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 3ikb_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXTSLEEITK AIXADSQNKV FTEKNIEPLF AAPKTARINI VGQAPGIKAQ DATA SEQUENCE ESRLYWNDKS GDRLREWXGV DYDTFYHSGY FAVIPXDFYY PGKGKSGDLP DATA SEQUENCE PRKGFAQKWH QPILDLLPDI QLTILIGNYA QKYYLHQKSS VKLTDTVAHY DATA SEQUENCE KKYLPDYFPL VHPSPRNQIW XSRHPWFEAQ VVPDLKKIIQ QIIQSS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.628 177.584 0.073 0.000 1.274 0 A CA 0.000 52.070 52.037 0.055 0.000 0.836 0 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 S N 0.000 115.742 115.700 0.070 0.000 2.588 3 S HA 0.670 5.140 4.470 -0.000 0.000 0.275 3 S C 0.903 175.561 174.600 0.096 0.000 1.130 3 S CA -0.889 57.354 58.200 0.073 0.000 0.855 3 S CB 1.181 64.416 63.200 0.059 0.000 1.116 3 S HN 0.118 nan 8.310 nan 0.000 0.472 4 L N 0.559 121.848 121.223 0.111 0.000 2.083 4 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 4 L C 2.836 179.802 176.870 0.160 0.000 1.083 4 L CA 1.834 56.778 54.840 0.175 0.000 0.752 4 L CB -0.557 41.620 42.059 0.196 0.000 0.899 4 L HN 0.871 nan 8.230 nan 0.000 0.433 5 E N 0.968 121.226 120.200 0.096 0.000 2.058 5 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 5 E C 1.958 178.603 176.600 0.073 0.000 0.997 5 E CA 1.682 58.124 56.400 0.070 0.000 0.801 5 E CB -0.024 29.702 29.700 0.044 0.000 0.746 5 E HN 0.424 nan 8.360 nan 0.000 0.450 6 E N -0.344 119.900 120.200 0.075 0.000 2.110 6 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 6 E C 2.216 178.864 176.600 0.080 0.000 0.988 6 E CA 1.262 57.706 56.400 0.073 0.000 0.804 6 E CB -0.158 29.587 29.700 0.074 0.000 0.745 6 E HN 0.363 nan 8.360 nan 0.000 0.458 7 I N 0.682 121.312 120.570 0.099 0.000 2.252 7 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 7 I C 2.290 178.409 176.117 0.003 0.000 1.102 7 I CA 1.037 62.387 61.300 0.083 0.000 1.385 7 I CB -0.364 37.702 38.000 0.109 0.000 1.064 7 I HN 0.102 nan 8.210 nan 0.000 0.414 8 T N 0.902 115.519 114.554 0.104 0.000 2.684 8 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 8 T C 1.961 176.672 174.700 0.018 0.000 1.036 8 T CA 1.179 63.343 62.100 0.107 0.000 1.148 8 T CB -0.135 68.807 68.868 0.123 0.000 0.863 8 T HN 0.173 nan 8.240 nan 0.000 0.436 9 K N 1.403 121.820 120.400 0.027 0.000 2.063 9 K HA 0.061 4.381 4.320 -0.000 0.000 0.208 9 K C 2.579 179.183 176.600 0.007 0.000 1.048 9 K CA 1.333 57.636 56.287 0.027 0.000 0.928 9 K CB -0.788 31.736 32.500 0.041 0.000 0.713 9 K HN 0.397 nan 8.250 nan 0.000 0.442 10 A N 1.455 124.265 122.820 -0.017 0.000 1.898 10 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 10 A C 1.589 179.061 177.584 -0.187 0.000 1.181 10 A CA 0.555 52.596 52.037 0.007 0.000 0.620 10 A CB -0.410 18.680 19.000 0.150 0.000 0.819 10 A HN 0.162 nan 8.150 nan 0.000 0.442 14 D N 1.160 121.653 120.400 0.155 0.000 2.458 14 D HA 0.338 4.978 4.640 -0.000 0.000 0.243 14 D C 1.669 178.058 176.300 0.149 0.000 1.146 14 D CA 1.006 55.129 54.000 0.204 0.000 0.877 14 D CB 1.121 42.132 40.800 0.353 0.000 1.176 14 D HN 0.361 nan 8.370 nan 0.000 0.461 15 S N 2.794 118.563 115.700 0.115 0.000 2.420 15 S HA -0.331 4.139 4.470 -0.000 0.000 0.237 15 S C 1.771 176.419 174.600 0.081 0.000 1.023 15 S CA 1.250 59.498 58.200 0.079 0.000 0.991 15 S CB -0.306 62.927 63.200 0.056 0.000 0.792 15 S HN 0.717 nan 8.310 nan 0.000 0.488 16 Q N 1.751 121.624 119.800 0.121 0.000 2.181 16 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 16 Q C 0.780 176.853 176.000 0.122 0.000 0.980 16 Q CA 1.825 57.708 55.803 0.132 0.000 0.862 16 Q CB -0.272 28.592 28.738 0.210 0.000 0.905 16 Q HN 0.880 nan 8.270 nan 0.000 0.429 17 N N -0.576 118.199 118.700 0.125 0.000 2.204 17 N HA 0.031 4.771 4.740 -0.000 0.000 0.219 17 N C 0.680 176.240 175.510 0.083 0.000 1.151 17 N CA 0.085 53.183 53.050 0.080 0.000 0.867 17 N CB 0.501 38.972 38.487 -0.027 0.000 1.043 17 N HN 0.179 nan 8.380 nan 0.000 0.516 18 K N 0.394 120.822 120.400 0.047 0.000 2.103 18 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 18 K C 1.324 177.909 176.600 -0.026 0.000 1.048 18 K CA 1.250 57.552 56.287 0.025 0.000 0.930 18 K CB -0.504 32.005 32.500 0.015 0.000 0.716 18 K HN -0.078 nan 8.250 nan 0.000 0.444 19 V N 0.589 120.429 119.914 -0.124 0.000 2.407 19 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 19 V C 2.021 177.948 176.094 -0.278 0.000 1.055 19 V CA 1.712 63.864 62.300 -0.246 0.000 1.049 19 V CB -0.690 30.901 31.823 -0.386 0.000 0.662 19 V HN 0.236 nan 8.190 nan 0.000 0.455 20 F N 0.547 120.432 119.950 -0.107 0.000 2.113 20 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 20 F C 2.646 178.461 175.800 0.025 0.000 1.103 20 F CA 1.875 59.842 58.000 -0.054 0.000 1.248 20 F CB -1.458 37.419 39.000 -0.204 0.000 0.999 20 F HN 0.033 nan 8.300 nan 0.000 0.475 21 T N -0.412 114.265 114.554 0.205 0.000 2.684 21 T HA -0.174 4.175 4.350 -0.000 0.000 0.267 21 T C 1.749 176.505 174.700 0.093 0.000 1.036 21 T CA 1.553 63.744 62.100 0.153 0.000 1.148 21 T CB -0.252 68.691 68.868 0.124 0.000 0.863 21 T HN 0.136 nan 8.240 nan 0.000 0.436 22 E N 1.076 121.306 120.200 0.051 0.000 2.268 22 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 22 E C 1.644 178.258 176.600 0.024 0.000 0.995 22 E CA 0.800 57.215 56.400 0.025 0.000 0.836 22 E CB -0.081 29.617 29.700 -0.003 0.000 0.763 22 E HN 0.470 nan 8.360 nan 0.000 0.491 23 K N 0.405 120.827 120.400 0.036 0.000 2.410 23 K HA 0.056 4.375 4.320 -0.000 0.000 0.200 23 K C 0.110 176.756 176.600 0.076 0.000 1.023 23 K CA -0.114 56.199 56.287 0.042 0.000 1.149 23 K CB 0.193 32.712 32.500 0.031 0.000 0.859 23 K HN -0.071 nan 8.250 nan 0.000 0.514 24 N N 0.876 119.628 118.700 0.087 0.000 2.829 24 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 24 N C -1.016 174.561 175.510 0.111 0.000 1.090 24 N CA 0.565 53.665 53.050 0.084 0.000 0.781 24 N CB -1.218 37.300 38.487 0.053 0.000 1.124 24 N HN 0.201 nan 8.380 nan 0.000 0.559 25 I N 0.839 121.518 120.570 0.182 0.000 2.359 25 I HA 0.244 4.414 4.170 -0.000 0.000 0.294 25 I C 0.595 176.872 176.117 0.268 0.000 0.987 25 I CA -0.577 60.860 61.300 0.228 0.000 1.225 25 I CB 1.378 39.602 38.000 0.372 0.000 1.366 25 I HN 0.048 nan 8.210 nan 0.000 0.466 26 E N 6.917 127.200 120.200 0.137 0.000 2.227 26 E HA 0.382 4.732 4.350 -0.000 0.000 0.268 26 E C -2.346 174.160 176.600 -0.158 0.000 0.990 26 E CA -1.892 54.548 56.400 0.066 0.000 0.856 