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 3byp_1_A DATA FIRST_RESID 6 DATA SEQUENCE GLPPEEVERI RAFLQERIRG RALEVHDLKT RRAGPRSFLE FHLVVRGDTP DATA SEQUENCE VEEAHRLCDE LERALAQAFP GLQATIHVEP EG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.915 174.900 0.025 0.000 0.946 6 G CA 0.000 45.118 45.100 0.031 0.000 0.502 7 L N 0.916 122.150 121.223 0.019 0.000 2.464 7 L HA 0.306 4.646 4.340 -0.000 0.000 0.264 7 L C -1.664 175.208 176.870 0.004 0.000 1.199 7 L CA -1.418 53.426 54.840 0.007 0.000 0.818 7 L CB 0.596 42.645 42.059 -0.016 0.000 1.102 7 L HN 0.257 nan 8.230 nan 0.000 0.473 8 P HA 0.040 nan 4.420 nan 0.000 0.265 8 P C -2.089 175.213 177.300 0.003 0.000 1.193 8 P CA -0.879 62.226 63.100 0.008 0.000 0.765 8 P CB 0.120 31.828 31.700 0.013 0.000 0.823 9 P HA -0.257 nan 4.420 nan 0.000 0.217 9 P C 1.367 178.670 177.300 0.005 0.000 1.151 9 P CA 1.584 64.685 63.100 0.003 0.000 0.849 9 P CB -0.032 31.672 31.700 0.006 0.000 0.787 10 E N 0.352 120.559 120.200 0.012 0.000 2.077 10 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 10 E C 2.015 178.632 176.600 0.029 0.000 0.989 10 E CA 1.603 58.016 56.400 0.021 0.000 0.800 10 E CB -1.340 28.375 29.700 0.024 0.000 0.746 10 E HN 0.307 nan 8.360 nan 0.000 0.452 11 E N 0.570 120.785 120.200 0.024 0.000 2.072 11 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 11 E C 2.055 178.630 176.600 -0.043 0.000 0.985 11 E CA 1.440 57.856 56.400 0.027 0.000 0.801 11 E CB 0.052 29.763 29.700 0.018 0.000 0.750 11 E HN 0.230 nan 8.360 nan 0.000 0.452 12 V N 1.865 121.746 119.914 -0.054 0.000 2.332 12 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 12 V C 2.311 178.371 176.094 -0.057 0.000 1.055 12 V CA 1.968 64.221 62.300 -0.079 0.000 1.038 12 V CB -0.503 31.292 31.823 -0.047 0.000 0.651 12 V HN 0.279 nan 8.190 nan 0.000 0.450 13 E N 0.052 120.242 120.200 -0.015 0.000 2.072 13 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 13 E C 2.397 179.018 176.600 0.036 0.000 0.985 13 E CA 1.000 57.404 56.400 0.006 0.000 0.801 13 E CB -0.324 29.386 29.700 0.016 0.000 0.750 13 E HN 0.564 nan 8.360 nan 0.000 0.452 14 R N 0.264 120.805 120.500 0.069 0.000 2.091 14 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 14 R C 2.564 178.986 176.300 0.204 0.000 1.136 14 R CA 1.119 57.320 56.100 0.168 0.000 0.959 14 R CB -0.375 30.077 30.300 0.253 0.000 0.856 14 R HN 0.189 nan 8.270 nan 0.000 0.437 15 I N 0.312 120.864 120.570 -0.030 0.000 2.179 15 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 15 I C 2.494 178.590 176.117 -0.035 0.000 1.088 15 I CA 1.319 62.487 61.300 -0.221 0.000 1.357 15 I CB -0.209 37.489 38.000 -0.503 0.000 1.051 15 I HN 0.147 nan 8.210 nan 0.000 0.409 16 R N 0.649 121.114 120.500 -0.058 0.000 2.083 16 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 16 R C 2.426 178.732 176.300 0.011 0.000 