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 2ghr_1_A DATA FIRST_RESID 17 DATA SEQUENCE EENIFVXTKE RAETQDIRAL KIAILNLXPT KQETEAQLLR LIGNTPLQLD DATA SEQUENCE VHLLHXESXX XXXXXXXXXX SFYKTFRDIE NEKFDGLIIT GAPVETLSFE DATA SEQUENCE EVDYWEELKR IXEYSKTNVT STLHICWGAQ AGLYHHYGVQ KYPLKEKXFG DATA SEQUENCE VFEHEVREQH VKLLQGFDEL FFAPHSRHTE VRESDIREVK ELTLLANSEE DATA SEQUENCE AGVHLVIGQE GRQVFALGHS EYSCDTLKQE YERDRDKGLN IDVPKNYFKH DATA SEQUENCE DNPNEKPLVR WRSHGNLLFS NWLNYYVYQE T 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.614 176.600 0.023 0.000 1.382 17 E CA 0.000 56.420 56.400 0.033 0.000 0.976 17 E CB 0.000 29.734 29.700 0.057 0.000 0.812 18 E N 1.897 122.105 120.200 0.014 0.000 2.072 18 E HA -0.118 4.232 4.350 0.000 0.000 0.191 18 E C 0.395 176.983 176.600 -0.019 0.000 0.985 18 E CA 1.413 57.812 56.400 -0.002 0.000 0.801 18 E CB -0.314 nan 29.700 nan 0.000 0.750 18 E HN 0.334 nan 8.360 nan 0.000 0.452 19 N N -0.021 118.664 118.700 -0.024 0.000 2.500 19 N HA 0.431 5.171 4.740 0.000 0.000 0.236 19 N C -1.241 174.219 175.510 -0.084 0.000 1.022 19 N CA -0.282 52.714 53.050 -0.091 0.000 0.935 19 N CB 1.057 39.460 38.487 -0.139 0.000 1.147 19 N HN 0.281 nan 8.380 nan 0.000 0.512 20 I N 2.283 122.809 120.570 -0.074 0.000 2.396 20 I HA 0.302 4.472 4.170 0.000 0.000 0.292 20 I C 0.059 176.137 176.117 -0.065 0.000 0.999 20 I CA -0.403 60.903 61.300 0.011 0.000 1.310 20 I CB 0.340 38.356 38.000 0.028 0.000 1.404 20 I HN 0.255 nan 8.210 nan 0.000 0.496 21 F N 4.505 124.455 119.950 0.002 0.000 2.370 21 F HA 0.547 5.074 4.527 0.000 0.000 0.324 21 F C 0.576 176.377 175.800 0.002 0.000 1.116 21 F CA -0.249 57.752 58.000 0.002 0.000 1.123 21 F CB 0.907 39.908 39.000 0.002 0.000 1.238 21 F HN 0.083 nan 8.300 nan 0.000 0.536 25 K N 3.310 123.722 120.400 0.021 0.000 2.310 25 K HA 0.187 4.507 4.320 0.000 0.000 0.290 25 K C -0.027 176.582 176.600 0.015 0.000 1.077 25 K CA -0.124 56.174 56.287 0.018 0.000 0.922 25 K CB 0.503 33.013 32.500 0.017 0.000 1.057 25 K HN 0.785 nan 8.250 nan 0.000 0.479 26 E N 3.921 124.131 120.200 0.015 0.000 2.384 26 E HA -0.020 4.330 4.350 0.000 0.000 0.266 26 E C 0.084 176.688 176.600 0.007 0.000 1.012 26 E CA -0.079 56.328 56.400 0.012 0.000 0.901 26 E CB 0.656 30.363 29.700 0.012 0.000 0.967 26 E HN 0.526 nan 8.360 nan 0.000 0.435 27 R N 0.955 121.457 120.500 0.003 0.000 2.679 27 R HA 0.275 4.615 4.340 0.000 0.000 0.268 27 R C -0.283 176.013 176.300 -0.007 0.000 1.044 27 R CA -0.422 55.676 56.100 -0.002 0.000 1.105 27 R CB 0.290 30.587 30.300 -0.005 0.000 0.989 27 R HN 0.397 nan 8.270 nan 0.000 0.447 28 A N 3.132 125.944 122.820 -0.014 0.000 2.484 28 A HA 0.048 4.368 4.320 0.000 0.000 0.268 28 A C -0.118 177.447 177.584 -0.031 0.000 1.114 28 A CA -0.423 51.599 52.037 -0.025 0.000 0.780 28 A CB 0.069 19.046 19.000 -0.039 0.000 1.061 28 A HN 0.763 nan 8.150 nan 0.000 0.505 29 E N 3.104 123.288 120.200 -0.026 0.000 2.261 29 E HA 0.024 4.374 4.350 0.000 0.000 0.308 29 E C 1.016 177.591 176.600 -0.042 0.000 1.400 29 E CA 0.492 56.877 56.400 -0.026 0.000 1.542 29 E CB -0.398 29.295 29.700 -0.012 0.000 1.369 29 E HN 0.821 nan 8.360 nan 0.000 0.493 30 T N -2.379 112.137 114.554 -0.064 0.000 3.100 30 T HA -0.115 4.235 4.350 0.000 0.000 0.253 30 T C 1.638 176.296 174.700 -0.069 0.000 1.118 30 T CA 0.159 62.201 62.100 -0.096 0.000 1.058 30 T CB 0.057 68.842 68.868 -0.138 0.000 0.953 30 T HN 0.301 nan 8.240 nan 0.000 0.515 31 Q N 1.624 121.397 119.800 -0.046 0.000 2.096 31 Q HA -0.204 4.136 4.340 0.000 0.000 0.208 31 Q C 1.033 177.017 176.000 -0.027 0.000 0.993 31 Q CA 2.064 57.847 55.803 -0.033 0.000 0.862 31 Q CB -0.596 28.128 28.738 -0.023 0.000 0.915 31 Q HN 0.345 nan 8.270 nan 0.000 0.416 32 D N 0.194 120.581 120.400 -0.021 0.000 2.342 32 D HA 0.260 4.900 4.640 0.000 0.000 0.221 32 D C -0.228 176.070 176.300 -0.004 0.000 1.101 32 D CA 0.002 53.996 54.000 -0.010 0.000 0.837 32 D CB 0.174 40.971 40.800 -0.004 0.000 0.938 32 D HN 0.293 nan 8.370 nan 0.000 0.508 33 I N 1.414 121.974 120.570 -0.016 0.000 2.416 33 I HA 0.073 4.244 4.170 0.000 0.000 0.288 33 I C 1.099 177.218 176.117 0.004 0.000 1.051 33 I CA -0.621 60.680 61.300 0.001 0.000 1.375 33 I CB 0.838 38.801 38.000 -0.062 0.000 1.407 33 I HN -0.239 nan 8.210 nan 0.000 0.516 34 R N 5.559 126.077 120.500 0.030 0.000 2.638 34 R HA 0.167 4.507 4.340 0.000 0.000 0.268 34 R C -0.059 176.252 176.300 0.019 0.000 1.006 34 R CA -0.335 55.777 56.100 0.021 0.000 1.088 34 R CB 0.539 30.853 30.300 0.023 0.000 0.950 34 R HN 0.752 nan 8.270 nan 0.000 0.419 35 A N 5.267 128.091 122.820 0.007 0.000 2.498 35 A HA 0.157 4.477 4.320 0.000 0.000 0.239 35 A C 0.184 177.780 177.584 0.020 0.000 1.068 35 A CA -0.235 51.806 52.037 0.007 0.000 0.766 35 A CB 0.164 19.169 19.000 0.007 0.000 1.003 35 A HN 0.727 nan 8.150 nan 0.000 0.497 36 L N 2.123 123.360 121.223 0.023 0.000 2.367 36 L HA 0.241 4.581 4.340 0.000 0.000 0.275 36 L C 0.754 177.662 176.870 0.065 0.000 1.129 36 L CA -0.037 54.824 54.840 0.035 0.000 0.839 36 L CB 0.584 42.652 42.059 0.016 0.000 1.133 36 L HN 0.714 nan 8.230 nan 0.000 0.453 37 K N 4.579 125.016 120.400 0.062 0.000 2.262 37 K HA 0.555 4.875 4.320 0.000 0.000 0.282 37 K C -0.962 175.824 176.600 0.310 0.000 1.066 37 K CA -0.292 56.058 56.287 0.104 0.000 0.901 37 K CB 0.615 33.022 32.500 -0.156 0.000 1.089 37 K HN 0.479 nan 8.250 nan 0.000 0.476 38 I N 3.098 123.936 120.570 0.447 0.000 2.498 38 I HA 0.390 4.560 4.170 0.000 0.000 0.290 38 I C -0.635 175.763 176.117 0.467 0.000 1.032 38 I CA -0.828 60.732 61.300 0.433 0.000 1.073 38 I CB 2.131 40.298 38.000 0.279 0.000 1.251 38 I HN 0.604 nan 8.210 nan 0.000 0.426 39 A N 7.310 130.260 122.820 0.218 0.000 2.350 39 A HA 0.862 5.182 4.320 0.000 0.000 0.324 39 A C -0.806 176.816 177.584 0.063 0.000 1.118 39 A CA -0.486 51.552 52.037 0.002 0.000 0.783 39 A CB 0.970 19.608 19.000 -0.604 0.000 1.236 39 A HN 0.659 nan 8.150 nan 0.000 0.457 40 I N 2.448 123.068 120.570 0.084 0.000 2.410 40 I HA 0.242 4.412 4.170 0.000 0.000 0.286 40 I C -1.058 175.116 176.117 0.095 0.000 1.009 40 I CA -0.622 60.740 61.300 0.103 0.000 1.111 40 I CB 1.790 39.867 38.000 0.129 0.000 1.262 40 I HN 0.540 nan 8.210 nan 0.000 0.443 41 L N 7.766 129.036 121.223 0.079 0.000 2.272 41 L HA 0.402 4.742 4.340 0.000 0.000 0.284 41 L C -0.181 176.761 176.870 0.119 0.000 1.045 41 L CA 0.053 54.944 54.840 0.085 0.000 0.842 41 L CB 0.381 42.461 42.059 0.035 0.000 1.224 41 L HN 0.452 nan 8.230 nan 0.000 0.430 42 N N 5.663 124.458 118.700 0.158 0.000 2.420 42 N HA 0.318 5.058 4.740 0.000 0.000 0.249 42 N C -0.724 174.839 175.510 0.089 0.000 1.033 42 N CA -0.148 52.993 53.050 0.152 0.000 0.944 42 N CB 0.528 39.135 38.487 0.199 0.000 1.113 42 N HN 0.612 nan 8.380 nan 0.000 0.502 46 T N 0.521 115.089 114.554 0.022 0.000 4.475 46 T HA 0.427 4.777 4.350 0.000 0.000 0.254 46 T C 1.175 175.901 174.700 0.043 0.000 1.160 46 T CA 1.374 63.490 62.100 0.026 0.000 1.091 46 T CB -0.505 nan 68.868 nan 0.000 1.377 46 T HN 0.616 nan 8.240 nan 0.000 1.057 47 K N 0.452 120.879 120.400 0.045 0.000 2.026 47 K HA -0.154 4.166 4.320 0.000 0.000 0.208 47 K C 2.351 179.007 176.600 0.093 0.000 1.048 47 K CA 1.516 57.845 56.287 0.070 0.000 0.929 47 K CB 0.072 32.601 32.500 0.048 0.000 0.713 47 K HN 0.684 nan 8.250 nan 0.000 0.439 48 Q N 0.406 120.252 119.800 0.078 0.000 2.050 48 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 48 Q C 1.904 177.940 176.000 0.060 0.000 0.980 48 Q CA 2.020 57.867 55.803 0.075 0.000 0.840 48 Q CB -0.050 28.723 28.738 0.058 0.000 0.898 48 Q HN 0.248 nan 8.270 nan 0.000 0.424 49 E N -0.383 119.846 120.200 0.048 0.000 2.049 49 E HA -0.183 4.167 4.350 0.000 0.000 0.198 49 E C 1.846 178.481 176.600 0.057 0.000 1.007 49 E CA 2.305 58.729 56.400 0.039 0.000 0.809 49 E CB -0.347 29.364 29.700 0.018 0.000 0.749 49 E HN 0.412 nan 8.360 nan 0.000 0.450 50 T N 0.508 115.109 114.554 0.080 0.000 2.652 50 T HA -0.239 4.111 4.350 0.000 0.000 0.267 50 T C 1.734 176.498 174.700 0.106 0.000 1.039 50 T CA 1.590 63.760 62.100 0.115 0.000 1.153 50 T CB -0.456 68.497 68.868 0.142 0.000 0.863 50 T HN 0.382 nan 8.240 nan 0.000 0.428 51 E N 1.138 121.400 120.200 0.102 0.000 2.049 51 E HA -0.214 4.136 4.350 0.000 0.000 0.198 51 E C 2.432 179.059 176.600 0.045 0.000 1.007 51 E CA 1.290 57.742 56.400 0.087 0.000 0.809 51 E CB -0.298 29.462 29.700 0.099 0.000 0.749 51 E HN 0.475 nan 8.360 nan 0.000 0.450 52 A N 0.742 123.582 122.820 0.034 0.000 1.883 52 A HA -0.278 4.043 4.320 0.000 0.000 0.217 52 A C 2.126 179.714 177.584 0.007 0.000 1.186 52 A CA 1.914 53.958 52.037 0.012 0.000 0.624 52 A CB -0.688 18.320 19.000 0.013 0.000 0.822 52 A HN 0.402 nan 8.150 nan 0.000 0.444 53 Q N -0.448 119.367 119.800 0.025 0.000 2.030 53 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 53 Q C 2.129 178.096 176.000 -0.055 0.000 0.986 53 Q CA 1.720 57.531 55.803 0.014 