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 1ds7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 D N 0.438 120.830 120.400 -0.014 0.000 2.878 2 D HA 0.373 5.011 4.640 -0.002 0.000 0.211 2 D C -0.530 175.761 176.300 -0.015 0.000 1.271 2 D CA -0.429 53.563 54.000 -0.012 0.000 0.845 2 D CB 2.288 43.082 40.800 -0.009 0.000 1.679 2 D HN 0.276 nan 8.370 nan 0.000 0.536 3 I N 3.233 123.794 120.570 -0.015 0.000 2.876 3 I HA 0.177 4.346 4.170 -0.002 0.000 0.264 3 I C 1.269 177.377 176.117 -0.016 0.000 1.204 3 I CA 0.730 62.019 61.300 -0.019 0.000 1.485 3 I CB 0.021 38.010 38.000 -0.018 0.000 1.103 3 I HN 0.560 nan 8.210 nan 0.000 0.446 4 I N -0.476 120.087 120.570 -0.011 0.000 2.500 4 I HA -0.127 4.042 4.170 -0.002 0.000 0.252 4 I C 2.525 178.637 176.117 -0.009 0.000 1.142 4 I CA 0.985 62.280 61.300 -0.008 0.000 1.451 4 I CB -0.478 37.519 38.000 -0.005 0.000 1.093 4 I HN 0.031 nan 8.210 nan 0.000 0.430 5 S N -0.120 115.574 115.700 -0.009 0.000 2.368 5 S HA -0.155 4.314 4.470 -0.002 0.000 0.225 5 S C 2.226 176.820 174.600 -0.010 0.000 1.030 5 S CA 1.585 59.780 58.200 -0.008 0.000 0.999 5 S CB -0.367 62.828 63.200 -0.008 0.000 0.844 5 S HN 0.458 nan 8.310 nan 0.000 0.459 6 V N 0.856 120.760 119.914 -0.016 0.000 2.548 6 V HA 0.078 4.197 4.120 -0.002 0.000 0.249 6 V C 2.151 178.231 176.094 -0.024 0.000 1.055 6 V CA 1.600 63.886 62.300 -0.023 0.000 1.065 6 V CB -1.054 30.748 31.823 -0.035 0.000 0.681 6 V HN 0.389 nan 8.190 nan 0.000 0.462 7 A N 0.502 123.309 122.820 -0.020 0.000 1.902 7 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 7 A C 2.199 179.778 177.584 -0.008 0.000 1.181 7 A CA 2.194 54.221 52.037 -0.017 0.000 0.623 7 A CB -0.640 18.353 19.000 -0.013 0.000 0.818 7 A HN 0.616 nan 8.150 nan 0.000 0.443 8 L N -1.111 120.109 121.223 -0.004 0.000 2.179 8 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 8 L C 2.280 179.155 176.870 0.009 0.000 1.096 8 L CA 0.901 55.742 54.840 0.002 0.000 0.779 8 L CB -0.162 41.897 42.059 0.000 0.000 0.922 8 L HN 0.234 nan 8.230 nan 0.000 0.443 9 K N 0.703 121.108 120.400 0.009 0.000 2.314 9 K HA 0.029 4.348 4.320 -0.002 0.000 0.198 9 K C 0.744 177.375 176.600 0.051 0.000 1.045 9 K CA -0.036 56.267 56.287 0.027 0.000 0.988 9 K CB 0.087 32.599 32.500 0.020 0.000 0.783 9 K HN 0.364 nan 8.250 nan 0.000 0.484 10 R N 2.018 122.522 120.500 0.006 0.000 2.694 10 R HA 0.052 4.391 4.340 -0.002 0.000 0.268 10 R C 0.061 176.364 176.300 0.005 0.000 1.061 10 R CA 0.126 56.197 56.100 -0.048 0.000 1.133 10 R CB 0.147 30.399 30.300 -0.080 0.000 1.020 10 R HN 0.132 nan 8.270 nan 0.000 0.475 11 H N -1.216 117.818 119.070 -0.060 0.000 3.068 11 H HA 0.194 4.748 4.556 -0.003 0.000 0.342 11 H C -1.659 173.634 175.328 -0.058 0.000 1.284 11 H CA -0.789 55.222 56.048 -0.060 0.000 1.181 11 H CB 1.124 30.835 29.762 -0.085 0.000 1.898 11 H HN 0.794 nan 8.280 nan 0.000 0.540 12 S N 1.687 117.419 115.700 0.054 0.000 2.455 12 S HA 0.163 4.632 4.470 -0.002 0.000 0.278 12 S C 0.495 175.157 174.600 0.103 0.000 1.216 12 S CA -0.111 58.106 58.200 0.027 0.000 1.055 12 S CB -0.075 63.163 63.200 0.064 0.000 0.939 12 S HN 0.754 nan 8.310 nan 0.000 0.494 13 T N 1.569 116.097 114.554 -0.043 0.000 2.884 13 T HA 0.355 4.703 4.350 -0.002 0.000 0.298 13 T C 0.811 175.473 174.700 -0.064 0.000 0.998 13 T CA -0.832 61.216 62.100 -0.087 0.000 1.124 13 T CB 0.847 69.453 68.868 -0.437 0.000 0.931 13 T HN 0.573 nan 8.240 nan 0.000 0.531 14 K N 1.332 121.728 120.400 -0.007 0.000 2.284 14 K HA 0.348 4.667 4.320 -0.002 0.000 0.198 14 K C 0.802 177.448 176.600 0.077 0.000 1.048 14 K CA 0.359 56.685 56.287 0.066 0.000 0.987 14 K CB 0.355 32.909 32.500 0.090 0.000 0.800 14 K HN 0.825 nan 8.250 nan 0.000 0.486 15 A N 0.876 123.694 122.820 -0.003 0.000 2.393 15 A HA 0.696 5.015 4.320 -0.002 0.000 0.306 15 A C -1.260 176.301 177.584 -0.038 0.000 1.050 15 A CA -0.630 51.452 52.037 0.075 0.000 0.724 15 A CB 0.791 19.862 19.000 0.118 0.000 1.248 15 A HN 0.025 nan 8.150 nan 0.000 0.424 16 F N 0.719 120.743 119.950 0.122 0.000 2.507 16 F HA 0.386 4.912 4.527 -0.002 0.000 0.327 16 F C 0.424 176.277 175.800 0.089 0.000 1.068 16 F CA -0.275 57.792 58.000 0.112 0.000 0.965 16 F CB 1.786 40.835 39.000 0.083 0.000 1.192 16 F HN 0.538 nan 8.300 nan 0.000 0.476 17 D N 1.945 122.514 120.400 0.282 0.000 2.411 17 D HA 0.271 4.910 4.640 -0.002 0.000 0.225 17 D C 0.870 177.270 176.300 0.166 0.000 1.156 17 D CA 0.136 54.237 54.000 0.168 0.000 0.874 17 D CB 1.492 42.352 40.800 0.101 0.000 1.034 17 D HN 0.669 nan 8.370 nan 0.000 0.502 18 A N 3.075 125.973 122.820 0.130 0.000 1.986 18 A HA -0.212 4.106 4.320 -0.002 0.000 0.220 18 A C 2.110 179.736 177.584 0.070 0.000 1.171 18 A CA 1.929 54.019 52.037 0.089 0.000 0.640 18 A CB -0.231 18.809 19.000 0.065 0.000 0.811 18 A HN 0.522 nan 8.150 nan 0.000 0.451 19 S N -0.593 115.146 115.700 0.065 0.000 2.489 19 S HA -0.031 4.438 4.470 -0.002 0.000 0.228 19 S C 0.476 175.112 174.600 0.059 0.000 0.995 19 S CA 0.304 58.533 58.200 0.048 0.000 0.934 19 S CB -0.217 63.003 63.200 0.032 0.000 0.771 19 S HN 0.392 nan 8.310 nan 0.000 0.522 20 K N 2.644 123.101 120.400 0.094 0.000 2.250 20 K HA 0.372 4.691 4.320 -0.002 0.000 0.280 20 K C -0.725 175.989 176.600 0.190 0.000 1.098 20 K CA -0.113 56.256 56.287 0.138 0.000 0.916 20 K CB 1.019 33.624 32.500 0.175 0.000 1.209 20 K HN 0.130 nan 8.250 nan 0.000 0.461 21 K N 1.510 121.993 120.400 0.138 0.000 2.095 21 K HA 0.440 4.758 4.320 -0.002 0.000 0.252 21 K C 0.265 176.953 176.600 0.147 0.000 0.977 21 K CA -0.550 55.816 56.287 0.131 0.000 0.900 21 K CB 0.929 33.481 32.500 0.088 0.000 1.060 21 K HN 0.311 nan 8.250 nan 0.000 0.449 22 L N 1.670 122.975 121.223 0.137 0.000 2.436 22 L HA 0.248 4.587 4.340 -0.002 0.000 0.265 22 L C 0.690 177.597 176.870 0.063 0.000 1.168 22 L CA -0.488 54.392 54.840 0.065 0.000 0.815 22 L CB 0.974 42.991 42.059 -0.071 0.000 1.109 22 L HN 0.803 nan 8.230 nan 0.000 0.462 23 T N -1.692 112.881 114.554 0.031 0.000 2.882 23 T HA 0.209 4.557 4.350 -0.002 0.000 0.287 23 T C -1.653 173.051 174.700 0.005 0.000 1.014 23 T CA -1.647 60.467 62.100 0.023 0.000 1.049 23 T CB 1.118 69.994 68.868 0.014 0.000 1.001 23 T HN 0.438 nan 8.240 nan 0.000 0.525 24 P HA -0.109 nan 4.420 nan 0.000 0.221 24 P C 1.249 178.539 177.300 -0.017 0.000 1.145 24 P CA 0.943 64.047 63.100 0.007 0.000 0.795 24 P CB 0.176 31.883 31.700 0.011 0.000 0.775 25 E N 0.159 120.347 120.200 -0.020 0.000 2.072 25 E HA -0.158 4.191 4.350 -0.002 0.000 0.190 25 E C 2.101 178.671 176.600 -0.050 0.000 0.982 25 E CA 0.947 57.329 56.400 -0.029 0.000 0.803 25 E CB -0.025 29.661 29.700 -0.023 0.000 0.755 25 E HN 0.354 nan 8.360 nan 0.000 0.453 26 Q N -0.313 119.450 119.800 -0.061 0.000 2.172 26 Q HA -0.043 4.296 4.340 -0.002 0.000 0.200 26 Q C 2.057 177.967 176.000 -0.151 0.000 0.964 26 Q CA 0.999 56.745 55.803 -0.095 0.000 0.855 26 Q CB -0.010 28.675 28.738 -0.087 0.000 0.918 26 Q HN 0.188 nan 8.270 nan 0.000 0.444 27 A N 1.027 123.744 122.820 -0.172 0.000 2.015 27 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 27 A C 1.905 179.407 177.584 -0.137 0.000 1.163 27 A CA 1.643 53.528 52.037 -0.254 0.000 0.646 27 A CB -0.242 18.667 19.000 -0.153 0.000 0.806 27 A HN 0.302 nan 8.150 nan 0.000 0.448 28 E N 0.014 120.164 120.200 -0.082 0.000 2.076 28 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 28 E C 2.079 178.646 176.600 -0.055 0.000 0.979 28 E CA 1.409 57.777 56.400 -0.053 0.000 0.807 28 E CB -0.358 29.323 29.700 -0.033 0.000 0.761 28 E HN 0.672 nan 8.360 nan 0.000 0.454 29 Q N -0.197 119.564 119.800 -0.064 