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 2b0e_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTXXXXX DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXXLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.651 174.600 0.084 0.000 1.055 2 S CA 0.000 58.317 58.200 0.194 0.000 1.107 2 S CB 0.000 63.242 63.200 0.070 0.000 0.593 3 L N 5.406 126.571 121.223 -0.096 0.000 1.989 3 L HA 0.124 4.449 4.340 -0.025 0.000 0.211 3 L C 2.444 179.181 176.870 -0.222 0.000 1.071 3 L CA 2.581 57.105 54.840 -0.527 0.000 0.749 3 L CB -0.723 41.180 42.059 -0.260 0.000 0.890 3 L HN 0.863 nan 8.230 nan 0.000 0.431 4 R N -0.880 119.562 120.500 -0.096 0.000 2.083 4 R HA -0.167 4.158 4.340 -0.025 0.000 0.237 4 R C 2.202 178.336 176.300 -0.277 0.000 1.137 4 R CA 1.890 57.762 56.100 -0.380 0.000 0.951 4 R CB -0.326 29.618 30.300 -0.593 0.000 0.851 4 R HN 0.529 nan 8.270 nan 0.000 0.434 5 S N 0.972 116.574 115.700 -0.164 0.000 2.353 5 S HA -0.144 4.311 4.470 -0.025 0.000 0.222 5 S C 1.372 175.920 174.600 -0.088 0.000 1.035 5 S CA 1.627 59.759 58.200 -0.114 0.000 1.025 5 S CB -0.377 62.793 63.200 -0.050 0.000 0.902 5 S HN 0.433 nan 8.310 nan 0.000 0.440 6 D N 1.004 121.369 120.400 -0.058 0.000 2.144 6 D HA -0.026 4.599 4.640 -0.025 0.000 0.200 6 D C 1.877 178.147 176.300 -0.050 0.000 0.978 6 D CA 0.446 54.435 54.000 -0.018 0.000 0.833 6 D CB -0.417 40.428 40.800 0.074 0.000 0.961 6 D HN 0.175 nan 8.370 nan 0.000 0.470 7 L N 0.643 121.805 121.223 -0.102 0.000 2.005 7 L HA -0.077 4.249 4.340 -0.025 0.000 0.207 7 L C 2.051 178.877 176.870 -0.074 0.000 1.072 7 L CA 1.188 55.977 54.840 -0.085 0.000 0.744 7 L CB -0.675 41.337 42.059 -0.078 0.000 0.895 7 L HN -0.062 nan 8.230 nan 0.000 0.433 8 I N -0.162 120.340 120.570 -0.113 0.000 2.394 8 I HA -0.264 3.892 4.170 -0.025 0.000 0.251 8 I C 2.083 178.192 176.117 -0.014 0.000 1.136 8 I CA 1.455 62.706 61.300 -0.082 0.000 1.425 8 I CB -0.692 37.227 38.000 -0.136 0.000 1.079 8 I HN 0.416 nan 8.210 nan 0.000 0.425 9 N N 0.176 118.856 118.700 -0.033 0.000 2.188 9 N HA -0.109 4.616 4.740 -0.025 0.000 0.184 9 N C 1.927 177.478 175.510 0.069 0.000 1.018 9 N CA 1.066 54.118 53.050 0.003 0.000 0.858 9 N CB -0.225 38.250 38.487 -0.021 0.000 0.989 9 N HN 0.452 nan 8.380 nan 0.000 0.426 10 A N 1.162 124.005 122.820 0.039 0.000 1.898 10 A HA -0.076 4.229 4.320 -0.025 0.000 0.216 10 A C 2.123 179.747 177.584 0.066 0.000 1.181 10 A CA 1.023 53.086 52.037 0.044 0.000 0.620 10 A CB -0.667 18.337 19.000 0.008 0.000 0.819 10 A HN 0.144 nan 8.150 nan 0.000 0.442 11 L N -2.465 118.794 121.223 0.060 0.000 2.027 11 L HA -0.165 4.160 4.340 -0.025 0.000 0.206 11 L C 2.573 179.526 176.870 0.139 0.000 1.074 11 L CA 1.753 56.644 54.840 0.084 0.000 0.745 11 L CB -0.735 41.335 42.059 0.019 0.000 0.898 11 L HN 0.538 nan 8.230 nan 0.000 0.433 12 Y N 0.892 121.195 120.300 0.004 0.000 2.207 12 Y HA -0.342 4.193 4.550 -0.025 0.000 0.287 12 Y C 2.336 178.264 175.900 0.048 0.000 1.156 12 Y CA 2.088 60.196 58.100 0.014 0.000 1.182 12 Y CB -0.070 38.392 38.460 0.003 0.000 0.979 12 Y HN 0.277 nan 8.280 nan 0.000 0.521 13 D N -0.477 120.070 120.400 0.245 0.000 2.103 13 D HA -0.182 4.444 4.640 -0.025 0.000 0.199 13 D C 2.047 178.440 176.300 0.155 0.000 0.978 13 D CA 1.439 55.544 54.000 0.174 0.000 0.829 13 D CB -0.164 40.726 40.800 0.150 0.000 0.981 13 D HN 0.355 nan 8.370 nan 0.000 0.464 14 E N 0.521 120.834 120.200 0.188 0.000 2.058 14 E HA -0.210 4.125 4.350 -0.025 0.000 0.194 14 E C 1.868 178.755 176.600 0.479 0.000 0.997 14 E CA 1.290 57.864 56.400 0.291 0.000 0.801 14 E CB -0.454 29.277 29.700 0.051 0.000 0.746 14 E HN 0.357 nan 8.360 nan 0.000 0.450 15 N N -0.432 118.500 118.700 0.387 0.000 2.061 15 N HA -0.281 4.444 4.740 -0.025 0.000 0.193 15 N C 1.876 177.428 175.510 0.069 0.000 1.030 15 N CA 1.560 54.748 53.050 0.229 0.000 0.856 15 N CB -0.096 38.397 38.487 0.010 0.000 1.023 15 N HN 0.116 nan 8.380 nan 0.000 0.424 16 Q N 0.532 120.325 119.800 -0.011 0.000 2.124 16 Q HA -0.062 4.263 4.340 -0.025 0.000 0.202 16 Q C 2.030 178.012 176.000 -0.030 0.000 0.977 16 Q CA 2.394 58.159 55.803 -0.064 0.000 0.850 16 Q CB -0.241 28.445 28.738 -0.086 0.000 0.901 16 Q HN 0.457 nan 8.270 nan 0.000 0.429 17 K N -1.516 118.877 120.400 -0.012 0.000 2.361 17 K HA 0.141 4.446 4.320 -0.025 0.000 0.194 17 K C -0.351 175.991 176.600 -0.431 0.000 1.032 17 K CA 0.599 56.746 56.287 -0.234 0.000 1.048 17 K CB 0.241 32.529 32.500 -0.353 0.000 0.842 17 K HN 0.279 nan 8.250 nan 0.000 0.526 18 Y N 0.079 120.485 120.300 0.177 0.000 2.442 18 Y HA 0.471 5.007 4.550 -0.023 0.000 0.344 18 Y C -1.118 174.896 175.900 0.190 0.000 0.976 18 Y CA -1.903 56.330 58.100 0.223 0.000 1.040 18 Y CB 2.299 40.963 38.460 0.340 0.000 1.228 18 Y HN 0.028 nan 8.280 nan 0.000 0.451 19 D N 2.261 122.836 120.400 0.293 0.000 2.471 19 D HA 0.360 4.985 4.640 -0.025 0.000 0.245 19 D C -0.671 175.760 176.300 0.218 0.000 1.116 19 D CA -0.332 53.798 54.000 0.216 0.000 0.853 19 D CB 2.133 43.048 40.800 0.192 0.000 1.123 19 D HN 0.179 nan 8.370 nan 0.000 0.540 20 V N 1.630 121.650 119.914 0.177 0.000 2.740 20 V HA 0.085 4.191 4.120 -0.025 0.000 0.303 20 V C 1.487 177.669 176.094 0.146 0.000 1.054 20 V CA -0.157 62.234 62.300 0.153 0.000 1.106 20 V CB 0.953 32.822 31.823 0.077 0.000 0.957 20 V HN 0.914 nan 8.190 nan 0.000 0.486 21 C N 1.040 120.380 119.300 0.065 0.000 4.015 21 C HA 0.753 5.198 4.460 -0.025 0.000 0.323 21 C C 0.609 175.585 174.990 -0.023 0.000 1.724 21 C CA 0.043 59.052 59.018 -0.015 0.000 1.828 21 C CB -0.591 27.110 27.740 -0.065 0.000 3.083 21 C HN 1.235 nan 8.230 nan 0.000 0.640 22 G N 1.209 110.021 108.800 0.019 0.000 2.356 22 G HA2 0.519 4.464 3.960 -0.025 0.000 0.294 22 G HA3 0.519 4.464 3.960 -0.025 0.000 0.294 22 G C -1.565 173.378 174.900 0.072 0.000 1.423 22 G CA -0.226 44.900 45.100 0.043 0.000 0.806 22 G HN 0.952 nan 8.290 nan 0.000 0.527 23 I N -1.129 119.512 120.570 0.118 0.000 2.412 23 I HA 0.864 5.020 4.170 -0.025 0.000 0.296 23 I C -0.518 175.713 176.117 0.189 0.000 0.987 23 I CA -1.096 60.281 61.300 0.128 0.000 1.180 23 I CB 1.922 39.984 38.000 0.104 0.000 1.340 23 I HN 0.576 nan 8.210 nan 0.000 0.455 24 I N 4.852 125.505 120.570 0.138 0.000 2.603 24 I HA 0.516 4.671 4.170 -0.025 0.000 0.300 24 I C 0.202 176.401 176.117 0.138 0.000 1.017 24 I CA -0.309 61.072 61.300 0.134 0.000 1.098 24 I CB 2.079 40.126 38.000 0.077 0.000 1.279 24 I HN 0.940 nan 8.210 nan 0.000 0.437 25 S N 5.059 120.852 115.700 0.154 0.000 2.687 25 S HA 0.560 5.015 4.470 -0.025 0.000 0.283 25 S C 0.976 175.621 174.600 0.075 0.000 1.170 25 S CA -0.146 58.132 58.200 0.129 0.000 1.008 25 S CB 1.699 65.010 63.200 0.186 0.000 1.026 25 S HN 0.833 nan 8.310 nan 0.000 0.541 26 A N 0.668 123.521 122.820 0.056 0.000 2.024 26 A HA -0.076 4.229 4.320 -0.025 0.000 0.220 26 A C 1.623 179.228 177.584 0.035 0.000 1.164 26 A CA 1.659 53.719 52.037 0.038 0.000 0.643 26 A CB -0.959 18.058 19.000 0.029 0.000 0.806 26 A HN 0.865 nan 8.150 nan 0.000 0.451 27 E N -1.248 118.977 120.200 0.042 0.000 2.502 27 E HA 0.313 4.649 4.350 -0.025 0.000 0.194 27 E C 1.236 177.852 176.600 0.027 0.000 1.062 27 E CA 0.692 57.111 56.400 0.033 0.000 0.867 27 E CB -0.300 29.422 29.700 0.036 0.000 0.888 27 E HN 0.757 nan 8.360 nan 0.000 0.510 28 G N 0.892 109.712 108.800 0.033 0.000 2.176 28 G HA2 -0.370 3.576 3.960 -0.025 0.000 0.253 28 G HA3 -0.370 3.576 3.960 -0.025 0.000 0.253 28 G C 0.299 175.203 174.900 0.006 0.000 0.979 28 G CA 0.269 45.383 45.100 0.023 0.000 0.641 28 G HN 0.284 nan 8.290 nan 0.000 0.530 29 K N 0.392 120.791 120.400 -0.001 0.000 2.249 29 K HA 0.637 4.942 4.320 -0.025 0.000 0.280 29 K C 0.155 176.669 176.600 -0.143 0.000 1.033 29 K CA -0.534 55.693 56.287 -0.100 0.000 0.946 29 K CB 0.283 32.699 32.500 -0.139 0.000 1.005 29 K HN 0.251 nan 8.250 nan 0.000 0.469 30 I N 4.565 124.999 120.570 -0.227 0.000 2.406 30 I HA 0.223 4.378 4.170 -0.025 0.000 0.290 30 I C -1.105 174.843 176.117 -0.280 0.000 0.999 30 I CA -1.017 60.204 61.300 -0.132 0.000 1.124 30 I CB 1.136 39.145 38.000 0.015 0.000 1.289 30 I HN 0.516 nan 8.210 nan 0.000 0.441 31 Y N 6.101 126.443 120.300 0.071 0.000 2.331 31 Y HA 0.440 4.980 4.550 -0.017 0.000 0.338 31 Y C -2.302 173.636 175.900 0.063 0.000 0.992 31 Y CA -2.741 55.397 58.100 0.064 0.000 1.121 31 Y CB 0.865 39.341 38.460 0.027 0.000 1.184 31 Y HN 0.343 nan 8.280 nan 0.000 0.469 32 P HA 0.085 nan 4.420 nan 0.000 0.271 32 P C -0.461 176.880 177.300 0.068 0.000 1.233 32 P CA -0.056 63.110 63.100 0.111 0.000 0.789 32 P CB 0.737 32.522 31.700 0.141 0.000 0.951 33 L N 0.328 121.556 121.223 0.008 0.000 2.431 33 L HA 0.632 4.957 4.340 -0.025 0.000 0.260 33 L C 1.183 178.029 176.870 -0.040 0.000 1.098 33 L CA -0.510 54.316 54.840 -0.024 0.000 0.800 33 L CB 0.623 42.651 42.059 -0.051 0.000 1.210 33 L HN 0.409 nan 8.230 nan 0.000 0.465 34 G N -1.260 107.503 108.800 -0.061 0.000 2.491 34 G HA2 0.486 4.431 3.960 -0.025 0.000 0.327 34 G HA3 0.486 4.431 3.960 -0.025 0.000 0.327 34 G C 0.245 175.089 174.900 -0.093 0.000 1.189 34 G CA 0.185 45.248 45.100 -0.062 0.000 0.956 34 G HN 0.771 nan 8.290 nan 0.000 0.491 35 S N -0.683 114.974 115.700 -0.072 0.000 2.597 35 S HA 0.255 4.710 4.470 -0.025 0.000 0.224 35 S C 0.700 175.258 174.600 -0.070 0.000 0.955 35 S CA -0.141 58.019 58.200 -0.067 0.000 0.933 35 S CB -0.052 63.144 63.200 -0.007 0.000 0.788 35 S HN 0.525 nan 8.310 nan 0.000 0.488 36 D N 0.742 121.086 120.400 -0.093 0.000 2.382 36 D HA 0.198 4.823 4.640 -0.025 0.000 0.245 36 D C 0.985 177.233 176.300 -0.086 0.000 1.120 36 D CA 0.188 54.136 54.000 -0.087 0.000 0.890 36 D CB 1.308 42.062 40.800 -0.077 0.000 1.201 36 D HN 0.052 nan 8.370 nan 0.000 0.433 37 T N 3.016 117.559 114.554 -0.019 0.000 2.915 37 T HA -0.114 4.221 4.350 -0.025 0.000 0.269 37 T C 1.939 176.624 174.700 -0.025 0.000 1.071 37 T CA 1.986 64.131 62.100 0.074 0.000 1.132 37 T CB -0.084 68.872 68.868 0.146 0.000 0.878 37 T HN 0.575 nan 8.240 nan 0.000 0.479 38 K N 1.095 121.471 120.400 -0.041 0.000 2.063 38 K HA -0.082 4.223 4.320 -0.025 0.000 0.208 38 K C 2.427 178.972 176.600 -0.091 0.000 1.048 38 K CA 1.742 58.002 56.287 -0.046 0.000 0.928 38 K CB -1.384 31.093 32.500 -0.039 0.000 0.713 38 K HN 0.352 nan 8.250 nan 0.000 0.442 39 V N 1.052 120.889 119.914 -0.128 0.000 2.255 39 V HA -0.144 3.961 4.120 -0.025 0.000 0.243 39 V C 2.577 178.498 176.094 -0.287 0.000 1.038 39 V CA 1.624 63.822 62.300 -0.170 0.000 1.008 39 V CB -0.460 31.269 31.823 -0.156 0.000 0.645 39 V HN 0.500 nan 8.190 nan 0.000 0.449 40 L N 1.176 122.146 121.223 -0.423 0.000 2.079 40 L HA -0.182 4.144 4.340 -0.025 0.000 0.210 40 L C 2.747 179.067 176.870 -0.918 0.000 1.081 40 L CA 1.860 56.197 54.840 -0.839 0.000 0.752 40 L CB -0.795 40.609 42.059 -1.092 0.000 0.896 40 L HN 0.578 nan 8.230 nan 0.000 0.433 41 S N -1.828 113.636 115.700 -0.394 0.000 2.383 41 S HA -0.178 4.277 4.470 -0.025 0.000 0.227 41 S C 1.946 176.459 174.600 -0.146 0.000 1.026 41 S CA 1.606 59.714 58.200 -0.154 0.000 0.981 41 S CB -0.689 62.527 63.200 0.028 0.000 0.818 41 S HN 0.319 nan 8.310 nan 0.000 0.472 42 T N 2.590 117.047 114.554 -0.161 0.000 2.821 42 T HA 0.098 4.433 4.350 -0.025 0.000 0.267 42 T C 1.685 176.314 174.700 -0.118 0.000 1.046 42 T CA 1.154 63.193 62.100 -0.100 0.000 1.139 42 T CB -0.303 68.512 68.868 -0.089 0.000 0.871 42 T HN 0.268 nan 8.240 nan 0.000 0.454 43 I N 0.864 121.285 120.570 -0.249 0.000 2.163 43 I HA -0.053 4.102 4.170 -0.025 0.000 0.240 43 I C 2.060 178.098 176.117 -0.131 0.000 1.081 43 I CA 1.310 62.471 61.300 -0.231 0.000 1.353 43 I CB -1.355 36.402 38.000 -0.406 0.000 1.054 43 I HN 0.199 nan 8.210 nan 0.000 0.407 44 F N 1.486 121.257 119.950 -0.299 0.000 2.202 44 F HA -0.165 4.349 4.527 -0.022 0.000 0.301 44 F C 2.593 178.244 175.800 -0.249 0.000 1.082 44 F CA 0.805 58.476 58.000 -0.550 0.000 1.313 44 F CB -1.177 37.203 39.000 -1.034 0.000 1.024 44 F HN 0.277 nan 8.300 nan 0.000 0.495 45 E N 0.075 120.329 120.200 0.089 0.000 2.072 45 E HA -0.136 4.199 4.350 -0.025 0.000 0.190 45 E C 2.369 179.102 176.600 0.222 0.000 0.982 45 E CA 0.778 57.295 56.400 0.194 0.000 0.803 45 E CB -0.284 29.505 29.700 0.149 0.000 0.755 45 E HN 0.348 nan 8.360 nan 0.000 0.453 46 L N 0.063 121.376 121.223 0.151 0.000 2.093 46 L HA -0.151 4.175 4.340 -0.025 0.000 0.208 46 L C 2.385 179.361 176.870 0.175 0.000 1.085 46 L CA 0.769 55.695 54.840 0.145 0.000 0.755 46 L CB -0.342 41.772 42.059 0.090 0.000 0.904 46 L HN 0.130 nan 8.230 nan 0.000 0.435 47 F N 0.413 120.382 119.950 0.032 0.000 2.234 47 F HA -0.191 4.320 4.527 -0.027 0.000 0.299 47 F C 2.510 178.335 175.800 0.043 0.000 1.087 47 F CA 1.506 59.521 58.000 0.026 0.000 1.340 47 F CB 0.001 39.022 39.000 0.035 0.000 1.031 47 F HN -0.066 nan 8.300 nan 0.000 0.500 48 S N 0.346 116.186 115.700 0.233 0.000 2.414 48 S HA -0.058 4.397 4.470 -0.025 0.000 0.227 48 S C 1.914 176.485 174.600 -0.049 0.000 1.022 48 S CA 0.403 58.680 58.200 0.129 0.000 0.958 48 S CB -0.209 63.140 63.200 0.248 0.000 0.797 48 S HN 0.359 nan 8.310 nan 0.000 0.493 49 R N 1.590 122.114 120.500 0.041 0.000 2.115 49 R HA -0.123 4.202 4.340 -0.025 0.000 0.239 49 R C -0.554 175.694 176.300 -0.086 0.000 1.133 49 R CA 1.819 57.927 56.100 0.012 0.000 0.935 49 R CB -2.177 28.268 30.300 0.242 0.000 0.853 49 R HN 0.414 nan 8.270 nan 0.000 0.433 50 P HA -0.111 nan 4.420 nan 0.000 0.217 50 P C 1.347 178.576 177.300 -0.118 0.000 1.150 50 P CA 1.286 64.331 63.100 -0.091 0.000 0.832 50 P CB -0.074 31.559 31.700 -0.112 0.000 0.787 51 I N 0.001 120.478 120.570 -0.154 0.000 2.226 51 I HA -0.195 3.960 4.170 -0.025 0.000 0.245 51 I C 2.716 178.757 176.117 -0.126 0.000 1.100 51 I CA 1.304 62.525 61.300 -0.133 0.000 1.374 51 I CB -1.045 36.875 38.000 -0.134 0.000 1.057 51 I HN -0.173 nan 8.210 nan 0.000 0.413 52 I N 0.142 120.593 120.570 -0.198 0.000 2.226 52 I HA -0.319 3.837 4.170 -0.025 0.000 0.245 52 I C 2.187 178.206 176.117 -0.163 0.000 1.100 52 I CA 1.574 62.725 61.300 -0.248 0.000 1.374 52 I CB -0.534 37.133 38.000 -0.555 0.000 1.057 52 I HN 0.291 nan 8.210 nan 0.000 0.413 53 N N 0.720 119.339 118.700 -0.134 0.000 2.120 53 N HA -0.208 4.517 4.740 -0.025 0.000 0.188 53 N C 2.112 177.612 175.510 -0.017 0.000 1.024 53 N CA 2.225 55.246 53.050 -0.048 0.000 0.852 53 N CB -0.159 38.315 38.487 -0.020 0.000 1.003 53 N HN 0.272 nan 8.380 nan 0.000 0.424 54 K N 0.883 121.267 120.400 -0.027 0.000 2.002 54 K HA -0.065 4.240 4.320 -0.025 0.000 0.209 54 K C 1.786 178.406 176.600 0.035 0.000 1.048 54 K CA 1.464 57.751 56.287 -0.001 0.000 0.930 54 K CB -1.167 31.324 32.500 -0.015 0.000 0.714 54 K HN 0.112 nan 8.250 nan 0.000 0.438 55 I N 1.332 121.916 120.570 0.022 0.000 2.226 55 I HA -0.160 3.996 4.170 -0.025 0.000 0.245 55 I C 2.898 179.084 176.117 0.115 0.000 1.100 55 I CA 1.471 62.809 61.300 0.063 0.000 1.374 55 I CB -1.456 36.532 38.000 -0.020 0.000 1.057 55 I HN 0.435 nan 8.210 nan 0.000 0.413 56 A N 0.878 123.732 122.820 0.058 0.000 1.858 56 A HA -0.239 4.066 4.320 -0.025 0.000 0.216 56 A C 2.513 180.221 177.584 0.207 0.000 1.190 56 A CA 2.617 54.729 52.037 0.124 0.000 0.617 56 A CB -1.139 17.899 19.000 0.064 0.000 0.827 56 A HN 0.460 nan 8.150 nan 0.000 0.443 57 E N 0.017 120.289 120.200 0.120 0.000 2.118 57 E HA -0.245 4.090 4.350 -0.025 0.000 0.195 57 E C 2.017 178.673 176.600 0.093 0.000 0.992 57 E CA 1.871 58.322 56.400 0.085 0.000 0.804 57 E CB -0.676 29.051 29.700 0.046 0.000 0.741 57 E HN 0.726 nan 8.360 nan 0.000 0.458 58 K N -0.920 119.559 120.400 0.132 0.000 2.152 58 K HA -0.140 4.165 4.320 -0.025 0.000 0.206 58 K C 1.562 178.206 176.600 0.073 0.000 1.048 58 K CA 1.462 57.816 56.287 0.113 0.000 0.933 58 K CB -0.155 32.453 32.500 0.179 0.000 0.721 58 K HN 0.632 nan 8.250 nan 0.000 0.447 59 H N -1.600 117.529 119.070 0.098 0.000 2.505 59 H HA 0.114 4.656 4.556 -0.024 0.000 0.289 59 H C 0.705 176.042 175.328 0.015 0.000 1.052 59 H CA 0.397 56.524 56.048 0.133 0.000 1.156 59 H CB 0.953 30.903 29.762 0.314 0.000 