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 3m5w_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXRVLTGLQ PSGDLHIGNY FGAIKQXVDA QEKSQXFXFI ANYHAXTSSQ DATA SEQUENCE DGEKLKQNSL KAAAAFLSLG IDPQKSVFWL QSDVKEVXEL YWILSQFTPX DATA SEQUENCE GLLERAHSYK DKVAKGLSAS HGLFSYPVLX AADILLFDTR IVPVGKDQIQ DATA SEQUENCE HVEIARDIAL KVNNEWGEIF TLPEARVNEX XAVVVGTDGA KXSKSYQNTI DATA SEQUENCE DIFSSEKTLK KQISSIVTDS TALEDPKDHE NCNIFKIAKL FLDESGQKEL DATA SEQUENCE QIRYEKGGEG YGHFKIYLNE LVNAYFKEAR EKYNELLEKP SHLKEILDFG DATA SEQUENCE ATKARKIAQE KXQKIYEKIG L 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 0.000 175.530 175.510 0.034 0.000 1.280 -1 N CA 0.000 53.068 53.050 0.030 0.000 0.885 -1 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 V N 5.388 125.372 119.914 0.117 0.000 2.495 3 V HA 0.643 4.759 4.120 -0.007 0.000 0.298 3 V C -0.873 175.316 176.094 0.158 0.000 1.031 3 V CA -0.800 61.562 62.300 0.104 0.000 0.871 3 V CB 1.756 33.634 31.823 0.092 0.000 0.988 3 V HN 0.594 nan 8.190 nan 0.000 0.432 4 L N 4.522 125.822 121.223 0.129 0.000 2.436 4 L HA 0.795 5.131 4.340 -0.007 0.000 0.268 4 L C -0.914 176.031 176.870 0.125 0.000 0.974 4 L CA 0.128 55.082 54.840 0.190 0.000 0.826 4 L CB 2.257 44.439 42.059 0.206 0.000 1.291 4 L HN 0.765 nan 8.230 nan 0.000 0.406 5 T N 3.414 117.997 114.554 0.049 0.000 2.928 5 T HA 0.564 4.910 4.350 -0.007 0.000 0.296 5 T C -0.018 174.371 174.700 -0.518 0.000 1.000 5 T CA -0.472 61.547 62.100 -0.136 0.000 0.989 5 T CB 1.737 70.517 68.868 -0.146 0.000 1.005 5 T HN 0.837 nan 8.240 nan 0.000 0.442 6 G N 2.568 110.992 108.800 -0.625 0.000 2.325 6 G HA2 0.616 4.572 3.960 -0.007 0.000 0.298 6 G HA3 0.616 4.572 3.960 -0.007 0.000 0.298 6 G C -0.627 173.859 174.900 -0.689 0.000 1.134 6 G CA -0.573 43.818 45.100 -1.181 0.000 0.876 6 G HN 0.686 nan 8.290 nan 0.000 0.452 7 L N 2.187 122.973 121.223 -0.729 0.000 2.305 7 L HA 0.355 4.691 4.340 -0.007 0.000 0.284 7 L C 0.501 177.214 176.870 -0.262 0.000 1.013 7 L CA -0.685 53.874 54.840 -0.469 0.000 0.819 7 L CB 1.970 43.605 42.059 -0.708 0.000 1.227 7 L HN 0.520 nan 8.230 nan 0.000 0.417 8 Q N 5.156 124.882 119.800 -0.125 0.000 2.271 8 Q HA 0.103 4.439 4.340 -0.007 0.000 0.273 8 Q C -1.443 174.576 176.000 0.032 0.000 1.051 8 Q CA -1.244 54.531 55.803 -0.047 0.000 0.901 8 Q CB 1.299 30.013 28.738 -0.039 0.000 1.174 8 Q HN 0.365 nan 8.270 nan 0.000 0.385 9 P HA -0.065 nan 4.420 nan 0.000 0.229 9 P C -0.067 177.254 177.300 0.036 0.000 1.160 9 P CA 0.501 63.627 63.100 0.044 0.000 0.777 9 P CB 0.195 31.901 31.700 0.010 0.000 0.814 10 S N -0.588 115.124 115.700 0.020 0.000 2.601 10 S HA 0.562 5.028 4.470 -0.007 0.000 0.271 10 S C 0.642 175.251 174.600 0.015 0.000 1.305 10 S CA 0.158 58.366 58.200 0.013 0.000 1.022 10 S CB 0.479 63.681 63.200 0.003 0.000 0.940 10 S HN 0.485 nan 8.310 nan 0.000 0.525 11 G N 1.177 109.986 108.800 0.014 0.000 2.707 11 G HA2 -0.032 3.924 3.960 -0.007 0.000 0.686 11 G HA3 -0.032 3.924 3.960 -0.007 0.000 0.686 11 G C -1.522 173.385 174.900 0.012 0.000 1.315 11 G CA -0.656 44.454 45.100 0.017 0.000 0.832 11 G HN 0.833 nan 8.290 nan 0.000 0.573 12 D N 0.442 120.856 120.400 0.024 0.000 2.249 12 D HA 0.434 5.070 4.640 -0.007 0.000 0.246 12 D C 1.068 177.367 176.300 -0.002 0.000 1.114 12 D CA -0.211 53.799 54.000 0.017 0.000 0.854 12 D CB 1.472 42.291 40.800 0.031 0.000 1.132 12 D HN 0.439 nan 8.370 nan 0.000 0.461 13 L N 2.835 124.030 121.223 -0.048 0.000 2.456 13 L HA 0.079 4.415 4.340 -0.007 0.000 0.272 13 L C 0.555 177.344 176.870 -0.136 0.000 1.189 13 L CA 0.246 54.998 54.840 -0.146 0.000 0.846 13 L CB 0.182 42.149 42.059 -0.152 0.000 1.111 13 L HN 0.568 nan 8.230 nan 0.000 0.475 14 H N 0.277 119.287 119.070 -0.100 0.000 2.960 14 H HA 0.392 4.943 4.556 -0.007 0.000 0.303 14 H C 0.620 175.908 175.328 -0.067 0.000 1.412 14 H CA -0.970 55.007 56.048 -0.118 0.000 1.227 14 H CB 0.511 30.245 29.762 -0.046 0.000 1.912 14 H HN 0.199 nan 8.280 nan 0.000 0.583 15 I N 0.476 121.227 120.570 0.302 0.000 2.248 15 I HA -0.163 4.003 4.170 -0.007 0.000 0.248 15 I C 2.429 178.827 176.117 0.468 0.000 1.107 15 I CA 2.072 63.599 61.300 0.378 0.000 1.373 15 I CB -1.854 36.378 38.000 0.388 0.000 1.055 15 I HN 0.934 nan 8.210 nan 0.000 0.418 16 G N 0.955 110.118 108.800 0.604 0.000 2.404 16 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.215 16 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.215 16 G C 1.473 176.483 174.900 0.183 0.000 1.174 16 G CA 0.468 45.820 45.100 0.421 0.000 0.780 16 G HN 0.337 nan 8.290 nan 0.000 0.537 17 N N -0.222 118.401 118.700 -0.129 0.000 2.132 17 N HA -0.180 4.556 4.740 -0.007 0.000 0.191 17 N C 1.750 177.236 175.510 -0.040 0.000 1.015 17 N CA 1.468 54.402 53.050 -0.193 0.000 0.864 17 N CB -0.437 37.804 38.487 -0.410 0.000 1.006 17 N HN 0.548 nan 8.380 nan 0.000 0.430 18 Y N -0.091 120.126 120.300 -0.138 0.000 2.177 18 Y HA 0.033 4.580 4.550 -0.006 0.000 0.291 18 Y C 1.765 177.515 175.900 -0.250 0.000 1.117 18 Y CA 1.123 59.094 58.100 -0.214 0.000 1.114 18 Y CB -0.454 37.824 38.460 -0.303 0.000 1.017 18 Y HN -0.146 nan 8.280 nan 0.000 0.505 19 F N 0.039 120.052 119.950 0.103 0.000 2.604 19 F HA 0.098 4.620 4.527 -0.007 0.000 0.298 19 F C 2.305 178.050 175.800 -0.092 0.000 1.131 19 F CA 1.069 59.034 58.000 -0.058 0.000 1.457 19 F CB -0.672 38.303 39.000 -0.041 0.000 1.095 19 F HN 0.163 nan 8.300 nan 0.000 0.574 20 G N -0.930 107.913 108.800 0.071 0.000 2.437 20 G HA2 0.192 4.148 3.960 -0.007 0.000 0.212 20 G HA3 0.192 4.148 3.960 -0.007 0.000 0.212 20 G C 1.532 176.420 174.900 -0.020 0.000 1.174 20 G CA 0.838 45.963 45.100 0.041 0.000 0.811 20 G HN 0.376 nan 8.290 nan 0.000 0.537 21 A N -0.623 122.160 122.820 -0.061 0.000 1.937 21 A HA 0.443 4.759 4.320 -0.007 0.000 0.198 21 A C 2.049 179.575 177.584 -0.097 0.000 1.635 21 A CA 0.038 52.041 52.037 -0.057 0.000 1.111 21 A CB 0.055 19.043 19.000 -0.022 0.000 1.165 21 A HN 0.161 nan 8.150 nan 0.000 0.460 22 I N 0.212 120.697 120.570 -0.140 0.000 2.406 22 I HA -0.136 4.030 4.170 -0.007 0.000 0.249 22 I C 2.395 178.351 176.117 -0.269 0.000 1.122 22 I CA 1.486 62.716 61.300 -0.116 0.000 1.431 22 I CB -0.159 37.847 38.000 0.010 0.000 1.087 22 I HN 0.328 nan 8.210 nan 0.000 0.424 23 K N 1.007 121.044 120.400 -0.606 0.000 2.063 23 K HA -0.182 4.134 4.320 -0.007 0.000 0.208 23 K C 0.993 177.451 176.600 -0.237 0.000 1.048 23 K CA 1.176 57.110 56.287 -0.587 0.000 0.928 23 K CB 0.089 32.109 32.500 -0.801 0.000 0.713 23 K HN 0.197 nan 8.250 nan 0.000 0.442 27 D N 1.186 121.570 120.400 -0.027 0.000 2.289 27 D HA 0.172 4.808 4.640 -0.007 0.000 0.207 27 D C 1.988 178.284 176.300 -0.006 0.000 0.966 27 D CA 1.260 55.252 54.000 -0.013 0.000 0.868 27 D CB 0.343 41.133 40.800 -0.017 0.000 0.943 27 D HN 0.502 nan 8.370 nan 0.000 0.514 28 A N 0.915 123.730 122.820 -0.009 0.000 2.015 28 A HA -0.208 4.108 4.320 -0.007 0.000 0.219 28 A C 2.024 179.615 177.584 0.011 0.000 1.163 28 A CA 0.990 53.028 52.037 0.002 0.000 0.646 28 A CB -0.481 18.521 19.000 0.003 0.000 0.806 28 A HN 0.189 nan 8.150 nan 0.000 0.448 29 Q N -0.796 119.007 119.800 0.006 0.000 2.197 29 Q HA -0.308 4.028 4.340 -0.007 0.000 0.211 29 Q C 2.006 178.016 176.000 0.017 0.000 0.993 29 Q CA 1.978 57.787 55.803 0.010 0.000 0.883 29 Q CB -0.193 28.545 28.738 -0.001 0.000 0.916 29 Q HN 0.798 nan 8.270 nan 0.000 0.418 30 E N 1.076 121.285 120.200 0.015 0.000 2.047 30 E HA -0.175 4.171 4.350 -0.007 0.000 0.191 30 E C 1.533 178.147 176.600 0.023 0.000 0.987 30 E CA 1.666 58.077 56.400 0.018 0.000 0.799 30 E CB 0.105 29.814 29.700 0.016 0.000 0.752 30 E HN 0.375 nan 8.360 nan 0.000 0.449 31 K N -1.193 119.221 120.400 0.023 0.000 2.355 31 K HA 0.288 4.604 4.320 -0.007 0.000 0.198 31 K C 0.060 176.680 176.600 0.033 0.000 1.039 31 K CA -0.115 56.187 56.287 0.026 0.000 1.075 31 K CB 0.797 33.310 32.500 0.021 0.000 0.870 31 K HN -0.131 nan 8.250 nan 0.000 0.540 32 S N 0.843 116.565 115.700 0.036 0.000 2.690 32 S HA 0.212 4.678 4.470 -0.007 0.000 0.291 32 S C -0.761 173.881 174.600 0.070 0.000 1.138 32 S CA -0.820 57.411 58.200 0.050 0.000 1.013 32 S CB 1.859 65.088 63.200 0.047 0.000 1.053 32 S HN 0.281 nan 8.310 nan 0.000 0.539 38 I N 2.654 122.886 120.570 -0.563 0.000 2.436 38 I HA 0.322 4.488 4.170 -0.007 0.000 0.289 38 I C 0.752 176.778 176.117 -0.152 0.000 1.083 38 I CA -0.300 60.793 61.300 -0.344 0.000 1.372 38 I CB 0.689 38.540 38.000 -0.249 0.000 1.408 38 I HN 0.875 nan 8.210 nan 0.000 0.516 39 A N 6.871 129.622 122.820 -0.116 0.000 3.056 39 A HA 0.118 4.433 4.320 -0.007 0.000 0.274 39 A C 1.298 178.914 177.584 0.052 0.000 1.661 39 A CA -0.526 51.587 52.037 0.126 0.000 1.363 39 A CB -0.845 18.250 19.000 0.158 0.000 1.139 39 A HN 0.790 nan 8.150 nan 0.000 0.598 40 N N -0.031 118.630 118.700 -0.065 0.000 2.446 40 N HA -0.142 4.594 4.740 -0.007 0.000 0.179 40 N C 0.728 176.169 175.510 -0.115 0.000 1.054 40 N CA 0.924 53.907 53.050 -0.112 0.000 0.905 40 N CB -0.423 37.965 38.487 -0.164 0.000 0.973 40 N HN 0.538 nan 8.380 nan 0.000 0.448 41 Y N 1.502 121.734 120.300 -0.112 0.000 2.220 41 Y HA -0.023 4.523 4.550 -0.006 0.000 0.291 41 Y C 2.447 178.203 175.900 -0.240 0.000 1.129 41 Y CA 0.937 58.912 58.100 -0.207 0.000 1.161 41 Y CB -0.653 37.617 38.460 -0.317 0.000 0.997 41 Y HN 0.234 nan 8.280 nan 0.000 0.522 42 H N -0.490 118.660 119.070 0.134 0.000 2.421 42 H HA 0.076 4.628 4.556 -0.007 0.000 0.298 42 H C 1.512 176.818 175.328 -0.036 0.000 1.087 42 H CA 0.688 56.742 56.048 0.010 0.000 1.330 42 H CB -0.693 29.046 29.762 -0.039 0.000 1.388 42 H HN 0.252 nan 8.280 nan 0.000 0.526 46 S N 1.235 116.940 115.700 0.009 0.000 2.421 46 S HA 0.474 4.940 4.470 -0.007 0.000 0.224 46 S C 0.862 175.471 174.600 0.016 0.000 1.035 46 S CA 0.625 58.828 58.200 0.005 0.000 0.953 46 S CB 0.109 63.303 63.200 -0.012 0.000 0.810 46 S HN 0.741 nan 8.310 nan 0.000 0.497 47 S N -0.369 115.343 115.700 0.019 0.000 2.546 47 S HA 0.573 5.039 4.470 -0.007 0.000 0.274 47 S C -1.251 173.365 174.600 0.027 0.000 1.121 47 S CA -0.602 57.610 58.200 0.021 0.000 0.887 47 S CB 1.878 65.087 63.200 0.015 0.000 1.094 47 S HN 0.188 nan 8.310 nan 0.000 0.474 48 Q N 1.461 121.277 119.800 0.028 0.000 2.155 48 Q HA 0.305 4.641 4.340 -0.007 0.000 0.220 48 Q C -0.917 175.098 176.000 0.025 0.000 0.819 48 Q CA -0.153 55.668 55.803 0.031 0.000 1.032 48 Q CB 0.580 29.339 28.738 0.036 0.000 1.151 48 Q HN 0.599 nan 8.270 nan 0.000 0.487 49 D N -0.070 120.342 120.400 0.020 0.000 2.470 49 D HA 0.111 4.747 4.640 -0.007 0.000 0.226 49 D C 1.244 177.553 176.300 0.014 0.000 1.196 49 D CA 0.024 54.034 54.000 0.016 0.000 0.979 49 D CB 0.461 41.269 40.800 0.014 0.000 1.059 49 D HN 0.297 nan 8.370 nan 0.000 0.515 50 G N 3.311 112.119 108.800 0.015 0.000 2.469 50 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.220 50 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.220 50 G C 1.182 176.086 174.900 0.007 0.000 1.136 50 G CA 1.003 46.110 45.100 0.012 0.000 0.759 50 G HN 0.621 nan 8.290 nan 0.000 0.562 51 E N 0.499 120.703 120.200 0.007 0.000 2.072 51 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 51 E C 2.287 178.889 176.600 0.002 0.000 0.985 51 E CA 1.373 57.776 56.400 0.004 0.000 0.801 51 E CB -0.300 29.403 29.700 0.005 0.000 0.750 51 E HN 0.472 nan 8.360 nan 0.000 0.452 52 K N 0.566 120.969 120.400 0.005 0.000 2.057 52 K HA -0.141 4.175 4.320 -0.007 0.000 0.207 52 K C 2.314 178.915 176.600 0.002 0.000 1.049 52 K CA 1.430 57.720 56.287 0.005 0.000 0.931 52 K CB -0.147 32.358 32.500 0.007 0.000 0.714 52 K HN 0.215 nan 8.250 nan 0.000 0.440 53 L N 1.006 122.230 121.223 0.002 0.000 2.083 53 L HA -0.174 4.162 4.340 -0.007 0.000 0.209 53 L C 2.739 179.603 176.870 -0.011 0.000 1.083 53 L CA 1.447 56.285 54.840 -0.003 0.000 0.752 53 L CB -0.426 41.633 42.059 -0.001 0.000 0.899 53 L HN 0.249 nan 8.230 nan 0.000 0.433 54 K N 0.283 120.677 120.400 -0.010 0.000 2.057 54 K HA -0.255 4.061 4.320 -0.007 0.000 0.206 54 K C 2.241 178.831 176.600 -0.017 0.000 1.050 54 K CA 1.724 58.002 56.287 -0.016 0.000 0.935 54 K CB -0.055 32.437 32.500 -0.013 0.000 0.715 54 K HN 0.408 nan 8.250 nan 0.000 0.439 55 Q N 0.318 120.111 119.800 -0.011 0.000 2.050 55 Q HA -0.192 4.144 4.340 -0.007 0.000 0.202 55 Q C 1.501 177.496 176.000 -0.008 0.000 0.980 55 Q CA 1.700 57.496 55.803 -0.013 0.000 0.840 55 Q CB -0.267 28.467 28.738 -0.007 0.000 0.898 55 Q HN 0.226 nan 8.270 nan 0.000 0.424 56 N N 0.622 119.321 118.700 -0.001 0.000 2.104 56 N HA -0.118 4.618 4.740 -0.007 0.000 0.190 56 N C 1.919 177.434 175.510 0.008 0.000 1.024 56 N CA 1.646 54.700 53.050 0.007 0.000 0.853 56 N CB -0.473 38.018 38.487 0.007 0.000 1.008 56 N HN 0.249 nan 8.380 nan 0.000 0.424 57 S N 0.984 116.680 115.700 -0.006 0.000 2.348 57 S HA -0.009 4.457 4.470 -0.007 0.000 0.221 57 S C 2.109 176.710 174.600 0.000 0.000 1.033 57 S CA 0.679 58.872 58.200 -0.012 0.000 1.010 57 S CB -0.357 62.818 63.200 -0.042 0.000 0.891 57 S HN 0.232 nan 8.310 nan 0.000 0.442 58 L N 1.230 122.445 121.223 -0.013 0.000 1.990 58 L HA -0.239 4.097 4.340 -0.007 0.000 0.213 58 L C 2.523 179.384 176.870 -0.015 0.000 1.072 58 L CA 1.567 56.395 54.840 -0.019 0.000 0.755 58 L CB -0.546 41.489 42.059 -0.041 0.000 0.889 58 L HN 0.276 nan 8.230 nan 0.000 0.432 59 K N -0.281 120.110 120.400 -0.015 0.000 2.074 59 K HA -0.221 4.095 4.320 -0.007 0.000 0.209 59 K C 2.193 178.823 176.600 0.051 0.000 1.048 59 K CA 1.543 57.838 56.287 0.014 0.000 0.926 59 K CB -0.359 32.169 32.500 0.046 0.000 0.713 59 K HN 0.350 nan 8.250 nan 0.000 0.444 60 A N 1.513 124.371 122.820 0.063 0.000 1.883 60 A HA -0.174 4.142 4.320 -0.007 0.000 0.217 60 A C 2.403 180.168 177.584 0.302 0.000 1.186 60 A CA 2.057 54.179 52.037 0.143 0.000 0.624 60 A CB -0.857 18.257 19.000 0.191 0.000 0.822 60 A HN 0.363 nan 8.150 nan 0.000 0.444 61 A N -0.355 122.620 122.820 0.258 0.000 1.902 61 A HA 0.155 4.471 4.320 -0.007 0.000 0.217 61 A C 2.497 180.267 177.584 0.310 0.000 1.181 61 A CA 2.202 54.470 52.037 0.385 0.000 0.623 61 A CB -0.972 18.142 19.000 0.189 0.000 0.818 61 A HN 1.075 nan 8.150 nan 0.000 0.443 62 A N -0.251 122.647 122.820 0.130 0.000 1.898 62 A HA 0.235 4.551 4.320 -0.007 0.000 0.216 62 A C 2.506 180.142 177.584 0.086 0.000 1.181 62 A CA 1.881 53.951 52.037 0.054 0.000 0.620 62 A CB -1.003 17.903 19.000 -0.157 0.000 0.819 62 A HN 1.016 nan 8.150 nan 0.000 0.442 63 A N -0.849 121.954 122.820 -0.029 0.000 1.883 63 A HA -0.038 4.278 4.320 -0.007 0.000 0.217 63 A C 1.949 179.433 177.584 -0.167 0.000 1.186 63 A CA 1.675 53.483 52.037 -0.382 0.000 0.624 63 A CB -0.786 17.809 19.000 -0.674 0.000 0.822 63 A HN 0.458 nan 8.150 nan 0.000 0.444 64 F N -0.214 119.755 119.950 0.032 0.000 2.146 64 F HA -0.029 4.494 4.527 -0.006 0.000 0.298 64 F C 2.135 177.854 175.800 -0.136 0.000 1.096 64 F CA 1.044 59.021 58.000 -0.037 0.000 1.275 64 F CB -0.556 38.396 39.000 -0.080 0.000 1.008 64 F HN 0.079 nan 8.300 nan 0.000 0.480 65 L N -0.945 120.287 121.223 0.016 0.000 2.042 65 L HA -0.270 4.066 4.340 -0.007 0.000 0.210 65 L C 2.510 179.403 176.870 0.039 0.000 1.076 65 L CA 1.380 56.184 54.840 -0.060 0.000 0.749 65 L CB -0.753 41.309 42.059 0.005 0.000 0.893 65 L HN 0.076 nan 8.230 nan 0.000 0.432 66 S N -0.238 115.524 115.700 0.103 0.000 2.382 66 S HA -0.088 4.378 4.470 -0.007 0.000 0.228 66 S C 1.764 176.467 174.600 0.171 0.000 1.027 66 S CA 1.033 59.333 58.200 0.166 0.000 0.991 66 S CB -0.149 63.214 63.200 0.273 0.000 0.823 66 S HN 0.325 nan 8.310 nan 0.000 0.469 67 L N 0.186 121.518 121.223 0.182 0.000 2.599 67 L HA 0.207 4.543 4.340 -0.007 0.000 0.230 67 L C 1.612 178.600 176.870 0.195 0.000 1.141 67 L CA 0.537 55.508 54.840 0.219 0.000 0.877 67 L CB -0.105 42.117 42.059 0.272 0.000 1.009 67 L HN 0.538 nan 8.230 nan 0.000 0.447 68 G N -0.147 108.718 108.800 0.107 0.000 2.273 68 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.162 68 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.162 68 G C 0.198 175.098 174.900 0.001 0.000 1.006 68 G CA -0.728 44.409 45.100 0.062 0.000 0.704 68 G HN 0.127 nan 8.290 nan 0.000 0.487 69 I N 2.199 122.737 120.570 -0.054 0.000 2.662 69 I HA 0.133 4.299 4.170 -0.007 0.000 0.285 69 I C -0.134 175.891 176.117 -0.152 0.000 1.161 69 I CA 0.313 61.507 61.300 -0.177 0.000 1.415 69 I CB 0.657 38.382 38.000 -0.458 0.000 1.385 69 I HN 0.070 nan 8.210 nan 0.000 0.552 70 D N 10.076 130.425 120.400 -0.086 0.000 2.427 70 D HA 0.238 4.874 4.640 -0.007 0.000 0.226 70 D C -1.727 174.582 176.300 0.014 0.000 1.076 70 D CA -2.358 51.630 54.000 -0.020 0.000 0.849 70 D CB 1.716 42.520 40.800 0.007 0.000 1.052 70 D HN 0.171 nan 8.370 nan 0.000 0.515 71 P HA -0.117 nan 4.420 nan 0.000 0.223 71 P C 1.118 178.561 177.300 0.238 0.000 1.144 71 P CA 0.792 63.999 63.100 0.179 0.000 0.783 71 P CB 0.521 32.392 31.700 0.285 0.000 0.771 72 Q N -0.151 119.765 119.800 0.194 0.000 2.204 72 Q HA 0.012 4.348 4.340 -0.007 0.000 0.198 72 Q C 1.833 177.898 176.000 0.109 0.000 0.946 72 Q CA 1.108 57.036 55.803 0.209 0.000 0.859 72 Q CB -0.025 28.796 28.738 0.139 0.000 0.946 72 Q HN 0.312 nan 8.270 nan 0.000 0.474 73 K N -0.369 120.066 120.400 0.058 0.000 2.366 73 K HA 0.070 4.386 4.320 -0.007 0.000 0.198 73 K C 0.798 177.392 176.600 -0.009 0.000 1.044 73 K CA 0.198 56.501 56.287 0.026 0.000 0.973 73 K CB 0.409 32.921 32.500 0.019 0.000 0.767 73 K HN -0.118 nan 8.250 nan 0.000 0.475 74 S N -0.483 115.201 115.700 -0.027 0.000 2.745 74 S HA 0.472 4.938 4.470 -0.007 0.000 0.306 74 S C -1.077 173.421 174.600 -0.169 0.000 1.137 74 S CA -0.862 57.291 58.200 -0.080 0.000 0.900 74 S CB 2.095 65.277 63.200 -0.030 0.000 1.176 74 S HN -0.210 nan 8.310 nan 0.000 0.520 75 V N 2.490 122.226 119.914 -0.296 0.000 2.357 75 V HA 0.551 4.667 4.120 -0.007 0.000 0.284 75 V C -1.261 174.928 176.094 0.158 0.000 1.018 75 V CA -0.436 61.671 62.300 -0.322 0.000 0.841 75 V CB 0.666 31.903 31.823 -0.976 0.000 0.991 75 V HN 0.704 nan 8.190 nan 0.000 0.437 76 F N 7.251 127.248 119.950 0.078 0.000 2.539 76 F HA 0.816 5.339 4.527 -0.006 0.000 0.328 76 F C -0.886 175.080 175.800 0.277 0.000 1.148 76 F CA -1.198 56.887 58.000 0.141 0.000 0.940 76 F CB 1.367 40.380 39.000 0.022 0.000 1.194 76 F HN 0.649 nan 8.300 nan 0.000 0.438 77 W N 5.935 126.888 121.300 -0.578 0.000 3.025 77 W HA 0.658 5.314 4.660 -0.007 0.000 0.343 77 W C -2.453 173.803 176.519 -0.438 0.000 1.246 77 W CA -1.598 55.466 57.345 -0.468 0.000 1.178 77 W CB 0.690 30.014 29.460 -0.227 0.000 1.463 77 W HN 0.589 nan 8.180 nan 0.000 0.578 78 L N 3.117 124.188 121.223 -0.253 0.000 2.290 78 L HA 0.235 4.571 4.340 -0.007 0.000 0.284 78 L C 1.654 178.448 176.870 -0.126 0.000 1.078 78 L CA 0.207 54.894 54.840 -0.254 0.000 0.815 78 L CB 1.304 43.272 42.059 -0.152 0.000 1.162 78 L HN 0.898 nan 8.230 nan 0.000 0.435 79 Q N 1.867 121.548 119.800 -0.198 0.000 2.062 79 Q HA -0.242 4.094 4.340 -0.007 0.000 0.209 79 Q C 1.698 177.672 176.000 -0.043 0.000 0.996 79 Q CA 2.518 58.269 55.803 -0.087 0.000 0.859 79 Q CB 0.057 28.760 28.738 -0.059 0.000 0.920 79 Q HN 0.981 nan 8.270 nan 0.000 0.415 80 S N -0.435 115.043 115.700 -0.370 0.000 2.547 80 S HA -0.107 4.359 4.470 -0.007 0.000 0.235 80 S C 0.978 175.557 174.600 -0.036 0.000 0.980 80 S CA 1.117 59.043 58.200 -0.457 0.000 0.941 80 S CB -0.021 62.795 63.200 -0.640 0.000 0.763 80 S HN 0.322 nan 8.310 nan 0.000 0.532 81 D N 1.169 121.597 120.400 0.048 0.000 2.277 81 D HA 0.086 4.722 4.640 -0.007 0.000 0.208 81 D C 0.068 176.441 176.300 0.123 0.000 0.962 81 D CA 0.483 54.539 54.000 0.093 0.000 0.865 81 D CB 0.129 40.992 40.800 0.105 0.000 0.939 81 D HN 0.321 nan 8.370 nan 0.000 0.510 82 V N 1.560 121.592 119.914 0.195 0.000 2.240 82 V HA 0.139 4.255 4.120 -0.007 0.000 0.265 82 V C 1.118 177.329 176.094 0.195 0.000 1.073 82 V CA -0.351 62.041 62.300 0.153 0.000 0.857 82 V CB 1.188 33.081 31.823 0.116 0.000 1.114 82 V HN -0.098 nan 8.190 nan 0.000 0.469 83 K N 1.431 121.925 120.400 0.156 0.000 2.365 83 K HA -0.107 4.209 4.320 -0.007 0.000 0.199 83 K C 1.633 178.311 176.600 0.131 0.000 1.045 83 K CA 0.758 57.150 56.287 0.175 0.000 0.962 83 K CB 0.207 32.796 32.500 0.148 0.000 0.759 83 K HN 0.521 nan 8.250 nan 0.000 0.469 84 E N 0.748 121.001 120.200 0.089 0.000 2.147 84 E HA -0.147 4.199 4.350 -0.007 0.000 0.199 84 E C 0.960 177.606 176.600 0.077 0.000 1.005 84 E CA 0.548 56.983 56.400 0.058 0.000 0.810 84 E CB -0.282 29.403 29.700 -0.024 0.000 0.736 84 E HN 0.034 nan 8.360 nan 0.000 0.460 88 L N 1.700 123.069 121.223 0.243 0.000 