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 2zl3_1_B 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 0.000 176.304 176.300 0.007 0.000 2.045 20 D CA 0.000 54.019 54.000 0.032 0.000 0.868 20 D CB 0.000 40.836 40.800 0.061 0.000 0.688 21 I N 3.142 123.687 120.570 -0.042 0.000 2.235 21 I HA -0.029 4.141 4.170 -0.000 0.000 0.241 21 I C 1.377 177.412 176.117 -0.138 0.000 1.085 21 I CA 1.245 62.457 61.300 -0.147 0.000 1.378 21 I CB -0.251 37.569 38.000 -0.301 0.000 1.076 21 I HN 0.616 nan 8.210 nan 0.000 0.415 22 Y N 0.521 120.817 120.300 -0.007 0.000 2.193 22 Y HA -0.259 4.291 4.550 -0.000 0.000 0.285 22 Y C 2.803 178.706 175.900 0.005 0.000 1.166 22 Y CA 1.805 59.904 58.100 -0.002 0.000 1.181 22 Y CB -1.179 37.282 38.460 0.000 0.000 0.976 22 Y HN 0.145 nan 8.280 nan 0.000 0.520 23 S N -0.584 115.208 115.700 0.152 0.000 2.399 23 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 23 S C 2.082 176.723 174.600 0.067 0.000 1.022 23 S CA 0.794 59.045 58.200 0.085 0.000 0.983 23 S CB -0.127 63.103 63.200 0.050 0.000 0.803 23 S HN 0.297 nan 8.310 nan 0.000 0.480 24 R N 1.075 121.600 120.500 0.041 0.000 2.090 24 R HA 0.191 4.531 4.340 -0.000 0.000 0.228 24 R C 2.043 178.362 176.300 0.031 0.000 1.110 24 R CA 0.730 56.845 56.100 0.026 0.000 0.973 24 R CB -0.871 29.426 30.300 -0.005 0.000 0.869 24 R HN 0.412 nan 8.270 nan 0.000 0.440 25 L N 0.343 121.581 121.223 0.025 0.000 2.291 25 L HA -0.118 4.222 4.340 -0.000 0.000 0.214 25 L C 2.104 179.024 176.870 0.083 0.000 1.120 25 L CA 0.343 55.200 54.840 0.029 0.000 0.799 25 L CB -0.268 41.791 42.059 -0.000 0.000 0.925 25 L HN 0.092 nan 8.230 nan 0.000 0.446 26 L N -0.256 121.036 121.223 0.115 0.000 2.376 26 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 26 L C 2.248 179.220 176.870 0.170 0.000 1.133 26 L CA 1.518 56.453 54.840 0.158 0.000 0.816 26 L CB -0.375 41.783 42.059 0.164 0.000 0.933 26 L HN 0.083 nan 8.230 nan 0.000 0.449 27 K N -0.969 119.507 120.400 0.125 0.000 2.167 27 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 27 K C 0.688 177.334 176.600 0.077 0.000 1.052 27 K CA 0.979 57.331 56.287 0.109 0.000 0.956 27 K CB 0.042 32.590 32.500 0.080 0.000 0.735 27 K HN 0.260 nan 8.250 nan 0.000 0.451 28 D N 0.991 121.432 120.400 0.068 0.000 2.336 28 D HA 0.059 4.699 4.640 -0.000 0.000 0.228 28 D C -0.462 175.884 176.300 0.077 0.000 1.120 28 D CA 0.103 54.137 54.000 0.057 0.000 0.839 28 D CB 0.277 41.102 40.800 0.041 0.000 0.932 28 D HN 0.082 nan 8.370 nan 0.000 0.509 29 R N 0.054 120.609 120.500 0.092 0.000 3.423 29 R HA -0.163 4.177 4.340 -0.000 0.000 0.271 29 R C -0.391 175.997 176.300 0.145 0.000 1.093 29 R CA 0.453 56.616 56.100 0.105 0.000 0.730 29 R CB -2.236 28.107 30.300 0.070 0.000 1.190 29 R HN 0.290 nan 8.270 nan 0.000 0.437 30 I N 0.594 121.262 120.570 0.164 0.000 2.418 30 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 30 I C 0.007 176.251 176.117 0.212 0.000 1.008 30 I CA -1.036 60.402 61.300 0.229 0.000 1.104 30 I CB 2.099 40.201 38.000 0.170 0.000 1.264 30 I HN -0.055 nan 8.210 nan 0.000 0.438 31 V N 7.974 128.036 119.914 0.247 0.000 2.495 31 V HA 0.582 4.702 4.120 -0.000 0.000 0.298 31 V C -0.795 175.445 176.094 0.243 0.000 1.031 31 V CA -0.390 62.034 62.300 0.207 0.000 0.871 31 V CB 1.789 33.710 31.823 0.164 0.000 0.988 31 V HN 0.559 nan 8.190 nan 0.000 0.432 32 L N 6.583 127.931 121.223 0.209 0.000 2.325 32 L HA 0.570 4.910 4.340 -0.000 0.000 0.279 32 L C -0.353 176.598 176.870 0.135 0.000 1.054 32 L CA -0.525 54.440 54.840 0.209 0.000 0.804 32 L CB 1.709 43.902 42.059 0.223 0.000 1.200 32 L HN 0.567 nan 8.230 nan 0.000 0.436 33 L N 2.769 124.072 121.223 0.134 0.000 2.366 33 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 33 L C -0.559 176.359 176.870 0.080 0.000 1.010 33 L CA 0.141 55.033 54.840 0.087 0.000 0.879 33 L CB 1.439 43.549 42.059 0.086 0.000 1.228 33 L HN 0.615 nan 8.230 nan 0.000 0.439 34 S N 2.525 118.258 115.700 0.056 0.000 2.503 34 S HA 0.901 5.371 4.470 -0.000 0.000 0.301 34 S C 0.177 174.796 174.600 0.032 0.000 1.087 34 S CA 0.515 58.746 58.200 0.053 0.000 1.042 34 S CB 1.633 64.869 63.200 0.060 0.000 1.043 34 S HN 1.088 nan 8.310 nan 0.000 0.489 35 G N 3.277 112.097 108.800 0.034 0.000 2.645 35 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.239 35 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.239 35 G C -0.609 174.304 174.900 0.023 0.000 1.331 35 G CA -0.338 44.777 45.100 0.025 0.000 0.890 35 G HN 0.794 nan 8.290 nan 0.000 0.572 36 E N -0.627 119.584 120.200 0.019 0.000 2.436 36 E HA 0.256 4.606 4.350 -0.000 0.000 0.262 36 E C 0.283 176.894 176.600 0.018 0.000 1.063 36 E CA 0.481 56.892 56.400 0.018 0.000 0.944 36 E CB 0.474 30.184 29.700 0.015 0.000 0.950 36 E HN 0.410 nan 8.360 nan 0.000 0.444 37 I N 3.426 124.008 120.570 0.020 0.000 2.378 37 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 37 I C 0.258 176.385 176.117 0.017 0.000 0.992 37 I CA -0.256 61.057 61.300 0.022 0.000 1.154 37 I CB 0.750 38.768 38.000 0.031 0.000 1.315 37 I HN 0.587 nan 8.210 nan 0.000 0.448 38 N N 3.068 121.777 118.700 0.015 0.000 3.243 38 N HA 0.234 4.974 4.740 -0.000 0.000 0.280 38 N C -0.406 175.111 175.510 0.011 0.000 1.545 38 N CA -0.779 52.277 53.050 0.010 0.000 0.854 38 N CB 1.184 39.674 38.487 0.006 0.000 1.612 38 N HN 0.256 nan 8.380 nan 0.000 0.577 39 D N 0.613 121.017 120.400 0.007 0.000 2.133 39 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 39 D C 1.548 177.852 176.300 0.006 0.000 0.997 39 D CA 1.579 55.583 54.000 0.007 0.000 0.840 39 D CB -0.196 40.606 40.800 0.003 0.000 0.947 39 D HN 0.420 nan 8.370 nan 0.000 0.452 40 S N 0.177 115.878 115.700 0.002 0.000 2.361 40 S HA -0.125 4.345 4.470 -0.000 0.000 0.214 40 S C 2.451 177.051 174.600 -0.000 0.000 1.034 40 S CA 1.131 59.330 58.200 -0.002 0.000 1.025 40 S CB -0.462 62.734 63.200 -0.007 0.000 0.996 40 S HN 0.073 nan 8.310 nan 0.000 0.422 41 V N 2.570 122.483 119.914 -0.001 0.000 2.250 41 V HA -0.317 3.803 4.120 -0.000 0.000 0.253 41 V C 2.629 178.732 176.094 0.015 0.000 1.065 41 V CA 2.035 64.336 62.300 0.002 0.000 1.039 41 V CB -1.510 30.316 31.823 0.006 0.000 0.647 