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 3mx4_1_C DATA FIRST_RESID 4 DATA SEQUENCE KKFDRSEHVY RNDSFLELIK DAVRFFSGTP VHSLPPPERF QGAGVYALYY DATA SEQUENCE TGHYSLYDEY SRINRKAYNL PIYVGKAVPA GWRQSRISDH ETRAGSELSN DATA SEQUENCE RIREHGRNIA KTSNLDLCDF SCRFVIFEAT GSDMISTVQA ALIKIYKPLW DATA SEQUENCE NTVVDGFGNH TPGAGRFAQA KSDWDVIHPG REWAEKCTGV HSEPYFIEER DATA SEQUENCE IKQYFSKS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.635 176.600 0.058 0.000 0.988 4 K CA 0.000 56.306 56.287 0.032 0.000 0.838 4 K CB 0.000 32.508 32.500 0.013 0.000 1.064 5 K N 0.083 120.531 120.400 0.080 0.000 1.969 5 K HA 0.213 4.533 4.320 0.001 0.000 0.220 5 K C 0.438 177.168 176.600 0.217 0.000 1.040 5 K CA 1.178 57.543 56.287 0.129 0.000 0.981 5 K CB 0.022 32.594 32.500 0.121 0.000 0.746 5 K HN 0.537 nan 8.250 nan 0.000 0.444 6 F N 1.898 121.874 119.950 0.043 0.000 2.810 6 F HA 0.230 4.757 4.527 0.001 0.000 0.373 6 F C -1.670 174.170 175.800 0.067 0.000 1.174 6 F CA -1.226 56.809 58.000 0.058 0.000 1.141 6 F CB 1.434 40.446 39.000 0.021 0.000 1.420 6 F HN 0.102 nan 8.300 nan 0.000 0.518 7 D N 4.927 125.151 120.400 -0.293 0.000 2.467 7 D HA 0.149 4.789 4.640 0.001 0.000 0.220 7 D C 1.406 177.477 176.300 -0.382 0.000 1.103 7 D CA -0.346 53.506 54.000 -0.247 0.000 0.886 7 D CB 0.919 41.652 40.800 -0.111 0.000 1.025 7 D HN 0.754 nan 8.370 nan 0.000 0.514 8 R N 1.722 121.930 120.500 -0.487 0.000 2.139 8 R HA -0.158 4.183 4.340 0.001 0.000 0.243 8 R C 1.325 177.592 176.300 -0.055 0.000 1.145 8 R CA 1.744 57.646 56.100 -0.331 0.000 0.976 8 R CB -0.442 29.805 30.300 -0.089 0.000 0.866 8 R HN 0.132 nan 8.270 nan 0.000 0.449 9 S N 1.007 116.671 115.700 -0.060 0.000 2.383 9 S HA -0.168 4.302 4.470 0.001 0.000 0.229 9 S C 1.542 176.116 174.600 -0.043 0.000 1.030 9 S CA 1.695 59.877 58.200 -0.032 0.000 1.002 9 S CB -0.244 62.934 63.200 -0.036 0.000 0.829 9 S HN 0.517 nan 8.310 nan 0.000 0.467 10 E N -0.031 120.109 120.200 -0.099 0.000 2.472 10 E HA -0.075 4.275 4.350 0.001 0.000 0.200 10 E C 1.261 177.667 176.600 -0.324 0.000 1.046 10 E CA 0.549 56.823 56.400 -0.211 0.000 0.871 10 E CB 0.023 29.541 29.700 -0.304 0.000 0.806 10 E HN 0.658 nan 8.360 nan 0.000 0.533 11 H N -1.548 117.467 119.070 -0.090 0.000 2.740 11 H HA 0.157 4.713 4.556 0.001 0.000 0.265 11 H C 0.216 175.547 175.328 0.004 0.000 0.978 11 H CA -0.066 55.953 56.048 -0.048 0.000 1.198 11 H CB 0.835 30.558 29.762 -0.065 0.000 1.467 11 H HN -0.065 nan 8.280 nan 0.000 0.511 12 V N 1.968 121.946 119.914 0.108 0.000 2.555 12 V HA -0.020 4.100 4.120 0.001 0.000 0.286 12 V C -0.589 175.589 176.094 0.140 0.000 1.044 12 V CA 0.053 62.414 62.300 0.101 0.000 1.026 12 V CB 0.658 32.513 31.823 0.052 0.000 0.981 12 V HN 0.255 nan 8.190 nan 0.000 0.480 13 Y N 5.671 125.972 120.300 0.002 0.000 2.326 13 Y HA 0.521 5.072 4.550 0.001 0.000 0.331 13 Y C 0.271 176.170 175.900 -0.002 0.000 0.962 13 Y CA -0.839 57.256 58.100 -0.008 0.000 1.167 13 Y CB 0.805 39.255 38.460 -0.016 0.000 1.148 13 Y HN 0.493 nan 8.280 nan 0.000 0.463 14 R N 5.261 125.571 120.500 -0.317 0.000 2.265 14 R HA 0.327 4.667 4.340 0.001 0.000 0.319 14 R C -1.034 175.018 176.300 -0.412 0.000 1.006 14 R CA -0.447 55.504 56.100 -0.248 0.000 0.880 14 R CB 1.326 31.530 30.300 -0.159 0.000 1.077 14 R HN 0.801 nan 8.270 nan 0.000 0.454 15 N N 1.687 120.262 118.700 -0.208 0.000 2.367 15 N HA 0.092 4.832 4.740 0.001 0.000 0.278 15 N C -1.120 174.389 175.510 -0.002 0.000 1.117 15 N CA -0.316 52.652 53.050 -0.137 0.000 0.867 15 N CB 1.932 40.369 38.487 -0.084 0.000 1.649 15 N HN 0.413 nan 8.380 nan 0.000 0.479 16 D N 0.020 120.431 120.400 0.018 0.000 2.514 16 D HA 0.041 4.682 4.640 0.001 0.000 0.225 16 D C 1.406 177.748 176.300 0.068 0.000 1.159 16 D CA 0.153 54.179 54.000 0.043 0.000 0.823 16 D CB 0.090 40.899 40.800 0.015 0.000 1.097 16 D HN 0.445 nan 8.370 nan 0.000 0.519 17 S N -0.306 115.446 115.700 0.086 0.000 2.446 17 S HA -0.035 4.435 4.470 0.001 0.000 0.225 17 S C 1.763 176.434 174.600 0.119 0.000 1.016 17 S CA -0.174 58.077 58.200 0.085 0.000 0.943 17 S CB -0.821 62.427 63.200 0.079 0.000 0.786 17 S HN 0.202 nan 8.310 nan 0.000 0.508 18 F N 1.897 121.875 119.950 0.045 0.000 2.216 18 F HA 0.098 4.625 4.527 0.000 0.000 0.300 18 F C 2.026 177.855 175.800 0.048 0.000 1.085 18 F CA 0.986 59.020 58.000 0.056 0.000 1.326 18 F CB -0.100 38.943 39.000 0.073 0.000 1.027 18 F HN 0.197 nan 8.300 nan 0.000 0.497 19 L N 0.031 121.312 121.223 0.097 0.000 2.083 19 L HA -0.181 4.159 4.340 0.001 0.000 0.209 19 L C 2.233 179.068 176.870 -0.060 0.000 1.083 19 L CA 1.482 56.333 54.840 0.019 0.000 0.752 19 L CB -0.489 41.607 42.059 0.061 0.000 0.899 19 L HN 0.116 nan 8.230 nan 0.000 0.433 20 E N -0.203 119.972 120.200 -0.042 0.000 2.106 20 E HA -0.209 4.142 4.350 0.001 0.000 0.192 20 E C 2.169 178.715 176.600 -0.091 0.000 0.984 20 E CA 0.588 56.962 56.400 -0.043 0.000 0.806 20 E CB -0.257 29.434 29.700 -0.016 0.000 0.750 20 E HN 0.316 nan 8.360 nan 0.000 0.458 21 L N 0.873 121.991 121.223 -0.175 0.000 2.012 21 L HA -0.127 4.214 4.340 0.001 0.000 0.210 21 L C 2.300 179.032 176.870 -0.229 0.000 1.073 21 L CA 1.386 56.080 54.840 -0.242 0.000 0.748 21 L CB -0.907 40.878 42.059 -0.457 0.000 0.891 21 L HN 0.109 nan 8.230 nan 0.000 0.431 22 I N -0.665 119.729 120.570 -0.294 0.000 2.394 22 I HA -0.294 3.876 4.170 0.001 0.000 0.251 22 I C 2.414 178.501 176.117 -0.050 0.000 1.136 22 I CA 0.904 62.107 61.300 -0.162 0.000 1.425 22 I CB -0.123 37.792 38.000 -0.143 0.000 1.079 22 I HN 0.224 nan 8.210 nan 0.000 0.425 23 K N 0.186 120.558 120.400 -0.046 0.000 2.097 23 K HA -0.224 4.096 4.320 0.001 0.000 0.205 23 K C 1.712 178.326 176.600 0.023 0.000 1.050 23 K CA 1.704 57.988 56.287 -0.005 0.000 0.938 23 K CB -0.175 32.321 32.500 -0.007 0.000 0.718 23 K HN 0.209 nan 8.250 nan 0.000 0.442 24 D N 0.512 120.915 120.400 0.005 0.000 2.117 24 D HA -0.125 4.515 4.640 0.001 0.000 0.197 24 D C 1.697 178.048 176.300 0.084 0.000 0.987 24 D CA 1.361 55.379 54.000 0.030 0.000 0.829 24 D CB 0.072 40.864 40.800 -0.014 0.000 0.961 24 D HN 0.189 nan 8.370 nan 0.000 0.460 25 A N -0.280 122.580 122.820 0.068 0.000 1.930 25 A HA -0.070 4.251 4.320 0.001 0.000 0.217 25 A C 2.466 180.197 177.584 0.245 0.000 1.175 25 A CA 1.273 53.398 52.037 0.146 0.000 0.627 25 A CB -0.705 18.385 19.000 0.150 0.000 0.815 25 A HN 0.217 nan 8.150 nan 0.000 0.443 26 V N -0.419 119.595 119.914 0.167 0.000 2.427 26 V HA -0.193 3.927 4.120 0.001 0.000 0.248 26 V C 2.623 178.863 176.094 0.244 0.000 1.051 26 V CA 2.246 64.653 62.300 0.178 0.000 1.048 26 V CB -0.662 31.213 31.823 0.086 0.000 0.666 26 V HN 0.621 nan 8.190 nan 0.000 0.456 27 R N -0.972 119.644 120.500 0.194 0.000 2.062 27 R HA -0.098 4.242 4.340 0.001 0.000 0.226 27 R C 2.239 178.652 176.300 0.188 0.000 1.125 27 R CA 1.544 57.746 56.100 0.169 0.000 0.966 27 R CB -0.407 29.963 30.300 0.115 0.000 0.861 27 R HN 0.441 nan 8.270 nan 0.000 0.433 28 F N 0.774 120.764 119.950 0.066 0.000 2.027 28 F HA -0.326 4.202 4.527 0.000 0.000 0.297 28 F C 1.859 177.695 175.800 0.059 0.000 1.129 28 F CA 2.042 60.060 58.000 0.030 0.000 1.195 28 F CB -0.836 38.159 39.000 -0.008 0.000 0.960 28 F HN 0.070 nan 8.300 nan 0.000 0.485 29 F N 1.074 121.047 