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 1pov_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVMNTPGS NQYLTADNFQ SPCALPEFDV TPPIDIPGEV KNMMELAEID DATA SEQUENCE TMIPFDLSAT KKNTMEMYRV RLSDKPHTDD PILCLSLSPA SDPRLSHTML DATA SEQUENCE GEILNYYTHW AGSLKFTFLF CGSMMATGKL LVSYAPPGAD PPKKRKEAML DATA SEQUENCE GTHVIWDIGL QSSCTMVVPW ISNTTYRQTI DDSFTEGGYI SVFYQTRIVV DATA SEQUENCE PLSTPREMDI LGFVSACNDF SVRLLRDTTH IEQKALAQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 L N 4.375 125.595 121.223 -0.007 0.000 2.562 2 L HA 0.452 4.792 4.340 0.000 0.000 0.271 2 L C -1.531 175.335 176.870 -0.007 0.000 1.167 2 L CA -1.032 53.804 54.840 -0.006 0.000 0.917 2 L CB 0.107 42.162 42.059 -0.007 0.000 1.187 2 L HN 0.276 nan 8.230 nan 0.000 0.482 3 P HA 0.165 nan 4.420 nan 0.000 0.270 3 P C -0.910 176.386 177.300 -0.006 0.000 1.242 3 P CA -0.084 63.013 63.100 -0.006 0.000 0.768 3 P CB 0.587 32.285 31.700 -0.004 0.000 0.820 4 V N 0.778 120.687 119.914 -0.008 0.000 2.960 4 V HA 0.753 4.873 4.120 0.000 0.000 0.315 4 V C -0.550 175.539 176.094 -0.008 0.000 1.087 4 V CA -1.159 61.136 62.300 -0.009 0.000 0.982 4 V CB 2.584 34.399 31.823 -0.013 0.000 1.039 4 V HN 0.473 nan 8.190 nan 0.000 0.437 5 M N 3.131 122.727 119.600 -0.008 0.000 2.165 5 M HA 0.548 5.028 4.480 0.000 0.000 0.283 5 M C -1.311 174.984 176.300 -0.007 0.000 0.978 5 M CA -0.388 54.909 55.300 -0.006 0.000 0.948 5 M CB 1.407 34.004 32.600 -0.004 0.000 1.599 5 M HN 0.964 nan 8.290 nan 0.000 0.450 6 N N 2.400 121.095 118.700 -0.008 0.000 2.483 6 N HA 0.215 4.955 4.740 0.000 0.000 0.264 6 N C -0.249 175.259 175.510 -0.003 0.000 1.197 6 N CA 0.201 53.246 53.050 -0.008 0.000 0.927 6 N CB 1.001 39.483 38.487 -0.008 0.000 1.065 6 N HN 0.586 nan 8.380 nan 0.000 0.461 7 T N -1.084 113.468 114.554 -0.002 0.000 2.943 7 T HA 0.513 4.863 4.350 0.000 0.000 0.284 7 T C -2.538 172.167 174.700 0.007 0.000 1.015 7 T CA -2.167 59.936 62.100 0.004 0.000 1.042 7 T CB 1.064 69.936 68.868 0.006 0.000 1.055 7 T HN 0.162 nan 8.240 nan 0.000 0.500 8 P HA 0.294 nan 4.420 nan 0.000 0.265 8 P C 1.103 178.416 177.300 0.021 0.000 1.187 8 P CA 1.007 64.116 63.100 0.014 0.000 0.766 8 P CB 0.112 31.819 31.700 0.013 0.000 0.820 9 G N 1.339 110.154 108.800 0.025 0.000 2.284 9 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 9 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 9 G C 0.359 175.283 174.900 0.039 0.000 1.009 9 G CA -0.022 45.101 45.100 0.039 0.000 0.625 9 G HN 0.632 nan 8.290 nan 0.000 0.501 10 S N 1.644 117.357 115.700 0.021 0.000 2.593 10 S HA 0.316 4.786 4.470 0.000 0.000 0.300 10 S C 1.258 175.868 174.600 0.017 0.000 1.267 10 S CA 0.835 59.039 58.200 0.008 0.000 1.065 10 S CB 0.331 63.530 63.200 -0.002 0.000 0.807 10 S HN 0.679 nan 8.310 nan 0.000 0.499 11 N N -0.096 118.613 118.700 0.014 0.000 2.936 11 N HA -0.181 4.559 4.740 0.000 0.000 0.236 11 N C 0.162 175.709 175.510 0.061 0.000 0.930 11 N CA 1.403 54.468 53.050 0.026 0.000 0.966 11 N CB -0.923 37.574 38.487 0.017 0.000 1.090 11 N HN 0.948 nan 8.380 nan 0.000 0.592 12 Q N -0.016 119.832 119.800 0.080 0.000 2.312 12 Q HA 0.257 4.597 4.340 0.000 0.000 0.236 12 Q C -0.721 175.401 176.000 0.204 0.000 0.965 12 Q CA -0.317 55.553 55.803 0.112 0.000 0.894 12 Q CB 0.815 29.601 28.738 0.081 0.000 1.225 12 Q HN 0.250 nan 8.270 nan 0.000 0.478 13 Y N 3.333 123.660 120.300 0.044 0.000 2.575 13 Y HA 0.340 4.890 4.550 0.000 0.000 0.326 13 Y C -1.755 174.170 175.900 0.040 0.000 0.979 13 Y CA -1.918 56.213 58.100 0.052 0.000 1.286 13 Y CB 0.749 39.231 38.460 0.037 0.000 1.093 13 Y HN 0.702 nan 8.280 nan 0.000 0.501 14 L N 6.844 128.013 121.223 -0.091 0.000 2.278 14 L HA 0.296 4.636 4.340 0.000 0.000 0.287 14 L C 1.312 177.955 176.870 -0.378 0.000 1.072 14 L CA 0.529 55.219 54.840 -0.250 0.000 0.819 14 L CB 0.713 42.730 42.059 -0.071 0.000 1.176 14 L HN 0.771 nan 8.230 nan 0.000 0.435 15 T N 1.202 115.412 114.554 -0.574 0.000 2.946 15 T HA -0.090 4.260 4.350 0.000 0.000 0.271 15 T C 1.161 175.796 174.700 -0.109 0.000 1.104 15 T CA 0.980 62.868 62.100 -0.354 0.000 1.114 15 T CB -0.259 68.447 68.868 -0.270 0.000 0.867 15 T HN 0.670 nan 8.240 nan 0.000 0.513 16 A N 1.885 124.633 122.820 -0.120 0.000 2.379 16 A HA 0.318 4.638 4.320 0.000 0.000 0.236 16 A C 0.657 178.172 177.584 -0.115 0.000 1.272 16 A CA -0.135 51.846 52.037 -0.092 0.000 0.886 16 A CB -0.381 18.564 19.000 -0.092 0.000 0.962 16 A HN 0.736 nan 8.150 nan 0.000 0.504 17 D N -0.536 119.791 120.400 -0.121 0.000 2.363 17 D HA 0.134 4.774 4.640 0.000 0.000 0.240 17 D C -0.286 175.819 176.300 -0.326 0.000 1.236 17 D CA -0.335 53.500 54.000 -0.275 0.000 0.927 17 D CB 0.347 40.990 40.800 -0.261 0.000 1.150 17 D HN 0.012 nan 8.370 nan 0.000 0.458 18 N N 0.040 118.376 118.700 -0.606 0.000 2.750 18 N HA 0.224 4.964 4.740 0.000 0.000 0.253 18 N C -2.056 173.203 175.510 -0.418 0.000 1.408 18 N CA -0.526 52.288 53.050 -0.394 0.000 0.780 18 N CB -0.266 38.077 38.487 -0.240 0.000 1.191 18 N HN 0.222 nan 8.380 nan 0.000 0.511 19 F N -0.227 119.737 119.950 0.024 0.000 2.575 19 F HA 0.525 5.052 4.527 0.000 0.000 0.330 19 F C 1.002 176.806 175.800 0.007 0.000 1.056 19 F CA -0.765 57.245 58.000 0.016 0.000 0.964 19 F CB 1.021 40.032 39.000 0.018 0.000 1.258 19 F HN 0.070 nan 8.300 nan 0.000 0.484 20 Q N 0.492 120.434 119.800 0.236 0.000 2.368 20 Q HA 0.598 4.938 4.340 0.000 0.000 0.237 20 Q C -0.802 175.249 176.000 0.085 0.000 0.987 20 Q CA -0.421 55.450 55.803 0.115 0.000 0.896 20 Q CB 1.321 30.104 28.738 0.075 0.000 1.241 20 Q HN 0.725 nan 8.270 nan 0.000 0.485 21 S N -0.107 115.620 115.700 0.046 0.000 2.556 21 S HA 0.603 5.073 4.470 0.000 0.000 0.271 21 S C -2.693 171.911 174.600 0.006 0.000 1.135 21 S CA -1.466 56.746 58.200 0.020 0.000 0.858 21 S CB 0.684 63.892 63.200 0.013 0.000 1.114 21 S HN 0.444 nan 8.310 nan 0.000 0.468 22 P HA 0.257 nan 4.420 nan 0.000 0.266 22 P C -0.557 176.737 177.300 -0.009 0.000 1.195 22 P CA -0.362 62.735 63.100 -0.006 0.000 0.768 22 P CB 0.024 31.718 31.700 -0.010 0.000 0.838 23 C N 2.566 121.863 119.300 -0.005 0.000 2.482 23 C HA 0.455 4.915 4.460 0.000 0.000 0.378 23 C C 1.798 176.782 174.990 -0.011 0.000 1.284 23 C CA 0.173 59.185 59.018 -0.010 0.000 1.826 23 C CB -0.991 26.749 27.740 0.001 0.000 2.473 23 C HN 0.760 nan 8.230 nan 0.000 0.562 24 A N 5.261 128.066 122.820 -0.024 0.000 2.119 24 A HA 0.176 4.496 4.320 0.000 0.000 0.217 24 A C 0.882 178.460 177.584 -0.011 0.000 1.153 24 A CA 0.978 53.002 52.037 -0.022 0.000 0.692 24 A CB -0.129 18.851 19.000 -0.034 0.000 0.799 24 A HN 0.838 nan 8.150 nan 0.000 0.458 25 L N 1.411 122.625 121.223 -0.013 0.000 2.556 25 L HA 0.277 4.617 4.340 0.000 0.000 0.243 25 L C -2.648 174.273 176.870 0.086 0.000 1.331 25 L CA -1.855 53.002 54.840 0.028 0.000 0.927 25 L CB 1.082 43.118 42.059 -0.039 0.000 1.219 25 L HN 0.036 nan 8.230 nan 0.000 0.490 26 P HA 0.018 nan 4.420 nan 0.000 0.267 26 P C 0.394 177.752 177.300 0.096 0.000 1.200 26 P CA 0.345 63.486 63.100 0.070 0.000 0.772 26 P CB 0.610 32.335 31.700 0.043 0.000 0.855 27 E N -0.877 119.374 120.200 0.084 0.000 3.426 27 E HA -0.269 4.081 4.350 0.000 0.000 0.291 27 E C -0.021 176.634 176.600 0.091 0.000 0.898 27 E CA 0.650 57.092 56.400 0.070 0.000 0.970 27 E CB -2.115 27.606 29.700 0.035 0.000 1.489 27 E HN 0.540 nan 8.360 nan 0.000 0.461 28 F N 2.123 122.072 119.950 -0.002 0.000 2.569 28 F HA 0.010 4.538 4.527 0.000 0.000 0.395 28 F C 0.836 176.635 175.800 -0.002 0.000 1.028 28 F CA 0.268 58.267 58.000 -0.002 0.000 1.158 28 F CB 0.368 39.367 39.000 -0.002 0.000 1.023 28 F HN -0.219 nan 8.300 nan 0.000 0.547 29 D N 6.196 126.344 120.400 -0.420 0.000 2.402 29 D HA 0.129 4.769 4.640 0.000 0.000 0.235 29 D C -0.431 175.736 176.300 -0.220 0.000 1.226 29 D CA -0.119 53.734 54.000 -0.246 0.000 0.918 29 D CB 0.413 41.074 40.800 -0.233 0.000 1.043 29 D HN 0.293 nan 8.370 nan 0.000 0.506 30 V N 3.790 123.763 119.914 0.099 0.000 2.694 30 V HA -0.048 4.072 4.120 0.000 0.000 0.306 30 V C 0.935 177.080 176.094 0.084 0.000 1.054 30 V CA 0.382 62.805 62.300 0.205 0.000 1.161 30 V CB 0.984 32.923 31.823 0.194 0.000 0.916 30 V HN 0.580 nan 8.190 nan 0.000 0.490 31 T N 8.353 122.971 