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 1y4v_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHADKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 2 H N 1.497 120.539 119.070 -0.046 0.000 2.499 2 H HA 0.561 5.118 4.556 0.002 0.000 0.262 2 H C -1.451 173.851 175.328 -0.044 0.000 1.363 2 H CA -0.040 55.985 56.048 -0.039 0.000 1.072 2 H CB 0.130 29.875 29.762 -0.029 0.000 1.602 2 H HN 0.308 nan 8.280 nan 0.000 0.526 3 L N 1.559 122.622 121.223 -0.266 0.000 2.309 3 L HA 0.216 4.557 4.340 0.002 0.000 0.282 3 L C 0.600 177.289 176.870 -0.301 0.000 1.036 3 L CA -0.540 54.141 54.840 -0.266 0.000 0.806 3 L CB 1.889 43.843 42.059 -0.174 0.000 1.220 3 L HN 0.220 nan 8.230 nan 0.000 0.429 4 T N 4.139 118.526 114.554 -0.280 0.000 2.907 4 T HA 0.113 4.464 4.350 0.002 0.000 0.298 4 T C -1.639 172.981 174.700 -0.133 0.000 1.017 4 T CA -0.990 60.989 62.100 -0.200 0.000 1.118 4 T CB 1.430 70.202 68.868 -0.160 0.000 0.948 4 T HN 0.406 nan 8.240 nan 0.000 0.531 5 P HA -0.148 nan 4.420 nan 0.000 0.217 5 P C 1.109 178.368 177.300 -0.068 0.000 1.151 5 P CA 1.157 64.212 63.100 -0.076 0.000 0.849 5 P CB 0.227 31.893 31.700 -0.056 0.000 0.787 6 E N -0.451 119.710 120.200 -0.065 0.000 2.106 6 E HA -0.155 4.196 4.350 0.002 0.000 0.192 6 E C 1.947 178.510 176.600 -0.062 0.000 0.984 6 E CA 1.089 57.457 56.400 -0.053 0.000 0.806 6 E CB -0.731 28.941 29.700 -0.046 0.000 0.750 6 E HN 0.437 nan 8.360 nan 0.000 0.458 7 E N 0.707 120.855 120.200 -0.086 0.000 2.107 7 E HA -0.103 4.249 4.350 0.002 0.000 0.191 7 E C 1.847 178.379 176.600 -0.112 0.000 0.982 7 E CA 0.718 57.059 56.400 -0.098 0.000 0.809 7 E CB -0.028 29.599 29.700 -0.122 0.000 0.756 7 E HN 0.190 nan 8.360 nan 0.000 0.459 8 K N 0.843 121.174 120.400 -0.114 0.000 2.026 8 K HA -0.133 4.188 4.320 0.002 0.000 0.208 8 K C 2.504 179.054 176.600 -0.083 0.000 1.048 8 K CA 1.591 57.808 56.287 -0.116 0.000 0.929 8 K CB -0.299 32.138 32.500 -0.104 0.000 0.713 8 K HN 0.056 nan 8.250 nan 0.000 0.439 9 S N 0.946 116.612 115.700 -0.057 0.000 2.423 9 S HA -0.067 4.404 4.470 0.002 0.000 0.231 9 S C 2.221 176.819 174.600 -0.005 0.000 1.014 9 S CA 0.915 59.099 58.200 -0.027 0.000 0.965 9 S CB -0.083 63.103 63.200 -0.023 0.000 0.785 9 S HN 0.298 nan 8.310 nan 0.000 0.495 10 A N 1.364 124.177 122.820 -0.012 0.000 1.897 10 A HA 0.154 4.475 4.320 0.002 0.000 0.215 10 A C 2.395 180.033 177.584 0.091 0.000 1.181 10 A CA 1.422 53.475 52.037 0.028 0.000 0.620 10 A CB -1.092 17.916 19.000 0.013 0.000 0.821 10 A HN 0.453 nan 8.150 nan 0.000 0.443 11 V N -0.559 119.350 119.914 -0.009 0.000 2.233 11 V HA -0.264 3.857 4.120 0.002 0.000 0.247 11 V C 2.717 178.897 176.094 0.143 0.000 1.050 11 V CA 2.606 64.843 62.300 -0.105 0.000 1.010 11 V CB -1.385 30.176 31.823 -0.437 0.000 0.637 11 V HN 0.577 nan 8.190 nan 0.000 0.444 12 T N 0.009 114.595 114.554 0.053 0.000 2.624 12 T HA -0.267 4.084 4.350 0.002 0.000 0.268 12 T C 1.946 176.749 174.700 0.171 0.000 1.041 12 T CA 2.075 64.235 62.100 0.100 0.000 1.159 12 T CB -0.442 68.436 68.868 0.017 0.000 0.863 12 T HN 0.591 nan 8.240 nan 0.000 0.434 13 A N 1.004 123.896 122.820 0.120 0.000 1.969 13 A HA 0.055 4.377 4.320 0.002 0.000 0.218 13 A C 2.245 179.888 177.584 0.098 0.000 1.169 13 A CA 0.977 53.071 52.037 0.096 0.000 0.635 13 A CB -0.563 18.470 19.000 0.056 0.000 0.810 13 A HN 0.462 nan 8.150 nan 0.000 0.445 14 L N -1.403 119.901 121.223 0.135 0.000 2.131 14 L HA -0.053 4.288 4.340 0.002 0.000 0.206 14 L C 2.136 179.043 176.870 0.061 0.000 1.087 14 L CA 1.481 56.306 54.840 -0.025 0.000 0.767 14 L CB -1.042 40.995 42.059 -0.037 0.000 0.917 14 L HN 0.756 nan 8.230 nan 0.000 0.441 15 W N 1.210 122.572 121.300 0.103 0.000 2.342 15 W HA -0.202 4.459 4.660 0.002 0.000 0.297 15 W C 1.911 178.499 176.519 0.116 0.000 1.213 15 W CA 1.466 58.904 57.345 0.155 0.000 1.251 15 W CB -0.262 29.321 29.460 0.206 0.000 1.136 15 W HN 0.350 nan 8.180 nan 0.000 0.526 16 G N 0.529 109.431 108.800 0.171 0.000 2.462 16 G HA2 -0.286 3.675 3.960 0.002 0.000 0.220 16 G HA3 -0.286 3.675 3.960 0.002 0.000 0.220 16 G C 1.469 176.380 174.900 0.018 0.000 1.121 16 G CA 0.743 45.892 45.100 0.083 0.000 0.758 16 G HN 0.255 nan 8.290 nan 0.000 0.559 17 K N -0.226 120.194 120.400 0.034 0.000 2.444 17 K HA 0.212 4.534 4.320 0.002 0.000 0.193 17 K C 0.021 176.694 176.600 0.121 0.000 1.024 17 K CA -0.290 56.067 56.287 0.117 0.000 1.077 17 K CB 0.790 33.453 32.500 0.272 0.000 0.833 17 K HN 0.143 nan 8.250 nan 0.000 0.517 18 V N 2.512 122.364 119.914 -0.102 0.000 2.546 18 V HA 0.047 4.168 4.120 0.002 0.000 0.284 18 V C 0.161 176.088 176.094 -0.279 0.000 1.050 18 V CA -0.914 61.226 62.300 -0.268 0.000 0.981 18 V CB 1.239 32.572 31.823 -0.818 0.000 0.990 18 V HN 0.212 nan 8.190 nan 0.000 0.474 19 N N 4.138 122.709 118.700 -0.215 0.000 2.521 19 N HA 0.132 4.873 4.740 0.002 0.000 0.236 19 N C 0.697 176.099 175.510 -0.181 0.000 1.067 19 N CA -0.053 52.904 53.050 -0.155 0.000 0.939 19 N CB 1.588 40.013 38.487 -0.102 0.000 