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 2cv5_1_E DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAC EAYLVGLFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.586 176.600 -0.023 0.000 0.988 37 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 37 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 38 P HA 0.144 nan 4.420 nan 0.000 0.280 38 P C -1.062 176.233 177.300 -0.008 0.000 1.244 38 P CA -0.311 62.788 63.100 -0.001 0.000 0.784 38 P CB 0.426 32.128 31.700 0.002 0.000 0.913 39 H N 3.762 122.775 119.070 -0.095 0.000 3.070 39 H HA 0.138 4.695 4.556 0.001 0.000 0.313 39 H C -0.245 174.974 175.328 -0.182 0.000 0.997 39 H CA 0.549 56.501 56.048 -0.161 0.000 1.438 39 H CB 0.499 30.135 29.762 -0.210 0.000 1.455 39 H HN 0.352 nan 8.280 nan 0.000 0.575 40 R N 4.930 125.231 120.500 -0.332 0.000 2.538 40 R HA 0.188 4.528 4.340 0.001 0.000 0.292 40 R C -1.246 174.929 176.300 -0.207 0.000 1.008 40 R CA -0.692 55.332 56.100 -0.127 0.000 0.896 40 R CB 0.981 31.237 30.300 -0.074 0.000 1.187 40 R HN 0.436 nan 8.270 nan 0.000 0.440 41 Y N 2.071 122.416 120.300 0.076 0.000 2.301 41 Y HA 0.292 4.842 4.550 0.001 0.000 0.328 41 Y C 0.888 176.794 175.900 0.011 0.000 1.242 41 Y CA -0.056 58.082 58.100 0.063 0.000 1.323 41 Y CB 0.779 39.307 38.460 0.114 0.000 1.266 41 Y HN 0.311 nan 8.280 nan 0.000 0.527 42 R N 3.545 124.164 120.500 0.198 0.000 2.539 42 R HA 0.200 4.541 4.340 0.001 0.000 0.275 42 R C -2.358 173.989 176.300 0.078 0.000 1.077 42 R CA -1.745 54.411 56.100 0.094 0.000 1.097 42 R CB -0.119 30.219 30.300 0.064 0.000 1.018 42 R HN 0.397 nan 8.270 nan 0.000 0.483 43 P HA -0.052 nan 4.420 nan 0.000 0.261 43 P C 0.432 177.743 177.300 0.018 0.000 1.203 43 P CA 0.742 63.862 63.100 0.032 0.000 0.767 43 P CB 0.776 32.489 31.700 0.022 0.000 0.785 44 G N 3.039 111.843 108.800 0.007 0.000 2.481 44 G HA2 -0.239 3.722 3.960 0.001 0.000 0.200 44 G HA3 -0.239 3.722 3.960 0.001 0.000 0.200 44 G C 1.169 176.053 174.900 -0.027 0.000 1.012 44 G CA 0.302 45.397 45.100 -0.009 0.000 0.676 44 G HN 0.401 nan 8.290 nan 0.000 0.488 45 T N 1.376 115.913 114.554 -0.029 0.000 2.708 45 T HA -0.042 4.309 4.350 0.001 0.000 0.266 45 T C 2.440 177.049 174.700 -0.153 0.000 1.037 45 T CA 2.055 64.106 62.100 -0.083 0.000 1.146 45 T CB -0.280 68.543 68.868 -0.075 0.000 0.865 45 T HN 0.279 nan 8.240 nan 0.000 0.435 46 V N 1.635 121.459 119.914 -0.150 0.000 2.515 46 V HA -0.094 4.027 4.120 0.001 0.000 0.250 46 V C 2.854 178.893 176.094 -0.091 0.000 1.058 46 V CA 1.400 63.604 62.300 -0.160 0.000 1.064 46 V CB -1.179 30.588 31.823 -0.095 0.000 0.675 46 V HN 0.513 nan 8.190 nan 0.000 0.461 47 A N -0.089 122.698 122.820 -0.055 0.000 1.908 47 A HA -0.182 4.139 4.320 0.001 0.000 0.218 47 A C 2.218 179.776 177.584 -0.044 0.000 1.181 47 A CA 1.832 53.847 52.037 -0.036 0.000 0.627 47 A CB -0.513 18.471 19.000 -0.028 0.000 0.818 47 A HN 0.503 nan 8.150 nan 0.000 0.445 48 L N -1.377 119.811 121.223 -0.058 0.000 2.093 48 L HA -0.128 4.213 4.340 0.001 0.000 0.208 48 L C 2.796 179.619 176.870 -0.078 0.000 1.085 48 L CA 1.380 56.185 54.840 -0.058 0.000 0.755 48 L CB -0.404 41.621 42.059 -0.056 0.000 0.904 48 L HN 0.431 nan 8.230 nan 0.000 0.435 49 R N 0.425 120.858 120.500 -0.111 0.000 2.081 49 R HA -0.192 4.148 4.340 0.001 0.000 0.235 49 R C 2.093 178.311 176.300 -0.137 0.000 1.131 49 R CA 1.702 57.720 56.100 -0.136 0.000 0.960 49 R CB -0.054 30.137 