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 1k23_1_C DATA FIRST_RESID 2 DATA SEQUENCE EKILIFGHQN PDTDTICSAI AYADLKNKLG FNAEPVRLGQ VNGETQYALD DATA SEQUENCE YFKQESPRLV ETAANEVNGV ILVDHNERQQ SIKDIEEVQV LEVIDHHRIA DATA SEQUENCE NFETAEPLYY RAEPVGCTAT ILNKXYKENN VKIEKEIAGL XLSAIISDSL DATA SEQUENCE LFKSPTCTDQ DVAAAKELAE IAGVDAEEYG LNXLKAGADL SKKTVEELIS DATA SEQUENCE LDAKEFTLGS KKVEIAQVNT VDIEDVKKRQ AELEAVISKV VAEKNLDLFL DATA SEQUENCE LVITDILEND SLALAIGNEA AKVEKAFNVT LENNTALLKG VVSRKKQVVP DATA SEQUENCE VLTDAXA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.631 176.600 0.052 0.000 1.382 2 E CA 0.000 56.424 56.400 0.040 0.000 0.976 2 E CB 0.000 29.728 29.700 0.046 0.000 0.812 3 K N 3.652 124.077 120.400 0.043 0.000 2.218 3 K HA 0.457 4.777 4.320 0.000 0.000 0.276 3 K C -0.402 176.226 176.600 0.048 0.000 1.022 3 K CA -0.186 56.128 56.287 0.045 0.000 0.946 3 K CB 0.562 33.085 32.500 0.038 0.000 1.000 3 K HN 0.363 nan 8.250 nan 0.000 0.468 4 I N 3.550 124.145 120.570 0.042 0.000 2.740 4 I HA 0.294 4.464 4.170 0.000 0.000 0.303 4 I C -1.050 175.093 176.117 0.043 0.000 1.044 4 I CA -1.326 59.992 61.300 0.030 0.000 1.064 4 I CB 1.736 39.726 38.000 -0.017 0.000 1.249 4 I HN 0.395 nan 8.210 nan 0.000 0.433 5 L N 5.532 126.800 121.223 0.074 0.000 2.341 5 L HA 0.567 4.907 4.340 0.000 0.000 0.278 5 L C -0.607 176.321 176.870 0.097 0.000 1.005 5 L CA -0.246 54.681 54.840 0.145 0.000 0.818 5 L CB 1.541 43.757 42.059 0.262 0.000 1.259 5 L HN 0.342 nan 8.230 nan 0.000 0.418 6 I N 5.091 125.713 120.570 0.087 0.000 2.404 6 I HA 0.558 4.728 4.170 0.000 0.000 0.293 6 I C -0.938 175.241 176.117 0.103 0.000 0.992 6 I CA -0.626 60.656 61.300 -0.029 0.000 1.149 6 I CB 1.257 39.249 38.000 -0.013 0.000 1.315 6 I HN 0.512 nan 8.210 nan 0.000 0.446 7 F N 3.306 123.301 119.950 0.076 0.000 2.713 7 F HA 0.859 5.386 4.527 0.000 0.000 0.311 7 F C -0.113 175.753 175.800 0.110 0.000 1.141 7 F CA -0.892 57.147 58.000 0.065 0.000 0.939 7 F CB 0.591 39.619 39.000 0.047 0.000 1.325 7 F HN 0.427 nan 8.300 nan 0.000 0.453 8 G N -0.596 108.362 108.800 0.263 0.000 2.702 8 G HA2 0.523 4.483 3.960 0.000 0.000 0.254 8 G HA3 0.523 4.483 3.960 0.000 0.000 0.254 8 G C -0.954 173.814 174.900 -0.220 0.000 1.380 8 G CA -0.389 44.755 45.100 0.072 0.000 1.042 8 G HN 1.104 nan 8.290 nan 0.000 0.557 9 H N -1.378 117.418 119.070 -0.456 0.000 2.430 9 H HA 0.473 5.029 4.556 0.000 0.000 0.359 9 H C 0.440 175.635 175.328 -0.222 0.000 1.672 9 H CA -0.413 55.274 56.048 -0.601 0.000 1.445 9 H CB 0.064 29.545 29.762 -0.468 0.000 1.642 9 H HN 0.420 nan 8.280 nan 0.000 0.593 10 Q N -0.366 119.482 119.800 0.079 0.000 2.316 10 Q HA 0.136 4.476 4.340 0.000 0.000 0.215 10 Q C -0.133 175.970 176.000 0.173 0.000 1.020 10 Q CA -0.679 55.162 55.803 0.063 0.000 0.970 10 Q CB 0.369 29.118 28.738 0.018 0.000 1.187 10 Q HN 0.663 nan 8.270 nan 0.000 0.546 11 N N 0.790 119.540 118.700 0.083 0.000 2.669 11 N HA -0.118 4.622 4.740 0.000 0.000 0.266 11 N C -2.484 173.123 175.510 0.161 0.000 1.024 11 N CA 0.365 53.468 53.050 0.089 0.000 0.766 11 N CB -1.302 37.222 38.487 0.062 0.000 0.898 11 N HN 0.449 nan 8.380 nan 0.000 0.548 12 P HA -0.017 nan 4.420 nan 0.000 0.260 12 P C -0.072 177.256 177.300 0.047 0.000 1.185 12 P CA 0.440 63.530 63.100 -0.016 0.000 0.763 12 P CB 0.489 32.159 31.700 -0.050 0.000 0.776 13 D N 1.403 121.844 120.400 0.068 0.000 2.387 13 D HA 0.139 4.779 4.640 0.000 0.000 0.255 13 D C 1.011 177.343 176.300 0.054 0.000 1.081 13 D CA -0.703 53.360 54.000 0.104 0.000 0.994 13 D CB -0.431 40.486 40.800 0.194 0.000 1.127 13 D HN 0.128 nan 8.370 nan 0.000 0.513 14 T N -0.725 113.869 114.554 0.067 0.000 2.897 14 T HA -0.153 4.197 4.350 0.000 0.000 0.271 14 T C 1.009 175.743 174.700 0.056 0.000 1.084 14 T CA 1.419 63.557 62.100 0.063 0.000 1.123 14 T CB -0.220 68.691 68.868 0.072 0.000 0.865 14 T HN 0.468 nan 8.240 nan 0.000 0.496 15 D N 0.794 121.235 120.400 0.069 0.000 2.103 15 D HA -0.046 4.594 4.640 0.000 0.000 0.199 15 D C 2.292 178.617 176.300 0.042 0.000 0.978 15 D CA 1.026 55.070 54.000 0.074 0.000 0.829 15 D CB -0.372 40.514 40.800 0.144 0.000 0.981 15 D HN 0.178 nan 8.370 nan 0.000 0.464 16 T N 0.571 115.112 114.554 -0.021 0.000 2.803 16 T HA -0.084 4.266 4.350 0.000 0.000 0.269 16 T C 1.783 176.457 174.700 -0.043 0.000 1.052 16 T CA 0.548 62.575 62.100 -0.121 0.000 1.136 16 T CB 0.082 68.659 68.868 -0.486 0.000 0.864 16 T HN 0.129 nan 8.240 nan 0.000 0.467 17 I N 0.385 120.947 120.570 -0.013 0.000 2.270 17 I HA -0.036 4.134 4.170 0.000 0.000 0.239 17 I C 2.688 178.829 176.117 0.040 0.000 1.080 17 I CA 0.741 62.053 61.300 0.020 0.000 1.383 17 I CB -1.405 36.613 38.000 0.030 0.000 1.097 17 I HN 0.307 nan 8.210 nan 0.000 0.420 18 C N 0.570 119.896 119.300 0.042 0.000 2.429 18 C HA -0.101 4.359 4.460 0.000 0.000 0.277 18 C C 3.150 178.169 174.990 0.049 0.000 1.262 18 C CA 0.986 60.029 59.018 0.041 0.000 1.733 18 C CB -0.985 26.774 27.740 0.031 0.000 2.010 18 C HN 0.486 nan 8.230 nan 0.000 0.483 19 S N 0.812 116.541 115.700 0.049 0.000 2.399 19 S HA -0.079 4.391 4.470 0.000 0.000 0.231 19 S C 2.119 176.774 174.600 0.091 0.000 1.022 19 S CA 1.209 59.446 58.200 0.061 0.000 0.983 19 S CB -0.355 62.870 63.200 0.041 0.000 0.803 19 S HN 0.714 nan 8.310 nan 0.000 0.480 20 A N 1.445 124.313 122.820 0.080 0.000 1.898 20 A HA 0.008 4.328 4.320 0.000 0.000 0.216 20 A C 2.026 179.668 177.584 0.096 0.000 1.181 20 A CA 1.019 53.113 52.037 0.095 0.000 0.620 20 A CB -0.588 18.467 19.000 0.092 0.000 0.819 20 A HN 0.484 nan 8.150 nan 0.000 0.442 21 I N -0.308 120.311 120.570 0.081 0.000 2.252 21 I HA -0.253 3.917 4.170 0.000 0.000 0.245 21 I C 2.994 179.166 176.117 0.092 0.000 1.102 21 I CA 0.968 62.311 61.300 0.073 0.000 1.385 21 I CB -0.394 37.641 38.000 0.059 0.000 1.064 21 I HN 0.362 nan 8.210 nan 0.000 0.414 22 A N 0.377 123.266 122.820 0.116 0.000 1.865 22 A HA -0.295 4.025 4.320 0.000 0.000 0.217 22 A C 2.320 180.053 177.584 0.248 0.000 1.191 22 A CA 1.701 53.849 52.037 0.184 0.000 0.623 22 A CB -1.157 17.952 19.000 0.181 0.000 0.826 22 A HN 0.475 nan 8.150 nan 0.000 0.444 23 Y N 0.644 120.963 120.300 0.032 0.000 2.352 23 Y HA -0.001 4.549 4.550 0.000 0.000 0.292 23 Y C 2.628 178.485 175.900 -0.073 0.000 1.136 23 Y CA 0.469 58.536 58.100 -0.056 0.000 1.227 23 Y CB -0.654 37.759 38.460 -0.077 0.000 0.991 23 Y HN 0.320 nan 8.280 nan 0.000 0.545 24 A N -0.428 122.372 122.820 -0.034 0.000 1.930 24 A HA -0.181 4.139 4.320 0.000 0.000 0.217 24 A C 2.015 179.547 177.584 -0.086 0.000 1.175 24 A CA 1.778 53.747 52.037 -0.113 0.000 0.627 24 A CB -0.889 18.098 19.000 -0.022 0.000 0.815 24 A HN 0.494 nan 8.150 nan 0.000 0.443 25 D N -0.215 120.188 120.400 0.005 0.000 2.084 25 D HA -0.167 4.473 4.640 0.000 0.000 0.194 25 D C 1.861 178.160 176.300 -0.002 0.000 0.990 25 D CA 1.346 55.374 54.000 0.047 0.000 0.826 25 D CB -0.264 40.621 40.800 0.142 0.000 0.971 25 D HN 0.299 nan 8.370 nan 0.000 0.453 26 L N -0.026 121.152 121.223 -0.074 0.000 2.013 26 L HA -0.219 4.121 4.340 0.000 0.000 0.212 26 L C 2.301 179.023 176.870 -0.247 0.000 1.073 26 L CA 1.477 56.139 54.840 -0.296 0.000 0.753 26 L CB -0.332 41.387 42.059 -0.567 0.000 0.890 26 L HN 0.102 nan 8.230 nan 0.000 0.432 27 K N 0.002 120.179 120.400 -0.372 0.000 2.032 27 K HA -0.161 4.159 4.320 0.000 0.000 0.209 27 K C 1.804 178.398 176.600 -0.010 0.000 1.048 27 K CA 1.389 57.475 56.287 -0.335 0.000 0.927 27 K CB -0.552 31.603 32.500 -0.574 0.000 0.712 27 K HN 0.468 nan 8.250 nan 0.000 0.441 28 N N 0.993 119.676 118.700 -0.028 0.000 2.120 28 N HA -0.118 4.622 4.740 0.000 0.000 0.188 28 N C 1.488 177.016 175.510 0.030 0.000 1.024 28 N CA 0.869 53.937 53.050 0.030 0.000 0.852 28 N CB -0.068 38.426 38.487 0.012 0.000 1.003 28 N HN 0.125 nan 8.380 nan 0.000 0.424 29 K N 0.932 121.343 120.400 0.018 0.000 2.360 29 K HA 0.020 4.340 4.320 0.000 0.000 0.201 29 K C 1.435 178.047 176.600 0.020 0.000 1.046 29 K CA 0.368 56.669 56.287 0.023 0.000 0.945 29 K CB -0.091 32.435 32.500 0.043 0.000 0.750 29 K HN 0.301 nan 8.250 nan 0.000 0.464 30 L N -0.107 121.145 121.223 0.048 0.000 2.653 30 L HA 0.139 4.479 4.340 0.000 0.000 0.231 30 L C 0.791 177.654 176.870 -0.011 0.000 1.153 30 L CA 0.133 55.016 54.840 0.072 0.000 0.933 30 L CB 0.053 42.207 42.059 0.159 0.000 1.175 30 L HN 0.310 nan 8.230 nan 0.000 0.473 31 G N -0.603 108.164 108.800 -0.056 0.000 2.131 31 G HA2 -0.272 3.688 3.960 0.000 0.000 0.223 31 G HA3 -0.272 3.688 3.960 0.000 0.000 0.223 31 G C -0.010 174.665 174.900 -0.376 0.000 0.990 31 G CA -0.375 44.591 45.100 -0.224 0.000 0.671 31 G HN 0.170 nan 8.290 nan 0.000 0.521 32 F N -0.231 119.668 119.950 -0.085 0.000 2.461 32 F HA 0.703 5.230 4.527 0.000 0.000 0.337 32 F C 0.703 176.460 175.800 -0.071 0.000 1.079 32 F CA -1.248 56.701 58.000 -0.085 0.000 1.032 32 F CB 1.026 39.954 39.000 -0.121 0.000 1.327 32 F HN -0.020 nan 8.300 nan 0.000 0.491 33 N N 0.688 119.485 118.700 0.161 0.000 2.898 33 N HA 0.546 5.286 4.740 0.000 0.000 0.245 33 N C -1.543 174.000 175.510 0.056 0.000 1.185 33 N CA -0.075 53.018 53.050 0.071 0.000 0.879 33 N CB 0.483 38.997 38.487 0.045 0.000 1.157 33 N HN 0.700 nan 8.380 nan 0.000 0.503 34 A N 1.455 124.292 122.820 0.028 0.000 2.356 34 A HA 0.710 5.030 4.320 0.000 0.000 0.323 34 A C -0.712 176.874 177.584 0.003 0.000 1.119 34 A CA -0.668 51.363 52.037 -0.009 0.000 0.790 34 A CB 1.235 20.183 19.000 -0.087 0.000 1.273 34 A HN 0.532 nan 8.150 nan 0.000 0.452 35 E N 1.430 121.640 120.200 0.018 0.000 2.275 35 E HA 0.498 4.848 4.350 0.000 0.000 0.270 35 E C -2.920 173.713 176.600 0.056 0.000 0.882 35 E CA -2.108 54.314 56.400 0.035 0.000 0.758 35 E CB 2.400 32.126 29.700 0.043 0.000 1.195 35 E HN 0.359 nan 8.360 nan 0.000 0.419 36 P HA 0.177 nan 4.420 nan 0.000 0.276 36 P C -1.139 176.219 177.300 0.096 0.000 1.230 36 P CA -0.311 62.837 63.100 0.079 0.000 0.776 36 P CB 1.073 32.811 31.700 0.064 0.000 0.888 37 V N 3.544 123.543 119.914 0.142 0.000 3.049 37 V HA 0.570 4.690 4.120 0.000 0.000 0.309 37 V C -0.113 176.050 176.094 0.117 0.000 1.148 37 V CA -0.805 61.566 62.300 0.119 0.000 0.990 37 V CB 2.614 34.517 31.823 0.133 0.000 1.039 37 V HN 0.564 nan 8.190 nan 0.000 0.430 38 R N 2.978 123.502 120.500 0.039 0.000 2.778 38 R HA 0.735 5.075 4.340 0.000 0.000 0.277 38 R C -0.765 175.501 176.300 -0.056 0.000 0.977 38 R CA -0.823 55.282 56.100 0.009 0.000 0.950 38 R CB 1.640 31.945 30.300 0.007 