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 2zl4_1_K DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.281 176.300 -0.032 0.000 2.045 20 D CA 0.000 54.003 54.000 0.005 0.000 0.868 20 D CB 0.000 40.832 40.800 0.053 0.000 0.688 21 I N 3.319 123.815 120.570 -0.124 0.000 2.202 21 I HA -0.085 4.085 4.170 -0.000 0.000 0.242 21 I C 1.235 177.236 176.117 -0.194 0.000 1.091 21 I CA 1.482 62.651 61.300 -0.218 0.000 1.368 21 I CB -0.288 37.481 38.000 -0.386 0.000 1.058 21 I HN 0.590 nan 8.210 nan 0.000 0.410 22 Y N 0.008 120.310 120.300 0.003 0.000 2.333 22 Y HA -0.138 4.412 4.550 -0.000 0.000 0.290 22 Y C 2.744 178.659 175.900 0.025 0.000 1.144 22 Y CA 1.355 59.462 58.100 0.011 0.000 1.228 22 Y CB -1.016 37.452 38.460 0.014 0.000 0.985 22 Y HN 0.129 nan 8.280 nan 0.000 0.542 23 S N -0.775 115.014 115.700 0.148 0.000 2.414 23 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 23 S C 2.127 176.778 174.600 0.086 0.000 1.022 23 S CA 0.299 58.564 58.200 0.109 0.000 0.958 23 S CB -0.033 63.210 63.200 0.072 0.000 0.797 23 S HN 0.299 nan 8.310 nan 0.000 0.493 24 R N 1.300 121.828 120.500 0.047 0.000 2.083 24 R HA 0.005 4.345 4.340 -0.000 0.000 0.237 24 R C 2.118 178.442 176.300 0.039 0.000 1.137 24 R CA 1.176 57.292 56.100 0.027 0.000 0.951 24 R CB -0.955 29.338 30.300 -0.013 0.000 0.851 24 R HN 0.407 nan 8.270 nan 0.000 0.434 25 L N 0.503 121.750 121.223 0.039 0.000 2.141 25 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 25 L C 2.432 179.355 176.870 0.088 0.000 1.094 25 L CA 0.396 55.265 54.840 0.047 0.000 0.763 25 L CB -0.403 41.679 42.059 0.038 0.000 0.908 25 L HN 0.136 nan 8.230 nan 0.000 0.437 26 L N 0.144 121.441 121.223 0.122 0.000 2.083 26 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 26 L C 2.528 179.481 176.870 0.139 0.000 1.083 26 L CA 1.722 56.657 54.840 0.158 0.000 0.752 26 L CB -0.606 41.578 42.059 0.208 0.000 0.899 26 L HN 0.101 nan 8.230 nan 0.000 0.433 27 K N -0.345 120.126 120.400 0.117 0.000 2.211 27 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 27 K C 1.026 177.659 176.600 0.055 0.000 1.047 27 K CA 1.460 57.800 56.287 0.088 0.000 0.935 27 K CB -0.391 32.151 32.500 0.070 0.000 0.728 27 K HN 0.437 nan 8.250 nan 0.000 0.452 28 D N -0.108 120.326 120.400 0.057 0.000 2.340 28 D HA 0.082 4.722 4.640 -0.000 0.000 0.217 28 D C -0.377 175.960 176.300 0.061 0.000 1.081 28 D CA -0.029 54.000 54.000 0.048 0.000 0.842 28 D CB 0.251 41.077 40.800 0.043 0.000 0.934 28 D HN 0.062 nan 8.370 nan 0.000 0.511 29 R N -0.124 120.416 120.500 0.066 0.000 3.418 29 R HA -0.154 4.186 4.340 -0.000 0.000 0.274 29 R C -0.706 175.664 176.300 0.118 0.000 1.108 29 R CA 0.328 56.471 56.100 0.072 0.000 0.741 29 R CB -2.342 27.984 30.300 0.043 0.000 1.223 29 R HN 0.296 nan 8.270 nan 0.000 0.434 30 I N 0.994 121.646 120.570 0.138 0.000 2.355 30 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 30 I C 0.239 176.472 176.117 0.192 0.000 0.999 30 I CA -0.965 60.451 61.300 0.193 0.000 1.163 30 I CB 1.928 40.009 38.000 0.135 0.000 1.316 30 I HN -0.178 nan 8.210 nan 0.000 0.454 31 V N 7.572 127.623 119.914 0.228 0.000 2.435 31 V HA 0.413 4.533 4.120 -0.000 0.000 0.290 31 V C -0.023 176.205 176.094 0.224 0.000 1.030 31 V CA -0.586 61.827 62.300 0.188 0.000 0.881 31 V CB 2.064 33.976 31.823 0.148 0.000 0.983 31 V HN 0.483 nan 8.190 nan 0.000 0.445 32 L N 5.565 126.884 121.223 0.161 0.000 2.277 32 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 32 L C -0.409 176.509 176.870 0.081 0.000 1.028 32 L CA -0.257 54.674 54.840 0.152 0.000 0.835 32 L CB 1.394 43.533 42.059 0.132 0.000 1.215 32 L HN 0.485 nan 8.230 nan 0.000 0.425 33 L N 3.541 124.825 121.223 0.103 0.000 2.259 33 L HA 0.384 4.723 4.340 -0.000 0.000 0.288 33 L C -0.134 176.771 176.870 0.058 0.000 1.051 33 L CA 0.211 55.089 54.840 0.063 0.000 0.824 33 L CB 1.199 43.300 42.059 0.070 0.000 1.206 33 L HN 0.551 nan 8.230 nan 0.000 0.429 34 S N 3.113 118.828 115.700 0.025 0.000 2.526 34 S HA 0.894 5.364 4.470 -0.000 0.000 0.293 34 S C -0.011 174.597 174.600 0.014 0.000 1.092 34 S CA 0.406 58.623 58.200 0.028 0.000 0.980 34 S CB 1.582 64.795 63.200 0.022 0.000 1.048 34 S HN 1.135 nan 8.310 nan 0.000 0.483 35 G N 3.413 112.227 108.800 0.023 0.000 2.681 35 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.220 35 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.220 35 G C -0.892 174.019 174.900 0.018 0.000 1.353 35 G CA -0.592 44.519 45.100 0.018 0.000 0.872 35 G HN 0.737 nan 8.290 nan 0.000 0.557 36 E N -0.391 119.818 120.200 0.015 0.000 2.415 36 E HA 0.279 4.629 4.350 -0.000 0.000 0.262 36 E C 0.438 177.047 176.600 0.014 0.000 1.038 36 E CA 0.238 56.647 56.400 0.015 0.000 0.921 36 E CB 0.807 30.515 29.700 0.014 0.000 0.950 36 E HN 0.414 nan 8.360 nan 0.000 0.438 37 I N 3.553 124.132 120.570 0.016 0.000 2.321 37 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 37 I C 0.134 176.258 176.117 0.012 0.000 0.998 37 I CA -0.364 60.946 61.300 0.017 0.000 1.227 37 I CB 0.718 38.732 38.000 0.023 0.000 1.368 37 I HN 0.495 nan 8.210 nan 0.000 0.466 38 N N 2.678 121.383 118.700 0.010 0.000 3.039 38 N HA 0.275 5.015 4.740 -0.000 0.000 0.257 38 N C -0.130 175.383 175.510 0.006 0.000 1.497 38 N CA -0.751 52.303 53.050 0.006 0.000 0.861 38 N CB 0.478 38.967 38.487 0.003 0.000 1.479 38 N HN 0.179 nan 8.380 nan 0.000 0.547 39 D N -0.433 119.968 120.400 0.003 0.000 2.149 39 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 39 D C 1.530 177.832 176.300 0.002 0.000 0.990 39 D CA 1.730 55.731 54.000 0.002 0.000 0.839 39 D CB -0.312 40.487 40.800 -0.001 0.000 0.948 39 D HN 0.515 nan 8.370 nan 0.000 0.460 40 S N -0.252 115.448 115.700 0.000 0.000 2.348 40 S HA -0.133 4.337 4.470 -0.000 0.000 0.221 40 S C 2.158 176.757 174.600 -0.002 0.000 1.033 40 S CA 1.319 59.518 58.200 -0.002 0.000 1.010 40 S CB -0.393 62.804 63.200 -0.005 0.000 0.891 40 S HN 0.068 nan 8.310 nan 0.000 0.442 41 V N 2.454 122.367 119.914 -0.001 0.000 2.295 41 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 41 V C 3.009 179.109 176.094 0.010 0.000 1.049 41 V CA 1.810 64.110 62.300 -0.000 0.000 1.024 41 V CB -1.536 30.288 31.823 0.002 