114.554 0.107 0.000 2.817 31 T HA 0.172 4.522 4.350 0.000 0.000 0.295 31 T C -1.938 172.789 174.700 0.044 0.000 0.958 31 T CA -0.555 61.578 62.100 0.054 0.000 1.157 31 T CB 0.446 69.348 68.868 0.056 0.000 0.898 31 T HN 0.621 nan 8.240 nan 0.000 0.536 32 P HA 0.174 nan 4.420 nan 0.000 0.266 32 P C -2.382 174.928 177.300 0.017 0.000 1.193 32 P CA -1.130 61.981 63.100 0.019 0.000 0.770 32 P CB -0.511 31.195 31.700 0.009 0.000 0.836 33 P HA 0.262 nan 4.420 nan 0.000 0.275 33 P C -0.157 177.147 177.300 0.006 0.000 1.228 33 P CA -0.103 63.004 63.100 0.010 0.000 0.786 33 P CB 0.423 32.128 31.700 0.008 0.000 0.927 34 I N -2.236 118.337 120.570 0.005 0.000 2.910 34 I HA 0.468 4.638 4.170 0.000 0.000 0.310 34 I C -0.139 175.978 176.117 0.000 0.000 1.043 34 I CA -1.044 60.257 61.300 0.002 0.000 1.053 34 I CB 1.704 39.706 38.000 0.002 0.000 1.242 34 I HN 0.002 nan 8.210 nan 0.000 0.452 35 D N 3.985 124.384 120.400 -0.001 0.000 2.600 35 D HA 0.279 4.919 4.640 0.000 0.000 0.226 35 D C 0.180 176.478 176.300 -0.004 0.000 1.119 35 D CA -0.085 53.913 54.000 -0.003 0.000 1.051 35 D CB -0.481 40.317 40.800 -0.004 0.000 1.106 35 D HN 0.384 nan 8.370 nan 0.000 0.491 36 I N 3.204 123.771 120.570 -0.004 0.000 2.598 36 I HA 0.068 4.238 4.170 0.000 0.000 0.284 36 I C -1.396 174.717 176.117 -0.007 0.000 1.140 36 I CA -1.556 59.741 61.300 -0.005 0.000 1.420 36 I CB 0.147 38.144 38.000 -0.005 0.000 1.387 36 I HN 0.136 nan 8.210 nan 0.000 0.553 37 P HA 0.086 nan 4.420 nan 0.000 0.267 37 P C 0.598 177.891 177.300 -0.012 0.000 1.200 37 P CA 0.176 63.270 63.100 -0.010 0.000 0.772 37 P CB 0.584 32.278 31.700 -0.010 0.000 0.855 38 G N 0.523 109.315 108.800 -0.014 0.000 2.171 38 G HA2 -0.236 3.724 3.960 0.000 0.000 0.238 38 G HA3 -0.236 3.724 3.960 0.000 0.000 0.238 38 G C -0.001 174.889 174.900 -0.017 0.000 1.039 38 G CA -0.100 44.990 45.100 -0.017 0.000 0.759 38 G HN 0.741 nan 8.290 nan 0.000 0.501 39 E N -0.029 120.162 120.200 -0.016 0.000 2.376 39 E HA 0.409 4.759 4.350 0.000 0.000 0.266 39 E C 0.329 176.918 176.600 -0.018 0.000 1.009 39 E CA -0.398 55.993 56.400 -0.016 0.000 0.902 39 E CB 0.717 30.409 29.700 -0.013 0.000 0.972 39 E HN 0.169 nan 8.360 nan 0.000 0.439 40 V N 5.595 125.497 119.914 -0.019 0.000 2.435 40 V HA 0.174 4.294 4.120 0.000 0.000 0.290 40 V C 0.668 176.750 176.094 -0.019 0.000 1.030 40 V CA -0.395 61.892 62.300 -0.022 0.000 0.881 40 V CB 1.597 33.405 31.823 -0.025 0.000 0.983 40 V HN 0.785 nan 8.190 nan 0.000 0.445 41 K N 2.226 122.615 120.400 -0.019 0.000 2.367 41 K HA 0.251 4.571 4.320 0.000 0.000 0.195 41 K C 0.464 177.055 176.600 -0.015 0.000 1.060 41 K CA 0.150 56.427 56.287 -0.016 0.000 1.022 41 K CB 0.424 32.915 32.500 -0.015 0.000 0.894 41 K HN 0.610 nan 8.250 nan 0.000 0.540 42 N N 0.295 118.984 118.700 -0.018 0.000 2.369 42 N HA 0.091 4.831 4.740 0.000 0.000 0.287 42 N C 0.433 175.930 175.510 -0.021 0.000 1.067 42 N CA -0.114 52.925 53.050 -0.017 0.000 0.888 42 N CB 1.383 39.859 38.487 -0.019 0.000 1.616 42 N HN -0.209 nan 8.380 nan 0.000 0.482 43 M N 1.802 121.395 119.600 -0.011 0.000 2.260 43 M HA -0.108 4.372 4.480 0.000 0.000 0.261 43 M C 1.739 178.018 176.300 -0.034 0.000 1.066 43 M CA 1.264 56.559 55.300 -0.010 0.000 1.082 43 M CB -0.611 32.012 32.600 0.038 0.000 1.388 43 M HN 0.594 nan 8.290 nan 0.000 0.419 44 M N -0.139 119.434 119.600 -0.045 0.000 2.213 44 M HA -0.151 4.329 4.480 0.000 0.000 0.263 44 M C 1.862 178.119 176.300 -0.073 0.000 1.062 44 M CA 1.349 56.615 55.300 -0.057 0.000 1.105 44 M CB -1.143 31.442 32.600 -0.024 0.000 1.385 44 M HN 0.348 nan 8.290 nan 0.000 0.417 45 E N 0.070 120.237 120.200 -0.055 0.000 2.130 45 E HA -0.200 4.150 4.350 0.000 0.000 0.196 45 E C 2.072 178.629 176.600 -0.073 0.000 0.998 45 E CA 1.093 57.458 56.400 -0.059 0.000 0.806 45 E CB -0.137 29.536 29.700 -0.044 0.000 0.738 45 E HN 0.479 nan 8.360 nan 0.000 0.459 46 L N -0.020 121.161 121.223 -0.069 0.000 2.095 46 L HA -0.053 4.287 4.340 0.000 0.000 0.204 46 L C 2.575 179.381 176.870 -0.106 0.000 1.080 46 L CA 0.735 55.532 54.840 -0.073 0.000 0.759 46 L CB -0.488 41.540 42.059 -0.052 0.000 0.914 46 L HN 0.122 nan 8.230 nan 0.000 0.439 47 A N 0.037 122.777 122.820 -0.134 0.000 2.076 47 A HA -0.206 4.114 4.320 0.000 0.000 0.220 47 A C 2.030 179.451 177.584 -0.272 0.000 1.160 47 A CA 1.490 53.395 52.037 -0.220 0.000 0.653 47 A CB -0.420 18.410 19.000 -0.284 0.000 0.801 47 A HN 0.485 nan 8.150 nan 0.000 0.455 48 E N -0.825 119.249 120.200 -0.210 0.000 2.481 48 E HA 0.105 4.455 4.350 0.000 0.000 0.195 48 E C -0.331 176.173 176.600 -0.159 0.000 1.047 48 E CA -0.197 56.088 56.400 -0.193 0.000 0.867 48 E CB 0.002 29.618 29.700 -0.140 0.000 0.858 48 E HN 0.633 nan 8.360 nan 0.000 0.513 49 I N 2.660 123.147 120.570 -0.139 0.000 2.396 49 I HA -0.022 4.148 4.170 0.000 0.000 0.289 49 I C 0.213 176.257 176.117 -0.122 0.000 1.056 49 I CA -0.221 61.009 61.300 -0.117 0.000 1.365 49 I CB 0.613 38.559 38.000 -0.089 0.000 1.407 49 I HN -0.163 nan 8.210 nan 0.000 0.509 50 D N 6.117 126.443 120.400 -0.123 0.000 2.389 50 D HA 0.050 4.690 4.640 0.000 0.000 0.263 50 D C 0.315 176.632 176.300 0.027 0.000 1.255 50 D CA 0.445 54.391 54.000 -0.090 0.000 0.914 50 D CB 0.702 41.405 40.800 -0.161 0.000 1.116 50 D HN 0.546 nan 8.370 nan 0.000 0.502 51 T N -0.328 114.257 114.554 0.052 0.000 2.932 51 T HA 0.505 4.855 4.350 0.000 0.000 0.289 51 T C 0.237 174.975 174.700 0.064 0.000 1.039 51 T CA -1.029 61.126 62.100 0.092 0.000 1.024 51 T CB 1.916 70.777 68.868 -0.011 0.000 1.090 51 T HN 0.211 nan 8.240 nan 0.000 0.496 52 M N 2.350 121.884 119.600 -0.109 0.000 2.200 52 M HA 0.385 4.865 4.480 0.000 0.000 0.355 52 M C -0.678 175.466 176.300 -0.260 0.000 1.283 52 M CA -0.545 54.447 55.300 -0.513 0.000 1.124 52 M CB 0.089 32.274 32.600 -0.692 0.000 1.625 52 M HN 0.578 nan 8.290 nan 0.000 0.463 53 I N 8.151 128.519 120.570 -0.337 0.000 2.416 53 I HA 0.177 4.347 4.170 0.000 0.000 0.288 53 I C -1.731 174.278 176.117 -0.180 0.000 1.051 53 I CA -1.836 59.250 61.300 -0.356 0.000 1.375 53 I CB 0.574 38.039 38.000 -0.892 0.000 1.407 53 I HN 0.497 nan 8.210 nan 0.000 0.516 54 P HA 0.062 nan 4.420 nan 0.000 0.232 54 P C 0.596 177.796 177.300 -0.166 0.000 1.738 54 P CA 0.062 62.987 63.100 -0.291 0.000 0.948 54 P CB -0.311 31.186 31.700 -0.337 0.000 1.943 55 F N 0.166 120.108 119.950 -0.013 0.000 2.091 55 F HA -0.179 4.348 4.527 0.000 0.000 0.299 55 F C 1.539 177.331 175.800 -0.014 0.000 1.103 55 F CA 1.615 59.624 58.000 0.014 0.000 1.228 55 F CB -0.651 38.381 39.000 0.054 0.000 0.984 55 F HN 0.098 nan 8.300 nan 0.000 0.477 56 D N 0.709 121.212 120.400 0.172 0.000 2.631 56 D HA 0.138 4.778 4.640 0.000 0.000 0.227 56 D C 0.280 176.580 176.300 0.000 0.000 1.146 56 D CA 0.091 54.135 54.000 0.074 0.000 1.009 56 D CB -0.281 40.551 40.800 0.053 0.000 1.057 56 D HN 0.158 nan 8.370 nan 0.000 0.509 57 L N 1.728 122.950 121.223 -0.002 0.000 2.855 57 L HA 0.038 4.379 4.340 0.000 0.000 0.245 57 L C 1.115 177.973 176.870 -0.020 0.000 1.276 57 L CA -0.213 54.606 54.840 -0.035 0.000 1.118 57 L CB -0.571 41.469 42.059 -0.031 0.000 1.444 57 L HN 0.175 nan 8.230 nan 0.000 0.440 58 S N -0.201 115.491 115.700 -0.012 0.000 2.568 58 S HA 0.183 4.653 4.470 0.000 0.000 0.282 58 S C 1.651 176.240 174.600 -0.017 0.000 1.338 58 S CA 0.029 58.224 58.200 -0.008 0.000 1.045 58 S CB 1.604 64.802 63.200 -0.004 0.000 0.873 58 S HN 0.385 nan 8.310 nan 0.000 0.516 59 A N 3.255 126.067 122.820 -0.013 0.000 1.929 59 A HA -0.206 4.114 4.320 0.000 0.000 0.221 59 A C 2.492 180.065 177.584 -0.018 0.000 1.211 59 A CA 2.901 54.928 52.037 -0.015 0.000 0.657 59 A CB -2.119 16.875 19.000 -0.010 0.000 0.827 59 A HN 1.453 nan 8.150 nan 0.000 0.462 60 T N -2.189 112.355 114.554 -0.015 0.000 3.054 60 T HA 0.044 4.394 4.350 0.000 0.000 0.259 60 T C 1.417 176.105 174.700 -0.020 0.000 1.092 60 T CA 1.190 63.281 62.100 -0.015 0.000 1.121 60 T CB -0.183 68.679 68.868 -0.010 0.000 0.912 60 T HN 0.734 nan 8.240 nan 0.000 0.489 61 K N 1.330 121.715 120.400 -0.025 0.000 2.374 61 K HA 0.269 4.589 4.320 0.000 0.000 0.202 61 K C 0.707 177.272 176.600 -0.059 0.000 1.040 61 K CA -0.646 55.622 56.287 -0.033 0.000 1.085 61 K CB 0.103 