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 4pgm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.335 177.300 0.058 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 K N 1.669 122.103 120.400 0.056 0.000 2.397 2 K HA 0.752 5.081 4.320 0.015 0.000 0.253 2 K C -1.625 175.015 176.600 0.066 0.000 0.932 2 K CA -0.828 55.497 56.287 0.064 0.000 0.795 2 K CB 1.798 34.326 32.500 0.047 0.000 1.159 2 K HN 0.463 nan 8.250 nan 0.000 0.424 3 L N 3.853 125.129 121.223 0.088 0.000 2.401 3 L HA 0.584 4.933 4.340 0.015 0.000 0.266 3 L C -1.801 175.115 176.870 0.078 0.000 0.991 3 L CA -0.590 54.310 54.840 0.100 0.000 0.818 3 L CB 2.217 44.362 42.059 0.143 0.000 1.321 3 L HN 0.340 nan 8.230 nan 0.000 0.413 4 V N 4.784 124.731 119.914 0.055 0.000 2.483 4 V HA 0.535 4.664 4.120 0.015 0.000 0.297 4 V C -0.698 175.416 176.094 0.033 0.000 1.027 4 V CA -0.595 61.714 62.300 0.015 0.000 0.855 4 V CB 1.389 33.199 31.823 -0.021 0.000 0.995 4 V HN 0.554 nan 8.190 nan 0.000 0.424 5 L N 5.122 126.364 121.223 0.032 0.000 2.309 5 L HA 0.736 5.085 4.340 0.015 0.000 0.282 5 L C -0.168 176.715 176.870 0.021 0.000 1.036 5 L CA -0.213 54.646 54.840 0.032 0.000 0.806 5 L CB 1.876 43.969 42.059 0.057 0.000 1.220 5 L HN 0.508 nan 8.230 nan 0.000 0.429 6 V N 3.751 123.681 119.914 0.027 0.000 2.524 6 V HA 0.459 4.588 4.120 0.015 0.000 0.297 6 V C -0.136 175.978 176.094 0.033 0.000 1.035 6 V CA -0.853 61.467 62.300 0.034 0.000 0.867 6 V CB 1.825 33.665 31.823 0.028 0.000 1.004 6 V HN 0.664 nan 8.190 nan 0.000 0.426 7 R N 3.329 123.850 120.500 0.036 0.000 2.221 7 R HA 0.419 4.768 4.340 0.015 0.000 0.327 7 R C 0.241 176.518 176.300 -0.039 0.000 1.033 7 R CA -0.572 55.524 56.100 -0.008 0.000 0.887 7 R CB 0.626 30.913 30.300 -0.021 0.000 1.057 7 R HN 0.995 nan 8.270 nan 0.000 0.455 8 H N 1.577 120.658 119.070 0.018 0.000 2.836 8 H HA 0.242 4.808 4.556 0.016 0.000 0.368 8 H C 0.665 176.028 175.328 0.058 0.000 1.164 8 H CA -0.051 56.017 56.048 0.032 0.000 1.425 8 H CB 0.471 30.254 29.762 0.035 0.000 1.414 8 H HN 0.703 nan 8.280 nan 0.000 0.614 9 G N 0.818 109.674 108.800 0.093 0.000 2.570 9 G HA2 0.114 4.083 3.960 0.015 0.000 0.276 9 G HA3 0.114 4.083 3.960 0.015 0.000 0.276 9 G C -0.535 174.438 174.900 0.121 0.000 1.346 9 G CA -0.929 44.204 45.100 0.054 0.000 1.034 9 G HN 0.815 nan 8.290 nan 0.000 0.512 10 Q N -0.513 119.346 119.800 0.098 0.000 2.395 10 Q HA 0.285 4.633 4.340 0.015 0.000 0.271 10 Q C 0.266 176.374 176.000 0.180 0.000 1.026 10 Q CA 0.022 55.903 55.803 0.130 0.000 0.900 10 Q CB 0.727 29.516 28.738 0.085 0.000 1.266 10 Q HN 0.520 nan 8.270 nan 0.000 0.430 11 S N 1.070 116.891 115.700 0.202 0.000 2.616 11 S HA 0.121 4.600 4.470 0.015 0.000 0.277 11 S C 0.577 175.272 174.600 0.158 0.000 1.234 11 S CA -0.925 57.377 58.200 0.171 0.000 1.028 11 S CB 1.390 64.698 63.200 0.179 0.000 0.988 11 S HN 0.636 nan 8.310 nan 0.000 0.522 12 E N 0.308 120.592 120.200 0.139 0.000 2.130 12 E HA -0.183 4.176 4.350 0.015 0.000 0.196 12 E C 0.846 177.616 176.600 0.285 0.000 0.998 12 E CA 1.532 58.036 56.400 0.175 0.000 0.806 12 E CB -0.112 29.687 29.700 0.164 0.000 0.738 12 E HN 0.792 nan 8.360 nan 0.000 0.459 13 W N 1.190 122.502 121.300 0.020 0.000 2.467 13 W HA -0.028 4.642 4.660 0.016 0.000 0.275 13 W C 2.030 178.534 176.519 -0.024 0.000 1.239 13 W CA 0.220 57.560 57.345 -0.008 0.000 1.266 13 W CB -0.695 28.759 29.460 -0.010 0.000 1.112 13 W HN 0.110 nan 8.180 nan 0.000 0.576 14 N N 0.588 119.429 118.700 0.235 0.000 2.188 14 N HA -0.150 4.599 4.740 0.015 0.000 0.184 14 N C 1.349 176.898 175.510 0.065 0.000 1.018 14 N CA 1.239 54.365 53.050 0.127 0.000 0.858 14 N CB -0.027 38.547 38.487 0.145 0.000 0.989 14 N HN 0.279 nan 8.380 nan 0.000 0.426 15 E N 0.459 120.706 120.200 0.079 0.000 2.204 15 E HA -0.135 4.224 4.350 0.015 0.000 0.194 15 E C 0.835 177.441 176.600 0.011 0.000 0.989 15 E CA 0.773 57.200 56.400 0.044 0.000 0.824 15 E CB 0.052 29.785 29.700 0.056 0.000 0.756 15 E HN 0.565 nan 8.360 nan 0.000 0.477 16 K N 0.371 120.770 120.400 -0.001 0.000 2.493 16 K HA 0.157 4.486 4.320 0.015 0.000 0.207 16 K C 0.094 176.619 176.600 -0.124 0.000 1.033 16 K CA -0.180 56.071 56.287 -0.060 0.000 1.161 16 K CB -0.112 32.344 32.500 -0.073 0.000 0.873 16 K HN -0.057 nan 8.250 nan 0.000 0.491 17 N N 1.135 119.767 118.700 -0.115 0.000 2.735 17 N HA -0.156 4.593 4.740 0.015 0.000 0.248 17 N C -1.188 174.134 175.510 -0.314 0.000 1.083 17 N CA 0.077 53.014 53.050 -0.188 0.000 0.703 17 N CB -0.580 37.807 38.487 -0.165 0.000 1.005 17 N HN 0.348 nan 8.380 nan 0.000 0.550 18 L N 0.946 121.992 121.223 -0.294 0.000 2.334 18 L HA 0.513 4.862 4.340 0.015 0.000 0.276 18 L C 0.037 176.770 176.870 -0.228 0.000 1.014 18 L CA -0.850 53.748 54.840 -0.402 0.000 0.815 18 L CB 0.930 42.584 42.059 -0.675 0.000 1.268 18 L HN -0.084 nan 8.230 nan 0.000 0.428 19 F N 0.940 120.800 119.950 -0.150 0.000 2.471 19 F HA 0.086 4.622 4.527 0.015 0.000 0.365 19 F C 1.562 177.477 175.800 0.191 0.000 1.095 19 F CA -0.247 57.662 58.000 -0.153 0.000 1.174 19 F CB 0.985 39.655 39.000 -0.549 0.000 1.105 19 F HN 0.589 nan 8.300 nan 0.000 0.535 20 T N 0.559 115.413 114.554 0.500 0.000 2.837 20 T HA 0.373 4.732 4.350 0.015 0.000 0.248 20 T C 1.631 176.506 174.700 0.291 0.000 1.033 20 T CA 0.553 62.917 62.100 0.439 0.000 1.150 20 T CB -0.863 68.151 68.868 0.243 0.000 0.865 20 T HN 0.884 nan 8.240 nan 0.000 0.425 21 G N 0.937 109.946 108.800 0.349 0.000 2.583 21 G HA2 -0.279 3.690 3.960 0.015 0.000 0.292 21 G HA3 -0.279 3.690 3.960 0.015 0.000 0.292 21 G C 0.312 175.317 174.900 0.174 0.000 1.203 21 G CA 0.336 45.585 45.100 0.248 0.000 0.987 21 G HN 0.507 nan 8.290 nan 0.000 0.554 22 W N 1.009 122.156 121.300 -0.255 0.000 3.180 22 W HA 0.469 5.136 4.660 0.012 0.000 0.254 22 W C 1.333 177.770 176.519 -0.137 0.000 1.318 22 W CA -0.013 57.212 57.345 -0.200 0.000 1.608 22 W CB -0.758 28.571 29.460 -0.219 0.000 1.124 22 W HN 0.354 nan 8.180 nan 0.000 0.694 23 V N 1.695 121.627 119.914 0.031 0.000 2.585 23 V HA -0.141 3.988 4.120 0.015 0.000 0.296 23 V C 0.510 176.484 176.094 -0.199 0.000 1.035 23 V CA 0.104 62.344 62.300 -0.099 0.000 1.084 23 V CB 0.628 32.262 31.823 -0.314 0.000 0.953 23 V HN -0.167 nan 8.190 nan 0.000 0.483 24 D N 3.993 124.302 120.400 -0.152 0.000 2.801 24 D HA 0.199 4.848 4.640 0.015 0.000 0.232 24 D C 0.140 176.302 176.300 -0.230 0.000 1.128 24 D CA -0.135 53.771 54.000 -0.158 0.000 1.003 24 D CB 0.040 40.790 40.800 -0.085 0.000 1.110 24 D HN 0.484 nan 8.370 nan 0.000 0.477 25 V N 0.017 119.720 119.914 -0.353 0.000 2.953 25 V HA 0.519 4.648 4.120 0.015 0.000 0.304 25 V C 0.219 176.200 176.094 -0.188 0.000 1.073 25 V CA -0.698 61.374 62.300 -0.379 0.000 1.064 25 V CB 1.189 32.639 31.823 -0.621 0.000 1.047 25 V HN 0.245 nan 8.190 nan 0.000 0.478 26 K N 2.999 123.331 120.400 -0.113 0.000 2.210 26 K HA 0.735 5.064 4.320 0.015 0.000 0.236 26 K C -0.566 176.027 176.600 -0.012 0.000 1.016 26 K CA -0.986 55.267 56.287 -0.057 0.000 0.913 26 K CB 0.679 33.159 32.500 -0.033 0.000 1.141 26 K HN 0.542 nan 8.250 nan 0.000 0.462 27 L N 1.465 122.693 121.223 0.009 0.000 2.483 27 L HA 0.113 4.462 4.340 0.015 0.000 0.275 27 L C 0.038 176.943 176.870 0.059 0.000 1.220 27 L CA 0.897 55.768 54.840 0.052 0.000 0.833 27 L CB 0.776 42.865 42.059 0.050 0.000 1.102 27 L HN 0.959 nan 8.230 nan 0.000 0.490 28 S N 2.197 117.943 115.700 0.077 0.000 2.693 28 S HA 0.581 5.060 4.470 0.015 0.000 0.276 28 S C 1.099 175.732 174.600 0.054 0.000 1.192 28 S CA -0.251 57.989 58.200 0.067 0.000 0.994 28 S CB 1.114 64.358 63.200 0.074 0.000 1.012 28 S HN 0.805 nan 8.310 nan 0.000 0.550 29 A N 1.636 124.484 122.820 0.046 0.000 1.908 29 A HA -0.140 4.189 4.320 0.015 0.000 0.218 29 A C 2.220 179.827 177.584 0.037 0.000 1.181 29 A CA 1.733 53.793 52.037 0.038 0.000 0.627 29 A CB -0.888 18.132 19.000 0.032 0.000 0.818 29 A HN 0.917 nan 8.150 nan 0.000 0.445 30 K N -0.664 119.760 120.400 0.039 0.000 2.228 30 K HA 0.019 4.348 4.320 0.015 0.000 0.202 30 K C 1.950 178.576 176.600 0.044 0.000 1.051 30 K CA 1.246 57.555 56.287 0.037 0.000 0.960 30 K CB -0.913 31.606 