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_A 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 VLTDA 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 0.051 0.000 1.382 2 E CA 0.000 56.424 56.400 0.040 0.000 0.976 2 E CB 0.000 29.727 29.700 0.046 0.000 0.812 3 K N 3.599 124.024 120.400 0.042 0.000 2.218 3 K HA 0.462 4.782 4.320 0.000 0.000 0.276 3 K C -0.405 176.224 176.600 0.047 0.000 1.022 3 K CA -0.191 56.122 56.287 0.044 0.000 0.946 3 K CB 0.567 33.090 32.500 0.038 0.000 1.000 3 K HN 0.363 nan 8.250 nan 0.000 0.468 4 I N 3.515 124.110 120.570 0.041 0.000 2.740 4 I HA 0.294 4.464 4.170 0.000 0.000 0.303 4 I C -1.054 175.088 176.117 0.043 0.000 1.044 4 I CA -1.327 59.990 61.300 0.029 0.000 1.064 4 I CB 1.744 39.734 38.000 -0.017 0.000 1.249 4 I HN 0.396 nan 8.210 nan 0.000 0.433 5 L N 5.493 126.761 121.223 0.075 0.000 2.341 5 L HA 0.569 4.909 4.340 0.000 0.000 0.278 5 L C -0.610 176.319 176.870 0.099 0.000 1.005 5 L CA -0.242 54.685 54.840 0.146 0.000 0.818 5 L CB 1.542 43.758 42.059 0.263 0.000 1.259 5 L HN 0.342 nan 8.230 nan 0.000 0.418 6 I N 5.047 125.671 120.570 0.090 0.000 2.433 6 I HA 0.559 4.729 4.170 0.000 0.000 0.292 6 I C -0.953 175.226 176.117 0.104 0.000 1.001 6 I CA -0.631 60.651 61.300 -0.030 0.000 1.119 6 I CB 1.290 39.280 38.000 -0.015 0.000 1.289 6 I HN 0.514 nan 8.210 nan 0.000 0.438 7 F N 3.260 123.255 119.950 0.075 0.000 2.693 7 F HA 0.853 5.380 4.527 0.000 0.000 0.309 7 F C -0.107 175.759 175.800 0.110 0.000 1.129 7 F CA -0.886 57.153 58.000 0.065 0.000 0.948 7 F CB 0.578 39.606 39.000 0.047 0.000 1.315 7 F HN 0.430 nan 8.300 nan 0.000 0.447 8 G N -0.570 108.389 108.800 0.264 0.000 2.606 8 G HA2 0.520 4.480 3.960 0.000 0.000 0.262 8 G HA3 0.520 4.480 3.960 0.000 0.000 0.262 8 G C -0.938 173.833 174.900 -0.215 0.000 1.394 8 G CA -0.374 44.771 45.100 0.075 0.000 1.044 8 G HN 1.102 nan 8.290 nan 0.000 0.553 9 H N -1.383 117.412 119.070 -0.460 0.000 2.408 9 H HA 0.477 5.033 4.556 0.000 0.000 0.352 9 H C 0.439 175.634 175.328 -0.221 0.000 1.607 9 H CA -0.426 55.260 56.048 -0.604 0.000 1.445 9 H CB 0.065 29.540 29.762 -0.478 0.000 1.664 9 H HN 0.419 nan 8.280 nan 0.000 0.605 10 Q N -0.358 119.490 119.800 0.081 0.000 2.316 10 Q HA 0.135 4.475 4.340 0.000 0.000 0.215 10 Q C -0.134 175.971 176.000 0.174 0.000 1.020 10 Q CA -0.670 55.171 55.803 0.064 0.000 0.970 10 Q CB 0.367 29.117 28.738 0.019 0.000 1.187 10 Q HN 0.665 nan 8.270 nan 0.000 0.546 11 N N 0.783 119.533 118.700 0.083 0.000 2.669 11 N HA -0.118 4.622 4.740 0.000 0.000 0.266 11 N C -2.483 173.123 175.510 0.160 0.000 1.024 11 N CA 0.362 53.465 53.050 0.088 0.000 0.766 11 N CB -1.308 37.216 38.487 0.060 0.000 0.898 11 N HN 0.449 nan 8.380 nan 0.000 0.548 12 P HA -0.019 nan 4.420 nan 0.000 0.260 12 P C -0.068 177.262 177.300 0.050 0.000 1.185 12 P CA 0.451 63.543 63.100 -0.014 0.000 0.763 12 P CB 0.489 32.159 31.700 -0.049 0.000 0.776 13 D N 1.419 121.863 120.400 0.074 0.000 2.387 13 D HA 0.137 4.777 4.640 0.000 0.000 0.255 13 D C 0.999 177.333 176.300 0.055 0.000 1.081 13 D CA -0.709 53.355 54.000 0.107 0.000 0.994 13 D CB -0.425 40.493 40.800 0.196 0.000 1.127 13 D HN 0.129 nan 8.370 nan 0.000 0.513 14 T N -0.713 113.882 114.554 0.068 0.000 2.897 14 T HA -0.153 4.197 4.350 0.000 0.000 0.271 14 T C 1.002 175.736 174.700 0.057 0.000 1.084 14 T CA 1.434 63.572 62.100 0.064 0.000 1.123 14 T CB -0.216 68.695 68.868 0.072 0.000 0.865 14 T HN 0.471 nan 8.240 nan 0.000 0.496 15 D N 0.776 121.218 120.400 0.070 0.000 2.120 15 D HA -0.043 4.597 4.640 0.000 0.000 0.202 15 D C 2.292 178.618 176.300 0.044 0.000 0.972 15 D CA 1.016 55.062 54.000 0.075 0.000 0.837 15 D CB -0.370 40.519 40.800 0.147 0.000 0.989 15 D HN 0.176 nan 8.370 nan 0.000 0.469 16 T N 0.605 115.147 114.554 -0.019 0.000 2.803 16 T HA -0.084 4.266 4.350 0.000 0.000 0.269 16 T C 1.794 176.468 174.700 -0.044 0.000 1.052 16 T CA 0.564 62.591 62.100 -0.122 0.000 1.136 16 T CB 0.075 68.650 68.868 -0.489 0.000 0.864 16 T HN 0.132 nan 8.240 nan 0.000 0.467 17 I N 0.428 120.990 120.570 -0.013 0.000 2.296 17 I HA -0.042 4.128 4.170 0.000 0.000 0.242 17 I C 2.690 178.831 176.117 0.041 0.000 1.087 17 I CA 0.763 62.075 61.300 0.021 0.000 1.393 17 I CB -1.397 36.622 38.000 0.031 0.000 1.093 17 I HN 0.312 nan 8.210 nan 0.000 0.421 18 C N 0.543 119.869 119.300 0.043 0.000 2.429 18 C HA -0.099 4.361 4.460 0.000 0.000 0.277 18 C C 3.153 178.173 174.990 0.049 0.000 1.262 18 C CA 0.967 60.010 59.018 0.042 0.000 1.733 18 C CB -0.986 26.773 27.740 0.032 0.000 2.010 18 C HN 0.485 nan 8.230 nan 0.000 0.483 19 S N 0.826 116.556 115.700 0.049 0.000 2.399 19 S HA -0.080 4.390 4.470 0.000 0.000 0.231 19 S C 2.128 176.782 174.600 0.091 0.000 1.022 19 S CA 1.219 59.455 58.200 0.061 0.000 0.983 19 S CB -0.364 62.861 63.200 0.041 0.000 0.803 19 S HN 0.712 nan 8.310 nan 0.000 0.480 20 A N 1.455 124.322 122.820 0.080 0.000 1.898 20 A HA -0.001 4.319 4.320 0.000 0.000 0.216 20 A C 2.028 179.670 177.584 0.096 0.000 1.181 20 A CA 1.049 53.143 52.037 0.095 0.000 0.620 20 A CB -0.602 18.454 19.000 0.092 0.000 0.819 20 A HN 0.486 nan 8.150 nan 0.000 0.442 21 I N -0.314 120.304 120.570 0.081 0.000 2.252 21 I HA -0.254 3.916 4.170 0.000 0.000 0.245 21 I C 2.990 179.162 176.117 0.092 0.000 1.102 21 I CA 0.966 62.310 61.300 0.073 0.000 1.385 21 I CB -0.389 37.646 38.000 0.059 0.000 1.064 21 I HN 0.363 nan 8.210 nan 0.000 0.414 22 A N 0.365 123.255 122.820 0.117 0.000 1.858 22 A HA -0.293 4.027 4.320 0.000 0.000 0.216 22 A C 2.318 180.050 177.584 0.247 0.000 1.190 22 A CA 1.687 53.836 52.037 0.186 0.000 0.617 22 A CB -1.143 17.967 19.000 0.184 0.000 0.827 22 A HN 0.476 nan 8.150 nan 0.000 0.443 23 Y N 0.641 120.957 120.300 0.026 0.000 2.352 23 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 23 Y C 2.616 178.469 175.900 -0.078 0.000 1.136 23 Y CA 0.449 58.512 58.100 -0.062 0.000 1.227 23 Y CB -0.641 37.770 38.460 -0.082 0.000 0.991 23 Y HN 0.319 nan 8.280 nan 0.000 0.545 24 A N -0.415 122.385 122.820 -0.033 0.000 1.930 24 A HA -0.179 4.141 4.320 0.000 0.000 0.217 24 A C 2.013 179.545 177.584 -0.088 0.000 1.175 24 A CA 1.773 53.741 52.037 -0.116 0.000 0.627 24 A CB -0.891 18.095 19.000 -0.024 0.000 0.815 24 A HN 0.493 nan 8.150 nan 0.000 0.443 25 D N -0.200 120.202 120.400 0.004 0.000 2.084 25 D HA -0.169 4.471 4.640 0.000 0.000 0.194 25 D C 1.862 178.160 176.300 -0.003 0.000 0.990 25 D CA 1.365 55.392 54.000 0.046 0.000 0.826 25 D CB -0.273 40.612 40.800 0.141 0.000 0.971 25 D HN 0.295 nan 8.370 nan 0.000 0.453 26 L N -0.044 121.135 121.223 -0.073 0.000 2.013 26 L HA -0.222 4.118 4.340 0.000 0.000 0.212 26 L C 2.299 179.023 176.870 -0.243 0.000 1.073 26 L CA 1.480 56.146 54.840 -0.290 0.000 0.753 26 L CB -0.328 41.394 42.059 -0.562 0.000 0.890 26 L HN 0.105 nan 8.230 nan 0.000 0.432 27 K N -0.012 120.166 120.400 -0.370 0.000 2.026 27 K HA -0.156 4.164 4.320 0.000 0.000 0.208 27 K C 1.803 178.396 176.600 -0.012 0.000 1.048 27 K CA 1.361 57.444 56.287 -0.339 0.000 0.929 27 K CB -0.530 31.621 32.500 -0.582 0.000 0.713 27 K HN 0.469 nan 8.250 nan 0.000 0.439 28 N N 0.980 119.662 118.700 -0.030 0.000 2.142 28 N HA -0.115 4.625 4.740 0.000 0.000 0.186 28 N C 1.483 177.011 175.510 0.031 0.000 1.023 28 N CA 0.859 53.927 53.050 0.029 0.000 0.852 28 N CB -0.061 38.433 38.487 0.011 0.000 0.998 28 N HN 0.125 nan 8.380 nan 0.000 0.424 29 K N 0.934 121.345 120.400 0.018 0.000 2.360 29 K HA 0.023 4.343 4.320 0.000 0.000 0.201 29 K C 1.443 178.056 176.600 0.022 0.000 1.046 29 K CA 0.363 56.665 56.287 0.025 0.000 0.945 29 K CB -0.082 32.445 32.500 0.044 0.000 0.750 29 K HN 0.299 nan 8.250 nan 0.000 0.464 30 L N -0.114 121.139 121.223 0.051 0.000 2.653 30 L HA 0.136 4.476 4.340 0.000 0.000 0.231 30 L C 0.797 177.664 176.870 -0.006 0.000 1.153 30 L CA 0.143 55.028 54.840 0.075 0.000 0.933 30 L CB 0.057 42.212 42.059 0.161 0.000 1.175 30 L HN 0.314 nan 8.230 nan 0.000 0.473 31 G N -0.619 108.150 108.800 -0.051 0.000 2.131 31 G HA2 -0.270 3.690 3.960 0.000 0.000 0.223 31 G HA3 -0.270 3.690 3.960 0.000 0.000 0.223 31 G C -0.003 174.676 174.900 -0.368 0.000 0.990 31 G CA -0.386 44.583 45.100 -0.218 0.000 0.671 31 G HN 0.166 nan 8.290 nan 0.000 0.521 32 F N -0.198 119.701 119.950 -0.085 0.000 2.461 32 F HA 0.703 5.230 4.527 0.000 0.000 0.337 32 F C 0.716 176.473 175.800 -0.072 0.000 1.079 32 F CA -1.228 56.720 58.000 -0.086 0.000 1.032 32 F CB 0.982 39.909 39.000 -0.122 0.000 1.327 32 F HN -0.019 nan 8.300 nan 0.000 0.491 33 N N 0.666 119.461 118.700 0.160 0.000 2.898 33 N HA 0.544 5.284 4.740 0.000 0.000 0.245 33 N C -1.556 173.987 175.510 0.055 0.000 1.185 33 N CA -0.077 53.016 53.050 0.071 0.000 0.879 33 N CB 0.495 39.010 38.487 0.045 0.000 1.157 33 N HN 0.699 nan 8.380 nan 0.000 0.503 34 A N 1.495 124.331 122.820 0.026 0.000 2.356 34 A HA 0.703 5.023 4.320 0.000 0.000 0.323 34 A C -0.709 176.876 177.584 0.002 0.000 1.119 34 A CA -0.672 51.359 52.037 -0.011 0.000 0.790 34 A CB 1.231 20.177 19.000 -0.090 0.000 1.273 34 A HN 0.534 nan 8.150 nan 0.000 0.452 35 E N 1.534 121.745 120.200 0.017 0.000 2.256 35 E HA 0.500 4.850 4.350 0.000 0.000 0.268 35 E C -2.913 173.721 176.600 0.056 0.000 0.877 35 E CA -2.118 54.303 56.400 0.035 0.000 0.757 35 E CB 2.376 32.102 29.700 0.043 0.000 1.183 35 E HN 0.357 nan 8.360 nan 0.000 0.418 36 P HA 0.173 nan 4.420 nan 0.000 0.276 36 P C -1.140 176.218 177.300 0.096 0.000 1.230 36 P CA -0.304 62.844 63.100 0.079 0.000 0.776 36 P CB 1.066 32.805 31.700 0.065 0.000 0.888 37 V N 3.541 123.540 119.914 0.142 0.000 3.049 37 V HA 0.567 4.687 4.120 0.000 0.000 0.309 37 V C -0.134 176.029 176.094 0.117 0.000 1.148 37 V CA -0.806 61.565 62.300 0.120 0.000 0.990 37 V CB 2.625 34.528 31.823 0.133 0.000 1.039 37 V HN 0.562 nan 8.190 nan 0.000 0.430 38 R N 3.007 123.530 120.500 0.039 0.000 2.778 38 R HA 0.731 5.071 4.340 0.000 0.000 0.277 38 R C -0.749 175.517 176.300 -0.057 0.000 0.977 38 R CA -0.822 55.284 56.100 0.009 0.000 0.950 38 R CB 1.630 31.934 30.300 0.008 0.000 1.165 38 R HN 0.569 nan 8.270 nan 0.000 0.474 39 L N 0.471 121.649 121.223 -0.074 0.000 2.693 39 L HA 0.414 4.754 4.340 0.000 0.000 0.235 39 L C 0.598 177.432 176.870 -0.061 0.000 1.127 39 L CA 0.123 54.897 54.840 -0.110 0.000 0.914 39 L CB 0.751 42.724 42.059 -0.143 0.000 1.193 39 L HN 0.988 nan 8.230 nan 0.000 