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 2c46_1_B DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQSXXX NKIPPRWLNC PRRGQPVAGR FLPLKTMLGP RYDSQVAEEN DATA SEQUENCE RFHPSMLSNY LKSLKVKMGL LVDLTNTSRF YDRNDIEKEG IKYIKLQCKG DATA SEQUENCE HGECPTTENT ETFIRLCERF NERNXXELIG VHCTHGFNRT GFLICAFLVE DATA SEQUENCE KMDWSIEAAV ATFAQARPPG IYKGDYLKEL FRRYGDIEEA PPPPLLPDWC DATA SEQUENCE FEDDED 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.616 176.600 0.026 0.000 1.382 -6 E CA 0.000 56.413 56.400 0.022 0.000 0.976 -6 E CB 0.000 29.706 29.700 0.010 0.000 0.812 -5 N N 2.623 121.354 118.700 0.051 0.000 2.664 -5 N HA 0.260 4.996 4.740 -0.006 0.000 0.257 -5 N C -0.083 175.471 175.510 0.075 0.000 1.108 -5 N CA -0.467 52.625 53.050 0.069 0.000 0.822 -5 N CB 0.982 39.565 38.487 0.159 0.000 1.199 -5 N HN 0.709 nan 8.380 nan 0.000 0.529 -4 L N 1.842 123.064 121.223 -0.001 0.000 2.456 -4 L HA -0.086 4.250 4.340 -0.006 0.000 0.224 -4 L C 1.730 178.555 176.870 -0.074 0.000 1.148 -4 L CA 0.628 55.448 54.840 -0.033 0.000 0.825 -4 L CB -0.430 41.586 42.059 -0.072 0.000 0.937 -4 L HN 0.532 nan 8.230 nan 0.000 0.450 -3 Y N 0.690 120.851 120.300 -0.232 0.000 2.193 -3 Y HA -0.261 4.285 4.550 -0.007 0.000 0.285 -3 Y C 1.574 177.167 175.900 -0.512 0.000 1.166 -3 Y CA 1.582 59.434 58.100 -0.413 0.000 1.181 -3 Y CB -0.137 37.950 38.460 -0.622 0.000 0.976 -3 Y HN 0.056 nan 8.280 nan 0.000 0.520 -2 F N 0.285 120.183 119.950 -0.088 0.000 2.660 -2 F HA 0.231 4.754 4.527 -0.006 0.000 0.297 -2 F C 0.385 176.105 175.800 -0.135 0.000 1.132 -2 F CA -0.305 57.610 58.000 -0.140 0.000 1.372 -2 F CB 0.034 39.019 39.000 -0.024 0.000 1.003 -2 F HN -0.009 nan 8.300 nan 0.000 0.524 -1 Q N -1.052 118.713 119.800 -0.058 0.000 2.633 -1 Q HA 0.560 4.896 4.340 -0.006 0.000 0.292 -1 Q C -0.230 175.704 176.000 -0.110 0.000 1.089 -1 Q CA -0.639 55.132 55.803 -0.055 0.000 0.811 -1 Q CB 2.087 30.807 28.738 -0.031 0.000 1.472 -1 Q HN -0.015 nan 8.270 nan 0.000 0.464 5 K N 1.170 121.669 120.400 0.164 0.000 2.087 5 K HA 0.594 4.910 4.320 -0.006 0.000 0.255 5 K C 0.501 177.158 176.600 0.095 0.000 0.988 5 K CA -0.820 55.552 56.287 0.141 0.000 0.915 5 K CB 0.424 32.978 32.500 0.091 0.000 1.043 5 K HN 0.371 nan 8.250 nan 0.000 0.457 6 I N 0.446 121.012 120.570 -0.007 0.000 2.882 6 I HA 0.391 4.557 4.170 -0.006 0.000 0.286 6 I C -2.106 173.926 176.117 -0.142 0.000 1.139 6 I CA -1.962 59.188 61.300 -0.251 0.000 1.379 6 I CB 0.393 38.206 38.000 -0.313 0.000 1.410 6 I HN 0.463 nan 8.210 nan 0.000 0.594 7 P HA 0.313 nan 4.420 nan 0.000 0.271 7 P C -2.527 174.848 177.300 0.125 0.000 1.218 7 P CA -0.993 62.070 63.100 -0.062 0.000 0.780 7 P CB -0.270 31.285 31.700 -0.242 0.000 0.901 8 P HA 0.169 nan 4.420 nan 0.000 0.269 8 P C -0.089 177.455 177.300 0.406 0.000 1.215 8 P CA -0.061 63.187 63.100 0.246 0.000 0.780 8 P CB 0.291 32.106 31.700 0.192 0.000 0.898 9 R N -0.906 119.795 120.500 0.336 0.000 3.770 9 R HA -0.222 4.114 4.340 -0.006 0.000 0.305 9 R C 0.388 177.007 176.300 0.533 0.000 1.184 9 R CA 0.768 57.091 56.100 0.373 0.000 0.823 9 R CB -2.253 28.187 30.300 0.235 0.000 1.285 9 R HN 0.584 nan 8.270 nan 0.000 0.499 10 W N -0.026 121.423 121.300 0.248 0.000 2.699 10 W HA 0.263 4.920 4.660 -0.006 0.000 0.265 10 W C 1.648 178.181 176.519 0.023 0.000 1.210 10 W CA 0.347 57.769 57.345 0.129 0.000 1.414 10 W CB -0.005 29.447 29.460 -0.013 0.000 1.043 10 W HN 0.099 nan 8.180 nan 0.000 0.599 11 L N 1.333 122.742 121.223 0.311 0.000 2.079 11 L HA -0.239 4.097 4.340 -0.006 0.000 0.210 11 L C 1.303 178.098 176.870 -0.124 0.000 1.081 11 L CA 1.306 56.244 54.840 0.163 0.000 0.752 11 L CB -0.585 41.597 42.059 0.206 0.000 0.896 11 L HN 0.046 nan 8.230 nan 0.000 0.433 12 N N -1.511 117.139 118.700 -0.083 0.000 2.203 12 N HA 0.050 4.786 4.740 -0.006 0.000 0.207 12 N C -0.040 175.312 175.510 -0.263 0.000 1.130 12 N CA -0.020 52.961 53.050 -0.115 0.000 0.861 12 N CB 0.233 38.738 38.487 0.029 0.000 1.005 12 N HN 0.196 nan 8.380 nan 0.000 0.507 13 C N 4.021 123.012 119.300 -0.515 0.000 2.632 13 C HA 0.261 4.717 4.460 -0.006 0.000 0.415 13 C C -1.926 172.563 174.990 -0.835 0.000 1.332 13 C CA -1.308 57.071 59.018 -1.065 0.000 1.874 13 C CB 0.009 27.102 27.740 -1.077 0.000 2.596 13 C HN 0.247 nan 8.230 nan 0.000 0.590 14 P HA 0.088 nan 4.420 nan 0.000 0.265 14 P C 0.267 177.215 177.300 -0.586 0.000 1.193 14 P CA 0.369 63.165 63.100 -0.506 0.000 0.765 14 P CB 0.472 31.990 31.700 -0.303 0.000 0.823 15 R N 2.426 122.513 120.500 -0.689 0.000 2.080 15 R HA -0.106 4.230 4.340 -0.006 0.000 0.236 15 R C 0.931 176.815 176.300 -0.694 0.000 1.137 15 R CA 1.519 57.020 56.100 -0.997 0.000 0.943 15 R CB -0.178 29.333 30.300 -1.316 0.000 0.846 15 R HN 0.646 nan 8.270 nan 0.000 0.431 16 R N -1.055 119.136 120.500 -0.514 0.000 2.604 16 R HA 0.434 4.770 4.340 -0.006 0.000 0.270 16 R C -0.589 175.525 176.300 -0.310 0.000 1.052 16 R CA -0.598 55.291 56.100 -0.352 0.000 0.902 16 R CB 1.139 31.229 30.300 -0.349 0.000 1.233 16 R HN 0.043 nan 8.270 nan 0.000 0.455 17 G N 1.000 109.650 108.800 -0.251 0.000 2.621 17 G HA2 0.186 4.142 3.960 -0.006 0.000 0.271 17 G HA3 0.186 4.142 3.960 -0.006 0.000 0.271 17 G C -0.535 174.286 174.900 -0.131 0.000 1.236 17 G CA -0.614 44.355 45.100 -0.219 0.000 0.958 17 G HN 0.460 nan 8.290 nan 0.000 0.512 18 Q N -0.054 119.693 119.800 -0.088 0.000 2.394 18 Q HA 0.201 4.537 4.340 -0.006 0.000 0.248 18 Q C -2.127 173.899 176.000 0.043 0.000 0.992 18 Q CA -1.400 54.399 55.803 -0.006 0.000 0.888 18 Q CB 0.791 29.529 28.738 -0.001 0.000 1.257 18 Q HN 0.205 nan 8.270 nan 0.000 0.462 19 P HA 0.014 nan 4.420 nan 0.000 0.268 19 P C -0.676 176.695 177.300 0.119 0.000 1.204 19 P CA 0.011 63.177 63.100 0.110 0.000 0.768 19 P CB 0.464 32.223 31.700 0.098 0.000 0.842 20 V N 3.525 123.540 119.914 0.167 0.000 2.385 20 V HA 0.387 4.503 4.120 -0.006 0.000 0.269 20 V C 0.979 177.197 176.094 0.206 0.000 1.043 20 V CA 0.434 62.858 62.300 0.207 0.000 0.906 20 V CB -0.026 31.962 31.823 0.274 0.000 0.995 20 V HN 0.865 nan 8.190 nan 0.000 0.467 21 A N 4.481 127.436 122.820 0.225 0.000 2.826 21 A HA -0.092 4.224 4.320 -0.006 0.000 0.274 21 A C 1.695 179.369 177.584 0.150 0.000 1.443 21 A CA 1.298 53.487 52.037 0.254 0.000 0.833 21 A CB -1.744 17.399 19.000 0.238 0.000 1.023 21 A HN 2.568 nan 8.150 nan 0.000 0.600 22 G N -2.037 106.827 108.800 0.106 0.000 2.258 22 G HA2 -0.352 3.605 3.960 -0.006 0.000 0.274 22 G HA3 -0.352 3.605 3.960 -0.006 0.000 0.274 22 G C 0.672 175.557 174.900 -0.025 0.000 1.021 22 G CA 1.490 46.619 45.100 0.047 0.000 0.798 22 G HN 1.223 nan 8.290 nan 0.000 0.507 23 R N -2.288 118.168 120.500 -0.074 0.000 2.650 23 R HA 0.331 4.667 4.340 -0.006 0.000 0.212 23 R C -0.130 175.825 176.300 -0.576 0.000 0.904 23 R CA 0.181 56.075 56.100 -0.344 0.000 1.021 23 R CB 0.694 30.714 