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 2av9_1_E DATA FIRST_RESID 7 DATA SEQUENCE PLREQYLHFQ PISTRWHDND IYGHVNNVTY YAFFDTAVNT YLIERGGLDI DATA SEQUENCE QGGEVIGLVV SSSCDYFAPV AFPQRIEXGL RVARLGNSSV QYELALFLEG DATA SEQUENCE QREACAAGRF VHVFVERRSS RPVAIPQELR DALAALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.474 177.300 0.289 0.000 1.155 7 P CA 0.000 63.197 63.100 0.162 0.000 0.800 7 P CB 0.000 31.835 31.700 0.226 0.000 0.726 8 L N 1.656 123.106 121.223 0.377 0.000 2.333 8 L HA 0.562 4.902 4.340 0.000 0.000 0.269 8 L C 2.068 179.229 176.870 0.484 0.000 1.010 8 L CA -1.087 53.992 54.840 0.398 0.000 0.818 8 L CB 1.990 44.156 42.059 0.178 0.000 1.306 8 L HN 0.485 nan 8.230 nan 0.000 0.430 9 R N 1.026 121.580 120.500 0.089 0.000 2.134 9 R HA -0.243 4.097 4.340 0.000 0.000 0.248 9 R C 1.374 177.780 176.300 0.176 0.000 1.143 9 R CA 2.527 58.446 56.100 -0.302 0.000 0.957 9 R CB 0.091 30.025 30.300 -0.610 0.000 0.867 9 R HN 0.768 nan 8.270 nan 0.000 0.441 10 E N 0.058 120.316 120.200 0.098 0.000 2.418 10 E HA -0.139 4.211 4.350 0.000 0.000 0.197 10 E C 1.510 178.176 176.600 0.110 0.000 1.026 10 E CA 0.788 57.242 56.400 0.090 0.000 0.862 10 E CB -0.015 29.699 29.700 0.023 0.000 0.799 10 E HN 0.518 nan 8.360 nan 0.000 0.518 11 Q N -0.451 119.425 119.800 0.127 0.000 2.482 11 Q HA 0.020 4.360 4.340 0.000 0.000 0.209 11 Q C -0.503 175.285 176.000 -0.354 0.000 0.961 11 Q CA 0.556 56.279 55.803 -0.132 0.000 0.945 11 Q CB 0.113 28.699 28.738 -0.254 0.000 1.012 11 Q HN 0.333 nan 8.270 nan 0.000 0.515 12 Y N -1.565 118.822 120.300 0.145 0.000 2.562 12 Y HA 0.285 4.835 4.550 0.000 0.000 0.343 12 Y C 0.563 176.521 175.900 0.097 0.000 1.025 12 Y CA -0.843 57.278 58.100 0.036 0.000 1.082 12 Y CB 1.188 39.567 38.460 -0.134 0.000 1.264 12 Y HN -0.201 nan 8.280 nan 0.000 0.478 13 L N 0.354 121.651 121.223 0.123 0.000 2.575 13 L HA 0.180 4.520 4.340 0.000 0.000 0.228 13 L C 0.023 177.015 176.870 0.203 0.000 1.075 13 L CA 0.385 55.315 54.840 0.150 0.000 0.867 13 L CB 0.470 42.568 42.059 0.064 0.000 1.097 13 L HN 0.593 nan 8.230 nan 0.000 0.485 14 H N -0.616 118.385 119.070 -0.116 0.000 2.759 14 H HA 0.376 4.932 4.556 0.000 0.000 0.354 14 H C -1.827 173.308 175.328 -0.321 0.000 1.074 14 H CA -0.557 55.438 56.048 -0.087 0.000 1.226 14 H CB 1.920 31.555 29.762 -0.213 0.000 1.648 14 H HN -0.207 nan 8.280 nan 0.000 0.529 15 F N 2.152 121.755 119.950 -0.579 0.000 2.546 15 F HA 0.293 4.820 4.527 0.000 0.000 0.320 15 F C -0.224 175.329 175.800 -0.412 0.000 1.076 15 F CA -0.700 57.087 58.000 -0.356 0.000 0.928 15 F CB 2.270 41.158 39.000 -0.185 0.000 1.189 15 F HN 0.453 nan 8.300 nan 0.000 0.465 16 Q N 4.632 124.395 119.800 -0.061 0.000 2.269 16 Q HA 0.462 4.802 4.340 0.000 0.000 0.263 16 Q C -3.064 172.938 176.000 0.003 0.000 0.983 16 Q CA -2.033 53.754 55.803 -0.026 0.000 0.777 16 Q CB 2.232 30.980 28.738 0.016 0.000 1.273 16 Q HN 0.217 nan 8.270 nan 0.000 0.440 17 P HA 0.404 nan 4.420 nan 0.000 0.278 17 P C -0.758 176.504 177.300 -0.063 0.000 1.238 17 P CA -0.191 62.893 63.100 -0.028 0.000 0.794 17 P CB 1.078 32.768 31.700 -0.017 0.000 0.955 18 I N 0.971 121.458 120.570 -0.139 0.000 2.569 18 I HA 0.191 4.361 4.170 0.000 0.000 0.290 18 I C 0.381 176.384 176.117 -0.189 0.000 1.088 18 I CA -0.818 60.365 61.300 -0.195 0.000 1.047 18 I CB 2.296 40.039 38.000 -0.428 0.000 1.237 18 I HN 0.336 nan 8.210 nan 0.000 0.421 19 S N 2.993 118.647 115.700 -0.075 0.000 2.585 19 S HA 0.595 5.065 4.470 0.000 0.000 0.277 19 S C 0.081 174.715 174.600 0.057 0.000 1.241 19 S CA -0.573 57.620 58.200 -0.013 0.000 1.041 19 S CB 1.443 64.665 63.200 0.037 0.000 0.987 19 S HN 0.664 nan 8.310 nan 0.000 0.512 20 T N 0.824 115.455 114.554 0.129 0.000 2.899 20 T HA 0.579 4.929 4.350 0.000 0.000 0.284 20 T C -0.094 174.866 174.700 0.434 0.000 1.004 20 T CA -0.946 61.324 62.100 0.284 0.000 1.043 20 T CB 0.418 69.470 68.868 0.306 0.000 1.013 20 T HN 0.743 nan 8.240 nan 0.000 0.518 21 R N -0.203 120.517 120.500 0.365 0.000 2.787 21 R HA 0.298 4.638 4.340 0.000 0.000 0.271 21 R C 1.030 177.294 176.300 -0.060 0.000 0.993 21 R CA -1.025 55.215 56.100 0.233 0.000 0.993 21 R CB 1.164 31.548 30.300 0.141 0.000 1.155 21 R HN 0.864 nan 8.270 nan 0.000 0.486 22 W N 1.696 122.570 121.300 -0.710 0.000 2.304 22 W HA -0.295 4.365 4.660 0.000 0.000 0.315 22 W C 1.039 177.334 176.519 -0.373 0.000 1.233 22 W CA 1.979 58.689 57.345 -1.058 0.000 1.261 22 W CB 0.056 29.105 29.460 -0.685 0.000 1.150 22 W HN 0.654 nan 8.180 nan 0.000 0.494 23 H N 1.049 119.946 119.070 -0.288 0.000 2.533 23 H HA 0.055 4.611 4.556 0.000 0.000 0.271 23 H C 1.416 176.618 175.328 -0.211 0.000 