32.500 0.032 0.000 0.743 30 K HN 0.296 nan 8.250 nan 0.000 0.458 31 G N 2.138 110.972 108.800 0.057 0.000 2.446 31 G HA2 -0.304 3.665 3.960 0.015 0.000 0.217 31 G HA3 -0.304 3.665 3.960 0.015 0.000 0.217 31 G C 1.522 176.461 174.900 0.065 0.000 1.168 31 G CA 0.697 45.842 45.100 0.075 0.000 0.771 31 G HN 0.430 nan 8.290 nan 0.000 0.551 32 Q N -0.284 119.548 119.800 0.053 0.000 2.170 32 Q HA -0.119 4.230 4.340 0.015 0.000 0.203 32 Q C 2.746 178.768 176.000 0.037 0.000 0.976 32 Q CA 1.357 57.185 55.803 0.042 0.000 0.858 32 Q CB -0.135 28.624 28.738 0.035 0.000 0.907 32 Q HN 0.610 nan 8.270 nan 0.000 0.433 33 Q N 0.440 120.261 119.800 0.035 0.000 2.123 33 Q HA -0.142 4.207 4.340 0.015 0.000 0.199 33 Q C 1.799 177.817 176.000 0.031 0.000 0.966 33 Q CA 0.956 56.777 55.803 0.030 0.000 0.845 33 Q CB 0.098 28.852 28.738 0.026 0.000 0.907 33 Q HN 0.410 nan 8.270 nan 0.000 0.439 34 E N 0.654 120.874 120.200 0.034 0.000 2.110 34 E HA -0.180 4.179 4.350 0.015 0.000 0.193 34 E C 1.998 178.620 176.600 0.037 0.000 0.988 34 E CA 0.811 57.231 56.400 0.033 0.000 0.804 34 E CB -0.103 29.617 29.700 0.033 0.000 0.745 34 E HN 0.341 nan 8.360 nan 0.000 0.458 35 A N 1.728 124.573 122.820 0.042 0.000 1.883 35 A HA -0.178 4.151 4.320 0.015 0.000 0.217 35 A C 2.434 180.037 177.584 0.031 0.000 1.186 35 A CA 1.873 53.934 52.037 0.040 0.000 0.624 35 A CB -0.710 18.314 19.000 0.041 0.000 0.822 35 A HN 0.303 nan 8.150 nan 0.000 0.444 36 A N -0.170 122.667 122.820 0.030 0.000 1.883 36 A HA -0.185 4.144 4.320 0.015 0.000 0.217 36 A C 2.193 179.794 177.584 0.028 0.000 1.186 36 A CA 2.230 54.284 52.037 0.027 0.000 0.624 36 A CB -0.491 18.524 19.000 0.026 0.000 0.822 36 A HN 0.550 nan 8.150 nan 0.000 0.444 37 R N 0.048 120.565 120.500 0.028 0.000 2.091 37 R HA -0.075 4.274 4.340 0.015 0.000 0.238 37 R C 2.153 178.472 176.300 0.031 0.000 1.136 37 R CA 2.010 58.126 56.100 0.028 0.000 0.959 37 R CB -0.694 29.621 30.300 0.026 0.000 0.856 37 R HN 0.391 nan 8.270 nan 0.000 0.437 38 A N -0.228 122.611 122.820 0.032 0.000 1.877 38 A HA -0.020 4.309 4.320 0.015 0.000 0.216 38 A C 2.450 180.051 177.584 0.028 0.000 1.186 38 A CA 1.658 53.715 52.037 0.033 0.000 0.620 38 A CB -1.510 17.511 19.000 0.035 0.000 0.822 38 A HN 0.565 nan 8.150 nan 0.000 0.443 39 G N -0.774 108.042 108.800 0.027 0.000 2.422 39 G HA2 -0.224 3.745 3.960 0.015 0.000 0.218 39 G HA3 -0.224 3.745 3.960 0.015 0.000 0.218 39 G C 1.427 176.348 174.900 0.035 0.000 1.146 39 G CA 1.300 46.416 45.100 0.027 0.000 0.769 39 G HN 0.550 nan 8.290 nan 0.000 0.547 40 E N -0.398 119.823 120.200 0.034 0.000 2.058 40 E HA -0.105 4.254 4.350 0.015 0.000 0.194 40 E C 2.389 179.013 176.600 0.039 0.000 0.997 40 E CA 0.639 57.062 56.400 0.037 0.000 0.801 40 E CB -0.307 29.413 29.700 0.033 0.000 0.746 40 E HN 0.267 nan 8.360 nan 0.000 0.450 41 L N -0.056 121.188 121.223 0.034 0.000 2.083 41 L HA -0.119 4.230 4.340 0.015 0.000 0.209 41 L C 2.004 178.889 176.870 0.025 0.000 1.083 41 L CA 1.238 56.098 54.840 0.033 0.000 0.752 41 L CB -0.672 41.409 42.059 0.036 0.000 0.899 41 L HN 0.241 nan 8.230 nan 0.000 0.433 42 L N -0.336 120.899 121.223 0.021 0.000 2.012 42 L HA -0.249 4.100 4.340 0.015 0.000 0.210 42 L C 2.581 179.461 176.870 0.017 0.000 1.073 42 L CA 1.816 56.659 54.840 0.005 0.000 0.748 42 L CB -0.873 41.195 42.059 0.015 0.000 0.891 42 L HN 0.318 nan 8.230 nan 0.000 0.431 43 K N -0.726 119.712 120.400 0.064 0.000 2.001 43 K HA -0.210 4.119 4.320 0.015 0.000 0.208 43 K C 2.111 178.766 176.600 0.091 0.000 1.048 43 K CA 1.456 57.814 56.287 0.119 0.000 0.932 43 K CB -0.156 32.412 32.500 0.114 0.000 0.715 43 K HN 0.325 nan 8.250 nan 0.000 0.437 44 E N 0.423 120.659 120.200 0.059 0.000 2.070 44 E HA -0.208 4.151 4.350 0.015 0.000 0.197 44 E C 1.157 177.776 176.600 0.032 0.000 1.004 44 E CA 1.319 57.748 56.400 0.048 0.000 0.805 44 E CB 0.197 29.921 29.700 0.039 0.000 0.744 44 E HN 0.084 nan 8.360 nan 0.000 0.451 45 K N 0.616 121.022 120.400 0.011 0.000 2.505 45 K HA 0.019 4.348 4.320 0.015 0.000 0.192 45 K C -0.014 176.541 176.600 -0.074 0.000 1.025 45 K CA 0.191 56.475 56.287 -0.005 0.000 1.086 45 K CB 0.115 32.629 32.500 0.023 0.000 0.840 45 K HN 0.172 nan 8.250 nan 0.000 0.514 46 K N 0.166 120.487 120.400 -0.132 0.000 3.150 46 K HA -0.132 4.197 4.320 0.015 0.000 0.267 46 K C -0.800 175.310 176.600 -0.816 0.000 1.028 46 K CA 0.221 56.266 56.287 -0.404 0.000 0.753 46 K CB -1.820 30.590 32.500 -0.149 0.000 1.288 46 K HN -0.110 nan 8.250 nan 0.000 0.473 47 V N 2.110 121.640 119.914 -0.640 0.000 2.334 47 V HA 0.278 4.407 4.120 0.015 0.000 0.281 47 V C -0.593 175.256 176.094 -0.407 0.000 1.016 47 V CA -0.577 61.441 62.300 -0.470 0.000 0.832 47 V CB 0.440 32.147 31.823 -0.193 0.000 0.999 47 V HN 0.170 nan 8.190 nan 0.000 0.439 48 Y N 6.622 126.931 120.300 0.015 0.000 2.587 48 Y HA 0.466 5.025 4.550 0.015 0.000 0.328 48 Y C -2.057 173.823 175.900 -0.033 0.000 0.980 48 Y CA -3.848 54.248 58.100 -0.006 0.000 1.272 48 Y CB 0.537 39.011 38.460 0.024 0.000 1.094 48 Y HN 0.438 nan 8.280 nan 0.000 0.503 49 P HA 0.033 nan 4.420 nan 0.000 0.268 49 P C -0.120 177.138 177.300 -0.069 0.000 1.205 49 P CA 0.096 63.192 63.100 -0.008 0.000 0.771 49 P CB 1.784 33.463 31.700 -0.035 0.000 0.858 50 D N 0.544 120.918 120.400 -0.044 0.000 2.327 50 D HA 0.084 4.733 4.640 0.015 0.000 0.205 50 D C 0.517 176.744 176.300 -0.121 0.000 0.989 50 D CA 0.812 54.769 54.000 -0.071 0.000 0.873 50 D CB 0.617 41.430 40.800 0.021 0.000 0.955 50 D HN 0.142 nan 8.370 nan 0.000 0.515 51 V N 0.881 120.736 119.914 -0.098 0.000 3.114 51 V HA 0.426 4.555 4.120 0.015 0.000 0.308 51 V C -1.008 175.001 176.094 -0.141 0.000 1.168 51 V CA -1.071 61.145 62.300 -0.139 0.000 1.015 51 V CB 2.995 34.756 31.823 -0.103 0.000 1.050 51 V HN -0.117 nan 8.190 nan 0.000 0.433 52 L N 2.412 123.493 121.223 -0.238 0.000 2.386 52 L HA 0.758 5.107 4.340 0.015 0.000 0.271 52 L C -1.770 174.933 176.870 -0.278 0.000 0.993 52 L CA -0.075 54.668 54.840 -0.162 0.000 0.819 52 L CB 1.805 43.785 42.059 -0.133 0.000 1.294 52 L HN 0.595 nan 8.230 nan 0.000 0.414 53 Y N 2.291 122.601 120.300 0.017 0.000 2.409 53 Y HA 0.751 5.309 4.550 0.014 0.000 0.343 53 Y C 0.232 176.145 175.900 0.021 0.000 0.973 53 Y CA -0.307 57.830 58.100 0.061 0.000 1.064 53 Y CB 2.448 40.990 38.460 0.138 0.000 1.207 53 Y HN 0.724 nan 8.280 nan 0.000 0.452 54 T N -1.716 112.922 114.554 0.140 0.000 2.864 54 T HA 0.643 5.002 4.350 0.015 0.000 0.299 54 T C -0.087 174.608 174.700 -0.010 0.000 1.166 54 T CA -0.848 61.269 62.100 0.029 0.000 1.007 54 T CB 1.246 70.104 68.868 -0.017 0.000 1.219 54 T HN 0.610 nan 8.240 nan 0.000 0.506 55 S N 0.779 116.446 115.700 -0.055 0.000 2.596 55 S HA 0.385 4.864 4.470 0.015 0.000 0.262 55 S C 0.663 175.241 174.600 -0.037 0.000 1.218 55 S CA -0.815 57.355 58.200 -0.050 0.000 0.998 55 S CB 0.109 63.347 63.200 0.063 0.000 1.060 55 S HN 0.764 nan 8.310 nan 0.000 0.552 56 K N -0.074 120.302 120.400 -0.040 0.000 2.372 56 K HA 0.329 4.658 4.320 0.015 0.000 0.200 56 K C -0.545 176.013 176.600 -0.069 0.000 1.022 56 K CA 0.021 56.272 56.287 -0.060 0.000 1.125 56 K CB -0.275 32.182 32.500 -0.071 0.000 0.855 56 K HN 0.477 nan 8.250 nan 0.000 0.524 57 L N 1.154 122.363 121.223 -0.024 0.000 2.257 57 L HA 0.139 4.488 4.340 0.015 0.000 0.290 57 L C 1.334 178.181 176.870 -0.037 0.000 1.044 57 L CA -0.301 54.517 54.840 -0.036 0.000 0.810 57 L CB 1.566 43.600 42.059 -0.043 0.000 1.193 57 L HN 0.016 nan 8.230 nan 0.000 0.425 58 S N 2.193 117.853 115.700 -0.066 0.000 2.407 58 S HA -0.242 4.237 4.470 0.015 0.000 0.235 58 S C 1.945 176.502 174.600 -0.071 0.000 1.036 58 S CA 1.831 59.992 58.200 -0.065 0.000 1.013 58 S CB -0.325 62.836 63.200 -0.066 0.000 0.820 58 S HN 0.746 nan 8.310 nan 0.000 0.476 59 R N 1.444 121.881 120.500 -0.105 0.000 2.152 59 R HA 0.044 4.393 4.340 0.015 0.000 0.232 59 R C 2.130 178.323 176.300 -0.178 0.000 1.117 59 R CA 1.344 57.353 56.100 -0.152 0.000 0.981 59 R CB -0.438 29.710 30.300 -0.253 0.000 0.870 59 R HN 0.371 nan 8.270 nan 0.000 0.451 60 A N 1.704 124.426 122.820 -0.164 0.000 1.878 60 A HA 0.099 4.428 4.320 0.015 