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 2glv_1_F DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVAFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.953 176.870 0.139 0.000 1.165 8 L CA 0.000 54.940 54.840 0.167 0.000 0.813 8 L CB 0.000 42.157 42.059 0.163 0.000 0.961 9 Q N 0.072 119.885 119.800 0.020 0.000 2.730 9 Q HA 0.039 4.378 4.340 -0.002 0.000 0.255 9 Q C 0.202 176.156 176.000 -0.076 0.000 1.155 9 Q CA 0.973 56.672 55.803 -0.172 0.000 1.035 9 Q CB 0.469 28.908 28.738 -0.499 0.000 1.335 9 Q HN 0.510 nan 8.270 nan 0.000 0.556 10 S N -0.471 115.139 115.700 -0.149 0.000 2.502 10 S HA 0.021 4.490 4.470 -0.002 0.000 0.228 10 S C 0.124 174.686 174.600 -0.063 0.000 1.061 10 S CA -0.029 58.168 58.200 -0.004 0.000 0.935 10 S CB 0.403 63.598 63.200 -0.007 0.000 0.809 10 S HN 0.588 nan 8.310 nan 0.000 0.510 11 Q N 0.373 119.976 119.800 -0.329 0.000 2.241 11 Q HA 0.448 4.787 4.340 -0.002 0.000 0.254 11 Q C -1.729 173.802 176.000 -0.781 0.000 0.917 11 Q CA -0.061 55.508 55.803 -0.390 0.000 0.919 11 Q CB 1.366 29.906 28.738 -0.330 0.000 1.237 11 Q HN 0.352 nan 8.270 nan 0.000 0.434 12 F N 1.547 121.208 119.950 -0.482 0.000 2.547 12 F HA 0.444 4.970 4.527 -0.002 0.000 0.316 12 F C -0.575 174.940 175.800 -0.476 0.000 1.121 12 F CA -0.720 57.027 58.000 -0.422 0.000 0.911 12 F CB 1.178 40.012 39.000 -0.277 0.000 1.179 12 F HN 0.405 nan 8.300 nan 0.000 0.443 13 F N 2.804 123.009 119.950 0.426 0.000 2.403 13 F HA 0.336 4.862 4.527 -0.002 0.000 0.326 13 F C 1.464 177.342 175.800 0.131 0.000 1.081 13 F CA -0.680 57.436 58.000 0.194 0.000 1.041 13 F CB 0.635 39.713 39.000 0.130 0.000 1.234 13 F HN 0.454 nan 8.300 nan 0.000 0.503 14 I N 1.419 122.095 120.570 0.178 0.000 2.229 14 I HA -0.330 3.839 4.170 -0.002 0.000 0.250 14 I C 2.226 178.396 176.117 0.088 0.000 1.096 14 I CA 1.815 63.162 61.300 0.078 0.000 1.358 14 I CB -0.453 37.574 38.000 0.044 0.000 1.047 14 I HN 0.770 nan 8.210 nan 0.000 0.422 15 E N -0.383 119.850 120.200 0.055 0.000 2.097 15 E HA -0.275 4.074 4.350 -0.002 0.000 0.196 15 E C 2.211 178.820 176.600 0.015 0.000 1.000 15 E CA 1.925 58.300 56.400 -0.041 0.000 0.804 15 E CB -0.168 29.423 29.700 -0.183 0.000 0.740 15 E HN 0.664 nan 8.360 nan 0.000 0.454 16 H N -0.473 118.791 119.070 0.323 0.000 2.363 16 H HA -0.026 4.529 4.556 -0.002 0.000 0.301 16 H C 2.367 177.961 175.328 0.443 0.000 1.074 16 H CA 1.359 57.730 56.048 0.539 0.000 1.354 16 H CB -0.205 29.983 29.762 0.710 0.000 1.397 16 H HN 0.264 nan 8.280 nan 0.000 0.516 17 I N 0.564 121.352 120.570 0.364 0.000 2.208 17 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 17 I C 2.273 178.463 176.117 0.123 0.000 1.097 17 I CA 0.638 62.057 61.300 0.199 0.000 1.363 17 I CB -0.197 37.800 38.000 -0.004 0.000 1.051 17 I HN 0.104 nan 8.210 nan 0.000 0.413 18 L N 0.544 121.822 121.223 0.091 0.000 2.012 18 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 18 L C 2.600 179.466 176.870 -0.006 0.000 1.073 18 L CA 1.927 56.789 54.840 0.036 0.000 0.748 18 L CB -1.240 40.839 42.059 0.033 0.000 0.891 18 L HN 0.348 nan 8.230 nan 0.000 0.431 19 Q N -1.431 118.380 119.800 0.018 0.000 2.224 19 Q HA -0.149 4.190 4.340 -0.002 0.000 0.203 19 Q C 1.871 177.738 176.000 -0.222 0.000 0.970 19 Q CA 0.850 56.606 55.803 -0.078 0.000 0.865 19 Q CB 0.138 28.848 28.738 -0.047 0.000 0.922 19 Q HN 0.413 nan 8.270 nan 0.000 0.445 20 I N 0.070 120.514 120.570 -0.211 0.000 2.499 20 I HA 0.007 4.176 4.170 -0.002 0.000 0.243 20 I C 1.114 176.875 176.117 -0.594 0.000 1.085 20 I CA 0.560 61.606 61.300 -0.423 0.000 1.422 20 I CB -0.701 37.062 38.000 -0.394 0.000 1.165 20 I HN 0.114 nan 8.210 nan 0.000 0.440 21 L N 3.322 124.339 121.223 -0.343 0.000 2.380 21 L HA 0.116 4.455 4.340 -0.002 0.000 0.273 21 L C -1.071 175.693 176.870 -0.176 0.000 1.138 21 L CA -1.063 53.587 54.840 -0.316 0.000 0.832 21 L CB 0.556 42.579 42.059 -0.060 0.000 1.124 21 L HN 0.019 nan 8.230 nan 0.000 0.454 22 P HA -0.077 nan 4.420 nan 0.000 0.227 22 P C 0.132 177.382 177.300 -0.084 0.000 1.161 22 P CA 0.587 63.610 63.100 -0.129 0.000 0.788 22 P CB 0.090 31.702 31.700 -0.146 0.000 0.822 23 H N 0.720 119.746 119.070 -0.072 0.000 3.038 23 H HA 0.179 4.734 4.556 -0.001 0.000 0.338 23 H C 1.092 176.406 175.328 -0.023 0.000 1.041 23 H CA 0.879 56.903 56.048 -0.039 0.000 1.394 23 H CB 0.200 29.940 29.762 -0.036 0.000 1.357 23 H HN -0.033 nan 8.280 nan 0.000 0.600 24 R N 1.103 121.662 120.500 0.098 0.000 2.869 24 R HA 0.188 4.527 4.340 -0.002 0.000 0.263 24 R C -0.919 175.446 176.300 0.109 0.000 1.066 24 R CA -1.286 54.869 56.100 0.092 0.000 0.960 24 R CB 0.938 31.275 30.300 0.062 0.000 1.221 24 R HN 0.642 nan 8.270 nan 0.000 0.474 25 Y N 3.717 124.028 120.300 0.018 0.000 2.712 25 Y HA 0.045 4.594 4.550 -0.002 0.000 0.333 25 Y C -1.156 174.748 175.900 0.007 0.000 1.225 25 Y CA -0.366 57.743 58.100 0.014 0.000 1.499 25 Y CB 0.594 39.059 38.460 0.007 0.000 1.288 25 Y HN 0.300 nan 8.280 nan 0.000 0.575 26 P HA 0.159 nan 4.420 nan 0.000 0.250 26 P C -0.525 176.568 177.300 -0.346 0.000 1.808 26 P CA 0.133 62.647 63.100 -0.978 0.000 1.117 26 P CB 0.339 31.258 31.700 -1.303 0.000 1.602 27 M N 0.134 119.652 119.600 -0.136 0.000 2.596 27 M HA 0.230 4.709 4.480 -0.002 0.000 0.364 27 M C -0.175 176.164 176.300 0.066 0.000 1.158 27 