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 2avf_1_D DATA FIRST_RESID 5 DATA SEQUENCE APVDISTLPR VKVDLVKPPF VHAHDQVAKT GPRVVEFTMT IEEKKLVIDR DATA SEQUENCE EGTEIHAMTF NGSVPGPLMV VHENDYVELR LINPDTNTLL HNIDFHAATG DATA SEQUENCE ALGGGALTQV NPGEETTLRF KATKPGVFVY HCAPEGMVPW HVTSGMNGAI DATA SEQUENCE MVLPRDGLKD EKGQPLTYDK IYYVGEQDFY VPKDEAGNYK KYETPGEAYE DATA SEQUENCE DAVKAMRTLT PTHIVFNGAV GALTGDHALT AAVGERVLVV HSQANRDTRP DATA SEQUENCE HLIGGHGDYV WATGKFRNPP DLDQETWLIP GGTAGAAFYT FRQPGVYAYV DATA SEQUENCE NHNLIEAFEL GAAGHFKVTG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.589 177.584 0.008 0.000 1.274 5 A CA 0.000 52.041 52.037 0.007 0.000 0.836 5 A CB 0.000 19.004 19.000 0.006 0.000 0.831 6 P HA 0.124 nan 4.420 nan 0.000 0.270 6 P C -0.568 176.734 177.300 0.003 0.000 1.149 6 P CA 0.128 63.230 63.100 0.003 0.000 0.752 6 P CB 0.229 31.927 31.700 -0.003 0.000 0.751 7 V N 2.819 122.733 119.914 0.000 0.000 2.384 7 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 7 V C 0.054 176.128 176.094 -0.033 0.000 1.020 7 V CA -0.513 61.785 62.300 -0.004 0.000 0.850 7 V CB 1.606 33.440 31.823 0.019 0.000 0.987 7 V HN 0.624 nan 8.190 nan 0.000 0.436 8 D N 4.989 125.367 120.400 -0.036 0.000 2.453 8 D HA 0.166 4.806 4.640 -0.000 0.000 0.223 8 D C 1.060 177.311 176.300 -0.082 0.000 1.183 8 D CA -0.345 53.624 54.000 -0.052 0.000 0.933 8 D CB 0.740 41.518 40.800 -0.038 0.000 1.038 8 D HN 0.312 nan 8.370 nan 0.000 0.513 9 I N 2.019 122.513 120.570 -0.126 0.000 2.916 9 I HA -0.170 4.000 4.170 -0.000 0.000 0.267 9 I C 1.940 177.967 176.117 -0.151 0.000 1.263 9 I CA 0.489 61.669 61.300 -0.200 0.000 1.471 9 I CB -0.947 36.870 38.000 -0.304 0.000 1.089 9 I HN 0.228 nan 8.210 nan 0.000 0.468 10 S N 0.847 116.485 115.700 -0.104 0.000 2.383 10 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 10 S C 2.100 176.658 174.600 -0.070 0.000 1.026 10 S CA 1.864 60.016 58.200 -0.081 0.000 0.981 10 S CB -0.511 62.653 63.200 -0.060 0.000 0.818 10 S HN 0.677 nan 8.310 nan 0.000 0.472 11 T N 0.454 114.971 114.554 -0.062 0.000 3.007 11 T HA 0.110 4.460 4.350 -0.000 0.000 0.270 11 T C 0.630 175.301 174.700 -0.049 0.000 1.107 11 T CA 0.247 62.319 62.100 -0.048 0.000 1.118 11 T CB -0.652 68.194 68.868 -0.036 0.000 0.889 11 T HN 0.190 nan 8.240 nan 0.000 0.506 12 L N 2.705 123.888 121.223 -0.067 0.000 2.462 12 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 12 L C -2.099 174.739 176.870 -0.054 0.000 1.166 12 L CA -1.957 52.847 54.840 -0.059 0.000 0.880 12 L CB 0.411 42.412 42.059 -0.097 0.000 1.142 12 L HN 0.092 nan 8.230 nan 0.000 0.473 13 P HA 0.178 nan 4.420 nan 0.000 0.271 13 P C -1.065 176.207 177.300 -0.045 0.000 1.216 13 P CA -0.149 62.929 63.100 -0.037 0.000 0.776 13 P CB 0.569 32.253 31.700 -0.027 0.000 0.881 14 R N 1.361 121.828 120.500 -0.055 0.000 2.445 14 R HA 0.630 4.970 4.340 -0.000 0.000 0.308 14 R C -1.128 175.127 176.300 -0.076 0.000 0.961 14 R CA -1.027 55.031 56.100 -0.071 0.000 0.862 14 R CB 2.081 32.334 30.300 -0.078 0.000 1.144 14 R HN 0.261 nan 8.270 nan 0.000 0.447 15 V N 3.099 122.954 119.914 -0.098 0.000 2.540 15 V HA 0.376 4.495 4.120 -0.000 0.000 0.302 15 V C -0.723 175.266 176.094 -0.175 0.000 1.035 15 V CA -0.775 61.461 62.300 -0.107 0.000 0.873 15 V CB 1.862 33.636 31.823 -0.080 0.000 0.992 15 V HN 0.678 nan 8.190 nan 0.000 0.428 16 K N 4.498 124.802 120.400 -0.159 0.000 2.130 16 K HA 0.765 5.085 4.320 -0.000 0.000 0.268 16 K C -1.425 175.031 176.600 -0.240 0.000 0.983 16 K CA -0.515 55.649 56.287 -0.205 0.000 0.893 16 K CB 1.825 34.245 32.500 -0.132 0.000 1.066 16 K HN 0.593 nan 8.250 nan 0.000 0.450 17 V N 3.027 122.728 119.914 -0.355 0.000 2.735 17 V HA 0.248 4.368 4.120 -0.000 0.000 0.310 17 V C -1.135 174.841 176.094 -0.197 0.000 1.061 17 V CA -0.912 61.176 62.300 -0.354 0.000 0.913 17 V CB 2.076 33.471 31.823 -0.714 0.000 1.005 17 V HN 0.824 nan 8.190 nan 0.000 0.428 18 D N 4.276 124.618 120.400 -0.096 0.000 2.441 18 D HA 0.417 5.057 4.640 -0.000 0.000 0.231 18 D C -0.122 176.217 176.300 0.065 0.000 1.073 18 D CA -0.151 53.850 54.000 0.002 0.000 0.850 18 D CB 1.754 42.569 40.800 0.025 0.000 1.062 18 D HN 0.316 nan 8.370 nan 0.000 0.524 19 L N 1.607 122.896 121.223 0.109 0.000 2.483 19 L HA 0.148 4.488 4.340 -0.000 0.000 0.276 19 L C 0.785 177.773 176.870 0.197 0.000 1.213 19 L CA -0.189 54.767 54.840 0.193 0.000 0.843 19 L CB 0.560 42.735 42.059 0.194 0.000 1.107 19 L HN 0.147 nan 8.230 nan 0.000 0.487 20 V N -0.030 120.035 119.914 0.251 0.000 3.103 20 V HA 0.502 4.622 4.120 -0.000 0.000 0.318 20 V C -0.297 175.945 176.094 0.247 0.000 1.114 20 V CA -1.233 61.204 62.300 0.228 0.000 1.020 20 V CB 1.719 33.691 31.823 0.248 0.000 1.085 20 V HN 0.696 nan 8.190 nan 0.000 0.446 21 K N 2.243 122.789 120.400 0.242 0.000 2.249 21 K HA 0.473 4.793 4.320 -0.000 0.000 0.280 21 K C -2.508 174.271 176.600 0.299 0.000 1.033 21 K CA -1.585 54.846 56.287 0.240 0.000 0.946 21 K CB 0.947 33.567 32.500 0.199 0.000 1.005 21 K HN 0.588 nan 8.250 nan 0.000 0.469 22 P HA -0.020 nan 4.420 nan 0.000 0.270 22 P C -2.224 175.088 177.300 0.019 0.000 1.223 22 P CA -1.008 62.175 63.100 0.139 0.000 0.785 22 P CB 0.305 32.054 31.700 0.081 0.000 0.923 23 P HA -0.007 nan 4.420 nan 0.000 0.245 23 P C -0.281 176.924 177.300 -0.158 0.000 1.212 23 P CA 0.577 63.519 63.100 -0.262 0.000 0.774 23 P CB 0.043 31.464 31.700 -0.465 0.000 0.999 24 F N 0.118 120.196 119.950 0.213 0.000 2.406 24 F HA 0.223 4.750 4.527 -0.000 0.000 0.327 24 F C 1.156 177.057 175.800 0.169 0.000 1.153 24 F CA -0.574 57.544 58.000 0.196 0.000 1.218 24 F CB 0.351 39.450 39.000 0.165 0.000 1.215 24 F HN -0.344 nan 8.300 nan 0.000 0.570 25 V N 0.947 121.046 119.914 0.308 0.000 2.715 25 V HA 0.254 4.373 4.120 -0.000 0.000 0.310 25 V C 0.059 176.278 176.094 0.208 0.000 1.054 25 V CA -1.099 61.312 62.300 0.184 0.000 0.928 25 V CB 1.553 33.421 31.823 0.075 0.000 1.007 25 V HN 0.804 nan 8.190 nan 0.000 0.437 26 H N 2.302 121.518 119.070 0.244 0.000 2.757 26 H HA 0.547 5.103 4.556 -0.000 0.000 0.370 26 H C 0.176 175.677 175.328 0.289 0.000 1.172 26 H CA -0.066 56.120 56.048 0.230 0.000 1.426 26 H CB 0.940 30.832 29.762 0.217 0.000 1.438 26 H HN 0.784 nan 8.280 nan 0.000 0.612 27 A N 2.270 125.286 122.820 0.326 0.000 2.531 27 A HA 0.290 4.610 4.320 -0.000 0.000 0.236 27 A C -0.233 177.530 177.584 0.299 0.000 1.062 27 A CA 0.689 52.847 52.037 0.202 0.000 0.760 27 A CB -0.733 18.349 19.000 0.138 0.000 0.995 27 A HN 1.055 nan 8.150 nan 0.000 0.501 28 H N -1.210 117.916 119.070 0.094 0.000 2.902 28 H HA 0.687 5.243 4.556 -0.000 0.000 0.297 28 H C -1.891 173.496 175.328 0.098 0.000 1.406 28 H CA -1.034 55.082 56.048 0.113 0.000 1.134 28 H CB 0.837 30.627 29.762 0.046 0.000 1.833 28 H HN 0.375 nan 8.280 nan 0.000 0.527 29 D N 0.380 120.914 120.400 0.224 0.000 2.375 29 D HA 0.153 4.792 4.640 -0.000 0.000 0.247 29 D C 0.388 176.869 176.300 0.301 0.000 1.061 29 D CA -0.491 53.586 54.000 0.129 0.000 0.834 29 D CB 2.434 43.292 40.800 0.097 0.000 1.247 29 D HN 0.676 nan 8.370 nan 0.000 0.489 30 Q N 0.166 120.018 119.800 0.086 0.000 2.046 30 Q HA -0.004 4.335 4.340 -0.000 0.000 0.200 30 Q C 0.424 176.515 176.000 0.151 0.000 0.975 30 Q CA 0.842 56.688 55.803 0.073 0.000 0.836 30 Q CB 0.320 28.907 28.738 -0.252 0.000 0.896 30 Q HN 0.239 nan 8.270 nan 0.000 0.428 31 V N 1.490 121.416 119.914 0.020 0.000 2.383 31 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 31 V C -0.221 175.761 176.094 -0.186 0.000 1.036 31 V CA -0.730 61.536 62.300 -0.056 0.000 0.889 31 V CB 1.015 32.791 31.823 -0.079 0.000 0.985 31 V HN 0.251 nan 8.190 nan 0.000 0.459 32 A N 5.813 128.364 122.820 -0.448 0.000 2.561 32 A HA 0.142 4.462 4.320 -0.000 0.000 0.251 32 A C 1.136 178.552 177.584 -0.279 0.000 1.062 32 A CA 0.178 51.814 52.037 -0.669 0.000 0.761 32 A CB -0.040 18.596 19.000 -0.606 0.000 0.986 32 A HN 0.767 nan 8.150 nan 0.000 0.510 33 K N 1.335 121.618 120.400 -0.196 0.000 2.374 33 K HA 0.083 4.402 4.320 -0.000 0.000 0.196 33 K C 0.697 177.249 176.600 -0.079 0.000 1.023 33 K CA 1.063 57.288 56.287 -0.103 0.000 1.103 33 K CB -0.096 32.367 32.500 -0.062 0.000 0.848 33 K HN 0.950 nan 8.250 nan 0.000 0.528 34 T N -3.918 110.581 114.554 -0.091 0.000 2.787 34 T HA 0.624 4.973 4.350 -0.000 0.000 0.297 34 T C 0.446 175.111 174.700 -0.058 0.000 1.221 34 T CA -0.719 61.347 62.100 -0.057 0.000 1.006 34 T CB 1.794 70.642 68.868 -0.034 0.000 1.328 34 T HN 0.002 nan 8.240 nan 0.000 0.509 35 G N 0.231 109.011 108.800 -0.034 0.000 2.563 35 G HA2 0.597 4.556 3.960 -0.000 0.000 0.283 35 G HA3 0.597 4.556 3.960 -0.000 0.000 0.283 35 G C -2.556 172.341 174.900 -0.005 0.000 1.309 35 G CA -1.555 43.531 45.100 -0.023 0.000 1.022 35 G HN 0.721 nan 8.290 nan 0.000 0.501 36 P HA 0.055 nan 4.420 nan 0.000 0.263 36 P C -0.213 177.117 177.300 0.049 0.000 1.168 36 P CA 0.643 63.768 63.100 0.041 0.000 0.759 36 P CB 0.377 32.116 31.700 0.064 0.000 0.782 37 R N 1.715 122.252 120.500 0.061 0.000 2.836 37 R HA 0.534 4.874 4.340 -0.000 0.000 0.269 37 R C -1.304 175.032 176.300 0.059 0.000 1.010 37 R CA -1.062 55.062 56.100 0.040 0.000 0.930 37 R CB 1.735 32.045 30.300 0.016 0.000 1.218 37 R HN 0.120 nan 8.270 nan 0.000 0.473 38 V N 2.630 122.550 119.914 0.010 0.000 2.304 38 V HA 0.202 4.321 4.120 -0.000 0.000 0.269 38 V C 0.010 176.054 176.094 -0.083 0.000 1.036 38 V CA -0.673 61.623 62.300 -0.007 0.000 0.840 38 V CB 1.356 33.141 31.823 -0.065 0.000 1.036 38 V HN 0.366 nan 8.190 nan 0.000 0.466 39 V N 5.298 125.146 119.914 -0.110 0.000 2.455 39 V HA 0.259 4.379 4.120 -0.000 0.000 0.273 39 V C 0.395 176.252 176.094 -0.395 0.000 1.045 39 V CA -0.480 61.659 62.300 -0.268 0.000 0.976 39 V CB 0.820 32.498 31.823 -0.241 0.000 0.993 39 V HN 0.850 nan 8.190 nan 0.000 0.475 40 E N 4.749 124.667 120.200 -0.470 0.000 2.134 40 E HA 0.559 4.909 4.350 -0.000 0.000 0.278 40 E C -1.248 175.035 176.600 -0.528 0.000 0.959 40 E CA -0.231 55.949 56.400 -0.367 0.000 0.783 40 E CB 1.339 30.914 29.700 -0.209 0.000 1.095 40 E HN 0.532 nan 8.360 nan 0.000 0.399 41 F N 0.594 120.484 119.950 -0.101 0.000 2.575 41 F HA 0.521 5.048 4.527 -0.000 0.000 0.330 41 F C 0.328 176.093 175.800 -0.058 0.000 1.056 41 F CA -0.670 57.274 58.000 -0.093 0.000 0.964 41 F CB 2.305 41.245 39.000 -0.101 0.000 1.258 41 F HN 0.131 nan 8.300 nan 0.000 0.484 42 T N 2.672 117.332 114.554 0.176 0.000 2.991 42 T HA 0.599 4.948 4.350 -0.000 0.000 0.303 42 T C -0.777 173.984 174.700 0.103 0.000 1.015 42 T CA -0.653 61.509 62.100 0.103 0.000 1.007 42 T CB 1.272 70.177 68.868 0.062 0.000 1.034 42 T HN 0.389 nan 8.240 nan 0.000 0.446 43 M N 2.025 121.681 119.600 0.094 0.000 2.518 43 M HA 0.474 4.954 4.480 -0.000 0.000 0.300 43 M C -0.832 175.542 176.300 0.124 0.000 1.175 43 M CA -0.763 54.605 55.300 0.113 0.000 0.890 43 M CB 2.803 35.466 32.600 0.104 0.000 1.710 43 M HN 0.446 nan 8.290 nan 0.000 0.453 44 T N 3.201 117.828 114.554 0.122 0.000 2.809 44 T HA 0.536 4.886 4.350 -0.000 0.000 0.296 44 T C 0.073 174.813 174.700 0.066 0.000 1.015 44 T CA -0.511 61.642 62.100 0.087 0.000 0.954 44 T CB 0.444 69.349 68.868 0.063 0.000 0.950 44 T HN 0.444 nan 8.240 nan 0.000 0.450 45 I N 2.917 123.501 120.570 0.022 0.000 2.815 45 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 