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 3e9m_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKIRYGIXST AQIVPRFVAG LRESAQAEVR GIASRRLENA QKXAKELAIP DATA SEQUENCE VAYGSYEELC KDETIDIIYI PTYNQGHYSA AKLALSQGKP VLLEKPFTLN DATA SEQUENCE AAEAEELFAI AQEQGVFLXE AQKSVFLPIT QKVKATIQEG GLGEILWVQS DATA SEQUENCE VTAYPNVDHI PWFYSREAGG GALHGSGSYP LQYLQYVLGK EIQEVTGTAT DATA SEQUENCE YQQGATDSQC NLALKFAEGT LGNIFINVGL KIPSEXTICG TKGQIVIPNF DATA SEQUENCE WKTDCAYYTD AQGNTVKWSE QFTSEFTYEI NHVNQCLQDK KLTSPVXTKE DATA SEQUENCE LTIATVKIVE SFYQEWFD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.006 0.000 2.045 2 D CA 0.000 54.000 54.000 0.000 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 3 K N -0.184 120.227 120.400 0.018 0.000 2.226 3 K HA 0.269 4.589 4.320 0.000 0.000 0.140 3 K C -0.719 175.892 176.600 0.020 0.000 2.039 3 K CA 0.228 56.523 56.287 0.013 0.000 1.172 3 K CB 0.244 32.744 32.500 0.000 0.000 2.136 3 K HN 0.544 nan 8.250 nan 0.000 0.492 4 I N 2.986 123.583 120.570 0.045 0.000 2.321 4 I HA 0.354 4.524 4.170 0.000 0.000 0.291 4 I C -0.621 175.562 176.117 0.110 0.000 0.998 4 I CA -0.704 60.620 61.300 0.041 0.000 1.227 4 I CB 1.239 39.264 38.000 0.042 0.000 1.368 4 I HN 0.000 nan 8.210 nan 0.000 0.466 5 R N 6.101 126.625 120.500 0.040 0.000 2.265 5 R HA 0.455 4.795 4.340 0.000 0.000 0.319 5 R C -1.296 175.032 176.300 0.046 0.000 1.006 5 R CA -0.381 55.776 56.100 0.094 0.000 0.880 5 R CB 1.013 31.343 30.300 0.050 0.000 1.077 5 R HN 0.426 nan 8.270 nan 0.000 0.454 6 Y N -0.091 120.246 120.300 0.062 0.000 2.488 6 Y HA 0.578 5.128 4.550 0.000 0.000 0.325 6 Y C 1.130 177.079 175.900 0.082 0.000 1.204 6 Y CA -0.779 57.378 58.100 0.096 0.000 1.229 6 Y CB 2.065 40.623 38.460 0.163 0.000 1.274 6 Y HN 0.630 nan 8.280 nan 0.000 0.493 7 G N 2.210 111.147 108.800 0.229 0.000 2.805 7 G HA2 0.550 4.510 3.960 0.000 0.000 0.283 7 G HA3 0.550 4.510 3.960 0.000 0.000 0.283 7 G C -0.842 174.123 174.900 0.108 0.000 1.508 7 G CA -0.482 44.697 45.100 0.131 0.000 1.042 7 G HN 0.526 nan 8.290 nan 0.000 0.543 11 T N 0.342 114.919 114.554 0.039 0.000 3.275 11 T HA 0.606 4.956 4.350 0.000 0.000 0.265 11 T C 0.463 175.180 174.700 0.027 0.000 0.978 11 T CA 0.258 62.376 62.100 0.030 0.000 0.923 11 T CB -1.390 67.497 68.868 0.033 0.000 1.126 11 T HN 1.239 nan 8.240 nan 0.000 0.538 12 A N 1.245 124.073 122.820 0.014 0.000 2.567 12 A HA 0.156 4.476 4.320 0.000 0.000 0.240 12 A C 1.425 179.042 177.584 0.056 0.000 1.053 12 A CA -0.025 52.032 52.037 0.035 0.000 0.755 12 A CB 0.061 19.069 19.000 0.013 0.000 0.978 12 A HN 0.601 nan 8.150 nan 0.000 0.507 13 Q N 1.756 121.600 119.800 0.073 0.000 2.515 13 Q HA -0.145 4.195 4.340 0.000 0.000 0.215 13 Q C 0.905 176.960 176.000 0.092 0.000 0.983 13 Q CA 2.144 57.993 55.803 0.077 0.000 0.905 13 Q CB -0.554 28.233 28.738 0.083 0.000 0.961 13 Q HN 0.904 nan 8.270 nan 0.000 0.503 14 I N -4.852 115.784 120.570 0.109 0.000 3.928 14 I HA 0.146 4.316 4.170 0.000 0.000 0.335 14 I C 1.092 177.280 176.117 0.118 0.000 1.325 14 I CA 0.069 61.453 61.300 0.140 0.000 1.107 14 I CB -0.121 38.000 38.000 0.203 0.000 1.014 14 I HN -0.159 nan 8.210 nan 0.000 0.400 15 V N 2.894 122.861 119.914 0.089 0.000 2.358 15 V HA -0.050 4.070 4.120 0.000 0.000 0.246 15 V C 0.185 176.332 176.094 0.087 0.000 1.047 15 V CA 2.164 64.517 62.300 0.088 0.000 1.035 15 V CB -1.942 29.916 31.823 0.058 0.000 0.658 15 V HN 0.387 nan 8.190 nan 0.000 0.452 16 P HA -0.247 nan 4.420 nan 0.000 0.216 16 P C 1.640 178.957 177.300 0.028 0.000 1.153 16 P CA 1.623 64.751 63.100 0.048 0.000 0.858 16 P CB -0.171 31.558 31.700 0.048 0.000 0.789 17 R N -1.059 119.464 120.500 0.039 0.000 2.152 17 R HA -0.126 4.214 4.340 0.000 0.000 0.232 17 R C 2.298 178.484 176.300 -0.189 0.000 1.117 17 R CA 0.982 57.103 56.100 0.035 0.000 0.981 17 R CB -0.663 29.740 30.300 0.172 0.000 0.870 17 R HN 0.147 nan 8.270 nan 0.000 0.451 18 F N 0.216 119.854 119.950 -0.519 0.000 2.293 18 F HA -0.082 4.445 4.527 0.000 0.000 0.297 18 F C 1.746 177.267 175.800 -0.465 0.000 1.089 18 F CA 0.697 58.175 58.000 -0.870 0.000 1.377 18 F CB 0.133 38.697 39.000 -0.727 0.000 1.051 18 F HN -0.234 nan 8.300 nan 0.000 0.511 19 V N 0.692 120.556 119.914 -0.084 0.000 2.270 19 V HA -0.249 3.871 4.120 0.000 0.000 0.245 19 V C 2.808 178.799 176.094 -0.171 0.000 1.043 19 V CA 1.676 63.921 62.300 -0.091 0.000 1.014 19 V CB -1.668 30.157 31.823 0.004 0.000 0.645 19 V HN 0.413 nan 8.190 nan 0.000 0.447 20 A N 0.894 123.647 122.820 -0.112 0.000 1.927 20 A HA -0.210 4.111 4.320 0.000 0.000 0.220 20 A C 2.382 179.886 177.584 -0.134 0.000 1.185 20 A CA 2.330 54.319 52.037 -0.080 0.000 0.639 20 A CB -1.318 17.673 19.000 -0.015 0.000 0.820 20 A HN 0.573 nan 8.150 nan 0.000 0.451 21 G N -1.168 107.500 108.800 -0.220 0.000 2.421 21 G HA2 -0.008 3.952 3.960 0.000 0.000 0.217 21 G HA3 -0.008 3.952 3.960 0.000 0.000 0.217 21 G C 1.384 176.039 174.900 -0.408 0.000 1.143 21 G CA 1.029 45.976 45.100 -0.255 0.000 0.784 21 G HN 0.417 nan 8.290 nan 0.000 0.541 22 L N 0.105 121.001 121.223 -0.545 0.000 2.341 22 L HA 0.269 4.609 4.340 0.000 0.000 0.214 22 L C 2.395 179.095 176.870 -0.284 0.000 1.115 22 L CA 0.706 55.231 54.840 -0.524 0.000 0.820 22 L CB -0.006 41.700 42.059 -0.589 0.000 0.944 22 L HN -0.015 nan 8.230 nan 0.000 0.452 23 R N -0.537 119.839 120.500 -0.208 0.000 2.310 23 R HA 0.100 4.440 4.340 0.000 0.000 0.202 23 R C 0.902 177.133 176.300 -0.115 0.000 0.933 23 R CA 0.242 56.267 56.100 -0.126 0.000 1.054 23 R CB -0.021 30.226 30.300 -0.088 0.000 0.985 23 R HN 0.439 nan 8.270 nan 0.000 0.489 24 E N 0.828 120.940 120.200 -0.147 0.000 2.603 24 E HA 0.061 4.411 4.350 0.000 0.000 0.211 24 E C -0.322 176.185 176.600 -0.154 0.000 0.995 24 E CA -0.108 56.214 56.400 -0.130 0.000 0.990 24 E CB 0.753 30.379 29.700 -0.122 0.000 1.036 24 E HN 0.156 nan 8.360 nan 0.000 0.475 25 S N -1.104 114.499 115.700 -0.162 0.000 2.738 25 S HA 0.607 5.077 4.470 0.000 0.000 0.284 25 S C 0.873 175.413 174.600 -0.099 0.000 1.146 25 S CA -0.292 57.819 58.200 -0.149 0.000 0.997 25 S CB 1.811 64.909 63.200 -0.170 0.000 1.081 25 S HN 0.070 nan 8.310 nan 0.000 0.553 26 A N -0.423 122.353 122.820 -0.074 0.000 1.984 26 A HA 0.279 4.599 4.320 0.000 0.000 0.203 26 A C 1.399 178.962 177.584 -0.036 0.000 1.292 26 A CA -0.033 51.974 52.037 -0.050 0.000 0.782 26 A CB -0.357 18.619 19.000 -0.041 0.000 0.924 26 A HN 0.766 nan 8.150 nan 0.000 0.475 27 Q N 0.086 119.868 119.800 -0.030 0.000 2.375 27 Q HA 0.621 4.961 4.340 0.000 0.000 0.316 27 Q C -0.572 175.439 176.000 0.018 0.000 0.927 27 Q CA 0.080 55.876 55.803 -0.012 0.000 1.029 27 Q CB 0.443 29.170 28.738 -0.018 0.000 1.202 27 Q HN 0.565 nan 8.270 nan 0.000 0.431 28 A N 0.347 123.176 122.820 0.015 0.000 2.599 28 A HA 0.692 5.012 4.320 0.000 0.000 0.294 28 A C -1.367 176.231 177.584 0.024 0.000 1.055 28 A CA -0.789 51.292 52.037 0.074 0.000 0.683 28 A CB 1.680 20.771 19.000 0.152 0.000 1.278 28 A HN 0.065 nan 8.150 nan 0.000 0.412 29 E N -0.620 119.636 120.200 0.093 0.000 2.454 29 E HA 0.578 4.928 4.350 0.000 0.000 0.279 29 E C -1.482 175.196 176.600 0.130 0.000 1.029 29 E CA -0.578 55.850 56.400 0.047 0.000 0.831 29 E CB 2.011 31.733 29.700 0.037 0.000 1.405 29 E HN 0.950 nan 8.360 nan 0.000 0.463 30 V N 1.264 121.227 119.914 0.081 0.000 2.667 30 V HA 0.653 4.773 4.120 0.000 0.000 0.308 30 V C 0.190 176.347 176.094 0.106 0.000 1.048 30 V CA -0.205 62.177 62.300 0.137 0.000 0.928 30 V CB 1.527 33.416 31.823 0.111 0.000 1.004 30 V HN 0.790 nan 8.190 nan 0.000 0.444 31 R N 3.130 123.702 120.500 0.119 0.000 2.495 31 R HA 0.344 4.684 4.340 0.000 0.000 0.299 31 R C 0.390 176.736 176.300 0.076 0.000 0.902 31 R CA 0.227 56.375 56.100 0.080 0.000 1.103 31 R CB 0.054 30.393 30.300 0.065 0.000 1.750 31 R HN 0.805 nan 8.270 nan 0.000 0.480 32 G N 1.626 110.484 108.800 0.097 0.000 2.343 32 G HA2 0.641 4.601 3.960 0.000 0.000 0.319 32 G HA3 0.641 4.601 3.960 0.000 0.000 0.319 32 G C -0.964 173.980 174.900 0.074 0.000 1.126 32 G CA -0.393 44.755 45.100 0.079 0.000 0.889 32 G HN 0.070 nan 8.290 nan 0.000 0.457 33 I N 1.107 121.713 120.570 0.060 0.000 2.644 33 I HA 0.645 4.815 4.170 0.000 0.000 0.291 33 I C -0.854 175.303 176.117 0.066 0.000 1.180 33 I CA -0.574 60.761 61.300 0.058 0.000 1.040 33 I CB 1.854 39.885 38.000 0.051 0.000 1.255 33 I HN 0.712 nan 8.210 nan 0.000 0.422 34 A N 4.857 127.731 122.820 0.090 0.000 2.512 34 A HA 0.773 5.093 4.320 0.000 0.000 0.294 34 A C -1.216 176.492 177.584 0.207 0.000 1.054 34 A CA -0.419 51.698 52.037 0.134 0.000 0.756 34 A CB 1.567 20.679 19.000 0.186 0.000 1.293 34 A HN 0.647 nan 8.150 nan 0.000 0.395 35 S N 1.327 117.096 115.700 0.114 0.000 2.540 35 S HA 0.545 5.016 4.470 0.000 0.000 0.275 35 S C 0.572 175.133 174.600 -0.066 0.000 1.123 35 S CA -0.964 57.288 58.200 0.086 0.000 0.907 35 S CB 1.745 64.979 63.200 0.056 0.000 1.081 35 S HN 0.724 nan 8.310 nan 0.000 0.476 36 R N 0.459 120.839 120.500 -0.200 0.000 2.204 36 R HA -0.089 4.251 4.340 0.000 0.000 0.253 36 R C 0.915 177.136 176.300 -0.131 0.000 1.172 36 R CA 1.153 57.108 56.100 -0.242 0.000 0.994 36 R CB -0.110 30.030 30.300 -0.266 0.000 0.874 36 R HN 0.449 nan 8.270 nan 0.000 0.462 37 R N 1.472 121.923 120.500 -0.082 0.000 2.215 37 R HA 0.039 4.379 4.340 0.000 0.000 0.336 37 R C 0.946 177.224 176.300 -0.036 0.000 0.996 37 R CA -0.212 55.855 56.100 -0.055 0.000 0.847 37 R CB 1.040 31.314 30.300 -0.043 0.000 1.127 37 R HN 0.057 nan 8.270 nan 0.000 0.465 38 L N 4.626 125.829 121.223 -0.034 0.000 2.021 38 L HA -0.231 4.109 4.340 0.000 0.000 0.215 38 L C 1.301 178.166 176.870 -0.009 0.000 1.074 38 L CA 2.114 56.943 54.840 -0.019 0.000 0.760 38 L CB -0.035 42.014 42.059 -0.018 0.000 0.889 38 L HN 0.650 nan 8.230 nan 0.000 0.433 39 E N -0.318 119.876 120.200 -0.011 0.000 2.204 39 E HA -0.184 4.166 4.350 0.000 0.000 0.195 39 E C 1.922 178.521 176.600 -0.001 0.000 0.990 39 E CA 1.092 57.489 56.400 -0.005 0.000 0.821 39 E CB -0.318 29.378 29.700 -0.007 0.000 0.750 39 E HN 0.519 nan 8.360 nan 0.000 0.477 40 N N 0.499 119.197 118.700 -0.004 0.000 2.006 40 N HA -0.167 4.573 4.740 0.000 0.000 0.196 40 N C 1.663 177.180 175.510 0.012 0.000 1.057 40 N CA 1.843 54.893 53.050 0.001 0.000 0.853 40 N CB -0.698 37.786 38.487 -0.005 0.000 1.051 40 N HN 0.211 nan 8.380 nan 0.000 0.423 41 A N 0.727 123.557 122.820 0.016 0.000 1.927 41 A HA -0.273 4.047 4.320 0.000 0.000 0.220 41 A C 2.092 179.691 177.584 0.024 0.000 1.185 41 A CA 1.912 53.966 52.037 0.028 0.000 0.639 41 A CB -0.789 18.232 19.000 0.034 0.000 0.820 41 A HN 0.509 nan 8.150 nan 0.000 0.451 42 Q N -0.240 119.570 119.800 0.017 0.000 2.046 