30.300 -0.182 0.000 0.856 49 R HN 0.430 nan 8.270 nan 0.000 0.436 50 E N 0.182 120.317 120.200 -0.109 0.000 2.077 50 E HA -0.187 4.164 4.350 0.001 0.000 0.193 50 E C 2.086 178.653 176.600 -0.055 0.000 0.989 50 E CA 1.392 57.730 56.400 -0.104 0.000 0.800 50 E CB -0.111 29.611 29.700 0.037 0.000 0.746 50 E HN 0.378 nan 8.360 nan 0.000 0.452 51 I N 0.887 121.452 120.570 -0.009 0.000 2.127 51 I HA -0.329 3.842 4.170 0.001 0.000 0.241 51 I C 2.594 178.701 176.117 -0.016 0.000 1.075 51 I CA 1.334 62.645 61.300 0.017 0.000 1.334 51 I CB -0.265 37.732 38.000 -0.005 0.000 1.040 51 I HN 0.049 nan 8.210 nan 0.000 0.405 52 R N 0.097 120.564 120.500 -0.055 0.000 2.091 52 R HA -0.209 4.132 4.340 0.001 0.000 0.238 52 R C 2.468 178.707 176.300 -0.101 0.000 1.136 52 R CA 1.487 57.548 56.100 -0.065 0.000 0.959 52 R CB -0.410 29.848 30.300 -0.070 0.000 0.856 52 R HN 0.357 nan 8.270 nan 0.000 0.437 53 R N -0.056 120.330 120.500 -0.190 0.000 2.081 53 R HA -0.169 4.172 4.340 0.001 0.000 0.235 53 R C 1.457 177.558 176.300 -0.331 0.000 1.131 53 R CA 1.585 57.499 56.100 -0.309 0.000 0.960 53 R CB -0.120 29.887 30.300 -0.488 0.000 0.856 53 R HN 0.228 nan 8.270 nan 0.000 0.436 54 Y N 0.526 120.807 120.300 -0.031 0.000 2.475 54 Y HA 0.075 4.626 4.550 0.001 0.000 0.289 54 Y C 2.032 177.920 175.900 -0.021 0.000 1.121 54 Y CA 0.599 58.683 58.100 -0.027 0.000 1.257 54 Y CB 0.048 38.489 38.460 -0.031 0.000 1.026 54 Y HN 0.131 nan 8.280 nan 0.000 0.555 55 Q N -0.029 119.824 119.800 0.087 0.000 2.435 55 Q HA -0.106 4.235 4.340 0.001 0.000 0.207 55 Q C 1.877 177.893 176.000 0.027 0.000 0.956 55 Q CA 0.652 56.487 55.803 0.054 0.000 0.917 55 Q CB 0.130 28.886 28.738 0.030 0.000 0.997 55 Q HN 0.390 nan 8.270 nan 0.000 0.497 56 K N 0.724 121.129 120.400 0.008 0.000 2.356 56 K HA 0.015 4.335 4.320 0.001 0.000 0.195 56 K C 0.500 177.103 176.600 0.006 0.000 1.037 56 K CA 0.313 56.596 56.287 -0.007 0.000 1.014 56 K CB 0.543 33.022 32.500 -0.036 0.000 0.815 56 K HN 0.096 nan 8.250 nan 0.000 0.507 57 S N -0.943 114.775 115.700 0.031 0.000 2.747 57 S HA 0.215 4.685 4.470 0.001 0.000 0.300 57 S C 0.564 175.198 174.600 0.057 0.000 1.121 57 S CA -0.342 57.885 58.200 0.045 0.000 0.995 57 S CB 1.557 64.797 63.200 0.068 0.000 1.113 57 S HN 0.163 nan 8.310 nan 0.000 0.547 58 T N -2.830 111.750 114.554 0.043 0.000 3.111 58 T HA 0.196 4.547 4.350 0.001 0.000 0.284 58 T C 0.336 175.049 174.700 0.022 0.000 0.983 58 T CA -0.329 61.789 62.100 0.030 0.000 0.900 58 T CB -0.288 68.590 68.868 0.017 0.000 1.132 58 T HN 0.792 nan 8.240 nan 0.000 0.531 59 E N 2.278 122.498 120.200 0.035 0.000 2.404 59 E HA 0.157 4.508 4.350 0.001 0.000 0.261 59 E C -0.392 176.202 176.600 -0.009 0.000 1.074 59 E CA -0.482 55.928 56.400 0.016 0.000 0.917 59 E CB 0.790 30.509 29.700 0.032 0.000 0.965 59 E HN 0.459 nan 8.360 nan 0.000 0.433 60 L N 2.938 124.139 121.223 -0.037 0.000 2.455 60 L HA -0.027 4.314 4.340 0.001 0.000 0.272 60 L C 1.466 178.289 176.870 -0.080 0.000 1.174 60 L CA -0.155 54.639 54.840 -0.077 0.000 0.869 60 L CB 0.179 42.173 42.059 -0.108 0.000 1.130 60 L HN 0.538 nan 8.230 nan 0.000 0.474 61 L N 4.355 125.514 121.223 -0.108 0.000 2.446 61 L HA 0.145 4.486 4.340 0.001 0.000 0.219 61 L C 0.631 177.439 176.870 -0.103 0.000 1.116 61 L CA 0.394 55.150 54.840 -0.141 0.000 0.844 61 L CB 0.001 41.933 42.059 -0.212 0.000 0.970 61 L HN 0.515 nan 8.230 nan 0.000 0.457 62 I N -0.138 120.379 