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 2e95_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPGKNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XXXHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSXXXGFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL PXXXXXXXXX XXXXXXXXYI IDHLS 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 K N 1.087 121.487 120.400 0.000 0.000 2.167 5 K HA 0.194 4.515 4.320 0.001 0.000 0.203 5 K C 1.752 178.353 176.600 0.001 0.000 1.052 5 K CA 0.943 57.230 56.287 0.000 0.000 0.956 5 K CB -0.064 32.436 32.500 0.000 0.000 0.735 5 K HN 0.213 nan 8.250 nan 0.000 0.451 6 M N 0.651 120.251 119.600 0.001 0.000 2.123 6 M HA -0.119 4.361 4.480 0.001 0.000 0.263 6 M C 1.282 177.583 176.300 0.001 0.000 1.069 6 M CA 1.813 57.113 55.300 0.001 0.000 1.133 6 M CB -0.369 32.232 32.600 0.001 0.000 1.356 6 M HN 0.182 nan 8.290 nan 0.000 0.415 7 E N 0.419 120.619 120.200 0.001 0.000 2.077 7 E HA -0.161 4.190 4.350 0.001 0.000 0.193 7 E C 2.025 178.626 176.600 0.001 0.000 0.989 7 E CA 1.400 57.801 56.400 0.001 0.000 0.800 7 E CB -0.223 29.477 29.700 0.001 0.000 0.746 7 E HN 0.662 nan 8.360 nan 0.000 0.452 8 A N 1.836 124.657 122.820 0.001 0.000 1.902 8 A HA -0.218 4.103 4.320 0.001 0.000 0.217 8 A C 1.987 179.572 177.584 0.002 0.000 1.181 8 A CA 1.398 53.436 52.037 0.001 0.000 0.623 8 A CB -0.265 18.736 19.000 0.001 0.000 0.818 8 A HN 0.039 nan 8.150 nan 0.000 0.443 9 K N -0.589 119.813 120.400 0.002 0.000 2.097 9 K HA -0.030 4.291 4.320 0.001 0.000 0.205 9 K C 1.795 178.397 176.600 0.003 0.000 1.050 9 K CA 1.032 57.320 56.287 0.002 0.000 0.938 9 K CB -0.265 32.236 32.500 0.002 0.000 0.718 9 K HN 0.397 nan 8.250 nan 0.000 0.442 10 I N 1.668 122.239 120.570 0.003 0.000 2.252 10 I HA -0.233 3.938 4.170 0.001 0.000 0.245 10 I C 2.175 178.294 176.117 0.003 0.000 1.102 10 I CA 1.527 62.829 61.300 0.003 0.000 1.385 10 I CB -0.992 37.009 38.000 0.002 0.000 1.064 10 I HN 0.212 nan 8.210 nan 0.000 0.414 11 D N 0.823 121.224 120.400 0.002 0.000 2.117 11 D HA -0.267 4.373 4.640 0.001 0.000 0.197 11 D C 2.192 178.494 176.300 0.002 0.000 0.987 11 D CA 1.471 55.472 54.000 0.002 0.000 0.829 11 D CB 0.040 40.841 40.800 0.001 0.000 0.961 11 D HN 0.379 nan 8.370 nan 0.000 0.460 12 E N -0.710 119.491 120.200 0.003 0.000 2.077 12 E HA -0.196 4.155 4.350 0.001 0.000 0.193 12 E C 2.140 178.743 176.600 0.006 0.000 0.989 12 E CA 0.666 57.069 56.400 0.004 0.000 0.800 12 E CB -0.206 29.496 29.700 0.004 0.000 0.746 12 E HN 0.313 nan 8.360 nan 0.000 0.452 13 L N 1.690 122.917 121.223 0.006 0.000 1.989 13 L HA -0.174 4.167 4.340 0.001 0.000 0.211 13 L C 2.416 179.290 176.870 0.007 0.000 1.071 13 L CA 1.912 56.758 54.840 0.009 0.000 0.749 13 L CB -0.500 41.564 42.059 0.008 0.000 0.890 13 L HN 0.433 nan 8.230 nan 0.000 0.431 14 I N -3.807 116.766 120.570 0.004 0.000 3.001 14 I HA -0.085 4.085 4.170 0.001 0.000 0.268 14 I C 1.393 177.511 176.117 0.001 0.000 1.267 14 I CA 1.078 62.380 61.300 0.002 0.000 1.472 14 I CB -0.635 37.365 38.000 0.000 0.000 1.089 14 I HN 0.288 nan 8.210 nan 0.000 0.468 15 N N 1.489 120.191 118.700 0.002 0.000 2.280 15 N HA 0.141 4.881 4.740 0.001 0.000 0.192 15 N C -0.145 175.367 175.510 0.003 0.000 1.109 15 N CA 0.105 53.156 53.050 0.001 0.000 0.855 15 N CB 0.263 38.751 38.487 0.001 0.000 0.974 15 N HN 0.486 nan 8.380 nan 0.000 0.482 16 N N 0.672 119.375 118.700 0.005 0.000 2.402 16 N HA 0.165 4.905 4.740 0.001 0.000 0.294 16 N C -0.809 174.706 175.510 0.010 0.000 1.203 16 N CA -0.438 52.617 53.050 0.008 0.000 0.838 16 N CB 1.420 39.914 38.487 0.012 0.000 1.306 16 N HN -0.090 nan 8.380 nan 0.000 0.510 17 D N 1.176 121.584 120.400 0.013 0.000 2.378 17 D HA 0.149 4.790 4.640 0.001 0.000 0.238 17 D C -1.857 174.459 176.300 0.026 0.000 1.180 17 D CA -0.388 53.621 54.000 0.014 0.000 0.895 17 D CB 0.109 40.920 40.800 0.018 0.000 1.192 17 D HN 0.254 nan 8.370 nan 0.000 0.438 18 P HA 0.025 nan 4.420 nan 0.000 0.271 18 P C -0.448 176.909 177.300 0.094 0.000 1.216 18 P CA -0.276 62.851 63.100 0.044 0.000 0.771 18 P CB 0.501 32.211 31.700 0.017 0.000 0.864 19 V N 5.234 125.212 119.914 0.107 0.000 2.479 19 V HA 0.082 4.203 4.120 0.001 0.000 0.281 19 V C 0.156 176.403 176.094 0.254 0.000 1.031 19 V CA 0.198 62.576 62.300 0.131 0.000 1.038 19 V CB -0.146 31.722 31.823 0.076 0.000 0.981 19 V HN 0.651 nan 8.190 nan 0.000 0.478 20 W N 5.866 127.159 121.300 -0.012 0.000 3.042 20 W HA 0.549 5.209 4.660 0.001 0.000 0.337 20 W C -0.180 176.334 176.519 -0.009 0.000 1.086 20 W CA -0.646 56.690 57.345 -0.015 0.000 1.236 20 W CB 2.349 31.801 29.460 -0.013 0.000 1.381 20 W HN 0.652 nan 8.180 nan 0.000 0.472 21 S N 1.740 117.124 115.700 -0.528 0.000 2.747 21 S HA 0.293 4.764 4.470 0.001 0.000 0.300 21 S C 0.857 175.173 174.600 -0.473 0.000 1.121 21 S CA -0.053 57.922 58.200 -0.376 0.000 0.995 21 S CB 1.697 64.728 63.200 -0.282 0.000 1.113 21 S HN 0.485 nan 8.310 nan 0.000 0.547 22 S N -0.072 115.488 115.700 -0.233 0.000 2.383 22 S HA -0.158 4.313 4.470 0.001 0.000 0.227 22 S C 1.789 176.274 174.600 -0.192 0.000 1.026 22 S CA 1.451 59.558 58.200 -0.155 0.000 0.981 22 S CB -0.749 62.407 63.200 -0.074 0.000 0.818 22 S HN 0.723 nan 8.310 nan 0.000 0.472 23 Q N 0.505 120.174 119.800 -0.218 0.000 2.046 23 Q HA -0.078 4.263 4.340 0.001 0.000 0.200 23 Q C 2.070 177.889 176.000 -0.301 0.000 0.975 23 Q CA 1.469 57.153 55.803 -0.199 0.000 0.836 23 Q CB -0.283 28.357 28.738 -0.164 0.000 0.896 23 Q HN 0.553 nan 8.270 nan 0.000 0.428 24 N N 0.837 119.208 118.700 -0.547 0.000 2.104 24 N HA -0.200 4.541 4.740 0.001 0.000 0.190 24 N C 1.656 176.790 175.510 -0.626 0.000 1.024 24 N CA 1.219 53.763 53.050 -0.845 0.000 0.853 24 N CB -0.261 37.105 38.487 -1.868 0.000 1.008 24 N HN 0.212 nan 8.380 nan 0.000 0.424 25 E N 0.818 120.711 120.200 -0.512 0.000 2.118 25 E HA -0.043 4.308 4.350 0.001 0.000 0.195 25 E C 1.792 178.416 176.600 0.041 0.000 0.992 25 E CA 1.133 57.567 56.400 0.057 0.000 0.804 25 E CB -0.202 29.577 29.700 0.132 0.000 0.741 25 E HN 0.165 nan 8.360 nan 0.000 0.458 26 S N -0.276 115.396 115.700 -0.048 0.000 2.383 26 S HA -0.028 4.443 4.470 0.001 0.000 0.227 26 S C 1.842 176.429 174.600 -0.022 0.000 1.026 26 S CA 0.764 58.954 58.200 -0.017 0.000 0.981 26 S CB -0.207 62.974 63.200 -0.032 0.000 0.818 26 S HN 0.252 nan 8.310 nan 0.000 0.472 27 L N 0.982 122.173 121.223 -0.053 0.000 1.994 27 L HA -0.083 4.257 4.340 0.001 0.000 0.208 27 L C 2.288 179.143 176.870 -0.026 0.000 1.071 27 L CA 1.387 56.204 54.840 -0.038 0.000 0.745 27 L CB -0.456 41.572 42.059 -0.052 0.000 0.892 27 L HN 0.311 nan 8.230 nan 0.000 0.431 28 I N -0.716 119.861 120.570 0.011 0.000 2.614 28 I HA -0.228 3.942 4.170 0.001 0.000 0.258 28 I C 2.086 178.218 176.117 0.024 0.000 1.189 28 I CA 0.947 62.261 61.300 0.023 0.000 1.462 28 I CB 0.139 38.180 38.000 0.068 0.000 1.092 28 I HN 0.222 nan 8.210 nan 0.000 0.442 29 S N 0.124 115.852 115.700 0.047 0.000 2.528 29 S HA -0.015 4.456 4.470 0.001 0.000 0.219 29 S C 1.681 176.282 174.600 0.001 0.000 0.985 29 S CA 0.168 58.417 58.200 0.083 0.000 0.914 29 S CB 0.084 63.356 63.200 0.121 0.000 0.776 29 S HN 0.357 nan 8.310 nan 0.000 0.526 30 K N 1.570 121.879 120.400 -0.150 0.000 2.044 30 K HA -0.134 4.187 4.320 0.001 0.000 0.210 30 K C -1.011 175.167 176.600 -0.703 0.000 1.049 30 K CA 1.583 57.641 56.287 -0.383 0.000 0.927 30 K CB -1.075 31.119 32.500 -0.511 0.000 0.713 30 K HN 0.283 nan 8.250 nan 0.000 0.443 31 P HA -0.149 nan 4.420 nan 0.000 0.221 31 P C 0.840 178.106 177.300 -0.055 0.000 1.150 31 P CA 0.963 63.749 63.100 -0.523 0.000 0.800 31 P CB 0.032 31.603 31.700 -0.216 0.000 0.787 32 Y N 0.447 120.689 120.300 -0.097 0.000 2.269 32 Y HA -0.041 4.510 4.550 0.001 0.000 0.294 32 Y C 1.900 177.813 175.900 0.021 0.000 1.120 32 Y CA 1.246 59.342 58.100 -0.007 0.000 1.159 32 Y CB -0.573 37.891 38.460 0.008 0.000 1.024 32 Y HN -0.151 nan 8.280 nan 0.000 0.532 33 N N -0.511 118.252 118.700 0.106 0.000 2.289 33 N HA -0.228 4.513 4.740 0.001 0.000 0.184 33 N C 1.893 177.416 175.510 0.021 0.000 1.016 33 N CA 1.415 54.501 53.050 0.059 0.000 0.872 33 N CB -0.745 37.797 38.487 0.092 0.000 0.973 33 N HN 0.565 nan 8.380 nan 0.000 0.433 34 H N 0.821 119.879 119.070 -0.019 0.000 2.353 34 H HA -0.005 4.551 4.556 0.001 0.000 0.300 34 H C 1.882 177.209 175.328 -0.002 0.000 1.090 34 H CA 0.942 57.029 56.048 0.066 0.000 1.327 34 H CB -0.094 29.829 29.762 0.267 0.000 1.383 34 H HN 0.182 nan 8.280 nan 0.000 0.508 35 I N 0.651 121.148 120.570 -0.122 0.000 3.251 35 I HA -0.128 4.042 4.170 0.001 0.000 0.277 35 I C 1.855 177.839 176.117 -0.223 0.000 1.268 35 I CA 0.165 61.348 61.300 -0.194 0.000 1.449 35 I CB -0.019 37.901 38.000 -0.133 0.000 1.083 35 I HN 0.218 nan 8.210 nan 0.000 0.464 36 L N 0.257 121.337 121.223 -0.238 0.000 2.141 36 L HA -0.145 4.196 4.340 0.001 0.000 0.209 36 L C 1.980 178.790 176.870 -0.100 0.000 1.094 36 L CA 0.887 55.629 54.840 -0.164 0.000 0.763 36 L CB -0.363 41.627 42.059 -0.114 0.000 0.908 36 L HN 0.266 nan 8.230 nan 0.000 0.437 37 L N 0.162 121.311 121.223 -0.123 0.000 2.814 37 L HA -0.126 4.214 4.340 0.001 0.000 0.248 37 L C 1.014 177.833 176.870 -0.084 0.000 1.169 37 L CA 0.644 55.426 54.840 -0.097 0.000 0.872 37 L CB -0.915 41.064 42.059 -0.133 0.000 1.029 37 L HN 0.158 nan 8.230 nan 0.000 0.452 38 K N 2.579 122.933 120.400 -0.076 0.000 2.292 38 K HA 0.300 4.621 4.320 0.001 0.000 0.270 38 K C -1.994 174.614 176.600 0.014 0.000 1.062 38 K CA -1.753 54.515 56.287 -0.032 0.000 0.916 38 K CB 1.309 33.789 32.500 -0.033 0.000 1.166 38 K HN -0.132 nan 8.250 nan 0.000 0.458 39 P HA 0.049 nan 4.420 nan 0.000 0.278 39 P C 0.526 177.883 177.300 0.095 0.000 1.270 39 P CA 0.487 63.625 63.100 0.063 0.000 0.800 39 P CB 0.480 32.226 31.700 0.077 0.000 1.142 40 G N -0.895 107.985 108.800 0.133 0.000 2.284 40 G HA2 -0.219 3.741 3.960 0.001 0.000 0.201 40 G HA3 -0.219 3.741 3.960 0.001 0.000 0.201 40 G C 1.117 176.080 174.900 0.105 0.000 0.998 40 G CA 0.454 45.653 45.100 0.165 0.000 0.651 40 G HN 0.658 nan 8.290 nan 0.000 0.489 41 K N 0.630 121.061 120.400 0.052 0.000 2.103 41 K HA -0.071 4.250 4.320 0.001 0.000 0.207 41 K C 2.164 178.761 176.600 -0.004 0.000 1.048 41 K CA 1.550 57.840 56.287 0.005 0.000 0.930 41 K CB -0.246 32.259 32.500 0.008 0.000 0.716 41 K HN 0.356 nan 8.250 nan 0.000 0.444 42 N N 0.027 118.722 118.700 -0.009 0.000 2.188 42 N HA -0.122 4.618 4.740 0.001 0.000 0.184 42 N C 1.582 176.999 175.510 -0.155 0.000 1.018 42 N CA 1.167 54.156 53.050 -0.103 0.000 0.858 42 N CB -0.201 38.179 38.487 -0.178 0.000 0.989 42 N HN 0.172 nan 8.380 nan 0.000 0.426 43 F N 0.983 120.929 119.950 -0.007 0.000 2.325 43 F HA 0.034 4.562 4.527 0.001 0.000 0.299 43 F C 2.552 178.334 175.800 -0.029 0.000 1.090 43 F CA 0.491 58.490 58.000 -0.002 0.000 1.392 43 F CB 0.087 39.089 39.000 0.002 0.000 1.053 43 F HN -0.083 nan 8.300 nan 0.000 0.521 44 R N -0.126 120.425 120.500 0.085 0.000 2.057 44 R HA -0.109 4.232 4.340 0.001 0.000 0.229 44 R C 2.106 178.388 176.300 -0.030 0.000 1.136 44 R CA 0.947 57.024 56.100 -0.037 0.000 0.952 44 R CB -0.636 29.581 30.300 -0.138 0.000 0.848 44 R HN 0.150 nan 8.270 nan 0.000 0.430 45 L N 1.227 122.433 121.223 -0.029 0.000 2.046 45 L HA -0.154 4.186 4.340 0.001 0.000 0.208 45 L C 1.743 178.605 176.870 -0.014 0.000 1.077 45 L CA 1.907 56.731 54.840 -0.027 0.000 0.747 45 L CB -0.847 41.191 42.059 -0.035 0.000 0.896 45 L HN 0.223 nan 8.230 nan 0.000 0.432 46 N N -0.945 117.744 118.700 -0.018 0.000 2.166 46 N HA -0.227 4.513 4.740 0.001 0.000 0.186 46 N C 1.787 177.333 175.510 0.061 0.000 1.019 46 N CA 1.443 54.498 53.050 0.008 0.000 0.856 46 N CB -0.271 38.210 38.487 -0.011 0.000 0.993 46 N HN 0.333 nan 8.380 nan 0.000 0.426 47 L N 0.349 121.618 121.223 0.077 0.000 2.056 47 L HA 0.079 4.419 4.340 0.001 0.000 0.207 47 L C 1.922 178.837 176.870 0.074 0.000 1.078 47 L CA 1.335 56.236 54.840 0.102 0.000 0.749 47 L CB -0.484 41.635 42.059 0.100 0.000 0.901 47 L HN 0.272 nan 8.230 nan 0.000 0.433 48 I N -1.736 118.854 120.570 0.035 0.000 2.142 48 I HA -0.305 3.866 4.170 0.001 0.000 0.240 48 I C 2.352 178.486 176.117 0.029 0.000 1.078 48 I CA 1.375 62.690 61.300 0.024 0.000 1.343 48 I CB -0.437 37.563 38.000 -0.000 0.000 1.046 48 I HN 0.070 nan 8.210 nan 0.000 0.405 49 V N 0.530 120.457 119.914 0.022 0.000 2.231 49 V HA -0.324 3.797 4.120 0.001 0.000 0.248 49 V C 2.567 178.678 176.094 0.028 0.000 1.054 49 V CA 1.819 64.129 62.300 0.017 0.000 1.015 49 V CB -0.797 31.031 31.823 0.008 0.000 0.638 49 V HN 0.459 nan 8.190 nan 0.000 0.444 50 Q N -0.595 119.232 119.800 0.045 0.000 2.112 50 Q HA -0.197 4.144 4.340 0.001 0.000 0.206 50 Q C 2.150 178.178 176.000 0.046 0.000 0.987 50 Q CA 1.983 57.818 55.803 0.053 0.000 0.858 50 Q CB -0.584 28.207 28.738 0.088 0.000 0.905 50 Q HN 0.638 nan 8.270 nan 0.000 0.420 51 I N 0.929 121.535 120.570 0.060 0.000 2.493 51 I HA -0.201 3.969 4.170 0.001 0.000 0.254 51 I C 2.069 178.204 176.117 0.029 0.000 1.160 51 I CA 0.558 61.891 61.300 0.054 0.000 1.445 51 I CB -0.307 37.744 38.000 0.085 0.000 1.086 51 I HN 0.274 nan 8.210 nan 0.000 0.433 52 N N 1.188 119.903 118.700 0.025 0.000 2.609 52 N HA -0.116 4.625 4.740 0.001 0.000 0.190 52 N C 1.652 177.166 175.510 0.006 0.000 1.157 52 N CA 0.288 53.346 53.050 0.014 0.000 0.918 52 N CB 0.152 38.647 38.487 0.013 0.000 0.978 52 N HN 0.363 nan 8.380 nan 0.000 0.448 53 R N -0.524 119.978 120.500 0.004 0.000 2.276 53 R HA 0.044 4.385 4.340 0.001 0.000 0.203 53 R C 1.612 177.904 176.300 -0.012 0.000 1.017 53 R CA 0.349 56.447 56.100 -0.003 0.000 1.010 53 R CB 0.398 30.696 30.300 -0.003 0.000 0.900 53 R HN 0.106 nan 8.270 nan 0.000 0.469 54 V N -0.126 119.779 119.914 -0.015 0.000 3.085 54 V HA -0.020 4.100 4.120 0.001 0.000 0.245 54 V C 1.756 177.838 176.094 -0.020 0.000 1.114 54 V CA 0.878 63.160 62.300 -0.029 0.000 1.108 54 V CB 0.184 31.978 31.823 -0.049 0.000 0.798 54 V HN 0.193 nan 8.190 nan 0.000 0.471 55 M N -0.539 119.057 119.600 -0.007 0.000 2.486 55 M HA 0.231 4.712 4.480 0.001 0.000 0.264 55 M C 0.576 176.876 176.300 0.002 0.000 1.125 55 M CA 0.332 55.631 55.300 -0.001 0.000 1.144 55 M CB -0.915 31.691 32.600 0.009 0.000 1.353 55 M HN 0.402 nan 8.290 nan 0.000 0.466 56 N N 2.343 121.044 118.700 0.001 0.000 2.705 56 N HA -0.162 4.579 4.740 0.001 0.000 0.255 56 N C -0.719 174.794 175.510 0.005 0.000 1.008 56 N CA 0.477 53.528 53.050 0.002 0.000 0.742 56 N CB -1.927 36.559 38.487 -0.001 0.000 0.906 56 N HN 0.437 nan 8.380 nan 0.000 0.541 57 L N 0.636 121.863 121.223 0.007 0.000 2.417 57 L HA 0.343 4.683 4.340 0.001 0.000 0.268 57 L C -1.330 175.544 176.870 0.007 0.000 1.158 57 L CA -1.499 53.346 54.840 0.009 0.000 0.819 57 L CB 0.063 42.129 42.059 0.012 0.000 1.112 57 L HN -0.068 nan 8.230 nan 0.000 0.458 58 P HA 0.089 nan 4.420 nan 0.000 0.271 58 P C -0.073 177.230 177.300 0.005 0.000 1.216 58 P CA -0.329 62.774 63.100 0.005 0.000 0.771 58 P CB 0.999 32.702 31.700 0.005 0.000 0.864 59 K N 1.644 122.046 120.400 0.003 0.000 2.137 59 K HA -0.249 4.071 4.320 0.001 0.000 0.216 59 K C 1.464 178.067 176.600 0.004 0.000 1.052 59 K CA 2.214 58.503 56.287 0.003 0.000 0.939 59 K CB -0.345 32.156 32.500 0.001 0.000 0.724 59 K HN 0.522 nan 8.250 nan 0.000 0.465 60 D N 0.135 120.538 120.400 0.004 0.000 2.117 60 D HA -0.179 4.461 4.640 0.001 0.000 0.197 60 D C 2.051 178.355 176.300 0.007 0.000 0.987 60 D CA 1.174 55.176 54.000 0.005 0.000 0.829 60 D CB -0.059 40.744 40.800 0.004 0.000 0.961 60 D HN 0.340 nan 8.370 nan 0.000 0.460 61 Q N -0.074 119.731 119.800 0.008 0.000 2.079 61 Q HA -0.122 4.219 4.340 0.001 0.000 0.200 61 Q C 2.283 178.290 176.000 0.012 0.000 0.974 61 Q CA 0.541 56.351 55.803 0.011 0.000 0.840 61 Q CB -0.036 28.709 28.738 0.013 0.000 0.898 61 Q HN 0.105 nan 8.270 nan 0.000 0.430 62 L N 0.359 121.588 121.223 0.010 0.000 2.046 62 L HA -0.149 4.192 4.340 0.001 0.000 0.208 62 L C 2.140 179.015 176.870 0.008 0.000 1.077 62 L CA 2.033 56.879 54.840 0.009 0.000 0.747 62 L CB -0.696 41.367 42.059 0.007 0.000 0.896 62 L HN 0.216 nan 8.230 nan 0.000 0.432 63 A N -0.266 122.558 122.820 0.007 0.000 1.908 63 A HA -0.217 4.103 4.320 0.001 0.000 0.218 63 A C 2.240 179.830 177.584 0.011 0.000 1.181 63 A CA 2.220 54.262 52.037 0.008 0.000 0.627 63 A CB -0.896 18.108 19.000 0.007 0.000 0.818 63 A HN 0.512 nan 8.150 nan 0.000 0.445 64 I N -0.639 119.937 120.570 0.011 0.000 2.394 64 I HA -0.170 4.000 4.170 0.001 0.000 0.251 64 I C 2.262 178.389 176.117 0.017 0.000 1.136 64 I CA 0.794 62.101 61.300 0.012 0.000 1.425 64 I CB -0.351 37.655 38.000 0.009 0.000 1.079 64 I HN 0.141 nan 8.210 nan 0.000 0.425 65 V N 0.102 120.026 119.914 0.018 0.000 2.307 65 V HA -0.281 3.839 4.120 0.001 0.000 0.245 65 V C 2.656 178.762 176.094 0.020 0.000 1.045 65 V CA 2.218 64.532 62.300 0.023 0.000 1.024 65 V CB -0.429 31.406 31.823 0.020 0.000 0.651 65 V HN 0.459 nan 8.190 nan 0.000 0.449 66 S N -0.845 114.863 115.700 0.012 0.000 2.383 66 S HA -0.300 4.171 4.470 0.001 0.000 0.229 66 S C 2.021 176.633 174.600 0.019 0.000 1.030 66 S CA 2.098 60.302 58.200 0.007 0.000 1.002 66 S CB -0.204 62.998 63.200 0.003 0.000 0.829 66 S HN 0.703 nan 8.310 nan 0.000 0.467 67 Q N 0.115 119.930 119.800 0.025 0.000 2.079 67 Q HA 0.015 4.356 4.340 0.001 0.000 0.200 67 Q C 2.203 178.232 176.000 0.049 0.000 0.974 67 Q CA 1.663 57.488 55.803 0.036 0.000 0.840 67 Q CB -0.256 28.497 28.738 0.025 0.000 0.898 67 Q HN 0.591 nan 8.270 nan 0.000 0.430 68 I N -0.151 120.448 120.570 0.048 0.000 2.163 68 I HA -0.301 3.870 4.170 0.001 0.000 0.243 68 I C 2.168 178.343 176.117 0.097 0.000 1.085 68 I CA 0.960 62.308 61.300 0.081 0.000 1.347 68 I CB -0.316 37.738 38.000 0.090 0.000 1.044 68 I HN 0.064 nan 8.210 nan 0.000 0.408 69 V N 0.541 120.490 119.914 0.059 0.000 2.261 69 V HA -0.263 3.857 4.120 0.001 0.000 0.246 69 V C 2.542 178.673 176.094 0.063 0.000 1.047 69 V CA 1.822 64.139 62.300 0.030 0.000 1.015 69 V CB -0.639 31.165 31.823 -0.031 0.000 0.642 69 V HN 0.387 nan 8.190 nan 0.000 0.446 70 E N 0.083 120.321 120.200 0.063 0.000 2.070 70 E HA -0.223 4.128 4.350 0.001 0.000 0.197 70 E C 2.176 178.910 176.600 0.222 0.000 1.004 70 E CA 1.417 57.889 56.400 0.119 0.000 0.805 70 E CB -0.524 29.242 29.700 0.110 0.000 0.744 70 E HN 0.529 nan 8.360 nan 0.000 0.451 71 L N 0.166 121.503 121.223 0.191 0.000 2.017 71 L HA -0.178 4.163 4.340 0.001 0.000 0.208 71 L C 2.636 179.624 176.870 0.197 0.000 1.073 71 L CA 0.861 55.818 54.840 0.194 0.000 0.745 71 L CB -0.433 41.657 42.059 0.053 0.000 0.894 71 L HN 0.109 nan 8.230 nan 0.000 0.432 72 L N -1.026 120.312 121.223 0.192 0.000 2.046 72 L HA -0.261 4.080 4.340 0.001 0.000 0.208 72 L C 2.675 179.663 176.870 0.197 0.000 1.077 72 L CA 1.501 56.475 54.840 0.223 0.000 0.747 72 L CB -0.666 41.480 42.059 0.144 0.000 0.896 72 L HN 0.373 nan 8.230 nan 0.000 0.432 73 H N -0.124 118.981 119.070 0.058 0.000 2.357 73 H HA -0.102 4.455 4.556 0.001 0.000 0.301 73 H C 2.149 177.497 175.328 0.032 0.000 1.082 73 H CA 1.700 57.758 56.048 0.017 0.000 1.342 73 H CB 0.170 29.912 29.762 -0.033 0.000 1.389 73 H HN 0.203 nan 8.280 nan 0.000 0.511 74 N N 0.087 118.834 118.700 0.078 0.000 2.142 74 N HA -0.114 4.627 4.740 0.001 0.000 0.186 74 N C 2.038 177.529 175.510 -0.032 0.000 1.023 74 N CA 1.398 54.424 53.050 -0.040 0.000 0.852 74 N CB -0.302 38.167 38.487 -0.030 0.000 0.998 74 N HN 0.334 nan 8.380 nan 0.000 0.424 75 S N 0.661 116.391 115.700 0.050 0.000 2.368 75 S HA -0.116 4.354 4.470 0.001 0.000 0.225 75 S C 2.210 176.691 174.600 -0.198 0.000 1.030 75 S CA 1.407 59.527 58.200 -0.134 0.000 0.999 75 S CB -0.323 62.607 63.200 -0.450 0.000 0.844 75 S HN 0.582 nan 8.310 nan 0.000 0.459 76 S N 1.950 117.598 115.700 -0.086 0.000 2.402 76 S HA 0.068 4.539 4.470 0.001 0.000 0.229 76 S C 1.779 176.338 174.600 -0.067 0.000 1.021 76 S CA 0.637 58.834 58.200 -0.004 0.000 0.974 76 S CB -0.629 62.616 63.200 0.075 0.000 0.800 76 S HN 0.454 nan 8.310 nan 0.000 0.484 77 L N 0.494 121.634 121.223 -0.138 0.000 2.156 77 L HA 0.100 4.441 4.340 0.001 0.000 0.208 77 L C 2.568 179.409 176.870 -0.049 0.000 1.095 77 L CA 0.667 55.436 54.840 -0.118 0.000 0.770 77 L CB -0.656 41.282 42.059 -0.201 0.000 0.914 77 L HN 0.289 nan 8.230 nan 0.000 0.439 78 L N -0.086 121.112 121.223 -0.042 0.000 2.042 78 L HA -0.244 4.096 4.340 0.001 0.000 0.210 78 L C 2.481 179.360 176.870 0.015 0.000 1.076 78 L CA 1.537 56.389 54.840 0.021 0.000 0.749 78 L CB -0.328 41.748 42.059 0.028 0.000 0.893 78 L HN 0.220 nan 8.230 nan 0.000 0.432 79 I N -0.485 120.073 120.570 -0.021 0.000 2.286 79 I HA -0.266 3.905 4.170 0.001 0.000 0.245 79 I C 2.140 178.239 176.117 -0.030 0.000 1.104 79 I CA 1.305 62.594 61.300 -0.018 0.000 1.397 79 I CB -0.245 37.763 38.000 0.013 0.000 1.072 79 I HN 0.258 nan 8.210 nan 0.000 0.417 80 D N 1.040 121.425 120.400 -0.025 0.000 2.117 80 D HA -0.235 4.406 4.640 0.001 0.000 0.197 80 D C 1.727 178.011 176.300 -0.026 0.000 0.987 80 D CA 1.432 55.418 54.000 -0.023 0.000 0.829 80 D CB 0.071 40.861 40.800 -0.016 0.000 0.961 80 D HN 0.200 nan 8.370 nan 0.000 0.460 81 D N -0.271 120.125 120.400 -0.007 0.000 2.178 81 D HA -0.106 4.535 4.640 0.001 0.000 0.202 81 D C 2.198 178.405 176.300 -0.155 0.000 0.974 81 D CA 0.516 54.533 54.000 0.028 0.000 0.841 81 D CB -0.108 40.789 40.800 