2.131 88 L HA -0.069 4.267 4.340 -0.007 0.000 0.210 88 L C 2.153 179.174 176.870 0.252 0.000 1.092 88 L CA 1.988 56.967 54.840 0.232 0.000 0.759 88 L CB -0.578 41.575 42.059 0.157 0.000 0.903 88 L HN 0.374 nan 8.230 nan 0.000 0.435 89 Y N -1.051 119.332 120.300 0.139 0.000 2.145 89 Y HA -0.284 4.262 4.550 -0.006 0.000 0.286 89 Y C 2.340 178.351 175.900 0.185 0.000 1.145 89 Y CA 1.859 60.033 58.100 0.124 0.000 1.148 89 Y CB -0.980 37.535 38.460 0.090 0.000 0.981 89 Y HN 0.413 nan 8.280 nan 0.000 0.507 90 W N 0.941 122.134 121.300 -0.179 0.000 2.333 90 W HA -0.294 4.362 4.660 -0.007 0.000 0.316 90 W C 2.030 178.509 176.519 -0.067 0.000 1.215 90 W CA 2.284 59.494 57.345 -0.224 0.000 1.278 90 W CB -0.571 28.837 29.460 -0.086 0.000 1.154 90 W HN 0.194 nan 8.180 nan 0.000 0.486 91 I N 0.979 121.556 120.570 0.012 0.000 2.208 91 I HA -0.378 3.788 4.170 -0.007 0.000 0.245 91 I C 2.530 178.678 176.117 0.051 0.000 1.097 91 I CA 1.452 62.766 61.300 0.023 0.000 1.363 91 I CB -0.740 37.428 38.000 0.281 0.000 1.051 91 I HN -0.023 nan 8.210 nan 0.000 0.413 92 L N -0.745 120.523 121.223 0.074 0.000 2.217 92 L HA -0.131 4.205 4.340 -0.007 0.000 0.211 92 L C 2.551 179.410 176.870 -0.018 0.000 1.107 92 L CA 0.699 55.602 54.840 0.104 0.000 0.783 92 L CB -0.519 41.580 42.059 0.067 0.000 0.919 92 L HN 0.148 nan 8.230 nan 0.000 0.442 93 S N -0.392 115.187 115.700 -0.202 0.000 2.419 93 S HA -0.170 4.296 4.470 -0.007 0.000 0.235 93 S C 1.908 176.293 174.600 -0.358 0.000 1.019 93 S CA 1.030 59.048 58.200 -0.302 0.000 0.982 93 S CB -0.091 62.823 63.200 -0.477 0.000 0.789 93 S HN 0.451 nan 8.310 nan 0.000 0.490 94 Q N -0.354 119.171 119.800 -0.459 0.000 2.297 94 Q HA 0.100 4.436 4.340 -0.007 0.000 0.204 94 Q C 0.822 176.471 176.000 -0.585 0.000 0.962 94 Q CA 0.862 56.322 55.803 -0.573 0.000 0.879 94 Q CB -0.355 27.968 28.738 -0.691 0.000 0.947 94 Q HN 0.617 nan 8.270 nan 0.000 0.462 95 F N 0.066 119.859 119.950 -0.262 0.000 2.653 95 F HA 0.181 4.704 4.527 -0.007 0.000 0.304 95 F C 0.294 175.989 175.800 -0.176 0.000 1.092 95 F CA 0.017 57.881 58.000 -0.226 0.000 1.279 95 F CB 0.781 39.634 39.000 -0.244 0.000 1.044 95 F HN -0.304 nan 8.300 nan 0.000 0.564 96 T N 2.562 117.088 114.554 -0.047 0.000 2.770 96 T HA 0.384 4.730 4.350 -0.007 0.000 0.297 96 T C -2.035 172.618 174.700 -0.078 0.000 0.997 96 T CA -1.266 60.797 62.100 -0.061 0.000 0.949 96 T CB 1.295 70.115 68.868 -0.080 0.000 0.941 96 T HN -0.189 nan 8.240 nan 0.000 0.457 100 L N 1.331 122.515 121.223 -0.065 0.000 2.083 100 L HA 0.286 4.622 4.340 -0.007 0.000 0.209 100 L C 2.549 179.311 176.870 -0.181 0.000 1.083 100 L CA 1.778 56.553 54.840 -0.108 0.000 0.752 100 L CB -0.308 41.685 42.059 -0.110 0.000 0.899 100 L HN 0.313 nan 8.230 nan 0.000 0.433 101 L N -1.710 119.355 121.223 -0.263 0.000 2.162 101 L HA -0.063 4.273 4.340 -0.007 0.000 0.205 101 L C 2.216 178.878 176.870 -0.347 0.000 1.086 101 L CA 0.593 55.117 54.840 -0.525 0.000 0.778 101 L CB -0.545 40.846 42.059 -1.113 0.000 0.928 101 L HN 0.201 nan 8.230 nan 0.000 0.446 102 E N 0.448 120.631 120.200 -0.029 0.000 2.265 102 E HA -0.166 4.180 4.350 -0.007 0.000 0.196 102 E C 1.863 178.615 176.600 0.252 0.000 0.996 102 E CA 0.739 57.289 56.400 0.251 0.000 0.832 102 E CB 0.035 29.888 29.700 0.254 0.000 0.756 102 E HN 0.387 nan 8.360 nan 0.000 0.491 103 R N 0.207 120.754 120.500 0.078 0.000 2.362 103 R HA 0.237 4.573 4.340 -0.007 0.000 0.227 103 R C 0.190 176.466 176.300 -0.039 0.000 0.905 103 R CA -0.144 55.983 56.100 0.045 0.000 1.067 103 R CB 0.654 30.953 30.300 -0.002 0.000 1.078 103 R HN -0.047 nan 8.270 nan 0.000 0.516 104 A N 1.250 124.031 122.820 -0.065 0.000 2.524 104 A HA -0.008 4.308 4.320 -0.007 0.000 0.250 104 A C 0.526 178.097 177.584 -0.022 0.000 1.078 104 A CA -0.203 51.739 52.037 -0.157 0.000 0.761 104 A CB 0.172 19.048 19.000 -0.207 0.000 1.012 104 A HN 0.288 nan 8.150 nan 0.000 0.500 105 H N 2.186 121.291 119.070 0.060 0.000 2.321 105 H HA -0.152 4.400 4.556 -0.007 0.000 0.295 105 H C 2.527 177.914 175.328 0.098 0.000 1.102 105 H CA 2.084 58.174 56.048 0.069 0.000 1.266 105 H CB -0.658 29.136 29.762 0.052 0.000 1.363 105 H HN 0.736 nan 8.280 nan 0.000 0.492 106 S N -0.074 115.776 115.700 0.250 0.000 2.370 106 S HA -0.215 4.251 4.470 -0.007 0.000 0.226 106 S C 2.138 176.888 174.600 0.251 0.000 1.033 106 S CA 1.447 59.800 58.200 0.254 0.000 1.011 106 S CB -0.393 63.033 63.200 0.377 0.000 0.852 106 S HN 0.513 nan 8.310 nan 0.000 0.457 107 Y N 1.430 121.811 120.300 0.135 0.000 2.176 107 Y HA 0.146 4.692 4.550 -0.007 0.000 0.291 107 Y C 2.269 178.249 175.900 0.134 0.000 1.122 107 Y CA 1.773 59.967 58.100 0.156 0.000 1.128 107 Y CB -0.603 37.970 38.460 0.187 0.000 1.005 107 Y HN 0.095 nan 8.280 nan 0.000 0.509 108 K N 0.221 120.663 120.400 0.070 0.000 2.032 108 K HA -0.250 4.066 4.320 -0.007 0.000 0.218 108 K C 1.663 178.219 176.600 -0.074 0.000 1.054 108 K CA 2.220 58.488 56.287 -0.031 0.000 0.941 108 K CB -0.346 32.220 32.500 0.110 0.000 0.720 108 K HN 0.461 nan 8.250 nan 0.000 0.449 109 D N 0.178 120.585 120.400 0.012 0.000 2.144 109 D HA -0.148 4.488 4.640 -0.007 0.000 0.200 109 D C 1.835 178.118 176.300 -0.029 0.000 0.978 109 D CA 0.994 54.996 54.000 0.005 0.000 0.833 109 D CB -0.108 40.714 40.800 0.037 0.000 0.961 109 D HN 0.071 nan 8.370 nan 0.000 0.470 110 K N 0.957 121.336 120.400 -0.035 0.000 2.063 110 K HA -0.087 4.229 4.320 -0.007 0.000 0.208 110 K C 1.918 178.457 176.600 -0.102 0.000 1.048 110 K CA 0.610 56.871 56.287 -0.044 0.000 0.928 110 K CB -0.470 32.028 32.500 -0.003 0.000 0.713 110 K HN -0.069 nan 8.250 nan 0.000 0.442 111 V N 0.212 119.996 119.914 -0.215 0.000 2.809 111 V HA -0.097 4.019 4.120 -0.007 0.000 0.256 111 V C 1.981 178.005 176.094 -0.117 0.000 1.080 111 V CA 1.504 63.671 62.300 -0.222 0.000 1.102 111 V CB -0.195 31.386 31.823 -0.404 0.000 0.705 111 V HN 0.464 nan 8.190 nan 0.000 0.475 112 A N -0.308 122.459 122.820 -0.088 0.000 1.872 112 A HA -0.164 4.152 4.320 -0.007 0.000 0.214 112 A C 2.190 179.754 177.584 -0.033 0.000 1.187 112 A CA 1.467 53.475 52.037 -0.047 0.000 0.614 112 A CB -0.388 18.594 19.000 -0.030 0.000 0.826 112 A HN 0.476 nan 8.150 nan 0.000 0.442 113 K N -1.490 118.892 120.400 -0.030 0.000 2.286 113 K HA -0.050 4.266 4.320 -0.007 0.000 0.203 113 K C 1.171 177.760 176.600 -0.019 0.000 1.045 113 K CA 0.851 57.126 56.287 -0.020 0.000 0.935 113 K CB -0.234 32.257 32.500 -0.016 0.000 0.737 113 K HN 0.784 nan 8.250 nan 0.000 0.460 114 G N -0.039 108.745 108.800 -0.027 0.000 2.184 114 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.206 114 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.206 114 G C -0.102 174.788 174.900 -0.017 0.000 0.995 114 G CA -0.329 44.758 45.100 -0.021 0.000 0.651 114 G HN 0.063 nan 8.290 nan 0.000 0.511 115 L N 1.380 122.592 121.223 -0.019 0.000 2.439 115 L HA 0.700 5.036 4.340 -0.007 0.000 0.261 115 L C 0.981 177.849 176.870 -0.003 0.000 1.153 115 L CA -0.509 54.328 54.840 -0.005 0.000 0.808 115 L CB 1.283 43.343 42.059 0.001 0.000 1.126 115 L HN 0.068 nan 8.230 nan 0.000 0.460 116 S N 0.167 115.878 115.700 0.018 0.000 2.616 116 S HA 0.759 5.225 4.470 -0.007 0.000 0.277 116 S C -0.221 174.419 174.600 0.068 0.000 1.234 116 S CA -0.607 57.615 58.200 0.036 0.000 1.028 116 S CB 1.541 64.764 63.200 0.038 0.000 0.988 116 S HN 0.710 nan 8.310 nan 0.000 0.522 117 A N 1.886 124.773 122.820 0.111 0.000 2.355 117 A HA 0.711 5.027 4.320 -0.007 0.000 0.317 117 A C 0.150 177.850 177.584 0.193 0.000 1.094 117 A CA -0.768 51.381 52.037 0.186 0.000 0.764 117 A CB 0.974 20.168 19.000 0.324 0.000 1.230 117 A HN 0.835 nan 8.150 nan 0.000 0.448 118 S N 0.954 116.772 115.700 0.196 0.000 2.603 118 S HA 0.147 4.613 4.470 -0.007 0.000 0.268 118 S C 1.020 175.770 174.600 0.250 0.000 1.317 118 S CA 0.207 58.522 58.200 0.192 0.000 1.012 118 S CB 0.319 63.617 63.200 0.162 0.000 0.926 118 S HN 0.871 nan 8.310 nan 0.000 0.539 119 H N 1.787 120.948 119.070 0.151 0.000 2.421 119 H HA -0.079 4.473 4.556 -0.007 0.000 0.298 119 H C 1.966 177.448 175.328 0.258 0.000 1.087 119 H CA 1.628 57.786 56.048 0.184 0.000 1.330 119 H CB -0.767 29.080 29.762 0.143 0.000 1.388 119 H HN 0.852 nan 8.280 nan 0.000 0.526 120 G N 1.437 110.317 108.800 0.135 0.000 2.421 120 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.216 120 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.216 120 G C 1.769 176.767 174.900 0.165 0.000 1.171 120 G CA 0.769 45.927 45.100 0.097 0.000 0.775 120 G HN 0.417 nan 8.290 nan 0.000 0.543 121 L N -0.505 120.855 121.223 0.227 0.000 2.083 121 L HA 0.120 4.456 4.340 -0.007 0.000 0.209 121 L C 2.403 179.491 176.870 0.362 0.000 1.083 121 L CA 1.615 56.657 54.840 0.337 0.000 0.752 121 L CB -0.584 41.660 42.059 0.309 0.000 0.899 121 L HN 0.202 nan 8.230 nan 0.000 0.433 122 F N -0.590 119.401 119.950 0.067 0.000 2.234 122 F HA -0.101 4.422 4.527 -0.007 0.000 0.299 122 F C 2.255 177.947 175.800 -0.180 0.000 1.087 122 F CA 1.595 59.512 58.000 -0.138 0.000 1.340 122 F CB -0.199 38.663 39.000 -0.230 0.000 1.031 122 F HN 0.094 nan 8.300 nan 0.000 0.500 123 S N -1.021 114.603 115.700 -0.126 0.000 2.524 123 S HA -0.057 4.409 4.470 -0.007 0.000 0.216 123 S C 1.588 176.156 174.600 -0.054 0.000 0.987 123 S CA 0.270 58.382 58.200 -0.148 0.000 0.909 123 S CB -0.619 62.506 63.200 -0.125 0.000 0.781 123 S HN 0.673 nan 8.310 nan 0.000 0.521 124 Y N 2.422 122.688 120.300 -0.056 0.000 2.256 124 Y HA 0.015 4.561 4.550 -0.007 0.000 0.288 124 Y C -1.360 174.542 175.900 0.003 0.000 1.155 124 Y CA 0.930 59.029 58.100 -0.001 0.000 1.203 124 Y CB -2.174 36.327 38.460 0.067 0.000 0.980 124 Y HN 0.173 nan 8.280 nan 0.000 0.530 125 P HA -0.166 nan 4.420 nan 0.000 0.218 125 P C 1.855 179.073 177.300 -0.136 0.000 1.148 125 P CA 1.919 64.753 63.100 -0.443 0.000 0.822 125 P CB -0.014 31.380 31.700 -0.509 0.000 0.784 126 V N -1.054 118.827 119.914 -0.055 0.000 2.453 126 V HA -0.114 4.002 4.120 -0.007 0.000 0.247 126 V C 1.645 177.853 176.094 0.190 0.000 1.048 126 V CA 0.597 62.955 62.300 0.095 0.000 1.049 126 V CB -0.940 31.009 31.823 0.211 0.000 0.672 126 V HN 0.080 nan 8.190 nan 0.000 0.457 130 A N 0.871 123.708 122.820 0.029 0.000 1.917 130 A HA -0.199 4.117 4.320 -0.007 0.000 