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 2ahm_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLGSSKMSDV KCTSVVLLSV LQQLRVESSS KLWAQCVQLH NDILLAKDTT DATA SEQUENCE EAFEKMVSLL SVLLSMQGAV DINRLCE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.289 177.300 -0.018 0.000 0.000 2 P CA 0.000 63.092 63.100 -0.013 0.000 0.000 2 P CB 0.000 31.693 31.700 -0.011 0.000 0.000 3 L N -1.043 120.167 121.223 -0.022 0.000 2.416 3 L HA 0.519 4.859 4.340 -0.000 0.000 0.216 3 L C 1.191 178.042 176.870 -0.032 0.000 1.098 3 L CA 1.042 55.863 54.840 -0.031 0.000 0.840 3 L CB -0.096 41.941 42.059 -0.036 0.000 0.981 3 L HN 0.310 nan 8.230 nan 0.000 0.462 4 G N -0.491 108.295 108.800 -0.023 0.000 2.278 4 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.265 4 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.265 4 G C -0.486 174.406 174.900 -0.013 0.000 1.329 4 G CA -0.260 44.828 45.100 -0.019 0.000 1.017 4 G HN 0.151 nan 8.290 nan 0.000 0.472 5 S N -0.557 115.138 115.700 -0.007 0.000 2.611 5 S HA 0.395 4.865 4.470 -0.000 0.000 0.252 5 S C 1.842 176.442 174.600 0.001 0.000 1.369 5 S CA 1.250 59.451 58.200 0.001 0.000 0.975 5 S CB 1.152 64.358 63.200 0.011 0.000 0.937 5 S HN 2.083 nan 8.310 nan 0.000 0.584 6 S N 0.455 116.160 115.700 0.008 0.000 2.368 6 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 6 S C 1.863 176.473 174.600 0.016 0.000 1.029 6 S CA 1.562 59.768 58.200 0.010 0.000 0.988 6 S CB -0.687 62.522 63.200 0.015 0.000 0.838 6 S HN 0.764 nan 8.310 nan 0.000 0.462 7 K N 0.997 121.417 120.400 0.033 0.000 2.057 7 K HA 0.051 4.371 4.320 -0.000 0.000 0.206 7 K C 2.050 178.656 176.600 0.011 0.000 1.050 7 K CA 1.601 57.925 56.287 0.061 0.000 0.935 7 K CB -0.646 31.921 32.500 0.113 0.000 0.715 7 K HN 0.391 nan 8.250 nan 0.000 0.439 8 M N 0.171 119.763 119.600 -0.013 0.000 2.117 8 M HA -0.048 4.432 4.480 -0.000 0.000 0.262 8 M C 1.864 178.116 176.300 -0.080 0.000 1.065 8 M CA 1.620 56.879 55.300 -0.068 0.000 1.114 8 M CB -0.491 32.079 32.600 -0.049 0.000 1.361 8 M HN 0.124 nan 8.290 nan 0.000 0.408 9 S N 0.667 116.340 115.700 -0.046 0.000 2.368 9 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 9 S C 1.559 176.131 174.600 -0.048 0.000 1.030 9 S CA 1.550 59.724 58.200 -0.044 0.000 0.999 9 S CB -0.630 62.556 63.200 -0.023 0.000 0.844 9 S HN 0.534 nan 8.310 nan 0.000 0.459 10 D N 1.036 121.415 120.400 -0.034 0.000 2.117 10 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 10 D C 2.060 178.322 176.300 -0.063 0.000 0.987 10 D CA 0.809 54.794 54.000 -0.025 0.000 0.829 10 D CB -0.568 40.239 40.800 0.012 0.000 0.961 10 D HN 0.214 nan 8.370 nan 0.000 0.460 11 V N 1.135 120.968 119.914 -0.134 0.000 2.295 11 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 11 V C 