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 1o1j_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLWGNVL 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 H N 2.361 121.412 119.070 -0.031 0.000 2.477 2 H HA -0.122 4.439 4.556 0.008 0.000 0.270 2 H C -1.773 173.533 175.328 -0.037 0.000 0.728 2 H CA 1.134 57.163 56.048 -0.031 0.000 0.877 2 H CB -0.090 29.658 29.762 -0.023 0.000 1.447 2 H HN 0.521 nan 8.280 nan 0.000 0.260 3 L N 4.660 125.847 121.223 -0.059 0.000 2.354 3 L HA 0.323 4.668 4.340 0.008 0.000 0.269 3 L C 0.936 177.698 176.870 -0.180 0.000 1.005 3 L CA -0.453 54.264 54.840 -0.207 0.000 0.819 3 L CB 2.083 44.069 42.059 -0.122 0.000 1.311 3 L HN 0.733 nan 8.230 nan 0.000 0.423 4 T N -1.648 112.775 114.554 -0.217 0.000 2.802 4 T HA 0.134 4.489 4.350 0.008 0.000 0.305 4 T C -1.909 172.766 174.700 -0.043 0.000 1.053 4 T CA -1.086 60.959 62.100 -0.092 0.000 1.058 4 T CB 0.826 69.640 68.868 -0.090 0.000 0.988 4 T HN 0.359 nan 8.240 nan 0.000 0.539 5 P HA -0.086 nan 4.420 nan 0.000 0.216 5 P C 1.375 178.659 177.300 -0.027 0.000 1.153 5 P CA 1.127 64.219 63.100 -0.013 0.000 0.858 5 P CB 0.019 31.718 31.700 -0.003 0.000 0.789 6 E N -0.088 120.093 120.200 -0.031 0.000 2.070 6 E HA -0.210 4.145 4.350 0.008 0.000 0.197 6 E C 1.975 178.546 176.600 -0.049 0.000 1.004 6 E CA 1.441 57.820 56.400 -0.035 0.000 0.805 6 E CB -0.812 28.867 29.700 -0.035 0.000 0.744 6 E HN 0.431 nan 8.360 nan 0.000 0.451 7 E N 0.276 120.435 120.200 -0.067 0.000 2.047 7 E HA -0.165 4.190 4.350 0.008 0.000 0.191 7 E C 2.037 178.576 176.600 -0.102 0.000 0.987 7 E CA 0.994 57.340 56.400 -0.090 0.000 0.799 7 E CB -0.068 29.564 29.700 -0.112 0.000 0.752 7 E HN 0.079 nan 8.360 nan 0.000 0.449 8 K N 0.506 120.853 120.400 -0.088 0.000 2.148 8 K HA -0.095 4.230 4.320 0.008 0.000 0.204 8 K C 2.349 178.908 176.600 -0.069 0.000 1.050 8 K CA 0.982 57.213 56.287 -0.093 0.000 0.942 8 K CB -0.021 32.438 32.500 -0.068 0.000 0.724 8 K HN -0.075 nan 8.250 nan 0.000 0.446 9 S N -0.032 115.642 115.700 -0.045 0.000 2.368 9 S HA -0.131 4.344 4.470 0.008 0.000 0.225 9 S C 1.889 176.483 174.600 -0.009 0.000 1.030 9 S CA 1.260 59.447 58.200 -0.022 0.000 0.999 9 S CB -0.243 62.947 63.200 -0.016 0.000 0.844 9 S HN 0.488 nan 8.310 nan 0.000 0.459 10 A N 0.589 123.398 122.820 -0.019 0.000 1.902 10 A HA -0.027 4.298 4.320 0.008 0.000 0.217 10 A C 2.305 179.928 177.584 0.065 0.000 1.181 10 A CA 1.725 53.769 52.037 0.013 0.000 0.623 10 A CB -0.948 18.048 19.000 -0.008 0.000 0.818 10 A HN 0.418 nan 8.150 nan 0.000 0.443 11 V N 0.509 120.393 119.914 -0.049 0.000 2.261 11 V HA -0.245 3.880 4.120 0.008 0.000 0.246 11 V C 3.079 179.228 176.094 0.092 0.000 1.047 11 V CA 2.574 64.779 62.300 -0.158 0.000 1.015 11 V CB -1.324 30.241 31.823 -0.431 0.000 0.642 11 V HN 0.845 nan 8.190 nan 0.000 0.446 12 T N -1.100 113.477 114.554 0.037 0.000 2.821 12 T HA -0.107 4.248 4.350 0.008 0.000 0.267 12 T C 1.921 176.717 174.700 0.161 0.000 1.046 12 T CA 1.445 63.607 62.100 0.104 0.000 1.139 12 T CB -0.490 68.397 68.868 0.033 0.000 0.871 12 T HN 0.446 nan 8.240 nan 0.000 0.454 13 A N 1.447 124.332 122.820 0.109 0.000 1.902 13 A HA 0.137 4.462 4.320 0.008 0.000 0.217 13 A C 2.321 179.965 177.584 0.101 0.000 1.181 13 A CA 1.571 53.661 52.037 0.088 0.000 0.623 13 A CB -0.912 18.117 19.000 0.048 0.000 0.818 13 A HN 0.479 nan 8.150 nan 0.000 0.443 14 L N -1.542 119.768 121.223 0.145 0.000 2.156 14 L HA -0.040 4.305 4.340 0.008 0.000 0.208 14 L C 2.177 179.138 176.870 0.152 0.000 1.095 14 L CA 1.340 56.204 54.840 0.041 0.000 0.770 14 L CB -0.426 41.666 42.059 0.055 0.000 0.914 14 L HN 0.675 nan 8.230 nan 0.000 0.439 15 W N 0.224 121.614 121.300 0.151 0.000 2.402 15 W HA -0.109 4.556 4.660 0.007 0.000 0.286 15 W C 1.897 178.502 176.519 0.143 0.000 1.221 15 W CA 1.081 58.543 57.345 0.195 0.000 1.257 15 W CB -0.212 29.380 29.460 0.220 0.000 1.120 15 W HN 0.382 nan 8.180 nan 0.000 0.551 16 G N 0.759 109.674 108.800 0.193 0.000 2.479 16 G HA2 -0.284 3.681 3.960 0.008 0.000 0.220 16 G HA3 -0.284 3.681 3.960 0.008 0.000 0.220 16 G C 1.422 176.340 174.900 0.030 0.000 1.115 16 G CA 0.696 45.851 45.100 0.093 0.000 0.757 16 G HN 0.282 nan 8.290 nan 0.000 0.560 17 K N -0.323 120.101 120.400 0.041 0.000 2.393 17 K HA 0.217 4.542 4.320 0.008 0.000 0.193 17 K C 0.075 176.760 176.600 0.141 0.000 1.026 17 K CA -0.265 56.094 56.287 0.120 0.000 1.064 17 K CB 0.986 33.611 32.500 0.208 0.000 0.833 17 K HN 0.117 nan 8.250 nan 0.000 0.521 18 V N 3.243 123.109 119.914 -0.080 0.000 2.455 18 V HA 0.006 4.131 4.120 0.008 0.000 0.273 18 V C 0.179 176.104 176.094 -0.283 0.000 1.045 18 V CA -0.838 61.317 62.300 -0.242 0.000 0.976 18 V CB 0.817 32.173 31.823 -0.779 0.000 0.993 18 V HN 0.273 nan 8.190 nan 0.000 0.475 19 N N 4.948 123.518 118.700 -0.217 0.000 2.399 19 N HA 0.047 4.792 4.740 0.008 0.000 0.259 19 N C 0.835 176.234 175.510 -0.184 0.000 1.160 19 N CA 0.150 53.096 53.050 -0.174 0.000 0.946 19 N CB 1.636 40.031 38.487 -0.154 0.000 