0.502 40 G N -1.034 107.745 108.800 -0.035 0.000 2.650 40 G HA2 0.438 4.398 3.960 0.000 0.000 0.310 40 G HA3 0.438 4.398 3.960 0.000 0.000 0.310 40 G C -1.637 173.260 174.900 -0.005 0.000 1.270 40 G CA -0.487 44.604 45.100 -0.017 0.000 0.810 40 G HN -0.135 nan 8.290 nan 0.000 0.493 41 Q N -0.368 119.435 119.800 0.004 0.000 2.327 41 Q HA 0.503 4.843 4.340 0.000 0.000 0.254 41 Q C 0.077 176.088 176.000 0.019 0.000 0.952 41 Q CA -0.298 55.512 55.803 0.011 0.000 0.884 41 Q CB 1.776 30.522 28.738 0.013 0.000 1.224 41 Q HN 0.311 nan 8.270 nan 0.000 0.422 42 V N 3.521 123.450 119.914 0.024 0.000 2.408 42 V HA 0.150 4.270 4.120 0.000 0.000 0.267 42 V C 0.168 176.285 176.094 0.039 0.000 1.047 42 V CA -0.885 61.435 62.300 0.033 0.000 0.937 42 V CB 0.016 31.863 31.823 0.040 0.000 0.999 42 V HN 0.849 nan 8.190 nan 0.000 0.472 43 N N 4.288 123.013 118.700 0.042 0.000 2.317 43 N HA 0.212 4.952 4.740 0.000 0.000 0.245 43 N C 1.441 176.982 175.510 0.052 0.000 1.294 43 N CA 0.218 53.293 53.050 0.042 0.000 0.924 43 N CB 0.488 38.999 38.487 0.039 0.000 1.186 43 N HN 0.453 nan 8.380 nan 0.000 0.495 44 G N -0.794 108.034 108.800 0.047 0.000 2.442 44 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 44 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 44 G C 1.123 176.069 174.900 0.078 0.000 1.141 44 G CA 0.868 46.004 45.100 0.059 0.000 0.763 44 G HN 0.818 nan 8.290 nan 0.000 0.554 45 E N -0.079 120.152 120.200 0.053 0.000 2.031 45 E HA -0.148 4.202 4.350 0.000 0.000 0.193 45 E C 2.610 179.280 176.600 0.116 0.000 0.994 45 E CA 1.641 58.072 56.400 0.051 0.000 0.800 45 E CB -0.187 29.524 29.700 0.019 0.000 0.752 45 E HN 0.384 nan 8.360 nan 0.000 0.447 46 T N 1.410 116.025 114.554 0.101 0.000 2.720 46 T HA -0.179 4.171 4.350 0.000 0.000 0.268 46 T C 1.833 176.621 174.700 0.146 0.000 1.037 46 T CA 1.134 63.305 62.100 0.118 0.000 1.144 46 T CB -0.207 68.711 68.868 0.083 0.000 0.864 46 T HN 0.153 nan 8.240 nan 0.000 0.444 47 Q N 0.275 120.153 119.800 0.130 0.000 2.014 47 Q HA -0.163 4.177 4.340 0.000 0.000 0.207 47 Q C 2.056 178.158 176.000 0.169 0.000 0.993 47 Q CA 1.838 57.717 55.803 0.127 0.000 0.850 47 Q CB -0.869 27.933 28.738 0.106 0.000 0.916 47 Q HN 0.692 nan 8.270 nan 0.000 0.417 48 Y N 0.828 121.178 120.300 0.083 0.000 2.139 48 Y HA -0.339 4.211 4.550 0.000 0.000 0.282 48 Y C 2.177 178.206 175.900 0.214 0.000 1.179 48 Y CA 2.237 60.400 58.100 0.106 0.000 1.161 48 Y CB -0.379 38.100 38.460 0.032 0.000 0.970 48 Y HN 0.169 nan 8.280 nan 0.000 0.511 49 A N -0.072 122.961 122.820 0.354 0.000 1.898 49 A HA -0.110 4.210 4.320 0.000 0.000 0.216 49 A C 2.293 180.099 177.584 0.370 0.000 1.181 49 A CA 1.597 53.909 52.037 0.459 0.000 0.620 49 A CB -1.029 18.231 19.000 0.434 0.000 0.819 49 A HN 0.549 nan 8.150 nan 0.000 0.442 50 L N -0.378 120.981 121.223 0.228 0.000 2.017 50 L HA -0.205 4.135 4.340 0.000 0.000 0.208 50 L C 2.180 179.132 176.870 0.136 0.000 1.073 50 L CA 1.625 56.568 54.840 0.171 0.000 0.745 50 L CB -0.688 41.440 42.059 0.114 0.000 0.894 50 L HN 0.391 nan 8.230 nan 0.000 0.432 51 D N -0.851 119.593 120.400 0.073 0.000 2.084 51 D HA -0.232 4.408 4.640 0.000 0.000 0.196 51 D C 1.975 178.234 176.300 -0.068 0.000 0.985 51 D CA 1.341 55.337 54.000 -0.008 0.000 0.826 51 D CB -0.271 40.502 40.800 -0.044 0.000 0.978 51 D HN 0.293 nan 8.370 nan 0.000 0.456 52 Y N 0.454 120.598 120.300 -0.259 0.000 2.151 52 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 52 Y C 1.440 177.077 175.900 -0.438 0.000 1.166 52 Y CA 1.564 59.410 58.100 -0.422 0.000 1.163 52 Y CB -0.245 37.894 38.460 -0.536 0.000 0.974 52 Y HN -0.137 nan 8.280 nan 0.000 0.511 53 F N 0.813 120.846 119.950 0.138 0.000 2.660 53 F HA 0.228 4.755 4.527 0.000 0.000 0.297 53 F C 0.328 176.129 175.800 0.001 0.000 1.132 53 F CA -0.345 57.697 58.000 0.069 0.000 1.372 53 F CB -0.302 38.750 39.000 0.086 0.000 1.003 53 F HN -0.216 nan 8.300 nan 0.000 0.524 54 K N 1.233 121.675 120.400 0.069 0.000 3.730 54 K HA -0.219 4.101 4.320 0.000 0.000 0.276 54 K C -0.620 176.022 176.600 0.071 0.000 0.904 54 K CA 0.235 56.543 56.287 0.036 0.000 0.741 54 K CB -1.075 31.425 32.500 -0.000 0.000 1.542 54 K HN 0.250 nan 8.250 nan 0.000 0.446 55 Q N 1.115 120.968 119.800 0.089 0.000 2.353 55 Q HA 0.239 4.579 4.340 0.000 0.000 0.268 55 Q C -0.436 175.601 176.000 0.061 0.000 1.045 55 Q CA -0.824 55.026 55.803 0.079 0.000 0.811 55 Q CB 2.084 30.881 28.738 0.099 0.000 1.305 55 Q HN 0.214 nan 8.270 nan 0.000 0.447 56 E N 0.750 120.979 120.200 0.047 0.000 2.392 56 E HA 0.059 4.409 4.350 0.000 0.000 0.264 56 E C -0.552 176.074 176.600 0.043 0.000 1.024 56 E CA 0.274 56.697 56.400 0.039 0.000 0.903 56 E CB 0.753 30.472 29.700 0.032 0.000 0.963 56 E HN 0.429 nan 8.360 nan 0.000 0.432 57 S N 5.791 121.515 115.700 0.040 0.000 2.465 57 S HA 0.192 4.662 4.470 0.000 0.000 0.280 57 S C -2.119 172.502 174.600 0.036 0.000 1.232 57 S CA -1.437 56.787 58.200 0.040 0.000 1.066 57 S CB 0.117 63.339 63.200 0.036 0.000 0.929 57 S HN 0.377 nan 8.310 nan 0.000 0.494 58 P HA -0.047 nan 4.420 nan 0.000 0.264 58 P C -0.226 177.092 177.300 0.031 0.000 1.179 58 P CA -0.101 63.023 63.100 0.040 0.000 0.763 58 P CB 0.332 32.062 31.700 0.050 0.000 0.806 59 R N 1.942 122.460 120.500 0.029 0.000 2.538 59 R HA 0.034 4.374 4.340 0.000 0.000 0.282 59 R C 0.201 176.505 176.300 0.006 0.000 1.009 59 R CA -0.391 55.720 56.100 0.018 0.000 1.063 59 R CB -0.106 30.206 30.300 0.019 0.000 0.945 59 R HN 0.397 nan 8.270 nan 0.000 0.414 60 L N 5.174 126.395 121.223 -0.003 0.000 2.380 60 L HA 0.257 4.597 4.340 0.000 0.000 0.273 60 L C -0.886 175.964 176.870 -0.034 0.000 1.138 60 L CA 0.336 55.164 54.840 -0.019 0.000 0.832 60 L CB 1.386 43.436 42.059 -0.016 0.000 1.124 60 L HN 0.349 nan 8.230 nan 0.000 0.454 61 V N 5.068 124.943 119.914 -0.065 0.000 2.925 61 V HA 0.374 4.494 4.120 0.000 0.000 0.311 61 V C 0.167 176.193 176.094 -0.112 0.000 1.104 61 V CA -0.425 61.822 62.300 -0.088 0.000 0.954 61 V CB 2.077 33.828 31.823 -0.118 0.000 1.022 61 V HN 0.930 nan 8.190 nan 0.000 0.427 62 E N 0.887 121.032 120.200 -0.092 0.000 2.399 62 E HA 0.186 4.536 4.350 0.000 0.000 0.205 62 E C 0.033 176.577 176.600 -0.093 0.000 0.906 62 E CA 0.559 56.909 56.400 -0.084 0.000 0.998 62 E CB 1.148 30.818 29.700 -0.050 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 -0.087 0.000 2.843 63 T HA 0.674 5.024 4.350 0.000 0.000 0.302 63 T C 0.160 174.824 174.700 -0.060 0.000 1.232 63 T CA -0.469 61.591 62.100 -0.067 0.000 1.009 63 T CB 1.851 70.702 68.868 -0.029 0.000 1.254 63 T HN -0.080 nan 8.240 nan 0.000 0.504 64 A N 0.216 123.023 122.820 -0.022 0.000 2.066 64 A HA 0.748 5.068 4.320 0.000 0.000 0.198 64 A C 2.272 179.885 177.584 0.048 0.000 1.405 64 A CA 0.823 52.876 52.037 0.027 0.000 0.973 64 A CB -0.911 18.148 19.000 0.098 0.000 1.026 64 A HN 1.313 nan 8.150 nan 0.000 0.474 65 A N 2.145 124.992 122.820 0.045 0.000 1.997 65 A HA -0.294 4.026 4.320 0.000 0.000 0.221 65 A C 1.679 179.283 177.584 0.032 0.000 1.172 65 A CA 2.348 54.410 52.037 0.042 0.000 0.645 65 A CB -1.064 17.957 19.000 0.035 0.000 0.813 65 A HN 0.840 nan 8.150 nan 0.000 0.454 66 N N -0.759 117.955 118.700 0.023 0.000 2.396 66 N HA -0.081 4.659 4.740 0.000 0.000 0.180 66 N C 1.389 176.912 175.510 0.021 0.000 1.028 66 N CA 1.508 54.569 53.050 0.018 0.000 0.893 66 N CB -0.210 38.283 38.487 0.010 0.000 0.967 66 N HN 0.686 nan 8.380 nan 0.000 0.440 67 E N -0.357 119.859 120.200 0.028 0.000 2.206 67 E HA 0.104 4.454 4.350 0.000 0.000 0.195 67 E C 0.289 176.913 176.600 0.040 0.000 0.935 67 E CA 0.559 56.978 56.400 0.032 0.000 0.875 67 E CB 0.626 30.347 29.700 0.034 0.000 0.841 67 E HN 0.296 nan 8.360 nan 0.000 0.477 68 V N -2.133 117.812 119.914 0.052 0.000 3.156 68 V HA 0.367 4.488 4.120 0.000 0.000 0.311 68 V C -0.214 175.914 176.094 0.057 0.000 1.208 68 V CA -0.862 61.471 62.300 0.056 0.000 1.063 68 V CB 1.735 33.601 31.823 0.071 0.000 1.098 68 V HN -0.030 nan 8.190 nan 0.000 0.452 69 N N -0.251 118.481 118.700 0.054 0.000 2.348 69 N HA 0.417 5.157 4.740 0.000 0.000 0.183 69 N C 0.497 176.042 175.510 0.058 0.000 1.094 69 N CA 0.574 53.655 53.050 0.051 0.000 0.885 69 N CB 0.947 39.458 38.487 0.041 0.000 1.065 69 N HN 0.984 nan 8.380 nan 0.000 0.472 70 G N 0.988 109.824 108.800 0.060 0.000 2.591 70 G HA2 0.548 4.508 3.960 0.000 0.000 0.306 70 G HA3 0.548 4.508 3.960 0.000 0.000 0.306 70 G C -0.883 174.053 174.900 0.060 0.000 1.334 70 G CA -0.434 44.699 45.100 0.056 0.000 0.981 70 G HN -0.013 nan 8.290 nan 0.000 0.491 71 V N -0.540 119.404 119.914 0.051 0.000 3.074 71 V HA 0.809 4.929 4.120 0.000 0.000 0.314 71 V C -0.597 175.436 176.094 -0.102 0.000 1.117 71 V CA -1.316 60.990 62.300 0.010 0.000 1.014 71 V CB 1.984 33.868 31.823 0.102 0.000 1.057 71 V HN 0.663 nan 8.190 nan 0.000 0.438 72 I N 2.565 123.002 120.570 -0.222 0.000 2.436 72 I HA 0.469 4.639 4.170 0.000 0.000 0.289 72 I C -0.791 175.092 176.117 -0.389 0.000 1.010 72 I CA -0.581 60.593 61.300 -0.210 0.000 1.098 72 I CB 1.947 39.878 38.000 -0.115 0.000 1.266 72 I HN 0.486 nan 8.210 nan 0.000 0.434 73 L N 7.092 128.105 121.223 -0.350 0.000 2.295 73 L HA 0.627 4.967 4.340 0.000 0.000 0.285 73 L C -0.363 176.331 176.870 -0.292 0.000 1.035 73 L CA -0.934 53.650 54.840 -0.426 0.000 0.806 73 L CB 1.621 43.346 42.059 -0.556 0.000 1.214 73 L HN 0.351 nan 8.230 nan 0.000 0.426 74 V N -1.322 118.515 119.914 -0.127 0.000 2.735 74 V HA 0.528 4.648 4.120 0.000 0.000 0.310 74 V C -0.069 176.105 176.094 0.133 0.000 1.061 74 V CA -0.598 61.676 62.300 -0.043 0.000 0.913 74 V CB 1.587 33.407 31.823 -0.005 0.000 1.005 74 V HN 0.871 nan 8.190 nan 0.000 0.428 75 D N 1.420 121.901 120.400 0.136 0.000 3.012 75 D HA -0.185 4.455 4.640 0.000 0.000 0.222 75 D C -0.079 176.407 176.300 0.309 0.000 1.167 75 D CA 2.107 56.286 54.000 0.299 0.000 0.854 75 D CB -1.214 39.761 40.800 0.291 0.000 1.107 75 D HN 1.696 nan 8.370 nan 0.000 0.421 76 H N -2.897 116.155 119.070 -0.029 0.000 2.919 76 H HA 0.322 4.878 4.556 0.000 0.000 0.270 76 H C -0.041 175.200 175.328 -0.145 0.000 1.412 76 H CA -0.053 55.930 56.048 -0.109 0.000 1.261 76 H CB -0.128 29.633 29.762 -0.003 0.000 1.850 76 H HN 0.087 nan 8.280 nan 0.000 0.478 77 N N -0.692 117.854 118.700 -0.256 0.000 1.963 77 N HA 0.036 4.776 4.740 0.000 0.000 0.244 77 N C -0.992 174.530 175.510 0.018 0.000 1.288 77 