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 1jj2_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.655 176.600 0.092 0.000 0.988 1 K CA 0.000 56.338 56.287 0.085 0.000 0.838 1 K CB 0.000 32.590 32.500 0.150 0.000 1.064 2 P HA 0.106 nan 4.420 nan 0.000 0.269 2 P C 0.956 178.315 177.300 0.098 0.000 1.215 2 P CA -0.265 62.870 63.100 0.059 0.000 0.780 2 P CB 0.523 32.238 31.700 0.026 0.000 0.898 3 G N 0.855 109.703 108.800 0.079 0.000 2.471 3 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 3 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 3 G C 1.436 176.377 174.900 0.068 0.000 1.125 3 G CA 0.611 45.773 45.100 0.104 0.000 0.775 3 G HN 0.616 nan 8.290 nan 0.000 0.548 4 A N 0.933 123.765 122.820 0.020 0.000 1.958 4 A HA -0.168 4.151 4.320 -0.000 0.000 0.221 4 A C 2.387 179.925 177.584 -0.077 0.000 1.178 4 A CA 2.015 54.038 52.037 -0.022 0.000 0.642 4 A CB -0.379 18.604 19.000 -0.028 0.000 0.816 4 A HN 0.430 nan 8.150 nan 0.000 0.453 5 M N -2.921 116.601 119.600 -0.129 0.000 2.319 5 M HA -0.069 4.410 4.480 -0.000 0.000 0.265 5 M C 0.929 176.843 176.300 -0.642 0.000 1.068 5 M CA 1.332 56.379 55.300 -0.422 0.000 1.118 5 M CB 0.002 32.250 32.600 -0.585 0.000 1.395 5 M HN 0.604 nan 8.290 nan 0.000 0.435 6 Y N -1.621 118.686 120.300 0.010 0.000 2.610 6 Y HA 0.208 4.758 4.550 -0.000 0.000 0.254 6 Y C 1.920 177.833 175.900 0.021 0.000 1.110 6 Y CA -0.550 57.565 58.100 0.025 0.000 1.238 6 Y CB -0.061 38.426 38.460 0.044 0.000 1.322 6 Y HN 0.112 nan 8.280 nan 0.000 0.547 7 R N 0.898 121.469 120.500 0.118 0.000 2.193 7 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 7 R C -0.464 175.850 176.300 0.023 0.000 1.110 7 R CA 0.940 57.078 56.100 0.063 0.000 0.988 7 R CB -0.682 29.637 30.300 0.031 0.000 0.871 7 R HN 0.313 nan 8.270 nan 0.000 0.458 8 N N 0.638 119.346 118.700 0.012 0.000 2.530 8 N HA 0.072 4.812 4.740 -0.000 0.000 0.277 8 N C -0.728 174.773 175.510 -0.015 0.000 1.168 8 N CA -0.333 52.708 53.050 -0.014 0.000 0.979 8 N CB 1.485 39.959 38.487 -0.022 0.000 1.141 8 N HN -0.010 nan 8.380 nan 0.000 0.459 9 S N 0.177 115.849 115.700 -0.047 0.000 2.519 9 S HA 0.012 4.482 4.470 -0.000 0.000 0.245 9 S C 1.139 175.715 174.600 -0.039 0.000 1.152 9 S CA -0.547 57.613 58.200 -0.068 0.000 1.175 9 S CB -0.258 62.875 63.200 -0.111 0.000 0.829 9 S HN 0.663 nan 8.310 nan 0.000 0.472 10 S N 0.487 116.177 115.700 -0.016 0.000 2.528 10 S HA 0.205 4.675 4.470 -0.000 0.000 0.219 10 S C 0.577 175.185 174.600 0.014 0.000 0.985 10 S CA -0.055 58.142 58.200 -0.004 0.000 0.914 10 S CB 0.117 63.312 63.200 -0.009 0.000 0.776 10 S HN 0.329 nan 8.310 nan 0.000 0.526 11 K N 1.902 122.322 120.400 0.034 0.000 2.095 11 K HA 0.495 4.815 4.320 -0.000 0.000 0.252 11 K C -2.753 173.907 176.600 0.100 0.000 0.977 11 K CA -2.273 54.058 56.287 0.074 0.000 0.900 11 K CB 0.223 32.796 32.500 0.123 0.000 1.060 11 K HN 0.067 nan 8.250 nan 0.000 0.449 12 P HA -0.026 nan 4.420 nan 0.000 0.270 12 P C -1.133 176.344 177.300 0.295 0.000 1.223 12 P CA -0.189 63.002 63.100 0.152 0.000 0.785 12 P CB 0.429 32.210 31.700 0.136 0.000 0.923 13 A N 1.836 124.815 122.820 0.265 0.000 2.488 13 A HA 0.187 4.507 4.320 -0.000 0.000 0.249 13 A C -0.896 176.994 177.584 0.511 0.000 1.083 13 A CA 0.290 52.570 52.037 0.404 0.000 0.768 13 A CB -0.725 18.405 19.000 0.217 0.000 1.017 13 A HN 0.554 nan 8.150 nan 0.000 0.496 14 Y N 3.012 123.530 120.300 0.362 0.000 2.705 14 Y HA 0.394 4.944 4.550 -0.000 0.000 0.355 14 Y C 0.963 176.859 175.900 -0.007 0.000 1.039 14 Y CA -0.204 57.925 58.100 0.047 0.000 1.233 14 Y CB 1.141 39.526 38.460 -0.124 0.000 1.103 14 Y HN 0.718 nan 8.280 nan 0.000 0.624 15 T N -0.684 113.854 114.554 -0.026 0.000 3.087 15 T HA 0.294 4.644 4.350 -0.000 0.000 0.283 15 T C 0.233 174.879 174.700 -0.090 0.000 0.956 15 T CA -0.379 61.688 62.100 -0.055 0.000 0.894 15 T CB 0.035 68.948 68.868 0.074 0.000 1.160 15 T HN 0.218 nan 8.240 nan 0.000 0.532 16 R N 2.760 123.211 120.500 -0.082 0.000 2.441 16 R HA 0.313 4.653 4.340 -0.000 0.000 0.300 16 R C 1.059 177.290 176.300 -0.116 0.000 1.284 16 R CA -0.243 55.837 56.100 -0.033 0.000 1.069 16 R CB -0.176 30.233 30.300 0.182 0.000 1.087 16 R HN 0.455 nan 8.270 nan 0.000 0.519 17 R N 1.641 122.057 120.500 -0.139 0.000 2.293 17 R HA -0.129 4.211 4.340 -0.000 0.000 0.219 17 R C 1.206 177.389 176.300 -0.194 0.000 1.091 17 R CA 0.948 56.962 56.100 -0.144 0.000 1.004 17 R CB 0.239 30.477 30.300 -0.103 0.000 0.865 17 R HN 0.584 nan 8.270 nan 0.000 0.469 18 E N -0.025 119.974 120.200 -0.335 0.000 2.358 18 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 18 E C 0.540 176.771 176.600 -0.614 0.000 1.010 18 E CA 1.060 57.147 56.400 -0.521 0.000 0.856 18 E CB -0.078 29.181 29.700 -0.736 0.000 0.795 18 E HN 0.539 nan 8.360 nan 0.000 0.504 19 Y N 0.333 120.608 120.300 -0.041 0.000 2.527 19 Y HA 0.426 4.976 4.550 -0.000 0.000 0.247 19 Y C 0.649 176.541 175.900 -0.014 0.000 1.138 19 Y CA -0.481 57.608 58.100 -0.019 0.000 1.228 19 Y CB 0.923 39.382 38.460 -0.002 0.000 1.252 19 Y HN -0.150 nan 8.280 nan 0.000 0.531 20 I N 0.992 121.574 120.570 0.021 0.000 2.478 20 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 20 I C -0.394 175.712 176.117 -0.018 0.000 1.042 20 I CA -0.754 60.545 61.300 -0.001 0.000 1.067 20 I CB 