120.570 -0.088 0.000 2.428 62 I HA 0.179 4.349 4.170 0.001 0.000 0.296 62 I C 0.548 176.649 176.117 -0.026 0.000 0.985 62 I CA -0.601 60.675 61.300 -0.039 0.000 1.260 62 I CB 1.214 39.202 38.000 -0.020 0.000 1.389 62 I HN 0.005 nan 8.210 nan 0.000 0.484 63 R N 3.363 123.875 120.500 0.019 0.000 2.643 63 R HA 0.054 4.395 4.340 0.001 0.000 0.270 63 R C 0.810 177.149 176.300 0.065 0.000 1.061 63 R CA -0.372 55.745 56.100 0.029 0.000 1.107 63 R CB 0.646 30.965 30.300 0.032 0.000 0.999 63 R HN 0.406 nan 8.270 nan 0.000 0.460 64 K N 1.673 122.102 120.400 0.048 0.000 1.969 64 K HA -0.173 4.148 4.320 0.001 0.000 0.216 64 K C 1.704 178.369 176.600 0.108 0.000 1.048 64 K CA 1.315 57.648 56.287 0.076 0.000 0.948 64 K CB -0.574 31.950 32.500 0.040 0.000 0.726 64 K HN 0.372 nan 8.250 nan 0.000 0.442 65 L N 1.127 122.387 121.223 0.061 0.000 1.997 65 L HA -0.162 4.178 4.340 0.001 0.000 0.216 65 L C -1.176 175.716 176.870 0.037 0.000 1.074 65 L CA 2.114 56.978 54.840 0.040 0.000 0.763 65 L CB -1.383 40.690 42.059 0.023 0.000 0.890 65 L HN 0.178 nan 8.230 nan 0.000 0.434 66 P HA -0.222 nan 4.420 nan 0.000 0.216 66 P C 1.671 178.988 177.300 0.029 0.000 1.150 66 P CA 1.564 64.684 63.100 0.034 0.000 0.843 66 P CB -0.241 31.489 31.700 0.049 0.000 0.787 67 F N 0.421 120.351 119.950 -0.034 0.000 2.206 67 F HA -0.141 4.387 4.527 0.001 0.000 0.298 67 F C 2.450 178.207 175.800 -0.071 0.000 1.090 67 F CA 1.354 59.329 58.000 -0.042 0.000 1.323 67 F CB -0.627 38.352 39.000 -0.034 0.000 1.028 67 F HN -0.168 nan 8.300 nan 0.000 0.492 68 Q N 0.524 120.307 119.800 -0.029 0.000 2.050 68 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 68 Q C 2.332 178.191 176.000 -0.235 0.000 0.980 68 Q CA 2.154 57.875 55.803 -0.137 0.000 0.840 68 Q CB -0.190 28.527 28.738 -0.035 0.000 0.898 68 Q HN 0.379 nan 8.270 nan 0.000 0.424 69 R N -0.171 120.236 120.500 -0.155 0.000 2.083 69 R HA -0.166 4.175 4.340 0.001 0.000 0.237 69 R C 2.393 178.578 176.300 -0.192 0.000 1.137 69 R CA 1.405 57.420 56.100 -0.141 0.000 0.951 69 R CB -0.647 29.602 30.300 -0.085 0.000 0.851 69 R HN 0.292 nan 8.270 nan 0.000 0.434 70 L N 0.801 121.876 121.223 -0.247 0.000 2.012 70 L HA -0.178 4.163 4.340 0.001 0.000 0.210 70 L C 2.101 178.782 176.870 -0.314 0.000 1.073 70 L CA 1.639 56.319 54.840 -0.267 0.000 0.748 70 L CB -0.384 41.484 42.059 -0.320 0.000 0.891 70 L HN -0.057 nan 8.230 nan 0.000 0.431 71 V N -0.110 119.517 119.914 -0.479 0.000 2.295 71 V HA -0.288 3.833 4.120 0.001 0.000 0.246 71 V C 2.725 178.627 176.094 -0.320 0.000 1.049 71 V CA 2.185 64.218 62.300 -0.445 0.000 1.024 71 V CB -0.594 30.862 31.823 -0.612 0.000 0.648 71 V HN 0.472 nan 8.190 nan 0.000 0.447 72 R N -0.323 119.977 120.500 -0.333 0.000 2.096 72 R HA -0.184 4.157 4.340 0.001 0.000 0.235 72 R C 2.359 178.638 176.300 -0.035 0.000 1.127 72 R CA 1.625 57.633 56.100 -0.154 0.000 0.968 72 R CB -0.293 29.931 30.300 -0.125 0.000 0.861 72 R HN 0.655 nan 8.270 nan 0.000 0.440 73 E N 1.248 121.399 120.200 -0.082 0.000 2.031 73 E HA -0.193 4.158 4.350 0.001 0.000 0.193 73 E C 1.965 178.532 176.600 -0.055 0.000 0.994 73 E CA 1.175 57.538 56.400 -0.061 0.000 0.800 73 E CB -0.028 29.624 29.700 -0.081 0.000 0.752 73 E HN 0.250 nan 8.360 nan 0.000 0.447 74 I N 1.183 121.715 120.570 -0.063 0.000 2.163 74 I HA -0.306 3.865 4.170 0.001 0.000 0.243 74 I C 2.667 178.810 176.117 0.043 0.000 1.085 74 I CA 1.252 62.524 61.300 -0.047 0.000 1.347 74 I CB -0.410 37.587 38.000 -0.005 0.000 1.044 74 I HN 0.217 nan 8.210 nan 0.000 0.408 75 A N 0.157 123.081 122.820 0.174 0.000 1.902 75 A HA -0.309 4.012 4.320 0.001 0.000 0.217 75 A C 2.230 179.948 177.584 0.223 0.000 1.181 75 A CA 2.057 54.297 52.037 0.339 0.000 0.623 75 A CB -0.724 18.576 19.000 0.499 0.000 0.818 75 A HN 0.472 nan 8.150 nan 0.000 0.443 76 Q N 0.473 120.348 119.800 0.124 0.000 2.152 76 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 76 Q C 0.976 176.981 176.000 0.009 0.000 0.985 76 Q CA 2.191 58.035 55.803 0.067 0.000 0.863 76 Q CB -0.427 28.329 28.738 0.030 0.000 0.904 76 Q HN 0.611 nan 8.270 nan 0.000 0.422 77 D N -1.142 119.207 120.400 -0.085 0.000 2.371 77 D HA -0.055 4.586 4.640 0.001 0.000 0.221 77 D C 0.794 176.941 176.300 -0.255 0.000 0.986 77 D CA 0.579 54.457 54.000 -0.203 0.000 0.899 77 D CB 0.016 40.620 40.800 -0.326 0.000 0.902 77 D HN 0.360 nan 8.370 nan 0.000 0.530 78 F N -0.155 119.801 119.950 0.011 0.000 2.453 78 F HA 0.153 4.681 4.527 0.002 0.000 0.284 78 F C 1.214 177.014 175.800 -0.001 0.000 1.065 78 F CA 0.148 58.151 58.000 0.005 0.000 1.411 78 F CB 0.806 39.811 39.000 0.008 0.000 1.131 78 F HN -0.351 nan 8.300 nan 0.000 0.582 79 K N 0.919 121.439 120.400 0.200 0.000 2.565 79 K HA 0.198 4.519 4.320 0.001 0.000 0.251 79 K C -0.715 175.927 176.600 0.070 0.000 0.956 79 K CA -0.193 56.154 56.287 0.101 0.000 0.809 79 K CB 1.463 34.005 32.500 0.069 0.000 1.267 79 K HN 0.123 nan 8.250 nan 0.000 0.438 80 T N -0.272 114.307 114.554 0.043 0.000 2.868 80 T HA 0.269 4.620 4.350 0.001 0.000 0.292 80 T C 0.182 174.897 174.700 0.026 0.000 1.028 80 T CA 0.104 62.224 62.100 0.034 0.000 1.059 80 T CB 0.479 69.359 68.868 0.020 0.000 0.991 80 T HN 0.670 nan 8.240 nan 0.000 0.531 81 D N -0.331 120.087 120.400 0.030 0.000 3.012 81 D HA -0.141 4.499 4.640 0.001 0.000 0.222 81 D C -0.126 176.182 176.300 0.013 0.000 1.167 81 D CA 0.399 54.412 54.000 0.023 0.000 0.854 81 D CB -1.427 39.379 40.800 0.011 0.000 1.107 81 D HN 0.572 nan 8.370 nan 0.000 0.421 82 L N 0.201 121.435 121.223 0.018 0.000 2.417 82 L HA 0.288 4.629 4.340 0.001 0.000 0.268 82 L C 1.443 178.306 176.870 -0.012 0.000 1.158 82 L CA 0.103 54.912 54.840 -0.052 0.000 0.819 82 L CB 0.688 42.672 42.059 -0.124 0.000 1.112 82 L HN -0.156 nan 8.230 nan 0.000 0.458 83 R N 1.291 121.733 120.500 -0.096 0.000 2.856 83 R HA 0.687 5.028 4.340 0.001 0.000 0.258 83 R C -1.501 174.734 176.300 -0.108 0.000 1.066 83 R CA -0.744 55.361 56.100 0.009 0.000 1.045 83 R CB 1.657 31.958 30.300 0.001 0.000 1.178 83 R HN 0.275 nan 8.270 nan 0.000 0.499 84 F N 0.187 120.145 119.950 0.014 0.000 2.581 84 F HA 0.243 4.771 4.527 0.002 0.000 0.311 84 F C -0.121 175.690 175.800 0.019 0.000 1.113 84 F CA -0.764 57.247 58.000 0.017 0.000 0.935 84 F CB 2.195 41.208 39.000 0.022 0.000 1.232 84 F HN 0.212 nan 8.300 nan 0.000 0.445 85 Q N 1.137 121.055 119.800 0.197 0.000 2.352 85 Q HA 0.125 4.466 4.340 0.001 0.000 0.260 85 Q C 1.200 177.289 176.000 0.150 0.000 0.976 85 Q CA 0.119 55.999 55.803 0.128 0.000 0.881 85 Q CB 1.524 30.311 28.738 0.083 0.000 1.235 85 Q HN 0.840 nan 8.270 nan 0.000 0.419 86 S N 1.878 117.640 115.700 0.102 0.000 2.380 86 S HA -0.228 4.243 4.470 0.001 0.000 0.229 86 S C 1.649 176.300 174.600 0.084 0.000 1.043 86 S CA 2.223 60.473 58.200 0.084 0.000 1.038 86 S CB -0.054 63.180 63.200 0.057 0.000 0.872 86 S HN 0.651 nan 8.310 nan 