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 2ohd_1_E DATA FIRST_RESID 4 DATA SEQUENCE AKIVDISSKD IVLREAVVEG YIKLRKETIE KIKNKEVEKG DVITVAKTAG DATA SEQUENCE ILAAKKTPEL IPMCHPIPLE FVDVEIKIEE EGLRVISTVK AHYKTGVEME DATA SEQUENCE ALTATSVALL TIWDMVKKYE KDENGQYPYT EIKSIRVINK 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.576 177.584 -0.013 0.000 1.274 4 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 4 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 5 K N 1.660 122.051 120.400 -0.016 0.000 2.660 5 K HA 0.614 4.932 4.320 -0.002 0.000 0.285 5 K C -1.768 174.809 176.600 -0.038 0.000 0.997 5 K CA -0.912 55.361 56.287 -0.024 0.000 0.861 5 K CB 1.051 33.543 32.500 -0.012 0.000 1.469 5 K HN 0.461 nan 8.250 nan 0.000 0.395 6 I N 2.929 123.456 120.570 -0.073 0.000 2.291 6 I HA 0.117 4.286 4.170 -0.002 0.000 0.292 6 I C -0.027 176.059 176.117 -0.053 0.000 1.064 6 I CA -1.122 60.086 61.300 -0.153 0.000 1.269 6 I CB 1.473 39.284 38.000 -0.315 0.000 1.418 6 I HN 0.347 nan 8.210 nan 0.000 0.485 7 V N 5.529 125.474 119.914 0.052 0.000 2.694 7 V HA -0.111 4.008 4.120 -0.002 0.000 0.306 7 V C 0.665 176.875 176.094 0.192 0.000 1.054 7 V CA 0.125 62.492 62.300 0.112 0.000 1.161 7 V CB 0.520 32.406 31.823 0.105 0.000 0.916 7 V HN 0.648 nan 8.190 nan 0.000 0.490 8 D N 4.057 124.525 120.400 0.112 0.000 2.434 8 D HA 0.063 4.702 4.640 -0.002 0.000 0.252 8 D C 0.788 177.121 176.300 0.055 0.000 1.185 8 D CA 0.078 54.137 54.000 0.099 0.000 0.886 8 D CB 0.597 41.427 40.800 0.049 0.000 1.148 8 D HN 0.546 nan 8.370 nan 0.000 0.483 9 I N 0.372 120.953 120.570 0.019 0.000 4.025 9 I HA 0.119 4.288 4.170 -0.002 0.000 0.336 9 I C 1.412 177.462 176.117 -0.113 0.000 1.390 9 I CA -0.571 60.665 61.300 -0.106 0.000 1.099 9 I CB 0.287 38.106 38.000 -0.300 0.000 1.049 9 I HN 0.029 nan 8.210 nan 0.000 0.394 10 S N 2.187 117.856 115.700 -0.052 0.000 2.368 10 S HA -0.214 4.255 4.470 -0.002 0.000 0.226 10 S C 1.877 176.441 174.600 -0.060 0.000 1.044 10 S CA 2.336 60.507 58.200 -0.050 0.000 1.062 10 S CB -0.400 62.791 63.200 -0.014 0.000 0.931 10 S HN 0.799 nan 8.310 nan 0.000 0.440 11 S N 1.113 116.785 115.700 -0.047 0.000 2.906 11 S HA 0.230 4.699 4.470 -0.002 0.000 0.234 11 S C -0.001 174.565 174.600 -0.056 0.000 0.973 11 S CA -0.191 57.984 58.200 -0.043 0.000 1.036 11 S CB -0.322 62.862 63.200 -0.027 0.000 0.798 11 S HN 0.296 nan 8.310 nan 0.000 0.498 12 K N 1.147 121.495 120.400 -0.087 0.000 2.259 12 K HA 0.399 4.718 4.320 -0.002 0.000 0.249 12 K C -0.989 175.548 176.600 -0.105 0.000 0.942 12 K CA -0.884 55.345 56.287 -0.097 0.000 0.816 12 K CB 0.969 33.394 32.500 -0.126 0.000 1.155 12 K HN 0.203 nan 8.250 nan 0.000 0.428 13 D N 1.543 121.896 120.400 -0.078 0.000 2.341 13 D HA 0.101 4.739 4.640 -0.002 0.000 0.245 13 D C -0.110 176.146 176.300 -0.073 0.000 1.106 13 D CA -0.087 53.876 54.000 -0.061 0.000 0.905 13 D CB 0.917 41.697 40.800 -0.033 0.000 1.202 13 D HN 0.182 nan 8.370 nan 0.000 0.426 14 I N 2.112 122.655 120.570 -0.046 0.000 2.322 14 I HA 0.026 4.195 4.170 -0.002 0.000 0.292 14 I C 0.521 176.668 176.117 0.050 0.000 1.060 14 I CA -0.052 61.242 61.300 -0.009 0.000 1.309 14 I CB 0.502 38.521 38.000 0.032 0.000 1.415 14 I HN 0.091 nan 8.210 nan 0.000 0.492 15 V N 4.238 124.179 119.914 0.046 0.000 3.155 15 V HA 0.605 4.724 4.120 -0.002 0.000 0.313 15 V C -0.387 175.704 176.094 -0.005 0.000 1.162 15 V CA -1.395 60.936 62.300 0.051 0.000 1.048 15 V CB 1.732 33.558 31.823 0.006 0.000 1.092 15 V HN 0.424 nan 8.190 nan 0.000 0.447 16 L N 2.617 123.796 121.223 -0.074 0.000 2.410 16 L HA 0.487 4.825 4.340 -0.002 0.000 0.273 16 L C 0.040 176.803 176.870 -0.179 0.000 1.144 16 L CA 0.535 55.189 54.840 -0.309 0.000 0.863 16 L CB -0.118 41.835 42.059 -0.178 0.000 1.140 16 L HN 0.697 nan 8.230 nan 0.000 0.463 17 R N 5.052 125.434 120.500 -0.196 0.000 2.439 17 R HA 0.473 4.812 4.340 -0.002 0.000 0.310 17 R C -1.007 175.258 176.300 -0.060 0.000 0.955 17 R CA -0.526 55.528 56.100 -0.077 0.000 0.853 17 R CB 1.577 31.866 30.300 -0.020 0.000 1.171 17 R HN 0.687 nan 8.270 nan 0.000 0.449 18 E N 1.004 121.187 120.200 -0.028 0.000 2.340 18 E HA 0.742 5.091 4.350 -0.002 0.000 0.273 18 E C -1.622 174.988 176.600 0.017 0.000 0.891 18 E CA -0.703 55.698 56.400 0.001 0.000 0.757 18 E CB 2.432 32.127 29.700 -0.009 0.000 1.231 18 E HN 0.680 nan 8.360 nan 0.000 0.439 19 A N 2.291 125.133 122.820 0.037 0.000 2.517 19 A HA 0.583 4.902 4.320 -0.002 0.000 0.297 19 A C -1.665 175.945 177.584 0.044 0.000 1.050 19 A CA -0.555 51.502 52.037 0.033 0.000 0.694 19 A CB 1.520 20.536 19.000 0.027 0.000 1.277 19 A HN 0.299 nan 8.150 nan 0.000 0.400 20 V N 2.242 122.178 119.914 0.037 0.000 2.487 20 V HA 0.639 4.757 4.120 -0.002 0.000 0.298 20 V C -0.405 175.709 176.094 0.033 0.000 1.028 20 V CA -0.552 61.773 62.300 0.041 0.000 0.860 20 V CB 1.506 33.353 31.823 0.041 0.000 0.991 20 V HN 0.744 nan 8.190 nan 0.000 