1.156 19 N HN 0.413 nan 8.380 nan 0.000 0.489 20 V N 3.373 123.210 119.914 -0.129 0.000 2.594 20 V HA -0.208 3.917 4.120 0.008 0.000 0.253 20 V C 1.340 177.421 176.094 -0.022 0.000 1.069 20 V CA 1.547 63.815 62.300 -0.053 0.000 1.082 20 V CB -0.305 31.557 31.823 0.065 0.000 0.680 20 V HN 0.593 nan 8.190 nan 0.000 0.469 21 D N -0.271 120.107 120.400 -0.035 0.000 2.084 21 D HA -0.179 4.466 4.640 0.008 0.000 0.196 21 D C 2.171 178.439 176.300 -0.053 0.000 0.985 21 D CA 1.587 55.572 54.000 -0.026 0.000 0.826 21 D CB -0.245 40.540 40.800 -0.025 0.000 0.978 21 D HN 0.598 nan 8.370 nan 0.000 0.456 22 E N 0.727 120.867 120.200 -0.100 0.000 2.047 22 E HA -0.135 4.220 4.350 0.008 0.000 0.191 22 E C 2.043 178.548 176.600 -0.158 0.000 0.987 22 E CA 0.953 57.272 56.400 -0.136 0.000 0.799 22 E CB 0.082 29.664 29.700 -0.196 0.000 0.752 22 E HN 0.022 nan 8.360 nan 0.000 0.449 23 V N 1.040 120.833 119.914 -0.202 0.000 2.358 23 V HA -0.153 3.972 4.120 0.008 0.000 0.246 23 V C 2.496 178.539 176.094 -0.085 0.000 1.047 23 V CA 1.800 63.981 62.300 -0.199 0.000 1.035 23 V CB -0.916 30.759 31.823 -0.247 0.000 0.658 23 V HN 0.515 nan 8.190 nan 0.000 0.452 24 G N 0.287 109.077 108.800 -0.016 0.000 2.446 24 G HA2 -0.175 3.790 3.960 0.008 0.000 0.217 24 G HA3 -0.175 3.790 3.960 0.008 0.000 0.217 24 G C 1.636 176.578 174.900 0.069 0.000 1.168 24 G CA 0.981 46.128 45.100 0.079 0.000 0.771 24 G HN 0.576 nan 8.290 nan 0.000 0.551 25 G N 0.420 109.233 108.800 0.023 0.000 2.408 25 G HA2 -0.120 3.845 3.960 0.008 0.000 0.217 25 G HA3 -0.120 3.845 3.960 0.008 0.000 0.217 25 G C 1.603 176.501 174.900 -0.003 0.000 1.150 25 G CA 1.300 46.411 45.100 0.018 0.000 0.776 25 G HN 0.496 nan 8.290 nan 0.000 0.542 26 E N 1.015 121.192 120.200 -0.038 0.000 2.051 26 E HA -0.009 4.346 4.350 0.008 0.000 0.192 26 E C 2.671 179.235 176.600 -0.060 0.000 0.991 26 E CA 1.562 57.926 56.400 -0.060 0.000 0.799 26 E CB -0.512 29.132 29.700 -0.093 0.000 0.748 26 E HN 0.284 nan 8.360 nan 0.000 0.449 27 A N 0.195 122.980 122.820 -0.060 0.000 1.898 27 A HA -0.099 4.226 4.320 0.008 0.000 0.216 27 A C 2.192 179.790 177.584 0.023 0.000 1.181 27 A CA 1.402 53.381 52.037 -0.097 0.000 0.620 27 A CB -0.766 18.106 19.000 -0.214 0.000 0.819 27 A HN 0.374 nan 8.150 nan 0.000 0.442 28 L N 0.107 121.413 121.223 0.138 0.000 2.056 28 L HA 0.003 4.348 4.340 0.008 0.000 0.207 28 L C 2.431 179.333 176.870 0.055 0.000 1.078 28 L CA 2.129 57.071 54.840 0.170 0.000 0.749 28 L CB -0.994 41.153 42.059 0.147 0.000 0.901 28 L HN 0.320 nan 8.230 nan 0.000 0.433 29 G N -0.913 107.894 108.800 0.013 0.000 2.446 29 G HA2 -0.271 3.694 3.960 0.008 0.000 0.217 29 G HA3 -0.271 3.694 3.960 0.008 0.000 0.217 29 G C 1.776 176.654 174.900 -0.038 0.000 1.168 29 G CA 0.748 45.838 45.100 -0.017 0.000 0.771 29 G HN 0.363 nan 8.290 nan 0.000 0.551 30 R N -0.618 119.850 120.500 -0.053 0.000 2.115 30 R HA 0.030 4.375 4.340 0.008 0.000 0.230 30 R C 2.472 178.726 176.300 -0.076 0.000 1.111 30 R CA 0.918 56.964 56.100 -0.090 0.000 0.976 30 R CB -0.422 29.808 30.300 -0.116 0.000 0.870 30 R HN 0.385 nan 8.270 nan 0.000 0.445 31 L N 1.115 122.341 121.223 0.005 0.000 2.046 31 L HA -0.152 4.193 4.340 0.008 0.000 0.208 31 L C 1.848 178.733 176.870 0.025 0.000 1.077 31 L CA 1.721 56.617 54.840 0.093 0.000 0.747 31 L CB -0.268 41.913 42.059 0.202 0.000 0.896 31 L HN 0.127 nan 8.230 nan 0.000 0.432 32 L N -1.841 119.383 121.223 0.002 0.000 2.217 32 L HA -0.121 4.224 4.340 0.008 0.000 0.211 32 L C 2.259 179.085 176.870 -0.073 0.000 1.107 32 L CA 0.525 55.354 54.840 -0.019 0.000 0.783 32 L CB -0.517 41.535 42.059 -0.013 0.000 0.919 32 L HN 0.156 nan 8.230 nan 0.000 0.442 33 V N -1.100 118.753 119.914 -0.102 0.000 2.379 33 V HA -0.126 3.999 4.120 0.008 0.000 0.243 33 V C 2.274 178.237 176.094 -0.219 0.000 1.035 33 V CA 0.984 63.207 62.300 -0.128 0.000 1.035 33 V CB 0.273 32.027 31.823 -0.116 0.000 0.673 33 V HN 0.134 nan 8.190 nan 0.000 0.457 34 V N -1.323 118.389 119.914 -0.337 0.000 2.591 34 V HA -0.084 4.041 4.120 0.008 0.000 0.249 34 V C 0.672 176.230 176.094 -0.894 0.000 1.053 34 V CA 1.235 63.165 62.300 -0.616 0.000 1.068 34 V CB -0.534 30.814 31.823 -0.792 0.000 0.689 34 V HN 0.615 nan 8.190 nan 0.000 0.462 35 Y N -0.173 119.892 120.300 -0.393 0.000 2.837 35 Y HA 0.410 4.965 4.550 0.008 0.000 0.356 35 Y C -1.954 173.435 175.900 -0.851 0.000 1.035 35 Y CA -2.976 54.573 58.100 -0.918 0.000 1.165 35 Y CB 0.428 38.280 38.460 -1.014 0.000 1.147 35 Y HN 0.165 nan 8.280 nan 0.000 0.628 36 P HA -0.132 nan 4.420 nan 0.000 0.226 36 P C 1.086 178.382 177.300 -0.007 0.000 1.153 36 P CA 1.126 64.158 63.100 -0.113 0.000 0.777 36 P CB -0.100 31.602 31.700 0.004 0.000 0.794 37 W N 0.499 121.859 121.300 0.101 0.000 2.525 37 W HA -0.050 4.615 4.660 0.008 0.000 0.259 37 W C 1.440 177.990 176.519 0.052 0.000 1.253 37 W CA 1.387 58.762 57.345 0.049 0.000 1.262 37 W CB -2.453 27.030 29.460 0.039 0.000 1.122 37 W HN -0.077 nan 8.180 nan 0.000 0.607 38 T N -1.537 112.960 114.554 -0.094 0.000 3.051 38 T HA -0.172 4.183 4.350 0.008 0.000 0.269 38 T C 1.462 176.308 174.700 0.244 0.000 1.127 38 T CA 1.408 63.595 62.100 0.145 0.000 1.107 38 T CB -0.544 68.397 68.868 0.123 0.000 0.898 38 T HN 0.468 nan 8.240 nan 0.000 0.517 39 Q N 1.009 120.891 119.800 0.136 0.000 2.437 39 Q HA -0.047 4.298 4.340 0.008 0.000 0.210 39 Q C 2.474 178.491 176.000 0.028 0.000 0.972 39 Q CA 0.807 56.708 55.803 0.163 0.000 0.903 39 Q CB -0.300 28.493 28.738 0.092 0.000 0.967 39 Q HN 0.755 nan 8.270 nan 0.000 0.486 40 R N -0.078 120.327 120.500 -0.159 0.000 2.241 40 R HA -0.123 4.222 4.340 0.008 0.000 0.224 40 R C 0.698 176.665 176.300 -0.555 0.000 1.101 40 R CA 1.238 57.108 56.100 -0.383 0.000 0.995 40 R CB -0.201 29.782 30.300 -0.529 0.000 0.870 40 R HN 0.179 nan 8.270 nan 0.000 0.463 41 F N -0.597 119.175 119.950 -0.296 0.000 2.727 41 F HA 0.281 4.812 4.527 0.006 0.000 0.302 41 F C 0.229 175.465 175.800 -0.940 0.000 1.097 41 F CA -0.198 57.415 58.000 -0.645 0.000 1.330 41 F CB 0.450 38.900 39.000 -0.915 0.000 1.084 41 F HN -0.111 nan 8.300 nan 0.000 0.578 42 F N -0.481 119.364 119.950 -0.175 0.000 2.835 42 F HA 0.268 4.799 4.527 0.007 0.000 0.342 42 F C 1.427 177.097 175.800 -0.217 0.000 1.202 42 F CA -0.773 56.939 58.000 -0.480 0.000 1.240 42 F CB -0.242 38.337 39.000 -0.701 0.000 1.005 42 F HN -0.150 nan 8.300 nan 0.000 0.507 43 E N 0.165 120.367 120.200 0.002 0.000 2.160 43 E HA -0.171 4.184 4.350 0.008 0.000 0.195 43 E C 1.985 178.661 176.600 0.127 0.000 0.991 43 E CA 1.623 58.055 56.400 0.053 0.000 0.810 43 E CB -0.111 29.595 29.700 0.010 0.000 0.742 43 E HN 0.407 nan 8.360 nan 0.000 0.466 44 S N -0.398 115.413 115.700 0.185 0.000 2.631 44 S HA 0.054 4.529 4.470 0.008 0.000 0.217 44 S C 1.170 176.017 174.600 0.413 0.000 0.958 44 S CA -0.280 58.070 58.200 0.249 0.000 0.920 44 S CB -0.237 63.095 63.200 0.220 0.000 0.776 44 S HN -0.011 nan 8.310 nan 0.000 0.517 45 F N 2.691 122.700 119.950 0.098 0.000 2.797 45 F HA 0.436 4.966 4.527 0.005 0.000 0.302 45 F C 1.783 177.612 175.800 0.048 0.000 1.130 45 F CA -0.315 57.732 58.000 0.078 0.000 1.387 45 F CB -0.365 38.688 39.000 0.090 0.000 1.107 45 F HN 0.517 nan 8.300 nan 0.000 0.577 46 G N 0.146 109.070 108.800 0.207 0.000 2.472 46 G HA2 -0.203 3.762 3.960 0.008 0.000 0.205 46 G HA3 -0.203 3.762 3.960 0.008 0.000 0.205 46 G C -1.053 173.911 174.900 0.108 0.000 1.270 46 G CA -0.565 44.604 45.100 0.116 0.000 0.974 46 G HN 0.149 nan 8.290 nan 0.000 0.542 47 D N 0.382 120.825 120.400 0.071 0.000 2.343 47 D HA 0.483 5.128 4.640 0.008 0.000 0.255 47 D C 1.072 177.407 176.300 0.058 0.000 1.187 47 D CA 0.052 54.086 54.000 0.055 0.000 0.875 47 D CB 0.326 41.147 40.800 0.035 0.000 1.136 47 D HN 0.545 nan 8.370 nan 0.000 0.469 48 L N 3.116 124.372 121.223 0.055 0.000 3.347 48 L HA 0.128 4.473 4.340 0.008 0.000 0.306 48 L C 1.647 178.535 176.870 0.029 0.000 1.301 48 L CA -0.233 54.635 54.840 0.046 0.000 0.985 48 L CB 0.251 42.348 42.059 0.064 0.000 1.400 48 L HN 0.385 nan 8.230 nan 0.000 0.601 49 S N -1.480 114.235 115.700 0.024 0.000 2.414 49 S HA 0.002 4.477 4.470 0.008 0.000 0.227 49 S C 1.033 175.637 174.600 0.008 0.000 1.022 49 S CA 0.798 59.008 58.200 0.017 0.000 0.958 49 S CB -0.257 62.953 63.200 0.017 0.000 0.797 49 S HN 0.470 nan 8.310 nan 0.000 0.493 50 T N -2.665 111.891 114.554 0.003 0.000 2.906 50 T HA 0.597 4.952 4.350 0.008 0.000 0.295 50 T C -2.709 171.983 174.700 -0.013 0.000 1.075 50 T CA -1.947 60.150 62.100 -0.006 0.000 1.005 50 T CB 1.615 70.479 68.868 -0.006 0.000 1.136 50 T HN -0.228 nan 8.240 nan 0.000 0.498 51 P HA -0.099 nan 4.420 nan 0.000 0.216 51 P C 0.989 178.273 177.300 -0.028 0.000 1.150 51 P CA 1.101 64.180 63.100 -0.035 0.000 0.843 51 P CB 0.085 31.758 31.700 -0.045 0.000 0.787 52 D N -1.131 119.257 120.400 -0.021 0.000 2.123 52 D HA -0.059 4.586 4.640 0.008 0.000 0.200 52 D C 2.006 178.299 176.300 -0.010 0.000 0.976 52 D CA 1.350 55.340 54.000 -0.017 0.000 0.831 52 D CB -0.485 40.306 40.800 -0.014 0.000 0.974 52 D HN 0.032 nan 8.370 nan 0.000 0.469 53 A N 0.978 123.795 122.820 -0.004 0.000 1.865 53 A HA -0.160 4.165 4.320 0.008 0.000 0.217 53 A C 2.576 180.165 177.584 0.007 0.000 1.191 53 A CA 1.413 53.452 52.037 0.004 0.000 0.623 53 A CB -0.894 18.112 19.000 0.011 0.000 0.826 53 A HN 0.128 nan 8.150 nan 0.000 0.444 54 V N -0.061 119.856 119.914 0.004 0.000 2.287 54 V HA -0.312 3.813 4.120 0.008 0.000 0.248 54 V C 2.676 178.769 176.094 -0.001 0.000 1.053 54 V CA 2.155 64.459 62.300 0.006 0.000 1.027 54 V CB -0.681 31.138 31.823 -0.007 0.000 0.646 54 V HN 0.514 nan 8.190 nan 0.000 0.447 55 M N 0.280 119.872 119.600 -0.014 0.000 2.229 55 M HA 0.014 4.499 4.480 0.008 0.000 0.264 55 M C 2.021 178.312 176.300 -0.015 0.000 1.063 55 M CA 1.750 57.038 55.300 -0.020 0.000 1.114 55 M CB -1.423 31.159 32.600 -0.030 0.000 1.387 55 M HN 0.445 nan 8.290 nan 0.000 0.420 56 G N -0.090 108.703 108.800 -0.011 0.000 3.189 56 G HA2 -0.052 3.913 3.960 0.008 0.000 0.225 56 G HA3 -0.052 3.913 3.960 