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 2bsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDNLLRHLKI SKEQITPVVL VVGDPGRVDK IKVVCDSYVD LAYNREYKSV DATA SEQUENCE ECHYKGQKFL CVSHGVGSAG CAVCFEELCQ NGAKVIIRAG SCGSLQPDLI DATA SEQUENCE KRGDICICNA AVREDRVSHL LIHGDFPAVG DFDVYDTLNK CAQELNVPVF DATA SEQUENCE NGISVSSDMY YPNKIIPSRL EDYSKANAAV VEMELATLMV IGTLRKVKTG DATA SEQUENCE GILIVDGCPF KWDEXXXXXX LVPHQLENMI KIALGACAKL ATKYALE 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N 1.119 121.517 120.400 -0.003 0.000 2.214 2 D HA 0.091 4.733 4.640 0.003 0.000 0.117 2 D C -0.185 176.114 176.300 -0.001 0.000 1.492 2 D CA 0.601 54.600 54.000 -0.002 0.000 1.198 2 D CB 0.495 41.294 40.800 -0.003 0.000 2.659 2 D HN 0.670 nan 8.370 nan 0.000 0.232 3 N N 1.885 120.584 118.700 -0.003 0.000 2.687 3 N HA 0.124 4.865 4.740 0.003 0.000 0.275 3 N C 0.374 175.881 175.510 -0.005 0.000 1.789 3 N CA -0.253 52.796 53.050 -0.001 0.000 0.806 3 N CB 0.596 39.084 38.487 0.001 0.000 1.256 3 N HN 0.071 nan 8.380 nan 0.000 0.500 4 L N 0.783 122.002 121.223 -0.007 0.000 1.868 4 L HA 0.272 4.614 4.340 0.003 0.000 0.222 4 L C 1.018 177.877 176.870 -0.018 0.000 1.108 4 L CA 0.561 55.392 54.840 -0.014 0.000 0.822 4 L CB -0.801 41.251 42.059 -0.012 0.000 0.891 4 L HN 0.477 nan 8.230 nan 0.000 0.441 5 L N 1.474 122.689 121.223 -0.013 0.000 4.597 5 L HA -0.299 4.043 4.340 0.003 0.000 0.573 5 L C 1.878 178.722 176.870 -0.044 0.000 0.951 5 L CA 0.266 55.095 54.840 -0.017 0.000 0.522 5 L CB -0.498 41.556 42.059 -0.007 0.000 0.470 5 L HN 0.494 nan 8.230 nan 0.000 1.134 6 R N 2.380 122.839 120.500 -0.068 0.000 2.081 6 R HA -0.166 4.175 4.340 0.003 0.000 0.235 6 R C 1.490 177.603 176.300 -0.312 0.000 1.131 6 R CA 2.226 58.215 56.100 -0.184 0.000 0.960 6 R CB 0.065 30.235 30.300 -0.217 0.000 0.856 6 R HN 0.726 nan 8.270 nan 0.000 0.436 7 H N -1.062 117.926 119.070 -0.136 0.000 2.506 7 H HA 0.135 4.693 4.556 0.004 0.000 0.289 7 H C 1.782 176.990 175.328 -0.200 0.000 1.009 7 H CA 0.736 56.654 56.048 -0.216 0.000 1.303 7 H CB 0.213 29.684 29.762 -0.486 0.000 1.453 7 H HN 0.059 nan 8.280 nan 0.000 0.526 8 L N 0.428 121.605 121.223 -0.076 0.000 2.217 8 L HA -0.032 4.310 4.340 0.003 0.000 0.211 8 L C 0.551 177.450 176.870 0.048 0.000 1.107 8 L CA 0.691 55.533 54.840 0.003 0.000 0.783 8 L CB -0.326 41.730 42.059 -0.005 0.000 0.919 8 L HN 0.208 nan 8.230 nan 0.000 0.442 9 K N 1.028 121.437 120.400 0.015 0.000 3.071 9 K HA -0.197 4.124 4.320 0.003 0.000 0.265 9 K C -0.075 176.543 176.600 0.031 0.000 1.060 9 K CA 0.721 57.020 56.287 0.019 0.000 0.767 9 K CB -1.621 30.901 32.500 0.036 0.000 1.241 9 K HN 0.559 nan 8.250 nan 0.000 0.486 10 I N -4.611 115.974 120.570 0.026 0.000 3.100 10 I HA 0.517 4.689 4.170 0.003 0.000 0.312 10 I C 0.450 176.576 176.117 0.016 0.000 1.063 10 I CA -1.002 60.314 61.300 0.026 0.000 1.031 10 I CB 1.944 39.963 38.000 0.032 0.000 1.243 10 I HN -0.105 nan 8.210 nan 0.000 0.483 11 S N 0.408 116.118 115.700 0.016 0.000 2.632 11 S HA 0.231 4.702 4.470 0.003 0.000 0.271 11 S C 0.782 175.388 174.600 0.010 0.000 1.260 11 S CA -0.634 57.573 58.200 0.011 0.000 1.010 11 S CB 1.222 64.429 63.200 0.012 0.000 0.965 11 S HN 0.761 nan 8.310 nan 0.000 0.534 12 K N 0.871 121.275 120.400 0.007 0.000 2.439 12 K HA 0.038 4.360 4.320 0.003 0.000 0.197 12 K C 0.537 177.141 176.600 0.006 0.000 1.041 12 K CA 1.013 57.303 56.287 0.005 0.000 0.970 12 K CB 0.072 32.574 32.500 0.003 0.000 0.773 12 K HN 0.412 nan 8.250 nan 0.000 0.479 13 E N 0.198 120.403 120.200 0.008 0.000 2.465 13 E HA 0.031 4.383 4.350 0.003 0.000 0.191 13 E C 0.594 177.202 176.600 0.012 0.000 1.053 13 E CA 0.256 56.662 56.400 0.010 0.000 0.869 13 E CB 0.628 30.334 29.700 0.011 0.000 0.977 13 E HN 0.296 nan 8.360 nan 0.000 0.483 14 Q N -0.307 119.501 119.800 0.013 0.000 2.281 14 Q HA 0.162 4.504 4.340 0.003 0.000 0.215 14 Q C -0.014 175.994 176.000 0.012 0.000 0.867 14 Q CA -0.066 55.746 55.803 0.015 0.000 0.940 14 Q CB 1.068 29.818 28.738 0.020 0.000 1.111 14 Q HN 0.183 nan 8.270 nan 0.000 0.513 15 I N 3.077 123.653 120.570 0.010 0.000 2.471 15 I HA 0.048 4.219 4.170 0.003 0.000 0.286 15 I C 1.022 177.139 176.117 -0.000 0.000 1.079 15 I CA 0.421 61.726 61.300 0.007 0.000 1.398 15 I CB 0.438 38.440 38.000 0.003 0.000 1.403 15 I HN 0.061 nan 8.210 nan 0.000 0.530 16 T N 4.351 118.907 114.554 0.004 0.000 2.862 16 T HA 0.379 4.730 4.350 0.003 0.000 0.276 16 T C -1.747 172.929 174.700 -0.041 0.000 0.974 16 T CA -1.630 60.470 62.100 0.001 0.000 0.966 16 T CB 1.149 70.036 68.868 0.031 0.000 1.072 16 T HN 0.273 nan 8.240 nan 0.000 0.538 17 P HA 0.013 nan 4.420 nan 0.000 0.215 17 P C 0.014 177.191 177.300 -0.205 0.000 1.153 17 P CA 0.578 63.535 63.100 -0.239 0.000 0.853 17 P CB -0.036 31.484 31.700 -0.300 0.000 0.788 18 V N -0.407 119.475 119.914 -0.053 0.000 2.547 18 V HA 0.328 4.450 4.120 0.003 0.000 0.299 18 V C -0.019 176.100 176.094 0.041 0.000 1.040 18 V CA -0.700 61.583 62.300 -0.027 0.000 0.913 18 V CB 2.282 34.084 31.823 -0.035 0.000 0.992 18 V HN -0.301 nan 8.190 nan 0.000 0.449 19 V N 4.792 124.711 119.914 0.009 0.000 2.709 19 V HA 0.504 4.626 4.120 0.003 0.000 0.308 19 V C -0.777 175.337 176.094 0.034 0.000 1.062 19 V CA -0.643 61.696 62.300 0.065 0.000 0.901 19 V CB 1.924 33.779 31.823 0.054 0.000 1.003 19 V HN 0.682 nan 8.190 nan 0.000 0.425 20 L N 6.357 127.638 121.223 0.096 0.000 2.280 20 L HA 0.752 5.093 4.340 0.003 0.000 0.287 20 L C -0.293 176.622 176.870 0.075 0.000 1.023 20 L CA -0.192 54.678 54.840 0.048 0.000 0.819 20 L CB 1.576 43.666 42.059 0.051 0.000 1.212 20 L HN 0.632 nan 8.230 nan 0.000 0.420 21 V N 5.021 124.992 119.914 0.096 0.000 2.398 21 V HA 0.872 4.993 4.120 0.003 0.000 0.286 21 V C -0.138 176.005 176.094 0.081 0.000 1.026 21 V CA -0.338 62.056 62.300 0.156 0.000 0.868 21 V CB 1.192 33.281 31.823 0.443 0.000 0.982 21 V HN 0.692 nan 8.190 nan 0.000 0.443 22 V N 2.056 121.883 119.914 -0.146 0.000 3.181 22 V HA 0.946 5.068 4.120 0.003 0.000 0.314 22 V C 1.073 176.808 176.094 -0.599 0.000 1.173 22 V CA 0.202 62.378 62.300 -0.207 0.000 1.052 22 V CB 1.379 33.131 31.823 -0.118 0.000 1.123 22 V HN 0.930 nan 8.190 nan 0.000 0.454 23 G N -0.288 108.314 108.800 -0.329 0.000 2.459 23 G HA2 0.081 4.043 3.960 0.003 0.000 0.213 23 G HA3 0.081 4.043 3.960 0.003 0.000 0.213 23 G C 0.181 174.965 174.900 -0.194 0.000 1.155 23 G CA 0.864 45.799 45.100 -0.275 0.000 0.811 23 G HN 0.803 nan 8.290 nan 0.000 0.534 24 D N -0.083 120.229 120.400 -0.147 0.000 2.256 24 D HA 0.372 5.014 4.640 0.003 0.000 0.240 24 D C -1.876 174.342 176.300 -0.137 0.000 1.062 24 D CA -2.451 51.480 54.000 -0.114 0.000 0.832 24 D CB 2.429 43.182 40.800 -0.078 0.000 1.135 24 D HN -0.065 nan 8.370 nan 0.000 0.484 25 P HA 0.142 nan 4.420 nan 0.000 0.241 25 P C 1.138 178.325 177.300 -0.189 0.000 1.191 25 P CA 0.263 63.234 63.100 -0.215 0.000 0.771 25 P CB 0.375 31.903 31.700 -0.287 0.000 0.929 26 G N -0.099 108.633 108.800 -0.114 0.000 2.650 26 G HA2 -0.126 3.836 3.960 0.003 0.000 0.214 26 G HA3 -0.126 3.836 3.960 0.003 0.000 0.214 26 G C 1.552 176.396 174.900 -0.093 0.000 1.136 26 G CA 0.080 45.128 45.100 -0.086 0.000 0.789 26 G HN 0.173 nan 8.290 nan 0.000 0.536 27 R N -0.074 120.364 120.500 -0.103 0.000 2.308 27 R HA 0.170 4.512 4.340 0.003 0.000 0.202 27 R C 2.191 178.423 176.300 -0.113 0.000 0.898 27 R CA 0.067 56.110 56.100 -0.094 0.000 1.046 27 R CB -0.084 30.169 30.300 -0.078 0.000 1.026 27 R HN 0.303 nan 8.270 nan 0.000 0.512 28 V N 1.680 121.508 119.914 -0.143 0.000 2.490 28 V HA -0.205 3.917 4.120 0.003 0.000 0.250 28 V C 1.419 177.400 176.094 -0.188 0.000 1.061 28 V CA 1.886 64.089 62.300 -0.161 0.000 1.064 28 V CB -0.316 31.390 31.823 -0.194 0.000 0.670 28 V HN 0.142 nan 8.190 nan 0.000 0.461 29 D N 0.098 120.390 120.400 -0.180 0.000 2.162 29 D HA -0.066 4.576 4.640 0.003 0.000 0.203 29 D C 2.154 178.362 176.300 -0.153 0.000 0.967 29 D CA 0.858 54.745 54.000 -0.189 0.000 0.840 29 D CB -0.159 40.558 40.800 -0.137 0.000 0.972 29 D HN 0.435 nan 8.370 nan 0.000 0.482 30 K N 0.094 120.428 120.400 -0.111 0.000 2.439 30 K HA 0.104 4.425 4.320 0.003 0.000 0.197 30 K C 1.761 178.312 176.600 -0.082 0.000 1.041 30 K CA 0.385 56.624 56.287 -0.080 0.000 0.970 30 K CB 0.659 33.125 32.500 -0.057 0.000 0.773 30 K HN 0.216 nan 8.250 nan 0.000 0.479 31 