0.161 0.000 0.953 81 D HN 0.400 nan 8.370 nan 0.000 0.478 82 I N 1.091 121.469 120.570 -0.320 0.000 2.202 82 I HA -0.221 3.949 4.170 0.001 0.000 0.242 82 I C 2.229 178.198 176.117 -0.247 0.000 1.091 82 I CA 1.105 62.082 61.300 -0.538 0.000 1.368 82 I CB -0.105 37.697 38.000 -0.331 0.000 1.058 82 I HN -0.077 nan 8.210 nan 0.000 0.410 83 E N 0.450 120.573 120.200 -0.129 0.000 2.153 83 E HA -0.214 4.137 4.350 0.001 0.000 0.194 83 E C 0.771 177.340 176.600 -0.051 0.000 0.988 83 E CA 1.117 57.476 56.400 -0.068 0.000 0.811 83 E CB 0.008 29.687 29.700 -0.035 0.000 0.746 83 E HN 0.463 nan 8.360 nan 0.000 0.466 84 D N -0.078 120.295 120.400 -0.046 0.000 2.368 84 D HA 0.002 4.642 4.640 0.001 0.000 0.218 84 D C -0.150 176.143 176.300 -0.011 0.000 1.112 84 D CA -0.031 53.960 54.000 -0.016 0.000 0.834 84 D CB -0.051 40.752 40.800 0.006 0.000 0.953 84 D HN -0.017 nan 8.370 nan 0.000 0.505 85 N N 0.764 119.442 118.700 -0.036 0.000 2.708 85 N HA -0.240 4.500 4.740 0.001 0.000 0.251 85 N C -0.714 174.843 175.510 0.077 0.000 1.017 85 N CA 0.650 53.711 53.050 0.018 0.000 0.742 85 N CB -0.860 37.632 38.487 0.008 0.000 0.943 85 N HN 0.252 nan 8.380 nan 0.000 0.539 86 A N 0.687 123.577 122.820 0.116 0.000 2.320 86 A HA 0.465 4.785 4.320 0.001 0.000 0.287 86 A C -0.799 176.841 177.584 0.094 0.000 1.181 86 A CA -0.826 51.264 52.037 0.088 0.000 0.831 86 A CB 0.764 19.810 19.000 0.077 0.000 1.102 86 A HN 0.309 nan 8.150 nan 0.000 0.513 87 P HA 0.137 nan 4.420 nan 0.000 0.239 87 P C -0.159 177.082 177.300 -0.099 0.000 1.188 87 P CA 0.635 63.686 63.100 -0.081 0.000 0.794 87 P CB 0.268 31.903 31.700 -0.107 0.000 0.937 88 L N -0.710 120.466 121.223 -0.079 0.000 2.434 88 L HA 0.616 4.957 4.340 0.001 0.000 0.260 88 L C -0.322 176.538 176.870 -0.018 0.000 0.983 88 L CA -1.109 53.691 54.840 -0.067 0.000 0.820 88 L CB 2.724 44.703 42.059 -0.132 0.000 1.361 88 L HN -0.285 nan 8.230 nan 0.000 0.410 89 R N 1.693 122.196 120.500 0.005 0.000 2.515 89 R HA 0.527 4.867 4.340 0.001 0.000 0.291 89 R C -0.823 175.489 176.300 0.020 0.000 1.046 89 R CA -0.715 55.399 56.100 0.023 0.000 0.914 89 R CB 0.965 31.286 30.300 0.035 0.000 1.191 89 R HN 0.443 nan 8.270 nan 0.000 0.435 90 R N 3.573 124.094 120.500 0.034 0.000 3.333 90 R HA -0.168 4.173 4.340 0.001 0.000 0.256 90 R C 0.974 177.292 176.300 0.030 0.000 1.010 90 R CA 1.477 57.599 56.100 0.038 0.000 0.680 90 R CB -2.064 28.256 30.300 0.033 0.000 1.102 90 R HN 1.334 nan 8.270 nan 0.000 0.440 91 G N -1.807 107.013 108.800 0.034 0.000 2.257 91 G HA2 -0.429 3.531 3.960 0.001 0.000 0.267 91 G HA3 -0.429 3.531 3.960 0.001 0.000 0.267 91 G C 0.280 175.185 174.900 0.009 0.000 0.984 91 G CA 0.887 46.006 45.100 0.031 0.000 0.626 91 G HN 0.517 nan 8.290 nan 0.000 0.540 92 Q N 0.147 119.949 119.800 0.004 0.000 2.180 92 Q HA 0.661 5.002 4.340 0.001 0.000 0.241 92 Q C 0.411 176.427 176.000 0.026 0.000 0.970 92 Q CA -0.011 55.799 55.803 0.012 0.000 0.919 92 Q CB 0.949 29.682 28.738 -0.009 0.000 1.222 92 Q HN 0.166 nan 8.270 nan 0.000 0.482 93 T N 1.766 116.351 114.554 0.051 0.000 2.888 93 T HA 0.141 4.492 4.350 0.001 0.000 0.301 93 T C -0.211 174.536 174.700 0.079 0.000 1.001 93 T CA -0.168 61.936 62.100 0.007 0.000 1.147 93 T CB -0.031 68.813 68.868 -0.040 0.000 0.931 93 T HN 0.713 nan 8.240 nan 0.000 0.541 94 T N 1.874 116.404 114.554 -0.039 0.000 2.903 94 T HA 0.088 4.439 4.350 0.001 0.000 0.314 94 T C 1.646 176.293 174.700 -0.088 0.000 1.078 94 T CA -0.751 61.344 62.100 -0.008 0.000 1.114 94 T CB 0.602 69.429 68.868 -0.068 0.000 0.987 94 T HN 0.404 nan 8.240 nan 0.000 0.548 95 S N 1.307 117.060 115.700 0.089 0.000 2.383 95 S HA -0.182 4.288 4.470 0.001 0.000 0.229 95 S C 1.776 176.410 174.600 0.056 0.000 1.030 95 S CA 1.780 60.030 58.200 0.082 0.000 1.002 95 S CB -0.786 62.590 63.200 0.293 0.000 0.829 95 S HN 1.058 nan 8.310 nan 0.000 0.467 96 H N 0.579 119.684 119.070 0.058 0.000 2.521 96 H HA 0.170 4.726 4.556 0.001 0.000 0.286 96 H C 1.645 176.960 175.328 -0.023 0.000 1.034 96 H CA 0.858 56.931 56.048 0.040 0.000 1.278 96 H CB -0.408 29.373 29.762 0.031 0.000 1.386 96 H HN 0.292 nan 8.280 nan 0.000 0.567 97 L N -0.117 120.817 121.223 -0.482 0.000 2.270 97 L HA 0.048 4.389 4.340 0.001 0.000 0.210 97 L C 1.898 178.592 176.870 -0.295 0.000 1.104 97 L CA 0.616 55.247 54.840 -0.349 0.000 0.804 97 L CB -0.067 41.765 42.059 -0.379 0.000 0.937 97 L HN 0.356 nan 8.230 nan 0.000 0.450 98 I N -1.475 118.849 120.570 -0.410 0.000 2.512 98 I HA -0.131 4.040 4.170 0.001 0.000 0.247 98 I C 1.592 177.305 176.117 -0.672 0.000 1.094 98 I CA 1.115 62.033 61.300 -0.636 0.000 1.427 98 I CB -0.016 37.346 38.000 -1.064 0.000 1.149 98 I HN 0.029 nan 8.210 nan 0.000 0.438 99 F N 1.127 121.011 119.950 -0.110 0.000 2.727 99 F HA 0.432 4.960 4.527 0.002 0.000 0.302 99 F C 1.199 176.991 175.800 -0.012 0.000 1.097 99 F CA 0.174 58.144 58.000 -0.049 0.000 1.330 99 F CB -0.152 38.829 39.000 -0.032 0.000 1.084 99 F HN 0.100 nan 8.300 nan 0.000 0.578 100 G N 0.205 109.057 108.800 0.087 0.000 2.690 100 G HA2 -0.157 3.803 3.960 0.001 0.000 0.686 100 G HA3 -0.157 3.803 3.960 0.001 0.000 0.686 100 G C 0.345 175.332 174.900 0.145 0.000 1.277 100 G CA -0.614 44.541 45.100 0.092 0.000 0.799 100 G HN -0.095 nan 8.290 nan 0.000 0.613 101 V N 2.270 122.260 119.914 0.128 0.000 2.295 101 V HA -0.113 4.008 4.120 0.001 0.000 0.246 101 V C 0.680 176.824 176.094 0.083 0.000 1.049 101 V CA 2.914 65.279 62.300 0.108 0.000 1.024 101 V CB -1.207 30.651 31.823 0.059 0.000 0.648 101 V HN 0.668 nan 8.190 nan 0.000 0.447 102 P HA -0.144 nan 4.420 nan 0.000 0.213 102 P C 2.065 179.408 177.300 0.071 0.000 1.170 102 P CA 2.005 65.141 63.100 0.061 0.000 0.902 102 P CB -0.132 31.599 31.700 0.053 0.000 0.789 103 S N -1.307 114.446 115.700 0.088 0.000 2.382 103 S HA -0.124 4.347 4.470 0.001 0.000 0.228 103 S C 1.896 176.548 174.600 0.085 0.000 1.027 103 S CA 1.832 60.083 58.200 0.086 0.000 0.991 103 S CB -1.315 61.952 63.200 0.110 0.000 0.823 103 S HN 0.293 nan 8.310 nan 0.000 0.469 104 T N 2.315 116.939 114.554 0.116 0.000 2.777 104 T HA 0.081 4.432 4.350 0.001 0.000 0.266 104 T C 1.730 176.478 174.700 0.080 0.000 1.040 104 T CA 0.881 63.050 62.100 0.115 0.000 1.141 104 T CB -0.307 68.665 68.868 0.172 0.000 0.868 104 T HN 0.303 nan 8.240 nan 0.000 0.444 105 I N 1.728 122.340 120.570 0.070 0.000 2.179 105 I HA -0.199 3.972 4.170 0.001 0.000 0.242 105 I C 2.760 178.919 176.117 0.070 0.000 1.088 105 I CA 1.111 62.445 61.300 0.058 0.000 1.357 105 I CB -0.388 37.646 38.000 0.056 0.000 1.051 105 I HN 0.315 nan 8.210 nan 0.000 0.409 106 N N 0.432 119.176 118.700 0.074 0.000 2.120 106 N HA -0.170 4.570 4.740 0.001 0.000 0.188 106 N C 1.755 177.330 175.510 0.108 0.000 1.024 106 N CA 2.068 55.168 53.050 0.084 0.000 0.852 106 N CB 0.030 38.550 38.487 0.056 0.000 1.003 106 N HN 0.257 nan 8.380 nan 0.000 0.424 107 T N 0.960 115.569 114.554 0.091 0.000 2.746 107 T HA -0.039 4.311 4.350 0.001 0.000 0.267 107 T C 1.982 176.752 174.700 0.116 0.000 1.039 107 T CA 1.358 63.535 62.100 0.129 0.000 1.142 107 T CB -0.444 68.479 68.868 0.092 0.000 0.866 107 T HN 0.439 nan 8.240 nan 0.000 0.444 108 A N 2.023 124.869 122.820 0.042 0.000 1.883 108 A HA -0.196 4.124 4.320 0.001 0.000 0.217 108 A C 2.149 179.589 177.584 -0.239 0.000 1.186 108 A CA 2.019 53.994 52.037 -0.103 0.000 0.624 108 A CB -0.919 18.003 19.000 -0.129 0.000 0.822 108 A HN 0.635 nan 8.150 nan 0.000 0.444 109 N N -2.114 116.566 118.700 -0.032 0.000 2.188 109 N HA -0.175 4.566 4.740 0.001 0.000 0.184 109 N C 1.753 177.420 175.510 0.262 0.000 1.018 109 N CA 1.367 54.493 53.050 0.127 0.000 0.858 109 N CB -0.281 38.360 38.487 0.256 0.000 0.989 109 N HN 0.631 nan 8.380 nan 0.000 0.426 110 Y N 1.535 121.901 120.300 0.109 0.000 2.224 110 Y HA -0.113 4.437 4.550 0.001 0.000 0.289 110 Y C 2.039 177.986 175.900 0.078 0.000 1.146 110 Y CA 1.329 59.506 58.100 0.128 0.000 1.182 110 Y CB -0.087 38.390 38.460 0.030 0.000 0.983 110 Y HN 0.021 nan 8.280 nan 0.000 0.524 111 M N -1.150 118.374 119.600 -0.127 0.000 2.394 111 M HA -0.179 4.301 4.480 0.001 0.000 0.264 111 M C 1.905 178.128 176.300 -0.128 0.000 1.073 111 M CA 1.085 56.207 55.300 -0.296 0.000 1.111 111 M CB -1.536 30.856 32.600 -0.347 0.000 1.401 111 M HN 0.448 nan 8.290 nan 0.000 0.448 112 Y N -0.878 119.344 120.300 -0.129 0.000 2.181 112 Y HA -0.247 4.303 4.550 0.001 0.000 0.288 112 Y C 2.124 177.878 175.900 -0.243 0.000 1.146 112 Y CA 0.914 58.893 58.100 -0.202 0.000 1.164 112 Y CB -0.293 37.941 38.460 -0.378 0.000 0.982 112 Y HN 0.055 nan 8.280 nan 0.000 0.515 113 F N -0.809 119.219 119.950 0.130 0.000 2.367 113 F HA -0.111 4.417 4.527 0.001 0.000 0.298 113 F C 2.185 177.917 175.800 -0.114 0.000 1.094 113 F CA 0.397 58.409 58.000 0.020 0.000 1.409 113 F CB -0.106 38.898 39.000 0.007 0.000 1.064 113 F HN -0.132 nan 8.300 nan 0.000 0.528 114 R N 0.515 120.942 120.500 -0.121 0.000 2.075 114 R HA -0.060 4.281 4.340 0.001 0.000 0.232 114 R C 2.402 178.635 176.300 -0.111 0.000 1.126 114 R CA 1.196 57.165 56.100 -0.218 0.000 0.963 114 R CB -1.278 28.784 30.300 -0.396 0.000 0.858 114 R HN 0.297 nan 8.270 nan 0.000 0.435 115 A N 1.316 124.108 122.820 -0.046 0.000 1.908 115 A HA -0.173 4.147 4.320 0.001 0.000 0.218 115 A C 2.260 179.771 177.584 -0.122 0.000 1.181 115 A CA 1.626 53.675 52.037 0.020 0.000 0.627 115 A CB -0.503 18.617 19.000 0.200 0.000 0.818 115 A HN 0.310 nan 8.150 nan 0.000 0.445 116 M N -1.009 118.466 119.600 -0.208 0.000 2.108 116 M HA -0.261 4.220 4.480 0.001 0.000 0.261 116 M C 2.365 178.472 176.300 -0.323 0.000 1.066 116 M CA 2.269 57.211 55.300 -0.596 0.000 1.107 116 M CB -0.238 32.201 32.600 -0.267 0.000 1.356 116 M HN 0.596 nan 8.290 nan 0.000 0.406 117 Q N 0.221 119.937 119.800 -0.140 0.000 2.084 117 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 117 Q C 1.988 177.943 176.000 -0.074 0.000 0.978 117 Q CA 1.598 57.353 55.803 -0.080 0.000 0.844 117 Q CB -0.167 28.537 28.738 -0.057 0.000 0.898 117 Q HN 0.602 nan 8.270 nan 0.000 0.426 118 L N -0.414 120.757 121.223 -0.085 0.000 2.131 118 L HA -0.191 4.149 4.340 0.001 0.000 0.210 118 L C 2.290 179.131 176.870 -0.049 0.000 1.092 118 L CA 0.537 55.343 54.840 -0.056 0.000 0.759 118 L CB -0.370 41.663 42.059 -0.043 0.000 0.903 118 L HN 0.137 nan 8.230 nan 0.000 0.435 119 V N -0.499 119.349 119.914 -0.110 0.000 2.380 119 V HA -0.316 3.805 4.120 0.001 0.000 0.251 119 V C 2.459 178.598 176.094 0.074 0.000 1.063 119 V CA 2.165 64.413 62.300 -0.087 0.000 1.055 119 V CB -0.423 31.230 31.823 -0.284 0.000 0.657 119 V HN 0.466 nan 8.190 nan 0.000 0.455 120 S N -0.583 115.192 115.700 0.125 0.000 2.469 120 S HA -0.209 