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 3ilk_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXLENIRIV LIETSHSGNI GSAARAXKTX GLTQLCLVSP KSVDEQSYAL DATA SEQUENCE SAGAENIVKN ARVVDSFDEA VDDCSLVIGT SARLRHLQNT LIEPRECAEK DATA SEQUENCE VVAYKGKIAI VFGRERIGLT NEELLKCHYH LNIPANPDYS SLNLAXAVQL DATA SEQUENCE VSYELRXAFL VQNNKKNSLS LXEKNYPTTD QLAYFFDYTE RIYQSLGFIQ DATA SEQUENCE NQGVXRKLKR LYYRAKLEKN ELNILNGXLS AVEKRIDLTK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.561 175.510 0.085 0.000 1.280 -1 N CA 0.000 53.109 53.050 0.098 0.000 0.885 -1 N CB 0.000 38.525 38.487 0.064 0.000 1.341 3 E N 1.184 121.318 120.200 -0.111 0.000 2.285 3 E HA -0.056 4.294 4.350 0.000 0.000 0.194 3 E C 1.352 177.930 176.600 -0.036 0.000 0.997 3 E CA 1.161 57.522 56.400 -0.064 0.000 0.845 3 E CB -0.178 29.489 29.700 -0.055 0.000 0.782 3 E HN 0.665 nan 8.360 nan 0.000 0.491 4 N N 0.362 119.045 118.700 -0.028 0.000 2.567 4 N HA -0.028 4.712 4.740 0.000 0.000 0.195 4 N C -0.288 175.227 175.510 0.008 0.000 1.242 4 N CA 0.030 53.080 53.050 -0.001 0.000 0.884 4 N CB 0.027 38.524 38.487 0.016 0.000 1.007 4 N HN 0.064 nan 8.380 nan 0.000 0.450 5 I N 0.921 121.486 120.570 -0.009 0.000 2.382 5 I HA 0.223 4.393 4.170 0.000 0.000 0.286 5 I C -0.147 175.969 176.117 -0.001 0.000 1.002 5 I CA -0.885 60.416 61.300 0.000 0.000 1.135 5 I CB 1.588 39.586 38.000 -0.003 0.000 1.288 5 I HN 0.094 nan 8.210 nan 0.000 0.448 6 R N 6.897 127.399 120.500 0.003 0.000 2.254 6 R HA 0.480 4.820 4.340 0.000 0.000 0.318 6 R C -0.833 175.483 176.300 0.027 0.000 1.031 6 R CA -0.636 55.464 56.100 0.000 0.000 0.905 6 R CB 0.824 31.114 30.300 -0.017 0.000 1.050 6 R HN 0.485 nan 8.270 nan 0.000 0.456 7 I N 6.017 126.611 120.570 0.039 0.000 2.312 7 I HA 0.178 4.348 4.170 0.000 0.000 0.291 7 I C -0.186 175.976 176.117 0.075 0.000 1.031 7 I CA -0.469 60.892 61.300 0.102 0.000 1.293 7 I CB 1.350 39.378 38.000 0.046 0.000 1.403 7 I HN 0.369 nan 8.210 nan 0.000 0.484 8 V N 7.786 127.782 119.914 0.136 0.000 2.417 8 V HA 0.433 4.553 4.120 0.000 0.000 0.291 8 V C 0.135 176.318 176.094 0.148 0.000 1.024 8 V CA -0.669 61.674 62.300 0.071 0.000 0.861 8 V CB 2.035 33.844 31.823 -0.022 0.000 0.985 8 V HN 0.409 nan 8.190 nan 0.000 0.436 9 L N 5.614 126.879 121.223 0.070 0.000 2.294 9 L HA 0.526 4.866 4.340 0.000 0.000 0.283 9 L C -0.547 176.363 176.870 0.066 0.000 1.015 9 L CA -0.657 54.229 54.840 0.077 0.000 0.831 9 L CB 1.441 43.495 42.059 -0.009 0.000 1.217 9 L HN 0.411 nan 8.230 nan 0.000 0.420 10 I N 3.145 123.778 120.570 0.106 0.000 2.436 10 I HA 0.034 4.204 4.170 0.000 0.000 0.289 10 I C 0.789 176.949 176.117 0.071 0.000 1.083 10 I CA 0.038 61.397 61.300 0.098 0.000 1.372 10 I CB -0.115 37.966 38.000 0.135 0.000 1.408 10 I HN 0.758 nan 8.210 nan 0.000 0.516 11 E N 2.599 122.830 120.200 0.052 0.000 2.332 11 E HA -0.194 4.156 4.350 0.000 0.000 0.162 11 E C 0.070 176.688 176.600 0.031 0.000 1.637 11 E CA 0.303 56.726 56.400 0.039 0.000 0.654 11 E CB -0.913 28.812 29.700 0.042 0.000 1.072 11 E HN 0.853 nan 8.360 nan 0.000 0.336 12 T N -1.945 112.618 114.554 0.015 0.000 2.898 12 T HA 0.364 4.714 4.350 0.000 0.000 0.301 12 T C 1.046 175.753 174.700 0.012 0.000 1.049 12 T CA -0.225 61.877 62.100 0.004 0.000 1.095 12 T CB 1.832 70.683 68.868 -0.029 0.000 0.976 12 T HN 0.127 nan 8.240 nan 0.000 0.539 13 S N -0.137 115.577 115.700 0.024 0.000 2.500 13 S HA 0.114 4.584 4.470 0.000 0.000 0.174 13 S C 0.687 175.334 174.600 0.077 0.000 0.857 13 S CA -0.334 57.895 58.200 0.048 0.000 0.905 13 S CB -0.684 62.551 63.200 0.060 0.000 0.819 13 S HN 0.941 nan 8.310 nan 0.000 0.557 14 H N 2.337 121.404 119.070 -0.005 0.000 2.886 14 H HA 0.099 4.655 4.556 0.000 0.000 0.329 14 H C 1.133 176.453 175.328 -0.014 0.000 1.044 14 H CA 0.438 56.482 56.048 -0.006 0.000 1.456 14 H CB 0.696 30.455 29.762 -0.005 0.000 1.464 14 H HN 0.416 nan 8.280 nan 0.000 0.573 15 S N 2.811 118.409 115.700 -0.170 0.000 2.447 15 S HA -0.103 4.367 4.470 0.000 0.000 0.233 15 S C 2.202 176.522 174.600 -0.466 0.000 1.006 15 S CA 0.515 58.575 58.200 -0.232 0.000 0.957 15 S CB -0.300 62.860 63.200 -0.067 0.000 0.773 15 S HN 0.772 nan 8.310 nan 0.000 0.507 16 G N 2.415 110.544 108.800 -1.120 0.000 2.448 16 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 16 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 16 G C 1.429 176.053 174.900 -0.458 0.000 1.127 16 G CA 0.755 45.369 45.100 -0.811 0.000 0.766 16 G HN 0.544 nan 8.290 nan 0.000 0.552 17 N N 0.762 119.205 118.700 -0.428 0.000 2.166 17 N HA -0.044 4.696 4.740 0.000 0.000 0.186 17 N C 2.156 177.561 175.510 -0.174 0.000 1.019 17 N CA 0.649 53.584 53.050 -0.191 0.000 0.856 17 N CB -0.251 38.171 38.487 -0.108 0.000 0.993 17 N HN 0.373 nan 8.380 nan 0.000 0.426 18 I N 0.562 121.014 120.570 -0.196 0.000 2.163 18 I HA -0.191 3.979 4.170 0.000 0.000 0.243 18 I C 2.434 178.436 176.117 -0.191 0.000 1.085 18 I CA 1.379 62.570 61.300 -0.182 0.000 1.347 18 I CB -0.753 37.132 38.000 -0.192 0.000 1.044 18 I HN 0.152 nan 8.210 nan 0.000 0.408 19 G N 0.111 108.786 108.800 -0.208 0.000 2.446 19 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 19 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 19 G C 1.761 176.587 174.900 -0.124 0.000 1.168 19 G CA 1.116 46.113 45.100 -0.171 0.000 0.771 19 G HN 0.380 nan 8.290 nan 0.000 0.551 20 S N 0.949 116.579 115.700 -0.116 0.000 2.383 20 S HA 0.083 4.553 4.470 0.000 0.000 0.227 20 S C 2.752 177.293 174.600 -0.098 0.000 1.026 20 S CA 1.048 59.198 58.200 -0.084 0.000 0.981 20 S CB -0.280 62.881 63.200 -0.065 0.000 0.818 20 S HN 0.588 nan 8.310 nan 0.000 0.472 21 A N 1.687 124.430 122.820 -0.129 0.000 1.898 21 A HA 0.169 4.489 4.320 0.000 0.000 0.216 21 A C 2.350 179.851 177.584 -0.138 0.000 1.181 21 A CA 1.571 53.513 52.037 -0.159 0.000 0.620 21 A CB -1.053 17.822 19.000 -0.208 0.000 0.819 21 A HN 0.494 nan 8.150 nan 0.000 0.442 22 A N -0.141 122.603 122.820 -0.126 0.000 1.877 22 A HA -0.192 4.128 4.320 0.000 0.000 0.216 22 A C 2.256 179.795 177.584 -0.075 0.000 1.186 22 A CA 1.810 53.785 52.037 -0.103 0.000 0.620 22 A CB -0.577 18.355 19.000 -0.113 0.000 0.822 22 A HN 0.557 nan 8.150 nan 0.000 0.443 23 R N 0.024 120.483 120.500 -0.069 0.000 2.094 23 R HA -0.082 4.258 4.340 0.000 0.000 0.239 23 R C 1.452 177.728 176.300 -0.040 0.000 1.137 23 R CA 1.134 57.207 56.100 -0.045 0.000 0.943 23 R CB -0.673 29.604 30.300 -0.038 0.000 0.850 23 R HN 0.517 nan 8.270 nan 0.000 0.433 30 L N 1.890 123.075 121.223 -0.062 0.000 2.395 30 L HA 0.590 4.930 4.340 0.000 0.000 0.269 30 L C 1.610 178.450 176.870 -0.051 0.000 1.133 30 L CA 1.167 55.971 54.840 -0.061 0.000 0.812 30 L CB 1.752 43.787 42.059 -0.040 0.000 1.125 30 L HN 0.213 nan 8.230 nan 0.000 0.452 31 T N -2.979 111.545 114.554 -0.049 0.000 2.993 31 T HA 0.186 4.536 4.350 0.000 0.000 0.260 31 T C 0.332 175.011 174.700 -0.035 0.000 0.939 31 T CA -0.316 61.760 62.100 -0.040 0.000 0.886 31 T CB 0.288 69.133 68.868 -0.038 0.000 1.209 31 T HN 0.403 nan 8.240 nan 0.000 0.518 32 Q N 1.660 121.440 119.800 -0.033 0.000 2.368 32 Q HA 0.594 4.934 4.340 0.000 0.000 0.256 32 Q C -1.494 174.490 176.000 -0.028 0.000 0.980 32 Q CA -0.495 55.292 55.803 -0.027 0.000 0.887 32 Q CB 2.417 31.142 28.738 -0.022 0.000 1.221 32 Q HN 0.333 nan 8.270 nan 0.000 0.458 33 L N 2.387 123.590 121.223 -0.034 0.000 2.341 33 L HA 0.543 4.883 4.340 0.000 0.000 0.278 33 L C -1.427 175.421 176.870 -0.037 0.000 1.005 33 L CA -0.541 54.274 54.840 -0.041 0.000 0.818 33 L CB 1.828 43.850 42.059 -0.062 0.000 1.259 33 L HN 0.763 nan 8.230 nan 0.000 0.418 34 C N 6.456 125.737 