2.323 178.302 176.094 -0.191 0.000 1.049 11 V CA 1.586 63.736 62.300 -0.250 0.000 1.024 11 V CB -0.387 31.120 31.823 -0.527 0.000 0.648 11 V HN 0.181 nan 8.190 nan 0.000 0.447 12 K N -0.710 119.590 120.400 -0.167 0.000 2.057 12 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 12 K C 2.302 178.839 176.600 -0.106 0.000 1.049 12 K CA 1.759 57.956 56.287 -0.150 0.000 0.931 12 K CB -0.619 31.802 32.500 -0.131 0.000 0.714 12 K HN 0.545 nan 8.250 nan 0.000 0.440 13 C N 1.073 120.332 119.300 -0.069 0.000 2.440 13 C HA -0.086 4.374 4.460 -0.000 0.000 0.278 13 C C 2.643 177.623 174.990 -0.016 0.000 1.295 13 C CA 1.204 60.203 59.018 -0.031 0.000 1.738 13 C CB -0.908 26.821 27.740 -0.019 0.000 1.987 13 C HN 0.465 nan 8.230 nan 0.000 0.492 14 T N 0.547 115.085 114.554 -0.027 0.000 2.788 14 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 14 T C 2.000 176.702 174.700 0.004 0.000 1.044 14 T CA 1.964 64.060 62.100 -0.007 0.000 1.139 14 T CB -0.462 68.399 68.868 -0.011 0.000 0.867 14 T HN 0.818 nan 8.240 nan 0.000 0.454 15 S N 1.097 116.781 115.700 -0.026 0.000 2.402 15 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 15 S C 2.129 176.802 174.600 0.121 0.000 1.021 15 S CA 0.841 59.044 58.200 0.005 0.000 0.974 15 S CB -0.740 62.404 63.200 -0.094 0.000 0.800 15 S HN 0.304 nan 8.310 nan 0.000 0.484 16 V N 1.516 121.487 119.914 0.096 0.000 2.307 16 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 16 V C 2.697 178.864 176.094 0.121 0.000 1.045 16 V CA 1.587 63.997 62.300 0.184 0.000 1.024 16 V CB -0.730 31.164 31.823 0.118 0.000 0.651 16 V HN 0.471 nan 8.190 nan 0.000 0.449 17 V N -0.145 119.814 119.914 0.075 0.000 2.343 17 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 17 V C 2.384 178.517 176.094 0.066 0.000 1.051 17 V CA 1.901 64.236 62.300 0.059 0.000 1.036 17 V CB -0.576 31.272 31.823 0.041 0.000 0.654 17 V HN 0.508 nan 8.190 nan 0.000 0.451 18 L N -0.259 121.006 121.223 0.070 0.000 1.989 18 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 18 L C 2.208 179.130 176.870 0.086 0.000 1.071 18 L CA 1.896 56.779 54.840 0.071 0.000 0.749 18 L CB -0.799 41.298 42.059 0.063 0.000 0.890 18 L HN 0.196 nan 8.230 nan 0.000 0.431 19 L N -1.155 120.127 121.223 0.098 0.000 2.083 19 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 19 L C 2.385 179.337 176.870 0.136 0.000 1.083 19 L CA 1.857 56.742 54.840 0.075 0.000 0.752 19 L CB -0.412 41.594 42.059 -0.087 0.000 0.899 19 L HN 0.395 nan 8.230 nan 0.000 0.433 20 S N -0.787 114.972 115.700 0.098 0.000 2.383 20 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 20 S C 1.928 176.572 174.600 0.074 0.000 1.026 20 S CA 1.108 59.360 58.200 0.085 0.000 0.981 20 S CB -0.116 63.120 63.200 0.060 0.000 0.818 20 S HN 0.285 nan 