42 Q HA -0.107 4.234 4.340 0.000 0.000 0.200 42 Q C 1.397 177.406 176.000 0.015 0.000 0.975 42 Q CA 1.151 56.963 55.803 0.015 0.000 0.836 42 Q CB -0.272 28.472 28.738 0.010 0.000 0.896 42 Q HN 0.702 nan 8.270 nan 0.000 0.428 46 K N 0.972 121.383 120.400 0.019 0.000 2.063 46 K HA 0.138 4.458 4.320 0.000 0.000 0.204 46 K C 1.461 178.071 176.600 0.016 0.000 1.039 46 K CA 1.304 57.601 56.287 0.016 0.000 0.957 46 K CB -0.177 32.331 32.500 0.013 0.000 0.764 46 K HN 0.494 nan 8.250 nan 0.000 0.447 47 E N 0.746 120.956 120.200 0.018 0.000 2.187 47 E HA -0.166 4.184 4.350 0.000 0.000 0.199 47 E C 0.221 176.833 176.600 0.019 0.000 1.004 47 E CA 0.833 57.244 56.400 0.018 0.000 0.813 47 E CB -0.201 29.511 29.700 0.021 0.000 0.736 47 E HN 0.200 nan 8.360 nan 0.000 0.468 48 L N -1.074 120.162 121.223 0.022 0.000 2.279 48 L HA 0.566 4.906 4.340 0.000 0.000 0.262 48 L C -0.149 176.733 176.870 0.021 0.000 1.019 48 L CA -0.987 53.866 54.840 0.022 0.000 0.823 48 L CB 1.511 43.587 42.059 0.029 0.000 1.358 48 L HN -0.185 nan 8.230 nan 0.000 0.432 49 A N 1.800 124.631 122.820 0.018 0.000 3.249 49 A HA 0.543 4.863 4.320 0.000 0.000 0.297 49 A C -0.196 177.403 177.584 0.024 0.000 1.302 49 A CA -0.299 51.748 52.037 0.018 0.000 1.074 49 A CB -0.853 18.154 19.000 0.012 0.000 1.132 49 A HN 0.432 nan 8.150 nan 0.000 0.575 50 I N 0.764 121.353 120.570 0.030 0.000 2.886 50 I HA 0.372 4.542 4.170 0.000 0.000 0.299 50 I C -1.650 174.487 176.117 0.032 0.000 1.044 50 I CA -1.677 59.647 61.300 0.039 0.000 1.310 50 I CB 0.696 38.725 38.000 0.048 0.000 1.441 50 I HN 0.240 nan 8.210 nan 0.000 0.578 51 P HA 0.341 nan 4.420 nan 0.000 0.364 51 P C -0.935 176.380 177.300 0.025 0.000 1.518 51 P CA 0.036 63.151 63.100 0.026 0.000 1.556 51 P CB 1.096 32.810 31.700 0.023 0.000 1.704 52 V N 0.059 119.990 119.914 0.029 0.000 3.012 52 V HA 0.841 4.961 4.120 0.000 0.000 0.307 52 V C -1.010 175.101 176.094 0.030 0.000 1.166 52 V CA -0.919 61.397 62.300 0.026 0.000 0.974 52 V CB 2.363 34.204 31.823 0.028 0.000 1.040 52 V HN 0.158 nan 8.190 nan 0.000 0.428 53 A N 2.426 125.261 122.820 0.025 0.000 2.442 53 A HA 0.901 5.221 4.320 0.000 0.000 0.284 53 A C -1.038 176.559 177.584 0.022 0.000 1.058 53 A CA -0.088 51.965 52.037 0.027 0.000 0.738 53 A CB 1.107 20.120 19.000 0.022 0.000 1.242 53 A HN 1.959 nan 8.150 nan 0.000 0.421 54 Y N 0.054 120.370 120.300 0.028 0.000 2.446 54 Y HA 0.692 5.242 4.550 0.000 0.000 0.345 54 Y C 0.712 176.623 175.900 0.017 0.000 0.984 54 Y CA -1.031 57.081 58.100 0.020 0.000 1.058 54 Y CB 1.917 40.392 38.460 0.025 0.000 1.220 54 Y HN 1.525 nan 8.280 nan 0.000 0.455 55 G N 1.861 110.658 108.800 -0.005 0.000 3.717 55 G HA2 0.498 4.458 3.960 0.000 0.000 0.258 55 G HA3 0.498 4.458 3.960 0.000 0.000 0.258 55 G C -0.475 174.388 174.900 -0.062 0.000 1.088 55 G CA 0.503 45.586 45.100 -0.029 0.000 1.737 55 G HN 1.250 nan 8.290 nan 0.000 0.648 56 S N -0.702 114.970 115.700 -0.047 0.000 2.596 56 S HA 0.106 4.576 4.470 0.000 0.000 0.305 56 S C -0.203 174.425 174.600 0.047 0.000 1.086 56 S CA -0.748 57.404 58.200 -0.081 0.000 0.909 56 S CB 0.556 63.726 63.200 -0.050 0.000 1.106 56 S HN 0.151 nan 8.310 nan 0.000 0.450 57 Y N 1.419 121.703 120.300 -0.027 0.000 2.224 57 Y HA -0.092 4.458 4.550 0.000 0.000 0.289 57 Y C 2.249 178.130 175.900 -0.032 0.000 1.146 57 Y CA 1.201 59.281 58.100 -0.033 0.000 1.182 57 Y CB -0.784 37.652 38.460 -0.040 0.000 0.983 57 Y HN 0.694 nan 8.280 nan 0.000 0.524 58 E N 0.040 120.306 120.200 0.111 0.000 2.070 58 E HA -0.210 4.140 4.350 0.000 0.000 0.197 58 E C 2.265 178.886 176.600 0.035 0.000 1.004 58 E CA 1.484 57.913 56.400 0.049 0.000 0.805 58 E CB -0.250 29.459 29.700 0.014 0.000 0.744 58 E HN 0.279 nan 8.360 nan 0.000 0.451 59 E N 0.609 120.828 120.200 0.031 0.000 2.038 59 E HA -0.206 4.144 4.350 0.000 0.000 0.195 59 E C 2.062 178.680 176.600 0.030 0.000 1.000 59 E CA 0.902 57.316 56.400 0.023 0.000 0.803 59 E CB -0.328 29.383 29.700 0.018 0.000 0.750 59 E HN 0.224 nan 8.360 nan 0.000 0.448 60 L N 0.944 122.196 121.223 0.049 0.000 2.043 60 L HA -0.200 4.140 4.340 0.000 0.000 0.212 60 L C 2.573 179.456 176.870 0.021 0.000 1.075 60 L CA 1.945 56.810 54.840 0.041 0.000 0.752 60 L CB -1.010 41.084 42.059 0.059 0.000 0.891 60 L HN 0.248 nan 8.230 nan 0.000 0.432 61 C N -1.021 118.292 119.300 0.021 0.000 2.450 61 C HA -0.065 4.395 4.460 0.000 0.000 0.279 61 C C 2.522 177.511 174.990 -0.002 0.000 1.335 61 C CA 0.417 59.436 59.018 0.001 0.000 1.749 61 C CB -0.872 26.866 27.740 -0.003 0.000 1.963 61 C HN 0.453 nan 8.230 nan 0.000 0.501 62 K N 0.649 121.052 120.400 0.005 0.000 2.505 62 K HA -0.013 4.307 4.320 0.000 0.000 0.192 62 K C 0.093 176.694 176.600 0.001 0.000 1.025 62 K CA 0.270 56.557 56.287 0.001 0.000 1.086 62 K CB -0.075 32.426 32.500 0.001 0.000 0.840 62 K HN 0.436 nan 8.250 nan 0.000 0.514 63 D N 1.400 121.802 120.400 0.003 0.000 2.274 63 D HA -0.030 4.610 4.640 0.000 0.000 0.239 63 D C 0.626 176.926 176.300 -0.001 0.000 1.104 63 D CA -0.018 53.984 54.000 0.004 0.000 0.840 63 D CB 1.383 42.189 40.800 0.010 0.000 1.100 63 D HN 0.168 nan 8.370 nan 0.000 0.477 64 E N 2.293 122.492 120.200 -0.002 0.000 2.489 64 E HA -0.057 4.293 4.350 0.000 0.000 0.193 64 E C 0.926 177.523 176.600 -0.006 0.000 1.057 64 E CA 0.163 56.559 56.400 -0.006 0.000 0.866 64 E CB -0.140 29.556 29.700 -0.006 0.000 0.916 64 E HN 0.280 nan 8.360 nan 0.000 0.500 65 T N 0.739 115.293 114.554 -0.001 0.000 3.113 65 T HA 0.146 4.496 4.350 0.000 0.000 0.256 65 T C 0.508 175.209 174.700 0.001 0.000 1.131 65 T CA -0.051 62.050 62.100 0.002 0.000 1.074 65 T CB -0.031 68.842 68.868 0.009 0.000 0.944 65 T HN 0.067 nan 8.240 nan 0.000 0.516 66 I N 2.283 122.851 120.570 -0.003 0.000 2.315 66 I HA 0.262 4.432 4.170 0.000 0.000 0.291 66 I C 0.528 176.621 176.117 -0.041 0.000 1.006 66 I CA -0.550 60.743 61.300 -0.011 0.000 1.265 66 I CB 1.390 39.390 38.000 -0.001 0.000 1.387 66 I HN 0.093 nan 8.210 nan 0.000 0.475 67 D N 5.266 125.619 120.400 -0.079 0.000 2.327 67 D HA 0.137 4.777 4.640 0.000 0.000 0.205 67 D C 0.422 176.629 176.300 -0.154 0.000 0.989 67 D CA 0.846 54.782 54.000 -0.108 0.000 0.873 67 D CB 1.405 42.133 40.800 -0.120 0.000 0.955 67 D HN 0.386 nan 8.370 nan 0.000 0.515 68 I N 0.160 120.589 120.570 -0.235 0.000 2.787 68 I HA 0.290 4.460 4.170 0.000 0.000 0.294 68 I C -2.082 173.949 176.117 -0.143 0.000 1.365 68 I CA -0.675 60.477 61.300 -0.246 0.000 1.029 68 I CB 2.382 40.077 38.000 -0.508 0.000 1.313 68 I HN -0.272 nan 8.210 nan 0.000 0.431 69 I N 7.223 127.785 120.570 -0.013 0.000 2.436 69 I HA 0.301 4.471 4.170 0.000 0.000 0.289 69 I C -1.490 174.700 176.117 0.121 0.000 1.010 69 I CA -0.932 60.400 61.300 0.052 0.000 1.098 69 I CB 1.695 39.677 38.000 -0.031 0.000 1.266 69 I HN 0.542 nan 8.210 nan 0.000 0.434 70 Y N 7.858 128.158 120.300 -0.000 0.000 2.327 70 Y HA 0.457 5.007 4.550 0.000 0.000 0.336 70 Y C -0.515 175.241 175.900 -0.241 0.000 1.035 70 Y CA -1.059 56.961 58.100 -0.134 0.000 1.165 70 Y CB 0.742 38.953 38.460 -0.414 0.000 1.181 70 Y HN 0.246 nan 8.280 nan 0.000 0.494 71 I N 9.852 130.032 120.570 -0.650 0.000 2.388 71 I HA 0.261 4.431 4.170 0.000 0.000 0.281 71 I C -2.364 173.230 176.117 -0.872 0.000 1.046 71 I CA -2.287 58.601 61.300 -0.688 0.000 1.187 71 I CB 1.191 38.889 38.000 -0.504 0.000 1.351 71 I HN 0.524 nan 8.210 nan 0.000 0.472 72 P HA 0.090 nan 4.420 nan 0.000 0.266 72 P C 0.545 177.744 177.300 -0.169 0.000 1.561 72 P CA 0.005 62.779 63.100 -0.543 0.000 1.089 72 P CB 0.073 31.444 31.700 -0.549 0.000 1.534 73 T N -1.152 113.321 114.554 -0.135 0.000 2.640 73 T HA 0.049 4.399 4.350 0.000 0.000 0.316 73 T C 0.554 175.401 174.700 0.245 0.000 1.036 73 T CA -0.306 61.843 62.100 0.081 0.000 1.009 73 T CB -0.182 68.736 68.868 0.083 0.000 1.017 73 T HN 0.123 nan 8.240 nan 0.000 0.530 74 Y N 0.235 120.490 120.300 -0.075 0.000 2.357 74 Y HA 0.333 4.883 4.550 0.000 0.000 0.340 74 Y C 1.393 176.969 175.900 -0.540 0.000 1.260 74 Y CA -1.656 56.279 58.100 -0.274 0.000 1.425 74 Y CB -0.747 37.521 38.460 -0.320 0.000 1.326 74 Y HN 0.765 nan 8.280 nan 0.000 0.580 75 N N 1.186 119.327 118.700 -0.931 0.000 2.037 75 N HA -0.300 4.440 4.740 0.000 0.000 0.196 75 N C 1.465 176.320 175.510 -1.092 0.000 1.034 75 N CA 2.143 54.486 53.050 -1.179 0.000 0.861 75 N CB -0.190 37.780 38.487 -0.862 0.000 1.039 75 N HN 0.770 nan 8.380 nan 0.000 0.427 76 Q N -0.232 118.889 119.800 -1.132 0.000 2.226 76 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 76 Q C 1.920 177.465 176.000 -0.758 0.000 0.975 76 Q CA 1.196 56.487 55.803 -0.854 0.000 0.866 76 Q CB -0.049 28.292 28.738 -0.662 0.000 0.915 76 Q HN 0.476 nan 8.270 nan 0.000 0.440 77 G N -0.901 107.265 108.800 -1.058 0.000 3.126 77 G HA2 -0.058 3.902 3.960 0.000 0.000 0.224 77 G HA3 -0.058 3.902 3.960 0.000 0.000 0.224 77 G C 0.543 175.354 174.900 -0.148 0.000 1.142 77 G CA -0.205 44.648 45.100 -0.412 0.000 0.759 77 G HN 0.207 nan 8.290 nan 0.000 0.550 78 H N 0.016 118.890 119.070 -0.327 0.000 2.289 78 H HA -0.185 4.371 4.556 0.000 0.000 0.296 78 H C 1.982 177.159 175.328 -0.251 0.000 1.091 78 H CA 1.423 57.303 56.048 -0.279 0.000 1.274 78 H CB -0.704 28.888 29.762 -0.283 0.000 1.364 78 H HN 0.445 nan 8.280 nan 0.000 0.490 79 Y N 1.640 121.830 120.300 -0.183 0.000 2.114 79 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 79 Y C 2.826 178.622 175.900 -0.173 0.000 1.165 79 Y CA 2.472 60.443 58.100 -0.215 0.000 1.148 79 Y CB -0.362 37.986 38.460 -0.186 0.000 0.972 79 Y HN 0.309 nan 8.280 nan 0.000 0.504 80 S N 0.019 115.690 115.700 -0.048 0.000 2.395 80 S HA -0.074 4.396 4.470 0.000 0.000 0.225 80 S C 2.246 176.762 174.600 -0.140 0.000 1.027 80 S CA 0.671 58.810 58.200 -0.101 0.000 0.965 80 S CB -1.069 62.157 63.200 0.042 0.000 0.812 80 S HN 0.536 nan 8.310 nan 0.000 0.482 81 A N 2.261 125.013 122.820 -0.115 0.000 1.883 81 A HA 0.211 4.531 4.320 0.000 0.000 0.217 81 A C 2.519 179.958 177.584 -0.241 0.000 1.186 81 A CA 2.022 53.963 52.037 -0.160 0.000 0.624 81 A CB -1.467 17.419 19.000 -0.190 0.000 0.822 81 A HN 0.860 nan 8.150 nan 0.000 0.444 82 A N -0.746 121.894 122.820 -0.301 0.000 1.874 82 A HA -0.042 4.278 4.320 0.000 0.000 0.214 82 A C 2.104 179.489 177.584 -0.330 0.000 1.189 82 A CA 1.669 53.503 52.037 -0.339 0.000 0.615 82 A CB -0.463 18.277 19.000 -0.434 0.000 0.830 82 A HN 0.487 nan 8.150 nan 0.000 0.443 83 K N -0.461 119.684 120.400 -0.425 0.000 2.160 83 K HA -0.156 4.164 4.320 0.000 0.000 0.206 83 K C 1.891 178.343 176.600 -0.246 0.000 1.047 83 K CA 1.319 57.363 56.287 -0.405 0.000 0.930 83 K CB -0.193 31.949 32.500 -0.596 0.000 0.720 83 K HN 0.411 nan 8.250 nan 