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 2iek_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSKRDAILKA AVEVFGKKGY DRATTDEIAE KAGVAKGLIF HYFKNKEELY DATA SEQUENCE YQAYXSVTEK LQKEFENFLX KNRNRDIFDF XERWIEKKLE YSASHPEEAD DATA SEQUENCE FLITLVSVDE GLRKRILLDL EKSQRVFFDF VREKLKDLDL AEDVTEEIAL DATA SEQUENCE KFLXWFFSGF EEVYLRTYQG KPELLKRDXN TLVEEVKVXL RILKKGXTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.858 176.870 -0.021 0.000 1.165 2 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 2 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 3 S N 0.458 116.139 115.700 -0.033 0.000 2.589 3 S HA 0.239 4.727 4.470 0.031 0.000 0.265 3 S C 0.802 175.361 174.600 -0.068 0.000 1.342 3 S CA -0.555 57.616 58.200 -0.048 0.000 1.005 3 S CB 1.209 64.367 63.200 -0.070 0.000 0.909 3 S HN 0.590 nan 8.310 nan 0.000 0.555 4 K N 1.276 121.629 120.400 -0.078 0.000 2.097 4 K HA -0.070 4.269 4.320 0.031 0.000 0.206 4 K C 2.198 178.677 176.600 -0.201 0.000 1.049 4 K CA 1.434 57.681 56.287 -0.066 0.000 0.933 4 K CB -0.677 31.880 32.500 0.094 0.000 0.717 4 K HN 0.763 nan 8.250 nan 0.000 0.442 5 R N 0.997 121.227 120.500 -0.448 0.000 2.081 5 R HA -0.136 4.222 4.340 0.031 0.000 0.235 5 R C 1.417 177.668 176.300 -0.082 0.000 1.131 5 R CA 1.768 57.627 56.100 -0.402 0.000 0.960 5 R CB -0.019 29.989 30.300 -0.487 0.000 0.856 5 R HN 0.085 nan 8.270 nan 0.000 0.436 6 D N 0.010 120.360 120.400 -0.084 0.000 2.144 6 D HA -0.085 4.574 4.640 0.031 0.000 0.200 6 D C 1.686 177.967 176.300 -0.032 0.000 0.978 6 D CA 1.376 55.353 54.000 -0.039 0.000 0.833 6 D CB -0.218 40.557 40.800 -0.041 0.000 0.961 6 D HN 0.361 nan 8.370 nan 0.000 0.470 7 A N 0.653 123.454 122.820 -0.031 0.000 1.902 7 A HA -0.151 4.188 4.320 0.031 0.000 0.217 7 A C 2.346 179.916 177.584 -0.024 0.000 1.181 7 A CA 0.966 52.988 52.037 -0.024 0.000 0.623 7 A CB -0.729 18.264 19.000 -0.012 0.000 0.818 7 A HN 0.200 nan 8.150 nan 0.000 0.443 8 I N -0.370 120.203 120.570 0.005 0.000 2.179 8 I HA -0.273 3.915 4.170 0.031 0.000 0.242 8 I C 2.410 178.487 176.117 -0.066 0.000 1.088 8 I CA 1.205 62.510 61.300 0.008 0.000 1.357 8 I CB -0.361 37.727 38.000 0.146 0.000 1.051 8 I HN 0.290 nan 8.210 nan 0.000 0.409 9 L N 0.483 121.679 121.223 -0.045 0.000 2.046 9 L HA -0.244 4.115 4.340 0.031 0.000 0.208 9 L C 2.659 179.436 176.870 -0.154 0.000 1.077 9 L CA 1.448 56.222 54.840 -0.110 0.000 0.747 9 L CB -0.606 41.426 42.059 -0.044 0.000 0.896 9 L HN 0.238 nan 8.230 nan 0.000 0.432 10 K N 0.369 120.702 120.400 -0.112 0.000 2.032 10 K HA -0.224 4.114 4.320 0.031 0.000 0.209 10 K C 2.119 178.639 176.600 -0.133 0.000 1.048 10 K CA 1.593 57.809 56.287 -0.118 0.000 0.927 10 K CB -0.114 32.341 32.500 -0.075 0.000 0.712 10 K HN 0.282 nan 8.250 nan 0.000 0.441 11 A N 0.843 123.594 122.820 -0.116 0.000 1.930 11 A HA -0.062 4.276 4.320 0.031 0.000 0.217 11 A C 2.276 179.755 177.584 -0.176 0.000 1.175 11 A CA 1.721 53.685 52.037 -0.122 0.000 0.627 11 A CB -0.660 18.279 19.000 -0.101 0.000 0.815 11 A HN 0.493 nan 8.150 nan 0.000 0.443 12 A N -0.393 122.304 122.820 -0.205 0.000 1.877 12 A HA -0.037 4.301 4.320 0.031 0.000 0.216 12 A C 2.207 179.678 177.584 -0.190 0.000 1.186 12 A CA 1.811 53.702 52.037 -0.243 0.000 0.620 12 A CB -1.056 17.862 19.000 -0.138 0.000 0.822 12 A HN 0.406 nan 8.150 nan 0.000 0.443 13 V N 0.299 119.991 119.914 -0.370 0.000 2.324 13 V HA -0.327 3.811 4.120 0.031 0.000 0.250 13 V C 2.435 178.435 176.094 -0.157 0.000 1.060 13 V CA 2.511 64.435 62.300 -0.627 0.000 1.042 13 V CB -0.935 30.520 31.823 -0.614 0.000 0.650 13 V HN 0.680 nan 8.190 nan 0.000 0.450 14 E N -0.309 119.826 120.200 -0.109 0.000 2.047 14 E HA -0.147 4.221 4.350 0.031 0.000 0.191 14 E C 2.224 178.826 176.600 0.002 0.000 0.987 14 E CA 1.454 57.835 56.400 -0.031 0.000 0.799 14 E CB -0.241 29.426 29.700 -0.055 0.000 0.752 14 E HN 0.469 nan 8.360 nan 0.000 0.449 15 V N 0.787 120.657 119.914 -0.074 0.000 2.307 15 V HA -0.215 3.924 4.120 0.031 0.000 0.245 15 V C 2.012 178.107 176.094 0.000 0.000 1.045 15 V CA 1.644 63.879 62.300 -0.108 0.000 1.024 15 V CB -0.630 31.034 31.823 -0.265 0.000 0.651 15 V HN 0.216 nan 8.190 nan 0.000 0.449 16 F N 1.336 121.399 119.950 0.188 0.000 2.161 16 F HA -0.123 4.423 4.527 0.031 0.000 0.300 16 F C 2.470 178.478 175.800 0.348 0.000 1.089 16 F CA 1.279 59.493 58.000 0.357 0.000 1.282 16 F CB -0.816 38.598 39.000 0.690 0.000 1.010 16 F HN 0.260 nan 8.300 nan 0.000 0.485 17 G N -0.644 108.462 108.800 0.510 0.000 2.418 17 G HA2 -0.248 3.730 3.960 0.031 0.000 0.217 17 G HA3 -0.248 3.730 3.960 0.031 0.000 0.217 17 G C 1.726 176.754 174.900 0.213 0.000 1.158 17 G CA 0.978 46.289 45.100 0.351 0.000 0.771 17 G HN 0.210 nan 8.290 nan 0.000 0.545 18 K N -0.358 120.138 120.400 0.159 0.000 2.284 18 K HA 0.194 4.532 4.320 0.031 0.000 0.198 18 K C 2.272 178.929 176.600 0.094 0.000 1.048 18 K CA 0.683 57.029 56.287 0.099 0.000 0.987 18 K CB -0.015 32.519 32.500 0.057 0.000 0.800 18 K HN 0.227 nan 8.250 nan 0.000 0.486 19 K N -1.315 119.156 120.400 0.118 0.000 2.399 19 K HA 0.281 4.619 4.320 0.031 0.000 0.196 19 K C 0.895 177.578 176.600 0.139 0.000 1.103 19 K CA 0.760 57.105 56.287 0.096 0.000 0.986 19 K CB 1.085 33.617 32.500 0.055 0.000 0.952 19 K HN 0.415 nan 8.250 nan 0.000 0.541 20 G N 1.162 110.097 108.800 0.224 0.000 2.746 20 G HA2 -0.332 3.646 3.960 0.031 0.000 0.685 20 G HA3 -0.332 3.646 3.960 0.031 0.000 0.685 20 G C 0.164 175.276 174.900 0.354 0.000 1.350 20 G CA -0.021 45.234 45.100 0.259 0.000 0.837 20 G HN 0.117 nan 8.290 nan 0.000 0.564 21 Y N 0.558 120.965 120.300 0.179 0.000 2.114 21 Y HA -0.075 4.494 4.550 0.031 0.000 0.284 21 Y C 2.593 178.582 175.900 0.148 0.000 1.143 21 Y CA 2.897 61.067 58.100 0.116 0.000 1.135 21 Y CB -0.366 37.939 38.460 -0.258 0.000 0.980 21 Y HN 0.767 nan 8.280 nan 0.000 0.499 22 D N -0.582 119.830 120.400 0.019 0.000 2.097 22 D HA -0.166 4.493 4.640 0.031 0.000 0.195 22 D C 1.967 178.226 176.300 -0.068 0.000 0.989 22 D CA 1.623 55.586 54.000 -0.062 0.000 0.827 22 D CB -0.082 40.743 40.800 0.042 0.000 0.966 22 D HN 0.318 nan 8.370 nan 0.000 0.456 23 R N -0.051 120.448 120.500 -0.000 0.000 2.276 23 R HA 0.306 4.665 4.340 0.031 0.000 0.196 23 R C 0.572 176.867 176.300 -0.009 0.000 0.961 23 R CA 