8.310 nan 0.000 0.472 21 V N 1.895 121.852 119.914 0.071 0.000 2.358 21 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 21 V C 2.245 178.379 176.094 0.067 0.000 1.047 21 V CA 1.176 63.510 62.300 0.056 0.000 1.035 21 V CB -0.611 31.242 31.823 0.051 0.000 0.658 21 V HN 0.333 nan 8.190 nan 0.000 0.452 22 L N 0.026 121.315 121.223 0.111 0.000 2.012 22 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 22 L C 2.545 179.481 176.870 0.110 0.000 1.073 22 L CA 2.169 57.098 54.840 0.148 0.000 0.748 22 L CB -1.385 40.826 42.059 0.252 0.000 0.891 22 L HN 0.508 nan 8.230 nan 0.000 0.431 23 Q N -0.892 118.974 119.800 0.110 0.000 2.084 23 Q HA -0.283 4.057 4.340 -0.000 0.000 0.202 23 Q C 2.142 178.089 176.000 -0.088 0.000 0.978 23 Q CA 1.711 57.455 55.803 -0.099 0.000 0.844 23 Q CB -0.067 28.635 28.738 -0.060 0.000 0.898 23 Q HN 0.402 nan 8.270 nan 0.000 0.426 24 Q N -0.024 119.763 119.800 -0.023 0.000 2.291 24 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 24 Q C 0.834 176.819 176.000 -0.026 0.000 0.976 24 Q CA 0.974 56.764 55.803 -0.023 0.000 0.875 24 Q CB 0.070 28.809 28.738 0.001 0.000 0.927 24 Q HN 0.391 nan 8.270 nan 0.000 0.450 25 L N 0.473 121.684 121.223 -0.019 0.000 2.685 25 L HA 0.285 4.625 4.340 -0.000 0.000 0.233 25 L C -0.206 176.641 176.870 -0.038 0.000 1.173 25 L CA 0.408 55.239 54.840 -0.015 0.000 0.961 25 L CB -0.227 41.839 42.059 0.011 0.000 1.217 25 L HN 0.157 nan 8.230 nan 0.000 0.478 26 R N -1.542 118.910 120.500 -0.079 0.000 3.264 26 R HA -0.160 4.180 4.340 -0.000 0.000 0.251 26 R C 1.198 177.429 176.300 -0.115 0.000 0.971 26 R CA 0.644 56.672 56.100 -0.119 0.000 0.658 26 R CB -2.124 28.124 30.300 -0.086 0.000 1.095 26 R HN 0.339 nan 8.270 nan 0.000 0.443 27 V N -3.578 116.264 119.914 -0.119 0.000 3.406 27 V HA -0.024 4.096 4.120 -0.000 0.000 0.263 27 V C 1.754 177.778 176.094 -0.116 0.000 1.172 27 V CA 1.069 63.348 62.300 -0.035 0.000 1.140 27 V CB 0.122 32.017 31.823 0.118 0.000 0.784 27 V HN 0.352 nan 8.190 nan 0.000 0.467 28 E N 1.232 121.169 120.200 -0.438 0.000 2.209 28 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 28 E C 2.271 178.704 176.600 -0.278 0.000 0.993 28 E CA 1.424 57.408 56.400 -0.694 0.000 0.819 28 E CB -0.208 28.954 29.700 -0.897 0.000 0.745 28 E HN 0.708 nan 8.360 nan 0.000 0.477 29 S N 0.901 116.498 115.700 -0.172 0.000 2.377 29 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 29 S C 1.346 175.929 174.600 -0.027 0.000 1.042 29 S CA 1.283 59.431 58.200 -0.086 0.000 1.086 29 S CB -0.232 62.932 63.200 -0.060 0.000 0.995 29 S HN 0.187 nan 8.310 nan 0.000 0.428 30 S N 1.154 116.861 115.700 0.011 0.000 2.519 30 S HA 0.198 4.668 4.470 -0.000 0.000 0.320 30 S C 1.054 175.720 174.600 0.110 0.000 1.179 30 S CA -0.060 58.173 