45 I C 0.829 176.876 176.117 -0.116 0.000 1.209 45 I CA 0.446 61.664 61.300 -0.138 0.000 1.431 45 I CB 0.393 38.226 38.000 -0.278 0.000 1.351 45 I HN 0.596 nan 8.210 nan 0.000 0.585 46 E N 5.848 125.950 120.200 -0.163 0.000 2.294 46 E HA 0.263 4.612 4.350 -0.000 0.000 0.272 46 E C -1.385 175.149 176.600 -0.110 0.000 0.896 46 E CA -0.603 55.743 56.400 -0.091 0.000 0.802 46 E CB 1.183 30.860 29.700 -0.038 0.000 1.267 46 E HN 0.536 nan 8.360 nan 0.000 0.406 47 E N 4.460 124.617 120.200 -0.072 0.000 2.167 47 E HA 0.314 4.664 4.350 -0.000 0.000 0.284 47 E C -0.631 175.966 176.600 -0.006 0.000 1.016 47 E CA -0.346 56.021 56.400 -0.055 0.000 0.817 47 E CB 1.261 30.945 29.700 -0.026 0.000 1.080 47 E HN 0.391 nan 8.360 nan 0.000 0.397 48 K N 1.421 121.822 120.400 0.001 0.000 2.579 48 K HA 0.415 4.735 4.320 -0.000 0.000 0.284 48 K C -0.988 175.606 176.600 -0.011 0.000 0.990 48 K CA -1.122 55.175 56.287 0.018 0.000 0.880 48 K CB 1.457 33.952 32.500 -0.010 0.000 1.488 48 K HN 0.045 nan 8.250 nan 0.000 0.425 49 K N 0.823 121.196 120.400 -0.045 0.000 2.295 49 K HA 0.329 4.649 4.320 -0.000 0.000 0.270 49 K C -0.872 175.640 176.600 -0.147 0.000 1.011 49 K CA -0.536 55.647 56.287 -0.173 0.000 0.953 49 K CB 0.392 32.787 32.500 -0.175 0.000 0.956 49 K HN 0.390 nan 8.250 nan 0.000 0.477 50 L N 1.916 123.018 121.223 -0.201 0.000 2.472 50 L HA 0.272 4.612 4.340 -0.000 0.000 0.260 50 L C -1.405 175.326 176.870 -0.231 0.000 0.963 50 L CA -0.672 54.057 54.840 -0.185 0.000 0.829 50 L CB 2.371 44.321 42.059 -0.182 0.000 1.348 50 L HN 0.307 nan 8.230 nan 0.000 0.408 51 V N 5.485 125.288 119.914 -0.185 0.000 2.364 51 V HA 0.268 4.388 4.120 -0.000 0.000 0.272 51 V C 1.097 177.065 176.094 -0.210 0.000 1.036 51 V CA -0.118 62.067 62.300 -0.192 0.000 0.880 51 V CB 1.162 32.909 31.823 -0.126 0.000 0.991 51 V HN 0.742 nan 8.190 nan 0.000 0.460 52 I N 0.733 121.120 120.570 -0.306 0.000 3.968 52 I HA 0.383 4.553 4.170 -0.000 0.000 0.328 52 I C 0.180 176.185 176.117 -0.186 0.000 1.290 52 I CA -0.030 61.093 61.300 -0.295 0.000 1.163 52 I CB 0.340 38.013 38.000 -0.544 0.000 1.024 52 I HN 0.642 nan 8.210 nan 0.000 0.413 53 D N -0.259 120.054 120.400 -0.145 0.000 2.610 53 D HA 0.298 4.938 4.640 -0.000 0.000 0.271 53 D C 0.422 176.707 176.300 -0.025 0.000 1.174 53 D CA -0.919 53.062 54.000 -0.031 0.000 0.949 53 D CB 0.979 41.829 40.800 0.083 0.000 1.430 53 D HN -0.167 nan 8.370 nan 0.000 0.467 54 R N -0.805 119.695 120.500 0.000 0.000 2.280 54 R HA 0.032 4.372 4.340 -0.000 0.000 0.207 54 R C 0.344 176.649 176.300 0.009 0.000 1.043 54 R CA 0.893 56.993 56.100 0.000 0.000 1.006 54 R CB -0.022 30.281 30.300 0.005 0.000 0.885 54 R HN 0.438 nan 8.270 nan 0.000 0.467 55 E N -0.592 119.623 120.200 0.026 0.000 2.437 55 E HA 0.132 4.482 4.350 -0.000 0.000 0.189 55 E C 0.729 177.343 176.600 0.024 0.000 1.054 55 E CA 0.407 56.830 56.400 0.038 0.000 0.874 55 E CB 0.747 30.496 29.700 0.080 0.000 1.011 55 E HN 0.376 nan 8.360 nan 0.000 0.474 56 G N 0.774 109.569 108.800 -0.009 0.000 2.153 56 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 56 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 56 G C 0.420 175.287 174.900 -0.056 0.000 0.994 56 G CA 0.493 45.573 45.100 -0.033 0.000 0.698 56 G HN 0.294 nan 8.290 nan 0.000 0.521 57 T N 0.536 115.046 114.554 -0.073 0.000 2.908 57 T HA 0.370 4.720 4.350 -0.000 0.000 0.301 57 T C 0.332 174.897 174.700 -0.224 0.000 1.019 57 T CA 0.922 62.937 62.100 -0.142 0.000 1.152 57 T CB 1.413 70.098 68.868 -0.305 0.000 0.966 57 T HN 0.514 nan 8.240 nan 0.000 0.540 58 E N 2.496 122.581 120.200 -0.191 0.000 2.227 58 E HA 0.675 5.025 4.350 -0.000 0.000 0.268 58 E C -0.563 175.883 176.600 -0.257 0.000 0.907 58 E CA -0.867 55.398 56.400 -0.225 0.000 0.786 58 E CB 1.020 30.620 29.700 -0.167 0.000 1.191 58 E HN 0.685 nan 8.360 nan 0.000 0.411 59 I N -0.833 119.541 120.570 -0.326 0.000 3.191 59 I HA 0.432 4.602 4.170 -0.000 0.000 0.313 59 I C -1.028 174.886 176.117 -0.338 0.000 1.193 59 I CA -1.009 60.110 61.300 -0.301 0.000 0.968 59 I CB 2.286 40.044 38.000 -0.403 0.000 1.262 59 I HN 0.476 nan 8.210 nan 0.000 0.456 60 H N 2.881 121.903 119.070 -0.080 0.000 2.746 60 H HA 0.564 5.120 4.556 -0.000 0.000 0.269 60 H C -0.169 175.079 175.328 -0.135 0.000 1.248 60 H CA -0.290 55.713 56.048 -0.075 0.000 1.258 60 H CB 1.130 30.881 29.762 -0.019 0.000 1.441 60 H HN 0.764 nan 8.280 nan 0.000 0.508 61 A N 4.144 126.925 122.820 -0.066 0.000 2.354 61 A HA 0.435 4.755 4.320 -0.000 0.000 0.269 61 A C 0.375 177.893 177.584 -0.110 0.000 1.109 61 A CA -0.393 51.596 52.037 -0.079 0.000 0.800 61 A CB 0.410 19.371 19.000 -0.065 0.000 1.045 61 A HN 0.669 nan 8.150 nan 0.000 0.489 62 M N 2.725 122.224 119.600 -0.168 0.000 2.167 62 M HA 0.389 4.869 4.480 -0.000 0.000 0.333 62 M C 0.145 176.289 176.300 -0.259 0.000 1.030 62 M CA -0.195 54.952 55.300 -0.255 0.000 0.963 62 M CB 1.813 34.198 32.600 -0.359 0.000 1.589 62 M HN 0.910 nan 8.290 nan 0.000 0.431 63 T N -0.465 113.916 114.554 -0.288 0.000 2.887 63 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 63 T C -1.009 173.487 174.700 -0.340 0.000 1.087 63 T CA -0.700 61.257 62.100 -0.238 0.000 1.009 63 T CB 1.440 70.271 68.868 -0.062 0.000 1.203 63 T HN 0.288 nan 8.240 nan 0.000 0.518 64 F N 1.679 121.636 119.950 0.012 0.000 2.402 64 F HA 0.520 5.046 4.527 -0.000 0.000 0.355 64 F C 0.829 176.660 175.800 0.052 0.000 1.123 64 F CA -0.727 57.294 58.000 0.034 0.000 1.021 64 F CB 0.888 39.958 39.000 0.116 0.000 1.160 64 F HN 0.759 nan 8.300 nan 0.000 0.451 65 N N 2.108 120.928 118.700 0.201 0.000 2.741 65 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 65 N C 1.041 176.612 175.510 0.102 0.000 1.115 65 N CA 1.262 54.397 53.050 0.142 0.000 0.724 65 N CB -1.146 37.440 38.487 0.165 0.000 1.090 65 N HN 1.110 nan 8.380 nan 0.000 0.558 66 G N -1.843 106.996 108.800 0.065 0.000 2.166 66 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 66 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 66 G C 0.065 174.992 174.900 0.046 0.000 0.986 66 G CA 1.212 46.334 45.100 0.037 0.000 0.683 66 G HN 1.495 nan 8.290 nan 0.000 0.527 67 S N -1.879 113.867 115.700 0.077 0.000 2.599 67 S HA 0.809 5.279 4.470 -0.000 0.000 0.294 67 S C -0.785 173.867 174.600 0.086 0.000 1.094 67 S CA -0.569 57.676 58.200 0.076 0.000 0.931 67 S CB 3.198 66.457 63.200 0.098 0.000 1.093 67 S HN 0.986 nan 8.310 nan 0.000 0.488 68 V N 3.426 123.377 119.914 0.061 0.000 2.409 68 V HA 0.528 4.648 4.120 -0.000 0.000 0.290 68 V C -2.118 173.980 176.094 0.006 0.000 1.017 68 V CA -1.682 60.652 62.300 0.057 0.000 0.841 68 V CB 1.543 33.422 31.823 0.093 0.000 1.003 68 V HN 0.871 nan 8.190 nan 0.000 0.426 69 P HA 0.256 nan 4.420 nan 0.000 0.279 69 P C 0.297 177.690 177.300 0.155 0.000 1.282 69 P CA -0.053 63.070 63.100 0.039 0.000 0.788 69 P CB 1.034 32.712 31.700 -0.038 0.000 1.139 70 G N 0.122 109.060 108.800 0.230 0.000 2.636 70 G HA2 0.321 4.281 3.960 -0.000 0.000 0.246 70 G HA3 0.321 4.281 3.960 -0.000 0.000 0.246 70 G C -2.242 172.851 174.900 0.322 0.000 1.216 70 G CA -1.036 44.268 45.100 0.340 0.000 0.854 70 G HN 0.425 nan 8.290 nan 0.000 0.572 71 P HA 0.089 nan 4.420 nan 0.000 0.270 71 P C -0.478 176.937 177.300 0.191 0.000 1.223 71 P CA -0.481 62.779 63.100 0.267 0.000 0.785 71 P CB 1.106 32.941 31.700 0.225 0.000 0.923 72 L N 2.532 123.816 121.223 0.101 0.000 2.281 72 L HA 0.312 4.651 4.340 -0.000 0.000 0.285 72 L C 0.101 176.980 176.870 0.016 0.000 1.074 72 L CA -0.044 54.708 54.840 -0.146 0.000 0.817 72 L CB -0.074 41.800 42.059 -0.308 0.000 1.168 72 L HN 0.285 nan 8.230 nan 0.000 0.434 73 M N 5.194 124.762 119.600 -0.054 0.000 2.264 73 M HA 0.503 4.983 4.480 -0.000 0.000 0.352 73 M C -0.954 175.356 176.300 0.017 0.000 1.173 73 M CA -0.565 54.654 55.300 -0.136 0.000 1.075 73 M CB 1.707 33.903 32.600 -0.673 0.000 1.621 73 M HN 0.309 nan 8.290 nan 0.000 0.457 74 V N 4.249 124.359 119.914 0.328 0.000 2.483 74 V HA 0.698 4.818 4.120 -0.000 0.000 0.297 74 V C -0.314 175.888 176.094 0.180 0.000 1.027 74 V CA -0.731 61.596 62.300 0.046 0.000 0.855 74 V CB 1.589 33.163 31.823 -0.415 0.000 0.995 74 V HN 0.772 nan 8.190 nan 0.000 0.424 75 V N 1.228 121.155 119.914 0.023 0.000 3.119 75 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 75 V C -0.950 175.011 176.094 -0.222 0.000 1.259 75 V CA -0.789 61.511 62.300 0.000 0.000 1.067 75 V CB 2.565 34.435 31.823 0.077 0.000 1.123 75 V HN 0.783 nan 8.190 nan 0.000 0.463 76 H N 0.231 119.338 119.070 0.062 0.000 2.529 76 H HA 0.465 5.021 4.556 -0.000 0.000 0.348 76 H C -0.387 174.952 175.328 0.019 0.000 1.152 76 H CA -0.241 55.835 56.048 0.046 0.000 1.202 76 H CB 2.032 31.814 29.762 0.034 0.000 1.562 76 H HN 0.973 nan 8.280 nan 0.000 0.515 77 E N 1.580 121.869 120.200 0.149 0.000 2.608 77 E HA -0.182 4.168 4.350 -0.000 0.000 0.259 77 E C -0.250 176.366 176.600 0.028 0.000 0.951 77 E CA 0.623 57.070 56.400 0.078 0.000 0.945 77 E CB -0.010 29.745 29.700 0.092 0.000 0.916 77 E HN 0.805 nan 8.360 nan 0.000 0.477 78 N N 2.001 120.673 118.700 -0.047 0.000 2.948 78 N HA -0.169 4.571 4.740 -0.000 0.000 0.239 78 N C -1.059 174.348 175.510 -0.172 0.000 0.954 78 N CA 0.690 53.668 53.050 -0.120 0.000 0.941 78 N CB -0.462 37.990 38.487 -0.059 0.000 1.101 78 N HN 0.531 nan 8.380 nan 0.000 0.579 79 D N -0.486 119.839 120.400 -0.126 0.000 2.387 79 D HA 0.255 4.895 4.640 -0.000 0.000 0.251 79 D C -0.165 175.973 176.300 -0.271 0.000 1.141 79 D CA 0.299 54.246 54.000 -0.089 0.000 0.987 79 D CB 0.437 41.237 40.800 -0.000 0.000 1.116 79 D HN 0.039 nan 8.370 nan 0.000 0.491 80 Y N -0.296 119.919 120.300 -0.141 0.000 2.341 80 Y HA 0.328 4.878 4.550 -0.000 0.000 0.337 80 Y C 0.143 175.851 175.900 -0.320 0.000 1.014 80 Y CA -0.720 57.238 58.100 -0.237 0.000 1.111 80 Y CB 1.526 39.883 38.460 -0.172 0.000 1.194 80 Y HN -0.081 nan 8.280 nan 0.000 0.462 81 V N 3.988 123.604 119.914 -0.497 0.000 2.383 81 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 81 V C -0.279 175.573 176.094 -0.404 0.000 1.036 81 V CA -0.758 61.228 62.300 -0.522 0.000 0.889 81 V CB 1.202 32.375 31.823 -1.083 0.000 0.985 81 V HN 0.734 nan 8.190 nan 0.000 0.459 82 E N 4.945 125.063 120.200 -0.136 0.000 2.155 82 E HA 0.571 4.921 4.350 -0.000 0.000 0.264 82 E C -1.611 174.999 176.600 0.016 0.000 0.886 82 E CA -0.760 55.589 56.400 -0.084 0.000 0.752 82 E CB 1.800 31.453 29.700 -0.077 0.000 1.133 82 E HN 0.564 nan 8.360 nan 0.000 0.414 83 L N 4.385 125.615 121.223 0.011 0.000 2.346 83 L HA 0.484 4.823 4.340 -0.000 0.000 0.276 83 L C -0.998 175.908 176.870 0.061 0.000 1.006 83 L CA -0.524 54.359 54.840 0.072 0.000 0.817 83 L CB 1.616 43.714 42.059 0.065 0.000 1.272 83 L HN 0.558 nan 8.230 nan 0.000 0.421 84 R N 5.073 125.613 120.500 0.068 0.000 2.280 84 R HA 0.403 4.743 4.340 -0.000 0.000 0.326 84 R C -1.511 174.834 176.300 0.074 0.000 1.080 84 R CA -0.772 55.362 56.100 0.057 0.000 1.002 84 R CB 0.611 30.936 30.300 0.041 0.000 1.136 84 R HN 0.676 nan 8.270 nan 0.000 0.509 85 L N 6.704 127.979 121.223 0.086 0.000 2.260 85 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 85 L C -0.769 176.160 176.870 0.099 0.000 1.057 85 L CA -0.074 54.832 54.840 0.109 0.000 0.811 85 L CB 0.932 43.074 42.059 0.138 0.000 1.184 85 