41 V HN 0.571 nan 8.190 nan 0.000 0.446 42 A N -0.461 122.373 122.820 0.023 0.000 1.883 42 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 42 A C 2.575 180.179 177.584 0.034 0.000 1.186 42 A CA 2.457 54.516 52.037 0.036 0.000 0.624 42 A CB -0.952 18.070 19.000 0.036 0.000 0.822 42 A HN 0.531 nan 8.150 nan 0.000 0.444 43 S N -0.733 114.980 115.700 0.022 0.000 2.370 43 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 43 S C 2.330 176.943 174.600 0.021 0.000 1.033 43 S CA 2.123 60.335 58.200 0.021 0.000 1.011 43 S CB -0.472 62.735 63.200 0.011 0.000 0.852 43 S HN 0.668 nan 8.310 nan 0.000 0.457 44 S N 0.568 116.276 115.700 0.012 0.000 2.355 44 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 44 S C 1.873 176.489 174.600 0.027 0.000 1.031 44 S CA 1.188 59.392 58.200 0.006 0.000 0.993 44 S CB -0.486 62.704 63.200 -0.016 0.000 0.859 44 S HN 0.534 nan 8.310 nan 0.000 0.453 45 I N 1.765 122.357 120.570 0.037 0.000 2.361 45 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 45 I C 2.378 178.541 176.117 0.077 0.000 1.133 45 I CA 0.874 62.210 61.300 0.061 0.000 1.413 45 I CB -1.438 36.601 38.000 0.066 0.000 1.073 45 I HN 0.225 nan 8.210 nan 0.000 0.424 46 V N 1.242 121.199 119.914 0.070 0.000 2.323 46 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 46 V C 2.804 178.955 176.094 0.095 0.000 1.041 46 V CA 1.672 64.022 62.300 0.083 0.000 1.025 46 V CB -0.878 30.986 31.823 0.068 0.000 0.656 46 V HN 0.440 nan 8.190 nan 0.000 0.451 47 A N -0.921 121.947 122.820 0.079 0.000 1.940 47 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 47 A C 2.123 179.788 177.584 0.135 0.000 1.176 47 A CA 1.951 54.041 52.037 0.088 0.000 0.631 47 A CB -0.460 18.566 19.000 0.042 0.000 0.814 47 A HN 0.648 nan 8.150 nan 0.000 0.446 48 Q N -0.790 119.084 119.800 0.123 0.000 2.230 48 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 48 Q C 1.928 178.054 176.000 0.210 0.000 0.963 48 Q CA 0.895 56.808 55.803 0.182 0.000 0.866 48 Q CB -0.167 28.652 28.738 0.135 0.000 0.931 48 Q HN 0.689 nan 8.270 nan 0.000 0.452 49 L N -0.258 121.058 121.223 0.153 0.000 2.102 49 L HA -0.126 4.214 4.340 -0.000 0.000 0.202 49 L C 2.049 178.988 176.870 0.114 0.000 1.076 49 L CA 0.364 55.278 54.840 0.124 0.000 0.761 49 L CB -0.257 41.868 42.059 0.110 0.000 0.921 49 L HN 0.251 nan 8.230 nan 0.000 0.444 50 L N -0.695 120.609 121.223 0.135 0.000 2.012 50 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 50 L C 2.530 179.473 176.870 0.122 0.000 1.073 50 L CA 1.948 56.859 54.840 0.119 0.000 0.748 50 L CB -1.296 40.846 42.059 0.138 0.000 0.891 50 L HN 0.206 nan 8.230 nan 0.000 0.431 51 F N 0.952 120.922 119.950 0.034 0.000 2.026 51 F HA -0.256 4.271 4.527 0.000 0.000 0.296 51 F C 2.471 178.285 175.800 0.023 0.000 1.133 51 F CA 1.607 59.623 58.000 0.027 0.000 1.188 51 F CB -0.618 38.401 39.000 0.031 0.000 0.968 51 F HN -0.071 nan 8.300 nan 0.000 0.476 52 L N 0.208 121.359 121.223 -0.119 0.000 2.137 52 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 52 L C 2.534 179.285 176.870 -0.199 0.000 1.085 52 L CA 1.961 56.670 54.840 -0.219 0.000 0.760 52 L CB -0.961 41.103 42.059 0.007 0.000 0.893 52 L HN 0.421 nan 8.230 nan 0.000 0.434 53 E N 0.649 120.778 120.200 -0.118 0.000 2.015 53 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 53 E C 2.260 178.777 176.600 -0.137 0.000 0.991 53 E CA 1.241 57.579 56.400 -0.104 0.000 0.802 53 E CB -0.078 29.577 29.700 -0.076 0.000 0.759 53 E HN 0.401 nan 8.360 nan 0.000 0.447 54 A N 1.000 123.734 122.820 -0.143 0.000 1.986 54 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 54 A C 2.002 179.476 177.584 -0.182 0.000 1.171 54 A CA 1.988 53.945 52.037 -0.133 0.000 0.640 54 A CB -0.716 18.228 19.000 -0.093 0.000 0.811 54 A HN 0.430 nan 8.150 nan 0.000 0.451 55 E N -0.234 119.781 120.200 -0.308 0.000 2.209 55 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 55 E C -0.089 176.406 176.600 -0.176 0.000 0.993 55 E CA 1.344 57.552 56.400 -0.320 0.000 0.819 55 E CB 0.095 29.493 29.700 -0.504 0.000 0.745 55 E HN 0.499 nan 8.360 nan 0.000 0.477 56 D N -2.008 118.307 120.400 -0.143 0.000 2.885 56 D HA -0.020 4.620 4.640 -0.000 0.000 0.146 56 D C -2.503 173.750 176.300 -0.079 0.000 1.085 56 D CA -0.447 53.498 54.000 -0.091 0.000 1.587 56 D CB 0.541 41.297 40.800 -0.074 0.000 1.317 56 D HN -0.020 nan 8.370 nan 0.000 0.759 57 P HA 0.001 nan 4.420 nan 0.000 0.261 57 P C 0.379 177.647 177.300 -0.053 0.000 1.297 57 P CA 0.649 63.707 63.100 -0.071 0.000 0.757 57 P CB 0.228 31.881 31.700 -0.080 0.000 1.149 58 E N -0.995 119.179 120.200 -0.043 0.000 2.571 58 E HA 0.116 4.466 4.350 -0.000 0.000 0.222 58 E C 0.327 176.915 176.600 -0.020 0.000 0.904 58 E CA -0.205 56.176 56.400 -0.030 0.000 1.157 58 E CB 0.503 30.187 29.700 -0.028 0.000 1.158 58 E HN 0.322 nan 8.360 nan 0.000 0.540 59 K N 1.391 121.778 120.400 -0.020 0.000 2.090 59 K HA 0.236 4.556 4.320 -0.000 0.000 0.250 59 K C -0.563 176.038 176.600 0.002 0.000 1.004 59 K CA -0.628 55.655 56.287 -0.007 0.000 0.919 59 K CB 0.773 33.269 32.500 -0.007 0.000 1.045 59 K HN -0.151 nan 8.250 nan 0.000 0.471 60 D N 1.038 121.448 120.400 0.017 0.000 2.304 60 D HA 0.289 4.929 4.640 -0.000 0.000 0.247 60 D C -0.127 176.196 176.300 0.039 0.000 1.089 60 D CA -0.111 53.906 54.000 0.028 0.000 0.910 60 D CB 0.762 41.587 40.800 0.041 0.000 1.199 60 D HN 0.247 nan 8.370 nan 0.000 0.426 61 I N 0.236 120.832 120.570 0.043 0.000 2.493 61 I HA 0.432 4.601 4.170 -0.000 0.000 0.298 61 I C 0.757 176.914 176.117 0.066 0.000 0.998 61 I CA -0.836 60.501 61.300 0.063 0.000 1.137 61 I CB 2.097 40.133 38.000 0.059 0.000 1.310 61 I HN 0.249 nan 8.210 nan 0.000 0.445 62 G N 5.741 114.606 108.800 0.108 0.000 2.415 62 G HA2 0.526 4.486 3.960 -0.000 0.000 0.317 62 G HA3 0.526 4.486 3.960 -0.000 0.000 0.317 62 G C -1.200 173.744 174.900 0.073 0.000 1.152 62 G CA -0.317 44.820 45.100 0.062 0.000 0.956 62 G HN 0.366 nan 8.290 nan 0.000 0.458 63 L N 3.820 125.007 121.223 -0.061 0.000 2.272 63 L HA 0.542 4.882 4.340 -0.000 0.000 0.284 63 L C -1.168 175.650 176.870 -0.088 0.000 1.045 63 L CA -1.490 53.363 54.840 0.021 0.000 0.842 63 L CB -0.175 41.902 