0.219 130 A C 1.608 179.208 177.584 0.027 0.000 1.182 130 A CA 2.327 54.377 52.037 0.022 0.000 0.633 130 A CB -0.705 18.366 19.000 0.118 0.000 0.819 130 A HN 0.533 nan 8.150 nan 0.000 0.448 131 D N 0.027 120.494 120.400 0.112 0.000 2.092 131 D HA -0.159 4.477 4.640 -0.007 0.000 0.193 131 D C 1.926 178.365 176.300 0.231 0.000 0.994 131 D CA 1.563 55.666 54.000 0.171 0.000 0.828 131 D CB -0.434 40.490 40.800 0.207 0.000 0.963 131 D HN 0.540 nan 8.370 nan 0.000 0.450 132 I N 0.759 121.421 120.570 0.152 0.000 2.127 132 I HA -0.268 3.898 4.170 -0.007 0.000 0.241 132 I C 2.487 178.610 176.117 0.010 0.000 1.075 132 I CA 1.007 62.369 61.300 0.103 0.000 1.334 132 I CB -0.220 37.788 38.000 0.014 0.000 1.040 132 I HN -0.031 nan 8.210 nan 0.000 0.405 133 L N -0.408 120.717 121.223 -0.164 0.000 2.240 133 L HA -0.143 4.193 4.340 -0.007 0.000 0.211 133 L C 2.465 179.212 176.870 -0.205 0.000 1.106 133 L CA 0.356 54.964 54.840 -0.387 0.000 0.793 133 L CB -0.475 40.963 42.059 -1.035 0.000 0.927 133 L HN 0.278 nan 8.230 nan 0.000 0.446 134 L N -0.120 120.971 121.223 -0.221 0.000 2.127 134 L HA -0.156 4.180 4.340 -0.007 0.000 0.211 134 L C 1.618 178.115 176.870 -0.622 0.000 1.089 134 L CA 1.914 56.507 54.840 -0.411 0.000 0.757 134 L CB -0.398 41.276 42.059 -0.642 0.000 0.899 134 L HN 0.075 nan 8.230 nan 0.000 0.434 135 F N -0.580 119.331 119.950 -0.066 0.000 2.641 135 F HA 0.225 4.748 4.527 -0.006 0.000 0.302 135 F C 0.766 176.448 175.800 -0.196 0.000 1.098 135 F CA -0.487 57.407 58.000 -0.177 0.000 1.318 135 F CB -0.476 38.352 39.000 -0.288 0.000 1.035 135 F HN -0.011 nan 8.300 nan 0.000 0.551 136 D N 0.726 121.129 120.400 0.004 0.000 2.751 136 D HA -0.176 4.460 4.640 -0.007 0.000 0.233 136 D C -0.045 176.242 176.300 -0.022 0.000 1.149 136 D CA 0.844 54.852 54.000 0.014 0.000 0.682 136 D CB -1.512 39.291 40.800 0.004 0.000 1.068 136 D HN 0.150 nan 8.370 nan 0.000 0.429 137 T N 0.539 115.084 114.554 -0.017 0.000 2.800 137 T HA -0.079 4.267 4.350 -0.007 0.000 0.283 137 T C 1.671 176.363 174.700 -0.014 0.000 0.999 137 T CA -0.042 62.045 62.100 -0.022 0.000 1.176 137 T CB 1.057 69.937 68.868 0.020 0.000 0.973 137 T HN 0.087 nan 8.240 nan 0.000 0.519 138 R N 1.961 122.455 120.500 -0.010 0.000 2.062 138 R HA 0.175 4.511 4.340 -0.007 0.000 0.226 138 R C 0.474 176.773 176.300 -0.001 0.000 1.125 138 R CA 0.926 57.026 56.100 -0.001 0.000 0.966 138 R CB -0.137 30.168 30.300 0.008 0.000 0.861 138 R HN 0.513 nan 8.270 nan 0.000 0.433 139 I N 0.118 120.692 120.570 0.008 0.000 2.498 139 I HA 0.183 4.349 4.170 -0.007 0.000 0.290 139 I C -0.848 175.277 176.117 0.013 0.000 1.032 139 I CA -0.595 60.710 61.300 0.008 0.000 1.073 139 I CB 2.560 40.570 38.000 0.017 0.000 1.251 139 I HN -0.344 nan 8.210 nan 0.000 0.426 140 V N 7.900 127.812 119.914 -0.004 0.000 2.326 140 V HA 0.404 4.520 4.120 -0.007 0.000 0.281 140 V C -2.360 173.737 176.094 0.004 0.000 1.015 140 V CA -1.794 60.507 62.300 0.002 0.000 0.823 140 V CB 1.268 33.066 31.823 -0.043 0.000 1.009 140 V HN 0.522 nan 8.190 nan 0.000 0.436 141 P HA 0.300 nan 4.420 nan 0.000 0.271 141 P C -0.573 176.746 177.300 0.031 0.000 1.226 141 P CA 0.227 63.337 63.100 0.015 0.000 0.765 141 P CB 1.211 32.916 31.700 0.007 0.000 0.835 142 V N 3.162 123.098 119.914 0.036 0.000 3.078 142 V HA 0.729 4.845 4.120 -0.007 0.000 0.311 142 V C 0.404 176.531 176.094 0.055 0.000 1.138 142 V CA -0.658 61.685 62.300 0.073 0.000 1.007 142 V CB 2.599 34.474 31.823 0.086 0.000 1.045 142 V HN 0.661 nan 8.190 nan 0.000 0.432 143 G N 1.084 109.923 108.800 0.065 0.000 2.425 143 G HA2 0.375 4.331 3.960 -0.007 0.000 0.302 143 G HA3 0.375 4.331 3.960 -0.007 0.000 0.302 143 G C 0.579 175.507 174.900 0.048 0.000 1.159 143 G CA -0.497 44.629 45.100 0.043 0.000 0.865 143 G HN 0.756 nan 8.290 nan 0.000 0.515 144 K N 0.461 120.881 120.400 0.033 0.000 2.304 144 K HA -0.187 4.129 4.320 -0.007 0.000 0.204 144 K C 0.950 177.567 176.600 0.029 0.000 1.044 144 K CA 1.874 58.177 56.287 0.027 0.000 0.932 144 K CB 0.101 32.612 32.500 0.018 0.000 0.735 144 K HN 0.692 nan 8.250 nan 0.000 0.468 145 D N -0.990 119.430 120.400 0.033 0.000 2.479 145 D HA -0.032 4.604 4.640 -0.007 0.000 0.216 145 D C 1.234 177.586 176.300 0.087 0.000 1.110 145 D CA 0.038 54.054 54.000 0.027 0.000 0.841 145 D CB -0.170 40.622 40.800 -0.014 0.000 1.040 145 D HN 0.133 nan 8.370 nan 0.000 0.505 146 Q N 0.252 120.117 119.800 0.108 0.000 2.444 146 Q HA 0.177 4.513 4.340 -0.007 0.000 0.206 146 Q C 1.872 178.071 176.000 0.331 0.000 0.948 146 Q CA 0.165 56.077 55.803 0.181 0.000 0.946 146 Q CB 0.006 28.824 28.738 0.134 0.000 1.027 146 Q HN 0.446 nan 8.270 nan 0.000 0.513 147 I N -0.880 119.804 120.570 0.191 0.000 2.850 147 I HA -0.255 3.911 4.170 -0.007 0.000 0.266 147 I C 2.124 178.297 176.117 0.094 0.000 1.257 147 I CA 1.316 62.682 61.300 0.111 0.000 1.465 147 I CB -0.040 37.994 38.000 0.056 0.000 1.091 147 I HN 0.156 nan 8.210 nan 0.000 0.467 148 Q N 0.668 120.569 119.800 0.169 0.000 2.167 148 Q HA -0.257 4.079 4.340 -0.007 0.000 0.202 148 Q C 2.180 178.204 176.000 0.039 0.000 0.970 148 Q CA 1.689 57.535 55.803 0.072 0.000 0.855 148 Q CB -0.353 28.384 28.738 -0.002 0.000 0.911 148 Q HN 0.875 nan 8.270 nan 0.000 0.438 149 H N -1.352 117.699 119.070 -0.031 0.000 2.457 149 H HA -0.034 4.518 4.556 -0.007 0.000 0.294 149 H C 1.743 177.042 175.328 -0.048 0.000 1.064 149 H CA 1.235 57.248 56.048 -0.058 0.000 1.330 149 H CB -0.413 29.331 29.762 -0.030 0.000 1.395 149 H HN 0.120 nan 8.280 nan 0.000 0.541 150 V N 1.648 121.297 119.914 -0.442 0.000 2.591 150 V HA -0.157 3.959 4.120 -0.007 0.000 0.249 150 V C 2.360 178.354 176.094 -0.166 0.000 1.053 150 V CA 1.687 63.786 62.300 -0.335 0.000 1.068 150 V CB -0.317 31.323 31.823 -0.305 0.000 0.689 150 V HN 0.398 nan 8.190 nan 0.000 0.462 151 E N 0.119 120.250 120.200 -0.115 0.000 2.150 151 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 151 E C 2.179 178.726 176.600 -0.089 0.000 0.985 151 E CA 1.285 57.636 56.400 -0.082 0.000 0.814 151 E CB -0.136 29.530 29.700 -0.056 0.000 0.752 151 E HN 0.551 nan 8.360 nan 0.000 0.466 152 I N 1.286 121.797 120.570 -0.099 0.000 2.163 152 I HA -0.248 3.918 4.170 -0.007 0.000 0.240 152 I C 2.639 178.690 176.117 -0.109 0.000 1.081 152 I CA 0.931 62.167 61.300 -0.106 0.000 1.353 152 I CB -0.347 37.580 38.000 -0.121 0.000 1.054 152 I HN 0.058 nan 8.210 nan 0.000 0.407 153 A N 0.590 123.340 122.820 -0.117 0.000 1.917 153 A HA -0.275 4.040 4.320 -0.007 0.000 0.219 153 A C 2.429 179.928 177.584 -0.141 0.000 1.182 153 A CA 1.795 53.749 52.037 -0.137 0.000 0.633 153 A CB -0.733 18.182 19.000 -0.142 0.000 0.819 153 A HN 0.313 nan 8.150 nan 0.000 0.448 154 R N -0.545 119.885 120.500 -0.117 0.000 2.091 154 R HA -0.169 4.167 4.340 -0.007 0.000 0.238 154 R C 1.538 177.790 176.300 -0.080 0.000 1.136 154 R CA 1.822 57.866 56.100 -0.092 0.000 0.959 154 R CB -0.354 29.901 30.300 -0.075 0.000 0.856 154 R HN 0.557 nan 8.270 nan 0.000 0.437 155 D N 0.232 120.584 120.400 -0.079 0.000 2.117 155 D HA -0.142 4.494 4.640 -0.007 0.000 0.198 155 D C 1.933 178.190 176.300 -0.073 0.000 0.982 155 D CA 1.116 55.076 54.000 -0.068 0.000 0.828 155 D CB -0.165 40.596 40.800 -0.065 0.000 0.967 155 D HN 0.317 nan 8.370 nan 0.000 0.464 156 I N 1.354 121.869 120.570 -0.091 0.000 2.226 156 I HA -0.231 3.935 4.170 -0.007 0.000 0.245 156 I C 2.556 178.603 176.117 -0.117 0.000 1.100 156 I CA 0.848 62.092 61.300 -0.094 0.000 1.374 156 I CB -0.268 37.670 38.000 -0.105 0.000 1.057 156 I HN -0.090 nan 8.210 nan 0.000 0.413 157 A N 1.257 124.003 122.820 -0.123 0.000 1.883 157 A HA -0.193 4.123 4.320 -0.007 0.000 0.217 157 A C 2.319 179.900 177.584 -0.004 0.000 1.186 157 A CA 1.581 53.589 52.037 -0.049 0.000 0.624 157 A CB -0.905 18.048 19.000 -0.077 0.000 0.822 157 A HN 0.373 nan 8.150 nan 0.000 0.444 158 L N -1.060 120.140 121.223 -0.039 0.000 2.017 158 L HA -0.222 4.114 4.340 -0.007 0.000 0.208 158 L C 2.608 179.437 176.870 -0.068 0.000 1.073 158 L CA 1.958 56.775 54.840 -0.038 0.000 0.745 158 L CB -0.470 41.569 42.059 -0.034 0.000 0.894 158 L HN 0.403 nan 8.230 nan 0.000 0.432 159 K N 0.099 120.451 120.400 -0.079 0.000 2.015 159 K HA -0.210 4.106 4.320 -0.007 0.000 0.216 159 K C 1.860 178.323 176.600 -0.228 0.000 1.052 159 K CA 1.991 58.230 56.287 -0.080 0.000 0.937 159 K CB -0.425 32.069 32.500 -0.009 0.000 0.719 159 K HN 0.044 nan 8.250 nan 0.000 0.446 160 V N 1.455 121.080 119.914 -0.480 0.000 2.343 160 V HA -0.243 3.873 4.120 -0.007 0.000 0.247 160 V C 1.897 177.726 176.094 -0.441 0.000 1.051 160 V CA 2.084 63.817 62.300 -0.945 0.000 1.036 160 V CB -0.706 30.638 31.823 -0.798 0.000 0.654 160 V HN 0.403 nan 8.190 nan 0.000 0.451 161 N N 0.594 119.184 118.700 -0.182 0.000 2.244 161 N HA -0.105 4.631 4.740 -0.007 0.000 0.183 161 N C 1.656 177.141 175.510 -0.043 0.000 1.016 161 N CA 1.000 54.008 53.050 -0.069 0.000 0.866 161 N CB -0.549 37.925 38.487 -0.021 0.000 0.980 161 N HN 0.430 nan 8.380 nan 0.000 0.430 162 N N 0.772 119.435 118.700 -0.062 0.000 2.166 162 N HA -0.163 4.573 4.740 -0.007 0.000 0.186 162 N C 1.624 177.127 175.510 -0.011 0.000 1.019 162 N CA 0.894 53.926 53.050 -0.029 0.000 0.856 162 N CB -0.109 38.361 38.487 -0.029 0.000 0.993 162 N HN 0.422 nan 8.380 nan 0.000 0.426 163 E N -1.306 118.861 120.200 -0.055 0.000 2.216 163 E HA -0.014 4.332 4.350 -0.007 0.000 0.192 163 E C 0.701 177.393 176.600 0.154 0.000 0.973 163 E CA 0.707 57.096 56.400 -0.019 0.000 0.851 163 E CB 0.014 29.645 29.700 -0.115 0.000 0.804 163 E HN 0.242 nan 8.360 nan 0.000 0.477 164 W N 0.080 121.355 121.300 -0.042 0.000 2.714 164 W HA 0.568 5.223 4.660 -0.007 0.000 0.353 164 W C 0.663 177.132 176.519 -0.083 0.000 0.999 164 W CA 0.564 57.873 57.345 -0.059 0.000 1.629 164 W CB 0.479 29.876 29.460 -0.105 0.000 1.106 164 W HN 0.252 nan 8.180 nan 0.000 0.545 165 G N 1.318 110.196 108.800 0.131 0.000 2.512 165 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.210 165 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.210 165 G C -0.556 174.346 174.900 0.004 0.000 1.295 165 G CA -0.867 44.261 45.100 0.046 0.000 0.934 165 G HN 0.060 nan 8.290 nan 0.000 0.554 166 E N 0.951 121.138 120.200 -0.022 0.000 1.775 166 E HA 0.310 4.656 4.350 -0.007 