0.000 1.165 38 R HN 0.567 nan 8.270 nan 0.000 0.474 39 L N 0.420 121.598 121.223 -0.074 0.000 2.693 39 L HA 0.418 4.758 4.340 0.000 0.000 0.235 39 L C 0.586 177.419 176.870 -0.060 0.000 1.127 39 L CA 0.116 54.891 54.840 -0.109 0.000 0.914 39 L CB 0.786 42.760 42.059 -0.143 0.000 1.193 39 L HN 0.991 nan 8.230 nan 0.000 0.502 40 G N -1.020 107.759 108.800 -0.035 0.000 2.650 40 G HA2 0.434 4.394 3.960 0.000 0.000 0.310 40 G HA3 0.434 4.394 3.960 0.000 0.000 0.310 40 G C -1.648 173.249 174.900 -0.005 0.000 1.270 40 G CA -0.486 44.604 45.100 -0.016 0.000 0.810 40 G HN -0.134 nan 8.290 nan 0.000 0.493 41 Q N -0.359 119.444 119.800 0.004 0.000 2.327 41 Q HA 0.507 4.847 4.340 0.000 0.000 0.254 41 Q C 0.079 176.090 176.000 0.019 0.000 0.952 41 Q CA -0.306 55.504 55.803 0.011 0.000 0.884 41 Q CB 1.783 30.529 28.738 0.013 0.000 1.224 41 Q HN 0.315 nan 8.270 nan 0.000 0.422 42 V N 3.493 123.421 119.914 0.024 0.000 2.408 42 V HA 0.153 4.273 4.120 0.000 0.000 0.267 42 V C 0.169 176.287 176.094 0.039 0.000 1.047 42 V CA -0.880 61.440 62.300 0.033 0.000 0.937 42 V CB 0.038 31.884 31.823 0.039 0.000 0.999 42 V HN 0.850 nan 8.190 nan 0.000 0.472 43 N N 4.270 122.995 118.700 0.042 0.000 2.317 43 N HA 0.225 4.965 4.740 0.000 0.000 0.245 43 N C 1.431 176.973 175.510 0.052 0.000 1.294 43 N CA 0.195 53.270 53.050 0.042 0.000 0.924 43 N CB 0.506 39.016 38.487 0.039 0.000 1.186 43 N HN 0.453 nan 8.380 nan 0.000 0.495 44 G N -0.799 108.029 108.800 0.047 0.000 2.442 44 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 44 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 44 G C 1.121 176.068 174.900 0.079 0.000 1.141 44 G CA 0.851 45.987 45.100 0.059 0.000 0.763 44 G HN 0.817 nan 8.290 nan 0.000 0.554 45 E N -0.071 120.161 120.200 0.054 0.000 2.031 45 E HA -0.148 4.202 4.350 0.000 0.000 0.193 45 E C 2.606 179.276 176.600 0.117 0.000 0.994 45 E CA 1.638 58.069 56.400 0.053 0.000 0.800 45 E CB -0.187 29.526 29.700 0.021 0.000 0.752 45 E HN 0.383 nan 8.360 nan 0.000 0.447 46 T N 1.404 116.019 114.554 0.101 0.000 2.720 46 T HA -0.181 4.169 4.350 0.000 0.000 0.268 46 T C 1.833 176.620 174.700 0.145 0.000 1.037 46 T CA 1.144 63.314 62.100 0.117 0.000 1.144 46 T CB -0.210 68.708 68.868 0.083 0.000 0.864 46 T HN 0.152 nan 8.240 nan 0.000 0.444 47 Q N 0.265 120.142 119.800 0.129 0.000 2.014 47 Q HA -0.162 4.178 4.340 0.000 0.000 0.207 47 Q C 2.056 178.155 176.000 0.165 0.000 0.993 47 Q CA 1.834 57.713 55.803 0.126 0.000 0.850 47 Q CB -0.875 27.926 28.738 0.105 0.000 0.916 47 Q HN 0.690 nan 8.270 nan 0.000 0.417 48 Y N 0.837 121.186 120.300 0.082 0.000 2.132 48 Y HA -0.343 4.207 4.550 0.000 0.000 0.280 48 Y C 2.182 178.208 175.900 0.210 0.000 1.193 48 Y CA 2.263 60.426 58.100 0.104 0.000 1.157 48 Y CB -0.405 38.074 38.460 0.031 0.000 0.966 48 Y HN 0.169 nan 8.280 nan 0.000 0.511 49 A N -0.053 122.973 122.820 0.343 0.000 1.898 49 A HA -0.118 4.202 4.320 0.000 0.000 0.216 49 A C 2.302 180.102 177.584 0.360 0.000 1.181 49 A CA 1.633 53.938 52.037 0.446 0.000 0.620 49 A CB -1.048 18.208 19.000 0.426 0.000 0.819 49 A HN 0.552 nan 8.150 nan 0.000 0.442 50 L N -0.389 120.968 121.223 0.222 0.000 2.017 50 L HA -0.206 4.134 4.340 0.000 0.000 0.208 50 L C 2.177 179.127 176.870 0.133 0.000 1.073 50 L CA 1.631 56.572 54.840 0.168 0.000 0.745 50 L CB -0.684 41.442 42.059 0.112 0.000 0.894 50 L HN 0.394 nan 8.230 nan 0.000 0.432 51 D N -0.883 119.558 120.400 0.069 0.000 2.097 51 D HA -0.229 4.411 4.640 0.000 0.000 0.197 51 D C 1.975 178.231 176.300 -0.072 0.000 0.984 51 D CA 1.315 55.308 54.000 -0.011 0.000 0.826 51 D CB -0.251 40.520 40.800 -0.047 0.000 0.973 51 D HN 0.295 nan 8.370 nan 0.000 0.460 52 Y N 0.466 120.608 120.300 -0.264 0.000 2.151 52 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 52 Y C 1.427 177.060 175.900 -0.445 0.000 1.166 52 Y CA 1.557 59.401 58.100 -0.427 0.000 1.163 52 Y CB -0.240 37.895 38.460 -0.542 0.000 0.974 52 Y HN -0.140 nan 8.280 nan 0.000 0.511 53 F N 0.840 120.873 119.950 0.139 0.000 2.660 53 F HA 0.227 4.754 4.527 0.000 0.000 0.297 53 F C 0.330 176.130 175.800 0.000 0.000 1.132 53 F CA -0.345 57.697 58.000 0.070 0.000 1.372 53 F CB -0.322 38.729 39.000 0.084 0.000 1.003 53 F HN -0.215 nan 8.300 nan 0.000 0.524 54 K N 1.224 121.664 120.400 0.067 0.000 3.730 54 K HA -0.219 4.101 4.320 0.000 0.000 0.276 54 K C -0.612 176.030 176.600 0.070 0.000 0.904 54 K CA 0.236 56.543 56.287 0.034 0.000 0.741 54 K CB -1.073 31.426 32.500 -0.001 0.000 1.542 54 K HN 0.253 nan 8.250 nan 0.000 0.446 55 Q N 1.112 120.965 119.800 0.088 0.000 2.353 55 Q HA 0.241 4.581 4.340 0.000 0.000 0.268 55 Q C -0.430 175.606 176.000 0.060 0.000 1.045 55 Q CA -0.822 55.027 55.803 0.078 0.000 0.811 55 Q CB 2.086 30.883 28.738 0.098 0.000 1.305 55 Q HN 0.214 nan 8.270 nan 0.000 0.447 56 E N 0.736 120.964 120.200 0.046 0.000 2.392 56 E HA 0.063 4.413 4.350 0.000 0.000 0.264 56 E C -0.559 176.067 176.600 0.043 0.000 1.024 56 E CA 0.264 56.687 56.400 0.038 0.000 0.903 56 E CB 0.763 30.481 29.700 0.031 0.000 0.963 56 E HN 0.429 nan 8.360 nan 0.000 0.432 57 S N 5.748 121.471 115.700 0.039 0.000 2.465 57 S HA 0.196 4.666 4.470 0.000 0.000 0.280 57 S C -2.120 172.501 174.600 0.036 0.000 1.232 57 S CA -1.438 56.785 58.200 0.040 0.000 1.066 57 S CB 0.116 63.337 63.200 0.035 0.000 0.929 57 S HN 0.376 nan 8.310 nan 0.000 0.494 58 P HA -0.045 nan 4.420 nan 0.000 0.264 58 P C -0.227 177.091 177.300 0.031 0.000 1.179 58 P CA -0.107 63.017 63.100 0.040 0.000 0.763 58 P CB 0.336 32.066 31.700 0.050 0.000 0.806 59 R N 1.894 122.411 120.500 0.029 0.000 2.538 59 R HA 0.040 4.380 4.340 0.000 0.000 0.282 59 R C 0.190 176.494 176.300 0.007 0.000 1.009 59 R CA -0.395 55.715 56.100 0.018 0.000 1.063 59 R CB -0.104 30.207 30.300 0.019 0.000 0.945 59 R HN 0.394 nan 8.270 nan 0.000 0.414 60 L N 5.154 126.376 121.223 -0.003 0.000 2.380 60 L HA 0.267 4.607 4.340 0.000 0.000 0.273 60 L C -0.887 175.963 176.870 -0.033 0.000 1.138 60 L CA 0.323 55.152 54.840 -0.019 0.000 0.832 60 L CB 1.402 43.452 42.059 -0.016 0.000 1.124 60 L HN 0.352 nan 8.230 nan 0.000 0.454 61 V N 5.013 124.888 119.914 -0.064 0.000 2.925 61 V HA 0.375 4.495 4.120 0.000 0.000 0.311 61 V C 0.147 176.175 176.094 -0.111 0.000 1.104 61 V CA -0.424 61.824 62.300 -0.086 0.000 0.954 61 V CB 2.097 33.850 31.823 -0.116 0.000 1.022 61 V HN 0.930 nan 8.190 nan 0.000 0.427 62 E N 0.847 120.992 120.200 -0.091 0.000 2.399 62 E HA 0.189 4.539 4.350 0.000 0.000 0.205 62 E C 0.028 176.572 176.600 -0.093 0.000 0.906 62 E CA 0.558 56.908 56.400 -0.084 0.000 0.998 62 E CB 1.163 30.834 29.700 -0.049 0.000 1.002 62 E HN 0.866 nan 8.360 nan 0.000 0.501 63 T N -3.077 111.425 114.554 -0.086 0.000 2.843 63 T HA 0.677 5.027 4.350 0.000 0.000 0.302 63 T C 0.167 174.832 174.700 -0.059 0.000 1.232 63 T CA -0.466 61.594 62.100 -0.066 0.000 1.009 63 T CB 1.849 70.700 68.868 -0.028 0.000 1.254 63 T HN -0.080 nan 8.240 nan 0.000 0.504 64 A N 0.176 122.983 122.820 -0.021 0.000 2.066 64 A HA 0.748 5.068 4.320 0.000 0.000 0.198 64 A C 2.275 179.887 177.584 0.048 0.000 1.405 64 A CA 0.832 52.886 52.037 0.027 0.000 0.973 64 A CB -0.918 18.141 19.000 0.099 0.000 1.026 64 A HN 1.312 nan 8.150 nan 0.000 0.474 65 A N 2.191 125.038 122.820 0.045 0.000 1.958 65 A HA -0.302 4.018 4.320 0.000 0.000 0.221 65 A C 1.692 179.296 177.584 0.032 0.000 1.178 65 A CA 2.389 54.452 52.037 0.043 0.000 0.642 65 A CB -1.082 17.940 19.000 0.035 0.000 0.816 65 A HN 0.842 nan 8.150 nan 0.000 0.453 66 N N -0.708 118.006 118.700 0.023 0.000 2.396 66 N HA -0.092 4.648 4.740 0.000 0.000 0.180 66 N C 1.392 176.915 175.510 0.022 0.000 1.028 66 N CA 1.566 54.627 53.050 0.018 0.000 0.893 66 N CB -0.230 38.264 38.487 0.011 0.000 0.967 66 N HN 0.693 nan 8.380 nan 0.000 0.440 67 E N -0.378 119.839 120.200 0.028 0.000 2.206 67 E HA 0.104 4.454 4.350 0.000 0.000 0.195 67 E C 0.297 176.921 176.600 0.040 0.000 0.935 67 E CA 0.557 56.976 56.400 0.032 0.000 0.875 67 E CB 0.620 30.341 29.700 0.034 0.000 0.841 67 E HN 0.300 nan 8.360 nan 0.000 0.477 68 V N -2.129 117.816 119.914 0.052 0.000 3.156 68 V HA 0.369 4.489 4.120 0.000 0.000 0.311 68 V C -0.211 175.917 176.094 0.057 0.000 1.208 68 V CA -0.858 61.476 62.300 0.056 0.000 1.063 68 V CB 1.736 33.602 31.823 0.072 0.000 1.098 68 V HN -0.031 nan 8.190 nan 0.000 0.452 69 N N -0.248 118.484 118.700 0.054 0.000 2.332 69 N HA 0.417 5.157 4.740 0.000 0.000 0.190 69 N C 0.499 176.044 175.510 0.058 0.000 1.117 69 N CA 0.573 53.653 53.050 0.051 0.000 0.883 69 N CB 0.951 39.462 38.487 0.041 0.000 1.089 69 N HN 0.983 nan 8.380 nan 0.000 0.480 70 G N 0.990 109.826 108.800 0.059 0.000 2.591 70 G HA2 0.550 4.510 3.960 0.000 0.000 0.306 70 G HA3 0.550 4.510 3.960 0.000 0.000 0.306 70 G C -0.889 174.046 174.900 0.060 0.000 1.334 70 G CA -0.435 44.698 45.100 0.056 0.000 0.981 70 G HN -0.013 nan 8.290 nan 0.000 0.491 71 V N -0.560 119.385 119.914 0.051 0.000 3.074 71 V HA 0.805 4.925 4.120 0.000 0.000 0.314 71 V C -0.599 175.436 176.094 -0.099 0.000 1.117 71 V CA -1.316 60.990 62.300 0.011 0.000 1.014 71 V CB 1.989 33.872 31.823 0.101 0.000 1.057 71 V HN 0.664 nan 8.190 nan 0.000 0.438 72 I N 2.596 123.036 120.570 -0.217 0.000 2.436 72 I HA 0.465 4.635 4.170 0.000 0.000 0.289 72 I C -0.780 175.108 176.117 -0.381 0.000 1.010 72 I CA -0.575 60.600 61.300 -0.207 0.000 1.098 72 I CB 1.928 39.862 38.000 -0.111 0.000 1.266 72 I HN 0.484 nan 8.210 nan 0.000 0.434 73 L N 7.128 128.144 121.223 -0.344 0.000 2.295 73 L HA 0.615 4.955 4.340 0.000 0.000 0.285 73 L C -0.344 176.353 176.870 -0.289 0.000 1.035 73 L CA -0.925 53.664 54.840 -0.418 0.000 0.806 73 L CB 1.591 43.320 42.059 -0.549 0.000 1.214 73 L HN 0.351 nan 8.230 nan 0.000 0.426 74 V N -1.293 118.547 119.914 -0.124 0.000 2.680 74 V HA 0.528 4.648 4.120 0.000 0.000 0.309 74 V C -0.055 176.119 176.094 0.133 0.000 1.052 74 V CA -0.592 61.682 62.300 -0.043 0.000 0.908 74 V CB 1.582 33.402 31.823 -0.004 0.000 1.001 74 V HN 0.873 nan 8.190 nan 0.000 0.431 75 D N 1.357 121.838 120.400 0.135 0.000 3.041 75 D HA -0.185 4.455 4.640 0.000 0.000 0.220 75 D C -0.072 176.413 176.300 0.308 0.000 1.157 75 D CA 2.107 56.287 54.000 0.300 0.000 0.876 75 D CB -1.212 39.764 40.800 0.293 0.000 1.107 75 D HN 1.683 nan 8.370 nan 0.000 0.422 76 H N -2.889 116.165 119.070 -0.028 0.000 2.901 76 H HA 0.336 4.892 4.556 0.000 0.000 0.267 76 H C -0.030 175.211 175.328 -0.145 0.000 1.434 76 H CA -0.047 55.936 56.048 -0.107 0.000 1.215 76 H CB -0.111 29.650 29.762 -0.002 0.000 1.825 76 H HN 0.085 nan 8.280 nan 0.000 0.470 77 N N -0.744 117.796 118.700 -0.267 0.000 1.963 77 N HA 0.034 4.774 4.740 0.000 0.000 0.244 77 N C -0.992 174.526 175.510 0.013 0.000 1.288 77 N CA -0.212 52.612 53.050 -0.376 0.000 0.800 77 N CB 0.687 38.843 38.487 -0.551 0.000 1.293 77 N HN 0.509 nan 8.380 nan 0.000 0.483 78 E N 1.368 121.627 120.200 0.098 0.000 2.376 78 E HA 0.126 4.476 4.350 0.000 0.000 0.266 78 E C 0.330 177.054 176.600 0.208 0.000 1.009 78 E CA -0.235 56.262 56.400 0.162 0.000 0.902 78 E CB 1.194 30.946 29.700 0.087 0.000 0.972 78 E HN 0.250 nan 8.360 nan 0.000 0.439 79 R N 2.630 123.253 120.500 0.205 0.000 2.136 79 R HA -0.309 4.031 4.340 0.000 0.000 0.242 79 R C 2.129 178.516 176.300 0.145 0.000 1.131 79 R CA 2.265 58.474 56.100 0.181 0.000 0.937 79 R CB -0.399 29.977 30.300 0.127 0.000 0.863 79 R HN 0.551 nan 8.270 nan 0.000 0.435 80 Q N 0.813 120.673 119.800 0.099 0.000 2.197 80 Q HA -0.219 4.121 4.340 0.000 0.000 0.207 80 Q C 1.754 177.791 176.000 0.061 0.000 0.984 80 Q CA 1.669 57.511 55.803 0.065 0.000 0.869 80 Q CB -0.275 28.485 28.738 0.038 0.000 0.906 80 Q HN 0.497 nan 8.270 nan 0.000 0.426 81 Q N -0.068 119.782 119.800 0.083 0.000 2.389 81 Q HA 0.131 4.471 4.340 0.000 0.000 0.204 81 Q C 0.680 176.715 176.000 0.059 0.000 0.944 81 Q CA 0.235 56.066 55.803 0.046 0.000 0.908 81 Q CB 0.367 29.121 28.738 0.027 0.000 1.002 81 Q HN 0.237 nan 8.270 nan 0.000 0.493 82 S N -0.255 115.569 115.700 0.207 0.000 2.646 82 S HA 0.286 4.756 4.470 0.000 0.000 0.273 82 S C 0.222 174.923 174.600 0.169 0.000 1.168 82 S CA -0.738 57.651 58.200 0.314 0.000 1.013 82 S CB 0.318 63.816 63.200 0.496 0.000 1.098 82 S HN 0.267 nan 8.310 nan 0.000 0.544 83 I N 1.520 122.203 120.570 0.190 0.000 2.993 83 I HA 0.060 4.230 4.170 0.000 0.000 0.286 83 I C 1.613 177.747 176.117 0.029 0.000 1.215 83 I CA 0.155 61.445 61.300 -0.016 0.000 1.393 83 I CB 0.530 38.414 38.000 -0.194 0.000 1.371 83 I HN 0.808 nan 8.210 nan 0.000 0.602 84 K N 3.118 123.508 120.400 -0.018 0.000 1.991 84 K HA -0.208 4.112 4.320 0.000 0.000 0.212 84 K C 0.857 177.471 176.600 0.024 0.000 1.049 84 K CA 2.153 58.442 56.287 0.003 0.000 0.932 84 K CB -0.155 32.336 32.500 -0.016 0.000 0.717 84 K HN 0.820 nan 8.250 nan 0.000 0.441 85 D N 0.885 121.296 120.400 0.019 0.000 2.690 85 D HA -0.058 4.582 4.640 0.000 0.000 0.236 85 D C 1.277 177.617 176.300 0.066 0.000 1.218 85 D CA -0.114 53.907 54.000 0.035 0.000 0.829 85 D CB 0.054 40.867 40.800 0.023 0.000 1.009 85 D HN 0.252 nan 8.370 nan 0.000 0.482 86 I N 0.600 121.227 120.570 0.096 0.000 2.335 86 I HA -0.241 3.929 4.170 0.000 0.000 0.251 86 I C 1.948 178.130 176.117 0.108 0.000 1.129 86 I CA 1.348 62.736 61.300 0.146 0.000 1.402 86 I CB -0.018 38.099 38.000 0.194 0.000 1.069 86 I HN -0.077 nan 8.210 nan 0.000 0.424 87 E N 0.778 121.022 120.200 0.074 0.000 2.204 87 E HA -0.203 4.147 4.350 0.000 0.000 0.195 87 E C 1.726 178.351 176.600 0.041 0.000 0.990 87 E CA 1.181 57.609 56.400 0.047 0.000 0.821 87 E CB -0.110 29.610 29.700 0.032 0.000 0.750 87 E HN 0.609 nan 8.360 nan 0.000 0.477 88 E N -0.514 119.716 120.200 0.049 0.000 2.465 88 E HA 0.064 4.414 4.350 0.000 0.000 0.191 88 E C -0.194 176.437 176.600 0.052 0.000 1.053 88 E CA -0.004 56.421 56.400 0.043 0.000 0.869 88 E CB 0.675 30.397 29.700 0.036 0.000 0.977 88 E HN 0.105 nan 8.360 nan 0.000 0.483 89 V N -2.311 117.645 119.914 0.070 0.000 3.141 89 V HA 0.368 4.488 4.120 0.000 0.000 0.312 89 V C -0.662 175.476 176.094 0.073 0.000 1.157 89 V CA -1.316 61.031 62.300 0.078 0.000 1.041 89 V CB 1.878 33.770 31.823 0.114 0.000 1.071 89 V HN -0.108 nan 8.190 nan 0.000 0.441 90 Q N 0.777 120.618 119.800 0.068 0.000 2.278 90 Q HA 0.576 4.916 4.340 0.000 0.000 0.257 90 Q C -1.213 174.831 176.000 0.074 0.000 0.928 90 Q CA -0.624 55.215 55.803 0.060 0.000 0.932 90 Q CB 1.879 30.646 28.738 0.048 0.000 1.221 90 Q HN 0.773 nan 8.270 nan 0.000 0.434 91 V N 6.664 126.633 119.914 0.092 0.000 2.370 91 V HA -0.033 4.087 4.120 0.000 0.000 0.257 91 V C 1.028 177.182 176.094 0.101 0.000 1.064 91 V CA -0.099 62.269 62.300 0.114 0.000 0.975 91 V CB 0.453 32.416 31.823 0.234 0.000 1.067 91 V HN 0.894 nan 8.190 nan 0.000 0.485 92 L N 4.143 125.399 121.223 0.054 0.000 2.056 92 L HA 0.037 4.377 4.340 0.000 0.000 0.207 92 L C 1.145 178.062 176.870 0.078 0.000 1.078 92 L CA 1.337 56.206 54.840 0.048 0.000 0.749 92 L CB -0.661 41.397 42.059 -0.003 0.000 0.901 92 L HN 0.911 nan 8.230 nan 0.000 0.433 93 E N -3.037 117.194 120.200 0.052 0.000 2.416 93 E HA 0.557 4.907 4.350 0.000 0.000 0.280 93 E C -1.479 175.076 176.600 -0.075 0.000 1.055 93 E CA -0.775 55.670 56.400 0.075 0.000 0.825 93 E CB 1.948 31.753 29.700 0.174 0.000 1.312 93 E HN -0.298 nan 8.360 nan 0.000 0.452 94 V N 1.806 121.579 119.914 -0.234 0.000 2.569 94 V HA 0.359 4.479 4.120 0.000 0.000 0.301 94 V C -1.059 174.703 176.094 -0.555 0.000 1.044 94 V CA -0.771 61.204 62.300 -0.541 0.000 0.874 94 V CB 1.594 32.770 31.823 -1.078 0.000 1.002 94 V HN 0.579 nan 8.190 nan 0.000 0.424 95 I N 4.082 124.416 120.570 -0.394 0.000 2.354 95 I HA 0.651 4.821 4.170 0.000 0.000 0.286 95 I C -0.351 175.619 176.117 -0.246 0.000 1.007 95 I CA -0.002 61.102 61.300 -0.327 0.000 1.167 95 I CB 1.222 38.990 38.000 -0.386 0.000 1.320 95 I HN 0.741 nan 8.210 nan 0.000 0.458 96 D N 3.733 124.015 120.400 -0.196 0.000 2.677 96 D HA 0.458 5.098 4.640 0.000 0.000 0.298 96 D C -0.271 176.094 176.300 0.108 0.000 1.250 96 D CA -0.299 53.689 54.000 -0.020 0.000 0.888 96 D CB 1.248 41.973 40.800 -0.125 0.000 1.397 96 D HN 0.648 nan 8.370 nan 0.000 0.461 97 H N -1.951 117.139 119.070 0.033 0.000 2.985 97 H HA 0.467 5.023 4.556 -0.000 0.000 0.246 97 H C -0.705 174.479 175.328 -0.239 0.000 1.181 97 H CA -0.449 55.532 56.048 -0.112 0.000 0.972 97 H CB -0.382 29.273 29.762 -0.179 0.000 2.016 97 H HN 0.135 nan 8.280 nan 0.000 0.672 98 H N 0.039 118.995 119.070 -0.190 0.000 2.960 98 H HA 0.449 5.005 4.556 -0.000 0.000 0.302 98 H C 0.240 175.535 175.328 -0.054 0.000 1.515 98 H CA -1.073 54.879 56.048 -0.161 0.000 1.431 98 H CB 0.713 30.356 29.762 -0.199 0.000 1.890 98 H HN 0.369 nan 8.280 nan 0.000 0.762 99 R N 0.684 121.249 120.500 0.107 0.000 2.774 99 R HA 0.279 4.619 4.340 0.000 0.000 0.269 99 R C -0.764 175.570 176.300 0.057 0.000 1.068 99 R CA -0.126 56.008 56.100 0.057 0.000 1.180 99 R CB 0.198 30.523 30.300 0.042 0.000 1.077 99 R HN 0.459 nan 8.270 nan 0.000 0.513 100 I N 0.943 121.534 120.570 0.034 0.000 2.339 100 I HA 0.537 4.707 4.170 0.000 0.000 0.290 100 I C -0.239 175.908 176.117 0.051 0.000 0.994 100 I CA -0.524 60.796 61.300 0.032 0.000 1.191 100 I CB 1.630 39.608 38.000 -0.035 0.000 1.343 100 I HN 0.899 nan 8.210 nan 0.000 0.458 101 A N 4.486 127.361 122.820 0.090 0.000 2.597 101 A HA 0.435 4.755 4.320 0.000 0.000 0.292 101 A C -0.230 177.435 177.584 0.135 0.000 1.057 101 A CA -0.718 51.373 52.037 0.090 0.000 0.674 101 A CB 1.071 20.104 19.000 0.054 0.000 1.278 101 A HN 0.720 nan 8.150 nan 0.000 0.416 102 N N -1.183 117.582 118.700 0.108 0.000 2.710 102 N HA -0.191 4.549 4.740 0.000 0.000 0.249 102 N C -0.766 174.861 175.510 0.196 0.000 1.059 102 N CA 2.029 55.146 53.050 0.111 0.000 0.720 102 N CB -1.104 37.439 38.487 0.093 0.000 0.983 102 N HN 0.913 nan 8.380 nan 0.000 0.544 103 F N 0.456 120.418 119.950 0.020 0.000 2.578 103 F HA 0.606 5.133 4.527 -0.000 0.000 0.311 103 F C -0.643 175.163 175.800 0.010 0.000 1.094 103 F CA -0.774 57.244 58.000 0.030 0.000 0.923 103 F CB 1.907 40.939 39.000 0.053 0.000 1.230 103 F HN 0.046 nan 8.300 nan 0.000 0.450 104 E N 2.486 122.117 120.200 -0.948 0.000 2.400 104 E HA 0.414 4.764 4.350 0.000 0.000 0.285 104 E C -1.938 174.240 176.600 -0.704 0.000 1.005 104 E CA -0.639 55.397 56.400 -0.607 0.000 0.816 104 E CB 1.912 31.451 29.700 -0.267 0.000 1.220 104 E HN 0.737 nan 8.360 nan 0.000 0.426 105 T N -0.233 114.062 114.554 -0.432 0.000 2.893 105 T HA 0.712 5.062 4.350 0.000 0.000 0.291 105 T C 0.554 175.177 174.700 -0.129 0.000 1.028 105 T CA -0.089 61.854 62.100 -0.262 0.000 0.995 105 T CB 1.744 70.526 68.868 -0.142 0.000 1.051 105 T HN 0.427 nan 8.240 nan 0.000 0.470 106 A N 0.912 123.683 122.820 -0.082 0.000 2.021 106 A HA 0.392 4.712 4.320 0.000 0.000 0.216 106 A C 0.860 178.430 177.584 -0.024 0.000 1.163 106 A CA 0.639 52.648 52.037 -0.048 0.000 0.676 106 A CB -0.376 18.604 19.000 -0.034 0.000 0.818 106 A HN 0.777 nan 8.150 nan 0.000 0.453 107 E N -1.053 119.141 120.200 -0.011 0.000 2.355 107 E HA 0.572 4.922 4.350 0.000 0.000 0.261 107 E C -2.727 173.889 176.600 0.027 0.000 0.943 107 E CA -2.197 54.209 56.400 0.011 0.000 0.806 107 E CB 1.258 30.970 29.700 0.021 0.000 1.286 107 E HN 0.012 nan 8.360 nan 0.000 0.424 108 P HA 0.331 nan 4.420 nan 0.000 0.275 108 P C -1.196 176.157 177.300 0.088 0.000 1.266 108 P CA -0.384 62.750 63.100 0.057 0.000 0.793 108 P CB 0.434 32.165 31.700 0.051 0.000 1.074 109 L N -2.082 119.213 121.223 0.120 0.000 3.041 109 L HA 0.424 4.764 4.340 0.000 0.000 0.278 109 L C -1.722 175.269 176.870 0.201 0.000 1.051 109 L CA -1.247 53.690 54.840 0.162 0.000 0.957 109 L CB -0.229 41.945 42.059 0.191 0.000 1.538 109 L HN 0.313 nan 8.230 nan 0.000 0.393 110 Y N 1.195 121.541 120.300 0.075 0.000 2.676 110 Y HA 0.546 5.096 4.550 0.000 0.000 0.338 110 Y C -1.303 174.633 175.900 0.060 0.000 1.057 110 Y CA -0.395 57.739 58.100 0.057 0.000 1.314 110 Y CB 0.354 38.821 38.460 0.012 0.000 1.164 110 Y HN 0.547 nan 8.280 nan 0.000 0.509 111 Y N 6.592 126.751 120.300 -0.236 0.000 2.335 111 Y HA 0.500 5.050 4.550 -0.000 0.000 0.339 111 Y C -0.427 175.246 175.900 -0.378 0.000 0.987 111 Y CA -0.754 57.214 58.100 -0.219 0.000 1.140 111 Y CB 0.572 38.967 38.460 -0.107 0.000 1.173 111 Y HN 0.587 nan 8.280 nan 0.000 0.486 112 R N 4.883 125.183 120.500 -0.333 0.000 2.467 112 R HA 0.737 5.077 4.340 0.000 0.000 0.299 112 R C -1.907 174.310 176.300 -0.138 0.000 1.120 112 R CA -0.425 55.534 56.100 -0.234 0.000 0.940 112 R CB 0.529 30.640 30.300 -0.314 0.000 1.161 112 R HN 0.694 nan 8.270 nan 0.000 0.506 113 A N 3.629 126.465 122.820 0.027 0.000 2.342 113 A HA 0.594 4.914 4.320 0.000 0.000 0.323 113 A C -0.937 176.667 177.584 0.033 0.000 1.125 113 A CA -0.639 51.429 52.037 0.050 0.000 0.785 113 A CB 1.289 20.411 19.000 0.204 0.000 1.221 113 A HN 0.751 nan 8.150 nan 0.000 0.463 114 E N 1.811 122.027 