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 2jbf_1_D DATA FIRST_RESID 2 DATA SEQUENCE PAPEAPTSTL PPERPLTNLQ QQIQQLVSRQ PNLTAGLYFF NLDSGASLNV DATA SEQUENCE GGDQVFPAAS TIKFPILVAF FKAVDEGRVT LQERLTMRPD LIAPEAGTLQ DATA SEQUENCE YQKPNSQYAA LEVAELMITI SDNTATNMII DRLGGAAELN QQFQEWGLEN DATA SEQUENCE TVINNPEPDM KGTNTTSPRD LATLMLKIGQ GEILSPRSRD RLLDIMRRTV DATA SEQUENCE TNTLLPAGLG KGATIAHKTG DIGIVVGDAG MVDMPNGQRY VAAMMVKRPY DATA SEQUENCE NDPRGSELIR QVSRMVYQAF EKLS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 A N 1.293 124.115 122.820 0.002 0.000 2.531 3 A HA 0.498 4.819 4.320 0.000 0.000 0.236 3 A C -1.816 175.770 177.584 0.002 0.000 1.062 3 A CA -0.189 51.849 52.037 0.002 0.000 0.760 3 A CB -1.306 17.696 19.000 0.002 0.000 0.995 3 A HN 0.376 nan 8.150 nan 0.000 0.501 4 P HA 0.221 nan 4.420 nan 0.000 0.271 4 P C -0.195 177.106 177.300 0.001 0.000 1.216 4 P CA -0.098 63.003 63.100 0.002 0.000 0.776 4 P CB 0.898 32.599 31.700 0.002 0.000 0.881 5 E N 0.243 120.443 120.200 0.001 0.000 2.498 5 E HA 0.361 4.711 4.350 0.000 0.000 0.203 5 E C 0.320 176.920 176.600 -0.000 0.000 1.013 5 E CA -0.003 56.398 56.400 0.000 0.000 0.927 5 E CB 0.771 30.471 29.700 0.001 0.000 1.012 5 E HN 0.600 nan 8.360 nan 0.000 0.482 6 A N 1.789 124.609 122.820 -0.001 0.000 2.604 6 A HA 0.580 4.901 4.320 0.000 0.000 0.295 6 A C -2.625 174.958 177.584 -0.001 0.000 1.067 6 A CA -1.150 50.886 52.037 -0.002 0.000 0.683 6 A CB 0.810 19.808 19.000 -0.003 0.000 1.281 6 A HN -0.090 nan 8.150 nan 0.000 0.407 7 P HA 0.435 nan 4.420 nan 0.000 0.274 7 P C 0.217 177.516 177.300 -0.002 0.000 1.231 7 P CA 0.078 63.177 63.100 -0.001 0.000 0.790 7 P CB 0.669 32.368 31.700 -0.001 0.000 0.951 8 T N -1.485 113.069 114.554 -0.001 0.000 2.849 8 T HA 0.289 4.640 4.350 0.000 0.000 0.284 8 T C 0.286 174.985 174.700 -0.002 0.000 1.004 8 T CA -0.606 61.493 62.100 -0.003 0.000 1.021 8 T CB 0.223 69.090 68.868 -0.002 0.000 1.013 8 T HN 0.268 nan 8.240 nan 0.000 0.527 9 S N 0.924 116.621 115.700 -0.004 0.000 2.457 9 S HA 0.469 4.939 4.470 0.000 0.000 0.289 9 S C 0.125 174.725 174.600 0.001 0.000 1.163 9 S CA -0.604 57.595 58.200 -0.001 0.000 1.078 9 S CB 1.073 64.271 63.200 -0.003 0.000 0.987 9 S HN 0.887 nan 8.310 nan 0.000 0.482 10 T N 3.515 118.073 114.554 0.007 0.000 2.882 10 T HA 0.435 4.785 4.350 0.000 0.000 0.287 10 T C -0.288 174.426 174.700 0.023 0.000 0.992 10 T CA -0.614 61.493 62.100 0.011 0.000 1.076 10 T CB 0.219 69.095 68.868 0.014 0.000 0.961 10 T HN 0.362 nan 8.240 nan 0.000 0.490 11 L N 8.202 129.441 121.223 0.026 0.000 2.367 11 L HA 0.427 4.767 4.340 0.000 0.000 0.275 11 L C -1.733 175.189 176.870 0.087 0.000 1.129 11 L CA -1.413 53.462 54.840 0.058 0.000 0.839 11 L CB 0.435 42.509 42.059 0.025 0.000 1.133 11 L HN 0.541 nan 8.230 nan 0.000 0.453 12 P HA 0.234 nan 4.420 nan 0.000 0.272 12 P C -2.665 174.709 177.300 0.124 0.000 1.230 12 P CA -1.335 61.817 63.100 0.088 0.000 0.788 12 P CB -0.496 31.236 31.700 0.055 0.000 0.949 13 P HA 0.052 nan 4.420 nan 0.000 0.264 13 P C 0.103 177.454 177.300 0.085 0.000 1.183 13 P CA 0.364 63.513 63.100 0.081 0.000 0.763 13 P CB 0.201 31.925 31.700 0.040 0.000 0.807 14 E N 3.289 123.573 120.200 0.138 0.000 2.414 14 E HA 0.001 4.351 4.350 0.000 0.000 0.263 14 E C -0.322 176.265 176.600 -0.021 0.000 1.000 14 E CA -0.132 56.316 56.400 0.082 0.000 0.914 14 E CB 0.354 30.194 29.700 0.233 0.000 0.948 14 E HN 0.291 nan 8.360 nan 0.000 0.444 15 R N 5.129 125.555 120.500 -0.124 0.000 2.513 15 R HA 0.297 4.637 4.340 0.000 0.000 0.283 15 R C -2.524 173.710 176.300 -0.111 0.000 1.535 15 R CA -2.002 54.039 56.100 -0.097 0.000 1.315 15 R CB 1.125 31.360 30.300 -0.108 0.000 1.163 15 R HN 0.344 nan 8.270 nan 0.000 0.573 16 P HA -0.038 nan 4.420 nan 0.000 0.264 16 P C -0.230 177.036 177.300 -0.057 0.000 1.193 16 P CA 0.119 63.187 63.100 -0.053 0.000 0.763 16 P CB 0.695 32.390 31.700 -0.008 0.000 0.810 17 L N 3.481 124.663 121.223 -0.068 0.000 2.389 17 L HA 0.099 4.440 4.340 0.000 0.000 0.265 17 L C 1.786 178.619 176.870 -0.062 0.000 1.167 17 L CA -0.059 54.741 54.840 -0.068 0.000 1.045 17 L CB -0.311 41.697 42.059 -0.084 0.000 1.351 17 L HN 0.491 nan 8.230 nan 0.000 0.419 18 T N -1.969 112.559 114.554 -0.044 0.000 2.867 18 T HA -0.143 4.207 4.350 0.000 0.000 0.268 18 T C 1.337 176.016 174.700 -0.036 0.000 1.057 18 T CA 1.374 63.456 62.100 -0.031 0.000 1.136 18 T CB -0.088 68.769 68.868 -0.018 0.000 0.874 18 T HN 0.495 nan 8.240 nan 0.000 0.466 19 N N 1.213 119.887 118.700 -0.043 0.000 2.135 19 N HA 0.097 4.837 4.740 0.000 0.000 0.186 19 N C 1.692 177.166 175.510 -0.060 0.000 1.027 19 N CA 0.938 53.961 53.050 -0.045 0.000 0.849 19 N CB -0.394 38.066 38.487 -0.045 0.000 1.002 19 N HN 0.156 nan 8.380 nan 0.000 0.425 20 L N 1.557 122.730 121.223 -0.083 0.000 2.079 20 L HA -0.193 4.147 4.340 0.000 0.000 0.210 20 L C 2.221 179.028 176.870 -0.104 0.000 1.081 20 L CA 1.684 56.455 54.840 -0.115 0.000 0.752 20 L CB -0.662 41.296 42.059 -0.168 0.000 0.896 20 L HN 0.245 nan 8.230 nan 0.000 0.433 21 Q N -1.093 118.658 119.800 -0.082 0.000 2.061 21 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 21 Q C 2.258 178.239 176.000 -0.033 0.000 0.984 21 Q CA 2.171 57.942 55.803 -0.053 0.000 0.846 21 Q CB -0.090 28.630 28.738 -0.029 0.000 0.902 21 Q HN 0.665 nan 8.270 nan 0.000 0.421 22 Q N -0.295 119.487 119.800 -0.030 0.000 2.119 22 Q HA -0.223 4.117 4.340 0.000 0.000 0.201 22 Q C 2.074 178.059 176.000 -0.025 0.000 0.972 22 Q CA 1.464 57.255 55.803 -0.020 0.000 0.847 22 Q CB -0.084 28.644 28.738 -0.017 0.000 0.903 22 Q HN 0.442 nan 8.270 nan 0.000 0.433 23 Q N 0.677 120.452 119.800 -0.041 0.000 2.084 23 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 23 Q C 2.022 177.995 176.000 -0.044 0.000 0.978 23 Q CA 1.133 56.909 55.803 -0.045 0.000 0.844 23 Q CB -0.001 28.700 28.738 -0.061 0.000 0.898 23 Q HN 0.423 nan 8.270 nan 0.000 0.426 24 I N 0.484 121.021 120.570 -0.056 0.000 2.179 24 I HA -0.282 3.888 4.170 0.000 0.000 0.242 24 I C 2.557 178.666 176.117 -0.012 0.000 1.088 24 I CA 1.256 62.528 61.300 -0.047 0.000 1.357 24 I CB -0.302 37.657 38.000 -0.068 0.000 1.051 24 I HN 0.298 nan 8.210 nan 0.000 0.409 25 Q N 1.020 120.818 119.800 -0.003 0.000 2.096 25 Q HA -0.285 4.056 4.340 0.000 0.000 0.204 25 Q C 2.172 178.180 176.000 0.012 0.000 0.982 25 Q CA 1.862 57.674 55.803 0.016 0.000 0.850 25 Q CB -0.261 28.489 28.738 0.020 0.000 0.901 25 Q HN 0.454 nan 8.270 nan 0.000 0.422 26 Q N -0.823 118.978 119.800 0.001 0.000 2.079 26 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 26 Q C 1.991 177.991 176.000 -0.000 0.000 0.974 26 Q CA 1.336 57.139 55.803 -0.000 0.000 0.840 26 Q CB -0.172 28.561 28.738 -0.007 0.000 0.898 26 Q HN 0.464 nan 8.270 nan 0.000 0.430 27 L N 0.472 121.691 121.223 -0.006 0.000 2.012 27 L HA -0.184 4.157 4.340 0.000 0.000 0.210 27 L C 2.391 179.265 176.870 0.006 0.000 1.073 27 L CA 2.081 56.917 54.840 -0.006 0.000 0.748 27 L CB -0.740 41.309 42.059 -0.017 0.000 0.891 27 L HN 0.309 nan 8.230 nan 0.000 0.431 28 V N -4.169 115.754 119.914 0.015 0.000 2.379 28 V HA -0.128 3.992 4.120 0.000 0.000 0.245 28 V C 2.198 178.312 176.094 0.032 0.000 1.044 28 V CA 1.847 64.164 62.300 0.030 0.000 1.036 28 V CB -1.192 30.660 31.823 0.047 0.000 0.664 28 V HN 0.436 nan 8.190 nan 0.000 0.453 29 S N 1.182 116.899 115.700 0.029 0.000 2.515 29 S HA -0.021 4.449 4.470 0.000 0.000 0.231 29 S C 1.733 176.346 174.600 0.021 0.000 0.987 29 S CA 1.269 59.486 58.200 0.028 0.000 0.936 29 S CB -0.432 62.783 63.200 0.025 0.000 0.766 29 S HN 0.905 nan 8.310 nan 0.000 0.528 30 R N 0.808 121.318 120.500 0.016 0.000 2.427 30 R HA 0.203 4.543 4.340 0.000 0.000 0.262 30 R C -0.521 175.787 176.300 0.014 0.000 0.943 30 R CA -0.219 55.888 56.100 0.013 0.000 1.081 30 R CB 0.108 30.412 30.300 0.007 0.000 1.166 30 R HN 0.144 nan 8.270 nan 0.000 0.534 31 Q N 1.968 121.779 119.800 0.018 0.000 2.372 31 Q HA 0.373 4.713 4.340 0.000 0.000 0.259 31 Q C -2.506 173.508 176.000 0.024 0.000 0.993 31 Q CA -2.485 53.330 55.803 0.019 0.000 0.854 31 Q CB 1.600 30.350 28.738 0.021 0.000 1.231 31 Q HN 0.099 nan 8.270 nan 0.000 0.462 32 P HA 0.070 nan 4.420 nan 0.000 0.268 32 P C -0.114 177.202 177.300 0.028 0.000 1.204 32 P CA 0.078 63.192 63.100 0.023 0.000 0.768 32 P CB 0.510 32.221 31.700 0.019 0.000 0.842 33 N N -0.510 118.209 118.700 0.031 0.000 2.909 33 N HA -0.167 4.573 4.740 0.000 0.000 0.242 33 N C -0.688 174.848 175.510 0.045 0.000 0.975 33 N CA 0.872 53.944 53.050 0.036 0.000 0.921 33 N CB -1.941 36.566 38.487 0.034 0.000 1.112 33 N HN 0.386 nan 8.380 nan 0.000 0.581 34 L N 0.490 121.741 121.223 0.047 0.000 2.317 34 L HA 0.537 4.877 4.340 0.000 0.000 0.281 34 L C 0.636 177.553 176.870 0.079 0.000 1.024 34 L CA -0.375 54.501 54.840 0.060 0.000 0.810 34 L CB 2.143 44.231 42.059 0.049 0.000 1.240 34 L HN -0.019 nan 8.230 nan 0.000 0.427 35 T N 2.270 116.894 114.554 0.117 0.000 2.809 35 T HA 0.739 5.089 4.350 0.000 0.000 0.284 35 T C -0.677 174.178 174.700 0.259 0.000 0.992 35 T CA -0.355 61.840 62.100 0.158 0.000 0.957 35 T CB 1.090 70.035 68.868 0.129 0.000 0.942 35 T HN 0.694 nan 8.240 nan 0.000 0.439 36 A N 3.289 126.242 122.820 0.223 0.000 2.355 36 A HA 0.939 5.259 4.320 0.000 0.000 0.324 36 A C 0.215 177.971 177.584 0.287 0.000 1.117 36 A CA -0.624 51.529 52.037 0.193 0.000 0.785 36 A CB 1.498 20.555 19.000 0.096 0.000 1.254 36 A HN 1.105 nan 8.150 nan 0.000 0.453 37 G N 0.231 109.142 108.800 0.185 0.000 2.638 37 G HA2 0.722 4.682 