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 1cfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYTSLGERVT ITcKASQDIN SFLTWFLQKP GKSPKTLIYR DATA SEQUENCE ANRLMIGVPS RFSGSGSGQT YSLTISSLEY EDMGIYYcLQ YDDFPLTFGA DATA SEQUENCE GTKLDLKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKEINVKWKI DATA SEQUENCE DGSERQNGVL DSWTEQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.821 40.800 0.034 0.000 0.688 2 I N 1.617 122.196 120.570 0.015 0.000 2.588 2 I HA 0.094 4.264 4.170 -0.000 0.000 0.283 2 I C 0.490 176.615 176.117 0.013 0.000 1.119 2 I CA 0.186 61.490 61.300 0.007 0.000 1.419 2 I CB 0.529 38.522 38.000 -0.011 0.000 1.394 2 I HN 0.129 nan 8.210 nan 0.000 0.562 3 K N 8.038 128.449 120.400 0.019 0.000 2.206 3 K HA 0.507 4.827 4.320 -0.000 0.000 0.264 3 K C -1.186 175.431 176.600 0.028 0.000 0.967 3 K CA -0.382 55.922 56.287 0.029 0.000 0.844 3 K CB 0.979 33.498 32.500 0.033 0.000 1.099 3 K HN 0.328 nan 8.250 nan 0.000 0.441 4 M N 3.475 123.096 119.600 0.035 0.000 2.205 4 M HA 0.281 4.761 4.480 -0.000 0.000 0.344 4 M C -0.760 175.573 176.300 0.055 0.000 1.085 4 M CA -0.385 54.935 55.300 0.033 0.000 1.001 4 M CB 1.153 33.760 32.600 0.012 0.000 1.626 4 M HN 0.616 nan 8.290 nan 0.000 0.442 5 T N 2.817 117.405 114.554 0.058 0.000 2.947 5 T HA 0.340 4.690 4.350 -0.000 0.000 0.337 5 T C 0.014 174.762 174.700 0.081 0.000 1.139 5 T CA -0.467 61.671 62.100 0.064 0.000 0.992 5 T CB 0.740 69.641 68.868 0.055 0.000 1.043 5 T HN 0.555 nan 8.240 nan 0.000 0.498 6 Q N 2.514 122.367 119.800 0.089 0.000 2.288 6 Q HA 0.529 4.869 4.340 -0.000 0.000 0.254 6 Q C -0.230 175.825 176.000 0.091 0.000 0.932 6 Q CA -0.314 55.559 55.803 0.116 0.000 0.902 6 Q CB 0.671 29.483 28.738 0.123 0.000 1.203 6 Q HN 0.727 nan 8.270 nan 0.000 0.415 7 S N 4.032 119.791 115.700 0.098 0.000 2.570 7 S HA 0.697 5.167 4.470 -0.000 0.000 0.270 7 S C -2.817 171.805 174.600 0.036 0.000 1.149 7 S CA -1.273 56.960 58.200 0.054 0.000 0.837 7 S CB 1.897 65.125 63.200 0.048 0.000 1.124 7 S HN 0.519 nan 8.310 nan 0.000 0.465 8 P HA 0.286 nan 4.420 nan 0.000 0.307 8 P C 0.577 177.868 177.300 -0.015 0.000 1.306 8 P CA -0.063 63.034 63.100 -0.005 0.000 0.742 8 P CB 0.524 32.209 31.700 -0.025 0.000 1.349 9 S N -2.566 113.119 115.700 -0.024 0.000 2.506 9 S HA 0.168 4.638 4.470 -0.000 0.000 0.219 9 S C 0.511 175.068 174.600 -0.071 0.000 1.031 9 S CA 0.394 58.575 58.200 -0.032 0.000 0.911 9 S CB -0.510 62.684 63.200 -0.009 0.000 0.812 9 S HN 0.698 nan 8.310 nan 0.000 0.497 10 S N 1.437 117.071 115.700 -0.110 0.000 2.543 10 S HA 0.699 5.169 4.470 -0.000 0.000 0.271 10 S C -0.864 173.479 174.600 -0.428 0.000 1.148 10 S CA -1.019 57.050 58.200 -0.217 0.000 0.914 10 S CB 1.338 64.439 63.200 -0.165 0.000 1.096 10 S HN 0.593 nan 8.310 nan 0.000 0.471 11 M N 1.602 120.894 119.600 -0.513 0.000 2.457 11 M HA 0.646 5.126 4.480 -0.000 0.000 0.300 11 M C -2.059 173.823 176.300 -0.696 0.000 1.141 11 M CA -0.904 54.025 55.300 -0.619 0.000 0.901 11 M CB 1.492 33.933 32.600 -0.264 0.000 1.687 11 M HN 0.585 nan 8.290 nan 0.000 0.449 12 Y N 1.023 121.361 120.300 0.064 0.000 2.434 12 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 12 Y C 0.482 176.422 175.900 0.067 0.000 0.965 12 Y CA -0.673 57.490 58.100 0.106 0.000 1.205 12 Y CB 0.561 39.116 38.460 0.158 0.000 1.121 12 Y HN 0.813 nan 8.280 nan 0.000 0.507 13 T N -1.316 113.300 114.554 0.104 0.000 2.888 13 T HA 0.762 5.112 4.350 -0.000 0.000 0.288 13 T C -0.305 174.427 174.700 0.053 0.000 1.063 13 T CA -0.989 61.142 62.100 0.051 0.000 1.010 13 T CB 1.867 70.729 68.868 -0.009 0.000 1.214 13 T HN 0.352 nan 8.240 nan 0.000 0.533 14 S N 0.157 115.874 115.700 0.028 0.000 2.568 14 S HA 0.602 5.072 4.470 -0.000 0.000 0.302 14 S C -0.130 174.479 174.600 0.014 0.000 1.082 14 S CA -0.859 57.355 58.200 0.023 0.000 1.009 14 S CB 0.674 63.883 63.200 0.015 0.000 1.069 14 S HN 0.640 nan 8.310 nan 0.000 0.500 15 L N 2.153 123.391 121.223 0.025 0.000 2.490 15 L HA 0.313 4.653 4.340 -0.000 0.000 0.274 15 L C 1.541 178.413 176.870 0.004 0.000 1.201 15 L CA 0.699 55.555 54.840 0.026 0.000 0.869 15 L CB -0.073 42.015 42.059 0.047 0.000 1.123 15 L HN 1.089 nan 8.230 nan 0.000 0.484 16 G N 1.627 110.422 108.800 -0.009 0.000 2.195 16 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 16 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 16 G C 0.309 175.188 174.900 -0.036 0.000 0.984 16 G CA -0.115 44.971 45.100 -0.023 0.000 0.633 16 G HN 0.612 nan 8.290 nan 0.000 0.525 17 E N 0.312 120.490 120.200 -0.035 0.000 2.371 17 E HA 0.384 4.734 4.350 -0.000 0.000 0.257 17 E C 0.532 177.091 176.600 -0.070 0.000 1.134 17 E CA -0.688 55.687 56.400 -0.043 0.000 0.919 17 E CB 0.462 30.143 29.700 -0.031 0.000 1.025 17 E HN 0.341 nan 8.360 nan 0.000 0.438 18 R N 2.265 122.721 120.500 -0.073 0.000 2.255 18 R HA 0.292 4.632 4.340 -0.000 0.000 0.326 18 R C -1.396 174.841 176.300 -0.105 0.000 0.986 18 R CA -0.408 55.635 56.100 -0.096 0.000 0.847 18 R CB 0.661 30.912 30.300 -0.083 0.000 1.111 18 R HN 0.190 nan 8.270 nan 0.000 0.452 19 V N 3.491 123.320 119.914 -0.142 0.000 2.547 19 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 19 V C -0.148 175.835 176.094 -0.185 0.000 1.040 19 V CA -0.566 61.638 62.300 -0.161 0.000 0.913 19 V CB 2.071 33.775 31.823 -0.200 0.000 0.992 19 V HN 0.820 nan 8.190 nan 0.000 0.449 20 T N 5.414 119.868 114.554 -0.167 0.000 2.890 20 T HA 0.629 4.979 4.350 -0.000 0.000 0.295 20 T C -0.541 174.055 174.700 -0.174 0.000 0.993 20 T CA -0.125 61.871 62.100 -0.173 0.000 0.979 20 T CB 0.858 69.656 68.868 -0.117 0.000 0.967 20 T HN 0.379 nan 8.240 nan 0.000 0.441 21 I N 2.561 122.983 120.570 -0.247 0.000 2.412 21 I HA 0.499 4.669 4.170 -0.000 0.000 0.296 21 I C 0.315 176.387 176.117 -0.074 0.000 0.987 21 I CA -0.553 60.631 61.300 -0.193 0.000 1.180 21 I CB 2.023 39.828 38.000 -0.324 0.000 1.340 21 I HN 0.474 nan 8.210 nan 0.000 0.455 22 T N 3.841 118.468 114.554 0.121 0.000 2.908 22 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 22 T C -1.072 173.860 174.700 0.387 0.000 1.034 22 T CA -0.396 61.863 62.100 0.265 0.000 1.010 22 T CB 1.548 70.495 68.868 0.130 0.000 1.068 22 T HN 0.512 nan 8.240 nan 0.000 0.481 23 c N 2.421 121.262 118.600 0.403 0.000 2.397 23 c HA 0.605 5.175 4.570 -0.000 0.000 0.325 23 c C -0.090 174.123 174.090 0.206 0.000 1.201 23 c CA -0.994 55.477 56.329 0.237 0.000 1.377 23 c CB 0.794 43.329 42.510 0.042 0.000 2.038 23 c HN 0.834 nan 8.230 nan 0.000 0.457 24 K N 1.982 122.462 120.400 0.133 0.000 2.182 24 K HA 0.761 5.081 4.320 -0.000 0.000 0.262 24 K C -0.279 176.377 176.600 0.094 0.000 0.957 24 K CA 0.055 56.407 56.287 0.107 0.000 0.842 24 K CB 1.527 34.067 32.500 0.066 0.000 1.099 24 K HN 0.804 nan 8.250 nan 0.000 0.438 25 A N 1.164 124.048 122.820 0.106 0.000 2.312 25 A HA 0.275 4.595 4.320 -0.000 0.000 0.328 25 A C 0.933 178.545 177.584 0.047 0.000 1.158 25 A CA -0.405 51.672 52.037 0.068 0.000 0.821 25 A CB 0.902 19.944 19.000 0.070 0.000 1.170 25 A HN 0.845 nan 8.150 nan 0.000 0.490 26 S N 0.793 116.511 115.700 0.032 0.000 2.447 26 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 26 S C 0.741 175.353 174.600 0.021 0.000 1.006 26 S CA 1.235 59.450 58.200 0.025 0.000 0.957 26 S CB -0.419 62.794 63.200 0.022 0.000 0.773 26 S HN 0.910 nan 8.310 nan 0.000 0.507 27 Q N -0.219 119.594 119.800 0.021 0.000 2.991 27 Q HA 0.446 4.786 4.340 -0.000 0.000 0.322 27 Q C -1.703 174.315 176.000 0.030 0.000 0.978 27 Q CA -1.003 54.811 55.803 0.018 0.000 0.787 27 