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 2zl2_1_F DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS 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 0.000 176.306 176.300 0.010 0.000 2.045 20 D CA 0.000 54.010 54.000 0.017 0.000 0.868 20 D CB 0.000 40.826 40.800 0.044 0.000 0.688 21 I N 3.371 123.919 120.570 -0.037 0.000 2.118 21 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 21 I C 1.199 177.283 176.117 -0.054 0.000 1.070 21 I CA 1.452 62.697 61.300 -0.092 0.000 1.327 21 I CB -0.019 37.857 38.000 -0.206 0.000 1.034 21 I HN 0.508 nan 8.210 nan 0.000 0.405 22 Y N 1.122 121.412 120.300 -0.016 0.000 2.256 22 Y HA -0.246 4.304 4.550 -0.000 0.000 0.288 22 Y C 2.927 178.823 175.900 -0.006 0.000 1.155 22 Y CA 1.748 59.840 58.100 -0.012 0.000 1.203 22 Y CB -0.786 37.668 38.460 -0.009 0.000 0.980 22 Y HN 0.233 nan 8.280 nan 0.000 0.530 23 S N -0.569 115.217 115.700 0.143 0.000 2.406 23 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 23 S C 1.970 176.605 174.600 0.059 0.000 1.020 23 S CA 0.736 58.980 58.200 0.072 0.000 0.965 23 S CB -0.121 63.099 63.200 0.032 0.000 0.798 23 S HN 0.443 nan 8.310 nan 0.000 0.488 24 R N 0.995 121.520 120.500 0.042 0.000 2.096 24 R HA 0.062 4.402 4.340 -0.000 0.000 0.235 24 R C 1.999 178.322 176.300 0.039 0.000 1.127 24 R CA 0.946 57.063 56.100 0.028 0.000 0.968 24 R CB -0.505 29.794 30.300 -0.000 0.000 0.861 24 R HN 0.363 nan 8.270 nan 0.000 0.440 25 L N 0.441 121.691 121.223 0.044 0.000 2.156 25 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 25 L C 2.307 179.229 176.870 0.087 0.000 1.095 25 L CA 0.388 55.257 54.840 0.048 0.000 0.770 25 L CB -0.350 41.733 42.059 0.040 0.000 0.914 25 L HN 0.163 nan 8.230 nan 0.000 0.439 26 L N 0.467 121.757 121.223 0.110 0.000 2.131 26 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 26 L C 2.486 179.453 176.870 0.161 0.000 1.092 26 L CA 1.720 56.647 54.840 0.145 0.000 0.759 26 L CB -0.553 41.591 42.059 0.140 0.000 0.903 26 L HN 0.109 nan 8.230 nan 0.000 0.435 27 K N -0.805 119.674 120.400 0.131 0.000 2.147 27 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 27 K C 0.849 177.503 176.600 0.090 0.000 1.049 27 K CA 1.531 57.891 56.287 0.122 0.000 0.936 27 K CB -0.012 32.541 32.500 0.088 0.000 0.722 27 K HN 0.366 nan 8.250 nan 0.000 0.446 28 D N 0.516 120.962 120.400 0.077 0.000 2.325 28 D HA 0.035 4.675 4.640 -0.000 0.000 0.225 28 D C -0.340 176.007 176.300 0.079 0.000 1.096 28 D CA 0.200 54.238 54.000 0.063 0.000 0.844 28 D CB 0.335 41.164 40.800 0.048 0.000 0.925 28 D HN 0.155 nan 8.370 nan 0.000 0.513 29 R N -0.165 120.392 120.500 0.096 0.000 3.527 29 R HA -0.155 4.185 4.340 -0.000 0.000 0.288 29 R C -0.465 175.916 176.300 0.135 0.000 1.146 29 R CA 0.391 56.553 56.100 0.103 0.000 0.778 29 R CB -2.349 27.995 30.300 0.074 0.000 1.289 29 R HN 0.271 nan 8.270 nan 0.000 0.454 30 I N 0.695 121.352 120.570 0.146 0.000 2.406 30 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 30 I C 0.318 176.545 176.117 0.183 0.000 0.999 30 I CA -0.993 60.421 61.300 0.190 0.000 1.124 30 I CB 2.225 40.301 38.000 0.127 0.000 1.289 30 I HN -0.236 nan 8.210 nan 0.000 0.441 31 V N 7.259 127.308 119.914 0.224 0.000 2.448 31 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 31 V C -0.386 175.836 176.094 0.213 0.000 1.025 31 V CA -0.615 61.792 62.300 0.179 0.000 0.859 31 V CB 2.010 33.920 31.823 0.146 0.000 0.988 31 V HN 0.380 nan 8.190 nan 0.000 0.431 32 L N 5.491 126.803 121.223 0.149 0.000 2.272 32 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 32 L C -0.339 176.577 176.870 0.077 0.000 1.032 32 L CA 0.173 55.102 54.840 0.149 0.000 0.810 32 L CB 1.387 43.536 42.059 0.150 0.000 1.205 32 L HN 0.492 nan 8.230 nan 0.000 0.422 33 L N 4.450 125.736 121.223 0.105 0.000 2.277 33 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 33 L C -0.501 176.406 176.870 0.062 0.000 1.028 33 L CA -0.053 54.825 54.840 0.063 0.000 0.835 33 L CB 0.980 43.083 42.059 0.072 0.000 1.215 33 L HN 0.790 nan 8.230 nan 0.000 0.425 34 S N 3.044 118.764 115.700 0.033 0.000 2.548 34 S HA 0.954 5.424 4.470 -0.000 0.000 0.286 34 S C -0.079 174.535 174.600 0.024 0.000 1.098 34 S CA 0.088 58.312 58.200 0.040 0.000 0.930 34 S CB 2.200 65.431 63.200 0.051 0.000 1.070 34 S HN 1.234 nan 8.310 nan 0.000 0.480 35 G N 1.584 110.402 108.800 0.030 0.000 2.660 35 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.215 35 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.215 35 G C -0.552 174.361 174.900 0.021 0.000 1.345 35 G CA -0.026 45.088 45.100 0.024 0.000 0.877 35 G HN 1.169 nan 8.290 nan 0.000 0.549 36 E N -0.479 119.732 120.200 0.018 0.000 2.413 36 E HA 0.444 4.794 4.350 -0.000 0.000 0.263 36 E C 0.572 177.181 176.600 0.014 0.000 1.015 36 E CA -0.009 56.401 56.400 0.016 0.000 0.916 36 E CB 0.286 29.995 29.700 0.015 0.000 0.947 36 E HN 0.507 nan 8.360 nan 0.000 0.440 37 I N 5.698 126.277 120.570 0.015 0.000 2.321 37 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 37 I C 0.325 176.448 176.117 0.011 0.000 0.998 37 I CA -0.466 60.843 61.300 0.016 0.000 1.227 37 I CB 0.501 38.514 38.000 0.021 0.000 1.368 37 I HN 0.568 nan 8.210 nan 0.000 0.466 38 N N 3.552 122.257 118.700 0.009 0.000 3.278 38 N HA 0.277 5.017 4.740 -0.000 0.000 0.307 38 N C -0.324 175.189 175.510 0.006 0.000 1.551 38 N CA -0.724 52.329 53.050 0.005 0.000 0.794 38 N CB 0.991 39.480 38.487 0.003 0.000 1.770 38 N HN 0.252 nan 8.380 nan 0.000 0.612 39 D N 0.625 121.027 120.400 0.003 0.000 2.097 39 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 39 D C 1.726 178.028 176.300 0.003 0.000 0.989 39 D CA 1.462 55.464 54.000 0.003 0.000 0.827 39 D CB -0.349 40.451 40.800 -0.000 0.000 0.966 39 D HN 0.500 nan 8.370 nan 0.000 0.456 40 S N -0.163 115.537 115.700 0.000 0.000 2.359 40 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 40 S C 2.165 176.763 174.600 -0.004 0.000 1.035 40 S CA 1.121 59.319 58.200 -0.003 0.000 1.018 40 S CB -0.315 62.882 63.200 -0.005 0.000 0.876 40 S HN 0.043 nan 8.310 nan 0.000 0.448 41 V N 2.097 122.009 119.914 -0.003 0.000 2.343 41 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 41 V C 2.861 178.959 176.094 0.007 