3.960 0.000 0.000 0.302 37 G HA3 0.722 4.682 3.960 0.000 0.000 0.302 37 G C -1.139 173.803 174.900 0.070 0.000 1.365 37 G CA -0.422 44.817 45.100 0.232 0.000 0.987 37 G HN 1.619 nan 8.290 nan 0.000 0.495 38 L N -0.542 120.780 121.223 0.165 0.000 2.518 38 L HA 0.889 5.230 4.340 0.000 0.000 0.257 38 L C -1.683 175.368 176.870 0.303 0.000 0.980 38 L CA -1.402 53.551 54.840 0.188 0.000 0.837 38 L CB 2.241 44.464 42.059 0.275 0.000 1.410 38 L HN 0.526 nan 8.230 nan 0.000 0.410 39 Y N 1.335 121.691 120.300 0.094 0.000 2.399 39 Y HA 0.776 5.327 4.550 0.001 0.000 0.327 39 Y C -2.032 173.900 175.900 0.054 0.000 1.111 39 Y CA -0.762 57.429 58.100 0.151 0.000 1.047 39 Y CB 1.751 40.271 38.460 0.101 0.000 1.259 39 Y HN 0.586 nan 8.280 nan 0.000 0.434 40 F N 6.325 126.115 119.950 -0.266 0.000 2.551 40 F HA 0.638 5.165 4.527 0.001 0.000 0.316 40 F C -1.299 174.441 175.800 -0.100 0.000 1.089 40 F CA -1.126 56.858 58.000 -0.027 0.000 0.915 40 F CB 1.960 40.971 39.000 0.018 0.000 1.186 40 F HN 0.371 nan 8.300 nan 0.000 0.456 41 F N 3.040 123.099 119.950 0.183 0.000 2.607 41 F HA 0.341 4.869 4.527 0.000 0.000 0.322 41 F C -0.750 175.124 175.800 0.124 0.000 1.176 41 F CA -0.837 57.226 58.000 0.105 0.000 0.977 41 F CB 1.128 40.208 39.000 0.134 0.000 1.242 41 F HN 0.387 nan 8.300 nan 0.000 0.465 42 N N 5.858 124.459 118.700 -0.165 0.000 2.406 42 N HA 0.125 4.865 4.740 0.000 0.000 0.251 42 N C 0.625 176.157 175.510 0.035 0.000 1.069 42 N CA 0.002 52.904 53.050 -0.246 0.000 0.947 42 N CB 1.096 39.038 38.487 -0.909 0.000 1.111 42 N HN 0.748 nan 8.380 nan 0.000 0.497 43 L N 2.938 124.278 121.223 0.194 0.000 2.275 43 L HA -0.065 4.275 4.340 0.000 0.000 0.215 43 L C 1.765 178.693 176.870 0.096 0.000 1.119 43 L CA 1.205 56.175 54.840 0.216 0.000 0.790 43 L CB -0.133 42.004 42.059 0.130 0.000 0.919 43 L HN 0.539 nan 8.230 nan 0.000 0.443 44 D N -1.666 118.732 120.400 -0.005 0.000 2.269 44 D HA -0.021 4.619 4.640 0.000 0.000 0.220 44 D C 2.164 178.419 176.300 -0.076 0.000 0.962 44 D CA 1.498 55.474 54.000 -0.040 0.000 0.884 44 D CB 0.275 41.038 40.800 -0.062 0.000 1.023 44 D HN 0.386 nan 8.370 nan 0.000 0.484 45 S N -0.912 114.688 115.700 -0.166 0.000 2.503 45 S HA 0.266 4.736 4.470 0.000 0.000 0.215 45 S C 1.795 176.277 174.600 -0.197 0.000 1.003 45 S CA 0.933 59.018 58.200 -0.191 0.000 0.910 45 S CB 0.937 63.970 63.200 -0.278 0.000 0.790 45 S HN 0.276 nan 8.310 nan 0.000 0.514 46 G N 1.284 109.938 108.800 -0.243 0.000 2.205 46 G HA2 -0.171 3.789 3.960 0.000 0.000 0.261 46 G HA3 -0.171 3.789 3.960 0.000 0.000 0.261 46 G C 0.344 174.856 174.900 -0.647 0.000 0.980 46 G CA 0.040 44.929 45.100 -0.352 0.000 0.632 46 G HN 1.379 nan 8.290 nan 0.000 0.533 47 A N 0.190 122.695 122.820 -0.525 0.000 2.511 47 A HA 0.653 4.974 4.320 0.000 0.000 0.242 47 A C 0.816 178.110 177.584 -0.484 0.000 1.069 47 A CA 1.349 53.152 52.037 -0.390 0.000 0.763 47 A CB 0.318 19.198 19.000 -0.200 0.000 1.001 47 A HN 2.109 nan 8.150 nan 0.000 0.498 48 S N 1.602 117.110 115.700 -0.320 0.000 2.569 48 S HA 0.809 5.279 4.470 0.000 0.000 0.280 48 S C -1.012 173.503 174.600 -0.142 0.000 1.111 48 S CA -0.720 57.314 58.200 -0.277 0.000 0.887 48 S CB 1.179 64.208 63.200 -0.285 0.000 1.095 48 S HN 0.664 nan 8.310 nan 0.000 0.476 49 L N 2.253 123.384 121.223 -0.153 0.000 2.431 49 L HA 0.637 4.977 4.340 0.000 0.000 0.266 49 L C -0.977 175.838 176.870 -0.093 0.000 0.978 49 L CA -0.575 54.209 54.840 -0.094 0.000 0.822 49 L CB 2.276 44.278 42.059 -0.094 0.000 1.310 49 L HN 0.798 nan 8.230 nan 0.000 0.409 50 N N 2.361 121.090 118.700 0.049 0.000 2.549 50 N HA 0.429 5.169 4.740 0.000 0.000 0.281 50 N C -1.839 173.771 175.510 0.168 0.000 1.084 50 N CA -0.206 52.969 53.050 0.209 0.000 0.862 50 N CB 2.070 40.756 38.487 0.331 0.000 1.333 50 N HN 0.243 nan 8.380 nan 0.000 0.523 51 V N 2.418 122.439 119.914 0.179 0.000 2.340 51 V HA 0.490 4.610 4.120 0.000 0.000 0.277 51 V C 1.145 177.341 176.094 0.170 0.000 1.017 51 V CA -0.165 62.219 62.300 0.140 0.000 0.820 51 V CB 0.892 32.776 31.823 0.101 0.000 1.028 51 V HN 0.860 nan 8.190 nan 0.000 0.436 52 G N 3.792 112.691 108.800 0.165 0.000 2.203 52 G HA2 -0.263 3.697 3.960 0.000 0.000 0.263 52 G HA3 -0.263 3.697 3.960 0.000 0.000 0.263 52 G C 1.082 176.127 174.900 0.241 0.000 1.012 52 G CA 0.660 45.873 45.100 0.189 0.000 0.749 52 G HN 1.143 nan 8.290 nan 0.000 0.512 53 G N -0.298 108.650 108.800 0.246 0.000 2.470 53 G HA2 -0.034 3.926 3.960 0.000 0.000 0.220 53 G HA3 -0.034 3.926 3.960 0.000 0.000 0.220 53 G C 1.117 176.118 174.900 0.169 0.000 1.121 53 G CA 1.261 46.515 45.100 0.255 0.000 0.766 53 G HN 0.553 nan 8.290 nan 0.000 0.553 54 D N 0.427 120.909 120.400 0.136 0.000 2.349 54 D HA 0.002 4.642 4.640 0.000 0.000 0.215 54 D C 0.932 177.285 176.300 0.088 0.000 1.016 54 D CA 0.202 54.251 54.000 0.080 0.000 0.870 54 D CB 0.231 41.066 40.800 0.057 0.000 0.917 54 D HN 0.509 nan 8.370 nan 0.000 0.524 55 Q N 0.993 120.871 119.800 0.129 0.000 2.340 55 Q HA 0.298 4.638 4.340 0.000 0.000 0.249 55 Q C 0.038 176.062 176.000 0.040 0.000 0.957 55 Q CA -0.322 55.497 55.803 0.027 0.000 0.882 55 Q CB 2.209 30.904 28.738 -0.072 0.000 1.235 55 Q HN -0.125 nan 8.270 nan 0.000 0.439 56 V N 2.750 122.606 119.914 -0.097 0.000 2.546 56 V HA 0.478 4.599 4.120 0.000 0.000 0.284 56 V C -1.265 174.716 176.094 -0.188 0.000 1.050 56 V CA -0.195 62.090 62.300 -0.025 0.000 0.981 56 V CB 0.223 32.031 31.823 -0.025 0.000 0.990 56 V HN 0.634 nan 8.190 nan 0.000 0.474 57 F N 5.072 125.035 119.950 0.022 0.000 2.603 57 F HA 0.613 5.141 4.527 0.001 0.000 0.317 57 F C -2.239 173.574 175.800 0.022 0.000 1.066 57 F CA -2.400 55.615 58.000 0.023 0.000 0.941 57 F CB 1.980 40.995 39.000 0.025 0.000 1.291 57 F HN 0.340 nan 8.300 nan 0.000 0.472 58 P HA 0.067 nan 4.420 nan 0.000 0.264 58 P C -0.254 177.131 177.300 0.141 0.000 1.193 58 P CA 0.408 63.593 63.100 0.143 0.000 0.763 58 P CB 0.824 32.594 31.700 0.117 0.000 0.810 59 A N 4.212 127.090 122.820 0.097 0.000 2.016 59 A HA 0.307 4.627 4.320 0.000 0.000 0.217 59 A C 1.243 178.855 177.584 0.047 0.000 1.162 59 A CA 1.365 53.443 52.037 0.068 0.000 0.662 59 A CB -1.150 17.880 19.000 0.051 0.000 0.812 59 A HN 0.696 nan 8.150 nan 0.000 0.450 60 A N -1.266 121.583 122.820 0.049 0.000 5.813 60 A HA -0.261 4.059 4.320 0.000 0.000 0.291 60 A C 1.499 179.101 177.584 0.029 0.000 1.970 60 A CA 1.429 53.486 52.037 0.034 0.000 0.717 60 A CB -1.844 17.169 19.000 0.021 0.000 1.222 60 A HN 0.960 nan 8.150 nan 0.000 0.377 61 S N 0.273 115.985 115.700 0.020 0.000 2.603 61 S HA 0.036 4.507 4.470 0.000 0.000 0.229 61 S C 1.888 176.505 174.600 0.029 0.000 0.972 61 S CA 1.695 59.906 58.200 0.019 0.000 0.935 61 S CB -0.726 62.477 63.200 0.006 0.000 0.769 61 S HN 1.570 nan 8.310 nan 0.000 0.536 62 T N 0.275 114.848 114.554 0.032 0.000 2.881 62 T HA -0.045 4.305 4.350 0.000 0.000 0.270 62 T C 1.576 176.320 174.700 0.073 0.000 1.068 62 T CA 0.678 62.811 62.100 0.055 0.000 1.131 62 T CB -0.496 68.398 68.868 0.043 0.000 0.871 62 T HN 0.307 nan 8.240 nan 0.000 0.479 63 I N 1.154 121.748 120.570 0.040 0.000 2.700 63 I HA 0.011 4.182 4.170 0.000 0.000 0.261 63 I C 2.173 178.311 176.117 0.034 0.000 1.219 63 I CA 0.996 62.302 61.300 0.010 0.000 1.463 63 I CB -0.269 37.751 38.000 0.033 0.000 1.092 63 I HN 0.177 nan 8.210 nan 0.000 0.452 64 K N -0.596 119.843 120.400 0.065 0.000 2.209 64 K HA -0.191 4.129 4.320 0.000 0.000 0.204 64 K C 1.936 178.613 176.600 0.130 0.000 1.048 64 K CA 1.361 57.694 56.287 0.077 0.000 0.940 64 K CB -0.360 32.169 32.500 0.047 0.000 0.729 64 K HN 0.337 nan 8.250 nan 0.000 0.451 65 F N 2.858 122.806 119.950 -0.003 0.000 2.060 65 F HA -0.057 4.470 4.527 0.001 0.000 0.295 65 F C -1.314 174.508 175.800 0.037 0.000 1.120 65 F CA 0.366 58.368 58.000 0.003 0.000 1.205 65 F CB -1.410 37.572 39.000 -0.031 0.000 0.986 65 F HN -0.080 nan 8.300 nan 0.000 0.470 66 P HA -0.193 nan 4.420 nan 0.000 0.216 66 P C 2.211 179.566 177.300 0.092 0.000 1.150 66 P CA 2.126 64.938 63.100 -0.480 0.000 0.843 66 P CB -0.282 30.927 31.700 -0.820 0.000 0.787 67 I N -1.452 119.215 120.570 0.162 0.000 2.226 67 I HA -0.227 3.944 4.170 0.000 0.000 0.245 67 I C 2.350 178.611 176.117 0.239 0.000 1.100 67 I CA 1.004 62.468 61.300 0.275 0.000 1.374 67 I CB -0.727 37.386 38.000 0.189 0.000 1.057 67 I HN -0.094 nan 8.210 nan 0.000 0.413 68 L N 0.492 121.831 121.223 0.194 0.000 2.079 68 L HA -0.173 4.167 4.340 0.000 0.000 0.210 68 L C 2.401 179.512 176.870 0.402 0.000 1.081 68 L CA 1.717 56.715 54.840 0.263 0.000 0.752 68 L CB -0.371 41.864 42.059 0.293 0.000 0.896 68 L HN -0.008 nan 8.230 nan 0.000 0.433 69 V N -0.216 119.871 119.914 0.289 0.000 2.343 69 V HA -0.283 3.838 4.120 0.000 0.000 0.247 69 V C 2.742 179.094 176.094 0.430 0.000 1.051 69 V CA 1.623 64.076 62.300 0.255 0.000 1.036 69 V CB -1.418 30.322 31.823 -0.137 0.000 0.654 69 V HN 0.590 nan 8.190 nan 0.000 0.451 70 A N -0.575 122.569 122.820 0.539 0.000 1.969 70 A HA -0.189 4.131 4.320 0.000 0.000 0.218 70 A C 2.077 179.823 177.584 0.270 0.000 1.169 70 A CA 1.698 54.011 52.037 0.460 0.000 0.635 70 A CB -0.649 18.534 19.000 0.305 0.000 0.810 70 A HN 0.524 nan 8.150 nan 0.000 0.445 71 F N -0.189 119.819 119.950 0.096 0.000 2.069 71 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 71 F C 1.843 177.579 175.800 -0.106 0.000 1.113 71 F CA 1.908 59.864 58.000 -0.073 0.000 1.214 71 F CB -0.439 38.433 39.000 -0.214 0.000 0.978 71 F HN 0.210 nan 8.300 nan 0.000 0.474 72 F N 0.848 120.849 119.950 