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 3cme_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGEADADVED IADKVEELR 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 0.000 177.065 177.300 -0.392 0.000 1.155 1 P CA 0.000 62.775 63.100 -0.541 0.000 0.800 1 P CB 0.000 31.508 31.700 -0.321 0.000 0.726 2 V N -0.602 119.132 119.914 -0.301 0.000 2.719 2 V HA -0.060 4.060 4.120 0.000 0.000 0.252 2 V C 2.024 178.090 176.094 -0.048 0.000 1.065 2 V CA 1.803 64.036 62.300 -0.111 0.000 1.086 2 V CB -1.242 30.573 31.823 -0.014 0.000 0.700 2 V HN 0.446 nan 8.190 nan 0.000 0.467 3 Y N 0.015 120.254 120.300 -0.101 0.000 2.462 3 Y HA 0.673 5.223 4.550 0.000 0.000 0.261 3 Y C 0.616 176.446 175.900 -0.116 0.000 1.146 3 Y CA -0.943 57.107 58.100 -0.083 0.000 1.283 3 Y CB -0.757 37.648 38.460 -0.090 0.000 1.090 3 Y HN 0.037 nan 8.280 nan 0.000 0.526 4 V N 2.794 122.411 119.914 -0.496 0.000 2.407 4 V HA 0.182 4.302 4.120 0.000 0.000 0.278 4 V C -0.189 175.786 176.094 -0.198 0.000 1.037 4 V CA -0.518 61.427 62.300 -0.592 0.000 0.900 4 V CB 1.514 32.734 31.823 -1.004 0.000 0.983 4 V HN 0.281 nan 8.190 nan 0.000 0.459 5 D N 4.030 124.420 120.400 -0.017 0.000 2.513 5 D HA 0.270 4.910 4.640 0.000 0.000 0.222 5 D C -0.548 175.902 176.300 0.250 0.000 1.210 5 D CA 0.497 54.571 54.000 0.123 0.000 0.825 5 D CB 0.907 41.873 40.800 0.277 0.000 1.037 5 D HN 0.528 nan 8.370 nan 0.000 0.506 6 F N -0.756 119.318 119.950 0.206 0.000 2.704 6 F HA 0.326 4.853 4.527 -0.000 0.000 0.312 6 F C -1.539 174.370 175.800 0.180 0.000 1.108 6 F CA -1.494 56.594 58.000 0.146 0.000 1.005 6 F CB 0.661 39.727 39.000 0.111 0.000 1.277 6 F HN -0.372 nan 8.300 nan 0.000 0.445 7 D N 1.866 122.429 120.400 0.272 0.000 2.210 7 D HA 0.582 5.222 4.640 0.000 0.000 0.249 7 D C -1.091 175.387 176.300 0.297 0.000 1.078 7 D CA -0.304 53.815 54.000 0.199 0.000 0.875 7 D CB 2.026 42.887 40.800 0.102 0.000 1.175 7 D HN 0.577 nan 8.370 nan 0.000 0.440 8 V N 5.358 125.440 119.914 0.280 0.000 2.439 8 V HA 0.349 4.469 4.120 0.000 0.000 0.282 8 V C -1.973 174.207 176.094 0.145 0.000 1.039 8 V CA -1.711 60.733 62.300 0.241 0.000 0.913 8 V CB 1.347 33.324 31.823 0.258 0.000 0.983 8 V HN 0.650 nan 8.190 nan 0.000 0.460 9 P HA 0.084 nan 4.420 nan 0.000 0.262 9 P C 0.751 178.094 177.300 0.071 0.000 1.199 9 P CA 0.183 63.326 63.100 0.072 0.000 0.763 9 P CB 0.837 32.568 31.700 0.051 0.000 0.790 10 A N 4.416 127.275 122.820 0.065 0.000 1.971 10 A HA -0.287 4.033 4.320 0.000 0.000 0.222 10 A C 1.799 179.418 177.584 0.060 0.000 1.182 10 A CA 2.037 54.113 52.037 0.064 0.000 0.649 10 A CB -1.008 18.023 19.000 0.051 0.000 0.818 10 A HN 0.511 nan 8.150 nan 0.000 0.458 11 D N -0.480 119.949 120.400 0.048 0.000 2.144 11 D HA -0.130 4.510 4.640 0.000 0.000 0.199 11 D C 1.945 178.272 176.300 0.045 0.000 0.984 11 D CA 1.215 55.240 54.000 0.041 0.000 0.834 11 D CB -0.272 40.547 40.800 0.031 0.000 0.955 11 D HN 0.527 nan 8.370 nan 0.000 0.465 12 L N 0.983 122.234 121.223 0.048 0.000 1.988 12 L HA -0.158 4.182 4.340 0.000 0.000 0.207 12 L C 2.543 179.455 176.870 0.069 0.000 1.071 12 L CA 1.344 56.211 54.840 0.045 0.000 0.744 12 L CB -0.227 41.854 42.059 0.037 0.000 0.893 12 L HN -0.063 nan 8.230 nan 0.000 0.433 13 E N -0.100 120.155 120.200 0.090 0.000 2.169 13 E HA -0.314 4.036 4.350 0.000 0.000 0.202 13 E C 1.593 178.265 176.600 0.120 0.000 1.016 13 E CA 1.970 58.445 56.400 0.125 0.000 0.817 13 E CB -0.015 29.763 29.700 0.129 0.000 0.736 13 E HN 0.561 nan 8.360 nan 0.000 0.462 14 D N 0.636 121.089 120.400 0.088 0.000 2.078 14 D HA -0.168 4.472 4.640 0.000 0.000 0.193 14 D C 1.653 178.000 176.300 0.078 0.000 0.990 14 D CA 1.263 55.309 54.000 0.076 0.000 0.827 14 D CB -0.406 40.428 40.800 0.057 0.000 0.975 14 D HN 0.281 nan 8.370 nan 0.000 0.451 15 D N 0.908 121.349 120.400 0.068 0.000 2.104 15 D HA -0.138 4.502 4.640 0.000 0.000 0.194 15 D C 2.063 178.418 176.300 0.092 0.000 0.994 15 D CA 1.283 55.320 54.000 0.062 0.000 0.830 15 D CB -0.243 40.583 40.800 0.043 0.000 0.959 15 D HN 0.109 nan 8.370 nan 0.000 0.452 16 A N 1.203 124.095 122.820 