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 3lbc_1_D DATA FIRST_RESID 1 DATA SEQUENCE MATNLRGVMA ALLTPFDQQQ ALDKASLRRL VQFNIQQGID GLYVGGSTGE DATA SEQUENCE AFVQSLSERE QVLEIVAEEA KGKIKLIAHV GCVSTAESQQ LAASAKRYGF DATA SEQUENCE DAVSAVTPFY YPFSFEEHCD HYRAIIDSAD GLPMVVYNIP ALSGVKLTLD DATA SEQUENCE QINTLVTLPG VGALKQTSGD LYQMEQIRRE HPDLVLYNGY DEIFASGLLA DATA SEQUENCE GADGGIGSTY NIMGWRYQGI VKALKEGDIQ TAQKLQTECN KVIDLLIKTG DATA SEQUENCE VFRGLKTVLH YMDVVSVPLC RKPFGPVDEK YLPELKALAQ QLMQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 A N -0.106 122.726 122.820 0.021 0.000 2.119 2 A HA 0.134 4.454 4.320 0.000 0.000 0.216 2 A C 1.721 179.320 177.584 0.025 0.000 1.152 2 A CA 2.042 54.090 52.037 0.019 0.000 0.708 2 A CB -0.374 18.635 19.000 0.015 0.000 0.805 2 A HN 0.470 nan 8.150 nan 0.000 0.460 3 T N -0.754 113.817 114.554 0.028 0.000 3.004 3 T HA 0.116 4.466 4.350 0.000 0.000 0.266 3 T C 0.462 175.187 174.700 0.042 0.000 0.986 3 T CA -0.306 61.815 62.100 0.034 0.000 0.902 3 T CB -0.204 68.681 68.868 0.028 0.000 1.118 3 T HN 0.430 nan 8.240 nan 0.000 0.522 4 N N 2.054 120.779 118.700 0.040 0.000 2.452 4 N HA 0.124 4.865 4.740 0.000 0.000 0.266 4 N C 0.598 176.150 175.510 0.070 0.000 1.209 4 N CA 0.117 53.194 53.050 0.045 0.000 0.929 4 N CB 0.256 38.766 38.487 0.038 0.000 1.063 4 N HN 0.203 nan 8.380 nan 0.000 0.472 5 L N 2.305 123.576 121.223 0.080 0.000 2.607 5 L HA 0.231 4.571 4.340 0.000 0.000 0.228 5 L C 0.786 177.757 176.870 0.169 0.000 1.123 5 L CA -0.085 54.844 54.840 0.149 0.000 0.890 5 L CB -0.066 42.100 42.059 0.178 0.000 1.103 5 L HN 0.415 nan 8.230 nan 0.000 0.468 6 R N 0.737 121.277 120.500 0.067 0.000 2.590 6 R HA 0.468 4.808 4.340 0.000 0.000 0.274 6 R C 0.352 176.736 176.300 0.139 0.000 1.061 6 R CA 0.596 56.718 56.100 0.037 0.000 1.081 6 R CB 0.613 30.910 30.300 -0.004 0.000 0.984 6 R HN 0.184 nan 8.270 nan 0.000 0.448 7 G N 0.141 109.059 108.800 0.197 0.000 2.357 7 G HA2 -0.004 3.956 3.960 0.000 0.000 0.289 7 G HA3 -0.004 3.956 3.960 0.000 0.000 0.289 7 G C -1.659 173.423 174.900 0.302 0.000 1.302 7 G CA -1.035 44.196 45.100 0.219 0.000 0.936 7 G HN 0.384 nan 8.290 nan 0.000 0.513 8 V N 1.358 121.409 119.914 0.230 0.000 2.333 8 V HA 0.647 4.767 4.120 0.000 0.000 0.274 8 V C 0.385 176.606 176.094 0.211 0.000 1.028 8 V CA 0.056 62.487 62.300 0.219 0.000 0.851 8 V CB 0.764 32.610 31.823 0.039 0.000 1.000 8 V HN 0.602 nan 8.190 nan 0.000 0.456 9 M N 4.173 123.920 119.600 0.244 0.000 2.326 9 M HA 0.668 5.149 4.480 0.000 0.000 0.306 9 M C -0.021 176.300 176.300 0.036 0.000 1.054 9 M CA -0.487 54.884 55.300 0.118 0.000 0.922 9 M CB 2.191 34.796 32.600 0.007 0.000 1.632 9 M HN 0.588 nan 8.290 nan 0.000 0.436 10 A N 2.318 125.176 122.820 0.062 0.000 2.401 10 A HA 0.685 5.005 4.320 0.000 0.000 0.259 10 A C 0.242 177.746 177.584 -0.135 0.000 1.103 10 A CA -0.495 51.502 52.037 -0.068 0.000 0.789 10 A CB 0.242 19.275 19.000 0.054 0.000 1.035 10 A HN 0.911 nan 8.150 nan 0.000 0.491 11 A N 2.827 125.492 122.820 -0.258 0.000 2.376 11 A HA 0.486 4.806 4.320 0.000 0.000 0.298 11 A C 0.022 177.534 177.584 -0.121 0.000 1.271 11 A CA -0.360 51.587 52.037 -0.150 0.000 0.926 11 A CB -0.439 18.418 19.000 -0.238 0.000 1.141 11 A HN 1.082 nan 8.150 nan 0.000 0.539 12 L N 3.373 124.551 121.223 -0.074 0.000 2.453 12 L HA 0.290 4.631 4.340 0.000 0.000 0.272 12 L C -0.031 176.737 176.870 -0.171 0.000 1.182 12 L CA 0.464 55.248 54.840 -0.094 0.000 0.858 12 L CB 0.284 42.307 42.059 -0.060 0.000 1.120 12 L HN 0.628 nan 8.230 nan 0.000 0.474 13 L N 3.724 124.835 121.223 -0.186 0.000 2.439 13 L HA 0.419 4.760 4.340 0.000 0.000 0.259 13 L C 0.248 176.947 176.870 -0.285 0.000 1.129 13 L CA -0.424 54.254 54.840 -0.270 0.000 0.803 13 L CB 1.056 42.978 42.059 -0.227 0.000 1.161 13 L HN 0.554 nan 8.230 nan 0.000 0.462 14 T N 2.040 116.353 114.554 -0.402 0.000 2.842 14 T HA 0.338 4.688 4.350 0.000 0.000 0.308 14 T C -2.494 171.696 174.700 -0.851 0.000 1.041 14 T CA -1.232 60.542 62.100 -0.542 0.000 0.964 14 T CB 1.220 69.753 68.868 -0.559 0.000 0.972 14 T HN 0.227 nan 8.240 nan 0.000 0.460 15 P HA 0.362 nan 4.420 nan 0.000 0.271 15 P C -0.871 176.107 177.300 -0.537 0.000 1.216 15 P CA -0.284 62.543 63.100 -0.454 0.000 0.771 15 P CB 0.349 31.911 31.700 -0.228 0.000 0.864 16 F N 1.131 121.055 119.950 -0.043 0.000 2.579 16 F HA 0.361 4.888 4.527 0.000 0.000 0.324 16 F C 0.869 176.650 175.800 -0.031 0.000 1.058 16 F CA -0.713 57.269 58.000 -0.030 0.000 0.944 16 F CB 0.826 39.814 39.000 -0.019 0.000 1.245 16 F HN 0.270 nan 8.300 nan 0.000 0.477 17 D N -0.375 120.140 120.400 0.192 0.000 2.506 17 D HA 0.182 4.822 4.640 0.000 0.000 0.272 17 D C 0.860 177.203 176.300 0.071 0.000 1.214 17 D CA -0.417 53.636 54.000 0.089 0.000 1.067 17 D CB 0.261 41.098 40.800 0.061 0.000 1.117 17 D HN 0.391 nan 8.370 nan 0.000 0.578 18 Q N -1.431 118.389 119.800 0.034 0.000 2.297 18 Q HA -0.162 4.179 4.340 0.000 0.000 0.208 18 Q C 1.041 177.049 176.000 0.014 0.000 0.981 18 Q CA 1.719 57.533 55.803 0.019 0.000 0.876 18 Q CB -0.159 28.585 28.738 0.009 0.000 0.921 18 Q HN 0.450 nan 8.270 nan 0.000 0.446 19 Q N -0.494 119.316 119.800 0.016 0.000 2.222 19 Q HA 0.196 4.536 4.340 0.000 0.000 0.206 19 Q C -0.457 175.529 176.000 -0.024 0.000 0.877 19 Q CA 0.107 55.909 55.803 -0.001 0.000 0.958 19 Q CB 0.565 29.305 28.738 0.003 0.000 1.075 19 Q HN 0.280 nan 8.270 nan 0.000 0.483 20 Q N -2.230 117.556 119.800 -0.024 0.000 2.416 20 Q HA -0.232 4.108 4.340 0.000 0.000 0.235 20 Q C -0.392 175.520 176.000 -0.147 0.000 0.773 20 Q CA 0.706 56.419 55.803 -0.150 0.000 1.286 20 Q CB -1.825 26.776 28.738 -0.229 0.000 1.556 20 Q HN 0.445 nan 8.270 nan 0.000 0.650 21 A N 0.610 123.454 122.820 0.040 0.000 2.279 21 A HA 0.606 4.927 4.320 0.000 0.000 0.303 21 A C 0.047 177.799 177.584 0.280 0.000 1.108 21 A CA -0.511 51.588 52.037 0.105 0.000 0.830 21 A CB 0.618 19.655 19.000 0.061 0.000 1.106 21 A HN 0.260 nan 8.150 nan 0.000 0.493 22 L N 0.905 122.292 121.223 0.273 0.000 2.540 22 L HA 0.125 4.465 4.340 0.000 0.000 0.276 22 L C -0.114 176.812 176.870 0.093 0.000 1.212 22 L CA 0.516 55.479 54.840 0.205 0.000 0.893 22 L CB 0.194 42.316 42.059 0.104 0.000 1.138 22 L HN 0.642 nan 8.230 nan 0.000 0.491 23 D N 4.164 124.580 120.400 0.028 0.000 2.485 23 D HA 0.141 4.782 4.640 0.000 0.000 0.221 23 D C 0.738 177.020 176.300 -0.030 0.000 1.112 23 D CA -0.197 53.805 54.000 0.002 0.000 0.911 23 D CB 0.698 41.491 40.800 -0.012 0.000 1.019 23 D HN 0.632 nan 8.370 nan 0.000 0.516 24 K N 1.905 122.295 120.400 -0.016 0.000 2.063 24 K HA -0.146 4.175 4.320 0.000 0.000 0.208 24 K C 1.884 178.467 176.600 -0.028 0.000 1.048 24 K CA 1.389 57.661 56.287 -0.026 0.000 0.928 24 K CB 0.034 32.523 32.500 -0.017 0.000 0.713 24 K HN 0.393 nan 8.250 nan 0.000 0.442 25 A N 1.226 124.035 122.820 -0.018 0.000 1.908 25 A HA -0.177 4.143 4.320 0.000 0.000 0.218 25 A C 2.260 179.831 177.584 -0.022 0.000 1.181 25 A CA 1.983 54.011 52.037 -0.015 0.000 0.627 25 A CB -0.591 18.405 19.000 -0.007 0.000 0.818 25 A HN 0.190 nan 8.150 nan 0.000 0.445 26 S N -0.710 114.972 115.700 -0.031 0.000 2.383 26 S HA -0.095 4.375 4.470 0.000 0.000 0.227 26 S C 1.840 176.403 174.600 -0.060 0.000 1.026 26 S CA 1.244 59.417 58.200 -0.046 0.000 0.981 26 S CB -0.371 62.794 63.200 -0.057 0.000 0.818 26 S HN 0.502 nan 8.310 nan 0.000 0.472 27 L N 2.269 123.449 121.223 -0.072 0.000 2.017 27 L HA -0.032 4.308 4.340 0.000 0.000 0.208 27 L C 2.169 179.013 176.870 -0.044 0.000 1.073 27 L CA 1.736 56.529 54.840 -0.079 0.000 0.745 27 L CB -0.513 41.493 42.059 -0.088 0.000 0.894 27 L HN 0.112 nan 8.230 nan 0.000 0.432 28 R N -0.800 119.680 120.500 -0.033 0.000 2.081 28 R HA -0.130 4.210 4.340 0.000 0.000 0.235 28 R C 2.395 178.697 176.300 0.004 0.000 1.131 28 R CA 1.695 57.785 56.100 -0.018 0.000 0.960 28 R CB -0.389 29.900 30.300 -0.018 0.000 0.856 28 R HN 0.394 nan 8.270 nan 0.000 0.436 29 R N 0.354 120.857 120.500 0.004 0.000 2.081 29 R HA -0.131 4.210 4.340 0.000 0.000 0.235 29 R C 2.291 178.632 176.300 0.070 0.000 1.131 29 R CA 1.078 57.196 56.100 0.031 0.000 0.960 29 R CB -0.422 29.881 30.300 0.006 0.000 0.856 29 R HN 0.117 nan 8.270 nan 0.000 0.436 30 L N 0.705 121.946 121.223 0.031 0.000 2.083 30 L HA -0.124 4.216 4.340 0.000 0.000 0.209 30 L C 2.031 178.972 176.870 0.118 0.000 1.083 30 L CA 1.504 56.384 54.840 0.067 0.000 0.752 30 L CB -0.293 41.759 42.059 -0.012 0.000 0.899 30 L HN -0.104 nan 8.230 nan 0.000 0.433 31 V N -0.450 119.498 119.914 0.056 0.000 2.295 31 V HA -0.281 3.840 4.120 0.000 0.000 0.246 31 V C 2.687 178.819 176.094 0.063 0.000 1.049 31 V CA 1.717 64.043 62.300 0.043 0.000 1.024 31 V CB -0.658 31.167 31.823 0.003 0.000 0.648 31 V HN 0.503 nan 8.190 nan 0.000 0.447 32 Q N -1.038 118.804 119.800 0.070 0.000 2.084 32 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 32 Q C 2.079 178.139 176.000 0.101 0.000 0.978 32 Q CA 1.733 57.575 55.803 0.065 0.000 0.844 32 Q CB -0.653 28.121 28.738 0.060 0.000 0.898 32 Q HN 0.660 nan 8.270 nan 0.000 0.426 33 F N 2.266 122.225 119.950 0.015 0.000 2.126 33 F HA -0.201 4.326 4.527 0.000 0.000 0.299 33 F C 1.850 177.684 175.800 0.057 0.000 1.096 33 F CA 1.281 59.302 58.000 0.035 0.000 1.255 33 F CB -0.191 38.832 39.000 0.039 0.000 0.997 33 F HN 0.112 nan 8.300 nan 0.000 0.479 34 N N 0.732 119.500 118.700 0.114 0.000 2.142 34 N HA -0.165 4.575 4.740 0.000 0.000 0.186 34 N C 2.111 177.607 175.510 -0.024 0.000 1.023 34 N CA 1.835 54.907 53.050 0.037 0.000 0.852 34 N CB -0.325 38.219 38.487 0.094 0.000 0.998 34 N HN 0.360 nan 8.380 nan 0.000 0.424 35 I N 1.555 122.118 120.570 -0.011 0.000 2.226 35 I HA -0.248 3.923 4.170 0.000 0.000 0.245 35 I C 2.256 178.342 176.117 -0.051 0.000 1.100 35 I CA 0.976 62.264 61.300 -0.020 0.000 1.374 35 I CB -0.184 37.809 38.000 -0.012 0.000 1.057 35 I HN 0.081 nan 8.210 nan 0.000 0.413 36 Q N 0.778 120.524 119.800 -0.092 0.000 2.226 36 Q HA -0.220 4.121 4.340 0.000 0.000 0.204 36 Q C 1.909 177.815 176.000 -0.156 0.000 0.975 36 Q CA 1.270 56.999 55.803 -0.124 0.000 0.866 36 Q CB -0.343 28.309 28.738 -0.143 0.000 0.915 36 Q HN 0.718 nan 8.270 nan 0.000 0.440 37 Q N -0.953 118.735 119.800 -0.187 0.000 2.373 37 Q HA 0.248 4.588 4.340 0.000 0.000 0.206 37 Q C 0.542 176.551 176.000 0.015 0.000 0.942 37 Q CA 0.546 56.294 55.803 -0.091 0.000 0.953 37 Q CB 0.103 28.840 28.738 -0.002 0.000 