0.000 2.096 29 Q HA -0.158 4.180 4.340 -0.002 0.000 0.204 29 Q C 2.200 178.167 176.000 -0.055 0.000 0.982 29 Q CA 1.498 57.265 55.803 -0.060 0.000 0.850 29 Q CB -0.206 28.488 28.738 -0.073 0.000 0.901 29 Q HN 0.307 nan 8.270 nan 0.000 0.422 30 I N 1.114 121.642 120.570 -0.070 0.000 2.264 30 I HA -0.282 3.887 4.170 -0.002 0.000 0.248 30 I C 1.901 178.024 176.117 0.009 0.000 1.111 30 I CA 1.563 62.863 61.300 0.000 0.000 1.382 30 I CB -0.042 37.934 38.000 -0.041 0.000 1.060 30 I HN 0.074 nan 8.210 nan 0.000 0.418 31 K N -0.885 119.467 120.400 -0.079 0.000 2.167 31 K HA -0.049 4.269 4.320 -0.002 0.000 0.203 31 K C 1.936 178.472 176.600 -0.106 0.000 1.052 31 K CA 1.568 57.769 56.287 -0.144 0.000 0.956 31 K CB -0.223 32.212 32.500 -0.109 0.000 0.735 31 K HN 0.322 nan 8.250 nan 0.000 0.451 32 T N 2.081 116.624 114.554 -0.019 0.000 2.821 32 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 32 T C 1.861 176.623 174.700 0.103 0.000 1.046 32 T CA 0.846 62.996 62.100 0.083 0.000 1.139 32 T CB -0.082 68.820 68.868 0.057 0.000 0.871 32 T HN 0.104 nan 8.240 nan 0.000 0.454 33 L N 0.266 121.509 121.223 0.034 0.000 2.141 33 L HA 0.021 4.359 4.340 -0.002 0.000 0.209 33 L C 2.378 179.225 176.870 -0.038 0.000 1.094 33 L CA 0.927 55.800 54.840 0.056 0.000 0.763 33 L CB -0.461 41.663 42.059 0.108 0.000 0.908 33 L HN 0.264 nan 8.230 nan 0.000 0.437 34 L N -0.752 120.315 121.223 -0.260 0.000 2.056 34 L HA -0.219 4.120 4.340 -0.002 0.000 0.207 34 L C 2.652 179.132 176.870 -0.651 0.000 1.078 34 L CA 1.262 55.616 54.840 -0.809 0.000 0.749 34 L CB -0.429 40.790 42.059 -1.400 0.000 0.901 34 L HN 0.379 nan 8.230 nan 0.000 0.433 35 Q N -0.317 119.301 119.800 -0.304 0.000 2.096 35 Q HA -0.178 4.160 4.340 -0.002 0.000 0.197 35 Q C 1.431 177.345 176.000 -0.143 0.000 0.964 35 Q CA 1.379 57.099 55.803 -0.138 0.000 0.838 35 Q CB -0.013 28.637 28.738 -0.148 0.000 0.906 35 Q HN 0.485 nan 8.270 nan 0.000 0.444 36 Y N 0.898 121.208 120.300 0.017 0.000 2.470 36 Y HA 0.178 4.727 4.550 -0.002 0.000 0.302 36 Y C 0.512 176.458 175.900 0.077 0.000 1.194 36 Y CA -0.159 57.977 58.100 0.059 0.000 1.271 36 Y CB 0.513 38.987 38.460 0.024 0.000 1.092 36 Y HN 0.002 nan 8.280 nan 0.000 0.513 37 S N 2.154 117.943 115.700 0.149 0.000 2.584 37 S HA 0.292 4.761 4.470 -0.002 0.000 0.273 37 S C -2.183 172.595 174.600 0.296 0.000 1.311 37 S CA -1.538 56.750 58.200 0.146 0.000 1.034 37 S CB 0.589 63.776 63.200 -0.022 0.000 0.939 37 S HN 0.066 nan 8.310 nan 0.000 0.513 38 P HA 0.369 nan 4.420 nan 0.000 0.274 38 P C -1.128 176.354 177.300 0.303 0.000 1.256 38 P CA -0.423 62.817 63.100 0.234 0.000 0.795 38 P CB 0.894 32.683 31.700 0.149 0.000 1.038 39 S N -1.906 113.897 115.700 0.170 0.000 2.565 39 S HA 0.274 4.742 4.470 -0.002 0.000 0.274 39 S C -0.612 173.966 174.600 -0.037 0.000 1.144 39 S CA -0.866 57.369 58.200 0.059 0.000 0.849 39 S CB 0.644 63.778 63.200 -0.110 0.000 1.103 39 S HN 0.428 nan 8.310 nan 0.000 0.455 40 S N 2.209 117.847 115.700 -0.104 0.000 2.596 40 S HA 0.344 4.812 4.470 -0.002 0.000 0.298 40 S C 1.339 175.912 174.600 -0.045 0.000 1.255 40 S CA 1.291 59.443 58.200 -0.080 0.000 1.083 40 S CB -1.181 61.995 63.200 -0.040 0.000 0.837 40 S HN 2.503 nan 8.310 nan 0.000 0.499 41 T N 2.128 116.679 114.554 -0.006 0.000 5.221 41 T HA -0.324 4.024 4.350 -0.002 0.000 0.299 41 T C 0.382 175.115 174.700 0.056 0.000 1.489 41 T CA 1.648 63.791 62.100 0.072 0.000 2.593 41 T CB -2.924 66.052 68.868 0.181 0.000 1.859 41 T HN 1.183 nan 8.240 nan 0.000 0.982 42 N N -0.255 118.450 118.700 0.009 0.000 2.714 42 N HA -0.301 4.438 4.740 -0.002 0.000 0.250 42 N C 0.994 176.463 175.510 -0.068 0.000 1.117 42 N CA 0.954 53.997 53.050 -0.011 0.000 0.719 42 N CB -1.249 37.253 38.487 0.025 0.000 1.081 42 N HN 1.174 nan 8.380 nan 0.000 0.557 43 S N -0.300 115.336 115.700 -0.107 0.000 2.447 43 S HA -0.177 4.291 4.470 -0.002 0.000 0.233 43 S C 0.704 175.203 174.600 -0.168 0.000 1.006 43 S CA 1.207 59.353 58.200 -0.090 0.000 0.957 43 S CB -0.067 63.065 63.200 -0.114 0.000 0.773 43 S HN 0.530 nan 8.310 nan 0.000 0.507 44 Q N 1.379 120.834 119.800 -0.575 0.000 2.406 44 Q HA -0.119 4.219 4.340 -0.002 0.000 0.339 44 Q C -2.317 173.019 176.000 -1.106 0.000 1.337 44 Q CA 0.442 55.441 55.803 -1.339 0.000 0.985 44 Q CB -1.653 26.735 28.738 -0.584 0.000 1.216 44 Q HN 0.572 nan 8.270 nan 0.000 0.415 45 P HA 0.049 nan 4.420 nan 0.000 0.230 45 P C -0.980 176.117 177.300 -0.338 0.000 1.791 45 P CA 0.380 63.133 63.100 -0.579 0.000 1.020 45 P CB -0.769 30.642 31.700 -0.481 0.000 1.977 46 W N 0.055 121.261 121.300 -0.156 0.000 3.025 46 W HA 0.685 5.343 4.660 -0.002 0.000 0.343 46 W C -1.842 174.316 176.519 -0.602 0.000 1.246 46 W CA -1.261 55.879 57.345 -0.342 0.000 1.178 46 W CB 0.255 29.460 29.460 -0.424 0.000 1.463 46 W HN 0.055 nan 8.180 nan 0.000 0.578 47 H N -0.146 118.498 119.070 -0.709 0.000 2.974 47 H HA 0.684 5.239 4.556 -0.002 0.000 0.366 47 H C -1.853 172.851 175.328 -1.039 0.000 1.155 47 H CA -1.102 54.377 56.048 -0.948 0.000 1.186 47 H CB 1.521 30.554 29.762 -1.215 0.000 1.799 47 H HN 0.300 nan 8.280 nan 0.000 0.541 48 F N 3.940 123.471 119.950 -0.698 0.000 2.540 48 F HA 0.488 5.013 4.527 -0.002 0.000 0.317 48 F C -0.510 174.982 175.800 -0.514 0.000 1.104 48 F CA -0.836 56.785 58.000 -0.632 0.000 0.913 48 F CB 1.442 40.001 39.000 -0.736 0.000 1.170 48 F HN 0.284 nan 8.300 nan 0.000 0.450 49 I N 3.604 124.007 120.570 -0.278 0.000 2.390 49 I HA 0.356 4.525 4.170 -0.002 0.000 0.283 49 I C -1.008 174.938 176.117 -0.284 0.000 1.016 49 I CA -0.762 60.364 61.300 -0.289 0.000 1.151 49 I CB 1.445 39.175 38.000 -0.451 0.000 1.293 49 I HN 0.246 nan 8.210 nan 0.000 0.458 50 V N 5.980 125.770 119.914 -0.208 0.000 2.333 50 V HA 0.507 4.625 4.120 -0.002 0.000 0.274 50 V C 0.591 176.613 176.094 -0.119 0.000 1.028 50 V CA -0.458 61.746 62.300 -0.160 0.000 0.851 50 V CB 1.193 32.953 31.823 -0.105 0.000 1.000 50 V HN 0.790 nan 8.190 nan 0.000 0.456 51 A N 3.835 126.573 122.820 -0.137 0.000 2.274 51 A HA 0.675 4.994 4.320 -0.002 0.000 0.309 51 A C 0.823 178.286 177.584 -0.202 0.000 1.226 51 A CA -0.266 51.696 52.037 -0.124 0.000 0.853 51 A CB 0.853 19.793 19.000 -0.100 0.000 1.146 51 A HN 0.823 nan 8.150 nan 0.000 0.518 52 S N 0.641 116.200 115.700 -0.236 0.000 2.575 52 S HA 0.074 4.542 4.470 -0.002 0.000 0.230 52 S C 1.035 175.493 174.600 -0.236 0.000 1.062 52 S CA 0.554 58.509 58.200 -0.409 0.000 0.913 52 S CB -0.140 62.770 63.200 -0.483 0.000 0.837 52 S HN 1.000 nan 8.310 nan 0.000 0.487 53 T N 1.135 115.608 114.554 -0.135 0.000 2.849 53 T HA 0.349 4.697 4.350 -0.002 0.000 0.284 53 T C 0.837 175.497 174.700 -0.067 0.000 1.004 53 T CA -0.519 61.531 62.100 -0.084 0.000 1.021 53 T CB 0.841 69.680 68.868 -0.049 0.000 1.013 53 T HN -0.107 nan 8.240 nan 0.000 0.527 54 E N 1.247 121.418 120.200 -0.048 0.000 2.106 54 E HA -0.099 4.249 4.350 -0.002 0.000 0.192 54 E C 1.941 178.527 176.600 -0.023 0.000 0.984 54 E CA 1.252 57.631 56.400 -0.036 0.000 0.806 54 E CB -0.290 29.395 29.700 -0.026 0.000 0.750 54 E HN 0.827 nan 8.360 nan 0.000 0.458 55 E N 0.531 120.719 120.200 -0.020 0.000 2.106 55 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 55 E C 2.137 178.737 176.600 0.001 0.000 0.984 55 E CA 1.167 57.559 56.400 -0.013 0.000 0.806 55 E CB -0.607 29.083 29.700 -0.016 0.000 0.750 55 E HN 0.342 nan 8.360 nan 0.000 0.458 56 G N 1.258 110.063 108.800 0.008 0.000 2.404 56 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.215 56 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.215 56 G C 1.396 176.334 174.900 0.064 0.000 1.174 56 G