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 4at1_1_B DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.890 174.900 -0.016 0.000 0.946 8 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 9 V N -1.225 118.681 119.914 -0.013 0.000 3.653 9 V HA 0.949 5.069 4.120 -0.000 0.000 0.281 9 V C 0.359 176.438 176.094 -0.025 0.000 1.132 9 V CA -0.350 61.939 62.300 -0.018 0.000 0.915 9 V CB 1.099 32.913 31.823 -0.014 0.000 1.241 9 V HN 1.046 nan 8.190 nan 0.000 0.441 10 E N -0.165 120.012 120.200 -0.037 0.000 2.428 10 E HA 0.755 5.105 4.350 -0.000 0.000 0.259 10 E C -0.166 176.390 176.600 -0.074 0.000 0.930 10 E CA -0.733 55.630 56.400 -0.061 0.000 0.823 10 E CB 0.108 29.759 29.700 -0.080 0.000 1.403 10 E HN 1.174 nan 8.360 nan 0.000 0.415 11 A N 0.432 123.169 122.820 -0.139 0.000 2.622 11 A HA 0.313 4.633 4.320 -0.000 0.000 0.236 11 A C 0.318 177.875 177.584 -0.046 0.000 1.003 11 A CA 1.065 52.994 52.037 -0.180 0.000 0.781 11 A CB -1.153 17.489 19.000 -0.597 0.000 0.902 11 A HN 0.691 nan 8.150 nan 0.000 0.496 12 I N -0.919 119.709 120.570 0.097 0.000 2.894 12 I HA 0.760 4.930 4.170 -0.000 0.000 0.302 12 I C -1.019 175.303 176.117 0.342 0.000 1.188 12 I CA -1.547 59.860 61.300 0.180 0.000 1.014 12 I CB 2.579 40.620 38.000 0.069 0.000 1.242 12 I HN 0.421 nan 8.210 nan 0.000 0.430 13 K N 3.137 123.667 120.400 0.217 0.000 2.206 13 K HA 0.682 5.002 4.320 -0.000 0.000 0.264 13 K C -0.904 175.690 176.600 -0.009 0.000 0.967 13 K CA -0.656 55.648 56.287 0.028 0.000 0.844 13 K CB 1.169 33.509 32.500 -0.267 0.000 1.099 13 K HN 0.663 nan 8.250 nan 0.000 0.441 14 R N 0.796 121.298 120.500 0.004 0.000 1.282 14 R HA 0.007 4.347 4.340 -0.000 0.000 0.415 14 R C -0.076 176.063 176.300 -0.269 0.000 1.333 14 R CA 0.999 57.052 56.100 -0.079 0.000 1.160 14 R CB -1.059 29.173 30.300 -0.113 0.000 3.395 14 R HN 1.201 nan 8.270 nan 0.000 0.494 15 G N 1.138 109.678 108.800 -0.433 0.000 2.368 15 G HA2 0.195 4.155 3.960 -0.000 0.000 0.302 15 G HA3 0.195 4.155 3.960 -0.000 0.000 0.302 15 G C -1.170 173.634 174.900 -0.159 0.000 1.329 15 G CA -0.467 44.360 45.100 -0.454 0.000 0.935 15 G HN 0.443 nan 8.290 nan 0.000 0.590 16 T N -0.217 114.283 114.554 -0.091 0.000 2.867 16 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 16 T C -0.335 174.379 174.700 0.023 0.000 1.000 16 T CA -0.449 61.671 62.100 0.035 0.000 1.042 16 T CB 1.830 70.724 68.868 0.044 0.000 0.973 16 T HN 0.871 nan 8.240 nan 0.000 0.465 17 V N 3.833 123.775 119.914 0.046 0.000 2.483 17 V HA 0.452 4.571 4.120 -0.000 0.000 0.297 17 V C -0.484 175.634 176.094 0.041 0.000 1.027 17 V CA -0.784 61.538 62.300 0.037 0.000 0.855 17 V CB 1.485 33.330 31.823 0.038 0.000 0.995 17 V HN 0.790 nan 8.190 nan 0.000 0.424 18 I N 4.307 124.899 120.570 0.037 0.000 2.330 18 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 18 I C -0.434 175.715 176.117 0.053 0.000 1.025 18 I CA -0.022 61.303 61.300 0.041 0.000 1.197 18 I CB 1.123 39.142 38.000 0.032 0.000 1.358 18 I HN 0.497 nan 8.210 nan 0.000 0.467 19 D N 4.480 124.919 120.400 0.064 0.000 2.299 19 D HA 0.235 4.875 4.640 -0.000 0.000 0.243 19 D C 0.036 176.421 176.300 0.142 0.000 0.982 19 D CA -0.365 53.684 54.000 0.082 0.000 0.924 19 D CB 1.086 41.923 40.800 0.061 0.000 1.238 19 D HN 0.558 nan 8.370 nan 0.000 0.484 20 H N 0.973 120.059 119.070 0.027 0.000 2.514 20 H HA -0.173 4.383 4.556 -0.000 0.000 0.318 20 H C -0.541 174.809 175.328 0.037 0.000 0.994 20 H CA -0.139 55.926 56.048 0.030 0.000 1.056 20 H CB -0.797 28.980 29.762 0.025 0.000 1.621 20 H HN 0.252 nan 8.280 nan 0.000 0.360 21 I N 5.028 125.732 120.570 0.224 0.000 2.353 21 I HA 0.112 4.282 4.170 -0.000 0.000 0.293 21 I C -1.291 174.938 176.117 0.187 0.000 0.992 21 I CA -2.291 59.089 61.300 0.133 0.000 1.268 21 I CB 1.387 39.456 38.000 0.116 0.000 1.387 21 I HN 0.275 nan 8.210 nan 0.000 0.478 22 P HA -0.224 nan 4.420 nan 0.000 0.217 22 P C -0.510 176.888 177.300 0.163 0.000 0.848 22 P CA 1.422 64.590 63.100 0.113 0.000 1.049 22 P CB 0.233 31.971 31.700 0.063 0.000 0.690 23 A N -3.768 119.123 122.820 0.118 0.000 2.594 23 A HA 0.374 4.693 4.320 -0.000 0.000 0.301 23 A C -0.601 177.035 177.584 0.086 0.000 1.022 23 A CA -0.304 51.791 52.037 0.097 0.000 0.738 23 A CB 0.445 19.492 19.000 0.079 0.000 1.263 23 A HN 0.228 nan 8.150 nan 0.000 0.409 24 Q N -0.337 119.512 119.800 0.081 0.000 2.284 24 Q HA -0.229 4.111 4.340 -0.000 0.000 0.205 24 Q C 0.934 177.007 176.000 0.121 0.000 0.682 24 Q CA 1.963 57.818 55.803 0.087 0.000 1.401 24 Q CB -1.492 27.285 28.738 0.064 0.000 1.643 24 Q HN 0.875 nan 8.270 nan 0.000 0.717 25 I N -1.493 119.152 120.570 0.125 0.000 3.265 25 I HA 0.026 4.196 4.170 -0.000 0.000 0.282 25 I C 2.374 178.564 176.117 0.121 0.000 1.207 25 I CA 1.382 62.762 61.300 0.134 0.000 1.449 25 I CB -1.177 36.912 38.000 0.147 0.000 1.121 25 I HN 0.215 nan 8.210 nan 0.000 0.442 26 G N 0.915 109.793 108.800 0.129 0.000 2.469 26 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 26 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 26 G C 1.660 176.648 174.900 0.147 