0.000 0.843 53 Q CB -0.394 28.390 28.738 0.075 0.000 0.904 53 Q HN 0.684 nan 8.270 nan 0.000 0.420 54 L N 0.291 121.497 121.223 -0.028 0.000 2.083 54 L HA -0.202 4.138 4.340 0.000 0.000 0.209 54 L C 2.310 179.145 176.870 -0.057 0.000 1.083 54 L CA 0.811 55.606 54.840 -0.075 0.000 0.752 54 L CB -0.393 41.712 42.059 0.076 0.000 0.899 54 L HN 0.264 nan 8.230 nan 0.000 0.433 55 L N -0.680 120.535 121.223 -0.014 0.000 2.056 55 L HA -0.184 4.156 4.340 0.000 0.000 0.207 55 L C 2.841 179.696 176.870 -0.025 0.000 1.078 55 L CA 1.214 56.051 54.840 -0.005 0.000 0.749 55 L CB -0.423 41.627 42.059 -0.014 0.000 0.901 55 L HN 0.200 nan 8.230 nan 0.000 0.433 56 R N -0.018 120.455 120.500 -0.045 0.000 2.091 56 R HA -0.156 4.184 4.340 0.000 0.000 0.238 56 R C 2.262 178.520 176.300 -0.070 0.000 1.136 56 R CA 1.250 57.321 56.100 -0.048 0.000 0.959 56 R CB -0.413 29.860 30.300 -0.045 0.000 0.856 56 R HN 0.292 nan 8.270 nan 0.000 0.437 57 L N 0.860 121.986 121.223 -0.163 0.000 2.141 57 L HA -0.075 4.265 4.340 0.000 0.000 0.209 57 L C 2.258 179.094 176.870 -0.056 0.000 1.094 57 L CA 0.895 55.582 54.840 -0.256 0.000 0.763 57 L CB -0.307 41.242 42.059 -0.851 0.000 0.908 57 L HN 0.296 nan 8.230 nan 0.000 0.437 58 I N -3.857 116.728 120.570 0.025 0.000 3.564 58 I HA 0.125 4.295 4.170 0.000 0.000 0.294 58 I C 2.066 178.241 176.117 0.096 0.000 1.289 58 I CA 0.665 62.069 61.300 0.173 0.000 1.325 58 I CB -0.767 37.377 38.000 0.239 0.000 1.039 58 I HN 0.044 nan 8.210 nan 0.000 0.474 59 G N 1.810 110.636 108.800 0.043 0.000 2.509 59 G HA2 -0.156 3.805 3.960 0.000 0.000 0.218 59 G HA3 -0.156 3.805 3.960 0.000 0.000 0.218 59 G C 0.824 175.740 174.900 0.027 0.000 1.124 59 G CA 0.026 45.141 45.100 0.023 0.000 0.776 59 G HN 0.411 nan 8.290 nan 0.000 0.547 60 N N 1.151 119.882 118.700 0.052 0.000 3.105 60 N HA 0.072 4.812 4.740 0.000 0.000 0.309 60 N C -0.325 175.210 175.510 0.042 0.000 1.291 60 N CA 0.602 53.685 53.050 0.055 0.000 1.153 60 N CB 0.044 38.588 38.487 0.094 0.000 1.447 60 N HN 0.194 nan 8.380 nan 0.000 0.555 61 T N -0.679 113.880 114.554 0.010 0.000 3.047 61 T HA 0.231 4.581 4.350 0.000 0.000 0.340 61 T C -2.241 172.431 174.700 -0.046 0.000 1.421 61 T CA -1.001 61.080 62.100 -0.031 0.000 1.090 61 T CB 1.626 70.468 68.868 -0.044 0.000 1.292 61 T HN -0.051 nan 8.240 nan 0.000 0.480 62 P HA 0.212 nan 4.420 nan 0.000 0.237 62 P C 0.459 177.708 177.300 -0.085 0.000 1.178 62 P CA 0.090 63.149 63.100 -0.069 0.000 0.766 62 P CB 0.147 31.802 31.700 -0.075 0.000 0.876 63 L N -0.062 121.096 121.223 -0.109 0.000 2.466 63 L HA 0.234 4.574 4.340 0.000 0.000 0.257 63 L C 0.954 177.783 176.870 -0.068 0.000 1.189 63 L CA -0.568 54.200 54.840 -0.120 0.000 0.813 63 L CB 0.102 42.058 42.059 -0.173 0.000 1.118 63 L HN -0.055 nan 8.230 nan 0.000 0.471 64 Q N 1.587 121.353 119.800 -0.056 0.000 2.235 64 Q HA 0.567 4.908 4.340 0.000 0.000 0.250 64 Q C -1.525 174.468 176.000 -0.012 0.000 0.909 64 Q CA -0.423 55.363 55.803 -0.028 0.000 0.910 64 Q CB 1.170 29.894 28.738 -0.024 0.000 1.223 64 Q HN 0.455 nan 8.270 nan 0.000 0.432 65 L N 3.310 124.536 121.223 0.005 0.000 2.381 65 L HA 0.464 4.804 4.340 0.000 0.000 0.274 65 L C -1.142 175.749 176.870 0.035 0.000 0.988 65 L CA -1.051 53.807 54.840 0.030 0.000 0.824 65 L CB 2.026 44.113 42.059 0.045 0.000 1.263 65 L HN 0.613 nan 8.230 nan 0.000 0.410 66 D N 3.144 123.581 120.400 0.062 0.000 2.359 66 D HA 0.301 4.941 4.640 0.000 0.000 0.230 66 D C -0.440 175.934 176.300 0.123 0.000 1.118 66 D CA -0.092 53.938 54.000 0.050 0.000 0.844 66 D CB 2.404 43.249 40.800 0.076 0.000 1.059 66 D HN 0.027 nan 8.370 nan 0.000 0.493 67 V N 4.360 124.296 119.914 0.037 0.000 2.350 67 V HA 0.151 4.271 4.120 0.000 0.000 0.276 67 V C 0.229 176.333 176.094 0.018 0.000 1.028 67 V CA -0.674 61.689 62.300 0.104 0.000 0.860 67 V CB 0.831 32.689 31.823 0.058 0.000 0.990 67 V HN 0.456 nan 8.190 nan 0.000 0.453 68 H N 5.579 124.740 119.070 0.152 0.000 2.519 68 H HA 0.451 5.008 4.556 0.000 0.000 0.316 68 H C -0.541 174.805 175.328 0.030 0.000 1.065 68 H CA -0.548 55.574 56.048 0.123 0.000 1.264 68 H CB 1.736 31.665 29.762 0.279 0.000 1.413 68 H HN 0.450 nan 8.280 nan 0.000 0.465 69 L N 5.124 126.350 121.223 0.004 0.000 2.305 69 L HA 0.337 4.677 4.340 0.000 0.000 0.281 69 L C -0.037 176.833 176.870 0.000 0.000 1.085 69 L CA -0.296 54.480 54.840 -0.107 0.000 0.813 69 L CB 0.701 42.407 42.059 -0.588 0.000 1.157 69 L HN 0.323 nan 8.230 nan 0.000 0.436 70 L N 2.614 123.913 121.223 0.126 0.000 2.333 70 L HA 0.677 5.017 4.340 0.000 0.000 0.263 70 L C -0.710 176.275 176.870 0.192 0.000 1.014 70 L CA -0.976 53.931 54.840 0.112 0.000 0.820 70 L CB 2.021 44.111 42.059 0.052 0.000 1.352 70 L HN 0.645 nan 8.230 nan 0.000 0.421 88 F N 1.964 121.928 119.950 0.022 0.000 2.706 88 F HA 0.473 5.000 4.527 0.000 0.000 0.313 88 F C 0.087 175.729 175.800 -0.264 0.000 1.096 88 F CA -0.391 57.521 58.000 -0.146 0.000 1.219 88 F CB 0.400 39.247 39.000 -0.254 0.000 1.051 88 F HN 0.426 nan 8.300 nan 0.000 0.568 89 Y N 1.065 121.399 120.300 0.056 0.000 2.361 89 Y HA 0.553 5.103 4.550 0.000 0.000 0.332 89 Y C 0.309 176.109 175.900 -0.166 0.000 1.101 89 Y CA -0.952 57.068 58.100 -0.133 0.000 1.137 89 Y CB 1.228 39.474 38.460 -0.357 0.000 1.207 89 Y HN -0.190 nan 8.280 nan 0.000 0.463 90 K N 0.317 120.703 120.400 -0.024 0.000 2.378 90 K HA 0.658 4.978 4.320 0.000 0.000 0.244 90 K C -0.708 175.893 176.600 0.001 0.000 1.039 90 K CA -0.990 55.304 56.287 0.012 0.000 0.863 90 K CB 2.035 34.575 32.500 0.066 0.000 1.326 90 K HN 0.710 nan 8.250 nan 0.000 0.460 91 T N -2.365 112.228 114.554 0.066 0.000 2.940 91 T HA 0.261 4.611 4.350 0.000 0.000 0.288 91 T C 0.763 175.512 174.700 0.083 0.000 1.045 91 T CA -0.730 61.439 62.100 0.116 0.000 1.018 91 T CB 0.633 69.587 68.868 0.143 0.000 1.151 91 T HN 0.486 nan 8.240 nan 0.000 0.529 92 F N 1.425 121.339 119.950 -0.061 0.000 2.120 92 F HA -0.068 4.459 4.527 0.000 0.000 0.300 92 F C 2.533 178.256 175.800 -0.128 0.000 1.095 92 F CA 1.387 59.294 58.000 -0.154 0.000 1.249 92 F CB -0.441 38.459 39.000 -0.166 0.000 0.995 92 F HN 0.585 nan 8.300 nan 0.000 0.480 93 R N 0.190 120.566 120.500 -0.206 0.000 2.133 93 R HA -0.206 4.134 4.340 0.000 0.000 0.247 93 R C 1.769 177.920 176.300 -0.248 0.000 1.151 93 R CA 1.766 57.705 56.100 -0.268 0.000 0.971 93 R CB -0.655 29.598 30.300 -0.078 0.000 0.866 93 R HN 0.385 nan 8.270 nan 0.000 0.447 94 D N 0.143 120.457 120.400 -0.144 0.000 2.312 94 D HA -0.075 4.566 4.640 0.000 0.000 0.211 94 D C 1.616 177.867 176.300 -0.082 0.000 0.964 94 D CA 1.044 54.998 54.000 -0.076 0.000 0.877 94 D CB 0.183 40.981 40.800 -0.004 0.000 0.924 94 D HN 0.470 nan 8.370 nan 0.000 0.515 95 I N -2.180 118.292 120.570 -0.164 0.000 4.240 95 I HA 0.182 4.352 4.170 0.000 0.000 0.331 95 I C 1.615 177.633 176.117 -0.165 0.000 1.381 95 I CA -0.318 60.948 61.300 -0.056 0.000 1.136 95 I CB 0.102 38.155 38.000 0.088 0.000 1.137 95 I HN -0.257 nan 8.210 nan 0.000 0.411 96 E N 1.227 121.128 120.200 -0.498 0.000 2.265 96 E HA -0.148 4.202 4.350 0.000 0.000 0.196 96 E C 0.562 177.179 176.600 0.028 0.000 0.996 96 E CA 1.008 57.088 56.400 -0.532 0.000 0.832 96 E CB -0.410 28.745 29.700 -0.907 0.000 0.756 96 E HN 0.516 nan 8.360 nan 0.000 0.491 97 N N 0.748 119.453 118.700 0.008 0.000 2.235 97 N HA 0.126 4.866 4.740 0.000 0.000 0.209 97 N C -0.466 175.100 175.510 0.093 0.000 1.122 97 N CA 0.184 53.270 53.050 0.060 0.000 0.845 97 N CB 0.593 39.083 38.487 0.006 0.000 1.004 97 N HN 0.321 nan 8.380 nan 0.000 0.499 98 E N 0.347 120.649 120.200 0.171 0.000 2.243 98 E HA 0.397 4.747 4.350 0.000 0.000 0.260 98 E C -0.408 176.324 176.600 0.219 0.000 0.985 98 E CA -0.561 55.917 56.400 0.130 0.000 0.858 98 E CB 1.848 31.597 29.700 0.081 0.000 1.210 98 E HN -0.135 nan 8.360 nan 0.000 0.411 99 K N 0.975 121.399 120.400 0.039 0.000 2.316 99 K HA 0.489 4.809 4.320 0.000 0.000 0.251 99 K C -1.329 175.227 176.600 -0.073 0.000 0.934 99 K CA -0.553 55.765 56.287 0.051 0.000 0.802 99 K CB 1.176 33.662 32.500 -0.024 0.000 1.171 99 K HN 0.239 nan 8.250 nan 0.000 0.426 100 F N 0.484 120.440 119.950 0.009 0.000 2.561 100 F HA 0.220 4.747 4.527 0.000 0.000 0.321 100 F C 1.166 176.965 175.800 -0.002 0.000 1.065 100 F CA -0.599 57.410 58.000 0.016 0.000 0.934 100 F CB 1.717 40.758 39.000 0.069 0.000 1.215 100 F HN 0.559 nan 8.300 nan 0.000 0.471 101 D N 0.885 121.380 120.400 0.159 0.000 2.162 101 D HA 0.125 4.765 4.640 0.000 0.000 0.203 101 D C 0.721 177.057 176.300 0.059 0.000 0.967 101 D CA 0.961 54.998 54.000 0.061 0.000 0.840 101 D CB 0.306 41.114 40.800 0.013 0.000 0.972 101 D HN 0.588 nan 8.370 nan 0.000 0.482 102 G N 0.014 108.900 108.800 0.145 0.000 2.690 102 G HA2 0.521 4.481 3.960 0.000 0.000 0.293 102 G HA3 0.521 4.481 3.960 0.000 0.000 0.293 102 G C -2.020 173.049 174.900 0.281 0.000 1.399 102 G CA -0.456 44.731 45.100 0.146 0.000 0.890 102 G HN 