I N 0.515 121.021 120.570 -0.107 0.000 2.947 31 I HA -0.120 4.052 4.170 0.003 0.000 0.263 31 I C 2.249 178.293 176.117 -0.121 0.000 1.130 31 I CA 0.187 61.428 61.300 -0.097 0.000 1.448 31 I CB -0.050 37.898 38.000 -0.086 0.000 1.222 31 I HN 0.038 nan 8.210 nan 0.000 0.453 32 K N 1.079 121.353 120.400 -0.210 0.000 2.184 32 K HA -0.265 4.057 4.320 0.003 0.000 0.210 32 K C 1.977 178.446 176.600 -0.219 0.000 1.048 32 K CA 1.793 57.848 56.287 -0.387 0.000 0.931 32 K CB -0.071 32.043 32.500 -0.644 0.000 0.718 32 K HN 0.134 nan 8.250 nan 0.000 0.465 33 V N 0.265 120.110 119.914 -0.114 0.000 2.453 33 V HA -0.173 3.949 4.120 0.003 0.000 0.247 33 V C 1.991 178.117 176.094 0.053 0.000 1.048 33 V CA 1.675 63.973 62.300 -0.004 0.000 1.049 33 V CB 0.335 32.150 31.823 -0.014 0.000 0.672 33 V HN 0.353 nan 8.190 nan 0.000 0.457 34 V N -3.470 116.465 119.914 0.036 0.000 3.406 34 V HA 0.091 4.213 4.120 0.003 0.000 0.263 34 V C 1.282 177.473 176.094 0.162 0.000 1.172 34 V CA -0.524 61.823 62.300 0.078 0.000 1.140 34 V CB -1.427 30.419 31.823 0.038 0.000 0.784 34 V HN 0.425 nan 8.190 nan 0.000 0.467 35 C N 1.824 121.216 119.300 0.153 0.000 2.713 35 C HA 0.179 4.641 4.460 0.003 0.000 0.330 35 C C 1.970 177.113 174.990 0.255 0.000 1.416 35 C CA 0.403 59.579 59.018 0.264 0.000 2.351 35 C CB 0.496 28.342 27.740 0.177 0.000 2.388 35 C HN 0.555 nan 8.230 nan 0.000 0.729 36 D N -0.195 120.351 120.400 0.245 0.000 2.201 36 D HA 0.073 4.715 4.640 0.003 0.000 0.209 36 D C 0.649 176.999 176.300 0.084 0.000 0.961 36 D CA 1.166 55.243 54.000 0.129 0.000 0.861 36 D CB -0.017 40.827 40.800 0.074 0.000 0.997 36 D HN 0.708 nan 8.370 nan 0.000 0.486 37 S N -1.132 114.632 115.700 0.107 0.000 2.596 37 S HA 0.657 5.129 4.470 0.003 0.000 0.270 37 S C -1.174 173.538 174.600 0.186 0.000 1.155 37 S CA -1.087 57.114 58.200 0.002 0.000 0.827 37 S CB 1.789 64.861 63.200 -0.214 0.000 1.130 37 S HN 0.251 nan 8.310 nan 0.000 0.467 38 Y N -2.049 118.275 120.300 0.041 0.000 2.655 38 Y HA 0.870 5.422 4.550 0.003 0.000 0.336 38 Y C -1.698 174.242 175.900 0.066 0.000 1.154 38 Y CA -1.562 56.600 58.100 0.103 0.000 1.055 38 Y CB 1.052 39.530 38.460 0.030 0.000 1.295 38 Y HN 0.535 nan 8.280 nan 0.000 0.465 39 V N 1.924 122.010 119.914 0.287 0.000 2.488 39 V HA 0.254 4.376 4.120 0.003 0.000 0.293 39 V C -1.141 175.078 176.094 0.209 0.000 1.027 39 V CA -0.778 61.625 62.300 0.172 0.000 0.862 39 V CB 1.095 32.996 31.823 0.129 0.000 1.008 39 V HN 0.738 nan 8.190 nan 0.000 0.428 40 D N 3.205 123.746 120.400 0.235 0.000 2.425 40 D HA 0.298 4.940 4.640 0.003 0.000 0.247 40 D C 0.722 177.078 176.300 0.093 0.000 1.147 40 D CA 0.274 54.363 54.000 0.148 0.000 0.879 40 D CB 1.794 42.684 40.800 0.150 0.000 1.179 40 D HN 0.392 nan 8.370 nan 0.000 0.456 41 L N 0.828 122.092 121.223 0.068 0.000 2.624 41 L HA 0.435 4.777 4.340 0.003 0.000 0.222 41 L C 0.522 177.430 176.870 0.064 0.000 1.046 41 L CA 0.146 55.021 54.840 0.059 0.000 0.872 41 L CB 0.273 42.360 42.059 0.048 0.000 1.190 41 L HN 0.442 nan 8.230 nan 0.000 0.487 42 A N -0.931 121.935 122.820 0.077 0.000 2.581 42 A HA 0.436 4.758 4.320 0.003 0.000 0.294 42 A C -2.156 175.529 177.584 0.168 0.000 1.035 42 A CA -0.321 51.781 52.037 0.110 0.000 0.684 42 A CB 0.653 19.710 19.000 0.095 0.000 1.282 42 A HN 0.114 nan 8.150 nan 0.000 0.417 43 Y N 2.096 122.423 120.300 0.046 0.000 2.445 43 Y HA 0.508 5.060 4.550 0.002 0.000 0.332 43 Y C -0.611 175.323 175.900 0.057 0.000 1.037 43 Y CA -0.683 57.446 58.100 0.048 0.000 1.296 43 Y CB 1.097 39.572 38.460 0.026 0.000 1.099 43 Y HN 0.873 nan 8.280 nan 0.000 0.496 44 N N 4.380 123.337 118.700 0.428 0.000 2.284 44 N HA 0.486 5.227 4.740 0.003 0.000 0.300 44 N C -0.549 175.124 175.510 0.272 0.000 1.047 44 N CA -0.248 52.937 53.050 0.225 0.000 0.821 44 N CB 1.340 39.952 38.487 0.208 0.000 1.337 44 N HN 0.769 nan 8.380 nan 0.000 0.482 45 R N 0.975 121.538 120.500 0.106 0.000 3.376 45 R HA -0.309 4.033 4.340 0.003 0.000 0.633 45 R C 0.420 176.762 176.300 0.070 0.000 0.241 45 R CA 2.090 58.232 56.100 0.070 0.000 1.946 45 R CB -0.883 29.517 30.300 0.166 0.000 0.816 45 R HN 0.778 nan 8.270 nan 0.000 0.639 46 E N 0.216 120.325 120.200 -0.151 0.000 2.501 46 E HA -0.151 4.201 4.350 0.003 0.000 0.203 46 E C -0.182 176.182 176.600 -0.394 0.000 1.072 46 E CA 1.077 57.287 56.400 -0.315 0.000 0.885 46 E CB -0.289 29.072 29.700 -0.565 0.000 0.813 46 E HN 0.355 nan 8.360 nan 0.000 0.556 47 Y N 1.501 121.914 120.300 0.189 0.000 2.958 47 Y HA 0.238 4.789 4.550 0.002 0.000 0.336 47 Y C 0.139 176.065 175.900 0.044 0.000 1.160 47 Y CA -0.956 57.200 58.100 0.094 0.000 1.292 47 Y CB 0.407 38.928 38.460 0.101 0.000 1.306 47 Y HN -0.166 nan 8.280 nan 0.000 0.547 48 K N 1.824 122.157 120.400 -0.113 0.000 2.349 48 K HA 0.393 4.715 4.320 0.003 0.000 0.288 48 K C -0.364 176.167 176.600 -0.116 0.000 1.058 48 K CA 0.112 56.201 56.287 -0.330 0.000 0.953 48 K CB 0.519 32.572 32.500 -0.744 0.000 0.997 48 K HN 0.422 nan 8.250 nan 0.000 0.477 49 S N 1.941 117.620 115.700 -0.036 0.000 2.621 49 S HA 0.674 5.145 4.470 0.003 0.000 0.302 49 S C -1.259 173.334 174.600 -0.010 0.000 1.093 49 S CA -0.760 57.440 58.200 -0.001 0.000 1.017 49 S CB 1.975 65.201 63.200 0.043 0.000 1.077 49 S HN 0.407 nan 8.310 nan 0.000 0.517 50 V N 1.529 121.441 119.914 -0.004 0.000 2.966 50 V HA 0.256 4.377 4.120 0.003 0.000 0.288 50 V C -1.132 174.956 176.094 -0.010 0.000 1.380 50 V CA -0.705 61.593 62.300 -0.004 0.000 0.966 50 V CB 2.191 33.977 31.823 -0.062 0.000 1.115 50 V HN 0.895 nan 8.190 nan 0.000 0.436 51 E N 2.475 122.681 120.200 0.011 0.000 2.081 51 E HA 0.422 4.773 4.350 0.003 0.000 0.281 51 E C -0.898 175.638 176.600 -0.108 0.000 0.986 51 E CA -0.323 56.035 56.400 -0.070 0.000 0.796 51 E CB 1.034 30.728 29.700 -0.010 0.000 1.085 51 E HN 0.757 nan 8.360 nan 0.000 0.398 52 C N 4.329 123.426 119.300 -0.338 0.000 2.401 52 C HA 0.344 4.806 4.460 0.003 0.000 0.365 52 C C -0.148 174.439 174.990 -0.672 0.000 1.250 52 C CA -0.528 58.228 59.018 -0.437 0.000 2.131 52 C CB -0.029 27.315 27.740 -0.660 0.000 2.445 52 C HN 0.673 nan 8.230 nan 0.000 0.550 53 H N 2.095 121.027 119.070 -0.230 0.000 2.646 53 H HA 0.399 4.957 4.556 0.003 0.000 0.328 53 H C -1.343 174.016 175.328 0.052 0.000 0.998 53 H CA -0.112 55.868 56.048 -0.114 0.000 1.225 53 H CB 1.575 31.315 29.762 -0.037 0.000 1.457 53 H HN 0.739 nan 8.280 nan 0.000 0.505 54 Y N 2.038 122.364 120.300 0.043 0.000 2.479 54 Y HA 0.103 4.655 4.550 0.003 0.000 0.338 54 Y C -0.099 175.895 175.900 0.156 0.000 1.055 54 Y CA -1.011 57.167 58.100 0.129 0.000 1.023 54 Y CB 1.134 39.715 38.460 0.202 0.000 1.287 54 Y HN 0.610 nan 8.280 nan 0.000 0.447 55 K N 4.367 124.639 120.400 -0.213 0.000 3.078 55 K HA -0.260 4.062 4.320 0.003 0.000 0.261 55 K C 0.819 177.423 176.600 0.006 0.000 0.947 55 K CA 1.249 57.443 56.287 -0.156 0.000 0.702 55 K CB -1.680 30.712 32.500 -0.180 0.000 1.318 55 K HN 1.392 nan 8.250 nan 0.000 0.473 56 G N -0.697 108.128 108.800 0.043 0.000 2.175 56 G HA2 -0.303 3.658 3.960 0.003 0.000 0.244 56 G HA3 -0.303 3.658 3.960 0.003 0.000 0.244 56 G C -0.088 174.877 174.900 0.107 0.000 0.982 56 G CA 0.533 45.672 45.100 0.065 0.000 0.641 56 G HN 0.378 nan 8.290 nan 0.000 0.527 57 Q N -0.072 119.819 119.800 0.151 0.000 2.387 57 Q HA 0.686 5.028 4.340 0.003 0.000 0.273 57 Q C -0.143 175.922 176.000 0.108 0.000 1.089 57 Q CA -0.686 55.221 55.803 0.172 0.000 0.824 57 Q CB 1.529 30.412 28.738 0.241 0.000 1.367 57 Q HN 0.535 nan 8.270 nan 0.000 0.443 58 K N 0.676 121.090 120.400 0.022 0.000 2.207 58 K HA 0.846 5.168 4.320 0.003 0.000 0.255 58 K C -1.076 175.516 176.600 -0.013 0.000 0.941 58 K CA -0.753 55.377 56.287 -0.262 0.000 0.825 58 K CB 1.331 33.608 32.500 -0.372 0.000 1.119 58 K HN 0.496 nan 8.250 nan 0.000 0.430 59 F N -0.881 118.992 119.950 -0.127 0.000 2.688 59 F HA 0.399 4.927 4.527 0.003 0.000 0.308 59 F C -1.599 174.162 175.800 -0.065 0.000 1.117 59 F CA -1.619 56.340 58.000 -0.069 0.000 0.976 59 F CB 0.412 39.391 39.000 -0.034 0.000 1.291 59 F HN 0.240 nan 8.300 nan 0.000 0.439 60 L N 2.063 123.368 121.223 0.138 0.000 2.473 60 L HA 0.379 4.720 4.340 0.003 0.000 0.268 60 L C 0.003 176.959 176.870 0.143 0.000 1.215 60 L CA -0.208 54.674 54.840 0.070 0.000 0.823 60 L CB 0.998 43.097 42.059 0.066 0.000 1.099 60 L HN 0.968 nan 8.230 nan 0.000 0.483 