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 1o7t_1_E DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEVDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N -2.747 117.814 120.570 -0.015 0.000 2.865 2 I HA 0.728 4.898 4.170 -0.000 0.000 0.302 2 I C -0.810 175.268 176.117 -0.064 0.000 1.140 2 I CA -0.620 60.652 61.300 -0.047 0.000 1.021 2 I CB 2.605 40.546 38.000 -0.098 0.000 1.233 2 I HN 0.073 nan 8.210 nan 0.000 0.427 3 T N 4.107 118.645 114.554 -0.027 0.000 2.756 3 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 3 T C -0.311 174.428 174.700 0.065 0.000 0.985 3 T CA -0.379 61.743 62.100 0.037 0.000 0.955 3 T CB 1.296 70.228 68.868 0.107 0.000 0.930 3 T HN 0.398 nan 8.240 nan 0.000 0.451 4 V N 4.613 124.566 119.914 0.065 0.000 2.384 4 V HA 0.298 4.418 4.120 -0.000 0.000 0.287 4 V C -0.804 175.493 176.094 0.338 0.000 1.020 4 V CA -1.009 61.373 62.300 0.136 0.000 0.850 4 V CB 0.717 32.515 31.823 -0.041 0.000 0.987 4 V HN 0.728 nan 8.190 nan 0.000 0.436 5 Y N 3.737 124.142 120.300 0.175 0.000 2.585 5 Y HA 0.263 4.813 4.550 -0.000 0.000 0.354 5 Y C 0.704 176.786 175.900 0.303 0.000 1.024 5 Y CA -0.778 57.455 58.100 0.223 0.000 1.321 5 Y CB 0.225 38.827 38.460 0.237 0.000 1.151 5 Y HN 0.702 nan 8.280 nan 0.000 0.525 6 N N 1.565 120.423 118.700 0.262 0.000 2.414 6 N HA 0.276 5.015 4.740 -0.000 0.000 0.256 6 N C 0.850 176.389 175.510 0.049 0.000 1.029 6 N CA 0.043 53.191 53.050 0.163 0.000 0.948 6 N CB 1.080 39.657 38.487 0.149 0.000 1.102 6 N HN 0.720 nan 8.380 nan 0.000 0.496 7 G N 1.944 110.699 108.800 -0.076 0.000 3.020 7 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.217 7 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.217 7 G C 0.504 175.272 174.900 -0.219 0.000 1.144 7 G CA 0.016 45.054 45.100 -0.103 0.000 0.760 7 G HN 0.590 nan 8.290 nan 0.000 0.548 8 Q N 0.399 119.980 119.800 -0.366 0.000 2.316 8 Q HA 0.182 4.522 4.340 -0.000 0.000 0.215 8 Q C 0.138 176.066 176.000 -0.119 0.000 1.020 8 Q CA -0.757 54.826 55.803 -0.367 0.000 0.970 8 Q CB 0.271 28.554 28.738 -0.759 0.000 1.187 8 Q HN 0.310 nan 8.270 nan 0.000 0.546 9 H N 2.788 121.763 119.070 -0.157 0.000 3.070 9 H HA -0.016 4.540 4.556 -0.000 0.000 0.313 9 H C 0.415 175.727 175.328 -0.027 0.000 0.997 9 H CA 0.471 56.465 56.048 -0.091 0.000 1.438 9 H CB 0.845 30.540 29.762 -0.112 0.000 1.455 9 H HN 0.652 nan 8.280 nan 0.000 0.575 10 K N 4.161 124.497 120.400 -0.107 0.000 2.049 10 K HA -0.295 4.025 4.320 -0.000 0.000 0.219 10 K C 1.783 178.492 176.600 0.181 0.000 1.056 10 K CA 2.023 58.317 56.287 0.012 0.000 0.946 10 K CB -0.431 32.022 32.500 -0.079 0.000 0.723 10 K HN 0.775 nan 8.250 nan 0.000 0.453 11 E N 0.578 120.991 120.200 0.354 0.000 2.085 11 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 11 E C 1.975 178.703 176.600 0.215 0.000 0.994 11 E CA 1.238 57.814 56.400 0.292 0.000 0.801 11 E CB -0.040 29.848 29.700 0.313 0.000 0.743 11 E HN 0.317 nan 8.360 nan 0.000 0.453 12 A N 1.349 124.309 122.820 0.234 0.000 1.845 12 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 12 A C 2.474 180.197 177.584 0.231 0.000 1.195 12 A CA 2.044 54.171 52.037 0.150 0.000 0.616 12 A CB -1.027 18.033 19.000 0.100 0.000 0.832 12 A HN 0.438 nan 8.150 nan 0.000 0.443 13 A N -1.228 121.764 122.820 0.286 0.000 1.908 13 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 13 A C 2.158 179.892 177.584 0.250 0.000 1.181 13 A CA 2.229 54.479 52.037 0.356 0.000 0.627 13 A CB -0.546 18.658 19.000 0.340 0.000 0.818 13 A HN 0.545 nan 8.150 nan 0.000 0.445 14 Q N -0.176 119.738 119.800 0.189 0.000 2.084 14 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 14 Q C 2.066 178.158 176.000 0.154 0.000 0.978 14 Q CA 2.075 57.968 55.803 0.150 0.000 0.844 14 Q CB -0.622 28.186 28.738 0.118 0.000 0.898 14 Q HN 0.569 nan 8.270 nan 0.000 0.426 15 A N -0.250 122.662 122.820 0.154 0.000 1.877 15 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 15 A C 2.155 179.846 177.584 0.179 0.000 1.186 15 A CA 2.085 54.208 52.037 0.143 0.000 0.620 15 A CB -1.141 17.932 19.000 0.122 0.000 0.822 15 A HN 0.476 nan 8.150 nan 0.000 0.443 16 V N -2.826 117.209 119.914 0.202 0.000 2.667 16 V HA 0.094 4.214 4.120 -0.000 0.000 0.252 16 V C 2.398 178.694 176.094 0.337 0.000 1.065 16 V CA 1.618 64.066 62.300 0.247 0.000 1.083 16 V CB -1.198 30.705 31.823 0.133 0.000 0.692 16 V HN 0.492 nan 8.190 nan 0.000 0.468 17 A N 0.622 123.624 122.820 0.304 0.000 1.898 17 A HA -0.092 4.227 4.320 -0.000 0.000 0.214 17 A C 1.984 179.716 177.584 0.247 0.000 1.183 17 A CA 1.505 53.731 52.037 0.315 0.000 0.622 17 A CB -0.605 18.511 19.000 0.193 0.000 0.824 17 A HN 0.545 nan 8.150 nan 0.000 0.444 18 D N 0.448 120.955 120.400 0.178 0.000 2.117 18 D HA -0.059 4.580 4.640 -0.000 0.000 0.198 18 D C 2.223 178.593 176.300 0.117 0.000 0.982 18 D CA 1.502 55.574 54.000 0.121 0.000 0.828 18 D CB -0.435 40.424 40.800 0.098 0.000 0.967 18 D HN 0.404 nan 8.370 nan 0.000 0.464 19 A N 0.642 123.567 122.820 0.176 0.000 1.972 19 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 19 A C 2.030 179.685 177.584 0.118 0.000 1.169 19 A CA 0.928 53.088 52.037 0.205 0.000 0.635 19 A CB -0.850 18.347 19.000 0.329 0.000 0.810 19 A HN 0.217 nan 8.150 nan 0.000 0.446 20 F N 1.212 121.062 119.950 -0.167 0.000 2.084 20 F HA -0.103 4.423 4.527 -0.001 0.000 0.296 20 F C 2.432 178.045 175.800 -0.312 0.000 1.111 20 F CA 2.228 59.840 58.000 -0.646 0.000 1.224 20 F CB -0.788 37.962 39.000 -0.418 0.000 0.991 20 F HN 0.181 nan 8.300 nan 0.000 0.471 21 T N 0.702 115.150 114.554 -0.177 0.000 2.881 21 T HA -0.152 4.197 4.350 -0.000 0.000 0.270 21 T C 2.080 176.657 174.700 -0.205 0.000 1.068 21 T CA 1.265 63.230 62.100 -0.224 0.000 1.131 21 T CB -0.274 68.567 68.868 -0.046 0.000 0.871 21 T HN 0.242 nan 8.240 nan 0.000 0.479 22 R N 0.623 121.047 120.500 -0.128 0.000 2.092 22 R HA 0.063 4.402 4.340 -0.000 0.000 0.231 22 R C 2.589 178.822 176.300 -0.111 0.000 1.119 22 R CA 1.265 57.318 56.100 -0.078 0.000 0.970 22 R CB -0.223 30.072 30.300 -0.009 0.000 0.864 22 R HN 0.347 nan 8.270 nan 0.000 0.440 23 A N -0.251 122.460 122.820 -0.181 0.000 2.081 23 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 23 A C 1.781 179.219 177.584 -0.243 0.000 1.158 23 A CA 1.382 53.322 52.037 -0.162 0.000 0.724 23 A CB 0.116 19.068 19.000 -0.080 0.000 0.826 23 A HN 0.436 nan 8.150 nan 0.000 0.463 24 T N -6.849 107.458 114.554 -0.411 0.000 2.986 24 T HA 0.425 4.775 4.350 -0.000 0.000 0.264 24 T C 1.412 175.947 174.700 -0.274 0.000 0.964 24 T CA 1.077 62.952 62.100 -0.375 0.000 0.895 24 T CB 0.361 68.869 68.868 -0.599 0.000 1.163 24 T HN 1.615 nan 8.240 nan 0.000 0.517 25 G N 1.990 110.637 108.800 -0.255 0.000 2.205 25 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.261 25 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.261 25 G C 0.044 174.860 174.900 -0.141 0.000 0.980 25 G CA 0.183 45.189 45.100 -0.157 0.000 0.632 25 G HN 0.696 nan 8.290 nan 0.000 0.533 26 I N 1.556 122.002 120.570 -0.206 0.000 2.452 26 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 26 I C 0.823 176.918 176.117 -0.036 0.000 1.079 26 I CA -0.177 61.063 61.300 -0.100 0.000 1.387 26 I CB 0.805 38.772 38.000 -0.055 0.000 1.404 26 I HN 0.003 nan 8.210 nan 0.000 0.522 27 K N 4.976 125.373 120.400 -0.006 0.000 2.237 27 K HA 0.521 4.841 4.320 -0.000 0.000 0.270 27 K C -0.822 175.789 176.600 0.018 0.000 1.015 27 K CA -0.463 55.828 56.287 0.007 0.000 0.949 27 K CB 1.409 33.908 32.500 -0.002 0.000 0.976 27 K HN 0.318 nan 8.250 nan 0.000 0.472 28 V N 2.842 122.760 119.914 0.008 0.000 2.604 28 V HA 0.288 4.408 4.120 -0.000 0.000 0.305 28 V C -0.807 175.267 176.094 -0.034 0.000 1.043 28 V CA -1.030 61.238 62.300 -0.053 0.000 0.888 28 V CB 1.729 33.488 31.823 -0.107 0.000 0.995 28 V HN 0.667 nan 8.190 nan 0.000 0.429 29 K N 5.124 125.500 120.400 -0.040 0.000 2.274 29 K HA 0.700 5.019 4.320 -0.000 0.000 0.262 29 K C -1.264 175.335 176.600 -0.001 0.000 0.961 29 K CA -0.407 55.874 56.287 -0.009 0.000 0.833 29 K CB 1.894 34.398 32.500 0.006 0.000 1.102 29 K HN 0.486 nan 8.250 nan 0.000 0.436 30 L N 3.043 124.271 121.223 0.009 0.000 2.280 30 L HA 0.296 4.636 4.340 -0.000 0.000 0.287 30 L C -0.320 176.545 176.870 -0.008 0.000 1.023 30 L CA -0.822 54.032 54.840 0.024 0.000 0.819 30 L CB 1.077 43.163 42.059 0.045 0.000 1.212 30 L HN 0.626 nan 8.230 nan 0.000 0.420 31 N N 2.039 120.715 118.700 -0.040 0.000 2.699 31 N HA 0.162 4.902 4.740 -0.000 0.000 0.232 31 N C -1.087 174.343 175.510 -0.134 0.000 1.027 31 N CA -0.250 52.706 53.050 -0.157 0.000 0.920 31 N CB 0.921 39.171 38.487 -0.394 0.000 1.148 31 N HN 0.374 nan 8.380 nan 0.000 0.509 32 S N 1.645 117.301 115.700 -0.074 0.000 2.430 32 S HA 0.835 5.305 4.470 -0.000 0.000 0.289 32 S C -0.155 174.410 174.600 -0.058 0.000 1.143 32 S CA -0.462 57.711 58.200 -0.046 0.000 1.067 32 S CB 1.030 64.214 63.200 -0.026 0.000 0.964 32 S HN 0.775 nan 8.310 nan 0.000 0.485 33 A N 3.782 126.578 122.820 -0.040 0.000 3.136 33 A HA 0.674 4.994 4.320 -0.000 0.000 0.299 33 A C -1.325 176.258 177.584 -0.000 0.000 1.197 33 A CA -0.876 51.143 52.037 -0.031 0.000 0.640 33 A CB 0.794 19.769 19.000 -0.042 0.000 1.440 33 A HN 0.564 nan 8.150 nan 0.000 0.614 34 K N 0.173 120.583 120.400 0.017 0.000 2.172 34 K HA 0.405 4.725 4.320 -0.000 0.000 0.276 34 K C 1.170 177.833 176.600 0.105 0.000 1.013 34 K CA 0.314 56.624 56.287 0.037 0.000 0.913 34 K CB 1.321 33.838 32.500 0.028 0.000 1.055 34 K HN 0.791 nan 8.250 nan 0.000 0.461 35 G N 2.782 111.667 108.800 0.142 0.000 2.501 35 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 35 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 35 G C 0.680 175.750 174.900 0.283 0.000 1.114 35 G CA 0.718 46.029 45.100 0.353 0.000 0.757 35 G HN 0.634 nan 8.290 nan 0.000 0.559 36 D N 1.110 121.591 120.400 0.136 0.000 2.078 36 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 36 D C 2.717 179.052 176.300 0.059 0.000 0.990 36 D CA 1.608 55.659 54.000 0.084 0.000 0.827 36 D CB -0.688 40.144 40.800 0.054 0.000 0.975 36 D HN 0.644 nan 8.370 nan 0.000 0.451 37 Q N 0.276 120.105 119.800 0.049 0.000 2.245 37 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 37 Q C 2.356 178.368 176.000 0.021 0.000 0.955 37 Q CA 0.450 56.269 55.803 0.026 0.000 0.870 37 Q CB -0.372 28.377 28.738 0.018 0.000 0.945 37 Q HN 0.234 nan 8.270 nan 0.000 0.461 38 L N 0.740 121.992 121.223 0.050 0.000 2.191 38 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 38 L C 2.498 179.298 176.870 -0.116 0.000 1.103 38 L CA 0.866 55.737 54.840 0.052 0.000 0.769 38 L CB -0.419 41.762 42.059 0.204 0.000 0.908 38 L HN 0.378 nan 8.230 nan 0.000 0.438 39 A N -0.076 122.635 122.820 -0.182 0.000 1.930 39 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 39 A C 2.379 179.881 177.584 -0.136 0.000 1.176 39 A CA 1.264 53.132 52.037 -0.281 0.000 0.632 39 A CB -0.909 17.995 19.000 -0.160 0.000 0.819 39 A HN 0.397 nan 8.150 nan 