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 1k5v_1_A DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKGWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPV 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.603 176.600 0.004 0.000 0.988 10 K CA 0.000 56.291 56.287 0.006 0.000 0.838 10 K CB 0.000 32.503 32.500 0.005 0.000 1.064 11 P HA 0.274 nan 4.420 nan 0.000 0.272 11 P C -1.119 176.174 177.300 -0.011 0.000 1.230 11 P CA -0.265 62.825 63.100 -0.016 0.000 0.788 11 P CB 0.741 32.422 31.700 -0.033 0.000 0.949 12 K N -0.056 120.338 120.400 -0.010 0.000 2.499 12 K HA 0.590 4.907 4.320 -0.004 0.000 0.277 12 K C -0.934 175.667 176.600 0.002 0.000 1.025 12 K CA -0.895 55.394 56.287 0.003 0.000 0.900 12 K CB 1.533 34.052 32.500 0.031 0.000 1.494 12 K HN 0.279 nan 8.250 nan 0.000 0.442 13 L N 2.150 123.392 121.223 0.032 0.000 2.329 13 L HA 0.501 4.839 4.340 -0.004 0.000 0.279 13 L C -0.689 176.316 176.870 0.226 0.000 1.014 13 L CA -0.956 53.928 54.840 0.074 0.000 0.814 13 L CB 1.161 43.204 42.059 -0.027 0.000 1.257 13 L HN 0.344 nan 8.230 nan 0.000 0.424 14 L N 3.601 125.001 121.223 0.295 0.000 2.272 14 L HA 0.292 4.629 4.340 -0.004 0.000 0.284 14 L C -0.821 176.420 176.870 0.618 0.000 1.045 14 L CA -0.467 54.608 54.840 0.391 0.000 0.842 14 L CB 0.482 42.633 42.059 0.154 0.000 1.224 14 L HN 0.484 nan 8.230 nan 0.000 0.430 15 Y N 3.700 124.245 120.300 0.408 0.000 2.452 15 Y HA 0.154 4.702 4.550 -0.004 0.000 0.348 15 Y C 0.271 176.212 175.900 0.068 0.000 0.985 15 Y CA -0.321 57.898 58.100 0.199 0.000 1.214 15 Y CB 0.863 39.406 38.460 0.137 0.000 1.136 15 Y HN 0.596 nan 8.280 nan 0.000 0.523 16 C N 6.658 125.619 119.300 -0.565 0.000 2.464 16 C HA 0.162 4.620 4.460 -0.004 0.000 0.370 16 C C 1.786 176.329 174.990 -0.745 0.000 1.267 16 C CA 0.415 58.939 59.018 -0.823 0.000 1.781 16 C CB -1.318 25.924 27.740 -0.830 0.000 2.431 16 C HN 1.058 nan 8.230 nan 0.000 0.556 17 S N 4.571 120.030 115.700 -0.402 0.000 2.469 17 S HA -0.169 4.299 4.470 -0.004 0.000 0.238 17 S C 1.618 176.032 174.600 -0.311 0.000 0.998 17 S CA 1.684 59.706 58.200 -0.297 0.000 0.957 17 S CB -0.455 62.494 63.200 -0.418 0.000 0.764 17 S HN 0.894 nan 8.310 nan 0.000 0.514 18 N N 2.568 121.069 118.700 -0.331 0.000 2.006 18 N HA -0.017 4.721 4.740 -0.004 0.000 0.196 18 N C 1.574 176.989 175.510 -0.157 0.000 1.057 18 N CA 2.142 55.057 53.050 -0.225 0.000 0.853 18 N CB -0.992 37.370 38.487 -0.209 0.000 1.051 18 N HN 0.524 nan 8.380 nan 0.000 0.423 19 G N -2.923 105.815 108.800 -0.104 0.000 3.192 19 G HA2 0.370 4.328 3.960 -0.004 0.000 0.239 19 G HA3 0.370 4.328 3.960 -0.004 0.000 0.239 19 G C 0.564 175.273 174.900 -0.318 0.000 1.084 19 G CA 0.298 45.380 45.100 -0.030 0.000 0.784 19 G HN 0.680 nan 8.290 nan 0.000 0.540 20 G N 0.112 108.634 108.800 -0.463 0.000 2.160 20 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.244 20 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.244 20 G C 0.074 174.438 174.900 -0.893 0.000 1.022 20 G CA 0.291 44.934 45.100 -0.762 0.000 0.741 20 G HN 0.712 nan 8.290 nan 0.000 0.508 21 H N -1.208 117.482 119.070 -0.633 0.000 2.495 21 H HA 0.710 5.263 4.556 -0.004 0.000 0.350 21 H C 0.039 175.050 175.328 -0.529 0.000 1.202 21 H CA -0.430 55.334 56.048 -0.475 0.000 1.322 21 H CB 0.571 30.213 29.762 -0.200 0.000 1.544 21 H HN 0.127 nan 8.280 nan 0.000 0.565 22 F N 0.624 120.679 119.950 0.174 0.000 2.421 22 F HA 0.201 4.727 4.527 -0.002 0.000 0.337 22 F C -0.059 175.847 175.800 0.177 0.000 1.105 22 F CA -1.021 57.087 58.000 0.180 0.000 1.049 22 F CB 0.776 39.873 39.000 0.162 0.000 1.139 22 F HN 0.253 nan 8.300 nan 0.000 0.479 23 L N 4.437 125.894 121.223 0.389 0.000 2.513 23 L HA 0.211 4.549 4.340 -0.004 0.000 0.272 23 L C 0.020 176.986 176.870 0.160 0.000 1.187 23 L CA 0.469 55.446 54.840 0.228 0.000 0.895 23 L CB -0.008 42.089 42.059 0.063 0.000 1.147 23 L HN 0.722 nan 8.230 nan 0.000 0.483 24 R N 5.585 126.155 120.500 0.117 0.000 2.575 24 R HA 0.602 4.940 4.340 -0.004 0.000 0.293 24 R C -1.509 174.821 176.300 0.050 0.000 0.983 24 R CA -0.663 55.498 56.100 0.102 0.000 0.887 24 R CB 1.063 31.443 30.300 0.133 0.000 1.184 24 R HN 0.727 nan 8.270 nan 0.000 0.445 25 I N 6.441 127.041 120.570 0.051 0.000 2.359 25 I HA 0.243 4.411 4.170 -0.004 0.000 0.284 25 I C -0.057 176.051 176.117 -0.016 0.000 1.018 25 I CA -0.703 60.606 61.300 0.015 0.000 1.173 25 I CB 1.407 39.409 38.000 0.003 0.000 1.326 25 I HN 0.452 nan 