M CA -0.591 54.699 55.300 -0.017 0.000 0.940 27 M CB 0.452 33.071 32.600 0.031 0.000 1.388 27 M HN 0.004 nan 8.290 nan 0.000 0.522 28 L N 1.921 123.175 121.223 0.051 0.000 2.297 28 L HA 0.410 4.749 4.340 -0.002 0.000 0.277 28 L C -0.266 176.619 176.870 0.025 0.000 1.040 28 L CA 0.243 55.110 54.840 0.045 0.000 0.867 28 L CB 0.249 42.352 42.059 0.075 0.000 1.244 28 L HN 0.228 nan 8.230 nan 0.000 0.433 29 L N 5.967 127.186 121.223 -0.007 0.000 3.073 29 L HA 0.423 4.762 4.340 -0.002 0.000 0.242 29 L C -0.755 176.156 176.870 0.069 0.000 1.317 29 L CA -0.312 54.565 54.840 0.063 0.000 1.081 29 L CB 0.056 42.201 42.059 0.144 0.000 1.456 29 L HN 0.304 nan 8.230 nan 0.000 0.525 30 V N -1.156 118.757 119.914 -0.001 0.000 2.577 30 V HA 0.199 4.318 4.120 -0.002 0.000 0.294 30 V C -0.179 175.857 176.094 -0.096 0.000 1.052 30 V CA -0.517 61.773 62.300 -0.017 0.000 0.891 30 V CB 2.063 33.814 31.823 -0.120 0.000 1.017 30 V HN 0.166 nan 8.190 nan 0.000 0.436 31 D N 2.639 122.944 120.400 -0.158 0.000 2.216 31 D HA 0.121 4.760 4.640 -0.002 0.000 0.208 31 D C 0.865 176.983 176.300 -0.303 0.000 0.960 31 D CA 0.671 54.552 54.000 -0.199 0.000 0.861 31 D CB 1.000 41.675 40.800 -0.209 0.000 0.985 31 D HN 0.422 nan 8.370 nan 0.000 0.493 32 R N 0.036 120.217 120.500 -0.531 0.000 2.707 32 R HA 0.383 4.722 4.340 -0.002 0.000 0.272 32 R C -1.616 174.414 176.300 -0.450 0.000 1.011 32 R CA -0.608 55.165 56.100 -0.545 0.000 0.893 32 R CB 2.012 31.880 30.300 -0.719 0.000 1.233 32 R HN -0.205 nan 8.270 nan 0.000 0.464 33 I N 3.357 123.706 120.570 -0.368 0.000 2.354 33 I HA 0.132 4.301 4.170 -0.002 0.000 0.286 33 I C 1.546 177.570 176.117 -0.155 0.000 1.007 33 I CA -0.232 60.917 61.300 -0.252 0.000 1.167 33 I CB 1.225 39.057 38.000 -0.281 0.000 1.320 33 I HN 0.880 nan 8.210 nan 0.000 0.458 34 T N 1.820 116.342 114.554 -0.053 0.000 2.937 34 T HA 0.100 4.449 4.350 -0.002 0.000 0.260 34 T C 0.599 175.290 174.700 -0.015 0.000 1.051 34 T CA 0.613 62.704 62.100 -0.015 0.000 1.141 34 T CB 0.696 69.589 68.868 0.042 0.000 0.879 34 T HN 0.611 nan 8.240 nan 0.000 0.459 35 E N -0.673 119.534 120.200 0.011 0.000 2.372 35 E HA 0.621 4.970 4.350 -0.002 0.000 0.279 35 E C -2.275 174.376 176.600 0.085 0.000 0.946 35 E CA -0.885 55.542 56.400 0.044 0.000 0.769 35 E CB 2.497 32.224 29.700 0.045 0.000 1.230 35 E HN 0.319 nan 8.360 nan 0.000 0.442 36 L N 2.397 123.692 121.223 0.120 0.000 2.513 36 L HA 0.486 4.825 4.340 -0.002 0.000 0.261 36 L C -2.009 174.937 176.870 0.127 0.000 0.945 36 L CA -0.258 54.672 54.840 0.149 0.000 0.848 36 L CB 2.082 44.291 42.059 0.250 0.000 1.334 36 L HN 0.583 nan 8.230 nan 0.000 0.407 37 Q N 3.470 123.334 119.800 0.107 0.000 2.294 37 Q HA 0.590 4.929 4.340 -0.002 0.000 0.264 37 Q C -0.426 175.625 176.000 0.085 0.000 0.992 37 Q CA -0.452 55.406 55.803 0.091 0.000 0.747 37 Q CB 2.295 31.081 28.738 0.080 0.000 1.262 37 Q HN 0.802 nan 8.270 nan 0.000 0.452 38 A N 2.821 125.686 122.820 0.075 0.000 2.592 38 A HA -0.084 4.235 4.320 -0.002 0.000 0.250 38 A C 0.230 177.868 177.584 0.089 0.000 1.017 38 A CA 0.862 52.935 52.037 0.061 0.000 0.794 38 A CB -0.437 18.592 19.000 0.050 0.000 0.917 38 A HN 1.035 nan 8.150 nan 0.000 0.515 39 N N 0.488 119.265 118.700 0.129 0.000 2.732 39 N HA -0.258 4.481 4.740 -0.002 0.000 0.250 39 N C 0.608 176.227 175.510 0.182 0.000 1.097 39 N CA 2.079 55.245 53.050 0.194 0.000 0.812 39 N CB -1.077 37.480 38.487 0.117 0.000 1.148 39 N HN 0.878 nan 8.380 nan 0.000 0.572 40 Q N -0.447 119.440 119.800 0.144 0.000 2.505 40 Q HA 0.261 4.600 4.340 -0.002 0.000 0.184 40 Q C 0.188 176.262 176.000 0.122 0.000 0.878 40 Q CA 0.231 56.106 55.803 0.120 0.000 0.811 40 Q CB 0.555 29.348 28.738 0.093 0.000 1.118 40 Q HN 0.431 nan 8.270 nan 0.000 0.605 41 K N -0.237 120.228 120.400 0.108 0.000 2.466 41 K HA 0.688 5.007 4.320 -0.002 0.000 0.260 41 K C -1.379 175.282 176.600 0.100 0.000 1.011 41 K CA -0.751 55.601 56.287 0.108 0.000 0.871 41 K CB 2.228 34.791 32.500 0.105 0.000 1.404 41 K HN 0.314 nan 8.250 nan 0.000 0.450 42 I N 0.880 121.507 120.570 0.095 0.000 2.722 42 I HA 0.371 4.540 4.170 -0.002 0.000 0.292 42 I C -1.950 174.192 176.117 0.042 0.000 1.267 42 I CA -0.961 60.385 61.300 0.077 0.000 1.036 42 I CB 2.332 40.379 38.000 0.078 0.000 1.281 42 I HN 0.493 nan 8.210 nan 0.000 0.423 43 V N 6.776 126.692 119.914 0.005 0.000 2.483 43 V HA 0.947 5.066 4.120 -0.002 0.000 0.297 43 V C -0.129 175.929 176.094 -0.060 0.000 1.027 43 V CA -0.179 62.063 62.300 -0.096 0.000 0.855 43 V CB 1.089 32.850 31.823 -0.105 0.000 0.995 43 V HN 0.892 nan 8.190 nan 0.000 0.424 44 A N 4.414 127.212 122.820 -0.037 0.000 2.567 44 A HA 1.069 5.388 4.320 -0.002 0.000 0.289 44 A C -1.608 176.061 177.584 0.140 0.000 1.177 44 A CA -0.626 51.417 52.037 0.011 0.000 0.694 44 A CB 2.229 21.193 19.000 -0.059 0.000 1.292 44 A HN 1.526 nan 8.150 nan 0.000 0.425 45 Y N -1.355 118.927 120.300 -0.031 0.000 2.638 45 Y HA 0.807 5.356 4.550 -0.001 0.000 0.335 45 Y C -0.972 174.896 175.900 -0.054 0.000 1.155 45 Y CA -1.016 57.011 58.100 -0.122 0.000 1.046 45 Y CB 1.495 39.854 38.460 -0.167 0.000 1.303 45 Y HN 0.723 nan 8.280 nan 0.000 0.460 46 K N 2.548 122.962 120.400 0.024 0.000 2.507 46 K HA 0.400 4.718 4.320 -0.002 0.000 0.252 46 K C -1.528 175.083 176.600 0.018 0.000 0.943 46 K CA -0.715 55.571 56.287 -0.001 0.000 0.808 46 K CB 1.155 33.685 32.500 0.049 0.000 1.142 46 K HN 0.868 nan 8.250 nan 0.000 0.426 47 N N 3.505 122.250 118.700 0.075 0.000 2.530 47 N HA 0.200 4.939 4.740 -0.002 0.000 0.273 47 N C -0.443 175.051 175.510 -0.027 0.000 1.173 47 N CA -0.026 53.063 53.050 0.066 0.000 0.967 47 N CB 0.604 39.160 38.487 0.115 0.000 1.109 47 N HN 0.463 nan 8.380 nan 0.000 0.453 48 I N 1.045 121.595 120.570 -0.033 0.000 2.362 48 I HA 0.254 4.423 4.170 -0.002 0.000 0.289 48 I C 0.819 177.008 176.117 0.119 0.000 0.994 48 I CA -0.293 61.004 61.300 -0.006 0.000 1.158 48 I CB 0.863 38.834 38.000 -0.048 0.000 1.315 48 I HN 0.303 nan 8.210 nan 0.000 0.451 49 T N 4.138 118.825 114.554 0.221 0.000 2.907 49 T HA 0.391 4.739 4.350 -0.002 0.000 0.290 49 T C 0.522 175.405 174.700 0.306 0.000 1.066 49 T CA -0.355 61.874 62.100 0.215 0.000 1.012 49 T CB 1.174 70.146 68.868 0.174 0.000 1.184 49 T HN 0.355 nan 8.240 nan 0.000 0.522 50 F N 2.281 122.268 119.950 0.061 0.000 2.367 50 F HA 0.254 4.780 4.527 -0.001 0.000 0.298 50 F C 1.619 177.544 175.800 0.210 0.000 1.094 50 F CA 0.707 58.711 58.000 0.007 0.000 1.409 50 F CB -0.020 38.941 39.000 -0.064 0.000 1.064 50 F HN 0.539 nan 8.300 nan 0.000 0.528 51 N N 1.970 120.799 118.700 0.214 0.000 2.715 51 N HA -0.038 4.701 4.740 -0.002 0.000 0.254 51 N C -1.156 174.428 175.510 0.124 0.000 1.306 51 N CA 0.275 53.409 53.050 0.140 0.000 0.956 51 N CB -0.621 37.957 38.487 0.152 0.000 1.296 51 N HN 0.398 nan 8.380 nan 0.000 0.512 52 E N -0.955 119.328 120.200 0.139 0.000 2.199 52 E HA 0.053 4.402 4.350 -0.002 0.000 0.265 52 E C -0.120 176.477 176.600 -0.004 0.000 0.882 52 E CA -0.594 55.867 56.400 0.100 0.000 0.759 52 E CB 1.555 31.303 29.700 0.080 0.000 1.148 52 E HN 0.117 nan 8.360 nan 0.000 0.412 53 D N 1.959 122.357 120.400 -0.003 0.000 2.133 53 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 53 D C 1.679 177.907 176.300 -0.119 0.000 0.997 53 D CA 1.023 55.001 54.000 -0.037 0.000 0.840 53 D CB 0.138 40.939 40.800 0.001 0.000 0.947 53 D HN 0.292 nan 8.370 nan 0.000 0.452 54 V N -0.461 119.318 119.914 -0.226 0.000 2.439 54 V HA -0.259 3.860 4.120 -0.002 0.000 0.253 54 V C 1.853 177.760 176.094 -0.312 0.000 1.074 54 V CA 1.677 63.771 62.300 -0.343 0.000 1.076 54 V CB -0.632 30.876 31.823 -0.524 0.000 0.664 54 V HN 0.296 nan 8.190 nan 0.000 0.461 55 F N -0.097 119.776 119.950 -0.129 0.000 2.604 55 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 55 F C 2.270 177.987 175.800 -0.139 0.000 1.131 55 F CA 0.789 58.701 58.000 -0.146 0.000 1.457 55 F CB -0.272 38.560 39.000 -0.279 0.000 1.095 55 F HN 0.246 nan 8.300 nan 0.000 0.574 56 N N 0.290 119.000 118.700 0.017 0.000 2.166 56 N HA -0.101 4.638 4.740 -0.002 0.000 0.186 56 N C 2.003 177.539 175.510 0.043 0.000 1.019 56 N CA 1.467 54.532 53.050 0.025 0.000 0.856 56 N CB -0.394 38.096 38.487 0.005 0.000 0.993 56 N HN 0.325 nan 8.380 nan 0.000 0.426 57 G N -2.041 106.761 108.800 0.003 0.000 3.192 57 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.239 57 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.239 57 G C -0.145 174.702 174.900 -0.088 0.000 1.084 57 G CA -0.098 44.995 45.100 -0.010 0.000 0.784 57 G HN 0.321 nan 8.290 nan 0.000 0.540 58 H N -0.385 118.525 119.070 -0.266 0.000 2.488 58 H HA 0.567 5.122 4.556 -0.002 0.000 0.237 58 H C -1.498 173.665 175.328 -0.276 0.000 1.395 58 H CA -0.689 54.924 56.048 -0.724 0.000 1.491 58 H CB -0.125 29.214 29.762 -0.705 0.000 1.567 58 H HN 0.002 nan 8.280 nan 0.000 0.508 59 F N 2.694 122.680 119.950 0.060 0.000 2.576 59 F HA 0.426 4.952 4.527 -0.001 0.000 0.313 59 F C -2.142 173.696 175.800 0.064 0.000 1.078 59 F CA -2.736 55.260 58.000 -0.008 0.000 0.921 59 F CB 1.692 40.626 39.000 -0.110 0.000 1.232 59 F HN 0.260 nan 8.300 nan 0.000 0.459 60 P HA -0.010 nan 4.420 nan 0.000 0.262 60 P C -0.423 176.975 177.300 0.163 0.000 1.182 60 P CA 0.581 63.788 63.100 0.179 0.000 0.761 60 P CB 0.481 32.261 31.700 0.134 0.000 0.795 61 N N -0.328 118.466 118.700 0.157 0.000 2.909 61 N HA -0.220 4.518 4.740 -0.002 0.000 0.242 61 N C -0.107 175.465 175.510 0.103 0.000 0.975 61 N CA 1.850 54.965 53.050 0.109 0.000 0.921 61 N CB -1.435 37.093 38.487 0.068 0.000 1.112 61 N HN 0.524 nan 8.380 nan 0.000 0.581 62 K N -0.458 120.037 120.400 0.158 0.000 2.987 62 K HA 0.238 4.557 4.320 -0.002 0.000 0.224 62 K C -3.031 173.704 176.600 0.224 0.000 1.209 62 K CA -1.260 55.115 56.287 0.148 0.000 0.971 62 K CB 1.012 33.574 32.500 0.104 0.000 1.252 62 K HN -0.133 nan 8.250 nan 0.000 0.580 63 P HA 0.123 nan 4.420 nan 0.000 0.264 63 P C -0.592 176.821 177.300 0.187 0.000 1.229 63 P CA -0.093 63.069 63.100 0.103 0.000 0.780 63 P CB 0.437 32.023 31.700 -0.190 0.000 0.808 64 I N 4.900 125.772 120.570 0.503 0.000 2.499 64 I HA 0.248 4.417 4.170 -0.002 0.000 0.288 64 I C -0.049 176.530 176.117 0.770 0.000 1.048 64 I CA -1.294 60.342 61.300 0.559 0.000 1.062 64 I CB 1.262 39.526 38.000 0.441 0.000 1.238 64 I HN 0.209 nan 8.210 nan 0.000 0.426 65 F N 8.522 128.777 119.950 0.508 0.000 2.506 65 F HA 0.371 4.897 4.527 -0.002 0.000 0.371 65 F C -1.810 174.004 175.800 0.022 0.000 1.078 65 F CA -1.826 56.287 58.000 0.188 0.000 1.195 65 F CB 0.532 39.647 39.000 0.190 0.000 1.099 65 F HN 0.268 nan 8.300 nan 0.000 0.548 66 