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 2gzq_1_A DATA FIRST_RESID 2 DATA SEQUENCE GGPPTIEELK REKIIPHVFP DENVDLTVDX YISFKSGKEV NHGNILDLAG DATA SEQUENCE TGSVPRNIKF SEEPPEDYCY ILFXIDPDFP SRRRPDGRDY VHWAVSGIKS DATA SEQUENCE KELVKGTDKN CITLLPYVGP SIKKGTGLHR ISFILSLVKE ENKGNVTGVP DATA SEQUENCE LYRGEHYITR VKFNNCQSAY NVIQXNDXKI VGFNWCQXRR K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.923 174.900 0.039 0.000 0.946 2 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 3 G N 0.514 109.358 108.800 0.073 0.000 2.668 3 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.266 3 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.266 3 G C -2.163 172.889 174.900 0.255 0.000 1.328 3 G CA -0.062 45.120 45.100 0.136 0.000 0.911 3 G HN 0.425 nan 8.290 nan 0.000 0.567 4 P HA 0.231 nan 4.420 nan 0.000 0.268 4 P C -1.913 175.577 177.300 0.316 0.000 1.208 4 P CA -0.508 62.744 63.100 0.253 0.000 0.777 4 P CB 0.192 31.996 31.700 0.173 0.000 0.875 5 P HA 0.045 nan 4.420 nan 0.000 0.272 5 P C -0.303 177.129 177.300 0.221 0.000 1.223 5 P CA 0.069 63.343 63.100 0.290 0.000 0.784 5 P CB 0.203 32.062 31.700 0.264 0.000 0.923 6 T N -1.062 113.616 114.554 0.207 0.000 2.899 6 T HA 0.234 4.584 4.350 -0.001 0.000 0.284 6 T C 1.663 176.409 174.700 0.077 0.000 1.004 6 T CA -0.804 61.372 62.100 0.126 0.000 1.043 6 T CB 0.269 69.207 68.868 0.117 0.000 1.013 6 T HN 0.119 nan 8.240 nan 0.000 0.518 7 I N 0.684 121.276 120.570 0.036 0.000 2.208 7 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 7 I C 2.577 178.693 176.117 -0.001 0.000 1.097 7 I CA 1.684 62.982 61.300 -0.002 0.000 1.363 7 I CB -1.338 36.652 38.000 -0.016 0.000 1.051 7 I HN 0.943 nan 8.210 nan 0.000 0.413 8 E N 0.921 121.134 120.200 0.022 0.000 2.070 8 E HA -0.284 4.066 4.350 -0.001 0.000 0.197 8 E C 2.155 178.779 176.600 0.039 0.000 1.004 8 E CA 1.686 58.102 56.400 0.026 0.000 0.805 8 E CB -0.032 29.692 29.700 0.040 0.000 0.744 8 E HN 0.480 nan 8.360 nan 0.000 0.451 9 E N 0.061 120.311 120.200 0.083 0.000 2.058 9 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 9 E C 2.288 178.915 176.600 0.045 0.000 0.997 9 E CA 1.143 57.626 56.400 0.138 0.000 0.801 9 E CB -0.033 29.822 29.700 0.258 0.000 0.746 9 E HN 0.325 nan 8.360 nan 0.000 0.450 10 L N 0.379 121.575 121.223 -0.046 0.000 2.141 10 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 10 L C 2.459 179.218 176.870 -0.185 0.000 1.094 10 L CA 1.092 55.805 54.840 -0.213 0.000 0.763 10 L CB -0.321 41.602 42.059 -0.227 0.000 0.908 10 L HN 0.061 nan 8.230 nan 0.000 0.437 11 K N -0.099 120.236 120.400 -0.108 0.000 2.057 11 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 11 K C 2.248 178.795 176.600 -0.088 0.000 1.050 11 K CA 0.972 57.195 56.287 -0.106 0.000 0.935 11 K CB -0.139 32.319 32.500 -0.068 0.000 0.715 11 K HN 0.167 nan 8.250 nan 0.000 0.439 12 R N 1.259 121.736 120.500 -0.037 0.000 2.105 12 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 12 R C 1.240 177.532 176.300 -0.014 0.000 1.135 12 R CA 1.402 57.499 56.100 -0.005 0.000 0.967 12 R CB 0.157 30.485 30.300 0.047 0.000 0.861 12 R HN 0.106 nan 8.270 nan 0.000 0.442 13 E N 0.413 120.593 120.200 -0.033 0.000 2.489 13 E HA -0.025 4.325 4.350 -0.001 0.000 0.193 13 E C 0.074 176.586 176.600 -0.148 0.000 1.057 13 E CA 0.166 56.547 56.400 -0.032 0.000 0.866 13 E CB 0.364 30.073 29.700 0.015 0.000 0.916 13 E HN 0.274 nan 8.360 nan 0.000 0.500 14 K N 0.117 120.378 120.400 -0.231 0.000 3.274 14 K HA -0.196 4.124 4.320 -0.001 0.000 0.300 14 K C 1.063 177.378 176.600 -0.474 0.000 1.230 14 K CA 0.479 56.513 56.287 -0.423 0.000 0.884 14 K CB -1.235 30.914 32.500 -0.584 0.000 1.242 14 K HN 0.129 nan 8.250 nan 0.000 0.467 15 I N 0.628 120.964 120.570 -0.390 0.000 2.208 15 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 15 I C 1.385 177.264 176.117 -0.396 0.000 1.097 15 I CA 1.552 62.578 61.300 -0.457 0.000 1.363 15 I CB -0.480 37.107 38.000 -0.688 0.000 1.051 15 I HN 0.199 nan 8.210 nan 0.000 0.413 16 I N 2.993 123.383 120.570 -0.300 0.000 2.321 16 I HA 0.122 4.291 4.170 -0.001 0.000 0.291 16 I C -1.625 174.343 176.117 -0.247 0.000 0.998 16 I CA -1.201 59.977 61.300 -0.204 0.000 1.227 16 I CB 1.855 39.777 38.000 -0.131 0.000 1.368 16 I HN -0.079 nan 8.210 nan 0.000 0.466 17 P HA 0.133 nan 4.420 nan 0.000 0.274 17 P C 0.795 178.067 177.300 -0.047 0.000 1.352 17 P CA 0.515 63.538 63.100 -0.129 0.000 0.947 17 P CB 0.089 31.747 31.700 -0.070 0.000 1.437 18 H N -0.753 118.227 119.070 -0.150 0.000 2.428 18 H HA -0.001 4.555 4.556 -0.001 0.000 0.296 18 H C 1.578 176.810 175.328 -0.161 0.000 1.062 18 H CA 0.699 56.669 56.048 -0.130 0.000 1.350 18 H CB 0.364 30.060 29.762 -0.110 0.000 1.403 18 H HN -0.046 nan 8.280 nan 0.000 0.533 19 V N -0.269 119.556 119.914 -0.149 0.000 2.690 19 V HA 0.008 4.127 4.120 -0.001 0.000 0.240 19 V C -0.249 175.639 176.094 -0.344 0.000 1.078 19 V CA 0.585 62.700 62.300 -0.309 0.000 1.102 19 V CB 0.292 31.773 31.823 -0.570 0.000 0.800 19 V HN 0.073 nan 8.190 nan 0.000 0.479 20 F N 1.918 121.713 119.950 -0.259 0.000 2.402 20 F HA 0.475 5.002 4.527 -0.000 0.000 0.355 20 F C -1.462 174.078 175.800 -0.433 0.000 1.123 20 F CA -3.265 54.495 58.000 -0.398 0.000 1.021 20 F CB 0.971 39.771 39.000 -0.334 0.000 1.160 20 F HN -0.015 nan 8.300 nan 0.000 0.451 21 P HA -0.089 nan 4.420 nan 0.000 0.222 21 P C -0.365 176.820 177.300 -0.193 0.000 1.147 21 P CA 1.256 64.185 63.100 -0.285 0.000 0.790 21 P CB 0.295 31.786 31.700 -0.349 0.000 0.780 22 D N -1.979 118.301 120.400 -0.200 0.000 2.752 22 D HA 0.061 4.701 4.640 -0.001 0.000 0.313 22 D C 0.548 176.783 176.300 -0.108 0.000 1.225 22 D CA -0.768 53.159 54.000 -0.122 0.000 0.976 22 D CB -0.045 40.700 40.800 -0.092 0.000 1.443 22 D HN -0.068 nan 8.370 nan 0.000 0.515 23 E N -0.757 119.393 120.200 -0.083 0.000 2.479 23 E HA 0.034 4.383 4.350 -0.001 0.000 0.193 23 E C -0.143 176.407 176.600 -0.082 0.000 1.049 23 E CA -0.223 56.130 56.400 -0.078 0.000 0.870 23 E CB -0.370 29.296 29.700 -0.057 0.000 0.944 23 E HN 0.244 nan 8.360 nan 0.000 0.492 24 N N 1.900 120.550 118.700 -0.082 0.000 2.346 24 N HA 0.046 4.786 