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 2ol1_1_C DATA FIRST_RESID 7 DATA SEQUENCE NSPVRFVKET NRAKSPTRQS PGAAGYDLYS AYDYTIPPGE RQLIKTDISM DATA SEQUENCE SMPKFCYGRI APRSGLSLKG IDIGGGVIDE DYRGNIGVIL INNGKCTFNV DATA SEQUENCE NTGDRIAQLI YQRIYYPELE EVQSL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.507 175.510 -0.005 0.000 1.280 7 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 7 N CB 0.000 38.490 38.487 0.005 0.000 1.341 8 S N 2.312 118.007 115.700 -0.009 0.000 2.617 8 S HA 0.683 5.154 4.470 0.000 0.000 0.269 8 S C -2.242 172.343 174.600 -0.025 0.000 1.292 8 S CA -0.775 57.419 58.200 -0.010 0.000 1.010 8 S CB 0.964 64.160 63.200 -0.006 0.000 0.944 8 S HN 0.270 nan 8.310 nan 0.000 0.536 9 P HA 0.265 nan 4.420 nan 0.000 0.272 9 P C -0.969 176.308 177.300 -0.038 0.000 1.223 9 P CA -0.560 62.529 63.100 -0.019 0.000 0.784 9 P CB 0.444 32.148 31.700 0.006 0.000 0.923 10 V N 4.104 123.979 119.914 -0.065 0.000 2.408 10 V HA 0.186 4.306 4.120 0.000 0.000 0.267 10 V C 1.117 177.245 176.094 0.057 0.000 1.047 10 V CA -0.372 61.889 62.300 -0.065 0.000 0.937 10 V CB 0.103 31.793 31.823 -0.222 0.000 0.999 10 V HN 0.483 nan 8.190 nan 0.000 0.472 11 R N 4.885 125.417 120.500 0.054 0.000 2.410 11 R HA 0.617 4.957 4.340 0.000 0.000 0.288 11 R C -0.637 175.757 176.300 0.156 0.000 1.051 11 R CA -0.181 55.954 56.100 0.058 0.000 1.021 11 R CB 1.063 31.358 30.300 -0.009 0.000 1.032 11 R HN 0.703 nan 8.270 nan 0.000 0.481 12 F N -1.290 118.661 119.950 0.001 0.000 2.626 12 F HA 0.680 5.207 4.527 0.001 0.000 0.311 12 F C -1.410 174.399 175.800 0.015 0.000 1.088 12 F CA -1.267 56.742 58.000 0.015 0.000 0.949 12 F CB 1.187 40.206 39.000 0.031 0.000 1.322 12 F HN 0.091 nan 8.300 nan 0.000 0.461 13 V N 2.138 122.132 119.914 0.134 0.000 2.540 13 V HA 0.387 4.507 4.120 0.000 0.000 0.302 13 V C -0.665 175.529 176.094 0.167 0.000 1.035 13 V CA -1.148 61.167 62.300 0.025 0.000 0.873 13 V CB 2.012 33.842 31.823 0.010 0.000 0.992 13 V HN 0.734 nan 8.190 nan 0.000 0.428 14 K N 3.868 124.334 120.400 0.110 0.000 2.284 14 K HA 0.289 4.609 4.320 0.000 0.000 0.287 14 K C 0.559 177.208 176.600 0.082 0.000 1.081 14 K CA -0.367 56.002 56.287 0.138 0.000 0.910 14 K CB 1.088 33.659 32.500 0.119 0.000 1.088 14 K HN 0.561 nan 8.250 nan 0.000 0.478 15 E N 0.841 121.098 120.200 0.095 0.000 2.208 15 E HA -0.076 4.275 4.350 0.000 0.000 0.193 15 E C 0.985 177.629 176.600 0.073 0.000 0.988 15 E CA 0.972 57.417 56.400 0.076 0.000 0.828 15 E CB 0.250 30.003 29.700 0.088 0.000 0.763 15 E HN 0.718 nan 8.360 nan 0.000 0.478 16 T N -0.789 113.813 114.554 0.080 0.000 2.864 16 T HA 0.206 4.557 4.350 0.000 0.000 0.289 16 T C 0.668 175.390 174.700 0.037 0.000 1.082 16 T CA -0.628 61.510 62.100 0.064 0.000 1.009 16 T CB 1.204 70.129 68.868 0.094 0.000 1.234 16 T HN -0.134 nan 8.240 nan 0.000 0.526 17 N N 0.333 119.044 118.700 0.019 0.000 2.573 17 N HA -0.075 4.665 4.740 0.000 0.000 0.187 17 N C 1.268 176.763 175.510 -0.026 0.000 1.107 17 N CA 0.500 53.550 53.050 0.001 0.000 0.918 17 N CB -0.529 37.956 38.487 -0.003 0.000 0.966 17 N HN 0.637 nan 8.380 nan 0.000 0.448 18 R N -0.328 120.139 120.500 -0.055 0.000 2.276 18 R HA 0.282 4.622 4.340 0.000 0.000 0.196 18 R C 0.415 176.654 176.300 -0.101 0.000 0.961 18 R CA 0.332 56.352 56.100 -0.133 0.000 1.024 18 R CB 0.117 30.231 30.300 -0.311 0.000 0.940 18 R HN 0.205 nan 8.270 nan 0.000 0.480 19 A N 1.945 124.751 122.820 -0.024 0.000 2.425 19 A HA 0.183 4.503 4.320 0.000 0.000 0.249 19 A C -0.318 177.287 177.584 0.034 0.000 1.084 19 A CA 0.083 52.141 52.037 0.036 0.000 0.781 19 A CB 0.328 19.388 19.000 0.100 0.000 1.019 19 A HN 0.101 nan 8.150 nan 0.000 0.490 20 K N 1.741 122.165 120.400 0.039 0.000 2.244 20 K HA 0.376 4.696 4.320 0.000 0.000 0.260 20 K C -0.370 176.272 176.600 0.070 0.000 0.951 20 K CA -0.322 55.950 56.287 -0.025 0.000 0.826 20 K CB 1.666 33.998 32.500 -0.280 0.000 1.108 20 K HN 0.680 nan 8.250 nan 0.000 0.433 21 S N 4.205 119.955 115.700 0.083 0.000 2.575 21 S HA 0.032 4.503 4.470 0.000 0.000 0.295 21 S C -2.263 172.353 174.600 0.027 0.000 1.267 21 S CA -0.829 57.406 58.200 0.059 0.000 1.074 21 S CB -0.173 63.160 63.200 0.222 0.000 0.829 21 S HN 0.364 nan 8.310 nan 0.000 0.497 22 P HA 0.116 nan 4.420 nan 0.000 0.265 22 P C -0.181 177.204 