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 2f0x_1_C DATA FIRST_RESID 3 DATA SEQUENCE SXTQSLREVI KAXTKARNFE RVLGKITLVS AAPGKVICEX KVEEEHTNAI DATA SEQUENCE GTLHGGLTAT LVDNISTXAL LCTERGAPGV SVDXNITYXS PAKLGEDIVI DATA SEQUENCE TAHVLKQGKT LAFTSVDLTN KATGKLIAQG RHTKHL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 6 Q N 1.629 121.427 119.800 -0.004 0.000 2.050 6 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 6 Q C 2.427 178.425 176.000 -0.004 0.000 0.980 6 Q CA 1.940 57.741 55.803 -0.004 0.000 0.840 6 Q CB -0.217 28.519 28.738 -0.003 0.000 0.898 6 Q HN 0.490 nan 8.270 nan 0.000 0.424 7 S N 0.345 116.042 115.700 -0.004 0.000 2.370 7 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 7 S C 1.855 176.453 174.600 -0.004 0.000 1.033 7 S CA 0.849 59.047 58.200 -0.003 0.000 1.011 7 S CB -0.105 63.093 63.200 -0.003 0.000 0.852 7 S HN 0.251 nan 8.310 nan 0.000 0.457 8 L N 1.861 123.081 121.223 -0.005 0.000 2.093 8 L HA 0.186 4.526 4.340 -0.000 0.000 0.208 8 L C 2.641 179.507 176.870 -0.007 0.000 1.085 8 L CA 1.500 56.336 54.840 -0.007 0.000 0.755 8 L CB -0.763 41.290 42.059 -0.009 0.000 0.904 8 L HN 0.287 nan 8.230 nan 0.000 0.435 9 R N -0.663 119.833 120.500 -0.007 0.000 2.096 9 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 9 R C 2.047 178.344 176.300 -0.005 0.000 1.127 9 R CA 1.485 57.581 56.100 -0.006 0.000 0.968 9 R CB -0.216 30.081 30.300 -0.005 0.000 0.861 9 R HN 0.516 nan 8.270 nan 0.000 0.440 10 E N 0.065 120.262 120.200 -0.004 0.000 2.028 10 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 10 E C 2.075 178.673 176.600 -0.004 0.000 0.988 10 E CA 1.215 57.612 56.400 -0.004 0.000 0.799 10 E CB -0.028 29.670 29.700 -0.003 0.000 0.755 10 E HN 0.032 nan 8.360 nan 0.000 0.447 11 V N 1.711 121.623 119.914 -0.004 0.000 2.317 11 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 11 V C 2.235 178.326 176.094 -0.005 0.000 1.065 11 V CA 1.721 64.019 62.300 -0.003 0.000 1.049 11 V CB -0.461 31.361 31.823 -0.002 0.000 0.651 11 V HN 0.300 nan 8.190 nan 0.000 0.450 12 I N -0.521 120.044 120.570 -0.007 0.000 2.286 12 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 12 I C 2.553 178.665 176.117 -0.009 0.000 1.104 12 I CA 1.688 62.982 61.300 -0.010 0.000 1.397 12 I CB -0.366 37.627 38.000 -0.011 0.000 1.072 12 I HN 0.278 nan 8.210 nan 0.000 0.417 13 K N 1.672 122.068 120.400 -0.007 0.000 2.097 13 K HA -0.086 4.233 4.320 -0.000 0.000 0.206 13 K C 1.231 177.827 176.600 -0.006 0.000 1.049 13 K CA 1.017 57.300 56.287 -0.006 0.000 0.933 13 K CB -0.063 32.435 32.500 -0.005 0.000 0.717 13 K HN 0.278 nan 8.250 nan 0.000 0.442 17 K N 0.949 121.342 120.400 -0.011 0.000 2.450 17 K HA 0.893 5.213 4.320 -0.000 0.000 0.206 17 K C 1.034 177.630 176.600 -0.007 0.000 1.148 17 K CA 0.587 56.868 56.287 -0.009 0.000 1.014 17 K CB 0.243 32.740 32.500 -0.005 0.000 0.966 17 K HN 1.042 nan 8.250 nan 0.000 0.566 18 A N 1.024 123.839 122.820 -0.009 0.000 2.547 18 A HA 0.329 4.649 4.320 -0.000 0.000 0.233 18 A C 1.089 178.672 177.584 -0.003 0.000 1.067 18 A CA 0.409 52.444 52.037 -0.004 0.000 0.763 18 A CB 0.114 19.110 19.000 -0.006 0.000 1.007 18 A HN 0.528 nan 8.150 nan 0.000 0.506 19 R N 0.159 120.664 120.500 0.008 0.000 2.307 19 R HA 0.021 4.361 4.340 -0.000 0.000 0.200 19 R C 0.314 176.633 176.300 0.032 0.000 0.893 19 R CA 0.467 56.575 56.100 0.014 0.000 1.042 19 R CB -0.034 30.276 30.300 0.016 0.000 1.059 19 R HN 0.950 nan 8.270 nan 0.000 0.530 20 N N -0.245 118.480 118.700 0.042 0.000 2.322 20 N HA -0.088 4.652 4.740 -0.000 0.000 0.270 20 N C 0.564 176.141 175.510 0.113 0.000 1.286 20 N CA -0.372 52.728 53.050 0.083 0.000 0.948 20 N CB -0.029 38.507 38.487 0.081 0.000 1.164 20 N HN -0.194 nan 8.380 nan 0.000 0.551 21 F N -0.174 119.776 119.950 0.001 0.000 2.250 21 F HA -0.089 4.438 4.527 -0.000 0.000 0.301 21 F C 1.649 177.450 175.800 0.002 0.000 1.077 21 F CA 1.349 59.349 58.000 0.000 0.000 1.348 21 F CB -0.328 38.672 39.000 0.000 0.000 1.040 21 F HN 0.594 nan 8.300 nan 0.000 0.509 22 E N -0.027 120.176 120.200 0.005 0.000 2.401 22 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 22 E C 2.177 178.703 176.600 -0.122 0.000 1.023 22 E CA 0.705 57.067 56.400 -0.062 0.000 