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 2jfp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNQEAIGLID SGVGGLTVLK EALKQLPNER LIYLGDTARC PYGPRPAEQV DATA SEQUENCE VQFTWEMADF LLKKRIKMLV IACNTATAVA LEEIKAALPI PVVGVILPGA DATA SEQUENCE RAAVKVTKNN KIGVIGTLGT IKSASYEIAI KSKAPAIEVT SLACPKFVPI DATA SEQUENCE VESNQYRSSV AKKIVAETLQ ALQLKGLDTL ILGCTHYPLL RPVIQNVMGS DATA SEQUENCE HVTLIDSGAE TVGEVSMLLD YFDIAHTPEA PTQPHEFYTT GSAKMFEEIA DATA SEQUENCE SSWLGIENLK AQQIHLGG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 3 N N 0.561 119.251 118.700 -0.017 0.000 2.364 3 N HA -0.094 4.684 4.740 0.064 0.000 0.183 3 N C 0.847 176.324 175.510 -0.056 0.000 1.022 3 N CA 0.774 53.812 53.050 -0.020 0.000 0.883 3 N CB -0.091 38.373 38.487 -0.037 0.000 0.965 3 N HN 0.335 nan 8.380 nan 0.000 0.438 4 Q N 0.644 120.386 119.800 -0.097 0.000 2.424 4 Q HA 0.114 4.492 4.340 0.064 0.000 0.204 4 Q C 0.278 176.319 176.000 0.068 0.000 0.933 4 Q CA 0.533 56.258 55.803 -0.129 0.000 0.929 4 Q CB 0.199 28.837 28.738 -0.167 0.000 1.037 4 Q HN 0.355 nan 8.270 nan 0.000 0.511 5 E N 0.919 121.148 120.200 0.048 0.000 2.410 5 E HA 0.284 4.672 4.350 0.064 0.000 0.255 5 E C -0.249 176.406 176.600 0.092 0.000 1.194 5 E CA -0.034 56.401 56.400 0.058 0.000 0.955 5 E CB 0.531 30.246 29.700 0.024 0.000 0.988 5 E HN 0.118 nan 8.360 nan 0.000 0.461 6 A N 1.359 124.221 122.820 0.070 0.000 2.286 6 A HA 0.453 4.812 4.320 0.064 0.000 0.286 6 A C 0.190 177.802 177.584 0.048 0.000 1.097 6 A CA -0.478 51.603 52.037 0.073 0.000 0.821 6 A CB 0.284 19.324 19.000 0.066 0.000 1.076 6 A HN 0.510 nan 8.150 nan 0.000 0.490 7 I N 1.440 122.038 120.570 0.046 0.000 2.342 7 I HA 0.379 4.587 4.170 0.064 0.000 0.291 7 I C 0.994 177.119 176.117 0.013 0.000 1.010 7 I CA -0.032 61.283 61.300 0.025 0.000 1.308 7 I CB 1.371 39.387 38.000 0.027 0.000 1.400 7 I HN 0.691 nan 8.210 nan 0.000 0.488 8 G N 6.728 115.527 108.800 -0.001 0.000 2.367 8 G HA2 0.667 4.665 3.960 0.064 0.000 0.314 8 G HA3 0.667 4.665 3.960 0.064 0.000 0.314 8 G C -1.043 173.843 174.900 -0.023 0.000 1.130 8 G CA -0.358 44.738 45.100 -0.007 0.000 0.864 8 G HN 0.346 nan 8.290 nan 0.000 0.486 9 L N 1.869 123.067 121.223 -0.041 0.000 2.410 9 L HA 0.578 4.956 4.340 0.064 0.000 0.270 9 L C 0.085 176.794 176.870 -0.267 0.000 0.983 9 L CA -0.667 54.121 54.840 -0.087 0.000 0.822 9 L CB 2.060 44.139 42.059 0.032 0.000 1.285 9 L HN 0.659 nan 8.230 nan 0.000 0.409 10 I N -1.366 119.061 120.570 -0.239 0.000 2.740 10 I HA 0.954 5.163 4.170 0.064 0.000 0.303 10 I C -1.259 174.702 176.117 -0.260 0.000 1.044 10 I CA -0.444 60.682 61.300 -0.290 0.000 1.064 10 I CB 2.320 40.235 38.000 -0.142 0.000 1.249 10 I HN 0.591 nan 8.210 nan 0.000 0.433 11 D N 1.523 121.753 120.400 -0.284 0.000 2.725 11 D HA 0.238 4.916 4.640 0.064 0.000 0.292 11 D C 0.330 176.468 176.300 -0.270 0.000 1.288 11 D CA 0.075 53.953 54.000 -0.203 0.000 0.784 11 D CB 1.870 42.613 40.800 -0.096 0.000 1.308 11 D HN 0.634 nan 8.370 nan 0.000 0.429 12 S N -0.388 115.086 115.700 -0.376 0.000 2.489 12 S HA 0.423 4.931 4.470 0.064 0.000 0.228 12 S C 1.115 175.654 174.600 -0.102 0.000 0.995 12 S CA 1.100 58.958 58.200 -0.570 0.000 0.934 12 S CB 0.180 62.913 63.200 -0.779 0.000 0.771 12 S HN 0.689 nan 8.310 nan 0.000 0.522 13 G N 0.892 109.745 108.800 0.088 0.000 2.947 13 G HA2 0.276 4.274 3.960 0.064 0.000 0.115 13 G HA3 0.276 4.274 3.960 0.064 0.000 0.115 13 G C 0.432 175.531 174.900 0.332 0.000 1.214 13 G CA 0.038 45.288 45.100 0.250 0.000 1.324 13 G HN 0.767 nan 8.290 nan 0.000 0.645 14 V N 0.407 120.390 119.914 0.115 0.000 3.623 14 V HA 0.395 4.553 4.120 0.064 0.000 0.271 14 V C 2.279 178.154 176.094 -0.365 0.000 1.248 14 V CA 1.778 64.014 62.300 -0.106 0.000 1.156 14 V CB -0.226 31.418 31.823 -0.298 0.000 0.870 14 V HN 0.971 nan 8.190 nan 0.000 0.453 15 G N 1.835 110.165 108.800 -0.782 0.000 2.491 15 G HA2 -0.174 3.824 3.960 0.064 0.000 0.218 15 G HA3 -0.174 3.824 3.960 0.064 0.000 0.218 15 G C 1.545 176.322 174.900 -0.205 0.000 1.180 15 G CA 0.919 45.535 45.100 -0.807 0.000 0.774 15 G HN 0.740 nan 8.290 nan 0.000 0.562 16 G N 0.468 109.312 108.800 0.074 0.000 2.499 16 G HA2 -0.134 3.864 3.960 0.064 0.000 0.221 16 G HA3 -0.134 3.864 3.960 0.064 0.000 0.221 16 G C 1.609 176.700 174.900 0.318 0.000 1.109 16 G CA 0.721 45.996 45.100 0.292 0.000 0.749 16 G HN 0.338 nan 8.290 nan 0.000 0.568 17 L N 1.652 122.924 121.223 0.083 0.000 2.261 17 L HA -0.052 4.326 4.340 0.064 0.000 0.216 17 L C 3.170 180.110 176.870 0.116 0.000 1.114 17 L CA 2.075 56.891 54.840 -0.039 0.000 0.777 17 L CB -0.927 41.032 42.059 -0.167 0.000 0.910 17 L HN 0.448 nan 8.230 nan 0.000 0.440 18 T N -5.657 108.946 114.554 0.083 0.000 2.995 18 T HA -0.061 4.327 4.350 0.064 0.000 0.269 18 T C 1.823 176.603 174.700 0.133 0.000 1.091 18 T CA 1.050 63.253 62.100 0.171 0.000 1.128 18 T CB -0.444 68.467 68.868 0.072 0.000 0.891 18 T HN 0.088 nan 8.240 nan 0.000 0.492 19 V N 0.952 120.933 119.914 0.111 0.000 2.446 19 V HA 0.158 4.316 4.120 0.064 0.000 0.244 19 V C 2.489 178.637 176.094 0.091 0.000 1.039 19 V CA 0.997 63.354 62.300 0.094 0.000 1.045 19 V CB -0.507 31.371 31.823 0.092 0.000 0.681 19 V HN 0.421 nan 8.190 nan 0.000 0.459 20 L N 0.266 121.559 121.223 0.117 0.000 2.046 20 L HA -0.196 4.182 4.340 0.064 0.000 0.208 20 L C 2.561 179.455 176.870 0.041 0.000 1.077 20 L CA 2.053 56.940 54.840 0.078 0.000 0.747 20 L CB -0.355 41.767 42.059 0.105 0.000 0.896 20 L HN 0.265 nan 8.230 nan 0.000 0.432 21 K N -0.255 120.182 120.400 0.063 0.000 2.063 21 K HA -0.298 4.061 4.320 0.064 0.000 0.208 21 K C 2.063 178.660 176.600 -0.005 0.000 1.048 21 K CA 1.983 58.277 56.287 0.011 0.000 0.928 21 K CB -0.079 32.418 32.500 -0.006 0.000 0.713 21 K HN 0.278 nan 8.250 nan 0.000 0.442 22 E N 0.192 120.406 120.200 0.023 0.000 2.204 22 E HA -0.071 4.317 4.350 0.064 0.000 0.194 22 E C 1.509 178.117 176.600 0.013 0.000 0.989 22 E CA 1.238 57.647 56.400 0.016 0.000 0.824 22 E CB -0.090 29.631 29.700 0.034 0.000 0.756 22 E HN 0.405 nan 8.360 nan 0.000 0.477 23 A N 0.345 123.174 122.820 0.014 0.000 1.968 23 A HA -0.048 4.311 4.320 0.064 0.000 0.217 23 A C 2.161 179.743 177.584 -0.004 0.000 1.169 23 A CA 0.967 53.008 52.037 0.007 0.000 0.638 23 A CB -0.553 18.448 19.000 0.001 0.000 0.812 23 A HN 0.336 nan 8.150 nan 0.000 0.446 24 L N -0.731 120.484 121.223 -0.014 0.000 2.131 24 L HA -0.182 4.196 4.340 0.064 0.000 0.210 24 L C 2.575 179.452 176.870 0.011 0.000 1.092 24 L CA 1.838 56.680 54.840 0.002 0.000 0.759 24 L CB -0.380 41.682 42.059 0.004 0.000 0.903 24 L HN 0.482 nan 8.230 nan 0.000 0.435 25 K N 0.064 120.463 120.400 -0.001 0.000 2.021 25 K HA -0.130 4.228 4.320 0.064 0.000 0.205 25 K C 2.097 178.701 176.600 0.006 0.000 1.047 25 K CA 1.060 57.345 56.287 -0.003 0.000 0.943 25 K CB 0.083 32.575 32.500 -0.014 0.000 0.725 25 K HN 0.271 nan 8.250 nan 0.000 0.439 26 Q N -0.251 119.555 119.800 0.011 0.000 2.269 26 Q HA 0.061 4.439 4.340 0.064 0.000 0.201 26 Q C 0.267 176.281 176.000 0.023 0.000 0.946 26 Q CA 0.616 56.429 55.803 0.017 0.000 0.877 26 Q CB 0.486 29.237 28.738 0.021 0.000 0.963 26 Q HN 0.257 nan 8.270 nan 0.000 0.472 27 L N 1.743 122.980 121.223 0.023 0.000 2.732 27 L HA 0.232 4.610 4.340 0.064 0.000 0.246 27 L C -1.795 175.092 176.870 0.028 0.000 1.407 27 L CA -1.094 53.763 54.840 0.028 0.000 0.861 27 L CB 0.995 43.074 42.059 0.032 0.000 1.161 27 L HN -0.040 nan 8.230 nan 0.000 0.510 28 P HA -0.155 nan 4.420 nan 0.000 0.221 28 P C 0.504 177.812 177.300 0.013 0.000 1.145 28 P CA 1.324 64.445 63.100 0.035 0.000 0.795 28 P CB 0.226 31.940 31.700 0.024 0.000 0.775 29 N N -0.714 117.976 118.700 -0.017 0.000 2.270 29 N HA 0.039 4.817 4.740 0.064 0.000 0.198 29 N C 0.103 175.461 175.510 -0.254 0.000 1.117 29 N CA -0.148 52.837 53.050 -0.108 0.000 0.845 29 N CB 0.179 38.650 38.487 -0.028 0.000 0.980 29 N HN 0.115 nan 8.380 nan 0.000 0.486 30 E N 1.327 121.474 120.200 -0.088 0.000 2.216 30 E HA 0.173 4.561 4.350 0.064 0.000 0.279 30 E C -0.350 176.266 176.600 0.027 0.000 0.997 30 E CA -0.392 55.978 56.400 -0.050 0.000 0.817 30 E CB 1.875 31.598 29.700 0.038 0.000 1.096 30 E HN 0.160 nan 8.360 nan 0.000 0.393 31 R N 3.125 123.635 120.500 0.017 0.000 2.390 31 R HA 0.359 4.738 4.340 0.064 0.000 0.291 31 R C -0.535 175.865 176.300 0.167 0.000 1.070 31 R CA -0.215 55.966 56.100 0.134 0.000 1.014 31 R CB 0.374 30.722 30.300 0.081 0.000 1.007 31 R HN 0.385 nan 8.270 nan 0.000 0.466 32 L N 5.527 126.911 121.223 0.268 0.000 2.354 32 L HA 0.578 4.956 4.340 0.064 0.000 0.269 32 L C -0.453 176.411 176.870 -0.010 0.000 1.005 32 L CA -0.997 53.852 54.840 0.016 0.000 0.819 32 L CB 2.100 44.007 42.059 -0.253 0.000 1.311 32 L HN 0.578 nan 8.230 nan 0.000 0.423 33 I N 1.870 122.433 120.570 -0.011 0.000 2.468 33 I HA 0.308 4.516 4.170 0.064 0.000 0.285 33 I C -1.371 174.783 176.117 0.062 0.000 1.039 33 I CA -0.511 60.804 61.300 0.025 0.000 1.074 33 I CB 2.042 40.103 38.000 0.103 0.000 1.228 33 I HN 0.475 nan 8.210 nan 0.000 0.436 34 Y N 7.414 127.645 120.300 -0.115 0.000 2.387 34 Y HA 0.714 5.301 4.550 0.062 0.000 0.336 34 Y C -1.344 174.632 175.900 0.126 0.000 1.067 34 Y CA -0.840 57.254 58.100 -0.010 0.000 1.114 34 Y CB 1.722 40.168 38.460 -0.023 0.000 1.208 34 Y HN 0.485 nan 8.280 nan 0.000 0.458 35 L