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 3lcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTGAVCPGSF DPVTLGHVDI FERAAAQFDE VVVAILVNPA KTGMFDLDER DATA SEQUENCE IAMVKESTTH LPNLRVQVGH GLVVDFVRSC GMTAIVKGLR TGTDFEYELQ DATA SEQUENCE MAQMNKHIAG VDTFFVATAP RYSFVSSSLA KEVAMLGGDV SELLPEPVNR DATA SEQUENCE RLRDRLN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N -0.604 113.980 114.554 0.051 0.000 2.888 2 T HA 0.933 5.303 4.350 0.033 0.000 0.284 2 T C -0.030 174.780 174.700 0.184 0.000 1.017 2 T CA -0.044 62.127 62.100 0.118 0.000 1.022 2 T CB 1.889 70.809 68.868 0.087 0.000 1.013 2 T HN 1.219 nan 8.240 nan 0.000 0.465 3 G N -0.155 108.769 108.800 0.206 0.000 2.733 3 G HA2 0.752 4.732 3.960 0.033 0.000 0.297 3 G HA3 0.752 4.732 3.960 0.033 0.000 0.297 3 G C -1.485 173.289 174.900 -0.211 0.000 1.422 3 G CA -0.618 44.508 45.100 0.045 0.000 0.942 3 G HN 1.114 nan 8.290 nan 0.000 0.510 4 A N 0.361 122.916 122.820 -0.442 0.000 2.498 4 A HA 0.857 5.196 4.320 0.033 0.000 0.298 4 A C -1.028 176.394 177.584 -0.271 0.000 1.075 4 A CA -0.624 51.071 52.037 -0.570 0.000 0.714 4 A CB 2.048 20.284 19.000 -1.273 0.000 1.299 4 A HN 1.310 nan 8.150 nan 0.000 0.407 5 V N 0.309 120.132 119.914 -0.152 0.000 2.435 5 V HA 0.338 4.478 4.120 0.033 0.000 0.290 5 V C -0.443 175.651 176.094 -0.000 0.000 1.030 5 V CA -0.536 61.749 62.300 -0.025 0.000 0.881 5 V CB 1.240 33.116 31.823 0.088 0.000 0.983 5 V HN 0.931 nan 8.190 nan 0.000 0.445 6 C N 7.633 126.962 119.300 0.048 0.000 2.206 6 C HA 0.459 4.938 4.460 0.033 0.000 0.324 6 C C -2.007 173.148 174.990 0.275 0.000 1.120 6 C CA -1.222 57.906 59.018 0.183 0.000 1.546 6 C CB -0.112 27.815 27.740 0.312 0.000 2.023 6 C HN 0.650 nan 8.230 nan 0.000 0.448 7 P HA 0.668 nan 4.420 nan 0.000 0.282 7 P C -0.027 177.286 177.300 0.022 0.000 1.259 7 P CA 0.537 63.712 63.100 0.125 0.000 0.826 7 P CB 1.858 33.567 31.700 0.015 0.000 1.064 8 G N -0.372 108.287 108.800 -0.234 0.000 2.313 8 G HA2 0.276 4.256 3.960 0.033 0.000 0.296 8 G HA3 0.276 4.256 3.960 0.033 0.000 0.296 8 G C 0.125 174.543 174.900 -0.803 0.000 1.356 8 G CA 0.030 44.629 45.100 -0.835 0.000 0.833 8 G HN 0.409 nan 8.290 nan 0.000 0.552 9 S N -1.183 114.096 115.700 -0.701 0.000 2.535 9 S HA 0.251 4.741 4.470 0.033 0.000 0.214 9 S C 0.984 175.463 174.600 -0.201 0.000 0.980 9 S CA 0.670 58.682 58.200 -0.313 0.000 0.907 9 S CB -0.439 62.666 63.200 -0.159 0.000 0.790 9 S HN 1.436 nan 8.310 nan 0.000 0.510 10 F N 2.118 121.994 119.950 -0.124 0.000 2.805 10 F HA -0.192 4.356 4.527 0.034 0.000 0.217 10 F C 0.269 176.051 175.800 -0.030 0.000 1.035 10 F CA 0.514 58.419 58.000 -0.158 0.000 0.835 10 F CB -1.965 36.932 39.000 -0.172 0.000 0.687 10 F HN 0.310 nan 8.300 nan 0.000 0.844 11 D N 1.538 122.014 120.400 0.126 0.000 2.551 11 D HA 0.292 4.952 4.640 0.033 0.000 0.294 11 D C -2.410 174.044 176.300 0.257 0.000 1.201 11 D CA -1.980 52.143 54.000 0.204 0.000 0.941 11 D CB 0.878 41.780 40.800 0.170 0.000 0.995 11 D HN 0.044 nan 8.370 nan 0.000 0.502 12 P HA 0.183 nan 4.420 nan 0.000 0.285 12 P C -0.188 177.216 177.300 0.174 0.000 1.285 12 P CA -0.806 62.344 63.100 0.082 0.000 0.854 12 P CB 1.521 33.168 31.700 -0.088 0.000 1.180 13 V N 1.412 121.422 119.914 0.161 0.000 2.617 13 V HA 0.121 4.261 4.120 0.033 0.000 0.304 13 V C 0.562 176.806 176.094 0.249 0.000 1.040 13 V CA 1.058 63.534 62.300 0.293 0.000 1.149 13 V CB -0.162 31.745 31.823 0.140 0.000 0.914 13 V HN 0.946 nan 8.190 nan 0.000 0.487 14 T N 4.369 119.144 114.554 0.370 0.000 2.889 14 T HA 0.438 4.807 4.350 0.033 0.000 0.278 14 T C 0.919 175.522 174.700 -0.162 0.000 0.995 14 T CA -0.562 61.531 62.100 -0.012 0.000 0.966 14 T CB 1.182 69.946 68.868 -0.173 0.000 1.237 14 T HN 0.454 nan 8.240 nan 0.000 0.591 15 L N 0.340 121.372 121.223 -0.318 0.000 2.478 15 L HA 0.227 4.587 4.340 0.033 0.000 0.223 15 L C 2.738 179.220 176.870 -0.647 0.000 1.140 15 L CA 0.777 55.273 54.840 -0.573 0.000 0.842 15 L CB -0.710 40.784 42.059 -0.941 0.000 0.953 15 L HN 1.013 nan 8.230 nan 0.000 0.452 16 G N -0.775 107.753 108.800 -0.453 0.000 2.404 16 G HA2 -0.237 3.743 3.960 0.033 0.000 0.215 16 G HA3 -0.237 3.743 3.960 0.033 0.000 0.215 16 G C 1.170 175.870 174.900 -0.334 0.000 1.174 16 G CA 0.607 45.515 45.100 -0.320 0.000 0.780 16 G HN 0.407 nan 8.290 nan 0.000 0.537 17 H N -0.258 118.628 119.070 -0.306 0.000 2.265 17 H HA -0.089 4.487 4.556 0.033 0.000 0.295 17 H C 2.797 177.521 175.328 -1.005 0.000 1.084 17 H CA 1.230 56.945 56.048 -0.556 0.000 1.261 17 H CB -0.145 29.377 29.762 -0.400 0.000 1.360 17 H HN 0.177 nan 8.280 nan 0.000 0.487 18 V N 0.943 120.509 119.914 -0.581 0.000 2.282 18 V HA -0.304 3.836 4.120 0.033 0.000 0.249 18 V C 2.140 178.131 176.094 -0.172 0.000 1.057 18 V CA 2.179 64.277 62.300 -0.336 0.000 1.032 18 V CB -0.519 31.238 31.823 -0.110 0.000 0.645 18 V HN 0.513 nan 8.190 nan 0.000 0.447 19 D N -0.017 120.269 120.400 -0.190 0.000 2.133 19 D HA -0.210 4.450 4.640 0.033 0.000 0.192 19 D C 1.888 178.179 176.300 -0.014 0.000 1.001 19 D CA 1.693 55.656 54.000 -0.062 0.000 0.844 19 D CB -0.123 40.659 40.800 -0.030 0.000 0.944 19 D HN 0.298 nan 8.370 nan 0.000 0.447 20 I N -0.070 120.456 120.570 -0.074 0.000 2.252 20 I HA -0.181 4.009 4.170 0.033 0.000 0.245 20 I C 2.357 178.559 176.117 0.143 0.000 1.102 20 I CA 0.856 62.169 61.300 0.021 0.000 1.385 20 I CB -1.407 36.605 38.000 0.020 0.000 1.064 20 I HN 0.167 nan 8.210 