0.000 0.648 41 V HN 0.652 nan 8.190 nan 0.000 0.447 42 A N -0.428 122.402 122.820 0.016 0.000 1.883 42 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 42 A C 2.584 180.182 177.584 0.025 0.000 1.186 42 A CA 2.427 54.480 52.037 0.026 0.000 0.624 42 A CB -0.947 18.068 19.000 0.026 0.000 0.822 42 A HN 0.511 nan 8.150 nan 0.000 0.444 43 S N -0.630 115.079 115.700 0.015 0.000 2.370 43 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 43 S C 2.337 176.949 174.600 0.019 0.000 1.033 43 S CA 2.123 60.331 58.200 0.014 0.000 1.011 43 S CB -0.546 62.657 63.200 0.006 0.000 0.852 43 S HN 0.681 nan 8.310 nan 0.000 0.457 44 S N 0.662 116.369 115.700 0.012 0.000 2.359 44 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 44 S C 1.875 176.492 174.600 0.029 0.000 1.035 44 S CA 1.476 59.681 58.200 0.009 0.000 1.018 44 S CB -0.539 62.656 63.200 -0.009 0.000 0.876 44 S HN 0.546 nan 8.310 nan 0.000 0.448 45 I N 1.586 122.178 120.570 0.036 0.000 2.202 45 I HA -0.072 4.098 4.170 -0.000 0.000 0.242 45 I C 2.479 178.639 176.117 0.071 0.000 1.091 45 I CA 0.932 62.266 61.300 0.056 0.000 1.368 45 I CB -1.707 36.328 38.000 0.059 0.000 1.058 45 I HN 0.207 nan 8.210 nan 0.000 0.410 46 V N 1.591 121.543 119.914 0.063 0.000 2.392 46 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 46 V C 2.857 179.003 176.094 0.086 0.000 1.059 46 V CA 1.830 64.173 62.300 0.071 0.000 1.051 46 V CB -1.162 30.691 31.823 0.050 0.000 0.658 46 V HN 0.460 nan 8.190 nan 0.000 0.455 47 A N -0.896 121.967 122.820 0.073 0.000 1.898 47 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 47 A C 2.190 179.853 177.584 0.132 0.000 1.181 47 A CA 1.795 53.881 52.037 0.082 0.000 0.620 47 A CB -0.449 18.576 19.000 0.041 0.000 0.819 47 A HN 0.607 nan 8.150 nan 0.000 0.442 48 Q N -0.493 119.383 119.800 0.126 0.000 2.119 48 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 48 Q C 2.075 178.194 176.000 0.200 0.000 0.972 48 Q CA 1.281 57.196 55.803 0.186 0.000 0.847 48 Q CB -0.290 28.532 28.738 0.140 0.000 0.903 48 Q HN 0.681 nan 8.270 nan 0.000 0.433 49 L N 0.140 121.449 121.223 0.142 0.000 2.027 49 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 49 L C 2.304 179.242 176.870 0.113 0.000 1.074 49 L CA 0.957 55.866 54.840 0.115 0.000 0.745 49 L CB -0.431 41.690 42.059 0.103 0.000 0.898 49 L HN 0.250 nan 8.230 nan 0.000 0.433 50 L N -1.166 120.140 121.223 0.139 0.000 2.042 50 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 50 L C 2.605 179.565 176.870 0.150 0.000 1.076 50 L CA 1.244 56.166 54.840 0.137 0.000 0.749 50 L CB -0.594 41.556 42.059 0.151 0.000 0.893 50 L HN 0.196 nan 8.230 nan 0.000 0.432 51 F N 0.805 120.779 119.950 0.041 0.000 2.102 51 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 51 F C 2.182 178.000 175.800 0.030 0.000 1.105 51 F CA 1.488 59.508 58.000 0.033 0.000 1.239 51 F CB -0.384 38.636 39.000 0.034 0.000 0.991 51 F HN -0.122 nan 8.300 nan 0.000 0.474 52 L N 0.107 121.224 121.223 -0.178 0.000 2.042 52 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 52 L C 2.548 179.292 176.870 -0.210 0.000 1.076 52 L CA 2.004 56.677 54.840 -0.279 0.000 0.749 52 L CB -0.918 41.095 42.059 -0.076 0.000 0.893 52 L HN 0.270 nan 8.230 nan 0.000 0.432 53 E N 0.426 120.564 120.200 -0.103 0.000 2.150 53 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 53 E C 2.201 178.741 176.600 -0.099 0.000 0.985 53 E CA 1.052 57.403 56.400 -0.082 0.000 0.814 53 E CB 0.073 29.744 29.700 -0.047 0.000 0.752 53 E HN 0.460 nan 8.360 nan 0.000 0.466 54 A N 1.360 124.118 122.820 -0.104 0.000 1.902 54 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 54 A C 1.992 179.491 177.584 -0.143 0.000 1.181 54 A CA 1.385 53.375 52.037 -0.078 0.000 0.623 54 A CB -0.373 18.632 19.000 0.009 0.000 0.818 54 A HN 0.210 nan 8.150 nan 0.000 0.443 55 E N -0.381 119.639 120.200 -0.300 0.000 2.106 55 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 55 E C -0.209 176.293 176.600 -0.162 0.000 0.984 55 E CA 1.051 57.279 56.400 -0.286 0.000 0.806 55 E CB 0.035 29.444 29.700 -0.485 0.000 0.750 55 E HN 0.596 nan 8.360 nan 0.000 0.458 56 D N -1.341 118.972 120.400 -0.144 0.000 2.251 56 D HA 0.031 4.671 4.640 -0.000 0.000 0.210 56 D C -2.377 173.876 176.300 -0.079 0.000 1.304 56 D CA -1.031 52.915 54.000 -0.091 0.000 0.912 56 D CB 1.310 42.064 40.800 -0.078 0.000 1.553 56 D HN -0.196 nan 8.370 nan 0.000 0.526 57 P HA -0.040 nan 4.420 nan 0.000 0.234 57 P C 0.676 177.945 177.300 -0.051 0.000 1.167 57 P CA 0.672 63.734 63.100 -0.063 0.000 0.763 57 P CB 0.831 32.492 31.700 -0.064 0.000 0.835 58 E N 0.111 120.285 120.200 -0.043 0.000 2.256 58 E HA 0.102 4.452 4.350 -0.000 0.000 0.198 58 E C 0.640 177.225 176.600 -0.024 0.000 0.908 58 E CA 0.275 56.655 56.400 -0.032 0.000 0.915 58 E CB -0.081 29.603 29.700 -0.027 0.000 0.890 58 E HN 0.324 nan 8.360 nan 0.000 0.484 59 K N 2.335 122.720 120.400 -0.024 0.000 2.489 59 K HA 0.007 4.327 4.320 -0.000 0.000 0.278 59 K C -0.206 176.390 176.600 -0.006 0.000 1.000 59 K CA -0.011 56.268 56.287 -0.013 0.000 1.012 59 K CB 0.319 32.809 32.500 -0.016 0.000 0.903 59 K HN -0.053 nan 8.250 nan 0.000 0.485 60 D N 1.694 122.099 120.400 0.009 0.000 2.390 60 D HA 0.098 4.738 4.640 -0.000 0.000 0.236 60 D C 0.067 176.384 176.300 0.029 0.000 1.189 60 D CA 0.393 54.405 54.000 0.020 0.000 0.887 60 D CB 0.503 41.324 40.800 0.036 0.000 1.198 60 D HN 0.252 nan 8.370 nan 0.000 0.444 61 I N -0.178 120.414 120.570 0.036 0.000 2.569 61 I HA 0.444 4.614 4.170 -0.000 0.000 0.296 61 I C 0.510 176.668 176.117 0.068 0.000 1.028 61 I CA -0.903 60.429 61.300 0.054 0.000 1.082 61 I CB 2.318 40.346 38.000 0.047 0.000 1.264 61 I HN 0.250 nan 8.210 nan 0.000 0.429 62 G N 5.450 114.316 108.800 0.110 0.000 2.468 62 G HA2 0.542 4.502 3.960 -0.000 0.000 0.315 62 G HA3 0.542 4.502 3.960 -0.000 0.000 0.315 62 G C -1.265 173.708 174.900 0.122 0.000 1.203 62 G CA -0.324 44.839 45.100 0.105 0.000 0.962 62 G HN 0.363 nan 8.290 nan 0.000 0.476 63 L N 3.790 125.013 121.223 -0.001 0.000 2.272 63 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 63 L C -1.039 175.800 176.870 -0.052 0.000 1.045 63 L CA -1.438 53.429 54.840 0.045 0.000 