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 3bp9_1_L DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.833 177.300 -0.778 0.000 1.155 1 P CA 0.000 62.393 63.100 -1.179 0.000 0.800 1 P CB 0.000 30.554 31.700 -1.911 0.000 0.726 2 L N 1.760 122.796 121.223 -0.311 0.000 2.346 2 L HA 0.829 5.169 4.340 -0.000 0.000 0.274 2 L C 0.461 177.423 176.870 0.154 0.000 1.007 2 L CA -0.710 54.097 54.840 -0.056 0.000 0.818 2 L CB 2.075 44.055 42.059 -0.132 0.000 1.284 2 L HN 0.510 nan 8.230 nan 0.000 0.424 3 R N 1.765 122.416 120.500 0.252 0.000 2.831 3 R HA 0.590 4.930 4.340 -0.000 0.000 0.266 3 R C -1.508 174.848 176.300 0.094 0.000 1.051 3 R CA -1.067 55.135 56.100 0.169 0.000 0.943 3 R CB 1.283 31.694 30.300 0.185 0.000 1.228 3 R HN 0.295 nan 8.270 nan 0.000 0.467 4 L N 2.137 123.398 121.223 0.063 0.000 2.485 4 L HA 0.321 4.661 4.340 -0.000 0.000 0.279 4 L C 0.344 177.231 176.870 0.027 0.000 1.124 4 L CA 0.776 55.644 54.840 0.048 0.000 0.888 4 L CB 0.620 42.701 42.059 0.036 0.000 1.217 4 L HN 0.824 nan 8.230 nan 0.000 0.464 5 G N 3.012 111.834 108.800 0.036 0.000 2.606 5 G HA2 0.343 4.303 3.960 -0.000 0.000 0.252 5 G HA3 0.343 4.303 3.960 -0.000 0.000 0.252 5 G C 0.939 175.844 174.900 0.009 0.000 1.206 5 G CA -0.089 45.020 45.100 0.015 0.000 0.861 5 G HN 0.866 nan 8.290 nan 0.000 0.561 6 G N 0.982 109.779 108.800 -0.004 0.000 2.459 6 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 6 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 6 G C 1.619 176.523 174.900 0.006 0.000 1.183 6 G CA 1.255 46.353 45.100 -0.004 0.000 0.776 6 G HN 0.771 nan 8.290 nan 0.000 0.552 7 N N 1.244 119.951 118.700 0.012 0.000 2.659 7 N HA 0.062 4.802 4.740 -0.000 0.000 0.194 7 N C 1.656 177.180 175.510 0.024 0.000 1.140 7 N CA 1.752 54.813 53.050 0.018 0.000 0.936 7 N CB -0.622 37.878 38.487 0.023 0.000 0.970 7 N HN 0.821 nan 8.380 nan 0.000 0.449 8 G N -1.669 107.147 108.800 0.026 0.000 2.241 8 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 8 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 8 G C -0.179 174.749 174.900 0.047 0.000 0.998 8 G CA 0.257 45.375 45.100 0.031 0.000 0.621 8 G HN 0.473 nan 8.290 nan 0.000 0.519 9 Q N 0.132 119.967 119.800 0.058 0.000 2.260 9 Q HA 0.632 4.972 4.340 -0.000 0.000 0.242 9 Q C 0.416 176.484 176.000 0.113 0.000 0.932 9 Q CA -0.638 55.217 55.803 0.087 0.000 0.891 9 Q CB 1.387 30.178 28.738 0.088 0.000 1.222 9 Q HN 0.272 nan 8.270 nan 0.000 0.453 10 L N 1.558 122.879 121.223 0.163 0.000 2.452 10 L HA 0.138 4.478 4.340 -0.000 0.000 0.267 10 L C 0.288 177.286 176.870 0.213 0.000 1.188 10 L CA 0.806 55.749 54.840 0.172 0.000 0.821 10 L CB 0.309 42.490 42.059 0.204 0.000 1.102 10 L HN 0.533 nan 8.230 nan 0.000 0.470 11 Q N 1.852 121.733 119.800 0.135 0.000 2.331 11 Q HA 0.267 4.607 4.340 -0.000 0.000 0.272 11 Q C -1.989 174.121 176.000 0.183 0.000 1.062 11 Q CA -0.745 55.158 55.803 0.166 0.000 0.806 11 Q CB 2.044 30.849 28.738 0.112 0.000 1.312 11 Q HN 0.535 nan 8.270 nan 0.000 0.431 12 Y N 3.854 124.203 120.300 0.082 0.000 2.387 12 Y HA 0.657 5.207 4.550 -0.000 0.000 0.336 12 Y C -1.597 174.479 175.900 0.293 0.000 1.067 12 Y CA -0.537 57.589 58.100 0.044 0.000 1.114 12 Y CB 1.017 39.428 38.460 -0.082 0.000 1.208 12 Y HN 0.700 nan 8.280 nan 0.000 0.458 13 W N 6.217 126.912 121.300 -1.008 0.000 3.217 13 W HA 0.734 5.394 4.660 0.000 0.000 0.323 13 W C -3.359 172.568 176.519 -0.987 0.000 1.216 13 W CA -2.673 54.182 57.345 -0.815 0.000 1.194 13 W CB 0.722 29.983 29.460 -0.332 0.000 1.397 13 W HN 0.416 nan 8.180 nan 0.000 0.537 14 P HA 0.026 nan 4.420 nan 0.000 0.267 14 P C -0.373 176.648 177.300 -0.465 0.000 1.200 14 P CA 0.504 63.343 63.100 -0.435 0.000 0.772 14 P CB 0.355 32.011 31.700 -0.074 0.000 0.855 15 F N 0.531 120.267 119.950 -0.357 0.000 2.629 15 F HA -0.043 4.484 4.527 -0.000 0.000 0.369 15 F C 1.667 177.360 175.800 -0.179 0.000 1.125 15 F CA 0.174 58.002 58.000 -0.288 0.000 1.330 15 F CB 0.307 39.161 39.000 -0.242 0.000 1.071 15 F HN 0.235 nan 8.300 nan 0.000 0.595 16 S N 1.778 117.535 115.700 0.095 0.000 2.564 16 S HA 0.035 4.505 4.470 -0.000 0.000 0.278 16 S C 1.190 175.716 174.600 -0.124 0.000 1.333 16 S CA -0.309 57.897 58.200 0.010 0.000 1.048 16 S CB 1.130 64.342 63.200 0.020 0.000 0.900 16 S HN 0.768 nan 8.310 nan 0.000 0.505 17 S N 3.653 119.299 115.700 -0.090 0.000 2.423 17 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 17 S C 1.750 176.256 174.600 -0.156 0.000 1.014 17 S CA 1.202 59.311 58.200 -0.152 0.000 0.965 17 S CB -0.640 62.589 63.200 0.048 0.000 0.785 17 S HN 0.664 nan 8.310 