32.588 32.500 -0.024 0.000 0.873 61 K HN 0.435 nan 8.250 nan 0.000 0.539 62 K N 1.559 121.921 120.400 -0.063 0.000 2.286 62 K HA 0.046 4.366 4.320 0.000 0.000 0.256 62 K C -0.270 176.275 176.600 -0.093 0.000 0.999 62 K CA -0.187 56.044 56.287 -0.093 0.000 0.908 62 K CB 0.030 32.483 32.500 -0.078 0.000 0.981 62 K HN -0.001 nan 8.250 nan 0.000 0.500 63 N N 0.028 118.656 118.700 -0.121 0.000 2.708 63 N HA -0.185 4.555 4.740 0.000 0.000 0.249 63 N C -0.832 174.638 175.510 -0.067 0.000 1.097 63 N CA 1.772 54.763 53.050 -0.098 0.000 0.710 63 N CB -1.468 36.972 38.487 -0.078 0.000 1.032 63 N HN 0.960 nan 8.380 nan 0.000 0.551 64 T N -4.863 109.645 114.554 -0.077 0.000 2.864 64 T HA 0.472 4.822 4.350 0.000 0.000 0.299 64 T C 1.210 175.900 174.700 -0.016 0.000 1.166 64 T CA -0.889 61.191 62.100 -0.033 0.000 1.007 64 T CB 1.425 70.279 68.868 -0.024 0.000 1.219 64 T HN -0.161 nan 8.240 nan 0.000 0.506 65 M N 0.822 120.453 119.600 0.051 0.000 2.530 65 M HA -0.034 4.446 4.480 0.000 0.000 0.261 65 M C 1.664 178.044 176.300 0.133 0.000 1.067 65 M CA 1.137 56.522 55.300 0.141 0.000 1.071 65 M CB -0.975 31.692 32.600 0.111 0.000 1.405 65 M HN 0.720 nan 8.290 nan 0.000 0.478 66 E N 0.340 120.566 120.200 0.042 0.000 2.152 66 E HA -0.146 4.204 4.350 0.000 0.000 0.192 66 E C 1.923 178.517 176.600 -0.010 0.000 0.983 66 E CA 1.101 57.517 56.400 0.027 0.000 0.818 66 E CB -0.425 29.278 29.700 0.004 0.000 0.758 66 E HN 0.690 nan 8.360 nan 0.000 0.467 67 M N -0.902 118.620 119.600 -0.129 0.000 2.337 67 M HA -0.159 4.321 4.480 0.000 0.000 0.261 67 M C 1.302 177.481 176.300 -0.202 0.000 1.067 67 M CA 1.569 56.739 55.300 -0.216 0.000 1.074 67 M CB -0.657 31.713 32.600 -0.384 0.000 1.395 67 M HN -0.051 nan 8.290 nan 0.000 0.431 68 Y N 1.236 121.549 120.300 0.022 0.000 2.544 68 Y HA 0.233 4.783 4.550 0.000 0.000 0.286 68 Y C 0.563 176.507 175.900 0.074 0.000 1.141 68 Y CA 0.239 58.352 58.100 0.021 0.000 1.299 68 Y CB -0.014 38.426 38.460 -0.033 0.000 1.030 68 Y HN 0.248 nan 8.280 nan 0.000 0.543 69 R N 0.358 120.972 120.500 0.190 0.000 2.229 69 R HA 0.438 4.778 4.340 0.000 0.000 0.332 69 R C -1.087 175.277 176.300 0.106 0.000 0.989 69 R CA -0.464 55.718 56.100 0.137 0.000 0.842 69 R CB 1.397 31.749 30.300 0.087 0.000 1.119 69 R HN -0.187 nan 8.270 nan 0.000 0.456 70 V N 4.315 124.284 119.914 0.092 0.000 2.368 70 V HA 0.210 4.330 4.120 0.000 0.000 0.266 70 V C 0.393 176.489 176.094 0.003 0.000 1.045 70 V CA -0.566 61.740 62.300 0.010 0.000 0.899 70 V CB 0.901 32.660 31.823 -0.105 0.000 1.006 70 V HN 0.562 nan 8.190 nan 0.000 0.470 71 R N 5.245 125.747 120.500 0.003 0.000 2.340 71 R HA 0.584 4.924 4.340 0.000 0.000 0.300 71 R C -0.865 175.453 176.300 0.029 0.000 1.069 71 R CA 0.076 56.183 56.100 0.011 0.000 0.984 71 R CB 0.372 30.680 30.300 0.014 0.000 1.003 71 R HN 0.705 nan 8.270 nan 0.000 0.459 72 L N 2.535 123.792 121.223 0.056 0.000 2.286 72 L HA 0.683 5.023 4.340 0.000 0.000 0.265 72 L C -0.269 176.684 176.870 0.138 0.000 1.012 72 L CA -1.011 53.916 54.840 0.144 0.000 0.818 72 L CB 2.140 44.309 42.059 0.184 0.000 1.337 72 L HN 0.894 nan 8.230 nan 0.000 0.438 73 S N -2.163 113.642 115.700 0.175 0.000 2.625 73 S HA 0.216 4.686 4.470 0.000 0.000 0.271 73 S C -0.325 174.289 174.600 0.023 0.000 1.161 73 S CA -0.666 57.580 58.200 0.077 0.000 0.820 73 S CB 1.661 64.877 63.200 0.027 0.000 1.137 73 S HN 0.751 nan 8.310 nan 0.000 0.470 74 D N 0.621 121.025 120.400 0.005 0.000 2.358 74 D HA -0.043 4.597 4.640 0.000 0.000 0.241 74 D C 0.522 176.776 176.300 -0.077 0.000 1.094 74 D CA -0.100 53.885 54.000 -0.024 0.000 0.907 74 D CB -0.578 40.221 40.800 -0.002 0.000 0.893 74 D HN 0.755 nan 8.370 nan 0.000 0.528 75 K N 0.513 120.843 120.400 -0.116 0.000 2.397 75 K HA 0.151 4.471 4.320 0.000 0.000 0.265 75 K C -2.261 174.227 176.600 -0.185 0.000 0.982 75 K CA -1.134 55.069 56.287 -0.141 0.000 0.931 75 K CB -0.322 32.089 32.500 -0.149 0.000 0.943 75 K HN -0.150 nan 8.250 nan 0.000 0.501 76 P HA -0.082 nan 4.420 nan 0.000 0.268 76 P C -0.800 176.417 177.300 -0.138 0.000 1.208 76 P CA 0.131 63.170 63.100 -0.100 0.000 0.777 76 P CB 0.242 31.906 31.700 -0.061 0.000 0.875 77 H N 0.608 119.596 119.070 -0.136 0.000 3.001 77 H HA 0.237 4.793 4.556 0.000 0.000 0.334 77 H C -0.130 175.154 175.328 -0.075 0.000 1.034 77 H CA 1.175 57.151 56.048 -0.120 0.000 1.420 77 H CB 0.090 29.819 29.762 -0.056 0.000 1.405 77 H HN 0.299 nan 8.280 nan 0.000 0.593 78 T N 3.113 117.131 114.554 -0.893 0.000 2.916 78 T HA 0.170 4.520 4.350 0.000 0.000 0.305 78 T C -0.048 174.335 174.700 -0.529 0.000 1.119 78 T CA -0.893 60.869 62.100 -0.564 0.000 1.008 78 T CB 1.104 69.836 68.868 -0.226 0.000 1.129 78 T HN 0.654 nan 8.240 nan 0.000 0.480 79 D N 1.976 122.272 120.400 -0.172 0.000 2.325 79 D HA 0.208 4.848 4.640 0.000 0.000 0.225 79 D C -0.149 176.288 176.300 0.229 0.000 1.096 79 D CA 0.092 54.119 54.000 0.046 0.000 0.844 79 D CB 0.243 41.061 40.800 0.031 0.000 0.925 79 D HN 0.483 nan 8.370 nan 0.000 0.513 80 D N 1.237 121.739 120.400 0.171 0.000 2.304 80 D HA 0.159 4.799 4.640 0.000 0.000 0.247 80 D C -2.207 174.153 176.300 0.101 0.000 1.089 80 D CA -1.524 52.583 54.000 0.179 0.000 0.910 80 D CB 1.003 41.839 40.800 0.059 0.000 1.199 80 D HN -0.020 nan 8.370 nan 0.000 0.426 81 P HA 0.116 nan 4.420 nan 0.000 0.267 81 P C 0.883 177.937 177.300 -0.410 0.000 1.205 81 P CA 0.009 62.722 63.100 -0.646 0.000 0.765 81 P CB 0.797 32.209 31.700 -0.481 0.000 0.828 82 I N 2.574 122.837 120.570 -0.511 0.000 2.286 82 I HA -0.119 4.051 4.170 0.000 0.000 0.245 82 I C 0.847 176.784 176.117 -0.299 0.000 1.104 82 I CA 1.385 62.475 61.300 -0.349 0.000 1.397 82 I CB -0.158 37.566 38.000 -0.461 0.000 1.072 82 I HN 0.323 nan 8.210 nan 0.000 0.417 83 L N -2.609 118.401 121.223 -0.354 0.000 2.549 83 L HA 0.531 4.871 4.340 0.000 0.000 0.259 83 L C -1.343 175.418 176.870 -0.182 0.000 0.934 83 L CA -0.860 53.836 54.840 -0.239 0.000 0.865 83 L CB 1.306 43.184 42.059 -0.302 0.000 1.352 83 L HN -0.280 nan 8.230 nan 0.000 0.410 84 C N 3.205 122.465 119.300 -0.066 0.000 2.379 84 C HA 0.916 5.376 4.460 0.000 0.000 0.323 84 C C -0.336 174.717 174.990 0.106 0.000 1.262 84 C CA -0.464 58.557 59.018 0.005 0.000 1.581 84 C CB 0.850 28.591 27.740 0.001 0.000 2.221 84 C HN 0.901 nan 8.230 nan 0.000 0.497 85 L N 2.834 124.152 121.223 0.158 0.000 2.445 85 L HA 0.664 5.004 4.340 0.000 0.000 0.262 85 L C -0.427 176.575 176.870 0.219 0.000 0.974 85 L CA 0.272 55.232 54.840 0.200 0.000 0.822 85 L CB 2.121 44.329 42.059 0.248 0.000 1.339 85 L HN 0.640 nan 8.230 nan 0.000 0.409 86 S N 3.915 119.739 115.700 0.206 0.000 2.508 86 S HA 0.470 4.940 4.470 0.000 0.000 0.284 86 S C -0.232 174.457 174.600 0.148 0.000 1.192 86 S CA -0.385 57.924 58.200 0.182 0.000 1.070 86 S CB 1.245 64.546 63.200 0.169 0.000 1.004 86 S HN 0.628 nan 8.310 nan 0.000 0.493 87 L N 4.204 125.504 121.223 0.129 0.000 2.376 87 L HA 0.216 4.556 4.340 0.000 0.000 0.250 87 L C -0.200 176.794 176.870 0.206 0.000 1.335 87 L CA 0.538 55.492 54.840 0.189 0.000 1.214 87 L CB -0.987 41.215 42.059 0.239 0.000 1.395 87 L HN 0.526 nan 8.230 nan 0.000 0.424 88 S N 3.594 119.388 115.700 0.158 0.000 2.060 88 S HA 0.310 4.780 4.470 0.000 0.000 0.156 88 S C -1.690 172.941 174.600 0.052 0.000 1.690 88 S CA -0.739 57.553 58.200 0.154 0.000 1.238 88 S CB 0.630 63.913 63.200 0.138 0.000 1.150 88 S HN 0.341 nan 8.310 nan 0.000 0.437 89 P HA -0.151 nan 4.420 nan 0.000 0.217 89 P C 1.140 178.341 177.300 -0.166 0.000 1.151 89 P CA 1.231 64.202 63.100 -0.215 0.000 0.849 89 P CB 0.212 31.586 31.700 -0.543 0.000 0.787 90 A N -0.711 122.035 122.820 -0.123 0.000 2.063 90 A HA 0.056 4.376 4.320 0.000 0.000 0.211 90 A C 2.156 179.734 177.584 -0.010 0.000 1.177 90 A CA 1.262 53.256 52.037 -0.072 0.000 0.759 90 A CB -0.684 18.301 19.000 -0.025 0.000 0.857 90 A HN 0.330 nan 8.150 nan 0.000 0.468 91 S N -1.003 114.720 115.700 0.038 0.000 2.506 91 S HA 0.058 4.528 4.470 0.000 0.000 0.219 91 S C 0.447 175.084 174.600 0.062 0.000 1.031 91 S CA 0.143 58.380 58.200 0.062 0.000 0.911 91 S CB -0.261 62.994 63.200 0.091 0.000 0.812 91 S HN 0.419 nan 8.310 nan 0.000 0.497 92 D N 3.668 124.105 120.400 0.062 