N 5.486 126.494 121.223 -0.358 0.000 2.441 35 L HA 0.747 5.125 4.340 0.064 0.000 0.270 35 L C -0.996 175.644 176.870 -0.383 0.000 0.973 35 L CA -0.214 54.524 54.840 -0.169 0.000 0.842 35 L CB 1.706 43.732 42.059 -0.055 0.000 1.239 35 L HN 0.731 nan 8.230 nan 0.000 0.406 36 G N 2.155 110.884 108.800 -0.119 0.000 2.487 36 G HA2 0.306 4.304 3.960 0.064 0.000 0.314 36 G HA3 0.306 4.304 3.960 0.064 0.000 0.314 36 G C -0.653 174.223 174.900 -0.039 0.000 1.267 36 G CA -0.399 44.701 45.100 0.001 0.000 0.937 36 G HN 0.593 nan 8.290 nan 0.000 0.481 37 D N 2.559 122.907 120.400 -0.087 0.000 2.885 37 D HA 0.066 4.744 4.640 0.064 0.000 0.234 37 D C 1.880 178.175 176.300 -0.008 0.000 1.129 37 D CA -0.101 53.860 54.000 -0.066 0.000 0.991 37 D CB -0.005 40.794 40.800 -0.002 0.000 1.137 37 D HN 0.260 nan 8.370 nan 0.000 0.459 38 T N -0.215 114.360 114.554 0.035 0.000 2.685 38 T HA -0.253 4.135 4.350 0.064 0.000 0.268 38 T C 1.948 176.690 174.700 0.070 0.000 1.034 38 T CA 1.608 63.761 62.100 0.088 0.000 1.149 38 T CB -0.152 68.799 68.868 0.139 0.000 0.860 38 T HN 0.432 nan 8.240 nan 0.000 0.449 39 A N 1.384 124.225 122.820 0.035 0.000 1.986 39 A HA -0.140 4.218 4.320 0.064 0.000 0.220 39 A C 2.276 179.885 177.584 0.043 0.000 1.171 39 A CA 1.513 53.568 52.037 0.029 0.000 0.640 39 A CB -0.405 18.592 19.000 -0.005 0.000 0.811 39 A HN 0.493 nan 8.150 nan 0.000 0.451 40 R N -2.094 118.445 120.500 0.065 0.000 2.397 40 R HA 0.170 4.548 4.340 0.064 0.000 0.241 40 R C 0.293 176.766 176.300 0.288 0.000 0.914 40 R CA -0.152 56.040 56.100 0.153 0.000 1.071 40 R CB -0.110 30.250 30.300 0.100 0.000 1.116 40 R HN 0.463 nan 8.270 nan 0.000 0.524 41 C N 3.130 122.543 119.300 0.189 0.000 2.662 41 C HA 0.284 4.782 4.460 0.064 0.000 0.420 41 C C -1.756 173.316 174.990 0.137 0.000 1.314 41 C CA -1.595 57.516 59.018 0.154 0.000 1.963 41 C CB 0.181 27.968 27.740 0.078 0.000 2.686 41 C HN 0.295 nan 8.230 nan 0.000 0.609 42 P HA 0.213 nan 4.420 nan 0.000 0.286 42 P C -0.564 176.914 177.300 0.296 0.000 1.261 42 P CA -0.162 63.018 63.100 0.134 0.000 0.821 42 P CB 0.724 32.456 31.700 0.053 0.000 1.013 43 Y N 0.921 121.255 120.300 0.057 0.000 2.490 43 Y HA 0.071 4.659 4.550 0.064 0.000 0.285 43 Y C 2.623 178.534 175.900 0.019 0.000 1.117 43 Y CA 0.954 59.093 58.100 0.066 0.000 1.262 43 Y CB -1.298 37.206 38.460 0.074 0.000 1.043 43 Y HN 0.502 nan 8.280 nan 0.000 0.553 44 G N 1.836 110.738 108.800 0.170 0.000 2.624 44 G HA2 -0.277 3.721 3.960 0.064 0.000 0.221 44 G HA3 -0.277 3.721 3.960 0.064 0.000 0.221 44 G C -0.477 174.450 174.900 0.046 0.000 1.169 44 G CA 1.280 46.429 45.100 0.081 0.000 0.771 44 G HN 0.329 nan 8.290 nan 0.000 0.598 45 P HA 0.135 nan 4.420 nan 0.000 0.255 45 P C 0.446 177.742 177.300 -0.006 0.000 1.248 45 P CA -0.137 62.972 63.100 0.015 0.000 0.807 45 P CB 0.302 32.013 31.700 0.019 0.000 1.150 46 R N 1.896 122.386 120.500 -0.017 0.000 2.641 46 R HA 0.284 4.663 4.340 0.064 0.000 0.269 46 R C -1.799 174.433 176.300 -0.112 0.000 1.074 46 R CA -1.610 54.439 56.100 -0.085 0.000 1.133 46 R CB -0.497 29.703 30.300 -0.166 0.000 1.029 46 R HN 0.158 nan 8.270 nan 0.000 0.488 47 P HA -0.039 nan 4.420 nan 0.000 0.269 47 P C -0.128 177.081 177.300 -0.152 0.000 1.209 47 P CA 0.098 63.125 63.100 -0.121 0.000 0.776 47 P CB 0.918 32.548 31.700 -0.116 0.000 0.876 48 A N 3.589 126.345 122.820 -0.107 0.000 1.873 48 A HA -0.238 4.120 4.320 0.064 0.000 0.218 48 A C 1.993 179.501 177.584 -0.127 0.000 1.193 48 A CA 2.021 53.997 52.037 -0.101 0.000 0.629 48 A CB -1.264 17.698 19.000 -0.064 0.000 0.826 48 A HN 0.723 nan 8.150 nan 0.000 0.447 49 E N 0.144 120.275 120.200 -0.115 0.000 2.204 49 E HA -0.309 4.079 4.350 0.064 0.000 0.195 49 E C 1.954 178.440 176.600 -0.190 0.000 0.990 49 E CA 1.607 57.941 56.400 -0.109 0.000 0.821 49 E CB -0.592 29.061 29.700 -0.079 0.000 0.750 49 E HN 0.850 nan 8.360 nan 0.000 0.477 50 Q N 0.994 120.612 119.800 -0.303 0.000 2.137 50 Q HA -0.060 4.318 4.340 0.064 0.000 0.198 50 Q C 2.307 177.822 176.000 -0.808 0.000 0.960 50 Q CA 1.151 56.605 55.803 -0.581 0.000 0.847 50 Q CB 0.206 28.567 28.738 -0.629 0.000 0.915 50 Q HN 0.184 nan 8.270 nan 0.000 0.448 51 V N 0.178 119.761 119.914 -0.552 0.000 2.427 51 V HA -0.216 3.943 4.120 0.064 0.000 0.248 51 V C 2.252 178.207 176.094 -0.232 0.000 1.051 51 V CA 1.317 63.331 62.300 -0.476 0.000 1.048 51 V CB -0.211 31.462 31.823 -0.250 0.000 0.666 51 V HN 0.264 nan 8.190 nan 0.000 0.456 52 V N -0.285 119.539 119.914 -0.150 0.000 2.343 52 V HA -0.331 3.827 4.120 0.064 0.000 0.247 52 V C 2.412 178.561 176.094 0.092 0.000 1.051 52 V CA 2.381 64.666 62.300 -0.025 0.000 1.036 52 V CB -0.616 31.219 31.823 0.020 0.000 0.654 52 V HN 0.622 nan 8.190 nan 0.000 0.451 53 Q N -0.578 119.241 119.800 0.031 0.000 2.030 53 Q HA -0.222 4.157 4.340 0.064 0.000 0.204 53 Q C 2.283 178.466 176.000 0.305 0.000 0.986 53 Q CA 2.063 57.956 55.803 0.149 0.000 0.843 53 Q CB -0.171 28.587 28.738 0.035 0.000 0.904 53 Q HN 0.535 nan 8.270 nan 0.000 0.420 54 F N 0.685 120.612 119.950 -0.037 0.000 2.171 54 F HA -0.141 4.424 4.527 0.063 0.000 0.300 54 F C 2.530 178.367 175.800 0.063 0.000 1.090 54 F CA 1.439 59.414 58.000 -0.040 0.000 1.293 54 F CB -1.268 37.575 39.000 -0.262 0.000 1.013 54 F HN 0.131 nan 8.300 nan 0.000 0.486 55 T N -1.421 113.276 114.554 0.240 0.000 2.821 55 T HA -0.229 4.160 4.350 0.064 0.000 0.267 55 T C 1.849 176.599 174.700 0.084 0.000 1.046 55 T CA 1.265 63.445 62.100 0.132 0.000 1.139 55 T CB -0.581 68.285 68.868 -0.004 0.000 0.871 55 T HN 0.337 nan 8.240 nan 0.000 0.454 56 W N 1.762 123.106 121.300 0.073 0.000 2.388 56 W HA -0.039 4.659 4.660 0.064 0.000 0.294 56 W C 2.452 179.003 176.519 0.052 0.000 1.212 56 W CA 0.457 57.831 57.345 0.047 0.000 1.271 56 W CB -0.003 29.476 29.460 0.032 0.000 1.126 56 W HN 0.352 nan 8.180 nan 0.000 0.535 57 E N -0.224 120.167 120.200 0.318 0.000 2.085 57 E HA -0.274 4.114 4.350 0.064 0.000 0.194 57 E C 2.080 178.771 176.600 0.152 0.000 0.994 57 E CA 1.547 58.058 56.400 0.186 0.000 0.801 57 E CB -0.522 29.235 29.700 0.096 0.000 0.743 57 E HN 0.387 nan 8.360 nan 0.000 0.453 58 M N 0.390 120.064 119.600 0.125 0.000 2.132 58 M HA -0.111 4.407 4.480 0.064 0.000 0.263 58 M C 2.555 178.931 176.300 0.128 0.000 1.065 58 M CA 1.240 56.591 55.300 0.084 0.000 1.122 58 M CB -0.276 32.346 32.600 0.036 0.000 1.365 58 M HN 0.118 nan 8.290 nan 0.000 0.411 59 A N 0.548 123.436 122.820 0.114 0.000 1.902 59 A HA -0.191 4.167 4.320 0.064 0.000 0.217 59 A C 1.729 179.411 177.584 0.165 0.000 1.181 59 A CA 1.952 54.044 52.037 0.091 0.000 0.623 59 A CB -0.732 18.270 19.000 0.005 0.000 0.818 59 A HN 0.390 nan 8.150 nan 0.000 0.443 60 D N -1.153 119.393 120.400 0.243 0.000 2.144 60 D HA -0.136 4.542 4.640 0.064 0.000 0.199 60 D C 1.590 177.963 176.300 0.121 0.000 0.984 60 D CA 1.149 55.260 54.000 0.185 0.000 0.834 60 D CB -0.415 40.488 40.800 0.171 0.000 0.955 60 D HN 0.470 nan 8.370 nan 0.000 0.465 61 F N 1.263 121.206 119.950 -0.012 0.000 2.134 61 F HA -0.114 4.451 4.527 0.064 0.000 0.299 61 F C 2.105 177.845 175.800 -0.099 0.000 1.097 61 F CA 1.129 59.083 58.000 -0.077 0.000 1.264 61 F CB -0.126 38.806 39.000 -0.114 0.000 1.001 61 F HN -0.110 nan 8.300 nan 0.000 0.479 62 L N -0.684 120.528 121.223 -0.018 0.000 2.209 62 L HA -0.119 4.259 4.340 0.064 0.000 0.207 62 L C 2.351 179.157 176.870 -0.107 0.000 1.094 62 L CA 0.534 55.309 54.840 -0.109 0.000 0.790 62 L CB -0.625 41.431 42.059 -0.005 0.000 0.932 62 L HN 0.190 nan 8.230 nan 0.000 0.447 63 L N -0.110 121.085 121.223 -0.046 0.000 2.131 63 L HA -0.201 4.177 4.340 0.064 0.000 0.210 63 L C 2.613 179.439 176.870 -0.074 0.000 1.092 63 L CA 1.039 55.861 54.840 -0.030 0.000 0.759 63 L CB -0.415 41.661 42.059 0.029 0.000 0.903 63 L HN 0.209 nan 8.230 nan 0.000 0.435 64 K N 0.135 120.457 120.400 -0.130 0.000 2.209 64 K HA -0.102 4.256 4.320 0.064 0.000 0.204 64 K C 1.560 178.052 176.600 -0.180 0.000 1.048 64 K CA 0.907 57.097 56.287 -0.162 0.000 0.940 64 K CB -0.102 32.257 32.500 -0.236 0.000 0.729 64 K HN 0.244 nan 8.250 nan 0.000 0.451 65 K N 0.789 121.061 120.400 -0.214 0.000 2.458 65 K HA 0.074 4.432 4.320 0.064 0.000 0.194 65 K C -0.027 176.521 176.600 -0.086 0.000 1.024 65 K CA -0.036 56.149 56.287 -0.169 0.000 1.108 65 K CB 0.146 32.528 32.500 -0.196 0.000 0.846 65 K HN 0.174 nan 8.250 nan 0.000 0.518 66 R N 0.879 121.336 120.500 -0.072 0.000 3.651 66 R HA -0.158 4.220 4.340 0.064 0.000 0.292 66 R C 0.432 176.716 176.300 -0.026 0.000 1.161 66 R CA 0.584 56.660 56.100 -0.041 0.000 0.787 66 R CB -2.585 27.696 30.300 -0.031 0.000 1.249 66 R HN 0.408 nan 8.270 nan 0.000 0.476 67 I N -0.902 119.651 120.570 -0.029 0.000 2.872 67 I HA -0.044 4.164 4.170 0.064 0.000 0.291 67 I C 1.502 177.609 176.117 -0.017 0.000 1.216 67 I CA 0.338 61.629 61.300 -0.015 0.000 1.424 67 I CB 0.624 38.613 38.000 -0.018 0.000 1.351 67 I HN 0.199 nan 8.210 nan 0.000 0.592 68 K N 5.305 125.700 120.400 -0.008 0.000 2.393 68 K HA 0.318 4.676 4.320 0.064 0.000 0.193 68 K C 0.193 176.767 176.600 -0.044 0.000 1.026 68 K CA 0.070 56.346 56.287 -0.018 0.000 1.064 68 K CB 0.483 32.986 32.500 0.005 0.000 0.833 68 K HN 0.852 nan 8.250 nan 0.000 0.521 69 M N 1.075 120.652 119.600 -0.038 0.000 2.426 69 M HA 0.305 4.824 4.480 0.064 0.000 0.289 69 M