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 2v64_1_E DATA FIRST_RESID 9 DATA SEQUENCE QGITLRGSAE IVAEFFSFGI NSILYQRGIY PSETFTRVQK YGLTLLVTTD DATA SEQUENCE LELIKYLNNV VEQLKDWLYK CSVQKLVVVI SNIESGEVLE RWQFDIECDK DATA SEQUENCE XXXXXXXXXX XSQKAIQDEI RSVIRQITAT VTFLPLLEVS CSFDLLIYTD DATA SEQUENCE KDLVVPEKWE ESGPQFITNS EEVRLRSFTT TIHKVNS 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.970 176.000 -0.050 0.000 1.003 9 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 9 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 10 G N 0.939 109.711 108.800 -0.047 0.000 2.829 10 G HA2 0.635 4.595 3.960 -0.000 0.000 0.173 10 G HA3 0.635 4.595 3.960 -0.000 0.000 0.173 10 G C -0.126 174.744 174.900 -0.051 0.000 1.476 10 G CA -1.012 44.040 45.100 -0.080 0.000 1.072 10 G HN 0.325 nan 8.290 nan 0.000 0.577 11 I N 0.751 121.264 120.570 -0.096 0.000 2.474 11 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 11 I C 0.213 176.413 176.117 0.138 0.000 1.048 11 I CA -0.110 61.191 61.300 0.002 0.000 1.383 11 I CB 1.437 39.412 38.000 -0.041 0.000 1.412 11 I HN 0.138 nan 8.210 nan 0.000 0.531 12 T N 7.269 121.917 114.554 0.157 0.000 2.845 12 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 12 T C -0.101 174.762 174.700 0.272 0.000 0.980 12 T CA -0.398 61.819 62.100 0.194 0.000 1.071 12 T CB 0.708 69.655 68.868 0.132 0.000 0.941 12 T HN 0.301 nan 8.240 nan 0.000 0.487 13 L N 4.879 126.283 121.223 0.302 0.000 2.366 13 L HA 0.469 4.809 4.340 -0.000 0.000 0.266 13 L C 0.415 177.442 176.870 0.262 0.000 1.010 13 L CA -0.865 54.194 54.840 0.365 0.000 0.879 13 L CB 0.623 42.918 42.059 0.393 0.000 1.228 13 L HN 0.531 nan 8.230 nan 0.000 0.439 14 R N 2.261 122.914 120.500 0.256 0.000 2.460 14 R HA 0.952 5.292 4.340 -0.000 0.000 0.303 14 R C -0.240 176.126 176.300 0.110 0.000 0.968 14 R CA -0.442 55.751 56.100 0.156 0.000 0.889 14 R CB 2.314 32.692 30.300 0.131 0.000 1.123 14 R HN 0.588 nan 8.270 nan 0.000 0.455 15 G N 0.949 109.766 108.800 0.028 0.000 2.359 15 G HA2 0.052 4.012 3.960 -0.000 0.000 0.293 15 G HA3 0.052 4.012 3.960 -0.000 0.000 0.293 15 G C -1.239 173.621 174.900 -0.066 0.000 1.300 15 G CA -0.512 44.559 45.100 -0.048 0.000 0.888 15 G HN 0.771 nan 8.290 nan 0.000 0.541 16 S N 0.069 115.712 115.700 -0.095 0.000 2.593 16 S HA 0.582 5.052 4.470 -0.000 0.000 0.269 16 S C 1.876 176.426 174.600 -0.083 0.000 1.334 16 S CA 0.826 58.987 58.200 -0.066 0.000 1.015 16 S CB 1.415 64.578 63.200 -0.061 0.000 0.912 16 S HN 2.235 nan 8.310 nan 0.000 0.541 17 A N 1.793 124.594 122.820 -0.032 0.000 1.870 17 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 17 A C 2.043 179.584 177.584 -0.071 0.000 1.224 17 A CA 2.124 54.146 52.037 -0.024 0.000 0.650 17 A CB -1.502 17.526 19.000 0.046 0.000 0.836 17 A HN 0.975 nan 8.150 nan 0.000 0.454 18 E N -1.228 118.936 120.200 -0.060 0.000 2.187 18 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 18 E C 1.821 178.332 176.600 -0.148 0.000 1.004 18 E CA 1.366 57.719 56.400 -0.078 0.000 0.813 18 E CB -0.315 29.357 29.700 -0.047 0.000 0.736 18 E HN 0.597 nan 8.360 nan 0.000 0.468 19 I N -0.031 120.399 120.570 -0.233 0.000 2.333 19 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 19 I C 2.154 177.848 176.117 -0.705 0.000 1.106 19 I CA 0.663 61.669 61.300 -0.491 0.000 1.411 19 I CB 0.000 37.675 38.000 -0.542 0.000 1.082 19 I HN -0.100 nan 8.210 nan 0.000 0.420 20 V N 0.751 120.416 119.914 -0.415 0.000 2.407 20 V HA -0.291 3.828 4.120 -0.000 0.000 0.248 20 V C 2.653 178.712 176.094 -0.059 0.000 1.055 20 V CA 1.779 63.953 62.300 -0.210 0.000 1.049 20 V CB -1.275 30.512 31.823 -0.061 0.000 0.662 20 V HN 0.493 nan 8.190 nan 0.000 0.455 21 A N -0.762 122.006 122.820 -0.085 0.000 1.902 21 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 21 A C 2.223 179.790 177.584 -0.028 0.000 1.181 21 A CA 1.889 53.914 52.037 -0.020 0.000 0.623 21 A CB -0.478 18.486 19.000 -0.060 0.000 0.818 21 A HN 0.589 nan 8.150 nan 0.000 0.443 22 E N -0.975 119.135 120.200 -0.150 0.000 2.038 22 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 22 E C 1.813 178.267 176.600 -0.243 0.000 1.000 22 E CA 1.315 57.524 56.400 -0.318 0.000 0.803 22 E CB -0.292 29.272 29.700 -0.227 0.000 0.750 22 E HN 0.606 nan 8.360 nan 0.000 0.448 23 F N 0.247 120.133 119.950 -0.106 0.000 2.091 23 F HA -0.217 4.310 4.527 0.000 0.000 0.299 23 F C 2.271 178.086 175.800 0.025 0.000 1.103 23 F CA 0.837 58.889 58.000 0.088 0.000 1.228 23 F CB -1.335 37.744 39.000 0.131 0.000 0.984 23 F HN 0.076 nan 8.300 nan 0.000 0.477 24 F N 0.555 120.522 119.950 0.027 0.000 2.095 24 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 24 F C 2.799 178.524 175.800 -0.124 0.000 1.104 24 F CA 1.869 59.754 58.000 -0.192 0.000 1.232 24 F CB -0.946 37.953 39.000 -0.168 0.000 0.987 24 F HN -0.042 nan 8.300 nan 0.000 0.475 25 S N -0.252 115.346 115.700 -0.170 0.000 2.370 25 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 25 S C 2.218 176.755 174.600 -0.105 0.000 1.033 25 S CA 1.683 59.748 58.200 -0.225 0.000 1.011 25 S CB -0.831 62.245 63.200 -0.206 0.000 0.852 25 S HN 0.465 nan 8.310 nan 0.000 0.457 26 F N 1.261 121.212 119.950 0.001 0.000 2.113 26 F HA 0.024 4.551 4.527 -0.000 0.000 0.297 26 F C 2.780 178.560 175.800 -0.034 0.000 1.103 26 F CA 0.458 58.468 58.000 0.017 0.000 1.248 26 F CB -0.891 38.150 39.000 0.068 0.000 0.999 26 F HN 0.382 nan 8.300 nan 0.000 0.475 27 G N 0.621 109.501 108.800 0.132 0.000 2.480 27 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 27 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 27 G C 1.622 176.505 174.900 -0.027 0.000 1.200 27 G CA 0.969 46.111 45.100 0.070 0.000 0.782 27 G HN 0.430 nan 8.290 nan 0.000 0.554 28 I N 0.426 120.848 120.570 -0.247 0.000 2.335 28 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 28 I C 2.374 178.485 176.117 -0.010 0.000 1.129 28 I CA 1.124 62.316 61.300 -0.180 0.000 1.402 28 I CB -0.169 37.594 38.000 -0.394 0.000 1.069 28 I HN 0.136 nan 8.210 nan 0.000 0.424 29 N N 0.101 118.828 118.700 0.046 0.000 2.106 29 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 29 N C 1.971 177.572 175.510 0.152 0.000 1.029 29 N CA 1.587 54.751 53.050 0.190 0.000 0.848 29 N