0.008 0.000 0.225 56 G C 0.483 175.379 174.900 -0.008 0.000 1.159 56 G CA -0.279 44.814 45.100 -0.011 0.000 0.763 56 G HN 0.358 nan 8.290 nan 0.000 0.549 57 N N 1.619 120.319 118.700 -0.000 0.000 2.431 57 N HA 0.101 4.846 4.740 0.008 0.000 0.265 57 N C -1.209 174.291 175.510 -0.016 0.000 1.184 57 N CA -1.528 51.523 53.050 0.002 0.000 0.943 57 N CB 2.153 40.660 38.487 0.032 0.000 1.080 57 N HN -0.011 nan 8.380 nan 0.000 0.477 58 P HA -0.075 nan 4.420 nan 0.000 0.221 58 P C 0.573 177.819 177.300 -0.090 0.000 1.150 58 P CA 1.182 64.252 63.100 -0.050 0.000 0.800 58 P CB 0.547 32.218 31.700 -0.049 0.000 0.787 59 K N -0.298 120.001 120.400 -0.168 0.000 2.103 59 K HA -0.028 4.297 4.320 0.008 0.000 0.204 59 K C 2.136 178.574 176.600 -0.271 0.000 1.052 59 K CA 0.772 56.826 56.287 -0.388 0.000 0.945 59 K CB -0.917 31.123 32.500 -0.767 0.000 0.722 59 K HN -0.069 nan 8.250 nan 0.000 0.443 60 V N 1.770 121.667 119.914 -0.028 0.000 2.295 60 V HA -0.294 3.831 4.120 0.008 0.000 0.246 60 V C 1.910 178.053 176.094 0.081 0.000 1.049 60 V CA 1.783 64.161 62.300 0.130 0.000 1.024 60 V CB -0.338 31.538 31.823 0.088 0.000 0.648 60 V HN 0.292 nan 8.190 nan 0.000 0.447 61 K N 0.290 120.705 120.400 0.024 0.000 2.057 61 K HA -0.121 4.204 4.320 0.008 0.000 0.207 61 K C 2.294 178.913 176.600 0.032 0.000 1.049 61 K CA 1.496 57.795 56.287 0.019 0.000 0.931 61 K CB -0.438 32.060 32.500 -0.004 0.000 0.714 61 K HN 0.474 nan 8.250 nan 0.000 0.440 62 A N 1.006 123.836 122.820 0.018 0.000 1.898 62 A HA -0.217 4.108 4.320 0.008 0.000 0.216 62 A C 1.995 179.640 177.584 0.102 0.000 1.181 62 A CA 1.769 53.826 52.037 0.033 0.000 0.620 62 A CB -0.725 18.271 19.000 -0.007 0.000 0.819 62 A HN 0.349 nan 8.150 nan 0.000 0.442 63 H N -0.304 118.804 119.070 0.062 0.000 2.357 63 H HA 0.002 4.563 4.556 0.009 0.000 0.301 63 H C 2.186 177.596 175.328 0.137 0.000 1.082 63 H CA 1.658 57.803 56.048 0.162 0.000 1.342 63 H CB -0.600 29.375 29.762 0.355 0.000 1.389 63 H HN 0.344 nan 8.280 nan 0.000 0.511 64 G N 0.508 109.356 108.800 0.081 0.000 2.469 64 G HA2 -0.365 3.600 3.960 0.008 0.000 0.219 64 G HA3 -0.365 3.600 3.960 0.008 0.000 0.219 64 G C 1.711 176.638 174.900 0.046 0.000 1.150 64 G CA 0.978 46.110 45.100 0.054 0.000 0.763 64 G HN 0.489 nan 8.290 nan 0.000 0.561 65 K N 0.749 121.174 120.400 0.042 0.000 2.097 65 K HA -0.087 4.238 4.320 0.008 0.000 0.206 65 K C 2.369 179.005 176.600 0.059 0.000 1.049 65 K CA 1.600 57.921 56.287 0.056 0.000 0.933 65 K CB -0.209 32.316 32.500 0.042 0.000 0.717 65 K HN 0.353 nan 8.250 nan 0.000 0.442 66 K N 0.453 120.858 120.400 0.010 0.000 2.057 66 K HA -0.084 4.241 4.320 0.008 0.000 0.206 66 K C 1.883 178.474 176.600 -0.014 0.000 1.050 66 K CA 1.218 57.508 56.287 0.006 0.000 0.935 66 K CB 0.039 32.538 32.500 -0.001 0.000 0.715 66 K HN 0.009 nan 8.250 nan 0.000 0.439 67 V N 1.611 121.446 119.914 -0.132 0.000 2.295 67 V HA -0.243 3.882 4.120 0.008 0.000 0.246 67 V C 2.313 178.443 176.094 0.060 0.000 1.049 67 V CA 1.565 63.784 62.300 -0.135 0.000 1.024 67 V CB -0.393 31.253 31.823 -0.295 0.000 0.648 67 V HN 0.353 nan 8.190 nan 0.000 0.447 68 L N 0.903 122.241 121.223 0.191 0.000 2.217 68 L HA 0.067 4.412 4.340 0.008 0.000 0.211 68 L C 2.273 179.406 176.870 0.438 0.000 1.107 68 L CA 1.923 57.004 54.840 0.402 0.000 0.783 68 L CB -1.059 41.237 42.059 0.395 0.000 0.919 68 L HN 0.283 nan 8.230 nan 0.000 0.442 69 G N -0.996 107.970 108.800 0.277 0.000 2.418 69 G HA2 -0.274 3.692 3.960 0.008 0.000 0.217 69 G HA3 -0.274 3.692 3.960 0.008 0.000 0.217 69 G C 1.592 176.641 174.900 0.248 0.000 1.158 69 G CA 0.698 45.948 45.100 0.249 0.000 0.771 69 G HN 0.549 nan 8.290 nan 0.000 0.545 70 A N 0.121 123.073 122.820 0.221 0.000 1.968 70 A HA 0.159 4.484 4.320 0.008 0.000 0.217 70 A C 2.130 179.920 177.584 0.343 0.000 1.169 70 A CA 1.378 53.550 52.037 0.224 0.000 0.638 70 A CB -0.462 18.658 19.000 0.201 0.000 0.812 70 A HN 0.416 nan 8.150 nan 0.000 0.446 71 F N 0.620 120.700 119.950 0.217 0.000 2.134 71 F HA -0.128 4.404 4.527 0.008 0.000 0.299 71 F C 2.620 178.510 175.800 0.150 0.000 1.097 71 F CA 1.749 59.888 58.000 0.231 0.000 1.264 71 F CB -0.382 38.781 39.000 0.271 0.000 1.001 71 F HN 0.219 nan 8.300 nan 0.000 0.479 72 S N 0.180 116.092 115.700 0.354 0.000 2.359 72 S HA -0.237 4.238 4.470 0.008 0.000 0.224 72 S C 1.717 176.317 174.600 -0.000 0.000 1.035 72 S CA 1.981 60.304 58.200 0.205 0.000 1.018 72 S CB -0.618 62.927 63.200 0.574 0.000 0.876 72 S HN 0.510 nan 8.310 nan 0.000 0.448 73 D N 0.525 120.962 120.400 0.063 0.000 2.178 73 D HA -0.008 4.637 4.640 0.008 0.000 0.201 73 D C 2.033 178.291 176.300 -0.069 0.000 0.980 73 D CA 1.178 55.181 54.000 0.004 0.000 0.842 73 D CB -0.953 39.862 40.800 0.025 0.000 0.948 73 D HN 0.525 nan 8.370 nan 0.000 0.472 74 G N 0.425 109.168 108.800 -0.095 0.000 2.448 74 G HA2 -0.176 3.789 3.960 0.008 0.000 0.219 74 G HA3 -0.176 3.789 3.960 0.008 0.000 0.219 74 G C 1.622 176.400 174.900 -0.204 0.000 1.127 74 G CA 0.071 45.112 45.100 -0.098 