nan 0.000 0.495 18 S N 1.822 117.460 115.700 -0.104 0.000 2.406 18 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 18 S C 1.487 175.903 174.600 -0.306 0.000 1.020 18 S CA 0.945 59.083 58.200 -0.103 0.000 0.965 18 S CB -0.458 62.705 63.200 -0.062 0.000 0.798 18 S HN 0.570 nan 8.310 nan 0.000 0.488 19 D N 1.877 121.980 120.400 -0.495 0.000 2.087 19 D HA -0.073 4.567 4.640 -0.000 0.000 0.192 19 D C 1.939 177.381 176.300 -1.430 0.000 0.993 19 D CA 1.031 54.395 54.000 -1.059 0.000 0.828 19 D CB -0.385 39.727 40.800 -1.146 0.000 0.968 19 D HN 0.297 nan 8.370 nan 0.000 0.448 20 L N -0.341 120.259 121.223 -1.038 0.000 2.046 20 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 20 L C 2.583 179.184 176.870 -0.449 0.000 1.077 20 L CA 1.123 55.522 54.840 -0.735 0.000 0.747 20 L CB -0.633 40.987 42.059 -0.732 0.000 0.896 20 L HN 0.115 nan 8.230 nan 0.000 0.432 21 Y N -0.489 119.666 120.300 -0.241 0.000 2.314 21 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 21 Y C 2.518 178.347 175.900 -0.120 0.000 1.129 21 Y CA 0.412 58.432 58.100 -0.134 0.000 1.201 21 Y CB -0.306 38.091 38.460 -0.105 0.000 0.999 21 Y HN 0.232 nan 8.280 nan 0.000 0.541 22 N N -0.475 118.171 118.700 -0.090 0.000 2.120 22 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 22 N C 1.448 176.996 175.510 0.064 0.000 1.024 22 N CA 1.340 54.352 53.050 -0.064 0.000 0.852 22 N CB -0.585 37.803 38.487 -0.164 0.000 1.003 22 N HN 0.369 nan 8.380 nan 0.000 0.424 23 W N 2.034 123.305 121.300 -0.049 0.000 2.333 23 W HA -0.064 4.596 4.660 -0.000 0.000 0.316 23 W C 2.320 178.817 176.519 -0.036 0.000 1.215 23 W CA 0.590 57.895 57.345 -0.067 0.000 1.278 23 W CB -1.155 28.216 29.460 -0.148 0.000 1.154 23 W HN 0.186 nan 8.180 nan 0.000 0.486 24 K N 0.299 120.815 120.400 0.193 0.000 2.009 24 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 24 K C 1.608 178.276 176.600 0.114 0.000 1.049 24 K CA 1.834 58.201 56.287 0.133 0.000 0.929 24 K CB -0.431 32.153 32.500 0.141 0.000 0.714 24 K HN -0.026 nan 8.250 nan 0.000 0.440 25 N N 0.991 119.757 118.700 0.110 0.000 2.459 25 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 25 N C 0.572 176.124 175.510 0.070 0.000 1.046 25 N CA 0.694 53.790 53.050 0.077 0.000 0.904 25 N CB -0.059 38.465 38.487 0.061 0.000 0.964 25 N HN 0.288 nan 8.380 nan 0.000 0.444 26 N N 0.760 119.514 118.700 0.090 0.000 2.251 26 N HA 0.111 4.851 4.740 -0.000 0.000 0.217 26 N C -0.659 174.895 175.510 0.073 0.000 1.124 26 N CA 0.076 53.174 53.050 0.080 0.000 0.843 26 N CB 0.535 39.080 38.487 0.098 0.000 1.024 26 N HN 0.197 nan 8.380 nan 0.000 0.501 27 N N 0.706 119.450 118.700 0.072 0.000 2.416 27 N HA 0.378 5.118 4.740 -0.000 0.000 0.276 27 N C -2.677 172.865 175.510 0.054 0.000 1.261 27 N CA -0.825 52.260 53.050 0.059 0.000 0.790 27 N CB 2.855 41.380 38.487 0.064 0.000 1.554 27 N HN -0.067 nan 8.380 nan 0.000 0.481 28 P HA 0.101 nan 4.420 nan 0.000 0.274 28 P C -0.117 177.218 177.300 0.058 0.000 1.256 28 P CA -0.219 62.904 63.100 0.038 0.000 0.795 28 P CB 0.389 32.101 31.700 0.019 0.000 1.038 29 S N -0.325 115.410 115.700 0.058 0.000 2.593 29 S HA 0.085 4.555 4.470 -0.000 0.000 0.269 29 S C 1.051 175.723 174.600 0.120 0.000 1.334 29 S CA -0.476 57.779 58.200 0.092 0.000 1.015 29 S CB -0.053 63.192 63.200 0.075 0.000 0.912 29 S HN 0.382 nan 8.310 nan 0.000 0.541 30 F N 2.336 122.284 119.950 -0.003 0.000 2.126 30 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 30 F C 2.511 178.306 175.800 -0.008 0.000 1.096 30 F CA 2.062 60.057 58.000 -0.009 0.000 1.255 30 F CB -0.920 38.074 39.000 -0.011 0.000 0.997 30 F HN 0.660 nan 8.300 nan 0.000 0.479 31 S N -0.053 115.658 115.700 0.017 0.000 2.368 31 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 31 S C 1.917 176.459 174.600 -0.097 0.000 1.030 31 S CA 1.247 59.406 58.200 -0.068 0.000 0.999 31 S CB -0.364 62.844 63.200 0.013 0.000 0.844 31 S HN 0.408 nan 8.310 nan 0.000 0.459 32 E N 0.562 120.732 120.200 -0.050 0.000 2.085 32 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 32 E C 0.091 176.643 176.600 -0.080 0.000 0.994 32 E CA 1.042 57.413 56.400 -0.048 0.000 0.801 32 E CB -0.022 29.668 29.700 -0.016 0.000 0.743 32 E HN 0.297 nan 8.360 nan 0.000 0.453 33 D N -2.108 118.226 120.400 -0.110 0.000 2.296 33 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 33 D C -2.337 173.855 176.300 -0.180 0.000 1.324 33 D CA -1.288 52.636 54.000 -0.127 0.000 0.940 33 D CB 1.195 41.958 40.800 -0.061 0.000 1.492 33 D HN -0.252 nan 8.370 nan 0.000 0.531 34 P HA 0.044 nan 4.420 nan 0.000 0.218 34 P C 1.471 178.722 177.300 -0.081 0.000 1.149 34 P CA 0.929 63.690 63.100 -0.565 0.000 0.817 34 P CB 0.360 31.523 31.700 -0.897 0.000 0.785 35 G N 0.589 109.347 108.800 -0.069 0.000 2.440 35 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 35 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 35 G C 1.573 176.485 174.900 0.020 0.000 1.154 35 G CA 0.816 45.912 45.100 -0.007 0.000 0.767 35 G HN 0.151 nan 8.290 nan 0.000 0.552 36 K N 0.434 120.842 120.400 0.014 0.000 1.977 36 K HA -0.010 4.310 4.320 -0.000 0.000 0.218 36 K C 2.535 179.157 176.600 0.035 0.000 1.051 36 K CA 0.895 57.194 56.287 0.020 0.000 0.953 36 K CB -1.148 31.364 32.500 0.020 0.000 0.727 36 K HN 0.332 nan 8.250 nan 0.000 0.445 37 L N 1.214 122.494 121.223 0.095 0.000 2.131 37 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 37 L C 2.385 179.285 176.870 0.050 0.000 1.092 37 L CA 1.205 56.095 54.840 0.083 0.000 0.759 37 L CB -0.703 41.452 42.059 0.160 0.000 0.903 37 L HN 0.283 nan 8.230 nan 0.000 0.435 38 T N -0.098 114.538 114.554 0.136 0.000 2.737 38 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 38 T C 2.015 176.717 174.700 0.003 0.000 1.038 38 T CA 1.332 63.486 62.100 0.090 0.000 1.144 38 T CB -0.212 68.751 68.868 0.158 0.000 0.866 38 T HN 0.446 nan 8.240 nan 0.000 0.434 39 A N 0.912 123.731 122.820 -0.002 0.000 1.972 39 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 39 A C 2.273 179.809 177.584 -0.081 0.000 1.169 39 A CA 1.091 53.109 52.037 -0.032 0.000 0.635 39 A CB -0.764 18.223 19.000 -0.022 0.000 0.810 39 A HN 0.480 nan 8.150 nan 0.000 0.446 40 L N -0.644 120.510 121.223 -0.115 0.000 2.027 40 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 40 L C 2.325 179.017 176.870 -0.297 0.000 1.074 40 L CA 1.438 56.137 54.840 -0.234 0.000 0.745 40 L CB -0.194 41.704 42.059 -0.268 0.000 0.898 40 L HN 0.402 nan 8.230 nan 0.000 0.433 41 I N -0.168 120.271 120.570 -0.219 0.000 2.202 41 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 41 I C 2.513 178.549 176.117 -0.135 0.000 1.091 41 I CA 1.591 62.766 61.300 -0.208 0.000 1.368 41 I CB -0.340 37.569 38.000 -0.153 0.000 1.058 41 I HN 0.420 nan 8.210 nan 0.000 0.410 42 E N 0.613 120.760 120.200 -0.087 0.000 2.086 42 E HA -0.310 4.040 4.350 -0.000 0.000 0.200 42 E C 2.226 178.801 176.600 -0.041 0.000 1.012 42 E CA 2.075 58.448 56.400 -0.045 0.000 0.812 42 E CB -0.088 29.595 29.700 -0.029 0.000 0.743 42 E HN 0.340 nan 8.360 nan 0.000 0.453 43 S N -0.658 114.999 115.700 -0.070 0.000 2.344 43 S HA -0.144 4.326 4.470 -0.000 0.000 0.217 43 S C 2.079 176.669 174.600 -0.017 0.000 1.033 43 S CA 1.471 59.642 58.200 -0.049 0.000 1.017 43 S CB -0.470 62.683 63.200 -0.079 0.000 0.941 43 S HN 0.279 nan 8.310 nan 0.000 0.430 44 V N 2.572 122.425 119.914 -0.102 0.000 2.317 44 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 44 V C 2.434 178.595 176.094 0.112 0.000 1.065 44 V CA 2.116 64.408 62.300 -0.013 0.000 1.049 44 V CB -0.880 30.668 31.823 -0.458 0.000 0.651 44 V HN 0.485 nan 8.190 nan 0.000 0.450 45 L N 0.234 121.478 121.223 0.035 0.000 2.051 45 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 45 L C 2.606 179.530 176.870 0.090 0.000 1.076 45 L CA 2.365 57.251 54.840 0.076 0.000 0.758 45 L CB -1.005 41.085 42.059 0.051 0.000 0.890 45 L HN 0.585 nan 8.230 nan 0.000 0.433 46 T N -4.554 110.042 114.554 0.070 0.000 2.939 46 T HA -0.095 4.255 4.350 -0.000 0.000 0.254 46 T C 1.861 176.603 174.700 0.070 0.000 1.041 46 T CA 1.042 63.180 62.100 0.063 0.000 1.142 46 T CB -0.727 68.165 68.868 0.040 0.000 0.874 46 T HN 0.442 nan 8.240 nan 0.000 0.452 47 T N 0.396 115.001 114.554 0.085 0.000 2.821 47 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 47 T C 1.621 176.299 174.700 -0.037 0.000 1.046 47 T CA 1.280 63.393 62.100 0.022 0.000 1.139 47 T CB -0.644 68.223 68.868 -0.001 0.000 0.871 47 T HN 0.534 nan 8.240 nan 0.000 0.454 48 H N 0.483 119.612 119.070 0.097 0.000 2.551 48 H HA 0.408 4.964 4.556 0.000 0.000 0.271 48 H C 0.815 176.106 175.328 -0.061 0.000 0.984 48 H CA -0.078 56.004 56.048 0.056 0.000 1.164 48 H CB -0.011 29.857 29.762 0.177 0.000 1.437 48 H HN 0.384 nan 8.280 nan 0.000 0.550 49 Q N 0.605 120.463 119.800 0.097 0.000 2.431 49 Q HA -0.135 4.205 4.340 -0.000 0.000 0.344 49 Q C -2.427 173.574 176.000 0.003 0.000 1.384 49 Q CA -0.449 55.383 55.803 0.049 0.000 0.984 49 Q CB -0.517 28.243 28.738 0.036 0.000 1.204 49 Q HN 0.337 nan 8.270 nan 0.000 0.392 50 P HA 0.041 nan 4.420 nan 0.000 0.275 50 P C 0.152 177.470 177.300 0.030 0.000 1.228 50 P CA 0.079 63.152 63.100 -0.046 0.000 0.786 50 P CB 0.845 32.578 31.700 0.056 