8.210 nan 0.000 0.462 26 L N 7.812 128.988 121.223 -0.078 0.000 2.453 26 L HA 0.249 4.587 4.340 -0.004 0.000 0.261 26 L C -1.152 175.609 176.870 -0.181 0.000 1.179 26 L CA -1.441 53.270 54.840 -0.215 0.000 0.813 26 L CB 0.457 42.423 42.059 -0.155 0.000 1.110 26 L HN 0.342 nan 8.230 nan 0.000 0.466 27 P HA -0.148 nan 4.420 nan 0.000 0.222 27 P C 0.522 177.789 177.300 -0.055 0.000 1.147 27 P CA 0.993 64.017 63.100 -0.126 0.000 0.790 27 P CB -0.050 31.579 31.700 -0.119 0.000 0.780 28 D N -1.539 118.825 120.400 -0.060 0.000 2.340 28 D HA 0.065 4.702 4.640 -0.004 0.000 0.220 28 D C 1.421 177.727 176.300 0.010 0.000 1.039 28 D CA 0.601 54.590 54.000 -0.019 0.000 0.866 28 D CB -0.825 39.962 40.800 -0.022 0.000 0.913 28 D HN 0.237 nan 8.370 nan 0.000 0.523 29 G N -0.357 108.450 108.800 0.013 0.000 2.175 29 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.244 29 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.244 29 G C 0.342 175.281 174.900 0.064 0.000 0.982 29 G CA 0.274 45.411 45.100 0.061 0.000 0.641 29 G HN 0.446 nan 8.290 nan 0.000 0.527 30 T N 1.002 115.569 114.554 0.022 0.000 2.884 30 T HA 0.503 4.850 4.350 -0.004 0.000 0.298 30 T C 0.387 175.094 174.700 0.011 0.000 0.998 30 T CA -0.001 62.111 62.100 0.021 0.000 1.124 30 T CB 2.227 71.094 68.868 -0.000 0.000 0.931 30 T HN 0.420 nan 8.240 nan 0.000 0.531 31 V N 4.929 124.856 119.914 0.022 0.000 2.435 31 V HA 0.595 4.712 4.120 -0.004 0.000 0.290 31 V C -0.156 175.941 176.094 0.006 0.000 1.030 31 V CA -0.589 61.717 62.300 0.010 0.000 0.881 31 V CB 1.590 33.415 31.823 0.003 0.000 0.983 31 V HN 1.112 nan 8.190 nan 0.000 0.445 32 D N 2.960 123.366 120.400 0.011 0.000 3.376 32 D HA 0.618 5.256 4.640 -0.004 0.000 0.344 32 D C -0.284 176.032 176.300 0.028 0.000 1.428 32 D CA -0.092 53.909 54.000 0.001 0.000 0.949 32 D CB 1.308 42.101 40.800 -0.011 0.000 1.451 32 D HN 0.765 nan 8.370 nan 0.000 0.578 33 G N -1.605 107.195 108.800 0.001 0.000 2.667 33 G HA2 0.542 4.500 3.960 -0.004 0.000 0.298 33 G HA3 0.542 4.500 3.960 -0.004 0.000 0.298 33 G C -1.482 173.519 174.900 0.168 0.000 1.377 33 G CA -0.472 44.672 45.100 0.074 0.000 0.964 33 G HN 0.517 nan 8.290 nan 0.000 0.493 34 T N -0.328 114.401 114.554 0.290 0.000 2.900 34 T HA 0.447 4.795 4.350 -0.004 0.000 0.295 34 T C 0.818 175.714 174.700 0.328 0.000 1.044 34 T CA -0.645 61.640 62.100 0.307 0.000 0.995 34 T CB 1.744 70.755 68.868 0.239 0.000 1.072 34 T HN 0.402 nan 8.240 nan 0.000 0.473 35 R N 1.290 121.906 120.500 0.193 0.000 2.300 35 R HA 0.134 4.471 4.340 -0.004 0.000 0.199 35 R C -0.192 176.280 176.300 0.286 0.000 0.920 35 R CA 0.011 56.153 56.100 0.070 0.000 1.046 35 R CB 0.218 30.451 30.300 -0.112 0.000 0.984 35 R HN 0.528 nan 8.270 nan 0.000 0.493 36 D N 0.837 121.407 120.400 0.283 0.000 2.393 36 D HA -0.007 4.631 4.640 -0.004 0.000 0.232 36 D C 0.796 177.204 176.300 0.180 0.000 1.192 36 D CA -0.062 54.065 54.000 0.212 0.000 0.882 36 D CB 0.710 41.586 40.800 0.126 0.000 1.038 36 D HN -0.081 nan 8.370 nan 0.000 0.499 37 R N 2.360 122.943 120.500 0.139 0.000 2.341 37 R HA -0.113 4.224 4.340 -0.004 0.000 0.213 37 R C 1.051 177.260 176.300 -0.152 0.000 1.082 37 R CA 1.260 57.262 56.100 -0.164 0.000 1.017 37 R CB 0.075 30.329 30.300 -0.078 0.000 0.860 37 R HN 0.420 nan 8.270 nan 0.000 0.473 38 S N -1.126 114.543 115.700 -0.051 0.000 2.540 38 S HA 0.014 4.482 4.470 -0.004 0.000 0.218 38 S C 0.345 174.918 174.600 -0.045 0.000 0.977 38 S CA -0.623 57.546 58.200 -0.051 0.000 0.918 38 S CB 0.130 63.317 63.200 -0.022 0.000 0.806 38 S HN 0.238 nan 8.310 nan 0.000 0.496 39 D N 1.424 121.809 120.400 -0.024 0.000 2.400 39 D HA 0.039 4.677 4.640 -0.004 0.000 0.238 39 D C 0.644 176.899 176.300 -0.075 0.000 1.157 39 D CA 0.258 54.259 54.000 0.002 0.000 0.889 39 D CB 0.832 41.678 40.800 0.077 0.000 1.199 39 D HN 0.373 nan 8.370 nan 0.000 0.436 40 Q N 0.874 120.581 119.800 -0.155 0.000 2.354 40 Q HA -0.079 4.258 4.340 -0.004 0.000 0.203 40 Q C 0.674 176.391 176.000 -0.472 0.000 0.933 40 Q CA 0.693 56.278 55.803 -0.363 0.000 0.901 40 Q CB 0.163 28.588 28.738 -0.521 0.000 1.007 40 Q HN 0.559 nan 8.270 nan 0.000 0.495 41 H N -0.417 118.644 119.070 -0.014 0.000 2.519 41 H HA 0.118 4.673 4.556 -0.003 0.000 0.289 41 H C 1.344 176.665 175.328 -0.012 0.000 1.040 41 H CA 0.109 56.149 56.048 -0.014 0.000 1.165 41 H CB -0.090 29.671 29.762 -0.003 0.000 1.462 41 H HN 0.284 nan 8.280 nan 0.000 0.555 42 I N -2.574 118.013 120.570 0.029 