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 1dqn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MICSVTGKPV KDVLSTFFKD RNDVLESEVK KFHLLATFEE CKALAADTAR DATA SEQUENCE RMNEYYKDVA EPVTLVALLT GAYLYASLLT VHLTFPYTLH FVKVSSYKGT DATA SEQUENCE RQESVVFDEE DLKQLKEKRE VVLIDEYVDS GHTIFSIQEQ IKHAKICSCF DATA SEQUENCE VKDVDAIKKH SALADTKMFY GYTPMPKGSW LIGFGLDDNG LRRGWAHLFD DATA SEQUENCE INLSESEVTE FRRRLTEHIK GLNINGVNRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 I N -2.830 117.730 120.570 -0.016 0.000 3.042 2 I HA 0.845 5.015 4.170 -0.001 0.000 0.310 2 I C 0.236 176.334 176.117 -0.031 0.000 1.117 2 I CA -1.357 59.931 61.300 -0.019 0.000 1.003 2 I CB 1.539 39.530 38.000 -0.015 0.000 1.228 2 I HN 0.339 nan 8.210 nan 0.000 0.443 3 C N 3.406 122.688 119.300 -0.030 0.000 2.629 3 C HA 0.237 4.697 4.460 -0.001 0.000 0.410 3 C C 1.958 176.927 174.990 -0.035 0.000 1.339 3 C CA 0.478 59.475 59.018 -0.036 0.000 1.810 3 C CB -0.048 27.679 27.740 -0.022 0.000 2.549 3 C HN 0.949 nan 8.230 nan 0.000 0.589 4 S N 3.734 119.406 115.700 -0.047 0.000 2.603 4 S HA -0.049 4.421 4.470 -0.001 0.000 0.229 4 S C 1.032 175.606 174.600 -0.043 0.000 0.972 4 S CA 1.021 59.192 58.200 -0.049 0.000 0.935 4 S CB -0.182 62.978 63.200 -0.067 0.000 0.769 4 S HN 0.761 nan 8.310 nan 0.000 0.536 5 V N 2.060 121.953 119.914 -0.036 0.000 2.599 5 V HA -0.002 4.117 4.120 -0.001 0.000 0.237 5 V C 2.943 179.024 176.094 -0.022 0.000 1.081 5 V CA 1.611 63.892 62.300 -0.033 0.000 1.107 5 V CB -0.634 31.169 31.823 -0.033 0.000 0.808 5 V HN 0.745 nan 8.190 nan 0.000 0.486 6 T N -2.214 112.332 114.554 -0.012 0.000 3.043 6 T HA 0.201 4.551 4.350 -0.001 0.000 0.263 6 T C 1.635 176.332 174.700 -0.004 0.000 1.094 6 T CA 1.271 63.369 62.100 -0.003 0.000 1.127 6 T CB 0.444 69.319 68.868 0.011 0.000 0.905 6 T HN 1.081 nan 8.240 nan 0.000 0.490 7 G N 1.432 110.226 108.800 -0.009 0.000 2.179 7 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.260 7 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.260 7 G C -0.017 174.882 174.900 -0.003 0.000 0.977 7 G CA 0.343 45.438 45.100 -0.009 0.000 0.641 7 G HN 0.865 nan 8.290 nan 0.000 0.533 8 K N 1.223 121.624 120.400 0.001 0.000 2.249 8 K HA 0.451 4.771 4.320 -0.001 0.000 0.280 8 K C -2.337 174.265 176.600 0.003 0.000 1.033 8 K CA -1.888 54.404 56.287 0.008 0.000 0.946 8 K CB 0.848 33.359 32.500 0.018 0.000 1.005 8 K HN -0.016 nan 8.250 nan 0.000 0.469 9 P HA -0.085 nan 4.420 nan 0.000 0.264 9 P C 0.552 177.855 177.300 0.006 0.000 1.193 9 P CA -0.116 62.988 63.100 0.007 0.000 0.763 9 P CB 0.754 32.463 31.700 0.015 0.000 0.810 10 V N 4.998 124.910 119.914 -0.004 0.000 2.469 10 V HA -0.301 3.818 4.120 -0.001 0.000 0.251 10 V C 2.239 178.343 176.094 0.017 0.000 1.064 10 V CA 2.058 64.347 62.300 -0.017 0.000 1.066 10 V CB -1.125 30.684 31.823 -0.024 0.000 0.667 10 V HN 0.693 nan 8.190 nan 0.000 0.461 11 K N 0.067 120.488 120.400 0.036 0.000 2.063 11 K HA -0.241 4.078 4.320 -0.001 0.000 0.208 11 K C 1.524 178.167 176.600 0.073 0.000 1.048 11 K CA 2.074 58.398 56.287 0.062 0.000 0.928 11 K CB -0.492 32.039 32.500 0.051 0.000 0.713 11 K HN 0.372 nan 8.250 nan 0.000 0.442 12 D N 1.108 121.540 120.400 0.054 0.000 2.194 12 D HA -0.045 4.595 4.640 -0.001 0.000 0.204 12 D C 2.170 178.512 176.300 0.070 0.000 0.964 12 D CA 0.664 54.700 54.000 0.060 0.000 0.846 12 D CB -0.113 40.713 40.800 0.044 0.000 0.962 12 D HN 0.038 nan 8.370 nan 0.000 0.490 13 V N 1.232 121.174 119.914 0.047 0.000 2.343 13 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 13 V C 2.582 178.723 176.094 0.078 0.000 1.051 13 V CA 1.210 63.534 62.300 0.040 0.000 1.036 13 V CB -0.414 31.372 31.823 -0.063 0.000 0.654 13 V HN 0.203 nan 8.190 nan 0.000 0.451 14 L N 0.577 121.855 121.223 0.091 0.000 2.109 14 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 14 L C 2.730 179.802 176.870 0.337 0.000 1.086 14 L CA 1.703 56.687 54.840 0.240 0.000 0.760 14 L CB -0.758 41.491 42.059 0.316 0.000 0.910 14 L HN 0.547 nan 8.230 nan 0.000 0.437 15 S N -1.490 114.346 115.700 0.227 0.000 2.383 15 S HA -0.168 4.302 4.470 -0.001 0.000 0.227 15 S C 1.929 176.620 174.600 0.152 0.000 1.026 15 S CA 1.604 59.922 58.200 0.198 0.000 0.981 15 S CB -0.770 62.504 63.200 0.124 0.000 0.818 15 S HN 0.327 nan 8.310 nan 0.000 0.472 16 T N 1.587 116.215 114.554 0.123 0.000 2.777 16 T HA 0.044 4.394 4.350 -0.001 0.000 0.266 16 T C 1.270 175.996 174.700 0.043 0.000 1.040 16 T CA 1.320 63.468 62.100 0.079 0.000 1.141 16 T CB -0.568 68.353 68.868 0.088 0.000 0.868 16 T HN 0.476 nan 8.240 nan 0.000 0.444 17 F N 0.748 120.650 119.950 -0.081 0.000 2.134 17 F HA -0.023 4.504 4.527 -0.001 0.000 0.299 17 F C 1.431 176.970 175.800 -0.434 0.000 1.097 17 F CA 1.348 59.175 58.000 -0.289 0.000 1.264 17 F CB -0.240 38.510 39.000 -0.417 0.000 1.001 17 F HN 0.136 nan 8.300 nan 0.000 0.479 18 F N 0.321 120.217 119.950 -0.090 0.000 2.797 18 F HA 0.122 4.649 4.527 0.000 0.000 0.302 18 F C 0.930 176.633 175.800 -0.162 0.000 1.130 18 F CA -0.078 57.805 58.000 -0.196 0.000 1.387 18 F CB -0.299 38.688 39.000 -0.022 0.000 1.107 18 F HN -0.301 nan 8.300 nan 0.000 0.577 19 K N 1.722 122.128 120.400 0.009 0.000 2.412 19 K HA -0.059 4.260 4.320 -0.001 0.000 0.284 19 K C -0.182 176.388 176.600 -0.050 0.000 1.046 19 K CA 0.130 56.416 56.287 -0.001 0.000 0.999 19 K CB 0.089 32.587 32.500 -0.002 0.000 0.941 19 K HN 0.100 nan 8.250 nan 0.000 0.474 20 D N 2.622 123.009 120.400 -0.021 0.000 2.697 20 D HA -0.206 4.434 4.640 -0.001 0.000 0.235 20 D C -0.518 175.747 176.300 -0.058 0.000 1.167 20 D CA 1.015 54.996 54.000 -0.030 0.000 0.656 20 D CB -0.490 40.292 40.800 -0.029 0.000 1.025 20 D HN 0.604 nan 8.370 nan 0.000 0.419 21 R N 0.242 120.706 120.500 -0.060 0.000 2.549 21 R HA 0.387 4.727 4.340 -0.001 0.000 0.267 21 R C 1.170 177.464 176.300 -0.010 0.000 1.045 21 R CA -0.619 55.431 56.100 -0.083 0.000 1.115 21 R CB 0.697 30.919 30.300 -0.130 0.000 1.121 21 R HN -0.021 nan 8.270 nan 0.000 0.543 22 N N 1.111 119.815 118.700 0.007 0.000 2.299 22 N HA 0.013 4.752 4.740 -0.001 0.000 0.246 22 N C -0.834 174.716 175.510 0.067 0.000 1.254 22 N CA 0.194 53.263 53.050 0.032 0.000 0.879 22 N CB 0.714 39.210 38.487 0.014 0.000 1.214 22 N HN 0.558 nan 8.380 nan 0.000 0.510 23 D N -0.769 119.704 120.400 0.121 0.000 2.620 23 D HA 0.170 4.810 4.640 -0.001 0.000 0.260 23 D C -0.119 176.338 176.300 0.262 0.000 1.367 23 D CA -0.577 53.531 54.000 0.180 0.000 0.805 23 D CB 0.219 41.163 40.800 0.240 0.000 1.096 23 D HN -0.131 nan 8.370 nan 0.000 0.488 24 V N 0.102 120.158 119.914 0.236 0.000 3.036 24 V HA 0.321 4.441 4.120 -0.001 0.000 0.288 24 V C -1.602 174.594 176.094 0.169 0.000 1.407 24 V CA -0.890 61.572 62.300 0.270 0.000 0.983 24 V CB 1.892 34.006 31.823 0.485 0.000 1.128 24 V HN 0.140 nan 8.190 nan 0.000 0.439 25 L N 4.178 125.483 121.223 0.136 0.000 2.399 25 L HA 0.441 4.781 4.340 -0.001 0.000 0.266 25 L C 1.577 178.482 176.870 0.058 0.000 1.114 25 L CA -0.088 54.800 54.840 0.080 0.000 0.804 25 L CB 1.389 43.484 42.059 0.060 0.000 1.146 25 L HN 0.984 nan 8.230 nan 0.000 0.451 26 E N 0.403 120.620 120.200 0.028 0.000 2.097 26 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 26 E C 1.737 178.329 176.600 -0.012 0.000 1.000 26 E CA 1.792 58.191 56.400 -0.001 0.000 0.804 26 E CB -0.428 29.272 29.700 0.000 0.000 0.740 26 E HN 0.658 nan 8.360 nan 0.000 0.454 27 S N 0.110 115.812 115.700 0.004 0.000 2.474 27 S HA -0.115 4.354 4.470 -0.001 0.000 0.235 27 S C 1.687 176.287 174.600 -0.001 0.000 0.997 27 S CA 0.979 59.177 58.200 -0.002 0.000 0.949 27 S CB -0.246 62.955 63.200 0.001 0.000 0.766 27 S HN 0.407 nan 8.310 nan 0.000 0.517 28 E N 0.682 120.901 120.200 0.032 0.000 2.385 28 E HA 0.088 4.437 4.350 -0.001 0.000 0.194 28 E C 1.773 178.444 176.600 0.118 0.000 1.013 28 E CA 0.370 56.815 56.400 0.075 0.000 0.866 28 E CB -0.068 29.739 29.700 0.179 0.000 0.832 28 E HN 0.377 nan 8.360 nan 0.000 0.500 29 V N 2.918 122.831 119.914 -0.001 0.000 2.324 29 V HA -0.324 3.796 4.120 -0.001 0.000 0.250 29 V C 2.304 178.325 176.094 -0.122 0.000 1.060 29 V CA 2.313 64.475 62.300 -0.231 0.000 1.042 29 V CB -0.642 30.848 31.823 -0.555 