0.000 2.383 92 D HA 0.171 4.811 4.640 0.000 0.000 0.252 92 D C -1.492 174.842 176.300 0.057 0.000 1.166 92 D CA -1.690 52.351 54.000 0.069 0.000 0.879 92 D CB 1.593 42.443 40.800 0.083 0.000 1.164 92 D HN 0.004 nan 8.370 nan 0.000 0.462 93 P HA -0.203 nan 4.420 nan 0.000 0.218 93 P C 1.044 178.382 177.300 0.063 0.000 1.154 93 P CA 1.486 64.628 63.100 0.070 0.000 0.872 93 P CB 0.189 31.921 31.700 0.053 0.000 0.790 94 R N -1.191 119.329 120.500 0.033 0.000 2.119 94 R HA 0.092 4.432 4.340 0.000 0.000 0.222 94 R C 2.459 178.728 176.300 -0.053 0.000 1.088 94 R CA 0.842 56.928 56.100 -0.023 0.000 0.984 94 R CB -0.541 29.748 30.300 -0.017 0.000 0.884 94 R HN 0.253 nan 8.270 nan 0.000 0.447 95 L N -0.126 121.088 121.223 -0.015 0.000 2.298 95 L HA 0.028 4.368 4.340 0.000 0.000 0.209 95 L C 2.435 179.282 176.870 -0.037 0.000 1.084 95 L CA 0.600 55.418 54.840 -0.037 0.000 0.816 95 L CB -0.321 41.729 42.059 -0.016 0.000 0.967 95 L HN 0.219 nan 8.230 nan 0.000 0.460 96 S N -0.845 114.845 115.700 -0.016 0.000 2.402 96 S HA -0.248 4.222 4.470 0.000 0.000 0.233 96 S C 1.693 176.232 174.600 -0.102 0.000 1.030 96 S CA 1.244 59.407 58.200 -0.061 0.000 1.003 96 S CB -0.485 62.685 63.200 -0.050 0.000 0.813 96 S HN 0.476 nan 8.310 nan 0.000 0.477 97 H N 1.672 120.798 119.070 0.093 0.000 2.586 97 H HA 0.248 4.804 4.556 0.000 0.000 0.273 97 H C 0.833 176.188 175.328 0.045 0.000 0.997 97 H CA 0.776 56.886 56.048 0.105 0.000 1.177 97 H CB -0.024 29.773 29.762 0.058 0.000 1.471 97 H HN 0.682 nan 8.280 nan 0.000 0.538 98 T N -2.178 112.421 114.554 0.074 0.000 2.813 98 T HA 0.005 4.355 4.350 0.000 0.000 0.297 98 T C 1.670 176.361 174.700 -0.015 0.000 1.036 98 T CA -0.456 61.649 62.100 0.008 0.000 1.044 98 T CB 1.370 70.196 68.868 -0.071 0.000 0.993 98 T HN -0.026 nan 8.240 nan 0.000 0.535 99 M N 1.178 120.759 119.600 -0.031 0.000 2.080 99 M HA -0.008 4.472 4.480 0.000 0.000 0.260 99 M C 1.844 178.097 176.300 -0.079 0.000 1.068 99 M CA 1.511 56.788 55.300 -0.038 0.000 1.109 99 M CB -1.298 31.274 32.600 -0.047 0.000 1.342 99 M HN 0.759 nan 8.290 nan 0.000 0.405 100 L N -0.144 120.995 121.223 -0.140 0.000 1.989 100 L HA -0.041 4.299 4.340 0.000 0.000 0.211 100 L C 2.199 178.967 176.870 -0.170 0.000 1.071 100 L CA 2.482 57.198 54.840 -0.207 0.000 0.749 100 L CB -1.537 40.336 42.059 -0.309 0.000 0.890 100 L HN 0.392 nan 8.230 nan 0.000 0.431 101 G N -1.239 107.468 108.800 -0.154 0.000 2.418 101 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 101 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 101 G C 1.440 176.237 174.900 -0.171 0.000 1.158 101 G CA 0.696 45.705 45.100 -0.152 0.000 0.771 101 G HN 0.454 nan 8.290 nan 0.000 0.545 102 E N 0.439 120.561 120.200 -0.130 0.000 2.051 102 E HA -0.088 4.262 4.350 0.000 0.000 0.192 102 E C 2.599 179.190 176.600 -0.015 0.000 0.991 102 E CA 0.634 56.952 56.400 -0.137 0.000 0.799 102 E CB -0.258 29.445 29.700 0.005 0.000 0.748 102 E HN 0.515 nan 8.360 nan 0.000 0.449 103 I N 0.978 121.583 120.570 0.058 0.000 2.226 103 I HA -0.257 3.913 4.170 0.000 0.000 0.245 103 I C 2.453 178.702 176.117 0.221 0.000 1.100 103 I CA 0.694 62.102 61.300 0.180 0.000 1.374 103 I CB -0.188 37.863 38.000 0.085 0.000 1.057 103 I HN 0.052 nan 8.210 nan 0.000 0.413 104 L N 0.397 121.669 121.223 0.082 0.000 2.187 104 L HA -0.246 4.094 4.340 0.000 0.000 0.213 104 L C 1.917 178.841 176.870 0.091 0.000 1.100 104 L CA 1.252 56.157 54.840 0.109 0.000 0.765 104 L CB -0.684 41.370 42.059 -0.008 0.000 0.904 104 L HN 0.402 nan 8.230 nan 0.000 0.437 105 N N -1.054 117.600 118.700 -0.076 0.000 2.515 105 N HA -0.111 4.629 4.740 0.000 0.000 0.185 105 N C 1.043 176.379 175.510 -0.289 0.000 1.109 105 N CA 0.682 53.594 53.050 -0.230 0.000 0.903 105 N CB 0.210 38.375 38.487 -0.537 0.000 0.969 105 N HN 0.361 nan 8.380 nan 0.000 0.450 106 Y N -0.731 119.533 120.300 -0.059 0.000 2.466 106 Y HA 0.156 4.706 4.550 0.000 0.000 0.272 106 Y C -0.179 175.463 175.900 -0.430 0.000 1.169 106 Y CA 0.142 58.121 58.100 -0.201 0.000 1.285 106 Y CB 0.105 38.450 38.460 -0.192 0.000 1.078 106 Y HN -0.057 nan 8.280 nan 0.000 0.523 107 Y N -2.150 118.189 120.300 0.065 0.000 2.605 107 Y HA 0.276 4.826 4.550 0.000 0.000 0.343 107 Y C 1.230 177.127 175.900 -0.006 0.000 1.036 107 Y CA -0.978 57.139 58.100 0.029 0.000 1.065 107 Y CB 1.588 40.088 38.460 0.066 0.000 1.288 107 Y HN -0.272 nan 8.280 nan 0.000 0.481 108 T N -1.647 112.952 114.554 0.075 0.000 3.039 108 T HA 0.111 4.461 4.350 0.000 0.000 0.250 108 T C -0.276 174.449 174.700 0.043 0.000 1.052 108 T CA 0.598 62.659 62.100 -0.064 0.000 1.125 108 T CB -0.130 68.528 68.868 -0.350 0.000 0.908 108 T HN 0.507 nan 8.240 nan 0.000 0.473 109 H N 0.355 119.519 119.070 0.158 0.000 2.589 109 H HA 0.475 5.031 4.556 0.000 0.000 0.351 109 H C -0.948 174.529 175.328 0.248 0.000 1.074 109 H CA -1.439 54.686 56.048 0.128 0.000 1.203 109 H CB 1.619 31.307 29.762 -0.123 0.000 1.558 109 H HN 0.338 nan 8.280 nan 0.000 0.522 110 W N 1.806 123.258 121.300 0.253 0.000 2.882 110 W HA 0.848 5.508 4.660 0.000 0.000 0.345 110 W C -1.826 174.561 176.519 -0.220 0.000 1.125 110 W CA -1.390 55.970 57.345 0.025 0.000 1.167 110 W CB 1.381 30.853 29.460 0.019 0.000 1.431 110 W HN 0.702 nan 8.180 nan 0.000 0.543 111 A N 1.843 124.262 122.820 -0.668 0.000 2.513 111 A HA 0.828 5.148 4.320 0.000 0.000 0.296 111 A C -0.402 176.280 177.584 -1.503 0.000 1.052 111 A CA 0.055 51.142 52.037 -1.585 0.000 0.714 111 A CB 0.970 18.874 19.000 -1.827 0.000 1.279 111 A HN 2.097 nan 8.150 nan 0.000 0.397 112 G N -0.108 107.881 108.800 -1.353 0.000 2.369 112 G HA2 0.504 4.464 3.960 0.000 0.000 0.307 112 G HA3 0.504 4.464 3.960 0.000 0.000 0.307 112 G C -0.619 174.465 174.900 0.307 0.000 1.327 112 G CA -0.225 44.592 45.100 -0.472 0.000 0.963 112 G HN 1.357 nan 8.290 nan 0.000 0.590 113 S N -0.120 115.781 115.700 0.335 0.000 2.499 113 S HA 0.592 5.062 4.470 0.000 0.000 0.275 113 S C 0.500 175.283 174.600 0.305 0.000 1.257 113 S CA -0.323 58.081 58.200 0.340 0.000 1.050 113 S CB 0.832 64.156 63.200 0.206 0.000 0.937 113 S HN 0.565 nan 8.310 nan 0.000 0.490 114 L N 2.965 124.332 121.223 0.240 0.000 2.399 114 L HA 0.532 4.872 4.340 0.000 0.000 0.265 114 L C 0.399 177.256 176.870 -0.021 0.000 1.089 114 L CA -0.404 54.461 54.840 0.043 0.000 0.802 114 L CB 0.793 42.863 42.059 0.017 0.000 1.180 114 L HN 0.464 nan 8.230 nan 0.000 0.454 115 K N 2.262 122.538 120.400 -0.207 0.000 2.559 115 K HA 0.411 4.731 4.320 0.000 0.000 0.249 115 K C -1.669 174.746 176.600 -0.309 0.000 0.958 115 K CA -0.446 55.752 56.287 -0.148 0.000 0.901 115 K CB 0.776 33.202 32.500 -0.122 0.000 1.124 115 K HN 0.249 nan 8.250 nan 0.000 0.437 116 F N 1.734 121.654 119.950 -0.050 0.000 2.408 116 F HA 0.316 4.843 4.527 0.000 0.000 0.344 116 F C 0.429 176.128 175.800 -0.168 0.000 1.112 116 F CA -0.194 57.739 58.000 -0.111 0.000 1.096 116 F CB 2.050 41.026 39.000 -0.039 0.000 1.129 116 F HN 0.256 nan 8.300 nan 0.000 0.486 117 T N 4.214 118.690 114.554 -0.130 0.000 2.841 117 T HA 0.519 4.869 4.350 0.000 0.000 0.285 117 T C -0.998 173.546 174.700 -0.260 0.000 0.991 117 T CA -0.553 61.464 62.100 -0.138 0.000 0.966 117 T CB 0.514 69.328 68.868 -0.090 0.000 0.962 117 T HN 0.127 nan 8.240 nan 0.000 0.438 118 F N 2.506 122.454 119.950 -0.003 0.000 2.436 118 F HA 0.624 5.151 4.527 0.000 0.000 0.340 118 F C -0.147 175.698 175.800 0.075 0.000 1.113 118 F CA -1.218 56.812 58.000 0.049 0.000 1.022 118 F CB 1.284 40.232 39.000 -0.087 0.000 1.128 118 F HN 0.282 nan 8.300 nan 0.000 0.466 119 L N 4.849 126.377 121.223 0.507 0.000 2.280 119 L HA 0.452 4.792 4.340 0.000 0.000 0.287 119 L C -1.137 176.091 176.870 0.596 0.000 1.023 119 L CA -0.568 54.576 54.840 0.506 0.000 0.819 119 L CB 0.505 42.820 42.059 0.426 0.000 1.212 119 L HN 0.490 nan 8.230 nan 0.000 0.420 120 F N 5.509 125.773 119.950 0.523 0.000 2.434 120 F HA 0.224 4.751 4.527 0.000 0.000 0.358 120 F C 0.666 176.587 175.800 0.202 0.000 1.136 120 F CA -0.126 58.069 58.000 0.324 0.000 1.157 120 F CB 0.337 39.464 39.000 0.212 0.000 1.167 120 F HN 0.546 nan 8.300 nan 0.000 0.539 121 C N 5.336 124.466 119.300 -0.283 0.000 2.525 121 C HA 0.368 4.828 4.460 0.000 0.000 