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 3fky_1_F DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.009 0.000 0.893 21 R CA 0.000 56.107 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.009 0.000 0.687 22 G N 0.253 109.060 108.800 0.011 0.000 2.268 22 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.240 22 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.240 22 G C 0.270 175.175 174.900 0.009 0.000 1.010 22 G CA 0.279 45.384 45.100 0.009 0.000 0.618 22 G HN 0.364 nan 8.290 nan 0.000 0.516 23 R N -0.324 120.182 120.500 0.010 0.000 2.553 23 R HA 0.743 5.082 4.340 -0.002 0.000 0.263 23 R C -0.198 176.114 176.300 0.019 0.000 1.066 23 R CA -0.666 55.439 56.100 0.008 0.000 1.135 23 R CB 0.695 30.997 30.300 0.003 0.000 1.148 23 R HN 0.145 nan 8.270 nan 0.000 0.558 24 I N 1.589 122.170 120.570 0.018 0.000 2.569 24 I HA 0.377 4.546 4.170 -0.002 0.000 0.296 24 I C -0.308 175.835 176.117 0.043 0.000 1.028 24 I CA -0.977 60.344 61.300 0.035 0.000 1.082 24 I CB 1.918 39.936 38.000 0.030 0.000 1.264 24 I HN 0.472 nan 8.210 nan 0.000 0.429 25 I N 4.519 125.133 120.570 0.073 0.000 2.354 25 I HA 0.573 4.742 4.170 -0.002 0.000 0.292 25 I C 0.118 176.316 176.117 0.135 0.000 0.989 25 I CA -0.698 60.658 61.300 0.093 0.000 1.188 25 I CB 1.750 39.814 38.000 0.106 0.000 1.342 25 I HN 0.597 nan 8.210 nan 0.000 0.457 26 A N 4.957 127.869 122.820 0.153 0.000 2.273 26 A HA 0.544 4.863 4.320 -0.002 0.000 0.315 26 A C -0.490 177.304 177.584 0.350 0.000 1.256 26 A CA -0.482 51.696 52.037 0.234 0.000 0.851 26 A CB 0.864 20.014 19.000 0.249 0.000 1.172 26 A HN 0.689 nan 8.150 nan 0.000 0.508 27 E N 1.907 122.306 120.200 0.331 0.000 2.130 27 E HA 0.427 4.776 4.350 -0.002 0.000 0.284 27 E C -1.571 175.263 176.600 0.390 0.000 1.018 27 E CA -0.068 56.545 56.400 0.355 0.000 0.817 27 E CB 0.193 30.053 29.700 0.267 0.000 1.078 27 E HN 0.481 nan 8.360 nan 0.000 0.396 28 Y N 3.170 123.652 120.300 0.303 0.000 2.365 28 Y HA 0.309 4.857 4.550 -0.002 0.000 0.340 28 Y C -0.127 175.893 175.900 0.200 0.000 1.016 28 Y CA -0.654 57.639 58.100 0.322 0.000 1.196 28 Y CB 0.995 39.781 38.460 0.543 0.000 1.167 28 Y HN 0.236 nan 8.280 nan 0.000 0.509 29 V N 5.053 125.040 119.914 0.121 0.000 2.459 29 V HA 0.474 4.593 4.120 -0.002 0.000 0.295 29 V C -0.672 175.464 176.094 0.070 0.000 1.029 29 V CA -0.975 61.237 62.300 -0.147 0.000 0.874 29 V CB 0.833 32.352 31.823 -0.507 0.000 0.985 29 V HN 0.841 nan 8.190 nan 0.000 0.438 30 W N 4.215 125.364 121.300 -0.252 0.000 3.038 30 W HA 0.864 5.523 4.660 -0.002 0.000 0.347 30 W C -1.680 174.614 176.519 -0.375 0.000 1.219 30 W CA -1.221 55.958 57.345 -0.278 0.000 1.142 30 W CB 1.009 30.322 29.460 -0.244 0.000 1.484 30 W HN 0.357 nan 8.180 nan 0.000 0.586 31 I N 3.207 123.660 120.570 -0.196 0.000 2.359 31 I HA 0.214 4.383 4.170 -0.002 0.000 0.294 31 I C -0.015 175.975 176.117 -0.212 0.000 0.987 31 I CA -0.708 60.328 61.300 -0.439 0.000 1.225 31 I CB 0.989 38.587 38.000 -0.669 0.000 1.366 31 I HN 0.520 nan 8.210 nan 0.000 0.466 32 D N 4.271 124.469 120.400 -0.338 0.000 2.567 32 D HA 0.197 4.836 4.640 -0.002 0.000 0.275 32 D C 0.954 176.896 176.300 -0.598 0.000 1.195 32 D CA -0.660 53.157 54.000 -0.304 0.000 1.087 32 D CB 0.801 41.413 40.800 -0.313 0.000 1.165 32 D HN 0.559 nan 8.370 nan 0.000 0.609 33 G N -1.738 106.606 108.800 -0.759 0.000 3.141 33 G HA2 0.201 4.160 3.960 -0.002 0.000 0.218 33 G HA3 0.201 4.160 3.960 -0.002 0.000 0.218 33 G C 0.707 175.124 174.900 -0.805 0.000 1.170 33 G CA 0.817 45.001 45.100 -1.528 0.000 0.769 33 G HN 0.761 nan 8.290 nan 0.000 0.546 34 T N -3.687 110.587 114.554 -0.466 0.000 2.708 34 T HA 0.533 4.882 4.350 -0.002 0.000 0.256 34 T C 1.270 175.857 174.700 -0.188 0.000 0.946 34 T CA 0.229 62.186 62.100 -0.238 0.000 1.039 34 T CB 1.514 70.285 68.868 -0.161 0.000 1.557 34 T HN 0.061 nan 8.240 nan 0.000 0.576 35 G N 0.499 109.252 108.800 -0.077 0.000 3.518 35 G HA2 0.378 4.337 3.960 -0.002 0.000 0.273 35 G HA3 0.378 4.337 3.960 -0.002 0.000 0.273 35 G C -0.289 174.620 174.900 0.015 0.000 1.199 35 G CA -0.575 44.528 45.100 0.004 0.000 0.899 35 G HN 0.663 nan 8.290 nan 0.000 0.533 36 N N -0.632 117.999 118.700 -0.115 0.000 2.453 36 N HA 0.607 5.346 4.740 -0.002 0.000 0.290 36 N C -0.682 174.654 175.510 -0.290 0.000 1.250 36 N CA -0.828 52.119 53.050 -0.171 0.000 0.815 36 N CB 1.713 40.059 38.487 -0.235 0.000 1.381 36 N HN -0.211 nan 8.380 nan 0.000 0.510 37 L N 1.032 122.072 121.223 -0.304 0.000 2.421 37 L HA 0.520 4.859 4.340 -0.002 0.000 0.263 37 L C 0.395 176.933 176.870 -0.554 0.000 1.122 37 L CA -0.072 54.536 54.840 -0.388 0.000 0.804 37 L CB 0.281 42.256 42.059 -0.139 0.000 1.150 37 L HN 0.502 nan 8.230 nan 0.000 0.457 38 R N 0.850 120.798 120.500 -0.920 0.000 2.837 38 R HA 0.716 5.055 4.340 -0.002 0.000 0.271 38 R C -0.832 174.690 176.300 -1.296 0.000 0.993 38 R CA -0.627 54.785 56.100 -1.147 0.000 0.931 38 R CB 2.260 31.606 30.300 -1.590 0.000 1.206 38 R HN 0.792 nan 8.270 nan 0.000 0.474 39 S N 0.199 115.395 115.700 -0.840 0.000 2.570 39 S HA 0.682 5.151 4.470 -0.002 0.000 0.270 39 S C -1.253 173.277 174.600 -0.117 0.000 1.149 39 S CA -0.972 56.963 58.200 -0.441 0.000 0.837 39 S CB 2.667 65.757 63.200 -0.182 0.000 1.124 39 S HN 0.632 nan 8.310 nan 0.000 0.465 40 K N 0.344 120.824 120.400 0.134 0.000 2.533 40 K HA 0.799 5.118 4.320 -0.002 0.000 0.272 40 K C -0.384 176.441 176.600 0.375 0.000 0.985 40 K CA -1.156 55.240 56.287 0.183 0.000 0.876 40 K CB 1.567 34.114 32.500 0.078 0.000 1.452 40 K HN 0.877 nan 8.250 nan 0.000 0.439 41 G N 0.842 109.861 108.800 0.364 0.000 2.453 41 G HA2 0.691 4.650 3.960 -0.002 0.000 0.323 41 G HA3 0.691 4.650 3.960 -0.002 0.000 0.323 41 G C -1.219 173.860 174.900 0.299 0.000 1.198 41 G CA -1.072 44.240 45.100 0.354 0.000 0.959 41 G HN 0.735 nan 8.290 nan 0.000 0.482 42 R N -0.305 120.252 120.500 0.096 0.000 2.673 42 R HA 0.622 4.961 4.340 -0.002 0.000 0.281 42 R C -0.991 175.261 176.300 -0.080 0.000 0.991 42 R CA -0.743 55.277 56.100 -0.132 0.000 0.896 42 R CB 1.258 31.155 30.300 -0.672 0.000 1.201 42 R HN 0.360 nan 8.270 nan 0.000 0.457 43 T N 3.523 118.033 114.554 -0.074 0.000 2.884 43 T HA 0.322 4.671 4.350 -0.002 0.000 0.298 43 T C 0.137 174.789 174.700 -0.081 0.000 0.998 43 T CA -0.282 61.790 62.100 -0.046 0.000 1.124 43 T CB 0.475 69.326 68.868 -0.029 0.000 0.931 43 T HN 0.287 nan 8.240 nan 0.000 0.531 44 L N 2.893 124.087 121.223 -0.049 0.000 2.354 44 L HA 0.458 4.797 4.340 -0.002 0.000 0.269 44 L C 1.273 178.121 176.870 -0.036 0.000 1.005 44 L CA -1.180 53.626 54.840 -0.057 0.000 0.819 44 L CB 1.734 43.765 42.059 -0.047 0.000 1.311 44 L HN 0.471 nan 8.230 nan 0.000 0.423 45 K N 1.200 121.576 120.400 -0.041 0.000 2.211 45 K HA -0.048 4.271 4.320 -0.002 0.000 0.203 45 K C 0.357 176.945 176.600 -0.019 0.000 1.050 45 K CA 1.118 57.388 56.287 -0.029 0.000 0.945 45 K CB 0.066 32.547 32.500 -0.031 0.000 0.732 45 K HN 0.518 nan 8.250 nan 0.000 0.451 46 K N 0.445 120.833 120.400 -0.021 0.000 2.508 46 K HA 0.191 4.510 4.320 -0.002 0.000 0.260 46 K C -0.772 175.821 176.600 -0.012 0.000 0.949 46 K CA -0.789 55.490 56.287 -0.014 0.000 0.834 46 K CB 2.176 34.666 32.500 -0.017 0.000 1.365 46 K HN -0.206 nan 8.250 nan 0.000 0.437 47 R N 2.897 123.397 120.500 -0.000 0.000 2.638 47 R HA -0.002 4.337 4.340 -0.002 0.000 0.268 47 R C -0.302 175.993 176.300 -0.009 0.000 1.006 47 R CA 0.045 56.150 56.100 0.009 0.000 1.088 47 R CB 0.247 30.559 30.300 0.020 0.000 0.950 47 R HN 0.454 nan 8.270 nan 0.000 0.419 48 I N 4.126 124.686 120.570 -0.017 0.000 2.385 48 I HA 0.093 4.262 4.170 -0.002 0.000 0.294 48 I C 1.277 177.390 176.117 -0.006 0.000 0.988 48 I CA 0.020 61.271 61.300 -0.083 0.000 1.265 48 I CB 1.589 39.435 38.000 -0.258 0.000 1.388 48 I HN 0.828 nan 8.210 nan 0.000 0.480 49 T N -0.105 114.443 114.554 -0.010 0.000 3.058 49 T HA 0.221 4.570 4.350 -0.002 0.000 0.278 49 T C 0.349 175.109 174.700 0.100 0.000 0.974 49 T CA -0.177 61.965 62.100 0.070 0.000 0.893 49 T CB 0.140 69.030 68.868 0.038 0.000 1.138 49 T HN 0.613 nan 8.240 nan 0.000 0.529 50 S N 0.204 115.920 115.700 0.027 0.000 2.552 50 S HA 0.462 4.931 4.470 -0.002 0.000 0.272 50 S C 0.601 175.170 174.600 -0.052 0.000 1.150 50 S CA -0.962 57.284 58.200 0.077 0.000 0.849 50 S CB 0.456 63.685 63.200 0.048 0.000 1.113 50 S HN 0.144 nan 8.310 nan 0.000 0.458 51 I N 0.819 121.429 120.570 0.066 0.000 2.399 51 I HA -0.173 3.996 4.170 -0.002 0.000 0.254 51 I C 1.549 177.629 176.117 -0.063 0.000 1.146 51 I CA 1.319 62.607 61.300 -0.020 0.000 1.412 51 I CB -0.714 37.339 38.000 0.089 0.000 1.076 51 I HN 0.630 nan 8.210 nan 0.000 0.432 52 D N 1.175 121.556 120.400 -0.032 0.000 2.218 52 D HA -0.179 4.459 4.640 -0.002 0.000 0.204 52 D C 2.191 178.461 176.300 -0.049 0.000 0.976 52 D CA 1.201 55.183 54.000 -0.029 0.000 0.853 52 D CB -0.177 40.614 40.800 -0.015 0.000 0.939 52 D HN 0.571 nan 8.370 nan 0.000 0.481 53 Q N -0.180 119.571 119.800 -0.082 0.000 2.311 53 Q HA 0.080 4.419 4.340 -0.002 0.000 0.203 53 Q C 0.537 176.484 176.000 -0.088 0.000 0.954 53 Q CA 0.160 55.912 55.803 -0.085 0.000 0.885 53 Q CB 0.297 28.974 28.738 -0.101 0.000 0.963 53 Q HN 0.261 nan 8.270 nan 0.000 0.471 54 L N 3.765 124.923 121.223 -0.109 0.000 2.361 54 L HA 0.198 4.537 4.340 -0.002 0.000 0.278 54 L C -1.920 174.964 176.870 0.022 0.000 1.113 54 L CA -1.791 53.014 54.840 -0.058 0.000 0.849 54 L CB 0.075 42.064 42.059 -0.117 0.000 1.155 54 L HN -0.018 nan 8.230 nan 0.000 0.452 55 P HA 0.103 nan 4.420 nan 0.000 0.274 55 P C -0.360 177.031 177.300 0.151 0.000 1.231 55 P CA -0.431 62.696 63.100 0.045 0.000 0.790 55 P CB 0.885 32.553 31.700 -0.052 0.000 0.951 56 E N 0.185 120.462 120.200 0.129 0.000 2.428 56 E HA 0.125 4.474 4.350 -0.002 0.000 0.257 56 E C -0.754 176.012 176.600 0.277 0.000 1.197 56 E CA 0.340 56.869 56.400 0.215 0.000 0.974 56 E CB 0.358 30.158 29.700 0.166 0.000 0.976 56 E HN 0.424 nan 8.360 nan 0.000 0.463 57 W N 0.798 122.141 121.300 0.071 0.000 2.874 57 W HA 0.273 4.932 4.660 -0.002 0.000 0.403 57 W C -1.420 175.028 176.519 -0.119 0.000 1.144 57 W CA -0.446 56.849 57.345 -0.082 0.000 1.175 57 W CB 0.585 29.867 29.460 -0.296 0.000 1.483 57 W HN 0.688 nan 8.180 nan 0.000 0.591 58 N N 0.605 119.118 118.700 -0.312 0.000 3.106 58 N HA 0.621 5.360 4.740 -0.002 0.000 0.253 58 N C -1.479 173.640 175.510 -0.651 0.000 1.506 58 N CA -0.377 52.328 53.050 -0.575 0.000 0.876 58 N CB 2.631 40.658 38.487 -0.767 0.000 1.452 58 N HN 0.443 nan 8.380 nan 0.000 0.542 59 F N -2.212 117.318 119.950 -0.699 0.000 2.877 59 F HA 0.461 4.987 4.527 -0.001 0.000 0.319 59 F C -1.478 174.106 175.800 -0.360 0.000 1.174 59 F CA -1.082 56.590 58.000 -0.547 0.000 0.903 59 F CB 0.756 39.390 39.000 -0.610 0.000 1.357 59 F HN 0.291 nan 8.300 nan 0.000 0.472 60 D N 0.935 121.304 120.400 -0.050 0.000 2.422 60 D HA 0.267 4.906 4.640 -0.002 0.000 0.227 60 D C 1.253 177.556 176.300 0.006 0.000 1.190 60 D CA 0.225 54.163 54.000 -0.102 0.000 0.905 60 D CB 1.093 41.882 40.800 -0.018 0.000 1.034 60 D HN 0.876 nan 8.370 nan 0.000 0.507 61 G N 2.297 110.936 108.800 -0.268 0.000 2.501 61 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.220 61 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.220 61 G C 1.423 176.344 174.900 0.034 0.000 1.114 61 G CA 1.005 46.059 45.100 -0.077 0.000 0.757 61 G HN 0.536 nan 8.290 nan 0.000 0.559 62 S N -0.106 115.586 115.700 -0.015 0.000 2.461 62 S HA 0.044 4.513 4.470 -0.002 0.000 0.228 62 S C 2.103 176.715 174.600 0.020 0.000 1.005 62 S CA 1.218 59.414 58.200 -0.008 0.000 0.942 62 S CB -0.046 63.135 63.200 -0.032 0.000 0.776 62 S HN 0.137 nan 8.310 nan 0.000 0.514 63 