0.000 1.136 26 G CA 0.560 45.733 45.100 0.123 0.000 0.759 26 G HN 0.286 nan 8.290 nan 0.000 0.562 27 F N 1.541 121.499 119.950 0.013 0.000 2.163 27 F HA 0.125 4.652 4.527 -0.000 0.000 0.297 27 F C 2.581 178.365 175.800 -0.026 0.000 1.094 27 F CA 1.091 59.090 58.000 -0.003 0.000 1.290 27 F CB 0.009 39.008 39.000 -0.002 0.000 1.017 27 F HN -0.088 nan 8.300 nan 0.000 0.483 28 K N 0.772 121.183 120.400 0.018 0.000 1.987 28 K HA -0.211 4.109 4.320 -0.000 0.000 0.216 28 K C 2.223 178.664 176.600 -0.265 0.000 1.051 28 K CA 2.036 58.240 56.287 -0.137 0.000 0.942 28 K CB -1.359 31.087 32.500 -0.089 0.000 0.722 28 K HN 0.353 nan 8.250 nan 0.000 0.444 29 L N 0.624 121.753 121.223 -0.157 0.000 2.081 29 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 29 L C 2.546 179.391 176.870 -0.042 0.000 1.080 29 L CA 0.779 55.598 54.840 -0.035 0.000 0.754 29 L CB -0.580 41.515 42.059 0.059 0.000 0.893 29 L HN 0.076 nan 8.230 nan 0.000 0.433 30 L N -0.548 120.590 121.223 -0.140 0.000 2.056 30 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 30 L C 2.698 179.397 176.870 -0.285 0.000 1.078 30 L CA 1.636 56.368 54.840 -0.179 0.000 0.749 30 L CB -0.760 41.175 42.059 -0.207 0.000 0.901 30 L HN 0.136 nan 8.230 nan 0.000 0.433 31 S N -0.916 114.500 115.700 -0.474 0.000 2.355 31 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 31 S C 1.793 176.195 174.600 -0.330 0.000 1.031 31 S CA 0.851 58.768 58.200 -0.472 0.000 0.993 31 S CB -0.301 62.560 63.200 -0.564 0.000 0.859 31 S HN 0.207 nan 8.310 nan 0.000 0.453 32 L N 0.539 121.522 121.223 -0.400 0.000 2.007 32 L HA 0.236 4.576 4.340 -0.000 0.000 0.205 32 L C 1.285 177.805 176.870 -0.583 0.000 1.073 32 L CA 1.683 56.187 54.840 -0.561 0.000 0.744 32 L CB -0.846 40.705 42.059 -0.847 0.000 0.898 32 L HN 0.277 nan 8.230 nan 0.000 0.435 33 F N -0.138 119.722 119.950 -0.150 0.000 2.664 33 F HA 0.138 4.665 4.527 -0.000 0.000 0.301 33 F C 0.915 176.667 175.800 -0.079 0.000 1.126 33 F CA -0.275 57.669 58.000 -0.094 0.000 1.373 33 F CB -0.411 38.539 39.000 -0.083 0.000 1.042 33 F HN -0.014 nan 8.300 nan 0.000 0.535 34 K N 0.133 120.517 120.400 -0.026 0.000 3.012 34 K HA -0.240 4.080 4.320 -0.000 0.000 0.259 34 K C 0.777 177.378 176.600 0.001 0.000 0.989 34 K CA 0.183 56.452 56.287 -0.030 0.000 0.728 34 K CB -1.921 30.566 32.500 -0.021 0.000 1.260 34 K HN 0.448 nan 8.250 nan 0.000 0.480 35 L N -0.184 121.048 121.223 0.015 0.000 2.456 35 L HA -0.124 4.216 4.340 -0.000 0.000 0.224 35 L C 2.154 179.023 176.870 -0.003 0.000 1.148 35 L CA 1.655 56.504 54.840 0.016 0.000 0.825 35 L CB -0.630 41.442 42.059 0.022 0.000 0.937 35 L HN 0.376 nan 8.230 nan 0.000 0.450 36 T N -3.749 110.794 114.554 -0.018 0.000 3.160 36 T HA -0.028 4.322 4.350 -0.000 0.000 0.257 36 T C 0.994 175.688 174.700 -0.011 0.000 1.147 36 T CA 0.315 62.405 62.100 -0.017 0.000 1.064 36 T CB -0.147 68.701 68.868 -0.033 0.000 0.949 36 T HN 0.357 nan 8.240 nan 0.000 0.526 37 E N 2.593 122.787 120.200 -0.009 0.000 2.434 37 E HA 0.163 4.513 4.350 -0.000 0.000 0.243 37 E C 0.112 176.710 176.600 -0.003 0.000 1.250 37 E CA -0.262 56.135 56.400 -0.006 0.000 1.568 37 E CB 0.168 29.865 29.700 -0.006 0.000 1.435 37 E HN 0.642 nan 8.360 nan 0.000 0.432 38 T N -2.364 112.188 114.554 -0.004 0.000 2.927 38 T HA 0.199 4.548 4.350 -0.000 0.000 0.286 38 T C 0.627 175.323 174.700 -0.005 0.000 1.040 38 T CA -0.861 61.236 62.100 -0.005 0.000 1.010 38 T CB 1.587 70.449 68.868 -0.010 0.000 1.177 38 T HN -0.040 nan 8.240 nan 0.000 0.546 39 D N -1.366 119.030 120.400 -0.007 0.000 2.360 39 D HA 0.047 4.687 4.640 -0.000 0.000 0.210 39 D C 0.324 176.618 176.300 -0.009 0.000 1.047 39 D CA -0.004 53.992 54.000 -0.006 0.000 0.854 39 D CB 0.003 40.800 40.800 -0.005 0.000 0.936 39 D HN 0.307 nan 8.370 nan 0.000 0.514 40 Q N 0.963 120.754 119.800 -0.015 0.000 2.354 40 Q HA 0.246 4.586 4.340 -0.000 0.000 0.244 40 Q C 0.334 176.324 176.000 -0.016 0.000 0.969 40 Q CA -0.236 55.554 55.803 -0.021 0.000 0.885 40 Q CB 1.247 29.964 28.738 -0.035 0.000 1.241 40 Q HN 0.195 nan 8.270 nan 0.000 0.461 41 R N 1.396 121.887 120.500 -0.015 0.000 2.538 41 R HA 0.183 4.523 4.340 -0.000 0.000 0.282 41 R C -0.091 176.202 176.300 -0.012 0.000 1.009 41 R CA 0.437 56.532 56.100 -0.009 0.000 1.063 41 R CB 0.130 30.427 30.300 -0.005 0.000 0.945 41 R HN 0.451 nan 8.270 nan 0.000 0.414 42 I N 1.434 122.002 120.570 -0.004 0.000 2.545 42 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 42 I C -0.153 175.968 176.117 0.007 0.000 1.040 42 I CA -0.559 60.741 61.300 -0.001 0.000 1.068 42 I CB 2.510 40.512 38.000 0.003 0.000 1.251 42 I HN 0.457 nan 8.210 nan 0.000 0.424 43 T N 6.439 120.998 114.554 0.009 0.000 2.841 43 T HA 0.702 5.052 4.350 -0.000 0.000 0.283 43 T C -0.441 174.272 174.700 0.021 0.000 1.000 43 T CA -0.370 61.739 62.100 0.014 0.000 0.977 43 T CB 1.460 70.333 68.868 0.009 0.000 0.979 43 T HN 0.266 nan 8.240 nan 0.000 0.446 44 I N 1.417 122.004 120.570 0.029 0.000 2.608 44 I HA 0.701 4.871 4.170 -0.000 0.000 0.295 44 I C 0.308 176.446 176.117 0.034 0.000 1.049 44 I CA -0.989 60.336 