1.000 23 H CA 0.987 56.855 56.048 -0.299 0.000 1.149 23 H CB -0.597 29.101 29.762 -0.106 0.000 1.375 23 H HN 0.022 nan 8.280 nan 0.000 0.582 24 D N -0.256 120.023 120.400 -0.202 0.000 2.144 24 D HA -0.133 4.507 4.640 0.000 0.000 0.199 24 D C 0.204 176.381 176.300 -0.205 0.000 0.984 24 D CA 0.713 54.613 54.000 -0.168 0.000 0.834 24 D CB -0.194 40.611 40.800 0.010 0.000 0.955 24 D HN 0.321 nan 8.370 nan 0.000 0.465 25 N N 1.972 120.537 118.700 -0.225 0.000 2.492 25 N HA 0.052 4.792 4.740 0.000 0.000 0.260 25 N C 0.068 175.425 175.510 -0.254 0.000 1.215 25 N CA 0.102 53.027 53.050 -0.208 0.000 0.923 25 N CB 0.799 39.124 38.487 -0.270 0.000 1.092 25 N HN 0.206 nan 8.380 nan 0.000 0.448 26 D N -0.130 120.159 120.400 -0.185 0.000 2.567 26 D HA 0.139 4.779 4.640 0.000 0.000 0.275 26 D C 1.245 177.428 176.300 -0.195 0.000 1.195 26 D CA -0.608 53.267 54.000 -0.208 0.000 1.087 26 D CB 0.333 41.002 40.800 -0.219 0.000 1.165 26 D HN 0.408 nan 8.370 nan 0.000 0.609 27 I N -1.176 119.238 120.570 -0.259 0.000 2.756 27 I HA -0.214 3.956 4.170 0.000 0.000 0.262 27 I C 0.625 176.678 176.117 -0.106 0.000 1.225 27 I CA 0.943 62.106 61.300 -0.227 0.000 1.472 27 I CB -0.025 37.785 38.000 -0.317 0.000 1.094 27 I HN 0.246 nan 8.210 nan 0.000 0.454 28 Y N 0.689 120.937 120.300 -0.087 0.000 2.466 28 Y HA 0.332 4.883 4.550 0.000 0.000 0.272 28 Y C 1.849 177.632 175.900 -0.194 0.000 1.169 28 Y CA -0.076 57.970 58.100 -0.091 0.000 1.285 28 Y CB -0.190 38.246 38.460 -0.039 0.000 1.078 28 Y HN 0.295 nan 8.280 nan 0.000 0.523 29 G N -0.710 108.031 108.800 -0.098 0.000 2.175 29 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 29 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 29 G C 0.075 174.757 174.900 -0.363 0.000 0.982 29 G CA 0.051 45.002 45.100 -0.248 0.000 0.641 29 G HN 0.406 nan 8.290 nan 0.000 0.527 30 H N -0.755 118.336 119.070 0.035 0.000 2.651 30 H HA 0.535 5.091 4.556 0.000 0.000 0.353 30 H C 0.498 175.844 175.328 0.029 0.000 1.178 30 H CA -0.541 55.536 56.048 0.048 0.000 1.224 30 H CB 1.464 31.272 29.762 0.077 0.000 1.702 30 H HN 0.070 nan 8.280 nan 0.000 0.550 31 V N 2.597 122.640 119.914 0.215 0.000 2.539 31 V HA -0.154 3.966 4.120 0.000 0.000 0.300 31 V C 1.252 177.432 176.094 0.143 0.000 1.019 31 V CA 0.292 62.660 62.300 0.114 0.000 1.160 31 V CB -0.658 31.197 31.823 0.054 0.000 0.901 31 V HN 0.662 nan 8.190 nan 0.000 0.481 32 N N 5.333 124.035 118.700 0.003 0.000 2.441 32 N HA -0.034 4.706 4.740 0.000 0.000 0.251 32 N C 1.437 176.976 175.510 0.048 0.000 1.242 32 N CA 0.157 53.189 53.050 -0.029 0.000 0.898 32 N CB 0.502 38.913 38.487 -0.128 0.000 1.100 32 N HN 0.844 nan 8.380 nan 0.000 0.443 33 N N 2.810 121.456 118.700 -0.089 0.000 2.205 33 N HA -0.150 4.590 4.740 0.000 0.000 0.186 33 N C 1.470 177.017 175.510 0.061 0.000 1.015 33 N CA 1.143 54.057 53.050 -0.226 0.000 0.862 33 N CB -0.390 37.688 38.487 -0.682 0.000 0.986 33 N HN 0.272 nan 8.380 nan 0.000 0.429 34 V N 1.614 121.542 119.914 0.022 0.000 2.407 34 V HA -0.182 3.938 4.120 0.000 0.000 0.248 34 V C 2.447 178.536 176.094 -0.009 0.000 1.055 34 V CA 2.085 64.426 62.300 0.068 0.000 1.049 34 V CB -1.122 30.684 31.823 -0.029 0.000 0.662 34 V HN 0.397 nan 8.190 nan 0.000 0.455 35 T N -0.675 113.790 114.554 -0.149 0.000 2.803 35 T HA -0.235 4.115 4.350 0.000 0.000 0.269 35 T C 1.711 175.928 174.700 -0.805 0.000 1.052 35 T CA 1.755 63.583 62.100 -0.455 0.000 1.136 35 T CB -0.436 68.120 68.868 -0.519 0.000 0.864 35 T HN 0.494 nan 8.240 nan 0.000 0.467 36 Y N 0.174 120.060 120.300 -0.691 0.000 2.256 36 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 36 Y C 2.074 177.356 175.900 -1.029 0.000 1.155 36 Y CA 0.647 58.256 58.100 -0.819 0.000 1.203 36 Y CB -0.913 37.130 38.460 -0.695 0.000 0.980 36 Y HN 0.354 nan 8.280 nan 0.000 0.530 37 Y N -1.157 118.814 120.300 -0.548 0.000 2.293 37 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 37 Y C 2.509 178.251 175.900 -0.263 0.000 1.137 37 Y CA 0.750 58.563 58.100 -0.478 0.000 1.202 37 Y CB -0.617 37.669 38.460 -0.289 0.000 0.990 37 Y HN 0.093 nan 8.280 nan 0.000 0.537 38 A N 0.052 122.776 122.820 -0.160 0.000 1.902 38 A HA -0.148 4.172 4.320 0.000 0.000 0.217 38 A C 1.829 179.465 177.584 0.086 0.000 1.181 38 A CA 1.438 53.424 52.037 -0.085 0.000 0.623 38 A CB -1.020 17.876 19.000 -0.174 0.000 0.818 38 A HN 0.389 nan 8.150 nan 0.000 0.443 39 F N -0.817 119.122 119.950 -0.019 0.000 2.171 39 F HA -0.068 4.459 4.527 0.000 0.000 0.300 39 F C 2.098 178.035 175.800 0.229 0.000 1.090 39 F CA 0.070 58.103 58.000 0.054 0.000 1.293 39 F CB -1.381 37.615 39.000 -0.006 0.000 1.013 39 F HN 0.191 nan 8.300 nan 0.000 