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 1xod_1_B DATA FIRST_RESID 6 DATA SEQUENCE GSDDSYARVR AVVMTRDDSS GGWLQLGGGG LSSVTVSKTL QPGDSGGTEF DATA SEQUENCE LVHGERLRDK TVVLECVLRR DLVYNKVTPT FHHWRIGDKK FGLTFQSPAD DATA SEQUENCE ARAFDRGIRR AIEDLSQG 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 3.965 3.960 0.008 0.000 0.244 6 G C 0.000 174.887 174.900 -0.021 0.000 0.946 6 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 7 S N -0.008 115.676 115.700 -0.026 0.000 2.565 7 S HA 0.349 4.824 4.470 0.008 0.000 0.276 7 S C 0.174 174.735 174.600 -0.066 0.000 1.326 7 S CA 0.042 58.216 58.200 -0.042 0.000 1.045 7 S CB 1.643 64.817 63.200 -0.044 0.000 0.918 7 S HN 0.402 nan 8.310 nan 0.000 0.505 8 D N 0.877 121.235 120.400 -0.070 0.000 2.310 8 D HA -0.022 4.623 4.640 0.008 0.000 0.212 8 D C 0.139 176.362 176.300 -0.127 0.000 0.965 8 D CA 0.972 54.922 54.000 -0.082 0.000 0.879 8 D CB -0.035 40.726 40.800 -0.065 0.000 0.921 8 D HN 0.660 nan 8.370 nan 0.000 0.510 9 D N -0.343 119.965 120.400 -0.153 0.000 2.623 9 D HA 0.028 4.673 4.640 0.008 0.000 0.252 9 D C -0.185 175.914 176.300 -0.335 0.000 1.294 9 D CA -0.006 53.850 54.000 -0.240 0.000 0.824 9 D CB 0.727 41.423 40.800 -0.173 0.000 1.070 9 D HN -0.113 nan 8.370 nan 0.000 0.487 10 S N -0.093 115.450 115.700 -0.262 0.000 2.508 10 S HA 0.202 4.677 4.470 0.008 0.000 0.284 10 S C 0.660 175.091 174.600 -0.282 0.000 1.192 10 S CA -0.395 57.674 58.200 -0.218 0.000 1.070 10 S CB 0.722 63.877 63.200 -0.076 0.000 1.004 10 S HN 0.026 nan 8.310 nan 0.000 0.493 11 Y N 3.068 123.304 120.300 -0.108 0.000 2.490 11 Y HA 0.472 4.972 4.550 -0.083 0.000 0.285 11 Y C 1.095 176.908 175.900 -0.146 0.000 1.117 11 Y CA 0.630 58.641 58.100 -0.150 0.000 1.262 11 Y CB 0.199 38.520 38.460 -0.232 0.000 1.043 11 Y HN 0.784 nan 8.280 nan 0.000 0.553 12 A N 0.072 122.901 122.820 0.015 0.000 2.577 12 A HA 0.697 5.022 4.320 0.008 0.000 0.297 12 A C -1.232 176.422 177.584 0.117 0.000 1.060 12 A CA -0.844 51.206 52.037 0.023 0.000 0.697 12 A CB 1.337 20.296 19.000 -0.067 0.000 1.281 12 A HN 0.117 nan 8.150 nan 0.000 0.402 13 R N 0.964 121.566 120.500 0.169 0.000 2.538 13 R HA 0.710 5.055 4.340 0.008 0.000 0.292 13 R C -1.228 175.213 176.300 0.234 0.000 1.008 13 R CA -0.355 55.875 56.100 0.217 0.000 0.896 13 R CB 1.910 32.289 30.300 0.131 0.000 1.187 13 R HN 1.452 nan 8.270 nan 0.000 0.440 14 V N 0.385 120.471 119.914 0.288 0.000 3.160 14 V HA 0.685 4.810 4.120 0.008 0.000 0.310 14 V C -0.888 175.305 176.094 0.165 0.000 1.181 14 V CA -1.283 61.156 62.300 0.233 0.000 1.047 14 V CB 2.212 34.227 31.823 0.320 0.000 1.068 14 V HN 0.749 nan 8.190 nan 0.000 0.441 15 R N 1.077 121.651 120.500 0.124 0.000 2.295 15 R HA 0.867 5.211 4.340 0.008 0.000 0.324 15 R C -0.366 175.962 176.300 0.046 0.000 0.968 15 R CA 0.095 56.241 56.100 0.076 0.000 0.837 15 R CB 1.577 31.915 30.300 0.063 0.000 1.133 15 R HN 1.210 nan 8.270 nan 0.000 0.450 16 A N 2.332 125.138 122.820 -0.025 0.000 2.593 16 A HA 0.602 4.927 4.320 0.008 0.000 0.290 16 A C -1.173 176.330 177.584 -0.134 0.000 1.126 16 A CA -0.653 51.303 52.037 -0.135 0.000 0.695 16 A CB 1.653 20.427 19.000 -0.377 0.000 1.290 16 A HN 0.374 nan 8.150 nan 0.000 0.414 17 V N 1.179 120.991 119.914 -0.171 0.000 2.370 17 V HA 0.363 4.488 4.120 0.008 0.000 0.279 17 V C 0.065 176.083 176.094 -0.126 0.000 1.029 17 V CA -0.523 61.709 62.300 -0.114 0.000 0.870 17 V CB 1.191 32.959 31.823 -0.090 0.000 0.984 17 V HN 0.614 nan 8.190 nan 0.000 0.451 18 V N 6.762 126.637 119.914 -0.064 0.000 2.637 18 V HA 0.296 4.421 4.120 0.008 0.000 0.296 18 V C 0.347 176.445 176.094 0.006 0.000 1.046 18 V CA -0.057 62.229 62.300 -0.024 0.000 1.066 18 V CB 1.080 32.917 31.823 0.023 0.000 0.968 18 V HN 0.712 nan 8.190 nan 0.000 0.483 19 M N 3.606 123.231 119.600 0.041 0.000 2.598 19 M HA 0.542 5.027 4.480 0.008 0.000 0.317 19 M C -0.260 176.189 176.300 0.248 0.000 1.179 19 M CA -0.283 55.102 55.300 0.141 0.000 0.936 19 M CB 1.620 34.315 32.600 0.159 0.000 1.713 19 M HN 0.679 nan 8.290 nan 0.000 0.460 20 T N 0.796 115.508 114.554 0.263 0.000 2.903 20 