61 C N 3.527 122.860 119.300 0.055 0.000 2.383 61 C HA 0.762 5.223 4.460 0.003 0.000 0.330 61 C C -0.729 174.266 174.990 0.008 0.000 1.168 61 C CA -0.486 58.564 59.018 0.053 0.000 1.374 61 C CB -0.006 27.742 27.740 0.014 0.000 2.014 61 C HN 0.477 nan 8.230 nan 0.000 0.439 62 V N 5.884 125.816 119.914 0.030 0.000 2.709 62 V HA 0.685 4.807 4.120 0.003 0.000 0.308 62 V C 0.052 176.150 176.094 0.006 0.000 1.062 62 V CA -0.327 61.996 62.300 0.038 0.000 0.901 62 V CB 2.224 34.107 31.823 0.101 0.000 1.003 62 V HN 0.907 nan 8.190 nan 0.000 0.425 63 S N 2.046 117.724 115.700 -0.037 0.000 2.451 63 S HA 0.455 4.926 4.470 0.003 0.000 0.301 63 S C 0.314 174.854 174.600 -0.100 0.000 1.116 63 S CA -0.647 57.447 58.200 -0.176 0.000 1.093 63 S CB 0.765 63.834 63.200 -0.218 0.000 1.017 63 S HN 0.957 nan 8.310 nan 0.000 0.482 64 H N 1.968 121.073 119.070 0.058 0.000 2.507 64 H HA 0.350 4.908 4.556 0.004 0.000 0.294 64 H C 1.149 176.384 175.328 -0.155 0.000 1.064 64 H CA -0.337 55.714 56.048 0.005 0.000 1.138 64 H CB -0.948 28.756 29.762 -0.096 0.000 1.515 64 H HN 1.005 nan 8.280 nan 0.000 0.547 65 G N 1.288 109.996 108.800 -0.154 0.000 2.625 65 G HA2 -0.335 3.626 3.960 0.003 0.000 0.311 65 G HA3 -0.335 3.626 3.960 0.003 0.000 0.311 65 G C -0.214 174.712 174.900 0.042 0.000 1.324 65 G CA 0.134 45.175 45.100 -0.098 0.000 0.918 65 G HN 0.321 nan 8.290 nan 0.000 0.556 66 V N 2.093 121.999 119.914 -0.013 0.000 2.389 66 V HA 0.623 4.745 4.120 0.003 0.000 0.264 66 V C 1.126 177.222 176.094 0.005 0.000 1.049 66 V CA 1.378 63.682 62.300 0.007 0.000 0.932 66 V CB -0.164 31.634 31.823 -0.041 0.000 1.011 66 V HN 2.542 nan 8.190 nan 0.000 0.475 67 G N 4.223 113.036 108.800 0.021 0.000 2.515 67 G HA2 -0.079 3.882 3.960 0.003 0.000 0.686 67 G HA3 -0.079 3.882 3.960 0.003 0.000 0.686 67 G C 0.355 175.235 174.900 -0.033 0.000 1.274 67 G CA -0.146 44.959 45.100 0.008 0.000 0.874 67 G HN 0.509 nan 8.290 nan 0.000 0.631 68 S N -0.072 115.613 115.700 -0.024 0.000 2.395 68 S HA 0.167 4.639 4.470 0.003 0.000 0.225 68 S C 2.737 177.289 174.600 -0.079 0.000 1.027 68 S CA 2.006 60.177 58.200 -0.047 0.000 0.965 68 S CB -0.204 62.996 63.200 0.001 0.000 0.812 68 S HN 1.626 nan 8.310 nan 0.000 0.482 69 A N 1.193 123.983 122.820 -0.051 0.000 1.929 69 A HA 0.186 4.508 4.320 0.003 0.000 0.216 69 A C 2.193 179.723 177.584 -0.090 0.000 1.176 69 A CA 1.515 53.519 52.037 -0.056 0.000 0.628 69 A CB -1.061 17.924 19.000 -0.024 0.000 0.816 69 A HN 0.503 nan 8.150 nan 0.000 0.444 70 G N -0.577 108.179 108.800 -0.073 0.000 2.396 70 G HA2 -0.202 3.759 3.960 0.003 0.000 0.214 70 G HA3 -0.202 3.759 3.960 0.003 0.000 0.214 70 G C 1.811 176.672 174.900 -0.065 0.000 1.166 70 G CA 1.340 46.419 45.100 -0.035 0.000 0.793 70 G HN 0.869 nan 8.290 nan 0.000 0.533 71 C N 0.956 120.128 119.300 -0.212 0.000 2.429 71 C HA 0.302 4.764 4.460 0.003 0.000 0.277 71 C C 3.212 177.638 174.990 -0.940 0.000 1.262 71 C CA 1.225 59.888 59.018 -0.593 0.000 1.733 71 C CB -1.084 26.204 27.740 -0.754 0.000 2.010 71 C HN 0.508 nan 8.230 nan 0.000 0.483 72 A N 0.906 123.420 122.820 -0.509 0.000 1.948 72 A HA -0.081 4.240 4.320 0.003 0.000 0.220 72 A C 2.447 179.902 177.584 -0.215 0.000 1.177 72 A CA 2.511 54.388 52.037 -0.268 0.000 0.636 72 A CB -1.014 17.921 19.000 -0.108 0.000 0.815 72 A HN 0.618 nan 8.150 nan 0.000 0.449 73 V N -1.182 118.577 119.914 -0.258 0.000 2.427 73 V HA -0.266 3.855 4.120 0.003 0.000 0.248 73 V C 2.660 178.579 176.094 -0.291 0.000 1.051 73 V CA 1.730 63.854 62.300 -0.293 0.000 1.048 73 V CB -0.925 30.593 31.823 -0.508 0.000 0.666 73 V HN 0.851 nan 8.190 nan 0.000 0.456 74 C N 0.396 119.500 119.300 -0.327 0.000 2.455 74 C HA -0.197 4.264 4.460 0.003 0.000 0.281 74 C C 2.605 177.614 174.990 0.032 0.000 1.237 74 C CA 1.134 60.033 59.018 -0.198 0.000 1.726 74 C CB -1.220 26.489 27.740 -0.052 0.000 2.068 74 C HN 0.543 nan 8.230 nan 0.000 0.466 75 F N 1.448 121.399 119.950 0.003 0.000 2.120 75 F HA -0.091 4.437 4.527 0.001 0.000 0.300 75 F C 2.610 178.396 175.800 -0.024 0.000 1.095 75 F CA 1.642 59.638 58.000 -0.007 0.000 1.249 75 F CB -1.521 37.464 39.000 -0.027 0.000 0.995 75 F HN 0.381 nan 8.300 nan 0.000 0.480 76 E N 0.315 120.593 120.200 0.131 0.000 2.106 76 E HA -0.174 4.178 4.350 0.003 0.000 0.192 76 E C 2.096 178.715 176.600 0.032 0.000 0.984 76 E CA 0.997 57.430 56.400 0.056 0.000 0.806 76 E CB -0.243 29.461 29.700 0.006 0.000 0.750 76 E HN 0.564 nan 8.360 nan 0.000 0.458 77 E N 0.278 120.488 120.200 0.015 0.000 2.208 77 E HA -0.071 4.280 4.350 0.003 0.000 0.193 77 E C 2.294 178.908 176.600 0.022 0.000 0.988 77 E CA 0.260 56.665 56.400 0.009 0.000 0.828 77 E CB 0.066 29.758 29.700 -0.013 0.000 0.763 77 E HN 0.208 nan 8.360 nan 0.000 0.478 78 L N 0.220 121.471 121.223 0.047 0.000 1.988 78 L HA -0.196 4.145 4.340 0.003 0.000 0.207 78 L C 2.597 179.481 176.870 0.024 0.000 1.071 78 L CA 1.003 55.871 54.840 0.048 0.000 0.744 78 L CB -0.494 41.617 42.059 0.086 0.000 0.893 78 L HN 0.259 nan 8.230 nan 0.000 0.433 79 C N -0.770 118.547 119.300 0.028 0.000 2.446 79 C HA -0.094 4.368 4.460 0.003 0.000 0.279 79 C C 2.702 177.693 174.990 0.002 0.000 1.366 79 C CA 0.202 59.224 59.018 0.006 0.000 1.763 79 C CB -0.921 26.825 27.740 0.011 0.000 1.929 79 C HN 0.521 nan 8.230 nan 0.000 0.509 80 Q N 0.530 120.335 119.800 0.008 0.000 2.297 80 Q HA -0.030 4.311 4.340 0.003 0.000 0.204 80 Q C 1.651 177.652 176.000 0.000 0.000 0.962 80 Q CA 0.810 56.615 55.803 0.004 0.000 0.879 80 Q CB -0.053 28.688 28.738 0.006 0.000 0.947 80 Q HN 0.738 nan 8.270 nan 0.000 0.462 81 N N -1.702 116.998 118.700 -0.000 0.000 2.294 81 N HA 0.073 4.814 4.740 0.003 0.000 0.186 81 N C 0.550 176.053 175.510 -0.011 0.000 1.107 81 N CA 0.823 53.871 53.050 -0.003 0.000 0.884 81 N CB 1.736 40.224 38.487 0.002 0.000 1.030 81 N HN 0.255 nan 8.380 nan 0.000 0.482 82 G N 0.633 109.422 108.800 -0.019 0.000 2.240 82 G HA2 -0.035 3.927 3.960 0.003 0.000 0.181 82 G HA3 -0.035 3.927 3.960 0.003 0.000 0.181 82 G C -0.117 174.741 174.900 -0.070 0.000 1.028 82 G CA -0.096 44.980 45.100 -0.040 0.000 0.760 82 G HN 0.377 nan 8.290 nan 0.000 0.508 83 A N 0.369 123.156 122.820 -0.056 0.000 2.440 83 A HA 0.677 4.999 4.320 0.003 0.000 0.251 83 A C 1.276 178.787 177.584 -0.121 0.000 1.089 83 A CA 0.404 52.393 52.037 -0.080 0.000 0.779 83 A CB 0.566 19.543 19.000 -0.038 0.000 1.022 83 A HN 0.123 nan 8.150 nan 0.000 0.492 84 K N 0.902 121.176 120.400 -0.211 0.000 2.365 84 K HA 0.249 4.570 4.320 0.003 0.000 0.195 84 K C -0.381 176.128 176.600 -0.151 0.000 1.079 84 K CA 0.732 56.869 56.287 -0.249 0.000 0.979 84 K CB 0.682 32.818 32.500 -0.608 0.000 0.929 84 K HN 0.476 nan 8.250 nan 0.000 0.523 85 V N 2.125 121.957 119.914 -0.137 0.000 2.686 85 V HA 0.456 4.578 4.120 0.003 0.000 0.306 85 V C -0.910 175.135 176.094 -0.082 0.000 1.065 85 V CA -0.771 61.486 62.300 -0.073 0.000 0.894 85 V CB 2.433 34.243 31.823 -0.022 0.000 1.004 85 V HN -0.002 nan 8.190 nan 0.000 0.424 86 I N 5.694 126.208 120.570 -0.093 0.000 2.500 86 I HA 0.529 4.700 4.170 0.003 0.000 0.286 86 I C -1.003 175.039 176.117 -0.124 0.000 1.063 86 I CA -0.229 61.005 61.300 -0.109 0.000 1.062 86 I CB 2.000 39.911 38.000 -0.149 0.000 1.223 86 I HN 0.420 nan 8.210 nan 0.000 0.435 87 I N 5.554 126.064 120.570 -0.100 0.000 2.441 87 I HA 0.475 4.647 4.170 0.003 0.000 0.295 87 I C -0.051 176.035 176.117 -0.052 0.000 0.994 87 I CA -0.585 60.662 61.300 -0.089 0.000 1.144 87 I CB 1.968 39.908 38.000 -0.100 0.000 1.314 87 I HN 0.527 nan 8.210 nan 0.000 0.445 88 R N 5.050 125.529 120.500 -0.034 0.000 2.393 88 R HA 0.817 5.159 4.340 0.003 0.000 0.310 88 R C -1.186 175.133 176.300 0.032 0.000 0.968 88 R CA -0.378 55.749 56.100 0.045 0.000 0.867 88 R CB 1.472 31.814 30.300 0.070 0.000 1.124 88 R HN 0.750 nan 8.270 nan 0.000 0.450 89 A N 2.823 125.667 122.820 0.041 0.000 2.331 89 A HA 0.802 5.124 4.320 0.003 0.000 0.320 89 A C -0.403 177.206 177.584 0.041 0.000 1.138 89 A CA -0.155 51.893 52.037 0.018 0.000 0.790 89 A CB 1.694 20.686 19.000 -0.013 0.000 1.206 89 A HN 0.938 nan 8.150 nan 0.000 0.470 90 G N 0.038 108.862 108.800 0.041 0.000 2.677 90 G HA2 0.655 4.616 3.960 0.003 0.000 0.283 90 G HA3 0.655 4.616 3.960 0.003 0.000 0.283 90 G C -0.439 174.487 174.900 0.043 0.000 1.221 90 G CA 0.355 45.486 45.100 0.052 0.000 0.851 90 G HN 1.703 