Q CB 0.312 29.057 28.738 0.011 0.000 1.492 27 Q HN 0.059 nan 8.270 nan 0.000 0.498 28 D N 1.085 121.500 120.400 0.025 0.000 2.348 28 D HA 0.204 4.844 4.640 -0.000 0.000 0.253 28 D C 0.327 176.649 176.300 0.037 0.000 1.161 28 D CA -0.174 53.848 54.000 0.037 0.000 0.876 28 D CB 0.663 41.473 40.800 0.017 0.000 1.160 28 D HN 0.569 nan 8.370 nan 0.000 0.459 29 I N -0.093 120.514 120.570 0.061 0.000 3.927 29 I HA 0.247 4.417 4.170 -0.000 0.000 0.332 29 I C 0.183 176.269 176.117 -0.052 0.000 1.485 29 I CA -0.607 60.689 61.300 -0.006 0.000 1.131 29 I CB -0.206 37.741 38.000 -0.089 0.000 1.092 29 I HN 0.144 nan 8.210 nan 0.000 0.410 30 N N 1.532 120.205 118.700 -0.045 0.000 2.721 30 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 30 N C 0.476 175.697 175.510 -0.481 0.000 1.072 30 N CA 1.152 54.081 53.050 -0.201 0.000 0.710 30 N CB -1.337 37.037 38.487 -0.189 0.000 0.993 30 N HN 0.674 nan 8.380 nan 0.000 0.547 31 S N -2.743 112.803 115.700 -0.257 0.000 3.270 31 S HA -0.257 4.213 4.470 -0.000 0.000 0.293 31 S C 0.093 174.370 174.600 -0.538 0.000 1.278 31 S CA 0.987 59.002 58.200 -0.307 0.000 1.038 31 S CB -1.461 61.604 63.200 -0.226 0.000 1.218 31 S HN 0.433 nan 8.310 nan 0.000 0.659 32 F N 1.709 121.385 119.950 -0.456 0.000 2.567 32 F HA 0.617 5.144 4.527 -0.000 0.000 0.352 32 F C 0.285 175.398 175.800 -1.145 0.000 1.229 32 F CA -0.468 56.969 58.000 -0.938 0.000 1.228 32 F CB 0.159 38.556 39.000 -1.006 0.000 1.568 32 F HN 0.264 nan 8.300 nan 0.000 0.634 33 L N 1.913 122.832 121.223 -0.507 0.000 2.455 33 L HA 0.671 5.011 4.340 -0.000 0.000 0.264 33 L C -0.258 176.635 176.870 0.039 0.000 0.968 33 L CA -0.383 54.259 54.840 -0.330 0.000 0.827 33 L CB 2.280 43.917 42.059 -0.703 0.000 1.317 33 L HN 0.370 nan 8.230 nan 0.000 0.407 34 T N -0.236 114.384 114.554 0.110 0.000 2.942 34 T HA 0.649 4.999 4.350 -0.000 0.000 0.289 34 T C -1.390 173.353 174.700 0.072 0.000 1.044 34 T CA -0.400 61.830 62.100 0.216 0.000 1.023 34 T CB 1.285 70.333 68.868 0.300 0.000 1.123 34 T HN 0.548 nan 8.240 nan 0.000 0.512 35 W N 2.370 123.834 121.300 0.273 0.000 2.781 35 W HA 0.654 5.314 4.660 -0.000 0.000 0.333 35 W C -1.101 175.590 176.519 0.287 0.000 1.047 35 W CA -1.004 56.476 57.345 0.224 0.000 1.236 35 W CB 1.853 31.412 29.460 0.165 0.000 1.394 35 W HN 0.822 nan 8.180 nan 0.000 0.466 36 F N 2.054 122.239 119.950 0.391 0.000 2.626 36 F HA 0.869 5.396 4.527 -0.000 0.000 0.311 36 F C -1.917 173.958 175.800 0.125 0.000 1.088 36 F CA -1.809 56.312 58.000 0.201 0.000 0.949 36 F CB 1.090 40.188 39.000 0.163 0.000 1.322 36 F HN 0.139 nan 8.300 nan 0.000 0.461 37 L N 2.124 123.418 121.223 0.117 0.000 2.386 37 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 37 L C -1.346 175.523 176.870 -0.002 0.000 0.993 37 L CA -0.342 54.335 54.840 -0.271 0.000 0.819 37 L CB 2.178 43.903 42.059 -0.556 0.000 1.294 37 L HN 0.915 nan 8.230 nan 0.000 0.414 38 Q N 3.480 123.272 119.800 -0.013 0.000 2.310 38 Q HA 0.473 4.813 4.340 -0.000 0.000 0.270 38 Q C -1.243 174.757 176.000 0.001 0.000 1.025 38 Q CA -0.754 55.101 55.803 0.086 0.000 0.772 38 Q CB 1.607 30.495 28.738 0.249 0.000 1.253 38 Q HN 0.706 nan 8.270 nan 0.000 0.450 39 K N 3.572 123.969 120.400 -0.005 0.000 2.087 39 K HA 0.435 4.755 4.320 -0.000 0.000 0.255 39 K C -2.491 174.120 176.600 0.018 0.000 0.988 39 K CA -1.889 54.392 56.287 -0.010 0.000 0.915 39 K CB 0.899 33.390 32.500 -0.015 0.000 1.043 39 K HN 0.405 nan 8.250 nan 0.000 0.457 40 P HA 0.013 nan 4.420 nan 0.000 0.263 40 P C -0.357 176.963 177.300 0.034 0.000 1.195 40 P CA 0.503 63.625 63.100 0.036 0.000 0.762 40 P CB 0.446 32.172 31.700 0.044 0.000 0.799 41 G N 1.891 110.712 108.800 0.035 0.000 2.374 41 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.289 41 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.289 41 G C -0.291 174.622 174.900 0.022 0.000 1.004 41 G CA 0.140 45.257 45.100 0.028 0.000 1.292 41 G HN 0.643 nan 8.290 nan 0.000 0.502 42 K N -0.608 119.804 120.400 0.021 0.000 2.598 42 K HA 0.524 4.844 4.320 -0.000 0.000 0.271 42 K C 0.204 176.812 176.600 0.014 0.000 0.947 42 K CA -0.139 56.157 56.287 0.015 0.000 0.854 42 K CB 1.127 33.638 32.500 0.017 0.000 1.401 42 K HN 0.617 nan 8.250 nan 0.000 0.415 43 S N 1.767 117.467 115.700 0.001 0.000 2.592 43 S HA 0.477 4.947 4.470 -0.000 0.000 0.271 43 S C -2.355 172.245 174.600 0.000 0.000 1.326 43 S CA -1.093 57.099 58.200 -0.014 0.000 1.024 43 S CB 0.402 63.582 63.200 -0.033 0.000 0.921 43 S HN 0.298 nan 8.310 nan 0.000 0.527 44 P HA 0.144 nan 4.420 nan 0.000 0.266 44 P C -0.673 176.633 177.300 0.010 0.000 1.195 44 P CA -0.101 63.023 63.100 0.039 0.000 0.768 44 P CB 0.322 31.916 31.700 -0.178 0.000 0.838 45 K N 2.526 122.977 120.400 0.084 0.000 2.425 45 K HA 0.257 4.577 4.320 -0.000 0.000 0.259 45 K C -0.728 175.935 176.600 0.104 0.000 0.978 45 K CA -0.291 56.023 56.287 0.045 0.000 0.883 45 K CB 0.786 33.294 32.500 0.013 0.000 1.110 45 K HN 0.363 nan 8.250 nan 0.000 0.436 46 T N 5.117 119.726 114.554 0.091 0.000 2.901 46 T HA 0.143 4.493 4.350 -0.000 0.000 0.301 46 T C 1.633 176.414 174.700 0.134 0.000 1.012 46 T CA -0.119 62.087 62.100 0.176 0.000 1.135 46 T CB 0.770 69.719 68.868 0.135 0.000 0.936 46 T HN 0.505 nan 8.240 nan 0.000 0.539 47 L N 2.149 123.466 121.223 0.158 0.000 2.269 47 L HA 0.448 4.788 4.340 -0.000 0.000 0.200 47 L C 0.514 177.471 176.870 0.146 0.000 1.069 47 L CA 0.602 55.466 54.840 0.040 0.000 0.804 47 L CB 0.104 42.089 42.059 -0.124 0.000 0.987 47 L HN 0.507 nan 8.230 nan 0.000 0.468 48 I N -1.177 119.545 120.570 0.254 0.000 2.769 48 I HA 0.292 4.462 4.170 -0.000 0.000 0.298 48 I C -1.339 174.977 176.117 0.332 0.000 1.128 48 I CA -0.893 60.556 61.300 0.248 0.000 1.031 48 I CB 2.594 40.756 38.000 0.270 0.000 1.235 48 I HN -0.052 nan 8.210 nan 0.000 0.423 49 Y N 2.345 122.763 120.300 0.198 0.000 2.609 49 Y HA 0.698 5.248 4.550 -0.000 0.000 0.342 49 Y C 0.225 176.252 175.900 0.211 0.000 1.058 49 Y CA -2.015 56.207 58.100 0.204 0.000 1.055 49 Y CB 0.839 39.385 38.460 0.143 0.000 1.292 49 Y HN 0.609 nan 8.280 nan 0.000 0.476 50 R N 1.853 122.635 120.500 0.470 0.000 3.251 50 R HA -0.212 4.128 4.340 -0.000 0.000 0.249 50 R C 0.709 177.038 176.300 0.049 0.000 0.949 50 R CA 1.478 57.732 56.100 0.255 0.000 0.645 50 R CB -1.615 28.866 30.300 0.302 0.000 1.065 50 R HN 2.244 nan 8.270 nan 0.000 0.452 51 A N -0.359 122.493 122.820 0.053 0.000 2.066 51 A HA -0.454 3.866 4.320 -0.000 0.000 0.231 51 A C 0.994 178.683 177.584 0.174 0.000 0.465 51 A CA 2.227 54.326 52.037 0.103 0.000 1.110 51 A CB -1.923 17.151 19.000 0.123 0.000 1.434 51 A HN 1.401 nan 8.150 nan 0.000 0.706 52 N N -2.231 116.507 118.700 0.062 0.000 2.301 52 N HA 0.423 5.163 4.740 -0.000 0.000 0.247 52 N C -0.299 175.171 175.510 -0.067 0.000 1.347 52 N CA -0.067 53.006 53.050 0.038 0.000 0.844 52 N CB 0.325 38.840 38.487 0.046 0.000 1.332 52 N HN 0.404 nan 8.380 nan 0.000 0.494 53 R N 1.004 121.363 120.500 -0.236 0.000 2.216 53 R HA 0.319 4.659 4.340 -0.000 0.000 0.332 53 R C -0.013 176.125 176.300 -0.270 0.000 1.056 53 R CA -0.537 55.327 56.100 -0.392 0.000 0.901 53 R CB 0.275 29.957 30.300 -1.031 0.000 1.039 53 R HN 0.240 nan 8.270 nan 0.000 0.456 54 L N 2.957 124.138 121.223 -0.069 0.000 2.482 54 L HA 0.142 4.482 4.340 -0.000 0.000 0.273 54 L C 0.498 177.430 176.870 0.104 0.000 1.228 54 L CA 0.082 54.949 54.840 0.044 0.000 0.827 54 L CB 0.484 42.591 42.059 0.080 0.000 1.099 54 L HN 0.575 nan 8.230 nan 0.000 0.494 55 M N 2.862 122.560 119.600 0.163 0.000 