S N 1.368 117.098 115.700 0.050 0.000 2.593 63 S HA 0.101 4.570 4.470 -0.002 0.000 0.217 63 S C 1.364 175.989 174.600 0.041 0.000 0.966 63 S CA 0.746 58.971 58.200 0.043 0.000 0.914 63 S CB 0.164 63.393 63.200 0.049 0.000 0.776 63 S HN 0.907 nan 8.310 nan 0.000 0.523 64 T N -1.507 113.094 114.554 0.078 0.000 3.170 64 T HA 0.270 4.619 4.350 -0.002 0.000 0.288 64 T C 0.220 174.901 174.700 -0.030 0.000 0.992 64 T CA -0.354 61.764 62.100 0.031 0.000 0.909 64 T CB -0.225 68.717 68.868 0.122 0.000 1.133 64 T HN 0.116 nan 8.240 nan 0.000 0.530 65 N N 1.668 120.362 118.700 -0.009 0.000 2.756 65 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 65 N C 0.270 175.783 175.510 0.005 0.000 1.062 65 N CA 1.037 54.070 53.050 -0.027 0.000 0.696 65 N CB -1.384 37.046 38.487 -0.094 0.000 0.946 65 N HN 0.841 nan 8.380 nan 0.000 0.548 66 Q N -1.826 118.030 119.800 0.092 0.000 2.143 66 Q HA 0.474 4.813 4.340 -0.002 0.000 0.242 66 Q C 0.129 176.193 176.000 0.107 0.000 0.790 66 Q CA 0.565 56.490 55.803 0.203 0.000 0.954 66 Q CB 1.132 30.002 28.738 0.220 0.000 1.155 66 Q HN 0.438 nan 8.270 nan 0.000 0.474 67 A N 0.877 123.711 122.820 0.022 0.000 2.569 67 A HA 0.619 4.938 4.320 -0.002 0.000 0.290 67 A C -2.461 175.065 177.584 -0.096 0.000 1.136 67 A CA -1.117 50.882 52.037 -0.063 0.000 0.710 67 A CB 0.930 19.857 19.000 -0.123 0.000 1.303 67 A HN -0.136 nan 8.150 nan 0.000 0.413 68 P HA 0.255 nan 4.420 nan 0.000 0.245 68 P C 0.676 177.839 177.300 -0.228 0.000 1.199 68 P CA 1.169 64.114 63.100 -0.258 0.000 0.807 68 P CB 0.760 32.158 31.700 -0.504 0.000 1.002 69 G N 0.033 108.698 108.800 -0.225 0.000 2.151 69 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.156 69 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.156 69 G C -0.173 174.771 174.900 0.073 0.000 1.017 69 G CA -0.105 44.971 45.100 -0.039 0.000 0.686 69 G HN 0.680 nan 8.290 nan 0.000 0.503 74 I N 2.191 122.289 120.570 -0.787 0.000 2.750 74 I HA 0.499 4.668 4.170 -0.002 0.000 0.308 74 I C -0.485 175.127 176.117 -0.840 0.000 1.016 74 I CA -0.661 60.206 61.300 -0.722 0.000 1.098 74 I CB 1.222 38.741 38.000 -0.802 0.000 1.279 74 I HN 0.176 nan 8.210 nan 0.000 0.454 75 Y N 4.147 124.255 120.300 -0.320 0.000 2.420 75 Y HA 0.638 5.186 4.550 -0.002 0.000 0.334 75 Y C -0.522 175.361 175.900 -0.028 0.000 1.094 75 Y CA -0.680 57.327 58.100 -0.154 0.000 1.126 75 Y CB 1.225 39.651 38.460 -0.057 0.000 1.217 75 Y HN 0.200 nan 8.280 nan 0.000 0.462 76 L N 3.362 124.685 121.223 0.167 0.000 2.298 76 L HA 0.477 4.816 4.340 -0.002 0.000 0.284 76 L C -0.612 176.428 176.870 0.283 0.000 1.013 76 L CA -0.607 54.358 54.840 0.207 0.000 0.824 76 L CB 1.130 43.301 42.059 0.187 0.000 1.221 76 L HN 0.456 nan 8.230 nan 0.000 0.418 77 K N 4.745 125.300 120.400 0.259 0.000 2.281 77 K HA 0.377 4.696 4.320 -0.002 0.000 0.272 77 K C -2.423 174.272 176.600 0.158 0.000 1.048 77 K CA -1.766 54.625 56.287 0.174 0.000 0.898 77 K CB 1.230 33.766 32.500 0.060 0.000 1.128 77 K HN 0.158 nan 8.250 nan 0.000 0.460 78 P HA -0.102 nan 4.420 nan 0.000 0.264 78 P C -0.070 177.267 177.300 0.062 0.000 1.183 78 P CA 0.122 63.241 63.100 0.032 0.000 0.763 78 P CB 0.896 32.587 31.700 -0.014 0.000 0.807 79 V N 1.900 121.859 119.914 0.074 0.000 3.305 79 V HA 0.449 4.567 4.120 -0.002 0.000 0.247 79 V C 0.384 176.537 176.094 0.098 0.000 1.426 79 V CA 1.113 63.477 62.300 0.106 0.000 1.162 79 V CB 0.568 32.477 31.823 0.144 0.000 0.961 79 V HN 0.680 nan 8.190 nan 0.000 0.449 80 A N 0.003 122.877 122.820 0.089 0.000 2.606 80 A HA 0.822 5.141 4.320 -0.002 0.000 0.293 80 A C -1.814 175.760 177.584 -0.017 0.000 1.082 80 A CA -0.404 51.631 52.037 -0.004 0.000 0.685 80 A CB 1.684 20.703 19.000 0.032 0.000 1.284 80 A HN 0.624 nan 8.150 nan 0.000 0.408 81 Y N -1.366 118.642 120.300 -0.487 0.000 2.571 81 Y HA 0.859 5.408 4.550 -0.003 0.000 0.341 81 Y C -1.663 173.844 175.900 -0.656 0.000 1.076 81 Y CA -1.593 56.290 58.100 -0.361 0.000 1.029 81 Y CB 0.854 39.220 38.460 -0.156 0.000 1.308 81 Y HN 0.709 nan 8.280 nan 0.000 0.461 82 Y N 0.352 120.687 120.300 0.059 0.000 2.625 82 Y HA 0.664 5.212 4.550 -0.003 0.000 0.338 82 Y C -2.742 173.256 175.900 0.164 0.000 1.123 82 Y CA -3.049 55.062 58.100 0.018 0.000 1.046 82 Y CB 1.928 40.457 38.460 0.116 0.000 1.299 82 Y HN 0.384 nan 8.280 nan 0.000 0.464 83 P HA -0.033 nan 4.420 nan 0.000 0.268 83 P C -0.687 176.869 177.300 0.428 0.000 1.204 83 P CA 0.112 63.373 63.100 0.268 0.000 0.768 83 P CB 0.580 32.278 31.700 -0.004 0.000 0.842 84 D N 4.467 125.106 120.400 0.398 0.000 2.336 84 D HA 0.075 4.714 4.640 -0.002 0.000 0.249 84 D C -1.543 174.802 176.300 0.075 0.000 1.213 84 D CA -1.978 52.220 54.000 0.330 0.000 0.870 84 D CB 0.762 41.753 40.800 0.318 0.000 1.076 84 D HN 0.145 nan 8.370 nan 0.000 0.483 85 P HA -0.032 nan 4.420 nan 0.000 0.226 85 P C 0.826 177.572 177.300 -0.922 0.000 1.153 85 P CA 0.770 63.287 63.100 -0.971 0.000 0.777 85 P CB 0.092 30.988 31.700 -1.341 0.000 0.794 86 F N -0.391 119.424 119.950 -0.225 0.000 2.222 86 F HA 0.170 4.697 4.527 -0.000 0.000 0.285 86 F C 2.487 178.234 175.800 -0.089 0.000 1.068 86 F CA 0.689 58.602 58.000 -0.144 0.000 1.265 86 F CB -0.915 38.051 39.000 -0.058 0.000 1.087 86 F HN -0.336 nan 8.300 nan 0.000 0.511 87 R N 0.512 121.115 120.500 0.172 0.000 2.189 87 R HA 0.046 4.384 4.340 -0.002 0.000 0.218 87 R C 0.573 176.908 176.300 0.057 0.000 1.074 87 R CA 0.260 56.430 56.100 0.117 0.000 0.991 87 R CB -0.216 30.179 30.300 0.157 0.000 0.883 87 R HN 0.275 nan 8.270 nan 0.000 0.457 88 R N -1.617 118.889 120.500 0.009 0.000 3.596 88 R HA -0.285 4.054 4.340 -0.002 0.000 0.573 88 R C 0.856 177.236 176.300 0.132 0.000 0.241 88 R CA 0.972 57.091 56.100 0.031 0.000 1.773 88 R CB -1.528 28.717 30.300 -0.092 0.000 0.930 88 R HN 0.491 nan 8.270 nan 0.000 0.597 89 G N -0.058 108.831 108.800 0.149 0.000 2.564 89 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.273 89 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.273 89 G C -0.090 174.890 174.900 0.134 0.000 1.242 89 G CA 0.657 45.829 45.100 0.119 0.000 0.951 89 G HN 0.714 nan 8.290 nan 0.000 0.564 90 D N 1.867 122.327 120.400 0.100 0.000 2.319 90 D HA 0.107 4.746 4.640 -0.002 0.000 0.230 90 D C 0.964 177.335 176.300 0.118 0.000 1.094 90 D CA -0.004 54.054 54.000 0.097 0.000 0.856 90 D CB -0.272 40.569 40.800 0.067 0.000 0.915 90 D HN 0.296 nan 8.370 nan 0.000 0.517 91 N N 1.192 119.974 118.700 0.137 0.000 2.482 91 N HA 0.202 4.941 4.740 -0.002 0.000 0.260 91 N C 0.296 175.931 175.510 0.208 0.000 1.236 91 N CA 0.015 53.158 53.050 0.156 0.000 0.938 91 N CB 1.827 40.404 38.487 0.151 0.000 1.128 91 N HN 0.190 nan 8.380 nan 0.000 0.448 92 I N -1.575 119.129 120.570 0.224 0.000 2.894 92 I HA 0.426 4.595 4.170 -0.002 0.000 0.302 92 I C -1.430 174.867 176.117 0.300 0.000 1.188 92 I CA -0.788 60.680 61.300 0.280 0.000 1.014 92 I CB 2.092 40.258 38.000 0.277 0.000 1.242 92 I HN 0.024 nan 8.210 nan 0.000 0.430 93 V N 6.032 126.164 119.914 0.363 0.000 2.435 93 V HA 0.446 4.565 4.120 -0.002 0.000 0.290 93 V C -0.135 176.120 176.094 0.268 0.000 1.030 93 V CA -0.567 61.928 62.300 0.325 0.000 0.881 93 V CB 1.567 33.648 31.823 0.431 0.000 0.983 93 V HN 0.522 nan 8.190 nan 0.000 0.445 94 V N 5.978 125.947 119.914 0.092 0.000 2.350 94 V HA 0.343 4.462 4.120 -0.002 0.000 0.285 94 V C -0.277 175.780 176.094 -0.061 0.000 1.014 94 V CA -0.592 61.677 62.300 -0.052 0.000 0.831 94 V CB 1.581 33.113 31.823 -0.486 0.000 1.000 94 V HN 0.684 nan 8.190 nan 0.000 0.433 95 L N 5.836 127.100 121.223 0.069 0.000 2.369 95 L HA 0.676 5.015 4.340 -0.002 0.000 0.279 95 L C 0.423 177.336 176.870 0.072 0.000 1.108 95 L CA 0.385 55.277 54.840 0.086 0.000 0.852 95 L CB 0.424 42.600 42.059 0.194 0.000 1.169 95 L HN 0.743 nan 8.230 nan 0.000 0.452 96 A N 4.840 127.723 122.820 0.105 0.000 2.330 96 A HA 0.900 5.219 4.320 -0.002 0.000 0.327 96 A C -0.379 177.309 177.584 0.174 0.000 1.155 96 A CA -0.203 51.923 52.037 0.148 0.000 0.803 96 A CB 1.103 20.234 19.000 0.219 0.000 1.208 96 A HN 1.003 nan 8.150 nan 0.000 0.477 97 A N 0.612 123.543 122.820 0.185 0.000 2.304 97 A HA 0.557 4.876 4.320 -0.002 0.000 0.301 97 A C -0.167 177.512 177.584 0.159 0.000 1.132 97 A CA -0.334 51.791 52.037 0.147 0.000 0.819 97 A CB 0.217 19.330 19.000 0.189 0.000 1.094 97 A HN 0.984 nan 8.150 nan 0.000 0.492 98 C N 1.613 120.908 119.300 -0.007 0.000 2.285 98 C HA 0.559 5.018 4.460 -0.002 0.000 0.335 98 C C -0.621 174.244 174.990 -0.209 0.000 1.267 98 C CA -0.282 58.737 59.018 0.003 0.000 1.762 98 C CB -1.901 25.876 27.740 0.061 0.000 2.365 98 C HN 0.674 nan 8.230 nan 0.000 0.527 99 Y N 2.660 122.969 120.300 0.015 0.000 2.364 99 Y HA 0.340 4.889 4.550 -0.002 0.000 0.340 99 Y C 0.834 176.739 175.900 0.009 0.000 0.975 99 Y CA -0.607 57.486 58.100 -0.012 0.000 1.089 99 Y CB 0.940 39.374 38.460 -0.043 0.000 1.192 99 Y HN 0.631 nan 8.280 nan 0.000 0.454 100 N N 2.295 121.046 118.700 0.084 0.000 2.288 100 N HA -0.077 4.662 4.740 -0.002 0.000 0.237 100 N C 0.817 176.372 175.510 0.075 0.000 1.311 100 N CA 0.121 53.208 53.050 0.061 0.000 0.909 100 N CB 0.456 38.949 38.487 0.010 0.000 1.167 100 N HN 0.750 nan 8.380 nan 0.000 0.476 101 N N 0.634 119.373 118.700 0.065 0.000 2.520 101 N HA -0.137 4.602 4.740 -0.002 0.000 0.185 101 N C -0.021 175.442 175.510 -0.079 0.000 1.068 101 N CA 0.749 53.776 53.050 -0.037 0.000 0.911 101 N CB -0.187 38.327 38.487 0.046 0.000 0.961 101 N HN 0.413 nan 8.380 nan 0.000 0.446 102 D N 0.715 121.094 120.400 -0.034 0.000 2.178 102 D HA -0.028 4.610 4.640 -0.002 0.000 0.201 102 D C 1.659 177.928 176.300 -0.050 0.000 0.980 102 D CA 1.837 55.816 54.000 -0.034 0.000 0.842 102 D CB -0.419 40.374 40.800 -0.012 0.000 0.948 102 D HN 0.535 nan 8.370 nan 0.000 0.472 103 G N -0.158 108.618 108.800 -0.040 0.000 2.218 103 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 103 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 103 G C 0.554 175.499 174.900 0.074 0.000 0.994 103 G CA 0.383 45.459 45.100 -0.039 0.000 0.637 103 G HN 0.508 nan 8.290 nan 0.000 0.505 104 T N 0.650 115.241 114.554 0.061 0.000 2.918 104 T HA 0.545 4.894 4.350 -0.002 0.000 0.302 104 T C -2.578 172.148 174.700 0.044 0.000 1.045 104 T CA -1.284 60.849 62.100 0.055 0.000 1.114 104 T CB 1.824 70.699 68.868 0.011 0.000 0.965 104 T HN 0.102 nan 8.240 nan 0.000 0.540 105 P HA 0.196 nan 4.420 nan 0.000 0.271 105 P C 0.143 177.312 177.300 -0.218 0.000 1.226 105 P CA -0.360 62.489 63.100 -0.419 0.000 0.765 105 P CB 0.214 31.703 31.700 -0.351 0.000 0.835 106 N N 3.008 121.575 118.700 -0.220 0.000 2.265 106 N HA -0.135 4.604 4.740 -0.002 0.000 0.231 106 N C 1.249 176.697 175.510 -0.103 0.000 1.266 106 N CA 0.577 53.571 53.050 -0.094 0.000 0.862 106 N CB 0.459 38.935 38.487 -0.018 0.000 1.100 106 N HN 0.212 nan 8.380 nan 0.000 0.439 107 K N 0.815 121.134 120.400 -0.136 0.000 2.097 107 K HA -0.230 4.089 4.320 -0.002 0.000 0.214 107 K C 0.767 177.080 176.600 -0.478 0.000 1.052 107 K CA 1.798 57.858 56.287 -0.379 0.000 0.932 107 K CB -0.327 31.728 32.500 -0.741 0.000 0.716 107 K HN 0.558 nan 8.250 nan 0.000 0.455 108 F N 0.120 119.995 119.950 -0.125 0.000 2.641 108 F HA 0.134 4.660 4.527 -0.002 0.000 0.302 108 F C 0.545 176.036 175.800 -0.515 0.000 1.098 108 F CA -0.687 57.110 58.000 -0.339 0.000 1.318 108 F CB 0.026 38.897 39.000 -0.216 0.000 1.035 108 F HN -0.096 nan 8.300 nan 0.000 0.551 109 N N 0.883 119.452 118.700 -0.218 0.000 2.437 109 N HA 0.023 4.762 4.740 -0.002 0.000 0.243 109 N C 0.241 175.706 175.510 -0.075 0.000 1.041 109 N CA 0.204 53.118 53.050 -0.227 0.000 0.940 109 N CB 0.122 38.429 38.487 -0.300 0.000 1.133 109 N HN 0.156 nan 8.380 nan 