1.201 19 N HN 0.397 nan 8.380 nan 0.000 0.511 20 V N 3.087 122.906 119.914 -0.158 0.000 2.490 20 V HA -0.221 3.900 4.120 0.002 0.000 0.250 20 V C 1.278 177.341 176.094 -0.050 0.000 1.061 20 V CA 1.605 63.849 62.300 -0.093 0.000 1.064 20 V CB -0.360 31.470 31.823 0.011 0.000 0.670 20 V HN 0.553 nan 8.190 nan 0.000 0.461 21 D N 0.025 120.399 120.400 -0.044 0.000 2.084 21 D HA -0.155 4.486 4.640 0.002 0.000 0.194 21 D C 2.274 178.554 176.300 -0.033 0.000 0.990 21 D CA 1.516 55.500 54.000 -0.026 0.000 0.826 21 D CB -0.158 40.630 40.800 -0.020 0.000 0.971 21 D HN 0.526 nan 8.370 nan 0.000 0.453 22 E N 0.021 120.193 120.200 -0.046 0.000 2.046 22 E HA -0.070 4.281 4.350 0.002 0.000 0.190 22 E C 2.271 178.838 176.600 -0.056 0.000 0.982 22 E CA 0.538 56.920 56.400 -0.029 0.000 0.800 22 E CB 0.089 29.786 29.700 -0.005 0.000 0.756 22 E HN 0.075 nan 8.360 nan 0.000 0.449 23 V N 1.045 120.871 119.914 -0.146 0.000 2.427 23 V HA -0.164 3.957 4.120 0.002 0.000 0.248 23 V C 2.328 178.349 176.094 -0.120 0.000 1.051 23 V CA 1.887 64.051 62.300 -0.227 0.000 1.048 23 V CB -0.893 30.713 31.823 -0.362 0.000 0.666 23 V HN 0.378 nan 8.190 nan 0.000 0.456 24 G N 0.270 109.026 108.800 -0.074 0.000 2.421 24 G HA2 -0.144 3.817 3.960 0.002 0.000 0.216 24 G HA3 -0.144 3.817 3.960 0.002 0.000 0.216 24 G C 1.633 176.512 174.900 -0.036 0.000 1.171 24 G CA 0.928 46.003 45.100 -0.042 0.000 0.775 24 G HN 0.566 nan 8.290 nan 0.000 0.543 25 G N 0.067 108.852 108.800 -0.026 0.000 2.402 25 G HA2 -0.123 3.838 3.960 0.002 0.000 0.216 25 G HA3 -0.123 3.838 3.960 0.002 0.000 0.216 25 G C 1.579 176.471 174.900 -0.013 0.000 1.162 25 G CA 1.068 46.160 45.100 -0.013 0.000 0.777 25 G HN 0.485 nan 8.290 nan 0.000 0.539 26 E N 0.250 120.444 120.200 -0.010 0.000 2.072 26 E HA -0.041 4.310 4.350 0.002 0.000 0.191 26 E C 2.910 179.501 176.600 -0.015 0.000 0.985 26 E CA 0.748 57.151 56.400 0.005 0.000 0.801 26 E CB -0.119 29.617 29.700 0.061 0.000 0.750 26 E HN 0.349 nan 8.360 nan 0.000 0.452 27 A N 1.071 123.869 122.820 -0.036 0.000 1.858 27 A HA -0.191 4.130 4.320 0.002 0.000 0.216 27 A C 2.133 179.701 177.584 -0.027 0.000 1.190 27 A CA 1.190 53.202 52.037 -0.041 0.000 0.617 27 A CB -0.715 18.242 19.000 -0.071 0.000 0.827 27 A HN 0.295 nan 8.150 nan 0.000 0.443 28 L N -0.040 121.165 121.223 -0.030 0.000 2.046 28 L HA -0.036 4.305 4.340 0.002 0.000 0.208 28 L C 2.474 179.322 176.870 -0.037 0.000 1.077 28 L CA 2.194 57.017 54.840 -0.030 0.000 0.747 28 L CB -0.852 41.184 42.059 -0.037 0.000 0.896 28 L HN 0.345 nan 8.230 nan 0.000 0.432 29 G N -1.210 107.572 108.800 -0.030 0.000 2.402 29 G HA2 -0.239 3.723 3.960 0.002 0.000 0.216 29 G HA3 -0.239 3.723 3.960 0.002 0.000 0.216 29 G C 1.767 176.646 174.900 -0.035 0.000 1.162 29 G CA 0.633 45.715 45.100 -0.029 0.000 0.777 29 G HN 0.334 nan 8.290 nan 0.000 0.539 30 R N -0.638 119.842 120.500 -0.034 0.000 2.096 30 R HA 0.017 4.358 4.340 0.002 0.000 0.235 30 R C 2.485 178.759 176.300 -0.043 0.000 1.127 30 R CA 0.990 57.060 56.100 -0.050 0.000 0.968 30 R CB -0.459 29.811 30.300 -0.049 0.000 0.861 30 R HN 0.372 nan 8.270 nan 0.000 0.440 31 L N 1.162 122.386 121.223 0.003 0.000 1.989 31 L HA -0.187 4.154 4.340 0.002 0.000 0.211 31 L C 1.927 178.800 176.870 0.005 0.000 1.071 31 L CA 1.754 56.632 54.840 0.062 0.000 0.749 31 L CB -0.331 41.768 42.059 0.066 0.000 0.890 31 L HN 0.153 nan 8.230 nan 0.000 0.431 32 L N -1.648 119.563 121.223 -0.019 0.000 2.275 32 L HA -0.158 4.183 4.340 0.002 0.000 0.215 32 L C 2.227 179.058 176.870 -0.065 0.000 1.119 32 L CA 0.659 55.484 54.840 -0.025 0.000 0.790 32 L CB -0.543 41.508 42.059 -0.013 0.000 0.919 32 L HN 0.211 nan 8.230 nan 0.000 0.443 33 V N -1.270 118.591 119.914 -0.089 0.000 2.426 33 V HA -0.110 4.011 4.120 0.002 0.000 0.242 33 V C 2.286 178.260 176.094 -0.200 0.000 1.036 33 V CA 0.823 63.056 62.300 -0.112 0.000 1.044 33 V CB 0.406 32.175 31.823 -0.089 0.000 0.688 33 V HN 0.114 nan 8.190 nan 0.000 0.462 34 V N -1.199 118.528 119.914 -0.313 0.000 2.379 34 V HA -0.122 4.000 4.120 0.002 0.000 0.245 34 V C 0.849 176.407 176.094 -0.894 0.000 1.044 34 V CA 1.377 63.316 62.300 -0.602 0.000 1.036 34 V CB -0.564 30.811 31.823 -0.746 0.000 0.664 34 V HN 0.609 nan 8.190 nan 0.000 0.453 35 Y N 0.341 120.401 120.300 -0.400 0.000 2.915 35 Y HA 0.391 4.942 4.550 0.002 0.000 0.350 35 Y C -1.600 173.805 175.900 -0.826 0.000 1.061 35 Y CA -3.012 54.509 58.100 -0.966 0.000 1.179 35 Y CB 0.108 37.870 38.460 -1.163 0.000 1.180 35 Y HN 0.165 nan 8.280 nan 0.000 0.605 36 P HA -0.230 nan 4.420 nan 0.000 0.218 36 P C 1.142 178.455 177.300 0.021 0.000 1.146 36 P CA 1.807 64.864 63.100 -0.072 0.000 0.820 36 P CB -0.084 31.649 31.700 0.055 0.000 0.778 37 W N 0.610 121.962 121.300 0.087 0.000 2.525 37 W HA -0.040 4.621 4.660 0.002 0.000 0.259 37 W C 1.570 178.114 176.519 0.041 0.000 1.253 37 W CA 1.300 58.668 57.345 0.038 0.000 1.262 37 W CB -2.390 27.085 29.460 0.025 0.000 1.122 37 W HN -0.049 nan 8.180 nan 0.000 0.607 38 T N -1.464 113.018 114.554 -0.120 0.000 3.072 38 T HA -0.134 4.217 4.350 0.002 0.000 0.266 38 T C 1.426 176.256 174.700 0.217 0.000 1.127 38 T CA 1.272 63.434 62.100 0.103 0.000 1.107 38 T CB -0.489 68.424 68.868 0.075 0.000 0.910 38 T HN 0.470 nan 8.240 nan 0.000 0.513 39 Q N 1.052 120.924 119.800 0.120 0.000 2.436 39 Q HA -0.008 4.333 4.340 0.002 0.000 0.209 39 Q C 2.456 178.448 176.000 -0.014 0.000 0.965 39 Q CA 0.666 56.560 55.803 0.152 0.000 0.910 39 Q CB -0.305 28.487 28.738 0.090 0.000 0.980 39 Q HN 0.748 nan 8.270 nan 0.000 0.491 40 R N 0.099 120.487 120.500 -0.187 0.000 2.200 40 R HA -0.138 4.203 4.340 0.002 0.000 0.234 40 R C 0.821 176.769 176.300 -0.587 0.000 1.127 40 R CA 1.386 57.244 56.100 -0.404 0.000 0.989 40 R CB -0.330 29.634 30.300 -0.559 0.000 0.869 40 R HN 0.233 nan 8.270 nan 0.000 0.459 41 F N -0.382 119.309 119.950 -0.433 0.000 2.749 41 F HA 0.281 4.810 4.527 0.002 0.000 0.300 41 F C 0.319 175.482 175.800 -1.063 0.000 1.103 41 F CA -0.222 57.307 58.000 -0.785 0.000 1.342 41 F CB 0.430 38.796 39.000 -1.058 0.000 1.098 41 F HN -0.140 nan 8.300 nan 0.000 0.586 42 F N 0.030 119.844 119.950 -0.227 0.000 2.739 42 F HA 0.310 4.838 4.527 0.002 0.000 0.345 42 F C 1.189 176.809 175.800 -0.301 0.000 1.373 42 F CA -0.495 57.140 58.000 -0.608 0.000 1.160 42 F CB 0.058 38.483 39.000 -0.958 0.000 1.137 42 F HN -0.149 nan 8.300 nan 0.000 0.524 43 E N 0.133 120.306 120.200 -0.044 0.000 2.158 43 E HA -0.111 4.240 4.350 0.002 0.000 0.191 43 E C 2.167 178.834 176.600 0.110 0.000 0.982 43 E CA 1.244 57.661 56.400 0.028 0.000 0.823 43 E CB -0.078 29.619 29.700 -0.005 0.000 0.766 43 E HN 0.451 nan 8.360 nan 0.000 0.468 44 S N -0.131 115.666 115.700 0.160 0.000 2.555 44 S HA 0.017 4.488 4.470 0.002 0.000 0.230 44 S C 1.816 176.653 174.600 0.395 0.000 0.978 44 S CA 0.207 58.551 58.200 0.241 0.000 0.934 44 S CB -0.665 62.675 63.200 0.234 0.000 0.766 44 S HN 0.197 nan 8.310 nan 0.000 0.533 45 F N 2.173 122.181 119.950 0.096 0.000 2.367 45 F HA 0.296 4.825 4.527 0.002 0.000 0.298 45 F C 2.017 177.848 175.800 0.052 0.000 1.094 45 F CA 0.152 58.199 58.000 0.078 0.000 1.409 45 F CB -0.010 39.045 39.000 0.092 0.000 1.064 45 F HN 0.599 nan 8.300 nan 0.000 0.528 46 G N 0.388 109.332 108.800 0.240 0.000 2.317 46 G HA2 -0.216 3.746 3.960 0.002 0.000 0.196 46 G HA3 -0.216 3.746 3.960 0.002 0.000 0.196 46 G C -1.563 173.403 174.900 0.110 0.000 1.255 46 G CA -0.402 44.780 45.100 0.137 0.000 1.243 46 G HN 0.130 nan 8.290 nan 0.000 0.535 47 D N 1.013 121.462 120.400 0.082 0.000 2.316 47 D HA 0.555 5.197 4.640 0.002 0.000 0.245 47 D C 0.918 177.256 176.300 0.063 0.000 1.171 47 D CA -0.196 53.840 54.000 0.060 0.000 0.856 47 D CB 0.361 41.187 40.800 0.042 0.000 1.090 47 D HN 0.501 nan 8.370 nan 0.000 0.476 48 L N 3.010 124.268 121.223 0.058 0.000 3.288 48 L HA 0.222 4.563 4.340 0.002 0.000 0.293 48 L C 1.359 178.249 176.870 0.032 0.000 1.294 48 L CA -0.310 54.560 54.840 0.050 0.000 1.006 48 L CB 0.433 42.531 42.059 0.065 0.000 1.407 48 L HN 0.256 nan 8.230 nan 0.000 0.592 49 S N -0.318 115.399 115.700 0.028 0.000 2.453 49 S HA -0.014 4.457 4.470 0.002 0.000 0.231 49 S C 1.018 175.625 174.600 0.012 0.000 1.005 49 S CA 1.143 59.355 58.200 0.020 0.000 0.949 49 S CB -0.158 63.054 63.200 0.019 0.000 0.774 49 S HN 0.680 nan 8.310 nan 0.000 0.510 50 T N -2.535 112.025 114.554 0.009 0.000 2.883 50 T HA 0.440 4.791 4.350 0.002 0.000 0.301 50 T C -2.847 171.851 174.700 -0.004 0.000 1.158 50 T CA -1.865 60.235 62.100 0.000 0.000 1.007 50 T CB 1.751 70.619 68.868 0.001 0.000 1.186 50 T HN -0.321 nan 8.240 nan 0.000 0.499 51 P HA -0.136 nan 4.420 nan 0.000 0.215 51 P C 1.157 178.448 177.300 -0.014 0.000 1.163 51 P CA 1.424 64.510 63.100 -0.022 0.000 0.894 51 P CB -0.037 31.645 31.700 -0.031 0.000 0.791 52 D N -0.193 120.200 120.400 -0.011 0.000 2.116 52 D HA -0.187 4.454 4.640 0.002 0.000 0.193 52 D C 1.902 178.202 176.300 -0.000 0.000 0.998 52 D CA 1.789 55.785 54.000 -0.007 0.000 0.836 52 D CB -0.861 39.935 40.800 -0.007 0.000 0.951 52 D HN 0.150 nan 8.370 nan 0.000 0.449 53 A N 0.819 123.642 122.820 0.005 0.000 2.067 53 A HA -0.035 4.287 4.320 0.002 0.000 0.219 53 A C 2.540 180.137 177.584 0.021 0.000 1.158 53 A CA 0.769 52.815 52.037 0.015 0.000 0.661 53 A CB -0.377 18.635 19.000 0.019 0.000 0.801 53 A HN 0.152 nan 8.150 nan 0.000 0.452 54 V N -0.284 119.639 119.914 0.015 0.000 2.331 54 V HA -0.175 3.946 4.120 0.002 0.000 0.242 54 V C 2.553 178.654 176.094 0.012 0.000 1.034 54 V CA 1.663 63.974 62.300 0.019 0.000 1.027 54 V CB -0.564 31.262 31.823 0.005 0.000 0.667 54 V HN 0.473 nan 8.190 nan 0.000 0.457 55 M N 0.722 120.322 119.600 0.000 0.000 2.213 55 M HA -0.057 4.424 4.480 0.002 0.000 0.263 55 M C 2.139 178.439 176.300 0.000 0.000 1.062 55 M CA 1.947 57.244 55.300 -0.004 0.000 1.105 55 M CB -1.695 30.898 32.600 -0.011 0.000 1.385 55 M HN 0.443 nan 8.290 nan 0.000 0.417 56 G N -0.025 108.777 108.800 0.003 0.000 2.603 56 G HA2 -0.107 3.855 3.960 0.002 0.000 0.214 56 