1.137 16 R CA 1.655 57.722 56.100 -0.056 0.000 0.951 16 R CB -0.536 29.735 30.300 -0.047 0.000 0.851 16 R HN 0.377 nan 8.270 nan 0.000 0.434 17 A N 0.634 123.494 122.820 0.066 0.000 1.930 17 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 17 A C 1.965 179.620 177.584 0.118 0.000 1.175 17 A CA 1.012 53.096 52.037 0.080 0.000 0.627 17 A CB -0.609 18.446 19.000 0.091 0.000 0.815 17 A HN 0.357 nan 8.150 nan 0.000 0.443 18 F N 0.558 120.539 119.950 0.050 0.000 2.095 18 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 18 F C 1.932 177.749 175.800 0.030 0.000 1.104 18 F CA 1.833 59.882 58.000 0.081 0.000 1.232 18 F CB -0.205 38.932 39.000 0.227 0.000 0.987 18 F HN 0.144 nan 8.300 nan 0.000 0.475 19 L N -0.246 121.053 121.223 0.126 0.000 2.056 19 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 19 L C 2.627 179.453 176.870 -0.073 0.000 1.078 19 L CA 1.198 56.026 54.840 -0.020 0.000 0.749 19 L CB -0.864 41.115 42.059 -0.133 0.000 0.901 19 L HN 0.194 nan 8.230 nan 0.000 0.433 20 Q N -0.386 119.382 119.800 -0.052 0.000 2.061 20 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 20 Q C 2.250 178.214 176.000 -0.060 0.000 0.984 20 Q CA 2.181 57.958 55.803 -0.043 0.000 0.846 20 Q CB -0.268 28.456 28.738 -0.024 0.000 0.902 20 Q HN 0.454 nan 8.270 nan 0.000 0.421 21 E N 0.730 120.877 120.200 -0.090 0.000 2.077 21 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 21 E C 1.855 178.373 176.600 -0.137 0.000 0.989 21 E CA 0.895 57.228 56.400 -0.111 0.000 0.800 21 E CB -0.022 29.595 29.700 -0.139 0.000 0.746 21 E HN 0.338 nan 8.360 nan 0.000 0.452 22 R N 0.054 120.437 120.500 -0.196 0.000 2.236 22 R HA 0.116 4.456 4.340 -0.000 0.000 0.208 22 R C 2.486 178.737 176.300 -0.082 0.000 1.036 22 R CA 1.266 57.259 56.100 -0.179 0.000 1.001 22 R CB -0.518 29.627 30.300 -0.257 0.000 0.896 22 R HN 0.649 nan 8.270 nan 0.000 0.464 23 I N -1.922 118.617 120.570 -0.052 0.000 3.956 23 I HA 0.198 4.368 4.170 -0.000 0.000 0.333 23 I C -0.012 176.100 176.117 -0.008 0.000 1.302 23 I CA -0.453 60.842 61.300 -0.010 0.000 1.122 23 I CB 0.131 38.145 38.000 0.023 0.000 1.013 23 I HN -0.246 nan 8.210 nan 0.000 0.405 24 R N 2.524 123.010 120.500 -0.023 0.000 2.486 24 R HA 0.182 4.522 4.340 -0.000 0.000 0.303 24 R C 1.278 177.572 176.300 -0.009 0.000 0.958 24 R CA 1.102 57.193 56.100 -0.016 0.000 1.077 24 R CB 0.070 30.356 30.300 -0.024 0.000 0.921 24 R HN 0.624 nan 8.270 nan 0.000 0.406 25 G N 2.678 111.477 108.800 -0.002 0.000 2.179 25 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 25 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 25 G C 0.826 175.730 174.900 0.007 0.000 0.977 25 G CA 0.509 45.610 45.100 0.001 0.000 0.641 25 G HN 0.657 nan 8.290 nan 0.000 0.533 26 R N -0.446 120.060 120.500 0.011 0.000 2.507 26 R HA 0.641 4.981 4.340 -0.000 0.000 0.230 26 R C 0.786 177.105 