1.857 39.753 38.000 -0.173 0.000 1.233 20 I HN -0.043 nan 8.210 nan 0.000 0.431 21 S N 3.051 118.765 115.700 0.023 0.000 2.689 21 S HA 0.824 5.294 4.470 -0.000 0.000 0.306 21 S C 0.643 175.254 174.600 0.019 0.000 1.104 21 S CA -0.134 58.071 58.200 0.009 0.000 0.973 21 S CB 1.805 65.014 63.200 0.016 0.000 1.121 21 S HN 1.246 nan 8.310 nan 0.000 0.523 22 G N 0.324 109.129 108.800 0.008 0.000 2.221 22 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.265 22 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.265 22 G C -0.183 174.717 174.900 0.000 0.000 1.041 22 G CA 0.163 45.270 45.100 0.011 0.000 0.807 22 G HN 0.842 nan 8.290 nan 0.000 0.502 23 I N 1.244 121.803 120.570 -0.019 0.000 2.396 23 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 23 I C -1.277 174.811 176.117 -0.048 0.000 1.056 23 I CA -1.911 59.365 61.300 -0.041 0.000 1.365 23 I CB 0.695 38.659 38.000 -0.061 0.000 1.407 23 I HN -0.052 nan 8.210 nan 0.000 0.509 24 P HA 0.082 nan 4.420 nan 0.000 0.267 24 P C 0.282 177.530 177.300 -0.087 0.000 1.200 24 P CA -0.214 62.856 63.100 -0.051 0.000 0.772 24 P CB 0.466 32.143 31.700 -0.038 0.000 0.855 25 G N 1.451 110.231 108.800 -0.035 0.000 2.594 25 G HA2 0.192 4.152 3.960 -0.000 0.000 0.243 25 G HA3 0.192 4.152 3.960 -0.000 0.000 0.243 25 G C -0.432 174.442 174.900 -0.043 0.000 1.229 25 G CA -0.506 44.578 45.100 -0.026 0.000 0.843 25 G HN 0.555 nan 8.290 nan 0.000 0.578 26 K N 0.030 120.420 120.400 -0.016 0.000 2.185 26 K HA 0.227 4.547 4.320 -0.000 0.000 0.271 26 K C 0.803 177.555 176.600 0.253 0.000 1.013 26 K CA -0.414 55.923 56.287 0.083 0.000 0.943 26 K CB 0.658 33.202 32.500 0.074 0.000 0.998 26 K HN 0.393 nan 8.250 nan 0.000 0.468 27 K N 2.779 123.446 120.400 0.446 0.000 2.393 27 K HA 0.168 4.488 4.320 -0.000 0.000 0.193 27 K C -0.007 176.634 176.600 0.069 0.000 1.026 27 K CA 0.052 56.429 56.287 0.151 0.000 1.064 27 K CB 0.057 32.545 32.500 -0.021 0.000 0.833 27 K HN 0.533 nan 8.250 nan 0.000 0.521 28 I N 1.634 122.251 120.570 0.079 0.000 2.581 28 I HA -0.071 4.099 4.170 -0.000 0.000 0.285 28 I C 1.387 177.514 176.117 0.016 0.000 1.129 28 I CA -0.322 60.957 61.300 -0.034 0.000 1.397 28 I CB 1.188 39.096 38.000 -0.152 0.000 1.399 28 I HN 0.131 nan 8.210 nan 0.000 0.537 29 A N 6.218 129.032 122.820 -0.011 0.000 1.872 29 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 29 A C 0.786 178.415 177.584 0.075 0.000 1.187 29 A CA 1.194 53.255 52.037 0.040 0.000 0.614 29 A CB 0.001 19.021 19.000 0.033 0.000 0.826 29 A HN 0.812 nan 8.150 nan 0.000 0.442 30 Q N -4.121 115.689 119.800 0.016 0.000 2.511 30 Q HA 0.631 4.971 4.340 -0.000 0.000 0.289 30 Q C -0.881 175.089 176.000 -0.050 0.000 1.021 30 Q CA -0.628 55.239 55.803 0.107 0.000 0.785 30 Q CB 1.277 30.086 28.738 0.118 0.000 1.472 30 Q HN 0.167 nan 8.270 nan 0.000 0.411 31 F N -0.733 119.243 119.950 0.043 0.000 2.752 31 F HA 0.255 4.782 4.527 -0.000 0.000 0.310 31 F C -0.188 175.669 175.800 0.094 0.000 1.097 31 F CA 0.038 58.039 58.000 0.001 0.000 1.238 31 F CB 1.140 40.102 39.000 -0.063 0.000 1.061 31 F HN 0.373 nan 8.300 nan 0.000 0.591 32 D N 1.317 121.886 120.400 0.282 0.000 2.425 32 D HA 0.473 5.112 4.640 -0.000 0.000 0.240 32 D C -0.286 176.143 176.300 0.216 0.000 1.080 32 D CA 0.155 54.302 54.000 0.245 0.000 0.836 32 D CB 1.953 42.879 40.800 0.210 0.000 1.125 32 D HN 0.038 nan 8.370 nan 0.000 0.525 33 M N 0.257 120.016 119.600 0.265 0.000 2.761 33 M HA 0.580 5.060 4.480 -0.000 0.000 0.305 33 M C 0.906 177.292 176.300 0.142 0.000 1.235 33 M CA -0.382 55.073 55.300 0.259 0.000 0.850 33 M CB 2.344 35.200 32.600 0.427 0.000 1.744 33 M HN 0.557 nan 8.290 nan 0.000 0.480 34 G N 0.962 109.743 108.800 -0.031 0.000 2.512 34 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 34 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 34 G C -0.487 174.250 174.900 -0.271 0.000 1.199 34 G CA -0.505 44.276 45.100 -0.533 0.000 0.941 34 G HN 0.734 nan 8.290 nan 0.000 0.569 35 N N 2.851 121.386 118.700 -0.276 0.000 2.968 35 N HA 0.148 4.888 4.740 -0.000 0.000 0.271 35 N C 1.258 176.763 175.510 -0.008 0.000 1.174 35 N CA 0.609 53.608 53.050 -0.085 0.000 1.096 35 N CB 0.124 38.601 38.487 -0.017 0.000 1.403 35 N HN 0.637 nan 8.380 nan 0.000 0.522 36 N N -0.265 118.439 118.700 0.007 0.000 2.515 36 N HA -0.061 4.679 4.740 -0.000 0.000 0.185 36 N C 1.626 177.153 175.510 0.028 0.000 1.109 36 N CA 0.337 53.410 53.050 0.038 0.000 0.903 36 N CB -0.000 38.523 38.487 0.061 0.000 0.969 36 N HN 0.290 nan 8.380 nan 0.000 0.450 37 G N -0.521 108.290 108.800 0.018 0.000 2.421 37 G HA2 0.135 4.095 3.960 -0.000 0.000 0.217 37 G HA3 0.135 4.095 3.960 -0.000 0.000 0.217 37 G C 0.529 175.436 174.900 0.011 0.000 1.143 37 G CA 0.461 45.569 45.100 0.013 0.000 0.784 37 G HN 0.598 nan 8.290 nan 0.000 0.541 38 A N -0.360 122.474 122.820 0.023 0.000 2.286 38 A HA 0.723 5.043 4.320 -0.000 0.000 0.286 38 A C 0.565 178.164 177.584 0.025 0.000 1.097 38 A CA 0.191 52.244 52.037 0.026 0.000 0.821 38 A CB 0.844 19.874 19.000 0.051 0.000 1.076 38 A HN 0.594 nan 8.150 nan 0.000 0.490 39 G N -0.694 108.106 108.800 -0.001 0.000 2.461 39 G HA2 0.556 4.516 3.960 -0.000 0.000 0.329 39 G HA3 0.556 4.516 3.960 -0.000 0.000 0.329 39 G C -2.821 172.044 174.900 -0.059 0.000 1.170 39 G CA -1.712 43.355 