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 1k5u_1_C DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENGYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVS 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 56.289 56.287 0.004 0.000 0.838 10 K CB 0.000 32.503 32.500 0.005 0.000 1.064 11 P HA 0.551 nan 4.420 nan 0.000 0.273 11 P C -0.773 176.525 177.300 -0.003 0.000 1.250 11 P CA -0.220 62.873 63.100 -0.013 0.000 0.793 11 P CB 0.475 32.156 31.700 -0.031 0.000 1.011 12 K N -0.397 120.003 120.400 0.001 0.000 2.509 12 K HA 0.589 4.909 4.320 0.000 0.000 0.266 12 K C -0.949 175.669 176.600 0.031 0.000 0.987 12 K CA -0.826 55.476 56.287 0.025 0.000 0.868 12 K CB 1.622 34.154 32.500 0.054 0.000 1.421 12 K HN 0.254 nan 8.250 nan 0.000 0.444 13 L N 2.616 123.888 121.223 0.081 0.000 2.287 13 L HA 0.420 4.760 4.340 0.000 0.000 0.287 13 L C -0.670 176.393 176.870 0.322 0.000 1.022 13 L CA -0.787 54.144 54.840 0.151 0.000 0.814 13 L CB 0.823 42.925 42.059 0.071 0.000 1.217 13 L HN 0.362 nan 8.230 nan 0.000 0.420 14 L N 4.382 125.792 121.223 0.312 0.000 2.312 14 L HA 0.221 4.561 4.340 0.000 0.000 0.287 14 L C -0.569 176.651 176.870 0.583 0.000 1.091 14 L CA -0.277 54.773 54.840 0.351 0.000 0.846 14 L CB 0.032 42.101 42.059 0.018 0.000 1.219 14 L HN 0.464 nan 8.230 nan 0.000 0.439 15 Y N 3.792 124.340 120.300 0.413 0.000 2.336 15 Y HA 0.224 4.774 4.550 0.000 0.000 0.335 15 Y C -0.063 175.855 175.900 0.030 0.000 1.046 15 Y CA -0.540 57.648 58.100 0.147 0.000 1.198 15 Y CB 1.197 39.707 38.460 0.083 0.000 1.182 15 Y HN 0.544 nan 8.280 nan 0.000 0.502 16 C N 6.842 125.570 119.300 -0.953 0.000 2.251 16 C HA 0.316 4.776 4.460 0.000 0.000 0.323 16 C C 1.392 175.694 174.990 -1.147 0.000 1.241 16 C CA 0.110 58.454 59.018 -1.123 0.000 1.601 16 C CB -1.045 26.045 27.740 -1.085 0.000 2.251 16 C HN 1.052 nan 8.230 nan 0.000 0.488 17 S N 4.393 119.610 115.700 -0.805 0.000 2.442 17 S HA -0.175 4.295 4.470 0.000 0.000 0.236 17 S C 1.675 176.034 174.600 -0.401 0.000 1.007 17 S CA 1.568 59.478 58.200 -0.483 0.000 0.965 17 S CB -0.443 62.596 63.200 -0.268 0.000 0.773 17 S HN 0.877 nan 8.310 nan 0.000 0.504 18 N N 2.889 121.315 118.700 -0.457 0.000 2.005 18 N HA -0.085 4.655 4.740 0.000 0.000 0.199 18 N C 1.583 176.971 175.510 -0.204 0.000 1.054 18 N CA 2.261 55.121 53.050 -0.316 0.000 0.864 18 N CB -1.069 37.221 38.487 -0.330 0.000 1.063 18 N HN 0.524 nan 8.380 nan 0.000 0.428 19 G N -3.101 105.611 108.800 -0.147 0.000 3.192 19 G HA2 0.366 4.327 3.960 0.000 0.000 0.239 19 G HA3 0.366 4.327 3.960 0.000 0.000 0.239 19 G C 0.566 175.371 174.900 -0.159 0.000 1.084 19 G CA 0.349 45.454 45.100 0.008 0.000 0.784 19 G HN 0.729 nan 8.290 nan 0.000 0.540 20 G N 0.064 108.665 108.800 -0.332 0.000 2.171 20 G HA2 -0.217 3.743 3.960 0.000 0.000 0.238 20 G HA3 -0.217 3.743 3.960 0.000 0.000 0.238 20 G C -0.109 174.440 174.900 -0.585 0.000 1.039 20 G CA 0.104 44.943 45.100 -0.434 0.000 0.759 20 G HN 0.704 nan 8.290 nan 0.000 0.501 21 H N -1.310 117.451 119.070 -0.515 0.000 2.525 21 H HA 0.712 5.268 4.556 0.000 0.000 0.340 21 H C -0.197 174.881 175.328 -0.417 0.000 1.168 21 H CA -0.631 55.206 56.048 -0.352 0.000 1.247 21 H CB 0.809 30.474 29.762 -0.161 0.000 1.568 21 H HN 0.112 nan 8.280 nan 0.000 0.536 22 F N 1.270 121.347 119.950 0.212 0.000 2.420 22 F HA 0.182 4.709 4.527 0.000 0.000 0.342 22 F C -0.022 175.883 175.800 0.175 0.000 1.113 22 F CA -0.921 57.203 58.000 0.207 0.000 1.059 22 F CB 0.747 39.852 39.000 0.175 0.000 1.128 22 F HN 0.275 nan 8.300 nan 0.000 0.475 23 L N 4.708 126.142 121.223 0.351 0.000 2.490 23 L HA 0.197 4.537 4.340 0.000 0.000 0.274 23 L C 0.019 176.979 176.870 0.151 0.000 1.201 23 L CA 0.448 55.404 54.840 0.194 0.000 0.869 23 L CB 0.080 42.166 42.059 0.045 0.000 1.123 23 L HN 0.712 nan 8.230 nan 0.000 0.484 24 R N 5.738 126.302 120.500 0.106 0.000 2.502 24 R HA 0.482 4.822 4.340 0.000 0.000 0.298 24 R C -1.452 174.875 176.300 0.046 0.000 1.018 24 R CA -0.587 55.572 56.100 0.098 0.000 0.899 24 R CB 0.770 31.149 30.300 0.132 0.000 1.181 24 R HN 0.717 nan 8.270 nan 0.000 0.444 25 I N 6.539 127.131 120.570 0.036 0.000 2.301 25 I HA 0.192 4.362 4.170 0.000 0.000 0.292 25 I C 0.212 176.305 176.117 -0.040 0.000 1.046 25 I CA -0.517 60.785 61.300 0.003 0.000 1.282 25 I CB 0.997 38.995 38.000 -0.004 0.000 1.409 25 I HN 0.446 nan 8.210 nan 0.000 0.484 26 L N 8.217 129.384 121.223 -0.093 0.000 2.456 26 L HA 0.253 4.593 4.340 