0.000 0.213 60 A C 2.234 179.773 177.584 -0.075 0.000 1.192 60 A CA 0.675 52.618 52.037 -0.156 0.000 0.619 60 A CB -0.271 18.557 19.000 -0.286 0.000 0.837 60 A HN 0.262 nan 8.150 nan 0.000 0.446 61 I N -0.149 120.384 120.570 -0.062 0.000 2.208 61 I HA -0.339 3.840 4.170 0.015 0.000 0.245 61 I C 2.789 178.888 176.117 -0.030 0.000 1.097 61 I CA 1.471 62.745 61.300 -0.043 0.000 1.363 61 I CB -0.508 37.467 38.000 -0.042 0.000 1.051 61 I HN 0.422 nan 8.210 nan 0.000 0.413 62 Q N 0.295 120.080 119.800 -0.027 0.000 2.061 62 Q HA -0.202 4.147 4.340 0.015 0.000 0.204 62 Q C 2.328 178.329 176.000 0.002 0.000 0.984 62 Q CA 2.399 58.195 55.803 -0.011 0.000 0.846 62 Q CB -0.390 28.344 28.738 -0.006 0.000 0.902 62 Q HN 0.538 nan 8.270 nan 0.000 0.421 63 T N 1.194 115.755 114.554 0.013 0.000 2.635 63 T HA -0.225 4.134 4.350 0.015 0.000 0.267 63 T C 1.904 176.613 174.700 0.015 0.000 1.040 63 T CA 1.588 63.708 62.100 0.033 0.000 1.156 63 T CB -0.462 68.449 68.868 0.072 0.000 0.863 63 T HN 0.449 nan 8.240 nan 0.000 0.430 64 A N 1.924 124.743 122.820 -0.000 0.000 1.892 64 A HA -0.245 4.084 4.320 0.015 0.000 0.218 64 A C 2.163 179.737 177.584 -0.017 0.000 1.188 64 A CA 2.261 54.290 52.037 -0.013 0.000 0.631 64 A CB -1.052 17.933 19.000 -0.025 0.000 0.822 64 A HN 0.671 nan 8.150 nan 0.000 0.447 65 N N -0.477 118.214 118.700 -0.016 0.000 2.058 65 N HA -0.100 4.649 4.740 0.015 0.000 0.191 65 N C 1.670 177.177 175.510 -0.004 0.000 1.037 65 N CA 1.524 54.566 53.050 -0.014 0.000 0.848 65 N CB -0.319 38.160 38.487 -0.012 0.000 1.021 65 N HN 0.487 nan 8.380 nan 0.000 0.422 66 I N 1.090 121.663 120.570 0.004 0.000 2.286 66 I HA -0.247 3.932 4.170 0.015 0.000 0.248 66 I C 2.403 178.527 176.117 0.013 0.000 1.115 66 I CA 0.729 62.036 61.300 0.012 0.000 1.392 66 I CB -0.239 37.772 38.000 0.018 0.000 1.065 66 I HN 0.192 nan 8.210 nan 0.000 0.418 67 A N 0.430 123.256 122.820 0.010 0.000 1.898 67 A HA -0.128 4.201 4.320 0.015 0.000 0.216 67 A C 2.148 179.734 177.584 0.003 0.000 1.181 67 A CA 1.190 53.233 52.037 0.011 0.000 0.620 67 A CB -0.577 18.429 19.000 0.011 0.000 0.819 67 A HN 0.264 nan 8.150 nan 0.000 0.442 68 L N 0.173 121.388 121.223 -0.014 0.000 2.093 68 L HA -0.120 4.229 4.340 0.015 0.000 0.208 68 L C 2.458 179.320 176.870 -0.013 0.000 1.085 68 L CA 1.941 56.761 54.840 -0.034 0.000 0.755 68 L CB -1.165 40.851 42.059 -0.072 0.000 0.904 68 L HN 0.583 nan 8.230 nan 0.000 0.435 69 E N 0.071 120.271 120.200 0.000 0.000 2.049 69 E HA -0.249 4.110 4.350 0.015 0.000 0.198 69 E C 1.950 178.566 176.600 0.027 0.000 1.007 69 E CA 1.315 57.725 56.400 0.017 0.000 0.809 69 E CB 0.190 29.901 29.700 0.018 0.000 0.749 69 E HN 0.299 nan 8.360 nan 0.000 0.450 70 K N -0.017 120.398 120.400 0.025 0.000 2.147 70 K HA -0.074 4.255 4.320 0.015 0.000 0.205 70 K C 1.929 178.555 176.600 0.042 0.000 1.049 70 K CA 1.018 57.324 56.287 0.033 0.000 0.936 70 K CB -0.323 32.195 32.500 0.030 0.000 0.722 70 K HN 0.187 nan 8.250 nan 0.000 0.446 71 A N 1.028 123.872 122.820 0.039 0.000 2.169 71 A HA -0.059 4.270 4.320 0.015 0.000 0.212 71 A C -0.235 177.390 177.584 0.069 0.000 1.153 71 A CA 0.547 52.619 52.037 0.059 0.000 0.756 71 A CB 0.033 19.063 19.000 0.049 0.000 0.813 71 A HN 0.316 nan 8.150 nan 0.000 0.471 72 D N -1.293 119.141 120.400 0.056 0.000 2.835 72 D HA -0.123 4.526 4.640 0.015 0.000 0.230 72 D C -0.002 176.361 176.300 0.105 0.000 1.130 72 D CA 0.944 54.994 54.000 0.084 0.000 0.738 72 D CB -1.190 39.664 40.800 0.091 0.000 1.090 72 D HN 0.697 nan 8.370 nan 0.000 0.433 73 R N 0.001 120.486 120.500 -0.025 0.000 2.688 73 R HA 0.145 4.494 4.340 0.015 0.000 0.396 73 R C 1.129 177.174 176.300 -0.425 0.000 1.081 73 R CA -0.741 55.165 56.100 -0.323 0.000 1.093 73 R CB 0.418 30.505 30.300 -0.355 0.000 1.338 73 R HN -0.064 nan 8.270 nan 0.000 0.613 74 L N 1.466 122.608 121.223 -0.135 0.000 2.141 74 L HA -0.090 4.259 4.340 0.015 0.000 0.209 74 L C 2.124 178.959 176.870 -0.058 0.000 1.094 74 L CA 1.521 56.319 54.840 -0.071 0.000 0.763 74 L CB -0.708 41.373 42.059 0.037 0.000 0.908 74 L HN 0.536 nan 8.230 nan 0.000 0.437 75 W N -1.307 119.987 121.300 -0.011 0.000 2.538 75 W HA -0.071 4.598 4.660 0.014 0.000 0.254 75 W C 0.738 177.244 176.519 -0.021 0.000 1.249 75 W CA -0.873 56.462 57.345 -0.016 0.000 1.253 75 W CB -0.997 28.453 29.460 -0.018 0.000 1.130 75 W HN 0.001 nan 8.180 nan 0.000 0.618 76 I N 4.501 124.829 120.570 -0.403 0.000 2.775 76 I HA -0.022 4.157 4.170 0.015 0.000 0.290 76 I C -1.316 174.709 176.117 -0.153 0.000 1.203 76 I CA -2.364 58.689 61.300 -0.413 0.000 1.433 76 I CB 0.012 37.685 38.000 -0.546 0.000 1.354 76 I HN -0.268 nan 8.210 nan 0.000 0.579 77 P HA 0.129 nan 4.420 nan 0.000 0.271 77 P C -1.017 176.181 177.300 -0.169 0.000 1.216 77 P CA -0.038 63.007 63.100 -0.091 0.000 0.771 77 P CB 0.704 32.363 31.700 -0.067 0.000 0.864 78 V N 4.261 124.085 119.914 -0.151 0.000 2.604 78 V HA 0.383 4.512 4.120 0.015 0.000 0.305 78 V C -0.078 175.912 176.094 -0.173 0.000 1.043 78 V CA -0.497 61.696 62.300 -0.179 0.000 0.888 78 V CB 1.827 33.586 31.823 -0.106 0.000 0.995 78 V HN 0.550 nan 8.190 nan 0.000 0.429 79 N N 2.955 121.520 118.700 -0.224 0.000 2.225 79 N HA 0.729 5.478 4.740 0.015 0.000 0.298 79 N C -1.221 174.323 175.510 0.056 0.000 1.076 79 N CA -1.001 52.006 53.050 -0.072 0.000 0.792 79 N CB 2.296 40.748 38.487 -0.057 0.000 1.498 79 N HN 0.558 nan 8.380 nan 0.000 0.474 80 R N 0.472 121.022 120.500 0.083 0.000 2.740 80 R HA 0.777 5.125 4.340 0.015 0.000 0.282 80 R C -1.158 175.132 176.300 -0.016 0.000 0.969 80 R CA -0.980 55.145 56.100 0.041 0.000 0.918 80 R CB 2.183 32.483 30.300 0.001 0.000 1.175 80 R HN 0.427 nan 8.270 nan 0.000 0.464 81 S N 1.337 116.933 115.700 -0.173 0.000 2.546 81 S HA 0.191 4.670 4.470 0.015 0.000 0.272 81 S C 0.473 174.902 174.600 -0.284 0.000 1.140 81 S CA -0.949 57.025 58.200 -0.376 0.000 0.920 81 S CB 0.734 63.200 63.200 -1.223 0.000 1.083 81 S HN 0.854 nan 8.310 nan 0.000 0.476 82 W N 5.425 126.632 121.300 -0.154 0.000 2.364 82 W HA -0.085 4.585 4.660 0.017 0.000 0.281 82 W C 0.884 177.268 176.519 -0.224 0.000 1.219 82 W CA 0.638 57.882 57.345 -0.167 0.000 1.220 82 W CB -0.575 28.868 29.460 -0.030 0.000 1.127 82 W HN 0.698 nan 8.180 nan 0.000 0.556 83 R N 0.886 120.653 120.500 -1.221 0.000 2.189 83 R HA -0.013 4.336 4.340 0.015 0.000 0.223 83 R C 2.018 177.990 176.300 -0.547 0.000 1.092 83 R CA 1.093 56.486 56.100 -1.178 0.000 0.989 83 R CB -0.322 29.318 30.300 -1.099 0.000 0.876 83 R HN 0.293 nan 8.270 nan 0.000 0.457 84 L N 0.544 121.523 121.223 -0.408 0.000 2.628 84 L HA 0.110 4.459 4.340 0.015 0.000 0.229 84 L C 0.048 176.898 176.870 -0.032 0.000 1.137 84 L CA -0.448 54.286 54.840 -0.177 0.000 0.909 84 L CB -0.111 41.867 42.059 -0.135 0.000 1.137 84 L HN 0.043 nan 8.230 nan 0.000 0.470 85 N N 0.833 119.478 118.700 -0.092 0.000 2.297 85 N HA -0.014 4.735 4.740 0.015 0.000 0.232 85 N C 0.320 175.885 175.510 0.091 0.000 1.311 85 N CA 0.018 53.021 53.050 -0.078 0.000 0.897 85 N CB 0.408 38.522 38.487 -0.622 0.000 1.137 85 N HN 0.032 nan 8.380 nan 0.000 0.449 86 E N 0.178 120.312 120.200 -0.110 0.000 2.391 86 E HA 0.044 4.403 4.350 0.015 0.000 0.255 86 E C -0.311 176.445 176.600 0.260 0.000 1.187 86 E CA -0.383 56.013 56.400 -0.006 0.000 0.941 86 E CB 0.505 30.055 29.700 -0.251 0.000 1.010 86 E HN 0.422 nan 8.360 nan 0.000 0.458 87 R N 2.266 122.856 120.500 0.151 0.000 2.442 87 R HA 0.018 4.367 4.340 0.015 0.000 0.291 87 R C -0.215 176.115 176.300 0.049 0.000 1.069 87 R CA -0.361 55.783 56.100 0.074 0.000 1.022 87 R CB 0.309 30.514 30.300 -0.158 0.000 0.976 87 R HN 0.581 nan 8.270 nan 0.000 0.443 88 H N 3.952 122.916 119.070 -0.175 0.000 2.929 88 H HA -0.068 4.496 4.556 0.014 0.000 0.317 88 H C -0.646 174.500 175.328 -0.303 0.000 1.031 88 H CA 0.497 56.272 56.048 -0.454 0.000 1.466 88 H CB 0.605 29.805 29.762 -0.935 0.000 1.482 88 H HN 0.662 nan 8.280 nan 0.000 0.561 89 Y N 4.387 124.617 120.300 -0.118 0.000 2.676 89 Y HA 0.112 4.671 4.550 0.014 0.000 0.331 89 Y C 1.609 177.475 175.900 -0.058 0.000 1.128 89 Y CA 0.479 58.524 58.100 -0.092 0.000 1.360 89 Y CB -0.308 38.103 38.460 -0.082 0.000 1.176 89 Y HN 1.063 nan 8.280 nan 0.000 0.518 90 G N 0.793 109.711 108.800 0.197 0.000 2.568 90 G HA2 -0.496 3.473 3.960 0.015 0.000 0.334 90 G HA3 -0.496 3.473 3.960 0.015 0.000 0.334 90 G C 1.037 175.997 174.900 0.101 0.000 1.348 90 G CA 0.827 45.971 45.100 0.075 0.000 0.949 90 G HN 0.435 nan 8.290 nan 0.000 0.532 91 D N -0.739 119.679 120.400 0.030 0.000 2.309 91 D HA 0.018 4.667 4.640 0.015 0.000 0.212 91 D C 2.486 178.847 176.300 0.100 0.000 0.968 91 D CA 0.923 54.968 54.000 0.076 0.000 0.882 91 D CB -0.171 40.663 40.800 0.058 0.000 0.918 91 D HN 0.236 nan 8.370 nan 0.000 0.503 92 L N 0.636 121.895 121.223 0.059 0.000 2.456 92 L HA 0.041 4.390 4.340 0.015 0.000 0.224 92 L C 0.784 177.669 176.870 0.026 0.000 1.148 92 L CA 0.871 55.716 54.840 0.008 0.000 0.825 92 L CB -0.747 41.158 42.059 -0.255 0.000 0.937 92 L HN 0.106 nan 8.230 nan 0.000 0.450 93 Q N -0.152 119.711 119.800 0.105 0.000 2.255 93 Q HA 0.281 4.630 4.340 0.015 0.000 0.280 93 Q C 1.242 177.210 176.000 -0.054 0.000 1.068 93 Q CA 0.779 56.673 55.803 0.153 0.000 0.911 93 Q CB 0.068 28.942 28.738 0.227 0.000 1.157 93 Q HN 0.440 nan 8.270 nan 0.000 0.380 94 G N 2.874 111.571 108.800 -0.173 0.000 2.176 94 G HA2 -0.279 3.690 3.960 0.015 0.000 0.253 94 G HA3 -0.279 3.690 3.960 0.015 0.000 0.253 94 G C -0.106 174.326 174.900 -0.779 0.000 0.979 94 G CA -0.095 44.364 45.100 -1.067 0.000 0.641 94 G HN 0.472 nan 8.290 nan 0.000 0.530 95 K N 0.772 120.985 120.400 -0.312 0.000 2.130 95 K HA 0.378 4.707 4.320 0.015 0.000 0.268 95 K C -0.292 176.209 176.600 -0.165 0.000 0.983 95 K CA -0.812 55.379 56.287 -0.160 0.000 0.893 95 K CB 1.167 33.686 32.500 0.033 0.000 1.066 95 K HN 0.158 nan 8.250 nan 0.000 0.450 96 D N 2.243 122.535 120.400 -0.181 0.000 2.458 96 D HA -0.045 4.604 4.640 0.015 0.000 0.243 96 D C 0.332 176.537 176.300 -0.158 0.000 1.146 96 D CA 0.571 54.445 54.000 -0.209 0.000 0.877 96 D CB 0.882 41.592 40.800 -0.151 0.000 1.176 96 D HN 0.412 nan 8.370 nan 0.000 0.461 97 K N 2.673 122.875 120.400 -0.330 0.000 2.155 97 K HA -0.072 4.257 4.320 0.015 0.000 0.203 97 K C 1.823 178.433 176.600 0.015 0.000 1.052 97 K CA 0.911 57.055 56.287 -0.238 0.000 0.948 97 K CB 0.096 32.292 32.500 -0.506 0.000 0.728 97 K HN 0.401 nan 8.250 nan 0.000 0.448 98 A N 1.947 124.717 122.820 -0.082 0.000 1.872 98 A HA -0.168 4.161 4.320 0.015 0.000 0.214 98 A C 1.893 179.432 177.584 -0.074 0.000 1.187 98 A CA 1.281 53.261 52.037 -0.095 0.000 0.614 98 A CB -0.311 18.632 19.000 -0.095 0.000 0.826 98 A HN 0.252 nan 8.150 nan 0.000 0.442 99 E N -0.893 119.275 120.200 -0.053 0.000 2.153 99 E HA -0.120 4.239 4.350 0.015 0.000 0.194 99 E C 1.826 178.422 176.600 -0.007 0.000 0.988 99 E CA 1.450 57.823 56.400 -0.046 0.000 0.811 99 E CB -0.293 29.372 29.700 -0.058 0.000 0.746 99 E HN 0.513 nan 8.360 nan 0.000 0.466 100 T N 1.289 115.916 114.554 0.122 0.000 2.951 100 T HA -0.063 4.296 4.350 0.015 0.000 0.268 100 T C 1.616 176.518 174.700 0.336 0.000 1.073 100 T CA 0.304 62.571 62.100 0.278 0.000 1.134 100 T CB -0.047 69.194 68.868 0.622 0.000 0.884 100 T HN 0.018 nan 8.240 nan 0.000 0.479 101 L N 2.131 123.407 121.223 0.088 0.000 2.201 101 L HA 0.028 4.377 4.340 0.015 0.000 0.212 101 L C 2.025 178.817 176.870 -0.131 0.000 1.105 101 L CA 1.705 56.355 54.840 -0.317 0.000 0.775 101 L CB -0.399 41.255 42.059 -0.676 0.000 0.913 101 L HN 0.260 nan 8.230 nan 0.000 0.440 102 K N -1.399 118.949 120.400 -0.087 0.000 2.334 102 K HA -0.051 4.278 4.320 0.015 0.000 0.195 102 K C 2.011 178.557 176.600 -0.090 0.000 1.045 102 K CA 0.389 56.628 56.287 -0.080 0.000 1.004 102 K CB -0.125 32.327 32.500 -0.081 0.000 0.837 102 K HN 0.206 nan 8.250 nan 0.000 0.510 103 K N 0.609 120.915 120.400 -0.157 0.000 1.984 103 K HA -0.027 4.302 4.320 0.015 0.000 0.209 103 K C 0.031 176.451 176.600 -0.301 0.000 1.046 103 K CA 0.987 57.078 56.287 -0.326 0.000 0.934 103 K CB -0.029 32.102 32.500 -0.615 0.000 0.717 103 K HN -0.014 nan 8.250 nan 0.000 0.438 104 F N -0.098 119.896 119.950 0.074 0.000 2.294 104 F HA 0.464 4.999 4.527 0.015 0.000 0.319 104 F C 0.991 176.805 175.800 0.024 0.000 1.107 104 F CA -0.640 57.384 58.000 0.039 0.000 1.094 104 F CB 0.147 39.165 39.000 0.030 0.000 1.508 104 F HN 0.048 nan 8.300 nan 0.000 0.506 105 G N -0.958 107.975 108.800 0.223 0.000 2.481 105 G HA2 0.327 4.296 3.960 0.015 0.000 0.315 105 G HA3 0.327 4.296 3.960 0.015 0.000 0.315 105 G C 0.205 175.178 174.900 0.121 0.000 1.231 105 G CA -0.479 44.684 45.100 0.106 0.000 0.968 105 G HN 0.501 nan 8.290 nan 0.000 0.482 106 E N 0.492 120.726 120.200 0.056 0.000 2.217 106 E HA -0.348 4.011 4.350 0.015 0.000 0.219 106 E C 2.199 178.884 176.600 0.141 0.000 1.070 106 E CA 2.389 58.836 56.400 0.078 0.000 0.889 106 E CB 0.001 29.713 29.700 0.021 0.000 0.768 106 E HN 0.883 nan 8.360 nan 0.000 0.465 107 E N 0.998 121.243 120.200 0.076 0.000 2.017 107 E HA -0.175 4.184 4.350 0.015 0.000 0.193 107 E C 2.110 178.711 176.600 0.003 0.000 0.997 107 E CA 1.424 57.849 56.400 0.041 0.000 0.804 107 E CB -0.343 29.365 29.700 0.014 0.000 0.757 107 E HN 0.050 nan 8.360 nan 0.000 0.448 108 K N -0.467 119.902 120.400 -0.053 0.000 2.211 108 K HA -0.099 4.230 4.320 0.015 0.000 0.203 108 K C 1.851 178.256 176.600 -0.324 0.000 1.050 108 K CA 0.854 56.969 56.287 -0.286 0.000 0.945 108 K CB -0.139 32.141 32.500 -0.366 0.000 0.732 108 K HN 0.181 nan 8.250 nan 0.000 0.451 109 F N 1.751 121.611 119.950 -0.149 0.000 2.098 109 F HA -0.142 4.394 4.527 0.015 0.000 0.294 109 F C 1.826 177.639 175.800 0.022 0.000 1.107 109 F CA 1.475 59.471 58.000 -0.006 0.000 1.234 109 F CB -0.346 38.720 39.000 0.109 0.000 1.002 109 F HN 0.025 nan 8.300 nan 0.000 0.472 110 N N -0.444 118.398 118.700 0.237 0.000 2.520 110 N HA -0.107 4.641 4.740 0.015 0.000 0.185 110 N C 1.542 177.065 175.510 0.021 0.000 1.068 110 N CA 1.399 54.526 53.050 0.128 0.000 0.911 110 N CB -0.237 38.355 38.487 0.175 0.000 0.961 110 N HN 0.316 nan 8.380 nan 0.000 0.446 111 T N -0.753 113.783 114.554 -0.030 0.000 2.781 111 T HA -0.024 4.335 4.350 0.015 0.000 0.252 111 T C 1.093 175.816 174.700 0.038 0.000 1.039 111 T CA 0.639 62.725 62.100 -0.023 0.000 1.147 111 T CB -0.269 68.547 68.868 -0.085 0.000 0.865 111 T HN 0.159 nan 8.240 nan 0.000 0.423 112 Y N 1.619 121.797 120.300 -0.202 0.000 2.483 112 Y HA 0.110 4.670 4.550 0.016 0.000 0.291 112 Y C 2.430 178.187 175.900 -0.239 0.000 1.143 112 Y CA 0.215 58.160 58.100 -0.257 0.000 1.289 112 Y CB -0.400 37.835 38.460 -0.374 0.000 0.983 112 Y HN 0.122 nan 8.280 nan 0.000 0.556 113 R N -1.014 119.425 120.500 -0.101 0.000 2.121 113 R HA 0.111 4.460 4.340 0.015 0.000 0.206 113 R C 1.349 177.633 176.300 -0.026 0.000 1.094 113 R CA 0.267 56.303 56.100 -0.107 0.000 1.055 113 R CB 0.437 30.568 30.300 -0.281 0.000 0.964 113 R HN -0.096 nan 8.270 nan 0.000 0.473 114 R N 0.057 120.557 120.500 0.001 0.000 2.543 114 R HA 0.209 4.558 4.340 0.015 0.000 0.323 114 R C -0.150 176.184 176.300 0.056 0.000 1.002 114 R CA -0.055 56.070 56.100 0.041 0.000 1.106 114 R CB 0.863 31.206 30.300 0.072 0.000 1.280 114 R HN -0.053 nan 8.270 nan 0.000 0.549 115 S N 0.864 116.585 115.700 0.034 0.000 2.498 115 S HA -0.006 4.473 4.470 0.015 0.000 0.281 115 S C 1.071 175.710 174.600 0.064 0.000 1.265 115 S CA -0.444 57.789 58.200 0.056 0.000 1.071 115 S CB 0.090 63.311 63.200 0.034 0.000 0.894 115 S HN 0.297 nan 8.310 nan 0.000 0.491 116 F N 4.690 124.632 119.950 -0.013 0.000 2.192 116 F HA -0.128 4.409 4.527 0.016 0.000 0.301 116 F C 1.189 176.973 175.800 -0.028 0.000 1.079 116 F CA 2.195 60.184 58.000 -0.018 0.000 1.303 116 F CB 0.083 39.076 39.000 -0.011 0.000 1.024 116 F HN 0.746 nan 8.300 nan 0.000 0.494 117 D N -1.603 118.754 120.400 -0.071 0.000 2.527 117 D HA 0.189 4.838 4.640 0.015 0.000 0.224 117 D C -0.601 175.638 176.300 -0.102 0.000 1.217 117 D CA 0.150 54.052 54.000 -0.164 0.000 0.819 117 D CB -0.330 40.459 40.800 -0.018 0.000 1.061 117 D HN 0.034 nan 8.370 nan 0.000 0.515 118 V N 2.752 122.626 119.914 -0.067 0.000 2.293 118 V HA 0.406 4.535 4.120 0.015 0.000 0.275 118 V C -2.210 173.830 176.094 -0.090 0.000 1.021 118 V CA -1.524 60.748 62.300 -0.046 0.000 0.815 118 V CB 1.262 33.100 31.823 0.025 0.000 1.025 118 V HN 0.064 nan 8.190 nan 0.000 0.448 119 P HA 0.373 nan 4.420 nan 0.000 0.276 119 P C -2.736 174.349 177.300 -0.358 0.000 1.244 119 P CA -1.768 61.191 63.100 -0.236 0.000 0.801 119 P CB 0.750 32.310 31.700 -0.233 0.000 1.006 120 P HA 0.206 nan 4.420 nan 0.000 0.274 120 P C -2.319 174.598 177.300 -0.639 0.000 1.264 120 P CA -0.892 61.755 63.100 -0.755 0.000 0.795 120 P CB -1.271 30.209 31.700 -0.366 0.000 1.064 121 P HA 0.153 nan 4.420 nan 0.000 0.272 121 P C -2.285 174.887 177.300 -0.212 0.000 1.230 121 P CA -1.158 61.731 63.100 -0.351 0.000 0.788 121 P CB -0.856 30.706 31.700 -0.230 0.000 0.949 122 P HA 0.105 nan 4.420 nan 0.000 0.271 122 P C -0.294 176.956 177.300 -0.083 0.000 1.216 122 P CA 0.329 63.342 63.100 -0.145 0.000 0.771 122 P CB 0.552 32.170 31.700 -0.137 0.000 0.864 123 I N 2.293 122.826 120.570 -0.062 0.000 2.474 123 I HA 0.106 4.285 4.170 0.015 0.000 0.287 123 I C 0.539 176.655 176.117 -0.002 0.000 1.048 123 I CA -0.405 60.905 61.300 0.016 0.000 1.383 123 I CB 0.581 38.648 38.000 0.111 0.000 1.412 123 I HN 0.280 nan 8.210 nan 0.000 0.531 124 D N 5.534 125.948 120.400 0.022 0.000 2.455 124 D HA 0.060 4.709 4.640 0.015 0.000 0.241 124 D C 0.932 177.239 176.300 0.011 0.000 1.138 124 D CA 0.530 54.536 54.000 0.010 0.000 0.877 124 D CB 1.662 42.475 40.800 0.023 0.000 1.187 124 D HN 0.625 nan 8.370 nan 0.000 0.451 125 A N 2.961 125.774 122.820 -0.010 0.000 2.024 125 A HA -0.153 4.176 4.320 0.015 0.000 0.220 125 A C 2.046 179.630 177.584 -0.000 0.000 1.164 125 A CA 1.968 53.998 52.037 -0.012 0.000 0.643 125 A CB -0.603 18.381 19.000 -0.027 0.000 0.806 125 A HN 0.621 nan 8.150 nan 0.000 0.451 126 S N -1.058 114.642 115.700 0.000 0.000 2.501 126 S HA 0.119 4.598 4.470 0.015 0.000 0.220 126 S C 1.052 175.647 174.600 -0.007 0.000 0.997 126 S CA 0.567 58.764 58.200 -0.005 0.000 0.919 126 S CB -0.617 62.580 63.200 -0.006 0.000 0.778 126 S HN 0.470 nan 8.310 nan 0.000 0.523 127 S N 3.078 118.787 115.700 0.014 0.000 2.558 127 S HA 0.175 4.654 4.470 0.015 0.000 0.291 127 S C -1.719 172.848 174.600 -0.055 0.000 1.306 127 S CA -0.932 57.279 58.200 0.018 0.000 1.056 127 S CB 0.537 63.801 63.200 0.107 0.000 0.836 127 S HN 0.175 nan 8.310 nan 0.000 0.504 128 P HA 0.038 nan 4.420 nan 0.000 0.231 128 P C -0.196 176.777 177.300 -0.544 0.000 1.158 128 P CA 0.942 63.770 63.100 -0.454 0.000 0.763 128 P CB 0.003 31.276 31.700 -0.713 0.000 0.805 129 F N -1.756 118.277 119.950 0.137 0.000 2.791 129 F HA 0.309 4.845 4.527 0.016 0.000 0.308 129 F C 0.921 176.808 175.800 0.145 0.000 1.138 129 F CA -0.459 57.648 58.000 0.177 0.000 1.294 129 F CB -0.067 39.089 39.000 0.259 0.000 0.975 129 F HN -0.264 nan 8.300 nan 0.000 0.512 130 S N 1.199 117.025 115.700 0.209 0.000 2.509 130 S HA 0.375 4.854 4.470 0.015 0.000 0.297 130 S C 0.424 175.125 174.600 0.168 0.000 1.118 130 S CA -0.584 57.730 58.200 0.191 0.000 1.074 130 S CB 0.880 64.151 63.200 0.117 0.000 1.038 130 S HN 0.319 nan 8.310 nan 0.000 0.498 131 Q N 3.109 123.040 119.800 0.219 0.000 2.206 131 Q HA 0.229 4.578 4.340 0.015 0.000 0.265 131 Q C -0.230 175.893 176.000 0.205 0.000 0.866 131 Q CA -0.425 55.518 55.803 0.234 0.000 1.073 131 Q CB -0.108 28.840 28.738 0.351 0.000 1.165 131 Q HN 0.474 nan 8.270 nan 0.000 0.465 132 K N 1.218 121.683 120.400 0.109 0.000 2.382 132 K HA 0.213 4.542 4.320 0.015 0.000 0.286 132 K C 0.442 177.073 176.600 0.053 0.000 1.062 132 K CA 1.220 57.531 56.287 0.040 0.000 1.000 132 K CB -0.316 32.174 32.500 -0.017 0.000 0.954 132 K HN 0.551 nan 8.250 nan 0.000 0.470 133 G N 3.531 112.372 108.800 0.069 0.000 2.134 133 G HA2 -0.199 3.770 3.960 0.015 0.000 0.209 133 G HA3 -0.199 3.770 3.960 0.015 0.000 0.209 133 G C -0.121 174.821 174.900 0.070 0.000 0.993 133 G CA 0.041 45.169 45.100 0.046 0.000 0.669 133 G HN 0.722 nan 8.290 nan 0.000 0.519 134 D N 0.308 120.804 120.400 0.161 0.000 2.382 134 D HA 0.176 4.825 4.640 0.015 0.000 0.245 134 D C 1.353 177.657 176.300 0.007 0.000 1.120 134 D CA 0.005 54.080 54.000 0.124 0.000 0.890 134 D CB 0.747 41.702 40.800 0.258 0.000 1.201 134 D HN 0.349 nan 8.370 nan 0.000 0.433 135 E N 2.950 123.113 120.200 -0.062 0.000 2.114 135 E HA -0.267 4.092 4.350 0.015 0.000 0.199 135 E C 1.812 178.307 176.600 -0.175 0.000 1.008 135 E CA 1.178 57.514 56.400 -0.107 0.000 0.810 135 E CB 0.110 29.759 29.700 -0.085 0.000 0.739 135 E HN 0.513 nan 8.360 nan 0.000 0.456 136 R N -0.681 119.631 120.500 -0.313 0.000 2.328 136 R HA -0.126 4.223 4.340 0.015 0.000 0.207 136 R C 0.454 176.439 176.300 -0.524 0.000 1.056 136 R CA 1.079 56.911 56.100 -0.447 0.000 1.016 136 R CB -0.163 29.785 30.300 -0.587 0.000 0.872 136 R HN 0.260 nan 8.270 nan 0.000 0.471 137 Y N 1.377 121.674 120.300 -0.005 0.000 2.612 137 Y HA 0.245 4.804 4.550 0.015 0.000 0.250 137 Y C 1.352 177.206 175.900 -0.077 0.000 1.175 137 Y CA -1.011 57.076 58.100 -0.021 0.000 1.205 137 Y CB 0.516 38.967 38.460 -0.015 0.000 1.201 137 Y HN 0.071 nan 8.280 nan 0.000 0.532 138 K N -0.799 119.555 120.400 -0.077 0.000 2.280 138 K HA -0.156 4.173 4.320 0.015 0.000 0.202 138 K C 0.299 176.700 176.600 -0.331 0.000 1.047 138 K CA 1.674 57.814 56.287 -0.245 0.000 0.942 138 K CB -0.374 31.878 32.500 -0.412 0.000 0.739 138 K HN 0.288 nan 8.250 nan 0.000 0.457 139 Y N 1.317 121.641 120.300 0.040 0.000 2.457 139 Y HA 0.209 4.759 4.550 0.001 0.000 0.263 139 Y C 0.541 176.470 175.900 0.049 0.000 1.164 139 Y CA -0.664 57.460 58.100 0.041 0.000 1.274 139 Y CB 0.631 39.118 38.460 0.045 0.000 1.097 139 Y HN -0.210 nan 8.280 nan 0.000 0.523 140 V N 0.607 120.599 119.914 0.130 0.000 2.617 140 V HA 0.070 4.199 4.120 0.015 0.000 0.298 140 V C -0.025 176.057 176.094 -0.020 0.000 1.048 140 V CA -1.317 61.014 62.300 0.053 0.000 0.964 140 V CB 1.361 33.135 31.823 -0.082 0.000 1.004 140 V HN 0.020 nan 8.190 nan 0.000 0.466 141 D N 5.408 125.795 120.400 -0.022 0.000 2.479 141 D HA 0.031 4.680 4.640 0.015 0.000 0.257 141 D C -1.456 174.780 176.300 -0.107 0.000 1.230 141 D CA -1.147 52.830 54.000 -0.039 0.000 0.912 141 D CB 1.298 42.090 40.800 -0.014 0.000 1.130 141 D HN 0.223 nan 8.370 nan 0.000 0.515 142 P HA -0.206 nan 4.420 nan 0.000 0.218 142 P C 0.860 178.075 177.300 -0.142 0.000 1.154 142 P CA 1.174 64.209 63.100 -0.109 0.000 0.872 142 P CB 0.129 31.785 31.700 -0.073 0.000 0.790 143 N N -0.896 117.736 118.700 -0.114 0.000 2.381 143 N HA -0.089 4.660 4.740 0.015 0.000 0.182 143 N C 1.707 177.134 175.510 -0.140 0.000 1.025 143 N CA 0.746 53.729 53.050 -0.112 0.000 0.888 143 N CB -0.614 37.830 38.487 -0.071 0.000 0.965 143 N HN 0.097 nan 8.380 nan 0.000 0.438 144 V N 1.211 121.023 119.914 -0.170 0.000 2.649 144 V HA 0.000 4.129 4.120 0.015 0.000 0.248 144 V C 0.458 176.353 176.094 -0.330 0.000 1.054 144 V CA 0.380 62.572 62.300 -0.180 0.000 1.073 144 V CB -0.145 31.613 31.823 -0.109 0.000 0.699 144 V HN 0.027 nan 8.190 nan 0.000 0.463 145 L N 3.731 124.674 121.223 -0.466 0.000 2.584 145 L HA 0.224 4.573 4.340 0.015 0.000 0.272 145 L C -1.679 174.915 176.870 -0.461 0.000 1.195 145 L CA -1.261 53.259 54.840 -0.532 0.000 0.920 145 L CB -0.301 41.490 42.059 -0.447 0.000 1.173 145 L HN 0.270 nan 8.230 nan 0.000 0.489 146 P HA 0.157 nan 4.420 nan 0.000 0.274 146 P C -0.344 176.397 177.300 -0.931 0.000 1.237 146 P CA -0.344 62.384 63.100 -0.620 0.000 0.793 146 P CB 1.154 32.515 31.700 -0.564 0.000 0.977 147 E N -0.496 119.225 120.200 -0.798 0.000 2.630 147 E HA 0.196 4.555 4.350 0.015 0.000 0.218 147 E C -0.526 175.627 176.600 -0.746 0.000 0.977 147 E CA 0.046 55.942 56.400 -0.841 0.000 1.038 147 E CB 0.750 30.198 29.700 -0.421 0.000 1.051 147 E HN 0.517 nan 8.360 nan 0.000 0.487 148 T N 0.014 114.154 114.554 -0.690 0.000 2.886 148 T HA 0.236 4.595 4.350 0.015 0.000 0.341 148 T C -1.226 173.281 174.700 -0.321 0.000 1.839 148 T CA -0.886 61.002 62.100 -0.353 0.000 1.052 148 T CB 2.200 70.907 68.868 -0.269 0.000 1.715 148 T HN -0.065 nan 8.240 nan 0.000 0.504 149 E N 0.193 120.243 120.200 -0.250 0.000 2.423 149 E HA 0.692 5.051 4.350 