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_C DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQSXXX NKIPPRWLNC PRRGQPVAGR FLPLKTMLGP RYDSQVAEEN DATA SEQUENCE RFHPSMLSNY LKSLKVKMGL LVDLTNTSRF YDRNDIEKEG IKYIKLQCKG DATA SEQUENCE HGECPTTENT ETFIRLCERF XXXXXXELIG 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 0.000 176.609 176.600 0.016 0.000 1.382 -6 E CA 0.000 56.409 56.400 0.014 0.000 0.976 -6 E CB 0.000 29.712 29.700 0.020 0.000 0.812 -5 N N 1.460 120.179 118.700 0.031 0.000 2.653 -5 N HA 0.268 5.005 4.740 -0.005 0.000 0.261 -5 N C -0.091 175.455 175.510 0.060 0.000 1.216 -5 N CA -0.308 52.770 53.050 0.047 0.000 0.784 -5 N CB 1.355 39.914 38.487 0.119 0.000 1.327 -5 N HN 0.178 nan 8.380 nan 0.000 0.539 -4 L N 1.832 123.050 121.223 -0.008 0.000 2.554 -4 L HA 0.044 4.381 4.340 -0.005 0.000 0.226 -4 L C 1.779 178.600 176.870 -0.082 0.000 1.137 -4 L CA 0.309 55.126 54.840 -0.038 0.000 0.863 -4 L CB -0.387 41.627 42.059 -0.075 0.000 0.985 -4 L HN 0.504 nan 8.230 nan 0.000 0.451 -3 Y N 0.751 120.915 120.300 -0.227 0.000 2.193 -3 Y HA -0.278 4.269 4.550 -0.005 0.000 0.285 -3 Y C 1.714 177.335 175.900 -0.464 0.000 1.166 -3 Y CA 1.728 59.591 58.100 -0.396 0.000 1.181 -3 Y CB -0.133 37.955 38.460 -0.620 0.000 0.976 -3 Y HN 0.067 nan 8.280 nan 0.000 0.520 -2 F N 0.397 120.291 119.950 -0.093 0.000 2.692 -2 F HA 0.183 4.707 4.527 -0.004 0.000 0.303 -2 F C 0.083 175.797 175.800 -0.144 0.000 1.114 -2 F CA -0.107 57.810 58.000 -0.138 0.000 1.361 -2 F CB 0.079 39.073 39.000 -0.011 0.000 1.063 -2 F HN -0.031 nan 8.300 nan 0.000 0.550 -1 Q N -0.323 119.450 119.800 -0.044 0.000 2.340 -1 Q HA 0.489 4.826 4.340 -0.005 0.000 0.268 -1 Q C 0.160 176.094 176.000 -0.110 0.000 1.031 -1 Q CA -0.698 55.076 55.803 -0.048 0.000 0.804 -1 Q CB 2.242 30.967 28.738 -0.021 0.000 1.286 -1 Q HN 0.104 nan 8.270 nan 0.000 0.448 5 K N 0.427 120.925 120.400 0.163 0.000 2.118 5 K HA 0.591 4.908 4.320 -0.005 0.000 0.264 5 K C 0.046 176.720 176.600 0.123 0.000 1.000 5 K CA -0.791 55.584 56.287 0.147 0.000 0.929 5 K CB 0.113 32.670 32.500 0.095 0.000 1.021 5 K HN 0.539 nan 8.250 nan 0.000 0.463 6 I N 0.701 121.285 120.570 0.023 0.000 2.836 6 I HA 0.365 4.532 4.170 -0.005 0.000 0.285 6 I C -1.944 174.089 176.117 -0.139 0.000 1.174 6 I CA -1.851 59.306 61.300 -0.238 0.000 1.405 6 I CB 0.344 38.167 38.000 -0.295 0.000 1.385 6 I HN 0.476 nan 8.210 nan 0.000 0.594 7 P HA 0.219 nan 4.420 nan 0.000 0.269 7 P C -2.523 174.847 177.300 0.116 0.000 1.215 7 P CA -1.048 62.016 63.100 -0.060 0.000 0.780 7 P CB -0.352 31.209 31.700 -0.232 0.000 0.898 8 P HA 0.159 nan 4.420 nan 0.000 0.274 8 P C -0.087 177.458 177.300 0.408 0.000 1.237 8 P CA -0.173 63.073 63.100 0.244 0.000 0.793 8 P CB 0.503 32.317 31.700 0.190 0.000 0.977 9 R N -1.343 119.366 120.500 0.348 0.000 3.770 9 R HA -0.207 4.130 4.340 -0.005 0.000 0.305 9 R C 0.587 177.232 176.300 0.575 0.000 1.184 9 R CA 1.086 57.434 56.100 0.413 0.000 0.823 9 R CB -2.479 27.995 30.300 0.290 0.000 1.285 9 R HN 0.593 nan 8.270 nan 0.000 0.499 10 W N 0.004 121.450 121.300 0.244 0.000 2.699 10 W HA 0.256 4.914 4.660 -0.004 0.000 0.265 10 W C 1.709 178.223 176.519 -0.008 0.000 1.210 10 W CA 0.398 57.790 57.345 0.078 0.000 1.414 10 W CB -0.041 29.371 29.460 -0.080 0.000 1.043 10 W HN 0.096 nan 8.180 nan 0.000 0.599 11 L N 1.338 122.743 121.223 0.303 0.000 2.013 11 L HA -0.282 4.055 4.340 -0.005 0.000 0.212 11 L C 1.336 178.130 176.870 -0.127 0.000 1.073 11 L CA 1.504 56.440 54.840 0.161 0.000 0.753 11 L CB -0.635 41.542 42.059 0.197 0.000 0.890 11 L HN 0.035 nan 8.230 nan 0.000 0.432 12 N N -1.392 117.259 118.700 -0.082 0.000 2.235 12 N HA 0.043 4.780 4.740 -0.005 0.000 0.209 12 N C -0.015 175.333 175.510 -0.270 0.000 1.122 12 N CA -0.017 52.958 53.050 -0.125 0.000 0.845 12 N CB 0.032 38.527 38.487 0.013 0.000 1.004 12 N HN 0.217 nan 8.380 nan 0.000 0.499 13 C N 3.890 122.880 119.300 -0.516 0.000 2.648 13 C HA 0.219 4.676 4.460 -0.005 0.000 0.419 13 C C -1.881 172.605 174.990 -0.840 0.000 1.352 13 C CA -1.218 57.148 59.018 -1.086 0.000 1.816 13 C CB -0.009 27.075 27.740 -1.093 0.000 2.598 13 C HN 0.268 nan 8.230 nan 0.000 0.598 14 P HA 0.114 nan 4.420 nan 0.000 0.268 14 P C 0.180 177.120 177.300 -0.600 0.000 1.205 14 P CA 0.283 63.078 63.100 -0.509 0.000 0.771 14 P CB 0.494 32.010 31.700 -0.307 0.000 0.858 15 R N 2.199 122.277 120.500 -0.704 0.000 2.081 15 R HA -0.077 4.260 4.340 -0.005 0.000 0.235 15 R C 0.865 176.730 176.300 -0.725 0.000 1.131 15 R CA 1.395 56.884 56.100 -1.019 0.000 0.960 15 R CB -0.168 29.289 30.300 -1.405 0.000 0.856 15 R HN 0.643 nan 8.270 nan 0.000 0.436 16 R N -1.169 119.008 120.500 -0.538 0.000 2.629 16 R HA 0.453 4.790 4.340 -0.005 0.000 0.266 16 R C -0.707 175.397 176.300 -0.327 0.000 1.051 16 R CA -0.667 55.208 56.100 -0.375 0.000 0.895 16 R CB 1.080 31.159 30.300 -0.368 0.000 1.246 16 R HN 0.025 nan 8.270 nan 0.000 0.459 17 G N 0.760 109.400 108.800 -0.267 0.000 2.557 17 G HA2 0.274 4.231 3.960 -0.005 0.000 0.292 17 G HA3 0.274 4.231 3.960 -0.005 0.000 0.292 17 G C -0.671 174.148 174.900 -0.136 0.000 1.237 17 G CA -0.573 44.388 45.100 -0.231 0.000 0.978 17 G HN 0.393 nan 8.290 nan 0.000 0.498 18 Q N -0.142 119.604 119.800 -0.091 0.000 2.394 18 Q HA 0.236 4.573 4.340 -0.005 0.000 0.248 18 Q C -2.112 173.912 176.000 0.041 0.000 0.992 18 Q CA -1.767 54.034 55.803 -0.005 0.000 0.888 18 Q CB 0.727 29.466 28.738 0.001 0.000 1.257 18 Q HN 0.174 nan 8.270 nan 0.000 0.462 19 P HA -0.029 nan 4.420 nan 0.000 0.263 19 P C -0.716 176.652 177.300 0.113 0.000 1.195 19 P CA 0.159 63.323 63.100 0.106 0.000 0.762 19 P CB 0.385 32.140 31.700 0.092 0.000 0.799 20 V N 4.031 124.040 119.914 0.158 0.000 2.432 20 V HA 0.334 4.451 4.120 -0.005 0.000 0.271 20 V C 1.045 177.253 176.094 0.190 0.000 1.046 20 V CA 0.459 62.877 62.300 0.196 0.000 0.945 20 V CB -0.020 31.966 31.823 0.270 0.000 0.992 20 V HN 0.859 nan 8.190 nan 0.000 0.471 21 A N 4.617 127.560 122.820 0.205 0.000 2.771 21 A HA -0.115 4.203 4.320 -0.005 0.000 0.294 21 A C 1.771 179.434 177.584 0.131 0.000 1.500 21 A CA 1.353 53.527 52.037 0.228 0.000 0.829 21 A CB -1.718 17.409 19.000 0.212 0.000 0.998 21 A HN 2.564 nan 8.150 nan 0.000 0.526 22 G N -3.890 104.965 108.800 0.091 0.000 2.233 22 G HA2 0.009 3.966 3.960 -0.005 0.000 0.270 22 G HA3 0.009 3.966 3.960 -0.005 0.000 0.270 22 G C 0.814 175.687 174.900 -0.044 0.000 1.011 22 G CA 2.017 47.137 45.100 0.033 0.000 0.762 22 G HN 2.378 nan 8.290 nan 0.000 0.511 23 R N -1.826 118.612 120.500 -0.103 0.000 2.320 23 R HA 0.726 5.063 4.340 -0.005 0.000 0.193 23 R C 0.566 176.530 176.300 -0.561 0.000 0.885 23 R CA 1.295 57.156 56.100 -0.398 