602 38.460 0.183 0.000 1.184 64 Y HN 0.579 nan 8.280 nan 0.000 0.469 65 N N 2.080 120.874 118.700 0.158 0.000 2.444 65 N HA 0.440 5.180 4.740 0.000 0.000 0.271 65 N C -1.610 173.836 175.510 -0.107 0.000 1.069 65 N CA -0.211 52.853 53.050 0.024 0.000 0.965 65 N CB 0.855 39.360 38.487 0.031 0.000 1.092 65 N HN 0.294 nan 8.380 nan 0.000 0.476 66 V N 2.137 121.886 119.914 -0.275 0.000 2.378 66 V HA 0.463 4.583 4.120 0.000 0.000 0.288 66 V C 0.075 175.992 176.094 -0.295 0.000 1.016 66 V CA -0.776 61.217 62.300 -0.512 0.000 0.840 66 V CB 1.190 32.380 31.823 -1.055 0.000 0.994 66 V HN 0.727 nan 8.190 nan 0.000 0.431 67 T N 2.761 117.194 114.554 -0.201 0.000 2.848 67 T HA 0.570 4.920 4.350 0.000 0.000 0.285 67 T C -0.448 174.257 174.700 0.010 0.000 0.995 67 T CA -0.316 61.765 62.100 -0.032 0.000 0.970 67 T CB 1.624 70.521 68.868 0.048 0.000 0.976 67 T HN 0.531 nan 8.240 nan 0.000 0.441 68 S N 2.964 118.726 115.700 0.104 0.000 2.451 68 S HA 0.667 5.137 4.470 0.000 0.000 0.301 68 S C -0.522 174.185 174.600 0.179 0.000 1.116 68 S CA -0.636 57.651 58.200 0.145 0.000 1.093 68 S CB 1.244 64.521 63.200 0.128 0.000 1.017 68 S HN 0.711 nan 8.310 nan 0.000 0.482 69 V N 5.380 125.369 119.914 0.125 0.000 2.495 69 V HA 0.593 4.713 4.120 0.000 0.000 0.298 69 V C -0.449 175.690 176.094 0.075 0.000 1.031 69 V CA -0.658 61.628 62.300 -0.023 0.000 0.871 69 V CB 1.042 32.800 31.823 -0.109 0.000 0.988 69 V HN 0.714 nan 8.190 nan 0.000 0.432 70 L N 3.590 124.840 121.223 0.046 0.000 2.371 70 L HA 0.619 4.959 4.340 0.000 0.000 0.262 70 L C -0.934 176.035 176.870 0.165 0.000 1.006 70 L CA -0.572 54.341 54.840 0.122 0.000 0.818 70 L CB 2.543 44.629 42.059 0.046 0.000 1.354 70 L HN 0.568 nan 8.230 nan 0.000 0.415 71 F N 1.684 121.642 119.950 0.014 0.000 2.391 71 F HA 0.722 5.249 4.527 0.000 0.000 0.359 71 F C 0.150 175.960 175.800 0.017 0.000 1.122 71 F CA -0.444 57.561 58.000 0.007 0.000 1.120 71 F CB 0.615 39.628 39.000 0.023 0.000 1.142 71 F HN 0.705 nan 8.300 nan 0.000 0.483 72 R N 3.503 123.908 120.500 -0.159 0.000 2.564 72 R HA 0.591 4.931 4.340 0.000 0.000 0.284 72 R C 0.237 176.379 176.300 -0.264 0.000 1.031 72 R CA -0.367 55.594 56.100 -0.233 0.000 0.904 72 R CB 0.564 30.840 30.300 -0.040 0.000 1.199 72 R HN 1.149 nan 8.270 nan 0.000 0.443 73 K N 1.463 121.690 120.400 -0.289 0.000 3.278 73 K HA -0.219 4.101 4.320 0.000 0.000 0.270 73 K C 0.648 177.142 176.600 -0.177 0.000 0.955 73 K CA 1.971 58.141 56.287 -0.195 0.000 0.723 73 K CB -2.570 29.873 32.500 -0.095 0.000 1.382 73 K HN 1.609 nan 8.250 nan 0.000 0.461 74 K N -1.718 118.483 120.400 -0.332 0.000 3.069 74 K HA -0.217 4.103 4.320 0.000 0.000 0.267 74 K C -0.211 176.513 176.600 0.205 0.000 1.082 74 K CA 2.062 58.315 56.287 -0.057 0.000 0.782 74 K CB -0.931 31.591 32.500 0.038 0.000 1.230 74 K HN 0.866 nan 8.250 nan 0.000 0.488 75 K N -0.835 119.676 120.400 0.186 0.000 2.522 75 K HA 0.373 4.693 4.320 0.000 0.000 0.275 75 K C -0.903 175.871 176.600 0.291 0.000 1.006 75 K CA -0.857 55.570 56.287 0.233 0.000 0.890 75 K CB 1.969 34.531 32.500 0.102 0.000 1.475 75 K HN 0.039 nan 8.250 nan 0.000 0.441 76 c N 1.831 120.538 118.600 0.178 0.000 2.265 76 c HA 0.331 4.901 4.570 0.000 0.000 0.332 76 c C -0.598 173.419 174.090 -0.123 0.000 1.248 76 c CA -0.699 55.640 56.329 0.017 0.000 1.727 76 c CB -0.546 41.936 42.510 -0.046 0.000 2.348 76 c HN 0.558 nan 8.230 nan 0.000 0.519 77 D N 2.027 122.339 120.400 -0.148 0.000 2.233 77 D HA 0.434 5.074 4.640 0.000 0.000 0.240 77 D C -0.740 175.448 176.300 -0.187 0.000 1.074 77 D CA 0.086 54.027 54.000 -0.098 0.000 0.838 77 D CB 0.610 41.476 40.800 0.109 0.000 1.124 77 D HN 0.479 nan 8.370 nan 0.000 0.475 78 Y N 0.828 121.131 120.300 0.006 0.000 2.360 78 Y HA 0.459 5.009 4.550 0.000 0.000 0.337 78 Y C -0.082 175.802 175.900 -0.027 0.000 1.039 78 Y CA -0.844 57.290 58.100 0.057 0.000 1.109 78 Y CB 1.772 40.232 38.460 0.000 0.000 1.201 