0.000 0.927 51 T N -1.329 113.239 114.554 0.023 0.000 2.732 51 T HA 0.049 4.399 4.350 -0.000 0.000 0.287 51 T C 0.846 175.599 174.700 0.088 0.000 0.993 51 T CA -0.367 61.787 62.100 0.090 0.000 0.966 51 T CB 0.005 68.897 68.868 0.040 0.000 1.047 51 T HN 0.437 nan 8.240 nan 0.000 0.527 52 W N 0.805 122.038 121.300 -0.112 0.000 2.333 52 W HA -0.120 4.540 4.660 -0.000 0.000 0.316 52 W C 1.937 178.334 176.519 -0.204 0.000 1.215 52 W CA 1.958 59.111 57.345 -0.321 0.000 1.278 52 W CB -0.487 28.639 29.460 -0.556 0.000 1.154 52 W HN 0.776 nan 8.180 nan 0.000 0.486 53 D N 0.227 120.709 120.400 0.136 0.000 2.116 53 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 53 D C 1.546 177.806 176.300 -0.066 0.000 0.998 53 D CA 2.064 56.071 54.000 0.011 0.000 0.836 53 D CB -0.670 40.179 40.800 0.083 0.000 0.951 53 D HN 0.253 nan 8.370 nan 0.000 0.449 54 D N 0.179 120.570 120.400 -0.016 0.000 2.218 54 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 54 D C 2.228 178.606 176.300 0.129 0.000 0.976 54 D CA 0.440 54.453 54.000 0.023 0.000 0.853 54 D CB -0.402 40.281 40.800 -0.195 0.000 0.939 54 D HN 0.280 nan 8.370 nan 0.000 0.481 55 C N 0.875 120.166 119.300 -0.015 0.000 2.466 55 C HA -0.055 4.405 4.460 -0.000 0.000 0.278 55 C C 2.600 177.511 174.990 -0.131 0.000 1.288 55 C CA 0.083 59.090 59.018 -0.020 0.000 1.722 55 C CB -0.514 27.238 27.740 0.019 0.000 2.017 55 C HN 0.320 nan 8.230 nan 0.000 0.488 56 Q N 1.064 120.671 119.800 -0.322 0.000 2.061 56 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 56 Q C 2.052 177.967 176.000 -0.141 0.000 0.984 56 Q CA 1.575 57.181 55.803 -0.329 0.000 0.846 56 Q CB -0.784 27.653 28.738 -0.502 0.000 0.902 56 Q HN 0.717 nan 8.270 nan 0.000 0.421 57 Q N 0.088 119.850 119.800 -0.062 0.000 2.061 57 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 57 Q C 2.341 178.318 176.000 -0.038 0.000 0.984 57 Q CA 0.955 56.756 55.803 -0.003 0.000 0.846 57 Q CB -0.185 28.621 28.738 0.114 0.000 0.902 57 Q HN 0.317 nan 8.270 nan 0.000 0.421 58 L N 0.262 121.483 121.223 -0.004 0.000 1.971 58 L HA -0.287 4.052 4.340 -0.000 0.000 0.215 58 L C 2.341 179.149 176.870 -0.104 0.000 1.072 58 L CA 1.390 56.169 54.840 -0.103 0.000 0.758 58 L CB -0.379 41.643 42.059 -0.061 0.000 0.889 58 L HN 0.311 nan 8.230 nan 0.000 0.433 59 L N -1.173 119.995 121.223 -0.092 0.000 2.093 59 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 59 L C 2.631 179.449 176.870 -0.086 0.000 1.085 59 L CA 1.122 55.899 54.840 -0.105 0.000 0.755 59 L CB -1.165 40.833 42.059 -0.102 0.000 0.904 59 L HN 0.354 nan 8.230 nan 0.000 0.435 60 G N -0.278 108.478 108.800 -0.074 0.000 2.476 60 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 60 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 60 G C 1.577 176.456 174.900 -0.035 0.000 1.164 60 G CA 1.573 46.645 45.100 -0.048 0.000 0.768 60 G HN 0.322 nan 8.290 nan 0.000 0.560 61 T N 0.620 115.137 114.554 -0.062 0.000 2.942 61 T HA 0.144 4.494 4.350 -0.000 0.000 0.265 61 T C 2.232 176.922 174.700 -0.018 0.000 1.062 61 T CA 0.571 62.637 62.100 -0.056 0.000 1.139 61 T CB 0.015 68.766 68.868 -0.194 0.000 0.883 61 T HN 0.142 nan 8.240 nan 0.000 0.468 62 L N -0.131 121.067 121.223 -0.041 0.000 2.556 62 L HA 0.388 4.728 4.340 -0.000 0.000 0.226 62 L C 0.156 177.015 176.870 -0.017 0.000 1.089 62 L CA 0.248 55.076 54.840 -0.020 0.000 0.864 62 L CB 0.213 42.245 42.059 -0.046 0.000 1.067 62 L HN 0.132 nan 8.230 nan 0.000 0.477 63 L N -1.008 120.191 121.223 -0.041 0.000 2.323 63 L HA 0.441 4.781 4.340 -0.000 0.000 0.265 63 L C 0.292 177.162 176.870 -0.000 0.000 1.012 63 L CA -0.747 54.076 54.840 -0.030 0.000 0.820 63 L CB 1.831 43.819 42.059 -0.117 0.000 1.334 63 L HN -0.032 nan 8.230 nan 0.000 0.427 64 T N -2.160 112.410 114.554 0.026 0.000 2.860 64 T HA 0.155 4.505 4.350 -0.000 0.000 0.299 64 T C 1.385 176.095 174.700 0.017 0.000 1.045 64 T CA 0.060 62.177 62.100 0.028 0.000 1.071 64 T CB 1.409 70.302 68.868 0.042 0.000 0.985 64 T HN 0.760 nan 8.240 nan 0.000 0.537 65 G N 1.283 110.094 108.800 0.018 0.000 2.503 65 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 65 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 65 G C 1.175 176.087 174.900 0.020 0.000 1.131 65 G CA 1.213 46.323 45.100 0.016 0.000 0.756 65 G HN 0.878 nan 8.290 nan 0.000 0.572 66 E N 0.651 120.868 120.200 0.029 0.000 2.107 66 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 66 E C 2.339 178.965 176.600 0.043 0.000 0.982 66 E CA 1.182 57.602 56.400 0.035 0.000 0.809 66 E CB -0.214 29.508 29.700 0.038 0.000 0.756 66 E HN 0.604 nan 8.360 nan 0.000 