0.000 0.650 29 V HN 0.368 nan 8.190 nan 0.000 0.450 30 K N 1.197 121.552 120.400 -0.075 0.000 2.442 30 K HA -0.183 4.137 4.320 -0.001 0.000 0.198 30 K C 1.990 178.563 176.600 -0.045 0.000 1.042 30 K CA 1.462 57.739 56.287 -0.017 0.000 0.958 30 K CB -0.267 32.233 32.500 0.000 0.000 0.766 30 K HN 0.459 nan 8.250 nan 0.000 0.474 31 K N 0.939 121.217 120.400 -0.203 0.000 2.288 31 K HA -0.029 4.291 4.320 -0.001 0.000 0.201 31 K C -0.595 175.466 176.600 -0.898 0.000 1.048 31 K CA 0.364 56.335 56.287 -0.526 0.000 0.956 31 K CB 0.059 32.124 32.500 -0.725 0.000 0.746 31 K HN 0.090 nan 8.250 nan 0.000 0.461 32 F N 1.510 121.325 119.950 -0.225 0.000 2.391 32 F HA 0.249 4.775 4.527 -0.002 0.000 0.359 32 F C -0.308 175.546 175.800 0.091 0.000 1.122 32 F CA -0.858 57.041 58.000 -0.168 0.000 1.120 32 F CB 0.984 39.868 39.000 -0.193 0.000 1.142 32 F HN -0.010 nan 8.300 nan 0.000 0.483 33 H N 3.606 122.953 119.070 0.461 0.000 2.519 33 H HA 0.357 4.912 4.556 -0.001 0.000 0.316 33 H C -0.442 175.102 175.328 0.361 0.000 1.065 33 H CA -0.998 55.253 56.048 0.337 0.000 1.264 33 H CB 1.463 31.317 29.762 0.153 0.000 1.413 33 H HN 0.593 nan 8.280 nan 0.000 0.465 34 L N 4.713 126.133 121.223 0.329 0.000 2.418 34 L HA 0.043 4.383 4.340 -0.001 0.000 0.274 34 L C 0.032 176.859 176.870 -0.072 0.000 1.135 34 L CA 0.060 54.844 54.840 -0.095 0.000 0.870 34 L CB 0.218 42.148 42.059 -0.216 0.000 1.154 34 L HN 0.763 nan 8.230 nan 0.000 0.462 35 L N 5.265 126.383 121.223 -0.175 0.000 2.286 35 L HA 0.435 4.775 4.340 -0.001 0.000 0.203 35 L C 0.565 177.438 176.870 0.005 0.000 1.068 35 L CA 0.345 55.117 54.840 -0.114 0.000 0.811 35 L CB 0.026 41.828 42.059 -0.428 0.000 0.989 35 L HN 0.729 nan 8.230 nan 0.000 0.467 36 A N -0.047 122.677 122.820 -0.160 0.000 2.459 36 A HA 0.532 4.852 4.320 -0.001 0.000 0.296 36 A C -0.141 177.359 177.584 -0.139 0.000 1.039 36 A CA -0.451 51.528 52.037 -0.097 0.000 0.698 36 A CB 0.861 19.837 19.000 -0.040 0.000 1.261 36 A HN 0.147 nan 8.150 nan 0.000 0.405 37 T N -0.410 114.094 114.554 -0.084 0.000 2.813 37 T HA 0.329 4.679 4.350 -0.001 0.000 0.297 37 T C 0.949 175.806 174.700 0.261 0.000 1.036 37 T CA 0.024 62.155 62.100 0.051 0.000 1.044 37 T CB 0.190 69.064 68.868 0.011 0.000 0.993 37 T HN 0.850 nan 8.240 nan 0.000 0.535 38 F N 1.379 121.507 119.950 0.296 0.000 2.126 38 F HA -0.056 4.471 4.527 0.000 0.000 0.299 38 F C 2.262 178.107 175.800 0.075 0.000 1.096 38 F CA 1.646 59.694 58.000 0.081 0.000 1.255 38 F CB -0.729 38.229 39.000 -0.070 0.000 0.997 38 F HN 0.659 nan 8.300 nan 0.000 0.479 39 E N 0.466 120.701 120.200 0.059 0.000 2.077 39 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 39 E C 2.158 178.720 176.600 -0.064 0.000 0.989 39 E CA 1.550 57.902 56.400 -0.080 0.000 0.800 39 E CB -0.391 29.302 29.700 -0.013 0.000 0.746 39 E HN 0.608 nan 8.360 nan 0.000 0.452 40 E N -0.110 120.079 120.200 -0.019 0.000 2.106 40 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 40 E C 2.272 178.845 176.600 -0.045 0.000 0.984 40 E CA 1.079 57.458 56.400 -0.035 0.000 0.806 40 E CB -0.119 29.559 29.700 -0.036 0.000 0.750 40 E HN 0.219 nan 8.360 nan 0.000 0.458 41 C N 1.069 120.338 119.300 -0.052 0.000 2.425 41 C HA -0.085 4.375 4.460 -0.001 0.000 0.277 41 C C 2.364 177.330 174.990 -0.040 0.000 1.280 41 C CA 0.540 59.469 59.018 -0.148 0.000 1.744 41 C CB -0.555 26.945 27.740 -0.400 0.000 1.989 41 C HN 0.369 nan 8.230 nan 0.000 0.491 42 K N 1.039 121.403 120.400 -0.062 0.000 2.148 42 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 42 K C 2.219 178.815 176.600 -0.007 0.000 1.050 42 K CA 1.434 57.694 56.287 -0.046 0.000 0.942 42 K CB -0.250 32.111 32.500 -0.231 0.000 0.724 42 K HN 0.505 nan 8.250 nan 0.000 0.446 43 A N 1.425 124.222 122.820 -0.038 0.000 1.898 43 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 43 A C 2.100 179.682 177.584 -0.002 0.000 1.181 43 A CA 1.073 53.091 52.037 -0.032 0.000 0.620 43 A CB -0.531 18.445 19.000 -0.041 0.000 0.819 43 A HN 0.132 nan 8.150 nan 0.000 0.442 44 L N -0.731 120.489 121.223 -0.005 0.000 2.046 44 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 44 L C 3.070 179.975 176.870 0.058 0.000 1.077 44 L CA 1.065 55.906 54.840 0.003 0.000 0.747 44 L CB -0.574 41.404 42.059 -0.134 0.000 0.896 44 L HN 0.429 nan 8.230 nan 0.000 0.432 45 A N 0.094 122.991 122.820 0.129 0.000 1.898 45 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 45 A C 2.541 180.236 177.584 0.185 0.000 1.181 45 A CA 1.602 53.822 52.037 0.304 0.000 0.620 45 A CB -0.656 18.590 19.000 0.411 0.000 0.819 45 A HN 0.385 nan 8.150 nan 0.000 0.442 46 A N -0.134 122.747 122.820 0.102 0.000 1.933 46 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 46 A C 1.825 179.411 177.584 0.003 0.000 1.175 46 A CA 2.128 54.164 52.037 -0.001 0.000 0.628 46 A CB -0.615 18.302 19.000 -0.137 0.000 0.814 46 A HN 0.536 nan 8.150 nan 0.000 0.444 47 D N -0.390 120.026 120.400 0.026 0.000 2.144 47 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 47 D C 2.187 178.517 176.300 0.050 0.000 0.978 47 D CA 2.174 56.191 54.000 0.028 0.000 0.833 47 D CB -0.151 40.677 40.800 0.046 0.000 0.961 47 D HN 0.489 nan 8.370 nan 0.000 0.470 48 T N -2.195 112.411 114.554 0.086 0.000 2.867 48 T HA 0.039 4.389 4.350 -0.001 0.000 0.268 48 T C 2.043 176.764 174.700 0.035 0.000 1.057 48 T CA 1.148 63.305 62.100 0.095 0.000 1.136 48 T CB -0.484 68.501 68.868 0.196 0.000 0.874 48 T HN 0.113 nan 8.240 nan 0.000 0.466 49 A N 2.089 124.941 122.820 0.053 0.000 1.873 49 A HA 0.023 4.342 4.320 -0.001 0.000 0.215 49 A C 2.519 180.141 177.584 0.064 0.000 1.186 49 A CA 1.530 53.599 52.037 0.054 0.000 0.616 49 A CB -0.798 18.265 19.000 0.104 0.000 0.823 49 A HN 0.513 nan 8.150 nan 0.000 0.442 50 R N -0.408 120.117 120.500 0.041 0.000 2.096 50 R HA -0.162 4.178 4.340 -0.001 0.000 0.240 50 R C 2.385 178.717 176.300 0.053 0.000 1.139 50 R CA 1.854 57.977 56.100 0.039 0.000 0.952 50 R CB -0.268 30.038 30.300 0.010 0.000 0.854 50 R HN 0.510 nan 8.270 nan 0.000 0.436 51 R N -0.348 120.180 120.500 0.047 0.000 2.092 51 R HA -0.042 4.298 4.340 -0.001 0.000 0.231 51 R C 2.420 178.732 176.300 0.021 0.000 1.119 51 R CA 1.796 57.944 56.100 0.080 0.000 0.970 51 R CB -0.142 30.247 30.300 0.148 0.000 0.864 51 R HN 0.331 nan 8.270 nan 0.000 0.440 52 M N 0.338 119.844 119.600 -0.157 0.000 2.175 52 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 52 M C 1.494 177.828 176.300 0.056 0.000 1.063 52 M CA 1.253 56.380 55.300 -0.289 0.000 1.119 52 M CB -0.362 32.115 32.600 -0.204 0.000 1.377 52 M HN 0.084 nan 8.290 nan 0.000 0.415 53 N N 0.444 119.277 118.700 0.221 0.000 2.166 53 N HA -0.149 4.591 4.740 -0.001 0.000 0.186 53 N C 1.664 177.264 175.510 0.151 0.000 1.019 53 N CA 1.137 54.374 53.050 0.311 0.000 0.856 53 N CB -0.312 38.320 38.487 0.242 0.000 0.993 53 N HN 0.286 nan 8.380 nan 0.000 0.426 54 E N 0.020 120.277 120.200 0.095 0.000 2.072 54 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 54 E C 1.766 178.377 176.600 0.019 0.000 0.982 54 E CA 0.484 56.920 56.400 0.060 0.000 0.803 54 E CB -0.333 29.406 29.700 0.066 0.000 0.755 54 E HN 0.422 nan 8.360 nan 0.000 0.453 55 Y N -0.307 119.915 120.300 -0.130 0.000 2.181 55 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 55 Y C 1.304 176.958 175.900 -0.410 0.000 1.146 55 Y CA 1.655 59.594 58.100 -0.268 0.000 1.164 55 Y CB -0.176 38.099 38.460 -0.309 0.000 0.982 55 Y HN 0.062 nan 8.280 nan 0.000 0.515 56 Y N 0.640 120.784 120.300 -0.260 0.000 2.524 56 Y HA 0.099 4.649 4.550 -0.001 0.000 0.266 56 Y C 1.904 177.661 175.900 -0.238 0.000 1.180 56 Y CA -0.294 57.536 58.100 -0.450 0.000 1.244 56 Y CB -0.017 37.756 38.460 -1.145 0.000 1.125 56 Y HN 0.106 nan 8.280 nan 0.000 0.524 57 K N -0.450 119.955 120.400 0.009 0.000 2.160 57 K HA -0.190 4.130 4.320 -0.001 0.000 0.206 57 K C 0.089 176.724 176.600 0.059 0.000 1.047 57 K CA 2.028 58.359 56.287 0.073 0.000 0.930 57 K CB -0.052 32.475 32.500 0.044 0.000 0.720 57 K HN 0.185 nan 8.250 nan 0.000 0.450 58 D N 1.350 121.757 120.400 0.012 0.000 2.462 58 D HA 0.064 4.703 4.640 -0.001 0.000 0.221 58 D C -0.307 176.009 176.300 0.027 0.000 1.173 58 D CA -0.207 