0.120 0.000 1.865 16 A HA -0.177 4.143 4.320 0.000 0.000 0.217 16 A C 2.495 180.269 177.584 0.317 0.000 1.191 16 A CA 1.220 53.381 52.037 0.206 0.000 0.623 16 A CB -1.009 18.106 19.000 0.192 0.000 0.826 16 A HN 0.219 nan 8.150 nan 0.000 0.444 17 L N -0.674 120.703 121.223 0.256 0.000 2.127 17 L HA -0.244 4.096 4.340 0.000 0.000 0.211 17 L C 2.637 179.539 176.870 0.054 0.000 1.089 17 L CA 1.665 56.581 54.840 0.126 0.000 0.757 17 L CB -0.687 41.426 42.059 0.089 0.000 0.899 17 L HN 0.523 nan 8.230 nan 0.000 0.434 18 E N 0.220 120.463 120.200 0.072 0.000 2.031 18 E HA -0.250 4.100 4.350 0.000 0.000 0.193 18 E C 2.349 178.974 176.600 0.041 0.000 0.994 18 E CA 1.251 57.676 56.400 0.042 0.000 0.800 18 E CB -0.239 29.488 29.700 0.044 0.000 0.752 18 E HN 0.511 nan 8.360 nan 0.000 0.447 19 A N 1.645 124.511 122.820 0.078 0.000 1.892 19 A HA -0.223 4.097 4.320 0.000 0.000 0.218 19 A C 2.237 179.868 177.584 0.078 0.000 1.188 19 A CA 1.567 53.654 52.037 0.084 0.000 0.631 19 A CB -0.773 18.298 19.000 0.117 0.000 0.822 19 A HN 0.262 nan 8.150 nan 0.000 0.447 20 L N 0.095 121.376 121.223 0.097 0.000 2.081 20 L HA -0.194 4.146 4.340 0.000 0.000 0.212 20 L C 2.086 178.907 176.870 -0.083 0.000 1.080 20 L CA 2.495 57.315 54.840 -0.033 0.000 0.754 20 L CB -0.731 41.093 42.059 -0.391 0.000 0.893 20 L HN 0.556 nan 8.230 nan 0.000 0.433 21 E N -0.715 119.442 120.200 -0.072 0.000 2.047 21 E HA -0.169 4.181 4.350 0.000 0.000 0.191 21 E C 2.189 178.760 176.600 -0.048 0.000 0.987 21 E CA 1.681 58.032 56.400 -0.082 0.000 0.799 21 E CB -0.298 29.354 29.700 -0.080 0.000 0.752 21 E HN 0.573 nan 8.360 nan 0.000 0.449 22 V N -0.982 118.920 119.914 -0.020 0.000 2.759 22 V HA -0.069 4.051 4.120 0.000 0.000 0.256 22 V C 2.107 178.198 176.094 -0.004 0.000 1.080 22 V CA 1.506 63.801 62.300 -0.009 0.000 1.101 22 V CB -0.577 31.248 31.823 0.004 0.000 0.698 22 V HN 0.185 nan 8.190 nan 0.000 0.477 23 A N 2.383 125.203 122.820 -0.000 0.000 1.898 23 A HA -0.127 4.193 4.320 0.000 0.000 0.216 23 A C 2.425 180.006 177.584 -0.006 0.000 1.181 23 A CA 1.768 53.810 52.037 0.009 0.000 0.620 23 A CB -0.485 18.534 19.000 0.032 0.000 0.819 23 A HN 0.773 nan 8.150 nan 0.000 0.442 24 R N -0.098 120.386 120.500 -0.026 0.000 2.066 24 R HA -0.089 4.251 4.340 0.000 0.000 0.232 24 R C 1.063 177.348 176.300 -0.024 0.000 1.131 24 R CA 1.608 57.689 56.100 -0.032 0.000 0.955 24 R CB -0.827 29.440 30.300 -0.056 0.000 0.851 24 R HN 0.304 nan 8.270 nan 0.000 0.432 25 D N 0.248 120.632 120.400 -0.026 0.000 2.264 25 D HA -0.056 4.584 4.640 0.000 0.000 0.208 25 D C 0.992 177.286 176.300 -0.011 0.000 0.966 25 D CA 1.386 55.374 54.000 -0.020 0.000 0.864 25 D CB 0.063 40.850 40.800 -0.022 0.000 0.933 25 D HN 0.369 nan 8.370 nan 0.000 0.499 26 T N -0.299 114.251 114.554 -0.007 0.000 3.364 26 T HA 0.282 4.632 4.350 0.000 0.000 0.190 26 T C 1.533 176.233 174.700 0.001 0.000 0.798 26 T CA 0.414 62.513 62.100 -0.002 0.000 1.773 26 T CB -0.711 68.158 68.868 0.002 0.000 2.078 26 T HN 0.096 nan 8.240 nan 0.000 0.437 27 G N 1.288 110.091 108.800 0.005 0.000 2.622 27 G HA2 0.435 4.395 3.960 0.000 0.000 0.156 27 G HA3 0.435 4.395 3.960 0.000 0.000 0.156 27 G C -0.070 174.834 174.900 0.006 0.000 1.775 27 G CA 0.561 45.666 45.100 0.007 0.000 0.928 27 G HN 0.887 nan 8.290 nan 0.000 0.384 28 A N -2.089 120.737 122.820 0.010 0.000 2.587 28 A HA 0.718 5.038 4.320 0.000 0.000 0.293 28 A C -0.722 176.870 177.584 0.014 0.000 1.087 28 A CA 0.127 52.169 52.037 0.008 0.000 0.692 28 A CB 1.534 20.539 19.000 0.009 0.000 1.291 28 A HN 1.904 nan 8.150 nan 0.000 0.407 29 V N -2.109 117.809 119.914 0.007 0.000 3.182 29 V HA 0.865 4.985 4.120 0.000 0.000 0.308 29 V C -1.455 174.645 176.094 0.009 0.000 1.240 29 V CA -1.197 61.110 62.300 0.011 0.000 1.063 29 V CB 2.138 33.952 31.823 -0.014 0.000 1.076 29 V HN 0.745 nan 8.190 nan 0.000 0.446 30 K N 1.296 121.706 120.400 0.017 0.000 2.345 30 K HA 0.620 4.940 4.320 0.000 0.000 0.255 30 K C -1.261 175.344 176.600 0.008 0.000 0.934 30 K CA -0.463 55.835 56.287 0.017 0.000 0.801 30 K CB 2.169 34.688 32.500 0.033 0.000 