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 3kyf_1_A DATA FIRST_RESID 8 DATA SEQUENCE PQPPKVLSTP LEIAANLRQL QESHDPLIIT FHDRSHRFQS YVVHVDRESN DATA SEQUENCE TLALDEMIPR DGEKFIENGE HFRVEGFHDG VRIAWECDHA LKISEVDGHR DATA SEQUENCE CYSGPLPQEV TYHQRRNAFR AALKLSQLVD IILDGAHLKG NGAMRGKLLD DATA SEQUENCE ISATGCKLRF EGNVEDRLQL GQVYERFKAG NPLGLVDTMV ELRHLHYEER DATA SEQUENCE INTTFAGVRF HNLSGQAQRK IESFVYQLQR E 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.364 177.300 0.107 0.000 1.155 8 P CA 0.000 63.141 63.100 0.069 0.000 0.800 8 P CB 0.000 31.736 31.700 0.060 0.000 0.726 9 Q N 0.752 120.617 119.800 0.108 0.000 2.729 9 Q HA -0.062 4.367 4.340 0.148 0.000 0.184 9 Q C -2.344 173.791 176.000 0.224 0.000 1.453 9 Q CA 0.635 56.518 55.803 0.132 0.000 0.579 9 Q CB -0.841 27.971 28.738 0.122 0.000 0.717 9 Q HN 0.330 nan 8.270 nan 0.000 0.316 10 P HA 0.265 nan 4.420 nan 0.000 0.272 10 P C -2.370 174.842 177.300 -0.147 0.000 1.240 10 P CA -0.927 62.128 63.100 -0.075 0.000 0.791 10 P CB 0.011 31.667 31.700 -0.073 0.000 0.978 11 P HA 0.152 nan 4.420 nan 0.000 0.272 11 P C -0.282 177.017 177.300 -0.001 0.000 1.230 11 P CA -0.094 62.885 63.100 -0.202 0.000 0.788 11 P CB 0.682 32.175 31.700 -0.345 0.000 0.949 12 K N 0.402 120.877 120.400 0.125 0.000 2.295 12 K HA 0.291 4.700 4.320 0.148 0.000 0.270 12 K C -0.380 176.250 176.600 0.049 0.000 1.011 12 K CA -0.518 55.812 56.287 0.072 0.000 0.953 12 K CB 0.430 32.954 32.500 0.040 0.000 0.956 12 K HN 0.197 nan 8.250 nan 0.000 0.477 13 V N 5.140 125.060 119.914 0.010 0.000 2.328 13 V HA 0.197 4.406 4.120 0.148 0.000 0.278 13 V C -0.129 175.960 176.094 -0.009 0.000 1.021 13 V CA -0.695 61.608 62.300 0.005 0.000 0.838 13 V CB 0.601 32.419 31.823 -0.008 0.000 0.999 13 V HN 0.547 nan 8.190 nan 0.000 0.447 14 L N 4.782 126.004 121.223 -0.002 0.000 2.276 14 L HA 0.417 4.846 4.340 0.148 0.000 0.286 14 L C 0.900 177.753 176.870 -0.029 0.000 1.061 14 L CA 0.009 54.832 54.840 -0.029 0.000 0.807 14 L CB 1.529 43.572 42.059 -0.027 0.000 1.177 14 L HN 0.789 nan 8.230 nan 0.000 0.429 15 S N -0.965 114.712 115.700 -0.039 0.000 2.780 15 S HA 0.099 4.658 4.470 0.148 0.000 0.248 15 S C 0.429 175.001 174.600 -0.047 0.000 1.036 15 S CA -0.395 57.782 58.200 -0.039 0.000 1.061 15 S CB 0.240 63.421 63.200 -0.030 0.000 1.037 15 S HN 0.678 nan 8.310 nan 0.000 0.584 16 T N -0.742 113.780 114.554 -0.054 0.000 2.855 16 T HA 0.581 5.020 4.350 0.148 0.000 0.281 16 T C -2.396 172.263 174.700 -0.068 0.000 1.007 16 T CA -1.980 60.087 62.100 -0.056 0.000 1.009 16 T CB 1.657 70.495 68.868 -0.051 0.000 0.983 16 T HN -0.257 nan 8.240 nan 0.000 0.455 17 P HA -0.114 nan 4.420 nan 0.000 0.216 17 P C 1.642 178.893 177.300 -0.081 0.000 1.154 17 P CA 0.416 63.467 63.100 -0.082 0.000 0.865 17 P CB 0.024 31.681 31.700 -0.072 0.000 0.789 18 L N 0.112 121.295 121.223 -0.067 0.000 1.989 18 L HA -0.205 4.224 4.340 0.148 0.000 0.211 18 L C 2.095 178.925 176.870 -0.067 0.000 1.071 18 L CA 2.008 56.811 54.840 -0.062 0.000 0.749 18 L CB -1.272 40.756 42.059 -0.051 0.000 0.890 18 L HN -0.041 nan 8.230 nan 0.000 0.431 19 E N -0.559 119.601 120.200 -0.067 0.000 2.047 19 E HA -0.208 4.231 4.350 0.148 0.000 0.191 19 E C 2.287 178.842 176.600 -0.075 0.000 0.987 19 E CA 1.590 57.949 56.400 -0.069 0.000 0.799 19 E CB -0.221 29.435 29.700 -0.074 0.000 0.752 19 E HN 0.529 nan 8.360 nan 0.000 0.449 20 I N 1.278 121.794 120.570 -0.091 0.000 2.118 20 I HA -0.335 3.925 4.170 0.148 0.000 0.241 20 I C 2.561 178.588 176.117 -0.150 0.000 1.070 20 I CA 1.280 62.503 61.300 -0.128 0.000 1.327 20 I CB -0.365 37.543 38.000 -0.154 0.000 1.034 20 I HN 0.112 nan 8.210 nan 0.000 0.405 21 A N 0.451 123.191 122.820 -0.134 0.000 1.933 21 A HA -0.118 4.291 4.320 0.148 0.000 0.218 21 A C 2.504 180.024 177.584 -0.107 0.000 1.175 21 A CA 1.732 53.689 52.037 -0.133 0.000 0.628 21 A CB -0.747 18.184 19.000 -0.115 0.000 0.814 21 A HN 0.465 nan 8.150 nan 0.000 0.444 22 A N 0.128 122.898 122.820 -0.083 0.000 1.930 22 A HA -0.165 4.244 4.320 0.148 0.000 0.217 22 A C 1.981 179.529 177.584 -0.059 0.000 1.175 22 A CA 1.543 53.542 52.037 -0.063 0.000 0.627 22 A CB -0.533 18.439 19.000 -0.046 0.000 0.815 22 A HN 0.585 nan 8.150 nan 0.000 0.443 23 N N -0.066 118.605 118.700 -0.048 0.000 2.216 23 N HA -0.019 4.810 4.740 0.148 0.000 0.183 23 N C 1.705 177.177 175.510 -0.063 0.000 1.017 23 N CA 1.103 54.142 53.050 -0.017 0.000 0.861 23 N CB -0.243 38.282 38.487 0.064 0.000 0.986 23 N HN 0.465 nan 8.380 nan 0.000 0.428 24 L N 0.999 122.160 121.223 -0.103 0.000 2.093 24 L HA -0.080 4.349 4.340 0.148 0.000 0.208 24 L C 2.460 179.287 176.870 -0.072 0.000 1.085 24 L CA 0.920 55.693 54.840 -0.111 0.000 0.755 24 L CB -0.226 41.707 42.059 -0.211 0.000 0.904 24 L HN 0.076 nan 8.230 nan 0.000 0.435 25 R N -0.365 120.081 120.500 -0.088 0.000 2.115 25 R HA -0.146 4.284 4.340 0.148 0.000 0.230 25 R C 2.290 178.538 176.300 -0.087 0.000 1.111 25 R CA 1.089 57.145 56.100 -0.074 0.000 0.976 25 R CB -0.208 30.048 30.300 -0.073 0.000 0.870 25 R HN 0.507 nan 8.270 nan 0.000 0.445 26 Q N 0.484 120.186 119.800 -0.165 0.000 2.079 26 Q HA -0.112 4.317 4.340 0.148 0.000 0.200 26 Q C 2.222 178.024 176.000 -0.330 0.000 0.974 26 Q CA 1.149 56.738 55.803 -0.357 0.000 0.840 26 Q CB -0.067 28.258 28.738 -0.688 0.000 0.898 26 Q HN 0.348 nan 8.270 nan 0.000 0.430 27 L N 0.524 121.647 121.223 -0.167 0.000 2.083 27 L HA -0.239 4.190 4.340 0.148 0.000 0.209 27 L C 2.686 179.618 176.870 0.102 0.000 1.083 27 L CA 1.277 56.136 54.840 0.032 0.000 0.752 27 L CB -0.425 41.709 42.059 0.127 0.000 0.899 27 L HN 0.340 nan 8.230 nan 0.000 0.433 28 Q N 0.672 120.514 119.800 0.070 0.000 1.990 28 Q HA -0.239 4.190 4.340 0.148 0.000 0.200 28 Q C 1.982 178.043 176.000 0.101 0.000 0.980 28 Q CA 1.844 57.709 55.803 0.103 0.000 0.832 28 Q CB -0.021 28.752 28.738 0.059 0.000 0.897 28 Q HN 0.483 nan 8.270 nan 0.000 0.427 29 E N -0.051 120.180 120.200 0.051 0.000 2.209 29 E HA -0.116 4.323 4.350 0.148 0.000 0.196 29 E C 1.708 178.365 176.600 0.096 0.000 0.993 29 E CA 1.256 57.688 56.400 0.053 0.000 0.819 29 E CB 0.128 29.844 29.700 0.026 0.000 0.745 29 E HN 0.216 nan 8.360 nan 0.000 0.477 30 S N -0.486 115.296 115.700 0.138 0.000 2.556 30 S HA -0.008 4.551 4.470 0.148 0.000 0.216 30 S C 0.005 174.760 174.600 0.259 0.000 0.970 30 S CA -0.025 58.295 58.200 0.200 0.000 0.912 30 S CB 0.077 63.455 63.200 0.296 0.000 0.790 30 S HN 0.364 nan 8.310 nan 0.000 0.504 31 H N 2.398 121.535 119.070 0.113 0.000 2.713 31 H HA -0.141 4.503 4.556 0.148 0.000 0.311 31 H C -1.233 174.279 175.328 0.307 0.000 1.175 31 H CA 0.187 56.308 56.048 0.121 0.000 1.143 31 H CB -2.107 27.627 29.762 -0.047 0.000 1.434 31 H HN 0.254 nan 8.280 nan 0.000 0.418 32 D N 2.008 122.560 120.400 0.253 0.000 2.383 32 D HA 0.104 4.833 4.640 0.148 0.000 0.252 32 D C -2.024 174.362 176.300 0.144 0.000 1.166 32 D CA -0.878 53.253 54.000 0.218 0.000 0.879 32 D CB 0.860 41.802 40.800 0.236 0.000 1.164 32 D HN 0.337 nan 8.370 nan 0.000 0.462 33 P HA 0.093 nan 4.420 nan 0.000 0.271 33 P C -0.370 176.814 177.300 -0.194 0.000 1.216 33 P CA -0.083 62.842 63.100 -0.291 0.000 0.776 33 P CB 0.965 32.557 31.700 -0.180 0.000 0.881 34 L N 3.013 124.051 121.223 -0.308 0.000 2.330 34 L HA 0.526 4.955 4.340 0.148 0.000 0.271 34 L C 0.203 176.963 176.870 -0.183 0.000 1.013 34 L CA -1.190 53.539 54.840 -0.185 0.000 0.816 34 L CB 1.200 43.166 42.059 -0.154 0.000 1.287 34 L HN 0.193 nan 8.230 nan 0.000 0.435 35 I N 2.703 123.181 120.570 -0.155 0.000 2.389 35 I HA 0.395 4.654 4.170 0.148 0.000 0.288 35 I C -0.148 175.874 176.117 -0.158 0.000 0.999 35 I CA -0.103 61.118 61.300 -0.132 0.000 1.129 35 I CB 1.559 39.496 38.000 -0.106 0.000 1.288 35 I HN 0.331 nan 8.210 nan 0.000 0.444 36 I N 5.569 126.060 120.570 -0.131 0.000 2.336 36 I HA 0.370 4.629 4.170 0.148 0.000 0.292 36 I C -0.331 175.678 176.117 -0.180 0.000 0.991 36 I CA -0.253 60.913 61.300 -0.223 0.000 1.227 36 I CB 1.427 39.207 38.000 -0.368 0.000 1.366 36 I HN 0.476 nan 8.210 nan 0.000 0.466 37 T N 6.377 120.801 114.554 -0.215 0.000 2.833 37 