4.740 -0.001 0.000 0.225 24 N C 0.204 175.656 175.510 -0.097 0.000 1.144 24 N CA 0.146 53.155 53.050 -0.069 0.000 0.837 24 N CB 0.907 39.369 38.487 -0.040 0.000 1.069 24 N HN 0.202 nan 8.380 nan 0.000 0.487 25 V N -1.542 118.274 119.914 -0.163 0.000 2.649 25 V HA 0.303 4.423 4.120 -0.001 0.000 0.292 25 V C 0.310 176.312 176.094 -0.153 0.000 1.055 25 V CA -0.732 61.429 62.300 -0.232 0.000 1.023 25 V CB 1.637 33.156 31.823 -0.507 0.000 0.992 25 V HN -0.120 nan 8.190 nan 0.000 0.480 26 D N 4.068 124.395 120.400 -0.122 0.000 2.540 26 D HA 0.330 4.970 4.640 -0.001 0.000 0.251 26 D C -0.246 176.026 176.300 -0.046 0.000 1.159 26 D CA -0.212 53.747 54.000 -0.068 0.000 0.974 26 D CB 0.069 40.835 40.800 -0.057 0.000 0.996 26 D HN 0.664 nan 8.370 nan 0.000 0.512 27 L N 2.792 123.998 121.223 -0.028 0.000 2.312 27 L HA 0.259 4.598 4.340 -0.001 0.000 0.287 27 L C 1.466 178.364 176.870 0.047 0.000 1.091 27 L CA -0.136 54.717 54.840 0.022 0.000 0.846 27 L CB 0.791 42.885 42.059 0.058 0.000 1.219 27 L HN 0.324 nan 8.230 nan 0.000 0.439 28 T N -1.657 112.924 114.554 0.046 0.000 2.975 28 T HA 0.177 4.526 4.350 -0.001 0.000 0.261 28 T C 0.336 175.078 174.700 0.070 0.000 0.984 28 T CA -0.117 62.015 62.100 0.053 0.000 0.911 28 T CB 0.447 69.335 68.868 0.034 0.000 1.127 28 T HN 0.129 nan 8.240 nan 0.000 0.514 29 V N 3.022 122.978 119.914 0.071 0.000 2.347 29 V HA 0.461 4.580 4.120 -0.001 0.000 0.280 29 V C -0.129 176.029 176.094 0.107 0.000 1.021 29 V CA -1.006 61.342 62.300 0.080 0.000 0.847 29 V CB 1.117 32.952 31.823 0.019 0.000 0.990 29 V HN 0.327 nan 8.190 nan 0.000 0.444 33 I N 5.410 125.434 120.570 -0.911 0.000 2.500 33 I HA 0.426 4.596 4.170 -0.001 0.000 0.286 33 I C -0.866 174.708 176.117 -0.906 0.000 1.063 33 I CA -0.727 60.069 61.300 -0.840 0.000 1.062 33 I CB 2.112 39.598 38.000 -0.856 0.000 1.223 33 I HN 0.568 nan 8.210 nan 0.000 0.435 34 S N 4.896 120.149 115.700 -0.745 0.000 2.596 34 S HA 0.483 4.953 4.470 -0.001 0.000 0.318 34 S C 0.559 174.950 174.600 -0.348 0.000 1.097 34 S CA -0.448 57.475 58.200 -0.462 0.000 1.080 34 S CB 0.573 63.612 63.200 -0.267 0.000 0.991 34 S HN 0.468 nan 8.310 nan 0.000 0.471 35 F N 4.191 124.029 119.950 -0.186 0.000 2.134 35 F HA 0.146 4.672 4.527 -0.000 0.000 0.299 35 F C 1.443 177.171 175.800 -0.120 0.000 1.097 35 F CA 1.158 59.069 58.000 -0.148 0.000 1.264 35 F CB 0.130 39.063 39.000 -0.111 0.000 1.001 35 F HN 0.611 nan 8.300 nan 0.000 0.479 36 K N -2.309 118.144 120.400 0.089 0.000 2.672 36 K HA 0.262 4.582 4.320 -0.001 0.000 0.295 36 K C -0.645 175.972 176.600 0.028 0.000 1.042 36 K CA -0.875 55.435 56.287 0.037 0.000 0.869 36 K CB 1.035 33.557 32.500 0.037 0.000 1.541 36 K HN -0.281 nan 8.250 nan 0.000 0.396 37 S N -0.398 115.315 115.700 0.021 0.000 2.575 37 S HA 0.322 4.791 4.470 -0.001 0.000 0.295 37 S C 1.150 175.762 174.600 0.020 0.000 1.267 37 S CA 1.759 59.973 58.200 0.024 0.000 1.074 37 S CB -0.974 62.236 63.200 0.016 0.000 0.829 37 S HN 1.324 nan 8.310 nan 0.000 0.497 38 G N 3.743 112.557 108.800 0.023 0.000 2.176 38 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.253 38 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.253 38 G C 0.034 174.939 174.900 0.010 0.000 0.979 38 G CA 0.494 45.602 45.100 0.014 0.000 0.641 38 G HN 0.806 nan 8.290 nan 0.000 0.530 39 K N 0.876 121.287 120.400 0.019 0.000 2.646 39 K HA 0.461 4.781 4.320 -0.001 0.000 0.210 39 K C -0.496 176.134 176.600 0.050 0.000 1.020 39 K CA -0.375 55.934 56.287 0.038 0.000 1.040 39 K CB 0.519 33.053 32.500 0.055 0.000 1.253 39 K HN 0.385 nan 8.250 nan 0.000 0.532 40 E N 1.428 121.617 120.200 -0.019 0.000 2.227 40 E HA 0.284 4.633 4.350 -0.001 0.000 0.268 40 E C -0.894 175.643 176.600 -0.104 0.000 0.907 40 E CA -1.101 55.217 56.400 -0.136 0.000 0.786 40 E CB 2.706 32.303 29.700 -0.173 0.000 1.191 40 E HN 0.115 nan 8.360 nan 0.000 0.411 41 V N 3.099 122.897 119.914 -0.193 0.000 2.385 41 V HA 0.216 4.336 4.120 -0.001 0.000 0.269 41 V C -0.301 175.685 176.094 -0.181 0.000 1.043 41 V CA -0.383 61.825 62.300 -0.153 0.000 0.906 41 V CB 0.595 32.285 31.823 -0.221 0.000 0.995 41 V HN 0.578 nan 8.190 nan 0.000 0.467 42 N N 3.285 121.892 118.700 -0.155 0.000 2.722 42 N HA 0.241 4.981 4.740 -0.001 0.000 0.242 42 N C -0.107 175.318 175.510 -0.141 0.000 1.398 42 N CA -0.447 52.550 53.050 -0.087 0.000 0.755 42 N CB -0.050 38.386 38.487 -0.086 0.000 1.268 42 N HN 0.779 nan 8.380 nan 0.000 0.522 43 H N 1.359 120.088 119.070 -0.568 0.000 2.756 43 H HA -0.173 4.383 4.556 -0.001 0.000 0.315 43 H C 0.876 175.397 175.328 -1.346 0.000 1.210 43 H CA 1.041 56.477 56.048 -1.020 0.000 1.150 43 H CB -1.010 28.543 29.762 -0.350 0.000 1.463 43 H HN 0.864 nan 8.280 nan 0.000 0.427 44 G N 0.530 108.399 108.800 -1.552 0.000 2.141 44 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.242 44 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.242 44 G C 0.357 175.075 174.900 -0.303 0.000 0.982 44 G CA 0.212 44.742 45.100 -0.950 0.000 0.662 44 G HN 0.815 nan 8.290 nan 0.000 0.527 45 N N 0.529 119.073 118.700 -0.260 0.000 2.344 45 N HA 0.202 4.942 4.740 -0.001 0.000 0.236 45 N C 0.323 175.794 175.510 -0.064 0.000 1.279 45 N CA -0.052 52.928 53.050 -0.116 0.000 0.882 45 N CB 0.770 39.198 38.487 -0.099 0.000 1.110 45 N HN 0.155 nan 8.380 nan 0.000 0.436 46 I N 1.028 121.583 120.570 -0.025 0.000 2.352 46 I HA 0.196 4.366 4.170 -0.001 0.000 0.290 46 I C 0.385 176.495 176.117 -0.011 0.000 1.036 46 I CA -0.347 60.952 61.300 -0.002 0.000 1.336 46 I CB 0.059 38.063 38.000 0.007 0.000 1.407 46 I HN 0.395 nan 8.210 nan 0.000 0.497 47 L N 5.408 126.626 121.223 -0.007 0.000 2.346 47 L HA 0.385 4.724 4.340 -0.001 0.000 0.276 47 L C -0.220 176.622 176.870 -0.046 0.000 1.006 47 L CA -0.968 53.855 54.840 -0.027 0.000 0.817 47 L CB 2.049 44.096 42.059 -0.020 0.000 1.272 47 L HN 0.435 nan 8.230 nan 0.000 0.421 48 D N 1.970 122.332 120.400 -0.063 0.000 2.414 48 D HA 0.085 4.725 4.640 -0.001 0.000 0.242 48 D C 1.115 177.343 176.300 -0.119 0.000 1.129 48 D CA 0.025 53.980 54.000 -0.075 0.000 0.885 48 D CB 1.573 42.333 40.800 -0.067 0.000 1.198 48 D HN 0.391 nan 8.370 nan 