0.000 0.506 110 H N 2.152 121.220 119.070 -0.003 0.000 2.755 110 H HA 0.161 4.716 4.556 -0.002 0.000 0.273 110 H C 1.472 176.752 175.328 -0.079 0.000 1.055 110 H CA -0.101 55.970 56.048 0.038 0.000 1.191 110 H CB 0.470 30.336 29.762 0.175 0.000 1.536 110 H HN 0.564 nan 8.280 nan 0.000 0.529 111 R N 0.267 120.588 120.500 -0.297 0.000 2.075 111 R HA -0.144 4.195 4.340 -0.002 0.000 0.232 111 R C 1.890 178.111 176.300 -0.131 0.000 1.126 111 R CA 1.277 56.973 56.100 -0.673 0.000 0.963 111 R CB -0.023 29.730 30.300 -0.912 0.000 0.858 111 R HN 0.252 nan 8.270 nan 0.000 0.435 112 H N 0.421 119.432 119.070 -0.098 0.000 2.293 112 H HA -0.128 4.427 4.556 -0.002 0.000 0.300 112 H C 1.881 177.235 175.328 0.044 0.000 1.082 112 H CA 2.259 58.322 56.048 0.025 0.000 1.308 112 H CB -0.124 29.669 29.762 0.052 0.000 1.375 112 H HN 0.252 nan 8.280 nan 0.000 0.495 113 E N 0.198 120.418 120.200 0.034 0.000 2.049 113 E HA -0.201 4.148 4.350 -0.002 0.000 0.198 113 E C 2.317 178.876 176.600 -0.067 0.000 1.007 113 E CA 1.671 58.056 56.400 -0.025 0.000 0.809 113 E CB -0.683 29.040 29.700 0.039 0.000 0.749 113 E HN 0.557 nan 8.360 nan 0.000 0.450 114 A N 0.692 123.504 122.820 -0.013 0.000 1.908 114 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 114 A C 2.456 179.997 177.584 -0.072 0.000 1.181 114 A CA 2.341 54.334 52.037 -0.074 0.000 0.627 114 A CB -1.167 17.929 19.000 0.159 0.000 0.818 114 A HN 0.407 nan 8.150 nan 0.000 0.445 115 A N 0.011 122.894 122.820 0.105 0.000 1.903 115 A HA -0.269 4.050 4.320 -0.002 0.000 0.219 115 A C 2.081 179.709 177.584 0.072 0.000 1.191 115 A CA 2.150 54.303 52.037 0.194 0.000 0.638 115 A CB -0.587 18.469 19.000 0.094 0.000 0.823 115 A HN 0.592 nan 8.150 nan 0.000 0.451 116 K N -0.680 119.670 120.400 -0.083 0.000 2.034 116 K HA -0.190 4.129 4.320 -0.002 0.000 0.214 116 K C 1.912 178.496 176.600 -0.028 0.000 1.051 116 K CA 1.799 58.039 56.287 -0.079 0.000 0.931 116 K CB -0.519 31.909 32.500 -0.120 0.000 0.715 116 K HN 0.464 nan 8.250 nan 0.000 0.446 117 L N -0.223 120.951 121.223 -0.082 0.000 2.012 117 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 117 L C 2.328 179.238 176.870 0.066 0.000 1.073 117 L CA 1.287 56.098 54.840 -0.048 0.000 0.748 117 L CB -0.365 41.572 42.059 -0.204 0.000 0.891 117 L HN 0.090 nan 8.230 nan 0.000 0.431 118 F N -0.403 119.661 119.950 0.191 0.000 2.171 118 F HA -0.167 4.360 4.527 -0.001 0.000 0.300 118 F C 2.494 178.385 175.800 0.152 0.000 1.090 118 F CA 0.923 59.046 58.000 0.205 0.000 1.293 118 F CB -1.165 37.958 39.000 0.206 0.000 1.013 118 F HN 0.025 nan 8.300 nan 0.000 0.486 119 A N 0.058 123.034 122.820 0.259 0.000 1.898 119 A HA 0.020 4.339 4.320 -0.002 0.000 0.216 119 A C 2.471 180.103 177.584 0.080 0.000 1.181 119 A CA 1.585 53.712 52.037 0.150 0.000 0.620 119 A CB -1.277 17.780 19.000 0.095 0.000 0.819 119 A HN 0.276 nan 8.150 nan 0.000 0.442 120 A N -0.826 122.005 122.820 0.019 0.000 1.865 120 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 120 A C 1.725 179.197 177.584 -0.186 0.000 1.191 120 A CA 1.503 53.457 52.037 -0.139 0.000 0.623 120 A CB -0.844 17.992 19.000 -0.272 0.000 0.826 120 A HN 0.662 nan 8.150 nan 0.000 0.444 121 H N -0.678 118.450 119.070 0.097 0.000 2.605 121 H HA 0.188 4.743 4.556 -0.002 0.000 0.308 121 H C 1.060 176.459 175.328 0.119 0.000 1.080 121 H CA 0.129 56.237 56.048 0.100 0.000 1.119 121 H CB 0.093 29.922 29.762 0.111 0.000 1.479 121 H HN 0.562 nan 8.280 nan 0.000 0.537 122 K N 0.544 121.049 120.400 0.176 0.000 2.107 122 K HA -0.198 4.121 4.320 -0.002 0.000 0.211 122 K C 1.254 177.925 176.600 0.117 0.000 1.049 122 K CA 1.874 58.251 56.287 0.149 0.000 0.927 122 K CB 0.189 32.750 32.500 0.101 0.000 0.714 122 K HN 0.250 nan 8.250 nan 0.000 0.452 123 D N 0.390 120.844 120.400 0.091 0.000 2.144 123 D HA -0.141 4.498 4.640 -0.002 0.000 0.199 123 D C 1.677 178.002 176.300 0.041 0.000 0.984 123 D CA 1.125 55.158 54.000 0.056 0.000 0.834 123 D CB -0.078 40.746 40.800 0.040 0.000 0.955 123 D HN 0.258 nan 8.370 nan 0.000 0.465 124 E N 0.450 120.694 120.200 0.073 0.000 2.204 124 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 124 E C -0.257 176.322 176.600 -0.034 0.000 0.989 124 E CA 0.277 56.687 56.400 0.018 0.000 0.824 124 E CB 0.038 29.769 29.700 0.052 0.000 0.756 124 E HN 0.254 nan 8.360 nan 0.000 0.477 125 E N 0.259 120.477 120.200 0.030 0.000 2.252 125 E HA -0.219 4.130 4.350 -0.002 0.000 0.199 125 E C -0.733 175.829 176.600 -0.064 0.000 1.352 125 E CA 0.142 56.556 56.400 0.023 0.000 0.682 125 E CB -1.841 27.825 29.700 -0.057 0.000 1.142 125 E HN 0.380 nan 8.360 nan 0.000 0.367 126 I N -0.610 119.975 120.570 0.025 0.000 2.648 126 I HA 0.158 4.327 4.170 -0.002 0.000 0.284 126 I C 0.631 176.727 176.117 -0.035 0.000 1.153 126 I CA 0.179 61.403 61.300 -0.128 0.000 1.426 126 I CB 0.217 38.127 38.000 -0.150 0.000 1.381 126 I HN 0.057 nan 8.210 nan 0.000 0.571 127 W N 5.576 126.574 121.300 -0.503 0.000 2.666 127 W HA 0.598 5.258 4.660 -0.000 0.000 0.334 127 W C -0.789 175.332 176.519 -0.663 0.000 1.051 127 W CA -1.053 56.033 57.345 -0.432 0.000 1.224 127 W CB 1.061 30.395 29.460 -0.209 0.000 1.405 127 W HN 0.190 nan 8.180 nan 0.000 0.513 128 F N 0.906 120.926 119.950 0.117 0.000 2.561 128 F HA 0.786 5.312 4.527 -0.002 0.000 0.321 128 F C 0.720 176.484 175.800 -0.061 0.000 1.065 128 F CA -1.437 56.571 58.000 0.013 0.000 0.934 128 F CB 2.149 41.152 39.000 0.004 0.000 1.215 128 F HN 0.322 nan 8.300 nan 0.000 0.471 129 G N 2.638 111.502 108.800 0.106 0.000 2.753 129 G HA2 0.598 4.557 3.960 -0.002 0.000 0.282 129 G HA3 0.598 4.557 3.960 -0.002 0.000 0.282 129 G C -1.594 173.297 174.900 -0.015 0.000 1.512 129 G CA -0.568 44.527 45.100 -0.009 0.000 1.076 129 G HN 0.517 nan 8.290 nan 0.000 0.545 130 L N 1.494 122.690 121.223 -0.046 0.000 2.325 130 L HA 0.483 4.822 4.340 -0.002 0.000 0.279 130 L C 0.008 176.800 176.870 -0.131 0.000 1.054 130 L CA -0.691 54.093 54.840 -0.093 0.000 0.804 130 L CB 1.922 43.887 42.059 -0.157 0.000 1.200 130 L HN 0.508 nan 8.230 nan 0.000 0.436 131 E N 2.617 122.744 120.200 -0.123 0.000 2.070 131 E HA 0.178 4.527 4.350 -0.002 0.000 0.261 131 E C -0.838 175.612 176.600 -0.250 0.000 0.926 131 E CA -0.529 55.769 56.400 -0.171 0.000 0.760 131 E CB 1.469 31.099 29.700 -0.117 0.000 1.133 131 E HN 0.313 nan 8.360 nan 0.000 0.420 132 Q N 3.098 122.635 119.800 -0.438 0.000 2.337 132 Q HA 0.084 4.423 4.340 -0.002 0.000 0.255 132 Q C -0.827 175.059 176.000 -0.190 0.000 0.997 132 Q CA 0.236 55.774 55.803 -0.441 0.000 0.925 132 Q CB 0.531 28.716 28.738 -0.922 0.000 1.212 132 Q HN 0.338 nan 8.270 nan 0.000 0.436 133 E N 3.457 123.640 120.200 -0.029 0.000 2.214 133 E HA 0.450 4.799 4.350 -0.002 0.000 0.274 133 E C -1.098 175.597 176.600 0.158 0.000 0.977 133 E CA -0.758 55.652 56.400 0.017 0.000 0.827 133 E CB 1.141 30.805 29.700 -0.060 0.000 1.130 133 E HN 0.653 nan 8.360 nan 0.000 0.394 134 Y N -2.067 118.201 120.300 -0.054 0.000 2.655 134 Y HA 0.640 5.189 4.550 -0.002 0.000 0.336 134 Y C -0.865 174.986 175.900 -0.082 0.000 1.154 134 Y CA -1.172 56.814 58.100 -0.190 0.000 1.055 134 Y CB 1.389 39.569 38.460 -0.468 0.000 1.295 134 Y HN 0.195 nan 8.280 nan 0.000 0.465 135 T N 2.729 117.271 114.554 -0.020 0.000 2.876 135 T HA 0.554 4.903 4.350 -0.002 0.000 0.289 135 T C -0.713 174.036 174.700 0.081 0.000 1.014 135 T CA -0.758 61.330 62.100 -0.020 0.000 0.986 135 T CB 1.421 70.306 68.868 0.028 0.000 1.021 135 T HN 0.612 nan 8.240 nan 0.000 0.458 136 L N 2.564 123.764 121.223 -0.038 0.000 2.375 136 L HA 0.654 4.993 4.340 -0.002 0.000 0.271 136 L C -0.906 175.862 176.870 -0.169 0.000 1.107 136 L CA -0.594 54.233 54.840 -0.020 0.000 0.806 136 L CB 0.602 42.640 42.059 -0.034 0.000 1.146 136 L HN 0.578 nan 8.230 nan 0.000 0.447 137 F N -0.428 119.486 119.950 -0.060 0.000 2.601 137 F HA 0.279 4.805 4.527 -0.002 0.000 0.309 137 F C 0.239 176.089 175.800 0.085 0.000 1.089 137 F CA -0.949 57.029 58.000 -0.037 0.000 0.940 137 F CB 1.696 40.638 39.000 -0.096 0.000 1.273 137 F HN 0.397 nan 8.300 nan 0.000 0.450 138 D N 1.313 121.857 120.400 0.240 0.000 2.370 138 D HA -0.001 4.638 4.640 -0.002 0.000 0.235 138 D C 1.222 177.592 176.300 0.118 0.000 1.228 138 D CA 0.339 54.465 54.000 0.210 0.000 0.884 138 D CB 0.539 41.453 40.800 0.189 0.000 1.201 138 D HN 0.361 nan 8.370 nan 0.000 0.456 139 M N 0.816 120.404 119.600 -0.020 0.000 2.539 139 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 139 M C 0.568 176.654 176.300 -0.357 0.000 1.069 139 M CA 1.186 56.338 55.300 -0.247 0.000 1.081 139 M CB -0.528 31.807 32.600 -0.441 0.000 1.412 139 M HN 0.422 nan 8.290 nan 0.000 0.482 140 Y N -0.345 119.979 120.300 0.039 0.000 2.607 140 Y HA 0.147 4.696 4.550 -0.002 0.000 0.266 140 Y C 0.288 176.204 175.900 0.027 0.000 1.178 140 Y CA -0.958 57.152 58.100 0.017 0.000 1.226 140 Y CB -0.137 38.323 38.460 -0.001 0.000 1.144 140 Y HN 0.253 nan 8.280 nan 0.000 0.528 141 D N 0.565 121.057 120.400 0.153 0.000 2.870 141 D HA -0.179 4.460 4.640 -0.002 0.000 0.228 141 D C -1.035 175.426 176.300 0.269 0.000 1.147 141 D CA 1.083 55.174 54.000 0.152 0.000 0.757 141 D CB -0.744 40.068 40.800 0.020 0.000 1.091 141 D HN 0.381 nan 8.370 nan 0.000 0.429 142 D N -0.485 120.048 120.400 0.221 0.000 2.269 142 D HA 0.355 4.994 4.640 -0.002 0.000 0.244 142 D C 0.711 176.841 176.300 -0.284 0.000 0.992 142 D CA -0.647 53.366 54.000 0.021 0.000 0.894 142 D CB 1.720 42.487 40.800 -0.054 0.000 1.248 142 D HN -0.212 nan 8.370 nan 0.000 0.468 143 V N 1.841 121.272 119.914 -0.804 0.000 2.644 143 V HA -0.180 3.939 4.120 -0.002 0.000 0.305 143 V C 0.184 175.750 176.094 -0.881 0.000 1.053 143 V CA 0.243 61.668 62.300 -1.458 0.000 1.186 143 V CB -0.429 30.101 31.823 -2.155 0.000 0.895 143 V HN 0.440 nan 8.190 nan 0.000 0.490 144 Y N 4.449 124.272 120.300 -0.794 0.000 2.677 144 Y HA 0.396 4.945 4.550 -0.002 0.000 0.335 144 Y C 1.296 176.978 175.900 -0.363 0.000 1.162 144 Y CA 1.224 59.090 58.100 -0.390 0.000 1.483 144 Y CB 0.203 38.529 38.460 -0.224 0.000 1.209 144 Y HN 0.960 nan 8.280 nan 0.000 0.528 145 G N 3.547 111.870 108.800 -0.795 0.000 2.199 145 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.254 145 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.254 145 G C -0.239 174.444 174.900 -0.362 0.000 0.982 145 G CA -0.120 44.621 45.100 -0.598 0.000 0.632 145 G HN 0.600 nan 8.290 nan 0.000 0.529 146 W N 1.741 122.662 121.300 -0.632 0.000 2.190 146 W HA 0.556 5.215 4.660 -0.002 0.000 0.330 146 W C -1.525 174.799 176.519 -0.325 0.000 1.299 146 W CA -2.041 55.006 57.345 -0.497 0.000 1.215 146 W CB -0.464 28.681 29.460 -0.524 0.000 1.147 146 W HN -0.020 nan 8.180 nan 0.000 0.563 147 P HA -0.149 nan 4.420 nan 0.000 0.264 147 P C -0.430 176.820 177.300 -0.083 0.000 1.156 147 P CA 0.645 63.699 63.100 -0.077 0.000 0.756 147 P CB 0.289 31.939 31.700 -0.083 0.000 0.764 148 K N 2.743 123.098 120.400 -0.075 0.000 2.382 148 K HA 0.288 4.607 4.320 -0.002 0.000 0.286 148 K C 1.356 177.904 176.600 -0.087 0.000 1.062 148 K CA 0.299 56.535 56.287 -0.085 0.000 1.000 148 K CB -0.466 31.989 32.500 -0.074 0.000 0.954 148 K HN 0.792 nan 8.250 nan 0.000 0.470 149 G N 2.329 111.064 108.800 -0.109 0.000 2.245 149 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.264 149 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.264 149 G C 0.492 175.304 174.900 -0.147 0.000 0.985 149 G CA 0.156 45.192 45.100 -0.108 0.000 0.625 149 G HN 0.860 nan 8.290 nan 0.000 0.536 150 G N -1.357 107.339 108.800 -0.174 0.000 3.234 150 G HA2 0.715 4.674 3.960 -0.002 0.000 0.159 150 G HA3 0.715 4.674 3.960 -0.002 0.000 0.159 150 G C -0.935 173.694 174.900 -0.451 0.000 1.175 