CB -0.119 38.513 38.487 0.241 0.000 1.007 29 N HN 0.290 nan 8.380 nan 0.000 0.423 30 S N 0.909 116.646 115.700 0.061 0.000 2.383 30 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 30 S C 2.069 176.638 174.600 -0.052 0.000 1.030 30 S CA 0.637 58.836 58.200 -0.000 0.000 1.002 30 S CB -0.078 63.129 63.200 0.010 0.000 0.829 30 S HN 0.203 nan 8.310 nan 0.000 0.467 31 I N 1.030 121.526 120.570 -0.125 0.000 2.163 31 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 31 I C 2.150 178.203 176.117 -0.106 0.000 1.081 31 I CA 1.010 62.137 61.300 -0.288 0.000 1.353 31 I CB -0.382 37.281 38.000 -0.562 0.000 1.054 31 I HN 0.271 nan 8.210 nan 0.000 0.407 32 L N -0.384 120.850 121.223 0.018 0.000 2.013 32 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 32 L C 2.716 179.640 176.870 0.089 0.000 1.073 32 L CA 1.817 56.733 54.840 0.127 0.000 0.753 32 L CB -0.871 41.340 42.059 0.255 0.000 0.890 32 L HN 0.301 nan 8.230 nan 0.000 0.432 33 Y N 0.711 120.823 120.300 -0.314 0.000 2.109 33 Y HA -0.261 4.289 4.550 0.001 0.000 0.285 33 Y C 2.801 178.497 175.900 -0.340 0.000 1.131 33 Y CA 1.626 59.261 58.100 -0.775 0.000 1.121 33 Y CB -0.362 37.264 38.460 -1.390 0.000 0.987 33 Y HN 0.127 nan 8.280 nan 0.000 0.495 34 Q N -0.226 119.412 119.800 -0.270 0.000 2.061 34 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 34 Q C 2.015 177.894 176.000 -0.201 0.000 0.984 34 Q CA 1.496 57.156 55.803 -0.240 0.000 0.846 34 Q CB -0.196 28.518 28.738 -0.040 0.000 0.902 34 Q HN 0.349 nan 8.270 nan 0.000 0.421 35 R N -0.521 119.916 120.500 -0.105 0.000 2.307 35 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 35 R C 1.071 177.346 176.300 -0.041 0.000 1.000 35 R CA 0.810 56.899 56.100 -0.019 0.000 1.023 35 R CB -0.134 30.214 30.300 0.079 0.000 0.908 35 R HN 0.489 nan 8.270 nan 0.000 0.473 36 G N 1.523 110.255 108.800 -0.113 0.000 2.176 36 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 36 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 36 G C 0.770 175.678 174.900 0.014 0.000 1.024 36 G CA 0.192 45.248 45.100 -0.073 0.000 0.755 36 G HN 0.219 nan 8.290 nan 0.000 0.507 37 I N -1.422 119.189 120.570 0.068 0.000 2.394 37 I HA 0.117 4.287 4.170 -0.000 0.000 0.251 37 I C 1.205 177.353 176.117 0.053 0.000 1.136 37 I CA 0.681 62.022 61.300 0.068 0.000 1.425 37 I CB -0.961 37.087 38.000 0.081 0.000 1.079 37 I HN 0.314 nan 8.210 nan 0.000 0.425 38 Y N -0.088 120.272 120.300 0.101 0.000 2.570 38 Y HA 0.460 5.010 4.550 -0.000 0.000 0.345 38 Y C -2.144 173.888 175.900 0.220 0.000 1.014 38 Y CA -2.455 55.740 58.100 0.160 0.000 1.063 38 Y CB 1.366 39.954 38.460 0.213 0.000 1.272 38 Y HN -0.195 nan 8.280 nan 0.000 0.477 39 P HA 0.128 nan 4.420 nan 0.000 0.271 39 P C 0.008 177.557 177.300 0.416 0.000 1.218 39 P CA 0.279 63.530 63.100 0.251 0.000 0.780 39 P CB 0.958 32.754 31.700 0.159 0.000 0.901 40 S N 1.455 117.334 115.700 0.299 0.000 2.368 40 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 40 S C 1.400 176.240 174.600 0.400 0.000 1.029 40 S CA 1.091 59.541 58.200 0.418 0.000 0.988 40 S CB -0.619 62.729 63.200 0.246 0.000 0.838 40 S HN 0.674 nan 8.310 nan 0.000 0.462 41 E N 1.135 121.478 120.200 0.237 0.000 2.533 41 E HA -0.073 4.277 4.350 -0.000 0.000 0.203 41 E C 0.626 177.316 176.600 0.150 0.000 1.101 41 E CA 0.752 57.252 56.400 0.166 0.000 0.894 41 E CB -0.602 29.161 29.700 0.105 0.000 0.843 41 E HN 0.294 nan 8.360 nan 0.000 0.552 42 T N -0.002 114.676 114.554 0.207 0.000 3.040 42 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 42 T C -0.417 174.179 174.700 -0.173 0.000 1.058 42 T CA -0.133 61.982 62.100 0.024 0.000 0.988 42 T CB -0.045 68.837 68.868 0.023 0.000 0.993 42 T HN 0.042 nan 8.240 nan 0.000 0.519 43 F N 0.668 120.663 119.950 0.075 0.000 2.497 43 F HA 0.662 5.189 4.527 0.000 0.000 0.331 43 F C 0.611 176.391 175.800 -0.033 0.000 1.060 43 F CA -0.807 57.198 58.000 0.009 0.000 0.989 43 F CB 1.828 40.820 39.000 -0.013 0.000 1.245 43 F HN -0.265 nan 8.300 nan 0.000 0.486 44 T N 0.485 115.114 114.554 0.124 0.000 2.841 44 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 44 T C -0.931 173.774 174.700 0.008 0.000 1.166 44 T CA -0.844 61.281 62.100 0.041 0.000 1.007 44 T CB 1.171 70.046 68.868 0.012 0.000 1.253 44 T HN 0.548 nan 8.240 nan 0.000 0.511 45 R N 0.854 121.341 120.500 -0.021 0.000 2.500 45 R HA 0.734 5.074 4.340 -0.000 0.000 0.277 45 R C -0.605 175.677 176.300 -0.030 0.000 1.026 45 R CA -0.769 55.305 56.100 -0.043 0.000 1.058 45 R CB 1.471 31.740 30.300 -0.052 0.000 1.078 45 R HN 0.548 nan 8.270 nan 0.000 0.509 46 V N -1.330 118.559 119.914 -0.041 0.000 3.120 46 V HA 0.369 4.488 4.120 -0.000 0.000 0.303 46 V C -1.291 174.771 176.094 -0.054 0.000 1.238 46 V CA -1.273 61.009 62.300 -0.031 0.000 1.008 46 V CB 2.391 34.213 31.823 -0.001 0.000 1.064 46 V HN 0.515 nan 8.190 nan 0.000 0.434 47 Q N 1.809 121.579 119.800 -0.049 0.000 2.230 47 Q HA 0.774 5.114 4.340 -0.000 0.000 0.253 47 Q C -0.838 175.114 176.000 -0.080 0.000 0.919 47 Q CA -0.376 55.389 55.803 -0.063 0.000 0.908 47 Q CB 1.822 30.529 28.738 -0.053 0.000 1.245 47 Q HN 0.812 nan 8.270 nan 0.000 0.437 48 K N 0.895 121.235 120.400 -0.101 0.000 2.579 48 K HA 0.207 4.527 4.320 -0.000 0.000 0.257 48 K C -1.514 175.032 176.600 -0.090 0.000 0.950 48 K CA -0.384 55.804 56.287 -0.165 0.000 0.862 48 K CB 0.520 32.991 32.500 -0.048 0.000 1.317 48 K HN 0.557 nan 8.250 nan 0.000 0.436 49 Y N 1.652 121.982 120.300 0.051 0.000 3.978 49 Y HA -0.309 4.241 4.550 -0.000 0.000 0.219 49 Y C 1.205 177.116 175.900 0.017 0.000 1.153 49 Y CA 1.450 59.581 58.100 0.053 0.000 1.718 49 Y CB -1.640 36.876 38.460 0.093 0.000 1.541 49 Y HN 1.044 nan 8.280 nan 0.000 0.640 50 G N -1.192 107.631 108.800 0.039 0.000 2.179 50 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 50 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 50 G C 0.078 174.985 174.900 0.012 0.000 0.977 50 G CA 0.359 45.475 45.100 0.026 0.000 0.641 50 G HN 0.477 nan 8.290 nan 0.000 0.533 51 L N -0.183 121.044 121.223 0.006 0.000 2.298 51 L HA 0.761 5.101 4.340 -0.000 0.000 0.268 51 L C 0.351 177.180 176.870 -0.068 0.000 1.010 51 L CA -1.023 53.799 54.840 -0.030 0.000 0.812 51 L CB 1.833 43.871 