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 2x86_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIIVTGGAGF IGSNIVKALN DKGITDILVV DNLKDGTKFV NLVDLNIADY DATA SEQUENCE MDKEDFLIQI MAGEEFGDVE AIFHEGACSS TTEWDGKYMM DNNYQYSKEL DATA SEQUENCE LHYCLEREIP FLYASSAATY GGRTSDFIES REYEKPLNVF GYSKFLFDEY DATA SEQUENCE VRQILPEANS QIVGFRYFNV YGPREGHKGS MASVAFHLNT QLNNGESPKL DATA SEQUENCE FEGSENFKRD FVYVGDVADV NLWFLENGVS GIFNLGTGRA ESFQAVADAT DATA SEQUENCE LAYHKKGQIE YIPFPDKLKG RYQAFTQADL TNLRAAGYDK PFKTVAEGVT DATA SEQUENCE EYMAWLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 I N 4.878 125.508 120.570 0.100 0.000 2.569 2 I HA 0.546 4.715 4.170 -0.000 0.000 0.296 2 I C -0.891 175.284 176.117 0.097 0.000 1.028 2 I CA -0.804 60.574 61.300 0.130 0.000 1.082 2 I CB 2.306 40.422 38.000 0.193 0.000 1.264 2 I HN 0.612 nan 8.210 nan 0.000 0.429 3 I N 6.137 126.765 120.570 0.097 0.000 2.378 3 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 3 I C -0.783 175.381 176.117 0.078 0.000 0.992 3 I CA -0.790 60.511 61.300 0.001 0.000 1.154 3 I CB 1.783 39.728 38.000 -0.091 0.000 1.315 3 I HN 0.131 nan 8.210 nan 0.000 0.448 4 V N 4.710 124.626 119.914 0.004 0.000 2.325 4 V HA 0.245 4.365 4.120 -0.000 0.000 0.280 4 V C 0.378 176.441 176.094 -0.052 0.000 1.016 4 V CA -0.661 61.667 62.300 0.047 0.000 0.818 4 V CB 1.364 33.192 31.823 0.008 0.000 1.019 4 V HN 0.863 nan 8.190 nan 0.000 0.434 5 T N 0.913 115.465 114.554 -0.004 0.000 2.904 5 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 5 T C 1.236 175.932 174.700 -0.008 0.000 1.018 5 T CA 0.529 62.611 62.100 -0.030 0.000 1.075 5 T CB 1.412 70.375 68.868 0.158 0.000 0.986 5 T HN 1.835 nan 8.240 nan 0.000 0.523 6 G N 1.256 110.032 108.800 -0.040 0.000 2.168 6 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G C 1.108 175.987 174.900 -0.034 0.000 0.997 6 G CA 0.346 45.426 45.100 -0.033 0.000 0.708 6 G HN 1.487 nan 8.290 nan 0.000 0.520 7 G N -0.051 108.726 108.800 -0.038 0.000 2.479 7 G HA2 0.201 4.161 3.960 -0.000 0.000 0.220 7 G HA3 0.201 4.161 3.960 -0.000 0.000 0.220 7 G C 1.565 176.451 174.900 -0.023 0.000 1.115 7 G CA 1.990 47.068 45.100 -0.038 0.000 0.757 7 G HN 1.648 nan 8.290 nan 0.000 0.560 8 A N -0.207 122.610 122.820 -0.006 0.000 2.348 8 A HA 0.613 4.933 4.320 -0.000 0.000 0.224 8 A C 1.502 178.996 177.584 -0.151 0.000 1.227 8 A CA 0.758 52.769 52.037 -0.044 0.000 0.885 8 A CB 0.058 19.059 19.000 0.002 0.000 0.933 8 A HN 0.499 nan 8.150 nan 0.000 0.506 9 G N -1.766 106.976 108.800 -0.096 0.000 2.525 9 G HA2 0.361 4.320 3.960 -0.000 0.000 0.287 9 G HA3 0.361 4.320 3.960 -0.000 0.000 0.287 9 G C 0.644 175.608 174.900 0.107 0.000 1.350 9 G CA -0.125 44.949 45.100 -0.043 0.000 1.039 9 G HN 0.099 nan 8.290 nan 0.000 0.513 10 F N -0.061 119.941 119.950 0.086 0.000 2.000 10 F HA -0.051 4.476 4.527 -0.000 0.000 0.295 10 F C 2.501 178.199 175.800 -0.171 0.000 1.159 10 F CA 1.440 59.419 58.000 -0.035 0.000 1.171 10 F CB -0.620 38.314 39.000 -0.110 0.000 0.971 10 F HN 0.215 nan 8.300 nan 0.000 0.479 11 I N 0.240 120.502 120.570 -0.512 0.000 2.252 11 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 11 I C 2.733 178.603 176.117 -0.413 0.000 1.102 11 I CA 1.292 62.166 61.300 -0.711 0.000 1.385 11 I CB -1.354 36.258 38.000 -0.646 0.000 1.064 11 I HN 0.352 nan 8.210 nan 0.000 0.414 12 G N 0.942 109.604 108.800 -0.231 0.000 2.476 12 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.218 12 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.218 12 G C 1.807 176.599 174.900 -0.180 0.000 1.164 12 G CA 1.315 46.317 45.100 -0.164 0.000 0.768 12 G HN 0.513 nan 8.290 nan 0.000 0.560 13 S N 0.745 116.354 115.700 -0.152 0.000 2.399 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 13 S C 2.044 176.533 174.600 -0.186 0.000 1.022 13 S CA 1.363 59.485 58.200 -0.131 0.000 0.983 13 S CB -0.433 62.717 63.200 -0.083 0.000 0.803 13 S HN 0.414 nan 8.310 nan 0.000 0.480 14 N N 1.548 120.084 118.700 -0.273 0.000 2.244 14 N HA 0.099 4.839 4.740 -0.000 0.000 0.183 14 N C 1.752 177.073 175.510 -0.316 0.000 1.016 14 N CA 1.359 54.211 53.050 -0.331 0.000 0.866 14 N CB -0.291 37.905 38.487 -0.485 0.000 0.980 14 N HN 0.487 nan 8.380 nan 0.000 0.430 15 I N 0.739 121.104 120.570 -0.341 0.000 2.252 15 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 15 I C 2.176 178.105 176.117 -0.314 0.000 1.102 15 I CA 0.694 61.759 61.300 -0.392 0.000 1.385 15 I CB -0.269 37.419 38.000 -0.520 0.000 1.064 15 I HN -0.117 nan 8.210 nan 0.000 0.414 16 V N 1.177 120.952 119.914 -0.231 0.000 2.287 16 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 16 V C 2.573 178.593 176.094 -0.123 0.000 1.053 16 V CA 2.054 64.265 62.300 -0.148 0.000 1.027 16 V CB -0.777 30.987 31.823 -0.097 0.000 0.646 16 V HN 0.433 nan 8.190 nan 0.000 0.447 17 K N 0.143 120.464 120.400 -0.132 0.000 2.032 17 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 17 K C 2.231 178.770 176.600 -0.102 0.000 1.048 17 K CA 1.690 57.916 56.287 -0.102 0.000 0.927 17 K CB -0.354 32.078 32.500 -0.113 0.000 0.712 17 K HN 0.430 nan 8.250 nan 0.000 0.441 18 A N 1.435 124.169 122.820 -0.143 0.000 1.908 18 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 18 A C 2.172 179.699 177.584 -0.095 0.000 1.181 18 A CA 1.363 53.325 52.037 -0.126 0.000 0.627 18 A CB -0.589 18.311 19.000 -0.167 0.000 0.818 18 A HN 0.324 nan 8.150 nan 0.000 0.445 19 L N -0.542 120.613 121.223 -0.113 0.000 2.046 19 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 19 L C 2.414 179.263 176.870 -0.035 0.000 1.077 19 L CA 1.672 56.471 54.840 -0.067 0.000 0.747 19 L CB -0.721 41.295 42.059 -0.072 0.000 0.896 19 L HN 0.509 nan 8.230 nan 0.000 0.432 20 N N -0.147 118.529 118.700 -0.039 0.000 2.061 20 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 20 N C 1.285 176.787 175.510 -0.014 0.000 1.030 20 N CA 1.498 54.537 53.050 -0.019 0.000 0.856 20 N CB -0.112 38.364 38.487 -0.019 0.000 1.023 20 N HN 0.320 nan 8.380 nan 0.000 0.424 21 D N 0.683 121.069 120.400 -0.023 0.000 2.218 21 D HA -0.084 4.556 4.640 -0.000 0.000 0.204 21 D C 1.046 177.341 176.300 -0.009 0.000 0.976 21 D CA 1.086 55.077 54.000 -0.016 0.000 0.853 21 D CB -0.018 40.768 40.800 -0.023 0.000 0.939 21 D HN 0.253 nan 8.370 nan 0.000 0.481 22 K N -0.482 119.912 120.400 -0.010 0.000 2.417 22 K HA 0.198 4.518 4.320 -0.000 0.000 0.196 22 K C 0.912 177.515 176.600 0.006 0.000 1.023 22 K CA 0.337 56.624 56.287 0.000 0.000 1.122 22 K