0.000 0.266 166 E C 1.140 177.680 176.600 -0.100 0.000 1.191 166 E CA -0.421 55.954 56.400 -0.043 0.000 1.048 166 E CB 0.301 29.983 29.700 -0.030 0.000 1.081 166 E HN 0.380 nan 8.360 nan 0.000 0.434 167 I N 1.118 121.583 120.570 -0.175 0.000 2.927 167 I HA 0.073 4.239 4.170 -0.007 0.000 0.268 167 I C 0.347 176.152 176.117 -0.520 0.000 1.153 167 I CA 0.727 61.784 61.300 -0.404 0.000 1.459 167 I CB 0.044 37.717 38.000 -0.544 0.000 1.149 167 I HN 0.256 nan 8.210 nan 0.000 0.443 168 F N 0.601 120.528 119.950 -0.037 0.000 2.546 168 F HA 0.370 4.893 4.527 -0.007 0.000 0.320 168 F C 0.634 176.407 175.800 -0.046 0.000 1.076 168 F CA -1.161 56.808 58.000 -0.051 0.000 0.928 168 F CB 1.160 40.119 39.000 -0.069 0.000 1.189 168 F HN -0.341 nan 8.300 nan 0.000 0.465 169 T N 4.136 118.808 114.554 0.197 0.000 2.851 169 T HA 0.384 4.730 4.350 -0.007 0.000 0.298 169 T C 0.154 174.889 174.700 0.058 0.000 0.977 169 T CA -0.378 61.775 62.100 0.088 0.000 1.126 169 T CB 0.137 69.036 68.868 0.053 0.000 0.916 169 T HN 0.274 nan 8.240 nan 0.000 0.529 170 L N 6.907 128.147 121.223 0.027 0.000 2.360 170 L HA 0.322 4.658 4.340 -0.007 0.000 0.276 170 L C -1.641 175.215 176.870 -0.023 0.000 1.121 170 L CA -1.736 53.099 54.840 -0.008 0.000 0.845 170 L CB 0.288 42.343 42.059 -0.007 0.000 1.143 170 L HN 0.408 nan 8.230 nan 0.000 0.452 171 P HA 0.371 nan 4.420 nan 0.000 0.283 171 P C -1.274 175.996 177.300 -0.050 0.000 1.278 171 P CA -0.700 62.372 63.100 -0.048 0.000 0.834 171 P CB 1.712 33.371 31.700 -0.069 0.000 1.150 172 E N -0.509 119.665 120.200 -0.043 0.000 2.275 172 E HA 0.572 4.918 4.350 -0.007 0.000 0.270 172 E C -0.939 175.636 176.600 -0.043 0.000 0.882 172 E CA -0.937 55.440 56.400 -0.039 0.000 0.758 172 E CB 1.785 31.472 29.700 -0.022 0.000 1.195 172 E HN 0.516 nan 8.360 nan 0.000 0.419 173 A N 3.864 126.654 122.820 -0.050 0.000 2.462 173 A HA 0.326 4.642 4.320 -0.007 0.000 0.243 173 A C -0.167 177.407 177.584 -0.018 0.000 1.076 173 A CA -0.050 51.961 52.037 -0.043 0.000 0.773 173 A CB 0.441 19.415 19.000 -0.042 0.000 1.010 173 A HN 0.524 nan 8.150 nan 0.000 0.493 174 R N 3.126 123.622 120.500 -0.007 0.000 2.422 174 R HA 0.435 4.771 4.340 -0.007 0.000 0.307 174 R C -1.539 174.765 176.300 0.007 0.000 1.004 174 R CA -0.345 55.755 56.100 0.001 0.000 0.882 174 R CB 0.815 31.118 30.300 0.004 0.000 1.164 174 R HN 0.501 nan 8.270 nan 0.000 0.489 175 V N 4.565 124.484 119.914 0.009 0.000 2.572 175 V HA 0.117 4.233 4.120 -0.007 0.000 0.291 175 V C 0.770 176.870 176.094 0.011 0.000 1.039 175 V CA -0.447 61.862 62.300 0.014 0.000 1.055 175 V CB 0.674 32.506 31.823 0.016 0.000 0.969 175 V HN 0.661 nan 8.190 nan 0.000 0.482 176 N N 3.889 122.596 118.700 0.011 0.000 2.530 176 N HA 0.150 4.886 4.740 -0.007 0.000 0.273 176 N C 0.302 175.816 175.510 0.007 0.000 1.173 176 N CA -0.373 52.681 53.050 0.007 0.000 0.967 176 N CB 0.901 39.390 38.487 0.004 0.000 1.109 176 N HN 0.763 nan 8.380 nan 0.000 0.453 181 V N 2.716 122.631 119.914 0.001 0.000 2.686 181 V HA 0.562 4.678 4.120 -0.007 0.000 0.295 181 V C -0.092 176.006 176.094 0.006 0.000 1.055 181 V CA 0.002 62.309 62.300 0.012 0.000 1.050 181 V CB 1.345 33.172 31.823 0.008 0.000 0.984 181 V HN 0.978 nan 8.190 nan 0.000 0.482 182 V N 7.580 127.513 119.914 0.031 0.000 2.348 182 V HA 0.243 4.359 4.120 -0.007 0.000 0.270 182 V C 0.250 176.349 176.094 0.009 0.000 1.037 182 V CA -0.371 61.946 62.300 0.028 0.000 0.872 182 V CB 1.431 33.313 31.823 0.098 0.000 1.002 182 V HN 0.747 nan 8.190 nan 0.000 0.464 183 V N 5.711 125.613 119.914 -0.019 0.000 2.599 183 V HA 0.253 4.369 4.120 -0.007 0.000 0.300 183 V C 1.211 177.281 176.094 -0.041 0.000 1.034 183 V CA 0.589 62.868 62.300 -0.036 0.000 1.115 183 V CB 0.890 32.691 31.823 -0.037 0.000 0.934 183 V HN 0.960 nan 8.190 nan 0.000 0.485 184 G N 2.993 111.753 108.800 -0.067 0.000 2.580 184 G HA2 0.321 4.277 3.960 -0.007 0.000 0.278 184 G HA3 0.321 4.277 3.960 -0.007 0.000 0.278 184 G C 1.220 176.080 174.900 -0.067 0.000 1.212 184 G CA 0.318 45.370 45.100 -0.080 0.000 0.939 184 G HN 0.902 nan 8.290 nan 0.000 0.513 185 T N -2.025 112.494 114.554 -0.058 0.000 2.822 185 T HA -0.216 4.130 4.350 -0.007 0.000 0.270 185 T C 1.394 176.064 174.700 -0.050 0.000 1.064 185 T CA 1.987 64.062 62.100 -0.041 0.000 1.131 185 T CB -0.207 68.641 68.868 -0.032 0.000 0.858 185 T HN 0.550 nan 8.240 nan 0.000 0.483 186 D N 0.226 120.583 120.400 -0.071 0.000 2.340 186 D HA 0.307 4.943 4.640 -0.007 0.000 0.217 186 D C 1.637 177.877 176.300 -0.100 0.000 1.081 186 D CA 0.453 54.404 54.000 -0.081 0.000 0.842 186 D CB -0.443 40.302 40.800 -0.091 0.000 0.934 186 D HN 0.594 nan 8.370 nan 0.000 0.511 187 G N -0.130 108.613 108.800 -0.095 0.000 2.299 187 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.237 187 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.237 187 G C 0.626 175.450 174.900 -0.127 0.000 1.027 187 G CA 0.189 45.233 45.100 -0.094 0.000 0.619 187 G HN 0.841 nan 8.290 nan 0.000 0.513 188 A N 0.975 123.674 122.820 -0.202 0.000 2.313 188 A HA 0.663 4.979 4.320 -0.007 0.000 0.261 188 A C 0.981 178.439 177.584 -0.211 0.000 1.090 188 A CA 0.812 52.675 52.037 -0.290 0.000 0.807 188 A CB 0.253 18.881 19.000 -0.620 0.000 1.055 188 A HN 1.394 nan 8.150 nan 0.000 0.492 192 K N 1.588 122.062 120.400 0.123 0.000 2.015 192 K HA -0.186 4.130 4.320 -0.007 0.000 0.216 192 K C 2.541 179.155 176.600 0.025 0.000 1.052 192 K CA 2.374 58.708 56.287 0.078 0.000 0.937 192 K CB -0.688 31.864 32.500 0.087 0.000 0.719 192 K HN 0.804 nan 8.250 nan 0.000 0.446 193 S N 0.666 116.351 115.700 -0.025 0.000 2.378 193 S HA -0.273 4.193 4.470 -0.007 0.000 0.229 193 S C 1.988 176.527 174.600 -0.102 0.000 1.052 193 S CA 1.684 59.816 58.200 -0.114 0.000 1.084 193 S CB -0.824 62.227 63.200 -0.250 0.000 0.950 193 S HN 0.326 nan 8.310 nan 0.000 0.440 194 Y N 1.953 122.245 120.300 -0.013 0.000 2.639 194 Y HA 0.168 4.714 4.550 -0.006 0.000 0.297 194 Y C 1.390 177.273 175.900 -0.028 0.000 1.151 194 Y CA 0.768 58.855 58.100 -0.021 0.000 1.335 194 Y CB -0.910 37.534 38.460 -0.028 0.000 0.994 194 Y HN 0.449 nan 8.280 nan 0.000 0.548 195 Q N 0.511 120.373 119.800 0.104 0.000 2.468 195 Q HA -0.256 4.080 4.340 -0.007 0.000 0.289 195 Q C -0.256 175.761 176.000 0.030 0.000 1.299 195 Q CA 0.676 56.509 55.803 0.049 0.000 0.838 195 Q CB -1.789 26.974 28.738 0.042 0.000 1.195 195 Q HN 0.644 nan 8.270 nan 0.000 0.456 196 N N -1.629 117.080 118.700 0.015 0.000 2.365 196 N HA 0.056 4.792 4.740 -0.007 0.000 0.257 196 N C -0.349 175.112 175.510 -0.082 0.000 1.287 196 N CA 0.375 53.409 53.050 -0.026 0.000 0.882 196 N CB 0.508 38.975 38.487 -0.034 0.000 1.250 196 N HN 0.231 nan 8.380 nan 0.000 0.507 197 T N -1.454 113.037 114.554 -0.106 0.000 2.902 197 T HA 0.668 5.014 4.350 -0.007 0.000 0.280 197 T C 0.153 174.797 174.700 -0.092 0.000 0.992 197 T CA -0.695 61.289 62.100 -0.194 0.000 1.015 197 T CB 1.463 70.197 68.868 -0.224 0.000 1.044 197 T HN 0.097 nan 8.240 nan 0.000 0.520 198 I N 2.194 122.720 120.570 -0.072 0.000 2.420 198 I HA 0.257 4.423 4.170 -0.007 0.000 0.282 198 I C -0.429 175.679 176.117 -0.015 0.000 1.019 198 I CA -0.898 60.388 61.300 -0.024 0.000 1.130 198 I CB 1.231 39.238 38.000 0.011 0.000 1.262 198 I HN 0.628 nan 8.210 nan 0.000 0.454 199 D N 5.973 126.347 120.400 -0.044 0.000 2.362 199 D HA 0.207 4.843 4.640 -0.007 0.000 0.242 199 D C 1.198 177.337 176.300 -0.269 0.000 1.132 199 D CA 0.068 54.013 54.000 -0.092 0.000 0.907 199 D CB 2.046 42.810 40.800 -0.060 0.000 1.195 199 D HN 0.397 nan 8.370 nan 0.000 0.429 200 I N -0.211 120.069 120.570 -0.483 0.000 2.628 200 I HA -0.076 4.090 4.170 -0.007 0.000 0.255 200 I C 0.687 176.260 176.117 -0.907 0.000 1.119 200 I CA 0.544 61.258 61.300 -0.977 0.000 1.448 200 I CB 0.138 37.246 38.000 -1.487 0.000 1.133 200 I HN 0.135 nan 8.210 nan 0.000 0.438 201 F N 2.130 121.842 119.950 -0.395 0.000 2.461 201 F HA 0.267 4.791 4.527 -0.005 0.000 0.321 201 F C 0.679 176.352 175.800 -0.211 0.000 1.203 201 F CA -0.564 57.195 58.000 -0.401 0.000 1.238 201 F CB -0.004 38.543 39.000 -0.756 0.000 1.528 201 F HN -0.082 nan 8.300 nan 0.000 0.554 202 S N -1.342 114.336 115.700 -0.036 0.000 2.745 202 S HA 0.759 5.225 4.470 -0.007 0.000 0.306 202 S C -0.077 174.530 174.600 0.012 0.000 1.137 202 S CA -0.904 57.294 58.200 -0.003 0.000 0.900 202 S CB 1.229 64.408 63.200 -0.035 0.000 1.176 202 S HN 0.230 nan 8.310 nan 0.000 0.520 203 S N -0.087 115.623 115.700 0.018 0.000 2.600 203 S HA 0.320 4.786 4.470 -0.007 0.000 0.265 203 S C 0.764 175.366 174.600 0.002 0.000 1.325 203 S CA -0.309 57.902 58.200 0.019 0.000 1.002 203 S CB 0.324 63.536 63.200 0.021 0.000 0.921 203 S HN 0.782 nan 8.310 nan 0.000 0.554 204 E N 0.868 121.071 120.200 0.005 0.000 2.085 204 E HA -0.151 4.195 4.350 -0.007 0.000 0.194 204 E C 1.943 178.541 176.600 -0.004 0.000 0.994 204 E CA 1.505 57.904 56.400 -0.002 0.000 0.801 204 E CB -0.162 29.541 29.700 0.004 0.000 0.743 204 E HN 0.746 nan 8.360 nan 0.000 0.453 205 K N -0.453 119.948 120.400 0.002 0.000 2.009 205 K HA -0.171 4.145 4.320 -0.007 0.000 0.210 205 K C 2.026 178.625 176.600 -0.001 0.000 1.049 205 K CA 1.898 58.186 56.287 0.003 0.000 0.929 205 K CB -0.247 32.258 32.500 0.007 0.000 0.714 205 K HN 0.119 nan 8.250 nan 0.000 0.440 206 T N 1.966 116.519 114.554 -0.002 0.000 2.777 206 T HA -0.143 4.203 4.350 -0.007 0.000 0.266 206 T C 1.709 176.400 174.700 -0.015 0.000 1.040 206 T CA 1.213 63.310 62.100 -0.005 0.000 1.141 206 T CB -0.228 68.638 68.868 -0.003 0.000 0.868 206 T HN 0.202 nan 8.240 nan 0.000 0.444 207 L N 1.468 122.677 121.223 -0.024 0.000 2.043 207 L HA -0.096 4.240 4.340 -0.007 0.000 0.212 207 L C 2.286 179.141 176.870 -0.025 0.000 1.075 207 L CA 1.943 56.762 54.840 -0.035 0.000 0.752 207 L CB -0.479 41.552 42.059 -0.047 0.000 0.891 207 L HN 0.085 nan 8.230 nan 0.000 0.432 208 K N -0.619 119.771 120.400 -0.016 0.000 2.026 208 K HA -0.200 4.116 4.320 -0.007 0.000 0.208 208 K C 2.168 178.766 176.600 -0.003 0.000 1.048 208 K CA 1.624 57.906 56.287 -0.009 0.000 0.929 208 K CB -0.049 32.450 32.500 -0.003 0.000 0.713 208 K HN 0.359 nan 8.250 nan 0.000 0.439 209 K N 0.506 120.905 120.400 -0.003 0.000 2.020 209 K HA -0.222 4.094 4.320 -0.007 0.000 0.212 209 