0.859 22 E CB -0.278 29.424 29.700 0.003 0.000 0.780 22 E HN 0.555 nan 8.360 nan 0.000 0.523 23 R N 1.122 121.542 120.500 -0.133 0.000 2.152 23 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 23 R C 2.145 178.354 176.300 -0.152 0.000 1.117 23 R CA 1.498 57.531 56.100 -0.111 0.000 0.981 23 R CB -0.769 29.481 30.300 -0.083 0.000 0.870 23 R HN 0.226 nan 8.270 nan 0.000 0.451 24 V N -0.679 119.061 119.914 -0.290 0.000 3.241 24 V HA -0.001 4.119 4.120 -0.000 0.000 0.269 24 V C 1.456 177.467 176.094 -0.138 0.000 1.151 24 V CA 1.166 63.304 62.300 -0.270 0.000 1.158 24 V CB -0.436 31.065 31.823 -0.538 0.000 0.764 24 V HN 0.305 nan 8.190 nan 0.000 0.508 25 L N 0.382 121.531 121.223 -0.123 0.000 2.857 25 L HA 0.467 4.807 4.340 -0.000 0.000 0.249 25 L C 2.325 179.172 176.870 -0.037 0.000 1.172 25 L CA 0.397 55.188 54.840 -0.080 0.000 0.980 25 L CB -0.319 41.690 42.059 -0.083 0.000 1.299 25 L HN 0.347 nan 8.230 nan 0.000 0.535 26 G N 0.617 109.403 108.800 -0.023 0.000 2.516 26 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.221 26 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.221 26 G C 1.597 176.505 174.900 0.013 0.000 1.107 26 G CA 0.554 45.649 45.100 -0.009 0.000 0.747 26 G HN 0.149 nan 8.290 nan 0.000 0.567 27 K N 0.235 120.663 120.400 0.046 0.000 2.393 27 K HA 0.183 4.503 4.320 -0.000 0.000 0.193 27 K C 1.383 177.998 176.600 0.024 0.000 1.026 27 K CA -0.319 56.007 56.287 0.064 0.000 1.064 27 K CB 0.043 32.650 32.500 0.178 0.000 0.833 27 K HN 0.633 nan 8.250 nan 0.000 0.521 28 I N 0.606 121.169 120.570 -0.013 0.000 2.696 28 I HA 0.097 4.267 4.170 -0.000 0.000 0.284 28 I C 0.057 176.164 176.117 -0.016 0.000 1.129 28 I CA -0.206 61.076 61.300 -0.030 0.000 1.410 28 I CB 0.811 38.782 38.000 -0.049 0.000 1.399 28 I HN -0.103 nan 8.210 nan 0.000 0.579 29 T N 4.137 118.682 114.554 -0.016 0.000 2.893 29 T HA 0.542 4.892 4.350 -0.000 0.000 0.291 29 T C -0.603 174.088 174.700 -0.016 0.000 1.028 29 T CA -0.896 61.197 62.100 -0.012 0.000 0.995 29 T CB 1.850 70.715 68.868 -0.006 0.000 1.051 29 T HN 0.679 nan 8.240 nan 0.000 0.470 30 L N 3.507 124.721 121.223 -0.014 0.000 2.319 30 L HA 0.486 4.826 4.340 -0.000 0.000 0.280 30 L C 0.697 177.559 176.870 -0.014 0.000 1.099 30 L CA 0.087 54.917 54.840 -0.016 0.000 0.828 30 L CB 0.809 42.860 42.059 -0.014 0.000 1.150 30 L HN 0.710 nan 8.230 nan 0.000 0.442 31 V N 2.730 122.633 119.914 -0.017 0.000 2.581 31 V HA 0.264 4.384 4.120 -0.000 0.000 0.240 31 V C 0.598 176.684 176.094 -0.013 0.000 1.054 31 V CA 1.137 63.429 62.300 -0.014 0.000 1.076 31 V CB 0.090 31.904 31.823 -0.015 0.000 0.748 31 V HN 0.950 nan 8.190 nan 0.000 0.474 32 S N -1.205 114.484 115.700 -0.018 0.000 2.565 32 S HA 0.796 5.266 4.470 -0.000 0.000 0.274 32 S C -0.996 173.590 174.600 -0.023 0.000 1.144 32 S CA -0.130 58.060 58.200 -0.017 0.000 0.849 32 S CB 1.907 65.099 63.200 -0.013 0.000 1.103 32 S HN 0.792 nan 8.310 nan 0.000 0.455 33 A N 0.593 123.402 122.820 -0.017 0.000 2.393 33 A HA 1.032 5.352 4.320 -0.000 0.000 0.306 33 A C -0.229 177.348 177.584 -0.012 0.000 1.050 33 A CA -0.372 51.654 52.037 -0.019 0.000 0.724 33 A CB 1.213 20.204 19.000 -0.015 0.000 1.248 33 A HN 2.203 nan 8.150 nan 0.000 0.424 34 A N 2.299 125.112 122.820 -0.012 0.000 2.593 34 A HA 0.920 5.240 4.320 -0.000 0.000 0.290 34 A C -3.175 174.411 177.584 0.003 0.000 1.126 34 A CA -1.676 50.360 52.037 -0.001 0.000 0.695 34 A CB 0.857 19.859 19.000 0.005 0.000 1.290 34 A HN 0.502 nan 8.150 nan 0.000 0.414 35 P HA 0.260 nan 4.420 nan 0.000 0.260 35 P C 1.003 178.319 177.300 0.027 0.000 1.185 35 P CA 2.269 65.379 63.100 0.016 0.000 0.763 35 P CB 0.366 32.077 31.700 0.018 0.000 0.776 36 G N 2.274 111.089 108.800 0.024 0.000 2.175 36 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.265 36 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.265 36 G C 0.159 175.077 174.900 0.030 0.000 0.979 36 G CA 0.391 45.516 45.100 0.040 0.000 0.663 36 G HN 0.678 nan 8.290 nan 0.000 0.533 37 K N -0.246 120.147 120.400 -0.013 0.000 2.601 37 K HA 0.583 4.903 4.320 -0.000 0.000 0.249 37 K C -1.164 175.375 176.600 -0.102 0.000 0.966 37 K CA -0.677 55.549 56.287 -0.102 0.000 0.827 37 K CB 2.069 34.529 32.500 -0.065 0.000 1.178 37 K HN 0.080 nan 8.250 nan 0.000 0.437 38 V N 5.896 125.729 119.914 -0.134 0.000 2.588 38 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 38 V C -0.446 175.585 176.094 -0.104 0.000 1.042 38 V CA -0.786 61.461 62.300 -0.089 0.000 0.877 38 V CB 1.852 33.640 31.823 -0.058 0.000 0.996 38 V HN 0.683 nan 8.190 nan 0.000 0.425 39 I N 3.784 124.310 120.570 -0.073 0.000 2.406 39 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 39 I C -0.513 175.578 176.117 -0.042 0.000 0.999 39 I CA -0.153 61.109 61.300 -0.062 0.000 1.124 39 I CB 1.743 39.714 38.000 -0.049 0.000 1.289 39 I HN 0.552 nan 8.210 nan 0.000 0.441 40 C N 4.412 123.688 119.300 -0.040 0.000 2.848 40 C HA 0.628 5.088 4.460 -0.000 0.000 0.317 40 C C -0.014 174.958 174.990 -0.030 0.000 1.260 40 C CA -0.442 58.556 59.018 -0.033 0.000 1.656 40 C CB 2.304 30.022 27.740 -0.036 0.000 2.174 40 C HN 0.750 nan 8.230 nan 0.000 0.479 44 V N 4.856 124.853 119.914 0.140 0.000 2.439 44 V HA 0.147 4.267 4.120 -0.000 0.000 0.271 44 V C 0.288 176.494 176.094 0.186 0.000 1.040 44 V CA 0.233 62.678 62.300 0.243 0.000 1.002 44 V CB 0.703 32.606 31.823 0.132 0.000 1.000 44 V HN 0.637 nan 8.190 nan 0.000 0.477 45 E N 3.136 123.437 120.200 0.167 0.000 2.281 45 E HA 0.281 4.631 4.350 -0.000 0.000 0.257 45 E C 0.815 177.337 176.600 -0.129 0.000 0.971 45 E CA -0.748 55.599 56.400 -0.089 0.000 0.839 45 E CB 1.632 31.182 29.700 -0.251 0.000 1.238 45 E HN 0.653 nan 8.360 nan 0.000 0.412 46 E N 1.108 121.242 120.200 -0.110 0.000 2.097 46 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 46 E C 1.462 178.005 176.600 -0.095 0.000 1.000 46 E CA 1.919 58.277 56.400 -0.071 0.000 0.804 46 E CB 0.067 29.734 29.700 -0.055 0.000 0.740 46 E HN 0.552 nan 8.360 nan 0.000 0.454 47 E N -1.065 119.009 120.200 -0.209 0.000 2.401 47 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 47 E C 1.114 177.659 176.600 -0.093 0.000 1.023 47 E CA 1.347 57.634 56.400 -0.189 0.000 0.859 47 E CB -0.305 29.238 29.700 -0.260 0.000 0.780 47 E HN 0.584 nan 8.360 nan 0.000 0.523 48 H N 0.447 119.518 119.070 0.001 0.000 2.622 48 H HA 0.107 4.663 4.556 0.000 0.000 0.269 48 H C 0.519 175.884 175.328 0.061 0.000 0.977 48 H CA 0.294 56.353 56.048 0.017 0.000 1.179 48 H CB 0.719 30.490 29.762 0.016 0.000 1.458 48 H HN 0.180 nan 8.280 nan 0.000 0.531 49 T N -0.186 114.461 114.554 0.155 0.000 2.934 49 T HA 0.204 4.554 4.350 -0.000 0.000 0.283 49 T C 0.571 175.378 174.700 0.178 0.000 1.005 49 T CA -1.070 61.115 62.100 0.142 0.000 1.041 49 T CB 1.961 70.879 68.868 0.083 0.000 1.042 49 T HN 0.272 nan 8.240 nan 0.000 0.505 50 N N 0.915 119.717 118.700 0.170 0.000 2.452 50 N HA 0.472 5.212 4.740 -0.000 0.000 0.296 50 N C 1.566 177.134 175.510 0.096 0.000 1.304 50 N CA -0.286 52.883 53.050 0.197 0.000 0.956 50 N CB -0.441 38.032 38.487 -0.023 0.000 1.106 50 N HN 0.716 nan 8.380 nan 0.000 0.555 51 A N -0.435 122.422 122.820 0.061 0.000 1.969 51 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 51 A C 1.897 179.490 177.584 0.015 0.000 1.169 51 A CA 1.410 53.468 52.037 0.035 0.000 0.635 51 A CB -1.182 17.832 19.000 0.024 0.000 0.810 51 A HN 0.722 nan 8.150 nan 0.000 0.445 52 I N -4.377 116.194 120.570 0.002 0.000 3.735 52 I HA 0.449 4.619 4.170 -0.000 0.000 0.310 52 I C 1.095 177.214 176.117 0.003 0.000 1.270 52 I CA 0.611 61.909 61.300 -0.004 0.000 1.207 52 I CB -0.293 37.696 38.000 -0.018 0.000 1.013 52 I HN 0.333 nan 8.210 nan 0.000 0.452 53 G N 1.962 110.771 108.800 0.015 0.000 2.141 53 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 53 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 53 G C 0.229 175.145 174.900 0.026 0.000 0.982 53 G CA 0.350 45.462 45.100 0.021 0.000 0.662 53 G HN 0.765 nan 8.290 nan 0.000 0.527 54 T N -2.208 112.360 114.554 0.024 0.000 2.942 54 T HA 0.712 5.062 4.350 -0.000 0.000 0.289 54 T C 0.249 174.980 174.700 0.051 0.000 1.044 54 T CA -0.586 61.531 62.100 0.028 0.000 1.023 54 T CB 2.336 71.208 68.868 0.006 0.000 1.123 54 T HN 1.269 nan 8.240 nan 0.000 0.512 55 L N 2.514 123.777 121.223 0.067 0.000 2.667 55 L HA 0.137 4.477 4.340 -0.000 0.000 0.278 55 L C 0.341 177.271 176.870 0.099 0.000 1.217 55 L CA 0.468 55.368 54.840 0.100 