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 1po2_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 IEQKA 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 1.750 122.968 121.223 -0.007 0.000 2.584 2 L HA 0.419 4.759 4.340 0.000 0.000 0.272 2 L C -1.691 175.175 176.870 -0.007 0.000 1.195 2 L CA -0.811 54.024 54.840 -0.007 0.000 0.920 2 L CB -0.154 41.900 42.059 -0.008 0.000 1.173 2 L HN 0.251 nan 8.230 nan 0.000 0.489 3 P HA 0.070 nan 4.420 nan 0.000 0.256 3 P C -0.989 176.306 177.300 -0.007 0.000 1.189 3 P CA 0.092 63.189 63.100 -0.006 0.000 0.808 3 P CB 0.149 31.846 31.700 -0.005 0.000 0.793 4 V N 0.934 120.843 119.914 -0.009 0.000 3.019 4 V HA 0.725 4.845 4.120 0.000 0.000 0.317 4 V C -0.441 175.648 176.094 -0.009 0.000 1.094 4 V CA -1.057 61.237 62.300 -0.010 0.000 1.000 4 V CB 2.545 34.359 31.823 -0.014 0.000 1.060 4 V HN 0.394 nan 8.190 nan 0.000 0.443 5 M N 3.220 122.815 119.600 -0.009 0.000 2.149 5 M HA 0.452 4.932 4.480 0.000 0.000 0.273 5 M C -1.112 175.183 176.300 -0.008 0.000 0.972 5 M CA -0.388 54.908 55.300 -0.007 0.000 0.984 5 M CB 1.415 34.012 32.600 -0.005 0.000 1.699 5 M HN 0.901 nan 8.290 nan 0.000 0.462 6 N N 3.579 122.273 118.700 -0.009 0.000 2.440 6 N HA 0.073 4.813 4.740 0.000 0.000 0.265 6 N C -0.018 175.489 175.510 -0.005 0.000 1.239 6 N CA 0.478 53.522 53.050 -0.010 0.000 0.909 6 N CB 0.914 39.395 38.487 -0.010 0.000 1.066 6 N HN 0.641 nan 8.380 nan 0.000 0.474 7 T N -0.507 114.045 114.554 -0.004 0.000 2.874 7 T HA 0.365 4.715 4.350 0.000 0.000 0.281 7 T C -2.368 172.335 174.700 0.006 0.000 0.994 7 T CA -1.663 60.439 62.100 0.002 0.000 1.015 7 T CB 0.839 69.710 68.868 0.006 0.000 1.028 7 T HN 0.216 nan 8.240 nan 0.000 0.523 8 P HA 0.242 nan 4.420 nan 0.000 0.266 8 P C 1.175 178.487 177.300 0.020 0.000 1.186 8 P CA 1.106 64.214 63.100 0.013 0.000 0.767 8 P CB -0.183 31.524 31.700 0.012 0.000 0.820 9 G N 0.772 109.586 108.800 0.024 0.000 2.234 9 G HA2 -0.251 3.709 3.960 0.000 0.000 0.235 9 G HA3 -0.251 3.709 3.960 0.000 0.000 0.235 9 G C 0.360 175.282 174.900 0.035 0.000 0.997 9 G CA 0.127 45.250 45.100 0.038 0.000 0.623 9 G HN 0.657 nan 8.290 nan 0.000 0.514 10 S N 1.641 117.351 115.700 0.016 0.000 2.596 10 S HA 0.343 4.813 4.470 0.000 0.000 0.298 10 S C 1.267 175.874 174.600 0.011 0.000 1.255 10 S CA 0.754 58.956 58.200 0.002 0.000 1.083 10 S CB 0.301 63.497 63.200 -0.007 0.000 0.837 10 S HN 0.660 nan 8.310 nan 0.000 0.499 11 N N -0.108 118.597 118.700 0.008 0.000 2.965 11 N HA -0.177 4.563 4.740 0.000 0.000 0.232 11 N C 0.224 175.770 175.510 0.059 0.000 0.913 11 N CA 1.298 54.361 53.050 0.021 0.000 0.981 11 N CB -0.918 37.577 38.487 0.013 0.000 1.077 11 N HN 0.932 nan 8.380 nan 0.000 0.589 12 Q N 0.125 119.971 119.800 0.077 0.000 2.443 12 Q HA 0.218 4.558 4.340 0.000 0.000 0.232 12 Q C -0.591 175.531 176.000 0.203 0.000 1.026 12 Q CA -0.116 55.754 55.803 0.110 0.000 0.924 12 Q CB 0.606 29.392 28.738 0.081 0.000 1.256 12 Q HN 0.274 nan 8.270 nan 0.000 0.519 13 Y N 2.675 123.002 120.300 0.044 0.000 2.464 13 Y HA 0.338 4.888 4.550 0.000 0.000 0.326 13 Y C -1.723 174.203 175.900 0.044 0.000 0.969 13 Y CA -2.013 56.120 58.100 0.054 0.000 1.270 13 Y CB 0.724 39.206 38.460 0.037 0.000 1.103 13 Y HN 0.694 nan 8.280 nan 0.000 0.491 14 L N 6.832 128.038 121.223 -0.028 0.000 2.315 14 L HA 0.282 4.622 4.340 0.000 0.000 0.283 14 L C 1.312 177.987 176.870 -0.326 0.000 1.089 14 L CA 0.601 55.327 54.840 -0.189 0.000 0.833 14 L CB 0.650 42.681 42.059 -0.046 0.000 1.170 14 L HN 0.786 nan 8.230 nan 0.000 0.442 15 T N 1.166 115.415 114.554 -0.509 0.000 2.929 15 T HA -0.085 4.265 4.350 0.000 0.000 0.271 15 T C 1.187 175.817 174.700 -0.116 0.000 1.085 15 T CA 0.927 62.819 62.100 -0.348 0.000 1.125 15 T CB -0.282 68.413 68.868 -0.288 0.000 0.874 15 T HN 0.657 nan 8.240 nan 0.000 0.494 16 A N 2.051 124.797 122.820 -0.123 0.000 2.337 16 A HA 0.304 4.624 4.320 0.000 0.000 0.227 16 A C 0.666 178.177 177.584 -0.121 0.000 1.259 16 A CA -0.191 51.788 52.037 -0.097 0.000 0.870 16 A CB -0.452 18.491 19.000 -0.095 0.000 0.927 16 A HN 0.728 nan 8.150 nan 0.000 0.497 17 D N -0.671 119.651 120.400 -0.129 0.000 2.371 17 D HA 0.133 4.773 4.640 0.000 0.000 0.242 17 D C -0.285 175.798 176.300 -0.361 0.000 1.218 17 D CA -0.443 53.378 54.000 -0.298 0.000 0.945 17 D CB 0.354 40.977 40.800 -0.294 0.000 1.137 17 D HN -0.017 nan 8.370 nan 0.000 0.464 18 N N -0.095 118.206 118.700 -0.665 0.000 2.752 18 N HA 0.216 4.956 4.740 0.000 0.000 0.260 18 N C -2.020 173.262 175.510 -0.380 0.000 1.562 18 N CA -0.506 52.302 53.050 -0.403 0.000 0.788 18 N CB -0.307 38.028 38.487 -0.254 0.000 1.192 18 N HN 0.205 nan 8.380 nan 0.000 0.503 19 F N -0.103 119.860 119.950 0.022 0.000 2.575 19 F HA 0.513 5.040 4.527 0.000 0.000 0.330 19 F C 0.986 176.790 175.800 0.006 0.000 1.056 19 F CA -0.758 57.250 58.000 0.014 0.000 0.964 19 F CB 1.072 40.083 39.000 0.018 0.000 1.258 19 F HN 0.037 nan 8.300 nan 0.000 0.484 20 Q N 0.704 120.640 119.800 0.226 0.000 2.340 20 Q HA 0.558 4.898 4.340 0.000 0.000 0.249 20 Q C -0.669 175.380 176.000 0.082 0.000 0.957 20 Q CA -0.382 55.487 55.803 0.111 0.000 0.882 20 Q CB 1.303 30.084 28.738 0.072 0.000 1.235 20 Q HN 0.726 nan 8.270 nan 0.000 0.439 21 S N 0.497 116.225 115.700 0.047 0.000 2.588 21 S HA 0.669 5.139 4.470 0.000 0.000 0.275 21 S C -2.640 171.962 174.600 0.004 0.000 1.130 21 S CA -1.499 56.713 58.200 0.020 0.000 0.855 21 S CB 0.807 64.016 63.200 0.015 0.000 1.116 21 S HN 0.422 nan 8.310 nan 0.000 0.472 22 P HA 0.263 nan 4.420 nan 0.000 0.268 22 P C -0.553 176.740 177.300 -0.012 0.000 1.204 22 P CA -0.382 62.713 63.100 -0.008 0.000 0.768 22 P CB -0.009 31.683 31.700 -0.013 0.000 0.842 23 C N 2.667 121.961 119.300 -0.009 0.000 2.499 23 C HA 0.447 4.907 4.460 0.000 0.000 0.386 23 C C 1.806 176.785 174.990 -0.018 0.000 1.293 23 C CA 0.175 59.184 59.018 -0.015 0.000 1.884 23 C CB -0.974 26.763 27.740 -0.006 0.000 2.509 23 C HN 0.767 nan 8.230 nan 0.000 0.566 24 A N 5.255 128.056 122.820 -0.032 0.000 2.119 24 A HA 0.180 4.500 4.320 0.000 0.000 0.217 24 A C 0.846 178.415 177.584 -0.024 0.000 1.153 24 A CA 0.942 52.960 52.037 -0.031 0.000 0.692 24 A CB -0.139 18.835 19.000 -0.043 0.000 0.799 24 A HN 0.837 nan 8.150 nan 0.000 0.458 25 L N 1.608 122.812 121.223 -0.032 0.000 2.502 25 L HA 0.293 4.633 4.340 0.000 0.000 0.247 25 L C -2.590 174.313 176.870 0.055 0.000 1.180 25 L CA -1.855 52.985 54.840 0.000 0.000 0.956 25 L CB 1.159 43.165 42.059 -0.088 0.000 1.282 25 L HN 0.051 nan 8.230 nan 0.000 0.470 26 P HA 0.053 nan 4.420 nan 0.000 0.269 26 P C 0.308 177.665 177.300 0.095 0.000 1.215 26 P CA 0.096 63.234 63.100 0.062 0.000 0.780 26 P CB 0.555 32.278 31.700 0.039 0.000 0.898 27 E N -1.161 119.090 120.200 0.085 0.000 2.885 27 E HA -0.274 4.076 4.350 0.000 0.000 0.267 27 E C -0.041 176.619 176.600 0.101 0.000 1.100 27 E CA 0.625 57.071 56.400 0.076 0.000 0.779 27 E CB -2.017 27.708 29.700 0.041 0.000 1.383 27 E HN 0.522 nan 8.360 nan 0.000 0.443 28 F N 2.005 121.954 119.950 -0.002 0.000 2.602 28 F HA 0.023 4.550 4.527 0.000 0.000 0.385 28 F C 0.893 176.692 175.800 -0.002 0.000 1.063 28 F CA 0.058 58.057 58.000 -0.002 0.000 1.233 28 F CB 0.444 39.442 39.000 -0.002 0.000 1.067 28 F HN -0.230 nan 8.300 nan 0.000 0.564 29 D N 6.066 126.128 120.400 -0.563 0.000 2.398 29 D HA 0.117 4.757 4.640 0.000 0.000 0.250 29 D C -0.548 175.505 176.300 -0.412 0.000 1.287 29 D CA -0.026 53.738 54.000 -0.394 0.000 0.992 29 D CB 0.277 40.873 40.800 -0.340 0.000 1.071 29 D HN 0.277 nan 8.370 nan 0.000 0.514 30 V N 3.849 123.742 119.914 -0.035 0.000 2.585 30 V HA 0.018 4.138 4.120 0.000 0.000 0.296 30 V C 1.130 177.249 176.094 0.043 0.000 1.035 30 V CA 0.001 62.381 62.300 0.132 0.000 1.084 30 V CB 1.132 33.065 31.823 0.183 0.000 0.953 30 V HN 0.519 nan 8.190 nan 0.000 0.483 31 T N 8.023 122.620 114.554 0.071 0.000 2.888 31 T HA 0.221 4.571 4.350 0.000 0.000 0.301 31 T C -1.851 172.870 174.700 0.035 0.000 1.001 31 T CA -0.440 61.680 62.100 0.034 0.000 1.147 31 T CB 0.665 