N CA -0.216 52.612 53.050 -0.370 0.000 0.800 77 N CB 0.694 38.851 38.487 -0.549 0.000 1.293 77 N HN 0.509 nan 8.380 nan 0.000 0.483 78 E N 1.384 121.645 120.200 0.103 0.000 2.376 78 E HA 0.123 4.473 4.350 0.000 0.000 0.266 78 E C 0.329 177.055 176.600 0.209 0.000 1.009 78 E CA -0.235 56.264 56.400 0.165 0.000 0.902 78 E CB 1.187 30.940 29.700 0.089 0.000 0.972 78 E HN 0.249 nan 8.360 nan 0.000 0.439 79 R N 2.646 123.270 120.500 0.207 0.000 2.136 79 R HA -0.313 4.027 4.340 0.000 0.000 0.242 79 R C 2.129 178.517 176.300 0.146 0.000 1.131 79 R CA 2.298 58.507 56.100 0.182 0.000 0.937 79 R CB -0.407 29.969 30.300 0.126 0.000 0.863 79 R HN 0.554 nan 8.270 nan 0.000 0.435 80 Q N 0.789 120.649 119.800 0.099 0.000 2.197 80 Q HA -0.219 4.121 4.340 0.000 0.000 0.207 80 Q C 1.766 177.803 176.000 0.062 0.000 0.984 80 Q CA 1.675 57.517 55.803 0.065 0.000 0.869 80 Q CB -0.273 28.488 28.738 0.038 0.000 0.906 80 Q HN 0.498 nan 8.270 nan 0.000 0.426 81 Q N -0.074 119.776 119.800 0.084 0.000 2.389 81 Q HA 0.128 4.468 4.340 0.000 0.000 0.204 81 Q C 0.693 176.729 176.000 0.059 0.000 0.944 81 Q CA 0.243 56.074 55.803 0.047 0.000 0.908 81 Q CB 0.363 29.117 28.738 0.027 0.000 1.002 81 Q HN 0.240 nan 8.270 nan 0.000 0.493 82 S N -0.260 115.565 115.700 0.208 0.000 2.646 82 S HA 0.281 4.751 4.470 0.000 0.000 0.273 82 S C 0.229 174.933 174.600 0.173 0.000 1.168 82 S CA -0.734 57.658 58.200 0.319 0.000 1.013 82 S CB 0.309 63.810 63.200 0.502 0.000 1.098 82 S HN 0.267 nan 8.310 nan 0.000 0.544 83 I N 1.520 122.206 120.570 0.193 0.000 2.993 83 I HA 0.056 4.226 4.170 0.000 0.000 0.286 83 I C 1.618 177.752 176.117 0.028 0.000 1.215 83 I CA 0.159 61.448 61.300 -0.017 0.000 1.393 83 I CB 0.526 38.406 38.000 -0.200 0.000 1.371 83 I HN 0.808 nan 8.210 nan 0.000 0.602 84 K N 3.116 123.505 120.400 -0.018 0.000 1.991 84 K HA -0.211 4.109 4.320 0.000 0.000 0.212 84 K C 0.846 177.460 176.600 0.024 0.000 1.049 84 K CA 2.172 58.461 56.287 0.003 0.000 0.932 84 K CB -0.154 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 0.867 121.278 120.400 0.019 0.000 2.690 85 D HA -0.057 4.583 4.640 0.000 0.000 0.236 85 D C 1.263 177.603 176.300 0.066 0.000 1.218 85 D CA -0.119 53.902 54.000 0.035 0.000 0.829 85 D CB 0.069 40.883 40.800 0.022 0.000 1.009 85 D HN 0.249 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 -0.237 3.933 4.170 0.000 0.000 0.251 86 I C 1.947 178.129 176.117 0.108 0.000 1.129 86 I CA 1.350 62.738 61.300 0.146 0.000 1.402 86 I CB -0.022 38.094 38.000 0.195 0.000 1.069 86 I HN -0.074 nan 8.210 nan 0.000 0.424 87 E N 0.781 121.026 120.200 0.074 0.000 2.204 87 E HA -0.205 4.145 4.350 0.000 0.000 0.195 87 E C 1.730 178.354 176.600 0.041 0.000 0.990 87 E CA 1.195 57.623 56.400 0.046 0.000 0.821 87 E CB -0.112 29.607 29.700 0.032 0.000 0.750 87 E HN 0.610 nan 8.360 nan 0.000 0.477 88 E N -0.521 119.708 120.200 0.049 0.000 2.465 88 E HA 0.064 4.414 4.350 0.000 0.000 0.191 88 E C -0.192 176.439 176.600 0.052 0.000 1.053 88 E CA -0.002 56.423 56.400 0.042 0.000 0.869 88 E CB 0.675 30.397 29.700 0.036 0.000 0.977 88 E HN 0.106 nan 8.360 nan 0.000 0.483 89 V N -2.318 117.638 119.914 0.070 0.000 3.141 89 V HA 0.366 4.487 4.120 0.000 0.000 0.312 89 V C -0.666 175.472 176.094 0.073 0.000 1.157 89 V CA -1.317 61.029 62.300 0.078 0.000 1.041 89 V CB 1.875 33.766 31.823 0.113 0.000 1.071 89 V HN -0.108 nan 8.190 nan 0.000 0.441 90 Q N 0.786 120.627 119.800 0.068 0.000 2.278 90 Q HA 0.572 4.912 4.340 0.000 0.000 0.257 90 Q C -1.199 174.845 176.000 0.074 0.000 0.928 90 Q CA -0.620 55.219 55.803 0.060 0.000 0.932 90 Q CB 1.863 30.630 28.738 0.048 0.000 1.221 90 Q HN 0.774 nan 8.270 nan 0.000 0.434 91 V N 6.678 126.647 119.914 0.092 0.000 2.370 91 V HA -0.037 4.083 4.120 0.000 0.000 0.257 91 V C 1.037 177.192 176.094 0.101 0.000 1.064 91 V CA -0.091 62.277 62.300 0.114 0.000 0.975 91 V CB 0.443 32.406 31.823 0.233 0.000 1.067 91 V HN 0.894 nan 8.190 nan 0.000 0.485 92 L N 4.154 125.410 121.223 0.054 0.000 2.093 92 L HA 0.034 4.374 4.340 0.000 0.000 0.208 92 L C 1.145 178.061 176.870 0.077 0.000 1.085 92 L CA 1.331 56.200 54.840 0.048 0.000 0.755 92 L CB -0.667 41.390 42.059 -0.003 0.000 0.904 92 L HN 0.915 nan 8.230 nan 0.000 0.435 93 E N -3.069 117.163 120.200 0.052 0.000 2.416 93 E HA 0.552 4.902 4.350 0.000 0.000 0.280 93 E C -1.482 175.074 176.600 -0.074 0.000 1.055 93 E CA -0.773 55.672 56.400 0.075 0.000 0.825 93 E CB 1.908 31.711 29.700 0.172 0.000 1.312 93 E HN -0.299 nan 8.360 nan 0.000 0.452 94 V N 1.780 121.557 119.914 -0.229 0.000 2.569 94 V HA 0.363 4.483 4.120 0.000 0.000 0.301 94 V C -1.050 174.720 176.094 -0.539 0.000 1.044 94 V CA -0.779 61.202 62.300 -0.532 0.000 0.874 94 V CB 1.616 32.802 31.823 -1.062 0.000 1.002 94 V HN 0.578 nan 8.190 nan 0.000 0.424 95 I N 4.062 124.400 120.570 -0.386 0.000 2.354 95 I HA 0.645 4.815 4.170 0.000 0.000 0.286 95 I C -0.357 175.614 176.117 -0.243 0.000 1.007 95 I CA -0.002 61.105 61.300 -0.321 0.000 1.167 95 I CB 1.182 38.952 38.000 -0.382 0.000 1.320 95 I HN 0.744 nan 8.210 nan 0.000 0.458 96 D N 3.741 124.023 120.400 -0.196 0.000 2.664 96 D HA 0.463 5.103 4.640 0.000 0.000 0.292 96 D C -0.254 176.110 176.300 0.107 0.000 1.214 96 D CA -0.304 53.684 54.000 -0.020 0.000 0.932 96 D CB 1.265 41.990 40.800 -0.125 0.000 1.420 96 D HN 0.645 nan 8.370 nan 0.000 0.471 97 H N -1.948 117.139 119.070 0.029 0.000 2.904 97 H HA 0.466 5.022 4.556 0.000 0.000 0.242 97 H C -0.696 174.483 175.328 -0.248 0.000 1.193 97 H CA -0.459 55.519 56.048 -0.116 0.000 0.946 97 H CB -0.372 29.282 29.762 -0.181 0.000 2.135 97 H HN 0.133 nan 8.280 nan 0.000 0.652 98 H N 0.055 119.016 119.070 -0.181 0.000 2.960 98 H HA 0.446 5.002 4.556 0.000 0.000 0.302 98 H C 0.259 175.556 175.328 -0.051 0.000 1.515 98 H CA -1.078 54.877 56.048 -0.155 0.000 1.431 98 H CB 0.718 30.363 29.762 -0.194 0.000 1.890 98 H HN 0.370 nan 8.280 nan 0.000 0.762 99 R N 0.662 121.227 120.500 0.109 0.000 2.774 99 R HA 0.279 4.619 4.340 0.000 0.000 0.269 99 R C -0.759 175.577 176.300 0.060 0.000 1.068 99 R CA -0.130 56.005 56.100 0.059 0.000 1.180 99 R CB 0.201 30.527 30.300 0.043 0.000 1.077 99 R HN 0.461 nan 8.270 nan 0.000 0.513 100 I N 0.912 121.504 120.570 0.038 0.000 2.339 100 I HA 0.538 4.708 4.170 0.000 0.000 0.290 100 I C -0.248 175.902 176.117 0.054 0.000 0.994 100 I CA -0.524 60.799 61.300 0.037 0.000 1.191 100 I CB 1.621 39.603 38.000 -0.029 0.000 1.343 100 I HN 0.900 nan 8.210 nan 0.000 0.458 101 A N 4.502 127.378 122.820 0.093 0.000 2.597 101 A HA 0.432 4.752 4.320 0.000 0.000 0.292 101 A C -0.239 177.427 177.584 0.137 0.000 1.057 101 A CA -0.720 51.373 52.037 0.092 0.000 0.674 101 A CB 1.064 20.097 19.000 0.055 0.000 1.278 101 A HN 0.720 nan 8.150 nan 0.000 0.416 102 N N -1.182 117.584 118.700 0.109 0.000 2.710 102 N HA -0.190 4.550 4.740 0.000 0.000 0.249 102 N C -0.773 174.854 175.510 0.196 0.000 1.059 102 N CA 2.026 55.143 53.050 0.112 0.000 0.720 102 N CB -1.099 37.444 38.487 0.094 0.000 0.983 102 N HN 0.922 nan 8.380 nan 0.000 0.544 103 F N 0.464 120.428 119.950 0.022 0.000 2.591 103 F HA 0.604 5.131 4.527 0.000 0.000 0.309 103 F C -0.644 175.164 175.800 0.012 0.000 1.098 103 F CA -0.773 57.246 58.000 0.032 0.000 0.937 103 F CB 1.901 40.935 39.000 0.056 0.000 1.250 103 F HN 0.047 nan 8.300 nan 0.000 0.447 104 E N 2.476 122.118 120.200 -0.930 0.000 2.400 104 E HA 0.423 4.773 4.350 0.000 0.000 0.285 104 E C -1.930 174.250 176.600 -0.700 0.000 1.005 104 E CA -0.645 55.393 56.400 -0.603 0.000 0.816 104 E CB 1.944 31.485 29.700 -0.266 0.000 1.220 104 E HN 0.735 nan 8.360 nan 0.000 0.426 105 T N -0.262 114.036 114.554 -0.428 0.000 2.893 105 T HA 0.709 5.059 4.350 0.000 0.000 0.291 105 T C 0.551 175.174 174.700 -0.128 0.000 1.028 105 T CA -0.087 61.857 62.100 -0.260 0.000 0.995 105 T CB 1.739 70.524 68.868 -0.138 0.000 1.051 105 T HN 0.427 nan 8.240 nan 0.000 0.470 106 A N 0.929 123.701 122.820 -0.081 0.000 2.021 106 A HA 0.389 4.709 4.320 0.000 0.000 0.216 106 A C 0.866 178.435 177.584 -0.023 0.000 1.163 106 A CA 0.651 52.660 52.037 -0.047 0.000 0.676 106 A CB -0.381 18.599 19.000 -0.034 0.000 0.818 106 A HN 0.776 nan 8.150 nan 0.000 0.453 107 E N -1.048 119.146 120.200 -0.010 0.000 2.355 107 E HA 0.571 4.921 4.350 0.000 0.000 0.261 107 E C -2.718 173.899 176.600 0.027 0.000 0.943 107 E CA -2.203 54.204 56.400 0.011 0.000 0.806 107 E CB 1.226 30.939 29.700 0.021 0.000 1.286 107 E HN 0.013 nan 8.360 nan 0.000 0.424 108 P HA 0.324 nan 4.420 nan 0.000 0.275 108 P C -1.190 176.163 177.300 0.088 0.000 1.266 108 P CA -0.376 62.758 63.100 0.057 0.000 0.793 108 P CB 0.431 32.161 31.700 0.050 0.000 1.074 109 L N -2.091 119.204 121.223 0.120 0.000 3.041 109 L HA 0.426 4.766 4.340 0.000 0.000 0.278 109 L C -1.722 175.268 176.870 0.200 0.000 1.051 109 L CA -1.253 53.684 54.840 0.162 0.000 0.957 109 L CB -0.232 41.941 42.059 0.190 0.000 1.538 109 L HN 0.311 nan 8.230 nan 0.000 0.393 110 Y N 1.204 121.549 120.300 0.075 0.000 2.676 110 Y HA 0.550 5.100 4.550 0.000 0.000 0.338 110 Y C -1.316 174.621 175.900 0.061 0.000 1.057 110 Y CA -0.369 57.765 58.100 0.057 0.000 1.314 110 Y CB 0.372 38.839 38.460 0.012 0.000 1.164 110 Y HN 0.548 nan 8.280 nan 0.000 0.509 111 Y N 6.694 126.850 120.300 -0.240 0.000 2.335 111 Y HA 0.509 5.059 4.550 0.000 0.000 0.339 111 Y C -0.479 175.194 175.900 -0.378 0.000 0.987 111 Y CA -0.791 57.178 58.100 -0.218 0.000 1.140 111 Y CB 0.589 38.985 38.460 -0.108 0.000 1.173 111 Y HN 0.590 nan 8.280 nan 0.000 0.486 112 R N 4.889 125.195 120.500 -0.324 0.000 2.467 112 R HA 0.747 5.087 4.340 0.000 0.000 0.299 112 R C -1.927 174.292 176.300 -0.136 0.000 1.120 112 R CA -0.442 55.521 56.100 -0.228 0.000 0.940 112 R CB 0.583 30.698 30.300 -0.309 0.000 1.161 112 R HN 0.699 nan 8.270 nan 0.000 0.506 113 A N 3.702 126.537 122.820 0.025 0.000 2.342 113 A HA 0.596 4.916 4.320 0.000 0.000 0.323 113 A C -0.964 176.640 177.584 0.032 0.000 1.125 113 A CA -0.643 51.423 52.037 0.049 0.000 0.785 113 A CB 1.335 20.455 19.000 0.200 0.000 1.221 113 A HN 0.758 nan 8.150 nan 0.000 0.463 114 E N 1.781 121.997 120.200 0.027 0.000 2.317 114 E HA 0.347 4.697 4.350 0.000 0.000 0.270 114 E C -2.533 174.084 176.600 0.027 0.000 0.885 114 E CA -1.864 54.545 56.400 0.015 0.000 0.760 114 E CB 2.309 32.006 29.700 -0.005 0.000 1.227 114 E HN 0.303 nan 8.360 nan 