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 2o5u_1_B DATA FIRST_RESID 5 DATA SEQUENCE PRPLREQYLH FQPISTRWHD NDIYGHVNNV TYYAFFDTAV NTYLIERGGL DATA SEQUENCE DIQGGEVIGL VVSSSCDYFA PVAFPQRIEM GLRVARLGNS SVQYELALFL DATA SEQUENCE EGQREACAAG RFVHVFVERR SSRPVAIPQE LRDALAALQS SAQ 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.084 177.300 -0.360 0.000 1.155 5 P CA 0.000 62.986 63.100 -0.191 0.000 0.800 5 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 6 R N 2.860 123.134 120.500 -0.378 0.000 2.229 6 R HA 0.568 4.910 4.340 0.002 0.000 0.332 6 R C -2.406 173.800 176.300 -0.157 0.000 0.989 6 R CA -1.680 54.110 56.100 -0.516 0.000 0.842 6 R CB 1.082 31.070 30.300 -0.520 0.000 1.119 6 R HN 0.193 nan 8.270 nan 0.000 0.456 7 P HA -0.089 nan 4.420 nan 0.000 0.264 7 P C -0.603 176.894 177.300 0.329 0.000 1.179 7 P CA 0.496 63.715 63.100 0.198 0.000 0.763 7 P CB 0.557 32.465 31.700 0.346 0.000 0.806 8 L N 2.580 124.021 121.223 0.364 0.000 2.334 8 L HA 0.437 4.778 4.340 0.002 0.000 0.270 8 L C 1.998 179.127 176.870 0.432 0.000 1.018 8 L CA -0.879 54.177 54.840 0.360 0.000 0.811 8 L CB 1.183 43.339 42.059 0.160 0.000 1.271 8 L HN 0.346 nan 8.230 nan 0.000 0.443 9 R N 0.989 121.535 120.500 0.077 0.000 2.096 9 R HA -0.177 4.164 4.340 0.002 0.000 0.240 9 R C 1.917 178.339 176.300 0.203 0.000 1.139 9 R CA 2.026 57.982 56.100 -0.240 0.000 0.952 9 R CB -0.021 29.953 30.300 -0.542 0.000 0.854 9 R HN 0.759 nan 8.270 nan 0.000 0.436 10 E N 0.466 120.730 120.200 0.107 0.000 2.472 10 E HA -0.225 4.126 4.350 0.002 0.000 0.200 10 E C 0.824 177.485 176.600 0.102 0.000 1.046 10 E CA 1.104 57.566 56.400 0.103 0.000 0.871 10 E CB -0.038 29.684 29.700 0.037 0.000 0.806 10 E HN 0.548 nan 8.360 nan 0.000 0.533 11 Q N -0.373 119.501 119.800 0.123 0.000 2.403 11 Q HA 0.120 4.461 4.340 0.002 0.000 0.203 11 Q C -0.498 175.277 176.000 -0.376 0.000 0.932 11 Q CA 0.234 55.984 55.803 -0.089 0.000 0.945 11 Q CB 0.154 28.819 28.738 -0.123 0.000 1.045 11 Q HN 0.279 nan 8.270 nan 0.000 0.511 12 Y N -1.359 118.972 120.300 0.052 0.000 2.549 12 Y HA 0.234 4.785 4.550 0.002 0.000 0.339 12 Y C 0.537 176.350 175.900 -0.145 0.000 1.053 12 Y CA -0.809 57.218 58.100 -0.122 0.000 1.105 12 Y CB 1.193 39.457 38.460 -0.326 0.000 1.258 12 Y HN -0.182 nan 8.280 nan 0.000 0.478 13 L N -0.138 121.048 121.223 -0.062 0.000 2.388 13 L HA 0.168 4.509 4.340 0.002 0.000 0.209 13 L C -0.154 176.722 176.870 0.009 0.000 1.061 13 L CA 0.494 55.333 54.840 -0.002 0.000 0.834 13 L CB 0.120 42.174 42.059 -0.009 0.000 1.029 13 L HN 0.613 nan 8.230 nan 0.000 0.473 14 H N -1.172 117.720 119.070 -0.296 0.000 2.637 14 H HA 0.573 5.130 4.556 0.002 0.000 0.363 14 H C -1.515 173.544 175.328 -0.450 0.000 1.131 14 H CA -1.037 54.889 56.048 -0.204 0.000 1.183 14 H CB 1.145 30.769 29.762 -0.230 0.000 1.637 14 H HN -0.202 nan 8.280 nan 0.000 0.531 15 F N 2.341 121.921 119.950 -0.617 0.000 2.520 15 F HA 0.353 4.881 4.527 0.002 0.000 0.322 15 F C -0.242 175.298 175.800 -0.433 0.000 1.103 15 F CA -0.680 57.097 58.000 -0.372 0.000 0.926 15 F CB 2.252 41.122 39.000 -0.217 0.000 1.154 15 F HN 0.420 nan 8.300 nan 0.000 0.453 16 Q N 5.194 124.987 119.800 -0.010 0.000 2.327 16 Q HA 0.364 4.705 4.340 0.002 0.000 0.270 16 Q C -2.728 173.294 176.000 0.037 0.000 1.022 16 Q CA -2.188 53.639 55.803 0.040 0.000 0.773 16 Q CB 2.410 31.222 28.738 0.123 0.000 1.251 16 Q HN 0.217 nan 8.270 nan 0.000 0.457 17 P HA 0.190 nan 4.420 nan 0.000 0.271 17 P C -0.643 176.634 177.300 -0.037 0.000 1.216 17 P CA 0.223 63.313 63.100 -0.017 0.000 0.776 17 P CB 0.905 32.598 31.700 -0.013 0.000 0.881 18 I N 1.601 122.103 120.570 -0.114 0.000 2.499 18 I HA 0.159 4.330 4.170 0.002 0.000 0.288 18 I C 0.551 176.599 176.117 -0.116 0.000 1.048 18 I CA -0.754 60.469 61.300 -0.128 0.000 1.062 18 I CB 2.053 39.887 38.000 -0.276 0.000 1.238 18 I HN 0.295 nan 8.210 nan 0.000 0.426 19 S N 3.333 119.025 115.700 -0.013 0.000 2.565 19 S HA 0.386 4.857 4.470 0.002 0.000 0.276 19 S C 0.200 174.855 174.600 0.092 0.000 1.326 19 S CA -0.633 57.586 58.200 0.032 0.000 1.045 19 S CB 0.958 64.197 63.200 0.066 0.000 0.918 19 S HN 0.680 nan 8.310 nan 0.000 0.505 20 T N 1.357 115.993 114.554 0.136 0.000 2.904 20 T HA 0.538 4.890 4.350 0.002 0.000 0.290 20 T C -0.094 174.871 174.700 0.441 0.000 1.018 20 T CA -0.925 61.341 62.100 0.276 0.000 1.075 20 T CB 0.406 69.442 68.868 0.281 0.000 0.986 20 T HN 0.778 nan 8.240 nan 0.000 0.523 21 R N 0.440 121.147 120.500 0.345 0.000 2.832 21 R HA 0.290 4.631 4.340 0.002 0.000 0.271 21 R C 0.994 177.102 176.300 -0.319 0.000 0.996 21 R CA -1.086 55.095 56.100 0.134 0.000 0.977 21 R CB 1.211 31.569 30.300 0.097 0.000 1.168 21 R HN 0.873 nan 8.270 nan 0.000 0.482 22 W N 2.694 123.459 121.300 -0.891 0.000 2.301 22 W HA -0.288 4.374 4.660 0.003 0.000 0.325 22 W C 1.041 177.286 176.519 -0.457 0.000 1.250 22 W CA 1.900 58.544 57.345 -1.169 0.000 1.261 22 W CB -0.079 28.992 29.460 -0.648 0.000 