177.300 0.142 0.000 1.193 22 P CA -0.093 63.032 63.100 0.042 0.000 0.765 22 P CB 0.321 31.962 31.700 -0.098 0.000 0.823 23 T N 0.965 115.646 114.554 0.212 0.000 2.885 23 T HA 0.508 4.858 4.350 0.000 0.000 0.285 23 T C -0.130 174.587 174.700 0.029 0.000 1.019 23 T CA -1.174 61.021 62.100 0.158 0.000 1.010 23 T CB 1.252 70.236 68.868 0.193 0.000 1.022 23 T HN 0.060 nan 8.240 nan 0.000 0.466 24 R N 2.216 122.690 120.500 -0.044 0.000 2.216 24 R HA 0.188 4.528 4.340 0.000 0.000 0.332 24 R C 1.276 177.518 176.300 -0.097 0.000 1.056 24 R CA -0.195 55.785 56.100 -0.200 0.000 0.901 24 R CB 1.263 31.445 30.300 -0.196 0.000 1.039 24 R HN 0.965 nan 8.270 nan 0.000 0.456 25 Q N 1.879 121.614 119.800 -0.107 0.000 2.084 25 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 25 Q C -0.151 175.821 176.000 -0.048 0.000 0.978 25 Q CA 1.364 57.134 55.803 -0.056 0.000 0.844 25 Q CB 0.379 29.081 28.738 -0.061 0.000 0.898 25 Q HN 0.693 nan 8.270 nan 0.000 0.426 26 S N -2.421 113.237 115.700 -0.070 0.000 2.588 26 S HA 0.358 4.829 4.470 0.000 0.000 0.269 26 S C -2.439 172.122 174.600 -0.065 0.000 1.157 26 S CA -1.050 57.119 58.200 -0.052 0.000 0.824 26 S CB 1.459 64.634 63.200 -0.042 0.000 1.126 26 S HN 0.005 nan 8.310 nan 0.000 0.464 27 P HA 0.080 nan 4.420 nan 0.000 0.221 27 P C 0.998 178.271 177.300 -0.044 0.000 1.145 27 P CA 1.591 64.667 63.100 -0.039 0.000 0.795 27 P CB -0.441 31.247 31.700 -0.020 0.000 0.775 28 G N -1.071 107.702 108.800 -0.045 0.000 3.690 28 G HA2 0.445 4.405 3.960 0.000 0.000 0.283 28 G HA3 0.445 4.405 3.960 0.000 0.000 0.283 28 G C 0.451 175.317 174.900 -0.057 0.000 1.057 28 G CA 0.109 45.184 45.100 -0.043 0.000 0.821 28 G HN 0.422 nan 8.290 nan 0.000 0.526 29 A N -0.047 122.722 122.820 -0.085 0.000 2.406 29 A HA 0.626 4.946 4.320 0.000 0.000 0.243 29 A C 1.811 179.331 177.584 -0.107 0.000 1.082 29 A CA 0.476 52.450 52.037 -0.104 0.000 0.786 29 A CB 0.607 19.521 19.000 -0.143 0.000 1.029 29 A HN 0.811 nan 8.150 nan 0.000 0.495 30 A N 1.048 123.813 122.820 -0.092 0.000 1.969 30 A HA 0.409 4.729 4.320 0.000 0.000 0.218 30 A C 1.328 178.873 177.584 -0.065 0.000 1.169 30 A CA 2.128 54.124 52.037 -0.068 0.000 0.635 30 A CB -0.531 18.432 19.000 -0.060 0.000 0.810 30 A HN 1.931 nan 8.150 nan 0.000 0.445 31 G N -2.850 105.868 108.800 -0.137 0.000 2.791 31 G HA2 0.475 4.436 3.960 0.000 0.000 0.158 31 G HA3 0.475 4.436 3.960 0.000 0.000 0.158 31 G C -1.593 173.061 174.900 -0.410 0.000 1.193 31 G CA -0.408 44.629 45.100 -0.106 0.000 1.032 31 G HN 0.073 nan 8.290 nan 0.000 0.557 32 Y N 1.503 121.750 120.300 -0.089 0.000 2.329 32 Y HA 0.398 4.948 4.550 0.000 0.000 0.328 32 Y C -0.536 175.283 175.900 -0.136 0.000 0.992 32 Y CA -1.094 56.961 58.100 -0.075 0.000 1.151 32 Y CB 1.837 40.274 38.460 -0.038 0.000 1.150 32 Y HN 0.255 nan 8.280 nan 0.000 0.450 33 D N 4.340 124.703 120.400 -0.062 0.000 2.389 33 D HA 0.261 4.901 4.640 0.000 0.000 0.247 33 D C -0.385 175.710 176.300 -0.342 0.000 1.128 33 D CA 0.288 54.145 54.000 -0.238 0.000 0.884 33 D CB 1.427 42.036 40.800 -0.319 0.000 1.194 33 D HN 0.436 nan 8.370 nan 0.000 0.441 34 L N 2.392 123.379 121.223 -0.392 0.000 2.331 34 L HA 0.419 4.760 4.340 0.000 0.000 0.275 34 L C -0.757 175.839 176.870 -0.457 0.000 1.022 34 L CA -0.903 53.767 54.840 -0.283 0.000 0.812 34 L CB 0.879 42.865 42.059 -0.123 0.000 1.257 34 L HN 0.310 nan 8.230 nan 0.000 0.435 35 Y N -0.127 120.181 120.300 0.015 0.000 2.462 35 Y HA 0.289 4.840 4.550 0.000 0.000 0.346 35 Y C 0.411 176.338 175.900 0.045 0.000 0.976 35 Y CA -0.686 57.430 58.100 0.026 0.000 1.044 35 Y CB 2.153 40.622 38.460 0.014 0.000 1.230 35 Y HN 0.468 nan 8.280 nan 0.000 0.455 36 S N 1.076 116.905 115.700 0.215 0.000 2.549 36 S HA 0.355 4.825 4.470 0.000 0.000 0.283 36 S C 0.869 175.552 174.600 0.138 0.000 1.320 36 S CA 0.180 58.504 58.200 0.208 0.000 1.058 36 S CB 0.486 63.837 63.200 0.250 0.000 0.882 36 S HN 0.858 nan 8.310 nan 0.000 0.498 37 A N 4.507 127.384 122.820 0.095 0.000 2.238 37 A HA 0.385 4.705 4.320 0.000 0.000 0.210 37 A C -0.241 176.906 177.584 -0.728 0.000 1.179 37 A CA 0.279 52.159 52.037 -0.262 0.000 0.827 37 A CB -0.013 18.824 19.000 -0.272 0.000 0.856 37 A HN 0.806 nan 8.150 nan 0.000 0.488 38 Y N -1.032 119.348 120.300 0.133 0.000 2.669 38 Y HA 0.443 4.993 4.550 0.000 