1.022 37 Q HN 0.250 nan 8.270 nan 0.000 0.502 38 G N 1.385 110.178 108.800 -0.011 0.000 2.147 38 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 38 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 38 G C -0.066 174.856 174.900 0.036 0.000 1.005 38 G CA 0.073 45.182 45.100 0.016 0.000 0.713 38 G HN 0.459 nan 8.290 nan 0.000 0.515 39 I N 0.783 121.375 120.570 0.036 0.000 2.813 39 I HA 0.241 4.411 4.170 0.000 0.000 0.287 39 I C 1.244 177.393 176.117 0.053 0.000 1.196 39 I CA -0.130 61.202 61.300 0.053 0.000 1.421 39 I CB 0.653 38.691 38.000 0.063 0.000 1.365 39 I HN 0.142 nan 8.210 nan 0.000 0.591 40 D N 4.741 125.184 120.400 0.071 0.000 2.277 40 D HA 0.159 4.800 4.640 0.000 0.000 0.208 40 D C 0.600 176.941 176.300 0.069 0.000 0.962 40 D CA 1.075 55.120 54.000 0.074 0.000 0.865 40 D CB 0.226 41.087 40.800 0.102 0.000 0.939 40 D HN 0.685 nan 8.370 nan 0.000 0.510 41 G N -0.837 108.004 108.800 0.069 0.000 2.342 41 G HA2 0.489 4.449 3.960 0.000 0.000 0.297 41 G HA3 0.489 4.449 3.960 0.000 0.000 0.297 41 G C -1.972 172.960 174.900 0.053 0.000 1.313 41 G CA -0.826 44.307 45.100 0.055 0.000 0.830 41 G HN 0.028 nan 8.290 nan 0.000 0.506 42 L N -0.155 121.098 121.223 0.050 0.000 2.381 42 L HA 0.525 4.865 4.340 0.000 0.000 0.268 42 L C -1.446 175.482 176.870 0.097 0.000 0.997 42 L CA -0.983 53.890 54.840 0.056 0.000 0.818 42 L CB 2.665 44.748 42.059 0.039 0.000 1.310 42 L HN 0.633 nan 8.230 nan 0.000 0.416 43 Y N 2.955 123.203 120.300 -0.086 0.000 2.417 43 Y HA 0.563 5.113 4.550 0.000 0.000 0.336 43 Y C -0.715 175.139 175.900 -0.076 0.000 0.961 43 Y CA -0.633 57.400 58.100 -0.112 0.000 1.215 43 Y CB 1.132 39.440 38.460 -0.252 0.000 1.120 43 Y HN 0.211 nan 8.280 nan 0.000 0.499 44 V N 5.161 124.952 119.914 -0.205 0.000 2.483 44 V HA 0.610 4.730 4.120 0.000 0.000 0.295 44 V C 0.702 176.644 176.094 -0.252 0.000 1.035 44 V CA -0.207 62.003 62.300 -0.148 0.000 0.896 44 V CB 1.126 32.968 31.823 0.032 0.000 0.986 44 V HN 1.013 nan 8.190 nan 0.000 0.447 45 G N 3.047 111.740 108.800 -0.179 0.000 2.137 45 G HA2 -0.109 3.851 3.960 0.000 0.000 0.237 45 G HA3 -0.109 3.851 3.960 0.000 0.000 0.237 45 G C 0.414 175.260 174.900 -0.091 0.000 1.002 45 G CA 0.083 45.094 45.100 -0.148 0.000 0.702 45 G HN 1.326 nan 8.290 nan 0.000 0.515 46 G N -0.593 108.106 108.800 -0.168 0.000 2.543 46 G HA2 0.595 4.555 3.960 0.000 0.000 0.267 46 G HA3 0.595 4.555 3.960 0.000 0.000 0.267 46 G C 1.308 176.085 174.900 -0.205 0.000 1.406 46 G CA 0.916 45.885 45.100 -0.218 0.000 1.048 46 G HN 0.651 nan 8.290 nan 0.000 0.548 47 S N -0.601 115.103 115.700 0.008 0.000 2.370 47 S HA -0.160 4.311 4.470 0.000 0.000 0.226 47 S C 2.431 176.961 174.600 -0.116 0.000 1.033 47 S CA 2.010 60.307 58.200 0.161 0.000 1.011 47 S CB -0.520 62.903 63.200 0.372 0.000 0.852 47 S HN 0.586 nan 8.310 nan 0.000 0.457 48 T N 1.314 115.693 114.554 -0.292 0.000 2.929 48 T HA -0.004 4.347 4.350 0.000 0.000 0.271 48 T C 1.767 176.021 174.700 -0.743 0.000 1.085 48 T CA 1.174 62.761 62.100 -0.856 0.000 1.125 48 T CB -0.448 68.167 68.868 -0.421 0.000 0.874 48 T HN 0.564 nan 8.240 nan 0.000 0.494 49 G N 0.437 108.998 108.800 -0.398 0.000 3.088 49 G HA2 0.124 4.085 3.960 0.000 0.000 0.212 49 G HA3 0.124 4.085 3.960 0.000 0.000 0.212 49 G C 0.236 175.007 174.900 -0.215 0.000 1.173 49 G CA -0.189 44.732 45.100 -0.299 0.000 0.779 49 G HN 0.562 nan 8.290 nan 0.000 0.540 50 E N -1.487 118.586 120.200 -0.212 0.000 2.586 50 E HA -0.309 4.042 4.350 0.000 0.000 0.259 50 E C 1.748 178.373 176.600 0.041 0.000 1.107 50 E CA 0.071 56.502 56.400 0.050 0.000 0.754 50 E CB -1.345 28.497 29.700 0.236 0.000 1.335 50 E HN 0.521 nan 8.360 nan 0.000 0.411 51 A N -0.243 122.472 122.820 -0.175 0.000 2.024 51 A HA -0.149 4.172 4.320 0.000 0.000 0.220 51 A C 1.425 178.873 177.584 -0.225 0.000 1.164 51 A CA 1.422 53.298 52.037 -0.268 0.000 0.643 51 A CB -0.371 18.351 19.000 -0.464 0.000 0.806 51 A HN 0.313 nan 8.150 nan 0.000 0.451 52 F N -0.698 119.366 119.950 0.190 0.000 2.811 52 F HA 0.112 4.640 4.527 0.000 0.000 0.301 52 F C 1.431 177.323 175.800 0.153 0.000 1.151 52 F CA 0.638 58.756 58.000 0.197 0.000 1.412 52 F CB 0.038 39.167 39.000 0.215 0.000 1.113 52 F HN 0.138 nan 8.300 nan 0.000 0.579 53 V N -3.143 116.917 119.914 0.244 0.000 3.070 53 V HA 0.361 4.481 4.120 0.000 0.000 0.345 53 V C -0.050 176.106 176.094 0.103 0.000 1.403 53 V CA -0.331 62.068 62.300 0.165 0.000 1.155 53 V CB -0.698 31.224 31.823 0.166 0.000 1.140 53 V HN 0.104 nan 8.190 nan 0.000 0.505 54 Q N 1.108 120.972 119.800 0.106 0.000 2.399 54 Q HA 0.674 5.014 4.340 0.000 0.000 0.276 54 Q C -0.010 176.029 176.000 0.065 0.000 1.098 54 Q CA -0.308 55.542 55.803 0.078 0.000 0.827 54 Q CB 2.627 31.416 28.738 0.086 0.000 1.386 54 Q HN 0.632 nan 8.270 nan 0.000 0.443 55 S N 0.158 115.887 115.700 0.048 0.000 2.681 55 S HA 0.316 4.786 4.470 0.000 0.000 0.270 55 S C 1.126 175.746 174.600 0.033 0.000 1.209 55 S CA -0.661 57.563 58.200 0.040 0.000 0.988 55 S CB 0.407 63.624 63.200 0.028 0.000 1.006 55 S HN 0.666 nan 8.310 nan 0.000 0.558 56 L N 1.111 122.350 121.223 0.026 0.000 2.046 56 L HA -0.112 4.229 4.340 0.000 0.000 0.208 56 L C 3.086 179.966 176.870 0.017 0.000 1.077 56 L CA 1.656 56.505 54.840 0.015 0.000 0.747 56 L CB -1.046 41.017 42.059 0.007 0.000 0.896 56 L HN 0.966 nan 8.230 nan 0.000 0.432 57 S N -0.590 115.123 115.700 0.022 0.000 2.382 57 S HA -0.203 4.267 4.470 0.000 0.000 0.228 57 S C 1.682 176.302 174.600 0.033 0.000 1.027 57 S CA 1.133 59.350 58.200 0.029 0.000 0.991 57 S CB -0.371 62.844 63.200 0.026 0.000 0.823 57 S HN 0.471 nan 8.310 nan 0.000 0.469 58 E N 1.247 121.467 120.200 0.034 0.000 2.106 58 E HA -0.046 4.305 4.350 0.000 0.000 0.192 58 E C 2.477 179.096 176.600 0.031 0.000 0.984 58 E CA 0.820 57.246 56.400 0.043 0.000 0.806 58 E CB -0.125 29.612 29.700 0.062 0.000 0.750 58 E HN 0.539 nan 8.360 nan 0.000 0.458 59 R N 0.854 121.365 120.500 0.018 0.000 2.092 59 R HA -0.112 4.229 4.340 0.000 0.000 0.231 59 R C 2.147 178.446 176.300 -0.002 0.000 1.119 59 R CA 1.167 57.261 56.100 -0.010 0.000 0.970 59 R CB -0.081 30.200 30.300 -0.032 0.000 0.864 59 R HN 0.227 nan 8.270 nan 0.000 0.440 60 E N 0.536 120.755 120.200 0.033 0.000 2.106 60 E HA -0.239 4.112 4.350 0.000 0.000 0.192 60 E C 2.036 178.682 176.600 0.078 0.000 0.984 60 E CA 0.834 57.301 56.400 0.111 0.000 0.806 60 E CB -0.015 29.767 29.700 0.137 0.000 0.750 60 E HN 0.354 nan 8.360 nan 0.000 0.458 61 Q N 0.887 120.704 119.800 0.028 0.000 2.084 61 Q HA -0.164 4.177 4.340 0.000 0.000 0.202 61 Q C 2.256 178.224 176.000 -0.055 0.000 0.978 61 Q CA 1.332 57.124 55.803 -0.019 0.000 0.844 61 Q CB 0.145 28.884 28.738 0.002 0.000 0.898 61 Q HN 0.129 nan 8.270 nan 0.000 0.426 62 V N 1.052 120.947 119.914 -0.032 0.000 2.295 62 V HA -0.283 3.837 4.120 0.000 0.000 0.246 62 V C 2.351 178.430 176.094 -0.024 0.000 1.049 62 V CA 1.544 63.820 62.300 -0.040 0.000 1.024 62 V CB -0.519 31.277 31.823 -0.045 0.000 0.648 62 V HN 0.402 nan 8.190 nan 0.000 0.447 63 L N -0.163 121.056 121.223 -0.006 0.000 2.012 63 L HA -0.242 4.098 4.340 0.000 0.000 0.210 63 L C 2.604 179.485 176.870 0.019 0.000 1.073 63 L CA 2.215 57.116 54.840 0.101 0.000 0.748 63 L CB -0.631 41.453 42.059 0.040 0.000 0.891 63 L HN 0.448 nan 8.230 nan 0.000 0.431 64 E N 0.811 120.754 120.200 -0.429 0.000 2.051 64 E HA -0.230 4.120 4.350 0.000 0.000 0.192 64 E C 2.311 178.702 176.600 -0.347 0.000 0.991 64 E CA 1.286 57.175 56.400 -0.852 0.000 0.799 64 E CB -0.027 29.109 29.700 -0.941 0.000 0.748 64 E HN 0.450 nan 8.360 nan 0.000 0.449 65 I N 0.456 120.907 120.570 -0.198 0.000 2.179 65 I HA -0.247 3.923 4.170 0.000 0.000 0.242 65 I C 2.393 178.455 176.117 -0.092 0.000 1.088 65 I CA 0.684 61.912 61.300 -0.120 0.000 1.357 65 I CB -0.169 37.781 38.000 -0.083 0.000 1.051 65 I HN 0.080 nan 8.210 nan 0.000 0.409 66 V N 1.147 121.028 119.914 -0.055 0.000 2.343 66 V HA -0.306 3.814 4.120 0.000 0.000 0.247 66 V C 2.724 178.743 176.094 -0.124 0.000 1.051 66 V CA 2.009 64.282 62.300 -0.045 0.000 1.036 66 V CB -1.034 30.814 31.823 0.041 0.000 0.654 66 V HN 0.501 nan 8.190 nan 0.000 0.451 67 A N -0.224 122.497 122.820 -0.166 0.000 1.902 67 A HA -0.237 4.083 4.320 0.000 0.000 0.217 67 A C 2.163 179.647 177.584 -0.167 0.000 1.181 67 A CA 1.824 53.696 52.037 -0.275 0.000 0.623 67 A CB -0.454 18.420 19.000 -0.209 0.000 0.818 67 A HN 0.640 nan 8.150 nan 0.000 0.443 68 E N -0.383 119.740 120.200 -0.128 0.000 2.110 68 E HA -0.175 4.175 4.350 0.000 0.000 0.193 68 E C 1.839 178.393 176.600 -0.076 0.000 0.988 68 E CA 1.154 57.499 56.400 -0.090 0.000 0.804 68 E CB -0.097 29.553 29.700 -0.083 0.000 0.745 68 E HN 0.562 nan 8.360 nan 0.000 0.458 69 E N -0.119 120.034 120.200 -0.079 0.000 2.122 69 E HA -0.022 4.328 4.350 0.000 0.000 0.190 69 E C 1.516 178.078 176.600 -0.064 0.000 0.977 69 E CA 0.931 57.295 56.400 -0.059 0.000 0.820 69 E CB 0.284 29.956 29.700 -0.048 0.000 0.770 69 E HN 0.221 nan 8.360 nan 0.000 0.462 70 A N 0.579 123.343 122.820 -0.094 0.000 2.390 70 A HA 0.093 4.413 4.320 0.000 0.000 0.225 70 A C 1.022 178.533 177.584 -0.122 0.000 1.232 70 A CA -0.319 51.661 52.037 -0.095 0.000 0.964 70 A CB 0.158 19.103 19.000 -0.092 0.000 1.064 70 A HN -0.013 nan 8.150 nan 0.000 0.525 71 K N 0.488 120.792 120.400 -0.160 0.000 2.504 71 K HA 0.232 4.552 4.320 0.000 0.000 0.278 71 K C 1.292 177.836 176.600 -0.093 0.000 1.025 71 K CA 1.232 57.423 56.287 -0.160 0.000 1.093 71 K CB -0.178 32.232 32.500 -0.150 0.000 0.873 71 K HN 0.812 nan 8.250 nan 0.000 0.483 72 G N 4.149 112.902 108.800 -0.078 0.000 2.527 72 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 72 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 72 G C 0.964 175.843 174.900 -0.036 0.000 1.177 72 G CA 0.218 45.291 45.100 -0.046 0.000 0.695 72 G HN 0.602 nan 8.290 nan 0.000 0.517 73 K N 0.960 121.335 120.400 -0.041 0.000 2.026 73 K HA 0.152 4.472 4.320 0.000 0.000 0.208 73 K C 1.699 178.286 176.600 -0.022 0.000 1.048 73 K CA 1.832 58.102 56.287 -0.029 0.000 0.929 73 K CB -0.334 32.147 32.500 -0.031 0.000 0.713 73 K HN 0.899 nan 8.250 nan 0.000 0.439 74 I N -2.296 118.256 120.570 -0.029 0.000 3.174 74 I HA 0.380 4.550 4.170 0.000 0.000 0.313 74 I C -0.673 175.432 176.117 -0.020 0.000 1.155 74 I CA -1.383 59.910 61.300 -0.013 0.000 0.977 74 I CB 1.681 39.678 38.000 -0.004 0.000 1.248 74 I HN -0.362 nan 8.210 