176.300 0.031 0.000 0.897 26 R CA 0.811 56.922 56.100 0.018 0.000 1.006 26 R CB 0.973 31.281 30.300 0.013 0.000 1.341 26 R HN 0.858 nan 8.270 nan 0.000 0.604 27 A N 0.031 122.872 122.820 0.036 0.000 2.602 27 A HA 0.516 4.836 4.320 -0.000 0.000 0.290 27 A C -0.227 177.385 177.584 0.047 0.000 1.114 27 A CA -0.648 51.422 52.037 0.053 0.000 0.683 27 A CB 0.872 19.919 19.000 0.080 0.000 1.281 27 A HN 0.055 nan 8.150 nan 0.000 0.416 28 L N -0.677 120.580 121.223 0.056 0.000 2.425 28 L HA 0.433 4.773 4.340 -0.000 0.000 0.215 28 L C 0.712 177.610 176.870 0.046 0.000 1.065 28 L CA 0.697 55.562 54.840 0.042 0.000 0.842 28 L CB 0.412 42.493 42.059 0.036 0.000 1.033 28 L HN 0.826 nan 8.230 nan 0.000 0.474 29 E N -0.326 119.921 120.200 0.079 0.000 2.378 29 E HA 0.342 4.691 4.350 -0.000 0.000 0.283 29 E C -1.820 174.884 176.600 0.174 0.000 0.979 29 E CA -0.385 56.070 56.400 0.092 0.000 0.795 29 E CB 2.887 32.620 29.700 0.054 0.000 1.221 29 E HN -0.273 nan 8.360 nan 0.000 0.428 30 V N 4.217 124.224 119.914 0.154 0.000 2.384 30 V HA 0.492 4.612 4.120 -0.000 0.000 0.287 30 V C -0.493 175.754 176.094 0.255 0.000 1.020 30 V CA -0.282 62.137 62.300 0.200 0.000 0.850 30 V CB 1.041 32.835 31.823 -0.048 0.000 0.987 30 V HN 0.750 nan 8.190 nan 0.000 0.436 31 H N 1.428 120.603 119.070 0.175 0.000 2.942 31 H HA 0.649 5.205 4.556 -0.000 0.000 0.316 31 H C -0.169 175.261 175.328 0.170 0.000 1.323 31 H CA -0.691 55.429 56.048 0.120 0.000 1.144 31 H CB 1.302 31.103 29.762 0.065 0.000 1.866 31 H HN 0.393 nan 8.280 nan 0.000 0.545 32 D N -0.307 120.056 120.400 -0.062 0.000 2.723 32 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 32 D C -0.959 175.387 176.300 0.076 0.000 1.138 32 D CA 0.715 54.660 54.000 -0.091 0.000 0.676 32 D CB -0.793 39.777 40.800 -0.384 0.000 1.069 32 D HN 0.611 nan 8.370 nan 0.000 0.430 33 L N 0.453 121.737 121.223 0.101 0.000 2.319 33 L HA 0.309 4.649 4.340 -0.000 0.000 0.280 33 L C 0.227 177.153 176.870 0.093 0.000 1.099 33 L CA 0.124 55.044 54.840 0.133 0.000 0.828 33 L CB 0.353 42.447 42.059 0.059 0.000 1.150 33 L HN -0.024 nan 8.230 nan 0.000 0.442 34 K N 3.074 123.542 120.400 0.115 0.000 2.422 34 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 34 K C -0.904 175.746 176.600 0.083 0.000 0.933 34 K CA -0.718 55.618 56.287 0.082 0.000 0.798 34 K CB 2.245 34.795 32.500 0.083 0.000 1.238 34 K HN 0.634 nan 8.250 nan 0.000 0.428 35 T N -0.595 113.996 114.554 0.062 0.000 2.901 35 T HA 0.774 5.124 4.350 -0.000 0.000 0.293 35 T C -1.032 173.715 174.700 0.079 0.000 1.084 35 T CA -1.173 60.969 62.100 0.069 0.000 1.008 35 T CB 1.664 70.549 68.868 0.028 0.000 1.170 35 T HN 0.777 nan 8.240 nan 0.000 0.509 36 R N 0.086 120.661 120.500 0.124 0.000 2.629 36 R HA 0.662 5.002 4.340 -0.000 0.000 0.266 36 R C -1.373 175.044 176.300 0.194 0.000 1.051 36 R CA -1.181 54.996 