0.000 0.000 0.257 26 L C -1.213 175.552 176.870 -0.175 0.000 1.162 26 L CA -1.462 53.242 54.840 -0.226 0.000 0.808 26 L CB 0.379 42.340 42.059 -0.162 0.000 1.136 26 L HN 0.340 nan 8.230 nan 0.000 0.466 27 P HA -0.148 nan 4.420 nan 0.000 0.218 27 P C 0.444 177.722 177.300 -0.037 0.000 1.149 27 P CA 1.032 64.070 63.100 -0.104 0.000 0.817 27 P CB -0.059 31.587 31.700 -0.090 0.000 0.785 28 D N -1.827 118.549 120.400 -0.041 0.000 2.324 28 D HA 0.107 4.747 4.640 0.000 0.000 0.235 28 D C 1.397 177.710 176.300 0.021 0.000 1.095 28 D CA 0.446 54.443 54.000 -0.006 0.000 0.871 28 D CB -0.942 39.851 40.800 -0.011 0.000 0.906 28 D HN 0.236 nan 8.370 nan 0.000 0.522 29 G N -0.692 108.128 108.800 0.033 0.000 2.176 29 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 29 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 29 G C 0.476 175.435 174.900 0.097 0.000 0.979 29 G CA 0.308 45.462 45.100 0.090 0.000 0.641 29 G HN 0.472 nan 8.290 nan 0.000 0.530 30 T N 0.619 115.199 114.554 0.043 0.000 2.913 30 T HA 0.517 4.867 4.350 0.000 0.000 0.297 30 T C 0.211 174.926 174.700 0.025 0.000 1.029 30 T CA 0.277 62.398 62.100 0.036 0.000 1.104 30 T CB 2.144 71.014 68.868 0.004 0.000 0.964 30 T HN 0.551 nan 8.240 nan 0.000 0.532 31 V N 4.231 124.164 119.914 0.032 0.000 2.588 31 V HA 0.602 4.722 4.120 0.000 0.000 0.304 31 V C -0.417 175.682 176.094 0.008 0.000 1.042 31 V CA -0.748 61.562 62.300 0.018 0.000 0.877 31 V CB 1.925 33.760 31.823 0.019 0.000 0.996 31 V HN 1.102 nan 8.190 nan 0.000 0.425 32 D N 2.939 123.344 120.400 0.008 0.000 3.309 32 D HA 0.631 5.271 4.640 0.000 0.000 0.335 32 D C -0.249 176.064 176.300 0.022 0.000 1.393 32 D CA -0.090 53.908 54.000 -0.002 0.000 0.963 32 D CB 1.458 42.253 40.800 -0.009 0.000 1.431 32 D HN 0.773 nan 8.370 nan 0.000 0.583 33 G N -1.688 107.115 108.800 0.006 0.000 2.612 33 G HA2 0.548 4.508 3.960 0.000 0.000 0.298 33 G HA3 0.548 4.508 3.960 0.000 0.000 0.298 33 G C -1.511 173.516 174.900 0.212 0.000 1.336 33 G CA -0.474 44.678 45.100 0.086 0.000 0.953 33 G HN 0.535 nan 8.290 nan 0.000 0.482 34 T N -0.681 114.076 114.554 0.338 0.000 2.933 34 T HA 0.408 4.758 4.350 0.000 0.000 0.305 34 T C 0.831 175.729 174.700 0.331 0.000 1.092 34 T CA -0.629 61.675 62.100 0.340 0.000 1.008 34 T CB 1.585 70.600 68.868 0.245 0.000 1.102 34 T HN 0.423 nan 8.240 nan 0.000 0.469 35 R N 1.430 122.029 120.500 0.164 0.000 2.275 35 R HA 0.095 4.436 4.340 0.000 0.000 0.199 35 R C -0.047 176.425 176.300 0.287 0.000 0.989 35 R CA 0.143 56.281 56.100 0.064 0.000 1.016 35 R CB 0.049 30.268 30.300 -0.134 0.000 0.918 35 R HN 0.557 nan 8.270 nan 0.000 0.473 36 D N 1.023 121.575 120.400 0.253 0.000 2.338 36 D HA -0.017 4.623 4.640 0.000 0.000 0.255 36 D C 0.947 177.320 176.300 0.121 0.000 1.237 36 D CA 0.046 54.151 54.000 0.175 0.000 0.883 36 D CB 0.817 41.678 40.800 0.102 0.000 1.087 36 D HN -0.087 nan 8.370 nan 0.000 0.485 37 R N 2.298 122.809 120.500 0.018 0.000 2.189 37 R HA -0.101 4.239 4.340 0.000 0.000 0.218 37 R C 1.395 177.545 176.300 -0.251 0.000 1.074 37 R CA 1.280 57.183 56.100 -0.328 0.000 0.991 37 R CB 0.077 30.254 30.300 -0.205 0.000 0.883 37 R HN 0.523 nan 8.270 nan 0.000 0.457 38 S N -0.396 115.237 115.700 -0.112 0.000 2.558 38 S HA -0.043 4.427 4.470 0.000 0.000 0.217 38 S C 0.468 175.017 174.600 -0.086 0.000 0.975 38 S CA -0.277 57.867 58.200 -0.094 0.000 0.912 38 S CB -0.013 63.154 63.200 -0.055 0.000 0.776 38 S HN 0.223 nan 8.310 nan 0.000 0.526 39 D N 2.813 123.175 120.400 -0.065 0.000 2.520 39 D HA -0.077 4.564 4.640 0.000 0.000 0.243 39 D C 1.335 177.575 176.300 -0.100 0.000 1.160 39 D CA 0.282 54.262 54.000 -0.033 0.000 0.877 39 D CB 0.856 41.685 40.800 0.050 0.000 1.150 39 D HN 0.683 nan 8.370 nan 0.000 0.494 40 Q N 2.871 122.565 119.800 -0.177 0.000 2.291 40 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 40 Q C 0.878 176.667 176.000 -0.352 0.000 0.976 40 Q CA 1.375 57.002 55.803 -0.292 0.000 0.875 40 Q CB -0.330 28.185 28.738 -0.372 0.000 0.927 40 Q HN 0.646 nan 8.270 nan 0.000 0.450 41 H N 0.902 119.961 119.070 -0.018 0.000 2.551 41 H HA 0.128 4.684 4.556 0.000 0.000 0.266 41 H C 1.760 177.081 175.328 -0.012 0.000 0.977 41 H CA 0.885 56.926 56.048 -0.012 0.000 1.163 41 H CB 0.061 29.825 29.762 0.003 0.000 1.381 41 H HN 0.516 nan 8.280 nan 0.000 0.581 42 I N -1.584 119.010 120.570 0.040 0.000 3.578 42 I HA 0.036 4.206 4.170 0.000 0.000 0.295 42 I C -0.052 176.052 176.117 -0.022 0.000 1.280 42 I CA 