0.000 0.766 74 G HN 0.271 nan 8.290 nan 0.000 0.552 75 L N 0.457 121.454 121.223 -0.377 0.000 2.265 75 L HA -0.028 4.317 4.340 0.008 0.000 0.215 75 L C 3.193 179.872 176.870 -0.319 0.000 1.117 75 L CA 0.714 55.294 54.840 -0.433 0.000 0.782 75 L CB -0.203 41.493 42.059 -0.606 0.000 0.914 75 L HN 0.333 nan 8.230 nan 0.000 0.441 76 A N -1.040 121.568 122.820 -0.353 0.000 2.067 76 A HA -0.123 4.202 4.320 0.008 0.000 0.217 76 A C 0.775 177.932 177.584 -0.711 0.000 1.156 76 A CA 0.888 52.604 52.037 -0.535 0.000 0.683 76 A CB -0.498 18.100 19.000 -0.671 0.000 0.808 76 A HN 0.552 nan 8.150 nan 0.000 0.455 77 H N -1.371 117.619 119.070 -0.134 0.000 2.591 77 H HA 0.311 4.872 4.556 0.008 0.000 0.241 77 H C 0.578 175.846 175.328 -0.100 0.000 1.292 77 H CA -0.653 55.326 56.048 -0.116 0.000 1.022 77 H CB 0.473 30.151 29.762 -0.140 0.000 1.875 77 H HN 0.152 nan 8.280 nan 0.000 0.570 78 L N 0.875 122.065 121.223 -0.055 0.000 2.261 78 L HA -0.149 4.196 4.340 0.008 0.000 0.216 78 L C 1.219 178.081 176.870 -0.013 0.000 1.114 78 L CA 1.552 56.361 54.840 -0.053 0.000 0.777 78 L CB -0.275 41.727 42.059 -0.095 0.000 0.910 78 L HN 0.539 nan 8.230 nan 0.000 0.440 79 D N -1.202 119.197 120.400 -0.001 0.000 2.363 79 D HA -0.054 4.591 4.640 0.008 0.000 0.220 79 D C 0.560 176.862 176.300 0.003 0.000 0.994 79 D CA 0.439 54.441 54.000 0.004 0.000 0.890 79 D CB 0.163 40.964 40.800 0.001 0.000 0.906 79 D HN 0.214 nan 8.370 nan 0.000 0.530 80 N N 0.410 119.116 118.700 0.010 0.000 2.700 80 N HA 0.105 4.850 4.740 0.008 0.000 0.242 80 N C 0.784 176.291 175.510 -0.006 0.000 1.541 80 N CA -0.080 52.963 53.050 -0.013 0.000 0.764 80 N CB 0.218 38.684 38.487 -0.034 0.000 1.319 80 N HN -0.060 nan 8.380 nan 0.000 0.518 81 L N 0.519 121.763 121.223 0.034 0.000 2.056 81 L HA -0.043 4.302 4.340 0.008 0.000 0.207 81 L C 2.117 179.079 176.870 0.154 0.000 1.078 81 L CA 1.040 55.965 54.840 0.143 0.000 0.749 81 L CB -0.050 42.101 42.059 0.153 0.000 0.901 81 L HN 0.266 nan 8.230 nan 0.000 0.433 82 K N 0.158 120.570 120.400 0.020 0.000 2.001 82 K HA -0.186 4.139 4.320 0.008 0.000 0.214 82 K C 2.068 178.658 176.600 -0.018 0.000 1.050 82 K CA 1.703 57.956 56.287 -0.057 0.000 0.934 82 K CB -0.606 31.745 32.500 -0.249 0.000 0.718 82 K HN 0.397 nan 8.250 nan 0.000 0.443 83 G N -0.299 108.469 108.800 -0.054 0.000 2.422 83 G HA2 -0.201 3.764 3.960 0.008 0.000 0.218 83 G HA3 -0.201 3.764 3.960 0.008 0.000 0.218 83 G C 1.401 176.231 174.900 -0.116 0.000 1.140 83 G CA 1.214 46.273 45.100 -0.067 0.000 0.775 83 G HN 0.255 nan 8.290 nan 0.000 0.545 84 T N 0.629 115.078 114.554 -0.175 0.000 2.867 84 T HA 0.000 4.355 4.350 0.008 0.000 0.268 84 T C 1.482 175.916 174.700 -0.443 0.000 1.057 84 T CA 0.641 62.514 62.100 -0.379 0.000 1.136 84 T CB -0.213 68.338 68.868 -0.529 0.000 0.874 84 T HN 0.249 nan 8.240 nan 0.000 0.466 85 F N 0.659 120.572 119.950 -0.061 0.000 2.664 85 F HA 0.533 5.064 4.527 0.007 0.000 0.303 85 F C 2.005 177.799 175.800 -0.010 0.000 1.092 85 F CA -0.772 57.199 58.000 -0.048 0.000 1.305 85 F CB -0.451 38.504 39.000 -0.076 0.000 1.054 85 F HN 0.070 nan 8.300 nan 0.000 0.565 86 A N 0.086 122.973 122.820 0.112 0.000 1.873 86 A HA -0.225 4.100 4.320 0.008 0.000 0.218 86 A C 2.326 179.968 177.584 0.097 0.000 1.193 86 A CA 2.674 54.780 52.037 0.114 0.000 0.629 86 A CB -1.173 17.867 19.000 0.068 0.000 0.826 86 A HN 0.307 nan 8.150 nan 0.000 0.447 87 T N 0.254 114.842 114.554 0.056 0.000 2.746 87 T HA -0.049 4.306 4.350 0.008 0.000 0.267 87 T C 1.784 176.536 174.700 0.086 0.000 1.039 87 T CA 1.393 63.522 62.100 0.048 0.000 1.142 87 T CB -0.325 68.552 68.868 0.016 0.000 0.866 87 T HN 0.348 nan 8.240 nan 0.000 0.444 88 L N 0.697 121.999 121.223 0.132 0.000 2.156 88 L HA -0.048 4.297 4.340 0.008 0.000 0.208 88 L C 2.855 179.880 176.870 0.259 0.000 1.095 88 L CA 0.730 55.698 54.840 0.213 0.000 0.770 88 L CB -0.504 41.707 42.059 0.253 0.000 0.914 88 L HN 0.283 nan 8.230 nan 0.000 0.439 89 S N -0.073 115.742 115.700 0.191 0.000 2.359 89 S HA -0.233 4.242 4.470 0.008 0.000 0.224 89 S C 1.862 176.540 174.600 0.129 0.000 1.035 89 S CA 1.548 59.873 58.200 0.208 0.000 1.018 89 S CB -0.066 63.272 63.200 0.230 0.000 0.876 89 S HN 0.414 nan 8.310 nan 0.000 0.448 90 E N 0.069 120.315 120.200 0.077 0.000 2.110 90 E HA -0.143 4.212 4.350 0.008 0.000 0.193 90 E C 2.079 178.660 176.600 -0.032 0.000 0.988 90 E CA 1.205 57.607 56.400 0.002 0.000 0.804 90 E CB -0.264 29.443 29.700 0.011 0.000 0.745 90 E HN 0.421 nan 8.360 nan 0.000 0.458 91 L N 0.602 121.834 121.223 0.016 0.000 2.012 91 L HA -0.209 4.136 4.340 0.008 0.000 0.210 91 L C 1.920 178.730 176.870 -0.099 0.000 1.073 91 L CA 2.058 56.872 54.840 -0.043 0.000 0.748 91 L CB -0.504 41.543 42.059 -0.021 0.000 0.891 91 L HN 0.105 nan 8.230 nan 0.000 0.431 92 H N -2.210 116.839 119.070 -0.035 0.000 2.457 92 H HA -0.128 4.435 4.556 0.012 0.000 0.294 92 H C 2.327 177.575 175.328 -0.134 0.000 1.064 92 H CA 1.607 57.667 56.048 0.021 0.000 1.330 92 H CB -0.346 29.590 29.762 