0.069 nan 8.290 nan 0.000 0.485 103 L N 0.687 122.120 121.223 0.349 0.000 2.455 103 L HA 0.751 5.091 4.340 0.000 0.000 0.264 103 L C -1.261 175.704 176.870 0.158 0.000 0.968 103 L CA -0.720 54.229 54.840 0.182 0.000 0.827 103 L CB 1.887 43.973 42.059 0.044 0.000 1.317 103 L HN 0.486 nan 8.230 nan 0.000 0.407 104 I N 5.940 126.568 120.570 0.095 0.000 2.362 104 I HA 0.432 4.603 4.170 0.000 0.000 0.289 104 I C -0.637 175.463 176.117 -0.029 0.000 0.994 104 I CA -0.466 60.818 61.300 -0.026 0.000 1.158 104 I CB 1.620 39.658 38.000 0.064 0.000 1.315 104 I HN 0.488 nan 8.210 nan 0.000 0.451 105 I N 5.877 126.385 120.570 -0.104 0.000 2.328 105 I HA 0.203 4.373 4.170 0.000 0.000 0.287 105 I C 0.868 177.044 176.117 0.100 0.000 1.012 105 I CA -0.394 60.905 61.300 -0.001 0.000 1.195 105 I CB 1.645 39.626 38.000 -0.033 0.000 1.350 105 I HN 0.626 nan 8.210 nan 0.000 0.464 106 T N 2.680 117.334 114.554 0.166 0.000 2.732 106 T HA 0.430 4.780 4.350 0.000 0.000 0.287 106 T C 0.747 175.645 174.700 0.330 0.000 0.993 106 T CA -0.459 61.779 62.100 0.231 0.000 0.966 106 T CB 1.180 70.183 68.868 0.226 0.000 1.047 106 T HN 0.579 nan 8.240 nan 0.000 0.527 107 G N -0.652 108.374 108.800 0.376 0.000 2.588 107 G HA2 0.595 4.555 3.960 0.000 0.000 0.278 107 G HA3 0.595 4.555 3.960 0.000 0.000 0.278 107 G C -0.526 174.609 174.900 0.393 0.000 1.307 107 G CA -0.528 44.854 45.100 0.471 0.000 1.016 107 G HN 1.302 nan 8.290 nan 0.000 0.503 108 A N -0.586 122.426 122.820 0.320 0.000 2.612 108 A HA 0.733 5.054 4.320 0.000 0.000 0.293 108 A C -2.746 174.789 177.584 -0.082 0.000 1.075 108 A CA -0.973 51.105 52.037 0.068 0.000 0.680 108 A CB 1.770 20.733 19.000 -0.062 0.000 1.279 108 A HN 0.493 nan 8.150 nan 0.000 0.411 109 P HA 0.267 nan 4.420 nan 0.000 0.214 109 P C 0.189 177.359 177.300 -0.216 0.000 1.807 109 P CA 0.224 63.262 63.100 -0.103 0.000 0.921 109 P CB -0.296 31.372 31.700 -0.053 0.000 1.835 110 V N -2.290 117.383 119.914 -0.401 0.000 3.261 110 V HA 0.165 4.285 4.120 0.000 0.000 0.330 110 V C 1.532 177.358 176.094 -0.448 0.000 1.461 110 V CA -0.064 61.952 62.300 -0.474 0.000 1.127 110 V CB -0.368 31.050 31.823 -0.676 0.000 1.044 110 V HN 0.159 nan 8.190 nan 0.000 0.499 111 E N 1.613 121.645 120.200 -0.280 0.000 2.268 111 E HA -0.190 4.160 4.350 0.000 0.000 0.195 111 E C 1.783 178.322 176.600 -0.102 0.000 0.995 111 E CA 1.734 58.107 56.400 -0.046 0.000 0.836 111 E CB -0.443 29.340 29.700 0.137 0.000 0.763 111 E HN 0.736 nan 8.360 nan 0.000 0.491 112 T N -0.848 113.616 114.554 -0.149 0.000 3.088 112 T HA 0.127 4.477 4.350 0.000 0.000 0.259 112 T C 0.911 175.491 174.700 -0.200 0.000 1.122 112 T CA -0.176 61.830 62.100 -0.157 0.000 1.095 112 T CB -0.298 68.480 68.868 -0.151 0.000 0.930 112 T HN 0.030 nan 8.240 nan 0.000 0.508 113 L N 2.054 123.138 121.223 -0.233 0.000 2.418 113 L HA 0.366 4.706 4.340 0.000 0.000 0.265 113 L C 0.582 177.238 176.870 -0.356 0.000 1.143 113 L CA -0.848 53.839 54.840 -0.255 0.000 0.809 113 L CB 0.726 42.639 42.059 -0.243 0.000 1.124 113 L HN 0.077 nan 8.230 nan 0.000 0.456 114 S N 0.639 116.133 115.700 -0.343 0.000 2.562 114 S HA 0.080 4.550 4.470 0.000 0.000 0.281 114 S C 0.983 175.292 174.600 -0.485 0.000 1.333 114 S CA -0.499 57.435 58.200 -0.445 0.000 1.052 114 S CB 0.375 63.393 63.200 -0.303 0.000 0.884 114 S HN 0.349 nan 8.310 nan 0.000 0.506 115 F N 1.708 121.321 119.950 -0.562 0.000 2.115 115 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 115 F C 2.200 177.354 175.800 -1.076 0.000 1.092 115 F CA 1.507 58.984 58.000 -0.873 0.000 1.245 115 F CB -0.569 37.578 39.000 -1.421 0.000 0.995 115 F HN 0.545 nan 8.300 nan 0.000 0.481 116 E N -0.393 119.410 120.200 -0.662 0.000 2.347 116 E HA -0.109 4.241 4.350 0.000 0.000 0.196 116 E C 1.926 178.411 176.600 -0.192 0.000 1.008 116 E CA 0.599 56.712 56.400 -0.479 0.000 0.852 116 E CB -0.222 29.364 29.700 -0.190 0.000 0.783 116 E HN 0.294 nan 8.360 nan 0.000 0.505 117 E N 0.044 120.122 120.200 -0.204 0.000 2.371 117 E HA -0.003 4.347 4.350 0.000 0.000 0.194 117 E C 0.095 176.616 176.600 -0.132 0.000 1.012 117 E CA 0.134 56.452 56.400 -0.136 0.000 0.860 117 E CB 0.242 29.851 29.700 -0.153 0.000 0.811 117 E HN 0.066 nan 8.360 nan 0.000 0.502 118 V N 3.582 123.402 119.914 -0.156 0.000 2.493 118 V HA -0.094 4.026 4.120 0.000 0.000 0.292 118 V C 1.266 177.253 176.094 -0.178 0.000 1.016 118 V CA 0.129 62.296 62.300 -0.221 0.000 1.097 118 V CB 0.630 32.327 31.823 -0.210 0.000 0.947 118 V HN 0.029 nan 8.190 nan 0.000 0.479 119 D N 3.748 124.012 120.400 -0.227 0.000 2.154 119 D HA -0.227 4.413 4.640 0.000 0.000 0.190 119 D C 1.446 177.761 176.300 0.025 0.000 1.003 119 D CA 2.371 56.324 54.000 -0.079 0.000 0.849 119 D CB -0.190 40.590 40.800 -0.033 0.000 0.942 119 D HN 0.938 nan 8.370 nan 0.000 0.446 120 Y N -2.025 118.364 120.300 0.148 0.000 2.495 120 Y HA 0.206 4.757 4.550 0.000 0.000 0.293 120 Y C 1.785 177.807 175.900 0.203 0.000 1.186 120 Y CA -1.063 57.120 58.100 0.139 0.000 1.266 120 Y CB -1.263 37.255 38.460 0.097 0.000 1.101 120 Y HN 0.120 nan 8.280 nan 0.000 0.517 121 W N 2.286 123.621 121.300 0.059 0.000 2.318 121 W HA -0.211 4.450 4.660 0.000 0.000 0.313 121 W C 1.072 177.646 176.519 0.092 0.000 1.221 121 W CA 2.183 59.600 57.345 0.120 0.000 1.266 121 W CB 0.193 29.708 29.460 0.090 0.000 1.150 121 W HN 0.229 nan 8.180 nan 0.000 0.496 122 E N 0.293 120.517 120.200 0.039 0.000 2.106 122 E HA -0.250 4.100 4.350 0.000 0.000 0.192 122 E C 1.860 178.363 176.600 -0.162 0.000 0.984 122 E CA 1.622 57.960 56.400 -0.104 0.000 0.806 122 E CB -0.661 29.060 29.700 0.035 0.000 0.750 122 E HN 0.565 nan 8.360 nan 0.000 0.458 123 E N 0.407 120.572 120.200 -0.058 0.000 2.152 123 E HA -0.150 4.200 4.350 0.000 0.000 0.192 123 E C 2.105 178.568 176.600 -0.230 0.000 0.983 123 E CA 0.343 56.689 56.400 -0.090 0.000 0.818 123 E CB 0.025 29.738 29.700 0.022 0.000 0.758 123 E HN 0.061 nan 8.360 nan 0.000 0.467 124 L N 1.323 122.433 121.223 -0.188 0.000 2.141 124 L HA -0.094 4.246 4.340 0.000 0.000 0.209 124 L C 2.033 178.567 176.870 -0.560 0.000 1.094 124 L CA 1.674 56.352 54.840 -0.271 0.000 0.763 124 L CB -0.158 41.871 42.059 -0.049 0.000 0.908 124 L HN -0.048 nan 8.230 nan 0.000 0.437 125 K N -0.929 119.007 120.400 -0.773 0.000 2.057 125 K HA -0.132 4.188 4.320 0.000 0.000 0.207 125 K C 2.213 178.466 176.600 -0.578 0.000 1.049 125 K CA 1.418 57.151 56.287 -0.922 0.000 0.931 125 K CB -0.086 31.905 32.500 -0.848 0.000 0.714 125 K HN 0.284 nan 8.250 nan 0.000 0.440 126 R N 0.432 120.660 120.500 -0.453 0.000 2.092 126 R HA -0.013 4.327 4.340 0.000 0.000 0.231 126 R C 1.163 177.091 176.300 -0.619 0.000 1.119 126 R CA 0.666 56.526 56.100 -0.400 0.000 0.970 126 R CB -0.322 29.776 30.300 -0.337 0.000 0.864 126 R HN 0.142 nan 8.270 nan 0.000 0.440 130 Y N 2.983 123.301 120.300 0.030 0.000 2.207 130 Y HA -0.222 4.328 4.550 -0.000 0.000 0.287 130 Y C 2.371 178.339 175.900 0.113 0.000 1.156 130 Y CA 2.798 60.969 58.100 0.118 0.000 1.182 130 Y CB -0.127 38.466 38.460 0.222 0.000 0.979 130 Y HN 0.111 nan 8.280 nan 0.000 0.521 131 S N -0.383 115.392 115.700 0.127 0.000 2.402 131 S HA -0.193 4.277 4.470 0.000 0.000 0.229 131 S C 1.914 176.494 174.600 -0.034 0.000 1.021 131 S CA 1.191 59.408 58.200 0.028 0.000 0.974 131 S CB -0.477 62.820 63.200 0.160 0.000 0.800 131 S HN 0.561 nan 8.310 nan 0.000 0.484 132 K N 0.861 121.269 120.400 0.014 0.000 2.074 132 K HA -0.107 4.213 4.320 0.000 0.000 0.209 132 K C 2.470 179.038 176.600 -0.054 0.000 1.048 132 K CA 1.983 58.256 56.287 -0.024 0.000 0.926 132 K CB -0.384 32.122 32.500 0.010 0.000 0.713 132 K HN 0.803 nan 8.250 nan 0.000 0.444 133 T N -3.028 111.473 114.554 -0.089 0.000 3.034 133 T HA 0.088 4.438 4.350 0.000 0.000 0.248 133 T C 1.214 175.818 174.700 -0.160 0.000 1.040 133 T CA 0.379 62.421 62.100 -0.096 0.000 1.107 133 T CB 0.063 68.893 68.868 -0.062 0.000 0.932 133 T HN 0.001 nan 8.240 nan 0.000 0.474 134 N N 0.501 119.002 118.700 -0.332 0.000 2.184 134 N HA 0.347 5.087 4.740 0.000 0.000 0.206 134 N C -0.930 174.448 175.510 -0.220 0.000 1.151 134 N CA -0.035 52.782 53.050 -0.388 0.000 0.878 134 N CB 1.324 39.300 38.487 -0.852 0.000 1.014 134 N HN 0.270 nan 8.380 nan 0.000 0.512 135 V N -0.043 119.785 119.914 -0.142 0.000 2.638 135 V HA 0.245 4.365 4.120 0.000 0.000 0.306 135 V C 0.929 177.035 176.094 0.020 0.000 1.052 135 V CA -0.596 61.712 62.300 0.013 0.000 0.885 135 V CB 1.814 33.676 31.823 0.065 0.000 0.999 135 V HN 0.051 nan 8.190 nan 0.000 0.424 136 T N 1.542 116.118 114.554 0.037 0.000 2.674 136 T HA -0.069 4.281 4.350 0.000 0.000 0.265 136 T C 0.774 175.511 174.700 0.061 0.000 1.039 136 T CA 1.804 63.917 62.100 0.021 0.000 1.150 136 T CB 0.037 68.900 68.868 -0.008 0.000 0.864 136 T HN 0.610 nan 8.240 nan 0.000 0.427 137 S N 0.383 116.146 115.700 0.105 0.000 2.614 137 S HA 0.477 4.947 4.470 0.000 0.000 0.275 137 S C -1.158 