0.195 61.512 61.300 0.027 0.000 1.347 42 I CB 0.045 38.055 38.000 0.018 0.000 1.051 42 I HN 0.035 nan 8.210 nan 0.000 0.460 43 Q N 3.425 123.194 119.800 -0.052 0.000 2.402 43 Q HA 0.471 4.811 4.340 0.000 0.000 0.238 43 Q C -0.895 175.075 176.000 -0.051 0.000 1.126 43 Q CA -0.007 55.760 55.803 -0.061 0.000 0.904 43 Q CB 1.037 29.727 28.738 -0.079 0.000 1.357 43 Q HN 0.504 nan 8.270 nan 0.000 0.491 44 L N 1.550 122.745 121.223 -0.046 0.000 2.334 44 L HA 0.440 4.781 4.340 0.000 0.000 0.275 44 L C -0.019 176.819 176.870 -0.052 0.000 1.036 44 L CA -0.751 54.053 54.840 -0.062 0.000 0.807 44 L CB 1.355 43.366 42.059 -0.081 0.000 1.231 44 L HN 0.456 nan 8.230 nan 0.000 0.438 45 Q N 2.311 122.074 119.800 -0.061 0.000 2.348 45 Q HA 0.437 4.777 4.340 0.000 0.000 0.265 45 Q C -1.377 174.621 176.000 -0.003 0.000 0.998 45 Q CA -0.924 54.859 55.803 -0.032 0.000 0.831 45 Q CB 1.652 30.366 28.738 -0.039 0.000 1.251 45 Q HN 0.446 nan 8.270 nan 0.000 0.456 46 L N 1.958 123.194 121.223 0.023 0.000 2.395 46 L HA 0.402 4.742 4.340 0.000 0.000 0.269 46 L C -0.004 176.931 176.870 0.108 0.000 1.133 46 L CA 0.448 55.329 54.840 0.068 0.000 0.812 46 L CB 1.695 43.798 42.059 0.074 0.000 1.125 46 L HN 0.484 nan 8.230 nan 0.000 0.452 47 S N 1.590 117.395 115.700 0.176 0.000 2.668 47 S HA 0.770 5.240 4.470 0.000 0.000 0.277 47 S C -0.776 173.962 174.600 0.230 0.000 1.170 47 S CA -0.650 57.661 58.200 0.184 0.000 0.994 47 S CB 1.112 64.424 63.200 0.188 0.000 1.051 47 S HN 0.754 nan 8.310 nan 0.000 0.484 48 A N 3.888 126.809 122.820 0.167 0.000 2.376 48 A HA 0.457 4.777 4.320 0.000 0.000 0.298 48 A C 0.868 178.550 177.584 0.164 0.000 1.271 48 A CA -0.213 51.918 52.037 0.157 0.000 0.926 48 A CB 0.152 19.219 19.000 0.111 0.000 1.141 48 A HN 0.942 nan 8.150 nan 0.000 0.539 49 E N 2.917 123.241 120.200 0.207 0.000 1.999 49 E HA 0.027 4.378 4.350 0.000 0.000 0.198 49 E C 0.870 177.538 176.600 0.112 0.000 0.960 49 E CA 1.565 58.084 56.400 0.199 0.000 0.870 49 E CB -0.129 29.728 29.700 0.261 0.000 0.827 49 E HN 0.546 nan 8.360 nan 0.000 0.511 50 S N -0.591 115.158 115.700 0.082 0.000 2.694 50 S HA 0.365 4.835 4.470 0.000 0.000 0.278 50 S C -0.636 173.993 174.600 0.049 0.000 1.152 50 S CA -0.581 57.650 58.200 0.051 0.000 1.010 50 S CB 1.237 64.454 63.200 0.029 0.000 1.104 50 S HN 0.241 nan 8.310 nan 0.000 0.547 51 V N 1.824 121.759 119.914 0.036 0.000 2.540 51 V HA 0.353 4.473 4.120 0.000 0.000 0.297 51 V C 1.593 177.710 176.094 0.037 0.000 1.024 51 V CA 1.073 63.395 62.300 0.036 0.000 1.105 51 V CB -0.410 31.429 31.823 0.027 0.000 0.938 51 V HN 1.233 nan 8.190 nan 0.000 0.482 52 G N 3.729 112.557 108.800 0.048 0.000 2.328 52 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 52 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 52 G C 0.135 175.076 174.900 0.068 0.000 1.014 52 G CA 0.415 45.546 45.100 0.051 0.000 0.620 52 G HN 0.735 nan 8.290 nan 0.000 0.530 53 E N 0.497 120.732 120.200 0.058 0.000 2.289 53 E HA 0.502 4.852 4.350 0.000 0.000 0.278 53 E C 0.324 176.980 176.600 0.094 0.000 1.032 53 E CA 0.069 56.501 56.400 0.053 0.000 0.854 53 E CB 2.099 31.802 29.700 0.004 0.000 1.046 53 E HN 0.959 nan 8.360 nan 0.000 0.409 54 V N 0.421 120.407 119.914 0.119 0.000 3.114 54 V HA 0.510 4.630 4.120 0.000 0.000 0.308 54 V C -1.423 174.759 176.094 0.147 0.000 1.168 54 V CA -0.989 61.417 62.300 0.178 0.000 1.015 54 V CB 1.135 33.095 31.823 0.228 0.000 1.050 54 V HN 0.554 nan 8.190 nan 0.000 0.433 55 Y N 1.957 122.370 120.300 0.188 0.000 2.420 55 Y HA 0.758 5.308 4.550 0.000 0.000 0.334 55 Y C 0.282 176.277 175.900 0.159 0.000 1.094 55 Y CA -0.778 57.465 58.100 0.238 0.000 1.126 55 Y CB 2.058 40.698 38.460 0.301 0.000 1.217 55 Y HN 0.581 nan 8.280 nan 0.000 0.462 56 I N 3.686 124.434 120.570 0.297 0.000 2.495 56 I HA 0.290 4.461 4.170 0.000 0.000 0.277 56 I C -0.629 175.491 176.117 0.005 0.000 1.045 56 I CA -0.668 60.659 61.300 0.045 0.000 1.135 56 I CB 1.106 39.000 38.000 -0.176 0.000 1.241 56 I HN 0.420 nan 8.210 nan 0.000 0.469 57 K N 3.611 123.954 120.400 -0.095 0.000 2.138 57 K HA 0.397 4.717 4.320 0.000 0.000 0.263 57 K C -0.095 176.380 176.600 -0.208 0.000 0.965 57 K CA -0.392 55.707 56.287 -0.313 0.000 0.868 57 K CB 1.852 34.010 32.500 -0.570 0.000 1.083 57 K HN 0.451 nan 8.250 nan 0.000 0.443 58 S N 2.186 117.765 115.700 -0.202 0.000 2.405 58 S HA -0.001 4.469 4.470 0.000 0.000 0.291 58 S C 1.344 175.878 174.600 -0.110 0.000 1.137 58 S CA -0.242 