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 2ou1_1_D DATA FIRST_RESID 4 DATA SEQUENCE EPCXESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF LSYFVELGTQ PAT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.598 176.600 -0.003 0.000 0.000 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 4 E CB 0.000 29.696 29.700 -0.006 0.000 0.000 5 P HA 0.374 nan 4.420 nan 0.000 0.491 5 P C 0.097 177.399 177.300 0.003 0.000 1.114 5 P CA 0.279 63.379 63.100 0.001 0.000 2.071 5 P CB 0.749 32.451 31.700 0.003 0.000 1.292 9 S N 1.841 117.491 115.700 -0.082 0.000 2.481 9 S HA 0.045 4.515 4.470 -0.001 0.000 0.231 9 S C 2.152 176.642 174.600 -0.184 0.000 0.996 9 S CA 0.762 58.899 58.200 -0.105 0.000 0.942 9 S CB -0.350 62.805 63.200 -0.075 0.000 0.768 9 S HN 0.195 nan 8.310 nan 0.000 0.520 10 L N 1.048 122.135 121.223 -0.227 0.000 2.056 10 L HA -0.057 4.283 4.340 -0.001 0.000 0.207 10 L C 2.650 178.995 176.870 -0.874 0.000 1.078 10 L CA 0.951 55.489 54.840 -0.502 0.000 0.749 10 L CB -0.830 41.065 42.059 -0.273 0.000 0.901 10 L HN 0.238 nan 8.230 nan 0.000 0.433 11 V N 0.058 119.751 119.914 -0.368 0.000 2.287 11 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 11 V C 2.738 178.824 176.094 -0.014 0.000 1.053 11 V CA 2.078 64.314 62.300 -0.107 0.000 1.027 11 V CB -0.914 30.855 31.823 -0.091 0.000 0.646 11 V HN 0.644 nan 8.190 nan 0.000 0.447 12 S N 0.330 115.963 115.700 -0.111 0.000 2.365 12 S HA -0.371 4.099 4.470 -0.001 0.000 0.225 12 S C 1.946 176.544 174.600 -0.003 0.000 1.039 12 S CA 2.015 60.188 58.200 -0.044 0.000 1.033 12 S CB -0.730 62.426 63.200 -0.073 0.000 0.887 12 S HN 0.695 nan 8.310 nan 0.000 0.447 13 Q N 0.467 120.192 119.800 -0.127 0.000 2.096 13 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 13 Q C 2.130 178.153 176.000 0.038 0.000 0.982 13 Q CA 2.091 57.840 55.803 -0.091 0.000 0.850 13 Q CB -0.497 28.145 28.738 -0.160 0.000 0.901 13 Q HN 0.825 nan 8.270 nan 0.000 0.422 14 Y N -1.116 119.236 120.300 0.087 0.000 2.163 14 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 14 Y C 1.852 177.660 175.900 -0.152 0.000 1.136 14 Y CA 0.166 58.244 58.100 -0.037 0.000 1.147 14 Y CB -0.127 38.302 38.460 -0.052 0.000 0.987 14 Y HN 0.087 nan 8.280 nan 0.000 0.509 15 F N 0.155 120.157 119.950 0.087 0.000 2.661 15 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 15 F C 2.102 177.874 175.800 -0.047 0.000 1.137 15 F CA 0.562 58.573 58.000 0.019 0.000 1.454 15 F CB -0.463 38.551 39.000 0.023 0.000 1.103 15 F HN 0.097 nan 8.300 nan 0.000 0.577 16 Q N -0.358 119.491 119.800 0.081 0.000 2.096 16 Q HA -0.096 4.244 4.340 -0.001 0.000 0.197 16 Q C 2.076 178.008 176.000 -0.115 0.000 0.964 16 Q CA 1.797 57.596 55.803 -0.006 0.000 0.838 16 Q CB -0.318 28.413 28.738 -0.012 0.000 0.906 