1.137 30 K HN 0.866 nan 8.250 nan 0.000 0.424 31 K N 0.547 120.948 120.400 0.002 0.000 2.323 31 K HA 0.712 5.032 4.320 0.000 0.000 0.259 31 K C -0.194 176.411 176.600 0.009 0.000 0.947 31 K CA -0.924 55.361 56.287 -0.003 0.000 0.819 31 K CB 1.840 34.332 32.500 -0.014 0.000 1.109 31 K HN 0.744 nan 8.250 nan 0.000 0.429 32 G N 1.381 110.189 108.800 0.015 0.000 3.069 32 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 32 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 32 G C 0.458 175.375 174.900 0.029 0.000 1.161 32 G CA -0.548 44.564 45.100 0.019 0.000 0.804 32 G HN 0.471 nan 8.290 nan 0.000 0.608 33 T N 1.916 116.489 114.554 0.032 0.000 2.624 33 T HA -0.283 4.067 4.350 0.000 0.000 0.268 33 T C 2.316 177.054 174.700 0.063 0.000 1.041 33 T CA 2.165 64.293 62.100 0.046 0.000 1.159 33 T CB -0.295 68.609 68.868 0.059 0.000 0.863 33 T HN 0.704 nan 8.240 nan 0.000 0.434 34 N N 0.950 119.679 118.700 0.049 0.000 2.007 34 N HA -0.144 4.596 4.740 0.000 0.000 0.197 34 N C 1.865 177.400 175.510 0.041 0.000 1.050 34 N CA 1.887 54.962 53.050 0.043 0.000 0.856 34 N CB -0.322 38.177 38.487 0.021 0.000 1.050 34 N HN 0.522 nan 8.380 nan 0.000 0.423 35 E N -1.170 119.048 120.200 0.031 0.000 2.130 35 E HA -0.159 4.191 4.350 0.000 0.000 0.196 35 E C 1.638 178.260 176.600 0.036 0.000 0.998 35 E CA 1.623 58.040 56.400 0.029 0.000 0.806 35 E CB -0.209 29.504 29.700 0.022 0.000 0.738 35 E HN 0.463 nan 8.360 nan 0.000 0.459 36 T N 0.217 114.795 114.554 0.042 0.000 2.962 36 T HA -0.089 4.261 4.350 0.000 0.000 0.270 36 T C 1.848 176.573 174.700 0.042 0.000 1.088 36 T CA 1.390 63.517 62.100 0.045 0.000 1.127 36 T CB -0.141 68.754 68.868 0.046 0.000 0.883 36 T HN 0.180 nan 8.240 nan 0.000 0.493 37 T N 1.788 116.378 114.554 0.060 0.000 2.852 37 T HA 0.032 4.382 4.350 0.000 0.000 0.256 37 T C 1.960 176.695 174.700 0.058 0.000 1.038 37 T CA 0.676 62.826 62.100 0.083 0.000 1.141 37 T CB -0.076 68.890 68.868 0.163 0.000 0.869 37 T HN 0.380 nan 8.240 nan 0.000 0.439 38 K N 1.329 121.756 120.400 0.045 0.000 2.280 38 K HA -0.006 4.314 4.320 0.000 0.000 0.202 38 K C 2.594 179.212 176.600 0.030 0.000 1.047 38 K CA 1.013 57.319 56.287 0.033 0.000 0.942 38 K CB -0.089 32.426 32.500 0.025 0.000 0.739 38 K HN 0.148 nan 8.250 nan 0.000 0.457 39 S N 1.352 117.071 115.700 0.033 0.000 2.335 39 S HA -0.034 4.436 4.470 0.000 0.000 0.217 39 S C 1.938 176.556 174.600 0.031 0.000 1.032 39 S CA 0.868 59.087 58.200 0.031 0.000 0.985 39 S CB -0.173 63.049 63.200 0.036 0.000 0.896 39 S HN 0.197 nan 8.310 nan 0.000 0.445 40 I N 1.887 122.476 120.570 0.032 0.000 2.315 40 I HA -0.259 3.911 4.170 0.000 0.000 0.251 40 I C 2.336 178.471 176.117 0.029 0.000 1.125 40 I CA 1.387 62.704 61.300 0.030 0.000 1.392 40 I CB -0.566 37.446 38.000 0.020 0.000 1.065 40 I HN 0.399 nan 8.210 nan 0.000 0.424 41 E N 0.731 120.949 120.200 0.031 0.000 2.072 41 E HA -0.131 4.219 4.350 0.000 0.000 0.190 41 E C 2.025 178.639 176.600 0.022 0.000 0.982 41 E CA 0.726 57.143 56.400 0.028 0.000 0.803 41 E CB -0.058 29.660 29.700 0.029 0.000 0.755 41 E HN 0.463 nan 8.360 nan 0.000 0.453 42 R N -0.095 120.418 120.500 0.022 0.000 2.313 42 R HA 0.083 4.423 4.340 0.000 0.000 0.199 42 R C 1.188 177.499 176.300 0.018 0.000 0.958 42 R CA 0.469 56.580 56.100 0.018 0.000 1.047 42 R CB 0.240 30.551 30.300 0.018 0.000 0.955 42 R HN 0.264 nan 8.270 nan 0.000 0.481 43 G N 1.018 109.831 108.800 0.021 0.000 2.205 43 G HA2 -0.372 3.588 3.960 0.000 0.000 0.269 43 G HA3 -0.372 3.588 3.960 0.000 0.000 0.269 43 G C 0.643 175.556 174.900 0.020 0.000 0.977 43 G CA 0.874 45.986 45.100 0.020 0.000 0.652 43 G HN 0.478 nan 8.290 nan 0.000 0.539 44 S N -0.737 114.976 115.700 0.021 0.000 2.930 44 S HA 0.707 5.177 4.470 0.000 0.000 0.257 44 S C 0.465 175.082 174.600 0.028 0.000 1.208 44 S CA 0.807 59.020 58.200 0.022 0.000 1.233 44 S CB 0.342 63.554 63.200 0.020 0.000 0.900 44 S HN 1.878 nan 8.310 nan 0.000 0.472 45 A N 0.329 123.167 122.820 0.029 0.000 2.455 45 A HA 0.687 5.007 4.320 0.000 0.000 0.300 45 A C 0.197 177.800 177.584 0.031 0.000 1.040 45 A CA -0.768 51.292 