nan 0.000 0.414 21 F N 1.459 121.434 119.950 0.042 0.000 2.120 21 F HA -0.248 4.299 4.527 0.034 0.000 0.300 21 F C 2.580 178.372 175.800 -0.013 0.000 1.095 21 F CA 0.914 58.910 58.000 -0.008 0.000 1.249 21 F CB -0.382 38.585 39.000 -0.055 0.000 0.995 21 F HN 0.183 nan 8.300 nan 0.000 0.480 22 E N 0.217 120.534 120.200 0.194 0.000 2.110 22 E HA -0.199 4.171 4.350 0.033 0.000 0.193 22 E C 2.172 178.831 176.600 0.098 0.000 0.988 22 E CA 1.016 57.482 56.400 0.111 0.000 0.804 22 E CB -0.144 29.630 29.700 0.123 0.000 0.745 22 E HN 0.427 nan 8.360 nan 0.000 0.458 23 R N 0.428 120.995 120.500 0.111 0.000 2.090 23 R HA -0.003 4.357 4.340 0.033 0.000 0.228 23 R C 2.340 178.724 176.300 0.140 0.000 1.110 23 R CA 1.002 57.164 56.100 0.104 0.000 0.973 23 R CB -0.222 30.137 30.300 0.098 0.000 0.869 23 R HN 0.083 nan 8.270 nan 0.000 0.440 24 A N 1.261 124.186 122.820 0.175 0.000 1.902 24 A HA -0.130 4.210 4.320 0.033 0.000 0.217 24 A C 2.337 180.063 177.584 0.237 0.000 1.181 24 A CA 1.785 53.962 52.037 0.233 0.000 0.623 24 A CB -0.733 18.342 19.000 0.125 0.000 0.818 24 A HN 0.388 nan 8.150 nan 0.000 0.443 25 A N -0.467 122.428 122.820 0.124 0.000 1.969 25 A HA 0.263 4.603 4.320 0.033 0.000 0.218 25 A C 2.370 179.990 177.584 0.059 0.000 1.169 25 A CA 1.714 53.792 52.037 0.069 0.000 0.635 25 A CB -0.745 18.256 19.000 0.001 0.000 0.810 25 A HN 1.025 nan 8.150 nan 0.000 0.445 26 A N -1.479 121.374 122.820 0.055 0.000 2.066 26 A HA -0.036 4.304 4.320 0.033 0.000 0.218 26 A C 1.943 179.516 177.584 -0.019 0.000 1.157 26 A CA 1.308 53.356 52.037 0.018 0.000 0.670 26 A CB -0.116 18.896 19.000 0.020 0.000 0.804 26 A HN 0.462 nan 8.150 nan 0.000 0.453 27 Q N -2.025 117.766 119.800 -0.016 0.000 2.280 27 Q HA 0.329 4.689 4.340 0.033 0.000 0.228 27 Q C -0.900 174.813 176.000 -0.478 0.000 0.857 27 Q CA 0.263 55.932 55.803 -0.223 0.000 0.939 27 Q CB 0.577 29.155 28.738 -0.267 0.000 1.114 27 Q HN 0.596 nan 8.270 nan 0.000 0.514 28 F N 0.142 120.050 119.950 -0.072 0.000 2.577 28 F HA 0.304 4.850 4.527 0.031 0.000 0.318 28 F C 1.120 176.886 175.800 -0.056 0.000 1.065 28 F CA -0.964 56.992 58.000 -0.073 0.000 0.929 28 F CB 1.564 40.517 39.000 -0.078 0.000 1.237 28 F HN -0.258 nan 8.300 nan 0.000 0.468 29 D N 0.207 120.683 120.400 0.126 0.000 2.097 29 D HA -0.120 4.539 4.640 0.033 0.000 0.195 29 D C 0.301 176.628 176.300 0.045 0.000 0.989 29 D CA 1.499 55.531 54.000 0.052 0.000 0.827 29 D CB 0.308 41.125 40.800 0.028 0.000 0.966 29 D HN 0.546 nan 8.370 nan 0.000 0.456 30 E N 0.039 120.272 120.200 0.055 0.000 2.266 30 E HA 0.425 4.795 4.350 0.033 0.000 0.268 30 E C -1.552 175.039 176.600 -0.015 0.000 0.879 30 E CA -0.522 55.880 56.400 0.005 0.000 0.762 30 E CB 2.570 32.259 29.700 -0.019 0.000 1.199 30 E HN -0.293 nan 8.360 nan 0.000 0.422 31 V N 3.528 123.408 119.914 -0.056 0.000 2.604 31 V HA 0.394 4.533 4.120 0.033 0.000 0.305 31 V C -0.586 175.433 176.094 -0.126 0.000 1.043 31 V CA -0.780 61.458 62.300 -0.104 0.000 0.888 31 V CB 1.880 33.642 31.823 -0.101 0.000 0.995 31 V HN 0.487 nan 8.190 nan 0.000 0.429 32 V N 5.142 124.990 119.914 -0.110 0.000 2.409 32 V HA 0.391 4.531 4.120 0.033 0.000 0.291 32 V C -0.171 175.860 176.094 -0.105 0.000 1.020 32 V CA -0.672 61.583 62.300 -0.076 0.000 0.848 32 V CB 1.959 33.802 31.823 0.034 0.000 0.990 32 V HN 0.611 nan 8.190 nan 0.000 0.430 33 V N 4.675 124.439 119.914 -0.249 0.000 2.389 33 V HA 0.535 4.675 4.120 0.033 0.000 0.264 33 V C 0.714 176.703 176.094 -0.175 0.000 1.049 33 V CA -0.256 61.834 62.300 -0.350 0.000 0.932 33 V CB 1.198 32.521 31.823 -0.833 0.000 1.011 33 V HN 0.956 nan 8.190 nan 0.000 0.475 34 A N 7.252 130.042 122.820 -0.051 0.000 2.260 34 A HA 0.687 5.027 4.320 0.033 0.000 0.312 34 A C -0.204 177.367 177.584 -0.022 0.000 1.321 34 A CA -0.451 51.468 52.037 -0.196 0.000 0.928 34 A CB -0.000 18.716 19.000 -0.472 0.000 1.158 34 A HN 0.806 nan 8.150 nan 0.000 0.542 35 I N 3.540 124.070 120.570 -0.066 0.000 2.337 35 I HA 0.149 4.338 4.170 0.033 0.000 0.291 35 I C -0.598 175.443 176.117 -0.125 0.000 1.046 35 I CA -0.015 61.326 61.300 0.068 0.000 1.324 35 I CB 0.856 38.890 38.000 0.057 0.000 1.409 35 I HN 0.488 nan 8.210 nan 0.000 0.494 36 L N 7.717 128.869 121.223 -0.119 0.000 2.272 36 L HA 0.279 4.639 4.340 0.033 0.000 0.284 36 L C 0.206 177.002 176.870 -0.124 0.000 1.045 36 L CA -0.584 54.147 54.840 -0.180 0.000 0.842 36 L CB 1.378 43.335 42.059 -0.169 0.000 1.224 36 L HN 0.404 nan 8.230 nan 0.000 0.430 37 V N 4.957 124.793 119.914 -0.130 0.000 2.644 37 V HA -0.123 4.016 4.120 0.033 0.000 0.303 37 V C 0.489 176.560 176.094 -0.039 0.000 1.058 37 V CA -0.105 62.156 62.300 -0.065 0.000 1.228 37 V CB -0.071 31.723 31.823 -0.049 0.000 0.861 37 V HN 0.778 nan 8.190 nan 0.000 0.484 38 N N 8.263 126.951 118.700 -0.020 0.000 2.293 38 N HA 0.029 4.789 4.740 0.033 0.000 0.253 38 N C -1.486 174.023 175.510 -0.002 0.000 1.248 38 N CA -0.705 52.339 53.050 -0.010 0.000 0.845 38 N CB 0.296 38.784 38.487 0.002 0.000 1.073 38 N HN 0.496 nan 8.380 nan 0.000 0.464 39 P HA -0.119 nan 4.420 nan 0.000 0.212 39 P C -0.020 177.287 177.300 0.011 0.000 1.178 39 P CA 1.682 64.786 63.100 0.007 0.000 0.915 39 P CB 0.195 31.901 31.700 0.009 0.000 0.788 40 A N -0.817 122.009 122.820 0.009 0.000 2.378 40 A HA 0.413 4.753 4.320 0.033 0.000 0.293 40 A C 0.315 177.904 177.584 0.008 0.000 1.250 40 A CA -0.447 51.596 52.037 0.009 0.000 0.915 40 A CB 0.147 