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 1yeu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPGTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 H N 1.963 121.019 119.070 -0.024 0.000 3.216 2 H HA 0.361 4.916 4.556 -0.002 0.000 0.263 2 H C -1.058 174.250 175.328 -0.032 0.000 1.601 2 H CA 0.119 56.153 56.048 -0.024 0.000 1.509 2 H CB 0.319 30.070 29.762 -0.018 0.000 1.759 2 H HN 0.337 nan 8.280 nan 0.000 0.533 3 L N 3.871 125.056 121.223 -0.063 0.000 2.276 3 L HA 0.087 4.425 4.340 -0.002 0.000 0.286 3 L C 1.064 177.883 176.870 -0.084 0.000 1.024 3 L CA -0.389 54.417 54.840 -0.057 0.000 0.826 3 L CB 1.462 43.476 42.059 -0.074 0.000 1.211 3 L HN 0.487 nan 8.230 nan 0.000 0.422 4 T N 0.986 115.513 114.554 -0.045 0.000 2.734 4 T HA 0.173 4.522 4.350 -0.002 0.000 0.314 4 T C -1.687 172.981 174.700 -0.052 0.000 1.057 4 T CA -1.070 61.001 62.100 -0.048 0.000 1.047 4 T CB 0.564 69.424 68.868 -0.013 0.000 0.991 4 T HN 0.371 nan 8.240 nan 0.000 0.540 5 P HA -0.064 nan 4.420 nan 0.000 0.216 5 P C 1.677 178.955 177.300 -0.037 0.000 1.150 5 P CA 0.884 63.958 63.100 -0.043 0.000 0.837 5 P CB 0.055 31.734 31.700 -0.035 0.000 0.786 6 E N -0.178 120.005 120.200 -0.029 0.000 2.106 6 E HA -0.176 4.172 4.350 -0.002 0.000 0.192 6 E C 1.906 178.488 176.600 -0.030 0.000 0.984 6 E CA 1.068 57.454 56.400 -0.024 0.000 0.806 6 E CB -0.258 29.432 29.700 -0.016 0.000 0.750 6 E HN 0.453 nan 8.360 nan 0.000 0.458 7 E N 0.663 120.840 120.200 -0.038 0.000 2.047 7 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 7 E C 2.133 178.686 176.600 -0.078 0.000 0.987 7 E CA 0.877 57.244 56.400 -0.054 0.000 0.799 7 E CB -0.037 29.632 29.700 -0.052 0.000 0.752 7 E HN 0.049 nan 8.360 nan 0.000 0.449 8 K N 0.597 120.951 120.400 -0.076 0.000 2.063 8 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 8 K C 2.409 178.972 176.600 -0.062 0.000 1.048 8 K CA 1.422 57.657 56.287 -0.087 0.000 0.928 8 K CB -0.138 32.316 32.500 -0.078 0.000 0.713 8 K HN -0.049 nan 8.250 nan 0.000 0.442 9 S N -0.201 115.474 115.700 -0.040 0.000 2.368 9 S HA -0.123 4.346 4.470 -0.002 0.000 0.224 9 S C 1.949 176.548 174.600 -0.001 0.000 1.029 9 S CA 1.251 59.441 58.200 -0.018 0.000 0.988 9 S CB -0.286 62.905 63.200 -0.014 0.000 0.838 9 S HN 0.445 nan 8.310 nan 0.000 0.462 10 A N 0.861 123.676 122.820 -0.009 0.000 1.877 10 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 10 A C 2.350 179.966 177.584 0.054 0.000 1.186 10 A CA 1.838 53.884 52.037 0.015 0.000 0.620 10 A CB -1.119 17.880 19.000 -0.001 0.000 0.822 10 A HN 0.447 nan 8.150 nan 0.000 0.443 11 V N -0.312 119.583 119.914 -0.031 0.000 2.261 11 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 11 V C 2.785 178.947 176.094 0.113 0.000 1.047 11 V CA 2.584 64.823 62.300 -0.103 0.000 1.015 11 V CB -1.279 30.316 31.823 -0.380 0.000 0.642 11 V HN 0.615 nan 8.190 nan 0.000 0.446 12 T N 0.089 114.676 114.554 0.056 0.000 2.777 12 T HA -0.104 4.244 4.350 -0.002 0.000 0.266 12 T C 1.975 176.772 174.700 0.161 0.000 1.040 12 T CA 1.337 63.509 62.100 0.119 0.000 1.141 12 T CB -0.504 68.390 68.868 0.043 0.000 0.868 12 T HN 0.572 nan 8.240 nan 0.000 0.444 13 A N 2.002 124.883 122.820 0.102 0.000 1.912 13 A HA -0.209 4.109 4.320 -0.002 0.000 0.217 13 A C 2.205 179.853 177.584 0.107 0.000 1.309 13 A CA 2.163 54.249 52.037 0.082 0.000 0.726 13 A CB -1.380 17.651 19.000 0.051 0.000 0.840 13 A HN 0.421 nan 8.150 nan 0.000 0.473 14 L N -1.403 119.882 121.223 0.102 0.000 2.103 14 L HA -0.241 4.098 4.340 -0.002 0.000 0.215 14 L C 2.428 179.358 176.870 0.099 0.000 1.080 14 L CA 2.463 57.304 54.840 0.002 0.000 0.764 14 L CB -0.335 41.749 42.059 0.041 0.000 0.890 14 L HN 0.729 nan 8.230 nan 0.000 0.435 15 W N 0.035 121.409 121.300 0.124 0.000 2.374 15 W HA -0.128 4.531 4.660 -0.003 0.000 0.288 15 W C 1.958 178.547 176.519 0.115 0.000 1.218 15 W CA 1.263 58.707 57.345 0.165 0.000 1.245 15 W CB -0.365 29.225 29.460 0.217 0.000 1.126 15 W HN 0.381 nan 8.180 nan 0.000 0.545 16 G N 0.683 109.580 108.800 0.161 0.000 2.470 16 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.220 16 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.220 16 G C 1.409 176.305 174.900 -0.006 0.000 1.121 16 G CA 0.548 45.693 45.100 0.073 0.000 0.766 16 G HN 0.266 nan 8.290 nan 0.000 0.553 17 K N -0.087 120.312 120.400 -0.002 0.000 2.444 17 K HA 0.221 4.540 4.320 -0.002 0.000 0.193 17 K C -0.045 176.570 176.600 0.025 0.000 1.024 17 K CA -0.290 56.024 56.287 0.045 0.000 1.077 17 K CB 0.949 33.535 32.500 0.144 0.000 0.833 17 K HN 0.110 nan 8.250 nan 0.000 0.517 18 V N 2.995 122.801 119.914 -0.180 0.000 2.432 18 V HA 0.011 4.130 4.120 -0.002 0.000 0.271 18 V C 0.030 175.923 176.094 -0.334 0.000 1.046 18 V CA -0.832 61.263 62.300 -0.341 0.000 0.945 18 V CB 0.791 32.087 31.823 -0.879 0.000 0.992 18 V HN 0.248 nan 8.190 nan 0.000 0.471 19 N N 4.921 123.453 118.700 -0.280 0.000 2.448 19 N HA 0.036 4.774 4.740 -0.002 0.000 0.250 19 N C 0.875 176.252 175.510 -0.221 0.000 1.136 19 N CA 0.237 53.160 53.050 -0.211 0.000 0.953 19 N CB 1.373 39.750 38.487 -0.183 0.000 1.251 19 N HN 