0.486 40 F N 0.996 121.064 119.950 0.197 0.000 2.069 40 F HA -0.213 4.314 4.527 0.000 0.000 0.298 40 F C 2.340 178.235 175.800 0.159 0.000 1.113 40 F CA 1.327 59.431 58.000 0.174 0.000 1.214 40 F CB -1.384 37.706 39.000 0.149 0.000 0.978 40 F HN -0.006 nan 8.300 nan 0.000 0.474 41 D N -0.735 119.803 120.400 0.230 0.000 2.117 41 D HA -0.122 4.518 4.640 0.000 0.000 0.197 41 D C 2.294 178.702 176.300 0.179 0.000 0.987 41 D CA 1.768 55.839 54.000 0.118 0.000 0.829 41 D CB -0.673 40.132 40.800 0.009 0.000 0.961 41 D HN 0.183 nan 8.370 nan 0.000 0.460 42 T N 0.338 115.008 114.554 0.194 0.000 2.777 42 T HA -0.064 4.286 4.350 0.000 0.000 0.266 42 T C 1.970 176.776 174.700 0.177 0.000 1.040 42 T CA 1.301 63.508 62.100 0.179 0.000 1.141 42 T CB -0.243 68.743 68.868 0.197 0.000 0.868 42 T HN 0.176 nan 8.240 nan 0.000 0.444 43 A N 1.085 124.019 122.820 0.190 0.000 1.858 43 A HA -0.068 4.252 4.320 0.000 0.000 0.216 43 A C 2.575 180.248 177.584 0.148 0.000 1.190 43 A CA 1.557 53.689 52.037 0.158 0.000 0.617 43 A CB -1.070 18.006 19.000 0.127 0.000 0.827 43 A HN 0.344 nan 8.150 nan 0.000 0.443 44 V N 1.021 120.993 119.914 0.097 0.000 2.261 44 V HA -0.239 3.882 4.120 0.000 0.000 0.246 44 V C 2.141 178.330 176.094 0.158 0.000 1.047 44 V CA 2.141 64.440 62.300 -0.002 0.000 1.015 44 V CB -0.986 30.671 31.823 -0.276 0.000 0.642 44 V HN 0.558 nan 8.190 nan 0.000 0.446 45 N N -0.104 118.714 118.700 0.197 0.000 2.396 45 N HA -0.094 4.647 4.740 0.000 0.000 0.180 45 N C 1.819 177.427 175.510 0.163 0.000 1.028 45 N CA 1.466 54.639 53.050 0.206 0.000 0.893 45 N CB -0.453 38.154 38.487 0.199 0.000 0.967 45 N HN 0.483 nan 8.380 nan 0.000 0.440 46 T N 0.428 115.083 114.554 0.169 0.000 2.674 46 T HA -0.162 4.188 4.350 0.000 0.000 0.265 46 T C 1.693 176.489 174.700 0.161 0.000 1.039 46 T CA 0.947 63.141 62.100 0.156 0.000 1.150 46 T CB -0.555 68.414 68.868 0.168 0.000 0.864 46 T HN 0.243 nan 8.240 nan 0.000 0.427 47 Y N 1.918 122.261 120.300 0.072 0.000 2.081 47 Y HA -0.160 4.390 4.550 0.000 0.000 0.280 47 Y C 2.110 178.012 175.900 0.005 0.000 1.163 47 Y CA 1.257 59.351 58.100 -0.010 0.000 1.135 47 Y CB -0.589 37.787 38.460 -0.139 0.000 0.970 47 Y HN 0.115 nan 8.280 nan 0.000 0.498 48 L N -0.475 120.795 121.223 0.078 0.000 2.046 48 L HA -0.258 4.082 4.340 0.000 0.000 0.208 48 L C 2.583 179.427 176.870 -0.043 0.000 1.077 48 L CA 1.590 56.442 54.840 0.021 0.000 0.747 48 L CB -0.627 41.545 42.059 0.188 0.000 0.896 48 L HN 0.344 nan 8.230 nan 0.000 0.432 49 I N -0.061 120.513 120.570 0.007 0.000 2.286 49 I HA -0.286 3.884 4.170 0.000 0.000 0.248 49 I C 2.188 178.280 176.117 -0.041 0.000 1.115 49 I CA 1.530 62.830 61.300 -0.000 0.000 1.392 49 I CB 0.089 38.112 38.000 0.039 0.000 1.065 49 I HN 0.353 nan 8.210 nan 0.000 0.418 50 E N -0.292 119.865 120.200 -0.071 0.000 2.371 50 E HA -0.041 4.309 4.350 0.000 0.000 0.194 50 E C 1.400 177.901 176.600 -0.165 0.000 1.012 50 E CA 0.329 56.679 56.400 -0.084 0.000 0.860 50 E CB 0.380 30.059 29.700 -0.035 0.000 0.811 50 E HN 0.278 nan 8.360 nan 0.000 0.502 51 R N -1.010 119.311 120.500 -0.299 0.000 2.544 51 R HA 0.141 4.481 4.340 0.000 0.000 0.303 51 R C 1.445 177.568 176.300 -0.295 0.000 0.939 51 R CA 0.373 56.247 56.100 -0.376 0.000 1.102 51 R CB 0.981 30.819 30.300 -0.770 0.000 1.440 51 R HN 0.122 nan 8.270 nan 0.000 0.532 52 G N 0.307 108.975 108.800 -0.221 0.000 2.939 52 G HA2 0.348 4.308 3.960 0.000 0.000 0.210 52 G HA3 0.348 4.308 3.960 0.000 0.000 0.210 52 G C 0.513 175.352 174.900 -0.101 0.000 1.160 52 G CA 0.534 45.547 45.100 -0.144 0.000 0.770 52 G HN 0.464 nan 8.290 nan 0.000 0.543 53 G N -2.829 105.919 108.800 -0.087 0.000 2.555 53 G HA2 0.283 4.243 3.960 0.000 0.000 0.686 53 G HA3 0.283 4.243 3.960 0.000 0.000 0.686 53 G C 0.839 175.712 174.900 -0.046 0.000 1.275 53 G CA -0.453 44.609 45.100 -0.064 0.000 0.871 53 G HN 1.153 nan 8.290 nan 0.000 0.603 54 L N -0.735 120.466 121.223 -0.035 0.000 2.131 54 L HA 0.080 4.420 4.340 0.000 0.000 0.210 54 L C 2.540 179.399 176.870 -0.019 0.000 1.092 54 L CA 3.126 57.952 54.840 -0.023 0.000 0.759 54 L CB -1.406 40.641 42.059 -0.018 0.000 0.903 54 L HN 0.795 nan 8.230 nan 0.000 0.435 55 D N -0.035 120.350 120.400 -0.026 0.000 2.123 55 D HA -0.162 4.478 4.640 0.000 0.000 0.196 55 D C 2.236 178.528 176.300 -0.013 0.000 0.992 55 D CA 1.495 55.483 54.000 -0.021 0.000 0.833 55 D CB 0.063 40.843 40.800 -0.034 0.000 0.954 55 D HN 0.500 nan 8.370 nan 0.000 0.455 56 I N 1.083 121.639 120.570 -0.023 0.000 2.133 56 I HA -0.225 3.945 4.170 0.000 0.000 0.238 56 I C 2.454 178.576 176.117 0.010 0.000 1.074 56 I CA 1.223 62.523 61.300 -0.000 0.000 1.342 56 I CB -1.051 36.944 38.000 -0.008 0.000 1.053 56 I HN 0.058 nan 8.210 nan 0.000 0.404 57 Q N 0.121 119.919 119.800 -0.003 0.000 2.135 57 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 57 Q C 2.096 178.100 176.000 0.008 0.000 0.981 57 Q CA 1.713 57.517 55.803 0.002 0.000 0.856 57 Q CB -0.429 28.304 28.738 -0.009 0.000 0.902 57 Q HN 0.623 nan 8.270 nan 0.000 0.425 58 G N -1.308 107.495 108.800 0.005 0.000 2.712 58 G HA2 0.185 4.145 3.960 0.000 0.000 0.212 58 G HA3 0.185 4.145 3.960 0.000 0.000 0.212 58 G C 0.870 175.777 174.900 0.012 0.000 1.142 58 G CA 0.332 45.437 45.100 0.007 0.000 0.789 58 G HN 0.498 nan 8.290 nan 0.000 0.535 59 G N -1.462 107.349 108.800 0.017 0.000 2.143 59 G HA2 -0.118 3.842 3.960 0.000 0.000 0.249 59 G HA3 -0.118 3.842 3.960 0.000 0.000 0.249 59 G C 0.824 175.738 174.900 0.022 0.000 0.981 59 G CA 1.363 46.477 45.100 0.022 0.000 0.665 59 G HN 0.908 nan 8.290 nan 0.000 0.528 60 E N -0.966 119.245 120.200 0.018 0.000 2.152 60 E HA 0.456 4.806 4.350 0.000 0.000 0.192 60 E C 1.244 177.861 176.600 0.028 0.000 0.983 60 E CA 1.458 57.869 56.400 0.019 0.000 0.818 60 E CB 0.171 29.878 29.700 0.011 0.000 0.758 60 E HN 1.124 nan 8.360 nan 0.000 0.467 61 V N 1.585 121.519 119.914 0.034 0.000 2.417 61 V HA 0.538 4.658 4.120 0.000 0.000 0.291 61 V C 0.023 176.171 176.094 0.091 0.000 1.024 61 V CA -0.505 61.831 62.300 0.060 0.000 0.861 61 V CB 1.245 33.090 31.823 0.036 0.000 0.985 61 V HN 0.593 nan 8.190 nan 0.000 0.436 62 I N 1.537 122.178 120.570 0.119 0.000 2.785 62 I HA 0.970 5.140 4.170 0.000 0.000 0.302 62 I C 0.180 176.368 176.117 0.119 0.000 1.069 62 I CA -0.784 60.580 61.300 0.107 0.000 1.045 62 I CB 2.475 40.499 38.000 0.040 0.000 1.236 62 I HN 0.632 nan 8.210 nan 0.000 0.429 63 G N 5.279 114.040 108.800 -0.065 0.000 2.335 63 G HA2 0.629 4.589 3.960 0.000 0.000 0.316 63 G HA3 0.629 4.589 3.960 0.000 0.000 0.316 63 G C -0.978 173.643 174.900 -0.465 0.000 1.129 63 G CA -0.665 44.066 45.100 -0.615 0.000 0.899 63 G HN 0.577 nan 8.290 nan 0.000 0.448 64 L N 2.233 123.312 121.223 -0.240 0.000 2.329 64 L HA 0.400 4.740 4.340 0.000 0.000 0.279 64 L C -0.091 176.885 176.870 0.177 0.000 1.014 64 L CA -1.173 53.664 54.840 -0.005 0.000 0.814 64 L CB 2.332 44.385 42.059 -0.011 0.000 1.257 64 L HN 0.156 nan 8.230 nan 0.000 0.424 65 V N 3.607 123.664 119.914 0.239 0.000 2.488 65 V HA 0.049 4.169 4.120 0.000 0.000 0.277 65 V C 0.846 177.015 176.094 0.125 0.000 1.046 65 V CA -0.104 62.348 62.300 0.254 0.000 0.986 65 V CB 1.455 33.341 31.823 0.104 0.000 0.989 65 V HN 0.693 nan 8.190 nan 0.000 0.475 66 V N 1.718 121.707 119.914 0.126 0.000 3.645 66 V HA 0.442 4.562 4.120 0.000 0.000 0.275 66 V C 0.515 176.645 176.094 0.061 0.000 1.356 66 V CA 0.704 63.044 62.300 0.066 0.000 1.051 66 V CB 0.342 32.191 31.823 0.044 0.000 0.828 66 V HN 0.847 nan 8.190 nan 0.000 0.441 67 S N 0.363 116.123 115.700 0.100 0.000 2.547 67 S HA 0.820 5.290 4.470 0.000 0.000 0.270 67 S C -0.711 173.992 174.600 0.173 0.000 1.150 67 S CA 0.264 58.521 58.200 0.095 0.000 0.850 67 S CB 1.919 65.166 63.200 0.079 0.000 1.118 67 S HN 1.653 nan 8.310 nan 0.000 0.461 68 S N 0.477 116.269 115.700 0.153 0.000 2.565 68 S HA 0.946 5.416 4.470 0.000 0.000 0.269 68 S C -0.892 173.875 174.600 0.279 0.000 1.153 68 S CA -0.324 58.041 58.200 0.276 0.000 0.835 68 S CB 1.120 64.444 63.200 0.206 0.000 1.122 68 S HN 2.162 nan 8.310 nan 0.000 0.462 69 S N -0.743 115.217 115.700 0.434 0.000 2.611 69 S HA 0.831 5.301 4.470 0.000 0.000 0.268 69 S C -1.332 173.466 174.600 0.331 0.000 1.156 69 S CA -0.909 57.509 58.200 0.363 0.000 0.817 69 S CB 1.157 64.472 63.200 0.190 0.000 1.122 69 S HN 1.742 nan 8.310 nan 0.000 0.466 70 C N 0.930 120.307 119.300 0.129 0.000 2.931 70 C HA 0.698 5.158 4.460 0.000 0.000 0.370 70 C C -1.933 172.833 174.990 -0.374 0.000 1.071 70 C CA -0.242 58.636 59.018 -0.233 0.000 1.266 70 C CB 0.621 27.921 27.740 -0.733 0.000 1.691 70 C HN 1.034 nan 8.230 nan 0.000 0.511 71 D N 2.565 122.640 120.400 -0.542 0.000 2.256 71 D HA 0.570 5.210 4.640 0.000 0.000 0.246 71 D C -1.417 174.163 176.300 -1.201 0.000 1.042 71 D CA 0.055 53.674 54.000 -0.634 0.000 0.841 71 D CB 1.051 41.599 40.800 -0.419 0.000 1.223 71 D HN 0.503 nan 8.370 nan 0.000 0.470 72 Y N 1.934 121.757 120.300 -0.794 0.000 2.334 72 Y HA 0.331 4.881 4.550 0.000 0.000 0.336 72 Y C 0.193 175.722 175.900 -0.619 0.000 0.960 72 Y CA -0.708 56.947 58.100 -0.743 0.000 1.164 72 Y CB 0.667 38.807 38.460 -0.534 0.000 1.155 72 Y HN 0.474 nan 8.280 nan 0.000 0.478 73 F N 0.733 120.683 119.950 0.001 0.000 2.553 73 F HA 0.566 5.093 4.527 0.000 0.000 0.282 73 F C 0.977 176.777 175.800 -0.000 