C -2.384 173.888 176.300 -0.046 0.000 1.168 69 M CA -1.077 54.188 55.300 -0.058 0.000 0.933 69 M CB 2.168 34.747 32.600 -0.035 0.000 1.750 69 M HN 0.092 nan 8.290 nan 0.000 0.494 70 L N 4.922 126.107 121.223 -0.064 0.000 2.356 70 L HA 0.760 5.139 4.340 0.064 0.000 0.277 70 L C -1.771 175.062 176.870 -0.063 0.000 0.996 70 L CA -0.409 54.394 54.840 -0.062 0.000 0.822 70 L CB 2.022 44.033 42.059 -0.081 0.000 1.256 70 L HN 0.538 nan 8.230 nan 0.000 0.413 71 V N 6.805 126.689 119.914 -0.050 0.000 2.357 71 V HA 0.388 4.546 4.120 0.064 0.000 0.284 71 V C 0.342 176.402 176.094 -0.058 0.000 1.018 71 V CA -0.394 61.881 62.300 -0.042 0.000 0.841 71 V CB 1.428 33.244 31.823 -0.013 0.000 0.991 71 V HN 0.604 nan 8.190 nan 0.000 0.437 72 I N 4.547 125.077 120.570 -0.065 0.000 2.227 72 I HA 0.228 4.436 4.170 0.064 0.000 0.297 72 I C 1.287 177.378 176.117 -0.045 0.000 1.173 72 I CA -0.034 61.224 61.300 -0.070 0.000 1.356 72 I CB 0.734 38.684 38.000 -0.085 0.000 1.485 72 I HN 0.717 nan 8.210 nan 0.000 0.604 73 A N 4.851 127.648 122.820 -0.038 0.000 2.810 73 A HA 0.161 4.520 4.320 0.064 0.000 0.247 73 A C 0.191 177.768 177.584 -0.011 0.000 1.576 73 A CA -0.055 51.980 52.037 -0.004 0.000 1.294 73 A CB -0.538 18.486 19.000 0.041 0.000 0.976 73 A HN 0.715 nan 8.150 nan 0.000 0.631 74 C N -0.010 119.280 119.300 -0.017 0.000 2.705 74 C HA 0.420 4.919 4.460 0.064 0.000 0.369 74 C C 1.062 176.054 174.990 0.002 0.000 1.069 74 C CA -0.913 58.101 59.018 -0.008 0.000 1.260 74 C CB -0.481 27.247 27.740 -0.019 0.000 1.764 74 C HN 0.754 nan 8.230 nan 0.000 0.469 75 N N 1.729 120.436 118.700 0.012 0.000 2.084 75 N HA -0.124 4.654 4.740 0.064 0.000 0.190 75 N C 1.660 177.181 175.510 0.018 0.000 1.030 75 N CA 2.319 55.381 53.050 0.021 0.000 0.849 75 N CB 0.016 38.550 38.487 0.078 0.000 1.012 75 N HN 0.809 nan 8.380 nan 0.000 0.423 76 T N 0.093 114.670 114.554 0.039 0.000 2.699 76 T HA -0.168 4.220 4.350 0.064 0.000 0.268 76 T C 1.926 176.664 174.700 0.063 0.000 1.036 76 T CA 1.502 63.640 62.100 0.063 0.000 1.147 76 T CB -0.448 68.490 68.868 0.117 0.000 0.862 76 T HN 0.391 nan 8.240 nan 0.000 0.446 77 A N 0.827 123.696 122.820 0.082 0.000 1.930 77 A HA 0.000 4.359 4.320 0.064 0.000 0.215 77 A C 2.550 180.122 177.584 -0.020 0.000 1.176 77 A CA 1.558 53.630 52.037 0.058 0.000 0.632 77 A CB -0.958 18.103 19.000 0.102 0.000 0.819 77 A HN 0.437 nan 8.150 nan 0.000 0.445 78 T N 0.436 114.970 114.554 -0.033 0.000 2.788 78 T HA -0.035 4.353 4.350 0.064 0.000 0.268 78 T C 2.209 176.863 174.700 -0.076 0.000 1.044 78 T CA 1.459 63.518 62.100 -0.068 0.000 1.139 78 T CB -0.385 68.438 68.868 -0.075 0.000 0.867 78 T HN 0.570 nan 8.240 nan 0.000 0.454 79 A N 1.144 123.925 122.820 -0.065 0.000 1.908 79 A HA -0.068 4.290 4.320 0.064 0.000 0.218 79 A C 2.527 180.077 177.584 -0.056 0.000 1.181 79 A CA 2.047 54.043 52.037 -0.068 0.000 0.627 79 A CB -0.687 18.286 19.000 -0.044 0.000 0.818 79 A HN 0.538 nan 8.150 nan 0.000 0.445 80 V N -5.344 114.542 119.914 -0.048 0.000 3.621 80 V HA 0.630 4.789 4.120 0.064 0.000 0.263 80 V C 1.769 177.830 176.094 -0.056 0.000 1.272 80 V CA 1.086 63.358 62.300 -0.047 0.000 1.080 80 V CB 0.019 31.815 31.823 -0.045 0.000 0.816 80 V HN 0.497 nan 8.190 nan 0.000 0.451 81 A N -0.125 122.648 122.820 -0.080 0.000 2.287 81 A HA 0.391 4.749 4.320 0.064 0.000 0.214 81 A C 1.656 179.145 177.584 -0.157 0.000 1.228 81 A CA 0.676 52.637 52.037 -0.126 0.000 0.939 81 A CB 0.026 18.918 19.000 -0.180 0.000 0.992 81 A HN 0.407 nan 8.150 nan 0.000 0.502 82 L N 1.030 122.179 121.223 -0.124 0.000 1.963 82 L HA -0.242 4.136 4.340 0.064 0.000 0.220 82 L C 2.150 178.960 176.870 -0.100 0.000 1.076 82 L CA 2.960 57.728 54.840 -0.121 0.000 0.772 82 L CB -0.738 41.263 42.059 -0.095 0.000 0.892 82 L HN 0.607 nan 8.230 nan 0.000 0.435 83 E N -0.816 119.344 120.200 -0.067 0.000 2.070 83 E HA -0.331 4.057 4.350 0.064 0.000 0.197 83 E C 2.164 178.753 176.600 -0.018 0.000 1.004 83 E CA 1.762 58.139 56.400 -0.038 0.000 0.805 83 E CB -0.280 29.405 29.700 -0.024 0.000 0.744 83 E HN 0.718 nan 8.360 nan 0.000 0.451 84 E N 0.212 120.407 120.200 -0.009 0.000 2.051 84 E HA -0.197 4.192 4.350 0.064 0.000 0.192 84 E C 2.215 178.859 176.600 0.073 0.000 0.991 84 E CA 1.365 57.802 56.400 0.063 0.000 0.799 84 E CB -0.128 29.642 29.700 0.116 0.000 0.748 84 E HN 0.378 nan 8.360 nan 0.000 0.449 85 I N 0.705 121.194 120.570 -0.135 0.000 2.252 85 I HA -0.228 3.980 4.170 0.064 0.000 0.245 85 I C 2.690 178.739 176.117 -0.113 0.000 1.102 85 I CA 1.138 62.245 61.300 -0.323 0.000 1.385 85 I CB -0.255 37.332 38.000 -0.688 0.000 1.064 85 I HN 0.106 nan 8.210 nan 0.000 0.414 86 K N 1.597 121.942 120.400 -0.091 0.000 2.063 86 K HA -0.180 4.179 4.320 0.064 0.000 0.208 86 K C 2.141 178.743 176.600 0.003 0.000 1.048 86 K CA 1.658 57.915 56.287 -0.050 0.000 0.928 86 K CB -0.155 32.317 32.500 -0.046 0.000 0.713 86 K HN 0.272 nan 8.250 nan 0.000 0.442 87 A N 0.421 123.259 122.820 0.029 0.000 1.969 87 A HA -0.014 4.344 4.320 0.064 0.000 0.218 87 A C 2.230 179.863 177.584 0.082 0.000 1.169 87 A CA 1.689 53.758 52.037 0.052 0.000 0.635 87 A CB -0.638 18.395 19.000 0.054 0.000 0.810 87 A HN 0.482 nan 8.150 nan 0.000 0.445 88 A N -0.759 122.145 122.820 0.139 0.000 1.975 88 A HA 0.389 4.747 4.320 0.064 0.000 0.215 88 A C 1.004 178.684 177.584 0.159 0.000 1.170 88 A CA 0.184 52.336 52.037 0.191 0.000 0.656 88 A CB -0.220 19.017 19.000 0.394 0.000 0.821 88 A HN 0.406 nan 8.150 nan 0.000 0.449 89 L N -0.436 120.864 121.223 0.130 0.000 2.357 89 L HA 0.279 4.657 4.340 0.064 0.000 0.273 89 L C -1.733 175.149 176.870 0.019 0.000 1.080 89 L CA -1.700 53.187 54.840 0.078 0.000 0.803 89 L CB 0.894 42.982 42.059 0.049 0.000 1.174 89 L HN 0.044 nan 8.230 nan 0.000 0.443 90 P HA 0.074 nan 4.420 nan 0.000 0.236 90 P C -0.024 177.234 177.300 -0.070 0.000 1.177 90 P CA 0.541 63.633 63.100 -0.014 0.000 0.773 90 P CB 0.170 31.869 31.700 -0.001 0.000 0.878 91 I N -4.388 116.126 120.570 -0.093 0.000 2.676 91 I HA 0.593 4.802 4.170 0.064 0.000 0.309 91 I C -2.715 173.254 176.117 -0.247 0.000 0.990 91 I CA -3.399 57.800 61.300 -0.168 0.000 1.168 91 I CB 0.975 38.910 38.000 -0.109 0.000 1.343 91 I HN -0.399 nan 8.210 nan 0.000 0.482 92 P HA 0.157 nan 4.420 nan 0.000 0.268 92 P C -0.996 176.190 177.300 -0.190 0.000 1.205 92 P CA -0.074 62.784 63.100 -0.404 0.000 0.771 92 P CB 0.812 32.209 31.700 -0.505 0.000 0.858 93 V N 4.059 123.893 119.914 -0.133 0.000 2.443 93 V HA 0.258 4.416 4.120 0.064 0.000 0.293 93 V C -0.177 175.873 176.094 -0.073 0.000 1.021 93 V CA -0.600 61.638 62.300 -0.103 0.000 0.848 93 V CB 2.130 33.885 31.823 -0.115 0.000 0.998 93 V HN 0.190 nan 8.190 nan 0.000 0.424 94 V N 4.045 123.922 119.914 -0.061 0.000 2.384 94 V HA 0.764 4.922 4.120 0.064 0.000 0.287 94 V C 0.803 176.869 176.094 -0.047 0.000 1.020 94 V CA -0.217 62.059 62.300 -0.040 0.000 0.850 94 V CB 1.605 33.418 31.823 -0.016 0.000 0.987 94 V HN 0.919 nan 8.190 nan 0.000 0.436 95 G N 2.106 110.876 108.800 -0.050 0.000 2.462 95 G HA2 0.507 4.505 3.960 0.064 0.000 0.319 95 G HA3 0.507 4.505 3.960 0.064 0.000 0.319 95 G C 0.635 175.510 174.900 -0.042 0.000 1.171 95 G CA 0.019 45.085 45.100 -0.057 0.000 0.920 95 G HN 0.935 nan 8.290 nan 0.000 0.499 96 V N -1.139 118.751 119.914 -0.039 0.000 3.578 96 V HA 0.287 4.445 4.120 0.064 0.000 0.290 96 V C 1.926 178.010 176.094 -0.017 0.000 1.376 96 V CA 0.240 62.535 62.300 -0.010 0.000 1.083 96 V CB -0.720 31.114 31.823 0.019 0.000 0.911 96 V HN 0.644 nan 8.190 nan 0.000 0.433 97 I N 0.230 120.729 120.570 -0.119 0.000 2.235 97 I HA -0.101 4.107 4.170 0.064 0.000 0.241 97 I C 2.500 178.491 176.117 -0.209 0.000 1.085 97 I CA 1.644 62.754 61.300 -0.316 0.000 1.378 97 I CB -0.211 37.452 38.000 -0.561 0.000 1.076 97 I HN 0.242 nan 8.210 nan 0.000 0.415 98 L N 0.620 121.758 121.223 -0.142 0.000 2.079 98 L HA -0.149 4.229 4.340 0.064 0.000 0.210 98 L C -0.324 176.541 176.870 -0.008 0.000 1.081 98 L CA 1.645 56.441 54.840 -0.072 0.000 0.752 98 L CB -1.828 40.193 42.059 -0.063 0.000 0.896 98 L HN 0.188 nan 8.230 nan 0.000 0.433 99 P HA -0.118 nan 4.420 nan 0.000 0.217 99 P C 1.536 178.874 177.300 0.064 0.000 1.150 99 P CA 1.590 64.708 63.100 0.030 0.000 0.832 99 P CB -0.111 31.605 31.700 0.027 0.000 0.787 100 G N -0.149 108.716 108.800 0.108 0.000 2.403 100 G HA2 -0.154 3.844 3.960 0.064 0.000 0.216 100 G HA3 -0.154 3.844 3.960 0.064 0.000 0.216 100 G C 1.601 176.611 174.900 0.184 0.000 1.154 100 G CA 0.757 45.958 45.100 0.168 0.000 0.784 100 G HN 0.282 nan 8.290 nan 0.000 0.538 101 A N 0.984 123.922 122.820 0.197 0.000 1.898 101 A HA 0.035 4.393 4.320 0.064 0.000 0.216 101 A C 2.427 180.064 177.584 0.090 0.000 1.181 101 A CA 1.416 53.553 52.037 0.168 0.000 0.620 101 A CB -0.343 18.724 19.000 0.112 0.000 0.819 101 A HN 0.327 nan 8.150 nan 0.000 0.442 102 R N -0.483 120.054 120.500 0.061 0.000 2.081 102 R HA -0.092 4.286 4.340 0.064 0.000 0.235 102 R C 2.490 178.816 176.300 0.043 0.000 1.131 102 R CA 1.229 57.353 56.100 0.041 0.000 0.960 102 R CB -0.486 29.830 30.300 0.027 0.000 0.856 102 R HN 0.512 nan 8.270 nan 0.000 0.436 103 A N 1.376 124.227 122.820 0.051 0.000 1.877 103 A HA -0.101 4.257 4.320 0.064 0.000 0.216 103 A C 2.402 180.012 177.584 0.043 0.000 1.186 103 A CA 1.665 53.729 