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 1ydz_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.125 176.094 0.051 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.838 31.823 0.024 0.000 1.184 2 H N 1.034 120.078 119.070 -0.043 0.000 2.351 2 H HA 0.639 5.193 4.556 -0.003 0.000 0.232 2 H C -1.335 173.965 175.328 -0.047 0.000 1.452 2 H CA -0.319 55.706 56.048 -0.039 0.000 1.236 2 H CB 0.711 30.455 29.762 -0.029 0.000 1.579 2 H HN 0.277 nan 8.280 nan 0.000 0.535 3 L N 3.225 124.299 121.223 -0.250 0.000 2.262 3 L HA 0.123 4.462 4.340 -0.003 0.000 0.288 3 L C 0.908 177.606 176.870 -0.287 0.000 1.035 3 L CA -0.294 54.387 54.840 -0.264 0.000 0.820 3 L CB 1.484 43.435 42.059 -0.179 0.000 1.204 3 L HN 0.443 nan 8.230 nan 0.000 0.424 4 T N 1.872 116.231 114.554 -0.324 0.000 2.860 4 T HA 0.220 4.568 4.350 -0.003 0.000 0.299 4 T C -1.497 173.113 174.700 -0.149 0.000 1.045 4 T CA -1.255 60.711 62.100 -0.224 0.000 1.071 4 T CB 0.937 69.693 68.868 -0.187 0.000 0.985 4 T HN 0.453 nan 8.240 nan 0.000 0.537 5 P HA -0.171 nan 4.420 nan 0.000 0.216 5 P C 1.342 178.594 177.300 -0.080 0.000 1.150 5 P CA 1.368 64.416 63.100 -0.086 0.000 0.837 5 P CB 0.027 31.689 31.700 -0.063 0.000 0.786 6 E N 0.650 120.806 120.200 -0.074 0.000 2.274 6 E HA -0.159 4.190 4.350 -0.003 0.000 0.194 6 E C 1.683 178.238 176.600 -0.076 0.000 0.996 6 E CA 0.947 57.309 56.400 -0.063 0.000 0.840 6 E CB -0.690 28.980 29.700 -0.050 0.000 0.772 6 E HN 0.402 nan 8.360 nan 0.000 0.491 7 E N 1.068 121.207 120.200 -0.102 0.000 2.122 7 E HA -0.057 4.292 4.350 -0.003 0.000 0.190 7 E C 2.003 178.520 176.600 -0.138 0.000 0.977 7 E CA 0.582 56.911 56.400 -0.120 0.000 0.820 7 E CB 0.070 29.683 29.700 -0.145 0.000 0.770 7 E HN 0.078 nan 8.360 nan 0.000 0.462 8 K N 0.757 121.077 120.400 -0.134 0.000 2.097 8 K HA -0.148 4.171 4.320 -0.003 0.000 0.206 8 K C 2.311 178.846 176.600 -0.108 0.000 1.049 8 K CA 1.585 57.790 56.287 -0.137 0.000 0.933 8 K CB -0.045 32.383 32.500 -0.121 0.000 0.717 8 K HN 0.051 nan 8.250 nan 0.000 0.442 9 S N -0.347 115.306 115.700 -0.078 0.000 2.395 9 S HA 0.007 4.476 4.470 -0.003 0.000 0.225 9 S C 2.146 176.730 174.600 -0.028 0.000 1.027 9 S CA 0.707 58.879 58.200 -0.046 0.000 0.965 9 S CB -0.151 63.029 63.200 -0.035 0.000 0.812 9 S HN 0.305 nan 8.310 nan 0.000 0.482 10 A N 1.356 124.153 122.820 -0.039 0.000 1.933 10 A HA 0.077 4.396 4.320 -0.003 0.000 0.218 10 A C 2.385 179.984 177.584 0.024 0.000 1.175 10 A CA 1.623 53.653 52.037 -0.012 0.000 0.628 10 A CB -1.158 17.824 19.000 -0.029 0.000 0.814 10 A HN 0.461 nan 8.150 nan 0.000 0.444 11 V N -0.413 119.466 119.914 -0.058 0.000 2.237 11 V HA -0.247 3.872 4.120 -0.003 0.000 0.245 11 V C 2.805 178.941 176.094 0.070 0.000 1.046 11 V CA 2.626 64.834 62.300 -0.154 0.000 1.007 11 V CB -1.138 30.434 31.823 -0.419 0.000 0.638 11 V HN 0.614 nan 8.190 nan 0.000 0.445 12 T N 0.197 114.766 114.554 0.025 0.000 2.720 12 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 12 T C 1.996 176.792 174.700 0.159 0.000 1.037 12 T CA 1.613 63.772 62.100 0.098 0.000 1.144 12 T CB -0.525 68.351 68.868 0.013 0.000 0.864 12 T HN 0.580 nan 8.240 nan 0.000 0.444 13 A N 1.416 124.297 122.820 0.102 0.000 1.849 13 A HA -0.122 4.197 4.320 -0.003 0.000 0.217 13 A C 2.290 179.934 177.584 0.100 0.000 1.202 13 A CA 1.865 53.952 52.037 0.083 0.000 0.629 13 A CB -1.170 17.860 19.000 0.050 0.000 0.834 13 A HN 0.421 nan 8.150 nan 0.000 0.447 14 L N -1.398 119.885 121.223 0.099 0.000 2.012 14 L HA -0.185 4.154 4.340 -0.003 0.000 0.210 14 L C 2.397 179.294 176.870 0.045 0.000 1.073 14 L CA 1.960 56.777 54.840 -0.038 0.000 0.748 14 L CB -0.389 41.622 42.059 -0.080 0.000 0.891 14 L HN 0.705 nan 8.230 nan 0.000 0.431 15 W N 0.217 121.567 121.300 0.084 0.000 2.424 15 W HA -0.169 4.489 4.660 -0.003 0.000 0.264 15 W C 1.845 178.430 176.519 0.109 0.000 1.229 15 W CA 1.107 58.539 57.345 0.145 0.000 1.208 15 W CB -0.254 29.327 29.460 0.201 0.000 1.127 15 W HN 0.403 nan 8.180 nan 0.000 0.588 16 G N 0.543 109.426 108.800 0.138 0.000 2.408 16 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.217 16 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.217 16 G C 1.536 176.446 174.900 0.016 0.000 1.150 16 G CA 0.616 45.756 45.100 0.067 0.000 0.776 16 G HN 0.210 nan 8.290 nan 0.000 0.542 17 K N 0.007 120.442 120.400 0.058 0.000 2.366 17 K HA 0.128 4.447 4.320 -0.003 0.000 0.198 17 K C 0.493 177.185 176.600 0.153 0.000 1.044 17 K CA -0.156 56.228 56.287 0.161 0.000 0.973 17 K CB 0.249 32.979 32.500 0.383 0.000 0.767 17 K HN 0.157 nan 8.250 nan 0.000 0.475 18 V N 3.038 122.935 119.914 -0.029 0.000 2.715 18 V HA -0.027 4.091 4.120 -0.003 0.000 0.299 18 V C 0.370 176.302 176.094 -0.271 0.000 1.054 18 V CA -0.422 61.741 62.300 -0.228 0.000 1.077 18 V CB 0.956 32.337 31.823 -0.738 0.000 0.972 18 V HN 0.237 nan 8.190 nan 0.000 0.484 19 N N 4.111 122.685 118.700 -0.211 0.000 2.801 19 N HA 0.076 4.815 4.740 -0.003 0.000 0.235 19 N C 0.783 176.197 175.510 -0.161 0.000 1.069 19 N CA 0.038 53.001 53.050 -0.145 0.000 0.946 19 N CB 1.279 39.714 38.487 -0.087 0.000 1.212 19 N HN 0.543 nan 8.380 nan 0.000 0.509 20 V N 2.018 121.832 119.914 -0.167 0.000 2.380 20 V HA -0.216 3.903 4.120 -0.003 0.000 0.251 20 V C 1.343 177.413 176.094 -0.040 0.000 1.063 20 V CA 1.933 64.177 62.300 -0.094 0.000 1.055 20 V CB -0.240 31.590 31.823 0.012 0.000 0.657 20 V HN 0.399 nan 8.190 nan 0.000 0.455 21 D N 0.718 121.097 120.400 -0.034 0.000 2.108 21 D HA -0.246 4.393 4.640 -0.003 0.000 0.190 21 D C 2.215 178.499 176.300 -0.027 0.000 0.995 21 D CA 2.394 56.383 54.000 -0.018 0.000 0.834 21 D CB -0.397 40.394 40.800 -0.015 0.000 0.967 21 D HN 0.911 nan 8.370 nan 0.000 0.446 22 E N 0.793 120.971 120.200 -0.037 0.000 2.216 22 E HA -0.079 4.270 4.350 -0.003 0.000 0.192 22 E C 2.012 178.584 176.600 -0.047 0.000 0.988 22 E CA 0.560 56.945 56.400 -0.025 0.000 0.834 22 E CB 0.055 29.755 29.700 0.000 0.000 0.772 22 E HN 0.077 nan 8.360 nan 0.000 0.479 23 V N 1.423 121.270 119.914 -0.112 0.000 2.548 23 V HA -0.070 4.048 4.120 -0.003 0.000 0.249 23 V C 2.534 178.563 176.094 -0.108 0.000 1.055 23 V CA 1.565 63.749 62.300 -0.193 0.000 1.065 23 V CB -0.692 30.934 31.823 -0.327 0.000 0.681 23 V HN 0.477 nan 8.190 nan 0.000 0.462 24 G N 0.769 109.533 108.800 -0.059 0.000 2.446 24 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.217 24 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.217 24 G C 1.660 176.544 174.900 -0.027 0.000 1.168 24 G CA 0.986 46.069 45.100 -0.028 0.000 0.771 24 G HN 0.554 nan 8.290 nan 0.000 0.551 25 G N 0.222 109.008 108.800 -0.023 0.000 2.446 25 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.217 25 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.217 25 G C 1.653 176.542 174.900 -0.018 0.000 1.168 25 G CA 1.100 46.190 45.100 -0.017 0.000 0.771 25 G HN 0.441 nan 8.290 nan 0.000 0.551 26 E N 0.382 120.571 120.200 -0.017 0.000 2.152 26 E HA 0.001 4.349 4.350 -0.003 0.000 0.192 26 E C 2.937 179.521 176.600 -0.026 0.000 0.983 26 E CA 0.738 57.133 56.400 -0.008 0.000 0.818 26 E CB -0.090 29.632 29.700 0.037 0.000 0.758 26 E HN 0.376 nan 8.360 nan 0.000 0.467 27 A N 1.147 123.943 122.820 -0.040 0.000 1.855 27 A HA -0.153 4.165 4.320 -0.003 0.000 0.215 27 A C 2.175 179.750 177.584 -0.014 0.000 1.191 27 A CA 0.964 52.977 52.037 -0.039 0.000 0.613 27 A CB -0.620 18.340 19.000 -0.066 0.000 0.829 27 A HN 0.217 nan 8.150 nan 0.000 0.442 28 L N -0.009 121.209 121.223 -0.010 0.000 1.994 28 L HA 0.005 4.344 4.340 -0.003 0.000 0.208 28 L C 2.528 179.386 176.870 -0.019 0.000 1.071 28 L CA 2.298 57.138 54.840 0.000 0.000 0.745 28 L CB -1.104 40.961 42.059 0.010 0.000 0.892 28 L HN 0.349 nan 8.230 nan 0.000 0.431 29 G N -0.885 107.900 108.800 -0.024 0.000 2.553 29 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.218 29 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.218 29 G C 1.810 176.690 174.900 -0.034 0.000 1.195 29 G CA 1.087 46.170 45.100 -0.028 0.000 0.779 29 G HN 0.361 nan 8.290 nan 0.000 0.577 30 R N -0.469 120.009 120.500 -0.036 0.000 2.127 30 R HA 0.001 4.339 4.340 -0.003 0.000 0.238 30 R C 2.587 178.860 176.300 -0.044 0.000 1.134 30 R CA 1.196 57.263 56.100 -0.055 0.000 0.975 30 R CB -0.396 29.870 30.300 -0.057 0.000 0.865 30 R HN 0.428 nan 8.270 nan 0.000 0.447 31 L N 0.831 122.057 121.223 0.003 0.000 1.989 31 L HA -0.180 4.159 4.340 -0.003 0.000 0.211 31 L C 1.842 178.722 176.870 0.017 0.000 1.071 31 L CA 1.716 56.595 54.840 0.065 0.000 0.749 31 L CB -0.304 41.809 42.059 0.091 0.000 0.890 31 L HN 0.157 nan 8.230 nan 0.000 0.431 32 L N -1.165 120.056 121.223 -0.003 0.000 2.187 32 L HA -0.195 4.143 4.340 -0.003 0.000 0.213 32 L C 2.298 179.135 176.870 -0.055 0.000 1.100 32 L CA 0.888 55.722 54.840 -0.009 0.000 0.765 32 L CB -0.672 41.385 42.059 -0.003 0.000 0.904 32 L HN 0.235 nan 8.230 nan 0.000 0.437 33 V N -1.276 118.589 119.914 -0.082 0.000 2.500 33 V HA -0.113 4.005 4.120 -0.003 0.000 0.243 33 V C 2.329 178.304 176.094 -0.198 0.000 1.039 33 V CA 0.861 63.096 62.300 -0.109 0.000 1.053 33 V CB 0.354 32.124 31.823 -0.089 0.000 0.695 33 V HN 0.145 nan 8.190 nan 0.000 0.463 34 V N -1.089 118.648 119.914 -0.296 0.000 2.358 34 V HA -0.150 3.969 4.120 -0.003 0.000 0.246 34 V C 0.882 176.489 176.094 -0.812 0.000 1.047 34 V CA 1.471 63.416 62.300 -0.591 0.000 1.035 34 V CB -0.678 30.703 31.823 -0.737 0.000 0.658 34 V HN 0.633 nan 8.190 nan 0.000 0.452 35 Y N 0.494 120.541 120.300 -0.422 0.000 2.837 35 Y HA 0.410 4.958 4.550 -0.003 0.000 0.356 35 Y C -1.737 173.626 175.900 -0.894 0.000 1.035 35 Y CA -2.645 54.843 58.100 -1.020 0.000 1.165 35 Y CB 0.334 38.087 38.460 -1.179 0.000 1.147 35 Y HN 0.133 nan 8.280 nan 0.000 0.628 36 P HA -0.184 nan 4.420 nan 0.000 0.226 36 P C 0.792 178.103 177.300 0.018 0.000 1.146 36 P CA 1.365 64.403 63.100 -0.103 0.000 0.773 36 P CB -0.105 31.602 31.700 0.011 0.000 0.772 37 W N 0.631 121.996 121.300 0.109 0.000 2.519 37 W HA -0.012 4.646 4.660 -0.003 0.000 0.266 37 W C 1.674 178.235 176.519 0.070 0.000 1.253 37 W CA 1.329 58.709 57.345 0.057 0.000 1.274 37 W CB -2.330 27.155 29.460 0.042 0.000 1.114 37 W HN -0.081 nan 8.180 nan 0.000 