1.157 22 W HN 0.705 nan 8.180 nan 0.000 0.473 23 H N 0.377 119.286 119.070 -0.268 0.000 2.543 23 H HA -0.058 4.500 4.556 0.002 0.000 0.269 23 H C 1.287 176.486 175.328 -0.215 0.000 1.005 23 H CA 0.292 56.190 56.048 -0.250 0.000 1.146 23 H CB -0.047 29.701 29.762 -0.023 0.000 1.353 23 H HN 0.034 nan 8.280 nan 0.000 0.595 24 D N 0.291 120.615 120.400 -0.126 0.000 2.144 24 D HA -0.118 4.523 4.640 0.002 0.000 0.199 24 D C 0.315 176.553 176.300 -0.103 0.000 0.984 24 D CA 0.736 54.675 54.000 -0.101 0.000 0.834 24 D CB -0.128 40.688 40.800 0.026 0.000 0.955 24 D HN 0.328 nan 8.370 nan 0.000 0.465 25 N N 2.025 120.644 118.700 -0.136 0.000 2.513 25 N HA 0.053 4.794 4.740 0.002 0.000 0.268 25 N C 0.129 175.564 175.510 -0.125 0.000 1.180 25 N CA 0.036 53.017 53.050 -0.115 0.000 0.948 25 N CB 0.961 39.334 38.487 -0.189 0.000 1.083 25 N HN 0.201 nan 8.380 nan 0.000 0.455 26 D N 0.148 120.493 120.400 -0.092 0.000 2.530 26 D HA 0.122 4.763 4.640 0.002 0.000 0.282 26 D C 1.306 177.513 176.300 -0.155 0.000 1.204 26 D CA -0.566 53.365 54.000 -0.114 0.000 1.093 26 D CB 0.239 40.961 40.800 -0.129 0.000 1.154 26 D HN 0.395 nan 8.370 nan 0.000 0.593 27 I N -1.301 119.120 120.570 -0.249 0.000 2.454 27 I HA -0.229 3.942 4.170 0.002 0.000 0.254 27 I C 0.863 176.830 176.117 -0.250 0.000 1.156 27 I CA 1.016 62.139 61.300 -0.295 0.000 1.433 27 I CB -0.028 37.717 38.000 -0.427 0.000 1.082 27 I HN 0.231 nan 8.210 nan 0.000 0.432 28 Y N 0.885 121.120 120.300 -0.108 0.000 2.490 28 Y HA 0.305 4.856 4.550 0.002 0.000 0.281 28 Y C 1.819 177.556 175.900 -0.272 0.000 1.174 28 Y CA 0.052 58.056 58.100 -0.160 0.000 1.295 28 Y CB -0.177 38.193 38.460 -0.150 0.000 1.062 28 Y HN 0.323 nan 8.280 nan 0.000 0.522 29 G N -0.843 107.897 108.800 -0.101 0.000 2.176 29 G HA2 -0.242 3.719 3.960 0.002 0.000 0.232 29 G HA3 -0.242 3.719 3.960 0.002 0.000 0.232 29 G C 0.030 174.917 174.900 -0.021 0.000 0.986 29 G CA -0.027 44.997 45.100 -0.127 0.000 0.643 29 G HN 0.531 nan 8.290 nan 0.000 0.522 30 H N -1.034 118.059 119.070 0.040 0.000 2.651 30 H HA 0.565 5.123 4.556 0.002 0.000 0.353 30 H C 0.207 175.562 175.328 0.045 0.000 1.178 30 H CA -1.213 54.868 56.048 0.054 0.000 1.224 30 H CB 2.104 31.912 29.762 0.076 0.000 1.702 30 H HN 0.083 nan 8.280 nan 0.000 0.550 31 V N 2.498 122.539 119.914 0.213 0.000 2.557 31 V HA -0.159 3.962 4.120 0.002 0.000 0.301 31 V C 0.830 177.015 176.094 0.152 0.000 1.026 31 V CA 0.257 62.628 62.300 0.119 0.000 1.137 31 V CB -0.171 31.681 31.823 0.048 0.000 0.917 31 V HN 0.712 nan 8.190 nan 0.000 0.484 32 N N 5.090 123.810 118.700 0.032 0.000 2.454 32 N HA -0.029 4.713 4.740 0.002 0.000 0.254 32 N C 1.468 177.020 175.510 0.071 0.000 1.228 32 N CA 0.108 53.159 53.050 0.003 0.000 0.900 32 N CB 0.554 38.991 38.487 -0.084 0.000 1.089 32 N HN 0.850 nan 8.380 nan 0.000 0.449 33 N N 3.086 121.738 118.700 -0.081 0.000 2.091 33 N HA -0.182 4.559 4.740 0.002 0.000 0.193 33 N C 1.500 177.079 175.510 0.115 0.000 1.021 33 N CA 1.437 54.354 53.050 -0.222 0.000 0.862 33 N CB -0.656 37.454 38.487 -0.628 0.000 1.018 33 N HN 0.289 nan 8.380 nan 0.000 0.429 34 V N 1.443 121.389 119.914 0.053 0.000 2.392 34 V HA -0.200 3.921 4.120 0.002 0.000 0.249 34 V C 2.420 178.516 176.094 0.004 0.000 1.059 34 V CA 2.216 64.565 62.300 0.082 0.000 1.051 34 V CB -1.159 30.640 31.823 -0.040 0.000 0.658 34 V HN 0.443 nan 8.190 nan 0.000 0.455 35 T N -1.136 113.331 114.554 -0.146 0.000 2.962 35 T HA -0.140 4.211 4.350 0.002 0.000 0.270 35 T C 1.672 175.870 174.700 -0.837 0.000 1.088 35 T CA 1.206 63.006 62.100 -0.500 0.000 1.127 35 T CB -0.333 68.191 68.868 -0.573 0.000 0.883 35 T HN 0.500 nan 8.240 nan 0.000 0.493 36 Y N -0.030 119.900 120.300 -0.617 0.000 2.293 36 Y HA -0.036 4.516 4.550 0.003 0.000 0.291 36 Y C 1.938 177.231 175.900 -1.012 0.000 1.137 36 Y CA 0.499 58.168 58.100 -0.719 0.000 1.202 36 Y CB -0.654 37.472 38.460 -0.557 0.000 0.990 36 Y HN 0.326 nan 8.280 nan 0.000 0.537 37 Y N -1.196 118.779 120.300 -0.541 0.000 2.373 37 Y HA -0.134 4.417 4.550 0.002 0.000 0.293 37 Y C 2.461 178.182 175.900 -0.298 0.000 1.129 37 Y CA 0.644 58.434 58.100 -0.516 0.000 1.226 37 Y CB -0.518 37.760 38.460 -0.304 0.000 1.000 37 Y HN 0.083 nan 8.280 nan 0.000 0.549 38 A N 0.034 122.748 122.820 -0.177 0.000 1.898 38 A HA -0.146 4.175 4.320 0.002 0.000 0.216 38 A C 1.800 179.402 177.584 0.030 0.000 1.181 38 A CA 1.396 53.358 52.037 -0.125 0.000 0.620 38 A CB -1.029 17.839 19.000 -0.220 0.000 0.819 38 A HN 0.382 nan 8.150 nan 0.000 0.442 39 F N -0.702 119.222 119.950 -0.042 0.000 2.134 39 F HA -0.097 4.431 4.527 0.002 0.000 0.299 39 F C 2.112 178.046 175.800 0.224 0.000 1.097 39 F CA 0.306 58.330 58.000 0.040 0.000 1.264 39 F CB -1.298 37.690 39.000 -0.020 0.000 1.001 39 F HN 0.202 nan 8.300 nan 0.000 0.479 40 F N 0.652 120.735 119.950 0.221 0.000 2.102 40 F HA -0.181 4.347 4.527 0.002 0.000 0.298 40 F C 2.380 178.304 175.800 0.206 0.000 1.105 40 F CA 1.164 