CA 0.581 45.715 45.100 0.056 0.000 0.780 56 G HN 0.121 nan 8.290 nan 0.000 0.537 57 K N 0.635 121.034 120.400 -0.002 0.000 2.057 57 K HA 0.016 4.335 4.320 -0.002 0.000 0.207 57 K C 2.912 179.515 176.600 0.005 0.000 1.049 57 K CA 1.032 57.306 56.287 -0.022 0.000 0.931 57 K CB -0.245 32.219 32.500 -0.061 0.000 0.714 57 K HN 0.258 nan 8.250 nan 0.000 0.440 58 A N 1.530 124.353 122.820 0.005 0.000 1.972 58 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 58 A C 2.054 179.652 177.584 0.024 0.000 1.169 58 A CA 1.212 53.254 52.037 0.008 0.000 0.635 58 A CB -0.347 18.652 19.000 -0.002 0.000 0.810 58 A HN 0.206 nan 8.150 nan 0.000 0.446 59 R N -0.932 119.593 120.500 0.041 0.000 2.115 59 R HA -0.041 4.297 4.340 -0.002 0.000 0.230 59 R C 1.974 178.368 176.300 0.157 0.000 1.111 59 R CA 1.324 57.444 56.100 0.033 0.000 0.976 59 R CB -0.284 29.998 30.300 -0.030 0.000 0.870 59 R HN 0.406 nan 8.270 nan 0.000 0.445 60 V N 0.436 120.474 119.914 0.206 0.000 2.323 60 V HA -0.141 3.978 4.120 -0.002 0.000 0.244 60 V C 2.237 178.374 176.094 0.072 0.000 1.041 60 V CA 1.781 64.180 62.300 0.165 0.000 1.025 60 V CB -0.518 31.309 31.823 0.008 0.000 0.656 60 V HN 0.378 nan 8.190 nan 0.000 0.451 61 A N -0.790 122.050 122.820 0.033 0.000 2.139 61 A HA -0.258 4.061 4.320 -0.002 0.000 0.221 61 A C 2.242 179.854 177.584 0.047 0.000 1.159 61 A CA 1.714 53.764 52.037 0.021 0.000 0.662 61 A CB -0.548 18.458 19.000 0.009 0.000 0.796 61 A HN 0.488 nan 8.150 nan 0.000 0.463 62 K N 0.253 120.690 120.400 0.061 0.000 2.209 62 K HA -0.130 4.188 4.320 -0.002 0.000 0.204 62 K C 2.184 178.841 176.600 0.094 0.000 1.048 62 K CA 1.472 57.795 56.287 0.061 0.000 0.940 62 K CB -0.129 32.396 32.500 0.043 0.000 0.729 62 K HN 0.716 nan 8.250 nan 0.000 0.451 63 S N -0.388 115.394 115.700 0.137 0.000 2.481 63 S HA -0.000 4.468 4.470 -0.002 0.000 0.231 63 S C 1.573 176.304 174.600 0.218 0.000 0.996 63 S CA 0.682 59.007 58.200 0.207 0.000 0.942 63 S CB 0.288 63.693 63.200 0.340 0.000 0.768 63 S HN 0.240 nan 8.310 nan 0.000 0.520 64 A N 0.242 123.155 122.820 0.154 0.000 2.423 64 A HA 0.832 5.151 4.320 -0.002 0.000 0.246 64 A C 1.880 179.521 177.584 0.096 0.000 1.278 64 A CA 0.317 52.444 52.037 0.149 0.000 0.903 64 A CB -0.535 18.500 19.000 0.059 0.000 0.997 64 A HN 0.623 nan 8.150 nan 0.000 0.510 65 A N 0.033 122.904 122.820 0.086 0.000 1.969 65 A HA 0.261 4.579 4.320 -0.002 0.000 0.218 65 A C 1.995 179.601 177.584 0.036 0.000 1.169 65 A CA 1.546 53.614 52.037 0.050 0.000 0.635 65 A CB -0.878 18.149 19.000 0.045 0.000 0.810 65 A HN 0.626 nan 8.150 nan 0.000 0.445 66 G N 0.001 108.830 108.800 0.048 0.000 2.529 66 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.167 66 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.167 66 G C 0.823 175.686 174.900 -0.062 0.000 1.615 66 G CA 0.844 45.942 45.100 -0.003 0.000 0.885 66 G HN 0.562 nan 8.290 nan 0.000 0.394 67 N N -0.959 117.623 118.700 -0.197 0.000 2.235 67 N HA 0.219 4.957 4.740 -0.002 0.000 0.209 67 N C -0.057 175.265 175.510 -0.314 0.000 1.122 67 N CA -0.150 52.764 53.050 -0.226 0.000 0.845 67 N CB 0.371 38.688 38.487 -0.284 0.000 1.004 67 N HN 0.400 nan 8.380 nan 0.000 0.499 68 Y N -0.499 119.713 120.300 -0.146 0.000 2.756 68 Y HA 0.176 4.725 4.550 -0.002 0.000 0.300 68 Y C 1.326 176.855 175.900 -0.619 0.000 1.113 68 Y CA -0.562 57.215 58.100 -0.538 0.000 1.291 68 Y CB 0.393 38.684 38.460 -0.281 0.000 1.175 68 Y HN -0.044 nan 8.280 nan 0.000 0.534 69 V N -0.425 119.344 119.914 -0.241 0.000 2.490 69 V HA -0.345 3.773 4.120 -0.002 0.000 0.250 69 V C 1.980 178.036 176.094 -0.063 0.000 1.061 69 V CA 1.978 64.229 62.300 -0.082 0.000 1.064 69 V CB -0.931 30.918 31.823 0.042 0.000 0.670 69 V HN 0.624 nan 8.190 nan 0.000 0.461 70 F N 0.596 120.612 119.950 0.110 0.000 2.583 70 F HA 0.044 4.569 4.527 -0.003 0.000 0.297 70 F C 1.779 177.650 175.800 0.117 0.000 1.131 70 F CA 0.825 58.885 58.000 0.099 0.000 1.467 70 F CB -0.949 38.105 39.000 0.090 0.000 1.097 70 F HN 0.121 nan 8.300 nan 0.000 0.586 71 N N 0.530 119.120 118.700 -0.183 0.000 2.368 71 N HA -0.018 4.721 4.740 -0.002 0.000 0.178 71 N C 1.577 177.089 175.510 0.003 0.000 1.076 71 N CA 0.424 53.445 53.050 -0.048 0.000 0.889 71 N CB -0.116 38.286 38.487 -0.142 0.000 1.040 71 N HN 0.442 nan 8.380 nan 0.000 0.463 72 E N 0.891 121.086 120.200 -0.009 0.000 2.048 72 E HA -0.163 4.186 4.350 -0.002 0.000 0.202 72 E C 1.722 178.343 176.600 0.035 0.000 1.021 72 E CA 1.057 57.465 56.400 0.013 0.000 0.825 72 E CB 0.132 29.843 29.700 0.018 0.000 0.756 72 E HN 0.116 nan 8.360 nan 0.000 0.454 73 R N 0.764 121.304 120.500 0.066 0.000 2.133 73 R HA -0.182 4.156 4.340 -0.002 0.000 0.247 73 R C 2.175 178.538 176.300 0.104 0.000 1.151 73 R CA 1.335 57.487 56.100 0.086 0.000 0.971 73 R CB -0.386 29.981 30.300 0.113 0.000 0.866 73 R HN 0.078 nan 8.270 nan 0.000 0.447 74 K N -0.000 120.479 120.400 0.132 0.000 2.063 74 K HA -0.070 4.248 4.320 -0.002 0.000 0.208 74 K C 2.126 178.714 176.600 -0.020 0.000 1.048 74 K CA 1.690 58.083 56.287 0.176 0.000 0.928 74 K CB -0.074 32.550 32.500 0.206 0.000 0.713 74 K HN 0.152 nan 8.250 nan 0.000 0.442 75 M N -0.235 119.340 119.600 -0.041 0.000 2.492 75 M HA -0.019 4.460 4.480 -0.002 0.000 0.262 75 M C 1.578 177.816 176.300 -0.103 0.000 1.090 75 M CA 1.029 56.266 55.300 -0.106 0.000 1.110 75 M CB 0.067 32.617 32.600 -0.083 0.000 1.407 75 M HN 0.062 nan 8.290 nan 0.000 0.470 76 L N -0.334 120.857 121.223 -0.055 0.000 2.221 76 L HA -0.031 4.307 4.340 -0.002 0.000 0.202 76 L C 1.746 178.591 176.870 -0.042 0.000 1.074 76 L CA 0.538 55.354 54.840 -0.040 0.000 0.795 76 L CB -0.318 41.738 42.059 -0.004 0.000 0.960 76 L HN 0.173 nan 8.230 nan 0.000 0.458 77 D N 0.930 121.322 120.400 -0.012 0.000 2.269 77 D HA 0.016 4.655 4.640 -0.002 0.000 0.208 77 D C 1.043 177.322 176.300 -0.036 0.000 0.963 77 D CA 0.545 54.562 54.000 0.029 0.000 0.864 77 D CB -0.027 40.856 40.800 0.139 0.000 0.936 77 D HN 0.219 nan 8.370 nan 0.000 0.505 78 A N 0.571 123.231 122.820 -0.267 0.000 2.425 78 A HA 0.176 4.495 4.320 -0.002 0.000 0.242 78 A C 1.643 179.099 177.584 -0.212 0.000 1.077 78 A CA 0.206 51.944 52.037 -0.498 0.000 0.781 78 A CB 0.792 19.199 19.000 -0.988 0.000 1.020 78 A HN 0.061 nan 8.150 nan 0.000 0.494 79 S N 0.517 116.152 115.700 -0.107 0.000 2.338 79 S HA -0.073 4.396 4.470 -0.002 0.000 0.218 79 S C 0.620 175.188 174.600 -0.054 0.000 1.032 79 S CA 1.453 59.659 58.200 0.009 0.000 0.999 79 S CB -0.436 62.864 63.200 0.167 0.000 0.905 79 S HN 0.808 nan 8.310 nan 0.000 0.439 80 H N -0.972 118.017 119.070 -0.134 0.000 2.572 80 H HA 0.657 5.212 4.556 -0.002 0.000 0.359 80 H C -1.194 174.039 175.328 -0.158 0.000 1.134 80 H CA -0.531 55.443 56.048 -0.123 0.000 1.187 80 H CB 1.853 31.561 29.762 -0.090 0.000 1.597 80 H HN 0.060 nan 8.280 nan 0.000 0.524 81 V N 3.415 123.286 119.914 -0.071 0.000 2.443 81 V HA 0.260 4.378 4.120 -0.002 0.000 0.293 81 V C -0.669 175.331 176.094 -0.158 0.000 1.021 81 V CA -0.780 61.442 62.300 -0.129 0.000 0.848 81 V CB 1.765 33.491 31.823 -0.162 0.000 0.998 81 V HN 0.544 nan 8.190 nan 0.000 0.424 82 V N 7.242 127.052 119.914 -0.172 0.000 2.398 82 V HA 0.724 4.842 4.120 -0.002 0.000 0.286 82 V C -0.362 175.558 176.094 -0.290 0.000 1.026 82 V CA -0.368 61.746 62.300 -0.309 0.000 0.868 82 V CB 1.945 33.457 31.823 -0.519 0.000 0.982 82 V HN 0.835 nan 8.190 nan 0.000 0.443 83 V N 7.216 126.925 119.914 -0.341 0.000 2.347 83 V HA 0.606 4.724 4.120 -0.002 0.000 0.280 83 V C -0.731 175.217 176.094 -0.244 0.000 1.021 83 V CA -0.412 61.733 62.300 -0.257 0.000 0.847 83 V CB 0.935 