0.520 nan 8.380 nan 0.000 0.502 20 V N 1.724 121.535 119.914 -0.171 0.000 2.427 20 V HA -0.134 3.985 4.120 -0.002 0.000 0.248 20 V C 1.450 177.503 176.094 -0.068 0.000 1.051 20 V CA 1.715 63.946 62.300 -0.115 0.000 1.048 20 V CB -0.588 31.242 31.823 0.012 0.000 0.666 20 V HN 0.415 nan 8.190 nan 0.000 0.456 21 D N 0.926 121.295 120.400 -0.053 0.000 2.157 21 D HA -0.266 4.373 4.640 -0.002 0.000 0.191 21 D C 2.229 178.499 176.300 -0.050 0.000 1.004 21 D CA 2.394 56.372 54.000 -0.036 0.000 0.854 21 D CB -0.205 40.574 40.800 -0.034 0.000 0.936 21 D HN 0.919 nan 8.370 nan 0.000 0.446 22 E N -0.229 119.921 120.200 -0.084 0.000 2.190 22 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 22 E C 1.935 178.475 176.600 -0.100 0.000 0.978 22 E CA 0.447 56.800 56.400 -0.079 0.000 0.839 22 E CB 0.004 29.653 29.700 -0.084 0.000 0.787 22 E HN 0.079 nan 8.360 nan 0.000 0.473 23 V N 1.417 121.227 119.914 -0.173 0.000 2.548 23 V HA -0.085 4.033 4.120 -0.002 0.000 0.249 23 V C 2.427 178.473 176.094 -0.080 0.000 1.055 23 V CA 1.828 64.017 62.300 -0.185 0.000 1.065 23 V CB -0.408 31.237 31.823 -0.297 0.000 0.681 23 V HN 0.537 nan 8.190 nan 0.000 0.462 24 G N -0.048 108.723 108.800 -0.049 0.000 2.408 24 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.217 24 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.217 24 G C 1.601 176.499 174.900 -0.004 0.000 1.150 24 G CA 0.843 45.936 45.100 -0.011 0.000 0.776 24 G HN 0.558 nan 8.290 nan 0.000 0.542 25 G N 0.413 109.208 108.800 -0.009 0.000 2.421 25 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.216 25 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.216 25 G C 1.599 176.502 174.900 0.005 0.000 1.171 25 G CA 0.953 46.053 45.100 0.001 0.000 0.775 25 G HN 0.360 nan 8.290 nan 0.000 0.543 26 E N 0.634 120.838 120.200 0.008 0.000 2.085 26 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 26 E C 2.930 179.535 176.600 0.009 0.000 0.994 26 E CA 1.080 57.492 56.400 0.020 0.000 0.801 26 E CB -0.240 29.498 29.700 0.064 0.000 0.743 26 E HN 0.350 nan 8.360 nan 0.000 0.453 27 A N 0.936 123.759 122.820 0.004 0.000 1.873 27 A HA -0.141 4.178 4.320 -0.002 0.000 0.215 27 A C 2.209 179.808 177.584 0.025 0.000 1.186 27 A CA 1.072 53.113 52.037 0.007 0.000 0.616 27 A CB -0.598 18.395 19.000 -0.011 0.000 0.823 27 A HN 0.247 nan 8.150 nan 0.000 0.442 28 L N 0.039 121.278 121.223 0.026 0.000 2.093 28 L HA 0.052 4.390 4.340 -0.002 0.000 0.208 28 L C 2.375 179.252 176.870 0.011 0.000 1.085 28 L CA 1.952 56.811 54.840 0.031 0.000 0.755 28 L CB -0.831 41.250 42.059 0.038 0.000 0.904 28 L HN 0.321 nan 8.230 nan 0.000 0.435 29 G N -0.628 108.178 108.800 0.010 0.000 2.459 29 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.217 29 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.217 29 G C 1.772 176.674 174.900 0.004 0.000 1.183 29 G CA 0.876 45.978 45.100 0.004 0.000 0.776 29 G HN 0.367 nan 8.290 nan 0.000 0.552 30 R N -0.552 119.949 120.500 0.002 0.000 2.115 30 R HA 0.047 4.386 4.340 -0.002 0.000 0.230 30 R C 2.530 178.844 176.300 0.023 0.000 1.111 30 R CA 0.939 57.031 56.100 -0.013 0.000 0.976 30 R CB -0.438 29.844 30.300 -0.029 0.000 0.870 30 R HN 0.389 nan 8.270 nan 0.000 0.445 31 L N 1.056 122.328 121.223 0.081 0.000 2.012 31 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 31 L C 1.861 178.833 176.870 0.170 0.000 1.073 31 L CA 1.764 56.714 54.840 0.183 0.000 0.748 31 L CB -0.252 41.915 42.059 0.179 0.000 0.891 31 L HN 0.134 nan 8.230 nan 0.000 0.431 32 L N -1.746 119.533 121.223 0.094 0.000 2.291 32 L HA -0.122 4.217 4.340 -0.002 0.000 0.214 32 L C 2.224 179.126 176.870 0.054 0.000 1.120 32 L CA 0.362 55.255 54.840 0.089 0.000 0.799 32 L CB -0.347 41.730 42.059 0.031 0.000 0.925 32 L HN 0.157 nan 8.230 nan 0.000 0.446 33 V N -1.245 118.675 119.914 0.010 0.000 2.426 33 V HA -0.128 3.991 4.120 -0.002 0.000 0.242 33 V C 2.257 178.298 176.094 -0.088 0.000 1.036 33 V CA 0.940 63.222 62.300 -0.029 0.000 1.044 33 V CB 0.462 32.259 31.823 -0.043 0.000 0.688 33 V HN 0.128 nan 8.190 nan 0.000 0.462 34 V N -1.203 118.612 119.914 -0.164 0.000 2.515 34 V HA -0.139 3.980 4.120 -0.002 0.000 0.250 34 V C 0.830 176.571 176.094 -0.588 0.000 1.058 34 V CA 1.406 63.460 62.300 -0.410 0.000 1.064 34 V CB -0.584 30.892 31.823 -0.579 0.000 0.675 34 V HN 0.616 nan 8.190 nan 0.000 0.461 35 Y N -0.858 119.463 120.300 0.035 0.000 2.638 35 Y HA 0.395 4.943 4.550 -0.003 0.000 0.367 35 Y C -1.787 174.149 175.900 0.060 0.000 1.001 35 Y CA -3.022 55.106 58.100 0.048 0.000 1.133 35 Y CB 0.247 38.744 38.460 0.062 0.000 1.199 35 Y HN 0.196 nan 8.280 nan 0.000 0.642 36 P HA -0.193 nan 4.420 nan 0.000 0.219 36 P C 1.790 179.158 177.300 0.113 0.000 1.144 36 P CA 1.872 65.030 63.100 0.097 0.000 0.806 36 P CB 0.316 32.047 31.700 0.051 0.000 0.771 37 G N -0.359 108.523 108.800 0.136 0.000 2.450 37 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.220 37 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.220 37 G C 1.245 176.226 174.900 0.135 0.000 1.130 37 G CA 1.443 46.604 45.100 0.102 0.000 0.760 37 G HN 0.401 nan 8.290 nan 0.000 