0.000 0.935 55 L CB -0.855 41.254 42.059 0.084 0.000 1.193 55 L HN 0.889 nan 8.230 nan 0.000 0.493 56 H N 3.644 122.746 119.070 0.054 0.000 2.886 56 H HA 0.206 4.762 4.556 -0.000 0.000 0.329 56 H C 1.354 176.713 175.328 0.052 0.000 1.044 56 H CA 0.977 57.047 56.048 0.038 0.000 1.456 56 H CB 1.205 31.000 29.762 0.055 0.000 1.464 56 H HN 0.859 nan 8.280 nan 0.000 0.573 57 G N 3.024 111.736 108.800 -0.147 0.000 2.485 57 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 57 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 57 G C 1.657 176.726 174.900 0.282 0.000 1.115 57 G CA 0.620 45.723 45.100 0.006 0.000 0.751 57 G HN 0.759 nan 8.290 nan 0.000 0.567 58 G N 0.318 109.423 108.800 0.509 0.000 2.430 58 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 58 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 58 G C 1.634 176.700 174.900 0.275 0.000 1.146 58 G CA 0.842 46.177 45.100 0.392 0.000 0.793 58 G HN 0.388 nan 8.290 nan 0.000 0.537 59 L N 0.870 122.250 121.223 0.263 0.000 2.131 59 L HA 0.130 4.470 4.340 -0.000 0.000 0.206 59 L C 2.769 179.703 176.870 0.107 0.000 1.087 59 L CA 2.098 57.022 54.840 0.140 0.000 0.767 59 L CB -0.974 41.146 42.059 0.101 0.000 0.917 59 L HN 0.116 nan 8.230 nan 0.000 0.441 60 T N 0.138 114.782 114.554 0.150 0.000 2.684 60 T HA -0.195 4.154 4.350 -0.000 0.000 0.267 60 T C 1.912 176.656 174.700 0.072 0.000 1.036 60 T CA 1.578 63.745 62.100 0.111 0.000 1.148 60 T CB -0.523 68.470 68.868 0.210 0.000 0.863 60 T HN 0.525 nan 8.240 nan 0.000 0.436 61 A N 1.056 123.950 122.820 0.122 0.000 1.908 61 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 61 A C 2.547 180.152 177.584 0.035 0.000 1.181 61 A CA 2.185 54.262 52.037 0.066 0.000 0.627 61 A CB -1.202 17.868 19.000 0.115 0.000 0.818 61 A HN 0.493 nan 8.150 nan 0.000 0.445 62 T N 0.247 114.856 114.554 0.092 0.000 2.821 62 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 62 T C 1.792 176.509 174.700 0.028 0.000 1.046 62 T CA 1.281 63.444 62.100 0.105 0.000 1.139 62 T CB -0.325 68.660 68.868 0.196 0.000 0.871 62 T HN 0.359 nan 8.240 nan 0.000 0.454 63 L N 0.626 121.850 121.223 0.002 0.000 2.046 63 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 63 L C 2.632 179.476 176.870 -0.043 0.000 1.077 63 L CA 0.914 55.736 54.840 -0.030 0.000 0.747 63 L CB -0.589 41.447 42.059 -0.040 0.000 0.896 63 L HN 0.148 nan 8.230 nan 0.000 0.432 64 V N -0.251 119.626 119.914 -0.061 0.000 2.261 64 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 64 V C 2.330 178.327 176.094 -0.161 0.000 1.047 64 V CA 2.128 64.364 62.300 -0.106 0.000 1.015 64 V CB -0.497 31.242 31.823 -0.139 0.000 0.642 64 V HN 0.523 nan 8.190 nan 0.000 0.446 65 D N 0.125 120.401 120.400 -0.206 0.000 2.106 65 D HA -0.207 4.433 4.640 -0.000 0.000 0.191 65 D C 2.041 178.331 176.300 -0.017 0.000 0.997 65 D CA 1.750 55.621 54.000 -0.215 0.000 0.834 65 D CB -0.285 40.460 40.800 -0.092 0.000 0.956 65 D HN 0.403 nan 8.370 nan 0.000 0.448 66 N N -0.049 118.653 118.700 0.003 0.000 2.135 66 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 66 N C 2.250 177.768 175.510 0.013 0.000 1.027 66 N CA 0.654 53.718 53.050 0.023 0.000 0.849 66 N CB -0.053 38.444 38.487 0.017 0.000 1.002 66 N HN 0.314 nan 8.380 nan 0.000 0.425 67 I N 0.845 121.411 120.570 -0.007 0.000 2.493 67 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 67 I C 2.563 178.681 176.117 0.002 0.000 1.160 67 I CA 0.644 61.936 61.300 -0.013 0.000 1.445 67 I CB -0.261 37.721 38.000 -0.030 0.000 1.086 67 I HN 0.125 nan 8.210 nan 0.000 0.433 68 S N -0.014 115.700 115.700 0.023 0.000 2.383 68 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 68 S C 1.356 176.004 174.600 0.080 0.000 1.026 68 S CA 0.905 59.147 58.200 0.071 0.000 0.981 68 S CB -0.481 62.809 63.200 0.150 0.000 0.818 68 S HN 0.341 nan 8.310 nan 0.000 0.472 72 L N 0.951 122.180 121.223 0.011 0.000 2.191 72 L HA 0.069 4.408 4.340 -0.000 0.000 0.212 72 L C 2.157 179.025 176.870 -0.003 0.000 1.103 72 L CA 1.771 56.613 54.840 0.004 0.000 0.769 72 L CB -0.643 41.413 42.059 -0.004 0.000 0.908 72 L HN 0.533 nan 8.230 nan 0.000 0.438 73 L N -2.001 119.221 121.223 -0.002 0.000 2.217 73 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 