19.151 19.000 0.007 0.000 1.402 40 A HN -0.147 nan 8.150 nan 0.000 0.502 41 K N 1.344 121.749 120.400 0.007 0.000 2.095 41 K HA 0.122 4.462 4.320 0.033 0.000 0.258 41 K C 0.081 176.682 176.600 0.002 0.000 1.120 41 K CA 0.992 57.282 56.287 0.006 0.000 1.026 41 K CB -0.969 31.534 32.500 0.005 0.000 1.256 41 K HN 0.739 nan 8.250 nan 0.000 0.360 42 T N -0.647 113.909 114.554 0.004 0.000 3.131 42 T HA 0.206 4.575 4.350 0.033 0.000 0.283 42 T C 0.854 175.555 174.700 0.002 0.000 0.906 42 T CA -0.118 61.982 62.100 0.001 0.000 0.882 42 T CB 0.344 69.214 68.868 0.003 0.000 1.208 42 T HN 0.313 nan 8.240 nan 0.000 0.561 43 G N 1.151 109.956 108.800 0.007 0.000 2.651 43 G HA2 0.492 4.472 3.960 0.033 0.000 0.260 43 G HA3 0.492 4.472 3.960 0.033 0.000 0.260 43 G C 0.664 175.551 174.900 -0.022 0.000 1.216 43 G CA -0.355 44.756 45.100 0.018 0.000 0.913 43 G HN 0.295 nan 8.290 nan 0.000 0.535 44 M N -0.821 118.757 119.600 -0.036 0.000 2.552 44 M HA 0.386 4.886 4.480 0.033 0.000 0.264 44 M C -0.375 175.688 176.300 -0.395 0.000 1.159 44 M CA 0.461 55.624 55.300 -0.229 0.000 1.176 44 M CB 0.394 32.815 32.600 -0.298 0.000 1.327 44 M HN 0.307 nan 8.290 nan 0.000 0.481 45 F N 1.942 121.906 119.950 0.023 0.000 2.480 45 F HA 0.317 4.863 4.527 0.032 0.000 0.329 45 F C 0.071 175.883 175.800 0.020 0.000 1.091 45 F CA -1.569 56.445 58.000 0.024 0.000 0.972 45 F CB 0.726 39.744 39.000 0.031 0.000 1.150 45 F HN 0.197 nan 8.300 nan 0.000 0.467 46 D N 1.271 121.781 120.400 0.183 0.000 2.377 46 D HA 0.072 4.732 4.640 0.033 0.000 0.245 46 D C 1.158 177.524 176.300 0.110 0.000 1.196 46 D CA -0.494 53.573 54.000 0.112 0.000 0.962 46 D CB 0.592 41.436 40.800 0.074 0.000 1.127 46 D HN 0.359 nan 8.370 nan 0.000 0.471 47 L N 0.469 121.735 121.223 0.071 0.000 2.013 47 L HA -0.195 4.165 4.340 0.033 0.000 0.212 47 L C 1.353 178.249 176.870 0.043 0.000 1.073 47 L CA 2.074 56.944 54.840 0.051 0.000 0.753 47 L CB -1.039 41.041 42.059 0.034 0.000 0.890 47 L HN 0.437 nan 8.230 nan 0.000 0.432 48 D N -0.659 119.767 120.400 0.044 0.000 2.123 48 D HA -0.199 4.461 4.640 0.033 0.000 0.196 48 D C 2.142 178.458 176.300 0.028 0.000 0.992 48 D CA 1.492 55.511 54.000 0.032 0.000 0.833 48 D CB -0.055 40.765 40.800 0.034 0.000 0.954 48 D HN 0.499 nan 8.370 nan 0.000 0.455 49 E N 0.162 120.395 120.200 0.056 0.000 2.051 49 E HA -0.111 4.259 4.350 0.033 0.000 0.192 49 E C 2.230 178.813 176.600 -0.029 0.000 0.991 49 E CA 0.647 57.073 56.400 0.044 0.000 0.799 49 E CB 0.032 29.829 29.700 0.161 0.000 0.748 49 E HN 0.234 nan 8.360 nan 0.000 0.449 50 R N 0.424 120.928 120.500 0.007 0.000 2.091 50 R HA -0.156 4.204 4.340 0.033 0.000 0.238 50 R C 2.420 178.694 176.300 -0.044 0.000 1.136 50 R CA 1.319 57.409 56.100 -0.017 0.000 0.959 50 R CB -0.480 29.856 30.300 0.059 0.000 0.856 50 R HN 0.210 nan 8.270 nan 0.000 0.437 51 I N 0.781 121.331 120.570 -0.034 0.000 2.142 51 I HA -0.271 3.919 4.170 0.033 0.000 0.240 51 I C 2.736 178.811 176.117 -0.069 0.000 1.078 51 I CA 1.380 62.644 61.300 -0.059 0.000 1.343 51 I CB -0.528 37.450 38.000 -0.038 0.000 1.046 51 I HN 0.178 nan 8.210 nan 0.000 0.405 52 A N 0.634 123.424 122.820 -0.049 0.000 1.892 52 A HA -0.266 4.074 4.320 0.033 0.000 0.218 52 A C 2.400 179.944 177.584 -0.066 0.000 1.188 52 A CA 1.995 54.004 52.037 -0.048 0.000 0.631 52 A CB -0.704 18.278 19.000 -0.031 0.000 0.822 52 A HN 0.360 nan 8.150 nan 0.000 0.447 53 M N -0.867 118.679 119.600 -0.091 0.000 2.086 53 M HA -0.148 4.352 4.480 0.033 0.000 0.261 53 M C 2.156 178.407 176.300 -0.080 0.000 1.067 53 M CA 1.560 56.795 55.300 -0.108 0.000 1.116 53 M CB -0.436 32.053 32.600 -0.186 0.000 1.348 53 M HN 0.291 nan 8.290 nan 0.000 0.407 54 V N 0.420 120.275 119.914 -0.098 0.000 2.295 54 V HA -0.285 3.855 4.120 0.033 0.000 0.246 54 V C 2.278 178.310 176.094 -0.103 0.000 1.049 54 V CA 1.713 63.945 62.300 -0.114 0.000 1.024 54 V CB -0.750 30.915 31.823 -0.262 0.000 0.648 54 V HN 0.427 nan 8.190 nan 0.000 0.447 55 K N -0.015 120.321 120.400 -0.106 0.000 2.020 55 K HA -0.251 4.088 4.320 0.033 0.000 0.212 55 K C 2.139 178.712 176.600 -0.045 0.000 1.050 55 K CA 2.051 58.288 56.287 -0.085 0.000 0.929 55 K CB -0.290 32.168 32.500 -0.069 0.000 0.714 55 K HN 0.554 nan 8.250 nan 0.000 0.443 56 E N 0.171 120.350 120.200 -0.035 0.000 2.265 56 E HA -0.087 4.282 4.350 0.033 0.000 0.196 56 E C 1.592 178.198 176.600 0.009 0.000 0.996 56 E CA 0.860 57.251 56.400 -0.015 0.000 0.832 56 E CB 0.151 29.837 29.700 -0.024 0.000 0.756 56 E HN 0.163 nan 8.360 nan 0.000 0.491 57 S N -0.293 115.417 115.700 0.017 0.000 2.548 57 S HA -0.023 4.467 4.470 0.033 0.000 0.215 57 S C 1.290 175.990 174.600 0.166 0.000 0.976 57 S CA 0.756 58.994 58.200 0.063 0.000 0.908 57 S CB 0.486 63.716 63.200 0.050 0.000 0.781 57 S HN 0.292 nan 8.310 nan 0.000 0.519 58 T N -0.671 113.947 114.554 0.105 0.000 3.296 58 T HA 0.115 4.485 4.350 0.033 0.000 0.285 58 T C 1.390 176.094 174.700 0.007 0.000 1.014 58 T CA 0.186 62.317 62.100 0.051 0.000 0.920 58 T CB -0.083 68.731 68.868 -0.090 0.000 1.143 58 T HN 0.301 nan 8.240 nan 0.000 0.522 59 T N 0.113 114.739 114.554 0.119 0.000 2.962 59 T HA -0.189 4.181 4.350 0.033 0.000 0.270 59 T C 1.837 176.589 174.700 0.088 0.000 1.088 59 T CA 1.168 63.308 62.100 0.067 0.000 1.127 59 T CB -0.760 68.142 68.868 0.058 0.000 0.883 59 T HN 0.708 nan 8.240 nan 0.000 0.493 60 H N 1.057 120.121 119.070 -0.010 0.000 2.555 60 H HA 0.263 4.839 