T HA 0.591 4.945 4.350 0.008 0.000 0.299 20 T C -1.221 173.400 174.700 -0.131 0.000 1.093 20 T CA -0.711 61.433 62.100 0.074 0.000 1.002 20 T CB 2.280 71.119 68.868 -0.049 0.000 1.127 20 T HN 0.727 nan 8.240 nan 0.000 0.488 21 R N 2.182 122.314 120.500 -0.613 0.000 2.346 21 R HA 0.330 4.675 4.340 0.008 0.000 0.311 21 R C -0.871 175.091 176.300 -0.564 0.000 0.983 21 R CA -0.618 54.862 56.100 -1.034 0.000 0.880 21 R CB 0.793 30.106 30.300 -1.646 0.000 1.100 21 R HN 0.562 nan 8.270 nan 0.000 0.453 22 D N 2.831 122.960 120.400 -0.452 0.000 2.346 22 D HA 0.041 4.686 4.640 0.008 0.000 0.260 22 D C 0.778 176.901 176.300 -0.295 0.000 1.252 22 D CA 0.522 54.347 54.000 -0.292 0.000 0.895 22 D CB 1.301 41.977 40.800 -0.207 0.000 1.097 22 D HN 0.781 nan 8.370 nan 0.000 0.489 23 D N 2.517 122.771 120.400 -0.243 0.000 2.144 23 D HA -0.183 4.462 4.640 0.008 0.000 0.199 23 D C 1.984 178.189 176.300 -0.158 0.000 0.984 23 D CA 1.927 55.802 54.000 -0.208 0.000 0.834 23 D CB -0.469 40.230 40.800 -0.168 0.000 0.955 23 D HN 0.521 nan 8.370 nan 0.000 0.465 24 S N 0.234 115.854 115.700 -0.133 0.000 2.348 24 S HA -0.030 4.445 4.470 0.008 0.000 0.221 24 S C 2.361 176.903 174.600 -0.096 0.000 1.033 24 S CA 2.439 60.579 58.200 -0.100 0.000 1.010 24 S CB -0.309 62.841 63.200 -0.084 0.000 0.891 24 S HN 0.466 nan 8.310 nan 0.000 0.442 25 S N -0.534 115.100 115.700 -0.109 0.000 2.470 25 S HA 0.426 4.901 4.470 0.008 0.000 0.222 25 S C 1.760 176.295 174.600 -0.108 0.000 1.024 25 S CA 0.628 58.773 58.200 -0.092 0.000 0.931 25 S CB 0.175 63.327 63.200 -0.082 0.000 0.791 25 S HN 1.601 nan 8.310 nan 0.000 0.513 26 G N 1.391 110.088 108.800 -0.173 0.000 2.179 26 G HA2 -0.167 3.798 3.960 0.008 0.000 0.260 26 G HA3 -0.167 3.798 3.960 0.008 0.000 0.260 26 G C 0.331 175.081 174.900 -0.250 0.000 0.977 26 G CA -0.164 44.803 45.100 -0.222 0.000 0.641 26 G HN 0.882 nan 8.290 nan 0.000 0.533 27 G N -0.982 107.707 108.800 -0.184 0.000 2.539 27 G HA2 0.443 4.407 3.960 0.008 0.000 0.258 27 G HA3 0.443 4.407 3.960 0.008 0.000 0.258 27 G C -0.112 174.652 174.900 -0.226 0.000 1.202 27 G CA -0.411 44.627 45.100 -0.104 0.000 0.851 27 G HN 0.309 nan 8.290 nan 0.000 0.556 28 W N -0.074 121.146 121.300 -0.134 0.000 2.516 28 W HA 0.657 5.324 4.660 0.012 0.000 0.343 28 W C 0.040 176.463 176.519 -0.159 0.000 1.094 28 W CA -0.533 56.721 57.345 -0.152 0.000 1.250 28 W CB 1.427 30.765 29.460 -0.202 0.000 1.308 28 W HN 0.173 nan 8.180 nan 0.000 0.588 29 L N 1.346 122.630 121.223 0.101 0.000 2.333 29 L HA 0.422 4.767 4.340 0.008 0.000 0.263 29 L C -0.219 176.674 176.870 0.039 0.000 1.014 29 L CA -1.448 53.405 54.840 0.022 0.000 0.820 29 L CB 1.706 43.748 42.059 -0.027 0.000 1.352 29 L HN 0.279 nan 8.230 nan 0.000 0.421 30 Q N 1.772 121.571 119.800 -0.002 0.000 2.296 30 Q HA 0.257 4.601 4.340 0.008 0.000 0.263 30 Q C -0.625 175.375 176.000 -0.001 0.000 1.026 30 Q CA -0.630 55.169 55.803 -0.006 0.000 0.912 30 Q CB 1.335 30.058 28.738 -0.024 0.000 1.198 30 Q HN 0.265 nan 8.270 nan 0.000 0.407 31 L N 2.650 123.880 121.223 0.012 0.000 2.540 31 L HA 0.111 4.456 4.340 0.008 0.000 0.276 31 L C 1.076 177.946 176.870 -0.001 0.000 1.212 31 L CA 1.815 56.660 54.840 0.008 0.000 0.893 31 L CB -0.027 42.047 42.059 0.025 0.000 1.138 31 L HN 0.901 nan 8.230 nan 0.000 0.491 32 G N 3.113 111.909 108.800 -0.007 0.000 2.203 32 G HA2 -0.090 3.875 3.960 0.008 0.000 0.263 32 G HA3 -0.090 3.875 3.960 0.008 0.000 0.263 32 G C 1.069 175.964 174.900 -0.009 0.000 1.012 32 G CA 0.685 45.781 45.100 -0.007 0.000 0.749 32 G HN 2.147 nan 8.290 nan 0.000 0.512 33 G N -2.145 106.647 108.800 -0.012 0.000 2.148 33 G HA2 0.329 4.294 3.960 0.008 0.000 0.254 33 G HA3 0.329 4.294 3.960 0.008 0.000 0.254 33 G C 1.618 176.510 174.900 -0.014 0.000 0.981 33 G CA 0.569 45.660 45.100 -0.014 0.000 0.670 33 G HN 2.935 nan 8.290 nan 0.000 0.528 34 G N -1.126 107.666 108.800 -0.013 0.000 2.542 34 G HA2 0.486 4.451 3.960 0.008 0.000 0.235 34 G HA3 0.486 4.451 3.960 0.008 0.000 0.235 34 G C 1.138 176.031 174.900 -0.011 0.000 1.286 34 G CA 1.359 46.449 45.100 -0.016 0.000 0.904 34 G