58.200 0.054 0.000 1.173 30 S CB -0.092 63.148 63.200 0.065 0.000 1.224 30 S HN 0.495 nan 8.310 nan 0.000 0.542 31 S N 4.862 120.617 115.700 0.091 0.000 2.399 31 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 31 S C 1.770 176.454 174.600 0.141 0.000 1.022 31 S CA 1.297 59.580 58.200 0.138 0.000 0.983 31 S CB -0.105 63.147 63.200 0.087 0.000 0.803 31 S HN 0.716 nan 8.310 nan 0.000 0.480 32 K N 1.799 122.255 120.400 0.093 0.000 1.984 32 K HA 0.029 4.349 4.320 -0.000 0.000 0.209 32 K C 1.938 178.583 176.600 0.075 0.000 1.046 32 K CA 0.722 57.049 56.287 0.067 0.000 0.934 32 K CB -1.028 31.499 32.500 0.046 0.000 0.717 32 K HN 0.186 nan 8.250 nan 0.000 0.438 33 L N 0.650 121.929 121.223 0.093 0.000 2.042 33 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 33 L C 2.062 179.012 176.870 0.133 0.000 1.076 33 L CA 1.644 56.541 54.840 0.095 0.000 0.749 33 L CB -0.538 41.583 42.059 0.102 0.000 0.893 33 L HN 0.473 nan 8.230 nan 0.000 0.432 34 W N 0.193 121.489 121.300 -0.007 0.000 2.342 34 W HA -0.263 4.397 4.660 -0.000 0.000 0.297 34 W C 2.130 178.642 176.519 -0.012 0.000 1.213 34 W CA 1.642 58.980 57.345 -0.013 0.000 1.251 34 W CB -0.100 29.349 29.460 -0.017 0.000 1.136 34 W HN 0.388 nan 8.180 nan 0.000 0.526 35 A N 0.823 123.615 122.820 -0.048 0.000 1.902 35 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 35 A C 1.878 179.356 177.584 -0.176 0.000 1.181 35 A CA 1.944 53.895 52.037 -0.142 0.000 0.623 35 A CB -0.999 17.989 19.000 -0.020 0.000 0.818 35 A HN 0.536 nan 8.150 nan 0.000 0.443 36 Q N -1.057 118.680 119.800 -0.105 0.000 2.167 36 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 36 Q C 2.272 178.189 176.000 -0.138 0.000 0.970 36 Q CA 1.497 57.246 55.803 -0.090 0.000 0.855 36 Q CB -0.474 28.242 28.738 -0.038 0.000 0.911 36 Q HN 0.763 nan 8.270 nan 0.000 0.438 37 C N -0.282 118.891 119.300 -0.212 0.000 2.453 37 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 37 C C 2.678 177.458 174.990 -0.350 0.000 1.262 37 C CA 0.348 59.209 59.018 -0.262 0.000 1.718 37 C CB -0.765 26.782 27.740 -0.322 0.000 2.031 37 C HN 0.338 nan 8.230 nan 0.000 0.480 38 V N 0.716 120.283 119.914 -0.579 0.000 2.332 38 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 38 V C 2.568 178.554 176.094 -0.180 0.000 1.055 38 V CA 2.324 64.337 62.300 -0.479 0.000 1.038 38 V CB -0.809 30.684 31.823 -0.550 0.000 0.651 38 V HN 0.521 nan 8.190 nan 0.000 0.450 39 Q N -0.517 119.187 119.800 -0.160 0.000 2.084 39 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 39 Q C 1.993 177.960 176.000 -0.055 0.000 0.978 39 Q CA 1.776 57.529 55.803 -0.083 0.000 0.844 39 Q CB -0.429 28.264 28.738 -0.075 0.000 0.898 39 Q HN 0.404 nan 8.270 nan 0.000 0.426 40 L N 0.431 121.619 121.223 -0.060 0.000 2.017 40 