nan 8.290 nan 0.000 0.504 91 S N -1.919 113.814 115.700 0.054 0.000 2.638 91 S HA 0.828 5.300 4.470 0.003 0.000 0.302 91 S C -0.192 174.445 174.600 0.062 0.000 1.096 91 S CA -0.062 58.169 58.200 0.052 0.000 0.953 91 S CB 1.256 64.486 63.200 0.049 0.000 1.107 91 S HN 2.235 nan 8.310 nan 0.000 0.503 92 C N -0.780 118.556 119.300 0.059 0.000 3.321 92 C HA 0.972 5.433 4.460 0.003 0.000 0.329 92 C C 0.297 175.316 174.990 0.049 0.000 1.394 92 C CA -0.273 58.776 59.018 0.052 0.000 1.291 92 C CB 0.740 28.499 27.740 0.032 0.000 1.606 92 C HN 1.317 nan 8.230 nan 0.000 0.463 93 G N 0.328 109.143 108.800 0.024 0.000 2.441 93 G HA2 0.600 4.562 3.960 0.003 0.000 0.334 93 G HA3 0.600 4.562 3.960 0.003 0.000 0.334 93 G C -0.607 174.263 174.900 -0.049 0.000 1.161 93 G CA -0.144 44.957 45.100 0.001 0.000 0.935 93 G HN 1.362 nan 8.290 nan 0.000 0.488 94 S N -0.105 115.568 115.700 -0.045 0.000 2.523 94 S HA 0.235 4.707 4.470 0.003 0.000 0.275 94 S C 1.184 175.755 174.600 -0.047 0.000 1.281 94 S CA -0.732 57.440 58.200 -0.046 0.000 1.050 94 S CB 0.439 63.624 63.200 -0.024 0.000 0.937 94 S HN 0.405 nan 8.310 nan 0.000 0.492 95 L N 3.639 124.862 121.223 0.001 0.000 2.607 95 L HA 0.252 4.594 4.340 0.003 0.000 0.228 95 L C 0.561 177.549 176.870 0.197 0.000 1.123 95 L CA 0.118 55.059 54.840 0.168 0.000 0.890 95 L CB -0.038 42.088 42.059 0.112 0.000 1.103 95 L HN 0.554 nan 8.230 nan 0.000 0.468 96 Q N -0.063 119.771 119.800 0.057 0.000 2.773 96 Q HA 0.231 4.572 4.340 0.003 0.000 0.373 96 Q C -1.784 174.208 176.000 -0.014 0.000 0.940 96 Q CA -1.769 54.030 55.803 -0.006 0.000 1.015 96 Q CB 0.805 29.491 28.738 -0.087 0.000 1.349 96 Q HN 0.024 nan 8.270 nan 0.000 0.413 97 P HA -0.217 nan 4.420 nan 0.000 0.226 97 P C 0.120 177.427 177.300 0.011 0.000 1.154 97 P CA 1.703 64.828 63.100 0.042 0.000 0.918 97 P CB 0.366 32.094 31.700 0.046 0.000 0.790 98 D N -2.505 117.892 120.400 -0.005 0.000 2.463 98 D HA 0.164 4.805 4.640 0.003 0.000 0.224 98 D C 1.207 177.509 176.300 0.004 0.000 1.174 98 D CA -0.065 53.938 54.000 0.004 0.000 0.829 98 D CB -0.049 40.754 40.800 0.003 0.000 0.993 98 D HN 0.109 nan 8.370 nan 0.000 0.497 99 L N -0.922 120.283 121.223 -0.030 0.000 2.713 99 L HA 0.424 4.765 4.340 0.003 0.000 0.223 99 L C -0.353 176.434 176.870 -0.139 0.000 1.040 99 L CA 0.441 55.258 54.840 -0.039 0.000 0.894 99 L CB 0.778 42.792 42.059 -0.075 0.000 1.361 99 L HN -0.222 nan 8.230 nan 0.000 0.490 100 I N 1.511 121.929 120.570 -0.253 0.000 2.330 100 I HA 0.284 4.455 4.170 0.003 0.000 0.286 100 I C -0.448 175.624 176.117 -0.076 0.000 1.025 100 I CA -0.213 60.892 61.300 -0.325 0.000 1.197 100 I CB 0.999 38.714 38.000 -0.475 0.000 1.358 100 I HN 0.070 nan 8.210 nan 0.000 0.467 101 K N 4.350 124.765 120.400 0.026 0.000 2.303 101 K HA 0.522 4.844 4.320 0.003 0.000 0.233 101 K C 0.051 176.694 176.600 0.071 0.000 1.046 101 K CA -1.107 55.212 56.287 0.053 0.000 0.895 101 K CB 0.838 33.379 32.500 0.069 0.000 1.220 101 K HN 0.341 nan 8.250 nan 0.000 0.470 102 R N 0.844 121.384 120.500 0.068 0.000 2.480 102 R HA -0.029 4.313 4.340 0.003 0.000 0.303 102 R C 0.231 176.577 176.300 0.078 0.000 0.985 102 R CA 1.656 57.797 56.100 0.068 0.000 1.051 102 R CB -0.773 29.564 30.300 0.062 0.000 0.935 102 R HN 0.910 nan 8.270 nan 0.000 0.410 103 G N 3.494 112.342 108.800 0.079 0.000 2.213 103 G HA2 -0.216 3.745 3.960 0.003 0.000 0.226 103 G HA3 -0.216 3.745 3.960 0.003 0.000 0.226 103 G C -0.200 174.761 174.900 0.102 0.000 0.992 103 G CA 0.149 45.299 45.100 0.084 0.000 0.632 103 G HN 0.661 nan 8.290 nan 0.000 0.511 104 D N 0.234 120.716 120.400 0.136 0.000 2.361 104 D HA 0.552 5.194 4.640 0.003 0.000 0.239 104 D C 0.757 177.161 176.300 0.173 0.000 1.200 104 D CA 0.356 54.477 54.000 0.201 0.000 0.915 104 D CB 0.954 41.983 40.800 0.382 0.000 1.170 104 D HN 0.343 nan 8.370 nan 0.000 0.444 105 I N 0.593 121.274 120.570 0.186 0.000 2.436 105 I HA 0.201 4.373 4.170 0.003 0.000 0.289 105 I C -0.399 175.822 176.117 0.174 0.000 1.010 105 I CA -0.763 60.609 61.300 0.119 0.000 1.098 105 I CB 1.961 39.985 38.000 0.041 0.000 1.266 105 I HN 0.254 nan 8.210 nan 0.000 0.434 106 C N 7.661 127.045 119.300 0.139 0.000 2.382 106 C HA 0.658 5.120 4.460 0.003 0.000 0.327 106 C C -0.214 174.823 174.990 0.077 0.000 1.250 106 C CA -0.522 58.585 59.018 0.148 0.000 1.707 106 C CB 0.252 28.068 27.740 0.128 0.000 2.272 106 C HN 0.699 nan 8.230 nan 0.000 0.506 107 I N 5.841 126.449 120.570 0.064 0.000 2.328 107 I HA 0.320 4.491 4.170 0.003 0.000 0.287 107 I C -0.087 176.109 176.117 0.132 0.000 1.012 107 I CA -0.080 61.236 61.300 0.026 0.000 1.195 107 I CB 0.694 38.626 38.000 -0.113 0.000 1.350 107 I HN 0.630 nan 8.210 nan 0.000 0.464 108 C N 4.186 123.567 119.300 0.134 0.000 2.358 108 C HA 0.278 4.739 4.460 0.003 0.000 0.342 108 C C 1.374 176.470 174.990 0.177 0.000 1.234 108 C CA -0.520 58.585 59.018 0.146 0.000 1.969 108 C CB 0.681 28.464 27.740 0.072 0.000 2.346 108 C HN 0.931 nan 8.230 nan 0.000 0.525 109 N N 0.748 119.517 118.700 0.114 0.000 2.257 109 N HA 0.410 5.151 4.740 0.003 0.000 0.200 109 N C -0.149 175.329 175.510 -0.053 0.000 1.163 109 N CA 0.221 53.266 53.050 -0.008 0.000 0.891 109 N CB 0.469 38.776 38.487 -0.300 0.000 1.067 109 N HN 0.776 nan 8.380 nan 0.000 0.497 110 A N -0.254 122.546 122.820 -0.034 0.000 2.593 110 A HA 0.920 5.241 4.320 0.003 0.000 0.290 110 A C -1.588 175.970 177.584 -0.043 0.000 1.126 110 A CA -0.436 51.571 52.037 -0.050 0.000 0.695 110 A CB 1.431 20.391 19.000 -0.066 0.000 1.290 110 A HN 0.405 nan 8.150 nan 0.000 0.414 111 A N -0.474 122.312 122.820 -0.057 0.000 2.594 111 A HA 0.717 5.039 4.320 0.003 0.000 0.291 111 A C -1.141 176.382 177.584 -0.103 0.000 1.105 111 A CA -0.444 51.549 52.037 -0.073 0.000 0.694 111 A CB 0.871 19.837 19.000 -0.056 0.000 1.291 111 A HN 1.474 nan 8.150 nan 0.000 0.410 112 V N 1.368 121.180 119.914 -0.170 0.000 2.546 112 V HA 0.278 4.399 4.120 0.003 0.000 0.284 112 V C 0.639 176.660 176.094 -0.122 0.000 1.050 112 V CA -0.201 61.961 62.300 -0.229 0.000 0.981 112 V CB 1.166 32.643 31.823 -0.577 0.000 0.990 112 V HN 0.782 nan 8.190 nan 0.000 0.474 113 R N 3.177 123.655 120.500 -0.037 0.000 4.071 113 R HA 0.165 4.507 4.340 0.003 0.000 0.220 113 R C 0.376 176.782 176.300 0.177 0.000 1.614 113 R CA -0.026 56.089 56.100 0.025 0.000 1.505 113 R CB 0.073 30.354 30.300 -0.031 0.000 1.384 113 R HN 0.706 nan 8.270 nan 0.000 0.758 114 E N 2.013 122.267 120.200 0.090 0.000 2.411 114 E HA -0.022 4.330 4.350 0.003 0.000 0.228 114 E C -0.309 176.363 176.600 0.121 0.000 1.169 114 E CA -0.241 56.231 56.400 0.120 0.000 1.421 114 E CB 0.176 29.909 29.700 0.055 0.000 1.333 114 E HN 0.424 nan 8.360 nan 0.000 0.434 115 D N -0.779 119.718 120.400 0.163 0.000 2.494 115 D HA 0.176 4.817 4.640 0.003 0.000 0.256 115 D C 0.944 177.394 176.300 0.249 0.000 1.197 115 D CA -0.509 53.579 54.000 0.147 0.000 1.096 115 D CB 0.470 41.323 40.800 0.089 0.000 1.191 115 D HN -0.028 nan 8.370 nan 0.000 0.608 116 R N -1.234 119.389 120.500 0.206 0.000 2.716 116 R HA 0.234 4.576 4.340 0.003 0.000 0.186 116 R C 1.853 178.255 176.300 0.170 0.000 0.830 116 R CA 0.742 56.979 56.100 0.228 0.000 1.059 116 R CB -0.696 29.663 30.300 0.098 0.000 1.531 116 R HN 0.238 nan 8.270 nan 0.000 0.633 117 V N 1.726 121.687 119.914 0.079 0.000 2.363 117 V HA -0.311 3.811 4.120 0.003 0.000 0.254 117 V C 1.979 178.068 176.094 -0.009 0.000 1.074 117 V CA 2.444 64.759 62.300 0.025 0.000 1.069 117 V CB -0.964 30.860 31.823 0.002 0.000 0.659 117 V HN 0.495 nan 8.190 nan 0.000 0.455 118 S N -1.133 114.533 115.700 -0.058 0.000 2.395 118 S HA -0.133 4.339 4.470 0.003 0.000 0.225 118 S C 1.794 176.291 174.600 -0.173 0.000 1.027 118 S CA 0.826 58.939 58.200 -0.145 0.000 0.965 118 S CB -0.604 62.466 63.200 -0.216 0.000 0.812 118 S HN 0.701 nan 8.310 nan 0.000 0.482 119 H N 1.344 120.406 119.070 -0.013 0.000 2.543 119 H HA 0.195 4.766 4.556 0.025 0.000 0.286 119 H C 1.472 176.766 175.328 -0.058 0.000 1.037 119 H CA 0.875 56.908 56.048 -0.024 0.000 1.250 119 H CB -0.088 29.678 29.762 0.007 0.000 1.373 119 H HN 0.413 nan 8.280 nan 0.000 0.580 120 L N 0.027 121.270 121.223 0.033 0.000 2.590 120 L HA 0.075 4.417 4.340 0.003 0.000 0.227 120 L C 1.913 178.743 176.870 -0.067 0.000 1.099 120 L CA 0.110 54.944 54.840 -0.011 0.000 0.872 120 L CB 0.285 42.346 