T HA 0.453 4.892 4.350 0.148 0.000 0.297 37 T C -0.368 174.253 174.700 -0.133 0.000 1.015 37 T CA -0.394 61.646 62.100 -0.100 0.000 0.963 37 T CB 0.393 69.232 68.868 -0.048 0.000 0.955 37 T HN 0.068 nan 8.240 nan 0.000 0.449 38 F N 2.310 122.339 119.950 0.131 0.000 2.429 38 F HA 0.217 4.833 4.527 0.149 0.000 0.348 38 F C 1.497 177.348 175.800 0.086 0.000 1.109 38 F CA -0.735 57.316 58.000 0.085 0.000 1.232 38 F CB 0.374 39.286 39.000 -0.146 0.000 1.157 38 F HN 0.581 nan 8.300 nan 0.000 0.564 39 H N 3.133 122.314 119.070 0.185 0.000 3.157 39 H HA -0.080 4.565 4.556 0.148 0.000 0.299 39 H C 0.384 175.727 175.328 0.025 0.000 0.961 39 H CA 0.299 56.395 56.048 0.080 0.000 1.428 39 H CB 0.215 30.019 29.762 0.069 0.000 1.459 39 H HN 0.787 nan 8.280 nan 0.000 0.566 40 D N 3.229 123.620 120.400 -0.016 0.000 2.800 40 D HA -0.195 4.534 4.640 0.148 0.000 0.232 40 D C -0.943 175.292 176.300 -0.108 0.000 1.137 40 D CA 0.866 54.766 54.000 -0.167 0.000 0.718 40 D CB -0.596 39.932 40.800 -0.454 0.000 1.084 40 D HN 0.668 nan 8.370 nan 0.000 0.432 41 R N -0.337 120.147 120.500 -0.027 0.000 2.510 41 R HA 0.385 4.814 4.340 0.148 0.000 0.294 41 R C 1.150 177.488 176.300 0.063 0.000 1.056 41 R CA -0.328 55.759 56.100 -0.020 0.000 0.918 41 R CB 1.424 31.652 30.300 -0.121 0.000 1.187 41 R HN -0.081 nan 8.270 nan 0.000 0.437 42 S N 0.954 116.685 115.700 0.051 0.000 2.359 42 S HA -0.180 4.379 4.470 0.148 0.000 0.222 42 S C 0.933 175.562 174.600 0.048 0.000 1.038 42 S CA 1.094 59.321 58.200 0.045 0.000 1.051 42 S CB -0.331 62.891 63.200 0.036 0.000 0.944 42 S HN 0.541 nan 8.310 nan 0.000 0.433 43 H N 3.924 122.974 119.070 -0.033 0.000 3.094 43 H HA -0.003 4.642 4.556 0.149 0.000 0.320 43 H C 0.470 175.647 175.328 -0.250 0.000 1.000 43 H CA 0.527 56.469 56.048 -0.176 0.000 1.413 43 H CB 0.362 29.966 29.762 -0.263 0.000 1.405 43 H HN 0.304 nan 8.280 nan 0.000 0.586 44 R N 4.949 125.036 120.500 -0.687 0.000 2.346 44 R HA 0.282 4.711 4.340 0.148 0.000 0.311 44 R C -1.211 174.763 176.300 -0.542 0.000 0.983 44 R CA -0.564 55.294 56.100 -0.404 0.000 0.880 44 R CB 0.550 30.688 30.300 -0.270 0.000 1.100 44 R HN 0.177 nan 8.270 nan 0.000 0.453 45 F N 0.456 120.399 119.950 -0.010 0.000 2.497 45 F HA 0.368 4.984 4.527 0.148 0.000 0.331 45 F C 0.782 176.550 175.800 -0.054 0.000 1.060 45 F CA -0.920 57.113 58.000 0.056 0.000 0.989 45 F CB 1.621 40.726 39.000 0.176 0.000 1.245 45 F HN 0.459 nan 8.300 nan 0.000 0.486 46 Q N 1.024 120.908 119.800 0.140 0.000 2.306 46 Q HA 0.667 5.096 4.340 0.148 0.000 0.265 46 Q C -1.062 174.910 176.000 -0.046 0.000 1.022 46 Q CA -0.384 55.398 55.803 -0.035 0.000 0.853 46 Q CB 2.117 30.802 28.738 -0.088 0.000 1.327 46 Q HN 0.782 nan 8.270 nan 0.000 0.449 47 S N 1.742 117.308 115.700 -0.223 0.000 2.790 47 S HA 0.711 5.270 4.470 0.148 0.000 0.292 47 S C -2.063 172.255 174.600 -0.471 0.000 1.197 47 S CA -0.386 57.724 58.200 -0.149 0.000 0.851 47 S CB 0.925 64.142 63.200 0.027 0.000 1.217 47 S HN 0.587 nan 8.310 nan 0.000 0.526 48 Y N -0.548 119.787 120.300 0.058 0.000 2.609 48 Y HA 0.489 5.127 4.550 0.147 0.000 0.336 48 Y C -0.610 175.358 175.900 0.115 0.000 1.129 48 Y CA -0.877 57.243 58.100 0.032 0.000 1.040 48 Y CB 1.371 39.811 38.460 -0.033 0.000 1.310 48 Y HN 0.422 nan 8.280 nan 0.000 0.460 49 V N 2.961 123.056 119.914 0.301 0.000 2.488 49 V HA 0.179 4.388 4.120 0.148 0.000 0.277 49 V C 0.563 176.789 176.094 0.220 0.000 1.046 49 V CA 0.067 62.519 62.300 0.253 0.000 0.986 49 V CB 0.888 32.838 31.823 0.212 0.000 0.989 49 V HN 0.756 nan 8.190 nan 0.000 0.475 50 V N 1.349 121.381 119.914 0.197 0.000 3.502 50 V HA 0.466 4.675 4.120 0.148 0.000 0.288 50 V C 0.139 176.352 176.094 0.199 0.000 1.461 50 V CA 0.212 62.612 62.300 0.167 0.000 1.029 50 V CB -0.347 31.555 31.823 0.131 0.000 0.843 50 V HN 0.910 nan 8.190 nan 0.000 0.438 51 H N -0.386 118.719 119.070 0.058 0.000 3.137 51 H HA 0.712 5.357 4.556 0.149 0.000 0.336 51 H C -1.962 173.380 175.328 0.022 0.000 1.055 51 H CA -0.256 55.812 56.048 0.032 0.000 1.349 51 H CB 2.048 31.827 29.762 0.028 0.000 1.939 51 H HN 0.029 nan 8.280 nan 0.000 0.487 52 V N 4.776 124.438 119.914 -0.420 0.000 2.482 52 V HA 0.324 4.533 4.120 0.148 0.000 0.295 52 V C -0.888 174.957 176.094 -0.415 0.000 1.026 52 V CA -0.678 61.435 62.300 -0.311 0.000 0.856 52 V CB 1.606 33.325 31.823 -0.174 0.000 1.001 52 V HN 0.842 nan 8.190 nan 0.000 0.424 53 D N 3.310 123.522 120.400 -0.313 0.000 2.346 53 D HA 0.281 5.010 4.640 0.148 0.000 0.255 53 D C 0.893 177.125 176.300 -0.114 0.000 1.276 53 D CA -0.522 53.354 54.000 -0.207 0.000 0.941 53 D CB 1.417 42.129 40.800 -0.147 0.000 1.199 53 D HN 0.450 nan 8.370 nan 0.000 0.537 54 R N 2.302 122.739 120.500 -0.105 0.000 2.091 54 R HA -0.109 4.320 4.340 0.148 0.000 0.238 54 R C 1.279 177.541 176.300 -0.063 0.000 1.136 54 R CA 1.440 57.488 56.100 -0.085 0.000 0.959 54 R CB 0.291 30.543 30.300 -0.081 0.000 0.856 54 R HN 0.467 nan 8.270 nan 0.000 0.437 55 E N -0.385 119.785 120.200 -0.051 0.000 2.077 55 E HA -0.126 4.313 4.350 0.148 0.000 0.193 55 E C 1.557 178.141 176.600 -0.027 0.000 0.989 55 E CA 1.586 57.965 56.400 -0.035 0.000 0.800 55 E CB 0.059 29.744 29.700 -0.025 0.000 0.746 55 E HN 0.260 nan 8.360 nan 0.000 0.452 56 S N 0.738 116.426 115.700 -0.021 0.000 2.593 56 S HA -0.022 4.537 4.470 0.148 0.000 0.217 56 S C 0.408 174.997 174.600 -0.019 0.000 0.966 56 S CA 0.009 58.205 58.200 -0.007 0.000 0.914 56 S CB -0.060 63.155 63.200 0.025 0.000 0.776 56 S HN 0.303 nan 8.310 nan 0.000 0.523 57 N N 1.992 120.667 118.700 -0.042 0.000 2.714 57 N HA -0.159 4.670 4.740 0.148 0.000 0.252 57 N C -1.245 174.231 175.510 -0.057 0.000 1.014 57 N CA 0.923 53.935 53.050 -0.063 0.000 0.735 57 N CB -1.457 36.990 38.487 -0.067 0.000 0.924 57 N HN 0.235 nan 8.380 nan 0.000 0.540 58 T N 0.768 115.303 114.554 -0.032 0.000 2.824 58 T HA 0.612 5.051 4.350 0.148 0.000 0.282 58 T C -0.641 174.070 174.700 0.019 0.000 0.993 58 T CA -0.644 61.466 62.100 0.018 0.000 0.967 58 T CB 1.774 70.701 68.868 0.099 0.000 0.960 58 T HN 0.280 nan 8.240 nan 0.000 0.441 59 L N 2.892 124.147 121.223 0.054 0.000 2.385 59 L HA 0.899 5.328 4.340 0.148 0.000 0.273 59 L C -1.141 175.838 176.870 0.180 0.000 0.990 59 L CA -0.738 54.146 54.840 0.073 0.000 0.821 59 L CB 1.317 43.385 42.059 0.015 0.000 1.279 59 L HN 0.776 nan 8.230 nan 0.000 0.412 60 A N 5.848 128.797 122.820 0.216 0.000 2.343 60 A HA 0.803 5.212 4.320 0.148 0.000 0.316 60 A C -1.388 176.334 177.584 0.229 0.000 1.104 60 A CA -0.556 51.616 52.037 0.225 0.000 0.768 60 A CB 0.962 20.078 19.000 0.193 0.000 1.213 60 A HN 0.731 nan 8.150 nan 0.000 0.456 61 L N 1.440 122.814 121.223 0.252 0.000 2.331 61 L HA 0.379 4.808 4.340 0.148 0.000 0.275 61 L C -0.152 176.790 176.870 0.121 0.000 1.022 61 L CA -0.976 54.020 54.840 0.259 0.000 0.812 61 L CB 1.709 43.989 42.059 0.369 0.000 1.257 61 L HN 0.790 nan 8.230 nan 0.000 0.435 62 D N 1.487 121.977 120.400 0.149 0.000 2.382 62 D HA -0.035 4.694 4.640 0.148 0.000 0.240 62 D C 0.094 176.415 176.300 0.036 0.000 1.146 62 D CA -0.017 54.039 54.000 0.095 0.000 0.897 62 D CB 0.801 41.763 40.800 0.271 0.000 1.197 62 D HN 0.467 nan 8.370 nan 0.000 0.432 63 E N 2.792 122.956 120.200 -0.059 0.000 2.708 63 E HA -0.118 4.321 4.350 0.148 0.000 0.260 63 E C 0.141 176.884 176.600 0.238 0.000 0.937 63 E CA -0.265 56.141 56.400 0.009 0.000 0.953 63 E CB 0.381 30.107 29.700 0.044 0.000 0.915 63 E HN 0.370 nan 8.360 nan 0.000 0.487 64 M N 3.859 123.691 119.600 0.387 0.000 2.245 64 M HA 0.097 4.666 4.480 0.148 0.000 0.312 64 M C 0.179 176.630 176.300 0.252 0.000 1.070 64 M CA 0.860 56.331 55.300 0.283 0.000 1.162 64 M CB -0.079 32.623 32.600 0.170 0.000 1.448 64 M HN 0.461 nan 8.290 nan 0.000 0.446 65 I N 3.639 124.387 120.570 0.296 0.000 2.563 65 I HA 0.233 4.492 4.170 0.148 0.000 0.285 65 I C -2.162 174.167 176.117 0.354 0.000 1.123 65 I CA -1.719 59.739 61.300 0.265 0.000 1.059 65 I CB 2.546 40.658 38.000 0.187 0.000 1.229 65 I HN 0.401 nan 8.210 nan 0.000 0.442 66 P HA 0.104 nan 4.420 nan 0.000 0.269 66 P C 0.391 177.852 177.300 0.268 