78 Y HN 0.252 nan 8.280 nan 0.000 0.458 79 W N 6.322 127.665 121.300 0.073 0.000 2.619 79 W HA 0.567 5.227 4.660 0.000 0.000 0.327 79 W C -1.078 175.436 176.519 -0.010 0.000 1.027 79 W CA -1.055 56.293 57.345 0.006 0.000 1.233 79 W CB 1.913 31.340 29.460 -0.055 0.000 1.370 79 W HN 0.448 nan 8.180 nan 0.000 0.453 80 I N 2.259 122.924 120.570 0.159 0.000 2.569 80 I HA 0.725 4.895 4.170 0.000 0.000 0.296 80 I C -0.474 175.679 176.117 0.060 0.000 1.028 80 I CA -0.941 60.399 61.300 0.067 0.000 1.082 80 I CB 2.198 40.219 38.000 0.035 0.000 1.264 80 I HN 0.233 nan 8.210 nan 0.000 0.429 81 R N 2.818 123.311 120.500 -0.012 0.000 2.844 81 R HA 0.653 4.993 4.340 0.000 0.000 0.264 81 R C -1.237 175.056 176.300 -0.012 0.000 1.077 81 R CA -0.886 55.230 56.100 0.026 0.000 0.953 81 R CB 1.890 32.191 30.300 0.002 0.000 1.272 81 R HN 0.781 nan 8.270 nan 0.000 0.447 82 T N 1.098 115.717 114.554 0.108 0.000 2.886 82 T HA 0.588 4.938 4.350 0.000 0.000 0.292 82 T C -0.735 174.223 174.700 0.429 0.000 1.012 82 T CA -0.441 61.752 62.100 0.155 0.000 0.982 82 T CB 1.015 69.977 68.868 0.157 0.000 1.018 82 T HN 0.254 nan 8.240 nan 0.000 0.451 83 F N 2.453 122.514 119.950 0.184 0.000 2.426 83 F HA 0.565 5.092 4.527 0.000 0.000 0.348 83 F C 0.411 176.422 175.800 0.351 0.000 1.124 83 F CA -1.242 56.920 58.000 0.269 0.000 1.008 83 F CB 1.694 40.846 39.000 0.254 0.000 1.139 83 F HN 0.292 nan 8.300 nan 0.000 0.452 84 V N 3.876 124.090 119.914 0.501 0.000 2.435 84 V HA 0.555 4.675 4.120 0.000 0.000 0.290 84 V C -2.683 173.658 176.094 0.412 0.000 1.030 84 V CA -2.813 59.728 62.300 0.401 0.000 0.881 84 V CB 1.579 33.552 31.823 0.249 0.000 0.983 84 V HN 0.417 nan 8.190 nan 0.000 0.445 85 P HA 0.182 nan 4.420 nan 0.000 0.260 85 P C 0.480 177.780 177.300 -0.001 0.000 1.172 85 P CA 0.960 64.124 63.100 0.108 0.000 0.760 85 P CB 0.312 32.077 31.700 0.108 0.000 0.773 86 G N 1.649 110.362 108.800 -0.145 0.000 2.531 86 G HA2 0.209 4.169 3.960 0.000 0.000 0.253 86 G HA3 0.209 4.169 3.960 0.000 0.000 0.253 86 G C 1.191 176.037 174.900 -0.091 0.000 1.439 86 G CA 0.065 45.111 45.100 -0.090 0.000 1.056 86 G HN 0.437 nan 8.290 nan 0.000 0.555 87 S N -1.428 114.228 115.700 -0.074 0.000 2.402 87 S HA 0.028 4.498 4.470 0.000 0.000 0.229 87 S C 0.925 175.483 174.600 -0.071 0.000 1.021 87 S CA 0.798 58.964 58.200 -0.056 0.000 0.974 87 S CB -0.045 63.132 63.200 -0.039 0.000 0.800 87 S HN 0.387 nan 8.310 nan 0.000 0.484 88 Q N 1.956 121.689 119.800 -0.113 0.000 2.274 88 Q HA 0.531 4.871 4.340 0.000 0.000 0.260 88 Q C -2.956 172.941 176.000 -0.171 0.000 0.974 88 Q CA -2.577 53.159 55.803 -0.111 0.000 0.876 88 Q CB 1.330 30.001 28.738 -0.111 0.000 1.297 88 Q HN 0.163 nan 8.270 nan 0.000 0.446 89 P HA 0.151 nan 4.420 nan 0.000 0.271 89 P C 0.526 177.696 177.300 -0.216 0.000 1.216 89 P CA 0.636 63.710 63.100 -0.043 0.000 0.771 89 P CB 0.611 32.401 31.700 0.149 0.000 0.864 90 G N 1.573 109.960 108.800 -0.689 0.000 2.238 90 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 90 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 90 G C -0.090 174.212 174.900 -0.996 0.000 0.996 90 G CA -0.378 43.983 45.100 -1.232 0.000 0.632 90 G HN 0.548 nan 8.290 nan 0.000 0.503 91 E N -0.532 119.109 120.200 -0.933 0.000 2.212 91 E HA 0.748 5.098 4.350 0.000 0.000 0.270 91 E C -0.980 174.985 176.600 -1.059 0.000 0.956 91 E CA -0.623 55.369 56.400 -0.680 0.000 0.825 91 E CB 1.437 30.927 29.700 -0.350 0.000 1.167 91 E HN 0.189 nan 8.360 nan 0.000 0.400 92 F N -0.340 119.572 119.950 -0.063 0.000 2.631 92 F HA 0.336 4.863 4.527 0.000 0.000 0.308 92 F C 0.151 175.958 175.800 0.013 0.000 1.097 92 F CA -0.802 57.211 58.000 0.022 0.000 0.952 92 F CB 2.150 41.203 39.000 0.087 0.000 1.307 92 F HN 0.350 nan 8.300 nan 0.000 0.450 93 T N -0.713 113.995 114.554 0.257 0.000 2.926 93 T HA 0.684 5.034 4.350 0.000 0.000 0.289 93 T C -1.292 173.527 174.700 0.198 0.000 1.054 93 T CA -0.870 