0.000 0.445 40 G N -0.742 108.021 108.800 -0.061 0.000 2.402 40 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.216 40 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.216 40 G C 1.614 176.499 174.900 -0.026 0.000 1.162 40 G CA 1.043 46.123 45.100 -0.033 0.000 0.777 40 G HN 0.584 nan 8.290 nan 0.000 0.539 41 Q N -0.104 119.692 119.800 -0.007 0.000 2.061 41 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 41 Q C 2.597 178.605 176.000 0.014 0.000 0.984 41 Q CA 1.373 57.194 55.803 0.030 0.000 0.846 41 Q CB -0.240 28.552 28.738 0.090 0.000 0.902 41 Q HN 0.557 nan 8.270 nan 0.000 0.421 42 I N 0.587 121.132 120.570 -0.042 0.000 2.151 42 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 42 I C 2.409 178.469 176.117 -0.094 0.000 1.080 42 I CA 1.506 62.726 61.300 -0.134 0.000 1.339 42 I CB -0.254 37.581 38.000 -0.275 0.000 1.039 42 I HN 0.205 nan 8.210 nan 0.000 0.409 43 K N 0.405 120.759 120.400 -0.077 0.000 2.097 43 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 43 K C 2.002 178.584 176.600 -0.030 0.000 1.050 43 K CA 1.356 57.613 56.287 -0.050 0.000 0.938 43 K CB -0.095 32.381 32.500 -0.040 0.000 0.718 43 K HN 0.411 nan 8.250 nan 0.000 0.442 44 E N 0.855 121.043 120.200 -0.021 0.000 2.028 44 E HA -0.189 4.160 4.350 -0.000 0.000 0.191 44 E C 1.926 178.521 176.600 -0.008 0.000 0.988 44 E CA 1.193 57.588 56.400 -0.009 0.000 0.799 44 E CB -0.003 29.697 29.700 -0.000 0.000 0.755 44 E HN 0.353 nan 8.360 nan 0.000 0.447 45 E N 0.457 120.653 120.200 -0.007 0.000 2.153 45 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 45 E C 1.294 177.883 176.600 -0.019 0.000 0.988 45 E CA 0.436 56.832 56.400 -0.006 0.000 0.811 45 E CB -0.232 29.467 29.700 -0.001 0.000 0.746 45 E HN 0.294 nan 8.360 nan 0.000 0.466 46 G N 0.991 109.772 108.800 -0.031 0.000 2.564 46 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.273 46 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.273 46 G C 1.026 175.905 174.900 -0.035 0.000 1.242 46 G CA 0.932 46.014 45.100 -0.031 0.000 0.951 46 G HN 0.430 nan 8.290 nan 0.000 0.564 47 S N -0.212 115.474 115.700 -0.024 0.000 2.462 47 S HA -0.111 4.359 4.470 -0.000 0.000 0.243 47 S C 1.855 176.442 174.600 -0.022 0.000 1.003 47 S CA 1.936 60.123 58.200 -0.022 0.000 0.970 47 S CB -0.141 63.052 63.200 -0.013 0.000 0.762 47 S HN 0.751 nan 8.310 nan 0.000 0.510 48 R N 1.136 121.624 120.500 -0.019 0.000 2.359 48 R HA 0.307 4.646 4.340 -0.000 0.000 0.231 48 R C 0.484 176.774 176.300 -0.017 0.000 0.913 48 R CA 0.050 56.142 56.100 -0.014 0.000 1.075 48 R CB 0.198 30.494 30.300 -0.005 0.000 1.087 48 R HN 0.337 nan 8.270 nan 0.000 0.515 49 S N 1.564 117.241 115.700 -0.038 0.000 2.549 49 S HA 0.098 4.568 4.470 -0.000 0.000 0.283 49 S C -1.631 172.928 174.600 -0.069 0.000 1.320 49 S CA -1.281 56.883 58.200 -0.060 0.000 1.058 49 S CB 0.824 63.947 63.200 -0.128 0.000 0.882 49 S HN -0.017 nan 8.310 nan 0.000 0.498 50 P HA 0.209 nan 4.420 nan 0.000 0.241 50 P C -0.255 177.006 177.300 -0.065 0.000 1.191 50 P CA 0.135 63.234 63.100 -0.001 0.000 0.771 50 P CB 0.006 31.761 31.700 0.092 0.000 0.929 51 A N 0.527 123.159 122.820 -0.314 0.000 2.520 51 A HA 0.050 4.370 4.320 -0.000 0.000 0.245 51 A C 0.954 178.419 177.584 -0.197 0.000 1.072 51 A CA 0.450 52.195 52.037 -0.487 0.000 0.761 51 A CB 0.013 18.349 19.000 -1.108 0.000 1.004 51 A HN -0.001 nan 8.150 nan 0.000 0.499 52 D N 0.849 121.198 120.400 -0.085 0.000 2.615 52 D HA 0.170 4.810 4.640 -0.000 0.000 0.259 52 D C -0.095 176.216 176.300 0.018 0.000 0.999 52 D CA 1.093 55.076 54.000 -0.028 0.000 0.938 52 D CB 0.544 41.334 40.800 -0.015 0.000 1.121 52 D HN 0.292 nan 8.370 nan 0.000 0.487 53 V N 1.496 121.441 119.914 0.052 0.000 2.656 53 V HA 0.312 4.431 4.120 -0.000 0.000 0.307 53 V C -1.241 175.020 176.094 0.278 0.000 1.051 53 V CA -0.898 61.497 62.300 0.158 0.000 0.893 53 V CB 2.730 34.662 31.823 0.180 0.000 0.999 53 V HN -0.041 nan 8.190 nan 0.000 0.426 54 F N 5.846 125.874 119.950 0.130 0.000 2.347 54 F HA 0.529 5.056 4.527 -0.000 0.000 0.366 54 F C -1.029 174.923 175.800 0.254 0.000 1.107 54 F CA -1.490 56.609 58.000 0.164 0.000 1.058 54 F CB 0.927 39.978 39.000 0.085 0.000 1.236 54 F HN 0.542 nan 8.300 nan 0.000 0.456 55 Y N 6.520 126.757 120.300 -0.105 0.000 2.595 55 Y HA 0.499 5.049 4.550 -0.000 0.000 0.336 55 Y C -0.328 175.317 175.900 -0.425 0.000 0.996 55 Y CA -1.237 56.748 58.100 -0.192 0.000 1.260 55 Y CB 0.222 38.717 38.460 0.058 0.000 1.108 55 Y HN 0.574 nan 8.280 nan 0.000 0.509 56 S N 3.598 118.877 115.700 -0.701 0.000 2.739 56 S HA 0.410 4.880 4.470 -0.000 0.000 0.306 56 S C 0.561 174.878 174.600 -0.470 0.000 1.115 56 S CA -0.449 57.328 58.200 -0.705 0.000 0.985 56 S CB 1.648 64.321 63.200 -0.880 0.000 1.133 56 S HN 0.649 nan 8.310 nan 0.000 0.541 57 E N -0.186 119.813 120.200 -0.335 0.000 2.460 57 E HA 0.107 4.457 4.350 -0.000 0.000 0.200 57 E C -0.420 176.094 176.600 -0.142 0.000 1.011 57 E CA 0.175 56.440 56.400 -0.226 0.000 0.912 57 E CB 0.029 29.616 29.700 -0.188 0.000 0.953 57 E HN 0.564 nan 8.360 nan 0.000 0.494 58 Q N 0.901 120.611 119.800 -0.149 0.000 2.293 58 Q HA 0.309 4.648 4.340 -0.000 0.000 0.261 58 Q C 1.111 177.008 176.000 -0.171 0.000 0.960 58 Q CA -0.528 55.212 55.803 -0.104 0.000 0.882 58 Q CB 2.025 30.735 28.738 -0.048 0.000 1.275 58 Q HN 0.102 nan 8.270 nan 0.000 0.445 59 I N 3.347 123.814 120.570 -0.171 0.000 2.333 59 I HA -0.090 4.080 4.170 -0.000 0.000 0.246 59 I C -0.772 175.168 176.117 -0.295 0.000 1.106 59 I CA 0.199 61.293 61.300 -0.344 0.000 1.411 59 I CB -1.876 35.977 38.000 -0.246 0.000 1.082 59 I HN 0.409 nan 8.210 nan 0.000 0.420 60 P HA -0.131 nan 4.420 nan 0.000 0.217 60 P C 1.612 178.886 177.300 -0.043 0.000 1.148 60 P CA 1.752 64.814 63.100 -0.063 0.000 0.828 60 P CB 0.062 31.753 31.700 -0.015 0.000 0.783 61 A N -1.025 121.782 122.820 -0.020 0.000 1.969 61 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 61 A C 2.106 179.756 177.584 0.109 0.000 1.169 61 A CA 1.175 53.262 52.037 0.083 0.000 0.635 61 A CB -1.454 17.671 19.000 0.207 0.000 0.810 61 A HN 0.140 nan 8.150 nan 0.000 0.445 62 L N -1.012 120.186 121.223 -0.041 0.000 2.217 62 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 62 L C 2.985 179.783 176.870 -0.119 0.000 1.107 62 L CA 0.743 55.502 54.840 -0.134 0.000 0.783 62 L CB -0.387 41.280 42.059 -0.654 0.000 0.919 62 L HN 0.427 nan 8.230 nan 0.000 0.442 63 A N -0.349 122.400 122.820 -0.118 0.000 1.898 63 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 63 A C 2.358 179.978 177.584 0.061 0.000 1.181 63 A CA 2.136 54.193 52.037 0.034 0.000 0.620 63 A CB -0.780 18.238 19.000 0.030 0.000 0.819 63 A HN 0.325 nan 8.150 nan 0.000 0.442 64 T N 0.750 115.324 114.554 0.034 0.000 2.684 64 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 64 T C 1.778 176.498 174.700 0.034 0.000 1.036 64 T CA 1.644 63.763 62.100 0.031 0.000 1.148 64 T CB -0.448 68.431 68.868 0.018 0.000 0.863 64 T HN 0.381 nan 8.240 nan 0.000 0.436 65 L N 0.747 121.990 121.223 0.034 0.000 2.191 65 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 65 L C 2.791 179.702 176.870 0.068 0.000 1.103 65 L CA 0.871 55.729 54.840 0.029 0.000 0.769 65 L CB -0.506 41.567 42.059 0.022 0.000 0.908 65 L HN 0.253 nan 8.230 nan 0.000 0.438 66 S N -0.301 115.467 115.700 0.113 0.000 2.395 66 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 66 S C 2.144 176.803 174.600 0.097 0.000 1.027 66 S CA 0.922 59.209 58.200 0.145 0.000 0.965 66 S CB -0.002 63.348 63.200 0.251 0.000 0.812 66 S HN 0.415 nan 8.310 nan 0.000 0.482 67 A N 0.743 123.613 122.820 0.082 0.000 2.019 67 A HA 0.294 4.614 4.320 -0.000 0.000 0.219 67 A C 2.034 179.642 177.584 0.041 0.000 1.164 67 A CA 1.523 53.595 52.037 0.058 0.000 0.644 67 A CB -0.738 18.292 19.000 0.050 0.000 0.805 67 A HN 0.683 nan 8.150 nan 0.000 0.449 68 A N -0.899 121.943 122.820 0.036 0.000 2.307 68 A HA 0.260 4.580 4.320 -0.000 0.000 0.218 68 A C 0.581 178.179 177.584 0.023 0.000 1.228 68 A CA 0.106 52.156 52.037 0.022 0.000 0.857 68 A CB -0.378 18.628 19.000 0.010 0.000 0.897 68 A HN 0.456 nan 8.150 nan 0.000 0.495 69 N N -0.450 118.271 118.700 0.036 0.000 2.714 69 N HA -0.148 4.592 4.740 -0.000 0.000 0.253 69 N C 0.304 175.831 175.510 0.028 0.000 1.024 69 N CA 0.980 54.051 53.050 0.035 0.000 0.726 69 N CB -1.266 37.236 38.487 0.025 0.000 0.908 69 N HN 0.592 nan 8.380 nan 0.000 0.542 70 L N -1.025 120.218 121.223 0.032 0.000 2.638 70 L HA 0.259 4.598 4.340 -0.000 0.000 0.232 70 L C 0.812 177.702 176.870 0.033 0.000 1.099 70 L CA 0.251 55.101 54.840 0.017 0.000 0.883 70 L CB 0.235 42.289 42.059 -0.008 0.000 1.136 70 L HN 0.109 nan 8.230 nan 0.000 0.492 71 L N 0.226 121.490 121.223 0.068 0.000 2.325 71 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 71 L C 0.298 177.213 176.870 0.075 0.000 1.054 71 L CA -0.473 54.424 54.840 0.095 0.000 0.804 71 L CB 1.177 43.336 42.059 0.166 0.000 1.200 71 L HN -0.059 nan 8.230 nan 0.000 0.436 72 E N 4.207 124.449 120.200 0.071 0.000 2.229 72 E HA 0.240 4.590 4.350 -0.000 0.000 0.283 72 E C -2.230 174.400 176.600 0.049 0.000 1.030 72 E CA -1.739 54.692 56.400 0.052 0.000 0.836 72 E CB 1.259 30.987 29.700 0.046 0.000 1.068 72 E HN 0.260 nan 8.360 nan 0.000 0.401 73 P HA -0.041 nan 4.420 nan 0.000 0.263 73 P C -0.350 176.958 177.300 0.013 0.000 1.175 73 P CA 0.480 63.587 63.100 0.012 0.000 0.761 73 P CB 0.552 32.253 31.700 0.002 0.000 0.794 74 L N 5.446 126.669 121.223 0.000 0.000 2.322 74 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 74 L C -1.649 175.215 176.870 -0.010 0.000 1.036 74 L CA -2.507 52.335 54.840 0.004 0.000 0.807 74 L CB 1.219 43.283 42.059 0.008 0.000 1.226 74 L HN 0.264 nan 8.230 nan 0.000 0.433 75 P HA -0.048 nan 4.420 nan 0.000 0.265 75 P C 0.310 177.600 177.300 -0.016 0.000 1.187 75 P CA -0.066 63.032 63.100 -0.004 0.000 0.766 75 P CB 0.988 32.693 31.700 0.008 0.000 0.820 76 A N 3.558 126.366 122.820 -0.020 0.000 1.948 76 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 76 A C 2.341 179.910 177.584 -0.024 0.000 1.177 76 A CA 2.407 54.427 52.037 -0.029 0.000 0.636 76 A CB -1.577 17.407 19.000 -0.027 0.000 0.815 76 A HN 0.697 nan 8.150 nan 0.000 0.449 77 S N -1.296 114.397 115.700 -0.011 0.000 2.382 77 S HA -0.158 4.311 4.470 -0.000 0.000 0.228 77 S C 1.834 176.430 174.600 -0.007 0.000 1.027 77 S CA 2.006 60.203 58.200 -0.005 0.000 0.991 77 S CB -1.115 62.088 63.200 0.005 0.000 0.823 77 S HN 0.478 nan 8.310 nan 0.000 0.469 78 T N 2.290 116.840 114.554 -0.007 0.000 2.857 78 T HA 0.227 4.577 4.350 -0.000 0.000 0.266 78 T C 1.667 176.353 174.700 -0.023 0.000 1.048 78 T CA 1.290 63.385 62.100 -0.009 0.000 1.139 78 T CB -0.382 68.486 68.868 -0.000 0.000 0.874 78 T HN 0.425 nan 8.240 nan 0.000 0.455 79 I N 1.499 122.048 120.570 -0.035 0.000 2.546 79 I HA -0.084 4.085 4.170 -0.000 0.000 0.255 79 I C 2.050 178.134 176.117 -0.054 0.000 1.163 79 I CA 0.646 61.913 61.300 -0.055 0.000 1.457 79 I CB -0.280 37.668 38.000 -0.086 0.000 1.092 79 I HN 0.161 nan 8.210 nan 0.000 0.434 80 N N 0.821 119.496 118.700 -0.042 0.000 2.459 80 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 80 N C 1.590 177.077 175.510 -0.040 0.000 1.046 80 N CA 0.770 53.797 53.050 -0.039 0.000 0.904 80 N CB -0.075 38.396 38.487 -0.026 0.000 0.964 80 N HN 0.379 nan 8.380 nan 0.000 0.444 81 E N -0.038 120.139 120.200 -0.037 0.000 2.110 81 E HA -0.082 4.267 4.350 -0.000 0.000 0.193 81 E C 1.328 177.887 176.600 -0.068 0.000 0.988 81 E CA 1.207 57.579 56.400 -0.047 0.000 0.804 81 E CB -0.189 29.488 29.700 -0.040 0.000 0.745 81 E HN 0.506 nan 8.360 nan 0.000 0.458 82 T N -2.189 112.334 114.554 -0.051 0.000 3.174 82 T HA 0.247 4.597 4.350 -0.000 0.000 0.269 82 T C 0.668 175.340 174.700 -0.045 0.000 1.017 82 T CA -0.464 61.611 62.100 -0.041 0.000 0.899 82 T CB 0.313 69.175 68.868 -0.009 0.000 1.077 82 T HN -0.153 nan 8.240 nan 0.000 0.552 83 R N 0.790 121.256 120.500 -0.057 0.000 2.347 83 R HA 0.570 4.910 4.340 -0.000 0.000 0.304 83 R C 0.320 176.587 176.300 -0.054 0.000 1.072 83 R CA 0.375 56.438 56.100 -0.062 0.000 0.980 83 R CB 0.317 30.580 30.300 -0.062 0.000 0.986 83 R HN 0.585 nan 8.270 nan 0.000 0.448 84 G N 2.287 111.055 108.800 -0.053 0.000 2.634 84 G HA2 0.163 4.123 3.960 -0.000 0.000 0.309 84 G HA3 0.163 4.123 3.960 -0.000 0.000 0.309 84 G C -1.612 173.265 174.900 -0.037 0.000 1.299 84 G CA -0.735 44.342 45.100 -0.039 0.000 0.798 84 G HN 0.316 nan 8.290 nan 0.000 0.490 85 K N 0.339 120.726 120.400 -0.022 0.000 2.316 85 K HA 0.528 4.848 4.320 -0.000 0.000 0.289 85 K C 0.946 177.540 176.600 -0.010 0.000 1.070 85 K CA 1.163 57.440 56.287 -0.017 0.000 0.928 85 K CB 0.602 33.097 32.500 -0.007 0.000 1.039 85 K HN 1.687 nan 8.250 nan 0.000 0.480 86 G N 1.692 110.477 108.800 -0.025 0.000 2.175 86 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 86 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 86 G C -0.152 174.681 174.900 -0.113 0.000 0.982 86 G CA -0.005 45.083 45.100 -0.020 0.000 0.641 86 G HN 0.452 nan 8.290 nan 0.000 0.527 87 V N 2.421 122.243 119.914 -0.154 0.000 2.488 87 V HA 0.405 4.524 4.120 -0.000 0.000 0.277 87 V C -1.265 174.673 176.094 -0.260 0.000 1.046 87 V CA -1.250 60.868 62.300 -0.303 0.000 0.986 87 V CB 1.058 32.782 31.823 -0.166 0.000 0.989 87 V HN 0.165 nan 8.190 nan 0.000 0.475 88 P HA 0.162 nan 4.420 nan 0.000 0.265 88 P C -0.756 176.527 177.300 -0.028 0.000 1.193 88 P CA 0.186 63.246 63.100 -0.066 0.000 0.765 88 P CB 0.508 32.236 31.700 0.046 0.000 0.823 89 V N 2.653 122.494 119.914 -0.123 0.000 2.604 89 V HA 0.576 4.696 4.120 -0.000 0.000 0.305 89 V C 0.155 175.864 176.094 -0.641 0.000 1.043 89 V CA -1.069 60.999 62.300 -0.387 0.000 0.888 89 V CB 1.883 33.560 31.823 -0.243 0.000 0.995 89 V HN 0.639 nan 8.190 nan 0.000 0.429 90 A N 3.168 125.270 122.820 -1.196 0.000 2.451 90 A HA 0.602 4.922 4.320 -0.000 0.000 0.266 90 A C 1.420 178.727 177.584 -0.462 0.000 1.119 90 A CA 0.410 51.757 52.037 -1.150 0.000 0.786 90 A CB 0.564 18.607 19.000 -1.596 0.000 1.061 90 A HN 1.408 nan 8.150 nan 0.000 0.503 91 A N 2.901 125.590 122.820 -0.218 0.000 1.972 91 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 91 A C 1.765 179.282 177.584 -0.112 0.000 1.169 91 A CA 1.722 53.689 52.037 -0.118 0.000 0.635 91 A CB -0.188 18.791 19.000 -0.036 0.000 0.810 91 A HN 0.789 nan 8.150 nan 0.000 0.446 92 K N -0.794 119.539 120.400 -0.112 0.000 2.372 92 K HA 0.134 4.453 4.320 -0.000 0.000 0.200 92 K C -0.622 175.910 176.600 -0.114 0.000 1.022 92 K CA -0.043 56.197 56.287 -0.078 0.000 1.125 92 K CB 0.221 32.708 32.500 -0.022 0.000 0.855 92 K HN 0.435 nan 8.250 nan 0.000 0.524 93 K N 1.869 122.142 120.400 -0.212 0.000 3.257 93 K HA -0.149 4.171 4.320 -0.000 0.000 0.270 93 K C -0.706 175.803 176.600 -0.152 0.000 0.984 93 K CA 0.996 57.149 56.287 -0.223 0.000 0.739 93 K CB -1.303 31.113 32.500 -0.140 0.000 1.351 93 K HN 0.376 nan 8.250 nan 0.000 0.463 94 D N -0.339 119.960 120.400 -0.168 0.000 2.535 94 D HA 0.088 4.728 4.640 -0.000 0.000 0.229 94 D C 0.343 176.749 176.300 0.176 0.000 1.238 94 D CA -0.238 53.772 54.000 0.016 0.000 0.824 94 D CB -0.054 40.798 40.800 0.087 0.000 1.045 94 D HN 0.501 nan 8.370 nan 0.000 0.500 95 W N -0.459 120.858 121.300 0.029 0.000 3.059 95 W HA 0.617 5.277 4.660 0.000 0.000 0.329 95 W C -2.136 174.390 176.519 0.010 0.000 1.246 95 W CA -1.099 56.266 57.345 0.033 0.000 1.190 95 W CB 0.384 29.875 29.460 0.050 0.000 1.423 95 W HN -0.303 nan 8.180 nan 0.000 0.571 96 V N 1.087 121.269 119.914 0.446 0.000 2.876 96 V HA 0.748 4.867 4.120 -0.000 0.000 0.312 96 V C 0.142 176.462 176.094 0.377 0.000 1.085 96 V CA -0.924 61.534 62.300 0.264 0.000 0.945 96 V CB 1.035 32.917 31.823 0.098 0.000 1.017 96 V HN 0.817 nan 8.190 nan 0.000 0.428 97 A N 2.486 125.472 122.820 0.276 0.000 2.327 97 A HA 0.799 5.119 4.320 -0.000 0.000 0.283 97 A C 0.337 178.008 177.584 0.145 0.000 1.127 97 A CA -0.194 51.983 52.037 0.232 0.000 0.810 97 A CB 0.521 19.602 19.000 0.136 0.000 1.066 97 A HN 0.900 nan 8.150 nan 0.000 0.492 98 L N 1.166 122.483 121.223 0.157 0.000 2.641 98 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 98 L C 0.978 177.925 176.870 0.128 0.000 1.049 98 L CA 0.862 55.770 54.840 0.113 0.000 0.866 98 L CB 0.112 42.238 42.059 0.111 0.000 1.264 98 L HN 0.867 nan 8.230 nan 0.000 0.483 99 S N -1.217 114.585 115.700 0.170 0.000 2.672 99 S HA 0.809 5.279 4.470 -0.000 0.000 0.271 99 S C -0.710 173.988 174.600 0.163 0.000 1.171 99 S CA -0.180 58.115 58.200 0.159 0.000 0.817 99 S CB 1.978 65.235 63.200 0.095 0.000 1.150 99 S HN 0.097 nan 8.310 nan 0.000 0.478 100 G N -0.174 108.678 108.800 0.087 0.000 2.696 100 G HA2 0.669 4.629 3.960 -0.000 0.000 0.295 100 G HA3 0.669 4.629 3.960 -0.000 0.000 0.295 100 G C -1.851 173.053 174.900 0.007 0.000 1.398 100 G CA -0.956 44.082 45.100 -0.104 0.000 0.920 100 G HN 0.651 nan 8.290 nan 0.000 0.492 101 R N -0.029 120.439 120.500 -0.053 0.000 2.604 101 R HA 0.773 5.113 4.340 -0.000 0.000 0.287 101 R C -0.040 176.298 176.300 0.063 0.000 0.970 101 R CA -0.545 55.617 56.100 0.105 0.000 0.946 101 R CB 1.959 32.332 30.300 0.122 0.000 1.127 101 R HN 0.522 nan 8.270 nan 0.000 0.473 102 S N 0.753 116.565 115.700 0.186 0.000 2.566 102 S HA 0.517 4.987 4.470 -0.000 0.000 0.298 102 S C -0.725 173.935 174.600 0.100 0.000 1.083 102 S CA -0.876 57.383 58.200 0.098 0.000 0.978 102 S CB 0.884 64.152 63.200 0.112 0.000 1.073 102 S HN 0.368 nan 8.310 nan 0.000 0.491 103 R N 1.630 122.143 120.500 0.022 0.000 2.410 103 R HA 0.579 4.918 4.340 -0.000 0.000 0.288 103 R C -0.285 175.937 176.300 -0.130 0.000 1.051 103 R CA -0.234 55.852 56.100 -0.024 0.000 1.021 103 R CB 1.119 31.402 30.300 -0.028 0.000 1.032 103 R HN 0.627 nan 8.270 nan 0.000 0.481 104 V N -1.157 118.640 119.914 -0.194 0.000 3.202 104 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 104 V C -0.895 175.030 176.094 -0.281 0.000 1.283 104 V CA -0.974 61.094 62.300 -0.386 0.000 1.065 104 V CB 2.402 33.899 31.823 -0.544 0.000 1.079 104 V HN 0.305 nan 8.190 nan 0.000 0.448 105 V N 1.625 121.354 119.914 -0.309 0.000 2.376 105 V HA 0.521 4.640 4.120 -0.000 0.000 0.287 105 V C -0.120 175.897 176.094 -0.129 0.000 1.015 105 V CA -0.458 61.700 62.300 -0.236 0.000 0.834 105 V CB 1.426 33.085 31.823 -0.273 0.000 1.001 105 V HN 0.911 nan 8.190 nan 0.000 0.428 106 V N 8.199 128.049 119.914 -0.106 0.000 2.465 106 V HA 0.654 4.773 4.120 -0.000 0.000 0.279 106 V C -0.749 175.381 176.094 0.060 0.000 1.045 106 V CA -0.073 62.186 62.300 -0.070 0.000 0.938 106 V CB 1.149 32.927 31.823 -0.074 0.000 0.986 106 V HN 0.830 nan 8.190 nan 0.000 0.467 107 Y N 3.209 123.468 120.300 -0.069 0.000 2.576 107 Y HA 0.667 5.217 4.550 -0.001 0.000 0.346 107 Y C -0.534 175.398 175.900 0.054 0.000 1.018 107 Y CA -2.079 56.025 58.100 0.006 0.000 1.050 107 Y CB 1.084 39.562 38.460 0.031 0.000 1.280 107 Y HN 0.559 nan 8.280 nan 0.000 0.474 108 D N 1.185 121.663 120.400 0.130 0.000 2.338 108 D HA 0.141 4.781 4.640 -0.000 0.000 0.255 108 D C 0.478 176.841 176.300 0.104 0.000 1.237 108 D CA 0.282 54.327 54.000 0.075 0.000 0.883 108 D CB 1.478 42.340 40.800 0.102 0.000 1.087 108 D HN 0.779 nan 8.370 nan 0.000 0.485 109 T N 3.825 118.388 114.554 0.015 0.000 2.995 109 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 109 T C 1.573 176.342 174.700 0.115 0.000 1.091 109 T CA 0.621 62.766 62.100 0.074 0.000 1.128 109 T CB 0.087 68.971 68.868 0.026 0.000 0.891 109 T HN 0.385 nan 8.240 nan 0.000 0.492 110 R N 1.092 121.640 120.500 0.080 0.000 2.328 110 R HA 0.121 4.461 4.340 -0.000 0.000 0.207 110 R C 1.778 178.113 176.300 0.058 0.000 1.056 110 R CA 0.824 56.952 56.100 0.046 0.000 1.016 110 R CB -0.150 30.127 30.300 -0.038 0.000 0.872 110 R HN 0.389 nan 8.270 nan 0.000 0.471 111 K N -0.813 119.643 120.400 0.094 0.000 2.572 111 K HA 0.285 4.604 4.320 -0.000 0.000 0.234 111 K C 0.160 176.836 176.600 0.127 0.000 1.374 111 K CA -0.339 56.004 56.287 0.094 0.000 0.771 111 K CB 0.174 32.726 32.500 0.088 0.000 1.738 111 K HN -0.113 nan 8.250 nan 0.000 0.388 112 L N 1.317 122.654 121.223 0.191 0.000 2.472 112 L HA 0.250 4.589 4.340 -0.000 0.000 0.260 112 L C 0.420 177.429 176.870 0.231 0.000 1.209 112 L CA -0.407 54.550 54.840 0.194 0.000 0.817 112 L CB 0.984 43.181 42.059 0.229 0.000 1.106 112 L HN 0.181 nan 8.230 nan 0.000 0.479 113 S N -1.219 114.551 115.700 0.117 0.000 2.634 113 S HA 0.224 4.693 4.470 -0.000 0.000 0.296 113 S C 0.645 175.205 174.600 -0.067 0.000 1.104 113 S CA -0.676 57.587 58.200 0.106 0.000 0.920 113 S CB 1.606 64.853 63.200 0.079 0.000 1.111 113 S HN 0.660 nan 8.310 nan 0.000 0.493 114 E N 1.217 121.377 120.200 -0.066 0.000 2.233 114 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 114 E C 0.797 177.338 176.600 -0.099 0.000 1.004 114 E CA 0.959 57.265 56.400 -0.157 0.000 0.819 114 E CB 0.043 29.728 29.700 -0.025 0.000 0.738 114 E HN 0.391 nan 8.360 nan 0.000 0.478 115 K N 0.624 121.001 120.400 -0.039 0.000 2.404 115 K HA -0.005 4.315 4.320 -0.000 0.000 0.194 115 K C 0.410 177.010 176.600 0.001 0.000 1.023 115 K CA 0.296 56.574 56.287 -0.015 0.000 1.094 115 K CB 0.431 32.932 32.500 0.001 0.000 0.841 115 K HN 0.054 nan 8.250 nan 0.000 0.523 116 D N 0.537 120.939 120.400 0.004 0.000 2.342 116 D HA 0.115 4.755 4.640 -0.000 0.000 0.221 116 D C 0.368 176.759 176.300 0.152 0.000 1.101 116 D CA 0.107 54.138 54.000 0.052 0.000 0.837 116 D CB 0.433 41.262 40.800 0.049 0.000 0.938 116 D HN 0.067 nan 8.370 nan 0.000 0.508 117 L N 0.500 121.770 121.223 0.078 0.000 2.313 117 L HA 0.310 4.649 4.340 -0.000 0.000 0.268 117 L C 0.680 177.561 176.870 0.018 0.000 1.010 117 L CA -1.068 53.833 54.840 0.101 0.000 0.814 117 L CB 1.695 43.709 42.059 -0.075 0.000 1.304 117 L HN -0.284 nan 8.230 nan 0.000 0.441 118 E N 0.787 120.907 120.200 -0.135 0.000 2.373 118 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 118 E C -0.001 176.532 176.600 -0.113 