0.842 63 L CB -0.216 41.865 42.059 0.036 0.000 1.224 63 L HN 0.455 nan 8.230 nan 0.000 0.430 64 Y N 5.454 125.799 120.300 0.076 0.000 2.359 64 Y HA 0.427 4.977 4.550 -0.000 0.000 0.334 64 Y C 0.273 176.211 175.900 0.063 0.000 1.058 64 Y CA 0.047 58.192 58.100 0.075 0.000 1.244 64 Y CB 0.701 39.208 38.460 0.078 0.000 1.187 64 Y HN 0.410 nan 8.280 nan 0.000 0.510 65 I N 3.827 124.473 120.570 0.127 0.000 2.410 65 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 65 I C -0.482 175.692 176.117 0.093 0.000 1.009 65 I CA -0.633 60.724 61.300 0.095 0.000 1.111 65 I CB 1.396 39.425 38.000 0.049 0.000 1.262 65 I HN 0.531 nan 8.210 nan 0.000 0.443 66 N N 4.446 123.199 118.700 0.089 0.000 2.750 66 N HA 0.271 5.011 4.740 -0.000 0.000 0.253 66 N C -1.514 174.029 175.510 0.055 0.000 1.408 66 N CA -0.082 53.013 53.050 0.075 0.000 0.780 66 N CB 1.179 39.717 38.487 0.086 0.000 1.191 66 N HN 0.545 nan 8.380 nan 0.000 0.511 67 S N 1.612 117.338 115.700 0.044 0.000 2.548 67 S HA 0.645 5.115 4.470 -0.000 0.000 0.286 67 S C -2.331 172.281 174.600 0.019 0.000 1.098 67 S CA -1.398 56.821 58.200 0.032 0.000 0.930 67 S CB 1.681 64.900 63.200 0.032 0.000 1.070 67 S HN 0.304 nan 8.310 nan 0.000 0.480 68 P HA 0.312 nan 4.420 nan 0.000 0.261 68 P C 0.776 178.068 177.300 -0.014 0.000 1.268 68 P CA 0.629 63.733 63.100 0.007 0.000 0.833 68 P CB 0.025 31.741 31.700 0.026 0.000 1.231 69 G N -1.089 107.709 108.800 -0.004 0.000 2.384 69 G HA2 0.324 4.284 3.960 -0.000 0.000 0.204 69 G HA3 0.324 4.284 3.960 -0.000 0.000 0.204 69 G C -0.343 174.565 174.900 0.012 0.000 1.237 69 G CA -0.276 44.820 45.100 -0.006 0.000 1.060 69 G HN 0.570 nan 8.290 nan 0.000 0.514 70 G N -2.767 106.043 108.800 0.016 0.000 2.350 70 G HA2 0.526 4.486 3.960 -0.000 0.000 0.276 70 G HA3 0.526 4.486 3.960 -0.000 0.000 0.276 70 G C -0.410 174.492 174.900 0.004 0.000 1.313 70 G CA 0.556 45.665 45.100 0.015 0.000 0.903 70 G HN 1.883 nan 8.290 nan 0.000 0.490 71 V N 1.656 121.569 119.914 -0.001 0.000 2.644 71 V HA 0.061 4.181 4.120 -0.000 0.000 0.305 71 V C 2.002 178.079 176.094 -0.028 0.000 1.053 71 V CA 0.814 63.107 62.300 -0.012 0.000 1.186 71 V CB 0.538 32.357 31.823 -0.008 0.000 0.895 71 V HN 0.589 nan 8.190 nan 0.000 0.490 72 I N 3.742 124.283 120.570 -0.049 0.000 2.252 72 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 72 I C 2.562 178.636 176.117 -0.072 0.000 1.102 72 I CA 1.856 63.101 61.300 -0.091 0.000 1.385 72 I CB -0.503 37.430 38.000 -0.112 0.000 1.064 72 I HN 0.932 nan 8.210 nan 0.000 0.414 73 T N -2.284 112.246 114.554 -0.040 0.000 2.915 73 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 73 T C 1.919 176.619 174.700 -0.001 0.000 1.071 73 T CA 1.369 63.457 62.100 -0.020 0.000 1.132 73 T CB -0.335 68.523 68.868 -0.017 0.000 0.878 73 T HN 0.206 nan 8.240 nan 0.000 0.479 74 S N 1.487 117.186 115.700 -0.002 0.000 2.371 74 S HA 0.122 4.592 4.470 -0.000 0.000 0.224 74 S C 2.428 177.049 174.600 0.034 0.000 1.029 74 S CA 0.894 59.102 58.200 0.013 0.000 0.978 74 S CB -0.998 62.207 63.200 0.008 0.000 0.833 74 S HN 0.741 nan 8.310 nan 0.000 0.466 75 G N 1.819 110.635 108.800 0.027 0.000 2.408 75 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.217 75 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.217 75 G C 1.304 176.289 174.900 0.142 0.000 1.150 75 G CA 0.391 45.532 45.100 0.067 0.000 0.776 75 G HN 0.420 nan 8.290 nan 0.000 0.542 76 L N 1.642 122.925 121.223 0.101 0.000 2.131 76 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 76 L C 3.257 180.227 176.870 0.167 0.000 1.092 76 L CA 1.441 56.403 54.840 0.203 0.000 0.759 76 L CB -0.356 41.768 42.059 0.109 0.000 0.903 76 L HN 0.449 nan 8.230 nan 0.000 0.435 77 S N -0.282 115.470 115.700 0.085 0.000 2.406 77 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 77 S C 1.882 176.519 174.600 0.062 0.000 1.020 77 S CA 0.559 58.781 58.200 0.037 0.000 0.965 77 S CB -0.438 62.770 63.200 0.012 0.000 0.798 77 S HN 0.348 nan 8.310 nan 0.000 0.488 78 I N 0.448 121.085 120.570 0.112 0.000 2.202 78 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 78 I C 2.611 178.835 176.117 0.177 0.000 1.091 78 I CA 1.779 63.156 61.300 0.128 0.000 1.368 78 I CB -0.495 37.586 38.000 0.135 0.000 1.058 78 I HN 0.348 nan 8.210 nan 0.000 0.410 79 Y N 1.935 122.298 120.300 0.106 0.000 2.242 79 Y HA -0.264 4.286 4.550 -0.000 0.000 0.291 79 Y C 2.030 177.980 175.900 0.083 0.000 1.137 79 Y CA 1.526 59.691 58.100 0.108 0.000 1.181 79 Y CB -0.564 38.024 38.460 0.214 0.000 0.989 79 Y HN 0.163 nan 8.280 nan 0.000 0.527 80 D N -0.521 119.760 120.400 -0.199 0.000 2.144 80 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 80 D C 2.085 178.320 176.300 -0.108 0.000 0.978 80 D CA 1.964 55.777 54.000 -0.312 0.000 0.833 80 D CB -0.323 40.349 40.800 -0.214 0.000 0.961 80 D HN 0.400 nan 8.370 nan 0.000 0.470 81 T N 0.445 114.991 114.554 -0.013 0.000 2.867 81 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 81 T C 2.071 176.844 174.700 0.121 0.000 1.057 81 T CA 0.672 62.830 62.100 0.097 0.000 1.136 81 T CB -0.069 68.851 68.868 0.087 0.000 0.874 81 T HN 0.146 nan 8.240 nan 0.000 0.466 82 M N 1.322 120.968 119.600 0.077 0.000 2.159 82 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 82 M C 1.960 178.291 176.300 0.051 0.000 1.063 82 M CA 1.269 56.613 55.300 0.075 0.000 1.110 82 M CB -0.282 32.378 32.600 0.100 0.000 1.374 82 M HN 0.136 nan 8.290 nan 0.000 0.411 83 N N -0.546 118.166 118.700 0.019 0.000 2.395 83 N HA -0.031 4.709 4.740 -0.000 0.000 0.175 83 N C 1.460 177.011 175.510 0.068 0.000 1.029 83 N CA 0.723 53.779 53.050 0.008 0.000 0.897 83 N CB -0.212 38.235 38.487 -0.067 0.000 0.991 83 N HN 0.200 nan 8.380 nan 0.000 0.441 84 F N 3.232 123.138 119.950 -0.073 0.000 2.026 84 F HA -0.012 4.515 4.527 -0.000 0.000 0.296 84 F C 1.219 177.001 175.800 -0.031 0.000 1.133 84 F CA 0.470 58.440 58.000 -0.051 0.000 1.188 84 F CB -0.690 38.283 39.000 -0.045 0.000 0.968 84 F HN -0.134 nan 8.300 nan 0.000 0.476 85 I N -0.309 120.243 120.570 -0.030 0.000 2.948 85 I HA -0.027 4.143 4.170 -0.000 0.000 0.290 85 I C 1.745 177.789 176.117 -0.122 0.000 1.226 85 I CA -0.216 61.003 61.300 -0.135 