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 1jeb_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTDAEKAA VSGLWGKVNA DEVGGEALGR LLVVYPWTQR YFDSFGDLSS DATA SEQUENCE ASAIMGNAKV KAHGKKVITA FNDGLNHLDS LKGTFASLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNMI VIVLGHHLGK DFTPAAQAAF QKVVAGVAAA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.822 176.094 -0.453 0.000 1.182 1 V CA 0.000 62.198 62.300 -0.170 0.000 1.235 1 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 2 H N 4.589 123.646 119.070 -0.023 0.000 2.924 2 H HA 0.803 5.358 4.556 -0.002 0.000 0.333 2 H C -1.178 174.128 175.328 -0.037 0.000 0.979 2 H CA -0.490 55.541 56.048 -0.028 0.000 1.326 2 H CB 1.453 31.204 29.762 -0.019 0.000 1.600 2 H HN 0.460 nan 8.280 nan 0.000 0.520 3 L N 1.708 122.949 121.223 0.031 0.000 2.365 3 L HA 0.436 4.775 4.340 -0.002 0.000 0.273 3 L C 0.809 177.671 176.870 -0.014 0.000 1.000 3 L CA -0.635 54.199 54.840 -0.010 0.000 0.819 3 L CB 1.980 43.999 42.059 -0.065 0.000 1.284 3 L HN 0.727 nan 8.230 nan 0.000 0.418 4 T N -1.094 113.451 114.554 -0.015 0.000 2.791 4 T HA -0.016 4.333 4.350 -0.002 0.000 0.323 4 T C 0.888 175.570 174.700 -0.030 0.000 1.082 4 T CA -0.119 61.971 62.100 -0.016 0.000 1.084 4 T CB 0.350 69.209 68.868 -0.016 0.000 0.992 4 T HN 0.665 nan 8.240 nan 0.000 0.547 5 D N 1.743 122.128 120.400 -0.025 0.000 2.351 5 D HA -0.011 4.628 4.640 -0.002 0.000 0.216 5 D C 1.946 178.227 176.300 -0.031 0.000 0.968 5 D CA 1.159 55.141 54.000 -0.029 0.000 0.899 5 D CB -0.277 40.511 40.800 -0.021 0.000 0.907 5 D HN 0.662 nan 8.370 nan 0.000 0.514 6 A N 1.302 124.105 122.820 -0.029 0.000 1.850 6 A HA -0.118 4.201 4.320 -0.002 0.000 0.212 6 A C 2.108 179.667 177.584 -0.041 0.000 1.208 6 A CA 0.737 52.758 52.037 -0.027 0.000 0.609 6 A CB -0.332 18.656 19.000 -0.021 0.000 0.860 6 A HN 0.080 nan 8.150 nan 0.000 0.448 7 E N 0.296 120.464 120.200 -0.054 0.000 2.085 7 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 7 E C 1.985 178.513 176.600 -0.120 0.000 0.994 7 E CA 1.377 57.725 56.400 -0.086 0.000 0.801 7 E CB -0.199 29.449 29.700 -0.086 0.000 0.743 7 E HN 0.500 nan 8.360 nan 0.000 0.453 8 K N 0.378 120.717 120.400 -0.102 0.000 2.147 8 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 8 K C 2.161 178.708 176.600 -0.089 0.000 1.049 8 K CA 1.048 57.266 56.287 -0.115 0.000 0.936 8 K CB -0.089 32.355 32.500 -0.093 0.000 0.722 8 K HN 0.064 nan 8.250 nan 0.000 0.446 9 A N 1.432 124.218 122.820 -0.056 0.000 1.929 9 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 9 A C 2.351 179.929 177.584 -0.009 0.000 1.176 9 A CA 1.437 53.459 52.037 -0.025 0.000 0.628 9 A CB -0.382 18.610 19.000 -0.013 0.000 0.816 9 A HN 0.294 nan 8.150 nan 0.000 0.444 10 A N -0.390 122.413 122.820 -0.028 0.000 1.855 10 A HA 0.017 4.336 4.320 -0.002 0.000 0.215 10 A C 2.201 179.785 177.584 0.001 0.000 1.191 10 A CA 1.697 53.734 52.037 0.000 0.000 0.613 10 A CB -1.021 17.966 19.000 -0.022 0.000 0.829 10 A HN 0.351 nan 8.150 nan 0.000 0.442 11 V N -0.166 119.644 119.914 -0.173 0.000 2.287 11 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 11 V C 2.862 178.966 176.094 0.017 0.000 1.053 11 V CA 2.445 64.513 62.300 -0.386 0.000 1.027 11 V CB -0.831 30.623 31.823 -0.615 0.000 0.646 11 V HN 0.684 nan 8.190 nan 0.000 0.447 12 S N 0.188 115.893 115.700 0.008 0.000 2.356 12 S HA -0.140 4.329 4.470 -0.002 0.000 0.223 12 S C 2.068 176.780 174.600 0.187 0.000 1.032 12 S CA 1.906 60.165 58.200 0.099 0.000 1.005 12 S CB -0.652 62.565 63.200 0.027 0.000 0.867 12 S HN 0.636 nan 8.310 nan 0.000 0.449 13 G N 1.372 110.257 108.800 0.142 0.000 2.404 13 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.215 13 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.215 13 G C 1.463 176.487 174.900 0.206 0.000 1.174 13 G CA 0.806 45.994 45.100 0.146 0.000 0.780 13 G HN 0.513 nan 8.290 nan 0.000 0.537 14 L N -0.885 120.512 121.223 0.290 0.000 2.093 14 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 14 L C 2.647 179.762 176.870 0.409 0.000 1.085 14 L CA 0.850 55.909 54.840 0.365 0.000 0.755 14 L CB -0.437 41.947 42.059 0.541 0.000 0.904 14 L HN 0.442 nan 8.230 nan 0.000 0.435 15 W N 1.394 122.899 121.300 0.341 0.000 2.342 15 W HA -0.161 4.498 4.660 -0.001 0.000 0.297 15 W C 1.897 178.512 176.519 0.160 0.000 1.213 15 W CA 1.457 58.975 57.345 0.288 0.000 1.251 15 W CB -0.129 29.513 29.460 0.303 0.000 1.136 15 W HN 0.208 nan 8.180 nan 0.000 0.526 16 G N 0.507 109.422 108.800 0.192 0.000 2.559 16 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.216 16 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.216 16 G C 1.372 176.260 174.900 -0.020 0.000 1.126 16 G CA 0.321 45.449 45.100 0.047 0.000 0.778 16 G HN 0.237 nan 8.290 nan 0.000 0.543 17 K N -0.109 120.292 120.400 0.002 0.000 2.387 17 K HA 0.259 4.578 4.320 -0.002 0.000 0.198 17 K C 0.132 176.693 176.600 -0.064 0.000 1.022 17 K CA -0.132 56.149 56.287 -0.011 0.000 1.128 17 K CB 0.824 33.351 32.500 0.045 0.000 0.853 17 K HN 0.317 nan 8.250 nan 0.000 0.523 18 V N -2.244 117.570 119.914 -0.166 0.000 3.001 18 V HA 0.404 4.523 4.120 -0.002 0.000 0.314 18 V C -0.789 175.152 176.094 -0.255 0.000 1.099 18 V CA -1.341 60.849 62.300 -0.183 0.000 0.989 18 V CB 1.925 33.601 31.823 -0.245 0.000 1.040 18 V HN -0.011 nan 8.190 nan 0.000 0.434 19 N N 1.781 120.395 118.700 -0.143 0.000 2.439 19 N HA 0.312 5.051 4.740 -0.002 0.000 0.243 19 N C 1.096 176.485 175.510 -0.202 0.000 1.088 19 N CA 0.546 53.513 53.050 -0.138 0.000 0.940 19 N CB 1.511 39.963 38.487 -0.059 0.000 1.180 19 N HN 1.038 nan 8.380 nan 0.000 0.505 20 A N 4.112 126.740 122.820 -0.319 0.000 1.892 20 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 20 A C 1.602 179.139 177.584 -0.079 0.000 1.188 20 A CA 1.717 53.569 52.037 -0.308 0.000 0.631 20 A CB -0.312 18.599 19.000 -0.148 0.000 0.822 20 A HN 0.665 nan 8.150 nan 0.000 0.447 21 D N -0.407 119.971 120.400 -0.036 0.000 2.123 21 D HA -0.145 4.494 4.640 -0.002 0.000 0.196 21 D C 1.966 178.260 176.300 -0.009 0.000 0.992 21 D CA 1.607 55.606 54.000 -0.002 0.000 0.833 21 D CB -0.400 40.400 40.800 -0.000 0.000 0.954 21 D HN 0.689 nan 8.370 nan 0.000 0.455 22 E N -0.009 120.186 120.200 -0.008 0.000 2.106 22 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 22 E C 2.273 178.872 176.600 -0.002 0.000 0.984 22 E CA 0.424 56.845 56.400 0.034 0.000 0.806 22 E CB 0.121 29.888 29.700 0.112 0.000 0.750 22 E HN 0.076 nan 8.360 nan 0.000 0.458 23 V N 0.893 120.743 119.914 -0.107 0.000 2.332 23 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 23 V C 2.317 178.328 176.094 -0.138 0.000 1.055 23 V CA 2.084 64.228 62.300 -0.261 0.000 1.038 23 V CB -0.893 30.733 31.823 -0.327 0.000 0.651 23 V HN 0.418 nan 8.190 nan 0.000 0.450 24 G N -0.294 108.471 108.800 -0.058 0.000 2.402 24 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.216 24 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.216 24 G C 1.622 176.499 174.900 -0.038 0.000 1.162 24 G CA 0.853 45.931 45.100 -0.036 0.000 0.777 24 G HN 0.581 nan 8.290 nan 0.000 0.539 25 G N 0.613 109.399 108.800 -0.022 0.000 2.402 25 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.216 25 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.216 25 G C 1.629 176.519 174.900 -0.016 0.000 1.162 25 G CA 1.028 46.122 45.100 -0.011 0.000 0.777 25 G HN 0.527 nan 8.290 nan 0.000 0.539 26 E N 0.480 120.669 120.200 -0.018 0.000 2.152 26 E HA 0.090 4.439 4.350 -0.002 0.000 0.192 26 E C 2.879 179.450 176.600 -0.048 0.000 0.983 26 E CA 0.553 56.946 56.400 -0.012 0.000 0.818 26 E CB -0.096 29.628 29.700 0.040 0.000 0.758 26 E HN 0.404 nan 8.360 nan 0.000 0.467 27 A N 1.556 124.330 122.820 -0.077 0.000 1.873 27 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 27 A C 2.163 179.712 177.584 -0.059 0.000 1.186 27 A CA 0.801 52.785 52.037 -0.088 0.000 0.616 27 A CB -0.587 18.338 19.000 -0.125 0.000 0.823 27 A HN 0.210 nan 8.150 nan 0.000 0.442 28 L N -0.632 120.560 121.223 -0.052 0.000 2.046 28 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 28 L C 2.633 179.463 176.870 -0.067 0.000 1.077 28 L CA 1.559 56.368 54.840 -0.052 0.000 0.747 28 L CB -0.812 41.220 42.059 -0.045 0.000 0.896 28 L HN 0.483 nan 8.230 nan 0.000 0.432 29 G N -0.450 108.318 108.800 -0.053 0.000 2.446 29 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 29 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 29 G C 1.632 176.495 174.900 -0.063 0.000 1.168 29 G CA 0.662 45.732 45.100 -0.050 0.000 0.771 29 G HN 0.323 nan 8.290 nan 0.000 0.551 30 R N -0.569 119.891 120.500 -0.066 0.000 2.096 30 R HA 0.011 4.350 4.340 -0.002 0.000 0.235 30 R C 2.504 178.748 176.300 -0.093 0.000 1.127 30 R CA 1.034 57.080 56.100 -0.089 0.000 0.968 30 R CB -0.469 29.776 30.300 -0.091 0.000 0.861 30 R HN 0.382 nan 8.270 nan 0.000 0.440 31 L N 1.083 122.284 121.223 -0.036 0.000 1.989 31 L HA -0.176 4.163 4.340 -0.002 0.000 0.211 31 L C 1.923 178.770 176.870 -0.038 0.000 1.071 31 L CA 1.728 56.590 54.840 0.038 0.000 0.749 31 L CB -0.315 41.771 42.059 0.044 0.000 0.890 31 L HN 0.138 nan 8.230 nan 0.000 0.431 32 L N -1.685 119.498 121.223 -0.067 0.000 2.131 32 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 32 L C 2.338 179.142 176.870 -0.110 0.000 1.092 32 L CA 0.851 55.646 54.840 -0.076 0.000 0.759 32 L CB -0.622 41.399 42.059 -0.063 0.000 0.903 32 L HN 0.174 nan 8.230 nan 0.000 0.435 33 V N -1.049 118.789 119.914 -0.127 0.000 2.346 33 V HA -0.155 3.964 4.120 -0.002 0.000 0.244 33 V C 2.271 178.230 176.094 -0.225 0.000 1.037 33 V CA 1.160 63.375 62.300 -0.141 0.000 1.029 33 V CB 0.174 31.925 31.823 -0.119 0.000 0.663 33 V HN 0.164 nan 8.190 nan 0.000 0.454 34 V N -1.477 118.224 119.914 -0.355 0.000 2.591 34 V HA -0.076 4.043 4.120 -0.002 0.000 0.249 34 V C 0.660 176.227 176.094 -0.878 0.000 1.053 34 V CA 1.170 63.096 62.300 -0.623 0.000 1.068 34 V CB -0.552 30.770 31.823 -0.836 0.000 0.689 34 V HN 0.611 nan 8.190 nan 0.000 0.462 35 Y N 0.370 120.427 120.300 -0.405 0.000 2.658 35 Y HA 0.376 4.927 4.550 0.003 0.000 0.362 35 Y C -1.503 173.885 175.900 -0.853 0.000 1.017 35 Y CA -3.093 54.441 58.100 -0.944 0.000 1.134 35 Y CB 0.356 38.078 38.460 -1.230 0.000 1.144 35 Y HN 0.101 nan 8.280 nan 0.000 0.655 36 P HA -0.236 nan 4.420 nan 0.000 0.218 36 P C 1.200 178.491 177.300 -0.014 0.000 1.146 36 P CA 1.889 64.925 63.100 -0.107 0.000 0.820 36 P CB -0.019 31.685 31.700 0.007 0.000 0.778 37 