42.059 0.031 0.000 1.224 63 L HN 0.444 nan 8.230 nan 0.000 0.430 64 Y N 5.478 125.826 120.300 0.081 0.000 2.316 64 Y HA 0.509 5.059 4.550 -0.000 0.000 0.331 64 Y C 0.237 176.178 175.900 0.069 0.000 1.083 64 Y CA -0.296 57.850 58.100 0.077 0.000 1.206 64 Y CB 0.854 39.359 38.460 0.075 0.000 1.195 64 Y HN 0.407 nan 8.280 nan 0.000 0.497 65 I N 3.278 123.938 120.570 0.150 0.000 2.406 65 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 65 I C -0.329 175.848 176.117 0.099 0.000 0.999 65 I CA -0.661 60.703 61.300 0.106 0.000 1.124 65 I CB 1.645 39.680 38.000 0.058 0.000 1.289 65 I HN 0.560 nan 8.210 nan 0.000 0.441 66 N N 3.847 122.600 118.700 0.088 0.000 2.673 66 N HA 0.149 4.889 4.740 -0.000 0.000 0.265 66 N C -1.382 174.161 175.510 0.055 0.000 1.709 66 N CA -0.127 52.967 53.050 0.072 0.000 0.792 66 N CB 0.943 39.479 38.487 0.082 0.000 1.286 66 N HN 0.557 nan 8.380 nan 0.000 0.506 67 S N 0.391 116.117 115.700 0.043 0.000 2.532 67 S HA 0.646 5.116 4.470 -0.000 0.000 0.301 67 S C -2.085 172.524 174.600 0.016 0.000 1.083 67 S CA -1.609 56.611 58.200 0.032 0.000 1.025 67 S CB 1.514 64.735 63.200 0.035 0.000 1.056 67 S HN 0.256 nan 8.310 nan 0.000 0.494 68 P HA 0.303 nan 4.420 nan 0.000 0.251 68 P C 0.777 178.067 177.300 -0.016 0.000 1.223 68 P CA 0.646 63.746 63.100 0.001 0.000 0.796 68 P CB 0.109 31.821 31.700 0.020 0.000 1.068 69 G N -1.179 107.620 108.800 -0.002 0.000 2.255 69 G HA2 0.350 4.310 3.960 -0.000 0.000 0.216 69 G HA3 0.350 4.310 3.960 -0.000 0.000 0.216 69 G C -0.418 174.494 174.900 0.020 0.000 1.307 69 G CA -0.168 44.934 45.100 0.002 0.000 1.162 69 G HN 0.542 nan 8.290 nan 0.000 0.494 70 G N -2.539 106.276 108.800 0.025 0.000 2.352 70 G HA2 0.522 4.482 3.960 -0.000 0.000 0.283 70 G HA3 0.522 4.482 3.960 -0.000 0.000 0.283 70 G C -0.537 174.369 174.900 0.011 0.000 1.308 70 G CA 0.503 45.615 45.100 0.020 0.000 0.892 70 G HN 1.792 nan 8.290 nan 0.000 0.504 71 V N 1.281 121.198 119.914 0.005 0.000 2.617 71 V HA 0.091 4.211 4.120 -0.000 0.000 0.304 71 V C 1.965 178.047 176.094 -0.019 0.000 1.040 71 V CA 0.721 63.018 62.300 -0.006 0.000 1.149 71 V CB 0.795 32.616 31.823 -0.004 0.000 0.914 71 V HN 0.612 nan 8.190 nan 0.000 0.487 72 I N 3.609 124.156 120.570 -0.039 0.000 2.226 72 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 72 I C 2.563 178.645 176.117 -0.060 0.000 1.100 72 I CA 1.903 63.158 61.300 -0.075 0.000 1.374 72 I CB -0.356 37.586 38.000 -0.097 0.000 1.057 72 I HN 0.953 nan 8.210 nan 0.000 0.413 73 T N -2.622 111.912 114.554 -0.033 0.000 2.962 73 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 73 T C 1.916 176.619 174.700 0.006 0.000 1.088 73 T CA 1.345 63.436 62.100 -0.014 0.000 1.127 73 T CB -0.293 68.568 68.868 -0.012 0.000 0.883 73 T HN 0.180 nan 8.240 nan 0.000 0.493 74 S N 1.615 117.319 115.700 0.006 0.000 2.338 74 S HA 0.111 4.581 4.470 -0.000 0.000 0.218 74 S C 2.506 177.134 174.600 0.047 0.000 1.032 74 S CA 1.001 59.215 58.200 0.023 0.000 0.999 74 S CB -1.173 62.038 63.200 0.018 0.000 0.905 74 S HN 0.728 nan 8.310 nan 0.000 0.439 75 G N 1.799 110.622 108.800 0.038 0.000 2.475 75 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 75 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 75 G C 1.299 176.295 174.900 0.160 0.000 1.125 75 G CA 0.708 45.857 45.100 0.082 0.000 0.755 75 G HN 0.422 nan 8.290 nan 0.000 0.565 76 L N 1.329 122.618 121.223 0.109 0.000 2.141 76 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 76 L C 3.315 180.286 176.870 0.170 0.000 1.094 76 L CA 1.390 56.345 54.840 0.192 0.000 0.763 76 L CB -0.404 41.713 42.059 0.096 0.000 0.908 76 L HN 0.465 nan 8.230 nan 0.000 0.437 77 S N 0.284 116.042 115.700 0.097 0.000 2.355 77 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 77 S C 1.941 176.595 174.600 0.090 0.000 1.031 77 S CA 0.789 59.025 58.200 0.060 0.000 0.993 77 S CB -0.655 62.567 63.200 0.036 0.000 0.859 77 S HN 0.333 nan 8.310 nan 0.000 0.453 78 I N 0.468 121.113 120.570 0.125 0.000 2.208 78 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 78 I C 2.633 178.871 176.117 0.201 0.000 1.097 78 I CA 1.981 63.367 61.300 0.143 0.000 1.363 78 I CB -0.581 37.506 38.000 0.145 0.000 1.051 78 I HN 0.313 nan 8.210 nan 0.000 0.413 79 Y N 2.195 122.564 120.300 0.116 0.000 2.060 79 Y HA -0.294 4.256 4.550 -0.000 0.000 0.276 79 Y C 2.269 178.223 175.900 0.089 0.000 1.127 79 Y CA 1.588 59.760 58.100 0.121 0.000 1.104 79 Y CB -0.827 37.774 38.460 0.234 0.000 0.983 79 Y HN 0.159 nan 8.280 nan 0.000 0.483 80 D N -0.651 119.628 120.400 -0.202 0.000 2.271 80 D HA -0.157 4.483 4.640 -0.000 0.000 0.207 80 D C 1.996 178.218 176.300 -0.130 0.000 0.983 80 D CA 1.774 55.580 54.000 -0.324 0.000 0.878 80 D CB -0.225 40.452 40.800 -0.205 0.000 0.920 80 D HN 0.437 nan 8.370 nan 0.000 0.479 81 T N 0.184 114.731 114.554 -0.011 0.000 2.904 81 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 81 T C 2.082 176.854 174.700 0.120 0.000 1.059 81 T CA 0.482 62.641 62.100 0.097 0.000 1.137 81 T CB 0.023 68.954 68.868 0.105 0.000 0.879 81 T HN 0.144 nan 8.240 nan 0.000 0.467 82 M N 1.206 120.851 119.600 0.076 0.000 2.159 82 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 82 M C 2.089 178.416 176.300 0.046 0.000 1.063 82 M CA 1.233 56.581 55.300 0.081 0.000 1.110 82 M CB -0.245 32.437 32.600 0.137 0.000 1.374 82 M HN 0.123 nan 8.290 nan 0.000 0.411 83 N N -0.294 118.393 118.700 -0.022 0.000 2.250 83 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 83 N C 1.502 177.059 175.510 0.079 0.000 1.017 83 N CA 0.954 53.993 53.050 -0.018 0.000 0.866 83 N CB -0.304 38.105 38.487 -0.130 0.000 0.985 83 N HN 0.188 nan 8.380 nan 0.000 0.429 84 F N 3.174 123.075 119.950 -0.082 0.000 2.010 84 F HA -0.051 4.476 4.527 -0.000 0.000 0.296 84 F C 1.296 177.077 175.800 -0.032 0.000 1.146 84 F CA 0.480 58.448 58.000 -0.053 0.000 1.181 84 F CB -0.951 38.022 39.000 -0.045 0.000 0.965 84 F HN -0.116 nan 8.300 nan 0.000 0.480 85 I N 0.042 120.598 120.570 -0.024 0.000 3.058 85 I HA -0.114 4.056 4.170 -0.000 0.000 0.299 85 I C 1.408 177.455 176.117 -0.117 0.000 1.238 85 I CA -0.188 61.029 61.300 -0.139 0.000 1.423 85 I CB 0.326 