69.559 68.868 0.044 0.000 0.931 31 T HN 0.604 nan 8.240 nan 0.000 0.541 32 P HA 0.340 nan 4.420 nan 0.000 0.274 32 P C -2.430 174.879 177.300 0.015 0.000 1.237 32 P CA -1.439 61.671 63.100 0.016 0.000 0.793 32 P CB -0.487 31.217 31.700 0.007 0.000 0.977 33 P HA 0.275 nan 4.420 nan 0.000 0.274 33 P C -0.218 177.085 177.300 0.006 0.000 1.231 33 P CA -0.140 62.967 63.100 0.010 0.000 0.790 33 P CB 0.379 32.084 31.700 0.009 0.000 0.951 34 I N -2.387 118.186 120.570 0.005 0.000 2.982 34 I HA 0.487 4.657 4.170 0.000 0.000 0.312 34 I C -0.146 175.971 176.117 0.001 0.000 1.041 34 I CA -1.045 60.256 61.300 0.002 0.000 1.053 34 I CB 1.624 39.625 38.000 0.002 0.000 1.248 34 I HN -0.001 nan 8.210 nan 0.000 0.471 35 D N 3.670 124.069 120.400 -0.001 0.000 2.608 35 D HA 0.302 4.942 4.640 0.000 0.000 0.224 35 D C 0.095 176.393 176.300 -0.003 0.000 1.123 35 D CA -0.180 53.819 54.000 -0.002 0.000 1.030 35 D CB -0.420 40.378 40.800 -0.003 0.000 1.093 35 D HN 0.408 nan 8.370 nan 0.000 0.497 36 I N 3.516 124.084 120.570 -0.003 0.000 2.668 36 I HA 0.054 4.224 4.170 0.000 0.000 0.285 36 I C -1.343 174.770 176.117 -0.006 0.000 1.168 36 I CA -1.454 59.843 61.300 -0.004 0.000 1.424 36 I CB 0.155 38.153 38.000 -0.003 0.000 1.377 36 I HN 0.184 nan 8.210 nan 0.000 0.560 37 P HA 0.104 nan 4.420 nan 0.000 0.268 37 P C 0.586 177.880 177.300 -0.010 0.000 1.208 37 P CA 0.111 63.206 63.100 -0.009 0.000 0.777 37 P CB 0.589 32.284 31.700 -0.009 0.000 0.875 38 G N 0.175 108.967 108.800 -0.012 0.000 2.171 38 G HA2 -0.233 3.727 3.960 0.000 0.000 0.238 38 G HA3 -0.233 3.727 3.960 0.000 0.000 0.238 38 G C 0.031 174.922 174.900 -0.014 0.000 1.039 38 G CA -0.155 44.937 45.100 -0.014 0.000 0.759 38 G HN 0.721 nan 8.290 nan 0.000 0.501 39 E N -0.134 120.058 120.200 -0.013 0.000 2.384 39 E HA 0.405 4.755 4.350 0.000 0.000 0.266 39 E C 0.241 176.832 176.600 -0.015 0.000 1.012 39 E CA -0.310 56.083 56.400 -0.013 0.000 0.901 39 E CB 0.756 30.449 29.700 -0.011 0.000 0.967 39 E HN 0.162 nan 8.360 nan 0.000 0.435 40 V N 5.698 125.602 119.914 -0.016 0.000 2.459 40 V HA 0.171 4.291 4.120 0.000 0.000 0.295 40 V C 0.796 176.881 176.094 -0.015 0.000 1.029 40 V CA -0.656 61.634 62.300 -0.017 0.000 0.874 40 V CB 1.604 33.416 31.823 -0.019 0.000 0.985 40 V HN 0.694 nan 8.190 nan 0.000 0.438 41 K N 2.067 122.458 120.400 -0.015 0.000 2.308 41 K HA 0.239 4.559 4.320 0.000 0.000 0.197 41 K C 0.441 177.035 176.600 -0.011 0.000 1.049 41 K CA 0.398 56.678 56.287 -0.012 0.000 0.991 41 K CB 0.316 32.809 32.500 -0.012 0.000 0.836 41 K HN 0.624 nan 8.250 nan 0.000 0.500 42 N N 0.391 119.084 118.700 -0.013 0.000 2.324 42 N HA 0.108 4.848 4.740 0.000 0.000 0.285 42 N C 0.634 176.137 175.510 -0.011 0.000 1.076 42 N CA -0.104 52.940 53.050 -0.010 0.000 0.864 42 N CB 1.310 39.789 38.487 -0.013 0.000 1.632 42 N HN -0.302 nan 8.380 nan 0.000 0.478 43 M N 1.870 121.469 119.600 -0.002 0.000 2.195 43 M HA -0.095 4.385 4.480 0.000 0.000 0.260 43 M C 1.708 178.001 176.300 -0.012 0.000 1.066 43 M CA 1.286 56.587 55.300 0.002 0.000 1.089 43 M CB -0.641 31.986 32.600 0.045 0.000 1.377 43 M HN 0.601 nan 8.290 nan 0.000 0.411 44 M N -0.297 119.292 119.600 -0.019 0.000 2.358 44 M HA -0.145 4.335 4.480 0.000 0.000 0.264 44 M C 1.769 178.046 176.300 -0.038 0.000 1.064 44 M CA 1.191 56.480 55.300 -0.017 0.000 1.093 44 M CB -1.155 31.451 32.600 0.009 0.000 1.401 44 M HN 0.360 nan 8.290 nan 0.000 0.440 45 E N 0.339 120.519 120.200 -0.035 0.000 2.118 45 E HA -0.168 4.182 4.350 0.000 0.000 0.195 45 E C 2.085 178.651 176.600 -0.056 0.000 0.992 45 E CA 1.031 57.405 56.400 -0.043 0.000 0.804 45 E CB -0.139 29.541 29.700 -0.034 0.000 0.741 45 E HN 0.488 nan 8.360 nan 0.000 0.458 46 L N 0.144 121.337 121.223 -0.050 0.000 2.109 46 L HA -0.055 4.285 4.340 0.000 0.000 0.207 46 L C 2.540 179.359 176.870 -0.085 0.000 1.086 46 L CA 0.771 55.577 54.840 -0.055 0.000 0.760 46 L CB -0.497 41.540 42.059 -0.036 0.000 0.910 46 L HN 0.123 nan 8.230 nan 0.000 0.437 47 A N -0.039 122.719 122.820 -0.104 0.000 2.067 47 A HA -0.160 4.160 4.320 0.000 0.000 0.219 47 A C 2.023 179.470 177.584 -0.229 0.000 1.158 47 A CA 1.165 53.092 52.037 -0.183 0.000 0.661 47 A CB -0.345 18.522 19.000 -0.221 0.000 0.801 47 A HN 0.454 nan 8.150 nan 0.000 0.452 48 E N -0.603 119.496 120.200 -0.168 0.000 2.481 48 E HA 0.102 4.452 4.350 0.000 0.000 0.195 48 E C -0.379 176.136 176.600 -0.141 0.000 1.047 48 E CA -0.164 56.139 56.400 -0.161 0.000 0.867 48 E CB 0.005 29.637 29.700 -0.113 0.000 0.858 48 E HN 0.641 nan 8.360 nan 0.000 0.513 49 I N 2.276 122.771 120.570 -0.124 0.000 2.416 49 I HA 0.019 4.190 4.170 0.000 0.000 0.288 49 I C 0.254 176.303 176.117 -0.113 0.000 1.051 49 I CA -0.540 60.695 61.300 -0.108 0.000 1.375 49 I CB 0.637 38.588 38.000 -0.082 0.000 1.407 49 I HN -0.201 nan 8.210 nan 0.000 0.516 50 D N 4.859 125.189 120.400 -0.117 0.000 2.487 50 D HA 0.080 4.720 4.640 0.000 0.000 0.243 50 D C -0.060 176.274 176.300 0.056 0.000 1.154 50 D CA 0.748 54.706 54.000 -0.070 0.000 0.876 50 D CB 0.851 41.555 40.800 -0.161 0.000 1.161 50 D HN 0.443 nan 8.370 nan 0.000 0.478 51 T N 2.361 116.974 114.554 0.097 0.000 2.887 51 T HA 0.348 4.698 4.350 0.000 0.000 0.288 51 T C 0.181 174.899 174.700 0.030 0.000 1.021 51 T CA -0.645 61.511 62.100 0.094 0.000 1.000 51 T CB 1.505 70.359 68.868 -0.024 0.000 1.034 51 T HN 0.241 nan 8.240 nan 0.000 0.467 52 M N 3.678 123.179 119.600 -0.164 0.000 2.200 52 M HA 0.408 4.888 4.480 0.000 0.000 0.355 52 M C -0.659 175.478 176.300 -0.272 0.000 1.283 52 M CA -0.187 54.773 55.300 -0.566 0.000 1.124 52 M CB 0.175 32.360 32.600 -0.692 0.000 1.625 52 M HN 0.513 nan 8.290 nan 0.000 0.463 53 I N 8.054 128.417 120.570 -0.345 0.000 2.416 53 I HA 0.209 4.379 4.170 0.000 0.000 0.288 53 I C -1.834 174.169 176.117 -0.190 0.000 1.051 53 I CA -1.917 59.159 61.300 -0.374 0.000 1.375 53 I CB 0.572 38.020 38.000 -0.920 0.000 1.407 53 I HN 0.503 nan 8.210 nan 0.000 0.516 54 P HA 0.093 nan 4.420 nan 0.000 0.237 54 P C 0.428 177.637 177.300 -0.153 0.000 1.788 54 P CA -0.024 62.901 63.100 -0.291 0.000 1.061 54 P CB -0.206 31.265 31.700 -0.383 0.000 1.967 55 F N 0.251 120.189 119.950 -0.020 0.000 2.126 55 F HA -0.136 4.391 4.527 0.000 0.000 0.299 55 F C 1.480 177.265 175.800 -0.026 0.000 1.096 55 F CA 1.543 59.547 58.000 0.007 0.000 1.255 55 F CB -0.367 38.664 39.000 0.052 0.000 0.997 55 F HN 0.135 nan 8.300 nan 0.000 0.479 56 D N 0.622 121.108 120.400 0.144 0.000 2.564 56 D HA 0.160 4.800 4.640 0.000 0.000 0.226 56 D C 0.056 176.345 176.300 -0.017 0.000 1.149 56 D CA 0.060 54.093 54.000 0.055 0.000 0.994 56 D CB -0.128 40.696 40.800 0.040 0.000 1.029 56 D HN 0.141 nan 8.370 nan 0.000 0.517 57 L N 2.284 123.494 121.223 -0.021 0.000 2.939 57 L HA 0.076 4.416 4.340 0.000 0.000 0.239 57 L C 1.080 177.928 176.870 -0.037 0.000 1.325 57 L CA -0.310 54.498 54.840 -0.054 0.000 1.170 57 L CB -0.558 41.465 42.059 -0.061 0.000 1.538 57 L HN 0.198 nan 8.230 nan 0.000 0.452 58 S N -0.618 115.067 115.700 -0.026 0.000 2.579 58 S HA 0.233 4.703 4.470 0.000 0.000 0.275 58 S C 1.583 176.166 174.600 -0.028 0.000 1.345 58 S CA -0.050 58.138 58.200 -0.020 0.000 1.031 58 S CB 1.749 64.940 63.200 -0.014 0.000 0.892 58 S HN 0.346 nan 8.310 nan 0.000 0.529 59 A N 2.201 125.007 122.820 -0.023 0.000 2.042 59 A HA -0.121 4.199 4.320 0.000 0.000 0.222 59 A C 2.244 179.812 177.584 -0.026 0.000 1.167 59 A CA 2.296 54.319 52.037 -0.024 0.000 0.649 59 A CB -1.682 17.307 19.000 -0.018 0.000 0.809 59 A HN 1.239 nan 8.150 nan 0.000 0.457 60 T N -4.479 110.061 114.554 -0.023 0.000 3.014 60 T HA 0.171 4.521 4.350 0.000 0.000 0.250 60 T C 1.514 176.197 174.700 -0.027 0.000 1.060 60 T CA 0.540 62.626 62.100 -0.022 0.000 1.040 60 T CB 0.199 69.058 68.868 -0.015 0.000 0.971 60 T HN 0.330 nan 8.240 nan 0.000 0.497 61 K N 1.938 122.318 120.400 -0.033 0.000 2.284 61 K HA 0.163 4.483 4.320 0.000 0.000 0.198 61 K C 0.978 177.534 176.600 -0.073 0.000 1.048 61 K CA 0.274 56.535 56.287 -0.043 0.000 0.987 61 K CB 0.007 32.484 32.500 -0.038 0.000 