0.557 38 T N -1.880 112.821 114.554 0.246 0.000 3.317 38 T HA 0.199 4.548 4.350 -0.002 0.000 0.250 38 T C 1.711 176.673 174.700 0.438 0.000 1.106 38 T CA 0.373 62.717 62.100 0.407 0.000 0.986 38 T CB 0.156 69.273 68.868 0.415 0.000 1.010 38 T HN 0.387 nan 8.240 nan 0.000 0.560 39 Q N 0.726 120.667 119.800 0.235 0.000 2.408 39 Q HA 0.113 4.452 4.340 -0.002 0.000 0.205 39 Q C 2.447 178.481 176.000 0.058 0.000 0.919 39 Q CA 0.098 56.032 55.803 0.219 0.000 0.932 39 Q CB 0.063 28.873 28.738 0.121 0.000 1.058 39 Q HN 0.705 nan 8.270 nan 0.000 0.517 40 R N -0.180 120.223 120.500 -0.161 0.000 2.241 40 R HA -0.083 4.256 4.340 -0.002 0.000 0.224 40 R C 0.717 176.679 176.300 -0.564 0.000 1.101 40 R CA 1.164 57.023 56.100 -0.402 0.000 0.995 40 R CB -0.208 29.716 30.300 -0.626 0.000 0.870 40 R HN 0.145 nan 8.270 nan 0.000 0.463 41 F N -0.228 119.577 119.950 -0.241 0.000 2.754 41 F HA 0.259 4.786 4.527 0.000 0.000 0.297 41 F C 0.372 175.626 175.800 -0.911 0.000 1.122 41 F CA -0.079 57.569 58.000 -0.586 0.000 1.400 41 F CB 0.350 38.875 39.000 -0.792 0.000 1.117 41 F HN -0.121 nan 8.300 nan 0.000 0.587 42 F N -0.123 119.745 119.950 -0.137 0.000 2.879 42 F HA 0.229 4.754 4.527 -0.003 0.000 0.354 42 F C 1.311 176.950 175.800 -0.269 0.000 1.291 42 F CA -0.848 56.891 58.000 -0.436 0.000 1.238 42 F CB -0.647 37.865 39.000 -0.814 0.000 1.005 42 F HN -0.000 nan 8.300 nan 0.000 0.508 43 E N -0.404 119.775 120.200 -0.035 0.000 2.267 43 E HA -0.208 4.140 4.350 -0.002 0.000 0.197 43 E C 1.949 178.592 176.600 0.072 0.000 0.998 43 E CA 1.470 57.880 56.400 0.016 0.000 0.830 43 E CB -0.296 29.394 29.700 -0.017 0.000 0.751 43 E HN 0.411 nan 8.360 nan 0.000 0.491 44 S N -0.052 115.702 115.700 0.091 0.000 2.603 44 S HA 0.009 4.477 4.470 -0.002 0.000 0.220 44 S C 1.126 175.937 174.600 0.352 0.000 0.967 44 S CA -0.171 58.135 58.200 0.176 0.000 0.920 44 S CB -0.265 63.036 63.200 0.167 0.000 0.773 44 S HN 0.142 nan 8.310 nan 0.000 0.529 45 F N 2.718 122.726 119.950 0.097 0.000 2.811 45 F HA 0.388 4.914 4.527 -0.002 0.000 0.301 45 F C 1.980 177.810 175.800 0.049 0.000 1.151 45 F CA -0.564 57.480 58.000 0.074 0.000 1.412 45 F CB -0.757 38.289 39.000 0.077 0.000 1.113 45 F HN 0.474 nan 8.300 nan 0.000 0.579 46 G N 0.614 109.543 108.800 0.216 0.000 2.554 46 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.253 46 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.253 46 G C -0.477 174.487 174.900 0.106 0.000 1.172 46 G CA -0.058 45.117 45.100 0.124 0.000 0.950 46 G HN 0.359 nan 8.290 nan 0.000 0.557 47 D N 1.271 121.720 120.400 0.080 0.000 2.295 47 D HA 0.542 5.181 4.640 -0.002 0.000 0.248 47 D C 0.947 177.287 176.300 0.067 0.000 1.154 47 D CA -0.281 53.756 54.000 0.061 0.000 0.857 47 D CB 0.329 41.154 40.800 0.040 0.000 1.117 47 D HN 0.528 nan 8.370 nan 0.000 0.468 48 L N 3.303 124.564 121.223 0.063 0.000 3.288 48 L HA 0.187 4.525 4.340 -0.002 0.000 0.293 48 L C 1.375 178.267 176.870 0.038 0.000 1.294 48 L CA -0.300 54.575 54.840 0.058 0.000 1.006 48 L CB 0.239 42.343 42.059 0.074 0.000 1.407 48 L HN 0.415 nan 8.230 nan 0.000 0.592 49 S N -2.045 113.672 115.700 0.029 0.000 2.470 49 S HA 0.028 4.497 4.470 -0.002 0.000 0.225 49 S C 1.024 175.631 174.600 0.011 0.000 1.006 49 S CA 0.529 58.740 58.200 0.019 0.000 0.934 49 S CB -0.166 63.043 63.200 0.016 0.000 0.778 49 S HN 0.518 nan 8.310 nan 0.000 0.517 50 T N -2.187 112.373 114.554 0.010 0.000 2.864 50 T HA 0.586 4.934 4.350 -0.002 0.000 0.289 50 T C -2.643 172.057 174.700 -0.000 0.000 1.082 50 T CA -1.829 60.272 62.100 0.002 0.000 1.009 50 T CB 1.337 70.205 68.868 -0.000 0.000 1.234 50 T HN -0.229 nan 8.240 nan 0.000 0.526 51 P HA -0.055 nan 4.420 nan 0.000 0.215 51 P C 0.921 178.216 177.300 -0.009 0.000 1.157 51 P CA 1.192 64.284 63.100 -0.014 0.000 0.874 51 P CB 0.008 31.694 31.700 -0.023 0.000 0.790 52 D N -0.744 119.652 120.400 -0.007 0.000 2.117 52 D HA -0.084 4.554 4.640 -0.002 0.000 0.198 52 D C 2.017 178.317 176.300 0.000 0.000 0.982 52 D CA 1.449 55.446 54.000 -0.005 0.000 0.828 52 D CB -0.867 39.930 40.800 -0.006 0.000 0.967 52 D HN 0.051 nan 8.370 nan 0.000 0.464 53 A N 0.764 123.587 122.820 0.005 0.000 1.978 53 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 53 A C 2.494 180.089 177.584 0.018 0.000 1.170 53 A CA 1.275 53.319 52.037 0.012 0.000 0.636 53 A CB -0.569 18.442 19.000 0.017 0.000 0.810 53 A HN 0.163 nan 8.150 nan 0.000 0.448 54 V N -0.596 119.329 119.914 0.017 0.000 2.379 54 V HA -0.161 3.958 4.120 -0.002 0.000 0.243 54 V C 2.549 178.652 176.094 0.015 0.000 1.035 54 V CA 1.654 63.969 62.300 0.024 0.000 1.035 54 V CB -0.504 31.331 31.823 0.020 0.000 0.673 54 V HN 0.469 nan 8.190 nan 0.000 0.457 55 M N 0.611 120.213 119.600 0.003 0.000 2.213 55 M HA -0.009 4.470 4.480 -0.002 0.000 0.263 55 M C 1.986 178.285 176.300 -0.002 0.000 1.062 55 M CA 1.745 57.044 55.300 -0.002 0.000 1.105 55 M CB -1.500 31.095 32.600 -0.008 0.000 1.385 55 M HN 0.421 nan 8.290 nan 0.000 0.417 56 G N -0.170 108.628 108.800 -0.003 0.000 3.088 56 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.217 56 