0.596 38 T N -1.540 112.968 114.554 -0.075 0.000 3.098 38 T HA -0.136 4.212 4.350 -0.003 0.000 0.266 38 T C 1.480 176.360 174.700 0.300 0.000 1.145 38 T CA 1.326 63.536 62.100 0.182 0.000 1.092 38 T CB -0.467 68.479 68.868 0.131 0.000 0.908 38 T HN 0.441 nan 8.240 nan 0.000 0.526 39 Q N 1.149 121.051 119.800 0.171 0.000 2.226 39 Q HA -0.122 4.217 4.340 -0.003 0.000 0.204 39 Q C 2.622 178.679 176.000 0.096 0.000 0.975 39 Q CA 1.305 57.225 55.803 0.196 0.000 0.866 39 Q CB -0.308 28.495 28.738 0.109 0.000 0.915 39 Q HN 0.762 nan 8.270 nan 0.000 0.440 40 R N 0.119 120.568 120.500 -0.085 0.000 2.154 40 R HA -0.184 4.154 4.340 -0.003 0.000 0.248 40 R C 1.379 177.420 176.300 -0.432 0.000 1.155 40 R CA 1.784 57.707 56.100 -0.296 0.000 0.979 40 R CB -0.702 29.323 30.300 -0.458 0.000 0.869 40 R HN 0.239 nan 8.270 nan 0.000 0.452 41 F N 0.291 120.055 119.950 -0.310 0.000 2.615 41 F HA 0.152 4.679 4.527 -0.000 0.000 0.297 41 F C 0.486 175.746 175.800 -0.900 0.000 1.124 41 F CA 0.180 57.781 58.000 -0.666 0.000 1.451 41 F CB 0.252 38.640 39.000 -1.021 0.000 1.103 41 F HN -0.090 nan 8.300 nan 0.000 0.569 42 F N -0.177 119.665 119.950 -0.181 0.000 2.679 42 F HA 0.248 4.773 4.527 -0.003 0.000 0.354 42 F C 1.301 176.938 175.800 -0.271 0.000 1.423 42 F CA -1.252 56.425 58.000 -0.539 0.000 1.141 42 F CB -0.883 37.374 39.000 -1.239 0.000 1.168 42 F HN 0.021 nan 8.300 nan 0.000 0.530 43 E N -0.331 119.855 120.200 -0.024 0.000 2.347 43 E HA -0.141 4.208 4.350 -0.003 0.000 0.196 43 E C 1.634 178.278 176.600 0.074 0.000 1.008 43 E CA 1.334 57.749 56.400 0.026 0.000 0.852 43 E CB -0.073 29.620 29.700 -0.012 0.000 0.783 43 E HN 0.444 nan 8.360 nan 0.000 0.505 44 S N 0.434 116.185 115.700 0.085 0.000 2.436 44 S HA -0.018 4.450 4.470 -0.003 0.000 0.228 44 S C 1.709 176.512 174.600 0.339 0.000 1.014 44 S CA 0.123 58.422 58.200 0.166 0.000 0.950 44 S CB -0.815 62.478 63.200 0.154 0.000 0.784 44 S HN 0.401 nan 8.310 nan 0.000 0.504 45 F N 2.511 122.520 119.950 0.098 0.000 2.699 45 F HA 0.232 4.757 4.527 -0.003 0.000 0.298 45 F C 2.047 177.874 175.800 0.044 0.000 1.154 45 F CA -0.047 57.995 58.000 0.070 0.000 1.457 45 F CB -0.282 38.758 39.000 0.067 0.000 1.106 45 F HN 0.592 nan 8.300 nan 0.000 0.585 46 G N 0.792 109.723 108.800 0.219 0.000 2.488 46 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.237 46 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.237 46 G C -0.807 174.158 174.900 0.109 0.000 1.209 46 G CA -0.289 44.886 45.100 0.125 0.000 0.929 46 G HN 0.192 nan 8.290 nan 0.000 0.578 47 D N 1.317 121.761 120.400 0.074 0.000 2.412 47 D HA 0.392 5.030 4.640 -0.003 0.000 0.257 47 D C 1.333 177.670 176.300 0.063 0.000 1.217 47 D CA 0.509 54.543 54.000 0.056 0.000 0.897 47 D CB -0.052 40.769 40.800 0.034 0.000 1.132 47 D HN 0.503 nan 8.370 nan 0.000 0.493 48 L N 2.700 123.960 121.223 0.061 0.000 3.410 48 L HA 0.050 4.388 4.340 -0.003 0.000 0.309 48 L C 1.875 178.767 176.870 0.037 0.000 1.254 48 L CA -0.119 54.755 54.840 0.057 0.000 1.048 48 L CB 0.097 42.206 42.059 0.082 0.000 1.442 48 L HN 0.326 nan 8.230 nan 0.000 0.615 49 S N -0.865 114.854 115.700 0.031 0.000 2.419 49 S HA -0.090 4.379 4.470 -0.003 0.000 0.233 49 S C 1.098 175.707 174.600 0.014 0.000 1.016 49 S CA 1.212 59.426 58.200 0.023 0.000 0.974 49 S CB -0.419 62.793 63.200 0.020 0.000 0.786 49 S HN 0.539 nan 8.310 nan 0.000 0.492 50 T N -1.836 112.724 114.554 0.010 0.000 2.901 50 T HA 0.570 4.918 4.350 -0.003 0.000 0.293 50 T C -2.753 171.944 174.700 -0.006 0.000 1.084 50 T CA -1.902 60.199 62.100 0.000 0.000 1.008 50 T CB 1.668 70.535 68.868 -0.001 0.000 1.170 50 T HN -0.198 nan 8.240 nan 0.000 0.509 51 P HA -0.047 nan 4.420 nan 0.000 0.215 51 P C 0.892 178.180 177.300 -0.020 0.000 1.153 51 P CA 1.157 64.243 63.100 -0.024 0.000 0.853 51 P CB 0.088 31.769 31.700 -0.032 0.000 0.788 52 D N -0.660 119.730 120.400 -0.016 0.000 2.194 52 D HA -0.050 4.588 4.640 -0.003 0.000 0.204 52 D C 1.976 178.270 176.300 -0.009 0.000 0.964 52 D CA 1.116 55.108 54.000 -0.014 0.000 0.846 52 D CB -0.546 40.246 40.800 -0.014 0.000 0.962 52 D HN 0.084 nan 8.370 nan 0.000 0.490 53 A N 1.374 124.192 122.820 -0.003 0.000 1.873 53 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 53 A C 2.572 180.160 177.584 0.006 0.000 1.193 53 A CA 1.487 53.527 52.037 0.005 0.000 0.629 53 A CB -0.859 18.148 19.000 0.012 0.000 0.826 53 A HN 0.128 nan 8.150 nan 0.000 0.447 54 V N -0.282 119.635 119.914 0.005 0.000 2.221 54 V HA -0.261 3.857 4.120 -0.003 0.000 0.242 54 V C 2.635 178.724 176.094 -0.009 0.000 1.041 54 V CA 2.008 64.311 62.300 0.006 0.000 0.995 54 V CB -0.732 31.092 31.823 0.001 0.000 0.635 54 V HN 0.500 nan 8.190 nan 0.000 0.448 55 M N 0.873 120.463 119.600 -0.017 0.000 2.103 55 M HA -0.193 4.286 4.480 -0.003 0.000 0.255 55 M C 2.175 178.462 176.300 -0.021 0.000 1.074 55 M CA 2.353 57.640 55.300 -0.021 0.000 1.090 55 M CB -2.051 30.535 32.600 -0.024 0.000 1.325 55 M HN 0.465 nan 8.290 nan 0.000 0.403 56 G N -0.453 108.335 108.800 -0.020 0.000 2.464 56 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.217 