0.000 1.085 23 R CB 0.406 30.357 30.300 -0.581 0.000 1.253 23 R HN 0.564 nan 8.270 nan 0.000 0.636 24 F N -0.302 119.631 119.950 -0.029 0.000 2.508 24 F HA 0.692 5.217 4.527 -0.004 0.000 0.325 24 F C -0.347 175.473 175.800 0.034 0.000 1.090 24 F CA -1.723 56.269 58.000 -0.013 0.000 0.945 24 F CB 2.302 41.302 39.000 0.000 0.000 1.156 24 F HN 0.083 nan 8.300 nan 0.000 0.463 25 L N 6.593 127.951 121.223 0.226 0.000 2.318 25 L HA 0.595 4.932 4.340 -0.005 0.000 0.277 25 L C -2.583 174.385 176.870 0.164 0.000 1.008 25 L CA -2.071 52.871 54.840 0.170 0.000 0.846 25 L CB 1.087 43.241 42.059 0.159 0.000 1.220 25 L HN 0.211 nan 8.230 nan 0.000 0.423 26 P HA 0.452 nan 4.420 nan 0.000 0.284 26 P C -1.483 175.820 177.300 0.006 0.000 1.253 26 P CA -0.359 62.804 63.100 0.106 0.000 0.800 26 P CB 1.513 33.303 31.700 0.150 0.000 0.961 27 L N 0.064 121.318 121.223 0.052 0.000 2.568 27 L HA 0.676 5.013 4.340 -0.005 0.000 0.257 27 L C -0.040 176.878 176.870 0.079 0.000 1.024 27 L CA -1.395 53.455 54.840 0.018 0.000 0.854 27 L CB 1.353 43.493 42.059 0.135 0.000 1.460 27 L HN 0.255 nan 8.230 nan 0.000 0.409 28 K N -0.919 119.494 120.400 0.021 0.000 2.120 28 K HA 0.387 4.704 4.320 -0.005 0.000 0.245 28 K C 0.054 176.748 176.600 0.157 0.000 1.024 28 K CA -0.465 55.870 56.287 0.080 0.000 0.906 28 K CB 0.929 33.343 32.500 -0.144 0.000 1.051 28 K HN 0.619 nan 8.250 nan 0.000 0.491 29 T N 1.324 115.972 114.554 0.157 0.000 2.934 29 T HA 0.057 4.404 4.350 -0.005 0.000 0.306 29 T C 0.214 174.931 174.700 0.029 0.000 1.042 29 T CA -0.211 61.818 62.100 -0.119 0.000 1.145 29 T CB -0.055 68.796 68.868 -0.028 0.000 0.982 29 T HN 0.470 nan 8.240 nan 0.000 0.544 30 M N 4.125 123.449 119.600 -0.459 0.000 2.232 30 M HA 0.352 4.829 4.480 -0.005 0.000 0.321 30 M C -0.326 175.875 176.300 -0.165 0.000 1.101 30 M CA 0.192 55.161 55.300 -0.551 0.000 1.181 30 M CB 0.473 32.405 32.600 -1.113 0.000 1.432 30 M HN 0.412 nan 8.290 nan 0.000 0.457 31 L N 0.988 122.165 121.223 -0.077 0.000 2.385 31 L HA 0.600 4.937 4.340 -0.005 0.000 0.273 31 L C 0.381 177.385 176.870 0.222 0.000 0.990 31 L CA -0.824 53.990 54.840 -0.042 0.000 0.821 31 L CB 1.841 43.631 42.059 -0.449 0.000 1.279 31 L HN 0.810 nan 8.230 nan 0.000 0.412 32 G N 1.984 110.990 108.800 0.344 0.000 2.616 32 G HA2 0.272 4.229 3.960 -0.005 0.000 0.268 32 G HA3 0.272 4.229 3.960 -0.005 0.000 0.268 32 G C -1.909 173.106 174.900 0.191 0.000 1.213 32 G CA -0.996 44.212 45.100 0.180 0.000 0.926 32 G HN 0.455 nan 8.290 nan 0.000 0.523 33 P HA -0.197 nan 4.420 nan 0.000 0.218 33 P C 1.875 179.196 177.300 0.035 0.000 1.146 33 P CA 1.414 64.427 63.100 -0.146 0.000 0.820 33 P CB 0.017 31.604 31.700 -0.189 0.000 0.778 34 R N -1.396 119.109 120.500 0.009 0.000 2.159 34 R HA -0.158 4.179 4.340 -0.005 0.000 0.237 34 R C 1.205 177.319 176.300 -0.310 0.000 1.131 34 R CA 1.543 57.489 56.100 -0.256 0.000 0.982 34 R CB -1.428 28.491 30.300 -0.636 0.000 0.868 34 R HN 0.207 nan 8.270 nan 0.000 0.453 35 Y N 1.096 121.414 120.300 0.030 0.000 2.466 35 Y HA 0.112 4.660 4.550 -0.004 0.000 0.272 35 Y C 1.030 176.961 175.900 0.051 0.000 1.169 35 Y CA -0.039 58.071 58.100 0.018 0.000 1.285 35 Y CB 0.208 38.658 38.460 -0.017 0.000 1.078 35 Y HN 0.073 nan 8.280 nan 0.000 0.523 36 D N -0.559 119.954 120.400 0.188 0.000 2.218 36 D HA -0.166 4.471 4.640 -0.005 0.000 0.204 36 D C 2.188 178.561 176.300 0.121 0.000 0.976 36 D CA 1.622 55.733 54.000 0.184 0.000 0.853 36 D CB -0.224 40.690 40.800 0.190 0.000 0.939 36 D HN 0.354 nan 8.370 nan 0.000 0.481 37 S N -0.401 115.348 115.700 0.082 0.000 2.481 37 S HA -0.105 4.362 4.470 -0.005 0.000 0.231 37 S C 1.584 176.228 174.600 0.074 0.000 0.996 37 S CA 0.604 58.841 58.200 0.062 0.000 0.942 37 S CB -0.128 63.091 63.200 0.031 0.000 0.768 37 S HN 0.273 nan 8.310 nan 0.000 0.520 38 Q N 0.182 120.043 119.800 0.102 0.000 2.319 38 Q HA 0.332 4.669 4.340 -0.005 0.000 0.209 38 Q C -0.793 175.277 176.000 0.116 0.000 0.884 38 Q CA 0.021 55.888 55.803 0.107 0.000 0.938 38 Q CB 1.095 29.912 28.738 0.132 0.000 1.098 38 Q HN 0.404 nan 8.270 nan 0.000 0.517 39 V N 1.045 121.037 119.914 0.130 0.000 2.482 39 V HA 0.510 4.627 4.120 -0.005 0.000 0.295 39 V C -0.226 175.941 176.094 0.122 0.000 1.026 39 V CA -1.065 61.325 62.300 0.149 0.000 0.856 39 V CB 1.339 33.277 31.823 0.192 0.000 1.001 39 V HN 0.171 nan 8.190 nan 0.000 0.424 40 A N 2.723 125.604 122.820 0.101 0.000 2.466 40 A HA 0.244 4.561 4.320 -0.005 0.000 0.238 40 A C 1.280 178.900 177.584 0.061 0.000 1.074 40 A CA 0.243 52.323 52.037 0.071 0.000 0.774 40 A CB 0.152 19.184 19.000 0.054 0.000 1.015 40 A HN 1.014 nan 8.150 nan 0.000 0.498 41 E N 0.522 120.748 120.200 0.043 0.000 2.118 41 E HA -0.225 4.122 4.350 -0.005 0.000 0.195 41 E C 1.605 178.208 176.600 0.004 0.000 0.992 41 E CA 1.496 57.911 56.400 0.024 0.000 0.804 41 E CB 0.030 29.744 29.700 0.023 0.000 0.741 41 E HN 0.832 nan 8.360 nan 0.000 0.458 42 E N 0.019 120.221 120.200 0.004 0.000 2.472 42 E HA -0.162 4.185 4.350 -0.005 0.000 0.200 42 E C 0.765 177.347 176.600 -0.031 0.000 1.046 42 E CA 0.687 57.076 56.400 -0.018 0.000 0.871 42 E CB -0.048 29.642 29.700 -0.018 0.000 0.806 42 E HN 0.211 nan 8.360 nan 0.000 0.533 43 N N 0.631 119.333 118.700 0.003 0.000 2.184 43 N HA 0.107 4.844 4.740 -0.005 0.000 0.206 43 N C -0.098 175.466 175.510 0.091 0.000 1.151 43 N CA -0.122 52.934 53.050 0.009 0.000 0.878 43 N CB 0.604 39.130 38.487 0.065 0.000 1.014 43 N HN 0.103 nan 8.380 nan 0.000 0.512 44 R N 0.353 120.894 120.500 0.069 0.000 2.594 44 R HA 0.153 4.490 4.340 -0.005 0.000 0.272 44 R C -0.637 175.743 176.300 0.134 0.000 1.074 44 R CA 0.089 56.236 56.100 0.079 0.000 1.105 44 R CB 0.570 30.770 30.300 -0.166 0.000 1.008 44 R HN -0.073 nan 8.270 nan 0.000 0.472 45 F N 3.195 123.164 119.950 0.031 0.000 2.872 45 F HA 0.263 4.787 4.527 -0.004 0.000 0.363 45 F C -0.784 175.062 175.800 0.077 0.000 1.357 45 F CA -0.774 57.236 58.000 0.017 0.000 1.174 45 F CB -0.035 38.999 39.000 0.057 0.000 1.860 45 F HN 0.566 nan 8.300 nan 0.000 0.615 46 H N 3.655 122.721 119.070 -0.005 0.000 2.679 46 H HA 0.163 4.717 4.556 -0.005 0.000 0.369 46 H C -1.551 173.574 175.328 -0.339 0.000 1.178 46 H CA -1.471 54.492 56.048 -0.141 0.000 1.419 46 H CB 0.600 30.343 29.762 -0.032 0.000 1.458 46 H HN 0.193 nan 8.280 nan 0.000 0.605 47 P HA -0.256 nan 4.420 nan 0.000 0.217 47 P C 1.528 178.748 177.300 -0.134 0.000 1.151 47 P CA 2.093 65.008 63.100 -0.307 0.000 0.849 47 P CB 0.091 31.641 31.700 -0.250 0.000 0.787 48 S N -1.550 114.135 115.700 -0.025 0.000 2.400 48 S HA -0.210 4.257 4.470 -0.005 0.000 0.232 48 S C 1.989 176.619 174.600 0.049 0.000 1.025 48 S CA 1.269 59.484 