120.200 0.027 0.000 2.293 114 E HA 0.345 4.695 4.350 0.000 0.000 0.270 114 E C -2.527 174.090 176.600 0.029 0.000 0.879 114 E CA -1.860 54.550 56.400 0.016 0.000 0.756 114 E CB 2.286 31.984 29.700 -0.004 0.000 1.208 114 E HN 0.305 nan 8.360 nan 0.000 0.428 115 P HA -0.015 nan 4.420 nan 0.000 0.261 115 P C -0.216 177.091 177.300 0.012 0.000 1.650 115 P CA 0.192 63.302 63.100 0.017 0.000 0.846 115 P CB -0.333 31.372 31.700 0.009 0.000 1.758 116 V N -3.932 115.985 119.914 0.005 0.000 3.302 116 V HA 0.758 4.878 4.120 0.000 0.000 0.316 116 V C 1.402 177.461 176.094 -0.059 0.000 1.111 116 V CA -0.270 62.011 62.300 -0.032 0.000 1.029 116 V CB 0.788 32.574 31.823 -0.061 0.000 1.170 116 V HN 0.049 nan 8.190 nan 0.000 0.452 117 G N -1.401 107.338 108.800 -0.103 0.000 3.042 117 G HA2 0.300 4.260 3.960 0.000 0.000 0.212 117 G HA3 0.300 4.260 3.960 0.000 0.000 0.212 117 G C 0.151 174.814 174.900 -0.395 0.000 1.166 117 G CA 0.796 45.823 45.100 -0.123 0.000 0.767 117 G HN 1.115 nan 8.290 nan 0.000 0.546 118 C N -0.921 117.993 119.300 -0.644 0.000 3.090 118 C HA 0.499 4.959 4.460 0.000 0.000 0.347 118 C C 1.774 176.422 174.990 -0.570 0.000 1.147 118 C CA 0.070 58.668 59.018 -0.700 0.000 1.305 118 C CB 0.874 28.464 27.740 -0.250 0.000 1.692 118 C HN 0.204 nan 8.230 nan 0.000 0.506 119 T N 2.494 116.820 114.554 -0.381 0.000 2.788 119 T HA -0.093 4.257 4.350 0.000 0.000 0.268 119 T C 1.917 176.564 174.700 -0.088 0.000 1.044 119 T CA 1.818 63.861 62.100 -0.095 0.000 1.139 119 T CB -0.219 68.694 68.868 0.076 0.000 0.867 119 T HN 1.027 nan 8.240 nan 0.000 0.454 120 A N 1.508 124.285 122.820 -0.071 0.000 2.019 120 A HA -0.113 4.207 4.320 0.000 0.000 0.219 120 A C 2.523 180.088 177.584 -0.032 0.000 1.164 120 A CA 1.825 53.842 52.037 -0.034 0.000 0.644 120 A CB -1.229 17.757 19.000 -0.023 0.000 0.805 120 A HN 0.470 nan 8.150 nan 0.000 0.449 121 T N 0.410 114.927 114.554 -0.062 0.000 2.788 121 T HA -0.104 4.246 4.350 0.000 0.000 0.268 121 T C 1.727 176.409 174.700 -0.030 0.000 1.044 121 T CA 1.578 63.653 62.100 -0.042 0.000 1.139 121 T CB -0.391 68.440 68.868 -0.060 0.000 0.867 121 T HN 0.504 nan 8.240 nan 0.000 0.454 122 I N 0.509 121.048 120.570 -0.051 0.000 2.286 122 I HA -0.070 4.100 4.170 0.000 0.000 0.245 122 I C 2.248 178.344 176.117 -0.035 0.000 1.104 122 I CA 0.966 62.238 61.300 -0.047 0.000 1.397 122 I CB -0.469 37.487 38.000 -0.073 0.000 1.072 122 I HN 0.176 nan 8.210 nan 0.000 0.417 123 L N 0.809 122.008 121.223 -0.041 0.000 2.012 123 L HA -0.272 4.068 4.340 0.000 0.000 0.210 123 L C 2.422 179.390 176.870 0.163 0.000 1.073 123 L CA 1.931 56.777 54.840 0.010 0.000 0.748 123 L CB -0.956 41.141 42.059 0.064 0.000 0.891 123 L HN 0.353 nan 8.230 nan 0.000 0.431 124 N N 0.219 119.004 118.700 0.142 0.000 2.132 124 N HA -0.177 4.563 4.740 0.000 0.000 0.191 124 N C 0.806 176.393 175.510 0.128 0.000 1.015 124 N CA 1.239 54.371 53.050 0.138 0.000 0.864 124 N CB 0.041 38.551 38.487 0.039 0.000 1.006 124 N HN 0.223 nan 8.380 nan 0.000 0.430 128 K N 1.192 121.705 120.400 0.189 0.000 2.097 128 K HA -0.127 4.193 4.320 0.000 0.000 0.205 128 K C 1.243 177.888 176.600 0.075 0.000 1.050 128 K CA 1.814 58.166 56.287 0.108 0.000 0.938 128 K CB -0.098 32.448 32.500 0.076 0.000 0.718 128 K HN 0.415 nan 8.250 nan 0.000 0.442 129 E N 0.823 121.062 120.200 0.066 0.000 2.160 129 E HA -0.124 4.226 4.350 0.000 0.000 0.195 129 E C 1.328 177.951 176.600 0.039 0.000 0.991 129 E CA 0.755 57.184 56.400 0.048 0.000 0.810 129 E CB -0.008 29.721 29.700 0.047 0.000 0.742 129 E HN 0.274 nan 8.360 nan 0.000 0.466 130 N N 1.092 119.813 118.700 0.035 0.000 2.270 130 N HA -0.040 4.700 4.740 0.000 0.000 0.198 130 N C -0.312 175.221 175.510 0.039 0.000 1.117 130 N CA 0.026 53.089 53.050 0.022 0.000 0.845 130 N CB 0.215 38.694 38.487 -0.013 0.000 0.980 130 N HN 0.066 nan 8.380 nan 0.000 0.486 131 N N 0.784 119.518 118.700 0.058 0.000 2.650 131 N HA -0.192 4.548 4.740 0.000 0.000 0.272 131 N C -1.711 173.845 175.510 0.077 0.000 1.058 131 N CA 0.310 53.398 53.050 0.064 0.000 0.765 131 N CB -0.990 37.523 38.487 0.042 0.000 0.902 131 N HN -0.120 nan 8.380 nan 0.000 0.551 132 V N 2.365 122.358 119.914 0.131 0.000 2.531 132 V HA 0.287 4.407 4.120 0.000 0.000 0.301 132 V C 0.554 176.773 176.094 0.208 0.000 1.034 132 V CA -1.012 61.388 62.300 0.167 0.000 0.865 132 V CB 1.726 33.663 31.823 0.189 0.000 0.995 132 V HN 0.441 nan 8.190 nan 0.000 0.424 133 K N 4.514 124.984 120.400 0.116 0.000 2.401 133 K HA 0.370 4.690 4.320 0.000 0.000 0.278 133 K C -0.547 176.058 176.600 0.008 0.000 1.018 133 K CA -0.206 56.112 56.287 0.051 0.000 0.981 133 K CB 0.508 33.024 32.500 0.027 0.000 0.933 133 K HN 0.611 nan 8.250 nan 0.000 0.477 134 I N 4.599 125.089 120.570 -0.133 0.000 2.312 134 I HA 0.050 4.220 4.170 0.000 0.000 0.291 134 I C 0.263 176.279 176.117 -0.168 0.000 1.031 134 I CA -0.313 60.798 61.300 -0.314 0.000 1.293 134 I CB 1.096 38.793 38.000 -0.504 0.000 1.403 134 I HN 0.653 nan 8.210 nan 0.000 0.484 135 E N 5.887 126.019 120.200 -0.114 0.000 2.414 135 E HA -0.068 4.282 4.350 0.000 0.000 0.263 135 E C 1.067 177.619 176.600 -0.081 0.000 1.000 135 E CA 0.029 56.392 56.400 -0.062 0.000 0.914 135 E CB 0.971 30.657 29.700 -0.023 0.000 0.948 135 E HN 0.466 nan 8.360 nan 0.000 0.444 136 K N 3.380 123.754 120.400 -0.042 0.000 2.034 136 K HA -0.299 4.021 4.320 0.000 0.000 0.214 136 K C 1.333 177.912 176.600 -0.035 0.000 1.051 136 K CA 1.684 57.956 56.287 -0.024 0.000 0.931 136 K CB 0.099 32.616 32.500 0.028 0.000 0.715 136 K HN 0.460 nan 8.250 nan 0.000 0.446 137 E N 0.860 121.065 120.200 0.008 0.000 2.068 137 E HA -0.250 4.100 4.350 0.000 0.000 0.207 137 E C 2.139 178.656 176.600 -0.138 0.000 1.032 137 E CA 2.090 58.507 56.400 0.027 0.000 0.839 137 E CB -0.519 29.209 29.700 0.046 0.000 0.758 137 E HN 0.702 nan 8.360 nan 0.000 0.457 138 I N -1.751 118.739 120.570 -0.132 0.000 2.439 138 I HA -0.008 4.162 4.170 0.000 0.000 0.251 138 I C 2.405 178.357 176.117 -0.274 0.000 1.139 138 I CA 1.246 62.445 61.300 -0.169 0.000 1.438 138 I CB -0.403 37.551 38.000 -0.077 0.000 1.085 138 I HN -0.108 nan 8.210 nan 0.000 0.427 139 A N 2.222 124.868 122.820 -0.290 0.000 1.948 139 A HA -0.102 4.218 4.320 0.000 0.000 0.220 139 A C 2.408 179.736 177.584 -0.427 0.000 1.177 139 A CA 2.015 53.871 52.037 -0.302 0.000 0.636 139 A CB -1.666 17.193 19.000 -0.234 0.000 0.815 139 A HN 0.568 nan 8.150 nan 0.000 0.449 140 G N -0.327 108.013 108.800 -0.767 0.000 2.418 140 G HA2 -0.001 3.959 3.960 0.000 0.000 0.217 140 G HA3 -0.001 3.959 3.960 0.000 0.000 0.217 140 G C 0.935 175.224 174.900 -1.019 0.000 1.158 140 G CA 0.691 44.848 45.100 -1.571 0.000 0.771 140 G HN 0.449 nan 8.290 nan 0.000 0.545 144 S N 1.383 117.112 115.700 0.049 0.000 2.351 144 S HA -0.109 4.361 4.470 0.000 0.000 0.220 144 S C 1.985 176.632 174.600 0.079 0.000 1.035 144 S CA 1.955 60.264 58.200 0.181 0.000 1.031 144 S CB -0.387 62.950 63.200 0.228 0.000 0.928 144 S HN 0.612 nan 8.310 nan 0.000 0.433 145 A N 1.472 124.316 122.820 0.039 0.000 1.927 145 A HA -0.156 4.164 4.320 0.000 0.000 0.220 145 A C 2.114 179.696 177.584 -0.004 0.000 1.185 145 A CA 1.658 53.709 52.037 0.023 0.000 0.639 145 A CB -0.892 18.116 19.000 0.013 0.000 0.820 145 A HN 0.508 nan 8.150 nan 0.000 0.451 146 I N -0.260 120.300 120.570 -0.015 0.000 2.252 146 I HA -0.212 3.958 4.170 0.000 0.000 0.245 146 I C 2.203 178.263 176.117 -0.095 0.000 1.102 146 I CA 0.795 62.075 61.300 -0.034 0.000 1.385 146 I CB -0.316 37.693 38.000 0.015 0.000 1.064 146 I HN 0.253 nan 8.210 nan 0.000 0.414 147 I N 0.382 120.885 120.570 -0.110 0.000 2.163 147 I HA -0.303 3.867 4.170 0.000 0.000 0.243 147 I C 2.826 178.847 176.117 -0.160 0.000 1.085 147 I CA 1.622 62.787 61.300 -0.225 0.000 1.347 147 I CB -1.364 36.559 38.000 -0.127 0.000 1.044 147 I HN 0.261 nan 8.210 nan 0.000 0.408 148 S N 0.744 116.404 115.700 -0.067 0.000 2.353 148 S HA -0.224 4.246 4.470 0.000 0.000 0.222 148 S C 1.741 176.327 174.600 -0.024 0.000 1.035 148 S CA 1.934 60.113 58.200 -0.035 0.000 1.025 148 S CB -0.188 63.020 63.200 0.014 0.000 0.902 148 S HN 0.362 nan 8.310 nan 0.000 0.440 149 D N 0.526 120.919 120.400 -0.011 0.000 2.219 149 D HA 0.009 4.649 4.640 0.000 0.000 0.205 149 D C 2.009 178.303 176.300 -0.010 0.000 0.970 149 D CA 1.345 55.355 54.000 0.018 0.000 0.851 149 D CB -0.204 40.610 40.800 0.022 0.000 0.943 149 D HN 0.604 nan 8.370 nan 0.000 0.488 150 S N -0.480 115.182 115.700 -0.063 0.000 2.577 150 S HA 0.134 4.604 4.470 0.000 0.000 0.219 150 S C 1.054 175.597 174.600 -0.095 0.000 0.962 150 S CA -0.336 57.827 58.200 -0.061 0.000 0.921 150 S CB -0.201 62.968 63.200 -0.052 0.000 0.789 150 S HN 0.268 nan 8.310 nan 0.000 0.497 151 L N 1.102 122.260 121.223 -0.109 0.000 3.762 151 L HA -0.181 4.159 4.340 0.000 0.000 0.460 151 L C 0.183 176.957 176.870 -0.160 0.000 1.255 151 L CA 0.124 54.901 54.840 -0.106 0.000 0.783 151 L CB -1.421 40.608 42.059 -0.050 0.000 1.600 151 L HN 0.515 nan 8.230 nan 0.000 0.862 152 L N 0.386 121.417 121.223 -0.320 0.000 3.548 152 L HA -0.279 4.061 4.340 0.000 0.000 0.443 152 L C 0.894 177.529 176.870 -0.392 0.000 1.286 152 L CA 1.787 56.330 54.840 -0.496 0.000 0.863 152 L CB -1.320 40.608 42.059 -0.219 0.000 1.734 152 L HN 0.487 nan 8.230 nan 0.000 0.873 153 F N -2.989 116.962 119.950 0.001 0.000 2.871 153 F HA -0.405 4.122 4.527 -0.000 0.000 0.326 153 F C 1.653 177.453 175.800 -0.001 0.000 0.675 153 F CA 1.145 59.145 58.000 -0.001 0.000 1.188 153 F CB -1.111 37.889 39.000 -0.001 0.000 1.567 153 F HN 0.332 nan 8.300 nan 0.000 0.325 154 K N 0.563 121.016 120.400 0.089 0.000 2.379 154 K HA 0.162 4.482 4.320 0.000 0.000 0.194 154 K C 1.107 177.733 176.600 0.043 0.000 1.031 154 K CA 0.808 57.134 56.287 0.064 0.000 1.037 154 K CB 0.154 32.674 32.500 0.032 0.000 0.824 154 K HN 0.269 nan 8.250 nan 0.000 0.516 155 S N 2.751 118.471 115.700 0.033 0.000 2.560 155 S HA 0.042 4.512 4.470 0.000 0.000 0.284 155 S C -1.280 173.342 174.600 0.036 0.000 1.327 155 S CA -1.035 57.182 58.200 0.028 0.000 1.055 155 S CB 0.760 63.973 63.200 0.021 0.000 0.868 155 S HN 0.027 nan 8.310 nan 0.000 0.506 156 P HA -0.054 nan 4.420 nan 0.000 0.226 156 P C 1.187 178.504 177.300 0.028 0.000 1.153 156 P CA 1.270 64.386 63.100 0.027 0.000 0.777 156 P CB -0.339 31.375 31.700 0.023 0.000 0.794 157 T N -3.990 110.582 114.554 0.031 0.000 3.051 157 T HA 0.029 4.379 4.350 0.000 0.000 0.255 157 T