56 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.217 56 G C 0.839 175.721 174.900 -0.030 0.000 1.138 56 G CA -0.128 44.958 45.100 -0.023 0.000 0.793 56 G HN 0.469 nan 8.290 nan 0.000 0.539 57 N N 1.725 120.407 118.700 -0.029 0.000 2.315 57 N HA -0.018 4.720 4.740 -0.003 0.000 0.270 57 N C -0.929 174.532 175.510 -0.083 0.000 1.329 57 N CA -0.852 52.170 53.050 -0.047 0.000 0.860 57 N CB 1.657 40.128 38.487 -0.026 0.000 1.095 57 N HN 0.075 nan 8.380 nan 0.000 0.487 58 P HA -0.152 nan 4.420 nan 0.000 0.218 58 P C 0.731 177.929 177.300 -0.170 0.000 1.148 58 P CA 1.457 64.496 63.100 -0.100 0.000 0.822 58 P CB 0.405 32.059 31.700 -0.077 0.000 0.784 59 K N -0.298 119.938 120.400 -0.273 0.000 2.025 59 K HA -0.050 4.268 4.320 -0.003 0.000 0.207 59 K C 2.233 178.448 176.600 -0.642 0.000 1.049 59 K CA 1.011 56.955 56.287 -0.572 0.000 0.933 59 K CB -0.854 31.112 32.500 -0.890 0.000 0.714 59 K HN -0.059 nan 8.250 nan 0.000 0.438 60 V N 2.061 121.742 119.914 -0.388 0.000 2.287 60 V HA -0.294 3.824 4.120 -0.003 0.000 0.248 60 V C 2.160 178.215 176.094 -0.064 0.000 1.053 60 V CA 1.758 63.987 62.300 -0.118 0.000 1.027 60 V CB -0.342 31.463 31.823 -0.031 0.000 0.646 60 V HN 0.306 nan 8.190 nan 0.000 0.447 61 K N -0.330 120.017 120.400 -0.088 0.000 2.063 61 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 61 K C 2.198 178.779 176.600 -0.032 0.000 1.048 61 K CA 1.649 57.906 56.287 -0.051 0.000 0.928 61 K CB -0.349 32.120 32.500 -0.052 0.000 0.713 61 K HN 0.507 nan 8.250 nan 0.000 0.442 62 A N 0.153 122.944 122.820 -0.049 0.000 1.970 62 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 62 A C 1.837 179.454 177.584 0.056 0.000 1.170 62 A CA 1.310 53.342 52.037 -0.010 0.000 0.645 62 A CB -0.528 18.453 19.000 -0.031 0.000 0.816 62 A HN 0.324 nan 8.150 nan 0.000 0.447 63 H N -0.128 118.932 119.070 -0.017 0.000 2.389 63 H HA 0.019 4.574 4.556 -0.002 0.000 0.299 63 H C 2.163 177.548 175.328 0.095 0.000 1.081 63 H CA 1.616 57.724 56.048 0.100 0.000 1.345 63 H CB -0.476 29.436 29.762 0.249 0.000 1.393 63 H HN 0.337 nan 8.280 nan 0.000 0.520 64 G N 0.716 109.552 108.800 0.060 0.000 2.442 64 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.219 64 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.219 64 G C 1.563 176.455 174.900 -0.013 0.000 1.141 64 G CA 1.209 46.312 45.100 0.004 0.000 0.763 64 G HN 0.630 nan 8.290 nan 0.000 0.554 65 K N 0.317 120.717 120.400 0.000 0.000 2.228 65 K HA 0.159 4.478 4.320 -0.003 0.000 0.202 65 K C 2.207 178.824 176.600 0.028 0.000 1.051 65 K CA 1.123 57.421 56.287 0.018 0.000 0.960 65 K CB -0.131 32.380 32.500 0.018 0.000 0.743 65 K HN 0.274 nan 8.250 nan 0.000 0.458 66 K N 1.537 121.933 120.400 -0.006 0.000 2.025 66 K HA -0.104 4.214 4.320 -0.003 0.000 0.207 66 K C 2.001 178.603 176.600 0.004 0.000 1.049 66 K CA 1.326 57.611 56.287 -0.003 0.000 0.933 66 K CB -0.097 32.379 32.500 -0.040 0.000 0.714 66 K HN 0.039 nan 8.250 nan 0.000 0.438 67 V N 2.036 121.902 119.914 -0.081 0.000 2.252 67 V HA -0.300 3.819 4.120 -0.003 0.000 0.249 67 V C 2.395 178.570 176.094 0.135 0.000 1.056 67 V CA 1.705 64.002 62.300 -0.005 0.000 1.022 67 V CB -0.421 31.370 31.823 -0.054 0.000 0.641 67 V HN 0.446 nan 8.190 nan 0.000 0.445 68 L N 0.143 121.438 121.223 0.121 0.000 2.201 68 L HA -0.081 4.257 4.340 -0.003 0.000 0.212 68 L C 2.357 179.435 176.870 0.346 0.000 1.105 68 L CA 1.970 56.939 54.840 0.215 0.000 0.775 68 L CB -1.113 41.026 42.059 0.133 0.000 0.913 68 L HN 0.508 nan 8.230 nan 0.000 0.440 69 G N -1.168 107.778 108.800 0.243 0.000 2.396 69 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.214 69 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.214 69 G C 1.724 176.761 174.900 0.228 0.000 1.166 69 G CA 0.626 45.861 45.100 0.225 0.000 0.793 69 G HN 0.479 nan 8.290 nan 0.000 0.533 70 A N 0.507 123.466 122.820 0.231 0.000 1.908 70 A HA 0.007 4.326 4.320 -0.003 0.000 0.218 70 A C 2.160 179.944 177.584 0.335 0.000 1.181 70 A CA 1.565 53.750 52.037 0.248 0.000 0.627 70 A CB -0.603 18.572 19.000 0.290 0.000 0.818 70 A HN 0.352 nan 8.150 nan 0.000 0.445 71 F N 0.704 120.795 119.950 0.235 0.000 2.075 71 F HA -0.149 4.376 4.527 -0.003 0.000 0.297 71 F C 2.778 178.646 175.800 0.113 0.000 1.113 71 F CA 2.004 60.127 58.000 0.204 0.000 1.218 71 F CB -0.344 38.735 39.000 0.131 0.000 0.984 71 F HN 0.196 nan 8.300 nan 0.000 0.472 72 S N 0.007 115.944 115.700 0.396 0.000 2.383 72 S HA -0.220 4.248 4.470 -0.003 0.000 0.229 72 S C 1.533 176.187 174.600 0.091 0.000 1.030 72 S CA 1.615 60.002 58.200 0.311 0.000 1.002 72 S CB -0.464 63.068 63.200 0.554 0.000 0.829 72 S HN 0.427 nan 8.310 nan 0.000 0.467 73 D N 0.684 121.140 120.400 0.094 0.000 2.178 73 D HA -0.009 4.629 4.640 -0.003 0.000 0.202 73 D C 2.019 178.294 176.300 -0.041 0.000 0.974 73 D CA 1.034 55.053 54.000 0.031 0.000 0.841 73 D CB -0.720 40.099 40.800 0.031 0.000 0.953 73 D HN 0.473 nan 8.370 nan 0.000 0.478 74 G N 0.245 108.963 108.800 -0.136 0.000 2.484 74 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.218 74 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.218 