0.000 0.456 87 S N 1.343 117.089 115.700 0.076 0.000 2.400 87 S HA -0.001 4.470 4.470 0.001 0.000 0.232 87 S C 2.226 176.882 174.600 0.092 0.000 1.025 87 S CA 1.062 59.303 58.200 0.069 0.000 0.993 87 S CB -0.798 62.434 63.200 0.054 0.000 0.808 87 S HN 0.772 nan 8.310 nan 0.000 0.478 88 A N 1.126 124.026 122.820 0.135 0.000 1.883 88 A HA -0.075 4.246 4.320 0.001 0.000 0.217 88 A C 2.325 180.019 177.584 0.183 0.000 1.186 88 A CA 1.695 53.844 52.037 0.186 0.000 0.624 88 A CB -0.885 18.301 19.000 0.309 0.000 0.822 88 A HN 0.366 nan 8.150 nan 0.000 0.444 89 V N -0.151 119.854 119.914 0.153 0.000 2.427 89 V HA -0.255 3.866 4.120 0.001 0.000 0.248 89 V C 2.645 178.831 176.094 0.153 0.000 1.051 89 V CA 1.842 64.214 62.300 0.120 0.000 1.048 89 V CB -0.710 31.137 31.823 0.041 0.000 0.666 89 V HN 0.477 nan 8.190 nan 0.000 0.456 90 M N 0.173 119.825 119.600 0.088 0.000 2.117 90 M HA -0.098 4.383 4.480 0.001 0.000 0.262 90 M C 2.434 178.746 176.300 0.021 0.000 1.065 90 M CA 2.157 57.476 55.300 0.032 0.000 1.114 90 M CB -1.574 31.040 32.600 0.023 0.000 1.361 90 M HN 0.399 nan 8.290 nan 0.000 0.408 91 A N 0.279 123.131 122.820 0.054 0.000 1.877 91 A HA -0.139 4.182 4.320 0.001 0.000 0.216 91 A C 2.360 179.980 177.584 0.060 0.000 1.186 91 A CA 1.381 53.446 52.037 0.048 0.000 0.620 91 A CB -0.959 18.077 19.000 0.061 0.000 0.822 91 A HN 0.457 nan 8.150 nan 0.000 0.443 92 L N -1.097 120.199 121.223 0.121 0.000 2.017 92 L HA -0.259 4.082 4.340 0.001 0.000 0.208 92 L C 2.944 179.897 176.870 0.137 0.000 1.073 92 L CA 1.903 56.856 54.840 0.188 0.000 0.745 92 L CB -0.478 41.753 42.059 0.288 0.000 0.894 92 L HN 0.541 nan 8.230 nan 0.000 0.432 93 Q N -0.424 119.334 119.800 -0.070 0.000 2.084 93 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 93 Q C 2.160 177.965 176.000 -0.324 0.000 0.978 93 Q CA 1.302 56.687 55.803 -0.696 0.000 0.844 93 Q CB 0.157 28.311 28.738 -0.974 0.000 0.898 93 Q HN 0.419 nan 8.270 nan 0.000 0.426 94 E N -0.031 120.078 120.200 -0.152 0.000 2.077 94 E HA -0.183 4.168 4.350 0.001 0.000 0.193 94 E C 1.846 178.425 176.600 -0.035 0.000 0.989 94 E CA 1.112 57.463 56.400 -0.082 0.000 0.800 94 E CB -0.187 29.490 29.700 -0.039 0.000 0.746 94 E HN 0.414 nan 8.360 nan 0.000 0.452 95 A N 0.837 123.656 122.820 -0.002 0.000 1.902 95 A HA -0.181 4.140 4.320 0.001 0.000 0.217 95 A C 2.634 180.261 177.584 0.073 0.000 1.181 95 A CA 1.427 53.486 52.037 0.036 0.000 0.623 95 A CB -0.878 18.146 19.000 0.039 0.000 0.818 95 A HN 0.335 nan 8.150 nan 0.000 0.443 96 C N -0.782 118.560 119.300 0.070 0.000 2.446 96 C HA -0.068 4.393 4.460 0.001 0.000 0.277 96 C C 2.659 177.719 174.990 0.117 0.000 1.275 96 C CA 1.124 60.224 59.018 0.135 0.000 1.727 96 C CB -1.234 26.619 27.740 0.188 0.000 2.010 96 C HN 0.667 nan 8.230 nan 0.000 0.486 97 E N 0.748 120.953 120.200 0.008 0.000 2.072 97 E HA -0.134 4.216 4.350 0.001 0.000 0.191 97 E C 2.352 178.966 176.600 0.023 0.000 0.985 97 E CA 1.235 57.632 56.400 -0.005 0.000 0.801 97 E CB -0.217 29.439 29.700 -0.073 0.000 0.750 97 E HN 0.658 nan 8.360 nan 0.000 0.452 98 A N 0.654 123.494 122.820 0.034 0.000 1.930 98 A HA -0.202 4.119 4.320 0.001 0.000 0.217 98 A C 1.989 179.606 177.584 0.055 0.000 1.175 98 A CA 1.227 53.288 52.037 0.039 0.000 0.627 98 A CB -0.632 18.392 19.000 0.041 0.000 0.815 98 A HN 0.409 nan 8.150 nan 0.000 0.443 99 Y N 0.613 120.901 120.300 -0.021 0.000 2.133 99 Y HA -0.143 4.407 