0.000 0.437 49 L N 1.241 122.397 121.223 -0.111 0.000 2.079 49 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 49 L C 1.093 177.870 176.870 -0.154 0.000 1.081 49 L CA 0.810 55.566 54.840 -0.140 0.000 0.752 49 L CB -0.231 41.761 42.059 -0.113 0.000 0.896 49 L HN 0.417 nan 8.230 nan 0.000 0.433 50 A N -0.252 122.497 122.820 -0.118 0.000 2.540 50 A HA 0.320 4.639 4.320 -0.001 0.000 0.239 50 A C 1.326 178.821 177.584 -0.149 0.000 1.061 50 A CA 0.630 52.602 52.037 -0.108 0.000 0.758 50 A CB -0.268 18.686 19.000 -0.076 0.000 0.991 50 A HN 0.652 nan 8.150 nan 0.000 0.502 51 G N 1.289 110.006 108.800 -0.139 0.000 2.143 51 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.249 51 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.249 51 G C 0.645 175.377 174.900 -0.280 0.000 0.981 51 G CA 1.246 46.254 45.100 -0.154 0.000 0.665 51 G HN 2.129 nan 8.290 nan 0.000 0.528 52 T N -2.599 111.751 114.554 -0.340 0.000 3.134 52 T HA 0.488 4.838 4.350 -0.001 0.000 0.260 52 T C 2.008 176.678 174.700 -0.050 0.000 1.027 52 T CA 1.057 62.862 62.100 -0.491 0.000 0.913 52 T CB 0.844 69.352 68.868 -0.599 0.000 1.046 52 T HN 1.025 nan 8.240 nan 0.000 0.553 53 G N 1.082 109.878 108.800 -0.007 0.000 2.534 53 G HA2 0.199 4.159 3.960 -0.001 0.000 0.217 53 G HA3 0.199 4.159 3.960 -0.001 0.000 0.217 53 G C 0.437 175.450 174.900 0.188 0.000 1.128 53 G CA -0.068 45.091 45.100 0.098 0.000 0.784 53 G HN 0.549 nan 8.290 nan 0.000 0.542 54 S N -1.360 114.376 115.700 0.061 0.000 2.607 54 S HA 0.482 4.952 4.470 -0.001 0.000 0.303 54 S C -0.312 173.890 174.600 -0.664 0.000 1.086 54 S CA -0.615 57.497 58.200 -0.146 0.000 0.995 54 S CB 2.559 65.693 63.200 -0.111 0.000 1.084 54 S HN 0.081 nan 8.310 nan 0.000 0.507 55 V N 3.185 122.468 119.914 -1.051 0.000 2.788 55 V HA 0.133 4.253 4.120 -0.001 0.000 0.307 55 V C -2.295 173.333 176.094 -0.777 0.000 1.069 55 V CA -1.418 60.012 62.300 -1.449 0.000 1.173 55 V CB 0.365 31.540 31.823 -1.080 0.000 0.925 55 V HN 0.645 nan 8.190 nan 0.000 0.492 56 P HA 0.042 nan 4.420 nan 0.000 0.261 56 P C 0.344 177.432 177.300 -0.353 0.000 1.173 56 P CA 0.409 63.128 63.100 -0.636 0.000 0.760 56 P CB 0.311 31.571 31.700 -0.733 0.000 0.783 57 R N 3.326 123.687 120.500 -0.232 0.000 2.075 57 R HA -0.021 4.318 4.340 -0.001 0.000 0.232 57 R C 0.070 176.306 176.300 -0.106 0.000 1.126 57 R CA 1.217 57.237 56.100 -0.134 0.000 0.963 57 R CB 0.156 30.411 30.300 -0.076 0.000 0.858 57 R HN 0.522 nan 8.270 nan 0.000 0.435 58 N N 0.125 118.749 118.700 -0.127 0.000 2.430 58 N HA 0.295 5.034 4.740 -0.001 0.000 0.290 58 N C -1.427 174.006 175.510 -0.127 0.000 1.063 58 N CA -0.393 52.616 53.050 -0.067 0.000 0.883 58 N CB 2.306 40.813 38.487 0.033 0.000 1.465 58 N HN 0.027 nan 8.380 nan 0.000 0.493 59 I N 1.720 122.209 120.570 -0.136 0.000 2.509 59 I HA 0.371 4.540 4.170 -0.001 0.000 0.293 59 I C -0.285 175.616 176.117 -0.360 0.000 1.020 59 I CA -0.772 60.365 61.300 -0.270 0.000 1.088 59 I CB 2.165 39.989 38.000 -0.294 0.000 1.267 59 I HN 0.348 nan 8.210 nan 0.000 0.430 60 K N 5.129 125.300 120.400 -0.381 0.000 2.427 60 K HA 0.653 4.973 4.320 -0.001 0.000 0.252 60 K C -1.874 174.421 176.600 -0.508 0.000 0.931 60 K CA -0.597 55.451 56.287 -0.399 0.000 0.793 60 K CB 1.873 34.291 32.500 -0.136 0.000 1.211 60 K HN 0.223 nan 8.250 nan 0.000 0.426 61 F N 1.077 121.059 119.950 0.054 0.000 2.458 61 F HA 0.258 4.784 4.527 -0.001 0.000 0.330 61 F C 1.588 177.420 175.800 0.053 0.000 1.082 61 F CA -0.958 57.062 58.000 0.033 0.000 0.995 61 F CB 2.168 41.193 39.000 0.041 0.000 1.170 61 F HN 0.796 nan 8.300 nan 0.000 0.478 62 S N -0.448 115.387 115.700 0.225 0.000 2.481 62 S HA 0.008 4.478 4.470 -0.001 0.000 0.231 62 S C 0.053 174.745 174.600 0.154 0.000 0.996 62 S CA 0.576 58.863 58.200 0.145 0.000 0.942 62 S CB -0.804 62.463 63.200 0.111 0.000 0.768 62 S HN 0.773 nan 8.310 nan 0.000 0.520 63 E N -0.236 120.095 120.200 0.218 0.000 2.412 63 E HA 0.447 4.797 4.350 -0.001 0.000 0.279 63 E C -1.629 175.122 176.600 0.251 0.000 0.984 63 E CA -1.129 55.382 56.400 0.185 0.000 0.788 63 E CB 0.800 30.579 29.700 0.132 0.000 1.277 63 E HN 0.169 nan 8.360 nan 0.000 0.455 64 E N 1.531 121.817 120.200 0.143 0.000 2.392 64 E HA 0.176 4.526 4.350 -0.001 0.000 0.259 64 E C -1.964 174.575 176.600 -0.102 0.000 1.108 64 E CA -1.619 54.809 56.400 0.046 0.000 0.916 64 E CB 0.381 30.087 29.700 0.009 0.000 0.989 64 E HN 0.356 nan 8.360 nan 0.000 0.432 65 P HA 0.118 nan 4.420 nan 0.000 0.272 65 P C -2.542 174.639 177.300 -0.198 0.000 1.230 65 P CA -1.242 61.549 63.100 -0.515 0.000 0.788 65 P CB -0.386 30.823 31.700 -0.819 0.000 0.949 66 P HA 0.034 nan 4.420 nan 0.000 0.269 66 P C 0.105 177.426 177.300 0.036 0.000 1.217 66 P CA 0.107 63.181 63.100 -0.044 0.000 0.783 66 P CB 0.167 31.807 31.700 -0.101 0.000 0.898 67 E N 1.802 122.026 120.200 0.040 0.000 2.529 67 E HA -0.152 4.198 4.350 -0.001 0.000 0.259 67 E C -0.118 176.537 176.600 0.091 0.000 0.966 67 E CA 0.368 56.793 56.400 0.041 0.000 0.937 67 E CB -0.232 29.484 29.700 0.026 0.000 0.923 67 E HN 0.421 nan 8.360 nan 0.000 0.468 68 D N 1.397 121.798 120.400 0.002 0.000 3.079 68 D HA -0.246 4.393 4.640 -0.001 0.000 0.214 68 D C -0.995 175.135 176.300 -0.282 0.000 1.145 68 D CA 1.201 55.138 54.000 -0.106 0.000 0.958 68 D CB -1.539 39.191 40.800 -0.116 0.000 1.117 68 D HN 0.374 nan 8.370 nan 0.000 0.416 69 Y N -0.725 119.510 120.300 -0.108 0.000 2.587 69 Y HA 0.572 5.122 4.550 -0.001 0.000 0.337 69 Y C 0.683 176.463 175.900 -0.198 0.000 1.065 69 Y CA -0.731 57.287 58.100 -0.136 0.000 1.126 69 Y CB 1.836 40.213 38.460 -0.139 0.000 1.279 69 Y HN -0.036 nan 8.280 nan 0.000 0.489 70 C N 0.204 119.466 119.300 -0.062 0.000 2.889 70 C HA 0.486 4.945 4.460 -0.001 0.000 0.307 70 C C -0.977 173.898 174.990 -0.191 0.000 1.251 70 C CA -1.519 57.394 59.018 -0.175 0.000 1.593 70 C CB 1.012 28.691 27.740 -0.102 0.000 2.104 70 C HN 0.714 nan 8.230 nan 0.000 0.476 71 Y N 0.994 121.207 120.300 -0.145 0.000 2.301 71 Y HA 0.572 5.122 4.550 -0.001 0.000 0.325 71 Y C 0.338 176.115 175.900 -0.204 0.000 1.203 71 Y CA -0.414 57.553 58.100 -0.222 0.000 1.255 71 Y CB 0.720 