74 G C 1.548 176.309 174.900 -0.230 0.000 1.130 74 G CA -0.048 44.920 45.100 -0.220 0.000 0.784 74 G HN 0.246 nan 8.290 nan 0.000 0.543 75 L N 0.403 121.442 121.223 -0.307 0.000 2.291 75 L HA 0.078 4.416 4.340 -0.003 0.000 0.214 75 L C 2.899 179.600 176.870 -0.282 0.000 1.120 75 L CA 0.949 55.570 54.840 -0.365 0.000 0.799 75 L CB -0.182 41.574 42.059 -0.505 0.000 0.925 75 L HN 0.346 nan 8.230 nan 0.000 0.446 76 A N -1.669 120.980 122.820 -0.286 0.000 2.251 76 A HA -0.027 4.291 4.320 -0.003 0.000 0.209 76 A C 0.375 177.451 177.584 -0.847 0.000 1.187 76 A CA 0.305 52.063 52.037 -0.465 0.000 0.823 76 A CB -0.484 18.271 19.000 -0.407 0.000 0.846 76 A HN 0.550 nan 8.150 nan 0.000 0.486 77 H N -1.864 117.111 119.070 -0.158 0.000 2.924 77 H HA 0.252 4.806 4.556 -0.003 0.000 0.229 77 H C 0.496 175.733 175.328 -0.151 0.000 1.345 77 H CA -0.513 55.445 56.048 -0.151 0.000 1.044 77 H CB 0.273 29.928 29.762 -0.179 0.000 2.221 77 H HN 0.175 nan 8.280 nan 0.000 0.574 78 L N 0.545 121.701 121.223 -0.112 0.000 2.551 78 L HA -0.131 4.207 4.340 -0.003 0.000 0.230 78 L C 1.145 177.970 176.870 -0.076 0.000 1.163 78 L CA 1.540 56.312 54.840 -0.114 0.000 0.826 78 L CB -0.051 41.913 42.059 -0.158 0.000 0.943 78 L HN 0.428 nan 8.230 nan 0.000 0.452 79 D N -1.666 118.703 120.400 -0.051 0.000 2.327 79 D HA 0.009 4.647 4.640 -0.003 0.000 0.205 79 D C 0.520 176.799 176.300 -0.035 0.000 0.989 79 D CA 0.417 54.393 54.000 -0.040 0.000 0.873 79 D CB 0.191 40.971 40.800 -0.034 0.000 0.955 79 D HN 0.170 nan 8.370 nan 0.000 0.515 80 N N 0.404 119.086 118.700 -0.030 0.000 2.711 80 N HA 0.140 4.878 4.740 -0.003 0.000 0.263 80 N C 0.485 175.945 175.510 -0.084 0.000 1.667 80 N CA -0.060 52.954 53.050 -0.060 0.000 0.785 80 N CB 0.133 38.580 38.487 -0.067 0.000 1.231 80 N HN -0.076 nan 8.380 nan 0.000 0.503 81 L N 0.844 122.035 121.223 -0.053 0.000 2.007 81 L HA -0.091 4.247 4.340 -0.003 0.000 0.205 81 L C 2.031 178.909 176.870 0.013 0.000 1.073 81 L CA 1.018 55.869 54.840 0.018 0.000 0.744 81 L CB -0.238 41.858 42.059 0.061 0.000 0.898 81 L HN 0.431 nan 8.230 nan 0.000 0.435 82 K N 0.148 120.479 120.400 -0.115 0.000 2.077 82 K HA -0.214 4.104 4.320 -0.003 0.000 0.213 82 K C 1.995 178.380 176.600 -0.358 0.000 1.051 82 K CA 1.760 57.814 56.287 -0.387 0.000 0.929 82 K CB -0.923 31.250 32.500 -0.545 0.000 0.715 82 K HN 0.415 nan 8.250 nan 0.000 0.451 83 G N 0.843 109.520 108.800 -0.205 0.000 2.402 83 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.216 83 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.216 83 G C 1.530 176.351 174.900 -0.131 0.000 1.162 83 G CA 1.181 46.210 45.100 -0.118 0.000 0.777 83 G HN 0.255 nan 8.290 nan 0.000 0.539 84 T N 0.714 115.126 114.554 -0.236 0.000 2.746 84 T HA -0.061 4.287 4.350 -0.003 0.000 0.267 84 T C 1.757 176.168 174.700 -0.482 0.000 1.039 84 T CA 0.931 62.763 62.100 -0.447 0.000 1.142 84 T CB -0.294 68.186 68.868 -0.646 0.000 0.866 84 T HN 0.307 nan 8.240 nan 0.000 0.444 85 F N 0.615 120.534 119.950 -0.053 0.000 2.765 85 F HA 0.412 4.938 4.527 -0.002 0.000 0.302 85 F C 2.151 178.009 175.800 0.096 0.000 1.111 85 F CA -0.277 57.719 58.000 -0.007 0.000 1.359 85 F CB -0.286 38.682 39.000 -0.053 0.000 1.097 85 F HN 0.083 nan 8.300 nan 0.000 0.577 86 A N 0.793 123.780 122.820 0.277 0.000 1.869 86 A HA -0.311 4.007 4.320 -0.003 0.000 0.218 86 A C 2.350 180.023 177.584 0.150 0.000 1.203 86 A CA 2.871 55.114 52.037 0.343 0.000 0.638 86 A CB -1.398 17.742 19.000 0.233 0.000 0.831 86 A HN 0.401 nan 8.150 nan 0.000 0.450 87 T N -2.397 112.213 114.554 0.094 0.000 2.951 87 T HA -0.001 4.347 4.350 -0.003 0.000 0.268 87 T C 1.636 176.389 174.700 0.089 0.000 1.073 87 T CA 1.272 63.409 62.100 0.061 0.000 1.134 87 T CB -0.223 68.665 68.868 0.033 0.000 0.884 87 T HN 0.135 nan 8.240 nan 0.000 0.479 88 L N 1.611 122.921 121.223 0.146 0.000 2.179 88 L HA 0.230 4.569 4.340 -0.003 0.000 0.208 88 L C 2.764 179.783 176.870 0.248 0.000 1.096 88 L CA 1.224 56.194 54.840 0.216 0.000 0.779 88 L CB -0.920 41.301 42.059 0.270 0.000 0.922 88 L HN 0.388 nan 8.230 nan 0.000 0.443 89 S N -0.829 114.976 115.700 0.176 0.000 2.368 89 S HA -0.190 4.278 4.470 -0.003 0.000 0.224 89 S C 1.827 176.447 174.600 0.034 0.000 1.029 89 S CA 1.481 59.767 58.200 0.144 0.000 0.988 89 S CB -0.172 63.112 63.200 0.140 0.000 0.838 89 S HN 0.590 nan 8.310 nan 0.000 0.462 90 E N 0.377 120.571 120.200 -0.010 0.000 2.072 90 E HA -0.074 4.275 4.350 -0.003 0.000 0.190 90 E C 2.088 178.647 176.600 -0.069 0.000 0.982 90 E CA 1.144 57.501 56.400 -0.071 0.000 0.803 90 E CB -0.306 29.368 29.700 -0.043 0.000 0.755 90 E HN 0.468 nan 8.360 nan 0.000 0.453 91 L N 0.751 121.973 121.223 -0.001 0.000 2.012 91 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 91 L C 1.969 178.786 176.870 -0.088 0.000 1.073 91 L CA 2.042 56.861 54.840 -0.034 0.000 0.748 91 L CB -0.479 41.585 42.059 0.009 0.000 0.891 91 L HN 0.085 nan 8.230 nan 0.000 0.431 92 H N -1.985 117.071 119.070 -0.023 0.000 2.421 92 H HA -0.171 4.383 4.556 -0.003 0.000 0.298 92 H C 2.360 177.623 175.328 -0.109 