4.550 0.001 0.000 0.287 99 Y C 1.927 177.788 175.900 -0.065 0.000 1.134 99 Y CA 1.811 59.892 58.100 -0.033 0.000 1.133 99 Y CB -0.445 37.999 38.460 -0.027 0.000 0.987 99 Y HN 0.199 nan 8.280 nan 0.000 0.502 100 L N -0.975 120.115 121.223 -0.222 0.000 2.012 100 L HA -0.246 4.094 4.340 0.001 0.000 0.210 100 L C 2.447 179.157 176.870 -0.267 0.000 1.073 100 L CA 1.378 55.987 54.840 -0.384 0.000 0.748 100 L CB -1.026 40.955 42.059 -0.130 0.000 0.891 100 L HN 0.133 nan 8.230 nan 0.000 0.431 101 V N 0.556 120.456 119.914 -0.023 0.000 2.250 101 V HA -0.312 3.809 4.120 0.001 0.000 0.250 101 V C 2.637 178.738 176.094 0.011 0.000 1.060 101 V CA 2.284 64.637 62.300 0.088 0.000 1.030 101 V CB -1.374 30.480 31.823 0.052 0.000 0.643 101 V HN 0.621 nan 8.190 nan 0.000 0.445 102 G N -0.682 108.068 108.800 -0.083 0.000 2.442 102 G HA2 -0.262 3.699 3.960 0.001 0.000 0.219 102 G HA3 -0.262 3.699 3.960 0.001 0.000 0.219 102 G C 1.553 176.353 174.900 -0.166 0.000 1.141 102 G CA 1.140 46.181 45.100 -0.099 0.000 0.763 102 G HN 0.443 nan 8.290 nan 0.000 0.554 103 L N -0.470 120.538 121.223 -0.358 0.000 2.056 103 L HA 0.205 4.546 4.340 0.001 0.000 0.207 103 L C 2.428 179.146 176.870 -0.253 0.000 1.078 103 L CA 1.327 55.918 54.840 -0.415 0.000 0.749 103 L CB -0.639 40.989 42.059 -0.718 0.000 0.901 103 L HN 0.161 nan 8.230 nan 0.000 0.433 104 F N 0.460 120.330 119.950 -0.134 0.000 2.171 104 F HA -0.147 4.381 4.527 0.001 0.000 0.300 104 F C 2.444 178.209 175.800 -0.060 0.000 1.090 104 F CA 1.348 59.300 58.000 -0.081 0.000 1.293 104 F CB -0.704 38.255 39.000 -0.069 0.000 1.013 104 F HN 0.222 nan 8.300 nan 0.000 0.486 105 E N 0.063 120.334 120.200 0.118 0.000 2.038 105 E HA -0.217 4.134 4.350 0.001 0.000 0.195 105 E C 1.887 178.508 176.600 0.034 0.000 1.000 105 E CA 1.583 58.019 56.400 0.060 0.000 0.803 105 E CB -0.182 29.533 29.700 0.026 0.000 0.750 105 E HN 0.293 nan 8.360 nan 0.000 0.448 106 D N -0.168 120.231 120.400 -0.001 0.000 2.117 106 D HA -0.111 4.529 4.640 0.001 0.000 0.197 106 D C 2.009 178.311 176.300 0.003 0.000 0.987 106 D CA 1.259 55.251 54.000 -0.013 0.000 0.829 106 D CB -0.532 40.243 40.800 -0.042 0.000 0.961 106 D HN 0.103 nan 8.370 nan 0.000 0.460 107 T N 0.894 115.457 114.554 0.016 0.000 2.720 107 T HA -0.179 4.172 4.350 0.001 0.000 0.268 107 T C 1.739 176.479 174.700 0.066 0.000 1.037 107 T CA 1.339 63.466 62.100 0.046 0.000 1.144 107 T CB -0.285 68.638 68.868 0.091 0.000 0.864 107 T HN 0.064 nan 8.240 nan 0.000 0.444 108 N N 0.968 119.715 118.700 0.078 0.000 2.120 108 N HA 0.012 4.753 4.740 0.001 0.000 0.188 108 N C 1.720 177.258 175.510 0.047 0.000 1.024 108 N CA 0.982 54.068 53.050 0.059 0.000 0.852 108 N CB -0.484 38.034 38.487 0.051 0.000 1.003 108 N HN 0.341 nan 8.380 nan 0.000 0.424 109 L N -0.517 120.729 121.223 0.038 0.000 2.131 109 L HA -0.200 4.141 4.340 0.001 0.000 0.210 109 L C 2.229 179.131 176.870 0.053 0.000 1.092 109 L CA 0.722 55.584 54.840 0.037 0.000 0.759 109 L CB -0.474 41.593 42.059 0.013 0.000 0.903 109 L HN 0.338 nan 8.230 nan 0.000 0.435 110 C N -0.474 118.849 119.300 0.039 0.000 2.466 110 C HA -0.027 4.434 4.460 0.001 0.000 0.278 110 C C 3.129 178.175 174.990 0.094 0.000 1.288 110 C CA 0.600 59.648 59.018 0.051 0.000 1.722 110 C CB -0.813 26.941 27.740 0.024 0.000 2.017 110 C HN 0.607 nan 8.230 nan 0.000 0.488 111 A N 0.552 123.414 122.820 0.070 0.000 1.898 111 A HA -0.099 4.222 4.320 0.001 0.000 