119.300 -0.032 0.000 2.431 34 C HA 0.645 5.105 4.460 0.000 0.000 0.321 34 C C -0.731 174.241 174.990 -0.029 0.000 1.202 34 C CA -0.923 58.075 59.018 -0.033 0.000 1.398 34 C CB 0.276 27.994 27.740 -0.038 0.000 2.047 34 C HN 0.806 nan 8.230 nan 0.000 0.465 35 L N 6.513 127.718 121.223 -0.029 0.000 2.282 35 L HA 0.600 4.940 4.340 0.000 0.000 0.288 35 L C -0.297 176.568 176.870 -0.009 0.000 1.033 35 L CA -0.600 54.227 54.840 -0.021 0.000 0.807 35 L CB 1.440 43.480 42.059 -0.032 0.000 1.209 35 L HN 0.363 nan 8.230 nan 0.000 0.423 36 V N 1.915 121.833 119.914 0.007 0.000 2.350 36 V HA 0.137 4.257 4.120 0.000 0.000 0.276 36 V C 0.648 176.758 176.094 0.026 0.000 1.028 36 V CA -0.416 61.897 62.300 0.021 0.000 0.860 36 V CB 1.122 32.972 31.823 0.045 0.000 0.990 36 V HN 0.976 nan 8.190 nan 0.000 0.453 37 S N 5.257 120.969 115.700 0.021 0.000 3.447 37 S HA -0.111 4.359 4.470 0.000 0.000 0.371 37 S C -1.639 172.971 174.600 0.017 0.000 0.951 37 S CA 0.100 58.313 58.200 0.021 0.000 1.269 37 S CB -1.190 62.027 63.200 0.029 0.000 0.919 37 S HN 0.811 nan 8.310 nan 0.000 0.516 38 P HA 0.097 nan 4.420 nan 0.000 0.269 38 P C 0.767 178.071 177.300 0.008 0.000 1.209 38 P CA -0.263 62.837 63.100 0.001 0.000 0.776 38 P CB 0.793 32.484 31.700 -0.016 0.000 0.876 39 K N 1.535 121.942 120.400 0.011 0.000 2.103 39 K HA -0.024 4.296 4.320 0.000 0.000 0.204 39 K C 0.475 177.086 176.600 0.018 0.000 1.052 39 K CA 0.938 57.236 56.287 0.018 0.000 0.945 39 K CB 0.111 32.627 32.500 0.025 0.000 0.722 39 K HN 0.623 nan 8.250 nan 0.000 0.443 40 S N -0.705 115.002 115.700 0.012 0.000 2.542 40 S HA 0.347 4.817 4.470 0.000 0.000 0.276 40 S C -1.387 173.211 174.600 -0.003 0.000 1.148 40 S CA -0.713 57.496 58.200 0.015 0.000 0.886 40 S CB 1.679 64.898 63.200 0.032 0.000 1.109 40 S HN 0.102 nan 8.310 nan 0.000 0.458 41 V N 1.920 121.837 119.914 0.005 0.000 2.577 41 V HA 0.943 5.063 4.120 0.000 0.000 0.303 41 V C -1.413 174.712 176.094 0.052 0.000 1.042 41 V CA 0.086 62.382 62.300 -0.008 0.000 0.872 41 V CB 1.182 32.986 31.823 -0.032 0.000 0.998 41 V HN 1.282 nan 8.190 nan 0.000 0.423 42 D N 2.737 123.182 120.400 0.075 0.000 3.103 42 D HA 0.286 4.926 4.640 0.000 0.000 0.337 42 D C 0.754 177.186 176.300 0.220 0.000 1.356 42 D CA 0.123 54.203 54.000 0.134 0.000 0.951 42 D CB 0.776 41.627 40.800 0.084 0.000 1.438 42 D HN 0.402 nan 8.370 nan 0.000 0.562 43 E N -0.862 119.441 120.200 0.172 0.000 2.130 43 E HA -0.229 4.121 4.350 0.000 0.000 0.196 43 E C 1.738 178.444 176.600 0.176 0.000 0.998 43 E CA 1.830 58.340 56.400 0.184 0.000 0.806 43 E CB -0.084 29.668 29.700 0.086 0.000 0.738 43 E HN 0.336 nan 8.360 nan 0.000 0.459 44 Q N -0.061 119.804 119.800 0.108 0.000 2.181 44 Q HA -0.100 4.240 4.340 0.000 0.000 0.205 44 Q C 2.349 178.334 176.000 -0.025 0.000 0.980 44 Q CA 1.507 57.348 55.803 0.063 0.000 0.862 44 Q CB -0.434 28.365 28.738 0.100 0.000 0.905 44 Q HN 0.244 nan 8.270 nan 0.000 0.429 45 S N 0.118 115.774 115.700 -0.073 0.000 2.399 45 S HA -0.124 4.346 4.470 0.000 0.000 0.231 45 S C 1.694 176.115 174.600 -0.297 0.000 1.022 45 S CA 1.111 59.169 58.200 -0.236 0.000 0.983 45 S CB -0.279 62.722 63.200 -0.331 0.000 0.803 45 S HN 0.416 nan 8.310 nan 0.000 0.480 46 Y N 1.439 121.718 120.300 -0.035 0.000 2.231 46 Y HA 0.177 4.727 4.550 -0.000 0.000 0.294 46 Y C 2.693 178.581 175.900 -0.020 0.000 1.120 46 Y CA 0.373 58.458 58.100 -0.025 0.000 1.141 46 Y CB -0.958 37.492 38.460 -0.017 0.000 1.022 46 Y HN 0.217 nan 8.280 nan 0.000 0.523 47 A N 0.221 123.127 122.820 0.143 0.000 1.873 47 A HA -0.214 4.106 4.320 0.000 0.000 0.218 47 A C 1.933 179.539 177.584 0.037 0.000 1.193 47 A CA 1.999 54.083 52.037 0.079 0.000 0.629 47 A CB -1.113 17.928 19.000 0.069 0.000 0.826 47 A HN 0.372 nan 8.150 nan 0.000 0.447 48 L N 0.830 122.056 121.223 0.006 0.000 2.551 48 L HA -0.051 4.289 4.340 0.000 0.000 0.228 48 L C 2.660 179.511 176.870 -0.032 0.000 1.153 48 L CA 1.690 56.520 54.840 -0.016 0.000 0.851 48 L CB -0.498 41.537 42.059 -0.040 0.000 0.959 48 L HN 0.608 nan 8.230 nan 0.000 0.451 49 S N -0.494 115.186 115.700 -0.033 0.000 2.461 49 S HA 0.076 4.546 4.470 0.000 0.000 0.228 49 S C 1.436 176.030 174.600 -0.011 0.000 1.005 49 S CA 0.303 58.480 58.200 -0.040 0.000 0.942 49 S CB -0.323 62.844 63.200 -0.054 0.000 0.776 49 S HN 0.423 nan 8.310 nan 0.000 0.514 50 A N 0.212 123.036 122.820 0.008 0.000 2.791 50 A HA 0.154 4.474 4.320 0.000 0.000 0.292 50 A C 1.535 179.126 177.584 0.013 0.000 1.487 50 A CA 0.960 53.004 52.037 0.012 0.000 0.760 50 A CB -2.197 16.805 19.000 0.004 0.000 1.031 50 A HN 2.259 nan 8.150 nan 0.000 0.503 51 G N -2.978 105.834 108.800 0.021 0.000 2.179 51 G HA2 0.208 4.168 3.960 0.000 0.000 0.220 51 G HA3 0.208 4.168 3.960 0.000 0.000 0.220 51 G C 0.929 175.839 174.900 0.016 0.000 0.990 51 G CA 1.022 46.133 45.100 0.020 0.000 0.646 51 G HN 2.374 nan 8.290 nan 0.000 0.517 52 A N 0.005 122.831 122.820 0.009 0.000 2.640 52 A HA 0.651 4.971 4.320 0.000 0.000 0.282 52 A C 1.402 178.989 177.584 0.005 0.000 1.357 52 A CA 1.126 53.162 52.037 -0.003 0.000 0.946 52 A CB -0.141 18.845 19.000 -0.024 0.000 1.065 52 A HN 0.369 nan 8.150 nan 0.000 0.541 53 E N 1.331 121.560 120.200 0.049 0.000 2.153 53 E HA -0.220 4.130 4.350 0.000 0.000 0.194 53 E C 2.057 178.714 176.600 0.095 0.000 0.988 53 E CA 1.535 58.007 56.400 0.119 0.000 0.811 53 E CB -0.190 29.631 29.700 0.202 0.000 0.746 53 E HN 0.850 nan 8.360 nan 0.000 0.466 54 N N 1.164 119.897 118.700 0.055 0.000 2.094 54 N HA -0.220 4.520 4.740 0.000 0.000 0.191 54 N C 1.827 177.348 175.510 0.018 0.000 1.023 54 N CA 1.446 54.520 53.050 0.039 0.000 0.857 54 N CB -0.512 37.988 38.487 0.020 0.000 1.013 54 N HN 0.267 nan 8.380 nan 0.000 0.426 55 I N 0.785 121.351 120.570 -0.007 0.000 2.226 55 I HA -0.195 3.975 4.170 0.000 0.000 0.245 55 I C 2.306 178.390 176.117 -0.054 0.000 1.100 55 I CA 0.796 62.076 61.300 -0.033 0.000 1.374 55 I CB -0.176 37.796 38.000 -0.047 0.000 1.057 55 I HN -0.051 nan 8.210 nan 0.000 0.413 56 V N 0.868 120.729 119.914 -0.088 0.000 2.358 56 V HA -0.259 3.861 4.120 0.000 0.000 0.246 56 V C 2.398 178.447 176.094 -0.075 0.000 1.047 56 V CA 1.745 63.938 62.300 -0.178 0.000 1.035 56 V CB -0.735 30.823 31.823 -0.441 0.000 0.658 56 V HN 0.380 nan 8.190 nan 0.000 0.452 57 K N 0.501 120.939 120.400 0.064 0.000 2.057 57 K HA -0.163 4.157 4.320 0.000 0.000 0.207 57 K C 1.697 178.329 176.600 0.054 0.000 1.049 57 K CA 1.991 58.357 56.287 0.131 0.000 0.931 57 K CB -0.289 32.294 32.500 0.138 0.000 0.714 57 K HN 0.530 nan 8.250 nan 0.000 0.440 58 N N 0.258 118.972 118.700 0.023 0.000 2.398 58 N HA 0.060 4.800 4.740 0.000 0.000 0.188 58 N C -0.332 175.174 175.510 -0.006 0.000 1.122 58 N CA -0.320 52.735 53.050 0.008 0.000 0.866 58 N CB 0.405 38.894 38.487 0.003 0.000 0.970 58 N HN 0.131 nan 8.380 nan 0.000 0.462 59 A N 1.342 124.151 122.820 -0.018 0.000 2.511 59 A HA 0.108 4.428 4.320 0.000 0.000 0.242 59 A C 0.430 178.003 177.584 -0.019 0.000 1.069 59 A CA -0.071 51.949 52.037 -0.030 0.000 0.763 59 A CB 0.258 19.226 19.000 -0.053 0.000 1.001 59 A HN 0.277 nan 8.150 nan 0.000 0.498 60 R N 0.519 121.007 120.500 -0.020 0.000 2.643 60 R HA 0.373 4.713 4.340 0.000 0.000 0.270 60 R C -0.980 175.309 176.300 -0.018 0.000 1.061 60 R CA 0.035 56.125 56.100 -0.017 0.000 1.107 60 R CB 0.544 30.832 30.300 -0.021 0.000 0.999 60 R HN 0.440 nan 8.270 nan 0.000 0.460 61 V N 3.760 123.667 119.914 -0.011 0.000 2.488 61 V HA 0.296 4.416 4.120 0.000 0.000 0.293 61 V C -0.205 175.887 176.094 -0.003 0.000 1.027 61 V CA -0.727 61.568 62.300 -0.008 0.000 0.862 61 V CB 1.422 33.243 31.823 -0.004 0.000 1.008 61 V HN 0.630 nan 8.190 nan 0.000 0.428 62 V N 0.651 120.563 119.914 -0.004 0.000 3.126 62 V HA 0.723 4.843 4.120 0.000 0.000 0.314 62 V C 0.107 176.208 176.094 0.012 0.000 1.138 62 V CA -0.486 61.815 62.300 0.002 0.000 1.034 62 V CB 2.583 34.403 31.823 -0.006 0.000 1.075 62 V HN 0.558 nan 8.190 nan 0.000 0.442 63 D N 0.442 120.854 120.400 0.019 0.000 2.379 63 D HA 0.265 4.905 4.640 0.000 0.000 0.208 63 D C 0.566 176.892 176.300 0.044 0.000 1.065 63 D CA 1.158 55.175 54.000 0.028 0.000 0.848 63 D CB 0.494 41.309 40.800 0.024 0.000 0.949 63 D HN 1.012 nan 8.370 nan 0.000 0.509 64 S N -1.791 113.939 115.700 0.050 0.000 2.579 64 S HA 0.277 4.747 4.470 0.000 0.000 0.272 64 S C 0.268 174.933 174.600 0.109 0.000 1.141 64 S CA -0.824 57.428 58.200 0.088 0.000 0.843 64 S CB 0.589 63.834 63.200 0.077 0.000 1.122 64 S HN -0.068 nan 8.310 nan 0.000 0.468 65 F N 1.650 121.604 119.950 0.008 0.000 2.187 65 F HA 0.110 4.637 4.527 -0.000 0.000 0.295 65 F C 1.598 177.402 175.800 0.007 0.000 1.091 65 F CA 1.744 59.748 58.000 0.008 0.000 1.308 65 F CB -0.437 38.567 39.000 0.005 0.000 1.030 65 F HN 0.670 nan 8.300 nan 0.000 0.487 66 D N 0.723 121.276 120.400 0.254 0.000 2.116 66 D HA -0.206 4.434 4.640 0.000 0.000 0.193 66 D C 2.110 178.420 176.300 0.016 0.000 0.998 66 D CA 1.913 55.996 54.000 0.138 0.000 0.836 66 D CB -0.384 40.493 40.800 0.128 0.000 0.951 66 D HN 0.483 nan 8.370 nan 0.000 0.449 67 E N 0.255 120.462 120.200 0.010 0.000 2.072 67 E HA -0.082 4.268 4.350 0.000 0.000 0.191 67 E C 2.093 178.656 176.600 -0.062 0.000 0.985 67 E CA 0.957 57.348 56.400 -0.015 0.000 0.801 67 E CB -0.092 29.607 29.700 -0.001 0.000 0.750 67 E HN 0.213 nan 8.360 nan 0.000 0.452 68 A N 0.974 123.728 122.820 -0.110 0.000 2.024 68 A HA -0.143 4.177 4.320 0.000 0.000 0.220 68 A C 2.259 179.717 177.584 -0.209 0.000 1.164 68 A CA 1.653 53.591 52.037 -0.164 0.000 0.643 68 A CB -0.399 18.472 19.000 -0.215 0.000 0.806 68 A HN 0.252 nan 8.150 nan 0.000 0.451 69 V N -2.429 117.332 119.914 -0.255 0.000 3.427 69 V HA 0.209 4.329 4.120 0.000 0.000 0.305 69 V C 0.156 176.198 176.094 -0.086 0.000 1.412 69 V CA 0.083 62.260 62.300 -0.206 0.000 1.086 69 V CB -0.965 30.678 31.823 -0.300 0.000 0.964 69 V HN 0.358 nan 8.190 nan 0.000 0.439 70 D N 1.817 122.182 120.400 -0.059 0.000 2.752 70 D HA -0.027 4.613 4.640 0.000 0.000 0.225 70 D C 0.811 177.106 176.300 -0.009 0.000 1.104 70 D CA 1.820 55.809 54.000 -0.019 0.000 0.832 70 D CB -0.022 40.768 40.800 -0.016 0.000 1.161 70 D HN 0.540 nan 8.370 nan 0.000 0.505 71 D N 1.346 121.751 120.400 0.010 0.000 3.077 71 D HA -0.193 4.447 4.640 0.000 0.000 0.212 71 D C -1.171 175.145 176.300 0.026 0.000 1.125 71 D CA 0.764 54.775 54.000 0.018 0.000 0.970 71 D CB -1.243 39.564 40.800 0.011 0.000 1.110 71 D HN 0.412 nan 8.370 nan 0.000 0.419 72 C N 0.767 120.080 119.300 0.021 0.000 2.281 72 C HA 0.617 5.077 4.460 0.000 0.000 0.323 72 C C 1.628 176.646 174.990 0.045 0.000 1.270 72 C CA -0.029 59.007 59.018 0.030 0.000 1.559 72 C CB 0.977 28.714 27.740 -0.006 0.000 2.239 72 C HN 0.436 nan 8.230 nan 0.000 0.488 73 S N 1.630 117.375 115.700 0.075 0.000 2.575 73 S HA 0.159 4.629 4.470 0.000 0.000 0.215 73 S C -0.055 174.436 174.600 -0.181 0.000 0.966 73 S CA 0.114 58.350 58.200 0.059 0.000 0.911 73 S CB -0.091 63.200 63.200 0.151 0.000 0.780 73 S HN 0.615 nan 8.310 nan 0.000 0.514 74 L N 2.062 123.083 121.223 -0.336 0.000 2.349 74 L HA 0.700 5.040 4.340 0.000 0.000 0.278 74 L C -1.305 175.472 176.870 -0.155 0.000 0.996 74 L CA -0.759 53.748 54.840 -0.556 0.000 0.825 74 L CB 1.918 43.338 42.059 -1.065 0.000 1.243 74 L HN 0.044 nan 8.230 nan 0.000 0.412 75 V N 6.370 126.353 119.914 0.115 0.000 2.487 75 V HA 0.577 4.697 4.120 0.000 0.000 0.298 75 V C -0.518 175.610 176.094 0.056 0.000 1.028 75 V CA -0.540 61.818 62.300 0.097 0.000 0.860 75 V CB 1.770 33.680 31.823 0.145 0.000 0.991 75 V HN 0.502 nan 8.190 nan 0.000 0.427 76 I N 3.983 124.544 120.570 -0.015 0.000 2.418 76 I HA 0.631 4.801 4.170 0.000 0.000 0.287 76 I C 0.571 176.637 176.117 -0.085 0.000 1.008 76 I CA -0.288 60.981 61.300 -0.051 0.000 1.104 76 I CB 1.604 39.565 38.000 -0.065 0.000 1.264 76 I HN 0.706 nan 8.210 nan 0.000 0.438 77 G N 3.902 112.651 108.800 -0.085 0.000 2.416 77 G HA2 0.589 4.549 3.960 0.000 0.000 0.329 77 G HA3 0.589 4.549 3.960 0.000 0.000 0.329 77 G C -0.091 174.767 174.900 -0.071 0.000 1.173 77 G CA -0.377 44.699 45.100 -0.040 0.000 0.929 77 G HN 0.604 nan 8.290 nan 0.000 0.475 78 T N -0.968 113.487 114.554 -0.164 0.000 2.899 78 T HA 0.616 4.966 4.350 0.000 0.000 0.295 78 T C 0.438 175.131 174.700 -0.012 0.000 1.033 78 T CA 0.017 62.036 62.100 -0.135 0.000 1.084 78 T CB 1.343 70.085 68.868 -0.211 0.000 0.979 78 T HN 1.459 nan 8.240 nan 0.000 0.532 79 S N 0.399 116.105 115.700 0.010 0.000 2.567 79 S HA 0.692 5.162 4.470 0.000 0.000 0.270 79 S C -0.209 174.396 174.600 0.008 0.000 1.152 79 S CA -0.755 57.456 58.200 0.018 0.000 0.835 79 S CB 0.882 64.093 63.200 0.018 0.000 1.115 79 S HN 1.420 nan 8.310 nan 0.000 0.459 80 A N 1.552 124.374 122.820 0.002 0.000 2.475 80 A HA 0.439 4.759 4.320 0.000 0.000 0.239 80 A C 0.666 178.244 177.584 -0.010 0.000 1.087 80 A CA -0.203 51.833 52.037 -0.001 0.000 0.779 80 A CB -0.157 18.843 19.000 -0.000 0.000 1.036 80 A HN 0.886 nan 8.150 nan 0.000 0.506 81 R N 0.724 121.220 120.500 -0.005 0.000 4.164 81 R HA 0.235 4.575 4.340 0.000 0.000 0.195 81 R C -0.872 175.418 176.300 -0.015 0.000 1.712 81 R CA -0.056 56.038 56.100 -0.010 0.000 1.457 81 R CB -0.931 29.369 30.300 0.001 0.000 1.387 81 R HN 0.610 nan 8.270 nan 0.000 0.785 82 L N 4.073 125.274 121.223 -0.037 0.000 2.361 82 L HA 0.113 4.453 4.340 0.000 0.000 0.278 82 L C 1.898 178.746 176.870 -0.037 0.000 1.113 82 L CA -0.069 54.762 54.840 -0.015 0.000 0.849 82 L CB 0.953 43.005 42.059 -0.012 0.000 1.155 82 L HN 0.536 nan 8.230 nan 0.000 0.452 83 R N 3.224 123.740 120.500 0.026 0.000 2.127 83 R HA -0.210 4.130 4.340 0.000 0.000 0.238 83 R C 1.802 178.113 176.300 0.018 0.000 1.134 83 R CA 1.787 57.898 56.100 0.018 0.000 0.975 83 R CB -0.558 29.760 30.300 0.030 0.000 0.865 83 R HN 0.828 nan 8.270 nan 0.000 0.447 84 H N 0.951 119.987 119.070 -0.057 0.000 2.559 84 H HA 0.054 4.610 4.556 0.000 0.000 0.273 84 H C 1.199 176.475 175.328 -0.087 0.000 1.000 84 H CA 0.641 56.651 56.048 -0.065 0.000 1.195 84 H CB 0.010 29.730 29.762 -0.070 0.000 1.368 84 H HN 0.331 nan 8.280 nan 0.000 0.592 85 L N 0.467 121.368 121.223 -0.537 0.000 2.667 85 L HA 0.095 4.435 4.340 0.000 0.000 0.232 85 L C 2.372 179.131 176.870 -0.186 0.000 1.138 85 L CA -0.066 54.483 54.840 -0.485 0.000 0.921 85 L CB 0.075 41.744 42.059 -0.650 0.000 1.180 85 L HN 0.161 nan 8.230 nan 0.000 0.487 86 Q N 0.937 120.670 119.800 -0.112 0.000 2.248 86 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 86 Q C 1.345 177.344 176.000 -0.002 0.000 0.984 86 Q CA 1.309 57.090 55.803 -0.038 0.000 0.875 86 Q CB 0.141 28.868 28.738 -0.019 0.000 0.910 86 Q HN 0.592 nan 8.270 nan 0.000 0.433 87 N N -0.432 118.266 118.700 -0.004 0.000 2.396 87 N HA -0.077 4.663 4.740 0.000 0.000 0.180 87 N C 1.275 176.829 175.510 0.074 0.000 1.028 87 N CA 1.623 54.690 53.050 0.028 0.000 0.893 87 N CB 0.164 38.659 38.487 0.014 0.000 0.967 87 N HN 0.354 nan 8.380 nan 0.000 0.440 88 T N -3.208 111.406 114.554 0.100 0.000 3.144 88 T HA 0.325 4.675 4.350 0.000 0.000 0.290 88 T C 0.436 175.297 174.700 0.268 0.000 0.966 88 T CA -0.337 61.884 62.100 0.202 0.000 0.907 88 T CB -0.103 68.871 68.868 0.177 0.000 1.152 88 T HN -0.124 nan 8.240 nan 0.000 0.532 89 L N 3.169 124.488 