0.000 1.087 92 H CA 1.904 57.991 56.048 0.064 0.000 1.330 92 H CB -0.325 29.674 29.762 0.395 0.000 1.388 92 H HN 0.599 nan 8.280 nan 0.000 0.526 93 C N 0.105 119.191 119.300 -0.356 0.000 2.602 93 C HA -0.054 4.404 4.460 -0.003 0.000 0.282 93 C C 2.225 177.029 174.990 -0.310 0.000 1.313 93 C CA 0.747 59.367 59.018 -0.663 0.000 1.699 93 C CB -0.413 26.549 27.740 -1.297 0.000 2.124 93 C HN 0.523 nan 8.230 nan 0.000 0.509 94 D N 0.687 120.948 120.400 -0.233 0.000 2.144 94 D HA -0.060 4.578 4.640 -0.003 0.000 0.200 94 D C 2.089 178.232 176.300 -0.261 0.000 0.978 94 D CA 1.347 55.270 54.000 -0.128 0.000 0.833 94 D CB -0.190 40.592 40.800 -0.031 0.000 0.961 94 D HN 0.443 nan 8.370 nan 0.000 0.470 95 K N -0.392 119.810 120.400 -0.330 0.000 2.225 95 K HA 0.272 4.590 4.320 -0.003 0.000 0.204 95 K C 2.007 178.278 176.600 -0.549 0.000 1.047 95 K CA 0.254 56.316 56.287 -0.374 0.000 0.970 95 K CB -0.160 32.224 32.500 -0.194 0.000 0.939 95 K HN 0.046 nan 8.250 nan 0.000 0.472 96 L N 0.580 121.549 121.223 -0.424 0.000 2.509 96 L HA 0.137 4.476 4.340 -0.003 0.000 0.222 96 L C -0.388 176.415 176.870 -0.112 0.000 1.123 96 L CA 0.010 54.688 54.840 -0.269 0.000 0.856 96 L CB -0.680 41.210 42.059 -0.281 0.000 0.985 96 L HN 0.390 nan 8.230 nan 0.000 0.456 97 H N -0.548 118.555 119.070 0.055 0.000 2.604 97 H HA -0.111 4.443 4.556 -0.003 0.000 0.321 97 H C -0.145 175.317 175.328 0.224 0.000 1.132 97 H CA 0.116 56.236 56.048 0.119 0.000 1.129 97 H CB -2.005 27.810 29.762 0.089 0.000 1.526 97 H HN 0.115 nan 8.280 nan 0.000 0.415 98 V N 1.895 121.936 119.914 0.212 0.000 2.389 98 V HA -0.004 4.114 4.120 -0.003 0.000 0.264 98 V C 1.072 177.168 176.094 0.005 0.000 1.049 98 V CA -0.383 61.885 62.300 -0.052 0.000 0.932 98 V CB 1.387 33.029 31.823 -0.302 0.000 1.011 98 V HN 0.367 nan 8.190 nan 0.000 0.475 99 D N 7.883 128.306 120.400 0.039 0.000 2.533 99 D HA 0.031 4.670 4.640 -0.003 0.000 0.236 99 D C -1.543 174.498 176.300 -0.432 0.000 1.137 99 D CA -1.516 52.430 54.000 -0.090 0.000 0.867 99 D CB 1.701 42.502 40.800 0.003 0.000 1.170 99 D HN 0.237 nan 8.370 nan 0.000 0.474 100 P HA -0.111 nan 4.420 nan 0.000 0.228 100 P C 0.866 177.919 177.300 -0.411 0.000 1.151 100 P CA 0.755 63.473 63.100 -0.637 0.000 0.770 100 P CB 0.267 31.657 31.700 -0.516 0.000 0.786 101 E N 0.552 120.579 120.200 -0.288 0.000 2.150 101 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 101 E C 1.563 178.058 176.600 -0.175 0.000 0.985 101 E CA 1.514 57.822 56.400 -0.154 0.000 0.814 101 E CB -1.135 28.516 29.700 -0.081 0.000 0.752 101 E HN 0.216 nan 8.360 nan 0.000 0.466 102 N N -0.923 117.598 118.700 -0.297 0.000 2.192 102 N HA -0.175 4.563 4.740 -0.003 0.000 0.188 102 N C 1.155 176.534 175.510 -0.218 0.000 1.013 102 N CA 1.479 54.360 53.050 -0.282 0.000 0.863 102 N CB -0.244 38.002 38.487 -0.401 0.000 0.990 102 N HN 0.175 nan 8.380 nan 0.000 0.430 103 F N 0.869 120.764 119.950 -0.092 0.000 2.234 103 F HA -0.010 4.516 4.527 -0.002 0.000 0.299 103 F C 2.361 178.116 175.800 -0.075 0.000 1.087 103 F CA 0.699 58.639 58.000 -0.102 0.000 1.340 103 F CB -0.522 38.389 39.000 -0.148 0.000 1.031 103 F HN 0.121 nan 8.300 nan 0.000 0.500 104 R N 0.758 121.293 120.500 0.059 0.000 2.240 104 R HA 0.019 4.358 4.340 -0.003 0.000 0.203 104 R C 1.699 177.987 176.300 -0.021 0.000 1.011 104 R CA 0.747 56.865 56.100 0.030 0.000 1.007 104 R CB -0.719 29.594 30.300 0.022 0.000 0.911 104 R HN 0.325 nan 8.270 nan 0.000 0.468 105 L N 0.818 121.990 121.223 -0.087 0.000 2.027 105 L HA -0.133 4.206 4.340 -0.003 0.000 0.206 105 L C 2.466 179.296 176.870 -0.067 0.000 1.074 105 L CA 0.675 55.392 54.840 -0.205 0.000 0.745 105 L CB -0.441 41.371 42.059 -0.412 0.000 0.898 105 L HN 0.197 nan 8.230 nan 0.000 0.433 106 L N 0.333 121.555 121.223 -0.002 0.000 2.046 106 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 106 L C 2.326 179.209 176.870 0.021 0.000 1.077 106 L CA 2.121 56.982 54.840 0.035 0.000 0.747 106 L CB -1.131 40.972 42.059 0.074 0.000 0.896 106 L HN 0.144 nan 8.230 nan 0.000 0.432 107 G N -0.677 108.148 108.800 0.041 0.000 2.446 107 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.217 107 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.217 107 G C 1.467 176.406 174.900 0.064 0.000 1.168 107 G CA 0.947 46.083 45.100 0.060 0.000 0.771 107 G HN 0.459 nan 8.290 nan 0.000 0.551 108 N N 0.104 118.840 118.700 0.061 0.000 2.171 108 N HA -0.059 4.679 4.740 -0.003 0.000 0.184 108 N C 2.315 177.875 175.510 0.083 0.000 1.021 108 N CA 0.808 53.908 53.050 0.082 0.000 0.854 108 N CB -0.682 37.852 38.487 0.079 0.000 0.994 108 N HN 0.136 nan 8.380 nan 0.000 0.426 109 V N 1.473 121.439 119.914 0.086 0.000 2.324 109 V HA -0.218 3.901 4.120 -0.003 0.000 0.250 109 V C 2.363 178.464 176.094 0.011 0.000 1.060 109 V CA 1.255 63.601 62.300 0.077 0.000 1.042 109 V CB -0.449 31.438 31.823 0.107 0.000 0.650 109 V HN 0.210 nan 8.190 nan 0.000 0.450 110 L N -0.339 120.876 121.223 -0.013 0.000 1.989 110 L HA -0.152 4.186 4.340 -0.003 0.000 0.211 110 L C 2.362 179.197 176.870 -0.059 0.000 1.071 110 L CA 2.048 56.850 