K C 2.310 178.909 176.600 -0.003 0.000 1.050 209 K CA 1.997 58.284 56.287 -0.000 0.000 0.929 209 K CB -0.159 32.342 32.500 0.000 0.000 0.714 209 K HN 0.278 nan 8.250 nan 0.000 0.443 210 Q N 0.428 120.223 119.800 -0.008 0.000 2.096 210 Q HA -0.141 4.195 4.340 -0.007 0.000 0.204 210 Q C 2.237 178.232 176.000 -0.008 0.000 0.982 210 Q CA 1.337 57.133 55.803 -0.011 0.000 0.850 210 Q CB -0.164 28.563 28.738 -0.019 0.000 0.901 210 Q HN 0.350 nan 8.270 nan 0.000 0.422 211 I N 0.746 121.312 120.570 -0.008 0.000 2.252 211 I HA -0.247 3.919 4.170 -0.007 0.000 0.245 211 I C 2.587 178.712 176.117 0.013 0.000 1.102 211 I CA 1.242 62.541 61.300 -0.001 0.000 1.385 211 I CB -0.273 37.721 38.000 -0.010 0.000 1.064 211 I HN 0.221 nan 8.210 nan 0.000 0.414 212 S N 0.062 115.770 115.700 0.012 0.000 2.442 212 S HA -0.170 4.296 4.470 -0.007 0.000 0.236 212 S C 2.035 176.644 174.600 0.014 0.000 1.007 212 S CA 1.273 59.485 58.200 0.021 0.000 0.965 212 S CB -0.658 62.553 63.200 0.018 0.000 0.773 212 S HN 0.543 nan 8.310 nan 0.000 0.504 213 S N 0.997 116.700 115.700 0.005 0.000 2.522 213 S HA 0.201 4.667 4.470 -0.007 0.000 0.227 213 S C 0.690 175.286 174.600 -0.007 0.000 0.986 213 S CA -0.428 57.771 58.200 -0.001 0.000 0.929 213 S CB -0.960 62.237 63.200 -0.005 0.000 0.769 213 S HN 0.591 nan 8.310 nan 0.000 0.529 214 I N 3.259 123.828 120.570 -0.002 0.000 2.775 214 I HA 0.072 4.238 4.170 -0.007 0.000 0.290 214 I C 0.521 176.622 176.117 -0.026 0.000 1.203 214 I CA -0.398 60.897 61.300 -0.009 0.000 1.433 214 I CB 0.582 38.589 38.000 0.012 0.000 1.354 214 I HN 0.192 nan 8.210 nan 0.000 0.579 215 V N 3.338 123.226 119.914 -0.045 0.000 2.617 215 V HA 0.836 4.952 4.120 -0.007 0.000 0.298 215 V C 0.041 176.066 176.094 -0.116 0.000 1.048 215 V CA -0.094 62.165 62.300 -0.067 0.000 0.964 215 V CB 1.571 33.360 31.823 -0.057 0.000 1.004 215 V HN 0.895 nan 8.190 nan 0.000 0.466 216 T N 0.886 115.339 114.554 -0.168 0.000 2.843 216 T HA 0.510 4.856 4.350 -0.007 0.000 0.302 216 T C -0.918 173.640 174.700 -0.237 0.000 1.232 216 T CA -0.611 61.296 62.100 -0.321 0.000 1.009 216 T CB 1.539 69.990 68.868 -0.696 0.000 1.254 216 T HN 0.967 nan 8.240 nan 0.000 0.504 217 D N 0.420 120.684 120.400 -0.226 0.000 2.369 217 D HA 0.230 4.866 4.640 -0.007 0.000 0.241 217 D C 0.368 176.665 176.300 -0.004 0.000 1.271 217 D CA -0.728 53.231 54.000 -0.068 0.000 0.942 217 D CB 0.176 40.986 40.800 0.017 0.000 1.129 217 D HN 0.423 nan 8.370 nan 0.000 0.476 218 S N -1.353 114.382 115.700 0.058 0.000 2.618 218 S HA 0.092 4.558 4.470 -0.007 0.000 0.242 218 S C -0.311 174.368 174.600 0.133 0.000 0.972 218 S CA -0.436 57.818 58.200 0.090 0.000 1.004 218 S CB -0.573 62.656 63.200 0.050 0.000 0.778 218 S HN 0.395 nan 8.310 nan 0.000 0.459 219 T N 3.580 118.259 114.554 0.208 0.000 2.778 219 T HA 0.208 4.554 4.350 -0.007 0.000 0.282 219 T C 0.670 175.447 174.700 0.128 0.000 0.983 219 T CA -0.054 62.154 62.100 0.180 0.000 1.193 219 T CB 0.310 69.316 68.868 0.231 0.000 0.938 219 T HN 0.428 nan 8.240 nan 0.000 0.523 220 A N 3.837 126.690 122.820 0.056 0.000 2.492 220 A HA 0.227 4.543 4.320 -0.007 0.000 0.236 220 A C 1.730 179.293 177.584 -0.035 0.000 1.078 220 A CA -0.478 51.570 52.037 0.019 0.000 0.773 220 A CB -0.078 18.925 19.000 0.005 0.000 1.023 220 A HN 1.029 nan 8.150 nan 0.000 0.504 221 L N -0.032 121.160 121.223 -0.053 0.000 1.997 221 L HA -0.214 4.122 4.340 -0.007 0.000 0.216 221 L C 2.239 179.034 176.870 -0.126 0.000 1.074 221 L CA 2.191 56.964 54.840 -0.112 0.000 0.763 221 L CB -0.250 41.754 42.059 -0.093 0.000 0.890 221 L HN 0.820 nan 8.230 nan 0.000 0.434 222 E N -0.005 120.144 120.200 -0.084 0.000 2.274 222 E HA -0.067 4.279 4.350 -0.007 0.000 0.194 222 E C 0.157 176.718 176.600 -0.064 0.000 0.996 222 E CA 0.400 56.755 56.400 -0.076 0.000 0.840 222 E CB -0.313 29.354 29.700 -0.055 0.000 0.772 222 E HN 0.587 nan 8.360 nan 0.000 0.491 223 D N 1.519 121.887 120.400 -0.053 0.000 2.304 223 D HA 0.171 4.807 4.640 -0.007 0.000 0.247 223 D C -2.312 173.968 176.300 -0.033 0.000 1.089 223 D CA -1.993 51.989 54.000 -0.030 0.000 0.910 223 D CB 0.334 41.129 40.800 -0.008 0.000 1.199 223 D HN -0.162 nan 8.370 nan 0.000 0.426 224 P HA -0.063 nan 4.420 nan 0.000 0.264 224 P C -0.374 176.951 177.300 0.041 0.000 1.173 224 P CA 0.495 63.606 63.100 0.019 0.000 0.761 224 P CB 0.470 32.190 31.700 0.034 0.000 0.794 225 K N 1.885 122.331 120.400 0.076 0.000 2.324 225 K HA 0.278 4.594 4.320 -0.007 0.000 0.253 225 K C -0.779 176.026 176.600 0.342 0.000 0.932 225 K CA -0.849 55.531 56.287 0.155 0.000 0.799 225 K CB 1.607 34.072 32.500 -0.058 0.000 1.154 225 K HN 0.294 nan 8.250 nan 0.000 0.425 226 D N 3.207 123.781 120.400 0.290 0.000 2.383 226 D HA -0.017 4.619 4.640 -0.007 0.000 0.245 226 D C 1.373 177.775 176.300 0.170 0.000 1.263 226 D CA 0.026 54.148 54.000 0.204 0.000 0.936 226 D CB 0.361 41.204 40.800 0.071 0.000 1.053 226 D HN 0.502 nan 8.370 nan 0.000 0.507 227 H N 3.121 122.056 119.070 -0.225 0.000 2.353 227 H HA -0.105 4.448 4.556 -0.004 0.000 0.300 227 H C 0.690 175.688 175.328 -0.551 0.000 1.090 227 H CA 0.942 56.485 56.048 -0.842 0.000 1.327 227 H CB -0.479 28.138 29.762 -1.909 0.000 1.383 227 H HN 0.538 nan 8.280 nan 0.000 0.508 228 E N 0.525 120.262 120.200 -0.772 0.000 2.501 228 E HA -0.077 4.269 4.350 -0.007 0.000 0.203 228 E C 0.915 177.388 176.600 -0.210 0.000 1.072 228 E CA 0.322 56.437 56.400 -0.474 0.000 0.885 228 E CB -0.041 29.369 29.700 -0.482 0.000 0.813 228 E HN 0.634 nan 8.360 nan 0.000 0.556 229 N N -0.752 117.870 118.700 -0.129 0.000 2.075 229 N HA 0.032 4.768 4.740 -0.007 0.000 0.226 229 N C -0.368 175.148 175.510 0.011 0.000 1.343 229 N CA -0.295 52.729 53.050 -0.044 0.000 0.881 229 N CB 0.874 39.345 38.487 -0.026 0.000 1.100 229 N HN 0.024 nan 8.380 nan 0.000 0.495 230 C N 1.867 121.208 119.300 0.067 0.000 2.593 230 C HA 0.250 4.706 4.460 -0.007 0.000 0.409 230 C C 1.679 176.738 174.990 0.114 0.000 1.304 230 C CA -0.380 58.725 59.018 0.145 0.000 2.007 230 C CB -0.202 27.764 27.740 0.377 0.000 2.614 230 C HN 0.381 nan 8.230 nan 0.000 0.585 231 N N 3.482 122.222 118.700 0.067 0.000 2.270 231 N HA -0.068 4.668 4.740 -0.007 0.000 0.181 231 N C 1.538 177.098 175.510 0.085 0.000 1.016 231 N CA 1.307 54.387 53.050 0.049 0.000 0.870 231 N CB -0.104 38.387 38.487 0.006 0.000 0.979 231 N HN 0.747 nan 8.380 nan 0.000 0.431 232 I N 0.120 120.778 120.570 0.147 0.000 2.226 232 I HA -0.255 3.911 4.170 -0.007 0.000 0.245 232 I C 2.105 178.310 176.117 0.146 0.000 1.100 232 I CA 1.043 62.448 61.300 0.174 0.000 1.374 232 I CB -0.289 37.898 38.000 0.311 0.000 1.057 232 I HN -0.038 nan 8.210 nan 0.000 0.413 233 F N 1.898 121.866 119.950 0.031 0.000 2.146 233 F HA -0.206 4.316 4.527 -0.009 0.000 0.298 233 F C 2.446 178.180 175.800 -0.111 0.000 1.096 233 F CA 1.664 59.580 58.000 -0.140 0.000 1.275 233 F CB -0.136 38.625 39.000 -0.398 0.000 1.008 233 F HN -0.177 nan 8.300 nan 0.000 0.480 234 K N 0.369 120.840 120.400 0.120 0.000 2.020 234 K HA -0.219 4.097 4.320 -0.007 0.000 0.212 234 K C 1.949 178.484 176.600 -0.109 0.000 1.050 234 K CA 2.405 58.700 56.287 0.014 0.000 0.929 234 K CB -0.444 32.066 32.500 0.017 0.000 0.714 234 K HN 0.322 nan 8.250 nan 0.000 0.443 235 I N 0.577 121.103 120.570 -0.072 0.000 2.202 235 I HA -0.227 3.939 4.170 -0.007 0.000 0.242 235 I C 2.402 178.465 176.117 -0.089 0.000 1.091 235 I CA 1.019 62.275 61.300 -0.073 0.000 1.368 235 I CB -0.362 37.652 38.000 0.023 0.000 1.058 235 I HN 0.152 nan 8.210 nan 0.000 0.410 236 A N 0.554 123.311 122.820 -0.105 0.000 2.032 236 A HA -0.259 4.057 4.320 -0.007 0.000 0.221 236 A C 2.291 179.708 177.584 -0.278 0.000 1.165 236 A CA 1.689 53.641 52.037 -0.143 0.000 0.645 236 A CB -0.564 18.285 19.000 -0.251 0.000 0.807 236 A HN 0.338 nan 8.150 nan 0.000 0.453 237 K N -0.647 119.492 120.400 -0.434 0.000 2.209 237 K HA -0.027 4.289 4.320 -0.007 0.000 0.204 237 K C 1.430 177.766 176.600 -0.441 0.000 1.048 237 K CA 1.058 57.081 56.287 -0.439 0.000 0.940 237 K CB -0.296 31.982 32.500 -0.370 0.000 0.729 237 K HN 0.558 nan 8.250 nan 0.000 0.451 238 L N -0.616 120.219 121.223 -0.647 0.000 2.465 238 L HA -0.051 4.285 4.340 -0.007 0.000 0.224 238 L C 0.976 177.092 176.870 -1.255 0.000 1.145 238 L CA 0.669 54.822 54.840 -1.146 0.000 0.834 238 L CB -0.018 40.909 42.059 -1.886 0.000 0.944 238 L HN 0.067 nan 8.230 nan 0.000 0.451 239 F N -0.481 119.160 119.950 -0.514 0.000 2.653 239 F HA 0.338 4.863 4.527 -0.004 0.000 0.304 239 F C 0.352 176.042 175.800 -0.183 0.000 1.092 239 F CA -0.116 57.650 58.000 -0.391 0.000 1.279 239 F CB 0.288 39.059 39.000 -0.382 0.000 1.044 239 F HN -0.178 nan 8.300 nan 0.000 0.564 240 L N 0.730 121.897 121.223 -0.093 0.000 2.436 240 L HA 0.340 4.676 4.340 -0.007 0.000 0.268 240 L C -0.486 176.355 176.870 -0.048 0.000 0.974 240 L CA -1.142 53.671 54.840 -0.044 0.000 0.826 240 L CB 1.777 43.788 42.059 -0.080 0.000 1.291 240 L HN -0.030 nan 8.230 nan 0.000 0.406 241 D N 0.881 121.280 120.400 -0.001 0.000 2.325 241 D HA -0.055 4.581 4.640 -0.007 0.000 0.262 241 D C 0.950 177.248 176.300 -0.004 0.000 1.263 241 D CA -0.161 53.839 54.000 -0.000 0.000 1.020 241 D CB 0.539 41.351 40.800 0.020 0.000 1.117 241 D HN 0.674 nan 8.370 nan 0.000 0.545 242 E N -0.482 119.721 120.200 0.006 0.000 2.012 242 E HA -0.252 4.094 4.350 -0.007 0.000 0.197 242 E C 1.967 178.580 176.600 0.022 0.000 1.007 242 E CA 2.215 58.622 56.400 0.012 0.000 0.816 242 E CB -0.298 29.410 29.700 0.014 0.000 0.762 242 E HN 0.482 nan 8.360 nan 0.000 0.451 243 S N -0.203 115.512 115.700 0.025 0.000 2.399 243 S HA -0.086 4.380 4.470 -0.007 0.000 0.231 243 S C 2.125 176.749 174.600 0.040 0.000 1.022 243 S CA 0.990 59.209 58.200 0.032 0.000 0.983 243 S CB -0.841 62.377 63.200 0.029 0.000 0.803 243 S HN 0.459 nan 8.310 nan 0.000 0.480 244 G N 1.209 110.032 108.800 0.039 0.000 2.421 244 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.216 244 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.216 244 G C 1.515 176.442 174.900 0.045 0.000 1.171 244 G CA 0.748 45.880 45.100 0.053 0.000 0.775 244 G HN 0.591 nan 8.290 nan 0.000 0.543 245 Q N -0.597 119.206 119.800 0.005 0.000 2.291 245 Q HA 0.039 4.375 4.340 -0.007 0.000 0.205 245 Q C 2.464 