L HN 0.551 nan 8.230 nan 0.000 0.429 86 I N 5.050 125.677 120.570 0.095 0.000 2.339 86 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 86 I C -0.154 176.008 176.117 0.075 0.000 0.994 86 I CA -0.483 60.862 61.300 0.077 0.000 1.191 86 I CB 1.321 39.358 38.000 0.062 0.000 1.343 86 I HN 0.544 nan 8.210 nan 0.000 0.458 87 N N 9.042 127.788 118.700 0.077 0.000 2.816 87 N HA 0.332 5.072 4.740 -0.000 0.000 0.236 87 N C -2.623 172.927 175.510 0.067 0.000 1.076 87 N CA -2.222 50.879 53.050 0.084 0.000 0.902 87 N CB 1.110 39.677 38.487 0.133 0.000 1.149 87 N HN 0.214 nan 8.380 nan 0.000 0.506 88 P HA 0.073 nan 4.420 nan 0.000 0.269 88 P C -0.047 177.278 177.300 0.042 0.000 1.209 88 P CA -0.057 63.068 63.100 0.041 0.000 0.776 88 P CB 0.907 32.627 31.700 0.033 0.000 0.876 89 D N -0.114 120.307 120.400 0.035 0.000 2.354 89 D HA -0.153 4.487 4.640 -0.000 0.000 0.216 89 D C 1.483 177.801 176.300 0.029 0.000 0.970 89 D CA 1.182 55.201 54.000 0.032 0.000 0.905 89 D CB -1.063 39.752 40.800 0.026 0.000 0.903 89 D HN 0.299 nan 8.370 nan 0.000 0.508 90 T N -1.169 113.402 114.554 0.029 0.000 3.113 90 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 90 T C 0.520 175.237 174.700 0.028 0.000 1.143 90 T CA -0.024 62.091 62.100 0.026 0.000 1.090 90 T CB -0.340 68.542 68.868 0.023 0.000 0.922 90 T HN 0.107 nan 8.240 nan 0.000 0.521 91 N N 0.345 119.067 118.700 0.037 0.000 2.448 91 N HA 0.296 5.036 4.740 -0.000 0.000 0.274 91 N C 1.234 176.769 175.510 0.043 0.000 1.239 91 N CA 0.290 53.369 53.050 0.048 0.000 0.982 91 N CB 1.422 39.959 38.487 0.083 0.000 1.199 91 N HN 0.300 nan 8.380 nan 0.000 0.576 92 T N -3.307 111.271 114.554 0.040 0.000 2.966 92 T HA 0.346 4.696 4.350 -0.000 0.000 0.254 92 T C 0.670 175.371 174.700 0.002 0.000 0.961 92 T CA -0.050 62.061 62.100 0.018 0.000 0.915 92 T CB 0.016 68.888 68.868 0.007 0.000 1.186 92 T HN 0.185 nan 8.240 nan 0.000 0.505 93 L N 2.036 123.249 121.223 -0.017 0.000 2.358 93 L HA 0.707 5.047 4.340 -0.000 0.000 0.268 93 L C -0.341 176.392 176.870 -0.228 0.000 1.032 93 L CA -1.750 53.016 54.840 -0.122 0.000 0.805 93 L CB 1.493 43.435 42.059 -0.194 0.000 1.253 93 L HN 0.231 nan 8.230 nan 0.000 0.452 94 L N -1.187 119.891 121.223 -0.242 0.000 2.312 94 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 94 L C -0.579 176.065 176.870 -0.378 0.000 1.070 94 L CA 0.267 54.995 54.840 -0.187 0.000 0.805 94 L CB 0.776 42.782 42.059 -0.088 0.000 1.174 94 L HN 0.352 nan 8.230 nan 0.000 0.434 95 H N 2.620 121.719 119.070 0.047 0.000 2.679 95 H HA 0.490 5.046 4.556 -0.000 0.000 0.367 95 H C -1.038 174.318 175.328 0.047 0.000 1.162 95 H CA -0.675 55.400 56.048 0.046 0.000 1.181 95 H CB 2.145 31.939 29.762 0.053 0.000 1.693 95 H HN 0.761 nan 8.280 nan 0.000 0.538 96 N N 2.175 120.976 118.700 0.168 0.000 2.621 96 N HA 0.140 4.880 4.740 -0.000 0.000 0.271 96 N C -1.085 174.514 175.510 0.147 0.000 1.181 96 N CA -0.350 52.775 53.050 0.125 0.000 0.805 96 N CB 0.739 39.258 38.487 0.054 0.000 1.351 96 N HN 0.590 nan 8.380 nan 0.000 0.539 97 I N 1.162 121.842 120.570 0.184 0.000 2.836 97 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 97 I C -0.343 175.782 176.117 0.013 0.000 1.174 97 I CA 0.281 61.659 61.300 0.130 0.000 1.405 97 I CB 0.623 38.662 38.000 0.065 0.000 1.385 97 I HN 0.565 nan 8.210 nan 0.000 0.594 98 D N 4.731 125.037 120.400 -0.157 0.000 2.879 98 D HA 0.439 5.079 4.640 -0.000 0.000 0.236 98 D C -1.655 174.428 176.300 -0.361 0.000 1.171 98 D CA -0.298 53.593 54.000 -0.180 0.000 0.868 98 D CB 1.181 41.850 40.800 -0.218 0.000 1.598 98 D HN 0.199 nan 8.370 nan 0.000 0.497 99 F N 1.898 121.718 119.950 -0.217 0.000 2.467 99 F HA 0.333 4.860 4.527 -0.000 0.000 0.336 99 F C 1.374 177.077 175.800 -0.161 0.000 1.123 99 F CA -0.511 57.340 58.000 -0.247 0.000 0.964 99 F CB 1.724 40.418 39.000 -0.510 0.000 1.136 99 F HN 0.580 nan 8.300 nan 0.000 0.447 100 H N 1.647 120.709 119.070 -0.014 0.000 2.502 100 H HA -0.005 4.551 4.556 -0.000 0.000 0.283 100 H C 1.828 177.059 175.328 -0.162 0.000 1.015 100 H CA 0.663 56.727 56.048 0.026 0.000 1.298 100 H CB 0.555 30.453 29.762 0.228 0.000 1.411 100 H HN 0.761 nan 8.280 nan 0.000 0.556 101 A N 1.334 123.966 122.820 -0.314 0.000 2.014 101 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 101 A C 1.524 178.728 177.584 -0.634 0.000 1.163 101 A CA 0.623 52.064 52.037 -0.992 0.000 0.652 101 A CB -0.212 18.391 19.000 -0.663 0.000 0.808 101 A HN 0.327 nan 8.150 nan 0.000 0.449 102 A N -0.746 121.610 122.820 -0.774 0.000 2.313 102 A HA 0.549 4.869 4.320 -0.000 0.000 0.261 102 A C 0.144 177.520 177.584 -0.348 0.000 1.090 102 A CA 0.147 51.683 52.037 -0.835 0.000 0.807 102 A CB 0.127 18.290 19.000 -1.394 0.000 1.055 102 A HN 0.206 nan 8.150 nan 0.000 0.492 103 T N 0.641 115.070 114.554 -0.209 0.000 2.786 103 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 103 T C 0.491 175.149 174.700 -0.070 0.000 0.992 103 T CA 0.708 62.745 62.100 -0.104 0.000 0.954 103 T CB 0.872 69.708 68.868 -0.054 0.000 0.934 103 T HN 2.212 nan 8.240 nan 0.000 0.440 104 G N 2.678 111.445 108.800 -0.055 0.000 2.642 104 G HA2 0.139 4.099 3.960 -0.000 0.000 0.231 104 G HA3 0.139 4.099 3.960 -0.000 0.000 0.231 104 G C 0.029 174.910 174.900 -0.032 0.000 1.338 104 G CA -0.493 44.589 45.100 -0.030 0.000 0.883 104 G HN 1.226 nan 8.290 nan 0.000 0.570 105 A N -0.897 121.918 122.820 -0.008 0.000 2.488 105 A HA 0.568 4.888 4.320 -0.000 0.000 0.249 105 A C 1.402 178.990 177.584 0.007 0.000 1.083 105 A CA 0.425 52.463 52.037 0.003 0.000 0.768 105 A CB 0.349 19.359 19.000 0.015 0.000 1.017 105 A HN 1.387 nan 8.150 nan 0.000 0.496 106 L N 2.093 123.322 121.223 0.011 0.000 2.633 106 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 106 L C 1.736 178.654 176.870 0.080 0.000 1.163 106 L CA 1.815 56.677 54.840 0.037 0.000 0.859 106 L CB -0.669 41.420 42.059 0.050 0.000 0.973 106 L HN 1.025 nan 8.230 nan 0.000 0.451 107 G N -2.834 106.001 108.800 0.058 0.000 4.511 107 G HA2 0.392 4.352 3.960 -0.000 0.000 0.220 107 G HA3 0.392 4.352 3.960 -0.000 0.000 0.220 107 G C 0.390 175.314 174.900 0.040 0.000 0.733 107 G CA 0.058 45.190 45.100 0.054 0.000 0.897 107 G HN 0.554 nan 8.290 nan 0.000 0.691 108 G N -1.173 107.649 108.800 0.037 0.000 2.535 108 G HA2 0.469 4.429 3.960 -0.000 0.000 0.662 108 G HA3 0.469 4.429 3.960 -0.000 0.000 0.662 108 G C 0.906 175.825 174.900 0.032 0.000 1.417 108 G CA 0.581 45.699 45.100 0.030 0.000 0.866 108 G HN 1.328 nan 8.290 nan 0.000 0.647 109 G N 0.456 109.272 108.800 0.026 0.000 2.446 109 G HA2 0.215 4.175 3.960 -0.000 0.000 0.217 109 G HA3 0.215 4.175 3.960 -0.000 0.000 0.217 109 G C 1.991 176.908 174.900 0.028 0.000 1.168 109 G CA 2.470 47.585 45.100 0.026 0.000 0.771 109 G HN 1.996 nan 8.290 nan 0.000 0.551 110 A N -0.407 122.428 122.820 0.025 0.000 2.206 110 A HA 0.394 4.714 4.320 -0.000 0.000 0.211 110 A C 2.157 179.759 177.584 0.030 0.000 1.158 110 A CA 0.868 52.920 52.037 0.025 0.000 0.761 110 A CB -0.133 18.879 19.000 0.019 0.000 0.801 110 A HN 0.402 nan 8.150 nan 0.000 0.473 111 L N -1.609 119.634 121.223 0.034 0.000 2.477 111 L HA 0.083 4.422 4.340 -0.000 0.000 0.220 111 L C 2.035 178.937 176.870 0.053 0.000 1.106 111 L CA 1.384 56.248 54.840 0.040 0.000 0.851 111 L CB 0.205 42.286 42.059 0.036 0.000 0.994 111 L HN 0.285 nan 8.230 nan 0.000 0.462 112 T N -1.432 113.157 114.554 0.058 0.000 2.983 112 T HA -0.020 4.330 4.350 -0.000 0.000 0.250 112 T C 0.787 175.536 174.700 0.082 0.000 1.037 112 T CA 0.018 62.164 62.100 0.078 0.000 1.142 112 T CB 0.011 68.926 68.868 0.078 0.000 0.876 112 T HN 0.246 nan 8.240 nan 0.000 0.455 113 Q N 1.226 121.064 119.800 0.063 0.000 2.479 113 Q HA 0.303 4.643 4.340 -0.000 0.000 0.267 113 Q C -1.082 174.958 176.000 0.066 0.000 1.071 113 Q CA 0.166 56.004 55.803 0.058 0.000 0.935 113 Q CB 0.607 29.366 28.738 0.034 0.000 1.295 113 Q HN 0.196 nan 8.270 nan 0.000 0.476 114 V N 3.965 123.922 119.914 0.072 0.000 2.770 114 V HA 0.254 4.374 4.120 -0.000 0.000 0.280 114 V C -1.607 174.532 176.094 0.076 0.000 1.189 114 V CA -0.671 61.675 62.300 0.077 0.000 0.932 114 V CB 1.633 33.516 31.823 0.101 0.000 1.065 114 V HN 0.986 nan 8.190 nan 0.000 0.462 115 N N 6.598 125.327 118.700 0.049 0.000 2.347 115 N HA 0.540 5.280 4.740 -0.000 0.000 0.253 115 N C -2.807 172.737 175.510 0.056 0.000 1.274 115 N CA -0.938 52.135 53.050 0.037 0.000 0.941 115 N CB 0.530 39.028 38.487 0.019 0.000 1.200 115 N HN 0.442 nan 8.380 nan 0.000 0.514 116 P HA 0.077 nan 4.420 nan 0.000 0.266 116 P C 0.521 177.846 177.300 0.043 0.000 1.195 116 P CA 0.825 63.958 63.100 0.055 0.000 0.768 116 P CB 0.491 32.217 31.700 0.043 0.000 0.838 117 G N 0.897 109.723 108.800 0.043 0.000 2.179 117 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 117 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 117 G C 0.060 174.982 174.900 0.036 0.000 0.977 117 G CA -0.064 45.057 45.100 0.035 0.000 0.641 117 G HN 0.557 nan 8.290 nan 0.000 0.533 118 E N 0.049 120.276 120.200 0.045 0.000 2.303 118 E HA 0.685 5.035 4.350 -0.000 0.000 0.254 118 E C 0.106 176.738 176.600 0.054 0.000 0.979 118 E CA -0.410 56.017 56.400 0.045 0.000 0.843 118 E CB 1.412 31.139 29.700 0.045 0.000 1.245 118 E HN 0.611 nan 8.360 nan 0.000 0.413 119 E N -0.556 119.675 120.200 0.052 0.000 2.429 119 E HA 0.552 4.902 4.350 -0.000 0.000 0.280 119 E C -1.387 175.246 176.600 0.054 0.000 1.068 119 E CA -0.807 55.627 56.400 0.058 0.000 0.837 119 E CB 2.313 32.042 29.700 0.049 0.000 1.357 119 E HN 0.387 nan 8.360 nan 0.000 0.455 120 T N -0.407 114.183 114.554 0.060 0.000 2.786 120 T HA 0.446 4.796 4.350 -0.000 0.000 0.316 120 T C -1.602 173.130 174.700 0.054 0.000 1.503 120 T CA -0.380 61.753 62.100 0.054 0.000 1.019 120 T CB 2.128 71.032 68.868 0.061 0.000 1.415 120 T HN 0.446 nan 8.240 nan 0.000 0.496 121 T N 2.946 117.525 114.554 0.043 0.000 2.815 121 T HA 0.646 4.996 4.350 -0.000 0.000 0.289 121 T C -1.020 173.703 174.700 0.039 0.000 1.000 121 T CA -0.383 61.739 62.100 0.035 0.000 0.958 121 T CB 0.842 69.719 68.868 0.015 0.000 0.944 121 T HN 0.460 nan 8.240 nan 0.000 0.442 122 L N 3.786 125.038 121.223 0.049 0.000 2.334 122 L HA 0.761 5.100 4.340 -0.000 0.000 0.275 122 L C -0.076 176.810 176.870 0.025 0.000 1.036 122 L CA -0.409 54.469 54.840 0.063 0.000 0.807 122 L CB 1.257 43.382 42.059 0.109 0.000 1.231 122 L HN 0.573 nan 8.230 nan 0.000 0.438 123 R N 3.827 124.359 120.500 0.053 0.000 2.535 123 R HA 0.615 4.954 4.340 -0.000 0.000 0.274 123 R C -1.936 174.439 176.300 0.124 0.000 1.090 123 R CA -0.502 55.601 56.100 0.006 0.000 0.930 123 R CB 1.285 31.579 30.300 -0.010 0.000 1.223 123 R HN 0.574 nan 8.270 nan 0.000 0.441 124 F N 0.405 120.332 119.950 -0.038 0.000 2.686 124 F HA 0.522 5.049 4.527 -0.000 0.000 0.311 124 F C -1.612 174.133 175.800 -0.093 0.000 1.128 124 F CA -1.190 56.782 58.000 -0.047 0.000 0.946 124 F CB 1.386 40.296 39.000 -0.150 0.000 1.336 124 F HN 0.275 nan 8.300 nan 0.000 0.457 125 K N 1.789 122.172 120.400 -0.030 0.000 2.211 125 K HA 0.728 5.047 4.320 -0.000 0.000 0.275 125 K C -0.564 175.966 176.600 -0.117 0.000 1.024 125 K CA -0.679 55.352 56.287 -0.427 0.000 0.887 125 K CB 1.459 33.613 32.500 -0.576 0.000 1.084 125 K HN 0.947 nan 8.250 nan 0.000 0.463 126 A N 3.816 