0.000 0.450 84 L N 0.561 121.663 121.223 -0.202 0.000 1.988 84 L HA -0.089 4.251 4.340 0.000 0.000 0.207 84 L C 2.210 179.019 176.870 -0.101 0.000 1.071 84 L CA 2.240 57.010 54.840 -0.117 0.000 0.744 84 L CB -1.290 40.731 42.059 -0.064 0.000 0.893 84 L HN 0.233 nan 8.230 nan 0.000 0.433 85 A N -0.386 122.360 122.820 -0.123 0.000 1.968 85 A HA -0.147 4.173 4.320 0.000 0.000 0.217 85 A C 2.331 179.856 177.584 -0.099 0.000 1.169 85 A CA 1.254 53.230 52.037 -0.102 0.000 0.638 85 A CB -0.562 18.364 19.000 -0.122 0.000 0.812 85 A HN 0.492 nan 8.150 nan 0.000 0.446 86 L N -0.175 120.967 121.223 -0.134 0.000 1.961 86 L HA -0.098 4.242 4.340 0.000 0.000 0.210 86 L C 0.871 177.688 176.870 -0.089 0.000 1.072 86 L CA 0.972 55.739 54.840 -0.122 0.000 0.749 86 L CB -0.235 41.720 42.059 -0.174 0.000 0.889 86 L HN 0.236 nan 8.230 nan 0.000 0.432 87 S N 0.334 115.976 115.700 -0.097 0.000 2.505 87 S HA 0.032 4.502 4.470 0.000 0.000 0.276 87 S C 0.602 175.170 174.600 -0.053 0.000 1.274 87 S CA -0.141 58.018 58.200 -0.068 0.000 1.053 87 S CB 1.321 64.477 63.200 -0.073 0.000 0.919 87 S HN 0.379 nan 8.310 nan 0.000 0.490 88 Q N 0.206 119.984 119.800 -0.037 0.000 2.342 88 Q HA -0.168 4.172 4.340 0.000 0.000 0.196 88 Q C 0.083 176.067 176.000 -0.026 0.000 0.629 88 Q CA 1.209 56.995 55.803 -0.027 0.000 1.365 88 Q CB -1.462 27.261 28.738 -0.026 0.000 1.406 88 Q HN 0.956 nan 8.270 nan 0.000 0.840 89 G N -0.401 108.379 108.800 -0.033 0.000 2.921 89 G HA2 0.624 4.584 3.960 0.000 0.000 0.291 89 G HA3 0.624 4.584 3.960 0.000 0.000 0.291 89 G C -1.030 173.853 174.900 -0.029 0.000 1.370 89 G CA -0.464 44.617 45.100 -0.031 0.000 0.847 89 G HN -0.005 nan 8.290 nan 0.000 0.532 90 K N -0.386 119.998 120.400 -0.027 0.000 2.632 90 K HA 0.583 4.903 4.320 0.000 0.000 0.267 90 K C -2.408 174.185 176.600 -0.013 0.000 1.028 90 K CA -1.779 54.498 56.287 -0.016 0.000 1.045 90 K CB 0.122 32.612 32.500 -0.017 0.000 1.400 90 K HN 0.153 nan 8.250 nan 0.000 0.522 91 P HA -0.046 nan 4.420 nan 0.000 0.264 91 P C -1.137 176.176 177.300 0.022 0.000 1.179 91 P CA 0.275 63.417 63.100 0.070 0.000 0.763 91 P CB 0.400 32.230 31.700 0.216 0.000 0.806 92 V N 3.927 123.826 119.914 -0.026 0.000 2.656 92 V HA 0.370 4.490 4.120 0.000 0.000 0.307 92 V C -0.330 175.762 176.094 -0.005 0.000 1.051 92 V CA -0.768 61.508 62.300 -0.040 0.000 0.893 92 V CB 1.941 33.686 31.823 -0.130 0.000 0.999 92 V HN 0.285 nan 8.190 nan 0.000 0.426 93 L N 5.366 126.661 121.223 0.121 0.000 2.277 93 L HA 0.643 4.983 4.340 0.000 0.000 0.284 93 L C -0.912 176.067 176.870 0.181 0.000 1.028 93 L CA -0.236 54.751 54.840 0.245 0.000 0.835 93 L CB 1.037 43.380 42.059 0.472 0.000 1.215 93 L HN 0.633 nan 8.230 nan 0.000 0.425 94 L N 4.784 126.089 121.223 0.138 0.000 2.265 94 L HA 0.474 4.814 4.340 0.000 0.000 0.289 94 L C 0.286 177.230 176.870 0.123 0.000 1.033 94 L CA 0.074 54.922 54.840 0.012 0.000 0.814 94 L CB 0.714 42.745 42.059 -0.048 0.000 1.203 94 L HN 0.559 nan 8.230 nan 0.000 0.423 95 E N 2.668 122.826 120.200 -0.070 0.000 2.422 95 E HA 0.059 4.409 4.350 0.000 0.000 0.260 95 E C -0.330 176.389 176.600 0.198 0.000 1.108 95 E CA -0.082 56.381 56.400 0.106 0.000 0.943 95 E CB 0.729 30.441 29.700 0.020 0.000 0.961 95 E HN 0.518 nan 8.360 nan 0.000 0.443 96 K N 0.845 121.443 120.400 0.330 0.000 2.139 96 K HA 0.557 4.877 4.320 0.000 0.000 0.243 96 K C -2.642 174.150 176.600 0.319 0.000 0.983 96 K CA -1.851 54.654 56.287 0.363 0.000 0.890 96 K CB -0.393 32.312 32.500 0.342 0.000 1.090 96 K HN 0.025 nan 8.250 nan 0.000 0.445 97 P HA 0.022 nan 4.420 nan 0.000 0.268 97 P C -0.555 176.968 177.300 0.371 0.000 1.205 97 P CA -0.330 62.914 63.100 0.239 0.000 0.771 97 P CB 0.191 31.945 31.700 0.091 0.000 0.858 98 F N 1.907 121.965 119.950 0.180 0.000 2.780 98 F HA 0.218 4.745 4.527 0.000 0.000 0.299 98 F C -0.054 175.840 175.800 0.157 0.000 1.146 98 F CA 0.576 58.686 58.000 0.183 0.000 1.428 98 F CB 0.108 39.158 39.000 0.084 0.000 1.115 98 F HN 0.155 nan 8.300 nan 0.000 0.583 99 T N 0.365 115.098 114.554 0.298 0.000 2.893 99 T HA 0.333 4.683 4.350 0.000 0.000 0.337 99 T C -0.154 174.560 174.700 0.023 0.000 1.587 99 T CA -0.606 61.544 62.100 0.084 0.000 1.066 99 T CB 1.212 70.151 68.868 0.117 0.000 1.414 99 T HN 0.023 nan 8.240 nan 0.000 0.488 100 L N 2.303 123.467 121.223 -0.099 0.000 2.769 100 L HA 0.465 4.805 4.340 0.000 0.000 0.240 100 L C 0.654 177.485 176.870 -0.064 0.000 1.163 100 L CA -0.098 54.661 54.840 -0.135 0.000 0.962 100 L CB 0.163 42.054 42.059 -0.281 0.000 1.258 100 L HN 0.436 nan 8.230 nan 0.000 0.513 101 N N 0.013 118.691 118.700 -0.037 0.000 2.503 101 N HA 0.207 4.947 4.740 0.000 0.000 0.287 101 N C 0.554 176.072 175.510 0.014 0.000 1.096 101 N CA 0.353 53.384 53.050 -0.031 0.000 0.936 101 N CB 2.057 40.482 38.487 -0.103 0.000 1.570 101 N HN -0.046 nan 8.380 nan 0.000 0.504 102 A N 3.559 126.402 122.820 0.039 0.000 1.927 102 A HA -0.176 4.144 4.320 0.000 0.000 0.220 102 A C 2.025 179.652 177.584 0.071 0.000 1.185 102 A CA 2.559 54.637 52.037 0.068 0.000 0.639 102 A CB -0.804 18.226 19.000 0.049 0.000 0.820 102 A HN 0.826 nan 8.150 nan 0.000 0.451 103 A N -0.780 122.057 122.820 0.029 0.000 2.014 103 A HA -0.089 4.231 4.320 0.000 0.000 0.218 103 A C 1.894 179.507 177.584 0.048 0.000 1.163 103 A CA 1.394 53.450 52.037 0.032 0.000 0.652 103 A CB -0.411 18.586 19.000 -0.006 0.000 0.808 103 A HN 0.667 nan 8.150 nan 0.000 0.449 104 E N -0.116 120.081 120.200 -0.004 0.000 2.072 104 E HA -0.101 4.250 4.350 0.000 0.000 0.191 104 E C 2.316 179.021 176.600 0.176 0.000 0.985 104 E CA 0.927 57.344 56.400 0.028 0.000 0.801 104 E CB -0.235 29.360 29.700 -0.175 0.000 0.750 104 E HN 0.621 nan 8.360 nan 0.000 0.452 105 A N 2.201 125.122 122.820 0.169 0.000 1.872 105 A HA -0.200 4.120 4.320 0.000 0.000 0.214 105 A C 2.024 179.812 177.584 0.340 0.000 1.187 105 A CA 1.441 53.652 52.037 0.290 0.000 0.614 105 A CB -0.504 18.773 19.000 0.462 0.000 0.826 105 A HN 0.333 nan 8.150 nan 0.000 0.442 106 E N -0.135 120.235 120.200 0.284 0.000 2.409 106 E HA -0.188 4.162 4.350 0.000 0.000 0.198 106 E C 1.663 178.401 176.600 0.231 0.000 1.024 106 E CA 1.149 57.720 56.400 0.285 0.000 0.861 106 E CB -0.257 29.549 29.700 0.177 0.000 0.788 106 E HN 0.822 nan 8.360 nan 0.000 0.521 107 E N 0.558 120.866 120.200 0.179 0.000 2.190 107 E HA -0.090 4.260 4.350 0.000 0.000 0.191 107 E C 1.761 178.399 176.600 0.063 0.000 0.978 107 E CA 0.101 56.584 56.400 0.139 0.000 0.839 107 E CB 0.201 30.015 29.700 0.191 0.000 0.787 107 E HN 0.163 nan 8.360 nan 0.000 0.473 108 L N 0.151 121.362 121.223 -0.019 0.000 2.141 108 L HA -0.063 4.277 4.340 0.000 0.000 0.209 108 L C 1.824 178.582 176.870 -0.187 0.000 1.094 108 L CA 1.342 56.048 54.840 -0.223 0.000 0.763 108 L CB -0.610 41.178 42.059 -0.452 0.000 0.908 108 L HN 0.198 nan 8.230 nan 0.000 0.437 109 F N -0.722 119.257 119.950 0.049 0.000 2.367 109 F HA 0.006 4.533 4.527 0.000 0.000 0.298 109 F C 2.335 178.154 175.800 0.031 0.000 1.094 109 F CA 0.643 58.673 58.000 0.051 0.000 1.409 109 F CB -0.934 38.115 39.000 0.083 0.000 1.064 109 F HN 0.036 nan 8.300 nan 0.000 0.528 110 A N 0.563 123.503 122.820 0.200 0.000 1.845 110 A HA -0.180 4.140 4.320 0.000 0.000 0.215 110 A C 2.153 179.782 177.584 0.075 0.000 1.195 110 A CA 1.586 53.696 52.037 0.121 0.000 0.616 110 A CB -1.101 17.955 19.000 0.093 0.000 0.832 110 A HN 0.353 nan 8.150 nan 0.000 0.443 111 I N -0.782 119.808 120.570 0.034 0.000 3.456 111 I HA 0.069 4.239 4.170 0.000 0.000 0.291 111 I C 1.580 177.700 176.117 0.004 0.000 1.307 111 I CA 1.361 62.661 61.300 -0.000 0.000 1.333 111 I CB -0.711 37.261 38.000 -0.047 0.000 1.032 111 I HN 0.260 nan 8.210 nan 0.000 0.506 112 A N 0.764 123.612 122.820 0.048 0.000 1.942 112 A HA -0.097 4.223 4.320 0.000 0.000 0.209 112 A C 2.168 179.810 177.584 0.097 0.000 1.214 112 A CA 0.764 52.844 52.037 0.072 0.000 0.686 112 A CB -0.343 18.746 19.000 0.148 0.000 0.871 112 A HN 0.490 nan 8.150 nan 0.000 0.460 113 Q N 1.025 120.890 119.800 0.110 0.000 2.084 113 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 113 Q C 1.131 177.167 176.000 0.060 0.000 0.978 113 Q CA 1.645 57.500 55.803 0.087 0.000 0.844 113 Q CB -0.233 28.552 28.738 0.079 0.000 0.898 113 Q HN 0.692 nan 8.270 nan 0.000 0.426 114 E N 0.175 120.404 120.200 0.048 0.000 2.349 114 E HA -0.018 4.333 4.350 0.000 0.000 0.262 114 E C -0.576 176.041 176.600 0.028 0.000 1.088 114 E CA 0.124 56.544 56.400 0.033 0.000 0.899 114 E CB 0.535 30.250 29.700 0.025 0.000 1.044 114 E HN 0.414 nan 8.360 nan 0.000 0.420 115 Q N 0.249 120.061 119.800 0.021 0.000 2.481 115 Q HA -0.182 4.158 4.340 0.000 0.000 0.258 115 Q C 0.262 176.279 176.000 0.028 0.000 0.961 115 Q CA 0.476 56.289 55.803 0.017 0.000 1.121 115 Q CB -2.213 26.529 28.738 0.007 0.000 1.503 115 Q HN 0.908 nan 8.270 nan 0.000 0.544 116 G N 0.493 109.316 108.800 0.038 0.000 2.866 116 G HA2 -0.038 3.922 3.960 0.000 0.000 0.339 116 G HA3 -0.038 3.922 3.960 0.000 0.000 0.339 116 G C -0.187 174.750 174.900 0.062 0.000 0.181 116 G CA 0.769 45.901 45.100 0.053 0.000 1.226 116 G HN 0.421 nan 8.290 nan 0.000 0.395 117 V N 4.344 124.309 119.914 0.085 0.000 3.188 117 V HA 0.799 4.919 4.120 0.000 0.000 0.305 117 V C -0.811 175.390 176.094 0.178 0.000 1.232 117 V CA -1.454 60.907 62.300 0.103 0.000 1.043 117 V CB 2.126 33.980 31.823 0.051 0.000 1.068 117 V HN 0.740 nan 8.190 nan 0.000 0.439 118 F N 5.110 125.080 119.950 0.034 0.000 2.394 118 F HA 0.822 5.349 4.527 0.000 0.000 0.340 118 F C -0.547 175.302 175.800 0.082 0.000 1.105 118 F CA -0.266 57.772 58.000 0.064 0.000 1.124 118 F CB 1.443 40.464 39.000 0.035 0.000 1.145 118 F HN 0.598 nan 8.300 nan 0.000 0.505 122 A N 3.865 126.859 122.820 0.289 0.000 2.477 122 A HA 0.428 4.748 4.320 0.000 0.000 0.246 122 A C -0.199 177.594 177.584 0.347 0.000 1.078 122 A CA 0.327 52.591 52.037 0.379 0.000 0.770 122 A CB 0.818 20.127 19.000 0.516 0.000 1.011 122 A HN 0.584 nan 8.150 nan 0.000 0.494 123 Q N 1.399 121.406 119.800 0.344 0.000 2.327 123 Q HA 0.326 4.666 4.340 0.000 0.000 0.265 123 Q C -0.305 175.862 176.000 0.278 0.000 0.993 123 Q CA -0.553 55.374 55.803 0.206 0.000 0.885 123 Q CB 1.309 29.970 28.738 -0.128 0.000 1.379 123 Q HN 0.731 nan 8.270 nan 0.000 0.408 124 K N 0.811 121.406 120.400 0.323 0.000 2.128 124 K HA 0.011 4.331 4.320 0.000 0.000 0.202 124 K C 1.765 178.529 176.600 0.273 0.000 1.050 124 K CA 1.048 57.500 56.287 0.275 0.000 0.966 124 K CB 0.015 32.596 32.500 0.136 0.000 0.759 124 K HN 0.479 nan 8.250 nan 0.000 0.454 125 S N 1.419 117.304 115.700 0.308 0.000 2.359 125 S HA -0.150 4.320 4.470 0.000 0.000 0.223 125 S C 2.121 176.832 