150 G CA -0.689 44.292 45.100 -0.198 0.000 0.900 150 G HN 0.490 nan 8.290 nan 0.000 0.621 151 Y N 0.129 120.393 120.300 -0.061 0.000 2.562 151 Y HA 0.497 5.046 4.550 -0.002 0.000 0.345 151 Y C -1.946 173.756 175.900 -0.330 0.000 1.045 151 Y CA -1.525 56.428 58.100 -0.245 0.000 1.028 151 Y CB 2.137 40.564 38.460 -0.055 0.000 1.297 151 Y HN 0.360 nan 8.280 nan 0.000 0.463 152 P HA 0.247 nan 4.420 nan 0.000 0.275 152 P C -0.425 176.899 177.300 0.041 0.000 1.270 152 P CA -0.321 62.608 63.100 -0.285 0.000 0.791 152 P CB 0.486 31.806 31.700 -0.634 0.000 1.089 153 A N 0.624 123.541 122.820 0.162 0.000 2.455 153 A HA 0.307 4.626 4.320 -0.002 0.000 0.244 153 A C -1.976 175.770 177.584 0.270 0.000 1.099 153 A CA -0.600 51.539 52.037 0.170 0.000 0.786 153 A CB -1.919 17.151 19.000 0.117 0.000 1.051 153 A HN 0.434 nan 8.150 nan 0.000 0.508 154 P HA 0.205 nan 4.420 nan 0.000 0.274 154 P C -0.488 176.905 177.300 0.156 0.000 1.237 154 P CA -0.334 62.777 63.100 0.018 0.000 0.793 154 P CB 0.348 31.984 31.700 -0.107 0.000 0.977 155 Q N 0.065 119.924 119.800 0.098 0.000 2.479 155 Q HA 0.305 4.643 4.340 -0.002 0.000 0.267 155 Q C 1.082 177.135 176.000 0.087 0.000 1.071 155 Q CA 1.355 57.319 55.803 0.269 0.000 0.935 155 Q CB -0.073 28.753 28.738 0.147 0.000 1.295 155 Q HN 0.830 nan 8.270 nan 0.000 0.476 156 G N 1.133 109.980 108.800 0.079 0.000 4.025 156 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.195 156 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.195 156 G C -1.725 173.111 174.900 -0.107 0.000 1.546 156 G CA 0.047 45.124 45.100 -0.039 0.000 1.007 156 G HN 0.631 nan 8.290 nan 0.000 0.388 157 P HA 0.278 nan 4.420 nan 0.000 0.255 157 P C 0.550 177.626 177.300 -0.374 0.000 1.248 157 P CA 0.551 63.423 63.100 -0.380 0.000 0.807 157 P CB -0.035 31.356 31.700 -0.514 0.000 1.150 158 Y N -1.301 119.017 120.300 0.031 0.000 2.436 158 Y HA 0.089 4.638 4.550 -0.002 0.000 0.288 158 Y C 1.382 177.256 175.900 -0.043 0.000 1.112 158 Y CA -0.625 57.467 58.100 -0.013 0.000 1.220 158 Y CB -1.226 37.252 38.460 0.029 0.000 1.073 158 Y HN -0.163 nan 8.280 nan 0.000 0.552 159 Y N 1.052 121.378 120.300 0.044 0.000 2.729 159 Y HA 0.062 4.611 4.550 -0.001 0.000 0.331 159 Y C 0.791 176.661 175.900 -0.051 0.000 1.208 159 Y CA -0.646 57.439 58.100 -0.025 0.000 1.521 159 Y CB -0.091 38.365 38.460 -0.007 0.000 1.233 159 Y HN 0.355 nan 8.280 nan 0.000 0.539 160 C N 4.384 123.343 119.300 -0.568 0.000 4.274 160 C HA -0.196 4.263 4.460 -0.002 0.000 0.297 160 C C 1.297 176.163 174.990 -0.207 0.000 1.446 160 C CA 0.479 59.226 59.018 -0.452 0.000 2.016 160 C CB -2.412 24.970 27.740 -0.597 0.000 1.273 160 C HN 1.297 nan 8.230 nan 0.000 0.782 161 G N -0.379 108.324 108.800 -0.162 0.000 2.594 161 G HA2 0.458 4.417 3.960 -0.002 0.000 0.243 161 G HA3 0.458 4.417 3.960 -0.002 0.000 0.243 161 G C -0.446 174.416 174.900 -0.062 0.000 1.229 161 G CA 0.635 45.679 45.100 -0.094 0.000 0.843 161 G HN 1.624 nan 8.290 nan 0.000 0.578 162 V N 0.429 120.315 119.914 -0.046 0.000 2.817 162 V HA 0.880 4.999 4.120 -0.002 0.000 0.303 162 V C -0.083 175.993 176.094 -0.029 0.000 1.151 162 V CA 0.838 63.126 62.300 -0.021 0.000 0.929 162 V CB 1.342 33.161 31.823 -0.006 0.000 1.030 162 V HN 2.496 nan 8.190 nan 0.000 0.427 163 G N 3.860 112.647 108.800 -0.022 0.000 2.402 163 G HA2 0.507 4.466 3.960 -0.002 0.000 0.666 163 G HA3 0.507 4.466 3.960 -0.002 0.000 0.666 163 G C 0.449 175.324 174.900 -0.042 0.000 1.402 163 G CA -0.016 45.067 45.100 -0.028 0.000 0.920 163 G HN 2.089 nan 8.290 nan 0.000 0.651 164 A N 0.120 122.921 122.820 -0.032 0.000 1.903 164 A HA 0.153 4.472 4.320 -0.002 0.000 0.219 164 A C 2.625 180.154 177.584 -0.091 0.000 1.191 164 A CA 3.033 55.048 52.037 -0.037 0.000 0.638 164 A CB -0.722 18.272 19.000 -0.011 0.000 0.823 164 A HN 2.335 nan 8.150 nan 0.000 0.451 165 G N -1.741 107.011 108.800 -0.080 0.000 2.939 165 G HA2 0.083 4.042 3.960 -0.002 0.000 0.210 165 G HA3 0.083 4.042 3.960 -0.002 0.000 0.210 165 G C 1.254 176.066 174.900 -0.146 0.000 1.160 165 G CA 0.341 45.380 45.100 -0.101 0.000 0.770 165 G HN 0.439 nan 8.290 nan 0.000 0.543 166 K N -0.112 120.213 120.400 -0.126 0.000 2.426 166 K HA 0.266 4.585 4.320 -0.002 0.000 0.193 166 K C -0.177 176.404 176.600 -0.031 0.000 1.028 166 K CA 0.134 56.397 56.287 -0.040 0.000 1.047 166 K CB 1.022 33.472 32.500 -0.084 0.000 0.821 166 K HN 0.210 nan 8.250 nan 0.000 0.513 167 V N 0.432 120.181 119.914 -0.274 0.000 3.120 167 V HA 0.334 4.453 4.120 -0.002 0.000 0.303 167 V C -2.029 173.887 176.094 -0.297 0.000 1.238 167 V CA -0.983 61.195 62.300 -0.203 0.000 1.008 167 V CB 2.132 33.937 31.823 -0.031 0.000 1.064 167 V HN 0.050 nan 8.190 nan 0.000 0.434 168 Y N 2.758 123.243 120.300 0.308 0.000 2.338 168 Y HA 0.658 5.207 4.550 -0.002 0.000 0.333 168 Y C 0.533 176.702 175.900 0.449 0.000 0.968 168 Y CA -0.096 58.230 58.100 0.378 0.000 1.123 168 Y CB 2.018 40.691 38.460 0.355 0.000 1.165 168 Y HN 1.082 nan 8.280 nan 0.000 0.452 169 A N 2.193 125.266 122.820 0.422 0.000 2.930 169 A HA -0.276 4.043 4.320 -0.002 0.000 0.273 169 A C 1.906 179.428 177.584 -0.105 0.000 1.435 169 A CA 1.126 53.220 52.037 0.095 0.000 0.780 169 A CB -1.770 17.114 19.000 -0.194 0.000 1.034 169 A HN 0.943 nan 8.150 nan 0.000 0.562 170 R N 0.332 120.860 120.500 0.048 0.000 2.105 170 R HA -0.247 4.092 4.340 -0.002 0.000 0.239 170 R C 1.900 178.063 176.300 -0.228 0.000 1.135 170 R CA 2.255 58.291 56.100 -0.107 0.000 0.967 170 R CB -0.338 30.034 30.300 0.121 0.000 0.861 170 R HN 0.848 nan 8.270 nan 0.000 0.442 171 D N 0.295 120.612 120.400 -0.137 0.000 2.144 171 D HA -0.261 4.377 4.640 -0.002 0.000 0.199 171 D C 1.915 178.013 176.300 -0.337 0.000 0.984 171 D CA 1.016 54.950 54.000 -0.109 0.000 0.834 171 D CB -0.571 40.283 40.800 0.090 0.000 0.955 171 D HN 0.224 nan 8.370 nan 0.000 0.465 172 M N 0.147 119.278 119.600 -0.782 0.000 2.099 172 M HA -0.103 4.376 4.480 -0.002 0.000 0.262 172 M C 1.962 177.892 176.300 -0.616 0.000 1.067 172 M CA 0.866 55.437 55.300 -1.215 0.000 1.124 172 M CB -0.356 31.345 32.600 -1.499 0.000 1.353 172 M HN -0.071 nan 8.290 nan 0.000 0.410 173 I N 1.432 121.623 120.570 -0.631 0.000 2.194 173 I HA -0.289 3.880 4.170 -0.002 0.000 0.246 173 I C 2.416 178.370 176.117 -0.272 0.000 1.093 173 I CA 1.473 62.424 61.300 -0.583 0.000 1.355 173 I CB -0.828 36.455 38.000 -1.194 0.000 1.046 173 I HN 0.330 nan 8.210 nan 0.000 0.413 174 E N 0.128 120.195 120.200 -0.221 0.000 2.072 174 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 174 E C 2.361 178.933 176.600 -0.046 0.000 0.985 174 E CA 1.281 57.645 56.400 -0.059 0.000 0.801 174 E CB -0.382 29.285 29.700 -0.055 0.000 0.750 174 E HN 0.488 nan 8.360 nan 0.000 0.452 175 A N 1.584 124.357 122.820 -0.079 0.000 1.908 175 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 175 A C 2.142 179.678 177.584 -0.080 0.000 1.181 175 A CA 1.870 53.876 52.037 -0.051 0.000 0.627 175 A CB -0.925 18.104 19.000 0.048 0.000 0.818 175 A HN 0.382 nan 8.150 nan 0.000 0.445 176 H N -2.209 116.760 119.070 -0.168 0.000 2.293 176 H HA -0.211 4.344 4.556 -0.001 0.000 0.300 176 H C 1.992 177.244 175.328 -0.127 0.000 1.082 176 H CA 2.108 58.042 56.048 -0.189 0.000 1.308 176 H CB -0.514 29.084 29.762 -0.274 0.000 1.375 176 H HN 0.665 nan 8.280 nan 0.000 0.495 177 Y N 1.199 121.331 120.300 -0.280 0.000 2.069 177 Y HA -0.353 4.198 4.550 0.001 0.000 0.278 177 Y C 2.933 178.679 175.900 -0.256 0.000 1.175 177 Y CA 1.453 59.398 58.100 -0.257 0.000 1.134 177 Y CB -0.006 38.383 38.460 -0.118 0.000 0.965 177 Y HN 0.195 nan 8.280 nan 0.000 0.498 178 R N 0.272 120.714 120.500 -0.097 0.000 2.096 178 R HA -0.220 4.119 4.340 -0.002 0.000 0.240 178 R C 2.488 178.646 176.300 -0.235 0.000 1.139 178 R CA 1.587 57.573 56.100 -0.190 0.000 0.952 178 R CB -1.057 29.132 30.300 -0.186 0.000 0.854 178 R HN 0.487 nan 8.270 nan 0.000 0.436 179 A N -0.104 122.492 122.820 -0.373 0.000 1.883 179 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 179 A C 2.445 179.729 177.584 -0.500 0.000 1.186 179 A CA 1.835 53.495 52.037 -0.628 0.000 0.624 179 A CB -1.161 17.286 19.000 -0.923 0.000 0.822 179 A HN 0.504 nan 8.150 nan 0.000 0.444 180 C N -0.811 118.278 119.300 -0.351 0.000 2.413 180 C HA -0.089 4.370 4.460 -0.002 0.000 0.276 180 C C 2.666 177.644 174.990 -0.020 0.000 1.236 180 C CA 1.068 60.027 59.018 -0.098 0.000 1.735 180 C CB -1.616 25.997 27.740 -0.213 0.000 2.031 180 C HN 0.631 nan 8.230 nan 0.000 0.474 181 L N -0.601 120.606 121.223 -0.027 0.000 2.012 181 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 181 L C 2.521 179.392 176.870 0.001 0.000 1.073 181 L CA 2.022 56.857 54.840 -0.008 0.000 0.748 181 L CB -0.866 41.159 42.059 -0.056 0.000 0.891 181 L HN 0.413 nan 8.230 nan 0.000 0.431 182 Y N 0.678 120.887 120.300 -0.152 0.000 2.165 182 Y HA -0.289 4.257 4.550 -0.007 0.000 0.286 182 Y C 2.407 178.264 175.900 -0.072 0.000 1.155 182 Y CA 1.471 59.488 58.100 -0.138 0.000 1.164 182 Y CB -0.125 38.203 38.460 -0.220 0.000 0.978 182 Y HN 0.118 nan 8.280 nan 0.000 0.513 183 A N -0.357 122.531 122.820 0.114 0.000 2.168 183 A HA 0.201 4.520 4.320 -0.002 0.000 0.215 183 A C 1.955 179.632 177.584 0.154 0.000 1.152 183 A CA 1.081 53.233 52.037 0.192 0.000 0.716 183 A CB -1.337 17.889 19.000 0.376 0.000 0.794 183 A HN 1.019 nan 8.150 nan 0.000 0.465 184 G N -1.345 107.491 108.800 0.060 0.000 2.143 184 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.249 184 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.249 184 G C 0.155 175.102 174.900 0.078 0.000 0.981 184 G CA 0.221 45.349 45.100 0.047 0.000 0.665 184 G HN 0.439 nan 8.290 nan 0.000 0.528 185 L N -0.335 120.926 121.223 0.063 0.000 2.499 185 L HA 0.255 4.594 4.340 -0.002 0.000 0.281 185 L C 1.212 178.099 176.870 0.028 0.000 1.234 185 L CA 0.031 54.885 54.840 0.025 0.000 0.839 185 L CB 0.375 42.417 42.059 -0.029 0.000 1.104 185 L HN 0.103 nan 8.230 nan 0.000 0.500 186 E N 2.337 122.548 120.200 0.018 0.000 2.261 186 E HA 0.177 4.526 4.350 -0.002 0.000 0.308 186 E C -0.322 176.294 176.600 0.026 0.000 1.400 186 E CA 0.027 56.430 56.400 0.005 0.000 1.542 186 E CB -0.255 29.425 29.700 -0.034 0.000 1.369 186 E HN 0.323 nan 8.360 nan 0.000 0.493 187 I N 1.440 122.044 120.570 0.056 0.000 2.308 187 I HA 0.028 4.197 4.170 -0.002 0.000 0.293 187 I C 1.128 177.299 176.117 0.091 0.000 1.078 187 I CA 0.220 61.568 61.300 0.079 0.000 1.292 187 I CB 0.635 38.672 38.000 0.061 0.000 1.423 187 I HN 0.304 nan 8.210 nan 0.000 0.493 188 S N 5.320 121.053 115.700 0.054 0.000 2.446 188 S HA 0.358 4.827 4.470 -0.002 0.000 0.225 188 S C 0.712 175.347 174.600 0.058 0.000 1.016 188 S CA 0.375 58.605 58.200 0.050 0.000 0.943 188 S CB 0.118 63.327 63.200 0.014 0.000 0.786 188 S HN 0.871 nan 8.310 nan 0.000 0.508 189 G N -0.188 108.599 108.800 -0.020 0.000 2.338 189 G HA2 0.519 4.478 3.960 -0.002 0.000 0.295 189 G HA3 0.519 4.478 3.960 -0.002 0.000 0.295 189 G C -2.040 172.758 174.900 -0.170 0.000 1.461 189 G CA -0.650 44.409 45.100 -0.068 0.000 0.817 189 G HN 0.389 nan 8.290 nan 0.000 0.556 190 I N 0.728 121.213 120.570 -0.143 0.000 2.994 190 I HA 0.694 4.863 4.170 -0.002 0.000 0.306 190 I C -1.337 174.834 176.117 0.089 0.000 1.195 190 I CA -1.024 60.254 61.300 -0.037 0.000 1.001 190 I CB 2.472 40.359 38.000 -0.189 0.000 1.244 190 I HN 0.884 nan 8.210 nan 0.000 0.437 191 N N 4.864 123.670 118.700 0.176 0.000 2.636 191 N HA 0.456 5.194 4.740 -0.002 0.000 0.261 191 N C -1.711 173.872 175.510 0.123 0.000 1.195 191 N CA -0.707 52.413 53.050 0.117 0.000 0.902 191 N CB 1.940 40.404 38.487 -0.039 0.000 1.627 191 N HN 0.595 nan 8.380 nan 0.000 0.491 192 A N 1.359 124.087 