0.000 1.215 66 P CA -0.219 63.045 63.100 0.274 0.000 0.780 66 P CB 1.180 33.000 31.700 0.200 0.000 0.898 67 R N 1.513 122.105 120.500 0.152 0.000 2.170 67 R HA -0.204 4.225 4.340 0.148 0.000 0.242 67 R C 1.560 177.873 176.300 0.021 0.000 1.145 67 R CA 2.239 58.397 56.100 0.096 0.000 0.984 67 R CB -0.534 29.804 30.300 0.064 0.000 0.869 67 R HN 0.612 nan 8.270 nan 0.000 0.455 68 D N -1.728 118.681 120.400 0.015 0.000 2.218 68 D HA -0.104 4.625 4.640 0.148 0.000 0.204 68 D C 1.667 177.785 176.300 -0.303 0.000 0.976 68 D CA 1.203 55.139 54.000 -0.106 0.000 0.853 68 D CB -0.494 40.270 40.800 -0.061 0.000 0.939 68 D HN 0.244 nan 8.370 nan 0.000 0.481 69 G N 0.297 108.960 108.800 -0.229 0.000 2.479 69 G HA2 -0.332 3.717 3.960 0.148 0.000 0.220 69 G HA3 -0.332 3.717 3.960 0.148 0.000 0.220 69 G C 1.407 175.882 174.900 -0.707 0.000 1.115 69 G CA 0.609 45.256 45.100 -0.755 0.000 0.757 69 G HN 0.464 nan 8.290 nan 0.000 0.560 70 E N 0.332 120.288 120.200 -0.407 0.000 2.267 70 E HA -0.178 4.261 4.350 0.148 0.000 0.197 70 E C 2.230 178.557 176.600 -0.455 0.000 0.998 70 E CA 1.102 57.286 56.400 -0.360 0.000 0.830 70 E CB -0.123 29.519 29.700 -0.097 0.000 0.751 70 E HN 0.553 nan 8.360 nan 0.000 0.491 71 K N -0.297 119.733 120.400 -0.615 0.000 2.097 71 K HA -0.158 4.251 4.320 0.148 0.000 0.206 71 K C 1.488 177.720 176.600 -0.614 0.000 1.049 71 K CA 1.423 57.340 56.287 -0.617 0.000 0.933 71 K CB -0.117 31.928 32.500 -0.758 0.000 0.717 71 K HN 0.105 nan 8.250 nan 0.000 0.442 72 F N 0.908 120.503 119.950 -0.592 0.000 2.325 72 F HA -0.000 4.616 4.527 0.148 0.000 0.299 72 F C 1.924 177.430 175.800 -0.491 0.000 1.090 72 F CA 0.526 58.088 58.000 -0.729 0.000 1.392 72 F CB -0.313 37.725 39.000 -1.602 0.000 1.053 72 F HN -0.014 nan 8.300 nan 0.000 0.521 73 I N -0.217 120.157 120.570 -0.326 0.000 2.439 73 I HA -0.191 4.068 4.170 0.148 0.000 0.251 73 I C 2.096 178.153 176.117 -0.101 0.000 1.139 73 I CA 1.082 62.276 61.300 -0.177 0.000 1.438 73 I CB -0.331 37.379 38.000 -0.482 0.000 1.085 73 I HN 0.141 nan 8.210 nan 0.000 0.427 74 E N 0.868 120.977 120.200 -0.152 0.000 2.072 74 E HA -0.177 4.262 4.350 0.148 0.000 0.191 74 E C 1.661 178.240 176.600 -0.034 0.000 0.985 74 E CA 0.956 57.309 56.400 -0.078 0.000 0.801 74 E CB -0.114 29.524 29.700 -0.104 0.000 0.750 74 E HN 0.462 nan 8.360 nan 0.000 0.452 75 N N 0.191 118.863 118.700 -0.046 0.000 2.443 75 N HA -0.089 4.740 4.740 0.148 0.000 0.184 75 N C 1.015 176.555 175.510 0.049 0.000 1.037 75 N CA 1.200 54.251 53.050 0.003 0.000 0.896 75 N CB 0.174 38.675 38.487 0.024 0.000 0.959 75 N HN 0.292 nan 8.380 nan 0.000 0.442 76 G N 1.321 110.167 108.800 0.077 0.000 2.225 76 G HA2 -0.280 3.769 3.960 0.148 0.000 0.264 76 G HA3 -0.280 3.769 3.960 0.148 0.000 0.264 76 G C -0.336 174.697 174.900 0.222 0.000 1.060 76 G CA -0.017 45.173 45.100 0.150 0.000 0.833 76 G HN 0.401 nan 8.290 nan 0.000 0.498 77 E N -0.182 120.162 120.200 0.240 0.000 2.343 77 E HA 0.323 4.763 4.350 0.148 0.000 0.269 77 E C 0.484 177.419 176.600 0.559 0.000 1.047 77 E CA -0.575 56.003 56.400 0.297 0.000 0.874 77 E CB 0.689 30.500 29.700 0.186 0.000 1.033 77 E HN 0.650 nan 8.360 nan 0.000 0.409 78 H N 1.902 121.129 119.070 0.261 0.000 2.629 78 H HA 0.254 4.899 4.556 0.149 0.000 0.357 78 H C -0.391 175.094 175.328 0.263 0.000 1.121 78 H CA -0.478 55.651 56.048 0.133 0.000 1.406 78 H CB 0.400 30.166 29.762 0.006 0.000 1.456 78 H HN 0.343 nan 8.280 nan 0.000 0.579 79 F N -0.687 119.290 119.950 0.046 0.000 2.662 79 F HA 0.533 5.149 4.527 0.148 0.000 0.312 79 F C -0.991 174.678 175.800 -0.218 0.000 1.113 79 F CA -1.629 56.282 58.000 -0.149 0.000 0.951 79 F CB 1.228 39.932 39.000 -0.493 0.000 1.344 79 F HN 0.398 nan 8.300 nan 0.000 0.462 80 R N 0.839 121.303 120.500 -0.060 0.000 2.732 80 R HA 0.899 5.328 4.340 0.148 0.000 0.278 80 R C -2.278 173.885 176.300 -0.227 0.000 0.976 80 R CA -0.754 55.226 56.100 -0.200 0.000 0.963 80 R CB 1.877 32.083 30.300 -0.157 0.000 1.150 80 R HN 0.664 nan 8.270 nan 0.000 0.478 81 V N 2.482 122.091 119.914 -0.507 0.000 2.709 81 V HA 0.513 4.722 4.120 0.148 0.000 0.308 81 V C -0.895 174.774 176.094 -0.709 0.000 1.062 81 V CA -0.687 61.209 62.300 -0.674 0.000 0.901 81 V CB 1.570 32.678 31.823 -1.193 0.000 1.003 81 V HN 1.020 nan 8.190 nan 0.000 0.425 82 E N 2.701 122.624 120.200 -0.463 0.000 2.366 82 E HA 0.841 5.280 4.350 0.148 0.000 0.278 82 E C -0.613 175.849 176.600 -0.230 0.000 0.923 82 E CA -0.924 55.272 56.400 -0.340 0.000 0.761 82 E CB 2.766 32.321 29.700 -0.241 0.000 1.231 82 E HN 0.867 nan 8.360 nan 0.000 0.443 83 G N 1.342 110.025 108.800 -0.195 0.000 2.698 83 G HA2 0.558 4.607 3.960 0.148 0.000 0.293 83 G HA3 0.558 4.607 3.960 0.148 0.000 0.293 83 G C -1.862 172.956 174.900 -0.137 0.000 1.437 83 G CA -0.841 44.223 45.100 -0.059 0.000 0.852 83 G HN 0.295 nan 8.290 nan 0.000 0.499 84 F N 0.245 120.206 119.950 0.020 0.000 2.443 84 F HA 0.605 5.220 4.527 0.146 0.000 0.335 84 F C 0.170 176.033 175.800 0.104 0.000 1.104 84 F CA -0.432 57.585 58.000 0.028 0.000 1.013 84 F CB 2.421 41.410 39.000 -0.018 0.000 1.136 84 F HN 0.540 nan 8.300 nan 0.000 0.470 85 H N 2.195 121.346 119.070 0.136 0.000 2.924 85 H HA 0.274 4.921 4.556 0.152 0.000 0.333 85 H C -0.557 174.831 175.328 0.100 0.000 0.979 85 H CA -1.058 55.058 56.048 0.114 0.000 1.326 85 H CB 0.925 30.740 29.762 0.088 0.000 1.600 85 H HN 0.585 nan 8.280 nan 0.000 0.520 86 D N 3.997 124.157 120.400 -0.400 0.000 2.689 86 D HA -0.174 4.555 4.640 0.148 0.000 0.237 86 D C 1.256 177.533 176.300 -0.038 0.000 1.148 86 D CA 2.483 56.323 54.000 -0.267 0.000 0.656 86 D CB -1.229 39.328 40.800 -0.405 0.000 1.050 86 D HN 1.235 nan 8.370 nan 0.000 0.426 87 G N -2.180 106.661 108.800 0.068 0.000 2.267 87 G HA2 -0.315 3.734 3.960 0.148 0.000 0.257 87 G HA3 -0.315 3.734 3.960 0.148 0.000 0.257 87 G C 0.455 175.479 174.900 0.206 0.000 0.998 87 G CA 0.321 45.508 45.100 0.144 0.000 0.620 87 G HN 0.977 nan 8.290 nan 0.000 0.529 88 V N 1.850 121.785 119.914 0.034 0.000 2.498 88 V HA 0.463 4.672 4.120 0.148 0.000 0.279 88 V C 1.041 176.922 176.094 -0.354 0.000 1.048 88 V CA -0.498 61.668 62.300 -0.224 0.000 0.967 88 V CB 1.550 33.026 31.823 -0.578 0.000 0.988 88 V HN 0.447 nan 8.190 nan 0.000 0.473 89 R N 5.196 125.369 120.500 -0.545 0.000 2.216 89 R HA 0.355 4.784 4.340 0.148 0.000 0.332 89 R C -1.007 175.048 176.300 -0.409 0.000 1.056 89 R CA -0.522 55.044 56.100 -0.889 0.000 0.901 89 R CB 0.340 30.157 30.300 -0.804 0.000 1.039 89 R HN 0.544 nan 8.270 nan 0.000 0.456 90 I N 3.854 124.252 120.570 -0.286 0.000 2.321 90 I HA 0.424 4.683 4.170 0.148 0.000 0.291 90 I C 0.047 176.180 176.117 0.026 0.000 0.998 90 I CA -0.448 60.849 61.300 -0.006 0.000 1.227 90 I CB 1.026 39.108 38.000 0.137 0.000 1.368 90 I HN 0.697 nan 8.210 nan 0.000 0.466 91 A N 6.957 129.843 122.820 0.109 0.000 2.539 91 A HA 0.924 5.333 4.320 0.148 0.000 0.296 91 A C -1.667 176.054 177.584 0.228 0.000 1.073 91 A CA -0.509 51.538 52.037 0.015 0.000 0.700 91 A CB 1.826 20.764 19.000 -0.104 0.000 1.296 91 A HN 0.815 nan 8.150 nan 0.000 0.405 92 W N 0.179 121.447 121.300 -0.052 0.000 2.959 92 W HA 0.778 5.526 4.660 0.147 0.000 0.358 92 W C -1.316 175.140 176.519 -0.104 0.000 1.228 92 W CA -0.503 56.804 57.345 -0.063 0.000 1.183 92 W CB 0.762 30.197 29.460 -0.042 0.000 1.467 92 W HN 0.521 nan 8.180 nan 0.000 0.578 93 E N 0.905 121.170 120.200 0.107 0.000 2.195 93 E HA 0.428 4.867 4.350 0.148 0.000 0.271 93 E C -1.249 175.277 176.600 -0.124 0.000 0.923 93 E CA -0.677 55.650 56.400 -0.122 0.000 0.790 93 E CB 2.237 31.864 29.700 -0.122 0.000 1.155 93 E HN 0.622 nan 8.360 nan 0.000 0.402 94 C N 3.150 122.116 119.300 -0.557 0.000 2.321 94 C HA 0.350 4.899 4.460 0.148 0.000 0.323 94 C C 0.046 174.421 174.990 -1.024 0.000 1.191 94 C CA -0.497 57.969 59.018 -0.919 0.000 1.455 94 C CB -1.172 25.713 27.740 -1.425 0.000 2.083 94 C HN 0.735 nan 8.230 nan 0.000 0.442 95 D N 1.727 121.586 120.400 -0.900 0.000 2.479 95 D HA 0.180 4.909 4.640 0.148 0.000 0.218 95 D C 0.206 176.149 176.300 -0.596 0.000 1.177 95 D CA -0.056 53.366 