59.290 58.000 0.210 0.000 1.239 40 F CB -1.478 37.664 39.000 0.237 0.000 0.991 40 F HN -0.009 nan 8.300 nan 0.000 0.474 41 D N -0.524 120.028 120.400 0.253 0.000 2.123 41 D HA -0.135 4.507 4.640 0.002 0.000 0.196 41 D C 2.251 178.651 176.300 0.165 0.000 0.992 41 D CA 1.705 55.756 54.000 0.084 0.000 0.833 41 D CB -0.269 40.523 40.800 -0.014 0.000 0.954 41 D HN 0.143 nan 8.370 nan 0.000 0.455 42 T N -0.426 114.243 114.554 0.191 0.000 2.812 42 T HA -0.004 4.347 4.350 0.002 0.000 0.264 42 T C 1.898 176.710 174.700 0.186 0.000 1.042 42 T CA 1.171 63.379 62.100 0.179 0.000 1.140 42 T CB -0.248 68.741 68.868 0.200 0.000 0.870 42 T HN 0.165 nan 8.240 nan 0.000 0.445 43 A N 1.071 124.016 122.820 0.207 0.000 1.858 43 A HA -0.050 4.272 4.320 0.002 0.000 0.216 43 A C 2.560 180.232 177.584 0.147 0.000 1.190 43 A CA 1.400 53.544 52.037 0.178 0.000 0.617 43 A CB -1.103 17.992 19.000 0.158 0.000 0.827 43 A HN 0.323 nan 8.150 nan 0.000 0.443 44 V N 1.116 121.085 119.914 0.091 0.000 2.261 44 V HA -0.273 3.849 4.120 0.002 0.000 0.246 44 V C 2.307 178.490 176.094 0.149 0.000 1.047 44 V CA 2.210 64.488 62.300 -0.037 0.000 1.015 44 V CB -0.882 30.755 31.823 -0.310 0.000 0.642 44 V HN 0.578 nan 8.190 nan 0.000 0.446 45 N N -0.307 118.509 118.700 0.193 0.000 2.216 45 N HA -0.114 4.627 4.740 0.002 0.000 0.183 45 N C 1.883 177.497 175.510 0.174 0.000 1.017 45 N CA 1.714 54.891 53.050 0.210 0.000 0.861 45 N CB -0.325 38.279 38.487 0.196 0.000 0.986 45 N HN 0.455 nan 8.380 nan 0.000 0.428 46 T N 0.729 115.385 114.554 0.170 0.000 2.665 46 T HA -0.211 4.141 4.350 0.002 0.000 0.268 46 T C 1.750 176.542 174.700 0.154 0.000 1.035 46 T CA 1.262 63.455 62.100 0.156 0.000 1.151 46 T CB -0.507 68.467 68.868 0.176 0.000 0.862 46 T HN 0.337 nan 8.240 nan 0.000 0.438 47 Y N 1.462 121.791 120.300 0.049 0.000 2.200 47 Y HA -0.001 4.551 4.550 0.003 0.000 0.290 47 Y C 2.042 177.943 175.900 0.001 0.000 1.137 47 Y CA 1.066 59.145 58.100 -0.035 0.000 1.163 47 Y CB -0.414 37.953 38.460 -0.156 0.000 0.988 47 Y HN 0.118 nan 8.280 nan 0.000 0.518 48 L N -0.428 120.878 121.223 0.138 0.000 2.131 48 L HA -0.214 4.128 4.340 0.002 0.000 0.210 48 L C 2.271 179.132 176.870 -0.015 0.000 1.092 48 L CA 1.254 56.139 54.840 0.075 0.000 0.759 48 L CB -0.473 41.731 42.059 0.242 0.000 0.903 48 L HN 0.296 nan 8.230 nan 0.000 0.435 49 I N -0.565 120.015 120.570 0.017 0.000 2.233 49 I HA -0.211 3.960 4.170 0.002 0.000 0.243 49 I C 2.432 178.519 176.117 -0.049 0.000 1.093 49 I CA 1.229 62.531 61.300 0.004 0.000 1.380 49 I CB -0.180 37.844 38.000 0.040 0.000 1.067 49 I HN 0.231 nan 8.210 nan 0.000 0.413 50 E N 0.178 120.333 120.200 -0.076 0.000 2.107 50 E HA -0.114 4.238 4.350 0.002 0.000 0.191 50 E C 2.365 178.863 176.600 -0.170 0.000 0.982 50 E CA 0.905 57.253 56.400 -0.087 0.000 0.809 50 E CB 0.126 29.804 29.700 -0.037 0.000 0.756 50 E HN 0.318 nan 8.360 nan 0.000 0.459 51 R N -0.814 119.473 120.500 -0.355 0.000 2.250 51 R HA 0.151 4.493 4.340 0.002 0.000 0.194 51 R C 2.013 178.120 176.300 -0.322 0.000 0.927 51 R CA 0.663 56.505 56.100 -0.430 0.000 1.052 51 R CB -0.077 29.689 30.300 -0.890 0.000 1.055 51 R HN 0.268 nan 8.270 nan 0.000 0.537 52 G N -0.514 108.115 108.800 -0.285 0.000 3.233 52 G HA2 0.388 4.349 3.960 0.002 0.000 0.234 52 G HA3 0.388 4.349 3.960 0.002 0.000 0.234 52 G C 1.067 175.916 174.900 -0.086 0.000 1.137 52 G CA 0.302 45.312 45.100 -0.150 0.000 0.763 52 G HN 0.749 nan 8.290 nan 0.000 0.549 53 G N -0.191 108.563 108.800 -0.077 0.000 2.168 53 G HA2 -0.259 3.703 3.960 0.002 0.000 0.257 53 G HA3 -0.259 3.703 3.960 0.002 0.000 0.257 53 G C 0.430 175.321 174.900 -0.016 0.000 0.997 53 G CA 0.349 45.423 45.100 -0.042 0.000 0.708 53 G HN 0.839 nan 8.290 nan 0.000 0.520 54 L N 0.893 122.116 121.223 0.001 0.000 2.525 54 L HA 0.516 4.857 4.340 0.002 0.000 0.278 54 L C 0.128 177.019 176.870 0.036 0.000 1.218 54 L CA 0.007 54.869 54.840 0.038 0.000 0.878 54 L CB 0.934 43.045 42.059 0.087 0.000 1.127 54 L HN 0.171 nan 8.230 nan 0.000 0.492 55 D N 4.433 124.856 120.400 0.039 0.000 2.477 55 D HA 0.152 4.793 4.640 0.002 0.000 0.239 55 D C 1.102 177.427 176.300 0.043 0.000 1.102 55 D CA -0.243 53.777 54.000 0.034 0.000 0.901 55 D CB 0.334 41.148 40.800 0.023 0.000 1.026 55 D HN 0.557 nan 8.370 nan 0.000 0.515 56 I N 0.351 120.949 120.570 0.047 0.000 2.546 56 I HA -0.129 4.042 4.170 0.002 0.000 0.255 56 I C 1.421 177.561 176.117 0.037 0.000 1.163 56 I CA 0.484 61.813 61.300 0.049 0.000 1.457 56 I CB 0.015 38.049 38.000 0.056 0.000 1.092 56 I HN 0.143 nan 8.210 nan 0.000 0.434 57 Q N 1.949 121.767 119.800 0.031 0.000 2.083 57 Q HA 0.033 4.374 4.340 0.002 0.000 0.198 57 Q C 1.976 177.990 176.000 0.023 0.000 0.969 57 Q CA 1.898 57.716 55.803 0.025 0.000 0.838 57 Q CB -0.210 28.541 28.738 0.022 0.000 0.900 57 Q HN 0.725 nan 8.270 nan 0.000 0.436 58 G N -0.459 108.355 108.800 0.023 0.000 3.815 58 G HA2 0.310 4.271 3.960 0.002 0.000 0.265 58 G HA3 0.310 4.271 