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.217 56 G C 0.497 175.391 174.900 -0.011 0.000 1.159 56 G CA -0.276 44.820 45.100 -0.007 0.000 0.760 56 G HN 0.359 nan 8.290 nan 0.000 0.550 57 N N 1.249 119.944 118.700 -0.008 0.000 2.475 57 N HA 0.143 4.882 4.740 -0.002 0.000 0.267 57 N C -1.526 173.953 175.510 -0.051 0.000 1.169 57 N CA -1.629 51.410 53.050 -0.018 0.000 0.947 57 N CB 2.183 40.674 38.487 0.007 0.000 1.061 57 N HN -0.128 nan 8.380 nan 0.000 0.466 58 P HA -0.062 nan 4.420 nan 0.000 0.218 58 P C 0.728 177.943 177.300 -0.142 0.000 1.149 58 P CA 1.372 64.425 63.100 -0.078 0.000 0.817 58 P CB 0.417 32.080 31.700 -0.062 0.000 0.785 59 K N -0.664 119.589 120.400 -0.246 0.000 2.103 59 K HA -0.020 4.299 4.320 -0.002 0.000 0.204 59 K C 1.938 178.151 176.600 -0.645 0.000 1.052 59 K CA 0.864 56.836 56.287 -0.525 0.000 0.945 59 K CB -0.614 31.433 32.500 -0.755 0.000 0.722 59 K HN -0.023 nan 8.250 nan 0.000 0.443 60 V N 2.090 121.794 119.914 -0.350 0.000 2.295 60 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 60 V C 1.961 178.047 176.094 -0.013 0.000 1.049 60 V CA 1.804 64.074 62.300 -0.051 0.000 1.024 60 V CB -0.389 31.458 31.823 0.041 0.000 0.648 60 V HN 0.294 nan 8.190 nan 0.000 0.447 61 K N 0.435 120.808 120.400 -0.043 0.000 2.057 61 K HA -0.078 4.240 4.320 -0.002 0.000 0.207 61 K C 2.307 178.903 176.600 -0.008 0.000 1.049 61 K CA 1.435 57.712 56.287 -0.018 0.000 0.931 61 K CB -0.447 32.038 32.500 -0.024 0.000 0.714 61 K HN 0.467 nan 8.250 nan 0.000 0.440 62 A N 1.021 123.825 122.820 -0.026 0.000 1.898 62 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 62 A C 1.999 179.622 177.584 0.064 0.000 1.181 62 A CA 1.756 53.795 52.037 0.002 0.000 0.620 62 A CB -0.719 18.267 19.000 -0.025 0.000 0.819 62 A HN 0.329 nan 8.150 nan 0.000 0.442 63 H N -0.282 118.783 119.070 -0.009 0.000 2.321 63 H HA -0.013 4.542 4.556 -0.002 0.000 0.300 63 H C 2.217 177.619 175.328 0.123 0.000 1.087 63 H CA 1.690 57.809 56.048 0.118 0.000 1.319 63 H CB -0.652 29.289 29.762 0.298 0.000 1.379 63 H HN 0.346 nan 8.280 nan 0.000 0.501 64 G N 0.274 109.107 108.800 0.056 0.000 2.450 64 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.220 64 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.220 64 G C 1.726 176.618 174.900 -0.012 0.000 1.130 64 G CA 0.984 46.086 45.100 0.003 0.000 0.760 64 G HN 0.477 nan 8.290 nan 0.000 0.557 65 K N 0.485 120.886 120.400 0.001 0.000 2.062 65 K HA 0.002 4.321 4.320 -0.002 0.000 0.205 65 K C 2.435 179.051 176.600 0.027 0.000 1.051 65 K CA 1.047 57.345 56.287 0.019 0.000 0.941 65 K CB -0.176 32.335 32.500 0.018 0.000 0.719 65 K HN 0.189 nan 8.250 nan 0.000 0.440 66 K N 0.365 120.763 120.400 -0.003 0.000 2.044 66 K HA -0.146 4.173 4.320 -0.002 0.000 0.210 66 K C 2.041 178.649 176.600 0.014 0.000 1.049 66 K CA 1.777 58.066 56.287 0.003 0.000 0.927 66 K CB -0.216 32.262 32.500 -0.037 0.000 0.713 66 K HN -0.000 nan 8.250 nan 0.000 0.443 67 V N 1.971 121.848 119.914 -0.062 0.000 2.287 67 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 67 V C 2.283 178.470 176.094 0.154 0.000 1.053 67 V CA 1.502 63.818 62.300 0.028 0.000 1.027 67 V CB -0.379 31.438 31.823 -0.011 0.000 0.646 67 V HN 0.361 nan 8.190 nan 0.000 0.447 68 L N 0.323 121.631 121.223 0.142 0.000 2.201 68 L HA -0.091 4.248 4.340 -0.002 0.000 0.212 68 L C 2.489 179.559 176.870 0.332 0.000 1.105 68 L CA 1.946 56.937 54.840 0.252 0.000 0.775 68 L CB -1.354 40.815 42.059 0.183 0.000 0.913 68 L HN 0.506 nan 8.230 nan 0.000 0.440 69 G N -0.695 108.236 108.800 0.219 0.000 2.402 69 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 69 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 69 G C 1.738 176.752 174.900 0.190 0.000 1.162 69 G CA 0.767 45.984 45.100 0.195 0.000 0.777 69 G HN 0.484 nan 8.290 nan 0.000 0.539 70 A N 0.277 123.215 122.820 0.196 0.000 1.898 70 A HA 0.110 4.428 4.320 -0.002 0.000 0.216 70 A C 2.161 179.905 177.584 0.268 0.000 1.181 70 A CA 1.385 53.537 52.037 0.191 0.000 0.620 70 A CB -0.559 18.601 19.000 0.267 0.000 0.819 70 A HN 0.336 nan 8.150 nan 0.000 0.442 71 F N 0.827 120.894 119.950 0.194 0.000 2.095 71 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 71 F C 2.757 178.575 175.800 0.029 0.000 1.104 71 F CA 1.904 59.994 58.000 0.150 0.000 1.232 71 F CB -0.316 38.750 39.000 0.110 0.000 0.987 71 F HN 0.210 nan 8.300 nan 0.000 0.475 72 S N 0.013 115.884 115.700 0.286 0.000 2.374 72 S HA -0.245 4.223 4.470 -0.002 0.000 0.227 72 S C 1.667 176.269 174.600 0.003 0.000 1.037 72 S CA 1.680 59.978 58.200 0.164 0.000 1.024 72 S CB -0.494 62.926 63.200 0.367 0.000 0.861 72 S HN 0.443 nan 8.310 nan 0.000 0.456 73 D N 0.568 120.975 120.400 0.012 0.000 2.149 73 D HA -0.061 4.578 4.640 -0.002 0.000 0.198 73 D C 2.062 178.320 176.300 -0.070 0.000 0.990 73 D CA 1.224 55.206 54.000 -0.031 0.000 0.839 73 D CB -0.837 39.885 40.800 -0.131 0.000 0.948 73 D HN 0.499 nan 8.370 nan 0.000 0.460 74 G N 0.802 109.491 108.800 -0.184 0.000 2.422 74 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.218 74 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.218 74 G C 1.688 