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 40 L C 2.496 179.351 176.870 -0.025 0.000 1.073 40 L CA 2.211 57.027 54.840 -0.040 0.000 0.745 40 L CB -1.721 40.317 42.059 -0.036 0.000 0.894 40 L HN 0.553 nan 8.230 nan 0.000 0.432 41 H N -0.049 118.946 119.070 -0.125 0.000 2.352 41 H HA -0.166 4.390 4.556 0.000 0.000 0.299 41 H C 1.801 177.071 175.328 -0.097 0.000 1.097 41 H CA 1.918 57.898 56.048 -0.114 0.000 1.311 41 H CB 0.225 29.900 29.762 -0.144 0.000 1.377 41 H HN 0.309 nan 8.280 nan 0.000 0.504 42 N N 0.803 119.515 118.700 0.020 0.000 2.216 42 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 42 N C 1.496 176.949 175.510 -0.096 0.000 1.017 42 N CA 1.148 54.176 53.050 -0.036 0.000 0.861 42 N CB -0.337 38.161 38.487 0.018 0.000 0.986 42 N HN 0.438 nan 8.380 nan 0.000 0.428 43 D N 0.385 120.737 120.400 -0.079 0.000 2.178 43 D HA -0.006 4.634 4.640 -0.000 0.000 0.202 43 D C 1.968 178.206 176.300 -0.103 0.000 0.974 43 D CA 0.412 54.366 54.000 -0.076 0.000 0.841 43 D CB -0.019 40.748 40.800 -0.055 0.000 0.953 43 D HN 0.317 nan 8.370 nan 0.000 0.478 44 I N 0.171 120.656 120.570 -0.141 0.000 2.202 44 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 44 I C 1.999 178.005 176.117 -0.185 0.000 1.091 44 I CA 0.498 61.698 61.300 -0.168 0.000 1.368 44 I CB -0.043 37.840 38.000 -0.195 0.000 1.058 44 I HN -0.054 nan 8.210 nan 0.000 0.410 45 L N 0.078 121.161 121.223 -0.233 0.000 2.191 45 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 45 L C 2.044 178.839 176.870 -0.125 0.000 1.103 45 L CA 1.695 56.415 54.840 -0.200 0.000 0.769 45 L CB -0.475 41.433 42.059 -0.251 0.000 0.908 45 L HN 0.226 nan 8.230 nan 0.000 0.438 46 L N -1.306 119.855 121.223 -0.105 0.000 2.607 46 L HA 0.274 4.614 4.340 -0.000 0.000 0.228 46 L C 1.143 177.975 176.870 -0.063 0.000 1.123 46 L CA -0.453 54.345 54.840 -0.071 0.000 0.890 46 L CB -0.374 41.651 42.059 -0.056 0.000 1.103 46 L HN 0.084 nan 8.230 nan 0.000 0.468 47 A N 0.310 123.084 122.820 -0.077 0.000 2.483 47 A HA 0.050 4.370 4.320 -0.000 0.000 0.238 47 A C 1.098 178.649 177.584 -0.054 0.000 1.070 47 A CA 0.224 52.222 52.037 -0.065 0.000 0.770 47 A CB 0.555 19.505 19.000 -0.082 0.000 1.008 47 A HN 0.108 nan 8.150 nan 0.000 0.497 48 K N 0.297 120.674 120.400 -0.038 0.000 2.329 48 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 48 K C -0.067 176.520 176.600 -0.021 0.000 1.085 48 K CA 0.913 57.183 56.287 -0.028 0.000 0.961 48 K CB 0.245 32.733 32.500 -0.020 0.000 0.971 48 K HN 0.834 nan 8.250 nan 0.000 0.502 49 D N -1.027 119.364 120.400 -0.016 0.000 2.177 49 D HA 0.080 4.720 4.640 -0.000 0.000 0.247 49 D C 0.577 176.878 176.300 0.003 0.000 1.063 49 D CA 0.092 54.092 54.000 -0.000 0.000 0.867 49 D CB 1.763 42.567 40.800 0.007 0.000 