0.000 1.073 118 E CA -0.072 56.178 56.400 -0.251 0.000 0.894 118 E CB 1.094 30.332 29.700 -0.770 0.000 1.008 118 E HN 0.418 nan 8.360 nan 0.000 0.420 119 K N 0.242 120.592 120.400 -0.083 0.000 2.314 119 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 119 K C 0.750 177.334 176.600 -0.026 0.000 1.045 119 K CA 0.259 56.522 56.287 -0.041 0.000 0.988 119 K CB 0.471 32.958 32.500 -0.021 0.000 0.783 119 K HN 0.153 nan 8.250 nan 0.000 0.484 120 S N 0.280 115.951 115.700 -0.048 0.000 2.561 120 S HA 0.153 4.623 4.470 -0.000 0.000 0.303 120 S C 0.636 175.240 174.600 0.007 0.000 1.110 120 S CA -0.687 57.498 58.200 -0.026 0.000 1.034 120 S CB 1.894 65.074 63.200 -0.033 0.000 1.010 120 S HN -0.034 nan 8.310 nan 0.000 0.482 121 V N 6.476 126.432 119.914 0.070 0.000 2.688 121 V HA -0.092 4.028 4.120 -0.000 0.000 0.256 121 V C 1.749 178.031 176.094 0.313 0.000 1.084 121 V CA 1.895 64.342 62.300 0.245 0.000 1.103 121 V CB -0.596 31.266 31.823 0.065 0.000 0.688 121 V HN 0.886 nan 8.190 nan 0.000 0.480 122 L N 0.039 121.288 121.223 0.044 0.000 2.291 122 L HA -0.059 4.280 4.340 -0.000 0.000 0.214 122 L C 1.893 178.924 176.870 0.268 0.000 1.120 122 L CA 0.924 55.827 54.840 0.104 0.000 0.799 122 L CB -0.645 41.377 42.059 -0.060 0.000 0.925 122 L HN 0.385 nan 8.230 nan 0.000 0.446 123 N N -0.809 117.932 118.700 0.069 0.000 2.521 123 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 123 N C 1.254 176.691 175.510 -0.121 0.000 1.146 123 N CA 0.720 53.746 53.050 -0.040 0.000 0.893 123 N CB 0.010 38.408 38.487 -0.148 0.000 0.975 123 N HN 0.380 nan 8.380 nan 0.000 0.451 124 Y N 0.516 120.832 120.300 0.026 0.000 2.519 124 Y HA 0.217 4.767 4.550 -0.001 0.000 0.287 124 Y C 1.577 177.490 175.900 0.021 0.000 1.128 124 Y CA -0.040 57.959 58.100 -0.169 0.000 1.282 124 Y CB 0.137 38.440 38.460 -0.263 0.000 1.027 124 Y HN -0.045 nan 8.280 nan 0.000 0.551 125 A N 0.878 123.810 122.820 0.187 0.000 3.117 125 A HA 0.375 4.694 4.320 -0.000 0.000 0.255 125 A C 0.401 178.091 177.584 0.177 0.000 1.583 125 A CA 0.348 52.454 52.037 0.115 0.000 1.234 125 A CB -1.325 17.668 19.000 -0.012 0.000 1.076 125 A HN 0.235 nan 8.150 nan 0.000 0.653 126 T N -4.961 109.651 114.554 0.097 0.000 2.883 126 T HA 0.561 4.911 4.350 -0.000 0.000 0.296 126 T C -2.542 171.810 174.700 -0.579 0.000 1.117 126 T CA -1.627 60.379 62.100 -0.157 0.000 1.006 126 T CB 1.604 70.456 68.868 -0.026 0.000 1.191 126 T HN -0.109 nan 8.240 nan 0.000 0.508 127 P HA -0.113 nan 4.420 nan 0.000 0.218 127 P C 1.335 178.407 177.300 -0.380 0.000 1.146 127 P CA 1.064 63.678 63.100 -0.810 0.000 0.820 127 P CB 0.119 31.561 31.700 -0.429 0.000 0.778 128 K N -1.511 118.726 120.400 -0.273 0.000 2.209 128 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 128 K C 0.466 176.740 176.600 -0.543 0.000 1.048 128 K CA 1.104 57.182 56.287 -0.349 0.000 0.940 128 K CB -0.250 32.062 32.500 -0.314 0.000 0.729 128 K HN 0.189 nan 8.250 nan 0.000 0.451 129 W N 1.825 123.081 121.300 -0.075 0.000 3.015 129 W HA 0.234 4.894 4.660 -0.000 0.000 0.429 129 W C -0.404 176.157 176.519 0.071 0.000 0.976 129 W CA -0.896 56.471 57.345 0.036 0.000 2.086 129 W CB 0.373 29.913 29.460 0.134 0.000 1.125 129 W HN -0.188 nan 8.180 nan 0.000 0.721 130 K N 2.117 122.585 120.400 0.112 0.000 2.395 130 K HA -0.038 4.282 4.320 -0.000 0.000 0.283 130 K C 0.851 177.543 176.600 0.152 0.000 1.068 130 K CA 0.847 57.254 56.287 0.201 0.000 1.039 130 K CB -0.374 32.214 32.500 0.146 0.000 0.924 130 K HN 0.176 nan 8.250 nan 0.000 0.468 131 N N 3.136 121.944 118.700 0.180 0.000 2.878 131 N HA -0.210 4.530 4.740 -0.000 0.000 0.247 131 N C -0.162 175.441 175.510 0.155 0.000 1.021 131 N CA 1.223 54.350 53.050 0.128 0.000 0.873 131 N CB -0.627 37.907 38.487 0.078 0.000 1.128 131 N HN 0.722 nan 8.380 nan 0.000 0.571 132 R N -0.377 120.269 120.500 0.243 0.000 2.404 132 R HA 0.299 4.639 4.340 -0.000 0.000 0.237 132 R C 0.150 176.716 176.300 0.443 0.000 0.907 132 R CA -0.156 56.140 56.100 0.326 0.000 1.063 132 R CB 0.894 31.376 30.300 0.302 0.000 1.134 132 R HN 0.127 nan 8.270 nan 0.000 0.529 133 I N 0.439 121.235 120.570 0.377 0.000 2.436 133 I HA 0.448 4.617 4.170 -0.000 0.000 0.289 133 I C -0.471 175.752 176.117 0.177 0.000 1.010 133 I CA -0.659 60.775 61.300 0.223 0.000 1.098 133 I CB 1.795 39.883 38.000 0.146 0.000 1.266 133 I HN 0.006 nan 8.210 nan 0.000 0.434 134 G N 6.131 115.013 108.800 0.136 0.000 2.417 134 G HA2 0.629 4.589 3.960 -0.000 0.000 0.334 134 G HA3 0.629 4.589 3.960 -0.000 0.000 0.334 134 G C -1.666 173.306 174.900 0.120 0.000 1.150 134 G CA -0.442 44.749 45.100 0.152 0.000 0.923 134 G HN 0.689 nan 8.290 nan 0.000 0.485 135 Y N -1.930 118.330 120.300 -0.067 0.000 2.689 135 Y HA 0.712 5.262 4.550 -0.000 0.000 0.333 135 Y C -1.122 174.614 175.900 -0.274 0.000 1.190 135 Y CA -1.705 56.271 58.100 -0.207 0.000 1.063 135 Y CB 1.552 39.795 38.460 -0.362 0.000 1.294 135 Y HN 0.402 nan 8.280 nan 0.000 0.466 136 V N 2.513 122.255 119.914 -0.288 0.000 2.327 136 V HA 0.288 4.407 4.120 -0.000 0.000 0.272 136 V C -1.919 173.914 176.094 -0.435 0.000 1.019 136 V CA -1.458 60.657 62.300 -0.309 0.000 0.814 136 V CB 1.203 32.939 31.823 -0.145 0.000 1.040 136 V HN 0.801 nan 8.190 nan 0.000 0.440 137 P HA -0.103 nan 4.420 nan 0.000 0.222 137 P C 1.206 178.508 177.300 0.003 0.000 1.147 137 P CA 1.318 64.248 63.100 -0.282 0.000 0.790 137 P CB 0.194 31.856 31.700 -0.064 0.000 0.780 138 T N -3.658 110.883 114.554 -0.022 0.000 3.107 138 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 138 T C 1.008 175.751 174.700 0.072 0.000 1.096 138 T CA -0.160 61.960 62.100 0.034 0.000 1.012 138 T CB -0.682 68.187 68.868 0.002 0.000 0.977 138 T HN 0.176 nan 8.240 nan 0.000 0.527 139 S N 0.318 116.074 115.700 0.094 0.000 2.601 139 S HA 0.553 5.023 4.470 -0.000 0.000 0.271 139 S C 1.657 176.362 174.600 0.174 0.000 1.305 139 S CA -0.264 58.013 58.200 0.127 0.000 1.022 139 S CB 1.199 64.472 63.200 0.122 0.000 0.940 139 S HN 0.274 nan 8.310 nan 0.000 0.525 140 G N 1.047 109.933 108.800 0.144 0.000 2.408 140 G HA2 0.055 4.014 3.960 -0.000 0.000 0.217 140 G HA3 0.055 4.014 3.960 -0.000 0.000 0.217 140 G C 1.462 176.446 174.900 0.139 0.000 1.150 140 G CA 0.533 45.710 45.100 0.129 0.000 0.776 140 G HN 1.081 nan 8.290 nan 0.000 0.542 141 A N 0.230 123.150 122.820 0.166 0.000 1.969 141 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 141 A C 2.086 179.774 177.584 0.172 0.000 1.169 141 A CA 1.247 53.379 52.037 0.157 0.000 0.635 141 A CB -0.458 18.650 19.000 0.180 0.000 0.810 141 A HN 0.365 nan 8.150 nan 0.000 0.445 142 F N -0.234 119.767 119.950 0.085 0.000 2.234 142 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 142 F C 1.718 177.578 175.800 0.102 0.000 1.087 142 F CA 1.190 59.255 58.000 0.109 0.000 1.340 142 F CB -0.099 38.971 39.000 0.116 0.000 1.031 142 F HN 0.204 nan 8.300 nan 0.000 0.500 143 L N 0.336 121.624 121.223 0.109 0.000 2.072 143 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 143 L C 2.306 179.149 176.870 -0.045 0.000 1.079 143 L CA 1.685 56.536 54.840 0.018 0.000 0.752 143 L CB -0.860 41.246 42.059 0.078 0.000 0.906 143 L HN -0.004 nan 8.230 nan 0.000 0.436 144 E N -0.594 119.599 120.200 -0.011 0.000 2.077 144 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 144 E C 2.088 178.639 176.600 -0.081 0.000 0.989 144 E CA 1.227 57.612 56.400 -0.024 0.000 0.800 144 E CB -0.193 29.512 29.700 0.008 0.000 0.746 144 E HN 0.530 nan 8.360 nan 0.000 0.452 145 Q N 0.912 120.638 119.800 -0.123 0.000 2.135 145 Q HA -0.120 4.219 4.340 -0.000 0.000 0.204 145 Q C 2.063 177.898 176.000 -0.275 0.000 0.981 145 Q CA 1.271 56.953 55.803 -0.202 0.000 0.856 145 Q CB -0.322 28.286 28.738 -0.217 0.000 0.902 145 Q HN 0.327 nan 8.270 nan 0.000 0.425 146 I N -0.912 119.494 120.570 -0.272 0.000 2.252 146 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 146 I C 2.017 178.041 176.117 -0.156 0.000 1.102 146 I CA 0.825 61.992 61.300 -0.221 0.000 1.385 146 I CB -0.314 37.572 38.000 -0.190 0.000 1.064 146 I HN 0.052 nan 8.210 nan 0.000 0.414 147 V N 1.182 121.030 119.914 -0.110 0.000 2.407 147 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 147 V C 2.695 178.754 176.094 -0.059 0.000 1.055 147 V CA 2.017 64.284 62.300 -0.056 0.000 1.049 147 V CB -1.042 30.768 31.823 -0.021 0.000 0.662 147 V HN 0.503 nan 8.190 nan 0.000 0.455 148 A N -0.170 122.596 122.820 -0.090 0.000 1.929 148 A HA -0.082 4.237 4.320 -0.000 0.000 0.216 148 A C 2.149 179.660 177.584 -0.122 0.000 1.176 148 A CA 1.530 53.512 52.037 -0.091 0.000 0.628 148 A CB -0.437 18.503 19.000 -0.099 0.000 0.816 148 A HN 0.524 nan 8.150 nan 0.000 0.444 149 I N -0.674 119.784 120.570 -0.187 0.000 2.286 149 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 149 I C 2.286 178.332 176.117 -0.118 0.000 1.104 149 I CA 0.798 61.971 61.300 -0.212 0.000 1.397 149 I CB -0.355 37.439 38.000 -0.344 0.000 1.072 149 I HN 0.119 nan 8.210 nan 0.000 0.417 150 V N 1.148 121.013 119.914 -0.082 0.000 2.295 150 V HA -0.290 3.829 4.120 -0.000 0.000 0.246 150 V C 2.473 178.566 176.094 -0.001 0.000 1.049 150 V CA 1.913 64.204 62.300 -0.015 0.000 1.024 150 V CB -0.629 31.214 31.823 0.033 0.000 0.648 150 V HN 0.380 nan 8.190 nan 0.000 0.447 151 K N -0.382 120.013 120.400 -0.009 0.000 2.097 151 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 151 K C 1.997 178.587 176.600 -0.016 0.000 1.050 151 K CA 1.289 57.574 56.287 -0.003 0.000 0.938 151 K CB -0.185 32.314 32.500 -0.001 0.000 0.718 151 K HN 0.384 nan 8.250 nan 0.000 0.442 152 L N 0.194 121.395 121.223 -0.037 0.000 2.209 152 L HA -0.038 4.301 4.340 -0.000 0.000 0.207 152 L C 1.767 178.612 176.870 -0.042 0.000 1.094 152 L CA 0.735 55.551 54.840 -0.041 0.000 0.790 152 L CB 0.025 42.049 42.059 -0.058 0.000 0.932 152 L HN 0.002 nan 8.230 nan 0.000 0.447 153 K N -0.184 120.187 120.400 -0.048 0.000 2.450 153 K HA 0.361 4.680 4.320 -0.000 0.000 0.206 153 K C 0.488 177.077 176.600 -0.019 0.000 1.148 153 K CA 0.677 56.939 56.287 -0.041 0.000 1.014 153 K CB 1.467 33.928 32.500 -0.065 0.000 0.966 153 K HN 0.186 nan 8.250 nan 0.000 0.566 154 G N 2.249 111.044 108.800 -0.008 0.000 2.788 154 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 154 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 154 G C 0.487 175.405 174.900 0.030 0.000 1.147 154 G CA -0.001 45.107 45.100 0.015 0.000 0.755 154 G HN 0.102 nan 8.290 nan 0.000 0.634 155 E N 0.916 121.158 120.200 0.070 0.000 2.086 155 E HA -0.273 4.077 4.350 -0.000 0.000 0.205 155 E C 2.790 179.426 176.600 0.059 0.000 1.027 155 E CA 2.762 59.222 56.400 0.100 0.000 0.830 155 E CB -0.240 29.567 29.700 0.178 0.000 0.751 155 E HN 1.415 nan 8.360 nan 0.000 0.456 156 A N 1.233 124.083 122.820 0.050 0.000 1.884 156 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 156 A C 2.488 180.099 177.584 0.044 0.000 1.197 156 A CA 2.792 54.855 52.037 0.044 0.000 0.637 156 A CB -1.201 17.821 19.000 0.035 