1.507 59 H HN 0.480 nan 8.280 nan 0.000 0.548 60 G N 0.994 109.819 108.800 0.042 0.000 2.155 60 G HA2 -0.315 3.630 3.960 -0.025 0.000 0.257 60 G HA3 -0.315 3.630 3.960 -0.025 0.000 0.257 60 G C -0.306 174.462 174.900 -0.219 0.000 0.983 60 G CA 0.025 45.056 45.100 -0.116 0.000 0.676 60 G HN 0.392 nan 8.290 nan 0.000 0.528 61 Y N -0.396 119.886 120.300 -0.030 0.000 2.299 61 Y HA 0.623 5.158 4.550 -0.025 0.000 0.326 61 Y C 1.270 177.122 175.900 -0.079 0.000 1.164 61 Y CA -0.717 57.337 58.100 -0.077 0.000 1.234 61 Y CB 0.899 39.337 38.460 -0.037 0.000 1.219 61 Y HN 0.116 nan 8.280 nan 0.000 0.497 62 I N 3.485 124.078 120.570 0.037 0.000 2.353 62 I HA 0.277 4.432 4.170 -0.025 0.000 0.293 62 I C -0.702 175.516 176.117 0.169 0.000 0.992 62 I CA -0.822 60.507 61.300 0.048 0.000 1.268 62 I CB 1.399 39.368 38.000 -0.051 0.000 1.387 62 I HN 0.262 nan 8.210 nan 0.000 0.478 63 V N 6.573 126.582 119.914 0.158 0.000 2.398 63 V HA 0.457 4.562 4.120 -0.025 0.000 0.286 63 V C -0.661 175.559 176.094 0.210 0.000 1.026 63 V CA -0.097 62.315 62.300 0.187 0.000 0.868 63 V CB 1.748 33.666 31.823 0.158 0.000 0.982 63 V HN 0.777 nan 8.190 nan 0.000 0.443 64 E N 4.214 124.552 120.200 0.229 0.000 2.222 64 E HA 0.545 4.881 4.350 -0.025 0.000 0.267 64 E C -0.974 175.711 176.600 0.142 0.000 0.884 64 E CA -0.406 56.111 56.400 0.194 0.000 0.764 64 E CB 1.987 31.832 29.700 0.243 0.000 1.169 64 E HN 0.837 nan 8.360 nan 0.000 0.413 65 E N 2.991 123.230 120.200 0.065 0.000 2.221 65 E HA 0.389 4.724 4.350 -0.025 0.000 0.268 65 E C -2.158 174.414 176.600 -0.047 0.000 0.933 65 E CA -2.227 54.136 56.400 -0.062 0.000 0.809 65 E CB 1.163 30.788 29.700 -0.127 0.000 1.190 65 E HN 0.368 nan 8.360 nan 0.000 0.406 66 P HA -0.056 nan 4.420 nan 0.000 0.264 66 P C -0.016 177.249 177.300 -0.059 0.000 1.183 66 P CA 0.340 63.418 63.100 -0.037 0.000 0.763 66 P CB 0.675 32.364 31.700 -0.018 0.000 0.807 67 K N 2.822 123.183 120.400 -0.065 0.000 2.098 67 K HA -0.044 4.262 4.320 -0.025 0.000 0.203 67 K C 1.401 177.927 176.600 -0.123 0.000 1.051 67 K CA 1.120 57.360 56.287 -0.079 0.000 0.957 67 K CB -0.561 31.897 32.500 -0.070 0.000 0.738 67 K HN 0.812 nan 8.250 nan 0.000 0.447 68 Q N -0.708 118.959 119.800 -0.221 0.000 2.306 68 Q HA 0.587 4.912 4.340 -0.025 0.000 0.265 68 Q C -0.111 175.716 176.000 -0.287 0.000 1.022 68 Q CA -0.629 55.003 55.803 -0.284 0.000 0.853 68 Q CB 1.034 29.523 28.738 -0.413 0.000 1.327 68 Q HN 0.363 nan 8.270 nan 0.000 0.449 69 Q N 1.088 120.786 119.800 -0.170 0.000 2.535 69 Q HA 0.146 4.471 4.340 -0.025 0.000 0.228 69 Q C 0.167 176.141 176.000 -0.043 0.000 1.062 69 Q CA 0.652 56.406 55.803 -0.081 0.000 0.967 69 Q CB -0.458 28.253 28.738 -0.046 0.000 1.273 69 Q HN 0.989 nan 8.270 nan 0.000 0.554 70 N N -0.806 117.934 118.700 0.066 0.000 2.850 70 N HA -0.147 4.579 4.740 -0.025 0.000 0.249 70 N C -1.229 174.502 175.510 0.369 0.000 1.060 70 N CA 0.621 53.770 53.050 0.165 0.000 0.825 70 N CB -1.041 37.529 38.487 0.138 0.000 1.132 70 N HN 0.770 nan 8.380 nan 0.000 0.564 71 H N -0.328 118.777 119.070 0.059 0.000 2.529 71 H HA 0.407 4.955 4.556 -0.014 0.000 0.348 71 H C -0.870 174.507 175.328 0.082 0.000 1.079 71 H CA -0.551 55.542 56.048 0.074 0.000 1.198 71 H CB 0.679 30.456 29.762 0.024 0.000 1.521 71 H HN 0.203 nan 8.280 nan 0.000 0.514 72 Y N 5.495 125.795 120.300 0.000 0.000 2.352 72 Y HA 0.497 5.031 4.550 -0.027 0.000 0.326 72 Y C -2.780 173.019 175.900 -0.167 0.000 1.166 72 Y CA -2.053 55.968 58.100 -0.133 0.000 1.182 72 Y CB 1.488 39.728 38.460 -0.367 0.000 1.216 72 Y HN 0.465 nan 8.280 nan 0.000 0.474 73 P HA 0.203 nan 4.420 nan 0.000 0.292 73 P C -0.553 176.512 177.300 -0.393 0.000 1.304 73 P CA -0.234 62.261 63.100 -1.007 0.000 0.848 73 P CB 1.821 32.689 31.700 -1.388 0.000 1.260 74 D N -0.644 119.573 120.400 -0.305 0.000 2.104 74 D HA -0.058 4.567 4.640 -0.025 0.000 0.194 74 D C 0.130 176.012 176.300 -0.697 0.000 0.994 74 D CA 1.915 55.651 54.000 -0.439 0.000 0.830 74 D CB -0.217 40.395 40.800 -0.312 0.000 0.959 74 D HN 0.340 nan 8.370 nan 0.000 0.452 75 F N -0.555 119.348 119.950 -0.079 0.000 2.539 75 F HA 0.308 4.825 4.527 -0.017 0.000 0.318 75 F C -0.002 175.765 175.800 -0.056 0.000 1.135 75 F CA -0.787 57.190 58.000 -0.039 0.000 0.915 75 F CB 2.178 41.168 39.000 -0.017 0.000 1.176 75 F HN -0.499 nan 8.300 nan 0.000 0.440 76 T N 4.724 119.386 114.554 0.179 0.000 2.758 76 T HA 0.601 4.937 4.350 -0.025 0.000 0.285 76 T C -0.735 174.047 174.700 0.137 0.000 0.981 76 T CA -0.408 61.793 62.100 0.169 0.000 0.965 76 T CB 0.725 69.747 68.868 0.257 0.000 0.927 76 T HN 0.191 nan 8.240 nan 0.000 0.448 77 L N 4.980 126.225 121.223 0.036 0.000 2.307 77 L HA 0.678 5.004 4.340 -0.025 0.000 0.284 77 L C -0.713 176.258 176.870 0.169 0.000 1.023 77 L CA -0.671 54.193 54.840 0.040 0.000 0.810 77 L CB 0.853 42.779 42.059 -0.222 0.000 1.231 77 L HN 0.724 nan 8.230 nan 0.000 0.423 78 Y N 1.582 121.969 120.300 0.145 0.000 2.558 78 Y HA 0.572 5.107 4.550 -0.025 0.000 0.333 78 Y C -1.494 174.432 175.900 0.043 0.000 1.125 78 Y CA -1.473 56.696 58.100 0.114 0.000 1.039 78 Y CB 1.291 39.655 38.460 -0.160 0.000 1.331 78 Y HN 0.434 nan 8.280 nan 0.000 0.456 79 K N 5.124 125.280 120.400 -0.408 0.000 2.156 79 K HA 0.309 4.614 4.320 -0.025 0.000 0.271 79 K C -2.078 174.151 176.600 -0.619 0.000 0.995 79 K CA -1.975 53.946 56.287 -0.609 0.000 0.890 79 K CB 1.671 33.875 32.500 -0.493 0.000 1.073 79 K HN 0.484 nan 8.250 nan 0.000 0.454 80 P HA -0.191 nan 4.420 nan 0.000 0.219 80 P C 0.809 178.061 177.300 -0.080 0.000 1.146 80 P CA 1.297 64.227 63.100 -0.283 0.000 0.808 80 P CB 0.209 31.790 31.700 -0.198 0.000 0.779 81 S N -0.926 114.695 115.700 -0.131 0.000 2.489 81 S HA -0.007 4.448 4.470 -0.025 0.000 0.228 81 S C 0.981 175.553 174.600 -0.046 0.000 0.995 81 S CA 0.326 58.481 58.200 -0.076 0.000 0.934 81 S CB -0.583 62.559 63.200 -0.097 0.000 0.771 81 S HN 0.246 nan 8.310 nan 0.000 0.522 82 E N 1.888 122.061 120.200 -0.044 0.000 3.896 82 E HA 0.194 4.530 4.350 -0.025 0.000 0.217 82 E C -2.068 174.569 176.600 0.061 0.000 1.150 82 E CA -1.767 54.629 56.400 -0.007 0.000 1.338 82 E CB 1.097 30.783 29.700 -0.023 0.000 1.242 82 E HN 0.378 nan 8.360 nan 0.000 0.435 83 P HA -0.190 nan 4.420 nan 0.000 0.218 83 P C 0.782 177.988 177.300 -0.156 0.000 1.149 83 P CA 1.255 64.377 63.100 0.037 0.000 0.817 83 P CB 0.079 31.787 31.700 0.013 0.000 0.785 84 N N -0.608 118.031 118.700 -0.101 0.000 2.314 84 N HA 0.205 4.931 4.740 -0.025 0.000 0.200 84 N C 1.286 176.723 175.510 -0.123 0.000 1.135 84 N CA 0.640 53.614 53.050 -0.127 0.000 0.835 84 N CB -0.704 37.744 38.487 -0.066 0.000 0.989 84 N HN 0.332 nan 8.380 nan 0.000 0.478 85 K N 0.885 121.219 120.400 -0.110 0.000 3.084 85 K HA 0.309 4.615 4.320 -0.025 0.000 0.210 85 K C 0.116 176.649 176.600 -0.112 0.000 1.137 85 K CA -0.528 55.708 56.287 -0.084 0.000 1.010 85 K CB -0.684 31.804 32.500 -0.020 0.000 0.806 85 K HN 0.567 nan 8.250 nan 0.000 0.460 86 K N 0.264 120.507 120.400 -0.262 0.000 2.219 86 K HA 0.439 4.744 4.320 -0.025 0.000 0.258 86 K C -0.139 176.302 176.600 -0.265 0.000 1.008 86 K CA -0.445 55.648 56.287 -0.324 0.000 0.928 86 K CB 1.011 33.041 32.500 -0.783 0.000 0.983 86 K HN 0.419 nan 8.250 nan 0.000 0.484 87 I N 0.685 121.106 120.570 -0.248 0.000 2.509 87 I HA 0.356 4.511 4.170 -0.025 0.000 0.293 87 I C -1.286 174.677 176.117 -0.258 0.000 1.020 87 I CA -0.538 60.520 61.300 -0.403 0.000 1.088 87 I CB 1.668 39.186 38.000 -0.803 0.000 1.267 87 I HN 0.702 nan 8.210 nan 0.000 0.430 88 A N 8.443 131.069 122.820 -0.322 0.000 2.290 88 A HA 0.751 5.056 4.320 -0.025 0.000 0.310 88 A C -0.751 176.694 177.584 -0.232 0.000 1.202 88 A CA -0.545 51.317 52.037 -0.292 0.000 0.837 88 A CB 0.572 19.271 19.000 -0.502 0.000 1.139 88 A HN 0.660 nan 8.150 nan 0.000 0.509 89 I N 1.924 122.433 120.570 -0.102 0.000 2.466 89 I HA 0.353 4.508 4.170 -0.025 0.000 0.289 89 I C -1.191 175.005 176.117 0.130 0.000 1.026 89 I CA -0.478 60.871 61.300 0.082 0.000 1.078 89 I CB 