1.168 49 D HN -0.010 nan 8.370 nan 0.000 0.445 50 T N 1.616 116.187 114.554 0.029 0.000 2.962 50 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 50 T C 1.513 176.305 174.700 0.154 0.000 1.088 50 T CA 1.719 63.855 62.100 0.059 0.000 1.127 50 T CB -0.056 68.887 68.868 0.126 0.000 0.883 50 T HN 0.488 nan 8.240 nan 0.000 0.493 51 T N 0.975 115.606 114.554 0.129 0.000 2.942 51 T HA 0.012 4.362 4.350 -0.000 0.000 0.265 51 T C 1.755 176.516 174.700 0.102 0.000 1.062 51 T CA 1.136 63.324 62.100 0.146 0.000 1.139 51 T CB -0.115 68.802 68.868 0.081 0.000 0.883 51 T HN 0.569 nan 8.240 nan 0.000 0.468 52 E N 0.985 121.212 120.200 0.045 0.000 2.107 52 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 52 E C 2.346 178.941 176.600 -0.009 0.000 0.982 52 E CA 0.849 57.259 56.400 0.016 0.000 0.809 52 E CB -0.144 29.553 29.700 -0.006 0.000 0.756 52 E HN 0.448 nan 8.360 nan 0.000 0.459 53 A N 0.681 123.469 122.820 -0.053 0.000 1.858 53 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 53 A C 1.957 179.445 177.584 -0.161 0.000 1.190 53 A CA 1.323 53.265 52.037 -0.157 0.000 0.617 53 A CB -1.083 17.751 19.000 -0.277 0.000 0.827 53 A HN 0.388 nan 8.150 nan 0.000 0.443 54 F N 0.232 120.171 119.950 -0.018 0.000 2.161 54 F HA -0.186 4.341 4.527 0.000 0.000 0.300 54 F C 2.546 178.339 175.800 -0.011 0.000 1.089 54 F CA 1.782 59.774 58.000 -0.013 0.000 1.282 54 F CB -0.171 38.822 39.000 -0.010 0.000 1.010 54 F HN 0.329 nan 8.300 nan 0.000 0.485 55 E N 0.043 120.338 120.200 0.159 0.000 2.077 55 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 55 E C 2.153 178.783 176.600 0.050 0.000 0.989 55 E CA 0.939 57.393 56.400 0.089 0.000 0.800 55 E CB -0.083 29.651 29.700 0.057 0.000 0.746 55 E HN 0.238 nan 8.360 nan 0.000 0.452 56 K N 0.360 120.771 120.400 0.018 0.000 2.148 56 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 56 K C 2.056 178.654 176.600 -0.003 0.000 1.050 56 K CA 0.823 57.106 56.287 -0.006 0.000 0.942 56 K CB -0.226 32.252 32.500 -0.036 0.000 0.724 56 K HN 0.133 nan 8.250 nan 0.000 0.446 57 M N 0.715 120.314 119.600 -0.002 0.000 2.229 57 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 57 M C 1.802 178.131 176.300 0.049 0.000 1.063 57 M CA 1.085 56.390 55.300 0.009 0.000 1.114 57 M CB -0.065 32.530 32.600 -0.009 0.000 1.387 57 M HN -0.171 nan 8.290 nan 0.000 0.420 58 V N -0.725 119.230 119.914 0.069 0.000 2.358 58 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 58 V C 2.292 178.409 176.094 0.038 0.000 1.047 58 V CA 2.075 64.412 62.300 0.062 0.000 1.035 58 V CB -0.835 31.026 31.823 0.062 0.000 0.658 58 V HN 0.518 nan 8.190 nan 0.000 0.452 59 S N -0.087 115.630 115.700 0.028 0.000 2.368 59 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 59 S C 1.839 176.449 