G HA3 -0.107 3.855 3.960 0.002 0.000 0.214 56 G C 0.792 175.694 174.900 0.004 0.000 1.140 56 G CA -0.219 44.882 45.100 0.001 0.000 0.800 56 G HN 0.430 nan 8.290 nan 0.000 0.533 57 N N 1.795 120.503 118.700 0.014 0.000 2.417 57 N HA 0.037 4.778 4.740 0.002 0.000 0.272 57 N C -0.999 174.509 175.510 -0.004 0.000 1.304 57 N CA -1.249 51.812 53.050 0.018 0.000 0.906 57 N CB 1.811 40.332 38.487 0.056 0.000 1.135 57 N HN 0.044 nan 8.380 nan 0.000 0.483 58 P HA -0.140 nan 4.420 nan 0.000 0.218 58 P C 0.843 178.084 177.300 -0.098 0.000 1.149 58 P CA 1.263 64.334 63.100 -0.048 0.000 0.817 58 P CB 0.448 32.119 31.700 -0.047 0.000 0.785 59 K N -0.338 119.961 120.400 -0.168 0.000 2.097 59 K HA -0.042 4.280 4.320 0.002 0.000 0.205 59 K C 2.111 178.499 176.600 -0.354 0.000 1.050 59 K CA 0.863 56.890 56.287 -0.433 0.000 0.938 59 K CB -0.438 31.591 32.500 -0.784 0.000 0.718 59 K HN -0.027 nan 8.250 nan 0.000 0.442 60 V N 1.319 121.211 119.914 -0.038 0.000 2.307 60 V HA -0.245 3.876 4.120 0.002 0.000 0.245 60 V C 1.932 178.063 176.094 0.061 0.000 1.045 60 V CA 1.717 64.099 62.300 0.136 0.000 1.024 60 V CB -0.252 31.640 31.823 0.114 0.000 0.651 60 V HN 0.232 nan 8.190 nan 0.000 0.449 61 K N 0.362 120.769 120.400 0.011 0.000 2.057 61 K HA -0.096 4.225 4.320 0.002 0.000 0.207 61 K C 2.155 178.758 176.600 0.006 0.000 1.049 61 K CA 1.588 57.876 56.287 0.002 0.000 0.931 61 K CB -0.510 31.984 32.500 -0.009 0.000 0.714 61 K HN 0.481 nan 8.250 nan 0.000 0.440 62 A N -0.169 122.646 122.820 -0.008 0.000 2.016 62 A HA -0.146 4.175 4.320 0.002 0.000 0.217 62 A C 1.904 179.526 177.584 0.063 0.000 1.162 62 A CA 1.467 53.505 52.037 0.003 0.000 0.662 62 A CB -0.566 18.413 19.000 -0.035 0.000 0.812 62 A HN 0.369 nan 8.150 nan 0.000 0.450 63 H N -0.211 118.857 119.070 -0.004 0.000 2.395 63 H HA 0.051 4.608 4.556 0.002 0.000 0.299 63 H C 2.138 177.514 175.328 0.081 0.000 1.070 63 H CA 1.532 57.635 56.048 0.093 0.000 1.356 63 H CB -0.495 29.416 29.762 0.248 0.000 1.401 63 H HN 0.315 nan 8.280 nan 0.000 0.524 64 G N 0.636 109.442 108.800 0.008 0.000 2.442 64 G HA2 -0.280 3.681 3.960 0.002 0.000 0.219 64 G HA3 -0.280 3.681 3.960 0.002 0.000 0.219 64 G C 1.745 176.619 174.900 -0.043 0.000 1.141 64 G CA 0.676 45.748 45.100 -0.047 0.000 0.763 64 G HN 0.347 nan 8.290 nan 0.000 0.554 65 K N 0.439 120.830 120.400 -0.013 0.000 2.155 65 K HA -0.012 4.309 4.320 0.002 0.000 0.203 65 K C 2.409 179.023 176.600 0.023 0.000 1.052 65 K CA 1.147 57.440 56.287 0.010 0.000 0.948 65 K CB -0.138 32.370 32.500 0.015 0.000 0.728 65 K HN 0.277 nan 8.250 nan 0.000 0.448 66 K N 0.248 120.646 120.400 -0.002 0.000 2.057 66 K HA -0.069 4.252 4.320 0.002 0.000 0.206 66 K C 1.983 178.591 176.600 0.013 0.000 1.050 66 K CA 0.890 57.187 56.287 0.016 0.000 0.935 66 K CB 0.127 32.643 32.500 0.027 0.000 0.715 66 K HN -0.089 nan 8.250 nan 0.000 0.439 67 V N 1.408 121.274 119.914 -0.081 0.000 2.261 67 V HA -0.246 3.875 4.120 0.002 0.000 0.246 67 V C 2.243 178.393 176.094 0.094 0.000 1.047 67 V CA 1.400 63.684 62.300 -0.028 0.000 1.015 67 V CB -0.339 31.396 31.823 -0.147 0.000 0.642 67 V HN 0.394 nan 8.190 nan 0.000 0.446 68 L N 0.344 121.621 121.223 0.090 0.000 2.201 68 L HA -0.077 4.264 4.340 0.002 0.000 0.212 68 L C 2.457 179.527 176.870 0.334 0.000 1.105 68 L CA 1.889 56.856 54.840 0.212 0.000 0.775 68 L CB -1.532 40.609 42.059 0.137 0.000 0.913 68 L HN 0.494 nan 8.230 nan 0.000 0.440 69 G N -0.251 108.678 108.800 0.216 0.000 2.511 69 G HA2 -0.294 3.668 3.960 0.002 0.000 0.216 69 G HA3 -0.294 3.668 3.960 0.002 0.000 0.216 69 G C 1.746 176.784 174.900 0.230 0.000 1.218 69 G CA 0.973 46.196 45.100 0.205 0.000 0.788 69 G HN 0.470 nan 8.290 nan 0.000 0.560 70 A N 0.221 123.168 122.820 0.211 0.000 1.917 70 A HA -0.037 4.284 4.320 0.002 0.000 0.219 70 A C 2.217 179.994 177.584 0.322 0.000 1.182 70 A CA 1.862 54.038 52.037 0.232 0.000 0.633 70 A CB -0.615 18.535 19.000 0.250 0.000 0.819 70 A HN 0.465 nan 8.150 nan 0.000 0.448 71 F N 0.574 120.629 119.950 0.174 0.000 2.051 71 F HA -0.158 4.370 4.527 0.002 0.000 0.296 71 F C 2.714 178.561 175.800 0.078 0.000 1.122 71 F CA 1.977 60.055 58.000 0.130 0.000 1.201 71 F CB -0.590 38.441 39.000 0.053 0.000 0.978 71 F HN 0.213 nan 8.300 nan 0.000 0.472 72 S N 0.134 116.047 115.700 0.354 0.000 2.372 72 S HA -0.260 4.211 4.470 0.002 0.000 0.227 72 S C 1.673 176.317 174.600 0.074 0.000 1.044 72 S CA 2.008 60.376 58.200 0.280 0.000 1.050 72 S CB -0.632 62.921 63.200 0.590 0.000 0.901 72 S HN 0.526 nan 8.310 nan 0.000 0.447 73 D N 0.186 120.638 120.400 0.088 0.000 2.219 73 D HA 0.024 4.665 4.640 0.002 0.000 0.205 73 D C 1.983 178.268 176.300 -0.025 0.000 0.970 73 D CA 1.034 55.059 54.000 0.042 0.000 0.851 73 D CB -0.884 39.929 40.800 0.023 0.000 0.943 73 D HN 0.525 nan 8.370 nan 0.000 0.488 74 G N 0.494 109.221 108.800 -0.122 0.000 2.484 74 G HA2 -0.128 3.834 3.960 0.002 0.000 0.218 74 G HA3 -0.128 3.834 3.960 0.002 0.000 0.218 74 G C 1.527 176.319 174.900 -0.180 0.000 1.130 