0.085 0.000 2.234 72 F HA -0.068 4.460 4.527 0.001 0.000 0.299 72 F C 2.459 178.234 175.800 -0.040 0.000 1.087 72 F CA 1.543 59.518 58.000 -0.041 0.000 1.340 72 F CB -0.877 38.181 39.000 0.097 0.000 1.031 72 F HN -0.048 nan 8.300 nan 0.000 0.500 73 K N 0.666 121.191 120.400 0.208 0.000 2.063 73 K HA -0.199 4.121 4.320 0.000 0.000 0.208 73 K C 2.272 178.902 176.600 0.051 0.000 1.048 73 K CA 1.382 57.766 56.287 0.162 0.000 0.928 73 K CB -0.312 32.354 32.500 0.276 0.000 0.713 73 K HN 0.190 nan 8.250 nan 0.000 0.442 74 A N 0.579 123.382 122.820 -0.029 0.000 1.933 74 A HA -0.102 4.218 4.320 0.000 0.000 0.218 74 A C 2.239 179.732 177.584 -0.151 0.000 1.175 74 A CA 1.596 53.572 52.037 -0.102 0.000 0.628 74 A CB -0.611 18.300 19.000 -0.149 0.000 0.814 74 A HN 0.186 nan 8.150 nan 0.000 0.444 75 V N 0.682 120.447 119.914 -0.248 0.000 2.287 75 V HA -0.264 3.856 4.120 0.000 0.000 0.248 75 V C 2.197 178.257 176.094 -0.056 0.000 1.053 75 V CA 2.377 64.558 62.300 -0.198 0.000 1.027 75 V CB -0.795 30.880 31.823 -0.248 0.000 0.646 75 V HN 0.506 nan 8.190 nan 0.000 0.447 76 D N -0.054 120.344 120.400 -0.002 0.000 2.144 76 D HA -0.157 4.483 4.640 0.000 0.000 0.199 76 D C 2.104 178.409 176.300 0.008 0.000 0.984 76 D CA 1.238 55.252 54.000 0.023 0.000 0.834 76 D CB -0.190 40.639 40.800 0.048 0.000 0.955 76 D HN 0.573 nan 8.370 nan 0.000 0.465 77 E N -0.497 119.703 120.200 -0.001 0.000 2.502 77 E HA 0.175 4.525 4.350 0.000 0.000 0.194 77 E C 1.126 177.716 176.600 -0.017 0.000 1.062 77 E CA 0.345 56.743 56.400 -0.004 0.000 0.867 77 E CB 0.275 29.975 29.700 -0.001 0.000 0.888 77 E HN 0.276 nan 8.360 nan 0.000 0.510 78 G N 1.836 110.618 108.800 -0.029 0.000 2.143 78 G HA2 -0.355 3.605 3.960 0.000 0.000 0.248 78 G HA3 -0.355 3.605 3.960 0.000 0.000 0.248 78 G C 0.881 175.758 174.900 -0.039 0.000 0.991 78 G CA 0.536 45.618 45.100 -0.031 0.000 0.689 78 G HN 0.264 nan 8.290 nan 0.000 0.522 79 R N -0.749 119.719 120.500 -0.053 0.000 2.223 79 R HA 0.402 4.743 4.340 0.000 0.000 0.198 79 R C 1.149 177.410 176.300 -0.066 0.000 0.984 79 R CA 1.223 57.291 56.100 -0.052 0.000 1.018 79 R CB 0.500 30.770 30.300 -0.050 0.000 0.945 79 R HN 0.867 nan 8.270 nan 0.000 0.479 80 V N -1.818 118.032 119.914 -0.107 0.000 2.876 80 V HA 0.624 4.744 4.120 0.000 0.000 0.312 80 V C -0.273 175.741 176.094 -0.133 0.000 1.085 80 V CA -0.975 61.248 62.300 -0.128 0.000 0.945 80 V CB 1.919 33.604 31.823 -0.230 0.000 1.017 80 V HN 0.133 nan 8.190 nan 0.000 0.428 81 T N 0.846 115.356 114.554 -0.075 0.000 2.950 81 T HA 0.626 4.976 4.350 0.000 0.000 0.288 81 T C 0.840 175.535 174.700 -0.009 0.000 1.035 81 T CA -0.715 61.358 62.100 -0.044 0.000 1.028 81 T CB 1.707 70.570 68.868 -0.008 0.000 1.109 81 T HN 0.621 nan 8.240 nan 0.000 0.514 82 L N 0.250 121.490 121.223 0.028 0.000 2.156 82 L HA -0.025 4.315 4.340 0.000 0.000 0.208 82 L C 2.408 179.346 176.870 0.113 0.000 1.095 82 L CA 1.128 56.033 54.840 0.109 0.000 0.770 82 L CB -0.395 41.741 42.059 0.128 0.000 0.914 82 L HN 0.674 nan 8.230 nan 0.000 0.439 83 Q N -0.368 119.475 119.800 0.073 0.000 2.319 83 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 83 Q C 0.210 176.241 176.000 0.053 0.000 0.896 83 Q CA -0.101 55.740 55.803 0.063 0.000 0.942 83 Q CB 0.213 28.979 28.738 0.046 0.000 1.083 83 Q HN 0.480 nan 8.270 nan 0.000 0.510 84 E N 0.787 121.020 120.200 0.054 0.000 2.398 84 E HA 0.109 4.459 4.350 0.000 0.000 0.263 84 E C -0.418 176.214 176.600 0.053 0.000 1.046 84 E CA -0.415 56.011 56.400 0.043 0.000 0.908 84 E CB 0.700 30.421 29.700 0.035 0.000 0.963 84 E HN -0.123 nan 8.360 nan 0.000 0.431 85 R N 2.939 123.461 120.500 0.037 0.000 2.234 85 R HA 0.303 4.643 4.340 0.000 0.000 0.324 85 R C -0.372 175.957 176.300 0.049 0.000 1.054 85 R CA -0.409 55.712 56.100 0.035 0.000 0.912 85 R CB 0.345 30.648 30.300 0.004 0.000 1.030 85 R HN 0.566 nan 8.270 nan 0.000 0.455 86 L N 2.437 123.708 121.223 0.079 0.000 2.307 86 L HA 0.378 4.719 4.340 0.000 0.000 0.282 86 L C 0.423 177.358 176.870 0.109 0.000 1.051 86 L CA -0.559 54.332 54.840 0.086 0.000 0.804 86 L CB 1.692 43.805 42.059 0.090 0.000 1.197 86 L HN 0.431 nan 8.230 nan 0.000 0.431 87 T N 3.243 117.844 114.554 0.078 0.000 2.799 87 T HA 0.268 4.618 4.350 0.000 0.000 0.286 87 T C 0.185 174.943 174.700 0.097 0.000 0.973 87 T CA -0.372 61.776 62.100 0.080 0.000 1.035 87 T CB 1.309 70.201 68.868 0.040 0.000 0.932 87 T HN 0.513 nan 8.240 nan 0.000 0.469 88 M N 4.869 124.556 119.600 0.146 0.000 3.237 88 M HA 0.172 4.652 4.480 0.000 0.000 0.266 88 M C 0.182 176.516 176.300 0.057 0.000 1.456 88 M CA -0.357 55.003 55.300 0.100 0.000 1.593 88 M CB -0.331 32.354 32.600 0.142 0.000 1.129 88 M HN 0.426 nan 8.290 nan 0.000 0.547 89 R N 3.203 123.724 120.500 0.034 0.000 2.694 89 R HA 0.122 4.462 4.340 0.000 0.000 0.268 89 R C -1.815 174.491 176.300 0.010 0.000 1.061 89 R CA -1.374 54.738 56.100 0.020 0.000 1.133 89 R CB -0.226 30.082 30.300 0.013 0.000 1.020 89 R HN 0.379 nan 8.270 nan 0.000 0.475 90 P HA -0.233 nan 4.420 nan 0.000 0.216 90 P C 0.574 177.872 177.300 -0.004 0.000 1.150 90 P CA 1.480 64.581 63.100 0.002 0.000 0.843 90 P CB 0.019 31.722 31.700 0.005 0.000 0.787 91 D N -0.794 119.604 120.400 -0.003 0.000 2.350 91 D HA -0.105 4.535 4.640 0.000 0.000 0.216 91 D C 1.495 177.789 176.300 -0.010 0.000 0.968 91 D CA 0.831 54.827 54.000 -0.006 0.000 0.894 91 D CB -0.461 40.336 40.800 -0.004 0.000 0.909 91 D HN 0.267 nan 8.370 nan 0.000 0.520 92 L N 0.105 121.320 121.223 -0.013 0.000 2.590 92 L HA 0.270 4.611 4.340 0.000 0.000 0.227 92 L C 1.048 177.897 176.870 -0.035 0.000 1.099 92 L CA -0.239 54.589 54.840 -0.020 0.000 0.872 92 L CB 0.323 42.373 42.059 -0.016 0.000 1.088 92 L HN -0.144 nan 8.230 nan 0.000 0.479 93 I N 1.086 121.634 120.570 -0.036 0.000 2.556 93 I HA 0.185 4.356 4.170 0.000 0.000 0.284 93 I C 0.419 176.500 176.117 -0.060 0.000 1.114 93 I CA 0.185 61.450 61.300 -0.057 0.000 1.418 93 I CB 0.801 38.770 38.000 -0.052 0.000 1.394 93 I HN 0.015 nan 8.210 nan 0.000 0.552 94 A N 8.687 131.457 122.820 -0.083 0.000 2.475 94 A HA 0.853 5.174 4.320 0.000 0.000 0.301 94 A C -2.611 174.914 177.584 -0.098 0.000 1.059 94 A CA -1.362 50.632 52.037 -0.071 0.000 0.710 94 A CB 1.599 20.565 19.000 -0.057 0.000 1.288 94 A HN 0.439 nan 8.150 nan 0.000 0.408 95 P HA 0.452 nan 4.420 nan 0.000 0.323 95 P C -0.284 176.986 177.300 -0.049 0.000 1.309 95 P CA 0.215 63.274 63.100 -0.068 0.000 0.739 95 P CB 0.381 32.067 31.700 -0.023 0.000 1.454 96 E N -2.738 117.454 120.200 -0.014 0.000 3.335 96 E HA -0.223 4.127 4.350 0.000 0.000 0.245 96 E C 0.221 176.817 176.600 -0.007 0.000 1.424 96 E CA 1.172 57.576 56.400 0.006 0.000 2.044 96 E CB -2.120 27.585 29.700 0.008 0.000 2.060 96 E HN 0.732 nan 8.360 nan 0.000 0.514 97 A N 0.936 123.754 122.820 -0.004 0.000 2.565 97 A HA 0.410 4.730 4.320 0.000 0.000 0.237 97 A C 0.851 178.411 177.584 -0.041 0.000 1.053 97 A CA 1.783 53.815 52.037 -0.009 0.000 0.755 97 A CB -0.353 18.641 19.000 -0.011 0.000 0.980 97 A HN 1.583 nan 8.150 nan 0.000 0.506 98 G N 0.630 109.410 108.800 -0.034 0.000 2.402 98 G HA2 0.369 4.329 3.960 0.000 0.000 0.666 98 G HA3 0.369 4.329 3.960 0.000 0.000 0.666 98 G C 0.106 174.966 174.900 -0.067 0.000 1.402 98 G CA 0.460 45.518 45.100 -0.070 0.000 0.920 98 G HN 1.786 nan 8.290 nan 0.000 0.651 99 T N -0.718 113.802 114.554 -0.056 0.000 2.990 99 T HA 0.242 4.592 4.350 0.000 0.000 0.249 99 T C 2.446 177.100 174.700 -0.076 0.000 1.039 99 T CA 0.900 63.012 62.100 0.020 0.000 1.036 99 T CB -0.003 68.893 68.868 0.048 0.000 0.994 99 T HN 0.446 nan 8.240 nan 0.000 0.489 100 L N 1.801 122.919 121.223 -0.175 0.000 2.079 100 L HA -0.172 4.168 4.340 0.000 0.000 0.210 100 L C 3.152 179.903 176.870 -0.198 0.000 1.081 100 L CA 1.952 56.652 54.840 -0.233 0.000 0.752 100 L CB -0.688 41.177 42.059 -0.323 0.000 0.896 100 L HN 0.511 nan 8.230 nan 0.000 0.433 101 Q N -0.733 118.882 119.800 -0.308 0.000 2.368 101 Q HA -0.236 4.104 4.340 0.000 0.000 0.210 101 Q C 1.193 176.972 176.000 -0.368 0.000 0.982 101 Q CA 1.732 57.303 55.803 -0.386 0.000 0.884 101 Q CB -0.375 28.022 28.738 -0.568 0.000 0.933 101 Q HN 0.492 nan 8.270 nan 0.000 0.460 102 Y N 0.642 120.938 120.300 -0.007 0.000 2.457 102 Y HA 0.251 4.801 4.550 0.001 0.000 0.263 102 Y C 0.694 176.608 175.900 0.024 0.000 1.164 102 Y CA -0.388 57.716 58.100 0.007 0.000 1.274 102 Y CB 0.281 38.744 38.460 0.004 0.000 1.097 102 Y HN 0.070 nan 8.280 nan 0.000 0.523 103 Q N 0.780 120.656 119.800 0.127 0.000 2.237 103 Q HA 0.144 4.484 4.340 0.000 0.000 0.219 103 Q C 0.017 176.085 176.000 0.113 0.000 0.999 103 Q CA -0.640 55.245 55.803 0.137 0.000 0.959 103 Q CB 0.842 29.698 28.738 0.197 0.000 1.173 103 Q HN 0.161 nan 8.270 nan 0.000 0.527 104 K N 1.630 122.096 120.400 0.110 0.000 2.412 104 K HA 0.145 4.465 4.320 0.000 0.000 0.281 104 K C -2.251 174.396 176.600 0.078 0.000 1.027 104 K CA -1.361 54.973 56.287 0.077 0.000 0.989 104 K CB 0.113 32.647 32.500 0.055 0.000 0.935 104 K HN 0.170 nan 8.250 nan 0.000 0.475 105 P HA -0.076 nan 4.420 nan 0.000 0.264 105 P C -0.818 176.509 177.300 0.044 0.000 1.183 105 P CA 0.497 63.625 63.100 0.046 0.000 0.763 105 P CB 0.358 32.076 31.700 0.030 0.000 0.807 106 N N -1.241 117.490 118.700 0.051 0.000 2.828 106 N HA -0.141 4.599 4.740 0.000 0.000 0.248 106 N C -0.299 175.228 175.510 0.028 0.000 1.044 106 N CA 1.235 54.309 53.050 0.039 0.000 0.851 106 N CB -1.731 36.768 38.487 0.019 0.000 1.136 106 N HN 0.584 nan 8.380 nan 0.000 0.572 107 S N -0.026 