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 1ymy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYALTQGRIF TGHEFLDDHA VVIADGLIKS VCPVAELPPE IEQRSLNGAI DATA SEQUENCE LSPGFIDVQL NGCGGVQFND TAEAVSVETL EIMQKANEKS GCTNYLPTLI DATA SEQUENCE TTSDELMKQG VRVMREYLAK HPNQALGLHL EGPWLNLVXX XXXXPNFVRK DATA SEQUENCE PDAALVDFLC ENADVITKVT LAPEMVPAEV ISKLANAGIV VSAGHSNATL DATA SEQUENCE KEAKAGFRAG ITFATHLYNA MPYITGREPG LAGAILDEAD IYCGIIADGL DATA SEQUENCE HVDYANIRNA KRLKGDKLCL VTDATAPAGA NIEQFIFAGK TIYYRNGLCV DATA SEQUENCE DENGTLSGSS LTMIEGVRNL VEHCGIALDE VLRMATLYPA RAIGVEKRLG DATA SEQUENCE TLAAGKVANL TAFTPDFKIT KTIVNGNEVV TQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.414 176.300 0.190 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 Y N 1.650 121.947 120.300 -0.005 0.000 2.725 2 Y HA 0.971 5.521 4.550 0.000 0.000 0.333 2 Y C -1.740 174.158 175.900 -0.004 0.000 1.242 2 Y CA -0.712 57.386 58.100 -0.004 0.000 1.059 2 Y CB 1.083 39.541 38.460 -0.004 0.000 1.306 2 Y HN 0.817 nan 8.280 nan 0.000 0.454 3 A N 1.660 124.517 122.820 0.061 0.000 2.435 3 A HA 0.780 5.100 4.320 0.000 0.000 0.304 3 A C -1.906 175.730 177.584 0.087 0.000 1.064 3 A CA -0.960 51.057 52.037 -0.034 0.000 0.727 3 A CB 1.412 20.404 19.000 -0.014 0.000 1.284 3 A HN 0.771 nan 8.150 nan 0.000 0.415 4 L N 2.128 123.372 121.223 0.034 0.000 2.282 4 L HA 0.662 5.002 4.340 0.000 0.000 0.288 4 L C 0.567 177.462 176.870 0.042 0.000 1.033 4 L CA -0.131 54.751 54.840 0.071 0.000 0.807 4 L CB 1.756 43.848 42.059 0.056 0.000 1.209 4 L HN 0.974 nan 8.230 nan 0.000 0.423 5 T N -0.900 113.680 114.554 0.044 0.000 2.812 5 T HA 0.465 4.815 4.350 0.000 0.000 0.294 5 T C -0.603 174.113 174.700 0.026 0.000 1.159 5 T CA -0.824 61.296 62.100 0.034 0.000 1.008 5 T CB 1.646 70.532 68.868 0.030 0.000 1.289 5 T HN 0.540 nan 8.240 nan 0.000 0.514 6 Q N -0.508 119.307 119.800 0.024 0.000 2.454 6 Q HA 0.057 4.397 4.340 0.000 0.000 0.307 6 Q C -0.048 175.956 176.000 0.005 0.000 1.430 6 Q CA 0.787 56.598 55.803 0.014 0.000 0.786 6 Q CB -1.855 26.888 28.738 0.009 0.000 1.115 6 Q HN 1.479 nan 8.270 nan 0.000 0.389 7 G N 0.010 108.817 108.800 0.011 0.000 2.404 7 G HA2 0.355 4.315 3.960 0.000 0.000 0.298 7 G HA3 0.355 4.315 3.960 0.000 0.000 0.298 7 G C -1.219 173.693 174.900 0.021 0.000 1.577 7 G CA -1.251 43.846 45.100 -0.005 0.000 0.847 7 G HN 0.105 nan 8.290 nan 0.000 0.598 8 R N 0.179 120.692 120.500 0.022 0.000 2.489 8 R HA 0.361 4.701 4.340 0.000 0.000 0.287 8 R C 0.504 176.892 176.300 0.147 0.000 1.053 8 R CA 0.101 56.267 56.100 0.110 0.000 1.036 8 R CB 0.695 31.063 30.300 0.113 0.000 0.966 8 R HN 0.613 nan 8.270 nan 0.000 0.432 9 I N 0.734 121.395 120.570 0.152 0.000 2.406 9 I HA 0.383 4.553 4.170 0.000 0.000 0.290 9 I C -1.048 175.092 176.117 0.039 0.000 0.999 9 I CA -0.834 60.512 61.300 0.077 0.000 1.124 9 I CB 1.315 39.322 38.000 0.011 0.000 1.289 9 I HN 0.476 nan 8.210 nan 0.000 0.441 10 F N 6.487 126.301 119.950 -0.227 0.000 2.405 10 F HA 0.344 4.871 4.527 0.000 0.000 0.355 10 F C 1.370 176.990 175.800 -0.300 0.000 1.121 10 F CA -0.190 57.497 58.000 -0.523 0.000 1.112 10 F CB 1.699 40.261 39.000 -0.730 0.000 1.126 10 F HN 0.757 nan 8.300 nan 0.000 0.481 11 T N 1.107 115.151 114.554 -0.849 0.000 3.054 11 T HA 0.304 4.654 4.350 0.000 0.000 0.259 11 T C 1.391 175.545 174.700 -0.910 0.000 1.092 11 T CA 0.691 62.403 62.100 -0.648 0.000 1.121 11 T CB 0.234 68.872 68.868 -0.384 0.000 0.912 11 T HN 1.134 nan 8.240 nan 0.000 0.489 12 G N 0.062 107.819 108.800 -1.738 0.000 2.421 12 G HA2 -0.143 3.817 3.960 0.000 0.000 0.188 12 G HA3 -0.143 3.817 3.960 0.000 0.000 0.188 12 G C 0.613 174.884 174.900 -1.048 0.000 1.001 12 G CA 0.247 44.545 45.100 -1.337 0.000 0.693 12 G HN 0.612 nan 8.290 nan 0.000 0.479 13 H N 0.349 119.068 119.070 -0.586 0.000 2.800 13 H HA 0.377 4.933 4.556 0.000 0.000 0.257 13 H C 0.898 176.149 175.328 -0.128 0.000 0.967 13 H CA 0.677 56.592 56.048 -0.223 0.000 1.192 13 H CB 0.936 30.609 29.762 -0.149 0.000 1.441 13 H HN 0.534 nan 8.280 nan 0.000 0.461 14 E N 0.241 120.349 120.200 -0.153 0.000 2.439 14 E HA 0.116 4.466 4.350 0.000 0.000 0.279 14 E C -1.611 174.952 176.600 -0.063 0.000 1.077 14 E CA -0.848 55.564 56.400 0.020 0.000 0.849 14 E CB 0.841 30.581 29.700 0.066 0.000 1.408 14 E HN -0.005 nan 8.360 nan 0.000 0.457 15 F N 0.577 120.603 119.950 0.128 0.000 2.408 15 F HA 0.447 4.974 4.527 0.000 0.000 0.344 15 F C 0.238 176.019 175.800 -0.032 0.000 1.112 15 F CA -0.565 57.493 58.000 0.097 0.000 1.096 15 F CB 1.216 40.283 39.000 0.111 0.000 1.129 15 F HN 0.163 nan 8.300 nan 0.000 0.486 16 L N 3.734 124.997 121.223 0.066 0.000 2.331 16 L HA 0.385 4.725 4.340 0.000 0.000 0.275 16 L C 0.304 177.189 176.870 0.025 0.000 1.022 16 L CA -0.597 54.152 54.840 -0.153 0.000 0.812 16 L CB 1.481 43.224 42.059 -0.525 0.000 1.257 16 L HN 0.617 nan 8.230 nan 0.000 0.435 17 D N 0.148 120.602 120.400 0.091 0.000 2.527 17 D HA -0.020 4.620 4.640 0.000 0.000 0.249 17 D C 0.080 176.481 176.300 0.169 0.000 1.029 17 D CA 0.968 55.046 54.000 0.129 0.000 0.951 17 D CB 0.478 41.336 40.800 0.096 0.000 1.093 17 D HN 0.527 nan 8.370 nan 0.000 0.464 18 D N 0.668 121.211 120.400 0.239 0.000 2.889 18 D HA 0.144 4.784 4.640 0.000 0.000 0.243 18 D C 0.257 176.625 176.300 0.113 0.000 1.270 18 D CA 0.049 54.128 54.000 0.132 0.000 0.838 18 D CB -0.058 40.771 40.800 0.048 0.000 1.040 18 D HN 0.318 nan 8.370 nan 0.000 0.480 19 H N -0.276 118.801 119.070 0.013 0.000 2.850 19 H HA 0.813 5.369 4.556 0.000 0.000 0.297 19 H C -0.253 175.074 175.328 -0.001 0.000 1.508 19 H CA -1.172 54.878 56.048 0.004 0.000 1.513 19 H CB 1.826 31.590 29.762 0.003 0.000 1.803 19 H HN 0.047 nan 8.280 nan 0.000 0.830 20 A N 0.538 123.439 122.820 0.135 0.000 2.587 20 A HA 0.495 4.815 4.320 0.000 0.000 0.293 20 A C -1.468 176.132 177.584 0.026 0.000 1.087 20 A CA -0.528 51.542 52.037 0.055 0.000 0.692 20 A CB 1.552 20.564 19.000 0.020 0.000 1.291 20 A HN 0.302 nan 8.150 nan 0.000 0.407 21 V N 1.532 121.438 119.914 -0.013 0.000 2.378 21 V HA 0.513 4.633 4.120 0.000 0.000 0.288 21 V C -0.136 175.889 176.094 -0.115 0.000 1.016 21 V CA -0.590 61.677 62.300 -0.055 0.000 0.840 21 V CB 1.299 33.086 31.823 -0.061 0.000 0.994 21 V HN 1.074 nan 8.190 nan 0.000 0.431 22 V N 7.545 127.385 119.914 -0.124 0.000 2.383 22 V HA 0.602 4.722 4.120 0.000 0.000 0.275 22 V C -0.254 175.692 176.094 -0.248 0.000 1.036 22 V CA -0.022 62.167 62.300 -0.186 0.000 0.889 22 V CB 1.053 32.810 31.823 -0.110 0.000 0.985 22 V HN 0.720 nan 8.190 nan 0.000 0.459 23 I N 6.453 126.751 120.570 -0.454 0.000 2.460 23 I HA 0.839 5.009 4.170 0.000 0.000 0.298 23 I C 0.150 176.094 176.117 -0.289 0.000 0.989 23 I CA -0.451 60.596 61.300 -0.422 0.000 1.173 23 I CB 1.837 39.439 38.000 -0.663 0.000 1.338 23 I HN 0.855 nan 8.210 nan 0.000 0.456 24 A N 3.554 126.295 122.820 -0.132 0.000 2.500 24 A HA 0.511 4.831 4.320 0.000 0.000 0.291 24 A C -0.755 176.818 177.584 -0.019 0.000 1.048 24 A CA -0.534 51.473 52.037 -0.050 0.000 0.791 24 A CB 0.827 19.799 19.000 -0.047 0.000 1.309 24 A HN 0.779 nan 8.150 nan 0.000 0.397 25 D N 1.475 121.881 120.400 0.011 0.000 2.870 25 D HA -0.162 4.478 4.640 0.000 0.000 0.228 25 D C 1.242 177.546 176.300 0.007 0.000 1.147 25 D CA 3.039 57.045 54.000 0.011 0.000 0.757 25 D CB -1.318 39.483 40.800 0.000 0.000 1.091 25 D HN 2.280 nan 8.370 nan 0.000 0.429 26 G N -1.649 107.160 108.800 0.015 0.000 2.184 26 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 26 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 26 G C 0.363 175.259 174.900 -0.008 0.000 0.975 26 G CA 0.734 45.841 45.100 0.012 0.000 0.642 26 G HN 0.525 nan 8.290 nan 0.000 0.536 27 L N -0.040 121.169 121.223 -0.023 0.000 2.304 27 L HA 0.660 5.000 4.340 0.000 0.000 0.268 27 L C 0.702 177.537 176.870 -0.059 0.000 1.010 27 L CA -1.370 53.450 54.840 -0.034 0.000 0.813 27 L CB 1.573 43.615 42.059 -0.028 0.000 1.315 27 L HN -0.045 nan 8.230 nan 0.000 0.445 28 I N 1.447 121.982 120.570 -0.059 0.000 2.291 28 I HA 0.077 4.248 4.170 0.000 0.000 0.292 28 I C 1.139 177.216 176.117 -0.066 0.000 1.064 28 I CA -0.037 61.217 61.300 -0.077 0.000 1.269 28 I CB 1.225 39.183 38.000 -0.069 0.000 1.418 28 I HN 0.679 nan 8.210 nan 0.000 0.485 29 K N 4.455 124.809 120.400 -0.077 0.000 2.026 29 K HA -0.104 4.216 4.320 0.000 0.000 0.208 29 K C 0.425 176.997 176.600 -0.047 0.000 1.048 29 K CA 1.318 57.570 56.287 -0.058 0.000 0.929 29 K CB 0.273 32.736 32.500 -0.063 0.000 0.713 29 K HN 0.794 nan 8.250 nan 0.000 0.439 30 S N -2.006 113.663 115.700 -0.053 0.000 2.633 30 S HA 0.183 4.653 4.470 0.000 0.000 0.271 30 S C -1.435 173.145 174.600 -0.033 0.000 1.112 30 S CA -1.020 57.158 58.200 -0.036 0.000 0.828 30 S CB 1.572 64.757 63.200 -0.025 0.000 1.086 30 S HN -0.039 nan 8.310 nan 0.000 0.461 31 V N 1.981 121.887 119.914 -0.014 0.000 2.326 31 V HA 0.732 4.853 4.120 0.000 0.000 0.281 31 V C -0.021 176.113 176.094 0.066 0.000 1.015 31 V CA 0.047 62.352 62.300 0.009 0.000 0.823 31 V CB -0.487 31.327 31.823 -0.015 0.000 1.009 31 V HN 1.662 nan 8.190 nan 0.000 0.436 32 C N 4.680 124.025 119.300 0.074 0.000 3.108 32 C HA 0.866 5.326 4.460 0.000 0.000 0.321 32 C C -2.809 172.175 174.990 -0.010 0.000 1.357 32 C CA -2.260 56.798 59.018 0.065 0.000 1.562 32 C CB 1.630 29.369 27.740 -0.002 0.000 2.003 32 C HN 0.610 nan 8.230 nan 0.000 0.460 33 P HA 0.112 nan 4.420 nan 0.000 0.272 33 P C 0.851 178.034 177.300 -0.195 0.000 1.223 33 P CA 0.027 62.830 63.100 -0.495 0.000 0.784 33 P CB 0.584 32.018 31.700 -0.444 0.000 0.923 34 V N 2.607 122.432 119.914 -0.148 0.000 2.490 34 V HA -0.274 3.846 4.120 0.000 0.000 0.250 34 V C 1.892 177.949 176.094 -0.061 0.000 1.061 34 V CA 2.693 64.954 62.300 -0.065 0.000 1.064 34 V CB -1.316 30.486 31.823 -0.035 0.000 0.670 34 V HN 0.634 nan 8.190 nan 0.000 0.461 35 A N -0.180 122.592 122.820 -0.081 0.000 1.851 35 A HA -0.264 4.056 4.320 0.000 0.000 0.216 35 A C 1.989 179.542 177.584 -0.052 0.000 1.195 35 A CA 1.953 53.954 52.037 -0.059 0.000 0.622 35 A CB -0.789 18.172 19.000 -0.065 0.000 0.831 35 A HN 0.673 nan 8.150 nan 0.000 0.444 36 E N -0.317 119.844 120.200 -0.064 0.000 2.501 36 E HA -0.061 4.289 4.350 0.000 0.000 0.203 36 E C -0.157 176.422 176.600 -0.036 0.000 1.072 36 E CA -0.211 56.160 56.400 -0.048 0.000 0.885 36 E CB -0.410 29.259 29.700 -0.052 0.000 0.813 36 E HN 0.526 nan 8.360 nan 0.000 0.556 37 L N 3.177 124.379 121.223 -0.035 0.000 2.462 37 L HA 0.078 4.418 4.340 0.000 0.000 0.272 37 L C -1.679 175.181 176.870 -0.017 0.000 1.166 37 L CA -1.583 53.243 54.840 -0.023 0.000 0.880 37 L CB 0.214 42.262 42.059 -0.019 0.000 1.142 37 L HN -0.081 nan 8.230 nan 0.000 0.473 38 P HA 0.083 nan 4.420 nan 0.000 0.270 38 P C -2.262 175.035 177.300 -0.005 0.000 1.223 38 P CA -1.190 61.905 63.100 -0.009 0.000 0.785 38 P CB 0.119 31.815 31.700 -0.008 0.000 0.923 39 P HA -0.078 nan 4.420 nan 0.000 0.227 39 P C 0.862 178.165 177.300 0.004 0.000 1.161 39 P CA 1.171 64.270 63.100 -0.000 0.000 0.788 39 P CB 0.067 31.766 31.700 -0.002 0.000 0.822 40 E N 0.645 120.847 120.200 0.004 0.000 2.416 40 E HA 0.084 4.434 4.350 0.000 0.000 0.189 40 E C 0.355 176.964 176.600 0.015 0.000 1.091 40 E CA -0.268 56.137 56.400 0.008 0.000 0.889 40 E CB -0.781 28.922 29.700 0.006 0.000 1.015 40 E HN 0.284 nan 8.360 nan 0.000 0.479 41 I N -1.815 118.766 120.570 0.018 0.000 2.493 41 I HA 0.327 4.497 4.170 0.000 0.000 0.298 41 I C -0.068 176.077 176.117 0.047 0.000 0.998 41 I CA -1.694 59.626 61.300 0.033 0.000 1.137 41 I CB 1.530 39.546 38.000 0.026 0.000 1.310 41 I HN -0.114 nan 8.210 nan 0.000 0.445 42 E N 3.705 123.949 120.200 0.073 0.000 2.414 42 E HA 0.037 4.387 4.350 0.000 0.000 0.263 42 E C -0.821 175.843 176.600 0.106 0.000 1.000 42 E CA -0.080 56.368 56.400 0.079 0.000 0.914 42 E CB 0.649 30.402 29.700 0.088 0.000 0.948 42 E HN 0.723 nan 8.360 nan 0.000 0.444 43 Q N 4.300 124.143 119.800 0.072 0.000 2.341 43 Q HA 0.258 4.598 4.340 0.000 0.000 0.268 43 Q C -1.088 174.953 176.000 0.070 0.000 1.013 43 Q CA -0.755 55.094 55.803 0.076 0.000 0.798 43 Q CB 0.974 29.738 28.738 0.043 0.000 1.253 43 Q HN 0.417 nan 8.270 nan 0.000 0.457 44 R N 2.104 122.669 120.500 0.108 0.000 2.295 44 R HA 0.276 4.616 4.340 0.000 0.000 0.324 44 R C -0.530 175.807 176.300 0.061 0.000 0.968 44 R CA -0.413 55.732 56.100 0.074 0.000 0.837 44 R CB 1.874 32.231 30.300 0.095 0.000 1.133 44 R HN 0.530 nan 8.270 nan 0.000 0.450 45 S N 2.696 118.415 115.700 0.031 0.000 2.565 45 S HA 0.175 4.645 4.470 0.000 0.000 0.276 45 S C 1.262 175.871 174.600 0.016 0.000 1.326 45 S CA -0.526 57.687 58.200 0.021 0.000 1.045 45 S CB 0.600 63.806 63.200 0.010 0.000 0.918 45 S HN 0.601 nan 8.310 nan 0.000 0.505 46 L N 3.492 124.721 121.223 0.009 0.000 2.477 46 L HA 0.281 4.621 4.340 0.000 0.000 0.220 46 L C 0.523 177.383 176.870 -0.017 0.000 1.106 46 L CA 0.093 54.930 54.840 -0.004 0.000 0.851 46 L CB -0.586 41.465 42.059 -0.013 0.000 0.994 46 L HN 0.794 nan 8.230 nan 0.000 0.462 47 N N 0.025 118.717 118.700 -0.013 0.000 2.783 47 N HA -0.196 4.544 4.740 0.000 0.000 0.247 47 N C 0.836 176.327 175.510 -0.031 0.000 1.089 