61.355 62.100 0.208 0.000 1.015 93 T CB 1.840 70.804 68.868 0.160 0.000 1.167 93 T HN 0.531 nan 8.240 nan 0.000 0.526 94 L N 2.393 123.695 121.223 0.132 0.000 2.315 94 L HA 0.576 4.916 4.340 0.000 0.000 0.283 94 L C 0.867 177.818 176.870 0.134 0.000 1.089 94 L CA 0.090 54.938 54.840 0.013 0.000 0.833 94 L CB -0.132 41.682 42.059 -0.409 0.000 1.170 94 L HN 1.014 nan 8.230 nan 0.000 0.442 95 G N 3.930 112.859 108.800 0.214 0.000 2.305 95 G HA2 -0.022 3.938 3.960 0.000 0.000 0.243 95 G HA3 -0.022 3.938 3.960 0.000 0.000 0.243 95 G C 0.404 175.407 174.900 0.172 0.000 1.288 95 G CA -0.198 45.016 45.100 0.189 0.000 0.901 95 G HN 0.895 nan 8.290 nan 0.000 0.516 96 N N 0.189 118.955 118.700 0.109 0.000 2.714 96 N HA -0.201 4.539 4.740 0.000 0.000 0.252 96 N C 1.318 176.860 175.510 0.053 0.000 1.014 96 N CA 0.862 53.939 53.050 0.044 0.000 0.735 96 N CB -0.700 37.776 38.487 -0.018 0.000 0.924 96 N HN 0.685 nan 8.380 nan 0.000 0.540 97 I N 0.112 120.763 120.570 0.134 0.000 2.335 97 I HA -0.315 3.855 4.170 0.000 0.000 0.251 97 I C 2.295 178.487 176.117 0.125 0.000 1.129 97 I CA 2.335 63.762 61.300 0.211 0.000 1.402 97 I CB -0.044 38.048 38.000 0.152 0.000 1.069 97 I HN 0.450 nan 8.210 nan 0.000 0.424 98 K N 0.462 120.882 120.400 0.034 0.000 2.209 98 K HA -0.169 4.151 4.320 0.000 0.000 0.204 98 K C 1.933 178.481 176.600 -0.086 0.000 1.048 98 K CA 1.666 57.952 56.287 -0.003 0.000 0.940 98 K CB -1.470 31.028 32.500 -0.003 0.000 0.729 98 K HN 0.726 nan 8.250 nan 0.000 0.451 99 S N -0.994 114.563 115.700 -0.239 0.000 2.607 99 S HA 0.092 4.562 4.470 0.000 0.000 0.224 99 S C 0.238 174.545 174.600 -0.488 0.000 0.969 99 S CA -0.359 57.625 58.200 -0.361 0.000 0.927 99 S CB -0.672 62.273 63.200 -0.424 0.000 0.772 99 S HN 0.536 nan 8.310 nan 0.000 0.533 100 Y N 2.745 123.055 120.300 0.018 0.000 2.385 100 Y HA 0.457 5.007 4.550 0.000 0.000 0.341 100 Y C -2.527 173.391 175.900 0.030 0.000 0.965 100 Y CA -2.791 55.322 58.100 0.022 0.000 1.180 100 Y CB 0.728 39.198 38.460 0.017 0.000 1.139 100 Y HN 0.143 nan 8.280 nan 0.000 0.502 101 P HA 0.082 nan 4.420 nan 0.000 0.267 101 P C 0.924 178.293 177.300 0.114 0.000 1.209 101 P CA 0.952 64.112 63.100 0.100 0.000 0.763 101 P CB 0.809 32.557 31.700 0.080 0.000 0.816 102 G N 2.259 111.117 108.800 0.096 0.000 2.267 102 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 102 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 102 G C -0.100 174.870 174.900 0.117 0.000 0.998 102 G CA -0.103 45.055 45.100 0.097 0.000 0.620 102 G HN 0.584 nan 8.290 nan 0.000 0.529 103 L N 2.856 124.165 121.223 0.143 0.000 2.342 103 L HA 0.605 4.945 4.340 0.000 0.000 0.285 103 L C 1.854 178.814 176.870 0.150 0.000 1.095 103 L CA 1.336 56.274 54.840 0.163 0.000 0.843 103 L CB 1.015 43.193 42.059 0.197 0.000 1.201 103 L HN 0.409 nan 8.230 nan 0.000 0.445 104 T N -0.815 113.821 114.554 0.138 0.000 3.039 104 T HA 0.224 4.574 4.350 0.000 0.000 0.250 104 T C 0.616 175.391 174.700 0.126 0.000 1.052 104 T CA 0.499 62.669 62.100 0.116 0.000 1.125 104 T CB -0.001 68.920 68.868 0.089 0.000 0.908 104 T HN 0.592 nan 8.240 nan 0.000 0.473 105 S N -0.559 115.231 115.700 0.150 0.000 2.564 105 S HA 0.717 5.187 4.470 0.000 0.000 0.274 105 S C -1.809 172.933 174.600 0.238 0.000 1.124 105 S CA -0.914 57.380 58.200 0.157 0.000 0.869 105 S CB 2.173 65.435 63.200 0.103 0.000 1.105 105 S HN 0.396 nan 8.310 nan 0.000 0.472 106 Y N 0.559 120.894 120.300 0.059 0.000 2.436 106 Y HA 0.702 5.253 4.550 0.000 0.000 0.327 106 Y C -2.089 173.831 175.900 0.032 0.000 1.138 106 Y CA -0.807 57.320 58.100 0.046 0.000 1.042 106 Y CB 1.603 40.089 38.460 0.044 0.000 1.302 106 Y HN 1.000 nan 8.280 nan 0.000 0.439 107 L N 5.596 126.745 121.223 -0.123 0.000 2.445 107 L HA 0.876 5.217 4.340 0.000 0.000 0.262 107 L C -1.932 174.869 176.870 -0.115 0.000 0.974 107 L CA -0.712 54.113 54.840 -0.025 0.000 0.822 107 L CB 2.319 44.377 42.059 -0.002 