4.556 0.032 0.000 0.269 60 H C 0.487 175.814 175.328 -0.002 0.000 0.988 60 H CA -0.204 55.842 56.048 -0.004 0.000 1.178 60 H CB -0.562 29.202 29.762 0.003 0.000 1.373 60 H HN 0.384 nan 8.280 nan 0.000 0.588 61 L N 3.437 124.466 121.223 -0.324 0.000 2.371 61 L HA 0.247 4.607 4.340 0.033 0.000 0.262 61 L C -1.609 175.176 176.870 -0.141 0.000 1.054 61 L CA -1.726 52.955 54.840 -0.265 0.000 0.924 61 L CB 1.715 43.566 42.059 -0.347 0.000 1.295 61 L HN -0.032 nan 8.230 nan 0.000 0.441 62 P HA -0.113 nan 4.420 nan 0.000 0.229 62 P C 0.614 177.877 177.300 -0.062 0.000 1.160 62 P CA 0.997 64.061 63.100 -0.061 0.000 0.777 62 P CB 0.003 31.681 31.700 -0.036 0.000 0.814 63 N N -0.874 117.788 118.700 -0.064 0.000 2.370 63 N HA 0.082 4.842 4.740 0.033 0.000 0.198 63 N C 0.414 175.881 175.510 -0.072 0.000 1.156 63 N CA -0.367 52.652 53.050 -0.053 0.000 0.839 63 N CB -0.216 38.253 38.487 -0.030 0.000 0.989 63 N HN 0.143 nan 8.380 nan 0.000 0.468 64 L N 1.290 122.450 121.223 -0.106 0.000 2.329 64 L HA 0.514 4.874 4.340 0.033 0.000 0.279 64 L C -0.814 175.965 176.870 -0.152 0.000 1.014 64 L CA -1.027 53.724 54.840 -0.150 0.000 0.814 64 L CB 1.187 43.118 42.059 -0.213 0.000 1.257 64 L HN 0.193 nan 8.230 nan 0.000 0.424 65 R N 3.396 123.805 120.500 -0.153 0.000 2.854 65 R HA 0.796 5.156 4.340 0.033 0.000 0.271 65 R C -1.733 174.467 176.300 -0.167 0.000 0.994 65 R CA -1.024 54.996 56.100 -0.133 0.000 0.945 65 R CB 1.772 32.024 30.300 -0.080 0.000 1.194 65 R HN 0.343 nan 8.270 nan 0.000 0.476 66 V N 1.361 121.187 119.914 -0.147 0.000 2.417 66 V HA 0.408 4.548 4.120 0.033 0.000 0.291 66 V C -0.273 175.779 176.094 -0.070 0.000 1.024 66 V CA -0.592 61.607 62.300 -0.168 0.000 0.861 66 V CB 1.267 32.973 31.823 -0.195 0.000 0.985 66 V HN 0.667 nan 8.190 nan 0.000 0.436 67 Q N 2.201 121.982 119.800 -0.033 0.000 2.379 67 Q HA 0.536 4.895 4.340 0.033 0.000 0.278 67 Q C -1.445 174.524 176.000 -0.051 0.000 1.068 67 Q CA -0.672 55.161 55.803 0.051 0.000 0.816 67 Q CB 3.021 31.916 28.738 0.262 0.000 1.387 67 Q HN 0.563 nan 8.270 nan 0.000 0.413 68 V N 1.676 121.564 119.914 -0.044 0.000 2.521 68 V HA 0.287 4.427 4.120 0.033 0.000 0.286 68 V C 0.755 176.594 176.094 -0.425 0.000 1.034 68 V CA 0.003 62.187 62.300 -0.194 0.000 1.045 68 V CB 0.694 32.453 31.823 -0.106 0.000 0.974 68 V HN 0.791 nan 8.190 nan 0.000 0.480 69 G N 3.970 112.354 108.800 -0.693 0.000 2.395 69 G HA2 0.517 4.497 3.960 0.033 0.000 0.283 69 G HA3 0.517 4.497 3.960 0.033 0.000 0.283 69 G C -0.564 173.902 174.900 -0.723 0.000 1.178 69 G CA -0.317 44.214 45.100 -0.947 0.000 0.837 69 G HN 0.759 nan 8.290 nan 0.000 0.518 70 H N 0.289 119.288 119.070 -0.118 0.000 2.679 70 H HA 0.544 5.121 4.556 0.034 0.000 0.360 70 H C 0.748 176.101 175.328 0.042 0.000 1.105 70 H CA 0.326 56.374 56.048 -0.001 0.000 1.196 70 H CB 1.734 31.526 29.762 0.051 0.000 1.636 70 H HN 1.177 nan 8.280 nan 0.000 0.531 71 G N 1.697 110.574 108.800 0.129 0.000 2.525 71 G HA2 -0.268 3.712 3.960 0.033 0.000 0.248 71 G HA3 -0.268 3.712 3.960 0.033 0.000 0.248 71 G C -0.406 174.532 174.900 0.064 0.000 1.238 71 G CA -0.454 44.703 45.100 0.095 0.000 0.926 71 G HN 0.560 nan 8.290 nan 0.000 0.574 72 L N 0.991 122.255 121.223 0.069 0.000 2.513 72 L HA 0.123 4.483 4.340 0.033 0.000 0.272 72 L C 2.300 179.216 176.870 0.077 0.000 1.187 72 L CA -0.209 54.665 54.840 0.057 0.000 0.895 72 L CB 0.910 43.000 42.059 0.052 0.000 1.147 72 L HN 0.504 nan 8.230 nan 0.000 0.483 73 V N 4.355 124.299 119.914 0.050 0.000 2.278 73 V HA -0.316 3.823 4.120 0.033 0.000 0.251 73 V C 2.224 178.387 176.094 0.115 0.000 1.062 73 V CA 2.295 64.636 62.300 0.069 0.000 1.038 73 V CB -0.601 31.236 31.823 0.023 0.000 0.646 73 V HN 0.868 nan 8.190 nan 0.000 0.447 74 V N -1.608 118.347 119.914 0.068 0.000 2.469 74 V HA -0.255 3.885 4.120 0.033 0.000 0.251 74 V C 2.094 178.227 176.094 0.064 0.000 1.064 74 V CA 2.405 64.738 62.300 0.055 0.000 1.066 74 V CB -0.928 30.911 31.823 0.027 0.000 0.667 74 V HN 0.459 nan 8.190 nan 0.000 0.461 75 D N -0.172 120.278 120.400 0.083 0.000 2.117 75 D HA -0.095 4.565 4.640 0.033 0.000 0.198 75 D C 1.797 178.158 176.300 0.102 0.000 0.982 75 D CA 1.529 55.576 54.000 0.078 0.000 0.828 75 D CB -0.299 40.553 40.800 0.086 0.000 0.967 75 D HN 0.558 nan 8.370 nan 0.000 0.464 76 F N 1.319 121.276 119.950 0.011 0.000 2.102 76 F HA -0.201 4.346 4.527 0.033 0.000 0.298 76 F C 2.210 178.007 175.800 -0.005 0.000 1.105 76 F CA 0.945 58.952 58.000 0.010 0.000 1.239 76 F CB -0.263 38.743 39.000 0.011 0.000 0.991 76 F HN -0.226 nan 8.300 nan 0.000 0.474 77 V N 0.871 120.851 119.914 0.111 0.000 2.287 77 V HA -0.335 3.805 4.120 0.033 0.000 0.248 77 V C 2.628 178.674 176.094 -0.080 0.000 1.053 77 V CA 2.046 64.350 62.300 0.007 0.000 1.027 77 V CB -0.719 31.132 31.823 0.047 0.000 0.646 77 V HN 0.233 nan 8.190 nan 0.000 0.447 78 R N 0.253 120.724 120.500 -0.049 0.000 2.081 78 R HA -0.077 4.283 4.340 0.033 0.000 0.235 78 R C 2.532 178.771 176.300 -0.102 0.000 1.131 78 R CA 1.607 57.673 56.100 -0.058 0.000 0.960 78 R CB -1.283 28.999 30.300 -0.029 0.000 0.856 78 R HN 0.527 nan 8.270 nan 0.000 0.436 79 S N 0.008 115.616 115.700 -0.152 0.000 2.402 79 S HA -0.106 4.384 4.470 0.033 0.000 0.229 79 S C 1.839 176.282 174.600 -0.261 0.000 1.021 79 S CA 1.025 59.107 58.200 -0.197 0.000 0.974 79 S CB -0.191 62.874 63.200 -0.226 0.000 0.800 79 S HN 0.373 nan 8.310 nan 0.000 0.484 80 C N 1.407 