56.100 0.128 0.000 0.895 36 R CB 1.707 32.063 30.300 0.092 0.000 1.246 36 R HN 0.744 nan 8.270 nan 0.000 0.459 37 R N 1.440 122.023 120.500 0.138 0.000 2.532 37 R HA 0.703 5.043 4.340 -0.000 0.000 0.295 37 R C -1.233 175.162 176.300 0.158 0.000 0.968 37 R CA -0.497 55.681 56.100 0.130 0.000 0.916 37 R CB 2.090 32.429 30.300 0.065 0.000 1.124 37 R HN 0.827 nan 8.270 nan 0.000 0.463 38 A N 3.232 126.159 122.820 0.178 0.000 3.030 38 A HA 0.493 4.813 4.320 -0.000 0.000 0.335 38 A C 0.508 178.147 177.584 0.091 0.000 1.089 38 A CA 0.034 52.167 52.037 0.161 0.000 0.807 38 A CB 0.448 19.618 19.000 0.284 0.000 1.099 38 A HN 1.072 nan 8.150 nan 0.000 0.474 39 G N 3.004 111.838 108.800 0.057 0.000 2.646 39 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.324 39 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.324 39 G C -0.462 174.447 174.900 0.015 0.000 1.195 39 G CA 0.639 45.758 45.100 0.032 0.000 0.976 39 G HN 0.708 nan 8.290 nan 0.000 0.546 40 P HA 0.130 nan 4.420 nan 0.000 0.236 40 P C 0.743 178.020 177.300 -0.039 0.000 1.177 40 P CA 0.871 63.964 63.100 -0.012 0.000 0.773 40 P CB 0.182 31.877 31.700 -0.008 0.000 0.878 41 R N -0.089 120.381 120.500 -0.050 0.000 2.832 41 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 41 R C -0.026 176.158 176.300 -0.193 0.000 0.996 41 R CA -0.495 55.513 56.100 -0.154 0.000 0.977 41 R CB 1.860 32.049 30.300 -0.185 0.000 1.168 41 R HN -0.005 nan 8.270 nan 0.000 0.482 42 S N 0.400 115.859 115.700 -0.402 0.000 2.607 42 S HA 0.691 5.161 4.470 -0.000 0.000 0.273 42 S C -1.191 173.035 174.600 -0.622 0.000 1.148 42 S CA -0.946 57.075 58.200 -0.298 0.000 0.833 42 S CB 1.279 64.411 63.200 -0.113 0.000 1.130 42 S HN 0.362 nan 8.310 nan 0.000 0.470 43 F N 0.454 120.398 119.950 -0.010 0.000 2.565 43 F HA 0.784 5.311 4.527 0.000 0.000 0.313 43 F C -0.769 175.027 175.800 -0.007 0.000 1.091 43 F CA -0.855 57.141 58.000 -0.007 0.000 0.915 43 F CB 2.036 41.035 39.000 -0.002 0.000 1.208 43 F HN 0.623 nan 8.300 nan 0.000 0.453 44 L N 2.493 123.813 121.223 0.162 0.000 2.408 44 L HA 0.640 4.980 4.340 -0.000 0.000 0.268 44 L C -1.259 175.699 176.870 0.146 0.000 0.986 44 L CA -0.292 54.626 54.840 0.130 0.000 0.820 44 L CB 2.088 44.199 42.059 0.087 0.000 1.303 44 L HN 0.731 nan 8.230 nan 0.000 0.411 45 E N 3.942 124.241 120.200 0.164 0.000 2.292 45 E HA 0.663 5.013 4.350 -0.000 0.000 0.272 45 E C -1.933 174.808 176.600 0.235 0.000 0.881 45 E CA -0.610 55.845 56.400 0.090 0.000 0.754 45 E CB 1.771 31.525 29.700 0.091 0.000 1.201 45 E HN 0.517 nan 8.360 nan 0.000 0.425 46 F N 0.097 120.053 119.950 0.010 0.000 2.686 46 F HA 0.508 5.034 4.527 -0.000 0.000 0.311 46 F C -1.438 174.407 175.800 0.075 0.000 1.128 46 F CA -1.128 56.917 58.000 0.075 0.000 0.946 46 F CB 0.890 39.914 39.000 0.039 0.000 1.336 46 F HN 0.318 nan 8.300 nan 0.000 0.457 47 H