54.000 -0.963 0.000 0.830 95 D CB -0.164 40.186 40.800 -0.749 0.000 1.014 95 D HN 0.790 nan 8.370 nan 0.000 0.503 96 H N -1.062 117.878 119.070 -0.217 0.000 2.595 96 H HA 0.800 5.445 4.556 0.148 0.000 0.346 96 H C -0.318 175.035 175.328 0.041 0.000 1.181 96 H CA -1.487 54.526 56.048 -0.059 0.000 1.242 96 H CB 0.971 30.713 29.762 -0.034 0.000 1.652 96 H HN 0.024 nan 8.280 nan 0.000 0.548 97 A N 2.192 125.140 122.820 0.213 0.000 2.409 97 A HA 0.432 4.841 4.320 0.148 0.000 0.262 97 A C -0.364 177.359 177.584 0.232 0.000 1.113 97 A CA -0.595 51.557 52.037 0.193 0.000 0.790 97 A CB -0.296 18.791 19.000 0.145 0.000 1.046 97 A HN 0.608 nan 8.150 nan 0.000 0.496 98 L N 1.802 123.167 121.223 0.237 0.000 2.334 98 L HA 0.503 4.932 4.340 0.148 0.000 0.272 98 L C 0.494 177.487 176.870 0.205 0.000 1.020 98 L CA -0.711 54.284 54.840 0.260 0.000 0.812 98 L CB 1.599 43.857 42.059 0.332 0.000 1.264 98 L HN 0.775 nan 8.230 nan 0.000 0.439 99 K N 2.603 123.123 120.400 0.200 0.000 2.183 99 K HA 0.497 4.906 4.320 0.148 0.000 0.274 99 K C -0.916 175.807 176.600 0.204 0.000 1.009 99 K CA -0.501 55.882 56.287 0.160 0.000 0.888 99 K CB 1.000 33.569 32.500 0.114 0.000 1.078 99 K HN 0.508 nan 8.250 nan 0.000 0.459 100 I N 3.456 124.143 120.570 0.195 0.000 2.312 100 I HA 0.113 4.372 4.170 0.148 0.000 0.291 100 I C -0.260 175.924 176.117 0.111 0.000 1.031 100 I CA -0.258 61.182 61.300 0.234 0.000 1.293 100 I CB 1.542 39.688 38.000 0.245 0.000 1.403 100 I HN 0.563 nan 8.210 nan 0.000 0.484 101 S N 5.230 120.964 115.700 0.057 0.000 2.600 101 S HA 0.483 5.042 4.470 0.148 0.000 0.300 101 S C -0.720 173.873 174.600 -0.011 0.000 1.087 101 S CA -0.778 57.431 58.200 0.016 0.000 0.965 101 S CB 2.477 65.677 63.200 -0.000 0.000 1.089 101 S HN 0.591 nan 8.310 nan 0.000 0.496 102 E N 1.272 121.469 120.200 -0.005 0.000 2.246 102 E HA 0.578 5.017 4.350 0.148 0.000 0.266 102 E C -1.878 174.724 176.600 0.002 0.000 0.880 102 E CA -0.522 55.876 56.400 -0.004 0.000 0.762 102 E CB 1.351 31.049 29.700 -0.003 0.000 1.180 102 E HN 0.353 nan 8.360 nan 0.000 0.416 103 V N 4.288 124.214 119.914 0.021 0.000 2.443 103 V HA 0.169 4.378 4.120 0.148 0.000 0.293 103 V C -0.613 175.530 176.094 0.080 0.000 1.021 103 V CA -0.720 61.598 62.300 0.031 0.000 0.848 103 V CB 1.563 33.393 31.823 0.012 0.000 0.998 103 V HN 0.911 nan 8.190 nan 0.000 0.424 104 D N 4.317 124.749 120.400 0.054 0.000 2.751 104 D HA -0.169 4.560 4.640 0.148 0.000 0.233 104 D C 1.345 177.653 176.300 0.014 0.000 1.149 104 D CA 2.194 56.234 54.000 0.067 0.000 0.682 104 D CB -1.043 39.834 40.800 0.129 0.000 1.068 104 D HN 1.390 nan 8.370 nan 0.000 0.429 105 G N -1.121 107.650 108.800 -0.048 0.000 2.284 105 G HA2 -0.344 3.705 3.960 0.148 0.000 0.247 105 G HA3 -0.344 3.705 3.960 0.148 0.000 0.247 105 G C 0.139 174.904 174.900 -0.224 0.000 1.012 105 G CA 0.288 45.292 45.100 -0.160 0.000 0.618 105 G HN 0.617 nan 8.290 nan 0.000 0.521 106 H N 2.156 121.215 119.070 -0.018 0.000 2.668 106 H HA 0.394 5.039 4.556 0.149 0.000 0.303 106 H C 1.077 176.375 175.328 -0.050 0.000 1.074 106 H CA 0.241 56.274 56.048 -0.025 0.000 1.406 106 H CB 0.617 30.367 29.762 -0.021 0.000 1.442 106 H HN 0.681 nan 8.280 nan 0.000 0.482 107 R N 2.181 122.691 120.500 0.017 0.000 2.573 107 R HA 0.647 5.077 4.340 0.148 0.000 0.272 107 R C -0.422 175.743 176.300 -0.224 0.000 1.009 107 R CA -0.617 55.438 56.100 -0.074 0.000 1.059 107 R CB 0.991 31.256 30.300 -0.058 0.000 1.112 107 R HN 0.649 nan 8.270 nan 0.000 0.517 108 C N -1.117 117.975 119.300 -0.346 0.000 3.288 108 C HA 0.680 5.229 4.460 0.148 0.000 0.318 108 C C -1.645 173.032 174.990 -0.521 0.000 1.356 108 C CA -1.260 57.441 59.018 -0.529 0.000 1.359 108 C CB 0.740 28.369 27.740 -0.184 0.000 1.688 108 C HN 0.829 nan 8.230 nan 0.000 0.467 109 Y N 1.723 122.092 120.300 0.115 0.000 2.328 109 Y HA 0.692 5.330 4.550 0.148 0.000 0.336 109 Y C 0.593 176.590 175.900 0.162 0.000 0.960 109 Y CA -0.541 57.637 58.100 0.131 0.000 1.134 109 Y CB 1.577 40.123 38.460 0.143 0.000 1.166 109 Y HN 0.945 nan 8.280 nan 0.000 0.464 110 S N 1.177 117.035 115.700 0.263 0.000 2.536 110 S HA 1.014 5.573 4.470 0.148 0.000 0.298 110 S C -0.170 174.556 174.600 0.211 0.000 1.083 110 S CA -0.320 58.010 58.200 0.216 0.000 0.995 110 S CB 2.309 65.593 63.200 0.139 0.000 1.058 110 S HN 1.079 nan 8.310 nan 0.000 0.488 111 G N 0.638 109.550 108.800 0.186 0.000 2.634 111 G HA2 0.703 4.752 3.960 0.148 0.000 0.309 111 G HA3 0.703 4.752 3.960 0.148 0.000 0.309 111 G C -3.485 171.399 174.900 -0.027 0.000 1.299 111 G CA -1.156 44.014 45.100 0.118 0.000 0.798 111 G HN 0.625 nan 8.290 nan 0.000 0.490 112 P HA 0.325 nan 4.420 nan 0.000 0.274 112 P C 0.156 177.278 177.300 -0.297 0.000 1.237 112 P CA -0.289 62.636 63.100 -0.293 0.000 0.793 112 P CB 1.108 32.591 31.700 -0.361 0.000 0.977 113 L N 2.706 123.810 121.223 -0.199 0.000 2.483 113 L HA 0.149 4.579 4.340 0.148 0.000 0.275 113 L C -1.472 175.280 176.870 -0.196 0.000 1.220 113 L CA -1.515 53.207 54.840 -0.198 0.000 0.833 113 L CB -0.453 41.496 42.059 -0.183 0.000 1.102 113 L HN 0.285 nan 8.230 nan 0.000 0.490 114 P HA 0.039 nan 4.420 nan 0.000 0.275 114 P C -0.366 176.869 177.300 -0.107 0.000 1.228 114 P CA -0.445 62.592 63.100 -0.104 0.000 0.786 114 P CB 0.979 32.537 31.700 -0.236 0.000 0.927 115 Q N 0.685 120.458 119.800 -0.045 0.000 2.167 115 Q HA -0.106 4.323 4.340 0.148 0.000 0.202 115 Q C 0.833 176.807 176.000 -0.044 0.000 0.970 115 Q CA 1.515 57.289 55.803 -0.048 0.000 0.855 115 Q CB 0.300 29.021 28.738 -0.027 0.000 0.911 115 Q HN 0.709 nan 8.270 nan 0.000 0.438 116 E N -1.520 118.666 120.200 -0.023 0.000 2.383 116 E HA 0.563 5.002 4.350 0.148 0.000 0.275 116 E C -1.376 175.244 176.600 0.033 0.000 0.918 116 E CA -0.723 55.673 56.400 -0.007 0.000 0.764 116 E CB 2.152 31.854 29.700 0.004 0.000 1.252 116 E HN -0.211 nan 8.360 nan 0.000 0.449 117 V N 1.438 121.378 119.914 0.044 0.000 2.888 117 V HA 0.463 4.672 4.120 0.148 0.000 0.309 117 V C -0.353 175.811 176.094 0.117 0.000 1.114 117 V CA -0.451 61.924 62.300 0.125 0.000 0.940 117 V CB 2.176 34.043 31.823 0.074 0.000 1.021 117 V HN 0.931 nan 8.190 nan 0.000 0.426 118 T N 0.863 115.500 114.554 0.137 0.000 2.907 118 T HA 0.684 5.123 4.350 0.148 0.000 0.284 118 T C -1.027 173.777 174.700 0.174 0.000 1.004 118 T CA -0.540 61.623 62.100 0.104 0.000 1.063 118 T CB 1.510 70.394 68.868 0.027 0.000 0.992 118 T HN 0.655 nan 8.240 nan 0.000 0.483 119 Y N 1.807 122.123 120.300 0.027 0.000 2.327 119 Y HA 0.439 5.077 4.550 0.146 0.000 0.325 119 Y C -0.910 175.059 175.900 0.115 0.000 0.999 119 Y CA -0.918 57.216 58.100 0.057 0.000 1.195 119 Y CB 1.076 39.567 38.460 0.051 0.000 1.132 119 Y HN 0.984 nan 8.280 nan 0.000 0.455 120 H N 5.643 124.644 119.070 -0.115 0.000 2.744 120 H HA 0.367 5.014 4.556 0.151 0.000 0.339 120 H C -1.483 173.766 175.328 -0.132 0.000 1.004 120 H CA -0.749 55.259 56.048 -0.066 0.000 1.257 120 H CB 1.537 31.270 29.762 -0.049 0.000 1.552 120 H HN 0.531 nan 8.280 nan 0.000 0.522 121 Q N 4.712 124.447 119.800 -0.109 0.000 2.337 121 Q HA 0.173 4.603 4.340 0.148 0.000 0.260 121 Q C -0.162 175.741 176.000 -0.161 0.000 0.982 121 Q CA -0.546 55.180 55.803 -0.129 0.000 0.734 121 Q CB 1.034 29.741 28.738 -0.053 0.000 1.272 121 Q HN 0.842 nan 8.270 nan 0.000 0.461 122 R N 1.495 121.845 120.500 -0.250 0.000 2.275 122 R HA 0.163 4.592 4.340 0.148 0.000 0.199 122 R C 0.137 176.390 176.300 -0.078 0.000 0.989 122 R CA 0.351 56.329 56.100 -0.204 0.000 1.016 122 R CB 0.458 30.608 30.300 -0.251 0.000 0.918 122 R HN 0.246 nan 8.270 nan 0.000 0.473 123 R N 1.977 122.448 120.500 -0.048 0.000 2.308 123 R HA 0.057 4.486 4.340 0.148 0.000 0.305 123 R C 0.501 176.813 176.300 0.021 0.000 1.053 123 R CA -0.280 55.810 56.100 -0.017 0.000 0.957 123 R CB 0.519 30.802 30.300 -0.027 0.000 1.022 123 R HN 0.146 nan 8.270 nan 0.000 0.461 124 N N 1.171 119.888 118.700 0.028 0.000 2.515 124 N HA -0.016 4.813 4.740 0.148 0.000 0.185 124 N C -0.381 175.171 175.510 0.070 0.000 1.109 124 N CA 0.256 53.336 53.050 0.050 0.000 0.903 124 N CB 0.585 39.100 38.487 