174.600 0.016 0.000 1.029 59 S CA 1.575 59.786 58.200 0.017 0.000 0.988 59 S CB -0.343 62.861 63.200 0.008 0.000 0.838 59 S HN 0.423 nan 8.310 nan 0.000 0.462 60 L N 1.441 122.673 121.223 0.014 0.000 2.072 60 L HA 0.109 4.449 4.340 -0.000 0.000 0.205 60 L C 1.999 178.886 176.870 0.028 0.000 1.079 60 L CA 1.328 56.177 54.840 0.014 0.000 0.752 60 L CB -0.679 41.386 42.059 0.010 0.000 0.906 60 L HN 0.273 nan 8.230 nan 0.000 0.436 61 L N -0.600 120.643 121.223 0.033 0.000 2.141 61 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 61 L C 2.684 179.575 176.870 0.036 0.000 1.094 61 L CA 1.962 56.826 54.840 0.039 0.000 0.763 61 L CB -0.908 41.178 42.059 0.046 0.000 0.908 61 L HN 0.569 nan 8.230 nan 0.000 0.437 62 S N -1.882 113.837 115.700 0.032 0.000 2.419 62 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 62 S C 1.882 176.500 174.600 0.030 0.000 1.016 62 S CA 1.330 59.547 58.200 0.029 0.000 0.974 62 S CB -1.112 62.103 63.200 0.024 0.000 0.786 62 S HN 0.266 nan 8.310 nan 0.000 0.492 63 V N 1.557 121.491 119.914 0.033 0.000 2.307 63 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 63 V C 2.495 178.616 176.094 0.045 0.000 1.045 63 V CA 1.696 64.020 62.300 0.040 0.000 1.024 63 V CB -0.894 30.958 31.823 0.048 0.000 0.651 63 V HN 0.503 nan 8.190 nan 0.000 0.449 64 L N -0.147 121.104 121.223 0.046 0.000 2.017 64 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 64 L C 2.189 179.080 176.870 0.035 0.000 1.073 64 L CA 1.888 56.755 54.840 0.045 0.000 0.745 64 L CB -0.576 41.511 42.059 0.046 0.000 0.894 64 L HN 0.210 nan 8.230 nan 0.000 0.432 65 L N -1.373 119.869 121.223 0.032 0.000 2.131 65 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 65 L C 2.675 179.559 176.870 0.024 0.000 1.092 65 L CA 1.364 56.220 54.840 0.026 0.000 0.759 65 L CB -0.859 41.215 42.059 0.025 0.000 0.903 65 L HN 0.347 nan 8.230 nan 0.000 0.435 66 S N -0.105 115.610 115.700 0.025 0.000 2.368 66 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 66 S C 2.029 176.642 174.600 0.022 0.000 1.029 66 S CA 1.266 59.479 58.200 0.023 0.000 0.988 66 S CB -0.050 63.164 63.200 0.024 0.000 0.838 66 S HN 0.290 nan 8.310 nan 0.000 0.462 67 M N 0.413 120.029 119.600 0.026 0.000 2.200 67 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 67 M C 2.479 178.791 176.300 0.020 0.000 1.066 67 M CA 0.922 56.236 55.300 0.024 0.000 1.127 67 M CB -0.253 32.365 32.600 0.030 0.000 1.379 67 M HN 0.240 nan 8.290 nan 0.000 0.420 68 Q N 0.474 120.287 119.800 0.021 0.000 2.020 68 Q HA 0.099 4.439 4.340 -0.000 0.000 0.198 68 Q C 0.856 176.864 176.000 0.014 0.000 0.974 68 Q CA 1.358 57.172 55.803 0.018 0.000 0.829 68 Q CB -0.363 28.386 28.738 0.020 0.000 0.894 68 Q HN 0.571 nan 8.270 nan 0.000 0.433 69 G N -0.686 108.123 