2.367 55 M HA 0.344 4.824 4.480 -0.000 0.000 0.339 55 M C -0.141 176.247 176.300 0.146 0.000 1.177 55 M CA -0.139 55.294 55.300 0.222 0.000 1.068 55 M CB 1.100 33.825 32.600 0.209 0.000 1.602 55 M HN 0.413 nan 8.290 nan 0.000 0.457 56 I N 4.720 125.368 120.570 0.130 0.000 2.752 56 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 56 I C 0.932 177.096 176.117 0.078 0.000 1.197 56 I CA 1.896 63.252 61.300 0.092 0.000 1.432 56 I CB 0.012 38.055 38.000 0.072 0.000 1.359 56 I HN 1.025 nan 8.210 nan 0.000 0.571 57 G N 4.974 113.820 108.800 0.076 0.000 2.195 57 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 57 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 57 G C -0.010 174.944 174.900 0.089 0.000 0.984 57 G CA 0.065 45.208 45.100 0.072 0.000 0.633 57 G HN 0.628 nan 8.290 nan 0.000 0.525 58 V N 2.488 122.466 119.914 0.106 0.000 2.465 58 V HA 0.473 4.593 4.120 -0.000 0.000 0.279 58 V C -1.187 175.032 176.094 0.209 0.000 1.045 58 V CA -1.473 60.913 62.300 0.143 0.000 0.938 58 V CB 1.277 33.163 31.823 0.106 0.000 0.986 58 V HN 0.137 nan 8.190 nan 0.000 0.467 59 P HA 0.014 nan 4.420 nan 0.000 0.267 59 P C 0.606 178.028 177.300 0.203 0.000 1.195 59 P CA 0.163 63.391 63.100 0.213 0.000 0.773 59 P CB 0.323 32.149 31.700 0.209 0.000 0.837 60 S N 0.560 116.315 115.700 0.092 0.000 2.650 60 S HA 0.063 4.533 4.470 -0.000 0.000 0.219 60 S C 1.591 176.186 174.600 -0.009 0.000 0.960 60 S CA -0.164 58.072 58.200 0.060 0.000 0.925 60 S CB -0.439 62.782 63.200 0.034 0.000 0.775 60 S HN 0.305 nan 8.310 nan 0.000 0.525 61 R N 0.600 121.039 120.500 -0.102 0.000 2.115 61 R HA -0.043 4.297 4.340 -0.000 0.000 0.239 61 R C -0.137 176.037 176.300 -0.211 0.000 1.133 61 R CA 1.356 57.300 56.100 -0.259 0.000 0.935 61 R CB -0.392 29.592 30.300 -0.528 0.000 0.853 61 R HN 0.433 nan 8.270 nan 0.000 0.433 62 F N -0.028 119.914 119.950 -0.013 0.000 2.553 62 F HA 0.036 4.563 4.527 -0.000 0.000 0.356 62 F C 0.661 176.440 175.800 -0.034 0.000 1.142 62 F CA 0.564 58.547 58.000 -0.029 0.000 1.322 62 F CB 0.814 39.823 39.000 0.015 0.000 1.126 62 F HN -0.022 nan 8.300 nan 0.000 0.599 63 S N 1.427 117.192 115.700 0.108 0.000 2.584 63 S HA 0.659 5.129 4.470 -0.000 0.000 0.280 63 S C -0.720 173.884 174.600 0.006 0.000 1.162 63 S CA -0.488 57.739 58.200 0.044 0.000 0.951 63 S CB 0.843 64.042 63.200 -0.001 0.000 1.108 63 S HN 1.045 nan 8.310 nan 0.000 0.464 64 G N 1.631 110.461 108.800 0.049 0.000 2.434 64 G HA2 0.789 4.749 3.960 -0.000 0.000 0.330 64 G HA3 0.789 4.749 3.960 -0.000 0.000 0.330 64 G C -0.409 174.562 174.900 0.119 0.000 1.155 64 G CA -0.211 44.949 45.100 0.100 0.000 0.917 64 G HN 1.756 nan 8.290 nan 0.000 0.493 65 S N -1.012 114.799 115.700 0.186 0.000 2.587 65 S HA 0.898 5.368 4.470 -0.000 0.000 0.269 65 S C -0.244 174.463 174.600 0.178 0.000 1.154 65 S CA 0.391 58.673 58.200 0.137 0.000 0.824 65 S CB 1.497 64.728 63.200 0.051 0.000 1.118 65 S HN 2.678 nan 8.310 nan 0.000 0.462 66 G N 0.343 109.175 108.800 0.055 0.000 2.354 66 G HA2 0.496 4.456 3.960 -0.000 0.000 0.582 66 G HA3 0.496 4.456 3.960 -0.000 0.000 0.582 66 G C -0.645 174.152 174.900 -0.173 0.000 1.316 66 G CA 0.260 45.256 45.100 -0.173 0.000 0.995 66 G HN 2.501 nan 8.290 nan 0.000 0.573 67 S N -1.636 113.790 115.700 -0.457 0.000 2.595 67 S HA 0.924 5.394 4.470 -0.000 0.000 0.270 67 S C 0.963 175.364 174.600 -0.331 0.000 1.145 67 S CA 0.695 58.766 58.200 -0.214 0.000 0.825 67 S CB 1.209 64.350 63.200 -0.099 0.000 1.107 67 S HN 3.085 nan 8.310 nan 0.000 0.461 68 G N 1.663 110.411 108.800 -0.086 0.000 2.687 68 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.303 68 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.303 68 G C 0.440 175.337 174.900 -0.005 0.000 1.209 68 G CA 0.865 45.929 45.100 -0.060 0.000 0.968 68 G HN 0.936 nan 8.290 nan 0.000 0.549 69 Q N -0.308 119.426 119.800 -0.110 0.000 2.322 69 Q HA 0.246 4.586 4.340 -0.000 0.000 0.250 69 Q C 0.050 176.004 176.000 -0.076 0.000 0.853 69 Q CA 0.817 56.620 55.803 -0.000 0.000 0.951 69 Q CB 1.233 29.971 28.738 -0.000 0.000 1.114 69 Q HN 0.471 nan 8.270 nan 0.000 0.523 70 T N 1.171 115.533 114.554 -0.320 0.000 2.772 70 T HA 0.456 4.806 4.350 -0.000 0.000 0.288 70 T C -1.088 173.355 174.700 -0.429 0.000 0.994 70 T CA -0.290 61.676 62.100 -0.222 0.000 0.951 70 T CB 0.356 69.154 68.868 -0.116 0.000 0.933 70 T HN -0.022 nan 8.240 nan 0.000 0.447 71 Y N 0.785 121.154 120.300 0.116 0.000 2.528 71 Y HA 0.690 5.240 4.550 -0.000 0.000 0.335 71 Y C 0.732 176.834 175.900 0.337 0.000 1.093 71 Y CA -0.844 57.382 58.100 0.210 0.000 1.134 71 Y CB 2.082 40.660 38.460 0.198 0.000 1.253 71 Y HN 0.513 nan 8.280 nan 0.000 0.478 72 S N 1.527 117.505 115.700 0.463 0.000 2.564 72 S HA 0.671 5.141 4.470 -0.000 0.000 0.274 72 S C -2.074 172.489 174.600 -0.061 0.000 1.124 72 S CA -0.611 57.711 58.200 0.202 0.000 0.869 72 S CB 1.829 65.055 63.200 0.044 0.000 1.105 72 S HN 0.482 nan 8.310 nan 0.000 0.472 73 L N 2.215 123.124 121.223 -0.523 0.000 2.409 73 L HA 0.736 5.075 4.340 -0.000 0.000 0.272 73 L C -0.855 175.761 176.870 -0.424 0.000 0.980 73 L CA 0.290 54.678 54.840 -0.754 0.000 0.826 73 L CB 1.954 43.069 42.059 -1.572 0.000 1.268 73 L HN 0.618 nan 8.230 nan 0.000 0.407 74 T N 6.165 120.567 114.554 -0.253 0.000 2.841 74 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 74 T C -0.457 174.126 174.700 -0.196 0.000 1.000 74 T CA -0.172 61.808 62.100 -0.200 0.000 0.977 74 T CB 1.058 69.843 68.868 -0.138 0.000 0.979 74 T HN 0.438 nan 8.240 nan 0.000 0.446 75 I N 3.080 123.507 120.570 -0.238 0.000 2.390 75 I HA 0.197 4.367 4.170 -0.000 0.000 0.283 75 I C 1.508 177.465 176.117 -0.266 0.000 1.016 75 I CA -0.570 60.529 61.300 -0.335 0.000 1.151 75 I CB 1.672 39.456 38.000 -0.361 0.000 1.293 75 I HN 0.734 nan 8.210 nan 0.000 0.458 76 S N 2.937 118.487 115.700 -0.251 0.000 2.402 76 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 76 S C 0.924 175.435 174.600 -0.148 0.000 1.021 76 S CA 0.487 58.586 58.200 -0.167 0.000 0.974 76 S CB 0.041 63.159 63.200 -0.137 0.000 0.800 76 S HN 0.609 nan 8.310 nan 0.000 0.484 77 S N 0.875 116.472 115.700 -0.173 0.000 2.737 77 S HA 0.405 4.875 4.470 -0.000 0.000 0.269 77 S C -0.724 173.803 174.600 -0.121 0.000 1.150 77 S CA -0.862 57.266 58.200 -0.120 0.000 1.077 77 S CB 0.665 63.812 63.200 -0.087 0.000 1.075 77 S HN 0.396 nan 8.310 nan 0.000 0.476 78 L N 4.189 125.353 121.223 -0.097 0.000 2.499 78 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 78 L C 0.162 177.016 176.870 -0.026 0.000 1.195 78 L CA 1.048 55.844 54.840 -0.074 0.000 0.882 78 L CB 0.478 42.505 42.059 -0.053 0.000 1.133 78 L HN 0.824 nan 8.230 nan 0.000 0.483 79 E N 2.903 123.101 120.200 -0.004 0.000 2.256 79 E HA 0.057 4.407 4.350 -0.000 0.000 0.267 79 E C -0.198 176.453 176.600 0.085 0.000 0.892 79 E CA -0.588 55.844 56.400 0.054 0.000 0.775 79 E CB 1.655 31.388 29.700 0.055 0.000 1.207 79 E HN 0.492 nan 8.360 nan 0.000 0.420 80 Y N 2.535 122.853 120.300 0.029 0.000 2.228 80 Y HA -0.288 4.262 4.550 -0.000 0.000 0.285 80 Y C 1.280 177.214 175.900 0.056 0.000 1.178 80 Y CA 2.366 60.486 58.100 0.034 0.000 1.202 80 Y CB 0.194 38.665 38.460 0.019 0.000 0.974 80 Y HN 0.588 nan 8.280 nan 0.000 0.527 81 E N -0.494 119.739 120.200 0.054 0.000 2.409 81 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 81 E C 1.213 177.828 176.600 0.026 0.000 1.024 81 E CA 1.178 57.597 56.400 0.032 0.000 0.861 81 E CB -0.222 29.552 29.700 0.124 0.000 0.788 81 E HN 0.505 nan 8.360 nan 0.000 0.521 82 D N -0.174 120.264 120.400 0.063 0.000 2.348 82 D HA 0.029 4.669 4.640 -0.000 0.000 0.211 82 D C 0.057 176.456 176.300 0.165 0.000 0.998 82 D CA 0.199 54.321 54.000 0.203 0.000 0.873 82 D CB 0.004 40.942 40.800 0.230 0.000 0.925 82 D HN 0.161 nan 8.370 nan 0.000 0.524 83 M N 0.465 120.047 119.600 -0.029 0.000 2.217 83 M HA 0.392 4.872 4.480 -0.000 0.000 0.352 83 M C 0.688 176.958 176.300 -0.050 0.000 1.376 83 M CA 0.358 55.623 55.300 -0.058 0.000 1.107 83 M CB 0.698 33.147 32.600 -0.252 0.000 1.723 83 M HN 0.135 nan 8.290 nan 0.000 0.461 84 G N 3.738 112.542 108.800 0.006 0.000 2.367 84 G HA2 0.326 4.286 3.960 -0.000 0.000 0.272 84 G HA3 0.326 4.286 3.960 -0.000 0.000 0.272 84 G C -1.692 173.173 174.900 -0.060 0.000 1.271 84 G CA -1.052 44.010 45.100 -0.062 0.000 0.893 84 G HN 0.634 nan 8.290 nan 0.000 0.485 85 I N 0.561 121.037 120.570 -0.158 0.000 2.404 85 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 85 I C -1.049 174.818 176.117 -0.416 0.000 0.992 85 I CA -0.750 60.419 61.300 -0.219 0.000 1.149 85 I CB 1.731 39.584 38.000 -0.246 0.000 1.315 85 I HN 0.386 nan 8.210 nan 0.000 0.446 86 Y N 5.184 125.273 120.300 -0.351 0.000 2.342 86 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 86 Y C -0.701 174.924 175.900 -0.458 0.000 1.067 86 Y CA -0.357 57.582 58.100 -0.268 0.000 1.128 86 Y CB 1.236 39.645 38.460 -0.085 0.000 1.200 86 Y HN 0.321 nan 8.280 nan 0.000 0.464 87 Y N 1.072 121.263 120.300 -0.181 0.000 2.545 87 Y HA 0.565 5.115 4.550 -0.000 0.000 0.348 87 Y C -0.127 175.628 175.900 -0.242 0.000 1.002 87 Y CA -1.512 56.399 58.100 -0.314 0.000 1.039 87 Y CB 1.501 39.407 38.460 -0.923 0.000 1.271 87 Y HN 0.743 nan 8.280 nan 0.000 0.467 88 c N 2.592 121.128 118.600 -0.108 0.000 2.399 88 c HA 0.882 5.452 4.570 -0.000 0.000 0.348 88 c C -0.793 173.219 174.090 -0.130 0.000 1.183 88 c CA -1.065 54.961 56.329 -0.506 0.000 2.023 88 c CB 1.024 42.830 42.510 -1.174 0.000 2.361 88 c HN 0.940 nan 8.230 nan 0.000 0.521 89 L N 2.992 124.127 121.223 -0.145 0.000 2.439 89 L HA 0.478 4.818 4.340 -0.000 0.000 0.270 89 L C -0.902 175.868 176.870 -0.167 0.000 0.972 89 L CA -0.114 54.646 54.840 -0.134 0.000 0.836 89 L CB 1.889 43.968 42.059 0.033 0.000 1.255 89 L HN 1.089 nan 8.230 nan 0.000 0.404 90 Q N 4.551 124.215 119.800 -0.226 0.000 2.243 90 Q HA 0.280 4.620 4.340 -0.000 0.000 0.252 90 Q C -0.984 174.943 176.000 -0.121 0.000 0.909 90 Q CA 0.006 55.677 55.803 -0.220 0.000 0.922 90 Q CB 1.149 29.764 28.738 -0.206 0.000 1.215 90 Q HN 0.593 nan 8.270 nan 0.000 0.427 91 Y N -0.205 120.020 120.300 -0.125 0.000 2.742 91 Y HA 0.423 4.973 4.550 -0.000 0.000 0.248 91 Y C 0.302 176.087 175.900 -0.192 0.000 1.132 91 Y CA -0.786 57.229 58.100 -0.142 0.000 1.142 91 Y CB 0.037 38.419 38.460 -0.131 0.000 1.222 91 Y HN 0.670 nan 8.280 nan 0.000 0.575 92 D N 0.891 121.134 120.400 -0.263 0.000 2.097 92 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 92 D C 0.155 176.310 176.300 -0.241 0.000 0.989 92 D CA 1.935 55.829 54.000 -0.176 0.000 0.827 92 D CB 0.353 41.119 40.800 -0.058 0.000 0.966 92 D HN 0.463 nan 8.370 nan 0.000 0.456 93 D N -2.501 117.770 120.400 -0.215 0.000 2.596 93 D HA 0.190 4.830 4.640 -0.000 0.000 0.262 93 D C -1.200 174.998 176.300 -0.171 0.000 1.210 93 D CA -0.668 53.164 54.000 -0.279 0.000 0.873 93 D CB 0.804 41.524 40.800 -0.134 0.000 1.408 93 D HN -0.190 nan 8.370 nan 0.000 0.441 94 F N 1.209 121.137 119.950 -0.036 0.000 2.377 94 F HA 0.442 4.969 4.527 -0.000 0.000 0.328 94 F C -1.206 174.580 175.800 -0.023 0.000 1.094 94 F CA -1.839 56.142 58.000 -0.031 0.000 1.093 94 F CB 0.046 39.029 39.000 -0.029 0.000 1.214 94 F HN -0.007 nan 8.300 nan 0.000 0.518 95 P HA 0.209 nan 4.420 nan 0.000 0.274 95 P C -0.653 176.733 177.300 0.143 0.000 1.231 95 P CA -0.367 62.835 63.100 0.170 0.000 0.790 95 P CB 0.783 32.531 31.700 0.080 0.000 0.951 96 L N 1.814 123.124 121.223 0.145 0.000 2.490 96 L HA 0.184 4.524 4.340 -0.000 0.000 0.274 96 L C 1.144 177.956 176.870 -0.096 0.000 1.201 96 L CA 0.479 55.319 54.840 0.001 0.000 0.869 96 L CB -0.296 41.731 42.059 -0.053 0.000 1.123 96 L HN 0.559 nan 8.230 nan 0.000 0.484 97 T N -0.794 113.643 114.554 -0.195 0.000 2.906 97 T HA 0.698 5.048 4.350 -0.000 0.000 0.295 97 T C -0.684 173.839 174.700 -0.295 0.000 1.061 97 T CA -0.745 61.280 62.100 -0.125 0.000 1.000 97 T CB 1.616 70.481 68.868 -0.005 0.000 1.103 97 T HN 0.162 nan 8.240 nan 0.000 0.486 98 F N 0.262 120.239 119.950 0.045 0.000 2.538 98 F HA 0.714 5.241 4.527 -0.000 0.000 0.325 98 F C 1.244 177.081 175.800 0.062 0.000 1.066 98 F CA -0.719 57.316 58.000 0.058 0.000 0.946 98 F CB 1.517 40.553 39.000 0.060 0.000 1.199 98 F HN 1.011 nan 8.300 nan 0.000 0.473 99 G N 0.066 109.020 108.800 0.256 0.000 2.683 99 G HA2 0.389 4.349 3.960 -0.000 0.000 0.260 99 G HA3 0.389 4.349 3.960 -0.000 0.000 0.260 99 G C 0.567 175.634 174.900 0.278 0.000 1.238 99 G CA -0.057 45.160 45.100 0.195 0.000 0.934 99 G HN 0.881 nan 8.290 nan 0.000 0.534 100 A N -1.212 121.724 122.820 0.193 0.000 2.132 100 A HA 0.578 4.898 4.320 -0.000 0.000 0.213 100 A C 1.336 179.026 177.584 0.177 0.000 1.154 100 A CA 1.393 53.543 52.037 0.188 0.000 0.753 100 A CB -0.592 18.472 19.000 0.107 0.000 0.826 100 A HN 2.486 nan 8.150 nan 0.000 0.469 101 G N -2.552 106.272 108.800 0.041 0.000 2.484 101 G HA2 0.279 4.239 3.960 -0.000 0.000 0.685 101 G HA3 0.279 4.239 3.960 -0.000 0.000 0.685 101 G C -0.691 174.086 174.900 -0.205 0.000 1.294 101 G CA -0.369 44.507 45.100 -0.373 0.000 0.879 101 G HN 0.585 nan 8.290 nan 0.000 0.646 102 T N 0.871 115.283 114.554 -0.238 0.000 2.949 102 T HA 0.554 4.904 4.350 -0.000 0.000 0.300 102 T C -0.125 174.527 174.700 -0.081 0.000 0.988 102 T CA -0.573 61.468 62.100 -0.098 0.000 0.993 102 T CB 1.649 70.496 68.868 -0.035 0.000 0.984 102 T HN 0.773 nan 8.240 nan 0.000 0.442 103 K N 3.419 123.764 120.400 -0.092 0.000 2.213 103 K HA 0.608 4.928 4.320 -0.000 0.000 0.270 103 K C -1.067 175.489 176.600 -0.073 0.000 1.002 103 K CA -0.711 55.538 56.287 -0.064 0.000 0.868 103 K CB 0.490 32.951 32.500 -0.065 0.000 1.093 103 K HN 0.233 nan 8.250 nan 0.000 0.454 104 L N 4.664 125.881 121.223 -0.011 0.000 2.295 104 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 104 L C -0.748 176.122 176.870 -0.000 0.000 1.035 104 L CA -0.019 54.801 54.840 -0.033 0.000 0.806 104 L CB 1.322 43.400 42.059 0.031 0.000 1.214 104 L HN 0.852 nan 8.230 nan 0.000 0.426 105 D N 4.026 124.425 120.400 -0.001 0.000 2.619 105 D HA 0.261 4.901 4.640 -0.000 0.000 0.241 105 D C -0.744 175.648 176.300 0.154 0.000 1.087 105 D CA -0.555 53.526 54.000 0.135 0.000 0.851 105 D CB 1.285 42.267 40.800 0.304 0.000 1.474 105 D HN 0.310 nan 8.370 nan 0.000 0.478 106 L N 2.123 123.429 121.223 0.138 0.000 2.418 106 L HA 0.132 4.472 4.340 -0.000 0.000 0.274 106 L C 1.216 178.165 176.870 0.131 0.000 1.135 106 L CA -0.331 54.571 54.840 0.104 0.000 0.870 106 L CB 0.288 42.387 42.059 0.068 0.000 1.154 106 L HN 0.430 nan 8.230 nan 0.000 0.462 107 K N 5.630 126.114 120.400 0.139 0.000 2.219 107 K HA 0.489 4.809 4.320 -0.000 0.000 0.258 107 K C -0.295 176.193 176.600 -0.186 0.000 1.008 107 K CA -0.369 55.985 56.287 0.112 0.000 0.928 107 K CB 0.887 33.509 32.500 0.203 0.000 0.983 107 K HN 0.773 nan 8.250 nan 0.000 0.484 108 R N 0.224 120.460 120.500 -0.439 0.000 2.741 108 R HA 0.532 4.872 4.340 -0.000 0.000 0.274 108 R C -1.558 174.583 176.300 -0.266 0.000 1.029 108 R CA -0.950 54.900 56.100 -0.416 0.000 0.880 108 R CB 0.522 30.510 30.300 -0.521 0.000 1.264 