42.059 0.004 0.000 1.088 120 L HN 0.144 nan 8.230 nan 0.000 0.479 121 L N -0.879 120.287 121.223 -0.094 0.000 2.262 121 L HA 0.235 4.577 4.340 0.003 0.000 0.197 121 L C 0.530 177.261 176.870 -0.232 0.000 1.073 121 L CA 0.702 55.458 54.840 -0.140 0.000 0.800 121 L CB 0.315 42.302 42.059 -0.120 0.000 0.987 121 L HN 0.101 nan 8.230 nan 0.000 0.470 122 I N -2.483 117.932 120.570 -0.259 0.000 3.195 122 I HA 0.373 4.545 4.170 0.003 0.000 0.313 122 I C -0.442 175.526 176.117 -0.249 0.000 1.237 122 I CA -0.708 60.366 61.300 -0.376 0.000 0.963 122 I CB 2.054 39.724 38.000 -0.549 0.000 1.278 122 I HN -0.048 nan 8.210 nan 0.000 0.460 123 H N 2.351 121.393 119.070 -0.048 0.000 2.551 123 H HA 0.275 4.826 4.556 -0.008 0.000 0.358 123 H C 0.717 176.126 175.328 0.135 0.000 1.151 123 H CA 0.580 56.662 56.048 0.056 0.000 1.374 123 H CB 1.219 31.011 29.762 0.049 0.000 1.473 123 H HN 0.820 nan 8.280 nan 0.000 0.574 124 G N 1.357 110.359 108.800 0.337 0.000 2.708 124 G HA2 -0.165 3.796 3.960 0.003 0.000 0.210 124 G HA3 -0.165 3.796 3.960 0.003 0.000 0.210 124 G C 0.918 175.969 174.900 0.253 0.000 1.141 124 G CA 0.103 45.411 45.100 0.346 0.000 0.788 124 G HN 0.541 nan 8.290 nan 0.000 0.531 125 D N -0.201 120.345 120.400 0.244 0.000 2.234 125 D HA -0.007 4.635 4.640 0.003 0.000 0.205 125 D C 0.746 177.168 176.300 0.203 0.000 0.962 125 D CA -0.189 53.922 54.000 0.184 0.000 0.855 125 D CB -0.059 40.828 40.800 0.146 0.000 0.951 125 D HN 0.320 nan 8.370 nan 0.000 0.500 126 F N 2.633 122.622 119.950 0.065 0.000 2.607 126 F HA 0.030 4.556 4.527 -0.002 0.000 0.374 126 F C -1.507 174.296 175.800 0.005 0.000 1.104 126 F CA -1.478 56.539 58.000 0.029 0.000 1.296 126 F CB 0.481 39.490 39.000 0.016 0.000 1.085 126 F HN -0.114 nan 8.300 nan 0.000 0.584 127 P HA 0.138 nan 4.420 nan 0.000 0.271 127 P C -1.486 175.714 177.300 -0.167 0.000 1.216 127 P CA -0.386 62.578 63.100 -0.226 0.000 0.771 127 P CB 1.074 32.585 31.700 -0.316 0.000 0.864 128 A N 3.687 126.465 122.820 -0.071 0.000 2.294 128 A HA 0.537 4.859 4.320 0.003 0.000 0.316 128 A C -0.305 177.235 177.584 -0.074 0.000 1.359 128 A CA -0.431 51.578 52.037 -0.047 0.000 0.956 128 A CB 0.080 19.064 19.000 -0.026 0.000 1.155 128 A HN 0.362 nan 8.150 nan 0.000 0.544 129 V N 2.370 122.233 119.914 -0.084 0.000 2.760 129 V HA 0.686 4.808 4.120 0.003 0.000 0.309 129 V C 0.934 176.991 176.094 -0.061 0.000 1.077 129 V CA -0.289 61.959 62.300 -0.087 0.000 0.910 129 V CB 1.771 33.522 31.823 -0.120 0.000 1.008 129 V HN 1.057 nan 8.190 nan 0.000 0.424 130 G N 1.328 110.097 108.800 -0.051 0.000 2.588 130 G HA2 0.409 4.371 3.960 0.003 0.000 0.278 130 G HA3 0.409 4.371 3.960 0.003 0.000 0.278 130 G C -0.916 173.977 174.900 -0.011 0.000 1.307 130 G CA -0.136 44.949 45.100 -0.024 0.000 1.016 130 G HN 0.730 nan 8.290 nan 0.000 0.503 131 D N -1.693 118.715 120.400 0.014 0.000 2.175 131 D HA 0.280 4.922 4.640 0.003 0.000 0.248 131 D C 1.061 177.410 176.300 0.082 0.000 1.047 131 D CA -0.690 53.337 54.000 0.045 0.000 0.883 131 D CB 1.066 41.890 40.800 0.040 0.000 1.180 131 D HN 0.098 nan 8.370 nan 0.000 0.438 132 F N 3.006 122.952 119.950 -0.006 0.000 2.095 132 F HA -0.159 4.369 4.527 0.002 0.000 0.298 132 F C 1.392 177.264 175.800 0.120 0.000 1.104 132 F CA 1.753 59.771 58.000 0.030 0.000 1.232 132 F CB -0.342 38.653 39.000 -0.008 0.000 0.987 132 F HN 0.438 nan 8.300 nan 0.000 0.475 133 D N 0.511 120.614 120.400 -0.494 0.000 2.108 133 D HA -0.224 4.418 4.640 0.003 0.000 0.190 133 D C 2.425 178.518 176.300 -0.345 0.000 0.995 133 D CA 2.612 56.278 54.000 -0.557 0.000 0.834 133 D CB -0.563 40.140 40.800 -0.161 0.000 0.967 133 D HN 0.187 nan 8.370 nan 0.000 0.446 134 V N 0.047 119.870 119.914 -0.152 0.000 2.317 134 V HA -0.316 3.805 4.120 0.003 0.000 0.251 134 V C 2.044 178.086 176.094 -0.086 0.000 1.065 134 V CA 2.064 64.307 62.300 -0.095 0.000 1.049 134 V CB -0.756 31.042 31.823 -0.042 0.000 0.651 134 V HN 0.361 nan 8.190 nan 0.000 0.450 135 Y N 0.992 121.174 120.300 -0.197 0.000 2.263 135 Y HA -0.206 4.346 4.550 0.004 0.000 0.292 135 Y C 2.303 178.094 175.900 -0.183 0.000 1.130 135 Y CA 2.073 60.087 58.100 -0.144 0.000 1.179 135 Y CB -0.206 38.214 38.460 -0.066 0.000 0.998 135 Y HN 0.388 nan 8.280 nan 0.000 0.532 136 D N -0.428 119.831 120.400 -0.234 0.000 2.097 136 D HA -0.200 4.442 4.640 0.003 0.000 0.197 136 D C 2.334 178.480 176.300 -0.257 0.000 0.984 136 D CA 2.355 56.177 54.000 -0.297 0.000 0.826 136 D CB -0.400 40.073 40.800 -0.545 0.000 0.973 136 D HN 0.488 nan 8.370 nan 0.000 0.460 137 T N -1.155 113.254 114.554 -0.242 0.000 2.708 137 T HA -0.172 4.180 4.350 0.003 0.000 0.266 137 T C 2.078 176.681 174.700 -0.161 0.000 1.037 137 T CA 1.188 63.187 62.100 -0.169 0.000 1.146 137 T CB -0.679 68.105 68.868 -0.140 0.000 0.865 137 T HN 0.082 nan 8.240 nan 0.000 0.435 138 L N 2.267 123.380 121.223 -0.183 0.000 2.081 138 L HA -0.052 4.289 4.340 0.003 0.000 0.212 138 L C 2.738 179.486 176.870 -0.203 0.000 1.080 138 L CA 1.591 56.323 54.840 -0.179 0.000 0.754 138 L CB -1.084 40.868 42.059 -0.179 0.000 0.893 138 L HN 0.409 nan 8.230 nan 0.000 0.433 139 N N -0.644 117.890 118.700 -0.277 0.000 2.216 139 N HA -0.141 4.601 4.740 0.003 0.000 0.183 139 N C 1.786 177.201 175.510 -0.160 0.000 1.017 139 N CA 0.918 53.808 53.050 -0.266 0.000 0.861 139 N CB 0.118 38.380 38.487 -0.374 0.000 0.986 139 N HN 0.285 nan 8.380 nan 0.000 0.428 140 K N 0.234 120.554 120.400 -0.132 0.000 2.243 140 K HA 0.114 4.435 4.320 0.003 0.000 0.201 140 K C 2.077 178.635 176.600 -0.070 0.000 1.051 140 K CA 0.260 56.496 56.287 -0.085 0.000 0.970 140 K CB 0.075 32.535 32.500 -0.066 0.000 0.755 140 K HN 0.144 nan 8.250 nan 0.000 0.465 141 C N 0.243 119.497 119.300 -0.078 0.000 2.429 141 C HA -0.087 4.374 4.460 0.003 0.000 0.277 141 C C 2.706 177.663 174.990 -0.055 0.000 1.262 141 C CA 0.863 59.847 59.018 -0.056 0.000 1.733 141 C CB -0.949 26.757 27.740 -0.057 0.000 2.010 141 C HN 0.550 nan 8.230 nan 0.000 0.483 142 A N 0.026 122.801 122.820 -0.076 0.000 1.917 142 A HA -0.285 4.037 4.320 0.003 0.000 0.219 142 A C 2.281 179.829 177.584 -0.059 0.000 1.182 142 A CA 2.176 54.170 52.037 -0.073 0.000 0.633 142 A CB -0.705 18.239 19.000 -0.093 0.000 0.819 142 A HN 0.705 nan 8.150 nan 0.000 0.448 143 Q N -0.285 119.480 119.800 -0.058 0.000 2.269 143 Q HA -0.088 4.254 4.340 0.003 0.000 0.201 143 Q C 1.428 177.409 176.000 -0.031 0.000 0.946 143 Q CA 1.434 57.210 55.803 -0.045 0.000 0.877 143 Q CB -0.073 28.637 28.738 -0.046 0.000 0.963 143 Q HN 0.807 nan 8.270 nan 0.000 0.472 144 E N -0.015 120.168 120.200 -0.029 0.000 2.371 144 E HA 0.033 4.384 4.350 0.003 0.000 0.194 144 E C 1.358 177.951 176.600 -0.011 0.000 1.012 144 E CA 0.250 56.639 56.400 -0.017 0.000 0.860 144 E CB 0.362 30.053 29.700 -0.015 0.000 0.811 144 E HN 0.289 nan 8.360 nan 0.000 0.502 145 L N 0.562 121.776 121.223 -0.016 0.000 2.728 145 L HA 0.179 4.520 4.340 0.003 0.000 0.238 145 L C -0.127 176.736 176.870 -0.012 0.000 1.143 145 L CA -0.422 54.412 54.840 -0.010 0.000 0.937 145 L CB -0.140 41.911 42.059 -0.014 0.000 1.225 145 L HN 0.068 nan 8.230 nan 0.000 0.507 146 N N 1.103 119.794 118.700 -0.016 0.000 2.614 146 N HA -0.180 4.562 4.740 0.003 0.000 0.276 146 N C -1.349 174.153 175.510 -0.012 0.000 1.119 146 N CA 0.356 53.398 53.050 -0.013 0.000 0.742 146 N CB -0.385 38.101 38.487 -0.002 0.000 0.900 146 N HN 0.024 nan 8.380 nan 0.000 0.549 147 V N 2.841 122.737 119.914 -0.030 0.000 2.624 147 V HA 0.362 4.484 4.120 0.003 0.000 0.294 147 V C -2.054 174.004 176.094 -0.061 0.000 1.077 147 V CA -1.262 61.017 62.300 -0.035 0.000 0.905 147 V CB 2.077 33.872 31.823 -0.048 0.000 1.025 147 V HN 0.237 nan 8.190 nan 0.000 0.440 148 P HA 0.141 nan 4.420 nan 0.000 0.263 148 P C -0.656 176.552 177.300 -0.153 0.000 1.175 148 P CA 0.420 63.440 63.100 -0.133 0.000 0.761 148 P CB 0.454 32.070 31.700 -0.141 0.000 0.794 149 V N 0.413 120.203 119.914 -0.206 0.000 2.925 149 V HA 0.585 4.707 4.120 0.003 0.000 0.311 149 V C -0.649 175.288 176.094 -0.261 0.000 1.104 149 V CA -1.029 61.174 62.300 -0.161 0.000 0.954 149 V CB 1.625 33.394 31.823 -0.090 0.000 1.022 149 V HN 0.165 nan 8.190 nan 0.000 0.427 150 F N 2.040 121.992 119.950 0.004 0.000 2.370 150 F HA 0.589 5.118 4.527 0.004 0.000 0.324 150 F C 0.943 176.757 175.800 0.023 0.000 1.116 150 F CA -0.197 57.814 