0.289 0.000 1.395 92 H HN 0.567 nan 8.280 nan 0.000 0.541 93 C N 0.172 119.261 119.300 -0.351 0.000 2.543 93 C HA -0.070 4.395 4.460 0.008 0.000 0.281 93 C C 2.206 177.000 174.990 -0.327 0.000 1.276 93 C CA 0.972 59.586 59.018 -0.672 0.000 1.700 93 C CB -0.376 26.680 27.740 -1.140 0.000 2.093 93 C HN 0.512 nan 8.230 nan 0.000 0.488 94 D N 0.212 120.471 120.400 -0.235 0.000 2.194 94 D HA -0.010 4.635 4.640 0.008 0.000 0.204 94 D C 2.219 178.342 176.300 -0.296 0.000 0.964 94 D CA 1.003 54.918 54.000 -0.141 0.000 0.846 94 D CB -0.150 40.638 40.800 -0.021 0.000 0.962 94 D HN 0.464 nan 8.370 nan 0.000 0.490 95 K N -0.268 119.916 120.400 -0.360 0.000 2.306 95 K HA 0.255 4.580 4.320 0.008 0.000 0.200 95 K C 2.041 178.304 176.600 -0.562 0.000 1.083 95 K CA 0.164 56.225 56.287 -0.376 0.000 0.959 95 K CB 0.108 32.491 32.500 -0.194 0.000 0.994 95 K HN 0.161 nan 8.250 nan 0.000 0.492 96 L N 0.513 121.455 121.223 -0.468 0.000 2.477 96 L HA 0.125 4.470 4.340 0.008 0.000 0.220 96 L C -0.294 176.461 176.870 -0.192 0.000 1.106 96 L CA 0.053 54.707 54.840 -0.310 0.000 0.851 96 L CB -0.472 41.415 42.059 -0.286 0.000 0.994 96 L HN 0.312 nan 8.230 nan 0.000 0.462 97 H N -0.716 118.360 119.070 0.010 0.000 2.692 97 H HA -0.106 4.454 4.556 0.007 0.000 0.316 97 H C -0.262 175.151 175.328 0.141 0.000 1.176 97 H CA 0.144 56.236 56.048 0.073 0.000 1.142 97 H CB -2.160 27.649 29.762 0.079 0.000 1.475 97 H HN 0.064 nan 8.280 nan 0.000 0.423 98 V N 1.414 121.398 119.914 0.117 0.000 2.406 98 V HA 0.032 4.157 4.120 0.008 0.000 0.272 98 V C 1.053 177.139 176.094 -0.013 0.000 1.043 98 V CA -0.573 61.639 62.300 -0.147 0.000 0.915 98 V CB 1.773 33.405 31.823 -0.319 0.000 0.988 98 V HN 0.290 nan 8.190 nan 0.000 0.466 99 D N 7.596 127.988 120.400 -0.013 0.000 2.451 99 D HA 0.058 4.703 4.640 0.008 0.000 0.254 99 D C -1.509 174.504 176.300 -0.479 0.000 1.204 99 D CA -1.557 52.376 54.000 -0.112 0.000 0.896 99 D CB 1.710 42.526 40.800 0.027 0.000 1.136 99 D HN 0.246 nan 8.370 nan 0.000 0.499 100 P HA -0.138 nan 4.420 nan 0.000 0.223 100 P C 0.935 177.872 177.300 -0.604 0.000 1.144 100 P CA 0.755 63.287 63.100 -0.946 0.000 0.783 100 P CB 0.271 31.584 31.700 -0.644 0.000 0.771 101 E N 0.028 120.029 120.200 -0.331 0.000 2.267 101 E HA -0.190 4.165 4.350 0.008 0.000 0.197 101 E C 1.724 178.240 176.600 -0.141 0.000 0.998 101 E CA 1.158 57.461 56.400 -0.160 0.000 0.830 101 E CB -0.889 28.770 29.700 -0.068 0.000 0.751 101 E HN 0.171 nan 8.360 nan 0.000 0.491 102 N N -0.414 118.134 118.700 -0.253 0.000 2.244 102 N HA -0.131 4.614 4.740 0.008 0.000 0.183 102 N C 1.196 176.720 175.510 0.023 0.000 1.016 102 N CA 0.970 53.951 53.050 -0.115 0.000 0.866 102 N CB -0.216 38.176 38.487 -0.158 0.000 0.980 102 N HN 0.249 nan 8.380 nan 0.000 0.430 103 F N 1.769 121.721 119.950 0.004 0.000 2.216 103 F HA -0.007 4.524 4.527 0.007 0.000 0.300 103 F C 2.362 178.240 175.800 0.130 0.000 1.085 103 F CA 0.602 58.617 58.000 0.024 0.000 1.326 103 F CB -0.639 38.308 39.000 -0.087 0.000 1.027 103 F HN -0.020 nan 8.300 nan 0.000 0.497 104 R N 0.189 120.816 120.500 0.213 0.000 2.073 104 R HA -0.050 4.296 4.340 0.008 0.000 0.229 104 R C 2.221 178.586 176.300 0.108 0.000 1.120 104 R CA 1.112 57.298 56.100 0.143 0.000 0.967 104 R CB -0.801 29.538 30.300 0.066 0.000 0.862 104 R HN 0.302 nan 8.270 nan 0.000 0.436 105 L N -0.660 120.597 121.223 0.056 0.000 2.083 105 L HA -0.166 4.179 4.340 0.008 0.000 0.209 105 L C 2.419 179.346 176.870 0.096 0.000 1.083 105 L CA 1.247 56.060 54.840 -0.045 0.000 0.752 105 L CB -0.449 41.476 42.059 -0.225 0.000 0.899 105 L HN 0.317 nan 8.230 nan 0.000 0.433 106 W N 0.980 122.295 121.300 0.025 0.000 2.358 106 W HA -0.112 4.555 4.660 0.011 0.000 0.303 106 W C 2.303 178.832 176.519 0.016 0.000 1.208 106 W CA 1.575 58.947 57.345 0.045 0.000 1.274 106 W CB -0.461 29.047 29.460 0.080 0.000 1.138 106 W HN 0.061 nan 8.180 nan 0.000 0.515 107 G N 0.701 109.605 108.800 0.173 0.000 2.440 107 G HA2 -0.366 3.599 3.960 0.008 0.000 0.218 107 G HA3 -0.366 3.599 3.960 0.008 0.000 0.218 107 G C 1.409 176.221 174.900 -0.147 0.000 1.154 107 G CA 1.423 46.491 45.100 -0.053 0.000 0.767 107 G HN 0.269 nan 8.290 nan 0.000 0.552 108 N N 0.142 118.816 118.700 -0.044 0.000 2.188 108 N HA -0.064 4.681 4.740 0.008 0.000 0.184 108 N C 2.332 177.800 175.510 -0.069 0.000 1.018 108 N CA 0.892 53.930 53.050 -0.020 0.000 0.858 108 N CB -0.431 38.076 38.487 0.034 0.000 0.989 108 N HN 0.194 nan 8.380 nan 0.000 0.426 109 V N 1.329 121.180 119.914 -0.105 0.000 2.343 109 V HA -0.166 3.959 4.120 0.008 0.000 0.247 109 V C 2.338 178.257 176.094 -0.291 0.000 1.051 109 V CA 0.962 63.177 62.300 -0.142 0.000 1.036 109 V CB -0.537 31.228 31.823 -0.096 0.000 0.654 109 V HN 0.209 nan 8.190 nan 0.000 0.451 110 L N 0.066 120.974 121.223 -0.525 0.000 2.042 110 L HA -0.140 4.205 4.340 0.008 0.000 0.210 110 L C 2.342 179.007 176.870 -0.343 0.000 1.076 110 L CA 1.926 56.420 54.840 -0.576 0.000 0.749 110 L CB -0.528 40.945 42.059 -0.976 0.000 