122.820 -0.154 0.000 2.409 192 A HA 0.313 4.632 4.320 -0.002 0.000 0.262 192 A C 0.447 177.774 177.584 -0.428 0.000 1.113 192 A CA -0.215 51.398 52.037 -0.706 0.000 0.790 192 A CB 0.299 18.731 19.000 -0.947 0.000 1.046 192 A HN 0.684 nan 8.150 nan 0.000 0.496 193 E N 1.247 121.221 120.200 -0.376 0.000 2.849 193 E HA 0.235 4.584 4.350 -0.002 0.000 0.257 193 E C 1.476 178.110 176.600 0.057 0.000 1.306 193 E CA -0.449 55.904 56.400 -0.078 0.000 1.058 193 E CB 0.718 30.368 29.700 -0.083 0.000 1.249 193 E HN 0.310 nan 8.360 nan 0.000 0.638 194 V N 0.523 120.534 119.914 0.162 0.000 2.323 194 V HA -0.107 4.011 4.120 -0.002 0.000 0.244 194 V C 1.595 177.834 176.094 0.242 0.000 1.041 194 V CA 1.128 63.558 62.300 0.216 0.000 1.025 194 V CB -0.207 31.693 31.823 0.128 0.000 0.656 194 V HN 0.556 nan 8.190 nan 0.000 0.451 195 M N 2.202 121.913 119.600 0.186 0.000 2.219 195 M HA 0.223 4.702 4.480 -0.002 0.000 0.353 195 M C -2.426 173.890 176.300 0.027 0.000 1.304 195 M CA -1.520 53.916 55.300 0.228 0.000 1.115 195 M CB 1.074 33.820 32.600 0.244 0.000 1.664 195 M HN -0.005 nan 8.290 nan 0.000 0.459 196 P HA 0.009 nan 4.420 nan 0.000 0.265 196 P C -0.332 177.032 177.300 0.106 0.000 1.193 196 P CA 0.556 63.498 63.100 -0.264 0.000 0.765 196 P CB 0.432 31.706 31.700 -0.711 0.000 0.823 197 S N -0.207 115.595 115.700 0.170 0.000 3.561 197 S HA -0.277 4.192 4.470 -0.002 0.000 0.318 197 S C 0.037 174.585 174.600 -0.086 0.000 1.181 197 S CA 0.773 59.039 58.200 0.110 0.000 0.916 197 S CB -2.608 60.599 63.200 0.011 0.000 0.966 197 S HN 0.775 nan 8.310 nan 0.000 0.550 198 Q N -0.337 119.323 119.800 -0.234 0.000 2.333 198 Q HA 0.673 5.012 4.340 -0.002 0.000 0.267 198 Q C -1.198 174.512 176.000 -0.484 0.000 1.012 198 Q CA -0.822 54.819 55.803 -0.270 0.000 0.824 198 Q CB 1.038 29.680 28.738 -0.161 0.000 1.290 198 Q HN 0.485 nan 8.270 nan 0.000 0.449 199 W N 1.261 122.189 121.300 -0.620 0.000 2.967 199 W HA 0.533 5.193 4.660 0.000 0.000 0.342 199 W C -0.590 175.569 176.519 -0.599 0.000 1.162 199 W CA -0.534 56.445 57.345 -0.610 0.000 1.085 199 W CB 1.590 30.644 29.460 -0.677 0.000 1.460 199 W HN 0.554 nan 8.180 nan 0.000 0.584 200 E N 1.061 121.305 120.200 0.074 0.000 2.331 200 E HA 0.512 4.861 4.350 -0.002 0.000 0.275 200 E C -1.785 175.006 176.600 0.320 0.000 0.895 200 E CA -0.777 55.693 56.400 0.116 0.000 0.753 200 E CB 1.890 31.591 29.700 0.001 0.000 1.216 200 E HN 0.288 nan 8.360 nan 0.000 0.434 201 F N 0.516 120.596 119.950 0.217 0.000 2.576 201 F HA 0.601 5.128 4.527 -0.000 0.000 0.313 201 F C -1.179 174.639 175.800 0.029 0.000 1.078 201 F CA -0.879 57.169 58.000 0.080 0.000 0.921 201 F CB 1.323 40.378 39.000 0.091 0.000 1.232 201 F HN 0.208 nan 8.300 nan 0.000 0.459 202 Q N 2.016 121.866 119.800 0.083 0.000 2.312 202 Q HA 0.738 5.077 4.340 -0.002 0.000 0.263 202 Q C -1.384 174.666 176.000 0.083 0.000 0.995 202 Q CA -1.036 54.758 55.803 -0.014 0.000 0.853 202 Q CB 2.816 31.540 28.738 -0.022 0.000 1.300 202 Q HN 0.657 nan 8.270 nan 0.000 0.448 203 V N 1.526 121.461 119.914 0.035 0.000 2.444 203 V HA 0.973 5.092 4.120 -0.002 0.000 0.294 203 V C 0.086 176.173 176.094 -0.010 0.000 1.022 203 V CA -0.255 62.077 62.300 0.053 0.000 0.850 203 V CB 1.329 33.207 31.823 0.092 0.000 0.992 203 V HN 0.891 nan 8.190 nan 0.000 0.426 204 G N 5.751 114.533 108.800 -0.029 0.000 2.321 204 G HA2 0.497 4.456 3.960 -0.002 0.000 0.298 204 G HA3 0.497 4.456 3.960 -0.002 0.000 0.298 204 G C -3.610 171.224 174.900 -0.110 0.000 1.385 204 G CA -0.724 44.331 45.100 -0.074 0.000 0.856 204 G HN 0.500 nan 8.290 nan 0.000 0.584 205 P HA 0.666 nan 4.420 nan 0.000 0.286 205 P C -0.595 176.509 177.300 -0.326 0.000 1.261 205 P CA -0.513 62.435 63.100 -0.253 0.000 0.821 205 P CB 1.435 32.898 31.700 -0.395 0.000 1.013 206 C N 0.791 119.960 119.300 -0.218 0.000 2.667 206 C HA 0.630 5.089 4.460 -0.002 0.000 0.323 206 C C -0.052 174.843 174.990 -0.158 0.000 1.214 206 C CA -0.206 58.703 59.018 -0.183 0.000 1.721 206 C CB 1.805 29.517 27.740 -0.047 0.000 2.275 206 C HN 0.508 nan 8.230 nan 0.000 0.491 207 T N 1.674 116.146 114.554 -0.136 0.000 2.767 207 T HA 0.564 4.913 4.350 -0.002 0.000 0.284 207 T C 0.933 175.584 174.700 -0.081 0.000 0.973 207 T CA 0.779 62.862 62.100 -0.029 0.000 0.996 207 T CB 1.129 70.015 68.868 0.030 0.000 0.927 207 T HN 1.403 nan 8.240 nan 0.000 0.456 208 G N 3.541 112.238 108.800 -0.171 0.000 2.672 208 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.332 208 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.332 208 G C 1.040 175.309 174.900 -1.053 0.000 1.213 208 G CA 0.426 44.924 45.100 -1.003 0.000 0.980 208 G HN 0.605 nan 8.290 nan 0.000 0.548 209 I N 2.274 122.481 120.570 -0.605 0.000 2.493 209 I HA -0.044 4.125 4.170 -0.002 0.000 0.254 209 I C 2.372 178.536 176.117 0.079 0.000 1.160 209 I CA 2.066 63.335 61.300 -0.052 0.000 1.445 209 I CB -1.224 36.881 38.000 0.175 0.000 1.086 209 I HN 0.382 nan 8.210 nan 0.000 0.433 210 D N 0.109 120.515 120.400 0.009 0.000 2.133 210 D HA -0.250 4.388 4.640 -0.002 0.000 0.195 210 D C 2.045 178.375 176.300 0.050 0.000 0.997 210 D CA 1.100 55.133 54.000 0.055 0.000 0.840 210 D CB -0.118 40.689 40.800 0.012 0.000 0.947 210 D HN 0.159 nan 8.370 nan 0.000 0.452 211 M N 0.772 120.381 119.600 0.015 0.000 2.082 211 M HA -0.104 4.375 4.480 -0.002 0.000 0.258 211 M C 2.084 178.340 176.300 -0.074 0.000 1.071 211 M CA 2.176 57.468 55.300 -0.014 0.000 1.103 211 M CB -1.077 31.519 32.600 -0.006 0.000 1.307 211 M HN 0.034 nan 8.290 nan 0.000 0.409 212 G N -0.560 108.197 108.800 -0.073 0.000 2.491 212 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.218 212 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.218 212 G C 1.241 176.085 174.900 -0.094 0.000 1.180 212 G CA 1.340 46.267 45.100 -0.289 0.000 0.774 212 G HN 0.511 nan 8.290 nan 0.000 0.562 213 D N 0.416 120.949 120.400 0.220 0.000 2.106 213 D HA -0.114 4.525 4.640 -0.002 0.000 0.191 213 D C 2.728 179.132 176.300 0.174 0.000 0.997 213 D CA 1.213 55.397 54.000 0.306 0.000 0.834 213 D CB -0.394 40.598 40.800 0.320 0.000 0.956 213 D HN 0.430 nan 8.370 nan 0.000 0.448 214 Q N -0.446 119.408 119.800 0.090 0.000 2.079 214 Q HA -0.098 4.241 4.340 -0.002 0.000 0.200 214 Q C 2.271 178.243 176.000 -0.047 0.000 0.974 214 Q CA 0.480 56.280 55.803 -0.005 0.000 0.840 214 Q CB -0.182 28.564 28.738 0.012 0.000 0.898 214 Q HN 0.196 nan 8.270 nan 0.000 0.430 215 L N -0.102 121.077 121.223 -0.074 0.000 2.017 215 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 215 L C 1.779 178.560 176.870 -0.148 0.000 1.073 215 L CA 1.801 56.567 54.840 -0.125 0.000 0.745 215 L CB -0.795 41.078 42.059 -0.308 0.000 0.894 215 L HN 0.256 nan 8.230 nan 0.000 0.432 216 W N -1.139 120.071 121.300 -0.151 0.000 2.321 216 W HA -0.293 4.365 4.660 -0.003 0.000 0.306 216 W C 2.545 178.990 176.519 -0.124 0.000 1.217 216 W CA 0.921 58.183 57.345 -0.138 0.000 1.257 216 W CB -0.255 29.123 29.460 -0.137 0.000 1.145 216 W HN 0.129 nan 8.180 nan 0.000 0.509 217 M N -0.258 119.353 119.600 0.018 0.000 2.099 217 M HA -0.131 4.347 4.480 -0.002 0.000 0.262 217 M C 2.324 178.363 176.300 -0.435 0.000 1.067 217 M CA 1.892 57.003 55.300 -0.314 0.000 1.124 217 M CB -1.810 30.401 32.600 -0.649 0.000 1.353 217 M HN 0.093 nan 8.290 nan 0.000 0.410 218 A N 0.218 122.905 122.820 -0.221 0.000 1.917 218 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 218 A C 2.272 179.927 177.584 0.117 0.000 1.182 218 A CA 1.912 53.917 52.037 -0.055 0.000 0.633 218 A CB -0.690 18.338 19.000 0.047 0.000 0.819 218 A HN 0.484 nan 8.150 nan 0.000 0.448 219 R N -2.252 118.337 120.500 0.148 0.000 2.081 219 R HA -0.159 4.179 4.340 -0.002 0.000 0.235 219 R C 2.197 178.677 176.300 0.300 0.000 1.131 219 R CA 1.730 57.962 56.100 0.220 0.000 0.960 219 R CB -0.586 29.786 30.300 0.120 0.000 0.856 219 R HN 0.754 nan 8.270 nan 0.000 0.436 220 Y N 0.684 121.060 120.300 0.126 0.000 2.097 220 Y HA -0.294 4.254 4.550 -0.003 0.000 0.282 220 Y C 1.844 177.907 175.900 0.271 0.000 1.152 220 Y CA 1.550 59.721 58.100 0.118 0.000 1.136 220 Y CB -0.245 38.189 38.460 -0.043 0.000 0.975 220 Y HN -0.109 nan 8.280 nan 0.000 0.498 221 F N -0.154 119.867 119.950 0.119 0.000 2.120 221 F HA -0.259 4.269 4.527 0.001 0.000 0.300 221 F C 2.264 178.157 175.800 0.155 0.000 1.095 221 F CA 1.206 59.305 58.000 0.165 0.000 1.249 221 F CB -1.555 37.523 39.000 0.130 0.000 0.995 221 F HN 0.235 nan 8.300 nan 0.000 0.480 222 L N -0.119 121.244 121.223 0.234 0.000 1.955 222 L HA -0.238 4.101 4.340 -0.002 0.000 0.213 222 L C 2.702 179.448 176.870 -0.208 0.000 1.072 222 L CA 2.021 56.708 54.840 -0.254 0.000 0.755 222 L CB -1.291 40.345 42.059 -0.706 0.000 0.888 222 L HN 0.151 nan 8.230 nan 0.000 0.432 223 H N -0.740 118.259 119.070 -0.118 0.000 2.321 223 H HA -0.235 4.320 4.556 -0.002 0.000 0.295 223 H C 2.417 177.625 175.328 -0.201 0.000 1.102 223 H CA 2.160 58.130 56.048 -0.129 0.000 1.266 223 H CB -0.081 29.631 29.762 -0.083 0.000 1.363 223 H HN 0.191 nan 8.280 nan 0.000 0.492 224 R N 1.019 121.406 120.500 -0.188 0.000 2.075 224 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 224 R C 2.465 178.539 176.300 -0.376 0.000 1.126 224 R CA 1.206 57.031 56.100 -0.459 0.000 0.963 224 R CB -1.039 28.677 30.300 -0.973 0.000 0.858 224 R HN 0.168 nan 8.270 nan 0.000 0.435 225 V N 0.490 120.353 119.914 -0.085 0.000 2.453 225 V HA -0.046 4.073 4.120 -0.002 0.000 0.247 225 V C 1.980 178.166 176.094 0.154 0.000 1.048 225 V CA 1.895 64.300 62.300 0.175 0.000 1.049 225 V CB -0.446 31.590 31.823 0.356 0.000 0.672 225 V HN 0.479 nan 8.190 nan 0.000 0.457 226 A N -0.811 122.018 122.820 0.015 0.000 2.015 226 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 226 A C 1.970 179.600 177.584 0.076 0.000 1.163 226 A CA 1.677 53.718 52.037 0.006 0.000 0.646 226 A CB -0.539 18.372 19.000 -0.148 0.000 0.806 226 A HN 0.683 nan 8.150 nan 0.000 0.448 227 E N -0.019 120.179 120.200 -0.004 0.000 2.114 227 E HA -0.265 4.084 4.350 -0.002 0.000 0.199 227 E C 1.741 178.336 176.600 -0.008 0.000 1.008 227 E CA 1.702 58.083 56.400 -0.032 0.000 0.810 227 E CB -0.248 29.390 29.700 -0.105 0.000 0.739 227 E HN 0.762 nan 8.360 nan 0.000 0.456 228 E N -0.676 119.533 120.200 0.014 0.000 2.409 228 E HA -0.118 4.231 4.350 -0.002 0.000 0.198 228 E C 0.908 177.357 176.600 -0.251 0.000 1.024 228 E CA 0.529 56.861 56.400 -0.112 0.000 0.861 228 E CB 0.038 29.651 29.700 -0.145 0.000 0.788 228 E HN 0.299 nan 8.360 nan 0.000 0.521 229 F N -0.598 119.310 119.950 -0.070 0.000 2.654 229 F HA 0.290 4.815 4.527 -0.003 0.000 0.303 229 F C 1.402 177.177 175.800 -0.041 0.000 1.099 229 F CA -0.095 57.870 58.000 -0.058 0.000 1.270 229 F CB 1.104 40.041 39.000 -0.105 0.000 1.024 229 F HN -0.042 nan 8.300 nan 0.000 0.548 230 G N 1.878 110.735 108.800 0.095 0.000 2.258 230 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.274 230 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.274 230 G C 0.108 175.045 174.900 0.062 0.000 1.021 230 G CA 0.100 45.233 45.100 0.054 0.000 0.798 230 G HN 0.401 nan 8.290 nan 0.000 0.507 231 I N 0.172 120.754 120.570 0.020 0.000 2.336 231 I HA 0.293 4.462 4.170 -0.002 0.000 0.292 231 I C 0.663 176.759 176.117 -0.036 0.000 0.991 231 I CA -0.622 60.641 61.300 -0.062 0.000 1.227 231 I CB 1.260 39.091 38.000 -0.281 0.000 1.366 231 I HN -0.050 nan 8.210 nan 0.000 0.466 232 K N 6.358 126.768 120.400 0.017 0.000 2.174 232 K HA 0.545 4.864 4.320 -0.002 0.000 0.275 232 K C -0.755 175.845 176.600 -0.000 0.000 1.015 232 K CA -0.515 55.784 56.287 0.019 0.000 0.933 232 K CB 1.596 34.115 32.500 0.032 0.000 1.025 232 K HN 0.431 nan 8.250 nan 0.000 0.463 233 I N 1.229 121.750 