0.427 21 V N 3.883 123.816 119.914 0.032 0.000 2.680 21 V HA 0.579 4.698 4.120 -0.002 0.000 0.309 21 V C -0.398 175.717 176.094 0.035 0.000 1.052 21 V CA -0.598 61.720 62.300 0.030 0.000 0.908 21 V CB 2.153 33.992 31.823 0.026 0.000 1.001 21 V HN 0.974 nan 8.190 nan 0.000 0.431 22 E N 1.561 121.785 120.200 0.040 0.000 2.266 22 E HA 0.753 5.102 4.350 -0.002 0.000 0.268 22 E C -0.525 176.114 176.600 0.065 0.000 0.879 22 E CA -0.482 55.949 56.400 0.051 0.000 0.762 22 E CB 2.264 31.994 29.700 0.049 0.000 1.199 22 E HN 0.891 nan 8.360 nan 0.000 0.422 23 G N 2.032 110.883 108.800 0.085 0.000 2.660 23 G HA2 0.484 4.443 3.960 -0.002 0.000 0.294 23 G HA3 0.484 4.443 3.960 -0.002 0.000 0.294 23 G C -2.235 172.768 174.900 0.172 0.000 1.369 23 G CA -0.519 44.646 45.100 0.109 0.000 0.912 23 G HN 0.429 nan 8.290 nan 0.000 0.479 24 Y N 0.536 120.851 120.300 0.025 0.000 2.470 24 Y HA 0.716 5.264 4.550 -0.002 0.000 0.341 24 Y C -1.279 174.634 175.900 0.022 0.000 1.021 24 Y CA -1.156 56.955 58.100 0.018 0.000 1.025 24 Y CB 2.058 40.526 38.460 0.012 0.000 1.266 24 Y HN 0.603 nan 8.280 nan 0.000 0.448 25 I N 6.334 126.600 120.570 -0.506 0.000 2.466 25 I HA 0.417 4.585 4.170 -0.002 0.000 0.289 25 I C -1.430 174.344 176.117 -0.573 0.000 1.026 25 I CA -0.953 60.141 61.300 -0.343 0.000 1.078 25 I CB 1.132 39.006 38.000 -0.209 0.000 1.249 25 I HN 0.657 nan 8.210 nan 0.000 0.429 26 K N 7.659 127.908 120.400 -0.252 0.000 2.297 26 K HA 0.579 4.898 4.320 -0.002 0.000 0.286 26 K C -1.593 174.893 176.600 -0.190 0.000 1.053 26 K CA 0.060 56.273 56.287 -0.124 0.000 0.940 26 K CB 0.564 33.115 32.500 0.085 0.000 1.019 26 K HN 0.595 nan 8.250 nan 0.000 0.475 27 L N 3.467 124.589 121.223 -0.168 0.000 2.327 27 L HA 0.574 4.912 4.340 -0.002 0.000 0.258 27 L C 0.257 177.060 176.870 -0.111 0.000 1.024 27 L CA -1.438 53.304 54.840 -0.162 0.000 0.825 27 L CB 1.958 43.905 42.059 -0.187 0.000 1.386 27 L HN 0.550 nan 8.230 nan 0.000 0.417 28 R N 0.260 120.686 120.500 -0.123 0.000 2.694 28 R HA 0.077 4.416 4.340 -0.002 0.000 0.268 28 R C 0.416 176.647 176.300 -0.115 0.000 1.061 28 R CA -0.544 55.462 56.100 -0.157 0.000 1.133 28 R CB 0.638 30.819 30.300 -0.199 0.000 1.020 28 R HN 0.374 nan 8.270 nan 0.000 0.475 29 K N 1.844 122.179 120.400 -0.108 0.000 2.097 29 K HA -0.149 4.169 4.320 -0.002 0.000 0.206 29 K C 1.596 178.152 176.600 -0.074 0.000 1.049 29 K CA 1.613 57.854 56.287 -0.077 0.000 0.933 29 K CB 0.008 32.470 32.500 -0.064 0.000 0.717 29 K HN 0.503 nan 8.250 nan 0.000 0.442 30 E N -0.547 119.608 120.200 -0.076 0.000 2.110 30 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 30 E C 1.872 178.435 176.600 -0.062 0.000 0.988 30 E CA 1.648 58.017 56.400 -0.052 0.000 0.804 30 E CB -0.293 29.387 29.700 -0.032 0.000 0.745 30 E HN 0.199 nan 8.360 nan 0.000 0.458 31 T N 0.753 115.264 114.554 -0.073 0.000 2.708 31 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 31 T C 1.909 176.520 174.700 -0.148 0.000 1.037 31 T CA 0.996 63.026 62.100 -0.116 0.000 1.146 31 T CB -0.249 68.568 68.868 -0.084 0.000 0.865 31 T HN 0.094 nan 8.240 nan 0.000 0.435 32 I N 0.887 121.388 120.570 -0.114 0.000 2.208 32 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 32 I C 2.874 178.935 176.117 -0.094 0.000 1.097 32 I CA 1.253 62.491 61.300 -0.103 0.000 1.363 32 I CB -0.354 37.597 38.000 -0.080 0.000 1.051 32 I HN 0.223 nan 8.210 nan 0.000 0.413 33 E N 1.421 121.571 120.200 -0.083 0.000 2.077 33 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 33 E C 2.129 178.677 176.600 -0.086 0.000 0.989 33 E CA 1.380 57.739 56.400 -0.069 0.000 0.800 33 E CB 0.045 29.713 29.700 -0.053 0.000 0.746 33 E HN 0.470 nan 8.360 nan 0.000 0.452 34 K N 0.109 120.435 120.400 -0.124 0.000 2.148 34 K HA -0.061 4.258 4.320 -0.002 0.000 0.204 34 K C 2.315 178.813 176.600 -0.170 0.000 1.050 34 K CA 0.793 56.981 56.287 -0.164 0.000 0.942 34 K CB -0.045 32.282 32.500 -0.288 0.000 0.724 34 K HN 0.174 nan 8.250 nan 0.000 0.446 35 I N 2.105 122.574 120.570 -0.169 0.000 2.179 35 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 35 I C 2.372 178.435 176.117 -0.091 0.000 1.088 35 I CA 1.477 62.695 61.300 -0.136 0.000 1.357 35 I CB -0.268 37.658 38.000 -0.124 0.000 1.051 35 I HN 0.219 nan 8.210 nan 0.000 0.409 36 K N 0.647 121.001 120.400 -0.076 0.000 2.103 36 K HA -0.114 4.205 4.320 -0.002 0.000 0.204 36 K C 1.261 177.832 176.600 -0.047 0.000 1.052 36 K CA 1.687 57.941 56.287 -0.054 0.000 0.945 36 K CB -0.605 31.868 32.500 -0.045 0.000 0.722 36 K HN 0.389 nan 8.250 nan 0.000 0.443 37 N N 1.222 119.890 118.700 -0.054 0.000 2.461 37 N HA 0.026 4.765 4.740 -0.002 0.000 0.188 37 N C -0.757 174.727 175.510 -0.044 0.000 1.134 37 N CA -0.115 52.909 53.050 -0.043 0.000 0.878 37 N CB 0.059 38.521 38.487 -0.041 0.000 0.972 37 N HN 0.144 nan 8.380 nan 0.000 0.456 38 K N 0.775 121.141 120.400 -0.056 0.000 3.156 38 K HA -0.213 4.106 4.320 -0.002 0.000 0.266 