54.840 -0.063 0.000 0.749 110 L CB -0.507 41.477 42.059 -0.125 0.000 0.890 110 L HN 0.154 nan 8.230 nan 0.000 0.431 111 V N -1.084 118.838 119.914 0.013 0.000 2.469 111 V HA -0.375 3.743 4.120 -0.003 0.000 0.251 111 V C 2.582 178.632 176.094 -0.074 0.000 1.064 111 V CA 1.814 64.142 62.300 0.046 0.000 1.066 111 V CB -0.866 31.079 31.823 0.203 0.000 0.667 111 V HN 0.672 nan 8.190 nan 0.000 0.461 112 C N -0.915 118.367 119.300 -0.029 0.000 2.453 112 C HA -0.090 4.369 4.460 -0.003 0.000 0.277 112 C C 2.716 177.662 174.990 -0.073 0.000 1.262 112 C CA 0.803 59.799 59.018 -0.035 0.000 1.718 112 C CB -0.775 26.960 27.740 -0.007 0.000 2.031 112 C HN 0.438 nan 8.230 nan 0.000 0.480 113 V N 1.158 121.024 119.914 -0.080 0.000 2.332 113 V HA -0.236 3.883 4.120 -0.003 0.000 0.248 113 V C 2.334 178.346 176.094 -0.137 0.000 1.055 113 V CA 1.850 64.119 62.300 -0.052 0.000 1.038 113 V CB -0.683 31.069 31.823 -0.118 0.000 0.651 113 V HN 0.551 nan 8.190 nan 0.000 0.450 114 L N -0.016 121.016 121.223 -0.319 0.000 2.017 114 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 114 L C 2.777 179.280 176.870 -0.611 0.000 1.073 114 L CA 1.645 56.207 54.840 -0.464 0.000 0.745 114 L CB -0.868 40.739 42.059 -0.754 0.000 0.894 114 L HN 0.360 nan 8.230 nan 0.000 0.432 115 A N -0.994 121.328 122.820 -0.831 0.000 1.892 115 A HA -0.312 4.007 4.320 -0.003 0.000 0.218 115 A C 2.262 179.822 177.584 -0.041 0.000 1.188 115 A CA 1.954 53.753 52.037 -0.397 0.000 0.631 115 A CB -1.097 17.848 19.000 -0.091 0.000 0.822 115 A HN 0.523 nan 8.150 nan 0.000 0.447 116 H N -1.485 117.528 119.070 -0.094 0.000 2.319 116 H HA -0.176 4.378 4.556 -0.002 0.000 0.299 116 H C 2.042 177.340 175.328 -0.049 0.000 1.092 116 H CA 2.078 58.110 56.048 -0.028 0.000 1.302 116 H CB -0.119 29.653 29.762 0.016 0.000 1.373 116 H HN 0.735 nan 8.280 nan 0.000 0.497 117 H N -1.569 117.328 119.070 -0.287 0.000 2.436 117 H HA -0.063 4.491 4.556 -0.003 0.000 0.294 117 H C 1.567 176.527 175.328 -0.614 0.000 1.048 117 H CA 0.805 56.546 56.048 -0.512 0.000 1.353 117 H CB 0.146 29.518 29.762 -0.650 0.000 1.414 117 H HN 0.333 nan 8.280 nan 0.000 0.536 118 F N 0.456 120.393 119.950 -0.021 0.000 2.746 118 F HA 0.160 4.685 4.527 -0.003 0.000 0.297 118 F C 1.946 177.776 175.800 0.049 0.000 1.113 118 F CA 0.354 58.368 58.000 0.024 0.000 1.367 118 F CB 0.213 39.264 39.000 0.086 0.000 1.111 118 F HN 0.192 nan 8.300 nan 0.000 0.590 119 G N 2.126 111.005 108.800 0.131 0.000 2.627 119 G HA2 -0.477 3.481 3.960 -0.003 0.000 0.312 119 G HA3 -0.477 3.481 3.960 -0.003 0.000 0.312 119 G C 1.525 176.542 174.900 0.194 0.000 1.299 119 G CA 0.829 45.994 45.100 0.110 0.000 0.989 119 G HN 0.326 nan 8.290 nan 0.000 0.547 120 K N 1.153 121.633 120.400 0.134 0.000 2.189 120 K HA -0.201 4.118 4.320 -0.003 0.000 0.207 120 K C 2.034 178.726 176.600 0.154 0.000 1.046 120 K CA 2.614 58.975 56.287 0.124 0.000 0.928 120 K CB -0.602 31.946 32.500 0.081 0.000 0.720 120 K HN 0.756 nan 8.250 nan 0.000 0.458 121 E N -0.380 119.940 120.200 0.200 0.000 2.265 121 E HA -0.105 4.244 4.350 -0.003 0.000 0.196 121 E C -0.202 176.534 176.600 0.227 0.000 0.996 121 E CA 0.263 56.791 56.400 0.212 0.000 0.832 121 E CB -0.074 29.802 29.700 0.292 0.000 0.756 121 E HN 0.294 nan 8.360 nan 0.000 0.491 122 F N 2.306 122.323 119.950 0.111 0.000 2.541 122 F HA 0.068 4.594 4.527 -0.003 0.000 0.351 122 F C 0.153 175.993 175.800 0.068 0.000 1.209 122 F CA -0.406 57.640 58.000 0.077 0.000 1.277 122 F CB -0.162 38.907 39.000 0.115 0.000 1.632 122 F HN -0.235 nan 8.300 nan 0.000 0.619 123 T N 2.274 116.773 114.554 -0.092 0.000 2.899 123 T HA 0.213 4.562 4.350 -0.003 0.000 0.295 123 T C -1.624 172.975 174.700 -0.168 0.000 1.033 123 T CA -1.572 60.479 62.100 -0.081 0.000 1.084 123 T CB 1.271 70.114 68.868 -0.043 0.000 0.979 123 T HN 0.173 nan 8.240 nan 0.000 0.532 124 P HA -0.140 nan 4.420 nan 0.000 0.217 124 P C -1.235 176.008 177.300 -0.096 0.000 1.162 124 P CA 1.701 64.760 63.100 -0.068 0.000 0.901 124 P CB -1.072 30.617 31.700 -0.018 0.000 0.793 125 P HA -0.068 nan 4.420 nan 0.000 0.219 125 P C 1.604 178.838 177.300 -0.109 0.000 1.150 125 P CA 1.158 64.213 63.100 -0.074 0.000 0.814 125 P CB -0.393 31.275 31.700 -0.054 0.000 0.787 126 V N 0.350 120.158 119.914 -0.177 0.000 2.548 126 V HA -0.188 3.930 4.120 -0.003 0.000 0.249 126 V C 2.958 178.864 176.094 -0.312 0.000 1.055 126 V CA 1.608 63.779 62.300 -0.215 0.000 1.065 126 V CB -1.114 30.548 31.823 -0.269 0.000 0.681 126 V HN 0.155 nan 8.190 nan 0.000 0.462 127 Q N 0.054 119.560 119.800 -0.490 0.000 2.050 127 Q HA -0.212 4.127 4.340 -0.003 0.000 0.202 127 Q C 2.324 178.295 176.000 -0.048 0.000 0.980 127 Q CA 1.954 57.525 55.803 -0.387 0.000 0.840 127 Q CB -0.263 28.350 28.738 -0.207 0.000 0.898 127 Q HN 0.606 nan 8.270 nan 0.000 0.424 128 A N 1.011 123.795 122.820 -0.060 0.000 1.884 128 A HA -0.249 4.070 4.320 -0.003 0.000 0.219 128 A C 2.281 179.862 177.584 -0.004 0.000 1.197 128 A CA 2.295 54.324 52.037 -0.014 0.000 0.637 128 A CB -1.133 17.851 19.000 -0.027 0.000 0.827 128 A HN 0.587 nan 8.150 nan 0.000 0.450 