0.800 61 K HN 0.659 nan 8.250 nan 0.000 0.486 62 K N 2.374 122.726 120.400 -0.079 0.000 2.469 62 K HA -0.005 4.315 4.320 0.000 0.000 0.274 62 K C -0.013 176.521 176.600 -0.110 0.000 0.983 62 K CA 0.099 56.320 56.287 -0.111 0.000 0.974 62 K CB 0.060 32.502 32.500 -0.097 0.000 0.913 62 K HN 0.005 nan 8.250 nan 0.000 0.493 63 N N -0.109 118.507 118.700 -0.141 0.000 2.693 63 N HA -0.194 4.546 4.740 0.000 0.000 0.249 63 N C -0.699 174.767 175.510 -0.073 0.000 1.119 63 N CA 1.762 54.746 53.050 -0.109 0.000 0.717 63 N CB -1.541 36.895 38.487 -0.086 0.000 1.071 63 N HN 0.983 nan 8.380 nan 0.000 0.555 64 T N -4.617 109.887 114.554 -0.083 0.000 2.865 64 T HA 0.534 4.884 4.350 0.000 0.000 0.294 64 T C 1.402 176.085 174.700 -0.028 0.000 1.119 64 T CA -0.905 61.172 62.100 -0.039 0.000 1.007 64 T CB 1.525 70.376 68.868 -0.028 0.000 1.225 64 T HN -0.144 nan 8.240 nan 0.000 0.515 65 M N 0.620 120.246 119.600 0.044 0.000 2.346 65 M HA -0.063 4.417 4.480 0.000 0.000 0.263 65 M C 1.876 178.244 176.300 0.113 0.000 1.064 65 M CA 1.339 56.721 55.300 0.137 0.000 1.083 65 M CB -0.901 31.772 32.600 0.122 0.000 1.399 65 M HN 0.729 nan 8.290 nan 0.000 0.435 66 E N 0.669 120.888 120.200 0.032 0.000 2.160 66 E HA -0.204 4.146 4.350 0.000 0.000 0.195 66 E C 1.898 178.489 176.600 -0.015 0.000 0.991 66 E CA 1.460 57.872 56.400 0.019 0.000 0.810 66 E CB -0.533 29.168 29.700 0.001 0.000 0.742 66 E HN 0.719 nan 8.360 nan 0.000 0.466 67 M N -1.310 118.216 119.600 -0.124 0.000 2.346 67 M HA -0.149 4.331 4.480 0.000 0.000 0.263 67 M C 1.314 177.488 176.300 -0.209 0.000 1.064 67 M CA 1.546 56.716 55.300 -0.216 0.000 1.083 67 M CB -0.498 31.874 32.600 -0.379 0.000 1.399 67 M HN -0.065 nan 8.290 nan 0.000 0.435 68 Y N 1.152 121.462 120.300 0.017 0.000 2.544 68 Y HA 0.259 4.809 4.550 0.000 0.000 0.286 68 Y C 0.497 176.439 175.900 0.070 0.000 1.141 68 Y CA 0.180 58.290 58.100 0.017 0.000 1.299 68 Y CB 0.026 38.468 38.460 -0.031 0.000 1.030 68 Y HN 0.230 nan 8.280 nan 0.000 0.543 69 R N 0.511 121.125 120.500 0.189 0.000 2.198 69 R HA 0.421 4.761 4.340 0.000 0.000 0.339 69 R C -1.070 175.297 176.300 0.112 0.000 1.020 69 R CA -0.447 55.739 56.100 0.142 0.000 0.864 69 R CB 1.254 31.611 30.300 0.096 0.000 1.105 69 R HN -0.181 nan 8.270 nan 0.000 0.463 70 V N 4.439 124.419 119.914 0.110 0.000 2.368 70 V HA 0.215 4.335 4.120 0.000 0.000 0.266 70 V C 0.617 176.720 176.094 0.015 0.000 1.045 70 V CA -0.528 61.789 62.300 0.028 0.000 0.899 70 V CB 0.755 32.537 31.823 -0.069 0.000 1.006 70 V HN 0.617 nan 8.190 nan 0.000 0.470 71 R N 5.003 125.509 120.500 0.010 0.000 2.389 71 R HA 0.563 4.903 4.340 0.000 0.000 0.295 71 R C -0.850 175.471 176.300 0.034 0.000 1.075 71 R CA -0.236 55.875 56.100 0.018 0.000 1.005 71 R CB 0.475 30.786 30.300 0.019 0.000 0.987 71 R HN 0.680 nan 8.270 nan 0.000 0.452 72 L N 2.336 123.597 121.223 0.064 0.000 2.303 72 L HA 0.607 4.947 4.340 0.000 0.000 0.266 72 L C -0.203 176.756 176.870 0.148 0.000 1.011 72 L CA -0.912 54.020 54.840 0.153 0.000 0.818 72 L CB 2.090 44.263 42.059 0.190 0.000 1.326 72 L HN 0.797 nan 8.230 nan 0.000 0.435 73 S N -2.058 113.752 115.700 0.184 0.000 2.607 73 S HA 0.238 4.708 4.470 0.000 0.000 0.273 73 S C -0.483 174.131 174.600 0.024 0.000 1.148 73 S CA -0.757 57.490 58.200 0.078 0.000 0.833 73 S CB 1.759 64.976 63.200 0.027 0.000 1.130 73 S HN 0.733 nan 8.310 nan 0.000 0.470 74 D N 0.706 121.108 120.400 0.003 0.000 2.395 74 D HA 0.014 4.654 4.640 0.000 0.000 0.250 74 D C 0.407 176.656 176.300 -0.086 0.000 1.203 74 D CA -0.286 53.695 54.000 -0.031 0.000 0.872 74 D CB -0.591 40.208 40.800 -0.002 0.000 0.941 74 D HN 0.723 nan 8.370 nan 0.000 0.504 75 K N 0.076 120.396 120.400 -0.135 0.000 2.276 75 K HA 0.294 4.614 4.320 0.000 0.000 0.259 75 K C -2.304 174.187 176.600 -0.182 0.000 1.001 75 K CA -1.376 54.824 56.287 -0.145 0.000 0.927 75 K CB -0.266 32.144 32.500 -0.149 0.000 0.969 75 K HN -0.156 nan 8.250 nan 0.000 0.490 76 P HA -0.095 nan 4.420 nan 0.000 0.269 76 P C -0.787 176.442 177.300 -0.118 0.000 1.217 76 P CA 0.075 63.120 63.100 -0.092 0.000 0.783 76 P CB 0.215 31.883 31.700 -0.054 0.000 0.898 77 H N 0.225 119.215 119.070 -0.133 0.000 3.070 77 H HA 0.220 4.776 4.556 0.000 0.000 0.313 77 H C -0.074 175.214 175.328 -0.068 0.000 0.997 77 H CA 1.016 56.996 56.048 -0.113 0.000 1.438 77 H CB -0.004 29.727 29.762 -0.053 0.000 1.455 77 H HN 0.256 nan 8.280 nan 0.000 0.575 78 T N 2.904 117.062 114.554 -0.660 0.000 2.916 78 T HA 0.187 4.537 4.350 0.000 0.000 0.292 78 T C 0.135 174.526 174.700 -0.515 0.000 1.055 78 T CA -0.881 60.938 62.100 -0.467 0.000 1.009 78 T CB 1.077 69.831 68.868 -0.190 0.000 1.118 78 T HN 0.668 nan 8.240 nan 0.000 0.497 79 D N 1.758 122.034 120.400 -0.207 0.000 2.342 79 D HA 0.217 4.857 4.640 0.000 0.000 0.221 79 D C -0.267 176.163 176.300 0.217 0.000 1.101 79 D CA 0.026 54.026 54.000 -0.001 0.000 0.837 79 D CB 0.264 41.054 40.800 -0.017 0.000 0.938 79 D HN 0.492 nan 8.370 nan 0.000 0.508 80 D N 1.421 121.917 120.400 0.160 0.000 2.304 80 D HA 0.177 4.817 4.640 0.000 0.000 0.247 80 D C -2.195 174.134 176.300 0.049 0.000 1.089 80 D CA -1.428 52.668 54.000 0.160 0.000 0.910 80 D CB 1.306 42.135 40.800 0.048 0.000 1.199 80 D HN -0.026 nan 8.370 nan 0.000 0.426 81 P HA 0.155 nan 4.420 nan 0.000 0.271 81 P C 0.916 177.961 177.300 -0.426 0.000 1.216 81 P CA -0.120 62.550 63.100 -0.716 0.000 0.771 81 P CB 1.010 32.348 31.700 -0.603 0.000 0.864 82 I N 1.906 122.167 120.570 -0.515 0.000 2.233 82 I HA -0.122 4.048 4.170 0.000 0.000 0.243 82 I C 0.913 176.838 176.117 -0.321 0.000 1.093 82 I CA 1.471 62.551 61.300 -0.367 0.000 1.380 82 I CB -0.229 37.477 38.000 -0.490 0.000 1.067 82 I HN 0.320 nan 8.210 nan 0.000 0.413 83 L N -2.729 118.262 121.223 -0.387 0.000 2.465 83 L HA 0.629 4.969 4.340 0.000 0.000 0.257 83 L C -1.316 175.418 176.870 -0.228 0.000 0.988 83 L CA -0.817 53.855 54.840 -0.280 0.000 0.827 83 L CB 1.712 43.553 42.059 -0.363 0.000 1.397 83 L HN -0.261 nan 8.230 nan 0.000 0.410 84 C N 2.109 121.352 119.300 -0.094 0.000 2.498 84 C HA 0.860 5.320 4.460 0.000 0.000 0.316 84 C C -0.572 174.469 174.990 0.084 0.000 1.209 84 C CA -0.597 58.411 59.018 -0.016 0.000 1.518 84 C CB 1.381 29.114 27.740 -0.011 0.000 2.147 84 C HN 0.895 nan 8.230 nan 0.000 0.483 85 L N 2.219 123.524 121.223 0.137 0.000 2.505 85 L HA 0.399 4.739 4.340 0.000 0.000 0.266 85 L C -0.448 176.544 176.870 0.202 0.000 0.954 85 L CA 0.215 55.161 54.840 0.176 0.000 0.852 85 L CB 2.092 44.269 42.059 0.196 0.000 1.282 85 L HN 0.741 nan 8.230 nan 0.000 0.403 86 S N 3.839 119.658 115.700 0.197 0.000 2.505 86 S HA 0.228 4.698 4.470 0.000 0.000 0.276 86 S C -0.010 174.676 174.600 0.143 0.000 1.274 86 S CA -0.396 57.910 58.200 0.176 0.000 1.053 86 S CB 0.935 64.230 63.200 0.160 0.000 0.919 86 S HN 0.437 nan 8.310 nan 0.000 0.490 87 L N 4.979 126.283 121.223 0.135 0.000 2.400 87 L HA 0.184 4.524 4.340 0.000 0.000 0.262 87 L C -0.158 176.827 176.870 0.192 0.000 1.309 87 L CA 0.671 55.622 54.840 0.184 0.000 1.186 87 L CB -0.803 41.402 42.059 0.243 0.000 1.375 87 L HN 0.506 nan 8.230 nan 0.000 0.433 88 S N 4.839 120.625 115.700 0.143 0.000 2.128 88 S HA 0.313 4.783 4.470 0.000 0.000 0.157 88 S C -1.785 172.834 174.600 0.031 0.000 1.650 88 S CA -0.607 57.676 58.200 0.139 0.000 1.269 88 S CB 0.645 63.928 63.200 0.139 0.000 1.227 88 S HN 0.403 nan 8.310 nan 0.000 0.405 89 P HA -0.086 nan 4.420 nan 0.000 0.218 89 P C 1.148 178.361 177.300 -0.146 0.000 1.148 89 P CA 0.969 63.935 63.100 -0.222 0.000 0.822 89 P CB 0.185 31.583 31.700 -0.504 0.000 0.784 90 A N -0.610 122.144 122.820 -0.110 0.000 2.095 90 A HA 0.057 4.377 4.320 0.000 0.000 0.212 90 A C 2.097 179.706 177.584 0.042 0.000 1.162 90 A CA 1.305 53.324 52.037 -0.031 0.000 0.753 90 A CB -0.618 18.381 19.000 -0.001 0.000 0.840 90 A HN 0.332 nan 8.150 nan 0.000 0.468 91 S N -1.236 114.506 115.700 0.071 0.000 2.539 91 S HA 0.074 4.544 4.470 0.000 0.000 0.226 91 S C 0.478 175.137 174.600 0.097 0.000 1.054 91 S CA 0.068 58.328 58.200 0.099 0.000 0.910 