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 3lel_1_D DATA FIRST_RESID 23 DATA SEQUENCE GKKRRKTRKE SYAIYVYKVL KQVHPDTGIS SKAMSIMNSF VNDVFERIAG DATA SEQUENCE EASRLAHYNK RSTITSREIQ TAVRLLLPGE LAKHAVSEGT KAVTKYTSAK 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 23 G C 0.000 174.896 174.900 -0.007 0.000 0.946 23 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 24 K N -0.594 119.801 120.400 -0.008 0.000 7.329 24 K HA -0.129 4.194 4.320 0.005 0.000 0.591 24 K C -0.699 175.897 176.600 -0.006 0.000 2.583 24 K CA 0.601 56.884 56.287 -0.008 0.000 2.016 24 K CB -0.143 32.352 32.500 -0.007 0.000 2.225 24 K HN 0.618 nan 8.250 nan 0.000 0.215 25 K N 2.776 123.172 120.400 -0.006 0.000 2.606 25 K HA 0.349 4.672 4.320 0.005 0.000 0.196 25 K C -0.136 176.461 176.600 -0.005 0.000 1.048 25 K CA -0.341 55.943 56.287 -0.006 0.000 1.017 25 K CB 0.941 33.438 32.500 -0.005 0.000 1.413 25 K HN 0.556 nan 8.250 nan 0.000 0.568 26 R N 1.879 122.376 120.500 -0.005 0.000 3.863 26 R HA -0.284 4.059 4.340 0.005 0.000 0.313 26 R C -0.929 175.367 176.300 -0.006 0.000 1.202 26 R CA 1.029 57.126 56.100 -0.005 0.000 0.852 26 R CB -1.109 29.188 30.300 -0.005 0.000 1.292 26 R HN 0.672 nan 8.270 nan 0.000 0.519 27 R N 0.275 120.771 120.500 -0.007 0.000 1.709 27 R HA -0.163 4.180 4.340 0.005 0.000 0.388 27 R C -1.335 174.960 176.300 -0.008 0.000 1.255 27 R CA 1.631 57.727 56.100 -0.008 0.000 1.080 27 R CB -0.437 29.858 30.300 -0.008 0.000 3.200 27 R HN 0.324 nan 8.270 nan 0.000 0.488 28 K N 4.248 124.643 120.400 -0.009 0.000 2.227 28 K HA 0.282 4.605 4.320 0.005 0.000 0.280 28 K C -0.203 176.390 176.600 -0.011 0.000 1.041 28 K CA 0.130 56.412 56.287 -0.009 0.000 0.905 28 K CB 0.757 33.252 32.500 -0.008 0.000 1.068 28 K HN 0.683 nan 8.250 nan 0.000 0.470 29 T N 1.718 116.265 114.554 -0.011 0.000 2.856 29 T HA 0.125 4.478 4.350 0.005 0.000 0.306 29 T C 0.165 174.855 174.700 -0.015 0.000 1.062 29 T CA -0.625 61.467 62.100 -0.013 0.000 1.083 29 T CB 0.306 69.167 68.868 -0.013 0.000 0.984 29 T HN 0.663 nan 8.240 nan 0.000 0.542 30 R N 0.613 121.102 120.500 -0.018 0.000 2.404 30 R HA 0.373 4.715 4.340 0.005 0.000 0.315 30 R C -0.343 175.943 176.300 -0.025 0.000 1.032 30 R CA -0.691 55.396 56.100 -0.022 0.000 0.992 30 R CB 0.017 30.302 30.300 -0.024 0.000 0.959 30 R HN 0.549 nan 8.270 nan 0.000 0.428 31 K N 3.456 123.843 120.400 -0.023 0.000 2.292 31 K HA 0.073 4.396 4.320 0.005 0.000 0.270 31 K C -0.726 175.858 176.600 -0.027 0.000 1.062 31 K CA -0.466 55.808 56.287 -0.023 0.000 0.916 31 K CB 0.743 33.234 32.500 -0.014 0.000 1.166 31 K HN 0.786 nan 8.250 nan 0.000 0.458 32 E N 2.054 122.229 120.200 -0.042 0.000 2.283 32 E HA 0.528 4.881 4.350 0.005 0.000 0.267 32 E C -0.804 175.764 176.600 -0.052 0.000 1.045 32 E CA -0.963 55.403 56.400 -0.057 0.000 0.884 32 E CB 1.384 31.029 29.700 -0.093 0.000 1.106 32 E HN 0.493 nan 8.360 nan 0.000 0.408 33 S N 0.688 116.365 115.700 -0.038 0.000 2.588 33 S HA 0.204 4.677 4.470 0.005 0.000 0.269 33 S C -0.652 173.997 174.600 0.081 0.000 1.157 33 S CA -0.917 57.301 58.200 0.031 0.000 0.824 33 S CB 0.109 63.370 63.200 0.103 0.000 1.126 33 S HN 0.529 nan 8.310 nan 0.000 0.464 34 Y N 1.135 121.514 120.300 0.132 0.000 2.488 34 Y HA 0.348 4.900 4.550 0.004 0.000 0.319 34 Y C 2.275 178.362 175.900 0.312 0.000 1.212 34 Y CA 0.120 58.386 58.100 0.276 0.000 1.273 34 Y CB -1.232 37.317 38.460 0.148 0.000 1.074 34 Y HN 0.870 nan 8.280 nan 0.000 0.503 35 A N 1.176 124.162 