4.262 4.470 0.001 0.000 0.238 120 S C 1.650 176.262 174.600 0.020 0.000 0.998 120 S CA 1.021 59.312 58.200 0.151 0.000 0.957 120 S CB -0.266 62.937 63.200 0.006 0.000 0.764 120 S HN 0.735 nan 8.310 nan 0.000 0.514 121 Q N 0.159 119.966 119.800 0.013 0.000 2.360 121 Q HA 0.303 4.644 4.340 0.001 0.000 0.202 121 Q C 1.442 177.450 176.000 0.014 0.000 0.915 121 Q CA -0.010 55.791 55.803 -0.003 0.000 0.943 121 Q CB -0.085 28.647 28.738 -0.011 0.000 1.064 121 Q HN 0.475 nan 8.270 nan 0.000 0.511 122 L N -0.470 120.776 121.223 0.039 0.000 2.179 122 L HA 0.041 4.382 4.340 0.001 0.000 0.208 122 L C 1.066 177.963 176.870 0.045 0.000 1.096 122 L CA 0.791 55.655 54.840 0.041 0.000 0.779 122 L CB 0.344 42.432 42.059 0.048 0.000 0.922 122 L HN 0.065 nan 8.230 nan 0.000 0.443 123 T N -2.428 112.162 114.554 0.061 0.000 2.830 123 T HA 0.216 4.567 4.350 0.001 0.000 0.322 123 T C 0.361 175.078 174.700 0.027 0.000 1.501 123 T CA 0.014 62.144 62.100 0.050 0.000 1.036 123 T CB 1.532 70.445 68.868 0.075 0.000 1.379 123 T HN 0.108 nan 8.240 nan 0.000 0.493 124 T N -0.340 114.215 114.554 0.002 0.000 3.023 124 T HA 0.361 4.712 4.350 0.001 0.000 0.253 124 T C 0.395 175.089 174.700 -0.011 0.000 1.038 124 T CA -0.228 61.850 62.100 -0.038 0.000 0.962 124 T CB -0.089 68.751 68.868 -0.045 0.000 1.018 124 T HN 0.497 nan 8.240 nan 0.000 0.521 125 K N 2.512 122.930 120.400 0.029 0.000 2.419 125 K HA 0.103 4.423 4.320 0.001 0.000 0.282 125 K C 0.793 177.443 176.600 0.082 0.000 1.056 125 K CA -0.218 56.096 56.287 0.045 0.000 1.035 125 K CB 0.743 33.272 32.500 0.048 0.000 0.921 125 K HN 0.166 nan 8.250 nan 0.000 0.472 126 E N 2.917 123.158 120.200 0.068 0.000 2.118 126 E HA -0.144 4.206 4.350 0.001 0.000 0.195 126 E C -0.917 175.783 176.600 0.167 0.000 0.992 126 E CA 1.482 57.949 56.400 0.110 0.000 0.804 126 E CB -0.811 28.931 29.700 0.070 0.000 0.741 126 E HN 0.545 nan 8.360 nan 0.000 0.458 127 P HA -0.089 nan 4.420 nan 0.000 0.214 127 P C 1.726 179.104 177.300 0.131 0.000 1.162 127 P CA 0.487 63.654 63.100 0.110 0.000 0.871 127 P CB -0.085 31.650 31.700 0.060 0.000 0.783 128 L N -1.203 120.086 121.223 0.109 0.000 2.129 128 L HA -0.195 4.146 4.340 0.001 0.000 0.212 128 L C 2.321 179.264 176.870 0.122 0.000 1.087 128 L CA 1.779 56.677 54.840 0.096 0.000 0.757 128 L CB -1.495 40.612 42.059 0.080 0.000 0.896 128 L HN -0.058 nan 8.230 nan 0.000 0.434 129 Y N -0.821 119.504 120.300 0.041 0.000 2.242 129 Y HA -0.255 4.295 4.550 0.001 0.000 0.291 129 Y C 2.699 178.619 175.900 0.032 0.000 1.137 129 Y CA 2.088 60.198 58.100 0.017 0.000 1.181 129 Y CB -0.484 37.974 38.460 -0.005 0.000 0.989 129 Y HN 0.489 nan 8.280 nan 0.000 0.527 130 H N -0.303 118.746 119.070 -0.035 0.000 2.387 130 H HA -0.139 4.418 4.556 0.001 0.000 0.299 130 H C 1.890 177.133 175.328 -0.141 0.000 1.090 130 H CA 1.704 57.683 56.048 -0.114 0.000 1.332 130 H CB 0.069 29.833 29.762 0.004 0.000 1.386 130 H HN 0.308 nan 8.280 nan 0.000 0.516 131 N N 0.422 119.184 118.700 0.102 0.000 2.084 131 N HA -0.143 4.597 4.740 0.001 0.000 0.190 131 N C 2.091 177.594 175.510 -0.012 0.000 1.030 131 N CA 1.149 54.231 53.050 0.054 0.000 0.849 131 N CB -0.423 38.089 38.487 0.041 0.000 1.012 131 N HN 0.365 nan 8.380 nan 0.000 0.423 132 L N 0.758 121.939 121.223 -0.070 0.000 2.012 132 L HA -0.156 4.185 4.340 0.001 0.000 0.210 132 L C 2.123 178.908 176.870 -0.141 0.000 1.073 132 L CA 0.914 55.700 54.840 -0.091 0.000 0.748 132 L CB -0.485 41.514 42.059 -0.101 0.000 0.891 132 L HN 0.130 nan 8.230 nan 0.000 0.431 133 I N -0.146 120.214 120.570 -0.349 0.000 2.226 133 I HA -0.240 3.931 4.170 0.001 0.000 0.245 133 I C 2.563 178.633 176.117 -0.079 0.000 1.100 133 I CA 1.697 62.806 61.300 -0.319 0.000 1.374 133 I CB -1.426 36.214 38.000 -0.600 0.000 1.057 133 I HN 0.299 nan 8.210 nan 0.000 0.413 134 T N 1.288 115.814 114.554 -0.047 0.000 2.788 134 T HA -0.093 4.257 4.350 0.001 0.000 0.268 134 T C 2.076 176.801 174.700 0.042 0.000 1.044 134 T CA 1.127 63.248 62.100 0.035 0.000 1.139 134 T CB -0.193 68.736 68.868 0.102 0.000 0.867 134 T HN 0.211 nan 8.240 nan 0.000 0.454 135 I N 0.219 120.814 120.570 0.042 0.000 2.179 135 I HA -0.111 4.060 4.170 0.001 0.000 0.242 135 I C 2.050 178.203 176.117 0.060 0.000 1.088 135 I CA 1.241 62.568 61.300 0.044 0.000 1.357 135 I CB -0.314 37.714 38.000 0.046 0.000 1.051 135 I HN 0.156 nan 8.210 nan 0.000 0.409 136 F N 1.718 121.625 119.950 -0.073 0.000 2.069 136 F HA -0.303 4.225 4.527 0.001 0.000 0.298 136 F C 2.425 178.171 175.800 -0.090 0.000 1.113 136 F CA 1.931 59.882 58.000 -0.082 0.000 1.214 136 F CB -0.399 38.541 39.000 -0.100 0.000 0.978 136 F HN 0.061 nan 8.300 nan 0.000 0.474 137 N N 0.768 119.546 118.700 0.130 0.000 2.043 137 N HA -0.211 4.530 4.740 0.001 0.000 0.193 137 N C 1.812 177.277 175.510 -0.075 0.000 1.037 137 N CA 2.059 55.118 53.050 0.014 0.000 0.851 137 N CB -0.404 38.114 38.487 0.052 0.000 1.027 137 N HN 0.495 nan 8.380 nan 0.000 0.422 138 E N 0.020 120.196 120.200 -0.040 0.000 2.058 138 E HA -0.165 4.185 4.350 0.001 0.000 0.194 138 E C 1.591 178.148 176.600 -0.073 0.000 0.997 138 E CA 0.977 57.351 56.400 -0.043 0.000 0.801 138 E CB -0.020 29.671 29.700 -0.016 0.000 0.746 138 E HN 0.397 nan 8.360 nan 0.000 0.450 139 E N 0.404 120.543 120.200 -0.100 0.000 2.216 139 E HA -0.081 4.270 4.350 0.001 0.000 0.192 139 E C 2.194 178.695 176.600 -0.165 0.000 0.988 139 E CA 0.439 56.770 56.400 -0.114 0.000 0.834 139 E CB -0.015 29.625 29.700 -0.100 0.000 0.772 139 E HN 0.309 nan 8.360 nan 0.000 0.479 140 L N 0.318 121.383 121.223 -0.264 0.000 2.109 140 L HA -0.064 4.276 4.340 0.001 0.000 0.207 140 L C 2.444 179.281 176.870 -0.056 0.000 1.086 140 L CA 0.590 55.274 54.840 -0.259 0.000 0.760 140 L CB -0.215 41.539 42.059 -0.509 0.000 0.910 140 L HN 0.065 nan 8.230 nan 0.000 0.437 141 I N 0.006 120.514 120.570 -0.104 0.000 2.226 141 I HA -0.316 3.854 4.170 0.001 0.000 0.245 141 I C 2.161 178.268 176.117 -0.016 0.000 1.100 141 I CA 1.114 62.378 61.300 -0.060 0.000 1.374 141 I CB -0.266 37.693 38.000 -0.069 0.000 1.057 141 I HN 0.362 nan 8.210 nan 0.000 0.413 142 N N 0.641 119.317 118.700 -0.039 0.000 2.084 142 N HA -0.188 4.552 4.740 0.001 0.000 0.190 142 N C 1.764 177.245 175.510 -0.049 0.000 1.030 142 N CA 1.143 54.169 53.050 -0.040 0.000 0.849 142 N CB -0.606 37.856 38.487 -0.041 0.000 1.012 142 N HN 0.212 nan 8.380 nan 0.000 0.423 143 L N 0.858 122.042 121.223 -0.066 0.000 2.042 143 L HA -0.174 4.166 4.340 0.001 0.000 0.210 143 L C 1.722 178.479 176.870 -0.189 0.000 1.076 143 L CA 1.947 56.707 54.840 -0.133 0.000 0.749 143 L CB -0.865 41.077 42.059 -0.195 0.000 0.893 143 L HN 0.208 nan 8.230 nan 0.000 0.432 144 H N -0.888 118.112 119.070 -0.117 0.000 2.428 144 H HA 0.035 4.592 4.556 0.001 0.000 0.296 144 H C 2.336 177.610 175.328 -0.090 0.000 1.062 144 H CA 1.473 57.462 56.048 -0.098 0.000 1.350 144 H CB 0.006 29.703 29.762 -0.110 0.000 1.403 144 H HN 0.302 nan 8.280 nan 0.000 0.533 145 R N -0.411 120.093 120.500 0.007 0.000 2.066 145 R HA -0.063 4.278 4.340 0.001 0.000 0.232 145 R C 2.550 178.784 176.300 -0.109 0.000 1.131 145 R CA 1.194 57.263 56.100 -0.052 0.000 0.955 145 R CB -0.471 29.797 30.300 -0.054 0.000 0.851 145 R HN 0.378 nan 8.270 nan 0.000 0.432 146 G N 0.391 109.123 108.800 -0.113 0.000 2.408 146 G HA2 -0.310 3.651 3.960 0.001 0.000 0.217 146 G HA3 -0.310 3.651 3.960 0.001 0.000 0.217 146 G C 1.373 176.170 174.900 -0.172 0.000 1.150 146 G CA 0.475 45.484 45.100 -0.151 0.000 0.776 146 G HN 0.238 nan 8.290 nan 0.000 0.542 147 Q N 0.581 120.297 119.800 -0.140 0.000 2.084 147 Q HA 0.055 4.396 4.340 0.001 0.000 0.202 147 Q C 2.568 178.501 176.000 -0.111 0.000 0.978 147 Q CA 2.026 57.756 55.803 -0.122 0.000 0.844 147 Q CB -0.888 27.765 28.738 -0.142 0.000 0.898 147 Q HN 0.306 nan 8.270 nan 0.000 0.426 148 G N 0.425 109.167 108.800 -0.096 0.000 2.440 148 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 148 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 148 G C 1.295 176.114 174.900 -0.135 0.000 1.154 148 G CA 0.944 46.004 45.100 -0.067 0.000 0.767 148 G HN 0.388 nan 8.290 nan 0.000 0.552 149 L N 0.766 121.804 121.223 -0.309 0.000 2.056 149 L HA 0.064 4.405 4.340 0.001 0.000 0.207 149 L C 2.242 178.606 176.870 -0.843 0.000 1.078 149 L CA 2.133 56.576 54.840 -0.661 0.000 0.749 149 L CB -0.581 41.009 42.059 -0.781 0.000 0.901 149 L HN 0.185 nan 8.230 nan 0.000 0.433 150 D N -0.688 119.410 120.400 -0.502 0.000 2.117 150 D HA -0.192 4.449 4.640 0.001 0.000 0.197 150 D C 2.230 178.520 176.300 -0.016 0.000 0.987 150 D CA 1.464 55.343 54.000 -0.202 0.000 0.829 150 D CB -0.039 40.714 40.800 -0.078 0.000 0.961 150 D HN 0.429 nan 8.370 nan 0.000 0.460 151 I N -0.568 119.986 120.570 -0.027 0.000 2.252 151 I HA -0.234 3.937 4.170 0.001 0.000 0.245 151 I C 2.039 178.222 176.117 0.110 0.000 1.102 151 I CA 0.699 62.026 61.300 0.045 0.000 1.385 151 I CB -0.324 37.694 38.000 0.030 0.000 1.064 151 I HN 0.098 nan 8.210 nan 0.000 0.414 152 Y N 0.960 121.257 120.300 -0.005 0.000 2.128 152 Y HA -0.302 4.249 4.550 0.001 0.000 0.284 152 Y C 2.345 178.431 175.900 0.309 0.000 1.154 152 Y CA 1.773 59.953 58.100 0.134 0.000 1.149 152 Y CB -0.172 38.227 38.460 -0.101 0.000 0.976 152 Y HN 0.100 nan 8.280 nan 0.000 0.505 153 W N 0.803 122.339 121.300 0.394 0.000 2.338 153 W HA -0.175 4.486 4.660 0.001 0.000 0.304 153 W C 2.746 179.361 176.519 0.161 0.000 1.212 153 W CA 1.676 59.193 57.345 0.286 0.000 1.264 153 W CB -1.196 28.382 29.460 0.196 0.000 1.142 153 W HN 0.149 nan 8.180 nan 0.000 0.512 154 R N 0.507 121.215 120.500 0.345 0.000 2.073 154 R HA -0.150 4.191 4.340 0.001 0.000 0.234 154 R C 1.503 177.852 176.300 0.081 0.000 1.134 154 R CA 2.085 58.293 56.100 0.180 0.000 0.952 154 R CB -0.491 29.886 30.300 0.128 0.000 0.850 154 R HN -0.067 nan 8.270 nan 0.000 0.433 155 D N -0.723 119.696 120.400 0.031 0.000 2.317 155 D HA -0.075 4.566 4.640 0.001 0.000 0.211 155 D C 0.916 177.018 176.300 -0.330 0.000 0.966 155 D CA 0.884 54.799 54.000 -0.142 0.000 0.876 155 D CB 0.082 40.768 40.800 -0.190 0.000 0.927 155 D HN 0.250 nan 8.370 nan 0.000 0.519 156 F N -0.047 119.798 119.950 -0.174 0.000 2.695 156 F HA 0.202 4.730 4.527 0.002 0.000 0.303 156 F C 0.729 176.519 175.800 -0.017 0.000 1.091 156 F CA -0.676 57.228 58.000 -0.161 0.000 1.300 156 F CB 0.289 39.081 39.000 -0.347 0.000 1.071 156 F HN -0.164 nan 8.300 nan 0.000 0.578 157 L N 3.495 124.806 121.223 0.147 0.000 2.559 157 L HA 0.048 4.388 4.340 0.001 0.000 0.282 157 L C -1.604 175.298 176.870 0.053 0.000 1.232 157 L CA -0.787 54.118 54.840 0.108 0.000 0.885 157 L CB 0.239 42.342 42.059 0.072 0.000 1.131 157 L HN -0.138 nan 8.230 nan 0.000 0.498 158 P HA 0.051 nan 4.420 nan 0.000 0.243 158 P C 0.473 177.833 177.300 0.101 0.000 1.672 158 P CA -0.055 63.084 63.100 0.065 0.000 1.000 158 P CB 0.251 31.974 31.700 0.038 0.000 1.562 159 E N 0.627 120.922 120.200 0.158 0.000 2.077 159 E HA -0.070 4.281 4.350 0.001 0.000 0.193 159 E C 0.100 176.788 176.600 0.147 0.000 0.989 159 E CA 0.888 57.392 56.400 0.173 0.000 0.800 159 E CB 0.075 29.933 29.700 0.263 0.000 0.746 159 E HN 0.297 nan 8.360 nan 0.000 0.452 160 I N 1.376 122.047 120.570 0.169 0.000 2.499 160 I HA 0.309 4.479 4.170 0.001 0.000 0.288 160 I C -0.693 175.393 176.117 -0.052 0.000 1.048 160 I CA -0.652 60.696 61.300 0.080 0.000 1.062 160 I CB 2.182 40.284 38.000 0.170 0.000 1.238 160 I HN -0.045 nan 8.210 nan 0.000 0.426 161 I N 7.832 128.329 120.570 -0.121 0.000 2.359 161 I HA 0.312 4.483 4.170 0.001 0.000 0.284 161 I C -2.011 173.903 176.117 -0.337 0.000 1.018 161 I CA -1.747 59.436 61.300 -0.195 0.000 1.173 161 I CB 1.388 39.343 38.000 -0.076 0.000 1.326 161 I HN 0.283 nan 8.210 nan 0.000 0.462 162 P HA 0.127 nan 4.420 nan 0.000 0.272 162 P C -0.128 176.953 177.300 -0.365 0.000 1.230 162 P CA -0.116 62.581 63.100 -0.673 0.000 0.788 162 P CB 0.739 31.616 31.700 -1.371 0.000 0.949 163 T N -2.386 112.018 114.554 -0.250 0.000 2.862 163 T HA 0.127 4.478 4.350 0.001 0.000 0.276 163 T C 1.312 175.936 174.700 -0.127 0.000 0.974 163 T CA -0.432 61.569 62.100 -0.165 0.000 0.966 163 T CB 0.840 69.652 68.868 -0.092 0.000 1.072 163 T HN 0.488 nan 8.240 nan 0.000 0.538 164 Q N -0.130 119.596 119.800 -0.123 0.000 2.096 164 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 164 Q C 2.183 178.245 176.000 0.102 0.000 0.982 164 Q CA 1.974 57.721 55.803 -0.092 0.000 0.850 164 Q CB -0.160 28.517 28.738 -0.102 0.000 0.901 164 Q HN 0.909 nan 8.270 nan 0.000 0.422 165 E N -0.141 120.112 120.200 0.089 0.000 2.051 165 E HA -0.227 4.124 4.350 0.001 0.000 0.192 165 E C 1.998 178.690 176.600 0.152 0.000 0.991 165 E CA 1.448 57.925 56.400 0.129 0.000 0.799 165 E CB -0.096 29.657 29.700 0.088 0.000 0.748 165 E HN 0.428 nan 8.360 nan 0.000 0.449 166 M N -0.337 119.333 119.600 0.116 0.000 2.117 166 M HA -0.157 4.323 4.480 0.001 0.000 0.262 166 M C 2.223 178.720 176.300 0.327 0.000 1.065 166 M CA 1.516 56.927 55.300 0.185 0.000 1.114 166 M CB -0.408 32.240 32.600 0.081 0.000 1.361 166 M HN 0.257 nan 8.290 nan 0.000 0.408 167 Y N 1.262 121.636 120.300 0.123 0.000 2.128 167 Y HA -0.239 4.312 4.550 0.001 0.000 0.284 167 Y C 1.872 177.920 175.900 0.247 0.000 1.154 167 Y CA 1.718 59.956 58.100 0.229 0.000 1.149 167 Y CB -0.213 38.301 38.460 0.090 0.000 0.976 167 Y HN 0.078 nan 8.280 nan 0.000 0.505 168 L N 0.239 121.682 121.223 0.366 0.000 2.093 168 L HA -0.238 4.103 4.340 0.001 0.000 0.208 168 L C 2.108 179.045 176.870 0.112 0.000 1.085 168 L CA 1.191 56.183 54.840 0.252 0.000 0.755 168 L CB -0.627 41.614 42.059 0.304 0.000 0.904 168 L HN 0.300 nan 8.230 nan 0.000 0.435 169 N N -0.261 118.514 118.700 0.125 0.000 2.188 169 N HA -0.183 4.557 4.740 0.001 0.000 0.184 169 N C 1.849 177.376 175.510 0.029 0.000 1.018 169 N CA 1.123 54.220 53.050 0.078 0.000 0.858 169 N CB -0.245 38.299 38.487 0.095 0.000 0.989 169 N HN 0.264 nan 8.380 nan 0.000 0.426 170 M N 1.066 120.692 119.600 0.044 0.000 2.080 170 M HA -0.099 4.382 4.480 0.001 0.000 0.260 170 M C 1.665 177.890 176.300 -0.125 0.000 1.068 170 M CA 1.288 56.543 55.300 -0.074 0.000 1.109 170 M CB -0.489 32.061 32.600 -0.083 0.000 1.342 170 M HN -0.125 nan 8.290 nan 0.000 0.405 171 V N 0.954 120.758 119.914 -0.183 0.000 2.392 171 V HA -0.316 3.804 4.120 0.001 0.000 0.249 171 V C 2.731 178.788 176.094 -0.060 0.000 1.059 171 V CA 1.526 63.735 62.300 -0.151 0.000 1.051 171 V CB -0.714 30.996 31.823 -0.188 0.000 0.658 171 V HN 0.490 nan 8.190 nan 0.000 0.455 172 M N -0.404 119.173 119.600 -0.038 0.000 2.159 172 M HA -0.139 4.342 4.480 0.001 0.000 0.263 172 M C 2.072 178.358 176.300 -0.024 0.000 1.063 172 M CA 1.578 56.864 55.300 -0.023 0.000 1.110 172 M CB -1.215 31.382 32.600 -0.005 0.000 1.374 172 M HN 0.482 nan 8.290 nan 0.000 0.411 173 N N 0.041 118.719 118.700 -0.036 0.000 2.092 173 N HA -0.131 4.610 4.740 0.001 0.000 0.189 173 N C 1.759 177.241 175.510 -0.046 0.000 1.040 173 N CA 1.053 54.077 53.050 -0.043 0.000 0.845 173 N CB -0.180 38.271 38.487 -0.061 0.000 1.017 173 N HN 0.357 nan 8.380 nan 0.000 0.426 174 K N 0.626 120.989 120.400 -0.061 0.000 1.965 174 K HA -0.076 4.245 4.320 0.001 0.000 0.214 174 K C 1.851 178.451 176.600 0.000 0.000 1.046 174 K CA 1.805 58.059 56.287 -0.055 0.000 0.944 174 K CB -0.118 32.342 32.500 -0.067 0.000 0.726 174 K HN 0.077 nan 8.250 nan 0.000 0.441 175 T N -0.370 114.208 114.554 0.039 0.000 2.942 175 T HA -0.013 4.338 4.350 0.001 0.000 0.265 175 T C 1.753 176.564 174.700 0.185 0.000 1.062 175 T CA 0.960 63.145 62.100 0.141 0.000 1.139 175 T CB -0.254 68.720 68.868 0.176 0.000 0.883 175 T HN 0.507 nan 8.240 nan 0.000 0.468 176 G N 1.220 110.065 108.800 0.074 0.000 2.432 176 G HA2 -0.035 3.926 3.960 0.001 0.000 0.219 176 G HA3 -0.035 3.926 3.960 0.001 0.000 0.219 176 G C 1.686 176.645 174.900 0.098 0.000 1.135 176 G CA 0.876 46.019 45.100 0.072 0.000 0.767 176 G HN 0.545 nan 8.290 nan 0.000 0.550 177 G N 1.198 110.024 108.800 0.043 0.000 2.514 177 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 177 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 177 G C 1.750 176.645 174.900 -0.010 0.000 1.198 177 G CA 0.916 46.014 45.100 -0.003 0.000 0.780 177 G HN 0.426 nan 8.290 nan 0.000 0.565 178 L N -1.022 120.193 121.223 -0.013 0.000 2.217 178 L HA 0.110 4.451 4.340 0.001 0.000 0.211 178 L C 2.698 179.494 176.870 -0.123 0.000 1.107 178 L CA 0.284 55.072 54.840 -0.087 0.000 0.783 178 L CB -0.327 41.657 42.059 -0.124 0.000 0.919 178 L HN 0.128 nan 8.230 nan 0.000 0.442 179 F N 0.380 120.287 119.950 -0.071 0.000 2.060 179 F HA -0.153 4.375 4.527 0.001 0.000 0.295 179 F C 2.806 178.580 175.800 -0.043 0.000 1.120 179 F CA 1.411 59.368 58.000 -0.071 0.000 1.205 179 F CB -0.341 38.602 39.000 -0.095 0.000 0.986 179 F HN -0.145 nan 8.300 nan 0.000 0.470 180 R N -0.179 120.416 120.500 0.158 0.000 2.105 180 R HA -0.187 4.154 4.340 0.001 0.000 0.239 180 R C 2.089 178.416 176.300 0.044 0.000 1.135 180 R CA 1.261 57.410 56.100 0.083 0.000 0.967 180 R CB -0.867 29.464 30.300 0.052 0.000 0.861 180 R HN 0.226 nan 8.270 nan 0.000 0.442 181 L N 1.066 122.296 121.223 0.012 0.000 1.989 181 L HA -0.180 4.161 4.340 0.001 0.000 0.211 181 L C 1.767 178.645 176.870 0.013 0.000 1.071 181 L CA 2.092 56.929 54.840 -0.006 0.000 0.749 181 L CB -1.261 40.764 42.059 -0.058 0.000 0.890 181 L HN 0.098 nan 8.230 nan 0.000 0.431 182 T N 0.273 114.824 114.554 -0.005 0.000 2.674 182 T HA -0.208 4.143 4.350 0.001 0.000 0.265 182 T C 1.915 176.633 174.700 0.030 0.000 1.039 182 T CA 1.748 63.848 62.100 -0.000 0.000 1.150 182 T CB -0.569 68.272 68.868 -0.044 0.000 0.864 182 T HN 0.333 nan 8.240 nan 0.000 0.427 183 L N 1.090 122.344 121.223 0.051 0.000 2.012 183 L HA -0.073 4.267 4.340 0.001 0.000 0.210 183 L C 2.562 179.467 176.870 0.059 0.000 1.073 183 L CA 1.757 56.640 54.840 0.073 0.000 0.748 183 L CB -0.383 41.741 42.059 0.108 0.000 0.891 183 L HN 0.086 nan 8.230 nan 0.000 0.431 184 R N -1.033 119.498 120.500 0.052 0.000 2.092 184 R HA -0.106 4.234 4.340 0.001 0.000 0.231 184 R C 2.270 178.595 176.300 0.041 0.000 1.119 184 R CA 1.506 57.633 56.100 0.045 0.000 0.970 184 R CB -0.420 29.904 30.300 0.040 0.000 0.864 184 R HN 0.395 nan 8.270 nan 0.000 0.440 185 L N 0.131 121.379 121.223 0.042 0.000 1.994 185 L HA -0.193 4.147 4.340 0.001 0.000 0.208 185 L C 2.542 179.432 176.870 0.035 0.000 1.071 185 L CA 1.465 56.329 54.840 0.040 0.000 0.745 185 L CB -0.332 41.756 42.059 0.048 0.000 0.892 185 L HN 0.246 nan 8.230 nan 0.000 0.431 186 M N -0.787 118.834 119.600 0.034 0.000 2.108 186 M HA -0.231 4.250 4.480 0.001 0.000 0.261 186 M C 2.082 178.399 176.300 0.028 0.000 1.066 186 M CA 1.712 57.030 55.300 0.030 0.000 1.107 186 M CB -0.428 32.192 32.600 0.032 0.000 1.356 186 M HN 0.222 nan 8.290 nan 0.000 0.406 187 E N 0.179 120.398 120.200 0.032 0.000 2.150 187 E HA -0.129 4.221 4.350 0.001 0.000 0.193 187 E C 2.017 178.632 176.600 0.025 0.000 0.985 187 E CA 1.125 57.541 56.400 0.027 0.000 0.814 187 E CB -0.048 29.672 29.700 0.033 0.000 0.752 187 E HN 0.512 nan 8.360 nan 0.000 0.466 188 A N 0.592 123.429 122.820 0.028 0.000 2.016 188 A HA -0.014 4.307 4.320 0.001 0.000 0.217 188 A C 1.989 179.589 177.584 0.026 0.000 1.162 188 A CA 0.523 52.577 52.037 0.027 0.000 0.662 188 A CB -0.154 18.863 19.000 0.028 0.000 0.812 188 A HN 0.116 nan 8.150 nan 0.000 0.450 189 L N -0.209 121.030 121.223 0.026 0.000 2.492 189 L HA 0.069 4.410 4.340 0.001 0.000 0.223 189 L C 1.247 178.128 176.870 0.020 0.000 1.132 189 L CA -0.029 54.826 54.840 0.025 0.000 0.850 189 L CB -0.059 42.015 42.059 0.026 0.000 0.966 189 L HN 0.285 nan 8.230 nan 0.000 0.454 190 S N 1.715 117.425 115.700 0.017 0.000 2.546 190 S HA 0.057 4.528 4.470 0.001 0.000 0.290 190 S C -1.244 173.362 174.600 0.011 0.000 1.262 190 S CA -1.009 57.198 58.200 0.012 0.000 1.083 190 S CB 0.483 63.688 63.200 0.009 0.000 0.859 190 S HN 0.109 nan 8.310 nan 0.000 0.495 191 P HA 0.198 nan 4.420 nan 0.000 0.256 191 P C -0.333 176.970 177.300 0.005 0.000 1.384 191 P CA -0.183 62.922 63.100 0.008 0.000 0.879 191 P CB 0.228 31.933 31.700 0.007 0.000 1.403 198 S N 0.295 116.082 115.700 0.145 0.000 2.560 198 S HA 0.166 4.637 4.470 0.001 0.000 0.284 198 S C 1.089 175.779 174.600 0.150 0.000 1.327 198 S CA -0.643 57.617 58.200 0.100 0.000 1.055 198 S CB -0.004 63.263 63.200 0.112 0.000 0.868 198 S HN 0.480 nan 8.310 nan 0.000 0.506 199 L N 5.256 126.545 121.223 0.110 0.000 2.629 199 L HA 0.119 4.459 4.340 0.001 0.000 0.230 199 L C 1.690 178.702 176.870 0.238 0.000 1.151 199 L CA -0.099 54.858 54.840 0.194 0.000 0.924 199 L CB -0.149 41.998 42.059 0.148 0.000 1.137 199 L HN 0.567 nan 8.230 nan 0.000 0.457 200 V N 1.079 121.093 119.914 0.167 0.000 2.343 200 V HA -0.158 3.962 4.120 0.001 0.000 0.247 200 V C -0.168 175.983 176.094 0.095 0.000 1.051 200 V CA 1.944 64.317 62.300 0.120 0.000 1.036 200 V CB -1.026 30.849 31.823 0.087 0.000 0.654 200 V HN 0.375 nan 8.190 nan 0.000 0.451 201 P HA -0.182 nan 4.420 nan 0.000 0.216 201 P C 1.719 179.005 177.300 -0.023 0.000 1.153 201 P CA 1.425 64.560 63.100 0.058 0.000 0.848 201 P CB -0.131 31.661 31.700 0.153 0.000 0.787 202 F N -0.113 119.827 119.950 -0.018 0.000 2.146 202 F HA -0.139 4.389 4.527 0.001 0.000 0.298 202 F C 1.906 177.667 175.800 -0.065 0.000 1.096 202 F CA 1.179 59.148 