26 E CB 0.998 30.685 29.700 -0.022 0.000 1.159 26 E HN 0.328 nan 8.360 nan 0.000 0.401 27 P HA 0.018 nan 4.420 nan 0.000 0.269 27 P C -0.964 176.150 177.300 -0.310 0.000 1.209 27 P CA -0.269 62.460 63.100 -0.619 0.000 0.776 27 P CB 0.593 32.273 31.700 -0.033 0.000 0.876 28 L N 5.680 126.742 121.223 -0.267 0.000 2.280 28 L HA 0.606 4.946 4.340 -0.000 0.000 0.287 28 L C -0.857 175.957 176.870 -0.095 0.000 1.023 28 L CA -0.492 54.205 54.840 -0.238 0.000 0.819 28 L CB -0.180 41.706 42.059 -0.287 0.000 1.212 28 L HN 0.360 nan 8.230 nan 0.000 0.420 29 F N 3.219 122.993 119.950 -0.294 0.000 2.654 29 F HA 0.893 5.420 4.527 -0.000 0.000 0.308 29 F C -1.103 174.614 175.800 -0.139 0.000 1.108 29 F CA -1.048 56.745 58.000 -0.345 0.000 0.957 29 F CB 1.203 39.568 39.000 -1.058 0.000 1.309 29 F HN 0.550 nan 8.300 nan 0.000 0.446 30 A N 1.692 124.581 122.820 0.116 0.000 2.285 30 A HA 0.842 5.162 4.320 -0.000 0.000 0.310 30 A C -0.500 177.152 177.584 0.113 0.000 1.266 30 A CA -0.177 51.894 52.037 0.056 0.000 0.832 30 A CB 0.572 19.632 19.000 0.100 0.000 1.163 30 A HN 1.847 nan 8.150 nan 0.000 0.499 31 A N 4.322 127.210 122.820 0.114 0.000 3.308 31 A HA 0.627 4.947 4.320 -0.000 0.000 0.275 31 A C -2.647 174.981 177.584 0.072 0.000 0.950 31 A CA -1.133 50.983 52.037 0.133 0.000 0.987 31 A CB -0.089 19.065 19.000 0.256 0.000 1.146 31 A HN 0.566 nan 8.150 nan 0.000 0.488 32 P HA 0.034 nan 4.420 nan 0.000 0.264 32 P C 0.697 178.008 177.300 0.018 0.000 1.193 32 P CA 0.038 63.145 63.100 0.011 0.000 0.763 32 P CB 0.924 32.615 31.700 -0.016 0.000 0.810 33 K N 1.388 121.800 120.400 0.020 0.000 2.280 33 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 33 K C 1.020 177.634 176.600 0.023 0.000 1.047 33 K CA 1.617 57.920 56.287 0.026 0.000 0.942 33 K CB -0.964 31.551 32.500 0.026 0.000 0.739 33 K HN 0.435 nan 8.250 nan 0.000 0.457 34 T N -1.507 113.058 114.554 0.018 0.000 3.148 34 T HA 0.308 4.657 4.350 -0.000 0.000 0.253 34 T C 0.820 175.567 174.700 0.079 0.000 1.134 34 T CA -0.128 61.999 62.100 0.046 0.000 1.051 34 T CB -0.030 68.848 68.868 0.016 0.000 0.959 34 T HN 0.332 nan 8.240 nan 0.000 0.525 35 A N 1.608 124.445 122.820 0.028 0.000 2.546 35 A HA 0.371 4.691 4.320 -0.000 0.000 0.243 35 A C 1.247 178.809 177.584 -0.037 0.000 1.063 35 A CA -0.355 51.679 52.037 -0.006 0.000 0.757 35 A CB 0.149 19.135 19.000 -0.023 0.000 0.991 35 A HN 0.551 nan 8.150 nan 0.000 0.503 36 R N 1.336 121.765 120.500 -0.117 0.000 2.344 36 R HA 0.322 4.662 4.340 -0.000 0.000 0.209 36 R C -0.573 175.597 176.300 -0.217 0.000 0.886 36 R CA 0.320 56.310 56.100 -0.183 0.000 1.040 36 R CB 0.401 30.524 30.300 -0.295 0.000 1.114 36 R HN 0.711 nan 8.270 nan 0.000 0.547 37 I N 1.223 121.622 120.570 -0.285 0.000 2.466 37 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 37 I C -1.014 175.050 176.117 -0.089 0.000 1.026 37 I CA -1.074 60.102 61.300 -0.205 0.000 1.078 37 I CB 2.019 39.835 38.000 -0.307 0.000 1.249 37 I HN -0.117 nan 8.210 nan 0.000 0.429 38 N N 7.269 125.952 118.700 -0.028 0.000 2.408 38 N HA 0.510 5.250 4.740 -0.000 0.000 0.280 38 N C -1.182 174.355 175.510 0.044 0.000 1.002 38 N CA -0.332 52.722 53.050 0.006 0.000 0.907 38 N CB 1.139 39.617 38.487 -0.015 0.000 1.161 38 N HN 0.459 nan 8.380 nan 0.000 0.488 39 I N 3.200 123.817 120.570 0.079 0.000 2.312 39 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 39 I C -0.451 175.744 176.117 0.131 0.000 1.008 39 I CA -0.993 60.372 61.300 0.108 0.000 1.226 39 I CB 1.366 39.443 38.000 0.128 0.000 1.371 39 I HN 0.144 nan 8.210 nan 0.000 0.468 40 V N 6.418 126.407 119.914 0.125 0.000 2.311 40 V HA 0.542 4.662 4.120 -0.000 0.000 0.275 40 V C 0.718 176.949 176.094 0.228 0.000 1.022 40 V CA -0.267 62.132 62.300 0.165 0.000 0.830 40 V CB 0.818 32.722 31.823 0.135 0.000 1.012 40 V HN 0.930 nan 8.190 nan 0.000 0.452 41 G N 2.729 111.680 108.800 0.251 0.000 2.990 41 G HA2 0.368 4.328 3.960 -0.000 0.000 0.208 41 G HA3 0.368 4.328 3.960 -0.000 0.000 0.208 41 G C 0.284 175.334 174.900 0.250 0.000 1.334 41 G CA -0.008 45.262 45.100 0.285 0.000 1.024 41 G HN 0.522 nan 8.290 nan 0.000 0.574 42 Q N -1.356 118.595 119.800 0.251 0.000 1.967 42 Q HA 0.499 4.839 4.340 -0.000 0.000 0.196 42 Q C 0.603 176.646 176.000 0.072 0.000 0.978 42 Q CA 1.227 57.140 55.803 0.183 0.000 0.833 42 Q CB 0.202 29.059 28.738 0.199 0.000 0.898 42 Q HN 0.838 nan 8.270 nan 0.000 0.446 43 A N 0.368 123.220 122.820 0.053 0.000 2.583 43 A HA 0.487 4.807 4.320 -0.000 0.000 0.292 43 A C -2.794 174.885 177.584 0.159 0.000 1.045 43 A CA -1.162 50.928 52.037 0.088 0.000 0.672 43 A CB 0.794 19.807 19.000 0.022 0.000 1.283 43 A HN 0.274 nan 8.150 nan 0.000 0.419 44 P HA 0.441 nan 4.420 nan 0.000 0.274 44 P C 0.458 177.848 177.300 0.149 0.000 1.231 44 P CA 0.437 63.661 63.100 0.208 0.000 0.790 44 P CB 1.050 32.807 31.700 0.096 0.000 0.951 45 G N 0.717 109.525 108.800 0.014 0.000 2.532 45 G HA2 0.313 4.273 3.960 -0.000 0.000 0.291 45 G HA3 0.313 4.273 3.960 -0.000 0.000 0.291 45 G C 1.110 175.766 174.900 -0.407 0.000 1.349 45 G CA -0.855 44.176 45.100 -0.114 0.000 1.038 45 G HN 0.392 nan 8.290 nan 0.000 0.518 46 I N -0.346 119.786 120.570 -0.730 0.000 2.163 46 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 46 I C 2.754 178.690 176.117 -0.301 0.000 1.085 46 I CA 1.353 62.275 61.300 -0.629 0.000 1.347 46 I CB -0.070 37.618 38.000 -0.520 0.000 1.044 46 I HN 0.437 nan 8.210 nan 0.000 0.408 47 K N 0.657 120.919 120.400 -0.230 0.000 2.148 47 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 47 K C 2.230 178.736 176.600 -0.157 0.000 1.050 47 K CA 1.313 57.505 56.287 -0.158 0.000 0.942 47 K CB -0.185 32.243 32.500 -0.121 0.000 0.724 47 K HN 0.314 nan 8.250 nan 0.000 0.446 48 A N 1.500 124.214 122.820 -0.178 0.000 1.929 48 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 48 A C 2.137 179.578 177.584 -0.238 0.000 1.176 48 A CA 1.186 53.090 52.037 -0.221 0.000 0.628 48 A CB -0.444 18.409 19.000 -0.244 0.000 0.816 48 A HN 0.346 nan 8.150 nan 0.000 0.444 49 Q N -0.643 119.048 119.800 -0.183 0.000 2.152 49 Q HA -0.284 4.055 4.340 -0.000 0.000 0.206 49 Q C 1.899 177.830 176.000 -0.115 0.000 0.985 49 Q CA 2.139 57.867 55.803 -0.125 0.000 0.863 49 Q CB -0.103 28.605 28.738 -0.050 0.000 0.904 49 Q HN 0.662 nan 8.270 nan 0.000 0.422 50 E N -0.230 119.899 120.200 -0.119 0.000 2.086 50 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 