38.933 38.460 -0.411 0.000 1.232 71 Y HN 0.543 nan 8.280 nan 0.000 0.501 72 I N 4.250 124.783 120.570 -0.062 0.000 2.465 72 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 72 I C -1.858 174.018 176.117 -0.402 0.000 1.014 72 I CA -1.038 60.116 61.300 -0.244 0.000 1.093 72 I CB 1.357 39.185 38.000 -0.287 0.000 1.267 72 I HN 0.498 nan 8.210 nan 0.000 0.431 73 L N 8.206 129.166 121.223 -0.438 0.000 2.356 73 L HA 0.660 4.999 4.340 -0.001 0.000 0.277 73 L C -1.644 175.009 176.870 -0.362 0.000 0.996 73 L CA -0.040 54.579 54.840 -0.369 0.000 0.822 73 L CB 1.446 43.334 42.059 -0.285 0.000 1.256 73 L HN 0.441 nan 8.230 nan 0.000 0.413 77 D N 5.059 125.663 120.400 0.340 0.000 2.453 77 D HA 0.472 5.112 4.640 -0.001 0.000 0.238 77 D C -1.968 174.498 176.300 0.277 0.000 1.088 77 D CA -2.344 51.865 54.000 0.348 0.000 0.854 77 D CB 2.156 43.244 40.800 0.480 0.000 1.076 77 D HN 0.402 nan 8.370 nan 0.000 0.533 78 P HA 0.078 nan 4.420 nan 0.000 0.241 78 P C -0.275 177.088 177.300 0.105 0.000 1.191 78 P CA 0.355 63.539 63.100 0.140 0.000 0.771 78 P CB 0.578 32.333 31.700 0.092 0.000 0.929 79 D N -0.472 119.997 120.400 0.116 0.000 2.755 79 D HA 0.166 4.805 4.640 -0.001 0.000 0.257 79 D C -0.632 175.636 176.300 -0.054 0.000 1.291 79 D CA -0.349 53.617 54.000 -0.056 0.000 0.836 79 D CB -0.344 40.333 40.800 -0.205 0.000 1.059 79 D HN 0.136 nan 8.370 nan 0.000 0.486 80 F N 1.874 121.829 119.950 0.008 0.000 2.443 80 F HA 0.351 4.878 4.527 -0.001 0.000 0.335 80 F C -1.723 174.094 175.800 0.029 0.000 1.104 80 F CA -2.497 55.541 58.000 0.063 0.000 1.013 80 F CB 2.101 41.158 39.000 0.096 0.000 1.136 80 F HN -0.242 nan 8.300 nan 0.000 0.470 81 P HA 0.001 nan 4.420 nan 0.000 0.225 81 P C -0.581 176.526 177.300 -0.322 0.000 1.156 81 P CA 0.784 63.273 63.100 -1.018 0.000 0.787 81 P CB 0.200 31.387 31.700 -0.855 0.000 0.802 82 S N -2.477 113.079 115.700 -0.241 0.000 2.588 82 S HA 0.534 5.003 4.470 -0.001 0.000 0.275 82 S C 0.807 175.246 174.600 -0.268 0.000 1.130 82 S CA -0.751 57.317 58.200 -0.221 0.000 0.855 82 S CB 2.518 65.643 63.200 -0.126 0.000 1.116 82 S HN -0.273 nan 8.310 nan 0.000 0.472 83 R N 1.018 121.334 120.500 -0.306 0.000 2.081 83 R HA 0.106 4.446 4.340 -0.001 0.000 0.235 83 R C 2.093 178.319 176.300 -0.123 0.000 1.131 83 R CA 1.817 57.789 56.100 -0.213 0.000 0.960 83 R CB -0.547 29.661 30.300 -0.153 0.000 0.856 83 R HN 0.802 nan 8.270 nan 0.000 0.436 84 R N -0.789 119.654 120.500 -0.096 0.000 2.153 84 R HA 0.118 4.457 4.340 -0.001 0.000 0.218 84 R C 0.485 176.741 176.300 -0.074 0.000 1.072 84 R CA 0.931 56.990 56.100 -0.068 0.000 0.990 84 R CB 0.118 30.388 30.300 -0.049 0.000 0.889 84 R HN -0.016 nan 8.270 nan 0.000 0.452 85 R N 0.871 121.318 120.500 -0.088 0.000 2.644 85 R HA 0.173 4.512 4.340 -0.001 0.000 0.271 85 R C -2.436 173.813 176.300 -0.086 0.000 1.687 85 R CA -1.232 54.821 56.100 -0.078 0.000 1.655 85 R CB 1.637 31.896 30.300 -0.068 0.000 1.285 85 R HN -0.001 nan 8.270 nan 0.000 0.643 86 P HA 0.096 nan 4.420 nan 0.000 0.218 86 P C -0.497 176.806 177.300 0.005 0.000 1.793 86 P CA -0.145 62.926 63.100 -0.049 0.000 0.941 86 P CB 0.540 32.198 31.700 -0.070 0.000 1.919 87 D N 0.819 121.221 120.400 0.003 0.000 2.264 87 D HA -0.063 4.577 4.640 -0.001 0.000 0.208 87 D C 2.019 178.377 176.300 0.097 0.000 0.966 87 D CA 1.188 55.206 54.000 0.031 0.000 0.864 87 D CB -0.354 40.453 40.800 0.012 0.000 0.933 87 D HN 0.327 nan 8.370 nan 0.000 0.499 88 G N 0.019 108.938 108.800 0.198 0.000 3.189 88 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.225 88 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.225 88 G C 0.674 175.733 174.900 0.265 0.000 1.159 88 G CA -0.524 44.770 45.100 0.323 0.000 0.763 88 G HN 0.089 nan 8.290 nan 0.000 0.549 89 R N 1.253 121.866 120.500 0.189 0.000 2.537 89 R HA 0.009 4.349 4.340 -0.001 0.000 0.281 89 R C -1.067 175.299 176.300 0.111 0.000 0.988 89 R CA 0.093 56.276 56.100 0.138 0.000 1.077 89 R CB 0.242 30.578 30.300 0.060 0.000 0.932 89 R HN -0.024 nan 8.270 nan 0.000 0.409 90 D N 3.611 124.086 120.400 0.126 0.000 2.264 90 D HA 0.024 4.663 4.640 -0.001 0.000 0.250 90 D C -0.813 175.540 176.300 0.089 0.000 1.113 90 D CA -0.043 54.051 54.000 0.157 0.000 0.871 90 D CB 0.746 41.679 40.800 0.222 0.000 1.167 90 D HN 0.438 nan 8.370 nan 0.000 0.447 91 Y N 2.080 122.317 120.300 -0.105 0.000 2.359 91 Y HA 0.246 4.796 4.550 -0.000 0.000 0.334 91 Y C -0.230 175.414 175.900 -0.427 0.000 1.058 91 Y CA -0.264 57.586 58.100 -0.417 0.000 1.244 91 Y CB 0.901 38.872 38.460 -0.815 0.000 1.187 91 Y HN 0.095 nan 8.280 nan 0.000 0.510 92 V N 7.932 127.336 119.914 -0.850 0.000 2.348 92 V HA 0.155 4.275 4.120 -0.001 0.000 0.270 92 V C 0.411 176.128 176.094 -0.628 0.000 1.037 92 V CA -0.173 61.711 62.300 -0.692 0.000 0.872 92 V CB 0.318 31.438 31.823 -1.172 0.000 1.002 92 V HN 1.000 nan 8.190 nan 0.000 0.464 93 H N 5.093 124.089 119.070 -0.123 0.000 2.448 93 H HA 0.065 4.621 4.556 -0.001 0.000 0.292 93 H C -0.221 175.110 175.328 0.005 0.000 1.035 93 H CA 1.091 57.093 56.048 -0.077 0.000 1.349 93 H CB 0.579 30.286 29.762 -0.090 0.000 1.425 93 H HN 0.666 nan 8.280 nan 0.000 0.539 94 W N -0.131 121.149 121.300 -0.033 0.000 3.818 94 W HA 0.516 5.176 4.660 -0.000 0.000 0.283 94 W C -1.862 174.747 176.519 0.151 0.000 1.265 94 W CA -1.311 56.078 57.345 0.072 0.000 1.226 94 W CB 0.711 30.315 29.460 0.240 0.000 1.281 94 W HN -0.048 nan 8.180 nan 0.000 0.539 95 A N 4.498 127.357 122.820 0.065 0.000 2.402 95 A HA 0.730 5.050 4.320 -0.001 0.000 0.291 95 A C -2.318 175.194 177.584 -0.120 0.000 1.051 95 A CA -0.589 51.480 52.037 0.052 0.000 0.716 95 A CB 1.630 20.802 19.000 0.288 0.000 1.223 95 A HN 1.164 nan 8.150 nan 0.000 0.425 96 V N 2.074 121.803 119.914 -0.308 0.000 2.709 96 V HA 0.865 4.985 4.120 -0.001 0.000 0.308 96 V C -0.553 175.459 176.094 -0.137 0.000 1.062 96 V CA -0.033 62.159 62.300 -0.179 0.000 0.901 96 V CB 2.121 33.828 31.823 -0.193 0.000 1.003 96 V HN 1.253 nan 8.190 nan 0.000 0.425 97 S N 3.907 119.583 115.700 -0.041 0.000 2.526 97 S HA 0.807 5.277 4.470 -0.001 0.000 0.293 97 S C 0.456 175.049 174.600 -0.010 0.000 1.092 