0.000 1.051 41 V CA 1.759 64.056 62.300 -0.004 0.000 1.036 41 V CB -1.350 30.472 31.823 -0.001 0.000 0.654 41 V HN 0.621 nan 8.190 nan 0.000 0.451 42 A N -0.741 122.088 122.820 0.014 0.000 1.877 42 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 42 A C 2.567 180.166 177.584 0.026 0.000 1.186 42 A CA 2.329 54.382 52.037 0.026 0.000 0.620 42 A CB -0.876 18.139 19.000 0.026 0.000 0.822 42 A HN 0.484 nan 8.150 nan 0.000 0.443 43 S N -0.693 115.017 115.700 0.016 0.000 2.359 43 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 43 S C 2.358 176.970 174.600 0.019 0.000 1.035 43 S CA 2.013 60.223 58.200 0.017 0.000 1.018 43 S CB -0.505 62.701 63.200 0.009 0.000 0.876 43 S HN 0.656 nan 8.310 nan 0.000 0.448 44 S N 0.555 116.260 115.700 0.009 0.000 2.370 44 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 44 S C 1.844 176.454 174.600 0.018 0.000 1.033 44 S CA 1.400 59.601 58.200 0.002 0.000 1.011 44 S CB -0.492 62.696 63.200 -0.020 0.000 0.852 44 S HN 0.514 nan 8.310 nan 0.000 0.457 45 I N 1.391 121.978 120.570 0.027 0.000 2.163 45 I HA -0.079 4.091 4.170 -0.000 0.000 0.240 45 I C 2.479 178.636 176.117 0.068 0.000 1.081 45 I CA 0.925 62.254 61.300 0.048 0.000 1.353 45 I CB -1.655 36.378 38.000 0.054 0.000 1.054 45 I HN 0.189 nan 8.210 nan 0.000 0.407 46 V N 1.658 121.611 119.914 0.065 0.000 2.324 46 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 46 V C 2.834 178.982 176.094 0.091 0.000 1.060 46 V CA 2.036 64.382 62.300 0.078 0.000 1.042 46 V CB -1.189 30.670 31.823 0.061 0.000 0.650 46 V HN 0.492 nan 8.190 nan 0.000 0.450 47 A N -1.195 121.670 122.820 0.075 0.000 1.972 47 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 47 A C 2.162 179.825 177.584 0.132 0.000 1.169 47 A CA 1.828 53.917 52.037 0.087 0.000 0.635 47 A CB -0.404 18.624 19.000 0.047 0.000 0.810 47 A HN 0.656 nan 8.150 nan 0.000 0.446 48 Q N -0.607 119.264 119.800 0.119 0.000 2.187 48 Q HA 0.050 4.390 4.340 -0.000 0.000 0.199 48 Q C 1.987 178.102 176.000 0.191 0.000 0.957 48 Q CA 0.876 56.780 55.803 0.169 0.000 0.857 48 Q CB -0.184 28.625 28.738 0.118 0.000 0.929 48 Q HN 0.667 nan 8.270 nan 0.000 0.453 49 L N 0.205 121.511 121.223 0.139 0.000 2.023 49 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 49 L C 2.300 179.233 176.870 0.105 0.000 1.073 49 L CA 0.970 55.878 54.840 0.114 0.000 0.745 49 L CB -0.501 41.621 42.059 0.105 0.000 0.900 49 L HN 0.266 nan 8.230 nan 0.000 0.435 50 L N -0.903 120.397 121.223 0.129 0.000 2.012 50 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 50 L C 2.656 179.592 176.870 0.110 0.000 1.073 50 L CA 1.438 56.347 54.840 0.116 0.000 0.748 50 L CB -0.697 41.447 42.059 0.141 0.000 0.891 50 L HN 0.189 nan 8.230 nan 0.000 0.431 51 F N 0.887 120.857 119.950 0.034 0.000 2.069 51 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 51 F C 2.261 178.075 175.800 0.022 0.000 1.113 51 F CA 1.546 59.562 58.000 0.027 0.000 1.214 51 F CB -0.359 38.658 39.000 0.028 0.000 0.978 51 F HN -0.137 nan 8.300 nan 0.000 0.474 52 L N 0.274 121.407 121.223 -0.150 0.000 2.012 52 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 52 L C 2.578 179.305 176.870 -0.237 0.000 1.073 52 L CA 2.107 56.794 54.840 -0.256 0.000 0.748 52 L CB -1.064 40.983 42.059 -0.019 0.000 0.891 52 L HN 0.312 nan 8.230 nan 0.000 0.431 53 E N 0.480 120.604 120.200 -0.127 0.000 2.070 53 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 53 E C 2.170 178.679 176.600 -0.151 0.000 1.004 53 E CA 1.570 57.900 56.400 -0.116 0.000 0.805 53 E CB -0.045 29.603 29.700 -0.087 0.000 0.744 53 E HN 0.457 nan 8.360 nan 0.000 0.451 54 A N 1.243 123.958 122.820 -0.175 0.000 1.883 54 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 54 A C 2.060 179.516 177.584 -0.213 0.000 1.186 54 A CA 1.739 53.678 52.037 -0.163 0.000 0.624 54 A CB -0.588 18.337 19.000 -0.126 0.000 0.822 54 A HN 0.299 nan 8.150 nan 0.000 0.444 55 E N -0.238 119.740 120.200 -0.370 0.000 2.070 55 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 55 E C -0.109 176.386 176.600 -0.176 0.000 1.004 55 E CA 1.490 57.696 56.400 -0.323 0.000 0.805 55 E CB -0.128 29.287 29.700 -0.475 0.000 0.744 55 E HN 0.613 nan 8.360 nan 0.000 0.451 56 D N -1.707 118.599 120.400 -0.157 0.000 2.419 56 D HA 0.067 4.707 4.640 -0.000 0.000 0.219 56 D C -2.439 173.807 176.300 -0.089 0.000 1.349 56 D CA -1.373 52.568 54.000 -0.098 0.000 0.964 56 D CB 1.421 42.177 40.800 -0.074 0.000 1.463 56 D HN -0.198 nan 8.370 nan 0.000 0.573 57 P HA 0.063 nan 4.420 nan 0.000 0.242 57 P C 0.489 177.754 177.300 -0.059 0.000 1.197 57 P CA 0.537 63.592 63.100 -0.076 0.000 0.765 57 P CB 0.620 32.271 31.700 -0.081 0.000 0.936 58 E N -0.601 119.571 120.200 -0.047 0.000 2.485 58 E HA 0.120 4.470 4.350 -0.000 0.000 0.213 58 E C 0.330 176.917 176.600 -0.023 0.000 0.923 58 E CA -0.140 56.239 56.400 -0.034 0.000 1.054 58 E CB 0.420 30.103 29.700 -0.029 0.000 1.077 58 E HN 0.196 nan 8.360 nan 0.000 0.509 59 K N 2.142 122.528 120.400 -0.023 0.000 2.322 59 K HA 0.066 4.386 4.320 -0.000 0.000 0.283 59 K C -0.536 176.064 176.600 0.001 0.000 1.042 59 K CA -0.389 55.893 56.287 -0.009 0.000 0.958 59 K CB 0.762 33.256 32.500 -0.010 0.000 0.984 59 K HN -0.038 nan 8.250 nan 0.000 0.473 60 D N 1.811 122.220 120.400 0.015 0.000 2.341 60 D HA 0.042 4.682 4.640 -0.000 0.000 0.235 60 D C 0.083 176.407 176.300 0.039 0.000 1.265 60 D CA 0.584 54.601 54.000 0.028 0.000 0.888 60 D CB 0.494 41.320 40.800 0.044 0.000 1.192 60 D HN 0.286 nan 8.370 nan 0.000 0.462 61 I N -0.424 120.175 120.570 0.050 0.000 2.647 61 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 61 I C 0.379 176.546 176.117 0.082 0.000 1.078 61 I CA -0.929 60.412 61.300 0.069 0.000 1.048 61 I CB 2.381 40.418 38.000 0.061 0.000 1.239 61 I HN 0.239 nan 8.210 nan 0.000 0.421 62 G N 5.460 114.332 108.800 0.122 0.000 2.415 62 G HA2 0.542 4.502 3.960 -0.000 0.000 0.317 62 G HA3 0.542 4.502 3.960 -0.000 0.000 0.317 62 G C -1.225 173.756 174.900 0.135 0.000 1.152 62 G CA -0.315 44.852 45.100 0.110 0.000 0.956 62 G HN 0.363 nan 8.290 nan 0.000 0.458 63 L N 3.894 125.130 121.223 0.022 0.000 2.287 63 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 63 L C -1.039 175.824 176.870 -0.012 0.000 1.055 63 L CA -1.486 53.397 54.840 0.071 0.000 0.863 63 L CB -0.207 41.885 42.059 0.055 0.000 1.245 63 L HN 0.454 nan 8.230 nan 0.000 0.432 64 Y N 5.369 125.716 120.300 0.077 0.000 2.377 64 Y HA 0.422 4.972 4.550 -0.000 0.000 0.330 64 Y C 0.280 176.218 175.900 0.064 0.000 1.108 64 Y CA 0.061 58.205 58.100 0.074 0.000 1.308 64 Y CB 0.681 39.186 38.460 0.074 0.000 1.216 64 Y HN 0.408 nan 8.280 nan 0.000 0.518 65 I N 3.959 124.610 120.570 0.135 0.000 2.439 65 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 65 I C -0.604 175.568 176.117 0.092 0.000 1.021 65 I CA -0.624 60.735 61.300 0.098 0.000 1.091 65 I CB 1.353 39.384 38.000 0.052 0.000 1.242 65 I HN 0.525 nan 8.210 nan 0.000 0.439 66 N N 4.582 123.336 118.700 0.089 0.000 2.664 66 N HA 0.347 5.087 4.740 -0.000 0.000 0.257 66 N C -1.585 173.958 175.510 0.056 0.000 1.108 66 N CA -0.110 52.985 53.050 0.074 0.000 0.822 66 N CB 1.431 39.970 38.487 0.086 0.000 1.199 66 N HN 0.540 nan 8.380 nan 0.000 0.529 67 S N 2.884 118.609 115.700 0.042 0.000 2.540 67 S HA 0.584 5.054 4.470 -0.000 0.000 0.275 67 S C -2.291 172.320 174.600 0.018 0.000 1.123 67 S CA -1.236 56.983 58.200 0.031 0.000 0.907 67 S CB 1.685 64.903 63.200 0.031 0.000 1.081 67 S HN 0.337 nan 8.310 nan 0.000 0.476 68 P HA 0.286 nan 4.420 nan 0.000 0.240 68 P C 0.859 178.154 177.300 -0.009 0.000 1.190 68 P CA 0.980 64.086 63.100 0.011 0.000 0.781 68 P CB -0.005 31.711 31.700 0.028 0.000 0.931 69 G N -1.429 107.370 108.800 -0.002 0.000 2.265 69 G HA2 0.349 4.309 3.960 -0.000 0.000 0.246 69 G HA3 0.349 4.309 3.960 -0.000 0.000 0.246 69 G C -0.373 174.534 174.900 0.012 0.000 1.299 69 G CA -0.176 44.921 45.100 -0.006 0.000 1.117 69 G HN 0.548 nan 8.290 nan 0.000 0.485 70 G N -2.549 106.261 108.800 0.017 0.000 2.373 70 G HA2 0.514 4.474 3.960 -0.000 0.000 0.250 70 G HA3 0.514 4.474 3.960 -0.000 0.000 0.250 70 G C -0.710 174.193 174.900 0.006 0.000 1.304 70 G CA 0.567 45.676 45.100 0.014 0.000 0.948 70 G HN 1.797 nan 8.290 nan 0.000 0.474 71 V N 2.059 121.973 119.914 0.000 0.000 2.529 71 V HA 0.173 4.293 4.120 -0.000 0.000 0.292 71 V C 1.948 178.027 176.094 -0.024 0.000 1.028 71 V CA 0.325 62.619 62.300 -0.009 0.000 1.074 71 V CB 0.704 32.524 31.823 -0.006 0.000 0.958 71 V HN 0.598 nan 8.190 nan 0.000 0.481 72 I N 3.869 124.414 120.570 -0.042 0.000 2.142 72 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 72 I C 2.638 178.717 176.117 -0.063 0.000 1.078 72 I CA 2.011 63.263 61.300 -0.080 0.000 1.343 72 I CB -0.492 37.451 38.000 -0.094 0.000 1.046 72 I HN 0.911 nan 8.210 nan 0.000 0.405 73 T N -2.332 112.200 114.554 -0.037 0.000 2.881 73 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 73 T C 1.947 176.645 174.700 -0.003 0.000 1.068 73 T CA 1.510 63.598 62.100 -0.019 0.000 1.131 73 T CB -0.382 68.476 68.868 -0.016 0.000 0.871 73 T HN 0.194 nan 8.240 nan 0.000 0.479 74 S N 1.442 117.140 115.700 -0.003 0.000 2.355 74 S HA 0.093 4.563 4.470 -0.000 0.000 0.222 74 S C 2.445 177.063 174.600 0.030 0.000 1.031 74 S CA 1.063 59.270 58.200 0.011 0.000 0.993 74 S CB -1.092 62.113 63.200 0.008 0.000 0.859 74 S HN 0.764 nan 8.310 nan 0.000 0.453 75 G N 1.645 110.458 108.800 0.021 0.000 2.418 75 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 75 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 75 G C 1.321 176.294 174.900 0.121 0.000 1.158 75 G CA 0.537 45.670 45.100 0.055 0.000 0.771 75 G HN 0.429 nan 8.290 nan 0.000 0.545 76 L N 1.595 122.869 121.223 0.084 0.000 2.131 76 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 76 L C 3.283 180.251 176.870 0.165 0.000 1.092 76 L CA 1.379 56.331 54.840 0.187 0.000 0.759 76 L CB -0.340 41.782 42.059 0.105 0.000 0.903 76 L HN 0.452 nan 8.230 nan 0.000 0.435 77 S N 0.049 115.801 115.700 0.087 0.000 2.383 77 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 77 S C 1.885 176.531 174.600 0.077 0.000 1.026 77 S CA 0.869 59.098 58.200 0.048 0.000 0.981 77 S CB -0.520 62.694 63.200 0.024 0.000 0.818 77 S HN 0.392 nan 8.310 nan 0.000 0.472 78 I N 0.351 120.992 120.570 0.119 0.000 2.233 78 I HA -0.098 4.072 4.170 -0.000 0.000 0.243 78 I C 2.519 178.755 176.117 0.199 0.000 1.093 78 I CA 1.691 63.074 61.300 0.138 0.000 1.380 78 I CB -0.613 37.468 38.000 0.134 0.000 1.067 78 I HN 0.363 nan 8.210 nan 0.000 0.413 79 Y N 2.156 122.527 120.300 0.118 0.000 2.053 79 Y HA -0.377 4.173 4.550 -0.000 0.000 0.277 79 Y C 2.331 178.292 175.900 0.101 0.000 1.159 79 Y CA 1.804 59.986 58.100 0.136 0.000 1.125 79 Y CB -0.115 38.503 38.460 0.263 0.000 0.969 79 Y HN 0.158 nan 8.280 nan 0.000 0.492 80 D N -0.392 119.914 120.400 -0.156 0.000 2.144 80 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 80 D C 2.104 178.363 176.300 -0.069 0.000 0.984 80 D CA 1.910 55.737 54.000 -0.288 0.000 0.834 80 D CB -0.388 40.294 40.800 -0.196 0.000 0.955 80 D HN 0.414 nan 8.370 nan 0.000 0.465 81 T N 0.466 115.036 114.554 0.028 0.000 2.915 81 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 81 T C 2.046 176.831 174.700 0.142 0.000 1.071 81 T CA 0.651 62.834 62.100 0.137 0.000 1.132 81 T CB -0.049 68.891 68.868 0.119 0.000 0.878 81 T HN 0.150 nan 8.240 nan 0.000 0.479 82 M N 1.017 120.673 119.600 0.093 0.000 2.229 82 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 82 M C 1.773 178.102 176.300 0.049 0.000 1.063 82 M CA 1.408 56.756 55.300 0.080 0.000 1.114 82 M CB -0.308 32.355 32.600 0.105 0.000 1.387 82 M HN 0.252 nan 8.290 nan 0.000 0.420 83 N N -1.075 117.637 118.700 0.019 0.000 2.356 83 N HA 0.003 4.743 4.740 -0.000 0.000 0.178 83 N C 1.287 176.830 175.510 0.056 0.000 1.075 83 N CA 0.005 53.053 53.050 -0.003 0.000 0.889 83 N CB 0.233 38.665 38.487 -0.092 0.000 0.999 83 N HN 0.151 nan 8.380 nan 0.000 0.464 84 F N 2.888 122.794 119.950 -0.073 0.000 2.187 84 F HA 0.161 4.688 4.527 -0.000 0.000 0.295 84 F C 0.928 176.708 175.800 -0.034 0.000 1.091 84 F CA 0.162 58.130 58.000 -0.054 0.000 1.308 84 F CB -0.186 38.785 39.000 -0.048 0.000 1.030 84 F HN -0.174 nan 8.300 nan 0.000 0.487 85 I N -1.268 119.216 120.570 -0.143 0.000 3.211 85 I HA 0.223 4.393 4.170 -0.000 0.000 0.297 85 I C 1.503 177.520 176.117 -0.166 0.000 