32.558 31.823 -0.334 0.000 0.990 83 V HN 0.707 nan 8.190 nan 0.000 0.444 84 F N 5.398 125.248 119.950 -0.167 0.000 2.438 84 F HA 0.588 5.113 4.527 -0.003 0.000 0.356 84 F C 0.804 176.558 175.800 -0.077 0.000 1.099 84 F CA -0.007 57.939 58.000 -0.089 0.000 1.185 84 F CB 0.545 39.467 39.000 -0.130 0.000 1.115 84 F HN 0.583 nan 8.300 nan 0.000 0.526 85 C N 2.386 121.682 119.300 -0.006 0.000 2.614 85 C HA 0.936 5.394 4.460 -0.002 0.000 0.320 85 C C 0.090 175.130 174.990 0.083 0.000 1.200 85 C CA -1.017 58.020 59.018 0.031 0.000 1.700 85 C CB 1.000 28.712 27.740 -0.047 0.000 2.275 85 C HN 0.950 nan 8.230 nan 0.000 0.492 86 A N 1.590 124.501 122.820 0.152 0.000 2.380 86 A HA 0.706 5.025 4.320 -0.002 0.000 0.315 86 A C -0.647 177.008 177.584 0.118 0.000 1.101 86 A CA -0.588 51.530 52.037 0.135 0.000 0.771 86 A CB 0.697 19.759 19.000 0.103 0.000 1.287 86 A HN 0.870 nan 8.150 nan 0.000 0.436 87 K N 0.452 120.829 120.400 -0.038 0.000 2.414 87 K HA 0.161 4.479 4.320 -0.002 0.000 0.272 87 K C 1.189 177.667 176.600 -0.202 0.000 0.993 87 K CA 0.777 56.889 56.287 -0.293 0.000 0.964 87 K CB 0.591 32.794 32.500 -0.495 0.000 0.925 87 K HN 0.854 nan 8.250 nan 0.000 0.487 88 T N -1.362 113.045 114.554 -0.244 0.000 3.054 88 T HA 0.186 4.535 4.350 -0.002 0.000 0.259 88 T C 0.431 175.069 174.700 -0.104 0.000 1.092 88 T CA 0.023 62.042 62.100 -0.135 0.000 1.121 88 T CB 0.288 69.079 68.868 -0.129 0.000 0.912 88 T HN 0.533 nan 8.240 nan 0.000 0.489 89 A N 0.869 123.602 122.820 -0.146 0.000 2.566 89 A HA 0.695 5.013 4.320 -0.002 0.000 0.297 89 A C -1.029 176.496 177.584 -0.098 0.000 1.059 89 A CA -0.913 51.075 52.037 -0.082 0.000 0.691 89 A CB 1.311 20.273 19.000 -0.064 0.000 1.282 89 A HN 0.165 nan 8.150 nan 0.000 0.401 90 M N 3.744 123.338 119.600 -0.011 0.000 2.108 90 M HA 0.284 4.763 4.480 -0.002 0.000 0.347 90 M C -0.492 175.842 176.300 0.057 0.000 1.326 90 M CA -1.039 54.284 55.300 0.038 0.000 1.126 90 M CB -0.366 32.340 32.600 0.176 0.000 1.606 90 M HN 0.789 nan 8.290 nan 0.000 0.462 91 D N 2.445 122.886 120.400 0.068 0.000 2.326 91 D HA 0.257 4.896 4.640 -0.002 0.000 0.248 91 D C -0.388 175.992 176.300 0.134 0.000 1.001 91 D CA -0.509 53.541 54.000 0.083 0.000 0.961 91 D CB 1.105 41.939 40.800 0.057 0.000 1.183 91 D HN 0.392 nan 8.370 nan 0.000 0.502 92 D N 0.203 120.660 120.400 0.095 0.000 2.219 92 D HA -0.079 4.560 4.640 -0.002 0.000 0.205 92 D C 2.075 178.431 176.300 0.094 0.000 0.970 92 D CA 0.602 54.655 54.000 0.088 0.000 0.851 92 D CB 0.224 41.057 40.800 0.055 0.000 0.943 92 D HN 0.175 nan 8.370 nan 0.000 0.488 93 V N 0.512 120.491 119.914 0.108 0.000 2.427 93 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 93 V C 2.125 178.298 176.094 0.132 0.000 1.051 93 V CA 1.031 63.392 62.300 0.102 0.000 1.048 93 V CB -0.306 31.579 31.823 0.104 0.000 0.666 93 V HN 0.398 nan 8.190 nan 0.000 0.456 94 W N -0.170 121.130 121.300 0.001 0.000 2.409 94 W HA -0.114 4.544 4.660 -0.003 0.000 0.299 94 W C 2.013 178.535 176.519 0.005 0.000 1.203 94 W CA 0.911 58.255 57.345 -0.003 0.000 1.298 94 W CB -0.007 29.441 29.460 -0.019 0.000 1.127 94 W HN 0.219 nan 8.180 nan 0.000 0.528 95 L N 1.679 122.987 121.223 0.142 0.000 2.141 95 L HA -0.211 4.128 4.340 -0.002 0.000 0.209 95 L C 2.502 179.363 176.870 -0.014 0.000 1.094 95 L CA 2.368 57.251 54.840 0.071 0.000 0.763 95 L CB -1.514 40.621 42.059 0.125 0.000 0.908 95 L HN 0.090 nan 8.230 nan 0.000 0.437 96 K N -0.937 119.454 120.400 -0.015 0.000 2.167 96 K HA -0.107 4.211 4.320 -0.002 0.000 0.203 96 K C 2.050 178.601 176.600 -0.082 0.000 1.052 96 K CA 0.917 57.187 56.287 -0.030 0.000 0.956 96 K CB -0.360 32.135 32.500 -0.008 0.000 0.735 96 K HN 0.173 nan 8.250 nan 0.000 0.451 97 L N 1.270 122.394 121.223 -0.165 0.000 2.141 97 L HA -0.094 4.244 4.340 -0.002 0.000 0.209 97 L C 2.096 178.794 176.870 -0.287 0.000 1.094 97 L CA 1.125 55.811 54.840 -0.256 0.000 0.763 97 L CB -0.163 41.637 42.059 -0.432 0.000 0.908 97 L HN 0.188 nan 8.230 nan 0.000 0.437 98 V N -1.101 118.627 119.914 -0.310 0.000 2.255 98 V HA -0.219 3.899 4.120 -0.002 0.000 0.243 98 V C 2.409 178.467 176.094 -0.061 0.000 1.038 98 V CA 1.462 63.628 62.300 -0.223 0.000 1.008 98 V CB -0.209 31.492 31.823 -0.204 0.000 0.645 98 V HN 0.263 nan 8.190 nan 0.000 0.449 99 V N 0.250 120.167 119.914 0.004 0.000 2.490 99 V HA -0.256 3.863 4.120 -0.002 0.000 0.250 99 V C 2.168 178.338 176.094 0.127 0.000 1.061 99 V CA 2.413 64.782 62.300 0.115 0.000 1.064 99 V CB -0.496 31.374 31.823 0.078 0.000 0.670 99 V HN 0.607 nan 8.190 nan 0.000 0.461 100 D N -0.774 119.646 120.400 0.034 0.000 2.144 100 D HA -0.155 4.483 4.640 -0.002 0.000 0.200 100 D C 2.100 178.415 176.300 0.026 0.000 0.978 100 D CA 1.397 55.416 54.000 0.032 0.000 0.833 100 D CB -0.115 40.680 40.800 -0.010 0.000 0.961 100 D HN 0.539 nan 8.370 nan 0.000 0.470 101 Q N 0.875 120.665 119.800 -0.016 0.000 2.172 101 Q HA -0.072 4.267 4.340 -0.002 0.000 0.200 101 Q C 1.727 177.718 176.000 -0.015 0.000 0.964 101 Q CA 1.231 57.013 55.803 -0.034 0.000 0.855 101 Q CB 0.009 28.696 28.738 -0.085 0.000 0.918 101 Q HN 0.256 nan 8.270 nan 0.000 0.444 102 E N -0.090 120.119 120.200 0.014 0.000 2.106 102 E HA -0.174 4.174 4.350 -0.002 0.000 0.192 102 E C 1.351 177.901 176.600 -0.085 0.000 0.984 102 E CA 1.190 57.563 56.400 -0.045 0.000 0.806 102 E CB -0.042 29.671 29.700 0.022 0.000 0.750 102 E HN 0.447 nan 8.360 nan 0.000 0.458 103 D N 0.522 121.007 120.400 0.142 0.000 2.117 103 D HA -0.087 4.552 4.640 -0.002 0.000 0.198 103 D C 1.874 178.213 176.300 0.065 0.000 0.982 103 D CA 1.353 55.477 54.000 0.206 0.000 0.828 103 D CB -0.048 40.919 40.800 0.278 0.000 0.967 103 D HN 0.104 nan 8.370 nan 0.000 0.464 104 A N 0.332 123.174 122.820 0.037 0.000 1.933 104 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 104 A C 1.696 179.277 177.584 -0.005 0.000 1.175 104 A CA 1.659 53.704 52.037 0.015 0.000 0.628 104 A CB -0.416 18.587 19.000 0.006 0.000 0.814 104 A HN 0.158 nan 8.150 nan 0.000 0.444 105 D N -0.800 119.583 120.400 -0.029 0.000 2.349 105 D HA 0.238 4.877 4.640 -0.002 0.000 0.224 105 D C 1.180 177.442 176.300 -0.063 0.000 1.029 105 D CA 1.024 55.000 54.000 -0.040 0.000 0.879 105 D CB -0.266 40.509 40.800 -0.043 0.000 0.906 105 D HN 0.591 nan 8.370 nan 0.000 0.528 106 G N 1.627 110.385 108.800 -0.070 0.000 2.256 106 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.272 106 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.272 106 G C 0.978 175.785 174.900 -0.155 0.000 1.076 106 G CA -0.045 45.010 45.100 -0.076 0.000 0.882 106 G HN 0.340 nan 8.290 nan 0.000 0.497 107 R N -1.386 118.906 120.500 -0.347 0.000 2.254 107 R HA 0.285 4.624 4.340 -0.002 0.000 0.195 107 R C 0.266 176.227 176.300 -0.564 0.000 0.957 107 R CA 0.451 56.238 56.100 -0.522 0.000 1.024 107 R CB 0.294 30.150 30.300 -0.740 0.000 0.952 107 R HN 0.452 nan 8.270 nan 0.000 0.484 108 F N -1.120 118.839 119.950 0.016 0.000 2.482 108 F HA 0.395 4.920 4.527 -0.002 0.000 0.331 108 F C 0.937 176.744 175.800 0.012 0.000 1.115 108 F CA -0.970 57.039 58.000 0.014 0.000 0.955 108 F CB 1.675 40.682 39.000 0.013 0.000 1.136 108 F HN -0.169 nan 8.300 nan 0.000 0.452 109 A N 1.297 124.230 122.820 0.189 0.000 1.984 109 A HA 0.151 4.470 4.320 -0.002 0.000 0.214 109 A C 0.972 178.613 177.584 0.094 0.000 1.173 109 A CA 1.194 53.295 52.037 0.107 0.000 0.673 109 A CB -0.353 18.692 19.000 0.074 0.000 0.830 109 A HN 0.723 nan 8.150 nan 0.000 0.453 110 T N -5.231 109.385 114.554 0.103 0.000 2.888 110 T HA 0.571 4.919 4.350 -0.002 0.000 0.288 110 T C -2.653 172.069 174.700 0.036 0.000 