42.059 -0.036 0.000 1.331 51 L HN 0.042 nan 8.230 nan 0.000 0.450 52 T N 1.980 116.484 114.554 -0.083 0.000 2.794 52 T HA 0.685 5.035 4.350 -0.000 0.000 0.280 52 T C -0.415 174.198 174.700 -0.144 0.000 0.987 52 T CA -0.385 61.656 62.100 -0.098 0.000 0.993 52 T CB 1.129 69.951 68.868 -0.078 0.000 0.939 52 T HN 0.226 nan 8.240 nan 0.000 0.449 53 L N 2.791 123.913 121.223 -0.167 0.000 2.370 53 L HA 0.581 4.921 4.340 -0.000 0.000 0.266 53 L C -1.139 175.653 176.870 -0.130 0.000 1.002 53 L CA -1.310 53.405 54.840 -0.207 0.000 0.818 53 L CB 1.739 43.569 42.059 -0.381 0.000 1.325 53 L HN 0.299 nan 8.230 nan 0.000 0.418 54 L N 3.051 124.198 121.223 -0.126 0.000 2.275 54 L HA 0.658 4.998 4.340 -0.000 0.000 0.288 54 L C -0.157 176.773 176.870 0.100 0.000 1.046 54 L CA -0.202 54.577 54.840 -0.101 0.000 0.805 54 L CB 1.505 43.349 42.059 -0.359 0.000 1.193 54 L HN 0.377 nan 8.230 nan 0.000 0.426 55 V N 0.358 120.391 119.914 0.198 0.000 3.049 55 V HA 0.647 4.767 4.120 -0.000 0.000 0.309 55 V C -0.115 176.024 176.094 0.075 0.000 1.148 55 V CA -0.606 61.827 62.300 0.222 0.000 0.990 55 V CB 1.905 33.814 31.823 0.145 0.000 1.039 55 V HN 0.709 nan 8.190 nan 0.000 0.430 56 T N 1.840 116.274 114.554 -0.200 0.000 2.856 56 T HA 0.396 4.746 4.350 -0.000 0.000 0.306 56 T C 0.918 175.412 174.700 -0.344 0.000 1.062 56 T CA 0.730 62.435 62.100 -0.658 0.000 1.083 56 T CB 0.665 69.093 68.868 -0.733 0.000 0.984 56 T HN 1.593 nan 8.240 nan 0.000 0.542 57 T N 0.334 114.684 114.554 -0.340 0.000 3.296 57 T HA 0.287 4.637 4.350 -0.000 0.000 0.285 57 T C -0.089 174.507 174.700 -0.173 0.000 1.014 57 T CA -0.630 61.359 62.100 -0.184 0.000 0.920 57 T CB 0.006 68.804 68.868 -0.117 0.000 1.143 57 T HN 0.583 nan 8.240 nan 0.000 0.522 58 D N 1.422 121.680 120.400 -0.237 0.000 2.412 58 D HA 0.195 4.835 4.640 -0.000 0.000 0.224 58 D C 0.976 177.178 176.300 -0.162 0.000 1.093 58 D CA -0.500 53.397 54.000 -0.170 0.000 0.850 58 D CB 1.292 41.988 40.800 -0.174 0.000 1.046 58 D HN -0.010 nan 8.370 nan 0.000 0.507 59 L N 4.730 125.881 121.223 -0.119 0.000 2.010 59 L HA -0.256 4.084 4.340 -0.000 0.000 0.219 59 L C 2.266 179.039 176.870 -0.161 0.000 1.077 59 L CA 1.838 56.606 54.840 -0.120 0.000 0.773 59 L CB -0.429 41.577 42.059 -0.089 0.000 0.892 59 L HN 0.530 nan 8.230 nan 0.000 0.436 60 E N -0.900 119.198 120.200 -0.171 0.000 2.035 60 E HA -0.307 4.043 4.350 -0.000 0.000 0.204 60 E C 2.138 178.472 176.600 -0.444 0.000 1.025 60 E CA 1.887 58.110 56.400 -0.294 0.000 0.835 60 E CB -0.768 28.783 29.700 -0.249 0.000 0.764 60 E HN 0.366 nan 8.360 nan 0.000 0.457 61 L N 1.342 122.355 121.223 -0.351 0.000 2.042 61 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 61 L C 2.277 179.032 176.870 -0.191 0.000 1.076 61 L CA 1.431 56.099 54.840 -0.287 0.000 0.749 61 L CB -0.563 41.339 42.059 -0.262 0.000 0.893 61 L HN 0.116 nan 8.230 nan 0.000 0.432 62 I N -0.714 119.743 120.570 -0.188 0.000 2.179 62 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 62 I C 2.463 178.505 176.117 -0.125 0.000 1.088 62 I CA 1.445 62.662 61.300 -0.139 0.000 1.357 62 I CB -0.406 37.516 38.000 -0.130 0.000 1.051 62 I HN 0.258 nan 8.210 nan 0.000 0.409 63 K N 0.109 120.422 120.400 -0.145 0.000 1.991 63 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 63 K C 2.239 178.751 176.600 -0.147 0.000 1.049 63 K CA 2.035 58.240 56.287 -0.137 0.000 0.932 63 K CB -0.589 31.826 32.500 -0.141 0.000 0.717 63 K HN 0.192 nan 8.250 nan 0.000 0.441 64 Y N 1.959 122.062 120.300 -0.329 0.000 2.040 64 Y HA -0.299 4.251 4.550 -0.000 0.000 0.275 64 Y C 1.961 177.710 175.900 -0.252 0.000 1.171 64 Y CA 1.601 59.494 58.100 -0.344 0.000 1.123 64 Y CB -0.405 37.729 38.460 -0.545 0.000 0.963 64 Y HN -0.000 nan 8.280 nan 0.000 0.493 65 L N 0.292 121.464 121.223 -0.085 0.000 2.043 65 L HA -0.324 4.016 4.340 -0.000 0.000 0.212 65 L C 2.437 179.228 176.870 -0.132 0.000 1.075 65 L CA 1.996 56.787 54.840 -0.082 0.000 0.752 65 L CB -0.775 41.299 42.059 0.024 0.000 0.891 65 L HN 0.465 nan 8.230 nan 0.000 0.432 66 N N -0.309 118.312 118.700 -0.132 0.000 2.104 66 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 66 N C 1.622 177.049 175.510 -0.139 0.000 1.024 66 N CA 1.098 54.079 53.050 -0.115 0.000 0.853 66 N CB 0.113 38.537 38.487 -0.105 0.000 1.008 66 N HN 0.351 nan 8.380 nan 0.000 0.424 67 N N 0.718 119.295 118.700 -0.204 0.000 2.084 67 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 67 N C 1.853 177.278 175.510 -0.140 0.000 1.030 67 N CA 0.960 53.895 53.050 -0.192 0.000 0.849 67 N CB -0.657 37.655 38.487 -0.290 0.000 1.012 67 N HN 0.184 nan 8.380 nan 0.000 0.423 68 V N 0.940 120.707 119.914 -0.245 0.000 2.427 68 V HA -0.111 4.008 4.120 -0.000 0.000 0.248 68 V C 2.173 178.244 176.094 -0.038 0.000 1.051 68 V CA 1.294 63.564 62.300 -0.050 0.000 1.048 68 V CB -0.376 31.337 31.823 -0.183 0.000 0.666 68 V HN 0.020 nan 8.190 nan 0.000 0.456 69 V N 0.334 120.220 119.914 -0.046 0.000 2.407 69 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 69 V C 2.594 178.622 176.094 -0.110 0.000 1.055 69 V CA 2.528 64.812 62.300 -0.026 0.000 1.049 69 V CB -0.689 31.138 31.823 0.007 0.000 0.662 69 V HN 0.651 nan 8.190 nan 0.000 0.455 70 E N -0.503 119.621 120.200 -0.126 0.000 2.047 70 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 70 E C 2.283 178.721 176.600 -0.271 0.000 0.987 70 E CA 1.239 57.546 56.400 -0.155 0.000 0.799 70 E CB -0.112 29.519 29.700 -0.116 0.000 0.752 70 E HN 0.469 nan 8.360 nan 0.000 0.449 71 Q N 1.041 120.642 119.800 -0.332 0.000 2.135 71 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 71 Q C 2.042 177.411 176.000 -1.051 0.000 0.981 71 Q CA 1.090 56.455 55.803 -0.730 0.000 0.856 71 Q CB -0.359 27.904 28.738 -0.792 0.000 0.902 71 Q HN 0.239 nan 8.270 nan 0.000 0.425 72 L N 0.724 121.556 121.223 -0.652 0.000 2.042 72 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 72 L C 2.209 178.896 176.870 -0.304 0.000 1.076 72 L CA 2.151 56.732 54.840 -0.431 0.000 0.749 72 L CB -0.681 41.244 42.059 -0.223 0.000 0.893 72 L HN 0.239 nan 8.230 nan 0.000 0.432 73 K N -0.746 119.500 120.400 -0.258 0.000 2.063 73 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 73 K C 1.735 178.213 176.600 -0.203 0.000 1.048 73 K CA 1.892 58.082 56.287 -0.162 0.000 0.928 73 K CB -0.178 32.251 32.500 -0.118 0.000 0.713 73 K HN 0.441 nan 8.250 nan 0.000 0.442 74 D N -0.098 120.076 120.400 -0.377 0.000 2.084 74 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 74 D C 1.775 177.753 176.300 -0.537 0.000 0.990 74 D CA 0.975 54.639 54.000 -0.561 0.000 0.826 74 D CB -0.402 40.070 40.800 -0.547 0.000 0.971 74 D HN 0.379 nan 8.370 nan 0.000 0.453 75 W N 1.089 122.158 121.300 -0.385 0.000 2.392 75 W HA 0.026 4.686 4.660 -0.000 0.000 0.279 75 W C 2.252 178.630 176.519 -0.234 0.000 1.225 75 W CA 0.102 57.258 57.345 -0.314 0.000 1.233 75 W CB -1.092 28.214 29.460 -0.258 0.000 1.122 75 W HN 0.053 nan 8.180 nan 0.000 0.561 76 L N -0.402 120.828 121.223 0.012 0.000 2.217 76 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 76 L C 2.186 179.105 176.870 0.081 0.000 1.107 76 L CA 1.078 55.936 54.840 0.030 0.000 0.783 76 L CB -0.984 41.076 42.059 0.001 0.000 0.919 76 L HN 0.083 nan 8.230 nan 0.000 0.442 77 Y N 0.679 120.983 120.300 0.008 0.000 2.488 77 Y HA 0.033 4.583 4.550 -0.000 0.000 0.319 77 Y C 0.849 176.754 175.900 0.009 0.000 1.212 77 Y CA -0.381 57.718 58.100 -0.002 0.000 1.273 77 Y CB -0.552 37.898 38.460 -0.016 0.000 1.074 77 Y HN 0.169 nan 8.280 nan 0.000 0.503 78 K N -1.212 119.315 120.400 0.210 0.000 3.099 78 K HA 0.327 4.647 4.320 -0.000 0.000 0.197 78 K C -0.327 176.316 176.600 0.072 0.000 1.114 78 K CA -0.304 56.077 56.287 0.156 0.000 1.024 78 K CB -0.670 31.917 32.500 0.146 0.000 0.711 78 K HN 0.196 nan 8.250 nan 0.000 0.432 79 C N 1.212 120.551 119.300 0.065 0.000 3.744 79 C HA -0.175 4.285 4.460 -0.000 0.000 0.288 79 C C 1.578 176.581 174.990 0.020 0.000 1.423 79 C CA 0.983 60.025 59.018 0.040 0.000 2.060 79 C CB -2.798 24.962 27.740 0.033 0.000 1.337 79 C HN 0.775 nan 8.230 nan 0.000 0.640 80 S N -1.414 114.295 115.700 0.015 0.000 2.470 80 S HA 0.125 4.595 4.470 -0.000 0.000 0.222 80 S C 0.743 175.320 174.600 -0.039 0.000 1.024 80 S CA 0.793 58.974 58.200 -0.032 0.000 0.931 80 S CB 0.437 63.594 63.200 -0.072 0.000 0.791 80 S HN 0.744 nan 8.310 nan 0.000 0.513 81 V N 2.630 122.555 119.914 0.018 0.000 2.328 81 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 81 V C 0.298 176.428 176.094 0.060 0.000 1.021 81 V CA -0.431 61.893 62.300 0.039 0.000 0.838 81 V CB 1.361 33.241 31.823 0.096 0.000 0.999 81 V HN 0.281 nan 8.190 nan 0.000 0.447 82 Q N 5.043 124.887 119.800 0.072 0.000 2.083 82 Q HA 0.100 4.440 4.340 -0.000 0.000 0.198 82 Q C 0.336 176.392 176.000 0.094 0.000 0.969 82 Q CA 1.501 57.347 55.803 0.072 0.000 0.838 82 Q CB 0.153 28.926 28.738 0.059 0.000 0.900 82 Q HN 0.876 nan 8.270 nan 0.000 0.436 83 K N -0.931 119.555 120.400 0.143 0.000 2.555 83 K HA 0.555 4.875 4.320 -0.000 0.000 0.279 83 K C -1.580 175.174 176.600 0.256 0.000 0.986 83 K CA -0.742 55.647 56.287 0.169 0.000 0.880 83 K CB 1.244 33.798 32.500 0.090 0.000 1.474 83 K HN -0.098 nan 8.250 nan 0.000 0.433 84 L N 1.608 122.997 121.223 0.276 0.000 2.356 84 L HA 0.576 4.916 4.340 -0.000 0.000 0.277 84 L C -1.138 176.002 176.870 0.450 0.000 0.996 84 L CA -1.312 53.705 54.840 0.295 0.000 0.822 84 L CB 2.078 44.168 42.059 0.051 0.000 1.256 84 L HN 0.387 nan 8.230 nan 0.000 0.413 85 V N 4.056 124.227 119.914 0.429 0.000 2.407 85 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 85 V C -0.077 176.211 176.094 0.323 0.000 1.018 85 V CA -0.627 61.902 62.300 0.382 0.000 0.842 85 V CB 2.385 34.422 31.823 0.357 0.000 0.996 85 V HN 0.426 nan 8.190 nan 0.000 0.426 86 V N 6.051 126.157 119.914 0.319 0.000 2.364 86 V HA 0.348 4.468 4.120 -0.000 0.000 0.272 86 V C 0.011 176.102 176.094 -0.005 0.000 1.036 86 V CA -0.442 61.914 62.300 0.095 0.000 0.880 86 V CB 1.697 33.512 31.823 -0.014 0.000 0.991 86 V HN 0.604 nan 8.190 nan 0.000 0.460 87 V N 7.260 127.117 119.914 -0.095 0.000 2.311 87 V HA 0.422 4.542 4.120 -0.000 0.000 0.275 87 V C 0.099 176.104 176.094 -0.148 0.000 1.022 87 V CA -0.278 61.980 62.300 -0.069 0.000 0.830 87 V CB 1.129 32.945 31.823 -0.012 0.000 1.012 87 V HN 0.644 nan 8.190 nan 0.000 0.452 88 I N 5.010 125.522 120.570 -0.098 0.000 2.365 88 I HA 0.602 4.771 4.170 -0.000 0.000 0.291 88 I C 0.260 176.383 176.117 0.010 0.000 1.004 88 I CA 0.201 61.472 61.300 -0.048 0.000 1.311 88 I CB 1.507 39.540 38.000 0.055 0.000 1.401 88 I HN 0.690 nan 8.210 nan 0.000 0.491 89 S N 4.179 119.892 115.700 0.022 0.000 2.570 89 S HA 0.305 4.775 4.470 -0.000 0.000 0.270 89 S C -0.740 173.874 174.600 0.023 0.000 1.149 89 S CA -1.074 57.138 58.200 0.020 0.000 0.837 89 S CB 1.643 64.847 63.200 0.008 0.000 1.124 89 S HN 0.626 nan 8.310 nan 0.000 0.465 90 N N 0.603 119.313 118.700 0.016 0.000 2.414 90 N HA 0.002 4.742 4.740 -0.000 0.000 0.268 90 N C 0.551 176.065 175.510 0.006 0.000 1.286 90 N CA -0.058 52.998 53.050 0.011 0.000 0.896 90 N CB 0.326 38.818 38.487 0.008 0.000 1.093 90 N HN 0.740 nan 8.380 nan 0.000 0.480 91 I N 3.634 124.205 120.570 0.002 0.000 2.916 91 I HA -0.117 4.053 4.170 -0.000 0.000 0.267 91 I C 1.677 177.792 176.117 -0.004 0.000 1.263 91 I CA 1.049 62.347 61.300 -0.003 0.000 1.471 91 I CB 0.198 38.191 38.000 -0.012 0.000 1.089 91 I HN 0.536 nan 8.210 nan 0.000 0.468 92 E N -0.319 119.879 120.200 -0.002 0.000 2.079 92 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 92 E C 2.335 178.934 176.600 -0.000 0.000 0.961 92 E CA 1.398 57.797 56.400 -0.002 0.000 0.823 92 E CB -0.351 29.347 29.700 -0.003 0.000 0.789 92 E HN 0.548 nan 8.360 nan 0.000 0.459 93 S N -1.053 114.647 115.700 0.001 0.000 2.456 93 S HA 0.204 4.674 4.470 -0.000 0.000 0.224 93 S C 1.678 176.280 174.600 0.002 0.000 1.035 93 S CA 0.851 59.051 58.200 0.001 0.000 0.940 93 S CB 0.577 63.778 63.200 0.001 0.000 0.799 93 S HN 0.325 nan 8.310 nan 0.000 0.508 94 G N 1.561 110.363 108.800 0.003 0.000 2.159 94 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.227 94 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.227 94 G C -0.159 174.743 174.900 0.003 0.000 0.986 94 G CA 0.160 45.262 45.100 0.004 0.000 0.651 94 G HN 0.891 nan 8.290 nan 0.000 0.523 95 E N 0.631 120.833 120.200 0.003 0.000 2.392 95 E HA 0.399 4.749 4.350 -0.000 0.000 0.264 95 E C 0.275 176.876 176.600 