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 3cfc_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScTASGITFS RYIMSWVRQI PEKRLEWVAS DATA SEQUENCE ISSGGITYYP DSVKGRFTIS RDNVRNILYL QLRSEDTALY YcARGQGRXX DATA SEQUENCE PYWGQGTLVT VSSAKTTPPS VYPLAPGCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE SVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcSV AHPASSTTVD KKLXXEP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.532 176.600 -0.113 0.000 1.382 1 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 1 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 2 V N 3.405 123.231 119.914 -0.147 0.000 2.567 2 V HA 0.582 4.702 4.120 -0.000 0.000 0.298 2 V C -0.890 175.037 176.094 -0.278 0.000 1.047 2 V CA -0.610 61.530 62.300 -0.267 0.000 0.880 2 V CB 1.399 32.988 31.823 -0.389 0.000 1.009 2 V HN 0.740 nan 8.190 nan 0.000 0.429 3 K N 4.577 124.827 120.400 -0.251 0.000 2.575 3 K HA 0.804 5.124 4.320 -0.000 0.000 0.279 3 K C -2.135 174.388 176.600 -0.128 0.000 0.969 3 K CA -0.983 55.197 56.287 -0.179 0.000 0.868 3 K CB 2.326 34.772 32.500 -0.090 0.000 1.457 3 K HN 0.436 nan 8.250 nan 0.000 0.426 4 L N 1.703 122.893 121.223 -0.055 0.000 2.334 4 L HA 0.657 4.997 4.340 -0.000 0.000 0.276 4 L C -1.033 175.870 176.870 0.055 0.000 1.014 4 L CA -1.358 53.499 54.840 0.028 0.000 0.815 4 L CB 2.140 44.236 42.059 0.062 0.000 1.268 4 L HN 0.442 nan 8.230 nan 0.000 0.428 5 V N 1.999 121.955 119.914 0.070 0.000 2.447 5 V HA 0.289 4.409 4.120 -0.000 0.000 0.292 5 V C -0.606 175.542 176.094 0.090 0.000 1.021 5 V CA -0.775 61.567 62.300 0.071 0.000 0.850 5 V CB 1.703 33.555 31.823 0.049 0.000 1.005 5 V HN 0.671 nan 8.190 nan 0.000 0.426 6 E N 2.597 122.862 120.200 0.109 0.000 2.313 6 E HA 0.757 5.107 4.350 -0.000 0.000 0.272 6 E C 0.013 176.689 176.600 0.126 0.000 1.038 6 E CA -0.193 56.309 56.400 0.169 0.000 0.863 6 E CB 1.628 31.465 29.700 0.228 0.000 1.060 6 E HN 0.857 nan 8.360 nan 0.000 0.402 7 S N -0.164 115.619 115.700 0.138 0.000 2.638 7 S HA 0.772 5.241 4.470 -0.000 0.000 0.274 7 S C 0.567 175.197 174.600 0.048 0.000 1.157 7 S CA -0.422 57.822 58.200 0.074 0.000 0.826 7 S CB 1.676 64.911 63.200 0.058 0.000 1.139 7 S HN 0.920 nan 8.310 nan 0.000 0.474 8 G N -0.465 108.338 108.800 0.005 0.000 2.211 8 G HA2 0.062 4.022 3.960 -0.000 0.000 0.201 8 G HA3 0.062 4.022 3.960 -0.000 0.000 0.201 8 G C 0.613 175.469 174.900 -0.075 0.000 0.997 8 G CA 0.008 45.087 45.100 -0.035 0.000 0.652 8 G HN 1.528 nan 8.290 nan 0.000 0.500 9 G N -0.040 108.722 108.800 -0.064 0.000 2.594 9 G HA2 0.706 4.666 3.960 -0.000 0.000 0.243 9 G HA3 0.706 4.666 3.960 -0.000 0.000 0.243 9 G C 0.592 175.453 174.900 -0.064 0.000 1.229 9 G CA 0.983 46.037 45.100 -0.077 0.000 0.843 9 G HN 1.649 nan 8.290 nan 0.000 0.578 10 G N -0.732 108.031 108.800 -0.062 0.000 2.335 10 G HA2 0.428 4.388 3.960 -0.000 0.000 0.291 10 G HA3 0.428 4.388 3.960 -0.000 0.000 0.291 10 G C -1.731 173.154 174.900 -0.025 0.000 1.261 10 G CA -0.959 44.113 45.100 -0.046 0.000 0.871 10 G HN 0.659 nan 8.290 nan 0.000 0.491 11 L N 0.206 121.430 121.223 0.002 0.000 2.350 11 L HA 0.797 5.137 4.340 -0.000 0.000 0.275 11 L C 0.307 177.193 176.870 0.027 0.000 1.099 11 L CA -0.663 54.204 54.840 0.046 0.000 0.808 11 L CB 1.295 43.414 42.059 0.100 0.000 1.149 11 L HN 0.722 nan 8.230 nan 0.000 0.442 12 V N 3.265 123.199 119.914 0.032 0.000 2.851 12 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 12 V C -0.621 175.488 176.094 0.025 0.000 1.129 12 V CA -0.939 61.366 62.300 0.008 0.000 0.932 12 V CB 2.154 33.959 31.823 -0.029 0.000 1.024 12 V HN 0.755 nan 8.190 nan 0.000 0.426 13 K N 6.441 126.851 120.400 0.016 0.000 2.295 13 K HA 0.384 4.704 4.320 -0.000 0.000 0.270 13 K C -2.488 174.122 176.600 0.017 0.000 1.011 13 K CA -1.410 54.889 56.287 0.020 0.000 0.953 13 K CB 0.502 33.008 32.500 0.011 0.000 0.956 13 K HN 0.500 nan 8.250 nan 0.000 0.477 14 P HA -0.133 nan 4.420 nan 0.000 0.263 14 P C 0.705 178.012 177.300 0.011 0.000 1.175 14 P CA 0.895 64.008 63.100 0.021 0.000 0.761 14 P CB 0.401 32.113 31.700 0.020 0.000 0.794 15 G N 1.416 110.223 108.800 0.012 0.000 2.253 15 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.251 15 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.251 15 G C 0.638 175.535 174.900 -0.005 0.000 0.998 15 G CA 0.079 45.181 45.100 0.004 0.000 0.621 15 G HN 0.903 nan 8.290 nan 0.000 0.524 16 G N -0.092 108.703 108.800 -0.009 0.000 2.621 16 G HA2 0.639 4.599 3.960 -0.000 0.000 0.271 16 G HA3 0.639 4.599 3.960 -0.000 0.000 0.271 16 G C 0.336 175.210 174.900 -0.043 0.000 1.236 16 G CA 0.969 46.054 45.100 -0.025 0.000 0.958 16 G HN 1.686 nan 8.290 nan 0.000 0.512 17 S N -1.483 114.177 115.700 -0.067 0.000 2.542 17 S HA 0.728 5.198 4.470 -0.000 0.000 0.293 17 S C -1.160 173.358 174.600 -0.136 0.000 1.089 17 S CA -0.791 57.344 58.200 -0.108 0.000 0.961 17 S CB 2.063 65.202 63.200 -0.101 0.000 1.062 17 S HN 0.895 nan 8.310 nan 0.000 0.483 18 L N 1.151 122.252 121.223 -0.204 0.000 2.493 18 L HA 0.614 4.954 4.340 -0.000 0.000 0.265 18 L C -1.134 175.562 176.870 -0.291 0.000 0.954 18 L CA -0.398 54.310 54.840 -0.219 0.000 0.844 18 L CB 2.117 44.035 42.059 -0.236 0.000 1.302 18 L HN 0.936 nan 8.230 nan 0.000 0.405 19 K N 5.200 125.462 120.400 -0.231 0.000 2.293 19 K HA 0.616 4.935 4.320 -0.000 0.000 0.267 19 K C -1.249 175.234 176.600 -0.194 0.000 1.010 19 K CA -0.538 55.611 56.287 -0.230 0.000 0.875 19 K CB 0.760 33.163 32.500 -0.161 0.000 1.106 19 K HN 0.692 nan 8.250 nan 0.000 0.450 20 L N 2.461 123.496 121.223 -0.313 0.000 2.375 20 L HA 0.343 4.682 4.340 -0.000 0.000 0.271 20 L C 0.036 176.915 176.870 0.014 0.000 1.107 20 L CA -0.546 54.140 54.840 -0.256 0.000 0.806 20 L CB 1.678 43.352 42.059 -0.642 0.000 1.146 20 L HN 0.643 nan 8.230 nan 0.000 0.447 21 S N 0.373 116.179 115.700 0.177 0.000 2.607 21 S HA 0.574 5.044 4.470 -0.000 0.000 0.303 21 S C -1.062 173.725 174.600 0.311 0.000 1.086 21 S CA -0.607 57.724 58.200 0.218 0.000 0.995 21 S CB 2.220 65.507 63.200 0.145 0.000 1.084 21 S HN 0.723 nan 8.310 nan 0.000 0.507 22 c N 2.878 121.567 118.600 0.149 0.000 2.551 22 c HA 0.832 5.401 4.570 -0.000 0.000 0.332 22 c C -0.169 174.003 174.090 0.138 0.000 1.139 22 c CA -0.214 56.155 56.329 0.067 0.000 1.328 22 c CB 0.074 42.440 42.510 -0.241 0.000 1.903 22 c HN 1.050 nan 8.230 nan 0.000 0.459 23 T N 2.723 117.394 114.554 0.195 0.000 2.926 23 T HA 0.936 5.286 4.350 -0.000 0.000 0.289 23 T C -0.399 174.403 174.700 0.170 0.000 1.054 23 T CA -0.266 61.968 62.100 0.224 0.000 1.015 23 T CB 1.865 70.786 68.868 0.088 0.000 1.167 23 T HN 1.852 nan 8.240 nan 0.000 0.526 