1.063 110 T CA -1.460 60.674 62.100 0.057 0.000 1.010 110 T CB 1.580 70.468 68.868 0.034 0.000 1.214 110 T HN -0.089 nan 8.240 nan 0.000 0.533 111 P HA 0.243 nan 4.420 nan 0.000 0.240 111 P C 0.795 178.046 177.300 -0.082 0.000 1.190 111 P CA 0.386 63.463 63.100 -0.038 0.000 0.781 111 P CB 0.174 31.861 31.700 -0.022 0.000 0.931 112 E N 0.115 120.281 120.200 -0.058 0.000 2.158 112 E HA 0.017 4.365 4.350 -0.002 0.000 0.191 112 E C 2.135 178.674 176.600 -0.101 0.000 0.982 112 E CA 1.024 57.384 56.400 -0.067 0.000 0.823 112 E CB -0.844 28.836 29.700 -0.033 0.000 0.766 112 E HN 0.109 nan 8.360 nan 0.000 0.468 113 A N 1.159 123.926 122.820 -0.087 0.000 1.930 113 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 113 A C 2.054 179.377 177.584 -0.435 0.000 1.175 113 A CA 1.678 53.663 52.037 -0.086 0.000 0.627 113 A CB -0.353 18.717 19.000 0.118 0.000 0.815 113 A HN 0.125 nan 8.150 nan 0.000 0.443 114 K N -0.282 119.693 120.400 -0.708 0.000 2.062 114 K HA -0.001 4.317 4.320 -0.002 0.000 0.205 114 K C 2.133 178.402 176.600 -0.551 0.000 1.051 114 K CA 1.120 56.698 56.287 -1.182 0.000 0.941 114 K CB -0.326 31.730 32.500 -0.740 0.000 0.719 114 K HN 0.322 nan 8.250 nan 0.000 0.440 115 A N 1.252 123.890 122.820 -0.303 0.000 1.877 115 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 115 A C 2.379 179.882 177.584 -0.134 0.000 1.186 115 A CA 1.849 53.784 52.037 -0.170 0.000 0.620 115 A CB -0.953 17.981 19.000 -0.110 0.000 0.822 115 A HN 0.481 nan 8.150 nan 0.000 0.443 116 A N 0.105 122.848 122.820 -0.128 0.000 1.908 116 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 116 A C 2.084 179.645 177.584 -0.039 0.000 1.181 116 A CA 1.853 53.849 52.037 -0.068 0.000 0.627 116 A CB -0.769 18.204 19.000 -0.045 0.000 0.818 116 A HN 0.678 nan 8.150 nan 0.000 0.445 117 N N -0.341 118.309 118.700 -0.084 0.000 2.188 117 N HA -0.199 4.540 4.740 -0.002 0.000 0.184 117 N C 1.549 177.081 175.510 0.037 0.000 1.018 117 N CA 1.791 54.849 53.050 0.015 0.000 0.858 117 N CB -0.186 38.316 38.487 0.025 0.000 0.989 117 N HN 0.591 nan 8.380 nan 0.000 0.426 118 D N 0.254 120.631 120.400 -0.039 0.000 2.144 118 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 118 D C 2.037 178.363 176.300 0.044 0.000 0.978 118 D CA 1.091 55.094 54.000 0.006 0.000 0.833 118 D CB 0.129 40.904 40.800 -0.040 0.000 0.961 118 D HN 0.103 nan 8.370 nan 0.000 0.470 119 K N -0.586 119.826 120.400 0.020 0.000 2.057 119 K HA -0.000 4.318 4.320 -0.002 0.000 0.206 119 K C 2.116 178.769 176.600 0.088 0.000 1.050 119 K CA 1.273 57.580 56.287 0.034 0.000 0.935 119 K CB -0.342 32.154 32.500 -0.007 0.000 0.715 119 K HN 0.225 nan 8.250 nan 0.000 0.439 120 G N 0.231 109.095 108.800 0.107 0.000 2.408 120 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.217 120 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.217 120 G C 1.524 176.623 174.900 0.332 0.000 1.150 120 G CA 0.705 45.922 45.100 0.194 0.000 0.776 120 G HN 0.224 nan 8.290 nan 0.000 0.542 121 R N 0.016 120.681 120.500 0.274 0.000 2.090 121 R HA 0.071 4.410 4.340 -0.002 0.000 0.228 121 R C 2.426 178.898 176.300 0.286 0.000 1.110 121 R CA 1.185 57.478 56.100 0.321 0.000 0.973 121 R CB -0.129 30.311 30.300 0.234 0.000 0.869 121 R HN 0.159 nan 8.270 nan 0.000 0.440 122 K N -0.406 120.112 120.400 0.196 0.000 2.147 122 K HA -0.132 4.186 4.320 -0.002 0.000 0.205 122 K C 1.557 178.226 176.600 0.114 0.000 1.049 122 K CA 1.229 57.597 56.287 0.136 0.000 0.936 122 K CB -0.352 32.205 32.500 0.094 0.000 0.722 122 K HN 0.123 nan 8.250 nan 0.000 0.446 123 F N -0.003 119.928 119.950 -0.032 0.000 2.095 123 F HA -0.158 4.367 4.527 -0.002 0.000 0.298 123 F C 1.542 177.186 175.800 -0.260 0.000 1.104 123 F CA 1.475 59.368 58.000 -0.177 0.000 1.232 123 F CB -0.512 38.328 39.000 -0.267 0.000 0.987 123 F HN -0.031 nan 8.300 nan 0.000 0.475 124 F N 0.217 120.012 119.950 -0.258 0.000 2.128 124 F HA -0.034 4.491 4.527 -0.002 0.000 0.295 124 F C 2.623 178.129 175.800 -0.490 0.000 1.100 124 F CA 1.233 58.962 58.000 -0.451 0.000 1.260 124 F CB -1.125 37.810 39.000 -0.108 0.000 1.009 124 F HN 0.070 nan 8.300 nan 0.000 0.476 125 A N 0.102 122.903 122.820 -0.033 0.000 1.865 125 A HA -0.235 4.083 4.320 -0.002 0.000 0.217 125 A C 1.901 179.406 177.584 -0.132 0.000 1.191 125 A CA 2.275 54.285 52.037 -0.045 0.000 0.623 125 A CB -0.916 18.179 19.000 0.159 0.000 0.826 125 A HN 0.283 nan 8.150 nan 0.000 0.444 126 D N -0.913 119.405 120.400 -0.137 0.000 2.178 126 D HA -0.131 4.507 4.640 -0.002 0.000 0.202 126 D C 1.844 177.977 176.300 -0.277 0.000 0.974 126 D CA 1.188 55.093 54.000 -0.159 0.000 0.841 126 D CB -0.342 40.394 40.800 -0.107 0.000 0.953 126 D HN 0.514 nan 8.370 nan 0.000 0.478 127 M N -0.119 119.211 119.600 -0.450 0.000 2.213 127 M HA -0.181 4.297 4.480 -0.002 0.000 0.263 127 M C 1.524 177.461 176.300 -0.605 0.000 1.062 127 M CA 1.509 56.451 55.300 -0.597 0.000 1.105 127 M CB 0.056 32.115 32.600 -0.900 0.000 1.385 127 M HN 0.084 nan 8.290 nan 0.000 0.417 128 H N -0.202 118.617 119.070 -0.419 0.000 2.388 128 H HA 0.051 4.606 4.556 -0.002 0.000 0.304 128 H C 2.004 177.197 175.328 -0.226 0.000 1.049 128 H CA 1.471 57.304 56.048 -0.357 0.000 1.371 128 H CB -0.169 29.259 29.762 -0.557 0.000 1.436 128 H HN 0.530 nan 8.280 nan 0.000 0.544 129 R N 0.847 121.297 120.500 -0.084 0.000 2.240 129 R HA 0.075 4.414 4.340 -0.002 0.000 0.203 129 R C 1.483 177.644 176.300 -0.232 0.000 1.011 129 R CA 0.681 56.723 56.100 -0.097 0.000 1.007 129 R CB 0.295 30.580 30.300 -0.026 0.000 0.911 129 R HN 0.088 nan 8.270 nan 0.000 0.468 130 K N 0.146 120.385 120.400 -0.268 0.000 2.273 130 K HA 0.072 4.391 4.320 -0.002 0.000 0.206 130 K C 0.910 177.272 176.600 -0.397 0.000 1.072 130 K CA 0.630 56.731 56.287 -0.311 0.000 0.953 130 K CB 0.332 32.723 32.500 -0.182 0.000 1.043 130 K HN 0.024 nan 8.250 nan 0.000 0.477 131 D N 1.415 121.644 120.400 -0.286 0.000 2.113 131 D HA -0.063 4.575 4.640 -0.002 0.000 0.206 131 D C 1.877 178.102 176.300 -0.125 0.000 0.979 131 D CA 1.121 55.003 54.000 -0.197 0.000 0.862 131 D CB -0.231 40.455 40.800 -0.191 0.000 1.013 131 D HN 0.036 nan 8.370 nan 0.000 0.455 132 L N -0.261 120.883 121.223 -0.133 0.000 2.478 132 L HA 0.052 4.391 4.340 -0.002 0.000 0.223 132 L C 0.142 177.080 176.870 0.114 0.000 1.140 132 L CA 0.299 55.134 54.840 -0.008 0.000 0.842 132 L CB -0.546 41.489 42.059 -0.039 0.000 0.953 132 L HN 0.257 nan 8.230 nan 0.000 0.452 133 H N 0.740 119.803 119.070 -0.012 0.000 2.776 133 H HA -0.160 4.395 4.556 -0.002 0.000 0.300 133 H C 0.135 175.483 175.328 0.034 0.000 1.161 133 H CA 0.984 57.037 56.048 0.008 0.000 1.147 133 H CB -1.243 28.520 29.762 0.001 0.000 1.366 133 H HN 0.681 nan 8.280 nan 0.000 0.397 134 D N 0.062 120.541 120.400 0.131 0.000 2.650 134 D HA -0.019 4.620 4.640 -0.002 0.000 0.265 134 D C 1.101 177.487 176.300 0.143 0.000 1.339 134 D CA 0.257 54.338 54.000 0.135 0.000 0.816 134 D CB -0.113 40.772 40.800 0.140 0.000 1.091 134 D HN 0.418 nan 8.370 nan 0.000 0.483 135 D N 1.117 121.601 120.400 0.138 0.000 2.221 135 D HA -0.206 4.432 4.640 -0.002 0.000 0.204 135 D C 1.611 178.024 176.300 0.189 0.000 0.982 135 D CA 1.091 55.211 54.000 0.199 0.000 0.857 135 D CB -0.090 40.815 40.800 0.174 0.000 0.934 135 D HN 0.256 nan 8.370 nan 0.000 0.475 136 A N 1.672 124.556 122.820 0.108 0.000 1.897 136 A HA -0.168 4.150 4.320 -0.002 0.000 0.215 136 A C 2.197 179.820 177.584 0.065 0.000 1.181 136 A CA 1.383 53.457 52.037 0.062 0.000 0.620 136 A CB -0.290 18.733 19.000 0.039 0.000 0.821 136 A HN 0.254 nan 8.150 nan 0.000 0.443 137 E N -1.109 119.140 120.200 