0.264 56.365 56.100 0.002 0.000 1.024 23 R CB 0.155 30.469 30.300 0.023 0.000 0.940 23 R HN 0.081 nan 8.270 nan 0.000 0.480 24 A N 1.886 124.709 122.820 0.005 0.000 2.462 24 A HA 0.215 4.553 4.320 0.031 0.000 0.243 24 A C 0.477 178.002 177.584 -0.098 0.000 1.076 24 A CA 0.052 52.053 52.037 -0.060 0.000 0.773 24 A CB 0.301 19.251 19.000 -0.083 0.000 1.010 24 A HN 0.265 nan 8.150 nan 0.000 0.493 25 T N -1.363 113.118 114.554 -0.121 0.000 2.908 25 T HA 0.513 4.881 4.350 0.031 0.000 0.290 25 T C 1.097 175.727 174.700 -0.118 0.000 1.034 25 T CA 0.087 62.139 62.100 -0.081 0.000 1.010 25 T CB 1.203 70.051 68.868 -0.034 0.000 1.068 25 T HN 0.939 nan 8.240 nan 0.000 0.481 26 T N -0.845 113.668 114.554 -0.068 0.000 2.821 26 T HA -0.124 4.244 4.350 0.031 0.000 0.267 26 T C 1.295 175.955 174.700 -0.067 0.000 1.046 26 T CA 1.324 63.360 62.100 -0.106 0.000 1.139 26 T CB -0.690 68.097 68.868 -0.134 0.000 0.871 26 T HN 0.703 nan 8.240 nan 0.000 0.454 27 D N 1.717 122.113 120.400 -0.007 0.000 2.116 27 D HA -0.162 4.496 4.640 0.031 0.000 0.193 27 D C 2.137 178.420 176.300 -0.030 0.000 0.998 27 D CA 1.586 55.589 54.000 0.005 0.000 0.836 27 D CB -0.174 40.641 40.800 0.025 0.000 0.951 27 D HN 0.606 nan 8.370 nan 0.000 0.449 28 E N 0.380 120.546 120.200 -0.056 0.000 2.077 28 E HA -0.126 4.242 4.350 0.031 0.000 0.193 28 E C 2.424 178.965 176.600 -0.099 0.000 0.989 28 E CA 0.482 56.837 56.400 -0.074 0.000 0.800 28 E CB -0.005 29.640 29.700 -0.092 0.000 0.746 28 E HN 0.322 nan 8.360 nan 0.000 0.452 29 I N 0.884 121.368 120.570 -0.144 0.000 2.226 29 I HA -0.263 3.926 4.170 0.031 0.000 0.245 29 I C 2.532 178.593 176.117 -0.093 0.000 1.100 29 I CA 0.874 62.077 61.300 -0.162 0.000 1.374 29 I CB -0.335 37.520 38.000 -0.242 0.000 1.057 29 I HN 0.094 nan 8.210 nan 0.000 0.413 30 A N 0.727 123.509 122.820 -0.063 0.000 1.877 30 A HA -0.241 4.098 4.320 0.031 0.000 0.216 30 A C 2.203 179.778 177.584 -0.015 0.000 1.186 30 A CA 1.835 53.861 52.037 -0.020 0.000 0.620 30 A CB -0.664 18.338 19.000 0.005 0.000 0.822 30 A HN 0.421 nan 8.150 nan 0.000 0.443 31 E N -0.598 119.590 120.200 -0.020 0.000 2.070 31 E HA -0.265 4.103 4.350 0.031 0.000 0.197 31 E C 2.115 178.700 176.600 -0.025 0.000 1.004 31 E CA 1.712 58.102 56.400 -0.018 0.000 0.805 31 E CB -0.136 29.553 29.700 -0.019 0.000 0.744 31 E HN 0.527 nan 8.360 nan 0.000 0.451 32 K N 0.759 121.134 120.400 -0.041 0.000 2.063 32 K HA -0.122 4.216 4.320 0.031 0.000 0.208 32 K C 1.738 178.316 176.600 -0.038 0.000 1.048 32 K CA 1.489 57.749 56.287 -0.046 0.000 0.928 32 K CB -0.215 32.244 32.500 -0.068 0.000 0.713 32 K HN 0.129 nan 8.250 nan 0.000 0.442 33 A N -0.641 122.158 122.820 -0.035 0.000 2.169 33 A HA 0.247 4.585 4.320 0.031 0.000 0.212 33 A C 1.256 178.837 177.584 -0.005 0.000 1.153 33 A CA 0.762 52.786 52.037 -0.021 0.000 0.756 33 A CB -0.544 18.448 19.000 -0.014 0.000 0.813 33 A HN 0.522 nan 8.150 nan 0.000 0.471 34 G N -0.712 108.085 108.800 -0.003 0.000 2.256 34 G HA2 -0.020 3.958 3.960 0.031 0.000 0.272 34 G HA3 -0.020 3.958 3.960 0.031 0.000 0.272 34 G C 0.104 175.014 174.900 0.017 0.000 1.076 34 G CA 0.578 45.680 45.100 0.004 0.000 0.882 34 G HN 1.767 nan 8.290 nan 0.000 0.497 35 V N -3.512 116.417 119.914 0.025 0.000 3.001 35 V HA 0.980 5.119 4.120 0.031 0.000 0.314 35 V C 0.670 176.789 176.094 0.042 0.000 1.099 35 V CA -0.793 61.533 62.300 0.043 0.000 0.989 35 V CB 1.565 33.432 31.823 0.074 0.000 1.040 35 V HN 1.853 nan 8.190 nan 0.000 0.434 36 A N 1.748 124.594 122.820 0.045 0.000 2.483 36 A HA 0.380 4.719 4.320 0.031 0.000 0.238 36 A C 1.377 179.001 177.584 0.067 0.000 1.070 36 A CA 0.367 52.431 52.037 0.045 0.000 0.770 36 A CB 0.257 19.279 19.000 0.037 0.000 1.008 36 A HN 1.046 nan 8.150 nan 0.000 0.497 37 K N 2.106 122.551 120.400 0.075 0.000 2.103 37 K HA -0.121 4.218 4.320 0.031 0.000 0.207 37 K C 2.255 178.965 176.600 0.184 0.000 1.048 37 K CA 1.688 58.041 56.287 0.109 0.000 0.930 37 K CB -0.904 31.664 32.500 0.114 0.000 0.716 37 K HN 0.999 nan 8.250 nan 0.000 0.444 38 G N 0.369 109.274 108.800 0.175 0.000 2.470 38 G HA2 -0.187 3.792 3.960 0.031 0.000 0.220 38 G HA3 -0.187 3.792 3.960 0.031 0.000 0.220 38 G C 1.358 176.386 174.900 0.213 0.000 1.121 38 G CA 0.484 45.723 45.100 0.231 0.000 0.766 38 G HN 0.357 nan 8.290 nan 0.000 0.553 39 L N 0.192 121.495 121.223 0.132 0.000 2.141 39 L HA 0.022 4.380 4.340 0.031 0.000 0.209 39 L C 2.750 179.729 176.870 0.182 0.000 1.094 39 L CA 0.736 55.642 54.840 0.111 0.000 0.763 39 L CB -0.184 41.952 42.059 0.128 0.000 0.908 39 L HN 0.260 nan 8.230 nan 0.000 0.437 40 I N -0.875 119.773 120.570 0.131 0.000 2.286 40 I HA -0.345 3.843 4.170 0.031 0.000 0.248 40 I C 2.078 178.219 176.117 0.040 0.000 1.115 40 I CA 1.577 62.920 61.300 0.071 0.000 1.392 40 I CB -0.333 37.548 38.000 -0.198 0.000 1.065 40 I HN 0.159 nan 8.210 nan 0.000 0.418 41 F N -0.655 119.412 119.950 0.196 0.000 2.558 41 F HA -0.124 4.422 4.527 0.032 0.000 0.298 41 F C 2.512 178.357 175.800 0.075 0.000 1.119 41 F CA 0.819 58.908 58.000 0.147 0.000 1.451 41 F CB -0.616 38.445 39.000 0.102 0.000 1.091 41 F HN 0.175 nan 8.300 nan 0.000 0.563 42 H N -0.847 118.240 119.070 0.028 0.000 2.357 42 H HA -0.162 4.413 4.556 0.031 0.000 0.301 42 H C 1.617 176.741 175.328 -0.340 0.000 1.082 42 H CA 2.050 57.960 56.048 -0.230 0.000 1.342 42 H CB -0.166 29.309 29.762 -0.480 0.000 1.389 42 H HN 0.320 nan 8.280 nan 0.000 0.511 43 Y N -1.284 118.986 120.300 -0.050 0.000 2.476 43 Y HA 0.094 4.663 4.550 0.032 0.000 0.283 43 Y C 0.119 175.604 175.900 -0.691 0.000 1.109 43 Y CA -0.151 57.693 58.100 -0.426 0.000 1.246 43 Y CB 0.539 38.679 38.460 -0.533 0.000 1.068 43 Y HN -0.040 nan 8.280 nan 0.000 0.552 44 F N -0.449 119.601 119.950 0.168 0.000 2.556 44 F HA 0.335 4.877 4.527 0.026 0.000 0.314 44 F C 0.919 176.803 175.800 0.140 0.000 1.106 44 F CA -1.465 56.615 58.000 0.134 0.000 0.911 44 F CB 1.702 40.766 39.000 0.107 0.000 1.190 44 F HN -0.397 nan 8.300 nan 0.000 0.448 45 K N 1.366 121.950 120.400 0.307 0.000 2.057 45 K HA -0.151 4.187 4.320 0.031 0.000 0.207 45 K C -0.098 176.721 176.600 0.366 0.000 1.049 45 K CA 1.822 58.271 56.287 0.271 0.000 0.931 45 K CB 0.050 32.667 32.500 0.196 0.000 0.714 45 K HN 0.894 nan 8.250 nan 0.000 0.440 46 N N -2.459 