52.037 0.045 0.000 0.620 103 A CB -0.632 18.397 19.000 0.048 0.000 0.822 103 A HN 0.392 nan 8.150 nan 0.000 0.443 104 A N -0.570 122.281 122.820 0.052 0.000 1.902 104 A HA -0.021 4.337 4.320 0.064 0.000 0.217 104 A C 2.202 179.810 177.584 0.039 0.000 1.181 104 A CA 1.788 53.851 52.037 0.043 0.000 0.623 104 A CB -0.997 18.031 19.000 0.047 0.000 0.818 104 A HN 0.417 nan 8.150 nan 0.000 0.443 105 V N 0.148 120.087 119.914 0.043 0.000 2.469 105 V HA -0.283 3.875 4.120 0.064 0.000 0.251 105 V C 2.396 178.508 176.094 0.029 0.000 1.064 105 V CA 2.404 64.725 62.300 0.036 0.000 1.066 105 V CB -0.655 31.189 31.823 0.035 0.000 0.667 105 V HN 0.574 nan 8.190 nan 0.000 0.461 106 K N 0.088 120.505 120.400 0.029 0.000 2.167 106 K HA -0.055 4.303 4.320 0.064 0.000 0.203 106 K C 1.986 178.600 176.600 0.024 0.000 1.052 106 K CA 1.467 57.769 56.287 0.024 0.000 0.956 106 K CB -0.189 32.326 32.500 0.024 0.000 0.735 106 K HN 0.560 nan 8.250 nan 0.000 0.451 107 V N -1.525 118.404 119.914 0.026 0.000 3.052 107 V HA 0.002 4.160 4.120 0.064 0.000 0.254 107 V C 1.073 177.184 176.094 0.027 0.000 1.100 107 V CA 0.381 62.697 62.300 0.026 0.000 1.112 107 V CB -0.096 31.743 31.823 0.027 0.000 0.738 107 V HN 0.069 nan 8.190 nan 0.000 0.469 108 T N 1.026 115.597 114.554 0.028 0.000 2.928 108 T HA 0.193 4.581 4.350 0.064 0.000 0.305 108 T C 0.873 175.588 174.700 0.025 0.000 1.035 108 T CA 0.100 62.217 62.100 0.028 0.000 1.145 108 T CB 0.570 69.455 68.868 0.028 0.000 0.963 108 T HN 0.429 nan 8.240 nan 0.000 0.545 109 K N 3.130 123.545 120.400 0.026 0.000 2.367 109 K HA 0.087 4.445 4.320 0.064 0.000 0.198 109 K C 1.517 178.127 176.600 0.017 0.000 1.132 109 K CA 0.504 56.803 56.287 0.020 0.000 0.941 109 K CB -0.074 32.438 32.500 0.020 0.000 1.052 109 K HN 0.738 nan 8.250 nan 0.000 0.507 110 N N 1.076 119.787 118.700 0.020 0.000 2.270 110 N HA -0.020 4.758 4.740 0.064 0.000 0.198 110 N C -0.313 175.207 175.510 0.017 0.000 1.117 110 N CA -0.007 53.052 53.050 0.015 0.000 0.845 110 N CB -0.224 38.271 38.487 0.013 0.000 0.980 110 N HN -0.079 nan 8.380 nan 0.000 0.486 111 N N -0.012 118.699 118.700 0.020 0.000 2.725 111 N HA -0.185 4.593 4.740 0.064 0.000 0.249 111 N C -1.206 174.316 175.510 0.021 0.000 1.103 111 N CA 0.780 53.842 53.050 0.020 0.000 0.707 111 N CB -1.121 37.376 38.487 0.016 0.000 1.043 111 N HN 0.616 nan 8.380 nan 0.000 0.553 112 K N 0.666 121.081 120.400 0.024 0.000 2.527 112 K HA 0.470 4.828 4.320 0.064 0.000 0.240 112 K C -0.096 176.520 176.600 0.027 0.000 0.989 112 K CA -0.246 56.056 56.287 0.025 0.000 0.985 112 K CB 1.212 33.729 32.500 0.028 0.000 1.221 112 K HN 0.113 nan 8.250 nan 0.000 0.458 113 I N 1.665 122.248 120.570 0.022 0.000 2.404 113 I HA 0.352 4.560 4.170 0.064 0.000 0.293 113 I C 0.616 176.736 176.117 0.006 0.000 0.992 113 I CA -0.778 60.532 61.300 0.016 0.000 1.149 113 I CB 1.961 39.972 38.000 0.018 0.000 1.315 113 I HN 0.547 nan 8.210 nan 0.000 0.446 114 G N 4.688 113.485 108.800 -0.005 0.000 2.461 114 G HA2 0.698 4.697 3.960 0.064 0.000 0.329 114 G HA3 0.698 4.697 3.960 0.064 0.000 0.329 114 G C -1.144 173.723 174.900 -0.055 0.000 1.170 114 G CA -0.440 44.651 45.100 -0.016 0.000 0.935 114 G HN 0.358 nan 8.290 nan 0.000 0.492 115 V N 1.385 121.257 119.914 -0.071 0.000 2.610 115 V HA 0.348 4.506 4.120 0.064 0.000 0.298 115 V C -0.266 175.774 176.094 -0.090 0.000 1.067 115 V CA -0.531 61.673 62.300 -0.159 0.000 0.894 115 V CB 1.304 32.988 31.823 -0.232 0.000 1.015 115 V HN 0.814 nan 8.190 nan 0.000 0.432 116 I N 1.845 122.391 120.570 -0.041 0.000 2.493 116 I HA 1.077 5.285 4.170 0.064 0.000 0.298 116 I C 0.357 176.552 176.117 0.129 0.000 0.998 116 I CA -0.340 61.006 61.300 0.077 0.000 1.137 116 I CB 1.985 40.086 38.000 0.167 0.000 1.310 116 I HN 0.695 nan 8.210 nan 0.000 0.445 117 G N 2.841 111.719 108.800 0.130 0.000 2.554 117 G HA2 0.497 4.495 3.960 0.064 0.000 0.306 117 G HA3 0.497 4.495 3.960 0.064 0.000 0.306 117 G C -0.695 174.232 174.900 0.046 0.000 1.320 117 G CA -0.195 44.911 45.100 0.010 0.000 0.800 117 G HN 0.849 nan 8.290 nan 0.000 0.481 118 T N -0.998 113.551 114.554 -0.008 0.000 2.766 118 T HA 0.339 4.727 4.350 0.064 0.000 0.295 118 T C 1.731 176.439 174.700 0.014 0.000 1.024 118 T CA -0.227 61.884 62.100 0.017 0.000 1.018 118 T CB 0.756 69.632 68.868 0.013 0.000 1.002 118 T HN 0.386 nan 8.240 nan 0.000 0.532 119 L N 0.963 122.190 121.223 0.008 0.000 2.079 119 L HA 0.050 4.429 4.340 0.064 0.000 0.210 119 L C 3.014 179.889 176.870 0.008 0.000 1.081 119 L CA 1.644 56.485 54.840 0.002 0.000 0.752 119 L CB -1.118 40.940 42.059 -0.002 0.000 0.896 119 L HN 1.008 nan 8.230 nan 0.000 0.433 120 G N -0.947 107.862 108.800 0.014 0.000 2.402 120 G HA2 -0.210 3.788 3.960 0.064 0.000 0.216 120 G HA3 -0.210 3.788 3.960 0.064 0.000 0.216 120 G C 1.587 176.498 174.900 0.019 0.000 1.162 120 G CA 1.194 46.301 45.100 0.012 0.000 0.777 120 G HN 0.285 nan 8.290 nan 0.000 0.539 121 T N 1.688 116.261 114.554 0.033 0.000 2.777 121 T HA -0.042 4.346 4.350 0.064 0.000 0.266 121 T C 2.351 177.092 174.700 0.069 0.000 1.040 121 T CA 0.775 62.908 62.100 0.056 0.000 1.141 121 T CB -0.038 68.884 68.868 0.090 0.000 0.868 121 T HN 0.084 nan 8.240 nan 0.000 0.444 122 I N 1.589 122.191 120.570 0.054 0.000 2.252 122 I HA -0.059 4.149 4.170 0.064 0.000 0.245 122 I C 2.397 178.532 176.117 0.031 0.000 1.102 122 I CA 1.255 62.584 61.300 0.048 0.000 1.385 122 I CB -1.113 36.902 38.000 0.025 0.000 1.064 122 I HN 0.277 nan 8.210 nan 0.000 0.414 123 K N 1.519 121.929 120.400 0.017 0.000 2.063 123 K HA -0.195 4.163 4.320 0.064 0.000 0.208 123 K C 2.221 178.825 176.600 0.006 0.000 1.048 123 K CA 2.087 58.379 56.287 0.007 0.000 0.928 123 K CB -0.020 32.480 32.500 -0.001 0.000 0.713 123 K HN 0.380 nan 8.250 nan 0.000 0.442 124 S N -0.221 115.484 115.700 0.007 0.000 2.481 124 S HA 0.029 4.538 4.470 0.064 0.000 0.231 124 S C 1.253 175.855 174.600 0.004 0.000 0.996 124 S CA 0.802 59.001 58.200 -0.001 0.000 0.942 124 S CB -0.194 62.999 63.200 -0.011 0.000 0.768 124 S HN 0.534 nan 8.310 nan 0.000 0.520 125 A N 0.270 123.104 122.820 0.023 0.000 2.861 125 A HA -0.238 4.120 4.320 0.064 0.000 0.261 125 A C 1.758 179.358 177.584 0.027 0.000 1.351 125 A CA 1.136 53.194 52.037 0.034 0.000 0.904 125 A CB -2.805 16.207 19.000 0.020 0.000 1.076 125 A HN 0.686 nan 8.150 nan 0.000 0.729 126 S N -1.722 113.978 115.700 -0.000 0.000 2.365 126 S HA -0.247 4.262 4.470 0.064 0.000 0.225 126 S C 1.512 176.052 174.600 -0.099 0.000 1.039 126 S CA 1.949 60.102 58.200 -0.079 0.000 1.033 126 S CB -0.471 62.636 63.200 -0.155 0.000 0.887 126 S HN 0.762 nan 8.310 nan 0.000 0.447 127 Y N 1.471 121.768 120.300 -0.006 0.000 2.200 127 Y HA -0.102 4.485 4.550 0.063 0.000 0.290 127 Y C 2.727 178.627 175.900 0.001 0.000 1.137 127 Y CA 1.482 59.581 58.100 -0.002 0.000 1.163 127 Y CB -0.223 38.238 38.460 0.001 0.000 0.988 127 Y HN 0.319 nan 8.280 nan 0.000 0.518 128 E N 0.632 120.928 120.200 0.160 0.000 2.058 128 E HA -0.231 4.157 4.350 0.064 0.000 0.194 128 E C 2.045 178.679 176.600 0.055 0.000 0.997 128 E CA 1.739 58.194 56.400 0.091 0.000 0.801 128 E CB -0.320 29.418 29.700 0.063 0.000 0.746 128 E HN 0.484 nan 8.360 nan 0.000 0.450 129 I N 0.968 121.557 120.570 0.032 0.000 2.179 129 I HA -0.280 3.928 4.170 0.064 0.000 0.242 129 I C 2.642 178.761 176.117 0.003 0.000 1.088 129 I CA 1.090 62.395 61.300 0.008 0.000 1.357 129 I CB -0.401 37.593 38.000 -0.010 0.000 1.051 129 I HN 0.208 nan 8.210 nan 0.000 0.409 130 A N 1.101 123.916 122.820 -0.009 0.000 1.877 130 A HA -0.174 4.184 4.320 0.064 0.000 0.216 130 A C 2.289 179.885 177.584 0.020 0.000 1.186 130 A CA 1.540 53.568 52.037 -0.015 0.000 0.620 130 A CB -0.840 18.123 19.000 -0.062 0.000 0.822 130 A HN 0.381 nan 8.150 nan 0.000 0.443 131 I N -0.441 120.162 120.570 0.055 0.000 2.226 131 I HA -0.244 3.964 4.170 0.064 0.000 0.245 131 I C 2.232 178.370 176.117 0.036 0.000 1.100 131 I CA 1.225 62.559 61.300 0.058 0.000 1.374 131 I CB -0.240 37.807 38.000 0.079 0.000 1.057 131 I HN 0.192 nan 8.210 nan 0.000 0.413 132 K N 0.748 121.166 120.400 0.030 0.000 2.148 132 K HA -0.103 4.255 4.320 0.064 0.000 0.204 132 K C 2.191 178.799 176.600 0.014 0.000 1.050 132 K CA 1.698 57.997 56.287 0.021 0.000 0.942 132 K CB -0.558 31.953 32.500 0.018 0.000 0.724 132 K HN 0.428 nan 8.250 nan 0.000 0.446 133 S N 0.529 116.234 115.700 0.010 0.000 2.515 133 S HA -0.023 4.485 4.470 0.064 0.000 0.231 133 S C 1.629 176.232 174.600 0.005 0.000 0.987 133 S CA 0.748 58.951 58.200 0.004 0.000 0.936 133 S CB 0.076 63.274 63.200 -0.003 0.000 0.766 133 S HN 0.270 nan 8.310 nan 0.000 0.528 134 K N 0.687 121.093 120.400 0.011 0.000 2.273 134 K HA 0.470 4.828 4.320 0.064 0.000 0.206 134 K C 0.296 176.904 176.600 0.013 0.000 1.072 134 K CA 0.686 56.980 56.287 0.012 0.000 0.953 134 K CB 0.479 32.989 32.500 0.016 0.000 1.043 134 K HN 0.271 nan 8.250 nan 0.000 0.477 135 A N 1.695 124.526 122.820 0.017 0.000 2.876 135 A HA 0.347 4.705 4.320 0.064 0.000 0.309 135 A C -2.509 175.085 177.584 0.017 0.000 1.168 135 A CA -1.072 50.975 52.037 0.017 0.000 0.762 135 A CB 0.712 19.723 19.000 0.019 0.000 1.262 135 A HN -0.081 nan 8.150 nan 0.000 0.435 136 P HA -0.210 nan 4.420 nan 0.000 0.218 136 P C 1.701 179.010 177.300 0.014 0.000 1.146 136 P CA 1.991 65.099 