53.800 54.000 0.012 0.000 0.831 58 D CB 0.717 41.504 40.800 -0.021 0.000 1.001 58 D HN 0.024 nan 8.370 nan 0.000 0.499 59 V N 1.442 121.393 119.914 0.062 0.000 2.694 59 V HA 0.091 4.211 4.120 -0.001 0.000 0.306 59 V C 1.269 177.403 176.094 0.065 0.000 1.054 59 V CA 0.460 62.809 62.300 0.081 0.000 1.161 59 V CB 1.203 33.089 31.823 0.105 0.000 0.916 59 V HN 0.243 nan 8.190 nan 0.000 0.490 60 A N 5.363 128.213 122.820 0.051 0.000 2.178 60 A HA 0.257 4.576 4.320 -0.001 0.000 0.211 60 A C 0.673 178.281 177.584 0.041 0.000 1.157 60 A CA 0.764 52.825 52.037 0.040 0.000 0.780 60 A CB -0.120 18.897 19.000 0.028 0.000 0.828 60 A HN 0.985 nan 8.150 nan 0.000 0.476 61 E N -0.770 119.459 120.200 0.049 0.000 2.408 61 E HA 0.529 4.879 4.350 -0.001 0.000 0.275 61 E C -3.213 173.420 176.600 0.056 0.000 0.935 61 E CA -2.706 53.721 56.400 0.045 0.000 0.775 61 E CB 0.782 30.507 29.700 0.041 0.000 1.277 61 E HN -0.118 nan 8.360 nan 0.000 0.455 62 P HA 0.001 nan 4.420 nan 0.000 0.264 62 P C -0.569 176.779 177.300 0.080 0.000 1.193 62 P CA -0.179 62.963 63.100 0.071 0.000 0.763 62 P CB 0.551 32.275 31.700 0.040 0.000 0.810 63 V N 3.834 123.807 119.914 0.099 0.000 2.686 63 V HA 0.113 4.233 4.120 -0.001 0.000 0.295 63 V C 0.702 176.871 176.094 0.125 0.000 1.055 63 V CA 0.286 62.599 62.300 0.023 0.000 1.050 63 V CB 0.859 32.581 31.823 -0.168 0.000 0.984 63 V HN 0.512 nan 8.190 nan 0.000 0.482 64 T N 6.655 121.276 114.554 0.112 0.000 2.762 64 T HA 0.477 4.826 4.350 -0.001 0.000 0.303 64 T C -0.210 174.578 174.700 0.146 0.000 0.977 64 T CA -0.158 62.044 62.100 0.169 0.000 0.961 64 T CB -0.053 68.898 68.868 0.139 0.000 0.944 64 T HN 0.329 nan 8.240 nan 0.000 0.481 65 L N 3.845 125.156 121.223 0.146 0.000 2.289 65 L HA 0.606 4.945 4.340 -0.001 0.000 0.285 65 L C -0.383 176.521 176.870 0.058 0.000 1.049 65 L CA -0.968 53.894 54.840 0.037 0.000 0.804 65 L CB 1.346 43.337 42.059 -0.113 0.000 1.195 65 L HN 0.311 nan 8.230 nan 0.000 0.428 66 V N 2.831 122.758 119.914 0.021 0.000 2.409 66 V HA 0.527 4.647 4.120 -0.001 0.000 0.290 66 V C 0.235 176.286 176.094 -0.073 0.000 1.017 66 V CA -0.573 61.737 62.300 0.016 0.000 0.841 66 V CB 1.466 33.347 31.823 0.096 0.000 1.003 66 V HN 0.854 nan 8.190 nan 0.000 0.426 67 A N 5.884 128.535 122.820 -0.282 0.000 2.306 67 A HA 0.838 5.157 4.320 -0.001 0.000 0.314 67 A C -0.389 177.179 177.584 -0.026 0.000 1.164 67 A CA -0.542 51.337 52.037 -0.263 0.000 0.822 67 A CB 0.603 19.190 19.000 -0.690 0.000 1.130 67 A HN 0.836 nan 8.150 nan 0.000 0.496 68 L N 3.489 124.772 121.223 0.100 0.000 2.261 68 L HA 0.261 4.600 4.340 -0.001 0.000 0.289 68 L C -0.281 176.718 176.870 0.215 0.000 1.059 68 L CA -0.226 54.700 54.840 0.142 0.000 0.816 68 L CB 0.296 42.421 42.059 0.110 0.000 1.191 68 L HN 0.610 nan 8.230 nan 0.000 0.431 69 L N 2.931 124.295 121.223 0.234 0.000 2.467 69 L HA 0.102 4.441 4.340 -0.001 0.000 0.270 69 L C 1.363 178.316 176.870 0.139 0.000 1.205 69 L CA 0.181 55.152 54.840 0.218 0.000 0.828 69 L CB 0.750 42.906 42.059 0.160 0.000 1.101 69 L HN 0.637 nan 8.230 nan 0.000 0.479 70 T N 0.077 114.707 114.554 0.127 0.000 3.033 70 T HA -0.008 4.342 4.350 -0.001 0.000 0.248 70 T C 1.761 176.616 174.700 0.257 0.000 1.040 70 T CA 0.623 62.801 62.100 0.130 0.000 1.133 70 T CB 0.019 68.914 68.868 0.044 0.000 0.895 70 T HN 0.893 nan 8.240 nan 0.000 0.465 71 G N 1.706 110.645 108.800 0.231 0.000 2.507 71 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.221 71 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.221 71 G C 1.625 176.665 174.900 0.233 0.000 1.119 71 G CA 0.944 46.192 45.100 0.247 0.000 0.751 71 G HN 0.591 nan 8.290 nan 0.000 0.574 72 A N 0.375 123.356 122.820 0.269 0.000 2.239 72 A HA 0.172 4.491 4.320 -0.001 0.000 0.209 72 A C 1.932 179.684 177.584 0.280 0.000 1.171 72 A CA 1.266 53.459 52.037 0.261 0.000 0.768 72 A CB -0.621 18.541 19.000 0.269 0.000 0.790 72 A HN 0.775 nan 8.150 nan 0.000 0.478 73 Y N -1.546 118.880 120.300 0.211 0.000 2.207 73 Y HA -0.157 4.393 4.550 -0.001 0.000 0.287 73 Y C 1.776 177.726 175.900 0.083 0.000 1.156 73 Y CA 1.432 59.647 58.100 0.191 0.000 1.182 73 Y CB -0.488 37.967 38.460 -0.008 0.000 0.979 73 Y HN 0.178 nan 8.280 nan 0.000 0.521 74 L N -0.789 119.859 121.223 -0.958 0.000 2.023 74 L HA -0.177 4.162 4.340 -0.001 0.000 0.205 74 L C 2.614 179.277 176.870 -0.345 0.000 1.073 74 L CA 1.830 56.197 54.840 -0.788 0.000 0.745 74 L CB -0.666 40.814 42.059 -0.966 0.000 0.900 74 L HN 0.398 nan 8.230 nan 0.000 0.435 75 Y N 0.834 120.844 120.300 -0.482 0.000 2.165 75 Y HA -0.296 4.254 4.550 -0.001 0.000 0.286 75 Y C 2.360 178.229 175.900 -0.052 0.000 1.155 75 Y CA 1.402 59.380 58.100 -0.205 0.000 1.164 75 Y CB -0.656 37.764 38.460 -0.068 0.000 0.978 75 Y HN 0.217 nan 8.280 nan 0.000 0.513 76 A N -0.302 122.408 122.820 -0.183 0.000 1.933 76 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 76 A C 2.508 179.989 177.584 -0.171 0.000 1.175 76 A CA 2.321 54.216 52.037 -0.238 0.000 0.628 76 A CB -1.326 17.660 19.000 -0.023 0.000 0.814 76 A HN 0.624 nan 8.150 nan 0.000 0.444 77 S N -0.183 115.468 115.700 -0.081 0.000 2.402 77 S HA -0.021 4.448 4.470 -0.001 0.000 0.229 77 S C 1.761 176.294 174.600 -0.111 0.000 1.021 77 S CA 1.329 59.491 58.200 -0.063 0.000 0.974 77 S CB -0.585 62.600 63.200 -0.025 0.000 0.800 77 S HN 0.455 nan 8.310 nan 0.000 0.484 78 L N -0.075 121.094 121.223 -0.089 0.000 2.341 78 L HA 0.207 4.547 4.340 -0.001 0.000 0.214 78 L C 2.402 179.230 176.870 -0.069 0.000 1.115 78 L CA 0.416 55.238 54.840 -0.029 0.000 0.820 78 L CB -0.350 41.801 42.059 0.153 0.000 0.944 78 L HN 0.313 nan 8.230 nan 0.000 0.452 79 L N -0.407 120.679 121.223 -0.229 0.000 2.121 79 L HA -0.073 4.267 4.340 -0.001 0.000 0.200 79 L C 2.701 179.440 176.870 -0.218 0.000 1.077 79 L CA 2.029 56.719 54.840 -0.250 0.000 0.766 79 L CB -0.648 41.069 42.059 -0.570 0.000 0.931 79 L HN 0.284 nan 8.230 nan 0.000 0.452 80 T N -1.934 112.453 114.554 -0.278 0.000 2.759 80 T HA -0.202 4.148 4.350 -0.001 0.000 0.269 80 T C 1.826 176.447 174.700 -0.132 0.000 1.042 80 T CA 1.714 63.655 62.100 -0.264 0.000 1.140 80 T CB -1.650 67.097 68.868 -0.201 0.000 0.864 80 T HN 0.327 nan 8.240 nan 0.000 0.455 81 V N -0.859 118.947 119.914 -0.180 0.000 2.867 81 V HA -0.083 4.037 4.120 -0.001 0.000 0.260 81 V C 1.983 178.044 176.094 -0.055 0.000 1.099 81 V CA 1.482 63.691 62.300 -0.152 0.000 1.122 81 V CB -1.172 30.448 31.823 -0.339 0.000 0.708 81 V HN 0.584 nan 8.190 nan 0.000 0.490 82 H N -0.268 118.854 119.070 0.088 0.000 2.652 82 H HA 0.481 5.037 4.556 -0.001 0.000 0.274 82 H C 0.750 176.072 175.328 -0.009 0.000 1.021 82 H CA -0.407 55.674 56.048 0.055 0.000 1.187 82 H CB 0.283 30.068 29.762 0.038 0.000 1.505 82 H HN 0.401 nan 8.280 nan 0.000 0.530 83 L N 1.738 122.967 121.223 0.010 0.000 2.397 83 L HA 0.094 4.434 4.340 -0.001 0.000 0.271 83 L C 1.300 178.116 176.870 -0.090 0.000 1.148 83 L CA 0.210 54.969 54.840 -0.136 0.000 0.825 83 L CB 1.029 42.784 42.059 -0.507 0.000 1.117 83 L HN 0.125 nan 8.230 nan 0.000 0.456 84 T N -1.829 112.701 114.554 -0.039 0.000 3.132 84 T HA 0.255 4.605 4.350 -0.001 0.000 0.274 84 T C -0.127 174.640 174.700 0.111 0.000 1.011 84 T CA -0.435 61.691 62.100 0.044 0.000 0.899 84 T CB -0.292 68.636 68.868 0.101 0.000 1.089 84 T HN 0.313 nan 8.240 nan 0.000 0.543 85 F N 0.329 120.363 119.950 0.140 0.000 2.575 85 F HA 0.889 5.415 4.527 -0.001 0.000 0.330 85 F C -2.892 172.985 175.800 0.129 0.000 1.056 85 F CA -3.342 54.728 58.000 0.118 0.000 0.964 85 F CB 0.217 39.298 39.000 0.136 0.000 1.258 85 F HN -0.283 nan 8.300 nan 0.000 0.484 86 P HA 0.241 nan 4.420 nan 0.000 0.275 86 P C -1.661 175.709 177.300 0.116 0.000 1.227 86 P CA 0.258 63.369 63.100 0.018 0.000 0.781 86 P CB 0.783 32.497 31.700 0.024 0.000 0.906 87 Y N -1.621 118.636 120.300 -0.070 0.000 2.677 87 Y HA 0.633 5.183 4.550 -0.001 0.000 0.334 87 Y C -0.941 174.915 175.900 -0.075 0.000 1.196 87 Y CA -1.148 56.920 58.100 -0.054 0.000 1.059 87 Y CB 0.476 38.872 38.460 -0.106 0.000 1.315 87 Y HN 0.488 nan 8.280 nan 0.000 0.455 88 T N 0.637 115.270 114.554 0.132 0.000 2.940 88 T HA 0.743 5.092 4.350 -0.001 0.000 0.288 88 T