C 1.092 175.810 174.700 0.031 0.000 1.085 157 T CA -0.236 61.883 62.100 0.030 0.000 1.109 157 T CB -1.338 67.552 68.868 0.038 0.000 0.921 157 T HN 0.078 nan 8.240 nan 0.000 0.488 158 C N 3.097 122.422 119.300 0.041 0.000 2.641 158 C HA 0.451 4.911 4.460 0.000 0.000 0.412 158 C C 0.652 175.671 174.990 0.048 0.000 1.312 158 C CA 0.265 59.318 59.018 0.060 0.000 1.838 158 C CB -0.799 27.006 27.740 0.108 0.000 2.682 158 C HN 0.647 nan 8.230 nan 0.000 0.627 159 T N 4.752 119.333 114.554 0.044 0.000 2.916 159 T HA 0.297 4.647 4.350 0.000 0.000 0.292 159 T C 0.762 175.469 174.700 0.011 0.000 1.064 159 T CA -0.482 61.630 62.100 0.020 0.000 1.011 159 T CB 1.524 70.395 68.868 0.005 0.000 1.152 159 T HN 0.731 nan 8.240 nan 0.000 0.510 160 D N 0.695 121.090 120.400 -0.008 0.000 2.182 160 D HA -0.132 4.508 4.640 0.000 0.000 0.201 160 D C 1.840 178.121 176.300 -0.032 0.000 0.986 160 D CA 1.450 55.432 54.000 -0.029 0.000 0.847 160 D CB 0.265 41.049 40.800 -0.027 0.000 0.942 160 D HN 0.545 nan 8.370 nan 0.000 0.467 161 Q N 0.475 120.265 119.800 -0.017 0.000 2.119 161 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 161 Q C 1.715 177.712 176.000 -0.005 0.000 0.972 161 Q CA 0.763 56.557 55.803 -0.014 0.000 0.847 161 Q CB 0.075 28.806 28.738 -0.012 0.000 0.903 161 Q HN 0.378 nan 8.270 nan 0.000 0.433 162 D N 0.253 120.660 120.400 0.012 0.000 2.117 162 D HA -0.119 4.521 4.640 0.000 0.000 0.197 162 D C 2.033 178.394 176.300 0.103 0.000 0.987 162 D CA 1.152 55.184 54.000 0.053 0.000 0.829 162 D CB 0.172 41.016 40.800 0.073 0.000 0.961 162 D HN 0.077 nan 8.370 nan 0.000 0.460 163 V N 1.811 121.742 119.914 0.028 0.000 2.358 163 V HA -0.190 3.930 4.120 0.000 0.000 0.246 163 V C 2.619 178.618 176.094 -0.160 0.000 1.047 163 V CA 1.686 63.871 62.300 -0.192 0.000 1.035 163 V CB -0.705 30.876 31.823 -0.404 0.000 0.658 163 V HN 0.151 nan 8.190 nan 0.000 0.452 164 A N -0.052 122.711 122.820 -0.095 0.000 1.972 164 A HA -0.055 4.265 4.320 0.000 0.000 0.219 164 A C 2.372 179.936 177.584 -0.032 0.000 1.169 164 A CA 1.961 53.957 52.037 -0.068 0.000 0.635 164 A CB -0.593 18.377 19.000 -0.049 0.000 0.810 164 A HN 0.554 nan 8.150 nan 0.000 0.446 165 A N -0.228 122.588 122.820 -0.006 0.000 1.897 165 A HA 0.281 4.601 4.320 0.000 0.000 0.215 165 A C 2.486 180.086 177.584 0.027 0.000 1.181 165 A CA 1.695 53.736 52.037 0.007 0.000 0.620 165 A CB -0.944 18.062 19.000 0.011 0.000 0.821 165 A HN 0.959 nan 8.150 nan 0.000 0.443 166 A N -0.173 122.698 122.820 0.084 0.000 1.877 166 A HA -0.155 4.165 4.320 0.000 0.000 0.216 166 A C 2.075 179.716 177.584 0.095 0.000 1.186 166 A CA 2.271 54.399 52.037 0.151 0.000 0.620 166 A CB -0.425 18.828 19.000 0.422 0.000 0.822 166 A HN 0.386 nan 8.150 nan 0.000 0.443 167 K N -0.146 120.276 120.400 0.038 0.000 2.009 167 K HA -0.171 4.149 4.320 0.000 0.000 0.210 167 K C 2.040 178.641 176.600 0.002 0.000 1.049 167 K CA 1.899 58.190 56.287 0.006 0.000 0.929 167 K CB -0.349 32.123 32.500 -0.048 0.000 0.714 167 K HN 0.668 nan 8.250 nan 0.000 0.440 168 E N 0.055 120.249 120.200 -0.010 0.000 2.070 168 E HA -0.215 4.135 4.350 0.000 0.000 0.197 168 E C 1.892 178.476 176.600 -0.026 0.000 1.004 168 E CA 1.437 57.827 56.400 -0.017 0.000 0.805 168 E CB -0.095 29.593 29.700 -0.020 0.000 0.744 168 E HN 0.215 nan 8.360 nan 0.000 0.451 169 L N 0.157 121.362 121.223 -0.030 0.000 2.093 169 L HA -0.119 4.221 4.340 0.000 0.000 0.208 169 L C 2.661 179.499 176.870 -0.054 0.000 1.085 169 L CA 0.892 55.694 54.840 -0.063 0.000 0.755 169 L CB -0.438 41.576 42.059 -0.074 0.000 0.904 169 L HN 0.211 nan 8.230 nan 0.000 0.435 170 A N 0.093 122.905 122.820 -0.014 0.000 1.940 170 A HA -0.285 4.035 4.320 0.000 0.000 0.219 170 A C 2.256 179.846 177.584 0.011 0.000 1.176 170 A CA 2.081 54.122 52.037 0.007 0.000 0.631 170 A CB -0.508 18.525 19.000 0.054 0.000 0.814 170 A HN 0.524 nan 8.150 nan 0.000 0.446 171 E N -0.040 120.163 120.200 0.005 0.000 2.047 171 E HA -0.152 4.198 4.350 0.000 0.000 0.191 171 E C 1.879 178.481 176.600 0.002 0.000 0.987 171 E CA 1.267 57.672 56.400 0.008 0.000 0.799 171 E CB -0.292 29.409 29.700 0.002 0.000 0.752 171 E HN 0.626 nan 8.360 nan 0.000 0.449 172 I N 1.209 121.767 120.570 -0.019 0.000 2.151 172 I HA -0.280 3.890 4.170 0.000 0.000 0.243 172 I C 2.487 178.596 176.117 -0.013 0.000 1.080 172 I CA 1.242 62.525 61.300 -0.029 0.000 1.339 172 I CB -0.427 37.533 38.000 -0.066 0.000 1.039 172 I HN 0.229 nan 8.210 nan 0.000 0.409 173 A N 0.516 123.326 122.820 -0.016 0.000 2.209 173 A HA 0.189 4.509 4.320 0.000 0.000 0.212 173 A C 1.684 179.351 177.584 0.138 0.000 1.158 173 A CA 0.821 52.889 52.037 0.052 0.000 0.742 173 A CB -0.853 18.133 19.000 -0.022 0.000 0.790 173 A HN 0.629 nan 8.150 nan 0.000 0.472 174 G N -0.982 107.864 108.800 0.077 0.000 2.351 174 G HA2 -0.026 3.934 3.960 0.000 0.000 0.297 174 G HA3 -0.026 3.934 3.960 0.000 0.000 0.297 174 G C -0.193 174.764 174.900 0.095 0.000 1.054 174 G CA 0.337 45.483 45.100 0.077 0.000 1.123 174 G HN 1.094 nan 8.290 nan 0.000 0.512 175 V N -0.788 119.173 119.914 0.078 0.000 3.202 175 V HA 0.665 4.785 4.120 0.000 0.000 0.306 175 V C -0.821 175.319 176.094 0.077 0.000 1.283 175 V CA -0.805 61.540 62.300 0.076 0.000 1.065 175 V CB 2.180 34.008 31.823 0.009 0.000 1.079 175 V HN 0.355 nan 8.190 nan 0.000 0.448 176 D N 0.610 121.072 120.400 0.103 0.000 2.373 176 D HA 0.645 5.285 4.640 0.000 0.000 0.227 176 D C 0.848 177.238 176.300 0.149 0.000 1.091 176 D CA 0.371 54.436 54.000 0.108 0.000 0.840 176 D CB 1.680 42.539 40.800 0.098 0.000 1.060 176 D HN 0.727 nan 8.370 nan 0.000 0.502 177 A N 5.044 127.956 122.820 0.153 0.000 1.883 177 A HA -0.303 4.017 4.320 0.000 0.000 0.222 177 A C 1.815 179.526 177.584 0.212 0.000 1.339 177 A CA 2.143 54.309 52.037 0.215 0.000 0.692 177 A CB -0.638 18.528 19.000 0.276 0.000 0.845 177 A HN 0.752 nan 8.150 nan 0.000 0.467 178 E N -0.300 120.017 120.200 0.195 0.000 2.204 178 E HA -0.206 4.144 4.350 0.000 0.000 0.194 178 E C 1.871 178.515 176.600 0.073 0.000 0.989 178 E CA 1.280 57.760 56.400 0.133 0.000 0.824 178 E CB -0.526 29.257 29.700 0.139 0.000 0.756 178 E HN 0.862 nan 8.360 nan 0.000 0.477 179 E N 0.426 120.681 120.200 0.092 0.000 2.015 179 E HA -0.201 4.149 4.350 0.000 0.000 0.191 179 E C 2.093 178.726 176.600 0.054 0.000 0.991 179 E CA 0.879 57.320 56.400 0.068 0.000 0.802 179 E CB -0.256 29.497 29.700 0.088 0.000 0.759 179 E HN 0.304 nan 8.360 nan 0.000 0.447 180 Y N 0.738 121.029 120.300 -0.016 0.000 2.145 180 Y HA -0.110 4.440 4.550 0.000 0.000 0.286 180 Y C 2.016 177.880 175.900 -0.059 0.000 1.145 180 Y CA 2.055 60.121 58.100 -0.058 0.000 1.148 180 Y CB -0.837 37.558 38.460 -0.109 0.000 0.981 180 Y HN 0.108 nan 8.280 nan 0.000 0.507 181 G N 1.078 109.846 108.800 -0.054 0.000 2.553 181 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 181 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 181 G C 1.757 176.495 174.900 -0.270 0.000 1.195 181 G CA 1.523 46.523 45.100 -0.166 0.000 0.779 181 G HN 0.487 nan 8.290 nan 0.000 0.577 182 L N 0.429 121.538 121.223 -0.189 0.000 1.989 182 L HA -0.068 4.272 4.340 0.000 0.000 0.211 182 L C 1.625 178.321 176.870 -0.290 0.000 1.071 182 L CA 0.547 55.274 54.840 -0.189 0.000 0.749 182 L CB -0.616 41.376 42.059 -0.112 0.000 0.890 182 L HN 0.201 nan 8.230 nan 0.000 0.431 186 K N 1.452 121.714 120.400 -0.231 0.000 2.032 186 K HA -0.050 4.270 4.320 0.000 0.000 0.209 186 K C 1.841 178.339 176.600 -0.169 0.000 1.048 186 K CA 1.663 57.840 56.287 -0.184 0.000 0.927 186 K CB -0.196 32.187 32.500 -0.196 0.000 0.712 186 K HN 0.349 nan 8.250 nan 0.000 0.441 187 A N 1.397 124.069 122.820 -0.246 0.000 2.234 187 A HA -0.092 4.228 4.320 0.000 0.000 0.216 187 A C 2.103 179.643 177.584 -0.072 0.000 1.167 187 A CA 1.646 53.590 52.037 -0.155 0.000 0.698 187 A CB -1.031 17.855 19.000 -0.191 0.000 0.779 187 A HN 0.455 nan 8.150 nan 0.000 0.475 188 G N -0.346 108.405 108.800 -0.082 0.000 2.604 188 G HA2 -0.001 3.959 3.960 0.000 0.000 0.216 188 G HA3 -0.001 3.959 3.960 0.000 0.000 0.216 188 G C 1.669 176.555 174.900 -0.023 0.000 1.265 188 G CA 1.408 46.484 45.100 -0.040 0.000 0.804 188 G HN 0.837 nan 8.290 nan 0.000 0.579 189 A N -1.480 121.323 122.820 -0.029 0.000 2.044 189 A HA 0.293 4.613 4.320 0.000 0.000 0.213 189 A C 0.878 178.450 177.584 -0.019 0.000 1.169 189 A CA 1.065 53.092 52.037 -0.017 0.000 0.724 189 A CB -0.060 18.931 19.000 -0.015 0.000 0.840 189 A HN 0.411 nan 8.150 nan 0.000 0.463 190 D N -0.875 119.505 120.400 -0.033 0.000 4.028 190 D HA -0.125 4.515 4.640 0.000 0.000 0.233 190 D C 0.410 176.697 176.300 -0.021 0.000 1.080 190 D CA 0.455 54.436 54.000 -0.032 0.000 1.181 190 D CB -0.865 39.923 40.800 -0.020 0.000 0.815 190 D HN 0.388 nan 8.370 nan 0.000 0.401 191 L N 1.848 123.056 121.223 -0.024 0.000 2.416 191 L HA -0.050 4.290 4.340 0.000 0.000 0.216 191 L C 2.533 179.395 176.870 -0.013 0.000 1.098 191 L CA 0.770 55.601 54.840 -0.015 0.000 0.840 191 L CB -0.327 41.723 42.059 -0.015 0.000 0.981 191 L HN 0.383 nan 8.230 nan 0.000 0.462 192 S N -0.275 115.415 115.700 -0.018 0.000 2.500 192 S HA -0.143 4.327 4.470 0.000 0.000 0.239 192 S C 1.340 175.935 174.600 -0.008 0.000 0.989 192 S CA 0.834 59.026 58.200 -0.014 0.000 0.951 192 S CB -0.286 62.903 63.200 -0.017 0.000 0.759 192 S HN 0.405 nan 8.310 nan 0.000 0.523 193 K N 0.775 121.171 120.400 -0.006 0.000 2.861 193 K HA 0.341 4.661 4.320 0.000 0.000 0.210 193 K C -0.656 175.944 176.600 -0.001 0.000 1.112 193 K CA -0.084 56.202 56.287 -0.001 0.000 1.076 193 K CB 0.524 33.026 32.500 0.002 0.000 0.853 193 K HN 0.250 nan 8.250 nan 0.000 0.463 194 K N 0.637 121.036 120.400 -0.002 0.000 2.422 194 K HA 0.282 4.602 4.320 0.000 0.000 0.251 194 K C -0.566 176.033 176.600 -0.002 0.000 0.933 194 K CA -0.598 55.689 56.287 -0.001 0.000 0.798 194 K CB 2.267 34.767 32.500 0.000 0.000 1.238 194 K HN -0.099 nan 8.250 nan 0.000 0.428 195 T N 1.189 115.742 114.554 -0.001 0.000 2.932 195 T HA -0.023 4.327 4.350 0.000 0.000 0.312 195 T C 1.641 176.338 174.700 -0.004 0.000 1.071 195 T CA -0.302 61.795 62.100 -0.004 0.000 1.128 195 T CB 0.901 69.766 68.868 -0.004 0.000 0.984 195 T HN 0.276 nan 8.240 nan 0.000 0.549 196 V N 2.013 121.922 119.914 -0.009 0.000 2.720 196 V HA -0.113 4.007 4.120 0.000 0.000 0.256 196 V C 2.358 178.444 176.094 -0.014 0.000 1.082 196 V CA 1.812 64.104 62.300 -0.012 0.000 1.101 196 V CB -0.564 31.246 31.823 -0.021 0.000 