24 A N 0.970 123.769 122.820 -0.034 0.000 2.556 24 A HA 0.796 5.116 4.320 -0.000 0.000 0.294 24 A C -0.294 177.189 177.584 -0.168 0.000 1.091 24 A CA -0.948 51.010 52.037 -0.132 0.000 0.704 24 A CB 1.476 20.294 19.000 -0.304 0.000 1.300 24 A HN 1.366 nan 8.150 nan 0.000 0.406 25 S N 0.275 115.884 115.700 -0.150 0.000 2.422 25 S HA 0.576 5.046 4.470 -0.000 0.000 0.308 25 S C 0.812 175.299 174.600 -0.188 0.000 1.097 25 S CA 0.102 58.215 58.200 -0.146 0.000 1.099 25 S CB 0.847 63.981 63.200 -0.111 0.000 0.976 25 S HN 2.642 nan 8.310 nan 0.000 0.471 26 G N 2.259 110.952 108.800 -0.179 0.000 2.143 26 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.249 26 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.249 26 G C -0.176 174.613 174.900 -0.185 0.000 0.981 26 G CA 0.086 45.086 45.100 -0.167 0.000 0.665 26 G HN 0.783 nan 8.290 nan 0.000 0.528 27 I N 1.012 121.443 120.570 -0.232 0.000 2.478 27 I HA 0.356 4.525 4.170 -0.000 0.000 0.287 27 I C -0.272 175.691 176.117 -0.257 0.000 1.042 27 I CA -0.725 60.469 61.300 -0.176 0.000 1.067 27 I CB 2.334 40.203 38.000 -0.219 0.000 1.233 27 I HN -0.028 nan 8.210 nan 0.000 0.431 28 T N 6.314 120.868 114.554 0.001 0.000 2.910 28 T HA 0.256 4.606 4.350 -0.000 0.000 0.323 28 T C 1.006 175.745 174.700 0.064 0.000 1.091 28 T CA -0.322 61.723 62.100 -0.092 0.000 0.960 28 T CB 0.090 68.919 68.868 -0.065 0.000 1.024 28 T HN 0.265 nan 8.240 nan 0.000 0.509 29 F N 1.930 121.944 119.950 0.106 0.000 2.154 29 F HA -0.162 4.364 4.527 -0.000 0.000 0.301 29 F C 2.836 178.672 175.800 0.059 0.000 1.087 29 F CA 1.207 59.284 58.000 0.129 0.000 1.274 29 F CB -1.162 37.873 39.000 0.059 0.000 1.009 29 F HN 0.579 nan 8.300 nan 0.000 0.485 30 S N 0.431 116.227 115.700 0.160 0.000 2.440 30 S HA -0.198 4.271 4.470 -0.000 0.000 0.238 30 S C 1.876 176.437 174.600 -0.066 0.000 1.010 30 S CA 0.917 59.150 58.200 0.055 0.000 0.972 30 S CB -0.609 62.605 63.200 0.023 0.000 0.774 30 S HN 0.481 nan 8.310 nan 0.000 0.501 31 R N -0.444 119.891 120.500 -0.274 0.000 2.297 31 R HA 0.244 4.584 4.340 -0.000 0.000 0.197 31 R C -0.483 175.427 176.300 -0.649 0.000 0.943 31 R CA 0.370 56.117 56.100 -0.589 0.000 1.038 31 R CB 0.029 29.725 30.300 -1.007 0.000 0.957 31 R HN 0.500 nan 8.270 nan 0.000 0.484 32 Y N -0.512 119.842 120.300 0.090 0.000 2.576 32 Y HA 0.389 4.939 4.550 -0.001 0.000 0.346 32 Y C 0.189 176.138 175.900 0.082 0.000 1.018 32 Y CA -1.567 56.582 58.100 0.083 0.000 1.050 32 Y CB 0.966 39.486 38.460 0.100 0.000 1.280 32 Y HN -0.237 nan 8.280 nan 0.000 0.474 33 I N 3.925 124.636 120.570 0.234 0.000 2.581 33 I HA 0.044 4.214 4.170 -0.000 0.000 0.285 33 I C -0.358 175.854 176.117 0.158 0.000 1.129 33 I CA 0.528 61.921 61.300 0.156 0.000 1.397 33 I CB 0.034 38.084 38.000 0.082 0.000 1.399 33 I HN 0.313 nan 8.210 nan 0.000 0.537 34 M N 5.068 124.743 119.600 0.126 0.000 2.472 34 M HA 0.474 4.954 4.480 -0.000 0.000 0.331 34 M C -0.275 176.042 176.300 0.029 0.000 1.170 34 M CA -0.331 54.990 55.300 0.035 0.000 1.009 34 M CB 1.759 34.312 32.600 -0.078 0.000 1.672 34 M HN 0.422 nan 8.290 nan 0.000 0.453 35 S N 0.681 116.361 115.700 -0.033 0.000 2.627 35 S HA 0.715 5.185 4.470 -0.000 0.000 0.283 35 S C -1.772 172.759 174.600 -0.116 0.000 1.127 35 S CA -0.733 57.515 58.200 0.079 0.000 0.863 35 S CB 1.701 65.046 63.200 0.241 0.000 1.121 35 S HN 0.629 nan 8.310 nan 0.000 0.479 36 W N 1.388 122.772 121.300 0.139 0.000 2.632 36 W HA 0.673 5.333 4.660 -0.000 0.000 0.328 36 W C -0.456 176.154 176.519 0.150 0.000 1.044 36 W CA -0.634 56.805 57.345 0.157 0.000 1.225 36 W CB 1.488 31.048 29.460 0.167 0.000 1.396 36 W HN 0.578 nan 8.180 nan 0.000 0.499 37 V N 0.944 121.097 119.914 0.398 0.000 3.040 37 V HA 0.857 4.977 4.120 -0.000 0.000 0.312 37 V C -0.696 175.515 176.094 0.194 0.000 1.115 37 V CA -1.567 60.883 62.300 0.250 0.000 0.998 37 V CB 1.998 33.913 31.823 0.153 0.000 1.042 37 V HN 0.702 nan 8.190 nan 0.000 0.433 38 R N 1.721 122.230 120.500 0.015 0.000 2.740 38 R HA 0.733 5.073 4.340 -0.000 0.000 0.273 38 R C -1.302 174.946 176.300 -0.086 0.000 0.998 38 R CA -0.782 55.196 56.100 -0.204 0.000 0.900 38 R CB 2.321 32.183 30.300 -0.731 0.000 1.223 38 R HN 0.867 nan 8.270 nan 0.000 0.466 39 Q N 2.597 122.366 119.800 -0.052 0.000 2.325 39 Q HA 0.439 4.778 4.340 -0.000 0.000 0.270 39 Q C -1.513 174.474 176.000 -0.022 0.000 1.020 39 Q CA -0.833 54.973 55.803 0.005 0.000 0.785 39 Q CB 1.618 30.424 28.738 0.114 0.000 1.259 39 Q HN 0.637 nan 8.270 nan 0.000 0.452 40 I N 5.477 126.039 120.570 -0.014 0.000 2.525 40 I HA 0.423 4.593 4.170 -0.000 0.000 0.301 40 I C -2.159 173.969 176.117 0.019 0.000 0.992 40 I CA -2.493 58.810 61.300 0.005 0.000 1.162 40 I CB 1.577 39.582 38.000 0.008 0.000 1.332 40 I HN 0.588 nan 8.210 nan 0.000 0.458 41 P HA 0.003 nan 4.420 nan 0.000 0.261 41 P C 0.015 177.332 177.300 0.029 0.000 1.173 41 P CA 0.408 63.530 63.100 0.037 0.000 0.760 41 P CB 0.205 31.936 31.700 0.052 0.000 0.783 42 E N -0.962 119.253 120.200 0.024 0.000 3.562 42 E HA -0.292 4.058 4.350 -0.000 0.000 0.298 42 E C -0.062 176.545 176.600 0.012 0.000 0.830 42 E CA 1.279 57.690 56.400 0.019 0.000 1.013 42 E CB -0.857 28.857 29.700 0.024 0.000 1.510 42 E HN 0.571 nan 8.360 nan 0.000 0.463 43 K N 0.969 121.375 120.400 0.011 0.000 2.087 43 K HA 0.346 4.666 4.320 -0.000 0.000 0.255 43 K C 0.359 176.957 176.600 -0.003 0.000 0.988 43 K CA -0.674 55.617 56.287 0.006 0.000 0.915 43 K CB 1.036 33.542 32.500 0.009 0.000 1.043 43 K HN 0.116 nan 8.250 nan 0.000 0.457 44 R N 1.569 122.065 120.500 -0.006 0.000 2.582 44 R HA 0.172 4.511 4.340 -0.000 0.000 0.271 44 R C -0.267 176.021 176.300 -0.021 0.000 1.078 44 R CA -0.754 55.335 56.100 -0.018 0.000 1.127 44 R CB 0.311 30.601 30.300 -0.017 0.000 1.038 44 R HN 0.362 nan 8.270 nan 0.000 0.500 45 L N 1.595 122.791 121.223 -0.045 0.000 2.573 45 L HA -0.076 4.264 4.340 -0.000 0.000 0.290 45 L C 0.008 176.875 176.870 -0.005 0.000 1.247 45 L CA 1.433 56.242 54.840 -0.052 0.000 0.876 45 L CB 0.200 42.185 42.059 -0.122 0.000 1.123 45 L HN 0.829 nan 8.230 nan 0.000 0.505 46 E N 4.033 124.247 120.200 0.023 0.000 2.224 46 E HA 0.135 4.485 4.350 -0.000 0.000 0.265 46 E C -1.588 175.106 176.600 0.157 0.000 0.878 46 E CA -0.900 55.548 56.400 0.079 0.000 0.759 46 E CB 0.719 30.443 29.700 0.040 0.000 1.164 46 E HN 0.594 nan 8.360 nan 0.000 0.414 47 W N 5.536 126.849 121.300 0.022 0.000 2.216 47 W HA 0.198 4.857 4.660 -0.001 0.000 0.326 47 W C -0.457 176.137 176.519 0.124 0.000 1.319 47 W CA -0.041 57.343 57.345 0.065 0.000 1.213 47 W CB 0.956 30.441 29.460 0.041 0.000 1.171 47 W HN 0.371 nan 8.180 nan 0.000 0.557 