0.459 67 E N 1.243 121.475 120.200 0.054 0.000 2.028 67 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 67 E C 1.992 178.589 176.600 -0.005 0.000 0.988 67 E CA 0.960 57.404 56.400 0.073 0.000 0.799 67 E CB -0.095 29.676 29.700 0.118 0.000 0.755 67 E HN 0.088 nan 8.360 nan 0.000 0.447 68 K N 0.862 121.242 120.400 -0.034 0.000 2.059 68 K HA -0.326 3.994 4.320 -0.000 0.000 0.212 68 K C 2.309 178.904 176.600 -0.009 0.000 1.050 68 K CA 1.864 58.123 56.287 -0.046 0.000 0.927 68 K CB -0.026 32.454 32.500 -0.033 0.000 0.714 68 K HN -0.043 nan 8.250 nan 0.000 0.447 69 Q N 0.005 119.813 119.800 0.013 0.000 2.119 69 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 69 Q C 2.238 178.250 176.000 0.020 0.000 0.972 69 Q CA 2.445 58.263 55.803 0.026 0.000 0.847 69 Q CB -0.215 28.541 28.738 0.030 0.000 0.903 69 Q HN 0.378 nan 8.270 nan 0.000 0.433 70 R N -0.376 120.138 120.500 0.023 0.000 2.091 70 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 70 R C 2.344 178.647 176.300 0.004 0.000 1.136 70 R CA 1.813 57.929 56.100 0.027 0.000 0.959 70 R CB -1.646 28.691 30.300 0.062 0.000 0.856 70 R HN 0.242 nan 8.270 nan 0.000 0.437 71 V N 1.052 120.957 119.914 -0.016 0.000 2.358 71 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 71 V C 2.590 178.624 176.094 -0.100 0.000 1.047 71 V CA 1.725 63.986 62.300 -0.065 0.000 1.035 71 V CB -0.333 31.406 31.823 -0.139 0.000 0.658 71 V HN 0.513 nan 8.190 nan 0.000 0.452 72 L N -0.961 120.236 121.223 -0.042 0.000 2.156 72 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 72 L C 2.346 179.158 176.870 -0.096 0.000 1.095 72 L CA 1.218 56.050 54.840 -0.014 0.000 0.770 72 L CB -0.463 41.695 42.059 0.165 0.000 0.914 72 L HN 0.306 nan 8.230 nan 0.000 0.439 73 L N -0.520 120.674 121.223 -0.049 0.000 2.093 73 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 73 L C 2.711 179.520 176.870 -0.100 0.000 1.085 73 L CA 0.883 55.694 54.840 -0.048 0.000 0.755 73 L CB -0.329 41.723 42.059 -0.013 0.000 0.904 73 L HN 0.241 nan 8.230 nan 0.000 0.435 74 E N 0.056 120.186 120.200 -0.118 0.000 2.106 74 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 74 E C 2.288 178.752 176.600 -0.226 0.000 0.984 74 E CA 1.230 57.553 56.400 -0.129 0.000 0.806 74 E CB -0.179 29.468 29.700 -0.088 0.000 0.750 74 E HN 0.446 nan 8.360 nan 0.000 0.458 75 A N 1.525 124.104 122.820 -0.402 0.000 1.877 75 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 75 A C 2.204 179.419 177.584 -0.614 0.000 1.186 75 A CA 1.601 53.208 52.037 -0.717 0.000 0.620 75 A CB -0.460 17.586 19.000 -1.590 0.000 0.822 75 A HN 0.122 nan 8.150 nan 0.000 0.443 76 R N -0.609 119.607 120.500 -0.474 0.000 2.096 76 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 76 R C 2.311 178.555 176.300 -0.093 0.000 1.127 76 R CA 1.577 57.574 56.100 -0.171 0.000 0.968 76 R CB -0.248 30.033 30.300 -0.032 0.000 0.861 76 R HN 0.609 nan 8.270 nan 0.000 0.440 77 K N 0.696 121.035 120.400 -0.103 0.000 2.211 77 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 77 K C 1.613 178.179 176.600 -0.057 0.000 1.050 77 K CA 1.255 57.506 56.287 -0.059 0.000 0.945 77 K CB 0.042 32.510 32.500 -0.053 0.000 0.732 77 K HN 0.159 nan 8.250 nan 0.000 0.451 78 A N 0.787 123.553 122.820 -0.091 0.000 2.235 78 A HA 0.120 4.440 4.320 -0.000 0.000 0.208 78 A C 0.400 177.963 177.584 -0.034 0.000 1.172 78 A CA -0.061 51.936 52.037 -0.066 0.000 0.786 78 A CB -0.012 18.934 19.000 -0.090 0.000 0.804 78 A HN 0.085 nan 8.150 nan 0.000 0.479 79 V N 1.635 121.538 119.914 -0.018 0.000 2.740 79 V HA 0.197 4.317 4.120 -0.000 0.000 0.303 79 V C 0.329 176.440 176.094 0.027 0.000 1.054 79 V CA 0.059 62.377 62.300 0.029 0.000 1.106 79 V CB 0.628 32.492 31.823 0.068 0.000 0.957 79 V HN 0.474 nan 8.190 nan 0.000 0.486 80 R N 2.252 122.774 120.500 0.036 0.000 2.750 80 R HA 0.578 4.918 4.340 -0.000 0.000 0.281 80 R C 0.136 176.456 176.300 0.034 0.000 0.972 80 R CA -0.383 55.733 56.100 0.027 0.000 0.912 80 R CB 1.969 32.279 30.300 0.018 0.000 1.187 80 R HN 0.854 nan 8.270 nan 0.000 0.464 81 G N 0.440 109.256 108.800 0.028 0.000 2.557 81 G HA2 0.050 4.010 3.960 -0.000 0.000 0.292 81 G HA3 0.050 4.010 3.960 -0.000 0.000 0.292 81 G C 0.816 175.728 174.900 0.020 0.000 1.237 81 G CA -0.500 44.617 45.100 0.028 0.000 0.978 81 G HN 0.650 nan 8.290 nan 0.000 0.498 82 N N -0.374 118.337 118.700 0.018 0.000 2.417 82 N HA -0.134 4.606 4.740 -0.000 0.000 0.187 82 N C 0.887 176.402 175.510 0.008 0.000 1.027 82 N CA 1.743 54.800 53.050 0.011 0.000 0.891 82 N CB -0.070 38.423 38.487 0.010 0.000 0.956 82 N HN 0.521 nan 8.380 nan 0.000 