173.643 174.600 0.335 0.000 1.161 137 S CA -0.732 57.595 58.200 0.212 0.000 0.969 137 S CB 1.559 64.922 63.200 0.272 0.000 1.059 137 S HN 0.177 nan 8.310 nan 0.000 0.482 138 T N 4.740 119.423 114.554 0.215 0.000 2.779 138 T HA 0.482 4.832 4.350 0.000 0.000 0.280 138 T C -0.763 173.848 174.700 -0.149 0.000 0.987 138 T CA -0.369 61.775 62.100 0.074 0.000 0.966 138 T CB 1.014 69.855 68.868 -0.046 0.000 0.933 138 T HN 0.526 nan 8.240 nan 0.000 0.442 139 L N 4.921 125.924 121.223 -0.366 0.000 2.264 139 L HA 0.491 4.831 4.340 0.000 0.000 0.289 139 L C -0.943 175.624 176.870 -0.506 0.000 1.044 139 L CA -0.258 54.182 54.840 -0.666 0.000 0.807 139 L CB 0.200 41.421 42.059 -1.398 0.000 1.192 139 L HN 0.633 nan 8.230 nan 0.000 0.425 140 H N 5.281 124.197 119.070 -0.256 0.000 2.459 140 H HA 0.600 5.156 4.556 0.000 0.000 0.332 140 H C -0.642 174.679 175.328 -0.012 0.000 1.094 140 H CA -0.453 55.575 56.048 -0.033 0.000 1.224 140 H CB 1.273 31.132 29.762 0.162 0.000 1.449 140 H HN 0.537 nan 8.280 nan 0.000 0.484 141 I N 2.217 122.874 120.570 0.145 0.000 2.433 141 I HA 0.138 4.308 4.170 0.000 0.000 0.292 141 I C 0.686 176.876 176.117 0.122 0.000 1.001 141 I CA -0.571 60.787 61.300 0.097 0.000 1.119 141 I CB 1.473 39.547 38.000 0.124 0.000 1.289 141 I HN 0.842 nan 8.210 nan 0.000 0.438 142 C N 5.264 124.553 119.300 -0.019 0.000 0.606 142 C HA -0.352 4.108 4.460 0.000 0.000 0.037 142 C C 2.143 177.262 174.990 0.215 0.000 0.295 142 C CA 1.630 60.642 59.018 -0.010 0.000 0.542 142 C CB -1.484 26.152 27.740 -0.174 0.000 3.212 142 C HN 1.062 nan 8.230 nan 0.000 1.113 143 W N 1.925 123.326 121.300 0.169 0.000 2.338 143 W HA 0.048 4.708 4.660 -0.000 0.000 0.304 143 W C 2.157 178.853 176.519 0.295 0.000 1.212 143 W CA 2.898 60.383 57.345 0.233 0.000 1.264 143 W CB -1.026 28.574 29.460 0.233 0.000 1.142 143 W HN 0.811 nan 8.180 nan 0.000 0.512 144 G N 0.244 109.276 108.800 0.386 0.000 2.469 144 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 144 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 144 G C 1.587 176.598 174.900 0.185 0.000 1.136 144 G CA 1.579 46.822 45.100 0.238 0.000 0.759 144 G HN 0.502 nan 8.290 nan 0.000 0.562 145 A N 0.352 123.301 122.820 0.216 0.000 1.898 145 A HA -0.044 4.276 4.320 0.000 0.000 0.216 145 A C 2.346 179.911 177.584 -0.031 0.000 1.181 145 A CA 1.851 54.030 52.037 0.238 0.000 0.620 145 A CB -0.409 18.731 19.000 0.232 0.000 0.819 145 A HN 0.453 nan 8.150 nan 0.000 0.442 146 Q N -0.488 119.273 119.800 -0.066 0.000 2.084 146 Q HA -0.117 4.224 4.340 0.000 0.000 0.202 146 Q C 2.424 178.266 176.000 -0.264 0.000 0.978 146 Q CA 1.443 57.198 55.803 -0.080 0.000 0.844 146 Q CB -0.425 28.349 28.738 0.061 0.000 0.898 146 Q HN 0.674 nan 8.270 nan 0.000 0.426 147 A N 1.016 123.541 122.820 -0.492 0.000 1.902 147 A HA -0.130 4.190 4.320 0.000 0.000 0.217 147 A C 2.300 179.727 177.584 -0.261 0.000 1.181 147 A CA 1.710 53.387 52.037 -0.600 0.000 0.623 147 A CB -1.217 17.380 19.000 -0.671 0.000 0.818 147 A HN 0.486 nan 8.150 nan 0.000 0.443 148 G N -0.389 108.341 108.800 -0.117 0.000 2.402 148 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 148 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 148 G C 1.569 176.429 174.900 -0.065 0.000 1.162 148 G CA 0.990 46.101 45.100 0.018 0.000 0.777 148 G HN 0.421 nan 8.290 nan 0.000 0.539 149 L N -1.059 119.962 121.223 -0.337 0.000 2.056 149 L HA -0.028 4.312 4.340 0.000 0.000 0.207 149 L C 2.559 179.361 176.870 -0.114 0.000 1.078 149 L CA 1.158 55.791 54.840 -0.345 0.000 0.749 149 L CB -0.445 41.331 42.059 -0.472 0.000 0.901 149 L HN 0.297 nan 8.230 nan 0.000 0.433 150 Y N 0.021 120.138 120.300 -0.305 0.000 2.114 150 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 150 Y C 2.859 178.632 175.900 -0.211 0.000 1.143 150 Y CA 2.145 60.061 58.100 -0.307 0.000 1.135 150 Y CB -0.428 37.592 38.460 -0.735 0.000 0.980 150 Y HN 0.216 nan 8.280 nan 0.000 0.499 151 H N -1.074 117.771 119.070 -0.375 0.000 2.299 151 H HA -0.137 4.419 4.556 0.000 0.000 0.302 151 H C 2.173 177.214 175.328 -0.479 0.000 1.078 151 H CA 2.560 58.340 56.048 -0.446 0.000 1.323 151 H CB -0.450 29.039 29.762 -0.454 0.000 1.381 151 H HN 0.373 nan 8.280 nan 0.000 0.498 152 H N -1.566 117.237 119.070 -0.445 0.000 2.428 152 H HA -0.050 4.506 4.556 0.000 0.000 0.296 152 H C 0.793 175.559 175.328 -0.937 0.000 1.062 152 H CA 1.543 57.136 56.048 -0.759 0.000 1.350 152 H CB 0.224 29.501 29.762 -0.809 0.000 1.403 152 H HN 0.516 nan 8.280 nan 0.000 0.533 153 Y N -1.581 118.649 120.300 -0.116 0.000 2.563 153 Y HA 0.319 4.869 4.550 -0.000 0.000 0.250 153 Y C 1.664 177.476 175.900 -0.146 0.000 1.126 153 Y CA 0.204 58.235 58.100 -0.115 0.000 1.231 153 Y CB 0.908 39.310 38.460 -0.097 0.000 1.288 153 Y HN 0.220 nan 8.280 nan 0.000 0.537 154 G N 0.761 109.480 108.800 -0.135 0.000 2.143 154 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 154 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 154 G C -0.160 174.755 174.900 0.025 0.000 0.991 154 G CA 0.247 45.255 45.100 -0.153 0.000 0.689 154 G HN 0.115 nan 8.290 nan 0.000 0.522 155 V N 1.395 121.348 119.914 0.064 0.000 2.470 155 V HA 0.293 4.414 4.120 0.000 0.000 0.276 155 V C 0.890 177.118 176.094 0.224 0.000 1.040 155 V CA 0.120 62.487 62.300 0.111 0.000 1.008 155 V CB 1.188 33.026 31.823 0.026 0.000 0.990 155 V HN 0.512 nan 8.190 nan 0.000 0.477 156 Q N 4.033 123.955 119.800 0.205 0.000 2.260 156 Q HA 0.446 4.786 4.340 0.000 0.000 0.238 156 Q C -0.069 175.887 176.000 -0.073 0.000 0.948 156 Q CA -0.686 55.157 55.803 0.067 0.000 0.895 156 Q CB 1.488 30.143 28.738 -0.138 0.000 1.218 156 Q HN 0.798 nan 8.270 nan 0.000 0.470 157 K N 0.241 120.499 120.400 -0.237 0.000 2.139 157 K HA 0.552 4.872 4.320 0.000 0.000 0.243 157 K C -1.324 174.941 176.600 -0.559 0.000 0.983 157 K CA -0.640 55.522 56.287 -0.208 0.000 0.890 157 K CB 1.089 33.525 32.500 -0.107 0.000 1.090 157 K HN 0.445 nan 8.250 nan 0.000 0.445 158 Y N -0.398 119.887 120.300 -0.025 0.000 2.504 158 Y HA 0.332 4.882 4.550 -0.000 0.000 0.344 158 Y C -2.524 173.361 175.900 -0.025 0.000 1.023 158 Y CA -2.538 55.543 58.100 -0.032 0.000 1.020 158 Y CB 2.189 40.636 38.460 -0.020 0.000 1.282 158 Y HN 0.571 nan 8.280 nan 0.000 0.454 159 P HA 0.202 nan 4.420 nan 0.000 0.271 159 P C -0.857 176.491 177.300 0.080 0.000 1.218 159 P CA -0.024 63.119 63.100 0.071 0.000 0.780 159 P CB 0.786 32.508 31.700 0.037 0.000 0.901 160 L N 2.783 124.050 121.223 0.073 0.000 2.334 160 L HA 0.342 4.682 4.340 0.000 0.000 0.275 160 L C 1.620 178.522 176.870 0.054 0.000 1.036 160 L CA -0.646 54.223 54.840 0.049 0.000 0.807 160 L CB 1.167 43.244 42.059 0.029 0.000 1.231 160 L HN 0.334 nan 8.230 nan 0.000 0.438 161 K N 0.854 121.274 120.400 0.033 0.000 2.148 161 K HA -0.093 4.227 4.320 0.000 0.000 0.204 161 K C -0.007 176.624 176.600 0.052 0.000 1.050 161 K CA 1.059 57.367 56.287 0.035 0.000 0.942 161 K CB 0.129 32.641 32.500 0.020 0.000 0.724 161 K HN 0.658 nan 8.250 nan 0.000 0.446 162 E N -0.094 120.133 120.200 0.044 0.000 2.393 162 E HA 0.288 4.638 4.350 0.000 0.000 0.273 162 E C -1.127 175.467 176.600 -0.010 0.000 0.918 162 E CA -1.090 55.340 56.400 0.049 0.000 0.773 162 E CB 1.653 31.383 29.700 0.050 0.000 1.275 162 E HN -0.178 nan 8.360 nan 0.000 0.451 166 G N 2.213 110.879 108.800 -0.223 0.000 2.350 166 G HA2 0.427 4.387 3.960 0.000 0.000 0.276 166 G HA3 0.427 4.387 3.960 0.000 0.000 0.276 166 G C -2.405 172.068 174.900 -0.710 0.000 1.313 166 G CA -0.219 44.470 45.100 -0.684 0.000 0.903 166 G HN 0.701 nan 8.290 nan 0.000 0.490 167 V N 0.636 120.081 119.914 -0.780 0.000 2.398 167 V HA 0.777 4.897 4.120 0.000 0.000 0.286 167 V C -0.798 174.992 176.094 -0.506 0.000 1.026 167 V CA -0.346 61.694 62.300 -0.433 0.000 0.868 167 V CB 0.846 32.602 31.823 -0.112 0.000 0.982 167 V HN 0.556 nan 8.190 nan 0.000 0.443 168 F N 1.351 121.447 119.950 0.243 0.000 2.563 168 F HA 0.481 5.009 4.527 0.000 0.000 0.316 168 F C 0.310 176.099 175.800 -0.017 0.000 1.076 168 F CA -0.875 57.188 58.000 0.105 0.000 0.921 168 F CB 1.715 40.652 39.000 -0.105 0.000 1.209 168 F HN 0.441 nan 8.300 nan 0.000 0.462 169 E N 1.329 121.460 120.200 -0.116 0.000 2.316 169 E HA 0.232 4.582 4.350 0.000 0.000 0.275 169 E C -1.228 175.042 176.600 -0.551 0.000 1.029 169 E CA -0.198 55.841 56.400 -0.601 0.000 0.871 169 E CB 0.452 29.822 29.700 -0.549 0.000 1.022 169 E HN 0.563 nan 8.360 nan 0.000 0.418 170 H N 1.977 120.660 119.070 -0.645 0.000 2.710 170 H HA 0.379 4.935 4.556 0.000 0.000 0.361 170 H C -0.776 174.262 175.328 -0.484 0.000 1.175 170 H CA -0.779 54.918 56.048 -0.584 0.000 1.206 170 H CB 1.535 30.760 29.762 -0.895 0.000 1.750 170 H HN 0.471 nan 8.280 nan 0.000 0.553 171 E N 0.839 120.989 120.200 -0.084 0.000 2.248 171 E HA 0.403 4.753 4.350 0.000 0.000 0.267 171 E C -1.061 175.658 176.600 0.197 0.000 0.877 171 E CA -0.865 55.564 56.400 0.047 0.000 0.759 