0.000 1.339 107 L HN 0.417 nan 8.230 nan 0.000 0.409 108 V N 4.342 124.247 119.914 -0.015 0.000 2.656 108 V HA 0.685 4.805 4.120 0.000 0.000 0.307 108 V C -0.710 175.354 176.094 -0.051 0.000 1.051 108 V CA -0.653 61.606 62.300 -0.068 0.000 0.893 108 V CB 2.039 33.862 31.823 -0.000 0.000 0.999 108 V HN 0.784 nan 8.190 nan 0.000 0.426 109 R N 3.399 123.820 120.500 -0.132 0.000 2.502 109 R HA 0.581 4.921 4.340 0.000 0.000 0.298 109 R C -1.661 174.502 176.300 -0.228 0.000 1.018 109 R CA -0.485 55.527 56.100 -0.147 0.000 0.899 109 R CB 1.958 32.213 30.300 -0.074 0.000 1.181 109 R HN 0.523 nan 8.270 nan 0.000 0.444 110 V N 6.006 125.729 119.914 -0.317 0.000 2.425 110 V HA -0.026 4.094 4.120 0.000 0.000 0.276 110 V C 1.409 177.353 176.094 -0.250 0.000 1.017 110 V CA 0.178 62.265 62.300 -0.356 0.000 1.062 110 V CB 1.118 32.605 31.823 -0.559 0.000 0.997 110 V HN 0.713 nan 8.190 nan 0.000 0.476 111 V N 4.106 123.885 119.914 -0.224 0.000 2.255 111 V HA 0.001 4.121 4.120 0.000 0.000 0.243 111 V C 0.994 176.960 176.094 -0.213 0.000 1.038 111 V CA 1.778 63.933 62.300 -0.241 0.000 1.008 111 V CB 0.080 31.694 31.823 -0.350 0.000 0.645 111 V HN 0.949 nan 8.190 nan 0.000 0.449 112 S N -1.908 113.683 115.700 -0.181 0.000 2.550 112 S HA 0.637 5.107 4.470 0.000 0.000 0.270 112 S C -0.812 173.735 174.600 -0.089 0.000 1.145 112 S CA 0.037 58.167 58.200 -0.116 0.000 0.852 112 S CB 2.473 65.600 63.200 -0.121 0.000 1.119 112 S HN 0.348 nan 8.310 nan 0.000 0.465 113 T N 0.996 115.469 114.554 -0.134 0.000 2.907 113 T HA 0.437 4.787 4.350 0.000 0.000 0.344 113 T C -1.390 173.039 174.700 -0.451 0.000 1.675 113 T CA -0.275 61.653 62.100 -0.286 0.000 1.076 113 T CB 1.049 69.727 68.868 -0.318 0.000 1.483 113 T HN 0.982 nan 8.240 nan 0.000 0.487 114 N N 2.020 120.414 118.700 -0.509 0.000 2.235 114 N HA 0.144 4.884 4.740 0.000 0.000 0.231 114 N C 0.668 176.157 175.510 -0.035 0.000 1.177 114 N CA -0.145 52.745 53.050 -0.267 0.000 0.874 114 N CB -0.559 37.793 38.487 -0.225 0.000 1.097 114 N HN 0.765 nan 8.380 nan 0.000 0.518 115 Y N 0.086 120.448 120.300 0.103 0.000 3.074 115 Y HA -0.435 4.115 4.550 0.000 0.000 0.485 115 Y C 1.241 177.145 175.900 0.006 0.000 1.081 115 Y CA 2.168 60.369 58.100 0.168 0.000 2.830 115 Y CB -1.944 36.555 38.460 0.065 0.000 0.812 115 Y HN 0.540 nan 8.280 nan 0.000 0.542 116 N N -0.533 118.228 118.700 0.102 0.000 2.236 116 N HA 0.141 4.881 4.740 0.000 0.000 0.196 116 N C 0.947 176.438 175.510 -0.033 0.000 1.114 116 N CA 1.050 54.083 53.050 -0.028 0.000 0.859 116 N CB 0.176 38.662 38.487 -0.001 0.000 0.982 116 N HN 0.691 nan 8.380 nan 0.000 0.493 117 Q N -1.085 118.741 119.800 0.043 0.000 2.570 117 Q HA 0.159 4.499 4.340 0.000 0.000 0.222 117 Q C -0.574 175.644 176.000 0.364 0.000 0.769 117 Q CA 0.225 56.118 55.803 0.150 0.000 0.934 117 Q CB 0.559 29.424 28.738 0.212 0.000 1.309 117 Q HN 0.672 nan 8.270 nan 0.000 0.565 118 H N -1.359 117.923 119.070 0.354 0.000 2.980 118 H HA 0.861 5.417 4.556 0.000 0.000 0.367 118 H C -1.559 173.835 175.328 0.111 0.000 1.206 118 H CA -0.980 55.257 56.048 0.316 0.000 1.126 118 H CB 1.859 31.705 29.762 0.140 0.000 1.838 118 H HN 0.155 nan 8.280 nan 0.000 0.552 119 A N 1.889 124.668 122.820 -0.069 0.000 2.572 119 A HA 0.629 4.949 4.320 0.000 0.000 0.295 119 A C -1.359 176.107 177.584 -0.196 0.000 1.072 119 A CA -0.886 51.012 52.037 -0.231 0.000 0.691 119 A CB 1.838 20.490 19.000 -0.581 0.000 1.291 119 A HN 0.787 nan 8.150 nan 0.000 0.404 120 M N 2.232 121.728 119.600 -0.174 0.000 2.142 120 M HA 0.573 5.053 4.480 0.000 0.000 0.299 120 M C -1.883 174.276 176.300 -0.235 0.000 0.960 120 M CA -0.432 54.756 55.300 -0.187 0.000 0.920 120 M CB 1.571 34.102 32.600 -0.115 0.000 1.541 120 M HN 0.482 nan 8.290 nan 0.000 0.429 121 V N 4.879 124.603 119.914 -0.317 0.000 2.604 121 V HA 0.504 4.624 4.120 0.000 0.000 0.305 121 V C -1.062 174.819 176.094 -0.355 0.000 1.043 121 V CA -0.738 