0.442 83 D N -2.868 117.538 120.400 0.010 0.000 2.368 83 D HA 0.245 4.885 4.640 -0.000 0.000 0.218 83 D C 1.150 177.454 176.300 0.007 0.000 1.112 83 D CA 0.032 54.036 54.000 0.008 0.000 0.834 83 D CB -0.340 40.464 40.800 0.008 0.000 0.953 83 D HN 0.295 nan 8.370 nan 0.000 0.505 84 G N 0.245 109.050 108.800 0.008 0.000 2.176 84 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 84 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 84 G C 0.212 175.117 174.900 0.007 0.000 0.979 84 G CA -0.072 45.031 45.100 0.006 0.000 0.641 84 G HN 0.485 nan 8.290 nan 0.000 0.530 85 R N 0.269 120.775 120.500 0.009 0.000 2.787 85 R HA 0.577 4.917 4.340 -0.000 0.000 0.271 85 R C -2.648 173.659 176.300 0.011 0.000 0.993 85 R CA -2.228 53.877 56.100 0.008 0.000 0.993 85 R CB 1.076 31.380 30.300 0.008 0.000 1.155 85 R HN 0.002 nan 8.270 nan 0.000 0.486 86 P HA -0.083 nan 4.420 nan 0.000 0.265 86 P C -0.635 176.674 177.300 0.015 0.000 1.187 86 P CA 0.396 63.502 63.100 0.010 0.000 0.766 86 P CB 0.606 32.309 31.700 0.005 0.000 0.820 87 T N 1.914 116.481 114.554 0.021 0.000 2.848 87 T HA 0.290 4.640 4.350 -0.000 0.000 0.285 87 T C 0.328 175.045 174.700 0.029 0.000 0.995 87 T CA -0.387 61.729 62.100 0.027 0.000 0.970 87 T CB 0.778 69.667 68.868 0.035 0.000 0.976 87 T HN 0.160 nan 8.240 nan 0.000 0.441 88 Q N 3.162 122.977 119.800 0.026 0.000 2.282 88 Q HA 0.413 4.753 4.340 -0.000 0.000 0.206 88 Q C 0.378 176.398 176.000 0.033 0.000 0.878 88 Q CA -0.053 55.767 55.803 0.028 0.000 0.944 88 Q CB 0.152 28.903 28.738 0.021 0.000 1.100 88 Q HN 0.651 nan 8.270 nan 0.000 0.509 89 L N 3.102 124.345 121.223 0.034 0.000 2.780 89 L HA -0.073 4.267 4.340 -0.000 0.000 0.275 89 L C -1.427 175.470 176.870 0.045 0.000 1.153 89 L CA -0.797 54.064 54.840 0.035 0.000 0.993 89 L CB 0.308 42.388 42.059 0.035 0.000 1.319 89 L HN 0.074 nan 8.230 nan 0.000 0.479 90 P HA -0.212 nan 4.420 nan 0.000 0.217 90 P C 1.154 178.487 177.300 0.055 0.000 1.151 90 P CA 1.399 64.528 63.100 0.048 0.000 0.849 90 P CB -0.075 31.647 31.700 0.037 0.000 0.787 91 N N 0.004 118.733 118.700 0.048 0.000 2.244 91 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 91 N C 1.573 177.126 175.510 0.072 0.000 1.016 91 N CA 1.369 54.450 53.050 0.051 0.000 0.866 91 N CB -0.795 37.716 38.487 0.040 0.000 0.980 91 N HN 0.210 nan 8.380 nan 0.000 0.430 92 E N 0.415 120.659 120.200 0.072 0.000 2.046 92 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 92 E C 2.095 178.765 176.600 0.117 0.000 0.982 92 E CA 1.030 57.483 56.400 0.089 0.000 0.800 92 E CB 0.139 29.881 29.700 0.070 0.000 0.756 92 E HN 0.125 nan 8.360 nan 0.000 0.449 93 V N 1.872 121.851 119.914 0.108 0.000 2.332 93 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 93 V C 1.542 177.748 176.094 0.188 0.000 1.055 93 V CA 1.976 64.357 62.300 0.136 0.000 1.038 93 V CB -0.413 31.474 31.823 0.106 0.000 0.651 93 V HN 0.227 nan 8.190 nan 0.000 0.450 94 D N 0.218 120.708 120.400 0.149 0.000 2.194 94 D HA 0.016 4.656 4.640 -0.000 0.000 0.204 94 D C 2.186 178.576 176.300 0.150 0.000 0.964 94 D CA 1.356 55.440 54.000 0.140 0.000 0.846 94 D CB -0.228 40.615 40.800 0.072 0.000 0.962 94 D HN 0.435 nan 8.370 nan 0.000 0.490 95 A N 0.611 123.525 122.820 0.157 0.000 2.067 95 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 95 A C 2.138 179.910 177.584 0.314 0.000 1.158 95 A CA 1.800 53.951 52.037 0.190 0.000 0.661 95 A CB -0.181 18.932 19.000 0.189 0.000 0.801 95 A HN 0.233 nan 8.150 nan 0.000 0.452 96 A N -2.394 120.633 122.820 0.345 0.000 1.942 96 A HA 0.487 4.807 4.320 -0.000 0.000 0.209 96 A C 0.528 178.472 177.584 0.601 0.000 1.214 96 A CA 0.506 52.796 52.037 0.421 0.000 0.686 96 A CB 0.079 19.262 19.000 0.305 0.000 0.871 96 A HN 0.525 nan 8.150 nan 0.000 0.460 97 F N 1.339 121.524 119.950 0.392 0.000 2.686 97 F HA 0.444 4.971 4.527 -0.000 0.000 0.365 97 F C -2.868 173.182 175.800 0.417 0.000 1.196 97 F CA -2.811 55.474 58.000 0.475 0.000 1.198 97 F CB 1.565 40.692 39.000 0.212 0.000 1.454 97 F HN -0.032 nan 8.300 nan 0.000 0.539 98 P HA 0.200 nan 4.420 nan 0.000 0.274 98 P C 0.468 177.919 177.300 0.251 0.000 1.231 98 P CA -0.057 63.103 63.100 0.100 0.000 0.790 98 P CB 1.359 32.860 31.700 -0.332 0.000 0.951 99 L N -0.475 120.865 121.223 0.195 0.000 2.556 99 L HA 0.194 4.534 4.340 -0.000 0.000 0.226 99 L C 0.881 177.919 176.870 0.281 0.000 1.089 99 L CA 0.536 55.551 54.840 0.292 0.000 0.864 99 L CB -0.012 42.170 42.059 0.206 0.000 1.067 99 L HN 0.313 nan 8.230 nan 0.000 0.477 100 E N 0.902 121.092 120.200 -0.017 0.000 2.212 100 E HA 0.237 4.587 4.350 -0.000 