91 S CB -0.358 62.909 63.200 0.111 0.000 0.818 91 S HN 0.451 nan 8.310 nan 0.000 0.490 92 D N 3.891 124.344 120.400 0.089 0.000 2.450 92 D HA 0.110 4.750 4.640 0.000 0.000 0.247 92 D C -1.565 174.784 176.300 0.081 0.000 1.162 92 D CA -1.305 52.748 54.000 0.088 0.000 0.879 92 D CB 1.473 42.329 40.800 0.093 0.000 1.163 92 D HN 0.040 nan 8.370 nan 0.000 0.472 93 P HA -0.127 nan 4.420 nan 0.000 0.219 93 P C 1.017 178.335 177.300 0.031 0.000 1.146 93 P CA 1.131 64.262 63.100 0.053 0.000 0.808 93 P CB 0.206 31.916 31.700 0.017 0.000 0.779 94 R N -1.127 119.386 120.500 0.021 0.000 2.153 94 R HA 0.119 4.459 4.340 0.000 0.000 0.218 94 R C 2.254 178.525 176.300 -0.048 0.000 1.072 94 R CA 0.772 56.854 56.100 -0.030 0.000 0.990 94 R CB -0.442 29.850 30.300 -0.012 0.000 0.889 94 R HN 0.254 nan 8.270 nan 0.000 0.452 95 L N -0.367 120.859 121.223 0.005 0.000 2.388 95 L HA 0.045 4.385 4.340 0.000 0.000 0.209 95 L C 2.253 179.131 176.870 0.013 0.000 1.061 95 L CA 0.431 55.263 54.840 -0.012 0.000 0.834 95 L CB -0.202 41.858 42.059 0.003 0.000 1.029 95 L HN 0.171 nan 8.230 nan 0.000 0.473 96 S N -1.021 114.720 115.700 0.068 0.000 2.441 96 S HA -0.249 4.221 4.470 0.000 0.000 0.242 96 S C 1.491 176.127 174.600 0.060 0.000 1.018 96 S CA 1.263 59.520 58.200 0.094 0.000 0.988 96 S CB -0.589 62.712 63.200 0.169 0.000 0.778 96 S HN 0.505 nan 8.310 nan 0.000 0.498 97 H N 1.363 120.466 119.070 0.055 0.000 2.672 97 H HA 0.216 4.772 4.556 0.000 0.000 0.277 97 H C 0.643 175.992 175.328 0.034 0.000 1.074 97 H CA 0.527 56.612 56.048 0.062 0.000 1.173 97 H CB 0.390 30.148 29.762 -0.007 0.000 1.558 97 H HN 0.633 nan 8.280 nan 0.000 0.539 98 T N -1.893 112.705 114.554 0.074 0.000 2.828 98 T HA 0.017 4.367 4.350 0.000 0.000 0.290 98 T C 1.592 176.285 174.700 -0.010 0.000 1.019 98 T CA -0.541 61.566 62.100 0.010 0.000 1.031 98 T CB 1.537 70.366 68.868 -0.065 0.000 1.001 98 T HN -0.033 nan 8.240 nan 0.000 0.531 99 M N 1.194 120.780 119.600 -0.024 0.000 2.106 99 M HA -0.040 4.440 4.480 0.000 0.000 0.259 99 M C 1.779 178.046 176.300 -0.056 0.000 1.068 99 M CA 1.469 56.753 55.300 -0.027 0.000 1.100 99 M CB -1.400 31.178 32.600 -0.037 0.000 1.351 99 M HN 0.771 nan 8.290 nan 0.000 0.404 100 L N -0.266 120.885 121.223 -0.119 0.000 1.989 100 L HA -0.004 4.336 4.340 0.000 0.000 0.211 100 L C 2.233 179.028 176.870 -0.125 0.000 1.071 100 L CA 2.377 57.111 54.840 -0.177 0.000 0.749 100 L CB -1.479 40.400 42.059 -0.300 0.000 0.890 100 L HN 0.393 nan 8.230 nan 0.000 0.431 101 G N -1.204 107.529 108.800 -0.111 0.000 2.440 101 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 101 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 101 G C 1.445 176.298 174.900 -0.078 0.000 1.154 101 G CA 0.728 45.777 45.100 -0.084 0.000 0.767 101 G HN 0.433 nan 8.290 nan 0.000 0.552 102 E N 0.491 120.661 120.200 -0.050 0.000 2.051 102 E HA -0.083 4.267 4.350 0.000 0.000 0.192 102 E C 2.648 179.281 176.600 0.054 0.000 0.991 102 E CA 0.651 57.023 56.400 -0.046 0.000 0.799 102 E CB -0.297 29.426 29.700 0.037 0.000 0.748 102 E HN 0.523 nan 8.360 nan 0.000 0.449 103 I N 0.653 121.290 120.570 0.111 0.000 2.226 103 I HA -0.276 3.894 4.170 0.000 0.000 0.245 103 I C 2.308 178.603 176.117 0.298 0.000 1.100 103 I CA 0.601 62.040 61.300 0.231 0.000 1.374 103 I CB -0.212 37.866 38.000 0.129 0.000 1.057 103 I HN 0.056 nan 8.210 nan 0.000 0.413 104 L N 0.562 121.881 121.223 0.159 0.000 2.127 104 L HA -0.215 4.125 4.340 0.000 0.000 0.211 104 L C 1.933 178.873 176.870 0.117 0.000 1.089 104 L CA 1.717 56.664 54.840 0.177 0.000 0.757 104 L CB -0.955 41.141 42.059 0.061 0.000 0.899 104 L HN 0.293 nan 8.230 nan 0.000 0.434 105 N N -1.652 117.007 118.700 -0.068 0.000 2.571 105 N HA -0.118 4.622 4.740 0.000 0.000 0.189 105 N C 0.506 175.791 175.510 -0.375 0.000 1.154 105 N CA 0.479 53.355 53.050 -0.291 0.000 0.907 105 N CB 0.146 38.221 38.487 -0.687 0.000 0.977 105 N HN 0.399 nan 8.380 nan 0.000 0.449 106 Y N -0.986 119.261 120.300 -0.088 0.000 2.507 106 Y HA 0.223 4.773 4.550 0.000 0.000 0.254 106 Y C -0.409 175.208 175.900 -0.471 0.000 1.171 106 Y CA -0.105 57.851 58.100 -0.239 0.000 1.238 106 Y CB 0.273 38.584 38.460 -0.248 0.000 1.148 106 Y HN -0.070 nan 8.280 nan 0.000 0.525 107 Y N -2.025 118.317 120.300 0.069 0.000 2.581 107 Y HA 0.274 4.824 4.550 0.000 0.000 0.345 107 Y C 1.186 177.081 175.900 -0.008 0.000 1.036 107 Y CA -1.018 57.103 58.100 0.035 0.000 1.042 107 Y CB 1.703 40.212 38.460 0.082 0.000 1.289 107 Y HN -0.260 nan 8.280 nan 0.000 0.471 108 T N -1.239 113.343 114.554 0.047 0.000 3.044 108 T HA 0.085 4.435 4.350 0.000 0.000 0.255 108 T C -0.274 174.423 174.700 -0.005 0.000 1.073 108 T CA 0.747 62.783 62.100 -0.106 0.000 1.125 108 T CB -0.172 68.451 68.868 -0.408 0.000 0.908 108 T HN 0.504 nan 8.240 nan 0.000 0.480 109 H N 0.186 119.360 119.070 0.173 0.000 2.589 109 H HA 0.453 5.009 4.556 0.000 0.000 0.351 109 H C -0.943 174.600 175.328 0.358 0.000 1.074 109 H CA -1.427 54.728 56.048 0.178 0.000 1.203 109 H CB 1.569 31.270 29.762 -0.102 0.000 1.558 109 H HN 0.321 nan 8.280 nan 0.000 0.522 110 W N 1.982 123.498 121.300 0.360 0.000 2.799 110 W HA 0.860 5.520 4.660 0.000 0.000 0.349 110 W C -1.726 174.634 176.519 -0.265 0.000 1.100 110 W CA -1.299 56.091 57.345 0.075 0.000 1.174 110 W CB 1.227 30.706 29.460 0.032 0.000 1.427 110 W HN 0.688 nan 8.180 nan 0.000 0.547 111 A N 1.593 123.905 122.820 -0.847 0.000 2.594 111 A HA 0.900 5.220 4.320 0.000 0.000 0.295 111 A C -0.204 176.445 177.584 -1.558 0.000 1.071 111 A CA -0.064 50.962 52.037 -1.685 0.000 0.685 111 A CB 1.036 18.791 19.000 -2.076 0.000 1.285 111 A HN 2.239 nan 8.150 nan 0.000 0.405 112 G N -0.365 107.496 108.800 -1.566 0.000 0.000 112 G HA2 0.457 4.417 3.960 0.000 0.000 0.000 112 G HA3 0.457 4.417 3.960 0.000 0.000 0.000 112 G C -0.434 174.614 174.900 0.246 0.000 0.000 112 G CA -0.235 44.521 45.100 -0.574 0.000 0.000 112 G HN 1.535 nan 8.290 nan 0.000 0.000 113 S N -0.562 115.330 115.700 0.319 0.000 2.578 113 S HA 0.789 5.259 4.470 0.000 0.000 0.283 113 S C 0.265 175.031 174.600 0.277 0.000 1.195 113 S CA -0.518 57.886 58.200 0.339 0.000 1.050 113 S CB 1.229 64.553 63.200 0.206 0.000 1.012 113 S HN 0.635 nan 8.310 nan 0.000 0.511 114 L N 2.348 123.671 121.223 0.166 0.000 2.333 114 L HA 0.639 4.979 4.340 0.000 0.000 0.269 114 L C -0.319 176.500 176.870 -0.086 0.000 1.010 114 L CA -0.867 53.943 54.840 -0.050 0.000 0.818 114 L CB 1.651 43.646 42.059 -0.105 0.000 1.306 114 L HN 0.606 nan 8.230 nan 0.000 0.430 115 K N 1.049 121.308 120.400 -0.235 0.000 2.443 115 K HA 0.588 4.908 4.320 0.000 0.000 0.252 115 K C -1.669 174.743 176.600 -0.313 0.000 0.933 115 K CA -0.582 55.618 56.287 -0.144 0.000 0.792 115 K CB 1.963 34.410 32.500 -0.087 0.000 1.185 115 K HN 0.150 nan 8.250 nan 0.000 0.425 116 F N 1.295 121.200 119.950 -0.074 0.000 2.415 116 F HA 0.309 4.836 4.527 0.000 0.000 0.348 116 F C 0.039 175.702 175.800 -0.228 0.000 1.119 116 F CA -0.338 57.564 58.000 -0.164 0.000 1.069 116 F CB 2.270 41.210 39.000 -0.100 0.000 1.124 116 F HN 0.440 nan 8.300 nan 0.000 0.472 117 T N 4.428 118.885 114.554 -0.162 0.000 2.807 117 T HA 0.531 4.881 4.350 0.000 0.000 0.279 117 T C -0.878 173.677 174.700 -0.242 0.000 0.993 117 T CA -0.473 61.539 62.100 -0.147 0.000 0.970 117 T CB 0.523 69.338 68.868 -0.089 0.000 0.950 117 T HN 0.129 nan 8.240 nan 0.000 0.441 118 F N 2.486 122.427 119.950 -0.015 0.000 2.436 118 F HA 0.603 5.130 4.527 0.000 0.000 0.340 118 F C -0.134 175.704 175.800 0.063 0.000 1.113 118 F CA -1.212 56.821 58.000 0.055 0.000 1.022 118 F CB 1.332 40.314 39.000 -0.029 0.000 1.128 118 F HN 0.281 nan 8.300 nan 0.000 0.466 119 L N 4.832 126.353 121.223 0.496 0.000 2.280 119 L HA 0.472 4.812 4.340 0.000 0.000 0.287 119 L C -1.160 176.070 176.870 0.599 0.000 1.023 119 L CA -0.526 54.606 54.840 0.486 0.000 0.819 119 L CB 0.483 42.794 42.059 0.419 0.000 1.212 119 L HN 0.474 nan 8.230 nan 0.000 0.420 120 F N 5.626 125.891 119.950 0.525 0.000 2.466 120 F HA 0.233 4.760 4.527 0.000 0.000 0.363 