W N 1.349 122.718 121.300 0.115 0.000 2.465 37 W HA -0.078 4.582 4.660 -0.000 0.000 0.268 37 W C 1.648 178.249 176.519 0.136 0.000 1.242 37 W CA 1.645 59.043 57.345 0.089 0.000 1.248 37 W CB -2.437 27.070 29.460 0.079 0.000 1.118 37 W HN -0.038 nan 8.180 nan 0.000 0.587 38 T N -1.691 112.750 114.554 -0.188 0.000 3.007 38 T HA -0.159 4.190 4.350 -0.002 0.000 0.270 38 T C 1.528 176.409 174.700 0.302 0.000 1.107 38 T CA 1.471 63.655 62.100 0.140 0.000 1.118 38 T CB -0.528 68.333 68.868 -0.011 0.000 0.889 38 T HN 0.469 nan 8.240 nan 0.000 0.506 39 Q N 0.631 120.526 119.800 0.157 0.000 2.226 39 Q HA -0.030 4.309 4.340 -0.002 0.000 0.204 39 Q C 2.454 178.503 176.000 0.081 0.000 0.975 39 Q CA 0.984 56.888 55.803 0.167 0.000 0.866 39 Q CB -0.277 28.509 28.738 0.080 0.000 0.915 39 Q HN 0.583 nan 8.270 nan 0.000 0.440 40 R N 0.126 120.611 120.500 -0.025 0.000 2.170 40 R HA -0.198 4.141 4.340 -0.002 0.000 0.242 40 R C 0.981 177.036 176.300 -0.409 0.000 1.145 40 R CA 1.399 57.362 56.100 -0.227 0.000 0.984 40 R CB -0.058 30.046 30.300 -0.328 0.000 0.869 40 R HN 0.337 nan 8.270 nan 0.000 0.455 41 Y N -1.531 118.619 120.300 -0.250 0.000 2.546 41 Y HA 0.063 4.611 4.550 -0.003 0.000 0.287 41 Y C 0.251 175.562 175.900 -0.982 0.000 1.158 41 Y CA 0.167 57.908 58.100 -0.597 0.000 1.307 41 Y CB 0.464 38.448 38.460 -0.794 0.000 1.036 41 Y HN -0.023 nan 8.280 nan 0.000 0.532 42 F N -0.864 118.960 119.950 -0.210 0.000 2.841 42 F HA 0.239 4.766 4.527 -0.000 0.000 0.358 42 F C 0.932 176.573 175.800 -0.265 0.000 1.261 42 F CA -1.067 56.606 58.000 -0.544 0.000 1.233 42 F CB 0.072 38.521 39.000 -0.918 0.000 1.008 42 F HN -0.033 nan 8.300 nan 0.000 0.507 43 D N 0.242 120.623 120.400 -0.032 0.000 2.182 43 D HA -0.168 4.471 4.640 -0.002 0.000 0.201 43 D C 2.222 178.596 176.300 0.124 0.000 0.986 43 D CA 1.889 55.913 54.000 0.039 0.000 0.847 43 D CB 0.030 40.829 40.800 -0.002 0.000 0.942 43 D HN 0.354 nan 8.370 nan 0.000 0.467 44 S N -0.365 115.442 115.700 0.179 0.000 2.607 44 S HA -0.056 4.413 4.470 -0.002 0.000 0.224 44 S C 1.447 176.309 174.600 0.437 0.000 0.969 44 S CA -0.020 58.338 58.200 0.265 0.000 0.927 44 S CB -0.391 62.961 63.200 0.254 0.000 0.772 44 S HN 0.018 nan 8.310 nan 0.000 0.533 45 F N 2.554 122.561 119.950 0.095 0.000 2.780 45 F HA 0.407 4.932 4.527 -0.003 0.000 0.299 45 F C 1.942 177.772 175.800 0.049 0.000 1.146 45 F CA -0.416 57.630 58.000 0.077 0.000 1.428 45 F CB -0.667 38.388 39.000 0.092 0.000 1.115 45 F HN 0.494 nan 8.300 nan 0.000 0.583 46 G N 0.087 109.020 108.800 0.222 0.000 2.503 46 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.235 46 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.235 46 G C -0.720 174.243 174.900 0.104 0.000 1.179 46 G CA -0.312 44.863 45.100 0.124 0.000 0.944 46 G HN 0.176 nan 8.290 nan 0.000 0.580 47 D N 1.350 121.794 120.400 0.073 0.000 2.346 47 D HA 0.443 5.081 4.640 -0.002 0.000 0.260 47 D C 1.097 177.432 176.300 0.060 0.000 1.252 47 D CA 0.238 54.272 54.000 0.056 0.000 0.895 47 D CB -0.059 40.763 40.800 0.037 0.000 1.097 47 D HN 0.482 nan 8.370 nan 0.000 0.489 48 L N 3.034 124.291 121.223 0.057 0.000 3.289 48 L HA 0.091 4.430 4.340 -0.002 0.000 0.291 48 L C 1.737 178.625 176.870 0.029 0.000 1.279 48 L CA -0.197 54.671 54.840 0.048 0.000 1.025 48 L CB 0.247 42.344 42.059 0.064 0.000 1.413 48 L HN 0.333 nan 8.230 nan 0.000 0.593 49 S N -1.132 114.583 115.700 0.025 0.000 2.447 49 S HA -0.012 4.457 4.470 -0.002 0.000 0.233 49 S C 0.903 175.508 174.600 0.008 0.000 1.006 49 S CA 0.518 58.728 58.200 0.017 0.000 0.957 49 S CB -0.111 63.099 63.200 0.016 0.000 0.773 49 S HN 0.474 nan 8.310 nan 0.000 0.507 50 S N -1.115 114.587 115.700 0.004 0.000 2.607 50 S HA 0.821 5.290 4.470 -0.002 0.000 0.273 50 S C 0.755 175.348 174.600 -0.011 0.000 1.148 50 S CA -0.478 57.719 58.200 -0.005 0.000 0.833 50 S CB 1.187 64.385 63.200 -0.004 0.000 1.130 50 S HN 0.371 nan 8.310 nan 0.000 0.470 51 A N 1.551 124.358 122.820 -0.021 0.000 1.948 51 A HA -0.052 4.267 4.320 -0.002 0.000 0.220 51 A C 2.371 179.943 177.584 -0.020 0.000 1.177 51 A CA 2.449 54.469 52.037 -0.029 0.000 0.636 51 A CB -1.484 17.493 19.000 -0.039 0.000 0.815 51 A HN 1.230 nan 8.150 nan 0.000 0.449 52 S N -0.363 115.329 115.700 -0.013 0.000 2.356 52 S HA -0.026 4.443 4.470 -0.002 0.000 0.223 52 S C 2.200 176.798 174.600 -0.003 0.000 1.032 52 S CA 1.648 59.843 58.200 -0.008 0.000 1.005 52 S CB -0.543 62.653 63.200 -0.007 0.000 0.867 52 S HN 0.893 nan 8.310 nan 0.000 0.449 53 A N 1.360 124.180 122.820 0.000 0.000 1.902 53 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 53 A C 2.172 179.763 177.584 0.011 0.000 1.181 53 A CA 1.498 53.539 52.037 0.007 0.000 0.623 53 A CB -0.783 18.224 19.000 0.012 0.000 0.818 53 A HN 0.643 nan 8.150 nan 0.000 0.443 54 I N -0.676 119.898 120.570 0.006 0.000 2.142 54 I HA -0.260 3.909 4.170 -0.002 0.000 0.240 54 I C 2.429 178.547 176.117 0.002 0.000 1.078 54 I CA 1.228 62.533 61.300 0.007 0.000 1.343 54 I CB -0.338 37.656 38.000 -0.009 0.000 1.046 54 I HN 0.247 nan 8.210 nan 0.000 0.405 55 M N 0.168 119.764 119.600 -0.006 0.000 2.358 55 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 55 M C 1.970 178.270 176.300 -0.000 0.000 1.064 55 