0.000 0.268 100 E C -0.640 175.445 176.600 -0.858 0.000 0.902 100 E CA -0.845 55.423 56.400 -0.220 0.000 0.779 100 E CB 2.093 31.685 29.700 -0.180 0.000 1.172 100 E HN -0.006 nan 8.360 nan 0.000 0.409 101 R N 3.336 123.150 120.500 -1.144 0.000 2.614 101 R HA -0.028 4.312 4.340 -0.000 0.000 0.335 101 R C -1.874 173.688 176.300 -1.230 0.000 0.859 101 R CA -0.418 54.698 56.100 -1.640 0.000 1.123 101 R CB -0.028 29.822 30.300 -0.749 0.000 0.887 101 R HN 0.228 nan 8.270 nan 0.000 0.407 102 P HA 0.075 nan 4.420 nan 0.000 0.276 102 P C -1.198 175.574 177.300 -0.880 0.000 1.261 102 P CA -0.341 62.003 63.100 -1.260 0.000 0.800 102 P CB 0.652 31.037 31.700 -2.192 0.000 1.066 103 D N 0.058 120.118 120.400 -0.567 0.000 2.540 103 D HA 0.115 4.755 4.640 -0.000 0.000 0.251 103 D C -0.837 175.417 176.300 -0.076 0.000 1.159 103 D CA -0.485 53.335 54.000 -0.300 0.000 0.974 103 D CB -0.394 40.291 40.800 -0.192 0.000 0.996 103 D HN 0.159 nan 8.370 nan 0.000 0.512 104 W N 1.318 122.517 121.300 -0.168 0.000 2.335 104 W HA 0.267 4.927 4.660 -0.000 0.000 0.306 104 W C 0.379 176.855 176.519 -0.072 0.000 1.216 104 W CA -0.856 56.438 57.345 -0.084 0.000 1.237 104 W CB 0.647 30.077 29.460 -0.050 0.000 1.243 104 W HN 0.217 nan 8.180 nan 0.000 0.493 105 D N 3.687 124.165 120.400 0.131 0.000 2.467 105 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 105 D C 0.918 177.192 176.300 -0.045 0.000 1.103 105 D CA -0.577 53.383 54.000 -0.067 0.000 0.886 105 D CB 0.354 41.102 40.800 -0.087 0.000 1.025 105 D HN 0.353 nan 8.370 nan 0.000 0.514 106 Y N 1.655 122.001 120.300 0.077 0.000 2.651 106 Y HA -0.092 4.458 4.550 -0.000 0.000 0.296 106 Y C 1.817 177.749 175.900 0.053 0.000 1.150 106 Y CA 1.182 59.323 58.100 0.069 0.000 1.348 106 Y CB -1.222 37.287 38.460 0.080 0.000 0.983 106 Y HN 0.273 nan 8.280 nan 0.000 0.555 107 T N -2.217 112.295 114.554 -0.070 0.000 3.148 107 T HA 0.115 4.465 4.350 -0.000 0.000 0.253 107 T C 0.659 175.368 174.700 0.014 0.000 1.134 107 T CA 0.312 62.420 62.100 0.012 0.000 1.051 107 T CB -0.825 67.995 68.868 -0.080 0.000 0.959 107 T HN 0.511 nan 8.240 nan 0.000 0.525 108 T N -2.296 112.263 114.554 0.010 0.000 2.908 108 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 108 T C 1.115 175.822 174.700 0.012 0.000 1.034 108 T CA -0.347 61.757 62.100 0.006 0.000 1.010 108 T CB 1.705 70.569 68.868 -0.007 0.000 1.068 108 T HN -0.071 nan 8.240 nan 0.000 0.481 109 T N 1.331 115.884 114.554 -0.001 0.000 2.624 109 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 109 T C 1.618 176.287 174.700 -0.053 0.000 1.041 109 T CA 2.319 64.407 62.100 -0.020 0.000 1.159 109 T CB -0.530 68.323 68.868 -0.025 0.000 0.863 109 T HN 0.900 nan 8.240 nan 0.000 0.434 110 E N 0.359 120.528 120.200 -0.051 0.000 2.051 110 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 110 E C 2.442 178.979 176.600 -0.105 0.000 0.991 110 E CA 1.363 57.709 56.400 -0.091 0.000 0.799 110 E CB -0.655 29.025 29.700 -0.033 0.000 0.748 110 E HN 0.485 nan 8.360 nan 0.000 0.449 111 G N 0.573 109.362 108.800 -0.017 0.000 2.459 111 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 111 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 111 G C 1.700 176.577 174.900 -0.039 0.000 1.183 111 G CA 0.861 45.968 45.100 0.011 0.000 0.776 111 G HN 0.185 nan 8.290 nan 0.000 0.552 112 R N 0.169 120.669 120.500 0.000 0.000 2.103 112 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 112 R C 2.541 178.803 176.300 -0.064 0.000 1.142 112 R CA 1.657 57.763 56.100 0.010 0.000 0.960 112 R CB -0.177 30.142 30.300 0.031 0.000 0.858 112 R HN 0.308 nan 8.270 nan 0.000 0.439 113 N N -0.468 118.150 118.700 -0.137 0.000 2.142 113 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 113 N C 1.640 176.974 175.510 -0.293 0.000 1.023 113 N CA 1.115 54.046 53.050 -0.198 0.000 0.852 113 N CB -0.474 37.869 38.487 -0.240 0.000 0.998 113 N HN 0.346 nan 8.380 nan 0.000 0.424 114 H N 1.011 119.810 119.070 -0.452 0.000 2.352 114 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 114 H C 2.281 177.170 175.328 -0.732 0.000 1.097 114 H CA 0.831 56.353 56.048 -0.875 0.000 1.311 114 H CB -0.319 28.294 29.762 -1.915 0.000 1.377 114 H HN 0.159 nan 8.280 nan 0.000 0.504 115 L N -0.319 120.727 121.223 -0.294 0.000 2.046 115 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 115 L C 2.738 179.663 176.870 0.091 0.000 1.077 115 L CA 0.606 55.464 54.840 0.031 0.000 0.747 115 L CB -0.354 41.788 42.059 0.139 0.000 0.896 115 L HN 0.038 nan 8.230 nan 0.000 0.432 116 V N -0.256 119.671 119.914 0.022 0.000 2.332 116 