58.200 0.026 0.000 0.993 48 S CB -1.383 61.856 63.200 0.065 0.000 0.808 48 S HN 0.084 nan 8.310 nan 0.000 0.478 49 M N 0.539 120.175 119.600 0.060 0.000 2.117 49 M HA -0.015 4.463 4.480 -0.005 0.000 0.262 49 M C 2.094 178.490 176.300 0.161 0.000 1.065 49 M CA 1.443 56.816 55.300 0.121 0.000 1.114 49 M CB -0.297 32.427 32.600 0.207 0.000 1.361 49 M HN 0.429 nan 8.290 nan 0.000 0.408 50 L N 0.171 121.458 121.223 0.106 0.000 1.989 50 L HA -0.187 4.150 4.340 -0.005 0.000 0.211 50 L C 2.546 179.505 176.870 0.149 0.000 1.071 50 L CA 2.574 57.505 54.840 0.152 0.000 0.749 50 L CB -0.974 41.084 42.059 -0.001 0.000 0.890 50 L HN 0.548 nan 8.230 nan 0.000 0.431 51 S N -1.207 114.533 115.700 0.067 0.000 2.423 51 S HA -0.110 4.357 4.470 -0.005 0.000 0.231 51 S C 1.787 176.421 174.600 0.057 0.000 1.014 51 S CA 0.912 59.142 58.200 0.050 0.000 0.965 51 S CB -0.818 62.395 63.200 0.022 0.000 0.785 51 S HN 0.527 nan 8.310 nan 0.000 0.495 52 N N 1.097 119.846 118.700 0.081 0.000 2.188 52 N HA -0.053 4.684 4.740 -0.005 0.000 0.184 52 N C 1.373 176.949 175.510 0.109 0.000 1.018 52 N CA 1.386 54.485 53.050 0.081 0.000 0.858 52 N CB -0.698 37.840 38.487 0.085 0.000 0.989 52 N HN 0.666 nan 8.380 nan 0.000 0.426 53 Y N 1.390 121.704 120.300 0.024 0.000 2.242 53 Y HA 0.035 4.582 4.550 -0.005 0.000 0.291 53 Y C 1.974 177.881 175.900 0.011 0.000 1.137 53 Y CA 1.094 59.205 58.100 0.017 0.000 1.181 53 Y CB -0.359 38.117 38.460 0.025 0.000 0.989 53 Y HN -0.043 nan 8.280 nan 0.000 0.527 54 L N 0.400 121.557 121.223 -0.110 0.000 2.093 54 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 54 L C 2.790 179.567 176.870 -0.154 0.000 1.085 54 L CA 1.612 56.334 54.840 -0.197 0.000 0.755 54 L CB -0.991 41.036 42.059 -0.054 0.000 0.904 54 L HN 0.263 nan 8.230 nan 0.000 0.435 55 K N 0.121 120.474 120.400 -0.079 0.000 2.057 55 K HA -0.066 4.251 4.320 -0.005 0.000 0.206 55 K C 2.322 178.878 176.600 -0.073 0.000 1.050 55 K CA 1.579 57.832 56.287 -0.057 0.000 0.935 55 K CB -1.414 31.075 32.500 -0.019 0.000 0.715 55 K HN 0.486 nan 8.250 nan 0.000 0.439 56 S N 0.877 116.528 115.700 -0.081 0.000 2.353 56 S HA 0.140 4.607 4.470 -0.005 0.000 0.222 56 S C 2.548 177.073 174.600 -0.126 0.000 1.035 56 S CA 2.735 60.891 58.200 -0.073 0.000 1.025 56 S CB -0.997 62.190 63.200 -0.021 0.000 0.902 56 S HN 1.182 nan 8.310 nan 0.000 0.440 57 L N -0.500 120.570 121.223 -0.255 0.000 2.456 57 L HA 0.543 4.880 4.340 -0.005 0.000 0.224 57 L C 2.139 178.921 176.870 -0.146 0.000 1.148 57 L CA 2.150 56.844 54.840 -0.244 0.000 0.825 57 L CB -2.614 39.186 42.059 -0.430 0.000 0.937 57 L HN 1.465 nan 8.230 nan 0.000 0.450 58 K N -1.241 119.087 120.400 -0.119 0.000 3.071 58 K HA 0.022 4.339 4.320 -0.005 0.000 0.265 58 K C 0.058 176.612 176.600 -0.077 0.000 1.060 58 K CA 1.068 57.308 56.287 -0.077 0.000 0.767 58 K CB -3.162 29.306 32.500 -0.052 0.000 1.241 58 K HN 1.620 nan 8.250 nan 0.000 0.486 59 V N -0.108 119.744 119.914 -0.104 0.000 2.709 59 V HA 0.576 4.693 4.120 -0.005 0.000 0.308 59 V C 0.194 176.243 176.094 -0.075 0.000 1.062 59 V CA -0.795 61.453 62.300 -0.085 0.000 0.901 59 V CB 2.018 33.781 31.823 -0.100 0.000 1.003 59 V HN 0.552 nan 8.190 nan 0.000 0.425 60 K N 4.254 124.628 120.400 -0.043 0.000 2.201 60 K HA 0.578 4.895 4.320 -0.005 0.000 0.278 60 K C -0.360 176.225 176.600 -0.025 0.000 1.027 60 K CA -0.480 55.793 56.287 -0.024 0.000 0.909 60 K CB 1.186 33.685 32.500 -0.002 0.000 1.062 60 K HN 0.773 nan 8.250 nan 0.000 0.465 61 M N 4.995 124.581 119.600 -0.023 0.000 2.144 61 M HA 0.230 4.707 4.480 -0.005 0.000 0.356 61 M C 0.566 176.837 176.300 -0.049 0.000 1.217 61 M CA 0.154 55.430 55.300 -0.040 0.000 1.087 61 M CB 1.308 33.895 32.600 -0.022 0.000 1.609 61 M HN 0.921 nan 8.290 nan 0.000 0.467 62 G N 5.079 113.817 108.800 -0.103 0.000 2.426 62 G HA2 0.136 4.093 3.960 -0.005 0.000 0.214 62 G HA3 0.136 4.093 3.960 -0.005 0.000 0.214 62 G C -0.237 174.388 174.900 -0.458 0.000 1.156 62 G CA 0.155 45.198 45.100 -0.095 0.000 0.802 62 G HN 0.528 nan 8.290 nan 0.000 0.534 63 L N -0.444 120.385 121.223 -0.656 0.000 2.455 63 L HA 0.749 5.087 4.340 -0.005 0.000 0.264 63 L C -1.873 174.828 176.870 -0.281 0.000 0.968 63 L CA -1.010 53.445 54.840 -0.641 0.000 0.827 63 L CB 2.399 43.747 42.059 -1.186 0.000 1.317 63 L HN -0.027 nan 8.230 nan 0.000 0.407 64 L N 5.487 126.631 121.223 -0.132 0.000 2.319 64 L HA 0.704 5.041 4.340 -0.005 0.000 0.281 64 L C -1.278 175.541 176.870 -0.084 0.000 1.005 64 L CA -0.328 54.504 54.840 -0.014 0.000 0.828 64 L CB 1.810 43.944 42.059 0.126 0.000 1.227 64 L HN 0.414 nan 8.230 nan 0.000 0.415 65 V N 4.019 123.907 119.914 -0.044 0.000 2.383 65 V HA 0.360 4.478 4.120 -0.005 0.000 0.275 65 V C -0.503 175.502 176.094 -0.149 0.000 1.036 65 V CA -0.529 61.721 62.300 -0.085 0.000 0.889 65 V CB 1.322 33.202 31.823 0.093 0.000 0.985 65 V HN 0.725 nan 8.190 nan 0.000 0.459 66 D N 4.564 124.787 120.400 -0.295 0.000 2.392 66 D HA 0.348 4.985 4.640 -0.005 0.000 0.228 66 D C 0.443 176.578 176.300 -0.275 0.000 1.074 66 D CA -0.313 53.426 54.000 -0.434 0.000 0.838 66 D CB 1.507 42.199 40.800 -0.179 0.000 1.067 66 D HN 0.422 nan 8.370 nan 0.000 0.511 67 L N 2.786 123.842 121.223 -0.278 0.000 2.611 67 L HA 0.131 4.468 4.340 -0.005 0.000 0.229 67 L C 1.284 178.136 176.870 -0.030 0.000 1.137 67 L CA -0.075 54.698 54.840 -0.111 0.000 0.901 67 L CB -0.326 41.683 42.059 -0.084 0.000 1.098 67 L HN 0.419 nan 8.230 nan 0.000 0.456 68 T N -3.694 110.865 114.554 0.008 0.000 2.849 68 T HA 0.138 4.485 4.350 -0.005 0.000 0.284 68 T C 0.833 175.571 174.700 0.064 0.000 1.004 68 T CA -0.549 61.624 62.100 0.123 0.000 1.021 68 T CB 1.070 70.131 68.868 0.323 0.000 1.013 68 T HN 0.012 nan 8.240 nan 0.000 0.527 69 N N 0.439 119.170 118.700 0.053 0.000 2.279 69 N HA 0.194 4.931 4.740 -0.005 0.000 0.226 69 N C -0.144 175.341 175.510 -0.042 0.000 1.126 69 N CA -0.014 53.038 53.050 0.002 0.000 0.846 69 N CB 0.772 39.256 38.487 -0.005 0.000 1.050 69 N HN 0.765 nan 8.380 nan 0.000 0.502 70 T N -1.091 113.413 114.554 -0.084 0.000 2.864 70 T HA 0.306 4.653 4.350 -0.005 0.000 0.299 70 T C 0.283 174.860 174.700 -0.205 0.000 1.166 70 T CA -0.511 61.469 62.100 -0.200 0.000 1.007 70 T CB 1.135 69.759 68.868 -0.406 0.000 1.219 70 T HN 0.013 nan 8.240 nan 0.000 0.506 71 S N 1.375 116.952 115.700 -0.206 0.000 2.578 71 S HA 0.136 4.603 4.470 -0.005 0.000 0.231 71 S C 1.461 175.938 174.600 -0.205 0.000 0.994 71 S CA -0.411 57.673 58.200 -0.193 0.000 0.956 71 S CB -0.214 62.917 63.200 -0.115 0.000 0.870 71 S HN 0.790 nan 8.310 nan 0.000 0.494 72 R N -0.189 120.140 120.500 -0.284 0.000 2.275 72 R HA 0.206 4.543 4.340 -0.005 0.000 0.199 72 R C 0.786 