126.508 122.820 -0.213 0.000 2.915 126 A HA 0.072 4.391 4.320 -0.000 0.000 0.292 126 A C 1.043 178.580 177.584 -0.078 0.000 1.632 126 A CA -0.287 51.715 52.037 -0.059 0.000 1.337 126 A CB -0.655 18.295 19.000 -0.084 0.000 1.111 126 A HN 0.920 nan 8.150 nan 0.000 0.569 127 T N -1.099 113.417 114.554 -0.064 0.000 3.055 127 T HA 0.070 4.420 4.350 -0.000 0.000 0.265 127 T C 0.626 175.332 174.700 0.009 0.000 1.111 127 T CA 0.870 62.944 62.100 -0.042 0.000 1.118 127 T CB -0.216 68.630 68.868 -0.037 0.000 0.909 127 T HN 0.518 nan 8.240 nan 0.000 0.501 128 K N 2.754 123.168 120.400 0.024 0.000 2.323 128 K HA 0.446 4.766 4.320 -0.000 0.000 0.259 128 K C -2.951 173.801 176.600 0.252 0.000 0.947 128 K CA -2.505 53.864 56.287 0.135 0.000 0.819 128 K CB 2.072 34.693 32.500 0.201 0.000 1.109 128 K HN 0.111 nan 8.250 nan 0.000 0.429 129 P HA 0.257 nan 4.420 nan 0.000 0.279 129 P C -0.123 177.278 177.300 0.169 0.000 1.239 129 P CA 0.071 63.334 63.100 0.272 0.000 0.789 129 P CB 1.435 33.281 31.700 0.242 0.000 0.933 130 G N 0.863 109.694 108.800 0.051 0.000 2.369 130 G HA2 0.253 4.213 3.960 -0.000 0.000 0.307 130 G HA3 0.253 4.213 3.960 -0.000 0.000 0.307 130 G C -1.098 173.484 174.900 -0.529 0.000 1.327 130 G CA -0.342 44.239 45.100 -0.865 0.000 0.963 130 G HN 0.514 nan 8.290 nan 0.000 0.590 131 V N -1.922 117.531 119.914 -0.767 0.000 2.439 131 V HA 0.908 5.028 4.120 -0.000 0.000 0.282 131 V C -0.456 175.376 176.094 -0.436 0.000 1.039 131 V CA -0.952 61.158 62.300 -0.316 0.000 0.913 131 V CB 0.765 32.465 31.823 -0.204 0.000 0.983 131 V HN 0.802 nan 8.190 nan 0.000 0.460 132 F N 2.097 122.021 119.950 -0.044 0.000 2.577 132 F HA 0.728 5.255 4.527 -0.000 0.000 0.318 132 F C 0.141 175.921 175.800 -0.035 0.000 1.065 132 F CA -1.089 56.922 58.000 0.020 0.000 0.929 132 F CB 2.126 41.182 39.000 0.093 0.000 1.237 132 F HN 0.387 nan 8.300 nan 0.000 0.468 133 V N 2.302 122.276 119.914 0.099 0.000 2.686 133 V HA 0.290 4.410 4.120 -0.000 0.000 0.295 133 V C -0.934 174.970 176.094 -0.316 0.000 1.057 133 V CA -0.522 61.679 62.300 -0.165 0.000 1.012 133 V CB 1.017 32.722 31.823 -0.197 0.000 1.006 133 V HN 0.637 nan 8.190 nan 0.000 0.477 134 Y N 3.043 123.130 120.300 -0.355 0.000 2.477 134 Y HA 0.886 5.436 4.550 -0.000 0.000 0.347 134 Y C -0.642 175.020 175.900 -0.397 0.000 0.981 134 Y CA -1.532 56.189 58.100 -0.632 0.000 1.033 134 Y CB 1.292 39.128 38.460 -1.041 0.000 1.245 134 Y HN 0.877 nan 8.280 nan 0.000 0.455 135 H N 0.142 119.163 119.070 -0.082 0.000 2.967 135 H HA 0.507 5.063 4.556 -0.000 0.000 0.318 135 H C -1.611 173.831 175.328 0.190 0.000 1.375 135 H CA -1.574 54.534 56.048 0.100 0.000 1.132 135 H CB 0.764 30.527 29.762 0.002 0.000 1.848 135 H HN 1.053 nan 8.280 nan 0.000 0.524 136 C N 1.445 121.043 119.300 0.497 0.000 2.637 136 C HA 0.721 5.181 4.460 -0.000 0.000 0.418 136 C C 0.847 176.028 174.990 0.317 0.000 1.319 136 C CA 0.642 59.879 59.018 0.365 0.000 1.949 136 C CB -1.304 26.625 27.740 0.316 0.000 2.639 136 C HN 0.834 nan 8.230 nan 0.000 0.594 137 A N 7.822 130.742 122.820 0.168 0.000 3.297 137 A HA 0.463 4.782 4.320 -0.000 0.000 0.304 137 A C -2.514 175.077 177.584 0.013 0.000 0.963 137 A CA -0.751 51.361 52.037 0.125 0.000 0.935 137 A CB 0.156 19.237 19.000 0.136 0.000 1.093 137 A HN 0.792 nan 8.150 nan 0.000 0.480 138 P HA 0.240 nan 4.420 nan 0.000 0.287 138 P C -0.190 177.047 177.300 -0.104 0.000 1.281 138 P CA 0.001 62.995 63.100 -0.176 0.000 0.781 138 P CB 1.112 32.532 31.700 -0.466 0.000 0.903 139 E N 3.103 123.273 120.200 -0.051 0.000 2.900 139 E HA 0.088 4.438 4.350 -0.000 0.000 0.259 139 E C 1.525 178.116 176.600 -0.016 0.000 0.918 139 E CA 2.021 58.409 56.400 -0.020 0.000 0.960 139 E CB -0.776 28.915 29.700 -0.015 0.000 0.908 139 E HN 0.800 nan 8.360 nan 0.000 0.511 140 G N 3.841 112.650 108.800 0.014 0.000 2.212 140 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.266 140 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.266 140 G C 0.523 175.472 174.900 0.082 0.000 0.978 140 G CA 0.785 45.904 45.100 0.032 0.000 0.632 140 G HN 0.763 nan 8.290 nan 0.000 0.537 141 M N -1.699 117.958 119.600 0.096 0.000 4.494 141 M HA 0.531 5.011 4.480 -0.000 0.000 0.546 141 M C 0.882 177.326 176.300 0.240 0.000 2.065 141 M CA -0.531 54.922 55.300 0.255 0.000 0.552 141 M CB 0.233 33.048 32.600 0.358 0.000 1.463 141 M HN -0.103 nan 8.290 nan 0.000 0.596 142 V N 1.844 121.841 119.914 0.139 0.000 2.233 142 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 142 V C -0.130 176.067 176.094 0.171 0.000 1.050 142 V CA 2.392 64.764 62.300 0.119 0.000 1.010 142 V CB -1.656 30.229 31.823 0.103 0.000 0.637 142 V HN 0.457 nan 8.190 nan 0.000 0.444 143 P HA -0.224 nan 4.420 nan 0.000 0.216 143 P C 1.486 178.930 177.300 0.239 0.000 1.150 143 P CA 1.916 65.096 63.100 0.133 0.000 0.837 143 P CB -0.227 31.515 31.700 0.070 0.000 0.786 144 W N 1.007 122.399 121.300 0.153 0.000 2.374 144 W HA -0.129 4.531 4.660 -0.000 0.000 0.288 144 W C 2.371 179.011 176.519 0.201 0.000 1.218 144 W CA 1.422 58.879 57.345 0.187 0.000 1.245 144 W CB -1.083 28.571 29.460 0.324 0.000 1.126 144 W HN 0.096 nan 8.180 nan 0.000 0.545 145 H N -0.994 118.079 119.070 0.006 0.000 2.343 145 H HA -0.119 4.437 4.556 -0.000 0.000 0.303 145 H C 2.318 177.604 175.328 -0.070 0.000 1.068 145 H CA 2.276 58.231 56.048 -0.154 0.000 1.359 145 H CB -0.629 29.113 29.762 -0.033 0.000 1.402 145 H HN 0.135 nan 8.280 nan 0.000 0.515 146 V N 0.478 120.473 119.914 0.134 0.000 2.407 146 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 146 V C 2.408 178.520 176.094 0.029 0.000 1.055 146 V CA 2.150 64.483 62.300 0.055 0.000 1.049 146 V CB -1.274 30.521 31.823 -0.046 0.000 0.662 146 V HN 0.455 nan 8.190 nan 0.000 0.455 147 T N -2.738 111.859 114.554 0.072 0.000 3.113 147 T HA 0.046 4.396 4.350 -0.000 0.000 0.263 147 T C 1.619 176.431 174.700 0.188 0.000 1.143 147 T CA 1.173 63.354 62.100 0.135 0.000 1.090 147 T CB -0.305 68.704 68.868 0.235 0.000 0.922 147 T HN 0.499 nan 8.240 nan 0.000 0.521 148 S N 0.248 115.998 115.700 0.083 0.000 2.556 148 S HA 0.494 4.964 4.470 -0.000 0.000 0.216 148 S C 1.709 176.394 174.600 0.142 0.000 0.970 148 S CA 0.157 58.411 58.200 0.090 0.000 0.912 148 S CB 0.125 63.174 63.200 -0.251 0.000 0.790 148 S HN 0.904 nan 8.310 nan 0.000 0.504 149 G N 1.333 110.177 108.800 0.073 0.000 2.211 149 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.201 149 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.201 149 G C 0.205 175.117 174.900 0.019 0.000 0.997 149 G CA -0.450 44.677 45.100 0.045 0.000 0.652 149 G HN 0.414 nan 8.290 nan 0.000 0.500 150 M N 2.083 121.673 119.600 -0.016 0.000 3.042 150 M HA 0.332 4.811 4.480 -0.000 0.000 0.283 150 M C 0.370 176.843 176.300 0.289 0.000 1.473 150 M CA 0.508 55.800 55.300 -0.014 0.000 1.583 150 M CB -0.683 31.809 32.600 -0.181 0.000 1.221 150 M HN 0.619 nan 8.290 nan 0.000 0.518 151 N N 0.358 119.253 118.700 0.325 0.000 3.043 151 N HA 0.802 5.542 4.740 -0.000 0.000 0.243 151 N C -0.970 174.470 175.510 -0.117 0.000 1.347 151 N CA -0.826 52.314 53.050 0.149 0.000 0.896 151 N CB 1.167 39.686 38.487 0.054 0.000 1.501 151 N HN 0.272 nan 8.380 nan 0.000 0.504 152 G N -0.742 107.606 108.800 -0.753 0.000 2.677 152 G HA2 0.920 4.879 3.960 -0.000 0.000 0.283 152 G HA3 0.920 4.879 3.960 -0.000 0.000 0.283 152 G C -1.803 172.476 174.900 -1.034 0.000 1.221 152 G CA -0.254 44.351 45.100 -0.824 0.000 0.851 152 G HN 1.128 nan 8.290 nan 0.000 0.504 153 A N -1.028 121.285 122.820 -0.845 0.000 2.594 153 A HA 0.821 5.141 4.320 -0.000 0.000 0.291 153 A C -1.678 175.827 177.584 -0.132 0.000 1.105 153 A CA -0.498 51.263 52.037 -0.461 0.000 0.694 153 A CB 1.660 20.396 19.000 -0.441 0.000 1.291 153 A HN 1.588 nan 8.150 nan 0.000 0.410 154 I N 0.904 121.507 120.570 0.057 0.000 2.569 154 I HA 0.636 4.806 4.170 -0.000 0.000 0.290 154 I C -1.009 175.177 176.117 0.115 0.000 1.088 154 I CA -0.887 60.479 61.300 0.111 0.000 1.047 154 I CB 1.604 39.767 38.000 0.272 0.000 1.237 154 I HN 0.861 nan 8.210 nan 0.000 0.421 155 M N 8.317 127.936 119.600 0.031 0.000 2.205 155 M HA 0.485 4.965 4.480 -0.000 0.000 0.344 155 M C -1.769 174.587 176.300 0.093 0.000 1.085 155 M CA -0.560 54.781 55.300 0.070 0.000 1.001 155 M CB 1.384 33.977 32.600 -0.012 0.000 1.626 155 M HN 0.426 nan 8.290 nan 0.000 0.442 156 V N 7.194 127.231 119.914 0.204 0.000 2.275 156 V HA 0.316 4.435 4.120 -0.000 0.000 0.272 156 V C -0.015 176.206 176.094 0.212 0.000 1.028 156 V CA -0.611 61.786 62.300 0.161 0.000 0.810 156 V CB 0.592 32.538 31.823 0.206 0.000 1.043 156 V HN 0.844 nan 8.190 nan 0.000 0.453 157 L N 6.509 127.768 121.223 0.060 0.000 2.439 157 L HA 0.314 4.654 4.340 -0.000 0.000 0.269 157 L C -2.101 174.853 176.870 0.141 0.000 1.179 157 L CA -1.484 53.390 54.840 0.057 0.000 0.828 157 L CB 0.705 42.718 42.059 -0.077 0.000 1.106 157 L HN 0.344 nan 8.230 nan 0.000 0.467 158 P HA 0.099 nan 4.420 nan 0.000 0.271 158 P C 0.087 177.465 177.300 0.130 0.000 1.218 158 P CA -0.257 62.898 63.100 0.091 0.000 0.780 158 P CB 0.525 32.231 31.700 0.010 0.000 0.901 159 R N 1.933 122.492 120.500 0.098 0.000 2.139 159 R HA -0.139 4.200 4.340 -0.000 0.000 0.243 159 R C 0.542 176.825 176.300 -0.028 0.000 1.145 159 R CA 1.600 57.723 56.100 0.038 0.000 0.976 159 R CB -0.488 29.808 30.300 -0.007 0.000 0.866 159 R HN 0.654 nan 8.270 nan 0.000 0.449 160 D N -0.513 119.878 120.400 -0.016 0.000 2.894 160 D HA 0.194 4.834 4.640 -0.000 0.000 0.273 160 D C 0.561 176.830 176.300 -0.052 0.000 1.328 160 D CA 0.167 54.142 54.000 -0.043 0.000 0.845 160 D CB 0.042 40.817 40.800 -0.042 0.000 1.072 160 D HN 0.217 nan 8.370 nan 0.000 0.484 161 G N 0.407 109.183 108.800 -0.039 0.000 2.796 161 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 161 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 161 G C -0.447 174.349 174.900 -0.172 0.000 1.381 161 G CA -0.426 44.618 45.100 -0.093 0.000 0.867 161 G HN 0.392 nan 8.290 nan 0.000 0.552 162 L N 0.382 121.462 121.223 -0.239 0.000 2.395 162 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 162 L C 0.636 177.401 176.870 -0.174 0.000 1.133 162 L CA -0.556 54.092 54.840 -0.320 0.000 0.812 162 L CB 0.897 42.735 42.059 -0.368 0.000 1.125 162 L HN 0.459 nan 8.230 nan 0.000 0.452 163 K N 0.957 121.302 120.400 -0.091 0.000 2.340 163 K HA 0.399 4.719 4.320 -0.000 0.000 0.244 163 K C -0.914 175.654 176.600 -0.053 0.000 0.973 163 K CA -0.804 55.441 56.287 -0.071 0.000 0.828 163 K CB 2.063 34.550 32.500 -0.023 0.000 1.226 163 K HN 0.584 nan 8.250 nan 0.000 0.437 164 D N -0.523 119.758 120.400 -0.198 0.000 2.507 164 D HA -0.013 4.627 4.640 -0.000 0.000 0.280 164 D C 0.998 177.246 176.300 -0.088 0.000 1.219 164 D CA -0.268 53.547 54.000 -0.308 0.000 1.085 164 D CB 0.286 40.802 40.800 -0.473 0.000 1.134 164 D HN 0.486 nan 8.370 nan 0.000 0.583 165 E N 0.207 120.383 120.200 -0.040 0.000 2.268 165 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 165 E C 0.881 177.480 176.600 -0.002 0.000 0.995 165 E CA 1.126 57.523 56.400 -0.004 0.000 0.836 165 E CB -0.311 29.392 29.700 0.005 0.000 0.763 165 E HN 0.549 nan 8.360 nan 0.000 0.491 166 K N -0.162 120.230 120.400 -0.012 0.000 2.404 166 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 166 