47 N CA 0.625 53.664 53.050 -0.018 0.000 0.690 47 N CB -1.258 37.221 38.487 -0.015 0.000 0.991 47 N HN 0.514 nan 8.380 nan 0.000 0.552 48 G N -2.112 106.667 108.800 -0.035 0.000 2.234 48 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 48 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 48 G C 0.440 175.288 174.900 -0.086 0.000 0.987 48 G CA 0.526 45.595 45.100 -0.052 0.000 0.625 48 G HN 1.206 nan 8.290 nan 0.000 0.532 49 A N 0.016 122.779 122.820 -0.097 0.000 2.483 49 A HA 0.585 4.905 4.320 0.000 0.000 0.238 49 A C 0.530 177.976 177.584 -0.229 0.000 1.070 49 A CA 0.362 52.297 52.037 -0.169 0.000 0.770 49 A CB 0.190 19.109 19.000 -0.135 0.000 1.008 49 A HN 0.847 nan 8.150 nan 0.000 0.497 50 I N 1.623 121.929 120.570 -0.440 0.000 2.529 50 I HA 0.151 4.321 4.170 0.000 0.000 0.284 50 I C 0.248 176.120 176.117 -0.409 0.000 1.082 50 I CA 0.326 61.376 61.300 -0.417 0.000 1.406 50 I CB 0.810 38.419 38.000 -0.652 0.000 1.405 50 I HN 0.477 nan 8.210 nan 0.000 0.548 51 L N 7.100 128.243 121.223 -0.133 0.000 2.333 51 L HA 0.718 5.058 4.340 0.000 0.000 0.280 51 L C -0.368 176.516 176.870 0.024 0.000 1.004 51 L CA 0.047 54.849 54.840 -0.063 0.000 0.820 51 L CB 1.128 43.169 42.059 -0.029 0.000 1.247 51 L HN 0.849 nan 8.230 nan 0.000 0.416 52 S N 6.039 121.771 115.700 0.053 0.000 2.638 52 S HA 0.776 5.246 4.470 0.000 0.000 0.274 52 S C -3.080 171.525 174.600 0.007 0.000 1.157 52 S CA -1.231 57.038 58.200 0.116 0.000 0.826 52 S CB 2.131 65.524 63.200 0.321 0.000 1.139 52 S HN 0.515 nan 8.310 nan 0.000 0.474 53 P HA 0.247 nan 4.420 nan 0.000 0.269 53 P C 0.554 177.782 177.300 -0.119 0.000 1.215 53 P CA 0.263 63.333 63.100 -0.050 0.000 0.780 53 P CB -0.142 31.535 31.700 -0.039 0.000 0.898 54 G N 1.763 110.482 108.800 -0.134 0.000 2.484 54 G HA2 0.176 4.136 3.960 0.000 0.000 0.235 54 G HA3 0.176 4.136 3.960 0.000 0.000 0.235 54 G C -0.401 174.426 174.900 -0.121 0.000 1.282 54 G CA -0.342 44.627 45.100 -0.219 0.000 0.857 54 G HN 0.237 nan 8.290 nan 0.000 0.571 55 F N -0.060 119.923 119.950 0.056 0.000 2.459 55 F HA 0.363 4.890 4.527 0.000 0.000 0.346 55 F C 0.986 176.812 175.800 0.043 0.000 1.128 55 F CA -0.668 57.355 58.000 0.039 0.000 1.268 55 F CB 0.804 39.815 39.000 0.017 0.000 1.161 55 F HN 0.131 nan 8.300 nan 0.000 0.583 56 I N 2.492 123.208 120.570 0.243 0.000 2.359 56 I HA 0.139 4.309 4.170 0.000 0.000 0.284 56 I C -0.645 175.551 176.117 0.132 0.000 1.018 56 I CA -0.587 60.804 61.300 0.152 0.000 1.173 56 I CB 1.124 39.184 38.000 0.101 0.000 1.326 56 I HN 0.409 nan 8.210 nan 0.000 0.462 57 D N 6.474 126.956 120.400 0.137 0.000 2.428 57 D HA 0.123 4.763 4.640 0.000 0.000 0.221 57 D C 0.816 177.169 176.300 0.088 0.000 1.123 57 D CA -0.323 53.739 54.000 0.104 0.000 0.869 57 D CB 1.520 42.373 40.800 0.089 0.000 1.032 57 D HN 0.373 nan 8.370 nan 0.000 0.506 58 V N 2.078 122.018 119.914 0.042 0.000 3.563 58 V HA 0.236 4.356 4.120 0.000 0.000 0.299 58 V C 0.142 176.180 176.094 -0.093 0.000 1.290 58 V CA 0.029 62.300 62.300 -0.048 0.000 1.201 58 V CB -0.633 31.117 31.823 -0.122 0.000 1.045 58 V HN 0.359 nan 8.190 nan 0.000 0.425 59 Q N 1.015 120.823 119.800 0.013 0.000 3.258 59 Q HA 0.591 4.931 4.340 0.000 0.000 0.214 59 Q C -1.737 174.326 176.000 0.106 0.000 0.873 59 Q CA -0.224 55.612 55.803 0.056 0.000 0.752 59 Q CB 1.253 30.044 28.738 0.089 0.000 1.396 59 Q HN 0.533 nan 8.270 nan 0.000 0.463 60 L N 3.118 124.423 121.223 0.136 0.000 2.406 60 L HA 0.637 4.977 4.340 0.000 0.000 0.272 60 L C -0.262 176.666 176.870 0.097 0.000 0.980 60 L CA 0.039 54.929 54.840 0.083 0.000 0.831 60 L CB 1.714 43.806 42.059 0.054 0.000 1.253 60 L HN 0.570 nan 8.230 nan 0.000 0.406 61 N N 3.036 121.751 118.700 0.025 0.000 2.395 61 N HA 0.304 5.044 4.740 0.000 0.000 0.175 61 N C 0.431 175.911 175.510 -0.049 0.000 1.029 61 N CA 0.830 53.882 53.050 0.004 0.000 0.897 61 N CB 0.854 39.242 38.487 -0.165 0.000 0.991 61 N HN 0.698 nan 8.380 nan 0.000 0.441 62 G N -0.109 108.614 108.800 -0.129 0.000 2.355 62 G HA2 0.422 4.382 3.960 0.000 0.000 0.296 62 G HA3 0.422 4.382 3.960 0.000 0.000 0.296 62 G C -1.528 173.235 174.900 -0.229 0.000 1.507 62 G CA -0.542 44.462 45.100 -0.160 0.000 0.823 62 G HN 0.296 nan 8.290 nan 0.000 0.569 63 C N -1.832 117.330 119.300 -0.230 0.000 3.312 63 C HA 0.884 5.344 4.460 0.000 0.000 0.332 63 C C 1.104 175.970 174.990 -0.207 0.000 1.340 63 C CA -0.060 58.813 59.018 -0.241 0.000 1.265 63 C CB 1.237 28.835 27.740 -0.236 0.000 1.563 63 C HN 2.954 nan 8.230 nan 0.000 0.471 64 G N 0.288 108.971 108.800 -0.195 0.000 2.295 64 G HA2 0.342 4.302 3.960 0.000 0.000 0.287 64 G HA3 0.342 4.302 3.960 0.000 0.000 0.287 64 G C 1.367 176.177 174.900 -0.149 0.000 1.055 64 G CA 1.228 46.238 45.100 -0.151 0.000 0.922 64 G HN 3.264 nan 8.290 nan 0.000 0.503 65 G N -3.083 105.593 108.800 -0.206 0.000 2.179 65 G HA2 0.141 4.101 3.960 0.000 0.000 0.257 65 G HA3 0.141 4.101 3.960 0.000 0.000 0.257 65 G C 0.762 175.570 174.900 -0.153 0.000 1.010 65 G CA 1.344 46.326 45.100 -0.196 0.000 0.736 65 G HN 2.464 nan 8.290 nan 0.000 0.513 66 V N -4.708 115.114 119.914 -0.153 0.000 3.049 66 V HA 0.903 5.024 4.120 0.000 0.000 0.309 66 V C -0.619 175.429 176.094 -0.076 0.000 1.148 66 V CA -1.215 61.036 62.300 -0.081 0.000 0.990 66 V CB 2.097 33.904 31.823 -0.027 0.000 1.039 66 V HN 0.367 nan 8.190 nan 0.000 0.430 67 Q N 1.877 121.675 119.800 -0.003 0.000 2.397 67 Q HA 0.499 4.839 4.340 0.000 0.000 0.275 67 Q C -1.421 174.671 176.000 0.154 0.000 1.090 67 Q CA -0.610 55.221 55.803 0.046 0.000 0.809 67 Q CB 3.158 31.922 28.738 0.042 0.000 1.362 67 Q HN 0.874 nan 8.270 nan 0.000 0.431 68 F N 2.332 122.292 119.950 0.017 0.000 2.954 68 F HA 0.256 4.783 4.527 0.000 0.000 0.300 68 F C -0.765 175.069 175.800 0.058 0.000 1.206 68 F CA -0.078 57.942 58.000 0.034 0.000 1.345 68 F CB -0.278 38.744 39.000 0.037 0.000 1.206 68 F HN 0.466 nan 8.300 nan 0.000 0.537 69 N N -0.255 118.462 118.700 0.029 0.000 2.902 69 N HA 0.329 5.069 4.740 0.000 0.000 0.268 69 N C -0.485 175.028 175.510 0.005 0.000 1.450 69 N CA -0.421 52.644 53.050 0.026 0.000 0.819 69 N CB 1.027 39.635 38.487 0.201 0.000 1.540 69 N HN 0.002 nan 8.380 nan 0.000 0.545 70 D N -0.701 119.701 120.400 0.003 0.000 3.771 70 D HA -0.245 4.395 4.640 0.000 0.000 0.145 70 D C -0.434 175.843 176.300 -0.038 0.000 0.892 70 D CA 2.005 55.999 54.000 -0.009 0.000 1.080 70 D CB -1.571 39.251 40.800 0.036 0.000 0.498 70 D HN 0.760 nan 8.370 nan 0.000 0.499 71 T N -0.769 113.773 114.554 -0.019 0.000 2.658 71 T HA 0.161 4.512 4.350 0.000 0.000 0.252 71 T C 1.192 175.860 174.700 -0.053 0.000 1.021 71 T CA 0.756 62.839 62.100 -0.027 0.000 1.169 71 T CB 0.652 69.515 68.868 -0.008 0.000 1.015 71 T HN 0.658 nan 8.240 nan 0.000 0.489 72 A N 2.720 125.507 122.820 -0.056 0.000 2.234 72 A HA -0.047 4.273 4.320 0.000 0.000 0.216 72 A C 1.988 179.538 177.584 -0.056 0.000 1.167 72 A CA 1.404 53.399 52.037 -0.070 0.000 0.698 72 A CB -0.561 18.407 19.000 -0.054 0.000 0.779 72 A HN 0.944 nan 8.150 nan 0.000 0.475 73 E N -0.150 120.029 120.200 -0.035 0.000 2.230 73 E HA 0.201 4.551 4.350 0.000 0.000 0.192 73 E C 1.999 178.592 176.600 -0.011 0.000 0.987 73 E CA 0.862 57.254 56.400 -0.014 0.000 0.841 73 E CB -0.349 29.350 29.700 -0.001 0.000 0.783 73 E HN 0.533 nan 8.360 nan 0.000 0.481 74 A N 0.976 123.778 122.820 -0.030 0.000 1.930 74 A HA -0.017 4.303 4.320 0.000 0.000 0.215 74 A C 1.535 179.080 177.584 -0.065 0.000 1.176 74 A CA 0.529 52.555 52.037 -0.018 0.000 0.632 74 A CB -0.231 18.760 19.000 -0.014 0.000 0.819 74 A HN 0.197 nan 8.150 nan 0.000 0.445 75 V N 2.481 122.255 119.914 -0.234 0.000 2.157 75 V HA 0.425 4.545 4.120 0.000 0.000 0.241 75 V C 0.002 176.013 176.094 -0.139 0.000 1.349 75 V CA 0.436 62.397 62.300 -0.564 0.000 1.319 75 V CB -1.198 30.195 31.823 -0.716 0.000 1.421 75 V HN 0.639 nan 8.190 nan 0.000 0.501 76 S N 3.649 119.432 115.700 0.138 0.000 2.697 76 S HA 0.512 4.982 4.470 0.000 0.000 0.289 76 S C 0.753 175.536 174.600 0.304 0.000 1.149 76 S CA -0.114 58.202 58.200 0.192 0.000 0.850 76 S CB 1.392 64.663 63.200 0.119 0.000 1.151 76 S HN 1.080 nan 8.310 nan 0.000 0.491 77 V N -1.382 118.682 119.914 0.249 0.000 2.719 77 V HA 0.038 4.158 4.120 0.000 0.000 0.252 77 V C 2.054 178.305 176.094 0.262 0.000 1.065 77 V CA 2.001 64.481 62.300 0.300 0.000 1.086 77 V CB -1.193 30.826 31.823 0.327 0.000 0.700 77 V HN 1.002 nan 8.190 nan 0.000 0.467 78 E N 0.798 121.111 120.200 0.188 0.000 2.106 78 E HA -0.187 4.163 4.350 0.000 0.000 0.192 78 E C 2.167 178.841 176.600 0.124 0.000 0.984 78 E CA 1.786 58.270 56.400 0.140 0.000 0.806 78 E CB -0.190 29.571 29.700 0.101 0.000 0.750 78 E HN 0.676 nan 8.360 nan 0.000 0.458 79 T N 1.266 115.910 114.554 0.149 0.000 2.746 79 T HA -0.140 4.210 4.350 0.000 0.000 0.267 79 T C 1.670 176.429 174.700 0.098 0.000 1.039 79 T CA 0.789 62.974 62.100 0.141 0.000 1.142 79 T CB -0.144 68.871 68.868 0.245 0.000 0.866 79 T HN 0.069 nan 8.240 nan 0.000 0.444 80 L N 1.762 123.031 121.223 0.076 0.000 2.083 80 L HA -0.083 4.257 4.340 0.000 0.000 0.209 80 L C 2.523 179.427 176.870 0.058 0.000 1.083 80 L CA 1.690 56.468 54.840 -0.103 0.000 0.752 80 L CB -0.773 41.014 42.059 -0.453 0.000 0.899 80 L HN 0.520 nan 8.230 nan 0.000 0.433 81 E N -1.500 118.793 120.200 0.156 0.000 2.299 81 E HA -0.112 4.238 4.350 0.000 0.000 0.193 81 E C 2.256 178.873 176.600 0.029 0.000 0.998 81 E CA 0.722 57.183 56.400 0.102 0.000 0.851 81 E CB -0.267 29.439 29.700 0.010 0.000 0.795 81 E HN 0.471 nan 8.360 nan 0.000 0.492 82 I N 0.973 121.556 120.570 0.022 0.000 2.286 82 I HA -0.204 3.966 4.170 0.000 0.000 0.245 82 I C 2.659 178.740 176.117 -0.060 0.000 1.104 82 I CA 1.037 62.328 61.300 -0.014 0.000 1.397 82 I CB -0.176 37.818 38.000 -0.010 0.000 1.072 82 I HN 0.094 nan 8.210 nan 0.000 0.417 83 M N -0.051 119.499 119.600 -0.085 0.000 2.108 83 M HA -0.276 4.204 4.480 0.000 0.000 0.261 83 M C 2.380 178.515 176.300 -0.275 0.000 1.066 83 M CA 1.855 57.021 55.300 -0.223 0.000 1.107 83 M CB -0.346 32.075 32.600 -0.298 0.000 1.356 83 M HN 0.174 nan 8.290 nan 0.000 0.406 84 Q N 1.046 120.785 119.800 -0.102 0.000 2.030 84 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 84 Q C 1.679 177.657 176.000 -0.035 0.000 0.986 84 Q CA 1.950 57.757 55.803 0.006 0.000 0.843 84 Q CB -0.147 28.685 28.738 0.158 0.000 0.904 84 Q HN 0.363 nan 8.270 nan 0.000 0.420 85 K N -0.358 120.022 120.400 -0.033 0.000 2.103 85 K HA -0.124 4.196 4.320 0.000 0.000 0.207 85 K C 2.027 178.599 176.600 -0.046 0.000 1.048 85 K CA 1.081 57.350 56.287 -0.030 0.000 0.930 85 K CB -0.269 32.216 32.500 -0.026 0.000 0.716 85 K HN 0.327 nan 8.250 nan 0.000 0.444 86 A N 2.056 124.828 122.820 -0.081 0.000 1.855 86 A HA -0.177 4.143 4.320 0.000 0.000 0.215 86 A C 1.822 179.352 177.584 -0.090 0.000 1.191 86 A CA 1.498 53.480 52.037 -0.092 0.000 0.613 86 A CB -0.516 18.405 19.000 -0.131 0.000 0.829 86 A HN 0.215 nan 8.150 nan 0.000 0.442 87 N N 0.207 118.827 118.700 -0.134 0.000 2.192 87 N HA -0.178 4.562 4.740 0.000 0.000 0.188 87 N C 1.580 177.081 175.510 -0.014 0.000 1.013 87 N CA 1.656 54.645 53.050 -0.102 0.000 0.863 87 N CB -0.430 37.957 38.487 -0.167 0.000 0.990 87 N HN 0.688 nan 8.380 nan 0.000 0.430 88 E N 0.752 120.947 120.200 -0.009 0.000 2.110 88 E HA -0.096 4.254 4.350 0.000 0.000 0.193 88 E C 1.509 178.126 176.600 0.027 0.000 0.988 88 E CA 0.825 57.236 56.400 0.017 0.000 0.804 88 E CB -0.016 29.691 29.700 0.013 0.000 0.745 88 E HN 0.376 nan 8.360 nan 0.000 0.458 89 K N 0.452 120.861 120.400 0.015 0.000 2.442 89 K HA -0.058 4.262 4.320 0.000 0.000 0.198 89 K C 1.191 177.822 176.600 0.051 0.000 1.044 89 K CA 1.128 57.431 56.287 0.025 0.000 0.948 89 K CB 0.101 32.605 32.500 0.007 0.000 0.762 89 K HN 0.072 nan 8.250 nan 0.000 0.472 90 S N -1.461 114.279 115.700 0.066 0.000 2.843 90 S HA 0.333 4.803 4.470 0.000 0.000 0.249 90 S C 0.932 175.673 174.600 0.235 0.000 1.047 90 S CA -0.158 58.110 58.200 0.113 0.000 1.042 90 S CB 0.957 64.195 63.200 0.063 0.000 0.936 90 S HN 0.360 nan 8.310 nan 0.000 0.531 91 G N 0.551 109.457 108.800 0.177 0.000 2.205 91 G HA2 -0.309 3.651 3.960 0.000 0.000 0.261 91 G HA3 -0.309 3.651 3.960 0.000 0.000 0.261 91 G C 0.338 175.282 174.900 0.074 0.000 0.980 91 G CA -0.078 45.075 45.100 0.087 0.000 0.632 91 G HN 0.916 nan 8.290 nan 0.000 0.533 92 C N 2.791 122.225 119.300 0.224 0.000 2.349 92 C HA 0.671 5.131 4.460 0.000 0.000 0.348 92 C C 2.127 177.180 174.990 0.104 0.000 1.223 92 C CA 0.925 60.066 59.018 0.206 0.000 1.746 92 C CB -0.409 27.430 27.740 0.164 0.000 2.360 92 C HN 0.761 nan 8.230 nan 0.000 0.533 93 T N 1.881 116.486 114.554 0.084 0.000 3.044 93 T HA 0.226 4.576 4.350 0.000 0.000 0.250 93 T C 0.220 174.997 174.700 0.127 0.000 1.081 93 T CA 0.130 62.276 62.100 0.077 0.000 1.040 93 T CB -0.246 68.639 68.868 0.028 0.000 0.962 93 T HN 0.742 nan 8.240 nan 0.000 0.506 94 N N 0.649 119.442 118.700 0.156 0.000 2.277 94 N HA 0.628 5.368 4.740 0.000 0.000 0.286 94 N C -1.640 174.013 175.510 0.237 0.000 1.140 94 N CA -1.006 52.138 53.050 0.156 0.000 0.799 94 N CB 1.999 40.526 38.487 0.067 0.000 1.596 94 N HN 0.450 nan 