0.000 1.413 85 I CB 0.365 38.354 38.000 -0.018 0.000 1.352 85 I HN 0.223 nan 8.210 nan 0.000 0.597 86 R N 3.051 123.470 120.500 -0.136 0.000 2.075 86 R HA 0.110 4.450 4.340 -0.000 0.000 0.232 86 R C -1.387 174.878 176.300 -0.059 0.000 1.126 86 R CA 0.308 56.349 56.100 -0.099 0.000 0.963 86 R CB -1.222 29.018 30.300 -0.100 0.000 0.858 86 R HN 0.609 nan 8.270 nan 0.000 0.435 87 P HA -0.039 nan 4.420 nan 0.000 0.267 87 P C -1.107 176.184 177.300 -0.016 0.000 1.200 87 P CA 0.394 63.477 63.100 -0.029 0.000 0.772 87 P CB 0.366 32.050 31.700 -0.026 0.000 0.855 88 D N 0.918 121.312 120.400 -0.010 0.000 2.350 88 D HA 0.133 4.773 4.640 -0.000 0.000 0.249 88 D C -0.382 175.919 176.300 0.002 0.000 1.119 88 D CA 0.239 54.235 54.000 -0.007 0.000 0.886 88 D CB 0.779 41.576 40.800 -0.006 0.000 1.195 88 D HN -0.034 nan 8.370 nan 0.000 0.437 89 V N 2.318 122.232 119.914 0.000 0.000 2.304 89 V HA 0.120 4.240 4.120 -0.000 0.000 0.278 89 V C 0.480 176.562 176.094 -0.018 0.000 1.018 89 V CA -0.648 61.656 62.300 0.007 0.000 0.814 89 V CB 1.283 33.119 31.823 0.023 0.000 1.021 89 V HN 0.425 nan 8.190 nan 0.000 0.440 90 S N 4.104 119.794 115.700 -0.016 0.000 2.565 90 S HA 0.540 5.010 4.470 -0.000 0.000 0.274 90 S C 0.365 174.918 174.600 -0.077 0.000 1.309 90 S CA -0.273 57.896 58.200 -0.051 0.000 1.043 90 S CB 0.773 63.997 63.200 0.041 0.000 0.939 90 S HN 0.937 nan 8.310 nan 0.000 0.504 91 T N 2.273 116.750 114.554 -0.129 0.000 2.823 91 T HA 0.714 5.064 4.350 -0.000 0.000 0.279 91 T C -0.695 173.934 174.700 -0.118 0.000 0.998 91 T CA -0.745 61.280 62.100 -0.125 0.000 0.994 91 T CB 0.747 69.553 68.868 -0.104 0.000 0.960 91 T HN 0.360 nan 8.240 nan 0.000 0.448 92 I N 2.447 122.905 120.570 -0.187 0.000 2.476 92 I HA 0.311 4.481 4.170 -0.000 0.000 0.281 92 I C 0.131 176.213 176.117 -0.059 0.000 1.040 92 I CA -0.674 60.534 61.300 -0.154 0.000 1.094 92 I CB 1.365 39.045 38.000 -0.534 0.000 1.219 92 I HN 0.910 nan 8.210 nan 0.000 0.450 93 C N 8.709 128.019 119.300 0.017 0.000 2.482 93 C HA 0.717 5.177 4.460 -0.000 0.000 0.378 93 C C 0.338 175.378 174.990 0.084 0.000 1.284 93 C CA -0.488 58.557 59.018 0.046 0.000 1.826 93 C CB -1.371 26.387 27.740 0.031 0.000 2.473 93 C HN 0.722 nan 8.230 nan 0.000 0.562 94 I N 5.363 126.000 120.570 0.111 0.000 2.466 94 I HA 0.751 4.921 4.170 -0.000 0.000 0.289 94 I C 0.572 176.748 176.117 0.098 0.000 1.026 94 I CA 0.229 61.603 61.300 0.125 0.000 1.078 94 I CB 1.551 39.658 38.000 0.178 0.000 1.249 94 I HN 0.943 nan 8.210 nan 0.000 0.429 95 G N 5.352 114.205 108.800 0.088 0.000 5.356 95 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.309 95 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.309 95 G C -0.041 174.899 174.900 0.066 0.000 1.451 95 G CA 0.699 45.843 45.100 0.074 0.000 0.978 95 G HN 1.257 nan 8.290 nan 0.000 0.771 96 Q N -0.844 118.992 119.800 0.060 0.000 2.522 96 Q HA 0.700 5.040 4.340 -0.000 0.000 0.285 96 Q C -1.176 174.846 176.000 0.036 0.000 0.982 96 Q CA -0.316 55.517 55.803 0.050 0.000 0.805 96 Q CB 1.695 30.467 28.738 0.057 0.000 1.457 96 Q HN 1.992 nan 8.270 nan 0.000 0.394 97 A N 1.036 123.865 122.820 0.015 0.000 2.702 97 A HA 0.783 5.103 4.320 -0.000 0.000 0.305 97 A C -1.005 176.556 177.584 -0.039 0.000 1.213 97 A CA -0.023 52.013 52.037 -0.001 0.000 0.745 97 A CB 0.783 19.782 19.000 -0.001 0.000 1.161 97 A HN 0.857 nan 8.150 nan 0.000 0.445 98 A N 1.837 124.624 122.820 -0.056 0.000 2.304 98 A HA 0.895 5.215 4.320 -0.000 0.000 0.323 98 A C 0.964 178.437 177.584 -0.185 0.000 1.195 98 A CA 0.478 52.429 52.037 -0.142 0.000 0.826 98 A CB 0.373 19.295 19.000 -0.131 0.000 1.184 98 A HN 2.771 nan 8.150 nan 0.000 0.496 99 A N 1.996 124.642 122.820 -0.291 0.000 5.295 99 A HA -0.326 3.994 4.320 -0.000 0.000 0.313 99 A C 1.662 179.203 177.584 -0.072 0.000 1.912 99 A CA 2.319 54.177 52.037 -0.298 0.000 0.714 99 A CB -1.789 16.916 19.000 -0.492 0.000 1.319 99 A HN 2.015 nan 8.150 nan 0.000 0.375 100 M N 0.754 120.329 119.600 -0.042 0.000 2.255 100 M HA -0.055 4.425 4.480 -0.000 0.000 0.259 100 M C 1.831 178.179 176.300 0.081 0.000 1.071 100 M CA 2.901 58.206 55.300 0.008 0.000 1.074 100 M CB -1.303 31.284 32.600 -0.022 0.000 1.384 100 M HN 1.137 nan 8.290 nan 0.000 0.415 101 G N -1.452 107.366 108.800 0.030 0.000 2.421 101 G HA2 0.054 4.014 3.960 -0.000 0.000 0.217 101 G HA3 0.054 4.014 3.960 -0.000 0.000 0.217 101 G C 1.486 176.406 174.900 0.034 0.000 1.143 101 G CA 0.733 45.855 45.100 0.037 0.000 0.784 101 G HN 0.647 nan 8.290 nan 0.000 0.541 102 A N 0.361 123.192 122.820 0.018 0.000 1.930 102 A HA 0.217 4.537 4.320 -0.000 0.000 0.215 102 A C 2.050 179.651 177.584 0.028 0.000 1.176 102 A CA 1.112 53.151 52.037 0.003 0.000 0.632 102 A CB -0.458 18.523 19.000 -0.031 0.000 0.819 102 A HN 0.335 nan 8.150 nan 0.000 0.445 103 F N 0.965 120.865 119.950 -0.083 0.000 2.046 103 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 103 F C 1.895 177.615 175.800 -0.133 0.000 1.123 103 F CA 2.004 59.937 58.000 -0.112 0.000 1.199 103 F CB -0.322 38.609 39.000 -0.114 0.000 0.972 103 F HN 0.137 nan 8.300 nan 0.000 0.474 104 L N -0.268 120.999 121.223 0.075 0.000 2.131 104 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 104 L C 2.379 179.200 176.870 -0.082 0.000 1.092 104 L CA 0.790 55.627 54.840 -0.006 0.000 0.759 104 L CB -0.778 41.348 42.059 0.111 0.000 0.903 104 L HN 0.338 nan 8.230 nan 0.000 0.435 105 L N 0.134 121.315 121.223 -0.070 0.000 2.027 105 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 105 L C 2.751 179.543 176.870 -0.131 0.000 1.074 105 L CA 2.264 57.057 54.840 -0.078 0.000 0.745 105 L CB -0.691 41.338 42.059 -0.050 0.000 0.898 105 L HN 0.321 nan 8.230 nan 0.000 0.433 106 S N -2.268 113.329 115.700 -0.172 0.000 2.507 106 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 106 S C 1.848 176.295 174.600 -0.255 0.000 0.988 106 S CA 0.908 58.988 58.200 -0.199 0.000 0.944 106 S CB -1.523 61.554 63.200 -0.205 0.000 0.762 106 S HN 0.558 nan 8.310 nan 0.000 0.526 107 C N 1.719 120.838 119.300 -0.302 0.000 2.618 107 C HA 0.404 4.864 4.460 -0.000 0.000 0.264 107 C C 1.893 176.840 174.990 -0.072 0.000 1.334 107 C CA -0.713 58.162 