97 S CA 0.549 58.727 58.200 -0.038 0.000 0.980 97 S CB 1.529 64.726 63.200 -0.005 0.000 1.048 97 S HN 2.425 nan 8.310 nan 0.000 0.483 98 G N 2.998 111.786 108.800 -0.021 0.000 2.192 98 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.193 98 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.193 98 G C -0.061 174.831 174.900 -0.013 0.000 0.999 98 G CA -0.244 44.846 45.100 -0.017 0.000 0.659 98 G HN 0.768 nan 8.290 nan 0.000 0.503 99 I N 1.107 121.678 120.570 0.002 0.000 2.668 99 I HA 0.185 4.355 4.170 -0.001 0.000 0.285 99 I C 1.384 177.471 176.117 -0.050 0.000 1.168 99 I CA 0.213 61.537 61.300 0.040 0.000 1.424 99 I CB 0.843 38.914 38.000 0.119 0.000 1.377 99 I HN -0.102 nan 8.210 nan 0.000 0.560 100 K N 3.308 123.700 120.400 -0.014 0.000 2.435 100 K HA 0.247 4.566 4.320 -0.001 0.000 0.199 100 K C 0.511 177.112 176.600 0.002 0.000 1.153 100 K CA 0.208 56.458 56.287 -0.062 0.000 0.974 100 K CB 0.479 32.959 32.500 -0.034 0.000 0.997 100 K HN 0.511 nan 8.250 nan 0.000 0.547 101 S N 0.910 116.672 115.700 0.102 0.000 2.694 101 S HA 0.270 4.740 4.470 -0.001 0.000 0.278 101 S C 0.981 175.753 174.600 0.286 0.000 1.152 101 S CA -0.409 57.880 58.200 0.149 0.000 1.010 101 S CB 1.230 64.513 63.200 0.137 0.000 1.104 101 S HN 0.006 nan 8.310 nan 0.000 0.547 102 K N 0.157 120.714 120.400 0.261 0.000 2.426 102 K HA 0.195 4.515 4.320 -0.001 0.000 0.193 102 K C 0.036 176.786 176.600 0.249 0.000 1.028 102 K CA 0.636 57.130 56.287 0.344 0.000 1.047 102 K CB 0.267 32.882 32.500 0.192 0.000 0.821 102 K HN 0.446 nan 8.250 nan 0.000 0.513 103 E N 0.933 121.243 120.200 0.183 0.000 2.256 103 E HA 0.266 4.615 4.350 -0.001 0.000 0.268 103 E C -1.812 174.853 176.600 0.108 0.000 0.877 103 E CA -0.765 55.669 56.400 0.056 0.000 0.757 103 E CB 1.942 31.661 29.700 0.031 0.000 1.183 103 E HN -0.141 nan 8.360 nan 0.000 0.418 104 L N 3.972 125.225 121.223 0.049 0.000 2.343 104 L HA 0.389 4.729 4.340 -0.001 0.000 0.278 104 L C -1.529 175.374 176.870 0.055 0.000 0.996 104 L CA -0.701 54.208 54.840 0.115 0.000 0.831 104 L CB 1.683 43.871 42.059 0.215 0.000 1.232 104 L HN 0.261 nan 8.230 nan 0.000 0.413 105 V N 5.739 125.687 119.914 0.057 0.000 2.384 105 V HA 0.400 4.519 4.120 -0.001 0.000 0.287 105 V C 0.366 176.473 176.094 0.021 0.000 1.020 105 V CA -0.888 61.425 62.300 0.021 0.000 0.850 105 V CB 1.161 32.994 31.823 0.017 0.000 0.987 105 V HN 0.767 nan 8.190 nan 0.000 0.436 106 K N 3.708 124.095 120.400 -0.022 0.000 3.035 106 K HA -0.246 4.074 4.320 -0.001 0.000 0.262 106 K C 1.102 177.695 176.600 -0.011 0.000 1.024 106 K CA 0.693 56.948 56.287 -0.054 0.000 0.748 106 K CB -1.466 31.009 32.500 -0.041 0.000 1.247 106 K HN 1.560 nan 8.250 nan 0.000 0.482 107 G N -1.225 107.622 108.800 0.079 0.000 2.179 107 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.260 107 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.260 107 G C 0.114 175.218 174.900 0.340 0.000 0.977 107 G CA 0.703 45.973 45.100 0.282 0.000 0.641 107 G HN 0.642 nan 8.290 nan 0.000 0.533 108 T N -0.460 114.215 114.554 0.201 0.000 2.786 108 T HA 0.551 4.900 4.350 -0.001 0.000 0.316 108 T C -1.773 172.999 174.700 0.121 0.000 1.503 108 T CA 0.889 63.091 62.100 0.170 0.000 1.019 108 T CB 1.808 70.764 68.868 0.147 0.000 1.415 108 T HN 0.939 nan 8.240 nan 0.000 0.496 109 D N 0.084 120.547 120.400 0.105 0.000 2.838 109 D HA 0.289 4.929 4.640 -0.001 0.000 0.334 109 D C 0.827 177.166 176.300 0.066 0.000 1.315 109 D CA -0.524 53.524 54.000 0.079 0.000 0.917 109 D CB 0.286 41.133 40.800 0.080 0.000 1.435 109 D HN 0.627 nan 8.370 nan 0.000 0.517 110 K N -0.226 120.206 120.400 0.052 0.000 2.209 110 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 110 K C 0.645 177.268 176.600 0.039 0.000 1.048 110 K CA 1.491 57.803 56.287 0.042 0.000 0.940 110 K CB -0.609 31.910 32.500 0.032 0.000 0.729 110 K HN 0.355 nan 8.250 nan 0.000 0.451 111 N N -0.113 118.611 118.700 0.041 0.000 2.424 111 N HA 0.054 4.793 4.740 -0.001 0.000 0.178 111 N C -0.324 175.207 175.510 0.035 0.000 1.060 111 N CA -0.061 53.007 53.050 0.030 0.000 0.901 111 N CB 0.269 38.769 38.487 0.023 0.000 0.979 111 N HN 0.094 nan 8.380 nan 0.000 0.451 112 C N 1.381 120.714 119.300 0.054 0.000 2.452 112 C HA 0.398 4.857 4.460 -0.001 0.000 0.379 112 C C 0.379 175.408 174.990 0.065 0.000 1.275 112 C CA -0.824 58.232 59.018 0.064 0.000 2.056 112 C CB -0.337 27.462 27.740 0.099 0.000 2.506 112 C HN 0.297 nan 8.230 nan 0.000 0.560 113 I N 2.967 123.572 120.570 0.058 0.000 2.339 113 I HA 0.195 4.365 4.170 -0.001 0.000 0.290 113 I C 0.231 176.396 176.117 0.080 0.000 0.994 113 I CA 0.228 61.569 61.300 0.067 0.000 1.191 113 I CB 1.302 39.335 38.000 0.056 0.000 1.343 113 I HN 0.594 nan 8.210 nan 0.000 0.458 114 T N 7.458 122.071 114.554 0.098 0.000 2.863 114 T HA 0.279 4.628 4.350 -0.001 0.000 0.299 114 T C 1.398 176.137 174.700 0.065 0.000 0.973 114 T CA -0.216 61.947 62.100 0.105 0.000 0.994 114 T CB 0.311 69.256 68.868 0.129 0.000 0.961 114 T HN 0.425 nan 8.240 nan 0.000 0.552 115 L N 2.976 124.245 121.223 0.076 0.000 2.179 115 L HA 0.240 4.580 4.340 -0.001 0.000 0.208 115 L C 0.466 177.363 176.870 0.045 0.000 1.096 115 L CA 1.013 55.914 54.840 0.101 0.000 0.779 115 L CB 0.013 42.150 42.059 0.131 0.000 0.922 115 L HN 0.435 nan 8.230 nan 0.000 0.443 116 L N -0.041 121.168 121.223 -0.023 0.000 2.446 116 L HA 0.393 4.732 4.340 -0.001 0.000 0.268 116 L C -2.496 174.349 176.870 -0.042 0.000 0.975 116 L CA -1.926 52.834 54.840 -0.133 0.000 0.848 116 L CB 1.863 43.872 42.059 -0.083 0.000 1.225 116 L HN -0.280 nan 8.230 nan 0.000 0.410 117 P HA -0.125 nan 4.420 nan 0.000 0.266 117 P C -0.823 176.535 177.300 0.098 0.000 1.193 117 P CA 0.069 63.139 63.100 -0.050 0.000 0.770 117 P CB 0.271 31.847 31.700 -0.207 0.000 0.836 118 Y N 3.336 123.595 120.300 -0.068 0.000 2.717 118 Y HA 0.172 4.722 4.550 -0.001 0.000 0.330 118 Y C -0.303 175.576 175.900 -0.034 0.000 1.217 118 Y CA 0.689 58.681 58.100 -0.181 0.000 1.506 118 Y CB 0.184 38.290 38.460 -0.590 0.000 1.268 118 Y HN 0.053 nan 8.280 nan 0.000 0.561 119 V N 6.792 126.433 119.914 -0.455 0.000 2.588 119 V HA 0.492 