0.313 121 C C 1.508 176.252 174.990 -0.410 0.000 1.311 121 C CA -0.237 58.650 59.018 -0.219 0.000 1.725 121 C CB -1.807 25.889 27.740 -0.074 0.000 1.926 121 C HN 0.982 nan 8.230 nan 0.000 0.595 122 G N 1.001 109.215 108.800 -0.975 0.000 2.535 122 G HA2 0.436 4.396 3.960 0.000 0.000 0.282 122 G HA3 0.436 4.396 3.960 0.000 0.000 0.282 122 G C 0.194 175.059 174.900 -0.059 0.000 1.350 122 G CA 0.073 44.830 45.100 -0.572 0.000 1.039 122 G HN 0.522 nan 8.290 nan 0.000 0.509 123 S N -1.249 114.501 115.700 0.082 0.000 2.614 123 S HA 0.181 4.651 4.470 0.000 0.000 0.265 123 S C 1.511 176.219 174.600 0.181 0.000 1.303 123 S CA -0.154 58.116 58.200 0.117 0.000 1.000 123 S CB 1.219 64.467 63.200 0.080 0.000 0.935 123 S HN 0.423 nan 8.310 nan 0.000 0.551 124 M N 1.178 120.852 119.600 0.124 0.000 2.202 124 M HA 0.015 4.495 4.480 0.000 0.000 0.262 124 M C 1.590 177.938 176.300 0.080 0.000 1.063 124 M CA 1.734 57.096 55.300 0.104 0.000 1.097 124 M CB -0.850 31.794 32.600 0.073 0.000 1.382 124 M HN 0.720 nan 8.290 nan 0.000 0.413 125 M N -0.348 119.295 119.600 0.071 0.000 2.492 125 M HA 0.191 4.671 4.480 0.000 0.000 0.262 125 M C 0.754 177.085 176.300 0.051 0.000 1.090 125 M CA 0.381 55.711 55.300 0.050 0.000 1.110 125 M CB -1.753 30.872 32.600 0.041 0.000 1.407 125 M HN 0.229 nan 8.290 nan 0.000 0.470 126 A N 1.545 124.420 122.820 0.091 0.000 2.440 126 A HA 0.400 4.720 4.320 0.000 0.000 0.251 126 A C 0.688 178.262 177.584 -0.017 0.000 1.089 126 A CA -0.006 52.086 52.037 0.091 0.000 0.779 126 A CB -0.073 19.079 19.000 0.254 0.000 1.022 126 A HN 0.479 nan 8.150 nan 0.000 0.492 127 T N -0.584 113.932 114.554 -0.064 0.000 2.901 127 T HA 0.890 5.240 4.350 0.000 0.000 0.293 127 T C -0.167 174.427 174.700 -0.176 0.000 1.084 127 T CA -0.117 61.898 62.100 -0.142 0.000 1.008 127 T CB 1.913 70.730 68.868 -0.084 0.000 1.170 127 T HN 2.298 nan 8.240 nan 0.000 0.509 128 G N 0.660 109.323 108.800 -0.228 0.000 2.340 128 G HA2 0.475 4.435 3.960 0.000 0.000 0.300 128 G HA3 0.475 4.435 3.960 0.000 0.000 0.300 128 G C -2.195 172.562 174.900 -0.238 0.000 1.488 128 G CA -1.076 43.909 45.100 -0.192 0.000 0.878 128 G HN 0.774 nan 8.290 nan 0.000 0.618 129 K N 0.341 120.663 120.400 -0.130 0.000 2.426 129 K HA 0.645 4.965 4.320 0.000 0.000 0.254 129 K C -0.623 175.947 176.600 -0.050 0.000 0.936 129 K CA -0.595 55.627 56.287 -0.109 0.000 0.801 129 K CB 2.276 34.757 32.500 -0.031 0.000 1.139 129 K HN 0.365 nan 8.250 nan 0.000 0.424 130 L N 3.365 124.535 121.223 -0.088 0.000 2.330 130 L HA 0.583 4.923 4.340 0.000 0.000 0.271 130 L C -0.740 176.202 176.870 0.119 0.000 1.013 130 L CA -1.209 53.621 54.840 -0.017 0.000 0.816 130 L CB 1.578 43.559 42.059 -0.129 0.000 1.287 130 L HN 0.445 nan 8.230 nan 0.000 0.435 131 L N 2.510 123.816 121.223 0.137 0.000 2.298 131 L HA 0.541 4.881 4.340 0.000 0.000 0.284 131 L C -0.936 176.044 176.870 0.185 0.000 1.013 131 L CA -0.526 54.425 54.840 0.184 0.000 0.824 131 L CB 1.573 43.730 42.059 0.163 0.000 1.221 131 L HN 0.281 nan 8.230 nan 0.000 0.418 132 V N 3.864 123.879 119.914 0.168 0.000 2.427 132 V HA 0.547 4.667 4.120 0.000 0.000 0.286 132 V C 0.077 176.294 176.094 0.204 0.000 1.034 132 V CA -0.298 62.073 62.300 0.117 0.000 0.893 132 V CB 1.419 33.285 31.823 0.071 0.000 0.982 132 V HN 0.796 nan 8.190 nan 0.000 0.452 133 S N 4.006 119.830 115.700 0.207 0.000 2.536 133 S HA 0.715 5.185 4.470 0.000 0.000 0.287 133 S C -1.663 173.096 174.600 0.265 0.000 1.101 133 S CA -0.516 57.829 58.200 0.241 0.000 0.950 133 S CB 1.502 64.831 63.200 0.214 0.000 1.056 133 S HN 0.679 nan 8.310 nan 0.000 0.481 134 Y N 3.087 123.465 120.300 0.131 0.000 2.338 134 Y HA 0.695 5.245 4.550 0.000 0.000 0.333 134 Y C -0.710 175.261 175.900 0.117 0.000 0.968 134 Y CA -0.832 57.334 58.100 0.110 0.000 1.123 134 Y CB 1.514 40.032 38.460 0.097 0.000 1.165 134 Y HN 0.842 nan 8.280 nan 0.000 0.452 135 A N 8.912 131.428 122.820 -0.507 0.000 2.277 135 A HA 0.637 4.957 4.320 0.000 0.000 0.318 135 A C -2.854 174.307 177.584 -0.706 0.000 1.339 135 A CA -1.963 49.797 52.037 -0.462 0.000 0.875 135 A CB 0.038 19.017 19.000 -0.035 0.000 1.158 135 A HN 0.555 nan 8.150 nan 0.000 0.514 136 P HA 0.136 nan 4.420 nan 0.000 0.265 136 P C -2.339 174.845 177.300 -0.194 0.000 1.187 136 P CA -0.494 62.358 63.100 -0.413 0.000 0.766 136 P CB -0.358 31.202 31.700 -0.235 0.000 0.820 137 P HA 0.047 nan 4.420 nan 0.000 0.271 137 P C 1.021 178.315 177.300 -0.010 0.000 1.233 137 P CA 0.766 63.812 63.100 -0.090 0.000 0.795 137 P CB -0.024 31.596 31.700 -0.133 0.000 0.936 138 G N -2.038 106.793 108.800 0.051 0.000 2.218 138 G HA2 0.059 4.019 3.960 0.000 0.000 0.216 138 G HA3 0.059 4.019 3.960 0.000 0.000 0.216 138 G C 0.143 175.072 174.900 0.048 0.000 0.994 138 G CA 0.211 45.331 45.100 0.033 0.000 0.637 138 G HN 0.891 nan 8.290 nan 0.000 0.505 139 A N -0.296 122.572 122.820 0.080 0.000 2.437 139 A HA 0.709 5.029 4.320 0.000 0.000 0.288 139 A C -0.525 177.071 177.584 0.019 0.000 1.201 139 A CA -0.239 51.822 52.037 0.040 0.000 0.795 139 A CB 0.781 19.789 19.000 0.013 0.000 1.359 139 A HN 0.134 nan 8.150 nan 0.000 0.435 140 D N 1.934 122.312 120.400 -0.036 0.000 2.493 140 D HA 0.232 4.872 4.640 0.000 0.000 0.240 140 D C -2.147 174.019 176.300 -0.224 0.000 1.142 140 D CA 0.110 54.050 54.000 -0.100 0.000 0.872 140 D CB 0.309 41.063 40.800 -0.078 0.000 1.173 140 D HN 0.139 nan 8.370 nan 0.000 0.467 141 P HA 0.100 nan 4.420 nan 0.000 0.263 141 P C -2.443 174.649 177.300 -0.347 0.000 1.195 141 P CA -1.029 61.580 63.100 -0.817 0.000 0.762 141 P CB -0.400 30.664 31.700 -1.061 0.000 0.799 142 P HA 0.015 nan 4.420 nan 0.000 0.258 142 P C 0.375 177.700 177.300 0.042 0.000 1.187 142 P CA 0.332 63.408 63.100 -0.039 0.000 0.767 142 P CB 0.312 32.038 31.700 0.044 0.000 0.770 143 K N 1.647 122.074 120.400 0.045 0.000 2.355 143 K HA 0.199 4.519 4.320 0.000 0.000 0.198 143 K C 0.413 177.121 176.600 0.181 0.000 1.039 143 K CA 0.423 56.762 56.287 0.087 0.000 1.075 143 K CB 0.551 33.065 32.500 0.022 0.000 0.870 143 K HN 0.357 nan 8.250 nan 0.000 0.540 144 K N 0.179 120.671 120.400 0.153 0.000 2.498 144 K HA 0.279 4.599 4.320 0.000 0.000 0.254 144 K C 0.563 176.949 176.600 -0.357 0.000 0.933 144 K CA -0.482 55.836 56.287 0.051 0.000 0.806 144 K CB 2.440 34.927 32.500 -0.022 0.000 1.301 144 K HN -0.213 nan 8.250 nan 0.000 0.432 145 R N 1.567 121.595 120.500 -0.785 0.000 2.113 145 R HA -0.266 4.074 4.340 0.000 0.000 0.244 145 R C 1.613 177.569 176.300 -0.573 0.000 1.142 145 R CA 2.363 57.760 56.100 -1.172 0.000 0.953 145 R CB 0.030 29.948 30.300 -0.636 0.000 0.860 145 R HN 0.498 nan 8.270 nan 0.000 0.438 146 K N 0.574 120.785 120.400 -0.315 0.000 2.127 146 K HA -0.208 4.112 4.320 0.000 0.000 0.208 146 K C 1.573 178.058 176.600 -0.192 0.000 1.047 146 K CA 2.349 58.516 56.287 -0.200 0.000 0.927 146 K CB 0.039 32.466 32.500 -0.121 0.000 0.716 146 K HN 0.428 nan 8.250 nan 0.000 0.450 147 E N -0.925 119.162 120.200 -0.189 0.000 2.190 147 E HA 0.068 4.418 4.350 0.000 0.000 0.191 147 E C 1.931 178.436 176.600 -0.158 0.000 0.978 147 E CA 0.616 56.931 56.400 -0.141 0.000 0.839 147 E CB -0.060 29.584 29.700 -0.095 0.000 0.787 147 E HN 0.382 nan 8.360 nan 0.000 0.473 148 A N 2.364 125.050 122.820 -0.224 0.000 1.908 148 A HA -0.223 4.097 4.320 0.000 0.000 0.218 148 A C 2.185 179.630 177.584 -0.232 0.000 1.181 148 A CA 1.520 53.456 52.037 -0.170 0.000 0.627 148 A CB -0.605 18.272 19.000 -0.205 0.000 0.818 148 A HN 0.273 nan 8.150 nan 0.000 0.445 149 M N -0.096 119.282 119.600 -0.370 0.000 2.146 149 M HA -0.206 4.274 4.480 0.000 0.000 0.256 149 M C 1.728 177.806 176.300 -0.369 0.000 1.075 149 M CA 1.928 56.924 55.300 -0.507 0.000 1.082 149 M CB -0.700 31.686 32.600 -0.356 0.000 1.355 149 M HN 0.458 nan 8.290 nan 0.000 0.402 150 L N -0.448 120.666 121.223 -0.181 0.000 2.362 150 L HA -0.005 4.335 4.340 0.000 0.000 0.219 150 L C 1.624 178.487 176.870 -0.012 0.000 1.134 150 L CA 0.413 55.208 54.840 -0.075 0.000 0.807 150 L CB -0.923 41.097 42.059 -0.065 0.000 0.927 150 L HN 0.394 nan 8.230 nan 0.000 0.447 151 G N -1.029 107.769 108.800 -0.004 0.000 2.702 151 G HA2 0.229 4.189 3.960 0.000 0.000 0.254 151 G HA3 0.229 4.189 3.960 