nan 0.000 0.453 75 K N 2.620 123.026 120.400 0.010 0.000 2.326 75 K HA 0.537 4.858 4.320 0.000 0.000 0.275 75 K C -0.914 175.692 176.600 0.010 0.000 1.018 75 K CA -0.107 56.193 56.287 0.021 0.000 0.962 75 K CB 0.903 33.444 32.500 0.067 0.000 0.953 75 K HN 0.546 nan 8.250 nan 0.000 0.475 76 L N 4.291 125.513 121.223 -0.002 0.000 2.376 76 L HA 0.495 4.835 4.340 0.000 0.000 0.275 76 L C -0.301 176.722 176.870 0.254 0.000 0.987 76 L CA -0.569 54.281 54.840 0.016 0.000 0.828 76 L CB 1.315 43.143 42.059 -0.385 0.000 1.249 76 L HN 0.399 nan 8.230 nan 0.000 0.409 77 I N 2.845 123.579 120.570 0.273 0.000 2.378 77 I HA 0.527 4.697 4.170 0.000 0.000 0.291 77 I C 0.167 176.296 176.117 0.019 0.000 0.992 77 I CA -0.489 60.926 61.300 0.191 0.000 1.154 77 I CB 2.048 40.130 38.000 0.137 0.000 1.315 77 I HN 0.616 nan 8.210 nan 0.000 0.448 78 A N 5.868 128.593 122.820 -0.158 0.000 2.252 78 A HA 0.278 4.599 4.320 0.000 0.000 0.309 78 A C -0.390 176.940 177.584 -0.423 0.000 1.285 78 A CA -0.394 51.321 52.037 -0.538 0.000 0.900 78 A CB 0.077 18.468 19.000 -1.015 0.000 1.157 78 A HN 0.805 nan 8.150 nan 0.000 0.536 79 H N 3.744 122.477 119.070 -0.562 0.000 2.864 79 H HA 0.286 4.842 4.556 0.000 0.000 0.281 79 H C 0.438 175.629 175.328 -0.228 0.000 1.093 79 H CA 0.506 56.314 56.048 -0.401 0.000 1.453 79 H CB 1.223 30.707 29.762 -0.462 0.000 1.462 79 H HN 0.539 nan 8.280 nan 0.000 0.480 80 V N 2.622 122.173 119.914 -0.605 0.000 3.483 80 V HA 0.389 4.509 4.120 0.000 0.000 0.301 80 V C 1.079 176.927 176.094 -0.410 0.000 1.389 80 V CA 0.106 62.150 62.300 -0.427 0.000 1.101 80 V CB -0.039 31.616 31.823 -0.280 0.000 0.971 80 V HN 0.674 nan 8.190 nan 0.000 0.434 81 G N -0.095 108.272 108.800 -0.722 0.000 2.365 81 G HA2 0.414 4.374 3.960 0.000 0.000 0.249 81 G HA3 0.414 4.374 3.960 0.000 0.000 0.249 81 G C -0.327 174.692 174.900 0.198 0.000 1.288 81 G CA 0.402 45.409 45.100 -0.156 0.000 0.887 81 G HN 0.539 nan 8.290 nan 0.000 0.524 82 C N 0.951 120.381 119.300 0.218 0.000 3.213 82 C HA 0.377 4.837 4.460 0.000 0.000 0.319 82 C C 1.695 176.728 174.990 0.071 0.000 1.386 82 C CA -0.533 58.622 59.018 0.229 0.000 1.494 82 C CB 1.501 29.311 27.740 0.116 0.000 1.905 82 C HN 0.538 nan 8.230 nan 0.000 0.456 83 V N 1.187 121.027 119.914 -0.124 0.000 2.453 83 V HA -0.069 4.051 4.120 0.000 0.000 0.247 83 V C 1.343 177.359 176.094 -0.130 0.000 1.048 83 V CA 1.983 64.117 62.300 -0.276 0.000 1.049 83 V CB -0.341 31.277 31.823 -0.342 0.000 0.672 83 V HN 0.884 nan 8.190 nan 0.000 0.457 84 S N -0.303 115.380 115.700 -0.028 0.000 2.528 84 S HA 0.047 4.518 4.470 0.000 0.000 0.277 84 S C 1.317 175.954 174.600 0.061 0.000 1.297 84 S CA 0.146 58.346 58.200 -0.000 0.000 1.052 84 S CB 1.340 64.543 63.200 0.005 0.000 0.917 84 S HN 0.457 nan 8.310 nan 0.000 0.492 85 T N 5.117 119.701 114.554 0.051 0.000 2.777 85 T HA -0.027 4.323 4.350 0.000 0.000 0.266 85 T C 2.164 176.814 174.700 -0.083 0.000 1.040 85 T CA 1.403 63.500 62.100 -0.005 0.000 1.141 85 T CB -0.627 68.224 68.868 -0.028 0.000 0.868 85 T HN 0.809 nan 8.240 nan 0.000 0.444 86 A N 1.726 124.512 122.820 -0.056 0.000 1.908 86 A HA -0.164 4.156 4.320 0.000 0.000 0.218 86 A C 2.208 179.758 177.584 -0.057 0.000 1.181 86 A CA 1.681 53.683 52.037 -0.059 0.000 0.627 86 A CB -0.560 18.414 19.000 -0.043 0.000 0.818 86 A HN 0.564 nan 8.150 nan 0.000 0.445 87 E N -0.169 120.008 120.200 -0.037 0.000 2.072 87 E HA -0.111 4.240 4.350 0.000 0.000 0.191 87 E C 2.310 178.877 176.600 -0.056 0.000 0.985 87 E CA 1.264 57.645 56.400 -0.032 0.000 0.801 87 E CB -0.146 29.552 29.700 -0.004 0.000 0.750 87 E HN 0.598 nan 8.360 nan 0.000 0.452 88 S N 1.092 116.751 115.700 -0.068 0.000 2.382 88 S HA -0.197 4.273 4.470 0.000 0.000 0.228 88 S C 1.916 176.427 174.600 -0.148 0.000 1.027 88 S CA 1.023 59.151 58.200 -0.120 0.000 0.991 88 S CB -0.167 62.931 63.200 -0.170 0.000 0.823 88 S HN 0.275 nan 8.310 nan 0.000 0.469 89 Q N 0.724 120.439 119.800 -0.142 0.000 2.124 89 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 89 Q C 2.398 178.331 176.000 -0.112 0.000 0.977 89 Q CA 1.155 56.880 55.803 -0.130 0.000 0.850 89 Q CB -0.170 28.499 28.738 -0.115 0.000 0.901 89 Q HN 0.603 nan 8.270 nan 0.000 0.429 90 Q N 0.731 120.473 119.800 -0.096 0.000 2.050 90 Q HA -0.159 4.182 4.340 0.000 0.000 0.202 90 Q C 2.052 177.986 176.000 -0.111 0.000 0.980 90 Q CA 1.017 56.766 55.803 -0.090 0.000 0.840 90 Q CB 0.002 28.701 28.738 -0.066 0.000 0.898 90 Q HN 0.383 nan 8.270 nan 0.000 0.424 91 L N 0.187 121.340 121.223 -0.115 0.000 2.131 91 L HA -0.155 4.185 4.340 0.000 0.000 0.210 91 L C 2.555 179.318 176.870 -0.178 0.000 1.092 91 L CA 0.859 55.614 54.840 -0.141 0.000 0.759 91 L CB -0.584 41.386 42.059 -0.149 0.000 0.903 91 L HN 0.301 nan 8.230 nan 0.000 0.435 92 A N 0.169 122.891 122.820 -0.164 0.000 1.902 92 A HA -0.165 4.155 4.320 0.000 0.000 0.217 92 A C 2.545 180.041 177.584 -0.146 0.000 1.181 92 A CA 1.721 53.665 52.037 -0.155 0.000 0.623 92 A CB -0.665 18.256 19.000 -0.131 0.000 0.818 92 A HN 0.389 nan 8.150 nan 0.000 0.443 93 A N -0.718 122.017 122.820 -0.141 0.000 1.933 93 A HA -0.043 4.277 4.320 0.000 0.000 0.218 93 A C 2.427 179.883 177.584 -0.213 0.000 1.175 93 A CA 2.002 53.953 52.037 -0.142 0.000 0.628 93 A CB -0.763 18.164 19.000 -0.121 0.000 0.814 93 A HN 0.442 nan 8.150 nan 0.000 0.444 94 S N -0.180 115.360 115.700 -0.267 0.000 2.368 94 S HA -0.010 4.460 4.470 0.000 0.000 0.224 94 S C 2.319 176.597 174.600 -0.536 0.000 1.029 94 S CA 1.078 58.980 58.200 -0.496 0.000 0.988 94 S CB -0.433 62.550 63.200 -0.360 0.000 0.838 94 S HN 0.791 nan 8.310 nan 0.000 0.462 95 A N 1.673 124.329 122.820 -0.273 0.000 1.908 95 A HA -0.174 4.147 4.320 0.000 0.000 0.218 95 A C 2.018 179.627 177.584 0.041 0.000 1.181 95 A CA 1.965 53.908 52.037 -0.157 0.000 0.627 95 A CB -0.504 18.317 19.000 -0.299 0.000 0.818 95 A HN 0.492 nan 8.150 nan 0.000 0.445 96 K N -0.623 119.747 120.400 -0.050 0.000 2.057 96 K HA -0.115 4.205 4.320 0.000 0.000 0.206 96 K C 2.300 178.893 176.600 -0.012 0.000 1.050 96 K CA 1.320 57.606 56.287 -0.001 0.000 0.935 96 K CB -0.194 32.286 32.500 -0.034 0.000 0.715 96 K HN 0.384 nan 8.250 nan 0.000 0.439 97 R N -0.692 119.729 120.500 -0.133 0.000 2.105 97 R HA -0.151 4.190 4.340 0.000 0.000 0.239 97 R C 1.493 177.787 176.300 -0.011 0.000 1.135 97 R CA 1.611 57.621 56.100 -0.150 0.000 0.967 97 R CB -0.121 29.984 30.300 -0.324 0.000 0.861 97 R HN 0.283 nan 8.270 nan 0.000 0.442 98 Y N -0.975 119.395 120.300 0.116 0.000 2.546 98 Y HA 0.256 4.806 4.550 0.000 0.000 0.287 98 Y C 1.440 177.403 175.900 0.105 0.000 1.158 98 Y CA 0.436 58.622 58.100 0.144 0.000 1.307 98 Y CB 0.170 38.794 38.460 0.272 0.000 1.036 98 Y HN 0.310 nan 8.280 nan 0.000 0.532 99 G N -0.593 108.352 108.800 0.242 0.000 2.165 99 G HA2 -0.272 3.689 3.960 0.000 0.000 0.226 99 G HA3 -0.272 3.689 3.960 0.000 0.000 0.226 99 G C -0.114 174.828 174.900 0.070 0.000 1.035 99 G CA -0.538 44.632 45.100 0.116 0.000 0.744 99 G HN 0.133 nan 8.290 nan 0.000 0.501 100 F N 0.535 120.515 119.950 0.050 0.000 2.444 100 F HA 0.333 4.861 4.527 0.000 0.000 0.331 100 F C 1.645 177.459 175.800 0.023 0.000 1.167 100 F CA 0.167 58.186 58.000 0.032 0.000 1.262 100 F CB 0.586 39.600 39.000 0.022 0.000 1.196 100 F HN 0.046 nan 8.300 nan 0.000 0.583 101 D N 0.699 121.201 120.400 0.170 0.000 2.333 101 D HA 0.244 4.885 4.640 0.000 0.000 0.208 101 D C 0.248 176.628 176.300 0.133 0.000 0.984 101 D CA 0.746 54.816 54.000 0.116 0.000 0.873 101 D CB 0.423 41.273 40.800 0.082 0.000 0.935 101 D HN 0.409 nan 8.370 nan 0.000 0.521 102 A N 0.046 122.970 122.820 0.174 0.000 2.566 102 A HA 0.521 4.841 4.320 0.000 0.000 0.290 102 A C -1.059 176.580 177.584 0.091 0.000 1.071 102 A CA -0.672 51.442 52.037 0.127 0.000 0.658 102 A CB 1.109 20.192 19.000 0.138 0.000 1.285 102 A HN -0.043 nan 8.150 nan 0.000 0.427 103 V N -1.999 117.944 119.914 0.048 0.000 3.113 103 V HA 1.011 5.132 4.120 0.000 0.000 0.316 103 V C -0.103 176.017 176.094 0.043 0.000 1.125 103 V CA -0.194 62.093 62.300 -0.022 0.000 1.026 103 V CB 1.502 33.294 31.823 -0.051 0.000 1.080 103 V HN 1.860 nan 8.190 nan 0.000 0.444 104 S N 0.288 116.002 115.700 0.022 0.000 2.550 104 S HA 0.902 5.372 4.470 0.000 0.000 0.270 104 S C -0.978 173.750 174.600 0.212 0.000 1.145 104 S CA 0.083 58.405 58.200 0.202 0.000 0.852 104 S CB 1.704 65.094 63.200 0.316 0.000 1.119 104 S HN 2.346 nan 8.310 nan 0.000 0.465 105 A N 2.272 125.370 122.820 0.462 0.000 2.465 105 A HA 0.683 5.003 4.320 0.000 0.000 0.292 105 A C -0.576 177.447 177.584 0.732 0.000 1.041 105 A CA -0.506 51.791 52.037 0.434 0.000 0.718 105 A CB 1.282 20.389 19.000 0.178 0.000 1.266 105 A HN 1.183 nan 8.150 nan 0.000 0.403 106 V N 2.615 123.062 119.914 0.888 0.000 2.924 106 V HA 0.478 4.598 4.120 0.000 0.000 0.305 106 V C 1.023 177.370 176.094 0.422 0.000 1.073 106 V CA 0.686 63.330 62.300 0.572 0.000 1.098 106 V CB 1.340 33.430 31.823 0.445 0.000 1.000 106 V HN 1.348 nan 8.190 nan 0.000 0.484 107 T N 6.138 120.886 114.554 0.322 0.000 2.867 107 T HA 0.221 4.571 4.350 0.000 0.000 0.297 107 T C -2.355 172.519 174.700 0.291 0.000 0.989 107 T CA -0.999 61.264 62.100 0.272 0.000 1.159 107 T CB 0.539 69.479 68.868 0.119 0.000 0.928 107 T HN 0.729 nan 8.240 nan 0.000 0.538 108 P HA 0.116 nan 4.420 nan 0.000 0.264 108 P C -0.419 177.073 177.300 0.320 0.000 1.183 108 P CA -0.154 62.944 63.100 -0.002 0.000 0.763 108 P CB 0.155 31.522 31.700 -0.555 0.000 0.807 109 F N 1.555 121.622 119.950 0.196 0.000 2.697 109 F HA 0.538 5.066 4.527 0.000 0.000 0.386 109 F C 1.583 177.479 175.800 0.160 0.000 1.154 109 F CA -1.311 56.779 58.000 0.151 0.000 1.108 109 F CB -0.405 38.595 39.000 -0.000 0.000 1.429 109 F HN 0.431 nan 8.300 nan 0.000 0.509 110 Y N -1.172 119.215 120.300 0.145 0.000 2.739 110 Y HA -0.378 4.172 4.550 0.000 0.000 0.479 110 Y C -0.444 175.304 175.900 -0.254 0.000 1.139 110 Y CA 1.479 59.506 58.100 -0.122 0.000 2.846 110 Y CB -1.785 36.468 38.460 -0.345 0.000 1.043 110 Y HN 0.535 nan 8.280 nan 0.000 0.581 111 Y N 3.853 124.091 120.300 -0.103 0.000 2.346 111 Y HA 0.403 4.954 4.550 0.000 0.000 0.330 111 Y C -1.928 173.518 175.900 -0.755 0.000 1.178 111 Y CA -2.231 55.580 58.100 -0.481 0.000 1.331 111 Y CB -0.146 37.920 38.460 -0.657 0.000 1.253 111 Y HN -0.013 nan 8.280 nan 0.000 0.529 112 P HA 0.192 nan 4.420 nan 0.000 0.281 112 P C -1.232 175.768 177.300 -0.500 0.000 1.252 112 P CA 0.016 62.933 63.100 -0.304 0.000 0.778 112 P CB 0.380 31.987 31.700 -0.155 0.000 0.895 113 F N 0.283 120.241 119.950 0.013 0.000 2.546 113 F HA 0.401 4.928 4.527 0.000 0.000 0.320 113 F C 1.021 176.805 175.800 -0.028 0.000 1.076 113 F CA -0.636 57.280 58.000 -0.140 0.000 0.928 113 F CB 1.340 40.036 39.000 -0.507 0.000 1.189 113 F HN 0.191 nan 8.300 nan 0.000 0.465 114 S N 1.550 117.359 115.700 0.182 0.000 2.608 114 S HA 0.121 4.591 4.470 0.000 0.000 0.261 114 S C 0.851 175.642 174.600 0.317 0.000 1.314 114 S CA -0.398 57.930 58.200 0.213 0.000 0.992 114 S CB 0.364 63.650 63.200 0.143 0.000 0.935 114 S HN 0.598 nan 8.310 nan 0.000 0.564 115 F N 1.059 121.143 119.950 0.223 0.000 2.171 115 F HA -0.026 4.502 4.527 0.000 0.000 0.300 115 F C 2.408 178.331 175.800 0.204 0.000 1.090 115 F CA 1.911 60.067 58.000 0.260 0.000 1.293 115 F CB -0.609 38.489 39.000 0.162 0.000 1.013 115 F HN 0.946 nan 8.300 nan 0.000 0.486 116 E N 0.138 120.357 120.200 0.032 0.000 2.085 116 E HA -0.251 4.100 4.350 0.000 0.000 0.194 116 E C 2.017 178.555 176.600 -0.103 0.000 0.994 116 E CA 1.725 58.074 56.400 -0.085 0.000 0.801 116 E CB -0.207 29.503 29.700 0.016 0.000 0.743 116 E HN 0.610 nan 8.360 nan 0.000 0.453 117 E N -0.548 119.614 120.200 -0.063 0.000 2.106 117 E HA -0.185 4.165 4.350 0.000 0.000 0.192 117 E C 2.205 178.681 176.600 -0.205 0.000 0.984 117 E CA 0.860 57.178 56.400 -0.137 0.000 0.806 117 E CB -0.118 29.505 29.700 -0.128 0.000 0.750 117 E HN 0.423 nan 8.360 nan 0.000 0.458 118 H N 0.012 119.027 119.070 -0.091 0.000 2.321 118 H HA -0.096 4.460 4.556 0.000 0.000 0.300 118 H C 2.399 177.726 175.328 -0.002 0.000 1.087 118 H CA 1.161 57.175 56.048 -0.057 0.000 1.319 118 H CB -0.439 29.376 29.762 0.087 0.000 1.379 118 H HN 0.272 nan 8.280 nan 0.000 0.501 119 C N 0.979 120.230 119.300 -0.082 0.000 2.413 119 C HA -0.130 4.330 4.460 0.000 0.000 0.276 119 C C 2.456 177.458 174.990 0.020 0.000 1.236 119 C CA 0.949 59.916 59.018 -0.084 0.000 1.735 119 C CB -0.572 26.973 27.740 -0.325 0.000 2.031 119 C HN 0.562 nan 8.230 nan 0.000 0.474 120 D N -0.947 119.432 120.400 -0.035 0.000 2.218 120 D HA -0.121 4.520 4.640 0.000 0.000 0.204 120 D C 1.724 178.010 176.300 -0.023 0.000 0.976 120 D CA 1.326 55.308 54.000 -0.029 0.000 0.853 120 D CB -0.577 40.192 40.800 -0.052 0.000 0.939 120 D HN 0.673 nan 8.370 nan 0.000 0.481 121 H N -0.442 118.534 119.070 -0.155 0.000 2.321 121 H HA -0.158 4.398 4.556 0.000 0.000 0.300 121 H C 1.681 176.885 175.328 -0.207 0.000 1.087 121 H CA 1.671 57.574 56.048 -0.243 0.000 1.319 121 H CB -0.261 29.275 29.762 -0.377 0.000 1.379 121 H HN 0.096 nan 8.280 nan 0.000 0.501 122 Y N 0.600 120.902 120.300 0.004 0.000 2.181 122 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 122 Y C 2.758 178.612 175.900 -0.076 0.000 1.146 122 Y CA 1.496 59.572 58.100 -0.038 0.000 1.164 122 Y CB -0.207 38.274 38.460 0.034 0.000 0.982 122 Y HN 0.154 nan 8.280 nan 0.000 0.515 123 R N -0.367 120.183 120.500 0.083 0.000 2.083 123 R HA -0.193 4.147 4.340 0.000 0.000 0.237 123 R C 2.495 178.776 176.300 -0.031 0.000 1.137 123 R CA 1.295 57.409 56.100 0.022 0.000 0.951 123 R CB -0.734 29.569 30.300 0.005 0.000 0.851 123 R HN 0.336 nan 8.270 nan 0.000 0.434 124 A N 1.237 124.009 122.820 -0.081 0.000 1.902 124 A HA -0.131 4.190 4.320 0.000 0.000 0.217 124 A C 2.165 179.668 177.584 -0.134 0.000 1.181 124 A CA 1.229 53.198 52.037 -0.113 0.000 0.623 124 A CB -0.451 18.461 19.000 -0.146 0.000 0.818 124 A HN 0.188 nan 8.150 nan 0.000 0.443 125 I N -0.514 119.943 120.570 -0.189 0.000 2.252 125 I HA -0.215 3.955 4.170 0.000 0.000 0.245 125 I C 2.250 178.318 176.117 -0.081 0.000 1.102 125 I CA 1.084 62.280 61.300 -0.173 0.000 1.385 125 I CB -0.344 37.515 38.000 -0.234 0.000 1.064 125 I HN 0.279 nan 8.210 nan 0.000 0.414 126 I N 0.633 121.184 120.570 -0.032 0.000 2.208 126 I HA -0.338 3.832 4.170 0.000 0.000 0.245 126 I C 2.428 178.532 176.117 -0.021 0.000 1.097 126 I CA 1.481 62.780 61.300 -0.003 0.000 1.363 126 I CB -0.469 37.546 38.000 0.025 0.000 1.051 126 I HN 0.354 nan 8.210 nan 0.000 0.413 127 D N 0.612 120.992 120.400 -0.033 0.000 2.104 127 D HA -0.168 4.472 4.640 0.000 0.000 0.194 127 D C 2.138 178.412 176.300 -0.043 0.000 0.994 127 D CA 1.575 55.554 54.000 -0.035 0.000 0.830 127 D CB 0.194 40.970 40.800 -0.040 0.000 0.959 127 D HN 0.207 nan 8.370 nan 0.000 0.452 128 S N -0.091 115.572 115.700 -0.061 0.000 2.474 128 S HA -0.012 4.458 4.470 0.000 0.000 0.235 128 S C 1.895 176.456 174.600 -0.064 0.000 0.997 128 S CA 0.692 58.851 58.200 -0.068 0.000 0.949 128 S CB 0.054 63.201 63.200 -0.089 0.000 0.766 128 S HN 0.411 nan 8.310 nan 0.000 0.517 129 A N 1.070 123.858 122.820 -0.053 0.000 2.168 129 A HA 0.072 4.392 4.320 0.000 0.000 0.215 129 A C 0.806 178.375 177.584 -0.026 0.000 1.152 129 A CA 0.629 52.641 52.037 -0.041 0.000 0.716 129 A CB -0.445 18.540 19.000 -0.024 0.000 0.794 129 A HN 0.384 nan 8.150 nan 0.000 0.465 130 D N -2.454 117.931 120.400 -0.025 0.000 2.740 130 D HA -0.103 4.537 4.640 0.000 0.000 0.231 130 D C 1.027 177.324 176.300 -0.005 0.000 1.194 130 D CA 1.946 55.936 54.000 -0.018 0.000 0.673 130 D CB -1.329 39.456 40.800 -0.024 0.000 0.995 130 D HN 1.176 nan 8.370 nan 0.000 0.411 131 G N -1.095 107.706 108.800 0.001 0.000 2.284 131 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 131 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 131 G C 0.136 175.048 174.900 0.020 0.000 1.009 131 G CA -0.103 45.003 45.100 0.010 0.000 0.625 131 G HN 0.473 nan 8.290 nan 0.000 0.501 132 L N 3.406 124.643 121.223 0.023 0.000 2.462 132 L HA 0.437 4.778 4.340 0.000 0.000 0.272 132 L C -1.640 175.255 176.870 0.042 0.000 1.166 132 L CA -1.194 53.670 54.840 0.040 0.000 0.880 132 L CB 0.261 42.347 42.059 0.045 0.000 1.142 132 L HN 0.005 nan 8.230 nan 0.000 0.473 133 P HA 0.102 nan 4.420 nan 0.000 0.267 133 P C -0.612 176.730 177.300 0.071 0.000 1.200 133 P CA -0.332 62.802 63.100 0.056 0.000 0.772 133 P CB 0.520 32.258 31.700 0.064 0.000 0.855 134 M N 3.791 123.433 119.600 0.069 0.000 2.300 134 M HA 0.343 4.823 4.480 0.000 0.000 0.348 134 M C -1.461 174.906 176.300 0.111 0.000 1.151 134 M CA -0.346 55.011 55.300 0.095 0.000 1.046 134 M CB 1.065 33.725 32.600 0.100 0.000 1.647 134 M HN -0.035 nan 8.290 nan 0.000 0.451 135 V N 6.271 126.285 119.914 0.166 0.000 2.293 135 V HA 0.350 4.470 4.120 0.000 0.000 0.275 135 V C -0.295 175.932 176.094 0.222 0.000 1.021 135 V CA -0.898 61.523 62.300 0.202 0.000 0.815 135 V CB 0.847 32.838 31.823 0.281 0.000 1.025 135 V HN 0.763 nan 8.190 nan 0.000 0.448 136 V N 5.089 125.068 119.914 0.108 0.000 2.763 136 V HA 0.062 4.183 4.120 0.000 0.000 0.306 136 V C -0.273 175.989 176.094 0.279 0.000 1.059 136 V CA 0.075 62.414 62.300 0.065 0.000 1.138 136 V CB 0.619 32.325 31.823 -0.194 0.000 0.940 136 V HN 0.724 nan 8.190 nan 0.000 0.489 137 Y N 5.076 125.518 120.300 0.236 0.000 2.376 137 Y HA 0.453 5.003 4.550 0.000 0.000 0.326 137 Y C -0.201 175.801 175.900 0.170 0.000 0.970 137 Y CA -2.116 56.111 58.100 0.212 0.000 1.248 137 Y CB 1.086 39.736 38.460 0.316 0.000 1.117 137 Y HN 0.738 nan 8.280 nan 0.000 0.476 138 N N 6.428 125.309 118.700 0.303 0.000 2.457 138 N HA 0.325 5.065 4.740 0.000 0.000 0.250 138 N C -1.247 174.254 175.510 -0.015 0.000 0.982 138 N CA -0.106 52.997 53.050 0.089 0.000 0.941 138 N CB 0.370 38.908 38.487 0.086 0.000 1.120 138 N HN 0.728 nan 8.380 nan 0.000 0.505 139 I N 5.968 126.437 120.570 -0.169 0.000 2.867 139 I HA 0.347 4.518 4.170 0.000 0.000 0.282 139 I C -1.814 174.231 176.117 -0.120 0.000 1.437 139 I CA -1.872 59.312 61.300 -0.193 0.000 0.918 139 I CB 1.313 39.062 38.000 -0.418 0.000 1.612 139 I HN 0.445 nan 8.210 nan 0.000 0.592 140 P HA -0.226 nan 4.420 nan 0.000 0.217 140 P C 1.413 178.708 177.300 -0.007 0.000 1.148 140 P CA 1.802 64.895 63.100 -0.013 0.000 0.828 140 P CB 0.214 31.924 31.700 0.016 0.000 0.783 141 A N -0.166 122.670 122.820 0.028 0.000 1.940 141 A HA -0.135 4.186 4.320 0.000 0.000 0.219 141 A C 2.402 179.976 177.584 -0.017 0.000 1.176 141 A CA 1.540 53.601 52.037 0.039 0.000 0.631 141 A CB -1.307 17.772 19.000 0.132 0.000 0.814 141 A HN 0.189 nan 8.150 nan 0.000 0.446 142 L N -0.751 120.432 121.223 -0.066 0.000 2.316 142 L HA -0.016 4.324 4.340 0.000 0.000 0.207 142 L C 2.822 179.555 176.870 -0.227 0.000 1.070 142 L CA 1.116 55.871 54.840 -0.141 0.000 0.820 142 L CB -0.326 41.638 42.059 -0.159 0.000 0.992 142 L HN 0.540 nan 8.230 nan 0.000 0.466 143 S N -0.320 115.258 115.700 -0.203 0.000 2.436 143 S HA 0.025 4.495 4.470 0.000 0.000 0.228 143 S C 1.705 176.296 174.600 -0.016 0.000 1.014 143 S CA 0.759 58.871 58.200 -0.147 0.000 0.950 143 S CB 0.117 63.280 63.200 -0.062 0.000 0.784 143 S HN 0.514 nan 8.310 nan 0.000 0.504 144 G N 0.269 109.054 108.800 -0.026 0.000 2.179 144 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 144 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 144 G C 0.035 174.950 174.900 0.026 0.000 0.977 144 G CA 0.139 45.238 45.100 -0.002 0.000 0.641 144 G HN 0.806 nan 8.290 nan 0.000 0.533 145 V N 1.340 121.276 119.914 0.037 0.000 2.385 145 V HA 0.408 4.528 4.120 0.000 0.000 0.269 145 V C 0.425 176.528 176.094 0.014 0.000 1.043 145 V CA -0.255 62.072 62.300 0.046 0.000 0.906 145 V CB 1.310 33.155 31.823 0.036 0.000 0.995 145 V HN 0.308 nan 8.190 nan 0.000 0.467 146 K N 6.452 126.863 120.400 0.019 0.000 2.292 146 K HA 0.595 4.915 4.320 0.000 0.000 0.270 146 K C -0.915 175.681 176.600 -0.005 0.000 1.062 146 K CA -0.337 55.954 56.287 0.006 0.000 0.916 146 K CB 1.320 33.825 32.500 0.007 0.000 1.166 146 K HN 0.521 nan 8.250 nan 0.000 0.458 147 L N 2.168 123.380 121.223 -0.018 0.000 2.343 147 L HA 0.365 4.705 4.340 0.000 0.000 0.275 147 L C 0.977 177.803 176.870 -0.073 0.000 1.056 147 L CA -0.772 54.037 54.840 -0.052 0.000 0.804 147 L CB 1.416 43.456 42.059 -0.031 0.000 1.203 147 L HN 0.666 nan 8.230 nan 0.000 0.440 148 T N -1.461 113.016 114.554 -0.128 0.000 2.824 148 T HA 0.213 4.563 4.350 0.000 0.000 0.277 148 T C 0.827 175.457 174.700 -0.115 0.000 0.975 148 T CA -0.727 61.304 62.100 -0.115 0.000 0.966 148 T CB 1.229 70.017 68.868 -0.133 0.000 1.054 148 T HN 0.460 nan 8.240 nan 0.000 0.533 149 L N 0.514 121.677 121.223 -0.099 0.000 2.046 149 L HA -0.004 4.337 4.340 0.000 0.000 0.208 149 L C 1.968 178.794 176.870 -0.073 0.000 1.077 