171 E CB 1.785 31.491 29.700 0.009 0.000 1.182 171 E HN 0.292 nan 8.360 nan 0.000 0.418 172 V N 4.824 124.911 119.914 0.288 0.000 2.585 172 V HA 0.045 4.165 4.120 0.000 0.000 0.296 172 V C 1.129 177.293 176.094 0.117 0.000 1.035 172 V CA 0.261 62.710 62.300 0.248 0.000 1.084 172 V CB 0.918 32.874 31.823 0.221 0.000 0.953 172 V HN 0.693 nan 8.190 nan 0.000 0.483 173 R N 2.294 122.843 120.500 0.081 0.000 2.397 173 R HA 0.314 4.655 4.340 0.000 0.000 0.241 173 R C 0.012 176.319 176.300 0.011 0.000 0.914 173 R CA 0.080 56.204 56.100 0.040 0.000 1.071 173 R CB 0.526 30.850 30.300 0.039 0.000 1.116 173 R HN 0.650 nan 8.270 nan 0.000 0.524 174 E N 0.987 121.184 120.200 -0.005 0.000 2.308 174 E HA 0.242 4.592 4.350 0.000 0.000 0.275 174 E C -0.665 175.892 176.600 -0.071 0.000 0.890 174 E CA -0.572 55.811 56.400 -0.029 0.000 0.754 174 E CB 2.351 32.036 29.700 -0.024 0.000 1.207 174 E HN -0.123 nan 8.360 nan 0.000 0.426 175 Q N 0.501 120.234 119.800 -0.112 0.000 2.227 175 Q HA 0.302 4.642 4.340 0.000 0.000 0.245 175 Q C -0.309 175.550 176.000 -0.235 0.000 0.926 175 Q CA -0.316 55.309 55.803 -0.297 0.000 0.895 175 Q CB 0.590 29.036 28.738 -0.486 0.000 1.230 175 Q HN 0.650 nan 8.270 nan 0.000 0.450 176 H N -2.163 116.890 119.070 -0.028 0.000 2.839 176 H HA -0.118 4.438 4.556 0.000 0.000 0.298 176 H C -0.775 174.520 175.328 -0.056 0.000 1.224 176 H CA 0.063 56.084 56.048 -0.044 0.000 1.144 176 H CB -1.816 27.924 29.762 -0.036 0.000 1.372 176 H HN 0.129 nan 8.280 nan 0.000 0.408 177 V N 1.096 121.007 119.914 -0.004 0.000 2.347 177 V HA 0.079 4.199 4.120 0.000 0.000 0.280 177 V C 1.512 177.587 176.094 -0.032 0.000 1.021 177 V CA -0.673 61.623 62.300 -0.007 0.000 0.847 177 V CB 1.715 33.523 31.823 -0.026 0.000 0.990 177 V HN 0.226 nan 8.190 nan 0.000 0.444 178 K N 2.647 123.034 120.400 -0.023 0.000 2.127 178 K HA -0.175 4.145 4.320 0.000 0.000 0.208 178 K C 1.782 178.453 176.600 0.119 0.000 1.047 178 K CA 1.331 57.545 56.287 -0.122 0.000 0.927 178 K CB -0.280 32.021 32.500 -0.331 0.000 0.716 178 K HN 0.579 nan 8.250 nan 0.000 0.450 179 L N 0.706 122.096 121.223 0.280 0.000 2.191 179 L HA -0.090 4.250 4.340 0.000 0.000 0.212 179 L C 1.553 178.289 176.870 -0.222 0.000 1.103 179 L CA 1.418 56.341 54.840 0.139 0.000 0.769 179 L CB -0.096 41.877 42.059 -0.142 0.000 0.908 179 L HN 0.072 nan 8.230 nan 0.000 0.438 180 L N -0.717 120.259 121.223 -0.412 0.000 2.741 180 L HA 0.204 4.544 4.340 0.000 0.000 0.237 180 L C 0.461 177.155 176.870 -0.293 0.000 1.178 180 L CA -0.398 53.869 54.840 -0.955 0.000 0.973 180 L CB -0.345 41.264 42.059 -0.751 0.000 1.255 180 L HN 0.188 nan 8.230 nan 0.000 0.498 181 Q N 1.454 121.232 119.800 -0.037 0.000 2.239 181 Q HA 0.212 4.553 4.340 0.000 0.000 0.286 181 Q C 1.252 177.383 176.000 0.217 0.000 1.102 181 Q CA 1.338 57.189 55.803 0.080 0.000 0.936 181 Q CB 0.332 29.114 28.738 0.074 0.000 1.127 181 Q HN 0.416 nan 8.270 nan 0.000 0.380 182 G N 3.141 112.043 108.800 0.170 0.000 2.176 182 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 182 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 182 G C -0.311 174.675 174.900 0.144 0.000 0.979 182 G CA -0.138 45.047 45.100 0.142 0.000 0.641 182 G HN 0.526 nan 8.290 nan 0.000 0.530 183 F N 2.477 122.376 119.950 -0.086 0.000 2.518 183 F HA 0.356 4.883 4.527 0.000 0.000 0.359 183 F C 1.078 176.970 175.800 0.154 0.000 1.118 183 F CA -0.835 57.127 58.000 -0.064 0.000 1.287 183 F CB 0.468 39.428 39.000 -0.067 0.000 1.132 183 F HN 0.013 nan 8.300 nan 0.000 0.587 184 D N 2.534 123.253 120.400 0.533 0.000 2.362 184 D HA 0.009 4.649 4.640 0.000 0.000 0.242 184 D C 1.093 177.630 176.300 0.394 0.000 1.132 184 D CA 0.060 54.290 54.000 0.383 0.000 0.907 184 D CB 0.658 41.658 40.800 0.334 0.000 1.195 184 D HN 0.624 nan 8.370 nan 0.000 0.429 185 E N 0.001 120.358 120.200 0.262 0.000 2.150 185 E HA -0.040 4.310 4.350 0.000 0.000 0.193 185 E C 0.118 176.867 176.600 0.248 0.000 0.985 185 E CA 0.674 57.214 56.400 0.232 0.000 0.814 185 E CB 0.219 29.999 29.700 0.134 0.000 0.752 185 E HN 0.306 nan 8.360 nan 0.000 0.466 186 L N 1.047 122.384 121.223 0.190 0.000 2.341 186 L HA 0.444 4.785 4.340 0.000 0.000 0.278 186 L C -0.700 176.215 176.870 0.076 0.000 1.005 186 L CA -1.037 53.842 54.840 0.065 0.000 0.818 186 L CB 1.017 43.055 42.059 -0.034 0.000 1.259 186 L HN -0.024 nan 8.230 nan 0.000 0.418 187 F N 0.676 120.508 119.950 -0.197 0.000 2.686 187 F HA 0.688 5.215 4.527 0.000 0.000 0.311 187 F C -1.636 174.000 175.800 -0.274 0.000 1.128 187 F CA -1.319 56.476 58.000 -0.342 0.000 0.946 187 F CB 1.153 39.730 39.000 -0.704 0.000 1.336 187 F HN 0.038 nan 8.300 nan 0.000 0.457 188 F N 1.609 121.632 119.950 0.121 0.000 2.425 188 F HA 0.852 5.379 4.527 0.000 0.000 0.331 188 F C 0.229 176.217 175.800 0.313 0.000 1.085 188 F CA -0.525 57.589 58.000 0.190 0.000 1.028 188 F CB 2.005 41.121 39.000 0.193 0.000 1.177 188 F HN 0.910 nan 8.300 nan 0.000 0.487 189 A N 3.346 126.414 122.820 0.413 0.000 2.547 189 A HA 0.788 5.109 4.320 0.000 0.000 0.297 189 A C -3.101 174.512 177.584 0.048 0.000 1.056 189 A CA -1.787 50.335 52.037 0.142 0.000 0.688 189 A CB 1.730 20.566 19.000 -0.275 0.000 1.282 189 A HN 0.358 nan 8.150 nan 0.000 0.400 190 P HA 0.489 nan 4.420 nan 0.000 0.281 190 P C -1.004 176.156 177.300 -0.234 0.000 1.249 190 P CA 0.079 62.986 63.100 -0.321 0.000 0.810 190 P CB 0.595 31.884 31.700 -0.686 0.000 1.008 191 H N -0.321 118.810 119.070 0.101 0.000 2.768 191 H HA 0.533 5.089 4.556 0.000 0.000 0.371 191 H C -0.824 174.656 175.328 0.254 0.000 1.151 191 H CA -0.578 55.557 56.048 0.145 0.000 1.165 191 H CB 2.212 32.059 29.762 0.141 0.000 1.722 191 H HN 0.273 nan 8.280 nan 0.000 0.543 192 S N 3.017 118.950 115.700 0.389 0.000 2.609 192 S HA 0.393 4.863 4.470 0.000 0.000 0.250 192 S C -1.290 173.488 174.600 0.297 0.000 1.112 192 S CA -0.831 57.626 58.200 0.427 0.000 1.102 192 S CB 0.219 63.722 63.200 0.506 0.000 1.124 192 S HN 0.826 nan 8.310 nan 0.000 0.460 193 R N 3.109 123.702 120.500 0.154 0.000 2.728 193 R HA 0.334 4.674 4.340 0.000 0.000 0.259 193 R C -0.977 175.304 176.300 -0.031 0.000 1.057 193 R CA -0.955 55.221 56.100 0.126 0.000 0.908 193 R CB 0.198 30.609 30.300 0.185 0.000 1.259 193 R HN 0.485 nan 8.270 nan 0.000 0.472 194 H N 0.735 119.839 119.070 0.057 0.000 2.529 194 H HA 0.122 4.678 4.556 0.000 0.000 0.277 194 H C 0.129 175.474 175.328 0.029 0.000 1.004 194 H CA 0.890 56.953 56.048 0.026 0.000 1.167 194 H CB 1.057 30.816 29.762 -0.006 0.000 1.445 194 H HN 0.731 nan 8.280 nan 0.000 0.554 195 T N -0.999 113.641 114.554 0.144 0.000 2.864 195 T HA 0.544 4.894 4.350 0.000 0.000 0.289 195 T C -0.413 174.347 174.700 0.100 0.000 1.082 195 T CA -0.999 61.164 62.100 0.104 0.000 1.009 195 T CB 3.503 72.420 68.868 0.081 0.000 1.234 195 T HN 0.419 nan 8.240 nan 0.000 0.526 196 E N -0.736 119.528 120.200 0.106 0.000 2.423 196 E HA 0.612 4.962 4.350 0.000 0.000 0.280 196 E C -1.270 175.418 176.600 0.147 0.000 1.030 196 E CA -1.337 55.126 56.400 0.104 0.000 0.812 196 E CB 1.940 31.677 29.700 0.061 0.000 1.313 196 E HN 0.788 nan 8.360 nan 0.000 0.456 197 V N -0.848 119.137 119.914 0.119 0.000 2.881 197 V HA 0.726 4.846 4.120 0.000 0.000 0.316 197 V C -0.445 175.702 176.094 0.088 0.000 1.070 197 V CA -1.073 61.308 62.300 0.135 0.000 0.976 197 V CB 1.452 33.321 31.823 0.076 0.000 1.038 197 V HN 0.711 nan 8.190 nan 0.000 0.446 198 R N 1.028 121.578 120.500 0.084 0.000 2.460 198 R HA 0.376 4.716 4.340 0.000 0.000 0.303 198 R C 1.012 177.310 176.300 -0.002 0.000 0.968 198 R CA -0.361 55.743 56.100 0.008 0.000 0.889 198 R CB 1.880 32.150 30.300 -0.049 0.000 1.123 198 R HN 0.991 nan 8.270 nan 0.000 0.455 199 E N 1.431 121.618 120.200 -0.020 0.000 2.070 199 E HA -0.267 4.083 4.350 0.000 0.000 0.197 199 E C 1.345 177.931 176.600 -0.024 0.000 1.004 199 E CA 2.291 58.679 56.400 -0.021 0.000 0.805 199 E CB 0.166 29.849 29.700 -0.028 0.000 0.744 199 E HN 0.689 nan 8.360 nan 0.000 0.451 200 S N 0.458 116.140 115.700 -0.030 0.000 2.383 200 S HA -0.202 4.268 4.470 0.000 0.000 0.229 200 S C 1.548 176.138 174.600 -0.017 0.000 1.030 200 S CA 1.525 59.708 58.200 -0.028 0.000 1.002 200 S CB -0.293 62.884 63.200 -0.039 0.000 0.829 200 S HN 0.255 nan 8.310 nan 0.000 0.467 201 D N 1.499 121.896 120.400 -0.004 0.000 2.183 201 D HA 0.131 4.771 4.640 0.000 0.000 0.203 201 D C 1.855 178.152 176.300 -0.005 0.000 0.969 201 D CA 0.799 54.810 54.000 0.018 0.000 0.842 201 D CB -0.324 40.519 40.800 0.072 0.000 0.957 201 D HN 0.465 nan 8.370 nan 0.000 0.484 202 I N 0.651 121.207 120.570 -0.023 0.000 2.353 202 I HA -0.164 4.006 4.170 0.000 0.000 0.248 202 I C 2.386 178.467 176.117 -0.060 0.000 1.119 202 I CA 0.552 61.817 61.300 -0.059 0.000 1.417 202 I CB 0.051 38.013 38.000 -0.063 0.000 1.078 202 I HN -0.136 nan 8.210 nan 0.000 0.421 203 R N 0.971 121.448 120.500 -0.039 0.000 2.117 203 R HA -0.203 4.137 