CB 0.749 33.251 32.500 0.004 0.000 0.850 22 K HN 0.110 nan 8.250 nan 0.000 0.521 23 G N 1.844 110.647 108.800 0.005 0.000 2.143 23 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.249 23 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.249 23 G C 0.072 174.980 174.900 0.014 0.000 0.981 23 G CA -0.232 44.874 45.100 0.009 0.000 0.665 23 G HN 0.270 nan 8.290 nan 0.000 0.528 24 I N 1.641 122.219 120.570 0.013 0.000 2.315 24 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 24 I C 1.410 177.537 176.117 0.017 0.000 1.006 24 I CA 0.347 61.660 61.300 0.021 0.000 1.265 24 I CB 1.630 39.648 38.000 0.030 0.000 1.387 24 I HN 0.234 nan 8.210 nan 0.000 0.475 25 T N -0.901 113.667 114.554 0.024 0.000 3.016 25 T HA 0.082 4.432 4.350 -0.000 0.000 0.271 25 T C 0.546 175.265 174.700 0.031 0.000 0.968 25 T CA -0.252 61.861 62.100 0.023 0.000 0.891 25 T CB 0.027 68.909 68.868 0.022 0.000 1.149 25 T HN 0.367 nan 8.240 nan 0.000 0.524 26 D N 1.944 122.367 120.400 0.038 0.000 2.671 26 D HA 0.305 4.945 4.640 -0.000 0.000 0.228 26 D C -0.556 175.773 176.300 0.050 0.000 1.102 26 D CA -0.257 53.771 54.000 0.046 0.000 1.044 26 D CB -0.701 40.130 40.800 0.051 0.000 1.113 26 D HN 0.553 nan 8.370 nan 0.000 0.480 27 I N 2.031 122.625 120.570 0.040 0.000 2.474 27 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 27 I C -0.386 175.740 176.117 0.016 0.000 1.005 27 I CA -1.254 60.065 61.300 0.031 0.000 1.113 27 I CB 2.231 40.243 38.000 0.019 0.000 1.289 27 I HN -0.001 nan 8.210 nan 0.000 0.436 28 L N 7.919 129.133 121.223 -0.015 0.000 2.272 28 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 28 L C -0.782 176.005 176.870 -0.139 0.000 1.032 28 L CA -0.247 54.549 54.840 -0.075 0.000 0.810 28 L CB 1.366 43.351 42.059 -0.124 0.000 1.205 28 L HN 0.319 nan 8.230 nan 0.000 0.422 29 V N 6.186 126.031 119.914 -0.115 0.000 2.407 29 V HA 0.446 4.566 4.120 -0.000 0.000 0.278 29 V C -0.200 175.672 176.094 -0.370 0.000 1.037 29 V CA -0.504 61.715 62.300 -0.135 0.000 0.900 29 V CB 1.652 33.508 31.823 0.055 0.000 0.983 29 V HN 0.564 nan 8.190 nan 0.000 0.459 30 V N 5.134 124.798 119.914 -0.417 0.000 2.417 30 V HA 0.627 4.747 4.120 -0.000 0.000 0.291 30 V C -0.206 175.712 176.094 -0.293 0.000 1.024 30 V CA -0.203 61.774 62.300 -0.539 0.000 0.861 30 V CB 1.572 32.938 31.823 -0.760 0.000 0.985 30 V HN 0.987 nan 8.190 nan 0.000 0.436 31 D N 3.084 123.331 120.400 -0.256 0.000 2.970 31 D HA 0.267 4.907 4.640 -0.000 0.000 0.344 31 D C -1.706 174.645 176.300 0.084 0.000 1.365 31 D CA -0.515 53.480 54.000 -0.008 0.000 0.910 31 D CB 2.292 43.176 40.800 0.141 0.000 1.445 31 D HN 0.517 nan 8.370 nan 0.000 0.532 32 N N 1.226 120.002 118.700 0.128 0.000 2.576 32 N HA 0.233 4.973 4.740 -0.000 0.000 0.269 32 N C -0.855 174.733 175.510 0.131 0.000 1.058 32 N CA -0.295 52.838 53.050 0.138 0.000 0.860 32 N CB 0.884 39.428 38.487 0.095 0.000 1.249 32 N HN 0.246 nan 8.380 nan 0.000 0.525 33 L N 3.006 124.325 121.223 0.160 0.000 2.653 33 L HA 0.337 4.677 4.340 -0.000 0.000 0.232 33 L C 1.838 178.736 176.870 0.047 0.000 1.169 33 L CA 0.199 55.081 54.840 0.071 0.000 0.951 33 L CB -0.353 41.693 42.059 -0.022 0.000 1.181 33 L HN 0.576 nan 8.230 nan 0.000 0.460 34 K N 0.498 120.934 120.400 0.061 0.000 2.059 34 K HA -0.236 4.083 4.320 -0.000 0.000 0.212 34 K C 0.654 177.278 176.600 0.040 0.000 1.050 34 K CA 1.694 58.009 56.287 0.047 0.000 0.927 34 K CB -0.322 32.206 32.500 0.048 0.000 0.714 34 K HN 0.312 nan 8.250 nan 0.000 0.447 35 D N -0.354 120.072 120.400 0.044 0.000 2.383 35 D HA 0.106 4.746 4.640 -0.000 0.000 0.245 35 D C 1.007 177.339 176.300 0.052 0.000 1.263 35 D CA 0.294 54.324 54.000 0.049 0.000 0.936 35 D CB 0.614 41.450 40.800 0.060 0.000 1.053 35 D HN 0.339 nan 8.370 nan 0.000 0.507 36 G N 2.601 111.436 108.800 0.059 0.000 2.479 36 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 36 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 36 G C 1.465 176.482 174.900 0.194 0.000 1.115 36 G CA 1.267 46.416 45.100 0.081 0.000 0.757 36 G HN 0.593 nan 8.290 nan 0.000 0.560 37 T N -0.845 113.808 114.554 0.165 0.000 2.977 37 T HA -0.009 4.341 4.350 -0.000 0.000 0.271 37 T C 2.018 176.765 174.700 0.078 0.000 1.105 37 T CA 1.216 63.432 62.100 0.195 0.000 1.116 37 T CB -0.219 68.726 68.868 0.128 0.000 0.878 37 T HN 0.342 nan 8.240 nan 0.000 0.509 38 K N 0.724 121.141 120.400 0.027 0.000 2.362 38 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 38 K C 1.787 178.313 176.600 -0.123 0.000 1.046 38 K CA 1.226 57.434 56.287 -0.133 0.000 0.952 38 K CB -0.502 31.868 32.500 -0.216 0.000 0.753 38 K HN 0.712 nan 8.250 nan 0.000 0.466 39 F N 1.158 121.058 119.950 -0.082 0.000 2.202 39 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 39 F C 1.856 177.634 175.800 -0.037 0.000 1.082 39 F CA 0.954 58.905 58.000 -0.081 0.000 1.313 39 F CB -1.236 37.715 39.000 -0.081 0.000 1.024 39 F HN -0.183 nan 8.300 nan 0.000 0.495 40 V N 0.186 119.279 119.914 -1.370 0.000 2.370 40 V HA -0.376 3.744 4.120 -0.000 0.000 0.252 40 V C 2.056 177.937 176.094 -0.354 0.000 1.068 40 V CA 2.402 64.123 62.300 -0.966 0.000 1.061 40 V CB -1.417 30.061 31.823 -0.574 0.000 0.656 40 V HN 0.476 nan 8.190 nan 0.000 0.455 41 N N 0.586 119.149 118.700 -0.228 0.000 2.443 41 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 41 N C 1.577 177.049 175.510 -0.064 0.000 1.037 41 N CA 1.685 54.681 53.050 -0.091 0.000 0.896 41 N CB -0.261 38.175 38.487 -0.084 0.000 0.959 41 N HN 0.555 nan 8.380 nan 0.000 0.442 42 L N -0.822 120.361 121.223 -0.066 0.000 2.609 42 L HA 0.172 4.512 4.340 -0.000 0.000 0.230 42 L C 2.024 178.907 176.870 0.022 0.000 1.087 42 L CA 0.000 54.834 54.840 -0.009 0.000 0.874 42 L CB 0.087 42.154 42.059 0.014 0.000 1.114 42 L HN -0.130 nan 8.230 nan 0.000 0.488 43 V N 1.748 121.673 119.914 0.018 0.000 2.380 43 V HA -0.281 3.838 4.120 -0.000 0.000 0.251 43 V C 1.843 177.977 176.094 0.066 0.000 1.063 43 V CA 2.625 64.980 62.300 0.092 0.000 1.055 43 V CB -0.268 31.630 31.823 0.126 0.000 0.657 43 V HN 0.718 nan 8.190 nan 0.000 0.455 44 D N -1.526 118.900 120.400 0.043 0.000 2.340 44 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 44 D C 0.614 176.936 176.300 0.037 0.000 1.081 44 D CA -0.001 54.027 54.000 0.047 0.000 0.842 44 D CB -0.187 40.649 40.800 0.059 0.000 0.934 44 D HN 0.466 nan 8.370 nan 0.000 0.511 45 L N -0.279 120.961 121.223 0.029 0.000 2.347 45 L HA 0.424 4.764 4.340 -0.000 0.000 0.268 45 L C 