0.000 0.434 115 P HA -0.014 nan 4.420 nan 0.000 0.261 115 P C -0.232 177.075 177.300 0.010 0.000 1.650 115 P CA 0.194 63.304 63.100 0.016 0.000 0.846 115 P CB -0.331 31.374 31.700 0.008 0.000 1.758 116 V N -3.926 115.990 119.914 0.002 0.000 3.302 116 V HA 0.762 4.882 4.120 0.000 0.000 0.316 116 V C 1.396 177.453 176.094 -0.062 0.000 1.111 116 V CA -0.276 62.003 62.300 -0.034 0.000 1.029 116 V CB 0.793 32.578 31.823 -0.064 0.000 1.170 116 V HN 0.048 nan 8.190 nan 0.000 0.452 117 G N -1.408 107.329 108.800 -0.105 0.000 3.042 117 G HA2 0.303 4.263 3.960 0.000 0.000 0.212 117 G HA3 0.303 4.263 3.960 0.000 0.000 0.212 117 G C 0.151 174.810 174.900 -0.402 0.000 1.166 117 G CA 0.795 45.819 45.100 -0.125 0.000 0.767 117 G HN 1.122 nan 8.290 nan 0.000 0.546 118 C N -0.866 118.044 119.300 -0.651 0.000 3.090 118 C HA 0.496 4.956 4.460 0.000 0.000 0.347 118 C C 1.788 176.433 174.990 -0.575 0.000 1.147 118 C CA 0.084 58.679 59.018 -0.704 0.000 1.305 118 C CB 0.856 28.446 27.740 -0.250 0.000 1.692 118 C HN 0.210 nan 8.230 nan 0.000 0.506 119 T N 2.554 116.876 114.554 -0.386 0.000 2.788 119 T HA -0.106 4.244 4.350 0.000 0.000 0.268 119 T C 1.937 176.583 174.700 -0.089 0.000 1.044 119 T CA 1.875 63.918 62.100 -0.094 0.000 1.139 119 T CB -0.244 68.672 68.868 0.080 0.000 0.867 119 T HN 1.043 nan 8.240 nan 0.000 0.454 120 A N 1.510 124.288 122.820 -0.070 0.000 2.019 120 A HA -0.125 4.195 4.320 0.000 0.000 0.219 120 A C 2.529 180.093 177.584 -0.032 0.000 1.164 120 A CA 1.885 53.902 52.037 -0.033 0.000 0.644 120 A CB -1.261 17.727 19.000 -0.021 0.000 0.805 120 A HN 0.477 nan 8.150 nan 0.000 0.449 121 T N 0.400 114.916 114.554 -0.062 0.000 2.788 121 T HA -0.106 4.244 4.350 0.000 0.000 0.268 121 T C 1.726 176.407 174.700 -0.031 0.000 1.044 121 T CA 1.577 63.652 62.100 -0.042 0.000 1.139 121 T CB -0.396 68.436 68.868 -0.061 0.000 0.867 121 T HN 0.507 nan 8.240 nan 0.000 0.454 122 I N 0.506 121.044 120.570 -0.053 0.000 2.286 122 I HA -0.070 4.100 4.170 0.000 0.000 0.245 122 I C 2.246 178.339 176.117 -0.039 0.000 1.104 122 I CA 0.971 62.242 61.300 -0.049 0.000 1.397 122 I CB -0.465 37.490 38.000 -0.075 0.000 1.072 122 I HN 0.178 nan 8.210 nan 0.000 0.417 123 L N 0.796 121.991 121.223 -0.045 0.000 2.012 123 L HA -0.265 4.075 4.340 0.000 0.000 0.210 123 L C 2.419 179.383 176.870 0.157 0.000 1.073 123 L CA 1.896 56.736 54.840 0.000 0.000 0.748 123 L CB -0.941 41.149 42.059 0.052 0.000 0.891 123 L HN 0.350 nan 8.230 nan 0.000 0.431 124 N N 0.230 119.015 118.700 0.141 0.000 2.132 124 N HA -0.175 4.565 4.740 0.000 0.000 0.191 124 N C 0.810 176.396 175.510 0.126 0.000 1.015 124 N CA 1.221 54.355 53.050 0.140 0.000 0.864 124 N CB 0.048 38.559 38.487 0.040 0.000 1.006 124 N HN 0.220 nan 8.380 nan 0.000 0.430 128 K N 1.199 121.713 120.400 0.189 0.000 2.097 128 K HA -0.130 4.190 4.320 0.000 0.000 0.205 128 K C 1.244 177.889 176.600 0.075 0.000 1.050 128 K CA 1.827 58.179 56.287 0.108 0.000 0.938 128 K CB -0.103 32.442 32.500 0.075 0.000 0.718 128 K HN 0.417 nan 8.250 nan 0.000 0.442 129 E N 0.817 121.056 120.200 0.066 0.000 2.153 129 E HA -0.124 4.226 4.350 0.000 0.000 0.194 129 E C 1.335 177.960 176.600 0.040 0.000 0.988 129 E CA 0.750 57.179 56.400 0.048 0.000 0.811 129 E CB -0.009 29.719 29.700 0.047 0.000 0.746 129 E HN 0.276 nan 8.360 nan 0.000 0.466 130 N N 1.092 119.813 118.700 0.037 0.000 2.270 130 N HA -0.040 4.700 4.740 0.000 0.000 0.198 130 N C -0.314 175.221 175.510 0.041 0.000 1.117 130 N CA 0.026 53.090 53.050 0.024 0.000 0.845 130 N CB 0.211 38.692 38.487 -0.009 0.000 0.980 130 N HN 0.065 nan 8.380 nan 0.000 0.486 131 N N 0.783 119.519 118.700 0.059 0.000 2.629 131 N HA -0.192 4.548 4.740 0.000 0.000 0.278 131 N C -1.722 173.835 175.510 0.078 0.000 1.102 131 N CA 0.313 53.401 53.050 0.064 0.000 0.759 131 N CB -0.980 37.533 38.487 0.043 0.000 0.911 131 N HN -0.121 nan 8.380 nan 0.000 0.553 132 V N 2.422 122.415 119.914 0.131 0.000 2.577 132 V HA 0.287 4.407 4.120 0.000 0.000 0.303 132 V C 0.544 176.761 176.094 0.205 0.000 1.042 132 V CA -1.015 61.385 62.300 0.167 0.000 0.872 132 V CB 1.729 33.668 31.823 0.194 0.000 0.998 132 V HN 0.445 nan 8.190 nan 0.000 0.423 133 K N 4.485 124.953 120.400 0.114 0.000 2.401 133 K HA 0.372 4.692 4.320 0.000 0.000 0.278 133 K C -0.557 176.045 176.600 0.003 0.000 1.018 133 K CA -0.198 56.117 56.287 0.048 0.000 0.981 133 K CB 0.509 33.024 32.500 0.025 0.000 0.933 133 K HN 0.611 nan 8.250 nan 0.000 0.477 134 I N 4.545 125.033 120.570 -0.138 0.000 2.312 134 I HA 0.055 4.225 4.170 0.000 0.000 0.291 134 I C 0.256 176.272 176.117 -0.170 0.000 1.031 134 I CA -0.329 60.780 61.300 -0.318 0.000 1.293 134 I CB 1.138 38.830 38.000 -0.513 0.000 1.403 134 I HN 0.649 nan 8.210 nan 0.000 0.484 135 E N 5.903 126.034 120.200 -0.115 0.000 2.414 135 E HA -0.062 4.288 4.350 0.000 0.000 0.263 135 E C 1.060 177.611 176.600 -0.081 0.000 1.000 135 E CA 0.012 56.376 56.400 -0.061 0.000 0.914 135 E CB 0.989 30.675 29.700 -0.023 0.000 0.948 135 E HN 0.466 nan 8.360 nan 0.000 0.444 136 K N 3.428 123.803 120.400 -0.042 0.000 2.052 136 K HA -0.299 4.021 4.320 0.000 0.000 0.215 136 K C 1.318 177.898 176.600 -0.034 0.000 1.053 136 K CA 1.673 57.946 56.287 -0.024 0.000 0.934 136 K CB 0.104 32.621 32.500 0.028 0.000 0.717 136 K HN 0.460 nan 8.250 nan 0.000 0.450 137 E N 0.868 121.072 120.200 0.008 0.000 2.048 137 E HA -0.248 4.102 4.350 0.000 0.000 0.202 137 E C 2.143 178.661 176.600 -0.137 0.000 1.021 137 E CA 2.073 58.489 56.400 0.027 0.000 0.825 137 E CB -0.511 29.216 29.700 0.046 0.000 0.756 137 E HN 0.700 nan 8.360 nan 0.000 0.454 138 I N -1.710 118.782 120.570 -0.131 0.000 2.439 138 I HA -0.014 4.156 4.170 0.000 0.000 0.251 138 I C 2.412 178.365 176.117 -0.273 0.000 1.139 138 I CA 1.261 62.460 61.300 -0.167 0.000 1.438 138 I CB -0.415 37.541 38.000 -0.073 0.000 1.085 138 I HN -0.108 nan 8.210 nan 0.000 0.427 139 A N 2.217 124.865 122.820 -0.288 0.000 1.948 139 A HA -0.109 4.211 4.320 0.000 0.000 0.220 139 A C 2.409 179.740 177.584 -0.423 0.000 1.177 139 A CA 2.042 53.899 52.037 -0.299 0.000 0.636 139 A CB -1.680 17.180 19.000 -0.233 0.000 0.815 139 A HN 0.571 nan 8.150 nan 0.000 0.449 140 G N -0.358 107.985 108.800 -0.761 0.000 2.418 140 G HA2 0.004 3.964 3.960 0.000 0.000 0.217 140 G HA3 0.004 3.964 3.960 0.000 0.000 0.217 140 G C 0.934 175.230 174.900 -1.006 0.000 1.158 140 G CA 0.685 44.856 45.100 -1.548 0.000 0.771 140 G HN 0.450 nan 8.290 nan 0.000 0.545 144 S N 1.390 117.120 115.700 0.051 0.000 2.351 144 S HA -0.105 4.365 4.470 0.000 0.000 0.220 144 S C 1.987 176.635 174.600 0.080 0.000 1.035 144 S CA 1.934 60.245 58.200 0.185 0.000 1.031 144 S CB -0.387 62.953 63.200 0.233 0.000 0.928 144 S HN 0.612 nan 8.310 nan 0.000 0.433 145 A N 1.543 124.387 122.820 0.041 0.000 1.903 145 A HA -0.159 4.161 4.320 0.000 0.000 0.219 145 A C 2.118 179.701 177.584 -0.002 0.000 1.191 145 A CA 1.678 53.730 52.037 0.025 0.000 0.638 145 A CB -0.913 18.096 19.000 0.015 0.000 0.823 145 A HN 0.504 nan 8.150 nan 0.000 0.451 146 I N -0.236 120.325 120.570 -0.014 0.000 2.179 146 I HA -0.224 3.946 4.170 0.000 0.000 0.242 146 I C 2.224 178.283 176.117 -0.097 0.000 1.088 146 I CA 0.864 62.145 61.300 -0.033 0.000 1.357 146 I CB -0.340 37.671 38.000 0.018 0.000 1.051 146 I HN 0.256 nan 8.210 nan 0.000 0.409 147 I N 0.392 120.893 120.570 -0.114 0.000 2.163 147 I HA -0.308 3.862 4.170 0.000 0.000 0.243 147 I C 2.830 178.848 176.117 -0.165 0.000 1.085 147 I CA 1.650 62.810 61.300 -0.234 0.000 1.347 147 I CB -1.385 36.537 38.000 -0.129 0.000 1.044 147 I HN 0.267 nan 8.210 nan 0.000 0.408 148 S N 0.730 116.388 115.700 -0.070 0.000 2.353 148 S HA -0.225 4.245 4.470 0.000 0.000 0.222 148 S C 1.752 176.336 174.600 -0.026 0.000 1.035 148 S CA 1.938 60.115 58.200 -0.037 0.000 1.025 148 S CB -0.193 63.014 63.200 0.012 0.000 0.902 148 S HN 0.363 nan 8.310 nan 0.000 0.440 149 D N 0.542 120.936 120.400 -0.011 0.000 2.219 149 D HA 0.004 4.644 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 1.360 55.371 54.000 0.018 0.000 0.851 149 D CB -0.215 40.600 40.800 0.025 0.000 0.943 149 D HN 0.604 nan 8.370 nan 0.000 0.488 150 S N -0.485 115.176 115.700 -0.065 0.000 2.577 150 S HA 0.134 4.604 4.470 0.000 0.000 0.219 150 S C 1.050 175.591 174.600 -0.098 0.000 0.962 150 S CA -0.338 57.824 58.200 -0.063 0.000 0.921 150 S CB -0.210 62.958 63.200 -0.053 0.000 0.789 150 S HN 0.270 nan 8.310 nan 0.000 0.497 151 L N 1.098 122.254 121.223 -0.111 0.000 3.762 151 L HA -0.180 4.160 4.340 0.000 0.000 0.460 151 L C 0.182 176.954 176.870 -0.163 0.000 1.255 151 L CA 0.117 54.892 54.840 -0.108 0.000 0.783 151 L CB -1.416 40.612 42.059 -0.051 0.000 1.600 151 L HN 0.516 nan 8.230 nan 0.000 0.862 152 L N 0.444 121.472 121.223 -0.326 0.000 3.548 152 L HA -0.280 4.060 4.340 0.000 0.000 0.443 152 L C 0.901 177.538 176.870 -0.387 0.000 1.286 152 L CA 1.788 56.327 54.840 -0.500 0.000 0.863 152 L CB -1.317 40.611 42.059 -0.219 0.000 1.734 152 L HN 0.487 nan 8.230 nan 0.000 0.873 153 F N -2.960 116.990 119.950 0.001 0.000 2.935 153 F HA -0.408 4.120 4.527 0.000 0.000 0.317 153 F C 1.653 177.453 175.800 -0.001 0.000 0.699 153 F CA 1.151 59.151 58.000 -0.001 0.000 1.127 153 F CB -1.110 37.890 39.000 -0.001 0.000 1.491 153 F HN 0.335 nan 8.300 nan 0.000 0.337 154 K N 0.548 121.003 120.400 0.091 0.000 2.379 154 K HA 0.163 4.483 4.320 0.000 0.000 0.194 154 K C 1.108 177.734 176.600 0.044 0.000 1.031 154 K CA 0.806 57.132 56.287 0.065 0.000 1.037 154 K CB 0.159 32.679 32.500 0.033 0.000 0.824 154 K HN 0.270 nan 8.250 nan 0.000 0.516 155 S N 2.755 118.475 115.700 0.033 0.000 2.560 155 S HA 0.041 4.511 4.470 0.000 0.000 0.284 155 S C -1.285 173.337 174.600 0.037 0.000 1.327 155 S CA -1.026 57.190 58.200 0.028 0.000 1.055 155 S CB 0.756 63.969 63.200 0.021 0.000 0.868 155 S HN 0.027 nan 8.310 nan 0.000 0.506 156 P HA -0.049 nan 4.420 nan 0.000 0.226 156 P C 1.174 178.491 177.300 0.028 0.000 1.153 156 P CA 1.240 64.356 63.100 0.028 0.000 0.777 156 P CB -0.336 31.378 31.700 0.023 0.000 0.794 157 T N -4.046 110.527 114.554 0.031 0.000 3.057 157 T HA 0.033 4.383 4.350 0.000 0.000 0.254 157 T C 1.076 175.794 174.700 0.031 0.000 1.094 157 T CA -0.246 61.872 62.100 0.031 0.000 1.088 157 T CB -1.334 67.557 68.868 0.038 0.000 0.934 157 T HN 0.067 nan 8.240 nan 0.000 0.497 158 C N 3.134 122.460 