38 K C -0.723 175.847 176.600 -0.049 0.000 0.966 38 K CA 0.607 56.862 56.287 -0.052 0.000 0.719 38 K CB -1.188 31.292 32.500 -0.033 0.000 1.333 38 K HN 0.519 nan 8.250 nan 0.000 0.468 39 E N 0.236 120.393 120.200 -0.071 0.000 2.496 39 E HA 0.072 4.421 4.350 -0.002 0.000 0.202 39 E C -0.318 176.237 176.600 -0.075 0.000 1.021 39 E CA -0.250 56.120 56.400 -0.051 0.000 1.015 39 E CB 0.725 30.401 29.700 -0.040 0.000 1.102 39 E HN 0.045 nan 8.360 nan 0.000 0.452 40 V N 2.425 122.272 119.914 -0.113 0.000 2.432 40 V HA -0.037 4.081 4.120 -0.002 0.000 0.271 40 V C 1.643 177.755 176.094 0.029 0.000 1.046 40 V CA 0.083 62.301 62.300 -0.137 0.000 0.945 40 V CB 1.234 32.946 31.823 -0.185 0.000 0.992 40 V HN 0.361 nan 8.190 nan 0.000 0.471 41 E N 5.485 125.782 120.200 0.161 0.000 2.048 41 E HA -0.291 4.057 4.350 -0.002 0.000 0.202 41 E C 1.633 178.288 176.600 0.091 0.000 1.021 41 E CA 2.094 58.578 56.400 0.140 0.000 0.825 41 E CB -0.031 29.777 29.700 0.180 0.000 0.756 41 E HN 0.696 nan 8.360 nan 0.000 0.454 42 K N 0.445 120.908 120.400 0.105 0.000 2.442 42 K HA -0.003 4.315 4.320 -0.002 0.000 0.198 42 K C 0.719 177.344 176.600 0.042 0.000 1.044 42 K CA 0.545 56.875 56.287 0.072 0.000 0.948 42 K CB 0.052 32.603 32.500 0.085 0.000 0.762 42 K HN 0.430 nan 8.250 nan 0.000 0.472 43 G N 1.117 109.934 108.800 0.029 0.000 2.343 43 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.562 43 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.562 43 G C -1.688 173.209 174.900 -0.004 0.000 1.269 43 G CA -0.762 44.345 45.100 0.012 0.000 1.011 43 G HN 0.125 nan 8.290 nan 0.000 0.498 44 D N 0.690 121.086 120.400 -0.007 0.000 2.380 44 D HA 0.249 4.887 4.640 -0.002 0.000 0.270 44 D C 2.033 178.324 176.300 -0.016 0.000 1.363 44 D CA 0.550 54.541 54.000 -0.015 0.000 1.057 44 D CB 0.774 41.568 40.800 -0.011 0.000 1.096 44 D HN 0.353 nan 8.370 nan 0.000 0.524 45 V N 5.358 125.257 119.914 -0.026 0.000 2.252 45 V HA -0.282 3.837 4.120 -0.002 0.000 0.249 45 V C 2.412 178.494 176.094 -0.021 0.000 1.056 45 V CA 1.813 64.099 62.300 -0.024 0.000 1.022 45 V CB -0.690 31.105 31.823 -0.046 0.000 0.641 45 V HN 0.709 nan 8.190 nan 0.000 0.445 46 I N -0.043 120.511 120.570 -0.027 0.000 2.252 46 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 46 I C 2.170 178.278 176.117 -0.016 0.000 1.102 46 I CA 2.406 63.692 61.300 -0.022 0.000 1.385 46 I CB -1.644 36.341 38.000 -0.024 0.000 1.064 46 I HN 0.340 nan 8.210 nan 0.000 0.414 47 T N 1.995 116.540 114.554 -0.014 0.000 2.777 47 T HA -0.033 4.316 4.350 -0.002 0.000 0.266 47 T C 2.252 176.946 174.700 -0.010 0.000 1.040 47 T CA 1.712 63.805 62.100 -0.012 0.000 1.141 47 T CB -0.457 68.405 68.868 -0.010 0.000 0.868 47 T HN 0.274 nan 8.240 nan 0.000 0.444 48 V N 1.794 121.704 119.914 -0.007 0.000 2.392 48 V HA -0.178 3.941 4.120 -0.002 0.000 0.249 48 V C 2.853 178.945 176.094 -0.003 0.000 1.059 48 V CA 1.729 64.027 62.300 -0.003 0.000 1.051 48 V CB -1.129 30.696 31.823 0.003 0.000 0.658 48 V HN 0.532 nan 8.190 nan 0.000 0.455 49 A N -0.499 122.319 122.820 -0.004 0.000 1.929 49 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 49 A C 2.291 179.869 177.584 -0.010 0.000 1.176 49 A CA 1.587 53.622 52.037 -0.003 0.000 0.628 49 A CB -0.338 18.661 19.000 -0.002 0.000 0.816 49 A HN 0.539 nan 8.150 nan 0.000 0.444 50 K N -0.701 119.690 120.400 -0.015 0.000 2.026 50 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 50 K C 2.096 178.679 176.600 -0.027 0.000 1.048 50 K CA 1.770 58.044 56.287 -0.022 0.000 0.929 50 K CB -0.428 32.058 32.500 -0.023 0.000 0.713 50 K HN 0.454 nan 8.250 nan 0.000 0.439 51 T N 1.217 115.757 114.554 -0.022 0.000 2.684 51 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 51 T C 2.030 176.716 174.700 -0.023 0.000 1.036 51 T CA 1.494 63.580 62.100 -0.023 0.000 1.148 51 T CB -0.311 68.547 68.868 -0.016 0.000 0.863 51 T HN 0.332 nan 8.240 nan 0.000 0.436 52 A N 1.375 124.185 122.820 -0.016 0.000 1.933 52 A HA 0.109 4.427 4.320 -0.002 0.000 0.218 52 A C 2.634 180.206 177.584 -0.019 0.000 1.175 52 A CA 1.862 53.890 52.037 -0.014 0.000 0.628 52 A CB -1.344 17.652 19.000 -0.007 0.000 0.814 52 A HN 0.521 nan 8.150 nan 0.000 0.444 53 G N -0.102 108.685 108.800 -0.021 0.000 2.402 53 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.216 53 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.216 53 G C 1.519 176.395 174.900 -0.039 0.000 1.162 53 G CA 1.079 46.164 45.100 -0.025 0.000 0.777 53 G HN 0.478 nan 8.290 nan 0.000 0.539 54 I N 0.215 120.756 120.570 -0.049 0.000 2.252 54 I HA -0.082 4.087 4.170 -0.002 0.000 0.245 54 I C 2.688 178.773 176.117 -0.053 0.000 1.102 54 I CA 0.545 61.805 61.300 -0.066 0.000 1.385 54 I CB -0.172 37.782 38.000 -0.077 0.000 1.064 54 I HN 0.112 nan 8.210 nan 0.000 0.414 55 L N 0.520 121.719 121.223 -0.040 0.000 2.046 55 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 55 L C 2.850 179.702 176.870 -0.030 0.000 1.077 55 L CA 1.354 56.175 54.840 -0.032 0.000 0.747 55 L CB -0.645 41.399 42.059 -0.025 0.000 0.896 55 L HN 0.249 nan 8.230 nan 0.000 0.432 56 A N -0.053 122.751 122.820 -0.028 0.000 1.940 56 A HA -0.210 4.108 4.320 -0.002 0.000 0.219 56 A C 2.531 180.099 177.584 -0.025 0.000 1.176 56 A CA 1.701 53.724 52.037 -0.024 0.000 0.631 56 A CB -0.704 18.283 19.000 -0.021 0.000 0.814 56 A HN 0.424 nan 8.150 nan 0.000 0.446 57 A N -0.159 122.642 122.820 -0.033 0.000 1.948 57 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 57 A C 2.103 179.668 177.584 -0.031 0.000 1.177 57 A CA 1.968 53.985 52.037 -0.034 0.000 0.636 57 A CB -0.418 18.552 19.000 -0.051 0.000 0.815 57 A HN 0.574 nan 8.150 nan 0.000 0.449 58 K N -0.585 119.795 120.400 -0.034 0.000 2.228 58 K HA 0.000 4.319 4.320 -0.002 0.000 0.202 58 K C 1.493 178.078 176.600 -0.025 0.000 1.051 58 K CA 1.040 57.309 56.287 -0.031 0.000 0.960 58 K CB -0.023 32.458 32.500 -0.033 0.000 0.743 58 K HN 0.375 nan 8.250 nan 0.000 0.458 59 K N 0.359 120.746 120.400 -0.022 0.000 2.444 59 K HA 0.043 4.362 4.320 -0.002 0.000 0.193 59 K C 1.425 178.015 176.600 -0.016 0.000 1.024 59 K CA 0.392 56.668 56.287 -0.019 0.000 1.077 59 K CB 0.276 32.764 32.500 -0.019 0.000 0.833 59 K HN 0.048 nan 8.250 nan 0.000 0.517 60 T N 2.151 116.697 114.554 -0.014 0.000 2.653 60 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 60 T C -0.999 173.698 174.700 -0.005 0.000 1.035 60 T CA 1.438 63.534 62.100 -0.008 0.000 1.154 60 T CB -0.903 67.963 68.868 -0.003 0.000 0.862 60 T HN 0.264 nan 8.240 nan 0.000 0.441 61 P HA -0.086 nan 4.420 nan 0.000 0.223 61 P C 1.114 178.408 177.300 -0.011 0.000 1.151 61 P CA 1.147 64.245 63.100 -0.004 0.000 0.787 61 P CB -0.140 31.559 31.700 -0.001 0.000 0.788 62 E N -0.431 119.761 120.200 -0.013 0.000 2.442 62 E HA 0.045 4.394 4.350 -0.002 0.000 0.195 62 E C 1.890 178.481 176.600 -0.015 0.000 1.030 62 E CA 0.166 56.557 56.400 -0.015 0.000 0.869 62 E CB -0.585 29.106 29.700 -0.015 0.000 0.857 62 E HN 0.245 nan 8.360 nan 0.000 0.505 63 L N 0.483 121.697 121.223 -0.014 0.000 2.316 63 L HA 0.275 4.614 4.340 -0.002 0.000 0.207 63 L C 1.045 177.907 176.870 -0.013 0.000 1.070 63 L CA 0.186 55.017 54.840 -0.015 0.000 0.820 63 L CB 0.300 42.350 42.059 -0.015 0.000 0.992 63 L HN 0.074 nan 8.230 nan 0.000 0.466 64 I N 0.563 121.128 120.570 -0.010 0.000 2.328 64 I HA 0.171 4.340 4.170 -0.002 0.000 0.287 64 I C -1.518 174.592 176.117 -0.012 0.000 1.012 64 I CA -1.804 59.492 61.300 -0.007 0.000 1.195 64 I CB 1.470 39.471 38.000 0.001 0.000 1.350 64 I HN -0.183 nan 8.210 nan 0.000 0.464 65 P HA -0.218 nan 4.420 nan 0.000 0.216 65 P C 1.308 178.586 177.300 -0.036 0.000 1.167 65 P CA 1.715 64.801 63.100 -0.024 0.000 0.933 65 P CB 0.085 31.774 31.700 -0.019 0.000 0.793 66 M N -2.222 117.359 119.600 -0.031 0.000 2.628 66 M HA 0.044 4.522 4.480 -0.002 0.000 0.232 66 M C 0.381 176.648 176.300 -0.055 0.000 1.128 66 M CA -0.703 54.567 55.300 -0.049 0.000 1.040 66 M CB -1.820 30.766 32.600 -0.023 0.000 1.608 66 M HN -0.071 nan 8.290 nan 0.000 0.507 67 C N 1.023 120.307 119.300 -0.026 0.000 2.536 67 C HA 0.224 4.683 4.460 -0.002 0.000 0.396 67 C C 0.874 175.860 174.990 -0.006 0.000 1.279 67 C CA -0.390 58.642 59.018 0.024 0.000 2.148 67 C CB -0.305 27.455 27.740 0.034 0.000 2.584 67 C HN 0.439 nan 8.230 nan 0.000 0.579 68 H N 3.652 122.750 119.070 0.047 0.000 2.562 68 H HA 0.315 4.870 4.556 -0.002 0.000 0.352 68 H C -1.896 173.449 175.328 0.028 0.000 1.125 68 H CA -0.588 55.500 56.048 0.066 0.000 1.379 68 H CB 0.445 30.294 29.762 0.147 0.000 1.464 68 H HN 0.503 nan 8.280 nan 0.000 0.563 69 P HA 0.126 nan 4.420 nan 0.000 0.282 69 P C -0.647 176.614 177.300 -0.064 0.000 1.262 69 P CA -0.091 63.022 63.100 0.022 0.000 0.773 69 P CB 0.591 32.298 31.700 0.012 0.000 0.879 70 I N 1.610 122.090 120.570 -0.151 0.000 2.785 70 I HA 0.649 4.818 4.170 -0.002 0.000 0.302 70 I C -2.530 173.403 176.117 -0.306 0.000 1.069 70 I CA -3.207 57.851 61.300 -0.403 0.000 1.045 70 I CB 2.532 40.326 38.000 -0.343 0.000 1.236 70 I HN 0.076 nan 8.210 nan 0.000 0.429 71 P HA 0.351 nan 4.420 nan 0.000 0.274 71 P C -0.850 176.395 177.300 -0.092 0.000 1.470 71 P CA -0.178 62.812 63.100 -0.183 0.000 1.001 71 P CB 0.627 32.231 31.700 -0.160 0.000 1.332 72 L N 2.842 124.031 121.223 -0.056 0.000 2.367 72 L HA 0.169 4.507 4.340 -0.002 0.000 0.275 72 L C 1.465 178.356 176.870 0.035 0.000 1.129 72 L CA 0.030 54.865 54.840 -0.009 0.000 0.839 72 L CB 0.556 42.602 42.059 -0.021 0.000 1.133 72 L HN 0.345 nan 8.230 nan 0.000 0.453 73 E N 2.139 122.393 120.200 0.090 0.000 2.340 73 E HA 0.134 4.483 4.350 -0.002 0.000 0.198 73 E C -0.678 176.051 176.600 0.215 0.000 0.961 73 E CA 0.240 56.722 56.400 0.137 0.000 0.905 73 E CB 0.825 30.631 29.700 0.176 0.000 0.884 73 E HN 0.402 nan 8.360 nan 0.000 0.491 74 F N 0.639 120.599 119.950 0.016 0.000 2.596 74 F HA 0.411 4.937 