52.037 0.038 0.000 0.697 45 A CB 1.237 20.264 19.000 0.046 0.000 1.265 45 A HN 0.352 nan 8.150 nan 0.000 0.407 46 E N 0.386 120.605 120.200 0.032 0.000 2.175 46 E HA 0.222 4.572 4.350 0.000 0.000 0.195 46 E C -0.481 176.119 176.600 0.000 0.000 0.934 46 E CA 0.463 56.872 56.400 0.015 0.000 0.870 46 E CB 0.479 30.189 29.700 0.016 0.000 0.838 46 E HN 0.474 nan 8.360 nan 0.000 0.474 47 L N 1.029 122.260 121.223 0.014 0.000 2.439 47 L HA 0.352 4.692 4.340 0.000 0.000 0.270 47 L C -1.217 175.652 176.870 -0.000 0.000 0.972 47 L CA -1.075 53.736 54.840 -0.050 0.000 0.836 47 L CB 1.968 43.961 42.059 -0.110 0.000 1.255 47 L HN -0.116 nan 8.230 nan 0.000 0.404 48 V N 1.081 120.978 119.914 -0.029 0.000 2.628 48 V HA 0.699 4.819 4.120 0.000 0.000 0.306 48 V C -0.692 175.404 176.094 0.003 0.000 1.045 48 V CA -0.553 61.805 62.300 0.097 0.000 0.905 48 V CB 1.633 33.517 31.823 0.102 0.000 0.997 48 V HN 0.551 nan 8.190 nan 0.000 0.436 49 F N 2.425 122.421 119.950 0.077 0.000 2.432 49 F HA 0.834 5.361 4.527 -0.000 0.000 0.329 49 F C 0.171 176.039 175.800 0.113 0.000 1.076 49 F CA -0.995 57.066 58.000 0.103 0.000 1.018 49 F CB 2.144 41.196 39.000 0.086 0.000 1.201 49 F HN 0.391 nan 8.300 nan 0.000 0.489 50 V N 2.262 122.399 119.914 0.371 0.000 2.532 50 V HA 0.593 4.713 4.120 0.000 0.000 0.294 50 V C -0.135 176.187 176.094 0.380 0.000 1.036 50 V CA -1.198 61.297 62.300 0.325 0.000 0.876 50 V CB 1.353 33.401 31.823 0.375 0.000 1.012 50 V HN 1.009 nan 8.190 nan 0.000 0.432 51 A N 3.515 126.476 122.820 0.236 0.000 2.448 51 A HA 0.382 4.702 4.320 0.000 0.000 0.239 51 A C 0.888 178.588 177.584 0.193 0.000 1.080 51 A CA 0.213 52.366 52.037 0.194 0.000 0.779 51 A CB 0.295 19.369 19.000 0.124 0.000 1.026 51 A HN 0.919 nan 8.150 nan 0.000 0.499 52 E N -0.249 120.013 120.200 0.104 0.000 2.340 52 E HA -0.049 4.301 4.350 0.000 0.000 0.198 52 E C -0.342 176.256 176.600 -0.004 0.000 0.961 52 E CA 0.400 56.787 56.400 -0.022 0.000 0.905 52 E CB 0.199 29.812 29.700 -0.144 0.000 0.884 52 E HN 0.858 nan 8.360 nan 0.000 0.491 53 D N 1.548 121.966 120.400 0.031 0.000 3.057 53 D HA 0.052 4.692 4.640 0.000 0.000 0.246 53 D C -0.163 176.167 176.300 0.050 0.000 1.238 53 D CA -0.112 53.902 54.000 0.022 0.000 0.949 53 D CB 0.105 40.914 40.800 0.016 0.000 1.086 53 D HN -0.204 nan 8.370 nan 0.000 0.487 54 V N 0.648 120.617 119.914 0.093 0.000 2.547 54 V HA 0.468 4.588 4.120 0.000 0.000 0.299 54 V C -0.055 176.087 176.094 0.080 0.000 1.040 54 V CA -0.619 61.732 62.300 0.086 0.000 0.913 54 V CB 1.768 33.644 31.823 0.088 0.000 0.992 54 V HN 0.308 nan 8.190 nan 0.000 0.449 55 Q N 4.749 124.577 119.800 0.047 0.000 2.280 55 Q HA 0.408 4.748 4.340 0.000 0.000 0.259 55 Q C -2.853 173.161 176.000 0.023 0.000 0.964 55 Q CA -1.161 54.664 55.803 0.037 0.000 0.844 55 Q CB 2.659 31.411 28.738 0.024 0.000 1.334 55 Q HN 0.724 nan 8.270 nan 0.000 0.423 56 P HA 0.255 nan 4.420 nan 0.000 0.275 56 P C -0.041 177.282 177.300 0.038 0.000 1.228 56 P CA -0.090 63.026 63.100 0.027 0.000 0.786 56 P CB 0.977 32.686 31.700 0.015 0.000 0.927 57 E N 0.575 120.817 120.200 0.070 0.000 2.401 57 E HA -0.178 4.172 4.350 0.000 0.000 0.199 57 E C 1.254 177.867 176.600 0.022 0.000 1.023 57 E CA 0.671 57.139 56.400 0.113 0.000 0.859 57 E CB 0.087 29.929 29.700 0.238 0.000 0.780 57 E HN 0.500 nan 8.360 nan 0.000 0.523 58 E N 0.961 121.172 120.200 0.018 0.000 2.033 58 E HA -0.206 4.144 4.350 0.000 0.000 0.199 58 E C 1.825 178.421 176.600 -0.008 0.000 1.011 58 E CA 1.060 57.462 56.400 0.003 0.000 0.815 58 E CB -0.240 29.457 29.700 -0.005 0.000 0.755 58 E HN 0.275 nan 8.360 nan 0.000 0.451 59 I N -0.235 120.328 120.570 -0.013 0.000 2.358 59 I HA -0.312 3.858 4.170 0.000 0.000 0.257 59 I C 1.586 177.724 176.117 0.035 0.000 1.123 59 I CA 0.983 62.284 61.300 0.002 0.000 1.393 59 I CB -0.181 37.815 38.000 -0.007 0.000 1.073 59 I HN 0.028 nan 8.210 nan 0.000 0.437 60 V N -1.053 118.795 119.914 -0.110 0.000 3.539 60 V HA 0.051 4.171 4.120 0.000 0.000 0.262 60 V C 1.956 177.830 176.094 -0.368 0.000 1.381 60 V CA 0.173 62.295 62.300 -0.298 0.000 1.060 60 V