119.950 0.038 0.000 2.063 29 F HA -0.397 4.130 4.527 0.001 0.000 0.297 29 F C 2.585 178.306 175.800 -0.132 0.000 1.099 29 F CA 2.500 60.460 58.000 -0.067 0.000 1.220 29 F CB -1.009 38.056 39.000 0.109 0.000 0.972 29 F HN 0.041 nan 8.300 nan 0.000 0.487 30 S N -0.181 115.660 115.700 0.235 0.000 2.374 30 S HA -0.194 4.276 4.470 0.001 0.000 0.227 30 S C 2.057 176.591 174.600 -0.110 0.000 1.037 30 S CA 1.267 59.544 58.200 0.128 0.000 1.024 30 S CB -1.186 62.138 63.200 0.206 0.000 0.861 30 S HN 0.641 nan 8.310 nan 0.000 0.456 31 G N 1.586 110.266 108.800 -0.200 0.000 2.848 31 G HA2 0.096 4.057 3.960 0.001 0.000 0.208 31 G HA3 0.096 4.057 3.960 0.001 0.000 0.208 31 G C 0.571 175.226 174.900 -0.409 0.000 1.152 31 G CA 0.518 45.462 45.100 -0.260 0.000 0.789 31 G HN 0.586 nan 8.290 nan 0.000 0.531 32 T N -0.587 113.619 114.554 -0.580 0.000 2.899 32 T HA 0.449 4.799 4.350 0.001 0.000 0.295 32 T C -2.695 171.713 174.700 -0.488 0.000 1.033 32 T CA -1.626 60.092 62.100 -0.637 0.000 1.084 32 T CB 1.656 70.028 68.868 -0.827 0.000 0.979 32 T HN -0.155 nan 8.240 nan 0.000 0.532 33 P HA 0.257 nan 4.420 nan 0.000 0.268 33 P C -0.590 176.462 177.300 -0.413 0.000 1.204 33 P CA -0.449 62.430 63.100 -0.369 0.000 0.768 33 P CB 0.365 31.899 31.700 -0.276 0.000 0.842 34 V N 4.521 124.155 119.914 -0.467 0.000 2.607 34 V HA 0.248 4.368 4.120 0.001 0.000 0.289 34 V C 0.312 176.069 176.094 -0.562 0.000 1.053 34 V CA 0.096 62.086 62.300 -0.517 0.000 0.996 34 V CB 0.373 31.727 31.823 -0.782 0.000 0.995 34 V HN 0.631 nan 8.190 nan 0.000 0.476 35 H N 0.285 119.243 119.070 -0.185 0.000 2.908 35 H HA 0.568 5.125 4.556 0.001 0.000 0.350 35 H C 0.219 175.531 175.328 -0.026 0.000 1.217 35 H CA -0.236 55.776 56.048 -0.059 0.000 1.168 35 H CB 1.596 31.396 29.762 0.062 0.000 1.891 35 H HN 0.771 nan 8.280 nan 0.000 0.566 36 S N 0.459 116.272 115.700 0.189 0.000 2.606 36 S HA 0.227 4.697 4.470 0.001 0.000 0.257 36 S C -0.388 174.317 174.600 0.175 0.000 1.327 36 S CA -0.657 57.633 58.200 0.150 0.000 0.984 36 S CB 0.574 63.854 63.200 0.133 0.000 0.941 36 S HN 0.402 nan 8.310 nan 0.000 0.576 37 L N 2.021 123.347 121.223 0.173 0.000 2.316 37 L HA 0.624 4.964 4.340 0.001 0.000 0.280 37 L C -2.557 174.379 176.870 0.110 0.000 1.006 37 L CA -2.039 52.895 54.840 0.157 0.000 0.836 37 L CB 1.016 43.198 42.059 0.206 0.000 1.221 37 L HN 0.539 nan 8.230 nan 0.000 0.418 38 P HA 0.550 nan 4.420 nan 0.000 0.293 38 P C -2.877 174.468 177.300 0.075 0.000 1.304 38 P CA -1.917 61.214 63.100 0.051 0.000 0.767 38 P CB -0.289 31.408 31.700 -0.004 0.000 1.247 39 P HA 0.137 nan 4.420 nan 0.000 0.272 39 P C -1.648 175.666 177.300 0.023 0.000 1.240 39 P CA -1.080 62.046 63.100 0.043 0.000 0.791 39 P CB -0.803 30.912 31.700 0.025 0.000 0.978 40 P HA 0.001 nan 4.420 nan 0.000 0.233 40 P C -0.127 177.186 177.300 0.021 0.000 1.167 40 P CA 1.270 64.388 63.100 0.030 0.000 0.770 40 P CB 0.668 32.400 31.700 0.052 0.000 0.837 41 E N -0.641 119.573 120.200 0.024 0.000 2.392 41 E HA 0.408 4.758 4.350 0.001 0.000 0.269 41 E C -0.116 176.531 176.600 0.078 0.000 0.924 41 E CA -1.015 55.412 56.400 0.046 0.000 0.784 41 E CB 2.118 31.852 29.700 0.058 0.000 1.292 41 E HN -0.077 nan 8.360 nan 0.000 0.447 42 R N 0.920 121.437 120.500 0.029 0.000 2.543 42 R HA 0.574 4.914 4.340 0.001 0.000 0.268 42 R C -0.489 175.846 176.300 0.058 0.000 1.067 42 R CA -0.322 55.736 56.100 -0.068 0.000 1.142 42 R CB 0.441 30.675 30.300 -0.110 0.000 1.110 42 R HN 0.458 nan 8.270 nan 0.000 0.549 43 F N -2.462 117.441 119.950 -0.079 0.000 2.703 43 F HA 0.300 4.827 4.527 0.000 0.000 0.308 43 F C -1.228 174.553 175.800 -0.032 0.000 1.126 43 F CA -1.343 56.631 58.000 -0.044 0.000 0.959 43 F CB 1.103 40.083 39.000 -0.033 0.000 1.297 43 F HN 0.264 nan 8.300 nan 0.000 0.441 44 Q N 1.320 121.235 119.800 0.192 0.000 2.293 44 Q HA 0.682 5.022 4.340 0.001 0.000 0.251 44 Q C 0.094 176.245 176.000 0.250 0.000 0.930 44 Q CA 0.330 56.208 55.803 0.125 0.000 0.893 44 Q CB 1.672 30.471 28.738 0.100 0.000 1.215 44 Q HN 1.229 nan 8.270 nan 0.000 0.425 45 G N 0.068 108.969 108.800 0.169 0.000 2.361 45 G HA2 0.405 4.365 3.960 0.001 0.000 0.305 45 G HA3 0.405 4.365 3.960 0.001 0.000 0.305 45 G C -1.915 173.103 174.900 0.196 0.000 1.367 45 G CA -0.418 44.813 45.100 0.219 0.000 0.951 45 G HN 0.693 nan 8.290 nan 0.000 0.615 46 A N -0.973 121.978 122.820 0.219 0.000 2.354 46 A HA 1.177 5.497 4.320 0.001 0.000 0.321 46 A C 0.704 178.475 177.584 0.312 0.000 1.125 46 A CA 0.455 52.612 52.037 0.200 0.000 0.799 46 A CB 1.652 20.731 19.000 0.132 0.000 1.293 46 A HN 2.766 nan 8.150 nan 0.000 0.452 47 G N -1.272 107.702 108.800 0.290 0.000 2.513 47 G HA2 0.490 4.450 3.960 0.001 0.000 0.182 47 G HA3 0.490 4.450 3.960 0.001 0.000 0.182 47 G C -1.587 173.514 174.900 0.337 0.000 1.190 47 G CA 0.283 45.639 45.100 0.427 0.000 0.987 47 G HN 1.379 nan 8.290 nan 0.000 0.479 48 V N 0.812 121.015 119.914 0.483 0.000 2.823 48 V HA 0.825 4.945 4.120 0.001 0.000 0.312 48 V C -0.839 175.585 176.094 0.551 0.000 1.072 48 V CA -0.573 61.929 62.300 0.335 0.000 0.937 48 V CB 1.516 33.466 31.823 0.212 0.000 1.013 48 V HN 1.187 nan 8.190 nan 0.000 0.430 49 Y N 1.213 121.706 120.300 0.322 0.000 2.609 49 Y HA 0.968 5.519 4.550 0.001 0.000 0.342 49 Y C -0.479 175.595 175.900 0.289 0.000 1.058 49 Y CA -1.264 57.086 58.100 0.417 0.000 1.055 49 Y CB 1.841 40.509 38.460 0.347 0.000 1.292 49 Y HN 0.782 nan 8.280 nan 0.000 0.476 50 A N 2.095 125.203 122.820 0.480 0.000 2.449 50 A HA 0.783 5.103 4.320 0.001 0.000 0.302 50 A C -2.241 175.439 177.584 0.160 0.000 1.048 50 A CA -0.725 51.406 52.037 0.157 0.000 0.708 50 A CB 1.537 20.578 19.000 0.068 0.000 1.274 50 A HN 0.581 nan 8.150 nan 0.000 0.410 51 L N 1.377 122.584 121.223 -0.028 0.000 2.334 51 L HA 0.654 4.995 4.340 0.001 0.000 0.276 51 L C -1.034 175.670 176.870 -0.276 0.000 1.014 51 L CA -0.535 54.347 54.840 0.069 0.000 0.815 51 L CB 0.975 43.164 42.059 0.217 0.000 1.268 51 L HN 0.671 nan 8.230 nan 0.000 0.428 52 Y N 1.854 122.204 120.300 0.085 0.000 2.462 52 Y HA 0.512 5.063 4.550 0.000 0.000 0.346 52 Y C -0.815 175.011 175.900 -0.122 0.000 0.976 52 Y CA -0.683 57.399 58.100 -0.031 0.000 1.044 52 Y CB 2.052 40.585 38.460 0.122 0.000 1.230 52 Y HN 0.449 nan 8.280 nan 0.000 0.455 53 Y N 1.058 121.107 120.300 -0.419 0.000 2.468 53 Y HA 0.541 5.092 4.550 0.000 0.000 0.342 53 Y C 0.410 176.113 175.900 -0.327 0.000 1.021 53 Y CA -0.814 56.882 58.100 -0.674 0.000 1.079 53 Y CB 2.058 39.974 38.460 -0.907 0.000 1.226 53 Y HN 0.680 nan 8.280 nan 0.000 0.460 54 T N 0.070 114.115 114.554 -0.850 0.000 3.488 54 T HA 0.368 4.719 4.350 0.001 0.000 0.312 54 T C 0.430 174.600 174.700 -0.883 0.000 0.931 54 T CA 0.087 61.842 62.100 -0.575 0.000 0.982 54 T CB -0.487 68.176 68.868 -0.342 0.000 1.198 54 T HN 0.792 nan 8.240 nan 0.000 0.545 55 G N 0.266 108.067 108.800 -1.665 0.000 2.509 55 G HA2 0.475 4.435 3.960 0.001 0.000 0.269 55 G HA3 0.475 4.435 3.960 0.001 0.000 0.269 55 G C 0.026 174.635 174.900 -0.484 0.000 1.416 55 G CA -0.504 43.928 45.100 -1.113 0.000 1.052 55 G HN 0.472 nan 8.290 nan 0.000 0.542 56 H N -1.705 117.474 119.070 0.183 0.000 2.885 56 H HA 0.111 4.667 4.556 0.001 0.000 0.254 56 H C -0.649 174.824 175.328 