50 E C 1.940 178.477 176.600 -0.105 0.000 0.975 50 E CA 1.386 57.729 56.400 -0.094 0.000 0.813 50 E CB 0.002 29.651 29.700 -0.085 0.000 0.768 50 E HN 0.444 nan 8.360 nan 0.000 0.457 51 S N -0.187 115.437 115.700 -0.127 0.000 2.489 51 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 51 S C 0.522 175.034 174.600 -0.146 0.000 0.995 51 S CA 0.281 58.407 58.200 -0.123 0.000 0.934 51 S CB -0.096 63.033 63.200 -0.118 0.000 0.771 51 S HN 0.219 nan 8.310 nan 0.000 0.522 52 R N 0.197 120.581 120.500 -0.194 0.000 3.651 52 R HA -0.098 4.242 4.340 -0.000 0.000 0.292 52 R C -0.954 175.197 176.300 -0.249 0.000 1.161 52 R CA 0.610 56.569 56.100 -0.235 0.000 0.787 52 R CB -2.986 27.208 30.300 -0.177 0.000 1.249 52 R HN 0.569 nan 8.270 nan 0.000 0.476 53 L N 0.086 121.143 121.223 -0.275 0.000 2.422 53 L HA 0.524 4.863 4.340 -0.000 0.000 0.264 53 L C -0.265 176.472 176.870 -0.222 0.000 0.984 53 L CA -1.111 53.627 54.840 -0.170 0.000 0.819 53 L CB 1.765 43.770 42.059 -0.089 0.000 1.330 53 L HN -0.174 nan 8.230 nan 0.000 0.410 54 Y N -0.033 120.347 120.300 0.132 0.000 2.376 54 Y HA 0.252 4.802 4.550 -0.000 0.000 0.325 54 Y C -0.197 175.853 175.900 0.251 0.000 1.199 54 Y CA -0.200 57.922 58.100 0.037 0.000 1.206 54 Y CB 0.976 39.448 38.460 0.020 0.000 1.229 54 Y HN 0.587 nan 8.280 nan 0.000 0.480 55 W N -0.153 121.325 121.300 0.297 0.000 3.904 55 W HA -0.310 4.349 4.660 -0.000 0.000 0.312 55 W C 0.387 176.966 176.519 0.100 0.000 1.159 55 W CA 0.417 57.826 57.345 0.106 0.000 0.704 55 W CB -1.394 28.023 29.460 -0.072 0.000 2.209 55 W HN 0.451 nan 8.180 nan 0.000 1.468 56 N N 1.977 120.843 118.700 0.276 0.000 3.303 56 N HA 0.230 4.970 4.740 -0.000 0.000 0.304 56 N C -0.426 175.156 175.510 0.120 0.000 1.302 56 N CA 0.971 54.143 53.050 0.202 0.000 1.213 56 N CB -0.213 38.312 38.487 0.063 0.000 1.481 56 N HN 0.354 nan 8.380 nan 0.000 0.546 57 D N -1.948 118.530 120.400 0.129 0.000 2.738 57 D HA 0.173 4.813 4.640 -0.000 0.000 0.308 57 D C 0.431 176.767 176.300 0.060 0.000 1.311 57 D CA -0.596 53.445 54.000 0.068 0.000 0.799 57 D CB 0.631 41.453 40.800 0.037 0.000 1.332 57 D HN -0.247 nan 8.370 nan 0.000 0.441 58 K N -0.020 120.396 120.400 0.027 0.000 2.097 58 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 58 K C 1.920 178.514 176.600 -0.010 0.000 1.049 58 K CA 1.796 58.084 56.287 0.002 0.000 0.933 58 K CB -0.588 31.910 32.500 -0.004 0.000 0.717 58 K HN 0.564 nan 8.250 nan 0.000 0.442 59 S N 0.316 116.038 115.700 0.037 0.000 2.368 59 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 59 S C 2.245 176.879 174.600 0.056 0.000 1.030 59 S CA 1.504 59.741 58.200 0.062 0.000 0.999 59 S CB -0.585 62.721 63.200 0.176 0.000 0.844 59 S HN 0.335 nan 8.310 nan 0.000 0.459 60 G N 1.197 110.113 108.800 0.194 0.000 2.422 60 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 60 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 60 G C 1.170 175.925 174.900 -0.241 0.000 1.140 60 G CA 0.910 46.040 45.100 0.050 0.000 0.775 60 G HN 0.532 nan 8.290 nan 0.000 0.545 61 D N 0.359 120.682 120.400 -0.129 0.000 2.117 61 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 61 D C 2.476 178.620 176.300 -0.260 0.000 0.987 61 D CA 0.869 54.779 54.000 -0.149 0.000 0.829 61 D CB -0.122 40.639 40.800 -0.065 0.000 0.961 61 D HN 0.261 nan 8.370 nan 0.000 0.460 62 R N 0.782 121.086 120.500 -0.327 0.000 2.075 62 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 62 R C 2.377 178.131 176.300 -0.910 0.000 1.126 62 R CA 0.681 56.456 56.100 -0.541 0.000 0.963 62 R CB -0.769 29.201 30.300 -0.551 0.000 0.858 62 R HN 0.165 nan 8.270 nan 0.000 0.435 63 L N 0.331 121.036 121.223 -0.864 0.000 2.012 63 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 63 L C 2.338 178.883 176.870 -0.541 0.000 1.073 63 L CA 1.826 56.170 54.840 -0.827 0.000 0.748 63 L CB -0.238 41.263 42.059 -0.931 0.000 0.891 63 L HN 0.291 nan 8.230 nan 0.000 0.431 64 R N -0.385 119.788 120.500 -0.544 0.000 2.096 64 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 64 R C 2.074 178.249 176.300 -0.208 0.000 1.127 64 R CA 1.653 57.508 56.100 -0.407 0.000 0.968 64 R CB -0.277 29.760 30.300 -0.438 0.000 0.861 64 R HN 0.526 nan 8.270 nan 0.000 0.440 65 E N -0.287 119.797 120.200 -0.194 0.000 2.049 65 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 65 E C 0.392 177.038 176.600 0.077 0.000 1.007 65 E CA 0.832 57.195 56.400 -0.061 0.000 0.809 65 E CB -0.139 29.524 29.700 -0.062 0.000 0.749 65 E HN 0.172 nan 8.360 nan 0.000 0.450 69 V N -1.131 118.784 119.914 0.001 0.000 2.735 69 V HA 0.823 4.943 4.120 -0.000 0.000 0.310 69 V C -0.215 175.871 176.094 -0.014 0.000 1.061 69 V CA -0.959 61.352 62.300 0.019 0.000 0.913 69 V CB 1.882 33.721 31.823 0.027 0.000 1.005 69 V HN 0.233 nan 8.190 nan 0.000 0.428 70 D N 2.552 122.976 120.400 0.039 0.000 2.398 70 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 70 D C 0.888 177.243 176.300 0.091 0.000 1.227 70 D CA -0.178 53.862 54.000 0.066 0.000 0.980 70 D CB 0.477 41.335 40.800 0.097 0.000 1.106 70 D HN 0.620 nan 8.370 nan 0.000 0.493 71 Y N -0.370 119.943 120.300 0.023 0.000 2.145 71 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 71 Y C 1.964 177.958 175.900 0.157 0.000 1.145 71 Y CA 2.370 60.526 58.100 0.093 0.000 1.148 71 Y CB -0.166 38.354 38.460 0.100 0.000 0.981 71 Y HN 0.514 nan 8.280 nan 0.000 0.507 72 D N -1.085 119.515 120.400 0.333 0.000 2.097 72 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 72 D C 2.015 178.410 176.300 0.158 0.000 0.989 72 D CA 2.078 56.265 54.000 0.312 0.000 0.827 72 D CB -0.314 40.672 40.800 0.310 0.000 0.966 72 D HN 0.364 nan 8.370 nan 0.000 0.456 73 T N -0.351 114.283 114.554 0.134 0.000 2.708 73 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 73 T C 1.704 176.432 174.700 0.047 0.000 1.037 73 T CA 1.134 63.310 62.100 0.127 0.000 1.146 73 T CB -0.667 68.303 68.868 0.169 0.000 0.865 73 T HN 0.212 nan 8.240 nan 0.000 0.435 74 F N 0.611 120.368 119.950 -0.321 0.000 2.095 74 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 74 F C 1.873 177.287 175.800 -0.644 0.000 1.104 74 F CA 1.372 58.945 58.000 -0.711 0.000 1.232 74 F CB -0.249 38.166 39.000 -0.974 0.000 0.987 74 F HN 0.170 nan 8.300 nan 0.000 0.475 75 Y N -1.826 118.276 120.300 -0.330 0.000 2.490 75 Y HA 0.028 4.577 4.550 -0.000 0.000 0.285 75 Y C 1.793 177.451 175.900 -0.404 0.000 1.117 75 Y CA 1.451 59.251 