K C 0.913 177.503 176.600 -0.017 0.000 1.023 166 K CA 0.439 56.719 56.287 -0.011 0.000 1.094 166 K CB 0.469 32.962 32.500 -0.012 0.000 0.841 166 K HN 0.315 nan 8.250 nan 0.000 0.523 167 G N 1.328 110.115 108.800 -0.022 0.000 2.157 167 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 167 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 167 G C -0.140 174.735 174.900 -0.042 0.000 0.979 167 G CA -0.188 44.900 45.100 -0.019 0.000 0.650 167 G HN 0.160 nan 8.290 nan 0.000 0.529 168 Q N 0.813 120.574 119.800 -0.065 0.000 2.260 168 Q HA 0.448 4.788 4.340 -0.000 0.000 0.242 168 Q C -2.195 173.733 176.000 -0.119 0.000 0.932 168 Q CA -2.035 53.720 55.803 -0.080 0.000 0.891 168 Q CB 1.249 29.941 28.738 -0.076 0.000 1.222 168 Q HN 0.344 nan 8.270 nan 0.000 0.453 169 P HA 0.101 nan 4.420 nan 0.000 0.268 169 P C -0.693 176.499 177.300 -0.180 0.000 1.205 169 P CA 0.191 63.215 63.100 -0.127 0.000 0.771 169 P CB 0.649 32.293 31.700 -0.092 0.000 0.858 170 L N 2.917 124.012 121.223 -0.213 0.000 2.343 170 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 170 L C 0.192 177.018 176.870 -0.072 0.000 0.996 170 L CA -0.223 54.441 54.840 -0.294 0.000 0.831 170 L CB 1.993 43.701 42.059 -0.586 0.000 1.232 170 L HN 0.292 nan 8.230 nan 0.000 0.413 171 T N 1.653 116.249 114.554 0.069 0.000 2.807 171 T HA 0.523 4.872 4.350 -0.000 0.000 0.279 171 T C -0.848 174.007 174.700 0.258 0.000 0.993 171 T CA -0.435 61.691 62.100 0.045 0.000 0.970 171 T CB 1.045 69.887 68.868 -0.044 0.000 0.950 171 T HN 0.313 nan 8.240 nan 0.000 0.441 172 Y N 0.145 120.566 120.300 0.203 0.000 2.420 172 Y HA 0.604 5.154 4.550 -0.000 0.000 0.334 172 Y C 0.442 176.331 175.900 -0.018 0.000 1.094 172 Y CA -1.456 56.664 58.100 0.033 0.000 1.126 172 Y CB 0.736 39.168 38.460 -0.046 0.000 1.217 172 Y HN 0.458 nan 8.280 nan 0.000 0.462 173 D N 1.196 121.677 120.400 0.136 0.000 2.327 173 D HA 0.080 4.720 4.640 -0.000 0.000 0.205 173 D C -0.129 176.229 176.300 0.098 0.000 0.989 173 D CA 0.836 54.882 54.000 0.076 0.000 0.873 173 D CB 0.555 41.380 40.800 0.043 0.000 0.955 173 D HN 0.541 nan 8.370 nan 0.000 0.515 174 K N 0.261 120.721 120.400 0.100 0.000 2.508 174 K HA 0.588 4.908 4.320 -0.000 0.000 0.260 174 K C -1.317 175.177 176.600 -0.178 0.000 0.949 174 K CA -0.664 55.594 56.287 -0.048 0.000 0.834 174 K CB 3.287 35.726 32.500 -0.102 0.000 1.365 174 K HN -0.125 nan 8.250 nan 0.000 0.437 175 I N 1.771 122.123 120.570 -0.363 0.000 2.656 175 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 175 I C -1.921 173.908 176.117 -0.479 0.000 1.144 175 I CA -0.687 60.365 61.300 -0.413 0.000 1.038 175 I CB 1.270 39.052 38.000 -0.362 0.000 1.244 175 I HN 0.563 nan 8.210 nan 0.000 0.420 176 Y N 6.337 126.600 120.300 -0.062 0.000 2.477 176 Y HA 0.422 4.972 4.550 -0.000 0.000 0.347 176 Y C -1.141 174.734 175.900 -0.041 0.000 0.981 176 Y CA -0.709 57.329 58.100 -0.104 0.000 1.033 176 Y CB 1.787 40.128 38.460 -0.198 0.000 1.245 176 Y HN 0.420 nan 8.280 nan 0.000 0.455 177 Y N 2.750 123.043 120.300 -0.012 0.000 2.334 177 Y HA 0.677 5.227 4.550 -0.000 0.000 0.336 177 Y C -1.418 174.387 175.900 -0.158 0.000 0.960 177 Y CA -1.815 56.242 58.100 -0.071 0.000 1.164 177 Y CB 0.867 39.300 38.460 -0.046 0.000 1.155 177 Y HN 0.358 nan 8.280 nan 0.000 0.478 178 V N 6.565 126.154 119.914 -0.541 0.000 2.328 178 V HA 0.531 4.651 4.120 -0.000 0.000 0.278 178 V C 0.461 175.987 176.094 -0.947 0.000 1.021 178 V CA -0.497 61.336 62.300 -0.777 0.000 0.838 178 V CB 1.121 32.466 31.823 -0.798 0.000 0.999 178 V HN 0.993 nan 8.190 nan 0.000 0.447 179 G N 3.434 111.694 108.800 -0.901 0.000 2.319 179 G HA2 0.515 4.474 3.960 -0.000 0.000 0.308 179 G HA3 0.515 4.474 3.960 -0.000 0.000 0.308 179 G C -0.487 174.244 174.900 -0.282 0.000 1.117 179 G CA -0.312 44.434 45.100 -0.591 0.000 0.903 179 G HN 0.702 nan 8.290 nan 0.000 0.436 180 E N 1.346 121.467 120.200 -0.131 0.000 2.174 180 E HA 0.378 4.727 4.350 -0.000 0.000 0.282 180 E C -0.574 176.001 176.600 -0.041 0.000 0.992 180 E CA -0.607 55.845 56.400 0.087 0.000 0.803 180 E CB 1.077 30.962 29.700 0.308 0.000 1.090 180 E HN 0.379 nan 8.360 nan 0.000 0.396 181 Q N 3.695 123.407 119.800 -0.146 0.000 2.340 181 Q HA 0.207 4.546 4.340 -0.000 0.000 0.268 181 Q C -1.761 173.957 176.000 -0.470 0.000 1.031 181 Q CA -0.817 54.768 55.803 -0.363 0.000 0.804 181 Q CB 1.324 29.712 28.738 -0.583 0.000 1.286 181 Q HN 0.534 nan 8.270 nan 0.000 0.448 182 D N 3.388 123.556 120.400 -0.387 0.000 2.280 182 D HA 0.309 4.949 4.640 -0.000 0.000 0.236 182 D C -0.872 175.194 176.300 -0.391 0.000 1.082 182 D CA -0.248 53.550 54.000 -0.337 0.000 0.834 182 D CB 0.520 41.226 40.800 -0.158 0.000 1.100 182 D HN 0.230 nan 8.370 nan 0.000 0.486 183 F N 1.108 120.931 119.950 -0.212 0.000 2.450 183 F HA 0.330 4.857 4.527 -0.000 0.000 0.332 183 F C -0.312 175.316 175.800 -0.285 0.000 1.093 183 F CA -1.031 56.902 58.000 -0.111 0.000 1.003 183 F CB 1.450 40.386 39.000 -0.106 0.000 1.151 183 F HN 0.209 nan 8.300 nan 0.000 0.474 184 Y N 1.761 122.234 120.300 0.289 0.000 2.747 184 Y HA 0.412 4.962 4.550 -0.000 0.000 0.362 184 Y C -0.414 175.597 175.900 0.186 0.000 1.026 184 Y CA -1.044 57.178 58.100 0.203 0.000 1.135 184 Y CB 0.514 39.064 38.460 0.150 0.000 1.175 184 Y HN 0.145 nan 8.280 nan 0.000 0.643 185 V N 5.176 125.242 119.914 0.252 0.000 2.421 185 V HA 0.109 4.229 4.120 -0.000 0.000 0.271 185 V C -1.803 174.484 176.094 0.321 0.000 1.031 185 V CA -1.687 60.730 62.300 0.195 0.000 1.032 185 V CB 0.119 31.912 31.823 -0.050 0.000 1.009 185 V HN 0.379 nan 8.190 nan 0.000 0.477 186 P HA 0.194 nan 4.420 nan 0.000 0.268 186 P C -0.685 176.784 177.300 0.283 0.000 1.204 186 P CA -0.213 63.050 63.100 0.272 0.000 0.768 186 P CB 0.827 32.678 31.700 0.252 0.000 0.842 187 K N 2.077 122.588 120.400 0.186 0.000 2.156 187 K HA 0.317 4.637 4.320 -0.000 0.000 0.254 187 K C 0.310 176.934 176.600 0.039 0.000 0.950 187 K CA -0.664 55.668 56.287 0.074 0.000 0.849 187 K CB 0.833 33.317 32.500 -0.027 0.000 1.100 187 K HN 0.459 nan 8.250 nan 0.000 0.434 188 D N 0.331 120.730 120.400 -0.001 0.000 2.478 188 D HA 0.037 4.677 4.640 -0.000 0.000 0.269 188 D C 0.648 176.935 176.300 -0.022 0.000 1.232 188 D CA -0.345 53.652 54.000 -0.006 0.000 1.059 188 D CB 0.504 41.291 40.800 -0.022 0.000 1.104 188 D HN 0.314 nan 8.370 nan 0.000 0.566 189 E N -0.178 120.010 120.200 -0.019 0.000 2.049 189 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 189 E C 2.034 178.613 176.600 -0.034 0.000 1.007 189 E CA 1.875 58.262 56.400 -0.022 0.000 0.809 189 E CB -0.921 28.769 29.700 -0.017 0.000 0.749 189 E HN 0.630 nan 8.360 nan 0.000 0.450 190 A N 0.102 122.898 122.820 -0.041 0.000 2.259 190 A HA 0.110 4.430 4.320 -0.000 0.000 0.212 190 A C 1.515 179.055 177.584 -0.072 0.000 1.178 190 A CA 1.290 53.297 52.037 -0.050 0.000 0.734 190 A CB -0.573 18.399 19.000 -0.047 0.000 0.774 190 A HN 0.337 nan 8.150 nan 0.000 0.481 191 G N -0.666 108.084 108.800 -0.085 0.000 2.248 191 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 191 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 191 G C -0.544 174.225 174.900 -0.218 0.000 1.082 191 G CA 0.061 45.081 45.100 -0.132 0.000 0.863 191 G HN 0.494 nan 8.290 nan 0.000 0.495 192 N N -0.285 118.303 118.700 -0.187 0.000 2.314 192 N HA 0.474 5.214 4.740 -0.000 0.000 0.294 192 N C -0.172 175.247 175.510 -0.152 0.000 1.029 192 N CA -0.638 52.281 53.050 -0.219 0.000 0.845 192 N CB 0.920 39.344 38.487 -0.106 0.000 1.321 192 N HN 0.130 nan 8.380 nan 0.000 0.481 193 Y N 0.952 121.263 120.300 0.019 0.000 2.712 193 Y HA -0.043 4.507 4.550 -0.000 0.000 0.333 193 Y C 1.334 177.234 175.900 0.001 0.000 1.225 193 Y CA 0.509 58.631 58.100 0.037 0.000 1.499 193 Y CB 0.350 38.839 38.460 0.049 0.000 1.288 193 Y HN 0.076 nan 8.280 nan 0.000 0.575 194 K N 4.236 124.736 120.400 0.167 0.000 2.143 194 K HA 0.342 4.662 4.320 -0.000 0.000 0.272 194 K C -0.351 176.167 176.600 -0.137 0.000 1.001 194 K CA -0.835 55.420 56.287 -0.052 0.000 0.915 194 K CB 1.306 33.729 32.500 -0.128 0.000 1.047 194 K HN 0.552 nan 8.250 nan 0.000 0.458 195 K N 1.735 121.953 120.400 -0.305 0.000 2.139 195 K HA 0.432 4.751 4.320 -0.000 0.000 0.243 195 K C -0.928 175.385 176.600 -0.478 0.000 0.983 195 K CA -0.615 55.555 56.287 -0.195 0.000 0.890 195 K CB 0.869 33.313 32.500 -0.092 0.000 1.090 195 K HN 0.374 nan 8.250 nan 0.000 0.445 196 Y N -0.557 119.835 120.300 0.152 0.000 2.655 196 Y HA 0.156 4.706 4.550 -0.000 0.000 0.336 196 Y C 0.834 176.907 175.900 0.289 0.000 1.154 196 Y CA -0.926 57.294 58.100 0.201 0.000 1.055 196 Y CB 1.261 39.854 38.460 0.222 0.000 1.295 196 Y HN 0.498 nan 8.280 nan 0.000 0.465 197 E N 0.223 120.621 120.200 0.330 0.000 2.065 197 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 197 E C 0.517 177.170 176.600 0.089 0.000 0.960 197 E CA 1.231 57.757 56.400 0.210 0.000 0.824 197 E CB -0.251 29.520 29.700 0.118 0.000 0.793 197 E HN 0.701 nan 8.360 nan 0.000 0.459 198 T N -1.481 113.057 114.554 -0.027 0.000 2.949 198 T HA 0.378 4.728 4.350 -0.000 0.000 0.287 198 T C -2.215 172.294 174.700 -0.319 0.000 1.034 198 T CA -2.035 59.952 62.100 -0.189 0.000 1.018 198 T CB 2.196 71.030 68.868 -0.055 0.000 1.135 198 T HN -0.316 nan 8.240 nan 0.000 0.532 199 P HA 0.086 nan 4.420 nan 0.000 0.215 199 P C 1.883 179.267 177.300 0.140 0.000 1.157 199 P CA 1.198 64.266 63.100 -0.054 0.000 0.859 199 P CB -0.468 31.253 31.700 0.035 0.000 0.786 200 G N 0.180 109.039 108.800 0.098 0.000 2.517 200 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.222 200 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.222 200 G C 1.298 176.184 174.900 -0.022 0.000 1.109 200 G CA 0.777 45.891 45.100 0.024 0.000 0.746 200 G HN 0.338 nan 8.290 nan 0.000 0.576 201 E N -0.052 120.145 120.200 -0.005 0.000 2.427 201 E HA 0.220 4.570 4.350 -0.000 0.000 0.196 201 E C 2.525 179.080 176.600 -0.075 0.000 1.028 201 E CA 0.427 56.853 56.400 0.043 0.000 0.864 201 E CB 0.095 29.897 29.700 0.169 0.000 0.813 201 E HN 0.462 nan 8.360 nan 0.000 0.514 202 A N -0.054 122.565 122.820 -0.334 0.000 2.115 202 A HA -0.026 4.293 4.320 -0.000 0.000 0.211 202 A C 1.671 179.005 177.584 -0.416 0.000 1.169 202 A CA -0.099 51.486 52.037 -0.753 0.000 0.787 202 A CB -0.295 18.174 19.000 -0.885 0.000 0.858 202 A HN 0.279 nan 8.150 nan 0.000 0.474 203 Y N 1.544 121.511 120.300 -0.555 0.000 2.132 203 Y HA -0.306 4.244 4.550 -0.000 0.000 0.280 203 Y C 2.290 177.889 175.900 -0.503 0.000 1.193 203 Y CA 2.289 59.874 58.100 -0.859 0.000 1.157 203 Y CB -0.029 37.892 38.460 -0.899 0.000 0.966 203 Y HN 0.355 nan 8.280 nan 0.000 0.511 204 E N 0.181 120.185 120.200 -0.326 0.000 2.033 204 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 204 E C 1.878 178.323 176.600 -0.258 0.000 1.011 204 E CA 1.802 58.046 56.400 -0.261 0.000 0.815 204 E CB -0.453 29.192 29.700 -0.092 0.000 0.755 204 E HN 0.627 nan 8.360 nan 0.000 0.451 205 D N 0.191 120.494 120.400 -0.161 0.000 2.183 205 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 205 D C 1.830 178.065 176.300 -0.110 0.000 0.969 205 D CA 0.984 54.942 54.000 -0.069 0.000 0.842 205 D CB -0.149 40.705 40.800 0.090 0.000 0.957 205 D HN 0.115 nan 8.370 nan 0.000 0.484 206 A N 1.080 123.773 122.820 -0.212 0.000 1.908 206 