0.241 0.000 1.185 56 H CA -0.825 55.333 56.048 0.183 0.000 1.029 56 H CB 0.029 29.835 29.762 0.074 0.000 1.743 56 H HN 0.424 nan 8.280 nan 0.000 0.632 57 Y N 3.287 123.806 120.300 0.366 0.000 2.717 57 Y HA -0.093 4.458 4.550 0.001 0.000 0.330 57 Y C 1.652 177.611 175.900 0.098 0.000 1.217 57 Y CA 0.328 58.539 58.100 0.186 0.000 1.506 57 Y CB 0.979 39.513 38.460 0.124 0.000 1.268 57 Y HN 0.099 nan 8.280 nan 0.000 0.561 58 S N 4.931 120.246 115.700 -0.642 0.000 2.383 58 S HA -0.213 4.257 4.470 0.001 0.000 0.227 58 S C 1.774 176.144 174.600 -0.384 0.000 1.026 58 S CA 1.489 59.453 58.200 -0.393 0.000 0.981 58 S CB -0.637 62.369 63.200 -0.323 0.000 0.818 58 S HN 0.816 nan 8.310 nan 0.000 0.472 59 L N -0.810 120.008 121.223 -0.675 0.000 2.261 59 L HA -0.061 4.279 4.340 0.001 0.000 0.216 59 L C 1.506 178.457 176.870 0.134 0.000 1.114 59 L CA 1.117 55.789 54.840 -0.281 0.000 0.777 59 L CB -0.539 41.344 42.059 -0.293 0.000 0.910 59 L HN 0.366 nan 8.230 nan 0.000 0.440 60 Y N -2.591 117.755 120.300 0.076 0.000 2.588 60 Y HA 0.099 4.649 4.550 0.001 0.000 0.247 60 Y C 1.653 177.599 175.900 0.077 0.000 1.157 60 Y CA -1.220 56.972 58.100 0.152 0.000 1.215 60 Y CB -0.495 38.157 38.460 0.320 0.000 1.245 60 Y HN 0.036 nan 8.280 nan 0.000 0.534 61 D N 1.583 122.073 120.400 0.151 0.000 2.172 61 D HA -0.210 4.431 4.640 0.001 0.000 0.196 61 D C 1.723 178.016 176.300 -0.010 0.000 0.999 61 D CA 1.874 55.950 54.000 0.127 0.000 0.856 61 D CB 0.244 41.075 40.800 0.051 0.000 0.934 61 D HN 0.540 nan 8.370 nan 0.000 0.453 62 E N -0.792 119.230 120.200 -0.296 0.000 2.267 62 E HA -0.235 4.116 4.350 0.001 0.000 0.197 62 E C 1.960 178.375 176.600 -0.307 0.000 0.998 62 E CA 0.687 56.822 56.400 -0.441 0.000 0.830 62 E CB -0.763 28.389 29.700 -0.913 0.000 0.751 62 E HN 0.476 nan 8.360 nan 0.000 0.491 63 Y N 2.556 122.785 120.300 -0.118 0.000 2.207 63 Y HA -0.187 4.364 4.550 0.001 0.000 0.287 63 Y C 2.923 178.809 175.900 -0.023 0.000 1.156 63 Y CA 1.441 59.563 58.100 0.035 0.000 1.182 63 Y CB -0.582 37.992 38.460 0.191 0.000 0.979 63 Y HN 0.173 nan 8.280 nan 0.000 0.521 64 S N -0.705 115.050 115.700 0.092 0.000 2.555 64 S HA -0.074 4.397 4.470 0.001 0.000 0.230 64 S C 1.875 176.472 174.600 -0.004 0.000 0.978 64 S CA 0.607 58.785 58.200 -0.035 0.000 0.934 64 S CB -0.037 63.094 63.200 -0.116 0.000 0.766 64 S HN 0.255 nan 8.310 nan 0.000 0.533 65 R N 0.884 121.389 120.500 0.008 0.000 2.072 65 R HA 0.496 4.836 4.340 0.001 0.000 0.214 65 R C 2.190 178.493 176.300 0.004 0.000 1.168 65 R CA 1.081 57.178 56.100 -0.005 0.000 1.020 65 R CB -0.709 29.576 30.300 -0.024 0.000 0.914 65 R HN 0.403 nan 8.270 nan 0.000 0.449 66 I N 0.740 121.331 120.570 0.036 0.000 2.208 66 I HA -0.279 3.891 4.170 0.001 0.000 0.245 66 I C 0.771 176.927 176.117 0.066 0.000 1.097 66 I CA 1.586 62.935 61.300 0.082 0.000 1.363 66 I CB -0.244 37.862 38.000 0.176 0.000 1.051 66 I HN 0.246 nan 8.210 nan 0.000 0.413 67 N N -0.280 118.451 118.700 0.052 0.000 2.268 67 N HA 0.055 4.795 4.740 0.001 0.000 0.204 67 N C 1.915 177.304 175.510 -0.203 0.000 1.124 67 N CA 0.059 53.069 53.050 -0.067 0.000 0.838 67 N CB 0.149 38.618 38.487 -0.031 0.000 0.994 67 N HN 0.247 nan 8.380 nan 0.000 0.489 68 R N 1.114 121.537 120.500 -0.129 0.000 2.070 68 R HA -0.097 4.243 4.340 0.001 0.000 0.233 68 R C 2.265 178.456 176.300 -0.181 0.000 1.137 68 R CA 2.136 58.152 56.100 -0.140 0.000 0.945 68 R CB -1.543 28.713 30.300 -0.074 0.000 0.845 68 R HN 0.367 nan 8.270 nan 0.000 0.430 69 K N -0.780 119.528 120.400 -0.153 0.000 2.352 69 K HA 0.736 5.056 4.320 0.001 0.000 0.194 69 K C 0.996 177.488 176.600 -0.179 0.000 1.038 69 K CA 1.040 57.243 56.287 -0.140 0.000 1.023 69 K CB 0.152 32.603 32.500 -0.083 0.000 0.840 69 K HN 1.165 nan 8.250 nan 0.000 0.519 70 A N -1.120 121.558 122.820 -0.236 0.000 2.588 70 A HA 0.701 5.022 4.320 0.001 0.000 0.290 70 A C -1.695 175.637 177.584 -0.419 0.000 1.136 70 A CA -0.703 51.179 52.037 -0.259 0.000 0.681 70 A CB 0.475 19.411 19.000 -0.107 0.000 1.282 70 A HN 0.258 nan 8.150 nan 0.000 0.421 71 Y N 1.972 122.131 120.300 -0.235 0.000 2.676 71 Y HA 0.255 4.805 4.550 0.001 0.000 0.338 71 Y C 1.141 176.901 175.900 -0.234 0.000 1.057 71 Y CA -0.338 57.514 58.100 -0.414 0.000 1.314 71 Y CB 0.576 38.487 38.460 -0.914 0.000 1.164 71 Y HN 0.673 nan 8.280 nan 0.000 0.509 72 N N 1.394 120.161 118.700 0.112 0.000 2.508 72 N HA 0.057 4.797 4.740 0.001 0.000 0.186 72 N C -0.593 175.086 175.510 0.282 0.000 1.034 72 N CA 0.462 53.629 53.050 0.194 0.000 0.885 72 N CB 0.448 39.028 38.487 0.155 0.000 1.135 72 N HN 0.319 nan 8.380 nan 0.000 0.435 73 L N 3.354 124.778 121.223 0.334 0.000 2.342 73 L HA 0.508 4.848 4.340 0.001 0.000 0.276 73 L C -2.599 174.323 176.870 0.087 0.000 0.997 73 L CA -2.169 52.829 54.840 0.264 0.000 0.838 73 L CB 1.519 43.818 42.059 0.400 0.000 1.224 73 L HN -0.095 nan 8.230 nan 0.000 0.416 74 P HA 0.155 nan 4.420 nan 0.000 0.275 74 P C 0.709 177.767 177.300 -0.403 0.000 1.228 74 P CA -0.008 62.684 63.100 -0.680 0.000 0.786 74 P CB 1.465 32.734 31.700 -0.719 0.000 0.927 75 I N 1.071 121.314 120.570 -0.544 0.000 3.035 75 I HA 0.079 4.250 4.170 0.001 0.000 0.271 75 I C -0.078 175.810 176.117 -0.382 0.000 1.190 75 I CA 0.460 61.370 61.300 -0.651 0.000 1.472 75 I CB 0.269 37.587 38.000 -1.135 0.000 1.116 75 I HN 0.223 nan 8.210 nan 0.000 0.443 76 Y N -0.359 119.717 120.300 -0.373 0.000 2.513 76 Y HA 0.548 5.099 4.550 0.000 0.000 0.340 76 Y C -1.344 174.455 175.900 -0.169 0.000 1.055 76 Y CA -1.083 56.942 58.100 -0.126 0.000 1.020 76 Y CB 1.659 40.169 38.460 0.084 0.000 1.301 76 Y HN -0.372 nan 8.280 nan 0.000 0.453 77 V N 5.277 124.722 119.914 -0.782 0.000 2.487 77 V HA 0.870 4.990 4.120 0.001 0.000 0.298 77 V C 0.043 175.442 176.094 -1.159 0.000 1.028 77 V CA -0.027 61.826 62.300 -0.746 0.000 0.860 77 V CB 1.243 32.771 31.823 -0.491 0.000 0.991 77 V HN 0.987 nan 8.190 nan 0.000 0.427 78 G N 3.831 111.916 108.800 -1.192 0.000 2.818 78 G HA2 0.837 4.797 3.960 0.001 0.000 0.286 78 G HA3 0.837 4.797 3.960 0.001 0.000 0.286 78 G C -1.261 173.168 174.900 -0.785 0.000 1.364 78 G CA -0.766 43.717 45.100 -1.029 0.000 0.938 78 G HN 0.769 nan 8.290 nan 0.000 0.490 79 K N -1.867 118.354 120.400 -0.298 0.000 2.512 79 K HA 0.807 5.127 4.320 0.001 0.000 0.263 79 K C -1.505 175.145 176.600 0.083 0.000 0.966 79 K CA -0.934 55.304 56.287 -0.082 0.000 0.851 79 K CB 2.427 34.818 32.500 -0.182 0.000 1.395 79 K HN 1.060 nan 8.250 nan 0.000 0.440 80 A N 2.006 124.871 122.820 0.074 0.000 2.402 80 A HA 0.513 4.833 4.320 0.001 0.000 0.291 80 A C -1.434 176.117 177.584 -0.054 0.000 1.051 80 A CA -0.735 51.327 52.037 0.040 0.000 0.716 80 A CB 1.792 20.862 19.000 0.116 0.000 1.223 80 A HN 0.393 nan 8.150 nan 0.000 0.425 81 V N 3.791 123.606 119.914 -0.166 0.000 2.716 81 V HA 0.482 4.603 4.120 0.001 0.000 0.304 81 V C -2.064 173.987 176.094 -0.071 0.000 1.053 81 V CA -1.767 60.367 62.300 -0.278 0.000 0.984 81 V CB 1.853 33.293 31.823 -0.639 0.000 1.021 81 V HN 0.821 nan 8.190 nan 0.000 0.467 82 P HA 0.157 nan 4.420 nan 0.000 0.268 82 P C -0.589 176.785 177.300 0.124 0.000 1.205 82 P CA -0.031 63.125 63.100 0.093 0.000 0.771 82 P CB 0.337 32.120 31.700 0.139 0.000 0.858 83 A N 2.722 