122.820 0.276 0.000 1.917 35 A HA -0.235 4.088 4.320 0.005 0.000 0.219 35 A C 2.218 179.862 177.584 0.101 0.000 1.182 35 A CA 2.159 54.294 52.037 0.163 0.000 0.633 35 A CB -1.015 18.031 19.000 0.076 0.000 0.819 35 A HN 0.687 nan 8.150 nan 0.000 0.448 36 I N -4.165 116.366 120.570 -0.066 0.000 2.546 36 I HA -0.173 4.000 4.170 0.005 0.000 0.255 36 I C 2.168 178.206 176.117 -0.131 0.000 1.163 36 I CA 1.415 62.584 61.300 -0.218 0.000 1.457 36 I CB -0.501 37.243 38.000 -0.427 0.000 1.092 36 I HN 0.326 nan 8.210 nan 0.000 0.434 37 Y N 1.343 121.734 120.300 0.152 0.000 2.269 37 Y HA 0.039 4.593 4.550 0.007 0.000 0.294 37 Y C 2.733 178.734 175.900 0.168 0.000 1.120 37 Y CA 0.942 59.136 58.100 0.157 0.000 1.159 37 Y CB -0.910 37.645 38.460 0.159 0.000 1.024 37 Y HN -0.109 nan 8.280 nan 0.000 0.532 38 V N -0.127 119.994 119.914 0.346 0.000 2.380 38 V HA -0.363 3.760 4.120 0.005 0.000 0.251 38 V C 2.008 178.233 176.094 0.217 0.000 1.063 38 V CA 2.251 64.699 62.300 0.246 0.000 1.055 38 V CB -0.890 31.069 31.823 0.227 0.000 0.657 38 V HN 0.505 nan 8.190 nan 0.000 0.455 39 Y N 0.900 121.250 120.300 0.084 0.000 2.130 39 Y HA -0.167 4.384 4.550 0.001 0.000 0.287 39 Y C 2.613 178.544 175.900 0.050 0.000 1.124 39 Y CA 1.845 59.975 58.100 0.050 0.000 1.118 39 Y CB -0.230 38.239 38.460 0.015 0.000 0.994 39 Y HN 0.057 nan 8.280 nan 0.000 0.497 40 K N -0.466 120.090 120.400 0.260 0.000 2.144 40 K HA -0.226 4.097 4.320 0.005 0.000 0.209 40 K C 1.846 178.479 176.600 0.055 0.000 1.047 40 K CA 1.954 58.326 56.287 0.141 0.000 0.927 40 K CB -0.454 32.141 32.500 0.159 0.000 0.716 40 K HN 0.259 nan 8.250 nan 0.000 0.454 41 V N 1.126 121.091 119.914 0.085 0.000 2.591 41 V HA -0.172 3.951 4.120 0.005 0.000 0.249 41 V C 2.044 178.155 176.094 0.028 0.000 1.053 41 V CA 1.056 63.397 62.300 0.068 0.000 1.068 41 V CB -0.283 31.603 31.823 0.105 0.000 0.689 41 V HN 0.273 nan 8.190 nan 0.000 0.462 42 L N 0.461 121.680 121.223 -0.006 0.000 2.083 42 L HA -0.126 4.217 4.340 0.005 0.000 0.209 42 L C 2.282 179.109 176.870 -0.072 0.000 1.083 42 L CA 1.972 56.791 54.840 -0.035 0.000 0.752 42 L CB -0.645 41.355 42.059 -0.098 0.000 0.899 42 L HN 0.132 nan 8.230 nan 0.000 0.433 43 K N -0.454 119.848 120.400 -0.163 0.000 2.432 43 K HA -0.058 4.265 4.320 0.005 0.000 0.196 43 K C 1.962 178.526 176.600 -0.060 0.000 1.038 43 K CA 0.857 57.060 56.287 -0.140 0.000 0.986 43 K CB -0.099 32.288 32.500 -0.189 0.000 0.782 43 K HN 0.598 nan 8.250 nan 0.000 0.485 44 Q N 0.434 120.213 119.800 -0.035 0.000 2.269 44 Q HA -0.052 4.291 4.340 0.005 0.000 0.201 44 Q C 2.064 178.034 176.000 -0.052 0.000 0.946 44 Q CA 1.090 56.879 55.803 -0.024 0.000 0.877 44 Q CB 0.303 29.043 28.738 0.004 0.000 0.963 44 Q HN 0.228 nan 8.270 nan 0.000 0.472 45 V N -3.605 116.273 119.914 -0.060 0.000 2.795 45 V HA 0.100 4.223 4.120 0.005 0.000 0.243 45 V C 0.687 176.547 176.094 -0.391 0.000 1.069 45 V CA 0.558 62.749 62.300 -0.182 0.000 1.089 45 V CB 0.135 31.894 31.823 -0.106 0.000 0.756 45 V HN 0.201 nan 8.190 nan 0.000 0.471 46 H N 0.953 119.996 119.070 -0.045 0.000 2.607 46 H HA 0.366 4.924 4.556 0.004 0.000 0.248 46 H C -2.423 172.866 175.328 -0.066 0.000 1.355 46 H CA -1.334 54.685 56.048 -0.048 0.000 1.524 46 H CB 1.712 31.446 29.762 -0.046 0.000 1.563 46 H HN 0.288 nan 8.280 nan 0.000 0.509 47 P HA -0.037 nan 4.420 nan 0.000 0.233 47 P C 0.563 177.859 177.300 -0.007 0.000 1.167 47 P CA 0.885 63.974 63.100 -0.017 0.000 0.770 47 P CB 0.537 32.224 31.700 -0.020 0.000 0.837 48 D N -1.139 119.273 120.400 0.021 0.000 2.525 48 D HA 0.116 4.758 4.640 0.005 0.000 0.229 48 D C -0.087 176.221 176.300 0.013 0.000 1.202 48 D CA 0.401 54.411 54.000 0.016 0.000 0.828 48 D CB 0.335 41.148 40.800 0.021 0.000 1.008 48 D HN 0.100 nan 8.370 nan 0.000 0.493 49 T N -0.460 114.096 114.554 0.003 0.000 2.863 49 T HA 0.587 4.940 4.350 0.005 0.000 0.285 49 T C 0.700 175.375 174.700 -0.042 0.000 1.009 49 T CA -0.759 61.327 62.100 -0.023 0.000 0.989 49 T CB 2.557 71.394 68.868 -0.052 0.000 1.004 49 T HN 0.018 nan 8.240 nan 0.000 0.455 50 G N 0.790 109.575 108.800 -0.026 0.000 2.630 50 G HA2 0.789 4.752 3.960 0.005 0.000 0.223 50 G HA3 0.789 4.752 3.960 0.005 0.000 0.223 50 G C -0.810 174.094 174.900 0.007 0.000 1.434 50 G CA -0.655 44.447 45.100 0.004 0.000 1.057 50 G HN 0.859 nan 8.290 nan 0.000 0.570 51 I N -0.469 120.126 120.570 0.042 0.000 2.748 51 I HA 0.229 4.402 4.170 0.005 0.000 0.283 51 I C -0.115 176.035 176.117 0.056 0.000 1.653 51 I CA -0.555 60.772 61.300 0.045 0.000 1.093 51 I CB 1.217 39.259 38.000 0.071 0.000 1.545 51 I HN 0.736 nan 8.210 nan 0.000 0.429 52 S N 3.839 119.560 115.700 0.035 0.000 2.614 52 S HA 0.302 4.775 4.470 0.005 0.000 0.265 52 S C 1.291 175.913 174.600 0.038 0.000 1.303 52 S CA 0.028 58.247 58.200 0.032 0.000 1.000 52 S CB 1.511 64.721 63.200 0.018 0.000 0.935 52 S HN 0.807 nan 8.310 nan 0.000 0.551 53 S N 1.349 117.068 115.700 0.032 0.000 2.370 53 S HA -0.181 4.292 4.470 0.005 0.000 0.226 53 S C 1.571 176.189 174.600 0.031 0.000 1.033 53 S CA 1.113 59.332 58.200 0.031 0.000 1.011 53 S CB -0.621 62.592 63.200 0.021 0.000 0.852 53 S HN 0.754 nan 8.310 nan 0.000 0.457 54 K N 1.608 122.023 120.400 0.024 0.000 2.057 54 K HA 0.083 4.406 4.320 0.005 0.000 0.207 54 K C 2.538 179.152 176.600 0.024 0.000 1.049 54 K CA 1.171 57.470 56.287 0.021 0.000 0.931 54 K CB -0.472 32.036 32.500 0.013 0.000 0.714 54 K HN 0.469 nan 8.250 nan 0.000 0.440 55 A N 0.910 123.744 122.820 0.023 0.000 1.897 55 A HA -0.160 4.163 4.320 0.005 0.000 0.215 55 A C 2.078 179.687 177.584 0.042 0.000 1.181 55 A CA 1.287 53.338 52.037 0.022 0.000 0.620 55 A CB -0.366 18.641 19.000 0.012 0.000 0.821 55 A HN 0.220 nan 8.150 nan 0.000 0.443 56 M N -0.171 119.463 119.600 0.056 0.000 2.108 56 M HA -0.087 4.396 4.480 0.005 0.000 0.261 56 M C 2.247 178.596 176.300 0.081 0.000 1.066 56 M CA 2.048 57.396 55.300 0.080 0.000 1.107 56 M CB -0.667 31.985 32.600 0.087 0.000 1.356 56 M HN 0.348 nan 8.290 nan 0.000 0.406 57 S N 0.107 115.845 115.700 0.063 0.000 2.348 57 S HA -0.114 4.358 4.470 0.005 0.000 0.221 57 S C 1.860 176.502 174.600 0.069 0.000 1.033 57 S CA 1.532 59.770 58.200 0.063 0.000 1.010 57 S CB -0.380 62.847 63.200 0.045 0.000 0.891 57 S HN 0.509 nan 8.310 nan 0.000 0.442 58 I N 2.076 122.680 120.570 0.056 0.000 2.074 58 I HA -0.253 3.920 4.170 0.005 0.000 0.238 58 I C 2.494 178.668 176.117 0.096 0.000 1.037 58 I CA 1.726 63.061 61.300 0.058 0.000 1.301 58 I CB -1.410 36.606 38.000 0.027 0.000 1.016 58 I HN 0.389 nan 8.210 nan 0.000 0.400 59 M N 0.140 119.798 119.600 0.097 0.000 2.143 59 M HA -0.269 4.214 4.480 0.005 0.000 0.258 59 M C 2.039 178.436 176.300 0.163 0.000 1.071 59 M CA 1.835 57.226 55.300 0.152 0.000 1.088 59 M CB -1.788 30.888 32.600 0.126 0.000 1.360 59 M HN 0.386 nan 8.290 nan 0.000 0.404 60 N N 0.143 118.919 118.700 0.126 0.000 2.142 60 N HA -0.083 4.660 4.740 0.005 0.000 0.186 60 N C 1.524 177.079 175.510 0.076 0.000 1.023 60 