115.704 115.700 0.050 0.000 2.576 107 S HA 0.342 4.812 4.470 0.000 0.000 0.272 107 S C 0.346 174.881 174.600 -0.110 0.000 1.352 107 S CA -0.196 57.975 58.200 -0.048 0.000 1.021 107 S CB 1.782 64.976 63.200 -0.009 0.000 0.887 107 S HN 0.207 nan 8.310 nan 0.000 0.542 108 Q N 0.365 119.921 119.800 -0.407 0.000 2.399 108 Q HA 0.625 4.965 4.340 0.000 0.000 0.276 108 Q C -1.713 173.829 176.000 -0.764 0.000 1.098 108 Q CA -0.688 54.923 55.803 -0.319 0.000 0.827 108 Q CB 1.832 30.484 28.738 -0.143 0.000 1.386 108 Q HN 0.790 nan 8.270 nan 0.000 0.443 109 Y N -0.838 119.462 120.300 0.001 0.000 2.544 109 Y HA 0.507 5.057 4.550 0.001 0.000 0.342 109 Y C -0.371 175.533 175.900 0.006 0.000 1.062 109 Y CA -1.176 56.924 58.100 0.000 0.000 1.023 109 Y CB 1.654 40.108 38.460 -0.010 0.000 1.308 109 Y HN 0.745 nan 8.280 nan 0.000 0.457 110 A N 1.126 124.032 122.820 0.143 0.000 2.531 110 A HA 0.444 4.764 4.320 0.000 0.000 0.236 110 A C 1.304 178.955 177.584 0.112 0.000 1.062 110 A CA 0.429 52.529 52.037 0.105 0.000 0.760 110 A CB -0.036 19.018 19.000 0.089 0.000 0.995 110 A HN 1.148 nan 8.150 nan 0.000 0.501 111 A N 1.952 124.843 122.820 0.119 0.000 1.908 111 A HA -0.089 4.231 4.320 0.000 0.000 0.218 111 A C 1.957 179.570 177.584 0.048 0.000 1.181 111 A CA 1.888 54.007 52.037 0.136 0.000 0.627 111 A CB -0.610 18.555 19.000 0.275 0.000 0.818 111 A HN 1.318 nan 8.150 nan 0.000 0.445 112 L N 0.152 121.455 121.223 0.132 0.000 2.046 112 L HA -0.154 4.186 4.340 0.000 0.000 0.208 112 L C 2.266 179.118 176.870 -0.031 0.000 1.077 112 L CA 2.666 57.547 54.840 0.069 0.000 0.747 112 L CB -0.660 41.499 42.059 0.167 0.000 0.896 112 L HN 0.614 nan 8.230 nan 0.000 0.432 113 E N -0.936 119.272 120.200 0.014 0.000 2.085 113 E HA -0.198 4.152 4.350 0.000 0.000 0.194 113 E C 2.004 178.562 176.600 -0.070 0.000 0.994 113 E CA 1.780 58.183 56.400 0.004 0.000 0.801 113 E CB 0.007 29.748 29.700 0.067 0.000 0.743 113 E HN 0.439 nan 8.360 nan 0.000 0.453 114 V N 1.154 121.008 119.914 -0.101 0.000 2.307 114 V HA -0.221 3.900 4.120 0.000 0.000 0.245 114 V C 2.505 178.450 176.094 -0.247 0.000 1.045 114 V CA 1.725 63.923 62.300 -0.169 0.000 1.024 114 V CB -0.826 30.916 31.823 -0.135 0.000 0.651 114 V HN 0.414 nan 8.190 nan 0.000 0.449 115 A N -0.339 122.234 122.820 -0.412 0.000 1.940 115 A HA -0.259 4.061 4.320 0.000 0.000 0.219 115 A C 2.175 179.602 177.584 -0.263 0.000 1.176 115 A CA 2.001 53.707 52.037 -0.552 0.000 0.631 115 A CB -0.468 17.761 19.000 -1.285 0.000 0.814 115 A HN 0.640 nan 8.150 nan 0.000 0.446 116 E N -0.240 119.862 120.200 -0.164 0.000 2.051 116 E HA -0.136 4.214 4.350 0.000 0.000 0.192 116 E C 1.959 178.517 176.600 -0.070 0.000 0.991 116 E CA 1.183 57.546 56.400 -0.062 0.000 0.799 116 E CB -0.291 29.398 29.700 -0.019 0.000 0.748 116 E HN 0.627 nan 8.360 nan 0.000 0.449 117 L N 0.644 121.812 121.223 -0.092 0.000 2.083 117 L HA -0.187 4.153 4.340 0.000 0.000 0.209 117 L C 2.707 179.524 176.870 -0.088 0.000 1.083 117 L CA 0.853 55.640 54.840 -0.088 0.000 0.752 117 L CB -0.353 41.637 42.059 -0.115 0.000 0.899 117 L HN 0.278 nan 8.230 nan 0.000 0.433 118 M N -0.412 119.124 119.600 -0.107 0.000 2.144 118 M HA -0.276 4.205 4.480 0.000 0.000 0.260 118 M C 1.995 178.261 176.300 -0.057 0.000 1.067 118 M CA 1.913 57.160 55.300 -0.088 0.000 1.095 118 M CB 0.106 32.641 32.600 -0.109 0.000 1.365 118 M HN 0.142 nan 8.290 nan 0.000 0.406 119 I N -0.477 120.062 120.570 -0.051 0.000 2.512 119 I HA -0.111 4.059 4.170 0.000 0.000 0.247 119 I C 2.623 178.705 176.117 -0.058 0.000 1.094 119 I CA 1.692 62.969 61.300 -0.039 0.000 1.427 119 I CB -1.640 36.353 38.000 -0.011 0.000 1.149 119 I HN 0.429 nan 8.210 nan 0.000 0.438 120 T N 0.906 115.429 114.554 -0.051 0.000 2.708 120 T HA -0.142 4.208 4.350 0.000 0.000 0.266 120 T C 1.534 176.206 174.700 -0.047 0.000 1.037 120 T CA 1.578 63.648 62.100 -0.050 0.000 1.146 120 T CB -0.699 68.149 68.868 -0.033 0.000 0.865 120 T HN 0.486 nan 8.240 nan 0.000 0.435 121 I N -2.964 117.581 120.570 -0.042 0.000 4.009 121 I HA 0.586 4.756 4.170 0.000 0.000 0.331 121 I C 0.811 176.907 176.117 -0.035 0.000 1.462 121 I CA -0.406 60.875 61.300 -0.032 0.000 1.117 121 I CB 0.325 38.311 38.000 -0.023 0.000 1.091 121 I HN 0.206 nan 8.210 nan 0.000 0.410 122 S N 2.026 117.700 115.700 -0.042 0.000 3.635 122 S HA -0.205 4.265 4.470 0.000 0.000 0.328 122 S C 0.331 174.906 174.600 -0.042 0.000 1.135 122 S CA 0.895 59.073 58.200 -0.036 0.000 0.942 122 S CB -1.716 61.468 63.200 -0.026 0.000 0.930 122 S HN 0.825 nan 8.310 nan 0.000 0.512 123 D N 1.128 121.493 120.400 -0.058 0.000 2.412 123 D HA 0.065 4.705 4.640 0.000 0.000 0.257 123 D C 1.334 177.588 176.300 -0.077 0.000 1.217 123 D CA 0.073 54.027 54.000 -0.077 0.000 0.897 123 D CB 0.274 41.012 40.800 -0.102 0.000 1.132 123 D HN 0.426 nan 8.370 nan 0.000 0.493 124 N N 2.399 121.056 118.700 -0.072 0.000 2.171 124 N HA -0.111 4.629 4.740 0.000 0.000 0.184 124 N C 1.549 177.016 175.510 -0.071 0.000 1.021 124 N CA 0.912 53.926 53.050 -0.059 0.000 0.854 124 N CB -0.100 38.358 38.487 -0.047 0.000 0.994 124 N HN 0.439 nan 8.380 nan 0.000 0.426 125 T N 1.585 116.081 114.554 -0.097 0.000 2.684 125 T HA -0.126 4.225 4.350 0.000 0.000 0.267 125 T C 2.036 176.674 174.700 -0.104 0.000 1.036 125 T CA 1.550 63.588 62.100 -0.103 0.000 1.148 125 T CB -0.363 68.422 68.868 -0.138 0.000 0.863 125 T HN 0.336 nan 8.240 nan 0.000 0.436 126 A N 1.360 124.104 122.820 -0.126 0.000 1.883 126 A HA -0.163 4.157 4.320 0.000 0.000 0.217 126 A C 2.575 180.096 177.584 -0.104 0.000 1.186 126 A CA 2.269 54.225 52.037 -0.136 0.000 0.624 126 A CB -1.361 17.547 19.000 -0.153 0.000 0.822 126 A HN 0.505 nan 8.150 nan 0.000 0.444 127 T N 0.896 115.402 114.554 -0.081 0.000 2.684 127 T HA -0.161 4.189 4.350 0.000 0.000 0.267 127 T C 1.799 176.477 174.700 -0.036 0.000 1.036 127 T CA 1.556 63.625 62.100 -0.052 0.000 1.148 127 T CB -0.473 68.377 68.868 -0.029 0.000 0.863 127 T HN 0.517 nan 8.240 nan 0.000 0.436 128 N N 1.005 119.683 118.700 -0.037 0.000 2.166 128 N HA 0.029 4.769 4.740 0.000 0.000 0.186 128 N C 1.829 177.324 175.510 -0.024 0.000 1.019 128 N CA 1.008 54.043 53.050 -0.025 0.000 0.856 128 N CB -0.383 38.087 38.487 -0.028 0.000 0.993 128 N HN 0.428 nan 8.380 nan 0.000 0.426 129 M N -0.022 119.556 119.600 -0.037 0.000 2.117 129 M HA -0.080 4.400 4.480 0.000 0.000 0.262 129 M C 1.538 177.828 176.300 -0.017 0.000 1.065 129 M CA 1.036 56.320 55.300 -0.026 0.000 1.114 129 M CB -0.053 32.524 32.600 -0.038 0.000 1.361 129 M HN 0.033 nan 8.290 nan 0.000 0.408 130 I N 0.307 120.855 120.570 -0.036 0.000 2.233 130 I HA -0.210 3.960 4.170 0.000 0.000 0.243 130 I C 2.327 178.458 176.117 0.023 0.000 1.093 130 I CA 1.623 62.915 61.300 -0.013 0.000 1.380 130 I CB -1.048 36.903 38.000 -0.083 0.000 1.067 130 I HN 0.299 nan 8.210 nan 0.000 0.413 131 I N 0.957 121.532 120.570 0.010 0.000 2.163 131 I HA -0.346 3.825 4.170 0.000 0.000 0.243 131 I C 2.321 178.435 176.117 -0.005 0.000 1.085 131 I CA 1.951 63.255 61.300 0.007 0.000 1.347 131 I CB -0.470 37.533 38.000 0.005 0.000 1.044 131 I HN 0.241 nan 8.210 nan 0.000 0.408 132 D N 0.802 121.200 120.400 -0.004 0.000 2.104 132 D HA -0.267 4.373 4.640 0.000 0.000 0.194 132 D C 2.259 178.559 176.300 0.000 0.000 0.994 132 D CA 1.361 55.358 54.000 -0.006 0.000 0.830 132 D CB 0.008 40.806 40.800 -0.003 0.000 0.959 132 D HN -0.022 nan 8.370 nan 0.000 0.452 133 R N 0.127 120.637 120.500 0.016 0.000 2.120 133 R HA 0.052 4.392 4.340 0.000 0.000 0.234 133 R C 1.728 178.041 176.300 0.021 0.000 1.123 133 R CA 1.090 57.207 56.100 0.028 0.000 0.975 133 R CB -0.567 29.770 30.300 0.061 0.000 0.866 133 R HN 0.327 nan 8.270 nan 0.000 0.446 134 L N -0.645 120.591 121.223 0.022 0.000 2.645 134 L HA 0.285 4.625 4.340 0.000 0.000 0.235 134 L C 0.897 177.742 176.870 -0.042 0.000 1.150 134 L CA 0.471 55.310 54.840 -0.001 0.000 0.911 134 L CB 0.024 42.096 42.059 0.021 0.000 1.077 134 L HN 0.587 nan 8.230 nan 0.000 0.438 135 G N -0.712 108.065 108.800 -0.038 0.000 2.163 135 G HA2 -0.022 3.938 3.960 0.000 0.000 0.213 135 G HA3 -0.022 3.938 3.960 0.000 0.000 0.213 135 G C 0.542 175.405 174.900 -0.062 0.000 0.991 135 G CA -0.199 44.870 45.100 -0.052 0.000 0.653 135 G HN 0.835 nan 8.290 nan 0.000 0.518 136 G N -1.492 107.273 108.800 -0.058 0.000 2.712 136 G HA2 0.388 4.348 3.960 0.000 0.000 0.683 136 G HA3 0.388 4.348 3.960 0.000 0.000 0.683 136 G C 1.034 175.881 174.900 -0.089 0.000 1.320 136 G CA 0.823 45.887 45.100 -0.059 0.000 0.847 136 G HN 1.846 nan 8.290 nan 0.000 0.553 137 A N -0.146 122.630 122.820 -0.073 0.000 1.877 137 A HA 0.297 4.617 4.320 0.000 0.000 0.216 137 A C 3.029 180.532 177.584 -0.135 0.000 1.186 137 A CA 3.697 55.682 52.037 -0.087 0.000 0.620 137 A CB -1.073 17.902 19.000 -0.041 0.000 0.822 137 A HN 2.541 nan 8.150 nan 0.000 0.443 138 A N -0.293 122.462 122.820 -0.108 0.000 1.908 138 A HA -0.211 4.110 4.320 0.000 0.000 0.218 138 A C 1.989 179.469 177.584 -0.173 0.000 1.181 138 A CA 2.349 54.315 52.037 -0.118 0.000 0.627 138 A CB -0.535 18.414 19.000 -0.084 0.000 0.818 138 A HN 0.565 nan 8.150 nan 0.000 0.445 139 E N 0.311 120.406 120.200 -0.175 0.000 2.031 139 E HA -0.139 4.211 4.350 0.000 0.000 0.193 139 E C 1.852 178.248 176.600 -0.339 0.000 0.994 139 E CA 1.477 57.752 56.400 -0.208 0.000 0.800 139 E CB -0.490 29.115 29.700 -0.159 0.000 0.752 139 E HN 0.583 nan 8.360 nan 0.000 0.447 140 L N 0.605 121.580 121.223 -0.414 0.000 2.079 140 L HA -0.195 4.146 4.340 0.000 0.000 0.210 