16 Q HN 0.273 nan 8.270 nan 0.000 0.444 17 T N 0.550 114.991 114.554 -0.188 0.000 2.881 17 T HA -0.088 4.262 4.350 -0.001 0.000 0.270 17 T C 1.943 176.105 174.700 -0.897 0.000 1.068 17 T CA 0.969 62.810 62.100 -0.432 0.000 1.131 17 T CB -0.084 68.565 68.868 -0.364 0.000 0.871 17 T HN 0.039 nan 8.240 nan 0.000 0.479 18 V N 1.837 121.395 119.914 -0.593 0.000 2.427 18 V HA -0.151 3.969 4.120 -0.001 0.000 0.248 18 V C 2.740 178.724 176.094 -0.183 0.000 1.051 18 V CA 1.858 63.907 62.300 -0.419 0.000 1.048 18 V CB -1.176 30.585 31.823 -0.103 0.000 0.666 18 V HN 0.519 nan 8.190 nan 0.000 0.456 19 T N -0.441 114.038 114.554 -0.125 0.000 2.867 19 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 19 T C 1.551 176.218 174.700 -0.055 0.000 1.057 19 T CA 1.443 63.518 62.100 -0.042 0.000 1.136 19 T CB -0.314 68.543 68.868 -0.019 0.000 0.874 19 T HN 0.470 nan 8.240 nan 0.000 0.466 20 D N 0.401 120.716 120.400 -0.142 0.000 2.183 20 D HA -0.015 4.624 4.640 -0.001 0.000 0.203 20 D C 1.766 178.071 176.300 0.009 0.000 0.969 20 D CA 0.863 54.808 54.000 -0.093 0.000 0.842 20 D CB -0.303 40.414 40.800 -0.138 0.000 0.957 20 D HN 0.546 nan 8.370 nan 0.000 0.484 21 Y N 1.044 121.345 120.300 0.002 0.000 2.181 21 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 21 Y C 2.742 178.641 175.900 -0.001 0.000 1.146 21 Y CA 0.659 58.757 58.100 -0.004 0.000 1.164 21 Y CB -0.277 38.176 38.460 -0.012 0.000 0.982 21 Y HN 0.015 nan 8.280 nan 0.000 0.515 22 G N 0.091 108.987 108.800 0.160 0.000 2.443 22 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.219 22 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.219 22 G C 1.487 176.423 174.900 0.061 0.000 1.131 22 G CA 0.629 45.784 45.100 0.092 0.000 0.775 22 G HN 0.326 nan 8.290 nan 0.000 0.547 23 K N 0.171 120.603 120.400 0.053 0.000 2.186 23 K HA 0.041 4.360 4.320 -0.001 0.000 0.202 23 K C 1.812 178.436 176.600 0.040 0.000 1.052 23 K CA 0.869 57.176 56.287 0.035 0.000 0.965 23 K CB 0.110 32.621 32.500 0.019 0.000 0.746 23 K HN 0.092 nan 8.250 nan 0.000 0.457 24 D N 1.135 121.572 120.400 0.062 0.000 2.149 24 D HA -0.084 4.556 4.640 -0.001 0.000 0.201 24 D C 1.852 178.178 176.300 0.043 0.000 0.972 24 D CA 0.975 55.010 54.000 0.058 0.000 0.835 24 D CB 0.061 40.916 40.800 0.091 0.000 0.966 24 D HN 0.124 nan 8.370 nan 0.000 0.476 25 L N 0.231 121.483 121.223 0.049 0.000 2.217 25 L HA 0.026 4.365 4.340 -0.001 0.000 0.211 25 L C 2.456 179.340 176.870 0.022 0.000 1.107 25 L CA 0.321 55.179 54.840 0.030 0.000 0.783 25 L CB -0.204 41.874 42.059 0.033 0.000 0.919 25 L HN -0.002 nan 8.230 nan 0.000 0.442 26 M N -0.196 119.420 119.600 0.026 0.000 2.296 26 M HA -0.174 4.305 4.480 -0.001 0.000 0.265 26 M C 1.854 178.161 176.300 0.011 0.000 1.064 26 M CA 1.585 56.896 55.300 