63.100 0.014 0.000 0.813 136 P CB 0.334 32.041 31.700 0.011 0.000 0.778 137 A N -0.935 121.893 122.820 0.013 0.000 2.067 137 A HA -0.082 4.276 4.320 0.064 0.000 0.219 137 A C 1.185 178.777 177.584 0.015 0.000 1.158 137 A CA 0.513 52.557 52.037 0.013 0.000 0.661 137 A CB -1.190 17.817 19.000 0.011 0.000 0.801 137 A HN 0.147 nan 8.150 nan 0.000 0.452 138 I N 0.912 121.493 120.570 0.018 0.000 2.618 138 I HA 0.056 4.264 4.170 0.064 0.000 0.284 138 I C 0.345 176.475 176.117 0.021 0.000 1.146 138 I CA -0.163 61.149 61.300 0.021 0.000 1.425 138 I CB 0.739 38.754 38.000 0.025 0.000 1.383 138 I HN 0.238 nan 8.210 nan 0.000 0.562 139 E N 6.850 127.062 120.200 0.019 0.000 2.152 139 E HA 0.271 4.659 4.350 0.064 0.000 0.285 139 E C -1.268 175.344 176.600 0.020 0.000 1.043 139 E CA -0.386 56.026 56.400 0.018 0.000 0.839 139 E CB 0.859 30.568 29.700 0.016 0.000 1.069 139 E HN 0.308 nan 8.360 nan 0.000 0.399 140 V N 5.012 124.939 119.914 0.022 0.000 2.394 140 V HA 0.358 4.517 4.120 0.064 0.000 0.282 140 V C -0.030 176.075 176.094 0.018 0.000 1.031 140 V CA -0.659 61.656 62.300 0.024 0.000 0.881 140 V CB 1.726 33.571 31.823 0.036 0.000 0.982 140 V HN 0.753 nan 8.190 nan 0.000 0.451 141 T N 3.819 118.380 114.554 0.012 0.000 2.772 141 T HA 0.416 4.804 4.350 0.064 0.000 0.288 141 T C -0.021 174.680 174.700 0.000 0.000 0.994 141 T CA -0.258 61.846 62.100 0.007 0.000 0.951 141 T CB 1.085 69.957 68.868 0.007 0.000 0.933 141 T HN 0.631 nan 8.240 nan 0.000 0.447 142 S N 2.913 118.615 115.700 0.003 0.000 2.472 142 S HA 0.750 5.258 4.470 0.064 0.000 0.303 142 S C -0.972 173.623 174.600 -0.008 0.000 1.099 142 S CA -0.745 57.454 58.200 -0.001 0.000 1.077 142 S CB 1.210 64.421 63.200 0.018 0.000 1.031 142 S HN 0.582 nan 8.310 nan 0.000 0.487 143 L N 2.765 123.978 121.223 -0.017 0.000 2.470 143 L HA 0.791 5.169 4.340 0.064 0.000 0.268 143 L C -0.599 176.245 176.870 -0.045 0.000 0.964 143 L CA -0.388 54.432 54.840 -0.032 0.000 0.839 143 L CB 1.337 43.371 42.059 -0.042 0.000 1.276 143 L HN 0.708 nan 8.230 nan 0.000 0.403 144 A N 3.732 126.520 122.820 -0.054 0.000 2.331 144 A HA 0.593 4.951 4.320 0.064 0.000 0.283 144 A C -0.302 177.190 177.584 -0.154 0.000 1.142 144 A CA -0.312 51.688 52.037 -0.062 0.000 0.812 144 A CB 0.245 19.221 19.000 -0.040 0.000 1.074 144 A HN 0.860 nan 8.150 nan 0.000 0.497 145 C N 4.774 123.939 119.300 -0.225 0.000 3.169 145 C HA 0.323 4.821 4.460 0.064 0.000 0.232 145 C C -1.093 173.685 174.990 -0.352 0.000 1.316 145 C CA -0.738 57.950 59.018 -0.551 0.000 1.545 145 C CB 0.027 26.911 27.740 -1.426 0.000 1.785 145 C HN 0.806 nan 8.230 nan 0.000 0.454 146 P HA -0.170 nan 4.420 nan 0.000 0.220 146 P C 1.079 178.372 177.300 -0.011 0.000 1.144 146 P CA 1.440 64.508 63.100 -0.053 0.000 0.800 146 P CB 0.250 31.929 31.700 -0.035 0.000 0.772 147 K N -1.386 119.001 120.400 -0.021 0.000 2.459 147 K HA 0.097 4.455 4.320 0.064 0.000 0.193 147 K C 2.027 178.786 176.600 0.266 0.000 1.030 147 K CA 0.369 56.717 56.287 0.101 0.000 1.026 147 K CB -0.212 32.354 32.500 0.110 0.000 0.809 147 K HN 0.287 nan 8.250 nan 0.000 0.504 148 F N 0.256 120.170 119.950 -0.061 0.000 2.128 148 F HA -0.185 4.380 4.527 0.063 0.000 0.295 148 F C 2.316 178.112 175.800 -0.007 0.000 1.100 148 F CA 0.222 58.160 58.000 -0.104 0.000 1.260 148 F CB -0.111 38.657 39.000 -0.387 0.000 1.009 148 F HN -0.232 nan 8.300 nan 0.000 0.476 149 V N 0.832 120.879 119.914 0.222 0.000 2.287 149 V HA -0.219 3.939 4.120 0.064 0.000 0.248 149 V C -0.689 175.407 176.094 0.002 0.000 1.053 149 V CA 2.028 64.319 62.300 -0.016 0.000 1.027 149 V CB -1.694 29.993 31.823 -0.226 0.000 0.646 149 V HN 0.151 nan 8.190 nan 0.000 0.447 150 P HA -0.171 nan 4.420 nan 0.000 0.215 150 P C 1.868 179.202 177.300 0.057 0.000 1.153 150 P CA 1.567 64.694 63.100 0.044 0.000 0.853 150 P CB -0.027 31.701 31.700 0.047 0.000 0.788 151 I N -1.456 119.152 120.570 0.064 0.000 2.830 151 I HA -0.141 4.067 4.170 0.064 0.000 0.263 151 I C 1.619 177.790 176.117 0.090 0.000 1.230 151 I CA 0.922 62.252 61.300 0.051 0.000 1.480 151 I CB 0.079 38.091 38.000 0.019 0.000 1.095 151 I HN -0.219 nan 8.210 nan 0.000 0.455 152 V N 0.469 120.452 119.914 0.115 0.000 2.379 152 V HA -0.125 4.033 4.120 0.064 0.000 0.243 152 V C 2.353 178.550 176.094 0.173 0.000 1.035 152 V CA 1.377 63.778 62.300 0.169 0.000 1.035 152 V CB -0.621 31.286 31.823 0.139 0.000 0.673 152 V HN 0.341 nan 8.190 nan 0.000 0.457 153 E N 1.078 121.363 120.200 0.142 0.000 2.204 153 E HA -0.148 4.240 4.350 0.064 0.000 0.195 153 E C 2.286 178.940 176.600 0.091 0.000 0.990 153 E CA 1.595 58.069 56.400 0.124 0.000 0.821 153 E CB -0.294 29.471 29.700 0.108 0.000 0.750 153 E HN 0.733 nan 8.360 nan 0.000 0.477 154 S N 0.148 115.892 115.700 0.074 0.000 2.631 154 S HA -0.026 4.483 4.470 0.064 0.000 0.217 154 S C 0.650 175.265 174.600 0.025 0.000 0.958 154 S CA 0.286 58.512 58.200 0.044 0.000 0.920 154 S CB -0.562 62.655 63.200 0.029 0.000 0.776 154 S HN 0.372 nan 8.310 nan 0.000 0.517 155 N N 0.927 119.661 118.700 0.058 0.000 2.738 155 N HA -0.196 4.582 4.740 0.064 0.000 0.249 155 N C -0.261 175.150 175.510 -0.166 0.000 1.047 155 N CA 0.652 53.702 53.050 0.000 0.000 0.707 155 N CB -0.889 37.585 38.487 -0.022 0.000 0.937 155 N HN 0.712 nan 8.380 nan 0.000 0.545 156 Q N -0.484 119.244 119.800 -0.121 0.000 2.110 156 Q HA 0.046 4.424 4.340 0.064 0.000 0.232 156 Q C 0.407 176.307 176.000 -0.166 0.000 0.810 156 Q CA -0.320 55.381 55.803 -0.170 0.000 1.083 156 Q CB 0.126 28.818 28.738 -0.076 0.000 1.193 156 Q HN 0.668 nan 8.270 nan 0.000 0.471 157 Y N -1.105 119.149 120.300 -0.077 0.000 2.716 157 Y HA 0.018 4.607 4.550 0.064 0.000 0.302 157 Y C 1.364 177.211 175.900 -0.088 0.000 1.160 157 Y CA 0.460 58.496 58.100 -0.108 0.000 1.362 157 Y CB -0.153 38.221 38.460 -0.143 0.000 0.988 157 Y HN -0.073 nan 8.280 nan 0.000 0.546 158 R N 0.382 120.752 120.500 -0.218 0.000 2.476 158 R HA 0.168 4.546 4.340 0.064 0.000 0.276 158 R C 0.746 176.984 176.300 -0.103 0.000 0.941 158 R CA 0.416 56.446 56.100 -0.116 0.000 1.088 158 R CB 0.405 30.611 30.300 -0.157 0.000 1.216 158 R HN 0.374 nan 8.270 nan 0.000 0.533 159 S N -0.118 115.512 115.700 -0.118 0.000 2.617 159 S HA 0.014 4.522 4.470 0.064 0.000 0.259 159 S C 1.443 176.005 174.600 -0.063 0.000 1.301 159 S CA -0.109 58.039 58.200 -0.086 0.000 0.984 159 S CB 1.513 64.662 63.200 -0.085 0.000 0.954 159 S HN 0.184 nan 8.310 nan 0.000 0.572 160 S N 0.254 115.924 115.700 -0.050 0.000 2.406 160 S HA -0.090 4.418 4.470 0.064 0.000 0.228 160 S C 1.746 176.323 174.600 -0.039 0.000 1.020 160 S CA 0.895 59.071 58.200 -0.040 0.000 0.965 160 S CB -1.087 62.094 63.200 -0.032 0.000 0.798 160 S HN 0.579 nan 8.310 nan 0.000 0.488 161 V N 2.523 122.414 119.914 -0.039 0.000 2.392 161 V HA -0.162 3.996 4.120 0.064 0.000 0.249 161 V C 3.108 179.177 176.094 -0.041 0.000 1.059 161 V CA 1.767 64.048 62.300 -0.032 0.000 1.051 161 V CB -1.474 30.332 31.823 -0.027 0.000 0.658 161 V HN 0.680 nan 8.190 nan 0.000 0.455 162 A N -0.368 122.416 122.820 -0.060 0.000 1.897 162 A HA -0.183 4.175 4.320 0.064 0.000 0.215 162 A C 2.283 179.798 177.584 -0.115 0.000 1.181 162 A CA 1.646 53.626 52.037 -0.096 0.000 0.620 162 A CB -0.383 18.559 19.000 -0.097 0.000 0.821 162 A HN 0.533 nan 8.150 nan 0.000 0.443 163 K N 0.047 120.397 120.400 -0.084 0.000 2.103 163 K HA -0.148 4.210 4.320 0.064 0.000 0.207 163 K C 1.989 178.555 176.600 -0.057 0.000 1.048 163 K CA 1.653 57.895 56.287 -0.075 0.000 0.930 163 K CB -0.157 32.312 32.500 -0.052 0.000 0.716 163 K HN 0.443 nan 8.250 nan 0.000 0.444 164 K N 0.633 121.010 120.400 -0.039 0.000 2.062 164 K HA -0.023 4.335 4.320 0.064 0.000 0.205 164 K C 2.150 178.747 176.600 -0.004 0.000 1.051 164 K CA 0.983 57.259 56.287 -0.018 0.000 0.941 164 K CB -0.077 32.416 32.500 -0.012 0.000 0.719 164 K HN 0.086 nan 8.250 nan 0.000 0.440 165 I N 0.920 121.486 120.570 -0.007 0.000 2.179 165 I HA -0.278 3.930 4.170 0.064 0.000 0.242 165 I C 2.260 178.434 176.117 0.094 0.000 1.088 165 I CA 1.138 62.465 61.300 0.045 0.000 1.357 165 I CB -0.322 37.706 38.000 0.047 0.000 1.051 165 I HN -0.073 nan 8.210 nan 0.000 0.409 166 V N 1.094 120.977 119.914 -0.052 0.000 2.295 166 V HA -0.300 3.858 4.120 0.064 0.000 0.246 166 V C 2.729 178.852 176.094 0.048 0.000 1.049 166 V CA 2.017 64.271 62.300 -0.076 0.000 1.024 166 V CB -1.071 30.565 31.823 -0.312 0.000 0.648 166 V HN 0.498 nan 8.190 nan 0.000 0.447 167 A N -0.279 122.543 122.820 0.004 0.000 1.877 167 A HA -0.249 4.109 4.320 0.064 0.000 0.216 167 A C 2.188 179.792 177.584 0.033 0.000 1.186 167 A CA 1.968 54.012 52.037 0.013 0.000 0.620 167 A CB -0.472 18.526 19.000 -0.003 0.000 0.822 167 A HN 0.640 nan 8.150 nan 0.000 0.443 168 E N -0.904 119.320 120.200 0.039 0.000 2.051 168 E HA -0.130 4.259 4.350 0.064 0.000 0.192 168 E C 2.139 178.765 176.600 0.044 0.000 0.991 168 E CA 1.608 58.030 56.400 0.036 0.000 0.799 168 E CB -0.411 29.309 29.700 0.033 0.000 0.748 168 E HN 0.591 nan 8.360 nan 0.000 0.449 169 T N 1.927 116.530 114.554 0.082 0.000 2.708 169 T HA -0.093 4.295 4.350 0.064 0.000 0.266 169 T C 1.851 176.571 174.700 0.033 0.000 1.037 169 T CA 0.854 62.984 62.100 0.050 0.000 1.146 169 T CB -0.155 68.756 68.868 0.072 0.000 0.865 169 T HN 0.091 nan 8.240 nan 0.000 0.435 170 L N 1.347 