4.527 -0.002 0.000 0.311 74 F C -1.789 174.014 175.800 0.005 0.000 1.116 74 F CA -1.005 57.002 58.000 0.012 0.000 0.957 74 F CB 1.655 40.664 39.000 0.016 0.000 1.250 74 F HN -0.386 nan 8.300 nan 0.000 0.444 75 V N 4.672 124.080 119.914 -0.844 0.000 2.655 75 V HA 0.438 4.556 4.120 -0.002 0.000 0.301 75 V C -1.684 173.924 176.094 -0.811 0.000 1.082 75 V CA -0.550 61.368 62.300 -0.638 0.000 0.899 75 V CB 1.812 33.464 31.823 -0.285 0.000 1.014 75 V HN 0.721 nan 8.190 nan 0.000 0.429 76 D N 2.844 122.869 120.400 -0.624 0.000 2.879 76 D HA 0.682 5.321 4.640 -0.002 0.000 0.236 76 D C -1.466 174.745 176.300 -0.148 0.000 1.171 76 D CA -0.204 53.578 54.000 -0.363 0.000 0.868 76 D CB 2.605 43.258 40.800 -0.245 0.000 1.598 76 D HN 0.274 nan 8.370 nan 0.000 0.497 77 V N 3.705 123.564 119.914 -0.092 0.000 2.443 77 V HA 0.401 4.519 4.120 -0.002 0.000 0.293 77 V C -0.351 175.731 176.094 -0.020 0.000 1.021 77 V CA -0.674 61.599 62.300 -0.045 0.000 0.848 77 V CB 1.681 33.477 31.823 -0.045 0.000 0.998 77 V HN 0.461 nan 8.190 nan 0.000 0.424 78 E N 5.275 125.476 120.200 0.000 0.000 2.212 78 E HA 0.690 5.039 4.350 -0.002 0.000 0.268 78 E C -1.231 175.374 176.600 0.009 0.000 0.902 78 E CA -0.687 55.719 56.400 0.009 0.000 0.779 78 E CB 2.969 32.684 29.700 0.025 0.000 1.172 78 E HN 0.518 nan 8.360 nan 0.000 0.409 79 I N 2.753 123.325 120.570 0.004 0.000 2.498 79 I HA 0.325 4.493 4.170 -0.002 0.000 0.290 79 I C -0.603 175.514 176.117 -0.000 0.000 1.032 79 I CA -0.924 60.376 61.300 -0.001 0.000 1.073 79 I CB 1.711 39.703 38.000 -0.013 0.000 1.251 79 I HN 0.371 nan 8.210 nan 0.000 0.426 80 K N 6.271 126.673 120.400 0.004 0.000 2.427 80 K HA 0.678 4.997 4.320 -0.002 0.000 0.252 80 K C -1.165 175.434 176.600 -0.001 0.000 0.931 80 K CA -0.763 55.527 56.287 0.006 0.000 0.793 80 K CB 2.552 35.063 32.500 0.019 0.000 1.211 80 K HN 0.450 nan 8.250 nan 0.000 0.426 81 I N 2.378 122.942 120.570 -0.010 0.000 2.474 81 I HA 0.114 4.283 4.170 -0.002 0.000 0.287 81 I C 0.312 176.431 176.117 0.004 0.000 1.048 81 I CA -0.053 61.236 61.300 -0.019 0.000 1.383 81 I CB 0.800 38.783 38.000 -0.030 0.000 1.412 81 I HN 0.637 nan 8.210 nan 0.000 0.531 82 E N 3.443 123.651 120.200 0.013 0.000 2.370 82 E HA 0.202 4.551 4.350 -0.002 0.000 0.259 82 E C 0.196 176.813 176.600 0.029 0.000 0.947 82 E CA -0.622 55.806 56.400 0.048 0.000 0.809 82 E CB 1.089 30.866 29.700 0.129 0.000 1.300 82 E HN 0.539 nan 8.360 nan 0.000 0.419 83 E N 0.656 120.880 120.200 0.039 0.000 2.150 83 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 83 E C 0.709 177.321 176.600 0.020 0.000 0.985 83 E CA 1.272 57.684 56.400 0.021 0.000 0.814 83 E CB -0.209 29.503 29.700 0.020 0.000 0.752 83 E HN 0.520 nan 8.360 nan 0.000 0.466 84 E N -0.301 119.935 120.200 0.060 0.000 2.887 84 E HA 0.465 4.814 4.350 -0.002 0.000 0.206 84 E C 0.325 176.947 176.600 0.038 0.000 0.983 84 E CA -0.245 56.188 56.400 0.054 0.000 1.141 84 E CB 0.539 30.292 29.700 0.088 0.000 1.061 84 E HN 0.155 nan 8.360 nan 0.000 0.468 85 G N 0.471 109.241 108.800 -0.050 0.000 2.320 85 G HA2 0.340 4.299 3.960 -0.002 0.000 0.297 85 G HA3 0.340 4.299 3.960 -0.002 0.000 0.297 85 G C -2.109 172.608 174.900 -0.306 0.000 1.344 85 G CA -1.058 43.863 45.100 -0.300 0.000 0.851 85 G HN 0.014 nan 8.290 nan 0.000 0.567 86 L N 0.288 121.250 121.223 -0.435 0.000 2.334 86 L HA 0.783 5.122 4.340 -0.002 0.000 0.276 86 L C 0.540 177.262 176.870 -0.246 0.000 1.014 86 L CA -0.699 53.992 54.840 -0.247 0.000 0.815 86 L CB 1.882 43.840 42.059 -0.169 0.000 1.268 86 L HN 0.676 nan 8.230 nan 0.000 0.428 87 R N 2.015 122.490 120.500 -0.041 0.000 2.343 87 R HA 0.724 5.063 4.340 -0.002 0.000 0.320 87 R C -1.644 174.679 176.300 0.038 0.000 0.956 87 R CA -0.513 55.632 56.100 0.074 0.000 0.836 87 R CB 1.283 31.681 30.300 0.165 0.000 1.151 87 R HN 0.455 nan 8.270 nan 0.000 0.450 88 V N 6.841 126.780 119.914 0.041 0.000 2.427 88 V HA 0.435 4.554 4.120 -0.002 0.000 0.286 88 V C 0.045 176.163 176.094 0.040 0.000 1.034 88 V CA -0.589 61.728 62.300 0.028 0.000 0.893 88 V CB 1.626 33.460 31.823 0.018 0.000 0.982 88 V HN 0.704 nan 8.190 nan 0.000 0.452 89 I N 3.602 124.190 120.570 0.031 0.000 2.439 89 I HA 0.395 4.564 4.170 -0.002 0.000 0.283 89 I C -0.115 176.017 176.117 0.025 0.000 1.023 89 I CA -0.024 61.296 61.300 0.034 0.000 1.100 89 I CB 1.881 39.905 38.000 0.040 0.000 1.238 89 I HN 0.508 nan 8.210 nan 0.000 0.445 90 S N 3.636 119.349 115.700 0.021 0.000 2.475 90 S HA 0.625 5.094 4.470 -0.002 0.000 0.298 90 S C -0.241 174.373 174.600 0.023 0.000 1.119 90 S CA -0.499 57.705 58.200 0.007 0.000 1.085 90 S CB 1.817 65.016 63.200 -0.003 0.000 1.028 90 S HN 0.538 nan 8.310 nan 0.000 0.489 91 T N 2.535 117.101 114.554 0.021 0.000 2.841 91 T HA 0.587 4.936 4.350 -0.002 0.000 0.285 91 T C -0.850 173.882 174.700 0.053 0.000 0.991 91 T CA -0.473 61.677 62.100 0.083 0.000 0.966 91 T CB 1.222 70.212 68.868 0.202 0.000 0.962 