3.960 0.002 0.000 0.265 58 G C 0.351 175.264 174.900 0.021 0.000 1.026 58 G CA 0.182 45.294 45.100 0.020 0.000 0.868 58 G HN 0.319 nan 8.290 nan 0.000 0.476 59 G N 0.064 108.880 108.800 0.027 0.000 2.483 59 G HA2 0.373 4.334 3.960 0.002 0.000 0.248 59 G HA3 0.373 4.334 3.960 0.002 0.000 0.248 59 G C 0.572 175.491 174.900 0.032 0.000 1.248 59 G CA -0.266 44.852 45.100 0.030 0.000 0.838 59 G HN 0.220 nan 8.290 nan 0.000 0.566 60 E N -0.334 119.884 120.200 0.029 0.000 2.358 60 E HA -0.004 4.347 4.350 0.002 0.000 0.195 60 E C 0.279 176.904 176.600 0.042 0.000 1.010 60 E CA 0.406 56.824 56.400 0.029 0.000 0.856 60 E CB 0.383 30.097 29.700 0.022 0.000 0.795 60 E HN 0.176 nan 8.360 nan 0.000 0.504 61 V N 2.847 122.796 119.914 0.058 0.000 2.495 61 V HA 0.388 4.510 4.120 0.002 0.000 0.298 61 V C 0.007 176.179 176.094 0.129 0.000 1.031 61 V CA -0.803 61.555 62.300 0.096 0.000 0.871 61 V CB 1.667 33.551 31.823 0.103 0.000 0.988 61 V HN 0.089 nan 8.190 nan 0.000 0.432 62 I N 1.083 121.723 120.570 0.117 0.000 2.785 62 I HA 0.966 5.137 4.170 0.002 0.000 0.302 62 I C 0.211 176.272 176.117 -0.093 0.000 1.069 62 I CA -0.780 60.552 61.300 0.053 0.000 1.045 62 I CB 2.487 40.494 38.000 0.012 0.000 1.236 62 I HN 0.656 nan 8.210 nan 0.000 0.429 63 G N 5.627 114.210 108.800 -0.362 0.000 2.320 63 G HA2 0.574 4.535 3.960 0.002 0.000 0.300 63 G HA3 0.574 4.535 3.960 0.002 0.000 0.300 63 G C -0.669 173.968 174.900 -0.438 0.000 1.126 63 G CA -0.691 43.805 45.100 -1.008 0.000 0.896 63 G HN 0.586 nan 8.290 nan 0.000 0.436 64 L N 2.357 123.427 121.223 -0.256 0.000 2.307 64 L HA 0.330 4.671 4.340 0.002 0.000 0.282 64 L C 0.030 177.001 176.870 0.169 0.000 1.051 64 L CA -1.080 53.748 54.840 -0.019 0.000 0.804 64 L CB 1.888 43.935 42.059 -0.020 0.000 1.197 64 L HN 0.119 nan 8.230 nan 0.000 0.431 65 V N 4.110 124.126 119.914 0.171 0.000 2.389 65 V HA 0.013 4.135 4.120 0.002 0.000 0.264 65 V C 0.981 177.129 176.094 0.090 0.000 1.049 65 V CA -0.126 62.269 62.300 0.158 0.000 0.932 65 V CB 1.267 33.061 31.823 -0.049 0.000 1.011 65 V HN 0.726 nan 8.190 nan 0.000 0.475 66 V N 2.245 122.235 119.914 0.127 0.000 3.471 66 V HA 0.362 4.483 4.120 0.002 0.000 0.258 66 V C 0.663 176.799 176.094 0.071 0.000 1.192 66 V CA 0.889 63.236 62.300 0.078 0.000 1.116 66 V CB 0.209 32.076 31.823 0.074 0.000 0.792 66 V HN 0.844 nan 8.190 nan 0.000 0.459 67 S N -0.026 115.740 115.700 0.112 0.000 2.567 67 S HA 0.789 5.260 4.470 0.002 0.000 0.270 67 S C -0.695 174.010 174.600 0.175 0.000 1.152 67 S CA 0.157 58.419 58.200 0.102 0.000 0.835 67 S CB 1.765 65.020 63.200 0.092 0.000 1.115 67 S HN 1.631 nan 8.310 nan 0.000 0.459 68 S N 0.067 115.861 115.700 0.157 0.000 2.587 68 S HA 0.940 5.411 4.470 0.002 0.000 0.269 68 S C -0.928 173.848 174.600 0.294 0.000 1.154 68 S CA -0.271 58.107 58.200 0.295 0.000 0.824 68 S CB 1.059 64.446 63.200 0.311 0.000 1.118 68 S HN 2.303 nan 8.310 nan 0.000 0.462 69 S N -0.867 115.104 115.700 0.452 0.000 2.567 69 S HA 0.820 5.292 4.470 0.002 0.000 0.270 69 S C -1.231 173.558 174.600 0.315 0.000 1.152 69 S CA -0.865 57.547 58.200 0.355 0.000 0.835 69 S CB 1.127 64.436 63.200 0.181 0.000 1.115 69 S HN 1.775 nan 8.310 nan 0.000 0.459 70 C N 1.393 120.749 119.300 0.092 0.000 2.985 70 C HA 0.723 5.184 4.460 0.002 0.000 0.332 70 C C -1.996 172.691 174.990 -0.505 0.000 1.164 70 C CA -0.304 58.523 59.018 -0.317 0.000 1.347 70 C CB 1.015 28.241 27.740 -0.857 0.000 1.764 70 C HN 0.977 nan 8.230 nan 0.000 0.489 71 D N 2.881 122.901 120.400 -0.635 0.000 2.278 71 D HA 0.407 5.048 4.640 0.002 0.000 0.245 71 D C -1.381 174.213 176.300 -1.176 0.000 1.052 71 D CA 0.060 53.677 54.000 -0.639 0.000 0.834 71 D CB 1.427 42.009 40.800 -0.364 0.000 1.194 71 D HN 0.544 nan 8.370 nan 0.000 0.481 72 Y N 1.280 121.165 120.300 -0.692 0.000 2.334 72 Y HA 0.256 4.807 4.550 0.002 0.000 0.336 72 Y C 0.746 176.319 175.900 -0.544 0.000 0.960 72 Y CA -0.761 56.910 58.100 -0.715 0.000 1.164 72 Y CB 0.842 39.001 38.460 -0.502 0.000 1.155 72 Y HN 0.344 nan 8.280 nan 0.000 0.478 73 F N 0.970 120.933 119.950 0.022 0.000 2.383 73 F HA 0.523 5.051 4.527 0.001 0.000 0.287 73 F C 1.060 176.877 175.800 0.028 0.000 1.069 73 F CA 0.170 58.182 58.000 0.019 0.000 1.402 73 F CB 0.453 39.452 39.000 -0.002 0.000 1.116 73 F HN 0.477 nan 8.300 nan 0.000 0.549 74 A N 0.229 123.169 122.820 0.201 0.000 2.589 74 A HA 0.585 4.907 4.320 0.002 0.000 0.296 74 A C -2.777 174.858 177.584 0.085 0.000 1.062 74 A CA -1.281 50.828 52.037 0.121 0.000 0.686 74 A CB 0.616 19.687 19.000 0.119 0.000 1.282 74 A HN -0.147 nan 8.150 nan 0.000 0.404 75 P HA 0.558 nan 4.420 nan 0.000 0.279 75 P C -0.357 176.903 177.300 -0.067 0.000 1.252 75 P CA -0.217 62.857 63.100 -0.043 0.000 0.811 75 P CB 1.435 32.950 31.700 -0.308 0.000 1.035 76 V N -2.640 117.286 119.914 0.020 0.000 3.074 76 V HA 0.972 5.093 4.120 0.002 0.000 0.314 76 V C -0.981 175.130 176.094 0.027 0.000 1.117 76 V CA -1.308 60.994 62.300 