0.101 176.985 176.870 0.023 0.000 1.019 45 L CA -1.017 53.834 54.840 0.017 0.000 0.806 45 L CB 0.930 42.989 42.059 0.001 0.000 1.339 45 L HN -0.204 nan 8.230 nan 0.000 0.463 46 N N 1.950 120.660 118.700 0.017 0.000 2.491 46 N HA 0.520 5.260 4.740 -0.000 0.000 0.274 46 N C -1.117 174.407 175.510 0.023 0.000 1.023 46 N CA -0.244 52.820 53.050 0.022 0.000 0.902 46 N CB 2.110 40.609 38.487 0.020 0.000 1.267 46 N HN 0.493 nan 8.380 nan 0.000 0.503 47 I N -2.253 118.336 120.570 0.032 0.000 3.108 47 I HA 0.756 4.926 4.170 -0.000 0.000 0.312 47 I C 0.674 176.818 176.117 0.045 0.000 1.095 47 I CA -0.999 60.323 61.300 0.037 0.000 1.000 47 I CB 2.045 40.073 38.000 0.046 0.000 1.229 47 I HN 0.225 nan 8.210 nan 0.000 0.454 48 A N 1.106 123.954 122.820 0.047 0.000 1.956 48 A HA 0.235 4.555 4.320 -0.000 0.000 0.212 48 A C 0.357 177.979 177.584 0.064 0.000 1.188 48 A CA 1.230 53.298 52.037 0.052 0.000 0.675 48 A CB -0.277 18.754 19.000 0.053 0.000 0.845 48 A HN 0.891 nan 8.150 nan 0.000 0.455 49 D N -4.356 116.086 120.400 0.069 0.000 2.653 49 D HA 0.442 5.081 4.640 -0.000 0.000 0.258 49 D C -1.877 174.491 176.300 0.114 0.000 1.252 49 D CA -0.373 53.681 54.000 0.089 0.000 0.777 49 D CB 0.865 41.711 40.800 0.076 0.000 1.339 49 D HN 0.043 nan 8.370 nan 0.000 0.422 50 Y N 1.628 121.933 120.300 0.008 0.000 2.442 50 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 50 Y C -1.492 174.411 175.900 0.006 0.000 0.976 50 Y CA -0.788 57.307 58.100 -0.008 0.000 1.040 50 Y CB 1.552 40.013 38.460 0.002 0.000 1.228 50 Y HN 0.485 nan 8.280 nan 0.000 0.451 51 M N 5.024 124.105 119.600 -0.864 0.000 2.446 51 M HA 0.299 4.779 4.480 -0.000 0.000 0.294 51 M C -1.798 174.090 176.300 -0.686 0.000 1.158 51 M CA -0.729 54.273 55.300 -0.496 0.000 0.899 51 M CB 1.758 34.233 32.600 -0.208 0.000 1.687 51 M HN 0.866 nan 8.290 nan 0.000 0.455 52 D N 2.390 122.664 120.400 -0.211 0.000 2.372 52 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 52 D C 1.044 177.360 176.300 0.027 0.000 1.121 52 D CA 0.172 54.149 54.000 -0.040 0.000 0.898 52 D CB 1.173 42.039 40.800 0.111 0.000 1.202 52 D HN 0.631 nan 8.370 nan 0.000 0.428 53 K N 2.133 122.571 120.400 0.063 0.000 2.113 53 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 53 K C 1.485 178.278 176.600 0.322 0.000 1.047 53 K CA 1.343 57.744 56.287 0.190 0.000 0.928 53 K CB -0.037 32.512 32.500 0.083 0.000 0.716 53 K HN 0.353 nan 8.250 nan 0.000 0.446 54 E N 1.595 121.926 120.200 0.217 0.000 2.072 54 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 54 E C 1.517 178.203 176.600 0.144 0.000 0.982 54 E CA 1.612 58.126 56.400 0.190 0.000 0.803 54 E CB -0.170 29.617 29.700 0.145 0.000 0.755 54 E HN 0.344 nan 8.360 nan 0.000 0.453 55 D N -0.396 120.089 120.400 0.141 0.000 2.117 55 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 55 D C 1.733 178.122 176.300 0.149 0.000 0.982 55 D CA 0.787 54.860 54.000 0.122 0.000 0.828 55 D CB -0.430 40.442 40.800 0.120 0.000 0.967 55 D HN 0.216 nan 8.370 nan 0.000 0.464 56 F N 1.707 121.672 119.950 0.025 0.000 2.069 56 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 56 F C 2.209 177.982 175.800 -0.045 0.000 1.113 56 F CA 0.899 58.897 58.000 -0.003 0.000 1.214 56 F CB -0.610 38.365 39.000 -0.042 0.000 0.978 56 F HN -0.113 nan 8.300 nan 0.000 0.474 57 L N 0.503 121.677 121.223 -0.082 0.000 2.012 57 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 57 L C 2.322 179.023 176.870 -0.281 0.000 1.073 57 L CA 1.895 56.518 54.840 -0.362 0.000 0.748 57 L CB -0.906 40.972 42.059 -0.302 0.000 0.891 57 L HN 0.263 nan 8.230 nan 0.000 0.431 58 I N -0.897 119.596 120.570 -0.128 0.000 2.151 58 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 58 I C 2.557 178.602 176.117 -0.121 0.000 1.080 58 I CA 1.670 62.913 61.300 -0.094 0.000 1.339 58 I CB -0.337 37.646 38.000 -0.030 0.000 1.039 58 I HN 0.439 nan 8.210 nan 0.000 0.409 59 Q N -0.004 119.725 119.800 -0.118 0.000 2.079 59 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 59 Q C 2.396 178.273 176.000 -0.205 0.000 0.974 59 Q CA 1.136 56.869 55.803 -0.117 0.000 0.840 59 Q CB 0.034 28.775 28.738 0.005 0.000 0.898 59 Q HN 0.429 nan 8.270 nan 0.000 0.430 60 I N 0.801 121.141 120.570 -0.384 0.000 2.118 60 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 60 I C 2.226 178.213 176.117 -0.216 0.000 1.070 60 I CA 1.758 62.734 61.300 -0.539 0.000 1.327 60 I CB -0.809 36.694 38.000 -0.828 0.000 1.034 60 I HN 0.375 nan 8.210 nan 0.000 0.405 61 M N -0.301 119.170 119.600 -0.215 0.000 2.394 61 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 61 M C 2.057 178.308 176.300 -0.082 0.000 1.073 61 M CA 1.262 56.481 55.300 -0.134 0.000 1.111 61 M CB -0.338 32.171 32.600 -0.152 0.000 1.401 61 M HN 0.203 nan 8.290 nan 0.000 0.448 62 A N 0.002 122.772 122.820 -0.084 0.000 2.208 62 A HA 0.340 4.660 4.320 -0.000 0.000 0.209 62 A C 1.598 179.157 177.584 -0.041 0.000 1.161 62 A CA 0.810 52.809 52.037 -0.063 0.000 0.782 62 A CB -0.662 18.296 19.000 -0.070 0.000 0.816 62 A HN 0.606 nan 8.150 nan 0.000 0.477 63 G N 0.278 109.080 108.800 0.002 0.000 2.225 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G C -0.283 174.624 174.900 0.012 0.000 1.060 63 G CA 0.212 45.354 45.100 0.071 0.000 0.833 63 G HN 0.530 nan 8.290 nan 0.000 0.498 64 E N 0.472 120.622 120.200 -0.084 0.000 2.398 64 E HA 0.253 4.603 4.350 -0.000 0.000 0.263 64 E C 0.532 176.951 176.600 -0.302 0.000 1.046 64 E CA 0.054 56.300 56.400 -0.257 0.000 0.908 64 E CB 0.769 30.192 29.700 -0.461 0.000 0.963 64 E HN 0.448 nan 8.360 nan 0.000 0.431 65 E N 1.086 121.108 120.200 -0.298 0.000 2.277 65 E HA 0.197 4.547 4.350 -0.000 0.000 0.274 65 E C 0.051 176.400 176.600 -0.418 0.000 1.022 65 E CA -0.380 55.904 56.400 -0.194 0.000 0.853 65 E CB 0.440 30.100 29.700 -0.067 0.000 1.086 65 E HN 0.383 nan 8.360 nan 0.000 0.397 66 F N 0.356 120.394 119.950 0.145 0.000 2.654 66 F HA 0.318 4.845 4.527 -0.000 0.000 0.303 66 F C 1.294 177.153 175.800 0.099 0.000 1.099 66 F CA 0.351 58.424 58.000 0.122 0.000 1.270 66 F CB 0.555 39.650 39.000 0.158 0.000 1.024 66 F HN 0.708 nan 8.300 nan 0.000 0.548 67 G N 0.362 109.273 108.800 0.185 0.000 2.451 67 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.208 67 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.208 67 G C -1.289 173.694 174.900 0.138 0.000 1.248 67 G CA -0.653 44.528 45.100 0.135 0.000 0.989 67 G HN 0.075 nan 8.290 nan 0.000 0.559 68 D N 0.935 121.404 