57.895 58.200 -0.105 0.000 1.061 58 S CB 0.326 63.499 63.200 -0.044 0.000 1.001 58 S HN 0.762 nan 8.310 nan 0.000 0.507 59 T N 2.575 117.076 114.554 -0.090 0.000 2.720 59 T HA -0.175 4.175 4.350 0.000 0.000 0.268 59 T C 1.505 176.167 174.700 -0.063 0.000 1.037 59 T CA 1.559 63.610 62.100 -0.080 0.000 1.144 59 T CB -0.477 68.351 68.868 -0.068 0.000 0.864 59 T HN 0.625 nan 8.240 nan 0.000 0.444 60 E N 1.788 121.957 120.200 -0.052 0.000 2.031 60 E HA -0.118 4.232 4.350 0.000 0.000 0.193 60 E C 2.371 178.971 176.600 0.001 0.000 0.994 60 E CA 2.292 58.667 56.400 -0.041 0.000 0.800 60 E CB -0.636 29.012 29.700 -0.087 0.000 0.752 60 E HN 0.799 nan 8.360 nan 0.000 0.447 61 T N -4.437 110.133 114.554 0.028 0.000 3.022 61 T HA 0.323 4.673 4.350 0.000 0.000 0.250 61 T C 1.481 176.176 174.700 -0.009 0.000 1.060 61 T CA 0.626 62.745 62.100 0.033 0.000 1.013 61 T CB 0.418 69.328 68.868 0.070 0.000 0.982 61 T HN 0.374 nan 8.240 nan 0.000 0.508 62 G N 1.183 109.945 108.800 -0.063 0.000 2.179 62 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 62 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 62 G C -0.136 174.671 174.900 -0.156 0.000 0.977 62 G CA 0.122 45.154 45.100 -0.114 0.000 0.641 62 G HN 0.689 nan 8.290 nan 0.000 0.533 63 Q N -0.555 119.184 119.800 -0.101 0.000 2.327 63 Q HA 0.543 4.883 4.340 0.000 0.000 0.254 63 Q C -0.513 175.395 176.000 -0.153 0.000 0.952 63 Q CA -0.278 55.502 55.803 -0.038 0.000 0.884 63 Q CB 0.673 29.424 28.738 0.021 0.000 1.224 63 Q HN 0.429 nan 8.270 nan 0.000 0.422 64 Y N 1.040 121.357 120.300 0.029 0.000 2.334 64 Y HA 0.257 4.807 4.550 0.000 0.000 0.328 64 Y C -0.059 175.836 175.900 -0.008 0.000 1.130 64 Y CA -0.842 57.288 58.100 0.050 0.000 1.163 64 Y CB 0.886 39.415 38.460 0.115 0.000 1.207 64 Y HN 0.512 nan 8.280 nan 0.000 0.471 65 L N 3.292 124.608 121.223 0.156 0.000 2.416 65 L HA 0.629 4.969 4.340 0.000 0.000 0.272 65 L C -0.309 176.658 176.870 0.161 0.000 1.161 65 L CA 0.297 55.168 54.840 0.051 0.000 0.845 65 L CB -0.037 41.965 42.059 -0.095 0.000 1.119 65 L HN 0.727 nan 8.230 nan 0.000 0.464 66 A N 6.190 128.965 122.820 -0.074 0.000 2.587 66 A HA 0.729 5.049 4.320 0.000 0.000 0.293 66 A C -1.235 176.330 177.584 -0.033 0.000 1.087 66 A CA -0.677 51.253 52.037 -0.178 0.000 0.692 66 A CB 1.470 20.011 19.000 -0.764 0.000 1.291 66 A HN 0.772 nan 8.150 nan 0.000 0.407 67 M N 2.618 122.318 119.600 0.165 0.000 2.142 67 M HA 0.385 4.865 4.480 0.000 0.000 0.299 67 M C -1.034 175.529 176.300 0.438 0.000 0.960 67 M CA -0.620 54.887 55.300 0.344 0.000 0.920 67 M CB 1.129 33.958 32.600 0.382 0.000 1.541 67 M HN 0.976 nan 8.290 nan 0.000 0.429 68 D N 2.340 123.035 120.400 0.492 0.000 2.372 68 D HA -0.006 4.634 4.640 0.000 0.000 0.243 68 D C 0.751 177.242 176.300 0.318 0.000 1.297 68 D CA -0.048 54.171 54.000 0.365 0.000 0.958 68 D CB 0.353 41.228 40.800 0.125 0.000 1.114 68 D HN 0.596 nan 8.370 nan 0.000 0.496 69 T N -1.553 113.162 114.554 0.269 0.000 2.977 69 T HA -0.130 4.220 4.350 0.000 0.000 0.271 69 T C 0.555 175.388 174.700 0.222 0.000 1.105 69 T CA 1.140 63.395 62.100 0.258 0.000 1.116 69 T CB -0.419 68.565 68.868 0.193 0.000 0.878 69 T HN 0.343 nan 8.240 nan 0.000 0.509 70 D N -0.219 120.249 120.400 0.113 0.000 2.340 70 D HA 0.236 4.876 4.640 0.000 0.000 0.217 70 D C 1.469 177.591 176.300 -0.297 0.000 1.081 70 D CA 0.632 54.630 54.000 -0.004 0.000 0.842 70 D CB 0.226 41.016 40.800 -0.017 0.000 0.934 70 D HN 0.527 nan 8.370 nan 0.000 0.511 71 G N 1.279 109.815 108.800 -0.440 0.000 2.162 71 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 71 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 71 G C 0.291 175.016 174.900 -0.292 0.000 0.976 71 G CA -0.169 44.438 45.100 -0.822 0.000 0.655 71 G HN 0.326 nan 8.290 nan 0.000 0.533 72 L N 0.758 121.930 121.223 -0.086 0.000 2.290 72 L HA 0.498 4.838 4.340 0.000 0.000 0.284 72 L C 1.089 178.066 176.870 0.178 0.000 1.078 72 L CA -0.775 54.077 54.840 0.021 0.000 0.815 72 L CB 1.118 43.189 42.059 0.021 0.000 1.162 72 L HN 0.036 nan 8.230 nan 0.000 0.435 73 L N 4.451 125.765 121.223 0.151 0.000 2.397 73 L HA 0.326 4.666 4.340 0.000 0.000 0.271 73 L C -0.499 176.532 176.870 0.267 0.000 1.148 73 L CA -0.193 54.762 54.840 0.192 0.000 0.825 73 L CB 0.590 42.704 42.059 0.092 0.000 1.117 73 L HN 0.511 nan 8.230 nan 0.000 0.456 74 Y N 0.398 120.757 120.300 0.098 0.000 2.670 74 Y HA 0.707 5.258 4.550 0.000 0.000 0.334 74 Y C -0.311 175.649 175.900 0.099 