P HA 0.009 nan 4.420 nan 0.000 0.263 66 P C 0.635 177.672 177.300 -0.438 0.000 1.175 66 P CA 0.608 63.269 63.100 -0.733 0.000 0.761 66 P CB 0.700 31.787 31.700 -1.021 0.000 0.794 67 G N 2.525 111.082 108.800 -0.406 0.000 2.418 67 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.217 67 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.217 67 G C 1.386 176.248 174.900 -0.064 0.000 1.158 67 G CA 1.030 45.843 45.100 -0.479 0.000 0.771 67 G HN 0.499 nan 8.290 nan 0.000 0.545 68 V N -0.487 119.330 119.914 -0.163 0.000 2.469 68 V HA -0.108 4.011 4.120 -0.002 0.000 0.251 68 V C 2.626 178.704 176.094 -0.026 0.000 1.064 68 V CA 1.697 63.977 62.300 -0.033 0.000 1.066 68 V CB -0.562 31.187 31.823 -0.124 0.000 0.667 68 V HN 0.346 nan 8.190 nan 0.000 0.461 69 L N -0.673 120.456 121.223 -0.156 0.000 2.240 69 L HA 0.051 4.390 4.340 -0.002 0.000 0.211 69 L C 2.620 179.626 176.870 0.227 0.000 1.106 69 L CA 1.288 56.066 54.840 -0.104 0.000 0.793 69 L CB -0.432 41.299 42.059 -0.547 0.000 0.927 69 L HN 0.280 nan 8.230 nan 0.000 0.446 70 I N -0.662 120.108 120.570 0.333 0.000 2.179 70 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 70 I C 2.502 178.864 176.117 0.408 0.000 1.088 70 I CA 1.031 62.651 61.300 0.533 0.000 1.357 70 I CB -0.343 37.971 38.000 0.524 0.000 1.051 70 I HN -0.001 nan 8.210 nan 0.000 0.409 71 V N 0.902 121.014 119.914 0.330 0.000 2.287 71 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 71 V C 2.579 178.842 176.094 0.282 0.000 1.053 71 V CA 2.302 64.769 62.300 0.278 0.000 1.027 71 V CB -0.674 31.285 31.823 0.227 0.000 0.646 71 V HN 0.444 nan 8.190 nan 0.000 0.447 72 E N 1.023 121.373 120.200 0.251 0.000 2.097 72 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 72 E C 2.175 178.790 176.600 0.024 0.000 1.000 72 E CA 1.852 58.402 56.400 0.250 0.000 0.804 72 E CB -0.912 28.884 29.700 0.160 0.000 0.740 72 E HN 0.486 nan 8.360 nan 0.000 0.454 73 G N 0.026 108.809 108.800 -0.028 0.000 2.418 73 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.217 73 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.217 73 G C 1.603 175.938 174.900 -0.942 0.000 1.158 73 G CA 1.174 46.002 45.100 -0.453 0.000 0.771 73 G HN 0.293 nan 8.290 nan 0.000 0.545 74 M N 0.787 120.059 119.600 -0.547 0.000 2.175 74 M HA 0.112 4.591 4.480 -0.002 0.000 0.264 74 M C 3.007 179.169 176.300 -0.230 0.000 1.063 74 M CA 1.258 56.352 55.300 -0.343 0.000 1.119 74 M CB -0.142 32.465 32.600 0.012 0.000 1.377 74 M HN 0.269 nan 8.290 nan 0.000 0.415 75 A N 0.107 122.825 122.820 -0.169 0.000 1.940 75 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 75 A C 2.046 179.458 177.584 -0.287 0.000 1.176 75 A CA 1.612 53.475 52.037 -0.288 0.000 0.631 75 A CB -0.671 17.986 19.000 -0.572 0.000 0.814 75 A HN 0.576 nan 8.150 nan 0.000 0.446 76 Q N -0.435 119.173 119.800 -0.320 0.000 2.119 76 Q HA -0.087 4.252 4.340 -0.002 0.000 0.201 76 Q C 2.419 178.281 176.000 -0.230 0.000 0.972 76 Q CA 1.525 57.118 55.803 -0.350 0.000 0.847 76 Q CB -0.145 28.303 28.738 -0.484 0.000 0.903 76 Q HN 0.670 nan 8.270 nan 0.000 0.433 77 S N 0.482 116.021 115.700 -0.268 0.000 2.355 77 S HA -0.117 4.352 4.470 -0.002 0.000 0.222 77 S C 1.989 176.557 174.600 -0.053 0.000 1.031 77 S CA 1.135 59.243 58.200 -0.155 0.000 0.993 77 S CB -0.626 62.465 63.200 -0.181 0.000 0.859 77 S HN 0.624 nan 8.310 nan 0.000 0.453 78 G N 1.417 110.165 108.800 -0.086 0.000 2.440 78 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.218 78 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.218 78 G C 1.464 176.291 174.900 -0.121 0.000 1.154 78 G CA 1.058 46.117 45.100 -0.068 0.000 0.767 78 G HN 0.563 nan 8.290 nan 0.000 0.552 79 G N 0.469 109.214 108.800 -0.092 0.000 2.476 79 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 79 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 79 G C 1.615 176.581 174.900 0.109 0.000 1.164 79 G CA 1.020 46.121 45.100 0.002 0.000 0.768 79 G HN 0.367 nan 8.290 nan 0.000 0.560 80 F N 1.000 120.897 119.950 -0.088 0.000 2.065 80 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 80 F C 2.400 178.112 175.800 -0.146 0.000 1.112 80 F CA 1.807 59.730 58.000 -0.128 0.000 1.212 80 F CB -0.461 38.425 39.000 -0.191 0.000 0.975 80 F HN 0.128 nan 8.300 nan 0.000 0.476 81 L N 0.882 122.098 121.223 -0.012 0.000 2.013 81 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 81 L C 2.419 178.991 176.870 -0.497 0.000 1.073 81 L CA 2.298 57.040 54.840 -0.164 0.000 0.753 81 L CB -1.451 40.564 42.059 -0.074 0.000 0.890 81 L HN 0.215 nan 8.230 nan 0.000 0.432 82 A N -1.204 121.159 122.820 -0.761 0.000 1.877 82 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 82 A C 2.134 179.132 177.584 -0.977 0.000 1.186 82 A CA 1.810 52.912 52.037 -1.559 0.000 0.620 82 A CB -1.097 16.778 19.000 -1.876 0.000 0.822 82 A HN 0.458 nan 8.150 nan 0.000 0.443 83 F N 1.135 120.718 119.950 -0.611 0.000 2.046 83 F HA -0.230 4.296 4.527 -0.002 0.000 0.297 83 F C 3.083 178.703 175.800 -0.299 0.000 1.123 83 F CA 2.340 60.162 58.000 -0.296 0.000 1.199 83 F CB -0.923 37.931 39.000 -0.244 0.000 0.972 83 F HN 0.378 nan 8.300 nan 0.000 0.474 84 T N -3.401 110.986 114.554 -0.278 0.000 2.881 84 T HA -0.158 4.191 4.350 -0.002 0.000 0.270 84 T C 2.072 176.667 174.700 -0.175 0.000 1.068 84 T CA 1.560 63.507 