120 F C 0.583 176.511 175.800 0.213 0.000 1.109 120 F CA -0.187 58.018 58.000 0.341 0.000 1.161 120 F CB 0.341 39.485 39.000 0.240 0.000 1.117 120 F HN 0.556 nan 8.300 nan 0.000 0.539 121 C N 5.640 124.808 119.300 -0.220 0.000 2.353 121 C HA 0.408 4.868 4.460 0.000 0.000 0.338 121 C C 1.383 176.126 174.990 -0.412 0.000 1.343 121 C CA -0.341 58.557 59.018 -0.200 0.000 1.760 121 C CB -1.834 25.872 27.740 -0.057 0.000 2.111 121 C HN 0.981 nan 8.230 nan 0.000 0.576 122 G N 0.946 109.172 108.800 -0.956 0.000 2.543 122 G HA2 0.468 4.428 3.960 0.000 0.000 0.290 122 G HA3 0.468 4.428 3.960 0.000 0.000 0.290 122 G C 0.162 174.960 174.900 -0.170 0.000 1.310 122 G CA -0.000 44.692 45.100 -0.680 0.000 1.025 122 G HN 0.524 nan 8.290 nan 0.000 0.502 123 S N -1.093 114.602 115.700 -0.008 0.000 2.600 123 S HA 0.138 4.608 4.470 0.000 0.000 0.265 123 S C 1.470 176.161 174.600 0.152 0.000 1.325 123 S CA -0.104 58.136 58.200 0.066 0.000 1.002 123 S CB 1.153 64.385 63.200 0.054 0.000 0.921 123 S HN 0.443 nan 8.310 nan 0.000 0.554 124 M N 1.061 120.730 119.600 0.116 0.000 2.279 124 M HA 0.085 4.565 4.480 0.000 0.000 0.264 124 M C 1.615 177.973 176.300 0.097 0.000 1.062 124 M CA 1.575 56.945 55.300 0.116 0.000 1.099 124 M CB -0.694 31.953 32.600 0.079 0.000 1.394 124 M HN 0.701 nan 8.290 nan 0.000 0.426 125 M N -0.161 119.488 119.600 0.082 0.000 2.557 125 M HA 0.152 4.632 4.480 0.000 0.000 0.259 125 M C 0.561 176.903 176.300 0.071 0.000 1.086 125 M CA 0.379 55.716 55.300 0.061 0.000 1.096 125 M CB -1.559 31.070 32.600 0.047 0.000 1.424 125 M HN 0.244 nan 8.290 nan 0.000 0.488 126 A N 1.339 124.234 122.820 0.124 0.000 2.362 126 A HA 0.440 4.760 4.320 0.000 0.000 0.276 126 A C 0.654 178.264 177.584 0.044 0.000 1.153 126 A CA -0.302 51.821 52.037 0.144 0.000 0.813 126 A CB 0.050 19.242 19.000 0.320 0.000 1.081 126 A HN 0.446 nan 8.150 nan 0.000 0.507 127 T N -0.245 114.286 114.554 -0.038 0.000 2.940 127 T HA 0.903 5.253 4.350 0.000 0.000 0.288 127 T C -0.016 174.554 174.700 -0.217 0.000 1.045 127 T CA -0.217 61.790 62.100 -0.155 0.000 1.018 127 T CB 1.940 70.750 68.868 -0.097 0.000 1.151 127 T HN 2.121 nan 8.240 nan 0.000 0.529 128 G N 0.429 109.052 108.800 -0.294 0.000 2.377 128 G HA2 0.481 4.441 3.960 0.000 0.000 0.297 128 G HA3 0.481 4.441 3.960 0.000 0.000 0.297 128 G C -2.105 172.613 174.900 -0.304 0.000 1.547 128 G CA -1.074 43.873 45.100 -0.254 0.000 0.833 128 G HN 0.772 nan 8.290 nan 0.000 0.583 129 K N 0.678 120.972 120.400 -0.176 0.000 2.376 129 K HA 0.656 4.976 4.320 0.000 0.000 0.257 129 K C -0.531 176.017 176.600 -0.087 0.000 0.939 129 K CA -0.606 55.589 56.287 -0.154 0.000 0.809 129 K CB 2.290 34.752 32.500 -0.063 0.000 1.121 129 K HN 0.350 nan 8.250 nan 0.000 0.425 130 L N 3.331 124.487 121.223 -0.113 0.000 2.333 130 L HA 0.590 4.930 4.340 0.000 0.000 0.269 130 L C -0.744 176.195 176.870 0.116 0.000 1.010 130 L CA -1.252 53.574 54.840 -0.022 0.000 0.818 130 L CB 1.562 43.551 42.059 -0.116 0.000 1.306 130 L HN 0.455 nan 8.230 nan 0.000 0.430 131 L N 2.210 123.511 121.223 0.129 0.000 2.305 131 L HA 0.551 4.891 4.340 0.000 0.000 0.284 131 L C -1.001 175.976 176.870 0.178 0.000 1.013 131 L CA -0.538 54.410 54.840 0.180 0.000 0.819 131 L CB 1.677 43.825 42.059 0.148 0.000 1.227 131 L HN 0.281 nan 8.230 nan 0.000 0.417 132 V N 4.127 124.151 119.914 0.185 0.000 2.370 132 V HA 0.482 4.602 4.120 0.000 0.000 0.279 132 V C 0.109 176.343 176.094 0.232 0.000 1.029 132 V CA -0.234 62.153 62.300 0.145 0.000 0.870 132 V CB 1.330 33.237 31.823 0.141 0.000 0.984 132 V HN 0.803 nan 8.190 nan 0.000 0.451 133 S N 3.897 119.735 115.700 0.230 0.000 2.566 133 S HA 0.753 5.223 4.470 0.000 0.000 0.298 133 S C -1.644 173.137 174.600 0.302 0.000 1.083 133 S CA -0.482 57.879 58.200 0.267 0.000 0.978 133 S CB 1.467 64.803 63.200 0.226 0.000 1.073 133 S HN 0.644 nan 8.310 nan 0.000 0.491 134 Y N 2.481 122.878 120.300 0.163 0.000 2.329 134 Y HA 0.659 5.209 4.550 0.000 0.000 0.328 134 Y C -0.728 175.260 175.900 0.145 0.000 0.992 134 Y CA -1.054 57.133 58.100 0.145 0.000 1.151 134 Y CB 1.151 39.697 38.460 0.143 0.000 1.150 134 Y HN 0.764 nan 8.280 nan 0.000 0.450 135 A N 9.004 131.643 122.820 -0.301 0.000 2.256 135 A HA 0.683 5.003 4.320 0.000 0.000 0.317 135 A C -2.785 174.435 177.584 -0.608 0.000 1.318 135 A CA -1.902 49.933 52.037 -0.336 0.000 0.894 135 A CB 0.074 19.089 19.000 0.024 0.000 1.165 135 A HN 0.535 nan 8.150 nan 0.000 0.525 136 P HA 0.169 nan 4.420 nan 0.000 0.267 136 P C -2.424 174.766 177.300 -0.183 0.000 1.201 136 P CA -0.619 62.226 63.100 -0.425 0.000 0.775 136 P CB -0.341 31.193 31.700 -0.276 0.000 0.854 137 P HA 0.164 nan 4.420 nan 0.000 0.271 137 P C 0.943 178.238 177.300 -0.008 0.000 1.244 137 P CA 0.490 63.534 63.100 -0.093 0.000 0.793 137 P CB 0.142 31.761 31.700 -0.135 0.000 0.984 138 G N -1.607 107.229 108.800 0.061 0.000 2.316 138 G HA2 0.025 3.985 3.960 0.000 0.000 0.203 138 G HA3 0.025 3.985 3.960 0.000 0.000 0.203 138 G C 0.213 175.145 174.900 0.054 0.000 0.999 138 G CA 0.240 45.362 45.100 0.037 0.000 0.649 138 G HN 0.873 nan 8.290 nan 0.000 0.489 139 A N -0.057 122.813 122.820 0.082 0.000 2.468 139 A HA 0.696 5.016 4.320 0.000 0.000 0.277 139 A C -0.496 177.105 177.584 0.029 0.000 1.203 139 A CA -0.150 51.914 52.037 0.044 0.000 0.932 139 A CB 0.559 19.569 19.000 0.017 0.000 1.438 139 A HN 0.140 nan 8.150 nan 0.000 0.468 140 D N 1.994 122.376 120.400 -0.029 0.000 2.434 140 D HA 0.256 4.896 4.640 0.000 0.000 0.252 140 D C -2.152 174.021 176.300 -0.210 0.000 1.185 140 D CA -0.129 53.816 54.000 -0.091 0.000 0.886 140 D CB 0.279 41.036 40.800 -0.071 0.000 1.148 140 D HN 0.124 nan 8.370 nan 0.000 0.483 141 P HA 0.078 nan 4.420 nan 0.000 0.261 141 P C -2.447 174.645 177.300 -0.347 0.000 1.183 141 P CA -0.930 61.676 63.100 -0.823 0.000 0.761 141 P CB -0.419 30.622 31.700 -1.097 0.000 0.785 142 P HA 0.104 nan 4.420 nan 0.000 0.266 142 P C 0.388 177.721 177.300 0.055 0.000 1.215 142 P CA 0.174 63.252 63.100 -0.037 0.000 0.763 142 P CB 0.467 32.187 31.700 0.033 0.000 0.806 143 K N 1.869 122.299 120.400 0.051 0.000 2.374 143 K HA 0.200 4.520 4.320 0.000 0.000 0.202 143 K C 0.232 176.947 176.600 0.192 0.000 1.040 143 K CA 0.216 56.566 56.287 0.105 0.000 1.085 143 K CB 0.670 33.185 32.500 0.025 0.000 0.873 143 K HN 0.373 nan 8.250 nan 0.000 0.539 144 K N 0.300 120.785 120.400 0.142 0.000 2.498 144 K HA 0.265 4.585 4.320 0.000 0.000 0.254 144 K C 0.562 176.905 176.600 -0.428 0.000 0.933 144 K CA -0.481 55.819 56.287 0.023 0.000 0.806 144 K CB 2.383 34.862 32.500 -0.036 0.000 1.301 144 K HN -0.203 nan 8.250 nan 0.000 0.432 145 R N 1.803 121.809 120.500 -0.824 0.000 2.134 145 R HA -0.251 4.089 4.340 0.000 0.000 0.248 145 R C 1.721 177.675 176.300 -0.576 0.000 1.143 145 R CA 2.347 57.770 56.100 -1.128 0.000 0.957 145 R CB 0.046 30.006 30.300 -0.567 0.000 0.867 145 R HN 0.569 nan 8.270 nan 0.000 0.441 146 K N 0.053 120.261 120.400 -0.320 0.000 2.074 146 K HA -0.226 4.094 4.320 0.000 0.000 0.209 146 K C 1.764 178.246 176.600 -0.198 0.000 1.048 146 K CA 2.244 58.407 56.287 -0.206 0.000 0.926 146 K CB 0.029 32.453 32.500 -0.127 0.000 0.713 146 K HN 0.178 nan 8.250 nan 0.000 0.444 147 E N -0.172 119.911 120.200 -0.194 0.000 2.076 147 E HA -0.041 4.309 4.350 0.000 0.000 0.190 147 E C 1.783 178.285 176.600 -0.163 0.000 0.979 147 E CA 1.126 57.440 56.400 -0.143 0.000 0.807 147 E CB -0.189 29.451 29.700 -0.100 0.000 0.761 147 E HN 0.420 nan 8.360 nan 0.000 0.454 148 A N 1.258 123.931 122.820 -0.246 0.000 1.940 148 A HA -0.235 4.085 4.320 0.000 0.000 0.219 148 A C 2.177 179.617 177.584 -0.240 0.000 1.176 148 A CA 1.786 53.707 52.037 -0.192 0.000 0.631 148 A CB -0.652 18.191 19.000 -0.263 0.000 0.814 148 A HN 0.348 nan 8.150 nan 0.000 0.446 149 M N -0.384 118.987 119.600 -0.382 0.000 2.144 149 M HA -0.166 4.314 4.480 0.000 0.000 0.260 149 M C 1.569 177.709 176.300 -0.266 0.000 1.067 149 M CA 1.809 56.799 55.300 -0.517 0.000 1.095 149 M CB -0.365 32.016 32.600 -0.365 0.000 1.365 149 M HN 0.413 nan 