HN 2.757 nan 8.290 nan 0.000 0.577 35 G N -2.120 106.672 108.800 -0.013 0.000 2.719 35 G HA2 0.297 4.262 3.960 0.008 0.000 0.686 35 G HA3 0.297 4.262 3.960 0.008 0.000 0.686 35 G C -0.172 174.723 174.900 -0.009 0.000 1.201 35 G CA 0.031 45.127 45.100 -0.007 0.000 0.768 35 G HN 1.537 nan 8.290 nan 0.000 0.629 36 L N 0.987 122.209 121.223 -0.003 0.000 2.426 36 L HA 0.516 4.861 4.340 0.008 0.000 0.271 36 L C 0.980 177.855 176.870 0.008 0.000 1.169 36 L CA -0.205 54.634 54.840 -0.002 0.000 0.836 36 L CB 1.162 43.226 42.059 0.008 0.000 1.112 36 L HN 0.610 nan 8.230 nan 0.000 0.465 37 S N 0.655 116.360 115.700 0.007 0.000 2.532 37 S HA 0.272 4.747 4.470 0.008 0.000 0.301 37 S C -0.392 174.238 174.600 0.050 0.000 1.083 37 S CA -0.560 57.657 58.200 0.028 0.000 1.025 37 S CB 1.922 65.135 63.200 0.021 0.000 1.056 37 S HN 0.590 nan 8.310 nan 0.000 0.494 38 S N 2.069 117.816 115.700 0.079 0.000 2.422 38 S HA 0.415 4.890 4.470 0.008 0.000 0.283 38 S C -0.615 174.079 174.600 0.156 0.000 1.163 38 S CA -0.481 57.786 58.200 0.112 0.000 1.054 38 S CB -0.402 62.865 63.200 0.112 0.000 0.967 38 S HN 0.455 nan 8.310 nan 0.000 0.499 39 V N 5.758 125.776 119.914 0.173 0.000 2.448 39 V HA 0.526 4.651 4.120 0.008 0.000 0.295 39 V C 0.192 176.524 176.094 0.397 0.000 1.025 39 V CA -0.641 61.802 62.300 0.239 0.000 0.859 39 V CB 1.868 33.749 31.823 0.097 0.000 0.988 39 V HN 0.854 nan 8.190 nan 0.000 0.431 40 T N 3.495 118.298 114.554 0.415 0.000 2.893 40 T HA 0.541 4.896 4.350 0.008 0.000 0.291 40 T C -0.801 174.092 174.700 0.322 0.000 1.028 40 T CA -0.441 61.869 62.100 0.350 0.000 0.995 40 T CB 2.113 71.094 68.868 0.188 0.000 1.051 40 T HN 0.572 nan 8.240 nan 0.000 0.470 41 V N 3.356 123.338 119.914 0.114 0.000 2.370 41 V HA 0.851 4.976 4.120 0.008 0.000 0.283 41 V C -0.442 175.735 176.094 0.138 0.000 1.023 41 V CA -0.047 62.278 62.300 0.042 0.000 0.857 41 V CB 0.678 32.309 31.823 -0.320 0.000 0.985 41 V HN 1.092 nan 8.190 nan 0.000 0.443 42 S N 4.449 120.268 115.700 0.197 0.000 2.671 42 S HA 0.646 5.121 4.470 0.008 0.000 0.277 42 S C -0.486 174.219 174.600 0.175 0.000 1.165 42 S CA -0.883 57.368 58.200 0.086 0.000 0.822 42 S CB 1.792 64.989 63.200 -0.005 0.000 1.150 42 S HN 0.770 nan 8.310 nan 0.000 0.479 43 K N 0.800 121.222 120.400 0.036 0.000 2.276 43 K HA 0.412 4.737 4.320 0.008 0.000 0.259 43 K C 0.763 177.411 176.600 0.079 0.000 1.001 43 K CA -0.002 56.343 56.287 0.097 0.000 0.927 43 K CB 0.775 33.277 32.500 0.003 0.000 0.969 43 K HN 0.815 nan 8.250 nan 0.000 0.490 44 T N 0.341 114.949 114.554 0.090 0.000 2.903 44 T HA 0.243 4.597 4.350 0.008 0.000 0.314 44 T C 1.547 176.262 174.700 0.025 0.000 1.078 44 T CA 0.408 62.541 62.100 0.054 0.000 1.114 44 T CB 0.223 69.121 68.868 0.050 0.000 0.987 44 T HN 0.517 nan 8.240 nan 0.000 0.548 45 L N 2.306 123.539 121.223 0.017 0.000 2.418 45 L HA 0.573 4.918 4.340 0.008 0.000 0.218 45 L C 2.093 178.968 176.870 0.009 0.000 1.125 45 L CA 1.583 56.427 54.840 0.006 0.000 0.835 45 L CB -1.880 nan 42.059 nan 0.000 0.953 45 L HN 1.001 nan 8.230 nan 0.000 0.454 46 Q N 0.749 120.557 119.800 0.014 0.000 2.965 46 Q HA 0.493 4.838 4.340 0.008 0.000 0.288 46 Q C -1.460 174.549 176.000 0.016 0.000 0.974 46 Q CA -0.471 55.340 55.803 0.013 0.000 0.849 46 Q CB -0.013 28.733 28.738 0.014 0.000 1.280 46 Q HN 0.609 nan 8.270 nan 0.000 0.441 47 P HA 0.098 nan 4.420 nan 0.000 0.236 47 P C 1.184 178.493 177.300 0.015 0.000 1.177 47 P CA 1.399 64.510 63.100 0.019 0.000 0.773 47 P CB 0.265 31.976 31.700 0.017 0.000 0.878 48 G N 2.686 111.493 108.800 0.012 0.000 2.583 48 G HA2 -0.320 3.645 3.960 0.008 0.000 0.292 48 G HA3 -0.320 3.645 3.960 0.008 0.000 0.292 48 G C 0.107 175.012 174.900 0.008 0.000 1.203 48 G CA 0.807 45.913 45.100 0.010 0.000 0.987 48 G HN 0.447 nan 8.290 nan 0.000 0.554 49 D N -0.518 119.887 120.400 0.008 0.000 2.440 49 D HA 0.499 5.144 4.640 0.008 0.000 0.216 49 D C 0.787 177.091 176.300 0.007 0.000 1.150 49 D CA 0.809 54.812 54.000 0.006 0.000 0.832 49 D CB 0.788 41.591 40.800 0.005 0.000 0.992 49 D HN 0.568 nan 8.370 nan 0.000 0.502 50 S N -0.694 