58.000 0.018 0.000 1.123 150 F CB 1.124 40.140 39.000 0.026 0.000 1.238 150 F HN 0.596 nan 8.300 nan 0.000 0.536 151 N N 0.017 118.875 118.700 0.264 0.000 2.328 151 N HA 0.773 5.515 4.740 0.003 0.000 0.299 151 N C -0.323 175.309 175.510 0.203 0.000 1.179 151 N CA -0.523 52.660 53.050 0.222 0.000 0.793 151 N CB 2.153 40.789 38.487 0.248 0.000 1.366 151 N HN 0.809 nan 8.380 nan 0.000 0.493 152 G N -0.280 108.624 108.800 0.175 0.000 2.321 152 G HA2 0.320 4.281 3.960 0.003 0.000 0.296 152 G HA3 0.320 4.281 3.960 0.003 0.000 0.296 152 G C -1.778 173.161 174.900 0.066 0.000 1.287 152 G CA -0.709 44.453 45.100 0.104 0.000 0.846 152 G HN 0.377 nan 8.290 nan 0.000 0.508 153 I N 1.163 121.751 120.570 0.030 0.000 2.377 153 I HA 0.520 4.692 4.170 0.003 0.000 0.293 153 I C 0.227 176.337 176.117 -0.013 0.000 0.987 153 I CA -0.652 60.648 61.300 -0.000 0.000 1.185 153 I CB 1.835 39.828 38.000 -0.011 0.000 1.341 153 I HN 0.393 nan 8.210 nan 0.000 0.455 154 S N 4.798 120.482 115.700 -0.027 0.000 2.549 154 S HA 0.589 5.061 4.470 0.003 0.000 0.297 154 S C -0.556 173.989 174.600 -0.092 0.000 1.115 154 S CA -0.564 57.611 58.200 -0.041 0.000 1.059 154 S CB 1.418 64.607 63.200 -0.019 0.000 1.046 154 S HN 0.303 nan 8.310 nan 0.000 0.506 155 V N 4.197 124.044 119.914 -0.111 0.000 2.350 155 V HA 0.345 4.466 4.120 0.003 0.000 0.276 155 V C 0.110 176.144 176.094 -0.100 0.000 1.028 155 V CA -0.599 61.596 62.300 -0.175 0.000 0.860 155 V CB 1.194 32.898 31.823 -0.199 0.000 0.990 155 V HN 0.888 nan 8.190 nan 0.000 0.453 156 S N 3.452 119.103 115.700 -0.083 0.000 3.729 156 S HA 0.150 4.621 4.470 0.003 0.000 0.235 156 S C 0.500 175.094 174.600 -0.010 0.000 1.367 156 S CA -0.019 58.164 58.200 -0.028 0.000 0.907 156 S CB 0.213 63.405 63.200 -0.013 0.000 1.471 156 S HN 0.769 nan 8.310 nan 0.000 0.476 157 S N 1.262 116.958 115.700 -0.006 0.000 2.523 157 S HA 0.138 4.609 4.470 0.003 0.000 0.275 157 S C 0.729 175.364 174.600 0.059 0.000 1.281 157 S CA -0.619 57.596 58.200 0.025 0.000 1.050 157 S CB 0.565 63.773 63.200 0.014 0.000 0.937 157 S HN 0.460 nan 8.310 nan 0.000 0.492 158 D N 3.039 123.481 120.400 0.070 0.000 2.317 158 D HA 0.053 4.695 4.640 0.003 0.000 0.211 158 D C 0.407 176.774 176.300 0.112 0.000 0.966 158 D CA 0.790 54.842 54.000 0.086 0.000 0.876 158 D CB 0.044 40.889 40.800 0.077 0.000 0.927 158 D HN 0.510 nan 8.370 nan 0.000 0.519 159 M N 0.426 120.090 119.600 0.106 0.000 2.063 159 M HA 0.091 4.573 4.480 0.003 0.000 0.348 159 M C 0.085 176.472 176.300 0.145 0.000 1.180 159 M CA -0.408 54.972 55.300 0.134 0.000 1.059 159 M CB 0.985 33.644 32.600 0.099 0.000 1.544 159 M HN -0.041 nan 8.290 nan 0.000 0.447 160 Y N 4.946 125.293 120.300 0.079 0.000 2.301 160 Y HA 0.107 4.658 4.550 0.002 0.000 0.295 160 Y C -0.574 175.360 175.900 0.056 0.000 1.119 160 Y CA 1.042 59.169 58.100 0.046 0.000 1.162 160 Y CB 0.492 38.935 38.460 -0.029 0.000 1.046 160 Y HN 0.562 nan 8.280 nan 0.000 0.538 161 Y N 2.702 123.222 120.300 0.367 0.000 2.595 161 Y HA 0.346 4.897 4.550 0.001 0.000 0.336 161 Y C -2.006 173.986 175.900 0.153 0.000 0.996 161 Y CA -2.906 55.367 58.100 0.289 0.000 1.260 161 Y CB 0.159 38.781 38.460 0.270 0.000 1.108 161 Y HN 0.099 nan 8.280 nan 0.000 0.509 162 P HA 0.039 nan 4.420 nan 0.000 0.272 162 P C -0.879 176.502 177.300 0.134 0.000 1.254 162 P CA -0.310 62.857 63.100 0.111 0.000 0.795 162 P CB 0.662 32.371 31.700 0.015 0.000 1.022 163 N N -1.905 116.847 118.700 0.087 0.000 2.469 163 N HA 0.314 5.055 4.740 0.003 0.000 0.286 163 N C 0.252 175.795 175.510 0.055 0.000 1.275 163 N CA -0.957 52.139 53.050 0.077 0.000 0.790 163 N CB 1.237 39.763 38.487 0.066 0.000 1.446 163 N HN 0.187 nan 8.380 nan 0.000 0.501 164 K N -0.181 120.247 120.400 0.047 0.000 2.418 164 K HA 0.172 4.494 4.320 0.003 0.000 0.195 164 K C 0.694 177.310 176.600 0.026 0.000 1.035 164 K CA 0.777 57.086 56.287 0.035 0.000 1.003 164 K CB -0.243 32.276 32.500 0.032 0.000 0.793 164 K HN 0.550 nan 8.250 nan 0.000 0.494 165 I N 1.021 121.607 120.570 0.027 0.000 2.522 165 I HA 0.054 4.226 4.170 0.003 0.000 0.240 165 I C 0.938 177.065 176.117 0.017 0.000 1.078 165 I CA -0.077 61.235 61.300 0.020 0.000 1.422 165 I CB 0.067 38.078 38.000 0.019 0.000 1.188 165 I HN -0.003 nan 8.210 nan 0.000 0.442 166 I N 2.188 122.770 120.570 0.020 0.000 2.440 166 I HA 0.245 4.416 4.170 0.003 0.000 0.294 166 I C -2.178 173.947 176.117 0.014 0.000 0.995 166 I CA -2.021 59.289 61.300 0.016 0.000 1.306 166 I CB -0.104 37.908 38.000 0.019 0.000 1.407 166 I HN -0.198 nan 8.210 nan 0.000 0.501 167 P HA -0.070 nan 4.420 nan 0.000 0.253 167 P C 0.071 177.373 177.300 0.005 0.000 1.159 167 P CA 0.450 63.549 63.100 -0.001 0.000 0.779 167 P CB 0.141 31.833 31.700 -0.014 0.000 0.745 168 S N 3.731 119.437 115.700 0.009 0.000 2.531 168 S HA 0.087 4.558 4.470 0.003 0.000 0.279 168 S C 1.265 175.872 174.600 0.011 0.000 1.305 168 S CA -0.388 57.821 58.200 0.015 0.000 1.058 168 S CB 0.291 63.491 63.200 -0.001 0.000 0.899 168 S HN 0.265 nan 8.310 nan 0.000 0.493 169 R N 3.792 124.307 120.500 0.025 0.000 2.276 169 R HA 0.138 4.480 4.340 0.003 0.000 0.203 169 R C 1.815 178.125 176.300 0.016 0.000 1.017 169 R CA 0.523 56.595 56.100 -0.048 0.000 1.010 169 R CB -0.329 29.887 30.300 -0.140 0.000 0.900 169 R HN 0.659 nan 8.270 nan 0.000 0.469 170 L N 0.944 122.240 121.223 0.122 0.000 2.103 170 L HA -0.298 4.043 4.340 0.003 0.000 0.215 170 L C 2.522 179.562 176.870 0.284 0.000 1.080 170 L CA 1.728 56.684 54.840 0.193 0.000 0.764 170 L CB -0.529 41.527 42.059 -0.005 0.000 0.890 170 L HN 0.335 nan 8.230 nan 0.000 0.435 171 E N 0.388 120.718 120.200 0.217 0.000 2.047 171 E HA -0.244 4.108 4.350 0.003 0.000 0.191 171 E C 1.705 178.300 176.600 -0.009 0.000 0.987 171 E CA 1.444 57.891 56.400 0.077 0.000 0.799 171 E CB 0.082 29.756 29.700 -0.044 0.000 0.752 171 E HN 0.355 nan 8.360 nan 0.000 0.449 172 D N -0.254 120.095 120.400 -0.086 0.000 2.154 172 D HA -0.226 4.415 4.640 0.003 0.000 0.190 172 D C 1.690 177.891 176.300 -0.165 0.000 1.003 172 D CA 1.589 55.466 54.000 -0.204 0.000 0.849 172 D CB -0.441 40.112 40.800 -0.411 0.000 0.942 172 D HN 0.383 nan 8.370 nan 0.000 0.446 173 Y N 0.207 120.524 120.300 0.029 0.000 2.395 173 Y HA 0.010 4.557 4.550 -0.004 0.000 0.293 173 Y C 2.658 178.576 175.900 0.031 0.000 1.123 173 Y CA 0.654 58.769 58.100 0.025 0.000 1.227 173 Y CB -0.619 37.855 38.460 0.023 0.000 1.012 173 Y HN -0.112 nan 8.280 nan 0.000 0.552 174 S N 0.537 116.351 115.700 0.190 0.000 2.354 174 S HA -0.242 4.230 4.470 0.003 0.000 0.219 174 S C 2.027 176.651 174.600 0.040 0.000 1.035 174 S CA 1.711 59.982 58.200 0.118 0.000 1.037 174 S CB -0.249 63.008 63.200 0.095 0.000 0.956 174 S HN 0.422 nan 8.310 nan 0.000 0.428 175 K N 0.734 121.131 120.400 -0.004 0.000 2.293 175 K HA -0.082 4.240 4.320 0.003 0.000 0.204 175 K C 1.775 178.376 176.600 0.001 0.000 1.045 175 K CA 1.167 57.439 56.287 -0.025 0.000 0.933 175 K CB -0.254 32.217 32.500 -0.049 0.000 0.736 175 K HN 0.438 nan 8.250 nan 0.000 0.463 176 A N 0.627 123.467 122.820 0.034 0.000 2.275 176 A HA 0.051 4.373 4.320 0.003 0.000 0.212 176 A C 0.159 177.781 177.584 0.064 0.000 1.201 176 A CA 0.020 52.091 52.037 0.056 0.000 0.843 176 A CB 0.111 19.172 19.000 0.102 0.000 0.873 176 A HN 0.356 nan 8.150 nan 0.000 0.492 177 N N -2.592 116.140 118.700 0.054 0.000 3.016 177 N HA -0.134 4.608 4.740 0.003 0.000 0.223 177 N C 0.292 175.825 175.510 0.039 0.000 0.922 177 N CA 0.864 53.936 53.050 0.037 0.000 0.998 177 N CB -1.872 36.632 38.487 0.029 0.000 1.064 177 N HN 0.737 nan 8.380 nan 0.000 0.566 178 A N 0.373 123.231 122.820 0.062 0.000 2.483 178 A HA 0.645 4.967 4.320 0.003 0.000 0.238 178 A C 1.407 179.005 177.584 0.023 0.000 1.070 178 A CA 0.845 52.907 52.037 0.041 0.000 0.770 178 A CB 0.427 19.458 19.000 0.052 0.000 1.008 178 A HN 0.403 nan 8.150 nan 0.000 0.497 179 A N 1.632 124.451 122.820 -0.002 0.000 1.942 179 A HA 0.459 4.781 4.320 0.003 0.000 0.209 179 A C 0.869 178.428 177.584 -0.042 0.000 1.214 179 A CA 1.451 53.466 52.037 -0.036 0.000 0.686 179 A CB -0.481 18.491 19.000 -0.045 0.000 0.871 179 A HN 2.026 nan 8.150 nan 0.000 0.460 180 V N -3.758 116.138 119.914 -0.030 0.000 3.159 180 V HA 0.777 4.898 4.120 0.003 0.000 0.308 180 V C -0.836 175.231 176.094 -0.046 0.000 1.190 180 V CA -0.858 61.419 62.300 -0.037 0.000 