M CA 1.267 56.564 55.300 -0.005 0.000 1.093 55 M CB -1.460 31.135 32.600 -0.007 0.000 1.401 55 M HN 0.309 nan 8.290 nan 0.000 0.440 56 G N -0.184 108.616 108.800 0.000 0.000 3.233 56 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.234 56 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.234 56 G C 0.455 175.355 174.900 -0.000 0.000 1.137 56 G CA -0.313 44.786 45.100 -0.001 0.000 0.763 56 G HN 0.361 nan 8.290 nan 0.000 0.549 57 N N 1.413 120.117 118.700 0.006 0.000 2.452 57 N HA 0.239 4.977 4.740 -0.002 0.000 0.266 57 N C 1.521 177.023 175.510 -0.012 0.000 1.175 57 N CA 0.403 53.458 53.050 0.008 0.000 0.945 57 N CB 1.578 40.088 38.487 0.038 0.000 1.063 57 N HN 0.011 nan 8.380 nan 0.000 0.472 58 A N 5.614 128.417 122.820 -0.029 0.000 1.902 58 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 58 A C 2.041 179.566 177.584 -0.098 0.000 1.181 58 A CA 1.327 53.334 52.037 -0.050 0.000 0.623 58 A CB -0.223 18.749 19.000 -0.047 0.000 0.818 58 A HN 0.813 nan 8.150 nan 0.000 0.443 59 K N -0.441 119.857 120.400 -0.171 0.000 2.057 59 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 59 K C 1.910 178.296 176.600 -0.358 0.000 1.049 59 K CA 1.359 57.402 56.287 -0.407 0.000 0.931 59 K CB -0.410 31.663 32.500 -0.712 0.000 0.714 59 K HN 0.324 nan 8.250 nan 0.000 0.440 60 V N 2.076 121.937 119.914 -0.088 0.000 2.287 60 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 60 V C 2.121 178.245 176.094 0.051 0.000 1.053 60 V CA 1.804 64.167 62.300 0.105 0.000 1.027 60 V CB -0.426 31.450 31.823 0.089 0.000 0.646 60 V HN 0.314 nan 8.190 nan 0.000 0.447 61 K N 0.191 120.592 120.400 0.001 0.000 2.026 61 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 61 K C 2.355 178.956 176.600 0.003 0.000 1.048 61 K CA 1.470 57.757 56.287 0.001 0.000 0.929 61 K CB -0.472 32.022 32.500 -0.010 0.000 0.713 61 K HN 0.469 nan 8.250 nan 0.000 0.439 62 A N 1.065 123.873 122.820 -0.021 0.000 1.908 62 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 62 A C 1.985 179.596 177.584 0.046 0.000 1.181 62 A CA 1.931 53.961 52.037 -0.011 0.000 0.627 62 A CB -0.790 18.177 19.000 -0.055 0.000 0.818 62 A HN 0.370 nan 8.150 nan 0.000 0.445 63 H N -0.373 118.682 119.070 -0.025 0.000 2.389 63 H HA 0.015 4.570 4.556 -0.002 0.000 0.299 63 H C 2.150 177.543 175.328 0.108 0.000 1.081 63 H CA 1.531 57.640 56.048 0.100 0.000 1.345 63 H CB -0.575 29.360 29.762 0.288 0.000 1.393 63 H HN 0.346 nan 8.280 nan 0.000 0.520 64 G N 0.363 109.166 108.800 0.005 0.000 2.450 64 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.220 64 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.220 64 G C 1.709 176.587 174.900 -0.037 0.000 1.130 64 G CA 0.841 45.915 45.100 -0.044 0.000 0.760 64 G HN 0.464 nan 8.290 nan 0.000 0.557 65 K N 0.618 121.010 120.400 -0.013 0.000 2.057 65 K HA -0.076 4.243 4.320 -0.002 0.000 0.207 65 K C 2.432 179.045 176.600 0.021 0.000 1.049 65 K CA 1.323 57.621 56.287 0.017 0.000 0.931 65 K CB -0.159 32.354 32.500 0.022 0.000 0.714 65 K HN 0.239 nan 8.250 nan 0.000 0.440 66 K N 0.206 120.591 120.400 -0.026 0.000 2.057 66 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 66 K C 2.055 178.654 176.600 -0.002 0.000 1.049 66 K CA 1.420 57.700 56.287 -0.011 0.000 0.931 66 K CB -0.095 32.392 32.500 -0.021 0.000 0.714 66 K HN -0.022 nan 8.250 nan 0.000 0.440 67 V N 1.569 121.429 119.914 -0.090 0.000 2.287 67 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 67 V C 2.195 178.368 176.094 0.131 0.000 1.053 67 V CA 1.558 63.860 62.300 0.004 0.000 1.027 67 V CB -0.332 31.461 31.823 -0.050 0.000 0.646 67 V HN 0.236 nan 8.190 nan 0.000 0.447 68 I N -0.117 120.532 120.570 0.133 0.000 2.493 68 I HA -0.168 4.001 4.170 -0.002 0.000 0.254 68 I C 2.349 178.663 176.117 0.328 0.000 1.160 68 I CA 1.652 63.119 61.300 0.279 0.000 1.445 68 I CB -0.407 37.743 38.000 0.251 0.000 1.086 68 I HN 0.287 nan 8.210 nan 0.000 0.433 69 T N 0.346 115.025 114.554 0.208 0.000 2.777 69 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 69 T C 1.978 176.770 174.700 0.152 0.000 1.040 69 T CA 1.394 63.597 62.100 0.171 0.000 1.141 69 T CB -0.420 68.512 68.868 0.107 0.000 0.868 69 T HN 0.464 nan 8.240 nan 0.000 0.444 70 A N 0.731 123.649 122.820 0.163 0.000 1.898 70 A HA 0.008 4.327 4.320 -0.002 0.000 0.216 70 A C 2.024 179.762 177.584 0.257 0.000 1.181 70 A CA 1.185 53.308 52.037 0.144 0.000 0.620 70 A CB -0.992 18.140 19.000 0.220 0.000 0.819 70 A HN 0.526 nan 8.150 nan 0.000 0.442 71 F N 1.151 121.212 119.950 0.185 0.000 2.126 71 F HA -0.247 4.280 4.527 0.000 0.000 0.299 71 F C 2.093 177.907 175.800 0.024 0.000 1.096 71 F CA 1.990 60.078 58.000 0.148 0.000 1.255 71 F CB -0.162 38.881 39.000 0.073 0.000 0.997 71 F HN 0.348 nan 8.300 nan 0.000 0.479 72 N N 0.553 119.277 118.700 0.039 0.000 2.166 72 N HA -0.208 4.531 4.740 -0.002 0.000 0.186 72 N C 1.417 176.841 175.510 -0.144 0.000 1.019 72 N CA 1.817 54.804 53.050 -0.106 0.000 0.856 72 N CB -0.417 38.186 38.487 0.193 0.000 0.993 72 N HN 0.255 nan 8.380 nan 0.000 0.426 73 D N -0.675 119.690 120.400 -0.058 0.000 2.104 73 D HA -0.094 4.545 4.640 -0.002 0.000 0.194 73 D C 1.862 178.147 176.300 -0.024 0.000 0.994 73 D CA 1.429 55.410 54.000 -0.032 0.000 0.830 73 