0.000 1.185 74 Y CA -1.537 56.609 58.100 0.077 0.000 1.053 74 Y CB 1.169 39.669 38.460 0.066 0.000 1.298 74 Y HN 0.444 nan 8.280 nan 0.000 0.459 75 G N 1.095 109.978 108.800 0.139 0.000 2.329 75 G HA2 0.437 4.397 3.960 0.000 0.000 0.309 75 G HA3 0.437 4.397 3.960 0.000 0.000 0.309 75 G C -1.114 173.889 174.900 0.171 0.000 1.110 75 G CA -0.543 44.597 45.100 0.067 0.000 0.923 75 G HN 0.680 nan 8.290 nan 0.000 0.430 76 S N 1.672 117.420 115.700 0.080 0.000 2.457 76 S HA 0.191 4.661 4.470 0.000 0.000 0.289 76 S C 1.254 175.997 174.600 0.238 0.000 1.163 76 S CA -0.684 57.640 58.200 0.207 0.000 1.078 76 S CB 1.162 64.437 63.200 0.125 0.000 0.987 76 S HN 0.569 nan 8.310 nan 0.000 0.482 77 Q N 2.133 122.054 119.800 0.203 0.000 2.364 77 Q HA -0.012 4.328 4.340 0.000 0.000 0.209 77 Q C 0.826 176.956 176.000 0.217 0.000 0.977 77 Q CA 0.882 56.792 55.803 0.178 0.000 0.885 77 Q CB -0.215 28.596 28.738 0.122 0.000 0.941 77 Q HN 0.867 nan 8.270 nan 0.000 0.464 78 T N -2.256 112.410 114.554 0.186 0.000 2.916 78 T HA 0.490 4.840 4.350 0.000 0.000 0.305 78 T C -2.961 171.675 174.700 -0.107 0.000 1.119 78 T CA -2.254 59.896 62.100 0.083 0.000 1.008 78 T CB 2.771 71.664 68.868 0.041 0.000 1.129 78 T HN -0.252 nan 8.240 nan 0.000 0.480 79 P HA 0.304 nan 4.420 nan 0.000 0.267 79 P C -0.803 176.400 177.300 -0.163 0.000 1.201 79 P CA 0.014 62.735 63.100 -0.631 0.000 0.775 79 P CB 0.151 31.392 31.700 -0.766 0.000 0.854 80 N N -2.027 116.659 118.700 -0.024 0.000 3.265 80 N HA 0.020 4.760 4.740 0.000 0.000 0.235 80 N C 0.459 175.952 175.510 -0.028 0.000 1.343 80 N CA -0.813 52.237 53.050 -0.000 0.000 0.904 80 N CB 0.016 38.516 38.487 0.020 0.000 1.492 80 N HN 0.356 nan 8.380 nan 0.000 0.504 81 E N -0.297 119.874 120.200 -0.048 0.000 2.233 81 E HA -0.274 4.077 4.350 0.000 0.000 0.199 81 E C 0.337 176.828 176.600 -0.182 0.000 1.004 81 E CA 1.692 58.025 56.400 -0.112 0.000 0.819 81 E CB 0.062 29.708 29.700 -0.091 0.000 0.738 81 E HN 0.667 nan 8.360 nan 0.000 0.478 82 E N -0.924 119.203 120.200 -0.122 0.000 2.435 82 E HA -0.067 4.283 4.350 0.000 0.000 0.195 82 E C 1.747 178.184 176.600 -0.272 0.000 1.029 82 E CA 0.364 56.683 56.400 -0.135 0.000 0.865 82 E CB 0.196 29.938 29.700 0.069 0.000 0.833 82 E HN 0.383 nan 8.360 nan 0.000 0.510 83 C N 0.970 120.132 119.300 -0.230 0.000 2.514 83 C HA 0.105 4.565 4.460 0.000 0.000 0.271 83 C C 0.975 175.724 174.990 -0.402 0.000 1.399 83 C CA -0.459 58.461 59.018 -0.164 0.000 1.765 83 C CB -0.469 27.306 27.740 0.058 0.000 1.893 83 C HN 0.268 nan 8.230 nan 0.000 0.531 84 L N 1.208 122.063 121.223 -0.614 0.000 2.380 84 L HA 0.380 4.720 4.340 0.000 0.000 0.273 84 L C -0.548 175.957 176.870 -0.609 0.000 1.138 84 L CA 1.033 55.519 54.840 -0.590 0.000 0.832 84 L CB -0.276 41.511 42.059 -0.454 0.000 1.124 84 L HN 0.188 nan 8.230 nan 0.000 0.454 85 F N 2.324 122.201 119.950 -0.121 0.000 2.588 85 F HA 0.441 4.968 4.527 0.000 0.000 0.310 85 F C -0.084 175.749 175.800 0.054 0.000 1.082 85 F CA -0.687 57.321 58.000 0.014 0.000 0.929 85 F CB 1.690 40.756 39.000 0.110 0.000 1.254 85 F HN 0.129 nan 8.300 nan 0.000 0.455 86 L N 2.434 123.801 121.223 0.238 0.000 2.261 86 L HA 0.351 4.691 4.340 0.000 0.000 0.289 86 L C 0.036 176.973 176.870 0.112 0.000 1.059 86 L CA -0.258 54.661 54.840 0.132 0.000 0.816 86 L CB 0.917 43.010 42.059 0.056 0.000 1.191 86 L HN 0.652 nan 8.230 nan 0.000 0.431 87 E N 4.872 125.106 120.200 0.057 0.000 2.259 87 E HA 0.331 4.681 4.350 0.000 0.000 0.281 87 E C -0.862 175.663 176.600 -0.125 0.000 1.027 87 E CA -0.696 55.593 56.400 -0.185 0.000 0.838 87 E CB 0.799 30.489 29.700 -0.015 0.000 1.066 87 E HN 0.413 nan 8.360 nan 0.000 0.401 88 R N 3.725 124.112 120.500 -0.188 0.000 2.564 88 R HA 0.278 4.618 4.340 0.000 0.000 0.284 88 R C -1.107 175.177 176.300 -0.026 0.000 1.031 88 R CA -1.074 55.006 56.100 -0.034 0.000 0.904 88 R CB 1.145 31.487 30.300 0.071 0.000 1.199 88 R HN 0.523 nan 8.270 nan 0.000 0.443 89 L N 2.715 123.946 121.223 0.013 0.000 2.331 89 L HA 0.274 4.614 4.340 0.000 0.000 0.278 89 L C 0.108 177.013 176.870 0.058 0.000 1.106 89 L CA 0.328 55.186 54.840 0.030 0.000 0.824 89 L CB 0.563 42.639 42.059 0.028 0.000 1.142 89 L HN 0.367 nan 8.230 nan 0.000 0.443 90 E N 3.359 123.600 120.200 0.068 0.000 2.283 90 E HA 0.262 4.612 4.350 0.000 0.000 0.267 90 E C 1.055 177.695 176.600 0.067 0.000 1.045 90 E CA 0.473 56.921 56.400 0.079 0.000 0.884 90 E CB 0.819 30.554 29.700 0.059 0.000 1.106 90 E HN 