30.300 -0.468 0.000 1.519 23 R HN 0.285 nan 8.270 nan 0.000 0.639 24 F N 0.717 120.653 119.950 -0.023 0.000 2.551 24 F HA 0.441 4.965 4.527 -0.006 0.000 0.316 24 F C -0.750 175.074 175.800 0.039 0.000 1.089 24 F CA -1.112 56.882 58.000 -0.011 0.000 0.915 24 F CB 1.948 40.948 39.000 -0.000 0.000 1.186 24 F HN -0.229 nan 8.300 nan 0.000 0.456 25 L N 6.494 127.857 121.223 0.233 0.000 2.318 25 L HA 0.628 4.964 4.340 -0.006 0.000 0.277 25 L C -2.660 174.316 176.870 0.177 0.000 1.008 25 L CA -2.024 52.922 54.840 0.176 0.000 0.846 25 L CB 1.291 43.444 42.059 0.157 0.000 1.220 25 L HN 0.193 nan 8.230 nan 0.000 0.423 26 P HA 0.454 nan 4.420 nan 0.000 0.290 26 P C -1.470 175.846 177.300 0.026 0.000 1.276 26 P CA -0.380 62.796 63.100 0.127 0.000 0.808 26 P CB 1.477 33.289 31.700 0.187 0.000 0.966 27 L N 0.398 121.666 121.223 0.076 0.000 2.491 27 L HA 0.694 5.030 4.340 -0.006 0.000 0.254 27 L C -0.046 176.882 176.870 0.096 0.000 1.048 27 L CA -1.445 53.417 54.840 0.037 0.000 0.855 27 L CB 1.529 43.676 42.059 0.147 0.000 1.466 27 L HN 0.227 nan 8.230 nan 0.000 0.409 28 K N -0.761 119.664 120.400 0.041 0.000 2.120 28 K HA 0.336 4.652 4.320 -0.006 0.000 0.245 28 K C 0.061 176.754 176.600 0.156 0.000 1.024 28 K CA -0.443 55.908 56.287 0.106 0.000 0.906 28 K CB 0.911 33.359 32.500 -0.087 0.000 1.051 28 K HN 0.621 nan 8.250 nan 0.000 0.491 29 T N 1.289 115.922 114.554 0.131 0.000 2.934 29 T HA 0.044 4.390 4.350 -0.006 0.000 0.306 29 T C 0.223 174.927 174.700 0.006 0.000 1.042 29 T CA -0.179 61.820 62.100 -0.167 0.000 1.145 29 T CB -0.043 68.819 68.868 -0.011 0.000 0.982 29 T HN 0.474 nan 8.240 nan 0.000 0.544 30 M N 4.069 123.386 119.600 -0.471 0.000 2.226 30 M HA 0.361 4.837 4.480 -0.006 0.000 0.324 30 M C -0.386 175.808 176.300 -0.177 0.000 1.112 30 M CA 0.172 55.126 55.300 -0.577 0.000 1.176 30 M CB 0.507 32.432 32.600 -1.126 0.000 1.430 30 M HN 0.425 nan 8.290 nan 0.000 0.462 31 L N 1.164 122.333 121.223 -0.091 0.000 2.381 31 L HA 0.582 4.918 4.340 -0.006 0.000 0.274 31 L C 0.403 177.391 176.870 0.197 0.000 0.988 31 L CA -0.873 53.940 54.840 -0.045 0.000 0.824 31 L CB 1.732 43.534 42.059 -0.428 0.000 1.263 31 L HN 0.795 nan 8.230 nan 0.000 0.410 32 G N 2.007 110.995 108.800 0.313 0.000 2.651 32 G HA2 0.261 4.217 3.960 -0.006 0.000 0.260 32 G HA3 0.261 4.217 3.960 -0.006 0.000 0.260 32 G C -1.685 173.297 174.900 0.137 0.000 1.216 32 G CA -0.896 44.289 45.100 0.141 0.000 0.913 32 G HN 0.470 nan 8.290 nan 0.000 0.535 33 P HA -0.175 nan 4.420 nan 0.000 0.220 33 P C 1.672 178.972 177.300 0.001 0.000 1.144 33 P CA 0.888 63.876 63.100 -0.186 0.000 0.800 33 P CB -0.008 31.542 31.700 -0.249 0.000 0.772 34 R N -0.104 120.385 120.500 -0.019 0.000 2.154 34 R HA -0.198 4.138 4.340 -0.006 0.000 0.248 34 R C 1.332 177.408 176.300 -0.373 0.000 1.155 34 R CA 1.670 57.584 56.100 -0.311 0.000 0.979 34 R CB -0.966 28.895 30.300 -0.731 0.000 0.869 34 R HN 0.174 nan 8.270 nan 0.000 0.452 35 Y N 0.652 120.966 120.300 0.024 0.000 2.466 35 Y HA 0.108 4.655 4.550 -0.006 0.000 0.272 35 Y C 1.253 177.183 175.900 0.051 0.000 1.169 35 Y CA -0.027 58.082 58.100 0.015 0.000 1.285 35 Y CB 0.217 38.665 38.460 -0.019 0.000 1.078 35 Y HN 0.105 nan 8.280 nan 0.000 0.523 36 D N -0.281 120.226 120.400 0.178 0.000 2.182 36 D HA -0.186 4.450 4.640 -0.006 0.000 0.201 36 D C 2.195 178.568 176.300 0.121 0.000 0.986 36 D CA 1.783 55.891 54.000 0.180 0.000 0.847 36 D CB -0.262 40.648 40.800 0.183 0.000 0.942 36 D HN 0.376 nan 8.370 nan 0.000 0.467 37 S N -0.439 115.309 115.700 0.081 0.000 2.474 37 S HA -0.118 4.348 4.470 -0.006 0.000 0.235 37 S C 1.603 176.248 174.600 0.076 0.000 0.997 37 S CA 0.664 58.901 58.200 0.062 0.000 0.949 37 S CB -0.134 63.085 63.200 0.031 0.000 0.766 37 S HN 0.303 nan 8.310 nan 0.000 0.517 38 Q N 0.078 119.940 119.800 0.104 0.000 2.319 38 Q HA 0.329 4.665 4.340 -0.006 0.000 0.209 38 Q C -0.737 175.333 176.000 0.118 0.000 0.884 38 Q CA 0.047 55.915 55.803 0.108 0.000 0.938 38 Q CB 1.087 29.903 28.738 0.131 0.000 1.098 38 Q HN 0.395 nan 8.270 nan 0.000 0.517 39 V N 1.281 121.276 119.914 0.135 0.000 2.443 39 V HA 0.499 4.615 4.120 -0.006 0.000 0.293 39 V C -0.135 176.038 176.094 0.131 0.000 1.021 39 V CA -0.999 61.395 62.300 0.157 0.000 0.848 39 V CB 1.246 33.189 31.823 0.200 0.000 0.998 39 V HN 0.186 nan 8.190 nan 0.000 0.424 40 A N 2.911 125.797 122.820 0.110 0.000 2.507 40 A HA 0.197 4.513 4.320 -0.006 0.000 0.235 40 A C 1.337 178.964 177.584 0.071 0.000 1.070 40 A CA 0.303 52.387 52.037 0.079 0.000 0.768 40 A CB 0.095 19.131 19.000 0.061 0.000 1.011 40 A HN 1.012 nan 8.150 nan 0.000 0.502 41 E N 0.482 120.713 120.200 0.051 0.000 2.097 41 E HA -0.247 4.099 4.350 -0.006 0.000 0.196 41 E C 1.689 178.296 176.600 0.012 0.000 1.000 41 E CA 1.676 58.094 56.400 0.031 0.000 0.804 41 E CB -0.005 29.710 29.700 0.026 0.000 0.740 41 E HN 0.836 nan 8.360 nan 0.000 0.454 42 E N -0.081 120.126 120.200 0.012 0.000 2.338 42 E HA -0.168 4.178 4.350 -0.006 0.000 0.197 42 E C 0.815 177.404 176.600 -0.019 0.000 1.007 42 E CA 0.742 57.136 56.400 -0.009 0.000 0.849 42 E CB -0.110 29.584 29.700 -0.010 0.000 0.774 42 E HN 0.223 nan 8.360 nan 0.000 0.506 43 N N 0.770 119.481 118.700 0.019 0.000 2.203 43 N HA 0.105 4.841 4.740 -0.006 0.000 0.207 43 N C -0.154 175.431 175.510 0.124 0.000 1.130 43 N CA -0.072 52.996 53.050 0.030 0.000 0.861 43 N CB 0.540 39.079 38.487 0.087 0.000 1.005 43 N HN 0.120 nan 8.380 nan 0.000 0.507 44 R N 0.366 120.921 120.500 0.092 0.000 2.539 44 R HA 0.196 4.532 4.340 -0.006 0.000 0.275 44 R C -0.653 175.747 176.300 0.167 0.000 1.077 44 R CA -0.047 56.123 56.100 0.116 0.000 1.097 44 R CB 0.671 30.896 30.300 -0.125 0.000 1.018 44 R HN -0.069 nan 8.270 nan 0.000 0.483 45 F N 3.274 123.279 119.950 0.092 0.000 2.872 45 F HA 0.260 4.783 4.527 -0.006 0.000 0.363 45 F C -0.738 175.140 175.800 0.130 0.000 1.357 45 F CA -0.760 57.281 58.000 0.068 0.000 1.174 45 F CB -0.026 39.035 39.000 0.102 0.000 1.860 45 F HN 0.565 nan 8.300 nan 0.000 0.615 46 H N 3.546 122.620 119.070 0.007 0.000 2.690 46 H HA 0.147 4.699 4.556 -0.006 0.000 0.365 46 H C -1.570 173.575 175.328 -0.305 0.000 1.142 46 H CA -1.500 54.475 56.048 -0.121 0.000 1.417 46 H CB 0.623 30.372 29.762 -0.021 0.000 1.446 46 H HN 0.196 nan 8.280 nan 0.000 0.599 47 P HA -0.253 nan 4.420 nan 0.000 0.217 47 P C 1.531 178.759 177.300 -0.120 0.000 1.151 47 P CA 2.085 65.011 63.100 -0.290 0.000 0.849 47 P CB 0.113 31.666 31.700 -0.244 0.000 0.787 48 S N -1.379 114.313 115.700 -0.014 0.000 2.400 48 S HA -0.216 4.250 4.470 -0.006 0.000 0.232 48 S C 1.981 176.615 174.600 0.056 0.000 1.025 48 S CA 1.331 59.552 58.200 0.036 0.000 0.993 48 S CB -1.400 61.848 63.200 0.080 0.000 0.808 48 S HN 0.112 nan 8.310 nan 0.000 0.478 49 M N 0.455 120.097 119.600 0.069 0.000 2.175 49 M HA 0.031 4.507 4.480 -0.006 0.000 0.264 49 M C 2.056 178.458 176.300 0.170 0.000 1.063 49 M CA 1.246 56.620 55.300 0.123 0.000 1.119 49 M CB -0.237 32.478 32.600 0.191 0.000 1.377 49 M HN 0.414 nan 8.290 nan 0.000 0.415 50 L N -0.097 121.197 121.223 0.118 0.000 2.017 50 L HA -0.129 4.208 4.340 -0.006 0.000 0.208 50 L C 2.223 179.182 176.870 0.149 0.000 1.073 50 L CA 2.041 56.979 54.840 0.164 0.000 0.745 50 L CB -0.892 41.175 42.059 0.013 0.000 0.894 50 L HN 0.274 nan 8.230 nan 0.000 0.432 51 S N 0.307 116.049 115.700 0.071 0.000 2.370 51 S HA -0.174 4.292 4.470 -0.006 0.000 0.226 51 S C 1.713 176.351 174.600 0.063 0.000 1.033 51 S CA 1.476 59.707 58.200 0.052 0.000 1.011 51 S CB -0.627 62.590 63.200 0.028 0.000 0.852 51 S HN 0.559 nan 8.310 nan 0.000 0.457 52 N N 0.655 119.406 118.700 0.085 0.000 2.166 52 N HA -0.098 4.638 4.740 -0.006 0.000 0.186 52 N C 1.478 177.052 175.510 0.107 0.000 1.019 52 N CA 1.116 54.215 53.050 0.081 0.000 0.856 52 N CB -0.629 37.908 38.487 0.084 0.000 0.993 52 N HN 0.539 nan 8.380 nan 0.000 0.426 53 Y N 1.743 122.059 120.300 0.027 0.000 2.145 53 Y HA -0.053 4.493 4.550 -0.006 0.000 0.286 53 Y C 2.100 178.008 175.900 0.014 0.000 1.145 53 Y CA 1.259 59.370 58.100 0.019 0.000 1.148 53 Y CB -0.564 37.912 38.460 0.028 0.000 0.981 53 Y HN -0.040 nan 8.280 nan 0.000 0.507 54 L N 0.121 121.252 121.223 -0.153 0.000 2.083 54 L HA -0.244 4.092 4.340 -0.006 0.000 0.209 54 L C 2.410 179.166 176.870 -0.190 0.000 1.083 54 L CA 1.740 56.432 54.840 -0.247 0.000 0.752 54 L CB -0.504 41.512 42.059 -0.072 0.000 0.899 54 L HN 0.192 nan 8.230 nan 0.000 0.433 55 K N -0.490 119.850 120.400 -0.099 0.000 2.057 55 K HA -0.145 4.171 4.320 -0.006 0.000 0.206 55 K C 2.379 178.929 176.600 -0.084 0.000 1.050 55 K CA 1.460 57.706 56.287 -0.068 0.000 0.935 55 K CB -0.266 32.220 32.500 -0.024 0.000 0.715 55 K HN 0.199 nan 8.250 nan 0.000 0.439 56 S N 1.544 117.192 115.700 -0.087 0.000 2.374 56 S HA -0.153 4.313 4.470 -0.006 0.000 0.227 56 S C 1.901 176.425 174.600 -0.127 0.000 1.037 56 S CA 1.121 59.277 58.200 -0.073 0.000 1.024 56 S CB -0.305 62.893 63.200 -0.003 0.000 0.861 56 S HN 0.247 nan 8.310 nan 0.000 0.456 57 L N 0.571 121.641 121.223 -0.256 0.000 2.395 57 L HA 0.131 4.468 4.340 -0.006 0.000 0.218 57 L C 1.751 178.541 176.870 -0.133 0.000 1.130 57 L CA 0.810 55.514 54.840 -0.227 0.000 0.826 57 L CB -1.292 40.548 42.059 -0.364 0.000 0.941 57 L HN 0.596 nan 8.230 nan 0.000 0.451 58 K N 0.238 120.569 120.400 -0.115 0.000 3.150 58 K HA -0.098 4.219 4.320 -0.006 0.000 0.267 58 K C -0.431 176.125 176.600 -0.073 0.000 1.028 58 K CA 1.098 57.341 56.287 -0.074 0.000 0.753 58 K CB -2.891 29.580 32.500 -0.049 0.000 1.288 58 K HN 0.161 nan 8.250 nan 0.000 0.473 59 V N -0.121 119.735 119.914 -0.097 0.000 3.007 59 V HA 0.603 4.719 4.120 -0.006 0.000 0.311 59 V C 0.061 176.113 176.094 -0.069 0.000 1.120 59 V CA -1.359 60.893 62.300 -0.079 0.000 0.980 59 V CB 2.247 34.013 31.823 -0.094 0.000 1.033 59 V HN 0.466 nan 8.190 nan 0.000 0.429 60 K N 2.744 123.121 120.400 -0.040 0.000 2.138 60 K HA 0.623 4.939 4.320 -0.006 0.000 0.263 60 K C -0.701 175.888 176.600 -0.018 0.000 0.965 60 K CA -0.576 55.699 56.287 -0.020 0.000 0.868 60 K CB 2.062 34.563 32.500 0.003 0.000 1.083 60 K HN 0.656 nan 8.250 nan 0.000 0.443 61 M N 2.123 121.714 119.600 -0.015 0.000 2.129 61 M HA 0.214 4.690 4.480 -0.006 0.000 0.348 61 M C 0.615 176.899 176.300 -0.028 0.000 1.116 61 M CA -0.014 55.268 55.300 -0.030 0.000 1.022 61 M CB 1.216 33.806 32.600 -0.016 0.000 1.599 61 M HN 0.848 nan 8.290 nan 0.000 0.449 62 G N 4.932 113.698 108.800 -0.057 0.000 2.453 62 G HA2 0.151 4.107 3.960 -0.006 0.000 0.215 62 G HA3 0.151 4.107 3.960 -0.006 0.000 0.215 62 G C -0.232 174.468 174.900 -0.334 0.000 1.147 62 G CA 0.233 45.347 45.100 0.024 0.000 0.802 62 G HN 0.521 nan 8.290 nan 0.000 0.535 63 L N -0.573 120.327 121.223 -0.540 0.000 2.513 63 L HA 0.694 5.031 4.340 -0.006 0.000 0.261 63 L C -2.009 174.690 176.870 -0.285 0.000 0.945 63 L CA -0.976 53.502 54.840 -0.603 0.000 0.848 63 L CB 2.300 43.603 42.059 -1.260 0.000 1.334 63 L HN -0.051 nan 8.230 nan 0.000 0.407 64 L N 5.616 126.756 121.223 -0.138 0.000 2.319 64 L HA 0.710 5.046 4.340 -0.006 0.000 0.281 64 L C -1.248 175.560 176.870 -0.103 0.000 1.005 64 L CA -0.352 54.473 54.840 -0.024 0.000 0.828 64 L CB 1.837 43.975 42.059 0.132 0.000 1.227 64 L HN 0.400 nan 8.230 nan 0.000 0.415 65 V N 4.251 124.124 119.914 -0.068 0.000 2.348 65 V HA 0.309 4.425 4.120 -0.006 0.000 0.270 65 V C -0.336 175.660 176.094 -0.163 0.000 1.037 65 V CA -0.553 61.688 62.300 -0.100 0.000 0.872 65 V CB 0.986 32.843 31.823 0.057 0.000 1.002 65 V HN 0.714 nan 8.190 nan 0.000 0.464 66 D N 4.701 124.917 120.400 -0.307 0.000 2.359 66 D HA 0.317 4.953 4.640 -0.006 0.000 0.230 66 D C 0.542 176.691 176.300 -0.251 0.000 1.118 66 D CA -0.235 53.499 54.000 -0.443 0.000 0.844 66 D CB 1.526 42.211 40.800 -0.191 0.000 1.059 66 D HN 0.440 nan 8.370 nan 0.000 0.493 67 L N 2.822 123.903 121.223 -0.237 0.000 2.607 67 L HA 0.120 4.456 4.340 -0.006 0.000 0.228 67 L C 1.314 178.181 176.870 -0.006 0.000 1.123 67 L CA -0.106 54.686 54.840 -0.081 0.000 0.890 67 L CB -0.258 41.769 42.059 -0.054 0.000 1.103 67 L HN 0.409 nan 8.230 nan 0.000 0.468 68 T N -3.523 111.049 114.554 0.030 0.000 2.828 68 T HA 0.120 4.467 4.350 -0.006 0.000 0.290 68 T C 0.835 175.579 174.700 0.073 0.000 1.019 68 T CA -0.525 61.657 62.100 0.136 0.000 1.031 68 T CB 0.952 70.014 68.868 0.323 0.000 1.001 68 T HN 0.028 nan 8.240 nan 0.000 0.531 69 N N 0.498 119.235 118.700 0.062 0.000 2.279 69 N HA 0.186 4.922 4.740 -0.006 0.000 0.226 69 N C -0.174 175.314 175.510 -0.038 0.000 1.126 69 N CA -0.010 53.048 53.050 0.014 0.000 0.846 69 N CB 0.734 39.233 38.487 0.019 0.000 1.050 69 N HN 0.739 nan 8.380 nan 0.000 0.502 70 T N -0.906 113.597 114.554 -0.085 0.000 2.883 70 T HA 0.277 4.623 4.350 -0.006 0.000 0.301 70 T C 0.299 174.874 174.700 -0.209 0.000 1.158 70 T CA -0.526 61.451 62.100 -0.205 0.000 1.007 70 T CB 1.123 69.735 68.868 -0.427 0.000 1.186 70 T HN 0.028 nan 8.240 nan 0.000 0.499 71 S N 1.873 117.453 115.700 -0.200 0.000 2.568 71 S HA 0.128 4.594 4.470 -0.006 0.000 0.232 71 S C 1.454 175.931 174.600 -0.206 0.000 0.975 71 S CA -0.430 57.655 58.200 -0.192 0.000 0.949 71 S CB -0.245 62.888 63.200 -0.111 0.000 0.829 71 S HN 0.789 nan 8.310 nan 0.000 0.479 72 R N -0.300 120.025 120.500 -0.290 0.000 2.275 72 R HA 0.214 4.551 4.340 -0.006 0.000 0.199 72 R C 0.796 177.173 176.300 0.127 0.000 0.989 72 R CA 0.400 56.414 56.100 -0.143 0.000 1.016 72 R CB -0.577 29.610 30.300 -0.188 0.000 0.918 72 R HN 0.338 nan 8.270 nan 0.000 0.473 73 F N 0.899 120.905 119.950 0.092 0.000 2.187 73 F HA 0.126 4.649 4.527 -0.006 0.000 0.295 73 F C 0.655 176.634 175.800 0.298 0.000 1.091 73 F CA -0.095 57.970 58.000 0.109 