4.611 4.120 -0.001 0.000 0.304 119 V C 0.537 176.336 176.094 -0.491 0.000 1.042 119 V CA -0.575 61.570 62.300 -0.258 0.000 0.877 119 V CB 1.516 33.325 31.823 -0.024 0.000 0.996 119 V HN 1.047 nan 8.190 nan 0.000 0.425 120 G N 4.508 113.147 108.800 -0.270 0.000 2.634 120 G HA2 0.439 4.398 3.960 -0.001 0.000 0.255 120 G HA3 0.439 4.398 3.960 -0.001 0.000 0.255 120 G C -2.647 172.143 174.900 -0.183 0.000 1.205 120 G CA -1.128 43.846 45.100 -0.209 0.000 0.884 120 G HN 0.550 nan 8.290 nan 0.000 0.549 121 P HA 0.059 nan 4.420 nan 0.000 0.264 121 P C -0.179 177.080 177.300 -0.069 0.000 1.179 121 P CA 0.388 63.315 63.100 -0.289 0.000 0.763 121 P CB 0.862 32.406 31.700 -0.261 0.000 0.806 122 S N 3.497 119.206 115.700 0.015 0.000 2.426 122 S HA 0.502 4.971 4.470 -0.001 0.000 0.236 122 S C -0.642 173.943 174.600 -0.025 0.000 1.368 122 S CA -0.610 57.586 58.200 -0.005 0.000 1.154 122 S CB -1.008 62.150 63.200 -0.071 0.000 1.037 122 S HN 0.206 nan 8.310 nan 0.000 0.481 123 I N 4.629 125.122 120.570 -0.129 0.000 2.468 123 I HA 0.405 4.575 4.170 -0.001 0.000 0.285 123 I C -0.420 175.615 176.117 -0.137 0.000 1.039 123 I CA -0.980 60.171 61.300 -0.250 0.000 1.074 123 I CB 1.641 39.368 38.000 -0.455 0.000 1.228 123 I HN 0.223 nan 8.210 nan 0.000 0.436 124 K N 4.825 125.169 120.400 -0.093 0.000 2.154 124 K HA 0.304 4.624 4.320 -0.001 0.000 0.264 124 K C 0.130 176.708 176.600 -0.037 0.000 1.008 124 K CA -0.768 55.485 56.287 -0.057 0.000 0.937 124 K CB 0.828 33.297 32.500 -0.053 0.000 1.002 124 K HN 0.333 nan 8.250 nan 0.000 0.469 125 K N 0.533 120.915 120.400 -0.029 0.000 2.524 125 K HA -0.022 4.298 4.320 -0.001 0.000 0.279 125 K C 0.695 177.292 176.600 -0.004 0.000 0.993 125 K CA 1.367 57.644 56.287 -0.015 0.000 1.030 125 K CB -0.009 32.481 32.500 -0.016 0.000 0.891 125 K HN 0.823 nan 8.250 nan 0.000 0.488 126 G N 2.330 111.135 108.800 0.009 0.000 2.132 126 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.234 126 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.234 126 G C 0.420 175.332 174.900 0.020 0.000 0.989 126 G CA 0.725 45.832 45.100 0.010 0.000 0.676 126 G HN 0.694 nan 8.290 nan 0.000 0.522 127 T N -1.796 112.791 114.554 0.055 0.000 3.215 127 T HA 0.593 4.943 4.350 -0.001 0.000 0.271 127 T C 1.628 176.390 174.700 0.103 0.000 1.012 127 T CA 1.035 63.185 62.100 0.084 0.000 0.899 127 T CB 0.751 69.714 68.868 0.160 0.000 1.089 127 T HN 2.304 nan 8.240 nan 0.000 0.552 128 G N 1.636 110.487 108.800 0.085 0.000 2.741 128 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.222 128 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.222 128 G C -0.749 174.251 174.900 0.167 0.000 1.364 128 G CA -0.633 44.510 45.100 0.071 0.000 0.866 128 G HN 0.632 nan 8.290 nan 0.000 0.555 129 L N 1.290 122.591 121.223 0.130 0.000 2.305 129 L HA 0.412 4.752 4.340 -0.001 0.000 0.281 129 L C 0.727 177.716 176.870 0.199 0.000 1.085 129 L CA -0.617 54.337 54.840 0.189 0.000 0.813 129 L CB 0.947 43.088 42.059 0.138 0.000 1.157 129 L HN 0.546 nan 8.230 nan 0.000 0.436 130 H N 3.850 122.978 119.070 0.096 0.000 2.488 130 H HA 0.288 4.843 4.556 -0.001 0.000 0.322 130 H C -0.355 175.078 175.328 0.175 0.000 1.078 130 H CA -0.815 55.308 56.048 0.125 0.000 1.260 130 H CB 1.313 31.144 29.762 0.114 0.000 1.425 130 H HN 0.442 nan 8.280 nan 0.000 0.471 131 R N 3.239 123.916 120.500 0.295 0.000 3.266 131 R HA 0.137 4.476 4.340 -0.001 0.000 0.224 131 R C -0.104 176.405 176.300 0.347 0.000 1.525 131 R CA -0.465 55.853 56.100 0.364 0.000 1.364 131 R CB -0.123 30.348 30.300 0.285 0.000 1.276 131 R HN 0.386 nan 8.270 nan 0.000 0.660 132 I N 1.914 122.679 120.570 0.326 0.000 2.581 132 I HA -0.006 4.164 4.170 -0.001 0.000 0.285 132 I C 0.419 176.690 176.117 0.257 0.000 1.129 132 I CA 0.689 62.133 61.300 0.239 0.000 1.397 132 I CB 0.455 38.561 38.000 0.177 0.000 1.399 132 I HN 0.366 nan 8.210 nan 0.000 0.537 133 S N 6.773 122.550 115.700 0.129 0.000 2.536 133 S HA 0.704 5.173 4.470 -0.001 0.000 0.298 133 S C -0.731 173.806 174.600 -0.105 0.000 1.083 133 S CA -0.451 57.817 58.200 0.113 0.000 0.995 133 S CB 1.808 65.166 63.200 0.263 0.000 1.058 133 S HN 0.264 nan 8.310 nan 0.000 0.488 134 F N 1.775 121.663 119.950 -0.104 0.000 2.477 134 F HA 0.572 5.098 4.527 -0.001 0.000 0.335 134 F C -0.232 175.588 175.800 0.034 0.000 1.130 134 F CA -0.651 57.362 58.000 0.022 0.000 0.948 134 F CB 0.911 39.913 39.000 0.003 0.000 1.154 134 F HN 0.303 nan 8.300 nan 0.000 0.439 135 I N 4.792 125.584 120.570 0.371 0.000 2.389 135 I HA 0.374 4.544 4.170 -0.001 0.000 0.288 135 I C -1.180 175.063 176.117 0.211 0.000 0.999 135 I CA -0.879 60.697 61.300 0.460 0.000 1.129 135 I CB 1.864 40.206 38.000 0.570 0.000 1.288 135 I HN 0.354 nan 8.210 nan 0.000 0.444 136 L N 6.227 127.542 121.223 0.153 0.000 2.313 136 L HA 0.611 4.951 4.340 -0.001 0.000 0.283 136 L C -0.453 176.386 176.870 -0.052 0.000 1.013 136 L CA 0.474 55.283 54.840 -0.051 0.000 0.816 136 L CB 1.440 43.404 42.059 -0.158 0.000 1.236 136 L HN 0.578 nan 8.230 nan 0.000 0.419 137 S N 4.196 119.842 115.700 -0.089 0.000 2.632 137 S HA 0.680 5.150 4.470 -0.001 0.000 0.289 137 S C -0.934 173.695 174.600 0.049 0.000 1.115 137 S CA -0.722 57.460 58.200 -0.030 0.000 0.889 137 S CB 1.722 64.882 63.200 -0.067 0.000 1.116 137 S HN 0.500 nan 8.310 nan 0.000 0.486 138 L N 1.796 123.055 121.223 0.059 0.000 2.307 138 L HA 0.737 5.077 4.340 -0.001 0.000 0.282 138 L C -0.579 176.356 176.870 0.109 0.000 1.051 138 L CA -0.648 54.245 54.840 0.089 0.000 0.804 138 L CB 1.525 43.592 42.059 0.013 0.000 1.197 138 L HN 0.365 nan 8.230 nan 0.000 0.431 139 V N 3.881 123.875 119.914 0.133 0.000 2.789 139 V HA 0.359 4.479 4.120 -0.001 0.000 0.311 139 V C -0.275 175.840 176.094 0.036 0.000 1.073 139 V CA -0.897 61.459 62.300 0.094 0.000 0.921 139 V CB 2.330 34.159 31.823 0.009 0.000 1.009 139 V HN 0.679 nan 8.190 nan 0.000 0.426 140 K N 3.316 123.638 120.400 -0.131 0.000 2.489 140 K HA 0.006 4.325 4.320 -0.001 0.000 0.278 140 K C 1.002 177.431 176.600 -0.285 0.000 1.000 140 K CA 0.584 56.575 56.287 -0.493 0.000 1.012 140 K CB 0.825 33.092 32.500 -0.389 0.000 0.903 140 K HN 