149 L CA 1.937 56.726 54.840 -0.084 0.000 0.747 149 L CB -1.111 40.884 42.059 -0.106 0.000 0.896 149 L HN 0.692 nan 8.230 nan 0.000 0.432 150 D N -0.707 119.635 120.400 -0.097 0.000 2.144 150 D HA -0.212 4.429 4.640 0.000 0.000 0.199 150 D C 2.167 178.383 176.300 -0.139 0.000 0.984 150 D CA 1.360 55.306 54.000 -0.090 0.000 0.834 150 D CB -0.068 40.674 40.800 -0.097 0.000 0.955 150 D HN 0.566 nan 8.370 nan 0.000 0.465 151 Q N -0.056 119.566 119.800 -0.297 0.000 2.119 151 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 151 Q C 2.466 178.406 176.000 -0.100 0.000 0.972 151 Q CA 0.562 56.022 55.803 -0.573 0.000 0.847 151 Q CB 0.126 28.271 28.738 -0.989 0.000 0.903 151 Q HN 0.344 nan 8.270 nan 0.000 0.433 152 I N 1.155 121.693 120.570 -0.054 0.000 2.252 152 I HA -0.263 3.908 4.170 0.000 0.000 0.245 152 I C 1.748 177.886 176.117 0.035 0.000 1.102 152 I CA 0.676 61.984 61.300 0.015 0.000 1.385 152 I CB -0.304 37.695 38.000 -0.002 0.000 1.064 152 I HN 0.225 nan 8.210 nan 0.000 0.414 153 N N 0.489 119.232 118.700 0.072 0.000 2.120 153 N HA -0.145 4.596 4.740 0.000 0.000 0.188 153 N C 1.857 177.440 175.510 0.122 0.000 1.024 153 N CA 1.780 54.932 53.050 0.170 0.000 0.852 153 N CB -0.615 37.982 38.487 0.184 0.000 1.003 153 N HN 0.296 nan 8.380 nan 0.000 0.424 154 T N 1.996 116.637 114.554 0.145 0.000 2.746 154 T HA 0.016 4.366 4.350 0.000 0.000 0.267 154 T C 2.153 176.946 174.700 0.155 0.000 1.039 154 T CA 0.592 62.812 62.100 0.200 0.000 1.142 154 T CB -0.209 68.888 68.868 0.380 0.000 0.866 154 T HN 0.128 nan 8.240 nan 0.000 0.444 155 L N 1.382 122.709 121.223 0.174 0.000 2.017 155 L HA -0.080 4.260 4.340 0.000 0.000 0.208 155 L C 2.710 179.522 176.870 -0.097 0.000 1.073 155 L CA 1.194 56.043 54.840 0.015 0.000 0.745 155 L CB -0.792 41.257 42.059 -0.018 0.000 0.894 155 L HN 0.260 nan 8.230 nan 0.000 0.432 156 V N -3.678 116.162 119.914 -0.124 0.000 3.305 156 V HA -0.078 4.042 4.120 0.000 0.000 0.269 156 V C 1.870 177.859 176.094 -0.176 0.000 1.157 156 V CA 1.550 63.728 62.300 -0.203 0.000 1.157 156 V CB -1.122 30.490 31.823 -0.352 0.000 0.772 156 V HN 0.594 nan 8.190 nan 0.000 0.498 157 T N -2.302 112.200 114.554 -0.086 0.000 3.054 157 T HA 0.413 4.763 4.350 0.000 0.000 0.255 157 T C 0.467 175.168 174.700 0.001 0.000 1.035 157 T CA -0.302 61.787 62.100 -0.019 0.000 0.941 157 T CB -0.371 68.533 68.868 0.059 0.000 1.026 157 T HN 0.400 nan 8.240 nan 0.000 0.533 158 L N 2.212 123.427 121.223 -0.013 0.000 2.456 158 L HA 0.300 4.640 4.340 0.000 0.000 0.272 158 L C -2.177 174.694 176.870 0.000 0.000 1.189 158 L CA -2.100 52.740 54.840 -0.000 0.000 0.846 158 L CB 0.052 42.107 42.059 -0.007 0.000 1.111 158 L HN -0.032 nan 8.230 nan 0.000 0.475 159 P HA 0.033 nan 4.420 nan 0.000 0.264 159 P C 0.676 177.982 177.300 0.010 0.000 1.193 159 P CA 0.805 63.910 63.100 0.010 0.000 0.763 159 P CB 0.733 32.440 31.700 0.011 0.000 0.810 160 G N 1.341 110.147 108.800 0.010 0.000 2.213 160 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 160 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 160 G C 0.046 174.956 174.900 0.016 0.000 0.991 160 G CA -0.231 44.878 45.100 0.015 0.000 0.629 160 G HN 0.529 nan 8.290 nan 0.000 0.517 161 V N 1.297 121.211 119.914 0.001 0.000 2.461 161 V HA 0.612 4.733 4.120 0.000 0.000 0.275 161 V C 1.385 177.473 176.094 -0.010 0.000 1.047 161 V CA 0.916 63.209 62.300 -0.010 0.000 0.955 161 V CB 1.389 33.178 31.823 -0.056 0.000 0.988 161 V HN 0.689 nan 8.190 nan 0.000 0.471 162 G N 2.976 111.782 108.800 0.011 0.000 3.228 162 G HA2 0.655 4.616 3.960 0.000 0.000 0.245 162 G HA3 0.655 4.616 3.960 0.000 0.000 0.245 162 G C 0.138 175.037 174.900 -0.001 0.000 1.051 162 G CA 0.708 45.813 45.100 0.008 0.000 0.809 162 G HN 1.044 nan 8.290 nan 0.000 0.531 163 A N -0.614 122.211 122.820 0.010 0.000 2.566 163 A HA 0.720 5.040 4.320 0.000 0.000 0.290 163 A C -2.423 175.181 177.584 0.033 0.000 1.071 163 A CA -0.597 51.440 52.037 -0.000 0.000 0.658 163 A CB 1.340 20.387 19.000 0.078 0.000 1.285 163 A HN 0.811 nan 8.150 nan 0.000 0.427 164 L N 0.252 121.495 121.223 0.032 0.000 2.438 164 L HA 0.648 4.988 4.340 0.000 0.000 0.270 164 L C -0.541 176.431 176.870 0.170 0.000 0.972 164 L CA -0.236 54.648 54.840 0.075 0.000 0.831 164 L CB 1.778 43.838 42.059 0.001 0.000 1.273 164 L HN 0.704 nan 8.230 nan 0.000 0.405 165 K N 3.637 124.154 120.400 0.196 0.000 2.264 165 K HA 0.330 4.650 4.320 0.000 0.000 0.277 165 K C -0.703 175.981 176.600 0.141 0.000 1.067 165 K CA -0.461 55.904 56.287 0.130 0.000 0.900 165 K CB 0.925 33.285 32.500 -0.234 0.000 1.124 165 K HN 0.717 nan 8.250 nan 0.000 0.469 166 Q N 3.199 123.061 119.800 0.103 0.000 2.571 166 Q HA 0.133 4.473 4.340 0.000 0.000 0.222 166 Q C -1.167 174.850 176.000 0.028 0.000 1.167 166 Q CA -0.066 55.784 55.803 0.079 0.000 0.966 166 Q CB 0.799 29.576 28.738 0.066 0.000 1.274 166 Q HN 0.445 nan 8.270 nan 0.000 0.552 167 T N 2.316 116.868 114.554 -0.003 0.000 3.579 167 T HA 0.361 4.711 4.350 0.000 0.000 0.328 167 T C -0.799 173.805 174.700 -0.162 0.000 1.481 167 T CA -0.149 61.799 62.100 -0.253 0.000 1.144 167 T CB -0.142 68.554 68.868 -0.286 0.000 1.205 167 T HN 0.405 nan 8.240 nan 0.000 0.812 168 S N 0.611 116.352 115.700 0.069 0.000 2.540 168 S HA 0.607 5.077 4.470 0.000 0.000 0.275 168 S C 0.998 175.817 174.600 0.364 0.000 1.123 168 S CA -0.580 57.778 58.200 0.263 0.000 0.907 168 S CB 1.499 64.781 63.200 0.136 0.000 1.081 168 S HN 0.482 nan 8.310 nan 0.000 0.476 169 G N 1.512 110.505 108.800 0.323 0.000 3.141 169 G HA2 0.124 4.084 3.960 0.000 0.000 0.218 169 G HA3 0.124 4.084 3.960 0.000 0.000 0.218 169 G C 0.043 175.014 174.900 0.117 0.000 1.170 169 G CA -0.143 45.065 45.100 0.180 0.000 0.769 169 G HN 0.676 nan 8.290 nan 0.000 0.546 170 D N 1.104 121.577 120.400 0.121 0.000 2.402 170 D HA 0.140 4.780 4.640 0.000 0.000 0.235 170 D C 1.400 177.766 176.300 0.110 0.000 1.226 170 D CA -0.317 53.746 54.000 0.104 0.000 0.918 170 D CB 0.490 41.343 40.800 0.088 0.000 1.043 170 D HN 0.075 nan 8.370 nan 0.000 0.506 171 L N 3.624 124.916 121.223 0.115 0.000 2.599 171 L HA -0.074 4.267 4.340 0.000 0.000 0.230 171 L C 1.527 178.495 176.870 0.162 0.000 1.141 171 L CA 0.078 54.984 54.840 0.110 0.000 0.877 171 L CB -0.295 41.813 42.059 0.083 0.000 1.009 171 L HN 0.445 nan 8.230 nan 0.000 0.447 172 Y N 1.169 121.480 120.300 0.019 0.000 2.206 172 Y HA -0.201 4.350 4.550 0.000 0.000 0.292 172 Y C 2.547 178.456 175.900 0.016 0.000 1.123 172 Y CA 1.423 59.530 58.100 0.013 0.000 1.142 172 Y CB -0.377 38.089 38.460 0.010 0.000 1.006 172 Y HN 0.164 nan 8.280 nan 0.000 0.518 173 Q N -0.508 119.280 119.800 -0.019 0.000 2.124 173 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 173 Q C 2.303 178.282 176.000 -0.035 0.000 0.977 173 Q CA 1.987 57.716 55.803 -0.124 0.000 0.850 173 Q CB -0.182 28.517 28.738 -0.065 0.000 0.901 173 Q HN 0.518 nan 8.270 nan 0.000 0.429 174 M N 0.755 120.371 119.600 0.028 0.000 2.080 174 M HA -0.208 4.272 4.480 0.000 0.000 0.260 174 M C 1.880 178.198 176.300 0.030 0.000 1.068 174 M CA 1.762 57.084 55.300 0.035 0.000 1.109 174 M CB -0.270 32.360 32.600 0.050 0.000 1.342 174 M HN 0.165 nan 8.290 nan 0.000 0.405 175 E N -0.220 120.012 120.200 0.052 0.000 2.106 175 E HA -0.225 4.125 4.350 0.000 0.000 0.192 175 E C 1.910 178.527 176.600 0.028 0.000 0.984 175 E CA 1.590 58.023 56.400 0.056 0.000 0.806 175 E CB -0.228 29.537 29.700 0.108 0.000 0.750 175 E HN 0.741 nan 8.360 nan 0.000 0.458 176 Q N 0.012 119.802 119.800 -0.016 0.000 2.124 176 Q HA -0.093 4.248 4.340 0.000 0.000 0.202 176 Q C 2.444 178.421 176.000 -0.039 0.000 0.977 176 Q CA 1.342 57.104 55.803 -0.069 0.000 0.850 176 Q CB -0.045 28.569 28.738 -0.208 0.000 0.901 176 Q HN 0.359 nan 8.270 nan 0.000 0.429 177 I N 0.319 120.889 120.570 -0.000 0.000 2.252 177 I HA -0.259 3.912 4.170 0.000 0.000 0.245 177 I C 2.518 178.696 176.117 0.101 0.000 1.102 177 I CA 0.914 62.266 61.300 0.087 0.000 1.385 177 I CB -0.147 37.900 38.000 0.078 0.000 1.064 177 I HN 0.097 nan 8.210 nan 0.000 0.414 178 R N 1.606 122.133 120.500 0.045 0.000 2.081 178 R HA -0.184 4.156 4.340 0.000 0.000 0.235 178 R C 2.278 178.579 176.300 0.002 0.000 1.131 178 R CA 1.644 57.763 56.100 0.032 0.000 0.960 178 R CB -0.578 29.730 30.300 0.013 0.000 0.856 178 R HN 0.192 nan 8.270 nan 0.000 0.436 179 R N -0.091 120.399 120.500 -0.017 0.000 2.096 179 R HA -0.136 4.205 4.340 0.000 0.000 0.235 179 R C 1.871 178.111 176.300 -0.100 0.000 1.127 179 R CA 1.934 58.010 56.100 -0.040 0.000 0.968 179 R CB -0.251 30.033 30.300 -0.027 0.000 0.861 179 R HN 0.297 nan 8.270 nan 0.000 0.440 180 E N -0.505 119.587 120.200 -0.180 0.000 2.299 180 E HA -0.082 4.269 4.350 0.000 0.000 0.193 180 E C -0.377 175.837 176.600 -0.643 0.000 0.998 180 E CA 0.876 57.028 56.400 -0.414 0.000 0.851 180 E CB 0.370 29.754 29.700 -0.526 0.000 0.795 180 E HN 0.440 nan 8.360 nan 0.000 0.492 181 H N -0.112 118.947 119.070 -0.017 0.000 2.448 181 H HA 0.169 4.725 4.556 0.000 0.000 0.237 181 H C -2.000 173.316 175.328 -0.021 0.000 1.391 181 H CA -1.595 54.443 56.048 -0.018 0.000 1.477 181 H CB 1.193 30.943 29.762 -0.021 0.000 1.520 181 H HN 0.164 nan 8.280 nan 0.000 0.502 182 P HA -0.157 nan 4.420 nan 0.000 0.217 182 P C 0.539 177.852 177.300 0.023 0.000 1.148 182 P CA 1.205 64.318 63.100 0.020 0.000 0.828 182 P CB 0.624 32.325 31.700 0.003 0.000 0.783 183 D N -0.942 119.479 120.400 0.035 0.000 2.360 183 D HA 0.067 4.707 4.640 0.000 0.000 0.210 183 D C 0.925 177.227 176.300 0.004 0.000 1.047 183 D CA -0.204 53.806 54.000 0.017 0.000 0.854 183 D CB -0.307 40.505 40.800 0.020 0.000 0.936 183 D HN 0.144 nan 8.370 nan 0.000 0.514 184 L N 1.717 122.952 121.223 0.019 0.000 2.490 184 L HA 0.014 4.354 4.340 0.000 0.000 0.274 184 L C -0.242 176.580 176.870 -0.079 0.000 1.201 184 L CA 0.001 54.824 54.840 -0.029 0.000 0.869 184 L CB 0.833 42.875 42.059 -0.030 0.000 1.123 184 L HN -0.284 nan 8.230 nan 0.000 0.484 185 V N 6.799 126.635 119.914 -0.130 0.000 2.470 185 V HA 0.152 4.272 4.120 0.000 0.000 0.276 185 V C 0.002 175.895 176.094 -0.335 0.000 1.040 185 V CA -0.232 61.916 62.300 -0.253 0.000 1.008 185 V CB 0.863 32.512 31.823 -0.291 0.000 0.990 185 V HN 0.593 nan 8.190 nan 0.000 0.477 186 L N 7.725 128.747 121.223 -0.334 0.000 2.377 186 L HA 0.520 4.860 4.340 0.000 0.000 0.270 186 L C -0.967 175.777 176.870 -0.210 0.000 0.991 186 L CA -0.290 54.414 54.840 -0.227 0.000 0.851 186 L CB 1.006 43.008 42.059 -0.095 0.000 1.218 186 L HN 0.509 nan 8.230 nan 0.000 0.420 187 Y N 2.952 123.250 120.300 -0.003 0.000 2.365 187 Y HA 0.308 4.858 4.550 0.001 0.000 0.340 187 Y C 0.805 176.706 175.900 0.002 0.000 1.016 187 Y CA -0.318 57.782 58.100 0.000 0.000 1.196 187 Y CB 0.542 38.964 38.460 -0.062 0.000 1.167 187 Y HN 0.649 nan 8.280 nan 0.000 0.509 188 N N 1.481 120.306 118.700 0.210 0.000 2.497 188 N HA 0.170 4.910 4.740 0.000 0.000 0.268 188 N C 0.997 176.592 175.510 0.142 0.000 1.171 188 N CA 0.454 53.602 53.050 0.164 0.000 0.948 188 N CB 0.856 39.449 38.487 0.177 0.000 1.069 188 N HN 0.877 nan 8.380 nan 0.000 0.460 189 G N 2.059 110.882 108.800 0.038 0.000 2.719 189 G HA2 -0.030 3.930 3.960 0.000 0.000 0.211 189 G HA3 -0.030 3.930 3.960 0.000 0.000 0.211 189 G C -0.438 174.366 174.900 -0.160 0.000 1.140 189 G CA 0.159 45.184 45.100 -0.124 0.000 0.790 189 G HN 0.536 nan 8.290 nan 0.000 0.529 190 Y N 2.100 122.457 120.300 0.097 0.000 2.434 190 Y HA 0.291 4.841 4.550 0.000 0.000 0.341 190 Y C 0.743 176.736 175.900 0.155 0.000 0.965 190 Y CA -1.694 56.463 58.100 0.095 0.000 1.205 190 Y CB 1.306 39.818 38.460 0.088 0.000 1.121 190 Y HN 0.007 nan 8.280 nan 0.000 0.507 191 D N 0.932 121.501 120.400 0.282 0.000 2.149 191 D HA -0.241 4.399 4.640 0.000 0.000 0.194 191 D C 1.783 178.314 176.300 0.386 0.000 1.001 191 D CA 1.689 55.866 54.000 0.296 0.000 0.849 191 D CB 0.048 40.971 40.800 0.205 0.000 0.939 191 D HN 0.696 nan 8.370 nan 0.000 0.449 192 E N 1.137 121.509 120.200 0.287 0.000 2.463 192 E HA -0.150 4.201 4.350 0.000 0.000 0.201 192 E C 1.653 178.372 176.600 0.198 0.000 1.045 192 E CA 0.568 57.094 56.400 0.209 0.000 0.872 192 E CB -0.474 29.296 29.700 0.116 0.000 0.797 192 E HN 0.583 nan 8.360 nan 0.000 0.538 193 I N -4.451 116.271 120.570 0.253 0.000 3.994 193 I HA 0.294 4.465 4.170 0.000 0.000 0.323 193 I C 1.218 177.482 176.117 0.244 0.000 1.501 193 I CA -0.767 60.654 61.300 0.202 0.000 1.112 193 I CB -0.239 37.851 38.000 0.151 0.000 1.254 193 I HN -0.254 nan 8.210 nan 0.000 0.495 194 F N 3.136 123.198 119.950 0.187 0.000 2.045 194 F HA -0.312 4.216 4.527 0.001 0.000 0.297 194 F C 2.503 178.384 175.800 0.134 0.000 1.114 194 F CA 2.636 60.752 58.000 0.193 0.000 1.207 194 F CB -0.233 38.953 39.000 0.311 0.000 0.964 194 F HN 0.248 nan 8.300 nan 0.000 0.486 195 A N -0.701 122.211 122.820 0.153 0.000 1.865 195 A HA -0.214 4.106 4.320 0.000 0.000 0.217 195 A C 2.362 179.918 177.584 -0.046 0.000 1.191 195 A CA 2.323 54.366 52.037 0.010 0.000 0.623 195 A CB -1.392 17.660 19.000 0.087 0.000 0.826 195 A HN 0.460 nan 8.150 nan 0.000 0.444 196 S N -0.514 115.193 115.700 0.011 0.000 2.399 196 S HA -0.032 4.438 4.470 0.000 0.000 0.231 196 S C 2.007 176.598 174.600 -0.016 0.000 1.022 196 S CA 0.987 59.191 58.200 0.006 0.000 0.983 196 S CB -0.554 62.667 63.200 0.035 0.000 0.803 196 S HN 0.790 nan 8.310 nan 0.000 0.480 197 G N 1.853 110.635 108.800 -0.030 0.000 2.404 197 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 197 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 197 G C 1.306 176.138 174.900 -0.113 0.000 1.174 197 G CA 0.521 45.595 45.100 -0.043 0.000 0.780 197 G HN 0.442 nan 8.290 nan 0.000 0.537 198 L N -0.317 120.764 121.223 -0.237 0.000 2.046 198 L HA -0.021 4.319 4.340 0.000 0.000 0.208 198 L C 2.694 179.497 176.870 -0.112 0.000 1.077 198 L CA 0.444 55.149 54.840 -0.226 0.000 0.747 198 L CB -0.487 41.371 42.059 -0.335 0.000 0.896 198 L HN 0.200 nan 8.230 nan 0.000 0.432 199 L N 0.423 121.596 121.223 -0.084 0.000 2.083 199 L HA -0.135 4.205 4.340 0.000 0.000 0.209 199 L C 2.538 179.395 176.870 -0.022 0.000 1.083 199 L CA 1.930 56.746 54.840 -0.041 0.000 0.752 199 L CB -0.614 41.430 42.059 -0.025 0.000 0.899 199 L HN 0.150 nan 8.230 nan 0.000 0.433 200 A N -1.823 120.987 122.820 -0.016 0.000 2.067 200 A HA 0.357 4.678 4.320 0.000 0.000 0.217 200 A C 1.869 179.456 177.584 0.004 0.000 1.156 200 A CA 1.133 53.175 52.037 0.008 0.000 0.683 200 A CB -0.441 18.576 19.000 0.028 0.000 0.808 200 A HN 0.655 nan 8.150 nan 0.000 0.455 201 G N -2.726 106.064 108.800 -0.018 0.000 3.468 201 G HA2 0.319 4.279 3.960 0.000 0.000 0.219 201 G HA3 0.319 4.279 3.960 0.000 0.000 0.219 201 G C 0.439 175.318 174.900 -0.034 0.000 0.968 201 G CA 0.075 45.165 45.100 -0.017 0.000 0.851 201 G HN 1.186 nan 8.290 nan 0.000 0.524 202 A N 1.175 123.966 122.820 -0.049 0.000 2.483 202 A HA 0.489 4.809 4.320 0.000 0.000 0.238 202 A C 0.832 178.367 177.584 -0.082 0.000 1.070 202 A CA 1.171 53.170 52.037 -0.063 0.000 0.770 202 A CB 0.212 19.174 19.000 -0.064 0.000 1.008 202 A HN 0.702 nan 8.150 nan 0.000 0.497 203 D N -0.192 120.161 120.400 -0.079 0.000 2.538 203 D HA 0.459 5.099 4.640 0.000 0.000 0.231 203 D C 0.310 176.602 176.300 -0.014 0.000 1.229 203 D CA 0.507 54.471 54.000 -0.060 0.000 0.828 203 D CB -0.013 40.749 40.800 -0.064 0.000 1.035 203 D HN 0.952 nan 8.370 nan 0.000 0.495 204 G N -1.764 107.057 108.800 0.035 0.000 2.323 204 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 204 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 204 G C -1.062 174.088 174.900 0.417 0.000 1.278 204 G CA -0.342 44.899 45.100 0.235 0.000 0.860 204 G HN 0.628 nan 8.290 nan 0.000 0.504 205 G N -1.312 107.856 108.800 0.614 0.000 2.646 205 G HA2 0.652 4.612 3.960 0.000 0.000 0.291 205 G HA3 0.652 4.612 3.960 0.000 0.000 0.291 205 G C -1.820 173.262 174.900 0.303 0.000 1.445 205 G CA -0.580 44.868 45.100 0.580 0.000 0.814 205 G HN 0.854 nan 8.290 nan 0.000 0.495 206 I N 0.490 120.996 120.570 -0.106 0.000 2.499 206 I HA 0.700 4.870 4.170 0.000 0.000 0.288 206 I C 0.239 175.832 176.117 -0.872 0.000 1.048 206 I CA -0.587 60.362 61.300 -0.584 0.000 1.062 206 I CB 2.415 39.920 38.000 -0.824 0.000 1.238 206 I HN 0.857 nan 8.210 nan 0.000 0.426 207 G N 2.497 110.370 108.800 -1.546 0.000 2.698 207 G HA2 0.365 4.325 3.960 0.000 0.000 0.293 207 G HA3 0.365 4.325 3.960 0.000 0.000 0.293 207 G C -0.056 174.325 174.900 -0.865 0.000 1.437 207 G CA -0.316 44.049 45.100 -1.224 0.000 0.852 207 G HN 0.479 nan 8.290 nan 0.000 0.499 208 S N -0.169 115.308 115.700 -0.372 0.000 2.368 208 S HA -0.136 4.334 4.470 0.000 0.000 0.224 208 S C 2.707 177.267 174.600 -0.066 0.000 1.029 208 S CA 2.081 60.192 58.200 -0.148 0.000 0.988 208 S CB -0.315 62.919 63.200 0.056 0.000 0.838 208 S HN 1.093 nan 8.310 nan 0.000 0.462 209 T N -0.699 113.851 114.554 -0.007 0.000 3.051 209 T HA -0.043 4.307 4.350 0.000 0.000 0.269 209 T C 1.302 176.127 174.700 0.208 0.000 1.127 209 T CA 0.608 62.779 62.100 0.118 0.000 1.107 209 T CB -0.581 68.400 68.868 0.188 0.000 0.898 209 T HN 0.312 nan 8.240 nan 0.000 0.517 210 Y N 2.357 122.562 120.300 -0.159 0.000 2.403 210 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 210 Y C 2.390 178.267 175.900 -0.038 0.000 1.143 210 Y CA -0.511 57.501 58.100 -0.146 0.000 1.257 210 Y CB -1.051 37.264 38.460 -0.241 0.000 0.984 210 Y HN 0.356 nan 8.280 nan 0.000 0.550 211 N N 0.608 119.399 118.700 0.151 0.000 2.289 211 N HA -0.124 4.616 4.740 0.000 0.000 0.184 211 N C 1.657 177.329 175.510 0.269 0.000 1.016 211 N CA 1.837 54.991 53.050 0.172 0.000 0.872 211 N CB -0.091 38.453 38.487 0.094 0.000 0.973 211 N HN 0.568 nan 8.380 nan 0.000 0.433 212 I N -2.818 117.854 120.570 0.171 0.000 4.181 212 I HA 0.255 4.425 4.170 0.000 0.000 0.331 212 I C 0.925 176.988 176.117 -0.090 0.000 1.312 212 I CA 0.130 61.546 61.300 0.193 0.000 1.146 212 I CB 0.252 38.326 38.000 0.123 0.000 1.074 212 I HN -0.108 nan 8.210 nan 0.000 0.402 213 M N -0.557 118.828 119.600 -0.360 0.000 4.307 213 M HA 0.528 5.008 4.480 0.000 0.000 0.538 213 M C 0.901 176.688 176.300 -0.854 0.000 1.979 213 M CA -0.108 54.491 55.300 -1.168 0.000 0.596 213 M CB 0.049 32.154 32.600 -0.825 0.000 1.471 213 M HN -0.065 nan 8.290 nan 0.000 0.585 214 G N 1.607 110.194 108.800 -0.356 0.000 2.475 214 G HA2 -0.231 3.730 3.960 0.000 0.000 0.220 214 G HA3 -0.231 3.730 3.960 0.000 0.000 0.220 214 G C 0.931 175.729 174.900 -0.169 0.000 1.125 214 G CA 1.471 46.477 45.100 -0.157 0.000 0.755 214 G HN 0.945 nan 8.290 nan 0.000 0.565 215 W N 0.810 122.075 121.300 -0.057 0.000 2.392 215 W HA 0.085 4.745 4.660 0.000 0.000 0.279 215 W C 2.284 178.734 176.519 -0.115 0.000 1.225 215 W CA 0.605 57.903 57.345 -0.079 0.000 1.233 215 W CB -0.330 29.087 29.460 -0.071 0.000 1.122 215 W HN 0.042 nan 8.180 nan 0.000 0.561 216 R N -0.470 119.688 120.500 -0.570 0.000 2.075 216 R HA -0.134 4.207 4.340 0.000 0.000 0.232 216 R C 2.140 178.153 176.300 -0.478 0.000 1.126 216 R CA 1.883 57.694 56.100 -0.482 0.000 0.963 216 R CB -0.976 28.881 30.300 -0.738 0.000 0.858 216 R HN 0.263 nan 8.270 nan 0.000 0.435 217 Y N 1.080 121.095 120.300 -0.476 0.000 2.242 217 Y HA -0.170 4.381 4.550 0.000 0.000 0.291 217 Y C 2.613 178.344 175.900 -0.283 0.000 1.137 217 Y CA 1.009 58.724 58.100 -0.641 0.000 1.181 217 Y CB -0.170 37.496 38.460 -1.324 0.000 0.989 217 Y HN 0.013 nan 8.280 nan 0.000 0.527 218 Q N -0.480 119.280 119.800 -0.067 0.000 2.170 218 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 218 Q C 2.585 178.625 176.000 0.068 0.000 0.976 218 Q CA 1.335 57.162 55.803 0.040 0.000 0.858 218 Q CB -0.789 27.981 28.738 0.054 0.000 0.907 218 Q HN 0.615 nan 8.270 nan 0.000 0.433 219 G N 0.904 109.726 108.800 0.037 0.000 2.408 219 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 219 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 219 G C 1.550 176.485 174.900 0.059 0.000 1.150 219 G CA 0.345 45.473 45.100 0.048 0.000 0.776 219 G HN 0.265 nan 8.290 nan 0.000 0.542 220 I N 0.320 120.936 120.570 0.077 0.000 2.252 220 I HA -0.138 4.032 4.170 0.000 0.000 0.245 220 I C 2.746 178.968 176.117 0.175 0.000 1.102 220 I CA 0.369 61.758 61.300 0.149 0.000 1.385 220 I CB -0.211 37.963 38.000 0.290 0.000 1.064 220 I HN 0.016 nan 8.210 nan 0.000 0.414 221 V N 1.145 121.201 119.914 0.236 0.000 2.287 221 V HA -0.340 3.780 4.120 0.000 0.000 0.248 221 V C 2.555 178.705 176.094 0.094 0.000 1.053 221 V CA 2.126 64.530 62.300 0.172 0.000 1.027 221 V CB -0.687 31.257 31.823 0.201 0.000 0.646 221 V HN 0.426 nan 8.190 nan 0.000 0.447 222 K N 0.088 120.538 120.400 0.084 0.000 2.026 222 K HA -0.188 4.132 4.320 0.000 0.000 0.208 222 K C 2.232 178.859 176.600 0.045 0.000 1.048 222 K CA 1.596 57.917 56.287 0.056 0.000 0.929 222 K CB -0.396 