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.450 157 A N -0.702 122.137 122.820 0.030 0.000 1.972 157 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 157 A C 2.449 180.060 177.584 0.044 0.000 1.169 157 A CA 2.135 54.189 52.037 0.029 0.000 0.635 157 A CB -0.874 18.121 19.000 -0.007 0.000 0.810 157 A HN 1.162 nan 8.150 nan 0.000 0.446 158 A N -0.758 122.075 122.820 0.022 0.000 1.929 158 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 158 A C 2.065 179.721 177.584 0.121 0.000 1.176 158 A CA 1.511 53.569 52.037 0.036 0.000 0.628 158 A CB -0.450 18.529 19.000 -0.034 0.000 0.816 158 A HN 0.650 nan 8.150 nan 0.000 0.444 159 L N -0.136 121.133 121.223 0.077 0.000 2.109 159 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 159 L C 2.084 179.010 176.870 0.093 0.000 1.086 159 L CA 1.975 56.858 54.840 0.070 0.000 0.760 159 L CB -0.465 41.620 42.059 0.045 0.000 0.910 159 L HN 0.312 nan 8.230 nan 0.000 0.437 160 K N -1.516 118.950 120.400 0.110 0.000 2.057 160 K HA -0.243 4.076 4.320 -0.000 0.000 0.207 160 K C 1.934 178.634 176.600 0.167 0.000 1.049 160 K CA 1.893 58.250 56.287 0.117 0.000 0.931 160 K CB -0.588 31.979 32.500 0.111 0.000 0.714 160 K HN 0.424 nan 8.250 nan 0.000 0.440 161 W N 1.941 123.240 121.300 -0.001 0.000 2.358 161 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 161 W C 1.521 178.032 176.519 -0.014 0.000 1.208 161 W CA 1.277 58.622 57.345 -0.001 0.000 1.274 161 W CB -0.244 29.201 29.460 -0.026 0.000 1.138 161 W HN -0.071 nan 8.180 nan 0.000 0.515 162 L N 0.390 121.665 121.223 0.087 0.000 2.093 162 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 162 L C 2.406 179.200 176.870 -0.127 0.000 1.085 162 L CA 1.534 56.321 54.840 -0.088 0.000 0.755 162 L CB -0.713 41.364 42.059 0.031 0.000 0.904 162 L HN -0.096 nan 8.230 nan 0.000 0.435 163 K N -0.304 120.067 120.400 -0.049 0.000 2.228 163 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 163 K C 2.118 178.667 176.600 -0.086 0.000 1.051 163 K CA 0.939 57.191 56.287 -0.059 0.000 0.960 163 K CB -0.252 32.238 32.500 -0.016 0.000 0.743 163 K HN 0.342 nan 8.250 nan 0.000 0.458 164 G N 1.460 110.233 108.800 -0.045 0.000 2.408 164 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.217 164 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.217 164 G C 1.469 176.351 174.900 -0.030 0.000 1.150 164 G CA 0.333 45.461 45.100 0.046 0.000 0.776 164 G HN 0.065 nan 8.290 nan 0.000 0.542 165 L N -0.039 121.027 121.223 -0.262 0.000 2.093 165 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 165 L C 2.768 179.494 176.870 -0.239 0.000 1.085 165 L CA 1.382 55.985 54.840 -0.396 0.000 0.755 165 L CB -0.230 41.273 42.059 -0.926 0.000 0.904 165 L HN 0.197 nan 8.230 nan 0.000 0.435 166 K N 0.194 120.462 120.400 -0.220 0.000 2.148 166 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 166 K C 2.026 178.534 176.600 -0.153 0.000 1.050 166 K CA 1.278 57.499 56.287 -0.110 0.000 0.942 166 K CB -0.012 32.427 32.500 -0.102 0.000 0.724 166 K HN 0.108 nan 8.250 nan 0.000 0.446 167 E N -0.916 119.112 120.200 -0.287 0.000 2.076 167 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 167 E C 1.313 177.521 176.600 -0.653 0.000 0.979 167 E CA 1.224 57.282 56.400 -0.569 0.000 0.807 167 E CB 0.081 29.223 29.700 -0.931 0.000 0.761 167 E HN 0.503 nan 8.360 nan 0.000 0.454 168 Y N -1.131 119.179 120.300 0.017 0.000 2.483 168 Y HA 0.319 4.869 4.550 -0.000 0.000 0.258 168 Y C 1.310 177.260 175.900 0.082 0.000 1.083 168 Y CA -0.063 58.067 58.100 0.051 0.000 1.283 168 Y CB 0.351 38.857 38.460 0.077 0.000 1.178 168 Y HN -0.116 nan 8.280 nan 0.000 0.515 169 G N 1.088 110.013 108.800 0.209 0.000 2.528 169 G HA2 0.447 4.407 3.960 -0.000 0.000 0.289 169 G HA3 0.447 4.407 3.960 -0.000 0.000 0.289 169 G C -0.748 174.233 174.900 0.136 0.000 1.192 169 G CA -0.718 44.535 45.100 0.255 0.000 0.921 169 G HN 0.034 nan 8.290 nan 0.000 0.512 170 K N 1.868 122.249 120.400 -0.032 0.000 2.339 170 K HA 0.336 4.656 4.320 -0.000 0.000 0.264 170 K C -2.497 173.601 176.600 -0.837 0.000 0.986 170 K CA -1.461 54.614 56.287 -0.352 0.000 0.866 170 K CB 2.504 34.813 32.500 -0.318 0.000 1.103 170 K HN 0.323 nan 8.250 nan 0.000 0.441 171 P HA 0.192 nan 4.420 nan 0.000 0.286 171 P C -1.343 175.346 177.300 -1.018 0.000 1.261 171 P CA -0.383 61.949 63.100 -1.280 0.000 0.821 171 P CB 0.740 31.873 31.700 -0.946 0.000 1.013 172 Y N 0.033 120.032 120.300 -0.501 0.000 2.485 172 Y HA 0.457 5.007 4.550 -0.000 0.000 0.345 172 Y C 1.647 177.395 175.900 -0.253 0.000 0.998 172 Y CA -0.640 57.275 58.100 -0.309 0.000 1.059 172 Y CB 1.625 39.923 38.460 -0.270 0.000 1.234 172 Y HN 0.422 nan 8.280 nan 0.000 0.461 173 A N 1.687 124.500 122.820 -0.012 0.000 1.877 173 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 173 A C 0.556 178.115 177.584 -0.042 0.000 1.186 173 A CA 1.456 53.467 52.037 -0.043 0.000 0.620 173 A CB -0.082 18.902 19.000 -0.027 0.000 0.822 173 A HN 0.472 nan 8.150 nan 0.000 0.443 174 K N -2.004 118.369 120.400 -0.046 0.000 2.444 174 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 174 K C -0.238 176.260 176.600 -0.169 0.000 0.993 174 K CA -0.751 55.489 56.287 -0.079 0.000 0.847 174 K CB 0.917 33.385 32.500 -0.053 0.000 1.340 174 K HN 0.056 nan 8.250 nan 0.000 0.446 175 N N 0.551 119.093 118.700 -0.262 0.000 2.149 175 N HA -0.175 4.564 4.740 -0.000 0.000 0.188 175 N C 1.507 176.686 175.510 -0.550 0.000 1.019 175 N CA 1.931 54.678 53.050 -0.505 0.000 0.857 175 N CB -0.019 37.903 38.487 -0.943 0.000 0.997 175 N HN 0.659 nan 8.380 nan 0.000 0.426 176 S N -0.601 114.859 115.700 -0.399 0.000 2.383 176 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 176 S C 2.009 176.440 174.600 -0.281 0.000 1.026 176 S CA 0.981 59.020 58.200 -0.269 0.000 0.981 176 S CB -0.653 62.500 63.200 -0.079 0.000 0.818 176 S HN 0.047 nan 8.310 nan 0.000 0.472 177 V N 2.522 122.282 119.914 -0.256 0.000 2.427 177 V HA -0.061 4.059 4.120 -0.000 0.000 0.248 177 V C 3.173 178.943 176.094 -0.540 0.000 1.051 177 V CA 1.522 63.649 62.300 -0.289 0.000 1.048 177 V CB -1.584 30.143 31.823 -0.160 0.000 0.666 177 V HN 0.678 nan 8.190 nan 0.000 0.456 178 A N 0.282 122.743 122.820 -0.598 0.000 1.845 178 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 178 A C 2.184 179.450 177.584 -0.531 0.000 1.195 178 A CA 2.174 53.744 52.037 -0.778 0.000 0.616 178 A CB -0.723 18.023 19.000 -0.422 0.000 0.832 178 A HN 0.450 nan 8.150 nan 0.000 0.443 179 L N -0.586 120.395 121.223 -0.404 0.000 2.043 179 L HA -0.218 4.121 4.340 -0.000 0.000 0.212 179 L C 2.321 178.986 176.870 -0.342 0.000 1.075 179 L CA 2.325 56.968 54.840 -0.327 0.000 0.752 179 L CB -0.661 41.191 42.059 -0.344 0.000 0.891 179 L HN 0.372 nan 8.230 nan 0.000 0.432 180 Q N -0.319 119.256 119.800 -0.375 0.000 2.167 180 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 180 Q C 2.314 178.173 176.000 -0.235 0.000 0.970 180 Q CA 1.523 57.144 55.803 -0.303 0.000 0.855 180 Q CB -0.532 28.053 28.738 -0.255 0.000 0.911 180 Q HN 0.704 nan 8.270 nan 0.000 0.438 181 A N 0.182 122.809 122.820 -0.322 0.000 1.902 181 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 181 A C 2.384 179.883 177.584 -0.141 0.000 1.181 181 A CA 1.584 53.467 52.037 -0.258 0.000 0.623 181 A CB -0.526 18.192 19.000 -0.470 0.000 0.818 181 A HN 0.212 nan 8.150 nan 0.000 0.443 182 V N -0.114 119.711 119.914 -0.148 0.000 2.323 182 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 182 V C 2.540 178.621 176.094 -0.020 0.000 1.041 182 V CA 2.208 64.476 62.300 -0.055 0.000 1.025 182 V CB -0.826 30.971 31.823 -0.044 0.000 0.656 182 V HN 0.665 nan 8.190 nan 0.000 0.451 183 E N 1.463 121.637 120.200 -0.043 0.000 2.085 183 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 183 E C 1.795 178.422 176.600 0.045 0.000 0.994 183 E CA 1.682 58.102 56.400 0.034 0.000 0.801 183 E CB -0.363 29.332 29.700 -0.008 0.000 0.743 183 E HN 0.579 nan 8.360 nan 0.000 0.453 184 N N -0.488 118.209 118.700 -0.006 0.000 2.461 184 N HA 0.060 4.799 4.740 -0.000 0.000 0.188 184 N C 0.552 176.059 175.510 -0.006 0.000 1.134 184 N CA 0.933 53.984 53.050 0.002 0.000 0.878 184 N CB 0.683 39.161 38.487 -0.015 0.000 0.972 184 N HN 0.327 nan 8.380 nan 0.000 0.456 185 G N 1.093 109.890 108.800 -0.005 0.000 2.147 185 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 185 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 185 G C 0.730 175.636 174.900 0.010 0.000 1.005 185 G CA 0.343 45.443 45.100 0.000 0.000 0.713 185 G HN 0.418 nan 8.290 nan 0.000 0.515 186 E N -1.161 119.044 120.200 0.008 0.000 2.170 186 E HA 0.287 4.637 4.350 -0.000 0.000 0.191 186 E C 1.165 177.799 176.600 0.057 0.000 0.981 186 E CA 1.239 57.655 56.400 0.028 0.000 0.830 186 E CB 0.431 30.147 29.700 0.026 0.000 0.775 186 E HN 1.074 nan 8.360 nan 0.000 0.470 187 V N -1.731 118.218 119.914 0.060 0.000 2.932 187 V HA 0.238 4.358 4.120 -0.000 0.000 0.307 187 V C -0.241 175.919 176.094 0.110 0.000 1.147 187 V CA -0.856 61.504 62.300 0.100 0.000 0.951 187 V CB 2.094 34.003 31.823 0.144 0.000 1.031 187 V HN -0.230 nan 8.190 nan 0.000 0.426 188 D N 2.334 122.830 120.400 0.160 0.000 2.106 188 D HA 0.210 4.850 4.640 -0.000 0.000 0.191 188 D C 0.830 177.275 176.300 0.241 0.000 0.997 188 D CA 2.986 57.117 54.000 0.218 0.000 0.834 188 D CB 0.107 41.089 40.800 0.303 0.000 0.956 188 D HN 1.238 nan 8.370 nan 0.000 0.448 189 A N -1.603 121.346 122.820 0.215 0.000 2.581 189 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 189 A C -1.690 175.905 177.584 0.018 0.000 1.119 189 A CA -0.027 52.082 52.037 0.120 0.000 0.670 189 A CB 1.414 20.472 19.000 0.098 0.000 1.280 189 A HN 0.257 nan 8.150 nan 0.000 0.425 190 A N -0.527 122.249 122.820 -0.073 0.000 2.605 190 A HA 0.619 4.939 4.320 -0.000 0.000 0.294 190 A C -2.134 175.363 177.584 -0.144 0.000 1.062 190 A CA -0.506 51.474 52.037 -0.095 0.000 0.682 190 A CB 0.715 19.669 19.000 -0.076 0.000 1.278 190 A HN 1.128 nan 8.150 nan 0.000 0.410 191 L N 2.512 123.674 121.223 -0.102 0.000 2.261 191 L HA 0.643 4.982 4.340 -0.000 0.000 0.289 191 L C 0.308 177.153 176.870 -0.041 0.000 1.059 191 L CA 0.297 55.099 54.840 -0.063 0.000 0.816 191 L CB -0.172 41.927 42.059 0.067 0.000 1.191 191 L HN 0.698 nan 8.230 nan 0.000 0.431 192 I N -0.420 120.098 120.570 -0.086 0.000 3.550 192 I HA 0.649 4.819 4.170 -0.000 0.000 0.307 192 I C -0.620 175.448 176.117 -0.080 0.000 1.178 192 I CA -1.132 60.095 61.300 -0.122 0.000 1.001 192 I CB 1.937 39.801 38.000 -0.227 0.000 1.360 192 I HN 0.194 nan 8.210 nan 0.000 0.477 193 N N 2.934 121.575 118.700 -0.098 0.000 2.419 193 N HA 0.172 4.912 4.740 -0.000 0.000 0.277 193 N C 0.662 176.098 175.510 -0.124 0.000 1.006 193 N CA -0.426 52.585 53.050 -0.065 0.000 0.923 193 N CB 1.341 39.790 38.487 -0.063 0.000 1.140 193 N HN 0.799 nan 8.380 nan 0.000 0.488 194 N N 3.169 121.896 118.700 0.044 0.000 2.069 194 N HA -0.313 4.427 4.740 -0.000 0.000 0.196 194 N C 1.366 177.031 175.510 0.259 0.000 1.024 194 