2.243 40.323 38.000 0.134 0.000 1.249 89 I HN 0.598 nan 8.210 nan 0.000 0.429 90 D N 6.012 126.510 120.400 0.164 0.000 2.646 90 D HA 0.493 5.119 4.640 -0.025 0.000 0.245 90 D C -0.784 175.634 176.300 0.198 0.000 1.099 90 D CA -0.371 53.730 54.000 0.168 0.000 0.849 90 D CB 1.905 42.843 40.800 0.230 0.000 1.448 90 D HN 0.164 nan 8.370 nan 0.000 0.489 91 I N 2.641 123.346 120.570 0.225 0.000 2.365 91 I HA 0.369 4.524 4.170 -0.025 0.000 0.291 91 I C 0.146 176.391 176.117 0.213 0.000 1.004 91 I CA -0.521 60.924 61.300 0.242 0.000 1.311 91 I CB 0.899 39.092 38.000 0.320 0.000 1.401 91 I HN 0.219 nan 8.210 nan 0.000 0.491 92 K N 3.390 123.903 120.400 0.189 0.000 2.375 92 K HA 0.698 5.003 4.320 -0.025 0.000 0.249 92 K C -0.805 176.041 176.600 0.409 0.000 0.942 92 K CA -0.459 55.978 56.287 0.249 0.000 0.806 92 K CB 2.298 34.877 32.500 0.132 0.000 1.227 92 K HN 0.610 nan 8.250 nan 0.000 0.430 93 T N 0.136 114.989 114.554 0.498 0.000 2.909 93 T HA 0.662 4.997 4.350 -0.025 0.000 0.299 93 T C -1.069 173.859 174.700 0.381 0.000 1.073 93 T CA -0.731 61.700 62.100 0.550 0.000 0.999 93 T CB 1.949 71.126 68.868 0.514 0.000 1.098 93 T HN 0.501 nan 8.240 nan 0.000 0.477 94 T N 0.977 115.671 114.554 0.235 0.000 2.762 94 T HA 0.714 5.049 4.350 -0.025 0.000 0.301 94 T C -2.044 172.600 174.700 -0.094 0.000 1.299 94 T CA -0.723 61.345 62.100 -0.054 0.000 1.005 94 T CB 1.171 69.676 68.868 -0.605 0.000 1.377 94 T HN 0.674 nan 8.240 nan 0.000 0.504 95 Y N -0.685 119.350 120.300 -0.442 0.000 2.669 95 Y HA 0.847 5.383 4.550 -0.023 0.000 0.335 95 Y C -0.266 175.408 175.900 -0.375 0.000 1.116 95 Y CA -0.849 56.824 58.100 -0.711 0.000 1.081 95 Y CB 1.210 38.933 38.460 -1.228 0.000 1.297 95 Y HN 0.763 nan 8.280 nan 0.000 0.484 103 I N -1.916 118.587 120.570 -0.111 0.000 3.264 103 I HA 0.713 4.868 4.170 -0.025 0.000 0.315 103 I C -1.341 174.868 176.117 0.153 0.000 1.154 103 I CA -0.939 60.331 61.300 -0.050 0.000 0.962 103 I CB 2.559 40.444 38.000 -0.191 0.000 1.265 103 I HN 0.534 nan 8.210 nan 0.000 0.463 104 K N 1.351 121.725 120.400 -0.043 0.000 2.568 104 K HA 0.621 4.927 4.320 -0.025 0.000 0.273 104 K C -2.301 174.178 176.600 -0.202 0.000 0.951 104 K CA -0.480 55.884 56.287 0.128 0.000 0.854 104 K CB 2.314 34.941 32.500 0.212 0.000 1.424 104 K HN 0.596 nan 8.250 nan 0.000 0.427 105 F N 0.255 120.325 119.950 0.200 0.000 2.579 105 F HA 0.405 4.916 4.527 -0.027 0.000 0.324 105 F C 0.113 175.995 175.800 0.136 0.000 1.058 105 F CA -0.745 57.346 58.000 0.152 0.000 0.944 105 F CB 2.282 41.381 39.000 0.166 0.000 1.245 105 F HN 0.430 nan 8.300 nan 0.000 0.477 106 T N 0.297 115.032 114.554 0.302 0.000 2.743 106 T HA 0.480 4.815 4.350 -0.025 0.000 0.292 106 T C -0.035 174.776 174.700 0.185 0.000 0.972 106 T CA -0.629 61.579 62.100 0.179 0.000 0.967 106 T CB 0.440 69.386 68.868 0.129 0.000 0.926 106 T HN 0.530 nan 8.240 nan 0.000 0.459 107 L N 3.053 124.344 121.223 0.114 0.000 2.888 107 L HA 0.457 4.782 4.340 -0.025 0.000 0.237 107 L C 1.355 178.268 176.870 0.072 0.000 1.288 107 L CA -0.330 54.577 54.840 0.111 0.000 1.110 107 L CB -1.180 40.937 42.059 0.096 0.000 1.441 107 L HN 1.209 nan 8.230 nan 0.000 0.474 108 G N -0.425 108.415 108.800 0.067 0.000 2.730 108 G HA2 -0.097 3.849 3.960 -0.025 0.000 0.686 108 G HA3 -0.097 3.849 3.960 -0.025 0.000 0.686 108 G C 0.069 174.911 174.900 -0.098 0.000 1.343 108 G CA -0.688 44.439 45.100 0.045 0.000 0.826 108 G HN 0.432 nan 8.290 nan 0.000 0.582 109 G N -0.944 107.752 108.800 -0.174 0.000 2.527 109 G HA2 0.590 4.536 3.960 -0.025 0.000 0.248 109 G HA3 0.590 4.536 3.960 -0.025 0.000 0.248 109 G C 0.537 175.183 174.900 -0.423 0.000 1.231 109 G CA 0.554 45.458 45.100 -0.327 0.000 0.838 109 G HN 1.816 nan 8.290 nan 0.000 0.570 110 Y N -1.781 118.346 120.300 -0.290 0.000 2.507 110 Y HA 0.413 4.950 4.550 -0.022 0.000 0.254 110 Y C 1.540 177.300 175.900 -0.232 0.000 1.171 110 Y CA -0.203 57.737 58.100 -0.266 0.000 1.238 110 Y CB 0.164 38.614 38.460 -0.017 0.000 1.148 110 Y HN 0.258 nan 8.280 nan 0.000 0.525 111 T N -0.917 113.440 114.554 -0.329 0.000 3.044 111 T HA 0.101 4.436 4.350 -0.025 0.000 0.260 111 T C 1.287 175.844 174.700 -0.238 0.000 1.019 111 T CA 0.723 62.689 62.100 -0.223 0.000 0.921 111 T CB 0.164 68.876 68.868 -0.260 0.000 1.053 111 T HN 0.503 nan 8.240 nan 0.000 0.533 112 S N 1.907 117.385 115.700 -0.369 0.000 3.171 112 S HA 0.211 4.667 4.470 -0.025 0.000 0.170 112 S C 1.649 176.062 174.600 -0.312 0.000 0.773 112 S CA -0.116 57.913 58.200 -0.284 0.000 1.114 112 S CB -1.006 62.072 63.200 -0.204 0.000 0.657 112 S HN 0.341 nan 8.310 nan 0.000 0.624 113 F N 2.751 122.576 119.950 -0.207 0.000 2.216 113 F HA 0.119 4.630 4.527 -0.027 0.000 0.300 113 F C 2.246 177.691 175.800 -0.592 0.000 1.085 113 F CA 0.663 58.496 58.000 -0.278 0.000 1.326 113 F CB -1.055 37.844 39.000 -0.168 0.000 1.027 113 F HN 0.377 nan 8.300 nan 0.000 0.497 114 I N -0.364 119.645 120.570 -0.935 0.000 2.676 114 I HA -0.018 4.137 4.170 -0.025 0.000 0.259 114 I C 2.120 177.970 176.117 -0.445 0.000 1.194 114 I CA 1.192 61.999 61.300 -0.820 0.000 1.473 114 I CB -0.324 37.294 38.000 -0.637 0.000 1.096 114 I HN 0.061 nan 8.210 nan 0.000 0.443 115 R N 0.675 120.987 120.500 -0.312 0.000 2.282 115 R HA 0.239 4.565 4.340 -0.025 0.000 0.195 115 R C 0.216 176.454 176.300 -0.103 0.000 0.909 115 R CA 0.030 56.037 56.100 -0.154 0.000 1.039 115 R CB 0.147 30.389 30.300 -0.098 0.000 1.015 115 R HN 0.338 nan 8.270 nan 0.000 0.513 116 N N 0.687 119.318 118.700 -0.114 0.000 2.549 116 N HA 0.011 4.736 4.740 -0.025 0.000 0.281 116 N C -0.354 175.168 175.510 0.019 0.000 1.084 116 N CA -0.080 52.951 53.050 -0.032 0.000 0.862 116 N CB 1.298 39.773 38.487 -0.019 0.000 1.333 116 N HN -0.137 nan 8.380 nan 0.000 0.523 117 N N 1.948 120.693 118.700 0.074 0.000 2.144 117 N HA -0.212 4.514 4.740 -0.025 0.000 0.195 117 N C 1.076 176.712 175.510 0.210 0.000 1.006 117 N CA 2.737 55.897 53.050 0.184 0.000 0.880 117 N CB 0.178 38.773 38.487 0.180 0.000 1.018 117 N HN 0.679 nan 8.380 nan 0.000 0.443 118 T N -4.138 110.496 114.554 0.133 0.000 3.085 118 T HA 0.210 4.545 4.350 -0.025 0.000 0.264 118 T C 0.396 175.135 174.700 0.065 0.000 1.019 118 T CA -0.480 61.687 62.100 0.112 0.000 0.910 118 T CB 0.191 69.108 68.868 0.081 0.000 1.059 118 T HN 0.043 nan 8.240 nan 0.000 0.542 119 K N 2.605 123.047 120.400 0.070 0.000 2.316 119 K HA 0.176 4.481 4.320 -0.025 0.000 0.289 119 K C -0.187 176.448 176.600 0.058 0.000 1.070 119 K CA -0.269 56.040 56.287 0.037 0.000 0.928 119 K CB -0.005 32.504 32.500 0.014 0.000 1.039 119 K HN 0.129 nan 8.250 nan 0.000 0.480 120 N N 2.357 121.021 118.700 -0.060 0.000 2.758 120 N HA -0.251 4.474 4.740 -0.025 0.000 0.248 120 N C -0.856 174.578 175.510 -0.127 0.000 1.076 120 N CA 1.064 54.040 53.050 -0.122 0.000 0.696 120 N CB -1.072 37.478 38.487 0.106 0.000 0.979 120 N HN 0.621 nan 8.380 nan 0.000 0.550 121 I N -1.315 119.089 120.570 -0.277 0.000 2.722 121 I HA 0.212 4.367 4.170 -0.025 0.000 0.295 121 I C 1.360 177.406 176.117 -0.118 0.000 1.161 121 I CA -0.822 60.425 61.300 -0.089 0.000 1.032 121 I CB 1.939 39.996 38.000 0.095 0.000 1.244 121 I HN -0.220 nan 8.210 nan 0.000 0.421 122 V N 5.864 125.793 119.914 0.025 0.000 2.295 122 V HA -0.175 3.930 4.120 -0.025 0.000 0.246 122 V C 0.069 176.101 176.094 -0.104 0.000 1.049 122 V CA 1.660 63.970 62.300 0.016 0.000 1.024 122 V CB -0.714 31.158 31.823 0.081 0.000 0.648 122 V HN 0.596 nan 8.190 nan 0.000 0.447 123 Y N -1.687 118.730 120.300 0.194 0.000 2.562 123 Y HA 0.498 5.035 4.550 -0.022 0.000 0.343 123 Y C -2.426 173.636 175.900 0.270 0.000 1.025 123 Y CA -2.991 55.188 58.100 0.133 0.000 1.082 123 Y CB 1.191 39.601 38.460 -0.084 0.000 1.264 123 Y HN -0.047 nan 8.280 nan 0.000 0.478 124 P HA -0.057 nan 4.420 nan 0.000 0.264 124 P C 0.528 178.104 177.300 0.460 0.000 1.193 124 P CA 0.450 63.745 63.100 0.325 0.000 0.763 124 P CB 0.251 32.079 31.700 0.214 0.000 0.810 125 F N 3.541 123.696 119.950 0.342 0.000 2.214 125 F HA -0.316 