174.600 0.186 0.000 1.039 125 S CA 1.811 60.237 58.200 0.377 0.000 1.042 125 S CB -0.447 63.129 63.200 0.628 0.000 0.915 125 S HN 0.231 nan 8.310 nan 0.000 0.439 126 V N -1.480 118.323 119.914 -0.185 0.000 3.078 126 V HA 0.094 4.214 4.120 0.000 0.000 0.265 126 V C 1.565 177.221 176.094 -0.730 0.000 1.122 126 V CA 1.503 63.437 62.300 -0.609 0.000 1.141 126 V CB -1.339 29.802 31.823 -1.136 0.000 0.735 126 V HN 0.564 nan 8.190 nan 0.000 0.498 127 F N -0.231 119.679 119.950 -0.067 0.000 2.678 127 F HA 0.466 4.993 4.527 0.000 0.000 0.305 127 F C 1.080 176.850 175.800 -0.050 0.000 1.090 127 F CA -0.545 57.432 58.000 -0.039 0.000 1.272 127 F CB 0.244 39.260 39.000 0.025 0.000 1.060 127 F HN 0.031 nan 8.300 nan 0.000 0.576 128 L N 1.854 123.101 121.223 0.039 0.000 2.461 128 L HA 0.034 4.374 4.340 0.000 0.000 0.272 128 L C -1.221 175.498 176.870 -0.252 0.000 1.197 128 L CA -1.392 53.323 54.840 -0.210 0.000 0.836 128 L CB 0.399 42.440 42.059 -0.030 0.000 1.105 128 L HN -0.143 nan 8.230 nan 0.000 0.477 129 P HA -0.153 nan 4.420 nan 0.000 0.216 129 P C 1.492 178.728 177.300 -0.107 0.000 1.150 129 P CA 1.008 63.955 63.100 -0.254 0.000 0.837 129 P CB 0.257 31.789 31.700 -0.281 0.000 0.786 130 I N -1.247 119.296 120.570 -0.045 0.000 2.546 130 I HA -0.158 4.012 4.170 0.000 0.000 0.255 130 I C 1.865 178.062 176.117 0.133 0.000 1.163 130 I CA 1.720 63.068 61.300 0.079 0.000 1.457 130 I CB -1.029 37.047 38.000 0.125 0.000 1.092 130 I HN -0.065 nan 8.210 nan 0.000 0.434 131 T N -0.086 114.528 114.554 0.100 0.000 2.737 131 T HA -0.153 4.197 4.350 0.000 0.000 0.265 131 T C 1.847 176.539 174.700 -0.014 0.000 1.038 131 T CA 1.046 63.193 62.100 0.079 0.000 1.144 131 T CB -0.102 68.796 68.868 0.050 0.000 0.866 131 T HN 0.288 nan 8.240 nan 0.000 0.434 132 Q N 1.012 120.803 119.800 -0.015 0.000 2.124 132 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 132 Q C 2.253 178.200 176.000 -0.088 0.000 0.977 132 Q CA 1.291 57.066 55.803 -0.046 0.000 0.850 132 Q CB -0.313 28.410 28.738 -0.026 0.000 0.901 132 Q HN 0.502 nan 8.270 nan 0.000 0.429 133 K N 0.405 120.752 120.400 -0.088 0.000 2.001 133 K HA -0.086 4.234 4.320 0.000 0.000 0.208 133 K C 2.136 178.712 176.600 -0.040 0.000 1.048 133 K CA 0.977 57.155 56.287 -0.181 0.000 0.932 133 K CB 0.050 32.334 32.500 -0.359 0.000 0.715 133 K HN -0.042 nan 8.250 nan 0.000 0.437 134 V N 2.029 122.050 119.914 0.179 0.000 2.282 134 V HA -0.292 3.828 4.120 0.000 0.000 0.249 134 V C 2.421 178.543 176.094 0.046 0.000 1.057 134 V CA 2.104 64.562 62.300 0.263 0.000 1.032 134 V CB -0.456 31.507 31.823 0.233 0.000 0.645 134 V HN 0.422 nan 8.190 nan 0.000 0.447 135 K N -0.394 119.949 120.400 -0.096 0.000 2.283 135 K HA -0.096 4.224 4.320 0.000 0.000 0.202 135 K C 2.039 178.540 176.600 -0.165 0.000 1.048 135 K CA 1.229 57.382 56.287 -0.224 0.000 0.948 135 K CB -0.129 32.110 32.500 -0.434 0.000 0.742 135 K HN 0.482 nan 8.250 nan 0.000 0.458 136 A N 0.105 122.854 122.820 -0.119 0.000 1.935 136 A HA -0.032 4.288 4.320 0.000 0.000 0.214 136 A C 2.028 179.566 177.584 -0.076 0.000 1.178 136 A CA 1.393 53.365 52.037 -0.109 0.000 0.640 136 A CB -0.510 18.414 19.000 -0.127 0.000 0.825 136 A HN 0.306 nan 8.150 nan 0.000 0.447 137 T N 0.671 115.203 114.554 -0.037 0.000 2.708 137 T HA -0.130 4.220 4.350 0.000 0.000 0.266 137 T C 1.715 176.428 174.700 0.023 0.000 1.037 137 T CA 1.687 63.792 62.100 0.009 0.000 1.146 137 T CB -0.377 68.571 68.868 0.133 0.000 0.865 137 T HN 0.258 nan 8.240 nan 0.000 0.435 138 I N 1.317 121.898 120.570 0.018 0.000 2.208 138 I HA -0.149 4.021 4.170 0.000 0.000 0.245 138 I C 2.661 178.762 176.117 -0.027 0.000 1.097 138 I CA 1.165 62.463 61.300 -0.003 0.000 1.363 138 I CB -0.756 37.217 38.000 -0.044 0.000 1.051 138 I HN 0.154 nan 8.210 nan 0.000 0.413 139 Q N 0.717 120.485 119.800 -0.052 0.000 2.002 139 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 139 Q C 1.957 177.935 176.000 -0.036 0.000 0.988 139 Q CA 2.069 57.838 55.803 -0.057 0.000 0.843 139 Q CB -0.386 28.306 28.738 -0.077 0.000 0.908 139 Q HN 0.765 nan 8.270 nan 0.000 0.420 140 E N -1.104 119.076 120.200 -0.034 0.000 2.526 140 E HA 0.112 4.462 4.350 0.000 0.000 0.198 140 E C 0.847 177.442 176.600 -0.007 0.000 1.091 140 E CA 0.563 56.947 56.400 -0.026 0.000 0.880 140 E CB -0.238 29.440 29.700 -0.037 0.000 0.873 140 E HN 0.426 nan 8.360 nan 0.000 0.527 141 G N 0.429 109.230 108.800 0.002 0.000 2.159 141 G HA2 -0.350 3.610 3.960 0.000 0.000 0.256 141 G HA3 -0.350 3.610 3.960 0.000 0.000 0.256 141 G C 0.974 175.903 174.900 0.049 0.000 0.977 141 G CA 0.077 45.189 45.100 0.020 0.000 0.652 141 G HN 0.547 nan 8.290 nan 0.000 0.531 142 G N 0.077 108.909 108.800 0.055 0.000 2.545 142 G HA2 -0.115 3.845 3.960 0.000 0.000 0.222 142 G HA3 -0.115 3.845 3.960 0.000 0.000 0.222 142 G C 1.520 176.547 174.900 0.212 0.000 1.126 142 G CA 1.340 46.504 45.100 0.107 0.000 0.754 142 G HN 0.754 nan 8.290 nan 0.000 0.583 143 L N -0.259 121.064 121.223 0.166 0.000 2.664 143 L HA 0.343 4.683 4.340 0.000 0.000 0.233 143 L C 1.605 178.522 176.870 0.080 0.000 1.113 143 L CA 0.234 55.163 54.840 0.148 0.000 0.896 143 L CB -0.153 41.982 42.059 0.126 0.000 1.163 143 L HN 0.489 nan 8.230 nan 0.000 0.497 144 G N 1.002 109.840 108.800 0.064 0.000 2.499 144 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 144 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 144 G C -0.345 174.572 174.900 0.028 0.000 1.251 144 G CA -0.630 44.494 45.100 0.041 0.000 0.917 144 G HN 0.173 nan 8.290 nan 0.000 0.580 145 E N 0.718 120.932 120.200 0.024 0.000 2.289 145 E HA 0.362 4.712 4.350 0.000 0.000 0.278 145 E C 0.202 176.815 176.600 0.021 0.000 1.032 145 E CA -0.542 55.869 56.400 0.018 0.000 0.854 145 E CB 1.110 30.822 29.700 0.020 0.000 1.046 145 E HN 0.351 nan 8.360 nan 0.000 0.409 146 I N 4.370 124.944 120.570 0.008 0.000 2.416 146 I HA 0.022 4.192 4.170 0.000 0.000 0.288 146 I C 1.386 177.525 176.117 0.038 0.000 1.051 146 I CA 0.141 61.448 61.300 0.011 0.000 1.375 146 I CB 0.386 38.362 38.000 -0.039 0.000 1.407 146 I HN 0.511 nan 8.210 nan 0.000 0.516 147 L N 4.682 125.956 121.223 0.086 0.000 2.316 147 L HA 0.200 4.540 4.340 0.000 0.000 0.207 147 L C -0.012 177.013 176.870 0.259 0.000 1.070 147 L CA 0.395 55.316 54.840 0.135 0.000 0.820 147 L CB 0.177 42.303 42.059 0.112 0.000 0.992 147 L HN 0.553 nan 8.230 nan 0.000 0.466 148 W N 0.618 121.922 121.300 0.007 0.000 3.138 148 W HA 0.541 5.201 4.660 0.000 0.000 0.331 148 W C -1.370 175.157 176.519 0.012 0.000 1.166 148 W CA -1.227 56.135 57.345 0.028 0.000 1.212 148 W CB 1.438 30.916 29.460 0.030 0.000 1.399 148 W HN -0.269 nan 8.180 nan 0.000 0.514 149 V N 2.377 121.992 119.914 -0.497 0.000 2.962 149 V HA 0.872 4.992 4.120 0.000 0.000 0.313 149 V C -1.003 174.537 176.094 -0.924 0.000 1.099 149 V CA -1.042 60.931 62.300 -0.545 0.000 0.971 149 V CB 1.257 32.902 31.823 -0.297 0.000 1.028 149 V HN 0.689 nan 8.190 nan 0.000 0.430 150 Q N 1.426 120.805 119.800 -0.702 0.000 2.438 150 Q HA 0.732 5.072 4.340 0.000 0.000 0.272 150 Q C -1.626 174.217 176.000 -0.262 0.000 0.994 150 Q CA -0.441 55.018 55.803 -0.573 0.000 0.887 150 Q CB 1.995 30.196 28.738 -0.895 0.000 1.432 150 Q HN 0.995 nan 8.270 nan 0.000 0.392 151 S N 1.510 117.141 115.700 -0.114 0.000 2.521 151 S HA 0.766 5.236 4.470 0.000 0.000 0.295 151 S C -1.404 173.257 174.600 0.102 0.000 1.098 151 S CA -0.496 57.702 58.200 -0.003 0.000 0.999 151 S CB 1.777 64.967 63.200 -0.016 0.000 1.034 151 S HN 0.530 nan 8.310 nan 0.000 0.483 152 V N 4.157 124.160 119.914 0.149 0.000 2.444 152 V HA 0.594 4.714 4.120 0.000 0.000 0.294 152 V C -0.409 175.766 176.094 0.135 0.000 1.022 152 V CA -0.438 61.970 62.300 0.180 0.000 0.850 152 V CB 1.849 33.802 31.823 0.217 0.000 0.992 152 V HN 0.958 nan 8.190 nan 0.000 0.426 153 T N 4.108 118.652 114.554 -0.017 0.000 2.879 153 T HA 0.771 5.121 4.350 0.000 0.000 0.290 153 T C -0.456 174.062 174.700 -0.303 0.000 0.993 153 T CA -0.392 61.654 62.100 -0.089 0.000 0.975 153 T CB 1.657 70.412 68.868 -0.188 0.000 0.981 153 T HN 0.913 nan 8.240 nan 0.000 0.439 154 A N 3.120 125.844 122.820 -0.159 0.000 2.385 154 A HA 0.697 5.017 4.320 0.000 0.000 0.290 154 A C -1.693 175.937 177.584 0.077 0.000 1.094 154 A CA -0.727 51.214 52.037 -0.160 0.000 0.729 154 A CB 0.812 19.800 19.000 -0.020 0.000 1.194 154 A HN 0.680 nan 8.150 nan 0.000 0.442 155 Y N 2.844 123.093 120.300 -0.085 0.000 2.335 155 Y HA 0.394 4.944 4.550 0.000 0.000 0.339 155 Y C -1.897 173.953 175.900 -0.084 0.000 0.987 155 Y CA -2.591 55.458 58.100 -0.084 0.000 1.140 155 Y CB 0.938 39.325 38.460 -0.121 0.000 1.173 155 Y HN 0.499 nan 8.280 nan 0.000 0.486 156 P HA -0.184 nan 4.420 nan 0.000 0.216 156 P C -0.334 176.971 177.300 0.009 0.000 1.154 156 P CA 1.813 64.936 63.100 0.038 0.000 0.865 156 P CB 0.372 32.085 31.700 0.021 0.000 0.789 157 N N -3.401 115.298 118.700 -0.002 0.000 2.823 157 N HA 0.224 4.964 4.740 0.000 0.000 0.251 157 N C -0.480 174.980 175.510 -0.082 0.000 1.392 157 N CA -0.619 52.401 53.050 -0.050 0.000 0.864 157 N CB 1.833 40.306 38.487 -0.023 0.000 1.481 157 N HN -0.193 nan 8.380 nan 0.000 0.508 158 V N -3.032 116.738 119.914 -0.240 0.000 3.159 158 V HA 0.204 4.324 4.120 0.000 0.000 0.333 158 V C 0.800 176.704 176.094 -0.318 0.000 1.424 158 V CA 0.384 62.438 62.300 -0.411 0.000 1.125 158 V CB -0.707 30.445 31.823 -1.118 0.000 1.075 158 V HN 0.760 nan 8.190 nan 0.000 0.482 159 D N 0.888 121.226 120.400 -0.104 0.000 2.311 159 D HA -0.305 4.335 4.640 0.000 0.000 0.212 159 D C 1.799 178.068 176.300 -0.052 0.000 0.972 159 D CA 1.813 55.777 54.000 -0.060 0.000 0.887 159 D CB -0.707 40.093 40.800 0.001 0.000 0.915 159 D HN 0.735 nan 8.370 nan 0.000 0.497 160 H N 0.529 119.520 119.070 -0.132 0.000 2.546 160 H HA 0.055 4.611 4.556 0.000 0.000 0.277 160 H C 0.462 175.706 175.328 -0.140 0.000 1.004 160 H CA 0.234 56.217 56.048 -0.108 0.000 1.231 160 H CB -0.384 29.315 29.762 -0.105 0.000 1.382 160 H HN 0.249 nan 8.280 nan 0.000 0.580 161 I N 4.633 124.785 120.570 -0.696 0.000 2.395 161 I HA 0.121 4.291 4.170 0.000 0.000 0.282 161 I C -1.459 174.335 176.117 -0.537 0.000 1.107 161 I CA -1.918 58.925 61.300 -0.762 0.000 1.210 161 I CB 1.354 38.741 38.000 -1.021 0.000 1.456 161 I HN -0.058 nan 8.210 nan 0.000 0.504 162 P HA -0.190 nan 4.420 nan 0.000 0.219 162 P C 0.971 178.293 177.300 0.037 0.000 1.144 162 P CA 1.763 64.834 63.100 -0.049 0.000 0.806 162 P CB -0.047 31.693 31.700 0.065 0.000 0.771 163 W N -2.966 118.343 121.300 0.015 0.000 3.220 163 W HA 0.253 4.913 4.660 0.000 0.000 0.328 163 W C 1.401 177.904 176.519 -0.025 0.000 1.205 163 W CA -0.868 56.480 