1.095 85 I CA -0.882 60.275 61.300 -0.238 0.000 1.239 85 I CB 0.437 38.380 38.000 -0.093 0.000 1.455 85 I HN -0.108 nan 8.210 nan 0.000 0.630 86 R N 0.926 121.334 120.500 -0.153 0.000 2.055 86 R HA 0.215 4.555 4.340 -0.000 0.000 0.226 86 R C -1.499 174.761 176.300 -0.066 0.000 1.135 86 R CA 0.309 56.345 56.100 -0.107 0.000 0.959 86 R CB -2.300 27.937 30.300 -0.105 0.000 0.854 86 R HN 0.523 nan 8.270 nan 0.000 0.431 87 P HA -0.041 nan 4.420 nan 0.000 0.265 87 P C -0.603 176.687 177.300 -0.017 0.000 1.187 87 P CA 0.440 63.522 63.100 -0.031 0.000 0.766 87 P CB 0.271 31.956 31.700 -0.024 0.000 0.820 88 D N 1.488 121.883 120.400 -0.009 0.000 2.351 88 D HA 0.128 4.768 4.640 -0.000 0.000 0.251 88 D C -0.481 175.824 176.300 0.008 0.000 1.137 88 D CA 0.244 54.241 54.000 -0.004 0.000 0.879 88 D CB 0.426 41.225 40.800 -0.003 0.000 1.181 88 D HN -0.081 nan 8.370 nan 0.000 0.448 89 V N 2.940 122.859 119.914 0.008 0.000 2.294 89 V HA 0.163 4.283 4.120 -0.000 0.000 0.272 89 V C 0.487 176.582 176.094 0.002 0.000 1.027 89 V CA -0.683 61.628 62.300 0.019 0.000 0.823 89 V CB 1.158 33.001 31.823 0.033 0.000 1.030 89 V HN 0.487 nan 8.190 nan 0.000 0.457 90 S N 4.474 120.182 115.700 0.014 0.000 2.548 90 S HA 0.459 4.929 4.470 -0.000 0.000 0.277 90 S C 0.353 174.941 174.600 -0.020 0.000 1.315 90 S CA -0.263 57.940 58.200 0.004 0.000 1.050 90 S CB 0.628 63.901 63.200 0.121 0.000 0.918 90 S HN 0.943 nan 8.310 nan 0.000 0.497 91 T N 2.585 117.101 114.554 -0.063 0.000 2.823 91 T HA 0.719 5.069 4.350 -0.000 0.000 0.279 91 T C -0.703 173.965 174.700 -0.052 0.000 0.998 91 T CA -0.775 61.281 62.100 -0.074 0.000 0.994 91 T CB 0.760 69.585 68.868 -0.071 0.000 0.960 91 T HN 0.381 nan 8.240 nan 0.000 0.448 92 I N 2.313 122.790 120.570 -0.155 0.000 2.447 92 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 92 I C 0.031 176.110 176.117 -0.063 0.000 1.023 92 I CA -0.724 60.493 61.300 -0.139 0.000 1.083 92 I CB 1.622 39.319 38.000 -0.506 0.000 1.245 92 I HN 0.917 nan 8.210 nan 0.000 0.434 93 C N 8.824 128.133 119.300 0.015 0.000 2.325 93 C HA 0.790 5.250 4.460 -0.000 0.000 0.347 93 C C 0.193 175.229 174.990 0.077 0.000 1.263 93 C CA -0.487 58.555 59.018 0.040 0.000 1.806 93 C CB -1.452 26.300 27.740 0.021 0.000 2.405 93 C HN 0.733 nan 8.230 nan 0.000 0.537 94 I N 4.817 125.451 120.570 0.105 0.000 2.689 94 I HA 0.821 4.991 4.170 -0.000 0.000 0.299 94 I C 0.727 176.900 176.117 0.093 0.000 1.059 94 I CA 0.081 61.452 61.300 0.117 0.000 1.055 94 I CB 1.746 39.845 38.000 0.165 0.000 1.243 94 I HN 0.919 nan 8.210 nan 0.000 0.425 95 G N 4.513 113.363 108.800 0.084 0.000 3.729 95 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.327 95 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.327 95 G C -0.017 174.922 174.900 0.064 0.000 1.293 95 G CA 0.993 46.135 45.100 0.070 0.000 1.011 95 G HN 1.288 nan 8.290 nan 0.000 0.673 96 Q N -1.030 118.805 119.800 0.058 0.000 2.590 96 Q HA 0.712 5.052 4.340 -0.000 0.000 0.295 96 Q C -1.127 174.891 176.000 0.030 0.000 0.973 96 Q CA -0.370 55.460 55.803 0.046 0.000 0.768 96 Q CB 1.784 30.555 28.738 0.055 0.000 1.479 96 Q HN 2.122 nan 8.270 nan 0.000 0.419 97 A N 0.595 123.417 122.820 0.005 0.000 2.679 97 A HA 0.786 5.106 4.320 -0.000 0.000 0.288 97 A C -1.264 176.285 177.584 -0.058 0.000 1.160 97 A CA 0.079 52.108 52.037 -0.014 0.000 0.763 97 A CB 0.931 19.922 19.000 -0.015 0.000 1.270 97 A HN 0.932 nan 8.150 nan 0.000 0.417 98 A N 1.556 124.332 122.820 -0.074 0.000 2.374 98 A HA 0.929 5.249 4.320 -0.000 0.000 0.317 98 A C 0.784 178.250 177.584 -0.197 0.000 1.094 98 A CA 0.339 52.277 52.037 -0.166 0.000 0.765 98 A CB 0.603 19.503 19.000 -0.166 0.000 1.268 98 A HN 2.139 nan 8.150 nan 0.000 0.438 99 S N -0.290 115.206 115.700 -0.339 0.000 4.064 99 S HA -0.323 4.147 4.470 -0.000 0.000 0.625 99 S C 1.401 175.945 174.600 -0.093 0.000 2.010 99 S CA 1.631 59.625 58.200 -0.343 0.000 4.186 99 S CB -1.292 61.717 63.200 -0.319 0.000 0.211 99 S HN 1.797 nan 8.310 nan 0.000 0.605 100 M N 2.928 122.502 119.600 -0.043 0.000 2.267 100 M HA 0.038 4.518 4.480 -0.000 0.000 0.263 100 M C 1.860 178.201 176.300 0.068 0.000 1.063 100 M CA 2.541 57.844 55.300 0.005 0.000 1.090 100 M CB -1.307 31.278 32.600 -0.026 0.000 1.392 100 M HN 0.631 nan 8.290 nan 0.000 0.422 101 G N -0.852 107.958 108.800 0.017 0.000 2.421 101 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 101 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 101 G C 1.538 176.450 174.900 0.020 0.000 1.171 101 G CA 0.938 46.051 45.100 0.022 0.000 0.775 101 G HN 0.654 nan 8.290 nan 0.000 0.543 102 A N 0.122 122.936 122.820 -0.011 0.000 1.969 102 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 102 A C 2.134 179.721 177.584 0.005 0.000 1.169 102 A CA 1.410 53.428 52.037 -0.031 0.000 0.635 102 A CB -0.481 18.468 19.000 -0.085 0.000 0.810 102 A HN 0.407 nan 8.150 nan 0.000 0.445 103 F N 0.706 120.594 119.950 -0.102 0.000 2.102 103 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 103 F C 1.899 177.617 175.800 -0.136 0.000 1.105 103 F CA 1.764 59.691 58.000 -0.122 0.000 1.239 103 F CB -0.207 38.720 39.000 -0.121 0.000 0.991 103 F HN 0.140 nan 8.300 nan 0.000 0.474 104 L N -0.278 121.011 121.223 0.110 0.000 2.046 104 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 104 L C 2.487 179.316 176.870 -0.068 0.000 1.077 104 L CA 1.168 56.026 54.840 0.030 0.000 0.747 104 L CB -0.941 41.184 42.059 0.110 0.000 0.896 104 L HN 0.303 nan 8.230 nan 0.000 0.432 105 L N 0.280 121.470 121.223 -0.055 0.000 2.043 105 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 105 L C 2.707 179.501 176.870 -0.127 0.000 1.075 105 L CA 2.273 57.069 54.840 -0.073 0.000 0.752 105 L CB -0.512 41.513 42.059 -0.056 0.000 0.891 105 L HN 0.365 nan 8.230 nan 0.000 0.432 106 S N -2.948 112.643 115.700 -0.182 0.000 2.522 106 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 106 S C 1.706 176.145 174.600 -0.269 0.000 0.986 106 S CA 0.618 58.686 58.200 -0.220 0.000 0.929 106 S CB -1.260 61.796 63.200 -0.241 0.000 0.769 106 S HN 0.521 nan 8.310 nan 0.000 0.529 107 C N 2.159 121.281 119.300 -0.297 0.000 2.697 107 C HA 0.457 4.917 4.460 -0.000 0.000 0.267 107 C