0.048 0.000 0.969 124 N HN 0.528 nan 8.380 nan 0.000 0.450 125 A N -0.654 122.210 122.820 0.074 0.000 2.589 125 A HA 0.486 4.896 4.320 0.148 0.000 0.296 125 A C -1.600 176.059 177.584 0.125 0.000 1.062 125 A CA -0.945 51.159 52.037 0.112 0.000 0.686 125 A CB 0.310 19.374 19.000 0.105 0.000 1.282 125 A HN 0.153 nan 8.150 nan 0.000 0.404 126 F N 2.017 121.982 119.950 0.026 0.000 2.538 126 F HA 0.444 5.043 4.527 0.120 0.000 0.371 126 F C 0.840 176.645 175.800 0.008 0.000 1.087 126 F CA 0.478 58.484 58.000 0.009 0.000 1.250 126 F CB 0.594 39.598 39.000 0.006 0.000 1.110 126 F HN 0.545 nan 8.300 nan 0.000 0.570 127 R N 5.108 125.128 120.500 -0.800 0.000 2.207 127 R HA 0.580 5.009 4.340 0.148 0.000 0.334 127 R C -0.637 175.195 176.300 -0.780 0.000 1.013 127 R CA -0.682 55.078 56.100 -0.566 0.000 0.858 127 R CB 0.969 31.038 30.300 -0.385 0.000 1.094 127 R HN 0.705 nan 8.270 nan 0.000 0.457 128 A N 2.520 125.153 122.820 -0.312 0.000 2.274 128 A HA 0.604 5.013 4.320 0.148 0.000 0.309 128 A C -0.003 177.495 177.584 -0.143 0.000 1.226 128 A CA -0.549 51.404 52.037 -0.140 0.000 0.853 128 A CB 0.920 19.917 19.000 -0.005 0.000 1.146 128 A HN 0.783 nan 8.150 nan 0.000 0.518 129 A N 2.522 125.270 122.820 -0.120 0.000 2.327 129 A HA 0.622 5.031 4.320 0.148 0.000 0.283 129 A C -0.290 177.251 177.584 -0.071 0.000 1.127 129 A CA -0.323 51.662 52.037 -0.087 0.000 0.810 129 A CB 0.082 19.036 19.000 -0.077 0.000 1.066 129 A HN 0.745 nan 8.150 nan 0.000 0.492 130 L N 1.619 122.818 121.223 -0.039 0.000 2.357 130 L HA 0.312 4.741 4.340 0.148 0.000 0.273 130 L C 0.579 177.449 176.870 -0.001 0.000 1.080 130 L CA 0.049 54.877 54.840 -0.019 0.000 0.803 130 L CB 0.980 43.067 42.059 0.047 0.000 1.174 130 L HN 0.663 nan 8.230 nan 0.000 0.443 131 K N 2.574 122.977 120.400 0.004 0.000 2.401 131 K HA 0.103 4.512 4.320 0.148 0.000 0.278 131 K C 0.964 177.577 176.600 0.021 0.000 1.018 131 K CA -0.113 56.180 56.287 0.009 0.000 0.981 131 K CB 0.416 32.923 32.500 0.012 0.000 0.933 131 K HN 0.489 nan 8.250 nan 0.000 0.477 132 L N 1.747 122.980 121.223 0.017 0.000 2.261 132 L HA -0.224 4.205 4.340 0.148 0.000 0.216 132 L C 2.004 178.887 176.870 0.023 0.000 1.114 132 L CA 1.334 56.188 54.840 0.022 0.000 0.777 132 L CB -0.459 41.611 42.059 0.020 0.000 0.910 132 L HN 0.732 nan 8.230 nan 0.000 0.440 133 S N -1.965 113.748 115.700 0.022 0.000 2.575 133 S HA 0.022 4.581 4.470 0.148 0.000 0.215 133 S C 1.048 175.665 174.600 0.029 0.000 0.966 133 S CA -0.189 58.024 58.200 0.021 0.000 0.911 133 S CB 0.185 63.396 63.200 0.018 0.000 0.780 133 S HN 0.506 nan 8.310 nan 0.000 0.514 134 Q N 1.035 120.858 119.800 0.039 0.000 2.227 134 Q HA 0.416 4.845 4.340 0.148 0.000 0.332 134 Q C -1.082 174.966 176.000 0.080 0.000 0.878 134 Q CA -0.155 55.684 55.803 0.059 0.000 1.120 134 Q CB 0.839 29.618 28.738 0.070 0.000 1.315 134 Q HN 0.464 nan 8.270 nan 0.000 0.414 135 L N 1.075 122.333 121.223 0.058 0.000 2.410 135 L HA 0.228 4.657 4.340 0.148 0.000 0.273 135 L C 0.212 177.117 176.870 0.058 0.000 1.152 135 L CA -0.384 54.493 54.840 0.061 0.000 0.855 135 L CB 0.556 42.633 42.059 0.030 0.000 1.129 135 L HN -0.019 nan 8.230 nan 0.000 0.463 136 V N 2.821 122.784 119.914 0.082 0.000 2.583 136 V HA 0.064 4.273 4.120 0.148 0.000 0.287 136 V C 0.229 176.324 176.094 0.001 0.000 1.051 136 V CA -0.565 61.759 62.300 0.040 0.000 1.010 136 V CB 1.331 33.183 31.823 0.049 0.000 0.988 136 V HN 0.635 nan 8.190 nan 0.000 0.478 137 D N 4.200 124.582 120.400 -0.030 0.000 2.351 137 D HA 0.432 5.161 4.640 0.148 0.000 0.251 137 D C -0.147 176.101 176.300 -0.087 0.000 1.137 137 D CA 0.201 54.171 54.000 -0.051 0.000 0.879 137 D CB 1.681 42.451 40.800 -0.050 0.000 1.181 137 D HN 0.482 nan 8.370 nan 0.000 0.448 138 I N -1.028 119.479 120.570 -0.104 0.000 3.074 138 I HA 0.535 4.794 4.170 0.148 0.000 0.310 138 I C -1.343 174.671 176.117 -0.171 0.000 1.153 138 I CA -0.885 60.290 61.300 -0.209 0.000 0.993 138 I CB 2.016 39.908 38.000 -0.180 0.000 1.237 138 I HN 0.028 nan 8.210 nan 0.000 0.443 139 I N 4.156 124.546 120.570 -0.300 0.000 2.498 139 I HA 0.441 4.700 4.170 0.148 0.000 0.290 139 I C -1.219 174.828 176.117 -0.117 0.000 1.032 139 I CA -0.576 60.645 61.300 -0.132 0.000 1.073 139 I CB 1.695 39.619 38.000 -0.126 0.000 1.251 139 I HN 0.567 nan 8.210 nan 0.000 0.426 140 L N 6.362 127.639 121.223 0.089 0.000 2.287 140 L HA 0.692 5.121 4.340 0.148 0.000 0.287 140 L C -0.974 175.907 176.870 0.019 0.000 1.022 140 L CA 0.506 55.440 54.840 0.157 0.000 0.814 140 L CB 0.998 43.169 42.059 0.187 0.000 1.217 140 L HN 0.623 nan 8.230 nan 0.000 0.420 141 D N 2.608 123.062 120.400 0.090 0.000 2.639 141 D HA 0.853 5.582 4.640 0.148 0.000 0.271 141 D C -0.887 175.525 176.300 0.187 0.000 1.254 141 D CA 0.507 54.557 54.000 0.084 0.000 0.810 141 D CB 2.245 43.069 40.800 0.040 0.000 1.351 141 D HN 0.864 nan 8.370 nan 0.000 0.427 142 G N -0.956 107.936 108.800 0.153 0.000 2.328 142 G HA2 0.522 4.571 3.960 0.148 0.000 0.299 142 G HA3 0.522 4.571 3.960 0.148 0.000 0.299 142 G C 0.198 175.123 174.900 0.041 0.000 1.435 142 G CA 0.235 45.404 45.100 0.114 0.000 0.865 142 G HN 0.671 nan 8.290 nan 0.000 0.601 143 A N -0.523 122.238 122.820 -0.097 0.000 1.940 143 A HA -0.023 4.387 4.320 0.148 0.000 0.219 143 A C 1.634 179.197 177.584 -0.034 0.000 1.176 143 A CA 2.289 54.246 52.037 -0.133 0.000 0.631 143 A CB -0.578 18.258 19.000 -0.273 0.000 0.814 143 A HN 0.711 nan 8.150 nan 0.000 0.446 144 H N -1.593 117.487 119.070 0.017 0.000 2.526 144 H HA 0.242 4.887 4.556 0.148 0.000 0.274 144 H C 0.128 175.518 175.328 0.102 0.000 0.999 144 H CA -0.678 55.369 56.048 -0.001 0.000 1.157 144 H CB -0.507 29.189 29.762 -0.111 0.000 1.407 144 H HN 0.377 nan 8.280 nan 0.000 0.568 145 L N 1.876 123.270 121.223 0.286 0.000 2.410 145 L HA 0.145 4.574 4.340 0.148 0.000 0.273 145 L C 0.117 177.068 176.870 0.135 0.000 1.152 145 L CA -0.168 54.844 54.840 0.287 0.000 0.855 145 L CB 0.486 42.652 42.059 0.178 0.000 1.129 145 L HN -0.078 nan 8.230 nan 0.000 0.463 146 K N 4.107 124.563 120.400 0.093 0.000 2.143 146 K HA 0.738 5.147 4.320 0.148 0.000 0.272 146 K C 0.224 176.822 176.600 -0.003 0.000 1.001 146 K CA -0.055 56.255 56.287 0.039 0.000 0.915 146 K CB 1.046 33.562 32.500 0.027 0.000 1.047 146 K HN 0.982 nan 8.250 nan 0.000 0.458 147 G N 1.587 110.382 108.800 -0.007 0.000 2.526 147 G HA2 -0.209 3.840 3.960 0.148 0.000 0.250 147 G HA3 -0.209 3.840 3.960 0.148 0.000 0.250 147 G C -1.461 173.427 174.900 -0.020 0.000 1.289 147 G CA -0.833 44.251 45.100 -0.025 0.000 0.947 147 G HN 0.775 nan 8.290 nan 0.000 0.517 148 N N 0.958 119.641 118.700 -0.030 0.000 2.446 148 N HA 0.650 5.479 4.740 0.148 0.000 0.265 148 N C 0.355 175.846 175.510 -0.031 0.000 0.975 148 N CA 0.698 53.734 53.050 -0.024 0.000 0.928 148 N CB 1.429 39.903 38.487 -0.021 0.000 1.160 148 N HN 2.630 nan 8.380 nan 0.000 0.495 149 G N 0.374 109.159 108.800 -0.025 0.000 2.690 149 G HA2 0.297 4.346 3.960 0.148 0.000 0.686 149 G HA3 0.297 4.346 3.960 0.148 0.000 0.686 149 G C -0.659 174.217 174.900 -0.041 0.000 1.277 149 G CA -0.552 44.531 45.100 -0.029 0.000 0.799 149 G HN 0.956 nan 8.290 nan 0.000 0.613 150 A N 1.673 124.472 122.820 -0.035 0.000 2.407 150 A HA 0.702 5.111 4.320 0.148 0.000 0.248 150 A C 0.842 178.389 177.584 -0.062 0.000 1.082 150 A CA 0.389 52.401 52.037 -0.041 0.000 0.785 150 A CB 0.303 19.288 19.000 -0.025 0.000 1.020 150 A HN 0.977 nan 8.150 nan 0.000 0.489 151 M N 2.642 122.185 119.600 -0.095 0.000 2.113 151 M HA 0.274 4.843 4.480 0.148 0.000 0.352 151 M C 0.280 176.615 176.300 0.059 0.000 1.170 151 M CA 0.116 55.347 55.300 -0.114 0.000 1.053 151 M CB 1.063 33.416 32.600 -0.412 0.000 1.601 151 M HN 0.661 nan 8.290 nan 0.000 0.459 152 R N 1.486 122.040 120.500 0.090 0.000 2.490 152 R HA 0.746 5.175 4.340 0.148 0.000 0.278 152 R C 0.250 176.704 176.300 0.255 0.000 1.069 152 R CA -0.282 55.888 56.100 0.116 0.000 1.080 152 R CB 1.258 31.584 30.300 0.043 0.000 1.030 152 R HN 0.933 nan 8.270 nan 0.000 0.491 153 G N 0.997 109.864 108.800 0.112 0.000 2.634 153 G HA2 0.379 4.428 3.960 