0.000 3.968 42 I HA 0.128 4.295 4.170 -0.004 0.000 0.328 42 I C 0.045 176.143 176.117 -0.032 0.000 1.290 42 I CA -0.172 61.141 61.300 0.022 0.000 1.163 42 I CB 0.242 38.252 38.000 0.015 0.000 1.024 42 I HN -0.036 nan 8.210 nan 0.000 0.413 43 Q N 3.399 123.162 119.800 -0.062 0.000 2.323 43 Q HA 0.524 4.862 4.340 -0.004 0.000 0.257 43 Q C -0.958 175.008 176.000 -0.056 0.000 1.022 43 Q CA 0.001 55.762 55.803 -0.070 0.000 0.919 43 Q CB 1.692 30.378 28.738 -0.087 0.000 1.220 43 Q HN 0.461 nan 8.270 nan 0.000 0.427 44 L N 1.814 123.008 121.223 -0.048 0.000 2.334 44 L HA 0.426 4.764 4.340 -0.004 0.000 0.276 44 L C -0.052 176.792 176.870 -0.043 0.000 1.014 44 L CA -0.797 54.011 54.840 -0.055 0.000 0.815 44 L CB 1.727 43.748 42.059 -0.064 0.000 1.268 44 L HN 0.501 nan 8.230 nan 0.000 0.428 45 Q N 3.190 122.961 119.800 -0.049 0.000 2.431 45 Q HA 0.395 4.733 4.340 -0.004 0.000 0.249 45 Q C -1.651 174.357 176.000 0.013 0.000 1.025 45 Q CA -0.847 54.942 55.803 -0.022 0.000 0.835 45 Q CB 1.300 30.016 28.738 -0.037 0.000 1.207 45 Q HN 0.482 nan 8.270 nan 0.000 0.490 46 L N 3.004 124.250 121.223 0.039 0.000 2.326 46 L HA 0.418 4.756 4.340 -0.004 0.000 0.278 46 L C 0.051 176.993 176.870 0.119 0.000 1.092 46 L CA 0.259 55.151 54.840 0.086 0.000 0.810 46 L CB 1.592 43.703 42.059 0.085 0.000 1.153 46 L HN 0.667 nan 8.230 nan 0.000 0.439 47 S N 1.454 117.264 115.700 0.183 0.000 2.570 47 S HA 0.944 5.411 4.470 -0.004 0.000 0.286 47 S C -0.644 174.079 174.600 0.205 0.000 1.099 47 S CA -0.769 57.542 58.200 0.186 0.000 0.913 47 S CB 1.850 65.173 63.200 0.204 0.000 1.085 47 S HN 0.758 nan 8.310 nan 0.000 0.480 48 A N 0.915 123.827 122.820 0.154 0.000 2.303 48 A HA 0.751 5.069 4.320 -0.004 0.000 0.317 48 A C 0.514 178.178 177.584 0.133 0.000 1.149 48 A CA -0.423 51.686 52.037 0.120 0.000 0.822 48 A CB 0.987 20.036 19.000 0.082 0.000 1.131 48 A HN 0.996 nan 8.150 nan 0.000 0.493 49 E N 1.212 121.458 120.200 0.075 0.000 3.172 49 E HA 0.258 4.606 4.350 -0.004 0.000 0.339 49 E C 0.963 177.584 176.600 0.036 0.000 0.677 49 E CA 0.762 57.208 56.400 0.077 0.000 1.512 49 E CB 0.051 29.744 29.700 -0.012 0.000 2.231 49 E HN 0.681 nan 8.360 nan 0.000 0.534 50 S N -0.344 115.355 115.700 -0.001 0.000 2.669 50 S HA 0.338 4.805 4.470 -0.004 0.000 0.270 50 S C -0.283 174.317 174.600 -0.000 0.000 1.225 50 S CA -0.647 57.553 58.200 -0.001 0.000 0.991 50 S CB 0.738 63.929 63.200 -0.015 0.000 0.987 50 S HN 0.215 nan 8.310 nan 0.000 0.552 51 V N 2.851 122.766 119.914 0.002 0.000 2.625 51 V HA 0.299 4.417 4.120 -0.004 0.000 0.305 51 V C 1.777 177.871 176.094 -0.001 0.000 1.055 51 V CA 1.680 63.983 62.300 0.005 0.000 1.209 51 V CB -0.359 31.465 31.823 0.002 0.000 0.877 51 V HN 1.414 nan 8.190 nan 0.000 0.489 52 G N 3.783 112.588 108.800 0.008 0.000 2.179 52 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.260 52 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.260 52 G C 0.024 174.931 174.900 0.011 0.000 0.977 52 G CA 0.339 45.444 45.100 0.007 0.000 0.641 52 G HN 0.710 nan 8.290 nan 0.000 0.533 53 E N -0.229 119.972 120.200 0.002 0.000 2.191 53 E HA 0.631 4.979 4.350 -0.004 0.000 0.274 53 E C 0.055 176.655 176.600 -0.000 0.000 0.948 53 E CA -0.437 55.951 56.400 -0.021 0.000 0.802 53 E CB 2.740 32.388 29.700 -0.086 0.000 1.137 53 E HN 0.847 nan 8.360 nan 0.000 0.397 54 V N -0.417 119.506 119.914 0.015 0.000 3.114 54 V HA 0.546 4.664 4.120 -0.004 0.000 0.308 54 V C -1.558 174.538 176.094 0.002 0.000 1.168 54 V CA -0.917 61.424 62.300 0.069 0.000 1.015 54 V CB 1.198 33.144 31.823 0.205 0.000 1.050 54 V HN 0.569 nan 8.190 nan 0.000 0.433 55 Y N 2.040 122.457 120.300 0.194 0.000 2.446 55 Y HA 0.800 5.348 4.550 -0.004 0.000 0.338 55 Y C 0.100 176.118 175.900 0.197 0.000 1.055 55 Y CA -1.013 57.231 58.100 0.241 0.000 1.101 55 Y CB 2.075 40.700 38.460 0.275 0.000 1.221 55 Y HN 0.611 nan 8.280 nan 0.000 0.460 56 I N 3.600 124.390 120.570 0.366 0.000 2.439 56 I HA 0.364 4.531 4.170 -0.004 0.000 0.283 56 I C -0.780 175.366 176.117 0.049 0.000 1.023 56 I CA -0.695 60.671 61.300 0.109 0.000 1.100 56 I CB 1.630 39.584 38.000 -0.077 0.000 1.238 56 I HN 0.439 nan 8.210 nan 0.000 0.445 57 K N 4.055 124.409 120.400 -0.078 0.000 2.375 57 K HA 0.505 4.822 4.320 -0.004 0.000 0.249 57 K C -0.688 175.793 176.600 -0.198 0.000 0.942 57 K CA -0.504 55.616 56.287 -0.278 0.000 0.806 57 K CB 2.233 34.348 32.500 -0.642 0.000 1.227 57 K HN 0.469 nan 8.250 nan 0.000 0.430 58 S N 1.476 