CB 0.431 31.910 31.823 -0.575 0.000 0.842 60 V HN 0.243 nan 8.190 nan 0.000 0.445 61 M N 1.169 120.623 119.600 -0.244 0.000 2.164 61 M HA -0.309 4.171 4.480 0.000 0.000 0.251 61 M C 2.218 178.493 176.300 -0.041 0.000 1.087 61 M CA 2.640 57.878 55.300 -0.103 0.000 1.071 61 M CB -0.806 31.809 32.600 0.026 0.000 1.347 61 M HN 0.693 nan 8.290 nan 0.000 0.399 62 H N -0.107 118.884 119.070 -0.131 0.000 2.428 62 H HA -0.019 4.537 4.556 0.000 0.000 0.296 62 H C 1.930 177.177 175.328 -0.134 0.000 1.062 62 H CA 0.977 56.964 56.048 -0.101 0.000 1.350 62 H CB -0.789 28.928 29.762 -0.076 0.000 1.403 62 H HN 0.281 nan 8.280 nan 0.000 0.533 63 I N 2.277 122.348 120.570 -0.833 0.000 2.091 63 I HA -0.228 3.942 4.170 0.000 0.000 0.240 63 I C -0.335 175.463 176.117 -0.532 0.000 1.046 63 I CA 1.434 62.342 61.300 -0.654 0.000 1.306 63 I CB -2.355 35.305 38.000 -0.567 0.000 1.018 63 I HN 0.259 nan 8.210 nan 0.000 0.404 64 P HA -0.223 nan 4.420 nan 0.000 0.205 64 P C 1.748 178.859 177.300 -0.315 0.000 1.164 64 P CA 1.767 64.397 63.100 -0.783 0.000 0.938 64 P CB -0.157 31.353 31.700 -0.316 0.000 0.777 65 E N -0.898 119.240 120.200 -0.103 0.000 2.171 65 E HA -0.237 4.113 4.350 0.000 0.000 0.197 65 E C 1.875 178.474 176.600 -0.002 0.000 0.997 65 E CA 0.844 57.245 56.400 0.001 0.000 0.810 65 E CB -0.556 29.159 29.700 0.026 0.000 0.738 65 E HN -0.026 nan 8.360 nan 0.000 0.467 66 L N 0.753 121.948 121.223 -0.047 0.000 1.976 66 L HA -0.114 4.226 4.340 0.000 0.000 0.209 66 L C 2.359 179.227 176.870 -0.003 0.000 1.071 66 L CA 2.291 57.122 54.840 -0.015 0.000 0.746 66 L CB -0.889 41.158 42.059 -0.020 0.000 0.890 66 L HN 0.179 nan 8.230 nan 0.000 0.432 67 A N -0.622 122.174 122.820 -0.039 0.000 1.873 67 A HA -0.307 4.013 4.320 0.000 0.000 0.218 67 A C 2.058 179.716 177.584 0.122 0.000 1.193 67 A CA 2.177 54.250 52.037 0.060 0.000 0.629 67 A CB -1.177 17.912 19.000 0.148 0.000 0.826 67 A HN 0.618 nan 8.150 nan 0.000 0.447 68 D N 0.147 120.649 120.400 0.170 0.000 2.160 68 D HA -0.207 4.433 4.640 0.000 0.000 0.189 68 D C 1.451 177.802 176.300 0.084 0.000 1.003 68 D CA 1.811 55.904 54.000 0.155 0.000 0.846 68 D CB -0.546 40.349 40.800 0.158 0.000 0.949 68 D HN 0.871 nan 8.370 nan 0.000 0.446 69 E N 0.360 120.598 120.200 0.062 0.000 2.352 69 E HA -0.032 4.318 4.350 0.000 0.000 0.197 69 E C 0.497 177.119 176.600 0.037 0.000 1.224 69 E CA 0.358 56.784 56.400 0.044 0.000 1.118 69 E CB 0.141 29.863 29.700 0.037 0.000 1.198 69 E HN 0.050 nan 8.360 nan 0.000 0.454 70 K N -0.680 119.745 120.400 0.042 0.000 2.614 70 K HA 0.098 4.418 4.320 0.000 0.000 0.192 70 K C 0.853 177.474 176.600 0.034 0.000 1.398 70 K CA 0.395 56.703 56.287 0.035 0.000 1.074 70 K CB 1.059 33.581 32.500 0.036 0.000 1.182 70 K HN 0.334 nan 8.250 nan 0.000 0.604 71 G N 1.731 110.553 108.800 0.037 0.000 2.205 71 G HA2 -0.294 3.666 3.960 0.000 0.000 0.269 71 G HA3 -0.294 3.666 3.960 0.000 0.000 0.269 71 G C 0.332 175.246 174.900 0.024 0.000 0.977 71 G CA 0.820 45.934 45.100 0.024 0.000 0.652 71 G HN 0.111 nan 8.290 nan 0.000 0.539 72 V N 2.041 121.985 119.914 0.049 0.000 2.508 72 V HA 0.353 4.473 4.120 0.000 0.000 0.281 72 V C -1.345 174.801 176.094 0.086 0.000 1.041 72 V CA -1.017 61.316 62.300 0.055 0.000 1.016 72 V CB 1.256 33.117 31.823 0.064 0.000 0.984 72 V HN 0.128 nan 8.190 nan 0.000 0.478 73 P HA 0.484 nan 4.420 nan 0.000 0.278 73 P C -0.982 176.301 177.300 -0.028 0.000 1.238 73 P CA -0.204 62.840 63.100 -0.094 0.000 0.794 73 P CB 0.611 32.221 31.700 -0.149 0.000 0.955 74 F N 1.087 120.939 119.950 -0.164 0.000 2.626 74 F HA 0.820 5.347 4.527 0.000 0.000 0.311 74 F C -1.332 174.294 175.800 -0.290 0.000 1.088 74 F CA -1.386 56.479 58.000 -0.226 0.000 0.949 74 F CB 1.382 40.273 39.000 -0.182 0.000 1.322 74 F HN 0.195 nan 8.300 nan 0.000 0.461 75 I N 1.584 122.051 120.570 -0.172 0.000 2.894 75 I HA 0.547 4.717 4.170 0.000 0.000 0.302 75 I C -1.791 174.278 176.117 -0.080 0.000 1.188 75 I CA -1.007 60.160 61.300 -0.220 0.000 1.014 75 I CB 2.367 40.211 38.000 -0.261 0.000 1.242 75 I HN 0.711 nan 8.210 nan 0.000 0.430 76 F N 5.481 125.537 