C 1.766 176.719 174.990 -0.061 0.000 1.278 107 C CA -0.831 58.055 59.018 -0.221 0.000 1.708 107 C CB -1.741 25.838 27.740 -0.269 0.000 1.860 107 C HN 0.717 nan 8.230 nan 0.000 0.589 108 G N 0.540 109.286 108.800 -0.091 0.000 2.667 108 G HA2 0.437 4.397 3.960 -0.000 0.000 0.250 108 G HA3 0.437 4.397 3.960 -0.000 0.000 0.250 108 G C 0.217 175.069 174.900 -0.080 0.000 1.212 108 G CA 0.173 45.230 45.100 -0.072 0.000 0.874 108 G HN 0.626 nan 8.290 nan 0.000 0.561 109 A N 0.428 123.206 122.820 -0.071 0.000 2.567 109 A HA 0.254 4.574 4.320 -0.000 0.000 0.240 109 A C 1.008 178.524 177.584 -0.113 0.000 1.053 109 A CA 0.138 52.133 52.037 -0.071 0.000 0.755 109 A CB 0.026 18.994 19.000 -0.053 0.000 0.978 109 A HN 0.786 nan 8.150 nan 0.000 0.507 110 K N 2.056 122.402 120.400 -0.090 0.000 2.530 110 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 110 K C 1.215 177.738 176.600 -0.128 0.000 1.004 110 K CA 1.151 57.376 56.287 -0.103 0.000 1.071 110 K CB -0.250 32.209 32.500 -0.069 0.000 0.876 110 K HN 1.809 nan 8.250 nan 0.000 0.487 111 G N 3.637 112.338 108.800 -0.165 0.000 2.168 111 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.263 111 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.263 111 G C 0.295 175.005 174.900 -0.317 0.000 0.977 111 G CA 0.875 45.865 45.100 -0.183 0.000 0.659 111 G HN 0.732 nan 8.290 nan 0.000 0.533 112 K N -0.597 119.542 120.400 -0.434 0.000 2.619 112 K HA 0.185 4.505 4.320 -0.000 0.000 0.201 112 K C 0.557 176.574 176.600 -0.972 0.000 1.090 112 K CA -0.414 55.459 56.287 -0.690 0.000 1.063 112 K CB 0.801 33.171 32.500 -0.217 0.000 0.810 112 K HN 0.263 nan 8.250 nan 0.000 0.506 113 R N 0.950 120.960 120.500 -0.817 0.000 2.215 113 R HA 0.338 4.678 4.340 -0.000 0.000 0.337 113 R C -0.696 175.274 176.300 -0.550 0.000 1.010 113 R CA -0.225 55.563 56.100 -0.520 0.000 0.871 113 R CB 0.328 30.456 30.300 -0.286 0.000 1.134 113 R HN -0.070 nan 8.270 nan 0.000 0.477 114 F N -0.079 119.822 119.950 -0.081 0.000 2.629 114 F HA 0.653 5.180 4.527 -0.000 0.000 0.386 114 F C 0.726 176.486 175.800 -0.067 0.000 1.135 114 F CA -1.036 56.923 58.000 -0.070 0.000 1.116 114 F CB 1.549 40.505 39.000 -0.073 0.000 1.426 114 F HN 0.275 nan 8.300 nan 0.000 0.501 115 S N -0.046 115.770 115.700 0.194 0.000 2.578 115 S HA 0.482 4.952 4.470 -0.000 0.000 0.285 115 S C -1.460 173.180 174.600 0.065 0.000 1.126 115 S CA -0.818 57.434 58.200 0.087 0.000 0.878 115 S CB 0.583 63.809 63.200 0.043 0.000 1.091 115 S HN 0.582 nan 8.310 nan 0.000 0.450 116 L N 4.758 126.015 121.223 0.057 0.000 2.453 116 L HA 0.370 4.710 4.340 -0.000 0.000 0.261 116 L C -0.943 175.929 176.870 0.003 0.000 1.179 116 L CA -1.950 52.917 54.840 0.046 0.000 0.813 116 L CB 0.566 42.674 42.059 0.082 0.000 1.110 116 L HN 0.608 nan 8.230 nan 0.000 0.466 117 P HA -0.214 nan 4.420 nan 0.000 0.217 117 P C 0.698 177.774 177.300 -0.373 0.000 1.151 117 P CA 1.711 64.674 63.100 -0.228 0.000 0.849 117 P CB 0.043 31.563 31.700 -0.300 0.000 0.787 118 H N -1.318 117.764 119.070 0.021 0.000 2.488 118 H HA 0.342 4.897 4.556 -0.000 0.000 0.294 118 H C 0.329 175.669 175.328 0.020 0.000 1.088 118 H CA -0.230 55.828 56.048 0.017 0.000 1.086 118 H CB 0.181 29.952 29.762 0.015 0.000 1.569 118 H HN 0.093 nan 8.280 nan 0.000 0.548 119 S N 1.260 117.007 115.700 0.077 0.000 2.580 119 S HA 0.313 4.783 4.470 -0.000 0.000 0.274 119 S C 0.674 175.301 174.600 0.044 0.000 1.329 119 S CA -0.420 57.818 58.200 0.063 0.000 1.036 119 S CB 1.537 64.766 63.200 0.047 0.000 0.919 119 S HN 0.308 nan 8.310 nan 0.000 0.515 120 R N 1.610 122.140 120.500 0.050 0.000 2.393 120 R HA 0.614 4.954 4.340 -0.000 0.000 0.310 120 R C -1.069 175.246 176.300 0.026 0.000 0.968 120 R CA -0.276 55.857 56.100 0.056 0.000 0.867 120 R CB 0.449 30.807 30.300 0.097 0.000 1.124 120 R HN 0.586 nan 8.270 nan 0.000 0.450 121 I N 3.819 124.377 120.570 -0.019 0.000 2.498 121 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 121 I C -0.671 175.328 176.117 -0.196 0.000 1.032 121 I CA -0.776 60.464 61.300 -0.100 0.000 1.073 121 I CB 1.964 39.888 38.000 -0.127 0.000 1.251 121 I HN 0.334 nan 8.210 nan 0.000 0.426 122 M N 8.311 127.749 119.600 -0.269 0.000 2.324 122 M HA 0.563 5.043 4.480 -0.000 0.000 0.288 122 M C -1.815 174.250 176.300 -0.392 0.000 1.097 122 M CA -0.557 54.469 55.300 -0.455 0.000 0.928 122 M CB 2.357 34.492 32.600 -0.774 0.000 1.648 122 M HN 0.585 nan 8.290 nan 0.000 0.460 123 I N 2.691 123.061 120.570 -0.332 0.000 2.509 123 I HA 0.716 4.886 4.170 -0.000 0.000 0.293 123 I C -0.895 175.198 176.117 -0.040 0.000 1.020 123 I CA -0.521 60.668 61.300 -0.184 0.000 1.088 123 I CB 2.224 40.178 38.000 -0.076 0.000 1.267 123 I HN 0.903 nan 8.210 nan 0.000 0.430 124 H N 2.815 121.869 119.070 -0.026 0.000 2.928 124 H HA 0.449 5.005 4.556 -0.000 0.000 0.285 124 H C -1.637 173.689 175.328 -0.004 0.000 1.438 124 H CA -1.204 54.839 56.048 -0.010 0.000 1.176 124 H CB 1.326 31.064 29.762 -0.040 0.000 1.864 124 H HN 0.758 nan 8.280 nan 0.000 0.567 125 Q N 1.032 120.890 119.800 0.097 0.000 2.260 125 Q HA 0.438 4.778 4.340 -0.000 0.000 0.242 125 Q C -2.509 173.404 176.000 -0.145 0.000 0.932 125 Q CA -2.028 53.770 55.803 -0.009 0.000 0.891 125 Q CB 1.214 29.928 28.738 -0.039 0.000 1.222 125 Q HN 0.356 nan 8.270 nan 0.000 0.453 126 P HA -0.025 nan 4.420 nan 0.000 0.267 126 P C -1.071 176.137 177.300 -0.153 0.000 1.201 126 P CA -0.056 62.988 63.100 -0.094 0.000 0.775 126 P CB 0.498 32.162 31.700 -0.061 0.000 0.854 127 L N 1.192 122.338 121.223 -0.128 0.000 2.333 127 L HA 0.885 5.225 4.340 -0.000 0.000 0.269 127 L C 0.975 177.809 176.870 -0.061 0.000 1.010 127 L CA 0.012 54.785 54.840 -0.112 0.000 0.818 127 L CB 1.469 43.465 42.059 -0.107 0.000 1.306 127 L HN 0.797 nan 8.230 nan 0.000 0.430 128 G N -0.539 108.232 108.800 -0.049 0.000 2.428 128 G HA2 0.655 4.615 3.960 -0.000 0.000 0.304 128 G HA3 0.655 4.615 3.960 -0.000 0.000 0.304 128 G C -1.452 173.432 174.900 -0.027 0.000 1.303 128 G CA 0.033 45.113 45.100 -0.033 0.000 0.825 128 G HN 0.867 nan 8.290 nan 0.000 0.484 129 G N -1.808 106.979 108.800 -0.021 0.000 2.677 129 G HA2 0.970 4.930 3.960 -0.000 0.000 0.291 129 G HA3 0.970 4.930 3.960 -0.000 0.000 0.291 129 G C -1.117 173.774 174.900 -0.015 0.000 1.435 129 G CA 0.388 45.478 45.100 -0.017 0.000 0.826 129 G HN 2.041 nan 8.290 nan 0.000 0.491 130 A N -0.146 122.666 122.820 -0.013 0.000 2.589 130 A HA 0.883 5.203 4.320 -0.000 0.000 0.296 130 A C -1.024 176.554 177.584 -0.009 0.000 1.062 130 A CA -0.424 51.607 52.037 -0.011 0.000 0.686 130 A CB 2.116 21.109 19.000 -0.012 0.000 1.282 130 A HN 1.041 nan 8.150 nan 0.000 0.404 131 Q N 0.510 120.306 119.800 -0.008 0.000 2.435 131 Q HA 0.601 4.941 4.340 -0.000 0.000 0.282 131 Q C -0.129 175.867 176.000 -0.006 0.000 1.020 131 Q CA 0.183 55.982 55.803 -0.006 0.000 0.820 131 Q CB 2.161 30.895 28.738 -0.006 0.000 1.436 131 Q HN 2.668 nan 8.270 nan 0.000 0.395 132 G N 1.495 110.292 108.800 -0.005 0.000 2.297 132 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.209 132 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.209 132 G C -1.303 173.595 174.900 -0.005 0.000 1.267 132 G CA -0.721 44.376 45.100 -0.005 0.000 1.127 132 G HN 0.591 nan 8.290 nan 0.000 0.498 133 Q N 0.255 120.052 119.800 -0.004 0.000 2.392 133 Q HA 0.466 4.806 4.340 -0.000 0.000 0.262 133 Q C 1.773 177.770 176.000 -0.005 0.000 1.003 133 Q CA 0.217 56.017 55.803 -0.004 0.000 0.888 133 Q CB 1.255 29.991 28.738 -0.004 0.000 1.260 133 Q HN 1.162 nan 8.270 nan 0.000 0.435 134 A N 2.148 124.966 122.820 -0.004 0.000 1.903 134 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 134 A C 2.166 179.747 177.584 -0.005 0.000 1.191 134 A CA 2.314 54.349 52.037 -0.005 0.000 0.638 134 A CB -0.659 18.339 19.000 -0.004 0.000 0.823 134 A HN 0.760 nan 8.150 nan 0.000 0.451 135 S N 0.030 115.727 115.700 -0.004 0.000 2.365 135 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 135 S C 1.629 176.226 174.600 -0.005 0.000 1.039 135 S CA 1.567 59.764 58.200 -0.004 0.000 1.033 135 S CB -0.476 62.722 63.200 -0.004 0.000 0.887 135 S HN 0.657 nan 8.310 nan 0.000 0.447 136 D N 0.878 121.275 120.400 -0.005 0.000 2.183 136 D HA 0.040 4.680 4.640 -0.000 0.000 0.203 136 D C 1.889 178.185 176.300 -0.007 0.000 0.969 136 D CA 0.669 54.666 54.000 -0.006 0.000 0.842 136 D CB -0.235 40.562 40.800 -0.005 0.000 0.957 136 D HN 0.363 nan 8.370 nan 0.000 0.484 137 I N 1.263 121.829 120.570 -0.007 0.000 2.226 137 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 137 I C 2.589 178.701 176.117 -0.008 0.000 1.100 137 I CA 1.026 62.321 61.300 -0.008 0.000 1.374 137 I CB -0.133 37.863 38.000 -0.007 0.000 1.057 137 I HN -0.007 nan 8.210 nan 0.000 0.413 138 E N 1.453 121.649 120.200 -0.007 0.000 2.031 138 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 138 E C 2.378 178.974 176.600 -0.007 0.000 0.994 138 E CA 1.586 57.982 56.400 -0.007 0.000 0.800 138 E CB -0.124 29.573 29.700 -0.006 0.000 0.752 138 E HN 0.415 nan 8.360 nan 0.000 0.447 139 I N 1.320 121.886 120.570 -0.007 0.000 2.264 139 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 139 I C 2.038 178.150 176.117 -0.008 0.000 1.111 139 I CA 1.507 62.803 61.300 -0.007 0.000 1.382 139 I CB -0.558 37.439 38.000 -0.006 0.000 1.060 139 I HN 0.309 nan 8.210 nan 0.000 0.418 140 I N 0.317 120.882 120.570 -0.009 0.000 2.315 140 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 140 I C 2.786 178.895 176.117 -0.013 0.000 1.117 140 I CA 1.329 62.622 61.300 -0.011 0.000 1.404 140 I CB -0.394 37.599 38.000 -0.012 0.000 1.071 140 I HN 0.256 nan 8.210 nan 0.000 0.419 141 S N 0.994 116.686 115.700 -0.012 0.000 2.359 141 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 141 S C 1.714 176.306 174.600 -0.013 0.000 1.035 141 S CA 2.073 60.265 58.200 -0.014 0.000 1.018 141 S CB -0.496 62.697 63.200 -0.012 0.000 0.876 141 S HN 0.480 nan 8.310 nan 0.000 0.448 142 N N 0.314 119.008 118.700 -0.010 0.000 2.120 142 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 142 N C 1.831 177.335 175.510 -0.009 0.000 1.024 142 N CA 1.358 54.403 53.050 -0.009 0.000 0.852 142 N CB -0.209 38.274 38.487 -0.007 0.000 1.003 142 N HN 0.406 nan 8.380 nan 0.000 0.424 143 E N 1.599 121.792 120.200 -0.011 0.000 2.110 143 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 143 E C 1.707 178.297 176.600 -0.016 0.000 0.988 143 E CA 0.825 57.218 56.400 -0.012 0.000 0.804 143 E CB -0.229 29.463 29.700 -0.012 0.000 0.745 143 E HN 0.382 nan 8.360 nan 0.000 0.458 144 I N -0.215 120.343 120.570 -0.019 0.000 2.439 144 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 144 I C 1.748 177.851 176.117 -0.023 0.000 1.139 144 I CA 0.658 61.943 61.300 -0.025 0.000 1.438 144 I CB 0.091 38.075 38.000 -0.028 0.000 1.085 144 I HN 0.177 nan 8.210 nan 0.000 0.427 145 L N 0.327 121.540 121.223 -0.017 0.000 2.291 145 L HA -0.150 4.190 4.340 -0.000 0.000 0.214 145 L C 2.627 179.492 176.870 -0.009 0.000 1.120 145 L CA 0.753 55.585 54.840 -0.013 0.000 0.799 145 L CB -0.583 41.470 42.059 -0.010 0.000 0.925 145 L HN 0.263 nan 8.230 nan 0.000 0.446 146 R N 0.283 120.778 120.500 -0.009 0.000 2.073 146 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 146 R C 2.204 178.500 176.300 -0.006 0.000 1.120 146 R CA 1.091 57.188 56.100 -0.004 0.000 0.967 146 R CB 0.065 30.362 30.300 -0.004 0.000 0.862 146 R HN 0.191 nan 8.270 nan 0.000 0.436 147 L N 1.624 122.836 121.223 -0.018 0.000 2.093 147 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 147 L C 2.422 179.272 176.870 -0.034 0.000 1.085 147 L CA 1.687 56.507 54.840 -0.033 0.000 0.755 147 L CB -1.255 40.773 42.059 -0.052 0.000 0.904 147 L HN 0.299 nan 8.230 nan 0.000 0.435 148 K N 0.085 120.470 120.400 -0.024 0.000 2.009 148 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 148 K C 2.012 178.616 176.600 0.007 0.000 1.049 148 K CA 1.766 58.045 56.287 -0.013 0.000 0.929 148 K CB -0.284 32.209 32.500 -0.012 0.000 0.714 148 K HN 0.318 nan 8.250 nan 0.000 0.440 149 G N 1.393 110.199 108.800 0.010 0.000 2.403 149 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 149 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 149 G C 1.409 176.330 174.900 0.035 0.000 1.154 149 G CA 0.723 45.837 45.100 0.023 0.000 0.784 149 G HN 0.347 nan 8.290 nan 0.000 0.538 150 L N 0.319 121.560 121.223 0.030 0.000 2.017 150 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 