45.100 -0.055 0.000 0.935 39 G HN 0.426 nan 8.290 nan 0.000 0.492 40 P HA 0.062 nan 4.420 nan 0.000 0.238 40 P C 0.447 177.710 177.300 -0.061 0.000 1.434 40 P CA 0.604 63.464 63.100 -0.400 0.000 1.292 40 P CB -0.292 30.838 31.700 -0.950 0.000 1.804 41 T N -1.337 113.284 114.554 0.111 0.000 3.316 41 T HA 0.303 4.653 4.350 -0.000 0.000 0.253 41 T C -0.157 174.519 174.700 -0.040 0.000 0.995 41 T CA -0.555 61.547 62.100 0.003 0.000 1.031 41 T CB -0.641 68.174 68.868 -0.088 0.000 1.125 41 T HN -0.034 nan 8.240 nan 0.000 0.539 42 Y N 0.713 121.052 120.300 0.065 0.000 2.528 42 Y HA 0.505 5.055 4.550 -0.000 0.000 0.335 42 Y C -1.510 174.478 175.900 0.147 0.000 1.093 42 Y CA -2.435 55.747 58.100 0.136 0.000 1.134 42 Y CB 1.165 39.772 38.460 0.245 0.000 1.253 42 Y HN 0.008 nan 8.280 nan 0.000 0.478 43 P HA 0.042 nan 4.420 nan 0.000 0.215 43 P C -0.590 176.827 177.300 0.195 0.000 1.157 43 P CA 1.046 64.253 63.100 0.178 0.000 0.856 43 P CB 0.332 32.105 31.700 0.123 0.000 0.786 44 A N -0.207 122.743 122.820 0.217 0.000 2.324 44 A HA 0.550 4.870 4.320 -0.000 0.000 0.330 44 A C -0.634 177.044 177.584 0.157 0.000 1.165 44 A CA -0.336 51.792 52.037 0.152 0.000 0.813 44 A CB 0.792 19.843 19.000 0.085 0.000 1.197 44 A HN 0.041 nan 8.150 nan 0.000 0.484 45 Q N 2.215 122.055 119.800 0.067 0.000 2.337 45 Q HA 0.543 4.883 4.340 -0.000 0.000 0.260 45 Q C -1.920 174.013 176.000 -0.112 0.000 0.982 45 Q CA -0.349 55.386 55.803 -0.114 0.000 0.734 45 Q CB 1.622 30.367 28.738 0.011 0.000 1.272 45 Q HN 0.567 nan 8.270 nan 0.000 0.461 46 V N 2.949 122.797 119.914 -0.109 0.000 2.732 46 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 46 V C -0.393 175.925 176.094 0.374 0.000 1.053 46 V CA -0.557 61.818 62.300 0.124 0.000 0.957 46 V CB 1.844 33.723 31.823 0.093 0.000 1.018 46 V HN 0.777 nan 8.190 nan 0.000 0.452 47 E N 2.418 122.779 120.200 0.270 0.000 2.317 47 E HA 0.558 4.908 4.350 -0.000 0.000 0.270 47 E C -1.544 174.796 176.600 -0.434 0.000 0.885 47 E CA -1.002 55.296 56.400 -0.169 0.000 0.760 47 E CB 2.851 32.386 29.700 -0.276 0.000 1.227 47 E HN 0.421 nan 8.360 nan 0.000 0.434 48 L N 2.592 123.298 121.223 -0.862 0.000 2.255 48 L HA 0.298 4.638 4.340 -0.000 0.000 0.289 48 L C -1.304 175.408 176.870 -0.264 0.000 1.046 48 L CA -0.563 53.891 54.840 -0.644 0.000 0.816 48 L CB 1.199 42.715 42.059 -0.905 0.000 1.197 48 L HN 0.370 nan 8.230 nan 0.000 0.427 49 V N 6.049 125.885 119.914 -0.131 0.000 2.394 49 V HA 0.360 4.480 4.120 -0.000 0.000 0.282 49 V C 0.165 176.230 176.094 -0.049 0.000 1.031 49 V CA -0.795 61.477 62.300 -0.048 0.000 0.881 49 V CB 1.674 33.499 31.823 0.003 0.000 0.982 49 V HN 0.464 nan 8.190 nan 0.000 0.451 50 V N 4.851 124.735 119.914 -0.050 0.000 2.614 50 V HA 0.146 4.266 4.120 -0.000 0.000 0.291 50 V C 1.092 177.171 176.094 -0.026 0.000 1.049 50 V CA 0.143 62.415 62.300 -0.047 0.000 1.038 50 V CB 1.219 33.006 31.823 -0.060 0.000 0.980 50 V HN 0.992 nan 8.190 nan 0.000 0.481 51 E N 3.631 123.817 120.200 -0.023 0.000 2.476 51 E HA 0.227 4.577 4.350 -0.000 0.000 0.196 51 E C -0.373 176.217 176.600 -0.017 0.000 1.029 51 E CA 0.051 56.443 56.400 -0.013 0.000 0.896 51 E CB 0.487 30.182 29.700 -0.009 0.000 1.012 51 E HN 0.565 nan 8.360 nan 0.000 0.475 52 K N 1.046 121.427 120.400 -0.032 0.000 2.543 52 K HA 0.320 4.640 4.320 -0.000 0.000 0.255 52 K C -3.013 173.537 176.600 -0.083 0.000 0.934 52 K CA -2.063 54.197 56.287 -0.045 0.000 0.810 52 K CB 2.376 34.852 32.500 -0.039 0.000 1.315 52 K HN -0.223 nan 8.250 nan 0.000 0.433 53 P HA 0.044 nan 4.420 nan 0.000 0.267 53 P C -0.907 176.284 177.300 -0.183 0.000 1.205 53 P CA -0.346 62.597 63.100 -0.262 0.000 0.765 53 P CB 0.699 32.131 31.700 -0.447 0.000 0.828 54 V N 0.518 120.335 119.914 -0.161 0.000 3.253 54 V HA 0.480 4.600 4.120 -0.000 0.000 0.300 54 V C -1.441 174.610 176.094 -0.072 0.000 1.398 54 V CA -1.001 61.243 62.300 -0.094 0.000 1.067 54 V CB 1.978 33.766 31.823 -0.059 0.000 1.102 54 V HN 0.268 nan 8.190 nan 0.000 0.455 55 Q N 0.962 120.747 119.800 -0.025 0.000 2.282 55 Q HA 0.705 5.045 4.340 -0.000 0.000 0.260 55 Q C -1.318 174.696 176.000 0.023 0.000 0.964 55 Q CA -0.542 55.268 55.803 0.012 0.000 0.880 55 Q CB 2.794 31.570 28.738 0.063 0.000 1.286 55 Q HN 0.721 nan 8.270 nan 0.000 0.445 56 I N 3.149 123.729 120.570 0.017 0.000 2.411 56 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 56 I C 0.072 176.203 176.117 0.023 0.000 1.012 56 I CA -0.648 60.654 61.300 0.005 0.000 1.119 56 I CB 1.137 39.115 38.000 -0.037 0.000 1.261 56 I HN 0.366 nan 8.210 nan 0.000 0.448 57 R N 4.523 125.043 120.500 0.032 0.000 2.679 57 R HA 0.028 4.368 4.340 -0.000 0.000 0.268 57 R C 1.436 177.766 176.300 0.051 0.000 1.044 57 R CA -0.302 55.830 56.100 0.053 0.000 1.105 57 R CB 0.427 30.733 30.300 0.010 0.000 0.989 57 R HN 0.658 nan 8.270 nan 0.000 0.447 58 H N 2.670 121.707 119.070 -0.054 0.000 2.518 58 H HA -0.123 4.433 4.556 -0.000 0.000 0.292 58 H C 0.498 175.796 175.328 -0.050 0.000 1.068 58 H CA 1.565 57.579 56.048 -0.055 0.000 1.275 58 H CB -0.271 29.466 29.762 -0.042 0.000 1.375 58 H HN 0.583 nan 8.280 nan 0.000 0.563 59 N N 1.147 119.589 118.700 -0.430 0.000 2.039 59 N HA -0.084 4.656 4.740 -0.000 0.000 0.193 59 N C 2.241 177.655 175.510 -0.159 0.000 1.044 59 N CA 1.183 54.019 