0.018 0.000 1.109 26 M CB 0.100 32.711 32.600 0.019 0.000 1.396 26 M HN 0.193 nan 8.290 nan 0.000 0.430 27 E N -0.243 119.964 120.200 0.013 0.000 2.216 27 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 27 E C 1.604 178.205 176.600 0.001 0.000 0.988 27 E CA 0.745 57.149 56.400 0.006 0.000 0.834 27 E CB 0.118 29.823 29.700 0.009 0.000 0.772 27 E HN 0.523 nan 8.360 nan 0.000 0.479 28 K N 0.439 120.841 120.400 0.003 0.000 2.366 28 K HA 0.001 4.321 4.320 -0.001 0.000 0.198 28 K C 1.910 178.507 176.600 -0.006 0.000 1.044 28 K CA 0.290 56.575 56.287 -0.003 0.000 0.973 28 K CB 0.457 32.957 32.500 -0.001 0.000 0.767 28 K HN -0.010 nan 8.250 nan 0.000 0.475 29 V N 0.850 120.763 119.914 -0.002 0.000 2.949 29 V HA -0.049 4.070 4.120 -0.001 0.000 0.245 29 V C 1.479 177.568 176.094 -0.007 0.000 1.086 29 V CA 1.169 63.467 62.300 -0.004 0.000 1.097 29 V CB 0.062 31.887 31.823 0.003 0.000 0.762 29 V HN 0.124 nan 8.190 nan 0.000 0.470 30 K N 0.718 121.115 120.400 -0.006 0.000 2.217 30 K HA -0.069 4.251 4.320 -0.001 0.000 0.202 30 K C 2.251 178.841 176.600 -0.017 0.000 1.051 30 K CA 1.407 57.689 56.287 -0.009 0.000 0.952 30 K CB -0.135 32.363 32.500 -0.005 0.000 0.736 30 K HN 0.691 nan 8.250 nan 0.000 0.453 31 S N 1.591 117.280 115.700 -0.019 0.000 2.355 31 S HA -0.055 4.415 4.470 -0.001 0.000 0.222 31 S C -0.788 173.787 174.600 -0.042 0.000 1.031 31 S CA 0.731 58.914 58.200 -0.028 0.000 0.993 31 S CB -1.411 61.773 63.200 -0.026 0.000 0.859 31 S HN 0.137 nan 8.310 nan 0.000 0.453 32 P HA 0.053 nan 4.420 nan 0.000 0.237 32 P C 0.464 177.726 177.300 -0.062 0.000 1.178 32 P CA 0.752 63.816 63.100 -0.061 0.000 0.766 32 P CB -0.197 31.472 31.700 -0.052 0.000 0.876 33 E N -0.117 120.058 120.200 -0.041 0.000 2.512 33 E HA 0.042 4.392 4.350 -0.001 0.000 0.195 33 E C 1.453 178.031 176.600 -0.037 0.000 1.083 33 E CA 0.303 56.683 56.400 -0.032 0.000 0.873 33 E CB -0.156 29.534 29.700 -0.016 0.000 0.897 33 E HN 0.381 nan 8.360 nan 0.000 0.514 34 L N -4.140 117.051 121.223 -0.053 0.000 3.927 34 L HA 0.219 4.559 4.340 -0.001 0.000 0.388 34 L C 0.456 177.280 176.870 -0.076 0.000 1.022 34 L CA -0.460 54.348 54.840 -0.053 0.000 1.497 34 L CB 0.105 42.143 42.059 -0.035 0.000 2.031 34 L HN -0.201 nan 8.230 nan 0.000 0.625 35 Q N 1.891 121.639 119.800 -0.086 0.000 2.395 35 Q HA 0.374 4.714 4.340 -0.001 0.000 0.271 35 Q C 0.589 176.495 176.000 -0.156 0.000 1.026 35 Q CA 0.573 56.315 55.803 -0.103 0.000 0.900 35 Q CB 1.482 30.165 28.738 -0.092 0.000 1.266 35 Q HN 0.492 nan 8.270 nan 0.000 0.430 36 A N 3.630 126.354 122.820 -0.161 0.000 3.019 36 A HA 0.026 4.346 4.320 -0.001 0.000 0.262 36 A C 0.909 178.312 177.584 -0.302 0.000 1.509 36 A CA 0.030 51.932 52.037 -0.224 0.000 1.159 36 A CB -0.270 18.630 19.000 -0.167 0.000 