177.166 176.300 0.134 0.000 0.989 72 R CA 0.364 56.380 56.100 -0.139 0.000 1.016 72 R CB -0.579 29.605 30.300 -0.194 0.000 0.918 72 R HN 0.327 nan 8.270 nan 0.000 0.473 73 F N 1.076 121.096 119.950 0.117 0.000 2.149 73 F HA 0.097 4.621 4.527 -0.005 0.000 0.294 73 F C 0.763 176.752 175.800 0.316 0.000 1.095 73 F CA 0.058 58.134 58.000 0.127 0.000 1.276 73 F CB -0.385 38.623 39.000 0.014 0.000 1.023 73 F HN 0.031 nan 8.300 nan 0.000 0.480 74 Y N -2.922 117.470 120.300 0.153 0.000 2.597 74 Y HA 0.500 5.047 4.550 -0.005 0.000 0.340 74 Y C -1.147 174.397 175.900 -0.592 0.000 1.097 74 Y CA -2.648 55.246 58.100 -0.344 0.000 1.037 74 Y CB 0.320 38.636 38.460 -0.240 0.000 1.305 74 Y HN -0.213 nan 8.280 nan 0.000 0.463 75 D N 2.120 121.948 120.400 -0.954 0.000 2.358 75 D HA 0.114 4.752 4.640 -0.005 0.000 0.258 75 D C 1.167 177.299 176.300 -0.279 0.000 1.223 75 D CA -0.115 53.521 54.000 -0.607 0.000 0.886 75 D CB 1.016 41.502 40.800 -0.523 0.000 1.120 75 D HN 0.765 nan 8.370 nan 0.000 0.482 76 R N 3.251 123.496 120.500 -0.426 0.000 2.159 76 R HA -0.223 4.114 4.340 -0.005 0.000 0.237 76 R C 1.456 177.605 176.300 -0.252 0.000 1.131 76 R CA 1.342 57.107 56.100 -0.559 0.000 0.982 76 R CB -0.493 29.112 30.300 -1.160 0.000 0.868 76 R HN 0.329 nan 8.270 nan 0.000 0.453 77 N N 1.029 119.648 118.700 -0.134 0.000 2.289 77 N HA -0.170 4.568 4.740 -0.005 0.000 0.184 77 N C 0.944 176.445 175.510 -0.015 0.000 1.016 77 N CA 1.584 54.610 53.050 -0.040 0.000 0.872 77 N CB -0.156 38.340 38.487 0.014 0.000 0.973 77 N HN 0.219 nan 8.380 nan 0.000 0.433 78 D N -0.128 120.258 120.400 -0.025 0.000 2.182 78 D HA -0.122 4.515 4.640 -0.005 0.000 0.201 78 D C 1.641 177.940 176.300 -0.002 0.000 0.986 78 D CA 0.672 54.661 54.000 -0.019 0.000 0.847 78 D CB -0.007 40.759 40.800 -0.056 0.000 0.942 78 D HN 0.364 nan 8.370 nan 0.000 0.467 79 I N 0.791 121.378 120.570 0.028 0.000 2.339 79 I HA -0.098 4.069 4.170 -0.005 0.000 0.245 79 I C 2.105 178.262 176.117 0.066 0.000 1.096 79 I CA 0.860 62.199 61.300 0.065 0.000 1.408 79 I CB -0.996 37.112 38.000 0.181 0.000 1.092 79 I HN 0.035 nan 8.210 nan 0.000 0.423 80 E N 1.292 121.528 120.200 0.060 0.000 2.150 80 E HA -0.218 4.130 4.350 -0.005 0.000 0.193 80 E C 1.960 178.588 176.600 0.046 0.000 0.985 80 E CA 0.962 57.401 56.400 0.066 0.000 0.814 80 E CB -0.105 29.628 29.700 0.056 0.000 0.752 80 E HN 0.547 nan 8.360 nan 0.000 0.466 81 K N 0.805 121.223 120.400 0.030 0.000 2.439 81 K HA -0.067 4.250 4.320 -0.005 0.000 0.197 81 K C 1.044 177.659 176.600 0.025 0.000 1.041 81 K CA 0.889 57.191 56.287 0.024 0.000 0.970 81 K CB 0.255 32.765 32.500 0.017 0.000 0.773 81 K HN -0.063 nan 8.250 nan 0.000 0.479 82 E N 0.762 120.978 120.200 0.028 0.000 2.476 82 E HA 0.044 4.391 4.350 -0.005 0.000 0.191 82 E C 0.768 177.387 176.600 0.032 0.000 1.064 82 E CA 0.578 56.993 56.400 0.025 0.000 0.866 82 E CB 0.514 30.227 29.700 0.021 0.000 0.952 82 E HN 0.623 nan 8.360 nan 0.000 0.492 83 G N 1.752 110.576 108.800 0.041 0.000 2.143 83 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.248 83 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.248 83 G C 0.268 175.206 174.900 0.063 0.000 0.991 83 G CA 0.144 45.274 45.100 0.051 0.000 0.689 83 G HN 0.296 nan 8.290 nan 0.000 0.522 84 I N 0.507 121.113 120.570 0.061 0.000 2.331 84 I HA 0.349 4.516 4.170 -0.005 0.000 0.292 84 I C 0.592 176.760 176.117 0.086 0.000 0.998 84 I CA -1.023 60.310 61.300 0.055 0.000 1.267 84 I CB 1.441 39.469 38.000 0.046 0.000 1.386 84 I HN 0.044 nan 8.210 nan 0.000 0.476 85 K N 6.552 126.993 120.400 0.069 0.000 2.412 85 K HA 0.071 4.389 4.320 -0.005 0.000 0.281 85 K C -1.277 175.384 176.600 0.102 0.000 1.027 85 K CA 0.249 56.599 56.287 0.104 0.000 0.989 85 K CB 0.296 32.878 32.500 0.138 0.000 0.935 85 K HN 0.425 nan 8.250 nan 0.000 0.475 86 Y N 5.837 126.159 120.300 0.038 0.000 2.352 86 Y HA 0.563 5.110 4.550 -0.005 0.000 0.339 86 Y C -1.121 174.806 175.900 0.046 0.000 0.992 86 Y CA -1.109 57.021 58.100 0.051 0.000 1.100 86 Y CB 0.896 39.402 38.460 0.076 0.000 1.192 86 Y HN 0.440 nan 8.280 nan 0.000 0.458 87 I N 6.241 126.473 120.570 -0.563 0.000 2.656 87 I HA 0.283 4.450 4.170 -0.005 0.000 0.292 87 I C -0.977 174.807 176.117 -0.554 0.000 1.144 87 I CA -1.043 60.020 61.300 -0.395 0.000 1.038 87 I CB 2.170 40.086 38.000 -0.139 0.000 1.244 87 I HN 0.627 nan 8.210 nan 0.000 0.420 88 K N 5.243 125.442 120.400 -0.334 0.000 2.227 88 K HA 0.495 4.812 4.320 -0.005 0.000 0.280 88 K C -1.209 175.339 176.600 -0.087 0.000 1.041 88 K CA -0.547 55.623 56.287 -0.194 0.000 0.905 88 K CB 1.144 33.621 32.500 -0.038 0.000 1.068 88 K HN 0.388 nan 8.250 nan 0.000 0.470 89 L N 5.107 126.289 121.223 -0.067 0.000 2.353 89 L HA 0.276 4.613 4.340 -0.005 0.000 0.270 89 L C -1.175 175.684 176.870 -0.019 0.000 1.003 89 L CA -0.044 54.788 54.840 -0.012 0.000 0.862 89 L CB 1.364 43.449 42.059 0.043 0.000 1.221 89 L HN 0.619 nan 8.230 nan 0.000 0.430 90 Q N 4.336 124.129 119.800 -0.012 0.000 2.314 90 Q HA 0.392 4.729 4.340 -0.005 0.000 0.257 90 Q C -0.520 175.469 176.000 -0.019 0.000 0.975 90 Q CA -0.459 55.335 55.803 -0.015 0.000 0.933 90 Q CB 1.190 29.922 28.738 -0.009 0.000 1.195 90 Q HN 0.688 nan 8.270 nan 0.000 0.426 91 C N 2.124 121.404 119.300 -0.033 0.000 2.347 91 C HA 0.289 4.747 4.460 -0.005 0.000 0.366 91 C C 0.676 175.637 174.990 -0.047 0.000 1.241 91 C CA -0.793 58.195 59.018 -0.051 0.000 2.360 91 C CB 0.557 28.244 27.740 -0.088 0.000 2.290 91 C HN 0.766 nan 8.230 nan 0.000 0.587 92 K N 0.641 121.008 120.400 -0.056 0.000 2.484 92 K HA 0.314 4.631 4.320 -0.005 0.000 0.280 92 K C 0.627 177.206 176.600 -0.035 0.000 1.013 92 K CA 0.278 56.546 56.287 -0.032 0.000 1.029 92 K CB 0.219 32.698 32.500 -0.035 0.000 0.902 92 K HN 0.899 nan 8.250 nan 0.000 0.481 93 G N 1.207 109.984 108.800 -0.038 0.000 2.543 93 G HA2 0.141 4.098 3.960 -0.005 0.000 0.267 93 G HA3 0.141 4.098 3.960 -0.005 0.000 0.267 93 G C -0.647 174.213 174.900 -0.068 0.000 1.406 93 G CA -0.362 44.645 45.100 -0.155 0.000 1.048 93 G HN 1.019 nan 8.290 nan 0.000 0.548 94 H N -1.320 117.765 119.070 0.025 0.000 2.791 94 H HA -0.232 4.321 4.556 -0.005 0.000 0.302 94 H C 1.748 177.095 175.328 0.031 0.000 1.198 94 H CA 1.430 57.492 56.048 0.025 0.000 1.145 94 H CB -1.581 28.190 29.762 0.016 0.000 1.385 94 H HN 1.948 nan 8.280 nan 0.000 0.409 95 G N -0.620 108.240 108.800 0.099 0.000 2.205 95 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.261 95 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.261 95 G C 0.200 175.190 174.900 0.150 0.000 0.980 95 G CA 0.461 45.626 45.100 0.108 0.000 0.632 95 G HN 0.466 nan 8.290 nan 0.000 0.533 96 E N 0.256 120.511 