61.300 0.041 0.000 1.063 44 I CB 2.399 40.436 38.000 0.062 0.000 1.248 44 I HN 0.735 nan 8.210 nan 0.000 0.424 45 G N 5.617 114.438 108.800 0.035 0.000 2.666 45 G HA2 0.712 4.671 3.960 -0.000 0.000 0.303 45 G HA3 0.712 4.671 3.960 -0.000 0.000 0.303 45 G C -1.623 173.297 174.900 0.033 0.000 1.412 45 G CA -0.325 44.790 45.100 0.026 0.000 0.979 45 G HN 0.234 nan 8.290 nan 0.000 0.507 46 L N 2.165 123.404 121.223 0.027 0.000 2.362 46 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 46 L C 0.172 177.052 176.870 0.017 0.000 0.998 46 L CA -0.856 54.002 54.840 0.030 0.000 0.820 46 L CB 1.399 43.473 42.059 0.025 0.000 1.270 46 L HN 0.660 nan 8.230 nan 0.000 0.415 47 N N 2.992 121.705 118.700 0.022 0.000 2.726 47 N HA -0.186 4.554 4.740 -0.000 0.000 0.253 47 N C -0.985 174.525 175.510 0.001 0.000 1.059 47 N CA 0.615 53.672 53.050 0.013 0.000 0.701 47 N CB -1.110 37.381 38.487 0.007 0.000 0.899 47 N HN 0.438 nan 8.380 nan 0.000 0.548 48 L N 0.488 121.708 121.223 -0.004 0.000 2.360 48 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 48 L C -1.695 175.155 176.870 -0.034 0.000 1.057 48 L CA -1.651 53.179 54.840 -0.017 0.000 0.803 48 L CB 1.339 43.388 42.059 -0.018 0.000 1.207 48 L HN -0.030 nan 8.230 nan 0.000 0.445 49 P HA 0.214 nan 4.420 nan 0.000 0.285 49 P C -0.610 176.661 177.300 -0.049 0.000 1.269 49 P CA -0.444 62.628 63.100 -0.047 0.000 0.844 49 P CB 1.861 33.542 31.700 -0.033 0.000 1.094 50 S N -0.730 114.933 115.700 -0.062 0.000 3.862 50 S HA 0.183 4.652 4.470 -0.000 0.000 0.287 50 S C -0.400 174.153 174.600 -0.078 0.000 1.094 50 S CA -0.360 57.806 58.200 -0.055 0.000 0.800 50 S CB -2.282 60.896 63.200 -0.037 0.000 0.784 50 S HN 0.976 nan 8.310 nan 0.000 0.665 51 G N 0.341 109.069 108.800 -0.120 0.000 2.716 51 G HA2 0.520 4.480 3.960 -0.000 0.000 0.299 51 G HA3 0.520 4.480 3.960 -0.000 0.000 0.299 51 G C -1.454 173.336 174.900 -0.183 0.000 1.450 51 G CA -0.568 44.425 45.100 -0.177 0.000 0.968 51 G HN 0.210 nan 8.290 nan 0.000 0.566 52 E N 1.168 121.317 120.200 -0.084 0.000 2.180 52 E HA 0.547 4.897 4.350 -0.000 0.000 0.283 52 E C 0.412 177.034 176.600 0.036 0.000 1.061 52 E CA -0.367 56.017 56.400 -0.026 0.000 0.861 52 E CB 1.587 31.296 29.700 0.015 0.000 1.056 52 E HN 0.564 nan 8.360 nan 0.000 0.407 53 M N 1.394 120.995 119.600 0.002 0.000 4.925 53 M HA -0.054 4.426 4.480 -0.000 0.000 0.598 53 M C 0.652 176.946 176.300 -0.011 0.000 2.026 53 M CA 1.200 56.526 55.300 0.042 0.000 0.675 53 M CB -0.841 31.854 32.600 0.158 0.000 2.867 53 M HN 0.590 nan 8.290 nan 0.000 0.728 54 G N 1.638 110.402 108.800 -0.059 0.000 5.356 54 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.309 54 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.309 54 G C 0.038 174.896 174.900 -0.070 0.000 1.451 54 G CA 0.381 45.451 45.100 -0.050 0.000 0.978 54 G HN 0.909 nan 8.290 nan 0.000 0.771 55 R N 1.714 122.193 120.500 -0.035 0.000 2.401 55 R HA 0.560 4.900 4.340 -0.000 0.000 0.299 55 R C 0.171 176.464 176.300 -0.013 0.000 1.064 55 R CA 0.571 56.662 56.100 -0.015 0.000 1.000 55 R CB 0.452 30.763 30.300 0.018 0.000 0.973 55 R HN 0.881 nan 8.270 nan 0.000 0.438 56 K N 0.973 121.366 120.400 -0.012 0.000 2.578 56 K HA 0.424 4.743 4.320 -0.000 0.000 0.287 56 K C -1.742 174.892 176.600 0.056 0.000 1.010 56 K CA -1.105 55.203 56.287 0.035 0.000 0.889 56 K CB 1.574 34.010 32.500 -0.108 0.000 1.514 56 K HN 0.353 nan 8.250 nan 0.000 0.424 57 D N 0.512 120.969 120.400 0.097 0.000 2.340 57 D HA 0.605 5.245 4.640 -0.000 0.000 0.240 57 D C -1.224 175.122 176.300 0.078 0.000 1.001 57 D CA -0.492 53.556 54.000 0.080 0.000 0.888 57 D CB 2.000 42.858 40.800 0.096 0.000 1.310 57 D HN 0.566 nan 8.370 nan 0.000 0.474 58 L N 0.662 121.921 121.223 0.060 0.000 2.466 58 L HA 0.647 4.987 4.340 -0.000 0.000 0.258 58 L C -1.785 175.113 176.870 0.046 0.000 0.973 58 L CA -0.600 54.271 54.840 0.052 0.000 0.826 58 L CB 1.758 43.838 42.059 0.034 0.000 1.372 58 L HN 0.378 nan 8.230 nan 0.000 0.409 59 I N 3.458 124.052 120.570 0.041 0.000 2.499 59 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 59 I C -0.936 175.194 176.117 0.023 0.000 1.048 59 I CA -0.603 60.717 61.300 0.033 0.000 1.062 59 I CB 2.167 40.188 38.000 0.035 0.000 1.238 59 I HN 0.520 nan 8.210 nan 0.000 0.426 60 K N 7.364 127.772 120.400 0.015 0.000 2.425 60 K HA 0.646 4.966 4.320 -0.000 0.000 0.259 60 K C -1.187 175.408 176.600 -0.008 0.000 0.978 60 K CA -0.445 55.845 56.287 0.005 0.000 0.883 60 K CB 1.945 34.449 32.500 0.007 0.000 1.110 60 K HN 0.448 nan 8.250 nan 0.000 0.436 61 I N 3.237 123.792 120.570 -0.024 0.000 2.382 61 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 61 I C 0.264 176.330 176.117 -0.085 0.000 1.002 61 I CA -0.788 60.487 61.300 -0.043 0.000 1.135 61 I CB 1.504 39.480 38.000 -0.040 0.000 1.288 61 I HN 0.578 nan 8.210 nan 0.000 0.448 62 E N 5.174 125.324 120.200 -0.084 0.000 2.318 62 E HA 0.370 4.720 4.350 -0.000 0.000 0.265 62 E C -0.036 176.458 176.600 -0.177 0.000 1.069 62 E CA -0.660 55.664 56.400 -0.125 0.000 0.893 62 E CB 0.578 30.236 29.700 -0.071 