8.380 nan 0.000 0.473 95 Y N -1.056 119.231 120.300 -0.022 0.000 2.788 95 Y HA 0.739 5.289 4.550 0.000 0.000 0.335 95 Y C -2.388 173.465 175.900 -0.077 0.000 1.287 95 Y CA -1.293 56.781 58.100 -0.043 0.000 1.068 95 Y CB 0.779 39.209 38.460 -0.050 0.000 1.340 95 Y HN 0.275 nan 8.280 nan 0.000 0.449 96 L N 3.788 124.992 121.223 -0.032 0.000 2.372 96 L HA 0.572 4.912 4.340 0.000 0.000 0.273 96 L C -2.665 174.217 176.870 0.019 0.000 0.989 96 L CA -2.377 52.373 54.840 -0.150 0.000 0.841 96 L CB 1.797 43.803 42.059 -0.089 0.000 1.225 96 L HN 0.478 nan 8.230 nan 0.000 0.414 97 P HA 0.130 nan 4.420 nan 0.000 0.271 97 P C -0.575 176.797 177.300 0.120 0.000 1.220 97 P CA -0.181 62.918 63.100 -0.002 0.000 0.768 97 P CB 0.715 32.142 31.700 -0.455 0.000 0.848 98 T N 4.329 119.019 114.554 0.227 0.000 2.837 98 T HA 0.379 4.729 4.350 0.000 0.000 0.285 98 T C 0.007 174.850 174.700 0.238 0.000 0.984 98 T CA -0.354 61.883 62.100 0.228 0.000 1.049 98 T CB 0.482 69.529 68.868 0.298 0.000 0.947 98 T HN 0.319 nan 8.240 nan 0.000 0.472 99 L N 5.203 126.504 121.223 0.131 0.000 2.353 99 L HA 0.446 4.786 4.340 0.000 0.000 0.270 99 L C -1.030 175.852 176.870 0.019 0.000 1.003 99 L CA -0.897 54.015 54.840 0.121 0.000 0.862 99 L CB 0.570 42.705 42.059 0.126 0.000 1.221 99 L HN 0.517 nan 8.230 nan 0.000 0.430 100 I N 3.454 124.051 120.570 0.046 0.000 2.312 100 I HA 0.462 4.632 4.170 0.000 0.000 0.291 100 I C 0.326 176.414 176.117 -0.049 0.000 1.031 100 I CA 0.125 61.418 61.300 -0.012 0.000 1.293 100 I CB 0.649 38.653 38.000 0.007 0.000 1.403 100 I HN 0.538 nan 8.210 nan 0.000 0.484 101 T N 3.317 117.823 114.554 -0.080 0.000 2.843 101 T HA 0.286 4.636 4.350 0.000 0.000 0.337 101 T C 0.308 174.940 174.700 -0.112 0.000 1.754 101 T CA 0.043 62.088 62.100 -0.091 0.000 1.052 101 T CB 1.225 70.046 68.868 -0.079 0.000 1.588 101 T HN 0.737 nan 8.240 nan 0.000 0.493 102 T N -0.734 113.751 114.554 -0.115 0.000 3.043 102 T HA 0.315 4.665 4.350 0.000 0.000 0.272 102 T C 0.422 175.048 174.700 -0.123 0.000 0.990 102 T CA -0.118 61.899 62.100 -0.137 0.000 0.897 102 T CB 0.155 68.945 68.868 -0.132 0.000 1.111 102 T HN 0.425 nan 8.240 nan 0.000 0.529 103 S N 3.434 119.071 115.700 -0.105 0.000 2.437 103 S HA 0.114 4.584 4.470 0.000 0.000 0.304 103 S C 0.759 175.291 174.600 -0.113 0.000 1.167 103 S CA -0.512 57.628 58.200 -0.100 0.000 1.106 103 S CB 0.302 63.450 63.200 -0.087 0.000 1.099 103 S HN 0.330 nan 8.310 nan 0.000 0.524 104 D N 3.140 123.460 120.400 -0.133 0.000 2.228 104 D HA -0.162 4.478 4.640 0.000 0.000 0.203 104 D C 1.302 177.487 176.300 -0.192 0.000 0.988 104 D CA 1.332 55.224 54.000 -0.180 0.000 0.864 104 D CB 0.205 40.886 40.800 -0.198 0.000 0.928 104 D HN 0.581 nan 8.370 nan 0.000 0.469 105 E N 0.674 120.790 120.200 -0.140 0.000 2.072 105 E HA -0.012 4.338 4.350 0.000 0.000 0.190 105 E C 2.259 178.802 176.600 -0.094 0.000 0.982 105 E CA 0.098 56.427 56.400 -0.119 0.000 0.803 105 E CB -0.318 29.328 29.700 -0.091 0.000 0.755 105 E HN 0.211 nan 8.360 nan 0.000 0.453 106 L N 0.079 121.250 121.223 -0.087 0.000 2.083 106 L HA -0.142 4.198 4.340 0.000 0.000 0.209 106 L C 2.212 179.050 176.870 -0.054 0.000 1.083 106 L CA 1.051 55.842 54.840 -0.080 0.000 0.752 106 L CB -0.160 41.845 42.059 -0.091 0.000 0.899 106 L HN 0.297 nan 8.230 nan 0.000 0.433 107 M N -0.729 118.850 119.600 -0.035 0.000 2.086 107 M HA -0.258 4.222 4.480 0.000 0.000 0.261 107 M C 2.205 178.586 176.300 0.136 0.000 1.067 107 M CA 1.799 57.136 55.300 0.062 0.000 1.116 107 M CB -0.288 32.374 32.600 0.104 0.000 1.348 107 M HN 0.123 nan 8.290 nan 0.000 0.407 108 K N -0.014 120.396 120.400 0.018 0.000 2.057 108 K HA -0.243 4.077 4.320 0.000 0.000 0.207 108 K C 2.030 178.684 176.600 0.089 0.000 1.049 108 K CA 1.564 57.889 56.287 0.064 0.000 0.931 108 K CB -0.348 32.087 32.500 -0.108 0.000 0.714 108 K HN 0.439 nan 8.250 nan 0.000 0.440 109 Q N 0.509 120.326 119.800 0.028 0.000 2.084 109 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 109 Q C 2.098 178.132 176.000 0.057 0.000 0.978 109 Q CA 1.719 57.536 55.803 0.024 0.000 0.844 109 Q CB -0.211 28.513 28.738 -0.023 0.000 0.898 109 Q HN 0.375 nan 8.270 nan 0.000 0.426 110 G N 0.350 109.180 108.800 0.051 0.000 2.480 110 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 110 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 110 G C 1.442 176.454 174.900 0.187 0.000 1.200 110 G CA 1.030 46.202 45.100 0.119 0.000 0.782 110 G HN 0.298 nan 8.290 nan 0.000 0.554 111 V N 0.768 120.785 119.914 0.172 0.000 2.324 111 V HA -0.227 3.894 4.120 0.000 0.000 0.250 111 V C 2.852 179.023 176.094 0.128 0.000 1.060 111 V CA 2.396 64.783 62.300 0.145 0.000 1.042 111 V CB -0.471 31.462 31.823 0.184 0.000 0.650 111 V HN 0.419 nan 8.190 nan 0.000 0.450 112 R N -0.456 120.124 120.500 0.133 0.000 2.066 112 R HA -0.129 4.211 4.340 0.000 0.000 0.232 112 R C 2.253 178.624 176.300 0.118 0.000 1.131 112 R CA 1.770 57.935 56.100 0.109 0.000 0.955 112 R CB -0.329 30.026 30.300 0.091 0.000 0.851 112 R HN 0.393 nan 8.270 nan 0.000 0.432 113 V N 1.268 121.269 119.914 0.145 0.000 2.287 113 V HA -0.294 3.826 4.120 0.000 0.000 0.248 113 V C 2.426 178.639 176.094 0.198 0.000 1.053 113 V CA 2.016 64.427 62.300 0.185 0.000 1.027 113 V CB -0.438 31.534 31.823 0.248 0.000 0.646 113 V HN 0.403 nan 8.190 nan 0.000 0.447 114 M N -0.062 119.643 119.600 0.175 0.000 2.108 114 M HA -0.184 4.297 4.480 0.000 0.000 0.261 114 M C 2.203 178.582 176.300 0.131 0.000 1.066 114 M CA 1.878 57.239 55.300 0.102 0.000 1.107 114 M CB -0.639 31.985 32.600 0.040 0.000 1.356 114 M HN 0.116 nan 8.290 nan 0.000 0.406 115 R N -0.488 120.075 120.500 0.105 0.000 2.091 115 R HA -0.161 4.180 4.340 0.000 0.000 0.238 115 R C 2.112 178.465 176.300 0.089 0.000 1.136 115 R CA 1.600 57.748 56.100 0.081 0.000 0.959 115 R CB -0.256 30.081 30.300 0.062 0.000 0.856 115 R HN 0.407 nan 8.270 nan 0.000 0.437 116 E N -0.444 119.821 120.200 0.109 0.000 2.106 116 E HA -0.214 4.136 4.350 0.000 0.000 0.192 116 E C 1.652 178.312 176.600 0.100 0.000 0.984 116 E CA 1.087 57.541 56.400 0.090 0.000 0.806 116 E CB -0.268 29.493 29.700 0.101 0.000 0.750 116 E HN 0.399 nan 8.360 nan 0.000 0.458 117 Y N 0.775 121.102 120.300 0.046 0.000 2.200 117 Y HA -0.195 4.355 4.550 0.000 0.000 0.290 117 Y C 2.099 178.020 175.900 0.036 0.000 1.137 117 Y CA 0.947 59.096 58.100 0.081 0.000 1.163 117 Y CB -0.287 38.230 38.460 0.096 0.000 0.988 117 Y HN -0.026 nan 8.280 nan 0.000 0.518 118 L N 0.481 121.840 121.223 0.226 0.000 2.129 118 L HA -0.207 4.133 4.340 0.000 0.000 0.212 118 L C 2.582 179.430 176.870 -0.036 0.000 1.087 118 L CA 1.954 56.858 54.840 0.107 0.000 0.757 118 L CB -1.615 40.500 42.059 0.093 0.000 0.896 118 L HN 0.416 nan 8.230 nan 0.000 0.434 119 A N -1.360 121.424 122.820 -0.059 0.000 1.929 119 A HA -0.162 4.158 4.320 0.000 0.000 0.216 119 A C 2.335 179.804 177.584 -0.192 0.000 1.176 119 A CA 1.325 53.306 52.037 -0.094 0.000 0.628 119 A CB -0.238 18.725 19.000 -0.062 0.000 0.816 119 A HN 0.390 nan 8.150 nan 0.000 0.444 120 K N -0.956 119.244 120.400 -0.332 0.000 2.098 120 K HA 0.007 4.327 4.320 0.000 0.000 0.203 120 K C -0.186 175.919 176.600 -0.824 0.000 1.051 120 K CA 0.793 56.718 56.287 -0.604 0.000 0.957 120 K CB 0.009 32.009 32.500 -0.833 0.000 0.738 120 K HN 0.535 nan 8.250 nan 0.000 0.447 121 H N 1.169 119.995 119.070 -0.406 0.000 2.736 121 H HA 0.245 4.801 4.556 0.000 0.000 0.271 121 H C -2.532 172.673 175.328 -0.205 0.000 1.184 121 H CA -2.465 53.352 56.048 -0.384 0.000 1.378 121 H CB 0.636 29.971 29.762 -0.713 0.000 1.428 121 H HN 0.102 nan 8.280 nan 0.000 0.500 122 P HA -0.016 nan 4.420 nan 0.000 0.275 122 P C 0.116 177.436 177.300 0.032 0.000 1.228 122 P CA -0.265 62.834 63.100 -0.001 0.000 0.786 122 P CB 0.973 32.662 31.700 -0.018 0.000 0.927 123 N N 0.433 119.152 118.700 0.033 0.000 2.725 123 N HA -0.181 4.559 4.740 0.000 0.000 0.251 123 N C 0.313 175.856 175.510 0.056 0.000 1.031 123 N CA 0.928 53.998 53.050 0.032 0.000 0.720 123 N CB -1.178 37.321 38.487 0.020 0.000 0.930 123 N HN 0.635 nan 8.380 nan 0.000 0.543 124 Q N -0.399 119.453 119.800 0.086 0.000 2.423 124 Q HA 0.548 4.888 4.340 0.000 0.000 0.201 124 Q C -0.222 175.792 176.000 0.023 0.000 0.842 124 Q CA -0.067 55.809 55.803 0.122 0.000 0.507 124 Q CB 0.119 28.980 28.738 0.205 0.000 3.343 124 Q HN 0.311 nan 8.270 nan 0.000 0.254 125 A N 1.801 124.607 122.820 -0.022 0.000 2.505 125 A HA 0.145 4.465 4.320 0.000 0.000 0.271 125 A C 0.706 178.108 177.584 -0.303 0.000 1.112 125 A CA 0.234 51.895 52.037 -0.627 0.000 0.781 125 A CB -0.395 18.014 19.000 -0.985 0.000 1.059 125 A HN 0.538 nan 8.150 nan 0.000 0.508 126 L N 2.624 123.659 121.223 -0.315 0.000 2.131 126 L HA 0.209 4.549 4.340 0.000 0.000 0.206 126 L C 1.405 178.187 176.870 -0.148 0.000 1.087 126 L CA 1.079 55.822 54.840 -0.162 0.000 0.767 126 L CB -0.399 41.582 42.059 -0.129 0.000 0.917 126 L HN 0.864 nan 8.230 nan 0.000 0.441 127 G N -1.297 107.376 108.800 -0.211 0.000 2.322 127 G HA2 0.300 4.260 3.960 0.000 0.000 0.295 127 G HA3 0.300 4.260 3.960 0.000 0.000 0.295 127 G C -1.596 173.213 174.900 -0.152 0.000 1.369 127 G CA -0.859 44.152 45.100 -0.148 0.000 0.821 127 G HN -0.156 nan 8.290 nan 0.000 0.536 128 L N 0.409 121.586 121.223 -0.078 0.000 2.436 128 L HA 0.466 4.806 4.340 0.000 0.000 0.265 128 L C -0.106 176.796 176.870 0.054 0.000 1.168 128 L CA -0.720 54.111 54.840 -0.015 0.000 0.815 128 L CB 1.256 43.338 42.059 0.038 0.000 1.109 128 L HN 0.740 nan 8.230 nan 0.000 0.462 129 H N 3.460 122.520 119.070 -0.015 0.000 2.792 129 H HA 0.398 4.954 4.556 0.000 0.000 0.298 129 H C -1.186 174.172 175.328 0.050 0.000 1.042 129 H CA -0.522 55.523 56.048 -0.005 0.000 1.300 129 H CB 0.589 30.344 29.762 -0.011 0.000 1.431 129 H HN 0.369 nan 8.280 nan 0.000 0.496 130 L N 4.498 125.631 121.223 -0.150 0.000 2.278 130 L HA 0.293 4.633 4.340 0.000 0.000 0.287 130 L C 0.306 177.009 176.870 -0.278 0.000 1.072 130 L CA -0.182 54.557 54.840 -0.168 0.000 0.819 130 L CB 0.865 42.903 42.059 -0.034 0.000 1.176 130 L HN 0.638 nan 8.230 nan 0.000 0.435 131 E N 2.678 122.709 120.200 -0.282 0.000 2.151 131 E HA 0.611 4.961 4.350 0.000 0.000 0.275 131 E C -0.031 176.510 176.600 -0.099 0.000 0.936 131 E CA -0.115 56.183 56.400 -0.171 0.000 0.777 131 E CB 1.524 31.144 29.700 -0.134 0.000 1.108 131 E HN 0.714 nan 8.360 nan 0.000 0.401 132 G N 4.358 113.126 108.800 -0.054 0.000 2.707 132 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 132 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 132 G C -2.109 172.693 174.900 -0.162 0.000 1.315 132 G CA -0.389 44.655 45.100 -0.094 0.000 0.832 132 G HN 0.498 nan 8.290 nan 0.000 0.573 133 P HA 0.025 nan 4.420 nan 0.000 0.217 133 P C 0.918 178.113 177.300 -0.176 0.000 1.154 133 P CA 1.096 64.006 63.100 -0.316 0.000 0.841 133 P CB 0.025 31.429 31.700 -0.492 0.000 0.790 134 W N 1.778 123.088 121.300 0.017 0.000 1.242 134 W HA 0.068 4.728 4.660 0.000 0.000 0.504 134 W C 0.656 177.194 176.519 0.032 0.000 0.605 134 W CA 0.330 57.689 57.345 0.024 0.000 2.689 134 W CB -1.665 27.815 29.460 0.033 0.000 0.711 134 W HN 0.025 nan 8.180 nan 0.000 0.274 135 L N 0.314 121.638 121.223 0.168 0.000 2.578 135 L HA 0.430 4.770 4.340 0.000 0.000 0.259 135 L C 0.695 177.635 176.870 0.116 0.000 1.082 135 L CA -0.789 54.135 54.840 0.139 0.000 0.843 135 L CB 0.903 42.996 42.059 0.057 0.000 1.535 135 L HN -0.086 nan 8.230 nan 0.000 0.510 136 N N -0.062 118.703 118.700 0.108 0.000 2.710 136 N HA 0.193 4.933 4.740 0.000 0.000 0.244 136 N C -0.042 175.511 175.510 0.071 0.000 1.321 136 N CA -0.187 52.911 53.050 0.080 0.000 0.758 136 N CB 0.737 39.269 38.487 0.075 0.000 1.284 136 N HN 0.411 nan 8.380 nan 0.000 0.530 137 L N 1.008 122.258 121.223 0.044 0.000 2.253 137 L HA 0.148 4.488 4.340 0.000 0.000 0.205 137 L C 1.483 178.364 176.870 0.019 0.000 1.078 137 L CA 0.937 55.796 54.840 0.032 0.000 0.805 137 L CB -1.281 40.777 42.059 -0.001 0.000 0.963 137 L HN 0.352 nan 8.230 nan 0.000 0.459 146 N N 0.620 119.173 118.700 -0.245 0.000 2.416 146 N HA 0.078 4.818 4.740 0.000 0.000 0.215 146 N C -0.487 175.101 175.510 0.130 0.000 1.208 146 N CA -0.117 52.882 53.050 -0.085 0.000 0.834 146 N CB -0.127 38.320 38.487 -0.067 0.000 1.072 146 N HN 0.050 nan 8.380 nan 0.000 0.472 147 F N 0.234 120.163 119.950 -0.034 0.000 2.421 147 F HA 0.408 4.935 4.527 0.000 0.000 0.337 147 F C 0.266 176.052 175.800 -0.023 0.000 1.105 147 F CA -2.255 55.731 58.000 -0.023 0.000 1.049 147 F CB 1.290 40.283 39.000 -0.011 0.000 1.139 147 F HN -0.163 nan 8.300 nan 0.000 0.479 148 V N 5.795 125.806 119.914 0.161 0.000 2.370 148 V HA 0.521 4.641 4.120 0.000 0.000 0.279 148 V C 0.025 176.170 176.094 0.085 0.000 1.029 148 V CA -0.509 61.843 62.300 0.087 0.000 0.870 148 V CB 0.823 32.673 31.823 0.045 0.000 0.984 148 V HN 0.745 nan 8.190 nan 0.000 0.451 149 R N 4.279 124.842 120.500 0.104 0.000 2.652 149 R HA 0.387 4.727 4.340 0.000 0.000 0.271 149 R C 1.396 177.748 176.300 0.086 0.000 1.129 149 R CA -0.056 56.100 56.100 0.093 0.000 1.200 149 R CB 0.330 30.694 30.300 0.106 0.000 1.146 149 R HN 0.718 nan 8.270 nan 0.000 