8.290 nan 0.000 0.406 150 L N 0.063 121.212 121.223 -0.123 0.000 2.549 150 L HA 0.032 4.372 4.340 0.000 0.000 0.229 150 L C 1.436 178.323 176.870 0.029 0.000 1.158 150 L CA 0.233 55.057 54.840 -0.026 0.000 0.842 150 L CB -0.817 41.217 42.059 -0.042 0.000 0.952 150 L HN 0.398 nan 8.230 nan 0.000 0.452 151 G N -1.335 107.493 108.800 0.047 0.000 2.971 151 G HA2 0.272 4.232 3.960 0.000 0.000 0.235 151 G HA3 0.272 4.232 3.960 0.000 0.000 0.235 151 G C -0.590 174.432 174.900 0.204 0.000 1.351 151 G CA -0.350 44.792 45.100 0.071 0.000 1.039 151 G HN -0.124 nan 8.290 nan 0.000 0.563 152 T N 1.608 116.257 114.554 0.158 0.000 2.784 152 T HA 0.358 4.708 4.350 0.000 0.000 0.291 152 T C -0.185 174.698 174.700 0.304 0.000 0.942 152 T CA 0.477 62.707 62.100 0.218 0.000 1.161 152 T CB -0.552 68.497 68.868 0.300 0.000 0.885 152 T HN 0.653 nan 8.240 nan 0.000 0.534 153 H N 0.210 119.355 119.070 0.125 0.000 3.016 153 H HA 0.649 5.205 4.556 0.000 0.000 0.362 153 H C -1.812 173.586 175.328 0.117 0.000 1.233 153 H CA -1.107 55.018 56.048 0.128 0.000 1.124 153 H CB 0.802 30.623 29.762 0.099 0.000 1.850 153 H HN 0.270 nan 8.280 nan 0.000 0.549 154 V N 2.808 122.852 119.914 0.216 0.000 2.540 154 V HA 0.295 4.415 4.120 0.000 0.000 0.302 154 V C 0.318 176.554 176.094 0.236 0.000 1.035 154 V CA -0.699 61.693 62.300 0.154 0.000 0.873 154 V CB 1.657 33.567 31.823 0.144 0.000 0.992 154 V HN 0.609 nan 8.190 nan 0.000 0.428 155 I N 4.603 125.299 120.570 0.210 0.000 2.291 155 I HA 0.218 4.388 4.170 0.000 0.000 0.290 155 I C -0.677 175.589 176.117 0.248 0.000 1.050 155 I CA -0.146 61.285 61.300 0.220 0.000 1.245 155 I CB 0.632 38.736 38.000 0.173 0.000 1.405 155 I HN 0.682 nan 8.210 nan 0.000 0.478 156 W N 8.329 129.657 121.300 0.047 0.000 2.358 156 W HA 0.254 4.914 4.660 0.000 0.000 0.307 156 W C -0.361 176.156 176.519 -0.004 0.000 1.203 156 W CA -0.980 56.382 57.345 0.029 0.000 1.279 156 W CB 0.542 30.021 29.460 0.032 0.000 1.264 156 W HN 0.383 nan 8.180 nan 0.000 0.474 157 D N 5.988 126.514 120.400 0.211 0.000 2.317 157 D HA 0.238 4.878 4.640 0.000 0.000 0.234 157 D C -0.135 176.067 176.300 -0.163 0.000 1.112 157 D CA -0.270 53.701 54.000 -0.050 0.000 0.840 157 D CB 0.540 41.352 40.800 0.020 0.000 1.078 157 D HN 0.323 nan 8.370 nan 0.000 0.486 158 I N 3.604 123.873 120.570 -0.501 0.000 2.618 158 I HA 0.432 4.602 4.170 0.000 0.000 0.284 158 I C 1.337 177.325 176.117 -0.216 0.000 1.146 158 I CA 0.571 61.563 61.300 -0.514 0.000 1.425 158 I CB 0.766 38.177 38.000 -0.982 0.000 1.383 158 I HN 0.542 nan 8.210 nan 0.000 0.562 159 G N 4.407 113.172 108.800 -0.058 0.000 2.510 159 G HA2 0.238 4.198 3.960 0.000 0.000 0.277 159 G HA3 0.238 4.198 3.960 0.000 0.000 0.277 159 G C 0.238 175.182 174.900 0.074 0.000 1.223 159 G CA -0.754 44.349 45.100 0.006 0.000 0.887 159 G HN 0.433 nan 8.290 nan 0.000 0.485 160 L N 0.353 121.619 121.223 0.073 0.000 2.079 160 L HA -0.012 4.328 4.340 0.000 0.000 0.210 160 L C 1.002 177.935 176.870 0.105 0.000 1.081 160 L CA 0.897 55.787 54.840 0.083 0.000 0.752 160 L CB -0.349 41.747 42.059 0.061 0.000 0.896 160 L HN 0.255 nan 8.230 nan 0.000 0.433 161 Q N 0.826 120.695 119.800 0.114 0.000 2.402 161 Q HA 0.047 4.387 4.340 0.000 0.000 0.238 161 Q C 1.435 177.560 176.000 0.209 0.000 1.126 161 Q CA 0.398 56.277 55.803 0.127 0.000 0.904 161 Q CB 0.955 29.756 28.738 0.105 0.000 1.357 161 Q HN 0.352 nan 8.270 nan 0.000 0.491 162 S N 0.971 116.798 115.700 0.211 0.000 2.402 162 S HA -0.104 4.366 4.470 0.000 0.000 0.233 162 S C 0.723 175.585 174.600 0.437 0.000 1.030 162 S CA 0.751 59.142 58.200 0.318 0.000 1.003 162 S CB 0.171 63.524 63.200 0.254 0.000 0.813 162 S HN 0.393 nan 8.310 nan 0.000 0.477 163 S N -0.368 115.472 115.700 0.233 0.000 2.568 163 S HA 0.685 5.155 4.470 0.000 0.000 0.302 163 S C -0.756 173.703 174.600 -0.236 0.000 1.082 163 S CA -0.849 57.380 58.200 0.048 0.000 1.009 163 S CB 1.649 64.849 63.200 0.001 0.000 1.069 163 S HN 0.503 nan 8.310 nan 0.000 0.500 164 C N 2.085 120.981 119.300 -0.674 0.000 2.498 164 C HA 0.769 5.229 4.460 0.000 0.000 0.316 164 C C -0.337 174.469 174.990 -0.306 0.000 1.209 164 C CA -0.143 58.477 59.018 -0.664 0.000 1.518 164 C CB 0.816 27.740 27.740 -1.360 0.000 2.147 164 C HN 0.918 nan 8.230 nan 0.000 0.483 165 T N 6.339 120.808 114.554 -0.141 0.000 2.770 165 T HA 0.393 4.743 4.350 0.000 0.000 0.283 165 T C -0.408 174.320 174.700 0.046 0.000 0.988 165 T CA -0.116 61.964 62.100 -0.033 0.000 0.957 165 T CB 1.071 69.914 68.868 -0.041 0.000 0.930 165 T HN 0.775 nan 8.240 nan 0.000 0.443 166 M N 4.477 124.162 119.600 0.142 0.000 2.180 166 M HA 0.489 4.969 4.480 0.000 0.000 0.350 166 M C -1.197 175.210 176.300 0.179 0.000 1.125 166 M CA -0.722 54.687 55.300 0.181 0.000 1.031 166 M CB 0.733 33.492 32.600 0.266 0.000 1.623 166 M HN 0.287 nan 8.290 nan 0.000 0.451 167 V N 6.000 125.993 119.914 0.130 0.000 2.406 167 V HA 0.213 4.333 4.120 0.000 0.000 0.272 167 V C -0.118 176.050 176.094 0.123 0.000 1.043 167 V CA -0.715 61.651 62.300 0.110 0.000 0.915 167 V CB 1.140 33.009 31.823 0.076 0.000 0.988 167 V HN 0.640 nan 8.190 nan 0.000 0.466 168 V N 8.971 128.943 119.914 0.096 0.000 2.387 168 V HA 0.213 4.333 4.120 0.000 0.000 0.260 168 V C -1.955 174.148 176.094 0.016 0.000 1.054 168 V CA -1.407 60.845 62.300 -0.081 0.000 0.967 168 V CB 0.802 32.512 31.823 -0.187 0.000 1.036 168 V HN 0.754 nan 8.190 nan 0.000 0.481 169 P HA 0.000 nan 4.420 nan 0.000 0.275 169 P C -0.070 177.372 177.300 0.235 0.000 1.227 169 P CA -0.566 62.638 63.100 0.173 0.000 0.781 169 P CB 0.611 32.413 31.700 0.170 0.000 0.906 170 W N 5.919 127.259 121.300 0.066 0.000 2.774 170 W HA 0.166 4.826 4.660 0.000 0.000 0.353 170 W C -1.374 175.164 176.519 0.030 0.000 1.373 170 W CA 0.110 57.477 57.345 0.036 0.000 1.432 170 W CB -0.195 29.250 29.460 -0.026 0.000 1.545 170 W HN 0.264 nan 8.180 nan 0.000 0.531 171 I N 6.564 126.916 120.570 -0.364 0.000 2.495 171 I HA 0.105 4.275 4.170 0.000 0.000 0.277 171 I C -0.083 175.641 176.117 -0.654 0.000 1.045 171 I CA -0.138 60.924 61.300 -0.396 0.000 1.135 171 I CB 1.365 39.321 38.000 -0.074 0.000 1.241 171 I HN 0.152 nan 8.210 nan 0.000 0.469 172 S N 3.497 118.637 115.700 -0.933 0.000 2.564 172 S HA 0.376 4.846 4.470 0.000 0.000 0.274 172 S C 0.628 174.935 174.600 -0.488 0.000 1.124 172 S CA -0.739 56.960 58.200 -0.834 0.000 0.869 172 S CB 1.365 63.736 63.200 -1.382 0.000 1.105 172 S HN 0.660 nan 8.310 nan 0.000 0.472 173 N N 1.549 120.027 118.700 -0.370 0.000 2.207 173 N HA -0.021 4.719 4.740 0.000 0.000 0.182 173 N C 0.796 176.202 175.510 -0.173 0.000 1.020 173 N CA 1.385 54.286 53.050 -0.249 0.000 0.858 173 N CB -1.512 36.816 38.487 -0.266 0.000 0.991 173 N HN 0.699 nan 8.380 nan 0.000 0.427 174 T N -2.030 112.408 114.554 -0.193 0.000 2.882 174 T HA 0.242 4.592 4.350 0.000 0.000 0.287 174 T C 1.443 176.168 174.700 0.041 0.000 1.014 174 T CA 0.087 62.153 62.100 -0.057 0.000 1.049 174 T CB 1.270 70.118 68.868 -0.034 0.000 1.001 174 T HN 0.378 nan 8.240 nan 0.000 0.525 175 T N -1.662 112.951 114.554 0.098 0.000 2.951 175 T HA 0.046 4.396 4.350 0.000 0.000 0.268 175 T C -0.066 174.670 174.700 0.060 0.000 1.073 175 T CA 0.523 62.705 62.100 0.135 0.000 1.134 175 T CB -0.598 68.341 68.868 0.119 0.000 0.884 175 T HN 0.681 nan 8.240 nan 0.000 0.479 176 Y N 0.465 120.746 120.300 -0.033 0.000 2.470 176 Y HA 0.580 5.130 4.550 0.000 0.000 0.341 176 Y C 0.239 176.026 175.900 -0.188 0.000 1.021 176 Y CA -1.419 56.583 58.100 -0.164 0.000 1.025 176 Y CB 1.780 40.091 38.460 -0.248 0.000 1.266 176 Y HN -0.098 nan 8.280 nan 0.000 0.448 177 R N 1.782 122.167 120.500 -0.192 0.000 2.543 177 R HA 0.392 4.732 4.340 0.000 0.000 0.268 177 R C -0.594 175.725 176.300 0.032 0.000 1.067 177 R CA -0.846 55.119 56.100 -0.225 0.000 1.142 177 R CB 0.910 30.879 30.300 -0.552 0.000 1.110 177 R HN 0.654 nan 8.270 nan 0.000 0.549 178 Q N 0.074 120.007 119.800 0.221 0.000 2.260 178 Q HA 0.108 4.448 4.340 0.000 0.000 0.238 178 Q C 0.403 176.680 176.000 0.461 0.000 0.948 178 Q CA -0.107 