58.100 -0.500 0.000 1.262 75 Y CB -0.329 37.654 38.460 -0.794 0.000 1.043 75 Y HN 0.209 nan 8.280 nan 0.000 0.553 76 H N -2.966 116.154 119.070 0.083 0.000 3.170 76 H HA 0.115 4.671 4.556 -0.000 0.000 0.264 76 H C 2.060 177.362 175.328 -0.044 0.000 1.113 76 H CA 0.584 56.655 56.048 0.038 0.000 1.194 76 H CB 0.373 30.177 29.762 0.070 0.000 1.553 76 H HN 0.129 nan 8.280 nan 0.000 0.538 77 S N 0.163 115.868 115.700 0.009 0.000 2.453 77 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 77 S C 2.083 176.398 174.600 -0.475 0.000 1.005 77 S CA 0.649 58.741 58.200 -0.180 0.000 0.949 77 S CB -0.234 62.921 63.200 -0.075 0.000 0.774 77 S HN 0.627 nan 8.310 nan 0.000 0.510 78 G N 0.115 108.756 108.800 -0.265 0.000 2.162 78 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 78 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 78 G C 0.299 175.043 174.900 -0.259 0.000 0.976 78 G CA 0.585 45.530 45.100 -0.257 0.000 0.655 78 G HN 0.581 nan 8.290 nan 0.000 0.533 79 Y N -0.792 119.440 120.300 -0.114 0.000 2.500 79 Y HA 0.504 5.054 4.550 -0.000 0.000 0.270 79 Y C 1.042 176.582 175.900 -0.601 0.000 1.134 79 Y CA -0.963 56.926 58.100 -0.351 0.000 1.293 79 Y CB 0.132 38.310 38.460 -0.470 0.000 1.063 79 Y HN 0.257 nan 8.280 nan 0.000 0.534 80 F N 0.062 119.931 119.950 -0.134 0.000 2.449 80 F HA 0.678 5.205 4.527 -0.000 0.000 0.342 80 F C 0.297 175.961 175.800 -0.228 0.000 1.127 80 F CA -1.442 56.402 58.000 -0.260 0.000 0.975 80 F CB 1.009 39.646 39.000 -0.605 0.000 1.146 80 F HN -0.210 nan 8.300 nan 0.000 0.444 81 A N 2.551 125.371 122.820 -0.000 0.000 2.295 81 A HA 0.864 5.184 4.320 -0.000 0.000 0.318 81 A C -1.042 176.566 177.584 0.039 0.000 1.134 81 A CA -0.638 51.409 52.037 0.016 0.000 0.827 81 A CB 1.143 20.154 19.000 0.017 0.000 1.136 81 A HN 0.549 nan 8.150 nan 0.000 0.493 82 V N 2.586 122.538 119.914 0.063 0.000 2.419 82 V HA 0.355 4.475 4.120 -0.000 0.000 0.287 82 V C -0.780 175.316 176.094 0.003 0.000 1.017 82 V CA 0.154 62.498 62.300 0.073 0.000 0.844 82 V CB 0.779 32.709 31.823 0.178 0.000 1.011 82 V HN 0.699 nan 8.190 nan 0.000 0.429 83 I N 7.122 127.687 120.570 -0.008 0.000 2.698 83 I HA 0.334 4.504 4.170 -0.000 0.000 0.276 83 I C -2.404 173.786 176.117 0.123 0.000 1.166 83 I CA -1.527 59.772 61.300 -0.002 0.000 1.101 83 I CB 1.947 39.894 38.000 -0.087 0.000 1.305 83 I HN 0.433 nan 8.210 nan 0.000 0.526 87 F N 1.150 120.857 119.950 -0.404 0.000 2.727 87 F HA 0.315 4.842 4.527 0.000 0.000 0.302 87 F C 0.183 175.706 175.800 -0.462 0.000 1.097 87 F CA 0.017 57.909 58.000 -0.179 0.000 1.330 87 F CB -0.416 38.571 39.000 -0.022 0.000 1.084 87 F HN 0.185 nan 8.300 nan 0.000 0.578 88 Y N -2.171 117.968 120.300 -0.268 0.000 2.598 88 Y HA 0.357 4.907 4.550 0.000 0.000 0.340 88 Y C -0.405 175.385 175.900 -0.184 0.000 1.038 88 Y CA -2.057 55.793 58.100 -0.418 0.000 1.100 88 Y CB 0.772 38.541 38.460 -1.152 0.000 1.281 88 Y HN -0.142 nan 8.280 nan 0.000 0.488 89 Y N 4.375 124.679 120.300 0.007 0.000 2.531 89 Y HA 0.303 4.853 4.550 0.000 0.000 0.347 89 Y C -2.120 173.878 175.900 0.164 0.000 1.024 89 Y CA -3.126 55.020 58.100 0.077 0.000 1.306 89 Y CB 0.953 39.474 38.460 0.101 0.000 1.149 89 Y HN 0.376 nan 8.280 nan 0.000 0.527 90 P HA 0.168 nan 4.420 nan 0.000 0.233 90 P C 0.038 177.059 177.300 -0.465 0.000 1.167 90 P CA 1.440 64.390 63.100 -0.251 0.000 0.770 90 P CB 0.131 31.717 31.700 -0.191 0.000 0.837 91 G N -0.754 107.364 108.800 -1.136 0.000 2.498 91 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.651 91 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.651 91 G C -1.379 173.284 174.900 -0.395 0.000 1.284 91 G CA -0.940 43.651 45.100 -0.849 0.000 0.950 91 G HN 0.200 nan 8.290 nan 0.000 0.511 92 K N 0.107 120.449 120.400 -0.097 0.000 2.235 92 K HA 0.639 4.959 4.320 -0.000 0.000 0.266 92 K C 1.017 177.614 176.600 -0.004 0.000 0.980 92 K CA 0.204 56.510 56.287 0.032 0.000 0.849 92 K CB 0.992 33.559 32.500 0.111 0.000 1.098 92 K HN 1.001 nan 8.250 nan 0.000 0.445 93 G N 1.929 110.731 108.800 0.003 0.000 2.695 93 G HA2 0.122 4.082 3.960 -0.000 0.000 0.213 93 G HA3 0.122 4.082 3.960 -0.000 0.000 0.213 93 G C 0.181 175.089 174.900 0.013 0.000 1.406 93 G CA -0.212 44.888 45.100 0.001 0.000 1.049 93 G HN 0.518 nan 8.290 nan 0.000 0.573 94 K N -0.762 119.647 120.400 0.013 0.000 2.244 94 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 94 K C 2.492 179.103 176.600 0.019 0.000 1.052 94 K CA 0.642 56.938 56.287 0.015 0.000 0.980 94 K CB 0.297 32.804 32.500 0.013 0.000 0.838 94 K HN 0.290 nan 8.250 nan 0.000 0.481 95 S N -0.561 115.152 115.700 0.021 0.000 2.468 95 S HA 0.193 4.663 4.470 -0.000 0.000 0.226 95 S C 0.815 175.429 174.600 0.023 0.000 1.051 95 S CA 0.669 58.882 58.200 0.022 0.000 0.943 95 S CB 0.422 63.636 63.200 0.024 0.000 0.810 95 S HN 0.437 nan 8.310 nan 0.000 0.509 96 G N 0.126 108.943 108.800 0.028 0.000 2.772 96 G HA2 0.399 4.359 3.960 -0.000 0.000 0.284 96 G HA3 0.399 4.359 3.960 -0.000 0.000 0.284 96 G C -1.986 172.940 174.900 0.043 0.000 1.217 96 G CA -0.596 44.523 45.100 0.032 0.000 0.831 96 G HN 0.152 nan 8.290 nan 0.000 0.523 97 D N 0.593 121.027 120.400 0.056 0.000 2.399 97 D HA 0.329 4.969 4.640 -0.000 0.000 0.241 97 D C 0.809 177.108 176.300 -0.002 0.000 1.133 97 D CA 0.025 54.063 54.000 0.064 0.000 0.890 97 D CB 1.037 41.905 40.800 0.114 0.000 1.201 97 D HN 0.234 nan 8.370 nan 0.000 0.432 98 L N 3.093 124.282 121.223 -0.056 0.000 2.506 98 L HA 0.098 4.438 4.340 -0.000 0.000 0.281 98 L C -1.618 175.181 176.870 -0.118 0.000 1.228 98 L CA -1.113 53.678 54.840 -0.081 0.000 0.850 98 L CB -0.048 41.941 42.059 -0.117 0.000 1.110 98 L HN 0.229 nan 8.230 nan 0.000 0.496 99 P HA 0.192 nan 4.420 nan 0.000 0.274 99 P C -2.596 174.495 177.300 -0.349 0.000 1.246 99 P CA -1.558 61.342 63.100 -0.333 0.000 0.795 99 P CB -0.355 31.169 31.700 -0.294 0.000 1.006 100 P HA 0.081 nan 4.420 nan 0.000 0.265 100 P C -0.003 177.161 177.300 -0.227 0.000 1.187 100 P CA 0.505 63.413 63.100 -0.319 0.000 0.766 100 P CB 0.253 31.761 31.700 -0.321 0.000 0.820 101 R N 2.228 122.632 120.500 -0.159 0.000 2.490 101 R HA 0.210 4.550 4.340 -0.000 0.000 0.280 101 R C 0.455 176.735 176.300 -0.034 0.000 1.077 101 R CA -0.448 55.606 56.100 -0.077 0.000 1.065 101 R CB 0.398 30.676 30.300 -0.037 0.000 1.003 101 R HN 0.403 nan 8.270 nan 0.000 0.470 102 K N 0.801 121.186 120.400 -0.025 0.000 2.401 102 K