C -1.547 173.172 174.700 0.030 0.000 1.033 88 T CA -0.698 61.398 62.100 -0.006 0.000 1.033 88 T CB 1.999 70.893 68.868 0.043 0.000 1.079 88 T HN 0.977 nan 8.240 nan 0.000 0.496 89 L N 1.826 122.906 121.223 -0.238 0.000 2.385 89 L HA 0.604 4.944 4.340 -0.001 0.000 0.273 89 L C -1.266 175.282 176.870 -0.538 0.000 0.990 89 L CA -0.426 54.270 54.840 -0.241 0.000 0.821 89 L CB 1.486 43.525 42.059 -0.033 0.000 1.279 89 L HN 0.856 nan 8.230 nan 0.000 0.412 90 H N 4.276 123.316 119.070 -0.049 0.000 2.851 90 H HA 0.466 5.021 4.556 -0.001 0.000 0.372 90 H C -1.510 173.748 175.328 -0.117 0.000 1.158 90 H CA -0.403 55.661 56.048 0.026 0.000 1.159 90 H CB 1.763 31.558 29.762 0.055 0.000 1.757 90 H HN 0.439 nan 8.280 nan 0.000 0.546 91 F N 1.318 121.372 119.950 0.175 0.000 2.469 91 F HA 0.348 4.875 4.527 -0.000 0.000 0.332 91 F C 0.274 176.148 175.800 0.124 0.000 1.103 91 F CA -0.938 57.138 58.000 0.127 0.000 0.979 91 F CB 1.973 41.025 39.000 0.086 0.000 1.137 91 F HN 0.244 nan 8.300 nan 0.000 0.463 92 V N 0.983 121.046 119.914 0.248 0.000 2.487 92 V HA 0.509 4.628 4.120 -0.001 0.000 0.298 92 V C -0.274 175.876 176.094 0.093 0.000 1.028 92 V CA -1.080 61.313 62.300 0.156 0.000 0.860 92 V CB 1.549 33.453 31.823 0.135 0.000 0.991 92 V HN 0.843 nan 8.190 nan 0.000 0.427 93 K N 3.762 124.197 120.400 0.059 0.000 2.675 93 K HA 0.417 4.737 4.320 -0.001 0.000 0.213 93 K C 0.250 176.831 176.600 -0.031 0.000 1.074 93 K CA -0.118 56.187 56.287 0.029 0.000 1.172 93 K CB 0.602 33.125 32.500 0.039 0.000 0.927 93 K HN 0.955 nan 8.250 nan 0.000 0.471 94 V N -1.239 118.599 119.914 -0.127 0.000 3.378 94 V HA -0.097 4.022 4.120 -0.001 0.000 0.289 94 V C 0.194 176.226 176.094 -0.102 0.000 1.269 94 V CA -0.103 62.063 62.300 -0.223 0.000 1.372 94 V CB 0.804 32.310 31.823 -0.528 0.000 1.017 94 V HN 0.398 nan 8.190 nan 0.000 0.518 95 S N 1.400 117.060 115.700 -0.067 0.000 2.472 95 S HA 0.526 4.996 4.470 -0.001 0.000 0.303 95 S C -0.213 174.407 174.600 0.034 0.000 1.099 95 S CA -0.044 58.159 58.200 0.004 0.000 1.077 95 S CB 1.474 64.700 63.200 0.044 0.000 1.031 95 S HN 1.470 nan 8.310 nan 0.000 0.487 96 S N 3.796 119.524 115.700 0.046 0.000 2.430 96 S HA 0.397 4.867 4.470 -0.001 0.000 0.289 96 S C -1.286 173.374 174.600 0.099 0.000 1.143 96 S CA -0.366 57.878 58.200 0.074 0.000 1.067 96 S CB -0.015 63.221 63.200 0.060 0.000 0.964 96 S HN 0.658 nan 8.310 nan 0.000 0.485 97 Y N 4.808 125.120 120.300 0.020 0.000 2.369 97 Y HA 0.452 5.002 4.550 -0.000 0.000 0.337 97 Y C -0.407 175.502 175.900 0.015 0.000 0.961 97 Y CA -0.923 57.188 58.100 0.018 0.000 1.186 97 Y CB 0.592 39.064 38.460 0.021 0.000 1.139 97 Y HN 0.505 nan 8.280 nan 0.000 0.494 98 K N 4.673 125.036 120.400 -0.061 0.000 2.220 98 K HA 0.361 4.681 4.320 -0.001 0.000 0.283 98 K C 0.501 177.123 176.600 0.037 0.000 1.098 98 K CA -0.060 56.222 56.287 -0.009 0.000 0.928 98 K CB 0.458 32.922 32.500 -0.060 0.000 1.214 98 K HN 0.757 nan 8.250 nan 0.000 0.442 99 G N -0.088 108.809 108.800 0.162 0.000 2.563 99 G HA2 0.019 3.978 3.960 -0.001 0.000 0.283 99 G HA3 0.019 3.978 3.960 -0.001 0.000 0.283 99 G C 0.664 175.606 174.900 0.071 0.000 1.309 99 G CA -0.453 44.751 45.100 0.175 0.000 1.022 99 G HN 0.504 nan 8.290 nan 0.000 0.501 100 T N -1.715 112.877 114.554 0.063 0.000 3.067 100 T HA 0.052 4.401 4.350 -0.001 0.000 0.261 100 T C 2.104 176.815 174.700 0.019 0.000 1.110 100 T CA 0.888 63.006 62.100 0.030 0.000 1.113 100 T CB -0.168 68.718 68.868 0.030 0.000 0.917 100 T HN 0.443 nan 8.240 nan 0.000 0.499 101 R N -0.016 120.499 120.500 0.025 0.000 2.287 101 R HA 0.286 4.626 4.340 -0.001 0.000 0.197 101 R C 0.680 176.982 176.300 0.004 0.000 0.900 101 R CA 0.124 56.232 56.100 0.014 0.000 1.052 101 R CB 0.489 30.802 30.300 0.021 0.000 1.117 101 R HN 0.530 nan 8.270 nan 0.000 0.568 102 Q N -0.003 119.806 119.800 0.015 0.000 2.633 102 Q HA 0.268 4.608 4.340 -0.001 0.000 0.289 102 Q C -1.769 174.240 176.000 0.016 0.000 0.940 102 Q CA -0.903 54.897 55.803 -0.006 0.000 0.785 102 Q CB 1.594 30.362 28.738 0.049 0.000 1.467 102 Q HN -0.065 nan 8.270 nan 0.000 0.401 103 E N 0.909 121.090 120.200 -0.031 0.000 2.156 103 E HA 0.504 4.854 4.350 -0.001 0.000 0.279 103 E C -1.264 175.403 176.600 0.110 0.000 0.965 103 E CA -0.455 55.962 56.400 0.029 0.000 0.789 103 E CB 1.563 31.234 29.700 -0.047 0.000 1.098 103 E HN 0.566 nan 8.360 nan 0.000 0.397 104 S N 2.405 118.194 115.700 0.149 0.000 2.536 104 S HA 0.373 4.843 4.470 -0.001 0.000 0.298 104 S C -0.857 173.827 174.600 0.141 0.000 1.083 104 S CA -0.775 57.512 58.200 0.144 0.000 0.995 104 S CB 1.858 65.121 63.200 0.105 0.000 1.058 104 S HN 0.392 nan 8.310 nan 0.000 0.488 105 V N 3.031 123.022 119.914 0.129 0.000 2.385 105 V HA 0.275 4.395 4.120 -0.001 0.000 0.269 105 V C -0.296 175.841 176.094 0.071 0.000 1.043 105 V CA -0.485 61.849 62.300 0.056 0.000 0.906 105 V CB 1.094 32.930 31.823 0.021 0.000 0.995 105 V HN 0.679 nan 8.190 nan 0.000 0.467 106 V N 6.801 126.725 119.914 0.017 0.000 2.348 106 V HA 0.396 4.515 4.120 -0.001 0.000 0.270 106 V C -0.061 176.038 176.094 0.008 0.000 1.037 106 V CA -0.286 62.055 62.300 0.069 0.000 0.872 106 V CB 0.502 32.367 31.823 0.072 0.000 1.002 106 V HN 0.588 nan 8.190 nan 0.000 0.464 107 F N 2.188 122.158 119.950 0.034 0.000 2.368 107 F HA 0.354 4.881 4.527 -0.000 0.000 0.315 107 F C 0.769 176.586 175.800 0.028 0.000 1.145 107 F CA -0.738 57.282 58.000 0.033 0.000 1.095 107 F CB 0.650 39.663 39.000 0.022 0.000 1.286 107 F HN 0.500 nan 8.300 nan 0.000 0.530 108 D N 0.503 121.052 120.400 0.248 0.000 2.351 108 D HA 0.072 4.711 4.640 -0.001 0.000 0.251 108 D C 0.846 177.228 176.300 0.137 0.000 1.137 108 D CA 0.151 54.238 54.000 0.146 0.000 0.879 108 D CB 0.756 41.627 40.800 0.118 0.000 1.181 108 D HN 0.564 nan 8.370 nan 0.000 0.448 109 E N 2.244 122.497 120.200 0.088 0.000 2.086 109 E HA -0.292 4.057 4.350 -0.001 0.000 0.200 109 E C 1.437 178.060 176.600 0.038 0.000 1.012 109 E CA 1.538 57.971 56.400 0.056 0.000 0.812 109 E CB 0.068 29.790 29.700 0.037 0.000 0.743 109 E HN 0.665 nan 8.360 nan 0.000 0.453 110 E N 0.572 120.797 120.200 0.041 0.000 2.077 110 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 110 E C 1.853 178.465 176.600 0.021 0.000 0.989 110 E CA 1.095 57.511 56.400 0.026 0.000 0.800 110 E CB -0.041 29.677 29.700 0.031 0.000 0.746 110 E HN 0.257 nan 8.360 nan 0.000 0.452 111 D N 0.992 121.424 120.400 0.053 0.000 2.104 111 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 111 D C 2.084 178.377 176.300 -0.013 0.000 0.994 111 D CA 0.754 54.786 54.000 0.054 0.000 0.830 111 D CB -0.234 40.664 40.800 0.164 0.000 0.959 111 D HN 0.135 nan 8.370 nan 0.000 0.452 112 L N 0.694 121.896 121.223 -0.036 0.000 2.046 112 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 112 L C 2.378 179.169 176.870 -0.131 0.000 1.077 112 L CA 1.089 55.805 54.840 -0.206 0.000 0.747 112 L CB -0.026 41.906 42.059 -0.211 0.000 0.896 112 L HN -0.052 nan 8.230 nan 0.000 0.432 113 K N -0.318 120.043 120.400 -0.064 0.000 2.009 113 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 113 K C 2.008 178.583 176.600 -0.043 0.000 1.049 113 K CA 1.255 57.516 56.287 -0.044 0.000 0.929 113 K CB -0.467 32.020 32.500 -0.022 0.000 0.714 113 K HN 0.392 nan 8.250 nan 0.000 0.440 114 Q N 0.768 120.540 119.800 -0.047 0.000 2.061 114 Q HA -0.093 4.246 4.340 -0.001 0.000 0.204 114 Q C 2.452 178.419 176.000 -0.055 0.000 0.984 114 Q CA 1.241 57.012 55.803 -0.053 0.000 0.846 114 Q CB -0.490 28.201 28.738 -0.078 0.000 0.902 114 Q HN 0.356 nan 8.270 nan 0.000 0.421 115 L N 0.578 121.752 121.223 -0.081 0.000 2.017 115 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 115 L C 2.263 179.151 176.870 0.030 0.000 1.073 115 L CA 1.235 56.037 54.840 -0.063 0.000 0.745 115 L CB -0.439 41.539 42.059 -0.135 0.000 0.894 115 L HN 0.170 nan 8.230 nan 0.000 0.432 116 K N 0.064 120.473 120.400 0.016 0.000 2.519 116 K HA -0.162 4.158 4.320 -0.001 0.000 0.196 116 K C 1.641 178.287 176.600 0.077 0.000 1.041 116 K CA 0.903 57.265 56.287 0.125 0.000 0.954 116 K CB -0.040 32.478 32.500 0.031 0.000 0.774 116 K HN 0.462 nan 8.250 nan 0.000 0.480 117 E N 0.383 120.607 