73 L C 1.330 178.198 176.870 -0.004 0.000 1.107 73 L CA 0.326 55.164 54.840 -0.004 0.000 0.783 73 L CB -0.321 41.736 42.059 -0.003 0.000 0.919 73 L HN 0.200 nan 8.230 nan 0.000 0.442 74 C N 0.336 119.635 119.300 -0.002 0.000 2.554 74 C HA 0.236 4.696 4.460 -0.000 0.000 0.434 74 C C 0.960 175.952 174.990 0.003 0.000 1.316 74 C CA -0.123 58.894 59.018 -0.001 0.000 1.671 74 C CB -1.677 26.061 27.740 -0.004 0.000 2.172 74 C HN 0.249 nan 8.230 nan 0.000 0.601 75 T N -0.740 113.815 114.554 0.001 0.000 2.883 75 T HA 0.183 4.533 4.350 -0.000 0.000 0.296 75 T C 0.925 175.625 174.700 0.000 0.000 1.117 75 T CA -0.463 61.640 62.100 0.004 0.000 1.006 75 T CB 1.542 70.413 68.868 0.004 0.000 1.191 75 T HN 0.406 nan 8.240 nan 0.000 0.508 76 E N 0.520 120.721 120.200 0.002 0.000 2.058 76 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 76 E C 2.100 178.696 176.600 -0.005 0.000 0.997 76 E CA 1.178 57.578 56.400 -0.001 0.000 0.801 76 E CB 0.063 29.764 29.700 0.001 0.000 0.746 76 E HN 0.361 nan 8.360 nan 0.000 0.450 77 R N -0.046 120.449 120.500 -0.009 0.000 2.090 77 R HA -0.074 4.266 4.340 -0.000 0.000 0.228 77 R C 1.213 177.503 176.300 -0.017 0.000 1.110 77 R CA 1.121 57.212 56.100 -0.016 0.000 0.973 77 R CB -0.113 30.174 30.300 -0.023 0.000 0.869 77 R HN 0.266 nan 8.270 nan 0.000 0.440 78 G N -0.155 108.637 108.800 -0.015 0.000 2.249 78 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.273 78 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.273 78 G C -0.134 174.754 174.900 -0.020 0.000 1.036 78 G CA 0.371 45.463 45.100 -0.014 0.000 0.824 78 G HN 0.624 nan 8.290 nan 0.000 0.504 79 A N 0.419 123.221 122.820 -0.030 0.000 2.289 79 A HA 0.789 5.109 4.320 -0.000 0.000 0.298 79 A C 0.003 177.563 177.584 -0.040 0.000 1.208 79 A CA -0.800 51.213 52.037 -0.040 0.000 0.845 79 A CB 1.094 20.058 19.000 -0.060 0.000 1.125 79 A HN 0.159 nan 8.150 nan 0.000 0.517 80 P HA 0.028 nan 4.420 nan 0.000 0.216 80 P C 0.917 178.195 177.300 -0.037 0.000 1.153 80 P CA 1.542 64.629 63.100 -0.021 0.000 0.844 80 P CB -0.106 31.589 31.700 -0.007 0.000 0.787 81 G N -0.707 108.061 108.800 -0.053 0.000 2.814 81 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.677 81 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.677 81 G C -0.792 174.085 174.900 -0.039 0.000 1.429 81 G CA -0.394 44.662 45.100 -0.074 0.000 0.868 81 G HN 0.252 nan 8.290 nan 0.000 0.553 82 V N 0.644 120.541 119.914 -0.027 0.000 2.628 82 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 82 V C 0.901 176.982 176.094 -0.022 0.000 1.045 82 V CA -0.296 62.008 62.300 0.006 0.000 0.905 82 V CB 1.821 33.668 31.823 0.040 0.000 0.997 82 V HN 1.126 nan 8.190 nan 0.000 0.436 83 S N 2.211 117.914 115.700 0.005 0.000 2.552 83 S HA 0.224 4.694 4.470 -0.000 0.000 0.289 83 S C 0.747 175.341 174.600 -0.010 0.000 1.304 83 S CA -0.235 57.965 58.200 0.001 0.000 1.063 83 S CB 1.159 64.461 63.200 0.169 0.000 0.848 83 S HN 0.558 nan 8.310 nan 0.000 0.499 84 V N 1.806 121.695 119.914 -0.042 0.000 3.058 84 V HA 0.256 4.376 4.120 -0.000 0.000 0.233 84 V C 0.298 176.402 176.094 0.017 0.000 1.255 84 V CA 0.523 62.808 62.300 -0.025 0.000 1.267 84 V CB 0.217 32.008 31.823 -0.053 0.000 1.049 84 V HN 0.686 nan 8.190 nan 0.000 0.486 88 I N 1.832 122.365 120.570 -0.061 0.000 2.498 88 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 88 I C -0.453 175.503 176.117 -0.268 0.000 1.032 88 I CA -0.620 60.548 61.300 -0.219 0.000 1.073 88 I CB 2.417 40.210 38.000 -0.346 0.000 1.251 88 I HN 0.393 nan 8.210 nan 0.000 0.426 89 T N 4.779 119.148 114.554 -0.307 0.000 2.779 89 T HA 0.558 4.908 4.350 -0.000 0.000 0.280 89 T C -0.743 173.782 174.700 -0.292 0.000 0.987 89 T CA -0.352 61.640 62.100 -0.180 0.000 0.966 89 T CB 0.653 69.478 68.868 -0.072 0.000 0.933 89 T HN 0.194 nan 8.240 nan 0.000 0.442 93 P HA 0.529 nan 4.420 nan 0.000 0.269 93 P C -0.907 176.416 177.300 0.039 0.000 1.215 93 P CA -0.309 62.814 63.100 0.039 0.000 0.780 93 P CB 0.414 32.126 31.700 0.019 0.000 0.898 94 A N 0.602 123.448 122.820 0.043 0.000 2.273 94 A HA 0.633 4.953 4.320 -0.000 0.000 0.315 94 A C 0.147 177.755 177.584 0.039 0.000 1.256 94 A CA -0.579 51.483 52.037 0.040 0.000 0.851 94 