38.308 38.000 -0.030 0.000 1.330 85 I HN 0.238 nan 8.210 nan 0.000 0.589 86 R N 2.550 122.970 120.500 -0.133 0.000 2.062 86 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 86 R C -1.502 174.765 176.300 -0.054 0.000 1.128 86 R CA 0.451 56.494 56.100 -0.095 0.000 0.960 86 R CB -1.706 28.533 30.300 -0.101 0.000 0.855 86 R HN 0.573 nan 8.270 nan 0.000 0.432 87 P HA -0.016 nan 4.420 nan 0.000 0.267 87 P C -0.974 176.320 177.300 -0.009 0.000 1.200 87 P CA 0.276 63.361 63.100 -0.024 0.000 0.772 87 P CB 0.397 32.084 31.700 -0.020 0.000 0.855 88 D N 1.025 121.423 120.400 -0.003 0.000 2.383 88 D HA 0.112 4.752 4.640 -0.000 0.000 0.252 88 D C -0.388 175.919 176.300 0.011 0.000 1.166 88 D CA 0.269 54.271 54.000 0.002 0.000 0.879 88 D CB 0.309 41.110 40.800 0.002 0.000 1.164 88 D HN -0.072 nan 8.370 nan 0.000 0.462 89 V N 2.915 122.837 119.914 0.013 0.000 2.318 89 V HA 0.168 4.288 4.120 -0.000 0.000 0.271 89 V C 0.532 176.625 176.094 -0.002 0.000 1.030 89 V CA -0.505 61.807 62.300 0.019 0.000 0.844 89 V CB 1.127 32.973 31.823 0.038 0.000 1.015 89 V HN 0.475 nan 8.190 nan 0.000 0.460 90 S N 4.407 120.104 115.700 -0.004 0.000 2.586 90 S HA 0.598 5.068 4.470 -0.000 0.000 0.274 90 S C 0.205 174.767 174.600 -0.063 0.000 1.281 90 S CA -0.352 57.833 58.200 -0.025 0.000 1.035 90 S CB 0.948 64.179 63.200 0.051 0.000 0.962 90 S HN 0.915 nan 8.310 nan 0.000 0.512 91 T N 2.291 116.788 114.554 -0.094 0.000 2.812 91 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 91 T C -0.813 173.830 174.700 -0.095 0.000 0.990 91 T CA -0.696 61.339 62.100 -0.109 0.000 0.960 91 T CB 0.686 69.502 68.868 -0.087 0.000 0.948 91 T HN 0.349 nan 8.240 nan 0.000 0.438 92 I N 2.469 122.933 120.570 -0.176 0.000 2.418 92 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 92 I C 0.107 176.223 176.117 -0.002 0.000 1.008 92 I CA -0.743 60.501 61.300 -0.092 0.000 1.104 92 I CB 1.610 39.432 38.000 -0.296 0.000 1.264 92 I HN 0.908 nan 8.210 nan 0.000 0.438 93 C N 8.877 128.207 119.300 0.050 0.000 2.303 93 C HA 0.738 5.198 4.460 -0.000 0.000 0.341 93 C C 0.173 175.220 174.990 0.096 0.000 1.244 93 C CA -0.569 58.487 59.018 0.063 0.000 1.765 93 C CB -1.501 26.259 27.740 0.034 0.000 2.379 93 C HN 0.707 nan 8.230 nan 0.000 0.530 94 I N 5.316 125.957 120.570 0.118 0.000 2.465 94 I HA 0.781 4.951 4.170 -0.000 0.000 0.291 94 I C 0.606 176.778 176.117 0.092 0.000 1.014 94 I CA 0.324 61.695 61.300 0.118 0.000 1.093 94 I CB 1.569 39.660 38.000 0.151 0.000 1.267 94 I HN 0.911 nan 8.210 nan 0.000 0.431 95 G N 5.399 114.247 108.800 0.081 0.000 5.347 95 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.299 95 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.299 95 G C -0.035 174.901 174.900 0.060 0.000 1.492 95 G CA 0.730 45.870 45.100 0.067 0.000 0.991 95 G HN 1.289 nan 8.290 nan 0.000 0.749 96 Q N -1.616 118.216 119.800 0.053 0.000 2.702 96 Q HA 0.710 5.050 4.340 -0.000 0.000 0.289 96 Q C -1.012 175.003 176.000 0.025 0.000 0.923 96 Q CA -0.130 55.696 55.803 0.038 0.000 0.787 96 Q CB 1.319 30.083 28.738 0.044 0.000 1.476 96 Q HN 2.099 nan 8.270 nan 0.000 0.402 97 A N 0.591 123.410 122.820 -0.002 0.000 3.007 97 A HA 0.793 5.113 4.320 -0.000 0.000 0.314 97 A C -0.809 176.735 177.584 -0.066 0.000 1.153 97 A CA 0.106 52.132 52.037 -0.018 0.000 0.780 97 A CB 0.465 19.457 19.000 -0.012 0.000 1.258 97 A HN 0.976 nan 8.150 nan 0.000 0.460 98 A N 1.039 123.807 122.820 -0.087 0.000 2.269 98 A HA 0.967 5.287 4.320 -0.000 0.000 0.319 98 A C 1.165 178.618 177.584 -0.218 0.000 1.110 98 A CA 0.433 52.356 52.037 -0.190 0.000 0.847 98 A CB 0.348 19.237 19.000 -0.186 0.000 1.161 98 A HN 2.735 nan 8.150 nan 0.000 0.497 99 A N -0.065 122.496 122.820 -0.431 0.000 5.578 99 A HA -0.312 4.008 4.320 -0.000 0.000 0.312 99 A C 1.549 179.073 177.584 -0.101 0.000 1.861 99 A CA 2.443 54.229 52.037 -0.420 0.000 0.719 99 A CB -1.726 17.131 19.000 -0.238 0.000 1.323 99 A HN 2.031 nan 8.150 nan 0.000 0.387 100 M N 0.387 119.976 119.600 -0.019 0.000 2.255 100 M HA -0.069 4.411 4.480 -0.000 0.000 0.259 100 M C 1.894 178.247 176.300 0.088 0.000 1.071 100 M CA 2.820 58.136 55.300 0.026 0.000 1.074 100 M CB -1.304 31.295 32.600 -0.000 0.000 1.384 100 M HN 1.131 nan 8.290 nan 0.000 0.415 101 G N -1.163 107.653 108.800 0.026 0.000 2.422 101 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 101 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 101 G C 1.508 176.420 174.900 0.021 0.000 1.146 101 G CA 0.963 46.078 45.100 0.026 0.000 0.769 101 G HN 0.659 nan 8.290 nan 0.000 0.547 102 A N 0.152 122.971 122.820 -0.002 0.000 1.930 102 A HA 0.222 4.542 4.320 -0.000 0.000 0.215 102 A C 2.103 179.704 177.584 0.028 0.000 1.176 102 A CA 1.251 53.279 52.037 -0.015 0.000 0.632 102 A CB -0.438 18.525 19.000 -0.063 0.000 0.819 102 A HN 0.392 nan 8.150 nan 0.000 0.445 103 F N 0.794 120.692 119.950 -0.087 0.000 2.102 103 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 103 F C 1.855 177.569 175.800 -0.144 0.000 1.105 103 F CA 1.802 59.737 58.000 -0.108 0.000 1.239 103 F CB -0.250 38.691 39.000 -0.098 0.000 0.991 103 F HN 0.141 nan 8.300 nan 0.000 0.474 104 L N -0.206 121.065 121.223 0.079 0.000 2.017 104 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 104 L C 2.481 179.279 176.870 -0.121 0.000 1.073 104 L CA 1.227 56.048 54.840 -0.033 0.000 0.745 104 L CB -0.962 41.156 42.059 0.097 0.000 0.894 104 L HN 0.308 nan 8.230 nan 0.000 0.432 105 L N 0.038 121.217 121.223 -0.074 0.000 2.129 105 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 105 L C 2.652 179.440 176.870 -0.137 0.000 1.087 105 L CA 2.257 57.047 54.840 -0.084 0.000 0.757 105 L CB -0.572 41.455 42.059 -0.054 0.000 0.896 105 L HN 0.383 nan 8.230 nan 0.000 0.434 106 S N -2.898 112.688 115.700 -0.191 0.000 2.489 106 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 106 S C 1.744 176.178 174.600 -0.276 0.000 0.995 106 S CA 0.659 58.730 58.200 -0.213 0.000 0.934 106 S CB -1.377 61.697 63.200 -0.209 0.000 0.771 106 S HN 0.517 nan 8.310 nan 0.000 0.522 107 C N 2.662 121.743 119.300 -0.365 0.000 2.573 107 C HA 0.435 4.895 4.460 -0.000 0.000 0.273 107 C C 1.739 176.668 174.990 -0.102 