48 V N 4.481 124.182 119.914 -0.356 0.000 3.151 48 V HA 0.489 4.609 4.120 -0.000 0.000 0.241 48 V C 0.594 176.360 176.094 -0.547 0.000 1.173 48 V CA 0.750 62.882 62.300 -0.280 0.000 1.154 48 V CB -0.434 31.509 31.823 0.200 0.000 0.898 48 V HN 0.765 nan 8.190 nan 0.000 0.473 49 A N -0.854 121.587 122.820 -0.632 0.000 2.594 49 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 49 A C -0.932 176.705 177.584 0.089 0.000 1.056 49 A CA -0.251 51.597 52.037 -0.316 0.000 0.693 49 A CB 1.519 20.613 19.000 0.157 0.000 1.278 49 A HN 0.058 nan 8.150 nan 0.000 0.408 50 S N 0.105 115.954 115.700 0.248 0.000 2.569 50 S HA 0.805 5.275 4.470 -0.000 0.000 0.280 50 S C -1.028 173.738 174.600 0.277 0.000 1.111 50 S CA -0.424 57.986 58.200 0.350 0.000 0.887 50 S CB 1.730 65.183 63.200 0.422 0.000 1.095 50 S HN 1.076 nan 8.310 nan 0.000 0.476 51 I N 2.463 123.174 120.570 0.234 0.000 2.499 51 I HA 0.472 4.641 4.170 -0.000 0.000 0.288 51 I C 0.117 176.359 176.117 0.209 0.000 1.048 51 I CA -0.277 61.153 61.300 0.216 0.000 1.062 51 I CB 1.598 39.692 38.000 0.156 0.000 1.238 51 I HN 0.804 nan 8.210 nan 0.000 0.426 52 S N 3.964 119.811 115.700 0.246 0.000 2.655 52 S HA 0.155 4.625 4.470 -0.000 0.000 0.265 52 S C 1.193 175.875 174.600 0.136 0.000 1.240 52 S CA 0.186 58.504 58.200 0.196 0.000 0.986 52 S CB 1.608 64.951 63.200 0.239 0.000 0.985 52 S HN 0.730 nan 8.310 nan 0.000 0.562 53 S N 0.745 116.507 115.700 0.103 0.000 2.383 53 S HA -0.027 4.443 4.470 -0.000 0.000 0.229 53 S C 1.768 176.404 174.600 0.060 0.000 1.030 53 S CA 1.446 59.684 58.200 0.063 0.000 1.002 53 S CB -1.354 61.857 63.200 0.018 0.000 0.829 53 S HN 0.997 nan 8.310 nan 0.000 0.467 54 G N -0.978 107.863 108.800 0.068 0.000 2.920 54 G HA2 0.377 4.336 3.960 -0.000 0.000 0.208 54 G HA3 0.377 4.336 3.960 -0.000 0.000 0.208 54 G C 0.988 175.927 174.900 0.064 0.000 1.159 54 G CA 0.348 45.483 45.100 0.059 0.000 0.784 54 G HN 1.196 nan 8.290 nan 0.000 0.535 55 G N -0.209 108.640 108.800 0.083 0.000 2.141 55 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 55 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 55 G C 0.303 175.238 174.900 0.060 0.000 0.982 55 G CA -0.002 45.145 45.100 0.079 0.000 0.662 55 G HN 0.473 nan 8.290 nan 0.000 0.527 56 I N 2.441 123.048 120.570 0.062 0.000 2.471 56 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 56 I C 1.197 177.254 176.117 -0.101 0.000 1.079 56 I CA 0.405 61.679 61.300 -0.043 0.000 1.398 56 I CB 1.003 38.984 38.000 -0.031 0.000 1.403 56 I HN 0.288 nan 8.210 nan 0.000 0.530 57 T N 2.759 117.164 114.554 -0.249 0.000 2.895 57 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 57 T C -0.858 173.497 174.700 -0.574 0.000 1.014 57 T CA -0.681 61.264 62.100 -0.259 0.000 1.037 57 T CB 1.303 70.112 68.868 -0.097 0.000 1.006 57 T HN 0.316 nan 8.240 nan 0.000 0.468 58 Y N 0.210 120.284 120.300 -0.377 0.000 2.470 58 Y HA 0.615 5.165 4.550 -0.001 0.000 0.341 58 Y C -1.162 174.451 175.900 -0.479 0.000 1.021 58 Y CA -1.195 56.822 58.100 -0.138 0.000 1.025 58 Y CB 1.995 40.609 38.460 0.256 0.000 1.266 58 Y HN 0.727 nan 8.280 nan 0.000 0.448 59 Y N 2.365 122.824 120.300 0.265 0.000 2.544 59 Y HA 0.574 5.123 4.550 -0.000 0.000 0.342 59 Y C -2.560 173.322 175.900 -0.030 0.000 1.062 59 Y CA -2.481 55.540 58.100 -0.132 0.000 1.023 59 Y CB 1.947 40.360 38.460 -0.078 0.000 1.308 59 Y HN 0.334 nan 8.280 nan 0.000 0.457 60 P HA 0.161 nan 4.420 nan 0.000 0.278 60 P C -0.252 177.093 177.300 0.074 0.000 1.266 60 P CA -0.198 63.000 63.100 0.163 0.000 0.807 60 P CB 1.426 33.199 31.700 0.122 0.000 1.094 61 D N -0.409 120.039 120.400 0.081 0.000 2.218 61 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 61 D C 1.904 178.176 176.300 -0.046 0.000 0.976 61 D CA 1.517 55.531 54.000 0.022 0.000 0.853 61 D CB -0.451 40.370 40.800 0.034 0.000 0.939 61 D HN 0.422 nan 8.370 nan 0.000 0.481 62 S N -0.070 115.593 115.700 -0.062 0.000 2.419 62 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 62 S C 1.957 176.409 174.600 -0.246 0.000 1.016 62 S CA 1.344 59.473 58.200 -0.117 0.000 0.974 62 S CB -0.253 62.892 63.200 -0.093 0.000 0.786 62 S HN 0.268 nan 8.310 nan 0.000 0.492 63 V N -2.760 116.968 119.914 -0.309 0.000 3.485 63 V HA 0.439 4.559 4.120 -0.000 0.000 0.280 63 V C 0.415 176.263 176.094 -0.410 0.000 1.495 63 V CA -0.478 61.476 62.300 -0.576 0.000 1.018 63 V CB -0.589 30.657 31.823 -0.961 0.000 0.818 63 V HN 0.268 nan 8.190 nan 0.000 0.436 64 K N 1.435 121.689 120.400 -0.243 0.000 2.484 64 K HA 0.380 4.699 4.320 -0.000 0.000 0.280 64 K C 1.312 177.782 176.600 -0.217 0.000 1.013 64 K CA 1.362 57.509 56.287 -0.233 0.000 1.029 64 K CB 0.224 32.698 32.500 -0.044 0.000 0.902 64 K HN 0.886 nan 8.250 nan 0.000 0.481 65 G N 3.719 112.363 108.800 -0.261 0.000 2.217 65 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.246 65 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.246 65 G C 0.856 175.672 174.900 -0.139 0.000 0.990 65 G CA 0.465 45.466 45.100 -0.165 0.000 0.627 65 G HN 0.718 nan 8.290 nan 0.000 0.522 66 R N -1.470 118.938 120.500 -0.153 0.000 2.243 66 R HA 0.380 4.719 4.340 -0.000 0.000 0.193 66 R C 0.161 176.565 176.300 0.172 0.000 0.933 66 R CA 0.124 56.215 56.100 -0.014 0.000 1.105 66 R CB 0.353 30.644 30.300 -0.015 0.000 1.169 66 R HN 0.223 nan 8.270 nan 0.000 0.599 67 F N 1.399 121.183 119.950 -0.277 0.000 2.399 67 F HA 0.408 4.935 4.527 -0.000 0.000 0.334 67 F C 0.235 175.830 175.800 -0.341 0.000 1.097 67 F CA -0.893 56.958 58.000 -0.250 0.000 1.076 67 F CB 1.818 40.717 39.000 -0.168 0.000 1.162 67 F HN -0.253 nan 8.300 nan 0.000 0.495 68 T N 4.632 119.186 114.554 0.002 0.000 2.848 68 T HA 0.508 4.857 4.350 -0.000 0.000 0.285 68 T C -0.580 174.240 174.700 0.201 0.000 0.995 68 T CA -0.463 61.696 62.100 0.098 0.000 0.970 68 T CB 1.814 70.700 68.868 0.030 0.000 0.976 68 T HN 0.496 nan 8.240 nan 0.000 0.441 69 I N 3.338 124.143 120.570 0.392 0.000 2.437 69 I HA 0.700 4.869 4.170 -0.000 0.000 0.298 69 I C -0.181 176.090 176.117 0.257 0.000 0.984 69 I CA 0.016 61.502 61.300 0.311 0.000 1.214 69 I CB 0.855 39.059 38.000 0.339 0.000 1.365 69 I HN 0.839 nan 8.210 nan 0.000 0.469 70 S N 7.030 122.890 115.700 0.268 0.000 2.615 70 S HA 0.647 5.116 4.470 -0.000 0.000 0.269 70 S C -0.981 173.789 174.600 0.283 0.000 1.161 70 S CA -0.998 57.349 58.200 0.245 0.000 0.817 70 S CB 2.050 65.377 63.200 0.211 0.000 1.131 70 S HN 0.843 nan 8.310 nan 0.000 0.467 71 R N 0.300 120.945 120.500 0.241 0.000 2.604 71 R HA 0.436 4.776 4.340 -0.000 0.000 0.281 71 R C -2.265 174.165 176.300 0.217 0.000 1.020 71 R CA -0.376 55.839 56.100 0.192 0.000 0.899 71 R CB 1.748 