0.000 0.335 38 Y C -0.877 174.932 175.900 -0.152 0.000 1.116 38 Y CA -1.641 56.414 58.100 -0.075 0.000 1.081 38 Y CB 1.058 39.366 38.460 -0.253 0.000 1.297 38 Y HN 0.008 nan 8.280 nan 0.000 0.484 39 D N 1.010 121.314 120.400 -0.160 0.000 2.233 39 D HA 0.325 4.966 4.640 0.000 0.000 0.240 39 D C -1.325 174.770 176.300 -0.341 0.000 1.074 39 D CA 0.083 54.001 54.000 -0.137 0.000 0.838 39 D CB 1.221 41.977 40.800 -0.072 0.000 1.124 39 D HN 0.367 nan 8.370 nan 0.000 0.475 40 Y N -0.384 119.946 120.300 0.051 0.000 2.576 40 Y HA 0.398 4.948 4.550 0.000 0.000 0.346 40 Y C 0.492 176.399 175.900 0.012 0.000 1.018 40 Y CA -1.001 57.126 58.100 0.044 0.000 1.050 40 Y CB 2.145 40.647 38.460 0.070 0.000 1.280 40 Y HN 0.119 nan 8.280 nan 0.000 0.474 41 T N -0.040 114.628 114.554 0.191 0.000 2.840 41 T HA 0.744 5.095 4.350 0.000 0.000 0.287 41 T C -0.992 173.789 174.700 0.135 0.000 0.991 41 T CA -0.571 61.596 62.100 0.112 0.000 0.964 41 T CB 0.391 69.295 68.868 0.061 0.000 0.954 41 T HN 0.480 nan 8.240 nan 0.000 0.438 42 I N 4.456 125.114 120.570 0.147 0.000 2.359 42 I HA 0.361 4.531 4.170 0.000 0.000 0.284 42 I C -2.484 173.706 176.117 0.121 0.000 1.018 42 I CA -2.714 58.671 61.300 0.142 0.000 1.173 42 I CB 1.647 39.752 38.000 0.176 0.000 1.326 42 I HN 0.344 nan 8.210 nan 0.000 0.462 43 P HA 0.146 nan 4.420 nan 0.000 0.270 43 P C -2.495 174.840 177.300 0.058 0.000 1.223 43 P CA -1.182 61.957 63.100 0.065 0.000 0.785 43 P CB -0.238 31.490 31.700 0.047 0.000 0.923 44 P HA 0.059 nan 4.420 nan 0.000 0.265 44 P C 0.855 178.168 177.300 0.021 0.000 1.193 44 P CA 1.136 64.256 63.100 0.034 0.000 0.765 44 P CB -0.000 31.718 31.700 0.030 0.000 0.823 45 G N 0.795 109.601 108.800 0.010 0.000 2.143 45 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 45 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 45 G C -0.037 174.866 174.900 0.005 0.000 0.991 45 G CA -0.157 44.946 45.100 0.004 0.000 0.689 45 G HN 0.532 nan 8.290 nan 0.000 0.522 46 E N -0.511 119.696 120.200 0.010 0.000 2.359 46 E HA 0.686 5.037 4.350 0.000 0.000 0.266 46 E C 0.476 177.079 176.600 0.006 0.000 0.920 46 E CA -0.791 55.616 56.400 0.012 0.000 0.788 46 E CB 1.667 31.383 29.700 0.026 0.000 1.279 46 E HN 0.692 nan 8.360 nan 0.000 0.438 47 R N -0.012 120.488 120.500 0.001 0.000 2.837 47 R HA 0.684 5.024 4.340 0.000 0.000 0.271 47 R C -0.901 175.392 176.300 -0.012 0.000 0.993 47 R CA -0.987 55.106 56.100 -0.013 0.000 0.931 47 R CB 1.680 31.966 30.300 -0.025 0.000 1.206 47 R HN 0.295 nan 8.270 nan 0.000 0.474 48 Q N 1.609 121.386 119.800 -0.039 0.000 2.289 48 Q HA 0.309 4.649 4.340 0.000 0.000 0.270 48 Q C -1.986 173.939 176.000 -0.126 0.000 1.038 48 Q CA -0.825 54.937 55.803 -0.068 0.000 0.812 48 Q CB 2.027 30.718 28.738 -0.078 0.000 1.300 48 Q HN 0.676 nan 8.270 nan 0.000 0.427 49 L N 5.101 126.263 121.223 -0.102 0.000 2.385 49 L HA 0.409 4.749 4.340 0.000 0.000 0.281 49 L C -1.105 175.641 176.870 -0.208 0.000 1.106 49 L CA 0.225 55.003 54.840 -0.103 0.000 0.856 49 L CB 0.227 42.266 42.059 -0.033 0.000 1.186 49 L HN 0.631 nan 8.230 nan 0.000 0.453 50 I N 5.574 125.995 120.570 -0.249 0.000 2.315 50 I HA 0.254 4.424 4.170 0.000 0.000 0.291 50 I C 0.367 176.485 176.117 0.002 0.000 1.006 50 I CA -0.496 60.596 61.300 -0.347 0.000 1.265 50 I CB 0.923 38.739 38.000 -0.306 0.000 1.387 50 I HN 0.579 nan 8.210 nan 0.000 0.475 51 K N 3.844 124.376 120.400 0.219 0.000 2.249 51 K HA 0.220 4.540 4.320 0.000 0.000 0.280 51 K C 1.116 177.894 176.600 0.296 0.000 1.033 51 K CA -0.142 56.315 56.287 0.283 0.000 0.946 51 K CB 1.293 34.012 32.500 0.366 0.000 1.005 51 K HN 0.695 nan 8.250 nan 0.000 0.469 52 T N -1.963 112.717 114.554 0.209 0.000 3.037 52 T HA 0.008 4.358 4.350 0.000 0.000 0.252 52 T C 0.204 175.006 174.700 0.170 0.000 1.073 52 T CA -0.006 62.197 62.100 0.172 0.000 1.091 52 T CB 0.014 68.957 68.868 0.125 0.000 0.935 52 T HN 0.650 nan 8.240 nan 0.000 0.488 53 D N 0.676 121.197 120.400 0.202 0.000 3.012 53 D HA -0.100 4.540 4.640 0.000 0.000 0.222 53 D C -0.701 175.693 176.300 0.156 0.000 1.167 53 D CA 0.518 54.628 54.000 0.184 0.000 0.854 53 D CB -1.348 39.557 40.800 0.174 0.000 1.107 53 D HN 0.450 nan 8.370 nan 0.000 0.421 54 I N 0.804 121.467 120.570 0.156 0.000 2.378 54 I HA 0.285 4.455 4.170 0.000 0.000 0.291 54 I C 