0.015 0.000 0.280 149 E C -1.196 175.253 176.600 -0.251 0.000 1.030 149 E CA -1.051 55.214 56.400 -0.225 0.000 0.812 149 E CB 2.287 31.890 29.700 -0.161 0.000 1.313 149 E HN 0.744 nan 8.360 nan 0.000 0.456 150 S N 0.148 115.703 115.700 -0.240 0.000 2.667 150 S HA 0.410 4.889 4.470 0.015 0.000 0.292 150 S C 0.711 175.138 174.600 -0.289 0.000 1.126 150 S CA -0.900 57.136 58.200 -0.272 0.000 0.881 150 S CB 1.096 64.125 63.200 -0.286 0.000 1.132 150 S HN 0.605 nan 8.310 nan 0.000 0.492 151 L N 0.643 121.678 121.223 -0.313 0.000 2.127 151 L HA -0.137 4.212 4.340 0.015 0.000 0.211 151 L C 2.744 179.346 176.870 -0.447 0.000 1.089 151 L CA 1.963 56.638 54.840 -0.276 0.000 0.757 151 L CB -0.973 41.002 42.059 -0.140 0.000 0.899 151 L HN 1.008 nan 8.230 nan 0.000 0.434 152 A N 0.212 122.517 122.820 -0.859 0.000 1.851 152 A HA -0.242 4.087 4.320 0.015 0.000 0.216 152 A C 2.131 179.521 177.584 -0.324 0.000 1.195 152 A CA 1.698 53.236 52.037 -0.832 0.000 0.622 152 A CB -0.789 17.695 19.000 -0.859 0.000 0.831 152 A HN 0.433 nan 8.150 nan 0.000 0.444 153 L N -0.532 120.537 121.223 -0.257 0.000 2.046 153 L HA -0.173 4.176 4.340 0.015 0.000 0.208 153 L C 2.571 179.395 176.870 -0.077 0.000 1.077 153 L CA 1.189 55.949 54.840 -0.133 0.000 0.747 153 L CB -0.760 41.222 42.059 -0.129 0.000 0.896 153 L HN 0.258 nan 8.230 nan 0.000 0.432 154 V N 0.506 120.366 119.914 -0.090 0.000 2.282 154 V HA -0.336 3.793 4.120 0.015 0.000 0.249 154 V C 2.366 178.428 176.094 -0.053 0.000 1.057 154 V CA 2.102 64.383 62.300 -0.033 0.000 1.032 154 V CB -0.382 31.421 31.823 -0.033 0.000 0.645 154 V HN 0.333 nan 8.190 nan 0.000 0.447 155 I N -0.000 120.525 120.570 -0.074 0.000 2.264 155 I HA -0.243 3.936 4.170 0.015 0.000 0.248 155 I C 2.292 178.364 176.117 -0.075 0.000 1.111 155 I CA 1.562 62.819 61.300 -0.070 0.000 1.382 155 I CB -0.593 37.391 38.000 -0.027 0.000 1.060 155 I HN 0.347 nan 8.210 nan 0.000 0.418 156 D N 1.219 121.587 120.400 -0.053 0.000 2.106 156 D HA -0.209 4.440 4.640 0.015 0.000 0.191 156 D C 2.205 178.493 176.300 -0.020 0.000 0.997 156 D CA 1.615 55.597 54.000 -0.029 0.000 0.834 156 D CB -0.332 40.463 40.800 -0.009 0.000 0.956 156 D HN 0.483 nan 8.370 nan 0.000 0.448 157 R N 0.509 121.000 120.500 -0.014 0.000 2.148 157 R HA 0.105 4.454 4.340 0.015 0.000 0.223 157 R C 2.416 178.595 176.300 -0.202 0.000 1.088 157 R CA 0.508 56.571 56.100 -0.062 0.000 0.985 157 R CB -0.618 29.679 30.300 -0.005 0.000 0.880 157 R HN 0.204 nan 8.270 nan 0.000 0.451 158 L N 0.700 121.832 121.223 -0.152 0.000 2.095 158 L HA 0.036 4.385 4.340 0.015 0.000 0.204 158 L C 2.040 178.889 176.870 -0.035 0.000 1.080 158 L CA 1.001 55.762 54.840 -0.132 0.000 0.759 158 L CB -0.082 41.911 42.059 -0.109 0.000 0.914 158 L HN 0.210 nan 8.230 nan 0.000 0.439 159 L N 0.186 121.369 121.223 -0.066 0.000 2.043 159 L HA -0.192 4.157 4.340 0.015 0.000 0.212 159 L C -0.226 176.685 176.870 0.070 0.000 1.075 159 L CA 1.531 56.347 54.840 -0.039 0.000 0.752 159 L CB -2.029 39.930 42.059 -0.166 0.000 0.891 159 L HN 0.277 nan 8.230 nan 0.000 0.432 160 P HA -0.221 nan 4.420 nan 0.000 0.215 160 P C 1.415 178.752 177.300 0.061 0.000 1.153 160 P CA 1.321 64.452 63.100 0.053 0.000 0.853 160 P CB -0.075 31.660 31.700 0.058 0.000 0.788 161 Y N -0.899 119.366 120.300 -0.058 0.000 2.224 161 Y HA -0.194 4.365 4.550 0.015 0.000 0.289 161 Y C 2.284 178.133 175.900 -0.085 0.000 1.146 161 Y CA 1.353 59.400 58.100 -0.089 0.000 1.182 161 Y CB -0.829 37.545 38.460 -0.143 0.000 0.983 161 Y HN 0.082 nan 8.280 nan 0.000 0.524 162 W N 0.977 122.199 121.300 -0.130 0.000 2.418 162 W HA -0.182 4.487 4.660 0.014 0.000 0.292 162 W C 1.669 178.078 176.519 -0.184 0.000 1.213 162 W CA 1.813 59.041 57.345 -0.196 0.000 1.283 162 W CB -0.342 29.054 29.460 -0.107 0.000 1.119 162 W HN 0.215 nan 8.180 nan 0.000 0.542 163 Q N 0.305 120.040 119.800 -0.109 0.000 2.046 163 Q HA -0.193 4.156 4.340 0.015 0.000 0.200 163 Q C 1.698 177.556 176.000 -0.237 0.000 0.975 163 Q CA 2.210 57.919 55.803 -0.157 0.000 0.836 163 Q CB -0.143 28.599 28.738 0.006 0.000 0.896 163 Q HN 0.138 nan 8.270 nan 0.000 0.428 164 D N -0.944 119.327 120.400 -0.215 0.000 2.355 164 D HA -0.052 4.597 4.640 0.015 0.000 0.233 164 D C 1.985 178.109 176.300 -0.294 0.000 0.997 164 D CA 0.833 54.711 54.000 -0.203 0.000 0.920 164 D CB -0.177 40.550 40.800 -0.121 0.000 1.063 164 D HN -0.009 nan 8.370 nan 0.000 0.465 165 V N 1.188 120.849 119.914 -0.421 0.000 2.239 165 V HA -0.146 3.983 4.120 0.015 0.000 0.242 165 V C 2.503 178.235 176.094 -0.604 0.000 1.038 165 V CA 1.214 63.197 62.300 -0.529 0.000 1.002 165 V CB -0.678 30.635 31.823 -0.851 0.000 0.641 165 V HN 0.121 nan 8.190 nan 0.000 0.449 166 I N 0.933 120.961 120.570 -0.904 0.000 2.226 166 I HA -0.228 3.951 4.170 0.015 0.000 0.245 166 I C 2.735 178.417 176.117 -0.724 0.000 1.100 166 I CA 1.561 62.315 61.300 -0.911 0.000 1.374 166 I CB -0.671 36.814 38.000 -0.859 0.000 1.057 166 I HN 0.291 nan 8.210 nan 0.000 0.413 167 A N 0.758 123.074 122.820 -0.841 0.000 1.908 167 A HA -0.283 4.046 4.320 0.015 0.000 0.218 167 A C 2.406 179.759 177.584 -0.386 0.000 1.181 167 A CA 2.030 53.643 52.037 -0.707 0.000 0.627 167 A CB -0.600 18.002 19.000 -0.664 0.000 0.818 167 A HN 0.380 nan 8.150 nan 0.000 0.445 168 K N -0.600 119.619 120.400 -0.302 0.000 2.074 168 K HA -0.235 4.094 4.320 0.015 0.000 0.209 168 K C 1.446 177.966 176.600 -0.134 0.000 1.048 168 K CA 1.859 58.038 56.287 -0.179 0.000 0.926 168 K CB -0.247 32.169 32.500 -0.139 0.000 0.713 168 K HN 0.424 nan 8.250 nan 0.000 0.444 169 D N 0.495 120.821 120.400 -0.124 0.000 2.117 169 D HA -0.136 4.513 4.640 0.015 0.000 0.198 169 D C 1.962 178.220 176.300 -0.071 0.000 0.982 169 D CA 0.750 54.718 54.000 -0.053 0.000 0.828 169 D CB -0.013 40.811 40.800 0.041 0.000 0.967 169 D HN 0.108 nan 8.370 nan 0.000 0.464 170 L N 0.754 121.893 121.223 -0.139 0.000 2.017 170 L HA -0.104 4.245 4.340 0.015 0.000 0.208 170 L C 2.456 179.274 176.870 -0.088 0.000 1.073 170 L CA 1.152 55.921 54.840 -0.118 0.000 0.745 170 L CB -0.902 41.033 42.059 -0.206 0.000 0.894 170 L HN 0.075 nan 8.230 nan 0.000 0.432 171 L N -1.646 119.507 121.223 -0.116 0.000 2.362 171 L HA -0.131 4.218 4.340 0.015 0.000 0.219 171 L C 2.054 178.893 176.870 -0.051 0.000 1.134 171 L CA 0.554 55.346 54.840 -0.081 0.000 0.807 171 L CB -0.349 41.651 42.059 -0.099 0.000 0.927 171 L HN 0.167 nan 8.230 nan 0.000 0.447 172 S N -0.755 114.916 115.700 -0.048 0.000 2.558 172 S HA 0.160 4.639 4.470 0.015 0.000 0.217 172 S C 1.516 176.111 174.600 -0.009 0.000 0.975 172 S CA 0.731 58.916 58.200 -0.026 0.000 0.912 172 S CB 0.539 63.725 63.200 -0.023 0.000 0.776 172 S HN 0.656 nan 8.310 nan 0.000 0.526 173 G N 0.978 109.773 108.800 -0.008 0.000 2.213 173 G HA2 -0.210 3.759 3.960 0.015 0.000 0.226 173 G HA3 -0.210 3.759 3.960 0.015 0.000 0.226 173 G C 0.005 174.918 174.900 0.021 0.000 0.992 173 G CA -0.312 44.794 45.100 0.009 0.000 0.632 173 G HN 0.370 nan 8.290 nan 0.000 0.511 174 K N 1.477 121.888 120.400 0.018 0.000 2.319 174 K HA 0.571 4.900 4.320 0.015 0.000 0.265 174 K C 0.459 177.079 176.600 0.033 0.000 1.000 174 K CA 0.462 56.767 56.287 0.030 0.000 0.943 174 K CB 0.599 33.115 32.500 0.026 0.000 0.950 174 K HN 0.099 nan 8.250 nan 0.000 0.485 175 T N 1.754 116.333 114.554 0.042 0.000 2.744 175 T HA 0.377 4.736 4.350 0.015 0.000 0.291 175 T C -0.720 174.006 174.700 0.044 0.000 0.957 175 T CA -0.771 61.355 62.100 0.043 0.000 1.002 175 T CB 0.568 69.464 68.868 0.047 0.000 0.919 175 T HN 0.389 nan 8.240 nan 0.000 0.468 176 V N 3.178 123.130 119.914 0.062 0.000 2.667 176 V HA 0.796 4.925 4.120 0.015 0.000 0.308 176 V C -0.521 175.631 176.094 0.095 0.000 1.048 176 V CA -1.148 61.212 62.300 0.100 0.000 0.928 176 V CB 1.789 33.716 31.823 0.174 0.000 1.004 176 V HN 0.938 nan 8.190 nan 0.000 0.444 177 M N 5.547 125.206 119.600 0.098 0.000 2.383 177 M HA 0.641 5.130 4.480 0.015 0.000 0.325 177 M C -1.594 174.780 176.300 0.124 0.000 1.092 177 M CA -0.640 54.704 55.300 0.073 0.000 0.961 177 M CB 1.584 34.196 32.600 0.021 0.000 1.672 177 M HN 0.756 nan 8.290 nan 0.000 0.438 178 I