59.018 -0.239 0.000 1.731 107 C CB -1.751 25.805 27.740 -0.307 0.000 1.852 107 C HN 0.735 nan 8.230 nan 0.000 0.566 108 G N 0.478 109.220 108.800 -0.097 0.000 2.699 108 G HA2 0.406 4.366 3.960 -0.000 0.000 0.246 108 G HA3 0.406 4.366 3.960 -0.000 0.000 0.246 108 G C 0.196 175.044 174.900 -0.087 0.000 1.219 108 G CA 0.227 45.278 45.100 -0.082 0.000 0.866 108 G HN 0.642 nan 8.290 nan 0.000 0.572 109 A N 0.911 123.683 122.820 -0.079 0.000 2.548 109 A HA 0.300 4.620 4.320 -0.000 0.000 0.247 109 A C 0.834 178.350 177.584 -0.113 0.000 1.067 109 A CA -0.039 51.954 52.037 -0.073 0.000 0.757 109 A CB 0.111 19.077 19.000 -0.057 0.000 0.996 109 A HN 0.486 nan 8.150 nan 0.000 0.504 110 K N 1.599 121.947 120.400 -0.088 0.000 2.491 110 K HA 0.173 4.493 4.320 -0.000 0.000 0.279 110 K C 1.346 177.880 176.600 -0.109 0.000 1.026 110 K CA 1.367 57.595 56.287 -0.098 0.000 1.070 110 K CB 0.056 32.518 32.500 -0.065 0.000 0.887 110 K HN 1.632 nan 8.250 nan 0.000 0.481 111 G N 3.023 111.734 108.800 -0.147 0.000 2.195 111 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.246 111 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.246 111 G C 0.392 175.136 174.900 -0.260 0.000 0.984 111 G CA 0.209 45.227 45.100 -0.137 0.000 0.633 111 G HN 0.549 nan 8.290 nan 0.000 0.525 112 K N 0.176 120.341 120.400 -0.391 0.000 2.758 112 K HA 0.267 4.587 4.320 -0.000 0.000 0.208 112 K C 0.352 176.374 176.600 -0.963 0.000 1.091 112 K CA -0.405 55.476 56.287 -0.677 0.000 1.059 112 K CB 0.745 33.107 32.500 -0.231 0.000 0.801 112 K HN 0.227 nan 8.250 nan 0.000 0.470 113 R N 0.889 120.855 120.500 -0.890 0.000 2.246 113 R HA 0.374 4.714 4.340 -0.000 0.000 0.332 113 R C -0.817 175.096 176.300 -0.645 0.000 0.974 113 R CA -0.346 55.404 56.100 -0.583 0.000 0.837 113 R CB 0.509 30.628 30.300 -0.302 0.000 1.145 113 R HN -0.077 nan 8.270 nan 0.000 0.467 114 F N -0.143 119.767 119.950 -0.066 0.000 2.661 114 F HA 0.652 5.179 4.527 -0.000 0.000 0.347 114 F C 0.499 176.267 175.800 -0.053 0.000 1.086 114 F CA -1.089 56.878 58.000 -0.056 0.000 1.016 114 F CB 1.846 40.808 39.000 -0.062 0.000 1.368 114 F HN 0.287 nan 8.300 nan 0.000 0.505 115 S N 0.156 115.979 115.700 0.205 0.000 2.556 115 S HA 0.566 5.036 4.470 -0.000 0.000 0.280 115 S C -1.493 173.149 174.600 0.070 0.000 1.141 115 S CA -0.768 57.490 58.200 0.098 0.000 0.883 115 S CB 0.615 63.849 63.200 0.056 0.000 1.103 115 S HN 0.593 nan 8.310 nan 0.000 0.453 116 L N 4.914 126.174 121.223 0.062 0.000 2.436 116 L HA 0.359 4.699 4.340 -0.000 0.000 0.265 116 L C -0.937 175.930 176.870 -0.006 0.000 1.168 116 L CA -1.888 52.978 54.840 0.045 0.000 0.815 116 L CB 0.602 42.710 42.059 0.082 0.000 1.109 116 L HN 0.616 nan 8.230 nan 0.000 0.462 117 P HA -0.213 nan 4.420 nan 0.000 0.217 117 P C 0.750 177.801 177.300 -0.415 0.000 1.148 117 P CA 1.676 64.624 63.100 -0.253 0.000 0.828 117 P CB 0.070 31.570 31.700 -0.334 0.000 0.783 118 H N -1.283 117.799 119.070 0.021 0.000 2.505 118 H HA 0.314 4.870 4.556 -0.000 0.000 0.286 118 H C 0.497 175.836 175.328 0.019 0.000 1.072 118 H CA -0.148 55.910 56.048 0.016 0.000 1.141 118 H CB 0.215 29.985 29.762 0.012 0.000 1.550 118 H HN 0.120 nan 8.280 nan 0.000 0.547 119 S N 1.649 117.391 115.700 0.070 0.000 2.603 119 S HA 0.334 4.804 4.470 -0.000 0.000 0.268 119 S C 0.741 175.367 174.600 0.043 0.000 1.317 119 S CA -0.668 57.570 58.200 0.063 0.000 1.012 119 S CB 1.017 64.249 63.200 0.053 0.000 0.926 119 S HN 0.521 nan 8.310 nan 0.000 0.539 120 R N 0.243 120.772 120.500 0.048 0.000 2.480 120 R HA 0.712 5.052 4.340 -0.000 0.000 0.306 120 R C -1.616 174.704 176.300 0.034 0.000 0.958 120 R CA -0.559 55.569 56.100 0.047 0.000 0.861 120 R CB 0.248 30.596 30.300 0.080 0.000 1.171 120 R HN 0.327 nan 8.270 nan 0.000 0.445 121 I N 3.303 123.870 120.570 -0.005 0.000 2.460 121 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 121 I C -0.183 175.866 176.117 -0.113 0.000 0.989 121 I CA -0.689 60.582 61.300 -0.048 0.000 1.173 121 I CB 1.876 39.842 38.000 -0.056 0.000 1.338 121 I HN 0.660 nan 8.210 nan 0.000 0.456 122 M N 7.524 127.019 119.600 -0.175 0.000 2.371 122 M HA 0.582 5.062 4.480 -0.000 0.000 0.287 122 M C -1.921 174.217 176.300 -0.271 0.000 1.149 122 M CA -0.537 54.564 55.300 -0.331 0.000 0.929 122 M CB 2.243 34.452 32.600 -0.651 0.000 1.683 122 M HN 0.597 nan 8.290 nan 0.000 0.470 123 I N 1.823 122.281 120.570 -0.187 0.000 2.689 123 I HA 0.786 4.956 4.170 -0.000 0.000 0.299 123 I C -1.263 174.843 176.117 -0.019 0.000 1.059 123 I CA -0.543 60.697 61.300 -0.099 0.000 1.055 123 I CB 2.585 40.597 38.000 0.020 0.000 1.243 123 I HN 0.911 nan 8.210 nan 0.000 0.425 124 H N 2.172 121.221 119.070 -0.036 0.000 3.003 124 H HA 0.351 4.907 4.556 -0.000 0.000 0.327 124 H C -1.718 173.587 175.328 -0.038 0.000 1.353 124 H CA -1.188 54.836 56.048 -0.040 0.000 1.142 124 H CB 1.360 31.087 29.762 -0.058 0.000 1.864 124 H HN 0.829 nan 8.280 nan 0.000 0.529 125 Q N 0.766 120.601 119.800 0.057 0.000 2.535 125 Q HA 0.387 4.727 4.340 -0.000 0.000 0.228 125 Q C -2.479 173.454 176.000 -0.112 0.000 1.062 125 Q CA -1.610 54.178 55.803 -0.025 0.000 0.967 125 Q CB 0.082 28.787 28.738 -0.056 0.000 1.273 125 Q HN 0.343 nan 8.270 nan 0.000 0.554 126 P HA 0.050 nan 4.420 nan 0.000 0.270 126 P C -1.313 175.900 177.300 -0.145 0.000 1.227 126 P CA -0.166 62.878 63.100 -0.093 0.000 0.788 126 P CB 0.393 32.052 31.700 -0.068 0.000 0.926 127 L N 0.864 122.014 121.223 -0.122 0.000 2.401 127 L HA 0.845 5.185 4.340 -0.000 0.000 0.266 127 L C 0.097 176.929 176.870 -0.064 0.000 0.991 127 L CA 0.099 54.871 54.840 -0.114 0.000 0.818 127 L CB 1.815 43.795 42.059 -0.132 0.000 1.321 127 L HN 0.627 nan 8.230 nan 0.000 0.413 128 G N 1.388 110.157 108.800 -0.052 0.000 2.634 128 G HA2 0.686 4.646 3.960 -0.000 0.000 0.309 128 G HA3 0.686 4.646 3.960 -0.000 0.000 0.309 128 G C -1.414 173.469 174.900 -0.029 0.000 1.299 128 G CA -0.163 44.916 45.100 -0.036 0.000 0.798 128 G HN 0.917 nan 8.290 nan 0.000 0.490 129 G N -1.601 107.185 108.800 -0.023 0.000 2.733 129 G HA2 0.856 4.816 3.960 -0.000 0.000 0.297 129 G HA3 0.856 4.816 3.960 -0.000 0.000 0.297 129 G C -1.118 173.773 174.900 -0.016 0.000 1.422 