0.737 176.947 176.117 0.155 0.000 0.992 54 I CA -0.513 60.889 61.300 0.169 0.000 1.154 54 I CB 1.732 39.808 38.000 0.128 0.000 1.315 54 I HN -0.009 nan 8.210 nan 0.000 0.448 55 S N 7.361 123.155 115.700 0.156 0.000 2.568 55 S HA 0.922 5.392 4.470 0.000 0.000 0.302 55 S C -0.587 174.104 174.600 0.152 0.000 1.082 55 S CA -0.815 57.448 58.200 0.105 0.000 1.009 55 S CB 2.505 65.718 63.200 0.020 0.000 1.069 55 S HN 0.557 nan 8.310 nan 0.000 0.500 56 M N 0.832 120.507 119.600 0.125 0.000 2.550 56 M HA 0.538 5.018 4.480 0.000 0.000 0.292 56 M C -0.827 175.530 176.300 0.094 0.000 1.221 56 M CA -0.921 54.470 55.300 0.151 0.000 0.873 56 M CB 2.313 35.026 32.600 0.189 0.000 1.727 56 M HN 0.612 nan 8.290 nan 0.000 0.459 57 S N 2.215 117.962 115.700 0.079 0.000 2.485 57 S HA 0.451 4.921 4.470 0.000 0.000 0.312 57 S C 0.085 174.718 174.600 0.055 0.000 1.102 57 S CA -0.814 57.414 58.200 0.047 0.000 1.066 57 S CB -0.211 63.002 63.200 0.021 0.000 1.102 57 S HN 0.638 nan 8.310 nan 0.000 0.519 58 M N 4.570 124.222 119.600 0.086 0.000 2.245 58 M HA 0.249 4.729 4.480 0.000 0.000 0.344 58 M C -2.020 174.308 176.300 0.047 0.000 1.170 58 M CA -2.002 53.366 55.300 0.114 0.000 1.135 58 M CB -0.769 31.937 32.600 0.177 0.000 1.574 58 M HN 0.394 nan 8.290 nan 0.000 0.452 59 P HA 0.148 nan 4.420 nan 0.000 0.272 59 P C -0.692 176.622 177.300 0.022 0.000 1.223 59 P CA -0.092 62.988 63.100 -0.033 0.000 0.784 59 P CB 0.590 32.212 31.700 -0.130 0.000 0.923 60 K N 1.311 121.716 120.400 0.009 0.000 2.355 60 K HA 0.142 4.462 4.320 0.000 0.000 0.270 60 K C -0.007 176.632 176.600 0.065 0.000 1.003 60 K CA -0.075 56.175 56.287 -0.062 0.000 0.957 60 K CB -0.297 32.138 32.500 -0.108 0.000 0.939 60 K HN 0.345 nan 8.250 nan 0.000 0.482 61 F N -1.048 118.971 119.950 0.115 0.000 3.093 61 F HA -0.301 4.226 4.527 0.000 0.000 0.287 61 F C -0.044 175.708 175.800 -0.079 0.000 0.882 61 F CA 0.034 57.997 58.000 -0.061 0.000 1.063 61 F CB -2.083 36.868 39.000 -0.082 0.000 1.097 61 F HN 0.390 nan 8.300 nan 0.000 0.604 62 C N -1.036 118.348 119.300 0.139 0.000 3.154 62 C HA 0.858 5.318 4.460 0.000 0.000 0.312 62 C C -0.097 175.051 174.990 0.264 0.000 1.349 62 C CA -1.187 57.923 59.018 0.154 0.000 1.518 62 C CB 1.870 29.698 27.740 0.147 0.000 1.934 62 C HN 0.373 nan 8.230 nan 0.000 0.462 63 Y N -0.787 119.572 120.300 0.097 0.000 2.576 63 Y HA 0.768 5.318 4.550 0.000 0.000 0.346 63 Y C -0.063 175.868 175.900 0.052 0.000 1.018 63 Y CA -0.995 57.159 58.100 0.090 0.000 1.050 63 Y CB 0.836 39.336 38.460 0.067 0.000 1.280 63 Y HN 0.818 nan 8.280 nan 0.000 0.474 64 G N 3.149 111.920 108.800 -0.048 0.000 2.327 64 G HA2 0.373 4.334 3.960 0.000 0.000 0.302 64 G HA3 0.373 4.334 3.960 0.000 0.000 0.302 64 G C -1.044 173.694 174.900 -0.270 0.000 1.113 64 G CA -0.998 43.925 45.100 -0.295 0.000 0.921 64 G HN 0.796 nan 8.290 nan 0.000 0.425 65 R N 3.714 123.932 120.500 -0.470 0.000 2.221 65 R HA 0.193 4.533 4.340 0.000 0.000 0.327 65 R C -0.080 176.129 176.300 -0.152 0.000 1.033 65 R CA -0.801 55.166 56.100 -0.223 0.000 0.887 65 R CB 0.502 30.646 30.300 -0.260 0.000 1.057 65 R HN 0.277 nan 8.270 nan 0.000 0.455 66 I N 4.498 125.023 120.570 -0.074 0.000 2.406 66 I HA 0.124 4.295 4.170 0.000 0.000 0.293 66 I C 0.497 176.573 176.117 -0.069 0.000 1.101 66 I CA 0.173 61.424 61.300 -0.080 0.000 1.334 66 I CB 0.069 38.033 38.000 -0.061 0.000 1.421 66 I HN 0.583 nan 8.210 nan 0.000 0.513 67 A N 10.195 132.964 122.820 -0.085 0.000 2.337 67 A HA 0.877 5.197 4.320 0.000 0.000 0.331 67 A C -2.496 175.043 177.584 -0.076 0.000 1.137 67 A CA -1.495 50.498 52.037 -0.073 0.000 0.807 67 A CB 1.281 20.234 19.000 -0.078 0.000 1.250 67 A HN 0.441 nan 8.150 nan 0.000 0.468 68 P HA 0.272 nan 4.420 nan 0.000 0.278 68 P C -0.906 176.351 177.300 -0.071 0.000 1.238 68 P CA -0.376 62.680 63.100 -0.073 0.000 0.794 68 P CB 0.673 32.331 31.700 -0.069 0.000 0.955 69 R N 1.237 121.694 120.500 -0.073 0.000 2.349 69 R HA 0.155 4.495 4.340 0.000 0.000 0.299 69 R C 1.672 177.938 176.300 -0.056 0.000 1.027 69 R CA -0.095 55.968 56.100 -0.063 0.000 0.958 69 R CB 0.768 31.031 30.300 -0.061 0.000 1.047 69 R HN 0.597 nan 8.270 nan 0.000 0.468 70 S N 1.776 117.448 115.700 -0.047 0.000 2.423 70 S HA -0.107 4.364 4.470 0.000 0.000 0.231 70 S C 1.879 176.457 174.600 -0.038 0.000 