4.195 4.527 -0.026 0.000 0.302 125 F C 1.577 177.610 175.800 0.387 0.000 1.063 125 F CA 1.877 60.119 58.000 0.404 0.000 1.319 125 F CB -0.362 38.819 39.000 0.303 0.000 1.046 125 F HN 0.315 nan 8.300 nan 0.000 0.505 126 D N 0.039 120.634 120.400 0.325 0.000 2.126 126 D HA -0.257 4.368 4.640 -0.025 0.000 0.190 126 D C 2.099 178.431 176.300 0.054 0.000 1.001 126 D CA 1.955 56.054 54.000 0.166 0.000 0.841 126 D CB -0.697 40.185 40.800 0.137 0.000 0.949 126 D HN 0.558 nan 8.370 nan 0.000 0.446 127 Q N -0.543 119.255 119.800 -0.003 0.000 2.515 127 Q HA -0.081 4.245 4.340 -0.025 0.000 0.214 127 Q C -0.259 175.532 176.000 -0.348 0.000 0.971 127 Q CA 0.379 56.064 55.803 -0.197 0.000 0.952 127 Q CB -0.324 28.226 28.738 -0.314 0.000 0.999 127 Q HN 0.372 nan 8.270 nan 0.000 0.524 128 Y N 0.789 120.972 120.300 -0.195 0.000 2.341 128 Y HA 0.210 4.745 4.550 -0.026 0.000 0.337 128 Y C 0.805 176.523 175.900 -0.302 0.000 1.014 128 Y CA -1.198 56.707 58.100 -0.325 0.000 1.111 128 Y CB 1.155 39.322 38.460 -0.489 0.000 1.194 128 Y HN 0.020 nan 8.280 nan 0.000 0.462 129 I N -0.526 119.964 120.570 -0.133 0.000 4.139 129 I HA 0.621 4.776 4.170 -0.025 0.000 0.335 129 I C 0.443 176.523 176.117 -0.062 0.000 1.327 129 I CA -0.425 60.832 61.300 -0.072 0.000 1.112 129 I CB -0.012 37.966 38.000 -0.036 0.000 1.058 129 I HN 0.342 nan 8.210 nan 0.000 0.396 130 A N 0.122 122.806 122.820 -0.227 0.000 2.549 130 A HA 0.767 5.073 4.320 -0.025 0.000 0.297 130 A C -1.361 175.932 177.584 -0.485 0.000 1.061 130 A CA -0.420 51.507 52.037 -0.183 0.000 0.690 130 A CB 0.984 19.840 19.000 -0.240 0.000 1.287 130 A HN 0.295 nan 8.150 nan 0.000 0.402 131 H N 1.383 120.492 119.070 0.065 0.000 3.036 131 H HA 0.259 4.800 4.556 -0.026 0.000 0.295 131 H C -1.494 174.005 175.328 0.285 0.000 1.124 131 H CA -0.271 55.841 56.048 0.108 0.000 1.507 131 H CB 0.639 30.533 29.762 0.219 0.000 1.591 131 H HN 0.672 nan 8.280 nan 0.000 0.510 132 W N 3.092 124.457 121.300 0.108 0.000 2.449 132 W HA 0.476 5.121 4.660 -0.025 0.000 0.331 132 W C 0.217 176.775 176.519 0.065 0.000 1.119 132 W CA -0.903 56.477 57.345 0.058 0.000 1.240 132 W CB 0.670 30.127 29.460 -0.006 0.000 1.251 132 W HN 0.355 nan 8.180 nan 0.000 0.576 133 I N 3.560 124.287 120.570 0.262 0.000 2.410 133 I HA 0.260 4.415 4.170 -0.025 0.000 0.286 133 I C -0.292 175.769 176.117 -0.092 0.000 1.009 133 I CA -0.740 60.618 61.300 0.098 0.000 1.111 133 I CB 1.175 39.214 38.000 0.065 0.000 1.262 133 I HN 0.081 nan 8.210 nan 0.000 0.443 134 I N 6.168 126.666 120.570 -0.119 0.000 2.281 134 I HA 0.284 4.439 4.170 -0.025 0.000 0.293 134 I C 0.806 176.602 176.117 -0.535 0.000 1.085 134 I CA -0.128 60.992 61.300 -0.301 0.000 1.257 134 I CB 0.707 38.653 38.000 -0.090 0.000 1.430 134 I HN 0.603 nan 8.210 nan 0.000 0.489 135 G N 5.809 113.864 108.800 -1.243 0.000 2.332 135 G HA2 0.510 4.455 3.960 -0.025 0.000 0.310 135 G HA3 0.510 4.455 3.960 -0.025 0.000 0.310 135 G C -1.324 173.072 174.900 -0.840 0.000 1.123 135 G CA -0.205 44.085 45.100 -1.350 0.000 0.873 135 G HN 0.403 nan 8.290 nan 0.000 0.460 136 Y N 0.739 120.940 120.300 -0.166 0.000 2.393 136 Y HA 0.542 5.079 4.550 -0.023 0.000 0.341 136 Y C -0.048 175.946 175.900 0.157 0.000 0.988 136 Y CA -0.750 57.290 58.100 -0.100 0.000 1.078 136 Y CB 2.739 41.042 38.460 -0.262 0.000 1.203 136 Y HN 0.449 nan 8.280 nan 0.000 0.453 137 V N 5.904 125.946 119.914 0.214 0.000 2.638 137 V HA 0.642 4.747 4.120 -0.025 0.000 0.306 137 V C -1.780 174.407 176.094 0.155 0.000 1.052 137 V CA -0.707 61.698 62.300 0.174 0.000 0.885 137 V CB 1.380 33.269 31.823 0.110 0.000 0.999 137 V HN 0.678 nan 8.190 nan 0.000 0.424 138 Y N 2.155 122.537 120.300 0.136 0.000 2.545 138 Y HA 0.834 5.369 4.550 -0.025 0.000 0.348 138 Y C -0.327 175.678 175.900 0.175 0.000 1.002 138 Y CA -0.953 57.233 58.100 0.144 0.000 1.039 138 Y CB 1.762 40.377 38.460 0.259 0.000 1.271 138 Y HN 0.460 nan 8.280 nan 0.000 0.467 139 T N 2.771 117.492 114.554 0.278 0.000 2.733 139 T HA 0.635 4.970 4.350 -0.025 0.000 0.294 139 T C 0.431 175.356 174.700 0.376 0.000 0.956 139 T CA -0.476 61.736 62.100 0.187 0.000 0.987 139 T CB 0.444 69.393 68.868 0.135 0.000 0.920 139 T HN 1.018 nan 8.240 nan 0.000 0.470 140 R N 2.281 123.001 120.500 0.366 0.000 2.643 140 R HA 0.598 4.924 4.340 -0.025 0.000 0.270 140 R C -0.074 176.372 176.300 0.243 0.000 1.061 140 R CA -0.292 56.060 56.100 0.420 0.000 1.107 140 R CB -0.108 30.407 30.300 0.358 0.000 0.999 140 R HN 0.595 nan 8.270 nan 0.000 0.460 149 K N 0.792 121.168 120.400 -0.040 0.000 2.279 149 K HA 0.906 5.211 4.320 -0.025 0.000 0.238 149 K C 0.078 176.552 176.600 -0.209 0.000 1.084 149 K CA 0.211 56.414 56.287 -0.141 0.000 0.885 149 K CB 0.836 33.196 32.500 -0.234 0.000 1.319 149 K HN 0.078 nan 8.250 nan 0.000 0.494 150 T N -2.203 112.158 114.554 -0.323 0.000 2.936 150 T HA 0.776 5.111 4.350 -0.025 0.000 0.282 150 T C -0.549 173.813 174.700 -0.563 0.000 1.003 150 T CA -0.447 61.444 62.100 -0.348 0.000 1.005 150 T CB 0.565 69.194 68.868 -0.399 0.000 1.097 150 T HN 0.476 nan 8.240 nan 0.000 0.532 151 Y N -1.569 118.633 120.300 -0.163 0.000 2.609 151 Y HA 0.599 5.133 4.550 -0.026 0.000 0.342 151 Y C 0.857 176.692 175.900 -0.109 0.000 1.058 151 Y CA -0.879 57.157 58.100 -0.107 0.000 1.055 151 Y CB 1.175 39.588 38.460 -0.077 0.000 1.292 151 Y HN 1.068 nan 8.280 nan 0.000 0.476 152 N N 0.786 119.542 118.700 0.094 0.000 2.485 152 N HA 0.454 5.179 4.740 -0.025 0.000 0.280 152 N C 1.067 176.608 175.510 0.052 0.000 1.205 152 N CA -0.120 52.950 53.050 0.034 0.000 0.959 152 N CB 0.410 38.906 38.487 0.015 0.000 1.206 152 N HN 0.764 nan 8.380 nan 0.000 0.545 153 I N -2.787 117.799 120.570 0.028 0.000 2.264 153 I HA -0.170 3.985 4.170 -0.025 0.000 0.248 153 I C 2.165 178.298 176.117 0.026 0.000 1.111 153 I CA 2.276 63.592 61.300 0.026 0.000 1.382 153 I CB -1.290 36.723 38.000 0.021 0.000 1.060 153 I HN 0.650 nan 8.210 nan 0.000 0.418 154 N N 1.505 120.221 118.700 0.027 0.000 2.635 154 N HA -0.119 4.606 4.740 -0.025 0.000 0.191 154 N C 1.499 177.028 175.510 0.031 0.000 1.155 154 N CA 1.395 54.460 53.050 0.025 0.000 0.927 154 N CB -0.742 37.758 38.487 0.022 0.000 0.976 154 N HN 0.722 nan 8.380 nan 0.000 0.448 155 E N -1.019 119.206 120.200 0.042 0.000 2.630 155 E HA 0.334 4.670 4.350 -0.025 0.000 0.218 155 E C 1.310 177.880 176.600 -0.049 0.000 0.977 155 E CA -0.377 56.046 56.400 0.039 0.000 1.038 155 E CB 0.378 30.181 29.700 0.171 0.000 1.051 155 E HN 0.426 nan 8.360 nan 0.000 0.487 156 L N 1.071 122.271 121.223 -0.038 0.000 2.085 156 L HA -0.323 4.002 4.340 -0.025 0.000 0.218 156 L C 1.948 178.760 176.870 -0.096 0.000 1.080 156 L CA 1.499 56.299 54.840 -0.066 0.000 0.776 156 L CB -0.364 41.686 42.059 -0.014 0.000 0.891 156 L HN 0.353 nan 8.230 nan 0.000 0.437 157 N N -0.785 117.874 118.700 -0.069 0.000 2.494 157 N HA -0.113 4.613 4.740 -0.025 0.000 0.182 157 N C 1.259 176.708 175.510 -0.102 0.000 1.076 157 N CA 0.449 53.458 53.050 -0.068 0.000 0.908 157 N CB 0.232 38.698 38.487 -0.036 0.000 0.967 157 N HN 0.506 nan 8.380 nan 0.000 0.449 158 E N 0.342 120.458 120.200 -0.141 0.000 2.400 158 E HA 0.113 4.448 4.350 -0.025 0.000 0.195 158 E C 0.210 176.623 176.600 -0.312 0.000 1.012 158 E CA 0.040 56.347 56.400 -0.155 0.000 0.875 158 E CB 0.536 30.199 29.700 -0.061 0.000 0.859 158 E HN 0.293 nan 8.360 nan 0.000 0.498 159 I N 4.938 125.190 120.570 -0.529 0.000 2.581 159 I HA 0.023 4.178 4.170 -0.025 0.000 0.285 159 I C -1.868 174.050 176.117 -0.331 0.000 1.129 159 I CA -1.568 59.318 61.300 -0.690 0.000 1.397 159 I CB -0.091 37.512 38.000 -0.662 0.000 1.399 159 I HN -0.141 nan 8.210 nan 0.000 0.537 160 P HA 0.089 nan 4.420 nan 0.000 0.266 160 P C -0.370 176.805 177.300 -0.208 0.000 1.215 160 P CA -0.128 62.874 63.100 -0.163 0.000 0.763 160 P CB 0.360 32.007 31.700 -0.089 0.000 0.806 161 K N 5.403 125.636 120.400 -0.278 0.000 2.276 161 K HA 0.261 4.566 4.320 -0.025 0.000 0.283 161 K C -1.429 174.860 176.600 -0.517 0.000 1.044 161 K CA -1.492 