0.893 110 L HN 0.123 nan 8.230 nan 0.000 0.432 111 V N -1.269 118.509 119.914 -0.226 0.000 2.407 111 V HA -0.330 3.795 4.120 0.008 0.000 0.248 111 V C 2.624 178.609 176.094 -0.182 0.000 1.055 111 V CA 1.768 64.000 62.300 -0.113 0.000 1.049 111 V CB -0.666 31.208 31.823 0.085 0.000 0.662 111 V HN 0.663 nan 8.190 nan 0.000 0.455 112 C N -0.804 118.416 119.300 -0.133 0.000 2.425 112 C HA -0.104 4.361 4.460 0.008 0.000 0.277 112 C C 2.728 177.625 174.990 -0.154 0.000 1.280 112 C CA 0.913 59.864 59.018 -0.113 0.000 1.744 112 C CB -0.748 26.940 27.740 -0.087 0.000 1.989 112 C HN 0.445 nan 8.230 nan 0.000 0.491 113 V N 0.759 120.559 119.914 -0.191 0.000 2.453 113 V HA -0.167 3.958 4.120 0.008 0.000 0.247 113 V C 2.302 178.287 176.094 -0.182 0.000 1.048 113 V CA 1.592 63.800 62.300 -0.153 0.000 1.049 113 V CB -0.542 31.171 31.823 -0.184 0.000 0.672 113 V HN 0.548 nan 8.190 nan 0.000 0.457 114 L N 0.142 121.165 121.223 -0.333 0.000 2.046 114 L HA -0.166 4.179 4.340 0.008 0.000 0.208 114 L C 2.746 179.285 176.870 -0.553 0.000 1.077 114 L CA 1.663 56.244 54.840 -0.431 0.000 0.747 114 L CB -0.843 40.761 42.059 -0.757 0.000 0.896 114 L HN 0.371 nan 8.230 nan 0.000 0.432 115 A N -1.070 121.316 122.820 -0.724 0.000 1.933 115 A HA -0.270 4.055 4.320 0.008 0.000 0.218 115 A C 2.269 179.815 177.584 -0.064 0.000 1.175 115 A CA 1.616 53.458 52.037 -0.326 0.000 0.628 115 A CB -0.938 18.029 19.000 -0.056 0.000 0.814 115 A HN 0.524 nan 8.150 nan 0.000 0.444 116 H N -1.875 117.102 119.070 -0.156 0.000 2.353 116 H HA -0.211 4.350 4.556 0.008 0.000 0.300 116 H C 2.145 177.403 175.328 -0.116 0.000 1.090 116 H CA 2.106 58.090 56.048 -0.106 0.000 1.327 116 H CB -0.112 29.586 29.762 -0.106 0.000 1.383 116 H HN 0.693 nan 8.280 nan 0.000 0.508 117 H N -0.582 118.279 119.070 -0.348 0.000 2.395 117 H HA -0.066 4.496 4.556 0.009 0.000 0.299 117 H C 1.292 176.271 175.328 -0.582 0.000 1.070 117 H CA 1.806 57.512 56.048 -0.569 0.000 1.356 117 H CB -0.150 29.198 29.762 -0.691 0.000 1.401 117 H HN 0.229 nan 8.280 nan 0.000 0.524 118 F N -0.360 119.452 119.950 -0.230 0.000 2.731 118 F HA 0.277 4.809 4.527 0.008 0.000 0.298 118 F C 1.900 177.639 175.800 -0.102 0.000 1.106 118 F CA 0.622 58.507 58.000 -0.192 0.000 1.329 118 F CB 0.095 39.061 39.000 -0.058 0.000 1.100 118 F HN 0.441 nan 8.300 nan 0.000 0.592 119 G N 1.652 110.485 108.800 0.055 0.000 2.566 119 G HA2 -0.451 3.514 3.960 0.008 0.000 0.280 119 G HA3 -0.451 3.514 3.960 0.008 0.000 0.280 119 G C 1.239 176.215 174.900 0.128 0.000 1.225 119 G CA 0.541 45.674 45.100 0.056 0.000 0.966 119 G HN 0.466 nan 8.290 nan 0.000 0.560 120 K N 0.997 121.447 120.400 0.084 0.000 2.360 120 K HA 0.004 4.329 4.320 0.008 0.000 0.201 120 K C 2.044 178.700 176.600 0.093 0.000 1.046 120 K CA 2.119 58.454 56.287 0.080 0.000 0.945 120 K CB -0.088 32.439 32.500 0.045 0.000 0.750 120 K HN 0.686 nan 8.250 nan 0.000 0.464 121 E N 0.387 120.657 120.200 0.117 0.000 2.347 121 E HA -0.154 4.201 4.350 0.008 0.000 0.196 121 E C -0.198 176.479 176.600 0.129 0.000 1.008 121 E CA 0.168 56.627 56.400 0.098 0.000 0.852 121 E CB -0.019 29.736 29.700 0.092 0.000 0.783 121 E HN 0.396 nan 8.360 nan 0.000 0.505 122 F N 3.218 123.185 119.950 0.030 0.000 2.626 122 F HA 0.141 4.673 4.527 0.009 0.000 0.353 122 F C 0.068 175.886 175.800 0.030 0.000 1.230 122 F CA -0.367 57.647 58.000 0.022 0.000 1.298 122 F CB -0.349 38.685 39.000 0.057 0.000 1.670 122 F HN -0.130 nan 8.300 nan 0.000 0.633 123 T N 1.605 116.086 114.554 -0.121 0.000 2.766 123 T HA 0.196 4.551 4.350 0.008 0.000 0.295 123 T C -1.570 173.014 174.700 -0.194 0.000 1.024 123 T CA -1.387 60.651 62.100 -0.104 0.000 1.018 123 T CB 0.967 69.794 68.868 -0.068 0.000 1.002 123 T HN 0.153 nan 8.240 nan 0.000 0.532 124 P HA -0.037 nan 4.420 nan 0.000 0.215 124 P C -1.441 175.786 177.300 -0.122 0.000 1.157 124 P CA 1.370 64.410 63.100 -0.099 0.000 0.874 124 P CB -1.191 30.483 31.700 -0.045 0.000 0.790 125 P HA -0.080 nan 4.420 nan 0.000 0.218 125 P C 1.514 178.743 177.300 -0.119 0.000 1.149 125 P CA 0.963 64.010 63.100 -0.089 0.000 0.817 125 P CB -0.398 31.263 31.700 -0.065 0.000 0.785 126 V N 0.066 119.869 119.914 -0.184 0.000 2.379 126 V HA -0.248 3.877 4.120 0.008 0.000 0.245 126 V C 2.726 178.636 176.094 -0.307 0.000 1.044 126 V CA 1.807 63.982 62.300 -0.208 0.000 1.036 126 V CB -1.281 30.386 31.823 -0.260 0.000 0.664 126 V HN 0.179 nan 8.190 nan 0.000 0.453 127 Q N 0.319 119.745 119.800 -0.623 0.000 2.096 127 Q HA -0.255 4.090 4.340 0.008 0.000 0.204 127 Q C 2.233 178.208 176.000 -0.042 0.000 0.982 127 Q CA 2.205 57.748 55.803 -0.432 0.000 0.850 127 Q CB -0.293 28.274 28.738 -0.284 0.000 0.901 127 Q HN 0.617 nan 8.270 nan 0.000 0.422 128 A N 0.737 123.518 122.820 -0.066 0.000 1.908 128 A HA -0.132 4.193 4.320 0.008 0.000 0.218 128 A C 2.274 179.857 177.584 -0.002 0.000 1.181 128 A CA 1.790 53.817 52.037 -0.017 0.000 0.627 128 A CB -0.931 18.047 19.000 -0.036 0.000 0.818 128 A HN 0.585 nan 8.150 nan 0.000 0.445 129 A N -1.796 121.010 122.820 -0.023 0.000 1.930 129 A HA -0.028 4.297 4.320 0.008 0.000 0.217 129 A C 2.070 179.612 177.584 -0.069 0.000 1.175 129 A CA 1.404 53.400 52.037 -0.068 0.000 0.627 129 A CB -0.728 18.204 19.000 -0.114 0.000 0.815 129 A HN 0.567 nan 8.150 nan 0.000 0.443 130 Y N 0.294 120.619 120.300 0.040 0.000 2.293 130 Y HA -0.187 4.368 4.550 0.008 0.000 0.291 130 Y C 2.806 178.779 175.900 0.121 0.000 1.137 130 Y CA 1.679 59.860 58.100 0.134 0.000 1.202 130 Y CB -0.001 38.621 38.460 0.271 0.000 0.990 130 Y HN 0.325 nan 8.280 nan 0.000 0.537 131 Q N 0.425 120.355 119.800 0.217 0.000 2.124 131 Q HA -0.187 4.158 4.340 0.008 0.000 0.202 131 Q C 2.011 178.068 176.000 0.096 0.000 0.977 131 Q CA 1.258 57.150 55.803 0.148 0.000 0.850 131 Q CB -0.249 28.551 28.738 0.103 0.000 0.901 131 Q HN 0.520 nan 8.270 nan 0.000 0.429 132 K N 0.082 120.512 120.400 0.050 0.000 2.057 132 K HA -0.092 4.233 4.320 0.008 0.000 0.207 132 K C 2.223 178.836 176.600 0.022 0.000 1.049 132 K CA 1.224 57.520 56.287 0.014 0.000 0.931 132 K CB -0.071 32.409 32.500 -0.034 0.000 0.714 132 K HN 0.008 nan 8.250 nan 0.000 0.440 133 V N 1.483 121.406 119.914 0.015 0.000 2.307 133 V HA -0.215 3.910 4.120 0.008 0.000 0.245 133 V C 2.427 178.601 176.094 0.134 0.000 1.045 133 V CA 1.883 64.191 62.300 0.013 0.000 1.024 133 V CB -0.488 31.287 31.823 -0.080 0.000 0.651 133 V HN 0.236 nan 8.190 nan 0.000 0.449 134 V N -0.645 119.410 119.914 0.236 0.000 2.490 134 V HA -0.136 3.989 4.120 0.008 0.000 0.250 134 V C 2.455 178.658 176.094 0.180 0.000 1.061 134 V CA 1.872 64.347 62.300 0.291 0.000 1.064 134 V CB -1.377 30.592 31.823 0.244 0.000 0.670 134 V HN 0.380 nan 8.190 nan 0.000 0.461 135 A N 1.473 124.365 122.820 0.121 0.000 1.902 135 A HA 0.060 4.385 4.320 0.008 0.000 0.217 135 A C 2.426 180.044 177.584 0.056 0.000 1.181 135 A CA 1.975 54.062 52.037 0.084 0.000 0.623 135 A CB -1.546 17.491 19.000 0.063 0.000 0.818 135 A HN 0.707 nan 8.150 nan 0.000 0.443 136 G N -0.588 108.236 108.800 0.040 0.000 2.440 136 G HA2 -0.140 3.825 3.960 0.008 0.000 0.218 136 G HA3 -0.140 3.825 3.960 0.008 0.000 0.218 136 G C 1.522 176.410 174.900 -0.020 0.000 1.154 136 G CA 1.305 46.412 45.100 0.012 0.000 0.767 136 G HN 0.320 nan 8.290 nan 0.000 0.552 137 V N 1.404 121.299 119.914 -0.032 0.000 2.358 137 V HA -0.077 4.049 4.120 0.008 0.000 0.246 137 V C 3.320 179.263 176.094 -0.251 0.000 1.047 137 V CA 1.938 64.115 62.300 -0.205 0.000 1.035 137 V CB -0.730 31.025 31.823 -0.115 0.000 0.658 137 V HN 0.480 nan 8.190 nan 0.000 0.452 138 A N 0.478 123.262 122.820 -0.061 0.000 1.908 138 A HA -0.240 4.085 4.320 0.008 0.000 0.218 138 A C 2.033 179.629 177.584 0.019 0.000 1.181 138 A CA 2.102 54.141 52.037 0.004 0.000 0.627 138 A CB -0.665 18.425 19.000 0.150 0.000 0.818 138 A HN 0.594 nan 8.150 nan 0.000 0.445 139 N N 0.318 119.032 118.700 0.022 0.000 2.244 139 N HA -0.057 4.688 4.740 0.008 0.000 0.183 139 N C 1.799 177.341 175.510 0.054 0.000 1.016 139 N CA 1.376 54.456 53.050 0.050 0.000 0.866 139 N CB -0.503 38.013 38.487 0.048 0.000 0.980 139 N HN 0.492 nan 8.380 nan 0.000 0.430 140 A N 1.002 123.810 122.820 -0.021 0.000 1.898 140 A HA 0.016 4.341 4.320 0.008 0.000 0.216 140 A C 2.308 179.904 177.584 0.020 0.000 1.181 140 A CA 0.699 52.738 52.037 0.004 0.000 0.620 140 A CB -0.611 18.392 19.000 0.005 0.000 0.819 140 A HN 0.193 nan 8.150 nan 0.000 0.442 141 L N -0.940 120.173 121.223 -0.184 0.000 2.201 141 L HA -0.113 4.232 4.340 0.008 0.000 0.212 141 L C 2.672 179.629 176.870 0.144 0.000 1.105 141 L CA 0.843 55.537 54.840 -0.243 0.000 0.775 141 L CB -0.239 41.230 42.059 -0.983 0.000 0.913 141 L HN 0.448 nan 8.230 nan 0.000 0.440 142 A N -2.090 120.838 122.820 0.180 0.000 2.251 142 A HA -0.130 4.195 4.320 0.008 0.000 0.209 142 A C 2.022 179.786 177.584 0.299 0.000 1.187 142 A CA 0.169 52.305 52.037 0.164 0.000 0.823 142 A CB -0.717 18.282 19.000 -0.001 0.000 0.846 142 A HN 0.427 nan 8.150 nan 0.000 0.486 143 H N 0.320 119.511 119.070 0.201 0.000 2.357 143 H HA -0.015 4.546 4.556 0.008 0.000 0.301 143 H C 0.672 176.123 175.328 0.205 0.000 1.082 143 H CA 1.329 57.475 56.048 0.163 0.000 1.342 143 H CB 0.262 30.092 29.762 0.113 0.000 1.389 143 H HN 0.175 nan 8.280 nan 0.000 0.511 144 K N 0.745 121.266 120.400 0.203 0.000 2.437 144 K HA 0.013 4.338 4.320 0.008 0.000 0.198 144 K C -0.544 176.169 176.600 0.188 0.000 1.024 144 K CA -0.182 56.168 56.287 0.105 0.000 1.148 144 K CB -0.514 32.057 32.500 0.118 0.000 0.860 144 K HN 0.236 nan 8.250 nan 0.000 0.515 145 Y N 1.635 121.999 120.300 0.108 0.000 2.411 145 Y HA 0.025 4.580 4.550 0.010 0.000 0.333 145 Y C 1.146 177.141 175.900 0.158 0.000 1.186 145 Y CA 0.138 58.319 58.100 0.135 0.000 1.381 145 Y CB 0.416 38.924 38.460 0.080 0.000 1.273 145 Y HN 0.288 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.127 119.070 0.094 0.000 2.539 146 H HA 0.000 4.560 4.556 0.007 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 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