32.133 30.300 0.141 0.000 1.205 71 R HN 0.786 nan 8.270 nan 0.000 0.450 72 D N 2.892 123.421 120.400 0.215 0.000 2.443 72 D HA 0.155 4.795 4.640 -0.000 0.000 0.221 72 D C -0.109 176.282 176.300 0.152 0.000 1.097 72 D CA -0.324 53.796 54.000 0.200 0.000 0.865 72 D CB 1.091 42.039 40.800 0.247 0.000 1.034 72 D HN 0.483 nan 8.370 nan 0.000 0.511 73 N N 2.508 121.282 118.700 0.123 0.000 2.331 73 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 73 N C 1.713 177.261 175.510 0.065 0.000 1.019 73 N CA 0.473 53.580 53.050 0.096 0.000 0.881 73 N CB 0.320 38.851 38.487 0.074 0.000 0.972 73 N HN 0.280 nan 8.380 nan 0.000 0.435 74 V N 0.936 120.889 119.914 0.065 0.000 2.346 74 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 74 V C 2.051 178.167 176.094 0.038 0.000 1.037 74 V CA 1.344 63.671 62.300 0.044 0.000 1.029 74 V CB -0.188 31.661 31.823 0.044 0.000 0.663 74 V HN 0.219 nan 8.190 nan 0.000 0.454 75 R N -0.077 120.457 120.500 0.058 0.000 2.275 75 R HA 0.087 4.427 4.340 -0.000 0.000 0.199 75 R C 0.658 176.979 176.300 0.036 0.000 0.989 75 R CA 0.467 56.597 56.100 0.049 0.000 1.016 75 R CB -0.184 30.161 30.300 0.076 0.000 0.918 75 R HN 0.544 nan 8.270 nan 0.000 0.473 76 N N 0.776 119.509 118.700 0.056 0.000 2.726 76 N HA -0.160 4.579 4.740 -0.000 0.000 0.253 76 N C -1.529 174.093 175.510 0.187 0.000 1.059 76 N CA 0.505 53.585 53.050 0.049 0.000 0.701 76 N CB -1.002 37.397 38.487 -0.147 0.000 0.899 76 N HN 0.212 nan 8.380 nan 0.000 0.548 77 I N 0.460 121.162 120.570 0.220 0.000 2.498 77 I HA 0.415 4.584 4.170 -0.000 0.000 0.290 77 I C -0.288 175.714 176.117 -0.192 0.000 1.032 77 I CA -1.096 60.235 61.300 0.052 0.000 1.073 77 I CB 1.678 39.548 38.000 -0.216 0.000 1.251 77 I HN 0.066 nan 8.210 nan 0.000 0.426 78 L N 6.888 127.897 121.223 -0.357 0.000 2.317 78 L HA 0.573 4.912 4.340 -0.000 0.000 0.281 78 L C -1.464 175.299 176.870 -0.179 0.000 1.024 78 L CA -0.029 54.590 54.840 -0.368 0.000 0.810 78 L CB 0.922 42.563 42.059 -0.697 0.000 1.240 78 L HN 0.311 nan 8.230 nan 0.000 0.427 79 Y N 4.442 124.902 120.300 0.266 0.000 2.524 79 Y HA 0.663 5.212 4.550 -0.001 0.000 0.344 79 Y C -0.826 175.132 175.900 0.096 0.000 1.012 79 Y CA -0.866 57.351 58.100 0.195 0.000 1.068 79 Y CB 1.936 40.432 38.460 0.060 0.000 1.249 79 Y HN 0.453 nan 8.280 nan 0.000 0.468 80 L N 2.911 124.000 121.223 -0.224 0.000 2.372 80 L HA 0.514 4.853 4.340 -0.000 0.000 0.273 80 L C -0.834 175.750 176.870 -0.476 0.000 0.989 80 L CA -0.622 53.859 54.840 -0.599 0.000 0.841 80 L CB 1.300 42.476 42.059 -1.472 0.000 1.225 80 L HN 0.681 nan 8.230 nan 0.000 0.414 81 Q N 3.967 123.581 119.800 -0.311 0.000 2.230 81 Q HA 0.847 5.187 4.340 -0.000 0.000 0.248 81 Q C -1.744 173.983 176.000 -0.455 0.000 0.915 81 Q CA -0.013 55.601 55.803 -0.314 0.000 0.900 81 Q CB 1.345 29.972 28.738 -0.185 0.000 1.229 81 Q HN 0.727 nan 8.270 nan 0.000 0.439 82 L N 2.314 123.573 121.223 0.060 0.000 2.672 82 L HA 0.559 4.898 4.340 -0.000 0.000 0.256 82 L C -1.035 175.873 176.870 0.065 0.000 0.946 82 L CA -0.633 54.260 54.840 0.088 0.000 0.889 82 L CB 2.364 44.450 42.059 0.046 0.000 1.441 82 L HN 0.641 nan 8.230 nan 0.000 0.418 83 R N 0.038 120.585 120.500 0.080 0.000 2.807 83 R HA 0.425 4.765 4.340 -0.000 0.000 0.276 83 R C 0.579 176.921 176.300 0.070 0.000 0.979 83 R CA -0.625 55.508 56.100 0.055 0.000 0.928 83 R CB 1.987 32.307 30.300 0.034 0.000 1.191 83 R HN 0.642 nan 8.270 nan 0.000 0.471 84 S N 1.286 117.020 115.700 0.057 0.000 2.374 84 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 84 S C 1.424 176.070 174.600 0.077 0.000 1.037 84 S CA 2.067 60.307 58.200 0.067 0.000 1.024 84 S CB -0.040 63.191 63.200 0.051 0.000 0.861 84 S HN 0.721 nan 8.310 nan 0.000 0.456 85 E N 0.261 120.498 120.200 0.062 0.000 2.478 85 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 85 E C 0.610 177.263 176.600 0.087 0.000 1.046 85 E CA 0.783 57.220 56.400 0.061 0.000 0.870 85 E CB -0.448 29.272 29.700 0.034 0.000 0.818 85 E HN 0.545 nan 8.360 nan 0.000 0.527 86 D N 1.528 122.005 120.400 0.129 0.000 2.355 86 D HA -0.011 4.629 4.640 -0.000 0.000 0.218 86 D C -0.010 176.456 176.300 0.278 0.000 1.004 86 D CA 0.430 54.571 54.000 0.235 0.000 0.880 86 D CB -0.013 40.967 40.800 0.300 0.000 0.911 86 D HN 0.058 nan 8.370 nan 0.000 0.528 87 T N 1.501 116.166 114.554 0.185 0.000 2.831 87 T HA 0.388 4.737 4.350 -0.000 0.000 0.291 87 T C 0.256 175.046 174.700 0.150 0.000 0.981 87 T CA 0.149 62.355 62.100 0.177 0.000 1.174 87 T CB 0.713 69.662 68.868 0.136 0.000 0.929 87 T HN 0.169 nan 8.240 nan 0.000 0.532 88 A N 3.266 126.191 122.820 0.176 0.000 2.522 88 A HA 0.573 4.893 4.320 -0.000 0.000 0.291 88 A C -1.777 175.834 177.584 0.045 0.000 1.039 88 A CA -0.916 51.134 52.037 0.022 0.000 0.643 88 A CB 0.578 19.451 19.000 -0.212 0.000 1.310 88 A HN 0.636 nan 8.150 nan 0.000 0.436 89 L N 1.117 122.304 121.223 -0.061 0.000 2.281 89 L HA 0.620 4.960 4.340 -0.000 0.000 0.285 89 L C -1.337 175.417 176.870 -0.193 0.000 1.074 89 L CA 0.183 54.972 54.840 -0.085 0.000 0.817 89 L CB 0.019 42.008 42.059 -0.117 0.000 1.168 89 L HN 0.531 nan 8.230 nan 0.000 0.434 90 Y N 4.747 124.992 120.300 -0.091 0.000 2.330 90 Y HA 0.485 5.035 4.550 -0.001 0.000 0.336 90 Y C -0.743 175.190 175.900 0.054 0.000 1.036 90 Y CA -0.101 58.048 58.100 0.081 0.000 1.125 90 Y CB 1.081 39.607 38.460 0.110 0.000 1.194 90 Y HN 0.438 nan 8.280 nan 0.000 0.469 91 Y N 1.151 121.674 120.300 0.372 0.000 2.468 91 Y HA 0.473 5.023 4.550 -0.001 0.000 0.342 91 Y C -0.175 175.789 175.900 0.106 0.000 1.021 91 Y CA -1.118 57.126 58.100 0.240 0.000 1.079 91 Y CB 1.535 40.064 38.460 0.115 0.000 1.226 91 Y HN 0.604 nan 8.280 nan 0.000 0.460 92 c N 2.934 121.505 118.600 -0.049 0.000 2.388 92 c HA 0.922 5.492 4.570 -0.000 0.000 0.362 92 c C -0.191 173.828 174.090 -0.118 0.000 1.266 92 c CA -0.203 55.787 56.329 -0.565 0.000 2.028 92 c CB -1.338 40.781 42.510 -0.653 0.000 2.440 92 c HN 0.841 nan 8.230 nan 0.000 0.547 93 A N 6.231 128.968 122.820 -0.137 0.000 2.455 93 A HA 0.726 5.046 4.320 -0.000 0.000 0.300 93 A C -0.768 176.840 177.584 0.040 0.000 1.040 93 A CA -0.512 51.574 52.037 0.082 0.000 0.697 93 A CB 1.085 20.183 19.000 0.163 0.000 1.265 93 A HN 0.815 nan 8.150 nan 0.000 0.407 94 R N 2.137 122.694 120.500 0.095 0.000 2.233 94 R HA 0.349 4.688 4.340 -0.000 0.000 0.334 94 R C 0.845 177.178 176.300 0.056 0.000 1.037 94 R CA 0.389 56.519 56.100 0.051 0.000 0.920 94 R CB 0.622 30.915 30.300 -0.012 0.000 1.137 94 R HN 0.962 nan 8.270 nan 0.000 0.492 95 G N 2.734 111.568 108.800 0.056 0.000 2.683 95 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.213 