55.916 55.803 0.366 0.000 0.895 178 Q CB 1.258 30.170 28.738 0.290 0.000 1.218 178 Q HN 0.648 nan 8.270 nan 0.000 0.470 179 T N -1.613 113.177 114.554 0.393 0.000 3.393 179 T HA 0.355 4.705 4.350 0.000 0.000 0.248 179 T C 0.445 175.263 174.700 0.196 0.000 0.992 179 T CA -0.209 62.081 62.100 0.317 0.000 0.929 179 T CB -1.063 67.948 68.868 0.238 0.000 1.065 179 T HN 0.476 nan 8.240 nan 0.000 0.597 180 I N -3.851 116.843 120.570 0.207 0.000 3.042 180 I HA 0.609 4.779 4.170 0.000 0.000 0.310 180 I C -1.335 174.880 176.117 0.164 0.000 1.117 180 I CA -1.462 59.930 61.300 0.153 0.000 1.003 180 I CB 1.754 39.827 38.000 0.122 0.000 1.228 180 I HN -0.275 nan 8.210 nan 0.000 0.443 181 D N 2.917 123.397 120.400 0.134 0.000 2.382 181 D HA 0.220 4.860 4.640 0.000 0.000 0.259 181 D C -1.051 175.326 176.300 0.128 0.000 1.224 181 D CA 1.027 55.105 54.000 0.131 0.000 0.894 181 D CB 0.942 41.807 40.800 0.109 0.000 1.127 181 D HN 0.627 nan 8.370 nan 0.000 0.487 182 D N 0.184 120.669 120.400 0.141 0.000 2.763 182 D HA 0.108 4.748 4.640 0.000 0.000 0.235 182 D C 0.514 176.899 176.300 0.141 0.000 1.334 182 D CA -0.553 53.534 54.000 0.144 0.000 0.950 182 D CB 1.252 42.153 40.800 0.170 0.000 1.433 182 D HN -0.050 nan 8.370 nan 0.000 0.580 183 S N 2.427 118.206 115.700 0.132 0.000 2.402 183 S HA -0.159 4.311 4.470 0.000 0.000 0.233 183 S C 1.543 176.215 174.600 0.120 0.000 1.030 183 S CA 0.670 58.939 58.200 0.115 0.000 1.003 183 S CB -0.349 62.919 63.200 0.114 0.000 0.813 183 S HN 0.636 nan 8.310 nan 0.000 0.477 184 F N 2.904 122.872 119.950 0.030 0.000 2.216 184 F HA -0.080 4.447 4.527 0.000 0.000 0.300 184 F C 1.901 177.703 175.800 0.002 0.000 1.085 184 F CA 1.487 59.495 58.000 0.014 0.000 1.326 184 F CB -0.238 38.771 39.000 0.015 0.000 1.027 184 F HN 0.229 nan 8.300 nan 0.000 0.497 185 T N -1.275 113.286 114.554 0.012 0.000 3.308 185 T HA 0.191 4.541 4.350 0.000 0.000 0.270 185 T C -0.065 174.627 174.700 -0.012 0.000 0.992 185 T CA -0.679 61.376 62.100 -0.074 0.000 0.931 185 T CB -0.873 68.022 68.868 0.045 0.000 1.142 185 T HN 0.441 nan 8.240 nan 0.000 0.525 186 E N 0.290 120.473 120.200 -0.028 0.000 2.384 186 E HA 0.406 4.756 4.350 0.000 0.000 0.266 186 E C 1.067 177.654 176.600 -0.021 0.000 1.012 186 E CA -0.529 55.874 56.400 0.004 0.000 0.901 186 E CB 0.816 30.503 29.700 -0.021 0.000 0.967 186 E HN 0.247 nan 8.360 nan 0.000 0.435 187 G N 2.547 111.386 108.800 0.065 0.000 2.539 187 G HA2 0.391 4.351 3.960 0.000 0.000 0.215 187 G HA3 0.391 4.351 3.960 0.000 0.000 0.215 187 G C 0.758 175.703 174.900 0.075 0.000 1.141 187 G CA 0.330 45.507 45.100 0.128 0.000 0.806 187 G HN 1.038 nan 8.290 nan 0.000 0.533 188 G N -1.245 107.450 108.800 -0.175 0.000 2.352 188 G HA2 0.099 4.059 3.960 0.000 0.000 0.324 188 G HA3 0.099 4.059 3.960 0.000 0.000 0.324 188 G C -1.373 173.206 174.900 -0.535 0.000 1.249 188 G CA -0.737 44.096 45.100 -0.446 0.000 1.053 188 G HN 0.405 nan 8.290 nan 0.000 0.492 189 Y N -0.686 119.725 120.300 0.186 0.000 2.338 189 Y HA 0.716 5.266 4.550 0.000 0.000 0.333 189 Y C 0.350 176.386 175.900 0.227 0.000 0.968 189 Y CA -0.825 57.377 58.100 0.171 0.000 1.123 189 Y CB 1.692 40.203 38.460 0.086 0.000 1.165 189 Y HN 0.538 nan 8.280 nan 0.000 0.452 190 I N 3.533 124.283 120.570 0.300 0.000 2.353 190 I HA 0.554 4.724 4.170 0.000 0.000 0.293 190 I C -0.174 176.019 176.117 0.127 0.000 0.992 190 I CA 0.156 61.559 61.300 0.172 0.000 1.268 190 I CB 1.276 39.220 38.000 -0.093 0.000 1.387 190 I HN 0.686 nan 8.210 nan 0.000 0.478 191 S N 4.980 120.747 115.700 0.111 0.000 2.541 191 S HA 0.832 5.302 4.470 0.000 0.000 0.271 191 S C -1.064 173.495 174.600 -0.068 0.000 1.133 191 S CA -0.831 57.368 58.200 -0.002 0.000 0.876 191 S CB 1.632 64.881 63.200 0.082 0.000 1.105 191 S HN 0.217 nan 8.310 nan 0.000 0.470 192 V N 2.385 122.088 119.914 -0.352 0.000 2.628 192 V HA 0.736 4.857 4.120 0.000 0.000 0.306 192 V C -1.215 174.498 176.094 -0.634 0.000 1.045 192 V CA -0.508 61.575 62.300 -0.362 0.000 0.905 192 V CB 1.233 32.757 31.823 -0.498 0.000 0.997 192 V HN 0.898 nan 8.190 nan 0.000 0.436 193 F N 1.381 121.223 119.950 -0.180 0.000 2.620 193 F HA 0.588 5.115 4.527 0.000 0.000 0.320 193 F C -0.661 175.045 175.800 -0.157 0.000 1.069 193 F CA -0.940 56.978 58.000 -0.137 0.000 0.953 193 F CB 1.663 40.641 39.000 -0.036 0.000 1.322 193 F HN 0.316 nan 8.300 nan 0.000 0.479 194 Y N 1.412 121.823 120.300 0.184 0.000 2.436 194 Y HA 0.176 4.726 4.550 0.000 0.000 0.343 194 Y C 1.233 177.275 175.900 0.237 0.000 1.008 194 Y CA -0.040 58.148 58.100 0.146 0.000 1.241 194 Y CB 1.081 39.617 38.460 0.127 0.000 1.153 194 Y HN 0.568 nan 8.280 nan 0.000 0.521 195 Q N 2.032 121.983 119.800 0.251 0.000 2.049 195 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 195 Q C 1.394 177.391 176.000 -0.005 0.000 0.971 195 Q CA 2.269 58.151 55.803 0.133 0.000 0.833 195 Q CB 0.123 28.900 28.738 0.065 0.000 0.896 195 Q HN 0.859 nan 8.270 nan 0.000 0.434 196 T N -2.224 112.346 114.554 0.027 0.000 2.818 196 T HA 0.432 4.782 4.350 0.000 0.000 0.177 196 T C 0.077 174.833 174.700 0.094 0.000 0.760 196 T CA -0.061 61.998 62.100 -0.067 0.000 1.490 196 T CB 0.110 68.942 68.868 -0.061 0.000 2.555 196 T HN 0.401 nan 8.240 nan 0.000 0.410 197 R N -0.687 119.849 120.500 0.061 0.000 2.728 197 R HA 0.538 4.878 4.340 0.000 0.000 0.274 197 R C -1.649 174.666 176.300 0.025 0.000 1.032 197 R CA -1.043 55.069 56.100 0.020 0.000 0.866 197 R CB 0.560 30.817 30.300 -0.072 0.000 1.263 197 R HN 0.288 nan 8.270 nan 0.000 0.475 198 I N 2.273 122.865 120.570 0.036 0.000 2.471 198 I HA 0.202 4.372 4.170 0.000 0.000 0.286 198 I C -0.055 176.066 176.117 0.007 0.000 1.079 198 I CA -0.471 60.857 61.300 0.047 0.000 1.398 198 I CB 1.158 39.245 38.000 0.144 0.000 1.403 198 I HN 0.369 nan 8.210 nan 0.000 0.530 199 V N 7.420 127.332 119.914 -0.004 0.000 2.409 199 V HA 0.454 4.574 4.120 0.000 0.000 0.291 199 V C 0.146 176.249 176.094 0.015 0.000 1.020 199 V CA -0.720 61.578 62.300 -0.004 0.000 0.848 199 V CB 1.962 33.773 31.823 -0.019 0.000 0.990 199 V HN 0.571 nan 8.190 nan 0.000 0.430 200 V N 3.573 123.500 119.914 0.021 0.000 2.994 200 V HA 0.825 4.945 4.120 0.000 0.000 0.318 200 V C -2.313 173.791 176.094 0.016 0.000 1.085 200 V CA -1.896 60.422 62.300 0.030 0.000 0.998 200 V CB 1.477 33.324 31.823 0.039 0.000 1.063 200 V HN 0.696 nan 8.190 nan 0.000 0.447 201 P HA 0.521 nan 4.420 nan 0.000 0.297 201 P C -0.350 176.957 177.300 0.011 0.000 1.307 201 P CA -0.870 62.237 63.100 0.012 0.000 0.773 201 P CB 0.528 32.236 31.700 0.012 0.000 1.265 202 L N -0.806 120.421 121.223 0.008 0.000 2.474 202 L HA 0.058 4.398 4.340 0.000 0.000 0.259 202 L C 0.988 177.864 176.870 0.009 0.000 1.232 202 L CA -0.013 54.831 54.840 0.007 0.000 0.821 202 L CB -0.542 41.520 42.059 0.005 0.000 1.108 202 L HN 0.489 nan 8.230 nan 0.000 0.495 203 S N -1.481 114.224 115.700 0.008 0.000 3.358 203 S HA -0.179 4.291 4.470 0.000 0.000 0.309 203 S C 0.174 174.781 174.600 0.012 0.000 1.247 203 S CA 1.299 59.505 58.200 0.009 0.000 0.961 203 S CB -1.636 61.569 63.200 0.009 0.000 1.074 203 S HN 0.841 nan 8.310 nan 0.000 0.625 204 T N 2.668 117.231 114.554 0.014 0.000 2.841 204 T HA 0.545 4.895 4.350 0.000 0.000 0.283 204 T C -2.737 171.973 174.700 0.018 0.000 1.000 204 T CA -1.443 60.668 62.100 0.019 0.000 0.977 204 T CB 1.670 70.554 68.868 0.027 0.000 0.979 204 T HN -0.128 nan 8.240 nan 0.000 0.446 205 P HA 0.189 nan 4.420 nan 0.000 0.262 205 P C 0.375 177.686 177.300 0.019 0.000 1.199 205 P CA -0.126 62.981 63.100 0.012 0.000 0.763 205 P CB 0.612 32.314 31.700 0.004 0.000 0.790 206 R N 1.424 121.933 120.500 0.016 0.000 2.307 206 R HA 0.057 4.397 4.340 0.000 0.000 0.199 206 R C 0.368 176.684 176.300 0.026 0.000 1.000 206 R CA 0.588 56.700 56.100 0.021 0.000 1.023 206 R CB 0.213 30.519 30.300 0.010 0.000 0.908 206 R HN 0.607 nan 8.270 nan 0.000 0.473 207 E N 1.215 121.426 120.200 0.019 0.000 2.248 207 E HA 0.343 4.693 4.350 0.000 0.000 0.267 207 E C -0.377 176.220 176.600 -0.004 0.000 0.877 207 E CA -0.558 55.854 56.400 0.019 0.000 0.759 207 E CB 2.103 31.811 29.700 0.013 0.000 1.182 207 E HN -0.059 nan 8.360 nan 0.000 0.418 208 M N 0.061 119.653 119.600 -0.014 0.000 2.683 208 M HA 0.575 5.055 4.480 0.000 0.000 0.274 208 M C -1.618 174.632 176.300 -0.083 0.000 1.272 208 M CA -0.899 54.346 55.300 -0.093 0.000 0.833 208 M CB 1.925 34.389 32.600 -0.228 0.000 1.708 208 M HN 0.190 nan 8.290 nan 0.000 0.463 209 D N 2.147 122.478 120.400 -0.116 0.000 2.198 209 D HA 0.765 5.405 4.640 0.000 0.000 0.247 209 D C -0.508 175.773 176.300 -0.032 0.000 1.010 209 D CA -0.222 53.752 54.000 -0.043 0.000 0.880 209 D CB 2.606 43.406 40.800 0.000 0.000 1.209 209 D HN 0.727 nan 8.370 nan 0.000 0.451 210 I N -1.647 118.971 120.570 0.080 0.000 2.603 210 I HA 0.526 4.696 4.170 0.000 0.000 0.300 210 I C -0.825 175.439 176.117 0.246 0.000 1.017 210 I CA -0.953 60.476 61.300 0.216 0.000 1.098 210 I CB 1.629 39.832 38.000 0.339 0.000 1.279 210 I HN 0.014 nan 8.210 nan 0.000 0.437 211 L N 4.175 125.578 121.223 0.301 0.000 2.334 211 L HA 0.805 5.145 4.340 0.000 0.000 0.273 211 L C 0.333 177.361 176.870 0.264 0.000 1.013 211 L CA -0.675 54.298 54.840 0.222 0.000 0.816 211 L CB 1.819 43.958 42.059 0.134 0.000 1.278 211 L HN 0.882 nan 8.230 nan 0.000 0.431 212 G N 1.260 110.142 108.800 0.137 0.000 2.452 212 G HA2 0.732 4.692 3.960 0.000 0.000 0.324 212 G HA3 0.732 4.692 3.960 0.000 0.000 0.324 212 G C -1.507 173.109 174.900 -0.474 0.000 1.214 212 G CA -0.258 44.875 45.100 0.055 0.000 0.947 212 G HN 0.265 nan 8.290 nan 0.000 0.478 213 F N 0.462 120.299 119.950 -0.189 0.000 2.551 213 F HA 0.636 5.163 4.527 0.000 0.000 0.316 213 F C -0.011 175.603 175.800 -0.310 0.000 1.089 213 F CA -0.981 56.894 58.000 -0.207 0.000 0.915 213 F CB 2.697 41.589 39.000 -0.180 0.000 1.186 213 F HN 0.387 nan 8.300 nan 0.000 0.456 214 V N 2.577 122.372 119.914 -0.198 0.000 2.680 214 V HA 0.882 5.002 4.120 0.000 0.000 0.309 214 V C -0.999 174.882 176.094 -0.355 0.000 1.052 214 V CA -0.219 61.794 62.300 -0.478 0.000 0.908 214 V CB 1.988 33.413 31.823 -0.663 0.000 1.001 214 V HN 0.909 nan 8.190 nan 0.000 0.431 215 S N 4.706 120.156 115.700 -0.418 0.000 2.596 215 S HA 0.900 5.370 4.470 0.000 0.000 0.270 215 S C -0.535 173.816 174.600 -0.415 0.000 1.155 215 S CA -0.289 57.698 58.200 -0.354 0.000 0.827 215 S CB 1.570 64.624 63.200 -0.244 0.000 1.130 215 S HN 1.708 nan 8.310 nan 0.000 0.467 216 A N 0.436 122.985 122.820 -0.451 0.000 2.316 216 A HA 0.642 4.962 4.320 0.000 0.000 0.284 216 A C 0.321 177.762 177.584 -0.239 0.000 1.115 216 A CA -0.586 51.138 52.037 -0.521 0.000 0.812 216 A CB -0.294 18.193 19.000 -0.855 0.000 1.064 216 A HN 1.002 nan 8.150 nan 0.000 0.489 217 C N 0.958 120.196 119.300 -0.103 0.000 2.500 217 C HA 0.158 4.618 4.460 0.000 0.000 0.367 217 C C 2.217 177.219 174.990 0.020 0.000 1.283 217 C CA 0.072 59.079 59.018 -0.019 0.000 2.456 217 C CB 0.141 27.901 27.740 0.034 0.000 2.457 217 C HN 1.058 nan 8.230 nan 0.000 0.632 218 N N 0.885 119.587 118.700 0.004 0.000 2.588 218 N HA -0.171 4.569 4.740 0.000 0.000 0.190 218 N C 0.440 175.957 175.510 0.012 0.000 1.094 218 N CA 1.147 54.201 53.050 0.006 0.000 0.921 218 N CB -0.248 38.233 38.487 -0.009 0.000 0.959 218 N HN 0.838 nan 8.380 nan 0.000 0.448 219 D N -0.618 119.795 120.400 0.022 0.000 2.368 219 D HA -0.031 4.609 4.640 0.000 0.000 0.218 219 D C -0.410 175.846 176.300 -0.074 0.000 1.112 219 D CA -0.617 53.362 54.000 -0.036 0.000 0.834 219 D CB -0.573 40.198 40.800 -0.048 0.000 0.953 219 D HN 0.206 nan 8.370 nan 0.000 0.505 220 F N 2.480 122.347 119.950 -0.138 0.000 2.404 220 F HA 0.414 4.941 4.527 0.000 0.000 0.345 220 F C 0.161 175.881 175.800 -0.134 0.000 1.110 220 F CA -0.452 57.462 58.000 -0.144 0.000 1.130 220 F CB 1.172 40.124 39.000 -0.080 0.000 1.129 220 F HN -0.042 nan 8.300 nan 0.000 0.500 221 S N 5.020 120.475 115.700 -0.408 0.000 2.618 221 S HA 0.875 5.345 4.470 0.000 0.000 0.277 221 S C -1.057 173.438 174.600 -0.174 0.000 1.138 221 S CA -0.552 57.538 58.200 -0.184 0.000 0.844 221 S CB 1.511 64.633 63.200 -0.130 0.000 1.127 221 S HN 0.973 nan 8.310 nan 0.000 0.474 222 V N -0.983 118.896 119.914 -0.060 0.000 2.962 222 V HA 0.985 5.105 4.120 0.000 0.000 0.313 222 V C -0.712 175.294 176.094 -0.146 0.000 1.099 222 V CA -1.102 61.167 62.300 -0.053 0.000 0.971 222 V CB 1.417 33.060 31.823 -0.300 0.000 1.028 222 V HN 1.426 nan 8.190 nan 0.000 0.430 223 R N 2.759 123.236 120.500 -0.039 0.000 2.795 223 R HA 0.798 5.138 4.340 0.000 0.000 0.268 223 R C -0.763 175.613 176.300 0.126 0.000 1.041 223 R CA -1.044 55.056 56.100 -0.000 0.000 0.927 223 R CB 1.534 31.710 30.300 -0.208 0.000 1.235 223 R HN 1.117 nan 8.270 nan 0.000 0.463 224 L N 1.435 122.709 121.223 0.086 0.000 3.423 224 L HA -0.165 4.175 4.340 0.000 0.000 0.671 224 L C -0.833 176.034 176.870 -0.004 0.000 1.083 224 L CA -0.196 54.634 54.840 -0.015 0.000 1.201 224 L CB -0.297 41.632 42.059 -0.217 0.000 1.578 224 L HN 0.694 nan 8.230 nan 0.000 0.839 225 L N 5.336 126.525 121.223 -0.057 0.000 2.578 225 L HA 0.254 4.594 4.340 0.000 0.000 0.279 225 L C 0.686 177.412 176.870 -0.240 0.000 1.227 225 L CA 1.142 55.763 54.840 -0.366 0.000 0.900 225 L CB 0.434 42.319 42.059 -0.291 0.000 1.144 225 L HN 0.590 nan 8.230 nan 0.000 0.496 226 R N 2.289 122.636 120.500 -0.255 0.000 2.764 226 R HA 0.523 4.863 4.340 0.000 0.000 0.270 226 R C -1.338 174.904 176.300 -0.097 0.000 1.014 226 R CA -1.013 55.001 56.100 -0.144 0.000 0.904 226 R CB 0.788 31.013 30.300 -0.126 0.000 1.236 226 R HN 0.445 nan 8.270 nan 0.000 0.466 227 D N 1.150 121.499 120.400 -0.084 0.000 2.350 227 D HA 0.084 4.724 4.640 0.000 0.000 0.249 227 D C -0.466 175.706 176.300 -0.213 0.000 1.119 227 D CA 0.405 54.351 54.000 -0.089 0.000 0.886 227 D CB 1.863 42.631 40.800 -0.054 0.000 1.195 227 D HN 0.392 nan 8.370 nan 0.000 0.437 228 T N -0.045 114.276 114.554 -0.389 0.000 2.910 228 T HA 0.135 4.485 4.350 0.000 0.000 0.293 228 T C 1.445 176.005 174.700 -0.233 0.000 1.015 228 T CA -0.393 61.406 62.100 -0.502 0.000 1.094 228 T CB 0.627 68.929 68.868 -0.943 0.000 0.968 228 T HN 0.425 nan 8.240 nan 0.000 0.521 229 T N 0.584 115.052 114.554 -0.144 0.000 3.129 229 T HA 0.104 4.454 4.350 0.000 0.000 0.251 229 T C 1.138 175.919 174.700 0.135 0.000 1.117 229 T CA 0.499 62.610 62.100 0.018 0.000 1.034 229 T CB -0.403 68.508 68.868 0.071 0.000 0.968 229 T HN 0.820 nan 8.240 nan 0.000 0.526 230 H N -0.181 118.805 119.070 -0.141 0.000 2.536 230 H HA 0.513 5.070 4.556 0.000 0.000 0.276 230 H C -0.469 174.842 175.328 -0.028 0.000 1.019 230 H CA -0.458 55.541 56.048 -0.083 0.000 1.159 230 H CB 0.229 29.884 29.762 -0.179 0.000 1.373 230 H HN 0.280 nan 8.280 nan 0.000 0.584 231 I N 1.084 121.697 120.570 0.072 0.000 2.842 231 I HA 0.145 4.315 4.170 0.000 0.000 0.297 231 I C -1.432 174.704 176.117 0.031 0.000 1.380 231 I CA -0.555 60.777 61.300 0.053 0.000 1.018 231 I CB 2.095 40.131 38.000 0.060 0.000 1.311 231 I HN 0.252 nan 8.210 nan 0.000 0.439 232 E N 4.395 124.612 120.200 0.029 0.000 2.449 232 E HA 0.468 4.818 4.350 0.000 0.000 0.278 232 E C -1.650 174.961 176.600 0.018 0.000 1.059 232 E CA -0.942 55.470 56.400 0.019 0.000 0.854 232 E CB 1.428 31.137 29.700 0.016 0.000 1.465 232 E HN 0.449 nan 8.360 nan 0.000 0.462 233 Q N 1.075 120.883 119.800 0.014 0.000 3.429 233 Q HA 0.177 4.517 4.340 0.000 0.000 0.237 233 Q C -1.217 174.789 176.000 0.010 0.000 0.932 233 Q CA -0.694 55.117 55.803 0.013 0.000 0.731 233 Q CB 0.745 29.491 28.738 0.014 0.000 1.383 233 Q HN 0.268 nan 8.270 nan 0.000 0.446 234 K N 1.829 122.234 120.400 0.009 0.000 2.395 234 K HA 0.380 4.700 4.320 0.000 0.000 0.283 234 K C 0.222 176.826 176.600 0.006 0.000 1.068 234 K CA 0.903 57.194 56.287 0.007 0.000 1.039 234 K CB 0.449 32.952 32.500 0.006 0.000 0.924 234 K HN 0.758 nan 8.250 nan 0.000 0.468 235 A N 0.000 122.824 122.820 0.006 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.041 52.037 0.006 0.000 0.836 235 A CB 0.000 19.003 19.000 0.005 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486