116.440 118.700 0.333 0.000 3.179 46 N HA -0.013 4.745 4.740 0.031 0.000 0.250 46 N C -0.336 175.320 175.510 0.244 0.000 1.507 46 N CA -0.827 52.422 53.050 0.333 0.000 0.883 46 N CB 0.664 39.322 38.487 0.284 0.000 1.435 46 N HN -0.190 nan 8.380 nan 0.000 0.532 47 K N -0.285 120.256 120.400 0.235 0.000 2.103 47 K HA -0.159 4.180 4.320 0.031 0.000 0.207 47 K C 1.081 177.891 176.600 0.351 0.000 1.048 47 K CA 2.008 58.445 56.287 0.250 0.000 0.930 47 K CB -0.090 32.532 32.500 0.204 0.000 0.716 47 K HN 0.476 nan 8.250 nan 0.000 0.444 48 E N 0.401 120.790 120.200 0.315 0.000 2.051 48 E HA -0.197 4.171 4.350 0.031 0.000 0.192 48 E C 1.800 178.583 176.600 0.304 0.000 0.991 48 E CA 1.674 58.255 56.400 0.303 0.000 0.799 48 E CB -0.261 29.555 29.700 0.193 0.000 0.748 48 E HN 0.481 nan 8.360 nan 0.000 0.449 49 E N 0.106 120.472 120.200 0.278 0.000 2.106 49 E HA -0.100 4.268 4.350 0.031 0.000 0.192 49 E C 1.962 178.770 176.600 0.347 0.000 0.984 49 E CA 0.735 57.328 56.400 0.321 0.000 0.806 49 E CB -0.405 29.480 29.700 0.309 0.000 0.750 49 E HN 0.273 nan 8.360 nan 0.000 0.458 50 L N -0.099 121.246 121.223 0.205 0.000 2.017 50 L HA -0.150 4.209 4.340 0.031 0.000 0.208 50 L C 2.130 179.063 176.870 0.105 0.000 1.073 50 L CA 2.004 56.758 54.840 -0.144 0.000 0.745 50 L CB -1.098 40.849 42.059 -0.186 0.000 0.894 50 L HN 0.322 nan 8.230 nan 0.000 0.432 51 Y N -1.280 119.124 120.300 0.173 0.000 2.114 51 Y HA -0.363 4.207 4.550 0.034 0.000 0.284 51 Y C 2.605 178.610 175.900 0.176 0.000 1.143 51 Y CA 2.284 60.415 58.100 0.053 0.000 1.135 51 Y CB -0.719 37.642 38.460 -0.164 0.000 0.980 51 Y HN 0.367 nan 8.280 nan 0.000 0.499 52 Y N 0.984 121.440 120.300 0.260 0.000 2.114 52 Y HA -0.343 4.226 4.550 0.033 0.000 0.282 52 Y C 2.412 178.402 175.900 0.150 0.000 1.165 52 Y CA 2.357 60.568 58.100 0.185 0.000 1.148 52 Y CB -0.473 38.084 38.460 0.162 0.000 0.972 52 Y HN 0.224 nan 8.280 nan 0.000 0.504 53 Q N -0.172 119.737 119.800 0.181 0.000 2.119 53 Q HA -0.113 4.245 4.340 0.031 0.000 0.201 53 Q C 2.576 178.568 176.000 -0.012 0.000 0.972 53 Q CA 1.300 57.170 55.803 0.112 0.000 0.847 53 Q CB -0.792 28.164 28.738 0.364 0.000 0.903 53 Q HN 0.625 nan 8.270 nan 0.000 0.433 54 A N 0.083 122.870 122.820 -0.055 0.000 1.902 54 A HA -0.149 4.189 4.320 0.031 0.000 0.217 54 A C 1.185 178.717 177.584 -0.086 0.000 1.181 54 A CA 0.632 52.576 52.037 -0.155 0.000 0.623 54 A CB -0.657 18.185 19.000 -0.264 0.000 0.818 54 A HN 0.301 nan 8.150 nan 0.000 0.443 58 V N 3.900 123.744 119.914 -0.116 0.000 2.358 58 V HA -0.128 4.011 4.120 0.031 0.000 0.246 58 V C 3.316 179.334 176.094 -0.126 0.000 1.047 58 V CA 2.657 64.887 62.300 -0.117 0.000 1.035 58 V CB -1.478 30.268 31.823 -0.129 0.000 0.658 58 V HN 0.917 nan 8.190 nan 0.000 0.452 59 T N -1.446 113.022 114.554 -0.144 0.000 2.746 59 T HA -0.271 4.098 4.350 0.031 0.000 0.267 59 T C 1.680 176.337 174.700 -0.071 0.000 1.039 59 T CA 1.868 63.906 62.100 -0.104 0.000 1.142 59 T CB -0.487 68.354 68.868 -0.045 0.000 0.866 59 T HN 0.563 nan 8.240 nan 0.000 0.444 60 E N 0.980 121.147 120.200 -0.055 0.000 2.118 60 E HA -0.147 4.221 4.350 0.031 0.000 0.195 60 E C 2.271 178.847 176.600 -0.040 0.000 0.992 60 E CA 1.278 57.657 56.400 -0.034 0.000 0.804 60 E CB -0.162 29.524 29.700 -0.024 0.000 0.741 60 E HN 0.592 nan 8.360 nan 0.000 0.458 61 K N 0.744 121.112 120.400 -0.053 0.000 2.057 61 K HA -0.133 4.206 4.320 0.031 0.000 0.207 61 K C 2.002 178.528 176.600 -0.123 0.000 1.049 61 K CA 0.991 57.245 56.287 -0.054 0.000 0.931 61 K CB 0.000 32.485 32.500 -0.025 0.000 0.714 61 K HN 0.065 nan 8.250 nan 0.000 0.440 62 L N 0.488 121.604 121.223 -0.177 0.000 2.093 62 L HA -0.178 4.181 4.340 0.031 0.000 0.208 62 L C 2.514 179.330 176.870 -0.092 0.000 1.085 62 L CA 1.178 55.868 54.840 -0.250 0.000 0.755 62 L CB -0.470 41.449 42.059 -0.234 0.000 0.904 62 L HN 0.307 nan 8.230 nan 0.000 0.435 63 Q N 0.566 120.336 119.800 -0.051 0.000 2.084 63 Q HA -0.228 4.130 4.340 0.031 0.000 0.202 63 Q C 2.675 178.688 176.000 0.022 0.000 0.978 63 Q CA 2.243 58.050 55.803 0.007 0.000 0.844 63 Q CB -0.273 28.468 28.738 0.006 0.000 0.898 63 Q HN 0.577 nan 8.270 nan 0.000 0.426 64 K N 1.189 121.583 120.400 -0.010 0.000 2.057 64 K HA -0.198 4.141 4.320 0.031 0.000 0.206 64 K C 1.669 178.266 176.600 -0.004 0.000 1.050 64 K CA 1.666 57.947 56.287 -0.010 0.000 0.935 64 K CB -0.666 31.829 32.500 -0.008 0.000 0.715 64 K HN 0.280 nan 8.250 nan 0.000 0.439 65 E N -0.556 119.640 120.200 -0.007 0.000 2.077 65 E HA -0.130 4.239 4.350 0.031 0.000 0.193 65 E C 1.736 178.405 176.600 0.116 0.000 0.989 65 E CA 1.514 57.943 56.400 0.049 0.000 0.800 65 E CB -0.390 29.264 29.700 -0.077 0.000 0.746 65 E HN 0.561 nan 8.360 nan 0.000 0.452 66 F N 1.298 121.181 119.950 -0.112 0.000 2.146 66 F HA -0.067 4.460 4.527 0.001 0.000 0.298 66 F C 2.156 177.825 175.800 -0.219 0.000 1.096 66 F CA 1.860 59.606 58.000 -0.423 0.000 1.275 66 F CB -0.499 38.078 39.000 -0.705 0.000 1.008 66 F HN 0.107 nan 8.300 nan 0.000 0.480 67 E N 0.824 120.876 120.200 -0.246 0.000 2.070 67 E HA -0.273 4.095 4.350 0.031 0.000 0.197 67 E C 1.889 178.325 176.600 -0.273 0.000 1.004 67 E CA 2.162 58.399 56.400 -0.273 0.000 0.805 67 E CB -0.623 29.013 29.700 -0.107 0.000 0.744 67 E HN 0.354 nan 8.360 nan 0.000 0.451 68 N N -0.477 118.132 118.700 -0.151 0.000 2.120 68 N HA -0.147 4.611 4.740 0.031 0.000 0.188 68 N C 1.624 177.060 175.510 -0.124 0.000 1.024 68 N CA 1.299 54.291 53.050 -0.097 0.000 0.852 68 N CB -0.611 37.869 38.487 -0.013 0.000 1.003 68 N HN 0.284 nan 8.380 nan 0.000 0.424 69 F N 1.479 121.265 119.950 -0.274 0.000 2.102 69 F HA -0.038 4.503 4.527 0.023 0.000 0.298 69 F C 1.239 176.801 175.800 -0.397 0.000 1.105 69 F CA 0.277 58.108 58.000 -0.282 0.000 1.239 69 F CB -0.399 38.471 39.000 -0.217 0.000 0.991 69 F HN -0.034 nan 8.300 nan 0.000 0.474 73 N N 1.295 119.805 118.700 -0.316 0.000 2.143 73 N HA 0.034 4.792 4.740 0.031 0.000 0.229 73 N C 1.052 176.657 175.510 0.158 0.000 1.294 73 N CA 0.047 52.978 53.050 -0.197 0.000 0.883 73 N CB 0.789 38.863 38.487 -0.688 0.000 1.148 73 N HN 0.218 nan 8.380 nan 0.000 0.511 74 R N 0.788 121.315 120.500 0.045 0.000 2.159 74 R HA -0.019 4.339 4.340 0.031 0.000 0.237 74 R C 0.658 177.046 176.300 0.146 0.000 1.131 74 