176.471 174.900 -0.196 0.000 1.146 74 G CA 0.118 45.110 45.100 -0.179 0.000 0.769 74 G HN 0.263 nan 8.290 nan 0.000 0.547 75 L N 0.577 121.612 121.223 -0.313 0.000 2.362 75 L HA 0.030 4.368 4.340 -0.002 0.000 0.219 75 L C 2.947 179.689 176.870 -0.214 0.000 1.134 75 L CA 0.810 55.459 54.840 -0.319 0.000 0.807 75 L CB -0.310 41.458 42.059 -0.485 0.000 0.927 75 L HN 0.336 nan 8.230 nan 0.000 0.447 76 A N -1.427 121.288 122.820 -0.176 0.000 2.251 76 A HA 0.002 4.320 4.320 -0.002 0.000 0.209 76 A C 0.268 177.500 177.584 -0.587 0.000 1.187 76 A CA 0.286 52.142 52.037 -0.302 0.000 0.823 76 A CB -0.453 18.380 19.000 -0.279 0.000 0.846 76 A HN 0.518 nan 8.150 nan 0.000 0.486 77 H N -1.316 117.669 119.070 -0.141 0.000 2.947 77 H HA 0.306 4.861 4.556 -0.002 0.000 0.222 77 H C 0.711 175.967 175.328 -0.120 0.000 1.414 77 H CA -0.413 55.559 56.048 -0.126 0.000 1.224 77 H CB 0.023 29.697 29.762 -0.147 0.000 2.100 77 H HN 0.187 nan 8.280 nan 0.000 0.524 78 L N -0.143 121.047 121.223 -0.055 0.000 2.191 78 L HA -0.138 4.200 4.340 -0.002 0.000 0.212 78 L C 0.955 177.802 176.870 -0.040 0.000 1.103 78 L CA 1.254 56.054 54.840 -0.068 0.000 0.769 78 L CB 0.098 42.094 42.059 -0.105 0.000 0.908 78 L HN 0.449 nan 8.230 nan 0.000 0.438 79 D N -0.898 119.485 120.400 -0.028 0.000 2.340 79 D HA -0.035 4.604 4.640 -0.002 0.000 0.220 79 D C 0.566 176.866 176.300 -0.001 0.000 1.039 79 D CA 0.539 54.526 54.000 -0.021 0.000 0.866 79 D CB 0.023 40.805 40.800 -0.030 0.000 0.913 79 D HN 0.158 nan 8.370 nan 0.000 0.523 80 N N 0.372 119.080 118.700 0.013 0.000 2.646 80 N HA 0.117 4.856 4.740 -0.002 0.000 0.296 80 N C 0.844 176.349 175.510 -0.009 0.000 1.886 80 N CA -0.052 53.000 53.050 0.003 0.000 0.855 80 N CB 0.026 38.509 38.487 -0.006 0.000 1.336 80 N HN -0.103 nan 8.380 nan 0.000 0.496 81 L N 0.045 121.282 121.223 0.025 0.000 2.131 81 L HA -0.106 4.232 4.340 -0.002 0.000 0.210 81 L C 1.984 178.929 176.870 0.125 0.000 1.092 81 L CA 1.049 55.945 54.840 0.093 0.000 0.759 81 L CB -0.114 42.010 42.059 0.108 0.000 0.903 81 L HN 0.295 nan 8.230 nan 0.000 0.435 82 K N -0.037 120.406 120.400 0.071 0.000 2.097 82 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 82 K C 2.168 178.745 176.600 -0.038 0.000 1.050 82 K CA 1.317 57.633 56.287 0.048 0.000 0.938 82 K CB -0.432 32.114 32.500 0.076 0.000 0.718 82 K HN 0.382 nan 8.250 nan 0.000 0.442 83 G N 1.036 109.798 108.800 -0.063 0.000 2.404 83 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.215 83 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.215 83 G C 1.511 176.315 174.900 -0.160 0.000 1.174 83 G CA 1.089 46.125 45.100 -0.107 0.000 0.780 83 G HN 0.189 nan 8.290 nan 0.000 0.537 84 T N 0.820 115.233 114.554 -0.235 0.000 2.759 84 T HA -0.073 4.275 4.350 -0.002 0.000 0.269 84 T C 1.585 176.007 174.700 -0.464 0.000 1.042 84 T CA 0.888 62.729 62.100 -0.431 0.000 1.140 84 T CB -0.248 68.257 68.868 -0.605 0.000 0.864 84 T HN 0.207 nan 8.240 nan 0.000 0.455 85 F N 0.498 120.366 119.950 -0.136 0.000 2.664 85 F HA 0.538 5.064 4.527 -0.002 0.000 0.303 85 F C 1.959 177.697 175.800 -0.103 0.000 1.092 85 F CA -0.917 57.009 58.000 -0.124 0.000 1.305 85 F CB -0.428 38.484 39.000 -0.146 0.000 1.054 85 F HN 0.084 nan 8.300 nan 0.000 0.565 86 A N 0.097 122.925 122.820 0.013 0.000 1.902 86 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 86 A C 2.359 179.946 177.584 0.004 0.000 1.181 86 A CA 2.373 54.393 52.037 -0.028 0.000 0.623 86 A CB -1.202 17.737 19.000 -0.101 0.000 0.818 86 A HN 0.378 nan 8.150 nan 0.000 0.443 87 T N -2.367 112.187 114.554 -0.000 0.000 2.867 87 T HA -0.041 4.307 4.350 -0.002 0.000 0.268 87 T C 1.653 176.394 174.700 0.068 0.000 1.057 87 T CA 1.254 63.364 62.100 0.018 0.000 1.136 87 T CB -0.270 68.597 68.868 -0.002 0.000 0.874 87 T HN 0.078 nan 8.240 nan 0.000 0.466 88 L N 1.496 122.788 121.223 0.115 0.000 2.109 88 L HA 0.150 4.488 4.340 -0.002 0.000 0.207 88 L C 2.915 179.925 176.870 0.234 0.000 1.086 88 L CA 1.109 56.075 54.840 0.211 0.000 0.760 88 L CB -1.483 40.725 42.059 0.249 0.000 0.910 88 L HN 0.374 nan 8.230 nan 0.000 0.437 89 S N -0.144 115.635 115.700 0.132 0.000 2.359 89 S HA -0.241 4.228 4.470 -0.002 0.000 0.223 89 S C 1.793 176.438 174.600 0.075 0.000 1.039 89 S CA 1.844 60.127 58.200 0.138 0.000 1.042 89 S CB -0.082 63.200 63.200 0.136 0.000 0.915 89 S HN 0.659 nan 8.310 nan 0.000 0.439 90 E N 0.542 120.762 120.200 0.034 0.000 2.150 90 E HA -0.101 4.247 4.350 -0.002 0.000 0.193 90 E C 2.181 178.743 176.600 -0.063 0.000 0.985 90 E CA 0.980 57.360 56.400 -0.033 0.000 0.814 90 E CB -0.386 29.322 29.700 0.014 0.000 0.752 90 E HN 0.473 nan 8.360 nan 0.000 0.466 91 L N 0.991 122.215 121.223 0.003 0.000 1.994 91 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 91 L C 2.206 179.014 176.870 -0.103 0.000 1.071 91 L CA 1.952 56.766 54.840 -0.042 0.000 0.745 91 L CB -0.293 41.763 42.059 -0.005 0.000 0.892 91 L HN 0.031 nan 8.230 nan 0.000 0.431 92 H N -1.893 117.148 119.070 -0.049 0.000 2.421 92 H HA -0.197 4.358 4.556 -0.002 0.000 0.298 92 H C 2.333 177.566 175.328 -0.159 0.000 1.087 92 H CA 1.741 57.789 