A CB 0.103 19.130 19.000 0.045 0.000 1.172 94 A HN 0.529 nan 8.150 nan 0.000 0.508 95 K N 1.794 122.213 120.400 0.033 0.000 2.087 95 K HA 0.675 4.995 4.320 -0.000 0.000 0.255 95 K C -0.057 176.566 176.600 0.038 0.000 0.988 95 K CA -0.646 55.660 56.287 0.031 0.000 0.915 95 K CB 0.465 32.978 32.500 0.022 0.000 1.043 95 K HN 1.323 nan 8.250 nan 0.000 0.457 96 L N 1.427 122.672 121.223 0.037 0.000 2.559 96 L HA 0.331 4.671 4.340 -0.000 0.000 0.282 96 L C 1.589 178.479 176.870 0.032 0.000 1.232 96 L CA 2.430 57.293 54.840 0.039 0.000 0.885 96 L CB -0.075 41.999 42.059 0.026 0.000 1.131 96 L HN 1.353 nan 8.230 nan 0.000 0.498 97 G N 2.394 111.217 108.800 0.038 0.000 2.253 97 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 97 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 97 G C 0.407 175.325 174.900 0.031 0.000 0.998 97 G CA 0.320 45.438 45.100 0.030 0.000 0.621 97 G HN 0.806 nan 8.290 nan 0.000 0.524 98 E N 1.265 121.486 120.200 0.034 0.000 2.373 98 E HA 0.314 4.663 4.350 -0.000 0.000 0.267 98 E C -0.730 175.888 176.600 0.030 0.000 1.032 98 E CA -0.371 56.046 56.400 0.029 0.000 0.889 98 E CB 0.298 30.015 29.700 0.029 0.000 0.984 98 E HN 0.247 nan 8.360 nan 0.000 0.425 99 D N 4.035 124.448 120.400 0.021 0.000 2.249 99 D HA 0.255 4.895 4.640 -0.000 0.000 0.246 99 D C -0.070 176.236 176.300 0.011 0.000 1.114 99 D CA -0.164 53.846 54.000 0.016 0.000 0.854 99 D CB 0.827 41.635 40.800 0.013 0.000 1.132 99 D HN 0.378 nan 8.370 nan 0.000 0.461 100 I N -1.174 119.398 120.570 0.004 0.000 2.693 100 I HA 0.610 4.780 4.170 -0.000 0.000 0.303 100 I C -0.789 175.322 176.117 -0.010 0.000 1.025 100 I CA -0.977 60.322 61.300 -0.002 0.000 1.086 100 I CB 2.033 40.030 38.000 -0.006 0.000 1.268 100 I HN -0.106 nan 8.210 nan 0.000 0.440 101 V N 5.547 125.456 119.914 -0.008 0.000 2.417 101 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 101 V C -0.282 175.802 176.094 -0.018 0.000 1.024 101 V CA -0.364 61.929 62.300 -0.013 0.000 0.861 101 V CB 1.487 33.307 31.823 -0.006 0.000 0.985 101 V HN 0.516 nan 8.190 nan 0.000 0.436 102 I N 3.910 124.464 120.570 -0.028 0.000 2.359 102 I HA 0.425 4.595 4.170 -0.000 0.000 0.284 102 I C 0.324 176.414 176.117 -0.045 0.000 1.018 102 I CA 0.225 61.505 61.300 -0.034 0.000 1.173 102 I CB 1.622 39.597 38.000 -0.041 0.000 1.326 102 I HN 0.520 nan 8.210 nan 0.000 0.462 103 T N 5.385 119.912 114.554 -0.045 0.000 2.771 103 T HA 0.813 5.163 4.350 -0.000 0.000 0.281 103 T C -0.183 174.447 174.700 -0.118 0.000 0.982 103 T CA -0.640 61.406 62.100 -0.091 0.000 0.978 103 T CB 1.446 70.282 68.868 -0.053 0.000 0.930 103 T HN 0.614 nan 8.240 nan 0.000 0.447 104 A N 3.392 126.087 122.820 -0.207 0.000 2.355 104 A HA 0.756 5.076 4.320 -0.000 0.000 0.317 104 A C -1.123 176.277 177.584 -0.307 0.000 1.094 104 A CA -0.729 51.215 52.037 -0.156 0.000 0.764 104 A CB 0.686 19.645 19.000 -0.068 0.000 1.230 104 A HN 0.964 nan 8.150 nan 0.000 0.448 105 H N 0.073 119.160 119.070 0.029 0.000 2.600 105 H HA 0.489 5.045 4.556 -0.000 0.000 0.357 105 H C -0.729 174.627 175.328 0.046 0.000 1.106 105 H CA -0.622 55.445 56.048 0.031 0.000 1.193 105 H CB 1.993 31.771 29.762 0.026 0.000 1.594 105 H HN 0.390 nan 8.280 nan 0.000 0.526 106 V N 5.032 125.044 119.914 0.163 0.000 2.389 106 V HA 0.002 4.122 4.120 -0.000 0.000 0.264 106 V C 1.123 177.298 176.094 0.136 0.000 1.049 106 V CA 0.131 62.506 62.300 0.124 0.000 0.932 106 V CB 0.270 32.143 31.823 0.082 0.000 1.011 106 V HN 0.758 nan 8.190 nan 0.000 0.475 107 L N 3.560 124.871 121.223 0.147 0.000 2.131 107 L HA 0.154 4.494 4.340 -0.000 0.000 0.206 107 L C 0.904 177.839 176.870 0.108 0.000 1.087 107 L CA 0.886 55.793 54.840 0.112 0.000 0.767 107 L CB -0.068 42.053 42.059 0.105 0.000 0.917 107 L HN 0.705 nan 8.230 nan 0.000 0.441 108 K N 0.167 120.676 120.400 0.181 0.000 2.639 108 K HA 0.290 4.610 4.320 -0.000 0.000 0.279 108 K C -1.904 174.845 176.600 0.248 0.000 0.976 108 K CA -0.684 55.717 56.287 0.189 0.000 0.861 108 K CB 1.196 33.792 32.500 0.160 0.000 1.436 108 K HN 0.056 nan 8.250 nan 0.000 0.400 109 Q N 1.821 121.716 119.800 0.159 0.000 2.281 109 Q HA 0.636 4.975 4.340 -0.000 0.000 0.263 109 Q C -0.886 175.157 176.000 0.070 0.000 0.989 