120.200 0.040 0.000 2.340 117 E HA -0.002 4.347 4.350 -0.001 0.000 0.194 117 E C -0.085 176.526 176.600 0.019 0.000 0.996 117 E CA 0.303 56.706 56.400 0.005 0.000 0.869 117 E CB 0.398 30.097 29.700 -0.002 0.000 0.835 117 E HN 0.061 nan 8.360 nan 0.000 0.493 118 K N 1.318 121.768 120.400 0.083 0.000 2.249 118 K HA 0.204 4.523 4.320 -0.001 0.000 0.280 118 K C 0.827 177.513 176.600 0.143 0.000 1.033 118 K CA 0.039 56.386 56.287 0.101 0.000 0.946 118 K CB 1.139 33.703 32.500 0.106 0.000 1.005 118 K HN 0.028 nan 8.250 nan 0.000 0.469 119 R N 1.051 121.604 120.500 0.089 0.000 2.066 119 R HA -0.058 4.281 4.340 -0.001 0.000 0.232 119 R C 0.092 176.525 176.300 0.223 0.000 1.131 119 R CA 1.125 57.282 56.100 0.095 0.000 0.955 119 R CB 0.258 30.598 30.300 0.067 0.000 0.851 119 R HN 0.517 nan 8.270 nan 0.000 0.432 120 E N 1.141 121.459 120.200 0.197 0.000 2.114 120 E HA 0.258 4.607 4.350 -0.001 0.000 0.266 120 E C -1.216 175.486 176.600 0.169 0.000 0.896 120 E CA -0.296 56.238 56.400 0.224 0.000 0.750 120 E CB 2.100 31.911 29.700 0.186 0.000 1.121 120 E HN -0.123 nan 8.360 nan 0.000 0.413 121 V N 3.226 123.239 119.914 0.166 0.000 2.531 121 V HA 0.367 4.487 4.120 -0.001 0.000 0.301 121 V C -0.298 175.854 176.094 0.097 0.000 1.034 121 V CA -0.856 61.494 62.300 0.083 0.000 0.865 121 V CB 2.175 33.975 31.823 -0.039 0.000 0.995 121 V HN 0.348 nan 8.190 nan 0.000 0.424 122 V N 6.159 126.137 119.914 0.108 0.000 2.444 122 V HA 0.468 4.588 4.120 -0.001 0.000 0.294 122 V C -0.235 175.917 176.094 0.096 0.000 1.022 122 V CA -0.549 61.834 62.300 0.138 0.000 0.850 122 V CB 1.804 33.735 31.823 0.180 0.000 0.992 122 V HN 0.659 nan 8.190 nan 0.000 0.426 123 L N 5.910 127.196 121.223 0.105 0.000 2.290 123 L HA 0.528 4.868 4.340 -0.001 0.000 0.284 123 L C -0.363 176.579 176.870 0.120 0.000 1.078 123 L CA -0.095 54.806 54.840 0.102 0.000 0.815 123 L CB 0.923 43.050 42.059 0.114 0.000 1.162 123 L HN 0.472 nan 8.230 nan 0.000 0.435 124 I N 3.052 123.675 120.570 0.089 0.000 2.354 124 I HA 0.347 4.517 4.170 -0.001 0.000 0.292 124 I C -0.604 175.629 176.117 0.194 0.000 0.989 124 I CA -0.168 61.213 61.300 0.135 0.000 1.188 124 I CB 1.704 39.704 38.000 0.000 0.000 1.342 124 I HN 0.542 nan 8.210 nan 0.000 0.457 125 D N 4.562 125.139 120.400 0.296 0.000 2.756 125 D HA 0.124 4.764 4.640 -0.001 0.000 0.226 125 D C 0.565 177.034 176.300 0.282 0.000 1.186 125 D CA -0.405 53.751 54.000 0.260 0.000 0.845 125 D CB 1.939 42.844 40.800 0.175 0.000 1.610 125 D HN 0.550 nan 8.370 nan 0.000 0.465 126 E N 2.040 122.395 120.200 0.258 0.000 2.216 126 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 126 E C -0.290 176.490 176.600 0.301 0.000 0.988 126 E CA 0.668 57.175 56.400 0.178 0.000 0.834 126 E CB 0.184 30.030 29.700 0.244 0.000 0.772 126 E HN 0.421 nan 8.360 nan 0.000 0.479 127 Y N 0.232 120.606 120.300 0.123 0.000 2.323 127 Y HA 0.373 4.922 4.550 -0.001 0.000 0.322 127 Y C -1.614 174.315 175.900 0.049 0.000 1.133 127 Y CA -1.831 56.335 58.100 0.110 0.000 1.093 127 Y CB 1.581 40.093 38.460 0.086 0.000 1.203 127 Y HN -0.238 nan 8.280 nan 0.000 0.427 128 V N 7.407 127.280 119.914 -0.067 0.000 2.333 128 V HA 0.233 4.353 4.120 -0.001 0.000 0.274 128 V C 0.038 175.795 176.094 -0.562 0.000 1.028 128 V CA -0.124 62.031 62.300 -0.242 0.000 0.851 128 V CB 1.169 32.938 31.823 -0.089 0.000 1.000 128 V HN 0.883 nan 8.190 nan 0.000 0.456 129 D N 3.365 123.330 120.400 -0.725 0.000 2.685 129 D HA -0.029 4.610 4.640 -0.001 0.000 0.257 129 D C 2.151 178.218 176.300 -0.389 0.000 1.472 129 D CA 1.324 54.893 54.000 -0.717 0.000 1.125 129 D CB 0.295 40.630 40.800 -0.776 0.000 0.969 129 D HN 0.472 nan 8.370 nan 0.000 0.281 130 S N -0.878 114.613 115.700 -0.349 0.000 2.423 130 S HA 0.111 4.581 4.470 -0.001 0.000 0.231 130 S C 1.835 176.136 174.600 -0.498 0.000 1.014 130 S CA 1.736 59.673 58.200 -0.438 0.000 0.965 130 S CB -0.260 62.607 63.200 -0.554 0.000 0.785 130 S HN 0.780 nan 8.310 nan 0.000 0.495 131 G N 0.757 109.362 108.800 -0.325 0.000 2.199 131 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.254 131 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.254 131 G C 0.657 175.564 174.900 0.010 0.000 0.982 131 G CA 0.510 45.510 45.100 -0.166 0.000 0.632 131 G HN 0.588 nan 8.290 nan 0.000 0.529 132 H N 0.809 119.912 119.070 0.056 0.000 2.390 132 H HA -0.077 4.478 4.556 -0.001 0.000 0.298 132 H C 2.747 178.185 175.328 0.183 0.000 1.106 132 H CA 1.943 58.074 56.048 0.137 0.000 1.297 132 H CB -0.770 29.044 29.762 0.086 0.000 1.375 132 H HN 0.468 nan 8.280 nan 0.000 0.509 133 T N 2.025 116.713 114.554 0.224 0.000 2.643 133 T HA -0.105 4.244 4.350 -0.001 0.000 0.264 133 T C 2.310 177.117 174.700 0.178 0.000 1.045 133 T CA 1.721 63.920 62.100 0.165 0.000 1.155 133 T CB -0.411 68.515 68.868 0.097 0.000 0.863 133 T HN 0.548 nan 8.240 nan 0.000 0.420 134 I N -1.057 119.609 120.570 0.160 0.000 2.394 134 I HA -0.002 4.168 4.170 -0.001 0.000 0.251 134 I C 2.258 178.492 176.117 0.196 0.000 1.136 134 I CA 1.270 62.663 61.300 0.155 0.000 1.425 134 I CB -0.673 37.394 38.000 0.112 0.000 1.079 134 I HN 0.053 nan 8.210 nan 0.000 0.425 135 F N 2.006 122.022 119.950 0.110 0.000 2.126 135 F HA -0.220 4.306 4.527 -0.001 0.000 0.299 135 F C 2.748 178.627 175.800 0.132 0.000 1.096 135 F CA 1.846 59.932 58.000 0.142 0.000 1.255 135 F CB -0.440 38.689 39.000 0.215 0.000 0.997 135 F HN 0.190 nan 8.300 nan 0.000 0.479 136 S N 0.362 116.185 115.700 0.205 0.000 2.345 136 S HA -0.155 4.315 4.470 -0.001 0.000 0.220 136 S C 2.195 176.848 174.600 0.089 0.000 1.031 136 S CA 1.637 59.905 58.200 0.114 0.000 0.996 136 S CB -0.609 62.706 63.200 0.193 0.000 0.882 136 S HN 0.413 nan 8.310 nan 0.000 0.445 137 I N 1.595 122.271 120.570 0.177 0.000 2.264 137 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 137 I C 2.797 178.936 176.117 0.036 0.000 1.111 137 I CA 1.646 63.079 61.300 0.221 0.000 1.382 137 I CB -0.539 37.641 38.000 0.300 0.000 1.060 137 I HN 0.416 nan 8.210 nan 0.000 0.418 138 Q N 2.077 121.872 119.800 -0.008 0.000 2.061 138 Q HA -0.264 4.076 4.340 -0.001 0.000 0.204 138 Q C 1.936 177.864 176.000 -0.120 0.000 0.984 138 Q CA 2.327 58.088 55.803 -0.070 0.000 0.846 138 Q CB -0.404 28.291 28.738 -0.073 0.000 0.902 138 Q HN 0.700 nan 8.270 nan 0.000 0.421 139 E N -0.795 119.291 120.200 -0.191 0.000 2.418 139 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 139 E C 1.691 178.231 176.600 -0.100 0.000 1.026 139 E CA 0.925 57.219 56.400 -0.178 0.000 0.862 139 E CB -0.096 29.447 29.700 -0.262 0.000 0.799 139 E HN 0.560 nan 8.360 nan 0.000 0.518 140 Q N 0.178 119.927 119.800 -0.085 0.000 2.349 140 Q HA 0.249 4.589 4.340 -0.001 0.000 0.209 140 Q C 0.763 176.688 176.000 -0.124 0.000 0.920 140 Q CA 0.491 56.237 55.803 -0.095 0.000 0.901 140 Q CB 0.811 29.487 28.738 -0.103 0.000 1.021 140 Q HN 0.294 nan 8.270 nan 0.000 0.519 141 I N 1.468 121.954 120.570 -0.139 0.000 2.833 141 I HA 0.130 4.299 4.170 -0.001 0.000 0.286 141 I C 0.367 176.406 176.117 -0.131 0.000 1.287 141 I CA -0.169 61.033 61.300 -0.163 0.000 1.046 141 I CB 0.860 38.681 38.000 -0.298 0.000 1.612 141 I HN 0.006 nan 8.210 nan 0.000 0.585 142 K N 1.652 122.052 120.400 -0.001 0.000 2.228 142 K HA -0.208 4.112 4.320 -0.001 0.000 0.205 142 K C 1.700 178.340 176.600 0.065 0.000 1.045 142 K CA 1.416 57.719 56.287 0.027 0.000 0.931 142 K CB -0.155 32.374 32.500 0.049 0.000 0.727 142 K HN 0.673 nan 8.250 nan 0.000 0.458 143 H N -0.869 118.198 119.070 -0.005 0.000 2.539 143 H HA 0.318 4.873 4.556 -0.000 0.000 0.269 143 H C 0.282 175.634 175.328 0.040 0.000 0.980 143 H CA -0.008 56.052 56.048 0.020 0.000 1.152 143 H CB -0.359 29.418 29.762 0.025 0.000 1.407 143 H HN -0.017 nan 8.280 nan 0.000 0.564 144 A N 2.020 124.662 122.820 -0.298 0.000 2.511 144 A HA 0.227 4.547 4.320 -0.001 0.000 0.242 144 A C 0.267 177.839 177.584 -0.019 0.000 1.069 144 A CA -0.150 51.779 52.037 -0.180 0.000 0.763 144 A CB 0.471 19.375 19.000 -0.159 0.000 1.001 144 A HN 0.463 nan 8.150 nan 0.000 0.498 145 K N 1.116 121.546 120.400 0.049 0.000 2.168 145 K HA 0.658 4.977 4.320 -0.001 0.000 0.239 145 K C -0.798 175.872 176.600 0.118 0.000 0.999 145 K CA -0.733 55.604 56.287 0.085 0.000 0.900 145 K CB 1.173 33.766 32.500 0.156 0.000 1.111 145 K HN 0.517 nan 8.250 nan 0.000 0.452 146 I N 0.707 121.354 120.570 0.129 0.000 2.569 146 I HA 0.245 4.415 4.170 -0.001 0.000 0.296 146 I C -0.689 175.598 176.117 0.284 0.000 1.028 146 I CA -0.799 60.602 61.300 0.169 0.000 1.082 146 I CB 1.513 39.581 38.000 0.115 0.000 1.264 146 I HN 0.638 nan 8.210 nan 0.000 0.429 147 C N 4.676 124.151 119.300 0.292 0.000 2.478 147 C HA 0.662 5.122 4.460 -0.001 0.000 0.334 147 C C -0.167 175.046 174.990 0.372 0.000 1.106 147 C CA -0.146 59.091 59.018 0.365 0.000 1.363 147 C CB 0.163 28.075 27.740 0.287 0.000 1.941 147 C HN 0.859 nan 8.230 nan 0.000 0.436 148 S N 3.719 119.606 115.700 0.311 0.000 2.521 148 S HA 0.385 4.855 4.470 -0.001 0.000 0.295 148 S C 0.782 175.350 174.600 -0.053 0.000 1.098 148 S CA -0.401 57.901 58.200 0.170 0.000 0.999 148 S CB 1.444 64.732 63.200 0.148 0.000 1.034 148 S HN 0.956 nan 8.310 nan 0.000 0.483 149 C N 4.840 123.773 119.300 -0.613 0.000 2.432 149 C HA 0.281 4.741 4.460 -0.001 0.000 0.277 149 C C 0.269 174.877 174.990 -0.637 0.000 1.249 149 C CA 0.468 58.978 59.018 -0.847 0.000 1.725 149 C CB -1.099 25.916 27.740 -1.208 0.000 2.028 149 C HN 0.731 nan 8.230 nan 0.000 0.477 150 F N -0.602 119.357 119.950 0.016 0.000 2.532 150 F HA 0.606 5.133 4.527 -0.000 0.000 0.321 150 F C -0.260 175.675 175.800 0.225 0.000 1.089 150 F CA -0.767 57.302 58.000 0.115 0.000 0.926 150 F CB 1.576 40.566 39.000 -0.018 0.000 1.168 150 F HN -0.302 nan 8.300 nan 0.000 0.459 151 V N 2.571 122.674 119.914 0.315 0.000 2.577 151 V HA 0.236 4.356 4.120 -0.001 0.000 0.303 151 V C 0.554 176.725 176.094 0.127 0.000 1.042 151 V CA -1.037 61.332 62.300 0.115 0.000 0.872 151 V CB 1.784 33.482 31.823 -0.208 0.000 0.998 151 V HN 0.730 nan 8.190 nan 0.000 0.423 152 K N 2.838 123.321 120.400 0.139 0.000 2.009 152 K HA -0.124 4.196 4.320 -0.001 0.000 0.210 152 K C 0.552 177.142 176.600 -0.016 0.000 1.049 152 K CA 2.129 58.481 56.287 0.109 0.000 0.929 152 K CB 0.090 32.582 32.500 -0.014 0.000 0.714 152 K HN 0.724 nan 8.250 nan 0.000 0.440 153 D N -0.909 119.430 120.400 -0.101 0.000 2.319 153 D HA 0.097 4.737 4.640 -0.001 0.000 0.237 153 D C 0.426 176.616 176.300 -0.183 0.000 1.353 153 D CA -0.204 53.719 54.000 -0.128 0.000 0.992 153 D CB 1.114 41.856 40.800 -0.096 0.000 1.368 153 D HN -0.108 nan 8.370 nan 0.000 0.564 154 V N 2.826 122.589 119.914 -0.252 0.000 2.287 154 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 154 V C 1.687 177.674 176.094 -0.178 0.000 1.053 154 V CA 1.884 64.013 62.300 -0.285 0.000 1.027 154 V CB -0.242 31.323 31.823 -0.431 0.000 0.646 154 V HN 0.520 nan 8.190 nan 0.000 0.447 155 D N 0.708 121.026 120.400 -0.138 0.000 2.106 155 D HA -0.208 4.431 4.640 -0.001 0.000 0.191 155 D C 2.230 178.472 176.300 -0.097 0.000 0.997 155 D CA 1.925 55.870 54.000 -0.092 0.000 0.834 155 D CB -0.571 40.187 40.800 -0.069 0.000 0.956 155 D HN 0.463 nan 8.370 nan 0.000 0.448 156 A N 0.622 123.373 122.820 -0.115 0.000 1.908 156 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 156 A C 2.430 179.890 177.584 -0.207 0.000 1.181 156 A CA 1.112 53.069 52.037 -0.132 0.000 0.627 156 A CB -0.768 18.154 19.000 -0.131 0.000 0.818 156 A HN 0.236 nan 8.150 nan 0.000 0.445 157 I N -1.093 119.343 120.570 -0.223 0.000 2.226 157 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 157 I C 2.193 178.187 176.117 -0.206 0.000 1.100 157 I CA 1.452 62.587 61.300 -0.274 0.000 1.374 157 I CB -0.215 37.667 38.000 -0.197 0.000 1.057 157 I HN 0.106 nan 8.210 nan 0.000 0.413 158 K N 0.942 121.272 120.400 -0.117 0.000 2.442 158 K HA -0.088 4.231 4.320 -0.001 0.000 0.198 158 K C 1.834 178.431 176.600 -0.005 0.000 1.042 158 K CA 0.686 56.946 56.287 -0.045 0.000 0.958 158 K CB -0.111 32.367 32.500 -0.037 0.000 0.766 158 K HN 0.076 nan 8.250 nan 0.000 0.474 159 K N 0.137 120.519 120.400 -0.029 0.000 2.152 159 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 159 K C 0.098 176.812 176.600 0.190 0.000 1.048 159 K CA 0.961 57.281 56.287 0.055 0.000 0.933 159 K CB -0.377 32.151 32.500 0.047 0.000 0.721 159 K HN 0.505 nan 8.250 nan 0.000 0.447 160 H N 0.654 119.744 119.070 0.035 0.000 2.819 160 H HA 0.019 4.575 4.556 -0.001 0.000 0.303 160 H C 1.424 176.815 175.328 0.105 0.000 1.058 160 H CA -0.237 55.868 56.048 0.095 0.000 1.471 160 H CB 0.935 30.809 29.762 0.187 0.000 1.480 160 H HN 0.171 nan 8.280 nan 0.000 0.517 161 S N 2.800 118.617 115.700 0.196 0.000 2.400 161 S HA -0.236 4.234 4.470 -0.001 0.000 0.232 161 S C 2.262 176.936 174.600 0.122 0.000 1.025 161 S CA 0.775 59.049 58.200 0.123 0.000 0.993 161 S CB -0.121 63.129 63.200 0.082 0.000 0.808 161 S HN 0.709 nan 8.310 nan 0.000 0.478 162 A N 1.553 124.473 122.820 0.167 0.000 1.969 162 A HA 0.249 4.568 4.320 -0.001 0.000 0.218 162 A C 2.180 179.826 177.584 0.105 0.000 1.169 162 A CA 1.215 53.316 52.037 0.108 0.000 0.635 162 A CB -0.564 18.475 19.000 0.065 0.000 0.810 162 A HN 0.581 nan 8.150 nan 0.000 0.445 163 L N -1.426 119.902 121.223 0.176 0.000 2.585 163 L HA 0.170 4.509 4.340 -0.001 0.000 0.226 163 L C 2.592 179.505 176.870 0.072 0.000 1.113 163 L CA 0.464 55.378 54.840 0.124 0.000 0.876 163 L CB -0.165 41.994 42.059 0.166 0.000 1.072 163 L HN 0.338 nan 8.230 nan 0.000 0.468 164 A N 0.977 123.844 122.820 0.078 0.000 2.076 164 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 164 A C 1.884 179.482 177.584 0.023 0.000 1.160 164 A CA 2.015 54.079 52.037 0.045 0.000 0.653 164 A CB -0.361 18.669 19.000 0.051 0.000 0.801 164 A HN 0.615 nan 8.150 nan 0.000 0.455 165 D N -1.004 119.410 120.400 0.025 0.000 2.417 165 D HA -0.035 4.605 4.640 -0.001 0.000 0.207 165 D C 0.630 176.930 176.300 -0.000 0.000 1.075 165 D CA 0.749 54.756 54.000 0.012 0.000 0.851 165 D CB -1.031 39.781 40.800 0.020 0.000 0.976 165 D HN 0.346 nan 8.370 nan 0.000 0.505 166 T N 0.126 114.682 114.554 0.004 0.000 2.829 166 T HA 0.133 4.482 4.350 -0.001 0.000 0.293 166 T C 0.212 174.879 174.700 -0.054 0.000 0.970 166 T CA -0.677 61.418 62.100 -0.008 0.000 1.168 166 T CB 1.264 70.138 68.868 0.010 0.000 0.911 166 T HN -0.093 nan 8.240 nan 0.000 0.535 167 K N 4.001 124.343 120.400 -0.096 0.000 2.447 167 K HA 0.250 4.570 4.320 -0.001 0.000 0.281 167 K C -0.399 176.036 176.600 -0.274 0.000 1.031 167 K CA 0.336 56.476 56.287 -0.245 0.000 1.019 167 K CB 0.056 32.353 32.500 -0.337 0.000 0.918 167 K HN 0.755 nan 8.250 nan 0.000 0.476 168 M N 5.165 124.568 119.600 -0.328 0.000 2.326 168 M HA 0.375 4.855 4.480 -0.001 0.000 0.306 168 M C -1.217 174.911 176.300 -0.286 0.000 1.054 168 M CA -0.625 54.570 55.300 -0.174 0.000 0.922 168 M CB 1.344 33.959 32.600 0.026 0.000 1.632 168 M HN 0.391 nan 8.290 nan 0.000 0.436 169 F N 3.362 123.343 119.950 0.053 0.000 2.458 169 F HA 0.631 5.158 4.527 -0.001 0.000 0.336 169 F C -0.441 175.432 175.800 0.122 0.000 1.114 169 F CA -0.678 57.320 58.000 -0.003 0.000 0.987 169 F CB 1.171 40.167 39.000 -0.006 0.000 1.130 169 F HN 0.452 nan 8.300 nan 0.000 0.458 170 Y N -0.718 119.684 120.300 0.169 0.000 2.571 170 Y HA 0.707 5.256 4.550 -0.001 0.000 0.341 170 Y C 0.318 176.248 175.900 0.050 0.000 1.076 170 Y CA -1.450 56.702 58.100 0.086 0.000 1.029 170 Y CB 1.174 39.648 38.460 0.025 0.000 1.308 170 Y HN 0.533 nan 8.280 nan 0.000 0.461 171 G N 0.399 109.278 108.800 0.131 0.000 2.417 171 G HA2 0.084 4.044 3.960 -0.001 0.000 0.212 171 G HA3 0.084 4.044 3.960 -0.001 0.000 0.212 171 G C -1.059 173.919 174.900 0.130 0.000 1.187 171 G CA 0.910 46.025 45.100 0.024 0.000 0.804 171 G HN 0.682 nan 8.290 nan 0.000 0.534 172 Y N -0.822 119.495 120.300 0.028 0.000 2.552 172 Y HA 0.572 5.122 4.550 -0.001 0.000 0.337 172 Y C -1.020 174.985 175.900 0.174 0.000 1.094 172 Y CA -0.801 57.322 58.100 0.038 0.000 1.028 172 Y CB 2.191 40.658 38.460 0.012 0.000 1.321 172 Y HN 0.098 nan 8.280 nan 0.000 0.456 173 T N 6.468 120.535 114.554 -0.811 0.000 2.885 173 T HA 0.568 4.917 4.350 -0.001 0.000 0.322 173 T C -3.202 171.036 174.700 -0.769 0.000 1.387 173 T CA -1.237 60.543 62.100 -0.533 0.000 1.041 173 T CB 1.877 70.486 68.868 -0.433 0.000 1.287 173 T HN 0.510 nan 8.240 nan 0.000 