0.694 nan 8.360 nan 0.000 0.408 91 E N 1.215 121.460 120.200 0.075 0.000 2.097 91 E HA -0.300 4.051 4.350 0.000 0.000 0.196 91 E C 1.590 178.217 176.600 0.045 0.000 1.000 91 E CA 2.091 58.527 56.400 0.060 0.000 0.804 91 E CB -1.439 28.303 29.700 0.070 0.000 0.740 91 E HN 0.650 nan 8.360 nan 0.000 0.454 92 N N -0.135 118.605 118.700 0.065 0.000 2.501 92 N HA 0.334 5.074 4.740 0.000 0.000 0.195 92 N C 1.954 177.452 175.510 -0.019 0.000 1.213 92 N CA 1.031 54.126 53.050 0.075 0.000 0.864 92 N CB -0.660 37.941 38.487 0.189 0.000 0.999 92 N HN 1.386 nan 8.380 nan 0.000 0.454 93 G N -1.518 107.263 108.800 -0.031 0.000 2.168 93 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 93 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 93 G C -0.009 174.787 174.900 -0.173 0.000 0.977 93 G CA 0.565 45.599 45.100 -0.109 0.000 0.659 93 G HN 0.671 nan 8.290 nan 0.000 0.533 94 Y N 0.971 121.276 120.300 0.008 0.000 2.310 94 Y HA 0.451 5.001 4.550 0.000 0.000 0.326 94 Y C 1.083 176.994 175.900 0.018 0.000 1.151 94 Y CA -0.522 57.588 58.100 0.017 0.000 1.195 94 Y CB 0.776 39.220 38.460 -0.026 0.000 1.210 94 Y HN 0.195 nan 8.280 nan 0.000 0.483 95 N N 0.389 119.255 118.700 0.277 0.000 2.508 95 N HA 0.505 5.246 4.740 0.000 0.000 0.285 95 N C -0.938 174.623 175.510 0.086 0.000 1.144 95 N CA -0.486 52.629 53.050 0.109 0.000 0.978 95 N CB 1.138 39.682 38.487 0.096 0.000 1.180 95 N HN 0.625 nan 8.380 nan 0.000 0.484 96 T N -1.210 113.245 114.554 -0.164 0.000 2.909 96 T HA 0.444 4.794 4.350 0.000 0.000 0.299 96 T C -1.412 173.089 174.700 -0.332 0.000 1.073 96 T CA -0.680 61.411 62.100 -0.015 0.000 0.999 96 T CB 0.876 69.831 68.868 0.146 0.000 1.098 96 T HN 0.296 nan 8.240 nan 0.000 0.477 97 Y N 1.226 121.708 120.300 0.303 0.000 2.332 97 Y HA 0.630 5.181 4.550 0.000 0.000 0.326 97 Y C -0.573 175.542 175.900 0.358 0.000 0.978 97 Y CA -1.229 57.005 58.100 0.224 0.000 1.205 97 Y CB 1.213 39.627 38.460 -0.077 0.000 1.131 97 Y HN 0.570 nan 8.280 nan 0.000 0.462 98 I N 1.723 122.509 120.570 0.359 0.000 2.377 98 I HA 0.277 4.447 4.170 0.000 0.000 0.293 98 I C 0.410 176.671 176.117 0.240 0.000 0.987 98 I CA -0.499 60.879 61.300 0.131 0.000 1.185 98 I CB 1.867 39.766 38.000 -0.168 0.000 1.341 98 I HN 0.496 nan 8.210 nan 0.000 0.455 99 S N 4.791 120.620 115.700 0.215 0.000 2.546 99 S HA 0.010 4.481 4.470 0.000 0.000 0.290 99 S C 1.275 175.790 174.600 -0.142 0.000 1.290 99 S CA 0.033 58.210 58.200 -0.038 0.000 1.069 99 S CB 0.314 63.623 63.200 0.182 0.000 0.846 99 S HN 0.753 nan 8.310 nan 0.000 0.495 100 K N 4.012 124.239 120.400 -0.289 0.000 2.044 100 K HA -0.032 4.288 4.320 0.000 0.000 0.204 100 K C 2.131 178.570 176.600 -0.270 0.000 1.049 100 K CA 1.031 57.181 56.287 -0.227 0.000 0.945 100 K CB -0.251 32.114 32.500 -0.226 0.000 0.724 100 K HN 0.704 nan 8.250 nan 0.000 0.440 101 K N -0.080 120.098 120.400 -0.370 0.000 2.063 101 K HA -0.162 4.158 4.320 0.000 0.000 0.208 101 K C 0.855 177.046 176.600 -0.681 0.000 1.048 101 K CA 1.398 57.372 56.287 -0.521 0.000 0.928 101 K CB -0.016 32.101 32.500 -0.638 0.000 0.713 101 K HN 0.359 nan 8.250 nan 0.000 0.442 102 H N -0.803 118.142 119.070 -0.208 0.000 2.524 102 H HA 0.222 4.778 4.556 0.000 0.000 0.299 102 H C 1.233 176.376 175.328 -0.307 0.000 1.074 102 H CA 0.390 56.226 56.048 -0.353 0.000 1.115 102 H CB 0.578 30.053 29.762 -0.478 0.000 1.522 102 H HN 0.269 nan 8.280 nan 0.000 0.543 103 A N 1.786 124.503 122.820 -0.171 0.000 1.892 103 A HA -0.228 4.092 4.320 0.000 0.000 0.218 103 A C 2.392 179.884 177.584 -0.154 0.000 1.188 103 A CA 1.790 53.739 52.037 -0.148 0.000 0.631 103 A CB -0.130 18.794 19.000 -0.128 0.000 0.822 103 A HN 0.486 nan 8.150 nan 0.000 0.447 104 E N 0.806 120.909 120.200 -0.162 0.000 2.209 104 E HA -0.244 4.107 4.350 0.000 0.000 0.196 104 E C 1.295 177.807 176.600 -0.147 0.000 0.993 104 E CA 1.789 58.106 56.400 -0.138 0.000 0.819 104 E CB -0.413 29.208 29.700 -0.132 0.000 0.745 104 E HN 0.642 nan 8.360 nan 0.000 0.477 105 K N 0.310 120.564 120.400 -0.244 0.000 2.444 105 K HA 0.089 4.409 4.320 0.000 0.000 0.193 105 K C -0.231 176.328 176.600 -0.069 0.000 1.024 105 K CA 0.392 56.511 56.287 -0.280 0.000 1.077 105 K CB -0.042 31.985 32.500 -0.788 0.000 0.833 105 K HN 0.121 nan 8.250 nan 0.000 0.517 106 N N -0.167 118.489 118.700 -0.073 0.000 2.735 106 N HA -0.164 4.576 4.740 0.000 0.000 0.248 106 N C -1.463 174.085 175.510 0.063 0.000 1.083 106 N CA 0.350 53.365 53.050 -0.058 0.000 