120.200 0.092 0.000 2.373 96 E HA 0.325 4.672 4.350 -0.005 0.000 0.267 96 E C 1.062 177.589 176.600 -0.123 0.000 1.032 96 E CA -0.209 56.198 56.400 0.011 0.000 0.889 96 E CB 0.765 30.458 29.700 -0.012 0.000 0.984 96 E HN 0.328 nan 8.360 nan 0.000 0.425 97 C N 4.023 123.112 119.300 -0.352 0.000 2.703 97 C HA 0.083 4.540 4.460 -0.005 0.000 0.411 97 C C -1.829 172.698 174.990 -0.772 0.000 1.290 97 C CA -0.945 57.473 59.018 -0.999 0.000 2.054 97 C CB -0.811 26.379 27.740 -0.917 0.000 2.732 97 C HN 0.501 nan 8.230 nan 0.000 0.650 98 P HA 0.111 nan 4.420 nan 0.000 0.265 98 P C 0.215 177.290 177.300 -0.376 0.000 1.193 98 P CA 0.409 63.162 63.100 -0.579 0.000 0.765 98 P CB 0.232 31.595 31.700 -0.561 0.000 0.823 99 T N -0.986 113.461 114.554 -0.179 0.000 2.726 99 T HA 0.077 4.424 4.350 -0.005 0.000 0.294 99 T C 1.559 176.253 174.700 -0.010 0.000 1.013 99 T CA 0.243 62.293 62.100 -0.082 0.000 0.996 99 T CB -0.263 68.575 68.868 -0.049 0.000 1.016 99 T HN 0.493 nan 8.240 nan 0.000 0.529 100 T N -1.418 113.144 114.554 0.013 0.000 2.833 100 T HA -0.114 4.233 4.350 -0.005 0.000 0.269 100 T C 1.544 176.275 174.700 0.053 0.000 1.054 100 T CA 1.292 63.419 62.100 0.046 0.000 1.135 100 T CB -0.582 68.300 68.868 0.024 0.000 0.869 100 T HN 0.676 nan 8.240 nan 0.000 0.466 101 E N 1.861 122.081 120.200 0.032 0.000 2.077 101 E HA -0.039 4.308 4.350 -0.005 0.000 0.193 101 E C 2.210 178.841 176.600 0.052 0.000 0.989 101 E CA 1.315 57.737 56.400 0.037 0.000 0.800 101 E CB -0.519 29.194 29.700 0.021 0.000 0.746 101 E HN 0.722 nan 8.360 nan 0.000 0.452 102 N N -0.498 118.223 118.700 0.035 0.000 2.120 102 N HA -0.149 4.588 4.740 -0.005 0.000 0.188 102 N C 1.801 177.377 175.510 0.109 0.000 1.024 102 N CA 1.680 54.755 53.050 0.042 0.000 0.852 102 N CB -0.145 38.327 38.487 -0.024 0.000 1.003 102 N HN 0.282 nan 8.380 nan 0.000 0.424 103 T N -1.529 113.101 114.554 0.126 0.000 2.812 103 T HA -0.116 4.231 4.350 -0.005 0.000 0.264 103 T C 1.812 176.656 174.700 0.239 0.000 1.042 103 T CA 1.257 63.484 62.100 0.211 0.000 1.140 103 T CB -0.361 68.648 68.868 0.234 0.000 0.870 103 T HN 0.081 nan 8.240 nan 0.000 0.445 104 E N 1.217 121.514 120.200 0.161 0.000 2.118 104 E HA -0.160 4.187 4.350 -0.005 0.000 0.195 104 E C 2.402 179.082 176.600 0.133 0.000 0.992 104 E CA 1.894 58.373 56.400 0.131 0.000 0.804 104 E CB -1.494 28.258 29.700 0.087 0.000 0.741 104 E HN 0.835 nan 8.360 nan 0.000 0.458 105 T N 0.140 114.774 114.554 0.133 0.000 2.708 105 T HA -0.061 4.286 4.350 -0.005 0.000 0.266 105 T C 1.457 176.251 174.700 0.156 0.000 1.037 105 T CA 1.374 63.546 62.100 0.119 0.000 1.146 105 T CB -0.607 68.321 68.868 0.100 0.000 0.865 105 T HN 0.444 nan 8.240 nan 0.000 0.435 106 F N 1.690 121.679 119.950 0.065 0.000 2.095 106 F HA -0.068 4.457 4.527 -0.004 0.000 0.298 106 F C 1.971 177.862 175.800 0.151 0.000 1.104 106 F CA 1.027 59.073 58.000 0.076 0.000 1.232 106 F CB -0.465 38.569 39.000 0.057 0.000 0.987 106 F HN 0.092 nan 8.300 nan 0.000 0.475 107 I N -0.349 120.344 120.570 0.204 0.000 2.226 107 I HA -0.285 3.882 4.170 -0.005 0.000 0.245 107 I C 2.460 178.650 176.117 0.122 0.000 1.100 107 I CA 1.050 62.486 61.300 0.226 0.000 1.374 107 I CB -0.427 37.702 38.000 0.216 0.000 1.057 107 I HN 0.030 nan 8.210 nan 0.000 0.413 108 R N 0.856 121.404 120.500 0.080 0.000 2.083 108 R HA -0.137 4.200 4.340 -0.005 0.000 0.237 108 R C 2.200 178.522 176.300 0.037 0.000 1.137 108 R CA 1.508 57.641 56.100 0.056 0.000 0.951 108 R CB -0.802 29.528 30.300 0.050 0.000 0.851 108 R HN 0.288 nan 8.270 nan 0.000 0.434 109 L N -0.865 120.357 121.223 -0.001 0.000 2.012 109 L HA -0.297 4.040 4.340 -0.005 0.000 0.210 109 L C 2.359 179.242 176.870 0.021 0.000 1.073 109 L CA 1.435 56.272 54.840 -0.006 0.000 0.748 109 L CB -0.439 41.574 42.059 -0.077 0.000 0.891 109 L HN 0.326 nan 8.230 nan 0.000 0.431 110 C N -0.497 118.733 119.300 -0.116 0.000 2.446 110 C HA -0.088 4.369 4.460 -0.005 0.000 0.279 110 C C 2.531 177.578 174.990 0.095 0.000 1.366 110 C CA 0.166 59.111 59.018 -0.121 0.000 1.763 110 C CB -0.760 26.688 27.740 -0.485 0.000 1.929 110 C HN 0.500 nan 8.230 nan 0.000 0.509 111 E N 0.848 121.140 120.200 0.153 0.000 2.171 111 E HA -0.236 4.111 4.350 -0.005 0.000 0.197 111 E C 2.616 179.243 176.600 0.044 0.000 0.997 111 E CA 1.700 58.181 56.400 0.136 0.000 0.810 111 E CB -0.165 29.592 29.700 0.094 0.000 0.738 111 E HN 0.717 nan 8.360 nan 0.000 0.467 112 R N 0.681 121.186 120.500 0.008 0.000 2.159 112 R HA -0.095 4.242 4.340 -0.005 0.000 0.237 112 R C 0.810 176.826 176.300 -0.473 0.000 1.131 112 R CA 1.422 57.386 56.100 -0.226 0.000 0.982 112 R CB -0.956 29.173 30.300 -0.285 0.000 0.868 112 R HN 0.029 nan 8.270 nan 0.000 0.453 121 L N 3.143 124.318 121.223 -0.080 0.000 2.436 121 L HA 0.420 4.757 4.340 -0.005 0.000 0.265 121 L C 0.042 176.809 176.870 -0.171 0.000 1.168 121 L CA -0.197 54.571 54.840 -0.120 0.000 0.815 121 L CB 0.394 42.422 42.059 -0.052 0.000 1.109 121 L HN 0.434 nan 8.230 nan 0.000 0.462 122 I N 1.525 121.955 120.570 -0.233 0.000 2.355 122 I HA 0.288 4.455 4.170 -0.005 0.000 0.288 122 I C 0.679 176.808 176.117 0.019 0.000 0.999 122 I CA -0.271 60.907 61.300 -0.203 0.000 1.163 122 I CB 1.468 39.280 38.000 -0.314 0.000 1.316 122 I HN 0.577 nan 8.210 nan 0.000 0.454 123 G N 5.543 114.357 108.800 0.024 0.000 2.432 123 G HA2 0.523 4.480 3.960 -0.005 0.000 0.257 123 G HA3 0.523 4.480 3.960 -0.005 0.000 0.257 123 G C -0.627 174.372 174.900 0.165 0.000 1.238 123 G CA -0.160 45.010 45.100 0.117 0.000 0.838 123 G HN 0.375 nan 8.290 nan 0.000 0.547 124 V N 3.066 123.101 119.914 0.201 0.000 2.569 124 V HA 0.495 4.612 4.120 -0.005 0.000 0.301 124 V C -0.697 175.514 176.094 0.194 0.000 1.044 124 V CA -0.865 61.537 62.300 0.171 0.000 0.874 124 V CB 1.504 33.410 31.823 0.138 0.000 1.002 124 V HN 1.200 nan 8.190 nan 0.000 0.424 125 H N 2.305 121.437 119.070 0.102 0.000 2.894 125 H HA 0.831 5.383 4.556 -0.005 0.000 0.367 125 H C -0.133 175.267 175.328 0.121 0.000 1.144 125 H CA -0.484 55.632 56.048 0.114 0.000 1.180 125 H CB 1.458 31.305 29.762 0.142 0.000 1.758 125 H HN 0.765 nan 8.280 nan 0.000 0.541 126 C N 0.855 120.271 119.300 0.194 0.000 2.522 126 C HA 0.529 4.986 4.460 -0.005 0.000 0.301 126 C C 1.745 176.932 174.990 0.328 0.000 2.987 126 C CA 0.210 59.333 59.018 0.175 0.000 1.903 126 C CB 0.739 28.571 27.740 0.154 0.000 2.744 126 C HN 0.921 nan 8.230 nan 0.000 0.376 127 T N 0.343 115.038 114.554 0.234 0.000 2.812 127 T HA -0.074 4.273 4.350 -0.005 0.000 0.264 127 T C 1.262 175.909 174.700 -0.089 0.000 1.042 127 T CA 2.306 64.441 62.100 0.058 0.000 1.140 127 T CB -0.456 68.387 68.868 -0.042 0.000 0.870 127 T HN 0.781 nan 