0.000 1.308 73 F CB -0.274 38.726 39.000 0.000 0.000 1.030 73 F HN 0.026 nan 8.300 nan 0.000 0.487 74 Y N -2.985 117.390 120.300 0.125 0.000 2.609 74 Y HA 0.499 5.045 4.550 -0.007 0.000 0.336 74 Y C -1.223 174.338 175.900 -0.564 0.000 1.129 74 Y CA -2.679 55.195 58.100 -0.376 0.000 1.040 74 Y CB 0.344 38.653 38.460 -0.253 0.000 1.310 74 Y HN -0.207 nan 8.280 nan 0.000 0.460 75 D N 2.017 121.889 120.400 -0.880 0.000 2.339 75 D HA 0.144 4.780 4.640 -0.006 0.000 0.256 75 D C 1.135 177.279 176.300 -0.259 0.000 1.214 75 D CA -0.200 53.474 54.000 -0.545 0.000 0.877 75 D CB 1.059 41.579 40.800 -0.466 0.000 1.111 75 D HN 0.749 nan 8.370 nan 0.000 0.478 76 R N 3.304 123.564 120.500 -0.400 0.000 2.139 76 R HA -0.255 4.082 4.340 -0.006 0.000 0.243 76 R C 1.488 177.642 176.300 -0.243 0.000 1.145 76 R CA 1.470 57.245 56.100 -0.542 0.000 0.976 76 R CB -0.572 29.066 30.300 -1.104 0.000 0.866 76 R HN 0.333 nan 8.270 nan 0.000 0.449 77 N N 0.887 119.510 118.700 -0.128 0.000 2.289 77 N HA -0.162 4.574 4.740 -0.006 0.000 0.184 77 N C 0.866 176.367 175.510 -0.015 0.000 1.016 77 N CA 1.496 54.523 53.050 -0.039 0.000 0.872 77 N CB -0.173 38.323 38.487 0.015 0.000 0.973 77 N HN 0.233 nan 8.380 nan 0.000 0.433 78 D N -0.374 120.011 120.400 -0.026 0.000 2.263 78 D HA -0.084 4.553 4.640 -0.006 0.000 0.208 78 D C 1.551 177.846 176.300 -0.009 0.000 0.971 78 D CA 0.543 54.529 54.000 -0.024 0.000 0.867 78 D CB 0.077 40.838 40.800 -0.064 0.000 0.929 78 D HN 0.369 nan 8.370 nan 0.000 0.492 79 I N 0.502 121.082 120.570 0.016 0.000 2.429 79 I HA -0.064 4.102 4.170 -0.006 0.000 0.247 79 I C 2.054 178.205 176.117 0.056 0.000 1.099 79 I CA 0.761 62.091 61.300 0.050 0.000 1.422 79 I CB -0.903 37.187 38.000 0.150 0.000 1.112 79 I HN 0.010 nan 8.210 nan 0.000 0.430 80 E N 1.559 121.789 120.200 0.050 0.000 2.106 80 E HA -0.223 4.123 4.350 -0.006 0.000 0.192 80 E C 2.011 178.636 176.600 0.042 0.000 0.984 80 E CA 1.121 57.557 56.400 0.060 0.000 0.806 80 E CB -0.143 29.588 29.700 0.052 0.000 0.750 80 E HN 0.530 nan 8.360 nan 0.000 0.458 81 K N 0.946 121.362 120.400 0.027 0.000 2.281 81 K HA -0.137 4.179 4.320 -0.006 0.000 0.203 81 K C 1.210 177.824 176.600 0.024 0.000 1.046 81 K CA 1.157 57.458 56.287 0.023 0.000 0.938 81 K CB 0.104 32.614 32.500 0.017 0.000 0.737 81 K HN -0.037 nan 8.250 nan 0.000 0.458 82 E N 0.398 120.614 120.200 0.027 0.000 2.476 82 E HA 0.034 4.380 4.350 -0.006 0.000 0.191 82 E C 0.880 177.499 176.600 0.032 0.000 1.064 82 E CA 0.679 57.094 56.400 0.025 0.000 0.866 82 E CB 0.575 30.288 29.700 0.022 0.000 0.952 82 E HN 0.654 nan 8.360 nan 0.000 0.492 83 G N 1.620 110.444 108.800 0.040 0.000 2.141 83 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.242 83 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.242 83 G C 0.296 175.234 174.900 0.063 0.000 0.982 83 G CA 0.026 45.156 45.100 0.049 0.000 0.662 83 G HN 0.282 nan 8.290 nan 0.000 0.527 84 I N 1.038 121.645 120.570 0.061 0.000 2.315 84 I HA 0.276 4.442 4.170 -0.006 0.000 0.291 84 I C 0.815 176.983 176.117 0.084 0.000 1.006 84 I CA -0.718 60.617 61.300 0.058 0.000 1.265 84 I CB 1.425 39.455 38.000 0.049 0.000 1.387 84 I HN 0.088 nan 8.210 nan 0.000 0.475 85 K N 6.547 126.990 120.400 0.071 0.000 2.412 85 K HA 0.051 4.367 4.320 -0.006 0.000 0.281 85 K C -1.227 175.429 176.600 0.094 0.000 1.027 85 K CA -0.030 56.313 56.287 0.094 0.000 0.989 85 K CB 0.524 33.091 32.500 0.113 0.000 0.935 85 K HN 0.499 nan 8.250 nan 0.000 0.475 86 Y N 5.350 125.665 120.300 0.025 0.000 2.341 86 Y HA 0.507 5.053 4.550 -0.006 0.000 0.337 86 Y C -1.108 174.810 175.900 0.029 0.000 1.014 86 Y CA -0.957 57.165 58.100 0.037 0.000 1.111 86 Y CB 0.928 39.429 38.460 0.068 0.000 1.194 86 Y HN 0.598 nan 8.280 nan 0.000 0.462 87 I N 6.768 126.973 120.570 -0.609 0.000 2.607 87 I HA 0.353 4.519 4.170 -0.006 0.000 0.290 87 I C -1.526 174.238 176.117 -0.588 0.000 1.129 87 I CA -0.921 60.108 61.300 -0.452 0.000 1.042 87 I CB 1.475 39.373 38.000 -0.171 0.000 1.242 87 I HN 0.662 nan 8.210 nan 0.000 0.421 88 K N 6.653 126.828 120.400 -0.375 0.000 2.234 88 K HA 0.427 4.743 4.320 -0.006 0.000 0.282 88 K C -1.403 175.139 176.600 -0.097 0.000 1.039 88 K CA -0.550 55.614 56.287 -0.205 0.000 0.928 88 K CB 1.031 33.507 32.500 -0.041 0.000 1.039 88 K HN 0.449 nan 8.250 nan 0.000 0.470 89 L N 5.018 126.199 121.223 -0.070 0.000 2.388 89 L HA 0.270 4.606 4.340 -0.006 0.000 0.267 89 L C -1.204 175.659 176.870 -0.011 0.000 0.995 89 L CA -0.077 54.756 54.840 -0.011 0.000 0.864 89 L CB 1.439 43.525 42.059 0.044 0.000 1.216 89 L HN 0.631 nan 8.230 nan 0.000 0.430 90 Q N 4.215 124.012 119.800 -0.005 0.000 2.314 90 Q HA 0.383 4.719 4.340 -0.006 0.000 0.257 90 Q C -0.568 175.428 176.000 -0.006 0.000 0.975 90 Q CA -0.381 55.420 55.803 -0.003 0.000 0.933 90 Q CB 1.135 29.874 28.738 0.002 0.000 1.195 90 Q HN 0.696 nan 8.270 nan 0.000 0.426 91 C N 2.481 121.772 119.300 -0.016 0.000 2.362 91 C HA 0.322 4.779 4.460 -0.006 0.000 0.363 91 C C 0.570 175.540 174.990 -0.033 0.000 1.220 91 C CA -0.973 58.023 59.018 -0.037 0.000 2.379 91 C CB 0.711 28.407 27.740 -0.073 0.000 2.351 91 C HN 0.651 nan 8.230 nan 0.000 0.582 92 K N 1.130 121.501 120.400 -0.049 0.000 2.524 92 K HA 0.193 4.509 4.320 -0.006 0.000 0.279 92 K C 0.634 177.219 176.600 -0.025 0.000 0.993 92 K CA 0.412 56.676 56.287 -0.039 0.000 1.030 92 K CB 0.279 32.746 32.500 -0.055 0.000 0.891 92 K HN 0.967 nan 8.250 nan 0.000 0.488 93 G N -0.669 108.128 108.800 -0.006 0.000 2.641 93 G HA2 0.378 4.334 3.960 -0.006 0.000 0.239 93 G HA3 0.378 4.334 3.960 -0.006 0.000 0.239 93 G C 0.137 175.045 174.900 0.014 0.000 1.402 93 G CA 0.518 45.624 45.100 0.011 0.000 1.046 93 G HN 1.034 nan 8.290 nan 0.000 0.565 94 H N -2.245 116.838 119.070 0.021 0.000 2.770 94 H HA 0.156 4.708 4.556 -0.006 0.000 0.309 94 H C 2.638 177.981 175.328 0.025 0.000 1.206 94 H CA 1.234 57.294 56.048 0.020 0.000 1.147 94 H CB -1.622 28.147 29.762 0.012 0.000 1.422 94 H HN 2.753 nan 8.280 nan 0.000 0.420 95 G N -1.296 107.525 108.800 0.036 0.000 2.189 95 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.267 95 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.267 95 G C 0.200 175.158 174.900 0.097 0.000 0.975 95 G CA 0.905 46.035 45.100 0.050 0.000 0.644 95 G HN 1.393 nan 8.290 nan 0.000 0.537 96 E N -0.141 120.089 120.200 0.050 0.000 2.383 96 E HA 0.350 4.696 4.350 -0.006 0.000 0.264 96 E C 0.851 177.403 176.600 -0.080 0.000 1.050 96 E CA -0.274 56.125 56.400 -0.001 0.000 0.896 96 E CB 0.626 30.299 29.700 -0.046 0.000 0.982 96 E HN 0.296 nan 8.360 nan 0.000 0.424 97 C N 4.179 123.315 119.300 -0.272 0.000 2.634 97 C HA 0.072 4.528 4.460 -0.006 0.000 0.417 97 C C -1.872 172.673 174.990 -0.743 0.000 1.334 97 C CA -1.150 57.340 59.018 -0.881 0.000 1.829 97 C CB -1.029 26.243 27.740 -0.779 0.000 2.665 97 C