121.223 0.160 0.000 2.410 89 L HA 0.573 4.913 4.340 0.000 0.000 0.273 89 L C 0.126 177.055 176.870 0.097 0.000 1.152 89 L CA -0.521 54.392 54.840 0.122 0.000 0.855 89 L CB 0.617 42.705 42.059 0.048 0.000 1.129 89 L HN 0.428 nan 8.230 nan 0.000 0.463 90 I N -0.546 120.068 120.570 0.074 0.000 3.074 90 I HA 0.611 4.781 4.170 0.000 0.000 0.310 90 I C -0.979 175.143 176.117 0.010 0.000 1.153 90 I CA -0.983 60.328 61.300 0.019 0.000 0.993 90 I CB 2.339 40.316 38.000 -0.038 0.000 1.237 90 I HN 0.467 nan 8.210 nan 0.000 0.443 91 E N 2.379 122.578 120.200 -0.002 0.000 2.281 91 E HA 0.400 4.750 4.350 0.000 0.000 0.257 91 E C -2.147 174.453 176.600 -0.000 0.000 0.971 91 E CA -1.667 54.738 56.400 0.007 0.000 0.839 91 E CB 1.545 31.255 29.700 0.016 0.000 1.238 91 E HN 0.412 nan 8.360 nan 0.000 0.412 92 P HA -0.152 nan 4.420 nan 0.000 0.218 92 P C 1.131 178.437 177.300 0.010 0.000 1.148 92 P CA 1.283 64.397 63.100 0.023 0.000 0.822 92 P CB 0.239 31.977 31.700 0.062 0.000 0.784 93 R N 0.040 120.547 120.500 0.011 0.000 2.070 93 R HA -0.159 4.181 4.340 0.000 0.000 0.232 93 R C 2.361 178.646 176.300 -0.025 0.000 1.138 93 R CA 1.700 57.798 56.100 -0.003 0.000 0.936 93 R CB -0.657 29.647 30.300 0.006 0.000 0.839 93 R HN 0.113 nan 8.270 nan 0.000 0.429 94 E N -0.258 119.922 120.200 -0.034 0.000 2.085 94 E HA -0.260 4.090 4.350 0.000 0.000 0.194 94 E C 2.029 178.573 176.600 -0.093 0.000 0.994 94 E CA 1.399 57.761 56.400 -0.063 0.000 0.801 94 E CB -0.158 29.498 29.700 -0.072 0.000 0.743 94 E HN 0.468 nan 8.360 nan 0.000 0.453 95 C N 0.306 119.554 119.300 -0.086 0.000 2.413 95 C HA -0.124 4.336 4.460 0.000 0.000 0.276 95 C C 2.887 177.833 174.990 -0.073 0.000 1.236 95 C CA 1.483 60.439 59.018 -0.103 0.000 1.735 95 C CB -1.123 26.576 27.740 -0.068 0.000 2.031 95 C HN 0.577 nan 8.230 nan 0.000 0.474 96 A N -0.047 122.749 122.820 -0.040 0.000 1.933 96 A HA -0.184 4.136 4.320 0.000 0.000 0.218 96 A C 1.988 179.562 177.584 -0.018 0.000 1.175 96 A CA 1.938 53.962 52.037 -0.021 0.000 0.628 96 A CB -0.726 18.263 19.000 -0.018 0.000 0.814 96 A HN 0.795 nan 8.150 nan 0.000 0.444 97 E N -0.230 119.952 120.200 -0.031 0.000 2.077 97 E HA -0.188 4.162 4.350 0.000 0.000 0.193 97 E C 2.071 178.657 176.600 -0.024 0.000 0.989 97 E CA 1.367 57.752 56.400 -0.024 0.000 0.800 97 E CB -0.123 29.558 29.700 -0.033 0.000 0.746 97 E HN 0.573 nan 8.360 nan 0.000 0.452 98 K N 0.373 120.737 120.400 -0.059 0.000 2.025 98 K HA -0.114 4.206 4.320 0.000 0.000 0.207 98 K C 2.210 178.815 176.600 0.007 0.000 1.049 98 K CA 1.120 57.372 56.287 -0.059 0.000 0.933 98 K CB -0.105 32.289 32.500 -0.176 0.000 0.714 98 K HN -0.018 nan 8.250 nan 0.000 0.438 99 V N 0.956 120.866 119.914 -0.006 0.000 2.287 99 V HA -0.234 3.886 4.120 0.000 0.000 0.248 99 V C 2.198 178.344 176.094 0.086 0.000 1.053 99 V CA 1.592 63.914 62.300 0.037 0.000 1.027 99 V CB -0.355 31.473 31.823 0.008 0.000 0.646 99 V HN 0.157 nan 8.190 nan 0.000 0.447 100 V N -0.147 119.805 119.914 0.063 0.000 2.626 100 V HA -0.140 3.980 4.120 0.000 0.000 0.252 100 V C 2.319 178.458 176.094 0.075 0.000 1.067 100 V CA 1.906 64.254 62.300 0.081 0.000 1.081 100 V CB -0.172 31.700 31.823 0.081 0.000 0.686 100 V HN 0.555 nan 8.190 nan 0.000 0.468 101 A N -2.102 120.757 122.820 0.065 0.000 2.275 101 A HA 0.110 4.430 4.320 0.000 0.000 0.212 101 A C 0.841 178.463 177.584 0.063 0.000 1.201 101 A CA -0.157 51.909 52.037 0.048 0.000 0.843 101 A CB -0.342 18.678 19.000 0.032 0.000 0.873 101 A HN 0.540 nan 8.150 nan 0.000 0.492 102 Y N 2.083 122.376 120.300 -0.012 0.000 2.531 102 Y HA 0.229 4.779 4.550 0.000 0.000 0.347 102 Y C 0.338 176.231 175.900 -0.011 0.000 1.024 102 Y CA -0.407 57.683 58.100 -0.016 0.000 1.306 102 Y CB 0.298 38.744 38.460 -0.023 0.000 1.149 102 Y HN 0.102 nan 8.280 nan 0.000 0.527 103 K N 5.651 125.650 120.400 -0.669 0.000 2.449 103 K HA 0.365 4.685 4.320 0.000 0.000 0.237 103 K C 0.220 176.458 176.600 -0.603 0.000 1.265 103 K CA 0.228 56.223 56.287 -0.487 0.000 1.193 103 K CB -0.428 31.880 32.500 -0.319 0.000 1.515 103 K HN 0.904 nan 8.250 nan 0.000 0.259 104 G N 0.645 109.215 108.800 -0.384 0.000 2.427 104 G HA2 0.125 4.085 3.960 0.000 0.000 0.306 104 G HA3 0.125 4.085 3.960 0.000 0.000 0.306 104 G C -1.769 173.243 174.900 0.187 0.000 1.280 104 G CA -0.860 44.208 45.100 -0.053 0.000 0.837 104 G HN 0.209 nan 8.290 nan 0.000 0.482 105 K N -0.566 119.952 120.400 0.196 0.000 2.118 105 K HA 0.729 5.049 4.320 0.000 0.000 0.267 105 K C -1.024 175.651 176.600 0.126 0.000 0.991 105 K CA -0.532 55.837 56.287 0.136 0.000 0.916 105 K CB 1.036 33.575 32.500 0.064 0.000 1.041 105 K HN 0.295 nan 8.250 nan 0.000 0.455 106 I N 2.678 123.282 120.570 0.057 0.000 2.498 106 I HA 0.373 4.543 4.170 0.000 0.000 0.290 106 I C -0.780 175.325 176.117 -0.020 0.000 1.032 106 I CA -0.492 60.797 61.300 -0.019 0.000 1.073 106 I CB 2.091 40.086 38.000 -0.009 0.000 1.251 106 I HN 0.665 nan 8.210 nan 0.000 0.426 107 A N 7.264 130.059 122.820 -0.041 0.000 2.304 107 A HA 0.856 5.176 4.320 0.000 0.000 0.323 107 A C -0.506 177.053 177.584 -0.041 0.000 1.195 107 A CA -0.448 51.563 52.037 -0.043 0.000 0.826 107 A CB 0.394 19.340 19.000 -0.089 0.000 1.184 107 A HN 0.660 nan 8.150 nan 0.000 0.496 108 I N 2.903 123.467 120.570 -0.010 0.000 2.339 108 I HA 0.360 4.530 4.170 0.000 0.000 0.290 108 I C -0.725 175.366 176.117 -0.044 0.000 0.994 108 I CA -0.746 60.520 61.300 -0.056 0.000 1.191 108 I CB 1.741 39.726 38.000 -0.025 0.000 1.343 108 I HN 0.274 nan 8.210 nan 0.000 0.458 109 V N 6.700 126.527 119.914 -0.145 0.000 2.384 109 V HA 0.371 4.491 4.120 0.000 0.000 0.287 109 V C -0.512 175.485 176.094 -0.163 0.000 1.020 109 V CA -0.530 61.751 62.300 -0.032 0.000 0.850 109 V CB 1.215 33.064 31.823 0.043 0.000 0.987 109 V HN 0.366 nan 8.190 nan 0.000 0.436 110 F N 3.082 123.056 119.950 0.040 0.000 2.361 110 F HA 0.667 5.194 4.527 -0.000 0.000 0.364 110 F C 1.096 176.928 175.800 0.054 0.000 1.120 110 F CA -0.281 57.744 58.000 0.041 0.000 1.102 110 F CB 1.322 40.334 39.000 0.020 0.000 1.183 110 F HN 0.602 nan 8.300 nan 0.000 0.476 111 G N 2.858 111.754 108.800 0.160 0.000 2.580 111 G HA2 0.425 4.385 3.960 0.000 0.000 0.278 111 G HA3 0.425 4.385 3.960 0.000 0.000 0.278 111 G C -0.320 174.652 174.900 0.120 0.000 1.212 111 G CA -1.003 44.175 45.100 0.129 0.000 0.939 111 G HN 0.576 nan 8.290 nan 0.000 0.513 112 R N 0.216 120.769 120.500 0.088 0.000 2.585 112 R HA 0.071 4.411 4.340 0.000 0.000 0.275 112 R C 0.403 176.737 176.300 0.056 0.000 1.018 112 R CA 0.067 56.208 56.100 0.067 0.000 1.072 112 R CB 0.531 30.862 30.300 0.050 0.000 0.953 112 R HN 0.623 nan 8.270 nan 0.000 0.419 113 E N 2.681 122.911 120.200 0.049 0.000 2.529 113 E HA -0.178 4.172 4.350 0.000 0.000 0.259 113 E C -0.030 176.581 176.600 0.018 0.000 0.966 113 E CA 0.322 56.742 56.400 0.033 0.000 0.937 113 E CB 0.306 30.022 29.700 0.027 0.000 0.923 113 E HN 0.406 nan 8.360 nan 0.000 0.468 114 R N 2.453 122.957 120.500 0.007 0.000 3.946 114 R HA -0.243 4.097 4.340 0.000 0.000 0.329 114 R C 0.478 176.780 176.300 0.004 0.000 1.209 114 R CA 1.357 57.455 56.100 -0.003 0.000 0.909 114 R CB -2.246 28.048 30.300 -0.009 0.000 1.355 114 R HN 0.671 nan 8.270 nan 0.000 0.539 115 I N -2.499 118.079 120.570 0.013 0.000 4.317 115 I HA 0.181 4.351 4.170 0.000 0.000 0.289 115 I C 1.355 177.481 176.117 0.016 0.000 1.164 115 I CA 0.522 61.830 61.300 0.012 0.000 1.312 115 I CB 0.420 38.430 38.000 0.016 0.000 1.569 115 I HN 0.360 nan 8.210 nan 0.000 0.450 116 G N 2.458 111.274 108.800 0.027 0.000 2.553 116 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 116 