117.060 115.700 -0.193 0.000 2.474 58 S HA 0.035 4.503 4.470 -0.004 0.000 0.276 58 S C 1.108 175.638 174.600 -0.118 0.000 1.227 58 S CA -0.185 57.950 58.200 -0.110 0.000 1.050 58 S CB 0.564 63.736 63.200 -0.045 0.000 0.939 58 S HN 0.716 nan 8.310 nan 0.000 0.490 59 T N 1.965 116.463 114.554 -0.093 0.000 2.995 59 T HA -0.014 4.334 4.350 -0.004 0.000 0.269 59 T C 1.329 175.988 174.700 -0.068 0.000 1.091 59 T CA 1.035 63.085 62.100 -0.084 0.000 1.128 59 T CB -0.240 68.584 68.868 -0.073 0.000 0.891 59 T HN 0.622 nan 8.240 nan 0.000 0.492 60 E N 1.570 121.735 120.200 -0.059 0.000 2.299 60 E HA -0.001 4.346 4.350 -0.004 0.000 0.193 60 E C 1.943 178.546 176.600 0.006 0.000 0.998 60 E CA 1.279 57.649 56.400 -0.049 0.000 0.851 60 E CB -0.003 29.625 29.700 -0.120 0.000 0.795 60 E HN 0.797 nan 8.360 nan 0.000 0.492 61 T N -5.977 108.584 114.554 0.011 0.000 2.993 61 T HA 0.332 4.679 4.350 -0.004 0.000 0.260 61 T C 1.541 176.227 174.700 -0.023 0.000 0.939 61 T CA 0.276 62.388 62.100 0.020 0.000 0.886 61 T CB 0.637 69.540 68.868 0.059 0.000 1.209 61 T HN 0.180 nan 8.240 nan 0.000 0.518 62 G N 1.640 110.392 108.800 -0.081 0.000 2.179 62 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.260 62 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.260 62 G C -0.086 174.699 174.900 -0.191 0.000 0.977 62 G CA 0.157 45.173 45.100 -0.141 0.000 0.641 62 G HN 0.708 nan 8.290 nan 0.000 0.533 63 Q N -0.436 119.295 119.800 -0.115 0.000 2.352 63 Q HA 0.512 4.850 4.340 -0.004 0.000 0.260 63 Q C -0.429 175.480 176.000 -0.153 0.000 0.976 63 Q CA -0.067 55.708 55.803 -0.048 0.000 0.881 63 Q CB 0.582 29.321 28.738 0.002 0.000 1.235 63 Q HN 0.456 nan 8.270 nan 0.000 0.419 64 Y N 0.907 121.200 120.300 -0.012 0.000 2.387 64 Y HA 0.264 4.812 4.550 -0.003 0.000 0.330 64 Y C -0.057 175.825 175.900 -0.030 0.000 1.133 64 Y CA -0.916 57.187 58.100 0.006 0.000 1.152 64 Y CB 0.876 39.355 38.460 0.030 0.000 1.215 64 Y HN 0.500 nan 8.280 nan 0.000 0.466 65 L N 2.924 124.244 121.223 0.162 0.000 2.416 65 L HA 0.621 4.958 4.340 -0.004 0.000 0.272 65 L C -0.273 176.705 176.870 0.179 0.000 1.161 65 L CA 0.257 55.135 54.840 0.064 0.000 0.845 65 L CB -0.192 41.843 42.059 -0.041 0.000 1.119 65 L HN 0.732 nan 8.230 nan 0.000 0.464 66 A N 6.031 128.820 122.820 -0.051 0.000 2.593 66 A HA 0.802 5.119 4.320 -0.004 0.000 0.290 66 A C -1.276 176.332 177.584 0.040 0.000 1.126 66 A CA -0.670 51.305 52.037 -0.103 0.000 0.695 66 A CB 1.478 20.056 19.000 -0.703 0.000 1.290 66 A HN 0.771 nan 8.150 nan 0.000 0.414 67 M N 1.971 121.725 119.600 0.256 0.000 2.267 67 M HA 0.444 4.921 4.480 -0.004 0.000 0.289 67 M C -1.508 175.070 176.300 0.463 0.000 1.043 67 M CA -0.555 54.974 55.300 0.381 0.000 0.928 67 M CB 1.550 34.385 32.600 0.391 0.000 1.613 67 M HN 0.947 nan 8.290 nan 0.000 0.450 68 D N 2.204 122.857 120.400 0.421 0.000 2.411 68 D HA 0.172 4.810 4.640 -0.004 0.000 0.251 68 D C 1.122 177.552 176.300 0.217 0.000 1.201 68 D CA 0.182 54.346 54.000 0.274 0.000 0.996 68 D CB 0.511 41.330 40.800 0.032 0.000 1.101 68 D HN 0.709 nan 8.370 nan 0.000 0.504 69 T N -3.261 111.426 114.554 0.222 0.000 2.977 69 T HA -0.158 4.190 4.350 -0.004 0.000 0.271 69 T C 0.699 175.508 174.700 0.183 0.000 1.105 69 T CA 1.069 63.324 62.100 0.258 0.000 1.116 69 T CB -0.325 68.684 68.868 0.235 0.000 0.878 69 T HN 0.348 nan 8.240 nan 0.000 0.509 70 D N 0.817 121.236 120.400 0.031 0.000 2.350 70 D HA 0.248 4.886 4.640 -0.004 0.000 0.213 70 D C 1.636 177.694 176.300 -0.404 0.000 1.031 70 D CA 0.854 54.813 54.000 -0.068 0.000 0.861 70 D CB 0.181 40.947 40.800 -0.057 0.000 0.926 70 D HN 0.643 nan 8.370 nan 0.000 0.520 71 G N 0.621 109.083 108.800 -0.563 0.000 2.144 71 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.218 71 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.218 71 G C -0.187 174.479 174.900 -0.391 0.000 0.988 71 G CA -0.384 44.148 45.100 -0.946 0.000 0.659 71 G HN 0.119 nan 8.290 nan 0.000 0.522 72 L N 0.923 122.054 121.223 -0.153 0.000 2.307 72 L HA 0.650 4.987 4.340 -0.004 0.000 0.282 72 L C 0.977 177.930 176.870 0.138 0.000 1.051 72 L CA -1.053 53.773 54.840 -0.024 0.000 0.804 72 L CB 1.095 43.149 42.059 -0.009 0.000 1.197 72 L HN 0.125 nan 8.230 nan 0.000 0.431 73 L N 4.433 125.729 121.223 0.122 0.000 2.371 73 L HA 0.418 4.756 4.340 -0.004 0.000 0.272 73 L C -0.402 176.609 176.870 0.235 0.000 1.124 73 L CA -0.408 54.528 54.840 0.161 0.000 0.816 73 L CB 0.474 42.566 42.059 0.055 