HN 0.550 nan 8.230 nan 0.000 0.614 98 P HA 0.076 nan 4.420 nan 0.000 0.264 98 P C 0.341 177.430 177.300 -0.351 0.000 1.183 98 P CA 0.546 63.305 63.100 -0.569 0.000 0.763 98 P CB 0.285 31.646 31.700 -0.564 0.000 0.807 99 T N -1.017 113.437 114.554 -0.168 0.000 2.754 99 T HA 0.102 4.448 4.350 -0.006 0.000 0.286 99 T C 1.580 176.278 174.700 -0.004 0.000 0.997 99 T CA 0.285 62.339 62.100 -0.077 0.000 0.982 99 T CB -0.163 68.675 68.868 -0.051 0.000 1.027 99 T HN 0.481 nan 8.240 nan 0.000 0.529 100 T N -1.561 112.999 114.554 0.010 0.000 2.833 100 T HA -0.107 4.239 4.350 -0.006 0.000 0.269 100 T C 1.581 176.309 174.700 0.045 0.000 1.054 100 T CA 1.347 63.469 62.100 0.037 0.000 1.135 100 T CB -0.601 68.278 68.868 0.019 0.000 0.869 100 T HN 0.698 nan 8.240 nan 0.000 0.466 101 E N 1.812 122.028 120.200 0.027 0.000 2.031 101 E HA -0.048 4.298 4.350 -0.006 0.000 0.193 101 E C 2.297 178.926 176.600 0.048 0.000 0.994 101 E CA 1.436 57.855 56.400 0.032 0.000 0.800 101 E CB -0.439 29.271 29.700 0.017 0.000 0.752 101 E HN 0.704 nan 8.360 nan 0.000 0.447 102 N N -0.400 118.320 118.700 0.033 0.000 2.061 102 N HA -0.178 4.558 4.740 -0.006 0.000 0.193 102 N C 1.691 177.266 175.510 0.108 0.000 1.030 102 N CA 1.691 54.767 53.050 0.044 0.000 0.856 102 N CB -0.200 38.277 38.487 -0.017 0.000 1.023 102 N HN 0.111 nan 8.380 nan 0.000 0.424 103 T N 0.598 115.225 114.554 0.121 0.000 2.708 103 T HA -0.179 4.167 4.350 -0.006 0.000 0.266 103 T C 1.791 176.617 174.700 0.209 0.000 1.037 103 T CA 1.386 63.597 62.100 0.185 0.000 1.146 103 T CB -0.354 68.632 68.868 0.196 0.000 0.865 103 T HN 0.293 nan 8.240 nan 0.000 0.435 104 E N 1.144 121.430 120.200 0.143 0.000 2.085 104 E HA -0.145 4.201 4.350 -0.006 0.000 0.194 104 E C 2.230 178.907 176.600 0.128 0.000 0.994 104 E CA 1.826 58.297 56.400 0.118 0.000 0.801 104 E CB -0.780 28.966 29.700 0.077 0.000 0.743 104 E HN 0.402 nan 8.360 nan 0.000 0.453 105 T N 0.158 114.789 114.554 0.127 0.000 2.684 105 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 105 T C 1.468 176.261 174.700 0.154 0.000 1.036 105 T CA 1.413 63.582 62.100 0.115 0.000 1.148 105 T CB -0.642 68.283 68.868 0.095 0.000 0.863 105 T HN 0.278 nan 8.240 nan 0.000 0.436 106 F N 1.580 121.566 119.950 0.061 0.000 2.069 106 F HA -0.074 4.449 4.527 -0.006 0.000 0.298 106 F C 2.037 177.927 175.800 0.151 0.000 1.113 106 F CA 1.081 59.125 58.000 0.073 0.000 1.214 106 F CB -0.501 38.532 39.000 0.055 0.000 0.978 106 F HN 0.084 nan 8.300 nan 0.000 0.474 107 I N 0.024 120.775 120.570 0.301 0.000 2.163 107 I HA -0.338 3.828 4.170 -0.006 0.000 0.243 107 I C 2.480 178.696 176.117 0.166 0.000 1.085 107 I CA 1.137 62.612 61.300 0.292 0.000 1.347 107 I CB -0.492 37.633 38.000 0.208 0.000 1.044 107 I HN 0.079 nan 8.210 nan 0.000 0.408 108 R N 0.329 120.889 120.500 0.100 0.000 2.092 108 R HA -0.117 4.219 4.340 -0.006 0.000 0.231 108 R C 2.190 178.520 176.300 0.050 0.000 1.119 108 R CA 1.109 57.250 56.100 0.068 0.000 0.970 108 R CB -1.139 29.193 30.300 0.053 0.000 0.864 108 R HN 0.310 nan 8.270 nan 0.000 0.440 109 L N 0.421 121.650 121.223 0.009 0.000 2.012 109 L HA -0.171 4.165 4.340 -0.006 0.000 0.210 109 L C 2.043 178.911 176.870 -0.002 0.000 1.073 109 L CA 1.811 56.642 54.840 -0.016 0.000 0.748 109 L CB -0.625 41.381 42.059 -0.089 0.000 0.891 109 L HN 0.086 nan 8.230 nan 0.000 0.431 110 C N 0.271 119.506 119.300 -0.109 0.000 2.464 110 C HA -0.030 4.426 4.460 -0.006 0.000 0.278 110 C C 2.578 177.627 174.990 0.098 0.000 1.375 110 C CA 0.530 59.475 59.018 -0.122 0.000 1.761 110 C CB -1.057 26.384 27.740 -0.497 0.000 1.944 110 C HN 0.750 nan 8.230 nan 0.000 0.509 111 E N 1.745 122.065 120.200 0.201 0.000 2.268 111 E HA -0.171 4.175 4.350 -0.006 0.000 0.195 111 E C 2.135 178.786 176.600 0.085 0.000 0.995 111 E CA 1.461 57.982 56.400 0.202 0.000 0.836 111 E CB -0.278 29.515 29.700 0.155 0.000 0.763 111 E HN 0.551 nan 8.360 nan 0.000 0.491 112 R N 1.029 121.563 120.500 0.057 0.000 2.241 112 R HA -0.036 4.300 4.340 -0.006 0.000 0.224 112 R C 1.041 177.176 176.300 -0.274 0.000 1.101 112 R CA 1.396 57.455 56.100 -0.069 0.000 0.995 112 R CB -1.267 29.004 30.300 -0.049 0.000 0.870 112 R HN 0.282 nan 8.270 nan 0.000 0.463 113 F N -0.232 119.674 119.950 -0.073 0.000 2.983 113 F HA 0.359 4.882 4.527 -0.006 0.000 0.307 113 F C 0.865 176.603 175.800 -0.104 0.000 1.218 113 F CA -0.518 57.421 58.000 -0.102 0.000 1.323 113 F CB 0.662 39.573 39.000 -0.148 0.000 0.989 113 F HN 0.117 nan 8.300 nan 0.000 0.509 114 N N -0.791 117.911 118.700 0.002 0.000 2.325 114 N HA 0.026 4.762 4.740 -0.006 0.000 0.220 114 N C 1.675 177.146 175.510 -0.066 0.000 1.176 114 N CA 0.273 53.311 53.050 -0.019 0.000 0.861 114 N CB 0.305 38.806 38.487 0.024 0.000 1.230 114 N HN 0.205 nan 8.380 nan 0.000 0.479 115 E N 0.238 120.385 120.200 -0.089 0.000 2.051 115 E HA 0.037 4.383 4.350 -0.006 0.000 0.189 115 E C 1.792 178.316 176.600 -0.126 0.000 0.979 115 E CA 1.175 57.524 56.400 -0.085 0.000 0.803 115 E CB 0.217 29.878 29.700 -0.065 0.000 0.761 115 E HN 0.298 nan 8.360 nan 0.000 0.451 116 R N 0.320 120.691 120.500 -0.215 0.000 2.397 116 R HA 0.206 4.542 4.340 -0.006 0.000 0.241 116 R C -0.014 176.118 176.300 -0.280 0.000 0.914 116 R CA 0.372 56.334 56.100 -0.229 0.000 1.071 116 R CB -0.401 29.752 30.300 -0.247 0.000 1.116 116 R HN 0.131 nan 8.270 nan 0.000 0.524 121 L N 2.559 123.737 121.223 -0.074 0.000 2.395 121 L HA 0.447 4.783 4.340 -0.006 0.000 0.269 121 L C -0.003 176.764 176.870 -0.172 0.000 1.133 121 L CA -0.354 54.414 54.840 -0.120 0.000 0.812 121 L CB 0.394 42.422 42.059 -0.051 0.000 1.125 121 L HN 0.401 nan 8.230 nan 0.000 0.452 122 I N 1.856 122.273 120.570 -0.256 0.000 2.328 122 I HA 0.249 4.415 4.170 -0.006 0.000 0.287 122 I C 0.776 176.885 176.117 -0.013 0.000 1.012 122 I CA -0.294 60.866 61.300 -0.234 0.000 1.195 122 I CB 1.422 39.208 38.000 -0.356 0.000 1.350 122 I HN 0.594 nan 8.210 nan 0.000 0.464 123 G N 5.694 114.496 108.800 0.004 0.000 2.442 123 G HA2 0.472 4.428 3.960 -0.006 0.000 0.249 123 G HA3 0.472 4.428 3.960 -0.006 0.000 0.249 123 G C -0.547 174.447 174.900 0.156 0.000 1.263 123 G CA -0.117 45.048 45.100 0.108 0.000 0.846 123 G HN 0.382 nan 8.290 nan 0.000 0.555 124 V N 3.236 123.274 119.914 0.207 0.000 2.623 124 V HA 0.501 4.617 4.120 -0.006 0.000 0.304 124 V C -0.644 175.578 176.094 0.214 0.000 1.054 124 V CA -0.863 61.552 62.300 0.192 0.000 0.882 124 V CB 1.554 33.493 31.823 0.194 0.000 1.002 124 V HN 1.191 nan 8.190 nan 0.000 0.424 125 H N 2.460 121.606 119.070 0.126 0.000 2.806 125 H HA 0.827 5.379 4.556 -0.007 0.000 0.367 125 H C -0.160 175.252 175.328 0.139 0.000 1.136 125 H CA -0.500 55.628 56.048 0.134 0.000 1.178 125 H CB 1.439 31.296 29.762 0.159 0.000 1.718 125 H HN 0.782 nan 8.280 nan 0.000 0.540 126 C N 0.943 120.389 119.300 0.243 0.000 2.560 