108 R HN 0.588 nan 8.270 nan 0.000 0.465 109 A N 0.792 123.533 122.820 -0.132 0.000 2.445 109 A HA 0.247 4.567 4.320 -0.000 0.000 0.242 109 A C -0.610 177.021 177.584 0.079 0.000 1.075 109 A CA -0.187 51.846 52.037 -0.006 0.000 0.777 109 A CB -0.057 18.946 19.000 0.006 0.000 1.013 109 A HN 0.602 nan 8.150 nan 0.000 0.493 110 D N 0.840 121.351 120.400 0.184 0.000 2.417 110 D HA 0.443 5.083 4.640 -0.000 0.000 0.250 110 D C 0.123 176.577 176.300 0.257 0.000 1.166 110 D CA 1.216 55.402 54.000 0.310 0.000 0.881 110 D CB 1.021 41.960 40.800 0.231 0.000 1.164 110 D HN 0.701 nan 8.370 nan 0.000 0.467 111 A N 1.649 124.670 122.820 0.334 0.000 2.355 111 A HA 0.725 5.045 4.320 -0.000 0.000 0.317 111 A C -0.267 177.440 177.584 0.204 0.000 1.094 111 A CA -0.724 51.450 52.037 0.228 0.000 0.764 111 A CB 1.447 20.560 19.000 0.188 0.000 1.230 111 A HN 0.542 nan 8.150 nan 0.000 0.448 112 A N 3.398 126.288 122.820 0.117 0.000 2.322 112 A HA 0.765 5.085 4.320 -0.000 0.000 0.269 112 A C -2.310 175.272 177.584 -0.003 0.000 1.094 112 A CA -1.465 50.575 52.037 0.005 0.000 0.807 112 A CB -0.197 18.822 19.000 0.032 0.000 1.047 112 A HN 0.628 nan 8.150 nan 0.000 0.487 113 P HA 0.216 nan 4.420 nan 0.000 0.274 113 P C -0.361 176.942 177.300 0.006 0.000 1.231 113 P CA 0.084 63.182 63.100 -0.004 0.000 0.790 113 P CB 0.959 32.528 31.700 -0.218 0.000 0.951 114 T N 0.478 115.066 114.554 0.057 0.000 2.788 114 T HA 0.406 4.756 4.350 -0.000 0.000 0.296 114 T C -0.530 174.205 174.700 0.059 0.000 1.009 114 T CA -0.555 61.573 62.100 0.046 0.000 0.949 114 T CB -0.173 68.728 68.868 0.054 0.000 0.946 114 T HN 0.084 nan 8.240 nan 0.000 0.453 115 V N 4.741 124.670 119.914 0.025 0.000 2.481 115 V HA 0.660 4.780 4.120 -0.000 0.000 0.286 115 V C 0.217 176.332 176.094 0.035 0.000 1.042 115 V CA -0.675 61.639 62.300 0.023 0.000 0.928 115 V CB 1.673 33.472 31.823 -0.041 0.000 0.986 115 V HN 1.032 nan 8.190 nan 0.000 0.462 116 S N 4.657 120.410 115.700 0.088 0.000 2.557 116 S HA 0.656 5.126 4.470 -0.000 0.000 0.291 116 S C -0.680 173.912 174.600 -0.013 0.000 1.116 116 S CA -0.390 57.828 58.200 0.030 0.000 0.992 116 S CB 1.809 65.128 63.200 0.198 0.000 1.028 116 S HN 0.670 nan 8.310 nan 0.000 0.484 117 I N 2.945 123.389 120.570 -0.209 0.000 2.441 117 I HA 0.614 4.784 4.170 -0.000 0.000 0.295 117 I C -1.838 174.012 176.117 -0.445 0.000 0.994 117 I CA -1.027 60.200 61.300 -0.122 0.000 1.144 117 I CB 0.851 38.891 38.000 0.067 0.000 1.314 117 I HN 0.555 nan 8.210 nan 0.000 0.445 118 F N 7.404 127.296 119.950 -0.096 0.000 2.553 118 F HA 0.492 5.019 4.527 -0.000 0.000 0.335 118 F C -2.270 173.344 175.800 -0.311 0.000 1.148 118 F CA -2.081 55.795 58.000 -0.206 0.000 0.963 118 F CB 1.250 40.169 39.000 -0.135 0.000 1.217 118 F HN 0.264 nan 8.300 nan 0.000 0.441 119 P HA 0.146 nan 4.420 nan 0.000 0.271 119 P C -2.458 174.704 177.300 -0.229 0.000 1.233 119 P CA -0.865 61.920 63.100 -0.525 0.000 0.789 119 P CB 0.018 31.310 31.700 -0.681 0.000 0.951 120 P HA 0.022 nan 4.420 nan 0.000 0.269 120 P C -0.181 177.030 177.300 -0.147 0.000 1.217 120 P CA 0.061 62.999 63.100 -0.271 0.000 0.783 120 P CB 0.153 31.566 31.700 -0.478 0.000 0.898 121 S N -0.099 115.535 115.700 -0.109 0.000 2.632 121 S HA 0.204 4.674 4.470 -0.000 0.000 0.271 121 S C 1.212 175.784 174.600 -0.047 0.000 1.260 121 S CA -0.226 57.938 58.200 -0.060 0.000 1.010 121 S CB 0.618 63.789 63.200 -0.049 0.000 0.965 121 S HN 0.293 nan 8.310 nan 0.000 0.534 122 S N 1.517 117.205 115.700 -0.021 0.000 2.370 122 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 122 S C 1.749 176.342 174.600 -0.011 0.000 1.033 122 S CA 1.682 59.878 58.200 -0.006 0.000 1.011 122 S CB -0.619 62.584 63.200 0.004 0.000 0.852 122 S HN 0.876 nan 8.310 nan 0.000 0.457 123 E N 1.128 121.318 120.200 -0.016 0.000 2.118 123 E HA -0.232 4.119 4.350 -0.000 0.000 0.195 123 E C 2.240 178.825 176.600 -0.025 0.000 0.992 123 E CA 0.935 57.325 56.400 -0.017 0.000 0.804 123 E CB -0.195 29.495 29.700 -0.017 0.000 0.741 123 E HN 0.552 nan 8.360 nan 0.000 0.458 124 Q N 0.857 120.633 119.800 -0.040 0.000 2.083 124 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 124 Q C 2.345 178.320 176.000 -0.043 0.000 0.969 124 Q CA 0.728 56.501 55.803 -0.052 0.000 0.838 124 Q CB 0.052 28.741 28.738 -0.081 0.000 0.900 124 Q HN 0.314 nan 8.270 nan 0.000 0.436 125 L N 0.582 121.780 121.223 -0.041 0.000 2.079 125 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 125 L C 2.413 179.287 176.870 0.008 0.000 1.081 125 L CA 1.633 56.466 54.840 -0.011 0.000 0.752 125 L CB -0.556 41.511 42.059 0.013 0.000 0.896 125 L HN 0.392 nan 8.230 nan 0.000 0.433 126 T N -3.975 110.581 114.554 0.003 0.000 3.400 126 T HA -0.027 4.323 4.350 -0.000 0.000 0.254 126 T C 1.110 175.811 174.700 0.002 0.000 1.153 126 T CA 0.649 62.753 62.100 0.006 0.000 1.012 126 T CB -0.260 68.611 68.868 0.005 0.000 0.994 126 T HN 0.380 nan 8.240 nan 0.000 0.555 127 S N -1.663 114.036 115.700 -0.003 0.000 3.009 127 S HA 0.546 5.016 4.470 -0.000 0.000 0.254 127 S C 1.513 176.112 174.600 -0.003 0.000 1.004 127 S CA 0.235 58.432 58.200 -0.004 0.000 1.119 127 S CB -0.031 63.163 63.200 -0.010 0.000 1.075 127 S HN 1.141 nan 8.310 nan 0.000 0.618 128 G N 0.179 108.981 108.800 0.004 0.000 2.217 128 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.246 128 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.246 128 G C 0.502 175.405 174.900 0.005 0.000 0.990 128 G CA -0.137 44.969 45.100 0.010 0.000 0.627 128 G HN 1.298 nan 8.290 nan 0.000 0.522 129 G N -0.560 108.230 108.800 -0.016 0.000 2.461 129 G HA2 0.848 4.808 3.960 -0.000 0.000 0.329 129 G HA3 0.848 4.808 3.960 -0.000 0.000 0.329 129 G C -0.358 174.497 174.900 -0.074 0.000 1.170 129 G CA 0.050 45.128 45.100 -0.038 0.000 0.935 129 G HN 1.647 nan 8.290 nan 0.000 0.492 130 A N 0.415 123.165 122.820 -0.117 0.000 2.476 130 A HA 0.703 5.023 4.320 -0.000 0.000 0.280 130 A C -0.411 177.012 177.584 -0.269 0.000 1.081 130 A CA -0.431 51.453 52.037 -0.255 0.000 0.753 130 A CB 1.421 20.228 19.000 -0.322 0.000 1.248 130 A HN 0.692 nan 8.150 nan 0.000 0.424 131 S N 0.909 116.446 115.700 -0.272 0.000 2.454 131 S HA 0.603 5.073 4.470 -0.000 0.000 0.306 131 S C -0.337 174.103 174.600 -0.267 0.000 1.100 131 S CA -0.429 57.627 58.200 -0.240 0.000 1.087 131 S CB 1.465 64.562 63.200 -0.171 0.000 1.019 131 S HN 0.659 nan 8.310 nan 0.000 0.480 132 V N 4.367 124.104 119.914 -0.296 0.000 2.370 132 V HA 0.488 4.608 4.120 -0.000 0.000 0.283 132 V C -0.233 175.826 176.094 -0.059 0.000 1.023 132 V CA -0.574 61.620 62.300 -0.177 0.000 0.857 132 V CB 1.456 33.172 31.823 -0.178 0.000 0.985 132 V HN 0.645 nan 8.190 nan 0.000 0.443 133 V N 3.727 123.691 119.914 0.083 0.000 2.581 133 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 133 V C -0.266 175.925 176.094 0.162 0.000 1.041 133 V CA -0.460 61.860 62.300 0.034 0.000 0.907 133 V CB 1.952 33.621 31.823 -0.257 0.000 0.994 133 V HN 0.958 nan 8.190 nan 0.000 0.442 134 c N 5.006 123.652 118.600 0.077 0.000 2.364 134 c HA 0.687 5.257 4.570 -0.000 0.000 0.324 134 c C -0.752 173.243 174.090 -0.157 0.000 1.234 134 c CA -0.755 55.564 56.329 -0.016 0.000 1.417 134 c CB 0.270 42.717 42.510 -0.105 0.000 2.101 134 c HN 0.697 nan 8.230 nan 0.000 0.466 135 F N 5.361 125.409 119.950 0.163 0.000 2.427 135 F HA 0.598 5.125 4.527 0.000 0.000 0.346 135 F C -0.068 175.757 175.800 0.042 0.000 1.120 135 F CA -0.870 57.189 58.000 0.099 0.000 1.033 135 F CB 0.975 40.057 39.000 0.136 0.000 1.126 135 F HN 0.210 