0.000 1.129 73 L HN 0.629 nan 8.230 nan 0.000 0.448 74 Y N 0.181 120.525 120.300 0.074 0.000 2.689 74 Y HA 0.786 5.334 4.550 -0.004 0.000 0.333 74 Y C -0.245 175.704 175.900 0.082 0.000 1.190 74 Y CA -1.643 56.493 58.100 0.059 0.000 1.063 74 Y CB 1.187 39.678 38.460 0.051 0.000 1.294 74 Y HN 0.451 nan 8.280 nan 0.000 0.466 75 G N 0.884 109.718 108.800 0.056 0.000 2.319 75 G HA2 0.444 4.402 3.960 -0.004 0.000 0.308 75 G HA3 0.444 4.402 3.960 -0.004 0.000 0.308 75 G C -1.199 173.743 174.900 0.070 0.000 1.117 75 G CA -0.612 44.484 45.100 -0.006 0.000 0.903 75 G HN 0.668 nan 8.290 nan 0.000 0.436 76 S N 1.278 116.974 115.700 -0.008 0.000 2.442 76 S HA 0.190 4.657 4.470 -0.004 0.000 0.297 76 S C 1.073 175.789 174.600 0.192 0.000 1.131 76 S CA -0.534 57.743 58.200 0.128 0.000 1.092 76 S CB 1.656 64.896 63.200 0.066 0.000 0.998 76 S HN 0.597 nan 8.310 nan 0.000 0.478 77 Q N 3.114 123.017 119.800 0.172 0.000 2.436 77 Q HA 0.076 4.414 4.340 -0.004 0.000 0.209 77 Q C 0.567 176.676 176.000 0.182 0.000 0.965 77 Q CA 0.857 56.752 55.803 0.154 0.000 0.910 77 Q CB 0.138 28.939 28.738 0.104 0.000 0.980 77 Q HN 0.784 nan 8.270 nan 0.000 0.491 78 T N -2.504 112.140 114.554 0.150 0.000 2.909 78 T HA 0.631 4.979 4.350 -0.004 0.000 0.299 78 T C -2.977 171.630 174.700 -0.156 0.000 1.073 78 T CA -2.272 59.849 62.100 0.037 0.000 0.999 78 T CB 2.187 71.059 68.868 0.007 0.000 1.098 78 T HN -0.174 nan 8.240 nan 0.000 0.477 79 P HA 0.432 nan 4.420 nan 0.000 0.280 79 P C -1.058 176.078 177.300 -0.274 0.000 1.244 79 P CA -0.216 62.439 63.100 -0.740 0.000 0.784 79 P CB 0.607 31.562 31.700 -1.242 0.000 0.913 80 N N -0.411 118.224 118.700 -0.108 0.000 3.179 80 N HA 0.054 4.791 4.740 -0.004 0.000 0.250 80 N C 0.880 176.400 175.510 0.017 0.000 1.507 80 N CA -0.842 52.196 53.050 -0.020 0.000 0.883 80 N CB 0.140 38.626 38.487 -0.002 0.000 1.435 80 N HN 0.330 nan 8.380 nan 0.000 0.532 81 E N -0.186 120.008 120.200 -0.010 0.000 2.147 81 E HA -0.318 4.030 4.350 -0.004 0.000 0.199 81 E C 0.364 176.907 176.600 -0.095 0.000 1.005 81 E CA 1.776 58.141 56.400 -0.058 0.000 0.810 81 E CB -0.446 29.217 29.700 -0.063 0.000 0.736 81 E HN 0.722 nan 8.360 nan 0.000 0.460 82 E N -0.112 120.073 120.200 -0.025 0.000 2.409 82 E HA -0.103 4.244 4.350 -0.004 0.000 0.198 82 E C 1.638 178.164 176.600 -0.124 0.000 1.024 82 E CA 0.922 57.319 56.400 -0.005 0.000 0.861 82 E CB -0.096 29.712 29.700 0.179 0.000 0.788 82 E HN 0.436 nan 8.360 nan 0.000 0.521 83 C N 0.572 119.808 119.300 -0.107 0.000 2.697 83 C HA 0.228 4.686 4.460 -0.004 0.000 0.267 83 C C 1.018 175.834 174.990 -0.290 0.000 1.278 83 C CA -0.564 58.429 59.018 -0.041 0.000 1.708 83 C CB -0.758 27.099 27.740 0.195 0.000 1.860 83 C HN 0.242 nan 8.230 nan 0.000 0.589 84 L N 1.250 122.151 121.223 -0.537 0.000 2.305 84 L HA 0.465 4.802 4.340 -0.004 0.000 0.281 84 L C -0.663 175.704 176.870 -0.838 0.000 1.085 84 L CA 0.220 54.685 54.840 -0.625 0.000 0.813 84 L CB 0.597 42.373 42.059 -0.471 0.000 1.157 84 L HN 0.142 nan 8.230 nan 0.000 0.436 85 F N 2.808 122.705 119.950 -0.088 0.000 2.576 85 F HA 0.492 5.016 4.527 -0.005 0.000 0.313 85 F C -0.288 175.528 175.800 0.028 0.000 1.078 85 F CA -0.698 57.318 58.000 0.027 0.000 0.921 85 F CB 1.669 40.759 39.000 0.151 0.000 1.232 85 F HN 0.124 nan 8.300 nan 0.000 0.459 86 L N 2.119 123.468 121.223 0.210 0.000 2.255 86 L HA 0.353 4.690 4.340 -0.004 0.000 0.289 86 L C 0.014 176.929 176.870 0.074 0.000 1.046 86 L CA -0.374 54.521 54.840 0.092 0.000 0.816 86 L CB 1.015 43.084 42.059 0.017 0.000 1.197 86 L HN 0.632 nan 8.230 nan 0.000 0.427 87 E N 4.841 125.058 120.200 0.028 0.000 2.217 87 E HA 0.180 4.527 4.350 -0.004 0.000 0.279 87 E C -0.760 175.767 176.600 -0.122 0.000 1.068 87 E CA -0.577 55.723 56.400 -0.166 0.000 0.882 87 E CB 0.574 30.257 29.700 -0.029 0.000 1.039 87 E HN 0.384 nan 8.360 nan 0.000 0.418 88 R N 4.128 124.533 120.500 -0.160 0.000 2.480 88 R HA 0.322 4.660 4.340 -0.004 0.000 0.306 88 R C -0.798 175.490 176.300 -0.020 0.000 0.958 88 R CA -1.092 54.990 56.100 -0.031 0.000 0.861 88 R CB 1.168 31.505 30.300 0.062 0.000 1.171 88 R HN 0.466 nan 8.270 nan 0.000 0.445 89 L N 2.788 124.012 121.223 0.002 0.000 2.275 89 L HA 0.311 4.648 4.340 -0.004 0.000 0.288 89 L C 0.057 176.953 176.870 0.044 0.000 1.046 89 L CA 0.064 54.914 54.840 0.017 0.000 0.805 89 L CB 0.871 42.924 42.059 -0.011 0.000 1.193 89 L HN 0.378 nan 8.230 nan 0.000 0.426 90 E N 3.372 123.617 120.200 