N CA 1.986 55.150 53.050 0.190 0.000 0.869 194 N CB -0.716 38.028 38.487 0.427 0.000 1.035 194 N HN 0.738 nan 8.380 nan 0.000 0.434 195 Y N -1.204 119.242 120.300 0.245 0.000 2.384 195 Y HA -0.044 4.506 4.550 -0.000 0.000 0.289 195 Y C 2.024 177.975 175.900 0.086 0.000 1.152 195 Y CA 0.542 58.700 58.100 0.097 0.000 1.258 195 Y CB -1.165 37.233 38.460 -0.103 0.000 0.979 195 Y HN -0.054 nan 8.280 nan 0.000 0.549 196 Y N -1.202 118.907 120.300 -0.318 0.000 2.242 196 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 196 Y C 2.343 178.253 175.900 0.017 0.000 1.137 196 Y CA 1.440 59.452 58.100 -0.148 0.000 1.181 196 Y CB -0.650 37.652 38.460 -0.263 0.000 0.989 196 Y HN 0.337 nan 8.280 nan 0.000 0.527 197 W N 0.058 121.393 121.300 0.060 0.000 2.407 197 W HA -0.178 4.482 4.660 -0.000 0.000 0.305 197 W C 2.473 179.036 176.519 0.074 0.000 1.196 197 W CA 1.942 59.307 57.345 0.033 0.000 1.311 197 W CB -0.484 28.909 29.460 -0.113 0.000 1.135 197 W HN 0.061 nan 8.180 nan 0.000 0.514 198 H N -0.194 119.093 119.070 0.362 0.000 2.352 198 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 198 H C 2.202 177.600 175.328 0.116 0.000 1.097 198 H CA 2.019 58.215 56.048 0.245 0.000 1.311 198 H CB -1.065 28.793 29.762 0.160 0.000 1.377 198 H HN 0.294 nan 8.280 nan 0.000 0.504 199 A N 0.706 123.651 122.820 0.208 0.000 1.930 199 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 199 A C 2.279 179.921 177.584 0.096 0.000 1.175 199 A CA 1.040 53.182 52.037 0.176 0.000 0.627 199 A CB -0.827 18.247 19.000 0.123 0.000 0.815 199 A HN 0.322 nan 8.150 nan 0.000 0.443 200 F N 1.101 120.965 119.950 -0.143 0.000 2.084 200 F HA -0.018 4.509 4.527 -0.000 0.000 0.296 200 F C 2.494 178.101 175.800 -0.323 0.000 1.111 200 F CA 1.105 58.969 58.000 -0.227 0.000 1.224 200 F CB -0.645 38.176 39.000 -0.298 0.000 0.991 200 F HN 0.228 nan 8.300 nan 0.000 0.471 201 A N 0.523 122.963 122.820 -0.634 0.000 1.972 201 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 201 A C 2.398 179.754 177.584 -0.380 0.000 1.169 201 A CA 1.661 53.264 52.037 -0.722 0.000 0.635 201 A CB -0.851 17.507 19.000 -1.070 0.000 0.810 201 A HN 0.502 nan 8.150 nan 0.000 0.446 202 R N -0.451 119.935 120.500 -0.190 0.000 2.075 202 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 202 R C 2.184 178.406 176.300 -0.131 0.000 1.126 202 R CA 1.518 57.560 56.100 -0.096 0.000 0.963 202 R CB -0.290 30.022 30.300 0.019 0.000 0.858 202 R HN 0.537 nan 8.270 nan 0.000 0.435 203 E N 0.488 120.604 120.200 -0.139 0.000 2.077 203 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 203 E C 1.188 177.675 176.600 -0.189 0.000 0.989 203 E CA 1.179 57.502 56.400 -0.128 0.000 0.800 203 E CB 0.241 29.891 29.700 -0.083 0.000 0.746 203 E HN 0.153 nan 8.360 nan 0.000 0.452 204 K N -0.747 119.457 120.400 -0.326 0.000 2.352 204 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 204 K C 0.363 176.802 176.600 -0.267 0.000 1.038 204 K CA 0.768 56.858 56.287 -0.329 0.000 1.023 204 K CB 0.831 33.019 32.500 -0.519 0.000 0.840 204 K HN 0.225 nan 8.250 nan 0.000 0.519 205 G N 1.043 109.685 108.800 -0.263 0.000 3.439 205 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.686 205 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.686 205 G C 0.370 175.145 174.900 -0.209 0.000 1.075 205 G CA -0.099 44.888 45.100 -0.189 0.000 0.926 205 G HN -0.051 nan 8.290 nan 0.000 0.485 206 V N 2.151 121.970 119.914 -0.159 0.000 2.568 206 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 206 V C 2.688 178.731 176.094 -0.085 0.000 1.072 206 V CA 3.241 65.474 62.300 -0.111 0.000 1.084 206 V CB 0.023 31.861 31.823 0.024 0.000 0.676 206 V HN 0.867 nan 8.190 nan 0.000 0.469 207 Q N 0.318 120.068 119.800 -0.084 0.000 2.437 207 Q HA -0.085 4.255 4.340 -0.000 0.000 0.210 207 Q C 1.459 177.377 176.000 -0.137 0.000 0.972 207 Q CA 1.774 57.529 55.803 -0.081 0.000 0.903 207 Q CB -0.311 28.393 28.738 -0.056 0.000 0.967 207 Q HN 0.863 nan 8.270 nan 0.000 0.486 208 N N -1.886 116.710 118.700 -0.174 0.000 2.205 208 N HA 0.130 4.870 4.740 -0.000 0.000 0.201 208 N C -1.133 174.212 175.510 -0.275 0.000 1.128 208 N CA -0.140 52.786 53.050 -0.207 0.000 0.867 208 N CB 1.295 39.682 38.487 -0.168 0.000 0.996 208 N HN -0.093 nan 8.380 nan 0.000 0.503 209 V N 1.355 121.115 119.914 -0.257 0.000 2.394 209 V HA 0.125 4.245 4.120 -0.000 0.000 0.282 209 V C 0.387 176.400 176.094 -0.135 0.000 1.031 209 V CA -0.521 61.686 62.300 -0.154 0.000 0.881 209 V CB 1.337 33.082 31.823 -0.129 0.000 0.982 209 V HN 0.363 nan 8.190 nan 0.000 0.451 210 H N 1.525 120.666 119.070 0.119 0.000 2.575 210 H HA 0.129 4.685 4.556 -0.000 0.000 0.267 210 H C 0.952 176.326 175.328 0.076 0.000 0.966 210 H CA 0.279 56.379 56.048 0.087 0.000 1.165 210 H CB 0.913 30.713 29.762 0.064 0.000 1.433 210 H HN 0.555 nan 8.280 nan 0.000 0.544 211 T N 1.578 116.290 114.554 0.264 0.000 2.875 211 T HA 0.431 4.781 4.350 -0.000 0.000 0.284 211 T C 0.038 174.845 174.700 0.178 0.000 0.995 211 T CA -0.672 61.540 62.100 0.187 0.000 1.060 211 T CB 1.154 70.199 68.868 0.295 0.000 0.967 211 T HN 0.107 nan 8.240 nan 0.000 0.476 212 R N 2.951 123.202 120.500 -0.415 0.000 2.867 212 R HA 0.569 4.909 4.340 -0.000 0.000 0.268 212 R C -0.893 174.930 176.300 -0.796 0.000 1.014 212 R CA -0.817 54.849 56.100 -0.722 0.000 0.946 212 R CB 1.402 31.379 30.300 -0.538 0.000 1.208 212 R HN 0.578 nan 8.270 nan 0.000 0.477 213 L N 1.096 121.887 121.223 -0.720 0.000 2.344 213 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 213 L C 0.391 177.257 176.870 -0.006 0.000 1.035 213 L CA -0.704 53.903 54.840 -0.389 0.000 0.807 213 L CB 1.207 42.983 42.059 -0.473 0.000 1.237 213 L HN 0.473 nan 8.230 nan 0.000 0.442 214 N N 1.409 120.040 118.700 -0.115 0.000 2.238 214 N HA 0.462 5.202 4.740 -0.000 0.000 0.302 214 N C -1.873 173.445 175.510 -0.320 0.000 1.072 214 N CA -0.369 52.653 53.050 -0.046 0.000 0.792 214 N CB 1.891 40.336 38.487 -0.070 0.000 1.425 214 N HN 0.254 nan 8.380 nan 0.000 0.478 215 F N 1.968 121.907 119.950 -0.017 0.000 2.507 215 F HA 0.231 4.758 4.527 0.000 0.000 0.328 215 F C 1.438 177.209 175.800 -0.048 0.000 1.136 215 F CA -0.884 57.101 58.000 -0.026 0.000 0.930 215 F CB 1.719 40.709 39.000 -0.017 0.000 1.166 215 F HN 0.311 nan 8.300 nan 0.000 0.436 216 V N 1.200 121.155 119.914 0.070 0.000 2.591 216 V HA 0.109 4.229 4.120 -0.000 0.000 0.249 216 V C 1.289 177.375 176.094 -0.013 0.000 1.053 216 V CA 0.615 62.924 62.300 0.015 0.000 1.068 216 V CB -0.874 30.955 31.823 0.010 0.000 0.689 216 V HN 0.935 nan 8.190 nan 0.000 0.462 217 R N -1.038 119.487 120.500 0.041 0.000 3.748 217 R HA -0.309 4.031 4.340 -0.000 0.000 0.513 217 R C 0.683 177.031 176.300 0.079 0.000 0.241 217 R CA 1.176 57.293 56.100 0.029 0.000 1.601 217 R CB -1.760 28.510 30.300 -0.049 0.000 0.984 217 R HN 0.726 nan 8.270 nan 0.000 0.573 218 H N 1.913 120.990 119.070 0.011 0.000 2.655 218 H HA -0.166 4.389 4.556 -0.000 0.000 0.313 218 H C -0.066 175.258 175.328 -0.007 0.000 1.141 218 H CA 0.462 56.511 56.048 0.001 0.000 1.138 218 H CB -0.781 28.981 29.762 0.000 0.000 1.446 218 H HN 0.406 nan 8.280 nan 0.000 0.415 219 R N -1.248 119.312 120.500 0.100 0.000 3.641 219 R HA -0.191 4.149 4.340 -0.000 0.000 0.286 219 R C -0.250 176.063 176.300 0.022 0.000 1.153 219 R CA 1.283 57.408 56.100 0.042 0.000 0.775 219 R CB -2.179 28.133 30.300 0.019 0.000 1.215 219 R HN 0.651 nan 8.270 nan 0.000 0.474 220 D N 0.092 120.509 120.400 0.028 0.000 2.339 220 D HA 0.228 4.868 4.640 -0.000 0.000 0.245 220 D C -1.220 175.051 176.300 -0.050 0.000 1.115 220 D CA -1.909 52.086 54.000 -0.009 0.000 0.917 220 D CB 0.975 41.776 40.800 0.001 0.000 1.192 220 D HN -0.157 nan 8.370 nan 0.000 0.428 221 P HA 0.029 nan 4.420 nan 0.000 0.222 221 P C 0.929 178.137 177.300 -0.154 0.000 1.147 221 P CA 0.835 63.845 63.100 -0.150 0.000 0.790 221 P CB 0.221 31.776 31.700 -0.241 0.000 0.780 222 G N -0.702 108.024 108.800 -0.123 0.000 2.920 222 G HA2 0.081 4.041 3.960 -0.000 0.000 0.208 222 G HA3 0.081 4.041 3.960 -0.000 0.000 0.208 222 G C 1.093 175.963 174.900 -0.051 0.000 1.159 222 G CA 0.473 45.519 45.100 -0.090 0.000 0.784 222 G HN 0.312 nan 8.290 nan 0.000 0.535 223 A N 0.077 122.877 122.820 -0.033 0.000 2.460 223 A HA 0.540 4.860 4.320 -0.000 0.000 0.258 223 A C 0.589 178.163 177.584 -0.018 0.000 1.300 223 A CA -0.554 51.483 52.037 0.001 0.000 0.913 223 A CB -0.062 18.953 19.000 0.025 0.000 1.031 223 A HN 0.316 nan 8.150 nan 0.000 0.512 224 L N 0.949 122.149 121.223 -0.040 0.000 2.540 224 L HA 0.259 4.599 4.340 -0.000 0.000 0.276 224 L C -0.449 176.381 176.870 -0.066 0.000 1.212 224 L CA 0.844 55.657 54.840 -0.045 0.000 0.893 224 L CB 0.640 42.666 42.059 -0.055 0.000 1.138 224 L HN 0.055 nan 8.230 nan 0.000 0.491 225 V N 4.670 124.519 119.914 -0.108 0.000 2.540 225 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 225 V C 0.068 175.954 176.094 -0.347 0.000 1.035 225 V CA -0.570 61.573 62.300 -0.261 0.000 0.873 225 V CB 1.947 33.526 31.823 -0.408 0.000 0.992 225 V HN 0.902 nan 8.190 nan 0.000 0.428 226 T N 4.743 119.115 114.554 -0.303 0.000 2.829 226 T HA 0.646 4.996 4.350 -0.000 0.000 0.282 226 T C -0.860 173.653 174.700 -0.312 0.000 0.990 226 T CA -0.130 61.857 62.100 -0.188 0.000 1.028 226 T CB 0.706 69.545 68.868 -0.048 0.000 0.951 226 T HN 0.412 nan 8.240 nan 0.000 0.460 227 Y N 1.012 121.317 120.300 0.009 0.000 2.496 227 Y HA 0.597 5.147 4.550 -0.000 0.000 0.331 227 Y C 0.962 176.841 175.900 -0.035 0.000 1.140 227 Y CA -0.856 57.248 58.100 0.007 0.000 1.166 227 Y CB 1.581 40.061 38.460 0.034 0.000 1.249 227 Y HN 0.727 nan 8.280 nan 0.000 0.479 228 S N -0.222 115.568 115.700 0.150 0.000 2.671 228 S HA 0.997 5.467 4.470 -0.000 0.000 0.299 228 S C -0.368 174.272 174.600 0.065 0.000 1.116 228 S CA -0.332 57.882 58.200 0.023 0.000 0.912 228 S CB 2.192 65.373 63.200 -0.032 0.000 1.130 228 S HN 1.127 nan 8.310 nan 0.000 0.501 229 G N -0.652 108.153 108.800 0.008 0.000 2.554 229 G HA2 0.810 4.770 3.960 -0.000 0.000 0.306 229 G HA3 0.810 4.770 3.960 -0.000 0.000 0.306 229 G C -1.531 173.425 174.900 0.093 0.000 1.320 229 G CA -0.298 44.856 45.100 0.090 0.000 0.800 229 G HN 1.495 nan 8.290 nan 0.000 0.481 230 A N -1.673 121.228 122.820 0.136 0.000 2.594 230 A HA 1.104 5.424 4.320 -0.000 0.000 0.291 230 A C -0.460 177.240 177.584 0.192 0.000 1.105 230 A CA 0.223 52.337 52.037 0.128 0.000 0.694 230 A CB 1.457 20.517 19.000 0.099 0.000 1.291 230 A HN 2.544 nan 8.150 nan 0.000 0.410 231 A N -0.305 122.640 122.820 0.208 0.000 2.610 231 A HA 0.731 5.050 4.320 -0.000 0.000 0.291 231 A C -1.442 176.266 177.584 0.208 0.000 1.086 231 A CA -0.410 51.770 52.037 0.239 0.000 0.677 231 A CB 0.941 20.125 19.000 0.307 0.000 1.278 231 A HN 1.564 nan 8.150 nan 0.000 0.414 232 V N 1.826 121.837 119.914 0.162 0.000 2.547 232 V HA 0.422 4.542 4.120 -0.000 0.000 0.299 232 V C -0.415 175.735 176.094 0.094 0.000 1.040 232 V CA -0.800 61.573 62.300 0.120 0.000 