54.506 56.287 -0.481 0.000 0.944 161 K CB -0.790 31.301 32.500 -0.683 0.000 1.012 161 K HN 0.472 nan 8.250 nan 0.000 0.472 162 P HA 0.028 nan 4.420 nan 0.000 0.263 162 P C -1.064 176.155 177.300 -0.134 0.000 1.386 162 P CA 0.471 63.426 63.100 -0.242 0.000 0.797 162 P CB -0.900 30.716 31.700 -0.140 0.000 1.381 163 Y N -5.345 114.951 120.300 -0.006 0.000 2.656 163 Y HA 0.649 5.184 4.550 -0.026 0.000 0.334 163 Y C 0.926 176.874 175.900 0.080 0.000 1.179 163 Y CA -1.023 57.125 58.100 0.080 0.000 1.050 163 Y CB -0.005 38.490 38.460 0.060 0.000 1.308 163 Y HN -0.322 nan 8.280 nan 0.000 0.456 164 K N 1.092 121.700 120.400 0.346 0.000 2.218 164 K HA 0.646 4.951 4.320 -0.025 0.000 0.214 164 K C 0.795 177.538 176.600 0.238 0.000 1.033 164 K CA 0.600 57.015 56.287 0.214 0.000 0.949 164 K CB -0.586 31.998 32.500 0.140 0.000 0.993 164 K HN 1.497 nan 8.250 nan 0.000 0.464 165 G N 1.815 110.732 108.800 0.195 0.000 3.171 165 G HA2 0.477 4.422 3.960 -0.025 0.000 0.305 165 G HA3 0.477 4.422 3.960 -0.025 0.000 0.305 165 G C -0.269 174.643 174.900 0.020 0.000 1.584 165 G CA 0.119 45.272 45.100 0.090 0.000 1.070 165 G HN 0.831 nan 8.290 nan 0.000 0.535 166 V N -0.190 119.695 119.914 -0.048 0.000 2.637 166 V HA 0.602 4.708 4.120 -0.025 0.000 0.296 166 V C -0.061 175.896 176.094 -0.227 0.000 1.046 166 V CA -0.643 61.557 62.300 -0.166 0.000 1.066 166 V CB 0.802 32.372 31.823 -0.423 0.000 0.968 166 V HN 0.503 nan 8.190 nan 0.000 0.483 167 K N 3.230 123.480 120.400 -0.250 0.000 2.385 167 K HA 0.851 5.157 4.320 -0.025 0.000 0.248 167 K C -1.413 175.026 176.600 -0.269 0.000 0.955 167 K CA -0.856 55.212 56.287 -0.366 0.000 0.816 167 K CB 2.693 34.755 32.500 -0.730 0.000 1.250 167 K HN 0.620 nan 8.250 nan 0.000 0.434 168 V N 3.398 123.191 119.914 -0.201 0.000 2.925 168 V HA 0.724 4.829 4.120 -0.025 0.000 0.311 168 V C -1.842 174.311 176.094 0.099 0.000 1.104 168 V CA -0.612 61.501 62.300 -0.311 0.000 0.954 168 V CB 1.419 32.852 31.823 -0.649 0.000 1.022 168 V HN 0.725 nan 8.190 nan 0.000 0.427 169 F N 5.600 125.509 119.950 -0.068 0.000 2.650 169 F HA 0.872 5.386 4.527 -0.023 0.000 0.320 169 F C -1.820 173.881 175.800 -0.164 0.000 1.091 169 F CA -1.348 56.620 58.000 -0.052 0.000 0.962 169 F CB 1.828 40.776 39.000 -0.085 0.000 1.363 169 F HN 0.514 nan 8.300 nan 0.000 0.482 170 L N 3.020 124.332 121.223 0.148 0.000 2.441 170 L HA 0.561 4.886 4.340 -0.025 0.000 0.270 170 L C -1.645 175.230 176.870 0.007 0.000 0.973 170 L CA -0.105 54.711 54.840 -0.040 0.000 0.842 170 L CB 1.481 43.418 42.059 -0.204 0.000 1.239 170 L HN 0.891 nan 8.230 nan 0.000 0.406 171 Q N 2.143 121.986 119.800 0.072 0.000 2.565 171 Q HA 0.435 4.760 4.340 -0.025 0.000 0.294 171 Q C -1.455 174.528 176.000 -0.028 0.000 1.005 171 Q CA -0.654 55.128 55.803 -0.035 0.000 0.771 171 Q CB 2.749 31.490 28.738 0.005 0.000 1.486 171 Q HN 0.588 nan 8.270 nan 0.000 0.422 172 D N 1.563 121.896 120.400 -0.112 0.000 2.304 172 D HA 0.054 4.679 4.640 -0.025 0.000 0.250 172 D C 0.867 177.114 176.300 -0.089 0.000 1.107 172 D CA -0.038 53.961 54.000 -0.002 0.000 0.885 172 D CB 1.600 42.327 40.800 -0.121 0.000 1.192 172 D HN 0.433 nan 8.370 nan 0.000 0.436 173 K N 3.371 123.806 120.400 0.057 0.000 2.032 173 K HA -0.143 4.162 4.320 -0.025 0.000 0.209 173 K C 2.140 178.569 176.600 -0.286 0.000 1.048 173 K CA 1.210 57.487 56.287 -0.016 0.000 0.927 173 K CB -0.148 32.415 32.500 0.105 0.000 0.712 173 K HN 0.707 nan 8.250 nan 0.000 0.441 174 W N 0.923 121.878 121.300 -0.575 0.000 2.364 174 W HA -0.133 4.512 4.660 -0.026 0.000 0.281 174 W C 1.149 177.480 176.519 -0.314 0.000 1.219 174 W CA 0.630 57.370 57.345 -1.009 0.000 1.220 174 W CB -0.616 28.401 29.460 -0.737 0.000 1.127 174 W HN -0.116 nan 8.180 nan 0.000 0.556 175 V N 2.927 122.292 119.914 -0.916 0.000 2.719 175 V HA -0.238 3.868 4.120 -0.025 0.000 0.252 175 V C 2.222 178.075 176.094 -0.402 0.000 1.065 175 V CA 1.962 63.700 62.300 -0.936 0.000 1.086 175 V CB -0.689 30.510 31.823 -1.039 0.000 0.700 175 V HN 0.378 nan 8.190 nan 0.000 0.467 176 I N -1.823 118.600 120.570 -0.245 0.000 4.018 176 I HA 0.569 4.725 4.170 -0.025 0.000 0.337 176 I C 0.978 177.106 176.117 0.019 0.000 1.327 176 I CA -0.267 60.945 61.300 -0.146 0.000 1.100 176 I CB -0.083 37.917 38.000 -0.000 0.000 1.025 176 I HN 0.034 nan 8.210 nan 0.000 0.396 177 A N 1.626 124.509 122.820 0.105 0.000 2.425 177 A HA 0.677 4.982 4.320 -0.025 0.000 0.249 177 A C 0.586 178.374 177.584 0.340 0.000 1.084 177 A CA 0.339 52.564 52.037 0.314 0.000 0.781 177 A CB 0.047 19.371 19.000 0.541 0.000 1.019 177 A HN 0.489 nan 8.150 nan 0.000 0.490 178 G N -0.287 108.710 108.800 0.329 0.000 2.753 178 G HA2 0.485 4.430 3.960 -0.025 0.000 0.285 178 G HA3 0.485 4.430 3.960 -0.025 0.000 0.285 178 G C 0.002 175.091 174.900 0.315 0.000 1.344 178 G CA 0.285 45.490 45.100 0.175 0.000 1.050 178 G HN 0.679 nan 8.290 nan 0.000 0.532 179 D N -1.530 118.915 120.400 0.075 0.000 2.379 179 D HA 0.071 4.696 4.640 -0.025 0.000 0.208 179 D C 0.687 177.156 176.300 0.281 0.000 1.065 179 D CA 0.049 54.006 54.000 -0.071 0.000 0.848 179 D CB 0.218 40.819 40.800 -0.332 0.000 0.949 179 D HN 0.159 nan 8.370 nan 0.000 0.509 180 L N 1.080 122.541 121.223 0.396 0.000 2.317 180 L HA 0.608 4.933 4.340 -0.025 0.000 0.281 180 L C 0.470 177.659 176.870 0.532 0.000 1.024 180 L CA -1.364 53.726 54.840 0.417 0.000 0.810 180 L CB 1.771 43.988 42.059 0.263 0.000 1.240 180 L HN -0.088 nan 8.230 nan 0.000 0.427 181 A N 1.998 125.153 122.820 0.558 0.000 2.555 181 A HA 0.281 4.586 4.320 -0.025 0.000 0.233 181 A C 1.227 178.952 177.584 0.234 0.000 1.060 181 A CA 0.554 52.846 52.037 0.426 0.000 0.759 181 A CB 0.274 19.605 19.000 0.552 0.000 0.995 181 A HN 0.991 nan 8.150 nan 0.000 0.506 182 G N 0.182 109.056 108.800 0.123 0.000 2.494 182 G HA2 0.321 4.266 3.960 -0.025 0.000 0.216 182 G HA3 0.321 4.266 3.960 -0.025 0.000 0.216 182 G C 0.619 175.581 174.900 0.103 0.000 1.140 182 G CA 1.124 46.283 45.100 0.098 0.000 0.801 182 G HN 1.608 nan 8.290 nan 0.000 0.536 183 S N -2.240 113.531 115.700 0.118 0.000 2.607 183 S HA 0.675 5.130 4.470 -0.025 0.000 0.273 183 S C 0.630 175.305 174.600 0.127 0.000 1.148 183 S CA 0.066 58.324 58.200 0.097 0.000 0.833 183 S CB 1.499 64.734 63.200 0.058 0.000 1.130 183 S HN 0.303 nan 8.310 nan 0.000 0.470 184 G N 1.789 110.648 108.800 0.098 0.000 2.632 184 G HA2 0.033 3.978 3.960 -0.025 0.000 0.220 184 G HA3 0.033 3.978 3.960 -0.025 0.000 0.220 184 G C 1.088 176.026 174.900 0.063 0.000 1.439 184 G CA 0.554 45.716 45.100 0.103 0.000 0.934 184 G HN 0.831 nan 8.290 nan 0.000 0.536 185 N N 0.462 119.183 118.700 0.034 0.000 2.272 185 N HA -0.103 4.622 4.740 -0.025 0.000 0.185 185 N C 1.490 176.988 175.510 -0.020 0.000 1.014 185 N CA 1.802 54.857 53.050 0.009 0.000 0.870 185 N CB -0.868 37.624 38.487 0.008 0.000 0.975 185 N HN 0.315 nan 8.380 nan 0.000 0.433 186 T N 0.161 114.701 114.554 -0.023 0.000 3.223 186 T HA 0.044 4.379 4.350 -0.025 0.000 0.259 186 T C -0.229 174.393 174.700 -0.130 0.000 1.015 186 T CA 0.211 62.276 62.100 -0.058 0.000 0.908 186 T CB -1.476 67.377 68.868 -0.025 0.000 1.054 186 T HN 0.481 nan 8.240 nan 0.000 0.567 187 T N 1.006 115.466 114.554 -0.157 0.000 2.975 187 T HA -0.220 4.115 4.350 -0.025 0.000 0.447 187 T C -0.109 174.312 174.700 -0.466 0.000 0.775 187 T CA 0.471 62.345 62.100 -0.377 0.000 2.468 187 T CB -2.096 66.289 68.868 -0.805 0.000 1.556 187 T HN 0.608 nan 8.240 nan 0.000 0.508 188 N N 0.920 119.561 118.700 -0.097 0.000 2.456 188 N HA 0.479 5.204 4.740 -0.025 0.000 0.296 188 N C 0.455 175.949 175.510 -0.025 0.000 1.102 188 N CA -0.929 52.081 53.050 -0.066 0.000 0.924 188 N CB 1.075 39.550 38.487 -0.021 0.000 1.186 188 N HN 0.464 nan 8.380 nan 0.000 0.492 189 I N 0.980 121.393 120.570 -0.262 0.000 2.588 189 I HA 0.113 4.268 4.170 -0.025 0.000 0.283 189 I C 1.219 177.068 176.117 -0.446 0.000 1.119 189 I CA -0.112 60.634 61.300 -0.924 0.000 1.419 189 I CB 0.714 38.135 38.000 -0.966 0.000 1.394 189 I HN 0.435 nan 