0.148 0.000 0.309 153 G HA3 0.379 4.428 3.960 0.148 0.000 0.309 153 G C -1.477 173.324 174.900 -0.166 0.000 1.299 153 G CA -0.526 44.507 45.100 -0.111 0.000 0.798 153 G HN 0.192 nan 8.290 nan 0.000 0.490 154 K N -0.478 119.763 120.400 -0.265 0.000 2.385 154 K HA 0.611 5.020 4.320 0.148 0.000 0.248 154 K C -1.395 175.137 176.600 -0.114 0.000 0.955 154 K CA -0.896 55.308 56.287 -0.138 0.000 0.816 154 K CB 2.566 35.006 32.500 -0.100 0.000 1.250 154 K HN 0.388 nan 8.250 nan 0.000 0.434 155 L N 3.206 124.425 121.223 -0.006 0.000 2.276 155 L HA 0.287 4.716 4.340 0.148 0.000 0.286 155 L C 0.462 177.367 176.870 0.059 0.000 1.061 155 L CA 0.278 55.157 54.840 0.065 0.000 0.807 155 L CB 0.368 42.522 42.059 0.158 0.000 1.177 155 L HN 0.678 nan 8.230 nan 0.000 0.429 156 L N 2.377 123.629 121.223 0.048 0.000 2.349 156 L HA 0.332 4.761 4.340 0.148 0.000 0.200 156 L C -0.341 176.545 176.870 0.027 0.000 1.064 156 L CA 0.089 54.956 54.840 0.046 0.000 0.821 156 L CB 0.056 42.155 42.059 0.067 0.000 1.027 156 L HN 0.744 nan 8.230 nan 0.000 0.476 157 D N -1.034 119.379 120.400 0.021 0.000 2.583 157 D HA 0.538 5.267 4.640 0.148 0.000 0.248 157 D C -0.933 175.379 176.300 0.020 0.000 1.209 157 D CA -0.431 53.561 54.000 -0.014 0.000 0.848 157 D CB 2.585 43.339 40.800 -0.077 0.000 1.431 157 D HN -0.019 nan 8.370 nan 0.000 0.436 158 I N 0.129 120.708 120.570 0.015 0.000 2.841 158 I HA 0.609 4.869 4.170 0.148 0.000 0.298 158 I C -1.443 174.713 176.117 0.065 0.000 1.304 158 I CA -0.255 61.104 61.300 0.098 0.000 1.019 158 I CB 1.826 39.973 38.000 0.244 0.000 1.282 158 I HN 0.792 nan 8.210 nan 0.000 0.432 159 S N 4.558 120.327 115.700 0.114 0.000 2.740 159 S HA 0.708 5.267 4.470 0.148 0.000 0.300 159 S C 0.671 175.394 174.600 0.206 0.000 1.147 159 S CA -0.078 58.188 58.200 0.110 0.000 0.871 159 S CB 1.536 64.760 63.200 0.039 0.000 1.173 159 S HN 0.844 nan 8.310 nan 0.000 0.510 160 A N 0.685 123.611 122.820 0.177 0.000 2.019 160 A HA 0.043 4.452 4.320 0.148 0.000 0.219 160 A C 2.045 179.776 177.584 0.243 0.000 1.164 160 A CA 2.086 54.230 52.037 0.179 0.000 0.644 160 A CB -1.489 17.589 19.000 0.131 0.000 0.805 160 A HN 1.261 nan 8.150 nan 0.000 0.449 161 T N -5.067 109.617 114.554 0.218 0.000 3.022 161 T HA 0.502 4.941 4.350 0.148 0.000 0.250 161 T C 0.768 175.514 174.700 0.076 0.000 1.060 161 T CA 0.811 63.029 62.100 0.197 0.000 1.013 161 T CB 0.466 69.381 68.868 0.078 0.000 0.982 161 T HN 0.991 nan 8.240 nan 0.000 0.508 162 G N 0.015 108.787 108.800 -0.046 0.000 2.490 162 G HA2 0.515 4.564 3.960 0.148 0.000 0.308 162 G HA3 0.515 4.564 3.960 0.148 0.000 0.308 162 G C -1.446 173.222 174.900 -0.386 0.000 1.286 162 G CA -0.272 44.452 45.100 -0.628 0.000 0.825 162 G HN 0.974 nan 8.290 nan 0.000 0.479 163 C N -1.468 117.564 119.300 -0.447 0.000 3.321 163 C HA 0.896 5.446 4.460 0.148 0.000 0.329 163 C C -0.832 174.067 174.990 -0.151 0.000 1.394 163 C CA -1.212 57.698 59.018 -0.179 0.000 1.291 163 C CB 1.342 29.056 27.740 -0.045 0.000 1.606 163 C HN 1.025 nan 8.230 nan 0.000 0.463 164 K N 1.050 121.417 120.400 -0.055 0.000 2.206 164 K HA 0.824 5.233 4.320 0.148 0.000 0.264 164 K C -1.337 175.250 176.600 -0.021 0.000 0.967 164 K CA -0.491 55.780 56.287 -0.027 0.000 0.844 164 K CB 0.877 33.392 32.500 0.024 0.000 1.099 164 K HN 0.776 nan 8.250 nan 0.000 0.441 165 L N 3.011 124.195 121.223 -0.065 0.000 2.319 165 L HA 0.629 5.058 4.340 0.148 0.000 0.267 165 L C -0.236 176.447 176.870 -0.312 0.000 1.011 165 L CA -1.150 53.568 54.840 -0.204 0.000 0.818 165 L CB 2.005 43.894 42.059 -0.283 0.000 1.316 165 L HN 0.575 nan 8.230 nan 0.000 0.432 166 R N 0.991 121.155 120.500 -0.561 0.000 2.575 166 R HA 0.664 5.093 4.340 0.148 0.000 0.293 166 R C -1.978 173.829 176.300 -0.821 0.000 0.983 166 R CA -0.480 55.264 56.100 -0.593 0.000 0.887 166 R CB 1.524 31.623 30.300 -0.335 0.000 1.184 166 R HN 0.387 nan 8.270 nan 0.000 0.445 167 F N 1.280 121.075 119.950 -0.258 0.000 2.556 167 F HA 0.308 4.925 4.527 0.150 0.000 0.314 167 F C 0.268 175.959 175.800 -0.182 0.000 1.106 167 F CA -0.856 57.039 58.000 -0.176 0.000 0.911 167 F CB 1.911 40.824 39.000 -0.144 0.000 1.190 167 F HN 0.432 nan 8.300 nan 0.000 0.448 168 E N 1.631 121.872 120.200 0.069 0.000 2.373 168 E HA 0.453 4.892 4.350 0.148 0.000 0.267 168 E C 0.556 177.179 176.600 0.039 0.000 1.032 168 E CA 0.602 57.013 56.400 0.019 0.000 0.889 168 E CB 0.715 30.424 29.700 0.015 0.000 0.984 168 E HN 0.928 nan 8.360 nan 0.000 0.425 169 G N 3.457 112.295 108.800 0.064 0.000 2.855 169 G HA2 -0.291 3.758 3.960 0.148 0.000 0.352 169 G HA3 -0.291 3.758 3.960 0.148 0.000 0.352 169 G C -0.373 174.537 174.900 0.017 0.000 1.415 169 G CA -0.232 44.912 45.100 0.073 0.000 0.871 169 G HN 0.670 nan 8.290 nan 0.000 0.543 170 N N -0.076 118.435 118.700 -0.315 0.000 2.422 170 N HA 0.374 5.203 4.740 0.148 0.000 0.264 170 N C 1.053 176.361 175.510 -0.337 0.000 1.063 170 N CA 0.275 52.899 53.050 -0.710 0.000 0.959 170 N CB 1.265 38.927 38.487 -1.376 0.000 1.087 170 N HN 1.432 nan 8.380 nan 0.000 0.483 171 V N 0.641 120.421 119.914 -0.223 0.000 3.159 171 V HA 0.284 4.493 4.120 0.148 0.000 0.333 171 V C 1.254 177.250 176.094 -0.163 0.000 1.424 171 V CA -0.171 62.006 62.300 -0.204 0.000 1.125 171 V CB -0.263 31.393 31.823 -0.279 0.000 1.075 171 V HN 0.489 nan 8.190 nan 0.000 0.482 172 E N 1.196 121.319 120.200 -0.128 0.000 2.070 172 E HA -0.248 4.191 4.350 0.148 0.000 0.197 172 E C 1.358 177.926 176.600 -0.054 0.000 1.004 172 E CA 1.974 58.339 56.400 -0.060 0.000 0.805 172 E CB -0.145 29.540 29.700 -0.025 0.000 0.744 172 E HN 0.647 nan 8.360 nan 0.000 0.451 173 D N 0.143 120.500 120.400 -0.073 0.000 2.309 173 D HA -0.108 4.621 4.640 0.148 0.000 0.212 173 D C 1.555 177.827 176.300 -0.046 0.000 0.968 173 D CA 0.735 54.704 54.000 -0.051 0.000 0.882 173 D CB -0.115 40.650 40.800 -0.058 0.000 0.918 173 D HN 0.165 nan 8.370 nan 0.000 0.503 174 R N -0.399 120.056 120.500 -0.075 0.000 2.300 174 R HA 0.238 4.667 4.340 0.148 0.000 0.199 174 R C 0.571 176.848 176.300 -0.039 0.000 0.920 174 R CA 0.133 56.190 56.100 -0.072 0.000 1.046 174 R CB 0.638 30.859 30.300 -0.133 0.000 0.984 174 R HN 0.121 nan 8.270 nan 0.000 0.493 175 L N -0.493 120.717 121.223 -0.022 0.000 2.256 175 L HA 0.460 4.889 4.340 0.148 0.000 0.261 175 L C -0.673 176.260 176.870 0.106 0.000 1.022 175 L CA -1.032 53.843 54.840 0.059 0.000 0.828 175 L CB 1.980 44.022 42.059 -0.029 0.000 1.374 175 L HN -0.152 nan 8.230 nan 0.000 0.436 176 Q N 0.885 120.796 119.800 0.184 0.000 2.268 176 Q HA 0.454 4.883 4.340 0.148 0.000 0.266 176 Q C -1.627 174.448 176.000 0.126 0.000 1.006 176 Q CA -0.585 55.289 55.803 0.117 0.000 0.824 176 Q CB 2.063 30.847 28.738 0.077 0.000 1.306 176 Q HN 0.506 nan 8.270 nan 0.000 0.424 177 L N 3.235 124.513 121.223 0.092 0.000 2.525 177 L HA 0.169 4.598 4.340 0.148 0.000 0.278 177 L C 1.365 178.277 176.870 0.070 0.000 1.218 177 L CA 1.573 56.466 54.840 0.089 0.000 0.878 177 L CB 0.190 42.295 42.059 0.077 0.000 1.127 177 L HN 1.142 nan 8.230 nan 0.000 0.492 178 G N 1.933 110.778 108.800 0.075 0.000 2.253 178 G HA2 -0.314 3.735 3.960 0.148 0.000 0.251 178 G HA3 -0.314 3.735 3.960 0.148 0.000 0.251 178 G C 0.268 175.182 174.900 0.024 0.000 0.998 178 G CA 0.240 45.371 45.100 0.052 0.000 0.621 178 G HN 0.593 nan 8.290 nan 0.000 0.524 179 Q N 0.686 120.492 119.800 0.010 0.000 2.392 179 Q HA 0.547 4.976 4.340 0.148 0.000 0.262 179 Q C 0.186 176.031 176.000 -0.258 0.000 1.003 179 Q CA 0.027 55.744 55.803 -0.144 0.000 0.888 179 Q CB 1.227 29.846 28.738 -0.198 0.000 1.260 179 Q HN 0.466 nan 8.270 nan 0.000 0.435 180 V N 5.005 124.717 119.914 -0.336 0.000 2.435 180 V HA 0.335 4.544 4.120 0.148 0.000 0.290 180 V C -1.106 174.694 176.094 -0.490 0.000 1.030 180 V CA -0.544 61.618 62.300 -0.230 0.000 0.881 180 V CB 0.875 32.671 31.823 -0.046 0.000 0.983 180 V HN 0.693 nan 8.190 nan 0.000 0.445 181 Y N 3.519 123.872 120.300 0.088 0.000 2.376 181 Y HA 0.335 4.973 4.550 0.147 0.000 0.326 181 Y C 1.123 177.084 175.900 0.102 0.000 0.970 181 Y CA -0.838 57.310 58.100 0.080 0.000 1.248 181 Y