129 G CA 0.479 45.567 45.100 -0.018 0.000 0.942 129 G HN 1.759 nan 8.290 nan 0.000 0.510 130 A N 0.628 123.440 122.820 -0.014 0.000 2.515 130 A HA 0.923 5.243 4.320 -0.000 0.000 0.298 130 A C -0.810 176.768 177.584 -0.010 0.000 1.059 130 A CA -0.605 51.424 52.037 -0.013 0.000 0.698 130 A CB 2.312 21.304 19.000 -0.013 0.000 1.289 130 A HN 0.916 nan 8.150 nan 0.000 0.404 131 Q N 0.803 120.598 119.800 -0.009 0.000 2.352 131 Q HA 0.555 4.895 4.340 -0.000 0.000 0.270 131 Q C -0.306 175.690 176.000 -0.007 0.000 1.006 131 Q CA 0.225 56.024 55.803 -0.008 0.000 0.880 131 Q CB 2.046 30.780 28.738 -0.007 0.000 1.392 131 Q HN 2.471 nan 8.270 nan 0.000 0.401 132 G N 1.841 110.638 108.800 -0.006 0.000 2.270 132 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.268 132 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.268 132 G C -1.342 173.555 174.900 -0.006 0.000 1.312 132 G CA -0.866 44.231 45.100 -0.006 0.000 1.050 132 G HN 0.565 nan 8.290 nan 0.000 0.474 133 Q N 0.003 119.800 119.800 -0.005 0.000 2.432 133 Q HA 0.448 4.788 4.340 -0.000 0.000 0.264 133 Q C 1.796 177.793 176.000 -0.006 0.000 1.035 133 Q CA 0.243 56.043 55.803 -0.005 0.000 0.908 133 Q CB 1.156 29.892 28.738 -0.005 0.000 1.280 133 Q HN 1.122 nan 8.270 nan 0.000 0.455 134 A N 1.784 124.601 122.820 -0.005 0.000 1.948 134 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 134 A C 2.120 179.700 177.584 -0.006 0.000 1.177 134 A CA 2.137 54.170 52.037 -0.006 0.000 0.636 134 A CB -0.481 18.516 19.000 -0.005 0.000 0.815 134 A HN 0.735 nan 8.150 nan 0.000 0.449 135 S N 0.205 115.902 115.700 -0.006 0.000 2.383 135 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 135 S C 1.511 176.107 174.600 -0.006 0.000 1.030 135 S CA 1.454 59.651 58.200 -0.006 0.000 1.002 135 S CB -0.382 62.815 63.200 -0.005 0.000 0.829 135 S HN 0.660 nan 8.310 nan 0.000 0.467 136 D N 1.128 121.524 120.400 -0.007 0.000 2.162 136 D HA 0.074 4.714 4.640 -0.000 0.000 0.203 136 D C 1.878 178.173 176.300 -0.008 0.000 0.967 136 D CA 0.658 54.654 54.000 -0.007 0.000 0.840 136 D CB -0.223 40.573 40.800 -0.007 0.000 0.972 136 D HN 0.365 nan 8.370 nan 0.000 0.482 137 I N 1.306 121.871 120.570 -0.008 0.000 2.286 137 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 137 I C 2.572 178.683 176.117 -0.010 0.000 1.115 137 I CA 0.985 62.279 61.300 -0.010 0.000 1.392 137 I CB -0.178 37.816 38.000 -0.009 0.000 1.065 137 I HN -0.002 nan 8.210 nan 0.000 0.418 138 E N 1.785 121.979 120.200 -0.009 0.000 2.047 138 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 138 E C 2.355 178.949 176.600 -0.010 0.000 0.987 138 E CA 1.287 57.682 56.400 -0.009 0.000 0.799 138 E CB -0.030 29.666 29.700 -0.008 0.000 0.752 138 E HN 0.443 nan 8.360 nan 0.000 0.449 139 I N 0.950 121.514 120.570 -0.009 0.000 2.163 139 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 139 I C 2.434 178.544 176.117 -0.011 0.000 1.085 139 I CA 1.103 62.397 61.300 -0.009 0.000 1.347 139 I CB -0.196 37.799 38.000 -0.008 0.000 1.044 139 I HN 0.239 nan 8.210 nan 0.000 0.408 140 I N -0.341 120.222 120.570 -0.012 0.000 2.315 140 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 140 I C 2.750 178.857 176.117 -0.016 0.000 1.117 140 I CA 1.185 62.477 61.300 -0.014 0.000 1.404 140 I CB -0.319 37.673 38.000 -0.014 0.000 1.071 140 I HN 0.225 nan 8.210 nan 0.000 0.419 141 S N 1.231 116.922 115.700 -0.015 0.000 2.348 141 S HA -0.190 4.280 4.470 -0.000 0.000 0.221 141 S C 1.929 176.520 174.600 -0.016 0.000 1.033 141 S CA 1.673 59.863 58.200 -0.017 0.000 1.010 141 S CB -0.275 62.916 63.200 -0.015 0.000 0.891 141 S HN 0.409 nan 8.310 nan 0.000 0.442 142 N N 1.153 119.844 118.700 -0.014 0.000 2.104 142 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 142 N C 1.785 177.287 175.510 -0.014 0.000 1.024 142 N CA 1.560 54.602 53.050 -0.012 0.000 0.853 142 N CB -0.664 37.817 38.487 -0.010 0.000 1.008 142 N HN 0.574 nan 8.380 nan 0.000 0.424 143 E N 1.356 121.547 120.200 -0.014 0.000 2.051 143 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 143 E C 1.870 178.458 176.600 -0.021 0.000 0.991 143 E CA 0.679 57.069 56.400 -0.016 0.000 0.799 143 E CB -0.461 29.230 29.700 -0.016 0.000 0.748 143 E HN 0.271 nan 8.360 nan 0.000 0.449 144 I N -0.075 120.481 120.570 -0.023 0.000 2.394 144 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 144 I C 1.955 178.054 176.117 -0.030 0.000 1.136 144 I CA 1.088 62.370 61.300 -0.030 0.000 1.425 144 I CB -0.062 37.919 38.000 -0.032 0.000 1.079 144 I HN 0.200 nan 8.210 nan 0.000 0.425 145 L N 0.042 121.250 121.223 -0.024 0.000 2.156 145 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 145 L C 2.677 179.536 176.870 -0.018 0.000 1.095 145 L CA 1.195 56.022 54.840 -0.022 0.000 0.770 145 L CB -0.661 41.388 42.059 -0.018 0.000 0.914 145 L HN 0.250 nan 8.230 nan 0.000 0.439 146 R N 0.784 121.274 120.500 -0.016 0.000 2.092 146 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 146 R C 2.212 178.503 176.300 -0.014 0.000 1.119 146 R CA 1.266 57.359 56.100 -0.011 0.000 0.970 146 R CB -0.166 30.128 30.300 -0.009 0.000 0.864 146 R HN 0.327 nan 8.270 nan 0.000 0.440 147 L N 0.843 122.051 121.223 -0.025 0.000 2.141 147 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 147 L C 2.742 179.585 176.870 -0.046 0.000 1.094 147 L CA 1.338 56.154 54.840 -0.040 0.000 0.763 147 L CB -0.398 41.629 42.059 -0.052 0.000 0.908 147 L HN 0.269 nan 8.230 nan 0.000 0.437 148 K N 0.433 120.811 120.400 -0.037 0.000 2.025 148 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 148 K C 2.065 178.657 176.600 -0.014 0.000 1.049 148 K CA 1.465 57.733 56.287 -0.031 0.000 0.933 148 K CB -0.316 32.167 32.500 -0.029 0.000 0.714 148 K HN 0.269 nan 8.250 nan 0.000 0.438 149 G N 1.766 110.561 108.800 -0.008 0.000 2.418 149 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 149 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 149 G C 1.421 176.332 174.900 0.018 0.000 1.158 149 G CA 0.846 45.949 45.100 0.005 0.000 0.771 149 G HN 0.298 nan 8.290 nan 0.000 0.545 150 L N 0.443 121.676 121.223 0.016 0.000 1.989 150 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 150 L C 2.770 179.677 