120.400 0.113 0.000 2.468 68 D HA 0.473 5.113 4.640 -0.000 0.000 0.218 68 D C 0.537 176.906 176.300 0.116 0.000 1.155 68 D CA -0.081 53.977 54.000 0.097 0.000 0.924 68 D CB 0.576 41.417 40.800 0.069 0.000 1.029 68 D HN 0.450 nan 8.370 nan 0.000 0.515 69 V N 4.124 124.125 119.914 0.144 0.000 2.461 69 V HA 0.106 4.226 4.120 -0.000 0.000 0.275 69 V C 1.579 177.742 176.094 0.114 0.000 1.047 69 V CA -0.220 62.173 62.300 0.155 0.000 0.955 69 V CB 1.507 33.465 31.823 0.226 0.000 0.988 69 V HN 0.523 nan 8.190 nan 0.000 0.471 70 E N 3.575 123.834 120.200 0.098 0.000 2.216 70 E HA 0.400 4.749 4.350 -0.000 0.000 0.192 70 E C 0.523 177.156 176.600 0.056 0.000 0.973 70 E CA 0.845 57.289 56.400 0.074 0.000 0.851 70 E CB 0.520 30.264 29.700 0.073 0.000 0.804 70 E HN 0.884 nan 8.360 nan 0.000 0.477 71 A N 0.131 122.985 122.820 0.057 0.000 2.599 71 A HA 0.503 4.823 4.320 -0.000 0.000 0.294 71 A C -1.560 176.025 177.584 0.002 0.000 1.055 71 A CA -0.747 51.275 52.037 -0.026 0.000 0.683 71 A CB 0.893 19.787 19.000 -0.176 0.000 1.278 71 A HN 0.151 nan 8.150 nan 0.000 0.412 72 I N 1.260 121.819 120.570 -0.017 0.000 2.389 72 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 72 I C -1.290 174.750 176.117 -0.128 0.000 0.999 72 I CA -0.265 61.068 61.300 0.054 0.000 1.129 72 I CB 1.393 39.544 38.000 0.251 0.000 1.288 72 I HN 0.545 nan 8.210 nan 0.000 0.444 73 F N 4.606 124.596 119.950 0.066 0.000 2.375 73 F HA 0.193 4.720 4.527 -0.000 0.000 0.362 73 F C 0.627 176.469 175.800 0.071 0.000 1.129 73 F CA -0.477 57.548 58.000 0.041 0.000 1.154 73 F CB 0.192 39.212 39.000 0.034 0.000 1.205 73 F HN 0.448 nan 8.300 nan 0.000 0.513 74 H N 3.861 122.951 119.070 0.032 0.000 2.821 74 H HA 0.256 4.812 4.556 -0.000 0.000 0.262 74 H C 0.459 175.838 175.328 0.084 0.000 1.402 74 H CA -0.488 55.586 56.048 0.043 0.000 1.293 74 H CB 0.234 29.992 29.762 -0.006 0.000 1.533 74 H HN 0.515 nan 8.280 nan 0.000 0.528 75 E N 2.352 122.543 120.200 -0.015 0.000 2.452 75 E HA 0.126 4.476 4.350 -0.000 0.000 0.197 75 E C 1.028 177.546 176.600 -0.137 0.000 1.022 75 E CA 0.258 56.629 56.400 -0.049 0.000 0.890 75 E CB 0.348 30.058 29.700 0.015 0.000 0.918 75 E HN 0.679 nan 8.360 nan 0.000 0.496 76 G N 1.395 110.091 108.800 -0.174 0.000 2.313 76 G HA2 0.390 4.350 3.960 -0.000 0.000 0.250 76 G HA3 0.390 4.350 3.960 -0.000 0.000 0.250 76 G C -0.243 174.514 174.900 -0.238 0.000 1.281 76 G CA 0.587 45.597 45.100 -0.149 0.000 0.917 76 G HN 0.210 nan 8.290 nan 0.000 0.501 77 A N 1.204 123.950 122.820 -0.123 0.000 2.583 77 A HA 0.460 4.780 4.320 -0.000 0.000 0.292 77 A C -0.387 177.208 177.584 0.019 0.000 1.045 77 A CA -0.384 51.607 52.037 -0.076 0.000 0.672 77 A CB 0.508 19.500 19.000 -0.014 0.000 1.283 77 A HN 1.724 nan 8.150 nan 0.000 0.419 78 C N 2.495 121.822 119.300 0.045 0.000 2.540 78 C HA 0.533 4.993 4.460 -0.000 0.000 0.377 78 C C 1.539 176.626 174.990 0.162 0.000 1.274 78 C CA 0.436 59.536 59.018 0.137 0.000 1.718 78 C CB -1.119 26.746 27.740 0.209 0.000 2.391 78 C HN 1.421 nan 8.230 nan 0.000 0.565 79 S N 3.402 119.132 115.700 0.050 0.000 2.557 79 S HA 0.109 4.579 4.470 -0.000 0.000 0.223 79 S C 0.564 174.916 174.600 -0.413 0.000 0.969 79 S CA 0.020 58.142 58.200 -0.130 0.000 0.927 79 S CB -0.115 63.057 63.200 -0.047 0.000 0.806 79 S HN 0.867 nan 8.310 nan 0.000 0.489 80 S N 2.532 118.090 115.700 -0.236 0.000 2.474 80 S HA 0.283 4.753 4.470 -0.000 0.000 0.276 80 S C 1.328 175.717 174.600 -0.351 0.000 1.227 80 S CA -0.013 58.046 58.200 -0.236 0.000 1.050 80 S CB 0.695 63.846 63.200 -0.082 0.000 0.939 80 S HN 0.537 nan 8.310 nan 0.000 0.490 81 T N 0.953 115.278 114.554 -0.381 0.000 3.118 81 T HA -0.034 4.316 4.350 -0.000 0.000 0.260 81 T C 1.332 175.904 174.700 -0.212 0.000 1.139 81 T CA 1.014 62.940 62.100 -0.289 0.000 1.085 81 T CB -0.568 68.201 68.868 -0.164 0.000 0.934 81 T HN 0.703 nan 8.240 nan 0.000 0.518 82 T N -1.705 112.756 114.554 -0.154 0.000 3.092 82 T HA 0.287 4.637 4.350 -0.000 0.000 0.258 82 T C 0.217 174.841 174.700 -0.128 0.000 1.031 82 T CA -0.489 61.566 62.100 -0.074 0.000 0.925 82 T CB 0.014 68.936 68.868 0.089 0.000 1.036 82 T HN 0.287 nan 8.240 nan 0.000 0.544 83 E N 0.773 120.847 120.200 -0.210 0.000 2.257 83 E HA 0.249 4.599 4.350 -0.000 0.000 0.278 83 E C -0.741 175.706 176.600 -0.256 0.000 1.049 83 E CA -0.636 55.706 56.400 -0.095 0.000 0.876 83 E CB 0.175 29.886 29.700 0.018 0.000 1.035 83 E HN 0.561 nan 8.360 nan 0.000 0.419 84 W N 2.410 123.780 121.300 0.118 0.000 3.005 84 W HA 0.170 4.830 4.660 -0.000 0.000 0.374 84 W C 0.085 176.671 176.519 0.111 0.000 1.076 84 W CA -0.557 56.853 57.345 0.109 0.000 1.794 84 W CB 0.801 30.308 29.460 0.079 0.000 1.113 84 W HN 0.447 nan 8.180 nan 0.000 0.584 85 D N 0.402 120.965 120.400 0.272 0.000 2.383 85 D HA 0.064 4.704 4.640 -0.000 0.000 0.245 85 D C 1.488 177.929 176.300 0.236 0.000 1.263 85 D CA 0.486 54.629 54.000 0.238 0.000 0.936 85 D CB 1.093 42.018 40.800 0.208 0.000 1.053 85 D HN 0.208 nan 8.370 nan 0.000 0.507 86 G N 4.037 112.964 108.800 0.212 0.000 2.422 86 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 86 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 86 G C 1.411 176.399 174.900 0.148 0.000 1.140 86 G CA 0.488 45.692 45.100 0.173 0.000 0.775 86 G HN 0.499 nan 8.290 nan 0.000 0.545 87 K N -0.534 119.959 120.400 0.155 0.000 2.009 87 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 87 K C 2.174 178.870 176.600 0.159 0.000 1.049 87 K CA 1.488 57.859 56.287 0.141 0.000 0.929 87 K CB -0.419 32.164 32.500 0.137 0.000 0.714 87 K HN 0.327 nan 8.250 nan 0.000 0.440 88 Y N 0.981 121.332 120.300 0.085 0.000 2.145 88 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 88 Y C 2.335 178.287 175.900 0.087 0.000 1.145 88 Y CA 2.156 60.305 58.100 0.082 0.000 1.148 88 Y CB -0.394 38.110 38.460 0.074 0.000 0.981 88 Y HN 0.113 nan 8.280 nan 0.000 0.507 89 M N -0.286 119.314 119.600 -0.001 0.000 2.080 89 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 89 M C 1.880 178.129 176.300 -0.084 0.000 1.068 89 M CA 1.981 57.229 55.300 -0.086 0.000 1.109 89 M CB -0.387 32.246 32.600 0.056 0.000 1.342 89 M HN 0.287 nan 8.290 nan 0.000 0.405 90 M N -0.405 119.201 119.600 0.010 0.000 2.229 90 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 90 M C 1.740 178.081 176.300 0.069 0.000 1.063 90 M CA 1.410 56.748 55.300 0.063 0.000 1.114 90 M CB -1.582 31.067 32.600 0.082 0.000 1.387 90 M HN 0.273 nan 8.290 nan 