1.042 36 A HN 0.923 nan 8.150 nan 0.000 0.641 37 E N 0.871 120.897 120.200 -0.290 0.000 2.017 37 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 37 E C 1.384 177.655 176.600 -0.547 0.000 0.997 37 E CA 2.247 58.468 56.400 -0.298 0.000 0.804 37 E CB -0.086 29.501 29.700 -0.188 0.000 0.757 37 E HN 0.519 nan 8.360 nan 0.000 0.448 38 A N -1.040 121.447 122.820 -0.555 0.000 2.600 38 A HA 0.263 4.582 4.320 -0.001 0.000 0.252 38 A C 1.537 178.722 177.584 -0.665 0.000 1.200 38 A CA 0.099 51.724 52.037 -0.686 0.000 0.981 38 A CB -0.039 18.873 19.000 -0.146 0.000 1.207 38 A HN 0.120 nan 8.150 nan 0.000 0.577 39 K N 0.962 120.935 120.400 -0.711 0.000 2.288 39 K HA -0.083 4.237 4.320 -0.001 0.000 0.201 39 K C 1.927 178.273 176.600 -0.423 0.000 1.048 39 K CA 1.508 57.272 56.287 -0.871 0.000 0.956 39 K CB 0.005 32.183 32.500 -0.537 0.000 0.746 39 K HN 0.558 nan 8.250 nan 0.000 0.461 40 S N -0.635 114.829 115.700 -0.393 0.000 2.414 40 S HA -0.113 4.356 4.470 -0.001 0.000 0.227 40 S C 1.753 176.345 174.600 -0.012 0.000 1.022 40 S CA 0.464 58.540 58.200 -0.208 0.000 0.958 40 S CB -0.577 62.458 63.200 -0.274 0.000 0.797 40 S HN 0.411 nan 8.310 nan 0.000 0.493 41 Y N 0.304 120.613 120.300 0.014 0.000 2.439 41 Y HA 0.128 4.678 4.550 -0.001 0.000 0.292 41 Y C 1.994 178.035 175.900 0.236 0.000 1.130 41 Y CA 0.285 58.443 58.100 0.096 0.000 1.254 41 Y CB -0.439 38.072 38.460 0.084 0.000 1.000 41 Y HN 0.245 nan 8.280 nan 0.000 0.554 42 F N 0.759 120.777 119.950 0.114 0.000 2.216 42 F HA -0.215 4.311 4.527 -0.001 0.000 0.300 42 F C 1.910 177.743 175.800 0.055 0.000 1.085 42 F CA 0.941 58.981 58.000 0.066 0.000 1.326 42 F CB 0.051 39.068 39.000 0.027 0.000 1.027 42 F HN 0.218 nan 8.300 nan 0.000 0.497 43 E N -0.008 120.347 120.200 0.259 0.000 2.166 43 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 43 E C 1.920 178.599 176.600 0.131 0.000 0.967 43 E CA 0.329 56.819 56.400 0.151 0.000 0.840 43 E CB 0.044 29.806 29.700 0.105 0.000 0.795 43 E HN 0.328 nan 8.360 nan 0.000 0.470 44 K N 1.007 121.508 120.400 0.168 0.000 2.025 44 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 44 K C 2.434 179.098 176.600 0.108 0.000 1.049 44 K CA 1.696 58.071 56.287 0.146 0.000 0.933 44 K CB -0.128 32.501 32.500 0.215 0.000 0.714 44 K HN 0.051 nan 8.250 nan 0.000 0.438 45 S N 1.197 116.972 115.700 0.124 0.000 2.447 45 S HA -0.116 4.354 4.470 -0.001 0.000 0.233 45 S C 1.914 176.547 174.600 0.056 0.000 1.006 45 S CA 1.013 59.256 58.200 0.073 0.000 0.957 45 S CB -0.032 63.213 63.200 0.076 0.000 0.773 45 S HN 0.215 nan 8.310 nan 0.000 0.507 46 K N 1.319 121.761 120.400 0.070 0.000 2.228 46 K HA 0.071 4.391 4.320 -0.001 0.000 0.202 46 K C 1.351 177.974 176.600 0.039 0.000 1.051 46 K CA 0.834 57.148 56.287 0.045 0.000 0.960 46 K