150 L C 2.627 179.547 176.870 0.083 0.000 1.073 150 L CA 1.794 56.665 54.840 0.051 0.000 0.745 150 L CB -0.554 41.528 42.059 0.039 0.000 0.894 150 L HN 0.212 nan 8.230 nan 0.000 0.432 151 M N -0.598 119.029 119.600 0.045 0.000 2.254 151 M HA -0.144 4.336 4.480 -0.000 0.000 0.265 151 M C 2.014 178.422 176.300 0.179 0.000 1.066 151 M CA 1.624 56.980 55.300 0.094 0.000 1.123 151 M CB -0.524 31.992 32.600 -0.140 0.000 1.388 151 M HN 0.464 nan 8.290 nan 0.000 0.425 152 N N 0.101 118.864 118.700 0.104 0.000 2.106 152 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 152 N C 1.802 177.368 175.510 0.094 0.000 1.029 152 N CA 1.678 54.789 53.050 0.102 0.000 0.848 152 N CB -0.024 38.506 38.487 0.071 0.000 1.007 152 N HN 0.324 nan 8.380 nan 0.000 0.423 153 S N 1.016 116.765 115.700 0.081 0.000 2.383 153 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 153 S C 1.897 176.536 174.600 0.066 0.000 1.030 153 S CA 0.785 59.024 58.200 0.064 0.000 1.002 153 S CB -0.599 62.637 63.200 0.060 0.000 0.829 153 S HN 0.268 nan 8.310 nan 0.000 0.467 154 I N 1.065 121.698 120.570 0.105 0.000 2.353 154 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 154 I C 2.414 178.506 176.117 -0.041 0.000 1.119 154 I CA 0.951 62.286 61.300 0.058 0.000 1.417 154 I CB -0.347 37.733 38.000 0.134 0.000 1.078 154 I HN 0.280 nan 8.210 nan 0.000 0.421 155 L N 0.524 121.766 121.223 0.030 0.000 2.093 155 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 155 L C 2.860 179.722 176.870 -0.013 0.000 1.085 155 L CA 1.208 56.043 54.840 -0.008 0.000 0.755 155 L CB -0.593 41.528 42.059 0.104 0.000 0.904 155 L HN 0.222 nan 8.230 nan 0.000 0.435 156 A N -0.798 122.028 122.820 0.010 0.000 1.902 156 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 156 A C 2.270 179.830 177.584 -0.040 0.000 1.181 156 A CA 1.547 53.575 52.037 -0.016 0.000 0.623 156 A CB -0.510 18.492 19.000 0.003 0.000 0.818 156 A HN 0.385 nan 8.150 nan 0.000 0.443 157 Q N 0.297 120.080 119.800 -0.029 0.000 2.016 157 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 157 Q C 1.709 177.673 176.000 -0.059 0.000 0.978 157 Q CA 1.985 57.768 55.803 -0.033 0.000 0.833 157 Q CB -0.501 28.230 28.738 -0.011 0.000 0.895 157 Q HN 0.626 nan 8.270 nan 0.000 0.427 158 N N 0.367 119.014 118.700 -0.089 0.000 2.205 158 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 158 N C 1.714 177.162 175.510 -0.105 0.000 1.015 158 N CA 1.725 54.704 53.050 -0.118 0.000 0.862 158 N CB -0.232 38.134 38.487 -0.201 0.000 0.986 158 N HN 0.383 nan 8.380 nan 0.000 0.429 159 S N -2.123 113.518 115.700 -0.097 0.000 2.517 159 S HA 0.316 4.786 4.470 -0.000 0.000 0.214 159 S C 1.499 176.024 174.600 -0.125 0.000 0.991 159 S CA 0.573 58.708 58.200 -0.108 0.000 0.906 159 S CB 0.630 63.759 63.200 -0.118 0.000 0.789 159 S HN 0.383 nan 8.310 nan 0.000 0.513 160 G N 0.512 109.249 108.800 -0.105 0.000 2.199 160 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 160 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 160 G C 0.049 174.880 174.900 -0.116 0.000 0.982 160 G CA 0.342 45.385 45.100 -0.095 0.000 0.632 160 G HN 0.666 nan 8.290 nan 0.000 0.529 161 Q N 0.953 120.651 119.800 -0.169 0.000 2.492 161 Q HA 0.601 4.941 4.340 -0.000 0.000 0.238 161 Q C 0.936 176.873 176.000 -0.105 0.000 1.045 161 Q CA 0.763 56.444 55.803 -0.204 0.000 0.934 161 Q CB 0.807 29.327 28.738 -0.362 0.000 1.276 161 Q HN 0.499 nan 8.270 nan 0.000 0.521 162 S N 1.014 116.666 115.700 -0.079 0.000 2.617 162 S HA 0.128 4.598 4.470 -0.000 0.000 0.269 162 S C 0.839 175.433 174.600 -0.009 0.000 1.292 162 S CA -0.614 57.565 58.200 -0.035 0.000 1.010 162 S CB 0.422 63.607 63.200 -0.025 0.000 0.944 162 S HN 0.649 nan 8.310 nan 0.000 0.536 163 L N 3.634 124.859 121.223 0.003 0.000 1.994 163 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 163 L C 2.483 179.370 176.870 0.028 0.000 1.071 163 L CA 2.616 57.468 54.840 0.020 0.000 0.745 163 L CB -1.009 41.061 42.059 0.019 0.000 0.892 163 L HN 0.995 nan 8.230 nan 0.000 0.431 164 E N -1.445 118.767 120.200 0.019 0.000 2.118 164 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 164 E C 2.133 178.750 176.600 0.029 0.000 0.992 164 E CA 1.251 57.663 56.400 0.020 0.000 0.804 164 E CB -0.129 29.578 29.700 0.011 0.000 0.741 164 E HN 0.526 nan 8.360 nan 0.000 0.458 165 Q N 0.069 119.887 119.800 0.030 0.000 2.123 165 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 165 Q C 2.199 178.265 176.000 0.111 0.000 0.966 165 Q CA 0.719 56.553 55.803 0.052 0.000 0.845 165 Q CB 0.002 28.756 28.738 0.027 0.000 0.907 165 Q HN 0.417 nan 8.270 nan 0.000 0.439 166 I N 0.389 121.025 120.570 0.109 0.000 2.163 166 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 166 I C 2.275 178.474 176.117 0.137 0.000 1.081 166 I CA 1.226 62.629 61.300 0.172 0.000 1.353 166 I CB -1.493 36.584 38.000 0.128 0.000 1.054 166 I HN 0.030 nan 8.210 nan 0.000 0.407 167 A N 0.968 123.839 122.820 0.084 0.000 1.892 167 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 167 A C 2.351 179.963 177.584 0.045 0.000 1.188 167 A CA 1.979 54.052 52.037 0.060 0.000 0.631 167 A CB -0.639 18.384 19.000 0.038 0.000 0.822 167 A HN 0.384 nan 8.150 nan 0.000 0.447 168 K N -0.689 119.732 120.400 0.034 0.000 2.097 168 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 168 K C 1.299 177.881 176.600 -0.030 0.000 1.049 168 K CA 1.413 57.702 56.287 0.002 0.000 0.933 168 K CB -0.206 32.292 32.500 -0.004 0.000 0.717 168 K HN 0.417 nan 8.250 nan 0.000 0.442 169 D N -0.146 120.250 120.400 -0.007 0.000 2.277 169 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 169 D C 1.531 177.828 176.300 -0.007 0.000 0.962 169 D CA 1.213 55.140 54.000 -0.123 0.000 0.865 169 D CB 0.057 40.843 40.800 -0.024 0.000 0.939 169 D HN 0.312 nan 8.370 nan 0.000 0.510 170 T N -2.288 112.321 114.554 0.092 0.000 3.163 170 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 170 T C 1.211 175.954 174.700 0.071 0.000 1.056 170 T CA -0.163 62.011 62.100 0.124 0.000 0.947 170 T CB 0.472 69.428 68.868 0.146 0.000 1.016 170 T HN -0.199 nan 8.240 nan 0.000 0.554 171 D N 1.791 122.207 120.400 0.026 0.000 2.123 171 D HA -0.054 4.586 4.640 -0.000 0.000 0.196 171 D C 0.971 177.275 176.300 0.008 0.000 0.992 171 D CA 1.144 55.148 54.000 0.006 0.000 0.833 171 D CB 0.291 41.084 40.800 -0.011 0.000 0.954 171 D HN 0.444 nan 8.370 nan 0.000 0.455 172 R N -0.421 120.092 120.500 0.021 0.000 2.867 172 R HA 0.303 4.643 4.340 -0.000 0.000 0.268 172 R C -1.174 175.181 176.300 0.093 0.000 1.014 172 R CA -0.933 55.191 56.100 0.041 0.000 0.946 172 R CB 1.087 31.404 30.300 0.029 0.000 1.208 172 R HN -0.066 nan 8.270 nan 0.000 0.477 173 D N 1.781 122.253 120.400 0.120 0.000 2.581 173 D HA -0.108 4.532 4.640 -0.000 0.000 0.238 173 D C -0.960 175.409 176.300 0.115 0.000 1.145 173 D CA 1.125 55.177 54.000 0.087 0.000 0.866 173 D CB 0.127 40.976 40.800 0.083 0.000 1.151 173 D HN 0.261 nan 8.370 nan 0.000 0.500 174 F N 3.830 123.671 119.950 -0.182 0.000 2.366 174 F HA 0.268 4.795 4.527 -0.000 0.000 0.366 174 F C -0.848 174.811 175.800 -0.235 0.000 1.096 174 F CA -1.042 56.873 58.000 -0.141 0.000 1.060 174 F CB 0.362 39.273 39.000 -0.148 0.000 1.282 174 F HN 0.217 nan 8.300 nan 0.000 0.450 175 Y N 6.214 126.582 120.300 0.115 0.000 2.335 175 Y HA 0.575 5.125 4.550 -0.000 0.000 0.323 175 Y C 0.372 176.141 175.900 -0.218 0.000 1.224 175 Y CA -0.540 57.506 58.100 -0.090 0.000 1.241 175 Y CB 1.678 40.134 38.460 -0.007 0.000 1.235 175 Y HN 0.567 nan 8.280 nan 0.000 0.492 176 M N -0.358 119.192 119.600 -0.082 0.000 2.643 176 M HA 0.561 5.041 4.480 -0.000 0.000 0.276 176 M C -1.171 175.089 176.300 -0.066 0.000 1.200 176 M CA -1.028 54.189 55.300 -0.138 0.000 0.863 176 M CB 1.880 34.254 32.600 -0.377 0.000 1.711 176 M HN 0.488 nan 8.290 nan 0.000 0.492 177 S N 1.005 116.680 115.700 -0.042 0.000 2.624 177 S HA 0.682 5.152 4.470 -0.000 0.000 0.263 177 S C 1.118 175.694 174.600 -0.040 0.000 1.287 177 S CA -0.182 58.004 58.200 -0.024 0.000 0.990 177 S CB 1.274 64.466 63.200 -0.013 0.000 0.950 177 S HN 0.997 nan 8.310 nan 0.000 0.561 178 A N 0.969 123.769 122.820 -0.033 0.000 1.908 178 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 178 A C 2.166 179.733 177.584 -0.028 0.000 1.181 178 A CA 1.938 53.956 52.037 -0.031 0.000 0.627 178 A CB -0.984 17.996 19.000 -0.033 0.000 0.818 178 A HN 0.914 nan 8.150 nan 0.000 0.445 179 K N -0.366 120.016 120.400 -0.030 0.000 2.057 179 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 179 K C 1.947 178.545 176.600 -0.004 0.000 1.049 179 K CA 1.764 58.041 56.287 -0.016 0.000 0.931 179 K CB -0.152 32.336 32.500 -0.019 0.000 0.714 179 K HN 0.630 nan 8.250 nan 0.000 0.440 180 E N -0.379 119.814 120.200 -0.011 0.000 2.150 180 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 180 E C 1.879 178.476 176.600 -0.006 0.000 0.985 180 E CA 0.824 57.223 56.400 -0.001 0.000 0.814 180 E CB -0.036 29.649 29.700 -0.025 0.000 0.752 180 E HN 0.403 nan 8.360 nan 0.000 0.466 181 A N 1.822 124.615 122.820 -0.045 0.000 1.883 181 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 181 A C 2.071 179.667 177.584 0.020 0.000 1.186 181 A CA 1.703 53.714 52.037 -0.043 0.000 0.624 181 A CB -0.422 18.539 19.000 -0.065 0.000 0.822 181 A HN 0.075 nan 8.150 nan 0.000 0.444 182 K N -0.174 120.231 120.400 0.008 0.000 2.103 182 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 182 K C 1.882 178.497 176.600 0.026 0.000 1.048 182 K CA 1.770 58.063 56.287 0.009 0.000 0.930 182 K CB -0.184 32.319 32.500 0.005 0.000 0.716 182 K HN 0.669 nan 8.250 nan 0.000 0.444 183 E N -0.662 119.567 120.200 0.047 0.000 2.072 183 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 183 E C 1.883 178.539 176.600 0.094 0.000 0.985 183 E CA 1.132 57.568 56.400 0.061 0.000 0.801 183 E CB -0.209 29.536 29.700 0.076 0.000 0.750 183 E HN 0.332 nan 8.360 nan 0.000 0.452 184 Y N 0.241 120.531 120.300 -0.017 0.000 2.274 184 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 184 Y C 1.578 177.465 175.900 -0.022 0.000 1.145 184 Y CA 1.750 59.846 58.100 -0.007 0.000 1.203 184 Y CB 0.217 38.658 38.460 -0.032 0.000 0.984 184 Y HN 0.162 nan 8.280 nan 0.000 0.533 185 G N -1.396 107.431 108.800 0.044 0.000 2.168 185 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.197 185 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.197 185 G C 0.887 175.772 174.900 -0.025 0.000 0.997 185 G CA 0.253 45.332 45.100 -0.035 0.000 0.658 185 G HN 0.375 nan 8.290 nan 0.000 0.513 186 L N 0.205 121.443 121.223 0.025 0.000 2.179 186 L HA 0.347 4.687 4.340 -0.000 0.000 0.208 186 L C 1.739 178.570 176.870 -0.066 0.000 1.096 186 L CA 1.469 56.300 54.840 -0.016 0.000 0.779 186 L CB -0.223 41.838 42.059 0.003 0.000 0.922 186 L HN 0.609 nan 8.230 nan 0.000 0.443 187 I N -5.795 114.740 120.570 -0.059 0.000 3.108 187 I HA 0.364 4.534 4.170 -0.000 0.000 0.312 187 I C -0.089 175.971 176.117 -0.095 0.000 1.095 187 I CA -0.837 60.409 61.300 -0.091 0.000 1.000 187 I CB 1.691 39.656 38.000 -0.058 0.000 1.229 187 I HN -0.207 nan 8.210 nan 0.000 0.454 188 D N 0.765 121.075 120.400 -0.150 0.000 2.414 188 D HA 0.079 4.719 4.640 -0.000 0.000 0.237 188 D C 0.166 176.440 176.300 -0.044 0.000 0.975 188 D CA 1.091 55.013 54.000 -0.131 0.000 0.917 188 D CB 0.579 41.237 40.800 -0.237 0.000 1.061 188 D HN 0.491 nan 8.370 nan 0.000 0.480 189 K N 0.826 121.237 120.400 0.019 0.000 2.426 189 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 189 K C -1.532 175.178 176.600 0.183 0.000 0.941 189 K CA -0.529 55.845 56.287 0.145 0.000 0.808 189 K CB 2.836 35.498 32.500 0.270 0.000 1.265 189 K HN -0.291 nan 8.250 nan 0.000 0.432 190 V N 5.168 125.142 119.914 0.100 0.000 2.370 190 V HA 0.308 4.428 4.120 -0.000 0.000 0.279 190 V C 0.090 176.210 176.094 0.043 0.000 1.029 190 V CA -0.842 61.495 62.300 0.062 0.000 0.870 190 V CB 0.976 32.807 31.823 0.013 0.000 0.984 190 V HN 0.690 nan 8.190 nan 0.000 0.451 191 L N 4.818 126.056 121.223 0.025 0.000 2.436 191 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 191 L C 0.359 177.220 176.870 -0.015 0.000 1.168 191 L CA -0.074 54.754 54.840 -0.020 0.000 0.815 191 L CB 0.564 42.581 42.059 -0.069 0.000 1.109 191 L HN 0.579 nan 8.230 nan 0.000 0.462 192 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 192 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481