125.597 122.820 0.092 0.000 2.561 83 A HA 0.392 4.712 4.320 0.001 0.000 0.234 83 A C 1.512 179.166 177.584 0.118 0.000 1.055 83 A CA 0.785 52.876 52.037 0.091 0.000 0.756 83 A CB -1.333 17.696 19.000 0.048 0.000 0.986 83 A HN 0.915 nan 8.150 nan 0.000 0.505 84 G N 0.554 109.427 108.800 0.122 0.000 2.143 84 G HA2 -0.318 3.642 3.960 0.001 0.000 0.249 84 G HA3 -0.318 3.642 3.960 0.001 0.000 0.249 84 G C 0.667 175.660 174.900 0.155 0.000 0.981 84 G CA 0.958 46.123 45.100 0.107 0.000 0.665 84 G HN 1.499 nan 8.290 nan 0.000 0.528 85 W N 1.176 122.482 121.300 0.011 0.000 2.350 85 W HA 0.028 4.688 4.660 0.000 0.000 0.289 85 W C 2.065 178.586 176.519 0.003 0.000 1.215 85 W CA 1.599 58.950 57.345 0.010 0.000 1.236 85 W CB 0.047 29.514 29.460 0.011 0.000 1.130 85 W HN 0.251 nan 8.180 nan 0.000 0.541 86 R N 0.853 121.358 120.500 0.008 0.000 2.386 86 R HA 0.023 4.363 4.340 0.001 0.000 0.216 86 R C 0.175 176.348 176.300 -0.211 0.000 1.119 86 R CA 0.414 56.382 56.100 -0.219 0.000 1.158 86 R CB -0.139 30.141 30.300 -0.033 0.000 1.057 86 R HN 0.360 nan 8.270 nan 0.000 0.489 87 Q N -1.590 118.093 119.800 -0.196 0.000 2.750 87 Q HA 0.438 4.778 4.340 0.001 0.000 0.368 87 Q C -0.090 175.826 176.000 -0.140 0.000 0.827 87 Q CA 0.401 56.122 55.803 -0.137 0.000 0.810 87 Q CB 0.624 29.323 28.738 -0.064 0.000 2.697 87 Q HN 0.092 nan 8.270 nan 0.000 0.282 88 S N -2.341 113.318 115.700 -0.068 0.000 2.614 88 S HA 0.124 4.594 4.470 0.001 0.000 0.264 88 S C 0.007 174.605 174.600 -0.003 0.000 1.439 88 S CA 0.717 58.896 58.200 -0.034 0.000 0.974 88 S CB -2.152 nan 63.200 nan 0.000 1.249 88 S HN 0.651 nan 8.310 nan 0.000 0.739 89 R N 0.162 120.673 120.500 0.019 0.000 2.393 89 R HA 1.047 5.387 4.340 0.001 0.000 0.315 89 R C 1.921 178.263 176.300 0.071 0.000 0.952 89 R CA 0.675 56.799 56.100 0.040 0.000 0.842 89 R CB -1.207 29.117 30.300 0.040 0.000 1.163 89 R HN 2.137 nan 8.270 nan 0.000 0.450 90 I N 0.566 121.197 120.570 0.101 0.000 4.719 90 I HA -0.351 3.819 4.170 0.001 0.000 0.057 90 I C 2.251 178.424 176.117 0.093 0.000 0.630 90 I CA 4.285 65.670 61.300 0.141 0.000 0.587 90 I CB -1.860 nan 38.000 nan 0.000 0.560 90 I HN 2.871 nan 8.210 nan 0.000 0.165 91 S N -0.557 115.202 115.700 0.097 0.000 3.641 91 S HA 0.371 4.841 4.470 0.001 0.000 0.346 91 S C 0.778 175.421 174.600 0.072 0.000 1.074 91 S CA 1.903 60.155 58.200 0.086 0.000 1.026 91 S CB -2.718 nan 63.200 nan 0.000 0.908 91 S HN 3.011 nan 8.310 nan 0.000 0.479 92 D N 0.256 120.695 120.400 0.066 0.000 2.502 92 D HA 0.667 5.307 4.640 0.001 0.000 0.249 92 D C 0.134 176.485 176.300 0.085 0.000 1.092 92 D CA 0.072 54.122 54.000 0.084 0.000 0.839 92 D CB 0.628 nan 40.800 nan 0.000 1.264 92 D HN 0.481 nan 8.370 nan 0.000 0.511 93 H N 0.374 119.461 119.070 0.028 0.000 3.680 93 H HA 0.029 4.585 4.556 0.000 0.000 0.309 93 H C 0.944 176.285 175.328 0.022 0.000 1.026 93 H CA 1.461 57.523 56.048 0.022 0.000 1.225 93 H CB 0.310 30.083 29.762 0.019 0.000 1.818 93 H HN 0.510 nan 8.280 nan 0.000 1.081 94 E N 0.279 120.707 120.200 0.379 0.000 2.494 94 E HA 0.034 4.384 4.350 0.001 0.000 0.193 94 E C 1.349 178.018 176.600 0.115 0.000 1.074 94 E CA 0.819 57.334 56.400 0.192 0.000 0.867 94 E CB -0.781 29.014 29.700 0.157 0.000 0.924 94 E HN 0.730 nan 8.360 nan 0.000 0.502 95 T N -0.574 114.054 114.554 0.124 0.000 3.139 95 T HA -0.152 4.199 4.350 0.001 0.000 0.267 95 T C 1.707 176.458 174.700 0.085 0.000 1.164 95 T CA 1.102 63.259 62.100 0.096 0.000 1.075 95 T CB -0.484 68.446 68.868 0.104 0.000 0.904 95 T HN 0.085 nan 8.240 nan 0.000 0.540 96 R N 0.473 121.020 120.500 0.079 0.000 2.073 96 R HA 0.060 4.400 4.340 0.001 0.000 0.234 96 R C 2.541 178.878 176.300 0.061 0.000 1.134 96 R CA 1.485 57.624 56.100 0.064 0.000 0.952 96 R CB -0.350 29.981 30.300 0.053 0.000 0.850 96 R HN 0.388 nan 8.270 nan 0.000 0.433 97 A N 0.513 123.367 122.820 0.057 0.000 2.119 97 A HA 0.165 4.485 4.320 0.001 0.000 0.216 97 A C 1.054 178.659 177.584 0.035 0.000 1.152 97 A CA 0.538 52.601 52.037 0.043 0.000 0.708 97 A CB -0.421 18.601 19.000 0.035 0.000 0.805 97 A HN 0.468 nan 8.150 nan 0.000 0.460 98 G N 0.318 109.144 108.800 0.042 0.000 2.353 98 G HA2 0.319 4.279 3.960 0.001 0.000 0.239 98 G HA3 0.319 4.279 3.960 0.001 0.000 0.239 98 G C 0.473 175.379 174.900 0.010 0.000 1.295 98 G CA 0.586 45.702 45.100 0.028 0.000 0.884 98 G HN 0.852 nan 8.290 nan 0.000 0.537 99 S N 0.771 116.450 115.700 -0.035 0.000 2.558 99 S HA 0.175 4.645 4.470 0.001 0.000 0.238 99 S C 1.061 175.576 174.600 -0.142 0.000 1.183 99 S CA -0.126 58.012 58.200 -0.102 0.000 1.185 99 S CB 0.648 63.752 63.200 -0.159 0.000 1.003 99 S HN 0.671 nan 8.310 nan 0.000 0.478 100 E N 1.003 121.165 120.200 -0.064 0.000 2.152 100 E HA -0.068 4.282 4.350 0.001 0.000 0.192 100 E C 1.704 178.268 176.600 -0.060 0.000 0.983 100 E CA 0.387 56.755 56.400 -0.052 0.000 0.818 100 E CB -0.675 29.022 29.700 -0.005 0.000 0.758 100 E HN 0.548 nan 8.360 nan 0.000 0.467 101 L N 1.625 122.830 121.223 -0.031 0.000 2.046 101 L HA -0.076 4.264 4.340 0.001 0.000 0.208 101 L C 2.540 179.280 176.870 -0.217 0.000 1.077 101 L CA 1.957 56.805 54.840 0.012 0.000 0.747 101 L CB -0.929 41.255 42.059 0.208 0.000 0.896 101 L HN 0.141 nan 8.230 nan 0.000 0.432 102 S N -0.670 114.695 115.700 -0.557 0.000 2.368 102 S HA -0.196 4.275 4.470 0.001 0.000 0.225 102 S C 1.800 176.138 174.600 -0.438 0.000 1.030 102 S CA 1.735 59.428 58.200 -0.844 0.000 0.999 102 S CB -0.500 61.834 63.200 -1.442 0.000 0.844 102 S HN 0.701 nan 8.310 nan 0.000 0.459 103 N N 0.101 118.614 118.700 -0.311 0.000 2.104 103 N HA -0.104 4.636 4.740 0.001 0.000 0.190 103 N C 2.076 177.498 175.510 -0.147 0.000 1.024 103 N CA 1.177 54.107 53.050 -0.199 0.000 0.853 103 N CB -0.118 38.280 38.487 -0.148 0.000 1.008 103 N HN 0.236 nan 8.380 nan 0.000 0.424 104 R N 0.864 121.303 120.500 -0.103 0.000 2.092 104 R HA 0.061 4.401 4.340 0.001 0.000 0.231 104 R C 2.019 178.283 176.300 -0.061 0.000 1.119 104 R CA 0.810 56.917 56.100 0.012 0.000 0.970 104 R CB -0.172 30.207 30.300 0.130 0.000 0.864 104 R HN 0.238 nan 8.270 nan 0.000 0.440 105 I N 0.094 120.472 120.570 -0.320 0.000 2.179 105 I HA -0.309 3.861 4.170 0.001 0.000 0.242 105 I C 2.147 178.178 176.117 -0.143 0.000 1.088 105 I CA 1.476 62.554 61.300 -0.370 0.000 1.357 105 I CB -0.224 37.556 38.000 -0.366 0.000 1.051 105 I HN 0.125 nan 8.210 nan 0.000 0.409 106 R N 0.445 120.856 120.500 -0.149 0.000 2.120 106 R HA -0.202 4.139 4.340 0.001 0.000 0.234 106 R C 2.215 178.459 176.300 -0.094 0.000 1.123 106 R CA 1.490 57.527 56.100 -0.105 0.000 0.975 106 R CB -0.374 29.852 30.300 -0.124 0.000 0.866 106 R HN 0.487 nan 8.270 nan 0.000 0.446 107 E N 0.449 120.574 120.200 -0.125 0.000 2.072 107 E HA -0.196 4.155 4.350 0.001 0.000 0.191 107 E C 1.611 178.055 176.600 -0.260 0.000 0.985 107 E CA 1.029 57.308 56.400 -0.201 0.000 0.801 107 E CB 0.051 29.597 29.700 -0.257 0.000 0.750 107 E HN 0.503 nan 8.360 nan 0.000 0.452 108 H N -0.668 118.321 119.070 -0.135 0.000 2.428 108 H HA -0.019 4.537 4.556 0.001 0.000 0.296 108 H C 2.098 177.440 175.328 0.023 0.000 1.062 108 H CA 1.173 57.151 56.048 -0.115 0.000 1.350 108 H CB -0.113 29.640 29.762 -0.015 0.000 1.403 108 H HN 0.373 nan 8.280 nan 0.000 