61.318 62.300 -0.407 0.000 0.888 121 V CB 1.962 33.433 31.823 -0.587 0.000 0.995 121 V HN 0.762 nan 8.190 nan 0.000 0.429 122 F N 4.629 124.273 119.950 -0.510 0.000 2.421 122 F HA 0.773 5.300 4.527 0.000 0.000 0.337 122 F C -1.063 174.399 175.800 -0.563 0.000 1.105 122 F CA -0.508 57.306 58.000 -0.311 0.000 1.049 122 F CB 1.055 40.001 39.000 -0.089 0.000 1.139 122 F HN 0.368 nan 8.300 nan 0.000 0.479 123 F N 5.245 124.845 119.950 -0.582 0.000 2.518 123 F HA 0.470 4.997 4.527 0.000 0.000 0.323 123 F C -0.463 174.827 175.800 -0.851 0.000 1.129 123 F CA -0.856 56.795 58.000 -0.581 0.000 0.920 123 F CB 1.957 40.758 39.000 -0.332 0.000 1.160 123 F HN 0.325 nan 8.300 nan 0.000 0.440 124 K N 3.858 123.952 120.400 -0.511 0.000 2.422 124 K HA 0.736 5.056 4.320 0.000 0.000 0.251 124 K C -1.490 174.898 176.600 -0.354 0.000 0.933 124 K CA -0.780 55.293 56.287 -0.357 0.000 0.798 124 K CB 2.345 34.748 32.500 -0.162 0.000 1.238 124 K HN 0.793 nan 8.250 nan 0.000 0.428 125 K N 0.293 120.607 120.400 -0.145 0.000 2.575 125 K HA 0.414 4.734 4.320 0.000 0.000 0.279 125 K C -1.773 174.904 176.600 0.128 0.000 0.969 125 K CA -1.029 55.243 56.287 -0.024 0.000 0.868 125 K CB 2.033 34.538 32.500 0.009 0.000 1.457 125 K HN 0.198 nan 8.250 nan 0.000 0.426 126 V N 2.254 122.258 119.914 0.150 0.000 2.349 126 V HA 0.453 4.573 4.120 0.000 0.000 0.284 126 V C -1.029 175.171 176.094 0.178 0.000 1.014 126 V CA -0.407 61.983 62.300 0.150 0.000 0.826 126 V CB 1.106 32.984 31.823 0.092 0.000 1.009 126 V HN 0.879 nan 8.190 nan 0.000 0.431 127 S N 3.592 119.432 115.700 0.233 0.000 2.557 127 S HA 0.608 5.078 4.470 0.000 0.000 0.291 127 S C -0.359 174.361 174.600 0.200 0.000 1.116 127 S CA -0.680 57.639 58.200 0.197 0.000 0.992 127 S CB 1.767 65.069 63.200 0.170 0.000 1.028 127 S HN 0.737 nan 8.310 nan 0.000 0.484 128 Q N 1.944 121.823 119.800 0.133 0.000 2.463 128 Q HA -0.251 4.089 4.340 0.000 0.000 0.299 128 Q C -0.130 175.923 176.000 0.089 0.000 1.353 128 Q CA 0.627 56.493 55.803 0.105 0.000 0.828 128 Q CB -2.317 26.487 28.738 0.110 0.000 1.157 128 Q HN 1.055 nan 8.270 nan 0.000 0.436 129 N N -1.507 117.239 118.700 0.076 0.000 2.717 129 N HA -0.260 4.480 4.740 0.000 0.000 0.248 129 N C -0.401 175.118 175.510 0.014 0.000 1.099 129 N CA 1.732 54.810 53.050 0.046 0.000 0.843 129 N CB -0.442 38.064 38.487 0.031 0.000 1.155 129 N HN 0.430 nan 8.380 nan 0.000 0.580 130 R N 0.918 121.426 120.500 0.014 0.000 2.486 130 R HA 0.330 4.670 4.340 0.000 0.000 0.286 130 R C -0.163 176.003 176.300 -0.223 0.000 0.999 130 R CA -0.519 55.499 56.100 -0.138 0.000 0.993 130 R CB 1.095 31.269 30.300 -0.210 0.000 1.084 130 R HN 0.188 nan 8.270 nan 0.000 0.487 131 E N 2.670 122.685 120.200 -0.308 0.000 2.081 131 E HA 0.175 4.525 4.350 0.000 0.000 0.276 131 E C -1.291 175.126 176.600 -0.305 0.000 0.950 131 E CA -0.384 55.898 56.400 -0.196 0.000 0.776 131 E CB 0.628 30.284 29.700 -0.074 0.000 1.094 131 E HN 0.369 nan 8.360 nan 0.000 0.402 132 Y N 3.549 123.884 120.300 0.059 0.000 2.487 132 Y HA 0.510 5.060 4.550 0.000 0.000 0.337 132 Y C -0.153 175.801 175.900 0.089 0.000 1.076 132 Y CA -0.906 57.224 58.100 0.049 0.000 1.115 132 Y CB 1.135 39.577 38.460 -0.030 0.000 1.235 132 Y HN 0.401 nan 8.280 nan 0.000 0.468 133 F N -0.205 119.758 119.950 0.022 0.000 2.645 133 F HA 0.839 5.366 4.527 0.000 0.000 0.310 133 F C -1.437 174.302 175.800 -0.101 0.000 1.102 133 F CA -1.451 56.437 58.000 -0.187 0.000 0.952 133 F CB 1.982 40.856 39.000 -0.209 0.000 1.326 133 F HN 0.465 nan 8.300 nan 0.000 0.456 134 K N 1.775 122.116 120.400 -0.097 0.000 2.579 134 K HA 0.813 5.134 4.320 0.000 0.000 0.284 134 K C -2.358 174.367 176.600 0.207 0.000 0.990 134 K CA -0.911 55.372 56.287 -0.007 0.000 0.880 134 K CB 2.652 35.154 32.500 0.003 0.000 1.488 134 K HN 0.845 nan 8.250 nan 0.000 0.425 135 I N 1.409 122.155 120.570 0.294 0.000 2.534 135 I HA 0.286 4.456 4.170 0.000 0.000 0.288 135 