N CA 1.820 54.940 53.050 0.117 0.000 0.852 60 N CB -0.043 38.531 38.487 0.145 0.000 0.998 60 N HN 0.207 nan 8.380 nan 0.000 0.424 61 S N -0.396 115.360 115.700 0.092 0.000 2.382 61 S HA -0.074 4.399 4.470 0.005 0.000 0.228 61 S C 1.522 176.178 174.600 0.092 0.000 1.027 61 S CA 0.653 58.901 58.200 0.079 0.000 0.991 61 S CB -0.535 62.714 63.200 0.080 0.000 0.823 61 S HN 0.484 nan 8.310 nan 0.000 0.469 62 F N 2.710 122.643 119.950 -0.028 0.000 2.161 62 F HA -0.128 4.402 4.527 0.004 0.000 0.300 62 F C 1.962 177.713 175.800 -0.082 0.000 1.089 62 F CA 0.878 58.854 58.000 -0.041 0.000 1.282 62 F CB -0.518 38.463 39.000 -0.032 0.000 1.010 62 F HN -0.010 nan 8.300 nan 0.000 0.485 63 V N 0.842 120.542 119.914 -0.356 0.000 2.379 63 V HA -0.262 3.861 4.120 0.005 0.000 0.245 63 V C 2.253 178.094 176.094 -0.422 0.000 1.044 63 V CA 1.960 63.900 62.300 -0.600 0.000 1.036 63 V CB -0.850 30.408 31.823 -0.942 0.000 0.664 63 V HN 0.356 nan 8.190 nan 0.000 0.453 64 N N 0.598 119.150 118.700 -0.246 0.000 2.120 64 N HA -0.206 4.537 4.740 0.005 0.000 0.188 64 N C 1.713 177.219 175.510 -0.006 0.000 1.024 64 N CA 1.848 54.856 53.050 -0.070 0.000 0.852 64 N CB -0.371 38.113 38.487 -0.005 0.000 1.003 64 N HN 0.545 nan 8.380 nan 0.000 0.424 65 D N 1.055 121.436 120.400 -0.033 0.000 2.123 65 D HA -0.097 4.546 4.640 0.005 0.000 0.196 65 D C 1.826 178.113 176.300 -0.021 0.000 0.992 65 D CA 0.739 54.740 54.000 0.002 0.000 0.833 65 D CB 0.062 40.888 40.800 0.043 0.000 0.954 65 D HN -0.027 nan 8.370 nan 0.000 0.455 66 V N -0.116 119.720 119.914 -0.130 0.000 2.725 66 V HA -0.024 4.099 4.120 0.005 0.000 0.247 66 V C 2.025 178.068 176.094 -0.084 0.000 1.058 66 V CA 0.961 63.165 62.300 -0.159 0.000 1.080 66 V CB -0.602 30.994 31.823 -0.378 0.000 0.713 66 V HN 0.214 nan 8.190 nan 0.000 0.465 67 F N 1.647 121.478 119.950 -0.198 0.000 2.011 67 F HA -0.290 4.239 4.527 0.005 0.000 0.296 67 F C 2.441 178.196 175.800 -0.075 0.000 1.144 67 F CA 2.539 60.465 58.000 -0.123 0.000 1.185 67 F CB -0.168 38.782 39.000 -0.084 0.000 0.961 67 F HN 0.141 nan 8.300 nan 0.000 0.485 68 E N 0.032 120.468 120.200 0.393 0.000 2.065 68 E HA -0.293 4.060 4.350 0.005 0.000 0.201 68 E C 2.311 178.946 176.600 0.059 0.000 1.016 68 E CA 1.927 58.471 56.400 0.241 0.000 0.818 68 E CB -0.251 29.541 29.700 0.154 0.000 0.749 68 E HN 0.380 nan 8.360 nan 0.000 0.453 69 R N 0.115 120.628 120.500 0.022 0.000 2.103 69 R HA -0.180 4.162 4.340 0.005 0.000 0.242 69 R C 2.419 178.690 176.300 -0.050 0.000 1.142 69 R CA 1.379 57.473 56.100 -0.011 0.000 0.960 69 R CB -0.428 29.867 30.300 -0.009 0.000 0.858 69 R HN 0.289 nan 8.270 nan 0.000 0.439 70 I N 0.086 120.597 120.570 -0.098 0.000 2.193 70 I HA -0.184 3.989 4.170 0.005 0.000 0.240 70 I C 2.510 178.530 176.117 -0.162 0.000 1.084 70 I CA 1.081 62.299 61.300 -0.138 0.000 1.365 70 I CB -0.371 37.514 38.000 -0.192 0.000 1.064 70 I HN 0.148 nan 8.210 nan 0.000 0.410 71 A N 0.696 123.377 122.820 -0.230 0.000 2.067 71 A HA -0.061 4.262 4.320 0.005 0.000 0.219 71 A C 2.309 179.834 177.584 -0.099 0.000 1.158 71 A CA 1.617 53.524 52.037 -0.217 0.000 0.661 71 A CB -1.119 17.686 19.000 -0.324 0.000 0.801 71 A HN 0.492 nan 8.150 nan 0.000 0.452 72 G N -0.872 107.890 108.800 -0.065 0.000 2.408 72 G HA2 -0.098 3.865 3.960 0.005 0.000 0.215 72 G HA3 -0.098 3.865 3.960 0.005 0.000 0.215 72 G C 1.414 176.268 174.900 -0.076 0.000 1.156 72 G CA 0.655 45.725 45.100 -0.049 0.000 0.793 72 G HN 0.461 nan 8.290 nan 0.000 