0.000 1.089 73 F CA 0.024 58.023 58.000 -0.002 0.000 1.411 73 F CB 0.521 39.511 39.000 -0.017 0.000 1.125 73 F HN 0.456 nan 8.300 nan 0.000 0.610 74 A N 0.564 123.474 122.820 0.150 0.000 2.547 74 A HA 0.632 4.952 4.320 0.000 0.000 0.297 74 A C -2.806 174.802 177.584 0.039 0.000 1.056 74 A CA -1.403 50.680 52.037 0.077 0.000 0.688 74 A CB 0.667 19.724 19.000 0.095 0.000 1.282 74 A HN -0.150 nan 8.150 nan 0.000 0.400 75 P HA 0.487 nan 4.420 nan 0.000 0.278 75 P C -0.246 177.036 177.300 -0.030 0.000 1.238 75 P CA -0.119 62.881 63.100 -0.167 0.000 0.794 75 P CB 1.248 32.517 31.700 -0.719 0.000 0.955 76 V N -1.424 118.558 119.914 0.114 0.000 3.019 76 V HA 0.986 5.106 4.120 0.000 0.000 0.317 76 V C -0.590 175.634 176.094 0.216 0.000 1.094 76 V CA -1.357 61.028 62.300 0.142 0.000 1.000 76 V CB 1.438 33.340 31.823 0.131 0.000 1.060 76 V HN 0.791 nan 8.190 nan 0.000 0.443 77 A N 1.991 124.927 122.820 0.193 0.000 2.486 77 A HA 0.765 5.085 4.320 0.000 0.000 0.300 77 A C -0.950 176.728 177.584 0.157 0.000 1.048 77 A CA -0.636 51.527 52.037 0.211 0.000 0.696 77 A CB 1.397 20.541 19.000 0.239 0.000 1.278 77 A HN 1.490 nan 8.150 nan 0.000 0.405 78 F N 4.213 124.192 119.950 0.047 0.000 2.607 78 F HA 0.401 4.928 4.527 0.000 0.000 0.374 78 F C -1.398 174.455 175.800 0.089 0.000 1.104 78 F CA -0.758 57.282 58.000 0.067 0.000 1.296 78 F CB 0.980 40.014 39.000 0.057 0.000 1.085 78 F HN 0.344 nan 8.300 nan 0.000 0.584 79 P HA 0.066 nan 4.420 nan 0.000 0.259 79 P C -0.872 176.222 177.300 -0.343 0.000 1.530 79 P CA 0.003 62.483 63.100 -1.033 0.000 1.022 79 P CB 0.166 31.215 31.700 -1.085 0.000 1.514 80 Q N 0.950 120.657 119.800 -0.156 0.000 2.349 80 Q HA 0.043 4.383 4.340 0.000 0.000 0.287 80 Q C 0.395 176.358 176.000 -0.062 0.000 1.044 80 Q CA 0.502 56.262 55.803 -0.071 0.000 0.918 80 Q CB 0.783 29.516 28.738 -0.009 0.000 1.242 80 Q HN 0.145 nan 8.270 nan 0.000 0.405 81 R N 2.341 122.807 120.500 -0.057 0.000 2.297 81 R HA 0.379 4.719 4.340 0.000 0.000 0.308 81 R C -0.675 175.588 176.300 -0.061 0.000 1.029 81 R CA -0.441 55.623 56.100 -0.060 0.000 0.929 81 R CB 0.462 30.733 30.300 -0.048 0.000 1.046 81 R HN 0.578 nan 8.270 nan 0.000 0.461 82 I N -0.447 120.054 120.570 -0.114 0.000 2.797 82 I HA 0.549 4.719 4.170 0.000 0.000 0.307 82 I C -0.783 175.286 176.117 -0.080 0.000 1.033 82 I CA -0.367 60.867 61.300 -0.111 0.000 1.071 82 I CB 2.154 40.027 38.000 -0.211 0.000 1.255 82 I HN 0.642 nan 8.210 nan 0.000 0.445 86 L N 1.440 122.421 121.223 -0.403 0.000 2.431 86 L HA 1.014 5.354 4.340 0.000 0.000 0.266 86 L C -0.203 176.693 176.870 0.042 0.000 0.978 86 L CA -0.863 53.922 54.840 -0.091 0.000 0.822 86 L CB 1.955 43.948 42.059 -0.110 0.000 1.310 86 L HN 0.962 nan 8.230 nan 0.000 0.409 87 R N 2.904 123.458 120.500 0.089 0.000 2.799 87 R HA 0.843 5.183 4.340 0.000 0.000 0.270 87 R C -1.889 174.407 176.300 -0.007 0.000 1.010 87 R CA -1.033 55.064 56.100 -0.004 0.000 0.916 87 R CB 1.671 31.928 30.300 -0.072 0.000 1.228 87 R HN 0.322 nan 8.270 nan 0.000 0.469 88 V N 1.880 121.773 119.914 -0.036 0.000 2.370 88 V HA 0.468 4.588 4.120 0.000 0.000 0.279 88 V C 0.645 176.688 176.094 -0.086 0.000 1.029 88 V CA 0.127 62.389 62.300 -0.063 0.000 0.870 88 V CB 0.922 32.712 31.823 -0.055 0.000 0.984 88 V HN 1.026 nan 8.190 nan 0.000 0.451 89 A N 5.773 128.528 122.820 -0.109 0.000 2.353 89 A HA 0.530 4.850 4.320 0.000 0.000 0.218 89 A C 1.448 178.979 177.584 -0.089 0.000 1.760 89 A CA 0.876 52.857 52.037 -0.093 0.000 0.638 89 A CB -0.349 18.599 19.000 -0.087 0.000 1.280 89 A HN 0.866 nan 8.150 nan 0.000 0.511 90 R N -0.661 119.781 120.500 -0.097 0.000 2.410 90 R HA 0.621 4.961 4.340 0.000 0.000 0.288 90 R C -0.926 175.318 176.300 -0.094 0.000 1.051 90 R CA -0.109 55.943 56.100 -0.080 0.000 1.021 90 R CB -0.083 30.180 30.300 -0.063 0.000 1.032 90 R HN 0.863 nan 8.270 nan 0.000 0.481 91 L N 2.407 123.594 121.223 -0.060 0.000 2.388 91 L HA 0.685 5.025 4.340 0.000 0.000 0.267 91 L C 0.504 177.364 176.870 -0.017 0.000 0.995 91 L CA -0.514 54.301 54.840 -0.041 0.000 0.864 91 L CB 1.525 43.565 42.059 -0.032 0.000 1.216 91 L HN 0.891 nan 8.230 nan 0.000 0.430 92 G N 1.922 110.721 108.800 -0.001 0.000 2.583 92 G HA2 0.363 4.323 3.960 0.000 0.000 0.280 92 G HA3 0.363 4.323 3.960 0.000 0.000 0.280 92 G C 0.692 175.610 174.900 0.029 0.000 1.376 92 G CA 0.083 45.190 45.100 0.011 0.000 1.043 92 G HN 0.671 nan 8.290 nan 0.000 0.538 93 N N -1.133 117.586 118.700 0.031 0.000 2.142 93 N HA -0.044 4.696 4.740 0.000 0.000 0.186 93 N C 1.931 177.480 175.510 0.065 0.000 1.023 93 N CA 2.321 55.392 53.050 0.035 0.000 0.852 93 N CB -0.292 38.211 38.487 0.027 0.000 0.998 