140 L C 2.174 178.348 176.870 -1.160 0.000 1.081 140 L CA 1.189 55.561 54.840 -0.781 0.000 0.752 140 L CB -0.639 41.020 42.059 -0.667 0.000 0.896 140 L HN 0.197 nan 8.230 nan 0.000 0.433 141 N N -0.138 118.170 118.700 -0.654 0.000 2.120 141 N HA -0.231 4.509 4.740 0.000 0.000 0.188 141 N C 1.884 177.201 175.510 -0.321 0.000 1.024 141 N CA 1.166 53.970 53.050 -0.410 0.000 0.852 141 N CB -0.263 38.128 38.487 -0.160 0.000 1.003 141 N HN 0.279 nan 8.380 nan 0.000 0.424 142 Q N 1.286 120.904 119.800 -0.304 0.000 2.084 142 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 142 Q C 1.979 177.787 176.000 -0.320 0.000 0.978 142 Q CA 1.608 57.267 55.803 -0.240 0.000 0.844 142 Q CB -0.439 28.180 28.738 -0.200 0.000 0.898 142 Q HN 0.292 nan 8.270 nan 0.000 0.426 143 Q N -0.714 118.786 119.800 -0.499 0.000 2.096 143 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 143 Q C 1.621 177.175 176.000 -0.744 0.000 0.982 143 Q CA 1.868 57.244 55.803 -0.713 0.000 0.850 143 Q CB -0.507 27.712 28.738 -0.864 0.000 0.901 143 Q HN 0.437 nan 8.270 nan 0.000 0.422 144 F N 0.684 120.324 119.950 -0.517 0.000 2.091 144 F HA -0.223 4.302 4.527 -0.002 0.000 0.299 144 F C 2.353 178.085 175.800 -0.114 0.000 1.103 144 F CA 1.297 59.157 58.000 -0.235 0.000 1.228 144 F CB -1.249 37.701 39.000 -0.084 0.000 0.984 144 F HN 0.212 nan 8.300 nan 0.000 0.477 145 Q N 0.559 120.384 119.800 0.042 0.000 2.096 145 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 145 Q C 2.128 178.134 176.000 0.011 0.000 0.982 145 Q CA 1.611 57.429 55.803 0.025 0.000 0.850 145 Q CB -0.661 28.067 28.738 -0.017 0.000 0.901 145 Q HN 0.567 nan 8.270 nan 0.000 0.422 146 E N -0.759 119.394 120.200 -0.078 0.000 2.153 146 E HA -0.166 4.184 4.350 0.000 0.000 0.194 146 E C 1.524 178.181 176.600 0.095 0.000 0.988 146 E CA 0.524 56.892 56.400 -0.054 0.000 0.811 146 E CB -0.053 29.554 29.700 -0.156 0.000 0.746 146 E HN 0.420 nan 8.360 nan 0.000 0.466 147 W N 0.055 121.381 121.300 0.043 0.000 2.937 147 W HA 0.169 4.830 4.660 0.002 0.000 0.245 147 W C 1.370 177.894 176.519 0.009 0.000 1.306 147 W CA 1.118 58.481 57.345 0.029 0.000 1.470 147 W CB -0.161 29.324 29.460 0.042 0.000 1.132 147 W HN 0.217 nan 8.180 nan 0.000 0.675 148 G N 0.122 109.050 108.800 0.213 0.000 2.141 148 G HA2 -0.264 3.696 3.960 0.000 0.000 0.231 148 G HA3 -0.264 3.696 3.960 0.000 0.000 0.231 148 G C 0.089 175.046 174.900 0.095 0.000 0.984 148 G CA -0.321 44.849 45.100 0.117 0.000 0.660 148 G HN 0.129 nan 8.290 nan 0.000 0.525 149 L N 1.244 122.548 121.223 0.136 0.000 2.404 149 L HA 0.253 4.593 4.340 0.000 0.000 0.277 149 L C 1.613 178.526 176.870 0.072 0.000 1.184 149 L CA -0.243 54.649 54.840 0.088 0.000 1.013 149 L CB 0.043 42.155 42.059 0.090 0.000 1.318 149 L HN 0.284 nan 8.230 nan 0.000 0.435 150 E N 1.676 121.902 120.200 0.043 0.000 2.160 150 E HA -0.208 4.142 4.350 0.000 0.000 0.195 150 E C 0.542 177.167 176.600 0.042 0.000 0.991 150 E CA 1.456 57.878 56.400 0.038 0.000 0.810 150 E CB 0.101 29.815 29.700 0.022 0.000 0.742 150 E HN 0.702 nan 8.360 nan 0.000 0.466 151 N N -0.634 118.092 118.700 0.043 0.000 2.299 151 N HA 0.062 4.802 4.740 0.000 0.000 0.246 151 N C -1.295 174.247 175.510 0.055 0.000 1.254 151 N CA -0.047 53.031 53.050 0.046 0.000 0.879 151 N CB 1.547 40.059 38.487 0.042 0.000 1.214 151 N HN -0.167 nan 8.380 nan 0.000 0.510 152 T N 1.158 115.750 114.554 0.062 0.000 2.801 152 T HA 0.434 4.784 4.350 0.000 0.000 0.306 152 T C -0.629 174.185 174.700 0.190 0.000 1.020 152 T CA -0.293 61.833 62.100 0.044 0.000 0.948 152 T CB 1.273 70.066 68.868 -0.124 0.000 0.962 152 T HN -0.251 nan 8.240 nan 0.000 0.465 153 V N 5.132 125.145 119.914 0.166 0.000 2.612 153 V HA 0.438 4.558 4.120 0.000 0.000 0.301 153 V C -0.271 175.913 176.094 0.151 0.000 1.059 153 V CA -0.930 61.474 62.300 0.173 0.000 0.886 153 V CB 1.900 33.779 31.823 0.094 0.000 1.007 153 V HN 0.810 nan 8.190 nan 0.000 0.426 154 I N 4.574 125.241 120.570 0.162 0.000 2.337 154 I HA 0.333 4.503 4.170 0.000 0.000 0.291 154 I C 0.893 177.040 176.117 0.050 0.000 1.046 154 I CA 0.017 61.380 61.300 0.104 0.000 1.324 154 I CB 0.752 38.813 38.000 0.102 0.000 1.409 154 I HN 0.607 nan 8.210 nan 0.000 0.494 155 N N 4.340 123.066 118.700 0.043 0.000 2.407 155 N HA 0.161 4.901 4.740 0.000 0.000 0.182 155 N C -0.064 175.457 175.510 0.019 0.000 1.079 155 N CA 0.423 53.488 53.050 0.026 0.000 0.882 155 N CB 0.443 38.947 38.487 0.028 0.000 1.106 155 N HN 0.553 nan 8.380 nan 0.000 0.461 156 N N 0.332 119.046 118.700 0.024 0.000 2.329 156 N HA 0.375 5.115 4.740 0.000 0.000 0.282 156 N C -2.820 172.701 175.510 0.018 0.000 1.198 156 N CA -0.978 52.083 53.050 0.018 0.000 0.790 156 N CB 2.640 41.138 38.487 0.018 0.000 1.579 156 N HN -0.144 nan 8.380 nan 0.000 0.475 157 P HA 0.091 nan 4.420 nan 0.000 0.271 157 P C -0.258 177.048 177.300 0.009 0.000 1.233 157 P CA -0.016 63.088 63.100 0.007 0.000 0.789 157 P CB 0.763 32.463 31.700 -0.001 0.000 0.951 158 E N 1.793 121.996 120.200 0.004 0.000 2.349 158 E HA 0.101 4.452 4.350 0.000 0.000 0.265 158 E C -1.466 175.131 176.600 -0.005 0.000 1.064 158 E CA -1.683 54.719 56.400 0.003 0.000 0.886 158 E CB -0.043 29.656 29.700 -0.003 0.000 1.036 158 E HN 0.345 nan 8.360 nan 0.000 0.413 159 P HA -0.084 nan 4.420 nan 0.000 0.237 159 P C -0.108 177.204 177.300 0.019 0.000 1.178 159 P CA 0.469 63.573 63.100 0.007 0.000 0.766 159 P CB 0.174 31.879 31.700 0.009 0.000 0.876 160 D N -0.878 119.534 120.400 0.020 0.000 2.740 160 D HA -0.178 4.462 4.640 0.000 0.000 0.231 160 D C 0.959 177.281 176.300 0.036 0.000 1.194 160 D CA 0.279 54.296 54.000 0.028 0.000 0.673 160 D CB -0.908 39.911 40.800 0.031 0.000 0.995 160 D HN -0.073 nan 8.370 nan 0.000 0.411 161 M N 0.090 119.713 119.600 0.039 0.000 2.358 161 M HA -0.092 4.388 4.480 0.000 0.000 0.264 161 M C 1.852 178.189 176.300 0.062 0.000 1.064 161 M CA 1.200 56.532 55.300 0.054 0.000 1.093 161 M CB -0.410 32.225 32.600 0.058 0.000 1.401 161 M HN 0.260 nan 8.290 nan 0.000 0.440 162 K N -0.130 120.300 120.400 0.049 0.000 2.504 162 K HA 0.088 4.408 4.320 0.000 0.000 0.195 162 K C 0.889 177.519 176.600 0.051 0.000 1.036 162 K CA 0.578 56.895 56.287 0.049 0.000 0.984 162 K CB -0.165 32.357 32.500 0.036 0.000 0.788 162 K HN 0.541 nan 8.250 nan 0.000 0.488 163 G N 2.325 111.157 108.800 0.053 0.000 2.246 163 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 163 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 163 G C 0.777 175.708 174.900 0.052 0.000 1.055 163 G CA 0.843 45.977 45.100 0.057 0.000 0.851 163 G HN 0.439 nan 8.290 nan 0.000 0.500 164 T N -2.744 111.836 114.554 0.044 0.000 3.023 164 T HA 0.064 4.414 4.350 0.000 0.000 0.266 164 T C 1.012 175.739 174.700 0.046 0.000 1.093 164 T CA 0.858 62.981 62.100 0.039 0.000 1.129 164 T CB 0.115 69.002 68.868 0.031 0.000 0.899 164 T HN 0.315 nan 8.240 nan 0.000 0.491 165 N N 3.237 121.969 118.700 0.052 0.000 2.513 165 N HA 0.315 5.055 4.740 0.000 0.000 0.268 165 N C 0.060 175.611 175.510 0.068 0.000 1.180 165 N CA 0.179 53.266 53.050 0.062 0.000 0.948 165 N CB 1.364 39.889 38.487 0.064 0.000 1.083 165 N HN 0.681 nan 8.380 nan 0.000 0.455 166 T N -2.045 112.553 114.554 0.072 0.000 2.924 166 T HA 0.768 5.118 4.350 0.000 0.000 0.291 166 T C 0.081 174.824 174.700 0.070 0.000 1.045 166 T CA -0.665 61.481 62.100 0.078 0.000 1.015 166 T CB 2.328 71.235 68.868 0.066 0.000 1.103 166 T HN 0.355 nan 8.240 nan 0.000 0.496 167 T N -0.219 114.389 114.554 0.089 0.000 2.661 167 T HA 0.706 5.056 4.350 0.000 0.000 0.305 167 T C -1.607 173.171 174.700 0.130 0.000 1.441 167 T CA -0.189 61.951 62.100 0.067 0.000 0.999 167 T CB 1.151 70.033 68.868 0.023 0.000 1.650 167 T HN 1.421 nan 8.240 nan 0.000 0.489 168 S N 0.448 116.211 115.700 0.105 0.000 2.569 168 S HA 0.656 5.126 4.470 0.000 0.000 0.280 168 S C -2.485 172.166 174.600 0.085 0.000 1.111 168 S CA -1.225 57.071 58.200 0.159 0.000 0.887 168 S CB 1.754 65.024 63.200 0.118 0.000 1.095 168 S HN 0.446 nan 8.310 nan 0.000 0.476 169 P HA -0.074 nan 4.420 nan 0.000 0.215 169 P C 1.571 178.892 177.300 0.036 0.000 1.153 169 P CA 1.061 64.187 63.100 0.044 0.000 0.853 169 P CB 0.044 31.786 31.700 0.071 0.000 0.788 170 R N -0.079 120.406 120.500 -0.025 0.000 2.081 170 R HA -0.150 4.191 4.340 0.000 0.000 0.235 170 R C 1.793 177.982 176.300 -0.185 0.000 1.131 170 R CA 1.880 57.809 56.100 -0.286 0.000 0.960 170 R CB -1.045 29.034 30.300 -0.367 0.000 0.856 170 R HN 0.049 nan 8.270 nan 0.000 0.436 171 D N 0.089 120.443 120.400 -0.077 0.000 2.092 171 D HA -0.166 4.474 4.640 0.000 0.000 0.193 171 D C 1.888 178.176 176.300 -0.021 0.000 0.994 171 D CA 1.506 55.477 54.000 -0.047 0.000 0.828 171 D CB -0.206 40.579 40.800 -0.026 0.000 0.963 171 D HN 0.243 nan 8.370 nan 0.000 0.450 172 L N 0.473 121.708 121.223 0.020 0.000 1.994 172 L HA -0.139 4.201 4.340 0.000 0.000 0.208 172 L C 2.547 179.515 176.870 0.164 0.000 1.071 172 L CA 1.290 56.204 54.840 0.123 0.000 0.745 172 L CB -0.531 41.609 42.059 0.135 0.000 0.892 172 L HN -0.022 nan 8.230 nan 0.000 0.431 173 A N -0.410 122.463 122.820 0.088 0.000 1.902 173 A HA -0.197 4.123 4.320 0.000 0.000 0.217 173 A C 2.359 180.000 177.584 0.094 0.000 1.181 173 A CA 2.379 54.486 52.037 0.117 0.000 0.623 173 A CB -0.930 18.225 19.000 0.259 0.000 0.818 173 A HN 0.421 nan 8.150 nan 0.000 0.443 174 T N -0.060 114.497 114.554 0.004 0.000 2.857 174 T HA -0.080 4.271 4.350 0.000 0.000 0.266 174 T C 1.796 176.474 174.700 -0.036 0.000 1.048 174 T CA 1.279 63.350 62.100 -0.047 0.000 1.139 174 T CB -0.298 68.496 68.868 -0.124 0.000 0.874 174 T HN 0.296 nan 8.240 nan 0.000 0.455 175 L N 0.904 122.119 121.223 -0.014 0.000 2.017 175 L HA 0.034 4.374 4.340 0.000 0.000 0.208 175 L C 2.318 179.203 176.870 0.025 0.000 1.073 175 L CA 1.805 56.604 54.840 -0.069 0.000 0.745 175 L CB -0.680 41.284 42.059 -0.158 0.000 0.894 175 L HN 0.159 nan 8.230 nan 0.000 0.432 176 M N -1.169 118.539 119.600 0.180 0.000 2.175 176 M HA -0.150 4.330 4.480 0.000 0.000 0.264 176 M C 2.099 178.416 176.300 0.029 0.000 1.063 176 M CA 1.626 57.014 55.300 0.147 0.000 1.119 176 M CB -0.602 32.021 32.600 0.039 0.000 1.377 176 M HN 0.371 nan 8.290 nan 0.000 0.415 177 L N -0.258 120.972 121.223 0.012 0.000 2.012 177 L HA -0.294 4.046 4.340 0.000 0.000 0.210 177 L C 2.101 178.933 176.870 -0.064 0.000 1.073 177 L CA 1.788 56.609 54.840 -0.031 0.000 0.748 177 L CB -0.418 41.591 42.059 -0.084 0.000 0.891 177 L HN 0.266 nan 8.230 nan 0.000 0.431 178 K N -0.118 120.232 120.400 -0.084 0.000 2.057 178 K HA -0.171 4.150 4.320 0.000 0.000 0.207 178 K C 2.033 178.576 176.600 -0.095 0.000 1.049 178 K CA 1.807 58.033 56.287 -0.101 0.000 0.931 178 K CB -0.296 32.122 32.500 -0.136 0.000 0.714 178 K HN 0.375 nan 8.250 nan 0.000 0.440 179 I N 0.771 121.285 120.570 -0.094 0.000 2.208 179 I HA -0.219 3.951 4.170 0.000 0.000 0.245 179 I C 2.492 178.578 176.117 -0.053 0.000 1.097 179 I CA 1.481 62.734 61.300 -0.078 0.000 1.363 179 I CB -0.598 37.374 38.000 -0.047 0.000 1.051 179 I HN 0.301 nan 8.210 nan 0.000 0.413 180 G N -0.352 108.424 108.800 -0.039 0.000 2.443 180 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 180 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 180 G C 1.533 176.417 174.900 -0.027 0.000 1.131 180 G CA 0.271 45.353 45.100 -0.029 0.000 0.775 180 G HN 0.284 nan 8.290 nan 0.000 0.547 181 Q N -0.224 119.555 119.800 -0.035 0.000 2.451 181 Q HA 0.142 4.483 4.340 0.000 0.000 0.206 181 Q C 1.787 177.769 176.000 -0.031 0.000 0.947 181 Q CA 0.733 56.517 55.803 -0.031 0.000 0.937 181 Q CB 0.380 29.093 28.738 -0.042 0.000 1.025 181 Q HN 0.580 nan 8.270 nan 0.000 0.511 182 G N 0.861 109.638 108.800 -0.038 0.000 2.163 182 G HA2 -0.210 3.750 3.960 0.000 0.000 0.213 182 G HA3 -0.210 3.750 3.960 0.000 0.000 0.213 182 G C -0.134 174.743 174.900 -0.039 0.000 0.991 182 G CA -0.030 45.049 45.100 -0.035 0.000 0.653 182 G HN 0.368 nan 8.290 nan 0.000 0.518 183 E N -0.815 119.353 120.200 -0.054 0.000 2.280 183 E HA 0.772 5.122 4.350 0.000 0.000 0.261 183 E C 1.585 178.131 176.600 -0.090 0.000 1.088 183 E CA -0.370 55.995 56.400 -0.059 0.000 0.915 183 E CB 1.181 30.843 29.700 -0.064 0.000 1.141 183 E HN 0.301 nan 8.360 nan 0.000 0.433 184 I N -1.999 118.524 120.570 -0.079 0.000 4.538 184 I HA -0.400 3.770 4.170 0.000 0.000 0.053 184 I C 0.069 176.166 176.117 -0.034 0.000 0.613 184 I CA 1.186 62.424 61.300 -0.104 0.000 0.944 184 I CB -1.015 36.767 38.000 -0.364 0.000 0.852 184 I HN 0.412 nan 8.210 nan 0.000 0.162 185 L N 1.821 123.012 121.223 -0.054 0.000 2.331 185 L HA 0.452 4.792 4.340 0.000 0.000 0.275 185 L C 0.811 177.670 176.870 -0.017 0.000 1.022 185 L CA -0.383 54.448 54.840 -0.015 0.000 0.812 185 L CB 1.707 43.745 42.059 -0.034 0.000 1.257 185 L HN 0.396 nan 8.230 nan 0.000 0.435 186 S N 1.266 116.965 115.700 -0.002 0.000 2.576 186 S HA 0.126 4.596 4.470 0.000 0.000 0.272 186 S C -1.895 172.686 174.600 -0.032 0.000 1.352 186 S CA -0.882 57.313 58.200 -0.009 0.000 1.021 186 S CB 0.580 63.782 63.200 0.004 0.000 0.887 186 S HN 0.435 nan 8.310 nan 0.000 0.542 187 P HA -0.154 nan 4.420 nan 0.000 0.215 187 P C 1.707 178.974 177.300 -0.055 0.000 1.157 187 P CA 1.356 64.433 63.100 -0.039 0.000 0.874 187 P CB -0.054 31.631 31.700 -0.025 0.000 0.790 188 R N -0.362 120.113 120.500 -0.042 0.000 2.103 188 R HA -0.120 4.221 4.340 0.000 0.000 0.242 188 R C 2.194 178.429 176.300 -0.108 0.000 1.142 188 R CA 2.169 58.240 56.100 -0.048 0.000 0.960 188 R CB -0.707 29.585 30.300 -0.014 0.000 0.858 188 R HN 0.072 nan 8.270 nan 0.000 0.439 189 S N -0.010 115.616 115.700 -0.123 0.000 2.406 189 S HA -0.089 4.381 4.470 0.000 0.000 0.228 189 S C 1.744 176.107 174.600 -0.395 0.000 1.020 189 S CA 1.090 59.109 58.200 -0.302 0.000 0.965 189 S CB -0.210 62.931 63.200 -0.098 0.000 0.798 189 S HN 0.394 nan 8.310 nan 0.000 0.488 190 R N 1.433 121.811 120.500 -0.202 0.000 2.073 190 R HA -0.138 4.202 4.340 0.000 0.000 0.234 190 R C 1.410 177.604 176.300 -0.176 0.000 1.134 190 R CA 1.887 57.889 56.100 -0.164 0.000 0.952 190 R CB -0.332 29.911 30.300 -0.096 0.000 0.850 190 R HN 0.205 nan 8.270 nan 0.000 0.433 191 D N -0.042 120.268 120.400 -0.151 0.000 2.104 191 D HA -0.195 4.445 4.640 0.000 0.000 0.194 191 D C 1.988 178.199 176.300 -0.148 0.000 0.994 191 D CA 1.363 55.293 54.000 -0.117 0.000 0.830 191 D CB -0.200 40.551 40.800 -0.082 0.000 0.959 191 D HN 0.162 nan 8.370 nan 0.000 0.452 192 R N 0.457 120.814 120.500 -0.238 0.000 2.090 192 R HA 0.020 4.361 4.340 0.000 0.000 0.228 192 R C 2.296 178.435 176.300 -0.268 0.000 1.110 192 R CA 0.557 56.519 56.100 -0.231 0.000 0.973 192 R CB -0.729 29.431 30.300 -0.233 0.000 0.869 192 R HN 0.203 nan 8.270 nan 0.000 0.440 193 L N 0.091 121.022 121.223 -0.486 0.000 2.012 193 L HA -0.150 4.190 4.340 0.000 0.000 0.210 193 L C 1.877 178.705 176.870 -0.069 0.000 1.073 193 L CA 1.695 56.405 54.840 -0.217 0.000 0.748 193 L CB -0.274 41.675 42.059 -0.185 0.000 0.891 193 L HN 0.273 nan 8.230 nan 0.000 0.431 194 L N -0.493 120.671 121.223 -0.098 0.000 2.056 194 L HA -0.215 4.125 4.340 0.000 0.000 0.207 194 L C 2.261 179.098 176.870 -0.054 0.000 1.078 194 L CA 1.555 56.351 54.840 -0.073 0.000 0.749 194 L CB -0.802 41.212 42.059 -0.075 0.000 0.901 194 L HN 0.395 nan 8.230 nan 0.000 0.433 195 D N 0.668 121.038 120.400 -0.050 0.000 2.104 195 D HA -0.217 4.423 4.640 0.000 0.000 0.194 195 D C 2.166 178.460 176.300 -0.010 0.000 0.994 195 D CA 1.467 55.451 54.000 -0.025 0.000 0.830 195 D CB 0.006 40.794 40.800 -0.019 0.000 0.959 195 D HN 0.228 nan 8.370 nan 0.000 0.452 196 I N -0.160 120.415 120.570 0.007 0.000 2.208 196 I HA -0.265 3.906 4.170 0.000 0.000 0.245 196 I C 2.327 178.436 176.117 -0.014 0.000 1.097 196 I CA 0.982 62.297 61.300 0.025 0.000 1.363 196 I CB -0.248 37.808 38.000 0.092 0.000 1.051 196 I HN 0.156 nan 8.210 nan 0.000 0.413 197 M N -0.425 119.155 119.600 -0.032 0.000 2.557 197 M HA -0.066 4.414 4.480 0.000 0.000 0.259 197 M C 1.870 178.111 176.300 -0.098 0.000 1.086 197 M CA 1.095 56.339 55.300 -0.093 0.000 1.096 197 M CB -0.145 32.384 32.600 -0.119 0.000 1.424 197 M HN 0.103 nan 8.290 nan 0.000 0.488 198 R N -0.186 120.287 120.500 -0.044 0.000 2.297 198 R HA 0.091 4.431 4.340 0.000 0.000 0.197 198 R C 0.911 177.206 176.300 -0.007 0.000 0.943 198 R CA 0.377 56.472 56.100 -0.009 0.000 1.038 198 R CB 0.231 30.527 30.300 -0.006 0.000 0.957 198 R HN 0.303 nan 8.270 nan 0.000 0.484 199 R N 0.665 121.148 120.500 -0.028 0.000 2.652 199 R HA 0.070 4.411 4.340 0.000 0.000 0.372 199 R C 0.080 176.359 176.300 -0.036 0.000 1.104 199 R CA -0.042 56.046 56.100 -0.019 0.000 1.072 199 R CB 1.000 31.295 30.300 -0.009 0.000 1.367 199 R HN 0.096 nan 8.270 nan 0.000 0.577 200 T N -2.189 112.322 114.554 -0.072 0.000 2.828 200 T HA 0.133 4.483 4.350 0.000 0.000 0.290 200 T C 1.272 175.951 174.700 -0.036 0.000 1.019 200 T CA -0.629 61.416 62.100 -0.090 0.000 1.031 200 T CB 1.724 70.468 68.868 -0.207 0.000 1.001 200 T HN 0.002 nan 8.240 nan 0.000 0.531 201 V N -1.540 118.358 119.914 -0.027 0.000 3.542 201 V HA 0.381 4.501 4.120 0.000 0.000 0.296 201 V C 0.344 176.444 176.094 0.011 0.000 1.364 201 V CA -0.199 62.099 62.300 -0.003 0.000 1.118 201 V CB -0.674 31.147 31.823 -0.004 0.000 0.972 201 V HN 0.924 nan 8.190 nan 0.000 0.430 202 T N 2.719 117.284 114.554 0.019 0.000 2.912 202 T HA 0.472 4.822 4.350 0.000 0.000 0.326 202 T C 0.030 174.807 174.700 0.128 0.000 1.080 202 T CA -0.218 61.910 62.100 0.046 0.000 1.000 202 T CB 0.404 69.289 68.868 0.027 0.000 1.008 202 T HN 0.397 nan 8.240 nan 0.000 0.473 203 N N 1.335 120.092 118.700 0.094 0.000 2.365 203 N HA 0.051 4.791 4.740 0.000 0.000 0.257 203 N C 1.361 176.871 175.510 -0.001 0.000 1.287 203 N CA -0.005 53.096 53.050 0.084 0.000 0.882 203 N CB 1.149 39.680 38.487 0.074 0.000 1.250 203 N HN 0.644 nan 8.380 nan 0.000 0.507 204 T N -2.500 112.058 114.554 0.008 0.000 3.129 204 T HA 0.254 4.604 4.350 0.000 0.000 0.251 204 T C 1.495 176.177 174.700 -0.029 0.000 1.117 204 T CA 0.256 62.347 62.100 -0.014 0.000 1.034 204 T CB 0.411 69.275 68.868 -0.006 0.000 0.968 204 T HN 0.018 nan 8.240 nan 0.000 0.526 205 L N -0.509 120.690 121.223 -0.040 0.000 2.838 205 L HA 0.450 4.790 4.340 0.000 0.000 0.184 205 L C 2.335 179.162 176.870 -0.072 0.000 1.336 205 L CA -0.424 54.390 54.840 -0.043 0.000 2.330 205 L CB -0.580 41.465 42.059 -0.024 0.000 2.220 205 L HN 0.001 nan 8.230 nan 0.000 1.026 206 L N 0.435 121.593 121.223 -0.107 0.000 2.042 206 L HA -0.156 4.185 4.340 0.000 0.000 0.210 206 L C -0.456 176.335 176.870 -0.132 0.000 1.076 206 L CA 1.625 56.409 54.840 -0.093 0.000 0.749 206 L CB -1.569 40.412 42.059 -0.129 0.000 0.893 206 L HN 0.296 nan 8.230 nan 0.000 0.432 207 P HA -0.146 nan 4.420 nan 0.000 0.220 207 P C 1.257 178.475 177.300 -0.136 0.000 1.148 207 P CA 1.501 64.475 63.100 -0.211 0.000 0.803 207 P CB -0.025 31.522 31.700 -0.255 0.000 0.782 208 A N -0.361 122.395 122.820 -0.107 0.000 2.172 208 A HA 0.067 4.387 4.320 0.000 0.000 0.216 208 A C 2.130 179.661 