8.240 nan 0.000 0.445 128 H N -0.790 118.455 119.070 0.293 0.000 2.874 128 H HA 0.443 4.997 4.556 -0.004 0.000 0.264 128 H C 1.552 177.043 175.328 0.272 0.000 1.007 128 H CA 0.173 56.379 56.048 0.263 0.000 1.207 128 H CB 0.562 30.576 29.762 0.420 0.000 1.487 128 H HN 0.400 nan 8.280 nan 0.000 0.505 129 G N -0.008 108.995 108.800 0.339 0.000 2.182 129 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.248 129 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.248 129 G C 0.192 175.099 174.900 0.010 0.000 1.042 129 G CA 0.692 45.875 45.100 0.139 0.000 0.775 129 G HN 0.405 nan 8.290 nan 0.000 0.501 130 F N -0.479 119.694 119.950 0.372 0.000 2.522 130 F HA 0.242 4.766 4.527 -0.006 0.000 0.275 130 F C 2.240 178.221 175.800 0.301 0.000 0.890 130 F CA 0.675 58.961 58.000 0.476 0.000 1.157 130 F CB -0.336 39.007 39.000 0.571 0.000 1.117 130 F HN 0.076 nan 8.300 nan 0.000 0.787 131 N N 0.634 119.520 118.700 0.310 0.000 2.178 131 N HA 0.003 4.740 4.740 -0.005 0.000 0.189 131 N C 1.847 177.499 175.510 0.236 0.000 1.048 131 N CA 0.997 54.104 53.050 0.095 0.000 0.855 131 N CB -0.520 37.768 38.487 -0.332 0.000 1.028 131 N HN 0.100 nan 8.380 nan 0.000 0.441 132 R N 0.486 121.118 120.500 0.220 0.000 2.096 132 R HA -0.004 4.333 4.340 -0.005 0.000 0.235 132 R C 2.132 178.424 176.300 -0.013 0.000 1.127 132 R CA 1.290 57.481 56.100 0.152 0.000 0.968 132 R CB -0.471 29.876 30.300 0.078 0.000 0.861 132 R HN 0.259 nan 8.270 nan 0.000 0.440 133 T N -0.020 114.526 114.554 -0.013 0.000 2.674 133 T HA -0.128 4.219 4.350 -0.005 0.000 0.265 133 T C 1.897 176.377 174.700 -0.366 0.000 1.039 133 T CA 1.607 63.637 62.100 -0.117 0.000 1.150 133 T CB -0.583 68.316 68.868 0.052 0.000 0.864 133 T HN 0.534 nan 8.240 nan 0.000 0.427 134 G N 0.571 109.043 108.800 -0.546 0.000 2.476 134 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.218 134 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.218 134 G C 1.384 175.875 174.900 -0.681 0.000 1.164 134 G CA 0.701 44.960 45.100 -1.401 0.000 0.768 134 G HN 0.447 nan 8.290 nan 0.000 0.560 135 F N 1.076 120.791 119.950 -0.392 0.000 2.095 135 F HA -0.008 4.516 4.527 -0.005 0.000 0.298 135 F C 2.538 178.130 175.800 -0.347 0.000 1.104 135 F CA 1.381 59.225 58.000 -0.261 0.000 1.232 135 F CB -0.216 38.682 39.000 -0.169 0.000 0.987 135 F HN 0.048 nan 8.300 nan 0.000 0.475 136 L N -0.492 120.616 121.223 -0.192 0.000 2.109 136 L HA -0.196 4.141 4.340 -0.005 0.000 0.207 136 L C 2.438 178.936 176.870 -0.619 0.000 1.086 136 L CA 1.085 55.606 54.840 -0.530 0.000 0.760 136 L CB -0.601 40.757 42.059 -1.169 0.000 0.910 136 L HN 0.157 nan 8.230 nan 0.000 0.437 137 I N -0.834 119.330 120.570 -0.677 0.000 2.226 137 I HA -0.350 3.817 4.170 -0.005 0.000 0.245 137 I C 2.603 178.454 176.117 -0.443 0.000 1.100 137 I CA 1.170 62.053 61.300 -0.695 0.000 1.374 137 I CB -0.348 37.238 38.000 -0.690 0.000 1.057 137 I HN 0.380 nan 8.210 nan 0.000 0.413 138 C N 0.526 119.570 119.300 -0.427 0.000 2.446 138 C HA -0.092 4.365 4.460 -0.005 0.000 0.277 138 C C 3.192 177.933 174.990 -0.414 0.000 1.275 138 C CA 0.774 59.573 59.018 -0.366 0.000 1.727 138 C CB -1.197 26.327 27.740 -0.360 0.000 2.010 138 C HN 0.600 nan 8.230 nan 0.000 0.486 139 A N -0.064 122.521 122.820 -0.392 0.000 1.908 139 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 139 A C 1.951 179.396 177.584 -0.232 0.000 1.181 139 A CA 1.893 53.711 52.037 -0.366 0.000 0.627 139 A CB -0.903 18.079 19.000 -0.029 0.000 0.818 139 A HN 0.559 nan 8.150 nan 0.000 0.445 140 F N 0.488 120.337 119.950 -0.168 0.000 2.102 140 F HA -0.153 4.371 4.527 -0.006 0.000 0.298 140 F C 1.997 177.693 175.800 -0.173 0.000 1.105 140 F CA 1.859 59.825 58.000 -0.057 0.000 1.239 140 F CB -0.256 38.806 39.000 0.103 0.000 0.991 140 F HN 0.146 nan 8.300 nan 0.000 0.474 141 L N -0.691 120.482 121.223 -0.084 0.000 2.042 141 L HA -0.255 4.082 4.340 -0.005 0.000 0.210 141 L C 2.284 178.949 176.870 -0.342 0.000 1.076 141 L CA 1.168 55.778 54.840 -0.384 0.000 0.749 141 L CB -0.890 40.785 42.059 -0.641 0.000 0.893 141 L HN 0.069 nan 8.230 nan 0.000 0.432 142 V N -0.542 119.169 119.914 -0.338 0.000 2.283 142 V HA -0.205 3.912 4.120 -0.005 0.000 0.243 142 V C 2.360 178.293 176.094 -0.268 0.000 1.039 142 V CA 1.649 63.765 62.300 -0.306 0.000 1.016 142 V CB -0.411 31.019 31.823 -0.654 0.000 0.650 142 V HN 0.413 nan 8.190 nan 0.000 0.449 143 E N -0.004 119.986 120.200 -0.349 0.000 2.072 143 E HA -0.232 4.115 4.350 -0.005 0.000 0.191 143 E C 2.164 178.616 176.600 -0.247 0.000 0.985 143 E CA 1.206 57.477 56.400 -0.214 0.000 0.801 143 E CB -0.043 29.572 29.700 -0.142 0.000 0.750 143 E HN 0.284 nan 8.360 nan 0.000 0.452 144 K N 0.146 120.277 120.400 -0.449 0.000 2.242 144 K HA 0.125 4.442 4.320 -0.005 0.000 0.200 144 K C 1.495 177.912 176.600 -0.304 0.000 1.050 144 K CA 0.759 56.734 56.287 -0.520 0.000 0.981 144 K CB 0.393 32.169 32.500 -1.205 0.000 0.795 144 K HN -0.003 nan 8.250 nan 0.000 0.477 145 M N -0.162 119.298 119.600 -0.234 0.000 2.313 145 M HA 0.139 4.616 4.480 -0.005 0.000 0.273 145 M C -0.413 175.994 176.300 0.179 0.000 1.049 145 M CA 0.102 55.398 55.300 -0.007 0.000 1.004 145 M CB 0.740 33.320 32.600 -0.033 0.000 1.461 145 M HN 0.003 nan 8.290 nan 0.000 0.514 146 D N 0.251 120.697 120.400 0.076 0.000 2.772 146 D HA -0.179 4.458 4.640 -0.005 0.000 0.233 146 D C -1.204 175.227 176.300 0.218 0.000 1.143 146 D CA 0.633 54.694 54.000 0.102 0.000 0.700 146 D CB -0.588 40.252 40.800 0.067 0.000 1.076 146 D HN 0.276 nan 8.370 nan 0.000 0.430 147 W N 1.117 122.370 121.300 -0.078 0.000 2.184 147 W HA 0.361 5.018 4.660 -0.006 0.000 0.338 147 W C 1.164 177.627 176.519 -0.094 0.000 1.257 147 W CA -0.376 56.930 57.345 -0.065 0.000 1.243 147 W CB 0.216 29.644 29.460 -0.053 0.000 1.122 147 W HN 0.117 nan 8.180 nan 0.000 0.585 148 S N 1.948 117.700 115.700 0.088 0.000 2.572 148 S HA -0.003 4.464 4.470 -0.005 0.000 0.279 148 S C 0.861 175.465 174.600 0.007 0.000 1.341 148 S CA -0.594 57.616 58.200 0.017 0.000 1.043 148 S CB 0.786 63.977 63.200 -0.014 0.000 0.887 148 S HN 0.453 nan 8.310 nan 0.000 0.516 149 I N 1.775 122.265 120.570 -0.132 0.000 2.361 149 I HA -0.100 4.067 4.170 -0.005 0.000 0.251 149 I C 2.061 178.052 176.117 -0.210 0.000 1.133 149 I CA 1.577 62.709 61.300 -0.279 0.000 1.413 149 I CB -0.667 36.995 38.000 -0.564 0.000 1.073 149 I HN 0.849 nan 8.210 nan 0.000 0.424 150 E N 0.675 120.810 120.200 -0.108 0.000 2.058 150 E HA -0.205 4.142 4.350 -0.005 0.000 0.194 150 E C 2.295 178.976 176.600 0.135 0.000 0.997 150 E CA 1.753 58.226 56.400 0.122 0.000 0.801 150 E CB -0.613 29.178 29.700 0.151 0.000 0.746 150 E HN 0.595 nan 8.360 nan 0.000 0.450 