32.135 32.500 0.052 0.000 0.713 222 K HN 0.402 nan 8.250 nan 0.000 0.439 223 A N 1.586 124.435 122.820 0.047 0.000 1.873 223 A HA -0.187 4.134 4.320 0.000 0.000 0.218 223 A C 2.176 179.778 177.584 0.029 0.000 1.193 223 A CA 1.728 53.786 52.037 0.036 0.000 0.629 223 A CB -0.860 18.162 19.000 0.037 0.000 0.826 223 A HN 0.360 nan 8.150 nan 0.000 0.447 224 L N -0.962 120.280 121.223 0.032 0.000 2.083 224 L HA -0.201 4.139 4.340 0.000 0.000 0.209 224 L C 2.645 179.524 176.870 0.014 0.000 1.083 224 L CA 1.913 56.764 54.840 0.017 0.000 0.752 224 L CB -0.423 41.639 42.059 0.006 0.000 0.899 224 L HN 0.474 nan 8.230 nan 0.000 0.433 225 K N 0.510 120.922 120.400 0.020 0.000 2.148 225 K HA -0.162 4.158 4.320 0.000 0.000 0.204 225 K C 1.527 178.136 176.600 0.015 0.000 1.050 225 K CA 1.253 57.550 56.287 0.017 0.000 0.942 225 K CB 0.146 32.660 32.500 0.024 0.000 0.724 225 K HN 0.349 nan 8.250 nan 0.000 0.446 226 E N -1.015 119.195 120.200 0.017 0.000 2.465 226 E HA 0.072 4.422 4.350 0.000 0.000 0.191 226 E C 0.479 177.085 176.600 0.011 0.000 1.053 226 E CA 0.314 56.723 56.400 0.014 0.000 0.869 226 E CB 0.598 30.308 29.700 0.016 0.000 0.977 226 E HN 0.536 nan 8.360 nan 0.000 0.483 227 G N 2.704 111.511 108.800 0.011 0.000 2.153 227 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 227 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 227 G C -0.021 174.885 174.900 0.009 0.000 0.994 227 G CA 0.425 45.530 45.100 0.008 0.000 0.698 227 G HN 0.304 nan 8.290 nan 0.000 0.521 228 D N 0.356 120.763 120.400 0.012 0.000 2.563 228 D HA 0.411 5.052 4.640 0.000 0.000 0.222 228 D C 1.830 178.139 176.300 0.014 0.000 1.145 228 D CA -0.642 53.366 54.000 0.013 0.000 1.001 228 D CB -0.467 40.341 40.800 0.015 0.000 1.049 228 D HN 0.325 nan 8.370 nan 0.000 0.515 229 I N 1.254 121.831 120.570 0.011 0.000 2.226 229 I HA -0.277 3.893 4.170 0.000 0.000 0.245 229 I C 2.229 178.354 176.117 0.013 0.000 1.100 229 I CA 0.688 61.995 61.300 0.012 0.000 1.374 229 I CB -0.003 38.002 38.000 0.009 0.000 1.057 229 I HN 0.326 nan 8.210 nan 0.000 0.413 230 Q N 0.281 120.088 119.800 0.011 0.000 2.096 230 Q HA -0.184 4.157 4.340 0.000 0.000 0.204 230 Q C 2.291 178.297 176.000 0.011 0.000 0.982 230 Q CA 2.059 57.868 55.803 0.010 0.000 0.850 230 Q CB -0.811 27.932 28.738 0.009 0.000 0.901 230 Q HN 0.481 nan 8.270 nan 0.000 0.422 231 T N 1.326 115.888 114.554 0.013 0.000 2.821 231 T HA -0.056 4.294 4.350 0.000 0.000 0.267 231 T C 1.883 176.592 174.700 0.015 0.000 1.046 231 T CA 1.255 63.363 62.100 0.014 0.000 1.139 231 T CB -0.222 68.656 68.868 0.016 0.000 0.871 231 T HN 0.418 nan 8.240 nan 0.000 0.454 232 A N 1.535 124.368 122.820 0.021 0.000 1.883 232 A HA -0.197 4.123 4.320 0.000 0.000 0.217 232 A C 2.279 179.879 177.584 0.027 0.000 1.186 232 A CA 1.615 53.671 52.037 0.031 0.000 0.624 232 A CB -0.651 18.369 19.000 0.034 0.000 0.822 232 A HN 0.549 nan 8.150 nan 0.000 0.444 233 Q N -0.822 118.990 119.800 0.020 0.000 2.079 233 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 233 Q C 2.224 178.229 176.000 0.009 0.000 0.974 233 Q CA 1.333 57.147 55.803 0.018 0.000 0.840 233 Q CB -0.198 28.549 28.738 0.015 0.000 0.898 233 Q HN 0.526 nan 8.270 nan 0.000 0.430 234 K N 1.444 121.847 120.400 0.005 0.000 2.032 234 K HA -0.153 4.168 4.320 0.000 0.000 0.209 234 K C 1.935 178.526 176.600 -0.016 0.000 1.048 234 K CA 1.286 57.573 56.287 -0.001 0.000 0.927 234 K CB -0.327 32.175 32.500 0.003 0.000 0.712 234 K HN 0.231 nan 8.250 nan 0.000 0.441 235 L N 0.745 121.952 121.223 -0.026 0.000 2.056 235 L HA -0.184 4.156 4.340 0.000 0.000 0.207 235 L C 2.825 179.632 176.870 -0.105 0.000 1.078 235 L CA 1.296 56.092 54.840 -0.073 0.000 0.749 235 L CB -0.429 41.581 42.059 -0.082 0.000 0.901 235 L HN 0.236 nan 8.230 nan 0.000 0.433 236 Q N -0.139 119.634 119.800 -0.045 0.000 2.124 236 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 236 Q C 2.069 178.060 176.000 -0.015 0.000 0.977 236 Q CA 2.259 58.053 55.803 -0.015 0.000 0.850 236 Q CB -0.294 28.477 28.738 0.055 0.000 0.901 236 Q HN 0.329 nan 8.270 nan 0.000 0.429 237 T N 0.904 115.452 114.554 -0.010 0.000 2.746 237 T HA -0.105 4.245 4.350 0.000 0.000 0.267 237 T C 1.334 176.024 174.700 -0.017 0.000 1.039 237 T CA 1.320 63.418 62.100 -0.004 0.000 1.142 237 T CB -0.151 68.718 68.868 0.001 0.000 0.866 237 T HN 0.296 nan 8.240 nan 0.000 0.444 238 E N 0.618 120.796 120.200 -0.037 0.000 2.106 238 E HA -0.064 4.286 4.350 0.000 0.000 0.192 238 E C 2.544 179.104 176.600 -0.066 0.000 0.984 238 E CA 0.602 56.976 56.400 -0.043 0.000 0.806 238 E CB -0.649 29.022 29.700 -0.049 0.000 0.750 238 E HN 0.496 nan 8.360 nan 0.000 0.458 239 C N 1.325 120.555 119.300 -0.117 0.000 2.429 239 C HA -0.074 4.386 4.460 0.000 0.000 0.277 239 C C 2.352 177.337 174.990 -0.009 0.000 1.262 239 C CA 0.565 59.509 59.018 -0.122 0.000 1.733 239 C CB -1.089 26.506 27.740 -0.241 0.000 2.010 239 C HN 0.404 nan 8.230 nan 0.000 0.483 240 N N 0.906 119.611 118.700 0.008 0.000 2.309 240 N HA -0.079 4.661 4.740 0.000 0.000 0.182 240 N C 1.669 177.190 175.510 0.019 0.000 1.018 240 N CA 0.969 54.038 53.050 0.032 0.000 0.876 240 N CB -0.310 38.197 38.487 0.034 0.000 0.972 240 N HN 0.571 nan 8.380 nan 0.000 0.434 241 K N 0.053 120.458 120.400 0.009 0.000 2.097 241 K HA -0.003 4.317 4.320 0.000 0.000 0.206 241 K C 1.763 178.371 176.600 0.013 0.000 1.049 241 K CA 0.751 57.045 56.287 0.011 0.000 0.933 241 K CB -0.051 32.455 32.500 0.010 0.000 0.717 241 K HN -0.013 nan 8.250 nan 0.000 0.442 242 V N 1.631 121.552 119.914 0.011 0.000 2.379 242 V HA -0.205 3.915 4.120 0.000 0.000 0.245 242 V C 2.120 178.225 176.094 0.018 0.000 1.044 242 V CA 1.482 63.791 62.300 0.015 0.000 1.036 242 V CB -0.321 31.508 31.823 0.011 0.000 0.664 242 V HN 0.262 nan 8.190 nan 0.000 0.453 243 I N 0.147 120.736 120.570 0.031 0.000 2.286 243 I HA -0.230 3.940 4.170 0.000 0.000 0.248 243 I C 2.230 178.350 176.117 0.006 0.000 1.115 243 I CA 1.425 62.746 61.300 0.035 0.000 1.392 243 I CB -0.463 37.578 38.000 0.068 0.000 1.065 243 I HN 0.312 nan 8.210 nan 0.000 0.418 244 D N 0.747 121.150 120.400 0.005 0.000 2.104 244 D HA -0.207 4.433 4.640 0.000 0.000 0.194 244 D C 1.962 178.244 176.300 -0.030 0.000 0.994 244 D CA 1.232 55.228 54.000 -0.007 0.000 0.830 244 D CB -0.327 40.476 40.800 0.005 0.000 0.959 244 D HN 0.162 nan 8.370 nan 0.000 0.452 245 L N 0.456 121.661 121.223 -0.030 0.000 2.017 245 L HA -0.094 4.246 4.340 0.000 0.000 0.208 245 L C 2.110 178.896 176.870 -0.140 0.000 1.073 245 L CA 1.479 56.278 54.840 -0.070 0.000 0.745 245 L CB -0.642 41.402 42.059 -0.025 0.000 0.894 245 L HN 0.058 nan 8.230 nan 0.000 0.432 246 L N -0.907 120.265 121.223 -0.085 0.000 2.079 246 L HA -0.242 4.098 4.340 0.000 0.000 0.210 246 L C 2.542 179.338 176.870 -0.124 0.000 1.081 246 L CA 1.389 56.172 54.840 -0.095 0.000 0.752 246 L CB -0.516 41.522 42.059 -0.035 0.000 0.896 246 L HN 0.316 nan 8.230 nan 0.000 0.433 247 I N -0.354 120.158 120.570 -0.096 0.000 2.315 247 I HA -0.267 3.903 4.170 0.000 0.000 0.248 247 I C 2.475 178.518 176.117 -0.124 0.000 1.117 247 I CA 1.279 62.525 61.300 -0.091 0.000 1.404 247 I CB -0.187 37.781 38.000 -0.053 0.000 1.071 247 I HN 0.232 nan 8.210 nan 0.000 0.419 248 K N 0.224 120.518 120.400 -0.178 0.000 2.062 248 K HA -0.126 4.194 4.320 0.000 0.000 0.205 248 K C 2.148 178.469 176.600 -0.465 0.000 1.051 248 K CA 1.978 58.117 56.287 -0.247 0.000 0.941 248 K CB -0.294 32.053 32.500 -0.255 0.000 0.719 248 K HN 0.438 nan 8.250 nan 0.000 0.440 249 T N -2.064 112.125 114.554 -0.608 0.000 2.985 249 T HA 0.112 4.462 4.350 0.000 0.000 0.266 249 T C 0.850 175.432 174.700 -0.197 0.000 1.076 249 T CA 0.505 62.276 62.100 -0.548 0.000 1.135 249 T CB 0.108 68.728 68.868 -0.413 0.000 0.890 249 T HN 0.292 nan 8.240 nan 0.000 0.480 250 G N 0.044 108.743 108.800 -0.168 0.000 3.438 250 G HA2 0.051 4.011 3.960 0.000 0.000 0.684 250 G HA3 0.051 4.011 3.960 0.000 0.000 0.684 250 G C 0.174 174.977 174.900 -0.162 0.000 1.192 250 G CA -0.479 44.544 45.100 -0.129 0.000 1.013 250 G HN 0.240 nan 8.290 nan 0.000 0.530 251 V N 3.276 123.058 119.914 -0.220 0.000 2.233 251 V HA -0.144 3.976 4.120 0.000 0.000 0.247 251 V C 2.687 178.756 176.094 -0.040 0.000 1.050 251 V CA 2.711 64.913 62.300 -0.164 0.000 1.010 251 V CB -0.860 30.842 31.823 -0.201 0.000 0.637 251 V HN 0.702 nan 8.190 nan 0.000 0.444 252 F N 1.527 121.379 119.950 -0.164 0.000 2.102 252 F HA -0.138 4.390 4.527 0.000 0.000 0.298 252 F C 2.674 178.360 175.800 -0.190 0.000 1.105 252 F CA 1.750 59.627 58.000 -0.206 0.000 1.239 252 F CB -1.354 37.445 39.000 -0.335 0.000 0.991 252 F HN 0.235 nan 8.300 nan 0.000 0.474 253 R N 0.288 120.766 120.500 -0.035 0.000 2.092 253 R HA 0.016 4.356 4.340 0.000 0.000 0.231 253 R C 2.432 178.710 176.300 -0.036 0.000 1.119 253 R CA 1.375 57.447 56.100 -0.047 0.000 0.970 253 R CB -1.548 28.720 30.300 -0.053 0.000 0.864 253 R HN 0.280 nan 8.270 nan 0.000 0.440 254 G N 2.057 110.833 108.800 -0.040 0.000 2.418 254 G HA2 -0.187 3.774 3.960 0.000 0.000 0.217 254 G HA3 -0.187 3.774 3.960 0.000 0.000 0.217 254 G C 1.555 176.448 174.900 -0.011 0.000 1.158 254 G CA 0.675 45.758 45.100 -0.030 0.000 0.771 254 G HN 0.172 nan 8.290 nan 0.000 0.545 255 L N -0.124 121.100 121.223 0.003 0.000 2.056 255 L HA -0.031 4.310 4.340 0.000 0.000 0.207 255 L C 2.969 179.821 176.870 -0.029 0.000 1.078 255 L CA 1.250 56.095 54.840 0.009 0.000 0.749 255 L CB -0.283 41.797 42.059 0.036 0.000 0.901 255 L HN 0.159 nan 8.230 nan 0.000 0.433 256 K N -0.694 119.678 120.400 -0.047 0.000 2.097 256 K HA -0.131 4.189 4.320 0.000 0.000 0.206 256 K C 2.068 178.600 176.600 -0.113 0.000 1.049 256 K CA 1.712 57.949 56.287 -0.084 0.000 0.933 256 K CB -0.237 32.212 32.500 -0.084 0.000 0.717 256 K HN 0.287 nan 8.250 nan 0.000 0.442 257 T N 0.965 115.444 114.554 -0.126 0.000 2.737 257 T HA -0.099 4.251 4.350 0.000 0.000 0.265 257 T C 2.009 176.510 174.700 -0.332 0.000 1.038 257 T CA 1.117 63.067 62.100 -0.250 0.000 1.144 257 T CB -0.149 68.626 68.868 -0.155 0.000 0.866 257 T HN -0.058 nan 8.240 nan 0.000 0.434 258 V N 1.568 121.425 119.914 -0.095 0.000 2.343 258 V HA -0.121 4.000 4.120 0.000 0.000 0.247 258 V C 2.459 178.532 176.094 -0.035 0.000 1.051 258 V CA 1.477 63.797 62.300 0.032 0.000 1.036 258 V CB -0.655 31.213 31.823 0.074 0.000 0.654 258 V HN 0.437 nan 8.190 nan 0.000 0.451 259 L N -0.622 