126 C HA 0.542 4.998 4.460 -0.006 0.000 0.359 126 C C 1.720 176.920 174.990 0.350 0.000 2.885 126 C CA 0.193 59.344 59.018 0.221 0.000 1.861 126 C CB 0.806 28.652 27.740 0.176 0.000 2.588 126 C HN 0.918 nan 8.230 nan 0.000 0.397 127 T N 0.434 115.123 114.554 0.224 0.000 2.770 127 T HA -0.073 4.273 4.350 -0.006 0.000 0.263 127 T C 1.302 175.924 174.700 -0.129 0.000 1.039 127 T CA 2.328 64.439 62.100 0.019 0.000 1.142 127 T CB -0.472 68.324 68.868 -0.120 0.000 0.868 127 T HN 0.791 nan 8.240 nan 0.000 0.435 128 H N -0.787 118.476 119.070 0.320 0.000 2.874 128 H HA 0.447 5.000 4.556 -0.005 0.000 0.264 128 H C 1.575 177.083 175.328 0.300 0.000 1.007 128 H CA 0.211 56.437 56.048 0.296 0.000 1.207 128 H CB 0.529 30.559 29.762 0.447 0.000 1.487 128 H HN 0.412 nan 8.280 nan 0.000 0.505 129 G N -0.135 108.885 108.800 0.366 0.000 2.149 129 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.235 129 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.235 129 G C 0.245 175.178 174.900 0.054 0.000 1.018 129 G CA 0.605 45.803 45.100 0.163 0.000 0.728 129 G HN 0.411 nan 8.290 nan 0.000 0.508 130 F N -0.317 119.847 119.950 0.357 0.000 2.532 130 F HA 0.235 4.759 4.527 -0.006 0.000 0.276 130 F C 2.275 178.218 175.800 0.238 0.000 0.911 130 F CA 0.664 58.927 58.000 0.439 0.000 1.196 130 F CB -0.337 38.953 39.000 0.483 0.000 1.087 130 F HN 0.067 nan 8.300 nan 0.000 0.775 131 N N 0.736 119.603 118.700 0.279 0.000 2.124 131 N HA -0.018 4.718 4.740 -0.006 0.000 0.189 131 N C 1.863 177.538 175.510 0.275 0.000 1.050 131 N CA 1.041 54.165 53.050 0.123 0.000 0.848 131 N CB -0.549 37.779 38.487 -0.265 0.000 1.027 131 N HN 0.122 nan 8.380 nan 0.000 0.435 132 R N 0.553 121.201 120.500 0.247 0.000 2.081 132 R HA -0.027 4.309 4.340 -0.006 0.000 0.235 132 R C 2.228 178.513 176.300 -0.024 0.000 1.131 132 R CA 1.461 57.642 56.100 0.134 0.000 0.960 132 R CB -0.619 29.725 30.300 0.073 0.000 0.856 132 R HN 0.264 nan 8.270 nan 0.000 0.436 133 T N -0.020 114.519 114.554 -0.024 0.000 2.635 133 T HA -0.161 4.185 4.350 -0.006 0.000 0.267 133 T C 1.869 176.335 174.700 -0.390 0.000 1.040 133 T CA 1.692 63.717 62.100 -0.124 0.000 1.156 133 T CB -0.553 68.347 68.868 0.053 0.000 0.863 133 T HN 0.564 nan 8.240 nan 0.000 0.430 134 G N 0.234 108.687 108.800 -0.579 0.000 2.404 134 G HA2 -0.146 3.810 3.960 -0.006 0.000 0.215 134 G HA3 -0.146 3.810 3.960 -0.006 0.000 0.215 134 G C 1.367 175.889 174.900 -0.629 0.000 1.174 134 G CA 0.389 44.677 45.100 -1.354 0.000 0.780 134 G HN 0.441 nan 8.290 nan 0.000 0.537 135 F N 1.270 120.985 119.950 -0.391 0.000 2.065 135 F HA -0.079 4.444 4.527 -0.008 0.000 0.298 135 F C 2.501 178.076 175.800 -0.375 0.000 1.112 135 F CA 1.495 59.323 58.000 -0.286 0.000 1.212 135 F CB -0.240 38.614 39.000 -0.243 0.000 0.975 135 F HN 0.043 nan 8.300 nan 0.000 0.476 136 L N -0.447 120.633 121.223 -0.238 0.000 2.093 136 L HA -0.210 4.126 4.340 -0.006 0.000 0.208 136 L C 2.467 178.930 176.870 -0.678 0.000 1.085 136 L CA 1.151 55.620 54.840 -0.618 0.000 0.755 136 L CB -0.624 40.634 42.059 -1.336 0.000 0.904 136 L HN 0.179 nan 8.230 nan 0.000 0.435 137 I N -0.859 119.303 120.570 -0.679 0.000 2.208 137 I HA -0.357 3.809 4.170 -0.006 0.000 0.245 137 I C 2.600 178.457 176.117 -0.433 0.000 1.097 137 I CA 1.215 62.115 61.300 -0.666 0.000 1.363 137 I CB -0.326 37.277 38.000 -0.661 0.000 1.051 137 I HN 0.384 nan 8.210 nan 0.000 0.413 138 C N 0.470 119.522 119.300 -0.412 0.000 2.446 138 C HA -0.090 4.366 4.460 -0.006 0.000 0.277 138 C C 3.172 177.933 174.990 -0.380 0.000 1.275 138 C CA 0.813 59.629 59.018 -0.337 0.000 1.727 138 C CB -1.183 26.370 27.740 -0.310 0.000 2.010 138 C HN 0.599 nan 8.230 nan 0.000 0.486 139 A N -0.207 122.381 122.820 -0.386 0.000 1.902 139 A HA -0.202 4.114 4.320 -0.006 0.000 0.217 139 A C 1.935 179.354 177.584 -0.274 0.000 1.181 139 A CA 1.702 53.512 52.037 -0.379 0.000 0.623 139 A CB -0.844 18.085 19.000 -0.118 0.000 0.818 139 A HN 0.553 nan 8.150 nan 0.000 0.443 140 F N 0.555 120.377 119.950 -0.213 0.000 2.102 140 F HA -0.150 4.373 4.527 -0.007 0.000 0.298 140 F C 1.964 177.639 175.800 -0.209 0.000 1.105 140 F CA 1.804 59.746 58.000 -0.096 0.000 1.239 140 F CB -0.288 38.749 39.000 0.063 0.000 0.991 140 F HN 0.144 nan 8.300 nan 0.000 0.474 141 L N -0.659 120.498 121.223 -0.110 0.000 2.043 141 L HA -0.270 4.066 4.340 -0.006 0.000 0.212 141 L C 2.313 178.965 176.870 -0.364 0.000 1.075 141 L CA 1.279 55.874 54.840 -0.408 0.000 0.752 141 L CB -0.921 40.737 42.059 -0.669 0.000 0.891 141 L HN 0.067 nan 8.230 nan 0.000 0.432 142 V N -0.524 119.166 119.914 -0.372 0.000 2.255 142 V HA -0.223 3.893 4.120 -0.006 0.000 0.243 142 V C 2.348 178.229 176.094 -0.354 0.000 1.038 142 V CA 1.729 63.804 62.300 -0.375 0.000 1.008 142 V CB -0.419 30.971 31.823 -0.723 0.000 0.645 142 V HN 0.417 nan 8.190 nan 0.000 0.449 143 E N -0.198 119.738 120.200 -0.441 0.000 2.106 143 E HA -0.232 4.114 4.350 -0.006 0.000 0.192 143 E C 2.139 178.569 176.600 -0.283 0.000 0.984 143 E CA 1.231 57.455 56.400 -0.293 0.000 0.806 143 E CB 0.012 29.584 29.700 -0.212 0.000 0.750 143 E HN 0.322 nan 8.360 nan 0.000 0.458 144 K N -0.332 119.794 120.400 -0.458 0.000 2.244 144 K HA 0.100 4.416 4.320 -0.006 0.000 0.200 144 K C 1.447 177.859 176.600 -0.314 0.000 1.052 144 K CA 0.573 56.556 56.287 -0.507 0.000 0.980 144 K CB 0.509 32.346 32.500 -1.106 0.000 0.838 144 K HN -0.050 nan 8.250 nan 0.000 0.481 145 M N 0.539 119.980 119.600 -0.265 0.000 2.371 145 M HA 0.156 4.633 4.480 -0.006 0.000 0.246 145 M C -0.314 176.077 176.300 0.152 0.000 1.103 145 M CA 0.312 55.594 55.300 -0.031 0.000 1.010 145 M CB 0.001 32.563 32.600 -0.062 0.000 1.457 145 M HN 0.127 nan 8.290 nan 0.000 0.486 146 D N 0.134 120.565 120.400 0.050 0.000 2.837 146 D HA -0.188 4.448 4.640 -0.006 0.000 0.230 146 D C -0.988 175.435 176.300 0.205 0.000 1.152 146 D CA 0.513 54.563 54.000 0.083 0.000 0.736 146 D CB -0.679 40.154 40.800 0.054 0.000 1.084 146 D HN 0.251 nan 8.370 nan 0.000 0.429 147 W N 1.128 122.378 121.300 -0.084 0.000 2.150 147 W HA 0.337 4.992 4.660 -0.007 0.000 0.341 147 W C 1.243 177.703 176.519 -0.098 0.000 1.276 147 W CA -0.408 56.896 57.345 -0.068 0.000 1.238 147 W CB 0.067 29.497 29.460 -0.049 0.000 1.128 147 W HN 0.101 nan 8.180 nan 0.000 0.581 148 S N 1.733 117.495 115.700 0.103 0.000 2.572 148 S HA 0.021 4.488 4.470 -0.006 0.000 0.279 148 S C 0.807 175.417 174.600 0.016 0.000 1.341 148 S CA -0.580 57.635 58.200 0.024 0.000 1.043 148 S CB 0.836 64.032 63.200 -0.006 0.000 0.887 148 S HN 0.439 nan 8.310 nan 0.000 0.516 149 I N 1.688 122.184 120.570 -0.123 0.000 2.394 149 I HA -0.058 4.108 4.170 -0.006 0.000 0.251 149 I C 2.046 178.053 176.117 -0.183 0.000 1.136 149 I CA 1.491 62.639 61.300 -0.253 0.000 1.425 149 I CB -0.790 36.904 38.000 -0.510 0.000 1.079 149 I HN 0.850 nan 