119.950 0.176 0.000 2.399 76 F HA 0.656 5.183 4.527 -0.000 0.000 0.334 76 F C 0.022 175.909 175.800 0.145 0.000 1.097 76 F CA -0.657 57.426 58.000 0.138 0.000 1.076 76 F CB 1.787 40.803 39.000 0.028 0.000 1.162 76 F HN 0.082 nan 8.300 nan 0.000 0.495 77 V N 1.218 121.362 119.914 0.384 0.000 0.000 77 V HA 0.865 4.985 4.120 0.000 0.000 0.000 77 V C -0.279 175.920 176.094 0.176 0.000 0.000 77 V CA -0.806 61.652 62.300 0.263 0.000 0.000 77 V CB 1.883 33.876 31.823 0.284 0.000 0.000 77 V HN 0.940 nan 8.190 nan 0.000 0.000 78 E N 0.212 nan 120.200 nan 0.000 0.000 78 E HA 0.496 4.846 4.350 0.000 0.000 0.000 78 E C -1.549 175.086 176.600 0.059 0.000 0.000 78 E CA -0.605 55.841 56.400 0.076 0.000 0.000 78 E CB 0.986 30.715 29.700 0.047 0.000 0.000 78 E HN 0.516 nan 8.360 nan 0.000 0.000 79 Q N -0.618 119.225 119.800 0.072 0.000 2.990 79 Q HA 0.358 4.698 4.340 0.000 0.000 0.255 79 Q C 0.454 176.499 176.000 0.074 0.000 1.040 79 Q CA -0.495 55.343 55.803 0.059 0.000 0.897 79 Q CB 1.641 30.405 28.738 0.044 0.000 1.429 79 Q HN 0.599 nan 8.270 nan 0.000 0.497 80 Q N -0.418 119.416 119.800 0.058 0.000 2.322 80 Q HA 0.022 4.362 4.340 0.000 0.000 0.250 80 Q C 0.271 176.300 176.000 0.048 0.000 0.853 80 Q CA 0.297 56.136 55.803 0.059 0.000 0.951 80 Q CB 0.804 29.571 28.738 0.050 0.000 1.114 80 Q HN 0.614 nan 8.270 nan 0.000 0.523 81 D N 0.918 121.342 120.400 0.041 0.000 2.323 81 D HA -0.074 4.566 4.640 0.000 0.000 0.209 81 D C 0.690 177.028 176.300 0.063 0.000 0.973 81 D CA 0.519 54.542 54.000 0.038 0.000 0.874 81 D CB 0.451 41.260 40.800 0.015 0.000 0.930 81 D HN 0.320 nan 8.370 nan 0.000 0.521 82 D N 0.908 121.347 120.400 0.066 0.000 2.120 82 D HA -0.101 4.539 4.640 0.000 0.000 0.202 82 D C 2.226 178.569 176.300 0.072 0.000 0.972 82 D CA 0.244 54.299 54.000 0.092 0.000 0.837 82 D CB -0.156 40.692 40.800 0.079 0.000 0.989 82 D HN 0.155 nan 8.370 nan 0.000 0.469 83 L N 1.327 122.573 121.223 0.040 0.000 2.083 83 L HA 0.012 4.352 4.340 0.000 0.000 0.209 83 L C 2.103 178.944 176.870 -0.049 0.000 1.083 83 L CA 1.953 56.774 54.840 -0.031 0.000 0.752 83 L CB -0.873 41.198 42.059 0.020 0.000 0.899 83 L HN 0.029 nan 8.230 nan 0.000 0.433 84 G N -2.248 106.559 108.800 0.012 0.000 2.421 84 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 84 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 84 G C 1.498 176.419 174.900 0.035 0.000 1.143 84 G CA 0.822 45.930 45.100 0.014 0.000 0.784 84 G HN 0.606 nan 8.290 nan 0.000 0.541 85 H N 0.759 119.806 119.070 -0.038 0.000 2.384 85 H HA 0.334 4.890 4.556 0.000 0.000 0.300 85 H C 2.571 177.870 175.328 -0.049 0.000 1.057 85 H CA 1.341 57.369 56.048 -0.033 0.000 1.370 85 H CB -0.155 29.594 29.762 -0.020 0.000 1.417 85 H HN 0.214 nan 8.280 nan 0.000 0.527 86 A N 0.705 123.449 122.820 -0.127 0.000 1.969 86 A HA 0.041 4.361 4.320 0.000 0.000 0.218 86 A C 2.331 179.779 177.584 -0.227 0.000 1.169 86 A CA 1.299 53.214 52.037 -0.203 0.000 0.635 86 A CB -1.033 17.878 19.000 -0.150 0.000 0.810 86 A HN 0.553 nan 8.150 nan 0.000 0.445 87 A N -1.429 121.274 122.820 -0.195 0.000 2.235 87 A HA 0.406 4.726 4.320 0.000 0.000 0.208 87 A C 1.640 179.145 177.584 -0.131 0.000 1.172 87 A CA 1.088 53.021 52.037 -0.173 0.000 0.786 87 A CB -1.129 17.786 19.000 -0.142 0.000 0.804 87 A HN 1.899 nan 8.150 nan 0.000 0.479 88 G N -1.178 107.522 108.800 -0.166 0.000 2.182 88 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 88 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 88 G C -0.059 174.799 174.900 -0.070 0.000 1.042 88 G CA 0.436 45.451 45.100 -0.143 0.000 0.775 88 G HN 0.442 nan 8.290 nan 0.000 0.501 89 L N -1.111 120.091 121.223 -0.035 0.000 2.331 89 L HA 0.583 4.923 4.340 0.000 0.000 0.268 89 L C 1.396 178.303 176.870 0.062 0.000 1.015 89 L CA -0.687 54.160 54.840 0.010 0.000 0.807 89 L CB 1.567 43.630 42.059 0.007 0.000 1.293 89 L HN 0.238 nan 8.230 nan 0.000 0.451 90 E N 0.066 120.294 120.200 0.045 0.000 2.463 90 E HA 0.164 4.514 4.350 0.000 0.000 0.193 90 E C -0.558 176.063 176.600 0.036 0.000 1.041 90 E CA 0.054 56.483 56.400 0.049 0.000 0.879 90 E CB 