0.581 150 K N 1.030 121.471 120.400 0.067 0.000 2.025 150 K HA -0.076 4.244 4.320 0.000 0.000 0.207 150 K C -0.916 175.730 176.600 0.076 0.000 1.049 150 K CA 1.461 57.783 56.287 0.059 0.000 0.933 150 K CB -0.660 31.863 32.500 0.039 0.000 0.714 150 K HN 0.498 nan 8.250 nan 0.000 0.438 151 P HA -0.151 nan 4.420 nan 0.000 0.217 151 P C 0.300 177.688 177.300 0.147 0.000 1.150 151 P CA 1.341 64.490 63.100 0.082 0.000 0.832 151 P CB 0.058 31.794 31.700 0.060 0.000 0.787 152 D N 0.729 121.264 120.400 0.226 0.000 2.104 152 D HA -0.149 4.491 4.640 0.000 0.000 0.194 152 D C 2.219 178.711 176.300 0.320 0.000 0.994 152 D CA 1.839 56.079 54.000 0.401 0.000 0.830 152 D CB -0.932 40.059 40.800 0.319 0.000 0.959 152 D HN 0.126 nan 8.370 nan 0.000 0.452 153 A N 1.137 124.070 122.820 0.188 0.000 1.883 153 A HA -0.102 4.218 4.320 0.000 0.000 0.217 153 A C 2.347 180.018 177.584 0.145 0.000 1.186 153 A CA 2.642 54.765 52.037 0.143 0.000 0.624 153 A CB -0.874 18.180 19.000 0.090 0.000 0.822 153 A HN 0.255 nan 8.150 nan 0.000 0.444 154 A N -0.546 122.347 122.820 0.122 0.000 1.877 154 A HA -0.051 4.269 4.320 0.000 0.000 0.216 154 A C 2.163 179.842 177.584 0.158 0.000 1.186 154 A CA 1.606 53.707 52.037 0.106 0.000 0.620 154 A CB -0.585 18.448 19.000 0.055 0.000 0.822 154 A HN 0.459 nan 8.150 nan 0.000 0.443 155 L N 0.269 121.593 121.223 0.168 0.000 1.970 155 L HA -0.155 4.185 4.340 0.000 0.000 0.212 155 L C 2.612 179.665 176.870 0.306 0.000 1.071 155 L CA 2.299 57.263 54.840 0.208 0.000 0.751 155 L CB -1.160 40.951 42.059 0.087 0.000 0.889 155 L HN 0.286 nan 8.230 nan 0.000 0.432 156 V N 0.613 120.741 119.914 0.356 0.000 2.250 156 V HA -0.365 3.755 4.120 0.000 0.000 0.250 156 V C 2.292 178.500 176.094 0.189 0.000 1.060 156 V CA 2.321 64.807 62.300 0.310 0.000 1.030 156 V CB -0.843 31.119 31.823 0.231 0.000 0.643 156 V HN 0.415 nan 8.190 nan 0.000 0.445 157 D N -0.646 119.855 120.400 0.168 0.000 2.123 157 D HA -0.193 4.447 4.640 0.000 0.000 0.196 157 D C 1.815 178.203 176.300 0.145 0.000 0.992 157 D CA 1.461 55.538 54.000 0.128 0.000 0.833 157 D CB -0.365 40.505 40.800 0.116 0.000 0.954 157 D HN 0.473 nan 8.370 nan 0.000 0.455 158 F N 1.199 121.181 119.950 0.054 0.000 2.069 158 F HA -0.145 4.382 4.527 0.000 0.000 0.298 158 F C 1.856 177.682 175.800 0.042 0.000 1.113 158 F CA 1.278 59.300 58.000 0.037 0.000 1.214 158 F CB -0.550 38.463 39.000 0.022 0.000 0.978 158 F HN -0.069 nan 8.300 nan 0.000 0.474 159 L N -0.452 120.656 121.223 -0.192 0.000 2.042 159 L HA -0.327 4.013 4.340 0.000 0.000 0.210 159 L C 2.652 179.402 176.870 -0.201 0.000 1.076 159 L CA 1.666 56.335 54.840 -0.285 0.000 0.749 159 L CB -1.195 40.862 42.059 -0.003 0.000 0.893 159 L HN 0.306 nan 8.230 nan 0.000 0.432 160 C N -0.188 119.067 119.300 -0.075 0.000 2.440 160 C HA -0.110 4.350 4.460 0.000 0.000 0.278 160 C C 2.545 177.490 174.990 -0.075 0.000 1.295 160 C CA 0.384 59.372 59.018 -0.049 0.000 1.738 160 C CB -0.851 26.889 27.740 0.001 0.000 1.987 160 C HN 0.531 nan 8.230 nan 0.000 0.492 161 E N 1.281 121.428 120.200 -0.088 0.000 2.118 161 E HA -0.149 4.201 4.350 0.000 0.000 0.195 161 E C 0.874 177.407 176.600 -0.111 0.000 0.992 161 E CA 0.966 57.326 56.400 -0.067 0.000 0.804 161 E CB -0.202 29.486 29.700 -0.021 0.000 0.741 161 E HN 0.680 nan 8.360 nan 0.000 0.458 162 N N 0.142 118.706 118.700 -0.228 0.000 2.376 162 N HA 0.179 4.919 4.740 0.000 0.000 0.249 162 N C 0.519 175.938 175.510 -0.152 0.000 1.140 162 N CA 0.219 53.146 53.050 -0.205 0.000 0.870 162 N CB 1.057 39.345 38.487 -0.332 0.000 1.124 162 N HN 0.062 nan 8.380 nan 0.000 0.505 163 A N 1.387 124.142 122.820 -0.109 0.000 2.076 163 A HA -0.192 4.128 4.320 0.000 0.000 0.220 163 A C 1.927 179.478 177.584 -0.056 0.000 1.160 163 A CA 1.349 53.342 52.037 -0.073 0.000 0.653 163 A CB -0.184 18.787 19.000 -0.048 0.000 0.801 163 A HN 0.377 nan 8.150 nan 0.000 0.455 164 D N 0.136 120.506 120.400 -0.050 0.000 2.218 164 D HA -0.129 4.511 4.640 0.000 0.000 0.204 164 D C 1.435 177.714 176.300 -0.034 0.000 0.976 164 D CA 1.876 55.855 54.000 -0.035 0.000 0.853 164 D CB -0.581 40.204 40.800 -0.025 0.000 0.939 164 D HN 0.674 nan 8.370 nan 0.000 0.481 165 V N -2.587 117.302 119.914 -0.041 0.000 3.477 165 V HA 0.355 4.475 4.120 0.000 0.000 0.297 165 V C 0.767 176.836 176.094 -0.041 0.000 1.433 165 V CA -0.588 61.693 62.300 -0.032 0.000 1.052 165 V CB -0.216 31.601 31.823 -0.010 0.000 0.895 165 V HN -0.032 nan 8.190 nan 0.000 0.438 166 I N 1.973 122.511 120.570 -0.053 0.000 2.307 166 I HA 0.286 4.456 4.170 0.000 0.000 0.287 166 I C 1.352 177.447 176.117 -0.037 0.000 1.054 166 I CA -0.092 61.182 61.300 -0.043 0.000 1.218 166 I CB 1.437 39.398 38.000 -0.065 0.000 1.398 166 I HN 0.043 nan 8.210 nan 0.000 0.475 167 T N 4.806 119.337 114.554 -0.038 0.000 2.770 167 T HA -0.060 4.290 4.350 0.000 0.000 0.263 167 T C 0.573 175.242 174.700 -0.052 0.000 1.039 167 T CA 1.102 63.168 62.100 -0.058 0.000 1.142 167 T CB 0.004 68.818 68.868 -0.089 0.000 0.868 167 T HN 0.650 nan 8.240 nan 0.000 0.435 168 K N 0.368 120.767 120.400 -0.001 0.000 2.551 168 K HA 0.592 4.912 4.320 0.000 0.000 0.269 168 K C -1.582 175.132 176.600 0.189 0.000 0.949 168 K CA -1.086 55.221 56.287 0.032 0.000 0.849 168 K CB 2.233 34.657 32.500 -0.126 0.000 1.411 168 K HN 0.002 nan 8.250 nan 0.000 0.432 169 V N -1.260 118.755 119.914 0.169 0.000 2.656 169 V HA 0.634 4.754 4.120 0.000 0.000 0.307 169 V C -0.994 175.239 176.094 0.232 0.000 1.051 169 V CA -0.349 62.061 62.300 0.184 0.000 0.893 169 V CB 1.754 33.678 31.823 0.168 0.000 0.999 169 V HN 0.839 nan 8.190 nan 0.000 0.426 170 T N 7.115 121.811 114.554 0.238 0.000 2.767 170 T HA 0.796 5.146 4.350 0.000 0.000 0.284 170 T C -0.485 174.362 174.700 0.245 0.000 0.973 170 T CA -0.226 62.035 62.100 0.268 0.000 0.996 170 T CB 0.878 69.936 68.868 0.316 0.000 0.927 170 T HN 1.123 nan 8.240 nan 0.000 0.456 171 L N 0.507 121.878 121.223 0.247 0.000 2.409 171 L HA 0.999 5.339 4.340 0.000 0.000 0.255 171 L C -0.561 176.425 176.870 0.194 0.000 1.027 171 L CA -1.687 53.314 54.840 0.268 0.000 0.834 171 L CB 1.064 43.321 42.059 0.330 0.000 1.426 171 L HN 0.542 nan 8.230 nan 0.000 0.411 172 A N 1.363 124.292 122.820 0.182 0.000 2.269 172 A HA 0.716 5.036 4.320 0.000 0.000 0.302 172 A C -1.625 175.987 177.584 0.047 0.000 1.266 172 A CA -1.317 50.788 52.037 0.114 0.000 0.894 172 A CB -0.010 19.060 19.000 0.118 0.000 1.147 172 A HN 0.752 nan 8.150 nan 0.000 0.537 173 P HA -0.208 nan 4.420 nan 0.000 0.220 173 P C 0.453 177.709 177.300 -0.072 0.000 1.144 173 P CA 1.443 64.507 63.100 -0.060 0.000 0.800 173 P CB 0.326 31.957 31.700 -0.115 0.000 0.772 174 E N -0.065 120.107 120.200 -0.047 0.000 2.112 174 E HA -0.037 4.313 4.350 0.000 0.000 0.190 174 E C 1.891 178.467 176.600 -0.039 0.000 0.979 174 E CA 0.972 57.343 56.400 -0.049 0.000 0.814 174 E CB -0.903 28.777 29.700 -0.032 0.000 0.762 174 E HN 0.187 nan 8.360 nan 0.000 0.460 175 M N 0.874 120.471 119.600 -0.005 0.000 2.682 175 M HA 0.147 4.627 4.480 0.000 0.000 0.235 175 M C -0.326 175.944 176.300 -0.050 0.000 1.114 175 M CA 0.288 55.602 55.300 0.023 0.000 1.053 175 M CB -0.341 32.327 32.600 0.114 0.000 1.599 175 M HN -0.148 nan 8.290 nan 0.000 0.520 176 V N 0.316 120.144 119.914 -0.144 0.000 2.760 176 V HA 0.421 4.541 4.120 0.000 0.000 0.309 176 V C -2.390 173.562 176.094 -0.235 0.000 1.077 176 V CA -1.707 60.402 62.300 -0.318 0.000 0.910 176 V CB 2.474 34.005 31.823 -0.488 0.000 1.008 176 V HN 0.056 nan 8.190 nan 0.000 0.424 177 P HA 0.225 nan 4.420 nan 0.000 0.269 177 P C 0.535 177.752 177.300 -0.139 0.000 1.215 177 P CA -0.013 63.011 63.100 -0.127 0.000 0.780 177 P CB 0.850 32.505 31.700 -0.074 0.000 0.898 178 A N 2.442 125.212 122.820 -0.083 0.000 1.969 178 A HA -0.169 4.151 4.320 0.000 0.000 0.218 178 A C 1.750 179.298 177.584 -0.060 0.000 1.169 178 A CA 1.251 53.247 52.037 -0.069 0.000 0.635 178 A CB -0.869 18.106 19.000 -0.041 0.000 0.810 178 A HN 0.524 nan 8.150 nan 0.000 0.445 179 E N 0.167 120.340 120.200 -0.045 0.000 2.160 179 E HA -0.128 4.223 4.350 0.000 0.000 0.195 179 E C 2.076 178.642 176.600 -0.056 0.000 0.991 179 E CA 1.265 57.646 56.400 -0.032 0.000 0.810 179 E CB -0.881 28.812 29.700 -0.011 0.000 0.742 179 E HN 0.408 nan 8.360 nan 0.000 0.466 180 V N 1.524 121.368 119.914 -0.116 0.000 2.358 180 V HA -0.199 3.921 4.120 0.000 0.000 0.246 180 V C 2.391 178.399 176.094 -0.142 0.000 1.047 180 V CA 1.241 63.437 62.300 -0.173 0.000 1.035 180 V CB -0.390 31.190 31.823 -0.405 0.000 0.658 180 V HN 0.176 nan 8.190 nan 0.000 0.452 181 I N -0.413 120.077 120.570 -0.133 0.000 2.252 181 I HA -0.198 3.972 4.170 0.000 0.000 0.245 181 I C 2.569 178.674 176.117 -0.019 0.000 1.102 181 I CA 1.379 62.639 61.300 -0.068 0.000 1.385 181 I CB -0.314 37.656 38.000 -0.050 0.000 1.064 181 I HN 0.245 nan 8.210 nan 0.000 0.414 182 S N 0.577 116.266 115.700 -0.018 0.000 2.348 182 S HA -0.191 4.279 4.470 0.000 0.000 0.221 182 S C 1.969 176.572 174.600 0.005 0.000 1.033 182 S CA 1.282 59.482 58.200 0.001 0.000 1.010 182 S CB -0.187 63.013 63.200 0.001 0.000 0.891 182 S HN 0.326 nan 8.310 nan 0.000 0.442 183 K N 0.427 120.826 120.400 -0.000 0.000 2.044 183 K HA -0.126 4.194 4.320 0.000 0.000 0.210 183 K C 1.934 178.544 176.600 0.018 0.000 1.049 183 K CA 1.109 57.402 56.287 0.011 0.000 0.927 183 K CB -0.342 32.167 32.500 0.015 0.000 0.713 183 K HN 0.164 nan 8.250 nan 0.000 0.443 184 L N 0.592 121.828 121.223 0.022 0.000 2.017 184 L HA -0.142 4.198 4.340 0.000 0.000 0.208 184 L C 2.412 179.298 176.870 0.027 0.000 1.073 184 L CA 1.837 56.698 54.840 0.035 0.000 0.745 184 L CB -1.280 40.813 42.059 0.057 0.000 0.894 184 L HN 0.158 nan 8.230 nan 0.000 0.432 185 A N -0.629 122.207 122.820 0.027 0.000 1.972 185 A HA -0.186 4.134 4.320 0.000 0.000 0.219 185 A C 2.062 179.657 177.584 0.019 0.000 1.169 185 A CA 1.629 53.682 52.037 0.028 0.000 0.635 185 A CB -0.525 18.497 19.000 0.036 0.000 0.810 185 A HN 0.534 nan 8.150 nan 0.000 0.446 186 N N 0.281 118.990 118.700 0.016 0.000 2.331 186 N HA -0.022 4.718 4.740 0.000 0.000 0.180 186 N C 1.604 177.118 175.510 0.007 0.000 1.019 186 N CA 1.119 54.176 53.050 0.011 0.000 0.881 186 N CB -0.296 38.197 38.487 0.011 0.000 0.972 186 N HN 0.466 nan 8.380 nan 0.000 0.435 187 A N 0.363 123.187 122.820 0.006 0.000 2.235 187 A HA 0.310 4.630 4.320 0.000 0.000 0.208 187 A C 1.557 179.137 177.584 -0.006 0.000 1.172 187 A CA 0.946 52.982 52.037 -0.001 0.000 0.786 187 A CB -0.419 18.578 19.000 -0.004 0.000 0.804 187 A HN 0.337 nan 8.150 nan 0.000 0.479 188 G N -1.170 107.629 108.800 -0.002 0.000 2.157 188 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 188 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 188 G C 0.134 175.026 174.900 -0.013 0.000 0.979 188 G CA 0.198 45.293 45.100 -0.008 0.000 0.650 188 G HN 0.470 nan 8.290 nan 0.000 0.529 189 I N 0.894 121.460 120.570 -0.006 0.000 2.581 189 I HA 0.344 4.514 4.170 0.000 0.000 0.288 189 I C 0.901 177.018 176.117 -0.000 0.000 1.047 189 I CA -0.856 60.440 61.300 -0.007 0.000 1.374 189 I CB 1.563 39.568 38.000 0.008 0.000 1.423 189 I HN -0.141 nan 8.210 nan 0.000 0.549 190 V N 7.005 126.905 119.914 -0.022 0.000 2.389 190 V HA 0.099 4.219 4.120 0.000 0.000 0.264 190 V C 0.204 176.310 176.094 0.019 0.000 1.049 190 V CA -0.383 61.903 62.300 -0.024 0.000 0.932 190 V CB 1.100 32.850 31.823 -0.122 0.000 1.011 190 V HN 0.363 nan 8.190 nan 0.000 0.475 191 V N 5.016 124.973 119.914 0.072 0.000 2.432 191 V HA 0.420 4.540 4.120 0.000 0.000 0.275 191 V C 0.407 176.602 176.094 0.168 0.000 1.043 191 V CA 0.016 62.385 62.300 0.115 0.000 0.925 191 V CB 1.530 33.419 31.823 0.108 0.000 0.985 191 V HN 0.851 nan 8.190 nan 0.000 0.466 192 S N 3.879 119.695 115.700 0.193 0.000 2.503 192 S HA 0.816 5.286 4.470 0.000 0.000 0.301 192 S C -0.161 174.586 174.600 0.244 0.000 1.087 192 S CA -0.275 58.088 58.200 0.272 0.000 1.042 192 S CB 1.571 64.939 63.200 0.279 0.000 1.043 192 S HN 1.118 nan 8.310 nan 0.000 0.489 193 A N 2.686 125.656 122.820 0.250 0.000 2.301 193 A HA 0.844 5.164 4.320 0.000 0.000 0.298 193 A C 0.518 178.190 177.584 0.147 0.000 1.185 193 A CA 0.005 52.155 52.037 0.188 0.000 0.830 193 A CB 0.146 19.267 19.000 0.203 0.000 1.112 193 A HN 1.457 nan 8.150 nan 0.000 0.508 194 G N 0.338 109.219 108.800 0.133 0.000 2.489 194 G HA2 0.472 4.432 3.960 0.000 0.000 0.291 194 G HA3 0.472 4.432 3.960 0.000 0.000 0.291 194 G C -0.596 174.405 174.900 0.168 0.000 1.487 194 G CA -0.572 44.580 45.100 0.085 0.000 0.795 194 G HN 1.112 nan 8.290 nan 0.000 0.513 195 H N -1.493 117.669 119.070 0.154 0.000 2.604 195 H HA -0.147 4.409 4.556 0.000 0.000 0.321 195 H C 0.525 175.912 175.328 0.098 0.000 1.132 195 H CA 1.616 57.750 56.048 0.143 0.000 1.129 195 H CB -1.204 28.643 29.762 0.141 0.000 1.526 195 H HN 0.883 nan 8.280 nan 0.000 0.415 196 S N -0.207 115.571 115.700 0.130 0.000 2.634 196 S HA 0.437 4.907 4.470 0.000 0.000 0.296 196 S C 0.544 175.171 174.600 0.045 0.000 1.104 196 S CA -0.733 57.518 58.200 0.085 0.000 0.920 196 S CB 2.162 65.398 63.200 0.061 0.000 1.111 196 S HN 0.481 nan 8.310 nan 0.000 0.493 197 N N 1.058 119.771 