0.003 0.000 1.024 95 E CA -0.447 55.954 56.400 0.002 0.000 0.903 95 E CB 0.866 30.567 29.700 0.002 0.000 0.963 95 E HN 0.181 nan 8.360 nan 0.000 0.432 96 V N 6.440 126.354 119.914 -0.000 0.000 2.461 96 V HA 0.036 4.156 4.120 -0.000 0.000 0.275 96 V C 1.117 177.210 176.094 -0.001 0.000 1.047 96 V CA -0.132 62.167 62.300 -0.001 0.000 0.955 96 V CB 1.028 32.847 31.823 -0.006 0.000 0.988 96 V HN 0.764 nan 8.190 nan 0.000 0.471 97 L N 3.703 124.931 121.223 0.008 0.000 2.298 97 L HA 0.308 4.648 4.340 -0.000 0.000 0.209 97 L C 0.771 177.646 176.870 0.007 0.000 1.084 97 L CA 0.590 55.439 54.840 0.016 0.000 0.816 97 L CB 0.022 42.104 42.059 0.038 0.000 0.967 97 L HN 0.869 nan 8.230 nan 0.000 0.460 98 E N -0.655 119.547 120.200 0.003 0.000 2.392 98 E HA 0.472 4.822 4.350 -0.000 0.000 0.281 98 E C -1.113 175.454 176.600 -0.054 0.000 1.088 98 E CA -0.950 55.422 56.400 -0.047 0.000 0.850 98 E CB 1.489 31.183 29.700 -0.009 0.000 1.267 98 E HN -0.045 nan 8.360 nan 0.000 0.438 99 R N 1.011 121.407 120.500 -0.174 0.000 2.538 99 R HA 0.330 4.670 4.340 -0.000 0.000 0.292 99 R C -1.664 174.491 176.300 -0.242 0.000 1.008 99 R CA -0.691 55.349 56.100 -0.099 0.000 0.896 99 R CB 1.531 31.793 30.300 -0.064 0.000 1.187 99 R HN 0.507 nan 8.270 nan 0.000 0.440 100 W N 2.900 124.183 121.300 -0.028 0.000 2.329 100 W HA 0.309 4.969 4.660 0.000 0.000 0.312 100 W C 0.155 176.666 176.519 -0.014 0.000 1.054 100 W CA -0.428 56.887 57.345 -0.049 0.000 1.245 100 W CB 1.307 30.786 29.460 0.032 0.000 1.255 100 W HN 0.364 nan 8.180 nan 0.000 0.436 101 Q N 3.608 123.409 119.800 0.001 0.000 2.333 101 Q HA 0.500 4.840 4.340 -0.000 0.000 0.265 101 Q C -1.626 174.330 176.000 -0.074 0.000 0.989 101 Q CA -0.573 55.257 55.803 0.047 0.000 0.842 101 Q CB 0.823 29.556 28.738 -0.009 0.000 1.262 101 Q HN 0.393 nan 8.270 nan 0.000 0.451 102 F N 2.474 122.565 119.950 0.235 0.000 2.415 102 F HA 0.346 4.874 4.527 0.001 0.000 0.348 102 F C 0.060 175.953 175.800 0.155 0.000 1.119 102 F CA -0.589 57.552 58.000 0.234 0.000 1.069 102 F CB 1.440 40.646 39.000 0.342 0.000 1.124 102 F HN 0.458 nan 8.300 nan 0.000 0.472 103 D N 4.655 125.214 120.400 0.265 0.000 2.233 103 D HA 0.358 4.998 4.640 -0.000 0.000 0.240 103 D C -0.022 176.389 176.300 0.186 0.000 1.074 103 D CA -0.076 54.025 54.000 0.169 0.000 0.838 103 D CB 1.995 42.853 40.800 0.097 0.000 1.124 103 D HN 0.316 nan 8.370 nan 0.000 0.475 104 I N 1.637 122.295 120.570 0.146 0.000 2.365 104 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 104 I C 0.618 176.792 176.117 0.095 0.000 1.004 104 I CA -0.255 61.121 61.300 0.126 0.000 1.311 104 I CB 0.957 39.016 38.000 0.099 0.000 1.401 104 I HN 0.154 nan 8.210 nan 0.000 0.491 105 E N 4.981 125.240 120.200 0.098 0.000 2.969 105 E HA 0.162 4.512 4.350 -0.000 0.000 0.213 105 E C -0.722 175.915 176.600 0.062 0.000 1.107 105 E CA -0.329 56.117 56.400 0.077 0.000 1.007 105 E CB 0.544 30.297 29.700 0.088 0.000 1.326 105 E HN 0.626 nan 8.360 nan 0.000 0.432 106 C N 3.413 122.743 119.300 0.051 0.000 3.260 106 C HA 0.110 4.570 4.460 -0.000 0.000 0.459 106 C C -0.134 174.875 174.990 0.032 0.000 1.044 106 C CA -0.233 58.809 59.018 0.039 0.000 1.091 106 C CB -1.906 25.858 27.740 0.040 0.000 1.536 106 C HN 0.462 nan 8.230 nan 0.000 0.590 107 D N 3.599 124.016 120.400 0.029 0.000 2.499 107 D HA 0.210 4.850 4.640 -0.000 0.000 0.225 107 D C 0.427 176.735 176.300 0.013 0.000 1.124 107 D CA -0.050 53.964 54.000 0.023 0.000 0.938 107 D CB 0.638 41.456 40.800 0.029 0.000 1.014 107 D HN 0.581 nan 8.370 nan 0.000 0.517 121 Q N 1.435 121.293 119.800 0.096 0.000 1.967 121 Q HA -0.112 4.228 4.340 -0.000 0.000 0.210 121 Q C 1.945 178.005 176.000 0.099 0.000 1.005 121 Q CA 2.681 58.563 55.803 0.131 0.000 0.862 121 Q CB -0.536 28.276 28.738 0.122 0.000 0.939 121 Q HN 0.767 nan 8.270 nan 0.000 0.417 122 K N -0.337 120.107 120.400 0.074 0.000 2.089 122 K HA -0.198 4.121 4.320 -0.000 0.000 0.210 122 K C 1.766 178.397 176.600 0.051 0.000 1.048 122 K CA 1.835 58.156 56.287 0.057 0.000 0.926 122 K CB -0.801 31.726 32.500 0.046 0.000 0.714 122 K HN 0.296 nan 8.250 nan 0.000 0.448 123 A N 0.553 123.404 122.820 0.052 0.000 1.877 123 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 123 A C 2.281 179.901 177.584 0.061 0.000 1.186 123 A CA 1.840 53.908 52.037 0.051 0.000 0.620 123 A CB -0.698 18.332 19.000 0.050 0.000 0.822 123 A HN 0.362 nan 8.150 nan 0.000 0.443 124 I N -0.436 120.170 120.570 0.061 0.000 2.127 124 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 124 I C 2.846 178.983 176.117 0.034 0.000 1.075 124 I CA 1.784 63.125 61.300 0.068 0.000 1.334 124 I CB -0.650 37.312 38.000 -0.064 0.000 1.040 124 I HN 0.472 nan 8.210 nan 0.000 0.405 125 Q N 0.647 120.469 119.800 0.037 0.000 2.062 125 Q HA -0.280 4.060 4.340 -0.000 0.000 0.209 125 Q C 1.852 177.844 176.000 -0.013 0.000 0.996 125 Q CA 2.099 57.916 55.803 0.023 0.000 0.859 125 Q CB -0.356 28.410 28.738 0.046 0.000 0.920 125 Q HN 0.578 nan 8.270 nan 0.000 0.415 126 D N 0.233 120.636 120.400 0.005 0.000 2.149 126 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 126 D C 1.780 178.066 176.300 -0.024 0.000 0.990 126 D CA 0.918 54.917 54.000 -0.002 0.000 0.839 126 D CB -0.098 40.713 40.800 0.017 0.000 0.948 126 D HN 0.274 nan 8.370 nan 0.000 0.460 127 E N 0.781 120.965 120.200 -0.026 0.000 2.047 127 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 127 E C 2.566 178.998 176.600 -0.281 0.000 0.987 127 E CA 0.212 56.569 56.400 -0.072 0.000 0.799 127 E CB -0.218 29.528 29.700 0.077 0.000 0.752 127 E HN 0.403 nan 8.360 nan 0.000 0.449 128 I N 0.948 121.294 120.570 -0.373 0.000 2.142 128 I HA -0.277 3.892 4.170 -0.000 0.000 0.240 128 I C 2.647 178.644 176.117 -0.201 0.000 1.078 128 I CA 1.117 62.168 61.300 -0.415 0.000 1.343 128 I CB -0.281 37.550 38.000 -0.281 0.000 1.046 128 I HN 0.019 nan 8.210 nan 0.000 0.405 129 R N 0.721 121.148 120.500 -0.120 0.000 2.103 129 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 129 R C 2.563 178.837 176.300 -0.043 0.000 1.142 129 R CA 2.053 58.113 56.100 -0.066 0.000 0.960 129 R CB -0.549 29.728 30.300 -0.038 0.000 0.858 129 R HN 0.517 nan 8.270 nan 0.000 0.439 130 S N 0.188 115.863 115.700 -0.041 0.000 2.387 130 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 130 S C 2.196 176.805 174.600 0.014 0.000 1.026 130 S CA 0.952 59.149 58.200 -0.004 0.000 0.972 130 S CB -0.500 62.706 63.200 0.009 0.000 0.814 130 S HN 0.040 nan 8.310 nan 0.000 0.477 131 V N 2.427 122.333 119.914 -0.013 0.000 2.255 131 V HA -0.153 3.966 4.120 -0.000 0.000 0.247 131 V C 2.560 178.706 176.094 0.087 0.000 1.051 131 V CA 1.707 64.044 62.300 0.062 0.000 1.018 131 V CB -0.728 31.117 31.823 0.036 0.000 0.641 131 V HN 0.435 nan 8.190 nan 0.000 0.445 132 I N -0.211 120.377 120.570 0.030 0.000 2.286 132 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 132 I C 2.527 178.675 176.117 0.052 0.000 1.115 132 I CA 1.466 62.790 61.300 0.039 0.000 1.392 132 I CB -1.350 36.642 38.000 -0.014 0.000 1.065 132 I HN 0.324 nan 8.210 nan 0.000 0.418 133 R N 0.741 121.263 120.500 0.037 0.000 2.081 133 R HA -0.189 4.150 4.340 -0.000 0.000 0.235 133 R C 2.227 178.573 176.300 0.077 0.000 1.131 133 R CA 1.449 57.576 56.100 0.045 0.000 0.960 133 R CB -0.036 30.282 30.300 0.030 0.000 0.856 133 R HN 0.456 nan 8.270 nan 0.000 0.436 134 Q N 0.014 119.867 119.800 0.088 0.000 2.124 134 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 134 Q C 2.201 178.303 176.000 0.171 0.000 0.977 134 Q CA 1.504 57.372 55.803 0.109 0.000 0.850 134 Q CB -0.044 28.750 28.738 0.094 0.000 0.901 134 Q HN 0.430 nan 8.270 nan 0.000 0.429 135 I N 0.301 120.995 120.570 0.206 0.000 2.202 135 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 135 I C 2.097 178.378 176.117 0.274 0.000 1.091 135 I CA 1.261 62.752 61.300 0.319 0.000 1.368 135 I CB -0.308 37.815 38.000 0.205 0.000 1.058 135 I HN 0.232 nan 8.210 nan 0.000 0.410 136 T N 0.818 115.467 114.554 0.157 0.000 2.746 136 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 136 T C 2.020 176.784 174.700 0.107 0.000 1.039 136 T CA 1.343 63.511 62.100 0.114 0.000 1.142 136 T CB -0.348 68.558 68.868 0.064 0.000 0.866 136 T HN 0.466 nan 8.240 nan 0.000 0.444 137 A N 1.252 124.142 122.820 0.116 0.000 1.978 137 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 137 A C 2.508 180.206 177.584 0.189 0.000 1.170 137 A CA 1.946 54.057 52.037 0.124 0.000 0.636 137 A CB -1.067 18.017 19.000 0.141 0.000 0.810 137 A HN 0.480 nan 8.150 nan 0.000 0.448 138 T N -0.745 113.936 114.554 0.213 0.000 2.896 138 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 138 T C 1.973 176.795 174.700 0.203 0.000 1.050 138 T CA 1.345 63.574 62.100 0.216 0.000 1.140 138 T CB -0.455 68.468 68.868 0.092 0.000 0.877 138 T HN 0.545 nan 8.240 nan 0.000 0.457 139 V N 1.428 121.491 119.914 0.248 0.000 2.490 139 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 139 V C 2.199 178.312 176.094 0.033 0.000 1.061 139 V CA 2.314 64.737 62.300 0.204 0.000 1.064 139 V CB -1.432 30.512 31.823 0.201 0.000 0.670 139 V HN 0.432 nan 8.190 nan 0.000 0.461 140 T N 0.977 115.474 114.554 -0.096 0.000 2.760 140 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 140 T C 1.217 175.612 174.700 -0.507 0.000 1.047 140 T CA 2.571 64.445 62.100 -0.377 0.000 1.139 140 T CB -0.471 68.001 68.868 -0.661 0.000 0.855 140 T HN 0.691 nan 8.240 nan 0.000 0.471 141 F N 0.033 119.987 119.950 0.007 0.000 2.695 141 F HA 0.415 4.941 4.527 -0.003 0.000 0.303 141 F C 0.668 176.455 175.800 -0.022 0.000 1.091 141 F CA -0.447 57.544 58.000 -0.015 0.000 1.300 141 F CB -0.174 38.806 39.000 -0.035 0.000 1.071 141 F HN 0.025 nan 8.300 nan 0.000 0.578 142 L N 2.174 123.465 121.223 0.114 0.000 2.421 142 L HA 0.324 4.664 4.340 -0.000 0.000 0.263 142 L C -1.675 175.229 176.870 0.057 0.000 1.122 142 L CA -2.010 52.875 54.840 0.075 0.000 0.804 142 L CB 0.158 42.271 42.059 0.090 0.000 1.150 142 L HN -0.147 nan 8.230 nan 0.000 0.457 143 P HA 0.091 nan 4.420 nan 0.000 0.274 143 P C -0.820 176.501 177.300 0.035 0.000 1.246 143 P CA -0.679 62.441 63.100 0.033 0.000 0.795 143 P CB 1.057 32.773 31.700 0.026 0.000 1.006 144 L N 1.966 123.202 121.223 0.022 0.000 2.477 144 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 144 L C 0.145 177.030 176.870 0.024 0.000 1.157 144 L CA -0.101 54.749 54.840 0.018 0.000 0.889 144 L CB -0.623 41.439 42.059 0.005 0.000 1.158 144 L HN 0.291 nan 8.230 nan 0.000 0.473 145 L N 6.406 127.649 121.223 0.033 0.000 2.418 145 L HA 0.203 4.543 4.340 -0.000 0.000 0.274 145 L C 0.547 177.429 176.870 0.020 0.000 1.135 145 L CA 0.217 55.080 54.840 0.038 0.000 0.870 145 L CB 0.144 42.238 42.059 0.058 0.000 1.154 145 L HN 0.864 nan 8.230 nan 0.000 0.462 146 E N 5.112 125.321 120.200 0.016 0.000 3.428 146 E HA 0.265 4.615 4.350 -0.000 0.000 0.191 146 E C -0.911 175.692 176.600 0.004 0.000 0.980 146 E CA -0.372 56.032 56.400 0.006 0.000 1.305 146 E CB 0.635 30.338 29.700 0.004 0.000 1.105 146 E HN 0.329 nan 8.360 nan 0.000 0.455 147 V N -3.263 116.655 119.914 0.006 0.000 3.188 147 V HA 0.587 4.707 4.120 -0.000 0.000 0.305 147 V C -0.254 175.839 176.094 -0.001 0.000 1.232 147 V CA -1.043 61.258 62.300 0.002 0.000 1.043 147 V CB 1.715 33.542 31.823 0.005 0.000 1.068 147 V HN 0.095 nan 8.190 nan 0.000 0.439 148 S N 1.113 116.807 115.700 -0.010 0.000 2.564 148 S HA 0.612 5.082 4.470 -0.000 0.000 0.278 148 S C 0.124 174.719 174.600 -0.007 0.000 1.333 148 S CA 0.211 58.398 58.200 -0.020 0.000 1.048 148 S CB 0.248 63.430 63.200 -0.031 0.000 0.900 148 S HN 1.484 nan 8.310 nan 0.000 0.505 149 C N 1.299 120.597 119.300 -0.003 0.000 3.161 149 C HA 0.973 5.433 4.460 -0.000 0.000 0.330 149 C C -0.135 174.867 174.990 0.020 0.000 1.396 149 C CA -1.105 57.927 59.018 0.024 0.000 1.536 149 C CB 0.916 28.697 27.740 0.069 0.000 1.978 149 C HN 0.765 nan 8.230 nan 0.000 0.454 150 S N -0.273 115.453 115.700 0.043 0.000 2.521 150 S HA 0.763 5.233 4.470 -0.000 0.000 0.295 150 S C -1.344 173.314 174.600 0.097 0.000 1.098 150 S CA -0.241 57.983 58.200 0.039 0.000 0.999 150 S CB 1.160 64.370 63.200 0.016 0.000 1.034 150 S HN 0.726 nan 8.310 nan 0.000 0.483 151 F N 2.144 121.981 119.950 -0.187 0.000 2.404 151 F HA 0.438 4.965 4.527 -0.000 0.000 0.354 151 F C -0.333 175.365 175.800 -0.169 0.000 1.122 151 F CA -0.715 57.100 58.000 -0.308 0.000 1.080 151 F CB 1.317 39.827 39.000 -0.817 0.000 1.131 151 F