53.050 -0.358 0.000 0.847 59 N CB -0.157 38.180 38.487 -0.250 0.000 1.030 59 N HN 0.429 nan 8.380 nan 0.000 0.422 60 A N 1.750 124.513 122.820 -0.094 0.000 1.933 60 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 60 A C 2.153 179.718 177.584 -0.031 0.000 1.175 60 A CA 0.960 52.971 52.037 -0.045 0.000 0.628 60 A CB -0.441 18.544 19.000 -0.023 0.000 0.814 60 A HN 0.097 nan 8.150 nan 0.000 0.444 61 L N -0.154 121.036 121.223 -0.055 0.000 1.989 61 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 61 L C 2.523 179.371 176.870 -0.036 0.000 1.071 61 L CA 2.402 57.200 54.840 -0.070 0.000 0.749 61 L CB -1.585 40.393 42.059 -0.135 0.000 0.890 61 L HN 0.541 nan 8.230 nan 0.000 0.431 62 E N 0.112 120.272 120.200 -0.066 0.000 2.058 62 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 62 E C 2.167 178.762 176.600 -0.009 0.000 0.997 62 E CA 1.720 58.090 56.400 -0.050 0.000 0.801 62 E CB -0.194 29.466 29.700 -0.067 0.000 0.746 62 E HN 0.346 nan 8.360 nan 0.000 0.450 63 A N 0.600 123.411 122.820 -0.016 0.000 1.933 63 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 63 A C 2.416 180.020 177.584 0.033 0.000 1.175 63 A CA 2.096 54.134 52.037 0.001 0.000 0.628 63 A CB -0.933 18.059 19.000 -0.013 0.000 0.814 63 A HN 0.385 nan 8.150 nan 0.000 0.444 64 A N -0.529 122.330 122.820 0.065 0.000 1.873 64 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 64 A C 2.296 179.956 177.584 0.128 0.000 1.186 64 A CA 1.530 53.639 52.037 0.121 0.000 0.616 64 A CB -0.504 18.622 19.000 0.211 0.000 0.823 64 A HN 0.477 nan 8.150 nan 0.000 0.442 65 R N -0.217 120.402 120.500 0.199 0.000 2.070 65 R HA -0.105 4.235 4.340 -0.000 0.000 0.233 65 R C 2.096 178.461 176.300 0.109 0.000 1.137 65 R CA 1.911 58.113 56.100 0.170 0.000 0.945 65 R CB -0.612 29.796 30.300 0.180 0.000 0.845 65 R HN 0.330 nan 8.270 nan 0.000 0.430 66 V N 1.293 121.250 119.914 0.072 0.000 2.252 66 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 66 V C 2.550 178.671 176.094 0.045 0.000 1.056 66 V CA 2.122 64.454 62.300 0.053 0.000 1.022 66 V CB -0.972 30.869 31.823 0.030 0.000 0.641 66 V HN 0.541 nan 8.190 nan 0.000 0.445 67 A N -0.518 122.323 122.820 0.035 0.000 2.032 67 A HA -0.135 4.184 4.320 -0.000 0.000 0.221 67 A C 2.299 179.895 177.584 0.020 0.000 1.165 67 A CA 2.368 54.418 52.037 0.021 0.000 0.645 67 A CB -0.574 18.430 19.000 0.008 0.000 0.807 67 A HN 0.629 nan 8.150 nan 0.000 0.453 68 A N -0.545 122.292 122.820 0.028 0.000 1.871 68 A HA -0.050 4.270 4.320 -0.000 0.000 0.211 68 A C 2.047 179.548 177.584 -0.138 0.000 1.207 68 A CA 1.211 53.244 52.037 -0.007 0.000 0.620 68 A CB -0.538 18.535 19.000 0.122 0.000 0.860 68 A HN 0.605 nan 8.150 nan 0.000 0.450 69 N N -0.422 118.244 118.700 -0.056 0.000 2.216 69 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 69 N C 2.010 177.467 175.510 -0.089 0.000 1.017 69 N CA 0.867 53.838 53.050 -0.132 0.000 0.861 69 N CB -0.167 38.396 38.487 0.126 0.000 0.986 69 N HN 0.442 nan 8.380 nan 0.000 0.428 70 R N -0.304 120.188 120.500 -0.014 0.000 2.152 70 R HA -0.189 4.151 4.340 -0.000 0.000 0.232 70 R C 1.746 178.029 176.300 -0.029 0.000 1.117 70 R CA 1.085 57.180 56.100 -0.007 0.000 0.981 70 R CB -0.246 30.066 30.300 0.021 0.000 0.870 70 R HN 0.384 nan 8.270 nan 0.000 0.451 71 Y N -0.296 119.909 120.300 -0.158 0.000 2.397 71 Y HA 0.015 4.565 4.550 -0.000 0.000 0.292 71 Y C 1.650 177.392 175.900 -0.263 0.000 1.115 71 Y CA 0.472 58.462 58.100 -0.184 0.000 1.208 71 Y CB 0.011 38.359 38.460 -0.185 0.000 1.046 71 Y HN -0.172 nan 8.280 nan 0.000 0.552 72 V N 1.472 121.125 119.914 -0.435 0.000 3.398 72 V HA -0.175 3.945 4.120 -0.000 0.000 0.275 72 V C 0.301 176.065 176.094 -0.550 0.000 1.207 72 V CA 1.172 63.069 62.300 -0.671 0.000 1.189 72 V CB -0.820 30.430 31.823 -0.955 0.000 0.838 72 V HN 0.378 nan 8.190 nan 0.000 0.546 73 Q N 0.141 119.686 119.800 -0.424 0.000 2.823 73 Q HA 0.240 4.580 4.340 -0.000 0.000 0.370 73 Q C 0.717 176.516 176.000 -0.335 0.000 1.110 73 Q CA 0.181 55.823 55.803 -0.268 0.000 0.990 73 Q CB -0.021 28.623 28.738 -0.157 0.000 1.383 73 Q HN 0.563 nan 8.270 nan 0.000 0.430 74 N N -2.029 116.414 118.700 -0.429 0.000 2.159 74 N HA 0.153 4.893 4.740 -0.000 0.000 0.217 74 N C 0.368 175.725 175.510 -0.255 0.000 1.223 74 N CA 0.175 52.986 53.050 -0.398 0.000 0.896 74 N CB 0.805 38.923 38.487 -0.615 0.000 1.064 74 N HN 0.004 nan 8.380 nan 0.000 0.518 75 S N -1.187 114.375 115.700 -0.230 0.000 2.549 75 S HA 0.508 4.978 4.470 -0.000 0.000 0.225 75 S C 0.242 174.820 174.600 -0.037 0.000 1.039 75 S CA 0.163 58.294 58.200 -0.115 0.000 0.942 75 S CB 1.237 64.372 63.200 -0.108 0.000 0.881 75 S HN 0.507 nan 8.310 nan 0.000 0.503 76 G N 0.923 109.691 108.800 -0.052 0.000 2.617 76 G HA2 0.204 4.164 3.960 -0.000 0.000 0.686 76 G HA3 0.204 4.164 3.960 -0.000 0.000 0.686 76 G C 0.493 175.415 174.900 0.037 0.000 1.214 76 G CA -0.412 44.681 45.100 -0.010 0.000 0.796 76 G HN 0.414 nan 8.290 nan 0.000 0.654 77 A N 0.428 123.261 122.820 0.021 0.000 1.948 77 A HA 0.295 4.615 4.320 -0.000 0.000 0.220 77 A C 2.305 179.916 177.584 0.046 0.000 1.177 77 A CA 2.990 55.048 52.037 0.035 0.000 0.636 77 A CB -0.256 18.754 19.000 0.017 0.000 0.815 77 A HN 2.534 nan 8.150 nan 0.000 0.449 78 A N -1.400 121.441 122.820 0.035 0.000 2.701 78 