91 T HN 0.338 nan 8.240 nan 0.000 0.438 92 V N 3.142 123.107 119.914 0.086 0.000 2.789 92 V HA 0.728 4.847 4.120 -0.002 0.000 0.311 92 V C -0.370 175.805 176.094 0.135 0.000 1.073 92 V CA -0.943 61.400 62.300 0.073 0.000 0.921 92 V CB 2.296 34.130 31.823 0.017 0.000 1.009 92 V HN 0.816 nan 8.190 nan 0.000 0.426 93 K N 2.419 122.921 120.400 0.171 0.000 2.469 93 K HA 0.918 5.237 4.320 -0.002 0.000 0.254 93 K C -1.169 175.479 176.600 0.081 0.000 0.939 93 K CA -0.232 56.127 56.287 0.119 0.000 0.812 93 K CB 2.438 35.030 32.500 0.153 0.000 1.301 93 K HN 1.074 nan 8.250 nan 0.000 0.433 94 A N 2.136 124.957 122.820 0.001 0.000 2.586 94 A HA 0.485 4.803 4.320 -0.002 0.000 0.290 94 A C -2.034 175.499 177.584 -0.085 0.000 1.086 94 A CA -0.769 51.286 52.037 0.030 0.000 0.665 94 A CB 1.110 20.133 19.000 0.039 0.000 1.279 94 A HN 0.828 nan 8.150 nan 0.000 0.423 95 H N -0.355 118.774 119.070 0.098 0.000 2.725 95 H HA 0.643 5.197 4.556 -0.002 0.000 0.283 95 H C -1.196 174.261 175.328 0.215 0.000 1.110 95 H CA 0.304 56.418 56.048 0.111 0.000 1.289 95 H CB 0.826 30.635 29.762 0.078 0.000 1.400 95 H HN 0.627 nan 8.280 nan 0.000 0.493 96 Y N 0.759 121.085 120.300 0.042 0.000 2.744 96 Y HA 0.172 4.720 4.550 -0.002 0.000 0.330 96 Y C 0.040 175.929 175.900 -0.017 0.000 1.263 96 Y CA -1.109 57.000 58.100 0.016 0.000 1.065 96 Y CB 1.507 39.967 38.460 -0.001 0.000 1.306 96 Y HN 0.389 nan 8.280 nan 0.000 0.459 97 K N 0.290 120.341 120.400 -0.581 0.000 2.437 97 K HA 0.197 4.516 4.320 -0.002 0.000 0.198 97 K C -0.307 176.136 176.600 -0.262 0.000 1.024 97 K CA 0.352 56.403 56.287 -0.394 0.000 1.148 97 K CB 0.668 32.880 32.500 -0.480 0.000 0.860 97 K HN 0.347 nan 8.250 nan 0.000 0.515 98 T N 0.013 114.498 114.554 -0.114 0.000 3.105 98 T HA 0.389 4.738 4.350 -0.002 0.000 0.321 98 T C -0.064 174.675 174.700 0.066 0.000 1.135 98 T CA -0.512 61.567 62.100 -0.034 0.000 1.053 98 T CB 1.436 70.246 68.868 -0.097 0.000 1.133 98 T HN 0.330 nan 8.240 nan 0.000 0.463 99 G N 1.064 109.885 108.800 0.034 0.000 2.785 99 G HA2 0.355 4.313 3.960 -0.002 0.000 0.256 99 G HA3 0.355 4.313 3.960 -0.002 0.000 0.256 99 G C 0.890 175.822 174.900 0.053 0.000 1.248 99 G CA 0.307 45.430 45.100 0.038 0.000 0.914 99 G HN 1.456 nan 8.290 nan 0.000 0.580 100 V N -2.169 117.768 119.914 0.038 0.000 2.991 100 V HA 0.289 4.408 4.120 -0.002 0.000 0.355 100 V C 1.381 177.492 176.094 0.028 0.000 1.384 100 V CA 0.617 62.938 62.300 0.034 0.000 1.171 100 V CB 0.364 32.204 31.823 0.028 0.000 1.190 100 V HN 0.755 nan 8.190 nan 0.000 0.540 101 E N 0.136 120.352 120.200 0.028 0.000 2.204 101 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 101 E C 1.694 178.307 176.600 0.023 0.000 0.989 101 E CA 1.136 57.551 56.400 0.024 0.000 0.824 101 E CB -0.321 29.393 29.700 0.023 0.000 0.756 101 E HN 0.502 nan 8.360 nan 0.000 0.477 102 M N 1.055 120.670 119.600 0.026 0.000 2.175 102 M HA -0.057 4.422 4.480 -0.002 0.000 0.264 102 M C 1.784 178.093 176.300 0.015 0.000 1.063 102 M CA 1.387 56.700 55.300 0.023 0.000 1.119 102 M CB -0.769 31.849 32.600 0.030 0.000 1.377 102 M HN 0.022 nan 8.290 nan 0.000 0.415 103 E N 0.544 120.752 120.200 0.013 0.000 2.072 103 E HA -0.050 4.299 4.350 -0.002 0.000 0.191 103 E C 2.130 178.728 176.600 -0.002 0.000 0.985 103 E CA 1.658 58.059 56.400 0.002 0.000 0.801 103 E CB -0.418 29.281 29.700 -0.002 0.000 0.750 103 E HN 0.499 nan 8.360 nan 0.000 0.452 104 A N 0.218 123.041 122.820 0.005 0.000 1.968 104 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 104 A C 2.146 179.735 177.584 0.008 0.000 1.169 104 A CA 0.865 52.906 52.037 0.005 0.000 0.638 104 A CB -0.507 18.503 19.000 0.016 0.000 0.812 104 A HN 0.188 nan 8.150 nan 0.000 0.446 105 L N -0.836 120.394 121.223 0.012 0.000 2.056 105 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 105 L C 2.742 179.617 176.870 0.009 0.000 1.078 105 L CA 1.698 56.547 54.840 0.014 0.000 0.749 105 L CB -0.652 41.417 42.059 0.016 0.000 0.901 105 L HN 0.326 nan 8.230 nan 0.000 0.433 106 T N -0.293 114.263 114.554 0.004 0.000 2.812 106 T HA -0.102 4.247 4.350 -0.002 0.000 0.264 106 T C 2.019 176.715 174.700 -0.006 0.000 1.042 106 T CA 1.135 63.234 62.100 -0.002 0.000 1.140 106 T CB -0.197 68.668 68.868 -0.005 0.000 0.870 106 T HN 0.412 nan 8.240 nan 0.000 0.445 107 A N 1.422 124.237 122.820 -0.009 0.000 1.908 107 A HA -0.147 4.171 4.320 -0.002 0.000 0.218 107 A C 2.541 180.120 177.584 -0.007 0.000 1.181 107 A CA 2.132 54.160 52.037 -0.016 0.000 0.627 107 A CB -1.251 17.733 19.000 -0.027 0.000 0.818 107 A HN 0.466 nan 8.150 nan 0.000 0.445 108 T N -0.134 114.421 114.554 0.002 0.000 2.777 108 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 108 T C 2.280 176.991 174.700 0.018 0.000 1.040 108 T CA 1.589 63.697 62.100 0.012 0.000 1.141 108 T CB -0.295 68.587 68.868 0.022 0.000 0.868 108 T HN 0.494 nan 8.240 nan 0.000 0.444 109 S N 1.025 116.734 115.700 0.016 0.000 2.368 