1.014 70 S CA 1.179 59.354 58.200 -0.042 0.000 0.965 70 S CB -0.169 63.011 63.200 -0.034 0.000 0.785 70 S HN 0.742 nan 8.310 nan 0.000 0.495 71 G N 2.086 110.869 108.800 -0.028 0.000 2.446 71 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 71 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 71 G C 1.470 176.356 174.900 -0.024 0.000 1.168 71 G CA 1.066 46.157 45.100 -0.014 0.000 0.771 71 G HN 0.532 nan 8.290 nan 0.000 0.551 72 L N 0.604 121.799 121.223 -0.047 0.000 2.109 72 L HA -0.040 4.300 4.340 0.000 0.000 0.207 72 L C 3.184 179.965 176.870 -0.148 0.000 1.086 72 L CA 1.067 55.839 54.840 -0.114 0.000 0.760 72 L CB -0.408 41.568 42.059 -0.138 0.000 0.910 72 L HN 0.168 nan 8.230 nan 0.000 0.437 73 S N 0.300 115.936 115.700 -0.106 0.000 2.382 73 S HA -0.125 4.346 4.470 0.000 0.000 0.228 73 S C 1.927 176.481 174.600 -0.078 0.000 1.027 73 S CA 1.209 59.352 58.200 -0.095 0.000 0.991 73 S CB -0.268 62.889 63.200 -0.071 0.000 0.823 73 S HN 0.308 nan 8.310 nan 0.000 0.469 74 L N 0.660 121.848 121.223 -0.059 0.000 2.376 74 L HA 0.043 4.383 4.340 0.000 0.000 0.219 74 L C 1.903 178.749 176.870 -0.040 0.000 1.133 74 L CA 0.890 55.705 54.840 -0.041 0.000 0.816 74 L CB -0.251 41.793 42.059 -0.026 0.000 0.933 74 L HN 0.179 nan 8.230 nan 0.000 0.449 75 K N -0.054 120.310 120.400 -0.059 0.000 2.444 75 K HA 0.158 4.478 4.320 0.000 0.000 0.193 75 K C 1.153 177.697 176.600 -0.094 0.000 1.024 75 K CA 0.557 56.811 56.287 -0.055 0.000 1.077 75 K CB 0.391 32.866 32.500 -0.042 0.000 0.833 75 K HN 0.335 nan 8.250 nan 0.000 0.517 76 G N 1.544 110.279 108.800 -0.107 0.000 2.141 76 G HA2 -0.181 3.779 3.960 0.000 0.000 0.231 76 G HA3 -0.181 3.779 3.960 0.000 0.000 0.231 76 G C -0.038 174.763 174.900 -0.164 0.000 0.984 76 G CA -0.447 44.588 45.100 -0.108 0.000 0.660 76 G HN 0.133 nan 8.290 nan 0.000 0.525 77 I N 2.086 122.508 120.570 -0.246 0.000 2.312 77 I HA 0.413 4.583 4.170 0.000 0.000 0.291 77 I C -0.268 175.728 176.117 -0.201 0.000 1.031 77 I CA -0.763 60.349 61.300 -0.314 0.000 1.293 77 I CB 0.729 38.371 38.000 -0.596 0.000 1.403 77 I HN 0.003 nan 8.210 nan 0.000 0.484 78 D N 6.000 126.309 120.400 -0.150 0.000 2.392 78 D HA 0.501 5.142 4.640 0.000 0.000 0.246 78 D C -0.069 176.175 176.300 -0.094 0.000 1.013 78 D CA -0.385 53.552 54.000 -0.105 0.000 0.993 78 D CB 2.735 43.487 40.800 -0.079 0.000 1.219 78 D HN 0.118 nan 8.370 nan 0.000 0.538 79 I N 1.082 121.607 120.570 -0.074 0.000 2.336 79 I HA 0.333 4.503 4.170 0.000 0.000 0.292 79 I C 0.955 177.041 176.117 -0.052 0.000 0.991 79 I CA -0.447 60.814 61.300 -0.065 0.000 1.227 79 I CB 0.758 38.722 38.000 -0.060 0.000 1.366 79 I HN 0.229 nan 8.210 nan 0.000 0.466 80 G N 3.103 111.873 108.800 -0.051 0.000 2.477 80 G HA2 0.552 4.513 3.960 0.000 0.000 0.304 80 G HA3 0.552 4.513 3.960 0.000 0.000 0.304 80 G C 0.550 175.426 174.900 -0.040 0.000 1.175 80 G CA 0.186 45.261 45.100 -0.042 0.000 0.907 80 G HN 0.960 nan 8.290 nan 0.000 0.509 81 G N 0.211 108.990 108.800 -0.036 0.000 2.660 81 G HA2 0.225 4.185 3.960 0.000 0.000 0.321 81 G HA3 0.225 4.185 3.960 0.000 0.000 0.321 81 G C 1.373 176.257 174.900 -0.027 0.000 1.246 81 G CA 1.874 46.952 45.100 -0.038 0.000 1.000 81 G HN 2.658 nan 8.290 nan 0.000 0.550 82 G N -3.236 105.546 108.800 -0.031 0.000 2.163 82 G HA2 0.116 4.076 3.960 0.000 0.000 0.213 82 G HA3 0.116 4.076 3.960 0.000 0.000 0.213 82 G C 0.246 175.174 174.900 0.047 0.000 0.991 82 G CA 0.717 45.812 45.100 -0.008 0.000 0.653 82 G HN 1.841 nan 8.290 nan 0.000 0.518 83 V N 3.197 123.127 119.914 0.027 0.000 2.353 83 V HA 0.438 4.558 4.120 0.000 0.000 0.264 83 V C 0.438 176.548 176.094 0.028 0.000 1.049 83 V CA -0.679 61.669 62.300 0.081 0.000 0.896 83 V CB 1.155 32.931 31.823 -0.077 0.000 1.025 83 V HN 0.268 nan 8.190 nan 0.000 0.475 84 I N 4.204 124.848 120.570 0.123 0.000 2.307 84 I HA 0.324 4.494 4.170 0.000 0.000 0.287 84 I C 0.481 176.690 176.117 0.153 0.000 1.054 84 I CA -0.362 60.962 61.300 0.039 0.000 1.218 84 I CB 0.670 38.693 38.000 0.038 0.000 1.398 84 I HN 0.522 nan 8.210 nan 0.000 0.475 85 D N 5.188 125.645 120.400 0.096 0.000 2.399 85 D HA -0.040 4.600 4.640 0.000 0.000 0.241 85 D C 1.171 177.589 176.300 0.197 0.000 1.133 85 D CA 0.030 54.117 54.000 0.145 0.000 0.890 85 D CB 1.779 42.631 40.800 0.087 0.000 