109 Q CA -1.069 54.788 55.803 0.090 0.000 0.852 109 Q CB 2.192 30.946 28.738 0.026 0.000 1.337 109 Q HN 0.740 nan 8.270 nan 0.000 0.418 110 G N 1.107 109.940 108.800 0.055 0.000 2.990 110 G HA2 0.517 4.477 3.960 -0.000 0.000 0.208 110 G HA3 0.517 4.477 3.960 -0.000 0.000 0.208 110 G C 0.602 175.499 174.900 -0.005 0.000 1.334 110 G CA -0.026 45.100 45.100 0.043 0.000 1.024 110 G HN 0.665 nan 8.290 nan 0.000 0.574 111 K N -1.293 119.105 120.400 -0.004 0.000 2.057 111 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 111 K C 2.281 178.840 176.600 -0.069 0.000 1.050 111 K CA 2.627 58.898 56.287 -0.027 0.000 0.935 111 K CB -1.160 31.334 32.500 -0.010 0.000 0.715 111 K HN 0.894 nan 8.250 nan 0.000 0.439 112 T N -3.634 110.877 114.554 -0.071 0.000 2.975 112 T HA 0.440 4.790 4.350 -0.000 0.000 0.261 112 T C -0.035 174.559 174.700 -0.176 0.000 0.984 112 T CA -0.371 61.634 62.100 -0.159 0.000 0.911 112 T CB 0.389 69.213 68.868 -0.072 0.000 1.127 112 T HN 0.047 nan 8.240 nan 0.000 0.514 113 L N 2.011 123.154 121.223 -0.132 0.000 2.365 113 L HA 0.881 5.221 4.340 -0.000 0.000 0.273 113 L C -0.414 176.195 176.870 -0.435 0.000 1.000 113 L CA -1.509 53.158 54.840 -0.289 0.000 0.819 113 L CB 1.472 43.379 42.059 -0.253 0.000 1.284 113 L HN 0.357 nan 8.230 nan 0.000 0.418 114 A N 3.216 125.670 122.820 -0.610 0.000 2.365 114 A HA 0.895 5.215 4.320 -0.000 0.000 0.318 114 A C -1.503 175.662 177.584 -0.699 0.000 1.091 114 A CA -0.342 51.421 52.037 -0.457 0.000 0.763 114 A CB 0.887 19.749 19.000 -0.230 0.000 1.248 114 A HN 0.410 nan 8.150 nan 0.000 0.442 115 F N 0.911 120.853 119.950 -0.012 0.000 2.518 115 F HA 0.636 5.163 4.527 -0.000 0.000 0.323 115 F C 0.742 176.560 175.800 0.032 0.000 1.129 115 F CA -0.259 57.743 58.000 0.003 0.000 0.920 115 F CB 2.701 41.707 39.000 0.010 0.000 1.160 115 F HN 0.674 nan 8.300 nan 0.000 0.440 116 T N -1.277 113.404 114.554 0.211 0.000 2.907 116 T HA 0.781 5.131 4.350 -0.000 0.000 0.290 116 T C -0.887 173.918 174.700 0.175 0.000 1.066 116 T CA -0.944 61.263 62.100 0.179 0.000 1.012 116 T CB 1.923 70.884 68.868 0.155 0.000 1.184 116 T HN 0.549 nan 8.240 nan 0.000 0.522 117 S N 0.027 115.820 115.700 0.154 0.000 2.547 117 S HA 0.687 5.157 4.470 -0.000 0.000 0.281 117 S C -1.562 173.107 174.600 0.115 0.000 1.118 117 S CA -0.594 57.682 58.200 0.127 0.000 0.947 117 S CB 1.149 64.422 63.200 0.122 0.000 1.053 117 S HN 0.814 nan 8.310 nan 0.000 0.482 118 V N 4.183 124.135 119.914 0.064 0.000 2.569 118 V HA 0.467 4.587 4.120 -0.000 0.000 0.301 118 V C -1.447 174.654 176.094 0.011 0.000 1.044 118 V CA -0.856 61.461 62.300 0.029 0.000 0.874 118 V CB 2.018 33.836 31.823 -0.008 0.000 1.002 118 V HN 0.860 nan 8.190 nan 0.000 0.424 119 D N 4.450 124.864 120.400 0.023 0.000 2.256 119 D HA 0.660 5.300 4.640 -0.000 0.000 0.240 119 D C -0.671 175.626 176.300 -0.005 0.000 1.062 119 D CA -0.262 53.745 54.000 0.011 0.000 0.832 119 D CB 1.928 42.750 40.800 0.038 0.000 1.135 119 D HN 0.214 nan 8.370 nan 0.000 0.484 120 L N 2.262 123.475 121.223 -0.016 0.000 2.289 120 L HA 0.574 4.914 4.340 -0.000 0.000 0.285 120 L C 0.696 177.565 176.870 -0.001 0.000 1.049 120 L CA -0.369 54.464 54.840 -0.011 0.000 0.804 120 L CB 1.324 43.375 42.059 -0.013 0.000 1.195 120 L HN 0.451 nan 8.230 nan 0.000 0.428 121 T N -1.337 113.219 114.554 0.003 0.000 2.903 121 T HA 0.396 4.746 4.350 -0.000 0.000 0.299 121 T C -0.441 174.264 174.700 0.008 0.000 1.093 121 T CA -0.964 61.141 62.100 0.008 0.000 1.002 121 T CB 1.597 70.471 68.868 0.010 0.000 1.127 121 T HN 0.383 nan 8.240 nan 0.000 0.488 122 N N 1.425 120.132 118.700 0.011 0.000 2.452 122 N HA 0.050 4.790 4.740 -0.000 0.000 0.266 122 N C 1.028 176.543 175.510 0.010 0.000 1.175 122 N CA -0.098 52.959 53.050 0.012 0.000 0.945 122 N CB 1.399 39.894 38.487 0.014 0.000 1.063 122 N HN 0.883 nan 8.380 nan 0.000 0.472 123 K N 3.743 124.148 120.400 0.008 0.000 2.063 123 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 123 K C 1.515 178.120 176.600 0.008 0.000 1.048 123 K CA 1.650 57.941 56.287 0.007 0.000 0.928 123 K CB -0.069 32.435 32.500 0.006 0.000 0.713 123 K HN 0.628 nan 8.250 nan 0.000 0.442 124 A N 0.343 123.168 122.820 0.009 0.000 1.855 124 