0.913 232 V CB 1.551 33.430 31.823 0.094 0.000 0.992 232 V HN 0.702 nan 8.190 nan 0.000 0.449 233 L N 3.991 125.246 121.223 0.054 0.000 2.331 233 L HA 0.366 4.705 4.340 -0.000 0.000 0.278 233 L C 1.460 178.337 176.870 0.012 0.000 1.106 233 L CA 0.269 55.117 54.840 0.014 0.000 0.824 233 L CB 0.593 42.624 42.059 -0.047 0.000 1.142 233 L HN 0.729 nan 8.230 nan 0.000 0.443 234 K N 1.206 121.613 120.400 0.012 0.000 2.211 234 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 234 K C 1.752 178.353 176.600 0.001 0.000 1.047 234 K CA 1.549 57.843 56.287 0.012 0.000 0.935 234 K CB 0.249 32.756 32.500 0.012 0.000 0.728 234 K HN 0.756 nan 8.250 nan 0.000 0.452 235 S N 0.198 115.890 115.700 -0.013 0.000 2.489 235 S HA -0.035 4.434 4.470 -0.000 0.000 0.228 235 S C 1.004 175.594 174.600 -0.017 0.000 0.995 235 S CA -0.121 58.068 58.200 -0.019 0.000 0.934 235 S CB -0.001 63.179 63.200 -0.033 0.000 0.771 235 S HN 0.131 nan 8.310 nan 0.000 0.522 236 S N 1.353 117.044 115.700 -0.016 0.000 2.573 236 S HA -0.035 4.434 4.470 -0.000 0.000 0.297 236 S C 0.896 175.496 174.600 0.000 0.000 1.280 236 S CA -0.095 58.099 58.200 -0.010 0.000 1.061 236 S CB 0.314 63.515 63.200 0.002 0.000 0.812 236 S HN 0.602 nan 8.310 nan 0.000 0.500 237 Q N 2.664 122.464 119.800 0.001 0.000 2.319 237 Q HA 0.143 4.482 4.340 -0.000 0.000 0.202 237 Q C -0.262 175.745 176.000 0.013 0.000 0.896 237 Q CA 0.203 56.010 55.803 0.006 0.000 0.942 237 Q CB 0.072 28.813 28.738 0.004 0.000 1.083 237 Q HN 0.693 nan 8.270 nan 0.000 0.510 238 N N 0.170 118.879 118.700 0.016 0.000 2.599 238 N HA 0.131 4.871 4.740 -0.000 0.000 0.309 238 N C 0.056 175.588 175.510 0.036 0.000 1.743 238 N CA -0.133 52.932 53.050 0.026 0.000 0.918 238 N CB 0.704 39.206 38.487 0.025 0.000 1.339 238 N HN -0.030 nan 8.380 nan 0.000 0.493 239 K N 0.113 120.533 120.400 0.033 0.000 2.160 239 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 239 K C 0.475 177.108 176.600 0.055 0.000 1.047 239 K CA 1.287 57.599 56.287 0.042 0.000 0.930 239 K CB 0.127 32.648 32.500 0.034 0.000 0.720 239 K HN 0.277 nan 8.250 nan 0.000 0.450 240 D N 0.703 121.135 120.400 0.053 0.000 2.084 240 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 240 D C 1.737 178.092 176.300 0.092 0.000 0.990 240 D CA 1.229 55.267 54.000 0.064 0.000 0.826 240 D CB -0.094 40.738 40.800 0.053 0.000 0.971 240 D HN 0.284 nan 8.370 nan 0.000 0.453 241 E N 0.309 120.567 120.200 0.097 0.000 2.152 241 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 241 E C 2.045 178.741 176.600 0.160 0.000 0.983 241 E CA 0.684 57.172 56.400 0.146 0.000 0.818 241 E CB 0.031 29.805 29.700 0.124 0.000 0.758 241 E HN 0.174 nan 8.360 nan 0.000 0.467 242 A N 1.958 124.842 122.820 0.106 0.000 1.877 242 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 242 A C 1.991 179.654 177.584 0.131 0.000 1.186 242 A CA 1.360 53.459 52.037 0.104 0.000 0.620 242 A CB -0.280 18.764 19.000 0.072 0.000 0.822 242 A HN 0.022 nan 8.150 nan 0.000 0.443 243 K N -0.460 120.003 120.400 0.106 0.000 2.152 243 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 243 K C 2.170 178.836 176.600 0.110 0.000 1.048 243 K CA 1.612 57.955 56.287 0.094 0.000 0.933 243 K CB -0.129 32.416 32.500 0.075 0.000 0.721 243 K HN 0.496 nan 8.250 nan 0.000 0.447 244 K N 0.196 120.689 120.400 0.155 0.000 2.097 244 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 244 K C 1.934 178.667 176.600 0.221 0.000 1.050 244 K CA 1.099 57.521 56.287 0.225 0.000 0.938 244 K CB -0.100 32.575 32.500 0.292 0.000 0.718 244 K HN 0.018 nan 8.250 nan 0.000 0.442 245 F N 0.705 120.581 119.950 -0.122 0.000 2.163 245 F HA -0.125 4.402 4.527 0.000 0.000 0.297 245 F C 1.704 177.362 175.800 -0.237 0.000 1.094 245 F CA 0.958 58.620 58.000 -0.564 0.000 1.290 245 F CB -0.189 38.422 39.000 -0.648 0.000 1.017 245 F HN -0.224 nan 8.300 nan 0.000 0.483 246 V N 0.397 120.241 119.914 -0.115 0.000 2.427 246 V HA -0.248 3.871 4.120 -0.000 0.000 0.248 246 V C 2.692 178.714 176.094 -0.120 0.000 1.051 246 V CA 1.561 63.773 62.300 -0.147 0.000 1.048 246 V CB -1.522 30.305 31.823 0.007 0.000 0.666 246 V HN 0.450 nan 8.190 nan 0.000 0.456 247 A N -0.288 122.516 122.820 -0.026 0.000 1.877 247 A HA -0.229 4.090 4.320 -0.000 0.000 0.216 247 A C 2.109 179.692 177.584 -0.002 0.000 1.186 247 A CA 1.865 53.907 52.037 0.009 0.000 0.620 247 A CB -0.765 18.276 19.000 0.069 0.000 0.822 247 A HN 0.503 nan 8.150 nan 0.000 0.443 248 F N 0.711 120.583 119.950 -0.130 0.000 2.192 248 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 248 F C 1.859 177.524 175.800 -0.225 0.000 1.079 248 F CA 1.600 59.532 58.000 -0.113 0.000 1.303 248 F CB -0.128 38.852 39.000 -0.033 0.000 1.024 248 F HN 0.144 nan 8.300 nan 0.000 0.494 249 L N -0.603 120.449 121.223 -0.286 0.000 2.141 249 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 249 L C 2.584 179.305 176.870 -0.248 0.000 1.094 249 L CA 1.130 55.753 54.840 -0.362 0.000 0.763 249 L CB -1.014 40.752 42.059 -0.488 0.000 0.908 249 L HN 0.226 nan 8.230 nan 0.000 0.437 250 A N -0.162 122.551 122.820 -0.179 0.000 2.132 250 A HA 0.230 4.550 4.320 -0.000 0.000 0.213 250 A C 1.374 178.886 177.584 -0.121 0.000 1.154 250 A CA 0.550 52.518 52.037 -0.115 0.000 0.753 250 A CB -0.557 18.402 19.000 -0.068 0.000 0.826 250 A HN 0.332 nan 8.150 nan 0.000 0.469 251 G N -0.864 107.835 108.800 -0.167 0.000 2.634 251 G HA2 0.321 4.281 3.960 -0.000 0.000 0.255 251 G HA3 0.321 4.281 3.960 -0.000 0.000 0.255 251 G C 0.639 175.436 174.900 -0.173 0.000 1.205 251 G CA -0.245 44.767 45.100 -0.148 0.000 0.884 251 G HN 0.323 nan 8.290 nan 0.000 0.549 252 K N -0.135 120.214 120.400 -0.085 0.000 2.020 252 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 252 K C 2.299 178.818 176.600 -0.136 0.000 1.050 252 K CA 1.793 58.046 56.287 -0.056 0.000 0.929 252 K CB -0.017 32.486 32.500 0.005 0.000 0.714 252 K HN 0.482 nan 8.250 nan 0.000 0.443 253 E N -0.119 119.956 120.200 -0.209 0.000 2.106 253 E HA -0.116 4.233 4.350 -0.000 0.000 0.192 253 E C 2.209 178.562 176.600 -0.412 0.000 0.984 253 E CA 1.284 57.541 56.400 -0.239 0.000 0.806 253 E CB -0.545 29.049 29.700 -0.178 0.000 0.750 253 E HN 0.489 nan 8.360 nan 0.000 0.458 254 G N 1.431 109.768 108.800 -0.771 0.000 2.408 254 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.217 254 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.217 254 G C 1.560 176.287 174.900 -0.289 0.000 1.150 254 G CA 0.243 44.885 45.100 -0.763 0.000 0.776 254 G HN 0.145 nan 8.290 nan 0.000 0.542 255 Q N 0.010 119.675 119.800 -0.225 0.000 2.172 255 Q HA 0.036 4.376 4.340 -0.000 0.000 0.200 255 Q C 2.733 178.697 176.000 -0.059 0.000 0.964 255 Q CA 0.451 56.189 55.803 -0.108 0.000 0.855 255 Q CB -0.132 28.555 28.738 -0.084 0.000 0.918 255 Q HN 0.392 nan 8.270 nan 0.000 0.444 256 R N 0.275 120.735 120.500 -0.067 0.000 2.090 256 R HA -0.000 4.340 4.340 -0.000 0.000 0.228 256 R C 2.156 178.455 176.300 -0.002 0.000 1.110 256 R CA 1.016 57.099 56.100 -0.027 0.000 0.973 256 R CB -0.324 29.959 30.300 -0.028 0.000 0.869 256 R HN 0.175 nan 8.270 nan 0.000 0.440 257 A N 1.415 124.236 122.820 0.003 0.000 1.902 257 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 257 A C 2.161 179.780 177.584 0.059 0.000 1.181 257 A CA 1.061 53.131 52.037 0.054 0.000 0.623 257 A CB -0.450 18.620 19.000 0.115 0.000 0.818 257 A HN 0.235 nan 8.150 nan 0.000 0.443 258 L N -0.668 120.581 121.223 0.043 0.000 2.005 258 L HA -0.072 4.267 4.340 -0.000 0.000 0.207 258 L C 2.410 179.318 176.870 0.064 0.000 1.072 258 L CA 2.685 57.559 54.840 0.057 0.000 0.744 258 L CB -0.874 41.212 42.059 0.045 0.000 0.895 258 L HN 0.321 nan 8.230 nan 0.000 0.433 259 T N -1.204 113.382 114.554 0.054 0.000 3.163 259 T HA 0.056 4.406 4.350 -0.000 0.000 0.260 259 T C 1.441 176.223 174.700 0.137 0.000 1.156 259 T CA 0.813 62.970 62.100 0.094 0.000 1.072 259 T CB -0.314 68.585 68.868 0.052 0.000 0.937 259 T HN 0.520 nan 8.240 nan 0.000 0.528 260 A N 0.043 122.913 122.820 0.083 0.000 2.095 260 A HA 0.310 4.630 4.320 -0.000 0.000 0.212 260 A C 2.163 179.778 177.584 0.051 0.000 1.162 260 A CA 0.912 52.961 52.037 0.021 0.000 0.753 260 A CB 0.031 19.035 19.000 0.007 0.000 0.840 260 A HN 0.635 nan 8.150 nan 0.000 0.468 261 V N -3.750 116.247 119.914 0.139 0.000 3.359 261 V HA 0.398 4.518 4.120 -0.000 0.000 0.245 261 V C 0.675 176.900 176.094 0.218 0.000 1.247 261 V CA 0.290 62.680 62.300 0.151 0.000 1.145 261 V CB -0.353 31.515 31.823 0.074 0.000 0.906 261 V HN 0.316 nan 8.190 nan 0.000 0.464 262 R N 0.860 121.448 120.500 0.147 0.000 2.494 262 R HA 0.735 5.075 4.340 -0.000 0.000 0.305 262 R C 0.061 176.166 176.300 -0.325 0.000 0.959 262 R CA 0.025 56.060 56.100 -0.107 0.000 0.864 262 R CB 1.891 32.081 30.300 -0.183 0.000 1.159 262 R HN 0.344 nan 8.270 nan 0.000 0.446 263 A N 4.571 126.885 122.820 -0.843 0.000 2.958 263 A HA 0.111 4.431 4.320 -0.000 0.000 0.247 263 A C -0.366 176.925 177.584 -0.489 0.000 1.679 263 A CA 0.050 51.413 52.037 -1.124 0.000 1.345 263 A CB -0.366 17.862 19.000 -1.286 0.000 1.013 263 A HN 0.749 nan 8.150 nan 0.000 0.641 264 E N -0.339 119.675 120.200 -0.310 0.000 2.222 264 E HA 0.351 4.700 4.350 -0.000 0.000 0.272 264 E C -1.373 175.142 176.600 -0.142 0.000 0.982 264 E CA -0.753 55.566 56.400 -0.135 0.000 0.842 264 E CB 0.982 30.637 29.700 -0.075 0.000 1.144 264 E HN 0.505 nan 8.360 nan 0.000 0.397 265 Y N 2.877 123.158 120.300 -0.031 0.000 2.539 265 Y HA 0.108 4.658 4.550 -0.001 0.000 0.352 265 Y C -1.744 174.163 175.900 0.012 0.000 1.004 265 Y CA -2.247 55.848 58.100 -0.008 0.000 1.278 265 Y CB -0.171 38.288 38.460 -0.002 0.000 1.136 265 Y HN 0.230 nan 8.280 nan 0.000 0.528 266 P HA -0.030 nan 4.420 nan 0.000 0.267 266 P C 0.285 177.638 177.300 0.088 0.000 1.200 266 P CA 0.267 63.409 63.100 0.069 0.000 0.772 266 P CB 1.356 33.072 31.700 0.025 0.000 0.855 267 L N 1.100 122.364 121.223 0.069 0.000 2.554 267 L HA 0.145 4.485 4.340 -0.000 0.000 0.225 267 L C 1.304 178.166 176.870 -0.012 0.000 1.104 267 L CA 0.203 55.078 54.840 0.058 0.000 0.866 267 L CB -0.421 41.687 42.059 0.081 0.000 1.047 267 L HN 0.452 nan 8.230 nan 0.000 0.468 268 N N 2.016 120.692 118.700 -0.041 0.000 2.406 268 N HA 0.110 4.850 4.740 -0.000 0.000 0.251 268 N C -1.527 173.895 175.510 -0.147 0.000 1.069 268 N CA -1.375 51.604 53.050 -0.117 0.000 0.947 268 N CB 1.301 39.731 38.487 -0.095 0.000 1.111 268 N HN -0.108 nan 8.380 nan 0.000 0.497 269 P HA -0.134 nan 4.420 nan 0.000 0.236 269 P C -0.103 177.120 177.300 -0.128 0.000 1.172 269 P CA 1.077 64.061 63.100 -0.193 0.000 0.759 269 P CB 0.151 31.728 31.700 -0.205 0.000 0.843 270 H N -1.238 117.827 119.070 -0.009 0.000 2.551 270 H HA 0.209 4.765 4.556 -0.001 0.000 0.271 270 H C 0.635 175.953 175.328 -0.017 0.000 0.984 270 H CA -0.191 55.848 56.048 -0.014 0.000 1.164 270 H CB 0.112 29.860 29.762 -0.023 0.000 1.437 270 H HN 0.020 nan 8.280 nan 0.000 0.550 271 V N 1.763 121.715 119.914 0.062 0.000 2.472 