0.000 1.346 107 C CA -0.913 57.917 59.018 -0.314 0.000 1.702 107 C CB -2.016 25.409 27.740 -0.526 0.000 1.751 107 C HN 0.703 nan 8.230 nan 0.000 0.583 108 G N 0.551 109.280 108.800 -0.118 0.000 2.664 108 G HA2 0.433 4.393 3.960 -0.000 0.000 0.242 108 G HA3 0.433 4.393 3.960 -0.000 0.000 0.242 108 G C 0.198 175.049 174.900 -0.081 0.000 1.225 108 G CA 0.122 45.169 45.100 -0.088 0.000 0.849 108 G HN 0.630 nan 8.290 nan 0.000 0.581 109 A N 1.214 123.994 122.820 -0.066 0.000 2.520 109 A HA 0.344 4.664 4.320 -0.000 0.000 0.245 109 A C 0.963 178.488 177.584 -0.098 0.000 1.072 109 A CA -0.153 51.850 52.037 -0.057 0.000 0.761 109 A CB 0.255 19.232 19.000 -0.039 0.000 1.004 109 A HN 0.502 nan 8.150 nan 0.000 0.499 110 K N 1.350 121.703 120.400 -0.078 0.000 2.466 110 K HA 0.183 4.503 4.320 -0.000 0.000 0.278 110 K C 1.356 177.891 176.600 -0.109 0.000 1.048 110 K CA 1.536 57.767 56.287 -0.093 0.000 1.088 110 K CB -0.054 32.409 32.500 -0.062 0.000 0.884 110 K HN 1.620 nan 8.250 nan 0.000 0.478 111 G N 4.183 112.889 108.800 -0.157 0.000 2.258 111 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.233 111 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.233 111 G C 0.413 175.123 174.900 -0.315 0.000 1.006 111 G CA 0.261 45.261 45.100 -0.166 0.000 0.620 111 G HN 0.583 nan 8.290 nan 0.000 0.511 112 K N 0.586 120.767 120.400 -0.366 0.000 2.699 112 K HA 0.310 4.630 4.320 -0.000 0.000 0.210 112 K C 0.361 176.487 176.600 -0.789 0.000 1.076 112 K CA -0.333 55.618 56.287 -0.560 0.000 1.109 112 K CB 0.568 32.986 32.500 -0.136 0.000 0.862 112 K HN 0.227 nan 8.250 nan 0.000 0.470 113 R N 1.000 121.006 120.500 -0.823 0.000 2.239 113 R HA 0.333 4.673 4.340 -0.000 0.000 0.332 113 R C -0.878 175.052 176.300 -0.617 0.000 0.988 113 R CA -0.376 55.404 56.100 -0.533 0.000 0.859 113 R CB 0.467 30.590 30.300 -0.294 0.000 1.148 113 R HN -0.049 nan 8.270 nan 0.000 0.482 114 F N -0.049 119.863 119.950 -0.064 0.000 2.594 114 F HA 0.623 5.150 4.527 -0.000 0.000 0.335 114 F C 0.620 176.394 175.800 -0.043 0.000 1.058 114 F CA -0.976 56.995 58.000 -0.048 0.000 0.981 114 F CB 2.021 40.993 39.000 -0.047 0.000 1.289 114 F HN 0.251 nan 8.300 nan 0.000 0.490 115 S N 0.553 116.371 115.700 0.198 0.000 2.537 115 S HA 0.642 5.112 4.470 -0.000 0.000 0.271 115 S C -1.423 173.225 174.600 0.081 0.000 1.148 115 S CA -0.749 57.513 58.200 0.103 0.000 0.868 115 S CB 0.744 63.975 63.200 0.051 0.000 1.115 115 S HN 0.586 nan 8.310 nan 0.000 0.461 116 L N 4.974 126.239 121.223 0.069 0.000 2.395 116 L HA 0.385 4.725 4.340 -0.000 0.000 0.269 116 L C -0.962 175.907 176.870 -0.003 0.000 1.133 116 L CA -1.965 52.904 54.840 0.048 0.000 0.812 116 L CB 0.612 42.718 42.059 0.078 0.000 1.125 116 L HN 0.602 nan 8.230 nan 0.000 0.452 117 P HA -0.259 nan 4.420 nan 0.000 0.220 117 P C 0.788 177.880 177.300 -0.347 0.000 1.155 117 P CA 1.832 64.783 63.100 -0.248 0.000 0.880 117 P CB -0.046 31.432 31.700 -0.369 0.000 0.790 118 H N -1.296 117.785 119.070 0.017 0.000 2.517 118 H HA 0.305 4.861 4.556 -0.000 0.000 0.282 118 H C 0.706 176.043 175.328 0.015 0.000 1.023 118 H CA -0.112 55.943 56.048 0.012 0.000 1.169 118 H CB 0.020 29.788 29.762 0.010 0.000 1.454 118 H HN 0.154 nan 8.280 nan 0.000 0.556 119 S N 1.572 117.320 115.700 0.079 0.000 2.600 119 S HA 0.298 4.768 4.470 -0.000 0.000 0.265 119 S C 0.775 175.399 174.600 0.039 0.000 1.325 119 S CA -0.494 57.743 58.200 0.062 0.000 1.002 119 S CB 1.278 64.506 63.200 0.047 0.000 0.921 119 S HN 0.294 nan 8.310 nan 0.000 0.554 120 R N 0.764 121.286 120.500 0.037 0.000 2.534 120 R HA 0.541 4.881 4.340 -0.000 0.000 0.301 120 R C -1.380 174.917 176.300 -0.004 0.000 0.961 120 R CA -0.535 55.583 56.100 0.030 0.000 0.871 120 R CB 0.942 31.288 30.300 0.077 0.000 1.170 120 R HN 0.425 nan 8.270 nan 0.000 0.446 121 I N 3.095 123.631 120.570 -0.058 0.000 2.404 121 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 121 I C 0.092 176.076 176.117 -0.221 0.000 0.992 121 I CA -0.278 60.950 61.300 -0.119 0.000 1.149 121 I CB 1.638 39.564 38.000 -0.124 0.000 1.315 121 I HN 0.305 nan 8.210 nan 0.000 0.446 122 M N 8.261 127.696 119.600 -0.275 0.000 2.271 122 M HA 0.578 5.058 4.480 -0.000 0.000 0.285 122 M C -1.753 174.338 176.300 -0.348 0.000 1.059 122 M CA -0.544 54.485 55.300 -0.452 0.000 0.940 122 M CB 1.986 34.097 32.600 -0.814 0.000 1.636 122 M HN 0.599 nan 8.290 nan 0.000 0.460 123 I N 2.426 122.857 120.570 -0.232 0.000 2.693 123 I HA 0.790 4.960 4.170 -0.000 0.000 0.303 123 I C -0.957 175.171 176.117 0.019 0.000 1.025 123 I CA -0.561 60.683 61.300 -0.093 0.000 1.086 123 I CB 2.367 40.391 38.000 0.040 0.000 1.268 123 I HN 0.928 nan 8.210 nan 0.000 0.440 124 H N 1.921 120.980 119.070 -0.019 0.000 2.932 124 H HA 0.404 4.960 4.556 -0.000 0.000 0.307 124 H C -1.798 173.519 175.328 -0.019 0.000 1.391 124 H CA -1.261 54.776 56.048 -0.019 0.000 1.130 124 H CB 1.264 30.999 29.762 -0.045 0.000 1.836 124 H HN 0.769 nan 8.280 nan 0.000 0.522 125 Q N 1.023 120.813 119.800 -0.015 0.000 2.312 125 Q HA 0.471 4.811 4.340 -0.000 0.000 0.236 125 Q C -2.474 173.342 176.000 -0.306 0.000 0.965 125 Q CA -1.953 53.787 55.803 -0.105 0.000 0.894 125 Q CB 0.993 29.680 28.738 -0.084 0.000 1.225 125 Q HN 0.382 nan 8.270 nan 0.000 0.478 126 P HA 0.117 nan 4.420 nan 0.000 0.272 126 P C -1.040 176.142 177.300 -0.196 0.000 1.254 126 P CA -0.212 62.773 63.100 -0.191 0.000 0.795 126 P CB 0.448 32.083 31.700 -0.109 0.000 1.022 127 L N -3.384 117.751 121.223 -0.147 0.000 2.582 127 L HA 0.959 5.299 4.340 -0.000 0.000 0.257 127 L C -0.069 176.761 176.870 -0.067 0.000 0.974 127 L CA -0.584 54.191 54.840 -0.109 0.000 0.851 127 L CB 1.253 43.237 42.059 -0.125 0.000 1.424 127 L HN 0.730 nan 8.230 nan 0.000 0.412 128 G N -1.099 107.671 108.800 -0.049 0.000 2.500 128 G HA2 0.738 4.698 3.960 -0.000 0.000 0.299 128 G HA3 0.738 4.698 3.960 -0.000 0.000 0.299 128 G C -1.467 173.417 174.900 -0.027 0.000 1.242 128 G CA -0.107 44.973 45.100 -0.034 0.000 0.859 128 G HN 1.100 nan 8.290 nan 0.000 0.481 129 G N -1.344 107.443 108.800 -0.021 0.000 2.706 129 G HA2 0.833 4.793 3.960 -0.000 0.000 0.297 129 G HA3 0.833 4.793 3.960 -0.000 0.000 