0.000 0.000 0.254 151 G C -0.490 174.519 174.900 0.181 0.000 1.380 151 G CA -0.332 44.793 45.100 0.042 0.000 1.042 151 G HN -0.102 nan 8.290 nan 0.000 0.557 152 T N 1.480 116.127 114.554 0.155 0.000 2.829 152 T HA 0.367 4.717 4.350 0.000 0.000 0.293 152 T C -0.135 174.741 174.700 0.293 0.000 0.970 152 T CA 0.502 62.731 62.100 0.216 0.000 1.168 152 T CB -0.384 68.645 68.868 0.268 0.000 0.911 152 T HN 0.679 nan 8.240 nan 0.000 0.535 153 H N 0.240 119.371 119.070 0.102 0.000 3.017 153 H HA 0.677 5.233 4.556 0.000 0.000 0.346 153 H C -1.829 173.555 175.328 0.094 0.000 1.286 153 H CA -1.097 55.013 56.048 0.103 0.000 1.120 153 H CB 0.700 30.509 29.762 0.078 0.000 1.860 153 H HN 0.304 nan 8.280 nan 0.000 0.542 154 V N 2.349 122.348 119.914 0.142 0.000 2.656 154 V HA 0.353 4.473 4.120 0.000 0.000 0.307 154 V C 0.187 176.386 176.094 0.175 0.000 1.051 154 V CA -0.748 61.608 62.300 0.093 0.000 0.893 154 V CB 1.950 33.836 31.823 0.104 0.000 0.999 154 V HN 0.625 nan 8.190 nan 0.000 0.426 155 I N 3.720 124.381 120.570 0.152 0.000 2.328 155 I HA 0.272 4.442 4.170 0.000 0.000 0.287 155 I C -0.939 175.318 176.117 0.233 0.000 1.012 155 I CA -0.242 61.170 61.300 0.187 0.000 1.195 155 I CB 1.041 39.128 38.000 0.145 0.000 1.350 155 I HN 0.667 nan 8.210 nan 0.000 0.464 156 W N 7.931 129.249 121.300 0.029 0.000 2.332 156 W HA 0.221 4.881 4.660 0.000 0.000 0.306 156 W C -0.156 176.355 176.519 -0.013 0.000 1.149 156 W CA -0.871 56.483 57.345 0.015 0.000 1.271 156 W CB 0.596 30.062 29.460 0.010 0.000 1.243 156 W HN 0.410 nan 8.180 nan 0.000 0.459 157 D N 6.383 126.908 120.400 0.209 0.000 2.456 157 D HA 0.013 4.654 4.640 0.000 0.000 0.219 157 D C 1.314 177.477 176.300 -0.228 0.000 1.126 157 D CA -0.107 53.858 54.000 -0.059 0.000 0.890 157 D CB 0.752 41.562 40.800 0.018 0.000 1.025 157 D HN 0.346 nan 8.370 nan 0.000 0.511 158 I N 3.655 123.831 120.570 -0.657 0.000 2.113 158 I HA -0.237 3.933 4.170 0.000 0.000 0.242 158 I C 2.500 178.362 176.117 -0.425 0.000 1.064 158 I CA 1.759 62.563 61.300 -0.826 0.000 1.320 158 I CB -0.382 36.883 38.000 -1.225 0.000 1.028 158 I HN 0.587 nan 8.210 nan 0.000 0.406 159 G N -0.172 108.441 108.800 -0.311 0.000 2.446 159 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 159 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 159 G C 1.672 176.537 174.900 -0.059 0.000 1.168 159 G CA 0.947 45.951 45.100 -0.160 0.000 0.771 159 G HN 0.344 nan 8.290 nan 0.000 0.551 160 L N -0.165 121.040 121.223 -0.031 0.000 1.961 160 L HA 0.083 4.423 4.340 0.000 0.000 0.209 160 L C 1.027 177.939 176.870 0.070 0.000 1.075 160 L CA 0.961 55.816 54.840 0.026 0.000 0.749 160 L CB -0.560 41.523 42.059 0.040 0.000 0.890 160 L HN 0.366 nan 8.230 nan 0.000 0.433 161 Q N -1.954 117.927 119.800 0.134 0.000 2.337 161 Q HA 0.332 4.672 4.340 0.000 0.000 0.270 161 Q C 0.335 176.539 176.000 0.339 0.000 1.043 161 Q CA -0.344 55.576 55.803 0.195 0.000 0.794 161 Q CB 1.706 30.548 28.738 0.173 0.000 1.281 161 Q HN -0.107 nan 8.270 nan 0.000 0.446 162 S N 0.878 116.748 115.700 0.283 0.000 2.407 162 S HA -0.153 4.317 4.470 0.000 0.000 0.235 162 S C 0.805 175.748 174.600 0.572 0.000 1.036 162 S CA 1.547 59.984 58.200 0.395 0.000 1.013 162 S CB -0.137 63.245 63.200 0.303 0.000 0.820 162 S HN 0.823 nan 8.310 nan 0.000 0.476 163 S N -1.302 114.630 115.700 0.387 0.000 2.638 163 S HA 0.687 5.157 4.470 0.000 0.000 0.302 163 S C -0.789 173.731 174.600 -0.134 0.000 1.096 163 S CA -0.868 57.455 58.200 0.205 0.000 0.953 163 S CB 2.023 65.275 63.200 0.088 0.000 1.107 163 S HN 0.333 nan 8.310 nan 0.000 0.503 164 C N 2.031 121.024 119.300 -0.513 0.000 2.752 164 C HA 0.744 5.204 4.460 0.000 0.000 0.360 164 C C -0.624 174.187 174.990 -0.298 0.000 1.081 164 C CA -0.029 58.601 59.018 -0.645 0.000 1.272 164 C CB 0.424 27.200 27.740 -1.606 0.000 1.754 164 C HN 0.983 nan 8.230 nan 0.000 0.483 165 T N 6.742 121.210 114.554 -0.143 0.000 2.794 165 T HA 0.537 4.887 4.350 0.000 0.000 0.280 165 T C -0.490 174.232 174.700 0.038 0.000 0.987 165 T CA -0.184 61.896 62.100 -0.034 0.000 0.993 165 T CB 1.203 70.048 68.868 -0.038 0.000 0.939 165 T HN 0.800 nan 8.240 nan 0.000 0.449 166 M N 4.119 123.796 119.600 0.128 0.000 2.197 166 M HA 0.467 4.947 4.480 0.000 0.000 0.301 166 M C -1.398 175.014 176.300 0.186 0.000 0.987 166 M CA -0.811 54.587 55.300 0.163 0.000 0.921 166 M CB 1.242 33.978 32.600 0.227 0.000 1.569 166 M HN 0.293 nan 8.290 nan 0.000 0.431 167 V N 5.664 125.655 119.914 0.128 0.000 2.432 167 V HA 0.190 4.310 4.120 0.000 0.000 0.271 167 V C -0.110 176.055 176.094 0.118 0.000 1.046 167 V CA -0.510 61.860 62.300 0.117 0.000 0.945 167 V CB 1.210 33.080 31.823 0.077 0.000 0.992 167 V HN 0.613 nan 8.190 nan 0.000 0.471 168 V N 9.198 129.182 119.914 0.116 0.000 2.322 168 V HA 0.216 4.336 4.120 0.000 0.000 0.258 168 V C -1.963 174.134 176.094 0.004 0.000 1.074 168 V CA -1.640 60.623 62.300 -0.061 0.000 0.909 168 V CB 0.734 32.441 31.823 -0.194 0.000 1.090 168 V HN 0.752 nan 8.190 nan 0.000 0.486 169 P HA -0.066 nan 4.420 nan 0.000 0.268 169 P C 0.072 177.475 177.300 0.171 0.000 1.205 169 P CA -0.369 62.807 63.100 0.127 0.000 0.771 169 P CB 0.561 32.332 31.700 0.119 0.000 0.858 170 W N 6.273 127.593 121.300 0.034 0.000 2.712 170 W HA 0.193 4.853 4.660 0.000 0.000 0.345 170 W C -1.141 175.375 176.519 -0.005 0.000 1.424 170 W CA 0.101 57.448 57.345 0.004 0.000 1.375 170 W CB -0.070 29.358 29.460 -0.053 0.000 1.483 170 W HN 0.282 nan 8.180 nan 0.000 0.561 171 I N 6.952 127.221 120.570 -0.501 0.000 2.476 171 I HA 0.256 4.427 4.170 0.000 0.000 0.281 171 I C -1.110 174.550 176.117 -0.762 0.000 1.040 171 I CA 0.063 61.046 61.300 -0.529 0.000 1.094 171 I CB 1.427 39.340 38.000 -0.146 0.000 1.219 171 I HN 0.209 nan 8.210 nan 0.000 0.450 172 S N 4.853 119.987 115.700 -0.944 0.000 2.546 172 S HA 0.380 4.850 4.470 0.000 0.000 0.274 172 S C 0.547 174.888 174.600 -0.431 0.000 1.121 172 S CA -0.646 57.086 58.200 -0.780 0.000 0.887 172 S CB 1.345 63.832 63.200 -1.188 0.000 1.094 172 S HN 0.782 nan 8.310 nan 0.000 0.474 173 N N 2.073 120.576 118.700 -0.329 0.000 2.135 173 N HA -0.049 4.691 4.740 0.000 0.000 0.186 173 N C 0.808 176.222 175.510 -0.161 0.000 1.027 173 N CA 1.674 54.591 53.050 -0.221 0.000 0.849 173 N CB -1.657 36.693 38.487 -0.229 0.000 1.002 173 N HN 0.731 nan 8.380 nan 0.000 0.425 174 T N -3.130 111.313 114.554 -0.185 0.000 2.904 174 T HA 0.229 4.579 4.350 0.000 0.000 0.290 174 T C 1.076 175.783 174.700 0.011 0.000 1.018 174 T CA -0.323 61.736 62.100 -0.068 0.000 1.075 174 T CB 1.123 69.959 68.868 -0.054 0.000 0.986 174 T HN 0.090 nan 8.240 nan 0.000 0.523 175 T N 1.021 115.605 114.554 0.049 0.000 2.759 175 T HA 0.009 4.359 4.350 0.000 0.000 0.269 175 T C -0.311 174.303 174.700 -0.144 0.000 1.042 175 T CA 1.506 63.619 62.100 0.022 0.000 1.140 175 T CB -0.457 68.451 68.868 0.067 0.000 0.864 175 T HN 0.663 nan 8.240 nan 0.000 0.455 176 Y N -0.592 119.678 120.300 -0.050 0.000 2.553 176 Y HA 0.560 5.110 4.550 0.000 0.000 0.347 176 Y C 0.169 175.969 175.900 -0.167 0.000 1.019 176 Y CA -1.370 56.623 58.100 -0.177 0.000 1.032 176 Y CB 1.551 39.849 38.460 -0.271 0.000 1.284 176 Y HN -0.254 nan 8.280 nan 0.000 0.466 177 R N 1.162 121.560 120.500 -0.170 0.000 2.668 177 R HA 0.436 4.776 4.340 0.000 0.000 0.279 177 R C -0.903 175.397 176.300 0.001 0.000 0.976 177 R CA -1.023 54.948 56.100 -0.215 0.000 0.978 177 R CB 1.469 31.448 30.300 -0.535 0.000 1.133 177 R HN 0.654 nan 8.270 nan 0.000 0.484 178 Q N 0.258 120.165 119.800 0.178 0.000 2.306 178 Q HA 0.096 4.436 4.340 0.000 0.000 0.241 178 Q C 0.384 176.628 176.000 0.407 0.000 0.948 178 Q CA -0.038 55.951 55.803 0.309 0.000 0.886 178 Q CB 1.145 30.036 28.738 0.256 0.000 1.227 178 Q HN 0.639 nan 8.270 nan 0.000 0.457 179 T N -1.171 113.607 114.554 0.373 0.000 3.473 179 T HA 0.355 4.705 4.350 0.000 0.000 0.247 179 T C 0.364 175.179 174.700 0.192 0.000 1.010 179 T CA -0.203 62.087 62.100 0.315 0.000 0.940 179 T CB -1.184 67.823 68.868 0.232 0.000 1.068 179 T HN 0.476 nan 8.240 nan 0.000 0.604 180 I N -3.973 116.717 120.570 0.199 0.000 2.894 180 I HA 0.554 4.724 4.170 0.000 0.000 0.302 180 I C -1.372 174.836 176.117 0.152 0.000 1.188 