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 78 A C 0.804 178.403 177.584 0.026 0.000 1.197 78 A CA 0.443 52.490 52.037 0.016 0.000 0.963 78 A CB -0.848 18.156 19.000 0.007 0.000 1.175 78 A HN 1.018 nan 8.150 nan 0.000 0.531 79 A N 0.437 123.310 122.820 0.087 0.000 2.475 79 A HA 0.208 4.528 4.320 -0.000 0.000 0.239 79 A C 0.543 178.190 177.584 0.105 0.000 1.087 79 A CA -0.039 52.087 52.037 0.148 0.000 0.779 79 A CB -0.063 19.112 19.000 0.293 0.000 1.036 79 A HN 0.603 nan 8.150 nan 0.000 0.506 80 N N 0.633 119.438 118.700 0.176 0.000 2.719 80 N HA 0.443 5.183 4.740 -0.000 0.000 0.243 80 N C -1.469 174.281 175.510 0.400 0.000 1.104 80 N CA -0.089 53.082 53.050 0.202 0.000 0.981 80 N CB 0.007 38.592 38.487 0.164 0.000 1.290 80 N HN 0.604 nan 8.380 nan 0.000 0.513 81 Y N 0.249 120.681 120.300 0.220 0.000 2.687 81 Y HA 0.328 4.878 4.550 -0.000 0.000 0.338 81 Y C -2.204 173.696 175.900 0.001 0.000 1.189 81 Y CA -1.375 56.731 58.100 0.011 0.000 1.097 81 Y CB 0.571 38.991 38.460 -0.067 0.000 1.342 81 Y HN 0.127 nan 8.280 nan 0.000 0.461 82 K N 2.165 122.534 120.400 -0.052 0.000 2.443 82 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 82 K C -2.281 174.656 176.600 0.562 0.000 0.933 82 K CA -0.634 55.732 56.287 0.133 0.000 0.792 82 K CB 2.900 35.472 32.500 0.120 0.000 1.185 82 K HN 0.542 nan 8.250 nan 0.000 0.425 83 F N 2.437 122.602 119.950 0.360 0.000 2.458 83 F HA 0.482 5.009 4.527 -0.000 0.000 0.336 83 F C -0.652 175.373 175.800 0.376 0.000 1.114 83 F CA -1.062 57.158 58.000 0.367 0.000 0.987 83 F CB 1.642 40.847 39.000 0.341 0.000 1.130 83 F HN 0.498 nan 8.300 nan 0.000 0.458 84 R N 6.446 127.072 120.500 0.209 0.000 2.532 84 R HA 0.484 4.823 4.340 -0.000 0.000 0.297 84 R C -1.199 175.136 176.300 0.057 0.000 0.984 84 R CA -0.881 55.338 56.100 0.198 0.000 0.884 84 R CB 2.651 33.202 30.300 0.419 0.000 1.182 84 R HN 0.732 nan 8.270 nan 0.000 0.442 85 I N 4.687 125.265 120.570 0.012 0.000 2.306 85 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 85 I C 1.116 177.210 176.117 -0.038 0.000 1.036 85 I CA -0.594 60.553 61.300 -0.254 0.000 1.221 85 I CB 0.478 38.184 38.000 -0.489 0.000 1.385 85 I HN 0.684 nan 8.210 nan 0.000 0.472 86 R N 5.163 125.643 120.500 -0.033 0.000 2.276 86 R HA 0.156 4.496 4.340 -0.000 0.000 0.203 86 R C -0.145 176.251 176.300 0.161 0.000 1.017 86 R CA -0.024 56.154 56.100 0.129 0.000 1.010 86 R CB -0.298 30.081 30.300 0.132 0.000 0.900 86 R HN 0.403 nan 8.270 nan 0.000 0.469 87 K N 1.256 121.660 120.400 0.007 0.000 2.098 87 K HA 0.370 4.690 4.320 -0.000 0.000 0.258 87 K C -0.785 175.819 176.600 0.008 0.000 0.973 87 K CA -0.645 55.686 56.287 0.074 0.000 0.898 87 K CB 0.889 33.362 32.500 -0.045 0.000 1.057 87 K HN -0.138 nan 8.250 nan 0.000 0.447 88 F N 1.802 121.694 119.950 -0.098 0.000 2.551 88 F HA 0.293 4.820 4.527 -0.000 0.000 0.316 88 F C -1.848 173.619 175.800 -0.555 0.000 1.089 88 F CA -2.353 55.422 58.000 -0.376 0.000 0.915 88 F CB 1.930 40.419 39.000 -0.852 0.000 1.186 88 F HN 0.277 nan 8.300 nan 0.000 0.456 89 P HA 0.117 nan 4.420 nan 0.000 0.263 89 P C 0.165 177.346 177.300 -0.199 0.000 1.601 89 P CA 0.386 63.402 63.100 -0.140 0.000 1.161 89 P CB -0.276 31.398 31.700 -0.044 0.000 1.730 90 F N 0.084 120.111 119.950 0.129 0.000 2.387 90 F HA 0.031 4.558 4.527 -0.000 0.000 0.294 90 F C 1.649 177.509 175.800 0.100 0.000 1.093 90 F CA 0.079 58.134 58.000 0.091 0.000 1.420 90 F CB -0.373 38.679 39.000 0.087 0.000 1.086 90 F HN 0.289 nan 8.300 nan 0.000 0.531 91 H N 1.036 120.229 119.070 0.205 0.000 2.955 91 H HA 0.234 4.790 4.556 -0.000 0.000 0.290 91 H C -0.447 174.948 175.328 0.111 0.000 1.047 91 H CA -0.439 55.706 56.048 0.161 0.000 1.484 91 H CB 0.421 30.276 29.762 0.155 0.000 1.501 91 H HN -0.252 nan 8.280 nan 0.000 0.521 92 V N 7.618 127.410 119.914 -0.204 0.000 2.530 92 V HA 0.117 4.237 4.120 -0.000 0.000 0.282 92 V C 0.584 176.649 176.094 -0.049 0.000 1.048 92 V CA -0.269 61.964 62.300 -0.112 0.000 0.997 92 V CB 0.392 32.117 31.823 -0.163 0.000 0.987 92 V HN 0.662 nan 8.190 nan 0.000 0.477 93 I N 3.210 123.766 120.570 -0.023 0.000 2.530 93 I HA 0.755 4.925 4.170 -0.000 0.000 0.297 93 I C -0.198 175.931 176.117 0.020 0.000 1.011 93 I CA -1.001 60.305 61.300 0.009 0.000 1.107 93 I CB 1.887 39.821 38.000 -0.110 0.000 1.285 93 I HN 0.508 nan 8.210 nan 0.000 0.436 94 R N 2.872 123.417 120.500 0.076 0.000 2.875 94 R HA 0.738 5.078 4.340 -0.000 0.000 0.251 94 R C -0.989 175.391 176.300 0.133 0.000 1.123 94 R CA -0.943 55.168 56.100 0.019 0.000 1.064 94 R CB 1.693 31.868 30.300 -0.208 0.000 1.205 94 R HN 0.742 nan 8.270 nan 0.000 0.503 95 E N 0.685 120.911 120.200 0.044 0.000 2.321 95 E HA 0.100 4.450 4.350 -0.000 0.000 0.281 95 E C -1.555 175.042 176.600 -0.004 0.000 0.910 95 E CA -0.656 55.780 56.400 0.060 0.000 0.770 95 E CB 1.520 31.297 29.700 0.128 0.000 1.225 95 E HN 0.481 nan 8.360 nan 0.000 0.417 96 N N 4.299 122.985 118.700 -0.023 0.000 2.807 96 N HA 0.083 4.823 4.740 -0.000 0.000 0.259 96 N C -0.835 174.676 175.510 0.002 0.000 1.149 96 N CA -0.152 52.887 53.050 -0.019 0.000 1.042 96 N CB 0.192 38.661 38.487 -0.029 0.000 1.367 96 N HN 0.413 nan 8.380 nan 0.000 0.516 110 G N 1.348 110.155 108.800 0.011 0.000 3.450 110 G HA2 0.113 4.072 3.960 -0.000 0.000 0.147 110 G HA3 