0.082 0.000 2.152 137 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 137 E C 1.777 178.428 176.600 0.085 0.000 0.983 137 E CA 1.122 57.562 56.400 0.067 0.000 0.818 137 E CB -0.584 29.154 29.700 0.063 0.000 0.758 137 E HN 0.846 nan 8.360 nan 0.000 0.467 138 W N 2.087 123.303 121.300 -0.141 0.000 2.354 138 W HA -0.072 4.587 4.660 -0.002 0.000 0.315 138 W C 2.213 178.641 176.519 -0.150 0.000 1.206 138 W CA 1.646 58.836 57.345 -0.258 0.000 1.290 138 W CB -0.376 28.732 29.460 -0.587 0.000 1.152 138 W HN -0.082 nan 8.180 nan 0.000 0.489 139 M N 0.245 119.743 119.600 -0.169 0.000 2.229 139 M HA -0.111 4.367 4.480 -0.002 0.000 0.264 139 M C 2.266 178.496 176.300 -0.117 0.000 1.063 139 M CA 1.745 56.860 55.300 -0.307 0.000 1.114 139 M CB -0.860 31.617 32.600 -0.206 0.000 1.387 139 M HN 0.121 nan 8.290 nan 0.000 0.420 140 A N 0.726 123.537 122.820 -0.014 0.000 1.972 140 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 140 A C 2.096 179.759 177.584 0.132 0.000 1.169 140 A CA 1.608 53.699 52.037 0.089 0.000 0.635 140 A CB -0.427 18.621 19.000 0.081 0.000 0.810 140 A HN 0.419 nan 8.150 nan 0.000 0.446 141 K N -0.521 119.894 120.400 0.025 0.000 2.097 141 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 141 K C 2.183 178.833 176.600 0.083 0.000 1.050 141 K CA 1.257 57.563 56.287 0.032 0.000 0.938 141 K CB -0.089 32.404 32.500 -0.011 0.000 0.718 141 K HN 0.406 nan 8.250 nan 0.000 0.442 142 Q N 0.348 120.144 119.800 -0.006 0.000 2.170 142 Q HA -0.107 4.231 4.340 -0.002 0.000 0.203 142 Q C 2.211 178.411 176.000 0.333 0.000 0.976 142 Q CA 1.117 56.965 55.803 0.074 0.000 0.858 142 Q CB -0.376 28.277 28.738 -0.142 0.000 0.907 142 Q HN 0.166 nan 8.270 nan 0.000 0.433 143 V N -0.107 120.008 119.914 0.334 0.000 2.453 143 V HA -0.216 3.902 4.120 -0.002 0.000 0.247 143 V C 1.838 178.018 176.094 0.143 0.000 1.048 143 V CA 1.356 63.872 62.300 0.361 0.000 1.049 143 V CB -0.719 31.294 31.823 0.317 0.000 0.672 143 V HN 0.214 nan 8.190 nan 0.000 0.457 144 Y N -0.373 119.945 120.300 0.029 0.000 2.352 144 Y HA -0.109 4.440 4.550 -0.002 0.000 0.292 144 Y C 2.174 178.047 175.900 -0.045 0.000 1.136 144 Y CA 1.374 59.443 58.100 -0.052 0.000 1.227 144 Y CB -0.088 38.358 38.460 -0.025 0.000 0.991 144 Y HN 0.172 nan 8.280 nan 0.000 0.545 145 L N -0.220 121.098 121.223 0.159 0.000 2.072 145 L HA -0.211 4.127 4.340 -0.002 0.000 0.205 145 L C 2.375 179.281 176.870 0.060 0.000 1.079 145 L CA 1.406 56.313 54.840 0.112 0.000 0.752 145 L CB -0.407 41.735 42.059 0.139 0.000 0.906 145 L HN 0.179 nan 8.230 nan 0.000 0.436 146 N N -0.164 118.567 118.700 0.051 0.000 2.166 146 N HA -0.163 4.575 4.740 -0.002 0.000 0.186 146 N C 1.703 177.160 175.510 -0.089 0.000 1.019 146 N CA 1.857 54.886 53.050 -0.035 0.000 0.856 146 N CB -0.066 38.327 38.487 -0.157 0.000 0.993 146 N HN 0.271 nan 8.380 nan 0.000 0.426 147 V N 0.556 120.257 119.914 -0.355 0.000 2.358 147 V HA -0.111 4.007 4.120 -0.002 0.000 0.246 147 V C 2.550 178.530 176.094 -0.190 0.000 1.047 147 V CA 1.872 63.798 62.300 -0.623 0.000 1.035 147 V CB -1.276 29.988 31.823 -0.932 0.000 0.658 147 V HN 0.382 nan 8.190 nan 0.000 0.452 148 G N 0.149 108.883 108.800 -0.110 0.000 2.440 148 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.218 148 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.218 148 G C 1.432 176.326 174.900 -0.009 0.000 1.154 148 G CA 1.287 46.367 45.100 -0.034 0.000 0.767 148 G HN 0.592 nan 8.290 nan 0.000 0.552 149 N N -0.477 118.231 118.700 0.014 0.000 2.084 149 N HA -0.121 4.618 4.740 -0.002 0.000 0.190 149 N C 1.878 177.408 175.510 0.033 0.000 1.030 149 N CA 1.265 54.332 53.050 0.027 0.000 0.849 149 N CB -0.343 38.172 38.487 0.047 0.000 1.012 149 N HN 0.235 nan 8.380 nan 0.000 0.423 150 F N 1.035 120.932 119.950 -0.089 0.000 2.095 150 F HA -0.060 4.465 4.527 -0.002 0.000 0.298 150 F C 1.823 177.576 175.800 -0.077 0.000 1.104 150 F CA 1.330 59.285 58.000 -0.076 0.000 1.232 150 F CB -0.397 38.600 39.000 -0.005 0.000 0.987 150 F HN 0.076 nan 8.300 nan 0.000 0.475 151 L N -0.390 120.790 121.223 -0.072 0.000 2.127 151 L HA -0.249 4.089 4.340 -0.002 0.000 0.211 151 L C 2.518 179.277 176.870 -0.185 0.000 1.089 151 L CA 0.832 55.581 54.840 -0.152 0.000 0.757 151 L CB -0.682 41.339 42.059 -0.062 0.000 0.899 151 L HN 0.293 nan 8.230 nan 0.000 0.434 152 L N -0.434 120.707 121.223 -0.136 0.000 2.209 152 L HA -0.019 4.319 4.340 -0.002 0.000 0.207 152 L C 2.382 179.160 176.870 -0.153 0.000 1.094 152 L CA 1.403 56.174 54.840 -0.115 0.000 0.790 152 L CB -0.819 41.200 42.059 -0.067 0.000 0.932 152 L HN 0.274 nan 8.230 nan 0.000 0.447 153 G N 0.035 108.717 108.800 -0.197 0.000 2.433 153 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.216 153 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.216 153 G C 1.641 176.371 174.900 -0.283 0.000 1.186 153 G CA 1.406 46.377 45.100 -0.216 0.000 0.779 153 G HN 0.390 nan 8.290 nan 0.000 0.543 154 V N -0.484 119.160 119.914 -0.451 0.000 2.343 154 V HA 0.024 4.142 4.120 -0.002 0.000 0.247 154 V C 3.014 178.962 176.094 -0.243 0.000 1.051 154 V CA 1.922 63.975 62.300 -0.411 0.000 1.036 154 V CB -1.287 30.201 31.823 -0.559 0.000 0.654 154 V HN 0.415 nan 8.190 nan 0.000 0.451 155 A N 0.971 123.666 122.820 -0.208 0.000 1.908 155 A HA 0.009 4.328 4.320 -0.002 0.000 0.218 155 A C 2.440 179.961 177.584 -0.105 0.000 1.181 155 A CA 2.440 54.393 52.037 -0.140 0.000 0.627 155 A CB -1.095 17.832 19.000 -0.123 0.000 0.818 155 A HN 1.008 nan 8.150 nan 0.000 0.445 156 A N -0.898 121.856 122.820 -0.110 0.000 2.121 156 A HA 0.157 4.475 4.320 -0.002 0.000 0.218 156 A C 1.935 179.473 177.584 -0.078 0.000 1.154 156 A CA 1.079 53.067 52.037 -0.082 0.000 0.679 156 A CB -0.409 18.543 19.000 -0.080 0.000 0.795 156 A HN 0.473 nan 8.150 nan 0.000 0.458 157 L N -1.821 119.342 121.223 -0.100 0.000 2.509 157 L HA 0.184 4.523 4.340 -0.002 0.000 0.222 157 L C 1.657 178.497 176.870 -0.051 0.000 1.123 157 L CA 0.669 55.458 54.840 -0.085 0.000 0.856 157 L CB 0.029 42.016 42.059 -0.119 0.000 0.985 157 L HN 0.569 nan 8.230 nan 0.000 0.456 158 G N 0.307 109.079 108.800 -0.046 0.000 2.144 158 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 158 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 158 G C 0.020 174.933 174.900 0.022 0.000 0.988 158 G CA -0.254 44.848 45.100 0.004 0.000 0.659 158 G HN 0.187 nan 8.290 nan 0.000 0.522 159 L N 0.312 121.492 121.223 -0.072 0.000 2.358 159 L HA 0.685 5.024 4.340 -0.002 0.000 0.268 159 L C -0.234 176.570 176.870 -0.111 0.000 1.032 159 L CA -1.204 53.544 54.840 -0.152 0.000 0.805 159 L CB 0.933 42.858 42.059 -0.223 0.000 1.253 159 L HN -0.064 nan 8.230 nan 0.000 0.452 160 D N 0.727 121.079 120.400 -0.081 0.000 2.185 160 D HA 0.709 5.348 4.640 -0.002 0.000 0.247 160 D C -0.627 175.736 176.300 0.105 0.000 1.027 160 D CA -0.076 53.900 54.000 -0.041 0.000 0.861 160 D CB 2.339 43.123 40.800 -0.026 0.000 1.202 160 D HN 0.637 nan 8.370 nan 0.000 0.453 161 A N 0.875 123.728 122.820 0.055 0.000 2.602 161 A HA 0.703 5.021 4.320 -0.002 0.000 0.290 161 A C -1.635 176.041 177.584 0.153 0.000 1.114 161 A CA -0.721 51.441 52.037 0.207 0.000 0.683 161 A CB 2.089 21.140 19.000 0.084 0.000 1.281 161 A HN 0.345 nan 8.150 nan 0.000 0.416 162 V N 1.336 121.382 119.914 0.220 0.000 2.752 162 V HA 0.671 4.790 4.120 -0.002 0.000 0.302 162 V C -2.973 173.187 176.094 0.111 0.000 1.133 162 V CA -1.809 60.581 62.300 0.150 0.000 0.919 162 V CB 2.613 34.557 31.823 0.203 0.000 1.026 162 V HN 0.761 nan 8.190 nan 0.000 0.429 163 P HA 0.546 nan 4.420 nan 0.000 0.285 163 P C -1.013 176.309 