0.297 129 G C -0.959 173.932 174.900 -0.015 0.000 1.403 129 G CA 0.497 45.587 45.100 -0.017 0.000 0.954 129 G HN 1.671 nan 8.290 nan 0.000 0.500 130 A N 0.924 123.736 122.820 -0.013 0.000 2.386 130 A HA 0.904 5.224 4.320 -0.000 0.000 0.311 130 A C -0.564 177.015 177.584 -0.010 0.000 1.068 130 A CA -0.604 51.426 52.037 -0.012 0.000 0.743 130 A CB 1.976 20.968 19.000 -0.012 0.000 1.258 130 A HN 0.580 nan 8.150 nan 0.000 0.429 131 Q N 0.379 120.174 119.800 -0.008 0.000 2.268 131 Q HA 0.560 4.900 4.340 -0.000 0.000 0.266 131 Q C -0.167 175.829 176.000 -0.006 0.000 1.006 131 Q CA 0.168 55.967 55.803 -0.007 0.000 0.824 131 Q CB 2.431 31.166 28.738 -0.006 0.000 1.306 131 Q HN 1.850 nan 8.270 nan 0.000 0.424 132 G N 1.717 110.514 108.800 -0.006 0.000 2.278 132 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.265 132 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.265 132 G C -1.315 173.582 174.900 -0.005 0.000 1.329 132 G CA -0.975 44.122 45.100 -0.005 0.000 1.017 132 G HN 0.479 nan 8.290 nan 0.000 0.472 133 Q N -0.004 119.793 119.800 -0.005 0.000 2.417 133 Q HA 0.490 4.830 4.340 -0.000 0.000 0.241 133 Q C 1.789 177.786 176.000 -0.005 0.000 1.008 133 Q CA 0.179 55.979 55.803 -0.005 0.000 0.901 133 Q CB 1.257 29.993 28.738 -0.004 0.000 1.259 133 Q HN 1.119 nan 8.270 nan 0.000 0.489 134 A N 1.582 124.399 122.820 -0.005 0.000 1.927 134 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 134 A C 2.108 179.689 177.584 -0.006 0.000 1.185 134 A CA 2.325 54.359 52.037 -0.005 0.000 0.639 134 A CB -0.638 18.360 19.000 -0.005 0.000 0.820 134 A HN 0.737 nan 8.150 nan 0.000 0.451 135 S N 0.011 115.708 115.700 -0.005 0.000 2.400 135 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 135 S C 1.486 176.082 174.600 -0.006 0.000 1.025 135 S CA 1.446 59.642 58.200 -0.005 0.000 0.993 135 S CB -0.371 62.826 63.200 -0.005 0.000 0.808 135 S HN 0.667 nan 8.310 nan 0.000 0.478 136 D N 1.047 121.443 120.400 -0.006 0.000 2.183 136 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 136 D C 1.906 178.201 176.300 -0.008 0.000 0.962 136 D CA 0.510 54.506 54.000 -0.007 0.000 0.849 136 D CB -0.173 40.623 40.800 -0.006 0.000 0.978 136 D HN 0.281 nan 8.370 nan 0.000 0.488 137 I N 1.638 122.203 120.570 -0.008 0.000 2.179 137 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 137 I C 2.482 178.593 176.117 -0.010 0.000 1.088 137 I CA 1.057 62.352 61.300 -0.009 0.000 1.357 137 I CB -1.103 36.892 38.000 -0.009 0.000 1.051 137 I HN 0.116 nan 8.210 nan 0.000 0.409 138 E N 1.367 121.561 120.200 -0.009 0.000 2.058 138 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 138 E C 2.412 179.006 176.600 -0.009 0.000 0.997 138 E CA 1.363 57.758 56.400 -0.009 0.000 0.801 138 E CB -0.071 29.624 29.700 -0.007 0.000 0.746 138 E HN 0.436 nan 8.360 nan 0.000 0.450 139 I N 0.715 121.280 120.570 -0.009 0.000 2.127 139 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 139 I C 2.459 178.569 176.117 -0.011 0.000 1.075 139 I CA 1.218 62.513 61.300 -0.009 0.000 1.334 139 I CB -0.229 37.766 38.000 -0.008 0.000 1.040 139 I HN 0.228 nan 8.210 nan 0.000 0.405 140 I N -0.213 120.350 120.570 -0.012 0.000 2.264 140 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 140 I C 2.751 178.859 176.117 -0.016 0.000 1.111 140 I CA 1.383 62.674 61.300 -0.014 0.000 1.382 140 I CB -0.374 37.617 38.000 -0.014 0.000 1.060 140 I HN 0.228 nan 8.210 nan 0.000 0.418 141 S N 1.073 116.764 115.700 -0.015 0.000 2.356 141 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 141 S C 1.895 176.485 174.600 -0.017 0.000 1.032 141 S CA 1.683 59.873 58.200 -0.017 0.000 1.005 141 S CB -0.282 62.909 63.200 -0.015 0.000 0.867 141 S HN 0.429 nan 8.310 nan 0.000 0.449 142 N N 1.085 119.777 118.700 -0.014 0.000 2.289 142 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 142 N C 1.685 177.187 175.510 -0.014 0.000 1.016 142 N CA 1.155 54.197 53.050 -0.013 0.000 0.872 142 N CB -0.520 37.961 38.487 -0.010 0.000 0.973 142 N HN 0.516 nan 8.380 nan 0.000 0.433 143 E N 1.272 121.463 120.200 -0.015 0.000 2.152 143 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 143 E C 1.848 178.435 176.600 -0.022 0.000 0.983 143 E CA 0.464 56.854 56.400 -0.017 0.000 0.818 143 E CB -0.235 29.455 29.700 -0.016 0.000 0.758 143 E HN 0.371 nan 8.360 nan 0.000 0.467 144 I N -0.474 120.081 120.570 -0.025 0.000 2.406 144 I HA -0.124 4.046 4.170 -0.000 0.000 0.249 144 I C 1.852 177.950 176.117 -0.033 0.000 1.122 144 I CA 0.465 61.745 61.300 -0.033 0.000 1.431 144 I CB 0.110 38.089 38.000 -0.036 0.000 1.087 144 I HN 0.138 nan 8.210 nan 0.000 0.424 145 L N 0.312 121.520 121.223 -0.026 0.000 2.083 145 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 145 L C 2.696 179.555 176.870 -0.019 0.000 1.083 145 L CA 1.178 56.005 54.840 -0.023 0.000 0.752 145 L CB -0.644 41.404 42.059 -0.018 0.000 0.899 145 L HN 0.236 nan 8.230 nan 0.000 0.433 146 R N 0.659 121.150 120.500 -0.016 0.000 2.080 146 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 146 R C 2.362 178.653 176.300 -0.014 0.000 1.137 146 R CA 1.518 57.611 56.100 -0.011 0.000 0.943 146 R CB -0.278 30.017 30.300 -0.009 0.000 0.846 146 R HN 0.287 nan 8.270 nan 0.000 0.431 147 L N 0.939 122.147 121.223 -0.025 0.000 2.079 147 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 147 L C 2.758 179.601 176.870 -0.045 0.000 1.081 147 L CA 1.670 56.486 54.840 -0.040 0.000 0.752 147 L CB -0.514 41.511 42.059 -0.055 0.000 0.896 147 L HN 0.326 nan 8.230 nan 0.000 0.433 148 K N 0.314 120.691 120.400 -0.039 0.000 2.057 148 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 148 K C 2.012 178.606 176.600 -0.010 0.000 1.049 148 K CA 1.584 57.852 56.287 -0.033 0.000 0.931 148 K CB -0.282 32.199 32.500 -0.032 0.000 0.714 148 K HN 0.319 nan 8.250 nan 0.000 0.440 149 G N 1.286 110.084 108.800 -0.003 0.000 2.403 149 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 149 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 149 G C 1.388 176.304 174.900 0.027 0.000 1.154 149 G CA 0.564 45.671 45.100 0.012 0.000 0.784 149 G HN 0.297 nan 8.290 nan 0.000 0.538 150 L N 0.443 121.680 121.223 0.023 0.000 2.017 150 