N 1.566 120.708 119.070 0.120 0.000 2.489 47 H HA 0.610 5.166 4.556 -0.000 0.000 0.322 47 H C -1.101 174.377 175.328 0.250 0.000 1.091 47 H CA -0.535 55.541 56.048 0.047 0.000 1.291 47 H CB 1.731 31.375 29.762 -0.197 0.000 1.436 47 H HN 0.727 nan 8.280 nan 0.000 0.480 48 L N 4.799 126.167 121.223 0.243 0.000 2.294 48 L HA 0.374 4.714 4.340 -0.000 0.000 0.283 48 L C -1.165 175.842 176.870 0.229 0.000 1.015 48 L CA -0.585 54.430 54.840 0.292 0.000 0.831 48 L CB 0.829 43.015 42.059 0.211 0.000 1.217 48 L HN 0.400 nan 8.230 nan 0.000 0.420 49 V N 6.077 126.137 119.914 0.245 0.000 2.461 49 V HA 0.544 4.664 4.120 -0.000 0.000 0.275 49 V C 0.137 176.301 176.094 0.117 0.000 1.047 49 V CA -0.316 62.090 62.300 0.177 0.000 0.955 49 V CB 1.266 33.178 31.823 0.148 0.000 0.988 49 V HN 0.643 nan 8.190 nan 0.000 0.471 50 V N 2.533 122.502 119.914 0.091 0.000 3.046 50 V HA 0.659 4.779 4.120 -0.000 0.000 0.316 50 V C 0.046 176.171 176.094 0.051 0.000 1.104 50 V CA -1.516 60.824 62.300 0.066 0.000 1.006 50 V CB 1.686 33.545 31.823 0.060 0.000 1.058 50 V HN 0.768 nan 8.190 nan 0.000 0.440 51 R N 1.329 121.853 120.500 0.039 0.000 2.638 51 R HA 0.166 4.506 4.340 -0.000 0.000 0.268 51 R C 1.617 177.936 176.300 0.031 0.000 1.006 51 R CA 0.705 56.823 56.100 0.030 0.000 1.088 51 R CB 0.318 30.632 30.300 0.024 0.000 0.950 51 R HN 1.100 nan 8.270 nan 0.000 0.419 52 G N 2.181 110.997 108.800 0.027 0.000 2.450 52 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 52 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 52 G C 0.825 175.739 174.900 0.023 0.000 1.130 52 G CA 1.015 46.130 45.100 0.026 0.000 0.760 52 G HN 0.807 nan 8.290 nan 0.000 0.557 53 D N 0.115 120.528 120.400 0.020 0.000 2.349 53 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 53 D C 0.696 177.008 176.300 0.020 0.000 1.029 53 D CA 0.117 54.128 54.000 0.018 0.000 0.879 53 D CB -0.919 39.890 40.800 0.015 0.000 0.906 53 D HN 0.045 nan 8.370 nan 0.000 0.528 54 T N 2.991 117.559 114.554 0.024 0.000 2.867 54 T HA 0.186 4.536 4.350 -0.000 0.000 0.297 54 T C -2.254 172.462 174.700 0.027 0.000 0.989 54 T CA -0.724 61.392 62.100 0.026 0.000 1.159 54 T CB 0.833 69.720 68.868 0.032 0.000 0.928 54 T HN 0.101 nan 8.240 nan 0.000 0.538 55 P HA 0.106 nan 4.420 nan 0.000 0.268 55 P C 1.033 178.354 177.300 0.033 0.000 1.205 55 P CA -0.343 62.772 63.100 0.026 0.000 0.771 55 P CB 0.512 32.226 31.700 0.024 0.000 0.858 56 V N 2.000 121.932 119.914 0.030 0.000 2.332 56 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 56 V C 2.319 178.450 176.094 0.062 0.000 1.055 56 V CA 2.290 64.612 62.300 0.037 0.000 1.038 56 V CB -0.932 30.900 31.823 0.016 0.000 0.651 56 V HN 0.645 nan 8.190 nan 0.000 0.450 57 E N 0.671 120.904 120.200 0.054 0.000 2.085 57 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 57 E C 2.198 178.858 176.600 0.100 