0.003 0.000 1.014 76 V CB 1.489 33.347 31.823 0.058 0.000 1.057 76 V HN 0.811 nan 8.190 nan 0.000 0.438 77 A N 2.392 125.238 122.820 0.044 0.000 2.449 77 A HA 0.785 5.106 4.320 0.002 0.000 0.302 77 A C -0.856 176.797 177.584 0.116 0.000 1.048 77 A CA -0.666 51.445 52.037 0.124 0.000 0.708 77 A CB 1.324 20.426 19.000 0.171 0.000 1.274 77 A HN 1.635 nan 8.150 nan 0.000 0.410 78 F N 4.429 124.386 119.950 0.012 0.000 2.635 78 F HA 0.334 4.863 4.527 0.002 0.000 0.379 78 F C -1.418 174.399 175.800 0.028 0.000 1.094 78 F CA -0.485 57.525 58.000 0.016 0.000 1.300 78 F CB 0.947 39.941 39.000 -0.010 0.000 1.035 78 F HN 0.349 nan 8.300 nan 0.000 0.581 79 P HA 0.092 nan 4.420 nan 0.000 0.250 79 P C -1.118 175.977 177.300 -0.342 0.000 1.808 79 P CA -0.088 62.432 63.100 -0.967 0.000 1.117 79 P CB 0.226 31.151 31.700 -1.292 0.000 1.602 80 Q N 0.839 120.541 119.800 -0.163 0.000 2.432 80 Q HA 0.166 4.507 4.340 0.002 0.000 0.264 80 Q C 0.248 176.206 176.000 -0.069 0.000 1.035 80 Q CA 0.207 55.957 55.803 -0.089 0.000 0.908 80 Q CB 0.888 29.600 28.738 -0.045 0.000 1.280 80 Q HN 0.184 nan 8.270 nan 0.000 0.455 81 R N 1.842 122.306 120.500 -0.060 0.000 2.221 81 R HA 0.345 4.686 4.340 0.002 0.000 0.327 81 R C -0.361 175.905 176.300 -0.056 0.000 1.033 81 R CA -0.336 55.731 56.100 -0.056 0.000 0.887 81 R CB 0.234 30.506 30.300 -0.047 0.000 1.057 81 R HN 0.462 nan 8.270 nan 0.000 0.455 82 I N -1.273 119.242 120.570 -0.092 0.000 2.846 82 I HA 0.553 4.724 4.170 0.002 0.000 0.307 82 I C -0.704 175.349 176.117 -0.107 0.000 1.053 82 I CA -0.757 60.480 61.300 -0.106 0.000 1.050 82 I CB 2.176 40.059 38.000 -0.196 0.000 1.239 82 I HN 0.629 nan 8.210 nan 0.000 0.439 83 E N 4.728 124.914 120.200 -0.024 0.000 2.308 83 E HA 0.495 4.847 4.350 0.002 0.000 0.275 83 E C -1.816 174.874 176.600 0.150 0.000 0.890 83 E CA -0.977 55.449 56.400 0.044 0.000 0.754 83 E CB 1.812 31.552 29.700 0.066 0.000 1.207 83 E HN 0.552 nan 8.360 nan 0.000 0.426 84 M N 2.434 122.098 119.600 0.107 0.000 2.157 84 M HA 0.387 4.868 4.480 0.002 0.000 0.354 84 M C 0.303 176.647 176.300 0.073 0.000 1.170 84 M CA -0.461 54.895 55.300 0.092 0.000 1.060 84 M CB 0.999 33.632 32.600 0.055 0.000 1.615 84 M HN 0.757 nan 8.290 nan 0.000 0.460 85 G N 3.079 111.859 108.800 -0.033 0.000 2.390 85 G HA2 0.541 4.502 3.960 0.002 0.000 0.270 85 G HA3 0.541 4.502 3.960 0.002 0.000 0.270 85 G C -1.329 173.310 174.900 -0.434 0.000 1.211 85 G CA -0.309 44.466 45.100 -0.542 0.000 0.842 85 G HN 0.613 nan 8.290 nan 0.000 0.519 86 L N 2.340 123.403 121.223 -0.267 0.000 2.410 86 L HA 0.855 5.197 4.340 0.002 0.000 0.270 86 L C -0.103 176.771 176.870 0.006 0.000 0.983 86 L CA -0.873 53.914 54.840 -0.089 0.000 0.822 86 L CB 1.736 43.729 42.059 -0.111 0.000 1.285 86 L HN 0.859 nan 8.230 nan 0.000 0.409 87 R N 3.139 123.672 120.500 0.054 0.000 2.781 87 R HA 0.835 5.176 4.340 0.002 0.000 0.269 87 R C -1.938 174.350 176.300 -0.020 0.000 1.025 87 R CA -1.041 55.048 56.100 -0.019 0.000 0.914 87 R CB 1.693 31.951 30.300 -0.070 0.000 1.236 87 R HN 0.311 nan 8.270 nan 0.000 0.465 88 V N 1.495 121.373 119.914 -0.060 0.000 2.384 88 V HA 0.424 4.545 4.120 0.002 0.000 0.287 88 V C 0.710 176.740 176.094 -0.107 0.000 1.020 88 V CA -0.004 62.239 62.300 -0.095 0.000 0.850 88 V CB 1.229 32.987 31.823 -0.108 0.000 0.987 88 V HN 1.032 nan 8.190 nan 0.000 0.436 89 A N 4.706 127.453 122.820 -0.122 0.000 1.975 89 A HA 0.564 4.886 4.320 0.002 0.000 0.215 89 A C 1.278 178.807 177.584 -0.091 0.000 1.170 89 A CA 1.177 53.156 52.037 -0.097 0.000 0.656 89 A CB 0.033 18.984 19.000 -0.083 0.000 0.821 89 A HN 1.059 nan 8.150 nan 0.000 0.449 90 R N -0.763 119.669 120.500 -0.114 0.000 2.522 90 R HA 0.597 4.939 4.340 0.002 0.000 0.273 90 R C -1.530 174.705 176.300 -0.108 0.000 1.133 90 R CA -0.253 55.793 56.100 -0.090 0.000 0.969 90 R CB -0.113 30.147 30.300 -0.067 0.000 1.235 90 R HN 0.729 nan 8.270 nan 0.000 0.433 91 L N 2.416 123.590 121.223 -0.081 0.000 2.265 91 L HA 0.863 5.204 4.340 0.002 0.000 0.289 91 L C 0.660 177.504 176.870 -0.042 0.000 1.033 91 L CA -0.116 54.681 54.840 -0.072 0.000 0.814 91 L CB 1.615 43.638 42.059 -0.061 0.000 1.203 91 L HN 0.979 nan 8.230 nan 0.000 0.423 92 G N 2.956 111.740 108.800 -0.026 0.000 2.671 92 G HA2 0.179 4.140 3.960 0.002 0.000 0.275 92 G HA3 0.179 4.140 3.960 0.002 0.000 0.275 92 G C 0.425 175.327 174.900 0.002 0.000 1.368 92 G CA -0.448 44.647 45.100 -0.008 0.000 1.044 92 G HN 0.614 nan 8.290 nan 0.000 0.543 93 N N -0.578 118.129 118.700 0.011 0.000 2.244 93 N HA -0.076 4.665 4.740 0.002 0.000 0.183 93 N C 1.465 176.993 175.510 0.029 0.000 1.016 93 N CA 1.598 54.655 53.050 0.012 0.000 0.866 93 N CB 0.550 39.045 38.487 0.014 0.000 0.980 93 N HN 0.380 nan 8.380 nan 0.000 0.430 94 S N -1.134 114.606 115.700 0.066 0.000 2.760 94 S HA 0.126 4.597 4.470 0.002 0.000 0.263 94 S C -0.336 174.389 174.600 0.209 0.000 1.007 94 S CA -0.429 57.847 58.200 0.127 0.000 1.358 94 S CB -0.181 