0.216 111 A C 2.008 179.631 177.584 0.064 0.000 1.181 111 A CA 1.493 53.567 52.037 0.062 0.000 0.620 111 A CB -0.605 18.424 19.000 0.048 0.000 0.819 111 A HN 0.583 nan 8.150 nan 0.000 0.442 112 I N -1.178 119.432 120.570 0.067 0.000 2.361 112 I HA -0.252 3.918 4.170 0.001 0.000 0.251 112 I C 2.500 178.664 176.117 0.078 0.000 1.133 112 I CA 1.448 62.783 61.300 0.059 0.000 1.413 112 I CB -0.466 37.566 38.000 0.052 0.000 1.073 112 I HN 0.540 nan 8.210 nan 0.000 0.424 113 H N 1.294 120.369 119.070 0.008 0.000 2.456 113 H HA -0.068 4.489 4.556 0.001 0.000 0.296 113 H C 1.799 177.131 175.328 0.007 0.000 1.079 113 H CA 1.397 57.449 56.048 0.007 0.000 1.322 113 H CB 0.390 30.156 29.762 0.007 0.000 1.388 113 H HN 0.338 nan 8.280 nan 0.000 0.538 114 A N 0.748 123.592 122.820 0.039 0.000 2.370 114 A HA 0.129 4.450 4.320 0.001 0.000 0.238 114 A C 0.654 178.223 177.584 -0.025 0.000 1.289 114 A CA -0.128 51.902 52.037 -0.011 0.000 0.885 114 A CB -0.082 18.943 19.000 0.042 0.000 0.961 114 A HN 0.428 nan 8.150 nan 0.000 0.499 115 K N -0.739 119.642 120.400 -0.031 0.000 3.117 115 K HA -0.176 4.145 4.320 0.001 0.000 0.269 115 K C -0.246 176.351 176.600 -0.005 0.000 1.098 115 K CA 0.915 57.188 56.287 -0.023 0.000 0.785 115 K CB -1.383 31.096 32.500 -0.035 0.000 1.242 115 K HN 0.671 nan 8.250 nan 0.000 0.491 116 R N -0.649 119.855 120.500 0.007 0.000 2.892 116 R HA 0.491 4.832 4.340 0.001 0.000 0.265 116 R C 0.899 177.207 176.300 0.013 0.000 1.025 116 R CA -0.736 55.370 56.100 0.011 0.000 0.982 116 R CB 1.801 32.110 30.300 0.016 0.000 1.185 116 R HN -0.041 nan 8.270 nan 0.000 0.484 117 V N 0.156 120.076 119.914 0.010 0.000 3.604 117 V HA 0.086 4.207 4.120 0.001 0.000 0.277 117 V C -0.175 175.922 176.094 0.005 0.000 1.399 117 V CA 0.744 63.048 62.300 0.007 0.000 1.034 117 V CB 1.434 33.258 31.823 0.002 0.000 0.824 117 V HN 0.743 nan 8.190 nan 0.000 0.439 118 T N 3.642 118.201 114.554 0.009 0.000 2.749 118 T HA 0.534 4.884 4.350 0.001 0.000 0.287 118 T C -0.022 174.689 174.700 0.018 0.000 0.970 118 T CA -0.092 62.013 62.100 0.007 0.000 0.980 118 T CB 1.192 70.064 68.868 0.007 0.000 0.924 118 T HN 0.335 nan 8.240 nan 0.000 0.456 119 I N 1.502 122.084 120.570 0.020 0.000 2.575 119 I HA 0.590 4.761 4.170 0.001 0.000 0.285 119 I C -0.302 175.844 176.117 0.048 0.000 1.085 119 I CA -0.402 60.925 61.300 0.044 0.000 1.403 119 I CB 0.418 38.461 38.000 0.071 0.000 1.409 119 I HN 0.486 nan 8.210 nan 0.000 0.557 120 M N 5.104 124.736 119.600 0.053 0.000 2.593 120 M HA 0.403 4.883 4.480 0.001 0.000 0.290 120 M C -2.025 174.305 176.300 0.050 0.000 1.244 120 M CA -1.464 53.864 55.300 0.047 0.000 0.857 120 M CB 2.072 34.693 32.600 0.035 0.000 1.738 120 M HN 0.235 nan 8.290 nan 0.000 0.461 121 P HA -0.227 nan 4.420 nan 0.000 0.218 121 P C 0.586 177.904 177.300 0.030 0.000 1.154 121 P CA 1.694 64.817 63.100 0.038 0.000 0.872 121 P CB 0.054 31.773 31.700 0.032 0.000 0.790 122 K N -0.873 119.544 120.400 0.029 0.000 2.152 122 K HA -0.162 4.159 4.320 0.001 0.000 0.206 122 K C 1.602 178.218 176.600 0.026 0.000 1.048 122 K CA 1.466 57.768 56.287 0.025 0.000 0.933 122 K CB -0.538 31.978 32.500 0.027 0.000 0.721 122 K HN 0.269 nan 8.250 nan 0.000 0.447 123 D N 0.920 121.339 120.400 0.033 0.000 2.123 123 D HA -0.092 4.549 4.640 0.001 0.000 0.200 123 D C 1.925 178.236 176.300 0.018 0.000 0.976 123 D CA 0.998 55.017 54.000 0.033 0.000 0.831 123 D CB -0.079 40.750 