115.012 115.700 0.010 0.000 2.713 50 S HA 0.541 5.016 4.470 0.008 0.000 0.283 50 S C 1.167 175.774 174.600 0.012 0.000 1.161 50 S CA -0.504 57.703 58.200 0.011 0.000 0.999 50 S CB 1.284 64.493 63.200 0.013 0.000 1.039 50 S HN 0.212 nan 8.310 nan 0.000 0.548 51 G N 0.084 108.891 108.800 0.012 0.000 3.424 51 G HA2 0.464 4.429 3.960 0.008 0.000 0.263 51 G HA3 0.464 4.429 3.960 0.008 0.000 0.263 51 G C 0.716 175.630 174.900 0.023 0.000 1.310 51 G CA -0.057 45.051 45.100 0.014 0.000 1.089 51 G HN 1.573 nan 8.290 nan 0.000 0.534 52 G N -0.007 108.811 108.800 0.029 0.000 3.081 52 G HA2 0.007 3.972 3.960 0.008 0.000 0.603 52 G HA3 0.007 3.972 3.960 0.008 0.000 0.603 52 G C 0.596 175.527 174.900 0.052 0.000 1.106 52 G CA 0.228 45.355 45.100 0.046 0.000 1.001 52 G HN 1.010 nan 8.290 nan 0.000 0.445 53 T N -1.731 112.853 114.554 0.050 0.000 3.081 53 T HA 0.399 4.753 4.350 0.008 0.000 0.250 53 T C 0.611 175.359 174.700 0.081 0.000 1.100 53 T CA 1.183 63.316 62.100 0.054 0.000 1.038 53 T CB 0.585 69.475 68.868 0.036 0.000 0.962 53 T HN 0.664 nan 8.240 nan 0.000 0.516 54 E N 0.483 120.738 120.200 0.091 0.000 2.312 54 E HA 0.628 4.983 4.350 0.008 0.000 0.267 54 E C -1.192 175.523 176.600 0.191 0.000 0.894 54 E CA -1.254 55.195 56.400 0.082 0.000 0.773 54 E CB 1.944 31.649 29.700 0.009 0.000 1.241 54 E HN 0.422 nan 8.360 nan 0.000 0.432 55 F N -0.131 119.809 119.950 -0.017 0.000 2.691 55 F HA 0.768 5.305 4.527 0.015 0.000 0.334 55 F C -1.736 174.056 175.800 -0.013 0.000 1.107 55 F CA -1.459 56.538 58.000 -0.005 0.000 0.991 55 F CB 0.756 39.748 39.000 -0.014 0.000 1.400 55 F HN 0.311 nan 8.300 nan 0.000 0.503 56 L N 1.763 123.058 121.223 0.120 0.000 2.385 56 L HA 0.793 5.138 4.340 0.008 0.000 0.273 56 L C -1.615 175.319 176.870 0.106 0.000 0.990 56 L CA -0.759 54.094 54.840 0.021 0.000 0.821 56 L CB 2.013 44.120 42.059 0.080 0.000 1.279 56 L HN 0.614 nan 8.230 nan 0.000 0.412 57 V N 4.678 124.614 119.914 0.036 0.000 2.384 57 V HA 0.464 4.588 4.120 0.008 0.000 0.287 57 V C -1.007 175.219 176.094 0.221 0.000 1.020 57 V CA -0.491 61.907 62.300 0.164 0.000 0.850 57 V CB 1.293 33.172 31.823 0.093 0.000 0.987 57 V HN 0.899 nan 8.190 nan 0.000 0.436 58 H N 2.770 121.940 119.070 0.166 0.000 2.667 58 H HA 0.731 5.291 4.556 0.007 0.000 0.353 58 H C -0.142 175.276 175.328 0.150 0.000 1.072 58 H CA -0.170 55.955 56.048 0.129 0.000 1.214 58 H CB 1.960 31.779 29.762 0.095 0.000 1.600 58 H HN 0.823 nan 8.280 nan 0.000 0.527 59 G N 3.569 112.315 108.800 -0.090 0.000 2.666 59 G HA2 0.328 4.293 3.960 0.008 0.000 0.303 59 G HA3 0.328 4.293 3.960 0.008 0.000 0.303 59 G C -1.455 173.401 174.900 -0.073 0.000 1.412 59 G CA -0.676 44.438 45.100 0.022 0.000 0.979 59 G HN 0.647 nan 8.290 nan 0.000 0.507 60 E N 2.168 122.405 120.200 0.062 0.000 2.155 60 E HA 0.321 4.676 4.350 0.008 0.000 0.264 60 E C -0.012 176.621 176.600 0.055 0.000 0.886 60 E CA -0.822 55.615 56.400 0.062 0.000 0.752 60 E CB 1.337 31.132 29.700 0.158 0.000 1.133 60 E HN 0.494 nan 8.360 nan 0.000 0.414 61 R N 4.400 124.919 120.500 0.031 0.000 2.489 61 R HA 0.078 4.423 4.340 0.008 0.000 0.287 61 R C 0.888 177.207 176.300 0.032 0.000 1.053 61 R CA 0.044 56.160 56.100 0.026 0.000 1.036 61 R CB 0.518 30.827 30.300 0.016 0.000 0.966 61 R HN 0.710 nan 8.270 nan 0.000 0.432 62 L N 3.828 125.069 121.223 0.031 0.000 2.044 62 L HA -0.080 4.265 4.340 0.008 0.000 0.205 62 L C 2.584 179.470 176.870 0.026 0.000 1.075 62 L CA 1.369 56.229 54.840 0.032 0.000 0.747 62 L CB -0.365 41.712 42.059 0.031 0.000 0.903 62 L HN 0.693 nan 8.230 nan 0.000 0.435 63 R N 0.451 120.963 120.500 0.020 0.000 2.096 63 R HA -0.170 4.175 4.340 0.008 0.000 0.235 63 R C 0.916 177.226 176.300 0.016 0.000 1.127 63 R CA 1.861 57.971 56.100 0.016 0.000 0.968 63 R CB -0.026 30.281 30.300 0.012 0.000 0.861 63 R HN 0.499 nan 8.270 nan 0.000 0.440 64 D N -1.000 119.410 120.400 0.017 0.000 2.501 64 D HA 0.048 4.693 4.640 0.008 0.000 0.224 64 D C -0.589 175.724 176.300 0.022 0.000 1.202 64 D CA -0.339 53.671 54.000 0.017 0.000 0.829 64 D CB 0.033 40.841 40.800 0.013 0.000 1.023 64 D HN 0.059 