I C -0.703 175.620 176.117 0.342 0.000 1.077 135 I CA -0.697 60.842 61.300 0.399 0.000 1.051 135 I CB 2.430 40.759 38.000 0.548 0.000 1.234 135 I HN 0.791 nan 8.210 nan 0.000 0.425 136 T N 3.947 118.589 114.554 0.147 0.000 2.859 136 T HA 0.588 4.938 4.350 0.000 0.000 0.281 136 T C -0.569 173.897 174.700 -0.390 0.000 1.005 136 T CA -0.781 61.249 62.100 -0.116 0.000 1.025 136 T CB 1.969 70.678 68.868 -0.265 0.000 0.977 136 T HN 0.483 nan 8.240 nan 0.000 0.458 137 L N 3.871 124.736 121.223 -0.597 0.000 2.262 137 L HA 0.421 4.761 4.340 0.000 0.000 0.288 137 L C -1.325 175.401 176.870 -0.239 0.000 1.035 137 L CA -0.875 53.586 54.840 -0.633 0.000 0.820 137 L CB 0.280 41.648 42.059 -1.152 0.000 1.204 137 L HN 0.736 nan 8.230 nan 0.000 0.424 138 Y N 2.790 122.959 120.300 -0.217 0.000 2.310 138 Y HA 0.597 5.147 4.550 0.000 0.000 0.326 138 Y C 0.841 176.823 175.900 0.137 0.000 1.151 138 Y CA -1.164 56.852 58.100 -0.140 0.000 1.195 138 Y CB 1.965 40.054 38.460 -0.617 0.000 1.210 138 Y HN 0.558 nan 8.280 nan 0.000 0.483 139 G N 2.053 111.167 108.800 0.523 0.000 2.495 139 G HA2 0.452 4.412 3.960 0.000 0.000 0.318 139 G HA3 0.452 4.412 3.960 0.000 0.000 0.318 139 G C 0.183 175.387 174.900 0.506 0.000 1.257 139 G CA -0.764 44.629 45.100 0.488 0.000 0.962 139 G HN 0.558 nan 8.290 nan 0.000 0.483 140 R N -0.304 120.370 120.500 0.291 0.000 2.236 140 R HA 0.126 4.466 4.340 0.000 0.000 0.208 140 R C 1.601 178.021 176.300 0.199 0.000 1.036 140 R CA 1.175 57.271 56.100 -0.006 0.000 1.001 140 R CB 0.018 30.197 30.300 -0.200 0.000 0.896 140 R HN 0.688 nan 8.270 nan 0.000 0.464 141 T N -3.476 111.205 114.554 0.211 0.000 2.940 141 T HA 0.328 4.678 4.350 0.000 0.000 0.288 141 T C 0.485 175.154 174.700 -0.051 0.000 1.045 141 T CA -0.944 61.202 62.100 0.077 0.000 1.018 141 T CB 1.824 70.704 68.868 0.019 0.000 1.151 141 T HN -0.088 nan 8.240 nan 0.000 0.529 142 K N 0.002 120.184 120.400 -0.364 0.000 2.525 142 K HA 0.140 4.461 4.320 0.000 0.000 0.192 142 K C 0.016 176.551 176.600 -0.107 0.000 1.029 142 K CA 0.583 56.651 56.287 -0.366 0.000 1.029 142 K CB 0.075 32.300 32.500 -0.459 0.000 0.814 142 K HN 0.582 nan 8.250 nan 0.000 0.503 143 E N 0.268 120.438 120.200 -0.050 0.000 2.312 143 E HA 0.540 4.890 4.350 0.000 0.000 0.267 143 E C -1.094 175.531 176.600 0.042 0.000 0.894 143 E CA -0.533 55.866 56.400 -0.000 0.000 0.773 143 E CB 2.232 31.923 29.700 -0.016 0.000 1.241 143 E HN -0.077 nan 8.360 nan 0.000 0.432 144 L N 0.491 121.742 121.223 0.047 0.000 2.479 144 L HA 0.497 4.837 4.340 0.000 0.000 0.255 144 L C -0.347 176.537 176.870 0.024 0.000 1.026 144 L CA -1.127 53.745 54.840 0.053 0.000 0.842 144 L CB 2.466 44.571 42.059 0.076 0.000 1.444 144 L HN 0.664 nan 8.230 nan 0.000 0.409 145 T N -2.265 112.297 114.554 0.013 0.000 2.918 145 T HA 0.074 4.424 4.350 0.000 0.000 0.302 145 T C 1.058 175.750 174.700 -0.013 0.000 1.045 145 T CA -0.051 62.047 62.100 -0.003 0.000 1.114 145 T CB 1.450 70.316 68.868 -0.004 0.000 0.965 145 T HN 0.551 nan 8.240 nan 0.000 0.540 146 S N 1.925 117.609 115.700 -0.027 0.000 2.374 146 S HA -0.137 4.333 4.470 0.000 0.000 0.227 146 S C 2.567 177.157 174.600 -0.018 0.000 1.037 146 S CA 1.998 60.172 58.200 -0.044 0.000 1.024 146 S CB -1.010 62.163 63.200 -0.044 0.000 0.861 146 S HN 0.967 nan 8.310 nan 0.000 0.456 147 E N 0.858 121.052 120.200 -0.009 0.000 2.058 147 E HA -0.130 4.220 4.350 0.000 0.000 0.194 147 E C 1.970 178.576 176.600 0.009 0.000 0.997 147 E CA 1.576 57.976 56.400 -0.000 0.000 0.801 147 E CB -0.979 nan 29.700 nan 0.000 0.746 147 E HN 0.620 nan 8.360 nan 0.000 0.450 148 L N -0.361 120.856 121.223 -0.010 0.000 1.994 148 L HA -0.168 4.172 4.340 0.000 0.000 0.208 148 L C 2.892 179.828 176.870 0.109 0.000 1.071 148 L CA 1.954 56.782 54.840 -0.020 0.000 0.745 148 L CB -0.241 41.764 42.059 -0.090 0.000 0.892 148 L HN 0.241 nan 8.230 nan 0.000 0.431 149 K N -0.083 120.391 120.400 0.124 0.000 