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 124 A C 2.139 179.728 177.584 0.008 0.000 1.191 124 A CA 2.164 54.206 52.037 0.008 0.000 0.613 124 A CB -0.880 18.125 19.000 0.009 0.000 0.829 124 A HN 0.602 nan 8.150 nan 0.000 0.442 125 T N -4.742 109.817 114.554 0.009 0.000 3.086 125 T HA 0.401 4.751 4.350 -0.000 0.000 0.250 125 T C 1.426 176.131 174.700 0.009 0.000 1.074 125 T CA 1.098 63.203 62.100 0.009 0.000 0.988 125 T CB 0.117 68.990 68.868 0.010 0.000 0.988 125 T HN 1.708 nan 8.240 nan 0.000 0.530 126 G N 1.827 110.633 108.800 0.010 0.000 2.205 126 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.269 126 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.269 126 G C 0.047 174.954 174.900 0.011 0.000 0.977 126 G CA 0.661 45.767 45.100 0.010 0.000 0.652 126 G HN 0.866 nan 8.290 nan 0.000 0.539 127 K N 0.191 120.598 120.400 0.011 0.000 2.412 127 K HA 0.396 4.716 4.320 -0.000 0.000 0.281 127 K C 0.575 177.182 176.600 0.013 0.000 1.027 127 K CA -0.879 55.415 56.287 0.012 0.000 0.989 127 K CB 0.237 32.744 32.500 0.013 0.000 0.935 127 K HN 0.138 nan 8.250 nan 0.000 0.475 128 L N 6.120 127.350 121.223 0.012 0.000 2.462 128 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 128 L C 0.677 177.555 176.870 0.014 0.000 1.166 128 L CA 0.758 55.604 54.840 0.010 0.000 0.880 128 L CB 0.463 42.526 42.059 0.006 0.000 1.142 128 L HN 0.779 nan 8.230 nan 0.000 0.473 129 I N 3.676 124.254 120.570 0.014 0.000 2.729 129 I HA 0.291 4.461 4.170 -0.000 0.000 0.256 129 I C 0.704 176.836 176.117 0.025 0.000 1.115 129 I CA 0.648 61.966 61.300 0.029 0.000 1.446 129 I CB 0.061 38.081 38.000 0.033 0.000 1.176 129 I HN 0.736 nan 8.210 nan 0.000 0.446 130 A N 0.184 122.992 122.820 -0.020 0.000 2.610 130 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 130 A C -1.332 176.185 177.584 -0.111 0.000 1.086 130 A CA -0.365 51.608 52.037 -0.106 0.000 0.677 130 A CB 1.803 20.691 19.000 -0.187 0.000 1.278 130 A HN 0.138 nan 8.150 nan 0.000 0.414 131 Q N 0.286 119.991 119.800 -0.158 0.000 2.285 131 Q HA 0.569 4.909 4.340 -0.000 0.000 0.269 131 Q C -0.580 175.348 176.000 -0.121 0.000 1.030 131 Q CA -0.465 55.278 55.803 -0.100 0.000 0.788 131 Q CB 2.146 30.850 28.738 -0.057 0.000 1.266 131 Q HN 1.322 nan 8.270 nan 0.000 0.438 132 G N 2.814 111.566 108.800 -0.080 0.000 2.482 132 G HA2 0.636 4.596 3.960 -0.000 0.000 0.317 132 G HA3 0.636 4.596 3.960 -0.000 0.000 0.317 132 G C -1.143 173.759 174.900 0.004 0.000 1.241 132 G CA -0.555 44.506 45.100 -0.065 0.000 0.967 132 G HN 0.408 nan 8.290 nan 0.000 0.482 133 R N 0.757 121.279 120.500 0.036 0.000 2.437 133 R HA 0.402 4.742 4.340 -0.000 0.000 0.310 133 R C -1.462 174.946 176.300 0.180 0.000 0.955 133 R CA -0.928 55.233 56.100 0.102 0.000 0.851 133 R CB 1.651 32.002 30.300 0.085 0.000 1.161 133 R HN 0.645 nan 8.270 nan 0.000 0.446 134 H N 0.524 119.639 119.070 0.075 0.000 2.547 134 H HA 0.443 4.999 4.556 -0.000 0.000 0.342 134 H C -0.973 174.395 175.328 0.066 0.000 1.048 134 H CA -0.200 55.882 56.048 0.058 0.000 1.204 134 H CB 1.521 31.303 29.762 0.033 0.000 1.493 134 H HN 0.354 nan 8.280 nan 0.000 0.511 135 T N 6.037 120.554 114.554 -0.061 0.000 2.779 135 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 135 T C -0.512 173.938 174.700 -0.417 0.000 0.987 135 T CA -0.838 61.132 62.100 -0.217 0.000 0.966 135 T CB 0.589 69.446 68.868 -0.020 0.000 0.933 135 T HN 0.440 nan 8.240 nan 0.000 0.442 136 K N 1.808 121.923 120.400 -0.475 0.000 2.375 136 K HA 0.407 4.727 4.320 -0.000 0.000 0.249 136 K C -1.028 175.435 176.600 -0.229 0.000 0.942 136 K CA -1.038 55.036 56.287 -0.356 0.000 0.806 136 K CB 2.074 34.353 32.500 -0.367 0.000 1.227 136 K HN 0.574 nan 8.250 nan 0.000 0.430 137 H N 2.281 121.225 119.070 -0.210 0.000 2.527 137 H HA 0.381 4.937 4.556 -0.000 0.000 0.321 137 H C -0.828 174.428 175.328 -0.120 0.000 1.087 137 H CA -0.173 55.784 56.048 -0.153 0.000 1.337 137 H CB 0.490 30.190 29.762 -0.103 0.000 1.440 137 H HN 0.383 nan 8.280 nan 0.000 0.490 138 L N 0.000 120.884 121.223 -0.565 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.604 54.840 -0.394 0.000 0.813 138 L CB 0.000 41.908 42.059 -0.251 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502