HA 0.060 4.380 4.320 -0.000 0.000 0.278 102 K C 0.959 177.549 176.600 -0.017 0.000 1.018 102 K CA 1.038 57.309 56.287 -0.026 0.000 0.981 102 K CB 0.738 33.230 32.500 -0.013 0.000 0.933 102 K HN 0.881 nan 8.250 nan 0.000 0.477 103 G N 2.559 111.320 108.800 -0.065 0.000 2.217 103 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.246 103 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.246 103 G C 0.600 175.410 174.900 -0.150 0.000 0.990 103 G CA 0.308 45.347 45.100 -0.102 0.000 0.627 103 G HN 0.655 nan 8.290 nan 0.000 0.522 104 F N 2.021 121.844 119.950 -0.212 0.000 2.098 104 F HA 0.330 4.857 4.527 -0.000 0.000 0.294 104 F C 2.760 178.361 175.800 -0.332 0.000 1.107 104 F CA 2.482 60.378 58.000 -0.172 0.000 1.234 104 F CB -0.391 38.549 39.000 -0.100 0.000 1.002 104 F HN 0.290 nan 8.300 nan 0.000 0.472 105 A N -0.120 122.491 122.820 -0.348 0.000 1.940 105 A HA -0.252 4.067 4.320 -0.000 0.000 0.219 105 A C 1.978 179.173 177.584 -0.648 0.000 1.176 105 A CA 1.891 53.419 52.037 -0.849 0.000 0.631 105 A CB -0.867 17.364 19.000 -1.282 0.000 0.814 105 A HN 0.542 nan 8.150 nan 0.000 0.446 106 Q N -0.477 119.034 119.800 -0.482 0.000 2.135 106 Q HA -0.129 4.210 4.340 -0.000 0.000 0.204 106 Q C 2.095 177.864 176.000 -0.386 0.000 0.981 106 Q CA 1.966 57.605 55.803 -0.273 0.000 0.856 106 Q CB -0.195 28.427 28.738 -0.193 0.000 0.902 106 Q HN 0.707 nan 8.270 nan 0.000 0.425 107 K N -1.377 118.617 120.400 -0.677 0.000 2.116 107 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 107 K C 0.935 176.896 176.600 -1.066 0.000 1.052 107 K CA 1.085 56.718 56.287 -1.090 0.000 0.952 107 K CB 0.117 31.572 32.500 -1.742 0.000 0.729 107 K HN 0.290 nan 8.250 nan 0.000 0.446 108 W N -1.838 119.261 121.300 -0.335 0.000 2.901 108 W HA 0.183 4.843 4.660 -0.000 0.000 0.281 108 W C 1.700 178.247 176.519 0.047 0.000 1.167 108 W CA -0.519 56.689 57.345 -0.227 0.000 1.506 108 W CB 0.067 29.231 29.460 -0.493 0.000 0.985 108 W HN 0.096 nan 8.180 nan 0.000 0.590 109 H N 0.370 119.506 119.070 0.110 0.000 2.293 109 H HA -0.206 4.350 4.556 0.000 0.000 0.300 109 H C 2.056 177.495 175.328 0.185 0.000 1.082 109 H CA 1.470 57.653 56.048 0.224 0.000 1.308 109 H CB 0.048 29.995 29.762 0.309 0.000 1.375 109 H HN 0.020 nan 8.280 nan 0.000 0.495 110 Q N 0.614 120.572 119.800 0.264 0.000 2.084 110 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 110 Q C -0.908 175.174 176.000 0.136 0.000 0.978 110 Q CA 1.414 57.326 55.803 0.183 0.000 0.844 110 Q CB -0.844 27.967 28.738 0.121 0.000 0.898 110 Q HN 0.358 nan 8.270 nan 0.000 0.426 111 P HA -0.117 nan 4.420 nan 0.000 0.216 111 P C 0.872 178.236 177.300 0.108 0.000 1.150 111 P CA 1.228 64.399 63.100 0.118 0.000 0.837 111 P CB -0.052 31.742 31.700 0.158 0.000 0.786 112 I N -1.410 119.222 120.570 0.103 0.000 2.202 112 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 112 I C 2.280 178.438 176.117 0.068 0.000 1.091 112 I CA 1.169 62.496 61.300 0.046 0.000 1.368 112 I CB -0.673 37.282 38.000 -0.074 0.000 1.058 112 I HN -0.140 nan 8.210 nan 0.000 0.410 113 L N 0.364 121.644 121.223 0.095 0.000 2.127 113 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 113 L C 1.879 178.795 176.870 0.077 0.000 1.089 113 L CA 1.151 56.046 54.840 0.093 0.000 0.757 113 L CB -0.790 41.351 42.059 0.138 0.000 0.899 113 L HN 0.284 nan 8.230 nan 0.000 0.434 114 D N 0.151 120.599 120.400 0.080 0.000 2.309 114 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 114 D C 1.831 178.164 176.300 0.056 0.000 0.968 114 D CA 1.064 55.103 54.000 0.064 0.000 0.882 114 D CB 0.049 40.887 40.800 0.064 0.000 0.918 114 D HN 0.350 nan 8.370 nan 0.000 0.503 115 L N -0.116 121.143 121.223 0.060 0.000 2.700 115 L HA 0.219 4.559 4.340 -0.000 0.000 0.234 115 L C 0.339 177.238 176.870 0.049 0.000 1.156 115 L CA 0.028 54.901 54.840 0.056 0.000 0.946 115 L CB 0.413 42.513 42.059 0.068 0.000 1.216 115 L HN -0.173 nan 8.230 nan 0.000 0.493 116 L N 1.749 122.998 121.223 0.044 0.000 2.581 116 L HA 0.272 4.612 4.340 -0.000 0.000 0.241 116 L C -1.412 175.470 176.870 0.020 0.000 1.265 116 L CA -0.989 53.870 54.840 0.032 0.000 0.954 116 L CB 0.816 42.894 42.059 0.031 0.000 1.269 116 L HN -0.090 nan 8.230 nan 0.000 0.475 117 P HA -0.080 nan 4.420 nan 0.000 0.226 117 P C 0.340 177.639 177.300 -0.002 0.000 1.153 117 P CA 0.882 63.989 63.100 0.012 0.000 0.777 117 P CB 0.431 32.139 31.700 0.014 0.000 0.794 118 D N -0.564 119.833 120.400 -0.006 0.000 2.339 118 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 118 D C 0.770 177.041 176.300 -0.048 0.000 1.050 118 D CA -0.058 53.927 54.000 -0.024 0.000 0.856 118 D CB -0.087 40.704 40.800 -0.016 0.000 0.922 118 D HN 0.126 nan 8.370 nan 0.000 0.518 119 I N 1.436 121.981 120.570 -0.042 0.000 2.668 119 I HA -0.070 4.100 4.170 -0.000 0.000 0.285 119 I C 1.338 177.412 176.117 -0.073 0.000 1.168 119 I CA 0.847 62.110 61.300 -0.062 0.000 1.424 119 I CB 0.604 38.577 38.000 -0.044 0.000 1.377 119 I HN 0.003 nan 8.210 nan 0.000 0.560 120 Q N 4.428 124.173 119.800 -0.092 0.000 2.280 120 Q HA 0.265 4.605 4.340 -0.000 0.000 0.244 120 Q C -0.583 175.369 176.000 -0.080 0.000 0.847 120 Q CA -0.019 55.733 55.803 -0.085 0.000 0.945 120 Q CB 1.270 29.953 28.738 -0.092 0.000 1.115 120 Q HN 0.516 nan 8.270 nan 0.000 0.513 121 L N -0.002 121.174 121.223 -0.078 0.000 2.482 121 L HA 0.442 4.782 4.340 -0.000 0.000 0.263 121 L C -1.537 175.313 176.870 -0.035 0.000 0.957 121 L CA -0.056 54.759 54.840 -0.042 0.000 0.836 121 L CB 2.592 44.658 42.059 0.013 0.000 1.324 121 L HN -0.231 nan 8.230 nan 0.000 0.406 122 T N 5.933 120.474 114.554 -0.021 0.000 2.791 122 T HA 0.595 4.945 4.350 -0.000 0.000 0.288 122 T C -0.098 174.712 174.700 0.184 0.000 0.999 122 T CA -0.113 62.017 62.100 0.049 0.000 0.952 122 T CB 0.537 69.420 68.868 0.024 0.000 0.938 122 T HN 0.406 nan 8.240 nan 0.000 0.444 123 I N 4.223 124.876 120.570 0.138 0.000 2.325 123 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 123 I C -0.245 175.960 176.117 0.146 0.000 1.019 123 I CA -0.580 60.817 61.300 0.161 0.000 1.302 123 I CB 0.830 38.871 38.000 0.069 0.000 1.401 123 I HN 0.373 nan 8.210 nan 0.000 0.485 124 L N 8.011 129.341 121.223 0.178 0.000 2.283 124 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 124 L C -0.355 176.588 176.870 0.122 0.000 1.033 124 L CA -0.310 54.612 54.840 0.137 0.000 0.848 124 L CB 0.723 42.842 42.059 0.099 0.000 1.226 