2.152 149 K HA -0.209 4.111 4.320 0.000 0.000 0.206 149 K C 2.296 179.075 176.600 0.297 0.000 1.048 149 K CA 1.749 58.192 56.287 0.260 0.000 0.933 149 K CB -0.246 32.237 32.500 -0.029 0.000 0.721 149 K HN 0.454 nan 8.250 nan 0.000 0.447 150 E N 0.734 121.021 120.200 0.144 0.000 2.112 150 E HA -0.133 4.217 4.350 0.000 0.000 0.190 150 E C 1.784 178.476 176.600 0.154 0.000 0.979 150 E CA 1.251 57.727 56.400 0.126 0.000 0.814 150 E CB -1.487 28.244 29.700 0.052 0.000 0.762 150 E HN 0.619 nan 8.360 nan 0.000 0.460 151 N N -0.262 118.526 118.700 0.147 0.000 2.223 151 N HA -0.045 4.695 4.740 0.000 0.000 0.185 151 N C 1.840 177.494 175.510 0.241 0.000 1.016 151 N CA 1.337 54.472 53.050 0.142 0.000 0.863 151 N CB -0.665 37.872 38.487 0.084 0.000 0.983 151 N HN 0.573 nan 8.380 nan 0.000 0.429 152 F N 0.330 120.368 119.950 0.147 0.000 2.186 152 F HA 0.082 4.609 4.527 0.000 0.000 0.299 152 F C 2.005 177.946 175.800 0.236 0.000 1.090 152 F CA 1.059 59.182 58.000 0.206 0.000 1.307 152 F CB 0.038 39.158 39.000 0.201 0.000 1.019 152 F HN 0.214 nan 8.300 nan 0.000 0.489 153 I N 0.746 121.364 120.570 0.080 0.000 2.286 153 I HA -0.218 3.952 4.170 0.000 0.000 0.245 153 I C 2.982 179.068 176.117 -0.053 0.000 1.104 153 I CA 1.368 62.633 61.300 -0.058 0.000 1.397 153 I CB -0.880 37.193 38.000 0.122 0.000 1.072 153 I HN 0.147 nan 8.210 nan 0.000 0.417 154 R N 0.607 121.131 120.500 0.040 0.000 2.083 154 R HA -0.251 4.089 4.340 0.000 0.000 0.237 154 R C 2.094 178.411 176.300 0.029 0.000 1.137 154 R CA 2.085 58.209 56.100 0.040 0.000 0.951 154 R CB -2.117 nan 30.300 nan 0.000 0.851 154 R HN 0.402 nan 8.270 nan 0.000 0.434 155 F N 1.798 121.709 119.950 -0.065 0.000 2.102 155 F HA -0.146 4.381 4.527 0.000 0.000 0.298 155 F C 2.587 178.324 175.800 -0.105 0.000 1.105 155 F CA 1.760 59.718 58.000 -0.070 0.000 1.239 155 F CB -0.500 38.484 39.000 -0.026 0.000 0.991 155 F HN 0.241 nan 8.300 nan 0.000 0.474 156 S N 0.431 115.919 115.700 -0.353 0.000 2.353 156 S HA -0.236 4.234 4.470 0.000 0.000 0.222 156 S C 1.970 176.408 174.600 -0.269 0.000 1.035 156 S CA 1.705 59.673 58.200 -0.386 0.000 1.025 156 S CB -0.389 62.532 63.200 -0.466 0.000 0.902 156 S HN 0.386 nan 8.310 nan 0.000 0.440 157 K N 1.308 121.591 120.400 -0.195 0.000 2.097 157 K HA -0.072 4.248 4.320 0.000 0.000 0.206 157 K C 2.490 178.998 176.600 -0.153 0.000 1.049 157 K CA 1.437 57.647 56.287 -0.129 0.000 0.933 157 K CB -0.328 32.125 32.500 -0.078 0.000 0.717 157 K HN 0.478 nan 8.250 nan 0.000 0.442 158 S N 0.910 116.487 115.700 -0.204 0.000 2.469 158 S HA -0.071 4.399 4.470 0.000 0.000 0.238 158 S C 1.665 176.096 174.600 -0.282 0.000 0.998 158 S CA 0.790 58.864 58.200 -0.211 0.000 0.957 158 S CB -0.231 62.856 63.200 -0.188 0.000 0.764 158 S HN 0.239 nan 8.310 nan 0.000 0.514 159 L N 0.122 121.138 121.223 -0.345 0.000 2.607 159 L HA 0.389 4.730 4.340 0.000 0.000 0.228 159 L C 1.910 178.695 176.870 -0.143 0.000 1.123 159 L CA 0.432 55.083 54.840 -0.315 0.000 0.890 159 L CB -0.091 41.745 42.059 -0.371 0.000 1.103 159 L HN 0.620 nan 8.230 nan 0.000 0.468 160 G N 0.091 108.838 108.800 -0.088 0.000 2.284 160 G HA2 -0.196 3.764 3.960 0.000 0.000 0.201 160 G HA3 -0.196 3.764 3.960 0.000 0.000 0.201 160 G C 0.180 175.068 174.900 -0.020 0.000 0.998 160 G CA -0.604 44.476 45.100 -0.034 0.000 0.651 160 G HN 0.110 nan 8.290 nan 0.000 0.489 161 L N 3.543 124.761 121.223 -0.008 0.000 2.360 161 L HA 0.408 4.748 4.340 0.000 0.000 0.276 161 L C -1.373 175.463 176.870 -0.057 0.000 1.121 161 L CA -1.811 52.993 54.840 -0.060 0.000 0.845 161 L CB 0.723 42.749 42.059 -0.056 0.000 1.143 161 L HN 0.062 nan 8.230 nan 0.000 0.452 162 P HA 0.132 nan 4.420 nan 0.000 0.276 162 P C -0.167 177.165 177.300 0.054 0.000 1.261 162 P CA -0.509 62.595 63.100 0.008 0.000 0.800 162 P CB 1.005 32.718 31.700 0.022 0.000 1.066 163 E N 0.332 120.567 120.200 0.058 0.000 2.204 163 E HA -0.173 4.178 4.350 0.000 