120.496 119.300 -0.352 0.000 2.539 80 C HA 0.322 4.802 4.460 0.033 0.000 0.271 80 C C 1.874 176.768 174.990 -0.160 0.000 1.412 80 C CA -0.165 58.675 59.018 -0.296 0.000 1.729 80 C CB -1.784 25.753 27.740 -0.338 0.000 1.739 80 C HN 0.729 nan 8.230 nan 0.000 0.570 81 G N 1.029 109.753 108.800 -0.126 0.000 2.295 81 G HA2 -0.274 3.706 3.960 0.033 0.000 0.287 81 G HA3 -0.274 3.706 3.960 0.033 0.000 0.287 81 G C -0.243 174.625 174.900 -0.054 0.000 1.055 81 G CA 0.488 45.543 45.100 -0.075 0.000 0.922 81 G HN 0.552 nan 8.290 nan 0.000 0.503 82 M N -1.411 118.154 119.600 -0.058 0.000 2.755 82 M HA 0.694 5.193 4.480 0.033 0.000 0.298 82 M C 0.931 177.224 176.300 -0.012 0.000 1.251 82 M CA -0.153 55.128 55.300 -0.032 0.000 0.817 82 M CB 2.333 34.900 32.600 -0.055 0.000 1.760 82 M HN 0.414 nan 8.290 nan 0.000 0.473 83 T N -2.552 112.011 114.554 0.015 0.000 3.475 83 T HA 0.689 5.059 4.350 0.033 0.000 0.310 83 T C -0.531 174.209 174.700 0.067 0.000 0.963 83 T CA -0.424 61.697 62.100 0.034 0.000 0.985 83 T CB 0.091 68.986 68.868 0.046 0.000 1.198 83 T HN 0.709 nan 8.240 nan 0.000 0.508 84 A N 1.155 124.003 122.820 0.047 0.000 2.422 84 A HA 0.845 5.185 4.320 0.033 0.000 0.302 84 A C -0.971 176.604 177.584 -0.014 0.000 1.041 84 A CA -0.840 51.250 52.037 0.089 0.000 0.708 84 A CB 1.225 20.311 19.000 0.144 0.000 1.257 84 A HN 0.490 nan 8.150 nan 0.000 0.414 85 I N 1.712 122.289 120.570 0.011 0.000 2.412 85 I HA 0.471 4.660 4.170 0.033 0.000 0.296 85 I C -0.667 175.433 176.117 -0.027 0.000 0.987 85 I CA -0.901 60.377 61.300 -0.036 0.000 1.180 85 I CB 2.117 40.084 38.000 -0.055 0.000 1.340 85 I HN 0.315 nan 8.210 nan 0.000 0.455 86 V N 6.524 126.410 119.914 -0.047 0.000 2.357 86 V HA 0.395 4.535 4.120 0.033 0.000 0.284 86 V C -0.182 175.937 176.094 0.042 0.000 1.018 86 V CA -0.724 61.578 62.300 0.002 0.000 0.841 86 V CB 1.376 33.190 31.823 -0.015 0.000 0.991 86 V HN 0.619 nan 8.190 nan 0.000 0.437 87 K N 3.079 123.487 120.400 0.015 0.000 2.270 87 K HA 0.639 4.979 4.320 0.033 0.000 0.255 87 K C 0.252 176.992 176.600 0.235 0.000 0.936 87 K CA -0.584 55.782 56.287 0.132 0.000 0.809 87 K CB 2.500 35.094 32.500 0.156 0.000 1.131 87 K HN 0.812 nan 8.250 nan 0.000 0.427 88 G N 2.466 111.393 108.800 0.212 0.000 2.444 88 G HA2 0.432 4.412 3.960 0.033 0.000 0.268 88 G HA3 0.432 4.412 3.960 0.033 0.000 0.268 88 G C -0.482 174.522 174.900 0.173 0.000 1.203 88 G CA -0.580 44.621 45.100 0.169 0.000 0.835 88 G HN 0.385 nan 8.290 nan 0.000 0.543 89 L N 2.423 123.712 121.223 0.110 0.000 2.322 89 L HA 0.671 5.031 4.340 0.033 0.000 0.281 89 L C 0.516 177.383 176.870 -0.004 0.000 1.014 89 L CA -1.058 53.800 54.840 0.030 0.000 0.815 89 L CB 1.631 43.630 42.059 -0.099 0.000 1.247 89 L HN 0.651 nan 8.230 nan 0.000 0.421 90 R N 1.045 121.541 120.500 -0.006 0.000 2.922 90 R HA 0.518 4.878 4.340 0.033 0.000 0.256 90 R C -1.032 175.269 176.300 0.002 0.000 1.138 90 R CA -0.673 55.422 56.100 -0.009 0.000 0.995 90 R CB 1.173 31.459 30.300 -0.024 0.000 1.226 90 R HN 0.425 nan 8.270 nan 0.000 0.481 91 T N 0.698 115.269 114.554 0.027 0.000 2.817 91 T HA 0.365 4.735 4.350 0.033 0.000 0.295 91 T C 1.028 175.756 174.700 0.046 0.000 0.958 91 T CA 1.221 63.346 62.100 0.041 0.000 1.157 91 T CB 0.256 69.171 68.868 0.079 0.000 0.898 91 T HN 0.821 nan 8.240 nan 0.000 0.536 92 G N 3.237 112.060 108.800 0.038 0.000 2.195 92 G HA2 -0.247 3.733 3.960 0.033 0.000 0.224 92 G HA3 -0.247 3.733 3.960 0.033 0.000 0.224 92 G C 0.374 175.307 174.900 0.054 0.000 0.990 92 G CA -0.220 44.907 45.100 0.045 0.000 0.639 92 G HN 0.790 nan 8.290 nan 0.000 0.514 93 T N 1.736 116.323 114.554 0.055 0.000 2.934 93 T HA 0.327 4.697 4.350 0.033 0.000 0.306 93 T C 0.139 174.909 174.700 0.116 0.000 1.042 93 T CA 0.865 63.017 62.100 0.087 0.000 1.145 93 T CB 1.160 70.076 68.868 0.081 0.000 0.982 93 T HN 0.277 nan 8.240 nan 0.000 0.544 94 D N 2.387 122.870 120.400 0.140 0.000 2.470 94 D HA 0.071 4.731 4.640 0.033 0.000 0.226 94 D C 0.493 176.910 176.300 0.194 0.000 1.196 94 D CA -0.644 53.447 54.000 0.153 0.000 0.979 94 D CB -0.216 40.678 40.800 0.156 0.000 1.059 94 D HN 0.417 nan 8.370 nan 0.000 0.515 95 F N 2.906 122.846 119.950 -0.016 0.000 2.259 95 F HA -0.048 4.473 4.527 -0.010 0.000 0.298 95 F C 1.629 177.376 175.800 -0.090 0.000 1.088 95 F CA 0.992 58.929 58.000 -0.105 0.000 1.358 95 F CB 0.243 39.155 39.000 -0.147 0.000 1.040 95 F HN 0.260 nan 8.300 nan 0.000 0.505 96 E N -0.832 119.311 120.200 -0.096 0.000 2.110 96 E HA -0.235 4.134 4.350 0.033 0.000 0.193 96 E C 1.942 178.509 176.600 -0.055 0.000 0.988 96 E CA 1.460 57.772 56.400 -0.147 0.000 0.804 96 E CB -0.842 28.840 29.700 -0.031 0.000 0.745 96 E HN 0.508 nan 8.360 nan 0.000 0.458 97 Y N 1.752 121.992 120.300 -0.101 0.000 2.200 97 Y HA -0.135 4.430 4.550 0.025 0.000 0.290 97 Y C 1.867 177.735 175.900 -0.054 0.000 1.137 97 Y CA 1.251 59.316 58.100 -0.058 0.000 1.163 97 Y CB -0.022 38.429 38.460 -0.015 0.000 0.988 97 Y HN -0.054 nan 8.280 nan 0.000 0.518 98 E N 0.406 120.546 120.200 -0.100 0.000 2.070 98 E HA -0.227 4.143 4.350 0.033 0.000 0.197 98 E C 2.427 178.943 176.600 -0.140 0.000 1.004 98 E CA 1.523 57.865 56.400 -0.097 0.000 0.805 98 E CB -0.711 29.023 29.700 0.057 0.000 0.744 98 E HN 0.501 nan 8.360 nan 0.000 0.451 99 L N 0.708 121.696 121.223 -0.391 0.000 2.046 99 L HA -0.212 4.148 4.340 0.033 0.000 0.208 99 L C 2.859 179.633 176.870 -0.161 0.000 1.077 99 L CA 