124 L HN 0.495 nan 8.230 nan 0.000 0.429 125 I N 3.503 124.135 120.570 0.103 0.000 2.307 125 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 125 I C 0.864 176.975 176.117 -0.011 0.000 1.021 125 I CA -0.219 61.078 61.300 -0.005 0.000 1.224 125 I CB 1.078 39.032 38.000 -0.076 0.000 1.376 125 I HN 0.789 nan 8.210 nan 0.000 0.470 126 G N 5.233 114.051 108.800 0.030 0.000 2.661 126 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.685 126 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.685 126 G C 0.214 175.174 174.900 0.100 0.000 1.298 126 G CA -0.570 44.629 45.100 0.164 0.000 0.855 126 G HN 0.541 nan 8.290 nan 0.000 0.560 127 N N -0.932 117.776 118.700 0.013 0.000 2.106 127 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 127 N C 2.093 177.545 175.510 -0.097 0.000 1.029 127 N CA 2.145 55.122 53.050 -0.122 0.000 0.848 127 N CB -0.333 37.969 38.487 -0.308 0.000 1.007 127 N HN 0.596 nan 8.380 nan 0.000 0.423 128 Y N 1.538 121.905 120.300 0.111 0.000 2.128 128 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 128 Y C 2.549 178.549 175.900 0.168 0.000 1.154 128 Y CA 1.212 59.381 58.100 0.114 0.000 1.149 128 Y CB -0.769 37.750 38.460 0.098 0.000 0.976 128 Y HN 0.045 nan 8.280 nan 0.000 0.505 129 A N -0.058 122.972 122.820 0.351 0.000 1.902 129 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 129 A C 2.125 179.893 177.584 0.307 0.000 1.181 129 A CA 1.915 54.178 52.037 0.377 0.000 0.623 129 A CB -0.726 18.463 19.000 0.315 0.000 0.818 129 A HN 0.552 nan 8.150 nan 0.000 0.443 130 Q N -0.837 119.053 119.800 0.150 0.000 2.046 130 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 130 Q C 2.119 178.115 176.000 -0.006 0.000 0.975 130 Q CA 1.611 57.425 55.803 0.020 0.000 0.836 130 Q CB -0.162 28.552 28.738 -0.040 0.000 0.896 130 Q HN 0.433 nan 8.270 nan 0.000 0.428 131 K N -0.002 120.416 120.400 0.030 0.000 2.097 131 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 131 K C 1.669 178.306 176.600 0.062 0.000 1.049 131 K CA 1.126 57.423 56.287 0.017 0.000 0.933 131 K CB -0.427 32.085 32.500 0.021 0.000 0.717 131 K HN 0.243 nan 8.250 nan 0.000 0.442 132 Y N -0.591 119.708 120.300 -0.003 0.000 2.092 132 Y HA -0.221 4.328 4.550 -0.000 0.000 0.282 132 Y C 1.798 177.609 175.900 -0.149 0.000 1.126 132 Y CA 1.598 59.652 58.100 -0.076 0.000 1.111 132 Y CB -0.458 37.942 38.460 -0.100 0.000 0.987 132 Y HN 0.065 nan 8.280 nan 0.000 0.489 133 Y N -0.220 120.019 120.300 -0.101 0.000 2.373 133 Y HA -0.093 4.457 4.550 0.000 0.000 0.293 133 Y C 1.866 177.510 175.900 -0.427 0.000 1.129 133 Y CA 1.208 59.112 58.100 -0.326 0.000 1.226 133 Y CB -0.062 38.188 38.460 -0.350 0.000 1.000 133 Y HN 0.108 nan 8.280 nan 0.000 0.549 134 L N -0.316 120.753 121.223 -0.257 0.000 2.607 134 L HA 0.096 4.436 4.340 -0.000 0.000 0.228 134 L C -0.182 176.350 176.870 -0.562 0.000 1.123 134 L CA 0.046 54.656 54.840 -0.383 0.000 0.890 134 L CB -1.099 40.673 42.059 -0.478 0.000 1.103 134 L HN 0.452 nan 8.230 nan 0.000 0.468 135 H N -1.384 117.593 119.070 -0.155 0.000 2.592 135 H HA -0.218 4.338 4.556 -0.000 0.000 0.323 135 H C -0.359 174.934 175.328 -0.058 0.000 1.117 135 H CA 0.177 56.153 56.048 -0.119 0.000 1.120 135 H CB -2.370 27.317 29.762 -0.125 0.000 1.561 135 H HN 0.511 nan 8.280 nan 0.000 0.409 136 Q N 0.969 120.711 119.800 -0.097 0.000 2.266 136 Q HA 0.425 4.765 4.340 -0.000 0.000 0.261 136 Q C 0.050 176.039 176.000 -0.018 0.000 0.985 136 Q CA -1.302 54.457 55.803 -0.072 0.000 0.873 136 Q CB 1.814 30.495 28.738 -0.094 0.000 1.306 136 Q HN 0.444 nan 8.270 nan 0.000 0.447 137 K N 0.487 120.883 120.400 -0.007 0.000 2.319 137 K HA 0.007 4.327 4.320 -0.000 0.000 0.265 137 K C 1.099 177.696 176.600 -0.005 0.000 1.000 137 K CA 0.209 56.497 56.287 0.003 0.000 0.943 137 K CB 0.532 33.036 32.500 0.006 0.000 0.950 137 K HN 0.743 nan 8.250 nan 0.000 0.485 138 S N -0.030 115.670 115.700 -0.001 0.000 2.419 138 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 138 S C 1.818 176.411 174.600 -0.012 0.000 1.016 138 S CA 1.426 59.619 58.200 -0.012 0.000 0.974 138 S CB -0.400 62.797 63.200 -0.006 0.000 0.786 138 S HN 0.668 nan 8.310 nan 0.000 0.492 139 S N 0.974 116.673 115.700 -0.002 0.000 2.474 139 S HA 0.069 4.539 4.470 -0.000 0.000 0.235 139 S C 0.715 175.319 174.600 0.007 0.000 0.997 139 S CA 0.166 58.369 58.200 0.004 0.000 0.949 139 S CB -0.886 62.319 63.200 0.008 0.000 0.766 139 S HN 0.343 nan 8.310 nan 0.000 0.517 140 V N 3.405 123.320 119.914 0.001 0.000 2.637 140 V HA 0.145 4.265 4.120 -0.000 0.000 0.296 140 V C 0.432 176.535 176.094 0.015 0.000 1.046 140 V CA -0.294 62.011 62.300 0.008 0.000 1.066 140 V CB 0.571 32.391 31.823 -0.005 0.000 0.968 140 V HN 0.362 nan 8.190 nan 0.000 0.483 141 K N 5.030 125.455 120.400 0.042 0.000 2.297 141 K HA 0.181 4.501 4.320 -0.000 0.000 0.286 141 K C 0.897 177.539 176.600 0.070 0.000 1.053 141 K CA -0.568 55.755 56.287 0.059 0.000 0.940 141 K CB 1.242 33.801 32.500 0.097 0.000 1.019 141 K HN 0.449 nan 8.250 nan 0.000 0.475 142 L N 3.627 124.871 121.223 0.034 0.000 2.021 142 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 142 L C 1.512 178.442 176.870 0.101 0.000 1.074 142 L CA 2.229 57.082 54.840 0.021 0.000 0.760 142 L CB -1.162 40.864 42.059 -0.055 0.000 0.889 142 L HN 0.659 nan 8.230 nan 0.000 0.433 143 T N -0.247 114.402 114.554 0.159 0.000 2.720 143 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 143 T C 1.547 176.482 174.700 0.391 0.000 1.037 143 T CA 1.794 64.107 62.100 0.355 0.000 1.144 143 T CB -0.308 68.789 68.868 0.381 0.000 0.864 143 T HN 0.464 nan 8.240 nan 0.000 0.444 144 D N 0.302 120.871 120.400 0.282 0.000 2.117 144 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 144 D C 2.201 178.722 176.300 0.367 0.000 0.982 144 D CA 1.209 55.388 54.000 0.298 0.000 0.828 144 D CB -0.200 40.730 40.800 0.218 0.000 0.967 144 D HN 0.258 nan 8.370 nan 0.000 0.464 145 T N -0.710 114.006 114.554 0.271 0.000 2.746 145 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 145 T C 2.044 176.957 174.700 0.355 0.000 1.039 145 T CA 1.221 63.487 62.100 0.278 0.000 1.142 145 T CB -0.315 68.600 68.868 0.078 0.000 0.866 145 T HN -0.003 nan 8.240 nan 0.000 0.444 146 V N 1.701 121.824 119.914 0.348 0.000 2.427 146 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 146 V C 2.895 179.293 176.094 0.508 0.000 1.051 146 V CA 1.434 64.013 62.300 0.465 0.000 1.048 146 V