0.000 1.076 62 E HN 0.543 nan 8.360 nan 0.000 0.414 63 N N -0.661 117.874 118.700 -0.275 0.000 2.765 63 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 63 N C -1.117 174.212 175.510 -0.301 0.000 1.063 63 N CA 1.736 54.613 53.050 -0.288 0.000 0.862 63 N CB -1.505 36.901 38.487 -0.135 0.000 1.145 63 N HN 0.640 nan 8.380 nan 0.000 0.581 64 T N 0.197 114.546 114.554 -0.343 0.000 2.829 64 T HA 0.688 5.038 4.350 -0.000 0.000 0.280 64 T C -0.303 174.236 174.700 -0.267 0.000 0.999 64 T CA -0.377 61.608 62.100 -0.192 0.000 0.983 64 T CB 1.299 70.111 68.868 -0.094 0.000 0.968 64 T HN 0.047 nan 8.240 nan 0.000 0.446 65 F N 1.808 121.757 119.950 -0.002 0.000 2.529 65 F HA 0.533 5.060 4.527 -0.000 0.000 0.320 65 F C -0.215 175.579 175.800 -0.010 0.000 1.118 65 F CA -1.234 56.764 58.000 -0.004 0.000 0.915 65 F CB 1.493 40.491 39.000 -0.003 0.000 1.161 65 F HN 0.177 nan 8.300 nan 0.000 0.445 66 L N 2.415 123.740 121.223 0.171 0.000 2.312 66 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 66 L C 0.490 177.389 176.870 0.048 0.000 1.070 66 L CA -0.501 54.381 54.840 0.071 0.000 0.805 66 L CB 1.570 43.642 42.059 0.021 0.000 1.174 66 L HN 0.604 nan 8.230 nan 0.000 0.434 67 S N 1.081 116.795 115.700 0.024 0.000 2.608 67 S HA 0.050 4.520 4.470 -0.000 0.000 0.261 67 S C 1.048 175.641 174.600 -0.010 0.000 1.314 67 S CA -0.365 57.838 58.200 0.006 0.000 0.992 67 S CB 0.934 64.137 63.200 0.006 0.000 0.935 67 S HN 0.687 nan 8.310 nan 0.000 0.564 68 E N 1.398 121.589 120.200 -0.014 0.000 2.070 68 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 68 E C 1.629 178.216 176.600 -0.022 0.000 1.004 68 E CA 1.985 58.374 56.400 -0.018 0.000 0.805 68 E CB -0.215 29.475 29.700 -0.016 0.000 0.744 68 E HN 0.786 nan 8.360 nan 0.000 0.451 69 D N 0.348 120.737 120.400 -0.018 0.000 2.224 69 D HA -0.169 4.471 4.640 -0.000 0.000 0.205 69 D C 1.651 177.926 176.300 -0.042 0.000 0.965 69 D CA 0.860 54.849 54.000 -0.019 0.000 0.852 69 D CB -0.431 40.366 40.800 -0.005 0.000 0.947 69 D HN 0.260 nan 8.370 nan 0.000 0.494 70 Q N 0.337 120.104 119.800 -0.054 0.000 2.123 70 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 70 Q C 2.537 178.443 176.000 -0.157 0.000 0.966 70 Q CA 0.733 56.469 55.803 -0.111 0.000 0.845 70 Q CB 0.131 28.820 28.738 -0.082 0.000 0.907 70 Q HN 0.156 nan 8.270 nan 0.000 0.439 71 V N 1.656 121.515 119.914 -0.092 0.000 2.287 71 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 71 V C 1.359 177.403 176.094 -0.083 0.000 1.053 71 V CA 2.135 64.388 62.300 -0.077 0.000 1.027 71 V CB -0.430 31.370 31.823 -0.038 0.000 0.646 71 V HN 0.336 nan 8.190 nan 0.000 0.447 72 D N -0.842 119.521 120.400 -0.062 0.000 2.310 72 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 72 D C 2.266 178.539 176.300 -0.044 0.000 0.965 72 D CA 0.542 54.517 54.000 -0.042 0.000 0.879 72 D CB -0.190 40.596 40.800 -0.023 0.000 0.921 72 D HN 0.397 nan 8.370 nan 0.000 0.510 73 Q N -0.155 119.581 119.800 -0.107 0.000 2.369 73 Q HA 0.020 4.359 4.340 -0.000 0.000 0.206 73 Q C 2.248 178.223 176.000 -0.042 0.000 0.963 73 Q CA 0.292 56.038 55.803 -0.095 0.000 0.894 73 Q CB 0.136 28.695 28.738 -0.299 0.000 0.965 73 Q HN 0.430 nan 8.270 nan 0.000 0.475 74 L N -0.295 120.862 121.223 -0.111 0.000 2.109 74 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 74 L C 2.450 179.420 176.870 0.168 0.000 1.086 74 L CA 0.740 55.609 54.840 0.049 0.000 0.760 74 L CB -0.865 41.178 42.059 -0.027 0.000 0.910 74 L HN 0.063 nan 8.230 nan 0.000 0.437 75 A N 0.599 123.452 122.820 0.055 0.000 1.954 75 A HA -0.268 4.051 4.320 -0.000 0.000 0.222 75 A C 2.248 179.810 177.584 -0.035 0.000 1.199 75 A CA 1.894 53.936 52.037 0.009 0.000 0.657 75 A CB -0.741 18.249 19.000 -0.017 0.000 0.823 75 A HN 0.322 nan 8.150 nan 0.000 0.463 76 L N -2.176 118.981 121.223 -0.109 0.000 2.141 76 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 76 L C 2.312 178.956 176.870 -0.376 0.000 1.094 76 L CA 1.826 56.477 54.840 -0.315 0.000 0.763 76 L CB -1.345 40.403 42.059 -0.519 0.000 0.908 76 L HN 0.611 nan 8.230 nan 0.000 0.437 77 Y N -0.491 119.851 120.300 0.069 0.000 2.239 77 Y HA 0.259 4.809 4.550 -0.000 0.000 0.293 77 Y C 1.469 177.394 175.900 0.042 0.000 1.126 77 Y CA 0.488 58.631 58.100 0.072 0.000 1.128 77 Y CB -0.322 38.207 38.460 0.114 0.000 1.066 77 Y HN 0.050 nan 8.280 nan 0.000 0.516 78 A N 0.520 123.456 122.820 0.193 0.000 2.842 78 A HA 0.450 4.770 4.320 -0.000 0.000 0.339 78 A C -2.329 175.274 177.584 0.032 0.000 1.177 78 A CA -1.229 50.861 52.037 0.087 0.000 0.797 78 A CB 0.122 19.178 19.000 0.095 0.000 1.094 78 A HN 0.075 nan 8.150 nan 0.000 0.474 79 P HA -0.040 nan 4.420 nan 0.000 0.231 79 P C 0.721 178.002 177.300 -0.032 0.000 1.168 79 P CA 1.041 64.129 63.100 -0.021 0.000 0.779 79 P CB 0.320 32.000 31.700 -0.033 0.000 0.844 80 Q N -0.729 119.037 119.800 -0.056 0.000 2.189 80 Q HA 0.366 4.706 4.340 -0.000 0.000 0.221 80 Q C 0.057 176.029 176.000 -0.046 0.000 0.848 80 Q CA -0.541 55.224 55.803 -0.064 0.000 1.007 80 Q CB 0.416 29.086 28.738 -0.114 0.000 1.116 80 Q HN 0.084 nan 8.270 