nan 8.370 nan 0.000 0.499 65 K N 0.013 120.430 120.400 0.028 0.000 3.278 65 K HA -0.143 4.182 4.320 0.008 0.000 0.270 65 K C -0.718 175.905 176.600 0.038 0.000 0.955 65 K CA 0.773 57.082 56.287 0.037 0.000 0.723 65 K CB -2.025 30.495 32.500 0.035 0.000 1.382 65 K HN 0.242 nan 8.250 nan 0.000 0.461 66 T N 0.522 115.095 114.554 0.032 0.000 2.812 66 T HA 0.304 4.658 4.350 0.008 0.000 0.282 66 T C 0.083 174.792 174.700 0.015 0.000 0.990 66 T CA -0.722 61.392 62.100 0.025 0.000 0.960 66 T CB 1.778 70.656 68.868 0.017 0.000 0.948 66 T HN 0.010 nan 8.240 nan 0.000 0.438 67 V N 4.981 124.899 119.914 0.007 0.000 2.421 67 V HA 0.070 4.195 4.120 0.008 0.000 0.271 67 V C 1.406 177.470 176.094 -0.050 0.000 1.031 67 V CA 0.230 62.495 62.300 -0.059 0.000 1.032 67 V CB 0.472 32.249 31.823 -0.076 0.000 1.009 67 V HN 0.876 nan 8.190 nan 0.000 0.477 68 V N 3.103 122.986 119.914 -0.052 0.000 3.605 68 V HA 0.498 4.623 4.120 0.008 0.000 0.284 68 V C -0.002 176.103 176.094 0.018 0.000 1.386 68 V CA 0.113 62.410 62.300 -0.005 0.000 1.053 68 V CB 0.646 32.476 31.823 0.011 0.000 0.857 68 V HN 0.516 nan 8.190 nan 0.000 0.436 69 L N 1.103 122.304 121.223 -0.037 0.000 2.470 69 L HA 0.752 5.096 4.340 0.008 0.000 0.268 69 L C -1.119 175.699 176.870 -0.087 0.000 0.964 69 L CA -0.358 54.491 54.840 0.015 0.000 0.839 69 L CB 1.951 44.062 42.059 0.085 0.000 1.276 69 L HN 0.348 nan 8.230 nan 0.000 0.403 70 E N 4.584 124.756 120.200 -0.046 0.000 2.378 70 E HA 0.478 4.833 4.350 0.008 0.000 0.282 70 E C -2.010 174.548 176.600 -0.070 0.000 0.910 70 E CA -0.391 55.984 56.400 -0.042 0.000 0.816 70 E CB 1.117 30.803 29.700 -0.023 0.000 1.359 70 E HN 0.729 nan 8.360 nan 0.000 0.397 71 C N 3.883 123.132 119.300 -0.085 0.000 2.364 71 C HA 0.451 4.915 4.460 0.008 0.000 0.324 71 C C -0.119 174.775 174.990 -0.160 0.000 1.234 71 C CA -0.800 58.115 59.018 -0.172 0.000 1.417 71 C CB 0.987 28.603 27.740 -0.206 0.000 2.101 71 C HN 0.503 nan 8.230 nan 0.000 0.466 72 V N 5.662 125.492 119.914 -0.140 0.000 2.408 72 V HA 0.399 4.524 4.120 0.008 0.000 0.267 72 V C 0.088 176.022 176.094 -0.267 0.000 1.047 72 V CA 0.198 62.391 62.300 -0.178 0.000 0.937 72 V CB 0.539 32.312 31.823 -0.084 0.000 0.999 72 V HN 0.684 nan 8.190 nan 0.000 0.472 73 L N 5.803 126.701 121.223 -0.541 0.000 2.323 73 L HA 0.752 5.097 4.340 0.008 0.000 0.265 73 L C 0.084 176.611 176.870 -0.572 0.000 1.012 73 L CA -0.848 53.585 54.840 -0.677 0.000 0.820 73 L CB 2.412 43.778 42.059 -1.155 0.000 1.334 73 L HN 0.549 nan 8.230 nan 0.000 0.427 74 R N -0.370 120.001 120.500 -0.216 0.000 3.003 74 R HA 0.390 4.735 4.340 0.008 0.000 0.251 74 R C 0.604 176.992 176.300 0.146 0.000 1.265 74 R CA -0.924 55.190 56.100 0.024 0.000 1.026 74 R CB 1.294 31.599 30.300 0.008 0.000 1.307 74 R HN 0.591 nan 8.270 nan 0.000 0.475 75 R N 0.635 121.202 120.500 0.112 0.000 2.237 75 R HA -0.091 4.254 4.340 0.008 0.000 0.219 75 R C 0.374 176.714 176.300 0.067 0.000 1.080 75 R CA 1.968 58.119 56.100 0.085 0.000 0.995 75 R CB -0.324 30.001 30.300 0.041 0.000 0.875 75 R HN 0.581 nan 8.270 nan 0.000 0.462 76 D N 1.091 121.530 120.400 0.065 0.000 2.363 76 D HA -0.088 4.556 4.640 0.008 0.000 0.226 76 D C 0.627 176.977 176.300 0.083 0.000 1.020 76 D CA -0.180 53.858 54.000 0.063 0.000 0.892 76 D CB -0.215 40.619 40.800 0.057 0.000 0.900 76 D HN 0.193 nan 8.370 nan 0.000 0.531 77 L N 1.266 122.548 121.223 0.099 0.000 2.540 77 L HA 0.053 4.398 4.340 0.008 0.000 0.276 77 L C -0.540 176.411 176.870 0.135 0.000 1.212 77 L CA 0.076 54.990 54.840 0.124 0.000 0.893 77 L CB 0.873 43.011 42.059 0.131 0.000 1.138 77 L HN -0.142 nan 8.230 nan 0.000 0.491 78 V N 6.954 126.972 119.914 0.173 0.000 2.347 78 V HA 0.180 4.305 4.120 0.008 0.000 0.280 78 V C -0.769 175.469 176.094 0.241 0.000 1.021 78 V CA -0.470 61.930 62.300 0.167 0.000 0.847 78 V CB 0.748 32.654 31.823 0.139 0.000 0.990 78 V HN 0.646 nan 8.190 nan 0.000 0.444 79 Y N 5.368 125.696 120.300 0.047 0.000 2.417 79 Y HA 0.457 5.023 4.550 0.027 0.000 0.336 79 Y C 0.335 176.197 175.900 -0.063 0.000 0.961 79 Y CA -0.913 57.210 58.100 0.038 0.000 