8.210 nan 0.000 0.425 150 E N 0.747 120.890 120.200 -0.095 0.000 2.058 150 E HA -0.208 4.138 4.350 -0.006 0.000 0.194 150 E C 2.278 178.972 176.600 0.156 0.000 0.997 150 E CA 1.763 58.253 56.400 0.150 0.000 0.801 150 E CB -0.596 29.207 29.700 0.172 0.000 0.746 150 E HN 0.603 nan 8.360 nan 0.000 0.450 151 A N 0.854 123.746 122.820 0.120 0.000 1.898 151 A HA -0.010 4.306 4.320 -0.006 0.000 0.216 151 A C 2.363 180.155 177.584 0.347 0.000 1.181 151 A CA 1.661 53.784 52.037 0.145 0.000 0.620 151 A CB -0.849 18.134 19.000 -0.028 0.000 0.819 151 A HN 0.284 nan 8.150 nan 0.000 0.442 152 A N -0.461 122.600 122.820 0.401 0.000 1.883 152 A HA -0.050 4.266 4.320 -0.006 0.000 0.217 152 A C 2.241 179.973 177.584 0.246 0.000 1.186 152 A CA 1.971 54.212 52.037 0.339 0.000 0.624 152 A CB -1.001 18.057 19.000 0.096 0.000 0.822 152 A HN 0.401 nan 8.150 nan 0.000 0.444 153 V N -0.293 119.747 119.914 0.209 0.000 2.358 153 V HA -0.199 3.917 4.120 -0.006 0.000 0.246 153 V C 3.044 179.312 176.094 0.290 0.000 1.047 153 V CA 1.859 64.311 62.300 0.254 0.000 1.035 153 V CB -1.183 30.828 31.823 0.314 0.000 0.658 153 V HN 0.622 nan 8.190 nan 0.000 0.452 154 A N -0.392 122.580 122.820 0.254 0.000 1.933 154 A HA -0.216 4.101 4.320 -0.006 0.000 0.218 154 A C 2.395 180.107 177.584 0.214 0.000 1.175 154 A CA 2.447 54.610 52.037 0.210 0.000 0.628 154 A CB -0.918 18.182 19.000 0.166 0.000 0.814 154 A HN 0.490 nan 8.150 nan 0.000 0.444 155 T N -1.004 113.713 114.554 0.272 0.000 2.746 155 T HA -0.107 4.239 4.350 -0.006 0.000 0.267 155 T C 1.598 176.443 174.700 0.242 0.000 1.039 155 T CA 1.544 63.816 62.100 0.286 0.000 1.142 155 T CB -0.357 68.796 68.868 0.475 0.000 0.866 155 T HN 0.463 nan 8.240 nan 0.000 0.444 156 F N 2.059 122.091 119.950 0.137 0.000 2.146 156 F HA 0.060 4.582 4.527 -0.008 0.000 0.298 156 F C 2.429 178.297 175.800 0.114 0.000 1.096 156 F CA 0.862 58.920 58.000 0.096 0.000 1.275 156 F CB -0.633 38.408 39.000 0.068 0.000 1.008 156 F HN 0.132 nan 8.300 nan 0.000 0.480 157 A N -0.329 122.596 122.820 0.174 0.000 1.933 157 A HA -0.257 4.059 4.320 -0.006 0.000 0.218 157 A C 2.078 179.675 177.584 0.022 0.000 1.175 157 A CA 1.819 53.921 52.037 0.109 0.000 0.628 157 A CB -0.917 18.192 19.000 0.181 0.000 0.814 157 A HN 0.515 nan 8.150 nan 0.000 0.444 158 Q N -0.013 119.809 119.800 0.037 0.000 2.046 158 Q HA 0.001 4.338 4.340 -0.006 0.000 0.200 158 Q C 2.031 178.010 176.000 -0.036 0.000 0.975 158 Q CA 2.330 58.146 55.803 0.021 0.000 0.836 158 Q CB -0.655 28.116 28.738 0.055 0.000 0.896 158 Q HN 0.518 nan 8.270 nan 0.000 0.428 159 A N -0.339 122.433 122.820 -0.081 0.000 1.969 159 A HA -0.014 4.302 4.320 -0.006 0.000 0.218 159 A C 1.326 178.762 177.584 -0.247 0.000 1.169 159 A CA 1.376 53.335 52.037 -0.130 0.000 0.635 159 A CB -0.092 18.847 19.000 -0.102 0.000 0.810 159 A HN 0.197 nan 8.150 nan 0.000 0.445 160 R N -0.258 120.002 120.500 -0.400 0.000 2.655 160 R HA 0.269 4.605 4.340 -0.006 0.000 0.261 160 R C -3.202 173.016 176.300 -0.136 0.000 1.624 160 R CA -2.294 53.528 56.100 -0.463 0.000 1.655 160 R CB 0.643 30.338 30.300 -1.009 0.000 1.356 160 R HN 0.092 nan 8.270 nan 0.000 0.684 161 P HA 0.147 nan 4.420 nan 0.000 0.268 161 P C -2.188 175.331 177.300 0.366 0.000 1.204 161 P CA -1.031 62.166 63.100 0.162 0.000 0.768 161 P CB 0.906 32.658 31.700 0.086 0.000 0.842 162 P HA 0.122 nan 4.420 nan 0.000 0.258 162 P C 0.712 178.197 177.300 0.309 0.000 1.416 162 P CA 0.351 63.583 63.100 0.219 0.000 0.927 162 P CB -0.112 31.662 31.700 0.123 0.000 1.444 163 G N 1.428 110.485 108.800 0.428 0.000 2.584 163 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.229 163 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.229 163 G C -0.435 174.921 174.900 0.761 0.000 1.320 163 G CA -0.551 44.876 45.100 0.544 0.000 0.891 163 G HN 0.199 nan 8.290 nan 0.000 0.573 164 I N 1.533 122.500 120.570 0.661 0.000 2.742 164 I HA 0.163 4.329 4.170 -0.006 0.000 0.287 164 I C 1.330 177.625 176.117 0.296 0.000 1.186 164 I CA 0.859 62.391 61.300 0.387 0.000 1.417 164 I CB 0.071 38.238 38.000 0.278 0.000 1.377 164 I HN 0.666 nan 8.210 nan 0.000 0.556 165 Y N 3.841 124.246 120.300 0.175 0.000 2.500 165 Y HA 0.418 4.963 4.550 -0.008 0.000 0.246 165 Y C 0.202 176.095 175.900 -0.012 0.000 1.146 165 Y CA -0.941 57.189 58.100 0.050 0.000 1.230 165 Y CB -0.222 38.213 38.460 -0.042 0.000 1.214 165 Y HN 0.240 nan 8.280 nan 0.000 0.526 166 K N 1.629 121.889 120.400 -0.233 0.000 2.285 166 K HA 0.285 4.601 4.320 -0.006 0.000 0.286 166 K C 1.131 177.725 176.600 -0.011 0.000 1.072 166 K CA 0.186 56.355 56.287 -0.196 0.000 0.913 166 K CB 1.465 33.652 32.500 -0.522 0.000 1.067 166 K HN 0.470 nan 8.250 nan 0.000 0.479 167 G N 3.225 112.042 108.800 0.028 0.000 2.442 167 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.219 167 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.219 167 G C 1.080 176.045 174.900 0.109 0.000 1.141 167 G CA 0.953 46.092 45.100 0.065 0.000 0.763 167 G HN 0.782 nan 8.290 nan 0.000 0.554 168 D N -0.094 120.378 120.400 0.120 0.000 2.178 168 D HA -0.155 4.481 4.640 -0.006 0.000 0.202 168 D C 1.906 178.399 176.300 0.322 0.000 0.974 168 D CA 0.698 54.807 54.000 0.181 0.000 0.841 168 D CB -0.633 40.262 40.800 0.158 0.000 0.953 168 D HN 0.332 nan 8.370 nan 0.000 0.478 169 Y N 1.076 121.434 120.300 0.097 0.000 2.145 169 Y HA 0.001 4.547 4.550 -0.007 0.000 0.286 169 Y C 2.666 178.733 175.900 0.278 0.000 1.145 169 Y CA 0.230 58.463 58.100 0.222 0.000 1.148 169 Y CB -0.884 37.690 38.460 0.189 0.000 0.981 169 Y HN -0.039 nan 8.280 nan 0.000 0.507 170 L N -0.563 120.872 121.223 0.352 0.000 1.989 170 L HA -0.321 4.016 4.340 -0.006 0.000 0.211 170 L C 2.525 179.555 176.870 0.267 0.000 1.071 170 L CA 1.988 56.994 54.840 0.277 0.000 0.749 170 L CB -0.866 41.297 42.059 0.173 0.000 0.890 170 L HN -0.039 nan 8.230 nan 0.000 0.431 171 K N -0.436 120.073 120.400 0.182 0.000 2.044 171 K HA -0.254 4.062 4.320 -0.006 0.000 0.210 171 K C 1.965 178.676 176.600 0.184 0.000 1.049 171 K CA 1.692 58.067 56.287 0.147 0.000 0.927 171 K CB -0.505 32.053 32.500 0.097 0.000 0.713 171 K HN 0.429 nan 8.250 nan 0.000 0.443 172 E N 0.665 120.982 120.200 0.195 0.000 2.106 172 E HA -0.036 4.310 4.350 -0.006 0.000 0.192 172 E C 1.873 178.531 176.600 0.096 0.000 0.984 172 E CA 1.189 57.683 56.400 0.157 0.000 0.806 172 E CB -0.313 29.508 29.700 0.201 0.000 0.750 172 E HN 0.379 nan 8.360 nan 0.000 0.458 173 L N -0.559 120.729 121.223 0.109 0.000 2.083 173 L HA -0.129 4.207 4.340 -0.006 0.000 0.209 173 L C 2.058 178.931 176.870 0.005 0.000 1.083 173 L CA 0.989 55.800 54.840 -0.049 0.000 0.752 173 L CB -0.366 41.651 42.059 -0.070 0.000 0.899 173 L HN 0.181 nan 8.230 nan 0.000 0.433 174 F N -0.367 119.586 119.950 0.005 0.000 2.206 174 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 