1.201 85 D HN 0.554 nan 8.370 nan 0.000 0.432 86 E N 0.984 121.298 120.200 0.190 0.000 2.130 86 E HA -0.243 4.107 4.350 0.000 0.000 0.196 86 E C 0.741 177.410 176.600 0.116 0.000 0.998 86 E CA 1.347 57.842 56.400 0.158 0.000 0.806 86 E CB 0.218 30.007 29.700 0.148 0.000 0.738 86 E HN 0.451 nan 8.360 nan 0.000 0.459 87 D N -0.979 119.482 120.400 0.101 0.000 2.328 87 D HA -0.117 4.523 4.640 0.000 0.000 0.221 87 D C -0.077 176.294 176.300 0.119 0.000 1.072 87 D CA -0.334 53.710 54.000 0.073 0.000 0.850 87 D CB -0.666 40.150 40.800 0.026 0.000 0.922 87 D HN 0.146 nan 8.370 nan 0.000 0.516 88 Y N 2.120 122.441 120.300 0.034 0.000 2.496 88 Y HA 0.227 4.777 4.550 0.001 0.000 0.334 88 Y C 0.815 176.739 175.900 0.040 0.000 1.080 88 Y CA -0.299 57.822 58.100 0.036 0.000 1.355 88 Y CB 0.682 39.169 38.460 0.045 0.000 1.193 88 Y HN -0.205 nan 8.280 nan 0.000 0.523 89 R N 3.889 124.101 120.500 -0.480 0.000 2.476 89 R HA 0.254 4.594 4.340 0.000 0.000 0.276 89 R C 0.768 176.732 176.300 -0.560 0.000 0.941 89 R CA 0.379 56.250 56.100 -0.382 0.000 1.088 89 R CB 0.134 30.327 30.300 -0.180 0.000 1.216 89 R HN 0.814 nan 8.270 nan 0.000 0.533 90 G N 0.785 108.855 108.800 -1.217 0.000 2.535 90 G HA2 0.132 4.093 3.960 0.000 0.000 0.282 90 G HA3 0.132 4.093 3.960 0.000 0.000 0.282 90 G C -0.401 174.283 174.900 -0.361 0.000 1.350 90 G CA -0.623 44.028 45.100 -0.747 0.000 1.039 90 G HN 0.141 nan 8.290 nan 0.000 0.509 91 N N -0.691 118.023 118.700 0.023 0.000 2.488 91 N HA 0.231 4.972 4.740 0.000 0.000 0.274 91 N C -0.192 175.510 175.510 0.321 0.000 1.111 91 N CA -0.307 52.839 53.050 0.161 0.000 0.974 91 N CB 1.539 40.110 38.487 0.140 0.000 1.089 91 N HN 0.238 nan 8.380 nan 0.000 0.465 92 I N 1.738 122.474 120.570 0.277 0.000 2.517 92 I HA 0.121 4.291 4.170 0.000 0.000 0.285 92 I C 1.120 177.318 176.117 0.135 0.000 1.106 92 I CA -0.032 61.406 61.300 0.230 0.000 1.402 92 I CB 0.456 38.551 38.000 0.158 0.000 1.399 92 I HN 0.522 nan 8.210 nan 0.000 0.535 93 G N 5.487 114.335 108.800 0.080 0.000 2.420 93 G HA2 0.598 4.558 3.960 0.000 0.000 0.331 93 G HA3 0.598 4.558 3.960 0.000 0.000 0.331 93 G C -1.020 173.875 174.900 -0.007 0.000 1.168 93 G CA -0.361 44.763 45.100 0.041 0.000 0.936 93 G HN 0.349 nan 8.290 nan 0.000 0.479 94 V N 2.978 122.879 119.914 -0.022 0.000 2.378 94 V HA 0.298 4.418 4.120 0.000 0.000 0.288 94 V C 0.044 176.097 176.094 -0.069 0.000 1.016 94 V CA -0.558 61.714 62.300 -0.047 0.000 0.840 94 V CB 1.389 33.184 31.823 -0.046 0.000 0.994 94 V HN 0.631 nan 8.190 nan 0.000 0.431 95 I N 6.302 126.833 120.570 -0.064 0.000 2.294 95 I HA 0.240 4.410 4.170 0.000 0.000 0.295 95 I C -0.148 175.926 176.117 -0.072 0.000 1.098 95 I CA 0.074 61.333 61.300 -0.068 0.000 1.277 95 I CB 0.311 38.278 38.000 -0.055 0.000 1.434 95 I HN 0.356 nan 8.210 nan 0.000 0.498 96 L N 7.636 128.810 121.223 -0.081 0.000 2.290 96 L HA 0.456 4.797 4.340 0.000 0.000 0.284 96 L C -0.137 176.690 176.870 -0.071 0.000 1.078 96 L CA -0.408 54.384 54.840 -0.080 0.000 0.815 96 L CB 0.969 42.993 42.059 -0.058 0.000 1.162 96 L HN 0.497 nan 8.230 nan 0.000 0.435 97 I N 3.307 123.826 120.570 -0.086 0.000 2.330 97 I HA 0.172 4.342 4.170 0.000 0.000 0.289 97 I C 0.126 176.186 176.117 -0.094 0.000 1.001 97 I CA -0.425 60.833 61.300 -0.071 0.000 1.193 97 I CB 1.256 39.219 38.000 -0.062 0.000 1.345 97 I HN 0.485 nan 8.210 nan 0.000 0.461 98 N N 5.865 124.527 118.700 -0.063 0.000 2.555 98 N HA 0.104 4.844 4.740 0.000 0.000 0.244 98 N C 0.148 175.630 175.510 -0.047 0.000 1.114 98 N CA 0.098 53.108 53.050 -0.067 0.000 0.963 98 N CB 0.153 38.647 38.487 0.011 0.000 1.276 98 N HN 0.405 nan 8.380 nan 0.000 0.510 99 N N 1.122 119.780 118.700 -0.069 0.000 2.314 99 N HA 0.104 4.844 4.740 0.000 0.000 0.200 99 N C 0.612 176.098 175.510 -0.040 0.000 1.135 99 N CA -0.044 52.977 53.050 -0.047 0.000 0.835 99 N CB 0.498 38.954 38.487 -0.051 0.000 0.989 99 N HN 0.507 nan 8.380 nan 0.000 0.478 100 G N 0.177 108.953 108.800 -0.041 0.000 2.557 100 G HA2 0.153 4.113 3.960 0.000 0.000 0.292 100 G HA3 0.153 4.113 3.960 0.000 0.000 0.292 100 G C 0.894 175.797 174.900 0.005 0.000 1.237 100 G CA -0.261 44.828 45.100 -0.019 0.000 0.978 100 G HN -0.041 nan 8.290 nan 0.000 0.498 101 K N -1.079 119.330 120.400 0.015 0.000 2.379 101 K HA 0.102 4.422 4.320 0.000 