0.491 174 P HA 0.581 nan 4.420 nan 0.000 0.285 174 P C -1.053 176.336 177.300 0.148 0.000 1.285 174 P CA -0.877 62.175 63.100 -0.081 0.000 0.854 174 P CB 0.961 32.632 31.700 -0.048 0.000 1.180 175 M N 0.393 120.084 119.600 0.150 0.000 2.478 175 M HA 0.418 4.898 4.480 -0.001 0.000 0.327 175 M C -2.307 174.039 176.300 0.077 0.000 1.187 175 M CA -2.993 52.385 55.300 0.130 0.000 1.022 175 M CB -0.108 32.503 32.600 0.019 0.000 1.629 175 M HN 0.122 nan 8.290 nan 0.000 0.461 176 P HA 0.038 nan 4.420 nan 0.000 0.262 176 P C -0.462 176.852 177.300 0.023 0.000 1.182 176 P CA 0.031 63.146 63.100 0.026 0.000 0.761 176 P CB 0.336 32.011 31.700 -0.042 0.000 0.795 177 K N 2.580 123.004 120.400 0.041 0.000 2.484 177 K HA 0.204 4.524 4.320 -0.001 0.000 0.280 177 K C 1.271 177.898 176.600 0.045 0.000 1.013 177 K CA 1.018 57.329 56.287 0.040 0.000 1.029 177 K CB -0.555 31.965 32.500 0.034 0.000 0.902 177 K HN 0.760 nan 8.250 nan 0.000 0.481 178 G N 2.252 111.090 108.800 0.064 0.000 2.184 178 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.264 178 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.264 178 G C 0.018 174.986 174.900 0.113 0.000 0.975 178 G CA 0.517 45.667 45.100 0.083 0.000 0.642 178 G HN 0.829 nan 8.290 nan 0.000 0.536 179 S N -0.576 115.178 115.700 0.091 0.000 2.603 179 S HA 0.553 5.023 4.470 -0.001 0.000 0.268 179 S C -0.080 174.641 174.600 0.202 0.000 1.317 179 S CA -0.148 58.104 58.200 0.087 0.000 1.012 179 S CB 1.644 64.812 63.200 -0.053 0.000 0.926 179 S HN 0.961 nan 8.310 nan 0.000 0.539 180 W N 3.295 124.596 121.300 0.002 0.000 2.687 180 W HA 0.425 5.084 4.660 -0.000 0.000 0.328 180 W C -2.079 174.446 176.519 0.010 0.000 1.012 180 W CA -0.945 56.415 57.345 0.025 0.000 1.262 180 W CB 1.229 30.701 29.460 0.021 0.000 1.331 180 W HN 0.660 nan 8.180 nan 0.000 0.433 181 L N 7.720 128.632 121.223 -0.519 0.000 2.334 181 L HA 0.521 4.860 4.340 -0.001 0.000 0.277 181 L C 0.116 176.851 176.870 -0.227 0.000 1.075 181 L CA -0.937 53.700 54.840 -0.338 0.000 0.804 181 L CB 1.056 42.826 42.059 -0.482 0.000 1.174 181 L HN 0.356 nan 8.230 nan 0.000 0.438 182 I N -0.512 120.077 120.570 0.032 0.000 2.865 182 I HA 1.019 5.189 4.170 -0.001 0.000 0.302 182 I C 0.002 176.256 176.117 0.229 0.000 1.140 182 I CA -0.275 61.101 61.300 0.127 0.000 1.021 182 I CB 1.961 40.083 38.000 0.203 0.000 1.233 182 I HN 0.729 nan 8.210 nan 0.000 0.427 183 G N 2.832 111.755 108.800 0.205 0.000 2.655 183 G HA2 0.202 4.161 3.960 -0.001 0.000 0.680 183 G HA3 0.202 4.161 3.960 -0.001 0.000 0.680 183 G C -0.210 174.866 174.900 0.293 0.000 1.302 183 G CA -0.135 45.151 45.100 0.311 0.000 0.872 183 G HN 2.218 nan 8.290 nan 0.000 0.540 184 F N 0.110 120.108 119.950 0.080 0.000 3.090 184 F HA -0.037 4.490 4.527 -0.001 0.000 0.282 184 F C 2.020 177.851 175.800 0.053 0.000 0.923 184 F CA 3.253 61.289 58.000 0.060 0.000 0.977 184 F CB -0.962 38.110 39.000 0.121 0.000 0.954 184 F HN 2.729 nan 8.300 nan 0.000 0.695 185 G N -0.443 108.333 108.800 -0.041 0.000 2.258 185 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.233 185 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.233 185 G C 0.270 175.244 174.900 0.123 0.000 1.006 185 G CA -0.104 44.980 45.100 -0.026 0.000 0.620 185 G HN 0.650 nan 8.290 nan 0.000 0.511 186 L N 2.981 124.274 121.223 0.116 0.000 2.380 186 L HA 0.421 4.760 4.340 -0.001 0.000 0.273 186 L C 0.660 177.584 176.870 0.090 0.000 1.138 186 L CA -0.494 54.408 54.840 0.102 0.000 0.832 186 L CB 0.654 42.748 42.059 0.059 0.000 1.124 186 L HN 0.454 nan 8.230 nan 0.000 0.454 187 D N 1.008 121.463 120.400 0.091 0.000 2.312 187 D HA 0.053 4.692 4.640 -0.001 0.000 0.248 187 D C -0.764 175.600 176.300 0.105 0.000 1.086 187 D CA -0.497 53.546 54.000 0.071 0.000 0.948 187 D CB 2.031 42.875 40.800 0.073 0.000 1.162 187 D HN 0.354 nan 8.370 nan 0.000 0.446 188 D N 0.629 121.057 120.400 0.046 0.000 2.485 188 D HA 0.093 4.733 4.640 -0.001 0.000 0.256 188 D C -0.048 176.285 176.300 0.056 0.000 1.141 188 D CA -0.579 53.475 54.000 0.090 0.000 0.942 188 D CB -0.843 39.962 40.800 0.008 0.000 1.003 188 D HN 0.476 nan 8.370 nan 0.000 0.507 189 N N 3.061 121.821 118.700 0.100 0.000 2.738 189 N HA -0.228 4.512 4.740 -0.001 0.000 0.249 189 N C 0.993 176.519 175.510 0.025 0.000 1.047 189 N CA 1.862 54.944 53.050 0.053 0.000 0.707 189 N CB -1.148 37.349 38.487 0.016 0.000 0.937 189 N HN 0.746 nan 8.380 nan 0.000 0.545 190 G N -2.710 106.110 108.800 0.034 0.000 2.268 190 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.240 190 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.240 190 G C -0.073 174.817 174.900 -0.017 0.000 1.010 190 G CA 0.532 45.639 45.100 0.011 0.000 0.618 190 G HN 0.443 nan 8.290 nan 0.000 0.516 191 L N -0.292 120.905 121.223 -0.044 0.000 2.416 191 L HA 0.747 5.087 4.340 -0.001 0.000 0.263 191 L C 1.712 178.467 176.870 -0.191 0.000 1.065 191 L CA -0.115 54.664 54.840 -0.102 0.000 0.798 191 L CB 0.508 42.494 42.059 -0.121 0.000 1.267 191 L HN 0.430 nan 8.230 nan 0.000 0.467 192 R N -0.639 119.684 120.500 -0.295 0.000 3.758 192 R HA -0.233 4.107 4.340 -0.001 0.000 0.299 192 R C 1.330 177.508 176.300 -0.204 0.000 1.182 192 R CA 0.763 56.527 56.100 -0.560 0.000 0.809 192 R CB -1.388 28.140 30.300 -1.287 0.000 1.249 192 R HN 0.548 nan 8.270 nan 0.000 0.497 193 R N -0.322 120.166 120.500 -0.020 0.000 2.120 193 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 193 R C 2.281 178.684 176.300 0.173 0.000 1.123 193 R CA 1.560 57.724 56.100 0.107 0.000 0.975 193 R CB -0.114 30.289 30.300 0.173 0.000 0.866 193 R HN 0.424 nan 8.270 nan 0.000 0.446 194 G N -0.276 108.642 108.800 0.197 0.000 2.848 194 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.208 194 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.208 194 G C -0.434 174.643 174.900 0.295 0.000 1.152 194 G CA -0.438 44.787 45.100 0.208 0.000 0.789 194 G HN 0.170 nan 8.290 nan 0.000 0.531 195 W N 1.176 122.517 121.300 0.067 0.000 2.659 195 W HA 0.532 5.191 4.660 -0.002 0.000 0.342 195 W C 1.229 177.726 176.519 -0.036 0.000 1.287 195 W CA -1.111 56.321 57.345 0.146 0.000 1.460 195 W CB 0.156 29.720 29.460 0.174 0.000 1.503 195 W HN 0.141 nan 8.180 nan 0.000 0.483 196 A N 3.081 125.823 122.820 -0.130 0.000 2.015 196 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 196 A C 0.996 178.465 177.584 -0.191 0.000 1.163 196 A CA 0.949 52.705 52.037 -0.469 0.000 0.646 196 A CB -0.652 17.444 19.000 -1.506 0.000 0.806 196 A HN 0.511 nan 8.150 nan 0.000 0.448 197 H N -1.189 117.771 119.070 -0.184 0.000 2.690 197 H HA 0.308 4.864 4.556 -0.001 0.000 0.365 197 H C -0.474 174.686 175.328 -0.281 0.000 1.142 197 H CA -0.453 55.402 56.048 -0.320 0.000 1.417 197 H CB 0.837 30.105 29.762 -0.823 0.000 1.446 197 H HN 0.233 nan 8.280 nan 0.000 0.599 198 L N 3.237 124.335 121.223 -0.208 0.000 2.260 198 L HA 0.270 4.609 4.340 -0.001 0.000 0.289 198 L C -1.205 175.462 176.870 -0.337 0.000 1.057 198 L CA 0.068 54.788 54.840 -0.201 0.000 0.811 198 L CB -0.399 41.433 42.059 -0.379 0.000 1.184 198 L HN 0.284 nan 8.230 nan 0.000 0.429 199 F N 2.691 122.646 119.950 0.008 0.000 2.541 199 F HA 0.504 5.032 4.527 0.001 0.000 0.331 199 F C 0.050 175.853 175.800 0.006 0.000 1.057 199 F CA -0.625 57.419 58.000 0.072 0.000 0.975 199 F CB 1.683 40.856 39.000 0.288 0.000 1.246 199 F HN 0.531 nan 8.300 nan 0.000 0.484 200 D N 0.236 120.790 120.400 0.256 0.000 2.433 200 D HA 0.511 5.150 4.640 -0.001 0.000 0.236 200 D C -0.131 176.243 176.300 0.124 0.000 1.026 200 D CA -0.618 53.467 54.000 0.141 0.000 0.884 200 D CB 1.462 42.310 40.800 0.080 0.000 1.384 200 D HN 0.519 nan 8.370 nan 0.000 0.477 201 I N -0.907 119.724 120.570 0.101 0.000 4.225 201 I HA 0.467 4.637 4.170 -0.001 0.000 0.327 201 I C 0.057 176.215 176.117 0.069 0.000 1.422 201 I CA -0.471 60.768 61.300 -0.101 0.000 1.150 201 I CB 0.239 38.164 38.000 -0.125 0.000 1.192 201 I HN 0.074 nan 8.210 nan 0.000 0.440 202 N N 1.201 120.021 118.700 0.200 0.000 2.397 202 N HA 0.358 5.098 4.740 -0.001 0.000 0.190 202 N C 0.512 176.109 175.510 0.145 0.000 1.099 202 N CA 0.289 53.436 53.050 0.161 0.000 0.876 202 N CB 0.547 39.121 38.487 0.146 