1.283 55.918 54.840 -0.341 0.000 0.747 99 L CB -0.394 41.335 42.059 -0.550 0.000 0.896 99 L HN 0.191 nan 8.230 nan 0.000 0.432 100 Q N -0.076 119.638 119.800 -0.143 0.000 2.084 100 Q HA -0.237 4.123 4.340 0.033 0.000 0.202 100 Q C 2.315 178.254 176.000 -0.101 0.000 0.978 100 Q CA 1.641 57.397 55.803 -0.079 0.000 0.844 100 Q CB 0.003 28.752 28.738 0.019 0.000 0.898 100 Q HN 0.510 nan 8.270 nan 0.000 0.426 101 M N -0.508 118.972 119.600 -0.201 0.000 2.175 101 M HA -0.106 4.394 4.480 0.033 0.000 0.264 101 M C 2.301 178.555 176.300 -0.076 0.000 1.063 101 M CA 1.148 56.337 55.300 -0.185 0.000 1.119 101 M CB -0.253 32.149 32.600 -0.330 0.000 1.377 101 M HN 0.278 nan 8.290 nan 0.000 0.415 102 A N 0.291 123.097 122.820 -0.024 0.000 1.883 102 A HA -0.189 4.151 4.320 0.033 0.000 0.217 102 A C 2.119 179.700 177.584 -0.005 0.000 1.186 102 A CA 1.377 53.425 52.037 0.017 0.000 0.624 102 A CB -0.554 18.534 19.000 0.147 0.000 0.822 102 A HN 0.457 nan 8.150 nan 0.000 0.444 103 Q N -1.493 118.300 119.800 -0.012 0.000 2.079 103 Q HA -0.161 4.199 4.340 0.033 0.000 0.200 103 Q C 2.065 178.079 176.000 0.023 0.000 0.974 103 Q CA 1.665 57.466 55.803 -0.004 0.000 0.840 103 Q CB -0.563 28.161 28.738 -0.023 0.000 0.898 103 Q HN 0.672 nan 8.270 nan 0.000 0.430 104 M N 1.708 121.314 119.600 0.009 0.000 2.080 104 M HA -0.146 4.354 4.480 0.033 0.000 0.260 104 M C 1.342 177.686 176.300 0.074 0.000 1.068 104 M CA 1.540 56.868 55.300 0.045 0.000 1.109 104 M CB -0.459 32.149 32.600 0.013 0.000 1.342 104 M HN 0.047 nan 8.290 nan 0.000 0.405 105 N N 0.127 118.842 118.700 0.025 0.000 2.149 105 N HA -0.181 4.579 4.740 0.033 0.000 0.188 105 N C 1.682 177.202 175.510 0.017 0.000 1.019 105 N CA 1.375 54.433 53.050 0.015 0.000 0.857 105 N CB -0.461 38.020 38.487 -0.011 0.000 0.997 105 N HN 0.330 nan 8.380 nan 0.000 0.426 106 K N 0.317 120.729 120.400 0.019 0.000 2.097 106 K HA -0.128 4.212 4.320 0.033 0.000 0.205 106 K C 2.022 178.647 176.600 0.042 0.000 1.050 106 K CA 1.205 57.502 56.287 0.016 0.000 0.938 106 K CB -0.464 32.041 32.500 0.008 0.000 0.718 106 K HN 0.326 nan 8.250 nan 0.000 0.442 107 H N 0.334 119.396 119.070 -0.015 0.000 2.321 107 H HA -0.065 4.511 4.556 0.034 0.000 0.300 107 H C 1.686 177.011 175.328 -0.005 0.000 1.087 107 H CA 2.415 58.458 56.048 -0.009 0.000 1.319 107 H CB -0.120 29.637 29.762 -0.008 0.000 1.379 107 H HN 0.375 nan 8.280 nan 0.000 0.501 108 I N -3.179 117.345 120.570 -0.077 0.000 3.226 108 I HA 0.362 4.551 4.170 0.033 0.000 0.277 108 I C 1.639 177.701 176.117 -0.092 0.000 1.243 108 I CA 1.004 62.227 61.300 -0.129 0.000 1.459 108 I CB 0.441 38.445 38.000 0.007 0.000 1.093 108 I HN 0.293 nan 8.210 nan 0.000 0.453 109 A N 0.566 123.353 122.820 -0.056 0.000 2.733 109 A HA 0.549 4.889 4.320 0.033 0.000 0.232 109 A C 1.555 179.122 177.584 -0.028 0.000 1.251 109 A CA 0.351 52.366 52.037 -0.036 0.000 1.015 109 A CB -0.146 18.846 19.000 -0.013 0.000 1.291 109 A HN 0.701 nan 8.150 nan 0.000 0.595 110 G N -0.437 108.345 108.800 -0.030 0.000 2.166 110 G HA2 -0.208 3.772 3.960 0.033 0.000 0.260 110 G HA3 -0.208 3.772 3.960 0.033 0.000 0.260 110 G C 0.291 175.187 174.900 -0.006 0.000 0.986 110 G CA 0.452 45.542 45.100 -0.017 0.000 0.683 110 G HN 1.043 nan 8.290 nan 0.000 0.527 111 V N 1.743 121.653 119.914 -0.007 0.000 2.488 111 V HA 0.293 4.432 4.120 0.033 0.000 0.277 111 V C 0.343 176.420 176.094 -0.028 0.000 1.046 111 V CA -0.611 61.687 62.300 -0.004 0.000 0.986 111 V CB 1.268 33.090 31.823 -0.001 0.000 0.989 111 V HN 0.282 nan 8.190 nan 0.000 0.475 112 D N 3.052 123.435 120.400 -0.028 0.000 2.264 112 D HA 0.366 5.026 4.640 0.033 0.000 0.249 112 D C 0.014 176.202 176.300 -0.187 0.000 1.070 112 D CA 0.018 53.934 54.000 -0.140 0.000 0.912 112 D CB 1.603 42.294 40.800 -0.180 0.000 1.193 112 D HN 0.498 nan 8.370 nan 0.000 0.427 113 T N 1.742 116.084 114.554 -0.352 0.000 2.809 113 T HA 0.401 4.771 4.350 0.033 0.000 0.284 113 T C -0.369 173.931 174.700 -0.666 0.000 0.992 113 T CA -0.519 61.331 62.100 -0.418 0.000 0.957 113 T CB 0.301 68.895 68.868 -0.458 0.000 0.942 113 T HN 0.068 nan 8.240 nan 0.000 0.439 114 F N 2.564 122.304 119.950 -0.351 0.000 2.420 114 F HA 0.643 5.190 4.527 0.034 0.000 0.342 114 F C -0.217 175.386 175.800 -0.328 0.000 1.113 114 F CA -1.178 56.700 58.000 -0.202 0.000 1.059 114 F CB 0.954 39.967 39.000 0.021 0.000 1.128 114 F HN 0.443 nan 8.300 nan 0.000 0.475 115 F N 2.396 122.510 119.950 0.275 0.000 2.450 115 F HA 0.674 5.235 4.527 0.057 0.000 0.332 115 F C -0.262 175.638 175.800 0.167 0.000 1.093 115 F CA -1.157 56.966 58.000 0.206 0.000 1.003 115 F CB 1.846 40.973 39.000 0.213 0.000 1.151 115 F HN 0.163 nan 8.300 nan 0.000 0.474 116 V N 2.897 122.992 119.914 0.303 0.000 2.623 116 V HA 0.811 4.950 4.120 0.033 0.000 0.304 116 V C -0.790 175.379 176.094 0.125 0.000 1.054 116 V CA -0.772 61.641 62.300 0.188 0.000 0.882 116 V CB 1.416 33.338 31.823 0.164 0.000 1.002 116 V HN 0.962 nan 8.190 nan 0.000 0.424 117 A N 4.792 127.654 122.820 0.071 0.000 2.454 117 A HA 0.576 4.915 4.320 0.033 0.000 0.260 117 A C 0.717 178.323 177.584 0.037 0.000 1.106 117 A CA 0.602 52.655 52.037 0.027 0.000 0.780 117 A CB 0.131 19.129 19.000 -0.004 0.000 1.044 117 A HN 1.533 nan 8.150 nan 0.000 0.498 118 T N 0.925 115.495 114.554 0.027 0.000 2.898 118 T HA 0.502 4.872 4.350 0.033 0.000 0.301 118 T C 0.572 175.292 174.700 0.034 0.000 1.049 118 T CA -0.131 61.986 62.100 