0.533 109 G N 0.877 109.731 108.800 0.090 0.000 2.432 109 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 109 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 109 G C 1.928 176.836 174.900 0.014 0.000 1.135 109 G CA 0.148 45.273 45.100 0.042 0.000 0.767 109 G HN 0.309 nan 8.290 nan 0.000 0.550 110 R N 0.107 120.594 120.500 -0.022 0.000 2.073 110 R HA -0.061 4.279 4.340 0.001 0.000 0.234 110 R C 2.433 178.729 176.300 -0.007 0.000 1.134 110 R CA 1.260 57.344 56.100 -0.026 0.000 0.952 110 R CB -0.254 30.012 30.300 -0.057 0.000 0.850 110 R HN 0.253 nan 8.270 nan 0.000 0.433 111 N N 0.823 119.505 118.700 -0.031 0.000 2.149 111 N HA -0.150 4.590 4.740 0.001 0.000 0.188 111 N C 1.776 177.383 175.510 0.162 0.000 1.019 111 N CA 1.205 54.263 53.050 0.013 0.000 0.857 111 N CB -0.165 38.224 38.487 -0.162 0.000 0.997 111 N HN 0.265 nan 8.380 nan 0.000 0.426 112 I N 0.719 121.382 120.570 0.155 0.000 2.439 112 I HA -0.155 4.016 4.170 0.001 0.000 0.251 112 I C 2.152 178.317 176.117 0.081 0.000 1.139 112 I CA 0.606 61.978 61.300 0.120 0.000 1.438 112 I CB -0.209 37.730 38.000 -0.102 0.000 1.085 112 I HN 0.050 nan 8.210 nan 0.000 0.427 113 A N 0.626 123.481 122.820 0.058 0.000 2.019 113 A HA -0.216 4.104 4.320 0.001 0.000 0.219 113 A C 2.255 179.869 177.584 0.050 0.000 1.164 113 A CA 1.496 53.564 52.037 0.053 0.000 0.644 113 A CB -0.382 18.640 19.000 0.037 0.000 0.805 113 A HN 0.288 nan 8.150 nan 0.000 0.449 114 K N 0.010 120.442 120.400 0.053 0.000 2.211 114 K HA -0.048 4.273 4.320 0.001 0.000 0.203 114 K C 1.022 177.641 176.600 0.031 0.000 1.050 114 K CA 1.085 57.395 56.287 0.039 0.000 0.945 114 K CB -0.243 32.279 32.500 0.037 0.000 0.732 114 K HN 0.704 nan 8.250 nan 0.000 0.451 115 T N -2.580 112.001 114.554 0.044 0.000 2.828 115 T HA 0.109 4.459 4.350 0.001 0.000 0.290 115 T C 0.933 175.626 174.700 -0.011 0.000 1.019 115 T CA -0.592 61.502 62.100 -0.010 0.000 1.031 115 T CB 1.690 70.525 68.868 -0.054 0.000 1.001 115 T HN -0.136 nan 8.240 nan 0.000 0.531 116 S N 1.077 116.756 115.700 -0.036 0.000 2.503 116 S HA 0.057 4.527 4.470 0.001 0.000 0.215 116 S C 1.359 175.956 174.600 -0.004 0.000 1.003 116 S CA -0.005 58.188 58.200 -0.011 0.000 0.910 116 S CB -0.210 62.981 63.200 -0.015 0.000 0.790 116 S HN 0.943 nan 8.310 nan 0.000 0.514 117 N N 0.852 119.521 118.700 -0.052 0.000 2.200 117 N HA 0.224 4.965 4.740 0.001 0.000 0.224 117 N C -0.397 175.020 175.510 -0.155 0.000 1.179 117 N CA -0.116 52.883 53.050 -0.086 0.000 0.877 117 N CB -0.027 38.360 38.487 -0.167 0.000 1.072 117 N HN 0.220 nan 8.380 nan 0.000 0.519 118 L N -0.030 121.171 121.223 -0.037 0.000 2.385 118 L HA 0.432 4.773 4.340 0.001 0.000 0.273 118 L C -1.060 175.956 176.870 0.245 0.000 0.990 118 L CA -0.886 54.038 54.840 0.139 0.000 0.821 118 L CB 2.184 44.326 42.059 0.138 0.000 1.279 118 L HN -0.003 nan 8.230 nan 0.000 0.412 119 D N 2.545 123.161 120.400 0.360 0.000 2.349 119 D HA 0.127 4.767 4.640 0.001 0.000 0.232 119 D C 0.663 177.207 176.300 0.407 0.000 1.071 119 D CA -0.515 53.658 54.000 0.289 0.000 0.832 119 D CB 2.068 42.994 40.800 0.209 0.000 1.086 119 D HN 0.355 nan 8.370 nan 0.000 0.504 120 L N 4.155 125.563 121.223 0.308 0.000 2.137 120 L HA -0.190 4.150 4.340 0.001 0.000 0.213 120 L C 1.943 179.018 176.870 0.342 0.000 1.085 120 L CA 1.633 56.663 54.840 0.317 0.000 0.760 120 L CB -0.392 41.762 42.059 0.158 0.000 0.893 120 L HN 0.574 nan 8.230 nan 0.000 0.434 121 C N -0.317 119.120 119.300 0.228 0.000 2.511 121 C HA -0.015 4.445 4.460 0.001 0.000 0.277 121 C C 1.729 176.785 174.990 0.109 0.000 1.451 121 C CA 0.269 59.379 59.018 0.153 0.000 1.735 121 C CB -1.317 26.483 27.740 0.100 0.000 1.704 121 C HN 0.512 nan 8.230 nan 0.000 0.571 122 D N -0.734 119.738 120.400 0.121 0.000 2.369 122 D HA 0.181 4.821 4.640 0.001 0.000 0.211 122 D C 0.120 176.232 176.300 -0.315 0.000 1.077 122 D CA 0.290 54.177 54.000 -0.189 0.000 0.842 122 D CB 0.175 40.722 40.800 -0.421 0.000 0.947 122 D HN 0.351 nan 8.370 nan 0.000 0.509 123 F N 0.472 120.471 119.950 0.081 0.000 2.432 123 F HA 0.395 4.923 4.527 0.001 0.000 0.329 123 F C 0.891 176.762 175.800 0.119 0.000 1.076 123 F CA -0.354 57.726 58.000 0.133 0.000 1.018 123 F CB 1.598 40.699 39.000 0.168 0.000 1.201 123 F HN -0.397 nan 8.300 nan 0.000 0.489 124 S N -0.034 115.858 115.700 0.321 0.000 2.651 124 S HA 0.739 5.209 4.470 0.001 0.000 0.279 124 S C -1.351 173.418 174.600 0.283 0.000 1.148 124 S CA -0.881 57.427 58.200 0.180 0.000 0.837 124 S CB 1.841 64.966 63.200 -0.125 0.000 1.138 124 S HN 0.870 nan 8.310 nan 0.000 0.478 125 C N 0.541 119.962 119.300 0.202 0.000 2.994 125 C HA 0.866 5.327 4.460 0.001 0.000 0.305 125 C C -1.004 174.128 174.990 0.237 0.000 1.251 125 C CA -0.814 58.404 59.018 0.333 0.000 1.478 125 C CB 1.118 29.073 27.740 0.357 0.000 1.922 125 C HN 0.962 nan 8.230 nan 0.000 0.472 126 R N 0.867 121.554 120.500 0.311 0.000 2.803 126 R HA 0.878 5.218 4.340 0.001 0.000 0.276 126 R C -1.355 175.076 176.300 0.217 0.000 0.978 126 R CA -0.311 55.799 56.100 0.017 0.000 0.939 126 R CB 2.113 32.253 30.300 -0.266 0.000 1.179 126 R HN 0.860 nan 8.270 nan 0.000 0.472 127 F N -1.559 118.360 119.950 -0.051 0.000 2.654 127 F HA 0.643 5.171 4.527 0.001 0.000 0.308 127 F C -1.562 174.285 175.800 0.080 0.000 1.108 127 F CA -1.145 56.959 58.000 0.175 0.000 0.957 127 F CB 1.159 40.317 39.000 0.264 0.000 1.309 127 F HN 0.090 nan 8.300 nan 0.000 0.446 128 V N 3.793 123.990 119.914 0.473 0.000 2.487 128 V HA 0.453 4.573 4.120 0.001 0.000 0.298 128 V C -0.111 176.248 176.094 0.443 0.000 1.028 128 V CA -0.748 61.757 62.300 0.342 0.000 0.860 128 V CB 1.846 33.912 31.823 0.406 0.000 0.991 128 V HN 0.740 nan 8.190 nan 0.000 0.427 129 I N 4.767 125.517 120.570 0.299 0.000 2.428 129 I HA 0.373 4.544 4.170 0.001 0.000 0.289 129 I C -0.777 175.415 176.117 0.125 0.000 1.019 129 I CA 0.078 61.567 61.300 0.316 0.000 1.351 129 I CB 0.864 39.019 38.000 0.259 0.000 1.412 129 I HN 0.433 nan 8.210 nan 0.000 0.513 130 F N 4.378 124.423 119.950 0.158 0.000 2.403 130 F HA 0.299 4.826 4.527 0.000 0.000 0.355 130 F C 0.491 176.350 175.800 0.097 0.000 1.119 130 F CA -0.863 57.202 58.000 0.109 0.000 1.007 130 F CB 1.067 40.129 39.000 0.104 0.000 1.194 130 F HN 0.388 nan 8.300 nan 0.000 0.443 131 E N 2.125 122.433 120.200 0.181 0.000 2.398 131 E HA 0.238 4.588 4.350 0.001 0.000 0.263 131 E C 0.190 176.887 176.600 0.162 0.000 1.046 131 E CA -0.233 56.255 56.400 0.147 0.000 0.908 131 E CB 0.948 30.699 29.700 0.084 0.000 0.963 131 E HN 0.730 nan 8.360 nan 0.000 0.431 132 A N 2.781 125.684 122.820 0.140 0.000 2.611 132 A HA -0.116 4.205 4.320 0.001 0.000 0.239 132 A C 1.168 178.824 177.584 0.121 0.000 0.995 132 A CA 1.589 53.702 52.037 0.126 0.000 0.813 132 A CB -0.759 18.300 19.000 0.099 0.000 0.880 132 A HN 1.157 nan 8.150 nan 0.000 0.481 133 T N -1.858 112.770 114.554 0.123 0.000 6.974 133 T HA -0.200 4.150 4.350 0.001 0.000 0.287 133 T C 1.454 176.238 174.700 0.140 0.000 2.146 133 T CA 1.945 64.113 62.100 0.114 0.000 3.451 133 T CB -1.926 66.993 68.868 0.086 0.000 1.630 133 T HN 2.406 nan 8.240 nan 0.000 1.173 134 G N 0.438 109.349 108.800 0.185 0.000 2.815 134 G HA2 0.353 4.313 3.960 0.001 0.000 0.215 134 G HA3 0.353 