58.000 -0.052 0.000 1.275 202 F CB -0.865 38.181 39.000 0.076 0.000 1.008 202 F HN -0.249 nan 8.300 nan 0.000 0.480 203 I N 1.091 121.528 120.570 -0.222 0.000 2.394 203 I HA -0.246 3.924 4.170 0.001 0.000 0.251 203 I C 1.932 177.843 176.117 -0.343 0.000 1.136 203 I CA 1.418 62.551 61.300 -0.277 0.000 1.425 203 I CB -0.947 37.091 38.000 0.062 0.000 1.079 203 I HN 0.215 nan 8.210 nan 0.000 0.425 204 N N -0.374 118.189 118.700 -0.227 0.000 2.106 204 N HA -0.199 4.541 4.740 0.001 0.000 0.188 204 N C 1.773 177.097 175.510 -0.309 0.000 1.029 204 N CA 1.039 53.961 53.050 -0.215 0.000 0.848 204 N CB -0.186 38.229 38.487 -0.120 0.000 1.007 204 N HN 0.195 nan 8.380 nan 0.000 0.423 205 L N 1.012 122.022 121.223 -0.355 0.000 2.046 205 L HA -0.073 4.267 4.340 0.001 0.000 0.208 205 L C 1.929 178.541 176.870 -0.431 0.000 1.077 205 L CA 1.270 55.892 54.840 -0.362 0.000 0.747 205 L CB -0.662 41.158 42.059 -0.398 0.000 0.896 205 L HN 0.175 nan 8.230 nan 0.000 0.432 206 L N -0.197 120.645 121.223 -0.636 0.000 2.042 206 L HA -0.079 4.261 4.340 0.001 0.000 0.210 206 L C 2.379 178.834 176.870 -0.692 0.000 1.076 206 L CA 2.140 56.591 54.840 -0.649 0.000 0.749 206 L CB -1.455 40.136 42.059 -0.781 0.000 0.893 206 L HN 0.342 nan 8.230 nan 0.000 0.432 207 G N -0.586 107.655 108.800 -0.933 0.000 2.422 207 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 207 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 207 G C 1.638 176.371 174.900 -0.277 0.000 1.146 207 G CA 1.160 45.748 45.100 -0.854 0.000 0.769 207 G HN 0.472 nan 8.290 nan 0.000 0.547 208 I N 0.374 120.815 120.570 -0.215 0.000 2.202 208 I HA -0.121 4.050 4.170 0.001 0.000 0.242 208 I C 2.662 178.741 176.117 -0.063 0.000 1.091 208 I CA 0.775 62.030 61.300 -0.075 0.000 1.368 208 I CB -0.243 37.732 38.000 -0.041 0.000 1.058 208 I HN 0.131 nan 8.210 nan 0.000 0.410 209 I N -0.054 120.443 120.570 -0.122 0.000 2.163 209 I HA -0.370 3.801 4.170 0.001 0.000 0.243 209 I C 2.657 178.726 176.117 -0.080 0.000 1.085 209 I CA 1.778 63.010 61.300 -0.114 0.000 1.347 209 I CB -0.538 37.383 38.000 -0.132 0.000 1.044 209 I HN 0.217 nan 8.210 nan 0.000 0.408 210 Y N 1.472 121.681 120.300 -0.152 0.000 2.128 210 Y HA -0.370 4.180 4.550 0.001 0.000 0.284 210 Y C 2.674 178.575 175.900 0.002 0.000 1.154 210 Y CA 2.202 60.263 58.100 -0.065 0.000 1.149 210 Y CB -0.293 38.136 38.460 -0.051 0.000 0.976 210 Y HN 0.136 nan 8.280 nan 0.000 0.505 211 Q N 0.489 120.275 119.800 -0.023 0.000 2.083 211 Q HA -0.088 4.253 4.340 0.001 0.000 0.198 211 Q C 2.062 178.067 176.000 0.009 0.000 0.969 211 Q CA 2.125 57.922 55.803 -0.010 0.000 0.838 211 Q CB -0.452 28.362 28.738 0.127 0.000 0.900 211 Q HN 0.689 nan 8.270 nan 0.000 0.436 212 I N -0.262 120.304 120.570 -0.007 0.000 2.252 212 I HA -0.235 3.936 4.170 0.001 0.000 0.245 212 I C 2.541 178.611 176.117 -0.078 0.000 1.102 212 I CA 1.162 62.411 61.300 -0.086 0.000 1.385 212 I CB -0.294 37.484 38.000 -0.369 0.000 1.064 212 I HN 0.179 nan 8.210 nan 0.000 0.414 213 R N 0.933 121.361 120.500 -0.120 0.000 2.096 213 R HA -0.231 4.110 4.340 0.001 0.000 0.235 213 R C 1.980 178.247 176.300 -0.054 0.000 1.127 213 R CA 2.112 58.169 56.100 -0.071 0.000 0.968 213 R CB -0.238 29.989 30.300 -0.121 0.000 0.861 213 R HN 0.301 nan 8.270 nan 0.000 0.440 214 D N 0.407 120.690 120.400 -0.195 0.000 2.092 214 D HA -0.192 4.448 4.640 0.001 0.000 0.193 214 D C 1.250 177.534 176.300 -0.028 0.000 0.994 214 D CA 1.944 55.836 54.000 -0.179 0.000 0.828 214 D CB -0.196 40.430 40.800 -0.290 0.000 0.963 214 D HN 0.193 nan 8.370 nan 0.000 0.450 215 D N -1.114 119.306 120.400 0.033 0.000 2.123 215 D HA -0.192 4.449 4.640 0.001 0.000 0.196 215 D C 1.781 178.139 176.300 0.098 0.000 0.992 215 D CA 0.880 54.937 54.000 0.095 0.000 0.833 215 D CB -0.625 40.279 40.800 0.175 0.000 0.954 215 D HN 0.379 nan 8.370 nan 0.000 0.455 216 Y N 1.224 121.513 120.300 -0.019 0.000 2.114 216 Y HA -0.121 4.430 4.550 0.002 0.000 0.284 216 Y C 2.178 178.066 175.900 -0.020 0.000 1.143 216 Y CA 1.349 59.437 58.100 -0.020 0.000 1.135 216 Y CB -0.445 37.985 38.460 -0.051 0.000 0.980 216 Y HN -0.091 nan 8.280 nan 0.000 0.499 217 L N 0.506 121.715 121.223 -0.022 0.000 2.131 217 L HA -0.256 4.084 4.340 0.001 0.000 0.210 217 L C 2.499 179.313 176.870 -0.094 0.000 1.092 217 L CA 1.455 56.232 54.840 -0.105 0.000 0.759 217 L CB -0.766 41.287 42.059 -0.010 0.000 0.903 217 L HN 0.406 nan 8.230 nan 0.000 0.435 218 N N 0.739 119.412 118.700 -0.045 0.000 2.149 218 N HA -0.194 4.547 4.740 0.001 0.000 0.188 218 N C 1.835 177.332 175.510 -0.021 0.000 1.019 218 N CA 1.427 54.471 53.050 -0.010 0.000 0.857 218 N CB 0.106 38.596 38.487 0.005 0.000 0.997 218 N HN 0.358 nan 8.380 nan 0.000 0.426 219 L N 0.100 121.276 121.223 -0.079 0.000 2.168 219 L HA -0.015 4.325 4.340 0.001 0.000 0.203 219 L C 2.460 179.281 176.870 -0.081 0.000 1.078 219 L CA 0.532 55.334 54.840 -0.064 0.000 0.780 219 L CB -0.314 41.688 42.059 -0.094 0.000 0.939 219 L HN -0.002 nan 8.230 nan 0.000 0.451 220 K N 0.722 120.963 120.400 -0.266 0.000 2.026 220 K HA -0.167 4.153 4.320 0.001 0.000 0.208 220 K C 1.613 178.121 176.600 -0.153 0.000 1.048 220 K CA 1.540 57.642 56.287 -0.309 0.000 0.929 220 K CB -0.251 31.880 32.500 -0.616 0.000 0.713 220 K HN 0.127 nan 8.250 nan 0.000 0.439 221 D N -0.749 119.591 120.400 -0.100 0.000 2.218 221 D HA -0.149 4.491 4.640 0.001 0.000 0.204 221 D C 1.573 177.851 176.300 -0.037 0.000 0.976 221 D CA 0.770 54.738 54.000 -0.054 0.000 0.853 221 D CB -0.170 40.620 40.800 -0.016 0.000 0.939 221 D HN 0.216 nan 8.370 nan 0.000 0.481 222 F N 1.129 121.002 119.950 -0.129 0.000 2.187 222 F HA -0.041 4.486 4.527 -0.000 0.000 0.295 222 F C 2.273 177.997 175.800 -0.127 0.000 1.091 222 F CA 1.044 58.963 58.000 -0.134 0.000 1.308 222 F CB -0.103 38.837 39.000 -0.100 0.000 1.030 222 F HN -0.151 nan 8.300 nan 0.000 0.487 223 Q N -0.058 119.643 119.800 -0.166 0.000 2.167 223 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 223 Q C 1.695 177.556 176.000 -0.231 0.000 0.970 223 Q CA 1.334 57.006 55.803 -0.218 0.000 0.855 223 Q CB -0.106 28.570 28.738 -0.104 0.000 0.911 223 Q HN 0.477 nan 8.270 nan 0.000 0.438 224 M N -0.147 119.338 119.600 -0.192 0.000 2.568 224 M HA 0.138 4.619 4.480 0.001 0.000 0.226 224 M C -0.183 176.005 176.300 -0.185 0.000 1.148 224 M CA -0.089 55.118 55.300 -0.156 0.000 1.007 224 M CB 0.852 33.385 32.600 -0.111 0.000 1.651 224 M HN 0.001 nan 8.290 nan 0.000 0.488 230 F N 1.965 122.022 119.950 0.179 0.000 2.678 230 F HA 0.484 5.011 4.527 -0.000 0.000 0.305 230 F C 1.797 177.436 175.800 -0.268 0.000 1.090 230 F CA 0.382 58.443 58.000 0.102 0.000 1.272 230 F CB 0.841 39.860 39.000 0.031 0.000 1.060 230 F HN 1.115 nan 8.300 nan 0.000 0.576 231 A N 0.718 123.509 122.820 -0.048 0.000 2.739 231 A HA -0.263 4.057 4.320 0.001 0.000 0.296 231 A C 1.687 179.181 177.584 -0.150 0.000 1.488 231 A CA 0.686 52.594 52.037 -0.214 0.000 0.746 231 A CB -1.955 16.654 19.000 -0.652 0.000 1.047 231 A HN 0.344 nan 8.150 nan 0.000 0.477 232 E N -0.003 120.184 120.200 -0.022 0.000 2.209 232 E HA -0.185 4.165 4.350 0.001 0.000 0.196 232 E C 1.256 177.840 176.600 -0.027 0.000 0.993 232 E CA 1.421 57.810 56.400 -0.019 0.000 0.819 232 E CB -0.085 29.619 29.700 0.007 0.000 0.745 232 E HN 0.799 nan 8.360 nan 0.000 0.477 233 D N 0.110 120.498 120.400 -0.020 0.000 2.182 233 D HA -0.130 4.511 4.640 0.001 0.000 0.201 233 D C 1.965 178.253 176.300 -0.021 0.000 0.986 233 D CA 0.619 54.617 54.000 -0.003 0.000 0.847 233 D CB -0.149 40.659 40.800 0.013 0.000 0.942 233 D HN 0.288 nan 8.370 nan 0.000 0.467 234 I N 0.370 120.903 120.570 -0.060 0.000 2.286 234 I HA -0.203 3.968 4.170 0.001 0.000 0.245 234 I C 2.208 178.291 176.117 -0.056 0.000 1.104 234 I CA 0.970 62.228 61.300 -0.069 0.000 1.397 234 I CB -0.320 37.607 38.000 -0.122 0.000 1.072 234 I HN -0.058 nan 8.210 nan 0.000 0.417 235 T N -0.066 114.451 114.554 -0.063 0.000 2.788 235 T HA -0.243 4.108 4.350 0.001 0.000 0.268 235 T C 1.802 176.486 174.700 -0.027 0.000 1.044 235 T CA 1.514 63.587 62.100 -0.045 0.000 1.139 235 T CB -0.243 68.598 68.868 -0.044 0.000 0.867 235 T HN 0.423 nan 8.240 nan 0.000 0.454 236 E N 0.465 120.655 120.200 -0.018 0.000 2.208 236 E HA 0.001 4.351 4.350 0.001 0.000 0.193 236 E C 1.489 178.090 176.600 0.003 0.000 0.988 236 E CA 0.633 57.031 56.400 -0.004 0.000 0.828 236 E CB -0.229 29.476 29.700 0.009 0.000 0.763 236 E HN 0.537 nan 8.360 nan 0.000 0.478 237 G N 2.197 110.997 108.800 0.001 0.000 2.147 237 G HA2 -0.333 3.627 3.960 0.001 0.000 0.244 237 G HA3 -0.333 3.627 3.960 0.001 0.000 0.244 237 G C 0.074 174.996 174.900 0.037 0.000 1.005 237 G CA 0.611 45.715 45.100 0.007 0.000 0.713 237 G HN 0.441 nan 8.290 nan 0.000 0.515 238 K N 0.129 120.561 120.400 0.053 0.000 2.237 238 K HA 0.490 4.811 4.320 0.001 0.000 0.270 238 K C 0.563 177.235 176.600 0.121 0.000 1.015 238 K CA -0.960 55.389 56.287 0.103 0.000 0.949 238 K CB 0.478 33.043 32.500 0.109 0.000 0.976 238 K HN -0.024 nan 8.250 nan 0.000 0.472 239 L N 4.664 126.003 121.223 0.193 0.000 2.416 239 L HA 0.035 4.375 4.340 0.001 0.000 0.243 239 L C 0.496 177.510 176.870 0.239 0.000 1.373 239 L CA 0.450 55.397 54.840 0.179 0.000 1.227 239 L CB -1.485 40.709 42.059 0.224 0.000 1.428 239 L HN 0.825 nan 8.230 nan 0.000 0.425 240 S N -0.506 115.293 115.700 0.163 0.000 2.606 240 S HA 0.089 4.560 4.470 0.001 0.000 0.257 240 S C 1.216 175.817 174.600 0.003 0.000 1.327 240 S CA -0.348 57.973 58.200 0.201 0.000 0.984 240 S CB 0.580 63.860 63.200 0.134 0.000 0.941 240 S HN 0.367 nan 8.310 nan 0.000 0.576 241 F N 2.079 121.858 119.950 -0.285 0.000 2.134 241 F HA 0.124 4.652 4.527 0.001 0.000 0.299 241 F C -1.149 174.479 175.800 -0.288 0.000 1.097 241 F CA 1.068 58.689 58.000 -0.631 0.000 1.264 241 F CB -1.180 37.457 39.000 -0.604 0.000 1.001 241 F HN 0.455 nan 8.300 nan 0.000 0.479 242 P HA -0.121 nan 4.420 nan 0.000 0.220 242 P C 1.983 179.244 177.300 -0.064 0.000 1.152 242 P CA 1.094 64.209 63.100 0.025 0.000 0.812 242 P CB 0.028 31.792 31.700 0.107 0.000 0.792 243 I N -0.723 119.802 120.570 -0.074 0.000 2.179 243 I HA -0.155 4.016 4.170 0.001 0.000 0.242 243 I C 2.240 178.263 176.117 -0.156 0.000 1.088 243 I CA 1.425 62.673 61.300 -0.088 0.000 1.357 243 I CB -1.374 36.596 38.000 -0.050 0.000 1.051 243 I HN -0.148 nan 8.210 nan 0.000 0.409 244 V N 0.735 120.508 119.914 -0.235 0.000 2.332 244 V HA -0.315 3.806 4.120 0.001 0.000 0.248 244 V C 2.626 178.512 176.094 -0.347 0.000 1.055 244 V CA 2.072 64.187 62.300 -0.309 0.000 1.038 244 V CB -1.017 30.547 31.823 -0.430 0.000 0.651 244 V HN 0.509 nan 8.190 nan 0.000 0.450 245 H N 0.585 119.352 