0.030 0.000 1.095 118 T CB 0.585 69.456 68.868 0.005 0.000 0.976 118 T HN 1.734 nan 8.240 nan 0.000 0.539 119 A N 4.335 127.192 122.820 0.062 0.000 2.587 119 A HA 0.303 4.643 4.320 0.033 0.000 0.235 119 A C -0.828 176.748 177.584 -0.014 0.000 1.044 119 A CA -0.946 51.115 52.037 0.040 0.000 0.754 119 A CB -0.671 18.381 19.000 0.087 0.000 0.968 119 A HN 0.771 nan 8.150 nan 0.000 0.509 120 P HA -0.258 nan 4.420 nan 0.000 0.216 120 P C 1.512 178.772 177.300 -0.066 0.000 1.157 120 P CA 2.034 65.122 63.100 -0.021 0.000 0.880 120 P CB -0.063 31.631 31.700 -0.011 0.000 0.791 121 R N -1.257 119.123 120.500 -0.200 0.000 2.241 121 R HA -0.128 4.232 4.340 0.033 0.000 0.224 121 R C 0.970 176.857 176.300 -0.689 0.000 1.101 121 R CA 1.517 57.388 56.100 -0.383 0.000 0.995 121 R CB -1.199 28.784 30.300 -0.528 0.000 0.870 121 R HN 0.278 nan 8.270 nan 0.000 0.463 122 Y N 0.972 121.126 120.300 -0.243 0.000 2.636 122 Y HA 0.204 4.773 4.550 0.031 0.000 0.260 122 Y C 1.625 177.295 175.900 -0.384 0.000 1.177 122 Y CA -0.225 57.651 58.100 -0.373 0.000 1.209 122 Y CB 1.025 39.342 38.460 -0.239 0.000 1.166 122 Y HN 0.217 nan 8.280 nan 0.000 0.531 123 S N -0.481 115.091 115.700 -0.212 0.000 2.558 123 S HA -0.060 4.430 4.470 0.033 0.000 0.217 123 S C 0.986 175.576 174.600 -0.016 0.000 0.975 123 S CA 0.049 58.207 58.200 -0.069 0.000 0.912 123 S CB -0.913 62.300 63.200 0.022 0.000 0.776 123 S HN 0.523 nan 8.310 nan 0.000 0.526 124 F N -0.143 119.810 119.950 0.005 0.000 2.682 124 F HA 0.625 5.169 4.527 0.028 0.000 0.308 124 F C 0.244 176.047 175.800 0.006 0.000 1.093 124 F CA -1.014 56.986 58.000 0.000 0.000 1.244 124 F CB -0.135 38.862 39.000 -0.005 0.000 1.052 124 F HN 0.078 nan 8.300 nan 0.000 0.573 125 V N 2.382 122.148 119.914 -0.247 0.000 2.509 125 V HA 0.702 4.842 4.120 0.033 0.000 0.284 125 V C -0.147 175.888 176.094 -0.098 0.000 1.047 125 V CA -0.098 62.124 62.300 -0.131 0.000 0.952 125 V CB 1.361 33.066 31.823 -0.198 0.000 0.988 125 V HN 0.510 nan 8.190 nan 0.000 0.469 126 S N 3.510 119.189 115.700 -0.035 0.000 2.595 126 S HA 0.459 4.949 4.470 0.033 0.000 0.281 126 S C 0.737 175.348 174.600 0.018 0.000 1.117 126 S CA -0.065 58.116 58.200 -0.032 0.000 0.873 126 S CB 1.705 64.914 63.200 0.014 0.000 1.108 126 S HN 0.661 nan 8.310 nan 0.000 0.477 127 S N 1.505 117.246 115.700 0.069 0.000 2.353 127 S HA -0.141 4.349 4.470 0.033 0.000 0.222 127 S C 2.046 176.704 174.600 0.095 0.000 1.035 127 S CA 1.811 60.084 58.200 0.121 0.000 1.025 127 S CB -0.765 62.539 63.200 0.172 0.000 0.902 127 S HN 0.771 nan 8.310 nan 0.000 0.440 128 S N 0.956 116.701 115.700 0.075 0.000 2.359 128 S HA -0.137 4.353 4.470 0.033 0.000 0.222 128 S C 1.840 176.475 174.600 0.059 0.000 1.038 128 S CA 1.452 59.688 58.200 0.061 0.000 1.051 128 S CB -0.497 62.731 63.200 0.048 0.000 0.944 128 S HN 0.340 nan 8.310 nan 0.000 0.433 129 L N 1.503 122.761 121.223 0.059 0.000 2.093 129 L HA 0.184 4.544 4.340 0.033 0.000 0.208 129 L C 2.454 179.366 176.870 0.070 0.000 1.085 129 L CA 1.917 56.795 54.840 0.063 0.000 0.755 129 L CB -1.211 40.891 42.059 0.073 0.000 0.904 129 L HN 0.325 nan 8.230 nan 0.000 0.435 130 A N -0.637 122.227 122.820 0.073 0.000 1.908 130 A HA -0.251 4.089 4.320 0.033 0.000 0.218 130 A C 2.345 179.980 177.584 0.083 0.000 1.181 130 A CA 2.019 54.103 52.037 0.078 0.000 0.627 130 A CB -0.474 18.570 19.000 0.073 0.000 0.818 130 A HN 0.488 nan 8.150 nan 0.000 0.445 131 K N -0.543 119.909 120.400 0.087 0.000 2.025 131 K HA -0.136 4.203 4.320 0.033 0.000 0.207 131 K C 2.020 178.652 176.600 0.053 0.000 1.049 131 K CA 1.612 57.948 56.287 0.080 0.000 0.933 131 K CB -0.193 32.355 32.500 0.079 0.000 0.714 131 K HN 0.622 nan 8.250 nan 0.000 0.438 132 E N 0.427 120.655 120.200 0.047 0.000 2.077 132 E HA -0.147 4.223 4.350 0.033 0.000 0.193 132 E C 2.024 178.646 176.600 0.036 0.000 0.989 132 E CA 1.055 57.477 56.400 0.035 0.000 0.800 132 E CB 0.041 29.761 29.700 0.032 0.000 0.746 132 E HN 0.014 nan 8.360 nan 0.000 0.452 133 V N 1.192 121.134 119.914 0.047 0.000 2.358 133 V HA -0.235 3.905 4.120 0.033 0.000 0.246 133 V C 2.264 178.385 176.094 0.045 0.000 1.047 133 V CA 1.794 64.122 62.300 0.047 0.000 1.035 133 V CB -0.595 31.264 31.823 0.060 0.000 0.658 133 V HN 0.324 nan 8.190 nan 0.000 0.452 134 A N -0.647 122.204 122.820 0.052 0.000 1.930 134 A HA -0.193 4.146 4.320 0.033 0.000 0.217 134 A C 2.231 179.838 177.584 0.038 0.000 1.175 134 A CA 1.933 54.001 52.037 0.051 0.000 0.627 134 A CB -0.465 18.575 19.000 0.067 0.000 0.815 134 A HN 0.487 nan 8.150 nan 0.000 0.443 135 M N -0.498 119.120 119.600 0.031 0.000 2.159 135 M HA -0.052 4.448 4.480 0.033 0.000 0.263 135 M C 0.986 177.295 176.300 0.015 0.000 1.063 135 M CA 1.170 56.480 55.300 0.017 0.000 1.110 135 M CB -0.332 32.273 32.600 0.009 0.000 1.374 135 M HN 0.309 nan 8.290 nan 0.000 0.411 136 L N -0.620 120.614 121.223 0.019 0.000 2.688 136 L HA 0.280 4.639 4.340 0.033 0.000 0.234 136 L C 1.148 178.029 176.870 0.018 0.000 1.192 136 L CA 0.050 54.900 54.840 0.016 0.000 0.984 136 L CB -0.607 41.461 42.059 0.015 0.000 1.232 136 L HN 0.594 nan 8.230 nan 0.000 0.465 137 G N -0.125 108.688 108.800 0.022 0.000 2.175 137 G HA2 -0.226 3.754 3.960 0.033 0.000 0.244 137 G HA3 -0.226 3.754 3.960 0.033 0.000 0.244 137 G C 0.578 175.494 174.900 0.026 0.000 0.982 137 G CA -0.202 44.911 45.100 0.022 0.000 0.641 137 G HN 0.545 nan 8.290 nan 0.000 0.527 138 G N -0.273 