4.313 3.960 0.001 0.000 0.215 134 G C 1.243 176.293 174.900 0.251 0.000 1.054 134 G CA 0.848 46.102 45.100 0.257 0.000 0.832 134 G HN 1.299 nan 8.290 nan 0.000 0.557 135 S N 0.861 116.681 115.700 0.200 0.000 2.500 135 S HA -0.092 4.378 4.470 0.001 0.000 0.239 135 S C 1.438 176.078 174.600 0.066 0.000 0.989 135 S CA 1.419 59.688 58.200 0.115 0.000 0.951 135 S CB -0.187 63.104 63.200 0.152 0.000 0.759 135 S HN 0.157 nan 8.310 nan 0.000 0.523 136 D N 1.091 121.565 120.400 0.123 0.000 2.310 136 D HA 0.078 4.718 4.640 0.001 0.000 0.212 136 D C 1.638 177.988 176.300 0.083 0.000 0.965 136 D CA 0.773 54.861 54.000 0.147 0.000 0.879 136 D CB -0.234 40.649 40.800 0.139 0.000 0.921 136 D HN 0.497 nan 8.370 nan 0.000 0.510 137 M N -0.275 119.328 119.600 0.006 0.000 2.419 137 M HA 0.014 4.494 4.480 0.001 0.000 0.264 137 M C 1.930 178.062 176.300 -0.279 0.000 1.082 137 M CA 0.261 55.534 55.300 -0.045 0.000 1.119 137 M CB 0.238 32.841 32.600 0.005 0.000 1.398 137 M HN -0.011 nan 8.290 nan 0.000 0.453 138 I N 0.258 120.532 120.570 -0.493 0.000 2.113 138 I HA -0.419 3.752 4.170 0.001 0.000 0.242 138 I C 2.558 178.470 176.117 -0.342 0.000 1.057 138 I CA 2.099 63.027 61.300 -0.620 0.000 1.314 138 I CB -0.601 37.103 38.000 -0.492 0.000 1.022 138 I HN 0.391 nan 8.210 nan 0.000 0.408 139 S N -0.762 114.803 115.700 -0.224 0.000 2.402 139 S HA -0.141 4.329 4.470 0.001 0.000 0.229 139 S C 1.904 176.447 174.600 -0.094 0.000 1.021 139 S CA 1.576 59.682 58.200 -0.157 0.000 0.974 139 S CB -0.745 62.390 63.200 -0.108 0.000 0.800 139 S HN 0.392 nan 8.310 nan 0.000 0.484 140 T N 2.259 116.784 114.554 -0.049 0.000 2.777 140 T HA 0.023 4.374 4.350 0.001 0.000 0.266 140 T C 1.893 176.586 174.700 -0.012 0.000 1.040 140 T CA 1.313 63.423 62.100 0.016 0.000 1.141 140 T CB -0.530 68.411 68.868 0.121 0.000 0.868 140 T HN 0.278 nan 8.240 nan 0.000 0.444 141 V N 1.651 121.535 119.914 -0.050 0.000 2.343 141 V HA -0.225 3.895 4.120 0.001 0.000 0.247 141 V C 2.652 178.692 176.094 -0.090 0.000 1.051 141 V CA 1.907 64.193 62.300 -0.024 0.000 1.036 141 V CB -0.681 31.181 31.823 0.066 0.000 0.654 141 V HN 0.517 nan 8.190 nan 0.000 0.451 142 Q N 0.122 119.838 119.800 -0.140 0.000 2.020 142 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 142 Q C 2.292 178.202 176.000 -0.150 0.000 0.982 142 Q CA 2.245 57.934 55.803 -0.191 0.000 0.838 142 Q CB -0.362 28.244 28.738 -0.219 0.000 0.899 142 Q HN 0.590 nan 8.270 nan 0.000 0.423 143 A N 0.765 123.523 122.820 -0.104 0.000 1.948 143 A HA -0.194 4.126 4.320 0.001 0.000 0.220 143 A C 2.250 179.803 177.584 -0.052 0.000 1.177 143 A CA 2.037 54.034 52.037 -0.067 0.000 0.636 143 A CB -0.983 17.997 19.000 -0.034 0.000 0.815 143 A HN 0.609 nan 8.150 nan 0.000 0.449 144 A N -0.705 122.087 122.820 -0.046 0.000 1.930 144 A HA 0.128 4.448 4.320 0.001 0.000 0.215 144 A C 2.104 179.655 177.584 -0.056 0.000 1.176 144 A CA 1.210 53.225 52.037 -0.036 0.000 0.632 144 A CB -0.483 18.507 19.000 -0.018 0.000 0.819 144 A HN 0.447 nan 8.150 nan 0.000 0.445 145 L N -0.497 120.682 121.223 -0.073 0.000 2.201 145 L HA -0.133 4.207 4.340 0.001 0.000 0.212 145 L C 2.353 179.239 176.870 0.027 0.000 1.105 145 L CA 0.809 55.632 54.840 -0.029 0.000 0.775 145 L CB -0.389 41.566 42.059 -0.174 0.000 0.913 145 L HN 0.384 nan 8.230 nan 0.000 0.440 146 I N -0.179 120.362 120.570 -0.047 0.000 2.163 146 I HA -0.316 3.854 4.170 0.001 0.000 0.240 146 I C 2.675 178.790 176.117 -0.004 0.000 1.081 146 I CA 1.283 62.565 61.300 -0.030 0.000 1.353 146 I CB -0.222 37.737 38.000 -0.068 0.000 1.054 146 I HN 0.199 nan 8.210 nan 0.000 0.407 147 K N 1.321 121.706 120.400 -0.026 0.000 2.059 147 K HA -0.233 4.088 4.320 0.001 0.000 0.212 147 K C 2.029 178.593 176.600 -0.061 0.000 1.050 147 K CA 1.870 58.140 56.287 -0.030 0.000 0.927 147 K CB -0.163 32.318 32.500 -0.031 0.000 0.714 147 K HN 0.246 nan 8.250 nan 0.000 0.447 148 I N -0.668 119.826 120.570 -0.126 0.000 2.233 148 I HA -0.223 3.948 4.170 0.001 0.000 0.243 148 I C 1.457 177.371 176.117 -0.340 0.000 1.093 148 I CA 1.105 62.237 61.300 -0.280 0.000 1.380 148 I CB -0.012 37.702 38.000 -0.477 0.000 1.067 148 I HN 0.185 nan 8.210 nan 0.000 0.413 149 Y N 0.192 120.498 120.300 0.010 0.000 2.481 149 Y HA 0.210 4.761 4.550 0.001 0.000 0.258 149 Y C 0.548 176.492 175.900 0.074 0.000 1.103 149 Y CA -0.589 57.536 58.100 0.043 0.000 1.287 149 Y CB -0.024 38.457 38.460 0.035 0.000 1.108 149 Y HN -0.100 nan 8.280 nan 0.000 0.529 150 K N 0.315 120.822 120.400 0.177 0.000 3.730 150 K HA -0.190 4.130 4.320 0.001 0.000 0.276 150 K C -2.816 173.921 176.600 0.228 0.000 0.904 150 K CA -0.120 56.271 56.287 0.173 0.000 0.741 150 K CB -1.342 31.262 32.500 0.173 0.000 1.542 150 K HN 0.218 nan 8.250 nan 0.000 0.446 151 P HA -0.099 nan 4.420 nan 0.000 0.266 151 P C 0.865 178.128 177.300 -0.062 0.000 1.195 151 P CA -0.239 62.874 63.100 0.022 0.000 0.768 151 P CB 0.572 32.233 31.700 -0.066 0.000 0.838 152 L N 3.196 124.252 121.223 -0.279 0.000 2.046 152 L HA -0.089 4.251 4.340 0.001 0.000 0.208 152 L C 1.395 178.304 176.870 0.065 0.000 1.077 152 L CA 1.902 56.467 54.840 -0.459 0.000 0.747 152 L CB -0.871 40.783 42.059 -0.675 0.000 0.896 152 L HN 0.381 nan 8.230 nan 0.000 0.432 153 W N -0.083 121.210 121.300 -0.013 0.000 2.518 153 W HA 0.010 4.670 4.660 0.000 0.000 0.273 153 W C 2.292 178.936 176.519 0.208 0.000 1.247 153 W CA 0.825 58.262 57.345 0.152 0.000 1.288 153 W CB -1.331 28.240 29.460 0.184 0.000 1.107 153 W HN 0.320 nan 8.180 nan 0.000 0.586 154 N N -0.747 118.160 118.700 0.345 0.000 2.250 154 N HA -0.115 4.625 4.740 0.001 0.000 0.181 154 N C 1.753 177.350 175.510 0.145 0.000 1.017 154 N CA 2.410 55.578 53.050 0.196 0.000 0.866 154 N CB -0.514 37.976 38.487 0.006 0.000 0.985 154 N HN 0.072 nan 8.380 nan 0.000 0.429 155 T N -3.830 110.796 114.554 0.121 0.000 3.010 155 T HA 0.313 4.663 4.350 0.001 0.000 0.257 155 T C 1.164 175.930 174.700 0.109 0.000 1.020 155 T CA -0.039 62.123 62.100 0.104 0.000 0.938 155 T CB 0.181 69.114 68.868 0.107 0.000 1.049 155 T HN -0.086 nan 8.240 nan 0.000 0.522 156 V N 0.126 120.106 119.914 0.111 0.000 3.278 156 V HA 0.362 4.482 4.120 0.001 0.000 0.215 156 V C 0.731 176.919 176.094 0.156 0.000 1.287 156 V CA -0.118 62.249 62.300 0.111 0.000 1.302 156 V CB 0.857 32.707 31.823 0.044 0.000 1.228 156 V HN 0.265 nan 8.190 nan 0.000 0.523 157 V N 4.396 124.443 119.914 0.222 0.000 2.154 157 V HA 0.292 4.413 4.120 0.001 0.000 0.265 157 V C -0.349 175.907 176.094 0.270 0.000 1.293 157 V CA -0.648 61.804 62.300 0.253 0.000 1.205 157 V CB -0.378 31.648 31.823 0.339 0.000 1.306 157 V HN 0.705 nan 8.190 nan 0.000 0.479 158 D N 1.393 121.927 120.400 0.222 0.000 2.423 158 D HA 0.598 5.238 4.640 0.001 0.000 0.255 158 D C 1.172 177.596 176.300 0.207 0.000 1.174 158 D CA 0.125 54.257 54.000 0.219 0.000 1.008 158 D CB 1.440 42.352 40.800 0.186 0.000 1.101 158 D HN 0.420 nan 8.370 nan 0.000 0.516 159 G N -1.263 107.633 108.800 0.161 0.000 2.316 159 G HA2 -0.293 3.668 3.960 0.001 0.000 0.203 159 G HA3 -0.293 3.668 3.960 0.001 0.000 0.203 159 G C 0.674 175.564 174.900 -0.018 0.000 0.999 159 G CA 0.119 45.307 45.100 0.146 0.000 0.649 159 G HN 0.444 nan 8.290 nan 0.000 0.489 160 F N 2.771 122.426 119.950 -0.492 0.000 2.250 160 F HA 0.180 4.707 4.527 0.001 0.000 0.301 160 F C 2.148 177.580 175.800 -0.613 0.000 1.077 160 F CA 2.447 59.758 58.000 -1.148 0.000 1.348 160 F CB -0.237 37.825 39.000 -1.564 0.000 1.040 160 F HN 0.209 nan 8.300 nan 0.000 0.509 161 G N -0.264 108.336 108.800 -0.333 0.000 2.985 161 G HA2 -0.044 3.917 3.960 0.001 0.000 0.209 161 G HA3 -0.044 3.917 3.960 0.001 0.000 0.209 161 G C 0.133 174.898 174.900 -0.225 0.000 1.165 161 G CA -0.404 44.565 45.100 -0.219 0.000 0.776 161 G HN 0.324 nan 8.290 nan 0.000 0.541 162 N N 0.435 119.039 118.700 -0.161 0.000 2.497 162 N HA 0.216 4.957 4.740 0.001 0.000 0.268 162 N C 0.037 175.467 175.510 -0.133 0.000 1.171 162 N CA -0.156 52.821 53.050 -0.121 0.000 0.948 162 N CB 0.629 39.163 38.487 0.078 0.000 1.069 162 N HN 0.403 nan 8.380 nan 0.000 0.460 163 H N 0.113 119.045 119.070 -0.230 0.000 2.548 163 H HA 0.107 4.664 4.556 0.001 0.000 0.366 163 H C 0.371 175.271 175.328 -0.712 0.000 1.433 163 H CA -0.665 55.192 56.048 -0.318 0.000 1.443 163 H CB 0.610 30.217 29.762 -0.258 0.000 1.594 163 H HN 0.402 nan 8.280 nan 0.000 0.608 164 T N 2.701 116.796 114.554 -0.766 0.000 2.891 164 T HA -0.070 4.280 4.350 0.001 0.000 0.296 164 T C -1.500 172.723 174.700 -0.795 0.000 1.025 164 T CA -0.806 60.512 62.100 -1.303 0.000 1.149 164 T CB 0.329 68.809 68.868 -0.646 0.000 1.007 164 T HN 0.511 nan 8.240 nan 0.000 0.528 165 P HA 0.088 nan 4.420 nan 0.000 0.219 165 P C 0.926 178.099 177.300 -0.212 0.000 1.150 165 P CA 1.216 64.089 63.100 -0.379 0.000 0.814 165 P CB -0.174 31.373 31.700 -0.255 0.000 0.787 166 G N -0.903 107.782 108.800 -0.191 0.000 2.795 166 G HA2 0.061 4.021 3.960 0.001 0.000 0.664 166 G HA3 0.061 4.021 3.960 0.001 0.000 0.664 166 G C 0.098 175.008 174.900 0.016 0.000 1.381 166 G CA -0.718 44.334 45.100 -0.079 0.000 0.853 166 G HN 0.369 nan 8.290 nan 0.000 0.545 167 A N -0.468 122.376 122.820 0.041 0.000 2.364 167 A HA 0.762 5.083 4.320 0.001 0.000 0.258 167 A C 2.363 180.008 177.584 0.102 0.000 1.131 167 A CA 2.506 54.603 52.037 0.101 0.000 0.800 167 A CB -0.273 18.756 19.000 0.049 0.000 1.086 167 A HN 3.062 nan 8.150 nan 0.000 0.508 168 G N -0.654 108.241 108.800 0.159 0.000 2.900 168 G HA2 -0.285 3.675 3.960 0.001 0.000 0.223 168 G HA3 -0.285 3.675 3.960 0.001 0.000 0.223 168 G C 0.870 175.822 174.900 0.086 0.000 1.293 168 G CA 0.715 45.876 45.100 0.100 0.000 0.792 168 G HN 0.870 nan 8.290 nan 0.000 0.527 169 R N 0.481 121.028 120.500 0.078 0.000 2.613 169 R HA 0.350 4.691 4.340 0.001 0.000 0.361 169 R C 1.733 178.019 176.300 -0.024 0.000 1.072 169 R CA 0.378 56.471 56.100 -0.012 0.000 1.089 169 R CB -0.136 30.146 30.300 -0.031 0.000 1.343 169 R HN 0.584 nan 8.270 nan 0.000 0.571 170 F N -1.168 118.797 119.950 0.025 0.000 2.699 170 F HA 0.221 4.749 4.527 0.001 0.000 0.298 170 F C 1.477 177.312 175.800 0.059 0.000 1.154 170 F CA 0.292 58.323 58.000 0.051 0.000 1.457 170 F CB 0.074 39.101 39.000 0.044 0.000 1.106 170 F HN -0.130 nan 8.300 nan 0.000 0.585 171 A N 0.490 122.857 122.820 -0.754 0.000 2.308 171 A HA 0.147 4.467 4.320 0.001 0.000 0.217 171 A C 1.149 178.595 177.584 -0.230 0.000 1.216 171 A CA -0.298 51.350 52.037 -0.648 0.000 0.864 171 A CB -0.531 17.950 19.000 -0.865 0.000 0.902 171 A HN 0.612 nan 8.150 nan 0.000 0.499 172 Q N -0.424 119.297 119.800 -0.132 0.000 2.443 172 Q HA 0.605 4.945 4.340 0.001 0.000 0.232 172 Q C 0.176 176.203 176.000 0.045 0.000 1.026 172 Q CA -0.184 55.602 55.803 -0.028 0.000 0.924 172 Q CB 0.548 29.287 28.738 0.001 0.000 1.256 172 Q HN 0.235 nan 8.270 nan 0.000 0.519 173 A N 1.282 124.145 122.820 0.071 0.000 2.371 173 A HA 0.202 4.522 4.320 0.001 0.000 0.257 173 A C -0.009 177.679 177.584 0.173 0.000 1.089 173 A CA -0.506 51.606 52.037 0.126 0.000 0.794 173 A CB 0.377 19.453 19.000 0.126 0.000 1.029 173 A HN 0.758 nan 8.150 nan 0.000 0.488 174 K N 1.258 121.782 120.400 0.207 0.000 2.440 174 K HA 0.145 4.465 4.320 0.001 0.000 0.270 174 K C 0.613 177.299 176.600 0.145 0.000 0.980 174 K CA 0.494 56.882 56.287 0.167 0.000 0.953 174 K CB 0.273 32.833 32.500 0.100 0.000 0.925 174 K HN 0.873 nan 8.250 nan 0.000 0.497 175 S N 2.225 118.011 115.700 0.142 0.000 2.632 175 S HA 0.076 4.546 4.470 0.001 0.000 0.271 175 S C 0.504 175.161 174.600 0.095 0.000 1.260 175 S CA -0.583 57.706 58.200 0.148 0.000 1.010 175 S CB 1.263 64.587 63.200 0.207 0.000 0.965 175 S HN 0.641 nan 8.310 nan 0.000 0.534 176 D N 0.718 121.183 120.400 0.108 0.000 2.106 176 D HA -0.135 4.506 4.640 0.001 0.000 0.191 176 D C 1.315 177.647 176.300 0.054 0.000 0.997 176 D CA 1.576 55.619 54.000 0.071 0.000 0.834 176 D CB -0.512 40.353 40.800 0.107 0.000 0.956 176 D HN 0.821 nan 8.370 nan 0.000 0.448 177 W N 2.086 123.348 121.300 -0.062 0.000 2.302 177 W HA -0.210 4.451 4.660 0.001 0.000 0.320 177 W C 1.914 178.360 176.519 -0.121 0.000 1.241 177 W CA 1.932 59.205 57.345 -0.121 0.000 1.264 177 W CB -0.161 29.197 29.460 -0.169 0.000 1.154 177 W HN -0.053 nan 8.180 nan 0.000 0.483 178 D N -0.422 120.067 120.400 0.149 0.000 2.144 178 D HA -0.204 4.436 4.640 0.001 0.000 0.199 178 D C 2.265 178.425 176.300 -0.234 0.000 0.984 178 D CA 2.030 55.999 54.000 -0.052 0.000 0.834 178 D CB -0.811 39.961 40.800 -0.046 0.000 0.955 178 D HN 0.313 nan 8.370 nan 0.000 0.465 179 V N 1.493 121.266 119.914 -0.235 0.000 2.515 179 V HA -0.168 3.952 4.120 0.001 0.000 0.250 179 V C 2.112 178.012 176.094 -0.322 0.000 1.058 179 V CA 1.380 63.495 62.300 -0.308 0.000 1.064 179 V CB -0.391 31.181 31.823 -0.417 0.000 0.675 179 V HN 0.209 nan 8.190 nan 0.000 0.461 180 I N -2.018 118.300 120.570 -0.420 0.000 3.462 180 I HA 0.243 4.413 4.170 0.001 0.000 0.290 180 I C 1.148 176.746 176.117 -0.865 0.000 1.236 180 I CA 0.821 61.775 61.300 -0.576 0.000 1.418 180 I CB -0.232 37.458 38.000 -0.518 0.000 1.102 180 I HN 0.284 nan 8.210 nan 0.000 0.441 181 H N 3.328 121.978 119.070 -0.700 0.000 2.355 181 H HA 0.456 5.013 4.556 0.001 0.000 0.232 181 H C -2.499 172.469 175.328 -0.600 0.000 1.422 181 H CA -2.120 53.427 56.048 -0.835 0.000 1.261 181 H CB -0.320 28.523 29.762 -1.533 0.000 1.595 181 H HN 0.259 nan 8.280 nan 0.000 0.529 182 P HA 0.136 nan 4.420 nan 0.000 0.269 182 P C 0.572 177.793 177.300 -0.133 0.000 1.215 182 P CA 0.010 62.998 63.100 -0.186 0.000 0.780 182 P CB 1.359 32.969 31.700 -0.150 0.000 0.898 183 G N 1.730 110.474 108.800 -0.093 0.000 2.782 183 G HA2 0.392 4.352 3.960 0.001 0.000 0.280 183 G HA3 0.392 4.352 3.960 0.001 0.000 0.280 183 G C -0.656 174.172 174.900 -0.120 0.000 1.526 183 G CA -0.650 44.380 45.100 -0.116 0.000 1.083 183 G HN 0.260 nan 8.290 nan 0.000 0.552 184 R N 1.729 122.103 120.500 -0.210 0.000 2.347 184 R HA 0.211 4.551 4.340 0.001 0.000 0.304 184 R C 0.906 176.987 176.300 -0.364 0.000 1.072 184 R CA -0.261 55.635 56.100 -0.339 0.000 0.980 184 R CB 1.295 31.162 30.300 -0.722 0.000 0.986 184 R HN 0.580 nan 8.270 nan 0.000 0.448 185 E N 3.011 123.111 120.200 -0.166 0.000 2.160 185 E HA -0.226 4.124 4.350 0.001 0.000 0.195 185 E C 1.358 177.948 176.600 -0.017 0.000 0.991 185 E CA 1.696 58.059 56.400 -0.061 0.000 0.810 185 E CB 0.003 29.716 29.700 0.021 0.000 0.742 185 E HN 0.741 nan 8.360 nan 0.000 0.466 186 W N -0.378 120.940 121.300 0.030 0.000 2.467 