56.048 0.000 0.000 1.330 92 H CB -0.619 29.305 29.762 0.271 0.000 1.388 92 H HN 0.561 nan 8.280 nan 0.000 0.526 93 C N 0.319 119.398 119.300 -0.367 0.000 2.541 93 C HA -0.104 4.355 4.460 -0.002 0.000 0.282 93 C C 2.364 177.107 174.990 -0.412 0.000 1.263 93 C CA 1.142 59.705 59.018 -0.760 0.000 1.709 93 C CB -0.503 26.461 27.740 -1.294 0.000 2.097 93 C HN 0.540 nan 8.230 nan 0.000 0.480 94 D N 0.286 120.493 120.400 -0.322 0.000 2.123 94 D HA -0.053 4.585 4.640 -0.002 0.000 0.200 94 D C 2.304 178.414 176.300 -0.317 0.000 0.976 94 D CA 1.169 55.048 54.000 -0.202 0.000 0.831 94 D CB -0.288 40.465 40.800 -0.078 0.000 0.974 94 D HN 0.482 nan 8.370 nan 0.000 0.469 95 K N -0.001 120.188 120.400 -0.351 0.000 2.168 95 K HA 0.197 4.516 4.320 -0.002 0.000 0.201 95 K C 2.172 178.430 176.600 -0.570 0.000 1.049 95 K CA 0.187 56.254 56.287 -0.366 0.000 0.974 95 K CB 0.054 32.434 32.500 -0.199 0.000 0.792 95 K HN 0.188 nan 8.250 nan 0.000 0.463 96 L N 0.374 121.298 121.223 -0.498 0.000 2.554 96 L HA 0.112 4.451 4.340 -0.002 0.000 0.225 96 L C -0.332 176.404 176.870 -0.223 0.000 1.104 96 L CA -0.004 54.631 54.840 -0.340 0.000 0.866 96 L CB -0.404 41.477 42.059 -0.295 0.000 1.047 96 L HN 0.297 nan 8.230 nan 0.000 0.468 97 H N -0.633 118.436 119.070 -0.002 0.000 2.677 97 H HA -0.107 4.448 4.556 -0.002 0.000 0.321 97 H C -0.326 175.069 175.328 0.112 0.000 1.171 97 H CA 0.142 56.224 56.048 0.057 0.000 1.139 97 H CB -2.140 27.668 29.762 0.077 0.000 1.515 97 H HN 0.058 nan 8.280 nan 0.000 0.423 98 V N 1.337 121.296 119.914 0.074 0.000 2.383 98 V HA 0.045 4.164 4.120 -0.002 0.000 0.275 98 V C 1.044 177.101 176.094 -0.063 0.000 1.036 98 V CA -0.645 61.551 62.300 -0.173 0.000 0.889 98 V CB 1.898 33.520 31.823 -0.335 0.000 0.985 98 V HN 0.310 nan 8.190 nan 0.000 0.459 99 D N 7.634 127.976 120.400 -0.096 0.000 2.434 99 D HA 0.075 4.714 4.640 -0.002 0.000 0.252 99 D C -1.497 174.496 176.300 -0.510 0.000 1.185 99 D CA -1.609 52.288 54.000 -0.173 0.000 0.886 99 D CB 1.846 42.610 40.800 -0.060 0.000 1.148 99 D HN 0.243 nan 8.370 nan 0.000 0.483 100 P HA -0.126 nan 4.420 nan 0.000 0.223 100 P C 0.978 177.900 177.300 -0.630 0.000 1.144 100 P CA 0.647 63.146 63.100 -1.003 0.000 0.783 100 P CB 0.337 31.600 31.700 -0.728 0.000 0.771 101 E N 0.608 120.579 120.200 -0.382 0.000 2.160 101 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 101 E C 1.456 177.911 176.600 -0.241 0.000 0.991 101 E CA 1.531 57.788 56.400 -0.239 0.000 0.810 101 E CB -1.091 28.511 29.700 -0.163 0.000 0.742 101 E HN 0.304 nan 8.360 nan 0.000 0.466 102 N N -0.950 117.555 118.700 -0.324 0.000 2.289 102 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 102 N C 1.097 176.539 175.510 -0.115 0.000 1.016 102 N CA 0.998 53.911 53.050 -0.227 0.000 0.872 102 N CB -0.189 38.170 38.487 -0.214 0.000 0.973 102 N HN 0.144 nan 8.380 nan 0.000 0.433 103 F N 1.189 121.077 119.950 -0.104 0.000 2.171 103 F HA -0.044 4.483 4.527 -0.001 0.000 0.300 103 F C 2.092 177.849 175.800 -0.070 0.000 1.090 103 F CA 0.821 58.763 58.000 -0.096 0.000 1.293 103 F CB -0.531 38.387 39.000 -0.137 0.000 1.013 103 F HN 0.013 nan 8.300 nan 0.000 0.486 104 R N 0.072 120.616 120.500 0.074 0.000 2.090 104 R HA -0.044 4.295 4.340 -0.002 0.000 0.228 104 R C 2.210 178.507 176.300 -0.005 0.000 1.110 104 R CA 0.941 57.059 56.100 0.030 0.000 0.973 104 R CB -0.631 29.664 30.300 -0.008 0.000 0.869 104 R HN 0.314 nan 8.270 nan 0.000 0.440 105 L N 0.570 121.747 121.223 -0.076 0.000 2.017 105 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 105 L C 2.414 179.276 176.870 -0.013 0.000 1.073 105 L CA 0.790 55.533 54.840 -0.161 0.000 0.745 105 L CB -0.519 41.299 42.059 -0.403 0.000 0.894 105 L HN 0.183 nan 8.230 nan 0.000 0.432 106 L N 0.526 121.778 121.223 0.047 0.000 2.083 106 L HA -0.053 4.286 4.340 -0.002 0.000 0.209 106 L C 2.334 179.246 176.870 0.069 0.000 1.083 106 L CA 2.111 57.005 54.840 0.089 0.000 0.752 106 L CB -1.310 40.824 42.059 0.125 0.000 0.899 106 L HN 0.132 nan 8.230 nan 0.000 0.433 107 G N -0.577 108.269 108.800 0.077 0.000 2.440 107 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.218 107 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.218 107 G C 1.447 176.398 174.900 0.085 0.000 1.154 107 G CA 0.871 46.022 45.100 0.085 0.000 0.767 107 G HN 0.464 nan 8.290 nan 0.000 0.552 108 N N 0.079 118.827 118.700 0.082 0.000 2.270 108 N HA -0.050 4.689 4.740 -0.002 0.000 0.181 108 N C 2.286 177.854 175.510 0.096 0.000 1.016 108 N CA 0.725 53.832 53.050 0.096 0.000 0.870 108 N CB -0.250 38.292 38.487 0.092 0.000 0.979 108 N HN 0.195 nan 8.380 nan 0.000 0.431 109 V N 1.050 121.027 119.914 0.104 0.000 2.427 109 V HA -0.126 3.993 4.120 -0.002 0.000 0.248 109 V C 2.264 178.374 176.094 0.027 0.000 1.051 109 V CA 0.782 63.136 62.300 0.088 0.000 1.048 109 V CB -0.442 31.455 31.823 0.122 0.000 0.666 109 V HN 0.192 nan 8.190 nan 0.000 0.456 110 L N 0.035 121.264 121.223 0.010 0.000 2.083 110 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 110 L C 2.347 179.183 176.870 -0.058 0.000 1.083 110 L CA 1.817 56.631 54.840 -0.042 0.000 0.752 