177.300 0.037 0.000 1.259 163 P CA -0.082 63.026 63.100 0.014 0.000 0.794 163 P CB 0.814 32.501 31.700 -0.022 0.000 0.940 164 I N 2.346 122.926 120.570 0.016 0.000 2.468 164 I HA 0.253 4.422 4.170 -0.002 0.000 0.285 164 I C 0.960 177.158 176.117 0.134 0.000 1.039 164 I CA -0.212 61.121 61.300 0.054 0.000 1.074 164 I CB 2.302 40.309 38.000 0.013 0.000 1.228 164 I HN 0.319 nan 8.210 nan 0.000 0.436 165 E N 3.597 123.885 120.200 0.148 0.000 2.389 165 E HA 0.098 4.446 4.350 -0.002 0.000 0.199 165 E C 1.373 177.982 176.600 0.014 0.000 0.978 165 E CA -0.145 56.356 56.400 0.169 0.000 0.912 165 E CB 0.579 30.349 29.700 0.117 0.000 0.907 165 E HN 0.780 nan 8.360 nan 0.000 0.494 166 G N 2.052 110.811 108.800 -0.067 0.000 2.852 166 G HA2 0.283 4.241 3.960 -0.002 0.000 0.280 166 G HA3 0.283 4.241 3.960 -0.002 0.000 0.280 166 G C -0.527 173.855 174.900 -0.864 0.000 0.731 166 G CA 0.123 44.891 45.100 -0.553 0.000 2.037 166 G HN 0.122 nan 8.290 nan 0.000 0.560 167 F N -1.068 118.260 119.950 -1.036 0.000 2.703 167 F HA 0.437 4.962 4.527 -0.002 0.000 0.308 167 F C -1.298 174.354 175.800 -0.247 0.000 1.126 167 F CA -2.007 55.663 58.000 -0.549 0.000 0.959 167 F CB 1.227 40.086 39.000 -0.235 0.000 1.297 167 F HN 0.059 nan 8.300 nan 0.000 0.441 168 D N 2.384 122.742 120.400 -0.070 0.000 2.352 168 D HA 0.358 4.996 4.640 -0.002 0.000 0.245 168 D C 1.020 177.249 176.300 -0.119 0.000 1.224 168 D CA 0.588 54.539 54.000 -0.082 0.000 0.879 168 D CB 1.905 42.772 40.800 0.111 0.000 1.057 168 D HN 0.850 nan 8.370 nan 0.000 0.491 169 A N 3.843 126.444 122.820 -0.365 0.000 1.972 169 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 169 A C 2.110 179.718 177.584 0.040 0.000 1.169 169 A CA 1.601 53.561 52.037 -0.128 0.000 0.635 169 A CB -0.161 18.724 19.000 -0.191 0.000 0.810 169 A HN 0.639 nan 8.150 nan 0.000 0.446 170 A N 0.167 122.993 122.820 0.010 0.000 1.902 170 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 170 A C 2.095 179.722 177.584 0.071 0.000 1.181 170 A CA 1.563 53.624 52.037 0.039 0.000 0.623 170 A CB -0.548 18.466 19.000 0.024 0.000 0.818 170 A HN 0.517 nan 8.150 nan 0.000 0.443 171 I N -0.708 119.915 120.570 0.088 0.000 2.286 171 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 171 I C 2.455 178.660 176.117 0.148 0.000 1.104 171 I CA 0.608 61.969 61.300 0.102 0.000 1.397 171 I CB -0.336 37.727 38.000 0.105 0.000 1.072 171 I HN 0.275 nan 8.210 nan 0.000 0.417 172 L N 0.960 122.316 121.223 0.222 0.000 1.989 172 L HA -0.256 4.082 4.340 -0.002 0.000 0.211 172 L C 2.168 179.220 176.870 0.304 0.000 1.071 172 L CA 2.176 57.203 54.840 0.312 0.000 0.749 172 L CB -0.850 41.449 42.059 0.400 0.000 0.890 172 L HN 0.302 nan 8.230 nan 0.000 0.431 173 D N -0.167 120.363 120.400 0.217 0.000 2.149 173 D HA -0.149 4.489 4.640 -0.002 0.000 0.198 173 D C 2.134 178.523 176.300 0.148 0.000 0.990 173 D CA 1.376 55.481 54.000 0.176 0.000 0.839 173 D CB 0.094 40.966 40.800 0.119 0.000 0.948 173 D HN 0.398 nan 8.370 nan 0.000 0.460 174 A N 0.849 123.736 122.820 0.112 0.000 1.873 174 A HA -0.184 4.134 4.320 -0.002 0.000 0.215 174 A C 2.159 179.760 177.584 0.029 0.000 1.186 174 A CA 1.771 53.845 52.037 0.061 0.000 0.616 174 A CB -0.547 18.478 19.000 0.042 0.000 0.823 174 A HN 0.139 nan 8.150 nan 0.000 0.442 175 E N -0.557 119.653 120.200 0.017 0.000 2.118 175 E HA -0.158 4.190 4.350 -0.002 0.000 0.195 175 E C 1.031 177.422 176.600 -0.347 0.000 0.992 175 E CA 1.500 57.799 56.400 -0.168 0.000 0.804 175 E CB -0.400 29.170 29.700 -0.216 0.000 0.741 175 E HN 0.610 nan 8.360 nan 0.000 0.458 176 F N -0.991 118.968 119.950 0.015 0.000 2.693 176 F HA 0.337 4.862 4.527 -0.002 0.000 0.303 176 F C 1.618 177.420 175.800 0.004 0.000 1.097 176 F CA 0.338 58.341 58.000 0.006 0.000 1.330 176 F CB 0.638 39.640 39.000 0.003 0.000 1.067 176 F HN 0.176 nan 8.300 nan 0.000 0.565 177 G N 1.224 110.090 108.800 0.110 0.000 2.187 177 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.261 177 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.261 177 G C 0.574 175.526 174.900 0.087 0.000 1.000 177 G CA 0.236 45.380 45.100 0.073 0.000 0.718 177 G HN 0.317 nan 8.290 nan 0.000 0.519 178 L N -1.038 120.261 121.223 0.127 0.000 2.435 178 L HA 0.144 4.483 4.340 -0.002 0.000 0.258 178 L C 2.139 179.060 176.870 0.085 0.000 1.257 178 L CA 0.997 55.907 54.840 0.118 0.000 0.823 178 L CB 0.141 42.280 42.059 0.134 0.000 1.111 178 L HN 0.623 nan 8.230 nan 0.000 0.543 179 K N -1.388 119.056 120.400 0.072 0.000 3.186 179 K HA -0.345 3.974 4.320 -0.002 0.000 0.302 179 K C 0.939 177.520 176.600 -0.031 0.000 1.160 179 K CA 2.253 58.533 56.287 -0.011 0.000 0.911 179 K CB -1.081 31.425 32.500 0.010 0.000 1.228 179 K HN 0.672 nan 8.250 nan 0.000 0.430 180 E N 0.831 121.027 120.200 -0.006 0.000 2.208 180 E HA 0.013 4.362 4.350 -0.002 0.000 0.193 180 E C 1.214 177.795 176.600 -0.031 0.000 0.988 180 E CA 1.211 57.602 56.400 -0.014 0.000 0.828 180 E CB 0.117 29.820 29.700 0.003 0.000 0.763 180 E HN 0.446 nan 8.360 nan 0.000 0.478 181 K N -0.764 119.625 120.400 -0.019 0.000 2.404 181 K HA 0.139 4.457 4.320 -0.002 0.000 0.194 181 K C 0.368 176.830 176.600 -0.230 0.000 1.023 181 K CA 0.467 56.740 56.287 -0.024 0.000 1.094 181 K CB 0.922 33.471 32.500 0.082 0.000 0.841 181 K HN 0.204 nan 8.250 nan 0.000 0.523 182 G N 1.176 109.799 108.800 -0.295 0.000 2.165 182 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.226 182 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.226 182 G C -0.656 173.732 174.900 -0.853 0.000 1.035 182 G CA -0.221 44.551 45.100 -0.546 0.000 0.744 182 G HN 0.253 nan 8.290 nan 0.000 0.501 183 Y N -0.918 119.314 120.300 -0.113 0.000 2.615 183 Y HA 0.735 5.284 4.550 -0.002 0.000 0.341 183 Y C 0.443 176.317 175.900 -0.044 0.000 1.089 183 Y CA -0.401 57.637 58.100 -0.103 0.000 1.049 183 Y CB 2.264 40.645 38.460 -0.133 0.000 1.296 183 Y HN 0.325 nan 8.280 nan 0.000 0.470 184 T N -1.073 113.573 114.554 0.154 0.000 2.952 184 T HA 0.443 4.791 4.350 -0.002 0.000 0.305 184 T C -0.754 174.030 174.700 0.140 0.000 1.064 184 T CA -1.129 61.041 62.100 0.116 0.000 1.008 184 T CB 1.467 70.380 68.868 0.077 0.000 1.078 184 T HN 0.473 nan 8.240 nan 0.000 0.459 185 S N 1.898 117.696 115.700 0.163 0.000 2.572 185 S HA 0.392 4.861 4.470 -0.002 0.000 0.279 185 S C 0.756 175.524 174.600 0.281 0.000 1.341 185 S CA -0.653 57.685 58.200 0.230 0.000 1.043 185 S CB 0.388 63.809 63.200 0.369 0.000 0.887 185 S HN 0.636 nan 8.310 nan 0.000 0.516 186 L N 1.286 122.697 121.223 0.313 0.000 2.769 186 L HA 0.336 4.675 4.340 -0.002 0.000 0.175 186 L C -0.650 176.421 176.870 0.336 0.000 1.099 186 L CA 0.109 55.122 54.840 0.288 0.000 0.876 186 L CB 0.107 42.300 42.059 0.222 0.000 1.498 186 L HN 0.370 nan 8.230 nan 0.000 0.499 187 V N 0.726 120.732 119.914 0.153 0.000 2.735 187 V HA 0.453 4.571 4.120 -0.002 0.000 0.310 187 V C -0.553 175.507 176.094 -0.056 0.000 1.061 187 V CA -0.691 61.622 62.300 0.021 0.000 0.913 187 V CB 2.653 34.290 31.823 -0.309 0.000 1.005 187 V HN -0.128 nan 8.190 nan 0.000 0.428 188 V N 4.505 124.284 119.914 -0.225 0.000 2.384 188 V HA 0.462 4.580 4.120 -0.002 0.000 0.287 188 V C -0.375 175.649 176.094 -0.117 0.000 1.020 188 V CA -0.439 61.678 62.300 -0.305 0.000 0.850 188 V CB 1.899 33.342 31.823 -0.633 0.000 0.987 188 V HN 0.635 nan 8.190 nan 0.000 0.436 189 V N 8.333 128.236 119.914 -0.018 0.000 2.325 189 V HA 0.359 4.477 4.120 -0.002 0.000 0.280 189 V C -2.465 173.649 176.094 0.033 0.000 1.016 189 V CA -1.854 60.482 62.300 0.061 0.000 0.818 189 V CB 1.824 33.777 31.823 0.218 0.000 1.019 189 V HN 0.713 