R CA 1.439 57.572 56.100 0.056 0.000 0.982 74 R CB -0.611 29.642 30.300 -0.078 0.000 0.868 74 R HN 0.117 nan 8.270 nan 0.000 0.453 75 N N 0.005 118.761 118.700 0.093 0.000 2.467 75 N HA 0.026 4.784 4.740 0.031 0.000 0.184 75 N C -0.073 175.494 175.510 0.095 0.000 1.106 75 N CA -0.152 52.942 53.050 0.073 0.000 0.892 75 N CB 0.178 38.687 38.487 0.037 0.000 0.969 75 N HN 0.136 nan 8.380 nan 0.000 0.454 76 R N 1.489 122.088 120.500 0.165 0.000 2.694 76 R HA 0.014 4.372 4.340 0.031 0.000 0.268 76 R C -0.180 176.220 176.300 0.167 0.000 1.061 76 R CA -0.294 55.921 56.100 0.192 0.000 1.133 76 R CB 0.314 30.791 30.300 0.295 0.000 1.020 76 R HN 0.214 nan 8.270 nan 0.000 0.475 77 D N 1.216 121.706 120.400 0.150 0.000 2.506 77 D HA -0.129 4.530 4.640 0.031 0.000 0.234 77 D C 1.030 177.417 176.300 0.144 0.000 1.143 77 D CA -0.094 53.982 54.000 0.127 0.000 0.871 77 D CB 0.604 41.508 40.800 0.174 0.000 1.190 77 D HN 0.411 nan 8.370 nan 0.000 0.459 78 I N 3.296 123.845 120.570 -0.035 0.000 2.361 78 I HA -0.142 4.047 4.170 0.031 0.000 0.251 78 I C 1.254 177.340 176.117 -0.052 0.000 1.133 78 I CA 1.366 62.577 61.300 -0.148 0.000 1.413 78 I CB -0.309 37.415 38.000 -0.459 0.000 1.073 78 I HN 0.577 nan 8.210 nan 0.000 0.424 79 F N 0.317 120.390 119.950 0.204 0.000 2.146 79 F HA -0.185 4.363 4.527 0.035 0.000 0.298 79 F C 2.402 178.369 175.800 0.278 0.000 1.096 79 F CA 1.663 59.803 58.000 0.234 0.000 1.275 79 F CB -0.881 38.207 39.000 0.146 0.000 1.008 79 F HN 0.124 nan 8.300 nan 0.000 0.480 80 D N 0.091 120.741 120.400 0.418 0.000 2.104 80 D HA -0.216 4.442 4.640 0.031 0.000 0.194 80 D C 1.092 177.635 176.300 0.405 0.000 0.994 80 D CA 0.635 54.840 54.000 0.341 0.000 0.830 80 D CB -0.395 40.567 40.800 0.271 0.000 0.959 80 D HN 0.077 nan 8.370 nan 0.000 0.452 84 R N 0.787 121.420 120.500 0.221 0.000 2.105 84 R HA -0.054 4.305 4.340 0.031 0.000 0.239 84 R C 2.183 178.484 176.300 0.002 0.000 1.135 84 R CA 1.897 58.123 56.100 0.209 0.000 0.967 84 R CB -0.375 30.155 30.300 0.383 0.000 0.861 84 R HN 0.372 nan 8.270 nan 0.000 0.442 85 W N 1.466 122.506 121.300 -0.433 0.000 2.358 85 W HA -0.186 4.499 4.660 0.043 0.000 0.303 85 W C 1.504 177.714 176.519 -0.515 0.000 1.208 85 W CA 1.243 58.029 57.345 -0.933 0.000 1.274 85 W CB -0.133 28.859 29.460 -0.780 0.000 1.138 85 W HN 0.043 nan 8.180 nan 0.000 0.515 86 I N 1.071 121.340 120.570 -0.502 0.000 2.179 86 I HA -0.328 3.861 4.170 0.031 0.000 0.242 86 I C 2.451 178.301 176.117 -0.445 0.000 1.088 86 I CA 1.745 62.719 61.300 -0.544 0.000 1.357 86 I CB -0.719 37.180 38.000 -0.168 0.000 1.051 86 I HN -0.031 nan 8.210 nan 0.000 0.409 87 E N 0.381 120.439 120.200 -0.236 0.000 2.097 87 E HA -0.308 4.061 4.350 0.031 0.000 0.196 87 E C 2.330 178.783 176.600 -0.245 0.000 1.000 87 E CA 1.809 58.112 56.400 -0.162 0.000 0.804 87 E CB -0.168 29.507 29.700 -0.042 0.000 0.740 87 E HN 0.242 nan 8.360 nan 0.000 0.454 88 K N 1.332 121.522 120.400 -0.351 0.000 2.025 88 K HA -0.158 4.180 4.320 0.031 0.000 0.207 88 K C 1.911 178.214 176.600 -0.496 0.000 1.049 88 K CA 1.470 57.556 56.287 -0.336 0.000 0.933 88 K CB -0.202 32.129 32.500 -0.281 0.000 0.714 88 K HN 0.119 nan 8.250 nan 0.000 0.438 89 K N 0.186 120.009 120.400 -0.961 0.000 2.020 89 K HA -0.088 4.250 4.320 0.031 0.000 0.212 89 K C 2.308 178.625 176.600 -0.472 0.000 1.050 89 K CA 2.143 57.897 56.287 -0.889 0.000 0.929 89 K CB -0.447 31.352 32.500 -1.169 0.000 0.714 89 K HN 0.220 nan 8.250 nan 0.000 0.443 90 L N 1.092 122.051 121.223 -0.441 0.000 2.042 90 L HA -0.235 4.124 4.340 0.031 0.000 0.210 90 L C 2.313 179.107 176.870 -0.126 0.000 1.076 90 L CA 1.460 56.143 54.840 -0.261 0.000 0.749 90 L CB -0.410 41.523 42.059 -0.211 0.000 0.893 90 L HN 0.296 nan 8.230 nan 0.000 0.432 91 E N -1.050 119.082 120.200 -0.113 0.000 2.106 91 E HA -0.257 4.111 4.350 0.031 0.000 0.192 91 E C 2.020 178.628 176.600 0.013 0.000 0.984 91 E CA 1.224 57.597 56.400 -0.044 0.000 0.806 91 E CB -0.249 29.433 29.700 -0.031 0.000 0.750 91 E HN 0.459 nan 8.360 nan 0.000 0.458 92 Y N 1.736 121.978 120.300 -0.097 0.000 2.097 92 Y HA -0.296 4.279 4.550 0.042 0.000 0.282 92 Y C 2.876 178.818 175.900 0.069 0.000 1.152 92 Y CA 1.949 60.043 58.100 -0.011 0.000 1.136 92 Y CB -0.256 38.093 38.460 -0.186 0.000 0.975 92 Y HN -0.043 nan 8.280 nan 0.000 0.498 93 S N -0.170 115.616 115.700 0.143 0.000 2.368 93 S HA -0.231 4.257 4.470 0.031 0.000 0.225 93 S C 2.200 176.829 174.600 0.048 0.000 1.030 93 S CA 1.291 59.556 58.200 0.108 0.000 0.999 93 S CB -0.806 62.446 63.200 0.086 0.000 0.844 93 S HN 0.601 nan 8.310 nan 0.000 0.459 94 A N 0.840 123.665 122.820 0.009 0.000 1.972 94 A HA -0.028 4.311 4.320 0.031 0.000 0.219 94 A C 2.298 179.842 177.584 -0.067 0.000 1.169 94 A CA 1.980 54.000 52.037 -0.027 0.000 0.635 94 A CB -0.784 18.191 19.000 -0.041 0.000 0.810 94 A HN 0.808 nan 8.150 nan 0.000 0.446 95 S N -1.816 113.825 115.700 -0.099 0.000 2.575 95 S HA 0.107 4.595 4.470 0.031 0.000 0.215 95 S C 0.238 174.536 174.600 -0.503 0.000 0.966 95 S CA 0.121 58.168 58.200 -0.255 0.000 0.911 95 S CB -0.354 62.682 63.200 -0.272 0.000 0.780 95 S HN 0.601 nan 8.310 nan 0.000 0.514 96 H N 1.513 120.420 119.070 -0.272 0.000 2.439 96 H HA 0.358 4.936 4.556 0.037 0.000 0.230 96 H C -2.128 173.136 175.328 -0.105 0.000 1.420 96 H CA -1.473 54.424 56.048 -0.251 0.000 1.305 96 H CB 0.953 30.441 29.762 -0.458 0.000 1.667 96 H HN 0.237 nan 8.280 nan 0.000 0.515 97 P HA -0.123 nan 4.420 nan 0.000 0.221 97 P C 1.537 178.867 177.300 0.050 0.000 1.150 97 P CA 1.384 64.497 63.100 0.022 0.000 0.800 97 P CB 0.457 32.154 31.700 -0.005 0.000 0.787 98 E N 1.476 121.699 120.200 0.038 0.000 2.106 98 E HA -0.202 4.167 4.350 0.031 0.000 0.192 98 E C 1.903 178.568 176.600 0.108 0.000 0.984 98 E CA 1.277 57.713 56.400 0.060 0.000 0.806 98 E CB -1.284 28.429 29.700 0.021 0.000 0.750 98 E HN 0.483 nan 8.360 nan 0.000 0.458 99 E N -0.097 120.168 120.200 0.108 0.000 2.072 99 E HA 0.018 4.387 4.350 0.031 0.000 0.191 99 E C 2.540 179.236 176.600 0.159 0.000 0.985 99 E CA 0.752 57.236 56.400 0.141 0.000 0.801 99 E CB -0.161 29.620 29.700 0.135 0.000 0.750 99 E HN 0.523 nan 8.360 nan 0.000 0.452 100 A N 1.979 124.876 122.820 0.129 0.000 1.902 100 A HA -0.219 4.119 4.320 0.031 0.000 0.217 100 