0.000 0.194 163 E C 1.332 177.985 176.600 0.089 0.000 0.989 163 E CA 1.291 57.736 56.400 0.075 0.000 0.824 163 E CB -0.562 29.180 29.700 0.071 0.000 0.756 163 E HN 0.623 nan 8.360 nan 0.000 0.477 164 N N -0.131 118.628 118.700 0.098 0.000 2.521 164 N HA -0.099 4.641 4.740 0.000 0.000 0.188 164 N C 1.085 176.571 175.510 -0.041 0.000 1.146 164 N CA 0.457 53.533 53.050 0.042 0.000 0.893 164 N CB 0.119 38.627 38.487 0.034 0.000 0.975 164 N HN 0.183 nan 8.380 nan 0.000 0.451 165 H N -0.330 118.726 119.070 -0.022 0.000 2.784 165 H HA 0.333 4.889 4.556 0.000 0.000 0.273 165 H C -0.320 174.969 175.328 -0.065 0.000 1.112 165 H CA -0.279 55.738 56.048 -0.052 0.000 1.162 165 H CB 0.999 30.714 29.762 -0.078 0.000 1.586 165 H HN 0.214 nan 8.280 nan 0.000 0.548 166 I N 1.842 122.439 120.570 0.044 0.000 2.406 166 I HA 0.262 4.432 4.170 0.000 0.000 0.290 166 I C -0.460 175.647 176.117 -0.016 0.000 0.999 166 I CA -0.660 60.630 61.300 -0.017 0.000 1.124 166 I CB 2.318 40.313 38.000 -0.008 0.000 1.289 166 I HN -0.249 nan 8.210 nan 0.000 0.441 167 V N 6.346 126.183 119.914 -0.127 0.000 2.823 167 V HA 0.465 4.585 4.120 0.000 0.000 0.312 167 V C -1.028 174.828 176.094 -0.398 0.000 1.072 167 V CA -0.645 61.592 62.300 -0.106 0.000 0.937 167 V CB 2.401 34.209 31.823 -0.025 0.000 1.013 167 V HN 0.388 nan 8.190 nan 0.000 0.430 168 F N 3.360 123.383 119.950 0.122 0.000 2.434 168 F HA 0.506 5.033 4.527 0.000 0.000 0.367 168 F C -2.170 173.675 175.800 0.074 0.000 1.093 168 F CA -2.135 55.924 58.000 0.098 0.000 1.085 168 F CB 1.265 40.319 39.000 0.091 0.000 1.322 168 F HN 0.296 nan 8.300 nan 0.000 0.452 169 P HA -0.005 nan 4.420 nan 0.000 0.265 169 P C -0.587 176.790 177.300 0.129 0.000 1.187 169 P CA -0.207 62.969 63.100 0.128 0.000 0.766 169 P CB 0.519 32.290 31.700 0.118 0.000 0.820 170 V N 1.488 121.470 119.914 0.112 0.000 2.427 170 V HA 0.334 4.455 4.120 0.000 0.000 0.268 170 V C -2.334 173.805 176.094 0.075 0.000 1.046 170 V CA -2.447 59.906 62.300 0.088 0.000 0.970 170 V CB 0.133 32.003 31.823 0.078 0.000 1.001 170 V HN 0.402 nan 8.190 nan 0.000 0.476 171 P HA 0.307 nan 4.420 nan 0.000 0.267 171 P C -0.135 177.180 177.300 0.025 0.000 1.201 171 P CA 0.349 63.453 63.100 0.007 0.000 0.775 171 P CB 0.413 32.084 31.700 -0.048 0.000 0.854 172 I N -2.014 118.570 120.570 0.023 0.000 3.354 172 I HA 0.508 4.678 4.170 0.000 0.000 0.316 172 I C -0.379 175.730 176.117 -0.013 0.000 1.182 172 I CA -0.704 60.614 61.300 0.030 0.000 0.942 172 I CB 2.380 40.434 38.000 0.090 0.000 1.299 172 I HN 0.030 nan 8.210 nan 0.000 0.473 173 D N -0.087 120.285 120.400 -0.046 0.000 2.479 173 D HA 0.104 4.744 4.640 0.000 0.000 0.221 173 D C -0.113 176.111 176.300 -0.128 0.000 1.104 173 D CA 0.444 54.403 54.000 -0.069 0.000 0.849 173 D CB 0.620 41.382 40.800 -0.063 0.000 1.072 173 D HN 0.496 nan 8.370 nan 0.000 0.502 174 Q N -0.250 119.389 119.800 -0.269 0.000 2.314 174 Q HA 0.211 4.551 4.340 0.000 0.000 0.258 174 Q C 1.017 176.829 176.000 -0.312 0.000 0.954 174 Q CA -0.011 55.507 55.803 -0.475 0.000 0.890 174 Q CB 1.152 29.114 28.738 -1.293 0.000 1.210 174 Q HN 0.141 nan 8.270 nan 0.000 0.410 175 c N 0.173 118.655 118.600 -0.197 0.000 5.885 175 c HA -0.290 4.280 4.570 0.000 0.000 0.328 175 c C 1.593 175.686 174.090 0.004 0.000 2.431 175 c CA 1.024 57.307 56.329 -0.076 0.000 2.195 175 c CB -2.318 40.143 42.510 -0.082 0.000 3.233 175 c HN 1.003 nan 8.230 nan 0.000 0.262 176 I N -0.223 120.373 120.570 0.043 0.000 3.735 176 I HA 0.265 4.435 4.170 0.000 0.000 0.310 176 I C 0.241 176.471 176.117 0.189 0.000 1.270 176 I CA 0.758 62.135 61.300 0.128 0.000 1.207 176 I CB -0.334 37.814 38.000 0.246 0.000 1.013 176 I HN 0.444 nan 8.210 nan 0.000 0.452 177 D N 0.000 120.471 120.400 0.119 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.076 54.000 0.127 0.000 0.868 177 D CB 0.000 40.849 40.800 0.082 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683