CB -1.245 30.869 31.823 0.485 0.000 0.666 146 V HN 0.511 nan 8.190 nan 0.000 0.456 147 A N -0.333 122.654 122.820 0.279 0.000 1.948 147 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 147 A C 1.731 179.121 177.584 -0.323 0.000 1.177 147 A CA 2.016 53.807 52.037 -0.410 0.000 0.636 147 A CB -0.754 17.825 19.000 -0.702 0.000 0.815 147 A HN 0.730 nan 8.150 nan 0.000 0.449 148 H N -1.471 117.637 119.070 0.064 0.000 2.605 148 H HA 0.231 4.787 4.556 -0.000 0.000 0.308 148 H C 1.098 176.445 175.328 0.032 0.000 1.080 148 H CA 0.255 56.298 56.048 -0.008 0.000 1.119 148 H CB -0.503 29.260 29.762 0.002 0.000 1.479 148 H HN 0.846 nan 8.280 nan 0.000 0.537 149 Y N 0.250 120.599 120.300 0.081 0.000 2.256 149 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 149 Y C 1.709 177.541 175.900 -0.114 0.000 1.155 149 Y CA 0.875 58.992 58.100 0.029 0.000 1.203 149 Y CB -0.122 38.189 38.460 -0.249 0.000 0.980 149 Y HN -0.035 nan 8.280 nan 0.000 0.530 150 K N 0.962 120.716 120.400 -1.077 0.000 2.211 150 K HA -0.209 4.111 4.320 -0.000 0.000 0.204 150 K C 2.084 178.428 176.600 -0.427 0.000 1.047 150 K CA 1.658 57.466 56.287 -0.798 0.000 0.935 150 K CB -0.219 31.847 32.500 -0.724 0.000 0.728 150 K HN 0.436 nan 8.250 nan 0.000 0.452 151 K N 0.329 120.458 120.400 -0.452 0.000 2.209 151 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 151 K C 1.134 177.405 176.600 -0.549 0.000 1.048 151 K CA 1.375 57.321 56.287 -0.568 0.000 0.940 151 K CB 0.065 32.066 32.500 -0.832 0.000 0.729 151 K HN 0.157 nan 8.250 nan 0.000 0.451 152 Y N 0.288 120.568 120.300 -0.033 0.000 2.497 152 Y HA 0.215 4.765 4.550 -0.000 0.000 0.265 152 Y C 0.608 176.560 175.900 0.086 0.000 1.111 152 Y CA -0.345 57.797 58.100 0.071 0.000 1.288 152 Y CB 0.211 38.745 38.460 0.122 0.000 1.082 152 Y HN -0.130 nan 8.280 nan 0.000 0.536 153 L N 2.167 123.441 121.223 0.083 0.000 2.464 153 L HA 0.106 4.446 4.340 -0.000 0.000 0.264 153 L C -0.774 176.101 176.870 0.008 0.000 1.199 153 L CA -1.386 53.480 54.840 0.043 0.000 0.818 153 L CB 0.349 42.397 42.059 -0.018 0.000 1.102 153 L HN -0.006 nan 8.230 nan 0.000 0.473 154 P HA -0.058 nan 4.420 nan 0.000 0.225 154 P C 0.464 177.754 177.300 -0.017 0.000 1.156 154 P CA 0.703 63.807 63.100 0.007 0.000 0.787 154 P CB 0.210 31.903 31.700 -0.011 0.000 0.802 155 D N -1.226 119.129 120.400 -0.076 0.000 2.149 155 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 155 D C 0.178 176.226 176.300 -0.420 0.000 0.972 155 D CA 1.286 55.096 54.000 -0.317 0.000 0.835 155 D CB -0.228 40.264 40.800 -0.514 0.000 0.966 155 D HN 0.255 nan 8.370 nan 0.000 0.476 156 Y N -1.324 119.067 120.300 0.153 0.000 2.477 156 Y HA 0.423 4.973 4.550 0.000 0.000 0.347 156 Y C -0.944 175.112 175.900 0.259 0.000 0.981 156 Y CA -1.218 56.989 58.100 0.178 0.000 1.033 156 Y CB 1.750 40.301 38.460 0.151 0.000 1.245 156 Y HN -0.275 nan 8.280 nan 0.000 0.455 157 F N 6.172 126.304 119.950 0.303 0.000 2.610 157 F HA 0.500 5.027 4.527 -0.000 0.000 0.355 157 F C -2.664 173.262 175.800 0.211 0.000 1.140 157 F CA -2.578 55.585 58.000 0.272 0.000 1.037 157 F CB 1.584 40.703 39.000 0.198 0.000 1.287 157 F HN 0.228 nan 8.300 nan 0.000 0.457 158 P HA 0.257 nan 4.420 nan 0.000 0.276 158 P C -1.216 176.344 177.300 0.435 0.000 1.230 158 P CA 0.011 63.309 63.100 0.328 0.000 0.776 158 P CB 2.073 33.860 31.700 0.145 0.000 0.888 159 L N 2.309 123.696 121.223 0.274 0.000 2.350 159 L HA 0.510 4.849 4.340 -0.000 0.000 0.260 159 L C 0.641 177.538 176.870 0.045 0.000 1.015 159 L CA -1.506 53.473 54.840 0.232 0.000 0.821 159 L CB 2.166 44.368 42.059 0.238 0.000 1.370 159 L HN 0.203 nan 8.230 nan 0.000 0.416 160 V N -2.379 117.449 119.914 -0.144 0.000 3.133 160 V HA 0.291 4.411 4.120 -0.000 0.000 0.305 160 V C -0.010 176.094 176.094 0.016 0.000 1.084 160 V CA -0.508 61.623 62.300 -0.283 0.000 1.089 160 V CB 0.566 31.872 31.823 -0.862 0.000 1.073 160 V HN 0.601 nan 8.190 nan 0.000 0.477 161 H N 3.137 122.222 119.070 0.025 0.000 2.790 161 H HA 0.284 4.840 4.556 -0.000 0.000 0.358 161 H C -1.880 173.548 175.328 0.167 0.000 1.103 161 H CA -0.609 55.529 56.048 0.151 0.000 1.426 161 H CB 0.897 30.730 29.762 0.118 0.000 1.424 161 H HN 0.578 nan 8.280 nan 0.000 0.599 162 P HA 0.006 nan 4.420 nan 0.000 0.243 162 P C -0.347 176.986 177.300 0.054 0.000 1.668 162 P CA -0.141 62.928 63.100 -0.052 0.000 0.898 162 P CB -0.316 30.986 31.700 -0.665 0.000 1.637 163 S N 0.522 116.299 115.700 0.129 0.000 2.606 163 S HA 0.214 4.684 4.470 -0.000 0.000 0.257 163 S C -1.280 173.363 174.600 0.072 0.000 1.327 163 S CA -0.684 57.565 58.200 0.080 0.000 0.984 163 S CB -0.123 63.110 63.200 0.055 0.000 0.941 163 S HN -0.077 nan 8.310 nan 0.000 0.576 164 P HA -0.001 nan 4.420 nan 0.000 0.218 164 P C 1.585 178.926 177.300 0.070 0.000 1.152 164 P CA 0.822 63.955 63.100 0.055 0.000 0.826 164 P CB -0.113 31.609 31.700 0.037 0.000 0.790 165 R N 0.112 120.649 120.500 0.062 0.000 2.237 165 R HA -0.024 4.316 4.340 -0.000 0.000 0.219 165 R C 0.814 177.182 176.300 0.113 0.000 1.080 165 R CA 1.136 57.280 56.100 0.074 0.000 0.995 165 R CB -0.739 29.592 30.300 0.051 0.000 0.875 165 R HN 0.089 nan 8.270 nan 0.000 0.462 166 N N 0.906 119.674 118.700 0.112 0.000 2.461 166 N HA -0.077 4.662 4.740 -0.000 0.000 0.188 166 N C 1.227 176.886 175.510 0.249 0.000 1.134 166 N CA 0.418 53.565 53.050 0.163 0.000 0.878 166 N CB 0.217 38.734 38.487 0.050 0.000 0.972 166 N HN 0.319 nan 8.380 nan 0.000 0.456 167 Q N 0.719 120.630 119.800 0.186 0.000 2.046 167 Q HA 0.069 4.409 4.340 -0.000 0.000 0.200 167 Q C 1.849 177.937 176.000 0.146 0.000 0.975 167 Q CA 1.002 56.904 55.803 0.166 0.000 0.836 167 Q CB -0.029 28.780 28.738 0.117 0.000 0.896 167 Q HN 0.191 nan 8.270 nan 0.000 0.428 168 I N -0.651 120.000 120.570 0.136 0.000 2.226 168 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 168 I C 1.211 177.408 176.117 0.133 0.000 1.100 168 I CA 0.510 61.873 61.300 0.106 0.000 1.374 168 I CB -0.984 37.074 38.000 0.096 0.000 1.057 168 I HN 0.368 nan 8.210 nan 0.000 0.413 172 R N 0.113 120.412 120.500 -0.336 0.000 2.307 172 R HA 0.185 4.525 4.340 -0.000 0.000 0.199 172 R C -0.317 175.373 176.300 -1.018 0.000 1.000 172 R CA 0.824 56.590 56.100 -0.557 0.000 1.023 172 R CB -0.101 29.887 30.300 -0.520 0.000 0.908 172 R HN 0.471 nan 8.270 nan 0.000 0.473 173 H N -0.623 117.986 119.070 -0.769 0.000 2.439 173 H HA 0.151 4.707 4.556 -0.000 