63.081 63.200 0.102 0.000 1.228 94 S HN 0.308 nan 8.310 nan 0.000 0.684 95 S N 0.288 116.076 115.700 0.146 0.000 2.634 95 S HA 0.884 5.355 4.470 0.002 0.000 0.296 95 S C -1.044 173.611 174.600 0.090 0.000 1.104 95 S CA -0.648 57.642 58.200 0.151 0.000 0.920 95 S CB 1.803 65.053 63.200 0.084 0.000 1.111 95 S HN 0.710 nan 8.310 nan 0.000 0.493 96 V N 0.880 120.814 119.914 0.032 0.000 2.851 96 V HA 0.557 4.678 4.120 0.002 0.000 0.307 96 V C -1.572 174.297 176.094 -0.375 0.000 1.129 96 V CA -0.423 61.770 62.300 -0.179 0.000 0.932 96 V CB 1.885 33.571 31.823 -0.229 0.000 1.024 96 V HN 1.095 nan 8.190 nan 0.000 0.426 97 Q N 4.944 124.530 119.800 -0.357 0.000 2.325 97 Q HA 0.492 4.834 4.340 0.002 0.000 0.262 97 Q C -1.934 173.822 176.000 -0.407 0.000 0.968 97 Q CA -0.525 55.088 55.803 -0.317 0.000 0.877 97 Q CB 1.378 30.034 28.738 -0.138 0.000 1.253 97 Q HN 0.788 nan 8.270 nan 0.000 0.448 98 Y N 1.731 121.854 120.300 -0.294 0.000 2.361 98 Y HA 0.363 4.914 4.550 0.002 0.000 0.332 98 Y C -0.101 175.633 175.900 -0.277 0.000 1.101 98 Y CA -0.703 57.186 58.100 -0.352 0.000 1.137 98 Y CB 1.573 39.650 38.460 -0.638 0.000 1.207 98 Y HN 0.528 nan 8.280 nan 0.000 0.463 99 E N 2.942 123.122 120.200 -0.033 0.000 2.187 99 E HA 0.616 4.967 4.350 0.002 0.000 0.268 99 E C -1.554 175.036 176.600 -0.018 0.000 0.896 99 E CA -0.703 55.677 56.400 -0.034 0.000 0.766 99 E CB 1.911 31.623 29.700 0.020 0.000 1.142 99 E HN 0.414 nan 8.360 nan 0.000 0.408 100 L N 1.365 122.454 121.223 -0.223 0.000 2.350 100 L HA 0.862 5.204 4.340 0.002 0.000 0.260 100 L C -0.917 175.742 176.870 -0.352 0.000 1.015 100 L CA -0.773 53.847 54.840 -0.368 0.000 0.821 100 L CB 2.087 43.705 42.059 -0.736 0.000 1.370 100 L HN 0.599 nan 8.230 nan 0.000 0.416 101 A N 1.521 124.038 122.820 -0.505 0.000 2.488 101 A HA 0.744 5.065 4.320 0.002 0.000 0.298 101 A C -1.692 175.608 177.584 -0.473 0.000 1.044 101 A CA -0.422 51.314 52.037 -0.502 0.000 0.693 101 A CB 1.475 20.025 19.000 -0.750 0.000 1.272 101 A HN 0.687 nan 8.150 nan 0.000 0.402 102 L N 2.056 123.097 121.223 -0.302 0.000 2.289 102 L HA 0.840 5.181 4.340 0.002 0.000 0.285 102 L C -1.595 175.049 176.870 -0.377 0.000 1.049 102 L CA -0.377 54.368 54.840 -0.158 0.000 0.804 102 L CB 0.492 42.620 42.059 0.114 0.000 1.195 102 L HN 0.628 nan 8.230 nan 0.000 0.428 103 F N 4.175 124.149 119.950 0.042 0.000 2.563 103 F HA 0.450 4.978 4.527 0.002 0.000 0.316 103 F C -0.192 175.610 175.800 0.002 0.000 1.076 103 F CA -0.743 57.281 58.000 0.041 0.000 0.921 103 F CB 1.603 40.624 39.000 0.034 0.000 1.209 103 F HN 0.225 nan 8.300 nan 0.000 0.462 104 L N 2.035 123.369 121.223 0.185 0.000 2.453 104 L HA 0.146 4.487 4.340 0.002 0.000 0.272 104 L C 0.444 177.356 176.870 0.069 0.000 1.182 104 L CA -0.258 54.634 54.840 0.087 0.000 0.858 104 L CB 0.687 42.782 42.059 0.060 0.000 1.120 104 L HN 0.706 nan 8.230 nan 0.000 0.474 105 E N 3.002 123.209 120.200 0.012 0.000 2.344 105 E HA 0.297 4.649 4.350 0.002 0.000 0.270 105 E C 0.462 177.039 176.600 -0.038 0.000 1.021 105 E CA 0.006 56.388 56.400 -0.031 0.000 0.887 105 E CB 0.723 30.393 29.700 -0.049 0.000 0.997 105 E HN 0.784 nan 8.360 nan 0.000 0.429 106 G N 2.937 111.698 108.800 -0.066 0.000 2.401 106 G HA2 -0.265 3.696 3.960 0.002 0.000 0.283 106 G HA3 -0.265 3.696 3.960 0.002 0.000 0.283 106 G C -0.451 174.434 174.900 -0.024 0.000 1.117 106 G CA 0.285 45.351 45.100 -0.056 0.000 1.051 106 G HN 0.607 nan 8.290 nan 0.000 0.510 107 Q N -2.310 117.479 119.800 -0.018 0.000 2.545 107 Q HA 0.642 4.983 4.340 0.002 0.000 0.273 107 Q C 0.869 176.896 176.000 0.044 0.000 0.975 107 Q CA -0.205 55.616 55.803 0.031 0.000 0.876 107 Q CB 0.977 29.762 28.738 0.078 0.000 1.472 107 Q HN 0.733 nan 8.270 nan 0.000 0.389 108 R N 1.411 121.946 120.500 0.060 0.000 2.128 108 R HA 0.160 4.501 4.340 0.002 0.000 0.211 108 R C 0.530 176.966 176.300 0.227 0.000 1.067 108 R CA 1.177 57.309 56.100 0.054 0.000 1.010 108 R CB -0.016 30.300 30.300 0.026 0.000 0.922 108 R HN 0.586 nan 8.270 nan 0.000 0.457 109 E N 0.461 120.800 120.200 0.232 0.000 2.174 109 E HA 0.561 4.913 4.350 0.002 0.000 0.282 109 E C -0.712 176.042 176.600 0.258 0.000 0.992 109 E CA -0.357 56.180 56.400 0.228 0.000 0.803 109 E CB 1.604 31.361 29.700 0.095 0.000 1.090 109 E HN 0.624 nan 8.360 nan 0.000 0.396 110 A N 3.076 125.990 122.820 0.156 0.000 2.498 110 A HA -0.035 4.286 4.320 0.002 0.000 0.239 110 A C 0.951 178.596 177.584 0.101 0.000 1.068 110 A CA -0.330 51.591 52.037 -0.194 0.000 0.766 110 A CB 0.239 19.038 19.000 -0.336 0.000 1.003 110 A HN 0.969 nan 8.150 nan 0.000 0.497 111 C N 1.415 120.766 119.300 0.086 0.000 2.464 111 C HA 0.470 4.931 4.460 0.002 0.000 0.278 111 C C 1.407 176.518 174.990 0.201 0.000 1.375 111 C CA 0.824 59.965 59.018 0.207 0.000 1.761 111 C CB -1.508 26.337 27.740 0.175 0.000 1.944 111 C HN 1.068 nan 8.230 nan 0.000 0.509 112 A N -0.601 122.260 122.820 0.068 0.000 2.604 112 A HA 0.799 5.120 4.320 0.002 