nan 8.300 nan 0.000 0.462 136 L N 5.097 126.428 121.223 0.180 0.000 2.297 136 L HA 0.366 4.706 4.340 -0.000 0.000 0.277 136 L C -0.179 176.831 176.870 0.233 0.000 1.040 136 L CA -0.386 54.501 54.840 0.078 0.000 0.867 136 L CB 0.154 42.136 42.059 -0.129 0.000 1.244 136 L HN 0.627 nan 8.230 nan 0.000 0.433 137 N N 0.906 119.742 118.700 0.227 0.000 2.265 137 N HA 0.490 5.230 4.740 -0.000 0.000 0.300 137 N C -0.799 174.839 175.510 0.214 0.000 1.148 137 N CA -0.842 52.354 53.050 0.243 0.000 0.772 137 N CB 1.462 40.027 38.487 0.130 0.000 1.434 137 N HN 0.275 nan 8.380 nan 0.000 0.481 138 N N -0.495 118.297 118.700 0.154 0.000 2.765 138 N HA -0.146 4.594 4.740 -0.000 0.000 0.254 138 N C -1.735 173.855 175.510 0.133 0.000 1.094 138 N CA 0.827 53.922 53.050 0.075 0.000 0.680 138 N CB -1.451 37.074 38.487 0.063 0.000 0.902 138 N HN 0.596 nan 8.380 nan 0.000 0.557 139 F N -1.704 118.316 119.950 0.117 0.000 2.654 139 F HA 0.865 5.392 4.527 0.000 0.000 0.334 139 F C -0.578 175.412 175.800 0.317 0.000 1.078 139 F CA -1.356 56.696 58.000 0.087 0.000 0.986 139 F CB 1.396 40.292 39.000 -0.173 0.000 1.362 139 F HN 0.013 nan 8.300 nan 0.000 0.498 140 Y N 1.244 121.767 120.300 0.371 0.000 2.436 140 Y HA 0.537 5.087 4.550 0.000 0.000 0.327 140 Y C -3.062 173.146 175.900 0.513 0.000 1.138 140 Y CA -2.128 56.214 58.100 0.403 0.000 1.042 140 Y CB 2.341 40.930 38.460 0.215 0.000 1.302 140 Y HN 0.461 nan 8.280 nan 0.000 0.439 141 P HA 0.215 nan 4.420 nan 0.000 0.289 141 P C 0.110 177.439 177.300 0.048 0.000 1.299 141 P CA -0.282 62.424 63.100 -0.656 0.000 0.766 141 P CB 1.097 32.408 31.700 -0.648 0.000 1.226 142 K N -0.632 119.630 120.400 -0.230 0.000 2.211 142 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 142 K C 0.136 176.854 176.600 0.197 0.000 1.050 142 K CA 0.950 57.085 56.287 -0.255 0.000 0.945 142 K CB -0.221 31.726 32.500 -0.922 0.000 0.732 142 K HN 0.336 nan 8.250 nan 0.000 0.451 143 E N 1.288 121.528 120.200 0.068 0.000 2.498 143 E HA 0.055 4.405 4.350 -0.000 0.000 0.252 143 E C -0.878 175.816 176.600 0.155 0.000 1.025 143 E CA 0.546 56.986 56.400 0.066 0.000 0.938 143 E CB 0.148 29.810 29.700 -0.063 0.000 0.947 143 E HN 0.232 nan 8.360 nan 0.000 0.478 144 I N 3.591 124.279 120.570 0.196 0.000 2.722 144 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 144 I C -1.177 175.014 176.117 0.122 0.000 1.267 144 I CA -0.656 60.713 61.300 0.114 0.000 1.036 144 I CB 1.762 39.698 38.000 -0.107 0.000 1.281 144 I HN 0.347 nan 8.210 nan 0.000 0.423 145 N N 4.992 123.716 118.700 0.040 0.000 2.392 145 N HA 0.656 5.396 4.740 -0.000 0.000 0.283 145 N C -1.594 173.901 175.510 -0.025 0.000 1.003 145 N CA -0.482 52.588 53.050 0.035 0.000 0.892 145 N CB 1.995 40.492 38.487 0.017 0.000 1.193 145 N HN 0.198 nan 8.380 nan 0.000 0.487 146 V N 2.662 122.564 119.914 -0.021 0.000 2.487 146 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 146 V C -0.433 175.619 176.094 -0.070 0.000 1.028 146 V CA -0.626 61.611 62.300 -0.105 0.000 0.860 146 V CB 1.573 33.305 31.823 -0.152 0.000 0.991 146 V HN 0.575 nan 8.190 nan 0.000 0.427 147 K N 3.088 123.413 120.400 -0.124 0.000 2.324 147 K HA 0.575 4.895 4.320 -0.000 0.000 0.253 147 K C -1.525 175.026 176.600 -0.082 0.000 0.932 147 K CA -0.228 56.036 56.287 -0.037 0.000 0.799 147 K CB 1.699 34.190 32.500 -0.015 0.000 1.154 147 K HN 0.598 nan 8.250 nan 0.000 0.425 148 W N 2.296 123.595 121.300 -0.003 0.000 2.496 148 W HA 0.467 5.127 4.660 -0.000 0.000 0.327 148 W C -0.189 176.315 176.519 -0.024 0.000 1.086 148 W CA -0.488 56.857 57.345 0.000 0.000 1.222 148 W CB 1.426 30.896 29.460 0.017 0.000 1.304 148 W HN 0.151 nan 8.180 nan 0.000 0.547 149 K N 3.912 124.460 120.400 0.247 0.000 2.463 149 K HA 0.495 4.815 4.320 -0.000 0.000 0.255 149 K C -1.035 175.553 176.600 -0.021 0.000 0.942 149 K CA -0.647 55.684 56.287 0.073 0.000 0.814 149 K CB 1.643 34.148 32.500 0.007 0.000 1.122 149 K HN 0.335 nan 8.250 nan 0.000 0.425 150 I N 2.868 123.348 120.570 -0.149 0.000 2.354 150 I HA 0.086 4.255 4.170 -0.000 0.000 0.292 150 I C -0.084 175.838 176.117 -0.326 0.000 0.989 150 I CA -0.436 60.616 61.300 -0.413 0.000 1.188 150 I CB 1.366 39.014 38.000 -0.585 0.000 1.342 150 I HN 0.642 nan 8.210 nan 0.000 0.457 151 D N 5.976 126.180 120.400 -0.327 0.000 2.730 151 D HA -0.231 4.409 4.640 -0.000 0.000 0.227 151 D C 1.130 177.368 176.300 -0.103 0.000 1.196 151 D CA 1.529 55.429 54.000 -0.167 0.000 0.620 151 D CB -0.622 40.145 40.800 -0.055 0.000 1.012 151 D HN 1.163 nan 8.370 nan 0.000 0.411 152 G N -0.998 107.743 108.800 -0.097 0.000 2.194 152 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 152 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 152 G C 0.248 175.118 174.900 -0.049 0.000 0.987 152 G CA 0.561 45.626 45.100 -0.059 0.000 0.635 152 G HN 1.172 nan 8.290 nan 0.000 0.520 153 S N -0.317 115.345 115.700 -0.064 0.000 2.526 153 S HA 0.691 5.161 4.470 -0.000 0.000 0.293 153 S C -0.397 174.181 174.600 -0.036 0.000 1.092 153 S CA -0.597 57.577 58.200 -0.043 0.000 0.980 153 S CB 2.645 65.822 63.200 -0.038 0.000 1.048 153 S HN 0.332 nan 8.310 nan 0.000 0.483 154 E N 0.878 121.073 120.200 -0.007 0.000 2.502 154 E HA 0.026 4.376 4.350 -0.000 0.000 0.261 154 E C -0.160 176.450 176.600 0.017 0.000 0.974 154 E CA 0.297 56.709 56.400 0.021 0.000 0.936 154 E CB 0.416 30.131 29.700 0.025 0.000 0.926 154 E HN 0.517 nan 8.360 nan 0.000 0.459 155 R N 2.887 123.415 120.500 0.046 0.000 2.409 155 R HA 0.092 4.432 4.340 -0.000 0.000 0.313 155 R C 0.200 176.532 176.300 0.054 0.000 0.953 155 R CA -0.202 55.912 56.100 0.023 0.000 0.849 155 R CB 0.759 31.052 30.300 -0.013 0.000 1.171 155 R HN 0.426 nan 8.270 nan 0.000 0.458 156 Q N 1.633 121.456 119.800 0.038 0.000 2.384 156 Q HA 0.123 4.463 4.340 -0.000 0.000 0.207 156 Q C -0.220 175.800 176.000 0.034 0.000 0.904 156 Q CA 0.182 56.015 55.803 0.051 0.000 0.933 156 Q CB 0.401 29.166 28.738 0.044 0.000 1.077 156 Q HN 0.499 nan 8.270 nan 0.000 0.522 157 N N -0.760 117.945 118.700 0.009 0.000 2.404 157 N HA 0.400 5.140 4.740 -0.000 0.000 0.297 157 N C 0.299 175.788 175.510 -0.034 0.000 1.163 157 N CA 0.755 53.804 53.050 -0.002 0.000 0.864 157 N CB 1.485 39.972 38.487 0.001 0.000 1.247 157 N HN 0.100 nan 8.380 nan 0.000 0.510 158 G N -0.354 108.425 108.800 -0.035 0.000 2.176 158 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 158 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 158 G C -0.431 174.410 174.900 -0.098 0.000 0.979 158 G CA 0.371 45.432 45.100 -0.066 0.000 0.641 158 G HN 0.535 nan 8.290 nan 0.000 0.530 159 V N 0.811 120.687 119.914 -0.064 0.000 2.546 159 V HA 0.667 4.787 4.120 -0.000 0.000 0.284 159 V C 0.387 176.496 176.094 0.024 0.000 1.050 159 V CA -0.380 61.898 62.300 -0.038 0.000 0.981 159 V CB 1.673 33.536 31.823 0.068 0.000 0.990 159 V HN 0.315 nan 8.190 nan 0.000 0.474 160 L N 4.582 125.823 121.223 0.031 0.000 2.372 160 L HA 0.596 4.936 4.340 -0.000 0.000 0.274 160 L C -0.797 176.119 176.870 0.077 0.000 0.988 160 L CA 0.018 54.889 54.840 0.053 0.000 0.833 160 L CB 1.683 43.755 42.059 0.023 0.000 1.236 160 L HN 0.585 nan 8.230 nan 0.000 0.410 161 D N 2.206 122.668 120.400 0.105 0.000 2.278 161 D HA 0.508 5.148 4.640 -0.000 0.000 0.245 161 D C -0.945 175.416 176.300 0.101 0.000 1.052 161 D CA -0.076 53.953 54.000 0.048 0.000 0.834 161 D CB 2.246 43.083 40.800 0.062 0.000 1.194 161 D HN 0.265 nan 8.370 nan 0.000 0.481 162 S N 1.721 117.415 115.700 -0.011 0.000 2.557 162 S HA 0.482 4.952 4.470 -0.000 0.000 