180 I CA -1.378 60.008 61.300 0.144 0.000 1.014 180 I CB 1.884 39.953 38.000 0.116 0.000 1.242 180 I HN -0.266 nan 8.210 nan 0.000 0.430 181 D N 3.491 123.964 120.400 0.122 0.000 2.389 181 D HA 0.171 4.811 4.640 0.000 0.000 0.263 181 D C -1.004 175.368 176.300 0.119 0.000 1.255 181 D CA 1.197 55.269 54.000 0.120 0.000 0.914 181 D CB 0.801 41.661 40.800 0.100 0.000 1.116 181 D HN 0.629 nan 8.370 nan 0.000 0.502 182 D N 0.442 120.921 120.400 0.132 0.000 2.764 182 D HA 0.102 4.742 4.640 0.000 0.000 0.227 182 D C 0.672 177.054 176.300 0.136 0.000 1.347 182 D CA -0.528 53.554 54.000 0.137 0.000 0.953 182 D CB 1.269 42.166 40.800 0.161 0.000 1.476 182 D HN -0.061 nan 8.370 nan 0.000 0.585 183 S N 2.374 118.151 115.700 0.128 0.000 2.380 183 S HA -0.198 4.272 4.470 0.000 0.000 0.229 183 S C 1.577 176.243 174.600 0.111 0.000 1.043 183 S CA 0.926 59.193 58.200 0.112 0.000 1.038 183 S CB -0.388 62.882 63.200 0.115 0.000 0.872 183 S HN 0.642 nan 8.310 nan 0.000 0.456 184 F N 2.593 122.560 119.950 0.029 0.000 2.202 184 F HA -0.136 4.391 4.527 0.000 0.000 0.301 184 F C 1.990 177.792 175.800 0.004 0.000 1.082 184 F CA 1.645 59.654 58.000 0.015 0.000 1.313 184 F CB -0.388 38.622 39.000 0.017 0.000 1.024 184 F HN 0.240 nan 8.300 nan 0.000 0.495 185 T N -1.340 113.182 114.554 -0.054 0.000 3.266 185 T HA 0.165 4.515 4.350 0.000 0.000 0.278 185 T C 0.134 174.795 174.700 -0.064 0.000 1.010 185 T CA -0.540 61.480 62.100 -0.133 0.000 0.909 185 T CB -0.880 67.994 68.868 0.010 0.000 1.122 185 T HN 0.434 nan 8.240 nan 0.000 0.536 186 E N 0.612 120.780 120.200 -0.054 0.000 2.467 186 E HA 0.281 4.631 4.350 0.000 0.000 0.264 186 E C 0.898 177.461 176.600 -0.062 0.000 1.020 186 E CA -0.044 56.340 56.400 -0.026 0.000 0.945 186 E CB 0.389 30.065 29.700 -0.040 0.000 0.942 186 E HN 0.271 nan 8.360 nan 0.000 0.449 187 G N 1.494 110.290 108.800 -0.007 0.000 2.944 187 G HA2 0.466 4.426 3.960 0.000 0.000 0.220 187 G HA3 0.466 4.426 3.960 0.000 0.000 0.220 187 G C 0.654 175.567 174.900 0.021 0.000 1.100 187 G CA 0.269 45.394 45.100 0.043 0.000 0.780 187 G HN 1.023 nan 8.290 nan 0.000 0.539 188 G N -0.722 107.923 108.800 -0.258 0.000 2.466 188 G HA2 0.021 3.981 3.960 0.000 0.000 0.316 188 G HA3 0.021 3.981 3.960 0.000 0.000 0.316 188 G C -1.156 173.350 174.900 -0.657 0.000 1.270 188 G CA -0.768 43.993 45.100 -0.565 0.000 0.982 188 G HN 0.462 nan 8.290 nan 0.000 0.506 189 Y N -0.880 119.490 120.300 0.116 0.000 2.361 189 Y HA 0.725 5.275 4.550 0.000 0.000 0.337 189 Y C 0.479 176.492 175.900 0.188 0.000 0.965 189 Y CA -0.872 57.307 58.100 0.132 0.000 1.091 189 Y CB 1.717 40.213 38.460 0.059 0.000 1.182 189 Y HN 0.554 nan 8.280 nan 0.000 0.450 190 I N 3.602 124.347 120.570 0.292 0.000 2.359 190 I HA 0.535 4.705 4.170 0.000 0.000 0.294 190 I C -0.280 175.919 176.117 0.136 0.000 0.987 190 I CA 0.137 61.542 61.300 0.174 0.000 1.225 190 I CB 1.181 39.137 38.000 -0.074 0.000 1.366 190 I HN 0.715 nan 8.210 nan 0.000 0.466 191 S N 5.181 120.951 115.700 0.118 0.000 2.546 191 S HA 0.841 5.311 4.470 0.000 0.000 0.274 191 S C -1.045 173.527 174.600 -0.047 0.000 1.121 191 S CA -0.814 57.397 58.200 0.018 0.000 0.887 191 S CB 1.826 65.075 63.200 0.082 0.000 1.094 191 S HN 0.215 nan 8.310 nan 0.000 0.474 192 V N 2.220 121.943 119.914 -0.319 0.000 2.680 192 V HA 0.746 4.866 4.120 0.000 0.000 0.309 192 V C -1.301 174.410 176.094 -0.638 0.000 1.052 192 V CA -0.518 61.577 62.300 -0.343 0.000 0.908 192 V CB 1.236 32.792 31.823 -0.446 0.000 1.001 192 V HN 0.900 nan 8.190 nan 0.000 0.431 193 F N 1.299 121.148 119.950 -0.169 0.000 2.629 193 F HA 0.581 5.108 4.527 0.000 0.000 0.316 193 F C -0.698 175.001 175.800 -0.168 0.000 1.081 193 F CA -0.998 56.918 58.000 -0.141 0.000 0.954 193 F CB 1.575 40.559 39.000 -0.028 0.000 1.337 193 F HN 0.315 nan 8.300 nan 0.000 0.474 194 Y N 1.613 122.037 120.300 0.207 0.000 2.486 194 Y HA 0.159 4.709 4.550 0.000 0.000 0.348 194 Y C 1.280 177.330 175.900 0.251 0.000 1.000 194 Y CA -0.017 58.176 58.100 0.156 0.000 1.253 194 Y CB 0.827 39.349 38.460 0.103 0.000 1.140 194 Y HN 0.562 nan 8.280 nan 0.000 0.526 195 Q N 2.159 122.124 119.800 0.275 0.000 2.020 195 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 195 Q C 1.510 177.557 176.000 0.077 0.000 0.974 195 Q CA 2.385 58.287 55.803 0.165 0.000 0.829 195 Q CB 0.030 28.822 28.738 0.090 0.000 0.894 195 Q HN 0.825 nan 8.270 nan 0.000 0.433 196 T N -2.137 112.468 114.554 0.085 0.000 3.274 196 T HA 0.429 4.779 4.350 0.000 0.000 0.186 196 T C 0.092 174.878 174.700 0.145 0.000 0.799 196 T CA 0.045 62.146 62.100 0.002 0.000 1.611 196 T CB 0.074 68.931 68.868 -0.019 0.000 2.155 196 T HN 0.427 nan 8.240 nan 0.000 0.427 197 R N -0.773 119.786 120.500 0.098 0.000 2.765 197 R HA 0.489 4.829 4.340 0.000 0.000 0.277 197 R C -1.776 174.546 176.300 0.036 0.000 1.028 197 R CA -0.995 55.137 56.100 0.052 0.000 0.860 197 R CB 0.457 30.730 30.300 -0.045 0.000 1.270 197 R HN 0.278 nan 8.270 nan 0.000 0.484 198 I N 2.507 123.101 120.570 0.039 0.000 2.533 198 I HA 0.202 4.372 4.170 0.000 0.000 0.284 198 I C -0.137 175.982 176.117 0.003 0.000 1.109 198 I CA -0.353 60.974 61.300 0.044 0.000 1.412 198 I CB 1.120 39.198 38.000 0.130 0.000 1.396 198 I HN 0.383 nan 8.210 nan 0.000 0.543 199 V N 7.559 127.470 119.914 -0.005 0.000 2.444 199 V HA 0.498 4.618 4.120 0.000 0.000 0.294 199 V C -0.006 176.092 176.094 0.007 0.000 1.022 199 V CA -0.708 61.588 62.300 -0.006 0.000 0.850 199 V CB 2.165 33.977 31.823 -0.018 0.000 0.992 199 V HN 0.565 nan 8.190 nan 0.000 0.426 200 V N 3.467 123.390 119.914 0.015 0.000 2.914 200 V HA 0.834 4.954 4.120 0.000 0.000 0.314 200 V C -2.412 173.690 176.094 0.013 0.000 1.084 200 V CA -1.965 60.349 62.300 0.023 0.000 0.963 200 V CB 1.673 33.517 31.823 0.036 0.000 1.025 200 V HN 0.684 nan 8.190 nan 0.000 0.432 201 P HA 0.452 nan 4.420 nan 0.000 0.286 201 P C -0.178 177.128 177.300 0.011 0.000 1.293 201 P CA -0.676 62.430 63.100 0.010 0.000 0.770 201 P CB 0.476 32.183 31.700 0.012 0.000 1.206 202 L N -0.937 120.291 121.223 0.008 0.000 2.475 202 L HA 0.070 4.410 4.340 0.000 0.000 0.250 202 L C 1.014 177.890 176.870 0.010 0.000 1.224 202 L CA -0.159 54.686 54.840 0.008 0.000 0.821 202 L CB -0.472 41.590 42.059 0.005 0.000 1.141 202 L HN 0.476 nan 8.230 nan 0.000 0.494 203 S N -1.377 114.329 115.700 0.009 0.000 3.445 203 S HA -0.191 4.279 4.470 0.000 0.000 0.319 203 S C 0.068 174.677 174.600 0.014 0.000 1.209 203 S CA 1.333 59.539 58.200 0.011 0.000 0.934 203 S CB -1.537 61.669 63.200 0.010 0.000 0.999 203 S HN 0.967 nan 8.310 nan 0.000 0.582 204 T N 0.107 114.670 114.554 0.016 0.000 2.909 204 T HA 0.608 4.958 4.350 0.000 0.000 0.299 204 T C -3.264 171.449 174.700 0.022 0.000 1.073 204 T CA -1.927 60.186 62.100 0.021 0.000 0.999 204 T CB 1.721 70.606 68.868 0.028 0.000 1.098 204 T HN -0.132 nan 8.240 nan 0.000 0.477 205 P HA 0.292 nan 4.420 nan 0.000 0.263 205 P C 0.299 177.615 177.300 0.027 0.000 1.195 205 P CA -0.172 62.939 63.100 0.019 0.000 0.762 205 P CB 0.433 32.142 31.700 0.013 0.000 0.799 206 R N 1.365 121.877 120.500 0.021 0.000 2.275 206 R HA 0.066 4.406 4.340 0.000 0.000 0.199 206 R C 0.386 176.704 176.300 0.030 0.000 0.989 206 R CA 0.583 56.697 56.100 0.024 0.000 1.016 206 R CB 0.270 30.578 30.300 0.012 0.000 0.918 206 R HN 0.614 nan 8.270 nan 0.000 0.473 207 E N 1.296 121.509 120.200 0.023 0.000 2.238 207 E HA 0.351 4.701 4.350 0.000 0.000 0.267 207 E C -0.253 176.348 176.600 0.001 0.000 0.887 207 E CA -0.613 55.800 56.400 0.022 0.000 0.769 207 E CB 2.023 31.731 29.700 0.013 0.000 1.187 207 E HN -0.091 nan 8.360 nan 0.000 0.416 208 M N -0.160 119.433 119.600 -0.012 0.000 2.683 208 M HA 0.557 5.037 4.480 0.000 0.000 0.274 208 M C -1.770 174.467 176.300 -0.105 0.000 1.272 208 M CA -0.904 54.340 55.300 -0.095 0.000 0.833 208 M CB 1.644 34.124 32.600 -0.201 0.000 1.708 208 M HN 0.174 nan 8.290 nan 0.000 0.463 209 D N 2.234 122.537 120.400 -0.162 0.000 2.185 209 D HA 0.738 5.378 4.640 0.000 0.000 0.247 209 D C -0.503 175.732 176.300 -0.109 0.000 1.027 209 D CA -0.168 53.776 54.000 -0.095 0.000 0.861 209 D CB 2.347 43.125 40.800 -0.037 0.000 1.202 209 D HN 0.742 nan 8.370 nan 0.000 0.453 210 