62.100 -0.255 0.000 1.131 84 T CB -0.696 67.916 68.868 -0.426 0.000 0.871 84 T HN 0.142 nan 8.240 nan 0.000 0.479 85 S N 1.208 116.742 115.700 -0.277 0.000 2.345 85 S HA 0.118 4.587 4.470 -0.002 0.000 0.219 85 S C 1.844 176.312 174.600 -0.220 0.000 1.031 85 S CA 0.620 58.706 58.200 -0.191 0.000 0.984 85 S CB -0.516 62.580 63.200 -0.174 0.000 0.874 85 S HN 0.247 nan 8.310 nan 0.000 0.451 86 L N 0.233 121.192 121.223 -0.441 0.000 2.042 86 L HA -0.039 4.300 4.340 -0.002 0.000 0.210 86 L C 1.213 177.633 176.870 -0.749 0.000 1.076 86 L CA 1.616 55.990 54.840 -0.777 0.000 0.749 86 L CB -0.466 40.645 42.059 -1.580 0.000 0.893 86 L HN 0.531 nan 8.230 nan 0.000 0.432 87 W N -1.591 119.665 121.300 -0.073 0.000 2.304 87 W HA 0.529 5.189 4.660 -0.001 0.000 0.326 87 W C 0.994 177.492 176.519 -0.035 0.000 0.920 87 W CA 0.331 57.648 57.345 -0.046 0.000 1.518 87 W CB -0.988 28.440 29.460 -0.054 0.000 1.112 87 W HN 0.182 nan 8.180 nan 0.000 0.528 88 G N 2.065 110.939 108.800 0.123 0.000 2.697 88 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.240 88 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.240 88 G C -0.883 174.094 174.900 0.128 0.000 1.346 88 G CA -0.489 44.683 45.100 0.119 0.000 0.887 88 G HN 0.089 nan 8.290 nan 0.000 0.569 89 F N 2.686 122.659 119.950 0.038 0.000 2.541 89 F HA 0.482 5.009 4.527 -0.001 0.000 0.347 89 F C 0.336 176.167 175.800 0.051 0.000 1.242 89 F CA -0.000 58.016 58.000 0.028 0.000 1.123 89 F CB 0.315 39.393 39.000 0.130 0.000 1.354 89 F HN 0.423 nan 8.300 nan 0.000 0.621 90 D N 7.563 127.798 120.400 -0.274 0.000 2.473 90 D HA 0.298 4.937 4.640 -0.002 0.000 0.253 90 D C -2.353 173.755 176.300 -0.320 0.000 1.233 90 D CA -1.946 51.931 54.000 -0.205 0.000 0.908 90 D CB 2.289 43.049 40.800 -0.067 0.000 1.170 90 D HN 0.182 nan 8.370 nan 0.000 0.558 91 P HA 0.028 nan 4.420 nan 0.000 0.224 91 P C 0.997 178.180 177.300 -0.194 0.000 1.157 91 P CA 0.401 63.338 63.100 -0.271 0.000 0.799 91 P CB 0.504 32.081 31.700 -0.205 0.000 0.809 92 E N -0.264 119.840 120.200 -0.161 0.000 2.274 92 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 92 E C 1.547 178.029 176.600 -0.198 0.000 0.996 92 E CA 0.718 57.031 56.400 -0.144 0.000 0.840 92 E CB -0.139 29.498 29.700 -0.105 0.000 0.772 92 E HN 0.075 nan 8.360 nan 0.000 0.491 93 I N 0.688 121.089 120.570 -0.282 0.000 2.585 93 I HA -0.022 4.147 4.170 -0.002 0.000 0.254 93 I C 2.435 178.311 176.117 -0.401 0.000 1.129 93 I CA 0.870 61.902 61.300 -0.446 0.000 1.455 93 I CB -0.952 36.575 38.000 -0.790 0.000 1.111 93 I HN 0.128 nan 8.210 nan 0.000 0.433 94 A N 1.198 123.844 122.820 -0.290 0.000 1.902 94 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 94 A C 2.265 179.763 177.584 -0.143 0.000 1.181 94 A CA 2.080 54.020 52.037 -0.161 0.000 0.623 94 A CB -0.520 18.313 19.000 -0.277 0.000 0.818 94 A HN 0.301 nan 8.150 nan 0.000 0.443 95 K N -0.516 119.788 120.400 -0.160 0.000 2.218 95 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 95 K C 1.437 177.978 176.600 -0.098 0.000 1.046 95 K CA 1.882 58.096 56.287 -0.121 0.000 0.933 95 K CB -0.584 31.850 32.500 -0.110 0.000 0.728 95 K HN 0.309 nan 8.250 nan 0.000 0.454 96 T N -0.111 114.374 114.554 -0.115 0.000 3.273 96 T HA 0.245 4.594 4.350 -0.002 0.000 0.254 96 T C -0.852 173.809 174.700 -0.064 0.000 1.002 96 T CA -0.325 61.717 62.100 -0.096 0.000 0.913 96 T CB -0.149 68.643 68.868 -0.126 0.000 1.056 96 T HN 0.016 nan 8.240 nan 0.000 0.576 97 K N 1.011 121.404 120.400 -0.012 0.000 2.509 97 K HA 0.739 5.058 4.320 -0.002 0.000 0.266 97 K C -0.975 175.686 176.600 0.101 0.000 0.987 97 K CA -0.892 55.437 56.287 0.071 0.000 0.868 97 K CB 1.855 34.471 32.500 0.193 0.000 1.421 97 K HN 0.324 nan 8.250 nan 0.000 0.444 98 I N -2.297 118.337 120.570 0.107 0.000 2.969 98 I HA 0.706 4.875 4.170 -0.002 0.000 0.307 98 I C -1.070 175.113 176.117 0.110 0.000 1.149 98 I CA -1.273 60.062 61.300 0.059 0.000 1.008 98 I CB 2.206 40.198 38.000 -0.013 0.000 1.232 98 I HN 0.116 nan 8.210 nan 0.000 0.435 99 V N 2.823 122.787 119.914 0.083 0.000 2.513 99 V HA 0.842 4.961 4.120 -0.002 0.000 0.299 99 V C 0.188 176.317 176.094 0.059 0.000 1.035 99 V CA -0.368 62.000 62.300 0.113 0.000 0.889 99 V CB 1.413 33.377 31.823 0.234 0.000 0.988 99 V HN 0.955 nan 8.190 nan 0.000 0.440 100 A N 3.945 126.793 122.820 0.047 0.000 2.356 100 A HA 0.800 5.119 4.320 -0.002 0.000 0.310 100 A C -1.010 176.627 177.584 0.088 0.000 1.075 100 A CA -0.464 51.619 52.037 0.078 0.000 0.746 100 A CB 0.789 19.832 19.000 0.071 0.000 1.221 100 A HN 0.588 nan 8.150 nan 0.000 0.443 101 F N 2.422 122.407 119.950 0.058 0.000 2.504 101 F HA 0.254 4.780 4.527 -0.002 0.000 0.369 101 F C 1.417 177.243 175.800 0.043 0.000 1.082 101 F CA 0.326 58.358 58.000 0.053 0.000 1.216 101 F CB 0.948 39.976 39.000 0.047 0.000 1.108 101 F HN 0.656 nan 8.300 nan 0.000 0.554 102 M N 1.314 121.091 119.600 0.296 0.000 2.738 102 M HA 0.103 4.582 4.480 -0.002 0.000 0.256 102 M C 0.306 176.708 176.300 0.171 0.000 1.253 102 M CA 0.721 56.130 55.300 0.181 0.000 1.223 102 M CB 0.269 32.941 32.600 0.120 0.000 1.263 102 M HN 0.631 nan 8.290 nan 0.000 0.521 103 T N -1.091 113.592 114.554 0.214 0.000 2.821 103 T HA 0.719 5.068 4.350 -0.002 0.000 0.306 103 T C -0.956 173.853 174.700 0.183 0.000 1.313 103 T CA -0.894 