0.000 0.295 112 A C -1.418 176.074 177.584 -0.153 0.000 1.067 112 A CA 0.290 52.113 52.037 -0.356 0.000 0.683 112 A CB 0.646 19.401 19.000 -0.407 0.000 1.281 112 A HN 0.713 nan 8.150 nan 0.000 0.407 113 A N 0.158 122.822 122.820 -0.260 0.000 2.520 113 A HA 0.960 5.282 4.320 0.002 0.000 0.298 113 A C -0.108 177.439 177.584 -0.062 0.000 1.051 113 A CA 0.078 52.103 52.037 -0.019 0.000 0.690 113 A CB 1.513 20.645 19.000 0.221 0.000 1.281 113 A HN 2.455 nan 8.150 nan 0.000 0.402 114 G N 0.337 109.109 108.800 -0.047 0.000 2.788 114 G HA2 0.816 4.778 3.960 0.002 0.000 0.293 114 G HA3 0.816 4.778 3.960 0.002 0.000 0.293 114 G C -1.027 173.791 174.900 -0.136 0.000 1.392 114 G CA -0.504 44.598 45.100 0.003 0.000 0.810 114 G HN 1.298 nan 8.290 nan 0.000 0.508 115 R N -1.695 118.822 120.500 0.029 0.000 2.707 115 R HA 0.806 5.147 4.340 0.002 0.000 0.272 115 R C -1.692 174.760 176.300 0.253 0.000 1.011 115 R CA -0.878 55.237 56.100 0.025 0.000 0.893 115 R CB 1.985 32.312 30.300 0.046 0.000 1.233 115 R HN 1.132 nan 8.270 nan 0.000 0.464 116 F N -0.865 119.139 119.950 0.090 0.000 2.713 116 F HA 0.719 5.247 4.527 0.002 0.000 0.311 116 F C -2.172 173.732 175.800 0.172 0.000 1.141 116 F CA -1.107 56.982 58.000 0.148 0.000 0.939 116 F CB 1.506 40.614 39.000 0.180 0.000 1.325 116 F HN 0.232 nan 8.300 nan 0.000 0.453 117 V N 1.987 122.165 119.914 0.439 0.000 2.531 117 V HA 0.411 4.533 4.120 0.002 0.000 0.301 117 V C -0.968 175.338 176.094 0.353 0.000 1.034 117 V CA -0.488 61.939 62.300 0.211 0.000 0.865 117 V CB 1.504 33.407 31.823 0.133 0.000 0.995 117 V HN 0.950 nan 8.190 nan 0.000 0.424 118 H N 2.170 121.361 119.070 0.202 0.000 2.463 118 H HA 0.720 5.277 4.556 0.002 0.000 0.332 118 H C -0.913 174.391 175.328 -0.040 0.000 1.127 118 H CA -0.754 55.349 56.048 0.092 0.000 1.238 118 H CB 2.187 31.960 29.762 0.018 0.000 1.478 118 H HN 0.445 nan 8.280 nan 0.000 0.499 119 V N 4.827 124.749 119.914 0.014 0.000 2.448 119 V HA 0.160 4.281 4.120 0.002 0.000 0.295 119 V C -0.708 175.265 176.094 -0.200 0.000 1.025 119 V CA -0.649 61.647 62.300 -0.006 0.000 0.859 119 V CB 1.003 32.850 31.823 0.039 0.000 0.988 119 V HN 0.569 nan 8.190 nan 0.000 0.431 120 F N 4.910 124.871 119.950 0.019 0.000 2.420 120 F HA 0.614 5.142 4.527 0.002 0.000 0.352 120 F C 0.370 176.169 175.800 -0.002 0.000 1.108 120 F CA -0.274 57.716 58.000 -0.017 0.000 1.162 120 F CB 1.617 40.606 39.000 -0.017 0.000 1.118 120 F HN 0.410 nan 8.300 nan 0.000 0.510 121 V N -0.148 119.830 119.914 0.107 0.000 3.102 121 V HA 0.545 4.666 4.120 0.002 0.000 0.312 121 V C -0.437 175.698 176.094 0.068 0.000 1.135 121 V CA -1.296 61.047 62.300 0.072 0.000 1.022 121 V CB 1.775 33.615 31.823 0.029 0.000 1.056 121 V HN 0.647 nan 8.190 nan 0.000 0.436 122 E N 1.481 121.711 120.200 0.050 0.000 2.415 122 E HA 0.115 4.467 4.350 0.002 0.000 0.263 122 E C 0.807 177.425 176.600 0.031 0.000 0.995 122 E CA 0.046 56.470 56.400 0.040 0.000 0.915 122 E CB 1.167 30.885 29.700 0.030 0.000 0.951 122 E HN 0.678 nan 8.360 nan 0.000 0.449 123 R N 2.594 123.113 120.500 0.031 0.000 2.094 123 R HA -0.234 4.107 4.340 0.002 0.000 0.239 123 R C 2.264 178.574 176.300 0.017 0.000 1.137 123 R CA 1.879 57.993 56.100 0.024 0.000 0.943 123 R CB 0.109 30.424 30.300 0.025 0.000 0.850 123 R HN 0.181 nan 8.270 nan 0.000 0.433 124 R N -0.679 119.831 120.500 0.016 0.000 2.073 124 R HA -0.016 4.325 4.340 0.002 0.000 0.229 124 R C 2.385 178.691 176.300 0.011 0.000 1.120 124 R CA 1.559 57.666 56.100 0.012 0.000 0.967 124 R CB -0.507 29.800 30.300 0.011 0.000 0.862 124 R HN 0.728 nan 8.270 nan 0.000 0.436 125 S N -1.349 114.359 115.700 0.013 0.000 2.502 125 S HA 0.092 4.563 4.470 0.002 0.000 0.215 125 S C 0.855 175.462 174.600 0.013 0.000 1.009 125 S CA 0.484 58.691 58.200 0.012 0.000 0.908 125 S CB 0.521 63.729 63.200 0.013 0.000 0.801 125 S HN 0.320 nan 8.310 nan 0.000 0.505 126 S N 0.619 116.327 115.700 0.015 0.000 3.380 126 S HA -0.177 4.294 4.470 0.002 0.000 0.300 126 S C 0.101 174.713 174.600 0.020 0.000 1.255 126 S CA 0.712 58.921 58.200 0.015 0.000 0.963 126 S CB -1.782 61.424 63.200 0.009 0.000 1.106 126 S HN 0.754 nan 8.310 nan 0.000 0.629 127 R N 1.586 122.099 120.500 0.022 0.000 2.401 127 R HA 0.282 4.623 4.340 0.002 0.000 0.299 127 R C -2.715 173.607 176.300 0.037 0.000 1.064 127 R CA -1.564 54.551 56.100 0.026 0.000 1.000 127 R CB -0.098 30.216 30.300 0.023 0.000 0.973 127 R HN 0.131 nan 8.270 nan 0.000 0.438 128 P HA -0.084 nan 4.420 nan 0.000 0.264 128 P C -0.667 176.668 177.300 0.059 0.000 1.183 128 P CA 0.171 63.306 63.100 0.058 0.000 0.763 128 P CB 0.670 32.401 31.700 0.051 0.000 0.807 129 V N -0.397 119.565 119.914 0.079 0.000 3.181 129 V HA 0.845 4.967 4.120 0.002 0.000 0.308 129 V C -0.446 175.679 176.094 0.052 0.000 1.214 129 V CA -1.793 60.542 62.300 0.058 0.000 1.053 129 V CB 1.458 33.314 31.823 0.054 0.000 1.069 129 V HN 0.505 nan 8.190 nan 0.000 0.441 130 A N 1.840 124.672 122.820 