120.570 -0.082 0.000 2.377 233 I HA 0.069 4.238 4.170 -0.002 0.000 0.293 233 I C -0.053 175.927 176.117 -0.228 0.000 0.987 233 I CA -0.107 61.054 61.300 -0.231 0.000 1.185 233 I CB 1.875 39.533 38.000 -0.570 0.000 1.341 233 I HN 0.436 nan 8.210 nan 0.000 0.455 234 S N 5.667 121.243 115.700 -0.207 0.000 2.530 234 S HA 0.451 4.920 4.470 -0.002 0.000 0.322 234 S C 0.057 174.541 174.600 -0.193 0.000 1.085 234 S CA -0.466 57.649 58.200 -0.142 0.000 1.096 234 S CB 0.290 63.442 63.200 -0.079 0.000 0.988 234 S HN 0.432 nan 8.310 nan 0.000 0.466 235 F N 3.062 123.068 119.950 0.093 0.000 2.692 235 F HA 0.249 4.774 4.527 -0.002 0.000 0.303 235 F C 1.450 177.300 175.800 0.083 0.000 1.114 235 F CA -0.361 57.688 58.000 0.082 0.000 1.361 235 F CB -0.129 38.895 39.000 0.041 0.000 1.063 235 F HN 0.636 nan 8.300 nan 0.000 0.550 236 H N 2.700 121.848 119.070 0.129 0.000 2.928 236 H HA 0.021 4.576 4.556 -0.002 0.000 0.338 236 H C -1.713 173.673 175.328 0.098 0.000 1.047 236 H CA -1.061 55.042 56.048 0.093 0.000 1.435 236 H CB 1.516 31.297 29.762 0.033 0.000 1.428 236 H HN -0.015 nan 8.280 nan 0.000 0.590 237 P HA -0.034 nan 4.420 nan 0.000 0.223 237 P C -0.198 177.214 177.300 0.186 0.000 1.151 237 P CA 1.201 64.317 63.100 0.026 0.000 0.787 237 P CB 0.409 32.065 31.700 -0.074 0.000 0.788 238 K N -0.971 119.701 120.400 0.455 0.000 2.950 238 K HA 0.263 4.582 4.320 -0.002 0.000 0.199 238 K C -2.375 174.413 176.600 0.315 0.000 1.144 238 K CA -1.938 54.569 56.287 0.367 0.000 0.983 238 K CB 0.238 32.909 32.500 0.286 0.000 1.187 238 K HN -0.191 nan 8.250 nan 0.000 0.595 239 P HA -0.097 nan 4.420 nan 0.000 0.217 239 P C -0.357 176.952 177.300 0.015 0.000 1.150 239 P CA 0.669 63.800 63.100 0.053 0.000 0.832 239 P CB 0.469 32.265 31.700 0.160 0.000 0.787 240 L N -0.127 121.136 121.223 0.068 0.000 2.356 240 L HA 0.303 4.642 4.340 -0.002 0.000 0.277 240 L C 0.206 177.218 176.870 0.236 0.000 0.996 240 L CA -1.002 53.897 54.840 0.098 0.000 0.822 240 L CB 2.054 44.101 42.059 -0.019 0.000 1.256 240 L HN -0.131 nan 8.230 nan 0.000 0.413 241 K N 2.527 123.056 120.400 0.215 0.000 2.355 241 K HA 0.575 4.894 4.320 -0.002 0.000 0.270 241 K C 0.452 177.223 176.600 0.284 0.000 1.003 241 K CA 0.194 56.607 56.287 0.211 0.000 0.957 241 K CB 1.029 33.622 32.500 0.155 0.000 0.939 241 K HN 0.834 nan 8.250 nan 0.000 0.482 242 G N 1.789 110.705 108.800 0.194 0.000 2.358 242 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.198 242 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.198 242 G C -0.519 174.408 174.900 0.045 0.000 1.220 242 G CA -0.303 44.868 45.100 0.119 0.000 1.187 242 G HN 0.549 nan 8.290 nan 0.000 0.544 243 D N 0.246 120.575 120.400 -0.119 0.000 2.350 243 D HA 0.180 4.819 4.640 -0.002 0.000 0.213 243 D C 0.534 176.749 176.300 -0.141 0.000 1.031 243 D CA -0.080 53.818 54.000 -0.170 0.000 0.861 243 D CB -0.025 40.611 40.800 -0.274 0.000 0.926 243 D HN 0.363 nan 8.370 nan 0.000 0.520 244 W N 2.159 123.505 121.300 0.077 0.000 2.264 244 W HA 0.062 4.721 4.660 -0.002 0.000 0.331 244 W C 0.977 177.548 176.519 0.088 0.000 1.364 244 W CA -0.790 56.620 57.345 0.109 0.000 1.253 244 W CB -0.056 29.514 29.460 0.184 0.000 1.215 244 W HN -0.226 nan 8.180 nan 0.000 0.561 245 N N 1.767 120.647 118.700 0.300 0.000 2.345 245 N HA 0.071 4.810 4.740 -0.002 0.000 0.243 245 N C 0.642 176.259 175.510 0.178 0.000 1.246 245 N CA 0.674 53.835 53.050 0.184 0.000 0.863 245 N CB 0.432 39.002 38.487 0.140 0.000 1.096 245 N HN 0.552 nan 8.380 nan 0.000 0.446 246 G N -0.601 108.283 108.800 0.141 0.000 2.535 246 G HA2 0.600 4.559 3.960 -0.002 0.000 0.282 246 G HA3 0.600 4.559 3.960 -0.002 0.000 0.282 246 G C -1.091 173.873 174.900 0.106 0.000 1.350 246 G CA -0.223 44.960 45.100 0.138 0.000 1.039 246 G HN 0.655 nan 8.290 nan 0.000 0.509 247 A N -0.973 121.908 122.820 0.103 0.000 2.353 247 A HA 0.796 5.115 4.320 -0.002 0.000 0.299 247 A C 0.160 177.786 177.584 0.071 0.000 1.089 247 A CA 0.108 52.189 52.037 0.072 0.000 0.736 247 A CB 1.373 20.425 19.000 0.086 0.000 1.195 247 A HN 1.408 nan 8.150 nan 0.000 0.447 248 G N -0.809 108.016 108.800 0.040 0.000 2.644 248 G HA2 0.497 4.456 3.960 -0.002 0.000 0.307 248 G HA3 0.497 4.456 3.960 -0.002 0.000 0.307 248 G C -0.632 174.274 174.900 0.010 0.000 1.250 248 G CA -0.312 44.829 45.100 0.069 0.000 0.996 248 G HN 1.243 nan 8.290 nan 0.000 0.489 249 C N 1.246 120.566 119.300 0.034 0.000 3.401 249 C HA 0.429 4.888 4.460 -0.002 0.000 0.204 249 C C 0.405 175.412 174.990 0.030 0.000 1.522 249 C CA -0.734 58.257 59.018 -0.045 0.000 1.409 249 C CB -2.278 25.388 27.740 -0.124 0.000 1.967 249 C HN 0.769 nan 8.230 nan 0.000 0.496 250 H N 2.165 121.192 119.070 -0.071 0.000 3.231 250 H HA 0.087 4.642 4.556 -0.002 0.000 0.280 250 H C 0.872 176.167 175.328 -0.055 0.000 0.901 250 H CA 0.504 56.529 56.048 -0.039 0.000 1.414 250 H CB 0.650 30.415 29.762 0.004 0.000 1.433 250 H HN 0.771 nan 8.280 nan 0.000 0.549 251 A N 5.475 128.319 122.820 0.040 0.000 2.269 251 A HA 0.126 4.445 4.320 -0.002 0.000 0.302 251 A C 0.206 177.832 177.584 0.070 0.000 1.266 251 A CA -0.853 51.200 52.037 0.028 0.000 0.894 251 A CB 0.247 19.233 19.000 -0.023 0.000 1.147 251 A HN 0.719 nan 8.150 nan 0.000 0.537 252 N N 1.431 120.160 118.700 0.049 0.000 2.455 252 N HA 0.505 5.244 4.740 -0.002 0.000 0.280 252 N C -0.823 174.642 175.510 -0.074 0.000 1.055 252 N CA -0.032 53.003 53.050 -0.025 0.000 0.961 252 N CB 1.892 40.303 38.487 -0.128 0.000 1.121 252 N HN 0.339 nan 8.380 nan 0.000 0.476 253 V N 0.529 120.229 119.914 -0.357 0.000 2.876 253 V HA 0.695 4.814 4.120 -0.002 0.000 0.312 253 V C -0.247 175.625 176.094 -0.371 0.000 1.085 253 V CA -0.771 61.266 62.300 -0.437 0.000 0.945 253 V CB 1.936 33.389 31.823 -0.616 0.000 1.017 253 V HN 0.850 nan 8.190 nan 0.000 0.428 254 S N 1.337 116.922 115.700 -0.191 0.000 2.542 254 S HA 0.717 5.186 4.470 -0.002 0.000 0.276 254 S C -0.694 173.818 174.600 -0.147 0.000 1.148 254 S CA -0.201 57.968 58.200 -0.052 0.000 0.886 254 S CB 2.016 65.242 63.200 0.043 0.000 1.109 254 S HN 1.176 nan 8.310 nan 0.000 0.458 255 T N -0.130 114.364 114.554 -0.101 0.000 2.948 255 T HA 0.517 4.866 4.350 -0.002 0.000 0.285 255 T C 1.032 175.570 174.700 -0.270 0.000 1.019 255 T CA -0.859 61.131 62.100 -0.182 0.000 1.013 255 T CB 1.547 70.362 68.868 -0.088 0.000 1.117 255 T HN 0.786 nan 8.240 nan 0.000 0.533 256 K N 0.562 120.775 120.400 -0.312 0.000 2.074 256 K HA -0.226 4.092 4.320 -0.002 0.000 0.209 256 K C 1.993 178.451 176.600 -0.237 0.000 1.048 256 K CA 2.173 58.269 56.287 -0.319 0.000 0.926 256 K CB -0.245 32.108 32.500 -0.245 0.000 0.713 256 K HN 0.798 nan 8.250 nan 0.000 0.444 257 E N 0.338 120.387 120.200 -0.251 0.000 2.058 257 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 257 E C 2.058 178.598 176.600 -0.100 0.000 0.997 257 E CA 1.747 57.957 56.400 -0.317 0.000 0.801 257 E CB -0.289 28.951 29.700 -0.767 0.000 0.746 257 E HN 0.383 nan 8.360 nan 0.000 0.450 258 M N 0.543 120.134 119.600 -0.015 0.000 2.279 258 M HA -0.097 4.382 4.480 -0.002 0.000 0.264 258 M C 2.113 178.499 176.300 0.143 0.000 1.062 258 M CA 1.357 56.742 55.300 0.140 0.000 1.099 258 M CB -0.259 32.440 32.600 0.165 0.000 1.394 258 M HN 0.030 nan 8.290 nan 0.000 0.426 259 R N -0.028 120.489 120.500 0.029 0.000 2.200 259 R HA 0.080 4.419 4.340 -0.002 0.000 0.208 259 R C 0.391 176.714 176.300 0.038 0.000 1.033 259 R CA 0.394 56.536 56.100 0.070 0.000 1.000 259 R CB 0.055 30.276 30.300 -0.132 0.000 0.906 259 R HN 0.492 nan 8.270 nan 0.000 0.462 260 Q N 0.847 120.603 119.800 -0.073 0.000 2.230 260 Q HA 0.252 4.591 4.340 -0.002 0.000 0.248 260 Q C -2.437 173.432 176.000 -0.218 0.000 0.915 260 Q CA -2.438 53.243 55.803 -0.203 0.000 0.900 260 Q CB 0.939 29.593 28.738 -0.141 0.000 1.229 260 Q HN -0.134 nan 8.270 nan 0.000 0.439 261 P HA -0.124 nan 4.420 nan 0.000 0.264 261 P C 0.307 177.606 177.300 -0.002 0.000 1.173 261 P CA 1.328 64.260 63.100 -0.281 0.000 0.761 261 P CB 0.267 31.821 31.700 -0.243 0.000 0.794 262 G N 1.778 110.639 108.800 0.101 0.000 2.137 262 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.237 262 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.237 262 G C 1.129 176.122 174.900 0.154 0.000 1.002 262 G CA 0.193 45.355 45.100 0.102 0.000 0.702 262 G HN 0.776 nan 8.290 nan 0.000 0.515 263 G N -0.238 108.696 108.800 0.223 0.000 2.394 263 G HA2 0.036 3.995 3.960 -0.002 0.000 0.215 263 G HA3 0.036 3.995 3.960 -0.002 0.000 0.215 263 G C 1.613 176.631 174.900 0.196 0.000 1.165 263 G CA 2.009 47.279 45.100 0.283 0.000 0.784 263 G HN 0.766 nan 8.290 nan 0.000 0.535 264 T N 0.619 115.246 114.554 0.121 0.000 2.996 264 T HA -0.086 4.263 4.350 -0.002 0.000 0.271 264 T C 2.007 176.706 174.700 -0.002 0.000 1.126 264 T CA 1.352 63.488 62.100 0.060 0.000 1.103 264 T CB -0.061 68.822 68.868 0.026 0.000 0.870 264 T HN 0.463 nan 8.240 nan 0.000 0.528 265 K N 0.654 121.015 120.400 -0.065 0.000 1.973 265 K HA -0.156 4.163 4.320 -0.002 0.000 0.212 265 K C 1.780 178.227 176.600 -0.255 0.000 1.047 265 K CA 1.611 57.750 56.287 -0.246 0.000 0.937 265 K CB -0.311 31.895 32.500 -0.491 0.000 0.721 265 K HN 0.371 nan 8.250 nan 0.000 0.440 266 Y N 0.999 121.313 120.300 0.024 0.000 2.352 266 Y HA -0.084 4.465 4.550 -0.002 0.000 0.292 266 Y C 2.154 178.074 175.900 0.032 0.000 1.136 266 Y CA 0.796 58.912 58.100 0.026 0.000 1.227 266 Y CB -0.271 38.209 38.460 0.034 0.000 0.991 266 Y HN 0.080 nan 8.280 nan 0.000 0.545 267 I N 0.258 120.938 120.570 0.184 0.000 2.127 267 I HA -0.317 3.852 4.170 -0.002 0.000 0.241 267 I C 2.186 178.288 176.117 -0.025 0.000 1.075 267 I CA 1.699 63.076 61.300 0.127 0.000 1.334 267 I CB -0.361 37.732 38.000 0.156 0.000 1.040 267 I HN 0.259 nan 8.210 nan 0.000 0.405 268 E N 0.266 120.449 120.200 -0.028 0.000 2.118 268 E HA -0.268 4.081 4.350 -0.002 0.000 0.195 268 E C 2.248 178.805 176.600 -0.071 0.000 0.992 268 E CA 1.130 57.493 56.400 -0.061 0.000 0.804 268 E CB -0.035 29.632 29.700 -0.055 0.000 0.741 268 E HN 0.519 nan 8.360 nan 0.000 0.458 269 Q N 0.007 119.778 119.800 -0.049 0.000 2.061 269 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 269 Q C 2.323 178.297 176.000 -0.044 0.000 0.984 269 Q CA 1.384 57.167 55.803 -0.034 0.000 0.846 269 Q CB -0.228 28.518 28.738 0.013 0.000 0.902 269 Q HN 0.259 nan 8.270 nan 0.000 0.421 270 A N 1.148 123.943 122.820 -0.041 0.000 1.883 270 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 270 A C 2.069 179.535 177.584 -0.198 0.000 1.186 270 A CA 1.293 53.280 52.037 -0.083 0.000 0.624 270 A CB -0.764 18.204 19.000 -0.053 0.000 0.822 270 A HN 0.320 nan 8.150 nan 0.000 0.444 271 I N -0.698 119.702 120.570 -0.283 0.000 2.264 271 I HA -0.278 3.890 4.170 -0.002 0.000 0.248 271 I C 2.578 178.626 176.117 -0.114 0.000 1.111 271 I CA 1.827 62.996 61.300 -0.220 0.000 1.382 271 I CB -0.281 37.618 38.000 -0.168 0.000 1.060 271 I HN 0.528 nan 8.210 nan 0.000 0.418 272 E N 1.244 121.370 120.200 -0.122 0.000 2.046 272 E HA -0.200 4.149 4.350 -0.002 0.000 0.190 272 E C 2.154 178.642 176.600 -0.187 0.000 0.982 272 E CA 0.909 57.225 56.400 -0.141 0.000 0.800 272 E CB 0.163 29.804 29.700 -0.098 0.000 0.756 272 E HN 0.418 nan 8.360 nan 0.000 0.449 273 K N 0.464 120.780 120.400 -0.140 0.000 2.074 273 K HA -0.173 4.146 4.320 -0.002 0.000 0.209 273 K C 2.300 178.772 176.600 -0.214 0.000 1.048 273 K CA 1.162 57.368 56.287 -0.136 0.000 0.926 273 K CB -0.280 32.177 32.500 -0.072 0.000 0.713 273 K HN 0.208 nan 8.250 nan 0.000 0.444 274 L N 1.638 122.727 121.223 -0.223 0.000 2.131 274 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 274 L C 2.759 179.279 176.870 -0.583 0.000 1.092 274 L CA 1.444 