61.292 62.100 0.143 0.000 1.012 103 T CB 2.257 71.180 68.868 0.092 0.000 1.298 103 T HN 0.119 nan 8.240 nan 0.000 0.502 104 I N 0.676 121.300 120.570 0.091 0.000 2.722 104 I HA 0.567 4.736 4.170 -0.002 0.000 0.295 104 I C -1.340 174.802 176.117 0.042 0.000 1.161 104 I CA -0.825 60.526 61.300 0.085 0.000 1.032 104 I CB 2.428 40.426 38.000 -0.004 0.000 1.244 104 I HN 0.707 nan 8.210 nan 0.000 0.421 105 D N 4.774 125.200 120.400 0.042 0.000 2.661 105 D HA 0.259 4.898 4.640 -0.002 0.000 0.228 105 D C -0.883 175.417 176.300 0.001 0.000 1.210 105 D CA -0.638 53.374 54.000 0.019 0.000 0.826 105 D CB 2.559 43.374 40.800 0.025 0.000 1.542 105 D HN 0.493 nan 8.370 nan 0.000 0.447 106 K N -0.377 120.015 120.400 -0.013 0.000 3.156 106 K HA -0.178 4.141 4.320 -0.002 0.000 0.266 106 K C -0.072 176.487 176.600 -0.069 0.000 0.966 106 K CA 0.119 56.389 56.287 -0.029 0.000 0.719 106 K CB -1.541 30.952 32.500 -0.012 0.000 1.333 106 K HN 0.275 nan 8.250 nan 0.000 0.468 107 V N 0.365 120.209 119.914 -0.116 0.000 2.465 107 V HA 0.471 4.590 4.120 -0.002 0.000 0.279 107 V C -0.219 175.658 176.094 -0.360 0.000 1.045 107 V CA -0.269 61.876 62.300 -0.259 0.000 0.938 107 V CB 1.350 32.979 31.823 -0.324 0.000 0.986 107 V HN 0.265 nan 8.190 nan 0.000 0.467 108 K N 5.817 125.972 120.400 -0.408 0.000 2.397 108 K HA 0.604 4.923 4.320 -0.002 0.000 0.253 108 K C -1.377 175.004 176.600 -0.365 0.000 0.932 108 K CA -0.096 56.018 56.287 -0.290 0.000 0.795 108 K CB 1.891 34.330 32.500 -0.102 0.000 1.159 108 K HN 0.654 nan 8.250 nan 0.000 0.424 109 F N 3.014 123.004 119.950 0.067 0.000 2.347 109 F HA 0.401 4.927 4.527 -0.002 0.000 0.366 109 F C 1.323 177.166 175.800 0.071 0.000 1.107 109 F CA -0.569 57.478 58.000 0.079 0.000 1.058 109 F CB 1.395 40.447 39.000 0.088 0.000 1.236 109 F HN 0.396 nan 8.300 nan 0.000 0.456 110 R N 2.301 122.924 120.500 0.204 0.000 2.075 110 R HA 0.328 4.667 4.340 -0.002 0.000 0.220 110 R C 0.042 176.423 176.300 0.135 0.000 1.118 110 R CA 0.783 56.965 56.100 0.137 0.000 0.986 110 R CB 0.422 30.776 30.300 0.090 0.000 0.884 110 R HN 0.444 nan 8.270 nan 0.000 0.439 111 I N 2.348 123.008 120.570 0.151 0.000 2.582 111 I HA 0.302 4.471 4.170 -0.002 0.000 0.292 111 I C -2.394 173.815 176.117 0.154 0.000 1.066 111 I CA -2.755 58.622 61.300 0.127 0.000 1.053 111 I CB 2.505 40.563 38.000 0.097 0.000 1.241 111 I HN -0.110 nan 8.210 nan 0.000 0.421 112 P HA 0.162 nan 4.420 nan 0.000 0.275 112 P C -0.734 176.666 177.300 0.167 0.000 1.227 112 P CA -0.164 63.031 63.100 0.159 0.000 0.781 112 P CB 1.356 33.139 31.700 0.139 0.000 0.906 113 V N 3.351 123.397 119.914 0.220 0.000 2.481 113 V HA 0.508 4.627 4.120 -0.002 0.000 0.286 113 V C 0.953 177.208 176.094 0.268 0.000 1.042 113 V CA -0.011 62.421 62.300 0.221 0.000 0.928 113 V CB 1.181 33.165 31.823 0.269 0.000 0.986 113 V HN 0.876 nan 8.190 nan 0.000 0.462 114 T N 2.789 117.455 114.554 0.187 0.000 2.865 114 T HA 0.627 4.976 4.350 -0.002 0.000 0.294 114 T C -3.165 171.584 174.700 0.082 0.000 1.119 114 T CA -2.506 59.682 62.100 0.147 0.000 1.007 114 T CB 2.096 71.008 68.868 0.074 0.000 1.225 114 T HN 0.350 nan 8.240 nan 0.000 0.515 115 P HA 0.343 nan 4.420 nan 0.000 0.264 115 P C 1.091 178.402 177.300 0.018 0.000 1.183 115 P CA 1.573 64.664 63.100 -0.014 0.000 0.763 115 P CB 0.264 31.916 31.700 -0.081 0.000 0.807 116 G N 2.321 111.142 108.800 0.036 0.000 2.424 116 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.207 116 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.207 116 G C -0.102 174.803 174.900 0.009 0.000 1.061 116 G CA -0.396 44.716 45.100 0.020 0.000 0.657 116 G HN 0.503 nan 8.290 nan 0.000 0.508 117 D N 0.954 121.360 120.400 0.010 0.000 2.423 117 D HA 0.400 5.039 4.640 -0.002 0.000 0.238 117 D C 0.810 177.088 176.300 -0.036 0.000 1.142 117 D CA 0.197 54.191 54.000 -0.009 0.000 0.884 117 D CB 0.703 41.507 40.800 0.006 0.000 1.199 117 D HN 0.518 nan 8.370 nan 0.000 0.438 118 R N 2.352 122.813 120.500 -0.065 0.000 2.233 118 R HA 0.253 4.592 4.340 -0.002 0.000 0.334 118 R C -0.902 175.322 176.300 -0.126 0.000 1.037 118 R CA -0.811 55.228 56.100 -0.100 0.000 0.920 118 R CB 0.113 30.303 30.300 -0.183 0.000 1.137 118 R HN 0.197 nan 8.270 nan 0.000 0.492 119 L N 4.083 125.213 121.223 -0.155 0.000 2.407 119 L HA 0.214 4.553 4.340 -0.002 0.000 0.282 119 L C -0.361 176.266 176.870 -0.406 0.000 1.110 119 L CA 0.599 55.268 54.840 -0.284 0.000 0.863 119 L CB 0.755 42.575 42.059 -0.399 0.000 1.207 119 L HN 0.637 nan 8.230 nan 0.000 0.454 120 E N 4.226 124.251 120.200 -0.291 0.000 2.156 120 E HA 0.260 4.609 4.350 -0.002 0.000 0.279 120 E C -1.452 175.009 176.600 -0.231 0.000 0.965 120 E CA -0.609 55.654 56.400 -0.228 0.000 0.789 120 E CB 0.727 30.397 29.700 -0.050 0.000 1.098 120 E HN 0.568 nan 8.360 nan 0.000 0.397 121 Y N 2.451 122.720 120.300 -0.052 0.000 2.361 121 Y HA 0.330 4.879 4.550 -0.002 0.000 0.332 121 Y C 0.127 175.892 175.900 -0.225 0.000 1.101 121 Y CA -0.776 57.305 58.100 -0.032 0.000 1.137 121 Y CB 1.326 39.777 38.460 -0.015 0.000 1.207 121 Y HN 0.424 nan 8.280 nan 0.000 0.463 122 H N 4.397 123.592 119.070 0.208 0.000 2.924 122 H HA 0.500 5.055 4.556 -0.002 0.000 0.333 122 H C -1.521 173.877 175.328 0.116 0.000 0.979 122 H CA -0.644 55.483 56.048 0.131 0.000 1.326 122 H CB 1.804 31.622 