176.870 0.062 0.000 1.071 150 L CA 2.345 57.208 54.840 0.039 0.000 0.749 150 L CB -0.487 41.588 42.059 0.027 0.000 0.890 150 L HN 0.329 nan 8.230 nan 0.000 0.431 151 M N -0.907 118.700 119.600 0.010 0.000 2.086 151 M HA -0.238 4.242 4.480 -0.000 0.000 0.261 151 M C 1.885 178.261 176.300 0.125 0.000 1.067 151 M CA 1.938 57.252 55.300 0.024 0.000 1.116 151 M CB -0.321 32.206 32.600 -0.122 0.000 1.348 151 M HN 0.364 nan 8.290 nan 0.000 0.407 152 N N 0.212 118.952 118.700 0.066 0.000 2.223 152 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 152 N C 1.816 177.366 175.510 0.067 0.000 1.016 152 N CA 1.582 54.671 53.050 0.065 0.000 0.863 152 N CB -0.531 37.974 38.487 0.032 0.000 0.983 152 N HN 0.415 nan 8.380 nan 0.000 0.429 153 S N 0.914 116.654 115.700 0.067 0.000 2.343 153 S HA 0.005 4.475 4.470 -0.000 0.000 0.219 153 S C 1.980 176.620 174.600 0.068 0.000 1.033 153 S CA 0.741 58.977 58.200 0.059 0.000 1.014 153 S CB -0.238 62.998 63.200 0.060 0.000 0.915 153 S HN 0.232 nan 8.310 nan 0.000 0.435 154 I N 1.050 121.688 120.570 0.113 0.000 2.361 154 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 154 I C 2.231 178.336 176.117 -0.020 0.000 1.133 154 I CA 0.546 61.887 61.300 0.067 0.000 1.413 154 I CB -0.335 37.740 38.000 0.125 0.000 1.073 154 I HN 0.301 nan 8.210 nan 0.000 0.424 155 L N 1.016 122.277 121.223 0.064 0.000 2.083 155 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 155 L C 2.652 179.528 176.870 0.009 0.000 1.083 155 L CA 2.043 56.901 54.840 0.031 0.000 0.752 155 L CB -1.018 41.119 42.059 0.130 0.000 0.899 155 L HN 0.202 nan 8.230 nan 0.000 0.433 156 A N -1.549 121.280 122.820 0.015 0.000 1.898 156 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 156 A C 2.275 179.840 177.584 -0.031 0.000 1.181 156 A CA 1.639 53.669 52.037 -0.012 0.000 0.620 156 A CB -0.562 18.435 19.000 -0.005 0.000 0.819 156 A HN 0.544 nan 8.150 nan 0.000 0.442 157 Q N -0.212 119.574 119.800 -0.023 0.000 2.020 157 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 157 Q C 1.629 177.599 176.000 -0.050 0.000 0.982 157 Q CA 1.948 57.735 55.803 -0.028 0.000 0.838 157 Q CB -0.227 28.506 28.738 -0.009 0.000 0.899 157 Q HN 0.648 nan 8.270 nan 0.000 0.423 158 N N 0.086 118.739 118.700 -0.079 0.000 2.289 158 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 158 N C 1.775 177.238 175.510 -0.079 0.000 1.016 158 N CA 1.602 54.590 53.050 -0.103 0.000 0.872 158 N CB -0.165 38.211 38.487 -0.184 0.000 0.973 158 N HN 0.362 nan 8.380 nan 0.000 0.433 159 S N -2.214 113.447 115.700 -0.064 0.000 2.468 159 S HA 0.343 4.813 4.470 -0.000 0.000 0.226 159 S C 1.577 176.120 174.600 -0.094 0.000 1.051 159 S CA 0.801 58.963 58.200 -0.063 0.000 0.943 159 S CB 0.613 63.787 63.200 -0.044 0.000 0.810 159 S HN 0.363 nan 8.310 nan 0.000 0.509 160 G N 0.508 109.252 108.800 -0.094 0.000 2.253 160 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.209 160 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.209 160 G C 0.088 174.918 174.900 -0.116 0.000 0.997 160 G CA -0.073 44.971 45.100 -0.092 0.000 0.640 160 G HN 0.462 nan 8.290 nan 0.000 0.496 161 Q N 1.326 121.021 119.800 -0.175 0.000 2.614 161 Q HA 0.448 4.788 4.340 -0.000 0.000 0.244 161 Q C 1.074 177.009 176.000 -0.109 0.000 1.097 161 Q CA 0.853 56.536 55.803 -0.199 0.000 0.986 161 Q CB 0.677 29.223 28.738 -0.319 0.000 1.308 161 Q HN 0.900 nan 8.270 nan 0.000 0.546 162 S N -0.105 115.541 115.700 -0.090 0.000 2.646 162 S HA 0.203 4.673 4.470 -0.000 0.000 0.276 162 S C 1.166 175.743 174.600 -0.038 0.000 1.222 162 S CA -0.873 57.295 58.200 -0.053 0.000 1.014 162 S CB 0.770 63.943 63.200 -0.044 0.000 0.991 162 S HN 0.548 nan 8.310 nan 0.000 0.533 163 L N 1.094 122.303 121.223 -0.022 0.000 2.013 163 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 163 L C 2.309 179.171 176.870 -0.013 0.000 1.073 163 L CA 2.225 57.059 54.840 -0.010 0.000 0.753 163 L CB -1.733 40.323 42.059 -0.006 0.000 0.890 163 L HN 0.822 nan 8.230 nan 0.000 0.432 164 E N -0.982 119.207 120.200 -0.018 0.000 2.110 164 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 164 E C 2.163 178.747 176.600 -0.027 0.000 0.988 164 E CA 0.660 57.048 56.400 -0.020 0.000 0.804 164 E CB -0.206 29.483 29.700 -0.019 0.000 0.745 164 E HN 0.389 nan 8.360 nan 0.000 0.458 165 Q N 0.092 119.873 119.800 -0.031 0.000 2.020 165 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 165 Q C 2.150 178.137 176.000 -0.022 0.000 0.982 165 Q CA 0.993 56.776 55.803 -0.033 0.000 0.838 165 Q CB -0.231 28.476 28.738 -0.052 0.000 0.899 165 Q HN 0.285 nan 8.270 nan 0.000 0.423 166 I N 0.765 121.336 120.570 0.003 0.000 2.091 166 I HA -0.297 3.873 4.170 -0.000 0.000 0.239 166 I C 2.399 178.508 176.117 -0.014 0.000 1.061 166 I CA 1.638 62.959 61.300 0.035 0.000 1.317 166 I CB -1.768 36.260 38.000 0.047 0.000 1.031 166 I HN 0.100 nan 8.210 nan 0.000 0.401 167 A N 0.539 123.350 122.820 -0.016 0.000 1.917 167 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 167 A C 2.378 179.932 177.584 -0.050 0.000 1.182 167 A CA 1.972 53.994 52.037 -0.025 0.000 0.633 167 A CB -0.564 18.425 19.000 -0.018 0.000 0.819 167 A HN 0.444 nan 8.150 nan 0.000 0.448 168 K N -0.774 119.588 120.400 -0.064 0.000 2.062 168 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 168 K C 1.318 177.823 176.600 -0.160 0.000 1.051 168 K CA 1.249 57.486 56.287 -0.084 0.000 0.941 168 K CB -0.201 32.257 32.500 -0.069 0.000 0.719 168 K HN 0.362 nan 8.250 nan 0.000 0.440 169 D N 0.203 120.454 120.400 -0.249 0.000 2.264 169 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 169 D C 1.557 177.575 176.300 -0.470 0.000 0.966 169 D CA 1.275 54.920 54.000 -0.592 0.000 0.864 169 D CB 0.009 40.322 40.800 -0.812 0.000 0.933 169 D HN 0.329 nan 8.370 nan 0.000 0.499 170 T N -2.631 111.809 114.554 -0.189 0.000 3.145 170 T HA 0.049 4.399 4.350 -0.000 0.000 0.255 170 T C 1.201 175.887 174.700 -0.023 0.000 1.039 170 T CA -0.194 61.873 62.100 -0.055 0.000 0.928 170 T CB 0.497 69.369 68.868 0.007 0.000 1.029 170 T HN -0.210 nan 8.240 nan 0.000 0.554 171 D N 1.698 122.068 120.400 -0.051 0.000 2.149 171 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 171 