0.291 162 S C -1.304 173.344 174.600 0.081 0.000 1.116 162 S CA -0.780 57.505 58.200 0.142 0.000 0.992 162 S CB 0.923 64.199 63.200 0.127 0.000 1.028 162 S HN 0.306 nan 8.310 nan 0.000 0.484 163 W N 3.122 124.502 121.300 0.133 0.000 2.551 163 W HA 0.346 5.006 4.660 -0.000 0.000 0.330 163 W C 0.634 177.239 176.519 0.144 0.000 1.063 163 W CA -0.735 56.704 57.345 0.156 0.000 1.222 163 W CB 1.846 31.390 29.460 0.140 0.000 1.349 163 W HN 0.711 nan 8.180 nan 0.000 0.536 164 T N -0.706 114.065 114.554 0.362 0.000 2.847 164 T HA 0.336 4.686 4.350 -0.000 0.000 0.279 164 T C -0.090 174.799 174.700 0.316 0.000 0.984 164 T CA -0.560 61.694 62.100 0.256 0.000 0.988 164 T CB 1.831 70.797 68.868 0.164 0.000 1.040 164 T HN 0.290 nan 8.240 nan 0.000 0.528 165 E N 0.042 120.374 120.200 0.220 0.000 2.312 165 E HA 0.252 4.602 4.350 -0.000 0.000 0.259 165 E C 0.037 176.701 176.600 0.107 0.000 1.122 165 E CA -0.643 55.894 56.400 0.227 0.000 0.922 165 E CB 0.556 30.343 29.700 0.145 0.000 1.109 165 E HN 0.672 nan 8.360 nan 0.000 0.442 166 Q N 1.140 120.925 119.800 -0.026 0.000 2.310 166 Q HA -0.105 4.235 4.340 -0.000 0.000 0.315 166 Q C -0.945 174.960 176.000 -0.159 0.000 1.081 166 Q CA 0.599 56.154 55.803 -0.413 0.000 0.981 166 Q CB 0.416 28.942 28.738 -0.355 0.000 1.184 166 Q HN 0.407 nan 8.270 nan 0.000 0.389 167 D N 0.897 121.190 120.400 -0.179 0.000 2.168 167 D HA 0.173 4.813 4.640 -0.000 0.000 0.246 167 D C 0.417 176.693 176.300 -0.040 0.000 1.050 167 D CA -0.190 53.767 54.000 -0.072 0.000 0.857 167 D CB 1.220 41.972 40.800 -0.079 0.000 1.169 167 D HN 0.512 nan 8.370 nan 0.000 0.453 168 S N 3.722 119.425 115.700 0.006 0.000 2.362 168 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 168 S C 1.526 176.096 174.600 -0.050 0.000 1.032 168 S CA 0.351 58.577 58.200 0.044 0.000 0.973 168 S CB -0.222 62.996 63.200 0.030 0.000 0.849 168 S HN 0.528 nan 8.310 nan 0.000 0.465 169 K N 1.988 122.350 120.400 -0.062 0.000 2.005 169 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 169 K C 1.551 178.112 176.600 -0.065 0.000 1.044 169 K CA 1.538 57.781 56.287 -0.073 0.000 0.942 169 K CB -0.539 31.924 32.500 -0.063 0.000 0.727 169 K HN 0.616 nan 8.250 nan 0.000 0.439 170 D N -0.612 119.751 120.400 -0.063 0.000 2.441 170 D HA 0.073 4.713 4.640 -0.000 0.000 0.210 170 D C 0.074 176.319 176.300 -0.093 0.000 1.102 170 D CA 0.139 54.098 54.000 -0.068 0.000 0.840 170 D CB 0.658 41.427 40.800 -0.052 0.000 0.990 170 D HN 0.040 nan 8.370 nan 0.000 0.505 171 S N -1.024 114.610 115.700 -0.110 0.000 2.541 171 S HA -0.137 4.333 4.470 -0.000 0.000 0.262 171 S C 0.500 174.988 174.600 -0.187 0.000 1.321 171 S CA 0.907 59.016 58.200 -0.152 0.000 1.243 171 S CB -1.984 61.112 63.200 -0.174 0.000 1.531 171 S HN 0.819 nan 8.310 nan 0.000 0.656 172 T N -0.463 113.996 114.554 -0.159 0.000 2.881 172 T HA 0.744 5.094 4.350 -0.000 0.000 0.278 172 T C -0.094 174.391 174.700 -0.359 0.000 0.982 172 T CA -0.393 61.634 62.100 -0.121 0.000 0.989 172 T CB 0.879 69.716 68.868 -0.052 0.000 1.058 172 T HN 0.205 nan 8.240 nan 0.000 0.529 173 Y N -0.814 119.281 120.300 -0.343 0.000 2.631 173 Y HA 0.708 5.258 4.550 0.000 0.000 0.328 173 Y C 0.618 176.168 175.900 -0.583 0.000 1.118 173 Y CA -1.057 56.793 58.100 -0.417 0.000 1.206 173 Y CB 2.132 40.346 38.460 -0.410 0.000 1.337 173 Y HN 0.768 nan 8.280 nan 0.000 0.515 174 S N 1.472 117.169 115.700 -0.006 0.000 2.556 174 S HA 0.712 5.182 4.470 -0.000 0.000 0.271 174 S C -1.396 173.328 174.600 0.208 0.000 1.135 174 S CA -0.920 57.386 58.200 0.177 0.000 0.858 174 S CB 1.769 65.033 63.200 0.107 0.000 1.114 174 S HN 0.626 nan 8.310 nan 0.000 0.468 175 M N 1.508 121.212 119.600 0.174 0.000 2.484 175 M HA 0.694 5.174 4.480 -0.000 0.000 0.289 175 M C -1.472 174.825 176.300 -0.005 0.000 1.206 175 M CA -0.375 54.837 55.300 -0.147 0.000 0.892 175 M CB 2.143 34.353 32.600 -0.649 0.000 1.712 175 M HN 0.533 nan 8.290 nan 0.000 0.462 176 S N 1.800 117.493 115.700 -0.011 0.000 2.451 176 S HA 0.625 5.095 4.470 -0.000 0.000 0.301 176 S C -1.106 173.477 174.600 -0.027 0.000 1.116 176 S CA -0.405 57.847 58.200 0.086 0.000 1.093 176 S CB 1.401 64.709 63.200 0.180 0.000 1.017 176 S HN 0.715 nan 8.310 nan 0.000 0.482 177 S N 3.386 119.091 115.700 0.008 0.000 2.707 177 S HA 0.561 5.031 4.470 -0.000 0.000 0.312 177 S C -0.972 173.782 174.600 0.258 0.000 1.116 177 S CA -0.489 57.803 58.200 0.154 0.000 1.078 177 S CB 0.760 64.117 63.200 0.262 0.000 0.997 177 S HN 0.772 nan 8.310 nan 0.000 0.477 178 T N 5.035 119.653 114.554 0.107 0.000 2.770 178 T HA 0.421 4.771 4.350 -0.000 0.000 0.283 178 T C -0.740 173.823 174.700 -0.229 0.000 0.988 178 T CA -0.419 61.651 62.100 -0.051 0.000 0.957 178 T CB 0.991 69.817 68.868 -0.069 0.000 0.930 178 T HN 0.475 nan 8.240 nan 0.000 0.443 179 L N 4.396 125.287 121.223 -0.552 0.000 2.262 179 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 179 L C -0.257 176.373 176.870 -0.399 0.000 1.035 179 L CA 0.132 54.551 54.840 -0.702 0.000 0.820 179 L CB 0.607 41.860 42.059 -1.344 0.000 1.204 179 L HN 0.557 nan 8.230 nan 0.000 0.424 180 T N 6.607 121.013 114.554 -0.246 0.000 2.771 180 T HA 0.719 5.069 4.350 -0.000 0.000 0.281 180 T C -0.348 174.285 174.700 -0.111 0.000 0.982 180 T CA -0.283 61.718 62.100 -0.166 0.000 0.978 180 T CB 0.872 69.673 68.868 -0.111 0.000 0.930 180 T HN 0.434 nan 8.240 nan 0.000 0.447 181 L N 1.256 122.430 121.223 -0.082 0.000 2.250 181 L HA 0.785 5.125 4.340 -0.000 0.000 0.252 181 L C 0.758 177.630 176.870 0.003 0.000 1.054 181 L CA -1.315 53.518 54.840 -0.013 0.000 0.856 181 L CB 0.554 42.647 42.059 0.057 0.000 1.443 181 L HN 0.602 nan 8.230 nan 0.000 0.427 182 T N -3.453 111.126 114.554 0.042 0.000 2.849 182 T HA 0.272 4.622 4.350 -0.000 0.000 0.284 182 T C 0.876 175.631 174.700 0.092 0.000 1.004 182 T CA -0.303 61.824 62.100 0.046 0.000 1.021 182 T CB 1.101 69.996 68.868 0.045 0.000 1.013 182 T HN 0.738 nan 8.240 nan 0.000 0.527 183 K N 0.554 121.002 120.400 0.080 0.000 2.020 183 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 183 K C 1.594 178.289 176.600 0.159 0.000 1.050 183 K CA 2.306 58.672 56.287 0.131 0.000 0.929 183 K CB -0.459 32.094 32.500 0.088 0.000 0.714 183 K HN 0.680 nan 8.250 nan 0.000 0.443 184 D N 0.720 121.180 120.400 0.100 0.000 2.106 184 D HA -0.215 4.425 4.640 -0.000 0.000 0.191 184 D C 1.829 178.189 176.300 0.100 0.000 0.997 184 D CA 2.029 56.077 54.000 0.079 0.000 0.834 184 D CB -0.362 40.469 40.800 0.051 0.000 0.956 184 D HN 0.612 nan 8.370 nan 0.000 0.448 185 E N -0.417 119.863 120.200 0.133 0.000 2.208 185 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 185 E C 2.094 178.869 176.600 0.293 0.000 0.988 185 E CA 0.534 57.048 56.400 0.191 0.000 0.828 185 E CB -0.523 29.286 29.700 0.181 0.000 0.763 185 E HN 0.362 nan 8.360 nan 0.000 0.478 186 Y N 2.266 122.663 120.300 0.162 0.000 2.200 186 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 186 Y C 1.741 177.770 175.900 0.215 0.000 1.137 186 Y CA 1.683 59.902 58.100 0.198 0.000 1.163 186 Y CB 0.014 38.503 38.460 0.049 0.000 0.988 186 Y HN -0.065 nan 8.280 nan 0.000 0.518 187 E N -0.352 119.843 120.200 -0.008 0.000 2.418 187 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 187 E C 1.839 178.385 176.600 -0.091 0.000 1.026 187 E CA 0.277 56.619 56.400 -0.097 0.000 0.862 187 E CB 0.022 29.729 29.700 0.011 0.000 0.799 187 E HN 0.468 nan 8.360 nan 0.000 0.518 188 R N -0.346 120.117 120.500 -0.063 0.000 2.297 188 R HA 0.099 4.439 4.340 -0.000 0.000 0.197 188 R C 0.461 