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 206 A C 2.507 179.956 177.584 -0.226 0.000 1.181 206 A CA 1.194 53.143 52.037 -0.148 0.000 0.627 206 A CB -0.781 18.115 19.000 -0.173 0.000 0.818 206 A HN 0.149 nan 8.150 nan 0.000 0.445 207 V N 0.164 119.801 119.914 -0.461 0.000 2.626 207 V HA -0.217 3.902 4.120 -0.000 0.000 0.252 207 V C 2.456 178.416 176.094 -0.223 0.000 1.067 207 V CA 2.237 64.295 62.300 -0.404 0.000 1.081 207 V CB -0.625 30.849 31.823 -0.582 0.000 0.686 207 V HN 0.693 nan 8.190 nan 0.000 0.468 208 K N 0.512 120.809 120.400 -0.172 0.000 2.076 208 K HA -0.048 4.271 4.320 -0.000 0.000 0.204 208 K C 2.210 178.792 176.600 -0.031 0.000 1.051 208 K CA 1.253 57.489 56.287 -0.086 0.000 0.949 208 K CB -0.233 32.233 32.500 -0.057 0.000 0.726 208 K HN 0.390 nan 8.250 nan 0.000 0.443 209 A N 1.224 124.048 122.820 0.006 0.000 1.930 209 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 209 A C 2.105 179.732 177.584 0.072 0.000 1.175 209 A CA 1.384 53.483 52.037 0.103 0.000 0.627 209 A CB -0.401 18.715 19.000 0.194 0.000 0.815 209 A HN 0.330 nan 8.150 nan 0.000 0.443 210 M N -1.054 118.477 119.600 -0.114 0.000 2.132 210 M HA -0.106 4.373 4.480 -0.000 0.000 0.263 210 M C 2.140 178.300 176.300 -0.233 0.000 1.065 210 M CA 1.278 56.334 55.300 -0.407 0.000 1.122 210 M CB -0.269 32.104 32.600 -0.380 0.000 1.365 210 M HN 0.319 nan 8.290 nan 0.000 0.411 211 R N -0.069 120.357 120.500 -0.124 0.000 2.341 211 R HA -0.089 4.251 4.340 -0.000 0.000 0.213 211 R C 2.040 178.326 176.300 -0.023 0.000 1.082 211 R CA 1.579 57.636 56.100 -0.072 0.000 1.017 211 R CB -0.657 29.606 30.300 -0.063 0.000 0.860 211 R HN 0.525 nan 8.270 nan 0.000 0.473 212 T N -2.113 112.449 114.554 0.013 0.000 3.043 212 T HA 0.020 4.370 4.350 -0.000 0.000 0.263 212 T C 0.945 175.696 174.700 0.085 0.000 1.094 212 T CA 0.045 62.179 62.100 0.056 0.000 1.127 212 T CB 0.134 69.056 68.868 0.091 0.000 0.905 212 T HN 0.077 nan 8.240 nan 0.000 0.490 213 L N 0.728 122.014 121.223 0.105 0.000 4.496 213 L HA -0.122 4.218 4.340 -0.000 0.000 0.419 213 L C 0.000 177.015 176.870 0.242 0.000 1.139 213 L CA 0.977 55.911 54.840 0.157 0.000 0.975 213 L CB -2.996 39.109 42.059 0.078 0.000 2.099 213 L HN 0.488 nan 8.230 nan 0.000 0.818 214 T N 0.437 115.160 114.554 0.283 0.000 2.864 214 T HA 0.562 4.912 4.350 -0.000 0.000 0.310 214 T C -2.247 172.505 174.700 0.087 0.000 1.040 214 T CA -1.155 61.040 62.100 0.158 0.000 0.977 214 T CB 2.073 70.997 68.868 0.092 0.000 0.976 214 T HN -0.137 nan 8.240 nan 0.000 0.459 215 P HA 0.188 nan 4.420 nan 0.000 0.272 215 P C 1.051 178.219 177.300 -0.220 0.000 1.223 215 P CA -0.376 62.388 63.100 -0.559 0.000 0.784 215 P CB 0.604 31.995 31.700 -0.516 0.000 0.923 216 T N -2.258 112.211 114.554 -0.143 0.000 3.040 216 T HA 0.105 4.455 4.350 -0.000 0.000 0.252 216 T C 0.194 174.723 174.700 -0.285 0.000 1.064 216 T CA 0.661 62.725 62.100 -0.060 0.000 1.110 216 T CB -0.408 68.556 68.868 0.160 0.000 0.921 216 T HN 0.415 nan 8.240 nan 0.000 0.480 217 H N -0.480 118.527 119.070 -0.104 0.000 2.930 217 H HA 0.707 5.263 4.556 -0.000 0.000 0.371 217 H C -1.218 174.038 175.328 -0.121 0.000 1.169 217 H CA -1.037 54.969 56.048 -0.070 0.000 1.157 217 H CB 1.759 31.537 29.762 0.026 0.000 1.789 217 H HN 0.128 nan 8.280 nan 0.000 0.547 218 I N 2.983 123.531 120.570 -0.036 0.000 2.497 218 I HA 0.406 4.576 4.170 -0.000 0.000 0.284 218 I C -0.797 175.206 176.117 -0.190 0.000 1.060 218 I CA -0.952 60.260 61.300 -0.147 0.000 1.071 218 I CB 1.463 39.356 38.000 -0.177 0.000 1.216 218 I HN 0.371 nan 8.210 nan 0.000 0.442 219 V N 1.869 121.679 119.914 -0.173 0.000 3.102 219 V HA 0.650 4.770 4.120 -0.000 0.000 0.312 219 V C -1.233 174.820 176.094 -0.069 0.000 1.135 219 V CA -0.768 61.416 62.300 -0.194 0.000 1.022 219 V CB 2.578 34.376 31.823 -0.041 0.000 1.056 219 V HN 0.333 nan 8.190 nan 0.000 0.436 220 F N 1.573 121.443 119.950 -0.134 0.000 2.420 220 F HA 0.571 5.098 4.527 -0.000 0.000 0.342 220 F C 1.185 176.879 175.800 -0.177 0.000 1.113 220 F CA -0.788 57.104 58.000 -0.181 0.000 1.059 220 F CB 0.466 39.365 39.000 -0.169 0.000 1.128 220 F HN 0.944 nan 8.300 nan 0.000 0.475 221 N N 1.819 120.505 118.700 -0.023 0.000 2.740 221 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 221 N C 1.050 176.541 175.510 -0.032 0.000 1.062 221 N CA 0.600 53.602 53.050 -0.081 0.000 0.704 221 N CB -0.690 37.731 38.487 -0.110 0.000 0.968 221 N HN 1.156 nan 8.380 nan 0.000 0.547 222 G N -1.932 106.872 108.800 0.007 0.000 2.234 222 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.260 222 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.260 222 G C 0.034 174.992 174.900 0.097 0.000 0.987 222 G CA 0.876 46.023 45.100 0.080 0.000 0.625 222 G HN 1.419 nan 8.290 nan 0.000 0.532 223 A N -1.591 121.246 122.820 0.028 0.000 2.586 223 A HA 0.747 5.066 4.320 -0.000 0.000 0.291 223 A C -0.246 177.315 177.584 -0.039 0.000 1.062 223 A CA 0.119 52.152 52.037 -0.007 0.000 0.666 223 A CB 0.759 19.726 19.000 -0.055 0.000 1.281 223 A HN 1.476 nan 8.150 nan 0.000 0.421 224 V N 1.324 121.214 119.914 -0.040 0.000 2.599 224 V HA 0.397 4.517 4.120 -0.000 0.000 0.300 224 V C 1.729 177.779 176.094 -0.074 0.000 1.034 224 V CA 1.885 64.147 62.300 -0.064 0.000 1.115 224 V CB 0.362 32.167 31.823 -0.029 0.000 0.934 224 V HN 2.507 nan 8.190 nan 0.000 0.485 225 G N 3.925 112.662 108.800 -0.104 0.000 2.175 225 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 225 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 225 G C 1.035 175.890 174.900 -0.076 0.000 0.979 225 G CA 0.596 45.637 45.100 -0.099 0.000 0.663 225 G HN 1.450 nan 8.290 nan 0.000 0.533 226 A N -0.660 122.115 122.820 -0.076 0.000 2.076 226 A HA 0.270 4.590 4.320 -0.000 0.000 0.220 226 A C 1.904 179.446 177.584 -0.071 0.000 1.160 226 A CA 1.663 53.647 52.037 -0.090 0.000 0.653 226 A CB -0.126 18.826 19.000 -0.081 0.000 0.801 226 A HN 0.960 nan 8.150 nan 0.000 0.455 227 L N 0.409 121.599 121.223 -0.055 0.000 3.141 227 L HA 0.185 4.525 4.340 -0.000 0.000 0.267 227 L C 0.390 177.213 176.870 -0.078 0.000 1.281 227 L CA 0.022 54.818 54.840 -0.074 0.000 1.037 227 L CB 0.111 42.108 42.059 -0.105 0.000 1.407 227 L HN 0.432 nan 8.230 nan 0.000 0.566 228 T N -4.398 110.118 114.554 -0.064 0.000 2.910 228 T HA 0.779 5.129 4.350 -0.000 0.000 0.287 228 T C 0.876 175.606 174.700 0.049 0.000 1.050 228 T CA 0.096 62.140 62.100 -0.093 0.000 1.011 228 T CB 2.502 71.207 68.868 -0.273 0.000 1.195 228 T HN 0.248 nan 8.240 nan 0.000 0.540 229 G N 1.301 110.173 108.800 0.120 0.000 2.634 229 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.318 229 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.318 229 G C 0.526 175.458 174.900 0.053 0.000 1.207 229 G CA 0.833 45.995 45.100 0.102 0.000 0.987 229 G HN 0.811 nan 8.290 nan 0.000 0.547 230 D N 0.590 120.996 120.400 0.009 0.000 2.363 230 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 230 D C 1.528 177.653 176.300 -0.292 0.000 0.994 230 D CA 0.691 54.615 54.000 -0.127 0.000 0.890 230 D CB -0.149 40.543 40.800 -0.180 0.000 0.906 230 D HN 0.566 nan 8.370 nan 0.000 0.530 231 H N -0.872 118.203 119.070 0.009 0.000 2.512 231 H HA 0.447 5.003 4.556 -0.000 0.000 0.276 231 H C 0.234 175.513 175.328 -0.082 0.000 1.126 231 H CA -0.294 55.748 56.048 -0.010 0.000 1.060 231 H CB 0.345 30.098 29.762 -0.014 0.000 1.646 231 H HN -0.024 nan 8.280 nan 0.000 0.571 232 A N 1.448 124.264 122.820 -0.006 0.000 2.386 232 A HA 0.314 4.634 4.320 -0.000 0.000 0.248 232 A C 0.592 178.036 177.584 -0.233 0.000 1.082 232 A CA -0.398 51.590 52.037 -0.082 0.000 0.789 232 A CB 0.335 19.351 19.000 0.028 0.000 1.025 232 A HN 0.346 nan 8.150 nan 0.000 0.490 233 L N 1.334 122.240 121.223 -0.530 0.000 2.439 233 L HA 0.363 4.703 4.340 -0.000 0.000 0.269 233 L C 0.970 177.611 176.870 -0.382 0.000 1.179 233 L CA -0.078 54.211 54.840 -0.918 0.000 0.828 233 L CB 0.563 41.477 42.059 -1.909 0.000 1.106 233 L HN 0.896 nan 8.230 nan 0.000 0.467 234 T N -0.306 114.213 114.554 -0.058 0.000 2.908 234 T HA 0.888 5.238 4.350 -0.000 0.000 0.290 234 T C -0.540 174.379 174.700 0.364 0.000 1.034 234 T CA -0.664 61.549 62.100 0.189 0.000 1.010 234 T CB 2.356 71.326 68.868 0.171 0.000 1.068 234 T HN 0.869 nan 8.240 nan 0.000 0.481 235 A N 0.666 123.605 122.820 0.199 0.000 2.586 235 A HA 0.913 5.233 4.320 -0.000 0.000 0.291 235 A C -1.057 176.526 177.584 -0.002 0.000 1.062 235 A CA -0.699 51.421 52.037 0.138 0.000 0.666 235 A CB 0.818 19.907 19.000 0.148 0.000 1.281 235 A HN 1.705 nan 8.150 nan 0.000 0.421 236 A N -0.022 122.818 122.820 0.034 0.000 2.354 236 A HA 0.741 5.061 4.320 -0.000 0.000 0.321 236 A C -0.230 177.378 177.584 0.040 0.000 1.125 236 A CA -0.523 51.527 52.037 0.021 0.000 0.799 236 A CB 0.930 19.956 19.000 0.043 0.000 1.293 236 A HN 1.692 nan 8.150 nan 0.000 0.452 237 V N 1.252 121.192 119.914 0.042 0.000 2.694 237 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 237 V C 1.630 177.763 176.094 0.065 0.000 1.054 237 V CA 2.052 64.397 62.300 0.076 0.000 1.161 237 V CB 0.234 32.100 31.823 0.072 0.000 0.916 237 V HN 2.081 nan 8.190 nan 0.000 0.490 238 G N 3.305 112.140 108.800 0.059 0.000 2.234 238 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.235 238 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.235 238 G C 0.093 175.007 174.900 0.024 0.000 0.997 238 G CA 0.106 45.223 45.100 0.029 0.000 0.623 238 G HN 0.672 nan 8.290 nan 0.000 0.514 239 E N 0.725 120.955 120.200 0.050 0.000 2.354 239 E HA 0.486 4.836 4.350 -0.000 0.000 0.269 239 E C 0.154 176.739 176.600 -0.024 0.000 1.036 239 E CA -0.369 56.056 56.400 0.042 0.000 0.876 239 E CB 0.583 30.335 29.700 0.088 0.000 1.009 239 E HN 0.300 nan 8.360 nan 0.000 0.416 240 R N 1.189 121.649 120.500 -0.066 0.000 2.229 240 R HA 0.318 4.658 4.340 -0.000 0.000 0.328 240 R C -0.811 175.303 176.300 -0.311 0.000 1.009 240 R CA -0.352 55.587 56.100 -0.268 0.000 0.864 240 R CB 1.046 31.250 30.300 -0.159 0.000 1.085 240 R HN 0.179 nan 8.270 nan 0.000 0.453 241 V N 4.496 124.155 119.914 -0.424 0.000 2.495 241 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 241 V C -0.872 175.018 176.094 -0.339 0.000 1.031 241 V CA -0.963 61.200 62.300 -0.229 0.000 0.871 241 V CB 1.825 33.676 31.823 0.046 0.000 0.988 241 V HN 0.511 nan 8.190 nan 0.000 0.432 242 L N 5.947 126.997 121.223 -0.288 0.000 2.296 242 L HA 0.722 5.062 4.340 -0.000 0.000 0.286 242 L C -0.621 176.210 176.870 -0.066 0.000 1.023 242 L CA 0.050 54.764 54.840 -0.210 0.000 0.812 242 L CB 1.729 43.502 42.059 -0.476 0.000 1.223 242 L HN 0.456 nan 8.230 nan 0.000 0.421 243 V N 6.079 126.045 119.914 0.087 0.000 2.378 243 V HA 0.399 4.519 4.120 -0.000 0.000 0.288 243 V C -0.299 175.916 176.094 0.201 0.000 1.016 243 V CA -0.714 61.669 62.300 0.139 0.000 0.840 243 V CB 1.649 33.553 31.823 0.136 0.000 0.994 243 V HN 0.517 nan 8.190 nan 0.000 0.431 244 V N 4.872 124.898 119.914 0.187 0.000 2.406 244 V HA 0.352 4.472 4.120 -0.000 0.000 0.272 244 V C -0.218 176.083 176.094 0.345 0.000 1.043 244 V CA -0.357 62.099 62.300 0.259 0.000 0.915 244 V CB 0.945 32.888 31.823 0.199 0.000 0.988 244 V HN 0.930 nan 8.190 nan 0.000 0.466 245 H N 3.363 122.583 119.070 0.249 0.000 2.589 245 H HA 0.636 5.192 4.556 -0.000 