D CB -0.859 39.866 40.800 -0.125 0.000 0.959 73 D HN 0.457 nan 8.370 nan 0.000 0.452 74 G N 0.732 109.480 108.800 -0.086 0.000 2.440 74 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 74 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 74 G C 1.581 176.355 174.900 -0.210 0.000 1.154 74 G CA 0.336 45.433 45.100 -0.005 0.000 0.767 74 G HN 0.173 nan 8.290 nan 0.000 0.552 75 L N 0.820 121.781 121.223 -0.437 0.000 2.191 75 L HA -0.014 4.325 4.340 -0.002 0.000 0.212 75 L C 2.086 178.749 176.870 -0.347 0.000 1.103 75 L CA 1.304 55.855 54.840 -0.482 0.000 0.769 75 L CB -0.663 40.979 42.059 -0.695 0.000 0.908 75 L HN 0.321 nan 8.230 nan 0.000 0.438 76 N N -1.750 116.743 118.700 -0.344 0.000 2.336 76 N HA 0.022 4.761 4.740 -0.002 0.000 0.189 76 N C -0.110 174.908 175.510 -0.822 0.000 1.113 76 N CA 0.108 52.855 53.050 -0.506 0.000 0.858 76 N CB 0.209 38.385 38.487 -0.518 0.000 0.970 76 N HN 0.381 nan 8.380 nan 0.000 0.471 77 H N 0.043 119.025 119.070 -0.146 0.000 3.038 77 H HA 0.121 4.676 4.556 -0.002 0.000 0.223 77 H C 0.761 176.019 175.328 -0.116 0.000 1.400 77 H CA -0.151 55.824 56.048 -0.123 0.000 1.153 77 H CB 0.100 29.785 29.762 -0.129 0.000 2.234 77 H HN 0.102 nan 8.280 nan 0.000 0.541 78 L N 0.674 121.848 121.223 -0.082 0.000 2.349 78 L HA -0.172 4.167 4.340 -0.002 0.000 0.220 78 L C 1.664 178.464 176.870 -0.117 0.000 1.130 78 L CA 1.450 56.227 54.840 -0.104 0.000 0.791 78 L CB -0.057 41.915 42.059 -0.144 0.000 0.918 78 L HN 0.300 nan 8.230 nan 0.000 0.444 79 D N -1.838 118.507 120.400 -0.091 0.000 2.349 79 D HA -0.068 4.571 4.640 -0.002 0.000 0.215 79 D C 0.812 177.064 176.300 -0.080 0.000 1.016 79 D CA 0.582 54.515 54.000 -0.111 0.000 0.870 79 D CB 0.079 40.836 40.800 -0.072 0.000 0.917 79 D HN 0.249 nan 8.370 nan 0.000 0.524 80 S N 0.043 115.720 115.700 -0.038 0.000 2.486 80 S HA 0.257 4.726 4.470 -0.002 0.000 0.144 80 S C 0.642 175.235 174.600 -0.012 0.000 1.542 80 S CA -0.729 57.450 58.200 -0.036 0.000 1.262 80 S CB -0.007 63.166 63.200 -0.045 0.000 1.462 80 S HN -0.057 nan 8.310 nan 0.000 0.381 81 L N 1.310 122.547 121.223 0.024 0.000 2.095 81 L HA 0.138 4.477 4.340 -0.002 0.000 0.204 81 L C 2.488 179.447 176.870 0.147 0.000 1.080 81 L CA 1.412 56.342 54.840 0.150 0.000 0.759 81 L CB -1.232 40.902 42.059 0.126 0.000 0.914 81 L HN 0.458 nan 8.230 nan 0.000 0.439 82 K N 0.343 120.758 120.400 0.025 0.000 2.052 82 K HA -0.200 4.119 4.320 -0.002 0.000 0.215 82 K C 2.038 178.605 176.600 -0.056 0.000 1.053 82 K CA 1.767 58.019 56.287 -0.058 0.000 0.934 82 K CB -0.936 31.478 32.500 -0.143 0.000 0.717 82 K HN 0.419 nan 8.250 nan 0.000 0.450 83 G N 0.340 109.098 108.800 -0.071 0.000 2.402 83 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.216 83 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.216 83 G C 1.574 176.399 174.900 -0.126 0.000 1.162 83 G CA 1.263 46.305 45.100 -0.097 0.000 0.777 83 G HN 0.273 nan 8.290 nan 0.000 0.539 84 T N 0.906 115.358 114.554 -0.170 0.000 2.759 84 T HA -0.087 4.262 4.350 -0.002 0.000 0.269 84 T C 1.667 176.082 174.700 -0.475 0.000 1.042 84 T CA 0.999 62.877 62.100 -0.371 0.000 1.140 84 T CB -0.279 68.301 68.868 -0.480 0.000 0.864 84 T HN 0.272 nan 8.240 nan 0.000 0.455 85 F N 0.473 120.370 119.950 -0.089 0.000 2.695 85 F HA 0.509 5.035 4.527 -0.002 0.000 0.303 85 F C 2.109 177.879 175.800 -0.050 0.000 1.091 85 F CA -0.477 57.481 58.000 -0.071 0.000 1.300 85 F CB -0.404 38.539 39.000 -0.095 0.000 1.071 85 F HN 0.063 nan 8.300 nan 0.000 0.578 86 A N -0.410 122.452 122.820 0.069 0.000 1.927 86 A HA -0.270 4.049 4.320 -0.002 0.000 0.220 86 A C 2.478 180.098 177.584 0.061 0.000 1.185 86 A CA 2.418 54.497 52.037 0.070 0.000 0.639 86 A CB -1.075 17.969 19.000 0.073 0.000 0.820 86 A HN 0.311 nan 8.150 nan 0.000 0.451 87 S N -0.924 114.795 115.700 0.030 0.000 2.368 87 S HA -0.015 4.454 4.470 -0.002 0.000 0.224 87 S C 1.856 176.489 174.600 0.054 0.000 1.029 87 S CA 1.238 59.450 58.200 0.020 0.000 0.988 87 S CB -0.402 62.793 63.200 -0.009 0.000 0.838 87 S HN 0.497 nan 8.310 nan 0.000 0.462 88 L N 0.760 122.047 121.223 0.106 0.000 2.156 88 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 88 L C 2.707 179.736 176.870 0.265 0.000 1.095 88 L CA 1.148 56.117 54.840 0.215 0.000 0.770 88 L CB -0.516 41.724 42.059 0.302 0.000 0.914 88 L HN 0.351 nan 8.230 nan 0.000 0.439 89 S N -0.176 115.617 115.700 0.155 0.000 2.368 89 S HA -0.263 4.206 4.470 -0.002 0.000 0.225 89 S C 1.958 176.630 174.600 0.120 0.000 1.030 89 S CA 1.735 60.003 58.200 0.114 0.000 0.999 89 S CB -0.090 63.172 63.200 0.103 0.000 0.844 89 S HN 0.477 nan 8.310 nan 0.000 0.459 90 E N -0.110 120.126 120.200 0.060 0.000 2.072 90 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 90 E C 2.142 178.732 176.600 -0.016 0.000 0.985 90 E CA 1.219 57.614 56.400 -0.007 0.000 0.801 90 E CB -0.257 29.406 29.700 -0.062 0.000 0.750 90 E HN 0.509 nan 8.360 nan 0.000 0.452 91 L N 0.713 121.930 121.223 -0.010 0.000 1.989 91 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 91 L C 1.984 178.772 176.870 -0.136 0.000 1.071 91 L CA 2.195 56.978 54.840 -0.094 0.000 0.749 91 L CB -0.615 41.358 42.059 -0.144 0.000 0.890 91 L HN 0.181 nan 8.230 nan 0.000 0.431 92 H N -2.143 116.958 119.070 0.051 0.000 2.457 92 H HA -0.125 4.430 4.556 -0.002 0.000 0.294 92 H C 2.236 177.600 175.328 0.060 0.000 1.064 92 H CA 1.529 57.641 56.048 0.105 0.000 1.330 92 H CB -0.306 29.623 29.762 0.278 0.000 1.395 92 H HN 0.570 nan 8.280 nan 0.000 0.541 93 C N 0.238 119.610 119.300 0.120 0.000 2.823 93 C HA -0.037 4.422 4.460 -0.002 0.000 0.284 93 C C 2.143 177.007 174.990 -0.210 0.000 1.358 93 C CA 0.691 59.717 59.018 0.014 0.000 1.697 93 C CB -0.350 27.429 27.740 0.065 0.000 2.137 93 C HN 0.481 nan 8.230 nan 0.000 0.564 94 D N 0.799 121.095 120.400 -0.173 0.000 2.144 94 D HA -0.078 4.561 4.640 -0.002 0.000 0.199 94 D C 2.096 178.184 176.300 -0.354 0.000 0.984 94 D CA 1.403 55.263 54.000 -0.233 0.000 0.834 94 D CB -0.161 40.568 40.800 -0.119 0.000 0.955 94 D HN 0.473 nan 8.370 nan 0.000 0.465 95 K N -0.641 119.607 120.400 -0.253 0.000 2.244 95 K HA 0.271 4.590 4.320 -0.002 0.000 0.200 95 K C 1.840 178.383 176.600 -0.095 0.000 1.052 95 K CA 0.309 56.506 56.287 -0.150 0.000 0.980 95 K CB 0.194 32.647 32.500 -0.079 0.000 0.838 95 K HN 0.079 nan 8.250 nan 0.000 0.481 96 L N -0.642 120.509 121.223 -0.121 0.000 2.463 96 L HA 0.174 4.513 4.340 -0.002 0.000 0.219 96 L C -0.482 176.505 176.870 0.196 0.000 1.088 96 L CA -0.030 54.837 54.840 0.044 0.000 0.849 96 L CB -0.414 41.625 42.059 -0.033 0.000 1.012 96 L HN 0.352 nan 8.230 nan 0.000 0.468 97 H N -1.101 118.021 119.070 0.086 0.000 2.750 97 H HA -0.107 4.448 4.556 -0.002 0.000 0.327 97 H C -0.621 174.771 175.328 0.106 0.000 1.199 97 H CA -0.065 56.041 56.048 0.097 0.000 1.149 97 H CB -1.935 27.886 29.762 0.098 0.000 1.543 97 H HN -0.011 nan 8.280 nan 0.000 0.427 98 V N 0.968 120.906 119.914 0.040 0.000 2.383 98 V HA 0.075 4.194 4.120 -0.002 0.000 0.275 98 V C 0.889 176.849 176.094 -0.224 0.000 1.036 98 V CA -0.650 61.532 62.300 -0.197 0.000 0.889 98 V CB 1.665 33.300 31.823 -0.313 0.000 0.985 98 V HN 0.515 nan 8.190 nan 0.000 0.459 99 D N 7.806 128.097 120.400 -0.181 0.000 2.458 99 D HA 0.062 4.701 4.640 -0.002 0.000 0.243 99 D C -1.281 174.728 176.300 -0.485 0.000 1.146 99 D CA -1.188 52.691 54.000 -0.201 0.000 0.877 99 D CB 2.020 42.759 40.800 -0.102 0.000 1.176 99 D HN 0.297 nan 8.370 nan 0.000 0.461 100 P HA -0.182 nan 4.420 nan 0.000 0.221 100 P C 0.986 178.037 177.300 -0.415 0.000 1.145 100 P CA 0.852 63.565 63.100 -0.645 0.000 0.795 100 P CB 0.370 32.042 31.700 -0.047 0.000 0.775 101 E N 1.150 121.202 120.200 -0.246 0.000 2.160 101 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 101 E C 1.772 178.277 176.600 -0.159 0.000 0.991 101 E CA 1.361 57.680 56.400 -0.136 0.000 0.810 101 E CB -1.007 28.639 29.700 -0.090 0.000 0.742 101 E HN 0.171 nan 8.360 nan 0.000 0.466 102 N N -0.403 118.141 118.700 -0.260 0.000 2.381 102 N HA -0.109 4.630 4.740 -0.002 0.000 0.182 102 N C 1.166 176.596 175.510 -0.134 0.000 1.025 102 N CA 0.798 53.727 53.050 -0.201 0.000 0.888 102 N CB -0.215 38.154 38.487 -0.196 0.000 0.965 102 N HN 0.236 nan 8.380 nan 0.000 0.438 103 F N 1.491 121.393 119.950 -0.080 0.000 2.186 103 F HA 0.027 4.553 4.527 -0.002 0.000 0.299 103 F C 2.528 178.276 175.800 -0.086 0.000 1.090 103 F CA 0.441 58.378 58.000 -0.104 0.000 1.307 103 F CB -0.651 38.277 39.000 -0.120 0.000 1.019 103 F HN -0.007 nan 8.300 nan 0.000 0.489 104 R N 0.564 121.119 120.500 0.093 0.000 2.092 104 R HA -0.094 4.245 4.340 -0.002 0.000 0.231 104 R C 2.136 178.434 176.300 -0.003 0.000 1.119 104 R CA 0.999 57.123 56.100 0.040 0.000 0.970 104 R CB -0.332 29.979 30.300 0.018 0.000 0.864 104 R HN 0.285 nan 8.270 nan 0.000 0.440 105 L N 0.506 121.691 121.223 -0.064 0.000 2.017 105 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 105 L C 2.441 179.293 176.870 -0.030 0.000 1.073 105 L CA 0.720 55.483 54.840 -0.128 0.000 0.745 105 L CB -0.495 41.329 42.059 -0.392 0.000 0.894 105 L HN 0.256 nan 8.230 nan 0.000 0.432 106 L N 0.391 121.607 121.223 -0.011 0.000 2.093 106 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 106 L C 2.341 179.190 176.870 -0.035 0.000 1.085 106 L CA 1.915 56.755 54.840 0.000 0.000 0.755 106 L CB -1.035 41.041 42.059 0.027 0.000 0.904 106 L HN 0.130 nan 8.230 nan 0.000 0.435 107 G N -0.763 108.025 108.800 -0.020 0.000 2.440 107 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.218 107 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.218 107 G C 1.426 176.314 174.900 -0.020 0.000 1.154 107 G CA 1.050 46.129 45.100 -0.035 0.000 0.767 107 G HN 0.585 nan 8.290 nan 0.000 0.552 108 N N -0.247 118.459 118.700 0.010 0.000 2.188 108 N HA -0.067 4.672 4.740 -0.002 0.000 0.184 108 N C 2.253 177.768 175.510 0.009 0.000 1.018 108 N CA 0.890 53.959 53.050 0.033 0.000 0.858 108 N CB -0.109 38.414 38.487 0.060 0.000 0.989 108 N HN 0.147 nan 8.380 nan 0.000 0.426 109 M N 0.726 120.325 119.600 -0.002 0.000 2.117 109 M HA -0.071 4.408 4.480 -0.002 0.000 0.262 109 M C 2.023 178.259 176.300 -0.107 0.000 1.065 109 M CA 1.190 56.469 55.300 -0.035 0.000 1.114 109 M CB -0.928 31.660 32.600 -0.019 0.000 1.361 109 M HN 0.194 nan 8.290 nan 0.000 0.408 110 I N -0.594 119.888 120.570 -0.146 0.000 2.179 110 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 110 I C 2.400 178.382 176.117 -0.227 0.000 