0.000 1.143 202 N HN 0.257 nan 8.380 nan 0.000 0.468 203 L N 0.960 122.276 121.223 0.155 0.000 2.456 203 L HA 0.294 4.633 4.340 -0.001 0.000 0.257 203 L C 1.003 177.768 176.870 -0.174 0.000 1.162 203 L CA -0.570 54.273 54.840 0.004 0.000 0.808 203 L CB 0.643 42.697 42.059 -0.009 0.000 1.136 203 L HN 0.046 nan 8.230 nan 0.000 0.466 204 S N -0.553 115.067 115.700 -0.133 0.000 2.652 204 S HA 0.178 4.648 4.470 -0.001 0.000 0.270 204 S C 0.715 175.200 174.600 -0.191 0.000 1.243 204 S CA -0.713 57.393 58.200 -0.157 0.000 0.999 204 S CB 1.283 64.440 63.200 -0.071 0.000 0.973 204 S HN 0.670 nan 8.310 nan 0.000 0.544 205 E N 0.940 121.042 120.200 -0.163 0.000 2.085 205 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 205 E C 2.304 178.873 176.600 -0.053 0.000 0.994 205 E CA 1.680 58.013 56.400 -0.112 0.000 0.801 205 E CB -0.300 29.362 29.700 -0.062 0.000 0.743 205 E HN 0.869 nan 8.360 nan 0.000 0.453 206 S N 0.789 116.466 115.700 -0.037 0.000 2.383 206 S HA -0.179 4.291 4.470 -0.001 0.000 0.227 206 S C 1.840 176.444 174.600 0.006 0.000 1.026 206 S CA 1.041 59.235 58.200 -0.010 0.000 0.981 206 S CB -0.209 62.987 63.200 -0.007 0.000 0.818 206 S HN 0.217 nan 8.310 nan 0.000 0.472 207 E N 0.698 120.895 120.200 -0.004 0.000 2.072 207 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 207 E C 2.119 178.754 176.600 0.058 0.000 0.985 207 E CA 1.223 57.637 56.400 0.023 0.000 0.801 207 E CB -0.264 29.438 29.700 0.004 0.000 0.750 207 E HN 0.406 nan 8.360 nan 0.000 0.452 208 V N 0.840 120.767 119.914 0.022 0.000 2.358 208 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 208 V C 2.269 178.431 176.094 0.113 0.000 1.047 208 V CA 2.039 64.378 62.300 0.065 0.000 1.035 208 V CB -0.617 31.212 31.823 0.011 0.000 0.658 208 V HN 0.330 nan 8.190 nan 0.000 0.452 209 T N -0.321 114.268 114.554 0.058 0.000 2.720 209 T HA -0.247 4.103 4.350 -0.001 0.000 0.268 209 T C 1.937 176.669 174.700 0.054 0.000 1.037 209 T CA 1.948 64.076 62.100 0.047 0.000 1.144 209 T CB -0.229 68.653 68.868 0.023 0.000 0.864 209 T HN 0.511 nan 8.240 nan 0.000 0.444 210 E N 0.733 120.972 120.200 0.066 0.000 2.077 210 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 210 E C 1.761 178.408 176.600 0.078 0.000 0.989 210 E CA 1.030 57.467 56.400 0.061 0.000 0.800 210 E CB -0.584 29.155 29.700 0.065 0.000 0.746 210 E HN 0.529 nan 8.360 nan 0.000 0.452 211 F N 1.114 121.068 119.950 0.007 0.000 2.102 211 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 211 F C 2.153 177.946 175.800 -0.011 0.000 1.105 211 F CA 1.747 59.757 58.000 0.016 0.000 1.239 211 F CB -0.151 38.849 39.000 -0.000 0.000 0.991 211 F HN -0.070 nan 8.300 nan 0.000 0.474 212 R N -0.042 120.450 120.500 -0.014 0.000 2.120 212 R HA -0.159 4.181 4.340 -0.001 0.000 0.234 212 R C 2.479 178.672 176.300 -0.179 0.000 1.123 212 R CA 1.305 57.324 56.100 -0.136 0.000 0.975 212 R CB -0.471 29.835 30.300 0.009 0.000 0.866 212 R HN 0.339 nan 8.270 nan 0.000 0.446 213 R N 1.221 121.656 120.500 -0.107 0.000 2.073 213 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 213 R C 2.106 178.338 176.300 -0.114 0.000 1.134 213 R CA 1.591 57.642 56.100 -0.082 0.000 0.952 213 R CB -0.017 30.261 30.300 -0.037 0.000 0.850 213 R HN 0.147 nan 8.270 nan 0.000 0.433 214 R N 0.142 120.554 120.500 -0.148 0.000 2.075 214 R HA -0.127 4.213 4.340 -0.001 0.000 0.232 214 R C 2.366 178.556 176.300 -0.183 0.000 1.126 214 R CA 1.223 57.261 56.100 -0.105 0.000 0.963 214 R CB -0.475 29.797 30.300 -0.047 0.000 0.858 214 R HN 0.196 nan 8.270 nan 0.000 0.435 215 L N 0.832 121.743 121.223 -0.519 0.000 2.017 215 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 215 L C 1.924 178.603 176.870 -0.317 0.000 1.073 215 L CA 1.988 56.392 54.840 -0.727 0.000 0.745 215 L CB -0.787 40.730 42.059 -0.904 0.000 0.894 215 L HN 0.065 nan 8.230 nan 0.000 0.432 216 T N -0.648 113.772 114.554 -0.223 0.000 2.665 216 T HA -0.264 4.086 4.350 -0.001 0.000 0.268 216 T C 1.738 176.393 174.700 -0.075 0.000 1.035 216 T CA 1.747 63.773 62.100 -0.123 0.000 1.151 216 T CB -0.247 68.564 68.868 -0.095 0.000 0.862 216 T HN 0.431 nan 8.240 nan 0.000 0.438 217 E N 0.186 120.355 120.200 -0.052 0.000 2.097 217 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 217 E C 1.917 178.526 176.600 0.014 0.000 1.000 217 E CA 1.712 58.105 56.400 -0.012 0.000 0.804 217 E CB -0.258 29.448 29.700 0.010 0.000 0.740 217 E HN 0.704 nan 8.360 nan 0.000 0.454 218 H N -0.377 118.672 119.070 -0.036 0.000 2.326 218 H HA -0.002 4.554 4.556 -0.001 0.000 0.301 218 H C 1.955 177.266 175.328 -0.027 0.000 1.081 218 H CA 2.175 58.231 56.048 0.014 0.000 1.334 218 H CB -0.192 29.639 29.762 0.115 0.000 1.385 218 H HN 0.217 nan 8.280 nan 0.000 0.504 219 I N 0.894 121.427 120.570 -0.062 0.000 2.286 219 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 219 I C 2.436 178.479 176.117 -0.123 0.000 1.115 219 I CA 1.656 62.892 61.300 -0.107 0.000 1.392 219 I CB -0.316 37.647 38.000 -0.062 0.000 1.065 219 I HN 0.435 nan 8.210 nan 0.000 0.418 220 K N 1.162 121.504 120.400 -0.097 0.000 2.211 220 K HA -0.071 4.249 4.320 -0.001 0.000 0.203 220 K C 1.771 178.316 176.600 -0.093 0.000 1.050 220 K CA 1.575 57.814 56.287 -0.080 0.000 0.945 220 K CB -0.467 31.998 32.500 -0.059 0.000 0.732 220 K HN 0.284 nan 8.250 nan 0.000 0.451 221 G N 1.178 109.902 108.800 -0.126 0.000 3.042 221 G HA2 0.090 4.050 3.960 -0.001 0.000 0.212 221 G HA3 0.090 4.050 3.960 -0.001 0.000 0.212 221 G C -0.071 174.734 174.900 -0.159 0.000 1.166 221 G CA -0.449 44.576 45.100 -0.125 0.000 0.767 221 G HN 0.102 nan 8.290 nan 0.000 0.546 222 L N 1.225 122.333 121.223 -0.190 0.000 2.426 222 L HA 0.336 4.676 4.340 -0.001 0.000 0.271 222 L C -0.085 176.721 176.870 -0.107 0.000 1.169 222 L CA -0.484 54.250 54.840 -0.177 0.000 0.836 222 L CB 1.156 43.113 42.059 -0.169 0.000 1.112 222 L HN 0.163 nan 8.230 nan 0.000 0.465 223 N N 4.424 123.072 118.700 -0.087 0.000 2.696 223 N HA 0.357 5.096 4.740 -0.001 0.000 0.246 223 N C -0.077 175.399 175.510 -0.057 0.000 1.057 223 N CA -0.347 52.665 53.050 -0.063 0.000 0.867 223 N CB 0.290 38.746 38.487 -0.051 0.000 1.141 223 N HN 0.563 nan 8.380 nan 0.000 0.517 224 I N -1.335 119.198 120.570 -0.063 0.000 4.541 224 I HA 0.358 4.528 4.170 -0.001 0.000 0.337 224 I C 0.020 176.090 176.117 -0.079 0.000 1.338 224 I CA -0.611 60.647 61.300 -0.070 0.000 1.244 224 I CB -0.100 37.852 38.000 -0.079 0.000 1.417 224 I HN 0.261 nan 8.210 nan 0.000 0.501 225 N N 3.132 121.793 118.700 -0.065 0.000 2.418 225 N HA 0.072 4.811 4.740 -0.001 0.000 0.277 225 N C 1.019 176.493 175.510 -0.060 0.000 1.317 225 N CA 1.957 54.971 53.050 -0.060 0.000 0.922 225 N CB 0.661 39.119 38.487 -0.047 0.000 1.194 225 N HN 0.745 nan 8.380 nan 0.000 0.485 226 G N 2.025 110.781 108.800 -0.073 0.000 2.428 226 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.199 226 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.199 226 G C 0.986 175.828 174.900 -0.096 0.000 1.005 226 G CA 0.118 45.175 45.100 -0.072 0.000 0.671 226 G HN 0.439 nan 8.290 nan 0.000 0.485 227 V N 1.613 121.453 119.914 -0.122 0.000 2.332 227 V HA -0.067 4.053 4.120 -0.001 0.000 0.248 227 V C 1.409 177.353 176.094 -0.249 0.000 1.055 227 V CA 2.109 64.310 62.300 -0.165 0.000 1.038 227 V CB -0.496 31.206 31.823 -0.202 0.000 0.651 227 V HN 0.598 nan 8.190 nan 0.000 0.450 228 N N 0.371 118.902 118.700 -0.282 0.000 2.430 228 N HA 0.119 4.858 4.740 -0.001 0.000 0.265 228 N C 0.653 176.087 175.510 -0.127 0.000 1.100 228 N CA 0.136 53.066 53.050 -0.199 0.000 0.961 228 N CB 0.582 39.011 38.487 -0.096 0.000 1.075 228 N HN 0.192 nan 8.380 nan 0.000 0.478 229 R N 2.222 122.569 120.500 -0.255 0.000 2.362 229 R HA 0.160 4.500 4.340 -0.001 0.000 0.227 229 R C -0.156 175.924 176.300 -0.367 0.000 0.905 229 R CA 0.001 55.893 56.100 -0.347 0.000 1.067 229 R CB 0.203 30.240 30.300 -0.439 0.000 1.078 229 R HN 0.556 nan 8.270 nan 0.000 0.516 230 Y N 0.000 120.343 120.300 0.071 0.000 2.660 230 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 230 Y CA 0.000 58.129 58.100 0.049 0.000 1.940 230 Y CB 0.000 38.492 38.460 0.054 0.000 1.050 230 Y HN 0.000 nan 8.280 nan 0.000 0.758