1.215 79 Y CB 0.830 39.268 38.460 -0.036 0.000 1.120 79 Y HN 0.715 nan 8.280 nan 0.000 0.499 80 N N 5.683 124.119 118.700 -0.440 0.000 2.444 80 N HA 0.282 5.027 4.740 0.008 0.000 0.271 80 N C -1.305 173.781 175.510 -0.707 0.000 1.069 80 N CA -0.602 52.124 53.050 -0.540 0.000 0.965 80 N CB 0.836 38.876 38.487 -0.746 0.000 1.092 80 N HN 0.443 nan 8.380 nan 0.000 0.476 81 K N 1.940 122.076 120.400 -0.438 0.000 2.389 81 K HA 0.279 4.604 4.320 0.008 0.000 0.261 81 K C -0.077 176.450 176.600 -0.122 0.000 1.014 81 K CA -0.445 55.687 56.287 -0.257 0.000 0.920 81 K CB 1.670 34.012 32.500 -0.262 0.000 1.149 81 K HN 0.273 nan 8.250 nan 0.000 0.444 82 V N 1.087 120.933 119.914 -0.113 0.000 2.581 82 V HA -0.042 4.083 4.120 0.008 0.000 0.240 82 V C 0.993 177.147 176.094 0.099 0.000 1.054 82 V CA 1.206 63.502 62.300 -0.007 0.000 1.076 82 V CB 0.586 32.431 31.823 0.036 0.000 0.748 82 V HN 0.916 nan 8.190 nan 0.000 0.474 83 T N -3.449 111.191 114.554 0.143 0.000 2.864 83 T HA 0.428 4.783 4.350 0.008 0.000 0.289 83 T C -2.471 172.306 174.700 0.128 0.000 1.082 83 T CA -1.634 60.549 62.100 0.139 0.000 1.009 83 T CB 1.596 70.558 68.868 0.158 0.000 1.234 83 T HN -0.059 nan 8.240 nan 0.000 0.526 84 P HA 0.054 nan 4.420 nan 0.000 0.225 84 P C 0.958 178.284 177.300 0.044 0.000 1.148 84 P CA 1.060 64.209 63.100 0.081 0.000 0.779 84 P CB -0.045 31.689 31.700 0.058 0.000 0.780 85 T N -6.387 108.214 114.554 0.078 0.000 3.231 85 T HA 0.296 4.651 4.350 0.008 0.000 0.292 85 T C -0.374 174.458 174.700 0.220 0.000 1.001 85 T CA -0.399 61.788 62.100 0.144 0.000 0.920 85 T CB -0.569 68.380 68.868 0.135 0.000 1.140 85 T HN -0.133 nan 8.240 nan 0.000 0.525 86 F N 2.367 122.269 119.950 -0.080 0.000 2.617 86 F HA 0.596 5.128 4.527 0.009 0.000 0.325 86 F C -1.198 174.560 175.800 -0.070 0.000 1.179 86 F CA -1.574 56.350 58.000 -0.127 0.000 0.965 86 F CB 1.102 40.025 39.000 -0.128 0.000 1.232 86 F HN 0.228 nan 8.300 nan 0.000 0.461 87 H N 3.793 122.597 119.070 -0.444 0.000 2.747 87 H HA 0.671 5.228 4.556 0.002 0.000 0.371 87 H C -1.146 173.739 175.328 -0.738 0.000 1.161 87 H CA -1.044 54.626 56.048 -0.631 0.000 1.167 87 H CB 2.229 31.842 29.762 -0.249 0.000 1.732 87 H HN 0.747 nan 8.280 nan 0.000 0.544 88 H N -1.005 117.759 119.070 -0.511 0.000 2.990 88 H HA 0.515 5.076 4.556 0.009 0.000 0.336 88 H C -1.618 173.766 175.328 0.093 0.000 1.306 88 H CA -1.213 54.603 56.048 -0.388 0.000 1.118 88 H CB 1.201 30.459 29.762 -0.841 0.000 1.856 88 H HN 0.803 nan 8.280 nan 0.000 0.538 89 W N -0.010 121.489 121.300 0.333 0.000 2.923 89 W HA 0.746 5.422 4.660 0.025 0.000 0.373 89 W C -1.652 175.143 176.519 0.459 0.000 1.205 89 W CA -1.324 56.228 57.345 0.346 0.000 1.180 89 W CB 1.139 30.789 29.460 0.318 0.000 1.477 89 W HN 0.949 nan 8.180 nan 0.000 0.581 90 R N 0.889 121.742 120.500 0.587 0.000 2.837 90 R HA 0.856 5.201 4.340 0.008 0.000 0.271 90 R C -1.680 174.946 176.300 0.544 0.000 0.993 90 R CA -1.027 55.340 56.100 0.445 0.000 0.931 90 R CB 2.300 32.758 30.300 0.263 0.000 1.206 90 R HN 0.670 nan 8.270 nan 0.000 0.474 91 I N 2.520 123.397 120.570 0.510 0.000 2.439 91 I HA 0.348 4.523 4.170 0.008 0.000 0.283 91 I C 0.799 177.052 176.117 0.227 0.000 1.023 91 I CA -0.035 61.480 61.300 0.358 0.000 1.100 91 I CB 1.562 39.790 38.000 0.381 0.000 1.238 91 I HN 1.142 nan 8.210 nan 0.000 0.445 92 G N 5.817 114.710 108.800 0.156 0.000 2.629 92 G HA2 -0.304 3.661 3.960 0.008 0.000 0.313 92 G HA3 -0.304 3.661 3.960 0.008 0.000 0.313 92 G C 0.469 175.416 174.900 0.077 0.000 1.217 92 G CA 0.567 45.726 45.100 0.099 0.000 0.994 92 G HN 0.603 nan 8.290 nan 0.000 0.549 93 D N 1.326 121.747 120.400 0.036 0.000 2.349 93 D HA 0.232 4.876 4.640 0.008 0.000 0.214 93 D C 0.817 177.075 176.300 -0.070 0.000 1.063 93 D CA 0.479 54.473 54.000 -0.011 0.000 0.847 93 D CB 0.293 41.078 40.800 -0.024 0.000 0.933 93 D HN 0.245 nan 8.370 nan 0.000 0.513 94 K N 1.217 121.582 120.400 -0.058 0.000 2.249 94 K HA 0.286 4.611 4.320 0.008 0.000 0.280 94 K C 0.351 176.705 176.600 -0.410 0.000 1.033 94 K CA -0.634 55.507 56.287 -0.244 0.000 0.946 94 K CB 1.614 