4.340 0.000 0.000 0.243 203 R C 1.956 178.235 176.300 -0.034 0.000 1.143 203 R CA 1.447 57.526 56.100 -0.035 0.000 0.968 203 R CB -0.700 29.584 30.300 -0.026 0.000 0.863 203 R HN 0.517 nan 8.270 nan 0.000 0.444 204 E N 0.294 120.478 120.200 -0.027 0.000 2.204 204 E HA -0.072 4.279 4.350 0.000 0.000 0.195 204 E C 0.110 176.695 176.600 -0.025 0.000 0.990 204 E CA 0.466 56.855 56.400 -0.019 0.000 0.821 204 E CB 0.155 29.851 29.700 -0.007 0.000 0.750 204 E HN -0.007 nan 8.360 nan 0.000 0.477 205 V N 2.472 122.357 119.914 -0.048 0.000 2.389 205 V HA 0.007 4.127 4.120 0.000 0.000 0.264 205 V C 1.233 177.276 176.094 -0.084 0.000 1.049 205 V CA -0.014 62.246 62.300 -0.066 0.000 0.932 205 V CB 1.263 33.011 31.823 -0.126 0.000 1.011 205 V HN 0.111 nan 8.190 nan 0.000 0.475 206 K N 3.717 124.089 120.400 -0.047 0.000 2.103 206 K HA -0.184 4.136 4.320 0.000 0.000 0.207 206 K C 1.381 177.945 176.600 -0.060 0.000 1.048 206 K CA 1.847 58.110 56.287 -0.039 0.000 0.930 206 K CB 0.245 32.737 32.500 -0.013 0.000 0.716 206 K HN 0.724 nan 8.250 nan 0.000 0.444 207 E N 0.448 120.600 120.200 -0.080 0.000 2.482 207 E HA 0.060 4.410 4.350 0.000 0.000 0.196 207 E C -0.184 176.278 176.600 -0.231 0.000 1.047 207 E CA 0.276 56.618 56.400 -0.096 0.000 0.869 207 E CB 0.131 29.850 29.700 0.031 0.000 0.836 207 E HN 0.251 nan 8.360 nan 0.000 0.520 208 L N 0.320 121.376 121.223 -0.278 0.000 2.325 208 L HA 0.439 4.780 4.340 0.000 0.000 0.278 208 L C -0.223 176.574 176.870 -0.120 0.000 1.023 208 L CA -0.548 54.140 54.840 -0.253 0.000 0.811 208 L CB 1.957 43.818 42.059 -0.330 0.000 1.249 208 L HN -0.150 nan 8.230 nan 0.000 0.431 209 T N 3.193 117.703 114.554 -0.073 0.000 2.879 209 T HA 0.371 4.721 4.350 0.000 0.000 0.290 209 T C -0.508 174.176 174.700 -0.027 0.000 0.993 209 T CA -0.429 61.646 62.100 -0.041 0.000 0.975 209 T CB 1.768 70.621 68.868 -0.025 0.000 0.981 209 T HN 0.325 nan 8.240 nan 0.000 0.439 210 L N 4.587 125.798 121.223 -0.020 0.000 2.360 210 L HA 0.388 4.729 4.340 0.000 0.000 0.276 210 L C 0.458 177.332 176.870 0.006 0.000 1.121 210 L CA -0.059 54.780 54.840 -0.002 0.000 0.845 210 L CB 0.203 42.263 42.059 0.002 0.000 1.143 210 L HN 0.741 nan 8.230 nan 0.000 0.452 211 L N 5.166 126.396 121.223 0.011 0.000 2.500 211 L HA 0.478 4.819 4.340 0.000 0.000 0.219 211 L C 0.375 177.290 176.870 0.075 0.000 1.057 211 L CA 0.191 55.033 54.840 0.003 0.000 0.854 211 L CB 0.209 42.232 42.059 -0.059 0.000 1.078 211 L HN 0.720 nan 8.230 nan 0.000 0.480 212 A N 1.001 123.899 122.820 0.130 0.000 2.491 212 A HA 0.571 4.891 4.320 0.000 0.000 0.293 212 A C -1.362 176.383 177.584 0.268 0.000 1.047 212 A CA -0.638 51.553 52.037 0.257 0.000 0.735 212 A CB 1.033 20.305 19.000 0.455 0.000 1.281 212 A HN 0.231 nan 8.150 nan 0.000 0.398 213 N N 0.540 119.364 118.700 0.206 0.000 2.577 213 N HA 0.811 5.551 4.740 0.000 0.000 0.285 213 N C -0.826 174.685 175.510 0.002 0.000 1.309 213 N CA -0.409 52.727 53.050 0.144 0.000 0.798 213 N CB 1.890 40.401 38.487 0.040 0.000 1.463 213 N HN 0.619 nan 8.380 nan 0.000 0.518 214 S N -1.736 113.851 115.700 -0.190 0.000 2.557 214 S HA 0.241 4.711 4.470 0.000 0.000 0.291 214 S C 0.495 174.926 174.600 -0.283 0.000 1.116 214 S CA -0.427 57.527 58.200 -0.411 0.000 0.992 214 S CB 1.348 64.040 63.200 -0.847 0.000 1.028 214 S HN 0.541 nan 8.310 nan 0.000 0.484 215 E N 2.904 122.973 120.200 -0.218 0.000 2.130 215 E HA -0.197 4.153 4.350 0.000 0.000 0.196 215 E C 1.489 177.979 176.600 -0.183 0.000 0.998 215 E CA 2.364 58.669 56.400 -0.158 0.000 0.806 215 E CB -0.402 29.230 29.700 -0.114 0.000 0.738 215 E HN 0.848 nan 8.360 nan 0.000 0.459 216 E N -1.414 118.649 120.200 -0.230 0.000 2.075 216 E HA 0.117 4.467 4.350 0.000 0.000 0.190 216 E C 1.928 178.253 176.600 -0.459 0.000 0.969 216 E CA 0.765 57.009 56.400 -0.259 0.000 0.815 216 E CB -0.171 29.440 29.700 -0.149 0.000 0.776 216 E HN 0.395 nan 8.360 nan 0.000 0.457 217 A N 0.227 122.638 122.820 -0.682 0.000 2.267 217 A HA 0.419 4.739 4.320 0.000 0.000 0.213 217 A C 1.254 178.485 177.584 -0.589 0.000 1.192 217 A CA 0.945 52.428 52.037 -0.923 0.000 0.851 217 A CB -0.220 17.866 19.000 -1.523 0.000 0.881 217 A HN 0.475 nan 8.150 nan 0.000 0.494 218 G N -0.919 107.654 108.800 -0.378 0.000 2.509 218 G HA2 -0.209 3.751 3.960 0.000 0.000 0.259 218 G HA3 -0.209 3.751 3.960 0.000 0.000 0.259 218 G C 0.059 174.912 174.900 -0.077 0.000 1.169 218 G CA -0.135 44.847 45.100 -0.197 0.000 0.953 218 G HN 0.884 nan 8.290 nan 0.000 0.563 219 V N 1.934 121.853 119.914 0.009 0.000 2.555 219 V HA 0.492 4.612 4.120 0.000 0.000 0.286 219 V C 1.087 177.366 176.094 0.308 0.000 1.044 219 V CA 1.275 63.650 62.300 0.125 0.000 1.026 219 V CB 1.274 33.145 31.823 0.079 0.000 0.981 219 V HN 0.971 nan 8.190 nan 0.000 0.480 220 H N 4.670 123.885 119.070 0.242 0.000 2.162 220 H HA 0.435 4.991 4.556 0.000 0.000 0.228 220 H C 0.102 175.515 175.328 0.143 0.000 0.941 220 H CA 0.544 56.748 56.048 0.259 0.000 1.213 220 H CB 0.208 30.139 29.762 0.281 0.000 1.318 220 H HN 0.451 nan 8.280 nan 0.000 0.496 221 L N 2.130 123.320 121.223 -0.054 0.000 2.282 221 L HA 0.559 4.899 4.340 0.000 0.000 0.288 221 L C -0.937 175.924 176.870 -0.016 0.000 1.033 221 L CA -0.823 53.921 54.840 -0.159 0.000 0.807 221 L CB 2.149 44.083 42.059 -0.210 0.000 1.209 221 L HN 0.004 nan 8.230 nan 0.000 0.423 222 V N 4.386 124.316 119.914 0.025 0.000 2.925 222 V HA 0.507 4.627 4.120 0.000 0.000 0.311 222 V C -0.580 175.579 176.094 0.109 0.000 1.104 222 V CA -0.536 61.811 62.300 0.079 0.000 0.954 222 V CB 2.923 34.810 31.823 0.106 0.000 1.022 222 V HN 0.581 nan 8.190 nan 0.000 0.427 223 I N 1.730 122.328 120.570 0.046 0.000 2.569 223 I HA 0.853 5.023 4.170 0.000 0.000 0.296 223 I C 0.155 176.289 176.117 0.028 0.000 1.028 223 I CA -0.272 61.015 61.300 -0.021 0.000 1.082 223 I CB 2.007 39.957 38.000 -0.084 0.000 1.264 223 I HN 0.791 nan 8.210 nan 0.000 0.429 224 G N 4.179 112.993 108.800 0.023 0.000 2.513 224 G HA2 0.395 4.355 3.960 0.000 0.000 0.317 224 G HA3 0.395 4.355 3.960 0.000 0.000 0.317 224 G C -0.842 174.094 174.900 0.059 0.000 1.277 224 G CA -0.197 44.937 45.100 0.056 0.000 0.955 224 G HN 0.704 nan 8.290 nan 0.000 0.484 225 Q N 1.249 121.084 119.800 0.059 0.000 2.452 225 Q HA -0.165 4.175 4.340 0.000 0.000 0.318 225 Q C -0.054 175.981 176.000 0.059 0.000 1.386 225 Q CA 0.714 56.558 55.803 0.068 0.000 0.872 225 Q CB -0.592 28.202 28.738 0.093 0.000 1.151 225 Q HN 0.864 nan 8.270 nan 0.000 0.417 226 E N -3.307 116.929 120.200 0.059 0.000 2.637 226 E HA -0.296 4.054 4.350 0.000 0.000 0.265 226 E C 0.802 177.515 176.600 0.189 0.000 1.073 226 E CA 1.577 58.036 56.400 0.098 0.000 0.778 226 E CB -1.961 27.779 29.700 0.066 0.000 1.362 226 E HN 1.091 nan 8.360 nan 0.000 0.413 227 G N -0.028 108.853 108.800 0.135 0.000 2.194 227 G HA2 -0.435 3.525 3.960 0.000 0.000 0.236 227 G HA3 -0.435 3.525 3.960 0.000 0.000 0.236 227 G C 0.898 175.870 174.900 0.120 0.000 0.987 227 G CA 0.983 46.169 45.100 0.144 0.000 0.635 227 G HN 0.353 nan 8.290 nan 0.000 0.520 228 R N 0.443 120.993 120.500 0.083 0.000 2.119 228 R HA -0.027 4.313 4.340 0.000 0.000 0.246 228 R C 0.926 177.230 176.300 0.007 0.000 1.146 228 R CA 2.364 58.493 56.100 0.049 0.000 0.962 228 R CB -0.208 30.107 30.300 0.024 0.000 0.863 228 R HN 0.538 nan 8.270 nan 0.000 0.442 229 Q N -1.186 118.561 119.800 -0.089 0.000 2.353 229 Q HA 0.526 4.866 4.340 0.000 0.000 0.268 229 Q C -1.624 174.065 176.000 -0.519 0.000 1.045 229 Q CA -0.769 54.850 55.803 -0.306 0.000 0.811 229 Q CB 3.044 31.446 28.738 -0.559 0.000 1.305 229 Q HN -0.052 nan 8.270 nan 0.000 0.447 230 V N 2.921 122.508 119.914 -0.545 0.000 2.495 230 V HA 0.567 4.687 4.120 0.000 0.000 0.298 230 V C -1.230 174.505 176.094 -0.598 0.000 1.031 230 V CA -0.672 61.298 62.300 -0.550 0.000 0.871 230 V CB 0.843 32.378 31.823 -0.481 0.000 0.988 230 V HN 0.608 nan 8.190 nan 0.000 0.432 231 F N 2.853 122.742 119.950 -0.102 0.000 2.467 231 F HA 0.780 5.307 4.527 0.001 0.000 0.336 231 F C 0.394 176.113 175.800 -0.134 0.000 1.123 231 F CA -0.735 57.216 58.000 -0.081 0.000 0.964 231 F CB 1.898 40.843 39.000 -0.092 0.000 1.136 231 F HN 0.509 nan 8.300 nan 0.000 0.447 232 A N 4.342 127.183 122.820 0.036 0.000 2.323 232 A HA 0.562 4.882 4.320 0.000 0.000 0.305 232 A C 0.377 178.007 177.584 0.076 0.000 1.275 232 A CA -0.424 51.584 52.037 -0.048 0.000 0.804 232 A CB 0.490 19.419 19.000 -0.119 0.000 1.152 232 A HN 0.783 nan 8.150 nan 0.000 0.487 233 L N 2.237 123.570 121.223 0.183 0.000 2.179 233 L HA 0.064 4.404 4.340 0.000 0.000 0.208 233 L C 1.716 178.567 176.870 -0.033 0.000 1.096 233 L CA 1.716 56.639 54.840 0.137 0.000 0.779 233 L CB -1.474 40.714 42.059 0.215 0.000 0.922 233 L HN 0.763 nan 8.230 nan 0.000 0.443 234 G N -1.441 107.287 108.800 -0.120 0.000 2.588 234 G HA2 0.104 4.064 3.960 0.000 0.000 0.278 234 G HA3 0.104 4.064 3.960 0.000 0.000 0.278 234 