29.762 0.092 0.000 1.600 122 H HN 0.544 nan 8.280 nan 0.000 0.520 123 L N 2.825 124.157 121.223 0.182 0.000 2.445 123 L HA 0.288 4.627 4.340 -0.002 0.000 0.262 123 L C -0.202 176.744 176.870 0.127 0.000 0.974 123 L CA -0.644 54.281 54.840 0.141 0.000 0.822 123 L CB 2.707 44.829 42.059 0.105 0.000 1.339 123 L HN 0.644 nan 8.230 nan 0.000 0.409 124 E N 1.339 121.610 120.200 0.119 0.000 2.244 124 E HA 0.699 5.048 4.350 -0.002 0.000 0.266 124 E C -1.361 175.313 176.600 0.123 0.000 0.914 124 E CA -1.039 55.429 56.400 0.113 0.000 0.794 124 E CB 2.301 32.057 29.700 0.094 0.000 1.210 124 E HN 0.180 nan 8.360 nan 0.000 0.414 125 V N 3.663 123.663 119.914 0.143 0.000 2.488 125 V HA 0.040 4.159 4.120 -0.002 0.000 0.277 125 V C 1.036 177.192 176.094 0.103 0.000 1.046 125 V CA -0.171 62.231 62.300 0.169 0.000 0.986 125 V CB 0.602 32.573 31.823 0.247 0.000 0.989 125 V HN 0.726 nan 8.190 nan 0.000 0.475 126 L N 3.237 124.508 121.223 0.080 0.000 2.249 126 L HA 0.327 4.666 4.340 -0.002 0.000 0.207 126 L C 0.911 177.773 176.870 -0.014 0.000 1.090 126 L CA 0.684 55.544 54.840 0.034 0.000 0.802 126 L CB -0.023 42.057 42.059 0.035 0.000 0.947 126 L HN 0.637 nan 8.230 nan 0.000 0.453 127 K N 0.041 120.423 120.400 -0.030 0.000 2.622 127 K HA 0.274 4.593 4.320 -0.002 0.000 0.263 127 K C -1.833 174.644 176.600 -0.205 0.000 0.947 127 K CA -0.578 55.623 56.287 -0.145 0.000 0.885 127 K CB 1.408 33.834 32.500 -0.125 0.000 1.362 127 K HN 0.183 nan 8.250 nan 0.000 0.413 128 H N 0.948 119.742 119.070 -0.460 0.000 2.954 128 H HA 0.659 5.214 4.556 -0.002 0.000 0.361 128 H C -1.580 173.350 175.328 -0.662 0.000 1.122 128 H CA -0.880 54.660 56.048 -0.846 0.000 1.217 128 H CB 1.927 30.584 29.762 -1.842 0.000 1.776 128 H HN 0.281 nan 8.280 nan 0.000 0.533 129 K N 3.066 123.203 120.400 -0.439 0.000 2.729 129 K HA 0.452 4.771 4.320 -0.002 0.000 0.269 129 K C 0.440 176.944 176.600 -0.159 0.000 1.065 129 K CA 0.506 56.632 56.287 -0.269 0.000 1.000 129 K CB 0.999 33.368 32.500 -0.218 0.000 1.283 129 K HN 1.267 nan 8.250 nan 0.000 0.491 130 G N 3.471 112.208 108.800 -0.106 0.000 2.527 130 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.262 130 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.262 130 G C 0.629 175.559 174.900 0.051 0.000 1.153 130 G CA 0.151 45.232 45.100 -0.032 0.000 0.954 130 G HN 0.391 nan 8.290 nan 0.000 0.552 131 M N 0.637 120.279 119.600 0.070 0.000 2.541 131 M HA 0.358 4.837 4.480 -0.002 0.000 0.252 131 M C 1.407 177.847 176.300 0.233 0.000 1.125 131 M CA 0.637 56.011 55.300 0.124 0.000 1.091 131 M CB -0.504 32.136 32.600 0.065 0.000 1.420 131 M HN 0.359 nan 8.290 nan 0.000 0.486 132 I N 0.301 120.958 120.570 0.145 0.000 2.352 132 I HA 0.074 4.243 4.170 -0.002 0.000 0.290 132 I C -1.020 175.164 176.117 0.111 0.000 1.036 132 I CA -0.232 61.145 61.300 0.129 0.000 1.336 132 I CB 0.426 38.443 38.000 0.030 0.000 1.407 132 I HN 0.104 nan 8.210 nan 0.000 0.497 133 W N 4.974 126.249 121.300 -0.041 0.000 2.736 133 W HA 0.536 5.195 4.660 -0.002 0.000 0.335 133 W C -0.270 176.243 176.519 -0.011 0.000 1.059 133 W CA -0.515 56.819 57.345 -0.017 0.000 1.226 133 W CB 1.366 30.786 29.460 -0.067 0.000 1.416 133 W HN 0.329 nan 8.180 nan 0.000 0.505 134 Q N 2.184 122.094 119.800 0.183 0.000 2.340 134 Q HA 0.705 5.044 4.340 -0.002 0.000 0.268 134 Q C -1.066 175.020 176.000 0.144 0.000 1.031 134 Q CA -0.729 55.147 55.803 0.120 0.000 0.804 134 Q CB 2.177 30.946 28.738 0.050 0.000 1.286 134 Q HN 0.456 nan 8.270 nan 0.000 0.448 135 V N -0.462 119.526 119.914 0.123 0.000 3.114 135 V HA 1.050 5.169 4.120 -0.002 0.000 0.308 135 V C -0.579 175.571 176.094 0.094 0.000 1.168 135 V CA -0.524 61.847 62.300 0.118 0.000 1.015 135 V CB 1.856 33.750 31.823 0.119 0.000 1.050 135 V HN 0.771 nan 8.190 nan 0.000 0.433 136 G N -0.652 108.202 108.800 0.091 0.000 2.659 136 G HA2 0.973 4.932 3.960 -0.002 0.000 0.296 136 G HA3 0.973 4.932 3.960 -0.002 0.000 0.296 136 G C -0.378 174.577 174.900 0.091 0.000 1.369 136 G CA -0.080 45.069 45.100 0.081 0.000 0.937 136 G HN 1.868 nan 8.290 nan 0.000 0.485 137 G N -0.891 107.965 108.800 0.092 0.000 2.360 137 G HA2 0.741 4.700 3.960 -0.002 0.000 0.276 137 G HA3 0.741 4.700 3.960 -0.002 0.000 0.276 137 G C -0.430 174.539 174.900 0.115 0.000 1.256 137 G CA 0.789 45.957 45.100 0.114 0.000 0.890 137 G HN 1.636 nan 8.290 nan 0.000 0.486 138 T N -2.451 112.198 114.554 0.159 0.000 2.864 138 T HA 0.881 5.230 4.350 -0.002 0.000 0.289 138 T C -0.409 174.437 174.700 0.244 0.000 1.082 138 T CA 0.059 62.249 62.100 0.151 0.000 1.009 138 T CB 1.778 70.694 68.868 0.080 0.000 1.234 138 T HN 2.152 nan 8.240 nan 0.000 0.526 139 A N 0.872 123.818 122.820 0.209 0.000 2.330 139 A HA 0.727 5.046 4.320 -0.002 0.000 0.313 139 A C -0.653 177.019 177.584 0.146 0.000 1.124 139 A CA -0.791 51.375 52.037 0.214 0.000 0.774 139 A CB 1.119 20.262 19.000 0.239 0.000 1.198 139 A HN 0.773 nan 8.150 nan 0.000 0.465 140 Q N 0.794 120.672 119.800 0.129 0.000 2.375 140 Q HA 0.654 4.993 4.340 -0.002 0.000 0.271 140 Q C -1.409 174.607 176.000 0.025 0.000 1.074 140 Q CA -0.900 54.954 55.803 0.084 0.000 0.808 140 Q CB 3.000 31.800 28.738 0.103 0.000 1.327 140 Q HN 0.468 nan 8.270 nan 0.000 0.441 141 V N 2.100 122.023 119.914 0.017 0.000 2.483 141 V HA 0.130 4.249 4.120 -0.002 