A C 1.810 179.459 177.584 0.110 0.000 1.181 100 A CA 1.638 53.741 52.037 0.110 0.000 0.623 100 A CB -0.375 nan 19.000 nan 0.000 0.818 100 A HN 0.089 nan 8.150 nan 0.000 0.443 101 D N -1.077 119.397 120.400 0.124 0.000 2.123 101 D HA -0.154 4.505 4.640 0.031 0.000 0.196 101 D C 1.641 178.048 176.300 0.178 0.000 0.992 101 D CA 1.442 55.522 54.000 0.132 0.000 0.833 101 D CB -0.387 40.491 40.800 0.130 0.000 0.954 101 D HN 0.473 nan 8.370 nan 0.000 0.455 102 F N 1.509 121.503 119.950 0.073 0.000 2.102 102 F HA -0.113 4.429 4.527 0.024 0.000 0.298 102 F C 2.211 178.070 175.800 0.098 0.000 1.105 102 F CA 1.046 59.103 58.000 0.094 0.000 1.239 102 F CB -0.475 38.543 39.000 0.031 0.000 0.991 102 F HN -0.137 nan 8.300 nan 0.000 0.474 103 L N 0.688 121.840 121.223 -0.119 0.000 2.127 103 L HA -0.201 4.158 4.340 0.031 0.000 0.211 103 L C 2.445 179.320 176.870 0.010 0.000 1.089 103 L CA 1.676 56.395 54.840 -0.201 0.000 0.757 103 L CB -0.937 41.038 42.059 -0.139 0.000 0.899 103 L HN 0.384 nan 8.230 nan 0.000 0.434 104 I N -2.847 117.736 120.570 0.021 0.000 3.001 104 I HA -0.131 4.058 4.170 0.031 0.000 0.268 104 I C 2.323 178.460 176.117 0.033 0.000 1.267 104 I CA 1.255 62.581 61.300 0.043 0.000 1.472 104 I CB -0.731 37.299 38.000 0.050 0.000 1.089 104 I HN 0.195 nan 8.210 nan 0.000 0.468 105 T N -0.850 113.717 114.554 0.022 0.000 3.072 105 T HA -0.056 4.312 4.350 0.031 0.000 0.266 105 T C 1.725 176.417 174.700 -0.014 0.000 1.127 105 T CA 0.706 62.830 62.100 0.040 0.000 1.107 105 T CB -0.394 68.544 68.868 0.118 0.000 0.910 105 T HN 0.394 nan 8.240 nan 0.000 0.513 106 L N 1.508 122.724 121.223 -0.011 0.000 2.079 106 L HA 0.021 4.379 4.340 0.031 0.000 0.210 106 L C 2.622 179.398 176.870 -0.157 0.000 1.081 106 L CA 1.345 56.104 54.840 -0.135 0.000 0.752 106 L CB -1.059 40.890 42.059 -0.183 0.000 0.896 106 L HN 0.244 nan 8.230 nan 0.000 0.433 107 V N -1.191 118.672 119.914 -0.084 0.000 2.370 107 V HA -0.316 3.823 4.120 0.031 0.000 0.252 107 V C 2.003 178.042 176.094 -0.093 0.000 1.068 107 V CA 2.488 64.743 62.300 -0.074 0.000 1.061 107 V CB -0.244 31.557 31.823 -0.036 0.000 0.656 107 V HN 0.656 nan 8.190 nan 0.000 0.455 108 S N -0.986 114.657 115.700 -0.096 0.000 2.568 108 S HA 0.315 4.803 4.470 0.031 0.000 0.232 108 S C 0.220 174.736 174.600 -0.139 0.000 0.975 108 S CA -0.227 57.928 58.200 -0.074 0.000 0.949 108 S CB 0.668 63.863 63.200 -0.008 0.000 0.829 108 S HN 0.338 nan 8.310 nan 0.000 0.479 109 V N 2.944 122.665 119.914 -0.323 0.000 2.775 109 V HA 0.126 4.265 4.120 0.031 0.000 0.299 109 V C 0.112 175.950 176.094 -0.427 0.000 1.062 109 V CA -0.762 61.142 62.300 -0.661 0.000 1.063 109 V CB 0.623 31.850 31.823 -0.992 0.000 0.994 109 V HN 0.277 nan 8.190 nan 0.000 0.483 110 D N 3.104 123.249 120.400 -0.424 0.000 2.525 110 D HA 0.187 4.845 4.640 0.031 0.000 0.235 110 D C 1.297 177.482 176.300 -0.192 0.000 1.137 110 D CA 0.947 54.834 54.000 -0.188 0.000 0.868 110 D CB 0.768 41.520 40.800 -0.080 0.000 1.180 110 D HN 0.785 nan 8.370 nan 0.000 0.465 111 E N 1.998 122.127 120.200 -0.119 0.000 2.097 111 E HA -0.175 4.193 4.350 0.031 0.000 0.196 111 E C 2.083 178.620 176.600 -0.104 0.000 1.000 111 E CA 1.780 58.117 56.400 -0.105 0.000 0.804 111 E CB -1.042 28.617 29.700 -0.069 0.000 0.740 111 E HN 0.617 nan 8.360 nan 0.000 0.454 112 G N 0.071 108.817 108.800 -0.090 0.000 2.446 112 G HA2 -0.056 3.923 3.960 0.031 0.000 0.217 112 G HA3 -0.056 3.923 3.960 0.031 0.000 0.217 112 G C 1.765 176.605 174.900 -0.100 0.000 1.168 112 G CA 1.243 46.296 45.100 -0.078 0.000 0.771 112 G HN 0.517 nan 8.290 nan 0.000 0.551 113 L N 0.284 121.423 121.223 -0.140 0.000 2.109 113 L HA 0.231 4.590 4.340 0.031 0.000 0.207 113 L C 2.696 179.467 176.870 -0.164 0.000 1.086 113 L CA 1.725 56.472 54.840 -0.155 0.000 0.760 113 L CB -0.497 41.423 42.059 -0.232 0.000 0.910 113 L HN 0.215 nan 8.230 nan 0.000 0.437 114 R N -0.123 120.247 120.500 -0.217 0.000 2.073 114 R HA -0.190 4.168 4.340 0.031 0.000 0.234 114 R C 2.417 178.639 176.300 -0.130 0.000 1.134 114 R CA 2.036 58.012 56.100 -0.207 0.000 0.952 114 R CB -0.222 29.948 30.300 -0.216 0.000 0.850 114 R HN 0.383 nan 8.270 nan 0.000 0.433 115 K N 0.406 120.745 120.400 -0.102 0.000 2.032 115 K HA -0.164 4.174 4.320 0.031 0.000 0.209 115 K C 2.444 179.015 176.600 -0.048 0.000 1.048 115 K CA 2.059 58.306 56.287 -0.068 0.000 0.927 115 K CB -1.541 30.924 32.500 -0.059 0.000 0.712 115 K HN 0.536 nan 8.250 nan 0.000 0.441 116 R N 0.751 121.220 120.500 -0.051 0.000 2.105 116 R HA 0.075 4.433 4.340 0.031 0.000 0.239 116 R C 2.489 178.812 176.300 0.039 0.000 1.135 116 R CA 1.814 57.896 56.100 -0.031 0.000 0.967 116 R CB -1.071 29.179 30.300 -0.083 0.000 0.861 116 R HN 0.656 nan 8.270 nan 0.000 0.442 117 I N -0.023 120.571 120.570 0.040 0.000 2.333 117 I HA -0.126 4.062 4.170 0.031 0.000 0.246 117 I C 2.480 178.599 176.117 0.003 0.000 1.106 117 I CA 0.838 62.178 61.300 0.067 0.000 1.411 117 I CB -0.203 37.740 38.000 -0.096 0.000 1.082 117 I HN 0.216 nan 8.210 nan 0.000 0.420 118 L N 0.997 122.198 121.223 -0.038 0.000 1.997 118 L HA -0.267 4.091 4.340 0.031 0.000 0.216 118 L C 2.688 179.565 176.870 0.011 0.000 1.074 118 L CA 1.783 56.604 54.840 -0.032 0.000 0.763 118 L CB -0.707 41.328 42.059 -0.041 0.000 0.890 118 L HN 0.376 nan 8.230 nan 0.000 0.434 119 L N -2.521 118.715 121.223 0.021 0.000 2.187 119 L HA -0.219 4.139 4.340 0.031 0.000 0.213 119 L C 1.890 178.795 176.870 0.057 0.000 1.100 119 L CA 1.622 56.484 54.840 0.037 0.000 0.765 119 L CB -0.936 41.143 42.059 0.033 0.000 0.904 119 L HN 0.263 nan 8.230 nan 0.000 0.437 120 D N 1.005 121.450 120.400 0.075 0.000 2.097 120 D HA -0.140 4.519 4.640 0.031 0.000 0.195 120 D C 2.591 178.936 176.300 0.075 0.000 0.989 120 D CA 1.630 55.684 54.000 0.089 0.000 0.827 120 D CB -0.390 40.481 40.800 0.117 0.000 0.966 120 D HN 0.269 nan 8.370 nan 0.000 0.456 121 L N 0.866 122.136 121.223 0.077 0.000 2.042 121 L HA -0.186 4.172 4.340 0.031 0.000 0.210 121 L C 2.969 179.879 176.870 0.067 0.000 1.076 121 L CA 2.360 57.247 54.840 0.078 0.000 0.749 121 L CB -1.884 40.230 42.059 0.092 0.000 0.893 121 L HN 0.440 nan 8.230 nan 0.000 0.432 122 E N 0.121 120.360 120.200 0.066 0.000 2.012 122 E HA -0.321 4.047 4.350 0.031 0.000 0.197 122 E C 