N 4.539 125.169 120.570 0.099 0.000 2.420 178 I HA 0.412 4.591 4.170 0.015 0.000 0.282 178 I C -0.304 175.839 176.117 0.045 0.000 1.019 178 I CA -0.730 60.635 61.300 0.109 0.000 1.130 178 I CB 1.666 39.727 38.000 0.102 0.000 1.262 178 I HN 0.794 nan 8.210 nan 0.000 0.454 179 A N 5.580 128.415 122.820 0.025 0.000 2.316 179 A HA 0.837 5.166 4.320 0.015 0.000 0.311 179 A C 0.139 177.663 177.584 -0.099 0.000 1.339 179 A CA 0.007 52.031 52.037 -0.020 0.000 0.960 179 A CB 0.366 19.353 19.000 -0.021 0.000 1.152 179 A HN 0.860 nan 8.150 nan 0.000 0.547 180 A N 2.719 125.459 122.820 -0.135 0.000 3.502 180 A HA 0.879 5.208 4.320 0.015 0.000 0.264 180 A C -0.271 177.091 177.584 -0.371 0.000 1.099 180 A CA -0.530 51.304 52.037 -0.339 0.000 0.690 180 A CB 0.625 19.537 19.000 -0.147 0.000 1.449 180 A HN 0.805 nan 8.150 nan 0.000 0.700 181 H N -1.778 117.388 119.070 0.160 0.000 2.858 181 H HA 0.485 5.050 4.556 0.014 0.000 0.318 181 H C 1.471 176.863 175.328 0.107 0.000 1.419 181 H CA -0.052 56.124 56.048 0.214 0.000 1.373 181 H CB 0.720 30.606 29.762 0.206 0.000 1.915 181 H HN 0.765 nan 8.280 nan 0.000 0.704 182 G N 0.124 109.072 108.800 0.247 0.000 2.484 182 G HA2 -0.241 3.728 3.960 0.015 0.000 0.215 182 G HA3 -0.241 3.728 3.960 0.015 0.000 0.215 182 G C 1.193 176.165 174.900 0.120 0.000 1.219 182 G CA 0.430 45.613 45.100 0.139 0.000 0.791 182 G HN 0.549 nan 8.290 nan 0.000 0.550 183 N N 0.998 119.771 118.700 0.121 0.000 2.142 183 N HA -0.136 4.613 4.740 0.015 0.000 0.186 183 N C 2.709 178.258 175.510 0.065 0.000 1.023 183 N CA 1.711 54.805 53.050 0.072 0.000 0.852 183 N CB -0.265 38.239 38.487 0.030 0.000 0.998 183 N HN 0.454 nan 8.380 nan 0.000 0.424 184 S N 1.584 117.343 115.700 0.098 0.000 2.368 184 S HA -0.055 4.424 4.470 0.015 0.000 0.225 184 S C 2.200 176.811 174.600 0.019 0.000 1.030 184 S CA 0.717 58.953 58.200 0.059 0.000 0.999 184 S CB -0.752 62.505 63.200 0.096 0.000 0.844 184 S HN 0.207 nan 8.310 nan 0.000 0.459 185 L N 0.824 122.069 121.223 0.038 0.000 2.109 185 L HA 0.021 4.370 4.340 0.015 0.000 0.207 185 L C 3.203 180.073 176.870 0.001 0.000 1.086 185 L CA 1.082 55.925 54.840 0.005 0.000 0.760 185 L CB -0.431 41.647 42.059 0.031 0.000 0.910 185 L HN 0.281 nan 8.230 nan 0.000 0.437 186 R N -0.028 120.493 120.500 0.036 0.000 2.091 186 R HA -0.146 4.203 4.340 0.015 0.000 0.238 186 R C 2.307 178.622 176.300 0.026 0.000 1.136 186 R CA 1.484 57.612 56.100 0.046 0.000 0.959 186 R CB -0.767 29.574 30.300 0.068 0.000 0.856 186 R HN 0.442 nan 8.270 nan 0.000 0.437 187 G N 1.231 110.040 108.800 0.014 0.000 2.418 187 G HA2 -0.249 3.720 3.960 0.015 0.000 0.217 187 G HA3 -0.249 3.720 3.960 0.015 0.000 0.217 187 G C 1.344 176.211 174.900 -0.055 0.000 1.158 187 G CA 0.330 45.432 45.100 0.003 0.000 0.771 187 G HN 0.197 nan 8.290 nan 0.000 0.545 188 L N 0.854 122.003 121.223 -0.124 0.000 2.141 188 L HA 0.066 4.415 4.340 0.015 0.000 0.209 188 L C 2.834 179.532 176.870 -0.287 0.000 1.094 188 L CA 1.227 55.908 54.840 -0.264 0.000 0.763 188 L CB -0.305 41.540 42.059 -0.357 0.000 0.908 188 L HN 0.082 nan 8.230 nan 0.000 0.437 189 V N -0.010 119.798 119.914 -0.178 0.000 2.307 189 V HA -0.272 3.857 4.120 0.015 0.000 0.245 189 V C 2.592 178.645 176.094 -0.069 0.000 1.045 189 V CA 1.888 64.113 62.300 -0.125 0.000 1.024 189 V CB -0.823 31.018 31.823 0.030 0.000 0.651 189 V HN 0.535 nan 8.190 nan 0.000 0.449 190 K N 0.443 120.832 120.400 -0.018 0.000 2.034 190 K HA -0.300 4.029 4.320 0.015 0.000 0.214 190 K C 2.295 178.893 176.600 -0.003 0.000 1.051 190 K CA 2.418 58.709 56.287 0.007 0.000 0.931 190 K CB -0.790 31.739 32.500 0.048 0.000 0.715 190 K HN 0.675 nan 8.250 nan 0.000 0.446 191 H N 0.050 119.043 119.070 -0.129 0.000 2.321 191 H HA -0.088 4.477 4.556 0.015 0.000 0.300 191 H C 2.073 177.286 175.328 -0.192 0.000 1.087 191 H CA 1.893 57.846 56.048 -0.160 0.000 1.319 191 H CB -0.021 29.605 29.762 -0.226 0.000 1.379 191 H HN 0.260 nan 8.280 nan 0.000 0.501 192 L N 0.438 121.407 121.223 -0.423 0.000 2.083 192 L HA -0.155 4.194 4.340 0.015 0.000 0.209 192 L C 2.164 178.888 176.870 -0.244 0.000 1.083 192 L CA 1.556 56.103 54.840 -0.488 0.000 0.752 192 L CB -0.113 41.573 42.059 -0.622 0.000 0.899 192 L HN 0.421 nan 8.230 nan 0.000 0.433 193 E N -1.140 118.987 120.200 -0.122 0.000 2.389 193 E HA 0.121 4.480 4.350 0.015 0.000 0.199 193 E C 0.694 177.271 176.600 -0.038 0.000 0.978 193 E CA 0.464 56.848 56.400 -0.028 0.000 0.912 193 E CB 0.590 30.320 29.700 0.050 0.000 0.907 193 E HN 0.423 nan 8.360 nan 0.000 0.494 194 G N 2.359 111.126 108.800 -0.056 0.000 2.643 194 G HA2 -0.231 3.738 3.960 0.015 0.000 0.280 194 G HA3 -0.231 3.738 3.960 0.015 0.000 0.280 194 G C -0.311 174.572 174.900 -0.028 0.000 1.120 194 G CA -0.210 44.867 45.100 -0.039 0.000 1.165 194 G HN 0.117 nan 8.290 nan 0.000 0.540 195 I N 1.384 121.937 120.570 -0.030 0.000 2.412 195 I HA 0.447 4.626 4.170 0.015 0.000 0.296 195 I C 1.282 177.358 176.117 -0.067 0.000 0.987 195 I CA -0.563 60.717 61.300 -0.033 0.000 1.180 195 I CB 1.815 39.806 38.000 -0.016 0.000 1.340 195 I HN 0.548 nan 8.210 nan 0.000 0.455 196 S N 2.469 118.121 115.700 -0.079 0.000 2.580 196 S HA 0.035 4.514 4.470 0.015 0.000 0.266 196 S C 0.475 174.942 174.600 -0.221 0.000 1.354 196 S CA -0.259 57.865 58.200 -0.125 0.000 1.008 196 S CB 0.748 63.889 63.200 -0.097 0.000 0.898 196 S HN 0.630 nan 8.310 nan 0.000 0.555 197 D N 1.215 121.406 120.400 -0.350 0.000 2.224 197 D HA 0.107 4.756 4.640 0.015 0.000 0.205 197 D C 1.984 178.022 176.300 -0.438 0.000 0.965 197 D CA 1.394 54.971 54.000 -0.704 0.000 0.852 197 D CB -0.362 39.898 40.800 -0.899 0.000 0.947 197 D HN 0.666 nan 8.370 nan 0.000 0.494 198 A N 0.300 122.985 122.820 -0.225 0.000 2.021 198 A HA -0.076 4.253 4.320 0.015 0.000 0.216 198 A C 1.509 179.054 177.584 -0.065 0.000 1.163 198 A CA 0.962 52.934 52.037 -0.108 0.000 0.676 198 A CB 0.059 19.016 19.000 -0.071 0.000 0.818 198 A HN -0.020 nan 8.150 nan 0.000 0.453 199 D N -0.660 119.696 120.400 -0.074 0.000 2.271 199 D HA -0.007 4.642 4.640 0.015 0.000 0.206 199 D C 1.550 177.841 176.300 -0.014 0.000 0.967 199 D CA 0.273 54.252 54.000 -0.034 0.000 0.867 199 D CB -0.106 40.676 40.800 -0.030 0.000 0.960 199 D HN 0.299 nan 8.370 nan 0.000 0.509 200 I N 1.566 122.116 120.570 -0.034 0.000 2.399 200 I HA -0.226 3.953 4.170 0.015 0.000 0.254 200 I C 1.984 178.140 176.117 0.064 0.000 1.146 200 I CA 0.615 61.927 61.300 0.020 0.000 1.412 200 I CB -0.326 37.695 38.000 0.036 0.000 1.076 200 I HN -0.104 nan 8.210 nan 0.000 0.432 201 A N -0.785 122.073 122.820 0.064 0.000 2.125 201 A HA -0.171 4.158 4.320 0.015 0.000 0.219 201 A C 2.085 179.709 177.584 0.067 0.000 1.156 201 A CA 1.338 53.422 52.037 0.079 0.000 0.671 201 A CB -0.410 18.636 19.000 0.077 0.000 0.794 201 A HN 0.294 nan 8.150 nan 0.000 0.459 202 K N -1.247 119.184 120.400 0.052 0.000 2.356 202 K HA 0.255 4.584 4.320 0.015 0.000 0.195 202 K C 0.291 176.923 176.600 0.053 0.000 1.037 202 K CA -0.075 56.241 56.287 0.049 0.000 1.014 202 K CB -0.190 32.332 32.500 0.036 0.000 0.815 202 K HN 0.462 nan 8.250 nan 0.000 0.507 203 L N 1.424 122.682 121.223 0.059 0.000 2.290 203 L HA 0.311 4.660 4.340 0.015 0.000 0.284 203 L C -0.878 176.039 176.870 0.077 0.000 1.078 203 L CA 0.070 54.951 54.840 0.068 0.000 0.815 203 L CB 0.562 42.664 42.059 0.072 0.000 1.162 203 L HN 0.013 nan 8.230 nan 0.000 0.435 204 N N 5.398 124.144 118.700 0.076 0.000 2.295 204 N HA 0.409 5.158 4.740 0.015 0.000 0.293 204 N C -1.189 174.375 175.510 0.090 0.000 1.040 204 N CA -0.471 52.625 53.050 0.078 0.000 0.840 204 N CB 1.941 40.467 38.487 0.065 0.000 1.468 204 N HN 0.600 nan 8.380 nan 0.000 0.478 205 I N 4.595 125.230 120.570 0.108 0.000 2.352 205 I HA 0.231 4.410 4.170 0.015 0.000 0.290 205 I C -1.736 174.433 176.117 0.088 0.000 1.036 205 I CA -1.584 59.808 61.300 0.153 0.000 1.336 205 I CB 1.375 39.469 38.000 0.156 0.000 1.407 205 I HN 0.237 nan 8.210 nan 0.000 0.497 206 P HA 0.059 nan 4.420 nan 0.000 0.271 206 P C -0.258 177.049 177.300 0.012 0.000 1.218 206 P CA -0.235 62.850 63.100 -0.025 0.000 0.780 206 P CB 0.667 32.273 