271 V HA 0.249 4.369 4.120 -0.000 0.000 0.290 271 V C 0.270 176.377 176.094 0.022 0.000 1.037 271 V CA -0.743 61.576 62.300 0.031 0.000 0.908 271 V CB 2.497 34.323 31.823 0.005 0.000 0.985 271 V HN -0.126 nan 8.190 nan 0.000 0.454 272 V N 3.388 123.311 119.914 0.015 0.000 2.444 272 V HA 0.376 4.495 4.120 -0.000 0.000 0.294 272 V C 0.349 176.443 176.094 -0.000 0.000 1.022 272 V CA -0.297 62.008 62.300 0.008 0.000 0.850 272 V CB 1.801 33.628 31.823 0.007 0.000 0.992 272 V HN 0.947 nan 8.190 nan 0.000 0.426 273 S N 3.112 118.810 115.700 -0.002 0.000 2.589 273 S HA 0.104 4.574 4.470 -0.000 0.000 0.265 273 S C 1.292 175.886 174.600 -0.010 0.000 1.342 273 S CA 0.232 58.439 58.200 0.012 0.000 1.005 273 S CB 1.110 64.313 63.200 0.006 0.000 0.909 273 S HN 0.837 nan 8.310 nan 0.000 0.555 274 T N 2.928 117.460 114.554 -0.037 0.000 3.081 274 T HA 0.235 4.585 4.350 -0.000 0.000 0.255 274 T C -0.258 174.244 174.700 -0.330 0.000 1.113 274 T CA 0.480 62.455 62.100 -0.208 0.000 1.082 274 T CB -0.254 68.424 68.868 -0.317 0.000 0.939 274 T HN 0.448 nan 8.240 nan 0.000 0.506 275 F N 1.463 121.349 119.950 -0.108 0.000 2.440 275 F HA 0.418 4.944 4.527 -0.001 0.000 0.328 275 F C 0.819 176.547 175.800 -0.119 0.000 1.070 275 F CA -1.513 56.409 58.000 -0.130 0.000 1.011 275 F CB 0.558 39.366 39.000 -0.320 0.000 1.226 275 F HN -0.254 nan 8.300 nan 0.000 0.491 276 N N 2.752 121.560 118.700 0.180 0.000 3.167 276 N HA 0.116 4.856 4.740 -0.000 0.000 0.318 276 N C -0.861 174.697 175.510 0.079 0.000 1.268 276 N CA 0.230 53.368 53.050 0.148 0.000 1.197 276 N CB -0.454 38.179 38.487 0.243 0.000 1.464 276 N HN 0.346 nan 8.380 nan 0.000 0.555 277 L N 0.188 121.374 121.223 -0.061 0.000 2.292 277 L HA 0.298 4.638 4.340 -0.000 0.000 0.284 277 L C 0.994 177.851 176.870 -0.022 0.000 1.065 277 L CA -0.550 54.187 54.840 -0.172 0.000 0.806 277 L CB 1.209 42.945 42.059 -0.538 0.000 1.175 277 L HN 0.149 nan 8.230 nan 0.000 0.431 278 E N 4.377 124.618 120.200 0.069 0.000 2.366 278 E HA 0.223 4.573 4.350 -0.000 0.000 0.266 278 E C -2.273 174.417 176.600 0.150 0.000 1.051 278 E CA -1.780 54.653 56.400 0.054 0.000 0.884 278 E CB 1.014 30.681 29.700 -0.055 0.000 1.006 278 E HN 0.297 nan 8.360 nan 0.000 0.417 279 P HA -0.082 nan 4.420 nan 0.000 0.261 279 P C 0.567 177.922 177.300 0.092 0.000 1.183 279 P CA 0.082 63.239 63.100 0.096 0.000 0.761 279 P CB 0.395 32.123 31.700 0.047 0.000 0.785 280 I N 5.141 125.791 120.570 0.134 0.000 2.188 280 I HA -0.414 3.756 4.170 -0.000 0.000 0.246 280 I C 1.936 178.043 176.117 -0.017 0.000 1.033 280 I CA 2.480 63.798 61.300 0.031 0.000 1.307 280 I CB -0.860 37.191 38.000 0.085 0.000 1.005 280 I HN 0.468 nan 8.210 nan 0.000 0.421 281 A N -0.443 122.385 122.820 0.013 0.000 1.978 281 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 281 A C 2.205 179.786 177.584 -0.004 0.000 1.170 281 A CA 1.761 53.802 52.037 0.008 0.000 0.636 281 A CB -0.598 18.410 19.000 0.013 0.000 0.810 281 A HN 0.445 nan 8.150 nan 0.000 0.448 282 K N -0.327 120.063 120.400 -0.015 0.000 2.365 282 K HA 0.075 4.395 4.320 -0.000 0.000 0.199 282 K C 1.641 178.207 176.600 -0.058 0.000 1.045 282 K CA 0.525 56.796 56.287 -0.027 0.000 0.962 282 K CB -0.362 32.118 32.500 -0.033 0.000 0.759 282 K HN 0.563 nan 8.250 nan 0.000 0.469 283 L N 0.650 121.816 121.223 -0.094 0.000 2.201 283 L HA -0.090 4.249 4.340 -0.000 0.000 0.212 283 L C 0.269 177.124 176.870 -0.024 0.000 1.105 283 L CA 0.616 55.390 54.840 -0.110 0.000 0.775 283 L CB -0.398 41.537 42.059 -0.206 0.000 0.913 283 L HN 0.276 nan 8.230 nan 0.000 0.440 284 E N -0.433 119.764 120.200 -0.006 0.000 2.360 284 E HA -0.219 4.131 4.350 -0.000 0.000 0.238 284 E C 0.293 176.912 176.600 0.032 0.000 1.186 284 E CA 0.050 56.469 56.400 0.032 0.000 0.719 284 E CB -1.059 28.689 29.700 0.080 0.000 1.236 284 E HN 0.518 nan 8.360 nan 0.000 0.386 285 A N 1.358 124.186 122.820 0.013 0.000 2.425 285 A HA 0.374 4.694 4.320 -0.000 0.000 0.242 285 A C -1.444 176.160 177.584 0.033 0.000 1.077 285 A CA -0.780 51.267 52.037 0.015 0.000 0.781 285 A CB 0.199 19.198 19.000 -0.003 0.000 1.020 285 A HN 0.101 nan 8.150 nan 0.000 0.494 286 P HA 0.115 nan 4.420 nan 0.000 0.274 286 P C -0.842 176.484 177.300 0.043 0.000 1.246 286 P CA -0.343 62.770 63.100 0.023 0.000 0.795 286 P CB 0.618 32.318 31.700 0.001 0.000 1.006 287 Q N 0.318 120.138 119.800 0.032 0.000 2.267 287 Q HA 0.458 4.798 4.340 -0.000 0.000 0.255 287 Q C -0.891 175.130 176.000 0.035 0.000 0.923 287 Q CA -0.439 55.387 55.803 0.039 0.000 0.925 287 Q CB 1.223 29.973 28.738 0.020 0.000 1.195 287 Q HN 0.243 nan 8.270 nan 0.000 0.417 288 V N 1.614 121.560 119.914 0.052 0.000 2.969 288 V HA 0.246 4.365 4.120 -0.000 0.000 0.304 288 V C -0.137 175.991 176.094 0.056 0.000 1.192 288 V CA -0.884 61.443 62.300 0.044 0.000 0.962 288 V CB 2.212 34.058 31.823 0.040 0.000 1.045 288 V HN 0.947 nan 8.190 nan 0.000 0.428 289 S N 2.686 118.414 115.700 0.045 0.000 2.634 289 S HA 0.753 5.223 4.470 -0.000 0.000 0.261 289 S C 0.332 174.968 174.600 0.061 0.000 1.271 289 S CA 0.090 58.322 58.200 0.053 0.000 0.985 289 S CB 1.197 64.423 63.200 0.043 0.000 0.968 289 S HN 1.670 nan 8.310 nan 0.000 0.568 290 A N 0.964 123.823 122.820 0.066 0.000 2.407 290 A HA 0.498 4.818 4.320 -0.000 0.000 0.248 290 A C 0.594 178.204 177.584 0.043 0.000 1.082 290 A CA -0.472 51.598 52.037 0.056 0.000 0.785 290 A CB -0.511 18.519 19.000 0.051 0.000 1.020 290 A HN 0.810 nan 8.150 nan 0.000 0.489 291 T N 2.381 116.956 114.554 0.036 0.000 2.834 291 T HA 0.414 4.764 4.350 -0.000 0.000 0.298 291 T C 0.945 175.664 174.700 0.031 0.000 0.966 291 T CA 0.617 62.736 62.100 0.032 0.000 1.141 291 T CB 0.154 69.039 68.868 0.028 0.000 0.905 291 T HN 0.931 nan 8.240 nan 0.000 0.535 292 T N -0.080 114.495 114.554 0.035 0.000 2.897 292 T HA 0.367 4.717 4.350 -0.000 0.000 0.278 292 T C 1.625 176.346 174.700 0.035 0.000 0.981 292 T CA -0.937 61.184 62.100 0.033 0.000 0.973 292 T CB 0.716 69.604 68.868 0.033 0.000 1.092 292 T HN 0.159 nan 8.240 nan 0.000 0.543 293 V N 1.095 121.029 119.914 0.033 0.000 2.343 293 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 293 V C 3.026 179.145 176.094 0.041 0.000 1.051 293 V CA 2.227 64.547 62.300 0.034 0.000 1.036 293 V CB -1.244 30.596 31.823 0.029 0.000 0.654 293 V HN 0.998 nan 8.190 nan 0.000 0.451 294 S N -0.456 115.268 115.700 0.039 0.000 2.399 294 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 294 S C 1.903 176.549 174.600 0.076 0.000 1.022 294 S CA 1.446 59.674 58.200 0.046 0.000 0.983 294 S CB -0.271 62.944 63.200 0.025 0.000 0.803 294 S HN 0.711 nan 8.310 nan 0.000 0.480 295 E N 1.010 121.254 120.200 0.073 0.000 2.106 295 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 295 E C 1.965 178.623 176.600 0.096 0.000 0.984 295 E CA 0.831 57.294 56.400 0.104 0.000 0.806 295 E CB -0.062 29.682 29.700 0.072 0.000 0.750 295 E HN 0.443 nan 8.360 nan 0.000 0.458 296 K N 0.587 121.026 120.400 0.065 0.000 2.155 296 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 296 K C 2.077 178.711 176.600 0.057 0.000 1.052 296 K CA 1.008 57.324 56.287 0.049 0.000 0.948 296 K CB 0.086 32.611 32.500 0.043 0.000 0.728 296 K HN -0.045 nan 8.250 nan 0.000 0.448 297 E N 0.703 120.948 120.200 0.074 0.000 2.072 297 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 297 E C 1.908 178.575 176.600 0.112 0.000 0.982 297 E CA 1.404 57.850 56.400 0.077 0.000 0.803 297 E CB -0.110 29.631 29.700 0.068 0.000 0.755 297 E HN 0.313 nan 8.360 nan 0.000 0.453 298 H N -0.093 118.988 119.070 0.018 0.000 2.357 298 H HA 0.119 4.675 4.556 -0.000 0.000 0.301 298 H C 1.701 177.041 175.328 0.019 0.000 1.082 298 H CA 2.171 58.229 56.048 0.016 0.000 1.342 298 H CB -0.544 29.225 29.762 0.011 0.000 1.389 298 H HN 0.208 nan 8.280 nan 0.000 0.511 299 A N -0.739 122.021 122.820 -0.099 0.000 2.015 299 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 299 A C 2.439 179.985 177.584 -0.063 0.000 1.163 299 A CA 1.766 53.708 52.037 -0.158 0.000 0.646 299 A CB -0.803 18.148 19.000 -0.082 0.000 0.806 299 A HN 0.554 nan 8.150 nan 0.000 0.448 300 T N -0.501 114.050 114.554 -0.004 0.000 2.904 300 T HA -0.061 4.288 4.350 -0.000 0.000 0.267 300 T C 2.077 176.790 174.700 0.023 0.000 1.059 300 T CA 0.977 63.092 62.100 0.025 0.000 1.137 300 T CB -0.148 68.744 68.868 0.039 0.000 0.879 300 T HN 0.344 nan 8.240 nan 0.000 0.467 301 R N 1.013 121.524 120.500 0.019 0.000 2.090 301 R HA 0.171 4.511 4.340 -0.000 0.000 0.228 301 R C 2.416 178.721 176.300 0.008 0.000 1.110 301 R CA 0.688 56.805 56.100 0.028 0.000 0.973 301 R CB -1.010 29.326 30.300 0.060 0.000 0.869 301 R HN 0.404 nan 8.270 nan 0.000 0.440 302 L N 0.647 121.848 121.223 -0.037 0.000 2.127 302 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 302 L C 2.435 179.305 176.870 0.001 0.000 1.089 302 L CA 1.098 55.912 54.840 -0.044 0.000 0.757 302 L CB -0.477 41.507 42.059 -0.124 0.000 0.899 302 L HN 0.131 nan 8.230 nan 0.000 0.434 303 L N -0.562 120.673 121.223 0.021 0.000 2.056 303 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 303 L C 2.497 179.392 176.870 0.041 0.000 1.078 303 L CA 1.277 56.153 54.840 0.059 0.000 0.749 303 L CB -0.394 41.722 42.059 0.094 0.000 0.901 303 L HN 0.269 nan 8.230 nan 0.000 0.433 304 E N -0.319 119.899 120.200 0.031 0.000 2.077 304 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 304 E C 2.231 178.840 176.600 0.016 0.000 0.989 304 E CA 0.967 57.380 56.400 0.023 0.000 0.800 304 E CB -0.054 29.660 29.700 0.023 0.000 0.746 304 E HN 0.499 nan 8.360 nan 0.000 0.452 305 Q N 0.082 119.892 119.800 0.016 0.000 2.124 305 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 305 Q C 2.179 178.183 176.000 0.006 0.000 0.977 305 Q CA 1.290 57.101 55.803 0.013 0.000 0.850 305 Q CB -0.125 28.623 28.738 0.016 0.000 0.901 305 Q HN 0.251 nan 8.270 nan 0.000 0.429 306 A N -0.183 122.640 122.820 0.006 0.000 2.119 306 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 306 A C 1.568 179.142 177.584 -0.015 0.000 1.153 306 A CA 1.168 53.200 52.037 -0.007 0.000 0.692 306 A CB -0.196 18.798 19.000 -0.010 0.000 0.799 306 A HN 0.501 nan 8.150 nan 0.000 0.458 307 G N -2.114 106.683 108.800 -0.005 0.000 2.148 307 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.203 307 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.203 307 G C 0.757 175.655 174.900 -0.003 0.000 0.993 307 G CA 0.417 45.512 45.100 -0.009 0.000 0.661 307 G HN 0.318 nan 8.290 nan 0.000 0.518 308 M N -0.423 119.185 119.600 0.013 0.000 2.394 308 M HA 0.229 4.709 4.480 -0.000 0.000 0.266 308 M C 1.600 177.913 176.300 0.022 0.000 1.098 308 M CA 0.883 56.200 55.300 0.028 0.000 1.149 308 M CB 0.113 32.752 32.600 0.065 0.000 1.369 308 M HN 0.233 nan 8.290 nan 0.000 0.450 309 K N 0.000 120.415 120.400 0.025 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.300 56.287 0.021 0.000 0.838 309 K CB 0.000 32.519 32.500 0.031 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543