108.800 0.015 0.000 2.767 69 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 69 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 69 G C 0.751 175.658 174.900 0.011 0.000 1.213 69 G CA 0.431 45.538 45.100 0.012 0.000 0.803 69 G HN 0.390 nan 8.290 nan 0.000 0.603 70 A N 1.415 124.241 122.820 0.010 0.000 1.923 70 A HA -0.135 4.185 4.320 -0.000 0.000 0.222 70 A C 2.824 180.413 177.584 0.009 0.000 1.258 70 A CA 4.005 56.048 52.037 0.009 0.000 0.670 70 A CB -0.859 18.145 19.000 0.008 0.000 0.834 70 A HN 1.913 nan 8.150 nan 0.000 0.470 71 V N 0.372 120.290 119.914 0.008 0.000 2.252 71 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 71 V C 2.266 178.364 176.094 0.008 0.000 1.056 71 V CA 2.439 64.743 62.300 0.007 0.000 1.022 71 V CB -0.925 30.902 31.823 0.006 0.000 0.641 71 V HN 0.568 nan 8.190 nan 0.000 0.445 72 D N 0.129 120.534 120.400 0.009 0.000 2.084 72 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 72 D C 2.108 178.415 176.300 0.011 0.000 0.985 72 D CA 1.934 55.939 54.000 0.009 0.000 0.826 72 D CB -0.209 40.597 40.800 0.010 0.000 0.978 72 D HN 0.608 nan 8.370 nan 0.000 0.456 73 I N -0.656 119.921 120.570 0.012 0.000 2.756 73 I HA -0.167 4.003 4.170 -0.000 0.000 0.262 73 I C 1.658 177.783 176.117 0.012 0.000 1.225 73 I CA 1.126 62.434 61.300 0.014 0.000 1.472 73 I CB -0.137 37.872 38.000 0.016 0.000 1.094 73 I HN -0.130 nan 8.210 nan 0.000 0.454 74 N N 1.901 120.607 118.700 0.010 0.000 2.083 74 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 74 N C 1.890 177.405 175.510 0.008 0.000 1.047 74 N CA 1.584 54.639 53.050 0.009 0.000 0.845 74 N CB -0.134 38.358 38.487 0.007 0.000 1.025 74 N HN 0.419 nan 8.380 nan 0.000 0.428 75 R N 1.033 121.538 120.500 0.008 0.000 2.357 75 R HA 0.019 4.359 4.340 -0.000 0.000 0.202 75 R C 1.500 177.805 176.300 0.008 0.000 1.047 75 R CA 0.545 56.649 56.100 0.007 0.000 1.034 75 R CB -0.136 30.168 30.300 0.006 0.000 0.875 75 R HN 0.287 nan 8.270 nan 0.000 0.473 76 L N 0.062 121.291 121.223 0.009 0.000 2.298 76 L HA 0.152 4.492 4.340 -0.000 0.000 0.209 76 L C 0.306 177.182 176.870 0.011 0.000 1.084 76 L CA 0.660 55.507 54.840 0.011 0.000 0.816 76 L CB -0.204 41.862 42.059 0.013 0.000 0.967 76 L HN 0.285 nan 8.230 nan 0.000 0.460 77 C N 3.053 122.360 119.300 0.011 0.000 3.297 77 C HA 0.186 4.646 4.460 -0.000 0.000 0.533 77 C C 0.866 175.862 174.990 0.009 0.000 1.228 77 C CA -0.392 58.633 59.018 0.011 0.000 1.402 77 C CB -2.263 25.483 27.740 0.010 0.000 1.728 77 C HN 0.551 nan 8.230 nan 0.000 0.637 78 E N 0.000 120.205 120.200 0.009 0.000 0.000 78 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 78 E CA 0.000 56.405 56.400 0.008 0.000 0.000 78 E CB 0.000 29.704 29.700 0.007 0.000 0.000 78 E HN 0.000 nan 8.360 nan 0.000 0.000