0.000 0.994 57 E CA 2.106 58.557 56.400 0.087 0.000 0.801 57 E CB -0.354 29.380 29.700 0.058 0.000 0.743 57 E HN 0.689 nan 8.360 nan 0.000 0.453 58 E N -0.578 119.659 120.200 0.061 0.000 2.051 58 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 58 E C 1.971 178.598 176.600 0.045 0.000 0.991 58 E CA 1.163 57.590 56.400 0.044 0.000 0.799 58 E CB -0.307 29.413 29.700 0.032 0.000 0.748 58 E HN 0.331 nan 8.360 nan 0.000 0.449 59 A N 1.206 124.060 122.820 0.056 0.000 1.908 59 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 59 A C 2.190 179.811 177.584 0.061 0.000 1.181 59 A CA 1.813 53.883 52.037 0.054 0.000 0.627 59 A CB -1.044 17.989 19.000 0.056 0.000 0.818 59 A HN 0.573 nan 8.150 nan 0.000 0.445 60 H N -0.323 118.746 119.070 -0.002 0.000 2.321 60 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 60 H C 2.317 177.643 175.328 -0.003 0.000 1.087 60 H CA 1.745 57.788 56.048 -0.008 0.000 1.319 60 H CB -0.065 29.692 29.762 -0.008 0.000 1.379 60 H HN 0.451 nan 8.280 nan 0.000 0.501 61 R N -0.051 120.368 120.500 -0.134 0.000 2.081 61 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 61 R C 2.604 178.830 176.300 -0.123 0.000 1.131 61 R CA 1.248 57.250 56.100 -0.163 0.000 0.960 61 R CB -0.322 29.956 30.300 -0.038 0.000 0.856 61 R HN 0.241 nan 8.270 nan 0.000 0.436 62 L N 0.824 122.012 121.223 -0.057 0.000 2.012 62 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 62 L C 2.152 179.003 176.870 -0.032 0.000 1.073 62 L CA 1.721 56.546 54.840 -0.025 0.000 0.748 62 L CB -0.709 41.356 42.059 0.009 0.000 0.891 62 L HN 0.209 nan 8.230 nan 0.000 0.431 63 C N -0.171 119.092 119.300 -0.061 0.000 2.413 63 C HA -0.168 4.291 4.460 -0.000 0.000 0.276 63 C C 2.391 177.328 174.990 -0.088 0.000 1.236 63 C CA 0.885 59.862 59.018 -0.068 0.000 1.735 63 C CB -1.196 26.489 27.740 -0.092 0.000 2.031 63 C HN 0.602 nan 8.230 nan 0.000 0.474 64 D N 0.497 120.787 120.400 -0.184 0.000 2.104 64 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 64 D C 2.114 178.376 176.300 -0.062 0.000 0.994 64 D CA 1.280 55.185 54.000 -0.158 0.000 0.830 64 D CB -0.502 40.138 40.800 -0.267 0.000 0.959 64 D HN 0.615 nan 8.370 nan 0.000 0.452 65 E N 0.064 120.234 120.200 -0.049 0.000 2.077 65 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 65 E C 2.398 179.028 176.600 0.050 0.000 0.989 65 E CA 0.496 56.895 56.400 -0.001 0.000 0.800 65 E CB -0.098 29.598 29.700 -0.005 0.000 0.746 65 E HN 0.267 nan 8.360 nan 0.000 0.452 66 L N 0.853 122.117 121.223 0.067 0.000 2.046 66 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 66 L C 2.323 179.294 176.870 0.169 0.000 1.077 66 L CA 1.239 56.169 54.840 0.149 0.000 0.747 66 L CB -0.367 41.809 42.059 0.194 0.000 0.896 66 L HN 0.111 nan 8.230 nan 0.000 0.432 67 E N -0.057 120.200 120.200 0.095 0.000 2.058 67 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 