HN 0.621 nan 8.300 nan 0.000 0.471 152 D N 6.734 127.073 120.400 -0.102 0.000 2.462 152 D HA 0.201 4.841 4.640 -0.000 0.000 0.245 152 D C -0.628 175.739 176.300 0.112 0.000 1.122 152 D CA -0.221 53.821 54.000 0.071 0.000 0.864 152 D CB 2.461 43.288 40.800 0.044 0.000 1.098 152 D HN 0.410 nan 8.370 nan 0.000 0.541 153 L N 3.195 124.613 121.223 0.324 0.000 2.276 153 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 153 L C -0.814 176.231 176.870 0.293 0.000 1.061 153 L CA -0.502 54.572 54.840 0.390 0.000 0.807 153 L CB 0.687 43.134 42.059 0.647 0.000 1.177 153 L HN 0.196 nan 8.230 nan 0.000 0.429 154 L N 6.389 127.756 121.223 0.240 0.000 2.305 154 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 154 L C -0.486 176.470 176.870 0.143 0.000 1.013 154 L CA -0.726 54.188 54.840 0.124 0.000 0.819 154 L CB 1.849 43.943 42.059 0.058 0.000 1.227 154 L HN 0.460 nan 8.230 nan 0.000 0.417 155 I N 3.372 123.988 120.570 0.078 0.000 2.307 155 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 155 I C -0.456 175.645 176.117 -0.027 0.000 1.021 155 I CA -0.429 60.934 61.300 0.105 0.000 1.224 155 I CB 0.512 38.612 38.000 0.167 0.000 1.376 155 I HN 0.424 nan 8.210 nan 0.000 0.470 156 Y N 5.202 125.543 120.300 0.067 0.000 2.535 156 Y HA 0.254 4.804 4.550 -0.000 0.000 0.349 156 Y C 1.386 177.265 175.900 -0.034 0.000 0.992 156 Y CA -0.299 57.827 58.100 0.042 0.000 1.248 156 Y CB 0.738 39.238 38.460 0.066 0.000 1.124 156 Y HN 0.603 nan 8.280 nan 0.000 0.520 157 T N -1.262 113.271 114.554 -0.035 0.000 2.893 157 T HA 0.345 4.695 4.350 -0.000 0.000 0.279 157 T C -0.062 174.580 174.700 -0.098 0.000 0.991 157 T CA -1.014 61.011 62.100 -0.125 0.000 0.950 157 T CB 1.640 70.306 68.868 -0.337 0.000 1.223 157 T HN 0.322 nan 8.240 nan 0.000 0.585 158 D N 0.110 120.436 120.400 -0.124 0.000 2.478 158 D HA 0.158 4.798 4.640 -0.000 0.000 0.269 158 D C 0.252 176.474 176.300 -0.129 0.000 1.232 158 D CA -0.456 53.485 54.000 -0.098 0.000 1.059 158 D CB 0.804 41.552 40.800 -0.086 0.000 1.104 158 D HN 0.684 nan 8.370 nan 0.000 0.566 159 K N 1.561 121.899 120.400 -0.104 0.000 2.333 159 K HA 0.277 4.597 4.320 -0.000 0.000 0.241 159 K C -1.142 175.388 176.600 -0.116 0.000 1.193 159 K CA -0.300 55.917 56.287 -0.116 0.000 1.142 159 K CB -0.012 32.432 32.500 -0.092 0.000 1.731 159 K HN 0.249 nan 8.250 nan 0.000 0.344 160 D N 1.893 122.201 120.400 -0.153 0.000 2.625 160 D HA 0.344 4.984 4.640 -0.000 0.000 0.203 160 D C -1.477 174.700 176.300 -0.205 0.000 1.230 160 D CA -0.468 53.447 54.000 -0.141 0.000 0.784 160 D CB 0.753 41.490 40.800 -0.105 0.000 1.936 160 D HN 0.365 nan 8.370 nan 0.000 0.522 161 L N 1.359 122.466 121.223 -0.194 0.000 2.503 161 L HA 0.730 5.070 4.340 -0.000 0.000 0.248 161 L C -0.026 176.758 176.870 -0.143 0.000 1.126 161 L CA -1.261 53.428 54.840 -0.252 0.000 0.929 161 L CB 1.867 43.709 42.059 -0.362 0.000 1.544 161 L HN 0.281 nan 8.230 nan 0.000 0.404 162 V N -1.711 118.135 119.914 -0.114 0.000 2.771 162 V HA 0.440 4.560 4.120 -0.000 0.000 0.355 162 V C -0.587 175.507 176.094 -0.000 0.000 1.289 162 V CA -0.463 61.824 62.300 -0.023 0.000 1.231 162 V CB 0.837 32.672 31.823 0.020 0.000 1.396 162 V HN 0.389 nan 8.190 nan 0.000 0.628 163 V N 3.773 123.659 119.914 -0.045 0.000 2.427 163 V HA 0.671 4.791 4.120 -0.000 0.000 0.286 163 V C -2.173 173.960 176.094 0.064 0.000 1.034 163 V CA -1.730 60.571 62.300 0.002 0.000 0.893 163 V CB 2.389 34.182 31.823 -0.050 0.000 0.982 163 V HN 0.596 nan 8.190 nan 0.000 0.452 164 P HA 0.339 nan 4.420 nan 0.000 0.288 164 P C -0.297 177.085 177.300 0.137 0.000 1.363 164 P CA -0.111 63.064 63.100 0.124 0.000 0.837 164 P CB 1.144 32.926 31.700 0.137 0.000 0.981 165 E N 3.214 123.468 120.200 0.092 0.000 2.328 165 E HA -0.253 4.097 4.350 -0.000 0.000 0.233 165 E C 0.368 177.038 176.600 0.117 0.000 1.219 165 E CA 1.275 57.725 56.400 0.084 0.000 0.717 165 E CB -1.496 28.248 29.700 0.073 0.000 1.210 165 E HN 0.678 nan 8.360 nan 0.000 0.381 166 K N -4.572 115.913 120.400 0.141 0.000 3.425 166 K HA -0.196 4.124 4.320 -0.000 0.000 0.296 166 K C 0.397 177.241 176.600 0.406 0.000 0.814 166 K CA 1.034 57.440 56.287 0.199 0.000 1.294 166 K CB -0.914 31.685 32.500 0.165 0.000 1.203 166 K HN 0.350 nan 8.250 nan 0.000 0.558 167 W N -0.342 121.006 121.300 0.079 0.000 2.867 167 W HA -0.068 4.591 4.660 -0.000 0.000 0.349 167 W C -1.212 175.347 176.519 0.067 0.000 0.559 167 W CA 0.597 58.001 57.345 0.097 0.000 1.547 167 W CB -0.779 28.767 29.460 0.143 0.000 1.100 167 W HN -0.063 nan 8.180 nan 0.000 0.621 168 E N 2.070 122.158 120.200 -0.186 0.000 2.427 168 E HA 0.367 4.717 4.350 -0.000 0.000 0.259 168 E C 0.191 176.666 176.600 -0.207 0.000 1.267 168 E CA 0.810 57.058 56.400 -0.253 0.000 1.425 168 E CB -0.374 29.029 29.700 -0.495 0.000 1.482 168 E HN 0.288 nan 8.360 nan 0.000 0.460 169 E N 0.155 120.317 120.200 -0.063 0.000 4.533 169 E HA -0.114 4.236 4.350 -0.000 0.000 0.384 169 E C -0.524 176.088 176.600 0.020 0.000 0.591 169 E CA 0.573 56.959 56.400 -0.023 0.000 1.575 169 E CB -1.367 28.307 29.700 -0.043 0.000 1.915 169 E HN 0.290 nan 8.360 nan 0.000 0.302 170 S N -0.978 114.760 115.700 0.063 0.000 3.749 170 S HA -0.120 4.350 4.470 -0.000 0.000 0.348 170 S C 0.363 175.043 174.600 0.134 0.000 1.045 170 S CA 1.716 59.990 58.200 0.123 0.000 1.051 170 S CB -1.262 61.993 63.200 0.090 0.000 0.898 170 S HN 1.217 nan 8.310 nan 0.000 0.472 171 G N 1.069 109.932 108.800 0.104 0.000 2.403 171 G HA2 0.129 4.089 3.960 -0.000 0.000 0.393 171 G HA3 0.129 4.089 3.960 -0.000 0.000 0.393 171 G C -2.310 172.553 174.900 -0.061 0.000 1.106 171 G CA -0.507 44.653 45.100 0.100 0.000 1.305 171 G HN 0.308 nan 8.290 nan 0.000 0.628 172 P HA 0.002 nan 4.420 nan 0.000 0.259 172 P C 0.172 177.569 177.300 0.162 0.000 1.155 172 P CA 0.971 63.904 63.100 -0.277 0.000 0.759 172 P CB 0.873 32.138 31.700 -0.726 0.000 0.753 173 Q N 3.629 123.566 119.800 0.229 0.000 2.605 173 Q HA 0.749 5.089 4.340 -0.000 0.000 0.296 173 Q C -1.765 174.375 176.000 0.232 0.000 1.056 173 Q CA -1.008 54.943 55.803 0.246 0.000 0.778 173 Q CB 2.175 30.987 28.738 0.124 0.000 1.497 173 Q HN 0.376 nan 8.270 nan 0.000 0.443 174 F N -0.029 119.836 119.950 -0.141 0.000 2.654 