74 G CA -0.029 44.951 45.100 -0.199 0.000 0.784 74 G HN 0.266 nan 8.290 nan 0.000 0.543 75 L N 0.401 121.455 121.223 -0.282 0.000 2.551 75 L HA 0.137 4.478 4.340 0.002 0.000 0.228 75 L C 2.677 179.438 176.870 -0.182 0.000 1.153 75 L CA 0.504 55.144 54.840 -0.334 0.000 0.851 75 L CB 0.024 41.766 42.059 -0.529 0.000 0.959 75 L HN 0.316 nan 8.230 nan 0.000 0.451 76 A N -1.684 121.087 122.820 -0.082 0.000 2.348 76 A HA 0.073 4.395 4.320 0.002 0.000 0.224 76 A C 0.425 177.744 177.584 -0.441 0.000 1.227 76 A CA 0.062 51.985 52.037 -0.189 0.000 0.885 76 A CB -0.270 18.632 19.000 -0.163 0.000 0.933 76 A HN 0.468 nan 8.150 nan 0.000 0.506 77 H N -1.559 117.408 119.070 -0.171 0.000 2.767 77 H HA 0.277 4.834 4.556 0.002 0.000 0.235 77 H C 0.609 175.844 175.328 -0.155 0.000 1.256 77 H CA -0.595 55.355 56.048 -0.163 0.000 0.957 77 H CB 0.059 29.701 29.762 -0.199 0.000 2.117 77 H HN 0.171 nan 8.280 nan 0.000 0.602 78 L N 0.543 121.720 121.223 -0.077 0.000 2.447 78 L HA -0.092 4.249 4.340 0.002 0.000 0.225 78 L C 0.782 177.608 176.870 -0.074 0.000 1.148 78 L CA 1.611 56.391 54.840 -0.101 0.000 0.808 78 L CB 0.059 42.031 42.059 -0.144 0.000 0.928 78 L HN 0.383 nan 8.230 nan 0.000 0.448 79 D N -1.446 118.918 120.400 -0.061 0.000 2.402 79 D HA 0.107 4.748 4.640 0.002 0.000 0.216 79 D C 0.077 176.356 176.300 -0.036 0.000 1.128 79 D CA 0.195 54.166 54.000 -0.049 0.000 0.833 79 D CB 0.206 40.973 40.800 -0.055 0.000 0.971 79 D HN 0.235 nan 8.370 nan 0.000 0.503 80 N N 0.554 119.236 118.700 -0.029 0.000 2.926 80 N HA 0.038 4.779 4.740 0.002 0.000 0.201 80 N C 0.536 176.020 175.510 -0.043 0.000 1.419 80 N CA -0.006 53.024 53.050 -0.032 0.000 0.838 80 N CB -0.178 38.295 38.487 -0.025 0.000 1.534 80 N HN -0.156 nan 8.380 nan 0.000 0.569 81 L N 0.010 121.221 121.223 -0.021 0.000 2.156 81 L HA 0.018 4.359 4.340 0.002 0.000 0.208 81 L C 2.104 179.021 176.870 0.078 0.000 1.095 81 L CA 0.748 55.617 54.840 0.048 0.000 0.770 81 L CB -0.175 41.954 42.059 0.117 0.000 0.914 81 L HN 0.252 nan 8.230 nan 0.000 0.439 82 K N 0.775 121.174 120.400 -0.002 0.000 2.001 82 K HA -0.156 4.165 4.320 0.002 0.000 0.214 82 K C 2.038 178.635 176.600 -0.005 0.000 1.050 82 K CA 1.775 58.034 56.287 -0.048 0.000 0.934 82 K CB -0.850 31.519 32.500 -0.218 0.000 0.718 82 K HN 0.295 nan 8.250 nan 0.000 0.443 83 G N -1.249 107.521 108.800 -0.051 0.000 2.422 83 G HA2 -0.195 3.766 3.960 0.002 0.000 0.218 83 G HA3 -0.195 3.766 3.960 0.002 0.000 0.218 83 G C 1.380 176.195 174.900 -0.142 0.000 1.140 83 G CA 1.354 46.418 45.100 -0.059 0.000 0.775 83 G HN 0.355 nan 8.290 nan 0.000 0.545 84 T N 0.564 114.958 114.554 -0.267 0.000 2.904 84 T HA 0.014 4.365 4.350 0.002 0.000 0.267 84 T C 1.540 175.859 174.700 -0.635 0.000 1.059 84 T CA 0.604 62.359 62.100 -0.574 0.000 1.137 84 T CB -0.229 68.104 68.868 -0.893 0.000 0.879 84 T HN 0.309 nan 8.240 nan 0.000 0.467 85 F N 0.638 120.532 119.950 -0.094 0.000 2.641 85 F HA 0.520 5.048 4.527 0.002 0.000 0.302 85 F C 2.108 177.907 175.800 -0.002 0.000 1.098 85 F CA -0.578 57.384 58.000 -0.064 0.000 1.318 85 F CB -0.254 38.687 39.000 -0.098 0.000 1.035 85 F HN 0.077 nan 8.300 nan 0.000 0.551 86 A N 0.398 123.293 122.820 0.125 0.000 1.873 86 A HA -0.224 4.097 4.320 0.002 0.000 0.218 86 A C 2.292 179.940 177.584 0.108 0.000 1.193 86 A CA 2.676 54.794 52.037 0.135 0.000 0.629 86 A CB -1.190 17.864 19.000 0.090 0.000 0.826 86 A HN 0.312 nan 8.150 nan 0.000 0.447 87 T N -0.223 114.373 114.554 0.070 0.000 2.788 87 T HA -0.091 4.261 4.350 0.002 0.000 0.268 87 T C 1.767 176.527 174.700 0.100 0.000 1.044 87 T CA 1.380 63.516 62.100 0.060 0.000 1.139 87 T CB -0.276 68.609 68.868 0.028 0.000 0.867 87 T HN 0.201 nan 8.240 nan 0.000 0.454 88 L N 1.086 122.402 121.223 0.156 0.000 2.093 88 L HA 0.079 4.420 4.340 0.002 0.000 0.208 88 L C 2.671 179.722 176.870 0.302 0.000 1.085 88 L CA 1.346 56.339 54.840 0.254 0.000 0.755 88 L CB -1.106 41.138 42.059 0.308 0.000 0.904 88 L HN 0.189 nan 8.230 nan 0.000 0.435 89 S N -0.801 115.027 115.700 0.213 0.000 2.356 89 S HA -0.195 4.276 4.470 0.002 0.000 0.223 89 S C 1.841 176.513 174.600 0.119 0.000 1.032 89 S CA 1.490 59.817 58.200 0.211 0.000 1.005 89 S CB -0.145 63.190 63.200 0.225 0.000 0.867 89 S HN 0.575 nan 8.310 nan 0.000 0.449 90 E N 0.498 120.740 120.200 0.069 0.000 2.077 90 E HA -0.163 4.189 4.350 0.002 0.000 0.193 90 E C 2.150 178.727 176.600 -0.037 0.000 0.989 90 E CA 1.254 57.652 56.400 -0.005 0.000 0.800 90 E CB -0.397 29.307 29.700 0.006 0.000 0.746 90 E HN 0.426 nan 8.360 nan 0.000 0.452 91 L N 1.046 122.276 121.223 0.011 0.000 2.012 91 L HA -0.216 4.125 4.340 0.002 0.000 0.210 91 L C 2.066 178.861 176.870 -0.124 0.000 1.073 91 L CA 2.058 56.866 54.840 -0.053 0.000 0.748 91 L CB -0.551 41.489 42.059 -0.032 0.000 0.891 91 L HN 0.082 nan 8.230 nan 0.000 0.431 92 H N -0.893 118.165 119.070 -0.020 0.000 2.387 92 H HA 0.000 4.557 4.556 0.002 0.000 0.299 92 H C 2.093 177.339 175.328 -0.137 0.000 1.090 92 H CA 1.541 57.619 56.048 