0.076 0.000 2.319 90 E HA 0.225 4.573 4.350 -0.004 0.000 0.268 90 E C 0.923 177.555 176.600 0.054 0.000 1.050 90 E CA 0.486 56.938 56.400 0.086 0.000 0.878 90 E CB 1.087 30.857 29.700 0.116 0.000 1.066 90 E HN 0.737 nan 8.360 nan 0.000 0.406 91 E N 2.596 122.824 120.200 0.047 0.000 2.171 91 E HA -0.260 4.088 4.350 -0.004 0.000 0.197 91 E C 1.208 177.868 176.600 0.101 0.000 0.997 91 E CA 1.830 58.244 56.400 0.023 0.000 0.810 91 E CB -0.991 28.733 29.700 0.041 0.000 0.738 91 E HN 0.575 nan 8.360 nan 0.000 0.467 92 N N -0.575 118.239 118.700 0.191 0.000 2.635 92 N HA -0.205 4.533 4.740 -0.004 0.000 0.191 92 N C 0.540 176.362 175.510 0.520 0.000 1.155 92 N CA 1.403 54.654 53.050 0.335 0.000 0.927 92 N CB -0.384 38.266 38.487 0.272 0.000 0.976 92 N HN 0.804 nan 8.380 nan 0.000 0.448 93 H N -4.049 115.109 119.070 0.147 0.000 4.035 93 H HA -0.197 4.357 4.556 -0.004 0.000 0.138 93 H C -0.794 174.576 175.328 0.070 0.000 0.736 93 H CA 0.874 56.968 56.048 0.076 0.000 1.252 93 H CB -1.598 28.169 29.762 0.007 0.000 0.742 93 H HN 0.248 nan 8.280 nan 0.000 0.535 94 Y N 2.088 122.493 120.300 0.175 0.000 2.314 94 Y HA 0.254 4.802 4.550 -0.003 0.000 0.334 94 Y C 1.023 176.997 175.900 0.123 0.000 1.266 94 Y CA 0.428 58.625 58.100 0.160 0.000 1.391 94 Y CB 0.603 39.133 38.460 0.117 0.000 1.306 94 Y HN 0.150 nan 8.280 nan 0.000 0.558 95 N N -0.835 118.049 118.700 0.306 0.000 2.328 95 N HA 0.582 5.319 4.740 -0.004 0.000 0.299 95 N C -1.337 174.248 175.510 0.126 0.000 1.179 95 N CA -0.981 52.137 53.050 0.114 0.000 0.793 95 N CB 1.864 40.323 38.487 -0.047 0.000 1.366 95 N HN 0.571 nan 8.380 nan 0.000 0.493 96 T N -1.774 112.739 114.554 -0.067 0.000 2.912 96 T HA 0.514 4.862 4.350 -0.004 0.000 0.288 96 T C -1.351 173.225 174.700 -0.207 0.000 1.030 96 T CA -0.561 61.602 62.100 0.105 0.000 1.020 96 T CB 0.814 69.833 68.868 0.252 0.000 1.056 96 T HN 0.358 nan 8.240 nan 0.000 0.480 97 Y N 1.476 122.003 120.300 0.379 0.000 2.488 97 Y HA 0.499 5.047 4.550 -0.004 0.000 0.330 97 Y C -0.014 176.096 175.900 0.350 0.000 1.013 97 Y CA -1.111 57.139 58.100 0.249 0.000 1.304 97 Y CB 1.007 39.420 38.460 -0.079 0.000 1.098 97 Y HN 0.779 nan 8.280 nan 0.000 0.498 98 I N 1.852 122.607 120.570 0.308 0.000 2.472 98 I HA 0.327 4.495 4.170 -0.004 0.000 0.290 98 I C 0.467 176.710 176.117 0.210 0.000 1.016 98 I CA -0.212 61.044 61.300 -0.074 0.000 1.348 98 I CB 0.995 38.718 38.000 -0.462 0.000 1.417 98 I HN 0.533 nan 8.210 nan 0.000 0.521 99 S N 6.115 121.938 115.700 0.206 0.000 2.515 99 S HA 0.003 4.471 4.470 -0.004 0.000 0.285 99 S C 1.124 175.689 174.600 -0.059 0.000 1.265 99 S CA -0.012 58.277 58.200 0.149 0.000 1.079 99 S CB 0.492 63.882 63.200 0.317 0.000 0.877 99 S HN 0.837 nan 8.310 nan 0.000 0.493 100 K N 4.589 124.862 120.400 -0.211 0.000 2.057 100 K HA -0.119 4.198 4.320 -0.004 0.000 0.207 100 K C 2.081 178.558 176.600 -0.205 0.000 1.049 100 K CA 1.560 57.731 56.287 -0.193 0.000 0.931 100 K CB -0.205 32.161 32.500 -0.223 0.000 0.714 100 K HN 0.725 nan 8.250 nan 0.000 0.440 101 K N -0.382 119.869 120.400 -0.247 0.000 2.097 101 K HA -0.143 4.174 4.320 -0.004 0.000 0.206 101 K C 0.578 176.866 176.600 -0.521 0.000 1.049 101 K CA 1.323 57.392 56.287 -0.363 0.000 0.933 101 K CB 0.061 32.326 32.500 -0.392 0.000 0.717 101 K HN 0.363 nan 8.250 nan 0.000 0.442 102 H N -0.872 118.123 119.070 -0.124 0.000 2.467 102 H HA 0.270 4.824 4.556 -0.004 0.000 0.275 102 H C 0.910 176.071 175.328 -0.279 0.000 1.131 102 H CA 0.313 56.205 56.048 -0.259 0.000 0.989 102 H CB 0.975 30.533 29.762 -0.340 0.000 1.696 102 H HN 0.273 nan 8.280 nan 0.000 0.574 103 A N 1.633 124.364 122.820 -0.147 0.000 1.978 103 A HA -0.210 4.108 4.320 -0.004 0.000 0.220 103 A C 2.386 179.861 177.584 -0.183 0.000 1.170 103 A CA 1.699 53.636 52.037 -0.168 0.000 0.636 103 A CB -0.057 18.852 19.000 -0.152 0.000 0.810 103 A HN 0.446 nan 8.150 nan 0.000 0.448 104 E N 1.180 121.269 120.200 -0.185 0.000 2.153 104 E HA -0.216 4.131 4.350 -0.004 0.000 0.194 104 E C 1.282 177.769 176.600 -0.190 0.000 0.988 104 E CA 1.697 57.997 56.400 -0.166 0.000 0.811 104 E CB -0.476 29.136 29.700 -0.146 0.000 0.746 104 E HN 0.671 nan 8.360 nan 0.000 0.466 105 K N 0.057 120.271 120.400 -0.311 0.000 2.487 105 K HA 0.192 4.510 4.320 -0.004 0.000 0.192 105 K C 0.968 177.452 176.600 -0.194 0.000 1.027 105 K CA 0.486 56.543 56.287 -0.383 0.000 1.054 105 K CB 0.120 32.060 32.500 -0.934 0.000 0.824 105 K HN 0.287 nan 8.250 nan 0.000 