0.000 0.335 245 H C -0.096 175.343 175.328 0.184 0.000 1.019 245 H CA -0.267 55.895 56.048 0.191 0.000 1.213 245 H CB 1.341 31.258 29.762 0.259 0.000 1.472 245 H HN 0.777 nan 8.280 nan 0.000 0.508 246 S N 4.543 120.464 115.700 0.367 0.000 2.600 246 S HA 0.460 4.929 4.470 -0.000 0.000 0.300 246 S C -0.941 173.796 174.600 0.227 0.000 1.087 246 S CA -0.944 57.426 58.200 0.284 0.000 0.965 246 S CB 2.458 65.808 63.200 0.250 0.000 1.089 246 S HN 0.645 nan 8.310 nan 0.000 0.496 247 Q N 0.341 120.231 119.800 0.149 0.000 2.406 247 Q HA 0.456 4.796 4.340 -0.000 0.000 0.244 247 Q C 0.040 176.070 176.000 0.051 0.000 0.884 247 Q CA -0.302 55.558 55.803 0.095 0.000 0.813 247 Q CB 1.547 30.353 28.738 0.113 0.000 1.368 247 Q HN 0.969 nan 8.270 nan 0.000 0.439 248 A N 2.995 125.819 122.820 0.006 0.000 2.119 248 A HA -0.060 4.259 4.320 -0.000 0.000 0.216 248 A C 1.192 178.743 177.584 -0.056 0.000 1.152 248 A CA 1.735 53.752 52.037 -0.032 0.000 0.708 248 A CB 0.101 19.049 19.000 -0.086 0.000 0.805 248 A HN 0.627 nan 8.150 nan 0.000 0.460 249 N N -1.848 116.840 118.700 -0.020 0.000 2.166 249 N HA 0.111 4.851 4.740 -0.000 0.000 0.222 249 N C 0.157 175.687 175.510 0.033 0.000 1.282 249 N CA -0.068 52.978 53.050 -0.007 0.000 0.890 249 N CB 0.501 38.987 38.487 -0.003 0.000 1.114 249 N HN 0.330 nan 8.380 nan 0.000 0.494 250 R N 0.151 120.676 120.500 0.041 0.000 2.707 250 R HA 0.264 4.604 4.340 -0.000 0.000 0.272 250 R C -1.462 174.860 176.300 0.038 0.000 1.011 250 R CA -0.615 55.514 56.100 0.048 0.000 0.893 250 R CB 0.963 31.301 30.300 0.065 0.000 1.233 250 R HN 0.033 nan 8.270 nan 0.000 0.464 251 D N 1.236 121.654 120.400 0.030 0.000 2.423 251 D HA 0.122 4.762 4.640 -0.000 0.000 0.238 251 D C -0.234 176.066 176.300 0.000 0.000 1.142 251 D CA 0.753 54.763 54.000 0.017 0.000 0.884 251 D CB 1.537 42.344 40.800 0.012 0.000 1.199 251 D HN 0.421 nan 8.370 nan 0.000 0.438 252 T N -0.145 114.394 114.554 -0.025 0.000 2.883 252 T HA 0.577 4.927 4.350 -0.000 0.000 0.301 252 T C -1.416 173.193 174.700 -0.151 0.000 1.158 252 T CA -1.012 61.047 62.100 -0.068 0.000 1.007 252 T CB 1.036 69.879 68.868 -0.041 0.000 1.186 252 T HN 0.517 nan 8.240 nan 0.000 0.499 253 R N 2.310 122.685 120.500 -0.208 0.000 2.629 253 R HA 0.407 4.747 4.340 -0.000 0.000 0.275 253 R C -3.199 172.820 176.300 -0.468 0.000 1.719 253 R CA -1.827 54.090 56.100 -0.305 0.000 1.472 253 R CB 0.718 30.915 30.300 -0.172 0.000 1.237 253 R HN 0.321 nan 8.270 nan 0.000 0.589 254 P HA -0.018 nan 4.420 nan 0.000 0.267 254 P C -1.045 175.629 177.300 -1.043 0.000 1.200 254 P CA 0.224 62.768 63.100 -0.928 0.000 0.772 254 P CB 0.383 31.552 31.700 -0.884 0.000 0.855 255 H N 1.391 120.002 119.070 -0.765 0.000 3.099 255 H HA 0.461 5.017 4.556 -0.000 0.000 0.342 255 H C -1.764 173.469 175.328 -0.159 0.000 1.054 255 H CA -0.827 54.950 56.048 -0.453 0.000 1.328 255 H CB 0.635 30.285 29.762 -0.187 0.000 1.876 255 H HN 0.171 nan 8.280 nan 0.000 0.495 256 L N 6.907 127.853 121.223 -0.461 0.000 2.282 256 L HA 0.390 4.730 4.340 -0.000 0.000 0.287 256 L C -0.732 176.037 176.870 -0.168 0.000 1.075 256 L CA -0.156 54.639 54.840 -0.074 0.000 0.839 256 L CB -0.169 41.835 42.059 -0.092 0.000 1.219 256 L HN 0.649 nan 8.230 nan 0.000 0.434 257 I N 6.614 127.304 120.570 0.201 0.000 2.671 257 I HA 0.152 4.322 4.170 -0.000 0.000 0.285 257 I C 1.432 177.677 176.117 0.212 0.000 1.148 257 I CA 1.043 62.511 61.300 0.280 0.000 1.386 257 I CB -0.251 37.938 38.000 0.315 0.000 1.406 257 I HN 0.931 nan 8.210 nan 0.000 0.540 258 G N 4.132 113.006 108.800 0.122 0.000 2.176 258 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.232 258 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.232 258 G C 0.262 175.298 174.900 0.226 0.000 0.986 258 G CA -0.232 44.944 45.100 0.126 0.000 0.643 258 G HN 0.987 nan 8.290 nan 0.000 0.522 259 G N -1.430 107.337 108.800 -0.055 0.000 3.166 259 G HA2 0.787 4.747 3.960 -0.000 0.000 0.267 259 G HA3 0.787 4.747 3.960 -0.000 0.000 0.267 259 G C -0.981 173.450 174.900 -0.781 0.000 1.256 259 G CA -0.146 44.726 45.100 -0.381 0.000 0.859 259 G HN 0.618 nan 8.290 nan 0.000 0.590 260 H N -2.459 116.188 119.070 -0.704 0.000 2.933 260 H HA 0.568 5.124 4.556 -0.000 0.000 0.310 260 H C -0.022 175.171 175.328 -0.225 0.000 1.351 260 H CA -0.130 55.758 56.048 -0.266 0.000 1.137 260 H CB 1.668 31.406 29.762 -0.041 0.000 1.853 260 H HN 0.792 nan 8.280 nan 0.000 0.539 261 G N 0.316 109.198 108.800 0.135 0.000 2.741 261 G HA2 0.133 4.093 3.960 -0.000 0.000 0.336 261 G HA3 0.133 4.093 3.960 -0.000 0.000 0.336 261 G C -0.169 174.678 174.900 -0.088 0.000 1.022 261 G CA -0.393 44.641 45.100 -0.109 0.000 1.193 261 G HN 0.559 nan 8.290 nan 0.000 0.455 262 D N 1.116 121.536 120.400 0.033 0.000 2.116 262 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 262 D C -0.132 175.788 176.300 -0.634 0.000 0.998 262 D CA 1.631 55.485 54.000 -0.243 0.000 0.836 262 D CB 0.107 40.808 40.800 -0.165 0.000 0.951 262 D HN 0.470 nan 8.370 nan 0.000 0.449 263 Y N -0.757 119.470 120.300 -0.122 0.000 2.346 263 Y HA 0.452 5.002 4.550 -0.000 0.000 0.332 263 Y C -0.330 175.284 175.900 -0.476 0.000 0.985 263 Y CA -0.814 57.057 58.100 -0.381 0.000 1.112 263 Y CB 2.187 40.369 38.460 -0.463 0.000 1.170 263 Y HN -0.397 nan 8.280 nan 0.000 0.447 264 V N 2.773 122.366 119.914 -0.534 0.000 2.588 264 V HA 0.339 4.459 4.120 -0.000 0.000 0.304 264 V C -1.105 174.674 176.094 -0.525 0.000 1.042 264 V CA -1.111 60.859 62.300 -0.549 0.000 0.877 264 V CB 2.266 33.634 31.823 -0.759 0.000 0.996 264 V HN 0.763 nan 8.190 nan 0.000 0.425 265 W N 3.474 124.710 121.300 -0.106 0.000 2.374 265 W HA 0.418 5.078 4.660 -0.000 0.000 0.302 265 W C 0.956 177.426 176.519 -0.082 0.000 0.942 265 W CA -0.388 56.930 57.345 -0.045 0.000 1.666 265 W CB 1.338 30.816 29.460 0.030 0.000 1.593 265 W HN 0.846 nan 8.180 nan 0.000 0.412 266 A N 1.663 124.515 122.820 0.053 0.000 1.917 266 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 266 A C 1.856 179.511 177.584 0.119 0.000 1.182 266 A CA 2.610 54.714 52.037 0.113 0.000 0.633 266 A CB -0.597 18.486 19.000 0.138 0.000 0.819 266 A HN 0.394 nan 8.150 nan 0.000 0.448 267 T N -4.152 110.447 114.554 0.075 0.000 3.206 267 T HA 0.436 4.786 4.350 -0.000 0.000 0.253 267 T C 1.203 175.858 174.700 -0.077 0.000 1.042 267 T CA 0.867 62.977 62.100 0.017 0.000 0.931 267 T CB -0.107 68.767 68.868 0.010 0.000 1.029 267 T HN 1.668 nan 8.240 nan 0.000 0.564 268 G N 2.104 110.868 108.800 -0.059 0.000 2.233 268 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.270 268 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.270 268 G C -0.064 174.459 174.900 -0.628 0.000 1.011 268 G CA -0.006 44.921 45.100 -0.287 0.000 0.762 268 G HN 0.543 nan 8.290 nan 0.000 0.511 269 K N 0.142 120.318 120.400 -0.374 0.000 2.334 269 K HA 0.463 4.783 4.320 -0.000 0.000 0.265 269 K C 0.867 177.332 176.600 -0.226 0.000 1.039 269 K CA -1.224 54.819 56.287 -0.406 0.000 0.920 269 K CB 0.450 32.835 32.500 -0.191 0.000 1.160 269 K HN 0.009 nan 8.250 nan 0.000 0.451 270 F N 1.208 121.009 119.950 -0.248 0.000 2.236 270 F HA -0.137 4.390 4.527 -0.000 0.000 0.302 270 F C 1.985 177.775 175.800 -0.017 0.000 1.073 270 F CA 1.064 58.866 58.000 -0.330 0.000 1.336 270 F CB -0.431 38.330 39.000 -0.399 0.000 1.040 270 F HN 0.421 nan 8.300 nan 0.000 0.507 271 R N 0.110 120.717 120.500 0.178 0.000 2.193 271 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 271 R C 0.248 176.657 176.300 0.182 0.000 1.110 271 R CA 0.619 56.813 56.100 0.156 0.000 0.988 271 R CB -0.453 29.911 30.300 0.107 0.000 0.871 271 R HN 0.246 nan 8.270 nan 0.000 0.458 272 N N 2.043 120.879 118.700 0.226 0.000 2.514 272 N HA 0.129 4.869 4.740 -0.000 0.000 0.277 272 N C -2.442 173.257 175.510 0.316 0.000 1.126 272 N CA -1.286 51.897 53.050 0.222 0.000 0.978 272 N CB 0.893 39.492 38.487 0.186 0.000 1.106 272 N HN 0.022 nan 8.380 nan 0.000 0.461 273 P HA 0.104 nan 4.420 nan 0.000 0.268 273 P C -2.477 174.787 177.300 -0.060 0.000 1.204 273 P CA -0.750 62.415 63.100 0.109 0.000 0.768 273 P CB 0.036 31.761 31.700 0.042 0.000 0.842 274 P HA 0.134 nan 4.420 nan 0.000 0.272 274 P C -0.388 176.674 177.300 -0.397 0.000 1.230 274 P CA 0.062 62.670 63.100 -0.819 0.000 0.788 274 P CB 0.779 31.580 31.700 -1.500 0.000 0.949 275 D N 0.843 121.014 120.400 -0.381 0.000 2.283 275 D HA 0.342 4.981 4.640 -0.000 0.000 0.248 275 D C 0.258 176.405 176.300 -0.254 0.000 1.072 275 D CA -0.050 53.812 54.000 -0.230 0.000 0.929 275 D CB 0.909 41.606 40.800 -0.171 0.000 1.182 275 D HN 0.238 nan 8.370 nan 0.000 0.433 276 L N 0.913 122.018 121.223 -0.197 0.000 2.334 276 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 276 L C 0.315 177.074 176.870 -0.185 0.000 1.020 276 L CA -0.867 53.824 54.840 -0.248 0.000 0.812 276 L CB 1.036 42.963 42.059 -0.220 0.000 1.264 276 L HN 0.282 nan 8.230 nan 0.000 0.439 277 D N 0.553 120.825 120.400 -0.213 0.000 2.737 277 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 277 D C -0.024 176.281 176.300 0.008 0.000 1.155 277 D CA 0.803 54.727 54.000 -0.126 0.000 0.667 277 D CB -0.688 40.026 40.800 -0.144 0.000 1.060 277 D HN 0.491 nan 8.370 nan 0.000 0.427 278 Q N 0.190 120.008 119.800 0.030 0.000 2.364 278 Q HA 0.073 4.413 4.340 -0.000 0.000 0.267 278 Q C 1.796 177.994 176.000 0.329 0.000 0.999 278 Q CA 0.359 56.269 55.803 0.179 0.000 0.886 278 Q CB 0.824 29.684 28.738 0.203 0.000 1.243 278 Q HN 0.610 nan 8.270 nan 0.000 0.415 279 E N 0.641 121.018 120.200 0.294 0.000 2.127 279 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 279 E C -0.276 176.462 176.600 0.230 0.000 0.964 279 E CA 0.500 57.041 56.400 0.236 0.000 0.832 279 E CB 0.487 30.303 29.700 0.192 0.000 0.790 279 E HN 0.390 nan 8.360 nan 0.000 0.465 280 T N 0.549 115.226 114.554 0.205 0.000 2.956 280 T HA 0.460 4.810 4.350 -0.000 0.000 0.312 280 T C -1.890 172.888 174.700 0.129 0.000 1.151 280 T CA -0.805 61.269 62.100 -0.044 0.000 1.024 280 T CB 1.279 70.062 68.868 -0.142 0.000 1.140 280 T HN 0.394 nan 8.240 nan 0.000 0.473 281 W N 2.059 123.356 121.300 -0.006 0.000 3.033 281 W HA 0.809 5.469 4.660 -0.000 0.000 0.336 281 W C -1.758 174.745 176.519 -0.028 0.000 1.173 281 W CA -1.309 56.028 57.345 -0.013 0.000 1.185 281 W CB 0.937 30.395 29.460 -0.003 0.000 1.425 281 W HN 0.463 nan 8.180 nan 0.000 0.536 282 L N 4.244 125.556 121.223 0.147 0.000 2.276 282 L HA 0.535 4.875 4.340 -0.000 0.000 0.286 282 L C -0.807 176.129 176.870 0.110 0.000 1.061 282 L CA -0.832 54.040 54.840 0.053 0.000 0.807 282 L CB 0.784 42.869 42.059 0.043 0.000 1.177 282 L HN 0.693 nan 8.230 nan 0.000 0.429 283 I N 7.432 128.031 120.570 0.049 0.000 2.359 283 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 283 I C -2.121 174.022 176.117 0.044 0.000 1.018 283 I CA -1.910 59.435 61.300 0.074 0.000 1.173 283 I CB 1.786 39.813 38.000 0.047 0.000 1.326 283 I HN 0.421 nan 8.210 nan 0.000 0.462 284 P HA 0.041 nan 4.420 nan 0.000 0.269 284 P C 0.339 177.673 177.300 0.057 0.000 1.209 284 P CA -0.133 62.995 63.100 0.048 0.000 0.776 284 P CB 0.548 32.277 31.700 0.048 0.000 0.876 285 G N 1.087 109.918 108.800 0.051 0.000 2.432 285 G HA2 0.332 4.291 3.960 -0.000 0.000 0.239 285 G HA3 0.332 4.291 3.960 -0.000 0.000 0.239 285 G C 0.910 