0.000 0.420 91 D N 0.207 120.611 120.400 0.006 0.000 2.084 91 D HA -0.133 4.506 4.640 -0.000 0.000 0.196 91 D C 1.739 178.026 176.300 -0.021 0.000 0.985 91 D CA 1.290 55.296 54.000 0.009 0.000 0.826 91 D CB -0.284 40.534 40.800 0.030 0.000 0.978 91 D HN 0.403 nan 8.370 nan 0.000 0.456 92 N N -0.189 118.388 118.700 -0.204 0.000 2.300 92 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 92 N C 1.319 176.721 175.510 -0.180 0.000 1.016 92 N CA 0.911 53.804 53.050 -0.262 0.000 0.876 92 N CB 0.296 38.323 38.487 -0.766 0.000 0.979 92 N HN -0.024 nan 8.380 nan 0.000 0.432 93 N N -0.934 117.674 118.700 -0.154 0.000 2.324 93 N HA -0.037 4.703 4.740 -0.000 0.000 0.192 93 N C 1.176 176.631 175.510 -0.091 0.000 1.046 93 N CA 0.756 53.743 53.050 -0.106 0.000 0.898 93 N CB -0.884 37.545 38.487 -0.096 0.000 1.079 93 N HN 0.213 nan 8.380 nan 0.000 0.456 94 Y N 1.666 121.862 120.300 -0.173 0.000 2.114 94 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 94 Y C 2.602 178.383 175.900 -0.197 0.000 1.119 94 Y CA 1.821 59.806 58.100 -0.192 0.000 1.108 94 Y CB -0.536 37.853 38.460 -0.118 0.000 0.995 94 Y HN -0.004 nan 8.280 nan 0.000 0.491 95 Q N -0.416 119.308 119.800 -0.127 0.000 2.061 95 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 95 Q C 2.212 178.078 176.000 -0.223 0.000 0.984 95 Q CA 2.314 57.987 55.803 -0.217 0.000 0.846 95 Q CB -1.099 27.613 28.738 -0.042 0.000 0.902 95 Q HN 0.717 nan 8.270 nan 0.000 0.421 96 Y N -0.108 120.055 120.300 -0.228 0.000 2.097 96 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 96 Y C 2.426 178.148 175.900 -0.298 0.000 1.152 96 Y CA 2.099 60.083 58.100 -0.194 0.000 1.136 96 Y CB -0.294 38.107 38.460 -0.099 0.000 0.975 96 Y HN 0.127 nan 8.280 nan 0.000 0.498 97 S N 0.074 115.674 115.700 -0.167 0.000 2.370 97 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 97 S C 1.879 176.154 174.600 -0.541 0.000 1.033 97 S CA 1.534 59.420 58.200 -0.524 0.000 1.011 97 S CB -0.277 62.107 63.200 -1.359 0.000 0.852 97 S HN 0.403 nan 8.310 nan 0.000 0.457 98 K N 0.557 120.660 120.400 -0.495 0.000 2.063 98 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 98 K C 2.238 178.752 176.600 -0.143 0.000 1.048 98 K CA 1.307 57.426 56.287 -0.280 0.000 0.928 98 K CB -0.169 32.003 32.500 -0.546 0.000 0.713 98 K HN 0.184 nan 8.250 nan 0.000 0.442 99 E N 0.878 120.938 120.200 -0.234 0.000 2.047 99 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 99 E C 1.825 178.298 176.600 -0.211 0.000 0.987 99 E CA 0.799 57.074 56.400 -0.210 0.000 0.799 99 E CB -0.104 29.392 29.700 -0.339 0.000 0.752 99 E HN 0.022 nan 8.360 nan 0.000 0.449 100 L N 0.093 121.126 121.223 -0.315 0.000 2.012 100 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 100 L C 2.305 178.919 176.870 -0.428 0.000 1.073 100 L CA 1.415 56.078 54.840 -0.295 0.000 0.748 100 L CB -1.007 40.907 42.059 -0.242 0.000 0.891 100 L HN 0.284 nan 8.230 nan 0.000 0.431 101 L N -1.104 119.691 121.223 -0.713 0.000 2.013 101 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 101 L C 2.615 179.186 176.870 -0.498 0.000 1.073 101 L CA 1.941 56.217 54.840 -0.941 0.000 0.753 101 L CB -0.948 40.747 42.059 -0.606 0.000 0.890 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 H N -1.965 116.979 119.070 -0.210 0.000 2.353 102 H HA -0.208 4.348 4.556 -0.000 0.000 0.300 102 H C 2.121 177.395 175.328 -0.091 0.000 1.090 102 H CA 2.130 58.108 56.048 -0.117 0.000 1.327 102 H CB -0.509 29.202 29.762 -0.084 0.000 1.383 102 H HN 0.535 nan 8.280 nan 0.000 0.508 103 Y N 1.012 121.263 120.300 -0.082 0.000 2.128 103 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 103 Y C 2.769 178.630 175.900 -0.066 0.000 1.154 103 Y CA 1.625 59.677 58.100 -0.080 0.000 1.149 103 Y CB -0.628 37.767 38.460 -0.109 0.000 0.976 103 Y HN 0.128 nan 8.280 nan 0.000 0.505 104 C N -0.599 118.725 119.300 0.041 0.000 2.453 104 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 104 C C 2.650 177.592 174.990 -0.079 0.000 1.262 104 C CA 0.736 59.756 59.018 0.003 0.000 1.718 104 C CB -1.504 26.252 27.740 0.027 0.000 2.031 104 C HN 0.601 nan 8.230 nan 0.000 0.480 105 L N 1.073 122.225 121.223 -0.118 0.000 2.042 105 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 105 L C 2.479 179.298 176.870 -0.086 0.000 1.076 105 L CA 1.851 56.631 54.840 -0.101 0.000 0.749 105 L CB -1.025 40.955 42.059 -0.132 0.000 0.893 105 L HN 0.430 nan 8.230 nan 0.000 0.432 106 E N -0.941 119.195 120.200 -0.107 0.000 2.204 106 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 106 E C 1.720 178.235 176.600 -0.143 0.000 0.989 106 E CA 0.717 57.047 56.400 -0.117 0.000 0.824 106 E CB 0.145 29.762 29.700 -0.139 0.000 0.756 106 E HN 0.395 nan 8.360 nan 0.000 0.477 107 R N 0.031 120.423 120.500 -0.181 0.000 2.432 107 R HA 0.122 4.462 4.340 -0.000 0.000 0.260 107 R C -0.363 175.893 176.300 -0.075 0.000 0.935 107 R CA 0.108 56.115 56.100 -0.155 0.000 1.080 107 R CB 0.476 30.632 30.300 -0.239 0.000 1.155 107 R HN 0.107 nan 8.270 nan 0.000 0.531 108 E N 0.770 120.935 120.200 -0.058 0.000 2.360 108 E HA -0.231 4.119 4.350 -0.000 0.000 0.238 108 E C -0.754 175.850 176.600 0.007 0.000 1.186 108 E CA 0.481 56.867 56.400 -0.022 0.000 0.719 108 E CB -1.308 28.381 29.700 -0.019 0.000 1.236 108 E HN 0.431 nan 8.360 nan 0.000 0.386 109 I N 1.039 121.622 120.570 0.022 0.000 2.325 109 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 109 I C -1.977 174.199 176.117 0.098 0.000 1.019 109 I CA -2.224 59.117 61.300 0.069 0.000 1.302 109 I CB 0.649 38.720 38.000 0.118 0.000 1.401 109 I HN -0.221 nan 8.210 nan 0.000 0.485 110 P HA -0.091 nan 4.420 nan 0.000 0.260 110 P C -0.923 176.452 177.300 0.124 0.000 1.172 110 P CA 0.393 63.538 63.100 0.075 0.000 0.760 110 P CB 0.122 31.828 31.700 0.010 0.000 0.773 111 F N 5.594 125.538 119.950 -0.011 0.000 2.460 111 F HA 0.498 5.025 4.527 -0.000 0.000 0.341 111 F C -1.448 174.382 175.800 0.049 0.000 1.130 111 F CA -0.898 57.122 58.000 0.034 0.000 0.962 111 F CB 0.759 39.815 39.000 0.093 0.000 1.171 111 F HN 0.000 nan 8.300 nan 0.000 0.436 112 L N 8.526 129.483 121.223 -0.444 0.000 2.343 112 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 112 L C -0.964 175.699 176.870 -0.345 0.000 0.996 112 L CA -0.754 53.864 54.840 -0.370 0.000 0.831 112 L CB 1.169 43.091 42.059 -0.228 0.000 1.232 112 L HN 0.612 nan 8.230 nan 0.000 0.413 113 Y N 1.633 121.670 120.300 -0.437 0.000 2.633 113 Y HA 0.951 5.501 4.550 -0.000 0.000 0.339 