122.622 121.223 0.086 0.000 2.610 170 L HA 0.044 4.422 4.340 0.064 0.000 0.232 170 L C 2.565 179.453 176.870 0.030 0.000 1.149 170 L CA 0.345 55.220 54.840 0.057 0.000 0.872 170 L CB -0.485 41.623 42.059 0.082 0.000 0.992 170 L HN 0.216 nan 8.230 nan 0.000 0.447 171 Q N 1.335 121.150 119.800 0.025 0.000 2.181 171 Q HA -0.172 4.206 4.340 0.064 0.000 0.205 171 Q C 2.217 178.225 176.000 0.012 0.000 0.980 171 Q CA 1.857 57.671 55.803 0.017 0.000 0.862 171 Q CB -0.159 28.587 28.738 0.015 0.000 0.905 171 Q HN 0.453 nan 8.270 nan 0.000 0.429 172 A N -0.599 122.225 122.820 0.007 0.000 2.178 172 A HA -0.057 4.301 4.320 0.064 0.000 0.218 172 A C 1.637 179.224 177.584 0.006 0.000 1.157 172 A CA 1.063 53.101 52.037 0.002 0.000 0.689 172 A CB -0.340 18.655 19.000 -0.008 0.000 0.787 172 A HN 0.446 nan 8.150 nan 0.000 0.465 173 L N -1.450 119.780 121.223 0.011 0.000 2.638 173 L HA 0.017 4.395 4.340 0.064 0.000 0.232 173 L C 2.081 178.965 176.870 0.023 0.000 1.099 173 L CA -0.038 54.811 54.840 0.015 0.000 0.883 173 L CB -0.186 41.882 42.059 0.015 0.000 1.136 173 L HN 0.243 nan 8.230 nan 0.000 0.492 174 Q N 0.803 120.617 119.800 0.024 0.000 2.181 174 Q HA -0.113 4.265 4.340 0.064 0.000 0.205 174 Q C 1.834 177.856 176.000 0.036 0.000 0.980 174 Q CA 1.352 57.174 55.803 0.032 0.000 0.862 174 Q CB -0.038 28.716 28.738 0.026 0.000 0.905 174 Q HN 0.540 nan 8.270 nan 0.000 0.429 175 L N 0.473 121.712 121.223 0.027 0.000 2.653 175 L HA 0.063 4.441 4.340 0.064 0.000 0.231 175 L C 1.529 178.413 176.870 0.023 0.000 1.153 175 L CA -0.093 54.761 54.840 0.024 0.000 0.933 175 L CB 0.111 42.179 42.059 0.016 0.000 1.175 175 L HN -0.061 nan 8.230 nan 0.000 0.473 176 K N 0.477 120.894 120.400 0.028 0.000 2.262 176 K HA 0.197 4.556 4.320 0.064 0.000 0.200 176 K C 1.383 178.003 176.600 0.033 0.000 1.049 176 K CA 0.829 57.132 56.287 0.026 0.000 0.979 176 K CB 0.017 32.532 32.500 0.025 0.000 0.773 176 K HN 0.249 nan 8.250 nan 0.000 0.474 177 G N 2.360 111.190 108.800 0.050 0.000 2.198 177 G HA2 -0.244 3.754 3.960 0.064 0.000 0.257 177 G HA3 -0.244 3.754 3.960 0.064 0.000 0.257 177 G C -0.031 174.914 174.900 0.075 0.000 1.042 177 G CA 0.014 45.149 45.100 0.058 0.000 0.791 177 G HN 0.170 nan 8.290 nan 0.000 0.502 178 L N 0.134 121.408 121.223 0.085 0.000 2.461 178 L HA 0.343 4.721 4.340 0.064 0.000 0.272 178 L C 1.414 178.355 176.870 0.119 0.000 1.197 178 L CA 0.302 55.187 54.840 0.074 0.000 0.836 178 L CB 0.502 42.590 42.059 0.049 0.000 1.105 178 L HN 0.386 nan 8.230 nan 0.000 0.477 179 D N -1.186 119.270 120.400 0.094 0.000 2.433 179 D HA 0.047 4.726 4.640 0.064 0.000 0.211 179 D C 0.027 176.369 176.300 0.070 0.000 1.114 179 D CA -0.006 54.068 54.000 0.123 0.000 0.837 179 D CB 0.656 41.514 40.800 0.095 0.000 0.984 179 D HN 0.428 nan 8.370 nan 0.000 0.505 180 T N 0.695 115.276 114.554 0.045 0.000 2.971 180 T HA 0.486 4.874 4.350 0.064 0.000 0.304 180 T C -1.600 173.106 174.700 0.010 0.000 1.038 180 T CA -0.651 61.464 62.100 0.025 0.000 1.007 180 T CB 2.082 70.965 68.868 0.025 0.000 1.055 180 T HN 0.062 nan 8.240 nan 0.000 0.451 181 L N 4.162 125.386 121.223 0.001 0.000 2.404 181 L HA 0.656 5.034 4.340 0.064 0.000 0.272 181 L C -1.199 175.659 176.870 -0.020 0.000 0.980 181 L CA -0.622 54.212 54.840 -0.009 0.000 0.836 181 L CB 0.951 43.010 42.059 0.001 0.000 1.238 181 L HN 0.675 nan 8.230 nan 0.000 0.408 182 I N 5.697 126.225 120.570 -0.069 0.000 2.395 182 I HA 0.194 4.402 4.170 0.064 0.000 0.289 182 I C -0.083 175.976 176.117 -0.096 0.000 1.023 182 I CA -0.376 60.853 61.300 -0.119 0.000 1.350 182 I CB 0.972 38.794 38.000 -0.297 0.000 1.409 182 I HN 0.478 nan 8.210 nan 0.000 0.507 183 L N 6.763 127.974 121.223 -0.020 0.000 2.387 183 L HA 0.226 4.604 4.340 0.064 0.000 0.267 183 L C 1.401 178.244 176.870 -0.045 0.000 1.197 183 L CA -0.204 54.684 54.840 0.079 0.000 1.070 183 L CB 0.061 42.197 42.059 0.128 0.000 1.349 183 L HN 0.821 nan 8.230 nan 0.000 0.422 184 G N 1.013 109.715 108.800 -0.164 0.000 3.234 184 G HA2 0.014 4.012 3.960 0.064 0.000 0.221 184 G HA3 0.014 4.012 3.960 0.064 0.000 0.221 184 G C 0.143 174.946 174.900 -0.162 0.000 1.229 184 G CA -0.014 44.963 45.100 -0.205 0.000 0.909 184 G HN 0.584 nan 8.290 nan 0.000 0.510 185 C N 0.624 119.680 119.300 -0.406 0.000 2.516 185 C HA 0.501 4.999 4.460 0.064 0.000 0.338 185 C C 1.860 176.651 174.990 -0.333 0.000 1.132 185 C CA 0.051 58.732 59.018 -0.560 0.000 1.310 185 C CB 0.557 27.423 27.740 -1.456 0.000 1.898 185 C HN 0.421 nan 8.230 nan 0.000 0.452 186 T N 0.981 115.465 114.554 -0.118 0.000 2.996 186 T HA -0.183 4.206 4.350 0.064 0.000 0.271 186 T C 1.089 175.729 174.700 -0.100 0.000 1.126 186 T CA 1.832 63.891 62.100 -0.069 0.000 1.103 186 T CB -0.497 68.344 68.868 -0.044 0.000 0.870 186 T HN 0.913 nan 8.240 nan 0.000 0.528 187 H N -0.437 118.559 119.070 -0.123 0.000 2.470 187 H HA 0.164 4.759 4.556 0.065 0.000 0.289 187 H C 1.595 176.959 175.328 0.061 0.000 1.033 187 H CA 1.071 57.087 56.048 -0.054 0.000 1.331 187 H CB -0.257 29.540 29.762 0.058 0.000 1.414 187 H HN 0.334 nan 8.280 nan 0.000 0.545 188 Y N -0.093 120.234 120.300 0.045 0.000 2.274 188 Y HA -0.057 4.531 4.550 0.064 0.000 0.290 188 Y C -0.659 175.184 175.900 -0.094 0.000 1.145 188 Y CA 0.005 58.109 58.100 0.006 0.000 1.203 188 Y CB -1.694 36.827 38.460 0.101 0.000 0.984 188 Y HN 0.298 nan 8.280 nan 0.000 0.533 189 P HA -0.115 nan 4.420 nan 0.000 0.222 189 P C 1.431 178.632 177.300 -0.164 0.000 1.147 189 P CA 1.109 64.217 63.100 0.014 0.000 0.790 189 P CB -0.103 31.643 31.700 0.076 0.000 0.780 190 L N -1.903 118.997 121.223 -0.539 0.000 2.362 190 L HA -0.082 4.296 4.340 0.064 0.000 0.219 190 L C 1.840 178.431 176.870 -0.464 0.000 1.134 190 L CA 1.408 55.605 54.840 -1.072 0.000 0.807 190 L CB -0.660 40.509 42.059 -1.483 0.000 0.927 190 L HN -0.020 nan 8.230 nan 0.000 0.447 191 L N -1.719 119.364 121.223 -0.234 0.000 2.728 191 L HA 0.151 4.529 4.340 0.064 0.000 0.238 191 L C 2.239 179.058 176.870 -0.085 0.000 1.143 191 L CA -0.100 54.649 54.840 -0.151 0.000 0.937 191 L CB -0.186 41.689 42.059 -0.307 0.000 1.225 191 L HN 0.119 nan 8.230 nan 0.000 0.507 192 R N 1.611 122.101 120.500 -0.016 0.000 2.113 192 R HA -0.203 4.175 4.340 0.064 0.000 0.244 192 R C -0.572 175.739 176.300 0.017 0.000 1.142 192 R CA 2.128 58.243 56.100 0.025 0.000 0.953 192 R CB -0.902 29.449 30.300 0.085 0.000 0.860 192 R HN 0.201 nan 8.270 nan 0.000 0.438 193 P HA -0.109 nan 4.420 nan 0.000 0.217 193 P C 1.226 178.521 177.300 -0.009 0.000 1.150 193 P CA 1.027 64.143 63.100 0.025 0.000 0.832 193 P CB 0.097 31.828 31.700 0.053 0.000 0.787 194 V N -0.382 119.513 119.914 -0.032 0.000 2.323 194 V HA -0.206 3.952 4.120 0.064 0.000 0.244 194 V C 2.333 178.378 176.094 -0.082 0.000 1.041 194 V CA 1.560 63.820 62.300 -0.067 0.000 1.025 194 V CB -1.044 30.711 31.823 -0.112 0.000 0.656 194 V HN 0.038 nan 8.190 nan 0.000 0.451 195 I N -0.078 120.432 120.570 -0.100 0.000 2.208 195 I HA -0.306 3.902 4.170 0.064 0.000 0.245 195 I C 2.649 178.738 176.117 -0.047 0.000 1.097 195 I CA 1.748 63.000 61.300 -0.080 0.000 1.363 195 I CB -0.350 37.610 38.000 -0.067 0.000 1.051 195 I HN 0.359 nan 8.210 nan 0.000 0.413 196 Q N 1.497 121.276 119.800 -0.036 0.000 2.050 196 Q HA -0.251 4.127 4.340 0.064 0.000 0.202 196 Q C 1.863 177.834 176.000 -0.047 0.000 0.980 196 Q CA 2.225 58.006 55.803 -0.037 0.000 0.840 196 Q CB -0.344 28.382 28.738 -0.020 0.000 0.898 196 Q HN 0.429 nan 8.270 nan 0.000 0.424 197 N N -1.058 117.620 118.700 -0.037 0.000 2.120 197 N HA -0.140 4.638 4.740 0.064 0.000 0.188 197 N C 1.448 176.936 175.510 -0.037 0.000 1.024 197 N CA 1.682 54.712 53.050 -0.034 0.000 0.852 197 N CB -0.214 38.257 38.487 -0.027 0.000 1.003 197 N HN 0.173 nan 8.380 nan 0.000 0.424 198 V N 0.438 120.328 119.914 -0.040 0.000 2.358 198 V HA -0.168 3.990 4.120 0.064 0.000 0.246 198 V C 2.207 178.280 176.094 -0.036 0.000 1.047 198 V CA 1.282 63.563 62.300 -0.032 0.000 1.035 198 V CB -0.430 31.375 31.823 -0.029 0.000 0.658 198 V HN 0.413 nan 8.190 nan 0.000 0.452 199 M N -0.718 118.849 119.600 -0.056 0.000 2.349 199 M HA 0.259 4.778 4.480 0.064 0.000 0.266 199 M C 1.106 177.299 176.300 -0.178 0.000 1.076 199 M CA 1.284 56.531 55.300 -0.088 0.000 1.126 199 M CB -0.931 31.617 32.600 -0.088 0.000 1.392 199 M HN 0.514 nan 8.290 nan 0.000 0.440 200 G N 0.046 108.748 108.800 -0.165 0.000 2.617 200 G HA2 -0.116 3.882 3.960 0.064 0.000 0.686 200 G HA3 -0.116 3.882 3.960 0.064 0.000 0.686 200 G C 0.440 175.195 174.900 -0.241 0.000 1.214 200 G CA -0.002 44.974 45.100 -0.207 0.000 0.796 200 G HN 0.306 nan 8.290 nan 0.000 0.654 201 S N -0.256 115.377 115.700 -0.113 0.000 2.469 201 S HA -0.156 4.353 4.470 0.064 0.000 0.238 201 S C 1.748 176.326 174.600 -0.037 0.000 0.998 201 S CA 2.213 60.381 58.200 -0.054 0.000 0.957 201 S CB -0.414 62.790 63.200 0.007 0.000 0.764 201 S HN 1.916 nan 8.310 nan 0.000 0.514 202 H N 0.059 119.133 119.070 0.008 0.000 2.551 202 H HA 0.465 5.059 4.556 0.064 0.000 0.266 202 H C 0.144 175.478 175.328 0.010 0.000 0.977 202 H CA 0.060 56.113 56.048 0.008 0.000 1.163 202 H CB -0.521 29.245 29.762 0.007 0.000 1.381 202 H HN 0.264 nan 8.280 nan 0.000 0.581 203 V N 2.217 121.967 119.914 -0.273 0.000 2.406 203 V HA 0.142 4.300 4.120 0.064 0.000 0.272 203 V C 