118.700 0.021 0.000 2.365 197 N HA 0.261 5.001 4.740 0.000 0.000 0.257 197 N C -0.087 175.412 175.510 -0.019 0.000 1.287 197 N CA -0.178 52.868 53.050 -0.007 0.000 0.882 197 N CB 0.890 39.369 38.487 -0.013 0.000 1.250 197 N HN 0.748 nan 8.380 nan 0.000 0.507 198 A N 0.747 123.555 122.820 -0.020 0.000 2.483 198 A HA 0.306 4.626 4.320 0.000 0.000 0.238 198 A C 0.945 178.502 177.584 -0.045 0.000 1.070 198 A CA 0.102 52.113 52.037 -0.043 0.000 0.770 198 A CB 0.038 18.998 19.000 -0.068 0.000 1.008 198 A HN 0.402 nan 8.150 nan 0.000 0.497 199 T N 0.450 114.973 114.554 -0.053 0.000 2.824 199 T HA 0.355 4.705 4.350 0.000 0.000 0.277 199 T C 1.213 175.877 174.700 -0.060 0.000 0.975 199 T CA 0.003 62.077 62.100 -0.043 0.000 0.966 199 T CB 0.542 69.385 68.868 -0.041 0.000 1.054 199 T HN 0.681 nan 8.240 nan 0.000 0.533 200 L N 0.507 121.705 121.223 -0.041 0.000 2.012 200 L HA -0.025 4.315 4.340 0.000 0.000 0.210 200 L C 2.540 179.363 176.870 -0.078 0.000 1.073 200 L CA 1.791 56.603 54.840 -0.047 0.000 0.748 200 L CB -0.584 41.467 42.059 -0.013 0.000 0.891 200 L HN 0.679 nan 8.230 nan 0.000 0.431 201 K N 0.056 120.418 120.400 -0.063 0.000 2.032 201 K HA -0.183 4.137 4.320 0.000 0.000 0.209 201 K C 1.980 178.515 176.600 -0.108 0.000 1.048 201 K CA 1.986 58.231 56.287 -0.070 0.000 0.927 201 K CB -0.302 32.167 32.500 -0.051 0.000 0.712 201 K HN 0.418 nan 8.250 nan 0.000 0.441 202 E N 0.131 120.265 120.200 -0.110 0.000 2.058 202 E HA -0.230 4.120 4.350 0.000 0.000 0.194 202 E C 2.075 178.547 176.600 -0.214 0.000 0.997 202 E CA 1.234 57.555 56.400 -0.132 0.000 0.801 202 E CB -0.212 29.425 29.700 -0.105 0.000 0.746 202 E HN 0.381 nan 8.360 nan 0.000 0.450 203 A N 1.595 124.258 122.820 -0.262 0.000 1.883 203 A HA -0.252 4.068 4.320 0.000 0.000 0.217 203 A C 1.991 179.088 177.584 -0.812 0.000 1.186 203 A CA 1.631 53.365 52.037 -0.504 0.000 0.624 203 A CB -0.378 18.385 19.000 -0.395 0.000 0.822 203 A HN 0.048 nan 8.150 nan 0.000 0.444 204 K N -0.538 119.589 120.400 -0.455 0.000 2.103 204 K HA -0.101 4.219 4.320 0.000 0.000 0.207 204 K C 2.273 178.758 176.600 -0.191 0.000 1.048 204 K CA 1.043 57.168 56.287 -0.269 0.000 0.930 204 K CB -0.312 32.154 32.500 -0.057 0.000 0.716 204 K HN 0.474 nan 8.250 nan 0.000 0.444 205 A N 0.946 123.655 122.820 -0.185 0.000 1.902 205 A HA -0.101 4.219 4.320 0.000 0.000 0.217 205 A C 2.358 179.876 177.584 -0.110 0.000 1.181 205 A CA 1.925 53.895 52.037 -0.112 0.000 0.623 205 A CB -1.003 17.933 19.000 -0.106 0.000 0.818 205 A HN 0.437 nan 8.150 nan 0.000 0.443 206 G N -1.559 107.116 108.800 -0.208 0.000 2.443 206 G HA2 -0.054 3.906 3.960 0.000 0.000 0.219 206 G HA3 -0.054 3.906 3.960 0.000 0.000 0.219 206 G C 1.225 176.141 174.900 0.027 0.000 1.131 206 G CA 0.932 45.952 45.100 -0.134 0.000 0.775 206 G HN 0.390 nan 8.290 nan 0.000 0.547 207 F N 0.951 120.900 119.950 -0.002 0.000 2.163 207 F HA 0.187 4.714 4.527 0.000 0.000 0.297 207 F C 2.748 178.550 175.800 0.003 0.000 1.094 207 F CA 0.410 58.413 58.000 0.005 0.000 1.290 207 F CB -0.660 38.339 39.000 -0.002 0.000 1.017 207 F HN 0.027 nan 8.300 nan 0.000 0.483 208 R N 0.117 120.724 120.500 0.178 0.000 2.120 208 R HA -0.054 4.286 4.340 0.000 0.000 0.234 208 R C 2.164 178.506 176.300 0.069 0.000 1.123 208 R CA 1.086 57.245 56.100 0.097 0.000 0.975 208 R CB -0.650 29.682 30.300 0.054 0.000 0.866 208 R HN 0.220 nan 8.270 nan 0.000 0.446 209 A N -0.223 122.631 122.820 0.056 0.000 2.209 209 A HA 0.132 4.452 4.320 0.000 0.000 0.212 209 A C 1.502 179.114 177.584 0.047 0.000 1.158 209 A CA 1.248 53.305 52.037 0.032 0.000 0.742 209 A CB 0.051 19.051 19.000 0.000 0.000 0.790 209 A HN 0.491 nan 8.150 nan 0.000 0.472 210 G N -1.455 107.396 108.800 0.084 0.000 2.367 210 G HA2 -0.106 3.854 3.960 0.000 0.000 0.181 210 G HA3 -0.106 3.854 3.960 0.000 0.000 0.181 210 G C 0.175 175.145 174.900 0.116 0.000 1.000 210 G CA -0.175 44.974 45.100 0.082 0.000 0.693 210 G HN 0.310 nan 8.290 nan 0.000 0.480 211 I N 2.520 123.194 120.570 0.174 0.000 2.775 211 I HA 0.279 4.449 4.170 0.000 0.000 0.290 211 I C 1.598 177.832 176.117 0.195 0.000 1.203 211 I CA 1.701 63.140 61.300 0.232 0.000 1.433 211 I CB 1.069 39.291 38.000 0.371 0.000 1.354 211 I HN 0.315 nan 8.210 nan 0.000 0.579 212 T N 2.212 116.866 114.554 0.167 0.000 3.332 212 T HA 0.310 4.660 4.350 0.000 0.000 0.304 212 T C -0.362 174.459 174.700 0.202 0.000 0.971 212 T CA -0.341 61.825 62.100 0.110 0.000 0.954 212 T CB -0.090 68.856 68.868 0.130 0.000 1.175 212 T HN 0.339 nan 8.240 nan 0.000 0.519 213 F N 1.270 121.240 119.950 0.034 0.000 2.665 213 F HA 0.715 5.242 4.527 0.000 0.000 0.308 213 F C -1.803 174.030 175.800 0.055 0.000 1.112 213 F CA -1.052 56.972 58.000 0.039 0.000 0.972 213 F CB 1.572 40.586 39.000 0.024 0.000 1.295 213 F HN 0.220 nan 8.300 nan 0.000 0.440 214 A N 2.846 125.597 122.820 -0.114 0.000 2.343 214 A HA 0.662 4.982 4.320 0.000 0.000 0.316 214 A C -0.835 176.761 177.584 0.020 0.000 1.104 214 A CA -0.611 51.443 52.037 0.029 0.000 0.768 214 A CB 1.005 19.976 19.000 -0.047 0.000 1.213 214 A HN 0.662 nan 8.150 nan 0.000 0.456 215 T N 3.026 117.633 114.554 0.089 0.000 2.851 215 T HA 0.399 4.749 4.350 0.000 0.000 0.298 215 T C 0.016 174.520 174.700 -0.327 0.000 0.977 215 T CA 0.711 62.755 62.100 -0.093 0.000 1.126 215 T CB -0.236 68.490 68.868 -0.235 0.000 0.916 215 T HN 1.159 nan 8.240 nan 0.000 0.529 216 H N 0.230 119.364 119.070 0.106 0.000 1.931 216 H HA -0.165 4.391 4.556 0.000 0.000 0.301 216 H C -0.164 175.173 175.328 0.015 0.000 0.787 216 H CA -0.424 55.654 56.048 0.050 0.000 1.003 216 H CB -1.843 27.951 29.762 0.052 0.000 1.514 216 H HN 0.407 nan 8.280 nan 0.000 0.265 217 L N 3.665 124.933 121.223 0.074 0.000 2.593 217 L HA 0.024 4.364 4.340 0.000 0.000 0.287 217 L C 0.766 177.664 176.870 0.046 0.000 1.243 217 L CA 1.092 55.884 54.840 -0.080 0.000 0.890 217 L CB -0.546 41.342 42.059 -0.284 0.000 1.134 217 L HN 0.863 nan 8.230 nan 0.000 0.502 218 Y N 0.467 120.825 120.300 0.098 0.000 4.779 218 Y HA -0.350 4.200 4.550 0.000 0.000 0.284 218 Y C 0.681 176.641 175.900 0.100 0.000 0.973 218 Y CA 1.068 59.222 58.100 0.091 0.000 1.792 218 Y CB -1.504 36.996 38.460 0.067 0.000 1.120 218 Y HN 0.749 nan 8.280 nan 0.000 0.450 219 N N 0.414 119.264 118.700 0.251 0.000 2.399 219 N HA 0.545 5.285 4.740 0.000 0.000 0.295 219 N C 0.439 176.019 175.510 0.116 0.000 1.048 219 N CA 0.092 53.221 53.050 0.132 0.000 0.886 219 N CB 1.549 39.992 38.487 -0.073 0.000 1.185 219 N HN 0.321 nan 8.380 nan 0.000 0.487 220 A N 1.505 124.360 122.820 0.059 0.000 2.832 220 A HA -0.231 4.089 4.320 0.000 0.000 0.280 220 A C -0.221 177.392 177.584 0.047 0.000 1.464 220 A CA 1.190 53.244 52.037 0.028 0.000 0.804 220 A CB -1.892 16.988 19.000 -0.200 0.000 1.020 220 A HN 0.654 nan 8.150 nan 0.000 0.563 221 M N -0.607 119.039 119.600 0.076 0.000 2.658 221 M HA 0.584 5.064 4.480 0.000 0.000 0.295 221 M C -2.412 173.913 176.300 0.042 0.000 1.248 221 M CA -2.089 53.250 55.300 0.065 0.000 0.843 221 M CB 1.790 34.445 32.600 0.092 0.000 1.749 221 M HN 0.198 nan 8.290 nan 0.000 0.464 222 P HA 0.181 nan 4.420 nan 0.000 0.274 222 P C -1.397 175.952 177.300 0.082 0.000 1.256 222 P CA -0.126 62.930 63.100 -0.072 0.000 0.795 222 P CB 0.375 32.038 31.700 -0.063 0.000 1.038 223 Y N -0.584 119.748 120.300 0.053 0.000 2.379 223 Y HA 0.200 4.750 4.550 0.000 0.000 0.337 223 Y C 1.305 177.240 175.900 0.058 0.000 1.238 223 Y CA -0.881 57.252 58.100 0.056 0.000 1.405 223 Y CB 0.341 38.820 38.460 0.032 0.000 1.310 223 Y HN 0.040 nan 8.280 nan 0.000 0.569 224 I N 2.611 123.326 120.570 0.242 0.000 2.325 224 I HA 0.150 4.321 4.170 0.000 0.000 0.291 224 I C 0.255 176.443 176.117 0.119 0.000 1.019 224 I CA -0.193 61.201 61.300 0.155 0.000 1.302 224 I CB 0.941 39.031 38.000 0.149 0.000 1.401 224 I HN 0.653 nan 8.210 nan 0.000 0.485 225 T N 1.264 115.875 114.554 0.095 0.000 2.927 225 T HA 0.445 4.795 4.350 0.000 0.000 0.286 225 T C 1.116 175.846 174.700 0.050 0.000 1.040 225 T CA -0.277 61.865 62.100 0.070 0.000 1.010 225 T CB 1.656 70.566 68.868 0.070 0.000 1.177 225 T HN 0.589 nan 8.240 nan 0.000 0.546 226 G N 0.150 108.972 108.800 0.037 0.000 2.408 226 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 226 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 226 G C 1.581 176.496 174.900 0.026 0.000 1.150 226 G CA 0.040 45.157 45.100 0.028 0.000 0.776 226 G HN 0.606 nan 8.290 nan 0.000 0.542 227 R N 0.947 121.462 120.500 0.025 0.000 2.093 227 R HA 0.046 4.386 4.340 0.000 0.000 0.224 227 R C 0.435 176.746 176.300 0.020 0.000 1.101 227 R CA 0.728 56.839 56.100 0.019 0.000 0.979 227 R CB -0.223 30.088 30.300 0.017 0.000 0.877 227 R HN 0.569 nan 8.270 nan 0.000 0.441 228 E N 0.668 120.884 120.200 0.027 0.000 2.267 228 E HA 0.270 4.620 4.350 0.000 0.000 0.248 228 E C -2.615 174.007 176.600 0.038 0.000 0.899 228 E CA -2.218 54.197 56.400 0.025 0.000 0.764 228 E CB 2.043 31.755 29.700 0.019 0.000 1.227 228 E HN -0.150 nan 8.360 nan 0.000 0.421 229 P HA -0.077 nan 4.420 nan 0.000 0.220 229 P C 0.760 178.092 177.300 0.053 0.000 1.148 229 P CA 2.009 65.138 63.100 0.049 0.000 0.803 229 P CB 0.174 31.898 31.700 0.040 0.000 0.782 230 G N -0.939 107.881 108.800 0.032 0.000 2.750 230 G HA2 -0.284 3.676 3.960 0.000 0.000 0.228 230 G HA3 -0.284 3.676 3.960 0.000 0.000 0.228 230 G C 0.370 175.281 174.900 0.018 0.000 1.367 230 G CA -0.183 44.931 45.100 0.024 0.000 0.871 230 G HN 0.321 nan 8.290 nan 0.000 0.560 231 L N 0.376 121.605 121.223 0.011 0.000 2.017 231 L HA 0.230 4.570 4.340 0.000 0.000 0.208 231 L C 3.277 180.171 176.870 0.041 0.000 1.073 231 L CA 3.444 58.291 54.840 0.011 0.000 0.745 231 L CB -1.162 40.902 42.059 0.009 0.000 0.894 231 L HN 1.617 nan 8.230 nan 0.000 0.432 232 A N -0.488 122.351 122.820 0.031 0.000 1.908 232 A HA -0.143 4.177 4.320 0.000 0.000 0.218 232 A C 2.344 179.925 177.584 -0.005 0.000 1.181 232 A CA 1.779 53.803 52.037 -0.022 0.000 0.627 232 A CB -1.671 17.334 19.000 0.009 0.000 0.818 232 A HN 0.562 nan 8.150 nan 0.000 0.445 233 G N -0.810 108.016 108.800 0.044 0.000 2.422 233 G HA2 0.034 3.994 3.960 0.000 0.000 0.218 233 G HA3 0.034 3.994 3.960 0.000 0.000 0.218 233 G C 1.708 176.637 174.900 0.048 0.000 1.146 233 G CA 1.418 46.547 45.100 0.048 0.000 0.769 233 G HN 0.799 nan 8.290 nan 0.000 0.547 234 A N 0.843 123.705 122.820 0.071 0.000 1.873 234 A HA 0.092 4.412 4.320 0.000 0.000 0.215 234 A C 2.384 180.085 177.584 0.195 0.000 1.186 234 A CA 1.199 53.320 52.037 0.140 0.000 0.616 234 A CB -0.370 18.709 19.000 0.131 0.000 0.823 234 A HN 0.345 nan 8.150 nan 0.000 0.442 235 I N -0.110 120.559 120.570 0.165 0.000 2.163 235 I HA -0.299 3.871 4.170 0.000 0.000 0.243 235 I C 2.357 178.431 176.117 -0.071 0.000 1.085 235 I CA 1.299 62.624 61.300 0.041 0.000 1.347 235 I CB -0.364 37.619 38.000 -0.028 0.000 1.044 235 I HN 0.291 nan 8.210 nan 0.000 0.408 236 L N 0.108 121.295 121.223 -0.061 0.000 2.131 236 L HA -0.240 4.100 4.340 0.000 0.000 0.210 236 L C 2.061 178.901 176.870 -0.049 0.000 1.092 236 L CA 1.483 56.282 54.840 -0.070 0.000 0.759 236 L CB -0.569 41.467 42.059 -0.039 0.000 0.903 236 L HN 0.298 nan 8.230 nan 0.000 0.435 237 D N -0.279 120.112 120.400 -0.014 0.000 2.289 237 D HA -0.122 4.518 4.640 0.000 0.000 0.207 237 D C 0.806 177.090 176.300 -0.026 0.000 0.966 237 D CA 0.255 54.252 54.000 -0.006 0.000 0.868 237 D CB 0.293 41.108 40.800 0.025 0.000 0.943 237 D HN 0.049 nan 8.370 nan 0.000 0.514 238 E N -0.562 119.606 120.200 -0.053 0.000 2.044 238 E HA 0.440 4.790 4.350 0.000 0.000 0.282 238 E C 0.668 177.154 176.600 -0.190 0.000 1.031 238 E CA -0.196 56.133 56.400 -0.119 0.000 0.824 238 E CB 1.002 30.569 29.700 -0.222 0.000 1.076 238 E HN 0.131 nan 8.360 nan 0.000 0.395 239 A N 4.610 127.339 122.820 -0.151 0.000 1.972 239 A HA -0.159 4.161 4.320 0.000 0.000 0.219 239 A C 1.126 178.570 177.584 -0.234 0.000 1.169 239 A CA 1.641 53.573 52.037 -0.175 0.000 0.635 239 A CB -0.222 18.703 19.000 -0.125 0.000 0.810 239 A HN 0.730 nan 8.150 nan 0.000 0.446 240 D N -0.639 119.630 120.400 -0.220 0.000 2.336 240 D HA 0.118 4.758 4.640 0.000 0.000 0.228 240 D C -0.077 176.064 176.300 -0.265 0.000 1.120 240 D CA 0.013 53.882 54.000 -0.219 0.000 0.839 240 D CB 0.055 40.778 40.800 -0.129 0.000 0.932 240 D HN 0.230 nan 8.370 nan 0.000 0.509 241 I N 1.542 121.892 120.570 -0.366 0.000 2.355 241 I HA 0.218 4.388 4.170 0.000 0.000 0.288 241 I C -0.058 175.838 176.117 -0.369 0.000 0.999 241 I CA -1.039 60.030 61.300 -0.385 0.000 1.163 241 I CB 0.353 37.964 38.000 -0.648 0.000 1.316 241 I HN -0.139 nan 8.210 nan 0.000 0.454 242 Y N 5.033 125.152 120.300 -0.303 0.000 2.299 242 Y HA 0.395 4.945 4.550 0.000 0.000 0.335 242 Y C 0.871 176.283 175.900 -0.813 0.000 1.287 242 Y CA 0.203 58.067 58.100 -0.393 0.000 1.424 242 Y CB 1.155 39.517 38.460 -0.163 0.000 1.326 242 Y HN 0.734 nan 8.280 nan 0.000 0.567 243 C N -0.455 118.420 119.300 -0.708 0.000 3.283 243 C HA 0.793 5.253 4.460 0.000 0.000 0.359 243 C C -0.093 174.606 174.990 -0.484 0.000 1.160 243 C CA -0.889 57.578 59.018 -0.917 0.000 1.232 243 C CB 0.701 28.147 27.740 -0.489 0.000 1.571 