108.546 108.800 0.030 0.000 2.503 138 G HA2 0.449 4.429 3.960 0.033 0.000 0.257 138 G HA3 0.449 4.429 3.960 0.033 0.000 0.257 138 G C -0.484 174.442 174.900 0.043 0.000 1.214 138 G CA 0.455 45.576 45.100 0.035 0.000 0.839 138 G HN 0.320 nan 8.290 nan 0.000 0.559 139 D N 0.472 120.899 120.400 0.045 0.000 2.428 139 D HA 0.231 4.891 4.640 0.033 0.000 0.221 139 D C 1.014 177.354 176.300 0.067 0.000 1.123 139 D CA -0.575 53.455 54.000 0.051 0.000 0.869 139 D CB 1.081 41.907 40.800 0.043 0.000 1.032 139 D HN 0.193 nan 8.370 nan 0.000 0.506 140 V N 1.781 121.738 119.914 0.071 0.000 3.177 140 V HA 0.147 4.287 4.120 0.033 0.000 0.342 140 V C 1.547 177.684 176.094 0.071 0.000 1.379 140 V CA 0.379 62.729 62.300 0.084 0.000 1.191 140 V CB -0.434 31.439 31.823 0.085 0.000 1.167 140 V HN 0.453 nan 8.190 nan 0.000 0.471 141 S N 0.136 115.873 115.700 0.062 0.000 2.447 141 S HA -0.109 4.381 4.470 0.033 0.000 0.233 141 S C 1.490 176.122 174.600 0.054 0.000 1.006 141 S CA 1.301 59.532 58.200 0.051 0.000 0.957 141 S CB -0.457 62.769 63.200 0.043 0.000 0.773 141 S HN 0.715 nan 8.310 nan 0.000 0.507 142 E N 0.606 120.850 120.200 0.073 0.000 2.478 142 E HA 0.122 4.491 4.350 0.033 0.000 0.198 142 E C 0.930 177.617 176.600 0.145 0.000 1.046 142 E CA 0.559 57.017 56.400 0.096 0.000 0.870 142 E CB -0.139 29.620 29.700 0.097 0.000 0.818 142 E HN 0.620 nan 8.360 nan 0.000 0.527 143 L N 0.053 121.336 121.223 0.100 0.000 2.966 143 L HA 0.295 4.655 4.340 0.033 0.000 0.262 143 L C 0.075 176.923 176.870 -0.037 0.000 1.165 143 L CA -0.095 54.795 54.840 0.083 0.000 0.978 143 L CB 0.511 42.588 42.059 0.030 0.000 1.337 143 L HN -0.053 nan 8.230 nan 0.000 0.563 144 L N -0.031 121.178 121.223 -0.024 0.000 2.354 144 L HA 0.584 4.944 4.340 0.033 0.000 0.264 144 L C -2.477 174.359 176.870 -0.057 0.000 1.008 144 L CA -1.989 52.823 54.840 -0.046 0.000 0.819 144 L CB 2.223 44.280 42.059 -0.003 0.000 1.339 144 L HN -0.272 nan 8.230 nan 0.000 0.420 145 P HA 0.066 nan 4.420 nan 0.000 0.272 145 P C 0.134 177.413 177.300 -0.036 0.000 1.230 145 P CA -0.249 62.816 63.100 -0.058 0.000 0.788 145 P CB 0.901 32.572 31.700 -0.050 0.000 0.949 146 E N 3.058 123.241 120.200 -0.030 0.000 2.085 146 E HA -0.159 4.210 4.350 0.033 0.000 0.194 146 E C -0.833 175.756 176.600 -0.018 0.000 0.994 146 E CA 2.206 58.595 56.400 -0.017 0.000 0.801 146 E CB -2.067 27.624 29.700 -0.015 0.000 0.743 146 E HN 0.400 nan 8.360 nan 0.000 0.453 147 P HA -0.141 nan 4.420 nan 0.000 0.217 147 P C 1.260 178.526 177.300 -0.057 0.000 1.148 147 P CA 1.025 64.104 63.100 -0.036 0.000 0.828 147 P CB 0.102 31.777 31.700 -0.040 0.000 0.783 148 V N -0.408 119.468 119.914 -0.064 0.000 2.446 148 V HA -0.133 4.007 4.120 0.033 0.000 0.244 148 V C 2.125 178.205 176.094 -0.024 0.000 1.039 148 V CA 1.569 63.813 62.300 -0.093 0.000 1.045 148 V CB -1.078 30.691 31.823 -0.090 0.000 0.681 148 V HN 0.097 nan 8.190 nan 0.000 0.459 149 N N 0.541 119.241 118.700 -0.000 0.000 2.104 149 N HA -0.189 4.570 4.740 0.033 0.000 0.190 149 N C 1.979 177.512 175.510 0.038 0.000 1.024 149 N CA 1.402 54.469 53.050 0.028 0.000 0.853 149 N CB -0.484 38.016 38.487 0.022 0.000 1.008 149 N HN 0.377 nan 8.380 nan 0.000 0.424 150 R N 1.443 121.956 120.500 0.023 0.000 2.096 150 R HA -0.044 4.316 4.340 0.033 0.000 0.240 150 R C 1.898 178.230 176.300 0.054 0.000 1.139 150 R CA 1.362 57.480 56.100 0.030 0.000 0.952 150 R CB -0.074 30.235 30.300 0.016 0.000 0.854 150 R HN 0.220 nan 8.270 nan 0.000 0.436 151 R N -0.075 120.459 120.500 0.057 0.000 2.193 151 R HA -0.064 4.296 4.340 0.033 0.000 0.213 151 R C 2.177 178.627 176.300 0.251 0.000 1.055 151 R CA 0.542 56.721 56.100 0.131 0.000 0.995 151 R CB -0.118 30.227 30.300 0.074 0.000 0.893 151 R HN 0.166 nan 8.270 nan 0.000 0.459 152 L N 0.632 121.981 121.223 0.211 0.000 2.131 152 L HA -0.015 4.345 4.340 0.033 0.000 0.206 152 L C 2.138 179.090 176.870 0.136 0.000 1.087 152 L CA 1.485 56.473 54.840 0.246 0.000 0.767 152 L CB -0.211 41.973 42.059 0.208 0.000 0.917 152 L HN -0.080 nan 8.230 nan 0.000 0.441 153 R N -0.294 120.264 120.500 0.097 0.000 2.080 153 R HA -0.183 4.177 4.340 0.033 0.000 0.236 153 R C 1.910 178.246 176.300 0.060 0.000 1.137 153 R CA 1.954 58.093 56.100 0.066 0.000 0.943 153 R CB -0.402 29.929 30.300 0.051 0.000 0.846 153 R HN 0.389 nan 8.270 nan 0.000 0.431 154 D N -0.412 120.029 120.400 0.069 0.000 2.104 154 D HA -0.180 4.479 4.640 0.033 0.000 0.194 154 D C 1.847 178.176 176.300 0.048 0.000 0.994 154 D CA 1.184 55.218 54.000 0.057 0.000 0.830 154 D CB -0.214 40.625 40.800 0.066 0.000 0.959 154 D HN 0.147 nan 8.370 nan 0.000 0.452 155 R N -0.252 120.284 120.500 0.060 0.000 2.148 155 R HA -0.043 4.316 4.340 0.033 0.000 0.223 155 R C 1.800 178.097 176.300 -0.005 0.000 1.088 155 R CA 0.374 56.482 56.100 0.013 0.000 0.985 155 R CB 0.003 30.286 30.300 -0.029 0.000 0.880 155 R HN 0.068 nan 8.270 nan 0.000 0.451 156 L N 0.448 121.681 121.223 0.017 0.000 2.131 156 L HA -0.009 4.351 4.340 0.033 0.000 0.206 156 L C 0.476 177.353 176.870 0.011 0.000 1.087 156 L CA 1.263 56.109 54.840 0.011 0.000 0.767 156 L CB -0.646 41.429 42.059 0.026 0.000 0.917 156 L HN 0.078 nan 8.230 nan 0.000 0.441 157 N N 0.000 118.710 118.700 0.017 0.000 1.763 157 N HA 0.000 4.760 4.740 0.033 0.000 0.220 157 N CA 0.000 53.059 53.050 0.014 0.000 0.885 157 N CB 0.000 38.498 38.487 0.019 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667