57.345 0.005 0.000 1.773 163 W CB -1.650 27.798 29.460 -0.019 0.000 1.086 163 W HN -0.216 nan 8.180 nan 0.000 0.622 164 F N 2.100 121.762 119.950 -0.479 0.000 2.106 164 F HA -0.293 4.234 4.527 0.000 0.000 0.299 164 F C 1.256 176.823 175.800 -0.388 0.000 1.082 164 F CA 1.996 59.657 58.000 -0.566 0.000 1.244 164 F CB -0.588 37.934 39.000 -0.796 0.000 0.997 164 F HN -0.160 nan 8.300 nan 0.000 0.486 165 Y N -0.989 119.353 120.300 0.070 0.000 2.583 165 Y HA 0.205 4.755 4.550 0.000 0.000 0.294 165 Y C 0.728 176.623 175.900 -0.008 0.000 1.170 165 Y CA -0.118 57.997 58.100 0.025 0.000 1.265 165 Y CB -0.042 38.494 38.460 0.127 0.000 1.119 165 Y HN -0.100 nan 8.280 nan 0.000 0.522 166 S N 0.742 116.499 115.700 0.095 0.000 2.448 166 S HA 0.224 4.694 4.470 0.000 0.000 0.320 166 S C 1.184 175.766 174.600 -0.030 0.000 1.071 166 S CA -0.781 57.453 58.200 0.056 0.000 1.113 166 S CB 0.790 64.053 63.200 0.106 0.000 0.972 166 S HN 0.319 nan 8.310 nan 0.000 0.465 167 R N 3.402 123.835 120.500 -0.112 0.000 2.189 167 R HA -0.023 4.317 4.340 0.000 0.000 0.223 167 R C 1.616 177.824 176.300 -0.153 0.000 1.092 167 R CA 1.406 57.404 56.100 -0.170 0.000 0.989 167 R CB -0.536 29.604 30.300 -0.266 0.000 0.876 167 R HN 0.902 nan 8.270 nan 0.000 0.457 168 E N -0.175 119.957 120.200 -0.113 0.000 2.118 168 E HA -0.113 4.237 4.350 0.000 0.000 0.195 168 E C 0.338 176.810 176.600 -0.212 0.000 0.992 168 E CA 1.196 57.519 56.400 -0.128 0.000 0.804 168 E CB 0.062 29.717 29.700 -0.074 0.000 0.741 168 E HN 0.346 nan 8.360 nan 0.000 0.458 169 A N -0.757 121.935 122.820 -0.213 0.000 2.326 169 A HA 0.529 4.849 4.320 0.000 0.000 0.303 169 A C 0.987 178.327 177.584 -0.406 0.000 1.164 169 A CA 0.048 51.851 52.037 -0.390 0.000 0.929 169 A CB 0.670 19.375 19.000 -0.493 0.000 1.363 169 A HN 0.209 nan 8.150 nan 0.000 0.498 170 G N -0.018 108.474 108.800 -0.514 0.000 3.302 170 G HA2 0.381 4.341 3.960 0.000 0.000 0.220 170 G HA3 0.381 4.341 3.960 0.000 0.000 0.220 170 G C 0.706 175.621 174.900 0.025 0.000 1.297 170 G CA 0.458 45.245 45.100 -0.523 0.000 1.213 170 G HN 1.080 nan 8.290 nan 0.000 0.508 171 G N -0.662 108.214 108.800 0.126 0.000 2.559 171 G HA2 0.573 4.533 3.960 0.000 0.000 0.235 171 G HA3 0.573 4.533 3.960 0.000 0.000 0.235 171 G C 0.564 175.383 174.900 -0.134 0.000 1.266 171 G CA 0.452 45.571 45.100 0.032 0.000 0.847 171 G HN 1.341 nan 8.290 nan 0.000 0.583 172 G N -0.813 107.554 108.800 -0.720 0.000 2.640 172 G HA2 0.390 4.350 3.960 0.000 0.000 0.686 172 G HA3 0.390 4.350 3.960 0.000 0.000 0.686 172 G C 0.742 175.546 174.900 -0.160 0.000 1.229 172 G CA 0.248 45.101 45.100 -0.412 0.000 0.796 172 G HN 1.714 nan 8.290 nan 0.000 0.654 173 A N 0.831 123.696 122.820 0.075 0.000 1.908 173 A HA 0.077 4.397 4.320 0.000 0.000 0.218 173 A C 2.576 180.250 177.584 0.151 0.000 1.181 173 A CA 2.786 54.950 52.037 0.211 0.000 0.627 173 A CB -0.327 18.758 19.000 0.142 0.000 0.818 173 A HN 1.910 nan 8.150 nan 0.000 0.445 174 L N -0.821 120.524 121.223 0.203 0.000 2.027 174 L HA -0.143 4.197 4.340 0.000 0.000 0.206 174 L C 2.256 179.294 176.870 0.279 0.000 1.074 174 L CA 2.554 57.507 54.840 0.188 0.000 0.745 174 L CB -0.925 41.214 42.059 0.134 0.000 0.898 174 L HN 0.575 nan 8.230 nan 0.000 0.433 175 H N -1.276 118.021 119.070 0.378 0.000 2.352 175 H HA -0.112 4.444 4.556 0.000 0.000 0.299 175 H C 2.041 177.461 175.328 0.153 0.000 1.097 175 H CA 0.939 57.093 56.048 0.175 0.000 1.311 175 H CB -0.189 29.544 29.762 -0.048 0.000 1.377 175 H HN 0.540 nan 8.280 nan 0.000 0.504 176 G N -1.283 107.686 108.800 0.281 0.000 2.394 176 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 176 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 176 G C 1.400 176.392 174.900 0.154 0.000 1.165 176 G CA 1.053 46.289 45.100 0.228 0.000 0.784 176 G HN 0.312 nan 8.290 nan 0.000 0.535 177 S N -0.627 115.138 115.700 0.107 0.000 2.733 177 S HA 0.230 4.700 4.470 0.000 0.000 0.247 177 S C 2.046 176.699 174.600 0.089 0.000 1.043 177 S CA 0.298 58.508 58.200 0.017 0.000 1.066 177 S CB 0.903 64.022 63.200 -0.134 0.000 1.045 177 S HN 0.448 nan 8.310 nan 0.000 0.586 178 G N 2.863 111.742 108.800 0.131 0.000 2.418 178 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 178 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 178 G C 1.616 176.638 174.900 0.203 0.000 1.158 178 G CA 1.381 46.566 45.100 0.142 0.000 0.771 178 G HN 0.626 nan 8.290 nan 0.000 0.545 179 S N -0.008 115.843 115.700 0.251 0.000 2.370 179 S HA -0.196 4.274 4.470 0.000 0.000 0.226 179 S C 2.153 176.949 174.600 0.327 0.000 1.033 179 S CA 1.427 59.789 58.200 0.271 0.000 1.011 179 S CB -0.659 62.712 63.200 0.285 0.000 0.852 179 S HN 0.346 nan 8.310 nan 0.000 0.457 180 Y N 2.979 123.408 120.300 0.214 0.000 2.089 180 Y HA 0.079 4.629 4.550 0.000 0.000 0.282 180 Y C -0.369 175.771 175.900 0.399 0.000 1.139 180 Y CA 0.940 59.246 58.100 0.343 0.000 1.123 180 Y CB -1.787 36.893 38.460 0.366 0.000 0.980 180 Y HN 0.287 nan 8.280 nan 0.000 0.493 181 P HA -0.172 nan 4.420 nan 0.000 0.216 181 P C 1.791 179.167 177.300 0.125 0.000 1.153 181 P CA 1.218 64.388 63.100 0.116 0.000 0.848 181 P CB -0.055 31.734 31.700 0.148 0.000 0.787 182 L N -0.596 120.731 121.223 0.174 0.000 2.127 182 L HA -0.193 4.147 4.340 0.000 0.000 0.211 182 L C 2.143 179.107 176.870 0.157 0.000 1.089 182 L CA 1.986 56.916 54.840 0.151 0.000 0.757 182 L CB -1.082 41.059 42.059 0.136 0.000 0.899 182 L HN -0.010 nan 8.230 nan 0.000 0.434 183 Q N -3.246 116.644 119.800 0.150 0.000 2.297 183 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 183 Q C 1.928 178.001 176.000 0.123 0.000 0.931 183 Q CA 0.788 56.650 55.803 0.098 0.000 0.885 183 Q CB -0.136 28.608 28.738 0.011 0.000 0.991 183 Q HN 0.521 nan 8.270 nan 0.000 0.498 184 Y N 1.608 121.913 120.300 0.009 0.000 2.114 184 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 184 Y C 1.823 177.722 175.900 -0.002 0.000 1.143 184 Y CA 1.476 59.572 58.100 -0.008 0.000 1.135 184 Y CB 0.019 38.387 38.460 -0.154 0.000 0.980 184 Y HN -0.004 nan 8.280 nan 0.000 0.499 185 L N -0.079 121.284 121.223 0.235 0.000 2.046 185 L HA -0.276 4.064 4.340 0.000 0.000 0.208 185 L C 2.532 179.433 176.870 0.052 0.000 1.077 185 L CA 1.478 56.383 54.840 0.109 0.000 0.747 185 L CB -0.787 41.367 42.059 0.158 0.000 0.896 185 L HN 0.341 nan 8.230 nan 0.000 0.432 186 Q N -0.782 119.141 119.800 0.206 0.000 2.096 186 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 186 Q C 2.184 178.233 176.000 0.082 0.000 0.982 186 Q CA 2.073 57.997 55.803 0.203 0.000 0.850 186 Q CB -0.416 28.445 28.738 0.203 0.000 0.901 186 Q HN 0.493 nan 8.270 nan 0.000 0.422 187 Y N 1.406 121.649 120.300 -0.095 0.000 2.200 187 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 187 Y C 2.144 177.914 175.900 -0.217 0.000 1.137 187 Y CA 1.359 59.354 58.100 -0.176 0.000 1.163 187 Y CB -0.133 38.167 38.460 -0.266 0.000 0.988 187 Y HN -0.000 nan 8.280 nan 0.000 0.518 188 V N -2.241 117.448 119.914 -0.376 0.000 3.217 188 V HA -0.040 4.080 4.120 0.000 0.000 0.264 188 V C 1.409 177.323 176.094 -0.300 0.000 1.135 188 V CA 1.201 63.238 62.300 -0.439 0.000 1.142 188 V CB -0.442 31.190 31.823 -0.319 0.000 0.754 188 V HN 0.294 nan 8.190 nan 0.000 0.484 189 L N 1.194 122.263 121.223 -0.256 0.000 2.638 189 L HA 0.615 4.955 4.340 0.000 0.000 0.232 189 L C 2.048 178.816 176.870 -0.171 0.000 1.099 189 L CA 1.045 55.742 54.840 -0.237 0.000 0.883 189 L CB -0.328 41.508 42.059 -0.370 0.000 1.136 189 L HN 0.532 nan 8.230 nan 0.000 0.492 190 G N 0.164 108.870 108.800 -0.156 0.000 2.180 190 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 190 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 190 G C 0.574 175.459 174.900 -0.024 0.000 0.989 190 G CA 0.779 45.824 45.100 -0.091 0.000 0.692 190 G HN 0.381 nan 8.290 nan 0.000 0.526 191 K N -0.019 120.378 120.400 -0.004 0.000 2.208 191 K HA 0.591 4.911 4.320 0.000 0.000 0.247 191 K C -0.066 176.655 176.600 0.201 0.000 0.953 191 K CA -0.789 55.550 56.287 0.086 0.000 0.837 191 K CB 2.037 34.588 32.500 0.085 0.000 1.131 191 K HN 0.253 nan 8.250 nan 0.000 0.431 192 E N 2.356 122.668 120.200 0.186 0.000 2.248 192 E HA 0.189 4.540 4.350 0.000 0.000 0.272 192 E C -0.475 176.215 176.600 0.150 0.000 1.008 192 E CA -0.733 55.762 56.400 0.158 0.000 0.856 192 E CB 0.858 30.607 29.700 0.082 0.000 1.120 192 E HN 0.353 nan 8.360 nan 0.000 0.397 193 I N 3.916 124.501 120.570 0.026 0.000 2.533 193 I HA -0.075 4.095 4.170 0.000 0.000 0.284 193 I C 1.180 177.238 176.117 -0.099 0.000 1.109 193 I CA 0.800 61.989 61.300 -0.184 0.000 1.412 193 I CB 1.012 38.886 38.000 -0.209 0.000 1.396 193 I HN 0.728 nan 8.210 nan 0.000 0.543 194 Q N 5.009 124.742 119.800 -0.111 0.000 2.349 194 Q HA 0.087 4.427 4.340 0.000 0.000 0.209 194 Q C -0.185 175.780 176.000 -0.058 0.000 0.920 194 Q CA 0.492 56.267 55.803 -0.047 0.000 0.901 194 Q CB 0.815 29.549 28.738 -0.008 0.000 1.021 194 Q HN 0.761 nan 8.270 nan 0.000 0.519 195 E N -0.730 119.417 120.200 -0.089 0.000 2.375 195 E HA 0.564 4.914 4.350 0.000 0.000 0.280 195 E C -1.556 175.008 176.600 -0.061 0.000 0.972 195 E CA -0.773 55.590 56.400 -0.062 0.000 0.782 195 E CB 2.303 31.984 29.700 -0.030 0.000 1.229 195 E HN -0.099 nan 8.360 nan 0.000 0.439 196 V N 1.384 121.288 119.914 -0.017 0.000 2.752 196 V HA 0.649 4.769 4.120 0.000 0.000 0.302 196 V C -1.422 174.747 176.094 0.125 0.000 1.133 196 V CA 0.248 62.586 62.300 0.063 0.000 0.919 196 V CB 1.969 33.855 31.823 0.104 0.000 1.026 196 V HN 0.999 nan 8.190 nan 0.000 0.429 197 T N 3.022 117.694 114.554 0.196 0.000 2.901 197 T HA 1.018 5.368 4.350 0.000 0.000 0.293 197 T C -0.031 174.889 174.700 0.366 0.000 1.084 197 T CA -0.318 61.926 62.100 0.241 0.000 1.008 197 T CB 1.937 70.883 68.868 0.129 0.000 1.170 197 T HN 1.529 nan 8.240 nan 0.000 0.509 198 G N 0.077 109.144 108.800 0.445 0.000 2.554 198 G HA2 0.686 4.646 3.960 0.000 0.000 0.306 198 G HA3 0.686 4.646 3.960 0.000 0.000 0.306 198 G C -1.157 173.930 174.900 0.312 0.000 1.320 198 G CA -0.306 44.999 45.100 0.341 0.000 0.800 198 G HN 1.219 nan 8.290 nan 0.000 0.481 199 T N -2.724 111.943 114.554 0.188 0.000 2.903 199 T HA 0.916 5.266 4.350 0.000 0.000 0.299 199 T C -0.387 174.286 174.700 -0.045 0.000 1.093 199 T CA -0.052 62.104 62.100 0.094 0.000 1.002 199 T CB 1.882 70.781 68.868 0.050 0.000 1.127 199 T HN 2.166 nan 8.240 nan 0.000 0.488 200 A N 1.228 123.917 122.820 -0.218 0.000 2.587 200 A HA 0.843 5.163 4.320 0.000 0.000 0.293 200 A C -0.522 176.942 177.584 -0.201 0.000 1.087 200 A CA -1.009 50.778 52.037 -0.416 0.000 0.692 200 A CB 1.509 19.668 19.000 -1.402 0.000 1.291 200 A HN 0.930 nan 8.150 