93 N HN 0.807 nan 8.380 nan 0.000 0.424 94 S N -1.715 114.042 115.700 0.095 0.000 2.900 94 S HA 0.387 4.857 4.470 0.000 0.000 0.253 94 S C 0.144 174.897 174.600 0.254 0.000 1.029 94 S CA 0.278 58.581 58.200 0.171 0.000 1.096 94 S CB -0.472 62.807 63.200 0.130 0.000 1.067 94 S HN 0.910 nan 8.310 nan 0.000 0.610 95 S N 0.054 115.863 115.700 0.181 0.000 2.627 95 S HA 0.864 5.334 4.470 0.000 0.000 0.283 95 S C -1.188 173.460 174.600 0.080 0.000 1.127 95 S CA -0.724 57.538 58.200 0.103 0.000 0.863 95 S CB 1.965 65.172 63.200 0.012 0.000 1.121 95 S HN 0.731 nan 8.310 nan 0.000 0.479 96 V N 1.043 120.929 119.914 -0.047 0.000 2.932 96 V HA 0.638 4.758 4.120 0.000 0.000 0.307 96 V C -1.678 174.135 176.094 -0.468 0.000 1.147 96 V CA -0.434 61.739 62.300 -0.211 0.000 0.951 96 V CB 2.074 33.787 31.823 -0.184 0.000 1.031 96 V HN 1.151 nan 8.190 nan 0.000 0.426 97 Q N 4.465 124.004 119.800 -0.434 0.000 2.333 97 Q HA 0.537 4.877 4.340 0.000 0.000 0.265 97 Q C -1.954 173.750 176.000 -0.493 0.000 0.989 97 Q CA -0.496 55.055 55.803 -0.420 0.000 0.842 97 Q CB 1.428 30.049 28.738 -0.196 0.000 1.262 97 Q HN 0.750 nan 8.270 nan 0.000 0.451 98 Y N 1.693 121.769 120.300 -0.373 0.000 2.334 98 Y HA 0.349 4.900 4.550 0.000 0.000 0.328 98 Y C 0.232 175.962 175.900 -0.284 0.000 1.130 98 Y CA -0.713 57.154 58.100 -0.387 0.000 1.163 98 Y CB 1.295 39.342 38.460 -0.688 0.000 1.207 98 Y HN 0.460 nan 8.280 nan 0.000 0.471 99 E N 3.866 124.057 120.200 -0.015 0.000 2.176 99 E HA 0.486 4.836 4.350 0.000 0.000 0.267 99 E C -1.378 175.255 176.600 0.056 0.000 0.893 99 E CA -0.560 55.848 56.400 0.012 0.000 0.761 99 E CB 2.340 32.069 29.700 0.048 0.000 1.133 99 E HN 0.534 nan 8.360 nan 0.000 0.409 100 L N 1.029 122.156 121.223 -0.160 0.000 2.333 100 L HA 0.853 5.193 4.340 0.000 0.000 0.263 100 L C -0.542 176.078 176.870 -0.417 0.000 1.014 100 L CA -0.851 53.761 54.840 -0.379 0.000 0.820 100 L CB 2.006 43.615 42.059 -0.750 0.000 1.352 100 L HN 0.565 nan 8.230 nan 0.000 0.421 101 A N 1.571 124.045 122.820 -0.576 0.000 2.547 101 A HA 0.709 5.030 4.320 0.000 0.000 0.297 101 A C -1.785 175.521 177.584 -0.464 0.000 1.056 101 A CA -0.405 51.297 52.037 -0.559 0.000 0.688 101 A CB 1.466 19.943 19.000 -0.872 0.000 1.282 101 A HN 0.681 nan 8.150 nan 0.000 0.400 102 L N 2.033 123.057 121.223 -0.331 0.000 2.289 102 L HA 0.849 5.189 4.340 0.000 0.000 0.285 102 L C -1.627 175.023 176.870 -0.367 0.000 1.049 102 L CA -0.480 54.269 54.840 -0.153 0.000 0.804 102 L CB 0.541 42.660 42.059 0.101 0.000 1.195 102 L HN 0.650 nan 8.230 nan 0.000 0.428 103 F N 4.129 124.113 119.950 0.057 0.000 2.546 103 F HA 0.496 5.023 4.527 0.000 0.000 0.320 103 F C -0.203 175.616 175.800 0.032 0.000 1.076 103 F CA -0.700 57.336 58.000 0.060 0.000 0.928 103 F CB 1.694 40.735 39.000 0.067 0.000 1.189 103 F HN 0.228 nan 8.300 nan 0.000 0.465 104 L N 1.403 122.752 121.223 0.209 0.000 2.418 104 L HA 0.275 4.616 4.340 0.000 0.000 0.265 104 L C 0.261 177.187 176.870 0.093 0.000 1.143 104 L CA -0.628 54.280 54.840 0.114 0.000 0.809 104 L CB 0.634 42.744 42.059 0.086 0.000 1.124 104 L HN 0.586 nan 8.230 nan 0.000 0.456 105 E N 1.070 121.294 120.200 0.039 0.000 2.415 105 E HA 0.126 4.476 4.350 0.000 0.000 0.263 105 E C 0.795 177.392 176.600 -0.005 0.000 0.995 105 E CA 0.922 57.325 56.400 0.005 0.000 0.915 105 E CB 0.455 30.148 29.700 -0.013 0.000 0.951 105 E HN 0.849 nan 8.360 nan 0.000 0.449 106 G N 3.066 111.843 108.800 -0.038 0.000 2.234 106 G HA2 -0.285 3.675 3.960 0.000 0.000 0.235 106 G HA3 -0.285 3.675 3.960 0.000 0.000 0.235 106 G C 0.206 175.080 174.900 -0.043 0.000 0.997 106 G CA -0.200 44.873 45.100 -0.046 0.000 0.623 106 G HN 0.506 nan 8.290 nan 0.000 0.514 107 Q N -0.655 119.138 119.800 -0.011 0.000 2.266 107 Q HA 0.682 5.022 4.340 0.000 0.000 0.261 107 Q C 1.098 177.110 176.000 0.021 0.000 0.985 107 Q CA -0.795 55.029 55.803 0.035 0.000 0.873 107 Q CB 1.657 30.456 28.738 0.103 0.000 1.306 107 Q HN 0.263 nan 8.270 nan 0.000 0.447 108 R N 1.020 121.543 120.500 0.039 0.000 2.140 108 R HA 0.042 4.382 4.340 0.000 0.000 0.213 108 R C -0.210 176.250 176.300 0.266 0.000 1.059 108 R CA 0.641 56.764 56.100 0.038 0.000 1.000 108 R CB 0.606 30.912 30.300 0.011 0.000 0.910 108 R HN 0.597 nan 8.270 nan 0.000 0.455 109 E N 0.632 120.996 120.200 0.274 0.000 2.259 109 E HA 0.244 4.594 4.350 0.000 0.000 0.281 109 E C -1.039 175.727 176.600 0.277 0.000 1.027 109 E CA -0.424 56.129 56.400 0.254 0.000 0.838 109 E CB 1.686 31.446 29.700 0.099 0.000 1.066 109 E HN 0.269 nan 8.360 nan 0.000 0.401 110 A N 2.343 125.207 122.820 0.072 0.000 2.425 110 A HA 0.031 4.351 4.320 0.000 0.000 0.249 110 A C 