177.584 -0.089 0.000 1.154 208 A CA 1.542 53.529 52.037 -0.084 0.000 0.701 208 A CB -1.432 17.532 19.000 -0.059 0.000 0.789 208 A HN 0.308 nan 8.150 nan 0.000 0.465 209 G N -0.965 107.782 108.800 -0.088 0.000 3.126 209 G HA2 0.419 4.380 3.960 0.000 0.000 0.224 209 G HA3 0.419 4.380 3.960 0.000 0.000 0.224 209 G C 0.362 175.152 174.900 -0.183 0.000 1.142 209 G CA -0.308 44.739 45.100 -0.089 0.000 0.759 209 G HN 0.358 nan 8.290 nan 0.000 0.550 210 L N 0.799 121.860 121.223 -0.270 0.000 2.379 210 L HA 0.604 4.944 4.340 0.000 0.000 0.269 210 L C 1.157 177.606 176.870 -0.701 0.000 1.084 210 L CA -0.959 53.504 54.840 -0.629 0.000 0.802 210 L CB 1.174 43.016 42.059 -0.362 0.000 1.175 210 L HN 0.074 nan 8.230 nan 0.000 0.448 211 G N 0.702 108.758 108.800 -1.240 0.000 2.562 211 G HA2 0.252 4.213 3.960 0.000 0.000 0.275 211 G HA3 0.252 4.213 3.960 0.000 0.000 0.275 211 G C -0.490 174.277 174.900 -0.221 0.000 1.196 211 G CA -0.708 44.083 45.100 -0.515 0.000 0.908 211 G HN 0.561 nan 8.290 nan 0.000 0.524 212 K N -0.158 120.192 120.400 -0.083 0.000 2.484 212 K HA 0.332 4.652 4.320 0.000 0.000 0.280 212 K C 1.229 177.837 176.600 0.015 0.000 1.013 212 K CA 1.256 57.524 56.287 -0.032 0.000 1.029 212 K CB 0.610 33.103 32.500 -0.011 0.000 0.902 212 K HN 0.985 nan 8.250 nan 0.000 0.481 213 G N 1.171 109.977 108.800 0.011 0.000 2.217 213 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 213 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 213 G C 0.223 175.155 174.900 0.053 0.000 0.990 213 G CA -0.029 45.091 45.100 0.035 0.000 0.627 213 G HN 0.847 nan 8.290 nan 0.000 0.522 214 A N 0.409 123.268 122.820 0.064 0.000 2.351 214 A HA 0.777 5.097 4.320 0.000 0.000 0.257 214 A C 0.762 178.364 177.584 0.031 0.000 1.087 214 A CA 1.287 53.383 52.037 0.099 0.000 0.798 214 A CB 0.453 19.561 19.000 0.179 0.000 1.033 214 A HN 1.806 nan 8.150 nan 0.000 0.488 215 T N -0.952 113.617 114.554 0.025 0.000 2.930 215 T HA 0.713 5.064 4.350 0.000 0.000 0.290 215 T C -0.515 174.167 174.700 -0.029 0.000 1.052 215 T CA -0.563 61.535 62.100 -0.004 0.000 1.017 215 T CB 1.318 70.185 68.868 -0.002 0.000 1.137 215 T HN 1.054 nan 8.240 nan 0.000 0.511 216 I N 0.709 121.262 120.570 -0.029 0.000 2.649 216 I HA 0.623 4.794 4.170 0.000 0.000 0.289 216 I C -1.189 174.953 176.117 0.042 0.000 1.222 216 I CA -1.088 60.184 61.300 -0.046 0.000 1.046 216 I CB 1.547 39.473 38.000 -0.122 0.000 1.272 216 I HN 1.064 nan 8.210 nan 0.000 0.425 217 A N 6.385 129.199 122.820 -0.009 0.000 2.252 217 A HA 0.742 5.062 4.320 0.000 0.000 0.309 217 A C -0.816 176.746 177.584 -0.037 0.000 1.285 217 A CA 0.076 52.095 52.037 -0.030 0.000 0.900 217 A CB -0.174 18.768 19.000 -0.097 0.000 1.157 217 A HN 0.988 nan 8.150 nan 0.000 0.536 218 H N -0.281 118.679 119.070 -0.183 0.000 2.948 218 H HA 0.840 5.396 4.556 0.000 0.000 0.315 218 H C -1.200 174.034 175.328 -0.156 0.000 1.360 218 H CA -1.040 54.879 56.048 -0.215 0.000 1.125 218 H CB 1.218 30.885 29.762 -0.159 0.000 1.844 218 H HN 0.410 nan 8.280 nan 0.000 0.529 219 K N 1.067 121.320 120.400 -0.244 0.000 2.581 219 K HA 0.353 4.673 4.320 0.000 0.000 0.249 219 K C -1.161 175.417 176.600 -0.037 0.000 0.966 219 K CA -0.090 56.077 56.287 -0.201 0.000 0.811 219 K CB 1.787 34.242 32.500 -0.075 0.000 1.223 219 K HN 0.951 nan 8.250 nan 0.000 0.438 220 T N 0.098 114.635 114.554 -0.027 0.000 2.899 220 T HA 0.781 5.131 4.350 0.000 0.000 0.284 220 T C 0.410 175.113 174.700 0.005 0.000 1.004 220 T CA -0.602 61.517 62.100 0.032 0.000 1.043 220 T CB 1.509 70.405 68.868 0.048 0.000 1.013 220 T HN 0.572 nan 8.240 nan 0.000 0.518 221 G N 0.287 109.089 108.800 0.002 0.000 2.638 221 G HA2 0.547 4.507 3.960 0.000 0.000 0.302 221 G HA3 0.547 4.507 3.960 0.000 0.000 0.302 221 G C -1.947 172.946 174.900 -0.013 0.000 1.365 221 G CA -0.666 44.433 45.100 -0.002 0.000 0.987 221 G HN 0.808 nan 8.290 nan 0.000 0.495 222 D N 1.102 121.494 120.400 -0.014 0.000 2.764 222 D HA 0.218 4.859 4.640 0.000 0.000 0.227 222 D C 0.595 176.876 176.300 -0.030 0.000 1.347 222 D CA -0.635 53.345 54.000 -0.033 0.000 0.953 222 D CB 1.357 42.130 40.800 -0.044 0.000 1.476 222 D HN 0.434 nan 8.370 nan 0.000 0.585 223 I N 1.209 121.760 120.570 -0.032 0.000 3.936 223 I HA 0.619 4.789 4.170 0.000 0.000 0.330 223 I C 1.084 177.168 176.117 -0.054 0.000 1.509 223 I CA -0.088 61.208 61.300 -0.007 0.000 1.126 223 I CB 0.469 38.490 38.000 0.035 0.000 1.115 223 I HN 0.534 nan 8.210 nan 0.000 0.424 224 G N 3.642 112.308 108.800 -0.223 0.000 3.586 224 G HA2 -0.356 3.604 3.960 0.000 0.000 0.212 224 G HA3 -0.356 3.604 3.960 0.000 0.000 0.212 224 G C 0.822 175.488 174.900 -0.391 0.000 1.411 224 G CA 0.506 45.213 45.100 -0.656 0.000 0.898 224 G HN 0.598 nan 8.290 nan 0.000 0.575 225 I N -0.004 120.507 120.570 -0.098 0.000 3.578 225 I HA 0.572 4.742 4.170 0.000 0.000 0.295 225 I C 0.196 176.329 176.117 0.028 0.000 1.280 225 I CA 0.043 61.352 61.300 0.016 0.000 1.347 225 I CB 0.223 38.291 38.000 0.112 0.000 1.051 225 I HN 0.140 nan 8.210 nan 0.000 0.460 226 V N 1.668 121.588 119.914 0.010 0.000 2.709 226 V HA 0.519 4.640 4.120 0.000 0.000 0.308 226 V C -0.522 175.561 176.094 -0.018 0.000 1.062 226 V CA -0.733 61.587 62.300 0.033 0.000 0.901 226 V CB 2.397 34.272 31.823 0.085 0.000 1.003 226 V HN 0.084 nan 8.190 nan 0.000 0.425 227 V N 3.281 123.176 119.914 -0.032 0.000 2.789 227 V HA 1.059 5.180 4.120 0.000 0.000 0.311 227 V C 0.077 176.129 176.094 -0.071 0.000 1.073 227 V CA 0.627 62.898 62.300 -0.049 0.000 0.921 227 V CB 1.872 33.664 31.823 -0.051 0.000 1.009 227 V HN 1.200 nan 8.190 nan 0.000 0.426 228 G N 3.489 112.253 108.800 -0.061 0.000 2.550 228 G HA2 0.611 4.571 3.960 0.000 0.000 0.293 228 G HA3 0.611 4.571 3.960 0.000 0.000 0.293 228 G C -2.251 172.625 174.900 -0.039 0.000 1.402 228 G CA -0.264 44.787 45.100 -0.081 0.000 0.784 228 G HN 0.813 nan 8.290 nan 0.000 0.482 229 D N -1.347 119.027 120.400 -0.043 0.000 2.745 229 D HA 0.666 5.307 4.640 0.000 0.000 0.221 229 D C -0.806 175.472 176.300 -0.038 0.000 1.237 229 D CA 0.416 54.416 54.000 -0.000 0.000 0.781 229 D CB 1.953 42.763 40.800 0.016 0.000 1.575 229 D HN 1.053 nan 8.370 nan 0.000 0.482 230 A N 1.093 123.897 122.820 -0.027 0.000 2.520 230 A HA 0.954 5.274 4.320 0.000 0.000 0.298 230 A C -0.213 177.284 177.584 -0.144 0.000 1.051 230 A CA 0.141 52.124 52.037 -0.089 0.000 0.690 230 A CB 1.815 20.788 19.000 -0.044 0.000 1.281 230 A HN 0.826 nan 8.150 nan 0.000 0.402 231 G N -0.328 108.364 108.800 -0.180 0.000 2.490 231 G HA2 0.580 4.540 3.960 0.000 0.000 0.308 231 G HA3 0.580 4.540 3.960 0.000 0.000 0.308 231 G C -1.529 173.250 174.900 -0.202 0.000 1.286 231 G CA -0.207 44.759 45.100 -0.223 0.000 0.825 231 G HN 1.145 nan 8.290 nan 0.000 0.479 232 M N 1.065 120.547 119.600 -0.197 0.000 2.181 232 M HA 0.671 5.151 4.480 0.000 0.000 0.323 232 M C -1.205 174.961 176.300 -0.223 0.000 1.004 232 M CA -0.575 54.614 55.300 -0.185 0.000 0.941 232 M CB 1.948 34.465 32.600 -0.138 0.000 1.579 232 M HN 0.306 nan 8.290 nan 0.000 0.427 233 V N 4.396 124.077 119.914 -0.388 0.000 2.394 233 V HA 0.412 4.532 4.120 0.000 0.000 0.282 233 V C -0.677 175.267 176.094 -0.250 0.000 1.031 233 V CA -0.703 61.347 62.300 -0.417 0.000 0.881 233 V CB 1.609 32.908 31.823 -0.873 0.000 0.982 233 V HN 0.721 nan 8.190 nan 0.000 0.451 234 D N 5.555 125.900 120.400 -0.091 0.000 2.329 234 D HA 0.449 5.090 4.640 0.000 0.000 0.232 234 D C -0.178 176.163 176.300 0.068 0.000 1.088 234 D CA -0.139 53.855 54.000 -0.010 0.000 0.835 234 D CB 1.753 42.547 40.800 -0.009 0.000 1.078 234 D HN 0.400 nan 8.370 nan 0.000 0.495 235 M N 2.925 122.589 119.600 0.108 0.000 2.274 235 M HA 0.191 4.672 4.480 0.000 0.000 0.344 235 M C -1.267 175.094 176.300 0.101 0.000 1.161 235 M CA -1.710 53.684 55.300 0.156 0.000 1.126 235 M CB 1.424 34.081 32.600 0.096 0.000 1.522 235 M HN 0.051 nan 8.290 nan 0.000 0.461 236 P HA -0.147 nan 4.420 nan 0.000 0.222 236 P C 0.364 177.694 177.300 0.049 0.000 1.147 236 P CA 1.386 64.532 63.100 0.076 0.000 0.790 236 P CB -0.409 31.343 31.700 0.086 0.000 0.780 237 N N -0.371 118.355 118.700 0.044 0.000 2.571 237 N HA 0.007 4.747 4.740 0.000 0.000 0.189 237 N C 1.355 176.870 175.510 0.008 0.000 1.154 237 N CA 1.109 54.170 53.050 0.018 0.000 0.907 237 N CB -1.097 37.391 38.487 0.002 0.000 0.977 237 N HN 0.240 nan 8.380 nan 0.000 0.449 238 G N -1.308 107.502 108.800 0.016 0.000 2.213 238 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 238 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 238 G C -0.245 174.658 174.900 0.005 0.000 0.991 238 G CA 0.081 45.186 45.100 0.009 0.000 0.629 238 G HN 0.499 nan 8.290 nan 0.000 0.517 239 Q N -0.064 119.739 119.800 0.005 0.000 2.306 239 Q HA 0.570 4.910 4.340 0.000 0.000 0.241 239 Q C 0.310 176.336 176.000 0.043 0.000 0.948 239 Q CA -0.206 55.596 55.803 -0.000 0.000 0.886 239 Q CB 1.163 29.876 28.738 -0.042 0.000 1.227 239 Q HN 0.439 nan 8.270 nan 0.000 0.457 240 R N 1.675 122.202 120.500 0.046 0.000 2.561 240 R HA 0.426 4.766 4.340 0.000 0.000 0.297 240 R C -1.788 174.600 176.300 0.146 0.000 0.969 240 R CA -0.426 55.708 56.100 0.057 0.000 0.879 240 R CB 1.016 31.328 30.300 0.020 0.000 1.178 240 R HN 0.681 nan 8.270 nan 0.000 0.445 241 Y N 1.254 121.585 120.300 0.052 0.000 2.588 241 Y HA 0.650 5.200 4.550 -0.000 0.000 0.343 241 Y C -1.155 174.830 175.900 0.141 0.000 1.065 241 Y CA -1.307 56.859 58.100 0.111 0.000 1.038 241 Y CB 1.134 39.700 38.460 0.175 0.000 1.297 241 Y HN 0.291 nan 8.280 nan 0.000 