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 116 V C 2.349 178.482 176.094 0.066 0.000 1.055 116 V CA 1.733 64.058 62.300 0.042 0.000 1.038 116 V CB -0.461 31.366 31.823 0.006 0.000 0.651 116 V HN 0.325 nan 8.190 nan 0.000 0.450 117 L N -0.615 120.633 121.223 0.041 0.000 2.027 117 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 117 L C 2.272 179.256 176.870 0.190 0.000 1.074 117 L CA 2.067 56.957 54.840 0.084 0.000 0.745 117 L CB -1.145 40.945 42.059 0.052 0.000 0.898 117 L HN 0.449 nan 8.230 nan 0.000 0.433 118 Y N 0.612 120.995 120.300 0.138 0.000 2.114 118 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 118 Y C 2.699 178.770 175.900 0.286 0.000 1.165 118 Y CA 2.151 60.418 58.100 0.278 0.000 1.148 118 Y CB -0.142 38.520 38.460 0.336 0.000 0.972 118 Y HN 0.187 nan 8.280 nan 0.000 0.504 119 R N -0.359 120.308 120.500 0.279 0.000 2.092 119 R HA -0.184 4.156 4.340 -0.000 0.000 0.231 119 R C 2.259 178.614 176.300 0.092 0.000 1.119 119 R CA 1.785 57.991 56.100 0.176 0.000 0.970 119 R CB -0.399 30.003 30.300 0.169 0.000 0.864 119 R HN 0.491 nan 8.270 nan 0.000 0.440 120 Q N 0.647 120.497 119.800 0.083 0.000 2.046 120 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 120 Q C 2.253 178.267 176.000 0.023 0.000 0.975 120 Q CA 1.253 57.083 55.803 0.045 0.000 0.836 120 Q CB -0.139 28.623 28.738 0.040 0.000 0.896 120 Q HN 0.298 nan 8.270 nan 0.000 0.428 121 L N 0.423 121.674 121.223 0.047 0.000 2.042 121 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 121 L C 2.403 179.197 176.870 -0.126 0.000 1.076 121 L CA 1.021 55.843 54.840 -0.031 0.000 0.749 121 L CB -0.461 41.641 42.059 0.071 0.000 0.893 121 L HN 0.308 nan 8.230 nan 0.000 0.432 122 L N -0.582 120.650 121.223 0.014 0.000 2.131 122 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 122 L C 2.469 179.308 176.870 -0.050 0.000 1.092 122 L CA 0.916 55.755 54.840 -0.002 0.000 0.759 122 L CB 0.013 42.095 42.059 0.038 0.000 0.903 122 L HN 0.236 nan 8.230 nan 0.000 0.435 123 L N 0.011 121.217 121.223 -0.027 0.000 2.027 123 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 123 L C 2.660 179.508 176.870 -0.036 0.000 1.074 123 L CA 2.015 56.840 54.840 -0.025 0.000 0.745 123 L CB -0.980 41.075 42.059 -0.006 0.000 0.898 123 L HN 0.228 nan 8.230 nan 0.000 0.433 124 A N -0.245 122.545 122.820 -0.050 0.000 1.884 124 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 124 A C 2.368 179.906 177.584 -0.076 0.000 1.197 124 A CA 2.227 54.228 52.037 -0.060 0.000 0.637 124 A CB -1.787 17.166 19.000 -0.078 0.000 0.827 124 A HN 0.560 nan 8.150 nan 0.000 0.450 125 G N -0.320 108.398 108.800 -0.137 0.000 2.553 125 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 125 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 125 G C 1.573 176.441 174.900 -0.054 0.000 1.195 125 G CA 1.280 46.293 45.100 -0.145 0.000 0.779 125 G HN 0.466 nan 8.290 nan 0.000 0.577 126 L N -0.108 121.085 121.223 -0.049 0.000 2.013 126 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 126 L C 3.183 180.147 176.870 0.157 0.000 1.073 126 L CA 1.756 56.608 54.840 0.020 0.000 0.753 126 L CB -0.592 41.445 42.059 -0.035 0.000 0.890 126 L HN 0.292 nan 8.230 nan 0.000 0.432 127 Q N -0.289 119.553 119.800 0.071 0.000 2.002 127 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 127 Q C 2.150 178.179 176.000 0.047 0.000 0.988 127 Q CA 1.917 57.755 55.803 0.059 0.000 0.843 127 Q CB -0.168 28.581 28.738 0.018 0.000 0.908 127 Q HN 0.507 nan 8.270 nan 0.000 0.420 128 N N 0.494 119.207 118.700 0.022 0.000 2.084 128 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 128 N C 1.642 177.169 175.510 0.028 0.000 1.030 128 N CA 1.401 54.456 53.050 0.008 0.000 0.849 128 N CB -0.571 37.907 38.487 -0.015 0.000 1.012 128 N HN 0.258 nan 8.380 nan 0.000 0.423 129 A N 0.611 123.470 122.820 0.065 0.000 1.940 129 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 129 A C 2.358 180.001 177.584 0.098 0.000 1.176 129 A CA 1.979 54.080 52.037 0.106 0.000 0.631 129 A CB -1.147 17.956 19.000 0.172 0.000 0.814 129 A HN 0.389 nan 8.150 nan 0.000 0.446 130 G N -1.242 107.614 108.800 0.094 0.000 2.511 130 G HA2 0.265 4.225 3.960 -0.000 0.000 0.217 130 G HA3 0.265 4.225 3.960 -0.000 0.000 0.217 130 G C 1.088 175.925 174.900 -0.105 0.000 1.133 130 G CA 1.139 46.160 45.100 -0.132 0.000 0.792 130 G HN 0.890 nan 8.290 nan 0.000 0.539 131 R N 0.000 120.476 120.500 -0.040 0.000 2.786 131 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 131 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 131 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535