0.000 0.297 141 V C -0.142 175.948 176.094 -0.008 0.000 1.027 141 V CA -0.360 61.935 62.300 -0.008 0.000 0.855 141 V CB 1.587 33.415 31.823 0.007 0.000 0.995 141 V HN 0.944 nan 8.190 nan 0.000 0.424 142 D N 3.990 124.374 120.400 -0.026 0.000 2.811 142 D HA -0.210 4.429 4.640 -0.002 0.000 0.231 142 D C 1.295 177.587 176.300 -0.014 0.000 1.157 142 D CA 2.339 56.325 54.000 -0.024 0.000 0.716 142 D CB -1.003 39.787 40.800 -0.018 0.000 1.077 142 D HN 1.440 nan 8.370 nan 0.000 0.428 143 G N -1.079 107.715 108.800 -0.009 0.000 2.383 143 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.229 143 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.229 143 G C 0.336 175.228 174.900 -0.014 0.000 1.089 143 G CA 0.356 45.447 45.100 -0.014 0.000 0.640 143 G HN 0.582 nan 8.290 nan 0.000 0.510 144 K N 1.036 121.435 120.400 -0.001 0.000 2.412 144 K HA 0.455 4.774 4.320 -0.002 0.000 0.281 144 K C 0.357 176.966 176.600 0.016 0.000 1.027 144 K CA -0.349 55.943 56.287 0.007 0.000 0.989 144 K CB 2.089 34.599 32.500 0.017 0.000 0.935 144 K HN 0.065 nan 8.250 nan 0.000 0.475 145 V N 4.987 124.909 119.914 0.013 0.000 2.400 145 V HA -0.080 4.039 4.120 -0.002 0.000 0.263 145 V C 1.349 177.476 176.094 0.056 0.000 1.026 145 V CA 0.242 62.557 62.300 0.026 0.000 1.077 145 V CB 0.491 32.322 31.823 0.013 0.000 1.054 145 V HN 0.653 nan 8.190 nan 0.000 0.477 146 V N 4.431 124.393 119.914 0.080 0.000 2.591 146 V HA 0.220 4.339 4.120 -0.002 0.000 0.249 146 V C 0.936 177.121 176.094 0.151 0.000 1.053 146 V CA 1.487 63.857 62.300 0.117 0.000 1.068 146 V CB -0.384 31.517 31.823 0.129 0.000 0.689 146 V HN 0.919 nan 8.190 nan 0.000 0.462 147 A N -0.725 122.173 122.820 0.129 0.000 2.612 147 A HA 0.702 5.021 4.320 -0.002 0.000 0.293 147 A C -1.159 176.445 177.584 0.034 0.000 1.075 147 A CA -0.673 51.417 52.037 0.089 0.000 0.680 147 A CB 1.362 20.465 19.000 0.171 0.000 1.279 147 A HN 0.243 nan 8.150 nan 0.000 0.411 148 E N -0.344 119.823 120.200 -0.054 0.000 2.227 148 E HA 0.742 5.091 4.350 -0.002 0.000 0.268 148 E C -0.477 176.074 176.600 -0.081 0.000 0.907 148 E CA -0.683 55.694 56.400 -0.039 0.000 0.786 148 E CB 2.349 32.023 29.700 -0.044 0.000 1.191 148 E HN 1.214 nan 8.360 nan 0.000 0.411 149 A N 2.272 125.084 122.820 -0.013 0.000 2.605 149 A HA 0.560 4.879 4.320 -0.002 0.000 0.294 149 A C -1.535 176.074 177.584 0.042 0.000 1.062 149 A CA -0.631 51.404 52.037 -0.004 0.000 0.682 149 A CB 1.866 20.885 19.000 0.032 0.000 1.278 149 A HN 0.619 nan 8.150 nan 0.000 0.410 150 E N 0.043 120.273 120.200 0.049 0.000 2.292 150 E HA 0.703 5.052 4.350 -0.002 0.000 0.272 150 E C -1.513 175.151 176.600 0.107 0.000 0.881 150 E CA -0.585 55.856 56.400 0.069 0.000 0.754 150 E CB 1.917 31.644 29.700 0.045 0.000 1.201 150 E HN 1.228 nan 8.360 nan 0.000 0.425 151 L N 0.880 122.180 121.223 0.129 0.000 2.710 151 L HA 0.647 4.986 4.340 -0.002 0.000 0.260 151 L C -1.797 175.157 176.870 0.140 0.000 0.993 151 L CA -0.862 54.092 54.840 0.191 0.000 0.877 151 L CB 1.728 43.997 42.059 0.350 0.000 1.461 151 L HN 0.372 nan 8.230 nan 0.000 0.413 152 K N 1.458 121.952 120.400 0.155 0.000 2.376 152 K HA 0.943 5.262 4.320 -0.002 0.000 0.257 152 K C -1.408 175.245 176.600 0.089 0.000 0.939 152 K CA -0.245 56.108 56.287 0.110 0.000 0.809 152 K CB 1.920 34.477 32.500 0.096 0.000 1.121 152 K HN 1.112 nan 8.250 nan 0.000 0.425 153 A N 4.274 127.115 122.820 0.036 0.000 2.469 153 A HA 0.759 5.078 4.320 -0.002 0.000 0.299 153 A C -1.016 176.594 177.584 0.043 0.000 1.098 153 A CA -1.076 50.942 52.037 -0.031 0.000 0.737 153 A CB 1.367 20.229 19.000 -0.229 0.000 1.312 153 A HN 0.870 nan 8.150 nan 0.000 0.414 154 M N 0.612 120.229 119.600 0.029 0.000 2.591 154 M HA 0.770 5.249 4.480 -0.002 0.000 0.306 154 M C -1.692 174.610 176.300 0.003 0.000 1.190 154 M CA -0.462 54.866 55.300 0.047 0.000 0.889 154 M CB 1.640 34.274 32.600 0.056 0.000 1.728 154 M HN 0.442 nan 8.290 nan 0.000 0.458 155 I N 2.645 123.199 120.570 -0.027 0.000 2.312 155 I HA 0.635 4.804 4.170 -0.002 0.000 0.290 155 I C -0.188 175.933 176.117 0.007 0.000 1.008 155 I CA -0.595 60.658 61.300 -0.078 0.000 1.226 155 I CB 1.372 39.212 38.000 -0.267 0.000 1.371 155 I HN 0.908 nan 8.210 nan 0.000 0.468 156 A N 6.096 128.933 122.820 0.028 0.000 2.356 156 A HA 0.550 4.869 4.320 -0.002 0.000 0.323 156 A C -0.298 177.303 177.584 0.030 0.000 1.119 156 A CA -0.674 51.383 52.037 0.033 0.000 0.790 156 A CB 1.178 20.196 19.000 0.029 0.000 1.273 156 A HN 0.597 nan 8.150 nan 0.000 0.452 157 E N 0.715 120.927 120.200 0.020 0.000 2.324 157 E HA 0.054 4.403 4.350 -0.002 0.000 0.271 157 E C 0.941 177.539 176.600 -0.002 0.000 1.028 157 E CA -0.045 56.357 56.400 0.003 0.000 0.890 157 E CB 1.000 30.699 29.700 -0.001 0.000 1.004 157 E HN 0.698 nan 8.360 nan 0.000 0.431 158 R N 3.096 123.590 120.500 -0.011 0.000 2.127 158 R HA -0.149 4.190 4.340 -0.002 0.000 0.238 158 R C 0.073 176.363 176.300 -0.016 0.000 1.134 158 R CA 1.173 57.264 56.100 -0.016 0.000 0.975 158 R CB 0.147 30.431 30.300 -0.026 0.000 0.865 158 R HN 0.703 nan 8.270 nan 0.000 0.447 159 E N 0.000 120.189 120.200 -0.018 0.000 2.725 159 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 159 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 159 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440