113 Y C -0.441 175.370 175.900 -0.149 0.000 1.045 113 Y CA -1.754 56.164 58.100 -0.304 0.000 1.098 113 Y CB 1.534 39.806 38.460 -0.313 0.000 1.296 113 Y HN 0.531 nan 8.280 nan 0.000 0.494 114 A N 2.058 124.913 122.820 0.059 0.000 2.252 114 A HA 0.578 4.898 4.320 -0.000 0.000 0.309 114 A C 0.086 177.691 177.584 0.034 0.000 1.285 114 A CA -0.136 51.852 52.037 -0.080 0.000 0.900 114 A CB 0.369 19.446 19.000 0.129 0.000 1.157 114 A HN 0.872 nan 8.150 nan 0.000 0.536 115 S N 1.772 117.356 115.700 -0.192 0.000 2.521 115 S HA 0.802 5.272 4.470 -0.000 0.000 0.278 115 S C 0.280 174.832 174.600 -0.080 0.000 1.140 115 S CA 0.235 58.408 58.200 -0.045 0.000 1.028 115 S CB 0.973 64.122 63.200 -0.085 0.000 1.203 115 S HN 1.580 nan 8.310 nan 0.000 0.491 116 S N -1.377 114.275 115.700 -0.079 0.000 2.542 116 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 116 S C 0.107 174.623 174.600 -0.140 0.000 1.148 116 S CA 0.014 58.197 58.200 -0.028 0.000 0.886 116 S CB 0.915 64.196 63.200 0.134 0.000 1.109 116 S HN 1.106 nan 8.310 nan 0.000 0.458 117 A N 3.037 125.713 122.820 -0.241 0.000 2.172 117 A HA 0.316 4.636 4.320 -0.000 0.000 0.216 117 A C 2.086 179.631 177.584 -0.064 0.000 1.154 117 A CA 1.541 53.363 52.037 -0.358 0.000 0.701 117 A CB -0.960 17.316 19.000 -1.207 0.000 0.789 117 A HN 1.409 nan 8.150 nan 0.000 0.465 118 A N 0.137 122.955 122.820 -0.003 0.000 2.076 118 A HA -0.106 4.213 4.320 -0.000 0.000 0.220 118 A C 2.323 179.925 177.584 0.029 0.000 1.160 118 A CA 2.164 54.254 52.037 0.089 0.000 0.653 118 A CB -1.292 17.853 19.000 0.240 0.000 0.801 118 A HN 0.778 nan 8.150 nan 0.000 0.455 119 T N -3.512 110.988 114.554 -0.090 0.000 2.881 119 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 119 T C 1.628 176.216 174.700 -0.187 0.000 1.068 119 T CA 1.540 63.547 62.100 -0.156 0.000 1.131 119 T CB -0.672 68.073 68.868 -0.206 0.000 0.871 119 T HN 0.580 nan 8.240 nan 0.000 0.479 120 Y N 2.027 122.349 120.300 0.036 0.000 2.337 120 Y HA 0.292 4.842 4.550 -0.000 0.000 0.293 120 Y C 2.070 177.976 175.900 0.010 0.000 1.123 120 Y CA 0.133 58.253 58.100 0.034 0.000 1.201 120 Y CB -0.598 37.937 38.460 0.124 0.000 1.011 120 Y HN 0.402 nan 8.280 nan 0.000 0.545 121 G N 0.904 109.813 108.800 0.181 0.000 2.370 121 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.293 121 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.293 121 G C 0.511 175.486 174.900 0.126 0.000 0.992 121 G CA 0.484 45.658 45.100 0.123 0.000 1.247 121 G HN 1.077 nan 8.290 nan 0.000 0.505 122 G N -0.493 108.412 108.800 0.174 0.000 2.815 122 G HA2 0.266 4.226 3.960 -0.000 0.000 0.234 122 G HA3 0.266 4.226 3.960 -0.000 0.000 0.234 122 G C 0.017 174.985 174.900 0.114 0.000 0.971 122 G CA 0.827 46.023 45.100 0.159 0.000 1.124 122 G HN 2.428 nan 8.290 nan 0.000 0.435 123 R N -0.847 119.735 120.500 0.136 0.000 2.728 123 R HA 0.786 5.126 4.340 -0.000 0.000 0.274 123 R C 0.548 176.937 176.300 0.148 0.000 1.030 123 R CA -0.300 55.810 56.100 0.015 0.000 0.876 123 R CB 0.474 30.658 30.300 -0.192 0.000 1.259 123 R HN 0.712 nan 8.270 nan 0.000 0.468 124 T N -2.599 111.985 114.554 0.051 0.000 3.044 124 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 124 T C 0.298 175.033 174.700 0.058 0.000 1.019 124 T CA 0.452 62.560 62.100 0.013 0.000 0.921 124 T CB -0.216 68.558 68.868 -0.155 0.000 1.053 124 T HN 0.791 nan 8.240 nan 0.000 0.533 125 S N -0.248 115.519 115.700 0.111 0.000 2.683 125 S HA 0.470 4.939 4.470 -0.000 0.000 0.269 125 S C -1.806 172.743 174.600 -0.085 0.000 1.165 125 S CA -0.584 57.729 58.200 0.188 0.000 0.840 125 S CB 0.456 63.696 63.200 0.066 0.000 1.169 125 S HN 0.040 nan 8.310 nan 0.000 0.490 126 D N -0.016 120.371 120.400 -0.021 0.000 2.737 126 D HA -0.127 4.513 4.640 -0.000 0.000 0.238 126 D C -1.089 174.916 176.300 -0.493 0.000 1.157 126 D CA 0.861 54.700 54.000 -0.268 0.000 0.694 126 D CB -1.714 38.906 40.800 -0.299 0.000 1.021 126 D HN 0.466 nan 8.370 nan 0.000 0.420 127 F N 0.575 120.300 119.950 -0.375 0.000 2.605 127 F HA 0.326 4.853 4.527 -0.000 0.000 0.352 127 F C 1.224 176.741 175.800 -0.472 0.000 1.236 127 F CA -0.244 57.314 58.000 -0.737 0.000 1.267 127 F CB -0.005 38.598 39.000 -0.663 0.000 1.632 127 F HN -0.003 nan 8.300 nan 0.000 0.639 128 I N 1.039 121.468 120.570 -0.235 0.000 2.493 128 I HA 0.244 4.414 4.170 -0.000 0.000 0.298 128 I C 0.063 176.371 176.117 0.319 0.000 0.998 128 I CA -1.018 60.250 61.300 -0.053 0.000 1.137 128 I CB 1.666 39.420 38.000 -0.410 0.000 1.310 128 I HN 0.164 nan 8.210 nan 0.000 0.445 129 E N 3.932 124.297 120.200 0.275 0.000 1.999 129 E HA 0.199 4.549 4.350 -0.000 0.000 0.296 129 E C -0.520 176.184 176.600 0.174 0.000 1.187 129 E CA -0.044 56.489 56.400 0.222 0.000 1.229 129 E CB 0.065 29.809 29.700 0.074 0.000 1.131 129 E HN 0.412 nan 8.360 nan 0.000 0.478 130 S N 0.516 116.390 115.700 0.291 0.000 2.537 130 S HA 0.241 4.711 4.470 -0.000 0.000 0.271 130 S C 0.508 175.249 174.600 0.236 0.000 1.148 130 S CA -0.888 57.462 58.200 0.249 0.000 0.868 130 S CB 1.204 64.590 63.200 0.310 0.000 1.115 130 S HN 0.330 nan 8.310 nan 0.000 0.461 131 R N 1.967 122.543 120.500 0.126 0.000 2.117 131 R HA -0.112 4.228 4.340 -0.000 0.000 0.243 131 R C 1.266 177.586 176.300 0.032 0.000 1.143 131 R CA 2.384 58.567 56.100 0.138 0.000 0.968 131 R CB -0.660 29.713 30.300 0.121 0.000 0.863 131 R HN 0.878 nan 8.270 nan 0.000 0.444 132 E N -0.987 119.134 120.200 -0.133 0.000 2.171 132 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 132 E C 1.243 177.618 176.600 -0.374 0.000 0.997 132 E CA 1.488 57.677 56.400 -0.353 0.000 0.810 132 E CB -0.158 29.138 29.700 -0.674 0.000 0.738 132 E HN 0.547 nan 8.360 nan 0.000 0.467 133 Y N 0.501 120.842 120.300 0.069 0.000 2.457 133 Y HA 0.189 4.739 4.550 -0.000 0.000 0.263 133 Y C 0.160 176.122 175.900 0.103 0.000 1.164 133 Y CA -0.191 57.961 58.100 0.086 0.000 1.274 133 Y CB 0.469 39.023 38.460 0.157 0.000 1.097 133 Y HN -0.126 nan 8.280 nan 0.000 0.523 134 E N 1.497 121.762 120.200 0.108 0.000 2.166 134 E HA 0.398 4.748 4.350 -0.000 0.000 0.275 134 E C -0.416 176.047 176.600 -0.229 0.000 0.941 134 E CA -0.702 55.668 56.400 -0.050 0.000 0.784 134 E CB 1.445 31.136 29.700 -0.015 0.000 1.115 134 E HN -0.024 nan 8.360 nan 0.000 0.399 135 K N 3.528 123.799 120.400 -0.215 0.000 3.009 135 K HA 0.148 4.467 4.320 -0.000 0.000 0.228 135 K C -2.803 173.732 176.600 -0.108 0.000 1.307 135 K CA -1.226 54.935 56.287 -0.209 0.000 