110 L CB -0.460 41.535 42.059 -0.107 0.000 0.899 110 L HN 0.131 nan 8.230 nan 0.000 0.433 111 V N -1.237 118.678 119.914 0.001 0.000 2.343 111 V HA -0.361 3.758 4.120 -0.002 0.000 0.247 111 V C 2.599 178.601 176.094 -0.154 0.000 1.051 111 V CA 1.931 64.227 62.300 -0.006 0.000 1.036 111 V CB -0.834 31.100 31.823 0.185 0.000 0.654 111 V HN 0.640 nan 8.190 nan 0.000 0.451 112 C N -0.850 118.418 119.300 -0.053 0.000 2.425 112 C HA -0.094 4.365 4.460 -0.002 0.000 0.277 112 C C 2.754 177.690 174.990 -0.090 0.000 1.280 112 C CA 0.675 59.657 59.018 -0.060 0.000 1.744 112 C CB -0.860 26.868 27.740 -0.019 0.000 1.989 112 C HN 0.436 nan 8.230 nan 0.000 0.491 113 V N 0.778 120.648 119.914 -0.073 0.000 2.358 113 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 113 V C 2.385 178.473 176.094 -0.010 0.000 1.047 113 V CA 1.652 63.950 62.300 -0.004 0.000 1.035 113 V CB -0.531 31.299 31.823 0.011 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N -0.048 121.058 121.223 -0.194 0.000 2.046 114 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 114 L C 2.731 179.382 176.870 -0.365 0.000 1.077 114 L CA 1.709 56.382 54.840 -0.278 0.000 0.747 114 L CB -0.807 40.894 42.059 -0.596 0.000 0.896 114 L HN 0.387 nan 8.230 nan 0.000 0.432 115 A N -1.224 121.231 122.820 -0.609 0.000 1.933 115 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 115 A C 2.215 179.781 177.584 -0.030 0.000 1.175 115 A CA 1.608 53.467 52.037 -0.297 0.000 0.628 115 A CB -0.956 17.980 19.000 -0.107 0.000 0.814 115 A HN 0.513 nan 8.150 nan 0.000 0.444 116 H N -1.648 117.330 119.070 -0.153 0.000 2.319 116 H HA -0.178 4.377 4.556 -0.002 0.000 0.299 116 H C 2.006 177.180 175.328 -0.257 0.000 1.092 116 H CA 1.839 57.781 56.048 -0.178 0.000 1.302 116 H CB -0.110 29.529 29.762 -0.205 0.000 1.373 116 H HN 0.633 nan 8.280 nan 0.000 0.497 117 H N -1.150 117.751 119.070 -0.282 0.000 2.428 117 H HA -0.081 4.473 4.556 -0.002 0.000 0.296 117 H C 1.312 176.277 175.328 -0.606 0.000 1.062 117 H CA 1.108 56.825 56.048 -0.551 0.000 1.350 117 H CB 0.102 29.413 29.762 -0.752 0.000 1.403 117 H HN 0.359 nan 8.280 nan 0.000 0.533 118 F N -0.158 119.789 119.950 -0.006 0.000 2.678 118 F HA 0.224 4.750 4.527 -0.002 0.000 0.305 118 F C 1.884 177.708 175.800 0.040 0.000 1.090 118 F CA 0.432 58.447 58.000 0.026 0.000 1.272 118 F CB 0.212 39.254 39.000 0.069 0.000 1.060 118 F HN 0.172 nan 8.300 nan 0.000 0.576 119 G N 1.998 110.880 108.800 0.137 0.000 2.652 119 G HA2 -0.464 3.495 3.960 -0.002 0.000 0.318 119 G HA3 -0.464 3.495 3.960 -0.002 0.000 0.318 119 G C 1.481 176.483 174.900 0.170 0.000 1.295 119 G CA 0.835 46.001 45.100 0.109 0.000 0.999 119 G HN 0.300 nan 8.290 nan 0.000 0.548 120 K N 1.546 122.019 120.400 0.121 0.000 2.442 120 K HA -0.079 4.240 4.320 -0.002 0.000 0.199 120 K C 1.949 178.627 176.600 0.130 0.000 1.044 120 K CA 2.319 58.673 56.287 0.112 0.000 0.941 120 K CB -0.436 32.108 32.500 0.073 0.000 0.759 120 K HN 0.744 nan 8.250 nan 0.000 0.472 121 E N -0.175 120.130 120.200 0.174 0.000 2.150 121 E HA -0.062 4.287 4.350 -0.002 0.000 0.193 121 E C -0.185 176.516 176.600 0.169 0.000 0.985 121 E CA 0.261 56.754 56.400 0.155 0.000 0.814 121 E CB -0.080 29.732 29.700 0.186 0.000 0.752 121 E HN 0.285 nan 8.360 nan 0.000 0.466 122 F N 2.486 122.485 119.950 0.082 0.000 2.659 122 F HA 0.044 4.570 4.527 -0.002 0.000 0.360 122 F C 0.326 176.164 175.800 0.063 0.000 1.218 122 F CA -0.227 57.811 58.000 0.064 0.000 1.317 122 F CB -0.603 38.456 39.000 0.099 0.000 1.697 122 F HN -0.182 nan 8.300 nan 0.000 0.637 123 T N 1.308 115.816 114.554 -0.077 0.000 2.766 123 T HA 0.193 4.541 4.350 -0.002 0.000 0.295 123 T C -1.544 173.058 174.700 -0.164 0.000 1.024 123 T CA -1.425 60.633 62.100 -0.070 0.000 1.018 123 T CB 0.961 69.804 68.868 -0.043 0.000 1.002 123 T HN 0.124 nan 8.240 nan 0.000 0.532 124 P HA -0.023 nan 4.420 nan 0.000 0.215 124 P C -1.464 175.776 177.300 -0.100 0.000 1.157 124 P CA 1.350 64.405 63.100 -0.075 0.000 0.874 124 P CB -1.275 30.410 31.700 -0.024 0.000 0.790 125 P HA -0.091 nan 4.420 nan 0.000 0.218 125 P C 1.576 178.820 177.300 -0.095 0.000 1.149 125 P CA 1.008 64.069 63.100 -0.065 0.000 0.817 125 P CB -0.388 31.287 31.700 -0.042 0.000 0.785 126 V N -0.175 119.642 119.914 -0.162 0.000 2.488 126 V HA -0.216 3.902 4.120 -0.002 0.000 0.246 126 V C 2.716 178.638 176.094 -0.286 0.000 1.046 126 V CA 1.685 63.877 62.300 -0.180 0.000 1.053 126 V CB -1.148 30.551 31.823 -0.207 0.000 0.679 126 V HN 0.175 nan 8.190 nan 0.000 0.458 127 Q N 0.442 119.890 119.800 -0.588 0.000 2.050 127 Q HA -0.227 4.111 4.340 -0.002 0.000 0.202 127 Q C 2.247 178.230 176.000 -0.029 0.000 0.980 127 Q CA 2.125 57.643 55.803 -0.476 0.000 0.840 127 Q CB -0.313 28.246 28.738 -0.298 0.000 0.898 127 Q HN 0.590 nan 8.270 nan 0.000 0.424 128 A N 0.857 123.651 122.820 -0.043 0.000 1.948 128 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 128 A C 2.268 179.866 177.584 0.024 0.000 1.177 128 A CA 1.919 53.962 52.037 0.009 0.000 0.636 128 A CB -0.957 18.038 19.000 -0.008 0.000 0.815 128 A HN 0.604 nan 8.150 nan 0.000 0.449 129 A N -1.714 