0.019 0.000 2.492 130 A HA 0.541 4.863 4.320 0.002 0.000 0.254 130 A C 0.251 177.807 177.584 -0.047 0.000 1.091 130 A CA -0.217 51.815 52.037 -0.008 0.000 0.768 130 A CB -0.671 18.319 19.000 -0.016 0.000 1.028 130 A HN 0.884 nan 8.150 nan 0.000 0.498 131 I N 4.538 125.046 120.570 -0.103 0.000 2.978 131 I HA -0.043 4.128 4.170 0.002 0.000 0.293 131 I C -1.784 174.216 176.117 -0.195 0.000 1.218 131 I CA -0.672 60.467 61.300 -0.269 0.000 1.393 131 I CB -0.048 37.726 38.000 -0.376 0.000 1.394 131 I HN 0.460 nan 8.210 nan 0.000 0.541 132 P HA -0.143 nan 4.420 nan 0.000 0.264 132 P C 0.334 177.564 177.300 -0.116 0.000 1.173 132 P CA 0.235 63.265 63.100 -0.115 0.000 0.761 132 P CB 0.519 32.159 31.700 -0.099 0.000 0.794 133 Q N 2.831 122.585 119.800 -0.077 0.000 2.170 133 Q HA -0.211 4.131 4.340 0.002 0.000 0.203 133 Q C 1.769 177.730 176.000 -0.065 0.000 0.976 133 Q CA 1.717 57.480 55.803 -0.067 0.000 0.858 133 Q CB -0.437 28.274 28.738 -0.045 0.000 0.907 133 Q HN 0.485 nan 8.270 nan 0.000 0.433 134 E N -0.501 119.661 120.200 -0.064 0.000 2.058 134 E HA -0.196 4.155 4.350 0.002 0.000 0.194 134 E C 1.838 178.393 176.600 -0.075 0.000 0.997 134 E CA 1.352 57.715 56.400 -0.062 0.000 0.801 134 E CB -0.134 29.532 29.700 -0.056 0.000 0.746 134 E HN 0.403 nan 8.360 nan 0.000 0.450 135 L N 0.162 121.322 121.223 -0.104 0.000 2.083 135 L HA -0.184 4.157 4.340 0.002 0.000 0.209 135 L C 2.718 179.525 176.870 -0.104 0.000 1.083 135 L CA 1.050 55.815 54.840 -0.125 0.000 0.752 135 L CB -0.290 41.613 42.059 -0.260 0.000 0.899 135 L HN 0.061 nan 8.230 nan 0.000 0.433 136 R N -0.081 120.348 120.500 -0.119 0.000 2.073 136 R HA -0.165 4.176 4.340 0.002 0.000 0.234 136 R C 1.965 178.244 176.300 -0.036 0.000 1.134 136 R CA 1.701 57.750 56.100 -0.086 0.000 0.952 136 R CB -0.434 29.817 30.300 -0.082 0.000 0.850 136 R HN 0.358 nan 8.270 nan 0.000 0.433 137 D N 0.480 120.861 120.400 -0.031 0.000 2.104 137 D HA -0.168 4.474 4.640 0.002 0.000 0.194 137 D C 1.780 178.093 176.300 0.022 0.000 0.994 137 D CA 1.697 55.691 54.000 -0.010 0.000 0.830 137 D CB -0.324 40.465 40.800 -0.019 0.000 0.959 137 D HN 0.261 nan 8.370 nan 0.000 0.452 138 A N 0.444 123.278 122.820 0.023 0.000 1.898 138 A HA -0.102 4.219 4.320 0.002 0.000 0.216 138 A C 2.430 180.171 177.584 0.262 0.000 1.181 138 A CA 0.886 52.981 52.037 0.096 0.000 0.620 138 A CB -0.761 18.205 19.000 -0.057 0.000 0.819 138 A HN 0.196 nan 8.150 nan 0.000 0.442 139 L N -0.723 120.605 121.223 0.176 0.000 2.017 139 L HA -0.194 4.147 4.340 0.002 0.000 0.208 139 L C 3.103 180.011 176.870 0.064 0.000 1.073 139 L CA 1.106 56.035 54.840 0.149 0.000 0.745 139 L CB -0.532 41.573 42.059 0.077 0.000 0.894 139 L HN 0.425 nan 8.230 nan 0.000 0.432 140 A N 0.019 122.860 122.820 0.035 0.000 1.940 140 A HA -0.207 4.115 4.320 0.002 0.000 0.219 140 A C 2.478 180.076 177.584 0.023 0.000 1.176 140 A CA 1.724 53.767 52.037 0.011 0.000 0.631 140 A CB -0.737 18.264 19.000 0.002 0.000 0.814 140 A HN 0.420 nan 8.150 nan 0.000 0.446 141 A N -0.688 122.168 122.820 0.061 0.000 2.070 141 A HA 0.061 4.383 4.320 0.002 0.000 0.220 141 A C 1.839 179.448 177.584 0.041 0.000 1.159 141 A CA 1.240 53.321 52.037 0.073 0.000 0.656 141 A CB -0.446 18.636 19.000 0.137 0.000 0.800 141 A HN 0.481 nan 8.150 nan 0.000 0.453 142 L N -0.536 120.686 121.223 -0.003 0.000 2.592 142 L HA 0.076 4.417 4.340 0.002 0.000 0.227 142 L C 0.841 177.672 176.870 -0.065 0.000 1.127 142 L CA -0.382 54.403 54.840 -0.091 0.000 0.884 142 L CB -0.219 41.725 42.059 -0.192 0.000 1.065 142 L HN 0.380 nan 8.230 nan 0.000 0.457 143 Q N 1.414 121.189 119.800 -0.041 0.000 2.320 143 Q HA -0.081 4.261 4.340 0.002 0.000 0.311 143 Q C 0.420 176.381 176.000 -0.065 0.000 1.083 143 Q CA 0.480 56.252 55.803 -0.051 0.000 1.001 143 Q CB 0.533 29.248 28.738 -0.038 0.000 1.074 143 Q HN 0.153 nan 8.270 nan 0.000 0.379 144 S N 2.691 118.339 115.700 -0.085 0.000 2.563 144 S HA 0.037 4.508 4.470 0.002 0.000 0.294 144 S C 0.629 175.173 174.600 -0.092 0.000 1.279 144 S CA 0.371 58.504 58.200 -0.113 0.000 1.069 144 S CB 0.052 63.175 63.200 -0.128 0.000 0.828 144 S HN 0.762 nan 8.310 nan 0.000 0.497 145 S N 3.734 119.375 115.700 -0.099 0.000 2.554 145 S HA 0.422 4.893 4.470 0.002 0.000 0.226 145 S C 0.483 175.033 174.600 -0.083 0.000 0.980 145 S CA -0.039 58.118 58.200 -0.073 0.000 0.939 145 S CB 0.047 63.215 63.200 -0.053 0.000 0.832 145 S HN 0.960 nan 8.310 nan 0.000 0.486 146 A N 1.712 124.462 122.820 -0.118 0.000 2.491 146 A HA 0.583 4.905 4.320 0.002 0.000 0.261 146 A C 0.320 177.858 177.584 -0.078 0.000 1.101 146 A CA 0.086 52.051 52.037 -0.119 0.000 0.772 146 A CB 0.075 18.971 19.000 -0.174 0.000 1.043 146 A HN 0.637 nan 8.150 nan 0.000 0.501 147 Q N 0.000 119.765 119.800 -0.058 0.000 2.315 147 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 147 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 147 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481