56.110 54.840 -0.290 0.000 0.759 274 L CB -0.591 41.436 42.059 -0.054 0.000 0.903 274 L HN 0.324 nan 8.230 nan 0.000 0.435 275 S N -0.745 114.445 115.700 -0.851 0.000 2.423 275 S HA -0.180 4.289 4.470 -0.002 0.000 0.231 275 S C 1.911 176.085 174.600 -0.710 0.000 1.014 275 S CA 0.837 58.162 58.200 -1.457 0.000 0.965 275 S CB -0.128 62.459 63.200 -1.022 0.000 0.785 275 S HN 0.258 nan 8.310 nan 0.000 0.495 276 K N 0.759 120.903 120.400 -0.427 0.000 2.296 276 K HA 0.246 4.565 4.320 -0.002 0.000 0.200 276 K C 1.610 178.081 176.600 -0.214 0.000 1.048 276 K CA 0.525 56.656 56.287 -0.260 0.000 0.966 276 K CB 0.061 32.453 32.500 -0.181 0.000 0.754 276 K HN 0.284 nan 8.250 nan 0.000 0.466 277 R N -0.851 119.486 120.500 -0.270 0.000 2.700 277 R HA 0.091 4.430 4.340 -0.002 0.000 0.377 277 R C 0.611 176.766 176.300 -0.242 0.000 1.130 277 R CA -0.035 55.930 56.100 -0.224 0.000 1.055 277 R CB 0.080 30.252 30.300 -0.215 0.000 1.387 277 R HN 0.238 nan 8.270 nan 0.000 0.580 278 H N 0.555 119.465 119.070 -0.268 0.000 2.352 278 H HA -0.082 4.473 4.556 -0.002 0.000 0.299 278 H C 1.897 177.181 175.328 -0.073 0.000 1.097 278 H CA 2.275 58.253 56.048 -0.117 0.000 1.311 278 H CB 0.335 30.110 29.762 0.021 0.000 1.377 278 H HN 0.303 nan 8.280 nan 0.000 0.504 279 A N 0.404 123.200 122.820 -0.041 0.000 1.898 279 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 279 A C 2.231 179.732 177.584 -0.138 0.000 1.181 279 A CA 1.713 53.700 52.037 -0.084 0.000 0.620 279 A CB -0.374 18.619 19.000 -0.013 0.000 0.819 279 A HN 0.574 nan 8.150 nan 0.000 0.442 280 E N -0.616 119.521 120.200 -0.105 0.000 2.110 280 E HA -0.139 4.209 4.350 -0.002 0.000 0.193 280 E C 1.866 178.398 176.600 -0.114 0.000 0.988 280 E CA 1.330 57.672 56.400 -0.096 0.000 0.804 280 E CB -0.352 29.325 29.700 -0.038 0.000 0.745 280 E HN 0.799 nan 8.360 nan 0.000 0.458 281 H N -0.162 118.694 119.070 -0.356 0.000 2.276 281 H HA -0.073 4.481 4.556 -0.002 0.000 0.301 281 H C 2.028 176.898 175.328 -0.765 0.000 1.073 281 H CA 1.027 56.703 56.048 -0.620 0.000 1.311 281 H CB 0.025 29.324 29.762 -0.772 0.000 1.379 281 H HN 0.091 nan 8.280 nan 0.000 0.494 282 I N 1.452 121.697 120.570 -0.540 0.000 2.181 282 I HA -0.344 3.825 4.170 -0.002 0.000 0.247 282 I C 2.461 178.510 176.117 -0.114 0.000 1.081 282 I CA 1.483 62.596 61.300 -0.311 0.000 1.340 282 I CB -0.842 36.969 38.000 -0.315 0.000 1.036 282 I HN 0.260 nan 8.210 nan 0.000 0.417 283 K N 0.536 120.845 120.400 -0.151 0.000 2.152 283 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 283 K C 1.805 178.363 176.600 -0.071 0.000 1.048 283 K CA 0.950 57.163 56.287 -0.123 0.000 0.933 283 K CB 0.150 32.514 32.500 -0.227 0.000 0.721 283 K HN 0.238 nan 8.250 nan 0.000 0.447 284 L N -1.022 120.162 121.223 -0.065 0.000 2.226 284 L HA -0.030 4.309 4.340 -0.002 0.000 0.218 284 L C 1.019 178.080 176.870 0.318 0.000 1.162 284 L CA 0.670 55.619 54.840 0.182 0.000 2.417 284 L CB -1.061 41.091 42.059 0.155 0.000 2.139 284 L HN 0.266 nan 8.230 nan 0.000 1.037 285 Y N 0.560 120.888 120.300 0.046 0.000 4.808 285 Y HA -0.277 4.272 4.550 -0.001 0.000 0.212 285 Y C 0.876 176.806 175.900 0.051 0.000 1.003 285 Y CA 0.322 58.446 58.100 0.039 0.000 1.871 285 Y CB -1.454 37.023 38.460 0.028 0.000 1.610 285 Y HN 0.700 nan 8.280 nan 0.000 0.556 286 G N -0.170 108.751 108.800 0.202 0.000 2.906 286 G HA2 0.116 4.075 3.960 -0.002 0.000 0.686 286 G HA3 0.116 4.075 3.960 -0.002 0.000 0.686 286 G C -0.372 174.591 174.900 0.105 0.000 1.170 286 G CA -0.590 44.582 45.100 0.121 0.000 0.775 286 G HN 0.790 nan 8.290 nan 0.000 0.630 287 S N 0.612 116.358 115.700 0.076 0.000 2.617 287 S HA 0.521 4.990 4.470 -0.002 0.000 0.269 287 S C 0.658 175.255 174.600 -0.006 0.000 1.292 287 S CA 0.378 58.612 58.200 0.058 0.000 1.010 287 S CB 1.209 64.448 63.200 0.064 0.000 0.944 287 S HN 1.942 nan 8.310 nan 0.000 0.536 288 D N -0.299 120.112 120.400 0.018 0.000 2.764 288 D HA -0.222 4.417 4.640 -0.002 0.000 0.225 288 D C 0.379 176.679 176.300 0.000 0.000 1.190 288 D CA 0.860 54.870 54.000 0.016 0.000 0.612 288 D CB -1.631 39.187 40.800 0.029 0.000 1.024 288 D HN 0.548 nan 8.370 nan 0.000 0.411 289 N N 0.791 119.510 118.700 0.031 0.000 2.453 289 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 289 N C 1.033 176.587 175.510 0.073 0.000 1.041 289 N CA 1.296 54.379 53.050 0.054 0.000 0.900 289 N CB -0.016 38.523 38.487 0.087 0.000 0.961 289 N HN 0.541 nan 8.380 nan 0.000 0.443 290 D N -0.133 120.311 120.400 0.072 0.000 2.265 290 D HA -0.204 4.435 4.640 -0.002 0.000 0.208 290 D C 1.335 177.685 176.300 0.083 0.000 0.977 290 D CA 1.034 55.080 54.000 0.078 0.000 0.871 290 D CB -0.669 40.175 40.800 0.073 0.000 0.925 290 D HN 0.490 nan 8.370 nan 0.000 0.485 291 M N -1.189 118.466 119.600 0.091 0.000 2.581 291 M HA 0.303 4.782 4.480 -0.002 0.000 0.224 291 M C 0.803 177.170 176.300 0.111 0.000 1.171 291 M CA -0.176 55.190 55.300 0.109 0.000 0.993 291 M CB 0.024 32.711 32.600 0.145 0.000 1.685 291 M HN -0.109 nan 8.290 nan 0.000 0.479 302 M N 2.589 122.266 119.600 0.130 0.000 2.349 302 M HA 0.011 4.490 4.480 -0.002 0.000 0.266 302 M C 1.851 178.316 176.300 0.276 0.000 1.076 302 M CA 2.023 57.432 55.300 0.181 0.000 1.126 302 M CB -1.274 31.398 32.600 0.120 0.000 1.392 302 M HN 0.920 nan 8.290 nan 0.000 0.440 303 T N -3.019 111.646 114.554 0.184 0.000 3.000 303 T HA 0.407 4.756 4.350 -0.002 0.000 0.248 303 T C 0.791 175.511 174.700 0.033 0.000 1.034 303 T CA 0.082 62.276 62.100 0.156 0.000 1.060 303 T CB 0.041 68.959 68.868 0.083 0.000 0.983 303 T HN 0.197 nan 8.240 nan 0.000 0.482 304 A N 1.406 124.210 122.820 -0.026 0.000 2.331 304 A HA 0.658 4.977 4.320 -0.002 0.000 0.283 304 A C -0.942 176.456 177.584 -0.310 0.000 1.142 304 A CA -0.694 51.269 52.037 -0.125 0.000 0.812 304 A CB 0.096 19.063 19.000 -0.056 0.000 1.074 304 A HN 0.537 nan 8.150 nan 0.000 0.497 305 F N 2.932 122.595 119.950 -0.478 0.000 2.444 305 F HA 0.597 5.123 4.527 -0.002 0.000 0.342 305 F C 0.348 176.037 175.800 -0.185 0.000 1.121 305 F CA 0.191 57.934 58.000 -0.429 0.000 0.997 305 F CB 1.616 40.334 39.000 -0.471 0.000 1.130 305 F HN 0.711 nan 8.300 nan 0.000 0.454 306 S N 3.517 118.927 115.700 -0.482 0.000 2.618 306 S HA 0.886 5.355 4.470 -0.002 0.000 0.277 306 S C -1.075 173.294 174.600 -0.385 0.000 1.138 306 S CA -0.291 57.768 58.200 -0.234 0.000 0.844 306 S CB 1.635 64.756 63.200 -0.132 0.000 1.127 306 S HN 1.062 nan 8.310 nan 0.000 0.474 307 S N -0.207 115.410 115.700 -0.139 0.000 2.570 307 S HA 0.974 5.443 4.470 -0.002 0.000 0.270 307 S C -0.260 174.312 174.600 -0.047 0.000 1.149 307 S CA -0.370 57.766 58.200 -0.107 0.000 0.837 307 S CB 1.084 64.270 63.200 -0.023 0.000 1.124 307 S HN 2.244 nan 8.310 nan 0.000 0.465 308 G N 0.227 109.004 108.800 -0.039 0.000 2.411 308 G HA2 0.486 4.445 3.960 -0.002 0.000 0.295 308 G HA3 0.486 4.445 3.960 -0.002 0.000 0.295 308 G C -1.393 173.496 174.900 -0.019 0.000 1.542 308 G CA -0.469 44.617 45.100 -0.025 0.000 0.814 308 G HN 1.059 nan 8.290 nan 0.000 0.557 309 V N 1.144 121.048 119.914 -0.017 0.000 2.843 309 V HA 0.418 4.537 4.120 -0.002 0.000 0.305 309 V C 1.525 177.610 176.094 -0.014 0.000 1.065 309 V CA 0.871 63.160 62.300 -0.017 0.000 1.116 309 V CB 1.093 32.904 31.823 -0.021 0.000 0.968 309 V HN 2.524 nan 8.190 nan 0.000 0.487 310 A N 3.838 126.652 122.820 -0.011 0.000 1.999 310 A HA -0.203 4.116 4.320 -0.002 0.000 0.261 310 A C 0.368 177.949 177.584 -0.004 0.000 1.316 310 A CA 1.007 53.042 52.037 -0.003 0.000 0.752 310 A CB -1.362 17.635 19.000 -0.004 0.000 1.166 310 A HN 0.854 nan 8.150 nan 0.000 0.311 311 N N 0.045 118.743 118.700 -0.003 0.000 2.685 311 N HA 0.244 4.983 4.740 -0.002 0.000 0.252 311 N C 0.604 176.108 175.510 -0.011 0.000 1.261 311 N CA -0.543 52.500 53.050 -0.012 0.000 0.768 311 N CB 0.756 39.228 38.487 -0.024 0.000 1.304 311 N HN 0.512 nan 8.380 nan 0.000 0.536 312 R N 0.108 120.608 120.500 0.000 0.000 2.346 312 R HA 0.109 4.448 4.340 -0.002 0.000 0.199 312 R C 1.380 177.678 176.300 -0.003 0.000 1.015 312 R CA 0.685 56.792 56.100 0.011 0.000 1.058 312 R CB 0.282 30.598 30.300 0.028 0.000 0.921 312 R HN 0.365 nan 8.270 nan 0.000 0.475 313 G N 0.037 108.826 108.800 -0.019 0.000 2.762 313 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.209 313 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.209 313 G C 0.428 175.299 174.900 -0.049 0.000 1.134 313 G CA -0.195 44.890 45.100 -0.026 0.000 0.781 313 G HN 0.233 nan 8.290 nan 0.000 0.528 314 S N 0.235 115.894 115.700 -0.069 0.000 2.645 314 S HA 0.416 4.885 4.470 -0.002 0.000 0.266 314 S C 1.280 175.785 174.600 -0.159 0.000 1.258 314 S CA -0.058 58.069 58.200 -0.121 0.000 0.990 314 S CB 1.742 64.868 63.200 -0.124 0.000 0.967 314 S HN 0.002 nan 8.310 nan 0.000 0.556 315 S N -0.053 115.474 115.700 -0.288 0.000 2.371 315 S HA 0.140 4.609 4.470 -0.002 0.000 0.224 315 S C 0.648 175.116 174.600 -0.220 0.000 1.029 315 S CA 0.676 58.691 58.200 -0.309 0.000 0.978 315 S CB -0.298 62.510 63.200 -0.653 0.000 0.833 315 S HN 0.564 nan 8.310 nan 0.000 0.466 316 I N 1.319 121.731 120.570 -0.263 0.000 2.509 316 I HA 0.453 4.622 4.170 -0.002 0.000 0.293 316 I C -0.108 175.997 176.117 -0.019 0.000 1.020 316 I CA -0.456 60.819 61.300 -0.040 0.000 1.088 316 I CB 1.729 39.737 38.000 0.014 0.000 1.267 316 I HN 0.087 nan 8.210 nan 0.000 0.430 317 R N 6.685 127.220 120.500 0.059 0.000 2.480 317 R HA 0.638 4.976 4.340 -0.002 0.000 0.306 317 R C -1.402 174.946 176.300 0.080 0.000 0.958 317 R CA -0.569 55.556 56.100 0.042 0.000 0.861 317 R CB 1.635 31.951 30.300 0.027 0.000 1.171 317 R HN 0.594 nan 8.270 nan 0.000 0.445 318 I N 6.477 127.068 120.570 0.034 0.000 2.312 318 I HA 0.283 4.452 4.170 -0.002 0.000 0.291 318 I C -2.011 174.079 176.117 -0.044 0.000 1.031 318 I CA -2.535 58.765 61.300 0.000 0.000 1.293 318 I CB 1.600 39.595 38.000 -0.009 0.000 1.403 318 I HN 0.395 nan 8.210 nan 0.000 0.484 319 P HA 0.025 nan 4.420 nan 0.000 0.262 319 P C 0.682 177.931 177.300 -0.085 0.000 1.182 319 P CA -0.013 63.033 63.100 -0.089 0.000 0.761 319 P CB 0.535 32.123 31.700 -0.186 0.000 0.795 320 R N 2.479 122.954 120.500 -0.042 0.000 2.119 320 R HA -0.185 4.154 4.340 -0.002 0.000 0.246 320 R C 1.776 178.042 176.300 -0.056 0.000 1.146 320 R CA 2.440 58.517 56.100 -0.039 0.000 0.962 320 R CB -0.562 29.727 30.300 -0.018 0.000 0.863 320 R HN 0.497 nan 8.270 nan 0.000 0.442 321 S N 0.074 115.740 115.700 -0.056 0.000 2.368 321 S HA -0.181 4.288 4.470 -0.002 0.000 0.226 321 S C 2.067 176.587 174.600 -0.134 0.000 1.044 321 S CA 1.733 59.891 58.200 -0.070 0.000 1.062 321 S CB -0.651 62.526 63.200 -0.039 0.000 0.931 321 S HN 0.154 nan 8.310 nan 0.000 0.440 322 V N 2.371 122.171 119.914 -0.190 0.000 2.255 322 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 322 V C 2.829 178.820 176.094 -0.171 0.000 1.051 322 V CA 1.786 63.937 62.300 -0.248 0.000 1.018 322 V CB -1.436 30.189 31.823 -0.331 0.000 0.641 322 V HN 0.590 nan 8.190 nan 0.000 0.445 323 A N 0.242 122.992 122.820 -0.117 0.000 1.873 323 A HA -0.301 4.018 4.320 -0.002 0.000 0.218 323 A C 2.473 180.021 177.584 -0.060 0.000 1.193 323 A CA 3.181 55.177 52.037 -0.070 0.000 0.629 323 A CB -0.946 18.024 19.000 -0.050 0.000 0.826 323 A HN 0.549 nan 8.150 nan 0.000 0.447 324 K N -0.229 120.134 120.400 -0.062 0.000 2.211 324 K HA -0.131 4.188 4.320 -0.002 0.000 0.204 324 K C 1.687 178.258 176.600 -0.049 0.000 1.047 324 K CA 1.894 58.154 56.287 -0.044 0.000 0.935 324 K CB -0.647 31.831 32.500 -0.037 0.000 0.728 324 K HN 0.765 nan 8.250 nan 0.000 0.452 325 E N -2.147 117.987 120.200 -0.110 0.000 2.452 325 E HA 0.194 4.543 4.350 -0.002 0.000 0.197 325 E C 1.025 177.583 