D C 1.002 177.295 176.300 -0.011 0.000 0.990 171 D CA 1.106 55.087 54.000 -0.031 0.000 0.839 171 D CB 0.302 41.082 40.800 -0.033 0.000 0.948 171 D HN 0.436 nan 8.370 nan 0.000 0.460 172 R N -0.496 120.015 120.500 0.018 0.000 2.888 172 R HA 0.291 4.631 4.340 -0.000 0.000 0.264 172 R C -1.183 175.186 176.300 0.115 0.000 1.045 172 R CA -0.926 55.207 56.100 0.055 0.000 0.962 172 R CB 0.991 31.330 30.300 0.065 0.000 1.210 172 R HN -0.065 nan 8.270 nan 0.000 0.479 173 D N 1.147 121.632 120.400 0.141 0.000 2.586 173 D HA -0.061 4.579 4.640 -0.000 0.000 0.234 173 D C -1.057 175.341 176.300 0.162 0.000 1.132 173 D CA 1.150 55.218 54.000 0.115 0.000 0.860 173 D CB 0.154 41.040 40.800 0.143 0.000 1.159 173 D HN 0.142 nan 8.370 nan 0.000 0.490 174 F N 4.066 123.908 119.950 -0.179 0.000 2.532 174 F HA 0.293 4.820 4.527 -0.000 0.000 0.365 174 F C -1.432 174.235 175.800 -0.222 0.000 1.112 174 F CA -0.885 57.040 58.000 -0.126 0.000 1.082 174 F CB 0.215 39.136 39.000 -0.132 0.000 1.319 174 F HN 0.186 nan 8.300 nan 0.000 0.457 175 Y N 6.217 126.332 120.300 -0.309 0.000 2.334 175 Y HA 0.658 5.208 4.550 -0.000 0.000 0.328 175 Y C 0.380 176.006 175.900 -0.456 0.000 1.130 175 Y CA -0.701 57.218 58.100 -0.301 0.000 1.163 175 Y CB 1.459 39.821 38.460 -0.163 0.000 1.207 175 Y HN 0.565 nan 8.280 nan 0.000 0.471 176 M N 0.309 119.794 119.600 -0.191 0.000 2.569 176 M HA 0.672 5.152 4.480 -0.000 0.000 0.279 176 M C -0.895 175.347 176.300 -0.095 0.000 1.253 176 M CA -1.001 54.168 55.300 -0.219 0.000 0.867 176 M CB 2.169 34.564 32.600 -0.342 0.000 1.727 176 M HN 0.528 nan 8.290 nan 0.000 0.467 177 S N 1.287 116.943 115.700 -0.074 0.000 2.634 177 S HA 0.663 5.133 4.470 -0.000 0.000 0.261 177 S C 1.133 175.711 174.600 -0.036 0.000 1.271 177 S CA -0.096 58.079 58.200 -0.041 0.000 0.985 177 S CB 1.180 64.358 63.200 -0.036 0.000 0.968 177 S HN 0.994 nan 8.310 nan 0.000 0.568 178 A N 1.576 124.378 122.820 -0.031 0.000 1.873 178 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 178 A C 2.252 179.828 177.584 -0.013 0.000 1.193 178 A CA 1.540 53.564 52.037 -0.021 0.000 0.629 178 A CB -0.974 18.005 19.000 -0.035 0.000 0.826 178 A HN 0.777 nan 8.150 nan 0.000 0.447 179 K N -0.047 120.340 120.400 -0.022 0.000 2.001 179 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 179 K C 1.854 178.461 176.600 0.012 0.000 1.050 179 K CA 1.909 58.193 56.287 -0.006 0.000 0.934 179 K CB -0.707 31.785 32.500 -0.013 0.000 0.718 179 K HN 0.740 nan 8.250 nan 0.000 0.443 180 E N 0.429 120.630 120.200 0.002 0.000 2.097 180 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 180 E C 1.938 178.570 176.600 0.054 0.000 1.000 180 E CA 1.207 57.618 56.400 0.018 0.000 0.804 180 E CB -0.177 29.503 29.700 -0.033 0.000 0.740 180 E HN 0.335 nan 8.360 nan 0.000 0.454 181 A N 1.384 124.216 122.820 0.020 0.000 2.067 181 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 181 A C 2.030 179.667 177.584 0.088 0.000 1.158 181 A CA 1.329 53.394 52.037 0.048 0.000 0.661 181 A CB -0.271 18.730 19.000 0.001 0.000 0.801 181 A HN 0.063 nan 8.150 nan 0.000 0.452 182 K N -0.186 120.250 120.400 0.060 0.000 2.044 182 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 182 K C 1.843 178.481 176.600 0.062 0.000 1.049 182 K CA 1.281 57.597 56.287 0.049 0.000 0.945 182 K CB -0.126 32.395 32.500 0.035 0.000 0.724 182 K HN 0.587 nan 8.250 nan 0.000 0.440 183 E N -0.474 119.771 120.200 0.076 0.000 2.077 183 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 183 E C 1.811 178.475 176.600 0.107 0.000 0.989 183 E CA 1.199 57.646 56.400 0.077 0.000 0.800 183 E CB -0.185 29.563 29.700 0.080 0.000 0.746 183 E HN 0.329 nan 8.360 nan 0.000 0.452 184 Y N 0.251 120.568 120.300 0.027 0.000 2.333 184 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 184 Y C 1.542 177.455 175.900 0.022 0.000 1.144 184 Y CA 1.651 59.779 58.100 0.046 0.000 1.228 184 Y CB 0.229 38.738 38.460 0.081 0.000 0.985 184 Y HN 0.158 nan 8.280 nan 0.000 0.542 185 G N -1.196 107.660 108.800 0.092 0.000 2.163 185 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.213 185 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.213 185 G C 0.844 175.764 174.900 0.034 0.000 0.991 185 G CA 0.285 45.392 45.100 0.011 0.000 0.653 185 G HN 0.389 nan 8.290 nan 0.000 0.518 186 L N 0.233 121.516 121.223 0.100 0.000 2.179 186 L HA 0.371 4.711 4.340 -0.000 0.000 0.208 186 L C 1.779 178.636 176.870 -0.021 0.000 1.096 186 L CA 1.394 56.264 54.840 0.050 0.000 0.779 186 L CB -0.214 41.895 42.059 0.083 0.000 0.922 186 L HN 0.615 nan 8.230 nan 0.000 0.443 187 I N -5.732 114.829 120.570 -0.015 0.000 3.206 187 I HA 0.384 4.554 4.170 -0.000 0.000 0.313 187 I C -0.167 175.917 176.117 -0.055 0.000 1.103 187 I CA -0.826 60.441 61.300 -0.057 0.000 0.985 187 I CB 1.618 39.602 38.000 -0.027 0.000 1.240 187 I HN -0.228 nan 8.210 nan 0.000 0.464 188 D N 0.294 120.636 120.400 -0.096 0.000 2.525 188 D HA 0.147 4.787 4.640 -0.000 0.000 0.248 188 D C 0.092 176.411 176.300 0.032 0.000 1.000 188 D CA 0.912 54.874 54.000 -0.063 0.000 0.923 188 D CB 0.844 41.557 40.800 -0.145 0.000 1.101 188 D HN 0.455 nan 8.370 nan 0.000 0.493 189 K N 0.565 121.040 120.400 0.126 0.000 2.508 189 K HA 0.438 4.758 4.320 -0.000 0.000 0.260 189 K C -1.657 175.076 176.600 0.222 0.000 0.949 189 K CA -0.551 55.864 56.287 0.214 0.000 0.834 189 K CB 2.975 35.672 32.500 0.327 0.000 1.365 189 K HN -0.320 nan 8.250 nan 0.000 0.437 190 V N 4.993 124.974 119.914 0.112 0.000 2.311 190 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 190 V C -0.084 176.021 176.094 0.020 0.000 1.022 190 V CA -0.809 61.528 62.300 0.062 0.000 0.830 190 V CB 0.845 32.677 31.823 0.016 0.000 1.012 190 V HN 0.665 nan 8.190 nan 0.000 0.452 191 L N 4.761 125.982 121.223 -0.003 0.000 2.597 191 L HA 0.134 4.474 4.340 -0.000 0.000 0.271 191 L C 0.552 177.401 176.870 -0.035 0.000 1.157 191 L CA 0.321 55.123 54.840 -0.063 0.000 0.928 191 L CB 0.065 42.061 42.059 -0.105 0.000 1.216 191 L HN 0.632 nan 8.230 nan 0.000 0.481 192 Q N 0.000 119.780 119.800 -0.034 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 192 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481