95 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.213 95 G C 0.263 175.170 174.900 0.011 0.000 1.142 95 G CA 0.108 45.238 45.100 0.050 0.000 0.793 95 G HN 0.428 nan 8.290 nan 0.000 0.534 96 Q N -0.353 119.450 119.800 0.006 0.000 2.180 96 Q HA 0.520 4.859 4.340 -0.000 0.000 0.241 96 Q C 0.972 176.961 176.000 -0.019 0.000 0.970 96 Q CA 0.138 55.941 55.803 -0.001 0.000 0.919 96 Q CB 1.037 29.792 28.738 0.029 0.000 1.222 96 Q HN 0.332 nan 8.270 nan 0.000 0.482 97 G N 1.162 109.953 108.800 -0.015 0.000 2.574 97 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.286 97 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.286 97 G C 0.151 175.005 174.900 -0.077 0.000 1.212 97 G CA 0.415 45.496 45.100 -0.031 0.000 0.979 97 G HN 0.557 nan 8.290 nan 0.000 0.557 102 Y N 0.687 120.891 120.300 -0.160 0.000 2.499 102 Y HA 0.718 5.268 4.550 -0.001 0.000 0.347 102 Y C -0.468 175.382 175.900 -0.085 0.000 0.987 102 Y CA 0.037 57.941 58.100 -0.327 0.000 1.044 102 Y CB 1.882 40.205 38.460 -0.228 0.000 1.245 102 Y HN 0.622 nan 8.280 nan 0.000 0.461 103 W N 0.447 121.823 121.300 0.126 0.000 3.062 103 W HA 0.855 5.515 4.660 -0.000 0.000 0.336 103 W C -0.325 176.274 176.519 0.134 0.000 1.224 103 W CA -1.815 55.577 57.345 0.078 0.000 1.159 103 W CB 0.326 29.767 29.460 -0.031 0.000 1.454 103 W HN 0.755 nan 8.180 nan 0.000 0.569 104 G N 0.393 109.454 108.800 0.434 0.000 2.508 104 G HA2 0.290 4.250 3.960 -0.000 0.000 0.278 104 G HA3 0.290 4.250 3.960 -0.000 0.000 0.278 104 G C 0.532 175.727 174.900 0.492 0.000 1.389 104 G CA 0.092 45.393 45.100 0.335 0.000 1.050 104 G HN 0.723 nan 8.290 nan 0.000 0.522 105 Q N -0.546 119.428 119.800 0.290 0.000 2.331 105 Q HA 0.279 4.619 4.340 -0.000 0.000 0.203 105 Q C 0.832 176.891 176.000 0.099 0.000 0.944 105 Q CA 1.179 57.129 55.803 0.246 0.000 0.892 105 Q CB -0.192 28.619 28.738 0.122 0.000 0.983 105 Q HN 1.832 nan 8.270 nan 0.000 0.482 106 G N 0.147 108.907 108.800 -0.068 0.000 2.650 106 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.686 106 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.686 106 G C -1.212 173.598 174.900 -0.150 0.000 1.205 106 G CA -0.201 44.630 45.100 -0.449 0.000 0.781 106 G HN 0.320 nan 8.290 nan 0.000 0.648 107 T N 0.359 114.864 114.554 -0.082 0.000 2.881 107 T HA 0.575 4.924 4.350 -0.000 0.000 0.290 107 T C -0.391 174.325 174.700 0.026 0.000 1.000 107 T CA -0.416 61.681 62.100 -0.004 0.000 0.978 107 T CB 1.193 70.088 68.868 0.045 0.000 0.997 107 T HN 1.408 nan 8.240 nan 0.000 0.443 108 L N 6.278 127.501 121.223 -0.001 0.000 2.305 108 L HA 0.693 5.032 4.340 -0.000 0.000 0.281 108 L C -0.867 176.024 176.870 0.034 0.000 1.085 108 L CA -0.006 54.850 54.840 0.027 0.000 0.813 108 L CB 1.023 43.068 42.059 -0.023 0.000 1.157 108 L HN 0.454 nan 8.230 nan 0.000 0.436 109 V N 4.254 124.234 119.914 0.110 0.000 2.409 109 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 109 V C -0.177 175.969 176.094 0.087 0.000 1.020 109 V CA -0.472 61.855 62.300 0.044 0.000 0.848 109 V CB 1.602 33.395 31.823 -0.050 0.000 0.990 109 V HN 0.846 nan 8.190 nan 0.000 0.430 110 T N 4.511 119.095 114.554 0.050 0.000 2.842 110 T HA 0.398 4.748 4.350 -0.000 0.000 0.308 110 T C -0.231 174.531 174.700 0.104 0.000 1.041 110 T CA -0.350 61.801 62.100 0.086 0.000 0.964 110 T CB 1.277 70.177 68.868 0.053 0.000 0.972 110 T HN 0.302 nan 8.240 nan 0.000 0.460 111 V N 3.707 123.689 119.914 0.113 0.000 2.368 111 V HA 0.689 4.809 4.120 -0.000 0.000 0.266 111 V C 0.346 176.508 176.094 0.113 0.000 1.045 111 V CA -0.106 62.250 62.300 0.094 0.000 0.899 111 V CB 0.635 32.509 31.823 0.086 0.000 1.006 111 V HN 0.942 nan 8.190 nan 0.000 0.470 112 S N 3.045 118.810 115.700 0.108 0.000 2.578 112 S HA 0.333 4.803 4.470 -0.000 0.000 0.272 112 S C 0.522 175.163 174.600 0.070 0.000 1.145 112 S CA 0.095 58.359 58.200 0.106 0.000 0.835 112 S CB 1.938 65.258 63.200 0.200 0.000 1.104 112 S HN 0.885 nan 8.310 nan 0.000 0.458 113 S N 1.453 117.170 115.700 0.028 0.000 2.556 113 S HA 0.556 5.026 4.470 -0.000 0.000 0.216 113 S C 0.789 175.384 174.600 -0.009 0.000 0.970 113 S CA 0.206 58.411 58.200 0.010 0.000 0.912 113 S CB -0.078 63.118 63.200 -0.007 0.000 0.790 113 S HN 1.146 nan 8.310 nan 0.000 0.504 114 A N 1.791 124.592 122.820 -0.030 0.000 2.313 114 A HA 0.599 4.919 4.320 -0.000 0.000 0.261 114 A C 0.214 177.831 177.584 0.056 0.000 1.090 114 A CA -0.529 51.457 52.037 -0.084 0.000 0.807 114 A CB 0.450 19.214 19.000 -0.393 0.000 1.055 114 A HN 0.497 nan 8.150 nan 0.000 0.492 115 K N -0.203 120.233 120.400 0.061 0.000 2.211 115 K HA 0.518 4.838 4.320 -0.000 0.000 0.237 115 K C 0.099 176.855 176.600 0.260 0.000 1.002 115 K CA -0.379 55.990 56.287 0.136 0.000 0.885 115 K CB 1.212 33.761 32.500 0.080 0.000 1.136 115 K HN 0.809 nan 8.250 nan 0.000 0.448 116 T N -1.157 113.544 114.554 0.245 0.000 2.918 116 T HA 0.195 4.545 4.350 -0.000 0.000 0.302 116 T C -0.135 174.727 174.700 0.269 0.000 1.045 116 T CA -0.350 61.934 62.100 0.307 0.000 1.114 116 T CB 0.595 69.585 68.868 0.202 0.000 0.965 116 T HN 0.415 nan 8.240 nan 0.000 0.540 117 T N 4.945 119.699 114.554 0.333 0.000 2.937 117 T HA 0.507 4.857 4.350 -0.000 0.000 0.297 117 T C -2.770 172.063 174.700 0.222 0.000 0.991 117 T CA -1.035 61.205 62.100 0.233 0.000 0.990 117 T CB 1.854 70.841 68.868 0.198 0.000 0.991 117 T HN 0.581 nan 8.240 nan 0.000 0.440 118 P HA 0.345 nan 4.420 nan 0.000 0.276 118 P C -2.717 174.590 177.300 0.012 0.000 1.244 118 P CA -1.803 61.356 63.100 0.098 0.000 0.801 118 P CB -0.122 31.641 31.700 0.105 0.000 1.006 119 P HA 0.114 nan 4.420 nan 0.000 0.274 119 P C -0.423 176.818 177.300 -0.098 0.000 1.231 119 P CA -0.022 63.045 63.100 -0.054 0.000 0.790 119 P CB 0.509 32.091 31.700 -0.196 0.000 0.951 120 S N 0.374 115.990 115.700 -0.140 0.000 2.525 120 S HA 0.392 4.862 4.470 -0.000 0.000 0.278 120 S C -0.077 174.191 174.600 -0.553 0.000 1.234 120 S CA -0.567 57.429 58.200 -0.340 0.000 1.058 120 S CB 0.702 63.683 63.200 -0.364 0.000 0.983 120 S HN 0.216 nan 8.310 nan 0.000 0.495 121 V N 4.212 123.774 119.914 -0.587 0.000 2.444 121 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 121 V C -1.511 174.330 176.094 -0.422 0.000 1.022 121 V CA -0.671 61.373 62.300 -0.427 0.000 0.850 121 V CB 0.713 32.403 31.823 -0.223 0.000 0.992 121 V HN 0.786 nan 8.190 nan 0.000 0.426 122 Y N 5.884 126.199 120.300 0.025 0.000 2.409 122 Y HA 0.600 5.150 4.550 -0.001 0.000 0.343 122 Y C -2.254 173.676 175.900 0.050 0.000 0.973 122 Y CA -3.310 54.812 58.100 0.036 0.000 1.064 122 Y CB 1.950 40.435 38.460 0.042 0.000 1.207 122 Y HN 0.411 nan 8.280 nan 0.000 0.452 123 P