0.703 106 N CB -0.720 37.855 38.487 0.148 0.000 1.005 106 N HN 0.245 nan 8.380 nan 0.000 0.550 107 W N 0.977 122.177 121.300 -0.167 0.000 2.437 107 W HA 0.414 5.074 4.660 0.000 0.000 0.312 107 W C 0.213 176.690 176.519 -0.070 0.000 1.242 107 W CA -0.460 56.867 57.345 -0.030 0.000 1.340 107 W CB -0.614 28.867 29.460 0.034 0.000 1.327 107 W HN 0.006 nan 8.180 nan 0.000 0.476 108 F N 1.330 121.471 119.950 0.318 0.000 2.497 108 F HA 0.492 5.019 4.527 0.000 0.000 0.331 108 F C 0.389 176.316 175.800 0.211 0.000 1.060 108 F CA -1.342 56.820 58.000 0.270 0.000 0.989 108 F CB 0.536 39.661 39.000 0.208 0.000 1.245 108 F HN -0.314 nan 8.300 nan 0.000 0.486 109 V N 1.311 121.486 119.914 0.436 0.000 2.530 109 V HA 0.670 4.790 4.120 0.000 0.000 0.282 109 V C 0.324 176.625 176.094 0.345 0.000 1.048 109 V CA -0.007 62.422 62.300 0.216 0.000 0.997 109 V CB 0.546 32.314 31.823 -0.092 0.000 0.987 109 V HN 0.888 nan 8.190 nan 0.000 0.477 110 G N 4.315 113.274 108.800 0.265 0.000 2.698 110 G HA2 0.674 4.634 3.960 0.000 0.000 0.293 110 G HA3 0.674 4.634 3.960 0.000 0.000 0.293 110 G C -1.854 173.117 174.900 0.117 0.000 1.437 110 G CA -0.692 44.548 45.100 0.234 0.000 0.852 110 G HN 0.567 nan 8.290 nan 0.000 0.499 111 L N 0.882 122.093 121.223 -0.021 0.000 2.385 111 L HA 0.473 4.813 4.340 0.000 0.000 0.273 111 L C 0.251 177.013 176.870 -0.179 0.000 0.990 111 L CA -0.942 53.837 54.840 -0.101 0.000 0.821 111 L CB 2.455 44.438 42.059 -0.128 0.000 1.279 111 L HN 0.445 nan 8.230 nan 0.000 0.412 112 K N 1.576 121.875 120.400 -0.169 0.000 2.180 112 K HA 0.151 4.471 4.320 0.000 0.000 0.251 112 K C 0.631 177.118 176.600 -0.189 0.000 1.014 112 K CA -0.352 55.840 56.287 -0.159 0.000 0.913 112 K CB 0.869 33.294 32.500 -0.124 0.000 1.008 112 K HN 0.436 nan 8.250 nan 0.000 0.490 113 K N 0.993 121.317 120.400 -0.127 0.000 2.362 113 K HA -0.133 4.187 4.320 0.000 0.000 0.200 113 K C 1.081 177.665 176.600 -0.026 0.000 1.046 113 K CA 1.250 57.497 56.287 -0.068 0.000 0.952 113 K CB -0.182 32.288 32.500 -0.051 0.000 0.753 113 K HN 0.502 nan 8.250 nan 0.000 0.466 114 N N -0.003 118.636 118.700 -0.103 0.000 2.398 114 N HA 0.015 4.755 4.740 0.000 0.000 0.188 114 N C 0.994 176.367 175.510 -0.229 0.000 1.122 114 N CA 0.797 53.797 53.050 -0.084 0.000 0.866 114 N CB 0.559 39.012 38.487 -0.057 0.000 0.970 114 N HN 0.231 nan 8.380 nan 0.000 0.462 115 G N -1.250 107.184 108.800 -0.609 0.000 2.195 115 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 115 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 115 G C -0.090 174.589 174.900 -0.368 0.000 0.984 115 G CA 0.280 44.847 45.100 -0.888 0.000 0.633 115 G HN 0.450 nan 8.290 nan 0.000 0.525 116 S N -0.185 115.375 115.700 -0.233 0.000 2.584 116 S HA 0.528 4.998 4.470 0.000 0.000 0.273 116 S C 0.834 175.367 174.600 -0.112 0.000 1.311 116 S CA -0.165 57.956 58.200 -0.131 0.000 1.034 116 S CB 1.300 64.446 63.200 -0.090 0.000 0.939 116 S HN 0.560 nan 8.310 nan 0.000 0.513 117 C N 3.673 122.934 119.300 -0.065 0.000 2.605 117 C HA 0.304 4.765 4.460 0.000 0.000 0.404 117 C C 0.750 175.717 174.990 -0.039 0.000 1.284 117 C CA -0.824 58.173 59.018 -0.035 0.000 2.199 117 C CB -0.252 27.483 27.740 -0.008 0.000 2.647 117 C HN 0.652 nan 8.230 nan 0.000 0.604 118 K N 2.091 122.475 120.400 -0.026 0.000 2.144 118 K HA 0.293 4.614 4.320 0.000 0.000 0.270 118 K C 0.102 176.667 176.600 -0.058 0.000 1.005 118 K CA -0.279 55.984 56.287 -0.041 0.000 0.932 118 K CB 0.733 33.216 32.500 -0.028 0.000 1.021 118 K HN 0.680 nan 8.250 nan 0.000 0.462 119 R N 0.523 120.965 120.500 -0.097 0.000 2.438 119 R HA 0.072 4.412 4.340 0.000 0.000 0.287 119 R C 1.387 177.525 176.300 -0.270 0.000 1.077 119 R CA 0.395 56.389 56.100 -0.177 0.000 1.034 119 R CB 0.511 30.707 30.300 -0.173 0.000 0.993 119 R HN 0.804 nan 8.270 nan 0.000 0.459 120 G N 4.807 113.318 108.800 -0.482 0.000 2.574 120 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 120 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 120 G C -0.990 173.480 174.900 -0.716 0.000 1.173 120 G CA 0.489 45.156 45.100 -0.722 0.000 0.772 120 G HN 0.642 nan 8.290 nan 0.000 0.585 121 P HA -0.051 nan 4.420 nan 0.000 0.221 121 P C 1.496 178.789 177.300 -0.012 0.000 1.145 121 P CA 0.750 63.725 63.100 -0.208 0.000 0.795 121 P CB 0.058 31.710 31.700 -0.080 0.000 0.775 122 R N -0.344 120.117 120.500 -0.065 0.000 2.310 122 R HA 0.118 4.458 4.340 0.000 0.000 0.202 122 R C 1.076 177.421 176.300 0.075 0.000 0.933 