nan 0.000 0.407 201 T N 1.481 115.976 114.554 -0.098 0.000 2.807 201 T HA 0.746 5.096 4.350 0.000 0.000 0.279 201 T C -1.032 173.723 174.700 0.091 0.000 0.993 201 T CA -0.108 61.944 62.100 -0.080 0.000 0.970 201 T CB 0.622 69.475 68.868 -0.025 0.000 0.950 201 T HN 1.226 nan 8.240 nan 0.000 0.441 202 Y N -0.562 119.686 120.300 -0.088 0.000 2.687 202 Y HA 0.593 5.143 4.550 0.000 0.000 0.338 202 Y C -1.498 174.438 175.900 0.059 0.000 1.189 202 Y CA -1.436 56.688 58.100 0.039 0.000 1.097 202 Y CB 0.922 39.449 38.460 0.111 0.000 1.342 202 Y HN 0.275 nan 8.280 nan 0.000 0.461 203 Q N 2.200 122.156 119.800 0.259 0.000 2.293 203 Q HA 0.296 4.636 4.340 0.000 0.000 0.261 203 Q C -0.755 175.454 176.000 0.347 0.000 0.960 203 Q CA -0.858 55.036 55.803 0.153 0.000 0.882 203 Q CB 2.082 30.860 28.738 0.066 0.000 1.275 203 Q HN 0.725 nan 8.270 nan 0.000 0.445 204 Q N 0.176 120.152 119.800 0.293 0.000 2.304 204 Q HA 0.102 4.442 4.340 0.000 0.000 0.301 204 Q C 0.842 177.021 176.000 0.300 0.000 1.063 204 Q CA 1.495 57.530 55.803 0.387 0.000 0.947 204 Q CB 0.473 29.361 28.738 0.249 0.000 1.201 204 Q HN 0.983 nan 8.270 nan 0.000 0.389 205 G N 0.794 109.793 108.800 0.331 0.000 2.176 205 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 205 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 205 G C 0.151 175.103 174.900 0.086 0.000 0.979 205 G CA 0.319 45.517 45.100 0.163 0.000 0.641 205 G HN 0.935 nan 8.290 nan 0.000 0.530 206 A N -0.890 122.009 122.820 0.132 0.000 2.437 206 A HA 1.003 5.323 4.320 0.000 0.000 0.288 206 A C 0.447 178.042 177.584 0.019 0.000 1.201 206 A CA 0.751 52.854 52.037 0.109 0.000 0.795 206 A CB 0.941 20.032 19.000 0.151 0.000 1.359 206 A HN 1.673 nan 8.150 nan 0.000 0.435 207 T N -1.036 113.607 114.554 0.147 0.000 2.884 207 T HA 0.500 4.850 4.350 0.000 0.000 0.277 207 T C -0.364 174.594 174.700 0.431 0.000 0.976 207 T CA -0.183 61.995 62.100 0.130 0.000 0.956 207 T CB 0.673 69.542 68.868 0.001 0.000 1.113 207 T HN 0.717 nan 8.240 nan 0.000 0.554 208 D N 0.610 121.241 120.400 0.385 0.000 2.343 208 D HA 0.092 4.732 4.640 0.000 0.000 0.255 208 D C 1.220 177.696 176.300 0.295 0.000 1.187 208 D CA -0.304 53.843 54.000 0.245 0.000 0.875 208 D CB 1.461 42.165 40.800 -0.160 0.000 1.136 208 D HN 0.627 nan 8.370 nan 0.000 0.469 209 S N 2.025 117.943 115.700 0.363 0.000 2.428 209 S HA -0.134 4.336 4.470 0.000 0.000 0.230 209 S C 0.859 175.578 174.600 0.198 0.000 1.014 209 S CA 0.530 58.975 58.200 0.408 0.000 0.957 209 S CB -0.335 63.066 63.200 0.335 0.000 0.784 209 S HN 0.825 nan 8.310 nan 0.000 0.499 210 Q N -0.799 119.055 119.800 0.090 0.000 2.633 210 Q HA 0.591 4.931 4.340 0.000 0.000 0.289 210 Q C -1.576 174.397 176.000 -0.045 0.000 0.940 210 Q CA -1.064 54.731 55.803 -0.013 0.000 0.785 210 Q CB 1.474 30.232 28.738 0.033 0.000 1.467 210 Q HN 0.651 nan 8.270 nan 0.000 0.401 211 C N -0.125 119.150 119.300 -0.042 0.000 3.284 211 C HA 0.757 5.217 4.460 0.000 0.000 0.338 211 C C -1.675 173.414 174.990 0.165 0.000 1.237 211 C CA -0.663 58.345 59.018 -0.017 0.000 1.276 211 C CB 1.642 29.309 27.740 -0.122 0.000 1.601 211 C HN 0.963 nan 8.230 nan 0.000 0.494 212 N N 2.233 121.034 118.700 0.167 0.000 2.519 212 N HA 0.455 5.195 4.740 0.000 0.000 0.286 212 N C -1.555 174.029 175.510 0.123 0.000 1.079 212 N CA -0.313 52.875 53.050 0.230 0.000 0.878 212 N CB 1.250 39.854 38.487 0.195 0.000 1.375 212 N HN 0.754 nan 8.380 nan 0.000 0.514 213 L N 2.216 123.500 121.223 0.101 0.000 2.292 213 L HA 0.536 4.876 4.340 0.000 0.000 0.284 213 L C 0.767 177.712 176.870 0.126 0.000 1.065 213 L CA -0.672 54.221 54.840 0.088 0.000 0.806 213 L CB 0.692 42.769 42.059 0.031 0.000 1.175 213 L HN 0.527 nan 8.230 nan 0.000 0.431 214 A N 5.553 128.459 122.820 0.144 0.000 2.274 214 A HA 0.773 5.093 4.320 0.000 0.000 0.309 214 A C -0.326 177.321 177.584 0.105 0.000 1.226 214 A CA -0.340 51.781 52.037 0.140 0.000 0.853 214 A CB 0.560 19.638 19.000 0.131 0.000 1.146 214 A HN 0.679 nan 8.150 nan 0.000 0.518 215 L N 1.383 122.660 121.223 0.091 0.000 2.309 215 L HA 0.743 5.083 4.340 0.000 0.000 0.261 215 L C -0.126 176.740 176.870 -0.006 0.000 1.021 215 L CA -0.741 54.085 54.840 -0.023 0.000 0.823 215 L CB 2.324 44.317 42.059 -0.110 0.000 1.366 215 L HN 0.763 nan 8.230 nan 0.000 0.423 216 K N 0.840 121.144 120.400 -0.159 0.000 2.535 216 K HA 0.602 4.922 4.320 0.000 0.000 0.251 216 K C -1.823 174.660 176.600 -0.194 0.000 0.942 216 K CA -0.432 55.832 56.287 -0.038 0.000 0.798 216 K CB 1.590 34.101 32.500 0.018 0.000 1.267 216 K HN 0.319 nan 8.250 nan 0.000 0.434 217 F N 1.429 121.409 119.950 0.050 0.000 2.518 217 F HA 0.469 4.996 4.527 0.000 0.000 0.338 217 F C 1.599 177.417 175.800 0.031 0.000 1.065 217 F CA -0.142 57.880 58.000 0.036 0.000 1.012 217 F CB 1.173 40.191 39.000 0.030 0.000 1.297 217 F HN 0.741 nan 8.300 nan 0.000 0.489 218 A N 0.390 123.365 122.820 0.258 0.000 1.894 218 A HA -0.214 4.107 4.320 0.000 0.000 0.220 218 A C 0.102 177.756 177.584 0.117 0.000 1.237 218 A CA 1.983 54.105 52.037 0.141 0.000 0.660 218 A CB -1.002 18.067 19.000 0.115 0.000 0.835 218 A HN 0.731 nan 8.150 nan 0.000 0.461 219 E N -2.846 117.425 120.200 0.118 0.000 2.255 219 E HA 0.501 4.851 4.350 0.000 0.000 0.256 219 E C 0.239 176.889 176.600 0.084 0.000 0.887 219 E CA -0.287 56.164 56.400 0.084 0.000 0.782 219 E CB 0.941 30.672 29.700 0.052 0.000 1.214 219 E HN 0.945 nan 8.360 nan 0.000 0.417 220 G N 2.886 111.741 108.800 0.091 0.000 2.180 220 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 220 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 220 G C 0.120 175.092 174.900 0.120 0.000 0.989 220 G CA 0.833 45.987 45.100 0.090 0.000 0.692 220 G HN 0.520 nan 8.290 nan 0.000 0.526 221 T N 0.742 115.399 114.554 0.171 0.000 2.797 221 T HA 0.673 5.023 4.350 0.000 0.000 0.279 221 T C 0.404 175.334 174.700 0.383 0.000 0.991 221 T CA -0.507 61.722 62.100 0.215 0.000 0.979 221 T CB 1.972 70.879 68.868 0.064 0.000 0.943 221 T HN 0.292 nan 8.240 nan 0.000 0.444 222 L N 1.697 123.146 121.223 0.377 0.000 2.331 222 L HA 0.949 5.290 4.340 0.000 0.000 0.268 222 L C 0.708 177.857 176.870 0.465 0.000 1.015 222 L CA -0.872 54.225 54.840 0.428 0.000 0.807 222 L CB 1.806 44.107 42.059 0.402 0.000 1.293 222 L HN 0.813 nan 8.230 nan 0.000 0.451 223 G N 0.047 109.070 108.800 0.372 0.000 2.660 223 G HA2 0.308 4.268 3.960 0.000 0.000 0.290 223 G HA3 0.308 4.268 3.960 0.000 0.000 0.290 223 G C -2.200 172.792 174.900 0.152 0.000 1.432 223 G CA -0.403 44.764 45.100 0.112 0.000 0.807 223 G HN 0.502 nan 8.290 nan 0.000 0.485 224 N N 0.050 118.739 118.700 -0.018 0.000 2.425 224 N HA 0.406 5.146 4.740 0.000 0.000 0.289 224 N C -1.618 173.917 175.510 0.043 0.000 1.074 224 N CA -0.440 52.677 53.050 0.112 0.000 0.905 224 N CB 2.123 40.787 38.487 0.294 0.000 1.586 224 N HN 0.408 nan 8.380 nan 0.000 0.490 225 I N 3.404 124.031 120.570 0.095 0.000 2.406 225 I HA 0.422 4.592 4.170 0.000 0.000 0.290 225 I C -1.023 175.205 176.117 0.185 0.000 0.999 225 I CA -0.867 60.491 61.300 0.096 0.000 1.124 225 I CB 1.685 39.722 38.000 0.062 0.000 1.289 225 I HN 0.446 nan 8.210 nan 0.000 0.441 226 F N 7.937 127.891 119.950 0.007 0.000 2.507 226 F HA 0.654 5.181 4.527 0.000 0.000 0.328 226 F C -1.141 174.648 175.800 -0.020 0.000 1.136 226 F CA -0.552 57.448 58.000 -0.001 0.000 0.930 226 F CB 1.097 40.106 39.000 0.016 0.000 1.166 226 F HN 0.202 nan 8.300 nan 0.000 0.436 227 I N 5.492 125.630 120.570 -0.721 0.000 2.466 227 I HA 0.381 4.551 4.170 0.000 0.000 0.289 227 I C -1.134 174.438 176.117 -0.908 0.000 1.026 227 I CA -0.649 60.234 61.300 -0.696 0.000 1.078 227 I CB 2.195 39.986 38.000 -0.349 0.000 1.249 227 I HN 0.645 nan 8.210 nan 0.000 0.429 228 N N 4.437 122.638 118.700 -0.831 0.000 2.357 228 N HA 0.719 5.459 4.740 0.000 0.000 0.284 228 N C -1.957 173.365 175.510 -0.313 0.000 1.236 228 N CA -0.523 52.213 53.050 -0.523 0.000 0.774 228 N CB 2.439 40.647 38.487 -0.466 0.000 1.534 228 N HN 0.219 nan 8.380 nan 0.000 0.478 229 V N 1.530 121.357 119.914 -0.145 0.000 2.443 229 V HA 0.772 4.892 4.120 0.000 0.000 0.293 229 V C 0.848 176.923 176.094 -0.031 0.000 1.021 229 V CA 0.255 62.488 62.300 -0.111 0.000 0.848 229 V CB 0.660 32.387 31.823 -0.161 0.000 0.998 229 V HN 1.096 nan 8.190 nan 0.000 0.424 230 G N 4.445 113.237 108.800 -0.013 0.000 2.480 230 G HA2 -0.113 3.847 3.960 0.000 0.000 0.193 230 G HA3 -0.113 3.847 3.960 0.000 0.000 0.193 230 G C -0.171 174.748 174.900 0.032 0.000 1.004 230 G CA -0.372 44.738 45.100 0.017 0.000 0.696 230 G HN 0.507 nan 8.290 nan 0.000 0.478 231 L N 0.288 121.535 121.223 0.039 0.000 2.375 231 L HA 0.623 4.963 4.340 0.000 0.000 0.268 231 L C 1.110 178.011 176.870 0.052 0.000 1.058 231 L CA -0.756 54.119 54.840 0.058 0.000 0.803 231 L CB 1.427 43.545 42.059 0.098 0.000 1.212 231 L HN -0.005 nan 8.230 nan 0.000 0.451 232 K N 1.698 122.130 120.400 0.052 0.000 2.414 232 K HA 0.283 4.603 4.320 0.000 0.000 0.204 232 K C 0.227 176.860 176.600 0.056 0.000 1.026 232 K CA -0.219 56.097 56.287 0.049 0.000 1.108 232 K CB 0.212 32.733 32.500 0.035 0.000 0.855 232 K HN 0.492 nan 8.250 nan 0.000 0.517 233 I N -0.301 120.310 120.570 0.069 0.000 2.993 233 I HA 0.185 4.356 4.170 0.000 0.000 0.286 233 I C -2.289 173.876 176.117 0.081 0.000 1.215 233 I CA -1.909 59.435 61.300 0.074 0.000 1.393 233 I CB -0.088 37.970 38.000 0.097 0.000 1.371 233 I HN -0.185 nan 8.210 nan 0.000 0.602 234 P HA 0.218 nan 4.420 nan 0.000 0.274 234 P C -1.070 176.294 177.300 0.108 0.000 1.237 234 P CA -0.407 62.739 63.100 0.076 0.000 0.793 234 P CB 0.799 32.526 31.700 0.046 0.000 0.977 235 S N 1.211 116.990 115.700 0.133 0.000 2.410 235 S HA 0.313 4.783 4.470 0.000 0.000 0.304 235 S C -0.180 174.512 174.600 0.153 0.000 1.095 235 S CA -0.436 57.880 58.200 0.193 0.000 1.089 235 S CB 0.049 63.457 63.200 0.346 0.000 0.968 235 S HN 0.379 nan 8.310 nan 0.000 0.480 239 I N 1.948 122.479 120.570 -0.064 0.000 2.359 239 I HA 0.480 4.651 4.170 0.000 0.000 0.294 239 I C 0.136 176.252 176.117 -0.001 0.000 0.987 239 I CA -0.797 60.469 61.300 -0.056 0.000 1.225 239 I CB 0.934 38.915 38.000 -0.033 0.000 1.366 239 I HN 0.724 nan 8.210 nan 0.000 0.466 240 C N 5.343 124.669 119.300 0.045 0.000 2.316 240 C HA 0.750 5.210 4.460 0.000 0.000 0.324 240 C C 0.813 175.848 174.990 0.074 0.000 1.226 240 C CA -0.577 58.495 59.018 0.090 0.000 1.450 240 C CB 0.476 28.342 27.740 0.210 0.000 2.123 240 C HN 0.992 nan 8.230 nan 0.000 0.454 241 G N 1.456 110.281 108.800 0.041 0.000 2.509 241 G HA2 0.522 4.482 3.960 0.000 0.000 0.328 241 G HA3 0.522 4.482 3.960 0.000 0.000 0.328 241 G C 0.868 175.786 174.900 0.031 0.000 1.194 241 