176.600 -0.070 0.000 1.022 325 E CA 0.300 56.613 56.400 -0.145 0.000 0.890 325 E CB 0.512 29.991 29.700 -0.369 0.000 0.918 325 E HN 0.658 nan 8.360 nan 0.000 0.496 326 G N 1.306 110.081 108.800 -0.042 0.000 2.179 326 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 326 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 326 G C -0.167 174.866 174.900 0.222 0.000 0.977 326 G CA 0.925 46.085 45.100 0.099 0.000 0.641 326 G HN 0.322 nan 8.290 nan 0.000 0.533 327 Y N -3.591 116.723 120.300 0.023 0.000 2.677 327 Y HA 0.728 5.276 4.550 -0.002 0.000 0.334 327 Y C 0.673 176.593 175.900 0.032 0.000 1.196 327 Y CA -0.543 57.581 58.100 0.040 0.000 1.059 327 Y CB 0.777 39.266 38.460 0.048 0.000 1.315 327 Y HN 1.545 nan 8.280 nan 0.000 0.455 328 G N 0.628 109.522 108.800 0.156 0.000 2.350 328 G HA2 0.287 4.246 3.960 -0.002 0.000 0.085 328 G HA3 0.287 4.246 3.960 -0.002 0.000 0.085 328 G C -1.709 173.308 174.900 0.195 0.000 1.159 328 G CA 0.017 45.179 45.100 0.102 0.000 1.146 328 G HN 1.562 nan 8.290 nan 0.000 0.449 329 Y N -0.589 119.763 120.300 0.087 0.000 2.655 329 Y HA 0.839 5.388 4.550 -0.001 0.000 0.336 329 Y C -0.620 175.367 175.900 0.144 0.000 1.154 329 Y CA -1.921 56.220 58.100 0.069 0.000 1.055 329 Y CB 0.889 39.343 38.460 -0.010 0.000 1.295 329 Y HN 1.132 nan 8.280 nan 0.000 0.465 330 F N -0.752 119.343 119.950 0.242 0.000 2.575 330 F HA 0.740 5.267 4.527 -0.001 0.000 0.330 330 F C -0.652 175.334 175.800 0.310 0.000 1.056 330 F CA -1.329 56.765 58.000 0.156 0.000 0.964 330 F CB 1.994 41.064 39.000 0.115 0.000 1.258 330 F HN 0.680 nan 8.300 nan 0.000 0.484 331 E N 1.566 121.984 120.200 0.362 0.000 2.114 331 E HA 0.114 4.463 4.350 -0.002 0.000 0.266 331 E C -1.608 175.141 176.600 0.249 0.000 0.896 331 E CA -0.712 55.837 56.400 0.249 0.000 0.750 331 E CB 0.804 30.631 29.700 0.211 0.000 1.121 331 E HN 0.679 nan 8.360 nan 0.000 0.413 332 D N 4.313 124.859 120.400 0.244 0.000 2.339 332 D HA 0.076 4.715 4.640 -0.002 0.000 0.241 332 D C 0.355 176.658 176.300 0.006 0.000 1.183 332 D CA -0.125 54.015 54.000 0.234 0.000 0.859 332 D CB 0.651 41.682 40.800 0.385 0.000 1.067 332 D HN 0.503 nan 8.370 nan 0.000 0.484 333 R N 3.197 123.619 120.500 -0.129 0.000 2.334 333 R HA 0.166 4.505 4.340 -0.002 0.000 0.220 333 R C 1.477 177.683 176.300 -0.158 0.000 0.917 333 R CA -0.124 55.689 56.100 -0.478 0.000 1.073 333 R CB 0.571 30.537 30.300 -0.557 0.000 1.056 333 R HN 0.304 nan 8.270 nan 0.000 0.506 334 R N 1.059 121.593 120.500 0.056 0.000 2.075 334 R HA 0.041 4.380 4.340 -0.002 0.000 0.226 334 R C -1.554 174.845 176.300 0.165 0.000 1.114 334 R CA 0.242 56.469 56.100 0.211 0.000 0.972 334 R CB -1.278 29.294 30.300 0.453 0.000 0.869 334 R HN 0.142 nan 8.270 nan 0.000 0.437 335 P HA 0.015 nan 4.420 nan 0.000 0.268 335 P C -0.863 176.402 177.300 -0.059 0.000 1.205 335 P CA 0.303 63.206 63.100 -0.328 0.000 0.771 335 P CB 0.975 32.288 31.700 -0.646 0.000 0.858 336 A N 2.417 125.229 122.820 -0.013 0.000 2.287 336 A HA 0.266 4.585 4.320 -0.002 0.000 0.273 336 A C 1.943 179.526 177.584 -0.002 0.000 1.091 336 A CA 0.213 52.264 52.037 0.024 0.000 0.817 336 A CB -0.160 18.860 19.000 0.034 0.000 1.069 336 A HN 0.502 nan 8.150 nan 0.000 0.492 337 S N 0.492 116.217 115.700 0.041 0.000 2.402 337 S HA -0.199 4.270 4.470 -0.002 0.000 0.233 337 S C 1.373 176.014 174.600 0.068 0.000 1.030 337 S CA 1.990 60.241 58.200 0.085 0.000 1.003 337 S CB -0.658 62.644 63.200 0.170 0.000 0.813 337 S HN 0.911 nan 8.310 nan 0.000 0.477 338 N N 0.870 119.596 118.700 0.043 0.000 2.370 338 N HA 0.079 4.818 4.740 -0.002 0.000 0.198 338 N C 0.145 175.614 175.510 -0.068 0.000 1.156 338 N CA -0.261 52.789 53.050 0.001 0.000 0.839 338 N CB -0.764 37.752 38.487 0.049 0.000 0.989 338 N HN 0.350 nan 8.380 nan 0.000 0.468 339 I N 1.496 122.004 120.570 -0.103 0.000 2.892 339 I HA 0.033 4.202 4.170 -0.002 0.000 0.287 339 I C -0.018 176.005 176.117 -0.156 0.000 1.205 339 I CA -0.944 60.300 61.300 -0.092 0.000 1.409 339 I CB 0.383 38.296 38.000 -0.144 0.000 1.367 339 I HN 0.087 nan 8.210 nan 0.000 0.597 340 D N 8.943 129.346 120.400 0.005 0.000 2.365 340 D HA 0.220 4.859 4.640 -0.002 0.000 0.237 340 D C -1.710 174.575 176.300 -0.026 0.000 1.190 340 D CA -2.169 51.879 54.000 0.080 0.000 0.867 340 D CB 1.295 42.339 40.800 0.407 0.000 1.050 340 D HN 0.301 nan 8.370 nan 0.000 0.491 341 P HA -0.228 nan 4.420 nan 0.000 0.217 341 P C 0.977 178.217 177.300 -0.101 0.000 1.148 341 P CA 1.134 64.044 63.100 -0.316 0.000 0.828 341 P CB 0.098 31.468 31.700 -0.550 0.000 0.783 342 Y N 0.001 120.414 120.300 0.187 0.000 2.128 342 Y HA -0.136 4.412 4.550 -0.002 0.000 0.284 342 Y C 2.801 178.811 175.900 0.184 0.000 1.154 342 Y CA 0.756 59.005 58.100 0.249 0.000 1.149 342 Y CB -1.635 37.031 38.460 0.344 0.000 0.976 342 Y HN -0.150 nan 8.280 nan 0.000 0.505 343 L N -1.502 119.928 121.223 0.345 0.000 2.027 343 L HA -0.185 4.154 4.340 -0.002 0.000 0.206 343 L C 2.340 179.280 176.870 0.116 0.000 1.074 343 L CA 0.890 55.866 54.840 0.227 0.000 0.745 343 L CB -0.846 41.383 42.059 0.285 0.000 0.898 343 L HN 0.079 nan 8.230 nan 0.000 0.433 344 V N 0.176 120.126 119.914 0.060 0.000 2.237 344 V HA -0.295 3.824 4.120 -0.002 0.000 0.245 344 V C 2.789 178.846 176.094 -0.061 0.000 1.046 344 V CA 2.514 64.807 62.300 -0.012 0.000 1.007 344 V CB -0.815 30.898 31.823 -0.182 0.000 0.638 344 V HN 0.675 nan 8.190 nan 0.000 0.445 345 T N -1.660 112.785 114.554 -0.182 0.000 2.833 345 T HA -0.093 4.255 4.350 -0.002 0.000 0.269 345 T C 1.915 176.648 174.700 0.054 0.000 1.054 345 T CA 1.514 63.376 62.100 -0.398 0.000 1.135 345 T CB -0.864 67.561 68.868 -0.739 0.000 0.869 345 T HN 0.487 nan 8.240 nan 0.000 0.466 346 G N 1.420 110.256 108.800 0.060 0.000 2.484 346 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.215 346 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.215 346 G C 1.486 176.340 174.900 -0.076 0.000 1.219 346 G CA 0.697 45.736 45.100 -0.101 0.000 0.791 346 G HN 0.536 nan 8.290 nan 0.000 0.550 347 I N 0.132 120.677 120.570 -0.041 0.000 2.614 347 I HA -0.088 4.081 4.170 -0.002 0.000 0.258 347 I C 2.621 178.748 176.117 0.016 0.000 1.189 347 I CA 1.117 62.376 61.300 -0.070 0.000 1.462 347 I CB 0.043 37.915 38.000 -0.213 0.000 1.092 347 I HN 0.287 nan 8.210 nan 0.000 0.442 348 M N 0.033 119.693 119.600 0.101 0.000 2.086 348 M HA -0.266 4.213 4.480 -0.002 0.000 0.261 348 M C 2.521 179.024 176.300 0.338 0.000 1.067 348 M CA 2.090 57.598 55.300 0.347 0.000 1.116 348 M CB -0.732 32.150 32.600 0.471 0.000 1.348 348 M HN 0.453 nan 8.290 nan 0.000 0.407 349 C N 0.576 120.054 119.300 0.297 0.000 2.432 349 C HA -0.179 4.280 4.460 -0.002 0.000 0.277 349 C C 2.666 177.658 174.990 0.004 0.000 1.249 349 C CA 1.842 60.966 59.018 0.177 0.000 1.725 349 C CB -1.305 26.520 27.740 0.141 0.000 2.028 349 C HN 0.799 nan 8.230 nan 0.000 0.477 350 E N 0.084 120.291 120.200 0.011 0.000 2.086 350 E HA -0.295 4.054 4.350 -0.002 0.000 0.200 350 E C 2.000 178.626 176.600 0.043 0.000 1.012 350 E CA 2.505 58.916 56.400 0.018 0.000 0.812 350 E CB -0.389 29.324 29.700 0.021 0.000 0.743 350 E HN 0.791 nan 8.360 nan 0.000 0.453 351 T N -2.249 112.376 114.554 0.118 0.000 3.051 351 T HA 0.091 4.440 4.350 -0.002 0.000 0.255 351 T C 1.786 176.530 174.700 0.073 0.000 1.085 351 T CA 0.670 62.834 62.100 0.106 0.000 1.109 351 T CB 0.303 69.264 68.868 0.155 0.000 0.921 351 T HN 0.072 nan 8.240 nan 0.000 0.488 352 V N 0.363 120.341 119.914 0.106 0.000 2.500 352 V HA 0.044 4.163 4.120 -0.002 0.000 0.243 352 V C 2.749 178.850 176.094 0.011 0.000 1.039 352 V CA 1.168 63.528 62.300 0.100 0.000 1.053 352 V CB -0.260 31.693 31.823 0.217 0.000 0.695 352 V HN 0.640 nan 8.190 nan 0.000 0.463 353 C N -0.391 118.840 119.300 -0.114 0.000 2.611 353 C HA 0.631 5.090 4.460 -0.002 0.000 0.282 353 C C 1.176 175.983 174.990 -0.305 0.000 1.321 353 C CA 0.264 59.086 59.018 -0.327 0.000 1.747 353 C CB -0.443 26.839 27.740 -0.764 0.000 2.124 353 C HN 0.740 nan 8.230 nan 0.000 0.531 354 G N 0.178 108.867 108.800 -0.186 0.000 2.521 354 G HA2 0.466 4.425 3.960 -0.002 0.000 0.589 354 G HA3 0.466 4.425 3.960 -0.002 0.000 0.589 354 G C -0.543 174.460 174.900 0.170 0.000 1.501 354 G CA -0.413 44.726 45.100 0.064 0.000 0.887 354 G HN 0.595 nan 8.290 nan 0.000 0.654 355 A N 1.021 123.908 122.820 0.111 0.000 2.387 355 A HA 0.787 5.106 4.320 -0.002 0.000 0.251 355 A C 0.567 178.217 177.584 0.109 0.000 1.113 355 A CA 0.413 52.507 52.037 0.095 0.000 0.794 355 A CB 0.247 19.276 19.000 0.049 0.000 1.069 355 A HN 1.402 nan 8.150 nan 0.000 0.506 356 I N -0.627 119.981 120.570 0.063 0.000 2.722 356 I HA 0.212 4.381 4.170 -0.002 0.000 0.295 356 I C 0.220 176.347 176.117 0.017 0.000 1.161 356 I CA -0.569 60.751 61.300 0.034 0.000 1.032 356 I CB 2.353 40.366 38.000 0.021 0.000 1.244 356 I HN 0.914 nan 8.210 nan 0.000 0.421 357 D N 2.864 123.270 120.400 0.010 0.000 2.317 357 D HA -0.147 4.492 4.640 -0.002 0.000 0.211 357 D C 1.081 177.384 176.300 0.006 0.000 0.966 357 D CA 0.834 54.839 54.000 0.008 0.000 0.876 357 D CB -0.010 40.794 40.800 0.006 0.000 0.927 357 D HN 0.552 nan 8.370 nan 0.000 0.519 358 N N 1.161 119.863 118.700 0.003 0.000 2.409 358 N HA -0.014 4.725 4.740 -0.002 0.000 0.179 358 N C -0.306 175.205 175.510 0.002 0.000 1.032 358 N CA 0.675 53.727 53.050 0.002 0.000 0.898 358 N CB 0.345 38.829 38.487 -0.006 0.000 0.971 358 N HN 0.277 nan 8.380 nan 0.000 0.441 359 A N -0.862 121.958 122.820 0.000 0.000 2.589 359 A HA 0.445 4.764 4.320 -0.002 0.000 0.296 359 A C -2.004 175.578 177.584 -0.003 0.000 1.062 359 A CA -0.768 51.267 52.037 -0.004 0.000 0.686 359 A CB 1.217 20.204 19.000 -0.022 0.000 1.282 359 A HN 0.154 nan 8.150 nan 0.000 0.404 360 D N 2.586 122.983 120.400 -0.005 0.000 2.469 360 D HA 0.393 5.032 4.640 -0.002 0.000 0.251 360 D C 0.849 177.136 176.300 -0.021 0.000 1.173 360 D CA -0.531 53.463 54.000 -0.011 0.000 0.882 360 D CB 0.905 41.699 40.800 -0.010 0.000 1.129 360 D HN 0.260 nan 8.370 nan 0.000 0.549 361 M N 1.500 121.083 119.600 -0.030 0.000 2.080 361 M HA -0.135 4.344 4.480 -0.002 0.000 0.260 361 M C 2.143 178.406 176.300 -0.062 0.000 1.068 361 M CA 1.487 56.763 55.300 -0.039 0.000 1.109 361 M CB -1.479 31.094 32.600 -0.045 0.000 1.342 361 M HN 0.555 nan 8.290 nan 0.000 0.405 362 T N -0.337 114.160 114.554 -0.096 0.000 2.833 362 T HA -0.143 4.206 4.350 -0.002 0.000 0.269 362 T C 1.862 176.466 174.700 -0.160 0.000 1.054 362 T CA 1.349 63.336 62.100 -0.190 0.000 1.135 362 T CB 0.037 68.798 68.868 -0.178 0.000 0.869 362 T HN 0.373 nan 8.240 nan 0.000 0.466 363 K N 0.479 120.839 120.400 -0.066 0.000 2.097 363 K HA -0.028 4.290 4.320 -0.002 0.000 0.205 363 K C 1.160 177.784 176.600 0.040 0.000 1.050 363 K CA 0.854 57.132 56.287 -0.015 0.000 0.938 363 K CB -0.184 32.312 32.500 -0.007 0.000 0.718 363 K HN 0.372 nan 8.250 nan 0.000 0.442 364 E N 0.743 120.958 120.200 0.024 0.000 1.943 364 E HA -0.105 4.244 4.350 -0.002 0.000 0.254 364 E C -1.334 175.342 176.600 0.127 0.000 1.239 364 E CA 0.488 56.891 56.400 0.005 0.000 1.027 364 E CB -0.547 29.117 29.700 -0.060 0.000 1.087 364 E HN 0.028 nan 8.360 nan 0.000 0.437 365 F N 2.575 122.420 119.950 -0.174 0.000 3.271 365 F HA 0.110 4.636 4.527 -0.002 0.000 0.432 365 F C -0.664 175.084 175.800 -0.088 0.000 1.038 365 F CA -0.581 57.340 58.000 -0.131 0.000 1.301 365 F CB 0.285 39.232 39.000 -0.087 0.000 2.756 365 F HN 0.362 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.160 120.200 -0.067 0.000 2.725 366 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 366 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 366 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440