1.037 180 V CB 1.391 33.202 31.823 -0.021 0.000 1.060 180 V HN 0.369 nan 8.190 nan 0.000 0.437 181 V N 2.612 122.489 119.914 -0.062 0.000 2.448 181 V HA 0.908 5.029 4.120 0.003 0.000 0.295 181 V C -0.309 175.770 176.094 -0.024 0.000 1.025 181 V CA 0.467 62.724 62.300 -0.070 0.000 0.859 181 V CB 1.416 33.153 31.823 -0.143 0.000 0.988 181 V HN 1.360 nan 8.190 nan 0.000 0.431 182 E N 5.469 125.668 120.200 -0.002 0.000 2.390 182 E HA 0.553 4.905 4.350 0.003 0.000 0.242 182 E C -0.130 176.500 176.600 0.050 0.000 0.907 182 E CA -0.706 55.719 56.400 0.042 0.000 0.884 182 E CB 1.495 31.224 29.700 0.047 0.000 1.788 182 E HN 0.403 nan 8.360 nan 0.000 0.427 183 M N -0.872 118.769 119.600 0.069 0.000 2.329 183 M HA 0.290 4.772 4.480 0.003 0.000 0.281 183 M C 0.407 176.734 176.300 0.046 0.000 1.088 183 M CA 0.341 55.680 55.300 0.066 0.000 1.108 183 M CB 0.633 33.287 32.600 0.091 0.000 1.657 183 M HN 0.448 nan 8.290 nan 0.000 0.579 184 E N 0.161 120.388 120.200 0.046 0.000 2.514 184 E HA 0.144 4.496 4.350 0.003 0.000 0.215 184 E C 1.389 178.032 176.600 0.072 0.000 0.946 184 E CA 0.042 56.466 56.400 0.040 0.000 1.038 184 E CB 0.529 30.214 29.700 -0.024 0.000 1.069 184 E HN 0.125 nan 8.360 nan 0.000 0.503 185 L N 0.708 121.951 121.223 0.033 0.000 2.095 185 L HA 0.094 4.436 4.340 0.003 0.000 0.204 185 L C 2.097 178.958 176.870 -0.015 0.000 1.080 185 L CA 1.487 56.327 54.840 -0.001 0.000 0.759 185 L CB -0.470 41.586 42.059 -0.006 0.000 0.914 185 L HN 0.157 nan 8.230 nan 0.000 0.439 186 A N -1.360 121.455 122.820 -0.009 0.000 1.958 186 A HA -0.277 4.045 4.320 0.003 0.000 0.221 186 A C 2.269 179.852 177.584 -0.001 0.000 1.178 186 A CA 2.568 54.595 52.037 -0.017 0.000 0.642 186 A CB -1.206 17.778 19.000 -0.027 0.000 0.816 186 A HN 0.501 nan 8.150 nan 0.000 0.453 187 T N -0.075 114.501 114.554 0.038 0.000 2.737 187 T HA -0.115 4.236 4.350 0.003 0.000 0.265 187 T C 1.831 176.593 174.700 0.104 0.000 1.038 187 T CA 1.342 63.491 62.100 0.082 0.000 1.144 187 T CB -0.442 68.507 68.868 0.136 0.000 0.866 187 T HN 0.322 nan 8.240 nan 0.000 0.434 188 L N 1.455 122.709 121.223 0.052 0.000 1.978 188 L HA -0.118 4.224 4.340 0.003 0.000 0.218 188 L C 2.331 179.112 176.870 -0.149 0.000 1.075 188 L CA 1.963 56.636 54.840 -0.279 0.000 0.767 188 L CB -0.836 40.885 42.059 -0.563 0.000 0.890 188 L HN 0.285 nan 8.230 nan 0.000 0.434 189 M N -2.078 117.466 119.600 -0.093 0.000 2.149 189 M HA -0.199 4.282 4.480 0.003 0.000 0.261 189 M C 2.027 178.334 176.300 0.012 0.000 1.064 189 M CA 1.537 56.809 55.300 -0.047 0.000 1.102 189 M CB -0.482 32.095 32.600 -0.039 0.000 1.369 189 M HN 0.205 nan 8.290 nan 0.000 0.408 190 V N 0.496 120.431 119.914 0.035 0.000 2.302 190 V HA -0.192 3.929 4.120 0.003 0.000 0.243 190 V C 2.236 178.365 176.094 0.060 0.000 1.036 190 V CA 1.467 63.822 62.300 0.092 0.000 1.020 190 V CB -0.432 31.422 31.823 0.052 0.000 0.657 190 V HN 0.390 nan 8.190 nan 0.000 0.453 191 I N 0.942 121.531 120.570 0.032 0.000 2.118 191 I HA -0.261 3.911 4.170 0.003 0.000 0.241 191 I C 2.665 178.792 176.117 0.017 0.000 1.070 191 I CA 2.012 63.328 61.300 0.027 0.000 1.327 191 I CB -1.117 36.924 38.000 0.068 0.000 1.034 191 I HN 0.437 nan 8.210 nan 0.000 0.405 192 G N 0.267 109.066 108.800 -0.003 0.000 2.529 192 G HA2 -0.301 3.661 3.960 0.003 0.000 0.219 192 G HA3 -0.301 3.661 3.960 0.003 0.000 0.219 192 G C 1.610 176.525 174.900 0.025 0.000 1.177 192 G CA 1.728 46.822 45.100 -0.010 0.000 0.773 192 G HN 0.335 nan 8.290 nan 0.000 0.573 193 T N 1.302 115.893 114.554 0.062 0.000 2.720 193 T HA -0.047 4.305 4.350 0.003 0.000 0.268 193 T C 2.390 177.151 174.700 0.103 0.000 1.037 193 T CA 1.028 63.197 62.100 0.114 0.000 1.144 193 T CB -0.202 68.802 68.868 0.227 0.000 0.864 193 T HN 0.142 nan 8.240 nan 0.000 0.444 194 L N 0.159 121.421 121.223 0.066 0.000 2.093 194 L HA -0.001 4.340 4.340 0.003 0.000 0.208 194 L C 2.587 179.461 176.870 0.008 0.000 1.085 194 L CA 1.288 56.134 54.840 0.009 0.000 0.755 194 L CB -0.333 41.700 42.059 -0.044 0.000 0.904 194 L HN 0.150 nan 8.230 nan 0.000 0.435 195 R N 0.196 120.702 120.500 0.011 0.000 2.362 195 R HA 0.089 4.431 4.340 0.003 0.000 0.227 195 R C -0.167 176.138 176.300 0.009 0.000 0.905 195 R CA -0.049 56.055 56.100 0.006 0.000 1.067 195 R CB 0.384 30.686 30.300 0.003 0.000 1.078 195 R HN 0.228 nan 8.270 nan 0.000 0.516 196 K N 0.308 120.719 120.400 0.019 0.000 3.224 196 K HA -0.089 4.233 4.320 0.003 0.000 0.270 196 K C -1.039 175.568 176.600 0.012 0.000 1.165 196 K CA 0.219 56.519 56.287 0.022 0.000 0.801 196 K CB -1.825 30.689 32.500 0.024 0.000 1.286 196 K HN -0.045 nan 8.250 nan 0.000 0.500 197 V N 1.201 121.117 119.914 0.003 0.000 2.588 197 V HA 0.238 4.360 4.120 0.003 0.000 0.304 197 V C 0.125 176.210 176.094 -0.015 0.000 1.042 197 V CA -0.840 61.449 62.300 -0.018 0.000 0.877 197 V CB 1.961 33.763 31.823 -0.036 0.000 0.996 197 V HN 0.169 nan 8.190 nan 0.000 0.425 198 K N 2.994 123.388 120.400 -0.010 0.000 2.258 198 K HA 0.582 4.904 4.320 0.003 0.000 0.284 198 K C 0.139 176.716 176.600 -0.038 0.000 1.051 198 K CA -0.243 56.042 56.287 -0.004 0.000 0.923 198 K CB 1.276 33.792 32.500 0.027 0.000 1.046 198 K HN 0.894 nan 8.250 nan 0.000 0.474 199 T N -1.116 113.410 114.554 -0.047 0.000 2.907 199 T HA 0.835 5.186 4.350 0.003 0.000 0.290 199 T C 0.108 174.775 174.700 -0.055 0.000 1.066 199 T CA -0.868 61.182 62.100 -0.082 0.000 1.012 199 T CB 2.136 70.929 68.868 -0.125 0.000 1.184 199 T HN 0.633 nan 8.240 nan 0.000 0.522 200 G N -1.591 107.170 108.800 -0.066 0.000 2.600 200 G HA2 0.740 4.701 3.960 0.003 0.000 0.293 200 G HA3 0.740 4.701 3.960 0.003 0.000 0.293 200 G C -0.792 174.087 174.900 -0.035 0.000 1.408 200 G CA -0.450 44.635 45.100 -0.026 0.000 0.782 200 G HN 1.377 nan 8.290 nan 0.000 0.482 201 G N -1.077 107.720 108.800 -0.004 0.000 2.702 201 G HA2 0.636 4.597 3.960 0.003 0.000 0.296 201 G HA3 0.636 4.597 3.960 0.003 0.000 0.296 201 G C -1.791 173.113 174.900 0.006 0.000 1.463 201 G CA -0.264 44.831 45.100 -0.008 0.000 0.890 201 G HN 1.215 nan 8.290 nan 0.000 0.534 202 I N 0.374 120.945 120.570 0.000 0.000 2.894 202 I HA 0.836 5.008 4.170 0.003 0.000 0.302 202 I C -1.700 174.426 176.117 0.015 0.000 1.188 202 I CA -1.468 59.834 61.300 0.002 0.000 1.014 202 I CB 2.233 40.217 38.000 -0.026 0.000 1.242 202 I HN 0.493 nan 8.210 nan 0.000 0.430 203 L N 6.933 128.171 121.223 0.026 0.000 2.505 203 L HA 0.528 4.870 4.340 0.003 0.000 0.259 203 L C -1.115 175.780 176.870 0.042 0.000 0.952 203 L CA -0.438 54.424 54.840 0.036 0.000 0.840 203 L CB 2.409 44.493 42.059 0.042 0.000 1.358 203 L HN 0.521 nan 8.230 nan 0.000 0.409 204 I N 1.982 122.576 120.570 0.039 0.000 2.359 204 I HA 0.359 4.531 4.170 0.003 0.000 0.294 204 I C -0.225 175.923 176.117 0.052 0.000 0.987 204 I CA -0.757 60.570 61.300 0.046 0.000 1.225 204 I CB 1.795 39.815 38.000 0.033 0.000 1.366 204 I HN 0.269 nan 8.210 nan 0.000 0.466 205 V N 8.371 128.322 119.914 0.061 0.000 2.434 205 V HA -0.034 4.088 4.120 0.003 0.000 0.281 205 V C 0.600 176.729 176.094 0.058 0.000 1.005 205 V CA 0.249 62.582 62.300 0.055 0.000 1.089 205 V CB 0.073 31.928 31.823 0.054 0.000 0.978 205 V HN 0.766 nan 8.190 nan 0.000 0.474 206 D N 3.591 124.028 120.400 0.061 0.000 2.110 206 D HA 0.150 4.791 4.640 0.003 0.000 0.202 206 D C 1.028 177.374 176.300 0.077 0.000 0.975 206 D CA 1.562 55.600 54.000 0.065 0.000 0.839 206 D CB 0.369 41.212 40.800 0.071 0.000 0.996 206 D HN 0.689 nan 8.370 nan 0.000 0.464 207 G N -1.412 107.447 108.800 0.098 0.000 2.677 207 G HA2 0.397 4.359 3.960 0.003 0.000 0.283 207 G HA3 0.397 4.359 3.960 0.003 0.000 0.283 207 G C -1.684 173.278 174.900 0.103 0.000 1.221 207 G CA -0.132 45.043 45.100 0.126 0.000 0.851 207 G HN 0.272 nan 8.290 nan 0.000 0.504 208 C N 1.891 121.264 119.300 0.122 0.000 2.432 208 C HA 0.648 5.109 4.460 0.003 0.000 0.334 208 C C -1.398 173.418 174.990 -0.290 0.000 1.155 208 C CA -1.465 57.528 59.018 -0.042 0.000 1.335 208 C CB 1.535 29.296 27.740 0.035 0.000 1.964 208 C HN 0.488 nan 8.230 nan 0.000 0.444 209 P HA -0.093 nan 4.420 nan 0.000 0.223 209 P C 1.007 177.512 177.300 -1.325 0.000 1.144 209 P CA 1.451 63.530 63.100 -1.702 0.000 0.783 209 P CB -0.023 30.801 31.700 -1.460 0.000 0.771 210 F N 1.294 120.944 119.950 -0.500 0.000 2.558 210 F HA 0.034 4.562 4.527 0.001 0.000 0.298 210 