0.693 196 V HN 0.914 nan 8.190 nan 0.000 0.479 197 E N -0.339 119.852 120.200 -0.015 0.000 2.371 197 E HA -0.118 4.232 4.350 0.000 0.000 0.194 197 E C 2.071 178.672 176.600 0.002 0.000 1.012 197 E CA 0.423 56.815 56.400 -0.015 0.000 0.860 197 E CB 0.140 29.829 29.700 -0.018 0.000 0.811 197 E HN 0.679 nan 8.360 nan 0.000 0.502 198 E N 0.071 120.274 120.200 0.004 0.000 2.086 198 E HA -0.089 4.261 4.350 0.000 0.000 0.190 198 E C 2.048 178.660 176.600 0.020 0.000 0.975 198 E CA 0.580 56.986 56.400 0.011 0.000 0.813 198 E CB 0.118 29.822 29.700 0.006 0.000 0.768 198 E HN 0.286 nan 8.360 nan 0.000 0.457 199 L N 0.877 122.112 121.223 0.020 0.000 2.017 199 L HA -0.177 4.163 4.340 0.000 0.000 0.208 199 L C 2.301 179.205 176.870 0.056 0.000 1.073 199 L CA 1.044 55.902 54.840 0.030 0.000 0.745 199 L CB -0.369 41.704 42.059 0.024 0.000 0.894 199 L HN 0.161 nan 8.230 nan 0.000 0.432 200 I N -0.257 120.353 120.570 0.067 0.000 3.241 200 I HA -0.163 4.007 4.170 0.000 0.000 0.280 200 I C 1.817 178.020 176.117 0.143 0.000 1.320 200 I CA 0.935 62.317 61.300 0.136 0.000 1.413 200 I CB -0.244 37.806 38.000 0.083 0.000 1.060 200 I HN 0.357 nan 8.210 nan 0.000 0.500 201 S N -0.994 114.754 115.700 0.081 0.000 2.589 201 S HA 0.207 4.677 4.470 0.000 0.000 0.235 201 S C 1.573 176.199 174.600 0.043 0.000 1.051 201 S CA -0.392 57.846 58.200 0.064 0.000 0.978 201 S CB -0.106 63.119 63.200 0.042 0.000 0.929 201 S HN 0.264 nan 8.310 nan 0.000 0.523 202 L N 1.610 122.856 121.223 0.037 0.000 1.976 202 L HA -0.093 4.247 4.340 0.000 0.000 0.223 202 L C 1.076 177.959 176.870 0.022 0.000 1.081 202 L CA 1.881 56.736 54.840 0.025 0.000 0.784 202 L CB -0.375 41.698 42.059 0.023 0.000 0.896 202 L HN 0.392 nan 8.230 nan 0.000 0.438 203 D N -0.291 120.125 120.400 0.026 0.000 2.412 203 D HA 0.411 5.051 4.640 0.000 0.000 0.276 203 D C -1.076 175.235 176.300 0.018 0.000 1.196 203 D CA -0.023 53.988 54.000 0.019 0.000 0.905 203 D CB 0.959 41.770 40.800 0.019 0.000 1.081 203 D HN 0.129 nan 8.370 nan 0.000 0.502 204 A N 3.052 125.879 122.820 0.012 0.000 2.318 204 A HA 0.639 4.959 4.320 0.000 0.000 0.317 204 A C -0.321 177.231 177.584 -0.052 0.000 1.159 204 A CA -0.642 51.393 52.037 -0.003 0.000 0.799 204 A CB 1.248 20.276 19.000 0.048 0.000 1.194 204 A HN 0.317 nan 8.150 nan 0.000 0.479 205 K N 1.776 122.116 120.400 -0.100 0.000 2.427 205 K HA 0.417 4.737 4.320 0.000 0.000 0.252 205 K C -0.879 175.448 176.600 -0.455 0.000 0.931 205 K CA -0.440 55.680 56.287 -0.279 0.000 0.793 205 K CB 2.144 34.453 32.500 -0.318 0.000 1.211 205 K HN 0.854 nan 8.250 nan 0.000 0.426 206 E N 2.312 122.202 120.200 -0.516 0.000 2.242 206 E HA 0.408 4.758 4.350 0.000 0.000 0.275 206 E C -0.904 175.279 176.600 -0.695 0.000 1.002 206 E CA -0.501 55.659 56.400 -0.399 0.000 0.841 206 E CB 1.109 30.711 29.700 -0.164 0.000 1.109 206 E HN 0.238 nan 8.360 nan 0.000 0.394 207 F N -0.666 119.272 119.950 -0.021 0.000 2.650 207 F HA 0.385 4.912 4.527 -0.000 0.000 0.320 207 F C 0.357 176.153 175.800 -0.006 0.000 1.091 207 F CA -0.838 57.154 58.000 -0.013 0.000 0.962 207 F CB 2.092 41.082 39.000 -0.017 0.000 1.363 207 F HN 0.143 nan 8.300 nan 0.000 0.482 208 T N 2.401 117.078 114.554 0.204 0.000 3.732 208 T HA 0.304 4.654 4.350 0.000 0.000 0.234 208 T C -0.778 173.976 174.700 0.090 0.000 1.146 208 T CA -0.492 61.675 62.100 0.111 0.000 1.454 208 T CB -0.443 68.466 68.868 0.068 0.000 0.910 208 T HN 0.470 nan 8.240 nan 0.000 0.640 209 L N -0.495 120.780 121.223 0.087 0.000 2.385 209 L HA 0.702 5.042 4.340 0.000 0.000 0.281 209 L C 1.062 177.947 176.870 0.026 0.000 1.106 209 L CA -0.251 54.613 54.840 0.041 0.000 0.856 209 L CB -0.462 41.598 42.059 0.001 0.000 1.186 209 L HN 0.485 nan 8.230 nan 0.000 0.453 210 G N 2.852 111.665 108.800 0.021 0.000 2.182 210 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 210 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 210 G C 0.615 175.526 174.900 0.019 0.000 1.042 210 G CA 0.616 45.725 45.100 0.015 0.000 0.775 210 G HN 2.167 nan 8.290 nan 0.000 0.501 211 S N -3.351 112.364 115.700 0.025 0.000 2.857 211 S HA -0.224 4.246 4.470 0.000 0.000 0.268 211 S C 0.593 175.211 174.600 0.029 0.000 1.297 211 S CA 2.026 60.241 58.200 0.025 0.000 1.280 211 S CB -1.288 61.923 63.200 0.019 0.000 1.562 211 S HN 1.174 nan 8.310 nan 0.000 0.661 212 K N 1.919 122.340 120.400 0.034 0.000 2.172 212 K HA 0.434 4.754 4.320 0.000 0.000 0.276 212 K C 0.038 176.669 176.600 0.052 0.000 1.013 212 K CA -0.467 55.844 56.287 0.039 0.000 0.913 212 K CB 1.402 33.923 32.500 0.036 0.000 1.055 212 K HN 0.472 nan 8.250 nan 0.000 0.461 213 K N 2.321 122.753 120.400 0.053 0.000 2.276 213 K HA 0.278 4.598 4.320 0.000 0.000 0.285 213 K C -0.850 175.798 176.600 0.080 0.000 1.062 213 K CA -0.378 55.947 56.287 0.064 0.000 0.918 213 K CB 0.656 33.188 32.500 0.053 0.000 1.055 213 K HN 0.228 nan 8.250 nan 0.000 0.477 214 V N 3.079 123.055 119.914 0.103 0.000 3.078 214 V HA 0.397 4.517 4.120 0.000 0.000 0.311 214 V C -1.094 175.077 176.094 0.128 0.000 1.138 214 V CA -0.894 61.473 62.300 0.112 0.000 1.007 214 V CB 2.096 33.981 31.823 0.103 0.000 1.045 214 V HN 0.842 nan 8.190 nan 0.000 0.432 215 E N 2.223 122.447 120.200 0.040 0.000 2.263 215 E HA 0.629 4.979 4.350 0.000 0.000 0.268 215 E C -1.879 174.511 176.600 -0.350 0.000 0.884 215 E CA -0.536 55.813 56.400 -0.084 0.000 0.766 215 E CB 1.944 31.597 29.700 -0.077 0.000 1.196 215 E HN 0.637 nan 8.360 nan 0.000 0.416 216 I N 3.258 123.739 120.570 -0.150 0.000 2.410 216 I HA 0.542 4.712 4.170 0.000 0.000 0.286 216 I C -0.344 175.658 176.117 -0.191 0.000 1.009 216 I CA -0.719 60.452 61.300 -0.215 0.000 1.111 216 I CB 1.753 39.754 38.000 0.002 0.000 1.262 216 I HN 0.488 nan 8.210 nan 0.000 0.443 217 A N 5.901 128.543 122.820 -0.297 0.000 2.337 217 A HA 0.739 5.059 4.320 0.000 0.000 0.329 217 A C -0.751 176.817 177.584 -0.027 0.000 1.146 217 A CA -0.493 51.488 52.037 -0.093 0.000 0.800 217 A CB 1.732 20.748 19.000 0.027 0.000 1.220 217 A HN 0.730 nan 8.150 nan 0.000 0.472 218 Q N 1.003 120.807 119.800 0.007 0.000 2.377 218 Q HA 0.706 5.046 4.340 0.000 0.000 0.271 218 Q C -1.972 174.040 176.000 0.020 0.000 1.077 218 Q CA -0.556 55.253 55.803 0.010 0.000 0.820 218 Q CB 2.185 30.929 28.738 0.010 0.000 1.347 218 Q HN 0.551 nan 8.270 nan 0.000 0.444 219 V N 3.740 123.663 119.914 0.015 0.000 2.623 219 V HA 0.421 4.541 4.120 0.000 0.000 0.304 219 V C -1.088 175.009 176.094 0.005 0.000 1.054 219 V CA -0.997 61.312 62.300 0.014 0.000 0.882 219 V CB 2.108 33.943 31.823 0.020 0.000 1.002 219 V HN 0.824 nan 8.190 nan 0.000 0.424 220 N N 2.417 121.118 118.700 0.002 0.000 2.425 220 N HA 0.563 5.303 4.740 0.000 0.000 0.268 220 N C -0.378 175.126 175.510 -0.010 0.000 0.991 220 N CA -0.139 52.909 53.050 -0.003 0.000 0.931 220 N CB 2.357 40.843 38.487 -0.002 0.000 1.130 220 N HN 0.732 nan 8.380 nan 0.000 0.493 221 T N -1.215 113.331 114.554 -0.014 0.000 2.865 221 T HA 0.350 4.700 4.350 0.000 0.000 0.294 221 T C 0.748 175.432 174.700 -0.027 0.000 1.119 221 T CA -0.659 61.427 62.100 -0.022 0.000 1.007 221 T CB 1.068 69.924 68.868 -0.021 0.000 1.225 221 T HN 0.157 nan 8.240 nan 0.000 0.515 222 V N -0.299 119.593 119.914 -0.038 0.000 3.542 222 V HA 0.506 4.626 4.120 0.000 0.000 0.296 222 V C 0.002 176.074 176.094 -0.036 0.000 1.364 222 V CA 0.284 62.559 62.300 -0.042 0.000 1.118 222 V CB -0.234 31.551 31.823 -0.063 0.000 0.972 222 V HN 0.731 nan 8.190 nan 0.000 0.430 223 D N -0.356 120.026 120.400 -0.031 0.000 2.333 223 D HA 0.311 4.951 4.640 0.000 0.000 0.225 223 D C 0.707 176.995 176.300 -0.020 0.000 1.345 223 D CA -0.452 53.533 54.000 -0.025 0.000 0.971 223 D CB 0.852 41.634 40.800 -0.030 0.000 1.451 223 D HN 0.100 nan 8.370 nan 0.000 0.561 224 I N 1.707 122.268 120.570 -0.015 0.000 2.423 224 I HA -0.232 3.938 4.170 0.000 0.000 0.254 224 I C 2.125 178.234 176.117 -0.012 0.000 1.151 224 I CA 0.803 62.096 61.300 -0.013 0.000 1.421 224 I CB -0.016 37.977 38.000 -0.012 0.000 1.079 224 I HN 0.402 nan 8.210 nan 0.000 0.431 225 E N 1.803 121.996 120.200 -0.012 0.000 2.130 225 E HA -0.269 4.081 4.350 0.000 0.000 0.196 225 E C 1.634 178.227 176.600 -0.013 0.000 0.998 225 E CA 1.852 58.245 56.400 -0.011 0.000 0.806 225 E CB -0.165 29.528 29.700 -0.011 0.000 0.738 225 E HN 0.441 nan 8.360 nan 0.000 0.459 226 D N -0.651 119.739 120.400 -0.016 0.000 2.149 226 D HA -0.129 4.511 4.640 0.000 0.000 0.198 226 D C 1.815 178.107 176.300 -0.013 0.000 0.990 226 D CA 1.444 55.434 54.000 -0.018 0.000 0.839 226 D CB 0.037 40.822 40.800 -0.025 0.000 0.948 226 D HN 0.212 nan 8.370 nan 0.000 0.460 227 V N 0.381 120.288 119.914 -0.011 0.000 3.125 227 V HA -0.041 4.079 4.120 0.000 0.000 0.249 227 V C 2.274 178.365 176.094 -0.005 0.000 1.113 227 V CA 0.540 62.836 62.300 -0.007 0.000 1.106 227 V CB -0.063 31.758 31.823 -0.004 0.000 0.768 227 V HN 0.064 nan 8.190 nan 0.000 0.468 228 K N 0.915 121.311 120.400 -0.007 0.000 2.155 228 K HA -0.135 4.185 4.320 0.000 0.000 0.203 228 K C 2.229 178.825 176.600 -0.007 0.000 1.052 228 K CA 0.901 57.184 56.287 -0.006 0.000 0.948 228 K CB -0.062 32.434 32.500 -0.007 0.000 0.728 228 K HN 0.185 nan 8.250 nan 0.000 0.448 229 K N 1.458 121.853 120.400 -0.007 0.000 2.360 229 K HA -0.132 4.188 4.320 0.000 0.000 0.201 229 K C 0.390 176.986 176.600 -0.007 0.000 1.046 229 K CA 1.164 57.447 56.287 -0.007 0.000 0.940 229 K CB 0.109 32.604 32.500 -0.007 0.000 0.748 229 K HN 0.158 nan 8.250 nan 0.000 0.465 230 R N 0.514 121.010 120.500 -0.008 0.000 2.791 230 R HA 0.131 4.471 4.340 0.000 0.000 0.357 230 R C 1.318 177.612 176.300 -0.009 0.000 1.173 230 R CA -0.185 55.910 56.100 -0.009 0.000 1.060 230 R CB 0.443 30.737 30.300 -0.009 0.000 1.406 230 R HN 0.222 nan 8.270 nan 0.000 0.580 231 Q N 0.903 120.698 119.800 -0.009 0.000 2.119 231 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 231 Q C 1.854 177.846 176.000 -0.013 0.000 0.972 231 Q CA 1.581 57.379 55.803 -0.009 0.000 0.847 231 Q CB 0.113 28.847 28.738 -0.007 0.000 0.903 231 Q HN 0.490 nan 8.270 nan 0.000 0.433 232 A N 0.958 123.770 122.820 -0.013 0.000 1.865 232 A HA -0.252 4.068 4.320 0.000 0.000 0.217 232 A C 1.787 179.358 177.584 -0.021 0.000 1.191 232 A CA 1.931 53.959 52.037 -0.016 0.000 0.623 232 A CB -0.563 18.429 19.000 -0.013 0.000 0.826 232 A HN 0.413 nan 8.150 nan 0.000 0.444 233 E N -0.164 120.024 120.200 -0.021 0.000 2.150 233 E HA -0.084 4.266 4.350 0.000 0.000 