31.700 -0.157 0.000 0.901 207 T N -1.787 112.757 114.554 -0.017 0.000 2.897 207 T HA 0.446 4.805 4.350 0.015 0.000 0.294 207 T C 1.129 175.830 174.700 0.002 0.000 1.004 207 T CA 0.377 62.461 62.100 -0.027 0.000 1.106 207 T CB 0.053 68.880 68.868 -0.067 0.000 0.949 207 T HN 0.818 nan 8.240 nan 0.000 0.520 208 G N 2.399 111.212 108.800 0.021 0.000 2.143 208 G HA2 -0.181 3.788 3.960 0.015 0.000 0.249 208 G HA3 -0.181 3.788 3.960 0.015 0.000 0.249 208 G C -0.065 174.865 174.900 0.050 0.000 0.981 208 G CA 0.151 45.272 45.100 0.034 0.000 0.665 208 G HN 0.958 nan 8.290 nan 0.000 0.528 209 I N 0.969 121.591 120.570 0.087 0.000 2.468 209 I HA 0.356 4.535 4.170 0.015 0.000 0.284 209 I C -2.425 173.808 176.117 0.192 0.000 1.038 209 I CA -2.433 58.949 61.300 0.137 0.000 1.083 209 I CB 2.363 40.445 38.000 0.137 0.000 1.223 209 I HN -0.207 nan 8.210 nan 0.000 0.443 210 P HA 0.044 nan 4.420 nan 0.000 0.261 210 P C -0.788 176.465 177.300 -0.078 0.000 1.183 210 P CA 0.078 63.186 63.100 0.013 0.000 0.761 210 P CB 0.549 32.239 31.700 -0.017 0.000 0.785 211 L N 4.933 126.040 121.223 -0.193 0.000 2.280 211 L HA 0.397 4.746 4.340 0.015 0.000 0.287 211 L C -0.714 175.930 176.870 -0.377 0.000 1.023 211 L CA -0.840 53.690 54.840 -0.515 0.000 0.819 211 L CB 1.228 42.958 42.059 -0.548 0.000 1.212 211 L HN 0.069 nan 8.230 nan 0.000 0.420 212 V N 4.861 124.384 119.914 -0.653 0.000 2.630 212 V HA 0.486 4.615 4.120 0.015 0.000 0.305 212 V C -0.697 175.035 176.094 -0.604 0.000 1.046 212 V CA -0.451 61.498 62.300 -0.585 0.000 0.934 212 V CB 1.847 33.104 31.823 -0.943 0.000 1.003 212 V HN 0.474 nan 8.190 nan 0.000 0.451 213 F N 1.214 121.004 119.950 -0.267 0.000 2.536 213 F HA 0.451 4.987 4.527 0.015 0.000 0.322 213 F C 0.302 176.079 175.800 -0.037 0.000 1.144 213 F CA -0.614 57.312 58.000 -0.122 0.000 0.924 213 F CB 1.843 40.791 39.000 -0.087 0.000 1.181 213 F HN 0.445 nan 8.300 nan 0.000 0.438 214 E N 4.904 125.210 120.200 0.177 0.000 2.046 214 E HA 0.414 4.773 4.350 0.015 0.000 0.279 214 E C -0.853 175.831 176.600 0.139 0.000 0.989 214 E CA -0.348 56.139 56.400 0.146 0.000 0.798 214 E CB 1.098 30.886 29.700 0.147 0.000 1.086 214 E HN 0.477 nan 8.360 nan 0.000 0.399 215 L N 2.756 124.054 121.223 0.126 0.000 2.360 215 L HA 0.305 4.654 4.340 0.015 0.000 0.271 215 L C 0.476 177.388 176.870 0.070 0.000 1.057 215 L CA -0.892 54.011 54.840 0.105 0.000 0.803 215 L CB 0.664 42.792 42.059 0.115 0.000 1.207 215 L HN 0.510 nan 8.230 nan 0.000 0.445 216 D N -0.919 119.514 120.400 0.056 0.000 2.506 216 D HA 0.059 4.708 4.640 0.015 0.000 0.272 216 D C 0.762 177.079 176.300 0.028 0.000 1.214 216 D CA -0.604 53.419 54.000 0.038 0.000 1.067 216 D CB 0.319 41.138 40.800 0.031 0.000 1.117 216 D HN 0.673 nan 8.370 nan 0.000 0.578 217 E N -0.644 119.567 120.200 0.018 0.000 2.267 217 E HA -0.258 4.101 4.350 0.015 0.000 0.197 217 E C 0.447 177.051 176.600 0.006 0.000 0.998 217 E CA 1.270 57.675 56.400 0.008 0.000 0.830 217 E CB -0.736 28.967 29.700 0.005 0.000 0.751 217 E HN 0.473 nan 8.360 nan 0.000 0.491 218 N N 0.435 119.145 118.700 0.016 0.000 2.268 218 N HA 0.122 4.871 4.740 0.015 0.000 0.204 218 N C -0.837 174.696 175.510 0.038 0.000 1.124 218 N CA -0.173 52.888 53.050 0.020 0.000 0.838 218 N CB 0.592 39.090 38.487 0.018 0.000 0.994 218 N HN -0.058 nan 8.380 nan 0.000 0.489 219 L N 0.137 121.388 121.223 0.046 0.000 3.608 219 L HA -0.235 4.114 4.340 0.015 0.000 0.422 219 L C -0.583 176.340 176.870 0.089 0.000 1.260 219 L CA 1.292 56.190 54.840 0.098 0.000 0.889 219 L CB -2.115 40.034 42.059 0.151 0.000 1.821 219 L HN 0.247 nan 8.230 nan 0.000 0.884 220 K N -0.531 119.900 120.400 0.052 0.000 2.426 220 K HA 0.599 4.928 4.320 0.015 0.000 0.251 220 K C -2.375 174.260 176.600 0.057 0.000 0.941 220 K CA -2.013 54.288 56.287 0.024 0.000 0.808 220 K CB 2.051 34.553 32.500 0.004 0.000 1.265 220 K HN -0.284 nan 8.250 nan 0.000 0.432 221 P HA -0.111 nan 4.420 nan 0.000 0.256 221 P C 0.073 177.417 177.300 0.074 0.000 1.173 221 P CA 0.566 63.737 63.100 0.119 0.000 0.768 221 P CB 0.474 32.257 31.700 0.138 0.000 0.758 222 S N 2.907 118.651 115.700 0.074 0.000 2.501 222 S HA 0.130 4.609 4.470 0.015 0.000 0.220 222 S C 0.522 175.147 174.600 0.042 0.000 0.997 222 S CA 0.464 58.694 58.200 0.050 0.000 0.919 222 S CB -0.008 63.221 63.200 0.049 0.000 0.778 222 S HN 0.324 nan 8.310 nan 0.000 0.523 223 K N 0.516 120.948 120.400 0.052 0.000 2.555 223 K HA 0.516 4.845 4.320 0.015 0.000 0.279 223 K C -3.350 173.274 176.600 0.040 0.000 0.986 223 K CA -2.129 54.179 56.287 0.034 0.000 0.880 223 K CB 1.409 33.926 32.500 0.029 0.000 1.474 223 K HN -0.089 nan 8.250 nan 0.000 0.433 224 P HA 0.041 nan 4.420 nan 0.000 0.275 224 P C -0.717 176.565 177.300 -0.031 0.000 1.228 224 P CA -0.396 62.699 63.100 -0.009 0.000 0.786 224 P CB 0.717 32.408 31.700 -0.013 0.000 0.927 225 S N 2.255 117.816 115.700 -0.231 0.000 2.566 225 S HA 0.268 4.747 4.470 0.015 0.000 0.280 225 S C -0.490 173.957 174.600 -0.254 0.000 1.343 225 S CA 0.045 57.887 58.200 -0.598 0.000 1.036 225 S CB -0.461 61.941 63.200 -1.331 0.000 0.866 225 S HN 0.496 nan 8.310 nan 0.000 0.526 226 Y N -1.871 118.140 120.300 -0.482 0.000 2.513 226 Y HA 0.674 5.233 4.550 0.015 0.000 0.340 226 Y C -1.463 174.254 175.900 -0.306 0.000 1.055 226 Y CA -1.905 56.025 58.100 -0.283 0.000 1.020 226 Y CB 0.200 38.572 38.460 -0.145 0.000 1.301 226 Y HN 0.591 nan 8.280 nan 0.000 0.453 227 Y N 2.618 122.920 120.300 0.004 0.000 2.301 227 Y HA 0.356 4.915 4.550 0.015 0.000 0.325 227 Y C 1.091 177.018 175.900 0.045 0.000 1.203 227 Y CA -0.591 57.490 58.100 -0.032 0.000 1.255 227 Y CB 1.337 39.787 38.460 -0.016 0.000 1.232 227 Y HN 0.736 nan 8.280 nan 0.000 0.501 228 L N 1.489 122.806 121.223 0.157 0.000 2.610 228 L HA 0.038 4.387 4.340 0.015 0.000 0.232 228 L C 0.102 177.043 176.870 0.117 0.000 1.149 228 L CA 0.825 55.742 54.840 0.127 0.000 0.872 228 L CB 0.031 42.126 42.059 0.060 0.000 0.992 228 L HN 0.592 nan 8.230 nan 0.000 0.447 229 D N -0.986 119.495 120.400 0.135 0.000 2.586 229 D HA 0.171 4.819 4.640 0.015 0.000 0.254 229 D C -2.018 174.326 176.300 0.072 0.000 1.248 229 D CA -1.477 52.570 54.000 0.078 0.000 0.843 229 D CB 1.208 42.035 40.800 0.046 0.000 1.332 229 D HN -0.189 nan 8.370 nan 0.000 0.523 230 P HA -0.119 nan 4.420 nan 0.000 0.216 230 P C 0.903 178.203 177.300 -0.000 0.000 1.150 230 P CA 1.136 64.281 63.100 0.075 0.000 0.837 230 P CB 0.647 32.395 31.700 0.080 0.000 0.786 231 E N 0.005 120.204 120.200 -0.001 0.000 2.017 231 E HA -0.157 4.202 4.350 0.015 0.000 0.193 231 E C 2.204 178.779 176.600 -0.042 0.000 0.997 231 E CA 1.727 58.117 56.400 -0.017 0.000 0.804 231 E CB -1.423 28.273 29.700 -0.006 0.000 0.757 231 E HN 0.131 nan 8.360 nan 0.000 0.448 232 A N 1.012 123.805 122.820 -0.045 0.000 1.902 232 A HA -0.075 4.254 4.320 0.015 0.000 0.217 232 A C 2.374 179.886 177.584 -0.121 0.000 1.181 232 A CA 1.998 53.997 52.037 -0.062 0.000 0.623 232 A CB -0.939 18.035 19.000 -0.044 0.000 0.818 232 A HN 0.279 nan 8.150 nan 0.000 0.443 233 A N -0.260 122.441 122.820 -0.198 0.000 1.969 233 A HA 0.214 4.543 4.320 0.015 0.000 0.218 233 A C 2.452 179.855 177.584 -0.302 0.000 1.169 233 A CA 1.837 53.632 52.037 -0.404 0.000 0.635 233 A CB -0.890 17.583 19.000 -0.879 0.000 0.810 233 A HN 1.021 nan 8.150 nan 0.000 0.445 234 A N 0.174 122.888 122.820 -0.176 0.000 1.908 234 A HA 0.100 4.429 4.320 0.015 0.000 0.218 234 A C 2.520 180.055 177.584 -0.082 0.000 1.181 234 A CA 2.228 54.204 52.037 -0.102 0.000 0.627 234 A CB -1.192 17.777 19.000 -0.052 0.000 0.818 234 A HN 1.206 nan 8.150 nan 0.000 0.445 235 A N -1.133 121.642 122.820 -0.075 0.000 1.909 235 A HA 0.208 4.537 4.320 0.015 0.000 0.221 235 A C 2.155 179.710 177.584 -0.048 0.000 1.223 235 A CA 2.440 54.445 52.037 -0.053 0.000 0.658 235 A CB -1.487 17.483 19.000 -0.049 0.000 0.831 235 A HN 2.432 nan 8.150 nan 0.000 0.462 236 G N 0.000 108.760 108.800 -0.066 0.000 5.446 236 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 236 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 236 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925