109 S HA -0.082 4.387 4.470 -0.002 0.000 0.225 109 S C 2.294 176.901 174.600 0.011 0.000 1.030 109 S CA 0.871 59.081 58.200 0.017 0.000 0.999 109 S CB -0.467 62.737 63.200 0.008 0.000 0.844 109 S HN 0.272 nan 8.310 nan 0.000 0.459 110 V N 1.790 121.705 119.914 0.001 0.000 2.548 110 V HA -0.098 4.021 4.120 -0.002 0.000 0.249 110 V C 2.573 178.671 176.094 0.006 0.000 1.055 110 V CA 1.423 63.721 62.300 -0.004 0.000 1.065 110 V CB -1.142 30.675 31.823 -0.011 0.000 0.681 110 V HN 0.524 nan 8.190 nan 0.000 0.462 111 A N -0.010 122.814 122.820 0.007 0.000 1.898 111 A HA -0.124 4.194 4.320 -0.002 0.000 0.216 111 A C 2.197 179.796 177.584 0.025 0.000 1.181 111 A CA 1.615 53.657 52.037 0.009 0.000 0.620 111 A CB -0.467 18.534 19.000 0.002 0.000 0.819 111 A HN 0.497 nan 8.150 nan 0.000 0.442 112 L N -0.710 120.535 121.223 0.036 0.000 2.093 112 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 112 L C 2.520 179.461 176.870 0.119 0.000 1.085 112 L CA 0.849 55.728 54.840 0.065 0.000 0.755 112 L CB -0.497 41.607 42.059 0.075 0.000 0.904 112 L HN 0.358 nan 8.230 nan 0.000 0.435 113 L N -0.798 120.472 121.223 0.079 0.000 2.083 113 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 113 L C 2.589 179.507 176.870 0.081 0.000 1.083 113 L CA 1.437 56.311 54.840 0.057 0.000 0.752 113 L CB -0.755 41.290 42.059 -0.024 0.000 0.899 113 L HN 0.269 nan 8.230 nan 0.000 0.433 114 T N -0.053 114.536 114.554 0.057 0.000 2.821 114 T HA -0.101 4.247 4.350 -0.002 0.000 0.267 114 T C 1.910 176.660 174.700 0.083 0.000 1.046 114 T CA 1.082 63.214 62.100 0.054 0.000 1.139 114 T CB -0.129 68.755 68.868 0.027 0.000 0.871 114 T HN 0.188 nan 8.240 nan 0.000 0.454 115 I N -0.125 120.494 120.570 0.082 0.000 2.226 115 I HA -0.172 3.996 4.170 -0.002 0.000 0.245 115 I C 2.465 178.657 176.117 0.126 0.000 1.100 115 I CA 1.112 62.450 61.300 0.063 0.000 1.374 115 I CB -0.232 37.775 38.000 0.012 0.000 1.057 115 I HN 0.391 nan 8.210 nan 0.000 0.413 116 W N 2.201 123.482 121.300 -0.032 0.000 2.354 116 W HA -0.269 4.391 4.660 -0.000 0.000 0.315 116 W C 2.255 178.777 176.519 0.004 0.000 1.206 116 W CA 2.287 59.615 57.345 -0.029 0.000 1.290 116 W CB -0.741 28.673 29.460 -0.078 0.000 1.152 116 W HN 0.256 nan 8.180 nan 0.000 0.489 117 D N -0.336 120.243 120.400 0.299 0.000 2.116 117 D HA -0.248 4.391 4.640 -0.002 0.000 0.193 117 D C 2.250 178.658 176.300 0.180 0.000 0.998 117 D CA 2.262 56.375 54.000 0.189 0.000 0.836 117 D CB -0.400 40.454 40.800 0.089 0.000 0.951 117 D HN -0.132 nan 8.370 nan 0.000 0.449 118 M N -0.008 119.677 119.600 0.141 0.000 2.446 118 M HA -0.035 4.444 4.480 -0.002 0.000 0.263 118 M C 1.497 177.890 176.300 0.154 0.000 1.066 118 M CA 0.747 56.117 55.300 0.115 0.000 1.087 118 M CB -0.353 32.283 32.600 0.061 0.000 1.406 118 M HN 0.215 nan 8.290 nan 0.000 0.459 119 V N -5.197 114.832 119.914 0.191 0.000 3.166 119 V HA 0.226 4.345 4.120 -0.002 0.000 0.332 119 V C 1.529 177.832 176.094 0.349 0.000 1.434 119 V CA -0.349 62.111 62.300 0.267 0.000 1.121 119 V CB -0.319 31.555 31.823 0.084 0.000 1.062 119 V HN 0.117 nan 8.190 nan 0.000 0.489 120 K N 2.391 122.998 120.400 0.346 0.000 2.077 120 K HA -0.257 4.061 4.320 -0.002 0.000 0.213 120 K C 2.141 178.915 176.600 0.289 0.000 1.051 120 K CA 2.761 59.307 56.287 0.432 0.000 0.929 120 K CB -0.165 32.559 32.500 0.374 0.000 0.715 120 K HN 0.811 nan 8.250 nan 0.000 0.451 121 K N -0.634 119.849 120.400 0.138 0.000 2.288 121 K HA -0.139 4.180 4.320 -0.002 0.000 0.201 121 K C 1.364 177.851 176.600 -0.189 0.000 1.048 121 K CA 1.356 57.591 56.287 -0.086 0.000 0.956 121 K CB -0.087 32.271 32.500 -0.236 0.000 0.746 121 K HN 0.166 nan 8.250 nan 0.000 0.461 122 Y N 1.295 121.613 120.300 0.030 0.000 2.475 122 Y HA 0.118 4.667 4.550 -0.002 0.000 0.289 122 Y C 1.924 177.816 175.900 -0.013 0.000 1.121 122 Y CA 0.368 58.467 58.100 -0.002 0.000 1.257 122 Y CB 0.273 38.726 38.460 -0.011 0.000 1.026 122 Y HN 0.098 nan 8.280 nan 0.000 0.555 123 E N 0.579 120.876 120.200 0.161 0.000 2.340 123 E HA 0.028 4.376 4.350 -0.002 0.000 0.194 123 E C 0.198 176.813 176.600 0.024 0.000 0.996 123 E CA 0.275 56.747 56.400 0.119 0.000 0.869 123 E CB 0.116 29.924 29.700 0.181 0.000 0.835 123 E HN 0.367 nan 8.360 nan 0.000 0.493 124 K N 2.468 122.781 120.400 -0.144 0.000 2.326 124 K HA 0.010 4.329 4.320 -0.002 0.000 0.275 124 K C 0.151 176.666 176.600 -0.141 0.000 1.018 124 K CA -0.184 55.885 56.287 -0.364 0.000 0.962 124 K CB 0.588 32.839 32.500 -0.415 0.000 0.953 124 K HN 0.014 nan 8.250 nan 0.000 0.475 125 D N 1.020 121.356 120.400 -0.106 0.000 2.511 125 D HA -0.065 4.573 4.640 -0.002 0.000 0.276 125 D C 0.836 177.107 176.300 -0.048 0.000 1.220 125 D CA -0.382 53.609 54.000 -0.016 0.000 1.077 125 D CB 0.319 41.143 40.800 0.040 0.000 1.126 125 D HN 0.513 nan 8.370 nan 0.000 0.583 126 E N -0.481 119.706 120.200 -0.022 0.000 2.515 126 E HA -0.146 4.203 4.350 -0.002 0.000 0.201 