243 C HN 1.110 nan 8.230 nan 0.000 0.522 244 G N 0.507 109.132 108.800 -0.291 0.000 2.462 244 G HA2 0.765 4.725 3.960 0.000 0.000 0.319 244 G HA3 0.765 4.725 3.960 0.000 0.000 0.319 244 G C -1.344 173.575 174.900 0.032 0.000 1.171 244 G CA -0.675 44.444 45.100 0.032 0.000 0.920 244 G HN 1.385 nan 8.290 nan 0.000 0.499 245 I N -0.294 120.320 120.570 0.074 0.000 2.722 245 I HA 0.397 4.567 4.170 0.000 0.000 0.292 245 I C -0.980 175.186 176.117 0.083 0.000 1.267 245 I CA -1.033 60.321 61.300 0.089 0.000 1.036 245 I CB 2.190 40.237 38.000 0.080 0.000 1.281 245 I HN 0.352 nan 8.210 nan 0.000 0.423 246 I N 7.430 128.045 120.570 0.074 0.000 2.291 246 I HA 0.323 4.493 4.170 0.000 0.000 0.292 246 I C 0.680 176.815 176.117 0.030 0.000 1.064 246 I CA -0.151 61.154 61.300 0.008 0.000 1.269 246 I CB 1.365 39.294 38.000 -0.118 0.000 1.418 246 I HN 0.655 nan 8.210 nan 0.000 0.485 247 A N 5.124 127.968 122.820 0.041 0.000 3.135 247 A HA 0.149 4.469 4.320 0.000 0.000 0.253 247 A C 0.674 178.321 177.584 0.104 0.000 1.638 247 A CA -0.376 51.720 52.037 0.097 0.000 1.295 247 A CB -0.689 18.371 19.000 0.099 0.000 1.106 247 A HN 0.778 nan 8.150 nan 0.000 0.648 248 D N -1.047 119.383 120.400 0.051 0.000 2.431 248 D HA 0.196 4.836 4.640 0.000 0.000 0.213 248 D C 1.068 177.355 176.300 -0.021 0.000 1.130 248 D CA 0.441 54.477 54.000 0.061 0.000 0.834 248 D CB -0.412 40.441 40.800 0.088 0.000 0.985 248 D HN 0.701 nan 8.370 nan 0.000 0.504 249 G N 0.435 109.064 108.800 -0.285 0.000 2.180 249 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 249 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 249 G C 0.564 175.254 174.900 -0.351 0.000 0.989 249 G CA 0.901 45.568 45.100 -0.721 0.000 0.692 249 G HN 0.371 nan 8.290 nan 0.000 0.526 250 L N -2.039 119.090 121.223 -0.156 0.000 2.586 250 L HA 0.394 4.734 4.340 0.000 0.000 0.204 250 L C 2.084 178.873 176.870 -0.136 0.000 1.053 250 L CA 1.676 56.446 54.840 -0.117 0.000 0.856 250 L CB -0.739 41.291 42.059 -0.050 0.000 1.192 250 L HN 0.241 nan 8.230 nan 0.000 0.484 251 H N -1.496 117.516 119.070 -0.096 0.000 2.482 251 H HA 0.323 4.879 4.556 0.000 0.000 0.286 251 H C -0.321 174.964 175.328 -0.073 0.000 1.017 251 H CA 0.390 56.399 56.048 -0.064 0.000 1.322 251 H CB 0.434 30.173 29.762 -0.038 0.000 1.426 251 H HN -0.084 nan 8.280 nan 0.000 0.546 252 V N 1.059 120.973 119.914 -0.000 0.000 2.668 252 V HA 0.056 4.176 4.120 0.000 0.000 0.304 252 V C -0.537 175.428 176.094 -0.215 0.000 1.071 252 V CA -1.348 60.909 62.300 -0.072 0.000 0.894 252 V CB 2.455 34.311 31.823 0.054 0.000 1.008 252 V HN 0.229 nan 8.190 nan 0.000 0.425 253 D N 2.698 122.956 120.400 -0.236 0.000 2.455 253 D HA 0.006 4.646 4.640 0.000 0.000 0.241 253 D C 0.594 176.782 176.300 -0.186 0.000 1.138 253 D CA 0.250 54.098 54.000 -0.254 0.000 0.877 253 D CB 0.979 41.669 40.800 -0.183 0.000 1.187 253 D HN 0.512 nan 8.370 nan 0.000 0.451 254 Y N 2.434 122.706 120.300 -0.047 0.000 2.298 254 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 254 Y C 2.371 178.265 175.900 -0.010 0.000 1.164 254 Y CA 1.216 59.306 58.100 -0.016 0.000 1.229 254 Y CB -0.741 37.714 38.460 -0.008 0.000 0.977 254 Y HN 0.566 nan 8.280 nan 0.000 0.538 255 A N 0.212 123.093 122.820 0.103 0.000 1.933 255 A HA -0.194 4.126 4.320 0.000 0.000 0.218 255 A C 2.162 179.764 177.584 0.029 0.000 1.175 255 A CA 1.763 53.832 52.037 0.053 0.000 0.628 255 A CB -0.578 18.427 19.000 0.009 0.000 0.814 255 A HN 0.405 nan 8.150 nan 0.000 0.444 256 N N 0.043 118.718 118.700 -0.041 0.000 2.244 256 N HA -0.046 4.694 4.740 0.000 0.000 0.183 256 N C 1.611 177.211 175.510 0.148 0.000 1.016 256 N CA 1.148 54.153 53.050 -0.074 0.000 0.866 256 N CB -0.346 37.832 38.487 -0.515 0.000 0.980 256 N HN 0.574 nan 8.380 nan 0.000 0.430 257 I N 0.995 121.651 120.570 0.144 0.000 2.202 257 I HA -0.210 3.960 4.170 0.000 0.000 0.242 257 I C 2.341 178.547 176.117 0.149 0.000 1.091 257 I CA 0.904 62.318 61.300 0.190 0.000 1.368 257 I CB -0.116 38.009 38.000 0.208 0.000 1.058 257 I HN 0.069 nan 8.210 nan 0.000 0.410 258 R N 0.663 121.238 120.500 0.124 0.000 2.083 258 R HA -0.166 4.174 4.340 0.000 0.000 0.237 258 R C 2.096 178.445 176.300 0.081 0.000 1.137 258 R CA 1.579 57.732 56.100 0.089 0.000 0.951 258 R CB -0.475 29.869 30.300 0.073 0.000 0.851 258 R HN 0.399 nan 8.270 nan 0.000 0.434 259 N N 0.630 119.384 118.700 0.091 0.000 2.166 259 N HA -0.126 4.614 4.740 0.000 0.000 0.186 259 N C 1.607 177.173 175.510 0.094 0.000 1.019 259 N CA 1.485 54.588 53.050 0.087 0.000 0.856 259 N CB -0.317 38.229 38.487 0.099 0.000 0.993 259 N HN 0.233 nan 8.380 nan 0.000 0.426 260 A N 1.020 123.921 122.820 0.134 0.000 1.873 260 A HA -0.126 4.194 4.320 0.000 0.000 0.215 260 A C 2.190 179.792 177.584 0.029 0.000 1.186 260 A CA 1.622 53.708 52.037 0.081 0.000 0.616 260 A CB -0.484 18.579 19.000 0.104 0.000 0.823 260 A HN 0.177 nan 8.150 nan 0.000 0.442 261 K N 0.176 120.606 120.400 0.051 0.000 2.044 261 K HA -0.155 4.165 4.320 0.000 0.000 0.210 261 K C 2.122 178.730 176.600 0.014 0.000 1.049 261 K CA 2.003 58.311 56.287 0.034 0.000 0.927 261 K CB -0.347 32.187 32.500 0.057 0.000 0.713 261 K HN 0.451 nan 8.250 nan 0.000 0.443 262 R N -0.362 120.152 120.500 0.023 0.000 2.096 262 R HA -0.032 4.308 4.340 0.000 0.000 0.235 262 R C 2.319 178.614 176.300 -0.009 0.000 1.127 262 R CA 1.539 57.646 56.100 0.012 0.000 0.968 262 R CB -0.253 30.059 30.300 0.021 0.000 0.861 262 R HN 0.227 nan 8.270 nan 0.000 0.440 263 L N 0.196 121.412 121.223 -0.012 0.000 2.209 263 L HA -0.070 4.270 4.340 0.000 0.000 0.207 263 L C 1.784 178.609 176.870 -0.075 0.000 1.094 263 L CA 0.871 55.691 54.840 -0.034 0.000 0.790 263 L CB -0.021 42.024 42.059 -0.022 0.000 0.932 263 L HN -0.004 nan 8.230 nan 0.000 0.447 264 K N 0.028 120.373 120.400 -0.092 0.000 2.367 264 K HA 0.213 4.533 4.320 0.000 0.000 0.194 264 K C 1.298 177.787 176.600 -0.185 0.000 1.027 264 K CA 0.698 56.891 56.287 -0.157 0.000 1.075 264 K CB 0.175 32.570 32.500 -0.174 0.000 0.845 264 K HN 0.251 nan 8.250 nan 0.000 0.529 265 G N 3.399 112.126 108.800 -0.120 0.000 2.685 265 G HA2 -0.399 3.561 3.960 0.000 0.000 0.329 265 G HA3 -0.399 3.561 3.960 0.000 0.000 0.329 265 G C 0.488 175.259 174.900 -0.214 0.000 1.271 265 G CA 1.007 46.036 45.100 -0.118 0.000 1.003 265 G HN 0.453 nan 8.290 nan 0.000 0.549 266 D N 0.899 121.084 120.400 -0.358 0.000 2.324 266 D HA 0.051 4.691 4.640 0.000 0.000 0.235 266 D C 1.336 176.971 176.300 -1.109 0.000 1.095 266 D CA 0.700 54.168 54.000 -0.888 0.000 0.871 266 D CB 0.034 40.479 40.800 -0.591 0.000 0.906 266 D HN 0.403 nan 8.370 nan 0.000 0.522 267 K N 0.238 120.234 120.400 -0.673 0.000 2.397 267 K HA 0.153 4.473 4.320 0.000 0.000 0.202 267 K C 0.137 176.540 176.600 -0.330 0.000 1.022 267 K CA -0.514 55.364 56.287 -0.680 0.000 1.141 267 K CB 0.727 32.789 32.500 -0.729 0.000 0.857 267 K HN 0.164 nan 8.250 nan 0.000 0.514 268 L N 1.267 122.370 121.223 -0.199 0.000 2.272 268 L HA 0.254 4.594 4.340 0.000 0.000 0.289 268 L C -0.850 176.113 176.870 0.155 0.000 1.032 268 L CA -0.343 54.479 54.840 -0.031 0.000 0.810 268 L CB 0.856 42.909 42.059 -0.011 0.000 1.205 268 L HN 0.042 nan 8.230 nan 0.000 0.422 269 C N 5.001 124.384 119.300 0.139 0.000 2.376 269 C HA 0.450 4.910 4.460 0.000 0.000 0.335 269 C C 0.118 175.186 174.990 0.130 0.000 1.229 269 C CA -1.405 57.735 59.018 0.204 0.000 1.867 269 C CB 1.170 29.064 27.740 0.258 0.000 2.319 269 C HN 0.740 nan 8.230 nan 0.000 0.515 270 L N 4.679 125.962 121.223 0.099 0.000 2.319 270 L HA 0.684 5.024 4.340 0.000 0.000 0.280 270 L C -0.260 176.636 176.870 0.044 0.000 1.099 270 L CA 0.300 55.164 54.840 0.040 0.000 0.828 270 L CB 0.743 42.781 42.059 -0.035 0.000 1.150 270 L HN 0.779 nan 8.230 nan 0.000 0.442 271 V N 1.651 121.591 119.914 0.044 0.000 3.130 271 V HA 0.738 4.858 4.120 0.000 0.000 0.310 271 V C -0.378 175.722 176.094 0.009 0.000 1.158 271 V CA -0.421 61.908 62.300 0.047 0.000 1.029 271 V CB 2.065 33.946 31.823 0.098 0.000 1.057 271 V HN 0.812 nan 8.190 nan 0.000 0.436 272 T N -1.494 113.059 114.554 -0.002 0.000 2.934 272 T HA 0.379 4.729 4.350 0.000 0.000 0.328 272 T C -0.278 174.407 174.700 -0.024 0.000 1.068 272 T CA -0.170 61.909 62.100 -0.036 0.000 1.018 272 T CB 0.682 69.520 68.868 -0.050 0.000 1.009 272 T HN 0.798 nan 8.240 nan 0.000 0.471 273 D N 3.297 123.667 120.400 -0.050 0.000 2.813 273 D HA 0.263 4.903 4.640 0.000 0.000 0.248 273 D C 1.030 177.314 176.300 -0.028 0.000 1.254 273 D CA -0.105 53.897 54.000 0.003 0.000 0.921 273 D CB -0.699 40.077 40.800 -0.039 0.000 1.118 273 D HN 0.906 nan 8.370 nan 0.000 0.450 274 A N 0.504 123.294 122.820 -0.049 0.000 2.561 274 A HA 0.395 4.715 4.320 0.000 0.000 0.234 274 A C 0.952 178.447 177.584 -0.148 0.000 1.055 274 A CA 0.258 52.241 52.037 -0.089 0.000 0.756 274 A CB 0.137 19.073 19.000 -0.106 0.000 0.986 274 A HN 0.424 nan 8.150 nan 0.000 0.505 275 T N -1.808 112.625 114.554 -0.201 0.000 2.858 275 T HA 0.650 5.000 4.350 0.000 0.000 0.285 275 T C 1.300 175.722 174.700 -0.464 0.000 1.052 275 T CA -0.036 61.861 62.100 -0.338 0.000 1.009 275 T CB 1.096 69.810 68.868 -0.256 0.000 1.241 275 T HN 1.564 nan 8.240 nan 0.000 0.542 276 A N 1.328 123.726 122.820 -0.705 0.000 1.954 276 A HA -0.060 4.260 4.320 0.000 0.000 0.222 276 A C 0.183 177.374 177.584 -0.656 0.000 1.199 276 A CA 2.139 53.740 52.037 -0.725 0.000 0.657 276 A CB -2.149 16.297 19.000 -0.922 0.000 0.823 276 A HN 0.833 nan 8.150 nan 0.000 0.463 277 P HA -0.143 nan 4.420 nan 0.000 0.222 277 P C 1.522 178.488 177.300 -0.558 0.000 1.147 277 P CA 1.622 64.296 63.100 -0.710 0.000 0.790 277 P CB -0.269 30.823 31.700 -1.013 0.000 0.780 278 A N 1.155 123.736 122.820 -0.399 0.000 1.997 278 A HA -0.214 4.106 4.320 0.000 0.000 0.237 278 A C 2.124 179.586 177.584 -0.205 0.000 1.807 278 A CA 2.576 54.461 52.037 -0.254 0.000 0.863 278 A CB -2.033 16.840 19.000 -0.212 0.000 0.821 278 A HN 0.360 nan 8.150 nan 0.000 0.500 279 G N -1.683 107.008 108.800 -0.182 0.000 3.949 279 G HA2 0.602 4.562 3.960 0.000 0.000 0.295 279 G HA3 0.602 4.562 3.960 0.000 0.000 0.295 279 G C -0.094 174.728 174.900 -0.129 0.000 1.286 279 G CA 1.046 46.070 45.100 -0.127 0.000 1.171 279 G HN 1.126 nan 8.290 nan 0.000 0.586 280 A N 0.699 123.415 122.820 -0.173 0.000 2.507 280 A HA 0.714 5.034 4.320 0.000 0.000 0.284 280 A C 0.099 177.608 177.584 -0.125 0.000 1.281 280 A CA -0.709 51.240 52.037 -0.147 0.000 0.744 280 A CB 0.927 19.819 19.000 -0.180 0.000 1.332 280 A HN 0.250 nan 8.150 nan 0.000 0.454 281 N N 0.547 119.201 118.700 -0.078 0.000 2.480 281 N HA 0.169 4.910 4.740 0.000 0.000 0.281 281 N C -0.264 175.250 175.510 0.006 0.000 1.381 281 N CA -0.079 52.964 53.050 -0.011 0.000 0.903 281 N CB -0.020 38.475 38.487 0.014 0.000 1.274 281 N HN 0.790 nan 8.380 nan 0.000 0.505 282 I N -2.604 117.933 120.570 -0.054 0.000 2.519 282 I HA 0.282 4.452 4.170 0.000 0.000 0.287 282 I C 0.957 177.160 176.117 0.143 0.000 1.047 282 I CA -0.482 60.821 61.300 0.003 0.000 1.381 282 I CB 1.668 39.614 38.000 -0.089 0.000 1.417 282 I HN -0.069 nan 8.210 nan 0.000 0.540 283 E N 3.956 124.264 120.200 0.181 0.000 2.201 283 E HA 0.011 4.361 4.350 0.000 0.000 0.193 283 E C 0.120 176.892 176.600 0.286 0.000 0.957 283 E CA 0.480 57.028 56.400 0.246 0.000 0.858 283 E CB 0.537 30.345 29.700 0.179 0.000 0.816 283 E HN 0.857 nan 8.360 nan 0.000 0.475 284 Q N -0.622 119.317 119.800 0.231 0.000 2.522 284 Q HA 0.403 4.743 4.340 0.000 0.000 0.285 284 Q C -1.613 174.521 176.000 0.224 0.000 0.982 284 Q CA -0.811 55.068 55.803 0.125 0.000 0.805 284 Q CB 1.562 30.245 28.738 -0.091 0.000 1.457 284 Q HN 0.006 nan 8.270 nan 0.000 0.394 285 F N -0.725 119.155 119.950 -0.117 0.000 2.773 285 F HA 0.673 5.200 4.527 0.000 0.000 0.314 285 F C -2.122 173.652 175.800 -0.044 0.000 1.160 285 F CA -1.217 56.746 58.000 -0.061 0.000 0.920 285 F CB 0.503 39.484 39.000 -0.032 0.000 1.323 285 F HN 0.372 nan 8.300 nan 0.000 0.457 286 I N 2.432 123.042 120.570 0.066 0.000 2.428 286 I HA 0.646 4.816 4.170 0.000 0.000 0.296 286 I C -1.049 175.196 176.117 0.213 0.000 0.985 286 I CA -0.550 60.751 61.300 0.001 0.000 1.260 286 I CB 1.471 39.492 38.000 0.035 0.000 1.389 286 I HN 0.634 nan 8.210 nan 0.000 0.484 287 F N 5.737 125.645 119.950 -0.069 0.000 2.911 287 F HA 0.568 5.095 4.527 0.000 0.000 0.349 287 F C 0.131 175.927 175.800 -0.007 0.000 1.222 287 F CA -0.536 57.484 58.000 0.034 0.000 1.164 287 F CB 0.909 39.993 39.000 0.141 0.000 1.454 287 F HN 0.729 nan 8.300 nan 0.000 0.616 288 A N 3.451 126.035 122.820 -0.394 0.000 2.969 288 A HA 0.234 4.554 4.320 0.000 0.000 0.252 288 A C 2.151 179.580 177.584 -0.258 0.000 1.377 288 A CA 1.755 53.508 52.037 -0.474 0.000 0.859 288 A CB -2.164 16.325 19.000 -0.852 0.000 1.077 288 A HN 2.876 nan 8.150 nan 0.000 0.671 289 G N -1.579 107.130 108.800 -0.150 0.000 2.284 289 G HA2 -0.331 3.629 3.960 0.000 0.000 0.247 289 G HA3 -0.331 3.629 3.960 0.000 0.000 0.247 289 G C 0.290 175.128 174.900 -0.102 0.000 1.012 289 G CA 1.496 46.534 45.100 -0.105 0.000 0.618 289 G HN 1.441 nan 8.290 nan 0.000 0.521 290 K N 1.189 121.507 120.400 -0.137 0.000 2.185 290 K