2.464 179.115 176.600 0.085 0.000 1.007 122 E CA 2.450 58.895 56.400 0.074 0.000 0.816 122 E CB -1.172 28.562 29.700 0.056 0.000 0.762 122 E HN 0.697 nan 8.360 nan 0.000 0.451 123 K N 0.737 121.180 120.400 0.073 0.000 2.228 123 K HA -0.148 4.191 4.320 0.031 0.000 0.205 123 K C 2.446 179.091 176.600 0.074 0.000 1.045 123 K CA 2.416 58.747 56.287 0.073 0.000 0.931 123 K CB -1.121 31.419 32.500 0.066 0.000 0.727 123 K HN 0.842 nan 8.250 nan 0.000 0.458 124 S N -0.319 115.420 115.700 0.065 0.000 2.501 124 S HA -0.044 4.444 4.470 0.031 0.000 0.220 124 S C 1.767 176.386 174.600 0.031 0.000 0.997 124 S CA 0.628 58.855 58.200 0.046 0.000 0.919 124 S CB 0.117 63.335 63.200 0.031 0.000 0.778 124 S HN 0.696 nan 8.310 nan 0.000 0.523 125 Q N 0.495 120.333 119.800 0.063 0.000 2.360 125 Q HA 0.142 4.501 4.340 0.031 0.000 0.202 125 Q C 1.923 178.029 176.000 0.176 0.000 0.915 125 Q CA -0.202 55.638 55.803 0.062 0.000 0.943 125 Q CB 0.104 28.927 28.738 0.143 0.000 1.064 125 Q HN 0.463 nan 8.270 nan 0.000 0.511 126 R N 0.182 120.785 120.500 0.172 0.000 2.096 126 R HA -0.134 4.225 4.340 0.031 0.000 0.240 126 R C 2.426 178.836 176.300 0.183 0.000 1.139 126 R CA 1.516 57.736 56.100 0.201 0.000 0.952 126 R CB -1.460 28.921 30.300 0.136 0.000 0.854 126 R HN 0.230 nan 8.270 nan 0.000 0.436 127 V N 0.376 120.369 119.914 0.132 0.000 2.282 127 V HA -0.258 3.880 4.120 0.031 0.000 0.249 127 V C 1.993 178.188 176.094 0.167 0.000 1.057 127 V CA 2.308 64.701 62.300 0.155 0.000 1.032 127 V CB -0.801 31.136 31.823 0.189 0.000 0.645 127 V HN 0.430 nan 8.190 nan 0.000 0.447 128 F N 0.529 120.369 119.950 -0.184 0.000 2.069 128 F HA -0.229 4.309 4.527 0.018 0.000 0.298 128 F C 2.050 177.745 175.800 -0.175 0.000 1.113 128 F CA 1.954 59.714 58.000 -0.401 0.000 1.214 128 F CB -0.447 37.934 39.000 -1.032 0.000 0.978 128 F HN 0.130 nan 8.300 nan 0.000 0.474 129 F N 0.344 120.347 119.950 0.089 0.000 2.367 129 F HA -0.112 4.430 4.527 0.025 0.000 0.298 129 F C 2.181 177.962 175.800 -0.032 0.000 1.094 129 F CA 0.899 58.910 58.000 0.019 0.000 1.409 129 F CB -0.527 38.572 39.000 0.165 0.000 1.064 129 F HN -0.057 nan 8.300 nan 0.000 0.528 130 D N 0.033 120.538 120.400 0.174 0.000 2.123 130 D HA -0.216 4.443 4.640 0.031 0.000 0.196 130 D C 1.978 178.301 176.300 0.040 0.000 0.992 130 D CA 1.188 55.248 54.000 0.099 0.000 0.833 130 D CB -0.563 40.305 40.800 0.113 0.000 0.954 130 D HN 0.183 nan 8.370 nan 0.000 0.455 131 F N 1.167 121.036 119.950 -0.135 0.000 2.102 131 F HA -0.193 4.355 4.527 0.035 0.000 0.298 131 F C 2.203 177.822 175.800 -0.302 0.000 1.105 131 F CA 0.926 58.788 58.000 -0.230 0.000 1.239 131 F CB -0.427 38.421 39.000 -0.254 0.000 0.991 131 F HN -0.201 nan 8.300 nan 0.000 0.474 132 V N 1.106 120.774 119.914 -0.409 0.000 2.287 132 V HA -0.325 3.813 4.120 0.031 0.000 0.248 132 V C 2.641 178.552 176.094 -0.305 0.000 1.053 132 V CA 2.299 64.336 62.300 -0.437 0.000 1.027 132 V CB -0.831 30.798 31.823 -0.323 0.000 0.646 132 V HN 0.324 nan 8.190 nan 0.000 0.447 133 R N -0.116 120.288 120.500 -0.161 0.000 2.096 133 R HA -0.208 4.150 4.340 0.031 0.000 0.240 133 R C 2.314 178.511 176.300 -0.172 0.000 1.139 133 R CA 1.935 57.968 56.100 -0.111 0.000 0.952 133 R CB -0.167 30.112 30.300 -0.036 0.000 0.854 133 R HN 0.520 nan 8.270 nan 0.000 0.436 134 E N 0.428 120.492 120.200 -0.227 0.000 2.107 134 E HA -0.122 4.247 4.350 0.031 0.000 0.191 134 E C 1.885 178.296 176.600 -0.315 0.000 0.982 134 E CA 0.846 57.107 56.400 -0.230 0.000 0.809 134 E CB -0.027 29.548 29.700 -0.208 0.000 0.756 134 E HN 0.278 nan 8.360 nan 0.000 0.459 135 K N 0.755 120.844 120.400 -0.519 0.000 2.211 135 K HA 0.001 4.339 4.320 0.031 0.000 0.203 135 K C 2.282 178.683 176.600 -0.331 0.000 1.050 135 K CA 0.301 56.276 56.287 -0.521 0.000 0.945 135 K CB -0.213 31.776 32.500 -0.851 0.000 0.732 135 K HN 0.191 nan 8.250 nan 0.000 0.451 136 L N 0.988 122.043 121.223 -0.281 0.000 2.191 136 L HA -0.159 4.200 4.340 0.031 0.000 0.212 136 L C 2.073 178.870 176.870 -0.122 0.000 1.103 136 L CA 1.160 55.893 54.840 -0.178 0.000 0.769 136 L CB -0.330 41.647 42.059 -0.136 0.000 0.908 136 L HN 0.138 nan 8.230 nan 0.000 0.438 137 K N -0.193 120.127 120.400 -0.132 0.000 2.360 137 K HA -0.139 4.199 4.320 0.031 0.000 0.201 137 K C 1.045 177.597 176.600 -0.081 0.000 1.046 137 K CA 0.944 57.174 56.287 -0.095 0.000 0.945 137 K CB -0.092 32.351 32.500 -0.094 0.000 0.750 137 K HN 0.325 nan 8.250 nan 0.000 0.464 138 D N 0.485 120.826 120.400 -0.098 0.000 2.349 138 D HA 0.033 4.691 4.640 0.031 0.000 0.215 138 D C 0.574 176.851 176.300 -0.037 0.000 1.016 138 D CA 0.480 54.438 54.000 -0.070 0.000 0.870 138 D CB 0.198 40.945 40.800 -0.088 0.000 0.917 138 D HN 0.122 nan 8.370 nan 0.000 0.524 139 L N 0.691 121.896 121.223 -0.029 0.000 2.379 139 L HA 0.227 4.586 4.340 0.031 0.000 0.269 139 L C 0.383 177.255 176.870 0.004 0.000 1.084 139 L CA -0.711 54.137 54.840 0.013 0.000 0.802 139 L CB 0.948 43.039 42.059 0.053 0.000 1.175 139 L HN -0.281 nan 8.230 nan 0.000 0.448 140 D N 2.506 122.912 120.400 0.010 0.000 2.468 140 D HA 0.286 4.945 4.640 0.031 0.000 0.218 140 D C -0.264 176.034 176.300 -0.004 0.000 1.155 140 D CA -0.189 53.810 54.000 -0.003 0.000 0.924 140 D CB 0.203 41.000 40.800 -0.005 0.000 1.029 140 D HN 0.223 nan 8.370 nan 0.000 0.515 141 L N 2.018 123.236 121.223 -0.008 0.000 2.439 141 L HA 0.322 4.681 4.340 0.031 0.000 0.269 141 L C 1.182 178.035 176.870 -0.029 0.000 1.179 141 L CA -0.805 54.027 54.840 -0.013 0.000 0.828 141 L CB 0.695 42.744 42.059 -0.017 0.000 1.106 141 L HN 0.348 nan 8.230 nan 0.000 0.467 142 A N 2.972 125.766 122.820 -0.043 0.000 2.492 142 A HA 0.071 4.410 4.320 0.031 0.000 0.236 142 A C 0.286 177.844 177.584 -0.043 0.000 1.078 142 A CA -0.362 51.645 52.037 -0.051 0.000 0.773 142 A CB -0.029 18.928 19.000 -0.072 0.000 1.023 142 A HN 0.763 nan 8.150 nan 0.000 0.504 143 E N 0.843 121.020 120.200 -0.038 0.000 2.608 143 E HA 0.005 4.373 4.350 0.031 0.000 0.259 143 E C -0.284 176.295 176.600 -0.034 0.000 0.951 143 E CA 0.913 57.294 56.400 -0.031 0.000 0.945 143 E CB 0.106 29.789 29.700 -0.028 0.000 0.916 143 E HN 0.628 nan 8.360 nan 0.000 0.477 144 D N -0.284 120.099 120.400 -0.029 0.000 2.495 144 D HA -0.169 4.489 4.640 0.031 0.000 0.175 144 D C -0.195 176.084 176.300 -0.034 0.000 1.040 144 D CA 0.898 54.882 54.000 -0.027 0.000 1.049 144 D CB -0.995 39.791 40.800 -0.023 0.000 1.105 144 D HN 0.241 nan 8.370 nan 0.000 0.457 145 V N 2.858 122.745 119.914 -0.044 0.000 2.370 145 V HA 0.302 4.440 4.120 0.031 0.000 0.257 145 V C 1.266 177.334 176.094 -0.042 0.000 1.064 145 V CA 0.354 62.622 62.300 -0.053 0.000 0.975 145 V CB 0.751 32.532 31.823 -0.070 0.000 1.067 145 V HN 0.311 nan 8.190 nan 0.000 0.485 146 T N 0.902 115.432 114.554 -0.040 0.000 2.849 146 T HA 0.294 4.662 4.350 0.031 0.000 0.284 146 T C 0.992 175.668 174.700 -0.040 0.000 1.004 146 T CA -0.544 61.535 62.100 -0.035 0.000 1.021 146 T CB 1.385 70.234 68.868 -0.031 0.000 1.013 146 T HN 0.636 nan 8.240 nan 0.000 0.527 147 E N 0.057 120.235 120.200 -0.037 0.000 2.110 147 E HA -0.144 4.225 4.350 0.031 0.000 0.193 147 E C 2.281 178.855 176.600 -0.042 0.000 0.988 147 E CA 1.135 57.511 56.400 -0.041 0.000 0.804 147 E CB -0.076 29.598 29.700 -0.043 0.000 0.745 147 E HN 0.736 nan 8.360 nan 0.000 0.458 148 E N 0.970 121.146 120.200 -0.041 0.000 2.051 148 E HA -0.180 4.189 4.350 0.031 0.000 0.192 148 E C 1.968 178.524 176.600 -0.073 0.000 0.991 148 E CA 1.046 57.418 56.400 -0.047 0.000 0.799 148 E CB -0.376 29.302 29.700 -0.037 0.000 0.748 148 E HN 0.354 nan 8.360 nan 0.000 0.449 149 I N 0.402 120.929 120.570 -0.072 0.000 2.226 149 I HA -0.215 3.973 4.170 0.031 0.000 0.245 149 I C 2.867 178.935 176.117 -0.081 0.000 1.100 149 I CA 1.277 62.519 61.300 -0.095 0.000 1.374 149 I CB -0.643 37.317 38.000 -0.067 0.000 1.057 149 I HN 0.387 nan 8.210 nan 0.000 0.413 150 A N 0.728 123.514 122.820 -0.057 0.000 1.902 150 A HA -0.225 4.113 4.320 0.031 0.000 0.217 150 A C 2.247 179.830 177.584 -0.001 0.000 1.181 150 A CA 1.546 53.564 52.037 -0.032 0.000 0.623 150 A CB -0.753 18.230 19.000 -0.028 0.000 0.818 150 A HN 0.372 nan 8.150 nan 0.000 0.443 151 L N -0.328 120.880 121.223 -0.025 0.000 2.056 151 L HA -0.073 4.285 4.340 0.031 0.000 0.207 151 L C 2.217 179.052 176.870 -0.060 0.000 1.078 151 L CA 2.130 56.973 54.840 0.004 0.000 0.749 151 L CB -0.502 41.557 42.059 0.001 0.000 0.901 151 L HN 0.322 nan 8.230 nan 0.000 0.433 152 K N -1.483 118.803 120.400 -0.190 0.000 2.097 152 K HA -0.210 4.128 4.320 0.031 0.000 0.206 152 K C 2.095 178.287 176.600 -0.681 0.000 1.049 152 K CA 1.720 57.716 56.287 -0.485 0.000 0.933 152 K CB -0.395 31.727 32.500 -0.630 0.000 0.717 152 K HN 0.254 nan 8.250 nan 0.000 0.442 153 F N 2.050 121.687 119.950 -0.520 0.000 2.102 153 F HA -0.112 4.433 4.527 0.029 0.000 0.298 153 F C 0.962 176.668 175.800 -0.157 0.000 1.105 153 F CA 0.998 58.787 58.000 -0.353 0.000 1.239 153 F CB -0.176 38.699 39.000 -0.208 0.000 0.991 153 F HN -0.145 nan 8.300 nan 0.000 0.474 157 F N 1.327 121.284 119.950 0.011 0.000 2.102 157 F HA -0.123 4.422 4.527 0.030 0.000 0.298 157 F C 2.020 177.982 175.800 0.270 0.000 1.105 157 F CA 1.935 59.944 58.000 0.016 0.000 1.239 157 F CB -0.790 38.153 39.000 -0.096 0.000 0.991 157 F HN -0.245 nan 8.300 nan 0.000 0.474 158 F N 0.716 120.797 119.950 0.220 0.000 2.171 158 F HA -0.150 4.396 4.527 0.032 0.000 0.300 158 F C 2.759 178.580 175.800 0.035 0.000 1.090 158 F CA 1.223 59.285 58.000 0.103 0.000 1.293 158 F CB -1.751 37.428 39.000 0.299 0.000 1.013 158 F HN -0.054 nan 8.300 nan 0.000 0.486 159 S N 0.083 115.953 115.700 0.284 0.000 2.370 159 S HA -0.173 4.316 4.470 0.031 0.000 0.226 159 S C 2.503 177.154 174.600 0.084 0.000 1.033 159 S CA 1.392 59.682 58.200 0.150 0.000 1.011 159 S CB -1.105 62.167 63.200 0.120 0.000 0.852 159 S HN 0.494 nan 8.310 nan 0.000 0.457 160 G N 0.831 109.668 108.800 0.062 0.000 2.394 160 G HA2 -0.148 3.831 3.960 0.031 0.000 0.215 160 G HA3 -0.148 3.831 3.960 0.031 0.000 0.215 160 G C 1.223 176.170 174.900 0.078 0.000 1.165 160 G CA 0.401 45.524 45.100 0.038 0.000 0.784 160 G HN 0.451 nan 8.290 nan 0.000 0.535 161 F N 2.020 121.846 119.950 -0.206 0.000 2.102 161 F HA -0.002 4.546 4.527 0.035 0.000 0.298 161 F C 2.442 178.225 175.800 -0.029 0.000 1.105 161 F CA 1.630 59.524 58.000 -0.177 0.000 1.239 161 F CB -0.767 38.015 39.000 -0.363 0.000 0.991 161 F HN 0.299 nan 8.300 nan 0.000 0.474 162 E N 0.077 120.290 120.200 0.022 0.000 2.085 162 E HA -0.219 4.149 4.350 0.031 0.000 0.194 162 E C 2.338 178.993 176.600 0.092 0.000 0.994 162 E CA 1.766 58.132 56.400 -0.057 0.000 0.801 162 E CB -0.346 29.306 29.700 -0.081 0.000 0.743 162 E HN 0.621 nan 8.360 nan 0.000 0.453 163 E N 0.650 120.905 120.200 0.091 0.000 2.077 163 E HA -0.135 4.233 4.350 0.031 0.000 0.193 163 E C 2.135 178.796 176.600 0.102 0.000 0.989 163 E CA 1.486 57.934 56.400 0.078 0.000 0.800 163 E CB -0.896 28.831 29.700 0.046 0.000 0.746 163 E HN 0.103 nan 8.360 nan 0.000 0.452 164 V N -0.506 119.496 119.914 0.146 0.000 2.453 164 V HA -0.145 3.993 4.120 0.031 0.000 0.247 164 V C 2.378 178.578 176.094 0.176 0.000 1.048 164 V CA 1.600 63.980 62.300 0.132 0.000 1.049 164 V CB -0.625 31.279 31.823 0.136 0.000 0.672 164 V HN 0.707 nan 8.190 nan 0.000 0.457 165 Y N 0.773 121.185 120.300 0.187 0.000 2.081 165 Y HA -0.276 4.294 4.550 0.033 0.000 0.280 165 Y C 2.241 178.248 175.900 0.178 0.000 1.163 165 Y CA 1.874 60.129 58.100 0.258 0.000 1.135 165 Y CB -0.273 38.280 38.460 0.155 0.000 0.970 165 Y HN 0.132 nan 8.280 nan 0.000 0.498 166 L N -0.114 121.243 121.223 0.223 0.000 2.012 166 L HA -0.265 4.093 4.340 0.031 0.000 0.210 166 L C 2.748 179.609 176.870 -0.015 0.000 1.073 166 L CA 1.956 56.852 54.840 0.093 0.000 0.748 166 L CB -0.585 41.540 42.059 0.110 0.000 0.891 166 L HN 0.174 nan 8.230 nan 0.000 0.431 167 R N -0.579 119.911 120.500 -0.017 0.000 2.096 167 R HA -0.145 4.214 4.340 0.031 0.000 0.235 167 R C 2.134 178.348 176.300 -0.143 0.000 1.127 167 R CA 1.927 57.992 56.100 -0.058 0.000 0.968 167 R CB -0.129 30.148 30.300 -0.038 0.000 0.861 167 R HN 0.279 nan 8.270 nan 0.000 0.440 168 T N -1.019 113.388 114.554 -0.246 0.000 2.894 168 T HA -0.040 4.328 4.350 0.031 0.000 0.258 168 T C 0.863 175.184 174.700 -0.632 0.000 1.043 168 T CA 1.129 62.919 62.100 -0.517 0.000 1.141 168 T CB -0.082 68.315 68.868 -0.785 0.000 0.873 168 T HN 0.340 nan 8.240 nan 0.000 0.449 169 Y N 1.273 121.413 120.300 -0.267 0.000 2.430 169 Y HA 0.260 4.828 4.550 0.030 0.000 0.248 169 