122 R CA 0.498 56.609 56.100 0.018 0.000 1.054 122 R CB -1.182 29.104 30.300 -0.024 0.000 0.985 122 R HN 0.327 nan 8.270 nan 0.000 0.489 123 T N -0.737 113.888 114.554 0.117 0.000 2.936 123 T HA 0.557 4.907 4.350 0.000 0.000 0.282 123 T C -0.288 174.605 174.700 0.321 0.000 1.003 123 T CA -0.693 61.497 62.100 0.151 0.000 1.005 123 T CB 1.661 70.682 68.868 0.255 0.000 1.097 123 T HN 0.513 nan 8.240 nan 0.000 0.532 124 H N -2.041 117.139 119.070 0.184 0.000 3.043 124 H HA 0.394 4.950 4.556 0.000 0.000 0.317 124 H C -1.793 173.527 175.328 -0.013 0.000 1.321 124 H CA -1.161 55.017 56.048 0.217 0.000 1.243 124 H CB -0.240 29.627 29.762 0.176 0.000 1.924 124 H HN 0.691 nan 8.280 nan 0.000 0.527 125 Y N 1.934 122.285 120.300 0.086 0.000 2.811 125 Y HA 0.264 4.814 4.550 0.000 0.000 0.334 125 Y C 1.778 177.684 175.900 0.010 0.000 1.247 125 Y CA 2.792 60.840 58.100 -0.086 0.000 1.526 125 Y CB 0.261 38.796 38.460 0.125 0.000 1.284 125 Y HN 1.269 nan 8.280 nan 0.000 0.586 126 G N 3.037 111.629 108.800 -0.347 0.000 2.217 126 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 126 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 126 G C 0.267 175.028 174.900 -0.232 0.000 0.990 126 G CA 0.167 45.159 45.100 -0.180 0.000 0.627 126 G HN 0.666 nan 8.290 nan 0.000 0.522 127 Q N 0.625 120.182 119.800 -0.405 0.000 2.327 127 Q HA 0.434 4.774 4.340 0.000 0.000 0.254 127 Q C 1.553 177.312 176.000 -0.402 0.000 0.952 127 Q CA -0.123 55.400 55.803 -0.466 0.000 0.884 127 Q CB 0.468 28.760 28.738 -0.743 0.000 1.224 127 Q HN 0.458 nan 8.270 nan 0.000 0.422 128 K N 2.114 122.316 120.400 -0.331 0.000 2.148 128 K HA -0.124 4.196 4.320 0.000 0.000 0.204 128 K C 1.753 178.102 176.600 -0.419 0.000 1.050 128 K CA 1.033 57.099 56.287 -0.367 0.000 0.942 128 K CB -0.067 32.252 32.500 -0.301 0.000 0.724 128 K HN 0.654 nan 8.250 nan 0.000 0.446 129 A N 2.413 125.023 122.820 -0.351 0.000 2.032 129 A HA -0.152 4.168 4.320 0.000 0.000 0.221 129 A C 2.106 179.486 177.584 -0.340 0.000 1.165 129 A CA 1.413 53.250 52.037 -0.332 0.000 0.645 129 A CB -0.847 18.018 19.000 -0.225 0.000 0.807 129 A HN 0.525 nan 8.150 nan 0.000 0.453 130 I N -3.237 117.139 120.570 -0.323 0.000 3.684 130 I HA 0.265 4.435 4.170 0.000 0.000 0.304 130 I C -0.176 175.841 176.117 -0.167 0.000 1.278 130 I CA -0.075 61.121 61.300 -0.174 0.000 1.272 130 I CB -0.122 37.660 38.000 -0.364 0.000 1.029 130 I HN 0.012 nan 8.210 nan 0.000 0.458 131 L N 2.424 123.373 121.223 -0.457 0.000 2.295 131 L HA 0.403 4.743 4.340 0.000 0.000 0.288 131 L C -0.878 175.678 176.870 -0.523 0.000 1.079 131 L CA -0.130 54.404 54.840 -0.511 0.000 0.830 131 L CB 0.177 41.665 42.059 -0.952 0.000 1.200 131 L HN 0.052 nan 8.230 nan 0.000 0.438 132 F N 3.534 123.531 119.950 0.079 0.000 2.507 132 F HA 0.592 5.119 4.527 0.000 0.000 0.327 132 F C 0.042 176.100 175.800 0.430 0.000 1.068 132 F CA -0.667 57.466 58.000 0.222 0.000 0.965 132 F CB 1.756 40.906 39.000 0.250 0.000 1.192 132 F HN 0.165 nan 8.300 nan 0.000 0.476 133 L N 3.935 125.510 121.223 0.588 0.000 2.372 133 L HA 0.384 4.724 4.340 0.000 0.000 0.273 133 L C -2.602 174.504 176.870 0.393 0.000 0.989 133 L CA -2.022 53.083 54.840 0.441 0.000 0.841 133 L CB 2.107 44.415 42.059 0.415 0.000 1.225 133 L HN 0.261 nan 8.230 nan 0.000 0.414 134 P HA 0.200 nan 4.420 nan 0.000 0.273 134 P C -0.720 176.688 177.300 0.180 0.000 1.319 134 P CA 0.065 63.308 63.100 0.237 0.000 0.885 134 P CB 0.305 32.125 31.700 0.200 0.000 1.015 135 L N 6.268 127.610 121.223 0.199 0.000 2.334 135 L HA 0.488 4.828 4.340 0.000 0.000 0.277 135 L C -1.907 175.011 176.870 0.080 0.000 1.075 135 L CA -2.546 52.375 54.840 0.135 0.000 0.804 135 L CB 0.989 43.153 42.059 0.175 0.000 1.174 135 L HN 0.124 nan 8.230 nan 0.000 0.438 136 P HA 0.071 nan 4.420 nan 0.000 0.274 136 P C 0.383 177.678 177.300 -0.008 0.000 1.246 136 P CA -0.324 62.786 63.100 0.017 0.000 0.795 136 P CB 0.668 32.374 31.700 0.010 0.000 1.006 137 V N -0.984 118.916 119.914 -0.024 0.000 3.515 137 V HA 0.084 4.204 4.120 0.000 0.000 0.298 137 V C 1.381 177.445 176.094 -0.050 0.000 1.206 137 V CA 1.145 63.415 62.300 -0.050 0.000 1.253 137 V CB -2.160 29.631 31.823 -0.054 0.000 1.035 137 V HN 0.718 nan 8.190 nan 0.000 0.428 138 S N 0.000 115.678 115.700 -0.036 0.000 2.498 138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 138 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 138 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517