0.051 0.000 1.332 92 H CB -0.233 29.747 29.762 0.362 0.000 1.386 92 H HN 0.540 nan 8.280 nan 0.000 0.516 93 A N 0.605 123.196 122.820 -0.382 0.000 1.832 93 A HA -0.133 4.189 4.320 0.002 0.000 0.214 93 A C 1.765 179.105 177.584 -0.407 0.000 1.204 93 A CA 1.764 53.327 52.037 -0.791 0.000 0.606 93 A CB -0.278 18.119 19.000 -1.005 0.000 0.849 93 A HN 0.311 nan 8.150 nan 0.000 0.445 94 D N -1.055 119.166 120.400 -0.298 0.000 2.234 94 D HA 0.012 4.654 4.640 0.002 0.000 0.205 94 D C 1.708 177.807 176.300 -0.334 0.000 0.962 94 D CA 1.132 55.009 54.000 -0.206 0.000 0.855 94 D CB 0.089 40.868 40.800 -0.036 0.000 0.951 94 D HN 0.352 nan 8.370 nan 0.000 0.500 95 K N -0.472 119.708 120.400 -0.367 0.000 2.325 95 K HA 0.278 4.599 4.320 0.002 0.000 0.203 95 K C 1.975 178.328 176.600 -0.412 0.000 1.128 95 K CA 0.105 56.204 56.287 -0.312 0.000 0.931 95 K CB 0.360 32.762 32.500 -0.163 0.000 1.125 95 K HN -0.055 nan 8.250 nan 0.000 0.487 96 L N 0.153 121.158 121.223 -0.363 0.000 2.375 96 L HA 0.100 4.441 4.340 0.002 0.000 0.215 96 L C -0.275 176.526 176.870 -0.116 0.000 1.108 96 L CA 0.136 54.844 54.840 -0.220 0.000 0.830 96 L CB -0.407 41.517 42.059 -0.226 0.000 0.959 96 L HN 0.389 nan 8.230 nan 0.000 0.457 97 H N -0.501 118.593 119.070 0.039 0.000 2.756 97 H HA -0.101 4.456 4.556 0.002 0.000 0.315 97 H C -0.368 175.064 175.328 0.173 0.000 1.210 97 H CA 0.158 56.270 56.048 0.105 0.000 1.150 97 H CB -2.033 27.794 29.762 0.108 0.000 1.463 97 H HN 0.068 nan 8.280 nan 0.000 0.427 98 V N 1.366 121.361 119.914 0.135 0.000 2.432 98 V HA 0.063 4.184 4.120 0.002 0.000 0.275 98 V C 0.997 177.073 176.094 -0.030 0.000 1.043 98 V CA -0.587 61.619 62.300 -0.156 0.000 0.925 98 V CB 1.855 33.486 31.823 -0.321 0.000 0.985 98 V HN 0.316 nan 8.190 nan 0.000 0.466 99 D N 7.178 127.567 120.400 -0.018 0.000 2.425 99 D HA 0.128 4.769 4.640 0.002 0.000 0.247 99 D C -1.575 174.437 176.300 -0.480 0.000 1.147 99 D CA -1.800 52.128 54.000 -0.119 0.000 0.879 99 D CB 1.787 42.599 40.800 0.020 0.000 1.179 99 D HN 0.218 nan 8.370 nan 0.000 0.456 100 P HA -0.136 nan 4.420 nan 0.000 0.223 100 P C 0.888 177.889 177.300 -0.498 0.000 1.144 100 P CA 0.780 63.411 63.100 -0.782 0.000 0.783 100 P CB 0.253 31.633 31.700 -0.534 0.000 0.771 101 E N 0.435 120.450 120.200 -0.307 0.000 2.209 101 E HA -0.200 4.152 4.350 0.002 0.000 0.196 101 E C 1.527 178.027 176.600 -0.168 0.000 0.993 101 E CA 1.486 57.789 56.400 -0.161 0.000 0.819 101 E CB -1.105 28.552 29.700 -0.072 0.000 0.745 101 E HN 0.273 nan 8.360 nan 0.000 0.477 102 N N -1.068 117.472 118.700 -0.268 0.000 2.223 102 N HA -0.133 4.608 4.740 0.002 0.000 0.185 102 N C 1.112 176.542 175.510 -0.133 0.000 1.016 102 N CA 1.185 54.107 53.050 -0.213 0.000 0.863 102 N CB -0.182 38.134 38.487 -0.286 0.000 0.983 102 N HN 0.146 nan 8.380 nan 0.000 0.429 103 F N 1.068 120.963 119.950 -0.091 0.000 2.134 103 F HA -0.035 4.494 4.527 0.002 0.000 0.299 103 F C 2.175 177.925 175.800 -0.084 0.000 1.097 103 F CA 0.894 58.829 58.000 -0.109 0.000 1.264 103 F CB -0.600 38.308 39.000 -0.154 0.000 1.001 103 F HN -0.046 nan 8.300 nan 0.000 0.479 104 R N 0.076 120.618 120.500 0.069 0.000 2.073 104 R HA -0.041 4.300 4.340 0.002 0.000 0.229 104 R C 2.248 178.530 176.300 -0.030 0.000 1.120 104 R CA 0.967 57.079 56.100 0.019 0.000 0.967 104 R CB -0.639 29.658 30.300 -0.004 0.000 0.862 104 R HN 0.275 nan 8.270 nan 0.000 0.436 105 L N 0.444 121.605 121.223 -0.102 0.000 2.017 105 L HA -0.186 4.155 4.340 0.002 0.000 0.208 105 L C 2.380 179.198 176.870 -0.086 0.000 1.073 105 L CA 0.867 55.574 54.840 -0.221 0.000 0.745 105 L CB -0.488 41.324 42.059 -0.412 0.000 0.894 105 L HN 0.198 nan 8.230 nan 0.000 0.432 106 L N 0.333 121.541 121.223 -0.024 0.000 2.017 106 L HA -0.080 4.261 4.340 0.002 0.000 0.208 106 L C 2.387 179.258 176.870 0.002 0.000 1.073 106 L CA 2.147 56.994 54.840 0.012 0.000 0.745 106 L CB -1.112 40.974 42.059 0.045 0.000 0.894 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.482 108.329 108.800 0.018 0.000 2.476 107 G HA2 -0.370 3.592 3.960 0.002 0.000 0.218 107 G HA3 -0.370 3.592 3.960 0.002 0.000 0.218 107 G C 1.459 176.387 174.900 0.048 0.000 1.164 107 G CA 1.055 46.175 45.100 0.033 0.000 0.768 107 G HN 0.481 nan 8.290 nan 0.000 0.560 108 N N 0.242 118.972 118.700 0.049 0.000 2.120 108 N HA -0.088 4.653 4.740 0.002 0.000 0.188 108 N C 2.360 177.914 175.510 0.073 0.000 1.024 108 N CA 1.114 54.208 53.050 0.074 0.000 0.852 108 N CB -0.613 37.916 38.487 0.071 0.000 1.003 108 N HN 0.202 nan 8.380 nan 0.000 0.424 109 V N 1.565 121.519 119.914 0.067 0.000 2.287 109 V HA -0.196 3.926 4.120 0.002 0.000 0.248 109 V C 2.400 178.496 176.094 0.003 0.000 1.053 109 V CA 1.109 63.443 62.300 0.057 0.000 1.027 109 V CB -0.577 31.292 31.823 0.077 0.000 0.646 109 V HN 0.203 nan 8.190 nan 0.000 0.447 110 L N 0.210 121.419 121.223 -0.023 0.000 1.990 110 L HA -0.164 4.177 4.340 0.002 0.000 0.213 110 L C 2.386 179.216 176.870 -0.067 0.000 1.072 110 L CA 2.043 56.840 54.840 -0.072 