0.510 106 G N 1.441 110.157 108.800 -0.141 0.000 2.225 106 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.264 106 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.264 106 G C -0.866 174.144 174.900 0.183 0.000 1.060 106 G CA -0.463 44.622 45.100 -0.026 0.000 0.833 106 G HN 0.199 nan 8.290 nan 0.000 0.498 107 W N 0.076 121.304 121.300 -0.119 0.000 2.481 107 W HA 0.698 5.355 4.660 -0.004 0.000 0.320 107 W C 0.222 176.700 176.519 -0.069 0.000 1.209 107 W CA -1.264 56.078 57.345 -0.006 0.000 1.400 107 W CB -0.581 28.898 29.460 0.033 0.000 1.361 107 W HN 0.118 nan 8.180 nan 0.000 0.456 108 F N 1.202 121.353 119.950 0.334 0.000 2.483 108 F HA 0.464 4.989 4.527 -0.004 0.000 0.329 108 F C 0.483 176.409 175.800 0.210 0.000 1.064 108 F CA -1.227 56.941 58.000 0.281 0.000 0.986 108 F CB 0.724 39.870 39.000 0.245 0.000 1.218 108 F HN -0.316 nan 8.300 nan 0.000 0.484 109 V N 1.472 121.624 119.914 0.397 0.000 2.555 109 V HA 0.645 4.763 4.120 -0.004 0.000 0.286 109 V C 0.367 176.651 176.094 0.315 0.000 1.044 109 V CA 0.067 62.455 62.300 0.147 0.000 1.026 109 V CB 0.557 32.238 31.823 -0.236 0.000 0.981 109 V HN 0.891 nan 8.190 nan 0.000 0.480 110 G N 4.155 113.114 108.800 0.265 0.000 2.646 110 G HA2 0.666 4.624 3.960 -0.004 0.000 0.291 110 G HA3 0.666 4.624 3.960 -0.004 0.000 0.291 110 G C -1.837 173.182 174.900 0.199 0.000 1.445 110 G CA -0.734 44.557 45.100 0.319 0.000 0.814 110 G HN 0.571 nan 8.290 nan 0.000 0.495 111 L N 0.555 121.837 121.223 0.099 0.000 2.381 111 L HA 0.537 4.875 4.340 -0.004 0.000 0.268 111 L C 0.185 176.999 176.870 -0.095 0.000 0.997 111 L CA -1.048 53.779 54.840 -0.021 0.000 0.818 111 L CB 2.519 44.539 42.059 -0.066 0.000 1.310 111 L HN 0.412 nan 8.230 nan 0.000 0.416 112 K N 1.194 121.524 120.400 -0.117 0.000 2.127 112 K HA 0.306 4.623 4.320 -0.004 0.000 0.240 112 K C 0.520 177.042 176.600 -0.130 0.000 1.024 112 K CA -0.770 55.453 56.287 -0.106 0.000 0.918 112 K CB 1.174 33.623 32.500 -0.085 0.000 1.108 112 K HN 0.447 nan 8.250 nan 0.000 0.485 113 K N 1.002 121.356 120.400 -0.076 0.000 2.211 113 K HA -0.176 4.142 4.320 -0.004 0.000 0.204 113 K C 1.131 177.743 176.600 0.020 0.000 1.047 113 K CA 1.767 58.041 56.287 -0.022 0.000 0.935 113 K CB -0.214 32.273 32.500 -0.020 0.000 0.728 113 K HN 0.529 nan 8.250 nan 0.000 0.452 114 N N -0.563 118.096 118.700 -0.068 0.000 2.313 114 N HA 0.035 4.772 4.740 -0.004 0.000 0.207 114 N C 0.887 176.239 175.510 -0.262 0.000 1.141 114 N CA 0.717 53.727 53.050 -0.066 0.000 0.830 114 N CB 0.644 39.108 38.487 -0.039 0.000 1.008 114 N HN 0.207 nan 8.380 nan 0.000 0.481 115 G N -0.906 107.459 108.800 -0.724 0.000 2.304 115 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.252 115 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.252 115 G C 0.153 174.831 174.900 -0.370 0.000 1.014 115 G CA 0.385 44.897 45.100 -0.981 0.000 0.619 115 G HN 0.478 nan 8.290 nan 0.000 0.525 116 S N 0.862 116.430 115.700 -0.220 0.000 2.568 116 S HA 0.399 4.867 4.470 -0.004 0.000 0.282 116 S C 1.149 175.692 174.600 -0.094 0.000 1.338 116 S CA 0.113 58.243 58.200 -0.116 0.000 1.045 116 S CB 0.849 64.002 63.200 -0.079 0.000 0.873 116 S HN 1.522 nan 8.310 nan 0.000 0.516 117 C N 2.913 122.182 119.300 -0.052 0.000 2.539 117 C HA 0.630 5.088 4.460 -0.004 0.000 0.392 117 C C 0.286 175.263 174.990 -0.022 0.000 1.269 117 C CA -1.120 57.885 59.018 -0.023 0.000 2.250 117 C CB -0.512 27.229 27.740 0.000 0.000 2.584 117 C HN 0.868 nan 8.230 nan 0.000 0.589 118 K N 1.628 122.025 120.400 -0.004 0.000 2.126 118 K HA 0.432 4.750 4.320 -0.004 0.000 0.257 118 K C 0.261 176.844 176.600 -0.028 0.000 1.007 118 K CA -0.198 56.084 56.287 -0.009 0.000 0.928 118 K CB 0.588 33.100 32.500 0.020 0.000 1.013 118 K HN 0.813 nan 8.250 nan 0.000 0.473 119 R N 0.955 121.415 120.500 -0.066 0.000 2.486 119 R HA 0.186 4.523 4.340 -0.004 0.000 0.286 119 R C 1.188 177.351 176.300 -0.227 0.000 0.999 119 R CA -0.196 55.811 56.100 -0.155 0.000 0.993 119 R CB 1.323 31.521 30.300 -0.170 0.000 1.084 119 R HN 0.954 nan 8.270 nan 0.000 0.487 120 G N 3.132 111.641 108.800 -0.484 0.000 2.672 120 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.218 120 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.218 120 G C -0.968 173.606 174.900 -0.543 0.000 1.238 120 G CA 0.718 45.345 45.100 -0.789 0.000 0.791 120 G HN 0.488 nan 8.290 nan 0.000 0.606 121 P HA -0.085 nan 4.420 nan 0.000 0.222 121 P C 1.474 178.835 177.300 