0.535 73 E N 0.804 120.959 120.200 -0.075 0.000 2.106 73 E HA -0.023 4.330 4.350 0.005 0.000 0.192 73 E C 2.871 179.406 176.600 -0.109 0.000 0.984 73 E CA 0.929 57.282 56.400 -0.079 0.000 0.806 73 E CB -0.170 29.497 29.700 -0.055 0.000 0.750 73 E HN 0.364 nan 8.360 nan 0.000 0.458 74 A N 0.872 123.630 122.820 -0.104 0.000 1.968 74 A HA -0.116 4.206 4.320 0.005 0.000 0.217 74 A C 2.343 179.872 177.584 -0.092 0.000 1.169 74 A CA 1.573 53.549 52.037 -0.101 0.000 0.638 74 A CB -0.417 18.519 19.000 -0.105 0.000 0.812 74 A HN 0.234 nan 8.150 nan 0.000 0.446 75 S N -0.213 115.440 115.700 -0.078 0.000 2.353 75 S HA -0.233 4.240 4.470 0.005 0.000 0.222 75 S C 2.192 176.765 174.600 -0.044 0.000 1.035 75 S CA 1.769 59.956 58.200 -0.021 0.000 1.025 75 S CB -0.332 62.843 63.200 -0.041 0.000 0.902 75 S HN 0.605 nan 8.310 nan 0.000 0.440 76 R N 0.147 120.504 120.500 -0.239 0.000 2.115 76 R HA 0.108 4.451 4.340 0.005 0.000 0.230 76 R C 2.415 178.184 176.300 -0.886 0.000 1.111 76 R CA 1.197 56.957 56.100 -0.566 0.000 0.976 76 R CB -0.365 29.604 30.300 -0.552 0.000 0.870 76 R HN 0.424 nan 8.270 nan 0.000 0.445 77 L N -0.038 120.899 121.223 -0.476 0.000 2.027 77 L HA -0.132 4.210 4.340 0.005 0.000 0.206 77 L C 2.338 179.112 176.870 -0.159 0.000 1.074 77 L CA 1.429 56.083 54.840 -0.310 0.000 0.745 77 L CB -0.536 41.446 42.059 -0.128 0.000 0.898 77 L HN 0.255 nan 8.230 nan 0.000 0.433 78 A N -0.769 121.987 122.820 -0.107 0.000 1.873 78 A HA -0.295 4.028 4.320 0.005 0.000 0.218 78 A C 2.039 179.582 177.584 -0.068 0.000 1.193 78 A CA 1.772 53.763 52.037 -0.078 0.000 0.629 78 A CB -1.148 17.795 19.000 -0.095 0.000 0.826 78 A HN 0.549 nan 8.150 nan 0.000 0.447 79 H N -1.697 117.299 119.070 -0.125 0.000 2.321 79 H HA -0.224 4.335 4.556 0.005 0.000 0.295 79 H C 2.074 177.451 175.328 0.081 0.000 1.102 79 H CA 2.287 58.306 56.048 -0.049 0.000 1.266 79 H CB -0.454 29.262 29.762 -0.077 0.000 1.363 79 H HN 0.786 nan 8.280 nan 0.000 0.492 80 Y N 0.735 121.107 120.300 0.119 0.000 2.256 80 Y HA -0.153 4.400 4.550 0.005 0.000 0.288 80 Y C 1.846 177.765 175.900 0.032 0.000 1.155 80 Y CA 0.260 58.396 58.100 0.060 0.000 1.203 80 Y CB 0.032 38.516 38.460 0.041 0.000 0.980 80 Y HN 0.210 nan 8.280 nan 0.000 0.530 81 N N 0.493 119.292 118.700 0.164 0.000 2.314 81 N HA 0.015 4.758 4.740 0.005 0.000 0.200 81 N C -0.372 175.161 175.510 0.038 0.000 1.135 81 N CA 0.278 53.378 53.050 0.083 0.000 0.835 81 N CB 0.218 38.737 38.487 0.053 0.000 0.989 81 N HN 0.136 nan 8.380 nan 0.000 0.478 82 K N 0.694 121.115 120.400 0.035 0.000 3.278 82 K HA -0.194 4.129 4.320 0.005 0.000 0.270 82 K C -0.641 175.933 176.600 -0.043 0.000 0.955 82 K CA 0.630 56.913 56.287 -0.007 0.000 0.723 82 K CB -0.928 31.576 32.500 0.007 0.000 1.382 82 K HN 0.144 nan 8.250 nan 0.000 0.461 83 R N 0.037 120.490 120.500 -0.078 0.000 2.494 83 R HA 0.270 4.613 4.340 0.005 0.000 0.305 83 R C 0.776 176.987 176.300 -0.149 0.000 0.959 83 R CA -0.258 55.790 56.100 -0.087 0.000 0.864 83 R CB 1.714 31.977 30.300 -0.063 0.000 1.159 83 R HN 0.315 nan 8.270 nan 0.000 0.446 84 S N -0.529 115.102 115.700 -0.115 0.000 2.556 84 S HA 0.095 4.568 4.470 0.005 0.000 0.216 84 S C 0.260 174.807 174.600 -0.089 0.000 0.970 84 S CA -0.177 57.948 58.200 -0.125 0.000 0.912 84 S CB 0.331 63.480 63.200 -0.085 0.000 0.790 84 S HN 0.453 nan 8.310 nan 0.000 0.504 85 T N 2.384 116.893 114.554 -0.074 0.000 2.840 85 T HA 0.502 4.855 4.350 0.005 0.000 0.287 85 T C -0.534 174.136 174.700 -0.050 0.000 0.991 85 T CA -0.445 61.624 62.100 -0.051 0.000 0.964 85 T CB 1.358 70.205 68.868 -0.036 0.000 0.954 85 T HN 0.211 nan 8.240 nan 0.000 0.438 86 I N 4.368 124.910 120.570 -0.046 0.000 2.308 86 I HA 0.240 4.413 4.170 0.005 0.000 0.293 86 I C 1.249 177.339 176.117 -0.045 0.000 1.078 86 I CA -0.121 61.150 61.300 -0.049 0.000 1.292 86 I CB 0.522 38.491 38.000 -0.053 0.000 1.423 86 I HN 0.707 nan 8.210 nan 0.000 0.493 87 T N 0.893 115.422 114.554 -0.042 0.000 2.922 87 T HA 0.197 4.549 4.350 0.005 0.000 0.281 87 T C 1.358 176.032 174.700 -0.043 0.000 1.005 87 T CA -0.114 61.964 62.100 -0.036 0.000 0.982 87 T CB 1.545 70.399 68.868 -0.023 0.000 1.158 87 T HN 0.539 nan 8.240 nan 0.000 0.566 88 S N -0.130 115.547 115.700 -0.038 0.000 2.440 88 S HA -0.221 4.252 4.470 0.005 0.000 0.240 88 S C 1.972 176.551 174.600 -0.037 0.000 1.014 88 S CA 1.248 59.423 58.200 -0.041 0.000 0.980 88 S CB -0.680 62.504 63.200 -0.027 0.000 0.775 88 S HN 0.790 nan 8.310 nan 0.000 0.499 89 R N 0.470 120.953 120.500 -0.029 0.000 2.161 89 R HA 0.103 4.446 4.340 0.005 0.000 0.213 89 R C 2.004 178.286 176.300 -0.030 0.000 1.055 89 R CA 0.892 56.977 56.100 -0.024 0.000 0.996 89 R CB -0.039 30.252 30.300 -0.016 0.000 0.901 89 R HN 0.350 nan 8.270 nan 0.000 0.456 90 E N 0.576 120.752 120.200 -0.039 0.000 2.047 90 E HA -0.132 4.220 4.350 0.005 0.000 0.191 90 E C 1.754 178.319 176.600 -0.059 0.000 0.987 90 E CA 0.946 57.318 56.400 -0.048 0.000 0.799 90 E CB -0.053 29.614 29.700 -0.055 0.000 0.752 90 E HN 0.209 nan 8.360 nan 0.000 0.449 91 I N 0.926 121.454 120.570 -0.070 0.000 2.179 91 I HA -0.272 3.901 4.170 0.005 0.000 0.242 91 I C 2.422 178.500 176.117 -0.065 0.000 1.088 91 I CA 1.418 62.667 61.300 -0.086 0.000 1.357 91 I CB -1.201 36.737 38.000 -0.103 0.000 1.051 91 I HN 0.276 nan 8.210 nan 0.000 0.409 92 Q N 0.390 120.161 119.800 -0.048 0.000 2.061 92 Q HA -0.218 4.124 4.340 0.005 0.000 0.204 92 Q C 2.215 178.199 176.000 -0.027 0.000 0.984 92 Q CA 2.632 58.415 55.803 -0.034 0.000 0.846 92 Q CB 0.020 28.744 28.738 -0.024 0.000 0.902 92 Q HN 0.420 nan 8.270 nan 0.000 0.421 93 T N 0.467 115.006 114.554 -0.024 0.000 2.737 93 T HA -0.112 4.241 4.350 0.005 0.000 0.265 93 T C 1.741 176.430 174.700 -0.018 0.000 1.038 93 T CA 1.196 63.287 62.100 -0.014 0.000 1.144 93 T CB -0.426 68.438 68.868 -0.007 0.000 0.866 93 T HN 0.493 nan 8.240 nan 0.000 0.434 94 A N 1.081 123.880 122.820 -0.034 0.000 1.915 94 A HA -0.164 4.159 4.320 0.005 0.000 0.220 94 A C 2.537 180.100 177.584 -0.036 0.000 1.198 94 A CA 2.085 54.096 52.037 -0.043 0.000 0.647 94 A CB -1.238 17.720 19.000 -0.070 0.000 0.825 94 A HN 0.392 nan 8.150 nan 0.000 0.456 95 V N -0.455 119.435 119.914 -0.039 0.000 2.343 95 V HA -0.261 3.862 4.120 0.005 0.000 0.247 95 V C 2.580 178.667 176.094 -0.011 0.000 1.051 95 V CA 2.277 64.559 62.300 -0.031 0.000 1.036 95 V CB -0.813 30.991 31.823 -0.032 0.000 0.654 95 V HN 0.529 nan 8.190 nan 0.000 0.451 96 R N -0.666 119.830 120.500 -0.007 0.000 2.189 96 R HA 0.039 4.382 4.340 0.005 0.000 0.218 96 R C 2.200 178.505 176.300 0.007 0.000 1.074 96 R CA 0.903 57.006 56.100 0.003 0.000 0.991 96 R CB -0.210 30.092 30.300 0.004 0.000 0.883 96 R HN 0.444 nan 8.270 nan 0.000 0.457 97 L N -0.181 121.045 121.223 0.005 0.000 2.131 97 L HA -0.120 4.223 4.340 0.005 0.000 0.206 97 L C 2.107 178.983 176.870 0.010 0.000 1.087 97 L CA 0.633 55.480 54.840 0.012 0.000 0.767 97 L CB -0.140 41.929 42.059 0.016 0.000 0.917 97 L HN 0.156 