174 F C 2.768 178.557 175.800 -0.018 0.000 1.090 174 F CA 1.082 59.095 58.000 0.021 0.000 1.323 174 F CB -0.386 38.636 39.000 0.037 0.000 1.028 174 F HN -0.055 nan 8.300 nan 0.000 0.492 175 R N 0.565 121.133 120.500 0.113 0.000 2.083 175 R HA -0.156 4.180 4.340 -0.006 0.000 0.237 175 R C 2.316 178.554 176.300 -0.102 0.000 1.137 175 R CA 1.630 57.740 56.100 0.017 0.000 0.951 175 R CB -0.124 30.183 30.300 0.012 0.000 0.851 175 R HN 0.207 nan 8.270 nan 0.000 0.434 176 R N -1.316 119.021 120.500 -0.272 0.000 2.073 176 R HA -0.106 4.230 4.340 -0.006 0.000 0.229 176 R C 1.229 177.223 176.300 -0.510 0.000 1.120 176 R CA 1.387 57.151 56.100 -0.560 0.000 0.967 176 R CB 0.003 29.620 30.300 -1.138 0.000 0.862 176 R HN 0.322 nan 8.270 nan 0.000 0.436 177 Y N -1.377 118.857 120.300 -0.111 0.000 2.500 177 Y HA 0.396 4.941 4.550 -0.007 0.000 0.246 177 Y C 1.036 176.835 175.900 -0.168 0.000 1.146 177 Y CA -0.145 57.865 58.100 -0.150 0.000 1.230 177 Y CB 1.188 39.518 38.460 -0.215 0.000 1.214 177 Y HN 0.081 nan 8.280 nan 0.000 0.526 178 G N -0.621 108.159 108.800 -0.034 0.000 3.111 178 G HA2 0.270 4.226 3.960 -0.006 0.000 0.158 178 G HA3 0.270 4.226 3.960 -0.006 0.000 0.158 178 G C -1.696 173.248 174.900 0.074 0.000 1.161 178 G CA -0.483 44.607 45.100 -0.018 0.000 1.025 178 G HN -0.022 nan 8.290 nan 0.000 0.619 179 D N -0.682 119.824 120.400 0.176 0.000 2.408 179 D HA 0.420 5.056 4.640 -0.006 0.000 0.243 179 D C 1.183 177.629 176.300 0.244 0.000 1.075 179 D CA -0.667 53.434 54.000 0.169 0.000 0.832 179 D CB 1.720 42.599 40.800 0.133 0.000 1.162 179 D HN 0.231 nan 8.370 nan 0.000 0.515 180 I N 3.374 124.040 120.570 0.160 0.000 2.335 180 I HA -0.200 3.966 4.170 -0.006 0.000 0.251 180 I C 2.062 178.215 176.117 0.060 0.000 1.129 180 I CA 1.829 63.211 61.300 0.136 0.000 1.402 180 I CB 0.028 38.077 38.000 0.081 0.000 1.069 180 I HN 0.669 nan 8.210 nan 0.000 0.424 181 E N 0.237 120.467 120.200 0.049 0.000 2.409 181 E HA -0.196 4.150 4.350 -0.006 0.000 0.198 181 E C 1.741 178.326 176.600 -0.024 0.000 1.024 181 E CA 1.087 57.492 56.400 0.009 0.000 0.861 181 E CB -0.487 29.225 29.700 0.019 0.000 0.788 181 E HN 0.601 nan 8.360 nan 0.000 0.521 182 E N -0.503 119.696 120.200 -0.002 0.000 2.474 182 E HA 0.264 4.611 4.350 -0.006 0.000 0.194 182 E C 0.805 177.098 176.600 -0.511 0.000 1.041 182 E CA 0.458 56.818 56.400 -0.067 0.000 0.874 182 E CB 0.352 30.160 29.700 0.180 0.000 0.914 182 E HN 0.532 nan 8.360 nan 0.000 0.498 183 A N 3.590 125.989 122.820 -0.701 0.000 2.546 183 A HA 0.201 4.517 4.320 -0.006 0.000 0.243 183 A C -2.136 175.094 177.584 -0.591 0.000 1.063 183 A CA -0.814 50.535 52.037 -1.148 0.000 0.757 183 A CB -0.289 18.430 19.000 -0.469 0.000 0.991 183 A HN -0.110 nan 8.150 nan 0.000 0.503 184 P HA 0.328 nan 4.420 nan 0.000 0.274 184 P C -2.406 174.827 177.300 -0.112 0.000 1.231 184 P CA -1.160 61.817 63.100 -0.204 0.000 0.790 184 P CB -0.026 31.616 31.700 -0.096 0.000 0.951 185 P HA 0.242 nan 4.420 nan 0.000 0.272 185 P C -2.531 174.772 177.300 0.005 0.000 1.240 185 P CA -1.477 61.606 63.100 -0.028 0.000 0.791 185 P CB -1.052 30.634 31.700 -0.023 0.000 0.978 186 P HA 0.169 nan 4.420 nan 0.000 0.268 186 P C -1.988 175.337 177.300 0.041 0.000 1.205 186 P CA -0.788 62.343 63.100 0.050 0.000 0.771 186 P CB -1.087 30.642 31.700 0.047 0.000 0.858 187 P HA 0.102 nan 4.420 nan 0.000 0.274 187 P C -0.070 177.216 177.300 -0.024 0.000 1.260 187 P CA -0.301 62.818 63.100 0.032 0.000 0.793 187 P CB 0.617 32.358 31.700 0.069 0.000 1.048 188 L N 0.005 121.188 121.223 -0.067 0.000 2.514 188 L HA -0.026 4.310 4.340 -0.006 0.000 0.280 188 L C 1.127 177.846 176.870 -0.251 0.000 1.223 188 L CA -0.549 54.212 54.840 -0.132 0.000 0.864 188 L CB -0.365 41.616 42.059 -0.129 0.000 1.118 188 L HN 0.290 nan 8.230 nan 0.000 0.494 189 L N 6.471 127.508 121.223 -0.310 0.000 2.559 189 L HA 0.148 4.484 4.340 -0.006 0.000 0.274 189 L C -1.996 174.490 176.870 -0.640 0.000 1.205 189 L CA -0.628 53.881 54.840 -0.551 0.000 0.907 189 L CB -0.077 41.727 42.059 -0.425 0.000 1.153 189 L HN 0.327 nan 8.230 nan 0.000 0.490 190 P HA 0.114 nan 4.420 nan 0.000 0.271 190 P C -0.095 176.721 177.300 -0.808 0.000 1.218 190 P CA -0.208 62.345 63.100 -0.911 0.000 0.780 190 P CB 0.565 31.380 31.700 -1.475 0.000 0.901 191 D N 1.004 121.124 120.400 -0.466 0.000 2.149 191 D HA -0.142 4.494 4.640 -0.006 0.000 0.198 191 D C 1.671 177.831 176.300 -0.233 0.000 0.990 191 D CA 1.097 54.929 54.000 -0.280 0.000 0.839 191 D CB -0.427 40.298 40.800 -0.125 0.000 0.948 191 D HN 0.614 nan 8.370 nan 0.000 0.460 192 W N 0.219 121.410 121.300 -0.180 0.000 2.468 192 W HA -0.083 4.574 4.660 -0.004 0.000 0.262 192 W C 1.013 177.434 176.519 -0.163 0.000 1.241 192 W CA 0.103 57.354 57.345 -0.156 0.000 1.232 192 W CB -1.337 28.027 29.460 -0.159 0.000 1.124 192 W HN -0.005 nan 8.180 nan 0.000 0.597 193 C N 0.586 119.484 119.300 -0.669 0.000 2.539 193 C HA 0.171 4.627 4.460 -0.006 0.000 0.268 193 C C 2.008 176.830 174.990 -0.280 0.000 1.395 193 C CA 0.318 58.994 59.018 -0.571 0.000 1.757 193 C CB -2.152 25.041 27.740 -0.911 0.000 1.851 193 C HN 0.199 nan 8.230 nan 0.000 0.545 194 F N 2.016 121.831 119.950 -0.224 0.000 2.578 194 F HA 0.438 4.961 4.527 -0.006 0.000 0.376 194 F C 0.381 176.141 175.800 -0.068 0.000 1.085 194 F CA 0.043 57.959 58.000 -0.140 0.000 1.260 194 F CB -0.384 38.547 39.000 -0.116 0.000 1.095 194 F HN 0.431 nan 8.300 nan 0.000 0.573 195 E N 1.810 121.976 120.200 -0.056 0.000 2.292 195 E HA 0.249 4.596 4.350 -0.006 0.000 0.272 195 E C -1.760 174.828 176.600 -0.021 0.000 0.881 195 E CA -0.901 55.487 56.400 -0.020 0.000 0.754 195 E CB 2.431 32.127 29.700 -0.007 0.000 1.201 195 E HN 0.737 nan 8.360 nan 0.000 0.425 196 D N 2.281 122.677 120.400 -0.008 0.000 2.316 196 D HA 0.041 4.677 4.640 -0.006 0.000 0.245 196 D C 0.053 176.353 176.300 -0.001 0.000 1.171 196 D CA -0.087 53.908 54.000 -0.008 0.000 0.856 196 D CB 0.944 41.742 40.800 -0.003 0.000 1.090 196 D HN 0.330 nan 8.370 nan 0.000 0.476 197 D N 2.937 123.334 120.400 -0.005 0.000 2.350 197 D HA -0.113 4.524 4.640 -0.006 0.000 0.216 197 D C 0.736 177.038 176.300 0.004 0.000 0.968 197 D CA 0.778 54.777 54.000 -0.000 0.000 0.894 197 D CB 0.451 41.248 40.800 -0.005 0.000 0.909 197 D HN 0.507 nan 8.370 nan 0.000 0.520 198 E N 0.381 120.583 120.200 0.003 0.000 2.481 198 E HA 0.055 4.401 4.350 -0.006 0.000 0.198 198 E C 0.081 176.687 176.600 0.009 0.000 1.027 198 E CA -0.186 56.217 56.400 0.005 0.000 0.900 198 E CB 0.357 30.058 29.700 0.002 0.000 0.993 198 E HN 0.117 nan 8.360 nan 0.000 0.482 199 D N 0.000 120.407 120.400 0.011 0.000 6.856 199 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 199 D CA 0.000 54.009 54.000 0.016 0.000 0.868 199 D CB 0.000 40.812 40.800 0.020 0.000 0.688 199 D HN 0.000 nan 8.370 nan 0.000 0.683