nan 0.000 0.481 81 A N 0.858 123.666 122.820 -0.020 0.000 2.477 81 A HA 0.300 4.619 4.320 -0.000 0.000 0.246 81 A C 0.087 177.684 177.584 0.023 0.000 1.078 81 A CA 0.246 52.292 52.037 0.015 0.000 0.770 81 A CB 0.420 19.433 19.000 0.022 0.000 1.011 81 A HN 0.094 nan 8.150 nan 0.000 0.494 82 T N 2.123 116.703 114.554 0.043 0.000 2.794 82 T HA 0.473 4.823 4.350 -0.000 0.000 0.280 82 T C -0.330 174.392 174.700 0.037 0.000 0.987 82 T CA -0.335 61.788 62.100 0.038 0.000 0.993 82 T CB 1.211 70.107 68.868 0.047 0.000 0.939 82 T HN 0.402 nan 8.240 nan 0.000 0.449 83 V N 5.061 124.993 119.914 0.030 0.000 2.257 83 V HA 0.292 4.412 4.120 -0.000 0.000 0.269 83 V C 0.054 176.175 176.094 0.045 0.000 1.040 83 V CA -1.094 61.226 62.300 0.034 0.000 0.813 83 V CB 0.108 31.944 31.823 0.020 0.000 1.065 83 V HN 0.763 nan 8.190 nan 0.000 0.457 84 N N 3.751 122.484 118.700 0.055 0.000 2.499 84 N HA 0.342 5.082 4.740 -0.000 0.000 0.281 84 N C -0.106 175.465 175.510 0.101 0.000 1.098 84 N CA -0.402 52.687 53.050 0.065 0.000 0.979 84 N CB 1.928 40.450 38.487 0.059 0.000 1.121 84 N HN 0.533 nan 8.380 nan 0.000 0.466 85 R N 2.386 122.954 120.500 0.115 0.000 2.229 85 R HA 0.408 4.748 4.340 -0.000 0.000 0.332 85 R C -0.939 175.494 176.300 0.221 0.000 0.989 85 R CA -0.459 55.763 56.100 0.203 0.000 0.842 85 R CB 0.230 30.581 30.300 0.085 0.000 1.119 85 R HN 0.441 nan 8.270 nan 0.000 0.456 86 I N 3.238 123.992 120.570 0.307 0.000 2.412 86 I HA 0.331 4.501 4.170 -0.000 0.000 0.296 86 I C -0.491 175.806 176.117 0.299 0.000 0.987 86 I CA -0.178 61.256 61.300 0.224 0.000 1.180 86 I CB 1.838 39.923 38.000 0.143 0.000 1.340 86 I HN 0.548 nan 8.210 nan 0.000 0.455 87 D N 4.575 125.098 120.400 0.205 0.000 2.964 87 D HA 0.223 4.862 4.640 -0.000 0.000 0.234 87 D C -0.374 175.980 176.300 0.090 0.000 1.223 87 D CA -0.454 53.651 54.000 0.174 0.000 0.889 87 D CB 1.383 42.276 40.800 0.155 0.000 1.609 87 D HN 0.504 nan 8.370 nan 0.000 0.523 88 N N 3.235 121.947 118.700 0.020 0.000 2.725 88 N HA -0.295 4.445 4.740 -0.000 0.000 0.251 88 N C -0.358 175.169 175.510 0.029 0.000 1.031 88 N CA 1.033 54.044 53.050 -0.066 0.000 0.720 88 N CB -0.979 37.494 38.487 -0.024 0.000 0.930 88 N HN 0.507 nan 8.380 nan 0.000 0.543 89 Y N -3.899 116.420 120.300 0.031 0.000 4.893 89 Y HA -0.328 4.222 4.550 -0.000 0.000 0.257 89 Y C 0.505 176.421 175.900 0.027 0.000 0.958 89 Y CA 1.500 59.615 58.100 0.024 0.000 1.897 89 Y CB -1.527 36.943 38.460 0.016 0.000 1.352 89 Y HN 0.411 nan 8.280 nan 0.000 0.499 90 E N -0.455 119.855 120.200 0.183 0.000 2.244 90 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 90 E C -0.190 176.469 176.600 0.098 0.000 0.914 90 E CA -0.997 55.472 56.400 0.115 0.000 0.794 90 E CB 2.035 31.788 29.700 0.089 0.000 1.210 90 E HN -0.149 nan 8.360 nan 0.000 0.414 91 V N 2.561 122.520 119.914 0.075 0.000 2.377 91 V HA -0.019 4.101 4.120 -0.000 0.000 0.254 91 V C 0.992 177.118 176.094 0.052 0.000 1.060 91 V CA 0.187 62.527 62.300 0.067 0.000 1.068 91 V CB 0.499 32.352 31.823 0.051 0.000 1.113 91 V HN 0.438 nan 8.190 nan 0.000 0.484 92 V N 5.354 125.300 119.914 0.054 0.000 3.337 92 V HA 0.665 4.785 4.120 -0.000 0.000 0.343 92 V C 0.752 176.849 176.094 0.004 0.000 1.302 92 V CA 0.952 63.267 62.300 0.025 0.000 1.268 92 V CB -0.405 31.431 31.823 0.021 0.000 1.185 92 V HN 0.943 nan 8.190 nan 0.000 0.447 93 G N 0.781 109.590 108.800 0.016 0.000 2.402 93 G HA2 0.356 4.316 3.960 -0.000 0.000 0.301 93 G HA3 0.356 4.316 3.960 -0.000 0.000 0.301 93 G C -1.569 173.342 174.900 0.019 0.000 1.615 93 G CA -0.900 44.202 45.100 0.004 0.000 0.889 93 G HN 0.201 nan 8.290 nan 0.000 0.647 94 K N 0.699 121.107 120.400 0.013 0.000 2.535 94 K HA 0.716 5.036 4.320 -0.000 0.000 0.250 94 K C -0.789 175.817 176.600 0.010 0.000 0.948 94 K CA -0.716 55.582 56.287 0.018 0.000 0.796 94 K CB 2.309 34.820 32.500 0.019 0.000 1.216 94 K HN 0.565 nan 8.250 nan 0.000 0.432 95 S N 1.752 117.459 115.700 0.012 0.000 2.634 95 S HA 0.572 5.042 4.470 -0.000 0.000 0.296 95 S C -0.845 173.758 174.600 0.005 0.000 1.104 95 S CA -1.153 57.049 58.200 0.004 0.000 0.920 95 S CB 1.823 65.022 63.200 -0.001 0.000 1.111 95 S HN 0.384 nan 8.310 nan 0.000 0.493 96 R N 1.319 121.819 120.500 -0.001 0.000 2.740 96 R HA 0.504 4.844 4.340 -0.000 0.000 0.282 96 R C -3.012 173.283 176.300 -0.010 0.000 0.969 96 R CA -2.454 53.645 56.100 -0.002 0.000 0.918 96 R CB 1.095 31.393 30.300 -0.003 0.000 1.175 96 R HN 0.432 nan 8.270 nan 0.000 0.464 97 P HA 0.051 nan 4.420 nan 0.000 0.265 97 P C -0.519 176.770 177.300 -0.019 0.000 1.222 97 P CA 0.220 63.309 63.100 -0.017 0.000 0.767 97 P CB 0.582 32.273 31.700 -0.015 0.000 0.801 98 S N 2.714 118.402 115.700 -0.019 0.000 2.681 98 S HA 0.354 4.824 4.470 -0.000 0.000 0.270 98 S C 0.194 174.780 174.600 -0.023 0.000 1.209 98 S CA -0.699 57.489 58.200 -0.020 0.000 0.988 98 S CB 0.457 63.647 63.200 -0.017 0.000 1.006 98 S HN 0.370 nan 8.310 nan 0.000 0.558 99 L N 3.505 124.712 121.223 -0.027 0.000 2.305 99 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 99 L C -2.056 174.804 176.870 -0.018 0.000 1.085 99 L CA -1.545 53.277 54.840 -0.031 0.000 0.813 99 L CB 0.141 42.174 42.059 -0.043 0.000 1.157 99 L HN 0.417 nan 8.230 nan 0.000 0.436 100 P HA 0.273 nan 4.420 nan 0.000 0.280 100 P C -0.665 176.641 177.300 0.011 0.000 1.272 100 P CA -0.433 62.671 63.100 0.006 0.000 0.819 100 P CB 0.832 32.544 31.700 0.021 0.000 1.122 101 E N -0.356 119.853 120.200 0.016 0.000 2.385 101 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 101 E C 0.615 177.237 176.600 0.037 0.000 1.013 101 E CA 0.383 56.795 56.400 0.019 0.000 0.866 101 E CB 0.216 29.923 29.700 0.012 0.000 0.832 101 E HN 0.270 nan 8.360 nan 0.000 0.500 102 R N 0.815 121.345 120.500 0.050 0.000 2.512 102 R HA 0.359 4.698 4.340 -0.000 0.000 0.291 102 R C -1.428 174.932 176.300 0.099 0.000 1.097 102 R CA -0.315 55.829 56.100 0.074 0.000 0.940 102 R CB 1.164 31.493 30.300 0.048 0.000 1.198 102 R HN 0.003 nan 8.270 nan 0.000 0.429 103 I N 2.983 123.641 120.570 0.148 0.000 2.317 103 I HA 0.145 4.315 4.170 -0.000 0.000 0.286 103 I C -0.177 176.073 176.117 0.221 0.000 1.119 103 I CA -0.435 60.973 61.300 0.180 0.000 1.228 103 I CB 0.739 38.845 38.000 0.176 0.000 1.476 103 I HN 0.430 nan 8.210 nan 0.000 0.514 104 D N 4.409 124.910 120.400 0.169 0.000 2.382 104 D HA 0.110 4.750 4.640 -0.000 0.000 0.245 104 D C 1.022 177.422 176.300 0.166 0.000 1.120 104 D CA 0.784 54.871 54.000 0.146 0.000 0.890 104 D CB 0.603 41.462 40.800 0.098 0.000 1.201 104 D HN 0.444 nan 8.370 nan 0.000 0.433 105 N N 1.603 120.393 118.700 0.151 0.000 2.811 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.211 105 N C 0.744 176.307 175.510 0.089 0.000 0.990 105 N CA 1.104 54.224 53.050 0.116 0.000 1.362 105 N CB -0.774 37.770 38.487 0.096 0.000 0.940 105 N HN 0.325 nan 8.380 nan 0.000 0.572 106 V N 1.236 121.209 119.914 0.097 0.000 3.647 106 V HA 0.290 4.409 4.120 -0.000 0.000 0.279 106 V C 0.695 176.811 176.094 0.038 0.000 1.314 106 V CA 0.446 62.745 62.300 -0.002 0.000 1.125 106 V CB 0.074 31.834 31.823 -0.104 0.000 0.907 106 V HN 0.104 nan 8.190 nan 0.000 0.434 107 L N -0.854 120.438 121.223 0.114 0.000 2.313 107 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 107 L C -0.838 176.131 176.870 0.166 0.000 1.010 107 L CA -0.806 54.075 54.840 0.068 0.000 0.814 107 L CB 2.184 44.166 42.059 -0.130 0.000 1.304 107 L HN -0.248 nan 8.230 nan 0.000 0.441 108 V N 0.277 120.250 119.914 0.098 0.000 2.487 108 V HA 0.190 4.309 4.120 -0.000 0.000 0.298 108 V C -0.243 175.966 176.094 0.191 0.000 1.028 108 V CA -0.855 61.542 62.300 0.161 0.000 0.860 108 V CB 1.732 33.620 31.823 0.108 0.000 0.991 108 V HN 0.893 nan 8.190 nan 0.000 0.427 109 C N 8.814 128.332 119.300 0.363 0.000 2.638 109 C HA 0.215 4.675 4.460 -0.000 0.000 0.410 109 C C -0.081 174.967 174.990 0.097 0.000 1.404 109 C CA -0.761 58.471 59.018 0.356 0.000 1.651 109 C CB 0.193 28.127 27.740 0.323 0.000 2.495 109 C HN 0.832 nan 8.230 nan 0.000 0.606 110 P HA -0.079 nan 4.420 nan 0.000 0.230 110 P C 0.043 177.254 177.300 -0.149 0.000 1.158 110 P CA 0.840 63.736 63.100 -0.341 0.000 0.769 110 P CB -0.258 31.077 31.700 -0.609 0.000 0.807 111 N N 1.052 119.778 118.700 0.044 0.000 2.405 111 N HA 0.005 4.745 4.740 -0.000 0.000 0.260 111 N C 1.072 176.667 175.510 0.142 0.000 1.152 111 N CA 0.123 53.317 53.050 0.240 0.000 0.948 111 N CB 0.426 39.205 38.487 0.487 0.000 1.111 111 N HN -0.125 nan 8.380 nan 0.000 0.485 112 S N 2.801 118.496 115.700 -0.008 0.000 2.442 112 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 112 S C 1.201 175.761 174.600 -0.067 0.000 1.007 112 S CA 0.697 58.792 58.200 -0.175 0.000 0.965 112 S CB -0.256 62.865 63.200 -0.132 0.000 0.773 112 S HN 0.631 nan 8.310 nan 0.000 0.504 113 N N 0.583 119.317 118.700 0.056 0.000 2.314 113 N HA 0.167 4.907 4.740 -0.000 0.000 0.200 113 N C -0.165 175.426 175.510 0.136 0.000 1.135 113 N CA -0.293 52.804 53.050 0.077 0.000 0.835 113 N CB -0.147 38.377 38.487 0.063 0.000 0.989 113 N HN 0.533 nan 8.380 nan 0.000 0.478 114 C N 0.168 119.610 119.300 0.237 0.000 2.637 114 C HA 0.168 4.628 4.460 -0.000 0.000 0.418 114 C C 2.263 177.359 174.990 0.177 0.000 1.319 114 C CA -0.747 58.402 59.018 0.219 0.000 1.949 114 C CB -0.917 26.986 27.740 0.272 0.000 2.639 114 C HN 0.467 nan 8.230 nan 0.000 0.594 115 I N 4.627 125.228 120.570 0.050 0.000 2.454 115 I HA -0.124 4.046 4.170 -0.000 0.000 0.254 115 I C 2.560 178.597 176.117 -0.134 0.000 1.156 115 I CA 2.383 63.663 61.300 -0.032 0.000 1.433 115 I CB -0.267 37.688 38.000 -0.075 0.000 1.082 115 I HN 0.933 nan 8.210 nan 0.000 0.432 116 S N -0.347 115.199 115.700 -0.257 0.000 2.380 116 S HA -0.354 4.116 4.470 -0.000 0.000 0.229 116 S C 1.999 176.413 174.600 -0.310 0.000 1.043 116 S CA 1.883 59.842 58.200 -0.402 0.000 1.038 116 S CB -1.311 61.666 63.200 -0.372 0.000 0.872 116 S HN 0.642 nan 8.310 nan 0.000 0.456 117 H N 2.442 121.481 119.070 -0.052 0.000 2.289 117 H HA 0.050 4.606 4.556 -0.000 0.000 0.294 117 H C 2.427 177.733 175.328 -0.037 0.000 1.095 117 H CA 1.769 57.801 56.048 -0.027 0.000 1.256 117 H CB -0.564 29.192 29.762 -0.011 