G C -0.325 174.225 174.900 -0.584 0.000 1.307 234 G CA -0.294 44.267 45.100 -0.899 0.000 1.016 234 G HN 0.303 nan 8.290 nan 0.000 0.503 235 H N 0.272 119.015 119.070 -0.544 0.000 2.328 235 H HA 0.279 4.836 4.556 0.000 0.000 0.230 235 H C 1.116 176.228 175.328 -0.360 0.000 1.481 235 H CA -0.314 55.399 56.048 -0.559 0.000 1.306 235 H CB 0.774 29.690 29.762 -1.410 0.000 1.531 235 H HN 0.321 nan 8.280 nan 0.000 0.533 236 S N 0.836 116.569 115.700 0.056 0.000 2.442 236 S HA -0.147 4.323 4.470 0.000 0.000 0.236 236 S C 2.095 176.934 174.600 0.398 0.000 1.007 236 S CA 0.947 59.310 58.200 0.271 0.000 0.965 236 S CB 0.202 63.656 63.200 0.423 0.000 0.773 236 S HN 0.662 nan 8.310 nan 0.000 0.504 237 E N 0.261 120.673 120.200 0.354 0.000 2.427 237 E HA -0.095 4.255 4.350 0.000 0.000 0.196 237 E C -0.381 176.461 176.600 0.403 0.000 1.028 237 E CA 0.203 56.783 56.400 0.301 0.000 0.864 237 E CB -0.393 29.460 29.700 0.256 0.000 0.813 237 E HN 0.383 nan 8.360 nan 0.000 0.514 238 Y N 2.819 123.276 120.300 0.263 0.000 2.702 238 Y HA 0.003 4.553 4.550 0.000 0.000 0.336 238 Y C 1.425 177.592 175.900 0.444 0.000 1.235 238 Y CA -0.712 57.528 58.100 0.234 0.000 1.492 238 Y CB 0.492 38.976 38.460 0.041 0.000 1.308 238 Y HN 0.040 nan 8.280 nan 0.000 0.589 239 S N 1.030 116.973 115.700 0.405 0.000 2.694 239 S HA 0.148 4.618 4.470 0.000 0.000 0.278 239 S C 1.443 176.294 174.600 0.419 0.000 1.152 239 S CA -0.426 57.969 58.200 0.324 0.000 1.010 239 S CB 0.730 64.016 63.200 0.143 0.000 1.104 239 S HN 0.931 nan 8.310 nan 0.000 0.547 240 C N 0.688 120.129 119.300 0.235 0.000 2.367 240 C HA -0.169 4.291 4.460 0.000 0.000 0.276 240 C C 1.662 176.854 174.990 0.337 0.000 1.195 240 C CA 1.909 61.056 59.018 0.213 0.000 1.756 240 C CB -1.726 26.037 27.740 0.040 0.000 2.046 240 C HN 0.864 nan 8.230 nan 0.000 0.453 241 D N -0.553 119.976 120.400 0.215 0.000 2.340 241 D HA 0.103 4.743 4.640 0.000 0.000 0.217 241 D C 1.989 178.376 176.300 0.145 0.000 1.081 241 D CA 0.421 54.553 54.000 0.220 0.000 0.842 241 D CB -0.046 40.841 40.800 0.145 0.000 0.934 241 D HN 0.566 nan 8.370 nan 0.000 0.511 242 T N 0.921 115.498 114.554 0.037 0.000 2.652 242 T HA -0.121 4.229 4.350 0.000 0.000 0.267 242 T C 2.185 176.752 174.700 -0.221 0.000 1.039 242 T CA 0.776 62.735 62.100 -0.236 0.000 1.153 242 T CB -0.157 68.289 68.868 -0.703 0.000 0.863 242 T HN 0.196 nan 8.240 nan 0.000 0.428 243 L N 0.779 121.843 121.223 -0.265 0.000 2.083 243 L HA -0.127 4.214 4.340 0.000 0.000 0.209 243 L C 2.734 179.530 176.870 -0.123 0.000 1.083 243 L CA 1.420 56.039 54.840 -0.369 0.000 0.752 243 L CB -0.545 40.810 42.059 -1.174 0.000 0.899 243 L HN 0.273 nan 8.230 nan 0.000 0.433 244 K N 0.343 120.767 120.400 0.041 0.000 2.032 244 K HA -0.255 4.065 4.320 0.000 0.000 0.209 244 K C 2.100 178.915 176.600 0.357 0.000 1.048 244 K CA 1.780 58.313 56.287 0.411 0.000 0.927 244 K CB -0.067 32.745 32.500 0.521 0.000 0.712 244 K HN 0.359 nan 8.250 nan 0.000 0.441 245 Q N 0.263 120.186 119.800 0.205 0.000 2.084 245 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 245 Q C 2.039 178.122 176.000 0.140 0.000 0.978 245 Q CA 1.814 57.703 55.803 0.143 0.000 0.844 245 Q CB -0.022 28.753 28.738 0.061 0.000 0.898 245 Q HN 0.458 nan 8.270 nan 0.000 0.426 246 E N -0.063 120.227 120.200 0.149 0.000 2.077 246 E HA -0.223 4.127 4.350 0.000 0.000 0.193 246 E C 1.737 178.469 176.600 0.220 0.000 0.989 246 E CA 1.101 57.594 56.400 0.155 0.000 0.800 246 E CB -0.189 29.632 29.700 0.202 0.000 0.746 246 E HN 0.349 nan 8.360 nan 0.000 0.452 247 Y N 2.018 122.502 120.300 0.307 0.000 2.097 247 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 247 Y C 1.918 177.926 175.900 0.181 0.000 1.152 247 Y CA 1.975 60.272 58.100 0.328 0.000 1.136 247 Y CB -0.082 38.640 38.460 0.437 0.000 0.975 247 Y HN -0.028 nan 8.280 nan 0.000 0.498 248 E N -0.219 120.058 120.200 0.129 0.000 2.106 248 E HA -0.211 4.139 4.350 0.000 0.000 0.192 248 E C 2.386 178.950 176.600 -0.061 0.000 0.984 248 E CA 0.916 57.303 56.400 -0.021 0.000 0.806 248 E CB -0.240 29.535 29.700 0.126 0.000 0.750 248 E HN 0.399 nan 8.360 nan 0.000 0.458 249 R N 1.053 121.549 120.500 -0.007 0.000 2.083 249 R HA -0.197 4.143 4.340 0.000 0.000 0.237 249 R C 1.295 177.556 176.300 -0.065 0.000 1.137 249 R CA 2.011 58.097 56.100 -0.024 0.000 0.951 249 R CB -0.067 30.231 30.300 -0.003 0.000 0.851 249 R HN 0.088 nan 8.270 nan 0.000 0.434 250 D N -0.246 120.101 120.400 -0.089 0.000 2.149 250 D HA -0.142 4.498 4.640 0.000 0.000 0.201 250 D C 1.941 178.153 176.300 -0.146 0.000 0.972 250 D CA 0.895 54.829 54.000 -0.110 0.000 0.835 250 D CB -0.270 40.460 40.800 -0.118 0.000 0.966 250 D HN 0.284 nan 8.370 nan 0.000 0.476 251 R N 0.796 121.148 120.500 -0.247 0.000 2.096 251 R HA -0.132 4.208 4.340 0.000 0.000 0.235 251 R C 1.062 177.275 176.300 -0.145 0.000 1.127 251 R CA 1.376 57.318 56.100 -0.264 0.000 0.968 251 R CB 0.082 30.088 30.300 -0.490 0.000 0.861 251 R HN 0.019 nan 8.270 nan 0.000 0.440 252 D N 0.443 120.774 120.400 -0.115 0.000 2.194 252 D HA -0.081 4.559 4.640 0.000 0.000 0.204 252 D C 1.381 177.647 176.300 -0.057 0.000 0.964 252 D CA 0.988 54.946 54.000 -0.069 0.000 0.846 252 D CB 0.010 40.780 40.800 -0.049 0.000 0.962 252 D HN 0.251 nan 8.370 nan 0.000 0.490 253 K N -0.092 120.271 120.400 -0.062 0.000 2.519 253 K HA 0.011 4.331 4.320 0.000 0.000 0.196 253 K C 1.070 177.639 176.600 -0.051 0.000 1.041 253 K CA 0.637 56.892 56.287 -0.053 0.000 0.954 253 K CB 0.163 32.629 32.500 -0.057 0.000 0.774 253 K HN 0.177 nan 8.250 nan 0.000 0.480 254 G N 1.179 109.945 108.800 -0.056 0.000 2.132 254 G HA2 -0.252 3.708 3.960 0.000 0.000 0.234 254 G HA3 -0.252 3.708 3.960 0.000 0.000 0.234 254 G C 0.009 174.882 174.900 -0.045 0.000 0.989 254 G CA -0.265 44.808 45.100 -0.046 0.000 0.676 254 G HN 0.145 nan 8.290 nan 0.000 0.522 255 L N 0.440 121.629 121.223 -0.056 0.000 2.452 255 L HA 0.304 4.644 4.340 0.000 0.000 0.267 255 L C 0.847 177.698 176.870 -0.031 0.000 1.188 255 L CA -0.733 54.080 54.840 -0.045 0.000 0.821 255 L CB 0.631 42.658 42.059 -0.053 0.000 1.102 255 L HN 0.197 nan 8.230 nan 0.000 0.470 256 N N 3.941 122.638 118.700 -0.005 0.000 2.521 256 N HA 0.300 5.040 4.740 0.000 0.000 0.236 256 N C -1.271 174.267 175.510 0.046 0.000 1.067 256 N CA -0.022 53.040 53.050 0.020 0.000 0.939 256 N CB 0.519 39.021 38.487 0.026 0.000 1.201 256 N HN 0.493 nan 8.380 nan 0.000 0.511 257 I N 1.950 122.557 120.570 0.063 0.000 2.619 257 I HA 0.304 4.474 4.170 0.000 0.000 0.292 257 I C -0.821 175.462 176.117 0.277 0.000 1.100 257 I CA -0.787 60.587 61.300 0.123 0.000 1.043 257 I CB 1.721 39.751 38.000 0.049 0.000 1.239 257 I HN 0.249 nan 8.210 nan 0.000 0.420 258 D N 5.148 125.736 120.400 0.314 0.000 2.329 258 D HA 0.237 4.877 4.640 0.000 0.000 0.246 258 D C -0.250 176.338 176.300 0.480 0.000 1.111 258 D CA -0.094 54.113 54.000 0.345 0.000 0.941 258 D CB 1.838 42.781 40.800 0.238 0.000 1.169 258 D HN 0.158 nan 8.370 nan 0.000 0.441 259 V N 3.418 123.494 119.914 0.270 0.000 2.694 259 V HA 0.041 4.161 4.120 0.000 0.000 0.306 259 V C -1.761 174.352 176.094 0.031 0.000 1.054 259 V CA -0.807 61.499 62.300 0.009 0.000 1.161 259 V CB 0.323 32.125 31.823 -0.036 0.000 0.916 259 V HN 0.497 nan 8.190 nan 0.000 0.490 260 P HA 0.079 nan 4.420 nan 0.000 0.265 260 P C -0.578 176.541 177.300 -0.302 0.000 1.193 260 P CA 0.014 62.746 63.100 -0.612 0.000 0.765 260 P CB 0.389 31.372 31.700 -1.194 0.000 0.823 261 K N 2.895 123.118 120.400 -0.295 0.000 2.270 261 K HA 0.101 4.421 4.320 0.000 0.000 0.276 261 K C 0.579 177.000 176.600 -0.298 0.000 1.023 261 K CA -0.330 55.823 56.287 -0.223 0.000 0.955 261 K CB 0.097 32.495 32.500 -0.170 0.000 0.975 261 K HN 0.455 nan 8.250 nan 0.000 0.471 262 N N 1.567 120.166 118.700 -0.167 0.000 2.740 262 N HA -0.258 4.482 4.740 0.000 0.000 0.248 262 N C -0.467 174.969 175.510 -0.123 0.000 1.062 262 N CA 1.042 54.000 53.050 -0.154 0.000 0.704 262 N CB -1.287 37.095 38.487 -0.176 0.000 0.968 262 N HN 0.702 nan 8.380 nan 0.000 0.547 263 Y N -0.452 119.674 120.300 -0.290 0.000 2.921 263 Y HA 0.366 4.916 4.550 0.000 0.000 0.246 263 Y C 0.061 175.743 175.900 -0.363 0.000 1.030 263 Y CA 0.153 58.022 58.100 -0.386 0.000 1.338 263 Y CB 0.284 38.373 38.460 -0.619 0.000 1.493 263 Y HN -0.051 nan 8.280 nan 0.000 0.452 264 F N 2.625 122.524 119.950 -0.085 0.000 2.385 264 F HA 0.519 5.046 4.527 0.000 0.000 0.336 264 F C 0.726 176.468 175.800 -0.096 0.000 1.100 264 F CA -0.570 57.347 58.000 -0.138 0.000 1.116 264 F CB 0.362 39.319 39.000 -0.072 0.000 1.166 264 F HN -0.023 nan 8.300 nan 0.000 0.511 265 K N 1.132 121.612 120.400 0.134 0.000 2.412 265 K HA 0.189 4.509 4.320 0.000 0.000 0.284 265 K C 0.065 176.798 176.600 0.221 0.000 1.046 265 K CA -0.051 56.284 56.287 0.079 0.000 0.999 265 K CB -1.470 31.125 32.500 0.158 0.000 0.941 265 K HN 0.945 nan 8.250 nan 0.000 0.474 266 H N 0.134 