0.882 135 K CB 0.629 33.065 32.500 -0.107 0.000 1.275 135 K HN 0.275 nan 8.250 nan 0.000 0.551 136 P HA -0.028 nan 4.420 nan 0.000 0.268 136 P C 0.261 177.598 177.300 0.061 0.000 1.208 136 P CA 0.003 63.104 63.100 0.002 0.000 0.777 136 P CB 0.801 32.520 31.700 0.031 0.000 0.875 137 L N 0.459 121.752 121.223 0.116 0.000 2.640 137 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 137 L C 0.627 177.653 176.870 0.260 0.000 1.123 137 L CA 0.277 55.215 54.840 0.164 0.000 0.900 137 L CB -0.507 41.656 42.059 0.173 0.000 1.146 137 L HN 0.520 nan 8.230 nan 0.000 0.484 138 N N -3.730 115.103 118.700 0.221 0.000 2.708 138 N HA 0.084 4.824 4.740 -0.000 0.000 0.257 138 N C -0.053 175.483 175.510 0.044 0.000 1.373 138 N CA -0.734 52.423 53.050 0.180 0.000 0.843 138 N CB 1.384 39.867 38.487 -0.007 0.000 1.503 138 N HN -0.304 nan 8.380 nan 0.000 0.504 139 V N 0.199 120.014 119.914 -0.165 0.000 2.626 139 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 139 V C 1.591 177.696 176.094 0.019 0.000 1.067 139 V CA 1.690 63.997 62.300 0.012 0.000 1.081 139 V CB -1.052 30.802 31.823 0.051 0.000 0.686 139 V HN 0.634 nan 8.190 nan 0.000 0.468 140 F N 1.952 121.795 119.950 -0.179 0.000 2.069 140 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 140 F C 2.150 177.947 175.800 -0.006 0.000 1.113 140 F CA 2.213 60.156 58.000 -0.094 0.000 1.214 140 F CB -1.129 37.796 39.000 -0.126 0.000 0.978 140 F HN 0.176 nan 8.300 nan 0.000 0.474 141 G N -1.225 107.498 108.800 -0.128 0.000 2.442 141 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 141 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 141 G C 1.590 176.440 174.900 -0.084 0.000 1.141 141 G CA 0.969 45.974 45.100 -0.158 0.000 0.763 141 G HN 0.529 nan 8.290 nan 0.000 0.554 142 Y N 2.730 122.980 120.300 -0.083 0.000 2.181 142 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 142 Y C 3.149 179.042 175.900 -0.011 0.000 1.146 142 Y CA 1.729 59.834 58.100 0.008 0.000 1.164 142 Y CB -0.368 38.101 38.460 0.015 0.000 0.982 142 Y HN 0.322 nan 8.280 nan 0.000 0.515 143 S N -0.564 115.053 115.700 -0.138 0.000 2.399 143 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 143 S C 1.923 176.420 174.600 -0.173 0.000 1.022 143 S CA 1.002 59.090 58.200 -0.187 0.000 0.983 143 S CB -0.270 62.858 63.200 -0.119 0.000 0.803 143 S HN 0.321 nan 8.310 nan 0.000 0.480 144 K N 0.730 120.973 120.400 -0.261 0.000 2.044 144 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 144 K C 1.786 178.359 176.600 -0.046 0.000 1.049 144 K CA 0.915 57.105 56.287 -0.161 0.000 0.945 144 K CB -0.868 31.448 32.500 -0.306 0.000 0.724 144 K HN 0.512 nan 8.250 nan 0.000 0.440 145 F N 2.240 122.051 119.950 -0.233 0.000 2.065 145 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 145 F C 2.070 177.744 175.800 -0.211 0.000 1.112 145 F CA 1.231 59.100 58.000 -0.217 0.000 1.212 145 F CB -0.562 38.304 39.000 -0.224 0.000 0.975 145 F HN -0.076 nan 8.300 nan 0.000 0.476 146 L N -0.532 120.352 121.223 -0.566 0.000 2.131 146 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 146 L C 2.184 178.984 176.870 -0.116 0.000 1.092 146 L CA 1.598 56.054 54.840 -0.640 0.000 0.759 146 L CB -1.213 40.322 42.059 -0.874 0.000 0.903 146 L HN 0.301 nan 8.230 nan 0.000 0.435 147 F N 0.277 120.201 119.950 -0.044 0.000 2.146 147 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 147 F C 2.188 177.945 175.800 -0.071 0.000 1.096 147 F CA 1.625 59.642 58.000 0.029 0.000 1.275 147 F CB -0.386 38.568 39.000 -0.077 0.000 1.008 147 F HN 0.177 nan 8.300 nan 0.000 0.480 148 D N 0.283 120.572 120.400 -0.185 0.000 2.123 148 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 148 D C 2.190 178.297 176.300 -0.323 0.000 0.992 148 D CA 1.265 55.130 54.000 -0.224 0.000 0.833 148 D CB -0.342 40.381 40.800 -0.128 0.000 0.954 148 D HN 0.331 nan 8.370 nan 0.000 0.455 149 E N -0.189 119.754 120.200 -0.428 0.000 2.110 149 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 149 E C 2.058 178.508 176.600 -0.249 0.000 0.988 149 E CA 0.511 56.677 56.400 -0.389 0.000 0.804 149 E CB -0.385 28.978 29.700 -0.562 0.000 0.745 149 E HN 0.458 nan 8.360 nan 0.000 0.458 150 Y N 1.133 121.231 120.300 -0.337 0.000 2.163 150 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 150 Y C 2.348 178.003 175.900 -0.409 0.000 1.136 150 Y CA 1.191 59.108 58.100 -0.305 0.000 1.147 150 Y CB -0.260 38.041 38.460 -0.266 0.000 0.987 150 Y HN -0.200 nan 8.280 nan 0.000 0.509 151 V N 0.923 120.544 119.914 -0.488 0.000 2.332 151 V HA -0.360 3.759 4.120 -0.000 0.000 0.248 151 V C 2.410 178.317 176.094 -0.311 0.000 1.055 151 V CA 2.319 64.351 62.300 -0.446 0.000 1.038 151 V CB -0.589 30.987 31.823 -0.410 0.000 0.651 151 V HN 0.379 nan 8.190 nan 0.000 0.450 152 R N -0.466 119.870 120.500 -0.273 0.000 2.105 152 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 152 R C 2.369 178.542 176.300 -0.212 0.000 1.135 152 R CA 1.705 57.681 56.100 -0.206 0.000 0.967 152 R CB -0.323 29.873 30.300 -0.174 0.000 0.861 152 R HN 0.627 nan 8.270 nan 0.000 0.442 153 Q N -0.119 119.513 119.800 -0.281 0.000 2.167 153 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 153 Q C 1.993 177.825 176.000 -0.280 0.000 0.970 153 Q CA 0.899 56.534 55.803 -0.279 0.000 0.855 153 Q CB 0.145 28.670 28.738 -0.355 0.000 0.911 153 Q HN 0.275 nan 8.270 nan 0.000 0.438 154 I N 0.217 120.580 120.570 -0.344 0.000 2.480 154 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 154 I C 2.137 178.146 176.117 -0.179 0.000 1.124 154 I CA 0.853 61.981 61.300 -0.287 0.000 1.444 154 I CB -0.810 36.978 38.000 -0.353 0.000 1.098 154 I HN 0.276 nan 8.210 nan 0.000 0.428 155 L N 1.169 122.297 121.223 -0.159 0.000 2.010 155 L HA -0.232 4.107 4.340 -0.000 0.000 0.219 155 L C -0.098 176.729 176.870 -0.071 0.000 1.077 155 L CA 2.177 56.959 54.840 -0.097 0.000 0.773 155 L CB -2.033 39.973 42.059 -0.089 0.000 0.892 155 L HN 0.187 nan 8.230 nan 0.000 0.436 156 P HA -0.176 nan 4.420 nan 0.000 0.219 156 P C 1.168 178.439 177.300 -0.048 0.000 1.146 156 P CA 1.218 64.286 63.100 -0.053 0.000 0.808 156 P CB 0.124 31.790 31.700 -0.056 0.000 0.779 157 E N -0.972 119.190 120.200 -0.063 0.000 2.415 157 E HA 0.236 4.585 4.350 -0.000 0.000 0.197 157 E C 0.545 177.115 176.600 -0.050 0.000 1.007 157 E CA -0.185 56.181 56.400 -0.055 0.000 0.890 157 E CB -0.534 29.127 29.700 -0.065 0.000 0.891 157 E HN 0.042 nan 8.360 nan 0.000 0.496 158 A N 0.977 123.764 122.820 -0.055 0.000 