CB -0.019 32.510 32.500 0.049 0.000 0.743 46 K HN 0.431 nan 8.250 nan 0.000 0.458 47 E N 0.168 120.397 120.200 0.049 0.000 2.403 47 E HA -0.030 4.320 4.350 -0.001 0.000 0.187 47 E C 0.498 177.116 176.600 0.030 0.000 1.073 47 E CA 0.122 56.545 56.400 0.038 0.000 0.888 47 E CB 0.471 30.198 29.700 0.045 0.000 1.035 47 E HN 0.330 nan 8.360 nan 0.000 0.471 48 Q N -0.641 119.175 119.800 0.027 0.000 2.126 48 Q HA 0.189 4.529 4.340 -0.001 0.000 0.233 48 Q C 1.588 177.596 176.000 0.013 0.000 0.788 48 Q CA -0.079 55.735 55.803 0.018 0.000 0.968 48 Q CB 0.821 29.568 28.738 0.016 0.000 1.163 48 Q HN 0.238 nan 8.270 nan 0.000 0.471 49 L N -0.219 121.013 121.223 0.014 0.000 2.286 49 L HA 0.070 4.410 4.340 -0.001 0.000 0.203 49 L C 1.690 178.565 176.870 0.008 0.000 1.068 49 L CA 1.073 55.918 54.840 0.009 0.000 0.811 49 L CB 0.352 42.416 42.059 0.007 0.000 0.989 49 L HN 0.094 nan 8.230 nan 0.000 0.467 50 T N 0.205 114.765 114.554 0.010 0.000 2.937 50 T HA 0.027 4.376 4.350 -0.001 0.000 0.260 50 T C -0.989 173.714 174.700 0.006 0.000 1.051 50 T CA 0.727 62.832 62.100 0.008 0.000 1.141 50 T CB -0.685 68.188 68.868 0.009 0.000 0.879 50 T HN 0.231 nan 8.240 nan 0.000 0.459 51 P HA 0.167 nan 4.420 nan 0.000 0.222 51 P C 1.395 178.697 177.300 0.002 0.000 1.153 51 P CA 0.585 63.688 63.100 0.005 0.000 0.798 51 P CB -0.093 31.612 31.700 0.008 0.000 0.796 52 L N -1.087 120.138 121.223 0.004 0.000 2.156 52 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 52 L C 2.277 179.149 176.870 0.003 0.000 1.095 52 L CA 1.173 56.016 54.840 0.004 0.000 0.770 52 L CB -0.542 41.521 42.059 0.006 0.000 0.914 52 L HN -0.010 nan 8.230 nan 0.000 0.439 53 I N -0.349 120.223 120.570 0.003 0.000 2.617 53 I HA -0.209 3.960 4.170 -0.001 0.000 0.256 53 I C 2.168 178.283 176.117 -0.002 0.000 1.167 53 I CA 0.979 62.281 61.300 0.002 0.000 1.469 53 I CB 0.162 38.163 38.000 0.003 0.000 1.098 53 I HN 0.111 nan 8.210 nan 0.000 0.436 54 K N 1.156 121.553 120.400 -0.004 0.000 2.296 54 K HA -0.045 4.275 4.320 -0.001 0.000 0.200 54 K C 1.841 178.432 176.600 -0.015 0.000 1.048 54 K CA 0.842 57.124 56.287 -0.008 0.000 0.966 54 K CB -0.054 32.442 32.500 -0.006 0.000 0.754 54 K HN 0.217 nan 8.250 nan 0.000 0.466 55 K N -0.202 120.190 120.400 -0.013 0.000 2.283 55 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 55 K C 1.860 178.442 176.600 -0.031 0.000 1.048 55 K CA 0.912 57.187 56.287 -0.021 0.000 0.948 55 K CB -0.050 32.443 32.500 -0.011 0.000 0.742 55 K HN 0.118 nan 8.250 nan 0.000 0.458 56 A N 1.242 124.050 122.820 -0.020 0.000 2.024 56 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 56 A C 2.286 179.845 177.584 -0.042 0.000 1.164 56 A CA 1.907 53.932 52.037 -0.020 0.000 0.643 56 A CB -0.964 18.035 19.000 -0.002 0.000 0.806 56 A HN 