0.620 30.338 29.700 0.030 0.000 0.997 90 E HN 0.403 nan 8.360 nan 0.000 0.478 91 V N -1.272 118.663 119.914 0.035 0.000 3.087 91 V HA 0.594 4.714 4.120 0.000 0.000 0.311 91 V C 0.558 176.671 176.094 0.031 0.000 1.333 91 V CA -0.708 61.607 62.300 0.025 0.000 1.054 91 V CB 1.325 33.158 31.823 0.017 0.000 1.123 91 V HN 0.136 nan 8.190 nan 0.000 0.473 92 G N -0.300 108.514 108.800 0.024 0.000 2.491 92 G HA2 0.591 4.551 3.960 0.000 0.000 0.327 92 G HA3 0.591 4.551 3.960 0.000 0.000 0.327 92 G C -0.944 173.969 174.900 0.023 0.000 1.189 92 G CA -0.296 44.820 45.100 0.027 0.000 0.956 92 G HN 0.678 nan 8.290 nan 0.000 0.491 93 S N -1.051 114.664 115.700 0.025 0.000 2.614 93 S HA 0.559 5.029 4.470 0.000 0.000 0.288 93 S C 0.976 175.598 174.600 0.036 0.000 1.137 93 S CA 0.241 58.454 58.200 0.022 0.000 0.992 93 S CB 1.434 64.638 63.200 0.007 0.000 1.026 93 S HN 1.115 nan 8.310 nan 0.000 0.486 94 A N 4.342 127.182 122.820 0.034 0.000 1.835 94 A HA 0.533 4.854 4.320 0.000 0.000 0.215 94 A C 1.127 178.744 177.584 0.056 0.000 1.199 94 A CA 1.422 53.481 52.037 0.037 0.000 0.615 94 A CB -0.902 18.108 19.000 0.017 0.000 0.838 94 A HN 1.319 nan 8.150 nan 0.000 0.444 95 A N -2.301 120.548 122.820 0.049 0.000 2.386 95 A HA 0.806 5.126 4.320 0.000 0.000 0.308 95 A C -0.299 177.335 177.584 0.085 0.000 1.128 95 A CA -0.004 52.080 52.037 0.078 0.000 0.789 95 A CB 1.286 20.302 19.000 0.027 0.000 1.325 95 A HN 1.800 nan 8.150 nan 0.000 0.437 96 A N -0.650 122.260 122.820 0.149 0.000 2.587 96 A HA 0.944 5.264 4.320 0.000 0.000 0.293 96 A C -0.653 177.075 177.584 0.241 0.000 1.087 96 A CA -0.035 52.075 52.037 0.122 0.000 0.692 96 A CB 1.404 20.391 19.000 -0.022 0.000 1.291 96 A HN 2.559 nan 8.150 nan 0.000 0.407 97 A N 0.303 123.230 122.820 0.178 0.000 2.437 97 A HA 0.611 4.931 4.320 0.000 0.000 0.293 97 A C -1.134 176.547 177.584 0.163 0.000 1.038 97 A CA -0.373 51.785 52.037 0.202 0.000 0.708 97 A CB 1.241 20.311 19.000 0.117 0.000 1.251 97 A HN 1.458 nan 8.150 nan 0.000 0.409 98 V N 2.618 122.660 119.914 0.213 0.000 2.338 98 V HA 0.274 4.394 4.120 0.000 0.000 0.255 98 V C 0.962 177.111 176.094 0.091 0.000 1.082 98 V CA 0.135 62.526 62.300 0.151 0.000 0.951 98 V CB 0.598 32.541 31.823 0.200 0.000 1.102 98 V HN 0.894 nan 8.190 nan 0.000 0.489 99 T N 4.238 118.830 114.554 0.063 0.000 2.738 99 T HA 0.248 4.598 4.350 0.000 0.000 0.294 99 T C -0.258 174.464 174.700 0.036 0.000 0.914 99 T CA -0.114 62.013 62.100 0.044 0.000 1.052 99 T CB -0.863 68.026 68.868 0.034 0.000 0.897 99 T HN 0.920 nan 8.240 nan 0.000 0.522 100 D N 3.111 123.531 120.400 0.033 0.000 4.733 100 D HA -0.096 4.544 4.640 0.000 0.000 0.239 100 D C 0.775 177.092 176.300 0.028 0.000 1.075 100 D CA 0.733 54.748 54.000 0.026 0.000 1.258 100 D CB -0.808 40.003 40.800 0.019 0.000 0.761 100 D HN 0.777 nan 8.370 nan 0.000 0.378 101 A N 2.451 125.289 122.820 0.031 0.000 3.335 101 A HA 0.546 4.866 4.320 0.000 0.000 0.166 101 A C 1.295 178.892 177.584 0.022 0.000 0.723 101 A CA 0.998 53.055 52.037 0.033 0.000 1.243 101 A CB -0.360 18.660 19.000 0.032 0.000 0.875 101 A HN 1.780 nan 8.150 nan 0.000 0.508 102 G N -2.082 106.729 108.800 0.018 0.000 2.141 102 G HA2 0.428 4.388 3.960 0.000 0.000 0.177 102 G HA3 0.428 4.388 3.960 0.000 0.000 0.177 102 G C -0.396 174.511 174.900 0.011 0.000 1.510 102 G CA 0.110 45.218 45.100 0.012 0.000 1.082 102 G HN 1.012 nan 8.290 nan 0.000 0.622 103 E N -0.761 119.445 120.200 0.009 0.000 2.360 103 E HA -0.250 4.100 4.350 0.000 0.000 0.238 103 E C 1.112 177.718 176.600 0.011 0.000 1.186 103 E CA 1.261 57.666 56.400 0.008 0.000 0.719 103 E CB -1.207 28.496 29.700 0.006 0.000 1.236 103 E HN 1.823 nan 8.360 nan 0.000 0.386 104 A N -0.937 121.892 122.820 0.014 0.000 2.692 104 A HA 0.037 4.357 4.320 0.000 0.000 0.175 104 A C 1.240 178.835 177.584 0.018 0.000 1.537 104 A CA 0.150 52.199 52.037 0.020 0.000 1.134 104 A CB 0.525 19.543 19.000 0.030 0.000 1.419 104 A HN 0.149 nan 8.150 nan 0.000 0.514 105 D N 1.493 121.901 120.400 0.014 0.000 2.154 105 D HA -0.265 4.375 4.640 0.000 0.000 0.190 105 D C 2.232 178.533 