G CA 0.160 45.283 45.100 0.039 0.000 0.967 241 G HN 0.696 nan 8.290 nan 0.000 0.488 242 T N -2.412 112.160 114.554 0.030 0.000 3.051 242 T HA 0.010 4.360 4.350 0.000 0.000 0.269 242 T C 1.325 176.035 174.700 0.017 0.000 1.127 242 T CA 1.165 63.278 62.100 0.022 0.000 1.107 242 T CB -0.066 68.815 68.868 0.022 0.000 0.898 242 T HN 0.498 nan 8.240 nan 0.000 0.517 243 K N -0.021 120.393 120.400 0.022 0.000 2.481 243 K HA 0.490 4.810 4.320 0.000 0.000 0.210 243 K C 0.753 177.351 176.600 -0.003 0.000 1.161 243 K CA -0.085 56.215 56.287 0.023 0.000 1.023 243 K CB 1.634 34.165 32.500 0.051 0.000 0.971 243 K HN 0.402 nan 8.250 nan 0.000 0.577 244 G N 0.988 109.771 108.800 -0.029 0.000 2.451 244 G HA2 0.237 4.197 3.960 0.000 0.000 0.292 244 G HA3 0.237 4.197 3.960 0.000 0.000 0.292 244 G C -2.206 172.607 174.900 -0.144 0.000 1.427 244 G CA -0.527 44.480 45.100 -0.155 0.000 0.792 244 G HN -0.008 nan 8.290 nan 0.000 0.498 245 Q N -0.984 118.647 119.800 -0.282 0.000 2.456 245 Q HA 0.788 5.128 4.340 0.000 0.000 0.283 245 Q C -1.729 174.161 176.000 -0.184 0.000 1.084 245 Q CA -0.909 54.796 55.803 -0.163 0.000 0.801 245 Q CB 2.454 31.121 28.738 -0.118 0.000 1.434 245 Q HN 0.552 nan 8.270 nan 0.000 0.419 246 I N 2.366 122.884 120.570 -0.086 0.000 2.534 246 I HA 0.407 4.577 4.170 0.000 0.000 0.288 246 I C -1.170 174.913 176.117 -0.057 0.000 1.077 246 I CA -0.980 60.258 61.300 -0.103 0.000 1.051 246 I CB 2.342 40.296 38.000 -0.076 0.000 1.234 246 I HN 0.391 nan 8.210 nan 0.000 0.425 247 V N 7.102 127.000 119.914 -0.026 0.000 2.495 247 V HA 0.523 4.643 4.120 0.000 0.000 0.298 247 V C -0.228 175.917 176.094 0.086 0.000 1.031 247 V CA -0.444 61.879 62.300 0.039 0.000 0.871 247 V CB 2.130 33.986 31.823 0.056 0.000 0.988 247 V HN 0.441 nan 8.190 nan 0.000 0.432 248 I N 6.393 127.002 120.570 0.064 0.000 2.411 248 I HA 0.409 4.579 4.170 0.000 0.000 0.284 248 I C -2.710 173.449 176.117 0.069 0.000 1.012 248 I CA -1.974 59.366 61.300 0.067 0.000 1.119 248 I CB 2.125 40.166 38.000 0.067 0.000 1.261 248 I HN 0.401 nan 8.210 nan 0.000 0.448 249 P HA 0.197 nan 4.420 nan 0.000 0.281 249 P C -0.683 176.511 177.300 -0.176 0.000 1.252 249 P CA -0.249 62.847 63.100 -0.008 0.000 0.778 249 P CB 0.416 32.133 31.700 0.028 0.000 0.895 250 N N 2.386 120.894 118.700 -0.321 0.000 2.667 250 N HA -0.214 4.526 4.740 0.000 0.000 0.263 250 N C 0.581 175.533 175.510 -0.930 0.000 1.038 250 N CA 0.509 52.904 53.050 -1.091 0.000 0.749 250 N CB -1.343 36.484 38.487 -1.100 0.000 0.892 250 N HN 0.551 nan 8.380 nan 0.000 0.546 251 F N -0.811 118.907 119.950 -0.388 0.000 2.287 251 F HA -0.155 4.372 4.527 0.000 0.000 0.301 251 F C 1.918 177.694 175.800 -0.040 0.000 1.069 251 F CA 1.056 58.919 58.000 -0.229 0.000 1.372 251 F CB -0.859 37.877 39.000 -0.440 0.000 1.056 251 F HN 0.465 nan 8.300 nan 0.000 0.523 252 W N 2.825 123.842 121.300 -0.471 0.000 2.770 252 W HA 0.232 4.892 4.660 0.000 0.000 0.256 252 W C 0.885 177.397 176.519 -0.012 0.000 1.291 252 W CA 0.523 57.792 57.345 -0.127 0.000 1.396 252 W CB -0.512 28.770 29.460 -0.296 0.000 1.114 252 W HN 0.177 nan 8.180 nan 0.000 0.637 253 K N 0.352 120.356 120.400 -0.660 0.000 3.099 253 K HA 0.241 4.561 4.320 0.000 0.000 0.197 253 K C -0.481 175.912 176.600 -0.346 0.000 1.114 253 K CA -0.218 55.839 56.287 -0.383 0.000 1.024 253 K CB 0.183 32.461 32.500 -0.370 0.000 0.711 253 K HN -0.112 nan 8.250 nan 0.000 0.432 254 T N 1.008 115.401 114.554 -0.269 0.000 2.902 254 T HA 0.147 4.498 4.350 0.000 0.000 0.283 254 T C 0.184 174.830 174.700 -0.090 0.000 1.009 254 T CA -0.350 61.638 62.100 -0.187 0.000 1.051 254 T CB 1.304 70.077 68.868 -0.158 0.000 0.999 254 T HN 0.445 nan 8.240 nan 0.000 0.474 255 D N 1.289 121.638 120.400 -0.085 0.000 2.398 255 D HA 0.133 4.773 4.640 0.000 0.000 0.210 255 D C 0.802 177.078 176.300 -0.041 0.000 1.094 255 D CA -0.193 53.773 54.000 -0.056 0.000 0.839 255 D CB -0.726 40.028 40.800 -0.076 0.000 0.963 255 D HN 0.547 nan 8.370 nan 0.000 0.506 256 C N -1.521 117.742 119.300 -0.061 0.000 3.213 256 C HA 1.014 5.474 4.460 0.000 0.000 0.319 256 C C -0.749 174.157 174.990 -0.139 0.000 1.386 256 C CA -0.421 58.538 59.018 -0.098 0.000 1.494 256 C CB 1.399 29.032 27.740 -0.178 0.000 1.905 256 C HN 0.419 nan 8.230 nan 0.000 0.456 257 A N -0.238 122.390 122.820 -0.319 0.000 2.586 257 A HA 0.822 5.142 4.320 0.000 0.000 0.290 257 A C -2.261 174.801 177.584 -0.870 0.000 1.086 257 A CA -0.525 51.273 52.037 -0.399 0.000 0.665 257 A CB 0.729 19.638 19.000 -0.152 0.000 1.279 257 A HN 1.088 nan 8.150 nan 0.000 0.423 258 Y N -0.437 119.656 120.300 -0.345 0.000 2.361 258 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 258 Y C -0.721 174.915 175.900 -0.441 0.000 0.965 258 Y CA -0.336 57.548 58.100 -0.359 0.000 1.091 258 Y CB 1.914 40.261 38.460 -0.189 0.000 1.182 258 Y HN 0.716 nan 8.280 nan 0.000 0.450 259 Y N 2.319 122.306 120.300 -0.521 0.000 2.352 259 Y HA 0.668 5.218 4.550 0.000 0.000 0.339 259 Y C -0.616 175.208 175.900 -0.127 0.000 0.992 259 Y CA -0.496 57.369 58.100 -0.391 0.000 1.100 259 Y CB 1.398 39.591 38.460 -0.444 0.000 1.192 259 Y HN 0.607 nan 8.280 nan 0.000 0.458 260 T N 6.422 120.511 114.554 -0.774 0.000 2.841 260 T HA 0.252 4.602 4.350 0.000 0.000 0.283 260 T C -0.965 173.245 174.700 -0.816 0.000 1.000 260 T CA -0.858 60.911 62.100 -0.551 0.000 0.977 260 T CB 0.976 69.672 68.868 -0.286 0.000 0.979 260 T HN 0.716 nan 8.240 nan 0.000 0.446 261 D N 1.372 121.518 120.400 -0.423 0.000 2.529 261 D HA 0.426 5.066 4.640 0.000 0.000 0.273 261 D C 1.359 177.589 176.300 -0.117 0.000 1.197 261 D CA -0.839 53.027 54.000 -0.223 0.000 1.070 261 D CB 0.540 41.355 40.800 0.026 0.000 1.134 261 D HN 0.453 nan 8.370 nan 0.000 0.590 262 A N -0.824 121.974 122.820 -0.037 0.000 2.178 262 A HA -0.121 4.200 4.320 0.000 0.000 0.218 262 A C 1.102 178.674 177.584 -0.021 0.000 1.157 262 A CA 1.286 53.310 52.037 -0.023 0.000 0.689 262 A CB -0.477 18.526 19.000 0.005 0.000 0.787 262 A HN 0.481 nan 8.150 nan 0.000 0.465 263 Q N -2.471 117.318 119.800 -0.018 0.000 2.364 263 Q HA 0.578 4.918 4.340 0.000 0.000 0.204 263 Q C 1.512 177.496 176.000 -0.027 0.000 1.002 263 Q CA 0.420 56.216 55.803 -0.012 0.000 1.012 263 Q CB 0.274 29.015 28.738 0.005 0.000 1.188 263 Q HN 0.162 nan 8.270 nan 0.000 0.522 264 G N 0.196 108.985 108.800 -0.018 0.000 2.509 264 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 264 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 264 G C 0.070 174.955 174.900 -0.026 0.000 1.124 264 G CA 0.017 45.103 45.100 -0.025 0.000 0.776 264 G HN 0.400 nan 8.290 nan 0.000 0.547 265 N N 1.577 120.271 118.700 -0.011 0.000 2.411 265 N HA 0.108 4.848 4.740 0.000 0.000 0.261 265 N C 0.119 175.622 175.510 -0.012 0.000 1.248 265 N CA 0.897 53.952 53.050 0.008 0.000 0.885 265 N CB 0.897 39.409 38.487 0.041 0.000 1.062 265 N HN 0.323 nan 8.380 nan 0.000 0.471 266 T N -1.582 112.978 114.554 0.010 0.000 2.886 266 T HA 0.649 4.999 4.350 0.000 0.000 0.292 266 T C -0.437 174.314 174.700 0.086 0.000 1.012 266 T CA -0.739 61.367 62.100 0.009 0.000 0.982 266 T CB 1.256 70.113 68.868 -0.019 0.000 1.018 266 T HN 0.067 nan 8.240 nan 0.000 0.451 267 V N 2.192 122.183 119.914 0.128 0.000 3.040 267 V HA 0.677 4.797 4.120 0.000 0.000 0.312 267 V C -0.346 175.810 176.094 0.103 0.000 1.115 267 V CA -1.260 61.134 62.300 0.156 0.000 0.998 267 V CB 2.272 34.229 31.823 0.223 0.000 1.042 267 V HN 1.119 nan 8.190 nan 0.000 0.433 268 K N 1.805 122.268 120.400 0.106 0.000 2.213 268 K HA 0.390 4.710 4.320 0.000 0.000 0.270 268 K C -1.432 175.223 176.600 0.092 0.000 1.002 268 K CA -0.444 55.802 56.287 -0.067 0.000 0.868 268 K CB 0.859 33.349 32.500 -0.017 0.000 1.093 268 K HN 0.549 nan 8.250 nan 0.000 0.454 269 W N 1.805 122.981 121.300 -0.207 0.000 2.375 269 W HA 0.413 5.073 4.660 -0.000 0.000 0.336 269 W C -0.374 176.055 176.519 -0.149 0.000 1.160 269 W CA -0.909 56.352 57.345 -0.139 0.000 1.266 269 W CB 1.520 30.906 29.460 -0.123 0.000 1.195 269 W HN 0.476 nan 8.180 nan 0.000 0.599 270 S N 1.533 117.305 115.700 0.120 0.000 2.548 270 S HA 0.504 4.974 4.470 0.000 0.000 0.276 270 S C -1.037 173.576 174.600 0.021 0.000 1.129 270 S CA -0.753 57.472 58.200 0.042 0.000 0.931 270 S CB 2.685 65.902 63.200 0.030 0.000 1.068 270 S HN 0.281 nan 8.310 nan 0.000 0.480 271 E N 1.504 121.714 120.200 0.016 0.000 2.366 271 E HA 0.455 4.805 4.350 0.000 0.000 0.278 271 E C -1.213 175.414 176.600 0.045 0.000 0.923 271 E CA -0.660 55.754 56.400 0.023 0.000 0.761 271 E CB 2.043 31.736 29.700 -0.013 0.000 1.231 271 E HN 0.480 nan 8.360 nan 0.000 0.443 272 Q N 0.983 120.855 119.800 0.120 0.000 2.495 272 Q HA 0.483 4.823 4.340 0.000 0.000 0.283 272 Q C 0.338 176.501 176.000 0.272 0.000 1.097 272 Q CA -0.854 55.041 55.803 0.152 0.000 0.836 272 Q CB 1.235 30.167 28.738 0.323 0.000 1.426 272 Q HN 0.465 nan 8.270 nan 0.000 0.459 273 F N 0.201 120.189 119.950 0.064 0.000 3.093 273 F HA -0.472 4.055 4.527 0.000 0.000 0.240 273 F C 1.520 177.373 175.800 0.089 0.000 1.138 273 F CA 2.174 60.212 58.000 0.063 0.000 1.408 273 F CB -2.004 37.022 39.000 0.043 0.000 0.627 273 F HN 0.767 nan 8.300 nan 0.000 0.532 274 T N -1.181 113.584 114.554 0.352 0.000 0.541 274 T HA -0.172 4.178 4.350 0.000 0.000 0.774 274 T C -0.241 174.519 174.700 0.099 0.000 0.992 274 T CA 1.032 63.224 62.100 0.153 0.000 4.077 274 T CB -0.996 67.910 68.868 0.063 0.000 2.303 274 T HN 1.925 nan 8.240 nan 0.000 0.398 275 S N 0.555 116.257 115.700 0.003 0.000 2.475 275 S HA 0.454 4.924 4.470 0.000 0.000 0.281 275 S C 1.141 175.770 174.600 0.048 0.000 1.198 275 S CA 0.199 58.421 58.200 0.036 0.000 1.063 275 S CB 1.402 64.592 63.200 -0.016 0.000 0.972 275 S HN 0.748 nan 8.310 nan 0.000 0.486 276 E N 1.827 122.086 120.200 0.097 0.000 2.401 276 E HA -0.132 4.218 4.350 0.000 0.000 0.199 276 E C 0.183 176.763 176.600 -0.034 0.000 1.023 276 E CA 1.004 57.441 56.400 0.062 0.000 0.859 276 E CB -0.482 29.190 29.700 -0.047 0.000 0.780 276 E HN 0.798 nan 8.360 nan 0.000 0.523 277 F N 0.809 120.767 119.950 0.012 0.000 2.776 277 F HA 0.074 4.602 4.527 0.000 0.000 0.300 277 F C 2.277 177.958 175.800 -0.198 0.000 1.116 277 F CA 0.552 58.510 58.000 -0.071 0.000 1.375 277 F CB 0.252 39.139 39.000 -0.187 0.000 1.109 277 F HN -0.097 nan 8.300 nan 0.000 0.585 278 T N -0.858 113.608 114.554 -0.148 0.000 2.777 278 T HA -0.196 4.154 4.350 0.000 0.000 0.266 278 T C 1.635 176.157 174.700 -0.297 0.000 1.040 278 T CA 1.622 63.526 62.100 -0.327 0.000 1.141 278 T CB -0.344 68.218 68.868 -0.508 0.000 0.868 278 T HN 0.198 nan 8.240 nan 0.000 0.444 279 Y N 1.757 122.076 120.300 0.032 0.000 2.224 279 Y HA -0.101 4.449 