I N -1.291 119.292 120.570 0.022 0.000 2.441 210 I HA 0.509 4.679 4.170 0.000 0.000 0.295 210 I C -0.880 175.363 176.117 0.209 0.000 0.994 210 I CA -0.905 60.491 61.300 0.161 0.000 1.144 210 I CB 1.426 39.615 38.000 0.316 0.000 1.314 210 I HN 0.024 nan 8.210 nan 0.000 0.445 211 L N 5.234 126.612 121.223 0.259 0.000 2.334 211 L HA 0.836 5.176 4.340 0.000 0.000 0.275 211 L C 0.447 177.475 176.870 0.264 0.000 1.036 211 L CA -0.615 54.346 54.840 0.200 0.000 0.807 211 L CB 1.634 43.764 42.059 0.118 0.000 1.231 211 L HN 0.887 nan 8.230 nan 0.000 0.438 212 G N 1.190 110.071 108.800 0.135 0.000 2.571 212 G HA2 0.756 4.716 3.960 0.000 0.000 0.304 212 G HA3 0.756 4.716 3.960 0.000 0.000 0.304 212 G C -1.599 173.062 174.900 -0.398 0.000 1.314 212 G CA -0.277 44.880 45.100 0.096 0.000 0.975 212 G HN 0.261 nan 8.290 nan 0.000 0.485 213 F N 0.024 119.873 119.950 -0.167 0.000 2.576 213 F HA 0.709 5.236 4.527 0.000 0.000 0.313 213 F C -0.075 175.546 175.800 -0.299 0.000 1.078 213 F CA -1.042 56.840 58.000 -0.197 0.000 0.921 213 F CB 2.587 41.481 39.000 -0.176 0.000 1.232 213 F HN 0.426 nan 8.300 nan 0.000 0.459 214 V N 1.874 121.689 119.914 -0.165 0.000 2.962 214 V HA 0.909 5.029 4.120 0.000 0.000 0.313 214 V C -1.086 174.804 176.094 -0.339 0.000 1.099 214 V CA -0.235 61.794 62.300 -0.451 0.000 0.971 214 V CB 2.204 33.632 31.823 -0.657 0.000 1.028 214 V HN 0.986 nan 8.190 nan 0.000 0.430 215 S N 4.202 119.653 115.700 -0.414 0.000 2.615 215 S HA 0.869 5.339 4.470 0.000 0.000 0.269 215 S C -0.610 173.750 174.600 -0.400 0.000 1.161 215 S CA -0.237 57.752 58.200 -0.351 0.000 0.817 215 S CB 1.360 64.409 63.200 -0.251 0.000 1.131 215 S HN 1.937 nan 8.310 nan 0.000 0.467 216 A N 0.542 123.089 122.820 -0.455 0.000 2.354 216 A HA 0.631 4.951 4.320 0.000 0.000 0.269 216 A C 0.450 177.881 177.584 -0.254 0.000 1.109 216 A CA -0.524 51.193 52.037 -0.533 0.000 0.800 216 A CB -0.402 18.003 19.000 -0.993 0.000 1.045 216 A HN 1.001 nan 8.150 nan 0.000 0.489 217 C N 1.124 120.370 119.300 -0.089 0.000 2.563 217 C HA 0.176 4.636 4.460 0.000 0.000 0.358 217 C C 2.032 177.035 174.990 0.022 0.000 1.336 217 C CA 0.141 59.150 59.018 -0.015 0.000 2.454 217 C CB 0.244 28.010 27.740 0.044 0.000 2.448 217 C HN 1.053 nan 8.230 nan 0.000 0.670 218 N N 1.239 119.945 118.700 0.010 0.000 2.609 218 N HA -0.117 4.623 4.740 0.000 0.000 0.190 218 N C 0.612 176.142 175.510 0.034 0.000 1.157 218 N CA 1.070 54.129 53.050 0.015 0.000 0.918 218 N CB -0.510 37.974 38.487 -0.004 0.000 0.978 218 N HN 0.778 nan 8.380 nan 0.000 0.448 219 D N -1.261 119.169 120.400 0.050 0.000 2.340 219 D HA -0.053 4.587 4.640 0.000 0.000 0.220 219 D C -0.459 175.843 176.300 0.003 0.000 1.039 219 D CA -0.474 53.534 54.000 0.013 0.000 0.866 219 D CB -0.564 40.238 40.800 0.003 0.000 0.913 219 D HN 0.219 nan 8.370 nan 0.000 0.523 220 F N 2.018 121.912 119.950 -0.094 0.000 2.394 220 F HA 0.421 4.948 4.527 0.000 0.000 0.340 220 F C 0.311 176.059 175.800 -0.088 0.000 1.105 220 F CA -0.355 57.587 58.000 -0.096 0.000 1.124 220 F CB 1.278 40.245 39.000 -0.055 0.000 1.145 220 F HN -0.014 nan 8.300 nan 0.000 0.505 221 S N 4.493 120.109 115.700 -0.141 0.000 2.596 221 S HA 0.822 5.292 4.470 0.000 0.000 0.270 221 S C -1.236 173.345 174.600 -0.033 0.000 1.155 221 S CA -0.501 57.699 58.200 -0.000 0.000 0.827 221 S CB 1.316 64.503 63.200 -0.021 0.000 1.130 221 S HN 1.078 nan 8.310 nan 0.000 0.467 222 V N -0.924 118.976 119.914 -0.024 0.000 2.962 222 V HA 0.964 5.084 4.120 0.000 0.000 0.313 222 V C -0.791 175.208 176.094 -0.158 0.000 1.099 222 V CA -1.168 61.091 62.300 -0.069 0.000 0.971 222 V CB 1.515 33.187 31.823 -0.251 0.000 1.028 222 V HN 1.348 nan 8.190 nan 0.000 0.430 223 R N 2.548 123.020 120.500 -0.047 0.000 2.869 223 R HA 0.810 5.150 4.340 0.000 0.000 0.263 223 R C -0.719 175.645 176.300 0.105 0.000 1.066 223 R CA -1.221 54.882 56.100 0.006 0.000 0.960 223 R CB 1.475 31.683 30.300 -0.153 0.000 1.221 223 R HN 0.939 nan 8.270 nan 0.000 0.474 224 L N 1.362 122.621 121.223 0.061 0.000 3.546 224 L HA -0.180 4.160 4.340 0.000 0.000 0.668 224 L C -0.693 176.160 176.870 -0.028 0.000 1.139 224 L CA -0.256 54.560 54.840 -0.039 0.000 1.122 224 L CB -0.341 41.561 42.059 -0.262 0.000 1.545 224 L HN 0.657 nan 8.230 nan 0.000 0.851 225 L N 4.791 125.968 121.223 -0.076 0.000 2.593 225 L HA 0.190 4.530 4.340 0.000 0.000 0.287 225 L C 0.703 177.420 176.870 -0.255 0.000 1.243 225 L CA 1.327 55.920 54.840 -0.412 0.000 0.890 225 L CB 0.365 42.224 42.059 -0.332 0.000 1.134 225 L HN 0.600 nan 8.230 nan 0.000 0.502 226 R N 2.329 122.669 120.500 -0.267 0.000 2.734 226 R HA 0.491 4.831 4.340 0.000 0.000 0.271 226 R C -1.393 174.857 176.300 -0.084 0.000 1.021 226 R CA -0.999 55.016 56.100 -0.141 0.000 0.893 226 R CB 0.788 31.016 30.300 -0.120 0.000 1.244 226 R HN 0.473 nan 8.270 nan 0.000 0.464 227 D N 1.079 121.442 120.400 -0.063 0.000 2.372 227 D HA 0.093 4.733 4.640 0.000 0.000 0.243 227 D C -0.463 175.737 176.300 -0.167 0.000 1.121 227 D CA 0.418 54.386 54.000 -0.054 0.000 0.898 227 D CB 1.869 42.653 40.800 -0.027 0.000 1.202 227 D HN 0.418 nan 8.370 nan 0.000 0.428 228 T N -0.787 113.582 114.554 -0.308 0.000 2.918 228 T HA 0.208 4.558 4.350 0.000 0.000 0.283 228 T C 1.371 175.975 174.700 -0.160 0.000 1.001 228 T CA -0.498 61.363 62.100 -0.398 0.000 1.041 228 T CB 0.838 69.203 68.868 -0.838 0.000 1.028 228 T HN 0.420 nan 8.240 nan 0.000 0.511 229 T N -0.005 114.510 114.554 -0.064 0.000 3.081 229 T HA 0.114 4.464 4.350 0.000 0.000 0.250 229 T C 1.289 176.050 174.700 0.102 0.000 1.100 229 T CA 0.421 62.540 62.100 0.031 0.000 1.038 229 T CB -0.398 68.503 68.868 0.054 0.000 0.962 229 T HN 0.796 nan 8.240 nan 0.000 0.516 230 H N 0.058 119.066 119.070 -0.102 0.000 2.562 230 H HA 0.439 4.995 4.556 0.000 0.000 0.272 230 H C -0.224 175.115 175.328 0.018 0.000 1.019 230 H CA -0.033 56.003 56.048 -0.020 0.000 1.160 230 H CB 0.134 29.865 29.762 -0.052 0.000 1.334 230 H HN 0.328 nan 8.280 nan 0.000 0.611 231 I N 0.507 121.133 120.570 0.093 0.000 2.882 231 I HA 0.141 4.311 4.170 0.000 0.000 0.298 231 I C -1.605 174.535 176.117 0.038 0.000 1.462 231 I CA -0.597 60.742 61.300 0.065 0.000 1.000 231 I CB 2.223 40.272 38.000 0.082 0.000 1.340 231 I HN 0.194 nan 8.210 nan 0.000 0.462 232 E N 4.842 125.060 120.200 0.030 0.000 2.409 232 E HA 0.256 4.606 4.350 0.000 0.000 0.280 232 E C -1.617 174.994 176.600 0.018 0.000 1.079 232 E CA -0.647 55.766 56.400 0.021 0.000 0.840 232 E CB 1.416 31.124 29.700 0.013 0.000 1.309 232 E HN 0.640 nan 8.360 nan 0.000 0.447 233 Q N 0.239 120.048 119.800 0.015 0.000 2.220 233 Q HA 0.143 4.483 4.340 0.000 0.000 0.205 233 Q C 0.131 176.136 176.000 0.009 0.000 0.865 233 Q CA 0.493 56.303 55.803 0.012 0.000 0.960 233 Q CB 0.211 28.957 28.738 0.014 0.000 1.097 233 Q HN 0.574 nan 8.270 nan 0.000 0.493 234 K N 0.714 121.118 120.400 0.007 0.000 2.149 234 K HA 0.059 4.379 4.320 0.000 0.000 0.244 234 K C 0.510 177.113 176.600 0.004 0.000 1.369 234 K CA 0.869 57.159 56.287 0.005 0.000 1.368 234 K CB -1.596 30.906 32.500 0.003 0.000 0.757 234 K HN 0.541 nan 8.250 nan 0.000 0.494 235 A N -1.345 121.478 122.820 0.005 0.000 2.828 235 A HA 0.205 4.525 4.320 0.000 0.000 0.211 235 A C 2.165 179.752 177.584 0.005 0.000 2.598 235 A CA 0.927 52.967 52.037 0.004 0.000 1.695 235 A CB -1.847 17.155 19.000 0.004 0.000 0.229 235 A HN 1.930 nan 8.150 nan 0.000 0.547 236 L N -0.379 120.848 121.223 0.006 0.000 1.933 236 L HA 0.575 4.915 4.340 0.000 0.000 0.220 236 L C 2.383 179.257 176.870 0.007 0.000 1.078 236 L CA 3.105 57.950 54.840 0.007 0.000 0.773 236 L CB -2.134 39.931 42.059 0.009 0.000 0.890 236 L HN 2.619 nan 8.230 nan 0.000 0.434 237 A N -0.118 122.706 122.820 0.006 0.000 1.799 237 A HA 0.050 4.370 4.320 0.000 0.000 0.229 237 A C 0.107 177.695 177.584 0.008 0.000 1.331 237 A CA 0.669 52.710 52.037 0.006 0.000 0.677 237 A CB -1.672 17.332 19.000 0.006 0.000 1.174 237 A HN 1.211 nan 8.150 nan 0.000 0.240 238 Q N 0.000 119.805 119.800 0.008 0.000 2.315 238 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 238 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 238 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481