CB 1.349 39.869 38.460 0.101 0.000 1.117 181 Y HN 0.736 nan 8.280 nan 0.000 0.476 182 E N 2.043 122.328 120.200 0.141 0.000 2.502 182 E HA -0.002 4.437 4.350 0.148 0.000 0.194 182 E C 0.168 176.856 176.600 0.147 0.000 1.062 182 E CA 0.382 56.857 56.400 0.125 0.000 0.867 182 E CB 0.214 29.939 29.700 0.042 0.000 0.888 182 E HN 0.453 nan 8.360 nan 0.000 0.510 183 R N 0.901 121.510 120.500 0.182 0.000 2.748 183 R HA 0.226 4.655 4.340 0.148 0.000 0.395 183 R C -0.582 175.826 176.300 0.178 0.000 1.128 183 R CA -0.559 55.626 56.100 0.142 0.000 1.042 183 R CB -0.747 29.604 30.300 0.086 0.000 1.392 183 R HN 0.058 nan 8.270 nan 0.000 0.582 184 F N 1.773 121.789 119.950 0.110 0.000 2.443 184 F HA 0.231 4.845 4.527 0.145 0.000 0.353 184 F C 0.056 175.908 175.800 0.086 0.000 1.101 184 F CA 0.342 58.410 58.000 0.113 0.000 1.226 184 F CB 0.644 39.740 39.000 0.160 0.000 1.140 184 F HN -0.174 nan 8.300 nan 0.000 0.557 185 K N 4.092 124.077 120.400 -0.691 0.000 2.435 185 K HA 0.845 5.254 4.320 0.148 0.000 0.251 185 K C -1.643 174.549 176.600 -0.679 0.000 0.954 185 K CA -1.317 54.691 56.287 -0.466 0.000 0.820 185 K CB 2.161 34.519 32.500 -0.237 0.000 1.292 185 K HN 0.647 nan 8.250 nan 0.000 0.436 186 A N 0.877 123.501 122.820 -0.326 0.000 2.427 186 A HA 0.682 5.091 4.320 0.148 0.000 0.298 186 A C -0.190 177.308 177.584 -0.144 0.000 1.036 186 A CA -0.553 51.352 52.037 -0.218 0.000 0.701 186 A CB 1.452 20.418 19.000 -0.057 0.000 1.250 186 A HN 0.759 nan 8.150 nan 0.000 0.412 187 G N 0.838 109.561 108.800 -0.127 0.000 2.489 187 G HA2 0.343 4.392 3.960 0.148 0.000 0.271 187 G HA3 0.343 4.392 3.960 0.148 0.000 0.271 187 G C -0.025 174.799 174.900 -0.126 0.000 1.427 187 G CA -0.643 44.392 45.100 -0.107 0.000 1.057 187 G HN 0.756 nan 8.290 nan 0.000 0.532 188 N N 1.324 119.960 118.700 -0.107 0.000 2.407 188 N HA 0.093 4.922 4.740 0.148 0.000 0.250 188 N C -1.617 173.782 175.510 -0.185 0.000 1.236 188 N CA -0.505 52.471 53.050 -0.124 0.000 0.879 188 N CB 1.264 39.707 38.487 -0.074 0.000 1.088 188 N HN 0.224 nan 8.380 nan 0.000 0.450 189 P HA 0.189 nan 4.420 nan 0.000 0.263 189 P C 0.855 177.978 177.300 -0.294 0.000 1.448 189 P CA 0.105 63.061 63.100 -0.239 0.000 0.983 189 P CB 0.459 32.056 31.700 -0.172 0.000 1.481 190 L N -0.363 120.648 121.223 -0.354 0.000 2.084 190 L HA 0.158 4.587 4.340 0.148 0.000 0.202 190 L C 1.695 178.479 176.870 -0.144 0.000 1.074 190 L CA 1.439 56.119 54.840 -0.266 0.000 0.757 190 L CB -1.232 40.680 42.059 -0.245 0.000 0.918 190 L HN 0.154 nan 8.230 nan 0.000 0.444 191 G N 0.812 109.538 108.800 -0.124 0.000 2.198 191 G HA2 -0.252 3.797 3.960 0.148 0.000 0.257 191 G HA3 -0.252 3.797 3.960 0.148 0.000 0.257 191 G C -0.180 174.682 174.900 -0.064 0.000 1.042 191 G CA -0.246 44.803 45.100 -0.085 0.000 0.791 191 G HN 0.063 nan 8.290 nan 0.000 0.502 192 L N 0.238 121.426 121.223 -0.058 0.000 2.380 192 L HA 0.642 5.071 4.340 0.148 0.000 0.273 192 L C 0.805 177.660 176.870 -0.023 0.000 1.138 192 L CA -0.530 54.300 54.840 -0.017 0.000 0.832 192 L CB 1.556 43.648 42.059 0.054 0.000 1.124 192 L HN 0.720 nan 8.230 nan 0.000 0.454 193 V N -0.874 119.042 119.914 0.005 0.000 2.971 193 V HA 0.542 4.751 4.120 0.148 0.000 0.309 193 V C -0.573 175.547 176.094 0.043 0.000 1.130 193 V CA -1.183 61.119 62.300 0.004 0.000 0.964 193 V CB 1.981 33.798 31.823 -0.010 0.000 1.029 193 V HN 0.742 nan 8.190 nan 0.000 0.427 194 D N 1.250 121.682 120.400 0.053 0.000 2.697 194 D HA -0.146 4.583 4.640 0.148 0.000 0.235 194 D C 0.271 176.643 176.300 0.120 0.000 1.167 194 D CA 1.539 55.586 54.000 0.077 0.000 0.656 194 D CB -0.645 40.183 40.800 0.047 0.000 1.025 194 D HN 0.897 nan 8.370 nan 0.000 0.419 195 T N 0.779 115.454 114.554 0.201 0.000 2.867 195 T HA 0.460 4.899 4.350 0.148 0.000 0.282 195 T C 0.669 175.542 174.700 0.288 0.000 1.000 195 T CA -0.554 61.700 62.100 0.256 0.000 1.042 195 T CB 2.055 71.153 68.868 0.383 0.000 0.973 195 T HN 0.131 nan 8.240 nan 0.000 0.465 196 M N 4.644 124.384 119.600 0.233 0.000 2.144 196 M HA 0.564 5.133 4.480 0.148 0.000 0.356 196 M C -0.861 175.564 176.300 0.210 0.000 1.217 196 M CA -0.582 54.850 55.300 0.220 0.000 1.087 196 M CB 0.279 32.996 32.600 0.195 0.000 1.609 196 M HN 0.535 nan 8.290 nan 0.000 0.467 197 V N 1.891 121.901 119.914 0.160 0.000 2.876 197 V HA 0.676 4.885 4.120 0.148 0.000 0.312 197 V C -1.230 174.924 176.094 0.100 0.000 1.085 197 V CA -0.810 61.485 62.300 -0.008 0.000 0.945 197 V CB 1.918 33.585 31.823 -0.261 0.000 1.017 197 V HN 0.917 nan 8.190 nan 0.000 0.428 198 E N 2.665 122.869 120.200 0.007 0.000 2.176 198 E HA 0.465 4.904 4.350 0.148 0.000 0.267 198 E C -1.415 175.219 176.600 0.056 0.000 0.893 198 E CA -1.026 55.435 56.400 0.102 0.000 0.761 198 E CB 2.066 31.878 29.700 0.187 0.000 1.133 198 E HN 0.863 nan 8.360 nan 0.000 0.409 199 L N 5.429 126.746 121.223 0.157 0.000 2.477 199 L HA 0.128 4.557 4.340 0.148 0.000 0.272 199 L C 0.790 177.694 176.870 0.057 0.000 1.157 199 L CA 0.511 55.413 54.840 0.104 0.000 0.889 199 L CB 0.341 42.523 42.059 0.206 0.000 1.158 199 L HN 0.604 nan 8.230 nan 0.000 0.473 200 R N 2.651 123.152 120.500 0.001 0.000 2.221 200 R HA 0.215 4.644 4.340 0.148 0.000 0.195 200 R C -0.421 175.967 176.300 0.146 0.000 0.956 200 R CA 0.483 56.620 56.100 0.062 0.000 1.064 200 R CB -0.035 30.308 30.300 0.072 0.000 1.049 200 R HN 0.962 nan 8.270 nan 0.000 0.534 201 H N -1.477 117.626 119.070 0.055 0.000 3.068 201 H HA 0.606 5.250 4.556 0.146 0.000 0.342 201 H C -0.941 174.468 175.328 0.135 0.000 1.284 201 H CA -1.170 54.926 56.048 0.080 0.000 1.181 201 H CB 1.025 30.819 29.762 0.053 0.000 1.898 201 H HN -0.014 nan 8.280 nan 0.000 0.540 202 L N -0.072 121.309 121.223 0.262 0.000 2.710 202 L HA 0.726 5.155 4.340 0.148 0.000 0.260 202 L C -1.919 175.193 176.870 0.404 0.000 0.993 202 L CA -0.982 54.025 54.840 0.277 0.000 0.877 202 L CB 2.926 45.067 42.059 0.137 0.000 1.461 202 L HN 1.185 nan 8.230 nan 0.000 0.413 203 H N 0.068 119.278 119.070 0.233 0.000 3.068 203 H HA 0.385 5.029 4.556 0.147 0.000 0.342 203 H C -2.464 173.051 175.328 0.311 0.000 1.284 203 H CA -0.711 55.475 56.048 0.230 0.000 1.181 203 H CB 1.324 31.196 29.762 0.184 0.000 1.898 203 H HN 0.825 nan 8.280 nan 0.000 0.540 204 Y N 1.366 121.716 120.300 0.083 0.000 2.360 204 Y HA 0.413 5.051 4.550 0.148 0.000 0.337 204 Y C -0.592 175.366 175.900 0.097 0.000 1.039 204 Y CA -0.767 57.346 58.100 0.022 0.000 1.109 204 Y CB 1.670 40.145 38.460 0.025 0.000 1.201 204 Y HN 0.712 nan 8.280 nan 0.000 0.458 205 E N 5.881 125.774 120.200 -0.512 0.000 2.183 205 E HA 0.126 4.565 4.350 0.148 0.000 0.250 205 E C 0.172 176.299 176.600 -0.789 0.000 0.901 205 E CA -0.272 55.889 56.400 -0.398 0.000 0.741 205 E CB 1.050 30.747 29.700 -0.006 0.000 1.182 205 E HN 0.836 nan 8.360 nan 0.000 0.425 206 E N 2.589 122.302 120.200 -0.811 0.000 2.070 206 E HA -0.249 4.190 4.350 0.148 0.000 0.197 206 E C 1.534 178.010 176.600 -0.207 0.000 1.004 206 E CA 0.908 56.998 56.400 -0.517 0.000 0.805 206 E CB 0.011 29.625 29.700 -0.142 0.000 0.744 206 E HN 0.346 nan 8.360 nan 0.000 0.451 207 R N 1.181 121.599 120.500 -0.137 0.000 2.153 207 R HA -0.183 4.246 4.340 0.148 0.000 0.252 207 R C 2.345 178.619 176.300 -0.043 0.000 1.158 207 R CA 1.641 57.705 56.100 -0.060 0.000 0.975 207 R CB -1.135 29.142 30.300 -0.038 0.000 0.871 207 R HN 0.483 nan 8.270 nan 0.000 0.450 208 I N -2.641 117.893 120.570 -0.060 0.000 4.009 208 I HA 0.310 4.569 4.170 0.148 0.000 0.331 208 I C -0.355 175.744 176.117 -0.030 0.000 1.462 208 I CA -0.712 60.575 61.300 -0.022 0.000 1.117 208 I CB -0.107 37.905 38.000 0.020 0.000 1.091 208 I HN -0.122 nan 8.210 nan 0.000 0.410 209 N N 2.218 120.883 118.700 -0.058 0.000 2.669 209 N HA -0.180 4.649 4.740 0.148 0.000 0.266 209 N C -1.050 174.514 175.510 0.091 0.000 1.024 209 N CA 1.332 54.429 53.050 0.078 0.000 0.766 209 N CB -0.835 37.721 38.487 0.115 0.000 0.898 209 N HN 0.653 nan 8.380 nan 0.000 0.548 210 T N 0.467 115.011 114.554 -0.016 0.000 2.993 210 T HA 0.508 4.947 4.350 0.148 0.000 0.312 210 T C -0.396 174.192 174.700 -0.187 0.000 