0.840 nan 8.250 nan 0.000 0.485 141 E N 3.338 123.350 120.200 -0.313 0.000 2.097 141 E HA -0.274 4.075 4.350 -0.001 0.000 0.196 141 E C 1.443 177.966 176.600 -0.128 0.000 1.000 141 E CA 2.229 58.524 56.400 -0.176 0.000 0.804 141 E CB 0.071 29.676 29.700 -0.158 0.000 0.740 141 E HN 0.686 nan 8.360 nan 0.000 0.454 142 E N -0.855 119.259 120.200 -0.143 0.000 2.338 142 E HA -0.161 4.188 4.350 -0.001 0.000 0.197 142 E C 0.795 177.353 176.600 -0.070 0.000 1.007 142 E CA 1.036 57.380 56.400 -0.094 0.000 0.849 142 E CB -0.144 29.500 29.700 -0.093 0.000 0.774 142 E HN 0.193 nan 8.360 nan 0.000 0.506 143 N N 1.239 119.893 118.700 -0.078 0.000 2.203 143 N HA 0.004 4.743 4.740 -0.001 0.000 0.207 143 N C 1.114 176.609 175.510 -0.025 0.000 1.130 143 N CA 0.438 53.462 53.050 -0.044 0.000 0.861 143 N CB 0.484 38.946 38.487 -0.041 0.000 1.005 143 N HN 0.412 nan 8.380 nan 0.000 0.507 144 K N -0.006 120.373 120.400 -0.035 0.000 2.280 144 K HA -0.009 4.311 4.320 -0.001 0.000 0.202 144 K C 1.274 177.879 176.600 0.008 0.000 1.047 144 K CA 1.434 57.711 56.287 -0.018 0.000 0.942 144 K CB -0.077 32.406 32.500 -0.029 0.000 0.739 144 K HN -0.025 nan 8.250 nan 0.000 0.457 145 G N 0.664 109.469 108.800 0.009 0.000 3.575 145 G HA2 0.089 4.049 3.960 -0.001 0.000 0.273 145 G HA3 0.089 4.049 3.960 -0.001 0.000 0.273 145 G C -0.434 174.482 174.900 0.026 0.000 1.053 145 G CA -0.575 44.540 45.100 0.026 0.000 0.803 145 G HN 0.169 nan 8.290 nan 0.000 0.528 146 N N 1.132 119.846 118.700 0.022 0.000 2.765 146 N HA 0.209 4.949 4.740 -0.001 0.000 0.277 146 N C -1.028 174.500 175.510 0.031 0.000 1.750 146 N CA -0.037 53.025 53.050 0.020 0.000 0.827 146 N CB 2.191 40.681 38.487 0.005 0.000 1.200 146 N HN -0.118 nan 8.380 nan 0.000 0.494 147 V N 1.103 121.049 119.914 0.053 0.000 2.318 147 V HA 0.175 4.295 4.120 -0.001 0.000 0.271 147 V C 0.994 177.128 176.094 0.066 0.000 1.030 147 V CA -0.461 61.883 62.300 0.074 0.000 0.844 147 V CB 1.343 33.242 31.823 0.128 0.000 1.015 147 V HN 0.290 nan 8.190 nan 0.000 0.460 148 T N 4.157 118.738 114.554 0.046 0.000 2.902 148 T HA 0.429 4.779 4.350 -0.001 0.000 0.301 148 T C 1.304 176.031 174.700 0.046 0.000 1.012 148 T CA 1.409 63.531 62.100 0.036 0.000 1.151 148 T CB 0.285 69.165 68.868 0.019 0.000 0.946 148 T HN 1.439 nan 8.240 nan 0.000 0.542 149 G N 2.897 111.724 108.800 0.045 0.000 2.258 149 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.233 149 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.233 149 G C 0.159 175.108 174.900 0.081 0.000 1.006 149 G CA 0.064 45.198 45.100 0.057 0.000 0.620 149 G HN 1.149 nan 8.290 nan 0.000 0.511 150 V N 2.989 122.958 119.914 0.093 0.000 2.467 150 V HA 0.393 4.513 4.120 -0.001 0.000 0.260 150 V C -1.822 174.328 176.094 0.092 0.000 0.963 150 V CA -1.103 61.258 62.300 0.102 0.000 0.856 150 V CB 1.437 33.356 31.823 0.160 0.000 1.087 150 V HN 0.286 nan 8.190 nan 0.000 0.467 151 P HA 0.124 nan 4.420 nan 0.000 0.269 151 P C 0.182 177.531 177.300 0.082 0.000 1.217 151 P CA -0.141 62.993 63.100 0.057 0.000 0.783 151 P CB 1.138 32.856 31.700 0.031 0.000 0.898 152 L N 1.269 122.531 121.223 0.065 0.000 2.559 152 L HA -0.045 4.295 4.340 -0.001 0.000 0.282 152 L C 1.075 178.016 176.870 0.117 0.000 1.232 152 L CA 0.079 54.973 54.840 0.090 0.000 0.885 152 L CB -0.592 41.499 42.059 0.053 0.000 1.131 152 L HN 0.406 nan 8.230 nan 0.000 0.498 153 Y N 3.435 123.754 120.300 0.030 0.000 2.442 153 Y HA 0.079 4.629 4.550 -0.001 0.000 0.330 153 Y C 0.978 176.898 175.900 0.034 0.000 1.129 153 Y CA 0.018 58.144 58.100 0.043 0.000 1.365 153 Y CB 0.348 38.847 38.460 0.065 0.000 1.233 153 Y HN 0.521 nan 8.280 nan 0.000 0.529 154 R N 3.859 124.078 120.500 -0.469 0.000 2.566 154 R HA 0.321 4.661 4.340 -0.001 0.000 0.388 154 R C -0.175 175.894 176.300 -0.386 0.000 0.989 154 R CA 0.186 56.070 56.100 -0.359 0.000 1.164 154 R CB 0.826 30.898 30.300 -0.380 0.000 1.459 154 R HN 0.957 nan 8.270 nan 0.000 0.553 155 G N 0.937 109.036 108.800 -1.168 0.000 2.555 155 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.686 155 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.686 155 G C 0.054 174.785 174.900 -0.282 0.000 1.275 155 G CA -0.828 43.885 45.100 -0.644 0.000 0.871 155 G HN 0.020 nan 8.290 nan 0.000 0.603 156 E N -0.443 119.761 120.200 0.007 0.000 2.268 156 E HA -0.106 4.244 4.350 -0.001 0.000 0.195 156 E C 1.826 178.417 176.600 -0.016 0.000 0.995 156 E CA 1.477 57.917 56.400 0.067 0.000 0.836 156 E CB -0.094 29.662 29.700 0.093 0.000 0.763 156 E HN 0.720 nan 8.360 nan 0.000 0.491 157 H N -0.695 118.270 119.070 -0.174 0.000 2.491 157 H HA -0.109 4.446 4.556 -0.001 0.000 0.290 157 H C 0.856 175.935 175.328 -0.416 0.000 1.050 157 H CA 1.332 57.173 56.048 -0.345 0.000 1.309 157 H CB -0.046 29.387 29.762 -0.549 0.000 1.392 157 H HN 0.148 nan 8.280 nan 0.000 0.554 158 Y N -0.658 119.557 120.300 -0.141 0.000 2.458 158 Y HA 0.206 4.755 4.550 -0.001 0.000 0.256 158 Y C -0.107 175.712 175.900 -0.135 0.000 1.159 158 Y CA -0.403 57.600 58.100 -0.161 0.000 1.261 158 Y CB 0.475 38.881 38.460 -0.089 0.000 1.119 158 Y HN 0.174 nan 8.280 nan 0.000 0.524 159 I N -4.322 116.234 120.570 -0.022 0.000 3.174 159 I HA 0.717 4.887 4.170 -0.001 0.000 0.313 159 I C -0.520 175.542 176.117 -0.093 0.000 1.155 159 I CA -1.225 60.054 61.300 -0.035 0.000 0.977 159 I CB 2.057 40.065 38.000 0.015 0.000 1.248 159 I HN -0.347 nan 8.210 nan 0.000 0.453 160 T N 0.629 115.108 114.554 -0.125 0.000 2.893 160 T HA 0.512 4.862 4.350 -0.001 0.000 0.293 160 T C 0.494 175.019 174.700 -0.291 0.000 1.027 160 T CA -0.596 61.403 62.100 -0.167 0.000 0.988 160 T CB 1.295 70.086 68.868 -0.129 0.000 1.043 160 T HN 0.658 nan 8.240 nan 0.000 0.461 161 R N 2.305 122.546 120.500 -0.432 0.000 2.240 161 R HA 0.178 4.517 4.340 -0.001 0.000 0.203 161 R C 0.605 176.376 176.300 -0.882 0.000 1.011 161 R CA 0.242 55.836 56.100 -0.844 0.000 1.007 161 R CB -0.688 28.798 30.300 -1.356 0.000 0.911 161 R HN 0.446 nan 8.270 nan 0.000 0.468 162 V N 2.623 122.257 119.914 -0.468 0.000 2.614 162 V HA 0.063 4.182 4.120 -0.001 0.000 0.291 162 V C 0.802 176.823 176.094 -0.122 0.000 1.049 