4.550 0.000 0.000 0.289 279 Y C 2.489 178.353 175.900 -0.059 0.000 1.146 279 Y CA 1.188 59.314 58.100 0.045 0.000 1.182 279 Y CB -0.527 38.014 38.460 0.135 0.000 0.983 279 Y HN 0.463 nan 8.280 nan 0.000 0.524 280 E N 0.576 120.831 120.200 0.092 0.000 2.076 280 E HA -0.132 4.218 4.350 0.000 0.000 0.190 280 E C 1.908 178.409 176.600 -0.165 0.000 0.979 280 E CA 1.315 57.624 56.400 -0.152 0.000 0.807 280 E CB -0.494 29.339 29.700 0.222 0.000 0.761 280 E HN 0.485 nan 8.360 nan 0.000 0.454 281 I N 1.695 122.215 120.570 -0.083 0.000 2.142 281 I HA -0.292 3.878 4.170 0.000 0.000 0.240 281 I C 2.202 178.274 176.117 -0.075 0.000 1.078 281 I CA 1.737 62.978 61.300 -0.100 0.000 1.343 281 I CB -0.640 37.206 38.000 -0.256 0.000 1.046 281 I HN 0.211 nan 8.210 nan 0.000 0.405 282 N N -0.357 118.286 118.700 -0.095 0.000 2.137 282 N HA -0.289 4.451 4.740 0.000 0.000 0.190 282 N C 1.910 177.380 175.510 -0.067 0.000 1.017 282 N CA 1.285 54.295 53.050 -0.066 0.000 0.859 282 N CB -0.278 38.182 38.487 -0.045 0.000 1.002 282 N HN 0.397 nan 8.380 nan 0.000 0.428 283 H N 0.479 119.407 119.070 -0.237 0.000 2.389 283 H HA 0.017 4.573 4.556 0.000 0.000 0.299 283 H C 1.852 177.061 175.328 -0.199 0.000 1.081 283 H CA 1.064 56.939 56.048 -0.287 0.000 1.345 283 H CB -0.115 29.207 29.762 -0.733 0.000 1.393 283 H HN -0.048 nan 8.280 nan 0.000 0.520 284 V N 0.933 120.768 119.914 -0.132 0.000 2.307 284 V HA -0.271 3.849 4.120 0.000 0.000 0.245 284 V C 2.131 178.099 176.094 -0.210 0.000 1.045 284 V CA 1.887 64.135 62.300 -0.087 0.000 1.024 284 V CB -0.462 31.482 31.823 0.202 0.000 0.651 284 V HN 0.584 nan 8.190 nan 0.000 0.449 285 N N 0.138 118.783 118.700 -0.091 0.000 2.061 285 N HA -0.277 4.464 4.740 0.000 0.000 0.193 285 N C 1.945 177.353 175.510 -0.170 0.000 1.030 285 N CA 1.986 54.984 53.050 -0.087 0.000 0.856 285 N CB -0.319 38.150 38.487 -0.031 0.000 1.023 285 N HN 0.599 nan 8.380 nan 0.000 0.424 286 Q N 0.135 119.821 119.800 -0.190 0.000 2.230 286 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 286 Q C 1.867 177.696 176.000 -0.285 0.000 0.963 286 Q CA 0.683 56.369 55.803 -0.194 0.000 0.866 286 Q CB -0.013 28.637 28.738 -0.147 0.000 0.931 286 Q HN 0.318 nan 8.270 nan 0.000 0.452 287 C N 0.086 119.119 119.300 -0.444 0.000 2.437 287 C HA 0.001 4.461 4.460 0.000 0.000 0.283 287 C C 2.203 176.869 174.990 -0.539 0.000 1.424 287 C CA 0.376 59.080 59.018 -0.523 0.000 1.782 287 C CB -0.820 26.515 27.740 -0.675 0.000 1.833 287 C HN 0.525 nan 8.230 nan 0.000 0.532 288 L N -0.470 120.460 121.223 -0.487 0.000 2.168 288 L HA -0.061 4.279 4.340 0.000 0.000 0.203 288 L C 2.732 179.478 176.870 -0.207 0.000 1.078 288 L CA 0.807 55.420 54.840 -0.377 0.000 0.780 288 L CB -0.833 41.032 42.059 -0.323 0.000 0.939 288 L HN 0.222 nan 8.230 nan 0.000 0.451 289 Q N 0.509 120.208 119.800 -0.168 0.000 2.045 289 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 289 Q C 1.566 177.511 176.000 -0.092 0.000 0.991 289 Q CA 1.654 57.392 55.803 -0.108 0.000 0.851 289 Q CB -0.792 27.892 28.738 -0.090 0.000 0.911 289 Q HN 0.477 nan 8.270 nan 0.000 0.418 290 D N 1.577 121.915 120.400 -0.104 0.000 2.384 290 D HA -0.087 4.553 4.640 0.000 0.000 0.222 290 D C -0.032 176.228 176.300 -0.065 0.000 0.976 290 D CA 0.658 54.613 54.000 -0.075 0.000 0.915 290 D CB -0.237 40.517 40.800 -0.076 0.000 0.896 290 D HN 0.376 nan 8.370 nan 0.000 0.523 291 K N 0.589 120.936 120.400 -0.090 0.000 4.405 291 K HA -0.271 4.049 4.320 0.000 0.000 0.287 291 K C -0.689 175.897 176.600 -0.023 0.000 0.905 291 K CA 0.709 56.958 56.287 -0.064 0.000 0.867 291 K CB -2.390 30.087 32.500 -0.039 0.000 1.652 291 K HN 0.357 nan 8.250 nan 0.000 0.435 292 K N 0.267 120.658 120.400 -0.016 0.000 2.435 292 K HA 0.423 4.743 4.320 0.000 0.000 0.251 292 K C 0.605 177.307 176.600 0.169 0.000 0.954 292 K CA -1.239 55.083 56.287 0.057 0.000 0.820 292 K CB 1.077 33.606 32.500 0.047 0.000 1.292 292 K HN -0.054 nan 8.250 nan 0.000 0.436 293 L N 0.720 122.053 121.223 0.183 0.000 1.994 293 L HA -0.070 4.270 4.340 0.000 0.000 0.208 293 L C 0.997 178.070 176.870 0.338 0.000 1.071 293 L CA 1.678 56.670 54.840 0.253 0.000 0.745 293 L CB -0.790 41.367 42.059 0.162 0.000 0.892 293 L HN 0.789 nan 8.230 nan 0.000 0.431 294 T N -1.807 112.888 114.554 0.235 0.000 2.849 294 T HA 0.412 4.762 4.350 0.000 0.000 0.276 294 T C 0.041 174.928 174.700 0.311 0.000 0.971 294 T CA -0.567 61.662 62.100 0.215 0.000 0.949 294 T CB 1.525 70.436 68.868 0.072 0.000 1.093 294 T HN 0.132 nan 8.240 nan 0.000 0.545 295 S N 1.133 117.011 115.700 0.297 0.000 2.478 295 S HA 0.378 4.848 4.470 0.000 0.000 0.312 295 S C -1.593 173.171 174.600 0.275 0.000 1.094 295 S CA -1.884 56.532 58.200 0.360 0.000 1.081 295 S CB 1.255 64.774 63.200 0.532 0.000 1.007 295 S HN 0.465 nan 8.310 nan 0.000 0.475 296 P HA -0.098 nan 4.420 nan 0.000 0.217 296 P C 0.755 178.160 177.300 0.175 0.000 1.148 296 P CA 0.860 64.079 63.100 0.200 0.000 0.828 296 P CB -0.128 31.698 31.700 0.209 0.000 0.783 300 K N 0.486 120.660 120.400 -0.377 0.000 2.103 300 K HA -0.004 4.316 4.320 0.000 0.000 0.204 300 K C 1.482 177.861 176.600 -0.368 0.000 1.052 300 K CA 1.567 57.364 56.287 -0.818 0.000 0.945 300 K CB -0.282 31.349 32.500 -1.447 0.000 0.722 300 K HN 0.522 nan 8.250 nan 0.000 0.443 301 E N 1.353 121.417 120.200 -0.227 0.000 2.049 301 E HA -0.200 4.150 4.350 0.000 0.000 0.198 301 E C 1.874 178.439 176.600 -0.059 0.000 1.007 301 E CA 1.375 57.711 56.400 -0.106 0.000 0.809 301 E CB -0.412 29.248 29.700 -0.067 0.000 0.749 301 E HN 0.279 nan 8.360 nan 0.000 0.450 302 L N 0.578 121.767 121.223 -0.057 0.000 2.042 302 L HA -0.173 4.167 4.340 0.000 0.000 0.210 302 L C 1.946 178.799 176.870 -0.028 0.000 1.076 302 L CA 2.090 56.913 54.840 -0.028 0.000 0.749 302 L CB -1.015 41.025 42.059 -0.032 0.000 0.893 302 L HN 0.128 nan 8.230 nan 0.000 0.432 303 T N 0.011 114.530 114.554 -0.059 0.000 2.812 303 T HA -0.055 4.295 4.350 0.000 0.000 0.264 303 T C 1.973 176.691 174.700 0.029 0.000 1.042 303 T CA 1.344 63.401 62.100 -0.071 0.000 1.140 303 T CB -0.108 68.660 68.868 -0.166 0.000 0.870 303 T HN 0.168 nan 8.240 nan 0.000 0.445 304 I N 1.907 122.516 120.570 0.064 0.000 2.142 304 I HA -0.117 4.053 4.170 0.000 0.000 0.240 304 I C 2.969 179.132 176.117 0.077 0.000 1.078 304 I CA 1.287 62.655 61.300 0.114 0.000 1.343 304 I CB -1.709 36.340 38.000 0.081 0.000 1.046 304 I HN 0.176 nan 8.210 nan 0.000 0.405 305 A N 0.400 123.245 122.820 0.041 0.000 1.908 305 A HA -0.235 4.085 4.320 0.000 0.000 0.218 305 A C 2.436 180.051 177.584 0.052 0.000 1.181 305 A CA 2.639 54.697 52.037 0.036 0.000 0.627 305 A CB -1.212 17.800 19.000 0.020 0.000 0.818 305 A HN 0.448 nan 8.150 nan 0.000 0.445 306 T N -0.390 114.199 114.554 0.059 0.000 2.720 306 T HA -0.132 4.218 4.350 0.000 0.000 0.268 306 T C 1.867 176.636 174.700 0.115 0.000 1.037 306 T CA 1.671 63.822 62.100 0.084 0.000 1.144 306 T CB -0.431 68.484 68.868 0.078 0.000 0.864 306 T HN 0.181 nan 8.240 nan 0.000 0.444 307 V N 1.285 121.273 119.914 0.122 0.000 2.358 307 V HA -0.125 3.995 4.120 0.000 0.000 0.246 307 V C 2.502 178.666 176.094 0.116 0.000 1.047 307 V CA 1.474 63.863 62.300 0.148 0.000 1.035 307 V CB -0.499 31.429 31.823 0.175 0.000 0.658 307 V HN 0.417 nan 8.190 nan 0.000 0.452 308 K N -0.071 120.380 120.400 0.085 0.000 2.063 308 K HA -0.176 4.144 4.320 0.000 0.000 0.208 308 K C 2.049 178.666 176.600 0.028 0.000 1.048 308 K CA 1.707 58.022 56.287 0.046 0.000 0.928 308 K CB -0.212 32.306 32.500 0.029 0.000 0.713 308 K HN 0.433 nan 8.250 nan 0.000 0.442 309 I N 0.127 120.729 120.570 0.053 0.000 2.133 309 I HA -0.281 3.889 4.170 0.000 0.000 0.238 309 I C 2.298 178.503 176.117 0.147 0.000 1.074 309 I CA 0.948 62.287 61.300 0.065 0.000 1.342 309 I CB -0.400 37.663 38.000 0.106 0.000 1.053 309 I HN -0.041 nan 8.210 nan 0.000 0.404 310 V N 0.904 120.935 119.914 0.194 0.000 2.231 310 V HA -0.283 3.837 4.120 0.000 0.000 0.248 310 V C 2.575 178.806 176.094 0.228 0.000 1.054 310 V CA 1.944 64.391 62.300 0.245 0.000 1.015 310 V CB -0.671 31.307 31.823 0.259 0.000 0.638 310 V HN 0.418 nan 8.190 nan 0.000 0.444 311 E N -0.273 120.039 120.200 0.187 0.000 2.160 311 E HA -0.200 4.151 4.350 0.000 0.000 0.195 311 E C 2.431 179.050 176.600 0.031 0.000 0.991 311 E CA 1.503 57.998 56.400 0.159 0.000 0.810 311 E CB -0.641 29.127 29.700 0.114 0.000 0.742 311 E HN 0.540 nan 8.360 nan 0.000 0.466 312 S N -0.406 115.256 115.700 -0.063 0.000 2.400 312 S HA -0.140 4.330 4.470 0.000 0.000 0.232 312 S C 1.687 176.038 174.600 -0.416 0.000 1.025 312 S CA 0.811 58.878 58.200 -0.221 0.000 0.993 312 S CB -0.181 62.847 63.200 -0.287 0.000 0.808 312 S HN 0.150 nan 8.310 nan 0.000 0.478 313 F N 0.098 119.756 119.950 -0.485 0.000 2.128 313 F HA 0.112 4.639 4.527 0.000 0.000 0.295 313 F C 1.890 176.829 175.800 -1.435 0.000 1.100 313 F CA 0.989 58.312 58.000 -1.129 0.000 1.260 313 F CB -0.751 37.377 39.000 -1.454 0.000 1.009 313 F HN 0.234 nan 8.300 nan 0.000 0.476 314 Y N -0.351 119.607 120.300 -0.569 0.000 2.497 314 Y HA -0.215 4.335 4.550 0.000 0.000 0.292 314 Y C 2.395 178.284 175.900 -0.019 0.000 1.137 314 Y CA 1.084 59.104 58.100 -0.134 0.000 1.285 314 Y CB -0.556 37.910 38.460 0.010 0.000 0.991 314 Y HN 0.094 nan 8.280 nan 0.000 0.556 315 Q N 0.316 120.090 119.800 -0.043 0.000 2.049 315 Q HA -0.178 4.162 4.340 0.000 0.000 0.198 315 Q C 2.284 178.229 176.000 -0.092 0.000 0.971 315 Q CA 1.698 57.484 55.803 -0.028 0.000 0.833 315 Q CB -0.106 28.586 28.738 -0.077 0.000 0.896 315 Q HN 0.553 nan 8.270 nan 0.000 0.434 316 E N -1.231 118.816 120.200 -0.255 0.000 2.150 316 E HA -0.178 4.172 4.350 0.000 0.000 0.193 316 E C 1.141 177.695 176.600 -0.077 0.000 0.985 316 E CA 1.115 57.399 56.400 -0.194 0.000 0.814 316 E CB -0.039 29.496 29.700 -0.275 0.000 0.752 316 E HN 0.435 nan 8.360 nan 0.000 0.466 317 W N -0.516 120.569 121.300 -0.359 0.000 2.443 317 W HA 0.041 4.701 4.660 0.000 0.000 0.296 317 W C 1.662 177.600 176.519 -0.967 0.000 1.202 317 W CA 0.376 57.201 57.345 -0.868 0.000 1.312 317 W CB -0.810 27.619 29.460 -1.718 0.000 1.120 317 W HN 0.126 nan 8.180 nan 0.000 0.536 318 F N -0.836 119.202 119.950 0.147 0.000 2.724 318 F HA 0.164 4.691 4.527 0.000 0.000 0.306 318 F C 0.720 176.586 175.800 0.111 0.000 1.100 318 F CA -0.039 58.047 58.000 0.144 0.000 1.255 318 F CB -0.169 38.921 39.000 0.150 0.000 1.072 318 F HN -0.397 nan 8.300 nan 0.000 0.589 319 D N 0.000 120.508 120.400 0.180 0.000 6.856 319 D HA 0.000 4.640 4.640 0.000 0.000 0.175 319 D CA 0.000 54.073 54.000 0.121 0.000 0.868 319 D CB 0.000 40.855 40.800 0.092 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683