0.256 176.321 176.094 -0.047 0.000 1.043 203 V CA -0.491 61.734 62.300 -0.125 0.000 0.915 203 V CB 1.228 32.935 31.823 -0.193 0.000 0.988 203 V HN 0.423 nan 8.190 nan 0.000 0.466 204 T N 7.168 121.722 114.554 0.001 0.000 2.749 204 T HA 0.437 4.826 4.350 0.064 0.000 0.295 204 T C -0.197 174.506 174.700 0.006 0.000 0.936 204 T CA -0.277 61.828 62.100 0.008 0.000 1.060 204 T CB 0.410 69.292 68.868 0.022 0.000 0.904 204 T HN 0.206 nan 8.240 nan 0.000 0.500 205 L N 4.689 125.916 121.223 0.007 0.000 2.326 205 L HA 0.420 4.798 4.340 0.064 0.000 0.278 205 L C 0.118 177.003 176.870 0.024 0.000 1.092 205 L CA -0.327 54.522 54.840 0.015 0.000 0.810 205 L CB 0.654 42.725 42.059 0.020 0.000 1.153 205 L HN 0.505 nan 8.230 nan 0.000 0.439 206 I N 2.928 123.512 120.570 0.023 0.000 2.330 206 I HA 0.167 4.375 4.170 0.064 0.000 0.289 206 I C -0.056 176.085 176.117 0.040 0.000 1.001 206 I CA -0.443 60.876 61.300 0.030 0.000 1.193 206 I CB 1.395 39.410 38.000 0.024 0.000 1.345 206 I HN 0.519 nan 8.210 nan 0.000 0.461 207 D N 4.808 125.239 120.400 0.052 0.000 2.441 207 D HA 0.167 4.845 4.640 0.064 0.000 0.221 207 D C 0.984 177.324 176.300 0.067 0.000 1.156 207 D CA 0.071 54.109 54.000 0.063 0.000 0.896 207 D CB 1.036 41.880 40.800 0.072 0.000 1.028 207 D HN 0.378 nan 8.370 nan 0.000 0.509 208 S N 2.029 117.774 115.700 0.076 0.000 2.370 208 S HA -0.135 4.374 4.470 0.064 0.000 0.226 208 S C 1.940 176.587 174.600 0.079 0.000 1.033 208 S CA 1.289 59.551 58.200 0.103 0.000 1.011 208 S CB -0.052 63.256 63.200 0.180 0.000 0.852 208 S HN 0.698 nan 8.310 nan 0.000 0.457 209 G N 1.152 109.992 108.800 0.067 0.000 2.418 209 G HA2 -0.051 3.948 3.960 0.064 0.000 0.217 209 G HA3 -0.051 3.948 3.960 0.064 0.000 0.217 209 G C 1.553 176.488 174.900 0.059 0.000 1.158 209 G CA 0.887 46.021 45.100 0.057 0.000 0.771 209 G HN 0.585 nan 8.290 nan 0.000 0.545 210 A N 0.682 123.540 122.820 0.063 0.000 1.930 210 A HA 0.015 4.373 4.320 0.064 0.000 0.217 210 A C 2.205 179.818 177.584 0.048 0.000 1.175 210 A CA 1.801 53.872 52.037 0.057 0.000 0.627 210 A CB -0.273 18.763 19.000 0.059 0.000 0.815 210 A HN 0.276 nan 8.150 nan 0.000 0.443 211 E N -0.143 120.087 120.200 0.050 0.000 2.204 211 E HA -0.122 4.266 4.350 0.064 0.000 0.195 211 E C 1.971 178.595 176.600 0.040 0.000 0.990 211 E CA 1.571 57.998 56.400 0.045 0.000 0.821 211 E CB -0.748 28.984 29.700 0.053 0.000 0.750 211 E HN 0.611 nan 8.360 nan 0.000 0.477 212 T N 1.037 115.615 114.554 0.041 0.000 2.867 212 T HA -0.078 4.311 4.350 0.064 0.000 0.268 212 T C 2.139 176.859 174.700 0.033 0.000 1.057 212 T CA 0.873 62.992 62.100 0.033 0.000 1.136 212 T CB -0.146 68.740 68.868 0.030 0.000 0.874 212 T HN -0.011 nan 8.240 nan 0.000 0.466 213 V N 1.660 121.596 119.914 0.036 0.000 2.380 213 V HA -0.167 3.991 4.120 0.064 0.000 0.251 213 V C 2.844 178.959 176.094 0.035 0.000 1.063 213 V CA 1.950 64.271 62.300 0.035 0.000 1.055 213 V CB -1.394 30.450 31.823 0.033 0.000 0.657 213 V HN 0.596 nan 8.190 nan 0.000 0.455 214 G N -0.680 108.140 108.800 0.033 0.000 2.442 214 G HA2 -0.303 3.695 3.960 0.064 0.000 0.219 214 G HA3 -0.303 3.695 3.960 0.064 0.000 0.219 214 G C 1.536 176.457 174.900 0.035 0.000 1.141 214 G CA 0.992 46.112 45.100 0.032 0.000 0.763 214 G HN 0.599 nan 8.290 nan 0.000 0.554 215 E N -0.046 120.173 120.200 0.032 0.000 2.047 215 E HA -0.091 4.297 4.350 0.064 0.000 0.191 215 E C 2.660 179.290 176.600 0.049 0.000 0.987 215 E CA 1.015 57.434 56.400 0.033 0.000 0.799 215 E CB -0.115 29.599 29.700 0.023 0.000 0.752 215 E HN 0.205 nan 8.360 nan 0.000 0.449 216 V N 0.960 120.903 119.914 0.048 0.000 2.282 216 V HA -0.316 3.842 4.120 0.064 0.000 0.249 216 V C 2.544 178.684 176.094 0.075 0.000 1.057 216 V CA 2.037 64.373 62.300 0.060 0.000 1.032 216 V CB -0.860 30.991 31.823 0.046 0.000 0.645 216 V HN 0.366 nan 8.190 nan 0.000 0.447 217 S N 0.447 116.184 115.700 0.063 0.000 2.365 217 S HA -0.304 4.204 4.470 0.064 0.000 0.225 217 S C 2.075 176.723 174.600 0.079 0.000 1.039 217 S CA 2.537 60.776 58.200 0.065 0.000 1.033 217 S CB -0.350 62.881 63.200 0.050 0.000 0.887 217 S HN 0.675 nan 8.310 nan 0.000 0.447 218 M N 0.938 120.582 119.600 0.074 0.000 2.229 218 M HA 0.158 4.676 4.480 0.064 0.000 0.264 218 M C 1.766 178.145 176.300 0.132 0.000 1.063 218 M CA 1.653 57.003 55.300 0.083 0.000 1.114 218 M CB -0.850 31.784 32.600 0.056 0.000 1.387 218 M HN 0.289 nan 8.290 nan 0.000 0.420 219 L N -0.231 121.084 121.223 0.153 0.000 2.141 219 L HA -0.083 4.295 4.340 0.064 0.000 0.209 219 L C 2.442 179.516 176.870 0.340 0.000 1.094 219 L CA 0.913 55.919 54.840 0.278 0.000 0.763 219 L CB -0.750 41.474 42.059 0.275 0.000 0.908 219 L HN 0.414 nan 8.230 nan 0.000 0.437 220 L N -0.558 120.793 121.223 0.214 0.000 2.083 220 L HA -0.214 4.164 4.340 0.064 0.000 0.209 220 L C 2.061 179.030 176.870 0.165 0.000 1.083 220 L CA 1.016 55.967 54.840 0.185 0.000 0.752 220 L CB -0.499 41.636 42.059 0.126 0.000 0.899 220 L HN 0.269 nan 8.230 nan 0.000 0.433 221 D N -1.148 119.334 120.400 0.136 0.000 2.137 221 D HA -0.183 4.495 4.640 0.064 0.000 0.202 221 D C 1.901 178.235 176.300 0.057 0.000 0.970 221 D CA 0.960 55.011 54.000 0.085 0.000 0.837 221 D CB -0.183 40.659 40.800 0.069 0.000 0.981 221 D HN 0.227 nan 8.370 nan 0.000 0.475 222 Y N 0.139 120.417 120.300 -0.037 0.000 2.128 222 Y HA -0.204 4.384 4.550 0.062 0.000 0.284 222 Y C 1.639 177.374 175.900 -0.275 0.000 1.154 222 Y CA 1.578 59.565 58.100 -0.189 0.000 1.149 222 Y CB -0.317 37.962 38.460 -0.301 0.000 0.976 222 Y HN -0.110 nan 8.280 nan 0.000 0.505 223 F N 0.319 120.352 119.950 0.139 0.000 2.797 223 F HA 0.101 4.663 4.527 0.059 0.000 0.302 223 F C 0.591 176.392 175.800 0.002 0.000 1.130 223 F CA 0.707 58.746 58.000 0.065 0.000 1.387 223 F CB -0.209 38.868 39.000 0.128 0.000 1.107 223 F HN -0.045 nan 8.300 nan 0.000 0.577 224 D N 1.637 122.103 120.400 0.110 0.000 2.735 224 D HA -0.238 4.440 4.640 0.064 0.000 0.235 224 D C 0.185 176.538 176.300 0.088 0.000 1.175 224 D CA 0.810 54.848 54.000 0.063 0.000 0.683 224 D CB -1.018 39.784 40.800 0.003 0.000 1.008 224 D HN 0.591 nan 8.370 nan 0.000 0.416 225 I N -2.726 117.914 120.570 0.116 0.000 3.621 225 I HA 0.573 4.781 4.170 0.064 0.000 0.325 225 I C 0.582 176.751 176.117 0.085 0.000 1.554 225 I CA -0.809 60.545 61.300 0.090 0.000 1.053 225 I CB 0.323 38.381 38.000 0.096 0.000 1.302 225 I HN 0.182 nan 8.210 nan 0.000 0.518 226 A N 1.402 124.273 122.820 0.086 0.000 2.407 226 A HA 0.249 4.607 4.320 0.064 0.000 0.248 226 A C 0.146 177.791 177.584 0.103 0.000 1.082 226 A CA -0.051 52.046 52.037 0.100 0.000 0.785 226 A CB 0.092 19.146 19.000 0.090 0.000 1.020 226 A HN 0.558 nan 8.150 nan 0.000 0.489 227 H N 1.218 120.312 119.070 0.040 0.000 2.757 227 H HA 0.175 4.738 4.556 0.012 0.000 0.370 227 H C 0.703 176.048 175.328 0.029 0.000 1.172 227 H CA 1.098 57.166 56.048 0.033 0.000 1.426 227 H CB 0.696 30.481 29.762 0.038 0.000 1.438 227 H HN 0.823 nan 8.280 nan 0.000 0.612 228 T N 1.620 116.138 114.554 -0.060 0.000 2.903 228 T HA 0.072 4.460 4.350 0.064 0.000 0.314 228 T C -2.100 172.742 174.700 0.238 0.000 1.078 228 T CA -1.430 60.709 62.100 0.064 0.000 1.114 228 T CB 0.489 69.343 68.868 -0.023 0.000 0.987 228 T HN 0.482 nan 8.240 nan 0.000 0.548 229 P HA 0.169 nan 4.420 nan 0.000 0.225 229 P C -0.464 176.889 177.300 0.088 0.000 1.768 229 P CA -0.002 63.159 63.100 0.102 0.000 0.943 229 P CB -0.728 31.009 31.700 0.062 0.000 1.936 230 E N -0.802 119.472 120.200 0.123 0.000 2.392 230 E HA 0.618 5.006 4.350 0.064 0.000 0.279 230 E C -1.189 175.444 176.600 0.055 0.000 0.964 230 E CA -1.394 55.054 56.400 0.080 0.000 0.777 230 E CB 0.973 30.722 29.700 0.081 0.000 1.249 230 E HN -0.047 nan 8.360 nan 0.000 0.449 231 A N 2.628 125.452 122.820 0.008 0.000 2.567 231 A HA 0.266 4.624 4.320 0.064 0.000 0.240 231 A C -2.090 175.471 177.584 -0.039 0.000 1.053 231 A CA -0.548 51.461 52.037 -0.046 0.000 0.755 231 A CB -0.767 18.212 19.000 -0.035 0.000 0.978 231 A HN 0.446 nan 8.150 nan 0.000 0.507 232 P HA 0.095 nan 4.420 nan 0.000 0.267 232 P C 1.091 178.391 177.300 -0.000 0.000 1.200 232 P CA 0.396 63.462 63.100 -0.057 0.000 0.772 232 P CB 0.490 32.083 31.700 -0.177 0.000 0.855 233 T N -1.777 112.813 114.554 0.059 0.000 3.148 233 T HA 0.029 4.417 4.350 0.064 0.000 0.253 233 T C 0.443 175.147 174.700 0.007 0.000 1.134 233 T CA 0.512 62.629 62.100 0.028 0.000 1.051 233 T CB -0.314 68.578 68.868 0.039 0.000 0.959 233 T HN 0.393 nan 8.240 nan 0.000 0.525 234 Q N 1.852 121.651 119.800 -0.001 0.000 2.365 234 Q HA 0.480 4.859 4.340 0.064 0.000 0.269 234 Q C -2.724 173.235 176.000 -0.068 0.000 1.061 234 Q CA -2.562 53.234 55.803 -0.012 0.000 0.816 234 Q CB 2.513 31.261 28.738 0.016 0.000 1.325 234 Q HN 0.194 nan 8.270 nan 0.000 0.446 235 P HA 0.080 nan 4.420 nan 0.000 0.276 235 P C -0.783 176.454 177.300 -0.105 0.000 1.261 235 P CA -0.358 62.662 63.100 -0.134 0.000 0.800 235 P CB 0.751 32.424 31.700 -0.045 0.000 1.066 236 H N 0.007 119.081 119.070 0.006 0.000 2.771 236 H HA 0.224 4.817 4.556 0.061 0.000 0.364 236 H C 0.284 175.520 175.328 -0.154 0.000 1.133 236 H CA 0.541 56.531 56.048 -0.097 0.000 1.423 236 H CB 0.380 30.079 29.762 -0.104 0.000 1.425 236 H HN 0.424 nan 8.280 nan 0.000 0.606 237 E N 1.342 121.424 120.200 -0.196 0.000 2.222 237 