67 E C 2.364 179.010 176.600 0.075 0.000 0.997 67 E CA 1.180 57.623 56.400 0.072 0.000 0.801 67 E CB -0.064 29.645 29.700 0.015 0.000 0.746 67 E HN 0.359 nan 8.360 nan 0.000 0.450 68 R N 0.294 120.831 120.500 0.062 0.000 2.073 68 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 68 R C 2.414 178.773 176.300 0.099 0.000 1.134 68 R CA 1.173 57.309 56.100 0.059 0.000 0.952 68 R CB -0.360 29.963 30.300 0.039 0.000 0.850 68 R HN 0.135 nan 8.270 nan 0.000 0.433 69 A N 1.196 124.112 122.820 0.160 0.000 1.902 69 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 69 A C 2.195 179.956 177.584 0.295 0.000 1.181 69 A CA 1.177 53.383 52.037 0.281 0.000 0.623 69 A CB -0.535 18.686 19.000 0.368 0.000 0.818 69 A HN 0.179 nan 8.150 nan 0.000 0.443 70 L N -0.820 120.565 121.223 0.270 0.000 2.046 70 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 70 L C 3.090 180.025 176.870 0.108 0.000 1.077 70 L CA 1.001 55.941 54.840 0.165 0.000 0.747 70 L CB -0.489 41.661 42.059 0.152 0.000 0.896 70 L HN 0.439 nan 8.230 nan 0.000 0.432 71 A N -0.845 122.018 122.820 0.071 0.000 1.933 71 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 71 A C 2.292 179.877 177.584 0.002 0.000 1.175 71 A CA 1.636 53.689 52.037 0.027 0.000 0.628 71 A CB -0.489 18.519 19.000 0.014 0.000 0.814 71 A HN 0.418 nan 8.150 nan 0.000 0.444 72 Q N -0.253 119.548 119.800 0.002 0.000 2.083 72 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 72 Q C 2.127 178.054 176.000 -0.121 0.000 0.969 72 Q CA 1.812 57.595 55.803 -0.032 0.000 0.838 72 Q CB -0.363 28.380 28.738 0.009 0.000 0.900 72 Q HN 0.552 nan 8.270 nan 0.000 0.436 73 A N -0.860 121.825 122.820 -0.224 0.000 2.072 73 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 73 A C 0.180 177.248 177.584 -0.861 0.000 1.156 73 A CA 0.248 51.933 52.037 -0.586 0.000 0.701 73 A CB 0.072 18.463 19.000 -1.014 0.000 0.816 73 A HN 0.253 nan 8.150 nan 0.000 0.458 74 F N 0.118 119.921 119.950 -0.244 0.000 2.564 74 F HA 0.357 4.884 4.527 0.000 0.000 0.361 74 F C -2.718 172.999 175.800 -0.139 0.000 1.161 74 F CA -2.787 55.099 58.000 -0.191 0.000 1.198 74 F CB 1.040 39.911 39.000 -0.215 0.000 1.424 74 F HN -0.093 nan 8.300 nan 0.000 0.517 75 P HA 0.122 nan 4.420 nan 0.000 0.261 75 P C 0.981 178.265 177.300 -0.027 0.000 1.183 75 P CA 1.287 64.370 63.100 -0.029 0.000 0.761 75 P CB 0.703 32.377 31.700 -0.043 0.000 0.785 76 G N 1.981 110.750 108.800 -0.051 0.000 2.241 76 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 76 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 76 G C -0.130 174.673 174.900 -0.161 0.000 0.998 76 G CA -0.183 44.860 45.100 -0.095 0.000 0.621 76 G HN 0.596 nan 8.290 nan 0.000 0.519 77 L N 1.877 123.035 121.223 -0.108 0.000 2.361 77 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 77 L C 0.532 177.312 176.870 -0.149 0.000 