129 A N -2.081 120.718 122.820 -0.034 0.000 1.872 129 A HA -0.010 4.309 4.320 -0.003 0.000 0.214 129 A C 2.113 179.651 177.584 -0.076 0.000 1.187 129 A CA 1.461 53.453 52.037 -0.075 0.000 0.614 129 A CB -0.811 18.115 19.000 -0.123 0.000 0.826 129 A HN 0.568 nan 8.150 nan 0.000 0.442 130 Y N 0.425 120.720 120.300 -0.008 0.000 2.165 130 Y HA -0.266 4.282 4.550 -0.003 0.000 0.286 130 Y C 2.881 178.835 175.900 0.091 0.000 1.155 130 Y CA 1.946 60.097 58.100 0.085 0.000 1.164 130 Y CB -0.107 38.491 38.460 0.230 0.000 0.978 130 Y HN 0.314 nan 8.280 nan 0.000 0.513 131 Q N 0.391 120.313 119.800 0.203 0.000 2.133 131 Q HA -0.267 4.071 4.340 -0.003 0.000 0.208 131 Q C 2.146 178.198 176.000 0.086 0.000 0.991 131 Q CA 1.770 57.659 55.803 0.143 0.000 0.867 131 Q CB -0.402 28.400 28.738 0.107 0.000 0.911 131 Q HN 0.469 nan 8.270 nan 0.000 0.417 132 K N -0.228 120.194 120.400 0.036 0.000 2.097 132 K HA -0.080 4.238 4.320 -0.003 0.000 0.205 132 K C 2.174 178.764 176.600 -0.016 0.000 1.050 132 K CA 0.757 57.046 56.287 0.004 0.000 0.938 132 K CB 0.021 32.503 32.500 -0.030 0.000 0.718 132 K HN -0.034 nan 8.250 nan 0.000 0.442 133 V N 0.681 120.574 119.914 -0.035 0.000 2.237 133 V HA -0.240 3.878 4.120 -0.003 0.000 0.245 133 V C 2.218 178.324 176.094 0.020 0.000 1.046 133 V CA 2.040 64.298 62.300 -0.071 0.000 1.007 133 V CB -0.332 31.387 31.823 -0.174 0.000 0.638 133 V HN 0.325 nan 8.190 nan 0.000 0.445 134 V N -0.581 119.429 119.914 0.159 0.000 2.626 134 V HA -0.094 4.024 4.120 -0.003 0.000 0.252 134 V C 2.359 178.504 176.094 0.086 0.000 1.067 134 V CA 1.870 64.294 62.300 0.208 0.000 1.081 134 V CB -0.989 30.991 31.823 0.262 0.000 0.686 134 V HN 0.393 nan 8.190 nan 0.000 0.468 135 A N 1.496 124.353 122.820 0.061 0.000 1.851 135 A HA 0.013 4.332 4.320 -0.003 0.000 0.216 135 A C 2.473 180.054 177.584 -0.004 0.000 1.195 135 A CA 2.181 54.237 52.037 0.031 0.000 0.622 135 A CB -1.711 17.308 19.000 0.031 0.000 0.831 135 A HN 0.766 nan 8.150 nan 0.000 0.444 136 G N -0.769 108.017 108.800 -0.023 0.000 2.442 136 G HA2 -0.120 3.839 3.960 -0.003 0.000 0.219 136 G HA3 -0.120 3.839 3.960 -0.003 0.000 0.219 136 G C 1.482 176.320 174.900 -0.103 0.000 1.141 136 G CA 1.356 46.424 45.100 -0.052 0.000 0.763 136 G HN 0.350 nan 8.290 nan 0.000 0.554 137 V N 1.354 121.175 119.914 -0.154 0.000 2.358 137 V HA -0.068 4.050 4.120 -0.003 0.000 0.246 137 V C 3.295 179.158 176.094 -0.384 0.000 1.047 137 V CA 1.880 63.964 62.300 -0.360 0.000 1.035 137 V CB -0.822 30.744 31.823 -0.429 0.000 0.658 137 V HN 0.468 nan 8.190 nan 0.000 0.452 138 A N 0.546 123.257 122.820 -0.181 0.000 1.902 138 A HA -0.276 4.042 4.320 -0.003 0.000 0.217 138 A C 2.047 179.580 177.584 -0.086 0.000 1.181 138 A CA 2.344 54.316 52.037 -0.108 0.000 0.623 138 A CB -0.890 18.135 19.000 0.041 0.000 0.818 138 A HN 0.699 nan 8.150 nan 0.000 0.443 139 N N 0.101 118.767 118.700 -0.056 0.000 2.120 139 N HA -0.084 4.654 4.740 -0.003 0.000 0.188 139 N C 2.021 177.530 175.510 -0.003 0.000 1.024 139 N CA 1.000 54.043 53.050 -0.013 0.000 0.852 139 N CB -0.282 38.202 38.487 -0.005 0.000 1.003 139 N HN 0.505 nan 8.380 nan 0.000 0.424 140 A N 1.672 124.450 122.820 -0.070 0.000 1.873 140 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 140 A C 2.145 179.754 177.584 0.042 0.000 1.193 140 A CA 1.178 53.194 52.037 -0.036 0.000 0.629 140 A CB -0.926 18.050 19.000 -0.040 0.000 0.826 140 A HN 0.227 nan 8.150 nan 0.000 0.447 141 L N -1.202 119.876 121.223 -0.242 0.000 2.265 141 L HA -0.155 4.184 4.340 -0.003 0.000 0.215 141 L C 2.698 179.581 176.870 0.022 0.000 1.117 141 L CA 0.924 55.567 54.840 -0.328 0.000 0.782 141 L CB -0.276 41.122 42.059 -1.102 0.000 0.914 141 L HN 0.496 nan 8.230 nan 0.000 0.441 142 A N -1.141 121.736 122.820 0.095 0.000 2.238 142 A HA -0.115 4.203 4.320 -0.003 0.000 0.210 142 A C 1.839 179.597 177.584 0.289 0.000 1.179 142 A CA 0.546 52.688 52.037 0.176 0.000 0.827 142 A CB -0.650 18.358 19.000 0.014 0.000 0.856 142 A HN 0.666 nan 8.150 nan 0.000 0.488 143 H N 0.033 119.195 119.070 0.152 0.000 2.390 143 H HA -0.052 4.503 4.556 -0.003 0.000 0.298 143 H C 1.133 176.566 175.328 0.175 0.000 1.106 143 H CA 1.998 58.127 56.048 0.134 0.000 1.297 143 H CB 0.051 29.865 29.762 0.087 0.000 1.375 143 H HN 0.211 nan 8.280 nan 0.000 0.509 144 K N 0.326 120.587 120.400 -0.232 0.000 2.387 144 K HA 0.038 4.357 4.320 -0.003 0.000 0.198 144 K C -0.637 176.005 176.600 0.069 0.000 1.022 144 K CA -0.220 55.939 56.287 -0.213 0.000 1.128 144 K CB 0.110 32.397 32.500 -0.355 0.000 0.853 144 K HN 0.368 nan 8.250 nan 0.000 0.523 145 Y N 1.603 121.941 120.300 0.063 0.000 2.411 145 Y HA -0.019 4.529 4.550 -0.003 0.000 0.333 145 Y C 1.061 177.044 175.900 0.138 0.000 1.186 145 Y CA 0.307 58.464 58.100 0.095 0.000 1.381 145 Y CB 0.548 39.053 38.460 0.077 0.000 1.273 145 Y HN 0.288 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.146 119.070 0.126 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.098 56.048 0.083 0.000 1.023 146 H CB 0.000 29.780 29.762 0.030 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496