119.070 -0.506 0.000 2.293 245 H HA -0.152 4.405 4.556 0.001 0.000 0.300 245 H C 2.275 177.437 175.328 -0.277 0.000 1.082 245 H CA 2.026 57.771 56.048 -0.505 0.000 1.308 245 H CB 0.015 29.392 29.762 -0.642 0.000 1.375 245 H HN 0.384 nan 8.280 nan 0.000 0.495 246 A N 1.398 124.085 122.820 -0.222 0.000 1.908 246 A HA -0.110 4.210 4.320 0.001 0.000 0.218 246 A C 2.901 180.431 177.584 -0.089 0.000 1.181 246 A CA 1.341 53.286 52.037 -0.154 0.000 0.627 246 A CB -0.871 18.086 19.000 -0.070 0.000 0.818 246 A HN 0.434 nan 8.150 nan 0.000 0.445 247 L N -0.284 120.872 121.223 -0.111 0.000 2.017 247 L HA -0.197 4.143 4.340 0.001 0.000 0.208 247 L C 2.322 179.219 176.870 0.045 0.000 1.073 247 L CA 1.363 56.183 54.840 -0.033 0.000 0.745 247 L CB -0.619 41.378 42.059 -0.104 0.000 0.894 247 L HN 0.430 nan 8.230 nan 0.000 0.432 248 N N -0.348 118.290 118.700 -0.105 0.000 2.244 248 N HA -0.195 4.546 4.740 0.001 0.000 0.183 248 N C 1.791 177.214 175.510 -0.145 0.000 1.016 248 N CA 1.257 54.226 53.050 -0.136 0.000 0.866 248 N CB -0.204 38.163 38.487 -0.200 0.000 0.980 248 N HN 0.244 nan 8.380 nan 0.000 0.430 249 F N 2.440 122.171 119.950 -0.365 0.000 2.084 249 F HA -0.188 4.339 4.527 0.001 0.000 0.296 249 F C 2.676 178.371 175.800 -0.175 0.000 1.111 249 F CA 1.836 59.629 58.000 -0.344 0.000 1.224 249 F CB -0.606 38.090 39.000 -0.506 0.000 0.991 249 F HN 0.028 nan 8.300 nan 0.000 0.471 250 T N -1.564 113.069 114.554 0.130 0.000 2.821 250 T HA -0.222 4.129 4.350 0.001 0.000 0.267 250 T C 2.037 176.686 174.700 -0.085 0.000 1.046 250 T CA 1.507 63.652 62.100 0.074 0.000 1.139 250 T CB -0.612 68.378 68.868 0.204 0.000 0.871 250 T HN 0.377 nan 8.240 nan 0.000 0.454 251 K N 0.938 121.266 120.400 -0.120 0.000 2.002 251 K HA -0.132 4.189 4.320 0.001 0.000 0.209 251 K C 2.447 178.905 176.600 -0.236 0.000 1.048 251 K CA 1.806 57.919 56.287 -0.291 0.000 0.930 251 K CB -0.663 31.652 32.500 -0.307 0.000 0.714 251 K HN 0.301 nan 8.250 nan 0.000 0.438 252 T N 1.193 115.603 114.554 -0.239 0.000 2.720 252 T HA -0.075 4.276 4.350 0.001 0.000 0.268 252 T C 1.308 175.836 174.700 -0.287 0.000 1.037 252 T CA 1.260 63.209 62.100 -0.252 0.000 1.144 252 T CB -0.005 68.702 68.868 -0.269 0.000 0.864 252 T HN 0.243 nan 8.240 nan 0.000 0.444 253 K N 0.601 120.768 120.400 -0.388 0.000 2.476 253 K HA 0.198 4.519 4.320 0.001 0.000 0.196 253 K C 1.287 177.765 176.600 -0.203 0.000 1.025 253 K CA 0.230 56.310 56.287 -0.346 0.000 1.138 253 K CB 0.049 32.232 32.500 -0.528 0.000 0.860 253 K HN 0.433 nan 8.250 nan 0.000 0.515 254 G N 2.331 111.023 108.800 -0.180 0.000 2.296 254 G HA2 -0.319 3.641 3.960 0.001 0.000 0.282 254 G HA3 -0.319 3.641 3.960 0.001 0.000 0.282 254 G C -0.050 174.796 174.900 -0.091 0.000 1.014 254 G CA 0.284 45.306 45.100 -0.130 0.000 0.812 254 G HN 0.481 nan 8.290 nan 0.000 0.508 255 Q N 0.273 120.028 119.800 -0.076 0.000 3.027 255 Q HA 0.291 4.631 4.340 0.001 0.000 0.260 255 Q C 1.784 177.795 176.000 0.019 0.000 1.379 255 Q CA 0.262 56.058 55.803 -0.011 0.000 1.038 255 Q CB 0.058 28.817 28.738 0.034 0.000 1.578 255 Q HN 0.440 nan 8.270 nan 0.000 0.571 256 T N 0.483 115.034 114.554 -0.005 0.000 2.635 256 T HA -0.242 4.108 4.350 0.001 0.000 0.267 256 T C 1.583 176.324 174.700 0.068 0.000 1.040 256 T CA 1.729 63.838 62.100 0.015 0.000 1.156 256 T CB 0.029 68.891 68.868 -0.011 0.000 0.863 256 T HN 0.441 nan 8.240 nan 0.000 0.430 257 E N 0.904 121.133 120.200 0.047 0.000 2.268 257 E HA -0.091 4.260 4.350 0.001 0.000 0.195 257 E C 2.152 178.787 176.600 0.058 0.000 0.995 257 E CA 1.064 57.493 56.400 0.048 0.000 0.836 257 E CB -0.166 29.553 29.700 0.031 0.000 0.763 257 E HN 0.504 nan 8.360 nan 0.000 0.491 258 Q N -1.612 118.233 119.800 0.075 0.000 2.163 258 Q HA -0.031 4.310 4.340 0.001 0.000 0.198 258 Q C 1.801 177.845 176.000 0.074 0.000 0.954 258 Q CA 1.374 57.221 55.803 0.073 0.000 0.851 258 Q CB -0.286 28.507 28.738 0.092 0.000 0.928 258 Q HN 0.461 nan 8.270 nan 0.000 0.459 259 H N 0.851 119.925 119.070 0.006 0.000 2.290 259 H HA -0.099 4.458 4.556 0.001 0.000 0.298 259 H C 1.423 176.745 175.328 -0.011 0.000 1.087 259 H CA 2.013 58.056 56.048 -0.009 0.000 1.291 259 H CB 0.090 29.838 29.762 -0.023 0.000 1.369 259 H HN 0.173 nan 8.280 nan 0.000 0.492 260 N N 0.243 118.987 118.700 0.074 0.000 2.166 260 N HA -0.136 4.605 4.740 0.001 0.000 0.186 260 N C 1.898 177.391 175.510 -0.029 0.000 1.019 260 N CA 1.242 54.299 53.050 0.012 0.000 0.856 260 N CB -0.361 38.159 38.487 0.054 0.000 0.993 260 N HN 0.446 nan 8.380 nan 0.000 0.426 261 E N 1.046 121.240 120.200 -0.010 0.000 2.110 261 E HA -0.010 4.340 4.350 0.001 0.000 0.193 261 E C 1.920 178.497 176.600 -0.037 0.000 0.988 261 E CA 0.731 57.124 56.400 -0.012 0.000 0.804 261 E CB -0.309 29.396 29.700 0.009 0.000 0.745 261 E HN 0.366 nan 8.360 nan 0.000 0.458 262 I N -0.071 120.459 120.570 -0.067 0.000 2.179 262 I HA -0.271 3.899 4.170 0.001 0.000 0.242 262 I C 2.288 178.342 176.117 -0.105 0.000 1.088 262 I CA 0.815 62.063 61.300 -0.088 0.000 1.357 262 I CB -0.226 37.701 38.000 -0.121 0.000 1.051 262 I HN 0.136 nan 8.210 nan 0.000 0.409 263 L N 0.119 121.251 121.223 -0.152 0.000 2.012 263 L HA -0.237 4.103 4.340 0.001 0.000 0.210 263 L C 2.766 179.596 176.870 -0.067 0.000 1.073 263 L CA 1.527 56.293 54.840 -0.125 0.000 0.748 263 L CB -0.641 41.332 42.059 -0.144 0.000 0.891 263 L HN 0.193 nan 8.230 nan 0.000 0.431 264 R N -0.091 120.378 120.500 -0.051 0.000 2.096 264 R HA -0.135 4.206 4.340 0.001 0.000 0.235 264 R C 2.241 178.524 176.300 -0.029 0.000 1.127 264 R CA 1.301 57.383 56.100 -0.030 0.000 0.968 264 R CB -0.323 29.965 30.300 -0.019 0.000 0.861 264 R HN 0.376 nan 8.270 nan 0.000 0.440 265 I N 0.583 121.133 120.570 -0.032 0.000 2.286 265 I HA -0.248 3.922 4.170 0.001 0.000 0.245 265 I C 2.128 178.225 176.117 -0.034 0.000 1.104 265 I CA 1.081 62.363 61.300 -0.029 0.000 1.397 265 I CB -0.158 37.826 38.000 -0.027 0.000 1.072 265 I HN 0.119 nan 8.210 nan 0.000 0.417 266 L N 0.234 121.434 121.223 -0.039 0.000 2.046 266 L HA -0.217 4.124 4.340 0.001 0.000 0.208 266 L C 2.423 179.276 176.870 -0.028 0.000 1.077 266 L CA 1.335 56.154 54.840 -0.034 0.000 0.747 266 L CB -0.496 41.542 42.059 -0.035 0.000 0.896 266 L HN 0.261 nan 8.230 nan 0.000 0.432 267 L N -0.643 120.563 121.223 -0.030 0.000 2.362 267 L HA -0.174 4.167 4.340 0.001 0.000 0.219 267 L C 2.330 179.184 176.870 -0.027 0.000 1.134 267 L CA 0.621 55.444 54.840 -0.028 0.000 0.807 267 L CB -0.331 41.712 42.059 -0.027 0.000 0.927 267 L HN 0.303 nan 8.230 nan 0.000 0.447 268 L N -0.558 120.650 121.223 -0.025 0.000 2.275 268 L HA -0.074 4.267 4.340 0.001 0.000 0.215 268 L C 0.699 177.555 176.870 -0.023 0.000 1.119 268 L CA 0.105 54.932 54.840 -0.022 0.000 0.790 268 L CB -0.236 41.812 42.059 -0.019 0.000 0.919 268 L HN 0.292 nan 8.230 nan 0.000 0.443 269 R N 0.517 121.001 120.500 -0.026 0.000 3.264 269 R HA -0.158 4.183 4.340 0.001 0.000 0.251 269 R C 0.266 176.551 176.300 -0.025 0.000 0.971 269 R CA 0.731 56.815 56.100 -0.026 0.000 0.658 269 R CB -2.936 27.349 30.300 -0.025 0.000 1.095 269 R HN 0.239 nan 8.270 nan 0.000 0.443 270 T N -1.575 112.962 114.554 -0.028 0.000 2.909 270 T HA 0.361 4.711 4.350 0.001 0.000 0.286 270 T C 1.088 175.771 174.700 -0.028 0.000 1.002 270 T CA -0.028 62.057 62.100 -0.024 0.000 1.074 270 T CB 1.172 70.028 68.868 -0.020 0.000 0.984 270 T HN 0.253 nan 8.240 nan 0.000 0.495 271 S N 2.277 117.969 115.700 -0.013 0.000 2.524 271 S HA 0.123 4.593 4.470 0.001 0.000 0.215 271 S C 0.372 174.983 174.600 0.019 0.000 0.986 271 S CA -0.350 57.849 58.200 -0.001 0.000 0.911 271 S CB 0.048 63.254 63.200 0.009 0.000 0.805 271 S HN 0.797 nan 8.310 nan 0.000 0.501 272 D N 2.602 123.010 120.400 0.014 0.000 2.363 272 D HA 0.023 4.663 4.640 0.001 0.000 0.263 272 D C 1.092 177.421 176.300 0.049 0.000 1.258 272 D CA 0.182 54.202 54.000 0.034 0.000 0.907 272 D CB 0.684 41.499 40.800 0.026 0.000 1.107 272 D HN 0.142 nan 8.370 nan 0.000 0.495 273 K N 3.479 123.940 120.400 0.101 0.000 2.089 273 K HA -0.219 4.101 4.320 0.001 0.000 0.210 273 K C 0.710 177.426 176.600 0.195 0.000 1.048 273 K CA 1.530 57.941 56.287 0.205 0.000 0.926 273 K CB 0.225 32.865 32.500 0.233 0.000 0.714 273 K HN 0.382 nan 8.250 nan 0.000 0.448 274 D N 0.505 120.973 120.400 0.115 0.000 2.144 274 D HA -0.124 4.517 4.640 0.001 0.000 0.200 274 D C 1.938 178.284 176.300 0.077 0.000 0.978 274 D CA 1.093 55.147 54.000 0.090 0.000 0.833 274 D CB -0.084 40.751 40.800 0.058 0.000 0.961 274 D HN 0.346 nan 8.370 nan 0.000 0.470 275 I N 0.507 121.109 120.570 0.053 0.000 2.353 275 I HA -0.175 3.995 4.170 0.001 0.000 0.248 275 I C 2.155 178.286 176.117 0.023 0.000 1.119 275 I CA 0.819 62.138 61.300 0.031 0.000 1.417 275 I CB 0.024 38.031 38.000 0.012 0.000 1.078 275 I HN -0.119 nan 8.210 nan 0.000 0.421 276 K N 0.805 121.210 120.400 0.009 0.000 2.057 276 K HA -0.117 4.204 4.320 0.001 0.000 0.207 276 K C 2.064 178.702 176.600 0.063 0.000 1.049 276 K CA 1.263 57.516 56.287 -0.057 0.000 0.931 276 K CB -0.144 32.182 32.500 -0.290 0.000 0.714 276 K HN 0.237 nan 8.250 nan 0.000 0.440 277 L N 1.052 122.393 121.223 0.197 0.000 2.046 277 L HA -0.205 4.136 4.340 0.001 0.000 0.208 277 L C 2.556 179.494 176.870 0.114 0.000 1.077 277 L CA 1.269 56.240 54.840 0.218 0.000 0.747 277 L CB -0.362 41.807 42.059 0.184 0.000 0.896 277 L HN 0.176 nan 8.230 nan 0.000 0.432 278 K N 0.260 120.712 120.400 0.086 0.000 2.074 278 K HA -0.255 4.065 4.320 0.001 0.000 0.209 278 K C 2.134 178.766 176.600 0.053 0.000 1.048 278 K CA 1.577 57.906 56.287 0.069 0.000 0.926 278 K CB -0.107 32.424 32.500 0.051 0.000 0.713 278 K HN 0.095 nan 8.250 nan 0.000 0.444 279 L N 1.223 122.464 121.223 0.030 0.000 2.109 279 L HA -0.037 4.304 4.340 0.001 0.000 0.207 279 L C 1.876 178.748 176.870 0.005 0.000 1.086 279 L CA 1.389 56.234 54.840 0.008 0.000 0.760 279 L CB -0.253 41.795 42.059 -0.018 0.000 0.910 279 L HN 0.201 nan 8.230 nan 0.000 0.437 280 I N -0.094 120.487 120.570 0.019 0.000 2.286 280 I HA -0.327 3.843 4.170 0.001 0.000 0.248 280 I C 2.609 178.697 176.117 -0.049 0.000 1.115 280 I CA 1.673 62.971 61.300 -0.003 0.000 1.392 280 I CB -0.353 37.677 38.000 0.050 0.000 1.065 280 I HN 0.520 nan 8.210 nan 0.000 0.418 281 Q N 0.839 120.637 119.800 -0.003 0.000 2.291 281 Q HA -0.145 4.196 4.340 0.001 0.000 0.205 281 Q C 2.113 178.151 176.000 0.064 0.000 0.970 281 Q CA 1.425 57.227 55.803 -0.002 0.000 0.876 281 Q CB -0.299 28.568 28.738 0.216 0.000 0.935 281 Q HN 0.519 nan 8.270 nan 0.000 0.455 282 I N 0.178 120.781 120.570 0.055 0.000 2.353 282 I HA -0.206 3.964 4.170 0.001 0.000 0.248 282 I C 1.603 177.721 176.117 0.002 0.000 