0.000 0.755 110 L CB -0.713 41.266 42.059 -0.134 0.000 0.889 110 L HN 0.153 nan 8.230 nan 0.000 0.432 111 V N -1.091 118.824 119.914 0.002 0.000 2.392 111 V HA -0.370 3.751 4.120 0.002 0.000 0.249 111 V C 2.642 178.685 176.094 -0.086 0.000 1.059 111 V CA 1.913 64.221 62.300 0.014 0.000 1.051 111 V CB -0.968 30.973 31.823 0.197 0.000 0.658 111 V HN 0.666 nan 8.190 nan 0.000 0.455 112 C N -0.938 118.352 119.300 -0.017 0.000 2.440 112 C HA -0.063 4.399 4.460 0.002 0.000 0.278 112 C C 2.742 177.710 174.990 -0.037 0.000 1.295 112 C CA 0.586 59.597 59.018 -0.011 0.000 1.738 112 C CB -0.737 27.009 27.740 0.010 0.000 1.987 112 C HN 0.441 nan 8.230 nan 0.000 0.492 113 V N 1.024 120.907 119.914 -0.050 0.000 2.307 113 V HA -0.197 3.924 4.120 0.002 0.000 0.245 113 V C 2.349 178.419 176.094 -0.040 0.000 1.045 113 V CA 1.795 64.101 62.300 0.009 0.000 1.024 113 V CB -0.583 31.211 31.823 -0.049 0.000 0.651 113 V HN 0.543 nan 8.190 nan 0.000 0.449 114 L N 0.108 121.171 121.223 -0.266 0.000 2.079 114 L HA -0.179 4.162 4.340 0.002 0.000 0.210 114 L C 2.701 179.280 176.870 -0.486 0.000 1.081 114 L CA 1.608 56.205 54.840 -0.404 0.000 0.752 114 L CB -0.797 40.825 42.059 -0.727 0.000 0.896 114 L HN 0.368 nan 8.230 nan 0.000 0.433 115 A N -0.752 121.679 122.820 -0.648 0.000 1.930 115 A HA -0.281 4.041 4.320 0.002 0.000 0.217 115 A C 2.129 179.736 177.584 0.039 0.000 1.175 115 A CA 1.788 53.664 52.037 -0.269 0.000 0.627 115 A CB -0.757 18.242 19.000 -0.001 0.000 0.815 115 A HN 0.481 nan 8.150 nan 0.000 0.443 116 H N -0.552 118.489 119.070 -0.048 0.000 2.319 116 H HA -0.151 4.406 4.556 0.002 0.000 0.299 116 H C 1.969 177.246 175.328 -0.086 0.000 1.092 116 H CA 2.300 58.331 56.048 -0.028 0.000 1.302 116 H CB -0.373 29.393 29.762 0.007 0.000 1.373 116 H HN 0.683 nan 8.280 nan 0.000 0.497 117 H N -1.761 117.138 119.070 -0.285 0.000 2.333 117 H HA -0.067 4.490 4.556 0.002 0.000 0.302 117 H C 1.447 176.452 175.328 -0.539 0.000 1.075 117 H CA 1.373 57.121 56.048 -0.499 0.000 1.348 117 H CB -0.055 29.338 29.762 -0.615 0.000 1.393 117 H HN 0.378 nan 8.280 nan 0.000 0.509 118 F N 0.432 120.378 119.950 -0.007 0.000 2.765 118 F HA 0.153 4.681 4.527 0.002 0.000 0.302 118 F C 1.996 177.825 175.800 0.049 0.000 1.111 118 F CA 0.303 58.315 58.000 0.021 0.000 1.359 118 F CB 0.116 39.153 39.000 0.061 0.000 1.097 118 F HN 0.221 nan 8.300 nan 0.000 0.577 119 G N 2.244 111.138 108.800 0.157 0.000 2.702 119 G HA2 -0.492 3.469 3.960 0.002 0.000 0.342 119 G HA3 -0.492 3.469 3.960 0.002 0.000 0.342 119 G C 1.613 176.628 174.900 0.192 0.000 1.258 119 G CA 1.259 46.438 45.100 0.131 0.000 0.990 119 G HN 0.390 nan 8.290 nan 0.000 0.548 120 K N 0.422 120.905 120.400 0.138 0.000 2.052 120 K HA -0.245 4.077 4.320 0.002 0.000 0.215 120 K C 2.152 178.837 176.600 0.143 0.000 1.053 120 K CA 2.303 58.661 56.287 0.119 0.000 0.934 120 K CB -0.519 32.032 32.500 0.085 0.000 0.717 120 K HN 0.598 nan 8.250 nan 0.000 0.450 121 E N 0.176 120.487 120.200 0.185 0.000 2.219 121 E HA -0.131 4.220 4.350 0.002 0.000 0.198 121 E C 0.165 176.870 176.600 0.175 0.000 0.998 121 E CA 0.670 57.173 56.400 0.171 0.000 0.818 121 E CB -0.098 29.734 29.700 0.220 0.000 0.741 121 E HN 0.293 nan 8.360 nan 0.000 0.477 122 F N 1.928 121.923 119.950 0.076 0.000 2.626 122 F HA 0.094 4.622 4.527 0.002 0.000 0.353 122 F C 0.232 176.063 175.800 0.052 0.000 1.230 122 F CA -0.353 57.675 58.000 0.047 0.000 1.298 122 F CB -0.377 38.674 39.000 0.084 0.000 1.670 122 F HN -0.210 nan 8.300 nan 0.000 0.633 123 T N 1.592 116.055 114.554 -0.151 0.000 2.868 123 T HA 0.244 4.596 4.350 0.002 0.000 0.292 123 T C -1.583 172.984 174.700 -0.223 0.000 1.028 123 T CA -1.606 60.420 62.100 -0.123 0.000 1.059 123 T CB 1.391 70.220 68.868 -0.065 0.000 0.991 123 T HN 0.158 nan 8.240 nan 0.000 0.531 124 P HA -0.063 nan 4.420 nan 0.000 0.216 124 P C -1.479 175.750 177.300 -0.118 0.000 1.157 124 P CA 1.466 64.505 63.100 -0.101 0.000 0.880 124 P CB -1.160 30.517 31.700 -0.040 0.000 0.791 125 P HA -0.079 nan 4.420 nan 0.000 0.217 125 P C 1.558 178.797 177.300 -0.102 0.000 1.150 125 P CA 0.991 64.045 63.100 -0.077 0.000 0.832 125 P CB -0.402 31.265 31.700 -0.054 0.000 0.787 126 V N 0.035 119.846 119.914 -0.171 0.000 2.453 126 V HA -0.228 3.893 4.120 0.002 0.000 0.247 126 V C 2.740 178.678 176.094 -0.259 0.000 1.048 126 V CA 1.756 63.950 62.300 -0.176 0.000 1.049 126 V CB -1.248 30.454 31.823 -0.202 0.000 0.672 126 V HN 0.179 nan 8.190 nan 0.000 0.457 127 Q N 0.441 119.897 119.800 -0.574 0.000 2.084 127 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 127 Q C 2.239 178.232 176.000 -0.011 0.000 0.978 127 Q CA 2.107 57.662 55.803 -0.413 0.000 0.844 127 Q CB -0.302 28.225 28.738 -0.350 0.000 0.898 127 Q HN 0.596 nan 8.270 nan 0.000 0.426 128 A N 0.955 123.752 122.820 -0.039 0.000 1.908 128 A HA -0.168 4.153 4.320 0.002 0.000 0.218 128 A C 2.318 179.914 177.584 0.019 0.000 1.181 128 A CA 1.935 53.975 52.037 0.005 0.000 0.627 128 A CB -1.084 17.907 19.000 -0.015 0.000 0.818 128 A HN 0.600 nan 8.150 nan 0.000 0.445 129 A N -1.955 120.866 122.820 0.001 0.000 1.930 129 A HA -0.042 4.279 4.320 0.002 0.000 0.217 129 A C 2.080 179.626 177.584 -0.064 0.000 1.175 129 A CA 1.459 53.467 52.037 -0.050 0.000 0.627 129 A CB -0.712 18.235 19.000 -0.088 0.000 0.815 129 A HN 0.590 nan 8.150 nan 0.000 0.443 130 Y N 0.157 120.488 120.300 0.052 0.000 2.314 130 Y HA -0.164 4.387 4.550 0.002 0.000 0.293 130 Y C 2.798 178.773 175.900 0.125 0.000 1.129 130 Y CA 1.599 59.782 58.100 0.137 0.000 1.201 130 Y CB 0.039 38.675 38.460 0.294 0.000 0.999 130 Y HN 0.321 nan 8.280 nan 0.000 0.541 131 Q N 0.429 120.360 119.800 0.218 0.000 2.124 131 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 131 Q C 1.955 178.008 176.000 0.090 0.000 0.977 131 Q CA 1.258 57.153 55.803 0.152 0.000 0.850 131 Q CB -0.242 28.565 28.738 0.116 0.000 0.901 131 Q HN 0.511 nan 8.270 nan 0.000 0.429 132 K N 0.103 120.532 120.400 0.048 0.000 2.097 132 K HA -0.059 4.262 4.320 0.002 0.000 0.205 132 K C 2.198 178.793 176.600 -0.009 0.000 1.050 132 K CA 0.963 57.257 56.287 0.011 0.000 0.938 132 K CB 0.057 32.546 32.500 -0.018 0.000 0.718 132 K HN 0.004 nan 8.250 nan 0.000 0.442 133 V N 1.433 121.327 119.914 -0.033 0.000 2.323 133 V HA -0.208 3.913 4.120 0.002 0.000 0.244 133 V C 2.429 178.541 176.094 0.030 0.000 1.041 133 V CA 1.768 64.029 62.300 -0.066 0.000 1.025 133 V CB -0.449 31.258 31.823 -0.193 0.000 0.656 133 V HN 0.205 nan 8.190 nan 0.000 0.451 134 V N -0.405 119.590 119.914 0.135 0.000 2.407 134 V HA -0.169 3.952 4.120 0.002 0.000 0.248 134 V C 2.476 178.618 176.094 0.081 0.000 1.055 134 V CA 1.996 64.398 62.300 0.170 0.000 1.049 134 V CB -1.454 30.481 31.823 0.187 0.000 0.662 134 V HN 0.381 nan 8.190 nan 0.000 0.455 135 A N 1.447 124.302 122.820 0.059 0.000 1.877 135 A HA 0.062 4.384 4.320 0.002 0.000 0.216 135 A C 2.448 180.037 177.584 0.008 0.000 1.186 135 A CA 2.071 54.128 52.037 0.034 0.000 0.620 135 A CB -1.616 17.404 19.000 0.035 0.000 0.822 135 A HN 0.724 nan 8.150 nan 0.000 0.443 136 G N -0.362 108.435 108.800 -0.004 0.000 2.491 136 G HA2 -0.198 3.763 3.960 0.002 0.000 0.218 136 G HA3 -0.198 3.763 3.960 0.002 0.000 0.218 136 G C 1.552 176.419 174.900 -0.055 0.000 1.180 136 G CA 1.451 46.535 45.100 -0.026 0.000 0.774 136 G HN 0.328 nan 8.290 nan 0.000 0.562 137 V N 1.670 121.532 119.914 -0.086 0.000 2.287 137 V HA -0.178 3.943 4.120 0.002 0.000 0.248 137 V C 3.375 179.303 176.094 -0.276 0.000 1.053 137 V CA 2.216 64.381 62.300 -0.226 0.000 1.027 137 V CB -1.029 30.667 31.823 -0.212 0.000 0.646 137 V HN 0.515 nan 8.190 nan 0.000 0.447 138 A N 0.024 122.764 122.820 -0.134 0.000 1.883 138 A HA -0.284 4.038 4.320 0.002 0.000 0.217 138 A C 2.136 179.696 177.584 -0.040 0.000 1.186 138 A CA 2.224 54.222 52.037 -0.064 0.000 0.624 138 A CB -0.763 18.268 19.000 0.052 0.000 0.822 138 A HN 0.617 nan 8.150 nan 0.000 0.444 139 N N 0.051 118.738 118.700 -0.022 0.000 2.120 139 N HA -0.140 4.601 4.740 0.002 0.000 0.188 139 N C 2.018 177.547 175.510 0.032 0.000 1.024 139 N CA 1.479 54.538 53.050 0.015 0.000 0.852 139 N CB -0.362 38.133 38.487 0.014 0.000 1.003 139 N HN 0.477 nan 8.380 nan 0.000 0.424 140 A N 1.529 124.337 122.820 -0.020 0.000 1.877 140 A HA -0.074 4.248 4.320 0.002 0.000 0.216 140 A C 2.364 179.977 177.584 0.049 0.000 1.186 140 A CA 0.911 52.970 52.037 0.035 0.000 0.620 140 A CB -0.796 18.258 19.000 0.090 0.000 0.822 140 A HN 0.226 nan 8.150 nan 0.000 0.443 141 L N -1.076 120.033 121.223 -0.190 0.000 2.191 141 L HA -0.151 4.190 4.340 0.002 0.000 0.212 141 L C 2.727 179.659 176.870 0.104 0.000 1.103 141 L CA 0.924 55.592 54.840 -0.286 0.000 0.769 141 L CB -0.226 41.210 42.059 -1.038 0.000 0.908 141 L HN 0.466 nan 8.230 nan 0.000 0.438 142 A N -2.108 120.808 122.820 0.160 0.000 2.238 142 A HA -0.136 4.185 4.320 0.002 0.000 0.210 142 A C 2.057 179.829 177.584 0.314 0.000 1.179 142 A CA 0.160 52.310 52.037 0.189 0.000 0.827 142 A CB -0.697 18.312 19.000 0.015 0.000 0.856 142 A HN 0.480 nan 8.150 nan 0.000 0.488 143 H N 0.726 119.911 119.070 0.193 0.000 2.353 143 H HA -0.096 4.461 4.556 0.002 0.000 0.298 143 H C 0.689 176.145 175.328 0.214 0.000 1.103 143 H CA 1.659 57.805 56.048 0.163 0.000 1.293 143 H CB 0.168 29.995 29.762 0.109 0.000 1.372 143 H HN 0.216 nan 8.280 nan 0.000 0.501 144 K N 0.659 121.100 120.400 0.068 0.000 2.458 144 K HA 0.002 4.323 4.320 0.002 0.000 0.194 144 K C -0.344 176.365 176.600 0.183 0.000 1.024 144 K CA -0.101 56.186 56.287 -0.001 0.000 1.108 144 K CB -0.345 32.166 32.500 0.018 0.000 0.846 144 K HN 0.362 nan 8.250 nan 0.000 0.518 145 Y N 1.579 121.937 120.300 0.096 0.000 2.425 145 Y HA -0.009 4.543 4.550 0.002 0.000 0.331 145 Y C 1.107 177.063 175.900 0.094 0.000 1.157 145 Y CA -0.119 58.028 58.100 0.079 0.000 1.372 145 Y CB 0.445 38.931 38.460 0.044 0.000 1.253 145 Y HN 0.261 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.133 119.070 0.106 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496