119.214 119.070 0.016 0.000 3.080 266 H HA -0.147 4.409 4.556 0.000 0.000 0.254 266 H C 0.078 175.416 175.328 0.018 0.000 1.179 266 H CA 1.076 57.130 56.048 0.010 0.000 1.144 266 H CB -2.062 27.699 29.762 -0.003 0.000 1.261 266 H HN 1.073 nan 8.280 nan 0.000 0.333 267 D N -1.163 119.312 120.400 0.125 0.000 2.837 267 D HA -0.174 4.466 4.640 0.000 0.000 0.230 267 D C -0.259 176.060 176.300 0.032 0.000 1.152 267 D CA 1.247 55.317 54.000 0.116 0.000 0.736 267 D CB -1.110 39.733 40.800 0.072 0.000 1.084 267 D HN 0.674 nan 8.370 nan 0.000 0.429 268 N N 0.214 118.922 118.700 0.013 0.000 2.439 268 N HA 0.261 5.001 4.740 0.000 0.000 0.249 268 N C -1.884 173.302 175.510 -0.539 0.000 1.003 268 N CA -2.077 50.878 53.050 -0.158 0.000 0.942 268 N CB 1.487 39.933 38.487 -0.068 0.000 1.115 268 N HN -0.158 nan 8.380 nan 0.000 0.505 269 P HA 0.035 nan 4.420 nan 0.000 0.226 269 P C 0.288 177.103 177.300 -0.809 0.000 1.153 269 P CA 0.730 62.886 63.100 -1.574 0.000 0.777 269 P CB 0.396 31.643 31.700 -0.754 0.000 0.794 270 N N -0.782 117.686 118.700 -0.386 0.000 2.515 270 N HA -0.027 4.713 4.740 0.000 0.000 0.185 270 N C 0.586 176.042 175.510 -0.089 0.000 1.109 270 N CA 0.653 53.604 53.050 -0.164 0.000 0.903 270 N CB -0.234 38.192 38.487 -0.100 0.000 0.969 270 N HN 0.265 nan 8.380 nan 0.000 0.450 271 E N 0.430 120.576 120.200 -0.091 0.000 2.318 271 E HA 0.101 4.451 4.350 0.000 0.000 0.265 271 E C -0.102 176.582 176.600 0.140 0.000 1.069 271 E CA -0.245 56.180 56.400 0.042 0.000 0.893 271 E CB 1.030 30.780 29.700 0.084 0.000 1.076 271 E HN -0.217 nan 8.360 nan 0.000 0.414 272 K N 2.102 122.543 120.400 0.069 0.000 2.412 272 K HA 0.171 4.491 4.320 0.000 0.000 0.281 272 K C -2.254 174.309 176.600 -0.062 0.000 1.027 272 K CA -1.269 55.032 56.287 0.024 0.000 0.989 272 K CB -0.151 32.339 32.500 -0.017 0.000 0.935 272 K HN 0.374 nan 8.250 nan 0.000 0.475 273 P HA 0.050 nan 4.420 nan 0.000 0.267 273 P C -0.470 176.576 177.300 -0.423 0.000 1.200 273 P CA -0.080 62.606 63.100 -0.690 0.000 0.772 273 P CB 0.345 31.472 31.700 -0.955 0.000 0.855 274 L N 2.567 123.529 121.223 -0.434 0.000 2.260 274 L HA 0.226 4.566 4.340 0.000 0.000 0.289 274 L C -0.249 176.515 176.870 -0.177 0.000 1.057 274 L CA -0.673 54.017 54.840 -0.249 0.000 0.811 274 L CB 0.942 42.876 42.059 -0.209 0.000 1.184 274 L HN 0.083 nan 8.230 nan 0.000 0.429 275 V N 5.294 125.050 119.914 -0.264 0.000 2.320 275 V HA 0.271 4.391 4.120 0.000 0.000 0.265 275 V C 0.952 176.833 176.094 -0.355 0.000 1.048 275 V CA -0.261 61.733 62.300 -0.509 0.000 0.865 275 V CB 0.701 32.115 31.823 -0.681 0.000 1.043 275 V HN 0.739 nan 8.190 nan 0.000 0.474 276 R N 3.027 123.447 120.500 -0.134 0.000 2.397 276 R HA 0.102 4.442 4.340 0.000 0.000 0.241 276 R C 1.197 177.600 176.300 0.172 0.000 0.914 276 R CA 0.282 56.338 56.100 -0.074 0.000 1.071 276 R CB 0.444 30.519 30.300 -0.375 0.000 1.116 276 R HN 0.929 nan 8.270 nan 0.000 0.524 277 W N -0.712 120.648 121.300 0.099 0.000 3.127 277 W HA 0.308 4.969 4.660 0.000 0.000 0.344 277 W C 1.339 177.958 176.519 0.166 0.000 1.151 277 W CA -0.714 56.744 57.345 0.187 0.000 1.765 277 W CB -0.020 29.558 29.460 0.195 0.000 1.085 277 W HN -0.233 nan 8.180 nan 0.000 0.596 278 R N 1.658 121.962 120.500 -0.327 0.000 2.083 278 R HA -0.212 4.129 4.340 0.000 0.000 0.237 278 R C 2.248 178.539 176.300 -0.014 0.000 1.137 278 R CA 2.743 58.683 56.100 -0.267 0.000 0.951 278 R CB -0.518 29.583 30.300 -0.333 0.000 0.851 278 R HN 0.337 nan 8.270 nan 0.000 0.434 279 S N -0.739 114.988 115.700 0.045 0.000 2.383 279 S HA -0.141 4.329 4.470 0.000 0.000 0.227 279 S C 1.578 176.172 174.600 -0.010 0.000 1.026 279 S CA 1.256 59.485 58.200 0.048 0.000 0.981 279 S CB -0.410 62.854 63.200 0.107 0.000 0.818 279 S HN 0.503 nan 8.310 nan 0.000 0.472 280 H N 1.107 120.119 119.070 -0.097 0.000 2.544 280 H HA 0.362 4.918 4.556 0.000 0.000 0.269 280 H C 2.261 177.542 175.328 -0.079 0.000 0.970 280 H CA 0.420 56.272 56.048 -0.326 0.000 1.219 280 H CB -0.593 28.892 29.762 -0.461 0.000 1.421 280 H HN 0.511 nan 8.280 nan 0.000 0.555 281 G N 0.490 109.435 108.800 0.241 0.000 2.402 281 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 281 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 281 G C 1.613 176.687 174.900 0.290 0.000 1.162 281 G CA 0.515 45.813 45.100 0.330 0.000 0.777 281 G HN 0.317 nan 8.290 nan 0.000 0.539 282 N N 0.596 119.384 118.700 0.146 0.000 2.142 282 N HA -0.020 4.720 4.740 0.000 0.000 0.186 282 N C 2.305 177.905 175.510 0.149 0.000 1.023 282 N CA 0.632 53.757 53.050 0.124 0.000 0.852 282 N CB -0.382 38.131 38.487 0.043 0.000 0.998 282 N HN 0.267 nan 8.380 nan 0.000 0.424 283 L N 0.457 121.699 121.223 0.032 0.000 2.046 283 L HA -0.156 4.184 4.340 0.000 0.000 0.208 283 L C 2.314 179.345 176.870 0.269 0.000 1.077 283 L CA 0.609 55.478 54.840 0.048 0.000 0.747 283 L CB -0.428 41.454 42.059 -0.294 0.000 0.896 283 L HN 0.134 nan 8.230 nan 0.000 0.432 284 L N -0.629 120.769 121.223 0.291 0.000 1.989 284 L HA -0.234 4.106 4.340 0.000 0.000 0.211 284 L C 2.259 179.270 176.870 0.236 0.000 1.071 284 L CA 2.021 57.057 54.840 0.327 0.000 0.749 284 L CB -0.650 41.563 42.059 0.256 0.000 0.890 284 L HN 0.013 nan 8.230 nan 0.000 0.431 285 F N -0.960 119.117 119.950 0.211 0.000 2.259 285 F HA -0.108 4.419 4.527 0.000 0.000 0.298 285 F C 2.902 178.876 175.800 0.290 0.000 1.088 285 F CA 1.458 59.621 58.000 0.271 0.000 1.358 285 F CB -0.796 38.327 39.000 0.206 0.000 1.040 285 F HN 0.226 nan 8.300 nan 0.000 0.505 286 S N 0.174 116.094 115.700 0.366 0.000 2.355 286 S HA -0.165 4.305 4.470 0.000 0.000 0.222 286 S C 2.063 176.763 174.600 0.166 0.000 1.031 286 S CA 1.571 59.900 58.200 0.216 0.000 0.993 286 S CB -0.325 62.964 63.200 0.148 0.000 0.859 286 S HN 0.296 nan 8.310 nan 0.000 0.453 287 N N 0.316 119.177 118.700 0.269 0.000 2.188 287 N HA -0.079 4.661 4.740 0.000 0.000 0.184 287 N C 1.160 176.939 175.510 0.449 0.000 1.018 287 N CA 1.261 54.538 53.050 0.378 0.000 0.858 287 N CB -0.723 38.055 38.487 0.485 0.000 0.989 287 N HN 0.662 nan 8.380 nan 0.000 0.426 288 W N 2.030 123.438 121.300 0.180 0.000 2.333 288 W HA -0.029 4.631 4.660 0.000 0.000 0.316 288 W C 1.911 178.540 176.519 0.183 0.000 1.215 288 W CA 1.088 58.517 57.345 0.139 0.000 1.278 288 W CB -0.659 28.741 29.460 -0.101 0.000 1.154 288 W HN -0.033 nan 8.180 nan 0.000 0.486 289 L N 0.766 121.995 121.223 0.009 0.000 2.046 289 L HA -0.262 4.078 4.340 0.000 0.000 0.208 289 L C 2.254 179.018 176.870 -0.177 0.000 1.077 289 L CA 1.574 56.281 54.840 -0.222 0.000 0.747 289 L CB -0.965 41.080 42.059 -0.022 0.000 0.896 289 L HN 0.046 nan 8.230 nan 0.000 0.432 290 N N -1.233 117.348 118.700 -0.199 0.000 2.300 290 N HA -0.113 4.628 4.740 0.000 0.000 0.179 290 N C 1.347 176.626 175.510 -0.384 0.000 1.016 290 N CA 1.202 54.003 53.050 -0.415 0.000 0.876 290 N CB 0.061 38.083 38.487 -0.775 0.000 0.979 290 N HN 0.340 nan 8.380 nan 0.000 0.432 291 Y N -2.114 118.217 120.300 0.051 0.000 2.426 291 Y HA 0.258 4.808 4.550 0.000 0.000 0.249 291 Y C 0.869 176.519 175.900 -0.416 0.000 1.103 291 Y CA -0.241 57.774 58.100 -0.142 0.000 1.256 291 Y CB 0.122 38.469 38.460 -0.189 0.000 1.208 291 Y HN -0.019 nan 8.280 nan 0.000 0.519 292 Y N -2.623 117.681 120.300 0.007 0.000 2.673 292 Y HA 0.104 4.654 4.550 0.000 0.000 0.278 292 Y C 2.073 177.840 175.900 -0.221 0.000 1.127 292 Y CA 0.246 58.299 58.100 -0.077 0.000 1.261 292 Y CB -0.282 38.174 38.460 -0.008 0.000 1.412 292 Y HN -0.266 nan 8.280 nan 0.000 0.496 293 V N -0.471 119.271 119.914 -0.287 0.000 2.379 293 V HA -0.235 3.885 4.120 0.000 0.000 0.245 293 V C 0.265 176.282 176.094 -0.127 0.000 1.044 293 V CA 1.261 63.353 62.300 -0.347 0.000 1.036 293 V CB -0.559 30.871 31.823 -0.655 0.000 0.664 293 V HN 0.321 nan 8.190 nan 0.000 0.453 294 Y N 2.397 122.577 120.300 -0.199 0.000 2.327 294 Y HA 0.490 5.040 4.550 0.000 0.000 0.336 294 Y C -0.026 175.810 175.900 -0.107 0.000 1.035 294 Y CA -0.760 57.257 58.100 -0.138 0.000 1.165 294 Y CB 0.389 38.764 38.460 -0.142 0.000 1.181 294 Y HN 0.195 nan 8.280 nan 0.000 0.494 295 Q N 5.093 124.460 119.800 -0.721 0.000 2.394 295 Q HA 0.329 4.670 4.340 0.000 0.000 0.273 295 Q C -0.632 174.892 176.000 -0.794 0.000 1.089 295 Q CA -0.817 54.603 55.803 -0.638 0.000 0.812 295 Q CB 2.594 31.148 28.738 -0.307 0.000 1.353 295 Q HN 0.824 nan 8.270 nan 0.000 0.438 296 E N 0.327 120.198 120.200 -0.548 0.000 3.837 296 E HA 0.360 4.710 4.350 0.000 0.000 0.280 296 E C -0.076 176.412 176.600 -0.186 0.000 1.282 296 E CA -0.613 55.582 56.400 -0.342 0.000 1.431 296 E CB 0.286 29.876 29.700 -0.183 0.000 1.509 296 E HN 0.634 nan 8.360 nan 0.000 0.728 297 T N 0.000 114.491 114.554 -0.105 0.000 3.816 297 T HA 0.000 4.350 4.350 0.000 0.000 0.228 297 T CA 0.000 62.057 62.100 -0.071 0.000 1.349 297 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 297 T HN 0.000 nan 8.240 nan 0.000 0.658