186 W HA 0.122 4.782 4.660 0.000 0.000 0.275 186 W C 1.724 178.274 176.519 0.052 0.000 1.239 186 W CA 0.604 57.970 57.345 0.035 0.000 1.266 186 W CB -0.516 28.958 29.460 0.025 0.000 1.112 186 W HN 0.040 nan 8.180 nan 0.000 0.576 187 A N 1.940 124.493 122.820 -0.445 0.000 1.972 187 A HA -0.211 4.109 4.320 0.001 0.000 0.219 187 A C 1.858 179.424 177.584 -0.030 0.000 1.169 187 A CA 1.741 53.556 52.037 -0.370 0.000 0.635 187 A CB -0.849 17.762 19.000 -0.649 0.000 0.810 187 A HN 0.457 nan 8.150 nan 0.000 0.446 188 E N -0.261 119.920 120.200 -0.032 0.000 2.409 188 E HA -0.116 4.234 4.350 0.001 0.000 0.198 188 E C 1.523 178.179 176.600 0.094 0.000 1.024 188 E CA 0.822 57.237 56.400 0.025 0.000 0.861 188 E CB -0.042 29.661 29.700 0.004 0.000 0.788 188 E HN 0.608 nan 8.360 nan 0.000 0.521 189 K N -0.019 120.475 120.400 0.157 0.000 2.314 189 K HA 0.089 4.409 4.320 0.001 0.000 0.198 189 K C 0.401 177.144 176.600 0.239 0.000 1.045 189 K CA -0.014 56.385 56.287 0.188 0.000 0.988 189 K CB 0.356 32.980 32.500 0.207 0.000 0.783 189 K HN 0.047 nan 8.250 nan 0.000 0.484 190 C N 2.572 122.020 119.300 0.246 0.000 2.651 190 C HA 0.043 4.503 4.460 0.001 0.000 0.410 190 C C 1.836 176.941 174.990 0.192 0.000 1.372 190 C CA -0.264 58.895 59.018 0.234 0.000 1.707 190 C CB -0.224 27.660 27.740 0.240 0.000 2.501 190 C HN 0.488 nan 8.230 nan 0.000 0.598 191 T N 0.039 114.701 114.554 0.181 0.000 3.092 191 T HA 0.237 4.587 4.350 0.001 0.000 0.258 191 T C 0.827 175.572 174.700 0.075 0.000 1.031 191 T CA 0.248 62.436 62.100 0.147 0.000 0.925 191 T CB 0.066 69.064 68.868 0.217 0.000 1.036 191 T HN 0.788 nan 8.240 nan 0.000 0.544 192 G N 0.967 109.803 108.800 0.059 0.000 2.599 192 G HA2 0.474 4.434 3.960 0.001 0.000 0.264 192 G HA3 0.474 4.434 3.960 0.001 0.000 0.264 192 G C -0.481 174.424 174.900 0.009 0.000 1.200 192 G CA -0.565 44.550 45.100 0.024 0.000 0.896 192 G HN 0.318 nan 8.290 nan 0.000 0.536 193 V N 2.626 122.524 119.914 -0.026 0.000 2.387 193 V HA 0.171 4.292 4.120 0.001 0.000 0.260 193 V C 0.513 176.580 176.094 -0.045 0.000 1.054 193 V CA -0.464 61.777 62.300 -0.098 0.000 0.967 193 V CB -0.537 31.244 31.823 -0.071 0.000 1.036 193 V HN 0.893 nan 8.190 nan 0.000 0.481 194 H N 2.478 121.576 119.070 0.046 0.000 2.509 194 H HA 0.544 5.101 4.556 0.001 0.000 0.359 194 H C 0.532 175.897 175.328 0.062 0.000 1.253 194 H CA -0.982 55.098 56.048 0.054 0.000 1.373 194 H CB 0.212 30.007 29.762 0.055 0.000 1.555 194 H HN 0.441 nan 8.280 nan 0.000 0.586 195 S N 0.435 116.338 115.700 0.338 0.000 2.554 195 S HA -0.042 4.428 4.470 0.001 0.000 0.290 195 S C -0.206 174.619 174.600 0.375 0.000 1.309 195 S CA -0.025 58.339 58.200 0.274 0.000 1.047 195 S CB -0.216 63.096 63.200 0.186 0.000 0.828 195 S HN 0.646 nan 8.310 nan 0.000 0.509 196 E N 3.274 123.665 120.200 0.319 0.000 2.200 196 E HA 0.172 4.523 4.350 0.001 0.000 0.283 196 E C -1.707 175.054 176.600 0.268 0.000 1.015 196 E CA -1.874 54.723 56.400 0.327 0.000 0.819 196 E CB 0.624 30.552 29.700 0.380 0.000 1.081 196 E HN 0.257 nan 8.360 nan 0.000 0.397 197 P HA -0.288 nan 4.420 nan 0.000 0.217 197 P C 1.034 178.354 177.300 0.033 0.000 1.162 197 P CA 1.349 64.485 63.100 0.059 0.000 0.901 197 P CB -0.062 31.657 31.700 0.031 0.000 0.793 198 Y N -1.165 119.077 120.300 -0.096 0.000 2.181 198 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 198 Y C 1.971 177.675 175.900 -0.326 0.000 1.179 198 Y CA 1.639 59.576 58.100 -0.272 0.000 1.179 198 Y CB -0.793 37.390 38.460 -0.461 0.000 0.973 198 Y HN -0.147 nan 8.280 nan 0.000 0.519 199 F N -0.918 119.116 119.950 0.141 0.000 2.317 199 F HA -0.038 4.489 4.527 0.001 0.000 0.293 199 F C 2.176 177.985 175.800 0.015 0.000 1.085 199 F CA 0.851 58.905 58.000 0.091 0.000 1.390 199 F CB -0.623 38.471 39.000 0.157 0.000 1.077 199 F HN -0.053 nan 8.300 nan 0.000 0.517 200 I N 0.659 121.338 120.570 0.182 0.000 2.194 200 I HA -0.333 3.837 4.170 0.001 0.000 0.246 200 I C 2.414 178.558 176.117 0.046 0.000 1.093 200 I CA 2.092 63.455 61.300 0.106 0.000 1.355 200 I CB -0.501 37.535 38.000 0.061 0.000 1.046 200 I HN 0.193 nan 8.210 nan 0.000 0.413 201 E N 0.904 121.072 120.200 -0.054 0.000 2.208 201 E HA -0.240 4.111 4.350 0.001 0.000 0.193 201 E C 1.857 178.375 176.600 -0.137 0.000 0.988 201 E CA 1.047 57.387 56.400 -0.100 0.000 0.828 201 E CB -0.243 29.345 29.700 -0.186 0.000 0.763 201 E HN 0.322 nan 8.360 nan 0.000 0.478 202 E N 0.992 121.062 120.200 -0.216 0.000 2.110 202 E HA -0.072 4.278 4.350 0.001 0.000 0.193 202 E C 1.913 178.537 176.600 0.040 0.000 0.988 202 E CA 1.209 57.535 56.400 -0.123 0.000 0.804 202 E CB 0.016 29.669 29.700 -0.078 0.000 0.745 202 E HN 0.315 nan 8.360 nan 0.000 0.458 203 R N -0.374 120.179 120.500 0.088 0.000 2.115 203 R HA 0.014 4.354 4.340 0.001 0.000 0.226 203 R C 2.374 178.752 176.300 0.131 0.000 1.100 203 R CA 1.162 57.334 56.100 0.120 0.000 0.980 203 R CB -0.241 30.137 30.300 0.131 0.000 0.875 203 R HN 0.262 nan 8.270 nan 0.000 0.445 204 I N 0.807 121.457 120.570 0.134 0.000 2.163 204 I HA -0.259 3.911 4.170 0.001 0.000 0.240 204 I C 2.089 178.358 176.117 0.254 0.000 1.081 204 I CA 1.212 62.629 61.300 0.194 0.000 1.353 204 I CB -0.181 37.982 38.000 0.272 0.000 1.054 204 I HN -0.044 nan 8.210 nan 0.000 0.407 205 K N 0.770 121.283 120.400 0.190 0.000 2.059 205 K HA -0.263 4.057 4.320 0.001 0.000 0.212 205 K C 2.124 178.831 176.600 0.178 0.000 1.050 205 K CA 1.699 58.097 56.287 0.185 0.000 0.927 205 K CB -0.382 32.162 32.500 0.074 0.000 0.714 205 K HN 0.272 nan 8.250 nan 0.000 0.447 206 Q N -1.395 118.481 119.800 0.128 0.000 2.050 206 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 206 Q C 1.882 177.923 176.000 0.068 0.000 0.980 206 Q CA 1.819 57.678 55.803 0.094 0.000 0.840 206 Q CB -0.344 28.446 28.738 0.087 0.000 0.898 206 Q HN 0.409 nan 8.270 nan 0.000 0.424 207 Y N -0.272 119.984 120.300 -0.073 0.000 2.132 207 Y HA -0.308 4.243 4.550 0.001 0.000 0.280 207 Y C 1.325 177.046 175.900 -0.297 0.000 1.193 207 Y CA 1.810 59.773 58.100 -0.228 0.000 1.157 207 Y CB -0.136 38.084 38.460 -0.400 0.000 0.966 207 Y HN 0.119 nan 8.280 nan 0.000 0.511 208 F N -0.980 119.032 119.950 0.105 0.000 2.743 208 F HA 0.012 4.539 4.527 0.000 0.000 0.297 208 F C 2.594 178.366 175.800 -0.046 0.000 1.131 208 F CA 0.833 58.826 58.000 -0.011 0.000 1.426 208 F CB -0.514 38.507 39.000 0.034 0.000 1.116 208 F HN 0.167 nan 8.300 nan 0.000 0.583 209 S N -0.203 115.564 115.700 0.112 0.000 2.456 209 S HA 0.131 4.602 4.470 0.001 0.000 0.224 209 S C 1.365 175.972 174.600 0.012 0.000 1.035 209 S CA 0.231 58.469 58.200 0.064 0.000 0.940 209 S CB -0.750 62.486 63.200 0.061 0.000 0.799 209 S HN 0.158 nan 8.310 nan 0.000 0.508 210 K N 0.928 121.312 120.400 -0.027 0.000 2.548 210 K HA 0.479 4.799 4.320 0.001 0.000 0.277 210 K C 0.251 176.825 176.600 -0.043 0.000 1.001 210 K CA 0.964 57.221 56.287 -0.049 0.000 1.102 210 K CB -1.628 30.809 32.500 -0.106 0.000 0.848 210 K HN 1.190 nan 8.250 nan 0.000 0.487 211 S N 0.000 115.684 115.700 -0.026 0.000 2.498 211 S HA 0.000 4.470 4.470 0.001 0.000 0.327 211 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 211 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 211 S HN 0.000 nan 8.310 nan 0.000 0.517