HA 0.528 4.848 4.320 0.000 0.000 0.271 290 K C -0.358 176.155 176.600 -0.146 0.000 1.013 290 K CA 0.082 56.297 56.287 -0.119 0.000 0.943 290 K CB 0.488 32.914 32.500 -0.124 0.000 0.998 290 K HN 0.066 nan 8.250 nan 0.000 0.468 291 T N 4.382 118.845 114.554 -0.153 0.000 2.733 291 T HA 0.379 4.729 4.350 0.000 0.000 0.294 291 T C -0.185 174.275 174.700 -0.401 0.000 0.956 291 T CA -0.433 61.499 62.100 -0.280 0.000 0.987 291 T CB 0.092 68.816 68.868 -0.241 0.000 0.920 291 T HN 0.369 nan 8.240 nan 0.000 0.470 292 I N 3.419 123.610 120.570 -0.631 0.000 2.460 292 I HA 0.457 4.627 4.170 0.000 0.000 0.298 292 I C -0.897 174.835 176.117 -0.642 0.000 0.989 292 I CA -1.064 59.882 61.300 -0.590 0.000 1.173 292 I CB 1.340 38.903 38.000 -0.728 0.000 1.338 292 I HN 0.530 nan 8.210 nan 0.000 0.456 293 Y N 4.225 124.497 120.300 -0.047 0.000 2.409 293 Y HA 0.354 4.904 4.550 0.000 0.000 0.339 293 Y C -0.627 175.400 175.900 0.210 0.000 1.033 293 Y CA -0.775 57.377 58.100 0.087 0.000 1.094 293 Y CB 1.133 39.620 38.460 0.044 0.000 1.210 293 Y HN 0.375 nan 8.280 nan 0.000 0.456 294 Y N 4.216 124.686 120.300 0.283 0.000 2.717 294 Y HA 0.532 5.083 4.550 0.000 0.000 0.329 294 Y C -0.753 175.245 175.900 0.164 0.000 1.017 294 Y CA -1.158 57.076 58.100 0.222 0.000 1.275 294 Y CB 0.204 38.788 38.460 0.207 0.000 1.109 294 Y HN 0.539 nan 8.280 nan 0.000 0.511 295 R N 4.851 125.270 120.500 -0.135 0.000 2.435 295 R HA 0.324 4.664 4.340 0.000 0.000 0.308 295 R C -0.643 175.514 176.300 -0.238 0.000 0.975 295 R CA -0.639 55.366 56.100 -0.158 0.000 0.867 295 R CB 0.831 31.111 30.300 -0.035 0.000 1.171 295 R HN 0.747 nan 8.270 nan 0.000 0.470 296 N N 1.529 120.049 118.700 -0.300 0.000 2.924 296 N HA -0.132 4.608 4.740 0.000 0.000 0.246 296 N C 0.470 175.809 175.510 -0.286 0.000 1.120 296 N CA 0.957 53.874 53.050 -0.221 0.000 0.691 296 N CB -1.064 37.347 38.487 -0.127 0.000 1.036 296 N HN 1.105 nan 8.380 nan 0.000 0.557 297 G N -0.415 108.035 108.800 -0.585 0.000 2.296 297 G HA2 -0.273 3.687 3.960 0.000 0.000 0.282 297 G HA3 -0.273 3.687 3.960 0.000 0.000 0.282 297 G C -0.133 174.680 174.900 -0.144 0.000 1.014 297 G CA 0.875 45.730 45.100 -0.408 0.000 0.812 297 G HN 0.542 nan 8.290 nan 0.000 0.508 298 L N 0.564 121.649 121.223 -0.230 0.000 2.415 298 L HA 0.595 4.935 4.340 0.000 0.000 0.268 298 L C 0.372 177.287 176.870 0.074 0.000 0.984 298 L CA -1.099 53.730 54.840 -0.019 0.000 0.853 298 L CB 1.007 43.035 42.059 -0.052 0.000 1.215 298 L HN 0.159 nan 8.230 nan 0.000 0.419 299 C N 5.331 124.768 119.300 0.228 0.000 2.610 299 C HA 0.545 5.005 4.460 0.000 0.000 0.382 299 C C 0.683 175.781 174.990 0.180 0.000 1.287 299 C CA -0.529 58.665 59.018 0.293 0.000 1.640 299 C CB -1.481 26.479 27.740 0.367 0.000 2.335 299 C HN 0.604 nan 8.230 nan 0.000 0.577 300 V N 1.880 121.896 119.914 0.170 0.000 3.141 300 V HA 0.845 4.965 4.120 0.000 0.000 0.312 300 V C -0.520 175.687 176.094 0.190 0.000 1.157 300 V CA -0.806 61.571 62.300 0.128 0.000 1.041 300 V CB 2.029 33.895 31.823 0.072 0.000 1.071 300 V HN 0.651 nan 8.190 nan 0.000 0.441 301 D N -0.061 120.428 120.400 0.148 0.000 2.588 301 D HA 0.281 4.921 4.640 0.000 0.000 0.268 301 D C 1.132 177.551 176.300 0.198 0.000 1.176 301 D CA 0.069 54.184 54.000 0.193 0.000 1.080 301 D CB 0.396 41.248 40.800 0.087 0.000 1.186 301 D HN 0.680 nan 8.370 nan 0.000 0.619 302 E N 0.362 120.690 120.200 0.213 0.000 2.097 302 E HA -0.267 4.083 4.350 0.000 0.000 0.196 302 E C 0.953 177.554 176.600 0.001 0.000 1.000 302 E CA 1.225 57.684 56.400 0.098 0.000 0.804 302 E CB -0.664 29.099 29.700 0.104 0.000 0.740 302 E HN 0.453 nan 8.360 nan 0.000 0.454 303 N N 0.908 119.619 118.700 0.018 0.000 2.396 303 N HA -0.032 4.708 4.740 0.000 0.000 0.180 303 N C 1.274 176.776 175.510 -0.014 0.000 1.028 303 N CA 1.497 54.545 53.050 -0.002 0.000 0.893 303 N CB 0.371 38.862 38.487 0.006 0.000 0.967 303 N HN 0.533 nan 8.380 nan 0.000 0.440 304 G N 0.156 108.952 108.800 -0.007 0.000 2.148 304 G HA2 -0.211 3.749 3.960 0.000 0.000 0.203 304 G HA3 -0.211 3.749 3.960 0.000 0.000 0.203 304 G C -0.029 174.867 174.900 -0.008 0.000 0.993 304 G CA 0.111 45.201 45.100 -0.017 0.000 0.661 304 G HN 0.292 nan 8.290 nan 0.000 0.518 305 T N 1.231 115.789 114.554 0.008 0.000 2.909 305 T HA 0.550 4.900 4.350 0.000 0.000 0.289 305 T C 0.454 175.160 174.700 0.011 0.000 1.005 305 T CA -0.429 61.674 62.100 0.004 0.000 1.084 305 T CB 1.963 70.839 68.868 0.014 0.000 0.975 305 T HN 0.356 nan 8.240 nan 0.000 0.509 306 L N 2.718 123.927 121.223 -0.022 0.000 2.513 306 L HA 0.194 4.534 4.340 0.000 0.000 0.272 306 L C 1.085 177.979 176.870 0.040 0.000 1.187 306 L CA 0.790 55.604 54.840 -0.043 0.000 0.895 306 L CB 0.973 42.915 42.059 -0.195 0.000 1.147 306 L HN 0.736 nan 8.230 nan 0.000 0.483 307 S N 2.123 117.892 115.700 0.116 0.000 2.846 307 S HA 0.631 5.101 4.470 0.000 0.000 0.249 307 S C 0.018 174.812 174.600 0.323 0.000 1.028 307 S CA 0.229 58.544 58.200 0.191 0.000 1.043 307 S CB -0.404 62.882 63.200 0.144 0.000 0.990 307 S HN 1.128 nan 8.310 nan 0.000 0.564 308 G N 0.586 109.597 108.800 0.351 0.000 2.356 308 G HA2 0.343 4.303 3.960 0.000 0.000 0.288 308 G HA3 0.343 4.303 3.960 0.000 0.000 0.288 308 G C -1.047 174.071 174.900 0.363 0.000 1.302 308 G CA -0.040 45.275 45.100 0.358 0.000 0.887 308 G HN 0.983 nan 8.290 nan 0.000 0.521 309 S N -2.020 113.806 115.700 0.210 0.000 2.667 309 S HA 0.813 5.283 4.470 0.000 0.000 0.292 309 S C 0.371 175.032 174.600 0.101 0.000 1.126 309 S CA 0.476 58.796 58.200 0.201 0.000 0.881 309 S CB 1.804 65.046 63.200 0.070 0.000 1.132 309 S HN 2.106 nan 8.310 nan 0.000 0.492 310 S N 0.233 116.002 115.700 0.115 0.000 2.754 310 S HA 0.316 4.786 4.470 0.000 0.000 0.247 310 S C 0.042 174.646 174.600 0.007 0.000 1.031 310 S CA -0.580 57.633 58.200 0.021 0.000 1.014 310 S CB -0.316 62.946 63.200 0.103 0.000 0.918 310 S HN 0.714 nan 8.310 nan 0.000 0.519 311 L N 3.930 125.159 121.223 0.010 0.000 2.410 311 L HA 0.357 4.697 4.340 0.000 0.000 0.273 311 L C 0.291 177.132 176.870 -0.047 0.000 1.152 311 L CA 0.413 55.248 54.840 -0.009 0.000 0.855 311 L CB 1.188 43.240 42.059 -0.011 0.000 1.129 311 L HN 0.502 nan 8.230 nan 0.000 0.463 312 T N 1.451 115.974 114.554 -0.052 0.000 2.952 312 T HA 0.290 4.640 4.350 0.000 0.000 0.286 312 T C 1.311 175.950 174.700 -0.101 0.000 1.024 312 T CA -0.954 61.107 62.100 -0.065 0.000 1.029 312 T CB 1.645 70.487 68.868 -0.043 0.000 1.094 312 T HN 0.505 nan 8.240 nan 0.000 0.515 313 M N 0.783 120.314 119.600 -0.115 0.000 2.117 313 M HA -0.028 4.452 4.480 0.000 0.000 0.262 313 M C 2.132 178.160 176.300 -0.453 0.000 1.065 313 M CA 1.586 56.723 55.300 -0.271 0.000 1.114 313 M CB -1.293 31.155 32.600 -0.253 0.000 1.361 313 M HN 0.752 nan 8.290 nan 0.000 0.408 314 I N -0.306 120.091 120.570 -0.289 0.000 2.286 314 I HA -0.181 3.989 4.170 0.000 0.000 0.248 314 I C 1.975 177.914 176.117 -0.297 0.000 1.115 314 I CA 1.401 62.522 61.300 -0.298 0.000 1.392 314 I CB -1.260 36.714 38.000 -0.043 0.000 1.065 314 I HN 0.275 nan 8.210 nan 0.000 0.418 315 E N 1.423 121.513 120.200 -0.184 0.000 2.110 315 E HA -0.127 4.223 4.350 0.000 0.000 0.193 315 E C 2.450 178.935 176.600 -0.192 0.000 0.988 315 E CA 1.157 57.467 56.400 -0.149 0.000 0.804 315 E CB -0.473 29.189 29.700 -0.063 0.000 0.745 315 E HN 0.684 nan 8.360 nan 0.000 0.458 316 G N 0.826 109.502 108.800 -0.208 0.000 2.402 316 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 316 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 316 G C 1.743 176.478 174.900 -0.274 0.000 1.162 316 G CA 0.604 45.592 45.100 -0.187 0.000 0.777 316 G HN 0.114 nan 8.290 nan 0.000 0.539 317 V N 0.778 120.434 119.914 -0.429 0.000 2.295 317 V HA -0.168 3.952 4.120 0.000 0.000 0.246 317 V C 2.789 178.497 176.094 -0.643 0.000 1.049 317 V CA 2.120 64.124 62.300 -0.494 0.000 1.024 317 V CB -0.486 30.980 31.823 -0.595 0.000 0.648 317 V HN 0.395 nan 8.190 nan 0.000 0.447 318 R N 0.418 120.388 120.500 -0.884 0.000 2.080 318 R HA -0.207 4.133 4.340 0.000 0.000 0.236 318 R C 2.200 178.165 176.300 -0.557 0.000 1.137 318 R CA 2.177 57.587 56.100 -1.151 0.000 0.943 318 R CB -0.370 29.437 30.300 -0.823 0.000 0.846 318 R HN 0.514 nan 8.270 nan 0.000 0.431 319 N N 0.783 119.308 118.700 -0.293 0.000 2.149 319 N HA -0.153 4.587 4.740 0.000 0.000 0.188 319 N C 1.814 177.226 175.510 -0.163 0.000 1.019 319 N CA 1.100 54.101 53.050 -0.082 0.000 0.857 319 N CB -0.228 38.328 38.487 0.115 0.000 0.997 319 N HN 0.292 nan 8.380 nan 0.000 0.426 320 L N -0.147 120.976 121.223 -0.167 0.000 2.156 320 L HA -0.031 4.309 4.340 0.000 0.000 0.208 320 L C 1.953 178.730 176.870 -0.154 0.000 1.095 320 L CA 0.465 55.232 54.840 -0.121 0.000 0.770 320 L CB -0.061 41.948 42.059 -0.084 0.000 0.914 320 L HN -0.010 nan 8.230 nan 0.000 0.439 321 V N 0.331 120.118 119.914 -0.211 0.000 2.407 321 V HA -0.197 3.923 4.120 0.000 0.000 0.245 321 V C 2.154 178.143 176.094 -0.175 0.000 1.041 321 V CA 1.830 64.046 62.300 -0.140 0.000 1.040 321 V CB -0.324 31.463 31.823 -0.061 0.000 0.671 321 V HN 0.605 nan 8.190 nan 0.000 0.455 322 E N -1.734 118.280 120.200 -0.310 0.000 2.474 322 E HA -0.042 4.308 4.350 0.000 0.000 0.195 322 E C 1.254 177.454 176.600 -0.666 0.000 1.039 322 E CA 0.338 56.481 56.400 -0.429 0.000 0.881 322 E CB 0.060 29.481 29.700 -0.466 0.000 0.970 322 E HN 0.663 nan 8.360 nan 0.000 0.486 323 H N -1.160 117.704 119.070 -0.343 0.000 3.643 323 H HA 0.262 4.818 4.556 0.000 0.000 0.256 323 H C 0.699 175.751 175.328 -0.460 0.000 1.107 323 H CA -0.040 55.685 56.048 -0.539 0.000 1.175 323 H CB 0.785 29.852 29.762 -1.158 0.000 1.519 323 H HN 0.234 nan 8.280 nan 0.000 0.565 324 C N 0.238 119.419 119.300 -0.199 0.000 3.336 324 C HA 0.398 4.858 4.460 0.000 0.000 0.291 324 C C 1.654 176.623 174.990 -0.035 0.000 1.363 324 C CA 0.363 59.338 59.018 -0.072 0.000 1.737 324 C CB -0.150 27.583 27.740 -0.011 0.000 2.274 324 C HN 0.756 nan 8.230 nan 0.000 0.663 325 G N 2.138 110.902 108.800 -0.059 0.000 2.305 325 G HA2 -0.260 3.700 3.960 0.000 0.000 0.287 325 G HA3 -0.260 3.700 3.960 0.000 0.000 0.287 325 G C -0.188 174.707 174.900 -0.008 0.000 1.036 325 G CA 0.165 45.247 45.100 -0.030 0.000 0.887 325 G HN 0.640 nan 8.290 nan 0.000 0.505 326 I N 0.662 121.226 120.570 -0.011 0.000 2.359 326 I HA 0.559 4.729 4.170 0.000 0.000 0.294 326 I C 1.069 177.195 176.117 0.016 0.000 0.987 326 I CA -0.715 60.593 61.300 0.012 0.000 1.225 326 I CB 1.636 39.646 38.000 0.017 0.000 1.366 326 I HN 0.301 nan 8.210 nan 0.000 0.466 327 A N 5.053 127.894 122.820 0.035 0.000 2.520 327 A HA 0.013 4.333 4.320 0.000 0.000 0.235 327 A C 1.016 178.631 177.584 0.053 0.000 1.065 327 A CA -0.220 51.846 52.037 0.049 0.000 0.764 327 A CB 0.222 19.264 19.000 0.069 0.000 1.002 327 A HN 0.825 nan 8.150 nan 0.000 0.502 328 L N 1.409 122.679 121.223 0.079 0.000 2.079 328 L HA -0.164 4.176 4.340 0.000 0.000 0.210 328 L C 1.523 178.411 176.870 0.030 0.000 1.081 328 L CA 2.743 57.649 54.840 0.110 0.000 0.752 328 L CB -0.874 41.299 42.059 0.189 0.000 0.896 328 L HN 0.805 nan 8.230 nan 0.000 0.433 329 D N -0.518 119.936 120.400 0.089 0.000 2.092 329 D HA -0.192 4.448 4.640 0.000 0.000 0.193 329 D C 2.093 178.320 176.300 -0.120 0.000 0.994 329 D CA 1.422 55.391 54.000 -0.051 0.000 0.828 329 D CB -0.292 40.653 40.800 0.242 0.000 0.963 329 D HN 0.372 nan 8.370 nan 0.000 0.450 330 E N 0.352 120.559 120.200 0.012 0.000 2.072 330 E HA -0.080 4.270 4.350 0.000 0.000 0.191 330 E C 2.418 178.999 176.600 -0.031 0.000 0.985 330 E CA 0.234 56.654 56.400 0.034 0.000 0.801 330 E CB -0.259 29.500 29.700 0.097 0.000 0.750 330 E HN 0.128 nan 8.360 nan 0.000 0.452 331 V N 1.467 121.357 119.914 -0.040 0.000 2.252 331 V HA -0.277 3.843 4.120 0.000 0.000 0.249 331 V C 2.502 178.532 176.094 -0.108 0.000 1.056 331 V CA 1.413 63.675 62.300 -0.062 0.000 1.022 331 V CB -0.516 31.264 31.823 -0.071 0.000 0.641 331 V HN 0.204 nan 8.190 nan 0.000 0.445 332 L N -0.246 120.879 121.223 -0.163 0.000 2.079 332 L HA -0.158 4.182 4.340 0.000 0.000 0.210 332 L C 2.558 179.401 176.870 -0.046 0.000 1.081 332 L CA 1.813 56.574 54.840 -0.131 0.000 0.752 332 L CB -1.045 40.696 42.059 -0.530 0.000 0.896 332 L HN 0.296 nan 8.230 nan 0.000 0.433 333 R N -1.509 118.894 120.500 -0.162 0.000 2.115 333 R HA -0.083 4.257 4.340 0.000 0.000 0.230 333 R C 2.115 178.036 176.300 -0.631 0.000 1.111 333 R CA 1.158 56.996 56.100 -0.438 0.000 0.976 333 R CB -0.296 29.551 30.300 -0.756 0.000 0.870 333 R HN 0.355 nan 8.270 nan 0.000 0.445 334 M N -0.322 119.096 119.600 -0.303 0.000 2.460 334 M HA -0.031 4.449 4.480 0.000 0.000 0.263 334 M C 1.800 178.122 176.300 0.035 0.000 1.071 334 M CA 1.123 56.435 55.300 0.021 0.000 1.096 334 M CB 0.243 32.903 32.600 0.099 0.000 1.408 334 M HN 0.143 nan 8.290 nan 0.000 0.463 335 A N -0.750 122.065 122.820 -0.008 0.000 2.390 335 A HA 0.150 4.470 4.320 0.000 0.000 0.232 335 A C 1.614 179.303 177.584 0.176 0.000 1.233 335 A CA 0.809 52.870 52.037 0.040 0.000 0.907 335 A CB -0.216 18.706 19.000 -0.130 0.000 0.967 335 A HN 0.479 nan 8.150 nan 0.000 0.512 336 T N -3.989 110.633 114.554 0.114 0.000 3.451 336 T HA 