nan 8.230 nan 0.000 0.441 98 L N -0.794 120.431 121.223 0.002 0.000 2.084 98 L HA 0.082 4.425 4.340 0.005 0.000 0.202 98 L C 0.931 177.809 176.870 0.012 0.000 1.074 98 L CA 1.030 55.872 54.840 0.004 0.000 0.757 98 L CB 0.134 42.186 42.059 -0.010 0.000 0.918 98 L HN -0.049 nan 8.230 nan 0.000 0.444 99 L N 0.925 122.155 121.223 0.012 0.000 2.436 99 L HA 0.258 4.601 4.340 0.005 0.000 0.265 99 L C -1.866 175.019 176.870 0.025 0.000 1.168 99 L CA -1.866 52.988 54.840 0.023 0.000 0.815 99 L CB -0.014 42.060 42.059 0.025 0.000 1.109 99 L HN 0.104 nan 8.230 nan 0.000 0.462 100 P HA 0.165 nan 4.420 nan 0.000 0.282 100 P C 0.595 177.913 177.300 0.031 0.000 1.287 100 P CA -0.413 62.702 63.100 0.025 0.000 0.792 100 P CB 0.467 32.180 31.700 0.022 0.000 1.163 101 G N 0.569 109.387 108.800 0.029 0.000 2.875 101 G HA2 -0.331 3.632 3.960 0.005 0.000 0.227 101 G HA3 -0.331 3.632 3.960 0.005 0.000 0.227 101 G C 1.270 176.207 174.900 0.061 0.000 1.259 101 G CA 0.979 46.102 45.100 0.038 0.000 0.780 101 G HN 0.559 nan 8.290 nan 0.000 0.685 102 E N 0.273 120.515 120.200 0.070 0.000 2.110 102 E HA -0.015 4.338 4.350 0.005 0.000 0.193 102 E C 2.829 179.526 176.600 0.163 0.000 0.988 102 E CA 0.463 56.943 56.400 0.133 0.000 0.804 102 E CB -0.285 29.455 29.700 0.067 0.000 0.745 102 E HN 0.483 nan 8.360 nan 0.000 0.458 103 L N 0.361 121.624 121.223 0.066 0.000 2.017 103 L HA -0.164 4.179 4.340 0.005 0.000 0.208 103 L C 2.580 179.504 176.870 0.090 0.000 1.073 103 L CA 1.196 56.072 54.840 0.058 0.000 0.745 103 L CB -0.725 41.356 42.059 0.037 0.000 0.894 103 L HN 0.074 nan 8.230 nan 0.000 0.432 104 A N 0.124 122.986 122.820 0.070 0.000 1.908 104 A HA -0.246 4.076 4.320 0.005 0.000 0.218 104 A C 2.345 179.967 177.584 0.064 0.000 1.181 104 A CA 1.795 53.863 52.037 0.052 0.000 0.627 104 A CB -0.404 18.618 19.000 0.036 0.000 0.818 104 A HN 0.310 nan 8.150 nan 0.000 0.445 105 K N -1.238 119.219 120.400 0.095 0.000 2.032 105 K HA -0.174 4.149 4.320 0.005 0.000 0.209 105 K C 2.001 178.614 176.600 0.022 0.000 1.048 105 K CA 1.759 58.080 56.287 0.056 0.000 0.927 105 K CB -0.353 32.190 32.500 0.073 0.000 0.712 105 K HN 0.717 nan 8.250 nan 0.000 0.441 106 H N -0.798 118.275 119.070 0.006 0.000 2.448 106 H HA 0.061 4.620 4.556 0.005 0.000 0.292 106 H C 2.089 177.419 175.328 0.005 0.000 1.035 106 H CA 0.763 56.815 56.048 0.007 0.000 1.349 106 H CB 0.225 29.993 29.762 0.011 0.000 1.425 106 H HN 0.235 nan 8.280 nan 0.000 0.539 107 A N 1.036 123.931 122.820 0.126 0.000 1.877 107 A HA -0.116 4.207 4.320 0.005 0.000 0.216 107 A C 2.721 180.321 177.584 0.026 0.000 1.186 107 A CA 1.288 53.361 52.037 0.060 0.000 0.620 107 A CB -0.936 18.087 19.000 0.039 0.000 0.822 107 A HN 0.158 nan 8.150 nan 0.000 0.443 108 V N 0.028 119.953 119.914 0.018 0.000 2.252 108 V HA -0.292 3.830 4.120 0.005 0.000 0.249 108 V C 2.916 179.007 176.094 -0.006 0.000 1.056 108 V CA 2.597 64.897 62.300 -0.001 0.000 1.022 108 V CB -0.888 30.932 31.823 -0.004 0.000 0.641 108 V HN 0.750 nan 8.190 nan 0.000 0.445 109 S N -0.678 115.013 115.700 -0.014 0.000 2.380 109 S HA -0.287 4.186 4.470 0.005 0.000 0.229 109 S C 1.946 176.545 174.600 -0.003 0.000 1.043 109 S CA 2.147 60.333 58.200 -0.025 0.000 1.038 109 S CB -0.344 62.815 63.200 -0.068 0.000 0.872 109 S HN 0.700 nan 8.310 nan 0.000 0.456 110 E N 0.187 120.396 120.200 0.015 0.000 2.112 110 E HA 0.010 4.363 4.350 0.005 0.000 0.190 110 E C 2.348 178.954 176.600 0.009 0.000 0.979 110 E CA 0.918 57.330 