F C 1.905 177.610 175.800 -0.160 0.000 1.119 210 F CA 0.715 58.542 58.000 -0.288 0.000 1.451 210 F CB -0.566 38.328 39.000 -0.177 0.000 1.091 210 F HN 0.049 nan 8.300 nan 0.000 0.563 211 K N -2.082 118.351 120.400 0.055 0.000 2.564 211 K HA 0.058 4.380 4.320 0.003 0.000 0.205 211 K C 0.708 177.441 176.600 0.223 0.000 1.053 211 K CA -0.282 56.081 56.287 0.127 0.000 1.072 211 K CB -0.640 31.931 32.500 0.119 0.000 0.822 211 K HN -0.025 nan 8.250 nan 0.000 0.497 212 W N 3.581 124.887 121.300 0.009 0.000 2.342 212 W HA -0.158 4.504 4.660 0.003 0.000 0.297 212 W C 1.304 177.838 176.519 0.024 0.000 1.213 212 W CA 1.529 58.873 57.345 -0.002 0.000 1.251 212 W CB -0.516 28.924 29.460 -0.034 0.000 1.136 212 W HN 0.400 nan 8.180 nan 0.000 0.526 213 D N -0.654 119.903 120.400 0.262 0.000 2.378 213 D HA -0.088 4.554 4.640 0.003 0.000 0.227 213 D C 0.362 176.733 176.300 0.118 0.000 1.012 213 D CA 0.609 54.709 54.000 0.166 0.000 0.905 213 D CB -0.246 40.633 40.800 0.131 0.000 0.895 213 D HN 0.243 nan 8.370 nan 0.000 0.532 222 V N -0.169 119.790 119.914 0.076 0.000 2.311 222 V HA -0.236 3.885 4.120 0.003 0.000 0.256 222 V C -1.052 175.089 176.094 0.077 0.000 1.077 222 V CA 2.428 64.775 62.300 0.078 0.000 1.067 222 V CB -1.549 30.307 31.823 0.055 0.000 0.659 222 V HN 0.686 nan 8.190 nan 0.000 0.451 223 P HA -0.181 nan 4.420 nan 0.000 0.220 223 P C 1.551 178.891 177.300 0.067 0.000 1.144 223 P CA 1.800 64.931 63.100 0.051 0.000 0.800 223 P CB -0.134 31.593 31.700 0.044 0.000 0.772 224 H N -0.170 118.906 119.070 0.010 0.000 2.326 224 H HA -0.096 4.462 4.556 0.003 0.000 0.301 224 H C 1.975 177.308 175.328 0.009 0.000 1.081 224 H CA 1.681 57.734 56.048 0.010 0.000 1.334 224 H CB -0.340 29.428 29.762 0.010 0.000 1.385 224 H HN -0.031 nan 8.280 nan 0.000 0.504 225 Q N 0.212 119.986 119.800 -0.044 0.000 2.123 225 Q HA -0.089 4.253 4.340 0.003 0.000 0.199 225 Q C 2.647 178.596 176.000 -0.085 0.000 0.966 225 Q CA 1.010 56.758 55.803 -0.091 0.000 0.845 225 Q CB -0.305 28.459 28.738 0.044 0.000 0.907 225 Q HN 0.527 nan 8.270 nan 0.000 0.439 226 L N 0.843 122.042 121.223 -0.040 0.000 2.046 226 L HA -0.222 4.120 4.340 0.003 0.000 0.208 226 L C 2.451 179.284 176.870 -0.061 0.000 1.077 226 L CA 1.420 56.239 54.840 -0.035 0.000 0.747 226 L CB -0.134 41.918 42.059 -0.011 0.000 0.896 226 L HN 0.272 nan 8.230 nan 0.000 0.432 227 E N -0.060 120.092 120.200 -0.080 0.000 2.051 227 E HA -0.258 4.093 4.350 0.003 0.000 0.192 227 E C 1.801 178.333 176.600 -0.114 0.000 0.991 227 E CA 1.860 58.209 56.400 -0.086 0.000 0.799 227 E CB -0.031 29.624 29.700 -0.075 0.000 0.748 227 E HN 0.608 nan 8.360 nan 0.000 0.449 228 N N 0.071 118.662 118.700 -0.183 0.000 2.104 228 N HA -0.186 4.556 4.740 0.003 0.000 0.190 228 N C 1.922 177.371 175.510 -0.101 0.000 1.024 228 N CA 1.458 54.413 53.050 -0.159 0.000 0.853 228 N CB -0.138 38.224 38.487 -0.208 0.000 1.008 228 N HN 0.185 nan 8.380 nan 0.000 0.424 229 M N 0.610 120.156 119.600 -0.088 0.000 2.132 229 M HA -0.102 4.380 4.480 0.003 0.000 0.263 229 M C 1.336 177.592 176.300 -0.073 0.000 1.065 229 M CA 1.282 56.542 55.300 -0.067 0.000 1.122 229 M CB 0.037 32.610 32.600 -0.046 0.000 1.365 229 M HN 0.120 nan 8.290 nan 0.000 0.411 230 I N 0.574 121.098 120.570 -0.076 0.000 2.208 230 I HA -0.301 3.871 4.170 0.003 0.000 0.245 230 I C 2.070 178.114 176.117 -0.122 0.000 1.097 230 I CA 1.667 62.912 61.300 -0.091 0.000 1.363 230 I CB -1.541 36.409 38.000 -0.083 0.000 1.051 230 I HN 0.340 nan 8.210 nan 0.000 0.413 231 K N 0.498 120.838 120.400 -0.100 0.000 2.217 231 K HA 0.002 4.324 4.320 0.003 0.000 0.202 231 K C 2.157 178.716 176.600 -0.069 0.000 1.051 231 K CA 0.849 57.083 56.287 -0.088 0.000 0.952 231 K CB -0.009 32.484 32.500 -0.012 0.000 0.736 231 K HN 0.291 nan 8.250 nan 0.000 0.453 232 I N 0.683 121.210 120.570 -0.072 0.000 2.315 232 I HA -0.241 3.931 4.170 0.003 0.000 0.248 232 I C 2.382 178.441 176.117 -0.097 0.000 1.117 232 I CA 0.985 62.242 61.300 -0.072 0.000 1.404 232 I CB -0.226 37.729 38.000 -0.076 0.000 1.071 232 I HN 0.125 nan 8.210 nan 0.000 0.419 233 A N 0.786 123.537 122.820 -0.115 0.000 1.878 233 A HA -0.003 4.318 4.320 0.003 0.000 0.213 233 A C 2.264 179.728 177.584 -0.199 0.000 1.192 233 A CA 0.660 52.614 52.037 -0.138 0.000 0.619 233 A CB -0.654 18.281 19.000 -0.109 0.000 0.837 233 A HN 0.272 nan 8.150 nan 0.000 0.446 234 L N -0.332 120.760 121.223 -0.218 0.000 2.013 234 L HA -0.191 4.150 4.340 0.003 0.000 0.212 234 L C 2.825 179.573 176.870 -0.204 0.000 1.073 234 L CA 1.398 56.056 54.840 -0.303 0.000 0.753 234 L CB -0.894 40.774 42.059 -0.651 0.000 0.890 234 L HN 0.504 nan 8.230 nan 0.000 0.432 235 G N -0.757 107.998 108.800 -0.076 0.000 2.422 235 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 235 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 235 G C 1.732 176.629 174.900 -0.006 0.000 1.146 235 G CA 0.839 45.999 45.100 0.100 0.000 0.769 235 G HN 0.495 nan 8.290 nan 0.000 0.547 236 A N -0.009 122.753 122.820 -0.097 0.000 1.898 236 A HA -0.023 4.299 4.320 0.003 0.000 0.216 236 A C 2.593 180.067 177.584 -0.182 0.000 1.181 236 A CA 1.697 53.658 52.037 -0.127 0.000 0.620 236 A CB -0.934 17.981 19.000 -0.141 0.000 0.819 236 A HN 0.413 nan 8.150 nan 0.000 0.442 237 C N -0.870 118.228 119.300 -0.337 0.000 2.432 237 C HA 0.048 4.510 4.460 0.003 0.000 0.277 237 C C 3.285 178.025 174.990 -0.416 0.000 1.249 237 C CA 0.710 59.375 59.018 -0.589 0.000 1.725 237 C CB -1.445 25.466 27.740 -1.382 0.000 2.028 237 C HN 0.702 nan 8.230 nan 0.000 0.477 238 A N 0.790 123.485 122.820 -0.209 0.000 1.859 238 A HA -0.297 4.025 4.320 0.003 0.000 0.218 238 A C 2.126 179.739 177.584 0.048 0.000 1.209 238 A CA 2.345 54.451 52.037 0.115 0.000 0.639 238 A CB -0.776 18.404 19.000 0.300 0.000 0.835 238 A HN 0.660 nan 8.150 nan 0.000 0.450 239 K N -1.050 119.357 120.400 0.012 0.000 2.052 239 K HA -0.175 4.146 4.320 0.003 0.000 0.215 239 K C 1.869 178.456 176.600 -0.023 0.000 1.053 239 K CA 1.977 58.258 56.287 -0.011 0.000 0.934 239 K CB -0.378 32.102 32.500 -0.033 0.000 0.717 239 K HN 0.453 nan 8.250 nan 0.000 0.450 240 L N -0.566 120.634 121.223 -0.038 0.000 2.313 240 L HA -0.054 4.288 4.340 0.003 0.000 0.214 240 L C 2.119 179.043 176.870 0.090 0.000 1.119 240 L CA 0.668 55.506 54.840 -0.003 0.000 0.809 240 L CB -0.088 41.962 42.059 -0.015 0.000 0.933 240 L HN 0.210 nan 8.230 nan 0.000 0.449 241 A N -1.334 121.538 122.820 0.088 0.000 2.016 241 A HA -0.128 4.194 4.320 0.003 0.000 0.217 241 A C 2.284 179.965 177.584 0.163 0.000 1.162 241 A CA 1.608 53.760 52.037 0.190 0.000 0.662 241 A CB -0.637 18.473 19.000 0.182 0.000 0.812 241 A HN 0.290 nan 8.150 nan 0.000 0.450 242 T N 0.749 115.349 114.554 0.075 0.000 2.685 242 T HA -0.187 4.164 4.350 0.003 0.000 0.268 242 T C 1.921 176.608 174.700 -0.023 0.000 1.034 242 T CA 1.886 64.004 62.100 0.030 0.000 1.149 242 T CB -0.205 68.666 68.868 0.005 0.000 0.860 242 T HN 0.550 nan 8.240 nan 0.000 0.449 243 K N 0.271 120.592 120.400 -0.132 0.000 2.097 243 K HA -0.040 4.282 4.320 0.003 0.000 0.205 243 K C 1.882 178.305 176.600 -0.296 0.000 1.050 243 K CA 1.386 57.500 56.287 -0.289 0.000 0.938 243 K CB -0.608 31.573 32.500 -0.531 0.000 0.718 243 K HN 0.535 nan 8.250 nan 0.000 0.442 244 Y N 1.464 121.772 120.300 0.013 0.000 2.397 244 Y HA 0.233 4.785 4.550 0.003 0.000 0.292 244 Y C 1.248 177.160 175.900 0.021 0.000 1.115 244 Y CA -0.038 58.072 58.100 0.016 0.000 1.208 244 Y CB -0.390 38.080 38.460 0.016 0.000 1.046 244 Y HN -0.094 nan 8.280 nan 0.000 0.552 245 A N 2.585 125.503 122.820 0.163 0.000 2.504 245 A HA 0.159 4.481 4.320 0.003 0.000 0.280 245 A C 0.285 177.913 177.584 0.075 0.000 1.125 245 A CA 0.905 53.007 52.037 0.109 0.000 0.873 245 A CB -0.914 18.139 19.000 0.088 0.000 0.997 245 A HN 0.545 nan 8.150 nan 0.000 0.542 246 L N 1.491 122.759 121.223 0.076 0.000 4.366 246 L HA 0.043 4.385 4.340 0.003 0.000 0.358 246 L C -0.608 176.293 176.870 0.051 0.000 1.070 246 L CA 0.114 54.987 54.840 0.054 0.000 1.307 246 L CB -1.056 41.027 42.059 0.040 0.000 1.648 246 L HN 0.890 nan 8.230 nan 0.000 0.636 247 E N 0.000 120.232 120.200 0.053 0.000 2.725 247 E HA 0.000 4.352 4.350 0.003 0.000 0.291 247 E CA 0.000 56.425 56.400 0.042 0.000 0.976 247 E CB 0.000 29.726 29.700 0.043 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440