119.300 0.042 0.000 2.597 158 C HA 0.448 4.908 4.460 0.000 0.000 0.412 158 C C 0.668 175.687 174.990 0.049 0.000 1.348 158 C CA 0.278 59.332 59.018 0.060 0.000 1.769 158 C CB -0.835 26.971 27.740 0.109 0.000 2.641 158 C HN 0.647 nan 8.230 nan 0.000 0.612 159 T N 4.843 119.423 114.554 0.044 0.000 2.916 159 T HA 0.293 4.643 4.350 0.000 0.000 0.292 159 T C 0.776 175.483 174.700 0.011 0.000 1.064 159 T CA -0.486 61.626 62.100 0.020 0.000 1.011 159 T CB 1.510 70.381 68.868 0.005 0.000 1.152 159 T HN 0.725 nan 8.240 nan 0.000 0.510 160 D N 0.691 121.086 120.400 -0.008 0.000 2.182 160 D HA -0.129 4.511 4.640 0.000 0.000 0.201 160 D C 1.840 178.122 176.300 -0.031 0.000 0.986 160 D CA 1.433 55.416 54.000 -0.029 0.000 0.847 160 D CB 0.268 41.052 40.800 -0.026 0.000 0.942 160 D HN 0.545 nan 8.370 nan 0.000 0.467 161 Q N 0.484 120.274 119.800 -0.016 0.000 2.119 161 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 161 Q C 1.707 177.704 176.000 -0.005 0.000 0.972 161 Q CA 0.759 56.553 55.803 -0.014 0.000 0.847 161 Q CB 0.078 28.808 28.738 -0.013 0.000 0.903 161 Q HN 0.379 nan 8.270 nan 0.000 0.433 162 D N 0.255 120.662 120.400 0.012 0.000 2.117 162 D HA -0.118 4.522 4.640 0.000 0.000 0.198 162 D C 2.026 178.388 176.300 0.105 0.000 0.982 162 D CA 1.152 55.184 54.000 0.053 0.000 0.828 162 D CB 0.183 41.028 40.800 0.074 0.000 0.967 162 D HN 0.078 nan 8.370 nan 0.000 0.464 163 V N 1.787 121.717 119.914 0.028 0.000 2.358 163 V HA -0.183 3.937 4.120 0.000 0.000 0.246 163 V C 2.614 178.613 176.094 -0.158 0.000 1.047 163 V CA 1.656 63.841 62.300 -0.191 0.000 1.035 163 V CB -0.680 30.901 31.823 -0.404 0.000 0.658 163 V HN 0.149 nan 8.190 nan 0.000 0.452 164 A N -0.014 122.750 122.820 -0.093 0.000 1.972 164 A HA -0.064 4.256 4.320 0.000 0.000 0.219 164 A C 2.375 179.940 177.584 -0.032 0.000 1.169 164 A CA 1.976 53.972 52.037 -0.068 0.000 0.635 164 A CB -0.605 18.366 19.000 -0.048 0.000 0.810 164 A HN 0.553 nan 8.150 nan 0.000 0.446 165 A N -0.239 122.577 122.820 -0.007 0.000 1.897 165 A HA 0.277 4.597 4.320 0.000 0.000 0.215 165 A C 2.484 180.084 177.584 0.027 0.000 1.181 165 A CA 1.706 53.747 52.037 0.007 0.000 0.620 165 A CB -0.935 18.072 19.000 0.011 0.000 0.821 165 A HN 0.965 nan 8.150 nan 0.000 0.443 166 A N -0.187 122.683 122.820 0.084 0.000 1.902 166 A HA -0.152 4.168 4.320 0.000 0.000 0.217 166 A C 2.074 179.715 177.584 0.096 0.000 1.181 166 A CA 2.262 54.390 52.037 0.152 0.000 0.623 166 A CB -0.415 18.840 19.000 0.427 0.000 0.818 166 A HN 0.384 nan 8.150 nan 0.000 0.443 167 K N -0.138 120.284 120.400 0.036 0.000 2.009 167 K HA -0.167 4.153 4.320 0.000 0.000 0.210 167 K C 2.036 178.637 176.600 0.002 0.000 1.049 167 K CA 1.890 58.180 56.287 0.004 0.000 0.929 167 K CB -0.351 32.119 32.500 -0.049 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 -0.213 4.137 4.350 0.000 0.000 0.197 168 E C 1.893 178.477 176.600 -0.026 0.000 1.004 168 E CA 1.420 57.810 56.400 -0.017 0.000 0.805 168 E CB -0.093 29.595 29.700 -0.020 0.000 0.744 168 E HN 0.213 nan 8.360 nan 0.000 0.451 169 L N 0.156 121.361 121.223 -0.030 0.000 2.093 169 L HA -0.121 4.220 4.340 0.000 0.000 0.208 169 L C 2.662 179.500 176.870 -0.053 0.000 1.085 169 L CA 0.898 55.702 54.840 -0.061 0.000 0.755 169 L CB -0.440 41.575 42.059 -0.072 0.000 0.904 169 L HN 0.212 nan 8.230 nan 0.000 0.435 170 A N 0.079 122.891 122.820 -0.012 0.000 1.940 170 A HA -0.283 4.037 4.320 0.000 0.000 0.219 170 A C 2.253 179.845 177.584 0.012 0.000 1.176 170 A CA 2.072 54.114 52.037 0.008 0.000 0.631 170 A CB -0.505 18.529 19.000 0.056 0.000 0.814 170 A HN 0.523 nan 8.150 nan 0.000 0.446 171 E N -0.035 120.169 120.200 0.006 0.000 2.028 171 E HA -0.152 4.198 4.350 0.000 0.000 0.191 171 E C 1.879 178.481 176.600 0.003 0.000 0.988 171 E CA 1.270 57.675 56.400 0.009 0.000 0.799 171 E CB -0.294 29.407 29.700 0.002 0.000 0.755 171 E HN 0.624 nan 8.360 nan 0.000 0.447 172 I N 1.218 121.778 120.570 -0.018 0.000 2.151 172 I HA -0.284 3.886 4.170 0.000 0.000 0.243 172 I C 2.490 178.599 176.117 -0.012 0.000 1.080 172 I CA 1.250 62.533 61.300 -0.029 0.000 1.339 172 I CB -0.428 37.532 38.000 -0.066 0.000 1.039 172 I HN 0.230 nan 8.210 nan 0.000 0.409 173 A N 0.517 123.329 122.820 -0.014 0.000 2.209 173 A HA 0.186 4.506 4.320 0.000 0.000 0.212 173 A C 1.687 179.354 177.584 0.140 0.000 1.158 173 A CA 0.823 52.892 52.037 0.054 0.000 0.742 173 A CB -0.861 18.127 19.000 -0.019 0.000 0.790 173 A HN 0.631 nan 8.150 nan 0.000 0.472 174 G N -0.983 107.864 108.800 0.077 0.000 2.351 174 G HA2 -0.027 3.933 3.960 0.000 0.000 0.297 174 G HA3 -0.027 3.933 3.960 0.000 0.000 0.297 174 G C -0.190 174.768 174.900 0.096 0.000 1.054 174 G CA 0.342 45.488 45.100 0.077 0.000 1.123 174 G HN 1.090 nan 8.290 nan 0.000 0.512 175 V N -0.771 119.191 119.914 0.079 0.000 3.202 175 V HA 0.670 4.790 4.120 0.000 0.000 0.306 175 V C -0.828 175.312 176.094 0.077 0.000 1.283 175 V CA -0.797 61.549 62.300 0.076 0.000 1.065 175 V CB 2.182 34.011 31.823 0.009 0.000 1.079 175 V HN 0.356 nan 8.190 nan 0.000 0.448 176 D N 0.575 121.037 120.400 0.103 0.000 2.373 176 D HA 0.648 5.288 4.640 0.000 0.000 0.227 176 D C 0.839 177.229 176.300 0.150 0.000 1.091 176 D CA 0.366 54.431 54.000 0.108 0.000 0.840 176 D CB 1.682 42.541 40.800 0.098 0.000 1.060 176 D HN 0.727 nan 8.370 nan 0.000 0.502 177 A N 5.036 127.949 122.820 0.154 0.000 1.883 177 A HA -0.303 4.017 4.320 0.000 0.000 0.222 177 A C 1.810 179.524 177.584 0.216 0.000 1.339 177 A CA 2.150 54.317 52.037 0.218 0.000 0.692 177 A CB -0.645 18.522 19.000 0.278 0.000 0.845 177 A HN 0.752 nan 8.150 nan 0.000 0.467 178 E N -0.293 120.026 120.200 0.199 0.000 2.204 178 E HA -0.207 4.143 4.350 0.000 0.000 0.194 178 E C 1.869 178.514 176.600 0.075 0.000 0.989 178 E CA 1.284 57.766 56.400 0.137 0.000 0.824 178 E CB -0.522 29.263 29.700 0.142 0.000 0.756 178 E HN 0.863 nan 8.360 nan 0.000 0.477 179 E N 0.425 120.681 120.200 0.094 0.000 2.015 179 E HA -0.199 4.151 4.350 0.000 0.000 0.191 179 E C 2.092 178.726 176.600 0.056 0.000 0.991 179 E CA 0.858 57.300 56.400 0.069 0.000 0.802 179 E CB -0.256 29.497 29.700 0.089 0.000 0.759 179 E HN 0.302 nan 8.360 nan 0.000 0.447 180 Y N 0.754 121.044 120.300 -0.016 0.000 2.145 180 Y HA -0.113 4.437 4.550 0.000 0.000 0.286 180 Y C 2.013 177.877 175.900 -0.061 0.000 1.145 180 Y CA 2.056 60.120 58.100 -0.060 0.000 1.148 180 Y CB -0.832 37.561 38.460 -0.111 0.000 0.981 180 Y HN 0.110 nan 8.280 nan 0.000 0.507 181 G N 1.058 109.826 108.800 -0.054 0.000 2.529 181 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 181 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 181 G C 1.756 176.492 174.900 -0.273 0.000 1.177 181 G CA 1.517 46.516 45.100 -0.169 0.000 0.773 181 G HN 0.487 nan 8.290 nan 0.000 0.573 182 L N 0.421 121.529 121.223 -0.191 0.000 1.989 182 L HA -0.066 4.274 4.340 0.000 0.000 0.211 182 L C 1.626 178.322 176.870 -0.291 0.000 1.071 182 L CA 0.536 55.263 54.840 -0.190 0.000 0.749 182 L CB -0.610 41.382 42.059 -0.112 0.000 0.890 182 L HN 0.198 nan 8.230 nan 0.000 0.431 186 K N 1.456 121.716 120.400 -0.234 0.000 2.032 186 K HA -0.053 4.267 4.320 0.000 0.000 0.209 186 K C 1.845 178.342 176.600 -0.171 0.000 1.048 186 K CA 1.680 57.855 56.287 -0.185 0.000 0.927 186 K CB -0.205 32.176 32.500 -0.197 0.000 0.712 186 K HN 0.347 nan 8.250 nan 0.000 0.441 187 A N 1.404 124.075 122.820 -0.249 0.000 2.234 187 A HA -0.097 4.223 4.320 0.000 0.000 0.216 187 A C 2.065 179.605 177.584 -0.074 0.000 1.167 187 A CA 1.676 53.619 52.037 -0.156 0.000 0.698 187 A CB -1.029 17.855 19.000 -0.192 0.000 0.779 187 A HN 0.458 nan 8.150 nan 0.000 0.475 188 G N -0.435 108.315 108.800 -0.084 0.000 2.705 188 G HA2 0.039 3.999 3.960 0.000 0.000 0.214 188 G HA3 0.039 3.999 3.960 0.000 0.000 0.214 188 G C 1.708 176.593 174.900 -0.025 0.000 1.321 188 G CA 1.512 46.587 45.100 -0.042 0.000 0.826 188 G HN 0.754 nan 8.290 nan 0.000 0.595 189 A N -1.713 121.089 122.820 -0.031 0.000 1.862 189 A HA 0.318 4.638 4.320 0.000 0.000 0.211 189 A C 0.862 178.433 177.584 -0.023 0.000 1.220 189 A CA 1.329 53.355 52.037 -0.019 0.000 0.616 189 A CB -0.088 18.901 19.000 -0.018 0.000 0.878 189 A HN 0.492 nan 8.150 nan 0.000 0.453 190 D N -1.592 118.786 120.400 -0.036 0.000 4.370 190 D HA -0.094 4.546 4.640 0.000 0.000 0.238 190 D C 0.220 176.505 176.300 -0.025 0.000 1.104 190 D CA 0.344 54.321 54.000 -0.038 0.000 1.101 190 D CB -1.119 39.663 40.800 -0.030 0.000 0.749 190 D HN 0.286 nan 8.370 nan 0.000 0.351 191 L N 1.598 122.805 121.223 -0.027 0.000 2.416 191 L HA -0.027 4.313 4.340 0.000 0.000 0.216 191 L C 2.543 179.403 176.870 -0.016 0.000 1.098 191 L CA 0.830 55.660 54.840 -0.017 0.000 0.840 191 L CB -0.325 41.725 42.059 -0.016 0.000 0.981 191 L HN 0.399 nan 8.230 nan 0.000 0.462 192 S N -0.236 115.451 115.700 -0.022 0.000 2.469 192 S HA -0.149 4.321 4.470 0.000 0.000 0.238 192 S C 1.350 175.943 174.600 -0.012 0.000 0.998 192 S CA 0.858 59.047 58.200 -0.019 0.000 0.957 192 S CB -0.289 62.896 63.200 -0.025 0.000 0.764 192 S HN 0.406 nan 8.310 nan 0.000 0.514 193 K N 0.811 121.204 120.400 -0.011 0.000 2.832 193 K HA 0.344 4.664 4.320 0.000 0.000 0.211 193 K C -0.661 175.937 176.600 -0.004 0.000 1.112 193 K CA -0.080 56.203 56.287 -0.006 0.000 1.108 193 K CB 0.508 33.007 32.500 -0.003 0.000 0.899 193 K HN 0.255 nan 8.250 nan 0.000 0.464 194 K N 0.611 121.008 120.400 -0.005 0.000 2.422 194 K HA 0.279 4.599 4.320 0.000 0.000 0.251 194 K C -0.579 176.019 176.600 -0.003 0.000 0.933 194 K CA -0.600 55.685 56.287 -0.002 0.000 0.798 194 K CB 2.275 34.774 32.500 -0.001 0.000 1.238 194 K HN -0.099 nan 8.250 nan 0.000 0.428 195 T N 1.186 115.738 114.554 -0.002 0.000 2.932 195 T HA -0.023 4.327 4.350 0.000 0.000 0.312 195 T C 1.639 176.336 174.700 -0.004 0.000 1.071 195 T CA -0.305 61.793 62.100 -0.005 0.000 1.128 195 T CB 0.904 69.769 68.868 -0.005 0.000 0.984 195 T HN 0.277 nan 8.240 nan 0.000 0.549 196 V N 2.001 121.909 119.914 -0.009 0.000 2.594 196 V HA -0.114 4.006 4.120 0.000 0.000 0.253 196 V C 2.363 178.450 176.094 -0.012 0.000 1.069 196 V CA 1.816 64.109 62.300 -0.011 0.000 1.082 196 V CB -0.562 31.249 31.823 -0.020 0.000 0.680 196 V HN 0.915 nan 8.190 nan 0.000 0.469 197 E N -0.348 119.843 120.200 -0.014 0.000 2.371 197 E HA -0.119 4.231 4.350 0.000 0.000 0.194 197 E C 2.071 178.673 176.600 