HA 0.279 nan 4.420 nan 0.000 0.278 123 P C -0.998 176.404 177.300 0.169 0.000 1.238 123 P CA -0.216 62.990 63.100 0.177 0.000 0.794 123 P CB 1.457 33.255 31.700 0.164 0.000 0.955 124 L N 1.936 123.255 121.223 0.160 0.000 2.345 124 L HA 0.705 5.044 4.340 -0.000 0.000 0.274 124 L C 0.160 177.068 176.870 0.063 0.000 0.999 124 L CA -0.559 54.346 54.840 0.109 0.000 0.849 124 L CB 1.447 43.569 42.059 0.105 0.000 1.220 124 L HN 0.398 nan 8.230 nan 0.000 0.422 125 A N 3.868 126.728 122.820 0.068 0.000 2.454 125 A HA 0.958 5.278 4.320 -0.000 0.000 0.302 125 A C -2.565 175.066 177.584 0.079 0.000 1.079 125 A CA -1.342 50.730 52.037 0.058 0.000 0.731 125 A CB 0.973 20.091 19.000 0.197 0.000 1.299 125 A HN 0.473 nan 8.150 nan 0.000 0.413 126 P HA 0.342 nan 4.420 nan 0.000 0.267 126 P C 0.587 177.949 177.300 0.104 0.000 1.200 126 P CA 0.283 63.437 63.100 0.090 0.000 0.772 126 P CB 0.399 32.176 31.700 0.128 0.000 0.855 127 G N 0.570 109.412 108.800 0.070 0.000 2.634 127 G HA2 0.333 4.292 3.960 -0.000 0.000 0.255 127 G HA3 0.333 4.292 3.960 -0.000 0.000 0.255 127 G C 0.171 175.109 174.900 0.064 0.000 1.205 127 G CA -0.693 44.443 45.100 0.060 0.000 0.884 127 G HN 0.843 nan 8.290 nan 0.000 0.549 128 C N -0.919 118.412 119.300 0.050 0.000 2.649 128 C HA 0.903 5.363 4.460 -0.000 0.000 0.377 128 C C 1.062 176.074 174.990 0.037 0.000 1.321 128 C CA 0.065 59.109 59.018 0.044 0.000 2.368 128 C CB -0.177 27.583 27.740 0.033 0.000 2.597 128 C HN 1.995 nan 8.230 nan 0.000 0.678 129 G N 1.057 109.877 108.800 0.033 0.000 2.354 129 G HA2 0.249 4.208 3.960 -0.000 0.000 0.582 129 G HA3 0.249 4.208 3.960 -0.000 0.000 0.582 129 G C -1.294 173.623 174.900 0.030 0.000 1.316 129 G CA -0.463 44.653 45.100 0.028 0.000 0.995 129 G HN 0.852 nan 8.290 nan 0.000 0.573 134 T N 1.276 115.855 114.554 0.042 0.000 2.885 134 T HA 0.794 5.143 4.350 -0.000 0.000 0.322 134 T C -0.291 174.431 174.700 0.036 0.000 1.387 134 T CA 0.347 62.467 62.100 0.033 0.000 1.041 134 T CB 1.447 70.330 68.868 0.025 0.000 1.287 134 T HN 1.812 nan 8.240 nan 0.000 0.491 135 G N 0.865 109.683 108.800 0.030 0.000 2.617 135 G HA2 0.053 4.013 3.960 -0.000 0.000 0.686 135 G HA3 0.053 4.013 3.960 -0.000 0.000 0.686 135 G C 0.423 175.342 174.900 0.032 0.000 1.214 135 G CA 0.083 45.199 45.100 0.028 0.000 0.796 135 G HN 1.214 nan 8.290 nan 0.000 0.654 136 S N -1.253 114.462 115.700 0.025 0.000 2.528 136 S HA 0.480 4.950 4.470 -0.000 0.000 0.219 136 S C 1.228 175.845 174.600 0.028 0.000 0.985 136 S CA 1.183 59.400 58.200 0.027 0.000 0.914 136 S CB 0.101 63.313 63.200 0.019 0.000 0.776 136 S HN 2.203 nan 8.310 nan 0.000 0.526 137 S N 0.091 115.804 115.700 0.022 0.000 2.600 137 S HA 0.799 5.269 4.470 -0.000 0.000 0.300 137 S C -0.968 173.639 174.600 0.011 0.000 1.087 137 S CA -0.743 57.464 58.200 0.011 0.000 0.965 137 S CB 1.951 65.146 63.200 -0.009 0.000 1.089 137 S HN 0.456 nan 8.310 nan 0.000 0.496 138 V N 1.281 121.186 119.914 -0.016 0.000 2.760 138 V HA 0.685 4.805 4.120 -0.000 0.000 0.309 138 V C -0.986 175.011 176.094 -0.162 0.000 1.077 138 V CA -0.153 62.115 62.300 -0.052 0.000 0.910 138 V CB 2.172 34.004 31.823 0.014 0.000 1.008 138 V HN 1.139 nan 8.190 nan 0.000 0.424 139 T N 8.036 122.493 114.554 -0.162 0.000 2.794 139 T HA 0.689 5.038 4.350 -0.000 0.000 0.280 139 T C -0.437 174.105 174.700 -0.262 0.000 0.987 139 T CA -0.170 61.814 62.100 -0.194 0.000 0.993 139 T CB 0.965 69.778 68.868 -0.093 0.000 0.939 139 T HN 0.546 nan 8.240 nan 0.000 0.449 140 L N 1.641 122.654 121.223 -0.350 0.000 2.279 140 L HA 0.958 5.298 4.340 -0.000 0.000 0.262 140 L C 0.544 177.308 176.870 -0.178 0.000 1.019 140 L CA -0.970 53.670 54.840 -0.333 0.000 0.823 140 L CB 2.288 44.034 42.059 -0.522 0.000 1.358 140 L HN 0.810 nan 8.230 nan 0.000 0.432 141 G N -0.698 108.146 108.800 0.073 0.000 2.649 141 G HA2 0.585 4.544 3.960 -0.000 0.000 0.290 141 G HA3 0.585 4.544 3.960 -0.000 0.000 0.290 141 G C -2.201 172.973 174.900 0.458 0.000 1.426 141 G CA -0.337 44.953 45.100 0.315 0.000 0.794 141 G HN 0.577 nan 8.290 nan 0.000 0.483 142 c N -0.205 118.652 118.600 0.428 0.000 2.482 142 c HA 0.668 5.238 4.570 -0.000 0.000 0.317 142 c C -0.471 173.724 174.090 0.175 0.000 1.197 142 c CA -0.609 55.843 56.329 0.205 0.000 1.432 142 c CB 0.784 43.292 42.510 -0.003 0.000 2.062 142 c HN 0.774 nan 8.230 nan 0.000 0.471 143 L N 4.548 125.864 121.223 0.154 0.000 2.275 143 L HA 0.728 5.068 4.340 -0.000 0.000 0.288 143 L C -0.610 176.306 176.870 0.076 0.000 1.046 143 L CA 0.225 55.158 54.840 0.155 0.000 0.805 143 L CB 1.180 43.373 42.059 0.222 0.000 1.193 143 L HN 0.512 nan 8.230 nan 0.000 0.426 144 V N 5.800 125.764 119.914 0.084 0.000 2.304 144 V HA 0.453 4.572 4.120 -0.000 0.000 0.278 144 V C -0.161 176.036 176.094 0.172 0.000 1.018 144 V CA -0.676 61.642 62.300 0.029 0.000 0.814 144 V CB 0.919 32.723 31.823 -0.031 0.000 1.021 144 V HN 0.764 nan 8.190 nan 0.000 0.440 145 K N 3.003 123.465 120.400 0.103 0.000 2.324 145 K HA 0.659 4.979 4.320 -0.000 0.000 0.253 145 K C 0.620 177.310 176.600 0.150 0.000 0.932 145 K CA 0.172 56.553 56.287 0.156 0.000 0.799 145 K CB 1.700 34.297 32.500 0.161 0.000 1.154 145 K HN 0.889 nan 8.250 nan 0.000 0.425 146 G N 3.282 112.155 108.800 0.122 0.000 2.248 146 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 146 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 146 G C -0.840 174.123 174.900 0.104 0.000 1.082 146 G CA 0.702 45.842 45.100 0.065 0.000 0.863 146 G HN 0.633 nan 8.290 nan 0.000 0.495 147 Y N -1.962 118.365 120.300 0.046 0.000 2.567 147 Y HA 0.892 5.442 4.550 -0.000 0.000 0.333 147 Y C -0.508 175.541 175.900 0.248 0.000 1.106 147 Y CA -3.178 54.911 58.100 -0.018 0.000 1.157 147 Y CB 1.543 39.783 38.460 -0.368 0.000 1.277 147 Y HN 0.485 nan 8.280 nan 0.000 0.490 148 F N 3.482 123.568 119.950 0.226 0.000 2.635 148 F HA 0.629 5.156 4.527 -0.000 0.000 0.314 148 F C -3.010 173.033 175.800 0.406 0.000 1.119 148 F CA -2.298 55.888 58.000 0.310 0.000 1.000 148 F CB 2.264 41.369 39.000 0.175 0.000 1.278 148 F HN 0.453 nan 8.300 nan 0.000 0.446 149 P HA 0.198 nan 4.420 nan 0.000 0.302 149 P C -0.806 176.417 177.300 -0.128 0.000 1.307 149 P CA -0.228 62.388 63.100 -0.808 0.000 0.754 149 P CB 0.938 32.159 31.700 -0.798 0.000 1.298 150 E N -0.447 119.517 120.200 -0.392 0.000 2.408 150 E HA 0.195 4.545 4.350 -0.000 0.000 0.259 150 E C 0.090 176.645 176.600 -0.075 0.000 1.110 150 E CA 0.424 56.691 56.400 -0.220 0.000 0.929 150 E CB 0.291 29.757 29.700 -0.390 0.000 0.971 150 E HN 0.322 nan 8.360 nan 0.000 0.438 151 S N -0.148 115.534 115.700 -0.030 0.000 2.726 151 S HA 0.557 5.027 4.470 -0.000 