0.000 1.359 117 H HN 0.619 nan 8.280 nan 0.000 0.487 118 A N 0.380 123.233 122.820 0.056 0.000 2.235 118 A HA 0.007 4.327 4.320 -0.000 0.000 0.208 118 A C 0.466 178.033 177.584 -0.029 0.000 1.172 118 A CA 0.433 52.480 52.037 0.016 0.000 0.786 118 A CB 0.217 19.225 19.000 0.014 0.000 0.804 118 A HN 0.267 nan 8.150 nan 0.000 0.479 119 E N -0.484 119.673 120.200 -0.072 0.000 2.359 119 E HA 0.294 4.644 4.350 -0.000 0.000 0.266 119 E C -2.452 174.097 176.600 -0.086 0.000 0.920 119 E CA -2.101 54.246 56.400 -0.089 0.000 0.788 119 E CB 0.779 30.398 29.700 -0.136 0.000 1.279 119 E HN -0.062 nan 8.360 nan 0.000 0.438 120 P HA -0.018 nan 4.420 nan 0.000 0.311 120 P C 0.063 177.334 177.300 -0.048 0.000 1.543 120 P CA 0.438 63.510 63.100 -0.047 0.000 0.766 120 P CB -0.663 31.019 31.700 -0.031 0.000 1.711 121 V N -3.616 116.250 119.914 -0.079 0.000 2.555 121 V HA 0.530 4.650 4.120 -0.000 0.000 0.302 121 V C 0.146 176.243 176.094 0.004 0.000 1.038 121 V CA -0.987 61.285 62.300 -0.047 0.000 0.887 121 V CB 1.903 33.604 31.823 -0.203 0.000 0.991 121 V HN -0.099 nan 8.190 nan 0.000 0.434 122 S N 3.205 118.944 115.700 0.066 0.000 2.548 122 S HA 0.418 4.888 4.470 -0.000 0.000 0.277 122 S C 0.664 175.342 174.600 0.129 0.000 1.315 122 S CA -0.201 58.045 58.200 0.076 0.000 1.050 122 S CB 0.892 64.137 63.200 0.074 0.000 0.918 122 S HN 1.296 nan 8.310 nan 0.000 0.497 123 S N 2.303 118.073 115.700 0.116 0.000 2.576 123 S HA 0.496 4.966 4.470 -0.000 0.000 0.272 123 S C 0.077 174.731 174.600 0.090 0.000 1.352 123 S CA -0.628 57.648 58.200 0.127 0.000 1.021 123 S CB 0.862 64.180 63.200 0.197 0.000 0.887 123 S HN 0.620 nan 8.310 nan 0.000 0.542 124 S N 0.495 116.145 115.700 -0.083 0.000 2.543 124 S HA 0.652 5.122 4.470 -0.000 0.000 0.273 124 S C -1.995 172.410 174.600 -0.324 0.000 1.152 124 S CA -0.769 57.388 58.200 -0.072 0.000 0.910 124 S CB 0.320 63.439 63.200 -0.134 0.000 1.105 124 S HN 0.587 nan 8.310 nan 0.000 0.465 125 F N 2.329 122.292 119.950 0.022 0.000 2.561 125 F HA 0.686 5.213 4.527 -0.000 0.000 0.313 125 F C 0.392 176.204 175.800 0.021 0.000 1.126 125 F CA -0.630 57.392 58.000 0.037 0.000 0.918 125 F CB 1.992 41.036 39.000 0.073 0.000 1.199 125 F HN 0.715 nan 8.300 nan 0.000 0.444 126 A N 3.095 126.014 122.820 0.166 0.000 2.362 126 A HA 0.653 4.973 4.320 -0.000 0.000 0.276 126 A C -0.563 177.090 177.584 0.116 0.000 1.153 126 A CA -0.453 51.644 52.037 0.100 0.000 0.813 126 A CB 0.235 19.262 19.000 0.046 0.000 1.081 126 A HN 0.545 nan 8.150 nan 0.000 0.507 127 V N 3.339 123.300 119.914 0.078 0.000 2.567 127 V HA 0.724 4.844 4.120 -0.000 0.000 0.289 127 V C 0.174 176.279 176.094 0.019 0.000 1.049 127 V CA -0.361 61.966 62.300 0.045 0.000 0.969 127 V CB 1.038 32.873 31.823 0.020 0.000 0.995 127 V HN 1.160 nan 8.190 nan 0.000 0.471 128 R N 2.565 123.067 120.500 0.004 0.000 2.629 128 R HA 0.746 5.086 4.340 -0.000 0.000 0.266 128 R C -1.051 175.237 176.300 -0.020 0.000 1.051 128 R CA -1.052 55.044 56.100 -0.006 0.000 0.895 128 R CB 1.068 31.371 30.300 0.005 0.000 1.246 128 R HN 0.601 nan 8.270 nan 0.000 0.459 129 K N 0.945 121.331 120.400 -0.023 0.000 5.560 129 K HA -0.129 4.191 4.320 -0.000 0.000 0.669 129 K C -1.364 175.208 176.600 -0.046 0.000 2.466 129 K CA -0.046 56.225 56.287 -0.027 0.000 1.913 129 K CB 0.314 32.802 32.500 -0.020 0.000 2.891 129 K HN 0.805 nan 8.250 nan 0.000 0.152 130 R N 2.486 122.962 120.500 -0.040 0.000 2.407 130 R HA 0.489 4.829 4.340 -0.000 0.000 0.303 130 R C 1.104 177.373 176.300 -0.052 0.000 0.981 130 R CA 0.866 56.935 56.100 -0.051 0.000 0.905 130 R CB 1.183 31.461 30.300 -0.037 0.000 1.099 130 R HN 0.926 nan 8.270 nan 0.000 0.459 131 A N 3.600 126.376 122.820 -0.073 0.000 1.473 131 A HA -0.500 3.820 4.320 -0.000 0.000 0.223 131 A C 1.451 179.011 177.584 -0.040 0.000 0.365 131 A CA 2.612 54.611 52.037 -0.064 0.000 1.096 131 A CB -2.134 16.845 19.000 -0.036 0.000 1.465 131 A HN 1.018 nan 8.150 nan 0.000 0.719 132 N N 0.306 118.995 118.700 -0.018 0.000 2.036 132 N HA 0.086 4.826 4.740 -0.000 0.000 0.195 132 N C 0.498 176.027 175.510 0.032 0.000 1.037 132 N CA 2.189 55.243 53.050 0.007 0.000 0.855 132 N CB -0.168 38.321 38.487 0.004 0.000 1.033 132 N HN 0.951 nan 8.380 nan 0.000 0.423 133 D N -1.971 118.438 120.400 0.015 0.000 2.837 133 D HA 0.411 5.050 4.640 -0.000 0.000 0.220 133 D C -1.733 174.550 176.300 -0.029 0.000 1.236 133 D CA -0.598 53.434 54.000 0.053 0.000 0.838 133 D CB 1.433 42.275 40.800 0.069 0.000 1.647 133 D HN 0.191 nan 8.370 nan 0.000 0.486 134 I N 2.072 122.593 120.570 -0.083 0.000 2.389 134 I HA 0.637 4.807 4.170 -0.000 0.000 0.288 134 I C -0.160 175.961 176.117 0.006 0.000 0.999 134 I CA -0.979 60.227 61.300 -0.158 0.000 1.129 134 I CB 1.829 39.537 38.000 -0.487 0.000 1.288 134 I HN 0.458 nan 8.210 nan 0.000 0.444 135 A N 7.417 130.250 122.820 0.022 0.000 2.276 135 A HA 0.742 5.062 4.320 -0.000 0.000 0.316 135 A C -0.928 176.701 177.584 0.076 0.000 1.229 135 A CA -0.408 51.668 52.037 0.065 0.000 0.851 135 A CB 0.641 19.668 19.000 0.044 0.000 1.165 135 A HN 0.524 nan 8.150 