0.107 4.457 4.350 0.000 0.000 0.201 336 T C 1.499 176.228 174.700 0.049 0.000 0.965 336 T CA 0.616 62.784 62.100 0.113 0.000 1.088 336 T CB -0.833 68.117 68.868 0.137 0.000 1.251 336 T HN 0.171 nan 8.240 nan 0.000 0.325 337 L N 0.930 122.135 121.223 -0.029 0.000 2.012 337 L HA 0.038 4.378 4.340 0.000 0.000 0.210 337 L C 2.425 179.406 176.870 0.185 0.000 1.073 337 L CA 2.003 56.841 54.840 -0.003 0.000 0.748 337 L CB -1.267 40.728 42.059 -0.106 0.000 0.891 337 L HN 0.422 nan 8.230 nan 0.000 0.431 338 Y N -0.108 120.270 120.300 0.131 0.000 2.114 338 Y HA -0.057 4.493 4.550 0.000 0.000 0.284 338 Y C 0.007 175.992 175.900 0.142 0.000 1.143 338 Y CA 0.664 58.882 58.100 0.197 0.000 1.135 338 Y CB -2.662 35.923 38.460 0.209 0.000 0.980 338 Y HN 0.270 nan 8.280 nan 0.000 0.499 339 P HA -0.179 nan 4.420 nan 0.000 0.215 339 P C 1.659 178.991 177.300 0.053 0.000 1.157 339 P CA 2.540 65.739 63.100 0.165 0.000 0.868 339 P CB -0.167 31.617 31.700 0.139 0.000 0.788 340 A N -0.290 122.565 122.820 0.059 0.000 1.873 340 A HA -0.284 4.036 4.320 0.000 0.000 0.218 340 A C 2.363 179.930 177.584 -0.028 0.000 1.193 340 A CA 2.272 54.317 52.037 0.013 0.000 0.629 340 A CB -1.375 17.642 19.000 0.028 0.000 0.826 340 A HN 0.006 nan 8.150 nan 0.000 0.447 341 R N -0.681 119.821 120.500 0.004 0.000 2.105 341 R HA -0.080 4.260 4.340 0.000 0.000 0.239 341 R C 2.347 178.436 176.300 -0.351 0.000 1.135 341 R CA 1.465 57.531 56.100 -0.056 0.000 0.967 341 R CB -0.484 29.896 30.300 0.133 0.000 0.861 341 R HN 0.531 nan 8.270 nan 0.000 0.442 342 A N 0.757 123.249 122.820 -0.546 0.000 1.969 342 A HA -0.088 4.232 4.320 0.000 0.000 0.218 342 A C 1.858 179.246 177.584 -0.326 0.000 1.169 342 A CA 1.471 53.067 52.037 -0.736 0.000 0.635 342 A CB -0.544 18.267 19.000 -0.316 0.000 0.810 342 A HN 0.511 nan 8.150 nan 0.000 0.445 343 I N -4.835 115.604 120.570 -0.218 0.000 3.914 343 I HA 0.498 4.668 4.170 0.000 0.000 0.333 343 I C 0.987 177.032 176.117 -0.119 0.000 1.449 343 I CA 0.347 61.541 61.300 -0.177 0.000 1.135 343 I CB -0.315 37.581 38.000 -0.175 0.000 1.073 343 I HN 0.299 nan 8.210 nan 0.000 0.401 344 G N 2.600 111.334 108.800 -0.110 0.000 2.221 344 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 344 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 344 G C 0.548 175.421 174.900 -0.045 0.000 1.041 344 G CA 0.492 45.552 45.100 -0.066 0.000 0.807 344 G HN 0.977 nan 8.290 nan 0.000 0.502 345 V N -2.223 117.665 119.914 -0.043 0.000 3.276 345 V HA 0.404 4.524 4.120 0.000 0.000 0.319 345 V C 1.918 178.004 176.094 -0.014 0.000 1.427 345 V CA 1.051 63.334 62.300 -0.028 0.000 1.102 345 V CB 0.711 32.515 31.823 -0.032 0.000 1.020 345 V HN 0.470 nan 8.190 nan 0.000 0.456 346 E N 3.833 124.028 120.200 -0.008 0.000 2.130 346 E HA -0.309 4.041 4.350 0.000 0.000 0.196 346 E C 1.573 178.178 176.600 0.008 0.000 0.998 346 E CA 2.198 58.604 56.400 0.009 0.000 0.806 346 E CB -0.375 29.343 29.700 0.030 0.000 0.738 346 E HN 0.924 nan 8.360 nan 0.000 0.459 347 K N 0.852 121.255 120.400 0.005 0.000 2.790 347 K HA 0.102 4.422 4.320 0.000 0.000 0.229 347 K C 1.555 178.153 176.600 -0.003 0.000 1.040 347 K CA 0.081 56.370 56.287 0.004 0.000 1.211 347 K CB 0.168 32.671 32.500 0.005 0.000 1.002 347 K HN 0.142 nan 8.250 nan 0.000 0.479 348 R N -0.053 120.444 120.500 -0.006 0.000 2.624 348 R HA 0.131 4.471 4.340 0.000 0.000 0.176 348 R C 0.400 176.693 176.300 -0.012 0.000 0.956 348 R CA -0.080 56.014 56.100 -0.010 0.000 1.723 348 R CB 0.362 30.656 30.300 -0.010 0.000 1.693 348 R HN 0.358 nan 8.270 nan 0.000 0.520 349 L N -0.255 120.961 121.223 -0.011 0.000 3.227 349 L HA 0.403 4.743 4.340 0.000 0.000 0.287 349 L C 1.739 178.602 176.870 -0.012 0.000 1.161 349 L CA 0.655 55.489 54.840 -0.010 0.000 1.048 349 L CB 1.214 43.271 42.059 -0.003 0.000 1.541 349 L HN 0.300 nan 8.230 nan 0.000 0.590 350 G N 0.492 109.285 108.800 -0.012 0.000 2.448 350 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 350 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 350 G C 0.770 175.630 174.900 -0.067 0.000 1.127 350 G CA 1.484 46.573 45.100 -0.019 0.000 0.766 350 G HN 0.385 nan 8.290 nan 0.000 0.552 351 T N -3.301 111.202 114.554 -0.084 0.000 2.696 351 T HA 0.596 4.946 4.350 0.000 0.000 0.291 351 T C -1.167 173.462 174.700 -0.118 0.000 1.095 351 T CA -0.898 61.113 62.100 -0.148 0.000 1.026 351 T CB 1.859 70.612 68.868 -0.191 0.000 1.390 351 T HN -0.185 nan 8.240 nan 0.000 0.513 352 L N 1.745 122.875 121.223 -0.156 0.000 2.314 352 L HA 0.800 5.140 4.340 0.000 0.000 0.275 352 L C 0.125 176.937 176.870 -0.096 0.000 1.068 352 L CA -0.126 54.642 54.840 -0.120 0.000 0.894 352 L CB -0.422 41.551 42.059 -0.142 0.000 1.275 352 L HN 1.108 nan 8.230 nan 0.000 0.432 353 A N 2.429 125.210 122.820 -0.066 0.000 2.606 353 A HA 0.868 5.188 4.320 0.000 0.000 0.293 353 A C -0.447 177.114 177.584 -0.037 0.000 1.082 353 A CA -0.387 51.623 52.037 -0.045 0.000 0.685 353 A CB 0.931 19.915 19.000 -0.027 0.000 1.284 353 A HN 0.608 nan 8.150 nan 0.000 0.408 354 A N 0.002 122.804 122.820 -0.031 0.000 2.580 354 A HA 0.460 4.780 4.320 0.000 0.000 0.244 354 A C 1.710 179.280 177.584 -0.025 0.000 1.045 354 A CA 1.516 53.536 52.037 -0.029 0.000 0.761 354 A CB -0.859 18.127 19.000 -0.023 0.000 0.962 354 A HN 2.885 nan 8.150 nan 0.000 0.512 355 G N 2.083 110.867 108.800 -0.027 0.000 2.317 355 G HA2 -0.222 3.738 3.960 0.000 0.000 0.227 355 G HA3 -0.222 3.738 3.960 0.000 0.000 0.227 355 G C 0.493 175.380 174.900 -0.022 0.000 1.042 355 G CA 0.370 45.456 45.100 -0.022 0.000 0.623 355 G HN 0.807 nan 8.290 nan 0.000 0.509 356 K N 1.188 121.573 120.400 -0.025 0.000 2.414 356 K HA 0.409 4.729 4.320 0.000 0.000 0.272 356 K C 0.994 177.578 176.600 -0.027 0.000 0.993 356 K CA -0.234 56.038 56.287 -0.025 0.000 0.964 356 K CB 1.309 33.790 32.500 -0.032 0.000 0.925 356 K HN 0.215 nan 8.250 nan 0.000 0.487 357 V N 1.735 121.636 119.914 -0.020 0.000 2.788 357 V HA -0.066 4.054 4.120 0.000 0.000 0.307 357 V C 0.749 176.830 176.094 -0.022 0.000 1.069 357 V CA 0.104 62.394 62.300 -0.017 0.000 1.173 357 V CB 0.890 32.708 31.823 -0.008 0.000 0.925 357 V HN 0.819 nan 8.190 nan 0.000 0.492 358 A N 5.030 127.838 122.820 -0.020 0.000 3.004 358 A HA 0.376 4.696 4.320 0.000 0.000 0.286 358 A C 0.180 177.759 177.584 -0.008 0.000 1.632 358 A CA -0.277 51.745 52.037 -0.024 0.000 1.339 358 A CB -0.894 18.088 19.000 -0.030 0.000 1.136 358 A HN 0.759 nan 8.150 nan 0.000 0.577 359 N N 1.142 119.834 118.700 -0.014 0.000 2.476 359 N HA 0.682 5.422 4.740 0.000 0.000 0.257 359 N C -1.028 174.463 175.510 -0.032 0.000 0.970 359 N CA -0.091 52.953 53.050 -0.011 0.000 0.938 359 N CB 1.337 39.822 38.487 -0.004 0.000 1.144 359 N HN 0.393 nan 8.380 nan 0.000 0.500 360 L N 0.037 121.240 121.223 -0.032 0.000 2.359 360 L HA 0.731 5.071 4.340 0.000 0.000 0.256 360 L C 0.286 177.113 176.870 -0.072 0.000 1.026 360 L CA -0.711 54.097 54.840 -0.054 0.000 0.828 360 L CB 2.146 44.188 42.059 -0.028 0.000 1.406 360 L HN 0.266 nan 8.230 nan 0.000 0.413 361 T N -0.071 114.421 114.554 -0.102 0.000 2.923 361 T HA 0.890 5.240 4.350 0.000 0.000 0.311 361 T C -1.874 172.830 174.700 0.007 0.000 1.183 361 T CA -0.234 61.812 62.100 -0.091 0.000 1.020 361 T CB 1.558 70.245 68.868 -0.303 0.000 1.165 361 T HN 0.913 nan 8.240 nan 0.000 0.482 362 A N 3.499 126.360 122.820 0.069 0.000 2.393 362 A HA 0.920 5.240 4.320 0.000 0.000 0.306 362 A C -1.233 176.434 177.584 0.138 0.000 1.050 362 A CA -0.784 51.268 52.037 0.025 0.000 0.724 362 A CB 0.784 19.770 19.000 -0.023 0.000 1.248 362 A HN 1.021 nan 8.150 nan 0.000 0.424 363 F N -0.389 119.589 119.950 0.047 0.000 2.626 363 F HA 0.794 5.321 4.527 0.000 0.000 0.311 363 F C 0.248 176.044 175.800 -0.007 0.000 1.088 363 F CA -0.506 57.525 58.000 0.052 0.000 0.949 363 F CB 1.028 40.110 39.000 0.136 0.000 1.322 363 F HN 0.610 nan 8.300 nan 0.000 0.461 364 T N -1.659 112.963 114.554 0.113 0.000 2.828 364 T HA 0.354 4.704 4.350 0.000 0.000 0.290 364 T C -2.158 172.500 174.700 -0.069 0.000 1.019 364 T CA -1.613 60.474 62.100 -0.021 0.000 1.031 364 T CB 1.208 70.082 68.868 0.010 0.000 1.001 364 T HN 0.481 nan 8.240 nan 0.000 0.531 365 P HA -0.078 nan 4.420 nan 0.000 0.219 365 P C 0.918 177.976 177.300 -0.402 0.000 1.146 365 P CA 0.984 63.909 63.100 -0.292 0.000 0.808 365 P CB -0.044 31.544 31.700 -0.187 0.000 0.779 366 D N -1.984 118.308 120.400 -0.179 0.000 2.319 366 D HA -0.019 4.621 4.640 0.000 0.000 0.230 366 D C -0.154 176.215 176.300 0.114 0.000 1.094 366 D CA -0.282 53.696 54.000 -0.037 0.000 0.856 366 D CB -0.636 40.181 40.800 0.030 0.000 0.915 366 D HN 0.127 nan 8.370 nan 0.000 0.517 367 F N 0.465 120.516 119.950 0.169 0.000 3.056 367 F HA -0.216 4.311 4.527 0.000 0.000 0.301 367 F C -0.014 175.857 175.800 0.118 0.000 0.907 367 F CA 0.306 58.389 58.000 0.139 0.000 1.113 367 F CB -2.209 36.788 39.000 -0.005 0.000 1.123 367 F HN -0.010 nan 8.300 nan 0.000 0.661 368 K N 0.975 121.532 120.400 0.261 0.000 2.274 368 K HA 0.550 4.870 4.320 0.000 0.000 0.262 368 K C 0.146 176.887 176.600 0.235 0.000 0.961 368 K CA -1.087 55.320 56.287 0.200 0.000 0.833 368 K CB 1.925 34.503 32.500 0.130 0.000 1.102 368 K HN -0.058 nan 8.250 nan 0.000 0.436 369 I N 3.885 124.582 120.570 0.211 0.000 2.581 369 I HA -0.086 4.084 4.170 0.000 0.000 0.285 369 I C 1.758 177.957 176.117 0.138 0.000 1.129 369 I CA 0.749 62.175 61.300 0.211 0.000 1.397 369 I CB 0.265 38.363 38.000 0.162 0.000 1.399 369 I HN 0.835 nan 8.210 nan 0.000 0.537 370 T N 3.388 118.016 114.554 0.124 0.000 3.040 370 T HA 0.129 4.479 4.350 0.000 0.000 0.252 370 T C 0.479 175.211 174.700 0.052 0.000 1.064 370 T CA 0.083 62.224 62.100 0.069 0.000 1.110 370 T CB 0.330 69.223 68.868 0.042 0.000 0.921 370 T HN 0.676 nan 8.240 nan 0.000 0.480 371 K N -0.398 120.037 120.400 0.060 0.000 2.598 371 K HA 0.585 4.905 4.320 0.000 0.000 0.271 371 K C -1.822 174.801 176.600 0.038 0.000 0.947 371 K CA -0.869 55.442 56.287 0.041 0.000 0.854 371 K CB 1.509 34.026 32.500 0.029 0.000 1.401 371 K HN -0.123 nan 8.250 nan 0.000 0.415 372 T N 2.164 116.735 114.554 0.027 0.000 2.886 372 T HA 0.554 4.904 4.350 0.000 0.000 0.292 372 T C -0.834 173.878 174.700 0.019 0.000 1.012 372 T CA -0.692 61.416 62.100 0.013 0.000 0.982 372 T CB 0.734 69.610 68.868 0.013 0.000 1.018 372 T HN 0.493 nan 8.240 nan 0.000 0.451 373 I N 2.824 123.404 120.570 0.017 0.000 2.447 373 I HA 0.496 4.667 4.170 0.000 0.000 0.287 373 I C -0.840 175.293 176.117 0.027 0.000 1.023 373 I CA -1.028 60.294 61.300 0.036 0.000 1.083 373 I CB 2.002 40.040 38.000 0.064 0.000 1.245 373 I HN 0.261 nan 8.210 nan 0.000 0.434 374 V N 6.228 126.162 119.914 0.034 0.000 2.409 374 V HA 0.359 4.479 4.120 0.000 0.000 0.291 374 V C 0.283 176.399 176.094 0.038 0.000 1.020 374 V CA -0.656 61.664 62.300 0.033 0.000 0.848 374 V CB 1.289 33.134 31.823 0.037 0.000 0.990 374 V HN 0.881 nan 8.190 nan 0.000 0.430 375 N N 4.037 122.756 118.700 0.031 0.000 2.735 375 N HA -0.213 4.528 4.740 0.000 0.000 0.248 375 N C 1.201 176.738 175.510 0.045 0.000 1.083 375 N CA 1.419 54.487 53.050 0.030 0.000 0.703 375 N CB -0.977 37.527 38.487 0.028 0.000 1.005 375 N HN 1.528 nan 8.380 nan 0.000 0.550 376 G N -0.941 107.895 108.800 0.059 0.000 2.184 376 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 376 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 376 G C -0.073 174.928 174.900 0.169 0.000 0.975 376 G CA 0.546 45.716 45.100 0.116 0.000 0.642 376 G HN 0.628 nan 8.290 nan 0.000 0.536 377 N N 0.669 119.426 118.700 0.095 0.000 2.408 377 N HA 0.465 5.205 4.740 0.000 0.000 0.280 377 N C -0.378 175.159 175.510 0.044 0.000 1.002 377 N CA -0.602 52.485 53.050 0.062 0.000 0.907 377 N CB 1.367 39.877 38.487 0.038 0.000 1.161 377 N HN 0.347 nan 8.380 nan 0.000 0.488 378 E N 1.688 121.898 120.200 0.017 0.000 2.417 378 E HA 0.003 4.353 4.350 0.000 0.000 0.261 378 E C -0.127 176.476 176.600 0.005 0.000 1.000 378 E CA 0.071 56.475 56.400 0.006 0.000 0.919 378 E CB 0.834 30.515 29.700 -0.031 0.000 0.955 378 E HN 0.379 nan 8.360 nan 0.000 0.455 379 V N 4.763 124.683 119.914 0.012 0.000 3.451 379 V HA 0.287 4.407 4.120 0.000 0.000 0.288 379 V C -0.752 175.347 176.094 0.009 0.000 1.502 379 V CA 0.071 62.377 62.300 0.010 0.000 1.026 379 V CB 0.993 32.825 31.823 0.015 0.000 0.840 379 V HN 0.447 nan 8.190 nan 0.000 0.437 380 V N 0.664 120.585 119.914 0.012 0.000 2.668 380 V HA 0.582 4.702 4.120 0.000 0.000 0.304 380 V C -0.658 175.445 176.094 0.015 0.000 1.071 380 V CA -0.188 62.121 62.300 0.015 0.000 0.894 380 V CB 2.125 33.962 31.823 0.023 0.000 1.008 380 V HN 0.340 nan 8.190 nan 0.000 0.425 381 T N 5.188 119.749 114.554 0.012 0.000 2.881 381 T HA 0.684 5.034 4.350 0.000 0.000 0.291 381 T C -0.865 173.844 174.700 0.015 0.000 0.990 381 T CA -0.616 61.490 62.100 0.010 0.000 0.976 381 T CB 1.700 70.567 68.868 -0.001 0.000 0.970 381 T HN 0.580 nan 8.240 nan 0.000 0.438 382 Q N 0.000 119.812 119.800 0.021 0.000 2.315 382 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 382 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 382 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481