162 V CA -0.348 61.828 62.300 -0.206 0.000 1.038 162 V CB 0.678 32.505 31.823 0.006 0.000 0.980 162 V HN 0.381 nan 8.190 nan 0.000 0.481 163 K N 3.961 124.343 120.400 -0.029 0.000 3.077 163 K HA -0.254 4.066 4.320 -0.001 0.000 0.264 163 K C 0.081 176.714 176.600 0.055 0.000 1.008 163 K CA 0.646 56.952 56.287 0.032 0.000 0.740 163 K CB -1.398 31.124 32.500 0.036 0.000 1.273 163 K HN 0.710 nan 8.250 nan 0.000 0.477 164 F N 0.475 120.315 119.950 -0.182 0.000 2.773 164 F HA -0.289 4.237 4.527 -0.001 0.000 0.251 164 F C 0.497 176.187 175.800 -0.183 0.000 1.020 164 F CA 1.328 59.198 58.000 -0.217 0.000 0.924 164 F CB -1.283 37.598 39.000 -0.198 0.000 0.919 164 F HN 0.588 nan 8.300 nan 0.000 0.846 165 N N 1.881 120.480 118.700 -0.169 0.000 2.727 165 N HA -0.324 4.416 4.740 -0.001 0.000 0.249 165 N C 0.227 175.728 175.510 -0.015 0.000 1.048 165 N CA 1.707 54.696 53.050 -0.103 0.000 0.714 165 N CB -1.558 36.872 38.487 -0.096 0.000 0.959 165 N HN 0.853 nan 8.380 nan 0.000 0.544 166 N N -2.864 115.831 118.700 -0.008 0.000 2.741 166 N HA -0.243 4.496 4.740 -0.001 0.000 0.250 166 N C -0.120 175.408 175.510 0.030 0.000 1.115 166 N CA 0.897 53.952 53.050 0.009 0.000 0.724 166 N CB -1.606 36.878 38.487 -0.005 0.000 1.090 166 N HN 0.562 nan 8.380 nan 0.000 0.558 167 C N -0.373 118.965 119.300 0.063 0.000 3.038 167 C HA 0.206 4.665 4.460 -0.001 0.000 0.279 167 C C 1.401 176.402 174.990 0.020 0.000 1.276 167 C CA -0.195 58.848 59.018 0.042 0.000 1.697 167 C CB 0.025 27.796 27.740 0.051 0.000 2.032 167 C HN 0.490 nan 8.230 nan 0.000 0.636 168 Q N 0.406 120.237 119.800 0.052 0.000 3.147 168 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 168 Q C 0.446 176.476 176.000 0.050 0.000 2.797 168 Q CA 2.480 58.309 55.803 0.044 0.000 0.245 168 Q CB -2.052 26.700 28.738 0.023 0.000 0.196 168 Q HN 0.772 nan 8.270 nan 0.000 0.449 169 S N -1.018 114.657 115.700 -0.041 0.000 2.564 169 S HA 0.848 5.318 4.470 -0.001 0.000 0.274 169 S C 0.792 175.095 174.600 -0.496 0.000 1.124 169 S CA 0.049 58.185 58.200 -0.106 0.000 0.869 169 S CB 2.160 65.359 63.200 -0.003 0.000 1.105 169 S HN 0.636 nan 8.310 nan 0.000 0.472 170 A N 1.158 123.630 122.820 -0.580 0.000 1.883 170 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 170 A C 1.811 179.234 177.584 -0.269 0.000 1.186 170 A CA 1.918 53.464 52.037 -0.818 0.000 0.624 170 A CB -1.540 17.354 19.000 -0.178 0.000 0.822 170 A HN 1.112 nan 8.150 nan 0.000 0.444 171 Y N 1.043 121.280 120.300 -0.106 0.000 2.165 171 Y HA -0.286 4.263 4.550 -0.001 0.000 0.286 171 Y C 2.337 178.207 175.900 -0.050 0.000 1.155 171 Y CA 2.220 60.333 58.100 0.022 0.000 1.164 171 Y CB -0.327 38.188 38.460 0.093 0.000 0.978 171 Y HN 0.452 nan 8.280 nan 0.000 0.513 172 N N -0.079 118.594 118.700 -0.045 0.000 2.069 172 N HA -0.192 4.548 4.740 -0.001 0.000 0.191 172 N C 1.730 177.127 175.510 -0.189 0.000 1.031 172 N CA 1.950 54.938 53.050 -0.103 0.000 0.852 172 N CB -0.584 37.877 38.487 -0.044 0.000 1.018 172 N HN 0.268 nan 8.380 nan 0.000 0.423 173 V N 0.852 120.605 119.914 -0.268 0.000 2.332 173 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 173 V C 2.253 178.286 176.094 -0.102 0.000 1.055 173 V CA 1.494 63.669 62.300 -0.208 0.000 1.038 173 V CB -0.481 31.116 31.823 -0.377 0.000 0.651 173 V HN 0.337 nan 8.190 nan 0.000 0.450 174 I N -0.095 120.409 120.570 -0.111 0.000 2.179 174 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 174 I C 1.755 177.768 176.117 -0.173 0.000 1.088 174 I CA 0.931 62.183 61.300 -0.079 0.000 1.357 174 I CB -0.320 37.636 38.000 -0.072 0.000 1.051 174 I HN 0.515 nan 8.210 nan 0.000 0.409 181 I N 4.804 125.337 120.570 -0.061 0.000 2.556 181 I HA 0.014 4.183 4.170 -0.001 0.000 0.284 181 I C 1.346 177.431 176.117 -0.053 0.000 1.114 181 I CA 0.036 61.305 61.300 -0.053 0.000 1.418 181 I CB 1.131 39.052 38.000 -0.131 0.000 1.394 181 I HN 0.556 nan 8.210 nan 0.000 0.552 182 V N 2.180 122.084 119.914 -0.015 0.000 3.426 182 V HA 0.596 4.716 4.120 -0.001 0.000 0.279 182 V C 0.429 176.536 176.094 0.021 0.000 1.544 182 V CA 0.290 62.587 62.300 -0.005 0.000 1.017 182 V CB 0.252 32.086 31.823 0.019 0.000 0.821 182 V HN 0.774 nan 8.190 nan 0.000 0.432 183 G N -0.427 108.410 108.800 0.062 0.000 2.698 183 G HA2 0.671 4.631 3.960 -0.001 0.000 0.293 183 G HA3 0.671 4.631 3.960 -0.001 0.000 0.293 183 G C -2.173 172.922 174.900 0.325 0.000 1.437 183 G CA -0.692 44.491 45.100 0.139 0.000 0.852 183 G HN 0.353 nan 8.290 nan 0.000 0.499 184 F N 0.910 120.965 119.950 0.175 0.000 2.650 184 F HA 0.698 5.225 4.527 -0.001 0.000 0.310 184 F C -1.416 174.538 175.800 0.256 0.000 1.112 184 F CA -0.824 57.339 58.000 0.271 0.000 0.986 184 F CB 2.401 41.608 39.000 0.347 0.000 1.285 184 F HN 0.588 nan 8.300 nan 0.000 0.440 185 N N 3.353 121.779 118.700 -0.456 0.000 2.708 185 N HA 0.559 5.298 4.740 -0.001 0.000 0.257 185 N C -2.088 173.302 175.510 -0.200 0.000 1.373 185 N CA -0.291 52.637 53.050 -0.203 0.000 0.843 185 N CB 2.758 41.173 38.487 -0.121 0.000 1.503 185 N HN 0.814 nan 8.380 nan 0.000 0.504 186 W N 0.530 121.695 121.300 -0.226 0.000 3.005 186 W HA 0.682 5.342 4.660 -0.001 0.000 0.343 186 W C -1.334 175.245 176.519 0.100 0.000 1.243 186 W CA -0.930 56.406 57.345 -0.015 0.000 1.186 186 W CB 0.039 29.511 29.460 0.019 0.000 1.453 186 W HN 0.723 nan 8.180 nan 0.000 0.575 187 C N 0.131 119.476 119.300 0.076 0.000 3.213 187 C HA 0.817 5.276 4.460 -0.001 0.000 0.319 187 C C -0.511 174.569 174.990 0.150 0.000 1.386 187 C CA -0.750 58.229 59.018 -0.065 0.000 1.494 187 C CB 1.577 29.342 27.740 0.040 0.000 1.905 187 C HN 0.943 nan 8.230 nan 0.000 0.456 191 R N 2.041 122.514 120.500 -0.046 0.000 2.234 191 R HA 0.265 4.604 4.340 -0.001 0.000 0.324 191 R C -0.456 175.830 176.300 -0.025 0.000 1.054 191 R CA -0.454 55.618 56.100 -0.048 0.000 0.912 191 R CB 0.870 31.135 30.300 -0.059 0.000 1.030 191 R HN 0.573 nan 8.270 nan 0.000 0.455 192 K N 0.000 120.385 120.400 -0.026 0.000 2.780 192 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 192 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 192 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543