1.115 210 T CA -0.296 61.708 62.100 -0.161 0.000 1.027 210 T CB 1.527 70.153 68.868 -0.403 0.000 1.116 210 T HN 0.322 nan 8.240 nan 0.000 0.464 211 T N 0.677 115.127 114.554 -0.174 0.000 2.794 211 T HA 0.801 5.241 4.350 0.148 0.000 0.280 211 T C -0.793 173.695 174.700 -0.355 0.000 0.987 211 T CA -0.649 61.398 62.100 -0.089 0.000 0.993 211 T CB 0.305 69.228 68.868 0.092 0.000 0.939 211 T HN 0.314 nan 8.240 nan 0.000 0.449 212 F N 1.414 121.253 119.950 -0.186 0.000 2.492 212 F HA 0.781 5.396 4.527 0.147 0.000 0.327 212 F C 0.481 176.257 175.800 -0.041 0.000 1.079 212 F CA -0.840 57.079 58.000 -0.135 0.000 0.967 212 F CB 2.121 41.026 39.000 -0.159 0.000 1.169 212 F HN 0.990 nan 8.300 nan 0.000 0.472 213 A N 0.974 123.861 122.820 0.111 0.000 2.515 213 A HA 0.805 5.214 4.320 0.148 0.000 0.298 213 A C -0.805 176.619 177.584 -0.267 0.000 1.059 213 A CA -0.628 51.370 52.037 -0.064 0.000 0.698 213 A CB 1.395 20.428 19.000 0.056 0.000 1.289 213 A HN 0.960 nan 8.150 nan 0.000 0.404 214 G N 0.268 108.639 108.800 -0.714 0.000 2.417 214 G HA2 0.688 4.737 3.960 0.148 0.000 0.320 214 G HA3 0.688 4.737 3.960 0.148 0.000 0.320 214 G C -0.410 174.285 174.900 -0.341 0.000 1.204 214 G CA 0.029 44.781 45.100 -0.580 0.000 0.923 214 G HN 1.908 nan 8.290 nan 0.000 0.466 215 V N 0.058 119.799 119.914 -0.287 0.000 3.001 215 V HA 0.836 5.045 4.120 0.148 0.000 0.314 215 V C -0.458 175.378 176.094 -0.431 0.000 1.099 215 V CA -1.571 60.547 62.300 -0.303 0.000 0.989 215 V CB 2.111 33.729 31.823 -0.341 0.000 1.040 215 V HN 0.833 nan 8.190 nan 0.000 0.434 216 R N 1.751 121.999 120.500 -0.419 0.000 2.494 216 R HA 0.568 4.997 4.340 0.148 0.000 0.305 216 R C -1.468 174.454 176.300 -0.630 0.000 0.959 216 R CA -0.587 55.212 56.100 -0.502 0.000 0.864 216 R CB 1.389 31.483 30.300 -0.343 0.000 1.159 216 R HN 0.712 nan 8.270 nan 0.000 0.446 217 F N 2.130 121.886 119.950 -0.324 0.000 2.444 217 F HA 0.290 4.903 4.527 0.143 0.000 0.331 217 F C 0.488 176.070 175.800 -0.363 0.000 1.167 217 F CA 0.455 58.296 58.000 -0.265 0.000 1.262 217 F CB 0.635 39.563 39.000 -0.120 0.000 1.196 217 F HN 0.533 nan 8.300 nan 0.000 0.583 218 H N -0.141 119.061 119.070 0.219 0.000 2.974 218 H HA 0.259 4.906 4.556 0.151 0.000 0.366 218 H C -0.652 174.736 175.328 0.100 0.000 1.155 218 H CA -1.247 54.875 56.048 0.123 0.000 1.186 218 H CB 1.316 31.126 29.762 0.079 0.000 1.799 218 H HN 0.491 nan 8.280 nan 0.000 0.541 219 N N 1.934 120.763 118.700 0.215 0.000 2.705 219 N HA -0.194 4.635 4.740 0.148 0.000 0.255 219 N C -0.989 174.574 175.510 0.090 0.000 1.008 219 N CA 0.633 53.754 53.050 0.119 0.000 0.742 219 N CB -0.704 37.838 38.487 0.091 0.000 0.906 219 N HN 0.437 nan 8.380 nan 0.000 0.541 220 L N 0.563 121.830 121.223 0.075 0.000 2.326 220 L HA 0.227 4.656 4.340 0.148 0.000 0.278 220 L C 1.364 178.241 176.870 0.011 0.000 1.092 220 L CA -0.509 54.343 54.840 0.021 0.000 0.810 220 L CB 1.115 43.154 42.059 -0.033 0.000 1.153 220 L HN 0.231 nan 8.230 nan 0.000 0.439 221 S N 1.407 117.107 115.700 -0.000 0.000 2.608 221 S HA 0.186 4.745 4.470 0.148 0.000 0.261 221 S C 1.233 175.827 174.600 -0.009 0.000 1.314 221 S CA -0.223 57.977 58.200 -0.000 0.000 0.992 221 S CB 1.364 64.563 63.200 -0.002 0.000 0.935 221 S HN 0.772 nan 8.310 nan 0.000 0.564 222 G N 0.009 108.806 108.800 -0.004 0.000 2.421 222 G HA2 -0.245 3.804 3.960 0.148 0.000 0.216 222 G HA3 -0.245 3.804 3.960 0.148 0.000 0.216 222 G C 1.322 176.213 174.900 -0.014 0.000 1.171 222 G CA 0.976 46.073 45.100 -0.006 0.000 0.775 222 G HN 0.847 nan 8.290 nan 0.000 0.543 223 Q N 0.239 120.030 119.800 -0.015 0.000 2.061 223 Q HA -0.090 4.339 4.340 0.148 0.000 0.204 223 Q C 2.766 178.747 176.000 -0.030 0.000 0.984 223 Q CA 1.877 57.669 55.803 -0.019 0.000 0.846 223 Q CB -0.367 28.361 28.738 -0.016 0.000 0.902 223 Q HN 0.404 nan 8.270 nan 0.000 0.421 224 A N 0.436 123.232 122.820 -0.041 0.000 1.902 224 A HA -0.244 4.165 4.320 0.148 0.000 0.217 224 A C 1.973 179.500 177.584 -0.096 0.000 1.181 224 A CA 1.666 53.659 52.037 -0.072 0.000 0.623 224 A CB -0.574 18.378 19.000 -0.081 0.000 0.818 224 A HN 0.561 nan 8.150 nan 0.000 0.443 225 Q N -0.793 118.963 119.800 -0.073 0.000 2.046 225 Q HA -0.144 4.285 4.340 0.148 0.000 0.200 225 Q C 2.374 178.358 176.000 -0.027 0.000 0.975 225 Q CA 1.459 57.225 55.803 -0.062 0.000 0.836 225 Q CB -0.192 28.530 28.738 -0.027 0.000 0.896 225 Q HN 0.610 nan 8.270 nan 0.000 0.428 226 R N 0.598 121.088 120.500 -0.016 0.000 2.120 226 R HA -0.137 4.292 4.340 0.148 0.000 0.234 226 R C 2.189 178.495 176.300 0.010 0.000 1.123 226 R CA 1.180 57.278 56.100 -0.003 0.000 0.975 226 R CB -0.102 30.193 30.300 -0.009 0.000 0.866 226 R HN 0.092 nan 8.270 nan 0.000 0.446 227 K N 0.838 121.235 120.400 -0.005 0.000 2.062 227 K HA -0.047 4.363 4.320 0.148 0.000 0.205 227 K C 1.938 178.564 176.600 0.042 0.000 1.051 227 K CA 0.981 57.270 56.287 0.004 0.000 0.941 227 K CB 0.064 32.545 32.500 -0.032 0.000 0.719 227 K HN 0.050 nan 8.250 nan 0.000 0.440 228 I N 0.924 121.501 120.570 0.011 0.000 2.202 228 I HA -0.243 4.016 4.170 0.148 0.000 0.242 228 I C 1.978 178.193 176.117 0.162 0.000 1.091 228 I CA 1.392 62.732 61.300 0.067 0.000 1.368 228 I CB -0.116 37.832 38.000 -0.087 0.000 1.058 228 I HN 0.247 nan 8.210 nan 0.000 0.410 229 E N 0.387 120.650 120.200 0.105 0.000 2.110 229 E HA -0.204 4.235 4.350 0.148 0.000 0.193 229 E C 2.238 178.938 176.600 0.165 0.000 0.988 229 E CA 1.647 58.124 56.400 0.128 0.000 0.804 229 E CB -0.069 29.678 29.700 0.079 0.000 0.745 229 E HN 0.518 nan 8.360 nan 0.000 0.458 230 S N 0.215 116.003 115.700 0.148 0.000 2.428 230 S HA -0.136 4.423 4.470 0.148 0.000 0.230 230 S C 1.839 176.616 174.600 0.294 0.000 1.014 230 S CA 0.381 58.683 58.200 0.170 0.000 0.957 230 S CB -0.281 62.978 63.200 0.100 0.000 0.784 230 S HN 0.263 nan 8.310 nan 0.000 0.499 231 F N 2.787 122.801 119.950 0.106 0.000 2.128 231 F HA 0.095 4.705 4.527 0.138 0.000 0.295 231 F C 2.252 178.129 175.800 0.128 0.000 1.100 231 F CA 0.651 58.713 58.000 0.104 0.000 1.260 231 F CB -0.830 38.217 39.000 0.077 0.000 1.009 231 F HN 0.063 nan 8.300 nan 0.000 0.476 232 V N -0.061 119.934 119.914 0.134 0.000 2.282 232 V HA -0.361 3.849 4.120 0.148 0.000 0.249 232 V C 2.215 178.352 176.094 0.071 0.000 1.057 232 V CA 2.395 64.719 62.300 0.040 0.000 1.032 232 V CB -1.207 30.708 31.823 0.153 0.000 0.645 232 V HN 0.557 nan 8.190 nan 0.000 0.447 233 Y N 0.732 121.051 120.300 0.032 0.000 2.181 233 Y HA -0.304 4.278 4.550 0.053 0.000 0.288 233 Y C 2.655 178.553 175.900 -0.004 0.000 1.146 233 Y CA 2.205 60.317 58.100 0.020 0.000 1.164 233 Y CB -0.172 38.308 38.460 0.033 0.000 0.982 233 Y HN 0.277 nan 8.280 nan 0.000 0.515 234 Q N 0.029 119.909 119.800 0.134 0.000 2.119 234 Q HA -0.137 4.292 4.340 0.148 0.000 0.201 234 Q C 2.267 178.199 176.000 -0.114 0.000 0.972 234 Q CA 1.683 57.503 55.803 0.028 0.000 0.847 234 Q CB -0.183 28.656 28.738 0.169 0.000 0.903 234 Q HN 0.530 nan 8.270 nan 0.000 0.433 235 L N 0.751 121.849 121.223 -0.208 0.000 2.079 235 L HA -0.254 4.175 4.340 0.148 0.000 0.210 235 L C 2.233 179.014 176.870 -0.148 0.000 1.081 235 L CA 1.427 56.119 54.840 -0.247 0.000 0.752 235 L CB -0.445 41.383 42.059 -0.385 0.000 0.896 235 L HN 0.409 nan 8.230 nan 0.000 0.433 236 Q N -1.527 118.183 119.800 -0.151 0.000 2.392 236 Q HA 0.014 4.443 4.340 0.148 0.000 0.203 236 Q C 1.846 177.722 176.000 -0.206 0.000 0.917 236 Q CA -0.195 55.525 55.803 -0.139 0.000 0.939 236 Q CB 0.028 28.688 28.738 -0.129 0.000 1.063 236 Q HN 0.304 nan 8.270 nan 0.000 0.516 237 R N 1.557 121.902 120.500 -0.259 0.000 2.092 237 R HA 0.036 4.465 4.340 0.148 0.000 0.231 237 R C 0.470 176.693 176.300 -0.128 0.000 1.119 237 R CA 0.959 56.913 56.100 -0.243 0.000 0.970 237 R CB 0.014 30.186 30.300 -0.213 0.000 0.864 237 R HN 0.521 nan 8.270 nan 0.000 0.440 238 E N 0.000 120.142 120.200 -0.096 0.000 2.725 238 E HA 0.000 4.439 4.350 0.148 0.000 0.291 238 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 238 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 238 E HN 0.000 nan 8.360 nan 0.000 0.440