176.542 176.300 -0.365 0.000 0.943 188 R CA 0.399 56.383 56.100 -0.194 0.000 1.038 188 R CB 0.312 30.473 30.300 -0.231 0.000 0.957 188 R HN 0.135 nan 8.270 nan 0.000 0.484 189 H N -1.892 117.117 119.070 -0.103 0.000 2.907 189 H HA 0.203 4.759 4.556 -0.000 0.000 0.361 189 H C -0.004 175.229 175.328 -0.158 0.000 1.194 189 H CA -0.718 55.241 56.048 -0.149 0.000 1.152 189 H CB 1.969 31.594 29.762 -0.228 0.000 1.867 189 H HN -0.071 nan 8.280 nan 0.000 0.561 190 N N 0.076 118.742 118.700 -0.056 0.000 2.646 190 N HA -0.076 4.664 4.740 -0.000 0.000 0.214 190 N C -0.049 175.396 175.510 -0.109 0.000 1.042 190 N CA 0.283 53.300 53.050 -0.056 0.000 0.925 190 N CB 0.695 39.152 38.487 -0.049 0.000 1.383 190 N HN 0.442 nan 8.380 nan 0.000 0.439 191 S N 0.621 116.178 115.700 -0.238 0.000 2.461 191 S HA 0.362 4.832 4.470 -0.000 0.000 0.322 191 S C -1.200 173.154 174.600 -0.409 0.000 1.063 191 S CA -0.726 57.327 58.200 -0.245 0.000 1.120 191 S CB -0.073 63.044 63.200 -0.139 0.000 0.968 191 S HN 0.144 nan 8.310 nan 0.000 0.467 192 Y N 2.259 122.306 120.300 -0.422 0.000 2.327 192 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 192 Y C 0.903 176.745 175.900 -0.097 0.000 1.035 192 Y CA -0.452 57.493 58.100 -0.260 0.000 1.165 192 Y CB 1.794 40.044 38.460 -0.350 0.000 1.181 192 Y HN 0.588 nan 8.280 nan 0.000 0.494 193 T N 3.070 117.716 114.554 0.154 0.000 2.879 193 T HA 0.224 4.574 4.350 -0.000 0.000 0.290 193 T C -1.233 173.451 174.700 -0.027 0.000 0.993 193 T CA -0.552 61.589 62.100 0.068 0.000 0.975 193 T CB 0.834 69.697 68.868 -0.008 0.000 0.981 193 T HN 0.734 nan 8.240 nan 0.000 0.439 194 c N 4.285 122.754 118.600 -0.220 0.000 2.265 194 c HA 0.492 5.062 4.570 -0.000 0.000 0.332 194 c C 0.169 174.054 174.090 -0.342 0.000 1.248 194 c CA -0.369 55.626 56.329 -0.558 0.000 1.727 194 c CB -0.913 41.296 42.510 -0.503 0.000 2.348 194 c HN 0.820 nan 8.230 nan 0.000 0.519 195 E N 3.308 123.307 120.200 -0.336 0.000 2.165 195 E HA 0.599 4.949 4.350 -0.000 0.000 0.266 195 E C -0.864 175.618 176.600 -0.197 0.000 0.889 195 E CA -0.189 56.092 56.400 -0.198 0.000 0.756 195 E CB 1.844 31.465 29.700 -0.130 0.000 1.131 195 E HN 0.813 nan 8.360 nan 0.000 0.411 196 A N 2.921 125.646 122.820 -0.158 0.000 2.318 196 A HA 0.581 4.901 4.320 -0.000 0.000 0.317 196 A C -0.449 177.083 177.584 -0.087 0.000 1.159 196 A CA -0.569 51.380 52.037 -0.147 0.000 0.799 196 A CB 1.330 20.221 19.000 -0.182 0.000 1.194 196 A HN 0.460 nan 8.150 nan 0.000 0.479 197 T N 1.788 116.306 114.554 -0.060 0.000 2.797 197 T HA 0.653 5.003 4.350 -0.000 0.000 0.279 197 T C -0.771 173.950 174.700 0.034 0.000 0.991 197 T CA -0.063 62.028 62.100 -0.016 0.000 0.979 197 T CB 0.854 69.710 68.868 -0.020 0.000 0.943 197 T HN 0.820 nan 8.240 nan 0.000 0.444 198 H N 0.525 119.550 119.070 -0.076 0.000 3.079 198 H HA 0.361 4.917 4.556 -0.000 0.000 0.356 198 H C 0.839 176.151 175.328 -0.028 0.000 1.221 198 H CA -0.758 55.250 56.048 -0.066 0.000 1.185 198 H CB 1.503 31.202 29.762 -0.105 0.000 1.882 198 H HN 0.467 nan 8.280 nan 0.000 0.543 199 K N 0.851 120.983 120.400 -0.446 0.000 2.127 199 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 199 K C 1.327 177.910 176.600 -0.028 0.000 1.050 199 K CA 2.698 58.847 56.287 -0.230 0.000 0.929 199 K CB -0.641 31.680 32.500 -0.300 0.000 0.715 199 K HN 0.724 nan 8.250 nan 0.000 0.457 200 T N -1.859 112.784 114.554 0.147 0.000 3.139 200 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 200 T C 0.661 175.420 174.700 0.099 0.000 1.164 200 T CA 0.465 62.666 62.100 0.169 0.000 1.075 200 T CB -0.665 68.366 68.868 0.273 0.000 0.904 200 T HN 0.343 nan 8.240 nan 0.000 0.540 201 S N -0.569 115.171 115.700 0.068 0.000 2.607 201 S HA 0.575 5.045 4.470 -0.000 0.000 0.273 201 S C 0.639 175.248 174.600 0.016 0.000 1.148 201 S CA -0.141 58.082 58.200 0.038 0.000 0.833 201 S CB 1.762 64.984 63.200 0.037 0.000 1.130 201 S HN 0.244 nan 8.310 nan 0.000 0.470 202 T N -0.052 114.507 114.554 0.009 0.000 3.031 202 T HA 0.269 4.619 4.350 -0.000 0.000 0.236 202 T C 0.703 175.402 174.700 -0.003 0.000 1.005 202 T CA 0.483 62.584 62.100 0.001 0.000 1.230 202 T CB -1.051 67.818 68.868 0.001 0.000 0.913 202 T HN 0.675 nan 8.240 nan 0.000 0.419 203 S N 3.911 119.610 115.700 -0.002 0.000 2.528 203 S HA 0.440 4.910 4.470 -0.000 0.000 0.277 203 S C -2.406 172.188 174.600 -0.010 0.000 1.297 203 S CA -1.073 57.122 58.200 -0.007 0.000 1.052 203 S CB 0.420 63.615 63.200 -0.007 0.000 0.917 203 S HN 0.332 nan 8.310 nan 0.000 0.492 204 P HA 0.129 nan 4.420 nan 0.000 0.270 204 P C -0.327 176.953 177.300 -0.033 0.000 1.227 204 P CA -0.468 62.615 63.100 -0.028 0.000 0.788 204 P CB 0.308 31.984 31.700 -0.039 0.000 0.926 205 I N 1.378 121.921 120.570 -0.046 0.000 2.304 205 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 205 I C -1.074 174.999 176.117 -0.074 0.000 1.018 205 I CA -0.383 60.886 61.300 -0.051 0.000 1.260 205 I CB 0.555 38.524 38.000 -0.052 0.000 1.390 205 I HN -0.076 nan 8.210 nan 0.000 0.475 206 V N 7.126 127.005 119.914 -0.060 0.000 2.459 206 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 206 V C -0.164 175.898 176.094 -0.053 0.000 1.029 206 V CA -0.661 61.600 62.300 -0.066 0.000 0.874 206 V CB 1.492 33.287 31.823 -0.046 0.000 0.985 206 V HN 0.621 nan 8.190 nan 0.000 0.438 207 K N 2.369 122.731 120.400 -0.064 0.000 2.427 207 K HA 0.832 5.152 4.320 -0.000 0.000 0.252 207 K C -0.867 175.747 176.600 0.024 0.000 0.931 207 K CA -0.242 56.031 56.287 -0.024 0.000 0.793 207 K CB 2.283 34.757 32.500 -0.042 0.000 1.211 207 K HN 0.884 nan 8.250 nan 0.000 0.426 208 S N 1.472 117.224 115.700 0.086 0.000 2.638 208 S HA 0.825 5.295 4.470 -0.000 0.000 0.274 208 S C -1.345 173.430 174.600 0.292 0.000 1.157 208 S CA -1.041 57.249 58.200 0.150 0.000 0.826 208 S CB 1.024 64.256 63.200 0.053 0.000 1.139 208 S HN 0.503 nan 8.310 nan 0.000 0.474 209 F N -1.227 118.791 119.950 0.115 0.000 2.686 209 F HA 0.758 5.285 4.527 0.000 0.000 0.311 209 F C -1.804 174.096 175.800 0.165 0.000 1.128 209 F CA -0.963 57.104 58.000 0.112 0.000 0.946 209 F CB 0.980 40.036 39.000 0.093 0.000 1.336 209 F HN 0.406 nan 8.300 nan 0.000 0.457 210 N N 1.412 120.221 118.700 0.181 0.000 2.342 210 N HA 0.360 5.100 4.740 -0.000 0.000 0.293 210 N C 0.362 176.003 175.510 0.219 0.000 1.026 210 N CA -0.806 52.295 53.050 0.086 0.000 0.857 210 N CB 2.365 40.901 38.487 0.082 0.000 1.256 210 N HN 0.762 nan 8.380 nan 0.000 0.484 211 R N 0.924 121.526 120.500 0.169 0.000 2.148 211 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 211 R C 0.868 177.250 176.300 0.137 0.000 1.103 211 R CA 0.842 57.070 56.100 0.214 0.000 0.983 211 R CB -0.311 30.034 30.300 0.074 0.000 0.874 211 R HN 0.505 nan 8.270 nan 0.000 0.451 212 N N 1.658 120.409 118.700 0.084 0.000 2.575 212 N HA -0.116 4.624 4.740 -0.000 0.000 0.192 212 N C -0.740 174.816 175.510 0.077 0.000 1.200 212 N CA 0.421 53.508 53.050 0.062 0.000 0.897 212 N CB 0.105 38.612 38.487 0.033 0.000 0.990 212 N HN 0.079 nan 8.380 nan 0.000 0.449 213 E N -0.322 119.949 120.200 0.118 0.000 4.167 213 E HA -0.141 4.209 4.350 -0.000 0.000 0.171 213 E C -0.310 176.348 176.600 0.097 0.000 1.429 213 E CA 0.160 56.631 56.400 0.119 0.000 0.966 213 E CB -2.068 27.681 29.700 0.083 0.000 1.061 213 E HN 0.526 nan 8.360 nan 0.000 0.379 214 C N 0.000 119.374 119.300 0.124 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.077 59.018 0.099 0.000 1.963 214 C CB 0.000 27.809 27.740 0.115 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568