0.000 0.228 173 H C -1.919 172.728 175.328 -1.136 0.000 1.423 173 H CA -1.561 53.769 56.048 -1.197 0.000 1.386 173 H CB 0.990 29.544 29.762 -2.014 0.000 1.641 173 H HN -0.019 nan 8.280 nan 0.000 0.508 174 P HA -0.171 nan 4.420 nan 0.000 0.226 174 P C 1.428 178.640 177.300 -0.147 0.000 1.153 174 P CA 0.857 63.801 63.100 -0.259 0.000 0.777 174 P CB 0.048 31.676 31.700 -0.119 0.000 0.794 175 W N -1.115 120.184 121.300 -0.000 0.000 2.387 175 W HA -0.156 4.504 4.660 -0.000 0.000 0.272 175 W C 1.636 178.183 176.519 0.046 0.000 1.224 175 W CA -0.151 57.207 57.345 0.022 0.000 1.210 175 W CB -1.926 27.555 29.460 0.035 0.000 1.125 175 W HN -0.131 nan 8.180 nan 0.000 0.572 176 F N 2.611 122.346 119.950 -0.357 0.000 2.060 176 F HA -0.121 4.406 4.527 -0.000 0.000 0.295 176 F C 2.466 178.163 175.800 -0.172 0.000 1.120 176 F CA 2.341 60.199 58.000 -0.238 0.000 1.205 176 F CB -0.610 38.125 39.000 -0.442 0.000 0.986 176 F HN -0.210 nan 8.300 nan 0.000 0.470 177 E N -0.136 119.953 120.200 -0.186 0.000 2.208 177 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 177 E C 2.154 178.659 176.600 -0.157 0.000 0.988 177 E CA 0.761 57.019 56.400 -0.237 0.000 0.828 177 E CB -0.260 29.402 29.700 -0.064 0.000 0.763 177 E HN 0.495 nan 8.360 nan 0.000 0.478 178 A N 0.412 123.190 122.820 -0.069 0.000 2.021 178 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 178 A C 1.810 179.396 177.584 0.003 0.000 1.163 178 A CA 0.943 52.972 52.037 -0.013 0.000 0.676 178 A CB 0.193 19.212 19.000 0.031 0.000 0.818 178 A HN 0.102 nan 8.150 nan 0.000 0.453 179 Q N -2.097 117.714 119.800 0.018 0.000 2.563 179 Q HA 0.142 4.482 4.340 -0.000 0.000 0.236 179 Q C 1.789 177.784 176.000 -0.009 0.000 0.792 179 Q CA 0.599 56.439 55.803 0.061 0.000 0.960 179 Q CB 0.412 29.246 28.738 0.160 0.000 1.304 179 Q HN 0.286 nan 8.270 nan 0.000 0.566 180 V N 0.708 120.561 119.914 -0.103 0.000 2.270 180 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 180 V C 2.139 177.996 176.094 -0.395 0.000 1.043 180 V CA 1.659 63.734 62.300 -0.374 0.000 1.014 180 V CB -0.390 31.237 31.823 -0.326 0.000 0.645 180 V HN 0.143 nan 8.190 nan 0.000 0.447 181 V N 0.361 119.913 119.914 -0.603 0.000 2.343 181 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 181 V C 0.043 175.984 176.094 -0.255 0.000 1.051 181 V CA 2.394 64.359 62.300 -0.559 0.000 1.036 181 V CB -1.759 29.602 31.823 -0.771 0.000 0.654 181 V HN 0.510 nan 8.190 nan 0.000 0.451 182 P HA -0.120 nan 4.420 nan 0.000 0.218 182 P C 1.257 178.552 177.300 -0.009 0.000 1.149 182 P CA 1.399 64.461 63.100 -0.064 0.000 0.817 182 P CB 0.043 31.722 31.700 -0.034 0.000 0.785 183 D N -1.014 119.405 120.400 0.031 0.000 2.117 183 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 183 D C 1.774 178.180 176.300 0.178 0.000 0.982 183 D CA 0.726 54.817 54.000 0.153 0.000 0.828 183 D CB -0.703 40.273 40.800 0.294 0.000 0.967 183 D HN -0.085 nan 8.370 nan 0.000 0.464 184 L N 1.102 122.361 121.223 0.060 0.000 2.012 184 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 184 L C 2.056 178.867 176.870 -0.099 0.000 1.073 184 L CA 1.851 56.559 54.840 -0.221 0.000 0.748 184 L CB -0.359 41.310 42.059 -0.650 0.000 0.891 184 L HN -0.098 nan 8.230 nan 0.000 0.431 185 K N -0.507 119.853 120.400 -0.067 0.000 2.057 185 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 185 K C 2.232 178.839 176.600 0.012 0.000 1.049 185 K CA 1.860 58.134 56.287 -0.021 0.000 0.931 185 K CB -0.222 32.269 32.500 -0.015 0.000 0.714 185 K HN 0.339 nan 8.250 nan 0.000 0.440 186 K N 1.288 121.705 120.400 0.028 0.000 2.026 186 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 186 K C 2.047 178.673 176.600 0.044 0.000 1.048 186 K CA 1.225 57.535 56.287 0.039 0.000 0.929 186 K CB -0.072 32.459 32.500 0.052 0.000 0.713 186 K HN 0.023 nan 8.250 nan 0.000 0.439 187 I N 1.001 121.616 120.570 0.074 0.000 2.179 187 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 187 I C 2.253 178.389 176.117 0.033 0.000 1.088 187 I CA 1.196 62.543 61.300 0.079 0.000 1.357 187 I CB -0.173 37.928 38.000 0.167 0.000 1.051 187 I HN 0.202 nan 8.210 nan 0.000 0.409 188 I N 0.025 120.609 120.570 0.023 0.000 2.226 188 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 188 I C 2.611 178.724 176.117 -0.008 0.000 1.100 188 I CA 1.126 62.431 61.300 0.009 0.000 1.374 188 I CB -0.406 37.627 38.000 0.054 0.000 1.057 188 I HN 0.306 nan 8.210 nan 0.000 0.413 189 Q N 0.489 120.295 119.800 0.009 0.000 2.124 189 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 189 Q C 2.146 178.130 176.000 -0.027 0.000 0.977 189 Q CA 1.565 57.368 55.803 0.001 0.000 0.850 189 Q CB -0.361 28.386 28.738 0.015 0.000 0.901 189 Q HN 0.612 nan 8.270 nan 0.000 0.429 190 Q N -0.198 119.589 119.800 -0.022 0.000 2.084 190 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 190 Q C 2.185 178.141 176.000 -0.073 0.000 0.978 190 Q CA 1.055 56.837 55.803 -0.034 0.000 0.844 190 Q CB -0.087 28.643 28.738 -0.014 0.000 0.898 190 Q HN 0.385 nan 8.270 nan 0.000 0.426 191 I N 0.711 121.225 120.570 -0.095 0.000 2.202 191 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 191 I C 2.330 178.285 176.117 -0.270 0.000 1.091 191 I CA 1.015 62.217 61.300 -0.163 0.000 1.368 191 I CB -0.265 37.636 38.000 -0.165 0.000 1.058 191 I HN 0.276 nan 8.210 nan 0.000 0.410 192 I N -0.794 119.615 120.570 -0.269 0.000 3.226 192 I HA -0.120 4.049 4.170 -0.000 0.000 0.277 192 I C 2.267 178.218 176.117 -0.277 0.000 1.243 192 I CA 0.702 61.750 61.300 -0.420 0.000 1.459 192 I CB -0.439 37.373 38.000 -0.313 0.000 1.093 192 I HN 0.321 nan 8.210 nan 0.000 0.453 193 Q N 2.009 121.723 119.800 -0.142 0.000 2.408 193 Q HA 0.010 4.349 4.340 -0.000 0.000 0.205 193 Q C 1.859 177.809 176.000 -0.083 0.000 0.919 193 Q CA 0.897 56.656 55.803 -0.073 0.000 0.932 193 Q CB -0.190 28.530 28.738 -0.030 0.000 1.058 193 Q HN 0.545 nan 8.270 nan 0.000 0.517 194 S N -0.426 115.202 115.700 -0.121 0.000 2.584 194 S HA 0.043 4.513 4.470 -0.000 0.000 0.240 194 S C 0.424 174.964 174.600 -0.100 0.000 0.975 194 S CA 0.434 58.573 58.200 -0.101 0.000 0.949 194 S CB -0.117 63.018 63.200 -0.109 0.000 0.761 194 S HN 0.446 nan 8.310 nan 0.000 0.536 195 S N 0.000 115.631 115.700 -0.116 0.000 2.498 195 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 195 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 195 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517