40.800 0.048 0.000 0.974 123 D HN 0.215 nan 8.370 nan 0.000 0.469 124 I N 0.720 121.300 120.570 0.017 0.000 2.439 124 I HA -0.226 3.945 4.170 0.001 0.000 0.251 124 I C 2.355 178.465 176.117 -0.013 0.000 1.139 124 I CA 0.845 62.137 61.300 -0.014 0.000 1.438 124 I CB -0.131 37.855 38.000 -0.024 0.000 1.085 124 I HN -0.071 nan 8.210 nan 0.000 0.427 125 Q N 0.355 120.156 119.800 0.002 0.000 2.049 125 Q HA -0.196 4.145 4.340 0.001 0.000 0.198 125 Q C 2.245 178.246 176.000 0.002 0.000 0.971 125 Q CA 1.326 57.132 55.803 0.004 0.000 0.833 125 Q CB -0.175 28.569 28.738 0.010 0.000 0.896 125 Q HN 0.315 nan 8.270 nan 0.000 0.434 126 L N 0.579 121.804 121.223 0.003 0.000 2.042 126 L HA -0.169 4.172 4.340 0.001 0.000 0.210 126 L C 2.064 178.927 176.870 -0.013 0.000 1.076 126 L CA 2.199 57.038 54.840 -0.003 0.000 0.749 126 L CB -0.842 41.217 42.059 -0.000 0.000 0.893 126 L HN 0.178 nan 8.230 nan 0.000 0.432 127 A N -0.595 122.215 122.820 -0.017 0.000 1.898 127 A HA -0.176 4.144 4.320 0.001 0.000 0.216 127 A C 2.378 179.951 177.584 -0.019 0.000 1.181 127 A CA 1.533 53.553 52.037 -0.027 0.000 0.620 127 A CB -0.512 18.465 19.000 -0.040 0.000 0.819 127 A HN 0.479 nan 8.150 nan 0.000 0.442 128 R N -1.095 119.397 120.500 -0.013 0.000 2.115 128 R HA -0.085 4.256 4.340 0.001 0.000 0.230 128 R C 2.363 178.669 176.300 0.010 0.000 1.111 128 R CA 1.403 57.508 56.100 0.008 0.000 0.976 128 R CB -0.275 30.035 30.300 0.017 0.000 0.870 128 R HN 0.468 nan 8.270 nan 0.000 0.445 129 R N 1.156 121.658 120.500 0.003 0.000 2.062 129 R HA -0.008 4.333 4.340 0.001 0.000 0.231 129 R C 2.182 178.482 176.300 -0.001 0.000 1.136 129 R CA 1.238 57.339 56.100 0.003 0.000 0.948 129 R CB -0.409 29.891 30.300 0.001 0.000 0.845 129 R HN 0.106 nan 8.270 nan 0.000 0.430 130 I N 0.260 120.826 120.570 -0.007 0.000 2.226 130 I HA -0.271 3.900 4.170 0.001 0.000 0.245 130 I C 2.132 178.246 176.117 -0.006 0.000 1.100 130 I CA 1.391 62.684 61.300 -0.012 0.000 1.374 130 I CB -0.205 37.780 38.000 -0.024 0.000 1.057 130 I HN 0.159 nan 8.210 nan 0.000 0.413 131 R N 0.731 121.230 120.500 -0.001 0.000 2.293 131 R HA -0.047 4.294 4.340 0.001 0.000 0.219 131 R C 1.425 177.733 176.300 0.014 0.000 1.091 131 R CA 0.819 56.925 56.100 0.009 0.000 1.004 131 R CB -0.270 30.043 30.300 0.021 0.000 0.865 131 R HN 0.566 nan 8.270 nan 0.000 0.469 132 G N 0.627 109.434 108.800 0.011 0.000 2.132 132 G HA2 -0.285 3.676 3.960 0.001 0.000 0.234 132 G HA3 -0.285 3.676 3.960 0.001 0.000 0.234 132 G C 0.433 175.341 174.900 0.015 0.000 0.989 132 G CA 0.361 45.467 45.100 0.010 0.000 0.676 132 G HN 0.446 nan 8.290 nan 0.000 0.522 133 E N -0.818 119.396 120.200 0.023 0.000 2.318 133 E HA 0.138 4.489 4.350 0.001 0.000 0.193 133 E C 1.839 178.451 176.600 0.020 0.000 0.998 133 E CA 0.557 56.973 56.400 0.028 0.000 0.859 133 E CB 0.268 30.001 29.700 0.056 0.000 0.812 133 E HN 0.418 nan 8.360 nan 0.000 0.492 134 R N 0.102 120.612 120.500 0.016 0.000 2.522 134 R HA 0.258 4.599 4.340 0.001 0.000 0.418 134 R C -0.514 175.791 176.300 0.009 0.000 0.973 134 R CA -0.131 55.977 56.100 0.013 0.000 1.096 134 R CB 0.313 30.622 30.300 0.015 0.000 1.449 134 R HN 0.030 nan 8.270 nan 0.000 0.622 135 A N 0.000 122.825 122.820 0.008 0.000 2.254 135 A HA 0.000 4.321 4.320 0.001 0.000 0.244 135 A CA 0.000 52.040 52.037 0.005 0.000 0.836 135 A CB 0.000 19.003 19.000 0.004 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486