151 A N 0.879 123.757 122.820 0.098 0.000 1.902 151 A HA -0.099 4.218 4.320 -0.005 0.000 0.217 151 A C 2.350 180.129 177.584 0.326 0.000 1.181 151 A CA 1.903 54.013 52.037 0.121 0.000 0.623 151 A CB -0.888 18.077 19.000 -0.059 0.000 0.818 151 A HN 0.292 nan 8.150 nan 0.000 0.443 152 A N -0.562 122.483 122.820 0.374 0.000 1.858 152 A HA -0.018 4.300 4.320 -0.005 0.000 0.216 152 A C 2.240 179.960 177.584 0.226 0.000 1.190 152 A CA 1.863 54.097 52.037 0.328 0.000 0.617 152 A CB -1.055 17.997 19.000 0.086 0.000 0.827 152 A HN 0.408 nan 8.150 nan 0.000 0.443 153 V N -0.156 119.862 119.914 0.174 0.000 2.343 153 V HA -0.230 3.887 4.120 -0.005 0.000 0.247 153 V C 3.027 179.288 176.094 0.278 0.000 1.051 153 V CA 1.979 64.413 62.300 0.224 0.000 1.036 153 V CB -1.163 30.825 31.823 0.276 0.000 0.654 153 V HN 0.622 nan 8.190 nan 0.000 0.451 154 A N -0.552 122.415 122.820 0.245 0.000 1.930 154 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 154 A C 2.386 180.096 177.584 0.211 0.000 1.175 154 A CA 2.218 54.379 52.037 0.208 0.000 0.627 154 A CB -0.828 18.271 19.000 0.165 0.000 0.815 154 A HN 0.491 nan 8.150 nan 0.000 0.443 155 T N -0.806 113.909 114.554 0.267 0.000 2.708 155 T HA -0.129 4.218 4.350 -0.005 0.000 0.266 155 T C 1.611 176.461 174.700 0.250 0.000 1.037 155 T CA 1.610 63.881 62.100 0.285 0.000 1.146 155 T CB -0.381 68.766 68.868 0.466 0.000 0.865 155 T HN 0.470 nan 8.240 nan 0.000 0.435 156 F N 2.051 122.077 119.950 0.127 0.000 2.171 156 F HA 0.049 4.571 4.527 -0.007 0.000 0.300 156 F C 2.404 178.265 175.800 0.103 0.000 1.090 156 F CA 0.811 58.862 58.000 0.085 0.000 1.293 156 F CB -0.585 38.450 39.000 0.057 0.000 1.013 156 F HN 0.134 nan 8.300 nan 0.000 0.486 157 A N -0.264 122.664 122.820 0.181 0.000 1.902 157 A HA -0.249 4.068 4.320 -0.005 0.000 0.217 157 A C 2.085 179.682 177.584 0.022 0.000 1.181 157 A CA 1.766 53.866 52.037 0.106 0.000 0.623 157 A CB -0.931 18.176 19.000 0.178 0.000 0.818 157 A HN 0.509 nan 8.150 nan 0.000 0.443 158 Q N -0.002 119.823 119.800 0.042 0.000 2.079 158 Q HA 0.004 4.341 4.340 -0.005 0.000 0.200 158 Q C 1.964 177.946 176.000 -0.030 0.000 0.974 158 Q CA 2.229 58.046 55.803 0.023 0.000 0.840 158 Q CB -0.604 28.168 28.738 0.055 0.000 0.898 158 Q HN 0.524 nan 8.270 nan 0.000 0.430 159 A N -0.383 122.393 122.820 -0.073 0.000 2.014 159 A HA 0.019 4.337 4.320 -0.005 0.000 0.218 159 A C 1.340 178.778 177.584 -0.243 0.000 1.163 159 A CA 1.294 53.256 52.037 -0.125 0.000 0.652 159 A CB -0.036 18.906 19.000 -0.097 0.000 0.808 159 A HN 0.197 nan 8.150 nan 0.000 0.449 160 R N -0.464 119.813 120.500 -0.372 0.000 2.627 160 R HA 0.243 4.580 4.340 -0.005 0.000 0.251 160 R C -3.218 172.987 176.300 -0.158 0.000 1.524 160 R CA -2.085 53.734 56.100 -0.470 0.000 1.606 160 R CB 0.597 30.271 30.300 -1.043 0.000 1.396 160 R HN 0.092 nan 8.270 nan 0.000 0.724 161 P HA 0.152 nan 4.420 nan 0.000 0.268 161 P C -2.136 175.356 177.300 0.319 0.000 1.204 161 P CA -1.009 62.171 63.100 0.135 0.000 0.768 161 P CB 0.864 32.606 31.700 0.070 0.000 0.842 162 P HA 0.090 nan 4.420 nan 0.000 0.257 162 P C 0.776 178.249 177.300 0.289 0.000 1.325 162 P CA 0.453 63.668 63.100 0.191 0.000 0.850 162 P CB -0.214 31.544 31.700 0.097 0.000 1.324 163 G N 1.395 110.431 108.800 0.392 0.000 2.584 163 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.229 163 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.229 163 G C -0.408 174.954 174.900 0.770 0.000 1.320 163 G CA -0.477 44.935 45.100 0.520 0.000 0.891 163 G HN 0.218 nan 8.290 nan 0.000 0.573 164 I N 1.550 122.530 120.570 0.683 0.000 2.668 164 I HA 0.213 4.380 4.170 -0.005 0.000 0.285 164 I C 1.312 177.630 176.117 0.336 0.000 1.168 164 I CA 0.843 62.397 61.300 0.423 0.000 1.424 164 I CB 0.182 38.349 38.000 0.279 0.000 1.377 164 I HN 0.675 nan 8.210 nan 0.000 0.560 165 Y N 3.679 124.081 120.300 0.169 0.000 2.500 165 Y HA 0.419 4.964 4.550 -0.007 0.000 0.246 165 Y C 0.324 176.217 175.900 -0.012 0.000 1.146 165 Y CA -0.914 57.214 58.100 0.048 0.000 1.230 165 Y CB -0.169 38.265 38.460 -0.043 0.000 1.214 165 Y HN 0.231 nan 8.280 nan 0.000 0.526 166 K N 1.808 122.007 120.400 -0.336 0.000 2.349 166 K HA 0.205 4.522 4.320 -0.005 0.000 0.288 166 K C 1.197 177.795 176.600 -0.003 0.000 1.058 166 K CA 0.369 56.512 56.287 -0.240 0.000 0.953 166 K CB 1.269 33.455 32.500 -0.524 0.000 0.997 166 K HN 0.525 nan 8.250 nan 0.000 0.477 167 G N 3.121 111.940 108.800 0.032 0.000 2.422 167 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.218 167 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.218 167 G C 1.021 175.989 174.900 0.113 0.000 1.146 167 G CA 0.872 46.013 45.100 0.068 0.000 0.769 167 G HN 0.776 nan 8.290 nan 0.000 0.547 168 D N -0.383 120.100 120.400 0.138 0.000 2.234 168 D HA -0.098 4.539 4.640 -0.005 0.000 0.205 168 D C 1.876 178.359 176.300 0.306 0.000 0.962 168 D CA 0.440 54.550 54.000 0.184 0.000 0.855 168 D CB -0.598 40.297 40.800 0.158 0.000 0.951 168 D HN 0.320 nan 8.370 nan 0.000 0.500 169 Y N 1.177 121.548 120.300 0.118 0.000 2.145 169 Y HA -0.018 4.528 4.550 -0.006 0.000 0.286 169 Y C 2.596 178.657 175.900 0.269 0.000 1.145 169 Y CA 0.491 58.741 58.100 0.251 0.000 1.148 169 Y CB -0.742 37.846 38.460 0.214 0.000 0.981 169 Y HN -0.044 nan 8.280 nan 0.000 0.507 170 L N -0.293 121.138 121.223 0.346 0.000 2.012 170 L HA -0.282 4.056 4.340 -0.005 0.000 0.210 170 L C 2.370 179.402 176.870 0.270 0.000 1.073 170 L CA 1.666 56.669 54.840 0.272 0.000 0.748 170 L CB -0.519 41.645 42.059 0.174 0.000 0.891 170 L HN 0.138 nan 8.230 nan 0.000 0.431 171 K N -0.473 120.038 120.400 0.185 0.000 2.057 171 K HA -0.232 4.085 4.320 -0.005 0.000 0.207 171 K C 2.086 178.803 176.600 0.195 0.000 1.049 171 K CA 1.428 57.804 56.287 0.150 0.000 0.931 171 K CB -0.087 32.468 32.500 0.093 0.000 0.714 171 K HN 0.096 nan 8.250 nan 0.000 0.440 172 E N 1.455 121.774 120.200 0.199 0.000 2.051 172 E HA -0.134 4.214 4.350 -0.005 0.000 0.192 172 E C 1.806 178.479 176.600 0.122 0.000 0.991 172 E CA 1.185 57.688 56.400 0.171 0.000 0.799 172 E CB -0.268 29.564 29.700 0.221 0.000 0.748 172 E HN 0.186 nan 8.360 nan 0.000 0.449 173 L N -0.572 120.710 121.223 0.100 0.000 2.079 173 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 173 L C 2.221 179.117 176.870 0.043 0.000 1.081 173 L CA 1.148 55.961 54.840 -0.045 0.000 0.752 173 L CB -0.391 41.581 42.059 -0.145 0.000 0.896 173 L HN 0.167 nan 8.230 nan 0.000 0.433 174 F N -0.635 119.329 119.950 0.023 0.000 2.293 174 F HA -0.086 4.444 4.527 0.005 0.000 0.297 174 F C 2.754 178.554 175.800 0.000 0.000 1.089 174 F CA 0.977 58.999 58.000 0.036 0.000 1.377 174 F CB -0.328 38.697 39.000 0.041 0.000 