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 150 L C 2.715 179.635 176.870 0.084 0.000 1.073 150 L CA 1.704 56.573 54.840 0.049 0.000 0.745 150 L CB -0.363 41.718 42.059 0.036 0.000 0.894 150 L HN 0.205 nan 8.230 nan 0.000 0.432 151 M N -1.075 118.545 119.600 0.033 0.000 2.349 151 M HA -0.095 4.385 4.480 -0.000 0.000 0.266 151 M C 1.647 178.044 176.300 0.162 0.000 1.076 151 M CA 0.874 56.213 55.300 0.065 0.000 1.126 151 M CB -0.355 32.127 32.600 -0.197 0.000 1.392 151 M HN 0.289 nan 8.290 nan 0.000 0.440 152 N N -0.011 118.745 118.700 0.092 0.000 2.270 152 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 152 N C 1.808 177.373 175.510 0.092 0.000 1.016 152 N CA 1.191 54.296 53.050 0.092 0.000 0.870 152 N CB -0.192 38.327 38.487 0.053 0.000 0.979 152 N HN 0.185 nan 8.380 nan 0.000 0.431 153 S N 0.510 116.261 115.700 0.085 0.000 2.348 153 S HA -0.025 4.445 4.470 -0.000 0.000 0.221 153 S C 1.893 176.543 174.600 0.084 0.000 1.033 153 S CA 0.889 59.133 58.200 0.073 0.000 1.010 153 S CB -0.337 62.906 63.200 0.071 0.000 0.891 153 S HN 0.261 nan 8.310 nan 0.000 0.442 154 I N 0.855 121.504 120.570 0.133 0.000 2.286 154 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 154 I C 2.348 178.473 176.117 0.013 0.000 1.115 154 I CA 0.742 62.101 61.300 0.098 0.000 1.392 154 I CB -0.354 37.766 38.000 0.200 0.000 1.065 154 I HN 0.312 nan 8.210 nan 0.000 0.418 155 L N 0.879 122.160 121.223 0.097 0.000 2.141 155 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 155 L C 2.537 179.437 176.870 0.050 0.000 1.094 155 L CA 1.915 56.797 54.840 0.070 0.000 0.763 155 L CB -0.697 41.464 42.059 0.169 0.000 0.908 155 L HN 0.183 nan 8.230 nan 0.000 0.437 156 A N -1.560 121.290 122.820 0.049 0.000 1.854 156 A HA -0.226 4.094 4.320 -0.000 0.000 0.214 156 A C 2.256 179.835 177.584 -0.008 0.000 1.192 156 A CA 1.414 53.462 52.037 0.020 0.000 0.611 156 A CB -0.606 18.405 19.000 0.018 0.000 0.832 156 A HN 0.495 nan 8.150 nan 0.000 0.442 157 Q N -0.340 119.459 119.800 -0.002 0.000 2.112 157 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 157 Q C 1.727 177.708 176.000 -0.032 0.000 0.987 157 Q CA 2.014 57.810 55.803 -0.011 0.000 0.858 157 Q CB -0.164 28.578 28.738 0.007 0.000 0.905 157 Q HN 0.657 nan 8.270 nan 0.000 0.420 158 N N -0.559 118.109 118.700 -0.053 0.000 2.309 158 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 158 N C 1.583 177.055 175.510 -0.062 0.000 1.018 158 N CA 1.527 54.528 53.050 -0.082 0.000 0.876 158 N CB -0.041 38.352 38.487 -0.156 0.000 0.972 158 N HN 0.310 nan 8.380 nan 0.000 0.434 159 S N -2.488 113.186 115.700 -0.043 0.000 2.497 159 S HA 0.342 4.812 4.470 -0.000 0.000 0.218 159 S C 1.551 176.098 174.600 -0.088 0.000 1.023 159 S CA 0.465 58.638 58.200 -0.045 0.000 0.913 159 S CB 0.619 63.819 63.200 -0.000 0.000 0.800 159 S HN 0.350 nan 8.310 nan 0.000 0.505 160 G N 0.835 109.587 108.800 -0.079 0.000 2.195 160 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 160 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 160 G C -0.008 174.826 174.900 -0.110 0.000 0.984 160 G CA -0.006 45.044 45.100 -0.084 0.000 0.633 160 G HN 0.499 nan 8.290 nan 0.000 0.525 161 Q N 1.090 120.798 119.800 -0.153 0.000 2.368 161 Q HA 0.519 4.859 4.340 -0.000 0.000 0.237 161 Q C 1.010 176.957 176.000 -0.088 0.000 0.987 161 Q CA 0.483 56.179 55.803 -0.178 0.000 0.896 161 Q CB 1.349 29.912 28.738 -0.292 0.000 1.241 161 Q HN 0.806 nan 8.270 nan 0.000 0.485 162 S N 0.150 115.808 115.700 -0.070 0.000 2.614 162 S HA 0.199 4.669 4.470 -0.000 0.000 0.265 162 S C 1.389 175.978 174.600 -0.018 0.000 1.303 162 S CA -0.610 57.567 58.200 -0.037 0.000 1.000 162 S CB 0.440 63.621 63.200 -0.033 0.000 0.935 162 S HN 0.600 nan 8.310 nan 0.000 0.551 163 L N 0.660 121.879 121.223 -0.007 0.000 2.042 163 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 163 L C 2.706 179.578 176.870 0.003 0.000 1.076 163 L CA 1.708 56.552 54.840 0.006 0.000 0.749 163 L CB -0.786 41.277 42.059 0.007 0.000 0.893 163 L HN 0.692 nan 8.230 nan 0.000 0.432 164 E N -0.386 119.810 120.200 -0.005 0.000 2.077 164 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 164 E C 2.020 178.613 176.600 -0.012 0.000 0.989 164 E CA 1.048 57.443 56.400 -0.009 0.000 0.800 164 E CB -0.261 29.432 29.700 -0.012 0.000 0.746 164 E HN 0.301 nan 8.360 nan 0.000 0.452 165 Q N 0.296 120.087 119.800 -0.015 0.000 2.084 165 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 165 Q C 1.917 177.923 176.000 0.010 0.000 0.978 165 Q CA 1.245 57.040 55.803 -0.014 0.000 0.844 165 Q CB -0.192 28.526 28.738 -0.034 0.000 0.898 165 Q HN 0.229 nan 8.270 nan 0.000 0.426 166 I N 0.462 121.052 120.570 0.033 0.000 2.163 166 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 166 I C 2.192 178.324 176.117 0.025 0.000 1.085 166 I CA 1.466 62.808 61.300 0.069 0.000 1.347 166 I CB -1.810 36.239 38.000 0.082 0.000 1.044 166 I HN 0.315 nan 8.210 nan 0.000 0.408 167 A N 0.791 123.616 122.820 0.010 0.000 1.883 167 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 167 A C 2.468 180.037 177.584 -0.026 0.000 1.186 167 A CA 2.205 54.240 52.037 -0.004 0.000 0.624 167 A CB -0.696 18.301 19.000 -0.005 0.000 0.822 167 A HN 0.417 nan 8.150 nan 0.000 0.444 168 K N -0.844 119.533 120.400 -0.038 0.000 2.103 168 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 168 K C 0.963 177.491 176.600 -0.119 0.000 1.048 168 K CA 1.798 58.047 56.287 -0.063 0.000 0.930 168 K CB -0.137 32.328 32.500 -0.058 0.000 0.716 168 K HN 0.441 nan 8.250 nan 0.000 0.444 169 D N -0.625 119.672 120.400 -0.172 0.000 2.271 169 D HA -0.061 4.579 4.640 -0.000 0.000 0.206 169 D C 1.570 177.738 176.300 -0.219 0.000 0.967 169 D CA 1.342 55.115 54.000 -0.378 0.000 0.867 169 D CB 0.235 40.613 40.800 -0.702 0.000 0.960 169 D HN 0.403 nan 8.370 nan 0.000 0.509 170 T N -1.744 112.771 114.554 -0.065 0.000 3.129 170 T HA -0.054 4.296 4.350 -0.000 0.000 0.251 170 T C 1.380 176.091 174.700 0.018 0.000 1.117 170 T CA 0.117 62.234 62.100 0.027 0.000 1.034 170 T CB 0.301 69.207 68.868 0.062 0.000 0.968 170 T HN -0.032 nan 8.240 nan 0.000 0.526 171 D N 1.614 122.004 120.400 -0.017 0.000 2.158 171 