34.026 32.500 -0.147 0.000 1.005 94 K HN -0.056 nan 8.250 nan 0.000 0.469 95 K N 1.888 121.879 120.400 -0.682 0.000 2.324 95 K HA 0.606 4.931 4.320 0.008 0.000 0.253 95 K C -0.781 175.349 176.600 -0.783 0.000 0.932 95 K CA -0.612 55.367 56.287 -0.513 0.000 0.799 95 K CB 1.330 33.619 32.500 -0.352 0.000 1.154 95 K HN 0.444 nan 8.250 nan 0.000 0.425 96 F N -0.669 119.163 119.950 -0.198 0.000 2.599 96 F HA 0.703 5.239 4.527 0.015 0.000 0.311 96 F C 0.620 175.985 175.800 -0.725 0.000 1.076 96 F CA -0.780 56.937 58.000 -0.473 0.000 0.937 96 F CB 2.790 41.229 39.000 -0.935 0.000 1.282 96 F HN 0.618 nan 8.300 nan 0.000 0.460 97 G N 0.844 109.435 108.800 -0.347 0.000 2.645 97 G HA2 0.759 4.723 3.960 0.008 0.000 0.292 97 G HA3 0.759 4.723 3.960 0.008 0.000 0.292 97 G C -2.369 172.422 174.900 -0.181 0.000 1.415 97 G CA -0.868 43.971 45.100 -0.434 0.000 0.785 97 G HN 0.588 nan 8.290 nan 0.000 0.483 98 L N 0.163 121.297 121.223 -0.149 0.000 2.464 98 L HA 0.524 4.868 4.340 0.008 0.000 0.266 98 L C -0.508 176.142 176.870 -0.366 0.000 0.965 98 L CA -0.725 53.901 54.840 -0.356 0.000 0.833 98 L CB 2.808 44.430 42.059 -0.729 0.000 1.296 98 L HN 0.474 nan 8.230 nan 0.000 0.405 99 T N 2.497 116.843 114.554 -0.346 0.000 2.743 99 T HA 0.544 4.899 4.350 0.008 0.000 0.292 99 T C -0.375 174.103 174.700 -0.371 0.000 0.972 99 T CA -0.197 61.755 62.100 -0.246 0.000 0.967 99 T CB 0.222 69.004 68.868 -0.143 0.000 0.926 99 T HN 0.071 nan 8.240 nan 0.000 0.459 100 F N 1.376 121.288 119.950 -0.064 0.000 2.378 100 F HA 0.296 4.822 4.527 -0.000 0.000 0.325 100 F C 1.957 177.738 175.800 -0.031 0.000 1.097 100 F CA -0.644 57.320 58.000 -0.060 0.000 1.079 100 F CB 0.908 39.860 39.000 -0.080 0.000 1.240 100 F HN 0.530 nan 8.300 nan 0.000 0.519 101 Q N 0.254 120.162 119.800 0.181 0.000 2.297 101 Q HA 0.021 4.366 4.340 0.008 0.000 0.204 101 Q C -0.029 176.028 176.000 0.095 0.000 0.962 101 Q CA 0.891 56.755 55.803 0.102 0.000 0.879 101 Q CB 0.136 28.923 28.738 0.082 0.000 0.947 101 Q HN 0.675 nan 8.270 nan 0.000 0.462 102 S N -2.359 113.411 115.700 0.118 0.000 2.565 102 S HA 0.297 4.771 4.470 0.008 0.000 0.269 102 S C -2.684 171.945 174.600 0.048 0.000 1.153 102 S CA -1.330 56.911 58.200 0.070 0.000 0.835 102 S CB 1.725 64.956 63.200 0.052 0.000 1.122 102 S HN -0.299 nan 8.310 nan 0.000 0.462 103 P HA -0.004 nan 4.420 nan 0.000 0.216 103 P C 1.588 178.870 177.300 -0.030 0.000 1.150 103 P CA 2.050 65.149 63.100 -0.003 0.000 0.837 103 P CB -0.144 31.564 31.700 0.015 0.000 0.786 104 A N -0.256 122.558 122.820 -0.009 0.000 1.933 104 A HA -0.214 4.111 4.320 0.008 0.000 0.218 104 A C 1.981 179.547 177.584 -0.030 0.000 1.175 104 A CA 2.020 54.050 52.037 -0.012 0.000 0.628 104 A CB -1.378 17.626 19.000 0.007 0.000 0.814 104 A HN 0.082 nan 8.150 nan 0.000 0.444 105 D N 0.049 120.436 120.400 -0.022 0.000 2.117 105 D HA -0.033 4.612 4.640 0.008 0.000 0.197 105 D C 2.248 178.383 176.300 -0.276 0.000 0.987 105 D CA 1.500 55.489 54.000 -0.018 0.000 0.829 105 D CB -0.400 40.472 40.800 0.121 0.000 0.961 105 D HN 0.404 nan 8.370 nan 0.000 0.460 106 A N 0.844 123.322 122.820 -0.570 0.000 1.902 106 A HA -0.195 4.130 4.320 0.008 0.000 0.217 106 A C 2.168 179.589 177.584 -0.272 0.000 1.181 106 A CA 1.296 52.686 52.037 -1.079 0.000 0.623 106 A CB -0.408 18.128 19.000 -0.775 0.000 0.818 106 A HN 0.119 nan 8.150 nan 0.000 0.443 107 R N -0.651 119.780 120.500 -0.115 0.000 2.081 107 R HA -0.093 4.252 4.340 0.008 0.000 0.235 107 R C 2.492 178.773 176.300 -0.032 0.000 1.131 107 R CA 1.207 57.289 56.100 -0.030 0.000 0.960 107 R CB -0.467 29.819 30.300 -0.023 0.000 0.856 107 R HN 0.523 nan 8.270 nan 0.000 0.436 108 A N 0.529 123.333 122.820 -0.027 0.000 1.902 108 A HA -0.184 4.141 4.320 0.008 0.000 0.217 108 A C 1.938 179.532 177.584 0.015 0.000 1.181 108 A CA 1.082 53.120 52.037 0.001 0.000 0.623 108 A CB -0.560 18.463 19.000 0.038 0.000 0.818 108 A HN 0.310 nan 8.150 nan 0.000 0.443 109 F N 0.714 120.610 119.950 -0.091 0.000 2.146 109 F HA -0.114 4.445 4.527 0.053 0.000 0.298 109 F C 1.966 177.703 175.800 -0.105 0.000 1.096 109 F CA 