1.088 110 I CA 0.911 62.070 61.300 -0.234 0.000 1.357 110 I CB -0.497 37.277 38.000 -0.378 0.000 1.051 110 I HN 0.012 nan 8.210 nan 0.000 0.409 111 V N 1.163 121.004 119.914 -0.122 0.000 2.332 111 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 111 V C 2.309 178.303 176.094 -0.165 0.000 1.055 111 V CA 1.903 64.175 62.300 -0.046 0.000 1.038 111 V CB -0.388 31.516 31.823 0.135 0.000 0.651 111 V HN 0.340 nan 8.190 nan 0.000 0.450 112 I N -0.576 119.926 120.570 -0.114 0.000 2.252 112 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 112 I C 2.308 178.302 176.117 -0.205 0.000 1.102 112 I CA 1.141 62.367 61.300 -0.123 0.000 1.385 112 I CB -0.267 37.686 38.000 -0.077 0.000 1.064 112 I HN 0.146 nan 8.210 nan 0.000 0.414 113 V N 0.901 120.677 119.914 -0.230 0.000 2.515 113 V HA -0.244 3.875 4.120 -0.002 0.000 0.250 113 V C 2.341 178.191 176.094 -0.408 0.000 1.058 113 V CA 1.416 63.570 62.300 -0.244 0.000 1.064 113 V CB -0.400 31.251 31.823 -0.287 0.000 0.675 113 V HN 0.369 nan 8.190 nan 0.000 0.461 114 L N 0.311 121.193 121.223 -0.569 0.000 2.046 114 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 114 L C 2.618 178.932 176.870 -0.927 0.000 1.077 114 L CA 1.808 56.179 54.840 -0.782 0.000 0.747 114 L CB -1.059 40.384 42.059 -1.025 0.000 0.896 114 L HN 0.475 nan 8.230 nan 0.000 0.432 115 G N -1.809 106.344 108.800 -1.078 0.000 2.418 115 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 115 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 115 G C 1.451 176.276 174.900 -0.126 0.000 1.158 115 G CA 0.714 45.449 45.100 -0.607 0.000 0.771 115 G HN 0.456 nan 8.290 nan 0.000 0.545 116 H N -0.417 118.546 119.070 -0.178 0.000 2.352 116 H HA -0.096 4.455 4.556 -0.008 0.000 0.299 116 H C 2.302 177.665 175.328 0.059 0.000 1.097 116 H CA 1.506 57.539 56.048 -0.025 0.000 1.311 116 H CB 0.005 29.782 29.762 0.024 0.000 1.377 116 H HN 0.552 nan 8.280 nan 0.000 0.504 117 H N -0.576 118.394 119.070 -0.167 0.000 2.415 117 H HA -0.008 4.546 4.556 -0.002 0.000 0.297 117 H C 2.191 177.433 175.328 -0.143 0.000 1.048 117 H CA 0.623 56.549 56.048 -0.203 0.000 1.365 117 H CB 0.516 30.160 29.762 -0.197 0.000 1.421 117 H HN 0.298 nan 8.280 nan 0.000 0.533 118 L N -0.147 121.081 121.223 0.008 0.000 2.477 118 L HA 0.128 4.467 4.340 -0.002 0.000 0.220 118 L C 1.678 178.595 176.870 0.078 0.000 1.106 118 L CA 0.301 55.170 54.840 0.049 0.000 0.851 118 L CB -0.035 42.088 42.059 0.106 0.000 0.994 118 L HN 0.364 nan 8.230 nan 0.000 0.462 119 G N 2.195 111.035 108.800 0.067 0.000 2.634 119 G HA2 -0.493 3.466 3.960 -0.002 0.000 0.309 119 G HA3 -0.493 3.466 3.960 -0.002 0.000 0.309 119 G C 0.840 175.817 174.900 0.128 0.000 1.265 119 G CA 0.975 46.124 45.100 0.083 0.000 0.998 119 G HN 0.450 nan 8.290 nan 0.000 0.551 120 K N 0.336 120.792 120.400 0.093 0.000 2.218 120 K HA -0.020 4.299 4.320 -0.002 0.000 0.205 120 K C 1.694 178.363 176.600 0.115 0.000 1.046 120 K CA 2.467 58.810 56.287 0.093 0.000 0.933 120 K CB -0.408 32.130 32.500 0.062 0.000 0.728 120 K HN 0.393 nan 8.250 nan 0.000 0.454 121 D N -0.015 120.464 120.400 0.133 0.000 2.219 121 D HA -0.103 4.536 4.640 -0.002 0.000 0.205 121 D C -0.182 176.256 176.300 0.229 0.000 0.970 121 D CA 0.673 54.766 54.000 0.155 0.000 0.851 121 D CB -0.207 40.683 40.800 0.150 0.000 0.943 121 D HN 0.242 nan 8.370 nan 0.000 0.488 122 F N 2.291 122.289 119.950 0.079 0.000 2.659 122 F HA 0.104 4.631 4.527 -0.001 0.000 0.360 122 F C 0.697 176.550 175.800 0.089 0.000 1.218 122 F CA -0.625 57.432 58.000 0.096 0.000 1.317 122 F CB -0.875 38.165 39.000 0.066 0.000 1.697 122 F HN -0.264 nan 8.300 nan 0.000 0.637 123 T N 0.925 115.469 114.554 -0.018 0.000 2.795 123 T HA 0.106 4.455 4.350 -0.002 0.000 0.314 123 T C -1.470 173.139 174.700 -0.152 0.000 1.069 123 T CA -1.260 60.812 62.100 -0.047 0.000 1.071 123 T CB 0.783 69.642 68.868 -0.015 0.000 0.988 123 T HN 0.146 nan 8.240 nan 0.000 0.543 124 P HA -0.067 nan 4.420 nan 0.000 0.217 124 P C 1.570 178.809 177.300 -0.102 0.000 1.148 124 P CA 1.525 64.576 63.100 -0.081 0.000 0.828 124 P CB -0.278 31.406 31.700 -0.027 0.000 0.783 125 A N -0.322 122.448 122.820 -0.082 0.000 1.929 125 A HA 0.020 4.339 4.320 -0.002 0.000 0.216 125 A C 2.283 179.809 177.584 -0.096 0.000 1.176 125 A CA 1.651 53.647 52.037 -0.067 0.000 0.628 125 A CB -1.458 17.518 19.000 -0.039 0.000 0.816 125 A HN 0.177 nan 8.150 nan 0.000 0.444 126 A N -0.576 122.162 122.820 -0.137 0.000 1.933 126 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 126 A C 2.197 179.659 177.584 -0.204 0.000 1.175 126 A CA 1.773 53.736 52.037 -0.123 0.000 0.628 126 A CB -0.571 18.377 19.000 -0.087 0.000 0.814 126 A HN 0.659 nan 8.150 nan 0.000 0.444 127 Q N -0.462 119.020 119.800 -0.529 0.000 2.084 127 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 127 Q C 2.188 178.164 176.000 -0.040 0.000 0.978 127 Q CA 1.547 57.073 55.803 -0.462 0.000 0.844 127 Q CB -0.357 28.135 28.738 -0.411 0.000 0.898 127 Q HN 0.590 nan 8.270 nan 0.000 0.426 128 A N 0.954 123.740 122.820 -0.056 0.000 1.908 128 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 128 A C 2.295 179.889 177.584 0.016 0.000 1.181 128 A CA 1.901 53.937 52.037 -0.002 0.000 0.627 128 A CB -1.070 