0.193 233 E C 1.896 178.475 176.600 -0.035 0.000 0.985 233 E CA 0.511 56.896 56.400 -0.025 0.000 0.814 233 E CB -0.231 29.457 29.700 -0.020 0.000 0.752 233 E HN 0.401 nan 8.360 nan 0.000 0.466 234 L N 1.050 122.255 121.223 -0.031 0.000 1.994 234 L HA -0.156 4.184 4.340 0.000 0.000 0.208 234 L C 1.987 178.819 176.870 -0.064 0.000 1.071 234 L CA 1.853 56.670 54.840 -0.039 0.000 0.745 234 L CB -1.032 41.016 42.059 -0.017 0.000 0.892 234 L HN 0.250 nan 8.230 nan 0.000 0.431 235 E N -0.448 119.723 120.200 -0.048 0.000 2.160 235 E HA -0.203 4.147 4.350 0.000 0.000 0.195 235 E C 2.172 178.729 176.600 -0.072 0.000 0.991 235 E CA 1.124 57.491 56.400 -0.055 0.000 0.810 235 E CB -0.055 29.626 29.700 -0.032 0.000 0.742 235 E HN 0.500 nan 8.360 nan 0.000 0.466 236 A N 1.034 123.817 122.820 -0.061 0.000 1.858 236 A HA -0.153 4.167 4.320 0.000 0.000 0.216 236 A C 2.527 180.061 177.584 -0.084 0.000 1.190 236 A CA 1.418 53.419 52.037 -0.060 0.000 0.617 236 A CB -0.669 18.304 19.000 -0.045 0.000 0.827 236 A HN 0.130 nan 8.150 nan 0.000 0.443 237 V N 0.211 120.066 119.914 -0.098 0.000 2.453 237 V HA -0.212 3.908 4.120 0.000 0.000 0.247 237 V C 2.382 178.350 176.094 -0.210 0.000 1.048 237 V CA 1.692 63.919 62.300 -0.123 0.000 1.049 237 V CB -0.788 30.972 31.823 -0.105 0.000 0.672 237 V HN 0.535 nan 8.190 nan 0.000 0.457 238 I N 0.196 120.602 120.570 -0.274 0.000 2.179 238 I HA -0.210 3.960 4.170 0.000 0.000 0.242 238 I C 2.626 178.543 176.117 -0.333 0.000 1.088 238 I CA 1.594 62.598 61.300 -0.494 0.000 1.357 238 I CB -0.457 37.270 38.000 -0.455 0.000 1.051 238 I HN 0.234 nan 8.210 nan 0.000 0.409 239 S N 0.357 115.947 115.700 -0.182 0.000 2.400 239 S HA -0.240 4.230 4.470 0.000 0.000 0.232 239 S C 1.982 176.526 174.600 -0.093 0.000 1.025 239 S CA 1.452 59.588 58.200 -0.106 0.000 0.993 239 S CB -0.241 62.919 63.200 -0.066 0.000 0.808 239 S HN 0.361 nan 8.310 nan 0.000 0.478 240 K N 1.109 121.446 120.400 -0.106 0.000 2.025 240 K HA -0.070 4.250 4.320 0.000 0.000 0.207 240 K C 1.894 178.447 176.600 -0.078 0.000 1.049 240 K CA 1.380 57.620 56.287 -0.078 0.000 0.933 240 K CB -0.223 32.233 32.500 -0.074 0.000 0.714 240 K HN 0.183 nan 8.250 nan 0.000 0.438 241 V N 1.083 120.921 119.914 -0.126 0.000 2.343 241 V HA -0.224 3.896 4.120 0.000 0.000 0.247 241 V C 2.365 178.435 176.094 -0.040 0.000 1.051 241 V CA 1.549 63.790 62.300 -0.097 0.000 1.036 241 V CB -0.294 31.416 31.823 -0.187 0.000 0.654 241 V HN 0.173 nan 8.190 nan 0.000 0.451 242 V N 0.320 120.197 119.914 -0.061 0.000 2.469 242 V HA -0.256 3.864 4.120 0.000 0.000 0.251 242 V C 2.603 178.704 176.094 0.012 0.000 1.064 242 V CA 2.005 64.312 62.300 0.012 0.000 1.066 242 V CB -1.043 30.784 31.823 0.007 0.000 0.667 242 V HN 0.571 nan 8.190 nan 0.000 0.461 243 A N -0.173 122.641 122.820 -0.010 0.000 1.874 243 A HA -0.135 4.185 4.320 0.000 0.000 0.214 243 A C 2.163 179.748 177.584 0.001 0.000 1.189 243 A CA 1.282 53.316 52.037 -0.004 0.000 0.615 243 A CB -0.353 18.639 19.000 -0.014 0.000 0.830 243 A HN 0.585 nan 8.150 nan 0.000 0.443 244 E N 0.167 120.365 120.200 -0.003 0.000 2.110 244 E HA -0.157 4.193 4.350 0.000 0.000 0.193 244 E C 1.269 177.876 176.600 0.012 0.000 0.988 244 E CA 1.252 57.653 56.400 0.001 0.000 0.804 244 E CB -0.144 29.554 29.700 -0.004 0.000 0.745 244 E HN 0.552 nan 8.360 nan 0.000 0.458 245 K N 0.305 120.719 120.400 0.023 0.000 2.358 245 K HA 0.108 4.428 4.320 0.000 0.000 0.197 245 K C -0.078 176.545 176.600 0.038 0.000 1.025 245 K CA -0.159 56.149 56.287 0.035 0.000 1.104 245 K CB 0.398 32.931 32.500 0.055 0.000 0.855 245 K HN -0.028 nan 8.250 nan 0.000 0.531 246 N N 1.876 120.596 118.700 0.033 0.000 2.705 246 N HA -0.182 4.558 4.740 0.000 0.000 0.255 246 N C -0.868 174.670 175.510 0.046 0.000 1.008 246 N CA 0.795 53.865 53.050 0.033 0.000 0.742 246 N CB -1.210 37.292 38.487 0.025 0.000 0.906 246 N HN 0.275 nan 8.380 nan 0.000 0.541 247 L N 0.008 121.269 121.223 0.064 0.000 2.371 247 L HA 0.196 4.536 4.340 0.000 0.000 0.272 247 L C 1.606 178.522 176.870 0.076 0.000 1.124 247 L CA -0.386 54.506 54.840 0.086 0.000 0.816 247 L CB 0.707 42.851 42.059 0.141 0.000 1.129 247 L HN 0.026 nan 8.230 nan 0.000 0.448 248 D N 1.809 122.252 120.400 0.071 0.000 2.333 248 D HA 0.118 4.758 4.640 0.000 0.000 0.208 248 D C -0.173 176.169 176.300 0.070 0.000 0.984 248 D CA 0.900 54.935 54.000 0.059 0.000 0.873 248 D CB 0.871 41.700 40.800 0.049 0.000 0.935 248 D HN 0.147 nan 8.370 nan 0.000 0.521 249 L N -0.202 121.076 121.223 0.092 0.000 2.611 249 L HA 0.362 4.702 4.340 0.000 0.000 0.260 249 L C -2.246 174.712 176.870 0.147 0.000 0.924 249 L CA -0.767 54.135 54.840 0.103 0.000 0.901 249 L CB 1.951 44.048 42.059 0.064 0.000 1.369 249 L HN -0.218 nan 8.230 nan 0.000 0.415 250 F N 6.108 126.074 119.950 0.026 0.000 2.496 250 F HA 0.680 5.207 4.527 -0.000 0.000 0.341 250 F C -1.578 174.231 175.800 0.015 0.000 1.134 250 F CA -0.732 57.285 58.000 0.029 0.000 0.968 250 F CB 1.473 40.485 39.000 0.020 0.000 1.205 250 F HN 0.527 nan 8.300 nan 0.000 0.436 251 L N 7.905 128.997 121.223 -0.219 0.000 2.276 251 L HA 0.523 4.863 4.340 0.000 0.000 0.286 251 L C -1.555 175.215 176.870 -0.166 0.000 1.024 251 L CA -0.661 54.113 54.840 -0.110 0.000 0.826 251 L CB 1.045 43.031 42.059 -0.123 0.000 1.211 251 L HN 0.662 nan 8.230 nan 0.000 0.422 252 L N 6.361 127.615 121.223 0.052 0.000 2.276 252 L HA 0.514 4.854 4.340 0.000 0.000 0.286 252 L C -0.797 176.068 176.870 -0.009 0.000 1.061 252 L CA 0.078 54.968 54.840 0.083 0.000 0.807 252 L CB 1.387 43.578 42.059 0.219 0.000 1.177 252 L HN 0.415 nan 8.230 nan 0.000 0.429 253 V N 7.476 127.371 119.914 -0.032 0.000 2.275 253 V HA 0.327 4.447 4.120 0.000 0.000 0.272 253 V C 0.236 176.316 176.094 -0.024 0.000 1.028 253 V CA -0.341 61.927 62.300 -0.054 0.000 0.810 253 V CB 0.771 32.555 31.823 -0.066 0.000 1.043 253 V HN 0.586 nan 8.190 nan 0.000 0.453 254 I N 4.240 124.797 120.570 -0.022 0.000 2.278 254 I HA 0.180 4.350 4.170 0.000 0.000 0.296 254 I C 0.689 176.797 176.117 -0.016 0.000 1.121 254 I CA 0.335 61.628 61.300 -0.011 0.000 1.267 254 I CB 0.472 38.468 38.000 -0.007 0.000 1.447 254 I HN 0.464 nan 8.210 nan 0.000 0.509 255 T N 4.176 118.723 114.554 -0.011 0.000 2.817 255 T HA 0.058 4.408 4.350 0.000 0.000 0.293 255 T C 0.059 174.754 174.700 -0.008 0.000 0.964 255 T CA -0.261 61.833 62.100 -0.009 0.000 1.085 255 T CB 0.796 69.662 68.868 -0.003 0.000 0.921 255 T HN 0.394 nan 8.240 nan 0.000 0.502 256 D N 3.381 123.777 120.400 -0.008 0.000 2.411 256 D HA 0.099 4.739 4.640 0.000 0.000 0.225 256 D C 1.478 177.774 176.300 -0.006 0.000 1.156 256 D CA -0.781 53.214 54.000 -0.008 0.000 0.874 256 D CB 0.409 41.205 40.800 -0.007 0.000 1.034 256 D HN 0.622 nan 8.370 nan 0.000 0.502 257 I N 0.958 121.523 120.570 -0.008 0.000 2.916 257 I HA -0.140 4.030 4.170 0.000 0.000 0.267 257 I C 1.201 177.315 176.117 -0.005 0.000 1.263 257 I CA 0.454 61.750 61.300 -0.006 0.000 1.471 257 I CB -0.007 37.988 38.000 -0.009 0.000 1.089 257 I HN 0.265 nan 8.210 nan 0.000 0.468 258 L N 0.580 121.798 121.223 -0.008 0.000 2.084 258 L HA 0.066 4.406 4.340 0.000 0.000 0.202 258 L C 2.319 179.193 176.870 0.006 0.000 1.074 258 L CA 0.907 55.745 54.840 -0.004 0.000 0.757 258 L CB -0.504 41.550 42.059 -0.008 0.000 0.918 258 L HN 0.207 nan 8.230 nan 0.000 0.444 259 E N -0.177 120.026 120.200 0.006 0.000 2.479 259 E HA -0.003 4.347 4.350 0.000 0.000 0.193 259 E C -0.027 176.580 176.600 0.011 0.000 1.049 259 E CA -0.083 56.323 56.400 0.010 0.000 0.870 259 E CB 0.070 29.775 29.700 0.009 0.000 0.944 259 E HN 0.324 nan 8.360 nan 0.000 0.492 260 N N 2.316 121.021 118.700 0.009 0.000 2.725 260 N HA -0.144 4.596 4.740 0.000 0.000 0.249 260 N C -0.896 174.622 175.510 0.014 0.000 1.103 260 N CA 1.049 54.106 53.050 0.012 0.000 0.707 260 N CB -0.607 37.889 38.487 0.014 0.000 1.043 260 N HN 0.248 nan 8.380 nan 0.000 0.553 261 D N -0.201 120.205 120.400 0.010 0.000 2.433 261 D HA 0.483 5.123 4.640 0.000 0.000 0.236 261 D C 0.052 176.352 176.300 -0.000 0.000 1.026 261 D CA -0.170 53.835 54.000 0.009 0.000 0.884 261 D CB 1.785 42.590 40.800 0.007 0.000 1.384 261 D HN 0.169 nan 8.370 nan 0.000 0.477 262 S N 0.424 116.119 115.700 -0.008 0.000 2.571 262 S HA 0.489 4.959 4.470 0.000 0.000 0.284 262 S C -0.486 174.085 174.600 -0.047 0.000 1.128 262 S CA -0.944 57.241 58.200 -0.024 0.000 0.970 262 S CB 1.449 64.634 63.200 -0.025 0.000 1.039 262 S HN 0.433 nan 8.310 nan 0.000 0.485 263 L N 3.288 124.485 121.223 -0.042 0.000 2.380 263 L HA 0.713 5.053 4.340 0.000 0.000 0.273 263 L C 0.073 176.900 176.870 -0.073 0.000 1.138 263 L CA -0.237 54.573 54.840 -0.051 0.000 0.832 263 L CB 0.806 42.847 42.059 -0.031 0.000 1.124 263 L HN 0.995 nan 8.230 nan 0.000 0.454 264 A N 5.573 128.333 122.820 -0.100 0.000 2.330 264 A HA 0.626 4.946 4.320 0.000 0.000 0.327 264 A C -1.200 176.345 177.584 -0.066 0.000 1.155 264 A CA -0.575 51.390 52.037 -0.120 0.000 0.803 264 A CB 1.381 20.240 19.000 -0.234 0.000 1.208 264 A HN 0.629 nan 8.150 nan 0.000 0.477 265 L N 2.842 124.048 121.223 -0.027 0.000 2.353 265 L HA 0.716 5.056 4.340 0.000 0.000 0.270 265 L C 0.014 176.910 176.870 0.044 0.000 1.003 265 L CA -0.243 54.604 54.840 0.012 0.000 0.862 265 L CB 0.849 42.930 42.059 0.037 0.000 1.221 265 L HN 0.788 nan 8.230 nan 0.000 0.430 266 A N 6.151 128.985 122.820 0.023 0.000 2.276 266 A HA 0.819 5.139 4.320 0.000 0.000 0.316 266 A C -0.837 176.784 177.584 0.062 0.000 1.229 266 A CA -0.460 51.605 52.037 0.046 0.000 0.851 266 A CB 0.549 19.553 19.000 0.007 0.000 1.165 266 A HN 0.514 nan 8.150 nan 0.000 0.513 267 I N 2.353 122.985 120.570 0.104 0.000 2.468 267 I HA 0.715 4.885 4.170 0.000 0.000 0.285 267 I C 0.473 176.644 176.117 0.091 0.000 1.039 267 I CA 0.223 61.570 61.300 0.078 0.000 1.074 267 I CB 0.747 38.780 38.000 0.055 0.000 1.228 267 I HN 1.003 nan 8.210 nan 0.000 0.436 268 G N 5.175 114.011 108.800 0.060 0.000 2.343 268 G HA2 0.045 4.005 3.960 0.000 0.000 0.289 268 G HA3 0.045 4.005 3.960 0.000 0.000 0.289 268 G C -0.109 174.816 174.900 0.042 0.000 1.295 268 G CA -0.599 44.536 45.100 0.059 0.000 0.869 268 G HN 0.485 nan 8.290 nan 0.000 0.522 269 N N -0.139 118.585 118.700 0.040 0.000 2.207 269 N HA -0.017 4.723 4.740 0.000 0.000 0.182 269 N C 0.763 176.291 175.510 0.031 0.000 1.020 269 N CA 0.806 53.874 53.050 0.031 0.000 0.858 269 N CB 0.235 38.739 38.487 0.029 0.000 0.991 269 N HN 0.350 nan 8.380 