1.884 59.872 58.000 -0.019 0.000 1.275 109 F CB -0.223 38.858 39.000 0.134 0.000 1.008 109 F HN 0.369 nan 8.300 nan 0.000 0.480 110 D N -0.105 120.318 120.400 0.039 0.000 2.123 110 D HA -0.243 4.402 4.640 0.008 0.000 0.196 110 D C 2.395 178.536 176.300 -0.266 0.000 0.992 110 D CA 1.472 55.389 54.000 -0.139 0.000 0.833 110 D CB -0.270 40.525 40.800 -0.008 0.000 0.954 110 D HN 0.235 nan 8.370 nan 0.000 0.455 111 R N -0.399 119.989 120.500 -0.187 0.000 2.091 111 R HA -0.088 4.257 4.340 0.008 0.000 0.238 111 R C 2.359 178.479 176.300 -0.299 0.000 1.136 111 R CA 1.757 57.735 56.100 -0.203 0.000 0.959 111 R CB -0.700 29.523 30.300 -0.128 0.000 0.856 111 R HN 0.274 nan 8.270 nan 0.000 0.437 112 G N 1.609 110.207 108.800 -0.336 0.000 2.440 112 G HA2 -0.216 3.749 3.960 0.008 0.000 0.218 112 G HA3 -0.216 3.749 3.960 0.008 0.000 0.218 112 G C 1.435 175.958 174.900 -0.629 0.000 1.154 112 G CA 0.750 45.603 45.100 -0.412 0.000 0.767 112 G HN 0.205 nan 8.290 nan 0.000 0.552 113 I N 0.756 120.898 120.570 -0.712 0.000 2.163 113 I HA -0.129 4.046 4.170 0.008 0.000 0.243 113 I C 2.863 178.561 176.117 -0.699 0.000 1.085 113 I CA 1.199 62.038 61.300 -0.770 0.000 1.347 113 I CB -0.940 36.513 38.000 -0.912 0.000 1.044 113 I HN 0.202 nan 8.210 nan 0.000 0.408 114 R N 0.014 120.198 120.500 -0.528 0.000 2.091 114 R HA -0.134 4.211 4.340 0.008 0.000 0.238 114 R C 2.437 178.451 176.300 -0.477 0.000 1.136 114 R CA 1.019 56.872 56.100 -0.411 0.000 0.959 114 R CB -0.194 29.935 30.300 -0.285 0.000 0.856 114 R HN 0.311 nan 8.270 nan 0.000 0.437 115 R N 0.309 120.480 120.500 -0.549 0.000 2.073 115 R HA -0.057 4.288 4.340 0.008 0.000 0.234 115 R C 2.236 177.941 176.300 -0.991 0.000 1.134 115 R CA 1.496 57.217 56.100 -0.631 0.000 0.952 115 R CB -0.755 29.209 30.300 -0.561 0.000 0.850 115 R HN 0.238 nan 8.270 nan 0.000 0.433 116 A N 1.272 123.254 122.820 -1.396 0.000 1.883 116 A HA -0.150 4.174 4.320 0.008 0.000 0.217 116 A C 2.336 179.333 177.584 -0.979 0.000 1.186 116 A CA 1.418 52.552 52.037 -1.505 0.000 0.624 116 A CB -0.576 17.370 19.000 -1.756 0.000 0.822 116 A HN 0.216 nan 8.150 nan 0.000 0.444 117 I N -0.349 119.705 120.570 -0.860 0.000 2.252 117 I HA -0.233 3.942 4.170 0.008 0.000 0.245 117 I C 2.571 178.506 176.117 -0.303 0.000 1.102 117 I CA 1.736 62.759 61.300 -0.463 0.000 1.385 117 I CB -0.283 37.526 38.000 -0.318 0.000 1.064 117 I HN 0.601 nan 8.210 nan 0.000 0.414 118 E N 0.826 120.831 120.200 -0.325 0.000 2.358 118 E HA -0.212 4.143 4.350 0.008 0.000 0.195 118 E C 0.901 177.396 176.600 -0.175 0.000 1.010 118 E CA 1.047 57.320 56.400 -0.211 0.000 0.856 118 E CB 0.054 29.637 29.700 -0.195 0.000 0.795 118 E HN 0.412 nan 8.360 nan 0.000 0.504 119 D N 0.501 120.771 120.400 -0.217 0.000 2.349 119 D HA 0.120 4.765 4.640 0.008 0.000 0.215 119 D C 0.362 176.620 176.300 -0.070 0.000 1.016 119 D CA 0.095 54.026 54.000 -0.115 0.000 0.870 119 D CB 0.128 40.891 40.800 -0.062 0.000 0.917 119 D HN 0.185 nan 8.370 nan 0.000 0.524 120 L N 1.264 122.433 121.223 -0.090 0.000 2.525 120 L HA 0.038 4.383 4.340 0.008 0.000 0.278 120 L C 1.121 177.982 176.870 -0.014 0.000 1.218 120 L CA -0.014 54.812 54.840 -0.024 0.000 0.878 120 L CB 0.438 42.496 42.059 -0.002 0.000 1.127 120 L HN 0.002 nan 8.230 nan 0.000 0.492 121 S N 2.505 118.208 115.700 0.005 0.000 2.745 121 S HA 0.377 4.851 4.470 0.008 0.000 0.292 121 S C -0.339 174.265 174.600 0.007 0.000 1.133 121 S CA -1.036 57.166 58.200 0.003 0.000 0.998 121 S CB 1.354 64.558 63.200 0.007 0.000 1.087 121 S HN 0.591 nan 8.310 nan 0.000 0.551 122 Q N 0.038 119.840 119.800 0.004 0.000 2.432 122 Q HA 0.337 4.681 4.340 0.008 0.000 0.264 122 Q C 0.823 176.829 176.000 0.010 0.000 1.035 122 Q CA 0.227 56.034 55.803 0.007 0.000 0.908 122 Q CB 0.164 28.905 28.738 0.004 0.000 1.280 122 Q HN 0.864 nan 8.270 nan 0.000 0.455 123 G N 0.000 108.807 108.800 0.012 0.000 5.446 123 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 123 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 123 G CA 0.000 45.108 45.100 0.013 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925