0.000 0.194 101 K C 0.868 177.487 176.600 0.031 0.000 1.031 101 K CA 0.154 56.452 56.287 0.019 0.000 1.037 101 K CB -0.427 32.082 32.500 0.015 0.000 0.824 101 K HN 0.551 nan 8.250 nan 0.000 0.516 102 C N -0.554 118.775 119.300 0.048 0.000 2.719 102 C HA 0.584 5.045 4.460 0.000 0.000 0.327 102 C C 0.437 175.482 174.990 0.091 0.000 1.238 102 C CA -0.958 58.097 59.018 0.060 0.000 1.727 102 C CB 1.001 28.777 27.740 0.061 0.000 2.256 102 C HN 0.199 nan 8.230 nan 0.000 0.489 103 T N 2.389 116.993 114.554 0.083 0.000 2.908 103 T HA 0.233 4.583 4.350 0.000 0.000 0.301 103 T C -0.738 174.057 174.700 0.158 0.000 1.019 103 T CA 0.839 63.000 62.100 0.102 0.000 1.152 103 T CB -0.240 68.665 68.868 0.062 0.000 0.966 103 T HN 0.597 nan 8.240 nan 0.000 0.540 104 F N 4.205 124.169 119.950 0.023 0.000 2.427 104 F HA 0.419 4.945 4.527 -0.000 0.000 0.346 104 F C -0.050 175.776 175.800 0.043 0.000 1.120 104 F CA -1.242 56.774 58.000 0.026 0.000 1.033 104 F CB 0.884 39.894 39.000 0.016 0.000 1.126 104 F HN 0.377 nan 8.300 nan 0.000 0.462 105 N N 4.975 123.299 118.700 -0.627 0.000 2.421 105 N HA 0.412 5.152 4.740 0.000 0.000 0.285 105 N C -1.316 173.838 175.510 -0.593 0.000 1.027 105 N CA -0.357 52.438 53.050 -0.424 0.000 0.918 105 N CB 2.294 40.633 38.487 -0.245 0.000 1.152 105 N HN 0.312 nan 8.380 nan 0.000 0.485 106 V N 2.938 122.737 119.914 -0.193 0.000 2.378 106 V HA 0.334 4.455 4.120 0.000 0.000 0.288 106 V C -0.088 176.041 176.094 0.058 0.000 1.016 106 V CA -0.948 61.335 62.300 -0.028 0.000 0.840 106 V CB 1.130 33.069 31.823 0.192 0.000 0.994 106 V HN 0.524 nan 8.190 nan 0.000 0.431 107 N N 2.090 120.802 118.700 0.020 0.000 2.456 107 N HA 0.334 5.074 4.740 0.000 0.000 0.296 107 N C 0.068 175.614 175.510 0.059 0.000 1.102 107 N CA -0.453 52.612 53.050 0.026 0.000 0.924 107 N CB 1.683 40.165 38.487 -0.007 0.000 1.186 107 N HN 0.564 nan 8.380 nan 0.000 0.492 108 T N 0.742 115.313 114.554 0.029 0.000 2.849 108 T HA 0.204 4.555 4.350 0.000 0.000 0.289 108 T C 1.371 176.078 174.700 0.012 0.000 1.010 108 T CA 1.275 63.376 62.100 0.002 0.000 1.161 108 T CB 0.048 68.875 68.868 -0.068 0.000 0.989 108 T HN 0.791 nan 8.240 nan 0.000 0.523 109 G N 3.285 112.110 108.800 0.042 0.000 2.213 109 G HA2 -0.207 3.754 3.960 0.000 0.000 0.236 109 G HA3 -0.207 3.754 3.960 0.000 0.000 0.236 109 G C -0.155 174.850 174.900 0.174 0.000 0.991 109 G CA -0.295 44.830 45.100 0.042 0.000 0.629 109 G HN 0.689 nan 8.290 nan 0.000 0.517 110 D N 0.846 121.350 120.400 0.173 0.000 2.425 110 D HA 0.314 4.955 4.640 0.000 0.000 0.247 110 D C 1.002 177.448 176.300 0.243 0.000 1.147 110 D CA -0.162 53.951 54.000 0.189 0.000 0.879 110 D CB 0.629 41.500 40.800 0.119 0.000 1.179 110 D HN 0.415 nan 8.370 nan 0.000 0.456 111 R N 3.151 123.770 120.500 0.199 0.000 2.449 111 R HA 0.069 4.409 4.340 0.000 0.000 0.296 111 R C 0.743 177.017 176.300 -0.043 0.000 1.047 111 R CA 0.169 56.213 56.100 -0.094 0.000 1.018 111 R CB 0.116 30.347 30.300 -0.114 0.000 0.962 111 R HN 0.644 nan 8.270 nan 0.000 0.428 112 I N 0.387 120.896 120.570 -0.102 0.000 4.471 112 I HA 0.463 4.633 4.170 0.000 0.000 0.326 112 I C 0.131 176.205 176.117 -0.072 0.000 1.300 112 I CA -0.244 61.039 61.300 -0.028 0.000 1.237 112 I CB 0.728 38.736 38.000 0.013 0.000 1.195 112 I HN 0.519 nan 8.210 nan 0.000 0.427 113 A N 1.751 124.495 122.820 -0.127 0.000 2.515 113 A HA 0.628 4.949 4.320 0.000 0.000 0.292 113 A C -1.761 175.733 177.584 -0.149 0.000 1.065 113 A CA -0.651 51.315 52.037 -0.119 0.000 0.641 113 A CB 0.925 19.867 19.000 -0.097 0.000 1.306 113 A HN 0.340 nan 8.150 nan 0.000 0.441 114 Q N 0.485 120.210 119.800 -0.124 0.000 2.330 114 Q HA 0.705 5.046 4.340 0.000 0.000 0.269 114 Q C -1.457 174.473 176.000 -0.118 0.000 1.022 114 Q CA -0.760 54.971 55.803 -0.121 0.000 0.796 114 Q CB 2.021 30.692 28.738 -0.112 0.000 1.271 114 Q HN 0.768 nan 8.270 nan 0.000 0.450 115 L N 4.303 125.456 121.223 -0.117 0.000 2.281 115 L HA 0.468 4.809 4.340 0.000 0.000 0.285 115 L C -1.278 175.460 176.870 -0.220 0.000 1.074 115 L CA -0.203 54.517 54.840 -0.201 0.000 0.817 115 L CB 0.663 42.568 42.059 -0.257 0.000 1.168 115 L HN 0.709 nan 8.230 nan 0.000 0.434 116 I N 5.610 126.015 120.570 -0.275 0.000 2.354 116 I HA 0.195 4.365 4.170 0.000 0.000 0.292 116 I C -0.942 174.963 176.117 -0.354 0.000 0.989 116 I CA -0.667 60.504 61.300 -0.216 0.000 1.188 116 I CB 0.979 38.887 38.000 -0.154 0.000 1.342 116 I HN 0.476 nan 8.210 nan 0.000 0.457 117 Y N 5.392 125.658 120.300 -0.056 0.000 2.613 117 Y HA 0.201 4.751 4.550 0.001 0.000 0.354 117 Y C 0.374 176.189 175.900 -0.142 0.000 1.063 117 Y CA -0.309 57.724 58.100 -0.111 0.000 1.384 117 Y CB 0.024 38.452 38.460 -0.055 0.000 1.199 117 Y HN 0.437 nan 8.280 nan 0.000 0.517 118 Q N 4.107 123.800 119.800 -0.177 0.000 2.278 118 Q HA 0.359 4.699 4.340 0.000 0.000 0.257 118 Q C -0.199 175.765 176.000 -0.060 0.000 0.928 118 Q CA -0.737 54.959 55.803 -0.178 0.000 0.932 118 Q CB 1.502 30.009 28.738 -0.384 0.000 1.221 118 Q HN 0.584 nan 8.270 nan 0.000 0.434 119 R N 2.969 123.445 120.500 -0.039 0.000 2.442 119 R HA 0.367 4.708 4.340 0.000 0.000 0.291 119 R C 0.265 176.501 176.300 -0.107 0.000 1.069 119 R CA 0.146 56.209 56.100 -0.062 0.000 1.022 119 R CB 0.082 30.320 30.300 -0.104 0.000 0.976 119 R HN 0.605 nan 8.270 nan 0.000 0.443 120 I N -1.471 119.015 120.570 -0.139 0.000 3.145 120 I HA 0.514 4.684 4.170 0.000 0.000 0.313 120 I C -1.242 174.668 176.117 -0.345 0.000 1.122 120 I CA -1.380 59.809 61.300 -0.186 0.000 0.987 120 I CB 1.768 39.751 38.000 -0.029 0.000 1.236 120 I HN 0.250 nan 8.210 nan 0.000 0.453 121 Y N 1.354 121.559 120.300 -0.159 0.000 2.487 121 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 121 Y C -1.021 174.799 175.900 -0.133 0.000 1.076 121 Y CA -0.853 57.156 58.100 -0.152 0.000 1.115 121 Y CB 1.719 40.150 38.460 -0.048 0.000 1.235 121 Y HN 0.342 nan 8.280 nan 0.000 0.468 122 Y N 2.929 123.448 120.300 0.365 0.000 2.747 122 Y HA 0.349 4.899 4.550 0.000 0.000 0.362 122 Y C -2.288 173.698 175.900 0.143 0.000 1.026 122 Y CA -3.431 54.807 58.100 0.229 0.000 1.135 122 Y CB -0.281 38.327 38.460 0.247 0.000 1.175 122 Y HN 0.322 nan 8.280 nan 0.000 0.643 123 P HA 0.102 nan 4.420 nan 0.000 0.274 123 P C -0.028 177.327 177.300 0.093 0.000 1.231 123 P CA -0.258 62.898 63.100 0.094 0.000 0.790 123 P CB 1.500 33.220 31.700 0.034 0.000 0.951 124 E N 1.097 121.331 120.200 0.056 0.000 2.373 124 E HA 0.224 4.574 4.350 0.000 0.000 0.267 124 E C -0.221 176.397 176.600 0.029 0.000 1.032 124 E CA -0.318 56.107 56.400 0.041 0.000 0.889 124 E CB 0.485 30.202 29.700 0.028 0.000 0.984 124 E HN 0.358 nan 8.360 nan 0.000 0.425 125 L N 2.100 123.339 121.223 0.026 0.000 2.317 125 L HA 0.351 4.692 4.340 0.000 0.000 0.281 125 L C 0.211 177.088 176.870 0.012 0.000 1.024 125 L CA -0.193 54.658 54.840 0.019 0.000 0.810 125 L CB 1.329 43.401 42.059 0.021 0.000 1.240 125 L HN 0.575 nan 8.230 nan 0.000 0.427 126 E N 2.598 122.803 120.200 0.008 0.000 2.241 126 E HA 0.179 4.529 4.350 0.000 0.000 0.263 126 E C -0.938 175.664 176.600 0.004 0.000 0.882 126 E CA -0.507 55.895 56.400 0.005 0.000 0.769 126 E CB 1.908 31.610 29.700 0.003 0.000 1.185 126 E HN 0.591 nan 8.360 nan 0.000 0.415 127 E N 3.381 123.584 120.200 0.003 0.000 2.344 127 E HA 0.226 4.576 4.350 0.000 0.000 0.270 127 E C -0.534 176.067 176.600 0.002 0.000 1.021 127 E CA -0.411 55.991 56.400 0.003 0.000 0.887 127 E CB 0.928 30.629 29.700 0.002 0.000 0.997 127 E HN 0.350 nan 8.360 nan 0.000 0.429 128 V N 1.292 121.207 119.914 0.001 0.000 3.074 128 V HA 0.247 4.367 4.120 0.000 0.000 0.314 128 V C 0.869 176.964 176.094 0.000 0.000 1.117 128 V CA -0.802 61.499 62.300 0.001 0.000 1.014 128 V CB 1.730 33.553 31.823 -0.000 0.000 1.057 128 V HN 0.863 nan 8.190 nan 0.000 0.438 129 Q N 0.759 120.559 119.800 0.000 0.000 2.137 129 Q HA 0.111 4.451 4.340 0.000 0.000 0.198 129 Q C 0.835 176.835 176.000 0.000 0.000 0.960 129 Q CA 1.424 57.227 55.803 0.000 0.000 0.847 129 Q CB 0.409 29.147 28.738 -0.000 0.000 0.915 129 Q HN 0.926 nan 8.270 nan 0.000 0.448 130 S N -0.636 115.064 115.700 -0.000 0.000 2.546 130 S HA 0.463 4.933 4.470 0.000 0.000 0.272 130 S C -0.666 173.934 174.600 -0.000 0.000 1.140 130 S CA -0.851 57.349 58.200 -0.000 0.000 0.920 130 S CB 0.957 64.157 63.200 -0.000 0.000 1.083 130 S HN 0.279 nan 8.310 nan 0.000 0.476 131 L N 0.000 121.223 121.223 -0.000 0.000 2.949 131 L HA 0.000 4.340 4.340 0.000 0.000 0.249 131 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 131 L CB 0.000 42.059 42.059 0.001 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502