121.108 122.820 0.004 0.000 1.872 129 A HA -0.023 4.295 4.320 -0.002 0.000 0.214 129 A C 2.054 179.610 177.584 -0.047 0.000 1.187 129 A CA 1.391 53.407 52.037 -0.036 0.000 0.614 129 A CB -0.782 18.170 19.000 -0.080 0.000 0.826 129 A HN 0.551 nan 8.150 nan 0.000 0.442 130 Y N 0.479 120.820 120.300 0.068 0.000 2.403 130 Y HA -0.191 4.357 4.550 -0.002 0.000 0.291 130 Y C 2.767 178.761 175.900 0.158 0.000 1.143 130 Y CA 1.596 59.796 58.100 0.167 0.000 1.257 130 Y CB 0.036 38.687 38.460 0.319 0.000 0.984 130 Y HN 0.340 nan 8.280 nan 0.000 0.550 131 Q N 0.320 120.262 119.800 0.237 0.000 2.123 131 Q HA -0.147 4.191 4.340 -0.002 0.000 0.199 131 Q C 2.000 178.065 176.000 0.108 0.000 0.966 131 Q CA 1.185 57.091 55.803 0.173 0.000 0.845 131 Q CB -0.220 28.595 28.738 0.129 0.000 0.907 131 Q HN 0.509 nan 8.270 nan 0.000 0.439 132 K N 0.149 120.587 120.400 0.064 0.000 2.026 132 K HA -0.091 4.228 4.320 -0.002 0.000 0.208 132 K C 2.240 178.851 176.600 0.019 0.000 1.048 132 K CA 1.322 57.627 56.287 0.031 0.000 0.929 132 K CB -0.173 32.333 32.500 0.011 0.000 0.713 132 K HN -0.024 nan 8.250 nan 0.000 0.439 133 V N 1.674 121.589 119.914 0.002 0.000 2.287 133 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 133 V C 2.444 178.576 176.094 0.063 0.000 1.053 133 V CA 2.031 64.318 62.300 -0.022 0.000 1.027 133 V CB -0.614 31.155 31.823 -0.091 0.000 0.646 133 V HN 0.271 nan 8.190 nan 0.000 0.447 134 V N -0.869 119.157 119.914 0.188 0.000 2.515 134 V HA -0.088 4.031 4.120 -0.002 0.000 0.250 134 V C 2.417 178.571 176.094 0.100 0.000 1.058 134 V CA 1.800 64.235 62.300 0.224 0.000 1.064 134 V CB -1.248 30.731 31.823 0.259 0.000 0.675 134 V HN 0.383 nan 8.190 nan 0.000 0.461 135 A N 1.336 124.197 122.820 0.069 0.000 1.930 135 A HA 0.130 4.449 4.320 -0.002 0.000 0.217 135 A C 2.364 179.947 177.584 -0.002 0.000 1.175 135 A CA 1.723 53.780 52.037 0.033 0.000 0.627 135 A CB -1.367 17.653 19.000 0.033 0.000 0.815 135 A HN 0.672 nan 8.150 nan 0.000 0.443 136 G N -0.608 108.182 108.800 -0.015 0.000 2.402 136 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.216 136 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.216 136 G C 1.504 176.348 174.900 -0.094 0.000 1.162 136 G CA 1.128 46.204 45.100 -0.039 0.000 0.777 136 G HN 0.279 nan 8.290 nan 0.000 0.539 137 V N 1.548 121.371 119.914 -0.152 0.000 2.343 137 V HA -0.145 3.973 4.120 -0.002 0.000 0.247 137 V C 3.326 179.198 176.094 -0.369 0.000 1.051 137 V CA 2.092 64.184 62.300 -0.347 0.000 1.036 137 V CB -0.741 30.852 31.823 -0.383 0.000 0.654 137 V HN 0.468 nan 8.190 nan 0.000 0.451 138 A N 0.111 122.821 122.820 -0.183 0.000 1.930 138 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 138 A C 2.052 179.593 177.584 -0.070 0.000 1.175 138 A CA 1.879 53.841 52.037 -0.125 0.000 0.627 138 A CB -0.603 18.424 19.000 0.045 0.000 0.815 138 A HN 0.592 nan 8.150 nan 0.000 0.443 139 N N 0.465 119.136 118.700 -0.048 0.000 2.188 139 N HA -0.078 4.660 4.740 -0.002 0.000 0.184 139 N C 1.859 177.372 175.510 0.005 0.000 1.018 139 N CA 1.463 54.507 53.050 -0.010 0.000 0.858 139 N CB -0.514 37.971 38.487 -0.004 0.000 0.989 139 N HN 0.468 nan 8.380 nan 0.000 0.426 140 A N 0.974 123.765 122.820 -0.048 0.000 1.930 140 A HA -0.006 4.313 4.320 -0.002 0.000 0.217 140 A C 2.328 179.878 177.584 -0.056 0.000 1.175 140 A CA 0.745 52.782 52.037 0.000 0.000 0.627 140 A CB -0.658 18.347 19.000 0.009 0.000 0.815 140 A HN 0.208 nan 8.150 nan 0.000 0.443 141 L N -0.947 120.100 121.223 -0.293 0.000 2.275 141 L HA -0.139 4.200 4.340 -0.002 0.000 0.215 141 L C 2.798 179.696 176.870 0.047 0.000 1.119 141 L CA 0.837 55.447 54.840 -0.383 0.000 0.790 141 L CB -0.193 41.144 42.059 -1.204 0.000 0.919 141 L HN 0.448 nan 8.230 nan 0.000 0.443 142 A N -1.613 121.280 122.820 0.121 0.000 2.081 142 A HA -0.186 4.133 4.320 -0.002 0.000 0.214 142 A C 2.019 179.771 177.584 0.280 0.000 1.158 142 A CA 0.748 52.882 52.037 0.161 0.000 0.724 142 A CB -0.728 18.284 19.000 0.019 0.000 0.826 142 A HN 0.552 nan 8.150 nan 0.000 0.463 143 H N -0.199 118.949 119.070 0.131 0.000 2.422 143 H HA -0.035 4.520 4.556 -0.002 0.000 0.298 143 H C 1.022 176.447 175.328 0.162 0.000 1.098 143 H CA 1.396 57.514 56.048 0.117 0.000 1.315 143 H CB 0.199 30.007 29.762 0.077 0.000 1.382 143 H HN 0.150 nan 8.280 nan 0.000 0.523 144 K N 0.650 121.324 120.400 0.456 0.000 2.410 144 K HA 0.010 4.329 4.320 -0.002 0.000 0.200 144 K C -0.796 175.965 176.600 0.269 0.000 1.023 144 K CA -0.139 56.354 56.287 0.344 0.000 1.149 144 K CB -0.024 32.569 32.500 0.156 0.000 0.859 144 K HN 0.290 nan 8.250 nan 0.000 0.514 145 Y N 1.758 122.118 120.300 0.101 0.000 2.411 145 Y HA 0.007 4.555 4.550 -0.003 0.000 0.333 145 Y C 1.108 176.987 175.900 -0.036 0.000 1.186 145 Y CA 0.172 58.243 58.100 -0.048 0.000 1.381 145 Y CB 0.422 38.877 38.460 -0.008 0.000 1.273 145 Y HN 0.291 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.159 119.070 0.148 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.112 56.048 0.107 0.000 1.023 146 H CB 0.000 29.807 29.762 0.075 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496