1.051 174 F HN -0.090 nan 8.300 nan 0.000 0.511 175 R N 0.418 121.005 120.500 0.144 0.000 2.091 175 R HA -0.138 4.199 4.340 -0.005 0.000 0.238 175 R C 2.223 178.479 176.300 -0.074 0.000 1.136 175 R CA 1.493 57.618 56.100 0.042 0.000 0.959 175 R CB -0.067 30.255 30.300 0.036 0.000 0.856 175 R HN 0.225 nan 8.270 nan 0.000 0.437 176 R N -1.606 118.769 120.500 -0.208 0.000 2.127 176 R HA -0.056 4.281 4.340 -0.005 0.000 0.217 176 R C 0.911 176.842 176.300 -0.615 0.000 1.074 176 R CA 1.033 56.827 56.100 -0.510 0.000 0.991 176 R CB 0.221 29.991 30.300 -0.882 0.000 0.895 176 R HN 0.294 nan 8.270 nan 0.000 0.450 177 Y N -1.481 118.757 120.300 -0.104 0.000 2.527 177 Y HA 0.391 4.937 4.550 -0.007 0.000 0.247 177 Y C 1.048 176.855 175.900 -0.155 0.000 1.138 177 Y CA -0.149 57.866 58.100 -0.142 0.000 1.228 177 Y CB 1.367 39.702 38.460 -0.208 0.000 1.252 177 Y HN 0.056 nan 8.280 nan 0.000 0.531 178 G N -0.477 108.313 108.800 -0.016 0.000 3.255 178 G HA2 0.443 4.400 3.960 -0.005 0.000 0.161 178 G HA3 0.443 4.400 3.960 -0.005 0.000 0.161 178 G C -1.461 173.489 174.900 0.082 0.000 1.173 178 G CA 0.150 45.258 45.100 0.013 0.000 1.106 178 G HN -0.023 nan 8.290 nan 0.000 0.650 179 D N -1.025 119.480 120.400 0.175 0.000 2.502 179 D HA 0.689 5.327 4.640 -0.005 0.000 0.249 179 D C 1.461 177.895 176.300 0.224 0.000 1.092 179 D CA 0.087 54.180 54.000 0.156 0.000 0.839 179 D CB 1.197 42.068 40.800 0.118 0.000 1.264 179 D HN 1.308 nan 8.370 nan 0.000 0.511 180 I N 0.122 120.783 120.570 0.152 0.000 2.399 180 I HA 0.199 4.366 4.170 -0.005 0.000 0.254 180 I C 2.515 178.664 176.117 0.053 0.000 1.146 180 I CA 2.854 64.233 61.300 0.131 0.000 1.412 180 I CB -1.763 36.284 38.000 0.078 0.000 1.076 180 I HN 0.877 nan 8.210 nan 0.000 0.432 181 E N 0.260 120.487 120.200 0.046 0.000 2.268 181 E HA -0.207 4.140 4.350 -0.005 0.000 0.195 181 E C 1.789 178.368 176.600 -0.035 0.000 0.995 181 E CA 1.056 57.458 56.400 0.004 0.000 0.836 181 E CB -0.564 29.148 29.700 0.019 0.000 0.763 181 E HN 0.851 nan 8.360 nan 0.000 0.491 182 E N -0.422 119.772 120.200 -0.010 0.000 2.489 182 E HA 0.282 4.629 4.350 -0.005 0.000 0.193 182 E C 0.640 176.911 176.600 -0.548 0.000 1.057 182 E CA 0.457 56.818 56.400 -0.065 0.000 0.866 182 E CB 0.187 30.008 29.700 0.201 0.000 0.916 182 E HN 0.542 nan 8.360 nan 0.000 0.500 183 A N 3.794 126.150 122.820 -0.772 0.000 2.520 183 A HA 0.208 4.525 4.320 -0.005 0.000 0.245 183 A C -1.946 175.261 177.584 -0.629 0.000 1.072 183 A CA -0.882 50.408 52.037 -1.246 0.000 0.761 183 A CB -0.218 18.444 19.000 -0.564 0.000 1.004 183 A HN -0.078 nan 8.150 nan 0.000 0.499 184 P HA 0.326 nan 4.420 nan 0.000 0.274 184 P C -2.662 174.567 177.300 -0.119 0.000 1.231 184 P CA -1.268 61.711 63.100 -0.201 0.000 0.790 184 P CB 0.068 31.721 31.700 -0.078 0.000 0.951 185 P HA 0.242 nan 4.420 nan 0.000 0.274 185 P C -2.394 174.910 177.300 0.006 0.000 1.237 185 P CA -1.677 61.404 63.100 -0.030 0.000 0.793 185 P CB -0.992 30.694 31.700 -0.024 0.000 0.977 186 P HA 0.170 nan 4.420 nan 0.000 0.268 186 P C -2.128 175.199 177.300 0.045 0.000 1.204 186 P CA -0.951 62.182 63.100 0.055 0.000 0.768 186 P CB -0.845 30.887 31.700 0.053 0.000 0.842 187 P HA 0.126 nan 4.420 nan 0.000 0.274 187 P C 0.166 177.454 177.300 -0.020 0.000 1.260 187 P CA -0.310 62.807 63.100 0.029 0.000 0.793 187 P CB 0.633 32.365 31.700 0.054 0.000 1.048 188 L N 0.097 121.282 121.223 -0.064 0.000 2.525 188 L HA -0.013 4.324 4.340 -0.005 0.000 0.278 188 L C 1.140 177.876 176.870 -0.224 0.000 1.218 188 L CA -0.579 54.189 54.840 -0.119 0.000 0.878 188 L CB -0.408 41.578 42.059 -0.120 0.000 1.127 188 L HN 0.296 nan 8.230 nan 0.000 0.492 189 L N 6.453 127.516 121.223 -0.265 0.000 2.628 189 L HA 0.101 4.438 4.340 -0.005 0.000 0.274 189 L C -1.917 174.593 176.870 -0.600 0.000 1.209 189 L CA -0.573 53.982 54.840 -0.475 0.000 0.930 189 L CB -0.153 41.691 42.059 -0.358 0.000 1.183 189 L HN 0.344 nan 8.230 nan 0.000 0.492 190 P HA 0.027 nan 4.420 nan 0.000 0.266 190 P C -0.070 176.751 177.300 -0.799 0.000 1.193 190 P CA -0.049 62.496 63.100 -0.925 0.000 0.770 190 P CB 0.537 31.306 31.700 -1.552 0.000 0.836 191 D N 1.042 121.161 120.400 -0.469 0.000 2.178 191 D HA -0.128 4.509 4.640 -0.005 0.000 0.201 191 D C 1.584 177.739 176.300 -0.241 0.000 0.980 191 D CA 1.014 54.846 54.000 -0.280 0.000 0.842 191 D CB -0.392 40.330 40.800 -0.129 0.000 0.948 191 D HN 0.619 nan 8.370 nan 0.000 0.472 192 W N -0.073 121.114 121.300 -0.189 0.000 2.611 192 W HA -0.022 4.636 4.660 -0.003 0.000 0.251 192 W C 0.837 177.257 176.519 -0.165 0.000 1.265 192 W CA -0.008 57.241 57.345 -0.160 0.000 1.295 192 W CB -1.230 28.132 29.460 -0.164 0.000 1.129 192 W HN -0.014 nan 8.180 nan 0.000 0.630 193 C N 0.649 119.539 119.300 -0.684 0.000 2.539 193 C HA 0.169 4.626 4.460 -0.005 0.000 0.268 193 C C 1.992 176.825 174.990 -0.261 0.000 1.395 193 C CA 0.326 59.006 59.018 -0.564 0.000 1.757 193 C CB -2.085 25.120 27.740 -0.892 0.000 1.851 193 C HN 0.204 nan 8.230 nan 0.000 0.545 194 F N 2.006 121.828 119.950 -0.213 0.000 2.578 194 F HA 0.454 4.979 4.527 -0.005 0.000 0.376 194 F C 0.372 176.138 175.800 -0.056 0.000 1.085 194 F CA 0.013 57.936 58.000 -0.129 0.000 1.260 194 F CB -0.363 38.572 39.000 -0.109 0.000 1.095 194 F HN 0.428 nan 8.300 nan 0.000 0.573 195 E N 1.640 121.813 120.200 -0.044 0.000 2.314 195 E HA 0.253 4.600 4.350 -0.005 0.000 0.272 195 E C -1.802 174.791 176.600 -0.012 0.000 0.884 195 E CA -0.906 55.488 56.400 -0.010 0.000 0.753 195 E CB 2.444 32.146 29.700 0.004 0.000 1.213 195 E HN 0.724 nan 8.360 nan 0.000 0.432 196 D N 2.270 122.670 120.400 -0.001 0.000 2.339 196 D HA 0.045 4.682 4.640 -0.005 0.000 0.241 196 D C 0.095 176.398 176.300 0.005 0.000 1.183 196 D CA -0.093 53.906 54.000 -0.002 0.000 0.859 196 D CB 0.901 41.702 40.800 0.002 0.000 1.067 196 D HN 0.332 nan 8.370 nan 0.000 0.484 197 D N 2.944 123.344 120.400 0.001 0.000 2.263 197 D HA -0.146 4.491 4.640 -0.005 0.000 0.208 197 D C 0.892 177.197 176.300 0.009 0.000 0.971 197 D CA 0.956 54.959 54.000 0.005 0.000 0.867 197 D CB 0.380 41.181 40.800 0.001 0.000 0.929 197 D HN 0.521 nan 8.370 nan 0.000 0.492 198 E N 0.400 120.604 120.200 0.007 0.000 2.479 198 E HA 0.055 4.402 4.350 -0.005 0.000 0.193 198 E C 0.040 176.648 176.600 0.012 0.000 1.049 198 E CA 0.006 56.411 56.400 0.008 0.000 0.870 198 E CB 0.295 29.999 29.700 0.005 0.000 0.944 198 E HN 0.169 nan 8.360 nan 0.000 0.492 199 D N 0.000 120.409 120.400 0.015 0.000 6.856 199 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 199 D CA 0.000 54.011 54.000 0.019 0.000 0.868 199 D CB 0.000 40.813 40.800 0.021 0.000 0.688 199 D HN 0.000 nan 8.370 nan 0.000 0.683