56.400 0.020 0.000 0.814 110 E CB -0.887 28.833 29.700 0.033 0.000 0.762 110 E HN 0.671 nan 8.360 nan 0.000 0.460 111 G N 1.117 109.917 108.800 0.001 0.000 2.421 111 G HA2 -0.237 3.726 3.960 0.005 0.000 0.216 111 G HA3 -0.237 3.726 3.960 0.005 0.000 0.216 111 G C 1.682 176.578 174.900 -0.006 0.000 1.171 111 G CA 1.382 46.476 45.100 -0.011 0.000 0.775 111 G HN 0.206 nan 8.290 nan 0.000 0.543 112 T N 0.403 114.955 114.554 -0.003 0.000 2.821 112 T HA -0.064 4.289 4.350 0.005 0.000 0.267 112 T C 2.186 176.892 174.700 0.010 0.000 1.046 112 T CA 1.442 63.543 62.100 0.002 0.000 1.139 112 T CB -0.115 68.751 68.868 -0.003 0.000 0.871 112 T HN 0.405 nan 8.240 nan 0.000 0.454 113 K N 1.214 121.620 120.400 0.010 0.000 2.032 113 K HA -0.091 4.232 4.320 0.005 0.000 0.209 113 K C 2.448 179.065 176.600 0.029 0.000 1.048 113 K CA 1.421 57.718 56.287 0.017 0.000 0.927 113 K CB -0.302 32.207 32.500 0.016 0.000 0.712 113 K HN 0.301 nan 8.250 nan 0.000 0.441 114 A N 0.477 123.312 122.820 0.026 0.000 1.897 114 A HA -0.038 4.285 4.320 0.005 0.000 0.215 114 A C 2.217 179.839 177.584 0.063 0.000 1.181 114 A CA 1.189 53.249 52.037 0.038 0.000 0.620 114 A CB -0.431 18.578 19.000 0.014 0.000 0.821 114 A HN 0.171 nan 8.150 nan 0.000 0.443 115 V N -0.177 119.763 119.914 0.043 0.000 2.407 115 V HA -0.212 3.910 4.120 0.005 0.000 0.248 115 V C 2.739 178.899 176.094 0.110 0.000 1.055 115 V CA 2.441 64.783 62.300 0.070 0.000 1.049 115 V CB -1.117 30.723 31.823 0.029 0.000 0.662 115 V HN 0.596 nan 8.190 nan 0.000 0.455 116 T N -0.504 114.091 114.554 0.067 0.000 2.622 116 T HA -0.266 4.087 4.350 0.005 0.000 0.266 116 T C 1.996 176.735 174.700 0.064 0.000 1.047 116 T CA 1.893 64.025 62.100 0.055 0.000 1.159 116 T CB -0.254 68.633 68.868 0.032 0.000 0.863 116 T HN 0.389 nan 8.240 nan 0.000 0.422 117 K N -0.364 120.078 120.400 0.070 0.000 2.152 117 K HA -0.171 4.151 4.320 0.005 0.000 0.206 117 K C 2.182 178.836 176.600 0.090 0.000 1.048 117 K CA 1.397 57.724 56.287 0.067 0.000 0.933 117 K CB -0.238 32.302 32.500 0.067 0.000 0.721 117 K HN 0.479 nan 8.250 nan 0.000 0.447 118 Y N 1.209 121.511 120.300 0.003 0.000 2.286 118 Y HA -0.171 4.382 4.550 0.005 0.000 0.293 118 Y C 2.384 178.285 175.900 0.002 0.000 1.124 118 Y CA 2.030 60.132 58.100 0.003 0.000 1.178 118 Y CB -0.364 38.097 38.460 0.003 0.000 1.010 118 Y HN 0.196 nan 8.280 nan 0.000 0.536 119 T N -2.179 112.404 114.554 0.049 0.000 2.777 119 T HA -0.142 4.211 4.350 0.005 0.000 0.266 119 T C 1.686 176.325 174.700 -0.101 0.000 1.040 119 T CA 1.270 63.351 62.100 -0.032 0.000 1.141 119 T CB -1.011 67.890 68.868 0.055 0.000 0.868 119 T HN 0.368 nan 8.240 nan 0.000 0.444 120 S N 1.119 116.783 115.700 -0.059 0.000 2.743 120 S HA 0.620 5.093 4.470 0.005 0.000 0.230 120 S C 0.717 175.270 174.600 -0.078 0.000 0.950 120 S CA -0.356 57.809 58.200 -0.057 0.000 0.976 120 S CB -0.260 62.924 63.200 -0.026 0.000 0.779 120 S HN 0.725 nan 8.310 nan 0.000 0.487 121 A N 1.249 123.987 122.820 -0.136 0.000 2.880 121 A HA 0.769 5.092 4.320 0.005 0.000 0.328 121 A C 0.053 177.537 177.584 -0.166 0.000 1.440 121 A CA -0.556 51.400 52.037 -0.134 0.000 1.068 121 A CB 0.014 18.936 19.000 -0.130 0.000 1.163 121 A HN 0.441 nan 8.150 nan 0.000 0.510 122 K N 0.000 120.334 120.400 -0.110 0.000 2.780 122 K HA 0.000 4.323 4.320 0.005 0.000 0.191 122 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 122 K CB 0.000 32.432 32.500 -0.114 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543