178.528 176.000 0.106 0.000 0.970 245 Q CA 0.685 56.477 55.803 -0.018 0.000 0.876 245 Q CB 0.065 28.783 28.738 -0.033 0.000 0.935 245 Q HN 0.179 nan 8.270 nan 0.000 0.455 246 K N 0.650 121.100 120.400 0.082 0.000 2.099 246 K HA -0.098 4.218 4.320 -0.007 0.000 0.203 246 K C 1.811 178.449 176.600 0.065 0.000 1.047 246 K CA 0.922 57.255 56.287 0.078 0.000 0.963 246 K CB 0.111 32.642 32.500 0.051 0.000 0.759 246 K HN 0.057 nan 8.250 nan 0.000 0.451 247 E N 1.100 121.337 120.200 0.062 0.000 2.136 247 E HA -0.225 4.121 4.350 -0.007 0.000 0.202 247 E C 1.831 178.482 176.600 0.084 0.000 1.019 247 E CA 1.528 57.965 56.400 0.060 0.000 0.819 247 E CB -0.279 29.457 29.700 0.060 0.000 0.739 247 E HN 0.143 nan 8.360 nan 0.000 0.458 248 L N 0.634 121.931 121.223 0.123 0.000 2.131 248 L HA -0.065 4.271 4.340 -0.007 0.000 0.206 248 L C 2.358 179.352 176.870 0.207 0.000 1.087 248 L CA 2.104 57.057 54.840 0.188 0.000 0.767 248 L CB -0.688 41.485 42.059 0.191 0.000 0.917 248 L HN 0.410 nan 8.230 nan 0.000 0.441 249 Q N -1.242 118.638 119.800 0.133 0.000 2.230 249 Q HA -0.161 4.175 4.340 -0.007 0.000 0.202 249 Q C 1.906 177.802 176.000 -0.173 0.000 0.963 249 Q CA 1.190 56.840 55.803 -0.256 0.000 0.866 249 Q CB -0.437 27.914 28.738 -0.645 0.000 0.931 249 Q HN 0.373 nan 8.270 nan 0.000 0.452 250 I N 1.890 122.436 120.570 -0.040 0.000 2.151 250 I HA -0.258 3.908 4.170 -0.007 0.000 0.243 250 I C 2.441 178.593 176.117 0.058 0.000 1.080 250 I CA 1.575 62.873 61.300 -0.004 0.000 1.339 250 I CB -0.968 37.042 38.000 0.017 0.000 1.039 250 I HN 0.287 nan 8.210 nan 0.000 0.409 251 R N -0.716 119.866 120.500 0.137 0.000 2.091 251 R HA -0.207 4.129 4.340 -0.007 0.000 0.238 251 R C 2.406 178.893 176.300 0.313 0.000 1.136 251 R CA 1.573 57.820 56.100 0.245 0.000 0.959 251 R CB -0.540 29.992 30.300 0.387 0.000 0.856 251 R HN 0.333 nan 8.270 nan 0.000 0.437 252 Y N 1.178 121.495 120.300 0.028 0.000 2.114 252 Y HA -0.247 4.299 4.550 -0.008 0.000 0.284 252 Y C 2.377 178.255 175.900 -0.037 0.000 1.143 252 Y CA 1.732 59.811 58.100 -0.036 0.000 1.135 252 Y CB -0.026 38.270 38.460 -0.273 0.000 0.980 252 Y HN 0.245 nan 8.280 nan 0.000 0.499 253 E N 0.015 120.247 120.200 0.054 0.000 2.502 253 E HA -0.069 4.277 4.350 -0.007 0.000 0.194 253 E C 1.356 177.969 176.600 0.021 0.000 1.062 253 E CA 0.480 56.890 56.400 0.017 0.000 0.867 253 E CB -0.102 29.571 29.700 -0.045 0.000 0.888 253 E HN 0.409 nan 8.360 nan 0.000 0.510 254 K N 0.720 121.139 120.400 0.032 0.000 2.356 254 K HA 0.113 4.429 4.320 -0.007 0.000 0.195 254 K C 0.780 177.382 176.600 0.003 0.000 1.037 254 K CA 0.459 56.757 56.287 0.017 0.000 1.014 254 K CB 0.478 32.989 32.500 0.019 0.000 0.815 254 K HN 0.258 nan 8.250 nan 0.000 0.507 255 G N -0.273 108.528 108.800 0.003 0.000 2.877 255 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.279 255 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.279 255 G C 0.563 175.427 174.900 -0.059 0.000 1.431 255 G CA -0.135 44.943 45.100 -0.037 0.000 0.883 255 G HN 0.447 nan 8.290 nan 0.000 0.547 256 G N -1.464 107.276 108.800 -0.099 0.000 2.317 256 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.227 256 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.227 256 G C 0.226 175.006 174.900 -0.200 0.000 1.042 256 G CA 1.283 46.309 45.100 -0.123 0.000 0.623 256 G HN 1.429 nan 8.290 nan 0.000 0.509 257 E N 0.519 120.561 120.200 -0.262 0.000 2.195 257 E HA 0.561 4.907 4.350 -0.007 0.000 0.271 257 E C 0.443 176.684 176.600 -0.598 0.000 0.923 257 E CA -0.310 55.805 56.400 -0.475 0.000 0.790 257 E CB 1.839 31.164 29.700 -0.625 0.000 1.155 257 E HN 0.439 nan 8.360 nan 0.000 0.402 258 G N 0.478 108.952 108.800 -0.543 0.000 2.521 258 G HA2 0.168 4.123 3.960 -0.007 0.000 0.323 258 G HA3 0.168 4.123 3.960 -0.007 0.000 0.323 258 G C -0.102 174.504 174.900 -0.490 0.000 1.211 258 G CA -0.394 44.424 45.100 -0.469 0.000 0.979 258 G HN 0.613 nan 8.290 nan 0.000 0.490 259 Y N 0.415 120.693 120.300 -0.037 0.000 2.256 259 Y HA -0.138 4.409 4.550 -0.005 0.000 0.288 259 Y C 2.889 178.834 175.900 0.075 0.000 1.155 259 Y CA 1.202 59.379 58.100 0.129 0.000 1.203 259 Y CB -0.110 38.430 38.460 0.132 0.000 0.980 259 Y HN 0.568 nan 8.280 nan 0.000 0.530 260 G N -1.039 107.853 108.800 0.153 0.000 2.442 260 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.219 260 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.219 260 G C 1.506 176.450 174.900 0.073 0.000 1.141 260 G CA 1.261 46.420 45.100 0.099 0.000 0.763 260 G HN 0.495 nan 8.290 nan 0.000 0.554 261 H N -0.857 118.133 119.070 -0.133 0.000 2.428 261 H HA 0.019 4.566 4.556 -0.016 0.000 0.296 261 H C 2.141 177.444 175.328 -0.043 0.000 1.062 261 H CA 0.737 56.683 56.048 -0.170 0.000 1.350 261 H CB 0.082 29.631 29.762 -0.356 0.000 1.403 261 H HN 0.333 nan 8.280 nan 0.000 0.533 262 F N 1.502 121.476 119.950 0.041 0.000 2.146 262 F HA -0.067 4.457 4.527 -0.004 0.000 0.298 262 F C 2.564 178.430 175.800 0.110 0.000 1.096 262 F CA 0.807 58.873 58.000 0.109 0.000 1.275 262 F CB -0.446 38.683 39.000 0.215 0.000 1.008 262 F HN 0.029 nan 8.300 nan 0.000 0.480 263 K N 0.415 120.983 120.400 0.279 0.000 2.044 263 K HA -0.216 4.100 4.320 -0.007 0.000 0.210 263 K C 2.089 178.730 176.600 0.068 0.000 1.049 263 K CA 1.943 58.320 56.287 0.150 0.000 0.927 263 K CB -0.646 31.929 32.500 0.125 0.000 0.713 263 K HN 0.251 nan 8.250 nan 0.000 0.443 264 I N 0.113 120.699 120.570 0.026 0.000 2.194 264 I HA -0.334 3.832 4.170 -0.007 0.000 0.246 264 I C 2.440 178.560 176.117 0.004 0.000 1.093 264 I CA 1.256 62.548 61.300 -0.014 0.000 1.355 264 I CB -0.374 37.607 38.000 -0.033 0.000 1.046 264 I HN 0.174 nan 8.210 nan 0.000 0.413 265 Y N 1.450 121.646 120.300 -0.174 0.000 2.097 265 Y HA -0.295 4.256 4.550 0.002 0.000 0.282 265 Y C 2.342 178.207 175.900 -0.059 0.000 1.152 265 Y CA 1.546 59.583 58.100 -0.105 0.000 1.136 265 Y CB -0.771 37.671 38.460 -0.029 0.000 0.975 265 Y HN 0.067 nan 8.280 nan 0.000 0.498 266 L N 1.279 122.444 121.223 -0.097 0.000 2.013 266 L HA -0.295 4.041 4.340 -0.007 0.000 0.212 266 L C 2.151 178.870 176.870 -0.253 0.000 1.073 266 L CA 2.179 56.879 54.840 -0.232 0.000 0.753 266 L CB -1.315 40.698 42.059 -0.076 0.000 0.890 266 L HN 0.305 nan 8.230 nan 0.000 0.432 267 N N -0.055 118.564 118.700 -0.134 0.000 2.037 267 N HA -0.274 4.462 4.740 -0.007 0.000 0.196 267 N C 1.638 177.064 175.510 -0.139 0.000 1.034 267 N CA 2.170 55.150 53.050 -0.117 0.000 0.861 267 N CB -0.222 38.233 38.487 -0.053 0.000 1.039 267 N HN 0.708 nan 8.380 nan 0.000 0.427 268 E N 1.101 121.236 120.200 -0.110 0.000 2.153 268 E HA -0.137 4.209 4.350 -0.007 0.000 0.194 268 E C 2.231 178.728 176.600 -0.172 0.000 0.988 268 E CA 0.667 57.015 56.400 -0.087 0.000 0.811 268 E CB -0.519 29.184 29.700 0.005 0.000 0.746 268 E HN 0.375 nan 8.360 nan 0.000 0.466 269 L N 1.050 122.074 121.223 -0.331 0.000 2.017 269 L HA -0.150 4.186 4.340 -0.007 0.000 0.208 269 L C 2.657 179.196 176.870 -0.553 0.000 1.073 269 L CA 0.981 55.558 54.840 -0.439 0.000 0.745 269 L CB -0.343 41.337 42.059 -0.631 0.000 0.894 269 L HN 0.079 nan 8.230 nan 0.000 0.432 270 V N -0.216 119.295 119.914 -0.671 0.000 2.358 270 V HA -0.266 3.850 4.120 -0.007 0.000 0.246 270 V C 2.264 178.279 176.094 -0.132 0.000 1.047 270 V CA 1.728 63.673 62.300 -0.592 0.000 1.035 270 V CB -0.683 30.898 31.823 -0.404 0.000 0.658 270 V HN 0.515 nan 8.190 nan 0.000 0.452 271 N N 0.187 118.816 118.700 -0.119 0.000 2.120 271 N HA -0.171 4.565 4.740 -0.007 0.000 0.188 271 N C 1.852 177.358 175.510 -0.008 0.000 1.024 271 N CA 1.625 54.655 53.050 -0.033 0.000 0.852 271 N CB 0.038 38.500 38.487 -0.041 0.000 1.003 271 N HN 0.484 nan 8.380 nan 0.000 0.424 272 A N -0.185 122.611 122.820 -0.040 0.000 1.929 272 A HA -0.142 4.173 4.320 -0.007 0.000 0.216 272 A C 2.000 179.566 177.584 -0.031 0.000 1.176 272 A CA 0.733 52.755 52.037 -0.025 0.000 0.628 272 A CB -0.875 18.110 19.000 -0.025 0.000 0.816 272 A HN 0.504 nan 8.150 nan 0.000 0.444 273 Y N -1.201 118.984 120.300 -0.190 0.000 2.293 273 Y HA -0.105 4.439 4.550 -0.009 0.000 0.291 273 Y C 1.187 176.829 175.900 -0.431 0.000 1.137 273 Y CA 1.609 59.533 58.100 -0.292 0.000 1.202 273 Y CB -0.057 38.225 38.460 -0.296 0.000 0.990 273 Y HN 0.268 nan 8.280 nan 0.000 0.537 274 F N -0.477 119.502 119.950 0.048 0.000 2.653 274 F HA 0.239 4.762 4.527 -0.007 0.000 0.304 274 F C 1.904 177.643 175.800 -0.101 0.000 1.092 274 F CA -0.248 57.701 58.000 -0.085 0.000 1.279 274 F CB -0.167 38.738 39.000 -0.158 0.000 1.044 274 F HN -0.147 nan 8.300 nan 0.000 0.564 275 K N 1.056 121.488 120.400 0.052 0.000 2.026 275 K HA -0.238 4.078 4.320 -0.007 0.000 0.208 275 K C 2.114 178.742 176.600 0.046 0.000 1.048 275 K CA 1.897 58.209 56.287 0.042 0.000 0.929 275 K CB -0.064 32.444 32.500 0.013 0.000 0.713 275 K HN 0.314 nan 8.250 nan 0.000 0.439 276 E N -0.317 119.889 120.200 0.009 0.000 2.106 276 E HA -0.178 4.168 4.350 -0.007 0.000 0.192 276 E C 1.728 178.373 176.600 0.075 0.000 0.984 276 E CA 0.938 57.351 56.400 0.023 0.000 0.806 276 E CB -0.084 29.602 29.700 -0.023 0.000 0.750 276 E HN 0.425 nan 8.360 nan 0.000 0.458 277 A N 1.340 124.216 122.820 0.092 0.000 1.877 277 A HA -0.176 4.140 4.320 -0.007 0.000 0.216 277 A C 2.172 179.936 177.584 0.299 0.000 1.186 277 A CA 1.449 53.597 52.037 0.185 0.000 0.620 277 A CB -0.443 18.663 19.000 0.176 0.000 0.822 277 A HN 0.173 nan 8.150 nan 0.000 0.443 278 R N -0.516 120.124 120.500 0.233 0.000 2.092 278 R HA -0.107 4.229 4.340 -0.007 0.000 0.231 278 R C 2.033 178.509 176.300 0.293 0.000 1.119 278 R CA 1.533 57.814 56.100 0.301 0.000 0.970 278 R CB -0.253 30.140 30.300 0.155 0.000 0.864 278 R HN 0.685 nan 8.270 nan 0.000 0.440 279 E N 0.314 120.626 120.200 0.187 0.000 2.158 279 E HA -0.129 4.217 4.350 -0.007 0.000 0.191 279 E C 1.883 178.565 176.600 0.138 0.000 0.982 279 E CA 0.703 57.185 56.400 0.137 0.000 0.823 279 E CB 0.129 29.880 29.700 0.086 0.000 0.766 279 E HN 0.180 nan 8.360 nan 0.000 0.468 280 K N 0.268 120.764 120.400 0.160 0.000 2.025 280 K HA -0.186 4.130 4.320 -0.007 0.000 0.207 280 K C 2.119 178.812 176.600 0.155 0.000 1.049 280 K CA 0.959 57.331 56.287 0.141 0.000 0.933 280 K CB -0.171 32.412 32.500 0.139 0.000 0.714 280 K HN 0.060 nan 8.250 nan 