8.210 nan 0.000 0.562 190 G N 3.832 112.406 108.800 -0.377 0.000 2.412 190 G HA2 0.499 4.444 3.960 -0.025 0.000 0.318 190 G HA3 0.499 4.444 3.960 -0.025 0.000 0.318 190 G C -0.241 174.722 174.900 0.106 0.000 1.146 190 G CA -0.437 44.669 45.100 0.010 0.000 0.882 190 G HN 0.676 nan 8.290 nan 0.000 0.501 191 S N 0.630 116.464 115.700 0.222 0.000 2.713 191 S HA 0.604 5.059 4.470 -0.025 0.000 0.277 191 S C 0.760 175.511 174.600 0.252 0.000 1.168 191 S CA -0.746 57.632 58.200 0.297 0.000 0.994 191 S CB 0.673 64.193 63.200 0.533 0.000 1.054 191 S HN 0.997 nan 8.310 nan 0.000 0.555 192 I N -0.749 119.911 120.570 0.151 0.000 2.836 192 I HA 0.325 4.481 4.170 -0.025 0.000 0.285 192 I C -0.039 176.181 176.117 0.171 0.000 1.174 192 I CA -0.321 60.998 61.300 0.032 0.000 1.405 192 I CB 0.073 37.937 38.000 -0.228 0.000 1.385 192 I HN 0.803 nan 8.210 nan 0.000 0.594 193 H N 4.633 123.721 119.070 0.030 0.000 2.690 193 H HA 0.797 5.338 4.556 -0.025 0.000 0.280 193 H C -0.793 174.534 175.328 -0.001 0.000 1.138 193 H CA -0.026 56.057 56.048 0.058 0.000 1.241 193 H CB 0.402 30.182 29.762 0.030 0.000 1.394 193 H HN 0.935 nan 8.280 nan 0.000 0.489 194 A N 4.184 126.910 122.820 -0.156 0.000 2.557 194 A HA 0.360 4.665 4.320 -0.025 0.000 0.292 194 A C -1.103 176.460 177.584 -0.036 0.000 1.139 194 A CA -0.890 51.026 52.037 -0.202 0.000 0.665 194 A CB 0.932 19.803 19.000 -0.215 0.000 1.285 194 A HN 0.748 nan 8.150 nan 0.000 0.433 195 H N -0.268 118.813 119.070 0.018 0.000 2.690 195 H HA 0.135 4.677 4.556 -0.024 0.000 0.365 195 H C 0.847 176.340 175.328 0.276 0.000 1.142 195 H CA 0.955 57.074 56.048 0.118 0.000 1.417 195 H CB 0.591 30.383 29.762 0.050 0.000 1.446 195 H HN 0.790 nan 8.280 nan 0.000 0.599 196 Y N 2.939 123.429 120.300 0.316 0.000 2.096 196 Y HA -0.392 4.143 4.550 -0.025 0.000 0.278 196 Y C 2.467 178.495 175.900 0.213 0.000 1.192 196 Y CA 3.129 61.399 58.100 0.284 0.000 1.143 196 Y CB -0.492 38.072 38.460 0.175 0.000 0.963 196 Y HN 0.735 nan 8.280 nan 0.000 0.505 197 K N 0.455 120.838 120.400 -0.029 0.000 2.113 197 K HA -0.210 4.095 4.320 -0.025 0.000 0.208 197 K C 1.725 178.190 176.600 -0.225 0.000 1.047 197 K CA 2.025 58.206 56.287 -0.177 0.000 0.928 197 K CB -1.269 31.216 32.500 -0.025 0.000 0.716 197 K HN 0.703 nan 8.250 nan 0.000 0.446 198 D N -0.976 119.329 120.400 -0.159 0.000 2.218 198 D HA -0.060 4.565 4.640 -0.025 0.000 0.204 198 D C 1.708 177.730 176.300 -0.464 0.000 0.976 198 D CA 1.062 54.894 54.000 -0.280 0.000 0.853 198 D CB -0.131 40.498 40.800 -0.285 0.000 0.939 198 D HN 0.533 nan 8.370 nan 0.000 0.481 199 F N 0.835 120.483 119.950 -0.503 0.000 2.149 199 F HA -0.126 4.387 4.527 -0.024 0.000 0.294 199 F C 2.591 177.899 175.800 -0.820 0.000 1.095 199 F CA 0.399 57.912 58.000 -0.812 0.000 1.276 199 F CB -0.696 37.489 39.000 -1.358 0.000 1.023 199 F HN -0.219 nan 8.300 nan 0.000 0.480 200 V N 0.307 119.865 119.914 -0.593 0.000 2.287 200 V HA -0.296 3.809 4.120 -0.025 0.000 0.248 200 V C 1.918 177.829 176.094 -0.304 0.000 1.053 200 V CA 2.152 64.199 62.300 -0.422 0.000 1.027 200 V CB -0.638 30.945 31.823 -0.400 0.000 0.646 200 V HN 0.365 nan 8.190 nan 0.000 0.447 201 E N -0.083 119.945 120.200 -0.287 0.000 2.427 201 E HA 0.121 4.456 4.350 -0.025 0.000 0.196 201 E C 1.544 177.996 176.600 -0.246 0.000 1.028 201 E CA 0.574 56.838 56.400 -0.227 0.000 0.864 201 E CB -0.103 29.484 29.700 -0.189 0.000 0.813 201 E HN 0.676 nan 8.360 nan 0.000 0.514 202 G N 1.369 109.979 108.800 -0.316 0.000 2.246 202 G HA2 -0.353 3.592 3.960 -0.025 0.000 0.273 202 G HA3 -0.353 3.592 3.960 -0.025 0.000 0.273 202 G C 0.364 175.080 174.900 -0.308 0.000 1.055 202 G CA 0.540 45.436 45.100 -0.339 0.000 0.851 202 G HN 0.385 nan 8.290 nan 0.000 0.500 203 K N 0.155 120.372 120.400 -0.305 0.000 2.278 203 K HA 0.706 5.011 4.320 -0.025 0.000 0.237 203 K C 1.275 177.721 176.600 -0.257 0.000 1.229 203 K CA 0.879 57.020 56.287 -0.243 0.000 1.155 203 K CB 0.138 32.510 32.500 -0.214 0.000 1.590 203 K HN 1.483 nan 8.250 nan 0.000 0.290 204 G N 0.037 108.701 108.800 -0.226 0.000 2.509 204 G HA2 0.470 4.415 3.960 -0.025 0.000 0.269 204 G HA3 0.470 4.415 3.960 -0.025 0.000 0.269 204 G C 0.953 175.771 174.900 -0.138 0.000 1.416 204 G CA 0.136 45.126 45.100 -0.183 0.000 1.052 204 G HN 0.880 nan 8.290 nan 0.000 0.542 205 I N -3.866 116.600 120.570 -0.174 0.000 4.139 205 I HA 0.465 4.620 4.170 -0.025 0.000 0.320 205 I C -0.090 175.878 176.117 -0.249 0.000 1.290 205 I CA -0.360 60.775 61.300 -0.275 0.000 1.253 205 I CB 0.189 37.914 38.000 -0.459 0.000 1.122 205 I HN 0.036 nan 8.210 nan 0.000 0.421 206 F N 2.772 122.812 119.950 0.150 0.000 2.389 206 F HA 0.265 4.777 4.527 -0.025 0.000 0.337 206 F C 1.204 177.198 175.800 0.324 0.000 1.112 206 F CA -0.216 57.931 58.000 0.246 0.000 1.192 206 F CB 0.331 39.572 39.000 0.402 0.000 1.185 206 F HN -0.057 nan 8.300 nan 0.000 0.552 207 D N -0.226 120.443 120.400 0.448 0.000 2.305 207 D HA 0.028 4.653 4.640 -0.025 0.000 0.206 207 D C 0.433 176.888 176.300 0.258 0.000 0.974 207 D CA 0.745 54.936 54.000 0.317 0.000 0.871 207 D CB 0.281 41.206 40.800 0.209 0.000 0.947 207 D HN 0.424 nan 8.370 nan 0.000 0.516 208 S N -1.477 114.287 115.700 0.107 0.000 2.625 208 S HA 0.272 4.727 4.470 -0.025 0.000 0.271 208 S C 0.510 174.604 174.600 -0.843 0.000 1.161 208 S CA -0.820 57.141 58.200 -0.398 0.000 0.820 208 S CB 2.375 65.468 63.200 -0.178 0.000 1.137 208 S HN -0.126 nan 8.310 nan 0.000 0.470 209 E N 0.274 119.661 120.200 -1.355 0.000 2.208 209 E HA -0.129 4.206 4.350 -0.025 0.000 0.193 209 E C 0.723 177.159 176.600 -0.272 0.000 0.988 209 E CA 1.424 57.164 56.400 -1.100 0.000 0.828 209 E CB -0.117 28.910 29.700 -1.122 0.000 0.763 209 E HN 0.663 nan 8.360 nan 0.000 0.478 210 D N 0.464 120.731 120.400 -0.221 0.000 2.117 210 D HA -0.178 4.448 4.640 -0.025 0.000 0.198 210 D C 1.736 178.016 176.300 -0.033 0.000 0.982 210 D CA 0.855 54.818 54.000 -0.062 0.000 0.828 210 D CB -0.120 40.661 40.800 -0.030 0.000 0.967 210 D HN 0.322 nan 8.370 nan 0.000 0.464 211 E N 0.171 120.361 120.200 -0.017 0.000 2.077 211 E HA -0.184 4.152 4.350 -0.025 0.000 0.193 211 E C 2.053 178.494 176.600 -0.264 0.000 0.989 211 E CA 0.518 56.950 56.400 0.055 0.000 0.800 211 E CB -0.140 29.709 29.700 0.248 0.000 0.746 211 E HN 0.167 nan 8.360 nan 0.000 0.452 212 F N 1.367 120.929 119.950 -0.648 0.000 2.069 212 F HA -0.232 4.280 4.527 -0.026 0.000 0.298 212 F C 1.867 177.411 175.800 -0.428 0.000 1.113 212 F CA 1.585 58.868 58.000 -1.194 0.000 1.214 212 F CB -0.455 38.185 39.000 -0.600 0.000 0.978 212 F HN -0.013 nan 8.300 nan 0.000 0.474 213 L N 0.104 121.053 121.223 -0.457 0.000 2.017 213 L HA -0.225 4.100 4.340 -0.025 0.000 0.208 213 L C 2.313 179.041 176.870 -0.237 0.000 1.073 213 L CA 1.853 56.471 54.840 -0.370 0.000 0.745 213 L CB -0.918 41.126 42.059 -0.024 0.000 0.894 213 L HN 0.204 nan 8.230 nan 0.000 0.432 214 D N -0.793 119.537 120.400 -0.118 0.000 2.104 214 D HA -0.281 4.345 4.640 -0.025 0.000 0.194 214 D C 2.053 178.324 176.300 -0.049 0.000 0.994 214 D CA 1.348 55.361 54.000 0.021 0.000 0.830 214 D CB -0.136 40.781 40.800 0.195 0.000 0.959 214 D HN 0.271 nan 8.370 nan 0.000 0.452 215 Y N -0.629 119.385 120.300 -0.475 0.000 2.097 215 Y HA -0.198 4.337 4.550 -0.025 0.000 0.282 215 Y C 1.779 177.361 175.900 -0.529 0.000 1.152 215 Y CA 1.943 59.621 58.100 -0.703 0.000 1.136 215 Y CB -0.550 37.374 38.460 -0.892 0.000 0.975 215 Y HN 0.098 nan 8.280 nan 0.000 0.498 216 W N -0.461 120.725 121.300 -0.191 0.000 2.800 216 W HA 0.070 4.717 4.660 -0.022 0.000 0.249 216 W C 2.382 178.737 176.519 -0.274 0.000 1.294 216 W CA 0.559 57.721 57.345 -0.305 0.000 1.402 216 W CB -0.084 29.117 29.460 -0.431 0.000 1.126 216 W HN -0.145 nan 8.180 nan 0.000 0.652 217 R N 0.293 120.748 120.500 -0.075 0.000 2.193 217 R HA 0.028 4.353 4.340 -0.025 0.000 0.213 217 R C 1.123 177.408 176.300 -0.025 0.000 1.055 217 R CA 1.023 57.099 56.100 -0.041 0.000 0.995 217 R CB -0.196 30.082 30.300 -0.037 0.000 0.893 217 