0.004 0.000 1.012 197 E CA 0.428 56.819 56.400 -0.014 0.000 0.860 197 E CB 0.139 29.828 29.700 -0.019 0.000 0.811 197 E HN 0.678 nan 8.360 nan 0.000 0.502 198 E N 0.058 120.261 120.200 0.006 0.000 2.086 198 E HA -0.088 4.262 4.350 0.000 0.000 0.190 198 E C 2.044 178.657 176.600 0.021 0.000 0.975 198 E CA 0.564 56.971 56.400 0.011 0.000 0.813 198 E CB 0.121 29.825 29.700 0.006 0.000 0.768 198 E HN 0.286 nan 8.360 nan 0.000 0.457 199 L N 0.884 122.120 121.223 0.022 0.000 2.017 199 L HA -0.176 4.164 4.340 0.000 0.000 0.208 199 L C 2.299 179.204 176.870 0.059 0.000 1.073 199 L CA 1.045 55.904 54.840 0.032 0.000 0.745 199 L CB -0.371 41.704 42.059 0.027 0.000 0.894 199 L HN 0.162 nan 8.230 nan 0.000 0.432 200 I N -0.253 120.362 120.570 0.075 0.000 3.241 200 I HA -0.164 4.006 4.170 0.000 0.000 0.280 200 I C 1.817 178.022 176.117 0.147 0.000 1.320 200 I CA 0.943 62.334 61.300 0.151 0.000 1.413 200 I CB -0.254 37.822 38.000 0.128 0.000 1.060 200 I HN 0.360 nan 8.210 nan 0.000 0.500 201 S N -0.999 114.750 115.700 0.082 0.000 2.589 201 S HA 0.205 4.675 4.470 0.000 0.000 0.235 201 S C 1.585 176.209 174.600 0.041 0.000 1.051 201 S CA -0.386 57.852 58.200 0.063 0.000 0.978 201 S CB -0.123 63.103 63.200 0.043 0.000 0.929 201 S HN 0.269 nan 8.310 nan 0.000 0.523 202 L N 1.554 122.798 121.223 0.036 0.000 1.978 202 L HA -0.079 4.261 4.340 0.000 0.000 0.218 202 L C 1.026 177.909 176.870 0.021 0.000 1.075 202 L CA 1.835 56.689 54.840 0.024 0.000 0.767 202 L CB -0.336 41.736 42.059 0.022 0.000 0.890 202 L HN 0.388 nan 8.230 nan 0.000 0.434 203 D N -0.340 120.076 120.400 0.026 0.000 2.443 203 D HA 0.399 5.039 4.640 0.000 0.000 0.281 203 D C -1.064 175.248 176.300 0.019 0.000 1.210 203 D CA -0.006 54.006 54.000 0.019 0.000 0.875 203 D CB 0.935 41.746 40.800 0.020 0.000 1.125 203 D HN 0.105 nan 8.370 nan 0.000 0.503 204 A N 2.807 125.634 122.820 0.013 0.000 2.318 204 A HA 0.639 4.959 4.320 0.000 0.000 0.317 204 A C -0.296 177.257 177.584 -0.052 0.000 1.159 204 A CA -0.618 51.418 52.037 -0.001 0.000 0.799 204 A CB 1.227 20.258 19.000 0.052 0.000 1.194 204 A HN 0.286 nan 8.150 nan 0.000 0.479 205 K N 1.829 122.169 120.400 -0.100 0.000 2.378 205 K HA 0.413 4.733 4.320 0.000 0.000 0.252 205 K C -0.871 175.451 176.600 -0.463 0.000 0.931 205 K CA -0.435 55.682 56.287 -0.282 0.000 0.794 205 K CB 2.133 34.440 32.500 -0.321 0.000 1.181 205 K HN 0.853 nan 8.250 nan 0.000 0.425 206 E N 2.342 122.228 120.200 -0.524 0.000 2.242 206 E HA 0.407 4.757 4.350 0.000 0.000 0.275 206 E C -0.900 175.276 176.600 -0.707 0.000 1.002 206 E CA -0.501 55.656 56.400 -0.405 0.000 0.841 206 E CB 1.108 30.708 29.700 -0.167 0.000 1.109 206 E HN 0.238 nan 8.360 nan 0.000 0.394 207 F N -0.662 119.275 119.950 -0.021 0.000 2.675 207 F HA 0.387 4.914 4.527 0.000 0.000 0.324 207 F C 0.364 176.161 175.800 -0.006 0.000 1.106 207 F CA -0.841 57.151 58.000 -0.014 0.000 0.970 207 F CB 2.082 41.071 39.000 -0.018 0.000 1.385 207 F HN 0.142 nan 8.300 nan 0.000 0.489 208 T N 2.395 117.072 114.554 0.205 0.000 3.732 208 T HA 0.304 4.654 4.350 0.000 0.000 0.234 208 T C -0.774 173.980 174.700 0.090 0.000 1.146 208 T CA -0.493 61.674 62.100 0.111 0.000 1.454 208 T CB -0.445 68.464 68.868 0.068 0.000 0.910 208 T HN 0.472 nan 8.240 nan 0.000 0.640 209 L N -0.494 120.781 121.223 0.088 0.000 2.385 209 L HA 0.699 5.040 4.340 0.000 0.000 0.281 209 L C 1.064 177.950 176.870 0.026 0.000 1.106 209 L CA -0.248 54.616 54.840 0.041 0.000 0.856 209 L CB -0.468 41.592 42.059 0.002 0.000 1.186 209 L HN 0.485 nan 8.230 nan 0.000 0.453 210 G N 2.858 111.671 108.800 0.021 0.000 2.182 210 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 210 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 210 G C 0.620 175.532 174.900 0.020 0.000 1.042 210 G CA 0.627 45.736 45.100 0.015 0.000 0.775 210 G HN 2.172 nan 8.290 nan 0.000 0.501 211 S N -3.354 112.362 115.700 0.025 0.000 2.596 211 S HA -0.224 4.246 4.470 0.000 0.000 0.260 211 S C 0.593 175.211 174.600 0.029 0.000 1.282 211 S CA 2.026 60.241 58.200 0.025 0.000 1.357 211 S CB -1.280 61.931 63.200 0.019 0.000 1.674 211 S HN 1.172 nan 8.310 nan 0.000 0.641 212 K N 1.943 122.363 120.400 0.034 0.000 2.172 212 K HA 0.430 4.750 4.320 0.000 0.000 0.276 212 K C 0.036 176.668 176.600 0.052 0.000 1.013 212 K CA -0.458 55.852 56.287 0.039 0.000 0.913 212 K CB 1.410 33.932 32.500 0.036 0.000 1.055 212 K HN 0.475 nan 8.250 nan 0.000 0.461 213 K N 2.368 122.800 120.400 0.053 0.000 2.276 213 K HA 0.271 4.591 4.320 0.000 0.000 0.285 213 K C -0.838 175.810 176.600 0.080 0.000 1.062 213 K CA -0.370 55.955 56.287 0.064 0.000 0.918 213 K CB 0.642 33.174 32.500 0.053 0.000 1.055 213 K HN 0.227 nan 8.250 nan 0.000 0.477 214 V N 3.098 123.075 119.914 0.104 0.000 3.078 214 V HA 0.399 4.519 4.120 0.000 0.000 0.311 214 V C -1.076 175.095 176.094 0.129 0.000 1.138 214 V CA -0.893 61.474 62.300 0.112 0.000 1.007 214 V CB 2.090 33.975 31.823 0.103 0.000 1.045 214 V HN 0.840 nan 8.190 nan 0.000 0.432 215 E N 2.213 122.436 120.200 0.039 0.000 2.263 215 E HA 0.629 4.980 4.350 0.000 0.000 0.268 215 E C -1.881 174.506 176.600 -0.355 0.000 0.884 215 E CA -0.538 55.811 56.400 -0.086 0.000 0.766 215 E CB 1.954 31.607 29.700 -0.077 0.000 1.196 215 E HN 0.636 nan 8.360 nan 0.000 0.416 216 I N 3.254 123.733 120.570 -0.152 0.000 2.410 216 I HA 0.538 4.708 4.170 0.000 0.000 0.286 216 I C -0.341 175.662 176.117 -0.190 0.000 1.009 216 I CA -0.717 60.453 61.300 -0.218 0.000 1.111 216 I CB 1.754 39.753 38.000 -0.001 0.000 1.262 216 I HN 0.487 nan 8.210 nan 0.000 0.443 217 A N 5.888 128.528 122.820 -0.300 0.000 2.340 217 A HA 0.739 5.059 4.320 0.000 0.000 0.331 217 A C -0.741 176.827 177.584 -0.027 0.000 1.140 217 A CA -0.489 51.492 52.037 -0.092 0.000 0.801 217 A CB 1.717 20.738 19.000 0.035 0.000 1.234 217 A HN 0.730 nan 8.150 nan 0.000 0.469 218 Q N 0.991 120.796 119.800 0.008 0.000 2.377 218 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 218 Q C -1.971 174.042 176.000 0.021 0.000 1.077 218 Q CA -0.554 55.256 55.803 0.011 0.000 0.820 218 Q CB 2.180 30.925 28.738 0.011 0.000 1.347 218 Q HN 0.550 nan 8.270 nan 0.000 0.444 219 V N 3.738 123.662 119.914 0.016 0.000 2.623 219 V HA 0.422 4.543 4.120 0.000 0.000 0.304 219 V C -1.087 175.011 176.094 0.006 0.000 1.054 219 V CA -0.999 61.310 62.300 0.015 0.000 0.882 219 V CB 2.110 33.946 31.823 0.021 0.000 1.002 219 V HN 0.823 nan 8.190 nan 0.000 0.424 220 N N 2.416 121.118 118.700 0.003 0.000 2.425 220 N HA 0.559 5.299 4.740 0.000 0.000 0.268 220 N C -0.379 175.126 175.510 -0.008 0.000 0.991 220 N CA -0.138 52.911 53.050 -0.002 0.000 0.931 220 N CB 2.344 40.830 38.487 -0.001 0.000 1.130 220 N HN 0.732 nan 8.380 nan 0.000 0.493 221 T N -1.202 113.345 114.554 -0.012 0.000 2.865 221 T HA 0.347 4.697 4.350 0.000 0.000 0.294 221 T C 0.759 175.445 174.700 -0.023 0.000 1.119 221 T CA -0.663 61.425 62.100 -0.020 0.000 1.007 221 T CB 1.076 69.933 68.868 -0.019 0.000 1.225 221 T HN 0.158 nan 8.240 nan 0.000 0.515 222 V N -0.271 119.623 119.914 -0.033 0.000 3.596 222 V HA 0.503 4.623 4.120 0.000 0.000 0.289 222 V C 0.006 176.081 176.094 -0.032 0.000 1.336 222 V CA 0.297 62.575 62.300 -0.037 0.000 1.137 222 V CB -0.256 31.534 31.823 -0.056 0.000 0.966 222 V HN 0.734 nan 8.190 nan 0.000 0.428 223 D N -0.371 120.013 120.400 -0.027 0.000 2.333 223 D HA 0.305 4.945 4.640 0.000 0.000 0.225 223 D C 0.701 176.991 176.300 -0.017 0.000 1.345 223 D CA -0.452 53.535 54.000 -0.021 0.000 0.971 223 D CB 0.816 41.600 40.800 -0.026 0.000 1.451 223 D HN 0.101 nan 8.370 nan 0.000 0.561 224 I N 1.702 122.264 120.570 -0.013 0.000 2.399 224 I HA -0.235 3.935 4.170 0.000 0.000 0.254 224 I C 2.131 178.241 176.117 -0.010 0.000 1.146 224 I CA 0.810 62.104 61.300 -0.011 0.000 1.412 224 I CB -0.019 37.975 38.000 -0.010 0.000 1.076 224 I HN 0.402 nan 8.210 nan 0.000 0.432 225 E N 1.813 122.007 120.200 -0.010 0.000 2.097 225 E HA -0.270 4.080 4.350 0.000 0.000 0.196 225 E C 1.637 178.230 176.600 -0.011 0.000 1.000 225 E CA 1.880 58.274 56.400 -0.009 0.000 0.804 225 E CB -0.171 29.523 29.700 -0.009 0.000 0.740 225 E HN 0.442 nan 8.360 nan 0.000 0.454 226 D N -0.639 119.752 120.400 -0.015 0.000 2.149 226 D HA -0.132 4.508 4.640 0.000 0.000 0.198 226 D C 1.828 178.121 176.300 -0.013 0.000 0.990 226 D CA 1.469 55.459 54.000 -0.017 0.000 0.839 226 D CB 0.022 40.808 40.800 -0.024 0.000 0.948 226 D HN 0.214 nan 8.370 nan 0.000 0.460 227 V N 0.375 120.283 119.914 -0.010 0.000 3.125 227 V HA -0.043 4.077 4.120 0.000 0.000 0.249 227 V C 2.280 178.372 176.094 -0.005 0.000 1.113 227 V CA 0.554 62.850 62.300 -0.006 0.000 1.106 227 V CB -0.075 31.746 31.823 -0.003 0.000 0.768 227 V HN 0.066 nan 8.190 nan 0.000 0.468 228 K N 0.914 121.311 120.400 -0.006 0.000 2.155 228 K HA -0.137 4.183 4.320 0.000 0.000 0.203 228 K C 2.229 178.826 176.600 -0.006 0.000 1.052 228 K CA 0.906 57.189 56.287 -0.005 0.000 0.948 228 K CB -0.065 32.431 32.500 -0.006 0.000 0.728 228 K HN 0.184 nan 8.250 nan 0.000 0.448 229 K N 1.462 121.859 120.400 -0.007 0.000 2.360 229 K HA -0.132 4.188 4.320 0.000 0.000 0.201 229 K C 0.386 176.981 176.600 -0.007 0.000 1.046 229 K CA 1.167 57.451 56.287 -0.006 0.000 0.940 229 K CB 0.106 32.602 32.500 -0.007 0.000 0.748 229 K HN 0.160 nan 8.250 nan 0.000 0.465 230 R N 0.505 121.000 120.500 -0.007 0.000 2.791 230 R HA 0.130 4.471 4.340 0.000 0.000 0.357 230 R C 1.316 177.611 176.300 -0.009 0.000 1.173 230 R CA -0.184 55.911 56.100 -0.009 0.000 1.060 230 R CB 0.441 30.735 30.300 -0.009 0.000 1.406 230 R HN 0.222 nan 8.270 nan 0.000 0.580 231 Q N 0.905 120.700 119.800 -0.008 0.000 2.119 231 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 231 Q C 1.850 177.842 176.000 -0.013 0.000 0.972 231 Q CA 1.582 57.380 55.803 -0.009 0.000 0.847 231 Q CB 0.114 28.849 28.738 -0.006 0.000 0.903 231 Q HN 0.489 nan 8.270 nan 0.000 0.433 232 A N 0.949 123.761 122.820 -0.013 0.000 1.865 232 A HA -0.251 4.069 4.320 0.000 0.000 0.217 232 A C 1.785 179.357 177.584 -0.021 0.000 1.191 232 A CA 1.922 53.950 52.037 -0.016 0.000 0.623 232 A CB -0.557 18.436 19.000 -0.013 0.000 0.826 232 A HN 0.413 nan 8.150 nan 0.000 0.444 233 E N -0.147 120.041 120.200 -0.021 0.000 2.150 233 E HA -0.084 4.266 4.350 0.000 0.000 0.193 233 E C 1.899 178.478 176.600 -0.035 0.000 0.985 233 E CA 0.515 56.900 56.400 -0.026 0.000 0.814 233 E CB -0.233 29.454 29.700 -0.021 0.000 0.752 233 E HN 0.402 nan 8.360 nan 0.000 0.466 234 L N 1.056 122.260 121.223 -0.031 0.000 1.994 234 L HA -0.160 4.180 4.340 0.000 0.000 0.208 234 L C 1.996 178.828 176.870 -0.064 0.000 1.071 234 L CA 1.861 56.677 54.840 -0.040 0.000 0.745 234 L CB -1.039 41.010 42.059 -0.017 0.000 0.892 234 L HN 0.252 nan 8.230 nan 0.000 0.431 235 E N -0.435 119.736 120.200 -0.048 0.000 2.160 235 E HA -0.206 4.144 4.350 0.000 0.000 0.195 235 E C 2.172 178.729 176.600 -0.073 0.000 0.991 235 E CA 1.134 57.501 56.400 -0.055 0.000 0.810 235 E CB -0.061 29.620 29.700 -0.031 0.000 0.742 235 E HN 0.502 nan 8.360 nan 0.000 0.466 236 A N 1.036 123.819 122.820 -0.062 0.000 1.858 236 A HA -0.154 4.166 4.320 0.000 0.000 0.216 236 A C 2.527 180.061 177.584 -0.085 0.000 1.190 236 A CA 1.421 53.422 52.037 -0.061 0.000 0.617 236 A CB -0.665 18.308 19.000 -0.045 0.000 0.827 236 A HN 0.131 nan 8.150 nan 0.000 0.443 237 V N 0.197 120.051 119.914 -0.099 0.000 2.453 237 V HA -0.210 3.910 4.120 0.000 0.000 0.247 237 V C 2.378 178.343 176.094 -0.215 0.000 1.048 237 V CA 1.687 63.912 62.300 -0.126 0.000 1.049 237 V CB -0.779 30.980 31.823 -0.108 0.000 0.672 237 V HN 0.535 nan 8.190 nan 0.000 0.457 238 I N 0.176 120.578 120.570 -0.279 0.000 2.202 238 I HA -0.203 3.967 4.170 0.000 0.000 0.242 238 I C 2.620 178.535 176.117 -0.336 0.000 1.091 238 I CA 1.558 62.557 61.300 -0.502 0.000 1.368 238 I CB -0.448 37.278 38.000 -0.458 0.000 1.058 238 I HN 0.233 nan 8.210 nan 0.000 0.410 239 S N 0.384 115.974 115.700 -0.183 0.000 2.400 239 S HA -0.237 4.233 4.470 0.000 0.000 0.232 239 S C 1.982 176.525 174.600 -0.093 0.000 1.025 239 S CA 1.436 59.573 58.200 -0.106 0.000 0.993 239 S CB -0.237 62.923 63.200 -0.066 0.000 0.808 239 S HN 0.360 nan 8.310 nan 0.000 0.478 240 K N 1.128 121.464 120.400 -0.107 0.000 2.025 240 K HA -0.074 4.246 4.320 0.000 0.000 0.207 240 K C 1.897 178.450 176.600 -0.079 0.000 1.049 240 K CA 1.399 57.639 56.287 -0.079 0.000 0.933 240 K CB -0.232 32.223 32.500 -0.075 0.000 0.714 240 K HN 0.183 nan 8.250 nan 0.000 0.438 241 V N 1.092 120.930 119.914 -0.127 0.000 2.343 241 V HA -0.228 3.892 4.120 0.000 0.000 0.247 241 V C 2.374 178.444 176.094 -0.039 0.000 1.051 241 V CA 1.572 63.813 62.300 -0.098 0.000 1.036 241 V CB -0.313 31.395 31.823 -0.192 0.000 0.654 241 V HN 0.175 nan 8.190 nan 0.000 0.451 242 V N 0.319 120.197 119.914 -0.060 0.000 2.469 242 V HA -0.261 3.859 4.120 0.000 0.000 0.251 242 V C 2.609 178.711 176.094 0.013 0.000 1.064 242 V CA 2.030 64.338 62.300 0.014 0.000 1.066 242 V CB -1.056 30.772 31.823 0.009 0.000 0.667 242 V HN 0.572 nan 8.190 nan 0.000 0.461 243 A N -0.188 122.626 122.820 -0.010 0.000 1.874 243 A HA -0.137 4.183 4.320 0.000 0.000 0.214 243 A C 2.164 179.749 177.584 0.001 0.000 1.189 243 A CA 1.295 53.330 52.037 -0.004 0.000 0.615 243 A CB -0.357 18.634 19.000 -0.014 0.000 0.830 243 A HN 0.587 nan 8.150 nan 0.000 0.443 244 E N 0.162 120.359 120.200 -0.004 0.000 2.110 244 E HA -0.157 4.193 4.350 0.000 0.000 0.193 244 E C 1.277 177.885 176.600 0.012 0.000 0.988 244 E CA 1.253 57.654 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 0.554 nan 8.360 nan 0.000 0.458 245 K N 0.297 120.711 120.400 0.024 0.000 2.358 245 K HA 0.107 4.427 4.320 0.000 0.000 0.197 245 K C -0.071 176.552 176.600 0.039 0.000 1.025 245 K CA -0.157 56.151 56.287 0.035 0.000 1.104 245 K CB 0.399 32.933 32.500 0.056 0.000 0.855 245 K HN -0.029 nan 8.250 nan 0.000 0.531 246 N N 1.865 120.585 118.700 0.033 0.000 2.705 246 N HA -0.181 4.559 4.740 0.000 0.000 0.255 246 N C -0.873 174.665 175.510 0.047 0.000 1.008 246 N CA 0.793 53.863 53.050 0.033 0.000 0.742 246 N CB -1.219 37.283 38.487 0.026 0.000 0.906 246 N HN 0.274 nan 8.380 nan 0.000 0.541 247 L N 0.021 121.282 121.223 0.065 0.000 2.349 247 L HA 0.194 4.534 4.340 0.000 0.000 0.275 247 L C 1.606 178.522 176.870 0.077 0.000 1.115 247 L CA -0.382 54.510 54.840 0.087 0.000 0.820 247 L CB 0.706 42.851 42.059 0.143 0.000 1.135 247 L HN 0.025 nan 8.230 nan 0.000 0.445 248 D N 1.869 122.312 120.400 0.072 0.000 2.333 248 D HA 0.115 4.755 4.640 0.000 0.000 0.208 248 D C -0.169 176.173 176.300 0.070 0.000 0.984 248 D CA 0.903 54.939 54.000 0.060 0.000 0.873 248 D CB 0.858 41.688 40.800 0.049 0.000 0.935 248 D HN 0.147 nan 8.370 nan 0.000 0.521 249 L N -0.192 121.086 121.223 0.092 0.000 2.611 249 L HA 0.356 4.696 4.340 0.000 0.000 0.260 249 L C -2.248 174.709 176.870 0.146 0.000 0.924 249 L CA -0.760 54.142 54.840 0.103 0.000 0.901 249 L CB 1.916 44.013 42.059 0.063 0.000 1.369 249 L HN -0.218 nan 8.230 nan 0.000 0.415 250 F N 6.141 126.106 119.950 0.027 0.000 2.496 250 F HA 0.679 5.207 4.527 0.000 0.000 0.341 250 F C -1.559 174.250 175.800 0.015 0.000 1.134 250 F CA -0.734 57.283 58.000 0.029 0.000 0.968 250 F CB 1.465 40.477 39.000 0.020 0.000 1.205 250 F HN 0.527 nan 8.300 nan 0.000 0.436 251 L N 7.926 129.013 121.223 -0.225 0.000 2.276 251 L HA 0.522 4.862 4.340 0.000 0.000 0.286 251 L C -1.548 175.221 176.870 -0.169 0.000 1.024 251 L CA -0.656 54.116 54.840 -0.113 0.000 0.826 251 L CB 1.030 43.014 42.059 -0.126 0.000 1.211 251 L HN 0.663 nan 8.230 nan 0.000 0.422 252 L N 6.353 127.607 121.223 0.052 0.000 2.290 252 L HA 0.515 4.855 4.340 0.000 0.000 0.284 252 L C -0.792 176.073 176.870 -0.009 0.000 1.078 252 L CA 0.077 54.968 54.840 0.084 0.000 0.815 252 L CB 1.392 43.587 42.059 0.226 0.000 1.162 252 L HN 0.416 nan 8.230 nan 0.000 0.435 253 V N 7.459 127.354 119.914 -0.032 0.000 2.275 253 V HA 0.330 4.450 4.120 0.000 0.000 0.272 253 V C 0.223 176.303 176.094 -0.023 0.000 1.028 253 V CA -0.337 61.931 62.300 -0.054 0.000 0.810 253 V CB 0.750 32.533 31.823 -0.066 0.000 1.043 253 V HN 0.586 nan 8.190 nan 0.000 0.453 254 I N 4.197 124.754 120.570 -0.021 0.000 2.269 254 I HA 0.186 4.356 4.170 0.000 0.000 0.293 254 I C 0.679 176.786 176.117 -0.015 0.000 1.106 254 I CA 0.320 61.614 61.300 -0.010 0.000 1.248 254 I CB 0.517 38.513 38.000 -0.006 0.000 1.444 254 I HN 0.463 nan 8.210 nan 0.000 0.497 255 T N 4.186 118.734 114.554 -0.010 0.000 2.780 255 T HA 0.057 4.407 4.350 0.000 0.000 0.294 255 T C 0.057 174.753 174.700 -0.006 0.000 0.949 255 T CA -0.263 61.832 62.100 -0.008 0.000 1.074 255 T CB 0.770 69.637 68.868 -0.002 0.000 0.910 255 T HN 0.395 nan 8.240 nan 0.000 0.501 256 D N 3.414 123.811 120.400 -0.006 0.000 2.411 256 D HA 0.095 4.735 4.640 0.000 0.000 0.225 256 D C 1.479 177.777 176.300 -0.003 0.000 1.156 256 D CA -0.780 53.217 54.000 -0.006 0.000 0.874 256 D CB 0.416 41.213 40.800 -0.004 0.000 1.034 256 D HN 0.623 nan 8.370 nan 0.000 0.502 257 I N 0.989 121.556 120.570 -0.006 0.000 2.916 257 I HA -0.141 4.029 4.170 0.000 0.000 0.267 257 I C 1.223 177.339 176.117 -0.002 0.000 1.263 257 I CA 0.432 61.730 61.300 -0.003 0.000 1.471 257 I CB -0.009 37.987 38.000 -0.006 0.000 1.089 257 I HN 0.267 nan 8.210 nan 0.000 0.468 258 L N 0.616 121.836 121.223 -0.004 0.000 2.084 258 L HA 0.057 4.397 4.340 0.000 0.000 0.202 258 L C 2.317 179.193 176.870 0.009 0.000 1.074 258 L CA 0.953 55.793 54.840 -0.000 0.000 0.757 258 L CB -0.518 41.539 42.059 -0.004 0.000 0.918 258 L HN 0.212 nan 8.230 nan 0.000 0.444 259 E N -0.167 120.038 120.200 0.009 0.000 2.479 259 E HA -0.005 4.345 4.350 0.000 0.000 0.193 259 E C -0.026 176.581 176.600 0.013 0.000 1.049 259 E CA -0.088 56.319 56.400 0.013 0.000 0.870 259 E CB 0.058 29.765 29.700 0.011 0.000 0.944 259 E HN 0.325 nan 8.360 nan 0.000 0.492 260 N N 2.322 121.028 118.700 0.011 0.000 2.708 260 N HA -0.145 4.595 4.740 0.000 0.000 0.249 260 N C -0.891 174.628 175.510 0.015 0.000 1.097 260 N CA 1.055 54.112 53.050 0.013 0.000 0.710 260 N CB -0.604 37.892 38.487 0.015 0.000 1.032 260 N HN 0.251 nan 8.380 nan 0.000 0.551 261 D N -0.201 120.206 120.400 0.011 0.000 2.433 261 D HA 0.477 5.117 4.640 0.000 0.000 0.236 261 D C 0.063 176.364 176.300 0.001 0.000 1.026 261 D CA -0.173 53.834 54.000 0.010 0.000 0.884 261 D CB 1.778 42.583 40.800 0.009 0.000 1.384 261 D HN 0.170 nan 8.370 nan 0.000 0.477 262 S N 0.472 116.168 115.700 -0.007 0.000 2.614 262 S HA 0.492 4.962 4.470 0.000 0.000 0.288 262 S C -0.487 174.085 174.600 -0.047 0.000 1.137 262 S CA -0.944 57.242 58.200 -0.023 0.000 0.992 262 S CB 1.448 64.633 63.200 -0.024 0.000 1.026 262 S HN 0.433 nan 8.310 nan 0.000 0.486 263 L N 3.299 124.497 121.223 -0.042 0.000 2.349 263 L HA 0.723 5.063 4.340 0.000 0.000 0.275 263 L C 0.059 176.886 176.870 -0.072 0.000 1.115 263 L CA -0.258 54.551 54.840 -0.051 0.000 0.820 263 L CB 0.844 42.885 42.059 -0.030 0.000 1.135 263 L HN 0.994 nan 8.230 nan 0.000 0.445 264 A N 5.551 128.311 122.820 -0.100 0.000 2.330 264 A HA 0.623 4.943 4.320 0.000 0.000 0.327 264 A C -1.206 176.339 177.584 -0.065 0.000 1.155 264 A CA -0.571 51.394 52.037 -0.120 0.000 0.803 264 A CB 1.371 20.229 19.000 -0.235 0.000 1.208 264 A HN 0.628 nan 8.150 nan 0.000 0.477 265 L N 2.877 124.084 121.223 -0.027 0.000 2.353 265 L HA 0.720 5.060 4.340 0.000 0.000 0.270 265 L C 0.013 176.909 176.870 0.045 0.000 1.003 265 L CA -0.237 54.611 54.840 0.013 0.000 0.862 265 L CB 0.864 42.946 42.059 0.038 0.000 1.221 265 L HN 0.787 nan 8.230 nan 0.000 0.430 266 A N 6.180 129.014 122.820 0.024 0.000 2.276 266 A HA 0.822 5.142 4.320 0.000 0.000 0.316 266 A C -0.850 176.771 177.584 0.063 0.000 1.229 266 A CA -0.463 51.602 52.037 0.047 0.000 0.851 266 A CB 0.565 19.569 19.000 0.007 0.000 1.165 266 A HN 0.516 nan 8.150 nan 0.000 0.513 267 I N 2.349 122.982 120.570 0.105 0.000 2.468 267 I HA 0.714 4.884 4.170 0.000 0.000 0.285 267 I C 0.467 176.640 176.117 0.093 0.000 1.039 267 I CA 0.216 61.564 61.300 0.079 0.000 1.074 267 I CB 0.746 38.780 38.000 0.058 0.000 1.228 267 I HN 1.004 nan 8.210 nan 0.000 0.436 268 G N 5.164 114.001 108.800 0.061 0.000 2.343 268 G HA2 0.048 4.008 3.960 0.000 0.000 0.289 268 G HA3 0.048 4.008 3.960 0.000 0.000 0.289 268 G C -0.110 174.815 174.900 0.042 0.000 1.295 268 G CA -0.598 44.538 45.100 0.060 0.000 0.869 268 G HN 0.483 nan 8.290 nan 0.000 0.522 269 N N -0.135 118.589 118.700 0.040 0.000 2.207 269 N HA -0.019 4.721 4.740 0.000 0.000 0.182 269 N C 0.768 176.296 175.510 0.031 0.000 1.020 269 N CA 0.814 53.882 53.050 0.031 0.000 0.858 269 N CB 0.226 38.731 38.487 0.029 0.000 0.991 269 N HN 0.352 nan 8.380 nan 0.000 0.427 270 E N 0.981 121.203 