0.113 4.072 3.960 -0.000 0.000 0.147 110 G C 0.107 175.012 174.900 0.007 0.000 1.269 110 G CA -0.185 44.919 45.100 0.007 0.000 1.388 110 G HN 0.384 nan 8.290 nan 0.000 0.731 111 M N 1.511 121.115 119.600 0.007 0.000 2.428 111 M HA 0.360 4.840 4.480 -0.000 0.000 0.239 111 M C 0.991 177.300 176.300 0.016 0.000 1.121 111 M CA -0.189 55.116 55.300 0.008 0.000 1.019 111 M CB -0.297 32.306 32.600 0.004 0.000 1.485 111 M HN 0.337 nan 8.290 nan 0.000 0.484 112 R N 0.936 121.446 120.500 0.017 0.000 2.389 112 R HA 0.401 4.741 4.340 -0.000 0.000 0.295 112 R C 0.412 176.731 176.300 0.031 0.000 1.075 112 R CA 0.665 56.777 56.100 0.021 0.000 1.005 112 R CB 0.487 30.797 30.300 0.017 0.000 0.987 112 R HN 0.268 nan 8.270 nan 0.000 0.452 113 A N 4.771 127.614 122.820 0.038 0.000 2.511 113 A HA -0.112 4.208 4.320 -0.000 0.000 0.297 113 A C -1.385 176.245 177.584 0.076 0.000 1.476 113 A CA 0.545 52.615 52.037 0.056 0.000 0.757 113 A CB -1.140 17.888 19.000 0.047 0.000 1.072 113 A HN 0.887 nan 8.150 nan 0.000 0.413 114 P HA 0.032 nan 4.420 nan 0.000 0.241 114 P C 0.422 177.769 177.300 0.078 0.000 1.191 114 P CA 0.048 63.183 63.100 0.060 0.000 0.771 114 P CB -0.091 31.628 31.700 0.032 0.000 0.929 115 F N 2.559 122.502 119.950 -0.012 0.000 2.569 115 F HA 0.227 4.754 4.527 -0.000 0.000 0.395 115 F C 1.289 177.087 175.800 -0.004 0.000 1.028 115 F CA 0.160 58.147 58.000 -0.021 0.000 1.158 115 F CB -0.010 38.978 39.000 -0.020 0.000 1.023 115 F HN -0.077 nan 8.300 nan 0.000 0.547 116 G N 6.042 114.600 108.800 -0.403 0.000 2.667 116 G HA2 0.220 4.180 3.960 -0.000 0.000 0.250 116 G HA3 0.220 4.180 3.960 -0.000 0.000 0.250 116 G C -0.841 173.983 174.900 -0.128 0.000 1.212 116 G CA -0.816 44.153 45.100 -0.218 0.000 0.874 116 G HN 0.833 nan 8.290 nan 0.000 0.561 117 K N 0.398 120.787 120.400 -0.017 0.000 2.098 117 K HA 0.475 4.795 4.320 -0.000 0.000 0.258 117 K C -2.919 173.702 176.600 0.035 0.000 0.973 117 K CA -1.802 54.513 56.287 0.046 0.000 0.898 117 K CB 1.889 34.423 32.500 0.056 0.000 1.057 117 K HN 0.064 nan 8.250 nan 0.000 0.447 118 P HA -0.093 nan 4.420 nan 0.000 0.267 118 P C 0.198 177.510 177.300 0.020 0.000 1.209 118 P CA -0.241 62.891 63.100 0.053 0.000 0.763 118 P CB 0.728 32.466 31.700 0.064 0.000 0.816 119 V N 1.141 121.051 119.914 -0.006 0.000 3.502 119 V HA 0.651 4.771 4.120 -0.000 0.000 0.288 119 V C 0.585 176.646 176.094 -0.054 0.000 1.461 119 V CA 0.672 62.961 62.300 -0.020 0.000 1.029 119 V CB 0.087 31.905 31.823 -0.009 0.000 0.843 119 V HN 0.647 nan 8.190 nan 0.000 0.438 120 G N 0.421 109.167 108.800 -0.090 0.000 2.325 120 G HA2 0.536 4.496 3.960 -0.000 0.000 0.295 120 G HA3 0.536 4.496 3.960 -0.000 0.000 0.295 120 G C -0.813 173.991 174.900 -0.160 0.000 1.274 120 G CA 0.300 45.330 45.100 -0.116 0.000 0.857 120 G HN 0.873 nan 8.290 nan 0.000 0.499 121 T N -2.663 111.772 114.554 -0.199 0.000 2.900 121 T HA 0.965 5.315 4.350 -0.000 0.000 0.303 121 T C -0.363 174.334 174.700 -0.005 0.000 1.142 121 T CA 0.143 62.162 62.100 -0.135 0.000 1.007 121 T CB 1.783 70.514 68.868 -0.228 0.000 1.156 121 T HN 2.338 nan 8.240 nan 0.000 0.490 122 A N 0.653 123.508 122.820 0.058 0.000 2.594 122 A HA 0.974 5.294 4.320 -0.000 0.000 0.291 122 A C -0.816 176.832 177.584 0.107 0.000 1.105 122 A CA -0.785 51.308 52.037 0.094 0.000 0.694 122 A CB 1.292 20.362 19.000 0.117 0.000 1.291 122 A HN 1.696 nan 8.150 nan 0.000 0.410 123 A N 0.822 123.682 122.820 0.066 0.000 2.318 123 A HA 0.720 5.040 4.320 -0.000 0.000 0.324 123 A C -0.137 177.481 177.584 0.056 0.000 1.170 123 A CA -0.599 51.476 52.037 0.063 0.000 0.810 123 A CB 0.613 19.614 19.000 0.003 0.000 1.198 123 A HN 0.711 nan 8.150 nan 0.000 0.484 124 R N 1.534 122.084 120.500 0.083 0.000 2.202 124 R HA 0.480 4.820 4.340 -0.000 0.000 0.334 124 R C -1.193 175.134 176.300 0.044 0.000 1.036 124 R CA -0.237 55.883 56.100 0.032 0.000 0.878 124 R CB 1.236 31.552 30.300 0.026 0.000 1.067 124 R HN 0.473 nan 8.270 nan 0.000 0.457 125 V N 3.720 123.621 119.914 -0.021 0.000 2.448 125 V HA 0.216 4.336 4.120 -0.000 0.000 0.295 125 V C -0.384 175.669 176.094 -0.068 0.000 1.025 125 V CA -0.947 61.344 62.300 -0.014 0.000 0.859 125 V CB 1.537 33.327 31.823 -0.056 0.000 0.988 125 V HN 0.713 nan 8.190 nan 0.000 0.431 126 H N 1.858 120.906 119.070 -0.037 0.000 2.481 126 H HA 0.547 5.103 4.556 -0.000 0.000 0.339 126 H C 0.864 176.172 175.328 -0.034 0.000 1.131 126 H CA 0.779 56.807 56.048 -0.032 0.000 1.301 126 H CB 1.393 31.138 29.762 -0.028 0.000 1.476 126 H HN 0.903 nan 8.280 nan 0.000 0.529 127 G N 0.952 109.767 108.800 0.026 0.000 2.265 127 G HA2 0.280 4.240 3.960 -0.000 0.000 0.240 127 G HA3 0.280 4.240 3.960 -0.000 0.000 0.240 127 G C 0.647 175.571 174.900 0.039 0.000 1.270 127 G CA 0.392 45.501 45.100 0.015 0.000 0.901 127 G HN 1.053 nan 8.290 nan 0.000 0.507 128 A N 1.881 124.713 122.820 0.020 0.000 3.469 128 A HA -0.179 4.141 4.320 -0.000 0.000 0.244 128 A C 0.789 178.386 177.584 0.021 0.000 1.181 128 A CA 0.787 52.840 52.037 0.026 0.000 1.418 128 A CB -2.181 16.839 19.000 0.033 0.000 1.060 128 A HN 0.771 nan 8.150 nan 0.000 0.897 129 N N 1.052 119.747 118.700 -0.009 0.000 2.493 129 N HA 0.458 5.198 4.740 -0.000 0.000 0.275 129 N C -0.270 175.198 175.510 -0.069 0.000 1.186 129 N CA -0.109 52.888 53.050 -0.087 0.000 0.978 129 N CB 0.245 38.675 38.487 -0.096 0.000 1.184 129 N HN 0.687 nan 8.380 nan 0.000 0.487 130 H N 0.572 119.608 119.070 -0.058 0.000 2.488 130 H HA 0.204 4.760 4.556 -0.000 0.000 0.322 130 H C 0.634 175.866 175.328 -0.160 0.000 1.078 130 H CA -0.521 55.457 56.048 -0.117 0.000 1.260 130 H CB 1.737 31.435 29.762 -0.106 0.000 1.425 130 H HN 0.601 nan 8.280 nan 0.000 0.471 131 I N 1.865 122.340 120.570 -0.158 0.000 2.703 131 I HA 0.122 4.292 4.170 -0.000 0.000 0.259 131 I C -0.478 175.311 176.117 -0.546 0.000 1.151 131 I CA 0.358 61.438 61.300 -0.366 0.000 1.470 131 I CB 0.393 38.113 38.000 -0.468 0.000 1.112 131 I HN 0.268 nan 8.210 nan 0.000 0.437 132 F N 1.430 121.177 119.950 -0.338 0.000 2.551 132 F HA 0.531 5.058 4.527 -0.000 0.000 0.316 132 F C -0.445 175.106 175.800 -0.415 0.000 1.089 132 F CA -0.964 56.755 58.000 -0.468 0.000 0.915 132 F CB 2.007 40.564 39.000 -0.739 0.000 1.186 132 F HN -0.294 nan 8.300 nan 0.000 0.456 133 I N 2.700 123.270 120.570 -0.001 0.000 2.548 133 I HA 0.496 4.666 4.170 -0.000 0.000 0.287 133 I C -0.590 175.444 176.117 -0.138 0.000 1.103 133 I CA -0.679 60.530 61.300 -0.152 0.000 1.049 133 I CB 1.225 38.987 38.000 -0.397 0.000 1.232 133 I HN 0.618 nan 8.210 nan 0.000 0.429 134 A N 6.642 129.495 122.820 0.055 0.000 2.337 134 A HA 0.858 5.178 4.320 -0.000 0.000 0.331 134 A C -1.599 175.689 177.584 -0.493 0.000 1.137 134 A CA -0.538 51.526 52.037 0.044 0.000 0.807 134 A CB 1.524 20.560 19.000 0.061 0.000 1.250 134 A HN 0.675 nan 8.150 nan 0.000 0.468 135 W N 1.971 123.255 121.300 -0.027 0.000 2.424 135 W HA 0.542 5.202 4.660 -0.000 0.000 0.318 135 W C -0.905 175.341 176.519 -0.454 0.000 1.016 135 W CA -0.483 56.694 57.345 -0.280 0.000 1.268 135 W CB 1.718 30.886 29.460 -0.487 0.000 1.297 135 W HN 0.578 nan 8.180 nan 0.000 0.428 136 V N 4.991 124.919 119.914 0.023 0.000 3.040 136 V HA 0.471 4.591 4.120 -0.000 0.000 0.312 136 V C -0.204 176.073 176.094 0.305 0.000 1.115 136 V CA -0.838 61.554 62.300 0.152 0.000 0.998 136 V CB 2.200 34.018 31.823 -0.008 0.000 1.042 136 V HN 0.440 nan 8.190 nan 0.000 0.433 137 N N 3.604 122.486 118.700 0.304 0.000 2.434 137 N HA 0.383 5.123 4.740 -0.000 0.000 0.266 137 N C -2.690 172.883 175.510 0.105 0.000 1.223 137 N CA -1.399 51.770 53.050 0.197 0.000 0.972 137 N CB 0.534 39.105 38.487 0.141 0.000 1.207 137 N HN 0.434 nan 8.380 nan 0.000 0.525 138 P HA 0.000 nan 4.420 nan 0.000 0.248 138 P C -0.593 176.718 177.300 0.019 0.000 1.254 138 P CA 1.050 64.172 63.100 0.037 0.000 1.252 138 P CB -0.261 31.457 31.700 0.031 0.000 1.465 139 D N 2.233 122.634 120.400 0.002 0.000 3.888 139 D HA 0.115 4.755 4.640 -0.000 0.000 0.271 139 D C -2.588 173.670 176.300 -0.070 0.000 1.399 139 D CA -1.012 52.973 54.000 -0.025 0.000 0.775 139 D CB -0.214 40.581 40.800 -0.009 0.000 1.356 139 D HN 0.042 nan 8.370 nan 0.000 0.753 140 P HA 0.205 nan 4.420 nan 0.000 0.252 140 P C 0.193 177.410 177.300 -0.138 0.000 1.635 140 P CA 0.027 63.053 63.100 -0.124 0.000 1.206 140 P CB 0.129 31.776 31.700 -0.088 0.000 1.911 141 N N 0.543 119.135 118.700 -0.180 0.000 2.325 141 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 141 N C 1.589 176.971 175.510 -0.212 0.000 1.088 141 N CA 0.276 53.240 53.050 -0.142 0.000 0.879 141 N CB 0.280 38.648 38.487 -0.197 0.000 0.983 141 N HN 0.170 nan 8.380 nan 0.000 0.471 142 V N 0.920 120.597 119.914 -0.396 0.000 2.515 142 V HA -0.108 4.011 4.120 -0.000 0.000 0.250 142 V C 1.873 177.538 176.094 -0.715 0.000 1.058 142 V CA 1.678 63.554 62.300 -0.707 0.000 1.064 142 V CB -0.188 31.133 31.823 -0.837 0.000 0.675 142 V HN 0.132 nan 8.190 nan 0.000 0.461 143 E N -0.367 119.596 120.200 -0.395 0.000 2.160 143 E HA -0.279 4.070 4.350 -0.000 0.000 0.195 143 E C 2.106 178.629 176.600 -0.129 0.000 0.991 143 E CA 1.581 57.868 56.400 -0.188 0.000 0.810 143 E CB 0.024 29.670 29.700 -0.090 0.000 0.742 143 E HN 0.754 nan 8.360 nan 0.000 0.466 144 E N -0.022 120.078 120.200 -0.166 0.000 2.122 144 E HA -0.010 4.339 4.350 -0.000 0.000 0.190 144 E C 1.683 178.099 176.600 -0.307 0.000 0.977 144 E CA 0.987 57.272 56.400 -0.192 0.000 0.820 144 E CB -0.106 29.504 29.700 -0.151 0.000 0.770 144 E HN 0.230 nan 8.360 nan 0.000 0.462 145 A N 0.006 122.659 122.820 -0.279 0.000 2.019 145 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 145 A C 1.547 179.095 177.584 -0.060 0.000 1.164 145 A CA 1.273 53.163 52.037 -0.246 0.000 0.644 145 A CB -0.799 17.966 19.000 -0.391 0.000 0.805 145 A HN 0.421 nan 8.150 nan 0.000 0.449 146 W N -0.570 120.651 121.300 -0.133 0.000 2.704 146 W HA 0.194 4.854 4.660 -0.000 0.000 0.266 146 W C 2.255 178.725 176.519 -0.082 0.000 1.266 146 W CA 0.076 57.370 57.345 -0.085 0.000 1.377 146 W CB -0.570 28.870 29.460 -0.033 0.000 1.082 146 W HN 0.364 nan 8.180 nan 0.000 0.608 147 R N 1.063 121.627 120.500 0.107 0.000 2.096 147 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 147 R C 2.007 178.300 176.300 -0.011 0.000 1.127 147 R CA 1.295 57.409 56.100 0.024 0.000 0.968 147 R CB -0.091 30.182 30.300 -0.045 0.000 0.861 147 R HN 0.125 nan 8.270 nan 0.000 0.440 148 R N -0.617 119.850 120.500 -0.056 0.000 2.153 148 R HA 0.022 4.362 4.340 -0.000 0.000 0.218 148 R C 2.181 178.480 176.300 -0.002 0.000 1.072 148 R CA 0.936 56.994 56.100 -0.070 