176.300 0.003 0.000 1.003 105 D CA 1.935 55.940 54.000 0.008 0.000 0.849 105 D CB -0.407 40.396 40.800 0.005 0.000 0.942 105 D HN 0.509 nan 8.370 nan 0.000 0.446 106 A N 2.056 124.877 122.820 0.002 0.000 1.859 106 A HA -0.285 4.035 4.320 0.000 0.000 0.218 106 A C 1.913 179.495 177.584 -0.003 0.000 1.242 106 A CA 2.583 54.619 52.037 -0.002 0.000 0.661 106 A CB -0.919 18.081 19.000 -0.000 0.000 0.842 106 A HN 0.189 nan 8.150 nan 0.000 0.455 107 D N -0.511 119.891 120.400 0.003 0.000 2.126 107 D HA -0.152 4.488 4.640 0.000 0.000 0.190 107 D C 2.124 178.424 176.300 0.000 0.000 1.001 107 D CA 1.866 55.869 54.000 0.005 0.000 0.841 107 D CB -0.645 40.165 40.800 0.017 0.000 0.949 107 D HN 0.238 nan 8.370 nan 0.000 0.446 108 V N 1.599 121.516 119.914 0.006 0.000 2.255 108 V HA -0.276 3.844 4.120 0.000 0.000 0.247 108 V C 2.605 178.682 176.094 -0.030 0.000 1.051 108 V CA 2.136 64.434 62.300 -0.003 0.000 1.018 108 V CB -0.662 31.168 31.823 0.012 0.000 0.641 108 V HN 0.275 nan 8.190 nan 0.000 0.445 109 E N 0.187 120.373 120.200 -0.025 0.000 2.108 109 E HA -0.338 4.012 4.350 0.000 0.000 0.203 109 E C 1.858 178.429 176.600 -0.048 0.000 1.022 109 E CA 2.123 58.502 56.400 -0.036 0.000 0.823 109 E CB -0.253 29.431 29.700 -0.026 0.000 0.744 109 E HN 0.668 nan 8.360 nan 0.000 0.456 110 D N 0.360 120.736 120.400 -0.040 0.000 2.144 110 D HA -0.143 4.497 4.640 0.000 0.000 0.199 110 D C 2.206 178.468 176.300 -0.063 0.000 0.984 110 D CA 1.248 55.221 54.000 -0.046 0.000 0.834 110 D CB -0.202 40.579 40.800 -0.031 0.000 0.955 110 D HN 0.390 nan 8.370 nan 0.000 0.465 111 I N 1.703 122.235 120.570 -0.063 0.000 2.142 111 I HA -0.259 3.911 4.170 0.000 0.000 0.240 111 I C 2.742 178.781 176.117 -0.130 0.000 1.078 111 I CA 1.067 62.316 61.300 -0.086 0.000 1.343 111 I CB -0.458 37.493 38.000 -0.082 0.000 1.046 111 I HN -0.098 nan 8.210 nan 0.000 0.405 112 A N 0.951 123.690 122.820 -0.135 0.000 1.903 112 A HA -0.294 4.026 4.320 0.000 0.000 0.219 112 A C 2.010 179.493 177.584 -0.168 0.000 1.191 112 A CA 2.439 54.376 52.037 -0.166 0.000 0.638 112 A CB -0.806 18.116 19.000 -0.129 0.000 0.823 112 A HN 0.447 nan 8.150 nan 0.000 0.451 113 D N -0.393 119.932 120.400 -0.125 0.000 2.078 113 D HA -0.138 4.502 4.640 0.000 0.000 0.193 113 D C 1.928 178.149 176.300 -0.131 0.000 0.990 113 D CA 1.545 55.476 54.000 -0.116 0.000 0.827 113 D CB -0.388 40.363 40.800 -0.083 0.000 0.975 113 D HN 0.495 nan 8.370 nan 0.000 0.451 114 K N 0.628 120.959 120.400 -0.116 0.000 2.089 114 K HA -0.135 4.185 4.320 0.000 0.000 0.210 114 K C 2.270 178.770 176.600 -0.165 0.000 1.048 114 K CA 0.854 57.073 56.287 -0.113 0.000 0.926 114 K CB -0.182 32.268 32.500 -0.083 0.000 0.714 114 K HN 0.017 nan 8.250 nan 0.000 0.448 115 V N 1.753 121.537 119.914 -0.216 0.000 2.307 115 V HA -0.212 3.908 4.120 0.000 0.000 0.245 115 V C 2.214 178.070 176.094 -0.398 0.000 1.045 115 V CA 1.640 63.736 62.300 -0.339 0.000 1.024 115 V CB -0.418 31.173 31.823 -0.387 0.000 0.651 115 V HN 0.294 nan 8.190 nan 0.000 0.449 116 E N 0.335 120.348 120.200 -0.312 0.000 2.086 116 E HA -0.293 4.057 4.350 0.000 0.000 0.200 116 E C 2.187 178.649 176.600 -0.231 0.000 1.012 116 E CA 1.891 58.130 56.400 -0.268 0.000 0.812 116 E CB -0.263 29.324 29.700 -0.188 0.000 0.743 116 E HN 0.728 nan 8.360 nan 0.000 0.453 117 E N 0.411 120.498 120.200 -0.189 0.000 2.077 117 E HA -0.174 4.176 4.350 0.000 0.000 0.193 117 E C 1.907 178.405 176.600 -0.169 0.000 0.989 117 E CA 0.492 56.804 56.400 -0.146 0.000 0.800 117 E CB -0.160 29.473 29.700 -0.111 0.000 0.746 117 E HN 0.034 nan 8.360 nan 0.000 0.452 118 L N 1.178 122.264 121.223 -0.228 0.000 2.700 118 L HA -0.048 4.292 4.340 0.000 0.000 0.240 118 L C 0.800 177.463 176.870 -0.345 0.000 1.162 118 L CA 0.747 55.435 54.840 -0.253 0.000 0.874 118 L CB -1.043 40.843 42.059 -0.288 0.000 1.001 118 L HN 0.131 nan 8.230 nan 0.000 0.447 119 R N 0.000 120.310 120.500 -0.316 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.935 56.100 -0.275 0.000 0.921 119 R CB 0.000 30.220 30.300 -0.134 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535