174 F HA 0.602 5.129 4.527 0.000 0.000 0.314 174 F C -1.982 173.774 175.800 -0.074 0.000 1.116 174 F CA -1.160 56.763 58.000 -0.128 0.000 1.017 174 F CB 0.997 39.873 39.000 -0.206 0.000 1.285 174 F HN 0.423 nan 8.300 nan 0.000 0.448 175 I N 2.220 122.807 120.570 0.028 0.000 2.783 175 I HA 0.727 4.897 4.170 -0.000 0.000 0.312 175 I C -0.126 176.012 176.117 0.034 0.000 0.988 175 I CA -0.547 60.721 61.300 -0.054 0.000 1.182 175 I CB 1.687 39.686 38.000 -0.002 0.000 1.368 175 I HN 0.855 nan 8.210 nan 0.000 0.511 176 T N 3.549 118.090 114.554 -0.022 0.000 3.802 176 T HA 0.118 4.468 4.350 -0.000 0.000 0.397 176 T C -0.238 174.448 174.700 -0.023 0.000 1.404 176 T CA -0.630 61.489 62.100 0.031 0.000 1.151 176 T CB 0.868 69.809 68.868 0.123 0.000 1.329 176 T HN 0.705 nan 8.240 nan 0.000 0.474 177 N N 1.873 120.567 118.700 -0.009 0.000 2.536 177 N HA 0.031 4.771 4.740 -0.000 0.000 0.286 177 N C 1.004 176.505 175.510 -0.015 0.000 1.577 177 N CA -0.094 52.940 53.050 -0.027 0.000 0.883 177 N CB 0.615 39.089 38.487 -0.022 0.000 1.390 177 N HN 0.615 nan 8.380 nan 0.000 0.491 178 S N 0.134 115.832 115.700 -0.003 0.000 3.079 178 S HA 0.000 4.470 4.470 -0.000 0.000 0.245 178 S C 0.527 175.124 174.600 -0.007 0.000 1.013 178 S CA 0.501 58.706 58.200 0.009 0.000 1.117 178 S CB -0.232 62.990 63.200 0.036 0.000 0.851 178 S HN 0.565 nan 8.310 nan 0.000 0.523 179 E N 0.169 120.359 120.200 -0.018 0.000 3.399 179 E HA -0.138 4.212 4.350 -0.000 0.000 0.309 179 E C -1.447 175.130 176.600 -0.037 0.000 1.182 179 E CA 0.330 56.718 56.400 -0.020 0.000 1.795 179 E CB -1.071 28.622 29.700 -0.012 0.000 1.867 179 E HN 0.440 nan 8.360 nan 0.000 0.577 180 E N 0.693 120.870 120.200 -0.039 0.000 2.167 180 E HA 0.432 4.782 4.350 -0.000 0.000 0.247 180 E C -1.073 175.477 176.600 -0.084 0.000 0.961 180 E CA -0.175 56.194 56.400 -0.052 0.000 0.797 180 E CB 1.271 30.951 29.700 -0.033 0.000 1.182 180 E HN 0.152 nan 8.360 nan 0.000 0.437 181 V N 3.706 123.534 119.914 -0.143 0.000 2.398 181 V HA 0.134 4.253 4.120 -0.000 0.000 0.282 181 V C 1.295 177.227 176.094 -0.269 0.000 1.014 181 V CA -0.610 61.523 62.300 -0.278 0.000 0.838 181 V CB 1.376 32.938 31.823 -0.434 0.000 1.018 181 V HN 0.609 nan 8.190 nan 0.000 0.432 182 R N 3.278 123.658 120.500 -0.200 0.000 2.196 182 R HA -0.207 4.133 4.340 -0.000 0.000 0.259 182 R C 1.061 177.268 176.300 -0.154 0.000 1.154 182 R CA 1.870 57.889 56.100 -0.135 0.000 0.976 182 R CB -0.066 30.186 30.300 -0.080 0.000 0.888 182 R HN 0.528 nan 8.270 nan 0.000 0.453 183 L N 2.098 123.167 121.223 -0.258 0.000 2.530 183 L HA 0.033 4.373 4.340 -0.000 0.000 0.273 183 L C 0.599 177.346 176.870 -0.205 0.000 1.141 183 L CA 0.556 55.264 54.840 -0.221 0.000 0.905 183 L CB 0.776 42.677 42.059 -0.264 0.000 1.202 183 L HN 0.114 nan 8.230 nan 0.000 0.473 184 R N 2.439 122.855 120.500 -0.141 0.000 2.189 184 R HA 0.206 4.546 4.340 -0.000 0.000 0.203 184 R C 0.005 176.204 176.300 -0.169 0.000 1.012 184 R CA 0.807 56.831 56.100 -0.127 0.000 1.015 184 R CB 0.036 30.289 30.300 -0.078 0.000 0.938 184 R HN 0.806 nan 8.270 nan 0.000 0.472 185 S N -1.084 114.493 115.700 -0.205 0.000 2.556 185 S HA 0.434 4.904 4.470 -0.000 0.000 0.280 185 S C -1.228 173.234 174.600 -0.231 0.000 1.141 185 S CA -0.928 57.105 58.200 -0.279 0.000 0.883 185 S CB 1.403 64.520 63.200 -0.137 0.000 1.103 185 S HN 0.177 nan 8.310 nan 0.000 0.453 186 F N 2.487 122.062 119.950 -0.624 0.000 2.539 186 F HA 0.676 5.204 4.527 0.001 0.000 0.318 186 F C -0.491 175.183 175.800 -0.211 0.000 1.135 186 F CA -0.244 57.520 58.000 -0.393 0.000 0.915 186 F CB 1.984 40.548 39.000 -0.726 0.000 1.176 186 F HN 1.007 nan 8.300 nan 0.000 0.440 187 T N 2.847 117.767 114.554 0.610 0.000 2.971 187 T HA 0.457 4.807 4.350 -0.000 0.000 0.304 187 T C -0.850 174.162 174.700 0.521 0.000 1.038 187 T CA -0.419 61.950 62.100 0.449 0.000 1.007 187 T CB 1.777 70.783 68.868 0.231 0.000 1.055 187 T HN 0.485 nan 8.240 nan 0.000 0.451 188 T N 3.658 118.487 114.554 0.458 0.000 2.909 188 T HA 0.688 5.038 4.350 -0.000 0.000 0.286 188 T C -0.434 174.459 174.700 0.323 0.000 1.002 188 T CA -0.414 61.936 62.100 0.416 0.000 1.074 188 T CB 1.284 70.372 68.868 0.368 0.000 0.984 188 T HN 0.841 nan 8.240 nan 0.000 0.495 189 T N 2.359 117.094 114.554 0.302 0.000 3.105 189 T HA 0.456 4.806 4.350 -0.000 0.000 0.321 189 T C -0.385 174.412 174.700 0.162 0.000 1.135 189 T CA -0.555 61.672 62.100 0.213 0.000 1.053 189 T CB 0.944 69.882 68.868 0.118 0.000 1.133 189 T HN 0.406 nan 8.240 nan 0.000 0.463 190 I N 2.391 123.045 120.570 0.139 0.000 2.499 190 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 190 I C -0.215 175.909 176.117 0.012 0.000 0.992 190 I CA -0.447 60.862 61.300 0.016 0.000 1.297 190 I CB 0.878 38.840 38.000 -0.064 0.000 1.410 190 I HN 0.636 nan 8.210 nan 0.000 0.507 191 H N 4.125 123.050 119.070 -0.242 0.000 3.224 191 H HA 0.360 4.916 4.556 0.000 0.000 0.331 191 H C -1.221 173.987 175.328 -0.201 0.000 1.002 191 H CA -0.904 54.990 56.048 -0.256 0.000 1.473 191 H CB 0.891 30.391 29.762 -0.437 0.000 1.830 191 H HN 0.344 nan 8.280 nan 0.000 0.485 192 K N 3.262 123.428 120.400 -0.390 0.000 2.350 192 K HA 0.311 4.631 4.320 -0.000 0.000 0.279 192 K C 0.268 176.688 176.600 -0.301 0.000 1.027 192 K CA -0.359 55.753 56.287 -0.292 0.000 0.969 192 K CB 0.829 33.190 32.500 -0.232 0.000 0.954 192 K HN 0.399 nan 8.250 nan 0.000 0.474 193 V N 0.210 120.050 119.914 -0.123 0.000 3.503 193 V HA 0.068 4.188 4.120 -0.000 0.000 0.300 193 V C 0.179 176.229 176.094 -0.073 0.000 1.099 193 V CA -0.681 61.595 62.300 -0.041 0.000 1.117 193 V CB -0.013 31.816 31.823 0.010 0.000 1.122 193 V HN 0.993 nan 8.190 nan 0.000 0.476 194 N N 0.521 119.203 118.700 -0.030 0.000 2.765 194 N HA 0.003 4.743 4.740 -0.000 0.000 0.254 194 N C -0.142 175.346 175.510 -0.037 0.000 1.094 194 N CA 0.565 53.598 53.050 -0.029 0.000 0.680 194 N CB -1.495 36.971 38.487 -0.035 0.000 0.902 194 N HN 1.620 nan 8.380 nan 0.000 0.557 195 S N 0.000 115.691 115.700 -0.016 0.000 2.498 195 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 195 S CA 0.000 nan 58.200 nan 0.000 1.107 195 S CB 0.000 nan 63.200 nan 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517