0.467 242 V N -0.041 120.081 119.914 0.347 0.000 2.732 242 V HA 1.036 5.157 4.120 0.000 0.000 0.310 242 V C -0.415 175.809 176.094 0.216 0.000 1.053 242 V CA -0.483 61.923 62.300 0.178 0.000 0.957 242 V CB 0.898 32.810 31.823 0.148 0.000 1.018 242 V HN 1.554 nan 8.190 nan 0.000 0.452 243 A N 2.580 125.360 122.820 -0.067 0.000 2.459 243 A HA 1.007 5.328 4.320 0.000 0.000 0.296 243 A C -0.437 176.911 177.584 -0.394 0.000 1.039 243 A CA -0.103 51.632 52.037 -0.504 0.000 0.698 243 A CB 1.524 20.335 19.000 -0.315 0.000 1.261 243 A HN 2.509 nan 8.150 nan 0.000 0.405 244 A N 1.924 124.453 122.820 -0.484 0.000 2.488 244 A HA 0.853 5.173 4.320 0.000 0.000 0.298 244 A C -0.924 176.538 177.584 -0.204 0.000 1.044 244 A CA -0.155 51.746 52.037 -0.226 0.000 0.693 244 A CB 1.399 20.354 19.000 -0.075 0.000 1.272 244 A HN 1.773 nan 8.150 nan 0.000 0.402 245 M N 3.125 122.639 119.600 -0.143 0.000 2.371 245 M HA 0.695 5.175 4.480 0.000 0.000 0.287 245 M C -2.069 174.110 176.300 -0.203 0.000 1.149 245 M CA -0.480 54.751 55.300 -0.115 0.000 0.929 245 M CB 1.798 34.390 32.600 -0.014 0.000 1.683 245 M HN 0.671 nan 8.290 nan 0.000 0.470 246 M N 4.371 123.739 119.600 -0.387 0.000 2.457 246 M HA 0.657 5.137 4.480 0.000 0.000 0.300 246 M C -1.470 174.472 176.300 -0.596 0.000 1.141 246 M CA -0.817 54.113 55.300 -0.618 0.000 0.901 246 M CB 1.975 33.874 32.600 -1.168 0.000 1.687 246 M HN 0.497 nan 8.290 nan 0.000 0.449 247 V N 2.643 122.385 119.914 -0.286 0.000 2.524 247 V HA 0.384 4.504 4.120 0.000 0.000 0.297 247 V C -0.266 175.873 176.094 0.076 0.000 1.035 247 V CA -1.054 61.217 62.300 -0.049 0.000 0.867 247 V CB 2.236 34.045 31.823 -0.023 0.000 1.004 247 V HN 0.741 nan 8.190 nan 0.000 0.426 248 K N 5.224 125.763 120.400 0.231 0.000 2.249 248 K HA 0.746 5.066 4.320 0.000 0.000 0.280 248 K C -0.090 176.573 176.600 0.104 0.000 1.033 248 K CA -0.571 55.825 56.287 0.181 0.000 0.946 248 K CB 1.120 33.741 32.500 0.201 0.000 1.005 248 K HN 0.833 nan 8.250 nan 0.000 0.469 249 R N 1.063 121.605 120.500 0.070 0.000 2.710 249 R HA 0.416 4.756 4.340 0.000 0.000 0.270 249 R C -3.221 173.109 176.300 0.050 0.000 1.021 249 R CA -2.203 53.925 56.100 0.047 0.000 0.889 249 R CB 0.388 30.698 30.300 0.018 0.000 1.243 249 R HN 0.235 nan 8.270 nan 0.000 0.464 250 P HA -0.105 nan 4.420 nan 0.000 0.267 250 P C -1.048 176.305 177.300 0.088 0.000 1.200 250 P CA -0.005 63.143 63.100 0.079 0.000 0.772 250 P CB 0.138 31.878 31.700 0.067 0.000 0.855 251 Y N 3.670 123.984 120.300 0.024 0.000 2.852 251 Y HA -0.210 4.339 4.550 -0.001 0.000 0.343 251 Y C 1.333 177.246 175.900 0.020 0.000 1.280 251 Y CA 1.282 59.395 58.100 0.023 0.000 1.604 251 Y CB -1.037 37.434 38.460 0.020 0.000 1.216 251 Y HN 0.564 nan 8.280 nan 0.000 0.541 252 N N 2.320 120.781 118.700 -0.399 0.000 2.741 252 N HA -0.334 4.406 4.740 0.000 0.000 0.251 252 N C -0.934 174.534 175.510 -0.069 0.000 1.112 252 N CA 0.684 53.595 53.050 -0.231 0.000 0.750 252 N CB -0.679 37.722 38.487 -0.143 0.000 1.119 252 N HN 0.651 nan 8.380 nan 0.000 0.561 253 D N 0.970 121.347 120.400 -0.037 0.000 2.434 253 D HA 0.018 4.659 4.640 0.000 0.000 0.252 253 D C -0.996 175.296 176.300 -0.014 0.000 1.185 253 D CA -1.450 52.548 54.000 -0.003 0.000 0.886 253 D CB 0.948 41.755 40.800 0.011 0.000 1.148 253 D HN 0.203 nan 8.370 nan 0.000 0.483 254 P HA -0.072 nan 4.420 nan 0.000 0.226 254 P C 1.053 178.349 177.300 -0.007 0.000 1.153 254 P CA 0.537 63.631 63.100 -0.010 0.000 0.777 254 P CB 0.351 32.048 31.700 -0.004 0.000 0.794 255 R N -0.149 120.350 120.500 -0.001 0.000 2.152 255 R HA -0.040 4.301 4.340 0.000 0.000 0.232 255 R C 2.611 178.911 176.300 -0.000 0.000 1.117 255 R CA 1.475 57.576 56.100 0.001 0.000 0.981 255 R CB -1.090 29.214 30.300 0.007 0.000 0.870 255 R HN 0.256 nan 8.270 nan 0.000 0.451 256 G N 0.583 109.381 108.800 -0.003 0.000 2.394 256 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 256 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 256 G C 1.534 176.426 174.900 -0.012 0.000 1.165 256 G CA 0.866 45.963 45.100 -0.005 0.000 0.784 256 G HN 0.434 nan 8.290 nan 0.000 0.535 257 S N 0.759 116.448 115.700 -0.018 0.000 2.387 257 S HA -0.061 4.409 4.470 0.000 0.000 0.226 257 S C 2.025 176.617 174.600 -0.014 0.000 1.026 257 S CA 1.602 59.790 58.200 -0.019 0.000 0.972 257 S CB -0.161 63.025 63.200 -0.023 0.000 0.814 257 S HN 0.334 nan 8.310 nan 0.000 0.477 258 E N 1.492 121.685 120.200 -0.011 0.000 2.110 258 E HA -0.074 4.276 4.350 0.000 0.000 0.193 258 E C 1.825 178.420 176.600 -0.008 0.000 0.988 258 E CA 0.863 57.256 56.400 -0.011 0.000 0.804 258 E CB -0.628 29.066 29.700 -0.009 0.000 0.745 258 E HN 0.471 nan 8.360 nan 0.000 0.458 259 L N 0.206 121.427 121.223 -0.003 0.000 2.046 259 L HA -0.075 4.266 4.340 0.000 0.000 0.208 259 L C 2.134 179.008 176.870 0.007 0.000 1.077 259 L CA 1.586 56.427 54.840 0.002 0.000 0.747 259 L CB -0.366 41.698 42.059 0.008 0.000 0.896 259 L HN 0.254 nan 8.230 nan 0.000 0.432 260 I N -0.883 119.691 120.570 0.007 0.000 2.179 260 I HA -0.309 3.861 4.170 0.000 0.000 0.242 260 I C 2.611 178.742 176.117 0.023 0.000 1.088 260 I CA 1.232 62.544 61.300 0.021 0.000 1.357 260 I CB -0.393 37.609 38.000 0.003 0.000 1.051 260 I HN 0.234 nan 8.210 nan 0.000 0.409 261 R N 0.519 121.019 120.500 0.001 0.000 2.091 261 R HA -0.197 4.143 4.340 0.000 0.000 0.238 261 R C 2.329 178.621 176.300 -0.013 0.000 1.136 261 R CA 1.363 57.457 56.100 -0.010 0.000 0.959 261 R CB -0.346 29.941 30.300 -0.022 0.000 0.856 261 R HN 0.525 nan 8.270 nan 0.000 0.437 262 Q N 0.063 119.854 119.800 -0.016 0.000 2.123 262 Q HA -0.073 4.267 4.340 0.000 0.000 0.199 262 Q C 2.313 178.286 176.000 -0.044 0.000 0.966 262 Q CA 1.190 56.975 55.803 -0.029 0.000 0.845 262 Q CB -0.083 28.639 28.738 -0.027 0.000 0.907 262 Q HN 0.216 nan 8.270 nan 0.000 0.439 263 V N 0.946 120.843 119.914 -0.028 0.000 2.358 263 V HA -0.209 3.911 4.120 0.000 0.000 0.246 263 V C 2.521 178.559 176.094 -0.094 0.000 1.047 263 V CA 1.757 64.017 62.300 -0.067 0.000 1.035 263 V CB -0.533 31.290 31.823 -0.002 0.000 0.658 263 V HN 0.345 nan 8.190 nan 0.000 0.452 264 S N -0.239 115.486 115.700 0.040 0.000 2.365 264 S HA -0.310 4.160 4.470 0.000 0.000 0.225 264 S C 2.238 176.848 174.600 0.017 0.000 1.039 264 S CA 2.332 60.594 58.200 0.105 0.000 1.033 264 S CB -0.332 62.943 63.200 0.124 0.000 0.887 264 S HN 0.566 nan 8.310 nan 0.000 0.447 265 R N -0.126 120.361 120.500 -0.022 0.000 2.073 265 R HA -0.015 4.325 4.340 0.000 0.000 0.234 265 R C 2.498 178.758 176.300 -0.068 0.000 1.134 265 R CA 1.819 57.901 56.100 -0.030 0.000 0.952 265 R CB -0.319 29.954 30.300 -0.045 0.000 0.850 265 R HN 0.471 nan 8.270 nan 0.000 0.433 266 M N -0.180 119.338 119.600 -0.135 0.000 2.108 266 M HA -0.181 4.299 4.480 0.000 0.000 0.261 266 M C 2.209 178.308 176.300 -0.336 0.000 1.066 266 M CA 1.531 56.712 55.300 -0.197 0.000 1.107 266 M CB -0.092 32.386 32.600 -0.204 0.000 1.356 266 M HN 0.041 nan 8.290 nan 0.000 0.406 267 V N -1.037 118.579 119.914 -0.498 0.000 2.307 267 V HA -0.270 3.850 4.120 0.000 0.000 0.245 267 V C 2.101 177.692 176.094 -0.838 0.000 1.045 267 V CA 1.785 63.547 62.300 -0.897 0.000 1.024 267 V CB -0.860 30.169 31.823 -1.324 0.000 0.651 267 V HN 0.391 nan 8.190 nan 0.000 0.449 268 Y N 1.112 121.134 120.300 -0.465 0.000 2.114 268 Y HA -0.328 4.222 4.550 0.000 0.000 0.282 268 Y C 2.709 178.500 175.900 -0.181 0.000 1.165 268 Y CA 2.225 60.202 58.100 -0.204 0.000 1.148 268 Y CB -0.222 38.244 38.460 0.010 0.000 0.972 268 Y HN 0.304 nan 8.280 nan 0.000 0.504 269 Q N -0.679 119.130 119.800 0.015 0.000 2.119 269 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 269 Q C 2.499 178.426 176.000 -0.122 0.000 0.972 269 Q CA 1.125 56.927 55.803 -0.002 0.000 0.847 269 Q CB -0.318 28.423 28.738 0.004 0.000 0.903 269 Q HN 0.607 nan 8.270 nan 0.000 0.433 270 A N 0.583 123.255 122.820 -0.247 0.000 1.902 270 A HA -0.160 4.161 4.320 0.000 0.000 0.217 270 A C 1.673 179.188 177.584 -0.115 0.000 1.181 270 A CA 1.119 53.017 52.037 -0.231 0.000 0.623 270 A CB -0.570 18.218 19.000 -0.352 0.000 0.818 270 A HN 0.272 nan 8.150 nan 0.000 0.443 271 F N 0.825 120.594 119.950 -0.303 0.000 2.234 271 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 271 F C 2.461 178.102 175.800 -0.266 0.000 1.087 271 F CA 0.984 58.791 58.000 -0.322 0.000 1.340 271 F CB -0.794 37.931 39.000 -0.459 0.000 1.031 271 F HN 0.627 nan 8.300 nan 0.000 0.500 272 E N 1.210 121.353 120.200 -0.095 0.000 2.299 272 E HA -0.143 4.207 4.350 0.000 0.000 0.193 272 E C 1.771 178.348 176.600 -0.038 0.000 0.998 272 E CA 0.898 57.243 56.400 -0.091 0.000 0.851 272 E CB -0.367 29.275 29.700 -0.097 0.000 0.795 272 E HN 0.500 nan 8.360 nan 0.000 0.492 273 K N 0.992 121.371 120.400 -0.034 0.000 2.242 273 K HA 0.073 4.393 4.320 0.000 0.000 0.200 273 K C 2.201 178.785 176.600 -0.027 0.000 1.050 273 K CA 0.168 56.439 56.287 -0.027 0.000 0.981 273 K CB -0.212 32.271 32.500 -0.029 0.000 0.795 273 K HN 0.121 nan 8.250 nan 0.000 0.477 274 L N 2.114 123.323 121.223 -0.024 0.000 2.127 274 L HA -0.086 4.255 4.340 0.000 0.000 0.211 274 L C 1.782 178.630 176.870 -0.036 0.000 1.089 274 L CA 0.576 55.401 54.840 -0.025 0.000 0.757 274 L CB -0.245 41.809 42.059 -0.007 0.000 0.899 274 L HN 0.268 nan 8.230 nan 0.000 0.434 275 S N 0.000 115.677 115.700 -0.039 0.000 2.498 275 S HA 0.000 4.470 4.470 0.000 0.000 0.327 275 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 275 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517