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 171 D C 0.788 177.089 176.300 0.002 0.000 0.995 171 D CA 0.866 54.857 54.000 -0.015 0.000 0.846 171 D CB 0.324 41.110 40.800 -0.024 0.000 0.941 171 D HN 0.477 nan 8.370 nan 0.000 0.456 172 R N -0.122 120.394 120.500 0.027 0.000 2.799 172 R HA 0.203 4.543 4.340 -0.000 0.000 0.270 172 R C -1.169 175.200 176.300 0.115 0.000 1.010 172 R CA -0.877 55.260 56.100 0.061 0.000 0.916 172 R CB 1.048 31.384 30.300 0.060 0.000 1.228 172 R HN -0.124 nan 8.270 nan 0.000 0.469 173 D N 1.715 122.200 120.400 0.142 0.000 2.570 173 D HA -0.096 4.544 4.640 -0.000 0.000 0.243 173 D C -0.845 175.550 176.300 0.158 0.000 1.171 173 D CA 0.992 55.058 54.000 0.111 0.000 0.879 173 D CB 0.063 40.950 40.800 0.145 0.000 1.143 173 D HN 0.157 nan 8.370 nan 0.000 0.511 174 F N 4.807 124.671 119.950 -0.143 0.000 2.291 174 F HA 0.255 4.782 4.527 -0.000 0.000 0.368 174 F C -1.151 174.524 175.800 -0.209 0.000 1.085 174 F CA -1.134 56.797 58.000 -0.116 0.000 1.165 174 F CB -0.237 38.686 39.000 -0.129 0.000 1.429 174 F HN 0.154 nan 8.300 nan 0.000 0.503 175 Y N 6.517 126.679 120.300 -0.231 0.000 2.304 175 Y HA 0.531 5.081 4.550 -0.000 0.000 0.328 175 Y C 0.500 176.113 175.900 -0.478 0.000 1.123 175 Y CA -0.368 57.553 58.100 -0.299 0.000 1.218 175 Y CB 1.119 39.495 38.460 -0.140 0.000 1.207 175 Y HN 0.567 nan 8.280 nan 0.000 0.495 176 M N 0.617 120.041 119.600 -0.293 0.000 2.520 176 M HA 0.612 5.092 4.480 -0.000 0.000 0.280 176 M C -0.955 175.256 176.300 -0.149 0.000 1.232 176 M CA -1.029 54.090 55.300 -0.301 0.000 0.892 176 M CB 2.125 34.404 32.600 -0.535 0.000 1.728 176 M HN 0.494 nan 8.290 nan 0.000 0.475 177 S N 1.377 117.017 115.700 -0.100 0.000 2.614 177 S HA 0.639 5.109 4.470 -0.000 0.000 0.265 177 S C 1.128 175.693 174.600 -0.058 0.000 1.303 177 S CA -0.053 58.113 58.200 -0.055 0.000 1.000 177 S CB 1.401 64.578 63.200 -0.038 0.000 0.935 177 S HN 1.026 nan 8.310 nan 0.000 0.551 178 A N 1.873 124.669 122.820 -0.040 0.000 1.892 178 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 178 A C 2.188 179.760 177.584 -0.021 0.000 1.188 178 A CA 2.172 54.192 52.037 -0.029 0.000 0.631 178 A CB -1.172 17.816 19.000 -0.021 0.000 0.822 178 A HN 0.965 nan 8.150 nan 0.000 0.447 179 K N -0.362 120.022 120.400 -0.025 0.000 2.032 179 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 179 K C 1.985 178.586 176.600 0.002 0.000 1.048 179 K CA 1.857 58.137 56.287 -0.012 0.000 0.927 179 K CB -0.179 32.309 32.500 -0.019 0.000 0.712 179 K HN 0.675 nan 8.250 nan 0.000 0.441 180 E N -0.343 119.850 120.200 -0.011 0.000 2.106 180 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 180 E C 1.965 178.580 176.600 0.025 0.000 0.984 180 E CA 0.864 57.266 56.400 0.004 0.000 0.806 180 E CB -0.103 29.572 29.700 -0.041 0.000 0.750 180 E HN 0.407 nan 8.360 nan 0.000 0.458 181 A N 1.836 124.645 122.820 -0.018 0.000 1.940 181 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 181 A C 2.105 179.731 177.584 0.071 0.000 1.176 181 A CA 1.250 53.288 52.037 0.002 0.000 0.631 181 A CB -0.249 18.727 19.000 -0.040 0.000 0.814 181 A HN -0.050 nan 8.150 nan 0.000 0.446 182 K N 0.620 121.046 120.400 0.044 0.000 2.001 182 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 182 K C 1.841 178.476 176.600 0.058 0.000 1.048 182 K CA 1.816 58.127 56.287 0.039 0.000 0.932 182 K CB -0.451 32.063 32.500 0.024 0.000 0.715 182 K HN 0.819 nan 8.250 nan 0.000 0.437 183 E N -1.378 118.865 120.200 0.072 0.000 2.515 183 E HA -0.187 4.163 4.350 -0.000 0.000 0.201 183 E C 1.479 178.147 176.600 0.114 0.000 1.071 183 E CA 0.696 57.140 56.400 0.074 0.000 0.880 183 E CB -0.307 29.435 29.700 0.070 0.000 0.828 183 E HN 0.307 nan 8.360 nan 0.000 0.540 184 Y N 0.709 121.021 120.300 0.020 0.000 2.476 184 Y HA 0.209 4.759 4.550 0.000 0.000 0.283 184 Y C 1.674 177.586 175.900 0.020 0.000 1.109 184 Y CA 1.115 59.240 58.100 0.042 0.000 1.246 184 Y CB 0.887 39.391 38.460 0.073 0.000 1.068 184 Y HN 0.194 nan 8.280 nan 0.000 0.552 185 G N -0.954 107.897 108.800 0.085 0.000 2.184 185 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.206 185 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.206 185 G C 0.701 175.622 174.900 0.035 0.000 0.995 185 G CA 0.364 45.468 45.100 0.008 0.000 0.651 185 G HN 0.240 nan 8.290 nan 0.000 0.511 186 L N 0.948 122.236 121.223 0.109 0.000 2.093 186 L HA 0.389 4.729 4.340 -0.000 0.000 0.208 186 L C 1.728 178.582 176.870 -0.027 0.000 1.085 186 L CA 2.043 56.915 54.840 0.052 0.000 0.755 186 L CB -0.402 41.701 42.059 0.073 0.000 0.904 186 L HN 0.692 nan 8.230 nan 0.000 0.435 187 I N -6.104 114.450 120.570 -0.027 0.000 2.934 187 I HA 0.381 4.551 4.170 -0.000 0.000 0.306 187 I C 0.167 176.238 176.117 -0.078 0.000 1.110 187 I CA -0.750 60.505 61.300 -0.075 0.000 1.019 187 I CB 1.822 39.791 38.000 -0.052 0.000 1.227 187 I HN -0.222 nan 8.210 nan 0.000 0.434 188 D N 1.175 121.489 120.400 -0.143 0.000 2.259 188 D HA 0.044 4.684 4.640 -0.000 0.000 0.216 188 D C 0.313 176.587 176.300 -0.043 0.000 0.961 188 D CA 1.168 55.096 54.000 -0.119 0.000 0.878 188 D CB 0.579 41.256 40.800 -0.205 0.000 1.009 188 D HN 0.440 nan 8.370 nan 0.000 0.490 189 K N 1.065 121.462 120.400 -0.005 0.000 2.525 189 K HA 0.294 4.614 4.320 -0.000 0.000 0.254 189 K C -1.645 175.071 176.600 0.193 0.000 0.934 189 K CA -0.457 55.914 56.287 0.139 0.000 0.802 189 K CB 2.943 35.610 32.500 0.279 0.000 1.295 189 K HN -0.286 nan 8.250 nan 0.000 0.433 190 V N 5.716 125.698 119.914 0.113 0.000 2.353 190 V HA 0.212 4.332 4.120 -0.000 0.000 0.264 190 V C 0.731 176.865 176.094 0.067 0.000 1.049 190 V CA -0.658 61.690 62.300 0.080 0.000 0.896 190 V CB 0.723 32.560 31.823 0.023 0.000 1.025 190 V HN 0.667 nan 8.190 nan 0.000 0.475 191 L N 4.933 126.196 121.223 0.068 0.000 2.717 191 L HA 0.007 4.347 4.340 -0.000 0.000 0.281 191 L C 0.778 177.644 176.870 -0.007 0.000 1.329 191 L CA 0.282 55.121 54.840 -0.002 0.000 1.202 191 L CB -0.486 41.544 42.059 -0.049 0.000 1.425 191 L HN 0.696 nan 8.230 nan 0.000 0.438 192 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 192 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481