17.918 19.000 -0.019 0.000 0.818 128 A HN 0.582 nan 8.150 nan 0.000 0.445 129 A N -1.135 121.674 122.820 -0.019 0.000 1.858 129 A HA -0.030 4.289 4.320 -0.002 0.000 0.216 129 A C 1.956 179.513 177.584 -0.044 0.000 1.190 129 A CA 1.627 53.622 52.037 -0.071 0.000 0.617 129 A CB -0.864 18.037 19.000 -0.164 0.000 0.827 129 A HN 0.456 nan 8.150 nan 0.000 0.443 130 F N -0.091 119.898 119.950 0.065 0.000 2.202 130 F HA -0.192 4.336 4.527 0.001 0.000 0.301 130 F C 2.569 178.454 175.800 0.141 0.000 1.082 130 F CA 1.792 59.884 58.000 0.154 0.000 1.313 130 F CB -0.392 38.788 39.000 0.299 0.000 1.024 130 F HN 0.314 nan 8.300 nan 0.000 0.495 131 Q N 1.025 120.988 119.800 0.272 0.000 2.084 131 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 131 Q C 1.946 178.022 176.000 0.127 0.000 0.978 131 Q CA 1.827 57.740 55.803 0.183 0.000 0.844 131 Q CB -0.269 28.543 28.738 0.124 0.000 0.898 131 Q HN 0.300 nan 8.270 nan 0.000 0.426 132 K N -0.872 119.579 120.400 0.086 0.000 2.097 132 K HA -0.083 4.235 4.320 -0.002 0.000 0.206 132 K C 2.029 178.658 176.600 0.048 0.000 1.049 132 K CA 1.343 57.661 56.287 0.053 0.000 0.933 132 K CB -0.104 32.411 32.500 0.026 0.000 0.717 132 K HN 0.069 nan 8.250 nan 0.000 0.442 133 V N 0.919 120.867 119.914 0.057 0.000 2.237 133 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 133 V C 2.254 178.419 176.094 0.119 0.000 1.046 133 V CA 1.584 63.910 62.300 0.042 0.000 1.007 133 V CB -0.374 31.471 31.823 0.036 0.000 0.638 133 V HN 0.083 nan 8.190 nan 0.000 0.445 134 V N 0.200 120.255 119.914 0.235 0.000 2.407 134 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 134 V C 2.650 178.799 176.094 0.091 0.000 1.055 134 V CA 1.988 64.419 62.300 0.218 0.000 1.049 134 V CB -0.993 30.944 31.823 0.190 0.000 0.662 134 V HN 0.570 nan 8.190 nan 0.000 0.455 135 A N 0.237 123.102 122.820 0.076 0.000 1.930 135 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 135 A C 2.414 180.005 177.584 0.013 0.000 1.175 135 A CA 1.752 53.816 52.037 0.046 0.000 0.627 135 A CB -1.088 17.944 19.000 0.052 0.000 0.815 135 A HN 0.515 nan 8.150 nan 0.000 0.443 136 G N -0.442 108.360 108.800 0.003 0.000 2.418 136 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.217 136 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.217 136 G C 1.512 176.341 174.900 -0.117 0.000 1.158 136 G CA 1.264 46.343 45.100 -0.033 0.000 0.771 136 G HN 0.303 nan 8.290 nan 0.000 0.545 137 V N 1.623 121.434 119.914 -0.172 0.000 2.295 137 V HA -0.144 3.975 4.120 -0.002 0.000 0.246 137 V C 3.346 179.180 176.094 -0.434 0.000 1.049 137 V CA 2.058 64.081 62.300 -0.462 0.000 1.024 137 V CB -0.943 30.670 31.823 -0.350 0.000 0.648 137 V HN 0.479 nan 8.190 nan 0.000 0.447 138 A N 0.040 122.739 122.820 -0.202 0.000 1.908 138 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 138 A C 2.420 179.965 177.584 -0.065 0.000 1.181 138 A CA 2.316 54.288 52.037 -0.107 0.000 0.627 138 A CB -0.841 18.184 19.000 0.042 0.000 0.818 138 A HN 0.589 nan 8.150 nan 0.000 0.445 139 A N -0.314 122.485 122.820 -0.036 0.000 1.898 139 A HA 0.199 4.518 4.320 -0.002 0.000 0.216 139 A C 2.497 180.091 177.584 0.018 0.000 1.181 139 A CA 1.983 54.034 52.037 0.023 0.000 0.620 139 A CB -0.980 18.043 19.000 0.038 0.000 0.819 139 A HN 1.076 nan 8.150 nan 0.000 0.442 140 A N -0.307 122.468 122.820 -0.075 0.000 1.933 140 A HA -0.039 4.280 4.320 -0.002 0.000 0.218 140 A C 2.113 179.660 177.584 -0.062 0.000 1.175 140 A CA 1.498 53.505 52.037 -0.049 0.000 0.628 140 A CB -0.551 18.395 19.000 -0.090 0.000 0.814 140 A HN 0.470 nan 8.150 nan 0.000 0.444 141 L N -1.240 119.818 121.223 -0.275 0.000 2.217 141 L HA -0.073 4.266 4.340 -0.002 0.000 0.211 141 L C 2.765 179.548 176.870 -0.146 0.000 1.107 141 L CA 0.800 55.388 54.840 -0.420 0.000 0.783 141 L CB -0.231 41.123 42.059 -1.176 0.000 0.919 141 L HN 0.433 nan 8.230 nan 0.000 0.442 142 A N -2.154 120.705 122.820 0.065 0.000 2.147 142 A HA -0.074 4.245 4.320 -0.002 0.000 0.211 142 A C 1.069 178.764 177.584 0.184 0.000 1.160 142 A CA -0.094 52.092 52.037 0.248 0.000 0.781 142 A CB -0.458 18.695 19.000 0.256 0.000 0.842 142 A HN 0.328 nan 8.150 nan 0.000 0.475 143 H N 2.269 121.382 119.070 0.071 0.000 3.107 143 H HA 0.066 4.621 4.556 -0.002 0.000 0.301 143 H C -0.523 174.864 175.328 0.098 0.000 0.981 143 H CA 0.359 56.454 56.048 0.079 0.000 1.443 143 H CB 0.486 30.293 29.762 0.074 0.000 1.479 143 H HN -0.030 nan 8.280 nan 0.000 0.564 144 K N 5.785 126.148 120.400 -0.062 0.000 2.412 144 K HA -0.017 4.302 4.320 -0.002 0.000 0.281 144 K C 0.247 177.016 176.600 0.281 0.000 1.027 144 K CA -0.035 56.299 56.287 0.078 0.000 0.989 144 K CB 0.282 32.782 32.500 0.001 0.000 0.935 144 K HN 0.712 nan 8.250 nan 0.000 0.475 145 Y N -0.461 119.880 120.300 0.067 0.000 2.896 145 Y HA -0.407 4.142 4.550 -0.002 0.000 0.466 145 Y C 0.936 176.846 175.900 0.016 0.000 1.200 145 Y CA 1.420 59.504 58.100 -0.027 0.000 2.507 145 Y CB -0.845 37.567 38.460 -0.080 0.000 1.231 145 Y HN 0.804 nan 8.280 nan 0.000 0.631 146 H N 0.000 119.315 119.070 0.409 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.132 56.048 0.140 0.000 1.023 146 H CB 0.000 29.837 29.762 0.125 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496