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 116 G C -0.512 174.409 174.900 0.036 0.000 1.277 116 G CA -0.372 44.748 45.100 0.034 0.000 0.910 116 G HN 0.158 nan 8.290 nan 0.000 0.576 117 L N 1.053 122.293 121.223 0.029 0.000 2.352 117 L HA 0.644 4.984 4.340 0.000 0.000 0.269 117 L C 1.480 178.335 176.870 -0.026 0.000 1.034 117 L CA -0.340 54.505 54.840 0.009 0.000 0.806 117 L CB 1.791 43.859 42.059 0.015 0.000 1.244 117 L HN 1.037 nan 8.230 nan 0.000 0.447 118 T N -2.935 111.580 114.554 -0.065 0.000 2.849 118 T HA 0.132 4.482 4.350 0.000 0.000 0.284 118 T C 0.997 175.645 174.700 -0.087 0.000 1.004 118 T CA -0.653 61.404 62.100 -0.071 0.000 1.021 118 T CB 0.876 69.695 68.868 -0.083 0.000 1.013 118 T HN 0.487 nan 8.240 nan 0.000 0.527 119 N N 0.945 119.603 118.700 -0.071 0.000 2.058 119 N HA -0.220 4.520 4.740 0.000 0.000 0.200 119 N C 1.741 177.193 175.510 -0.097 0.000 1.033 119 N CA 2.205 55.215 53.050 -0.066 0.000 0.880 119 N CB -0.634 37.810 38.487 -0.071 0.000 1.069 119 N HN 0.931 nan 8.380 nan 0.000 0.461 120 E N 0.644 120.770 120.200 -0.123 0.000 2.086 120 E HA -0.237 4.113 4.350 0.000 0.000 0.200 120 E C 1.632 178.055 176.600 -0.294 0.000 1.012 120 E CA 1.593 57.894 56.400 -0.165 0.000 0.812 120 E CB -0.045 29.566 29.700 -0.149 0.000 0.743 120 E HN 0.482 nan 8.360 nan 0.000 0.453 121 E N 0.364 120.315 120.200 -0.415 0.000 2.051 121 E HA -0.193 4.157 4.350 0.000 0.000 0.192 121 E C 2.347 178.696 176.600 -0.420 0.000 0.991 121 E CA 1.335 57.258 56.400 -0.795 0.000 0.799 121 E CB -0.157 29.090 29.700 -0.755 0.000 0.748 121 E HN 0.325 nan 8.360 nan 0.000 0.449 122 L N 0.549 121.676 121.223 -0.161 0.000 2.042 122 L HA -0.217 4.123 4.340 0.000 0.000 0.210 122 L C 2.578 179.497 176.870 0.082 0.000 1.076 122 L CA 0.650 55.510 54.840 0.034 0.000 0.749 122 L CB -0.463 41.587 42.059 -0.014 0.000 0.893 122 L HN 0.199 nan 8.230 nan 0.000 0.432 123 L N 0.068 121.267 121.223 -0.040 0.000 2.131 123 L HA -0.173 4.167 4.340 0.000 0.000 0.210 123 L C 2.198 179.005 176.870 -0.104 0.000 1.092 123 L CA 1.752 56.563 54.840 -0.050 0.000 0.759 123 L CB -0.484 41.535 42.059 -0.065 0.000 0.903 123 L HN 0.095 nan 8.230 nan 0.000 0.435 124 K N -1.235 119.080 120.400 -0.142 0.000 2.487 124 K HA 0.088 4.408 4.320 0.000 0.000 0.192 124 K C 0.387 176.921 176.600 -0.110 0.000 1.027 124 K CA -0.094 56.125 56.287 -0.113 0.000 1.054 124 K CB -0.256 32.221 32.500 -0.038 0.000 0.824 124 K HN 0.300 nan 8.250 nan 0.000 0.510 125 C N 0.959 120.185 119.300 -0.124 0.000 2.401 125 C HA 0.213 4.673 4.460 0.000 0.000 0.365 125 C C 1.701 176.414 174.990 -0.463 0.000 1.250 125 C CA -0.925 57.958 59.018 -0.225 0.000 2.131 125 C CB 0.339 27.927 27.740 -0.255 0.000 2.445 125 C HN 0.491 nan 8.230 nan 0.000 0.550 126 H N 0.086 118.967 119.070 -0.314 0.000 2.448 126 H HA 0.083 4.639 4.556 0.000 0.000 0.292 126 H C -0.348 174.474 175.328 -0.844 0.000 1.035 126 H CA 1.367 57.112 56.048 -0.504 0.000 1.349 126 H CB 0.259 29.773 29.762 -0.413 0.000 1.425 126 H HN 0.649 nan 8.280 nan 0.000 0.539 127 Y N -0.783 119.347 120.300 -0.284 0.000 2.581 127 Y HA 0.335 4.885 4.550 -0.000 0.000 0.345 127 Y C -0.575 174.985 175.900 -0.567 0.000 1.036 127 Y CA -1.061 56.846 58.100 -0.322 0.000 1.042 127 Y CB 1.542 39.927 38.460 -0.125 0.000 1.289 127 Y HN -0.019 nan 8.280 nan 0.000 0.471 128 H N 1.464 120.600 119.070 0.110 0.000 2.547 128 H HA 0.491 5.047 4.556 0.000 0.000 0.342 128 H C -1.454 173.879 175.328 0.008 0.000 1.048 128 H CA -0.744 55.313 56.048 0.015 0.000 1.204 128 H CB 1.757 31.497 29.762 -0.037 0.000 1.493 128 H HN 0.396 nan 8.280 nan 0.000 0.511 129 L N 3.588 124.841 121.223 0.051 0.000 2.265 129 L HA 0.347 4.687 4.340 0.000 0.000 0.289 129 L C -0.522 176.351 176.870 0.004 0.000 1.033 129 L CA -0.133 54.706 54.840 -0.000 0.000 0.814 129 L CB 0.443 42.459 42.059 -0.072 0.000 1.203 129 L HN 0.695 nan 8.230 nan 0.000 0.423 130 N N 5.690 124.401 118.700 0.019 0.000 2.321 130 N HA 0.395 5.135 4.740 0.000 0.000 0.299 130 N C -1.224 174.301 175.510 0.025 0.000 1.048 130 N CA -0.563 52.499 53.050 0.020 0.000 0.836 130 N CB 1.594 40.094 38.487 0.021 0.000 1.269 130 N HN 0.627 nan 8.380 nan 0.000 0.486 131 I N 3.852 124.441 120.570 0.032 0.000 2.304 131 I HA 0.266 4.436 4.170 0.000 0.000 0.291 131 I C -1.986 174.155 176.117 0.039 0.000 1.018 131 I CA -1.967 59.359 61.300 0.043 0.000 1.260 131 I CB 1.330 39.366 38.000 0.060 0.000 1.390 131 I HN 0.317 nan 8.210 nan 0.000 0.475 132 P HA 0.169 nan 4.420 nan 0.000 0.264 132 P C -0.631 176.694 177.300 0.041 0.000 1.183 132 P CA 0.127 63.248 63.100 0.036 0.000 0.763 132 P CB 0.733 32.455 31.700 0.036 0.000 0.807 133 A N 2.799 125.643 122.820 0.041 0.000 2.599 133 A HA 0.471 4.791 4.320 0.000 0.000 0.290 133 A C -0.711 176.906 177.584 0.055 0.000 1.101 133 A CA -0.709 51.358 52.037 0.050 0.000 0.674 133 A CB 0.730 19.758 19.000 0.046 0.000 1.277 133 A HN 0.438 nan 8.150 nan 0.000 0.419 134 N N 1.387 120.134 118.700 0.078 0.000 2.374 134 N HA 0.054 4.794 4.740 0.000 0.000 0.269 134 N C -1.166 174.391 175.510 0.079 0.000 1.310 134 N CA -0.962 52.141 53.050 0.087 0.000 0.877 134 N CB 0.788 39.356 38.487 0.135 0.000 1.096 134 N HN 0.308 nan 8.380 nan 0.000 0.484 135 P HA -0.100 nan 4.420 nan 0.000 0.218 135 P C 0.047 177.382 177.300 0.058 0.000 1.149 135 P CA 1.111 64.239 63.100 0.046 0.000 0.817 135 P CB 0.388 32.109 31.700 0.036 0.000 0.785 136 D N -2.409 118.040 120.400 0.080 0.000 2.349 136 D HA -0.024 4.616 4.640 0.000 0.000 0.224 136 D C 0.023 176.435 176.300 0.186 0.000 1.029 136 D CA 0.655 54.715 54.000 0.101 0.000 0.879 136 D CB -0.226 40.624 40.800 0.083 0.000 0.906 136 D HN 0.275 nan 8.370 nan 0.000 0.528 137 Y N -0.077 120.230 120.300 0.013 0.000 2.681 137 Y HA 0.090 4.640 4.550 -0.000 0.000 0.280 137 Y C 0.212 176.122 175.900 0.017 0.000 1.079 137 Y CA -0.472 57.636 58.100 0.014 0.000 1.292 137 Y CB 0.129 38.596 38.460 0.012 0.000 1.126 137 Y HN -0.157 nan 8.280 nan 0.000 0.553 138 S N -0.585 115.052 115.700 -0.104 0.000 2.557 138 S HA 0.203 4.673 4.470 0.000 0.000 0.223 138 S C 0.513 175.041 174.600 -0.120 0.000 0.969 138 S CA -0.041 58.120 58.200 -0.065 0.000 0.927 138 S CB 0.432 63.622 63.200 -0.017 0.000 0.806 138 S HN 0.352 nan 8.310 nan 0.000 0.489 139 S N 3.004 118.548 115.700 -0.261 0.000 2.399 139 S HA 0.458 4.928 4.470 0.000 0.000 0.301 139 S C -0.051 174.464 174.600 -0.143 0.000 1.093 139 S CA -0.763 57.327 58.200 -0.184 0.000 1.077 139 S CB -0.198 62.887 63.200 -0.191 0.000 0.980 139 S HN 0.372 nan 8.310 nan 0.000 0.494 140 L N 5.222 126.420 121.223 -0.043 0.000 2.380 140 L HA 0.258 4.598 4.340 0.000 0.000 0.273 140 L C 1.005 177.879 176.870 0.007 0.000 1.138 140 L CA -0.368 54.475 54.840 0.004 0.000 0.832 140 L CB -0.034 42.052 42.059 0.045 0.000 1.124 140 L HN 0.739 nan 8.230 nan 0.000 0.454 141 N N 2.434 121.142 118.700 0.013 0.000 2.317 141 N HA -0.011 4.729 4.740 0.000 0.000 0.245 141 N C 0.785 176.307 175.510 0.020 0.000 1.294 141 N CA -0.472 52.588 53.050 0.017 0.000 0.924 141 N CB 0.561 39.060 38.487 0.020 0.000 1.186 141 N HN 0.444 nan 8.380 nan 0.000 0.495 142 L N 0.571 121.800 121.223 0.009 0.000 1.971 142 L HA -0.001 4.339 4.340 0.000 0.000 0.215 142 L C 1.306 178.121 176.870 -0.091 0.000 1.072 142 L CA 2.102 56.930 54.840 -0.020 0.000 0.758 142 L CB -1.566 40.472 42.059 -0.035 0.000 0.889 142 L HN 0.790 nan 8.230 nan 0.000 0.433 146 V N 1.120 120.950 119.914 -0.140 0.000 2.307 146 V HA -0.248 3.872 4.120 0.000 0.000 0.245 146 V C 2.612 178.675 176.094 -0.050 0.000 1.045 146 V CA 2.706 64.823 62.300 -0.305 0.000 1.024 146 V CB -0.546 30.934 31.823 -0.571 0.000 0.651 146 V HN 0.661 nan 8.190 nan 0.000 0.449 147 Q N 0.290 120.070 119.800 -0.033 0.000 2.045 147 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 147 Q C 2.042 178.096 176.000 0.091 0.000 0.991 147 Q CA 2.125 57.939 55.803 0.018 0.000 0.851 147 Q CB -0.547 28.190 28.738 -0.002 0.000 0.911 147 Q HN 0.589 nan 8.270 nan 0.000 0.418 148 L N -0.977 120.308 121.223 0.104 0.000 2.093 148 L HA -0.122 4.218 4.340 0.000 0.000 0.208 148 L C 2.283 179.283 176.870 0.217 0.000 1.085 148 L CA 0.859 55.794 54.840 0.158 0.000 0.755 148 L CB -0.436 41.698 42.059 0.126 0.000 0.904 148 L HN 0.140 nan 8.230 nan 0.000 0.435 149 V N -0.919 119.120 119.914 0.208 0.000 2.379 149 V HA -0.216 3.904 4.120 0.000 0.000 0.245 149 V C 2.567 178.758 176.094 0.162 0.000 1.044 149 V CA 1.736 64.159 62.300 0.206 0.000 1.036 149 V CB -0.143 31.874 31.823 0.323 0.000 0.664 149 V HN 0.362 nan 8.190 nan 0.000 0.453 150 S N -0.758 115.034 115.700 0.153 0.000 2.368 150 S HA -0.253 4.217 4.470 0.000 0.000 0.225 150 S C 1.869 176.537 174.600 0.113 0.000 1.030 150 S CA 2.072 60.333 58.200 0.102 0.000 0.999 150 S CB -0.497 62.744 63.200 0.068 0.000 0.844 150 S HN 0.729 nan 8.310 nan 0.000 0.459 151 Y N 2.446 122.770 120.300 0.040 0.000 2.145 151 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 151 Y C 2.276 178.205 175.900 0.050 0.000 1.145 151 Y CA 1.662 59.786 58.100 0.041 0.000 1.148 151 Y CB -0.311 38.170 38.460 0.035 0.000 0.981 151 Y HN 0.095 nan 8.280 nan 0.000 0.507 152 E N 0.556 120.704 120.200 -0.086 0.000 2.106 152 E HA -0.155 4.195 4.350 0.000 0.000 0.192 152 E C 2.320 178.851 176.600 -0.115 0.000 0.984 152 E CA 1.244 57.542 56.400 -0.171 0.000 0.806 152 E CB -0.404 29.300 29.700 0.006 0.000 0.750 152 E HN 0.579 nan 8.360 nan 0.000 0.458 153 L N 0.422 121.624 121.223 -0.034 0.000 2.012 153 L HA -0.147 4.193 4.340 0.000 0.000 0.210 153 L C 2.123 178.996 176.870 0.005 0.000 1.073 153 L CA 0.929 55.765 54.840 -0.006 0.000 0.748 153 L CB -0.390 41.677 42.059 0.012 0.000 0.891 153 L HN 0.018 nan 8.230 nan 0.000 0.431 157 F N 2.141 122.059 119.950 -0.053 0.000 2.126 157 F HA -0.102 4.425 4.527 0.000 0.000 0.299 157 F C 1.735 177.515 175.800 -0.034 0.000 1.096 157 F CA 2.508 60.486 58.000 -0.036 0.000 1.255 157 F CB -0.247 38.735 39.000 -0.030 0.000 0.997 157 F HN 0.206 nan 8.300 nan 0.000 0.479 158 L N -0.862 120.259 121.223 -0.170 0.000 2.072 158 L HA -0.160 4.180 4.340 0.000 0.000 0.205 158 L C 2.368 179.119 176.870 -0.198 0.000 1.079 158 L CA 0.837 55.523 54.840 -0.257 0.000 0.752 158 L CB -0.890 41.113 42.059 -0.093 0.000 0.906 158 L HN -0.005 nan 8.230 nan 0.000 0.436 159 V N -0.269 119.573 119.914 -0.121 0.000 2.427 159 V HA -0.294 3.826 4.120 0.000 0.000 0.248 159 V C 2.484 178.519 176.094 -0.099 0.000 1.051 159 V CA 1.767 64.013 62.300 -0.089 0.000 1.048 159 V CB -0.522 31.266 31.823 -0.058 0.000 0.666 159 V HN 0.525 nan 8.190 nan 0.000 0.456 160 Q N 0.247 119.981 119.800 -0.110 0.000 2.119 160 Q HA -0.236 4.104 4.340 0.000 0.000 0.201 160 Q C 1.990 177.903 176.000 -0.145 0.000 0.972 160 Q CA 2.015 57.758 55.803 -0.100 0.000 0.847 160 Q CB -0.045 28.655 28.738 -0.064 0.000 0.903 160 Q HN 0.684 nan 8.270 nan 0.000 0.433 161 N N 0.593 119.141 118.700 -0.254 0.000 2.354 161 N HA -0.073 4.667 4.740 0.000 0.000 0.179 161 N C 1.177 176.585 175.510 -0.170 0.000 1.021 161 N CA 0.902 53.795 53.050 -0.261 0.000 0.887 161 N CB -0.077 38.136 38.487 -0.457 0.000 0.974 161 N HN 0.253 nan 8.380 nan 0.000 0.437 162 N N 0.688 119.299 118.700 -0.150 0.000 2.244 162 N HA -0.069 4.671 4.740 0.000 0.000 0.183 162 N C 1.322 176.790 175.510 -0.071 0.000 1.016 162 N CA 0.774 53.766 53.050 -0.096 0.000 0.866 162 N CB 0.000 38.439 38.487 -0.080 0.000 0.980 162 N HN 0.300 nan 8.380 nan 0.000 0.430 163 K N 1.180 121.538 120.400 -0.070 0.000 2.025 163 K HA -0.020 4.300 4.320 0.000 0.000 0.207 163 K C 1.659 178.232 176.600 -0.045 0.000 1.049 163 K CA 0.961 57.219 56.287 -0.049 0.000 0.933 163 K CB -0.022 32.452 32.500 -0.044 0.000 0.714 163 K HN 0.223 nan 8.250 nan 0.000 0.438 164 K N 0.528 120.894 120.400 -0.056 0.000 2.281 164 K HA -0.105 4.215 4.320 0.000 0.000 0.203 164 K C 1.537 178.113 176.600 -0.041 0.000 1.046 164 K CA 1.052 57.310 56.287 -0.047 0.000 0.938 164 K CB -0.079 32.389 32.500 -0.054 0.000 0.737 164 K HN 0.169 nan 8.250 nan 0.000 0.458 165 N N 0.172 118.844 118.700 -0.047 0.000 2.368 165 N HA -0.016 4.724 4.740 0.000 0.000 0.178 165 N C 1.628 177.120 175.510 -0.031 0.000 1.021 165 N CA 0.790 53.817 53.050 -0.039 0.000 0.875 165 N CB -0.053 38.407 38.487 -0.045 0.000 1.020 165 N HN -0.040 nan 8.380 nan 0.000 0.433 166 S N 2.110 117.791 115.700 -0.031 0.000 2.436 166 S HA 0.074 4.544 4.470 0.000 0.000 0.228 166 S C 2.059 176.649 174.600 -0.016 0.000 1.014 166 S CA 0.151 58.337 58.200 -0.024 0.000 0.950 166 S CB -0.205 62.980 63.200 -0.024 0.000 0.784 166 S HN 0.395 nan 8.310 nan 0.000 0.504 167 L N 0.313 121.527 121.223 -0.014 0.000 2.083 167 L HA -0.015 4.325 4.340 0.000 0.000 0.209 167 L C 2.371 179.238 176.870 -0.005 0.000 1.083 167 L CA 1.925 56.761 54.840 -0.006 0.000 0.752 167 L CB -1.391 40.664 42.059 -0.006 0.000 0.899 167 L HN 0.334 nan 8.230 nan 0.000 0.433 168 S N 1.592 117.286 115.700 -0.010 0.000 2.387 168 S HA 0.253 4.723 4.470 0.000 0.000 0.226 168 S C 1.541 176.133 174.600 -0.013 0.000 1.026 168 S CA 1.421 59.615 58.200 -0.010 0.000 0.972 168 S CB -1.068 62.124 63.200 -0.013 0.000 0.814 168 S HN 0.443 nan 8.310 nan 0.000 0.477 172 K N 0.466 120.850 120.400 -0.027 0.000 2.641 172 K HA -0.072 4.248 4.320 0.000 0.000 0.195 172 K C 0.718 177.315 176.600 -0.005 0.000 1.041 172 K CA 1.282 57.581 56.287 0.019 0.000 0.937 172 K CB -0.484 32.024 32.500 0.013 0.000 0.779 172 K HN 0.468 nan 8.250 nan 0.000 0.492 173 N N 0.123 118.761 118.700 -0.103 0.000 2.706 173 N HA 0.301 5.041 4.740 0.000 0.000 0.240 173 N C -1.943 173.422 175.510 -0.243 0.000 1.039 173 N CA -0.736 52.245 53.050 -0.116 0.000 0.888 173 N CB 0.017 38.435 38.487 -0.116 0.000 1.128 173 N HN 0.307 nan 8.380 nan 0.000 0.512 174 Y N 2.391 122.686 120.300 -0.008 0.000 2.409 174 Y HA 0.517 5.067 4.550 -0.000 0.000 0.339 174 Y C -1.646 174.249 175.900 -0.008 0.000 1.033 174 Y CA -1.864 56.233 58.100 -0.004 0.000 1.094 174 Y CB 1.425 39.893 38.460 0.013 0.000 1.210 174 Y HN 0.421 nan 8.280 nan 0.000 0.456 175 P HA 0.049 nan 4.420 nan 0.000 0.270 175 P C -0.256 177.101 177.300 0.094 0.000 1.223 175 P CA -0.253 62.890 63.100 0.071 0.000 0.785 175 P CB 0.604 32.318 31.700 0.023 0.000 0.923 176 T N -2.437 112.155 114.554 0.062 0.000 2.816 176 T HA 0.139 4.489 4.350 0.000 0.000 0.282 176 T C 1.388 176.143 174.700 0.091 0.000 0.993 176 T CA -0.216 61.925 62.100 0.069 0.000 0.994 176 T CB -0.451 68.446 68.868 0.049 0.000 1.025 176 T HN 0.335 nan 8.240 nan 0.000 0.529 177 T N 1.238 115.852 114.554 0.101 0.000 2.720 177 T HA -0.158 4.192 4.350 0.000 0.000 0.268 177 T C 1.805 176.594 174.700 0.147 0.000 1.037 177 T CA 1.730 63.913 62.100 0.139 0.000 1.144 177 T CB -0.564 68.372 68.868 0.113 0.000 0.864 177 T HN 0.904 nan 8.240 nan 0.000 0.444 178 D N 1.324 121.792 120.400 0.113 0.000 2.144 178 D HA -0.169 4.471 4.640 0.000 0.000 0.200 178 D C 1.965 178.343 176.300 0.130 0.000 0.978 178 D CA 0.967 55.041 54.000 0.122 0.000 0.833 178 D CB -0.395 40.461 40.800 0.093 0.000 0.961 178 D HN 0.396 nan 8.370 nan 0.000 0.470 179 Q N 0.298 120.147 119.800 0.082 0.000 2.050 179 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 179 Q C 2.689 178.732 176.000 0.072 0.000 0.980 179 Q CA 1.089 56.925 