126 E C 0.031 176.613 176.600 -0.031 0.000 1.071 126 E CA 0.487 56.870 56.400 -0.027 0.000 0.880 126 E CB -0.567 29.125 29.700 -0.014 0.000 0.828 126 E HN 0.377 nan 8.360 nan 0.000 0.540 127 N N 0.520 119.198 118.700 -0.037 0.000 2.205 127 N HA 0.093 4.832 4.740 -0.002 0.000 0.201 127 N C 0.765 176.248 175.510 -0.045 0.000 1.128 127 N CA 0.694 53.725 53.050 -0.032 0.000 0.867 127 N CB 1.136 39.609 38.487 -0.024 0.000 0.996 127 N HN 0.390 nan 8.380 nan 0.000 0.503 128 G N 1.294 110.046 108.800 -0.080 0.000 2.160 128 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.251 128 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.251 128 G C 0.090 174.902 174.900 -0.146 0.000 1.008 128 G CA 0.303 45.336 45.100 -0.112 0.000 0.724 128 G HN 0.337 nan 8.290 nan 0.000 0.514 129 Q N -1.367 118.344 119.800 -0.148 0.000 2.241 129 Q HA 0.735 5.074 4.340 -0.002 0.000 0.262 129 Q C -0.661 175.223 176.000 -0.192 0.000 1.014 129 Q CA -0.702 55.053 55.803 -0.080 0.000 0.885 129 Q CB 0.814 29.543 28.738 -0.015 0.000 1.311 129 Q HN 0.309 nan 8.270 nan 0.000 0.461 130 Y N 1.775 122.134 120.300 0.099 0.000 2.919 130 Y HA 0.274 4.822 4.550 -0.003 0.000 0.341 130 Y C -1.551 174.369 175.900 0.034 0.000 1.045 130 Y CA -1.562 56.613 58.100 0.124 0.000 1.218 130 Y CB 0.951 39.563 38.460 0.254 0.000 1.137 130 Y HN 0.621 nan 8.280 nan 0.000 0.577 131 P HA -0.091 nan 4.420 nan 0.000 0.224 131 P C 0.266 177.372 177.300 -0.324 0.000 1.157 131 P CA 1.360 64.295 63.100 -0.274 0.000 0.799 131 P CB 0.317 31.672 31.700 -0.576 0.000 0.809 132 Y N -0.515 119.817 120.300 0.053 0.000 2.462 132 Y HA 0.232 4.780 4.550 -0.002 0.000 0.253 132 Y C 1.163 177.042 175.900 -0.035 0.000 1.095 132 Y CA -0.150 57.958 58.100 0.014 0.000 1.283 132 Y CB -0.981 37.478 38.460 -0.003 0.000 1.138 132 Y HN -0.246 nan 8.280 nan 0.000 0.522 133 T N 2.946 117.555 114.554 0.091 0.000 2.869 133 T HA 0.424 4.773 4.350 -0.002 0.000 0.295 133 T C -0.241 174.307 174.700 -0.253 0.000 0.987 133 T CA -0.527 61.426 62.100 -0.245 0.000 1.109 133 T CB 0.782 69.296 68.868 -0.591 0.000 0.932 133 T HN 0.441 nan 8.240 nan 0.000 0.518 134 E N 1.498 121.509 120.200 -0.314 0.000 2.431 134 E HA 0.287 4.636 4.350 -0.002 0.000 0.287 134 E C -1.649 174.998 176.600 0.077 0.000 1.032 134 E CA -0.846 55.563 56.400 0.014 0.000 0.839 134 E CB 0.518 30.287 29.700 0.116 0.000 1.218 134 E HN 0.465 nan 8.360 nan 0.000 0.424 135 I N 4.015 124.745 120.570 0.267 0.000 2.347 135 I HA 0.097 4.266 4.170 -0.002 0.000 0.294 135 I C 1.208 177.431 176.117 0.177 0.000 1.090 135 I CA -0.523 60.902 61.300 0.208 0.000 1.314 135 I CB 0.553 38.696 38.000 0.239 0.000 1.423 135 I HN 0.526 nan 8.210 nan 0.000 0.503 136 K N 3.158 123.683 120.400 0.209 0.000 1.984 136 K HA -0.021 4.298 4.320 -0.002 0.000 0.209 136 K C 0.773 177.450 176.600 0.129 0.000 1.046 136 K CA 1.048 57.453 56.287 0.196 0.000 0.934 136 K CB -0.030 32.653 32.500 0.305 0.000 0.717 136 K HN 0.540 nan 8.250 nan 0.000 0.438 137 S N 0.375 116.157 115.700 0.136 0.000 2.536 137 S HA 0.369 4.838 4.470 -0.002 0.000 0.246 137 S C -0.982 173.666 174.600 0.079 0.000 1.077 137 S CA -0.718 57.531 58.200 0.082 0.000 1.091 137 S CB -0.020 63.205 63.200 0.042 0.000 1.148 137 S HN 0.129 nan 8.310 nan 0.000 0.447 138 I N 6.181 126.791 120.570 0.067 0.000 2.325 138 I HA 0.568 4.737 4.170 -0.002 0.000 0.291 138 I C 0.447 176.588 176.117 0.040 0.000 1.019 138 I CA -0.395 60.938 61.300 0.056 0.000 1.302 138 I CB 0.792 38.822 38.000 0.050 0.000 1.401 138 I HN 0.646 nan 8.210 nan 0.000 0.485 139 R N 4.164 124.686 120.500 0.037 0.000 2.680 139 R HA 0.579 4.918 4.340 -0.002 0.000 0.269 139 R C -1.898 174.418 176.300 0.026 0.000 1.026 139 R CA -0.914 55.202 56.100 0.028 0.000 0.889 139 R CB 1.463 31.777 30.300 0.023 0.000 1.241 139 R HN 0.213 nan 8.270 nan 0.000 0.463 140 V N 4.011 123.939 119.914 0.022 0.000 2.415 140 V HA 0.088 4.207 4.120 -0.002 0.000 0.267 140 V C 1.701 177.806 176.094 0.019 0.000 1.042 140 V CA -0.058 62.254 62.300 0.021 0.000 1.000 140 V CB 0.527 32.362 31.823 0.019 0.000 1.015 140 V HN 0.720 nan 8.190 nan 0.000 0.478 141 I N 3.321 123.904 120.570 0.021 0.000 2.193 141 I HA -0.024 4.144 4.170 -0.002 0.000 0.240 141 I C 1.137 177.264 176.117 0.016 0.000 1.084 141 I CA 1.207 62.519 61.300 0.019 0.000 1.365 141 I CB 0.127 38.141 38.000 0.022 0.000 1.064 141 I HN 0.638 nan 8.210 nan 0.000 0.410 142 N N 0.228 118.938 118.700 0.018 0.000 2.367 142 N HA 0.258 4.997 4.740 -0.002 0.000 0.278 142 N C -1.336 174.183 175.510 0.015 0.000 1.117 142 N CA -0.417 52.641 53.050 0.015 0.000 0.867 142 N CB 2.882 41.378 38.487 0.014 0.000 1.649 142 N HN -0.036 nan 8.380 nan 0.000 0.479 143 K N 0.000 120.407 120.400 0.011 0.000 2.780 143 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 143 K CA 0.000 56.293 56.287 0.010 0.000 0.838 143 K CB 0.000 32.506 32.500 0.010 0.000 1.064 143 K HN 0.000 nan 8.250 nan 0.000 0.543