Y C 1.111 176.893 175.900 -0.198 0.000 1.108 169 Y CA -0.962 56.958 58.100 -0.299 0.000 1.264 169 Y CB 0.164 38.268 38.460 -0.593 0.000 1.172 169 Y HN 0.213 nan 8.280 nan 0.000 0.520 170 Q N 0.788 120.560 119.800 -0.047 0.000 2.247 170 Q HA 0.268 4.626 4.340 0.031 0.000 0.288 170 Q C 1.107 177.110 176.000 0.006 0.000 1.079 170 Q CA 0.864 56.665 55.803 -0.003 0.000 0.932 170 Q CB 0.642 29.382 28.738 0.004 0.000 1.133 170 Q HN 0.501 nan 8.270 nan 0.000 0.377 171 G N 3.228 112.044 108.800 0.026 0.000 2.184 171 G HA2 -0.317 3.662 3.960 0.031 0.000 0.264 171 G HA3 -0.317 3.662 3.960 0.031 0.000 0.264 171 G C -0.046 174.868 174.900 0.024 0.000 0.975 171 G CA 0.398 45.514 45.100 0.027 0.000 0.642 171 G HN 0.610 nan 8.290 nan 0.000 0.536 172 K N 0.722 121.140 120.400 0.030 0.000 2.961 172 K HA 0.265 4.604 4.320 0.031 0.000 0.187 172 K C -1.491 175.144 176.600 0.059 0.000 1.110 172 K CA -1.193 55.119 56.287 0.041 0.000 0.968 172 K CB 1.880 34.402 32.500 0.036 0.000 1.287 172 K HN 0.184 nan 8.250 nan 0.000 0.578 173 P HA -0.172 nan 4.420 nan 0.000 0.217 173 P C 0.652 177.962 177.300 0.016 0.000 1.150 173 P CA 1.178 64.290 63.100 0.019 0.000 0.832 173 P CB 0.443 32.148 31.700 0.008 0.000 0.787 174 E N -0.193 120.020 120.200 0.021 0.000 2.153 174 E HA -0.127 4.242 4.350 0.031 0.000 0.194 174 E C 2.116 178.739 176.600 0.038 0.000 0.988 174 E CA 0.594 57.006 56.400 0.019 0.000 0.811 174 E CB -0.794 28.916 29.700 0.015 0.000 0.746 174 E HN 0.220 nan 8.360 nan 0.000 0.466 175 L N 0.881 122.147 121.223 0.071 0.000 2.056 175 L HA -0.137 4.222 4.340 0.031 0.000 0.207 175 L C 2.329 179.297 176.870 0.163 0.000 1.078 175 L CA 1.088 56.003 54.840 0.126 0.000 0.749 175 L CB -0.546 41.602 42.059 0.148 0.000 0.901 175 L HN 0.092 nan 8.230 nan 0.000 0.433 176 L N 0.449 121.732 121.223 0.099 0.000 2.012 176 L HA -0.198 4.161 4.340 0.031 0.000 0.210 176 L C 2.763 179.569 176.870 -0.106 0.000 1.073 176 L CA 2.858 57.580 54.840 -0.196 0.000 0.748 176 L CB -1.237 40.656 42.059 -0.276 0.000 0.891 176 L HN 0.315 nan 8.230 nan 0.000 0.431 177 K N -0.083 120.292 120.400 -0.041 0.000 2.032 177 K HA -0.178 4.160 4.320 0.031 0.000 0.209 177 K C 2.211 178.806 176.600 -0.008 0.000 1.048 177 K CA 1.978 58.249 56.287 -0.027 0.000 0.927 177 K CB -0.991 31.499 32.500 -0.016 0.000 0.712 177 K HN 0.582 nan 8.250 nan 0.000 0.441 178 R N 0.404 120.913 120.500 0.015 0.000 2.115 178 R HA -0.012 4.346 4.340 0.031 0.000 0.230 178 R C 0.353 176.676 176.300 0.038 0.000 1.111 178 R CA 0.877 56.994 56.100 0.028 0.000 0.976 178 R CB -0.251 30.072 30.300 0.039 0.000 0.870 178 R HN 0.500 nan 8.270 nan 0.000 0.445 182 T N 2.088 116.669 114.554 0.045 0.000 2.777 182 T HA -0.024 4.345 4.350 0.031 0.000 0.266 182 T C 1.918 176.658 174.700 0.067 0.000 1.040 182 T CA 1.008 63.140 62.100 0.054 0.000 1.141 182 T CB -0.124 68.780 68.868 0.060 0.000 0.868 182 T HN 0.048 nan 8.240 nan 0.000 0.444 183 L N 1.465 122.735 121.223 0.079 0.000 2.012 183 L HA -0.043 4.315 4.340 0.031 0.000 0.210 183 L C 2.473 179.400 176.870 0.095 0.000 1.073 183 L CA 1.512 56.415 54.840 0.106 0.000 0.748 183 L CB -0.861 41.275 42.059 0.129 0.000 0.891 183 L HN 0.065 nan 8.230 nan 0.000 0.431 184 V N -0.226 119.731 119.914 0.072 0.000 2.287 184 V HA -0.326 3.813 4.120 0.031 0.000 0.248 184 V C 2.656 178.792 176.094 0.071 0.000 1.053 184 V CA 1.923 64.264 62.300 0.068 0.000 1.027 184 V CB -0.744 31.105 31.823 0.044 0.000 0.646 184 V HN 0.533 nan 8.190 nan 0.000 0.447 185 E N -0.734 119.502 120.200 0.060 0.000 2.085 185 E HA -0.283 4.085 4.350 0.031 0.000 0.194 185 E C 2.105 178.741 176.600 0.060 0.000 0.994 185 E CA 1.504 57.938 56.400 0.056 0.000 0.801 185 E CB -0.395 29.333 29.700 0.046 0.000 0.743 185 E HN 0.840 nan 8.360 nan 0.000 0.453 186 E N -0.132 120.105 120.200 0.061 0.000 2.072 186 E HA -0.121 4.248 4.350 0.031 0.000 0.191 186 E C 2.338 178.979 176.600 0.068 0.000 0.985 186 E CA 1.228 57.660 56.400 0.054 0.000 0.801 186 E CB -0.203 29.522 29.700 0.041 0.000 0.750 186 E HN 0.206 nan 8.360 nan 0.000 0.452 187 V N 1.848 121.817 119.914 0.092 0.000 2.287 187 V HA -0.319 3.820 4.120 0.031 0.000 0.248 187 V C 2.136 178.325 176.094 0.158 0.000 1.053 187 V CA 1.939 64.330 62.300 0.153 0.000 1.027 187 V CB -0.457 31.486 31.823 0.200 0.000 0.646 187 V HN 0.215 nan 8.190 nan 0.000 0.447 188 K N -0.373 120.101 120.400 0.123 0.000 2.044 188 K HA -0.135 4.204 4.320 0.031 0.000 0.210 188 K C 1.052 177.710 176.600 0.096 0.000 1.049 188 K CA 1.029 57.384 56.287 0.114 0.000 0.927 188 K CB -0.404 32.148 32.500 0.088 0.000 0.713 188 K HN 0.333 nan 8.250 nan 0.000 0.443 192 R N 0.327 120.838 120.500 0.018 0.000 2.115 192 R HA 0.092 4.450 4.340 0.031 0.000 0.226 192 R C 2.029 178.253 176.300 -0.126 0.000 1.100 192 R CA 1.246 57.311 56.100 -0.059 0.000 0.980 192 R CB 0.206 30.495 30.300 -0.019 0.000 0.875 192 R HN 0.288 nan 8.270 nan 0.000 0.445 193 I N 0.703 121.213 120.570 -0.101 0.000 2.202 193 I HA -0.281 3.907 4.170 0.031 0.000 0.242 193 I C 2.099 178.090 176.117 -0.211 0.000 1.091 193 I CA 1.228 62.450 61.300 -0.131 0.000 1.368 193 I CB -0.155 37.786 38.000 -0.098 0.000 1.058 193 I HN 0.131 nan 8.210 nan 0.000 0.410 194 L N 0.656 121.752 121.223 -0.212 0.000 2.012 194 L HA -0.266 4.093 4.340 0.031 0.000 0.210 194 L C 2.640 179.196 176.870 -0.523 0.000 1.073 194 L CA 1.570 56.255 54.840 -0.258 0.000 0.748 194 L CB -0.606 41.444 42.059 -0.016 0.000 0.891 194 L HN 0.227 nan 8.230 nan 0.000 0.431 195 K N 0.674 120.575 120.400 -0.832 0.000 2.032 195 K HA -0.266 4.072 4.320 0.031 0.000 0.209 195 K C 2.274 178.504 176.600 -0.617 0.000 1.048 195 K CA 1.750 57.252 56.287 -1.309 0.000 0.927 195 K CB -0.066 31.861 32.500 -0.956 0.000 0.712 195 K HN 0.089 nan 8.250 nan 0.000 0.441 196 K N 0.016 120.189 120.400 -0.377 0.000 2.097 196 K HA -0.050 4.289 4.320 0.031 0.000 0.205 196 K C 0.924 177.393 176.600 -0.218 0.000 1.050 196 K CA 1.103 57.248 56.287 -0.237 0.000 0.938 196 K CB -0.207 32.193 32.500 -0.166 0.000 0.718 196 K HN 0.295 nan 8.250 nan 0.000 0.442 200 K N 0.000 120.372 120.400 -0.047 0.000 2.780 200 K HA 0.000 4.338 4.320 0.031 0.000 0.191 200 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 200 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543