120.542 121.223 -0.097 0.000 2.141 259 L HA -0.182 4.158 4.340 0.000 0.000 0.209 259 L C 2.547 179.322 176.870 -0.158 0.000 1.094 259 L CA 1.638 56.373 54.840 -0.175 0.000 0.763 259 L CB -0.709 41.240 42.059 -0.183 0.000 0.908 259 L HN 0.476 nan 8.230 nan 0.000 0.437 260 H N -0.518 118.398 119.070 -0.255 0.000 2.326 260 H HA -0.204 4.352 4.556 0.000 0.000 0.301 260 H C 1.899 177.144 175.328 -0.139 0.000 1.081 260 H CA 1.825 57.724 56.048 -0.248 0.000 1.334 260 H CB -0.174 29.369 29.762 -0.366 0.000 1.385 260 H HN 0.204 nan 8.280 nan 0.000 0.504 261 Y N -0.194 120.010 120.300 -0.160 0.000 2.497 261 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 261 Y C 1.962 177.771 175.900 -0.151 0.000 1.137 261 Y CA 0.748 58.735 58.100 -0.187 0.000 1.285 261 Y CB -0.470 37.959 38.460 -0.050 0.000 0.991 261 Y HN 0.326 nan 8.280 nan 0.000 0.556 262 M N -0.529 119.057 119.600 -0.024 0.000 2.494 262 M HA 0.031 4.511 4.480 0.000 0.000 0.232 262 M C -0.250 175.978 176.300 -0.120 0.000 1.137 262 M CA 0.485 55.747 55.300 -0.063 0.000 1.012 262 M CB 0.209 32.725 32.600 -0.140 0.000 1.567 262 M HN 0.090 nan 8.290 nan 0.000 0.486 263 D N -0.797 119.518 120.400 -0.141 0.000 3.041 263 D HA -0.145 4.495 4.640 0.000 0.000 0.220 263 D C 0.767 176.997 176.300 -0.117 0.000 1.157 263 D CA 0.428 54.355 54.000 -0.121 0.000 0.876 263 D CB -1.457 39.305 40.800 -0.063 0.000 1.107 263 D HN 0.252 nan 8.370 nan 0.000 0.422 264 V N -0.701 119.105 119.914 -0.181 0.000 2.521 264 V HA 0.018 4.138 4.120 0.000 0.000 0.239 264 V C 1.221 177.251 176.094 -0.106 0.000 1.053 264 V CA 0.656 62.842 62.300 -0.190 0.000 1.073 264 V CB 0.627 32.208 31.823 -0.404 0.000 0.746 264 V HN 0.060 nan 8.190 nan 0.000 0.476 265 V N 0.934 120.798 119.914 -0.083 0.000 2.370 265 V HA 0.271 4.392 4.120 0.000 0.000 0.279 265 V C 1.186 177.338 176.094 0.097 0.000 1.029 265 V CA 0.167 62.449 62.300 -0.029 0.000 0.870 265 V CB 1.202 32.985 31.823 -0.068 0.000 0.984 265 V HN 0.351 nan 8.190 nan 0.000 0.451 266 S N 3.665 119.401 115.700 0.060 0.000 2.356 266 S HA -0.031 4.439 4.470 0.000 0.000 0.223 266 S C 0.607 175.198 174.600 -0.015 0.000 1.032 266 S CA 0.976 59.234 58.200 0.097 0.000 1.005 266 S CB 0.112 63.336 63.200 0.039 0.000 0.867 266 S HN 0.559 nan 8.310 nan 0.000 0.449 267 V N 3.308 123.171 119.914 -0.086 0.000 2.443 267 V HA 0.292 4.412 4.120 0.000 0.000 0.293 267 V C -2.168 173.836 176.094 -0.150 0.000 1.021 267 V CA -1.606 60.594 62.300 -0.168 0.000 0.848 267 V CB 1.781 33.566 31.823 -0.064 0.000 0.998 267 V HN 0.145 nan 8.190 nan 0.000 0.424 268 P HA 0.118 nan 4.420 nan 0.000 0.258 268 P C 0.054 177.315 177.300 -0.065 0.000 1.403 268 P CA 0.099 63.106 63.100 -0.155 0.000 0.826 268 P CB 0.263 31.828 31.700 -0.224 0.000 1.414 269 L N -0.321 120.898 121.223 -0.006 0.000 2.418 269 L HA 0.262 4.602 4.340 0.000 0.000 0.265 269 L C 0.898 177.874 176.870 0.176 0.000 1.143 269 L CA -0.500 54.380 54.840 0.066 0.000 0.809 269 L CB 0.661 42.763 42.059 0.072 0.000 1.124 269 L HN 0.019 nan 8.230 nan 0.000 0.456 270 C N 1.027 120.422 119.300 0.158 0.000 2.407 270 C HA 0.483 4.943 4.460 0.000 0.000 0.366 270 C C 0.544 175.662 174.990 0.213 0.000 1.213 270 C CA -0.795 58.358 59.018 0.225 0.000 2.011 270 C CB 1.733 29.462 27.740 -0.018 0.000 2.306 270 C HN 0.737 nan 8.230 nan 0.000 0.527 271 R N 1.288 121.911 120.500 0.205 0.000 2.490 271 R HA 0.239 4.579 4.340 0.000 0.000 0.278 271 R C -0.148 176.253 176.300 0.169 0.000 1.069 271 R CA -0.466 55.638 56.100 0.007 0.000 1.080 271 R CB 0.543 30.723 30.300 -0.201 0.000 1.030 271 R HN 0.524 nan 8.270 nan 0.000 0.491 272 K N 3.053 123.484 120.400 0.051 0.000 2.469 272 K HA 0.009 4.330 4.320 0.000 0.000 0.274 272 K C -1.371 175.228 176.600 -0.002 0.000 0.983 272 K CA -1.014 55.297 56.287 0.040 0.000 0.974 272 K CB 0.354 32.855 32.500 0.001 0.000 0.913 272 K HN 0.486 nan 8.250 nan 0.000 0.493 273 P HA -0.050 nan 4.420 nan 0.000 0.239 273 P C -0.103 177.163 177.300 -0.057 0.000 1.184 273 P CA 0.265 63.313 63.100 -0.086 0.000 0.760 273 P CB 0.149 31.768 31.700 -0.135 0.000 0.884 274 F N 1.453 121.425 119.950 0.037 0.000 2.578 274 F HA 0.309 4.837 4.527 0.000 0.000 0.376 274 F C 1.838 177.659 175.800 0.035 0.000 1.085 274 F CA 0.468 58.495 58.000 0.046 0.000 1.260 274 F CB 0.113 39.165 39.000 0.087 0.000 1.095 274 F HN -0.089 nan 8.300 nan 0.000 0.573 275 G N 3.693 112.636 108.800 0.238 0.000 2.537 275 G HA2 0.604 4.564 3.960 0.000 0.000 0.297 275 G HA3 0.604 4.564 3.960 0.000 0.000 0.297 275 G C -2.581 172.397 174.900 0.131 0.000 1.310 275 G CA -1.244 43.941 45.100 0.142 0.000 1.027 275 G HN 0.424 nan 8.290 nan 0.000 0.505 276 P HA 0.304 nan 4.420 nan 0.000 0.279 276 P C -0.286 177.065 177.300 0.084 0.000 1.276 276 P CA -0.426 62.718 63.100 0.072 0.000 0.801 276 P CB 1.216 32.949 31.700 0.054 0.000 1.127 277 V N 1.430 121.391 119.914 0.078 0.000 2.637 277 V HA 0.010 4.131 4.120 0.000 0.000 0.296 277 V C 1.002 177.186 176.094 0.151 0.000 1.046 277 V CA 0.092 62.463 62.300 0.118 0.000 1.066 277 V CB 0.102 31.990 31.823 0.108 0.000 0.968 277 V HN 0.604 nan 8.190 nan 0.000 0.483 278 D N 3.844 124.380 120.400 0.227 0.000 2.417 278 D HA -0.004 4.636 4.640 0.000 0.000 0.250 278 D C 1.262 177.627 176.300 0.109 0.000 1.166 278 D CA -0.095 53.996 54.000 0.152 0.000 0.881 278 D CB 1.121 42.003 40.800 0.136 0.000 1.164 278 D HN 0.574 nan 8.370 nan 0.000 0.467 279 E N 3.604 123.833 120.200 0.049 0.000 2.147 279 E HA -0.270 4.080 4.350 0.000 0.000 0.199 279 E C 1.728 178.326 176.600 -0.002 0.000 1.005 279 E CA 1.223 57.647 56.400 0.039 0.000 0.810 279 E CB -0.170 29.542 29.700 0.019 0.000 0.736 279 E HN 0.710 nan 8.360 nan 0.000 0.460 280 K N -0.111 120.220 120.400 -0.115 0.000 2.360 280 K HA -0.148 4.172 4.320 0.000 0.000 0.201 280 K C 1.345 177.827 176.600 -0.197 0.000 1.046 280 K CA 1.242 57.404 56.287 -0.208 0.000 0.945 280 K CB -0.273 32.016 32.500 -0.351 0.000 0.750 280 K HN 0.132 nan 8.250 nan 0.000 0.464 281 Y N 1.203 121.531 120.300 0.047 0.000 2.482 281 Y HA 0.214 4.765 4.550 0.000 0.000 0.270 281 Y C 1.770 177.715 175.900 0.076 0.000 1.152 281 Y CA -0.292 57.840 58.100 0.054 0.000 1.292 281 Y CB 0.018 38.510 38.460 0.054 0.000 1.070 281 Y HN -0.084 nan 8.280 nan 0.000 0.528 282 L N 0.299 121.648 121.223 0.210 0.000 2.042 282 L HA -0.161 4.179 4.340 0.000 0.000 0.210 282 L C -0.440 176.501 176.870 0.118 0.000 1.076 282 L CA 1.271 56.232 54.840 0.202 0.000 0.749 282 L CB -1.649 40.518 42.059 0.180 0.000 0.893 282 L HN 0.154 nan 8.230 nan 0.000 0.432 283 P HA -0.174 nan 4.420 nan 0.000 0.215 283 P C 1.294 178.619 177.300 0.042 0.000 1.153 283 P CA 1.336 64.451 63.100 0.025 0.000 0.853 283 P CB 0.063 31.775 31.700 0.021 0.000 0.788 284 E N -0.727 119.528 120.200 0.093 0.000 2.106 284 E HA -0.094 4.256 4.350 0.000 0.000 0.192 284 E C 2.016 178.679 176.600 0.106 0.000 0.984 284 E CA 0.812 57.271 56.400 0.098 0.000 0.806 284 E CB -0.574 29.205 29.700 0.133 0.000 0.750 284 E HN 0.239 nan 8.360 nan 0.000 0.458 285 L N 0.976 122.292 121.223 0.155 0.000 2.093 285 L HA -0.170 4.170 4.340 0.000 0.000 0.208 285 L C 2.388 179.383 176.870 0.209 0.000 1.085 285 L CA 1.157 56.123 54.840 0.210 0.000 0.755 285 L CB -0.292 41.949 42.059 0.304 0.000 0.904 285 L HN 0.034 nan 8.230 nan 0.000 0.435 286 K N 0.152 120.571 120.400 0.032 0.000 2.025 286 K HA -0.117 4.203 4.320 0.000 0.000 0.207 286 K C 2.276 178.828 176.600 -0.079 0.000 1.049 286 K CA 1.317 57.448 56.287 -0.261 0.000 0.933 286 K CB -0.256 31.965 32.500 -0.464 0.000 0.714 286 K HN 0.257 nan 8.250 nan 0.000 0.438 287 A N 1.558 124.362 122.820 -0.025 0.000 1.908 287 A HA -0.176 4.145 4.320 0.000 0.000 0.218 287 A C 2.101 179.709 177.584 0.041 0.000 1.181 287 A CA 1.240 53.280 52.037 0.004 0.000 0.627 287 A CB -0.526 18.483 19.000 0.016 0.000 0.818 287 A HN 0.240 nan 8.150 nan 0.000 0.445 288 L N -0.234 121.030 121.223 0.069 0.000 2.017 288 L HA -0.053 4.287 4.340 0.000 0.000 0.208 288 L C 2.685 179.625 176.870 0.116 0.000 1.073 288 L CA 2.237 57.131 54.840 0.091 0.000 0.745 288 L CB -0.931 41.186 42.059 0.097 0.000 0.894 288 L HN 0.344 nan 8.230 nan 0.000 0.432 289 A N -0.877 122.024 122.820 0.136 0.000 1.883 289 A HA -0.312 4.008 4.320 0.000 0.000 0.217 289 A C 2.276 179.930 177.584 0.117 0.000 1.186 289 A CA 1.938 54.069 52.037 0.157 0.000 0.624 289 A CB -0.856 18.277 19.000 0.221 0.000 0.822 289 A HN 0.608 nan 8.150 nan 0.000 0.444 290 Q N -0.124 119.716 119.800 0.066 0.000 2.061 290 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 290 Q C 2.199 178.236 176.000 0.063 0.000 0.984 290 Q CA 2.557 58.386 55.803 0.043 0.000 0.846 290 Q CB -0.500 28.242 28.738 0.007 0.000 0.902 290 Q HN 0.773 nan 8.270 nan 0.000 0.421 291 Q N -0.589 119.256 119.800 0.074 0.000 2.084 291 Q HA -0.148 4.193 4.340 0.000 0.000 0.202 291 Q C 2.066 178.146 176.000 0.132 0.000 0.978 291 Q CA 1.554 57.409 55.803 0.086 0.000 0.844 291 Q CB -0.144 28.643 28.738 0.082 0.000 0.898 291 Q HN 0.548 nan 8.270 nan 0.000 0.426 292 L N -0.041 121.296 121.223 0.190 0.000 2.093 292 L HA -0.172 4.168 4.340 0.000 0.000 0.208 292 L C 2.623 179.638 176.870 0.241 0.000 1.085 292 L CA 0.921 55.958 54.840 0.328 0.000 0.755 292 L CB -0.297 42.005 42.059 0.406 0.000 0.904 292 L HN 0.357 nan 8.230 nan 0.000 0.435 293 M N -1.258 118.438 119.600 0.161 0.000 2.175 293 M HA -0.167 4.313 4.480 0.000 0.000 0.264 293 M C 2.368 178.677 176.300 0.016 0.000 1.063 293 M CA 1.386 56.741 55.300 0.091 0.000 1.119 293 M CB -0.291 32.360 32.600 0.086 0.000 1.377 293 M HN 0.251 nan 8.290 nan 0.000 0.415 294 Q N 0.289 120.106 119.800 0.028 0.000 2.046 294 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 294 Q C 1.849 177.831 176.000 -0.031 0.000 0.975 294 Q CA 1.614 57.417 55.803 -0.000 0.000 0.836 294 Q CB -0.446 28.301 28.738 0.016 0.000 0.896 294 Q HN 0.609 nan 8.270 nan 0.000 0.428 295 E N 0.708 120.905 120.200 -0.005 0.000 2.038 295 E HA -0.167 4.183 4.350 0.000 0.000 0.195 295 E C 1.211 177.678 176.600 -0.223 0.000 1.000 295 E CA 0.516 56.895 56.400 -0.034 0.000 0.803 295 E CB 0.126 29.897 29.700 0.118 0.000 0.750 295 E HN 0.086 nan 8.360 nan 0.000 0.448 296 R N 0.000 120.267 120.500 -0.389 0.000 2.786 296 R HA 0.000 4.340 4.340 0.000 0.000 0.208 296 R CA 0.000 55.695 56.100 -0.676 0.000 0.921 296 R CB 0.000 29.714 30.300 -0.977 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535