0.432 nan 8.150 nan 0.000 0.451 57 G N -1.407 107.367 108.800 -0.043 0.000 2.433 57 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 57 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 57 G C 1.653 176.498 174.900 -0.091 0.000 1.186 57 G CA 1.625 46.693 45.100 -0.053 0.000 0.779 57 G HN 0.484 nan 8.290 nan 0.000 0.543 58 T N -0.201 114.294 114.554 -0.098 0.000 3.072 58 T HA 0.065 4.415 4.350 -0.001 0.000 0.266 58 T C 2.033 176.590 174.700 -0.239 0.000 1.127 58 T CA 1.548 63.568 62.100 -0.135 0.000 1.107 58 T CB -0.099 68.713 68.868 -0.093 0.000 0.910 58 T HN 0.510 nan 8.240 nan 0.000 0.513 59 E N 0.164 120.220 120.200 -0.240 0.000 2.035 59 E HA 0.119 4.468 4.350 -0.001 0.000 0.191 59 E C 2.193 178.432 176.600 -0.602 0.000 0.966 59 E CA 0.684 56.850 56.400 -0.390 0.000 0.823 59 E CB -0.052 29.567 29.700 -0.136 0.000 0.791 59 E HN 0.388 nan 8.360 nan 0.000 0.459 60 L N 0.920 122.013 121.223 -0.216 0.000 2.023 60 L HA -0.121 4.218 4.340 -0.001 0.000 0.205 60 L C 2.560 179.396 176.870 -0.057 0.000 1.073 60 L CA 0.597 55.411 54.840 -0.042 0.000 0.745 60 L CB -0.602 41.489 42.059 0.053 0.000 0.900 60 L HN 0.030 nan 8.230 nan 0.000 0.435 61 V N 0.745 120.609 119.914 -0.082 0.000 2.370 61 V HA -0.319 3.800 4.120 -0.001 0.000 0.252 61 V C 2.222 178.253 176.094 -0.105 0.000 1.068 61 V CA 2.140 64.400 62.300 -0.066 0.000 1.061 61 V CB -0.904 30.877 31.823 -0.072 0.000 0.656 61 V HN 0.491 nan 8.190 nan 0.000 0.455 62 N N -0.047 118.530 118.700 -0.204 0.000 2.142 62 N HA -0.052 4.688 4.740 -0.001 0.000 0.186 62 N C 1.705 177.191 175.510 -0.039 0.000 1.023 62 N CA 1.528 54.452 53.050 -0.210 0.000 0.852 62 N CB -0.487 37.836 38.487 -0.273 0.000 0.998 62 N HN 0.557 nan 8.380 nan 0.000 0.424 63 F N 0.168 120.132 119.950 0.023 0.000 2.146 63 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 63 F C 1.717 177.473 175.800 -0.074 0.000 1.096 63 F CA -0.003 57.965 58.000 -0.054 0.000 1.275 63 F CB -0.142 38.861 39.000 0.004 0.000 1.008 63 F HN -0.023 nan 8.300 nan 0.000 0.480 64 L N -0.149 121.242 121.223 0.280 0.000 2.079 64 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 64 L C 2.625 179.589 176.870 0.156 0.000 1.081 64 L CA 1.543 56.557 54.840 0.290 0.000 0.752 64 L CB -1.216 40.951 42.059 0.180 0.000 0.896 64 L HN 0.066 nan 8.230 nan 0.000 0.433 65 S N -1.643 114.063 115.700 0.009 0.000 2.368 65 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 65 S C 2.145 176.684 174.600 -0.102 0.000 1.029 65 S CA 1.022 59.161 58.200 -0.101 0.000 0.988 65 S CB -0.327 62.718 63.200 -0.258 0.000 0.838 65 S HN 0.473 nan 8.310 nan 0.000 0.462 66 Y N 0.070 120.338 120.300 -0.052 0.000 2.242 66 Y HA -0.042 4.507 4.550 -0.001 0.000 0.291 66 Y C 2.006 177.853 175.900 -0.087 0.000 1.137 66 Y CA 1.436 59.465 