55.803 0.054 0.000 0.840 179 Q CB -0.065 28.672 28.738 -0.001 0.000 0.898 179 Q HN 0.331 nan 8.270 nan 0.000 0.424 180 L N -0.148 121.094 121.223 0.030 0.000 2.093 180 L HA -0.170 4.170 4.340 0.000 0.000 0.208 180 L C 2.470 179.218 176.870 -0.204 0.000 1.085 180 L CA 0.867 55.632 54.840 -0.126 0.000 0.755 180 L CB -0.577 41.468 42.059 -0.022 0.000 0.904 180 L HN 0.239 nan 8.230 nan 0.000 0.435 181 A N -0.559 122.328 122.820 0.112 0.000 1.877 181 A HA -0.298 4.022 4.320 0.000 0.000 0.216 181 A C 2.202 179.895 177.584 0.182 0.000 1.186 181 A CA 1.585 53.772 52.037 0.250 0.000 0.620 181 A CB -0.982 18.172 19.000 0.257 0.000 0.822 181 A HN 0.474 nan 8.150 nan 0.000 0.443 182 Y N -0.842 119.499 120.300 0.068 0.000 2.165 182 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 182 Y C 2.010 177.977 175.900 0.112 0.000 1.155 182 Y CA 2.272 60.415 58.100 0.072 0.000 1.164 182 Y CB -0.409 38.078 38.460 0.045 0.000 0.978 182 Y HN 0.373 nan 8.280 nan 0.000 0.513 183 F N -0.216 119.801 119.950 0.110 0.000 2.216 183 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 183 F C 1.371 177.128 175.800 -0.070 0.000 1.085 183 F CA 1.270 59.264 58.000 -0.011 0.000 1.326 183 F CB -0.788 38.019 39.000 -0.321 0.000 1.027 183 F HN 0.052 nan 8.300 nan 0.000 0.497 184 F N 0.957 120.829 119.950 -0.130 0.000 2.149 184 F HA -0.062 4.465 4.527 -0.000 0.000 0.294 184 F C 2.323 178.018 175.800 -0.176 0.000 1.095 184 F CA 1.296 59.136 58.000 -0.267 0.000 1.276 184 F CB -1.344 37.595 39.000 -0.102 0.000 1.023 184 F HN -0.101 nan 8.300 nan 0.000 0.480 185 D N -0.856 119.584 120.400 0.067 0.000 2.158 185 D HA -0.237 4.403 4.640 0.000 0.000 0.197 185 D C 2.073 178.363 176.300 -0.016 0.000 0.995 185 D CA 1.232 55.221 54.000 -0.019 0.000 0.846 185 D CB -0.714 40.025 40.800 -0.101 0.000 0.941 185 D HN 0.198 nan 8.370 nan 0.000 0.456 186 Y N 1.778 121.940 120.300 -0.231 0.000 2.133 186 Y HA -0.181 4.369 4.550 0.000 0.000 0.287 186 Y C 2.360 178.222 175.900 -0.063 0.000 1.134 186 Y CA 1.323 59.331 58.100 -0.155 0.000 1.133 186 Y CB -0.805 37.615 38.460 -0.066 0.000 0.987 186 Y HN -0.073 nan 8.280 nan 0.000 0.502 187 T N 0.909 115.390 114.554 -0.121 0.000 2.653 187 T HA -0.253 4.097 4.350 0.000 0.000 0.268 187 T C 1.676 176.446 174.700 0.116 0.000 1.035 187 T CA 2.098 64.142 62.100 -0.094 0.000 1.154 187 T CB -0.291 68.369 68.868 -0.346 0.000 0.862 187 T HN 0.488 nan 8.240 nan 0.000 0.441 188 E N 0.804 121.040 120.200 0.061 0.000 2.012 188 E HA -0.189 4.161 4.350 0.000 0.000 0.197 188 E C 2.440 179.105 176.600 0.109 0.000 1.007 188 E CA 1.066 57.521 56.400 0.092 0.000 0.816 188 E CB -0.264 29.466 29.700 0.050 0.000 0.762 188 E HN 0.359 nan 8.360 nan 0.000 0.451 189 R N 0.701 121.250 120.500 0.083 0.000 2.112 189 R HA -0.217 4.123 4.340 0.000 0.000 0.242 189 R C 2.345 178.686 176.300 0.068 0.000 1.137 189 R CA 1.744 57.890 56.100 0.076 0.000 0.944 189 R CB -0.222 30.127 30.300 0.082 0.000 0.857 189 R HN 0.148 nan 8.270 nan 0.000 0.435 190 I N -0.009 120.596 120.570 0.058 0.000 2.179 190 I HA -0.264 3.906 4.170 0.000 0.000 0.242 190 I C 1.924 177.931 176.117 -0.184 0.000 1.088 190 I CA 1.585 62.833 61.300 -0.088 0.000 1.357 190 I CB -1.084 36.786 38.000 -0.218 0.000 1.051 190 I HN 0.256 nan 8.210 nan 0.000 0.409 191 Y N 0.751 121.062 120.300 0.019 0.000 2.516 191 Y HA -0.057 4.494 4.550 0.000 0.000 0.291 191 Y C 2.660 178.633 175.900 0.122 0.000 1.131 191 Y CA 0.580 58.729 58.100 0.082 0.000 1.281 191 Y CB -0.207 38.326 38.460 0.123 0.000 1.013 191 Y HN 0.257 nan 8.280 nan 0.000 0.554 192 Q N -1.154 118.747 119.800 0.169 0.000 2.187 192 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 192 Q C 2.448 178.483 176.000 0.058 0.000 0.957 192 Q CA 1.250 57.114 55.803 0.102 0.000 0.857 192 Q CB -0.138 28.642 28.738 0.070 0.000 0.929 192 Q HN 0.315 nan 8.270 nan 0.000 0.453 193 S N 0.453 116.168 115.700 0.026 0.000 2.382 193 S HA -0.106 4.364 4.470 0.000 0.000 0.228 193 S C 1.811 176.405 174.600 -0.010 0.000 1.027 193 S CA 0.646 58.845 58.200 -0.001 0.000 0.991 193 S CB 0.043 63.229 63.200 -0.023 0.000 0.823 193 S HN 0.170 nan 8.310 nan 0.000 0.469 194 L N 1.030 122.237 121.223 -0.027 0.000 2.141 194 L HA 0.195 4.535 4.340 0.000 0.000 0.209 194 L C 2.012 178.917 176.870 0.060 0.000 1.094 194 L CA 1.750 56.582 54.840 -0.013 0.000 0.763 194 L CB -1.457 40.565 42.059 -0.062 0.000 0.908 194 L HN 0.586 nan 8.230 nan 0.000 0.437 195 G N -2.621 106.238 108.800 0.098 0.000 2.131 195 G HA2 -0.336 3.624 3.960 0.000 0.000 0.201 195 G HA3 -0.336 3.624 3.960 0.000 0.000 0.201 195 G C 0.795 175.788 174.900 0.155 0.000 1.000 195 G CA 0.293 45.451 45.100 0.096 0.000 0.680 195 G HN 0.281 nan 8.290 nan 0.000 0.514 196 F N 0.727 120.715 119.950 0.064 0.000 2.220 196 F HA 0.485 5.012 4.527 -0.000 0.000 0.290 196 F C 1.436 177.274 175.800 0.063 0.000 1.080 196 F CA 0.152 58.204 58.000 0.086 0.000 1.318 196 F CB 0.161 39.267 39.000 0.176 0.000 1.063 196 F HN 0.130 nan 8.300 nan 0.000 0.498 197 I N 1.763 122.345 120.570 0.019 0.000 2.471 197 I HA 0.032 4.202 4.170 0.000 0.000 0.286 197 I C 0.548 176.605 176.117 -0.100 0.000 1.079 197 I CA 0.302 61.542 61.300 -0.101 0.000 1.398 197 I CB 1.143 39.175 38.000 0.052 0.000 1.403 197 I HN 0.231 nan 8.210 nan 0.000 0.530 198 Q N 3.982 123.692 119.800 -0.150 0.000 2.245 198 Q HA 0.184 4.524 4.340 0.000 0.000 0.250 198 Q C -0.479 175.475 176.000 -0.076 0.000 0.830 198 Q CA 0.058 55.803 55.803 -0.097 0.000 0.950 198 Q CB 0.693 29.366 28.738 -0.109 0.000 1.124 198 Q HN 0.858 nan 8.270 nan 0.000 0.502 199 N N -2.246 116.401 118.700 -0.088 0.000 2.494 199 N HA 0.133 4.873 4.740 0.000 0.000 0.270 199 N C -0.027 175.447 175.510 -0.060 0.000 1.285 199 N CA -0.492 52.519 53.050 -0.065 0.000 0.812 199 N CB 0.921 39.369 38.487 -0.065 0.000 1.557 199 N HN -0.228 nan 8.380 nan 0.000 0.487 200 Q N 0.124 119.897 119.800 -0.044 0.000 2.437 200 Q HA 0.118 4.458 4.340 0.000 0.000 0.210 200 Q C 1.561 177.532 176.000 -0.048 0.000 0.972 200 Q CA 1.572 57.351 55.803 -0.040 0.000 0.903 200 Q CB -0.477 28.243 28.738 -0.031 0.000 0.967 200 Q HN 0.808 nan 8.270 nan 0.000 0.486 201 G N 1.053 109.821 108.800 -0.052 0.000 2.422 201 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 201 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 201 G C 0.752 175.618 174.900 -0.056 0.000 1.146 201 G CA 0.597 45.665 45.100 -0.053 0.000 0.769 201 G HN 0.347 nan 8.290 nan 0.000 0.547 205 K N 1.207 121.560 120.400 -0.078 0.000 2.155 205 K HA 0.040 4.360 4.320 0.000 0.000 0.203 205 K C 1.963 178.500 176.600 -0.104 0.000 1.052 205 K CA 1.177 57.420 56.287 -0.074 0.000 0.948 205 K CB 0.090 32.555 32.500 -0.058 0.000 0.728 205 K HN 0.191 nan 8.250 nan 0.000 0.448 206 L N 1.058 122.215 121.223 -0.111 0.000 2.056 206 L HA -0.188 4.152 4.340 0.000 0.000 0.207 206 L C 2.278 179.078 176.870 -0.116 0.000 1.078 206 L CA 1.399 56.178 54.840 -0.103 0.000 0.749 206 L CB -0.267 41.797 42.059 0.009 0.000 0.901 206 L HN 0.100 nan 8.230 nan 0.000 0.433 207 K N -0.365 119.848 120.400 -0.313 0.000 2.026 207 K HA -0.210 4.110 4.320 0.000 0.000 0.208 207 K C 2.237 178.736 176.600 -0.170 0.000 1.048 207 K CA 1.225 57.161 56.287 -0.585 0.000 0.929 207 K CB -0.227 31.859 32.500 -0.689 0.000 0.713 207 K HN 0.143 nan 8.250 nan 0.000 0.439 208 R N 1.196 121.672 120.500 -0.039 0.000 2.096 208 R HA -0.206 4.134 4.340 0.000 0.000 0.240 208 R C 2.391 178.707 176.300 0.026 0.000 1.139 208 R CA 1.662 57.794 56.100 0.053 0.000 0.952 208 R CB -0.437 29.867 30.300 0.005 0.000 0.854 208 R HN 0.156 nan 8.270 nan 0.000 0.436 209 L N 0.092 121.262 121.223 -0.088 0.000 1.989 209 L HA -0.209 4.131 4.340 0.000 0.000 0.211 209 L C 1.893 178.687 176.870 -0.127 0.000 1.071 209 L CA 1.862 56.593 54.840 -0.182 0.000 0.749 209 L CB -0.778 41.040 42.059 -0.401 0.000 0.890 209 L HN 0.185 nan 8.230 nan 0.000 0.431 210 Y N -1.681 118.667 120.300 0.080 0.000 2.263 210 Y HA -0.142 4.408 4.550 0.000 0.000 0.292 210 Y C 2.387 178.368 175.900 0.136 0.000 1.130 210 Y CA 1.271 59.446 58.100 0.126 0.000 1.179 210 Y CB -0.897 37.724 38.460 0.268 0.000 0.998 210 Y HN 0.172 nan 8.280 nan 0.000 0.532 211 Y N -0.230 120.269 120.300 0.331 0.000 2.181 211 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 211 Y C 2.670 178.643 175.900 0.122 0.000 1.146 211 Y CA 1.195 59.419 58.100 0.207 0.000 1.164 211 Y CB -0.825 37.721 38.460 0.144 0.000 0.982 211 Y HN -0.010 nan 8.280 nan 0.000 0.515 212 R N 0.049 120.693 120.500 0.239 0.000 2.091 212 R HA -0.191 4.149 4.340 0.000 0.000 0.238 212 R C 2.398 178.773 176.300 0.125 0.000 1.136 212 R CA 1.284 57.465 56.100 0.135 0.000 0.959 212 R CB -0.434 29.912 30.300 0.076 0.000 0.856 212 R HN 0.326 nan 8.270 nan 0.000 0.437 213 A N 0.863 123.770 122.820 0.146 0.000 1.908 213 A HA -0.157 4.163 4.320 0.000 0.000 0.218 213 A C 0.629 178.315 177.584 0.170 0.000 1.181 213 A CA 1.236 53.366 52.037 0.154 0.000 0.627 213 A CB -0.219 18.907 19.000 0.211 0.000 0.818 213 A HN 0.438 nan 8.150 nan 0.000 0.445 214 K N -0.636 119.885 120.400 0.201 0.000 5.393 214 K HA -0.131 4.189 4.320 0.000 0.000 0.381 214 K C -1.038 175.719 176.600 0.262 0.000 1.015 214 K CA 0.115 56.515 56.287 0.188 0.000 1.190 214 K CB -1.462 31.086 32.500 0.081 0.000 1.752 214 K HN 0.529 nan 8.250 nan 0.000 0.409 215 L N 3.009 124.371 121.223 0.232 0.000 2.499 215 L HA 0.007 4.347 4.340 0.000 0.000 0.273 215 L C 1.208 178.202 176.870 0.206 0.000 1.195 215 L CA 0.473 55.404 54.840 0.152 0.000 0.882 215 L CB 0.277 42.335 42.059 -0.002 0.000 1.133 215 L HN 0.400 nan 8.230 nan 0.000 0.483 216 E N 1.814 122.050 120.200 0.060 0.000 2.392 216 E HA -0.028 4.322 4.350 0.000 0.000 0.259 216 E C 0.516 177.045 176.600 -0.119 0.000 1.108 216 E CA -0.440 55.881 56.400 -0.132 0.000 0.916 216 E CB 0.992 30.563 29.700 -0.215 0.000 0.989 216 E HN 0.300 nan 8.360 nan 0.000 0.432 217 K N 2.207 122.514 120.400 -0.156 0.000 2.097 217 K HA -0.222 4.098 4.320 0.000 0.000 0.206 217 K C 1.459 177.982 176.600 -0.127 0.000 1.049 217 K CA 2.220 58.436 56.287 -0.117 0.000 0.933 217 K CB -0.319 32.121 32.500 -0.100 0.000 0.717 217 K HN 0.606 nan 8.250 nan 0.000 0.442 218 N N -0.458 118.165 118.700 -0.128 0.000 2.216 218 N HA -0.145 4.595 4.740 0.000 0.000 0.183 218 N C 1.437 176.878 175.510 -0.114 0.000 1.017 218 N CA 1.179 54.164 53.050 -0.109 0.000 0.861 218 N CB -0.155 38.275 38.487 -0.095 0.000 0.986 218 N HN 0.300 nan 8.380 nan 0.000 0.428 219 E N 0.089 120.218 120.200 -0.120 0.000 2.058 219 E HA -0.187 4.163 4.350 0.000 0.000 0.194 219 E C 1.869 178.335 176.600 -0.224 0.000 0.997 219 E CA 1.105 57.426 56.400 -0.132 0.000 0.801 219 E CB -0.197 29.447 29.700 -0.094 0.000 0.746 219 E HN 0.307 nan 8.360 nan 0.000 0.450 220 L N 1.869 122.933 121.223 -0.265 0.000 2.042 220 L HA -0.225 4.115 4.340 0.000 0.000 0.210 220 L C 1.629 178.311 176.870 -0.313 0.000 1.076 220 L CA 1.741 56.334 54.840 -0.412 0.000 0.749 220 L CB -0.546 41.309 42.059 -0.341 0.000 0.893 220 L HN 0.047 nan 8.230 nan 0.000 0.432 221 N N -0.147 118.440 118.700 -0.189 0.000 2.061 221 N HA -0.220 4.520 4.740 0.000 0.000 0.193 221 N C 1.841 177.288 175.510 -0.105 0.000 1.030 221 N CA 1.999 54.974 53.050 -0.125 0.000 0.856 221 N CB -0.454 37.977 38.487 -0.093 0.000 1.023 221 N HN 0.323 nan 8.380 nan 0.000 0.424 222 I N 1.161 121.664 120.570 -0.112 0.000 2.127 222 I HA -0.222 3.948 4.170 0.000 0.000 0.241 222 I C 2.217 178.283 176.117 -0.085 0.000 1.075 222 I CA 0.919 62.170 61.300 -0.081 0.000 1.334 222 I CB -0.385 37.573 38.000 -0.071 0.000 1.040 222 I HN 0.098 nan 8.210 nan 0.000 0.405 223 L N -0.196 120.926 121.223 -0.168 0.000 2.083 223 L HA -0.207 4.133 4.340 0.000 0.000 0.209 223 L C 2.208 179.065 176.870 -0.021 0.000 1.083 223 L CA 1.059 55.806 54.840 -0.155 0.000 0.752 223 L CB -0.726 41.047 42.059 -0.477 0.000 0.899 223 L HN 0.307 nan 8.230 nan 0.000 0.433 224 N N 0.330 118.991 118.700 -0.065 0.000 2.166 224 N HA -0.071 4.669 4.740 0.000 0.000 0.186 224 N C 1.070 176.655 175.510 0.124 0.000 1.019 224 N CA 0.991 54.123 53.050 0.138 0.000 0.856 224 N CB -0.372 38.195 38.487 0.135 0.000 0.993 224 N HN 0.299 nan 8.380 nan 0.000 0.426 228 S N 1.038 116.762 115.700 0.040 0.000 2.383 228 S HA -0.061 4.409 4.470 0.000 0.000 0.227 228 S C 2.011 176.653 174.600 0.070 0.000 1.026 228 S CA 1.424 59.725 58.200 0.167 0.000 0.981 228 S CB -0.133 63.183 63.200 0.194 0.000 0.818 228 S HN 0.464 nan 8.310 nan 0.000 0.472 229 A N 1.579 124.418 122.820 0.031 0.000 1.865 229 A HA -0.081 4.239 4.320 0.000 0.000 0.217 229 A C 2.361 179.939 177.584 -0.009 0.000 1.191 229 A CA 1.782 53.826 52.037 0.012 0.000 0.623 229 A CB -1.117 17.887 19.000 0.007 0.000 0.826 229 A HN 0.335 nan 8.150 nan 0.000 0.444 230 V N 0.083 119.974 119.914 -0.038 0.000 2.332 230 V HA -0.305 3.815 4.120 0.000 0.000 0.248 230 V C 2.521 178.575 176.094 -0.067 0.000 1.055 230 V CA 2.429 64.682 62.300 -0.079 0.000 1.038 230 V CB -0.850 30.879 31.823 -0.157 0.000 0.651 230 V HN 0.773 nan 8.190 nan 0.000 0.450 231 E N 0.386 120.567 120.200 -0.032 0.000 2.058 231 E HA -0.275 4.075 4.350 0.000 0.000 0.194 231 E C 2.288 178.902 176.600 0.023 0.000 0.997 231 E CA 1.591 58.004 56.400 0.021 0.000 0.801 231 E CB -0.088 29.694 29.700 0.135 0.000 0.746 231 E HN 0.592 nan 8.360 nan 0.000 0.450 232 K N 0.017 120.434 120.400 0.029 0.000 2.074 232 K HA -0.188 4.132 4.320 0.000 0.000 0.209 232 K C 2.368 178.971 176.600 0.004 0.000 1.048 232 K CA 1.171 57.470 56.287 0.020 0.000 0.926 232 K CB -0.126 32.386 32.500 0.021 0.000 0.713 232 K HN -0.012 nan 8.250 nan 0.000 0.444 233 R N 1.128 121.623 120.500 -0.007 0.000 2.073 233 R HA -0.027 4.313 4.340 0.000 0.000 0.234 233 R C 2.235 178.524 176.300 -0.019 0.000 1.134 233 R CA 1.244 57.335 56.100 -0.016 0.000 0.952 233 R CB -0.781 29.504 30.300 -0.026 0.000 0.850 233 R HN 0.269 nan 8.270 nan 0.000 0.433 234 I N 1.146 121.699 120.570 -0.028 0.000 2.151 234 I HA -0.309 3.861 4.170 0.000 0.000 0.243 234 I C 1.452 177.563 176.117 -0.011 0.000 1.080 234 I CA 1.612 62.895 61.300 -0.027 0.000 1.339 234 I CB -0.388 37.590 38.000 -0.037 0.000 1.039 234 I HN 0.075 nan 8.210 nan 0.000 0.409 235 D N 0.309 120.709 120.400 -0.001 0.000 2.348 235 D HA -0.076 4.564 4.640 0.000 0.000 0.216 235 D C 1.930 178.232 176.300 0.003 0.000 0.970 235 D CA 0.912 54.916 54.000 0.005 0.000 0.889 235 D CB 0.166 40.974 40.800 0.014 0.000 0.912 235 D HN 0.261 nan 8.370 nan 0.000 0.524 236 L N -0.125 121.098 121.223 -0.000 0.000 2.463 236 L HA 0.037 4.377 4.340 0.000 0.000 0.219 236 L C 2.120 178.989 176.870 -0.002 0.000 1.088 236 L CA 0.875 55.714 54.840 -0.000 0.000 0.849 236 L CB 0.202 42.260 42.059 -0.001 0.000 1.012 236 L HN -0.136 nan 8.230 nan 0.000 0.468 237 T N -0.322 114.230 114.554 -0.004 0.000 2.852 237 T HA 0.005 4.355 4.350 0.000 0.000 0.256 237 T C 0.617 175.316 174.700 -0.002 0.000 1.038 237 T CA 0.986 63.083 62.100 -0.005 0.000 1.141 237 T CB 0.063 68.927 68.868 -0.008 0.000 0.869 237 T HN 0.324 nan 8.240 nan 0.000 0.439 238 K N 0.000 120.399 120.400 -0.002 0.000 2.780 238 K HA 0.000 4.320 4.320 0.000 0.000 0.191 238 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 238 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543