0.000 0.308 151 S C -0.357 174.241 174.600 -0.003 0.000 1.115 151 S CA -0.870 57.324 58.200 -0.010 0.000 0.965 151 S CB 1.688 64.865 63.200 -0.037 0.000 1.145 151 S HN 0.398 nan 8.310 nan 0.000 0.532 152 V N -0.914 118.935 119.914 -0.109 0.000 2.919 152 V HA 0.881 5.001 4.120 -0.000 0.000 0.316 152 V C -0.592 175.437 176.094 -0.107 0.000 1.077 152 V CA -0.497 61.693 62.300 -0.183 0.000 0.977 152 V CB 1.627 33.174 31.823 -0.459 0.000 1.039 152 V HN 0.729 nan 8.190 nan 0.000 0.441 153 T N 2.131 116.623 114.554 -0.103 0.000 2.848 153 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 153 T C -0.381 174.256 174.700 -0.104 0.000 0.995 153 T CA -0.295 61.760 62.100 -0.075 0.000 0.970 153 T CB 1.620 70.454 68.868 -0.056 0.000 0.976 153 T HN 0.735 nan 8.240 nan 0.000 0.441 163 S N -0.221 115.511 115.700 0.054 0.000 3.614 163 S HA -0.138 4.332 4.470 -0.000 0.000 0.360 163 S C 1.317 175.942 174.600 0.041 0.000 1.023 163 S CA 1.584 59.803 58.200 0.030 0.000 1.114 163 S CB -1.487 61.728 63.200 0.024 0.000 0.907 163 S HN 1.161 nan 8.310 nan 0.000 0.470 164 G N -0.152 108.686 108.800 0.063 0.000 2.179 164 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 164 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 164 G C 0.914 175.852 174.900 0.062 0.000 0.977 164 G CA 0.890 46.027 45.100 0.062 0.000 0.641 164 G HN 1.773 nan 8.290 nan 0.000 0.533 165 S N -0.582 115.160 115.700 0.069 0.000 2.561 165 S HA 0.331 4.801 4.470 -0.000 0.000 0.225 165 S C 1.662 176.291 174.600 0.048 0.000 0.977 165 S CA 1.118 59.350 58.200 0.054 0.000 0.926 165 S CB -0.045 63.187 63.200 0.055 0.000 0.769 165 S HN 0.575 nan 8.310 nan 0.000 0.533 166 L N 1.971 123.235 121.223 0.068 0.000 3.014 166 L HA 0.275 4.615 4.340 -0.000 0.000 0.263 166 L C 2.054 178.917 176.870 -0.013 0.000 1.207 166 L CA 0.244 55.096 54.840 0.020 0.000 1.017 166 L CB 0.039 42.106 42.059 0.013 0.000 1.360 166 L HN 0.380 nan 8.230 nan 0.000 0.560 167 S N -0.974 114.734 115.700 0.015 0.000 2.380 167 S HA -0.300 4.170 4.470 -0.000 0.000 0.229 167 S C 2.137 176.703 174.600 -0.056 0.000 1.043 167 S CA 1.939 60.139 58.200 0.001 0.000 1.038 167 S CB -0.467 62.738 63.200 0.009 0.000 0.872 167 S HN 0.428 nan 8.310 nan 0.000 0.456 168 S N 1.720 117.383 115.700 -0.063 0.000 2.399 168 S HA -0.031 4.438 4.470 -0.000 0.000 0.231 168 S C 1.125 175.640 174.600 -0.140 0.000 1.022 168 S CA 0.920 59.070 58.200 -0.082 0.000 0.983 168 S CB -0.745 62.419 63.200 -0.060 0.000 0.803 168 S HN 0.850 nan 8.310 nan 0.000 0.480 172 H N 1.428 120.404 119.070 -0.156 0.000 2.529 172 H HA 0.612 5.168 4.556 -0.000 0.000 0.348 172 H C -0.736 174.375 175.328 -0.362 0.000 1.079 172 H CA -0.416 55.437 56.048 -0.325 0.000 1.198 172 H CB 2.356 31.827 29.762 -0.486 0.000 1.521 172 H HN 0.600 nan 8.280 nan 0.000 0.514 173 T N 4.640 119.041 114.554 -0.256 0.000 2.788 173 T HA 0.289 4.638 4.350 -0.000 0.000 0.296 173 T C -0.040 174.505 174.700 -0.259 0.000 1.009 173 T CA -0.541 61.473 62.100 -0.144 0.000 0.949 173 T CB -0.156 68.696 68.868 -0.026 0.000 0.946 173 T HN 0.192 nan 8.240 nan 0.000 0.453 174 F N 4.263 124.284 119.950 0.119 0.000 2.411 174 F HA 0.375 4.902 4.527 -0.000 0.000 0.355 174 F C -1.811 174.046 175.800 0.095 0.000 1.117 174 F CA -2.615 55.442 58.000 0.095 0.000 1.139 174 F CB 0.336 39.387 39.000 0.086 0.000 1.120 174 F HN 0.318 nan 8.300 nan 0.000 0.493 175 P HA 0.058 nan 4.420 nan 0.000 0.264 175 P C -0.538 176.879 177.300 0.196 0.000 1.183 175 P CA -0.111 63.089 63.100 0.168 0.000 0.763 175 P CB 0.474 32.254 31.700 0.133 0.000 0.807 176 A N 3.796 126.730 122.820 0.191 0.000 2.466 176 A HA 0.342 4.661 4.320 -0.000 0.000 0.238 176 A C -0.146 177.579 177.584 0.235 0.000 1.074 176 A CA 0.030 52.208 52.037 0.235 0.000 0.774 176 A CB -0.335 18.813 19.000 0.247 0.000 1.015 176 A HN 0.523 nan 8.150 nan 0.000 0.498 177 L N 1.422 122.771 121.223 0.210 0.000 2.346 177 L HA 0.513 4.852 4.340 -0.000 0.000 0.274 177 L C -0.701 176.195 176.870 0.042 0.000 1.007 177 L CA -0.886 54.034 54.840 0.133 0.000 0.818 177 L CB 1.671 43.773 42.059 0.073 0.000 1.284 177 L HN 0.647 nan 8.230 nan 0.000 0.424 178 L N 3.267 124.449 121.223 -0.068 0.000 2.296 178 L HA 0.502 4.841 4.340 -0.000 0.000 0.286 178 L C -0.883 175.869 176.870 -0.198 0.000 1.023 178 L CA 0.147 54.788 54.840 -0.333 0.000 0.812 178 L CB 1.059 42.874 42.059 -0.406 0.000 1.223 178 L HN 0.502 nan 8.230 nan 0.000 0.421 179 Q N 3.834 123.510 119.800 -0.206 0.000 2.268 179 Q HA 0.513 4.853 4.340 -0.000 0.000 0.266 179 Q C -0.370 175.546 176.000 -0.140 0.000 1.006 179 Q CA -0.526 55.199 55.803 -0.130 0.000 0.824 179 Q CB 2.037 30.727 28.738 -0.080 0.000 1.306 179 Q HN 0.889 nan 8.270 nan 0.000 0.424 184 L N 0.757 121.831 121.223 -0.247 0.000 2.370 184 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 184 L C -0.786 175.884 176.870 -0.333 0.000 1.002 184 L CA -1.444 53.285 54.840 -0.185 0.000 0.818 184 L CB 1.896 43.901 42.059 -0.090 0.000 1.325 184 L HN 0.012 nan 8.230 nan 0.000 0.418 185 Y N 0.069 120.154 120.300 -0.358 0.000 2.352 185 Y HA 0.525 5.074 4.550 -0.000 0.000 0.326 185 Y C 0.322 175.928 175.900 -0.489 0.000 1.166 185 Y CA -0.310 57.469 58.100 -0.535 0.000 1.182 185 Y CB 2.012 39.883 38.460 -0.982 0.000 1.216 185 Y HN 0.385 nan 8.280 nan 0.000 0.474 186 T N 4.422 118.977 114.554 0.002 0.000 2.881 186 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 186 T C -0.781 174.060 174.700 0.234 0.000 1.000 186 T CA -0.825 61.362 62.100 0.145 0.000 0.978 186 T CB 0.999 69.928 68.868 0.100 0.000 0.997 186 T HN 0.554 nan 8.240 nan 0.000 0.443 187 M N 0.764 120.554 119.600 0.316 0.000 2.667 187 M HA 0.925 5.405 4.480 -0.000 0.000 0.286 187 M C -0.631 175.809 176.300 0.234 0.000 1.270 187 M CA -0.756 54.708 55.300 0.274 0.000 0.826 187 M CB 1.906 34.681 32.600 0.292 0.000 1.743 187 M HN 0.466 nan 8.290 nan 0.000 0.460 188 S N -0.472 115.396 115.700 0.279 0.000 2.618 188 S HA 0.905 5.374 4.470 -0.000 0.000 0.277 188 S C -1.085 173.782 174.600 0.444 0.000 1.138 188 S CA -0.560 57.818 58.200 0.296 0.000 0.844 188 S CB 1.582 64.909 63.200 0.210 0.000 1.127 188 S HN 1.170 nan 8.310 nan 0.000 0.474 189 S N 0.659 116.617 115.700 0.430 0.000 2.541 189 S HA 0.801 5.270 4.470 -0.000 0.000 0.280 189 S C -0.771 174.136 174.600 0.513 0.000 1.112 189 S CA -0.298 58.187 58.200 0.476 0.000 0.925 189 S CB 1.310 64.789 63.200 0.465 0.000 1.067 189 S HN 1.509 nan 8.310 nan 0.000 0.479 190 S N 2.603 118.524 115.700 0.367 0.000 2.566 190 S HA 0.878 5.347 4.470 -0.000 0.000 0.298 190 S C -0.929 173.494 174.600 -0.296 0.000 1.083 190 S CA -0.705 57.564 58.200 0.115 0.000 