nan 0.000 0.427 270 E N 0.974 121.195 120.200 0.036 0.000 2.365 270 E HA 0.116 4.466 4.350 0.000 0.000 0.188 270 E C 0.985 177.607 176.600 0.036 0.000 1.102 270 E CA -0.159 56.261 56.400 0.034 0.000 0.927 270 E CB -0.077 29.644 29.700 0.035 0.000 1.073 270 E HN 0.333 nan 8.360 nan 0.000 0.467 271 A N 0.833 123.674 122.820 0.035 0.000 2.178 271 A HA -0.034 4.286 4.320 0.000 0.000 0.218 271 A C 2.146 179.748 177.584 0.029 0.000 1.157 271 A CA 1.402 53.459 52.037 0.033 0.000 0.689 271 A CB -0.114 18.905 19.000 0.031 0.000 0.787 271 A HN 0.261 nan 8.150 nan 0.000 0.465 272 A N -0.995 121.843 122.820 0.030 0.000 2.132 272 A HA 0.167 4.487 4.320 0.000 0.000 0.213 272 A C 1.836 179.445 177.584 0.041 0.000 1.154 272 A CA 1.164 53.219 52.037 0.031 0.000 0.753 272 A CB -0.111 18.904 19.000 0.025 0.000 0.826 272 A HN 0.283 nan 8.150 nan 0.000 0.469 273 K N -0.307 120.120 120.400 0.044 0.000 2.288 273 K HA 0.042 4.362 4.320 0.000 0.000 0.201 273 K C 1.538 178.197 176.600 0.099 0.000 1.048 273 K CA 0.893 57.212 56.287 0.054 0.000 0.956 273 K CB -0.315 32.210 32.500 0.043 0.000 0.746 273 K HN 0.291 nan 8.250 nan 0.000 0.461 274 V N 0.529 120.503 119.914 0.099 0.000 2.591 274 V HA -0.141 3.979 4.120 0.000 0.000 0.249 274 V C 1.752 177.955 176.094 0.182 0.000 1.053 274 V CA 1.432 63.820 62.300 0.146 0.000 1.068 274 V CB -0.256 31.566 31.823 -0.002 0.000 0.689 274 V HN 0.330 nan 8.190 nan 0.000 0.462 275 E N -0.072 120.188 120.200 0.100 0.000 2.152 275 E HA -0.199 4.151 4.350 0.000 0.000 0.192 275 E C 2.212 178.869 176.600 0.094 0.000 0.983 275 E CA 0.910 57.362 56.400 0.086 0.000 0.818 275 E CB 0.019 29.748 29.700 0.048 0.000 0.758 275 E HN 0.495 nan 8.360 nan 0.000 0.467 276 K N 0.692 121.142 120.400 0.083 0.000 2.005 276 K HA -0.011 4.309 4.320 0.000 0.000 0.206 276 K C 2.147 178.766 176.600 0.032 0.000 1.044 276 K CA 0.928 57.243 56.287 0.047 0.000 0.942 276 K CB -0.083 32.433 32.500 0.027 0.000 0.727 276 K HN 0.030 nan 8.250 nan 0.000 0.439 277 A N 0.074 122.917 122.820 0.039 0.000 2.070 277 A HA -0.099 4.221 4.320 0.000 0.000 0.220 277 A C 1.384 178.781 177.584 -0.313 0.000 1.159 277 A CA 1.229 53.193 52.037 -0.121 0.000 0.656 277 A CB -0.379 18.543 19.000 -0.131 0.000 0.800 277 A HN 0.382 nan 8.150 nan 0.000 0.453 278 F N -1.385 118.552 119.950 -0.022 0.000 2.682 278 F HA 0.286 4.813 4.527 -0.000 0.000 0.308 278 F C 0.798 176.590 175.800 -0.014 0.000 1.093 278 F CA -0.219 57.769 58.000 -0.019 0.000 1.244 278 F CB 0.125 39.114 39.000 -0.019 0.000 1.052 278 F HN 0.274 nan 8.300 nan 0.000 0.573 279 N N 2.021 120.792 118.700 0.118 0.000 2.648 279 N HA -0.159 4.581 4.740 0.000 0.000 0.265 279 N C -1.009 174.550 175.510 0.081 0.000 1.100 279 N CA 0.864 53.956 53.050 0.069 0.000 0.715 279 N CB -0.785 37.722 38.487 0.033 0.000 0.881 279 N HN 0.224 nan 8.380 nan 0.000 0.548 280 V N -1.894 118.070 119.914 0.084 0.000 3.165 280 V HA 0.759 4.879 4.120 0.000 0.000 0.309 280 V C 0.135 176.252 176.094 0.038 0.000 1.267 280 V CA -0.661 61.674 62.300 0.058 0.000 1.067 280 V CB 2.124 33.981 31.823 0.057 0.000 1.082 280 V HN 0.114 nan 8.190 nan 0.000 0.451 281 T N 2.565 117.133 114.554 0.024 0.000 2.892 281 T HA 0.559 4.909 4.350 0.000 0.000 0.311 281 T C -0.382 174.323 174.700 0.008 0.000 1.033 281 T CA -0.206 61.904 62.100 0.016 0.000 0.991 281 T CB 0.586 69.462 68.868 0.013 0.000 0.981 281 T HN 0.632 nan 8.240 nan 0.000 0.457 282 L N 3.768 124.995 121.223 0.006 0.000 2.477 282 L HA 0.266 4.606 4.340 0.000 0.000 0.272 282 L C 0.498 177.369 176.870 0.001 0.000 1.157 282 L CA 0.250 55.090 54.840 -0.001 0.000 0.889 282 L CB 0.253 42.312 42.059 -0.001 0.000 1.158 282 L HN 0.618 nan 8.230 nan 0.000 0.473 283 E N 3.717 123.916 120.200 -0.002 0.000 2.331 283 E HA 0.211 4.561 4.350 0.000 0.000 0.243 283 E C -0.258 176.341 176.600 -0.002 0.000 0.925 283 E CA -0.294 56.106 56.400 -0.000 0.000 0.760 283 E CB 0.750 30.450 29.700 -0.000 0.000 1.254 283 E HN 0.591 nan 8.360 nan 0.000 0.419 284 N N 3.036 121.735 118.700 -0.001 0.000 3.049 284 N HA -0.188 4.552 4.740 0.000 0.000 0.243 284 N C -0.778 174.731 175.510 -0.002 0.000 1.053 284 N CA 0.981 54.030 53.050 -0.002 0.000 0.869 284 N CB -1.368 37.117 38.487 -0.003 0.000 1.114 284 N HN 0.683 nan 8.380 nan 0.000 0.547 285 N N -3.120 115.579 118.700 -0.001 0.000 2.909 285 N HA -0.163 4.577 4.740 0.000 0.000 0.242 285 N C -1.223 174.283 175.510 -0.007 0.000 0.975 285 N CA 1.671 54.721 53.050 -0.000 0.000 0.921 285 N CB -1.131 37.359 38.487 0.005 0.000 1.112 285 N HN 0.446 nan 8.380 nan 0.000 0.581 286 T N 0.012 114.559 114.554 -0.011 0.000 2.809 286 T HA 0.792 5.142 4.350 0.000 0.000 0.284 286 T C -0.549 174.138 174.700 -0.023 0.000 0.992 286 T CA 0.031 62.120 62.100 -0.019 0.000 0.957 286 T CB 1.604 70.464 68.868 -0.013 0.000 0.942 286 T HN 0.344 nan 8.240 nan 0.000 0.439 287 A N 3.105 125.901 122.820 -0.039 0.000 2.422 287 A HA 0.765 5.085 4.320 0.000 0.000 0.302 287 A C -1.072 176.481 177.584 -0.052 0.000 1.041 287 A CA -0.773 51.242 52.037 -0.037 0.000 0.708 287 A CB 1.195 20.173 19.000 -0.036 0.000 1.257 287 A HN 0.732 nan 8.150 nan 0.000 0.414 288 L N 2.987 124.192 121.223 -0.031 0.000 2.315 288 L HA 0.437 4.777 4.340 0.000 0.000 0.283 288 L C -0.725 176.130 176.870 -0.025 0.000 1.089 288 L CA 0.103 54.925 54.840 -0.029 0.000 0.833 288 L CB -0.001 42.051 42.059 -0.011 0.000 1.170 288 L HN 0.547 nan 8.230 nan 0.000 0.442 289 L N 6.433 127.625 121.223 -0.051 0.000 2.328 289 L HA 0.320 4.660 4.340 0.000 0.000 0.280 289 L C 0.484 177.374 176.870 0.035 0.000 1.111 289 L CA -0.448 54.383 54.840 -0.015 0.000 0.909 289 L CB -0.212 41.761 42.059 -0.142 0.000 1.277 289 L HN 0.591 nan 8.230 nan 0.000 0.433 290 K N 1.800 122.232 120.400 0.052 0.000 2.436 290 K HA 0.210 4.530 4.320 0.000 0.000 0.275 290 K C 1.255 177.889 176.600 0.056 0.000 0.999 290 K CA 0.692 57.005 56.287 0.044 0.000 0.980 290 K CB 0.675 33.197 32.500 0.037 0.000 0.919 290 K HN 0.769 nan 8.250 nan 0.000 0.484 291 G N 0.962 109.785 108.800 0.040 0.000 2.257 291 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 291 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 291 G C 0.201 175.131 174.900 0.049 0.000 0.984 291 G CA 0.298 45.421 45.100 0.039 0.000 0.626 291 G HN 0.428 nan 8.290 nan 0.000 0.540 292 V N 0.888 120.843 119.914 0.068 0.000 2.470 292 V HA 0.438 4.558 4.120 0.000 0.000 0.276 292 V C 1.268 177.389 176.094 0.045 0.000 1.040 292 V CA 0.550 62.900 62.300 0.083 0.000 1.008 292 V CB 1.473 33.380 31.823 0.141 0.000 0.990 292 V HN 0.218 nan 8.190 nan 0.000 0.477 293 V N 2.817 122.755 119.914 0.040 0.000 3.408 293 V HA 0.205 4.325 4.120 0.000 0.000 0.263 293 V C 0.638 176.747 176.094 0.025 0.000 1.503 293 V CA 0.499 62.814 62.300 0.025 0.000 1.046 293 V CB 1.199 33.034 31.823 0.020 0.000 0.851 293 V HN 0.738 nan 8.190 nan 0.000 0.435 294 S N 0.588 116.308 115.700 0.032 0.000 2.482 294 S HA 0.490 4.960 4.470 0.000 0.000 0.303 294 S C 0.846 175.469 174.600 0.037 0.000 1.091 294 S CA -0.512 57.706 58.200 0.030 0.000 1.057 294 S CB 1.741 64.955 63.200 0.024 0.000 1.031 294 S HN 0.497 nan 8.310 nan 0.000 0.485 295 R N 3.733 124.254 120.500 0.035 0.000 2.223 295 R HA 0.294 4.634 4.340 0.000 0.000 0.198 295 R C 1.170 177.476 176.300 0.011 0.000 0.984 295 R CA 0.373 56.492 56.100 0.031 0.000 1.018 295 R CB -0.138 30.180 30.300 0.031 0.000 0.945 295 R HN 0.351 nan 8.270 nan 0.000 0.479 296 K N 1.419 121.835 120.400 0.027 0.000 2.155 296 K HA -0.002 4.318 4.320 0.000 0.000 0.203 296 K C 1.372 177.972 176.600 0.000 0.000 1.052 296 K CA 1.293 57.595 56.287 0.026 0.000 0.948 296 K CB 0.071 32.599 32.500 0.047 0.000 0.728 296 K HN 0.332 nan 8.250 nan 0.000 0.448 297 K N 0.398 120.799 120.400 0.003 0.000 2.313 297 K HA 0.082 4.402 4.320 0.000 0.000 0.197 297 K C 1.884 178.473 176.600 -0.018 0.000 1.061 297 K CA 0.390 56.673 56.287 -0.007 0.000 0.980 297 K CB 0.433 32.933 32.500 0.001 0.000 0.888 297 K HN 0.095 nan 8.250 nan 0.000 0.502 298 Q N -0.377 119.423 119.800 0.001 0.000 2.316 298 Q HA 0.108 4.448 4.340 0.000 0.000 0.235 298 Q C 1.563 177.582 176.000 0.033 0.000 0.863 298 Q CA 0.090 55.896 55.803 0.006 0.000 0.939 298 Q CB 1.133 29.901 28.738 0.049 0.000 1.108 298 Q HN -0.016 nan 8.270 nan 0.000 0.522 299 V N -0.624 119.333 119.914 0.072 0.000 2.599 299 V HA -0.071 4.049 4.120 0.000 0.000 0.237 299 V C 1.994 178.084 176.094 -0.007 0.000 1.081 299 V CA 0.705 63.116 62.300 0.185 0.000 1.107 299 V CB -0.049 31.872 31.823 0.163 0.000 0.808 299 V HN 0.043 nan 8.190 nan 0.000 0.486 300 V N 1.945 121.779 119.914 -0.133 0.000 2.332 300 V HA -0.152 3.968 4.120 0.000 0.000 0.248 300 V C 0.261 176.241 176.094 -0.190 0.000 1.055 300 V CA 2.744 64.879 62.300 -0.275 0.000 1.038 300 V CB -1.922 29.680 31.823 -0.369 0.000 0.651 300 V HN 0.526 nan 8.190 nan 0.000 0.450 301 P HA -0.068 nan 4.420 nan 0.000 0.219 301 P C 1.883 179.101 177.300 -0.136 0.000 1.150 301 P CA 1.229 64.260 63.100 -0.115 0.000 0.814 301 P CB 0.097 31.744 31.700 -0.089 0.000 0.787 302 V N -0.596 119.206 119.914 -0.187 0.000 2.951 302 V HA 0.001 4.121 4.120 0.000 0.000 0.255 302 V C 2.231 178.197 176.094 -0.214 0.000 1.088 302 V CA 0.794 62.938 62.300 -0.260 0.000 1.109 302 V CB -0.743 30.786 31.823 -0.489 0.000 0.724 302 V HN -0.024 nan 8.190 nan 0.000 0.471 303 L N -0.943 120.195 121.223 -0.141 0.000 2.416 303 L HA 0.009 4.349 4.340 0.000 0.000 0.216 303 L C 2.334 179.162 176.870 -0.071 0.000 1.098 303 L CA 1.215 56.017 54.840 -0.062 0.000 0.840 303 L CB -0.077 41.979 42.059 -0.006 0.000 0.981 303 L HN 0.328 nan 8.230 nan 0.000 0.462 304 T N -1.473 113.024 114.554 -0.095 0.000 2.904 304 T HA -0.172 4.178 4.350 0.000 0.000 0.267 304 T C 1.349 176.017 174.700 -0.054 0.000 1.059 304 T CA 1.066 63.122 62.100 -0.073 0.000 1.137 304 T CB -0.084 68.737 68.868 -0.078 0.000 0.879 304 T HN 0.237 nan 8.240 nan 0.000 0.467 305 D N 0.987 121.347 120.400 -0.066 0.000 2.328 305 D HA 0.291 4.931 4.640 0.000 0.000 0.226 305 D C 0.455 176.723 176.300 -0.052 0.000 1.066 305 D CA -0.118 53.848 54.000 -0.057 0.000 0.861 305 D CB 0.160 40.919 40.800 -0.068 0.000 0.912 305 D HN 0.361 nan 8.370 nan 0.000 0.521 308 A N 0.000 122.815 122.820 -0.008 0.000 2.254 308 A HA 0.000 4.320 4.320 0.000 0.000 0.244 308 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 308 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 308 A HN 0.000 nan 8.150 nan 0.000 0.486