0.000 0.438 281 Y N 2.451 122.789 120.300 0.063 0.000 2.040 281 Y HA -0.356 4.190 4.550 -0.007 0.000 0.275 281 Y C 1.832 177.716 175.900 -0.028 0.000 1.171 281 Y CA 2.294 60.375 58.100 -0.031 0.000 1.123 281 Y CB -0.555 37.878 38.460 -0.044 0.000 0.963 281 Y HN 0.223 nan 8.280 nan 0.000 0.493 282 N N 0.467 119.181 118.700 0.024 0.000 2.149 282 N HA -0.168 4.568 4.740 -0.007 0.000 0.188 282 N C 1.705 177.162 175.510 -0.089 0.000 1.019 282 N CA 1.844 54.849 53.050 -0.075 0.000 0.857 282 N CB -0.396 38.130 38.487 0.064 0.000 0.997 282 N HN 0.604 nan 8.380 nan 0.000 0.426 283 E N 0.366 120.553 120.200 -0.022 0.000 2.072 283 E HA -0.050 4.296 4.350 -0.007 0.000 0.191 283 E C 1.962 178.549 176.600 -0.021 0.000 0.985 283 E CA 0.540 56.937 56.400 -0.006 0.000 0.801 283 E CB -0.124 29.596 29.700 0.034 0.000 0.750 283 E HN 0.286 nan 8.360 nan 0.000 0.452 284 L N 0.538 121.736 121.223 -0.042 0.000 2.131 284 L HA -0.176 4.160 4.340 -0.007 0.000 0.210 284 L C 2.242 179.047 176.870 -0.107 0.000 1.092 284 L CA 0.833 55.647 54.840 -0.043 0.000 0.759 284 L CB -0.185 41.846 42.059 -0.048 0.000 0.903 284 L HN 0.179 nan 8.230 nan 0.000 0.435 285 L N -0.977 120.120 121.223 -0.210 0.000 2.162 285 L HA -0.102 4.234 4.340 -0.007 0.000 0.205 285 L C 2.490 179.289 176.870 -0.118 0.000 1.086 285 L CA 0.536 55.252 54.840 -0.207 0.000 0.778 285 L CB -0.296 41.557 42.059 -0.344 0.000 0.928 285 L HN 0.167 nan 8.230 nan 0.000 0.446 286 E N 0.974 121.115 120.200 -0.098 0.000 2.152 286 E HA -0.121 4.225 4.350 -0.007 0.000 0.192 286 E C 0.513 177.095 176.600 -0.029 0.000 0.983 286 E CA 1.082 57.450 56.400 -0.053 0.000 0.818 286 E CB 0.307 29.984 29.700 -0.039 0.000 0.758 286 E HN 0.039 nan 8.360 nan 0.000 0.467 287 K N 1.270 121.659 120.400 -0.018 0.000 2.602 287 K HA 0.187 4.503 4.320 -0.007 0.000 0.201 287 K C -2.195 174.418 176.600 0.022 0.000 1.070 287 K CA -1.724 54.567 56.287 0.006 0.000 1.026 287 K CB 1.321 33.832 32.500 0.018 0.000 1.534 287 K HN 0.131 nan 8.250 nan 0.000 0.560 288 P HA -0.117 nan 4.420 nan 0.000 0.222 288 P C 0.919 178.233 177.300 0.023 0.000 1.142 288 P CA 1.065 64.165 63.100 -0.000 0.000 0.788 288 P CB 0.434 32.128 31.700 -0.010 0.000 0.767 289 S N -1.874 113.851 115.700 0.042 0.000 2.446 289 S HA -0.088 4.378 4.470 -0.007 0.000 0.225 289 S C 1.860 176.526 174.600 0.109 0.000 1.016 289 S CA 0.137 58.372 58.200 0.059 0.000 0.943 289 S CB -0.985 62.244 63.200 0.049 0.000 0.786 289 S HN 0.383 nan 8.310 nan 0.000 0.508 290 H N 0.537 119.613 119.070 0.009 0.000 2.387 290 H HA -0.057 4.495 4.556 -0.007 0.000 0.299 290 H C 2.200 177.550 175.328 0.038 0.000 1.090 290 H CA 1.211 57.270 56.048 0.019 0.000 1.332 290 H CB -0.077 29.693 29.762 0.013 0.000 1.386 290 H HN 0.223 nan 8.280 nan 0.000 0.516 291 L N 1.846 123.066 121.223 -0.006 0.000 2.012 291 L HA -0.180 4.156 4.340 -0.007 0.000 0.210 291 L C 2.482 179.344 176.870 -0.013 0.000 1.073 291 L CA 1.772 56.589 54.840 -0.038 0.000 0.748 291 L CB -0.808 41.244 42.059 -0.011 0.000 0.891 291 L HN 0.114 nan 8.230 nan 0.000 0.431 292 K N -0.484 119.922 120.400 0.011 0.000 2.063 292 K HA -0.228 4.088 4.320 -0.007 0.000 0.208 292 K C 1.978 178.601 176.600 0.038 0.000 1.048 292 K CA 1.925 58.226 56.287 0.024 0.000 0.928 292 K CB -0.073 32.444 32.500 0.027 0.000 0.713 292 K HN 0.513 nan 8.250 nan 0.000 0.442 293 E N 0.167 120.390 120.200 0.037 0.000 2.106 293 E HA -0.151 4.195 4.350 -0.007 0.000 0.192 293 E C 2.054 178.703 176.600 0.081 0.000 0.984 293 E CA 1.024 57.459 56.400 0.059 0.000 0.806 293 E CB 0.002 29.749 29.700 0.078 0.000 0.750 293 E HN 0.351 nan 8.360 nan 0.000 0.458 294 I N 0.705 121.294 120.570 0.032 0.000 2.333 294 I HA -0.226 3.940 4.170 -0.007 0.000 0.246 294 I C 2.251 178.477 176.117 0.183 0.000 1.106 294 I CA 0.729 62.092 61.300 0.106 0.000 1.411 294 I CB -0.081 37.925 38.000 0.010 0.000 1.082 294 I HN 0.103 nan 8.210 nan 0.000 0.420 295 L N 0.293 121.582 121.223 0.110 0.000 2.056 295 L HA -0.213 4.123 4.340 -0.007 0.000 0.207 295 L C 2.132 179.051 176.870 0.081 0.000 1.078 295 L CA 1.160 56.041 54.840 0.068 0.000 0.749 295 L CB -0.730 41.333 42.059 0.007 0.000 0.901 295 L HN 0.243 nan 8.230 nan 0.000 0.433 296 D N -0.045 120.410 120.400 0.092 0.000 2.123 296 D HA -0.238 4.398 4.640 -0.007 0.000 0.196 296 D C 1.858 178.246 176.300 0.146 0.000 0.992 296 D CA 1.245 55.304 54.000 0.098 0.000 0.833 296 D CB -0.274 40.580 40.800 0.090 0.000 0.954 296 D HN 0.182 nan 8.370 nan 0.000 0.455 297 F N 1.647 121.612 119.950 0.024 0.000 2.075 297 F HA -0.053 4.469 4.527 -0.007 0.000 0.297 297 F C 2.281 178.091 175.800 0.017 0.000 1.113 297 F CA 1.896 59.907 58.000 0.020 0.000 1.218 297 F CB -0.832 38.184 39.000 0.027 0.000 0.984 297 F HN -0.029 nan 8.300 nan 0.000 0.472 298 G N -0.089 108.654 108.800 -0.095 0.000 2.459 298 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.217 298 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.217 298 G C 1.863 176.653 174.900 -0.183 0.000 1.183 298 G CA 1.276 46.268 45.100 -0.181 0.000 0.776 298 G HN 0.664 nan 8.290 nan 0.000 0.552 299 A N -0.244 122.544 122.820 -0.054 0.000 1.978 299 A HA -0.034 4.282 4.320 -0.007 0.000 0.220 299 A C 2.488 179.967 177.584 -0.175 0.000 1.170 299 A CA 2.475 54.447 52.037 -0.108 0.000 0.636 299 A CB -0.857 18.152 19.000 0.015 0.000 0.810 299 A HN 0.329 nan 8.150 nan 0.000 0.448 300 T N -0.585 113.893 114.554 -0.126 0.000 2.777 300 T HA -0.088 4.258 4.350 -0.007 0.000 0.266 300 T C 1.983 176.582 174.700 -0.168 0.000 1.040 300 T CA 1.656 63.698 62.100 -0.096 0.000 1.141 300 T CB -0.143 68.734 68.868 0.014 0.000 0.868 300 T HN 0.548 nan 8.240 nan 0.000 0.444 301 K N 0.838 121.056 120.400 -0.302 0.000 2.057 301 K HA 0.033 4.349 4.320 -0.007 0.000 0.207 301 K C 2.583 179.020 176.600 -0.271 0.000 1.049 301 K CA 1.140 57.245 56.287 -0.303 0.000 0.931 301 K CB -0.237 31.988 32.500 -0.458 0.000 0.714 301 K HN 0.246 nan 8.250 nan 0.000 0.440 302 A N 1.549 124.090 122.820 -0.464 0.000 1.902 302 A HA -0.202 4.114 4.320 -0.007 0.000 0.217 302 A C 2.080 179.562 177.584 -0.171 0.000 1.181 302 A CA 1.568 53.270 52.037 -0.559 0.000 0.623 302 A CB -0.491 17.480 19.000 -1.715 0.000 0.818 302 A HN 0.253 nan 8.150 nan 0.000 0.443 303 R N -0.010 120.369 120.500 -0.201 0.000 2.120 303 R HA -0.147 4.189 4.340 -0.007 0.000 0.234 303 R C 2.170 178.429 176.300 -0.068 0.000 1.123 303 R CA 1.825 57.863 56.100 -0.103 0.000 0.975 303 R CB -0.230 30.018 30.300 -0.086 0.000 0.866 303 R HN 0.564 nan 8.270 nan 0.000 0.446 304 K N 0.343 120.707 120.400 -0.059 0.000 2.097 304 K HA -0.080 4.236 4.320 -0.007 0.000 0.205 304 K C 1.839 178.423 176.600 -0.027 0.000 1.050 304 K CA 1.277 57.541 56.287 -0.038 0.000 0.938 304 K CB 0.015 32.499 32.500 -0.025 0.000 0.718 304 K HN 0.231 nan 8.250 nan 0.000 0.442 305 I N 0.686 121.261 120.570 0.009 0.000 2.500 305 I HA -0.119 4.047 4.170 -0.007 0.000 0.252 305 I C 2.331 178.400 176.117 -0.080 0.000 1.142 305 I CA 0.736 62.050 61.300 0.024 0.000 1.451 305 I CB -0.093 38.009 38.000 0.170 0.000 1.093 305 I HN 0.227 nan 8.210 nan 0.000 0.430 306 A N 0.073 122.822 122.820 -0.119 0.000 1.929 306 A HA -0.209 4.107 4.320 -0.007 0.000 0.216 306 A C 2.229 179.692 177.584 -0.201 0.000 1.176 306 A CA 1.273 53.147 52.037 -0.273 0.000 0.628 306 A CB -0.446 18.387 19.000 -0.277 0.000 0.816 306 A HN 0.390 nan 8.150 nan 0.000 0.444 307 Q N -0.639 119.074 119.800 -0.145 0.000 2.079 307 Q HA -0.195 4.141 4.340 -0.007 0.000 0.200 307 Q C 1.983 177.885 176.000 -0.163 0.000 0.974 307 Q CA 1.700 57.411 55.803 -0.154 0.000 0.840 307 Q CB -0.134 28.542 28.738 -0.103 0.000 0.898 307 Q HN 0.769 nan 8.270 nan 0.000 0.430 308 E N 0.682 120.810 120.200 -0.120 0.000 2.118 308 E HA -0.167 4.179 4.350 -0.007 0.000 0.195 308 E C 0.675 177.192 176.600 -0.138 0.000 0.992 308 E CA 0.797 57.132 56.400 -0.108 0.000 0.804 308 E CB 0.139 29.796 29.700 -0.071 0.000 0.741 308 E HN 0.003 nan 8.360 nan 0.000 0.458 312 K N 1.532 121.831 120.400 -0.169 0.000 2.001 312 K HA -0.065 4.251 4.320 -0.007 0.000 0.214 312 K C 1.881 178.368 176.600 -0.188 0.000 1.050 312 K CA 1.814 58.000 56.287 -0.169 0.000 0.934 312 K CB -0.301 32.088 32.500 -0.184 0.000 0.718 312 K HN 0.188 nan 8.250 nan 0.000 0.443 313 I N 0.246 120.715 120.570 -0.168 0.000 2.145 313 I HA -0.334 3.832 4.170 -0.007 0.000 0.244 313 I C 2.123 178.234 176.117 -0.010 0.000 1.075 313 I CA 1.687 62.924 61.300 -0.105 0.000 1.332 313 I CB -1.127 36.902 38.000 0.048 0.000 1.033 313 I HN 0.163 nan 8.210 nan 0.000 0.410 314 Y N 1.472 121.696 120.300 -0.125 0.000 2.139 314 Y HA -0.252 4.294 4.550 -0.007 0.000 0.282 314 Y C 2.700 178.504 175.900 -0.159 0.000 1.179 314 Y CA 1.160 59.198 58.100 -0.104 0.000 1.161 314 Y CB -1.106 37.315 38.460 -0.065 0.000 0.970 314 Y HN 0.359 nan 8.280 nan 0.000 0.511 315 E N -0.284 119.906 120.200 -0.016 0.000 2.070 315 E HA -0.217 4.129 4.350 -0.007 0.000 0.197 315 E C 2.038 178.484 176.600 -0.257 0.000 1.004 315 E CA 1.405 57.730 56.400 -0.125 0.000 0.805 315 E CB -0.045 29.566 29.700 -0.148 0.000 0.744 315 E HN 0.327 nan 8.360 nan 0.000 0.451 316 K N -0.084 120.030 120.400 -0.476 0.000 2.361 316 K HA -0.006 4.310 4.320 -0.007 0.000 0.196 316 K C 1.628 177.780 176.600 -0.747 0.000 1.039 316 K CA 0.390 56.130 56.287 -0.911 0.000 1.001 316 K CB 0.337 31.773 32.500 -1.773 0.000 0.795 316 K HN 0.124 nan 8.250 nan 0.000 0.495 317 I N -0.293 120.053 120.570 -0.373 0.000 4.018 317 I HA 0.141 4.307 4.170 -0.007 0.000 0.337 317 I C 0.615 176.716 176.117 -0.026 0.000 1.327 317 I CA 0.451 61.734 61.300 -0.029 0.000 1.100 317 I CB 0.569 38.664 38.000 0.159 0.000 1.025 317 I HN 0.305 nan 8.210 nan 0.000 0.396 318 G N 0.965 109.712 108.800 -0.088 0.000 2.136 318 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.242 318 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.242 318 G C 0.356 175.189 174.900 -0.111 0.000 0.989 318 G CA 0.450 45.504 45.100 -0.076 0.000 0.682 318 G HN 0.343 nan 8.290 nan 0.000 0.522 319 L N 0.000 121.107 121.223 -0.194 0.000 2.949 319 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 319 L CA 0.000 54.615 54.840 -0.375 0.000 0.813 319 L CB 0.000 41.521 42.059 -0.897 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502