R HN 0.057 nan 8.270 nan 0.000 0.459 218 N N -1.081 117.581 118.700 -0.063 0.000 2.197 218 N HA -0.046 4.680 4.740 -0.025 0.000 0.228 218 N C -1.091 174.203 175.510 -0.361 0.000 1.212 218 N CA -0.129 52.860 53.050 -0.102 0.000 0.883 218 N CB 0.701 39.211 38.487 0.037 0.000 1.107 218 N HN 0.094 nan 8.380 nan 0.000 0.519 219 Y N 2.331 122.275 120.300 -0.594 0.000 2.465 219 Y HA 0.083 4.618 4.550 -0.025 0.000 0.331 219 Y C 0.428 175.969 175.900 -0.598 0.000 1.102 219 Y CA -0.116 57.451 58.100 -0.887 0.000 1.358 219 Y CB 0.443 38.276 38.460 -1.046 0.000 1.213 219 Y HN -0.095 nan 8.280 nan 0.000 0.525 220 E N 3.856 123.536 120.200 -0.866 0.000 2.313 220 E HA 0.209 4.544 4.350 -0.025 0.000 0.276 220 E C 0.830 177.195 176.600 -0.391 0.000 1.031 220 E CA -0.054 56.038 56.400 -0.512 0.000 0.857 220 E CB 0.995 30.391 29.700 -0.508 0.000 1.040 220 E HN 0.682 nan 8.360 nan 0.000 0.408 221 R N 0.528 120.995 120.500 -0.054 0.000 2.103 221 R HA -0.078 4.248 4.340 -0.025 0.000 0.242 221 R C 0.743 177.056 176.300 0.022 0.000 1.142 221 R CA 1.885 58.054 56.100 0.115 0.000 0.960 221 R CB -0.431 29.933 30.300 0.106 0.000 0.858 221 R HN 0.678 nan 8.270 nan 0.000 0.439 222 T N -3.530 110.974 114.554 -0.082 0.000 2.912 222 T HA 0.289 4.625 4.350 -0.025 0.000 0.288 222 T C 0.988 175.596 174.700 -0.152 0.000 1.030 222 T CA -0.432 61.623 62.100 -0.075 0.000 1.020 222 T CB 1.971 70.811 68.868 -0.047 0.000 1.056 222 T HN 0.087 nan 8.240 nan 0.000 0.480 223 S N 0.327 115.961 115.700 -0.110 0.000 2.447 223 S HA -0.082 4.374 4.470 -0.025 0.000 0.233 223 S C 2.515 177.041 174.600 -0.123 0.000 1.006 223 S CA 1.188 59.310 58.200 -0.130 0.000 0.957 223 S CB -1.247 61.913 63.200 -0.066 0.000 0.773 223 S HN 1.041 nan 8.310 nan 0.000 0.507 224 Q N 2.159 121.902 119.800 -0.095 0.000 2.002 224 Q HA 0.042 4.367 4.340 -0.025 0.000 0.204 224 Q C 2.278 178.212 176.000 -0.110 0.000 0.988 224 Q CA 1.916 57.670 55.803 -0.081 0.000 0.843 224 Q CB -1.310 27.392 28.738 -0.061 0.000 0.908 224 Q HN 0.709 nan 8.270 nan 0.000 0.420 225 L N 0.225 121.365 121.223 -0.138 0.000 2.005 225 L HA -0.139 4.186 4.340 -0.025 0.000 0.207 225 L C 2.824 179.545 176.870 -0.248 0.000 1.072 225 L CA 1.692 56.430 54.840 -0.170 0.000 0.744 225 L CB -0.478 41.477 42.059 -0.173 0.000 0.895 225 L HN 0.615 nan 8.230 nan 0.000 0.433 226 R N 0.533 120.827 120.500 -0.343 0.000 2.346 226 R HA -0.035 4.291 4.340 -0.025 0.000 0.199 226 R C 1.529 177.647 176.300 -0.305 0.000 1.015 226 R CA 0.960 56.779 56.100 -0.467 0.000 1.058 226 R CB -1.168 28.695 30.300 -0.728 0.000 0.921 226 R HN 0.427 nan 8.270 nan 0.000 0.475 227 N N 1.382 119.963 118.700 -0.197 0.000 2.300 227 N HA -0.122 4.603 4.740 -0.025 0.000 0.179 227 N C 1.439 176.892 175.510 -0.096 0.000 1.016 227 N CA 1.214 54.192 53.050 -0.119 0.000 0.876 227 N CB -0.555 37.881 38.487 -0.084 0.000 0.979 227 N HN 0.660 nan 8.380 nan 0.000 0.432 228 D N -1.043 119.289 120.400 -0.113 0.000 2.427 228 D HA 0.367 4.992 4.640 -0.025 0.000 0.224 228 D C 0.961 177.214 176.300 -0.078 0.000 1.157 228 D CA 0.399 54.358 54.000 -0.068 0.000 0.828 228 D CB -0.121 40.648 40.800 -0.052 0.000 0.974 228 D HN 0.636 nan 8.370 nan 0.000 0.498 229 K N -1.439 118.860 120.400 -0.169 0.000 2.954 229 K HA 0.406 4.711 4.320 -0.025 0.000 0.274 229 K C -1.272 175.195 176.600 -0.221 0.000 1.929 229 K CA -0.168 55.953 56.287 -0.277 0.000 1.134 229 K CB 1.183 33.336 32.500 -0.579 0.000 2.612 229 K HN 0.364 nan 8.250 nan 0.000 0.579 230 Y N -2.374 117.670 120.300 -0.426 0.000 2.519 230 Y HA 0.492 5.027 4.550 -0.025 0.000 0.336 230 Y C -0.455 175.269 175.900 -0.294 0.000 1.089 230 Y CA -0.288 57.642 58.100 -0.282 0.000 1.025 230 Y CB 0.827 39.148 38.460 -0.231 0.000 1.318 230 Y HN 0.361 nan 8.280 nan 0.000 0.452 231 N N 1.325 120.025 118.700 0.001 0.000 2.197 231 N HA 0.296 5.021 4.740 -0.025 0.000 0.201 231 N C -0.361 175.284 175.510 0.227 0.000 1.148 231 N CA 0.690 53.732 53.050 -0.013 0.000 0.883 231 N CB 0.013 38.483 38.487 -0.029 0.000 1.012 231 N HN 0.846 nan 8.380 nan 0.000 0.507 232 N N -1.985 116.915 118.700 0.334 0.000 3.039 232 N HA 0.373 5.098 4.740 -0.025 0.000 0.257 232 N C 0.089 175.846 175.510 0.410 0.000 1.497 232 N CA -0.662 52.588 53.050 0.333 0.000 0.861 232 N CB 0.342 38.928 38.487 0.166 0.000 1.479 232 N HN -0.118 nan 8.380 nan 0.000 0.547 233 I N 0.314 120.978 120.570 0.158 0.000 2.252 233 I HA -0.124 4.031 4.170 -0.025 0.000 0.245 233 I C 1.493 177.731 176.117 0.202 0.000 1.102 233 I CA 1.645 63.011 61.300 0.109 0.000 1.385 233 I CB -0.631 37.247 38.000 -0.203 0.000 1.064 233 I HN 0.617 nan 8.210 nan 0.000 0.414 234 S N 0.271 116.046 115.700 0.125 0.000 2.359 234 S HA -0.228 4.227 4.470 -0.025 0.000 0.224 234 S C 1.882 176.559 174.600 0.128 0.000 1.035 234 S CA 1.684 59.946 58.200 0.103 0.000 1.018 234 S CB -0.552 62.686 63.200 0.063 0.000 0.876 234 S HN 0.559 nan 8.310 nan 0.000 0.448 235 E N -0.041 120.256 120.200 0.162 0.000 2.110 235 E HA -0.165 4.170 4.350 -0.025 0.000 0.193 235 E C 1.874 178.591 176.600 0.195 0.000 0.988 235 E CA 1.121 57.627 56.400 0.177 0.000 0.804 235 E CB -0.245 29.571 29.700 0.193 0.000 0.745 235 E HN 0.687 nan 8.360 nan 0.000 0.458 236 Y N 1.692 122.010 120.300 0.030 0.000 2.181 236 Y HA -0.181 4.355 4.550 -0.024 0.000 0.288 236 Y C 2.044 177.971 175.900 0.045 0.000 1.146 236 Y CA 1.575 59.495 58.100 -0.300 0.000 1.164 236 Y CB -0.001 38.212 38.460 -0.412 0.000 0.982 236 Y HN -0.189 nan 8.280 nan 0.000 0.515 237 R N -0.003 120.492 120.500 -0.009 0.000 2.115 237 R HA -0.162 4.164 4.340 -0.025 0.000 0.230 237 R C 2.048 178.345 176.300 -0.005 0.000 1.111 237 R CA 1.320 57.393 56.100 -0.046 0.000 0.976 237 R CB -0.442 29.922 30.300 0.106 0.000 0.870 237 R HN 0.380 nan 8.270 nan 0.000 0.445 238 N N 0.228 118.958 118.700 0.050 0.000 2.216 238 N HA -0.196 4.529 4.740 -0.025 0.000 0.183 238 N C 1.385 176.967 175.510 0.121 0.000 1.017 238 N CA 0.989 54.087 53.050 0.080 0.000 0.861 238 N CB -0.230 38.302 38.487 0.074 0.000 0.986 238 N HN 0.272 nan 8.380 nan 0.000 0.428 239 W N 0.759 121.999 121.300 -0.100 0.000 2.363 239 W HA -0.007 4.639 4.660 -0.024 0.000 0.296 239 W C 1.646 178.065 176.519 -0.167 0.000 1.212 239 W CA 0.896 58.179 57.345 -0.103 0.000 1.260 239 W CB -0.136 29.268 29.460 -0.093 0.000 1.131 239 W HN 0.018 nan 8.180 nan 0.000 0.530 240 I N -0.336 120.092 120.570 -0.237 0.000 2.233 240 I HA -0.275 3.880 4.170 -0.025 0.000 0.243 240 I C 2.196 178.174 176.117 -0.231 0.000 1.093 240 I CA 1.457 62.533 61.300 -0.373 0.000 1.380 240 I CB -1.840 35.933 38.000 -0.377 0.000 1.067 240 I HN 0.061 nan 8.210 nan 0.000 0.413 241 Y N 2.970 123.155 120.300 -0.192 0.000 2.165 241 Y HA -0.281 4.255 4.550 -0.025 0.000 0.286 241 Y C 2.757 178.575 175.900 -0.138 0.000 1.155 241 Y CA 2.045 60.067 58.100 -0.130 0.000 1.164 241 Y CB -0.107 38.306 38.460 -0.078 0.000 0.978 241 Y HN 0.208 nan 8.280 nan 0.000 0.513 242 R N -0.648 119.847 120.500 -0.008 0.000 2.275 242 R HA 0.215 4.540 4.340 -0.025 0.000 0.199 242 R C 1.092 177.274 176.300 -0.197 0.000 0.989 242 R CA 0.984 57.046 56.100 -0.064 0.000 1.016 242 R CB -0.135 30.167 30.300 0.003 0.000 0.918 242 R HN 0.390 nan 8.270 nan 0.000 0.473 243 G N 1.495 110.108 108.800 -0.312 0.000 2.147 243 G HA2 -0.206 3.740 3.960 -0.025 0.000 0.128 243 G HA3 -0.206 3.740 3.960 -0.025 0.000 0.128 243 G C -0.242 174.356 174.900 -0.503 0.000 1.026 243 G CA -0.373 44.522 45.100 -0.342 0.000 0.693 243 G HN 0.269 nan 8.290 nan 0.000 0.499 244 R N -1.737 118.229 120.500 -0.889 0.000 3.261 244 R HA -0.005 4.320 4.340 -0.025 0.000 0.257 244 R C 0.484 176.264 176.300 -0.868 0.000 1.014 244 R CA 2.032 57.138 56.100 -1.658 0.000 0.681 244 R CB -2.356 27.231 30.300 -1.187 0.000 1.155 244 R HN 1.854 nan 8.270 nan 0.000 0.424 245 K N 0.000 120.054 120.400 -0.576 0.000 2.780 245 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 245 K CA 0.000 56.228 56.287 -0.097 0.000 0.838 245 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543