58.100 -0.119 0.000 1.181 66 Y CB -0.322 38.003 38.460 -0.225 0.000 0.989 66 Y HN 0.311 nan 8.280 nan 0.000 0.527 67 F N -1.629 118.445 119.950 0.207 0.000 2.234 67 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 67 F C 2.136 177.985 175.800 0.081 0.000 1.087 67 F CA 0.489 58.561 58.000 0.120 0.000 1.340 67 F CB -0.386 38.672 39.000 0.098 0.000 1.031 67 F HN -0.167 nan 8.300 nan 0.000 0.500 68 V N -0.039 120.018 119.914 0.238 0.000 2.379 68 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 68 V C 1.999 178.156 176.094 0.104 0.000 1.044 68 V CA 1.776 64.158 62.300 0.137 0.000 1.036 68 V CB -0.536 31.338 31.823 0.086 0.000 0.664 68 V HN 0.297 nan 8.190 nan 0.000 0.453 69 E N 0.136 120.393 120.200 0.096 0.000 2.051 69 E HA -0.223 4.126 4.350 -0.001 0.000 0.192 69 E C 1.965 178.622 176.600 0.096 0.000 0.991 69 E CA 1.225 57.674 56.400 0.082 0.000 0.799 69 E CB -0.201 29.552 29.700 0.089 0.000 0.748 69 E HN 0.341 nan 8.360 nan 0.000 0.449 70 L N -0.228 121.072 121.223 0.128 0.000 2.551 70 L HA 0.015 4.355 4.340 -0.001 0.000 0.228 70 L C 2.006 178.940 176.870 0.106 0.000 1.153 70 L CA 1.151 56.060 54.840 0.116 0.000 0.851 70 L CB -0.159 41.980 42.059 0.135 0.000 0.959 70 L HN 0.129 nan 8.230 nan 0.000 0.451 71 G N -2.779 106.087 108.800 0.111 0.000 2.939 71 G HA2 0.020 3.980 3.960 -0.001 0.000 0.216 71 G HA3 0.020 3.980 3.960 -0.001 0.000 0.216 71 G C 1.304 176.239 174.900 0.059 0.000 1.125 71 G CA 0.593 45.743 45.100 0.084 0.000 0.766 71 G HN 0.299 nan 8.290 nan 0.000 0.541 72 T N 0.493 115.082 114.554 0.058 0.000 3.053 72 T HA 0.012 4.362 4.350 -0.001 0.000 0.236 72 T C 2.320 177.041 174.700 0.035 0.000 0.996 72 T CA 0.588 62.712 62.100 0.042 0.000 1.185 72 T CB -0.143 68.748 68.868 0.038 0.000 0.892 72 T HN 0.169 nan 8.240 nan 0.000 0.432 73 Q N 1.033 120.856 119.800 0.039 0.000 2.133 73 Q HA -0.115 4.225 4.340 -0.001 0.000 0.208 73 Q C -0.583 175.434 176.000 0.029 0.000 0.991 73 Q CA 1.743 57.566 55.803 0.033 0.000 0.867 73 Q CB -1.155 27.606 28.738 0.037 0.000 0.911 73 Q HN 0.438 nan 8.270 nan 0.000 0.417 74 P HA -0.042 nan 4.420 nan 0.000 0.220 74 P C 0.705 178.019 177.300 0.022 0.000 1.152 74 P CA 1.467 64.583 63.100 0.027 0.000 0.812 74 P CB 0.029 31.748 31.700 0.031 0.000 0.792 75 A N -0.892 121.943 122.820 0.023 0.000 1.872 75 A HA -0.061 4.259 4.320 -0.001 0.000 0.214 75 A C 1.697 179.290 177.584 0.016 0.000 1.187 75 A CA 1.527 53.575 52.037 0.019 0.000 0.614 75 A CB -1.548 17.464 19.000 0.020 0.000 0.826 75 A HN 0.223 nan 8.150 nan 0.000 0.442 76 T N 0.000 114.564 114.554 0.017 0.000 3.816 76 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 76 T CA 0.000 62.109 62.100 0.014 0.000 1.349 76 T CB 0.000 68.877 68.868 0.015 0.000 0.612 76 T HN 0.000 nan 8.240 nan 0.000 0.658