120.200 0.036 0.000 2.365 270 E HA 0.112 4.462 4.350 0.000 0.000 0.188 270 E C 0.989 177.611 176.600 0.036 0.000 1.102 270 E CA -0.157 56.264 56.400 0.034 0.000 0.927 270 E CB -0.094 29.627 29.700 0.035 0.000 1.073 270 E HN 0.336 nan 8.360 nan 0.000 0.467 271 A N 0.831 123.673 122.820 0.036 0.000 2.178 271 A HA -0.033 4.287 4.320 0.000 0.000 0.218 271 A C 2.154 179.755 177.584 0.029 0.000 1.157 271 A CA 1.401 53.457 52.037 0.033 0.000 0.689 271 A CB -0.109 18.910 19.000 0.031 0.000 0.787 271 A HN 0.264 nan 8.150 nan 0.000 0.465 272 A N -0.979 121.859 122.820 0.030 0.000 2.132 272 A HA 0.162 4.482 4.320 0.000 0.000 0.213 272 A C 1.841 179.449 177.584 0.041 0.000 1.154 272 A CA 1.187 53.242 52.037 0.031 0.000 0.753 272 A CB -0.115 18.899 19.000 0.025 0.000 0.826 272 A HN 0.285 nan 8.150 nan 0.000 0.469 273 K N -0.308 120.119 120.400 0.044 0.000 2.283 273 K HA 0.040 4.360 4.320 0.000 0.000 0.202 273 K C 1.544 178.204 176.600 0.100 0.000 1.048 273 K CA 0.903 57.223 56.287 0.055 0.000 0.948 273 K CB -0.318 32.208 32.500 0.043 0.000 0.742 273 K HN 0.292 nan 8.250 nan 0.000 0.458 274 V N 0.529 120.502 119.914 0.099 0.000 2.591 274 V HA -0.142 3.978 4.120 0.000 0.000 0.249 274 V C 1.766 177.970 176.094 0.183 0.000 1.053 274 V CA 1.436 63.824 62.300 0.147 0.000 1.068 274 V CB -0.255 31.566 31.823 -0.003 0.000 0.689 274 V HN 0.330 nan 8.190 nan 0.000 0.462 275 E N -0.053 120.207 120.200 0.100 0.000 2.150 275 E HA -0.204 4.146 4.350 0.000 0.000 0.193 275 E C 2.217 178.874 176.600 0.095 0.000 0.985 275 E CA 0.948 57.400 56.400 0.087 0.000 0.814 275 E CB 0.011 29.740 29.700 0.048 0.000 0.752 275 E HN 0.495 nan 8.360 nan 0.000 0.466 276 K N 0.704 121.154 120.400 0.083 0.000 2.005 276 K HA -0.018 4.302 4.320 0.000 0.000 0.206 276 K C 2.149 178.768 176.600 0.032 0.000 1.044 276 K CA 0.945 57.260 56.287 0.047 0.000 0.942 276 K CB -0.093 32.423 32.500 0.027 0.000 0.727 276 K HN 0.031 nan 8.250 nan 0.000 0.439 277 A N 0.060 122.902 122.820 0.038 0.000 2.076 277 A HA -0.101 4.219 4.320 0.000 0.000 0.220 277 A C 1.379 178.771 177.584 -0.320 0.000 1.160 277 A CA 1.233 53.197 52.037 -0.123 0.000 0.653 277 A CB -0.379 18.543 19.000 -0.130 0.000 0.801 277 A HN 0.386 nan 8.150 nan 0.000 0.455 278 F N -1.413 118.524 119.950 -0.022 0.000 2.682 278 F HA 0.286 4.813 4.527 0.000 0.000 0.308 278 F C 0.795 176.587 175.800 -0.014 0.000 1.093 278 F CA -0.226 57.763 58.000 -0.019 0.000 1.244 278 F CB 0.133 39.122 39.000 -0.019 0.000 1.052 278 F HN 0.273 nan 8.300 nan 0.000 0.573 279 N N 2.031 120.801 118.700 0.118 0.000 2.648 279 N HA -0.159 4.581 4.740 0.000 0.000 0.265 279 N C -1.003 174.556 175.510 0.081 0.000 1.100 279 N CA 0.867 53.958 53.050 0.069 0.000 0.715 279 N CB -0.783 37.724 38.487 0.032 0.000 0.881 279 N HN 0.225 nan 8.380 nan 0.000 0.548 280 V N -1.883 118.082 119.914 0.084 0.000 3.165 280 V HA 0.762 4.883 4.120 0.000 0.000 0.309 280 V C 0.139 176.257 176.094 0.039 0.000 1.267 280 V CA -0.657 61.678 62.300 0.059 0.000 1.067 280 V CB 2.126 33.984 31.823 0.059 0.000 1.082 280 V HN 0.116 nan 8.190 nan 0.000 0.451 281 T N 2.537 117.105 114.554 0.024 0.000 2.892 281 T HA 0.559 4.909 4.350 0.000 0.000 0.311 281 T C -0.393 174.312 174.700 0.008 0.000 1.033 281 T CA -0.207 61.903 62.100 0.016 0.000 0.991 281 T CB 0.590 69.467 68.868 0.014 0.000 0.981 281 T HN 0.632 nan 8.240 nan 0.000 0.457 282 L N 3.762 124.989 121.223 0.007 0.000 2.477 282 L HA 0.269 4.609 4.340 0.000 0.000 0.272 282 L C 0.500 177.371 176.870 0.001 0.000 1.157 282 L CA 0.245 55.085 54.840 -0.000 0.000 0.889 282 L CB 0.246 42.305 42.059 -0.000 0.000 1.158 282 L HN 0.616 nan 8.230 nan 0.000 0.473 283 E N 3.713 123.913 120.200 -0.001 0.000 2.331 283 E HA 0.212 4.562 4.350 0.000 0.000 0.243 283 E C -0.255 176.344 176.600 -0.002 0.000 0.925 283 E CA -0.295 56.105 56.400 0.000 0.000 0.760 283 E CB 0.751 30.451 29.700 0.000 0.000 1.254 283 E HN 0.592 nan 8.360 nan 0.000 0.419 284 N N 3.038 121.738 118.700 -0.001 0.000 3.049 284 N HA -0.189 4.551 4.740 0.000 0.000 0.243 284 N C -0.772 174.738 175.510 -0.001 0.000 1.053 284 N CA 0.987 54.036 53.050 -0.001 0.000 0.869 284 N CB -1.363 37.122 38.487 -0.002 0.000 1.114 284 N HN 0.683 nan 8.380 nan 0.000 0.547 285 N N -3.144 115.556 118.700 -0.000 0.000 2.909 285 N HA -0.162 4.578 4.740 0.000 0.000 0.242 285 N C -1.223 174.283 175.510 -0.006 0.000 0.975 285 N CA 1.667 54.718 53.050 0.001 0.000 0.921 285 N CB -1.133 37.358 38.487 0.006 0.000 1.112 285 N HN 0.444 nan 8.380 nan 0.000 0.581 286 T N 0.033 114.581 114.554 -0.010 0.000 2.815 286 T HA 0.787 5.137 4.350 0.000 0.000 0.289 286 T C -0.539 174.148 174.700 -0.022 0.000 1.000 286 T CA 0.026 62.115 62.100 -0.018 0.000 0.958 286 T CB 1.574 70.435 68.868 -0.013 0.000 0.944 286 T HN 0.344 nan 8.240 nan 0.000 0.442 287 A N 3.148 125.945 122.820 -0.038 0.000 2.422 287 A HA 0.761 5.081 4.320 0.000 0.000 0.302 287 A C -1.016 176.538 177.584 -0.051 0.000 1.041 287 A CA -0.777 51.238 52.037 -0.036 0.000 0.708 287 A CB 1.168 20.146 19.000 -0.035 0.000 1.257 287 A HN 0.734 nan 8.150 nan 0.000 0.414 288 L N 3.072 124.277 121.223 -0.030 0.000 2.315 288 L HA 0.427 4.767 4.340 0.000 0.000 0.283 288 L C -0.705 176.151 176.870 -0.024 0.000 1.089 288 L CA 0.123 54.947 54.840 -0.028 0.000 0.833 288 L CB -0.028 42.026 42.059 -0.010 0.000 1.170 288 L HN 0.547 nan 8.230 nan 0.000 0.442 289 L N 6.450 127.643 121.223 -0.050 0.000 2.328 289 L HA 0.316 4.656 4.340 0.000 0.000 0.280 289 L C 0.495 177.387 176.870 0.036 0.000 1.111 289 L CA -0.450 54.381 54.840 -0.014 0.000 0.909 289 L CB -0.247 41.728 42.059 -0.140 0.000 1.277 289 L HN 0.594 nan 8.230 nan 0.000 0.433 290 K N 1.781 122.213 120.400 0.053 0.000 2.436 290 K HA 0.201 4.521 4.320 0.000 0.000 0.275 290 K C 1.265 177.899 176.600 0.056 0.000 0.999 290 K CA 0.693 57.007 56.287 0.044 0.000 0.980 290 K CB 0.642 33.165 32.500 0.037 0.000 0.919 290 K HN 0.765 nan 8.250 nan 0.000 0.484 291 G N 0.958 109.782 108.800 0.040 0.000 2.257 291 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 291 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 291 G C 0.204 175.133 174.900 0.049 0.000 0.984 291 G CA 0.309 45.432 45.100 0.039 0.000 0.626 291 G HN 0.428 nan 8.290 nan 0.000 0.540 292 V N 0.877 120.832 119.914 0.068 0.000 2.470 292 V HA 0.435 4.555 4.120 0.000 0.000 0.276 292 V C 1.268 177.390 176.094 0.046 0.000 1.040 292 V CA 0.545 62.895 62.300 0.084 0.000 1.008 292 V CB 1.468 33.376 31.823 0.141 0.000 0.990 292 V HN 0.212 nan 8.190 nan 0.000 0.477 293 V N 2.831 122.769 119.914 0.040 0.000 3.408 293 V HA 0.205 4.325 4.120 0.000 0.000 0.263 293 V C 0.644 176.754 176.094 0.026 0.000 1.503 293 V CA 0.502 62.817 62.300 0.026 0.000 1.046 293 V CB 1.204 33.039 31.823 0.021 0.000 0.851 293 V HN 0.738 nan 8.190 nan 0.000 0.435 294 S N 0.590 116.309 115.700 0.032 0.000 2.482 294 S HA 0.488 4.958 4.470 0.000 0.000 0.303 294 S C 0.847 175.470 174.600 0.037 0.000 1.091 294 S CA -0.518 57.700 58.200 0.030 0.000 1.057 294 S CB 1.726 64.941 63.200 0.024 0.000 1.031 294 S HN 0.497 nan 8.310 nan 0.000 0.485 295 R N 3.778 124.299 120.500 0.035 0.000 2.223 295 R HA 0.293 4.633 4.340 0.000 0.000 0.198 295 R C 1.170 177.475 176.300 0.009 0.000 0.984 295 R CA 0.385 56.504 56.100 0.030 0.000 1.018 295 R CB -0.136 30.182 30.300 0.030 0.000 0.945 295 R HN 0.350 nan 8.270 nan 0.000 0.479 296 K N 1.418 121.834 120.400 0.027 0.000 2.155 296 K HA -0.002 4.318 4.320 0.000 0.000 0.203 296 K C 1.375 177.975 176.600 -0.000 0.000 1.052 296 K CA 1.299 57.602 56.287 0.025 0.000 0.948 296 K CB 0.070 32.598 32.500 0.047 0.000 0.728 296 K HN 0.332 nan 8.250 nan 0.000 0.448 297 K N 0.400 120.802 120.400 0.002 0.000 2.313 297 K HA 0.082 4.402 4.320 0.000 0.000 0.197 297 K C 1.888 178.478 176.600 -0.018 0.000 1.061 297 K CA 0.391 56.673 56.287 -0.008 0.000 0.980 297 K CB 0.431 32.931 32.500 0.000 0.000 0.888 297 K HN 0.096 nan 8.250 nan 0.000 0.502 298 Q N -0.375 119.425 119.800 0.001 0.000 2.316 298 Q HA 0.108 4.448 4.340 0.000 0.000 0.235 298 Q C 1.564 177.584 176.000 0.032 0.000 0.863 298 Q CA 0.092 55.899 55.803 0.006 0.000 0.939 298 Q CB 1.126 29.894 28.738 0.050 0.000 1.108 298 Q HN -0.016 nan 8.270 nan 0.000 0.522 299 V N -0.612 119.344 119.914 0.072 0.000 2.599 299 V HA -0.073 4.047 4.120 0.000 0.000 0.237 299 V C 2.001 178.090 176.094 -0.007 0.000 1.081 299 V CA 0.705 63.117 62.300 0.186 0.000 1.107 299 V CB -0.074 31.846 31.823 0.161 0.000 0.808 299 V HN 0.041 nan 8.190 nan 0.000 0.486 300 V N 1.964 121.798 119.914 -0.134 0.000 2.324 300 V HA -0.158 3.962 4.120 0.000 0.000 0.250 300 V C 0.264 176.243 176.094 -0.191 0.000 1.060 300 V CA 2.765 64.899 62.300 -0.277 0.000 1.042 300 V CB -1.940 29.660 31.823 -0.373 0.000 0.650 300 V HN 0.527 nan 8.190 nan 0.000 0.450 301 P HA -0.070 nan 4.420 nan 0.000 0.219 301 P C 1.891 179.109 177.300 -0.136 0.000 1.150 301 P CA 1.237 64.268 63.100 -0.115 0.000 0.814 301 P CB 0.089 31.735 31.700 -0.089 0.000 0.787 302 V N -0.581 119.221 119.914 -0.187 0.000 2.951 302 V HA -0.004 4.116 4.120 0.000 0.000 0.255 302 V C 2.241 178.206 176.094 -0.215 0.000 1.088 302 V CA 0.809 62.953 62.300 -0.261 0.000 1.109 302 V CB -0.755 30.773 31.823 -0.493 0.000 0.724 302 V HN -0.024 nan 8.190 nan 0.000 0.471 303 L N -0.936 120.202 121.223 -0.141 0.000 2.416 303 L HA 0.007 4.347 4.340 0.000 0.000 0.216 303 L C 2.334 179.162 176.870 -0.070 0.000 1.098 303 L CA 1.222 56.025 54.840 -0.062 0.000 0.840 303 L CB -0.082 41.974 42.059 -0.006 0.000 0.981 303 L HN 0.331 nan 8.230 nan 0.000 0.462 304 T N -1.487 113.010 114.554 -0.095 0.000 2.857 304 T HA -0.172 4.178 4.350 0.000 0.000 0.266 304 T C 1.355 176.023 174.700 -0.054 0.000 1.048 304 T CA 1.065 63.121 62.100 -0.073 0.000 1.139 304 T CB -0.084 68.737 68.868 -0.078 0.000 0.874 304 T HN 0.238 nan 8.240 nan 0.000 0.455 305 D N 0.999 121.359 120.400 -0.067 0.000 2.328 305 D HA 0.286 4.926 4.640 0.000 0.000 0.226 305 D C 0.462 176.731 176.300 -0.052 0.000 1.066 305 D CA -0.115 53.851 54.000 -0.057 0.000 0.861 305 D CB 0.158 40.917 40.800 -0.069 0.000 0.912 305 D HN 0.362 nan 8.370 nan 0.000 0.521 306 A N 0.000 122.791 122.820 -0.048 0.000 2.254 306 A HA 0.000 4.320 4.320 0.000 0.000 0.244 306 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 306 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486