0.958 178.559 177.584 0.028 0.000 1.084 110 A CA -0.458 51.378 52.037 -0.335 0.000 0.781 110 A CB 0.384 19.043 19.000 -0.568 0.000 1.019 110 A HN 0.913 nan 8.150 nan 0.000 0.490 111 C N 1.222 120.536 119.300 0.022 0.000 2.464 111 C HA 0.462 4.922 4.460 0.000 0.000 0.278 111 C C 1.401 176.498 174.990 0.178 0.000 1.375 111 C CA 1.161 60.274 59.018 0.158 0.000 1.761 111 C CB -1.340 26.484 27.740 0.141 0.000 1.944 111 C HN 1.049 nan 8.230 nan 0.000 0.509 112 A N -0.949 121.916 122.820 0.074 0.000 2.605 112 A HA 0.763 5.083 4.320 0.000 0.000 0.294 112 A C -1.527 175.999 177.584 -0.098 0.000 1.062 112 A CA 0.316 52.215 52.037 -0.229 0.000 0.682 112 A CB 0.514 19.404 19.000 -0.183 0.000 1.278 112 A HN 0.788 nan 8.150 nan 0.000 0.410 113 A N 0.179 122.899 122.820 -0.168 0.000 2.540 113 A HA 0.941 5.261 4.320 0.000 0.000 0.297 113 A C -0.084 177.499 177.584 -0.003 0.000 1.056 113 A CA 0.278 52.316 52.037 0.003 0.000 0.700 113 A CB 1.164 20.288 19.000 0.206 0.000 1.280 113 A HN 2.578 nan 8.150 nan 0.000 0.398 114 G N 0.355 109.152 108.800 -0.005 0.000 2.753 114 G HA2 0.914 4.874 3.960 0.000 0.000 0.303 114 G HA3 0.914 4.874 3.960 0.000 0.000 0.303 114 G C -0.762 174.080 174.900 -0.096 0.000 1.242 114 G CA 0.307 45.434 45.100 0.045 0.000 0.810 114 G HN 1.993 nan 8.290 nan 0.000 0.515 115 R N -1.894 118.645 120.500 0.065 0.000 2.716 115 R HA 0.854 5.194 4.340 0.000 0.000 0.271 115 R C -1.325 175.172 176.300 0.328 0.000 1.028 115 R CA -0.436 55.704 56.100 0.067 0.000 0.883 115 R CB 0.416 30.740 30.300 0.040 0.000 1.250 115 R HN 2.148 nan 8.270 nan 0.000 0.465 116 F N -2.216 117.793 119.950 0.098 0.000 2.741 116 F HA 0.857 5.384 4.527 0.000 0.000 0.311 116 F C -1.826 174.016 175.800 0.071 0.000 1.149 116 F CA -1.375 56.695 58.000 0.117 0.000 0.930 116 F CB 1.133 40.231 39.000 0.164 0.000 1.312 116 F HN 0.526 nan 8.300 nan 0.000 0.450 117 V N 1.515 121.541 119.914 0.188 0.000 2.459 117 V HA 0.398 4.518 4.120 0.000 0.000 0.295 117 V C -0.700 175.476 176.094 0.136 0.000 1.029 117 V CA -0.501 61.793 62.300 -0.010 0.000 0.874 117 V CB 1.343 33.164 31.823 -0.002 0.000 0.985 117 V HN 0.874 nan 8.190 nan 0.000 0.438 118 H N 2.108 121.150 119.070 -0.046 0.000 2.473 118 H HA 0.573 5.129 4.556 0.000 0.000 0.327 118 H C -0.587 174.501 175.328 -0.401 0.000 1.105 118 H CA -0.742 55.192 56.048 -0.191 0.000 1.280 118 H CB 1.928 31.433 29.762 -0.427 0.000 1.450 118 H HN 0.457 nan 8.280 nan 0.000 0.492 119 V N 5.102 124.898 119.914 -0.196 0.000 2.427 119 V HA 0.141 4.261 4.120 0.000 0.000 0.286 119 V C -0.372 175.493 176.094 -0.381 0.000 1.034 119 V CA -0.496 61.672 62.300 -0.220 0.000 0.893 119 V CB 0.562 32.351 31.823 -0.057 0.000 0.982 119 V HN 0.536 nan 8.190 nan 0.000 0.452 120 F N 3.667 123.643 119.950 0.044 0.000 2.394 120 F HA 0.694 5.221 4.527 0.000 0.000 0.340 120 F C 0.225 176.031 175.800 0.011 0.000 1.105 120 F CA -0.432 57.576 58.000 0.014 0.000 1.124 120 F CB 1.602 40.612 39.000 0.016 0.000 1.145 120 F HN 0.199 nan 8.300 nan 0.000 0.505 121 V N 1.100 121.119 119.914 0.175 0.000 3.012 121 V HA 0.245 4.365 4.120 0.000 0.000 0.307 121 V C -0.983 175.159 176.094 0.079 0.000 1.166 121 V CA -0.904 61.450 62.300 0.091 0.000 0.974 121 V CB 2.533 34.382 31.823 0.044 0.000 1.040 121 V HN 0.660 nan 8.190 nan 0.000 0.428 122 E N 1.792 122.026 120.200 0.056 0.000 2.414 122 E HA 0.099 4.449 4.350 0.000 0.000 0.263 122 E C 1.148 177.769 176.600 0.034 0.000 1.000 122 E CA 0.403 56.828 56.400 0.041 0.000 0.914 122 E CB 1.361 31.079 29.700 0.030 0.000 0.948 122 E HN 0.634 nan 8.360 nan 0.000 0.444 123 R N 2.292 122.810 120.500 0.031 0.000 2.154 123 R HA -0.313 4.027 4.340 0.000 0.000 0.236 123 R C 2.883 179.195 176.300 0.019 0.000 1.121 123 R CA 2.940 59.055 56.100 0.024 0.000 0.915 123 R CB -1.500 28.813 30.300 0.022 0.000 0.856 123 R HN 0.767 nan 8.270 nan 0.000 0.431 124 R N 0.322 120.832 120.500 0.017 0.000 2.103 124 R HA -0.166 4.175 4.340 0.000 0.000 0.234 124 R C 2.678 178.986 176.300 0.013 0.000 1.132 124 R CA 2.898 59.006 56.100 0.014 0.000 0.925 124 R CB -1.967 28.340 30.300 0.012 0.000 0.842 124 R HN 0.862 nan 8.270 nan 0.000 0.430 125 S N -1.855 113.854 115.700 0.015 0.000 2.496 125 S HA 0.348 4.818 4.470 0.000 0.000 0.224 125 S C 1.737 176.346 174.600 0.015 0.000 0.996 125 S CA 1.311 59.520 58.200 0.014 0.000 0.927 125 S CB -0.096 63.113 63.200 0.015 0.000 0.774 125 S HN 1.972 nan 8.310 nan 0.000 0.524 126 S N -0.167 115.544 115.700 0.018 0.000 3.445 126 S HA -0.141 4.329 4.470 0.000 0.000 0.319 126 S C 0.525 175.137 174.600 0.020 0.000 1.209 126 S CA 1.175 59.386 58.200 0.018 0.000 0.934 126 S CB -2.699 60.508 63.200 0.012 