nan 8.190 nan 0.000 0.434 190 P HA 0.303 nan 4.420 nan 0.000 0.281 190 P C -0.724 176.497 177.300 -0.131 0.000 1.252 190 P CA -0.001 62.989 63.100 -0.183 0.000 0.778 190 P CB 1.211 32.708 31.700 -0.338 0.000 0.895 191 V N 3.324 123.148 119.914 -0.149 0.000 2.540 191 V HA 0.892 5.010 4.120 -0.002 0.000 0.302 191 V C 0.666 176.715 176.094 -0.075 0.000 1.035 191 V CA 0.120 62.408 62.300 -0.020 0.000 0.873 191 V CB 1.461 33.312 31.823 0.047 0.000 0.992 191 V HN 0.896 nan 8.190 nan 0.000 0.428 192 G N 3.212 112.070 108.800 0.097 0.000 2.485 192 G HA2 0.317 4.276 3.960 -0.002 0.000 0.182 192 G HA3 0.317 4.276 3.960 -0.002 0.000 0.182 192 G C -1.521 173.368 174.900 -0.019 0.000 1.172 192 G CA -0.543 44.588 45.100 0.053 0.000 0.996 192 G HN 0.561 nan 8.290 nan 0.000 0.496 193 H N 0.863 120.132 119.070 0.330 0.000 2.538 193 H HA 0.410 4.965 4.556 -0.002 0.000 0.353 193 H C -0.271 175.109 175.328 0.086 0.000 1.109 193 H CA -0.350 55.778 56.048 0.134 0.000 1.192 193 H CB 1.512 31.288 29.762 0.022 0.000 1.555 193 H HN 0.776 nan 8.280 nan 0.000 0.518 194 H N 0.649 119.741 119.070 0.036 0.000 2.607 194 H HA 0.283 4.838 4.556 -0.003 0.000 0.367 194 H C -0.159 175.178 175.328 0.015 0.000 1.181 194 H CA -0.287 55.691 56.048 -0.117 0.000 1.402 194 H CB 1.023 30.711 29.762 -0.123 0.000 1.474 194 H HN 0.578 nan 8.280 nan 0.000 0.596 195 S N 0.859 116.610 115.700 0.086 0.000 2.623 195 S HA 0.250 4.719 4.470 -0.002 0.000 0.287 195 S C 1.418 176.101 174.600 0.138 0.000 1.123 195 S CA -0.148 58.087 58.200 0.058 0.000 1.016 195 S CB 0.544 63.799 63.200 0.091 0.000 1.233 195 S HN 0.634 nan 8.310 nan 0.000 0.512 196 V N -1.806 118.165 119.914 0.094 0.000 3.052 196 V HA 0.225 4.344 4.120 -0.002 0.000 0.254 196 V C 1.710 177.875 176.094 0.118 0.000 1.100 196 V CA 1.016 63.367 62.300 0.085 0.000 1.112 196 V CB -1.428 30.422 31.823 0.044 0.000 0.738 196 V HN 0.681 nan 8.190 nan 0.000 0.469 197 E N 1.168 121.461 120.200 0.157 0.000 2.516 197 E HA -0.027 4.321 4.350 -0.002 0.000 0.199 197 E C 0.602 177.364 176.600 0.271 0.000 1.069 197 E CA 0.612 57.147 56.400 0.225 0.000 0.876 197 E CB -0.435 29.361 29.700 0.159 0.000 0.843 197 E HN 0.758 nan 8.360 nan 0.000 0.530 198 D N -0.731 119.784 120.400 0.192 0.000 2.453 198 D HA 0.024 4.663 4.640 -0.002 0.000 0.223 198 D C 0.039 176.398 176.300 0.099 0.000 1.183 198 D CA -0.132 53.948 54.000 0.134 0.000 0.933 198 D CB -0.095 40.741 40.800 0.060 0.000 1.038 198 D HN -0.107 nan 8.370 nan 0.000 0.513 199 F N 2.236 122.152 119.950 -0.056 0.000 2.325 199 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 199 F C 2.204 177.921 175.800 -0.139 0.000 1.090 199 F CA 0.481 58.435 58.000 -0.077 0.000 1.392 199 F CB -0.389 38.584 39.000 -0.045 0.000 1.053 199 F HN 0.391 nan 8.300 nan 0.000 0.521 200 N N 0.716 119.418 118.700 0.004 0.000 2.272 200 N HA -0.152 4.586 4.740 -0.002 0.000 0.185 200 N C 1.812 177.043 175.510 -0.465 0.000 1.014 200 N CA 1.135 54.105 53.050 -0.134 0.000 0.870 200 N CB -0.238 38.221 38.487 -0.047 0.000 0.975 200 N HN 0.223 nan 8.380 nan 0.000 0.433 201 A N -0.895 121.532 122.820 -0.655 0.000 2.067 201 A HA -0.056 4.262 4.320 -0.002 0.000 0.219 201 A C 1.846 179.125 177.584 -0.509 0.000 1.158 201 A CA 1.840 53.277 52.037 -1.000 0.000 0.661 201 A CB -0.578 17.942 19.000 -0.801 0.000 0.801 201 A HN 0.489 nan 8.150 nan 0.000 0.452 202 T N -3.034 111.314 114.554 -0.342 0.000 3.054 202 T HA 0.450 4.798 4.350 -0.002 0.000 0.255 202 T C 0.156 174.756 174.700 -0.167 0.000 1.035 202 T CA -0.379 61.581 62.100 -0.234 0.000 0.941 202 T CB 0.001 68.719 68.868 -0.250 0.000 1.026 202 T HN 0.014 nan 8.240 nan 0.000 0.533 203 L N 2.858 123.985 121.223 -0.161 0.000 2.379 203 L HA 0.603 4.941 4.340 -0.002 0.000 0.269 203 L C -2.164 174.657 176.870 -0.082 0.000 1.084 203 L CA -2.610 52.177 54.840 -0.089 0.000 0.802 203 L CB 0.511 42.537 42.059 -0.055 0.000 1.175 203 L HN 0.024 nan 8.230 nan 0.000 0.448 204 P HA 0.233 nan 4.420 nan 0.000 0.275 204 P C -0.845 176.440 177.300 -0.023 0.000 1.228 204 P CA -0.596 62.483 63.100 -0.034 0.000 0.786 204 P CB 0.592 32.279 31.700 -0.022 0.000 0.927 205 K N 0.980 121.372 120.400 -0.015 0.000 2.237 205 K HA 0.396 4.715 4.320 -0.002 0.000 0.270 205 K C -0.251 176.350 176.600 0.002 0.000 1.015 205 K CA -0.169 56.117 56.287 -0.001 0.000 0.949 205 K CB 0.282 32.786 32.500 0.006 0.000 0.976 205 K HN 0.397 nan 8.250 nan 0.000 0.472 206 S N 3.115 118.820 115.700 0.007 0.000 2.557 206 S HA 0.579 5.048 4.470 -0.002 0.000 0.291 206 S C -1.470 173.137 174.600 0.011 0.000 1.116 206 S CA -0.916 57.288 58.200 0.008 0.000 0.992 206 S CB 0.697 63.901 63.200 0.007 0.000 1.028 206 S HN 0.559 nan 8.310 nan 0.000 0.484 207 R N 2.767 123.272 120.500 0.010 0.000 2.707 207 R HA 0.451 4.789 4.340 -0.002 0.000 0.272 207 R C -1.047 175.259 176.300 0.010 0.000 1.011 207 R CA -0.772 55.335 56.100 0.011 0.000 0.893 207 R CB 0.899 31.205 30.300 0.011 0.000 1.233 207 R HN 0.669 nan 8.270 nan 0.000 0.464 208 L N 2.573 123.803 121.223 0.011 0.000 2.467 208 L HA 0.264 4.603 4.340 -0.002 0.000 0.270 208 L C -1.566 175.309 176.870 0.009 0.000 1.205 208 L CA -1.481 53.365 54.840 0.010 0.000 0.828 208 L CB -0.084 41.981 42.059 0.011 0.000 1.101 208 L HN 0.243 nan 8.230 nan 0.000 0.479 209 P HA 0.054 nan 4.420 nan 0.000 0.269 209 P C -0.051 177.254 177.300 0.008 0.000 1.209 209 P CA -0.268 62.836 63.100 0.007 0.000 0.776 209 P CB 0.525 32.229 31.700 0.006 0.000 0.876 210 Q N 1.478 121.283 119.800 0.008 0.000 2.297 210 Q HA -0.215 4.124 4.340 -0.002 0.000 0.208 210 Q C 1.299 177.305 176.000 0.009 0.000 0.981 210 Q CA 1.735 57.543 55.803 0.009 0.000 0.876 210 Q CB -0.447 28.296 28.738 0.008 0.000 0.921 210 Q HN 0.617 nan 8.270 nan 0.000 0.446 211 N N -0.652 118.053 118.700 0.008 0.000 2.550 211 N HA -0.082 4.656 4.740 -0.002 0.000 0.186 211 N C 1.218 176.733 175.510 0.008 0.000 1.110 211 N CA 0.690 53.745 53.050 0.008 0.000 0.912 211 N CB 0.121 38.612 38.487 0.007 0.000 0.968 211 N HN 0.166 nan 8.380 nan 0.000 0.448 212 I N 0.009 120.584 120.570 0.009 0.000 2.947 212 I HA -0.035 4.134 4.170 -0.002 0.000 0.263 212 I C 1.790 177.914 176.117 0.011 0.000 1.130 212 I CA 1.330 62.636 61.300 0.009 0.000 1.448 212 I CB -0.791 37.215 38.000 0.009 0.000 1.222 212 I HN 0.415 nan 8.210 nan 0.000 0.453 213 T N -1.273 113.288 114.554 0.011 0.000 3.107 213 T HA 0.231 4.580 4.350 -0.002 0.000 0.249 213 T C 0.382 175.090 174.700 0.013 0.000 1.096 213 T CA 0.081 62.188 62.100 0.013 0.000 1.012 213 T CB -0.098 68.778 68.868 0.013 0.000 0.977 213 T HN 0.006 nan 8.240 nan 0.000 0.527 214 L N 1.471 122.702 121.223 0.012 0.000 2.362 214 L HA 0.597 4.935 4.340 -0.002 0.000 0.275 214 L C -0.977 175.901 176.870 0.012 0.000 0.998 214 L CA -0.284 54.564 54.840 0.013 0.000 0.820 214 L CB 2.409 44.475 42.059 0.012 0.000 1.270 214 L HN 0.025 nan 8.230 nan 0.000 0.415 215 T N 3.084 117.646 114.554 0.014 0.000 2.809 215 T HA 0.418 4.766 4.350 -0.002 0.000 0.284 215 T C -0.809 173.899 174.700 0.014 0.000 0.992 215 T CA -0.566 61.542 62.100 0.013 0.000 0.957 215 T CB 1.230 70.106 68.868 0.014 0.000 0.942 215 T HN 0.472 nan 8.240 nan 0.000 0.439 216 E N 1.965 122.173 120.200 0.012 0.000 2.179 216 E HA 0.679 5.027 4.350 -0.002 0.000 0.275 216 E C -0.322 176.285 176.600 0.012 0.000 0.945 216 E CA -0.822 55.586 56.400 0.012 0.000 0.792 216 E CB 1.772 31.479 29.700 0.011 0.000 1.125 216 E HN 0.491 nan 8.360 nan 0.000 0.397 217 V N 0.000 119.922 119.914 0.013 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.831 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556