175.857 174.900 0.080 0.000 1.291 285 G CA 0.210 45.344 45.100 0.056 0.000 0.863 285 G HN 0.893 nan 8.290 nan 0.000 0.560 286 G N 0.551 109.407 108.800 0.094 0.000 2.136 286 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.242 286 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.242 286 G C 0.314 175.350 174.900 0.228 0.000 0.989 286 G CA 0.659 45.868 45.100 0.182 0.000 0.682 286 G HN 1.278 nan 8.290 nan 0.000 0.522 287 T N -0.788 113.848 114.554 0.138 0.000 2.883 287 T HA 0.845 5.194 4.350 -0.000 0.000 0.296 287 T C -0.223 174.529 174.700 0.086 0.000 1.117 287 T CA 0.125 62.292 62.100 0.112 0.000 1.006 287 T CB 2.224 71.135 68.868 0.072 0.000 1.191 287 T HN 1.559 nan 8.240 nan 0.000 0.508 288 A N 0.489 123.334 122.820 0.041 0.000 2.365 288 A HA 0.934 5.254 4.320 -0.000 0.000 0.318 288 A C 0.056 177.664 177.584 0.041 0.000 1.091 288 A CA -0.599 51.477 52.037 0.065 0.000 0.763 288 A CB 1.427 20.438 19.000 0.017 0.000 1.248 288 A HN 1.117 nan 8.150 nan 0.000 0.442 289 G N -0.503 108.383 108.800 0.144 0.000 2.600 289 G HA2 0.808 4.768 3.960 -0.000 0.000 0.303 289 G HA3 0.808 4.768 3.960 -0.000 0.000 0.303 289 G C -0.726 174.308 174.900 0.224 0.000 1.253 289 G CA -0.125 45.075 45.100 0.166 0.000 0.974 289 G HN 1.739 nan 8.290 nan 0.000 0.483 290 A N -0.773 122.200 122.820 0.255 0.000 2.398 290 A HA 0.884 5.204 4.320 -0.000 0.000 0.301 290 A C -0.347 177.445 177.584 0.346 0.000 1.041 290 A CA -0.053 52.185 52.037 0.336 0.000 0.711 290 A CB 1.528 20.763 19.000 0.390 0.000 1.240 290 A HN 2.027 nan 8.150 nan 0.000 0.420 291 A N 1.512 124.494 122.820 0.270 0.000 2.371 291 A HA 0.790 5.110 4.320 -0.000 0.000 0.311 291 A C -1.345 176.409 177.584 0.284 0.000 1.068 291 A CA -0.405 51.696 52.037 0.106 0.000 0.744 291 A CB 0.846 19.789 19.000 -0.096 0.000 1.239 291 A HN 1.392 nan 8.150 nan 0.000 0.435 292 F N 2.424 122.464 119.950 0.150 0.000 2.444 292 F HA 0.692 5.219 4.527 -0.000 0.000 0.342 292 F C -1.193 174.714 175.800 0.180 0.000 1.121 292 F CA -0.637 57.493 58.000 0.217 0.000 0.997 292 F CB 1.315 40.530 39.000 0.359 0.000 1.130 292 F HN 0.600 nan 8.300 nan 0.000 0.454 293 Y N 3.323 123.519 120.300 -0.174 0.000 2.504 293 Y HA 0.514 5.064 4.550 -0.000 0.000 0.344 293 Y C -1.175 174.474 175.900 -0.419 0.000 1.023 293 Y CA -0.909 57.045 58.100 -0.243 0.000 1.020 293 Y CB 2.135 40.344 38.460 -0.418 0.000 1.282 293 Y HN 0.521 nan 8.280 nan 0.000 0.454 294 T N 6.796 120.697 114.554 -1.088 0.000 2.809 294 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 294 T C -0.905 173.098 174.700 -1.160 0.000 1.015 294 T CA -0.331 61.288 62.100 -0.802 0.000 0.954 294 T CB -0.224 68.448 68.868 -0.327 0.000 0.950 294 T HN 0.330 nan 8.240 nan 0.000 0.450 295 F N 2.530 122.123 119.950 -0.594 0.000 2.538 295 F HA 0.258 4.785 4.527 -0.000 0.000 0.371 295 F C 1.818 177.504 175.800 -0.191 0.000 1.087 295 F CA -0.301 57.476 58.000 -0.371 0.000 1.250 295 F CB 0.691 39.535 39.000 -0.261 0.000 1.110 295 F HN 0.456 nan 8.300 nan 0.000 0.570 296 R N 1.066 121.644 120.500 0.131 0.000 2.404 296 R HA 0.217 4.557 4.340 -0.000 0.000 0.237 296 R C -0.393 176.011 176.300 0.174 0.000 0.907 296 R CA 0.001 56.170 56.100 0.115 0.000 1.063 296 R CB 0.567 30.918 30.300 0.086 0.000 1.134 296 R HN 0.638 nan 8.270 nan 0.000 0.529 297 Q N 0.699 120.663 119.800 0.273 0.000 2.340 297 Q HA 0.344 4.684 4.340 -0.000 0.000 0.276 297 Q C -2.759 173.415 176.000 0.292 0.000 1.048 297 Q CA -2.130 53.821 55.803 0.247 0.000 0.832 297 Q CB 3.252 32.134 28.738 0.240 0.000 1.373 297 Q HN -0.098 nan 8.270 nan 0.000 0.409 298 P HA 0.450 nan 4.420 nan 0.000 0.274 298 P C -0.047 177.343 177.300 0.150 0.000 1.246 298 P CA 0.338 63.524 63.100 0.143 0.000 0.795 298 P CB 1.117 32.864 31.700 0.078 0.000 1.006 299 G N -0.903 107.971 108.800 0.123 0.000 2.346 299 G HA2 0.108 4.068 3.960 -0.000 0.000 0.294 299 G HA3 0.108 4.068 3.960 -0.000 0.000 0.294 299 G C -1.778 173.171 174.900 0.082 0.000 1.294 299 G CA -0.667 44.459 45.100 0.045 0.000 0.962 299 G HN 0.426 nan 8.290 nan 0.000 0.508 300 V N 0.999 120.900 119.914 -0.022 0.000 2.370 300 V HA 0.605 4.725 4.120 -0.000 0.000 0.283 300 V C -0.847 175.243 176.094 -0.006 0.000 1.023 300 V CA -0.519 61.795 62.300 0.024 0.000 0.857 300 V CB 0.809 32.574 31.823 -0.096 0.000 0.985 300 V HN 0.571 nan 8.190 nan 0.000 0.443 301 Y N 2.668 123.030 120.300 0.103 0.000 2.360 301 Y HA 0.723 5.273 4.550 -0.000 0.000 0.337 301 Y C 0.530 176.606 175.900 0.292 0.000 1.039 301 Y CA -0.662 57.559 58.100 0.201 0.000 1.109 301 Y CB 1.736 40.369 38.460 0.289 0.000 1.201 301 Y HN 0.690 nan 8.280 nan 0.000 0.458 302 A N 2.846 125.919 122.820 0.422 0.000 2.303 302 A HA 0.561 4.881 4.320 -0.000 0.000 0.317 302 A C -1.917 175.983 177.584 0.526 0.000 1.149 302 A CA -0.496 51.831 52.037 0.482 0.000 0.822 302 A CB 0.333 19.576 19.000 0.404 0.000 1.131 302 A HN 0.702 nan 8.150 nan 0.000 0.493 303 Y N 2.365 122.881 120.300 0.361 0.000 2.326 303 Y HA 0.514 5.064 4.550 -0.000 0.000 0.331 303 Y C -0.405 175.685 175.900 0.318 0.000 0.962 303 Y CA -0.711 57.579 58.100 0.317 0.000 1.167 303 Y CB 1.614 40.259 38.460 0.308 0.000 1.148 303 Y HN 0.854 nan 8.280 nan 0.000 0.463 304 V N 3.068 122.944 119.914 -0.063 0.000 3.130 304 V HA 0.575 4.694 4.120 -0.000 0.000 0.310 304 V C -0.971 175.042 176.094 -0.135 0.000 1.158 304 V CA -1.200 61.053 62.300 -0.077 0.000 1.029 304 V CB 1.986 33.680 31.823 -0.215 0.000 1.057 304 V HN 0.815 nan 8.190 nan 0.000 0.436 305 N N 1.428 120.072 118.700 -0.092 0.000 2.470 305 N HA 0.116 4.855 4.740 -0.000 0.000 0.268 305 N C 0.266 175.687 175.510 -0.149 0.000 1.136 305 N CA 0.060 53.053 53.050 -0.094 0.000 0.961 305 N CB 0.460 38.889 38.487 -0.097 0.000 1.067 305 N HN 0.984 nan 8.380 nan 0.000 0.468 306 H N 3.213 122.168 119.070 -0.192 0.000 2.669 306 H HA 0.042 4.598 4.556 -0.000 0.000 0.297 306 H C -0.531 174.721 175.328 -0.127 0.000 1.071 306 H CA 0.087 56.033 56.048 -0.170 0.000 1.182 306 H CB -0.267 29.366 29.762 -0.216 0.000 1.343 306 H HN 0.601 nan 8.280 nan 0.000 0.582 307 N N 0.882 119.522 118.700 -0.100 0.000 2.678 307 N HA 0.073 4.813 4.740 -0.000 0.000 0.231 307 N C 1.196 176.623 175.510 -0.137 0.000 1.038 307 N CA -0.319 52.686 53.050 -0.076 0.000 0.932 307 N CB 0.375 38.823 38.487 -0.066 0.000 1.176 307 N HN 0.192 nan 8.380 nan 0.000 0.511 308 L N 2.540 123.665 121.223 -0.163 0.000 2.137 308 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 308 L C 1.755 178.633 176.870 0.013 0.000 1.085 308 L CA 1.250 56.045 54.840 -0.075 0.000 0.760 308 L CB -0.443 41.594 42.059 -0.037 0.000 0.893 308 L HN 0.688 nan 8.230 nan 0.000 0.434 309 I N -0.291 120.264 120.570 -0.025 0.000 2.142 309 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 309 I C 2.487 178.564 176.117 -0.066 0.000 1.078 309 I CA 1.412 62.699 61.300 -0.023 0.000 1.343 309 I CB -0.332 37.648 38.000 -0.034 0.000 1.046 309 I HN 0.256 nan 8.210 nan 0.000 0.405 310 E N 0.758 120.895 120.200 -0.104 0.000 2.160 310 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 310 E C 2.245 178.704 176.600 -0.235 0.000 0.991 310 E CA 1.302 57.611 56.400 -0.150 0.000 0.810 310 E CB -0.123 29.494 29.700 -0.138 0.000 0.742 310 E HN 0.547 nan 8.360 nan 0.000 0.466 311 A N 0.372 123.016 122.820 -0.293 0.000 1.855 311 A HA -0.053 4.267 4.320 -0.000 0.000 0.213 311 A C 1.606 178.848 177.584 -0.570 0.000 1.195 311 A CA 0.812 52.537 52.037 -0.521 0.000 0.610 311 A CB -0.391 18.195 19.000 -0.691 0.000 0.837 311 A HN 0.166 nan 8.150 nan 0.000 0.444 312 F N -0.359 119.502 119.950 -0.148 0.000 2.776 312 F HA 0.194 4.720 4.527 -0.000 0.000 0.300 312 F C 2.118 177.856 175.800 -0.103 0.000 1.116 312 F CA 0.570 58.502 58.000 -0.114 0.000 1.375 312 F CB 0.423 39.366 39.000 -0.095 0.000 1.109 312 F HN 0.164 nan 8.300 nan 0.000 0.585 313 E N -0.526 119.677 120.200 0.006 0.000 2.357 313 E HA 0.242 4.592 4.350 -0.000 0.000 0.202 313 E C 2.080 178.628 176.600 -0.088 0.000 0.855 313 E CA 0.435 56.819 56.400 -0.027 0.000 1.048 313 E CB -0.161 29.523 29.700 -0.027 0.000 1.037 313 E HN 0.284 nan 8.360 nan 0.000 0.499 314 L N -0.275 120.872 121.223 -0.127 0.000 2.509 314 L HA 0.230 4.570 4.340 -0.000 0.000 0.222 314 L C 1.310 178.087 176.870 -0.156 0.000 1.123 314 L CA 0.788 55.532 54.840 -0.159 0.000 0.856 314 L CB 0.116 42.079 42.059 -0.159 0.000 0.985 314 L HN 0.321 nan 8.230 nan 0.000 0.456 315 G N -0.204 108.477 108.800 -0.200 0.000 2.192 315 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.193 315 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.193 315 G C 0.483 175.112 174.900 -0.451 0.000 0.999 315 G CA -0.137 44.818 45.100 -0.243 0.000 0.659 315 G HN 0.342 nan 8.290 nan 0.000 0.503 316 A N 0.211 122.693 122.820 -0.563 0.000 3.048 316 A HA 0.825 5.145 4.320 -0.000 0.000 0.264 316 A C 0.780 177.692 177.584 -1.119 0.000 1.796 316 A CA 1.406 52.839 52.037 -1.006 0.000 1.445 316 A CB -0.853 17.756 19.000 -0.652 0.000 1.074 316 A HN 2.128 nan 8.150 nan 0.000 0.621 317 A N 0.058 122.304 122.820 -0.957 0.000 2.566 317 A HA 0.805 5.125 4.320 -0.000 0.000 0.297 317 A C -0.082 177.422 177.584 -0.133 0.000 1.059 317 A CA 0.085 51.852 52.037 -0.449 0.000 0.691 317 A CB 0.995 19.672 19.000 -0.538 0.000 1.282 317 A HN 1.486 nan 8.150 nan 0.000 0.401 318 G N -0.141 108.775 108.800 0.194 0.000 2.798 318 G HA2 0.699 4.659 3.960 -0.000 0.000 0.286 318 G HA3 0.699 4.659 3.960 -0.000 0.000 0.286 318 G C -1.268 173.748 174.900 0.194 0.000 1.389 318 G CA -0.529 44.643 45.100 0.120 0.000 0.894 318 G HN 0.839 nan 8.290 nan 0.000 0.488 319 H N -1.387 117.727 119.070 0.073 0.000 2.679 319 H HA 0.555 5.111 4.556 -0.000 0.000 0.367 319 H C -1.551 173.778 175.328 0.002 0.000 1.162 319 H CA -0.572 55.539 56.048 0.105 0.000 1.181 319 H CB 2.847 32.662 29.762 0.087 0.000 1.693 319 H HN 0.248 nan 8.280 nan 0.000 0.538 320 F N 2.095 122.171 119.950 0.210 0.000 2.496 320 F HA 0.262 4.789 4.527 -0.000 0.000 0.341 320 F C -0.504 175.319 175.800 0.037 0.000 1.134 320 F CA -0.923 57.120 58.000 0.073 0.000 0.968 320 F CB 1.181 40.256 39.000 0.124 0.000 1.205 320 F HN 0.213 nan 8.300 nan 0.000 0.436 321 K N 5.168 125.681 120.400 0.189 0.000 2.264 321 K HA 0.484 4.804 4.320 -0.000 0.000 0.277 321 K C -0.928 175.700 176.600 0.047 0.000 1.067 321 K CA -0.481 55.870 56.287 0.107 0.000 0.900 321 K CB 1.916 34.456 32.500 0.068 0.000 1.124 321 K HN 0.266 nan 8.250 nan 0.000 0.469 322 V N 3.039 122.946 119.914 -0.012 0.000 2.398 322 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 322 V C 0.568 176.649 176.094 -0.022 0.000 1.026 322 V CA -0.753 61.465 62.300 -0.137 0.000 0.868 322 V CB 1.398 32.976 31.823 -0.408 0.000 0.982 322 V HN 0.828 nan 8.190 nan 0.000 0.443 323 T N 2.033 116.581 114.554 -0.010 0.000 2.943 323 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 323 T C 0.627 175.342 174.700 0.025 0.000 1.015 323 T CA -0.098 62.013 62.100 0.019 0.000 1.042 323 T CB 1.687 70.570 68.868 0.026 0.000 1.055 323 T HN 0.862 nan 8.240 nan 0.000 0.500 324 G N 0.000 108.820 108.800 0.033 0.000 5.446 324 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 324 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 324 G CA 0.000 45.123 45.100 0.038 0.000 0.502 324 G HN 0.000 nan 8.290 nan 0.000 0.925