0.000 0.999 126 S HN 1.402 nan 8.310 nan 0.000 0.582 127 R N 0.478 120.992 120.500 0.023 0.000 2.298 127 R HA 0.687 5.027 4.340 0.000 0.000 0.310 127 R C -2.229 174.092 176.300 0.035 0.000 1.068 127 R CA -1.261 54.854 56.100 0.025 0.000 0.957 127 R CB -0.730 29.583 30.300 0.022 0.000 1.003 127 R HN 0.405 nan 8.270 nan 0.000 0.454 128 P HA 0.132 nan 4.420 nan 0.000 0.266 128 P C -0.590 176.745 177.300 0.058 0.000 1.195 128 P CA -0.199 62.932 63.100 0.053 0.000 0.768 128 P CB 1.133 32.859 31.700 0.043 0.000 0.838 129 V N 2.588 122.552 119.914 0.083 0.000 2.962 129 V HA 0.705 4.825 4.120 0.000 0.000 0.313 129 V C -0.541 175.599 176.094 0.076 0.000 1.099 129 V CA -1.148 61.192 62.300 0.068 0.000 0.971 129 V CB 1.976 33.837 31.823 0.064 0.000 1.028 129 V HN 0.676 nan 8.190 nan 0.000 0.430 130 A N 6.012 128.859 122.820 0.045 0.000 2.540 130 A HA 0.399 4.719 4.320 0.000 0.000 0.239 130 A C 0.331 177.921 177.584 0.009 0.000 1.061 130 A CA 0.177 52.233 52.037 0.031 0.000 0.758 130 A CB -0.241 18.767 19.000 0.014 0.000 0.991 130 A HN 1.399 nan 8.150 nan 0.000 0.502 131 I N 1.083 121.646 120.570 -0.012 0.000 2.598 131 I HA 0.326 4.496 4.170 0.000 0.000 0.284 131 I C -2.334 173.716 176.117 -0.112 0.000 1.140 131 I CA -1.547 59.682 61.300 -0.119 0.000 1.420 131 I CB 0.190 38.055 38.000 -0.225 0.000 1.387 131 I HN 0.294 nan 8.210 nan 0.000 0.553 132 P HA 0.090 nan 4.420 nan 0.000 0.267 132 P C 0.752 177.996 177.300 -0.094 0.000 1.200 132 P CA 0.313 63.357 63.100 -0.093 0.000 0.772 132 P CB 0.820 32.464 31.700 -0.095 0.000 0.855 133 Q N 2.271 122.035 119.800 -0.061 0.000 2.077 133 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 133 Q C 2.297 178.265 176.000 -0.054 0.000 0.989 133 Q CA 2.845 58.618 55.803 -0.050 0.000 0.853 133 Q CB -2.119 26.599 28.738 -0.034 0.000 0.907 133 Q HN 0.660 nan 8.270 nan 0.000 0.418 134 E N 0.303 120.470 120.200 -0.056 0.000 2.085 134 E HA -0.071 4.279 4.350 0.000 0.000 0.194 134 E C 2.085 178.641 176.600 -0.073 0.000 0.994 134 E CA 1.642 58.008 56.400 -0.057 0.000 0.801 134 E CB -0.761 28.907 29.700 -0.054 0.000 0.743 134 E HN 0.641 nan 8.360 nan 0.000 0.453 135 L N 0.792 121.952 121.223 -0.104 0.000 1.989 135 L HA -0.072 4.268 4.340 0.000 0.000 0.211 135 L C 2.942 179.750 176.870 -0.104 0.000 1.071 135 L CA 3.400 58.156 54.840 -0.140 0.000 0.749 135 L CB -1.108 40.793 42.059 -0.263 0.000 0.890 135 L HN 0.459 nan 8.230 nan 0.000 0.431 136 R N -0.395 120.044 120.500 -0.103 0.000 2.096 136 R HA -0.210 4.130 4.340 0.000 0.000 0.240 136 R C 1.977 178.265 176.300 -0.020 0.000 1.139 136 R CA 2.034 58.097 56.100 -0.062 0.000 0.952 136 R CB -1.988 28.281 30.300 -0.053 0.000 0.854 136 R HN 0.581 nan 8.270 nan 0.000 0.436 137 D N 0.243 120.632 120.400 -0.019 0.000 2.104 137 D HA -0.087 4.553 4.640 0.000 0.000 0.194 137 D C 2.231 178.550 176.300 0.032 0.000 0.994 137 D CA 2.031 56.032 54.000 0.001 0.000 0.830 137 D CB -0.539 40.256 40.800 -0.008 0.000 0.959 137 D HN 0.548 nan 8.370 nan 0.000 0.452 138 A N 0.265 123.105 122.820 0.033 0.000 1.969 138 A HA -0.083 4.238 4.320 0.000 0.000 0.218 138 A C 2.379 180.107 177.584 0.240 0.000 1.169 138 A CA 0.819 52.922 52.037 0.110 0.000 0.635 138 A CB -0.546 18.447 19.000 -0.011 0.000 0.810 138 A HN 0.206 nan 8.150 nan 0.000 0.445 139 L N -1.142 120.168 121.223 0.146 0.000 2.068 139 L HA -0.079 4.261 4.340 0.000 0.000 0.204 139 L C 3.077 179.983 176.870 0.061 0.000 1.076 139 L CA 0.911 55.829 54.840 0.130 0.000 0.753 139 L CB -0.639 41.475 42.059 0.092 0.000 0.910 139 L HN 0.400 nan 8.230 nan 0.000 0.439 140 A N 0.429 123.271 122.820 0.038 0.000 1.978 140 A HA -0.189 4.131 4.320 0.000 0.000 0.220 140 A C 2.473 180.072 177.584 0.025 0.000 1.170 140 A CA 1.668 53.715 52.037 0.018 0.000 0.636 140 A CB -0.638 18.368 19.000 0.010 0.000 0.810 140 A HN 0.406 nan 8.150 nan 0.000 0.448 141 A N -0.591 122.259 122.820 0.051 0.000 2.131 141 A HA 0.054 4.374 4.320 0.000 0.000 0.220 141 A C 1.742 179.342 177.584 0.027 0.000 1.158 141 A CA 1.299 53.371 52.037 0.057 0.000 0.665 141 A CB -0.461 18.602 19.000 0.106 0.000 0.795 141 A HN 0.502 nan 8.150 nan 0.000 0.460 142 L N -0.798 120.422 121.223 -0.006 0.000 2.667 142 L HA 0.131 4.471 4.340 0.000 0.000 0.232 142 L C 0.742 177.589 176.870 -0.038 0.000 1.138 142 L CA -0.271 54.535 54.840 -0.057 0.000 0.921 142 L CB -0.180 41.782 42.059 -0.161 0.000 1.180 142 L HN 0.435 nan 8.230 nan 0.000 0.487 143 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 143 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 143 Q CA 0.000 55.783 55.803 -0.032 0.000 1.022 143 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481