E HA 0.341 4.729 4.350 0.064 0.000 0.267 237 E C -0.982 175.282 176.600 -0.559 0.000 0.884 237 E CA -0.488 55.761 56.400 -0.253 0.000 0.764 237 E CB 1.502 31.161 29.700 -0.069 0.000 1.169 237 E HN 0.273 nan 8.360 nan 0.000 0.413 238 F N 2.134 121.934 119.950 -0.249 0.000 2.449 238 F HA 0.420 4.985 4.527 0.064 0.000 0.342 238 F C -0.674 174.829 175.800 -0.495 0.000 1.127 238 F CA -0.670 57.225 58.000 -0.175 0.000 0.975 238 F CB 0.837 39.842 39.000 0.008 0.000 1.146 238 F HN 0.384 nan 8.300 nan 0.000 0.444 239 Y N 0.494 120.822 120.300 0.047 0.000 2.509 239 Y HA 0.695 5.283 4.550 0.062 0.000 0.341 239 Y C 0.253 175.990 175.900 -0.272 0.000 1.038 239 Y CA -0.946 57.110 58.100 -0.072 0.000 1.089 239 Y CB 2.575 41.058 38.460 0.039 0.000 1.241 239 Y HN 0.521 nan 8.280 nan 0.000 0.468 240 T N -0.761 113.725 114.554 -0.114 0.000 2.932 240 T HA 0.237 4.626 4.350 0.064 0.000 0.318 240 T C 0.376 175.021 174.700 -0.091 0.000 1.265 240 T CA -0.221 61.775 62.100 -0.174 0.000 1.036 240 T CB 1.008 69.709 68.868 -0.279 0.000 1.209 240 T HN 0.769 nan 8.240 nan 0.000 0.484 241 T N 0.645 115.147 114.554 -0.087 0.000 3.100 241 T HA 0.369 4.757 4.350 0.064 0.000 0.253 241 T C 1.112 175.808 174.700 -0.007 0.000 1.118 241 T CA 0.458 62.514 62.100 -0.073 0.000 1.058 241 T CB -0.024 68.774 68.868 -0.117 0.000 0.953 241 T HN 0.713 nan 8.240 nan 0.000 0.515 242 G N 0.960 109.770 108.800 0.018 0.000 2.857 242 G HA2 0.466 4.464 3.960 0.064 0.000 0.217 242 G HA3 0.466 4.464 3.960 0.064 0.000 0.217 242 G C -0.584 174.354 174.900 0.063 0.000 1.357 242 G CA -0.651 44.480 45.100 0.053 0.000 1.033 242 G HN 0.270 nan 8.290 nan 0.000 0.571 243 S N -0.291 115.459 115.700 0.082 0.000 2.515 243 S HA 0.318 4.827 4.470 0.064 0.000 0.285 243 S C 1.589 176.259 174.600 0.117 0.000 1.265 243 S CA 0.372 58.623 58.200 0.085 0.000 1.079 243 S CB 0.601 63.849 63.200 0.080 0.000 0.877 243 S HN 1.024 nan 8.310 nan 0.000 0.493 244 A N 5.830 128.705 122.820 0.092 0.000 1.930 244 A HA -0.065 4.294 4.320 0.064 0.000 0.217 244 A C 2.128 179.799 177.584 0.145 0.000 1.175 244 A CA 1.622 53.726 52.037 0.110 0.000 0.627 244 A CB -0.579 18.463 19.000 0.069 0.000 0.815 244 A HN 0.924 nan 8.150 nan 0.000 0.443 245 K N -1.124 119.336 120.400 0.099 0.000 2.009 245 K HA -0.228 4.130 4.320 0.064 0.000 0.210 245 K C 2.068 178.718 176.600 0.084 0.000 1.049 245 K CA 2.059 58.393 56.287 0.077 0.000 0.929 245 K CB -0.271 32.261 32.500 0.053 0.000 0.714 245 K HN 0.376 nan 8.250 nan 0.000 0.440 246 M N 0.426 120.084 119.600 0.097 0.000 2.117 246 M HA -0.108 4.410 4.480 0.064 0.000 0.262 246 M C 1.773 178.131 176.300 0.097 0.000 1.065 246 M CA 1.456 56.806 55.300 0.084 0.000 1.114 246 M CB -0.655 31.998 32.600 0.089 0.000 1.361 246 M HN 0.260 nan 8.290 nan 0.000 0.408 247 F N 0.957 120.918 119.950 0.020 0.000 2.102 247 F HA -0.192 4.372 4.527 0.062 0.000 0.298 247 F C 1.891 177.671 175.800 -0.034 0.000 1.105 247 F CA 2.260 60.266 58.000 0.010 0.000 1.239 247 F CB -0.335 38.685 39.000 0.034 0.000 0.991 247 F HN 0.318 nan 8.300 nan 0.000 0.474 248 E N -0.074 120.216 120.200 0.149 0.000 2.153 248 E HA -0.215 4.173 4.350 0.064 0.000 0.194 248 E C 2.003 178.554 176.600 -0.082 0.000 0.988 248 E CA 1.459 57.868 56.400 0.015 0.000 0.811 248 E CB -0.290 29.445 29.700 0.057 0.000 0.746 248 E HN 0.616 nan 8.360 nan 0.000 0.466 249 E N 0.595 120.766 120.200 -0.049 0.000 2.106 249 E HA -0.145 4.244 4.350 0.064 0.000 0.192 249 E C 2.144 178.706 176.600 -0.063 0.000 0.984 249 E CA 0.782 57.155 56.400 -0.046 0.000 0.806 249 E CB -0.037 29.651 29.700 -0.020 0.000 0.750 249 E HN 0.317 nan 8.360 nan 0.000 0.458 250 I N 1.206 121.709 120.570 -0.112 0.000 2.235 250 I HA -0.183 4.025 4.170 0.064 0.000 0.241 250 I C 2.648 178.678 176.117 -0.145 0.000 1.085 250 I CA 0.792 62.042 61.300 -0.083 0.000 1.378 250 I CB -0.360 37.553 38.000 -0.144 0.000 1.076 250 I HN 0.035 nan 8.210 nan 0.000 0.415 251 A N 1.173 123.754 122.820 -0.399 0.000 1.883 251 A HA -0.267 4.092 4.320 0.064 0.000 0.217 251 A C 2.528 179.975 177.584 -0.227 0.000 1.186 251 A CA 2.604 54.389 52.037 -0.420 0.000 0.624 251 A CB -1.053 17.498 19.000 -0.748 0.000 0.822 251 A HN 0.548 nan 8.150 nan 0.000 0.444 252 S N -0.611 114.974 115.700 -0.193 0.000 2.359 252 S HA -0.196 4.312 4.470 0.064 0.000 0.224 252 S C 2.180 176.740 174.600 -0.065 0.000 1.035 252 S CA 1.932 60.057 58.200 -0.126 0.000 1.018 252 S CB -0.901 62.244 63.200 -0.091 0.000 0.876 252 S HN 0.608 nan 8.310 nan 0.000 0.448 253 S N 0.073 115.765 115.700 -0.013 0.000 2.371 253 S HA -0.057 4.451 4.470 0.064 0.000 0.224 253 S C 1.527 176.183 174.600 0.094 0.000 1.029 253 S CA 0.944 59.171 58.200 0.045 0.000 0.978 253 S CB -0.794 62.461 63.200 0.092 0.000 0.833 253 S HN 0.781 nan 8.310 nan 0.000 0.466 254 W N 1.530 122.788 121.300 -0.070 0.000 2.379 254 W HA -0.038 4.660 4.660 0.064 0.000 0.307 254 W C 1.466 177.923 176.519 -0.104 0.000 1.200 254 W CA 0.898 58.189 57.345 -0.090 0.000 1.297 254 W CB -0.243 29.112 29.460 -0.175 0.000 1.140 254 W HN 0.320 nan 8.180 nan 0.000 0.507 255 L N 0.663 121.805 121.223 -0.136 0.000 2.395 255 L HA 0.123 4.501 4.340 0.064 0.000 0.218 255 L C 1.703 178.464 176.870 -0.182 0.000 1.130 255 L CA 0.895 55.612 54.840 -0.205 0.000 0.826 255 L CB -1.110 40.878 42.059 -0.118 0.000 0.941 255 L HN 0.239 nan 8.230 nan 0.000 0.451 256 G N 1.454 110.166 108.800 -0.146 0.000 2.198 256 G HA2 -0.281 3.717 3.960 0.064 0.000 0.257 256 G HA3 -0.281 3.717 3.960 0.064 0.000 0.257 256 G C 0.030 174.882 174.900 -0.080 0.000 1.042 256 G CA -0.108 44.925 45.100 -0.112 0.000 0.791 256 G HN 0.335 nan 8.290 nan 0.000 0.502 257 I N 0.874 121.396 120.570 -0.080 0.000 2.371 257 I HA 0.233 4.441 4.170 0.064 0.000 0.282 257 I C 0.577 176.658 176.117 -0.060 0.000 1.031 257 I CA -0.666 60.598 61.300 -0.060 0.000 1.180 257 I CB 1.020 38.982 38.000 -0.063 0.000 1.336 257 I HN 0.131 nan 8.210 nan 0.000 0.467 258 E N 5.356 125.531 120.200 -0.041 0.000 2.414 258 E HA 0.027 4.415 4.350 0.064 0.000 0.263 258 E C 0.159 176.741 176.600 -0.030 0.000 1.000 258 E CA 0.330 56.709 56.400 -0.034 0.000 0.914 258 E CB 0.206 29.891 29.700 -0.024 0.000 0.948 258 E HN 0.584 nan 8.360 nan 0.000 0.444 259 N N 0.469 119.152 118.700 -0.029 0.000 2.741 259 N HA -0.227 4.551 4.740 0.064 0.000 0.251 259 N C -0.320 175.176 175.510 -0.024 0.000 1.112 259 N CA -0.210 52.828 53.050 -0.020 0.000 0.750 259 N CB -0.870 37.612 38.487 -0.009 0.000 1.119 259 N HN 0.253 nan 8.380 nan 0.000 0.561 260 L N 1.028 122.218 121.223 -0.056 0.000 2.525 260 L HA 0.123 4.501 4.340 0.064 0.000 0.278 260 L C 0.085 176.926 176.870 -0.049 0.000 1.218 260 L CA 0.678 55.466 54.840 -0.087 0.000 0.878 260 L CB 0.489 42.409 42.059 -0.232 0.000 1.127 260 L HN -0.060 nan 8.230 nan 0.000 0.492 261 K N 4.800 125.203 120.400 0.004 0.000 2.259 261 K HA 0.822 5.180 4.320 0.064 0.000 0.252 261 K C -0.837 175.813 176.600 0.083 0.000 0.936 261 K CA -0.446 55.866 56.287 0.042 0.000 0.810 261 K CB 1.834 34.360 32.500 0.043 0.000 1.143 261 K HN 0.795 nan 8.250 nan 0.000 0.427 262 A N 1.570 124.437 122.820 0.078 0.000 2.423 262 A HA 0.596 4.954 4.320 0.064 0.000 0.304 262 A C -1.164 176.408 177.584 -0.020 0.000 1.104 262 A CA -0.521 51.538 52.037 0.036 0.000 0.757 262 A CB 1.614 20.636 19.000 0.038 0.000 1.313 262 A HN 0.514 nan 8.150 nan 0.000 0.423 263 Q N 0.520 120.265 119.800 -0.091 0.000 2.316 263 Q HA 0.431 4.809 4.340 0.064 0.000 0.264 263 Q C -0.670 175.383 176.000 0.090 0.000 0.987 263 Q CA -0.214 55.604 55.803 0.025 0.000 0.852 263 Q CB 1.450 30.240 28.738 0.086 0.000 1.287 263 Q HN 0.708 nan 8.270 nan 0.000 0.448 264 Q N 3.759 123.607 119.800 0.081 0.000 2.295 264 Q HA 0.490 4.868 4.340 0.064 0.000 0.259 264 Q C -0.829 175.225 176.000 0.090 0.000 0.976 264 Q CA -0.440 55.401 55.803 0.063 0.000 0.923 264 Q CB 0.384 29.152 28.738 0.050 0.000 1.185 264 Q HN 0.693 nan 8.270 nan 0.000 0.410 265 I N -0.314 120.282 120.570 0.043 0.000 3.206 265 I HA 0.543 4.751 4.170 0.064 0.000 0.313 265 I C -1.095 175.005 176.117 -0.028 0.000 1.103 265 I CA -1.080 60.227 61.300 0.011 0.000 0.985 265 I CB 1.648 39.589 38.000 -0.098 0.000 1.240 265 I HN 0.562 nan 8.210 nan 0.000 0.464 266 H N 1.625 120.619 119.070 -0.127 0.000 2.492 266 H HA 0.805 5.399 4.556 0.064 0.000 0.345 266 H C -1.677 173.549 175.328 -0.171 0.000 1.136 266 H CA -0.724 55.251 56.048 -0.122 0.000 1.202 266 H CB 1.380 31.110 29.762 -0.054 0.000 1.524 266 H HN 0.661 nan 8.280 nan 0.000 0.506 267 L N 5.194 125.948 121.223 -0.781 0.000 2.376 267 L HA 0.693 5.072 4.340 0.064 0.000 0.275 267 L C 0.110 176.556 176.870 -0.708 0.000 0.987 267 L CA -0.203 54.285 54.840 -0.585 0.000 0.828 267 L CB 1.642 43.446 42.059 -0.425 0.000 1.249 267 L HN 0.952 nan 8.230 nan 0.000 0.409 268 G N 1.656 110.202 108.800 -0.423 0.000 2.327 268 G HA2 0.558 4.556 3.960 0.064 0.000 0.291 268 G HA3 0.558 4.556 3.960 0.064 0.000 0.291 268 G C -1.215 173.659 174.900 -0.043 0.000 1.290 268 G CA 0.087 45.049 45.100 -0.229 0.000 0.857 268 G HN 0.906 nan 8.290 nan 0.000 0.520 269 G N 0.000 108.814 108.800 0.023 0.000 5.446 269 G HA2 0.000 3.998 3.960 0.064 0.000 0.244 269 G HA3 0.000 3.998 3.960 0.064 0.000 0.244 269 G CA 0.000 nan 45.100 nan 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925