1.113 77 L CA -0.008 54.744 54.840 -0.147 0.000 0.849 77 L CB 0.895 42.912 42.059 -0.069 0.000 1.155 77 L HN 0.519 nan 8.230 nan 0.000 0.452 78 Q N 5.037 124.696 119.800 -0.235 0.000 2.322 78 Q HA 0.805 5.145 4.340 -0.000 0.000 0.265 78 Q C -1.263 174.723 176.000 -0.023 0.000 0.985 78 Q CA -0.800 54.929 55.803 -0.123 0.000 0.849 78 Q CB 1.669 30.324 28.738 -0.139 0.000 1.274 78 Q HN 0.787 nan 8.270 nan 0.000 0.449 79 A N 2.855 125.681 122.820 0.010 0.000 2.312 79 A HA 0.692 5.012 4.320 -0.000 0.000 0.326 79 A C -0.530 177.027 177.584 -0.046 0.000 1.172 79 A CA -0.543 51.511 52.037 0.029 0.000 0.821 79 A CB 1.512 20.570 19.000 0.097 0.000 1.166 79 A HN 0.759 nan 8.150 nan 0.000 0.493 80 T N 2.549 117.028 114.554 -0.124 0.000 2.812 80 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 80 T C -0.496 173.847 174.700 -0.595 0.000 0.990 80 T CA 0.063 61.995 62.100 -0.281 0.000 0.960 80 T CB 0.488 69.225 68.868 -0.219 0.000 0.948 80 T HN 0.448 nan 8.240 nan 0.000 0.438 81 I N 3.376 123.541 120.570 -0.675 0.000 2.465 81 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 81 I C -0.418 175.249 176.117 -0.749 0.000 1.014 81 I CA -1.018 59.750 61.300 -0.887 0.000 1.093 81 I CB 1.597 39.158 38.000 -0.733 0.000 1.267 81 I HN 0.533 nan 8.210 nan 0.000 0.431 82 H N 5.745 124.520 119.070 -0.492 0.000 2.623 82 H HA 0.337 4.893 4.556 0.000 0.000 0.299 82 H C -0.511 174.634 175.328 -0.306 0.000 1.052 82 H CA -0.556 55.224 56.048 -0.446 0.000 1.231 82 H CB 1.674 30.939 29.762 -0.829 0.000 1.389 82 H HN 0.199 nan 8.280 nan 0.000 0.469 83 V N 3.660 123.540 119.914 -0.057 0.000 2.530 83 V HA 0.078 4.198 4.120 -0.000 0.000 0.282 83 V C 0.646 176.773 176.094 0.055 0.000 1.048 83 V CA -0.051 62.254 62.300 0.007 0.000 0.997 83 V CB 1.288 33.121 31.823 0.016 0.000 0.987 83 V HN 0.741 nan 8.190 nan 0.000 0.477 84 E N 7.021 127.285 120.200 0.107 0.000 2.256 84 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 84 E C -2.792 173.875 176.600 0.111 0.000 0.877 84 E CA -2.170 54.316 56.400 0.143 0.000 0.757 84 E CB 2.898 32.753 29.700 0.258 0.000 1.183 84 E HN 0.446 nan 8.360 nan 0.000 0.418 85 P HA 0.088 nan 4.420 nan 0.000 0.278 85 P C -0.655 176.682 177.300 0.061 0.000 1.238 85 P CA -0.296 62.842 63.100 0.064 0.000 0.794 85 P CB 0.783 32.512 31.700 0.047 0.000 0.955 86 E N 1.239 121.467 120.200 0.047 0.000 2.652 86 E HA 0.237 4.587 4.350 -0.000 0.000 0.255 86 E C 0.628 177.243 176.600 0.024 0.000 0.952 86 E CA 0.935 57.355 56.400 0.032 0.000 0.947 86 E CB -0.480 29.234 29.700 0.024 0.000 0.912 86 E HN 0.775 nan 8.360 nan 0.000 0.489 87 G N 0.000 108.809 108.800 0.015 0.000 5.446 87 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 87 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 87 G CA 0.000 45.106 45.100 0.010 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925