1.119 282 I CA 0.503 61.839 61.300 0.061 0.000 1.417 282 I CB 0.018 38.042 38.000 0.039 0.000 1.078 282 I HN 0.216 nan 8.210 nan 0.000 0.421 283 L N 0.304 121.503 121.223 -0.041 0.000 2.217 283 L HA -0.156 4.185 4.340 0.001 0.000 0.211 283 L C 2.293 179.092 176.870 -0.120 0.000 1.107 283 L CA 1.601 56.399 54.840 -0.069 0.000 0.783 283 L CB -0.667 41.359 42.059 -0.054 0.000 0.919 283 L HN 0.157 nan 8.230 nan 0.000 0.442 284 E N -0.927 119.149 120.200 -0.207 0.000 2.057 284 E HA -0.037 4.313 4.350 0.001 0.000 0.190 284 E C 2.070 178.488 176.600 -0.304 0.000 0.969 284 E CA 1.286 57.474 56.400 -0.354 0.000 0.812 284 E CB -0.191 29.121 29.700 -0.647 0.000 0.777 284 E HN 0.405 nan 8.360 nan 0.000 0.455 285 F N -0.034 119.909 119.950 -0.012 0.000 2.387 285 F HA 0.074 4.601 4.527 0.000 0.000 0.294 285 F C 2.101 177.897 175.800 -0.007 0.000 1.093 285 F CA 0.723 58.719 58.000 -0.006 0.000 1.420 285 F CB 0.199 39.201 39.000 0.004 0.000 1.086 285 F HN 0.094 nan 8.300 nan 0.000 0.531 286 D N -0.045 120.446 120.400 0.152 0.000 2.290 286 D HA -0.094 4.546 4.640 0.001 0.000 0.224 286 D C 2.089 178.375 176.300 -0.023 0.000 0.967 286 D CA 1.986 56.048 54.000 0.104 0.000 0.893 286 D CB -0.127 40.742 40.800 0.116 0.000 1.037 286 D HN 0.235 nan 8.370 nan 0.000 0.477 287 T N -2.697 111.739 114.554 -0.196 0.000 3.014 287 T HA 0.090 4.440 4.350 0.001 0.000 0.250 287 T C 0.966 175.339 174.700 -0.545 0.000 1.060 287 T CA 0.524 62.210 62.100 -0.689 0.000 1.040 287 T CB -0.327 68.265 68.868 -0.461 0.000 0.971 287 T HN 0.304 nan 8.240 nan 0.000 0.497 288 N N 0.358 118.918 118.700 -0.234 0.000 2.725 288 N HA -0.230 4.511 4.740 0.001 0.000 0.249 288 N C 0.563 176.006 175.510 -0.111 0.000 1.103 288 N CA 0.390 53.359 53.050 -0.135 0.000 0.707 288 N CB -1.029 37.403 38.487 -0.092 0.000 1.043 288 N HN 0.429 nan 8.380 nan 0.000 0.553 289 S N -0.080 115.563 115.700 -0.095 0.000 2.383 289 S HA -0.051 4.419 4.470 0.001 0.000 0.227 289 S C 1.891 176.495 174.600 0.008 0.000 1.026 289 S CA 0.804 58.959 58.200 -0.074 0.000 0.981 289 S CB 0.108 63.344 63.200 0.060 0.000 0.818 289 S HN 0.354 nan 8.310 nan 0.000 0.472 290 L N 0.980 122.228 121.223 0.041 0.000 2.027 290 L HA -0.089 4.252 4.340 0.001 0.000 0.206 290 L C 2.824 179.816 176.870 0.203 0.000 1.074 290 L CA 1.250 56.189 54.840 0.165 0.000 0.745 290 L CB -0.759 41.338 42.059 0.063 0.000 0.898 290 L HN 0.315 nan 8.230 nan 0.000 0.433 291 A N -0.617 122.251 122.820 0.079 0.000 1.898 291 A HA -0.283 4.038 4.320 0.001 0.000 0.216 291 A C 2.213 179.805 177.584 0.013 0.000 1.181 291 A CA 1.411 53.473 52.037 0.041 0.000 0.620 291 A CB -0.929 18.079 19.000 0.014 0.000 0.819 291 A HN 0.481 nan 8.150 nan 0.000 0.442 292 Y N 1.364 121.582 120.300 -0.138 0.000 2.256 292 Y HA -0.205 4.346 4.550 0.001 0.000 0.288 292 Y C 2.485 178.349 175.900 -0.060 0.000 1.155 292 Y CA 2.287 60.276 58.100 -0.184 0.000 1.203 292 Y CB -0.464 37.641 38.460 -0.591 0.000 0.980 292 Y HN 0.311 nan 8.280 nan 0.000 0.530 293 T N 0.208 114.828 114.554 0.111 0.000 2.896 293 T HA -0.127 4.224 4.350 0.001 0.000 0.263 293 T C 1.846 176.376 174.700 -0.284 0.000 1.050 293 T CA 1.353 63.488 62.100 0.058 0.000 1.140 293 T CB -0.182 68.827 68.868 0.235 0.000 0.877 293 T HN 0.278 nan 8.240 nan 0.000 0.457 294 K N 1.493 121.664 120.400 -0.382 0.000 2.057 294 K HA -0.138 4.183 4.320 0.001 0.000 0.207 294 K C 2.314 178.724 176.600 -0.317 0.000 1.049 294 K CA 1.240 57.198 56.287 -0.548 0.000 0.931 294 K CB -0.198 32.111 32.500 -0.319 0.000 0.714 294 K HN 0.263 nan 8.250 nan 0.000 0.440 295 N N -0.060 118.504 118.700 -0.228 0.000 2.142 295 N HA -0.182 4.559 4.740 0.001 0.000 0.186 295 N C 1.908 177.279 175.510 -0.231 0.000 1.023 295 N CA 1.040 53.966 53.050 -0.208 0.000 0.852 295 N CB -0.153 38.219 38.487 -0.191 0.000 0.998 295 N HN 0.168 nan 8.380 nan 0.000 0.424 296 F N 1.850 121.553 119.950 -0.412 0.000 2.095 296 F HA -0.080 4.448 4.527 0.001 0.000 0.298 296 F C 2.304 177.904 175.800 -0.333 0.000 1.104 296 F CA 1.213 58.984 58.000 -0.382 0.000 1.232 296 F CB -0.176 38.580 39.000 -0.407 0.000 0.987 296 F HN 0.007 nan 8.300 nan 0.000 0.475 297 I N 0.142 120.603 120.570 -0.182 0.000 2.179 297 I HA -0.370 3.800 4.170 0.001 0.000 0.242 297 I C 1.974 177.955 176.117 -0.226 0.000 1.088 297 I CA 1.951 63.115 61.300 -0.227 0.000 1.357 297 I CB -0.734 37.090 38.000 -0.293 0.000 1.051 297 I HN 0.216 nan 8.210 nan 0.000 0.409 298 N N 0.136 118.703 118.700 -0.221 0.000 2.120 298 N HA -0.227 4.514 4.740 0.001 0.000 0.188 298 N C 1.880 177.284 175.510 -0.178 0.000 1.024 298 N CA 1.011 53.956 53.050 -0.175 0.000 0.852 298 N CB -0.062 38.331 38.487 -0.155 0.000 1.003 298 N HN 0.422 nan 8.380 nan 0.000 0.424 299 Q N 0.565 120.223 119.800 -0.237 0.000 2.084 299 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 299 Q C 2.131 177.987 176.000 -0.241 0.000 0.978 299 Q CA 0.951 56.606 55.803 -0.246 0.000 0.844 299 Q CB -0.064 28.468 28.738 -0.344 0.000 0.898 299 Q HN 0.432 nan 8.270 nan 0.000 0.426 300 L N -0.216 120.828 121.223 -0.298 0.000 2.046 300 L HA -0.173 4.167 4.340 0.001 0.000 0.208 300 L C 2.335 179.121 176.870 -0.140 0.000 1.077 300 L CA 0.732 55.431 54.840 -0.236 0.000 0.747 300 L CB -0.490 41.425 42.059 -0.240 0.000 0.896 300 L HN 0.082 nan 8.230 nan 0.000 0.432 301 V N 0.112 119.950 119.914 -0.126 0.000 2.407 301 V HA -0.241 3.880 4.120 0.001 0.000 0.248 301 V C 2.210 178.285 176.094 -0.032 0.000 1.055 301 V CA 1.641 63.900 62.300 -0.068 0.000 1.049 301 V CB -0.713 31.067 31.823 -0.071 0.000 0.662 301 V HN 0.490 nan 8.190 nan 0.000 0.455 302 N N 0.061 118.728 118.700 -0.055 0.000 2.166 302 N HA -0.126 4.615 4.740 0.001 0.000 0.186 302 N C 1.797 177.311 175.510 0.007 0.000 1.019 302 N CA 1.431 54.464 53.050 -0.028 0.000 0.856 302 N CB -0.394 38.064 38.487 -0.050 0.000 0.993 302 N HN 0.424 nan 8.380 nan 0.000 0.426 303 M N 0.172 119.775 119.600 0.004 0.000 2.255 303 M HA -0.150 4.331 4.480 0.001 0.000 0.259 303 M C 1.703 178.106 176.300 0.173 0.000 1.071 303 M CA 1.317 56.668 55.300 0.084 0.000 1.074 303 M CB -0.210 32.426 32.600 0.061 0.000 1.384 303 M HN 0.129 nan 8.290 nan 0.000 0.415 304 I N -0.835 119.813 120.570 0.131 0.000 2.429 304 I HA -0.183 3.988 4.170 0.001 0.000 0.247 304 I C 2.171 178.358 176.117 0.116 0.000 1.099 304 I CA 0.845 62.255 61.300 0.183 0.000 1.422 304 I CB -0.247 37.870 38.000 0.196 0.000 1.112 304 I HN 0.149 nan 8.210 nan 0.000 0.430 305 K N 0.921 121.364 120.400 0.072 0.000 2.152 305 K HA -0.101 4.220 4.320 0.001 0.000 0.206 305 K C 0.759 177.379 176.600 0.034 0.000 1.048 305 K CA 1.081 57.396 56.287 0.048 0.000 0.933 305 K CB -0.049 32.468 32.500 0.028 0.000 0.721 305 K HN 0.249 nan 8.250 nan 0.000 0.447 306 N N 1.498 120.217 118.700 0.032 0.000 2.376 306 N HA -0.032 4.709 4.740 0.001 0.000 0.249 306 N C -0.841 174.676 175.510 0.010 0.000 1.140 306 N CA 0.243 53.302 53.050 0.015 0.000 0.870 306 N CB 0.556 39.045 38.487 0.005 0.000 1.124 306 N HN 0.110 nan 8.380 nan 0.000 0.505 307 D N 0.345 120.759 120.400 0.023 0.000 2.564 307 D HA 0.177 4.817 4.640 0.001 0.000 0.226 307 D C 0.766 177.049 176.300 -0.028 0.000 1.149 307 D CA -0.259 53.736 54.000 -0.009 0.000 0.994 307 D CB -0.011 40.817 40.800 0.047 0.000 1.029 307 D HN -0.046 nan 8.370 nan 0.000 0.517 308 N N 1.689 120.366 118.700 -0.037 0.000 2.250 308 N HA -0.101 4.639 4.740 0.001 0.000 0.181 308 N C 0.872 176.356 175.510 -0.044 0.000 1.017 308 N CA 0.676 53.707 53.050 -0.032 0.000 0.866 308 N CB 0.165 38.636 38.487 -0.027 0.000 0.985 308 N HN 0.608 nan 8.380 nan 0.000 0.429 309 E N 0.986 121.145 120.200 -0.070 0.000 2.482 309 E HA 0.022 4.372 4.350 0.001 0.000 0.196 309 E C -0.341 176.205 176.600 -0.090 0.000 1.047 309 E CA -0.017 56.336 56.400 -0.079 0.000 0.869 309 E CB -0.249 29.390 29.700 -0.102 0.000 0.836 309 E HN 0.193 nan 8.360 nan 0.000 0.520 310 N N 1.467 120.114 118.700 -0.088 0.000 2.726 310 N HA -0.186 4.555 4.740 0.001 0.000 0.253 310 N C 0.533 175.942 175.510 -0.168 0.000 1.059 310 N CA 0.752 53.762 53.050 -0.067 0.000 0.701 310 N CB -0.753 37.736 38.487 0.004 0.000 0.899 310 N HN 0.340 nan 8.380 nan 0.000 0.548 311 K N -0.597 119.618 120.400 -0.308 0.000 2.116 311 K HA -0.035 4.286 4.320 0.001 0.000 0.203 311 K C 1.251 177.599 176.600 -0.420 0.000 1.052 311 K CA 0.971 56.952 56.287 -0.511 0.000 0.952 311 K CB 0.151 32.221 32.500 -0.716 0.000 0.729 311 K HN 0.451 nan 8.250 nan 0.000 0.446 312 Y N 0.225 120.527 120.300 0.002 0.000 2.422 312 Y HA 0.166 4.717 4.550 0.001 0.000 0.291 312 Y C 0.955 176.936 175.900 0.135 0.000 1.144 312 Y CA -0.839 57.341 58.100 0.132 0.000 1.208 312 Y CB 0.358 38.929 38.460 0.186 0.000 1.195 312 Y HN -0.162 nan 8.280 nan 0.000 0.535 313 L N 2.660 123.973 121.223 0.149 0.000 2.476 313 L HA 0.110 4.451 4.340 0.001 0.000 0.264 313 L C -1.912 174.989 176.870 0.051 0.000 1.224 313 L CA -1.930 52.857 54.840 -0.089 0.000 0.821 313 L CB 0.058 42.069 42.059 -0.081 0.000 1.101 313 L HN -0.072 nan 8.230 nan 0.000 0.488 333 I N 1.305 121.959 120.570 0.140 0.000 2.315 333 I HA -0.221 3.950 4.170 0.001 0.000 0.248 333 I C 1.852 178.007 176.117 0.063 0.000 1.117 333 I CA 1.827 63.173 61.300 0.077 0.000 1.404 333 I CB -0.160 37.961 38.000 0.201 0.000 1.071 333 I HN 0.288 nan 8.210 nan 0.000 0.419 334 I N 0.586 121.212 120.570 0.094 0.000 2.756 334 I HA -0.242 3.928 4.170 0.001 0.000 0.262 334 I C 1.519 177.625 176.117 -0.019 0.000 1.225 334 I CA 1.028 62.362 61.300 0.056 0.000 1.472 334 I CB -0.337 37.713 38.000 0.083 0.000 1.094 334 I HN 0.252 nan 8.210 nan 0.000 0.454 335 D N -0.671 119.691 120.400 -0.063 0.000 2.271 335 D HA -0.022 4.618 4.640 0.001 0.000 0.206 335 D C 1.325 177.383 176.300 -0.405 0.000 0.967 335 D CA 0.996 54.873 54.000 -0.204 0.000 0.867 335 D CB 0.026 40.703 40.800 -0.205 0.000 0.960 335 D HN 0.438 nan 8.370 nan 0.000 0.509 336 H N 0.380 119.312 119.070 -0.230 0.000 2.469 336 H HA 0.129 4.685 4.556 0.001 0.000 0.286 336 H C 1.469 176.641 175.328 -0.259 0.000 1.106 336 H CA -0.239 55.618 56.048 -0.318 0.000 1.055 336 H CB 0.892 30.345 29.762 -0.516 0.000 1.618 336 H HN 0.002 nan 8.280 nan 0.000 0.559 337 L N 0.826 122.031 121.223 -0.030 0.000 2.191 337 L HA -0.043 4.298 4.340 0.001 0.000 0.212 337 L C 0.910 177.908 176.870 0.213 0.000 1.103 337 L CA 0.827 55.732 54.840 0.109 0.000 0.769 337 L CB -0.145 41.997 42.059 0.139 0.000 0.908 337 L HN 0.001 nan 8.230 nan 0.000 0.438 338 S N 0.000 115.734 115.700 0.056 0.000 2.498 338 S HA 0.000 4.471 4.470 0.001 0.000 0.327 338 S CA 0.000 58.225 58.200 0.041 0.000 1.107 338 S CB 0.000 63.169 63.200 -0.053 0.000 0.593 338 S HN 0.000 nan 8.310 nan 0.000 0.517