0.978 190 S CB 1.575 64.931 63.200 0.260 0.000 1.073 190 S HN 1.011 nan 8.310 nan 0.000 0.491 191 V N 1.218 120.749 119.914 -0.638 0.000 2.925 191 V HA 0.749 4.868 4.120 -0.000 0.000 0.311 191 V C -1.084 174.725 176.094 -0.474 0.000 1.104 191 V CA -0.226 61.623 62.300 -0.752 0.000 0.954 191 V CB 2.433 33.416 31.823 -1.399 0.000 1.022 191 V HN 1.157 nan 8.190 nan 0.000 0.427 192 T N 5.409 119.764 114.554 -0.333 0.000 2.792 192 T HA 0.708 5.057 4.350 -0.000 0.000 0.280 192 T C -0.592 173.993 174.700 -0.191 0.000 0.990 192 T CA -0.325 61.641 62.100 -0.224 0.000 0.960 192 T CB 1.331 70.121 68.868 -0.129 0.000 0.939 192 T HN 1.099 nan 8.240 nan 0.000 0.439 193 V N 0.969 120.787 119.914 -0.160 0.000 3.040 193 V HA 0.816 4.935 4.120 -0.000 0.000 0.312 193 V C -3.086 172.998 176.094 -0.017 0.000 1.115 193 V CA -3.443 58.805 62.300 -0.088 0.000 0.998 193 V CB 1.762 33.535 31.823 -0.085 0.000 1.042 193 V HN 0.479 nan 8.190 nan 0.000 0.433 194 P HA 0.170 nan 4.420 nan 0.000 0.268 194 P C 0.957 178.315 177.300 0.096 0.000 1.204 194 P CA 0.487 63.613 63.100 0.045 0.000 0.768 194 P CB 0.948 32.672 31.700 0.041 0.000 0.842 195 S N 1.093 116.849 115.700 0.093 0.000 2.447 195 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 195 S C 1.024 175.688 174.600 0.107 0.000 1.006 195 S CA 0.523 58.803 58.200 0.134 0.000 0.957 195 S CB -1.053 62.209 63.200 0.104 0.000 0.773 195 S HN 0.612 nan 8.310 nan 0.000 0.507 199 W N 3.402 124.707 121.300 0.008 0.000 2.781 199 W HA 0.686 5.346 4.660 -0.000 0.000 0.333 199 W C -2.995 173.532 176.519 0.013 0.000 1.047 199 W CA -1.735 55.617 57.345 0.013 0.000 1.236 199 W CB 2.182 31.648 29.460 0.010 0.000 1.394 199 W HN -0.090 nan 8.180 nan 0.000 0.466 203 Q N 2.643 122.398 119.800 -0.075 0.000 2.248 203 Q HA 0.651 4.991 4.340 -0.000 0.000 0.263 203 Q C -0.285 175.748 176.000 0.055 0.000 1.007 203 Q CA 0.041 55.848 55.803 0.006 0.000 0.877 203 Q CB 1.538 30.310 28.738 0.057 0.000 1.315 203 Q HN 0.637 nan 8.270 nan 0.000 0.454 204 T N -2.535 112.082 114.554 0.106 0.000 2.918 204 T HA 0.704 5.054 4.350 -0.000 0.000 0.283 204 T C -0.040 174.834 174.700 0.289 0.000 1.001 204 T CA -0.610 61.607 62.100 0.195 0.000 1.041 204 T CB 0.955 69.903 68.868 0.134 0.000 1.028 204 T HN 0.231 nan 8.240 nan 0.000 0.511 205 V N 1.806 121.953 119.914 0.389 0.000 2.656 205 V HA 0.668 4.787 4.120 -0.000 0.000 0.307 205 V C 0.085 176.368 176.094 0.313 0.000 1.051 205 V CA -0.594 61.910 62.300 0.341 0.000 0.893 205 V CB 2.288 34.292 31.823 0.301 0.000 0.999 205 V HN 1.253 nan 8.190 nan 0.000 0.426 209 S N 1.823 117.284 115.700 -0.398 0.000 2.498 209 S HA 0.734 5.203 4.470 -0.000 0.000 0.317 209 S C -0.428 174.030 174.600 -0.238 0.000 1.090 209 S CA -0.631 57.426 58.200 -0.239 0.000 1.089 209 S CB 1.482 64.591 63.200 -0.152 0.000 0.997 209 S HN 0.989 nan 8.310 nan 0.000 0.470 210 V N 2.556 122.352 119.914 -0.197 0.000 2.357 210 V HA 0.729 4.848 4.120 -0.000 0.000 0.284 210 V C 0.190 176.205 176.094 -0.132 0.000 1.018 210 V CA -0.681 61.509 62.300 -0.183 0.000 0.841 210 V CB 1.102 32.807 31.823 -0.196 0.000 0.991 210 V HN 1.009 nan 8.190 nan 0.000 0.437 211 A N 3.510 126.261 122.820 -0.115 0.000 2.292 211 A HA 0.633 4.952 4.320 -0.000 0.000 0.319 211 A C -0.310 177.241 177.584 -0.054 0.000 1.206 211 A CA -0.434 51.557 52.037 -0.078 0.000 0.835 211 A CB 0.398 19.354 19.000 -0.073 0.000 1.164 211 A HN 0.988 nan 8.150 nan 0.000 0.505 212 H N 4.642 123.621 119.070 -0.153 0.000 2.675 212 H HA 0.281 4.837 4.556 -0.001 0.000 0.258 212 H C -2.292 172.978 175.328 -0.097 0.000 1.271 212 H CA -1.830 54.119 56.048 -0.165 0.000 1.462 212 H CB 1.421 31.070 29.762 -0.188 0.000 1.467 212 H HN 0.383 nan 8.280 nan 0.000 0.501 213 P HA -0.155 nan 4.420 nan 0.000 0.217 213 P C 1.422 178.539 177.300 -0.305 0.000 1.148 213 P CA 1.723 64.688 63.100 -0.226 0.000 0.828 213 P CB 0.204 31.808 31.700 -0.160 0.000 0.783 214 A N -0.057 122.441 122.820 -0.537 0.000 1.933 214 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 214 A C 2.154 179.579 177.584 -0.264 0.000 1.175 214 A CA 2.273 54.063 52.037 -0.410 0.000 0.628 214 A CB -1.325 17.407 19.000 -0.448 0.000 0.814 214 A HN 0.367 nan 8.150 nan 0.000 0.444 215 S N -2.337 113.183 115.700 -0.300 0.000 2.540 215 S HA 0.295 4.765 4.470 -0.000 0.000 0.218 215 S C 0.674 175.262 174.600 -0.020 0.000 0.977 215 S CA 0.854 59.045 58.200 -0.016 0.000 0.918 215 S CB -0.171 63.160 63.200 0.220 0.000 0.806 215 S HN 1.132 nan 8.310 nan 0.000 0.496 216 S N 1.419 117.070 115.700 -0.080 0.000 3.682 216 S HA -0.151 4.318 4.470 -0.000 0.000 0.354 216 S C 0.188 174.775 174.600 -0.022 0.000 1.034 216 S CA 0.872 59.041 58.200 -0.051 0.000 1.084 216 S CB -2.139 61.041 63.200 -0.033 0.000 0.903 216 S HN 1.175 nan 8.310 nan 0.000 0.470 217 T N -0.316 114.233 114.554 -0.007 0.000 2.856 217 T HA 0.735 5.085 4.350 -0.000 0.000 0.283 217 T C -0.396 174.294 174.700 -0.016 0.000 1.008 217 T CA -0.480 61.622 62.100 0.004 0.000 0.997 217 T CB 2.066 70.952 68.868 0.030 0.000 0.992 217 T HN 0.172 nan 8.240 nan 0.000 0.454 218 T N 1.879 116.415 114.554 -0.029 0.000 2.881 218 T HA 0.615 4.965 4.350 -0.000 0.000 0.290 218 T C -0.837 173.833 174.700 -0.051 0.000 1.000 218 T CA -0.632 61.439 62.100 -0.048 0.000 0.978 218 T CB 1.575 70.414 68.868 -0.048 0.000 0.997 218 T HN 0.654 nan 8.240 nan 0.000 0.443 219 V N 2.909 122.780 119.914 -0.072 0.000 2.588 219 V HA 0.494 4.613 4.120 -0.000 0.000 0.304 219 V C -0.987 175.051 176.094 -0.093 0.000 1.042 219 V CA -0.883 61.373 62.300 -0.073 0.000 0.877 219 V CB 2.219 33.992 31.823 -0.083 0.000 0.996 219 V HN 0.823 nan 8.190 nan 0.000 0.425 220 D N 3.736 124.093 120.400 -0.072 0.000 2.192 220 D HA 0.553 5.193 4.640 -0.000 0.000 0.246 220 D C -0.384 175.881 176.300 -0.059 0.000 1.042 220 D CA -0.434 53.518 54.000 -0.079 0.000 0.847 220 D CB 1.539 42.308 40.800 -0.052 0.000 1.186 220 D HN 0.221 nan 8.370 nan 0.000 0.461 221 K N 1.906 122.263 120.400 -0.072 0.000 2.376 221 K HA 0.383 4.703 4.320 -0.000 0.000 0.257 221 K C -0.324 176.287 176.600 0.018 0.000 0.939 221 K CA -0.665 55.611 56.287 -0.019 0.000 0.809 221 K CB 2.379 34.869 32.500 -0.017 0.000 1.121 221 K HN 0.243 nan 8.250 nan 0.000 0.425 222 K N 2.045 122.484 120.400 0.066 0.000 2.118 222 K HA 0.376 4.696 4.320 -0.000 0.000 0.267 222 K C 0.155 176.859 176.600 0.174 0.000 0.991 222 K CA -0.697 55.660 56.287 0.117 0.000 0.916 222 K CB 0.909 33.469 32.500 0.099 0.000 1.041 222 K HN 0.222 nan 8.250 nan 0.000 0.455 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.150 63.100 0.083 0.000 0.800 227 P CB 0.000 31.742 31.700 0.070 0.000 0.726