nan 0.000 0.513 136 L N 2.475 123.776 121.223 0.131 0.000 2.294 136 L HA 0.440 4.779 4.340 -0.000 0.000 0.283 136 L C 0.257 177.356 176.870 0.381 0.000 1.015 136 L CA 0.007 54.965 54.840 0.196 0.000 0.831 136 L CB 1.262 43.340 42.059 0.031 0.000 1.217 136 L HN 0.754 nan 8.230 nan 0.000 0.420 137 K N 3.121 123.737 120.400 0.361 0.000 2.293 137 K HA 0.327 4.647 4.320 -0.000 0.000 0.267 137 K C -0.501 176.234 176.600 0.224 0.000 1.010 137 K CA -0.484 55.959 56.287 0.259 0.000 0.875 137 K CB 1.085 33.638 32.500 0.089 0.000 1.106 137 K HN 0.693 nan 8.250 nan 0.000 0.450 138 C N 4.995 124.373 119.300 0.129 0.000 2.653 138 C HA 0.069 4.529 4.460 -0.000 0.000 0.421 138 C C 1.854 176.675 174.990 -0.281 0.000 1.334 138 C CA -0.004 58.775 59.018 -0.400 0.000 1.885 138 C CB -0.142 27.496 27.740 -0.170 0.000 2.645 138 C HN 1.137 nan 8.230 nan 0.000 0.601 139 K N 3.064 123.194 120.400 -0.449 0.000 2.057 139 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 139 K C 1.093 177.442 176.600 -0.418 0.000 1.049 139 K CA 2.156 58.173 56.287 -0.450 0.000 0.931 139 K CB -0.212 31.885 32.500 -0.673 0.000 0.714 139 K HN 0.885 nan 8.250 nan 0.000 0.440 140 Y N 0.183 120.399 120.300 -0.140 0.000 2.177 140 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 140 Y C 2.704 178.576 175.900 -0.047 0.000 1.117 140 Y CA 1.078 59.128 58.100 -0.084 0.000 1.114 140 Y CB -0.706 37.700 38.460 -0.090 0.000 1.017 140 Y HN 0.378 nan 8.280 nan 0.000 0.505 141 C N -0.175 119.193 119.300 0.114 0.000 2.562 141 C HA 0.186 4.646 4.460 -0.000 0.000 0.266 141 C C 0.861 175.871 174.990 0.033 0.000 1.382 141 C CA -0.052 59.019 59.018 0.087 0.000 1.742 141 C CB -1.500 26.322 27.740 0.136 0.000 1.812 141 C HN 0.661 nan 8.230 nan 0.000 0.559 142 E N -0.050 120.145 120.200 -0.008 0.000 2.722 142 E HA -0.170 4.180 4.350 -0.000 0.000 0.265 142 E C -0.493 176.077 176.600 -0.051 0.000 1.081 142 E CA 0.648 57.026 56.400 -0.037 0.000 0.781 142 E CB -0.820 28.860 29.700 -0.033 0.000 1.372 142 E HN 0.691 nan 8.360 nan 0.000 0.423 143 K N 1.104 121.468 120.400 -0.059 0.000 2.172 143 K HA 0.336 4.656 4.320 -0.000 0.000 0.276 143 K C 0.061 176.455 176.600 -0.344 0.000 1.013 143 K CA -0.406 55.745 56.287 -0.226 0.000 0.913 143 K CB 1.485 33.830 32.500 -0.259 0.000 1.055 143 K HN 0.054 nan 8.250 nan 0.000 0.461 144 E N 1.886 121.838 120.200 -0.412 0.000 2.249 144 E HA 0.418 4.768 4.350 -0.000 0.000 0.280 144 E C -1.327 174.998 176.600 -0.459 0.000 1.016 144 E CA -0.265 55.982 56.400 -0.256 0.000 0.830 144 E CB 0.504 30.125 29.700 -0.133 0.000 1.081 144 E HN 0.288 nan 8.360 nan 0.000 0.395 145 F N 1.390 121.403 119.950 0.105 0.000 2.599 145 F HA 0.346 4.874 4.527 0.000 0.000 0.311 145 F C 0.137 175.968 175.800 0.051 0.000 1.076 145 F CA -1.101 56.943 58.000 0.073 0.000 0.937 145 F CB 2.044 41.089 39.000 0.075 0.000 1.282 145 F HN 0.276 nan 8.300 nan 0.000 0.460 146 S N 1.308 117.153 115.700 0.241 0.000 2.549 146 S HA 0.040 4.510 4.470 -0.000 0.000 0.279 146 S C 1.392 176.075 174.600 0.139 0.000 1.321 146 S CA -0.466 57.831 58.200 0.161 0.000 1.054 146 S CB 0.173 63.431 63.200 0.096 0.000 0.899 146 S HN 0.820 nan 8.310 nan 0.000 0.497 147 H N 4.791 123.862 119.070 0.002 0.000 2.460 147 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 147 H C 1.116 176.405 175.328 -0.065 0.000 1.103 147 H CA 2.001 58.013 56.048 -0.061 0.000 1.292 147 H CB -0.532 29.181 29.762 -0.081 0.000 1.376 147 H HN 0.592 nan 8.280 nan 0.000 0.531 148 N N 0.968 119.420 118.700 -0.413 0.000 2.104 148 N HA -0.119 4.620 4.740 -0.000 0.000 0.190 148 N C 2.217 177.624 175.510 -0.172 0.000 1.024 148 N CA 1.800 54.633 53.050 -0.362 0.000 0.853 148 N CB -0.510 37.831 38.487 -0.244 0.000 1.008 148 N HN 0.331 nan 8.380 nan 0.000 0.424 149 V N -0.187 119.671 119.914 -0.093 0.000 2.535 149 V HA -0.027 4.093 4.120 -0.000 0.000 0.246 149 V C 2.269 178.281 176.094 -0.136 0.000 1.045 149 V CA 0.758 63.009 62.300 -0.082 0.000 1.058 149 V CB -0.582 31.227 31.823 -0.024 0.000 0.689 149 V HN 0.058 nan 8.190 nan 0.000 0.461 150 V N -0.223 119.593 119.914 -0.162 0.000 2.427 150 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 150 V C 1.751 177.743 176.094 -0.171 0.000 1.051 150 V CA 1.436 63.592 62.300 -0.239 0.000 1.048 150 V CB -0.413 31.207 31.823 -0.338 0.000 0.666 150 V HN 0.443 nan 8.190 nan 0.000 0.456 151 L N -0.044 121.099 121.223 -0.135 0.000 2.998 151 L HA 0.383 4.723 4.340 -0.000 0.000 0.234 151 L C 1.038 177.868 176.870 -0.066 0.000 1.350 151 L CA 0.510 55.298 54.840 -0.086 0.000 1.202 151 L CB -0.037 41.967 42.059 -0.092 0.000 1.583 151 L HN 0.334 nan 8.230 nan 0.000 0.456 152 A N -0.203 122.577 122.820 -0.067 0.000 1.998 152 A HA 0.228 4.548 4.320 -0.000 0.000 0.180 152 A C 0.329 177.888 177.584 -0.041 0.000 1.858 152 A CA -0.081 51.926 52.037 -0.050 0.000 1.403 152 A CB 0.481 19.444 19.000 -0.063 0.000 1.550 152 A HN 0.479 nan 8.150 nan 0.000 0.385 153 N N 0.000 118.667 118.700 -0.055 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 153 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667