0.000 0.990 148 R CB -0.057 30.147 30.300 -0.161 0.000 0.889 148 R HN 0.187 nan 8.270 nan 0.000 0.452 149 A N 2.398 125.254 122.820 0.059 0.000 1.874 149 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 149 A C 1.895 179.522 177.584 0.071 0.000 1.189 149 A CA 1.117 53.200 52.037 0.077 0.000 0.615 149 A CB -0.221 18.831 19.000 0.087 0.000 0.830 149 A HN 0.173 nan 8.150 nan 0.000 0.443 150 K N -0.744 119.691 120.400 0.057 0.000 2.589 150 K HA 0.017 4.337 4.320 -0.000 0.000 0.192 150 K C 1.226 177.838 176.600 0.019 0.000 1.029 150 K CA 1.027 57.333 56.287 0.032 0.000 1.031 150 K CB -0.242 32.268 32.500 0.017 0.000 0.821 150 K HN 0.356 nan 8.250 nan 0.000 0.502 151 M N 1.164 120.775 119.600 0.018 0.000 2.476 151 M HA 0.070 4.550 4.480 -0.000 0.000 0.262 151 M C 0.875 177.178 176.300 0.005 0.000 1.111 151 M CA 1.314 56.616 55.300 0.004 0.000 1.127 151 M CB 0.384 32.979 32.600 -0.009 0.000 1.376 151 M HN 0.022 nan 8.290 nan 0.000 0.465 152 K N -0.218 120.191 120.400 0.015 0.000 2.455 152 K HA 0.277 4.597 4.320 -0.000 0.000 0.206 152 K C -0.652 175.957 176.600 0.014 0.000 1.027 152 K CA -0.136 56.159 56.287 0.013 0.000 1.113 152 K CB 0.730 33.239 32.500 0.016 0.000 0.850 152 K HN 0.214 nan 8.250 nan 0.000 0.503 153 V N -3.163 116.760 119.914 0.015 0.000 2.823 153 V HA 0.289 4.409 4.120 -0.000 0.000 0.312 153 V C 1.229 177.323 176.094 -0.001 0.000 1.072 153 V CA -0.860 61.443 62.300 0.005 0.000 0.937 153 V CB 1.640 33.465 31.823 0.003 0.000 1.013 153 V HN -0.032 nan 8.190 nan 0.000 0.430 154 T N 2.277 116.829 114.554 -0.004 0.000 2.597 154 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 154 T C -0.732 173.962 174.700 -0.011 0.000 1.053 154 T CA 2.453 64.549 62.100 -0.005 0.000 1.165 154 T CB -1.364 67.501 68.868 -0.004 0.000 0.863 154 T HN 0.884 nan 8.240 nan 0.000 0.427 155 P HA 0.223 nan 4.420 nan 0.000 0.274 155 P C -0.546 176.745 177.300 -0.015 0.000 1.246 155 P CA 0.058 63.146 63.100 -0.020 0.000 0.795 155 P CB 0.430 32.111 31.700 -0.030 0.000 1.006 156 T N 1.480 116.026 114.554 -0.014 0.000 2.913 156 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 156 T C 0.489 175.182 174.700 -0.012 0.000 1.029 156 T CA 0.112 62.206 62.100 -0.010 0.000 1.104 156 T CB 0.009 68.872 68.868 -0.007 0.000 0.964 156 T HN 0.237 nan 8.240 nan 0.000 0.532 157 I N 2.288 122.853 120.570 -0.009 0.000 2.934 157 I HA 0.399 4.569 4.170 -0.000 0.000 0.306 157 I C -0.306 175.809 176.117 -0.004 0.000 1.110 157 I CA -1.117 60.175 61.300 -0.014 0.000 1.019 157 I CB 2.316 40.301 38.000 -0.025 0.000 1.227 157 I HN 0.432 nan 8.210 nan 0.000 0.434 158 N N 4.463 123.159 118.700 -0.008 0.000 2.417 158 N HA 0.456 5.196 4.740 -0.000 0.000 0.274 158 N C -1.221 174.295 175.510 0.011 0.000 0.987 158 N CA -0.371 52.683 53.050 0.007 0.000 0.912 158 N CB 1.420 39.912 38.487 0.008 0.000 1.177 158 N HN 0.466 nan 8.380 nan 0.000 0.490 159 I N 2.462 123.061 120.570 0.049 0.000 2.301 159 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 159 I C 0.110 176.286 176.117 0.098 0.000 1.046 159 I CA -0.381 60.986 61.300 0.111 0.000 1.282 159 I CB 0.724 38.834 38.000 0.184 0.000 1.409 159 I HN 0.317 nan 8.210 nan 0.000 0.484 160 D N 5.034 125.485 120.400 0.085 0.000 2.256 160 D HA 0.262 4.902 4.640 -0.000 0.000 0.246 160 D C -0.904 175.441 176.300 0.075 0.000 1.042 160 D CA -0.125 53.911 54.000 0.059 0.000 0.841 160 D CB 2.196 43.008 40.800 0.020 0.000 1.223 160 D HN 0.336 nan 8.370 nan 0.000 0.470 161 S N 1.969 117.702 115.700 0.055 0.000 2.451 161 S HA 0.527 4.997 4.470 -0.000 0.000 0.301 161 S C 0.342 174.960 174.600 0.029 0.000 1.116 161 S CA -0.415 57.811 58.200 0.044 0.000 1.093 161 S CB 1.224 64.448 63.200 0.039 0.000 1.017 161 S HN 0.423 nan 8.310 nan 0.000 0.482 162 S N 4.395 120.109 115.700 0.024 0.000 2.910 162 S HA 0.352 4.822 4.470 -0.000 0.000 0.167 162 S C -2.355 172.281 174.600 0.059 0.000 0.681 162 S CA -0.245 57.977 58.200 0.036 0.000 0.828 162 S CB -1.164 62.053 63.200 0.028 0.000 0.739 162 S HN 0.587 nan 8.310 nan 0.000 0.611 163 P HA 0.513 nan 4.420 nan 0.000 0.273 163 P C -1.424 175.928 177.300 0.086 0.000 1.319 163 P CA 0.479 63.638 63.100 0.098 0.000 0.885 163 P CB 0.424 32.211 31.700 0.144 0.000 1.015 164 A N 3.167 126.025 122.820 0.064 0.000 1.922 164 A HA 0.454 4.774 4.320 -0.000 0.000 0.272 164 A C 0.676 178.285 177.584 0.041 0.000 1.356 164 A CA -0.307 51.762 52.037 0.053 0.000 1.041 164 A CB -0.329 18.699 19.000 0.047 0.000 1.197 164 A HN 0.422 nan 8.150 nan 0.000 0.533 165 G N 0.304 109.128 108.800 0.039 0.000 3.518 165 G HA2 0.230 4.190 3.960 -0.000 0.000 0.273 165 G HA3 0.230 4.190 3.960 -0.000 0.000 0.273 165 G C 0.120 175.036 174.900 0.027 0.000 1.199 165 G CA -0.108 45.011 45.100 0.031 0.000 0.899 165 G HN 0.685 nan 8.290 nan 0.000 0.533 166 N N 1.143 119.860 118.700 0.028 0.000 3.209 166 N HA 0.442 5.182 4.740 -0.000 0.000 0.309 166 N C 0.628 176.149 175.510 0.018 0.000 1.384 166 N CA -0.489 52.575 53.050 0.024 0.000 1.173 166 N CB 1.044 39.547 38.487 0.027 0.000 1.460 166 N HN 0.275 nan 8.380 nan 0.000 0.534 167 A N 0.000 122.830 122.820 0.017 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.045 52.037 0.013 0.000 0.836 167 A CB 0.000 19.008 19.000 0.014 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486