0.101 0.000 1.142 121 P CA 0.935 64.071 63.100 0.060 0.000 0.788 121 P CB 0.028 31.773 31.700 0.076 0.000 0.767 122 R N -1.041 119.471 120.500 0.020 0.000 2.312 122 R HA 0.125 4.463 4.340 -0.004 0.000 0.205 122 R C 1.047 177.419 176.300 0.120 0.000 0.904 122 R CA 0.470 56.606 56.100 0.061 0.000 1.052 122 R CB -1.023 29.284 30.300 0.011 0.000 1.014 122 R HN 0.293 nan 8.270 nan 0.000 0.503 123 T N -0.968 113.691 114.554 0.175 0.000 2.922 123 T HA 0.346 4.693 4.350 -0.004 0.000 0.285 123 T C -0.229 174.693 174.700 0.370 0.000 1.005 123 T CA -0.388 61.864 62.100 0.254 0.000 1.061 123 T CB 2.037 71.107 68.868 0.337 0.000 1.007 123 T HN 0.144 nan 8.240 nan 0.000 0.502 124 H N 0.959 120.123 119.070 0.157 0.000 3.029 124 H HA 0.180 4.734 4.556 -0.004 0.000 0.358 124 H C -1.667 173.632 175.328 -0.048 0.000 1.129 124 H CA -0.752 55.391 56.048 0.159 0.000 1.230 124 H CB 1.525 31.358 29.762 0.118 0.000 1.827 124 H HN 0.809 nan 8.280 nan 0.000 0.530 125 Y N 3.247 123.350 120.300 -0.328 0.000 2.802 125 Y HA 0.188 4.735 4.550 -0.004 0.000 0.333 125 Y C 1.314 177.224 175.900 0.016 0.000 1.244 125 Y CA 2.383 60.309 58.100 -0.289 0.000 1.558 125 Y CB -0.101 38.291 38.460 -0.113 0.000 1.233 125 Y HN 0.957 nan 8.280 nan 0.000 0.547 126 G N 3.644 112.023 108.800 -0.701 0.000 2.218 126 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.216 126 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.216 126 G C 0.064 174.800 174.900 -0.273 0.000 0.994 126 G CA -0.056 44.764 45.100 -0.467 0.000 0.637 126 G HN 0.615 nan 8.290 nan 0.000 0.505 127 Q N 0.262 119.929 119.800 -0.222 0.000 2.354 127 Q HA 0.490 4.827 4.340 -0.004 0.000 0.244 127 Q C 1.188 177.068 176.000 -0.201 0.000 0.969 127 Q CA -0.047 55.660 55.803 -0.160 0.000 0.885 127 Q CB 0.906 29.587 28.738 -0.094 0.000 1.241 127 Q HN 0.296 nan 8.270 nan 0.000 0.461 128 K N 0.908 121.200 120.400 -0.180 0.000 2.283 128 K HA -0.122 4.196 4.320 -0.004 0.000 0.202 128 K C 1.751 178.213 176.600 -0.230 0.000 1.048 128 K CA 0.978 57.135 56.287 -0.216 0.000 0.948 128 K CB -0.018 32.363 32.500 -0.198 0.000 0.742 128 K HN 0.665 nan 8.250 nan 0.000 0.458 129 A N 1.735 124.451 122.820 -0.174 0.000 2.019 129 A HA -0.122 4.196 4.320 -0.004 0.000 0.219 129 A C 1.967 179.477 177.584 -0.122 0.000 1.164 129 A CA 1.203 53.148 52.037 -0.153 0.000 0.644 129 A CB -0.634 18.320 19.000 -0.076 0.000 0.805 129 A HN 0.475 nan 8.150 nan 0.000 0.449 130 I N -3.176 117.346 120.570 -0.081 0.000 3.812 130 I HA 0.343 4.511 4.170 -0.004 0.000 0.320 130 I C -0.376 175.841 176.117 0.167 0.000 1.276 130 I CA -0.208 61.150 61.300 0.097 0.000 1.164 130 I CB -0.040 37.906 38.000 -0.091 0.000 1.009 130 I HN -0.026 nan 8.210 nan 0.000 0.431 131 L N 1.904 123.075 121.223 -0.086 0.000 2.272 131 L HA 0.512 4.850 4.340 -0.004 0.000 0.289 131 L C -1.118 175.768 176.870 0.028 0.000 1.032 131 L CA -0.347 54.523 54.840 0.050 0.000 0.810 131 L CB 0.963 42.954 42.059 -0.112 0.000 1.205 131 L HN -0.014 nan 8.230 nan 0.000 0.422 132 F N 3.718 123.912 119.950 0.407 0.000 2.529 132 F HA 0.461 4.985 4.527 -0.004 0.000 0.320 132 F C -0.347 175.636 175.800 0.304 0.000 1.118 132 F CA -0.734 57.502 58.000 0.394 0.000 0.915 132 F CB 1.900 41.094 39.000 0.324 0.000 1.161 132 F HN 0.174 nan 8.300 nan 0.000 0.445 133 L N 6.579 127.951 121.223 0.247 0.000 2.265 133 L HA 0.637 4.975 4.340 -0.004 0.000 0.289 133 L C -2.581 174.361 176.870 0.120 0.000 1.033 133 L CA -2.391 52.358 54.840 -0.152 0.000 0.814 133 L CB 0.931 42.561 42.059 -0.715 0.000 1.203 133 L HN 0.194 nan 8.230 nan 0.000 0.423 134 P HA 0.272 nan 4.420 nan 0.000 0.282 134 P C -1.157 176.189 177.300 0.077 0.000 1.274 134 P CA 0.120 63.301 63.100 0.135 0.000 0.770 134 P CB 0.624 32.404 31.700 0.133 0.000 0.867 135 L N 5.815 127.093 121.223 0.092 0.000 2.333 135 L HA 0.593 4.931 4.340 -0.004 0.000 0.269 135 L C -2.210 174.672 176.870 0.020 0.000 1.010 135 L CA -2.923 51.943 54.840 0.044 0.000 0.818 135 L CB 1.903 44.002 42.059 0.065 0.000 1.306 135 L HN 0.116 nan 8.230 nan 0.000 0.430 136 P HA 0.143 nan 4.420 nan 0.000 0.272 136 P C -0.549 176.727 177.300 -0.040 0.000 1.230 136 P CA -0.242 62.848 63.100 -0.016 0.000 0.788 136 P CB 0.850 32.539 31.700 -0.018 0.000 0.949 137 V N 0.000 119.886 119.914 -0.046 0.000 2.409 137 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 137 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 137 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556