2.540 158 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 158 A C 0.546 178.115 177.584 -0.025 0.000 1.061 158 A CA 0.050 52.060 52.037 -0.046 0.000 0.758 158 A CB 0.104 19.079 19.000 -0.043 0.000 0.991 158 A HN 0.186 nan 8.150 nan 0.000 0.502 159 N N 0.250 118.936 118.700 -0.023 0.000 2.235 159 N HA 0.106 4.846 4.740 -0.000 0.000 0.209 159 N C -0.434 175.074 175.510 -0.003 0.000 1.122 159 N CA 0.786 53.828 53.050 -0.013 0.000 0.845 159 N CB 0.285 38.761 38.487 -0.018 0.000 1.004 159 N HN 0.755 nan 8.380 nan 0.000 0.499 160 S N -1.290 114.413 115.700 0.004 0.000 2.625 160 S HA 0.232 4.702 4.470 -0.000 0.000 0.271 160 S C -0.714 173.912 174.600 0.044 0.000 1.161 160 S CA -0.922 57.290 58.200 0.021 0.000 0.820 160 S CB 2.263 65.473 63.200 0.018 0.000 1.137 160 S HN 0.080 nan 8.310 nan 0.000 0.470 161 Q N 0.346 120.182 119.800 0.060 0.000 2.300 161 Q HA 0.380 4.720 4.340 -0.000 0.000 0.280 161 Q C -1.227 174.846 176.000 0.121 0.000 1.033 161 Q CA 0.333 56.187 55.803 0.085 0.000 0.903 161 Q CB 0.153 28.939 28.738 0.081 0.000 1.195 161 Q HN 0.648 nan 8.270 nan 0.000 0.386 162 I N 4.537 125.182 120.570 0.124 0.000 2.478 162 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 162 I C -1.156 175.008 176.117 0.079 0.000 1.042 162 I CA -0.879 60.531 61.300 0.183 0.000 1.067 162 I CB 2.019 40.126 38.000 0.179 0.000 1.233 162 I HN 0.342 nan 8.210 nan 0.000 0.431 163 V N 4.274 124.159 119.914 -0.048 0.000 2.638 163 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 163 V C 0.142 175.712 176.094 -0.873 0.000 1.052 163 V CA -0.568 61.494 62.300 -0.396 0.000 0.885 163 V CB 2.067 33.539 31.823 -0.585 0.000 0.999 163 V HN 0.857 nan 8.190 nan 0.000 0.424 164 G N 2.666 110.811 108.800 -1.092 0.000 2.478 164 G HA2 0.692 4.652 3.960 -0.000 0.000 0.317 164 G HA3 0.692 4.652 3.960 -0.000 0.000 0.317 164 G C -1.212 173.002 174.900 -1.144 0.000 1.259 164 G CA -0.401 43.693 45.100 -1.678 0.000 0.933 164 G HN 0.447 nan 8.290 nan 0.000 0.478 165 F N 1.339 120.848 119.950 -0.735 0.000 2.391 165 F HA 0.407 4.934 4.527 -0.000 0.000 0.359 165 F C 1.132 176.506 175.800 -0.711 0.000 1.122 165 F CA -0.782 56.845 58.000 -0.621 0.000 1.120 165 F CB 1.872 40.479 39.000 -0.654 0.000 1.142 165 F HN 0.261 nan 8.300 nan 0.000 0.483 166 R N 4.958 125.364 120.500 -0.157 0.000 2.891 166 R HA 0.202 4.542 4.340 -0.000 0.000 0.248 166 R C -0.916 175.420 176.300 0.060 0.000 1.439 166 R CA -0.307 55.731 56.100 -0.104 0.000 1.288 166 R CB -0.173 30.141 30.300 0.023 0.000 1.212 166 R HN 0.606 nan 8.270 nan 0.000 0.605 167 Y N 2.402 122.770 120.300 0.113 0.000 2.511 167 Y HA -0.067 4.483 4.550 -0.000 0.000 0.332 167 Y C 0.828 176.772 175.900 0.075 0.000 1.177 167 Y CA -0.397 57.781 58.100 0.130 0.000 1.422 167 Y CB 0.509 39.002 38.460 0.054 0.000 1.271 167 Y HN 0.371 nan 8.280 nan 0.000 0.550 168 F N 0.531 120.561 119.950 0.134 0.000 2.558 168 F HA 0.139 4.666 4.527 -0.000 0.000 0.172 168 F C 0.546 176.350 175.800 0.006 0.000 0.933 168 F CA -0.648 57.361 58.000 0.014 0.000 0.974 168 F CB -0.028 38.898 39.000 -0.124 0.000 2.263 168 F HN 0.334 nan 8.300 nan 0.000 0.690 169 N N 0.299 119.075 118.700 0.127 0.000 2.602 169 N HA 0.283 5.023 4.740 -0.000 0.000 0.238 169 N C -1.315 174.337 175.510 0.236 0.000 1.084 169 N CA -0.074 53.024 53.050 0.080 0.000 0.952 169 N CB 0.717 39.097 38.487 -0.177 0.000 1.244 169 N HN 0.018 nan 8.380 nan 0.000 0.512 170 V N 3.117 123.150 119.914 0.198 0.000 2.649 170 V HA 0.328 4.448 4.120 -0.000 0.000 0.292 170 V C -0.200 176.102 176.094 0.346 0.000 1.055 170 V CA -0.248 62.142 62.300 0.150 0.000 1.023 170 V CB -0.254 31.521 31.823 -0.081 0.000 0.992 170 V HN 0.547 nan 8.190 nan 0.000 0.480 171 Y N 1.471 121.841 120.300 0.118 0.000 2.571 171 Y HA 0.948 5.498 4.550 -0.000 0.000 0.341 171 Y C -0.096 175.644 175.900 -0.267 0.000 1.076 171 Y CA -0.243 57.861 58.100 0.007 0.000 1.029 171 Y CB 1.835 40.336 38.460 0.068 0.000 1.308 171 Y HN 1.092 nan 8.280 nan 0.000 0.461 172 G N 0.795 109.130 108.800 -0.775 0.000 2.340 172 G HA2 0.250 4.210 3.960 -0.000 0.000 0.282 172 G HA3 0.250 4.210 3.960 -0.000 0.000 0.282 172 G C -3.488 170.696 174.900 -1.194 0.000 1.312 172 G CA -1.227 42.947 45.100 -1.544 0.000 0.942 172 G HN 0.529 nan 8.290 nan 0.000 0.495 173 P HA 0.376 nan 4.420 nan 0.000 0.264 173 P C 0.223 177.311 177.300 -0.352 0.000 1.183 173 P CA 0.661 63.252 63.100 -0.849 0.000 0.763 173 P CB 0.208 30.900 31.700 -1.680 0.000 0.807 174 R N 0.930 121.340 120.500 -0.149 0.000 3.415 174 R HA -0.124 4.216 4.340 -0.000 0.000 0.308 174 R C 0.236 176.570 176.300 0.056 0.000 1.126 174 R CA 0.707 56.844 56.100 0.062 0.000 0.797 174 R CB -2.332 28.001 30.300 0.056 0.000 1.462 174 R HN 0.673 nan 8.270 nan 0.000 0.454 175 E N -1.536 118.432 120.200 -0.387 0.000 2.630 175 E HA 0.167 4.517 4.350 -0.000 0.000 0.218 175 E C 1.478 177.473 176.600 -1.008 0.000 0.977 175 E CA 0.222 56.090 56.400 -0.887 0.000 1.038 175 E CB 0.689 29.427 29.700 -1.603 0.000 1.051 175 E HN 0.259 nan 8.360 nan 0.000 0.487 176 G N 2.295 110.690 108.800 -0.675 0.000 2.517 176 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.222 176 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.222 176 G C 1.502 176.177 174.900 -0.375 0.000 1.109 176 G CA 1.405 46.121 45.100 -0.640 0.000 0.746 176 G HN 0.590 nan 8.290 nan 0.000 0.576 177 H N -0.187 118.736 119.070 -0.246 0.000 2.548 177 H HA 0.227 4.783 4.556 -0.000 0.000 0.268 177 H C 1.640 176.892 175.328 -0.127 0.000 0.975 177 H CA 0.733 56.707 56.048 -0.124 0.000 1.195 177 H CB -0.098 29.617 29.762 -0.078 0.000 1.397 177 H HN 0.283 nan 8.280 nan 0.000 0.572 178 K N 1.227 121.163 120.400 -0.773 0.000 2.525 178 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 178 K C 1.270 177.748 176.600 -0.202 0.000 1.029 178 K CA 0.346 56.337 56.287 -0.493 0.000 1.029 178 K CB 0.198 32.342 32.500 -0.593 0.000 0.814 178 K HN 0.485 nan 8.250 nan 0.000 0.503 179 G N 1.726 110.450 108.800 -0.127 0.000 2.685 179 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.329 179 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.329 179 G C 0.923 175.928 174.900 0.176 0.000 1.271 179 G CA 1.124 46.253 45.100 0.048 0.000 1.003 179 G HN 0.408 nan 8.290 nan 0.000 0.549 180 S N -0.384 115.408 115.700 0.153 0.000 2.561 180 S HA 0.183 4.653 4.470 -0.000 0.000 0.225 180 S C 1.931 176.637 174.600 0.176 0.000 0.977 180 S CA 1.748 60.059 58.200 0.185 0.000 0.926 180 S CB 0.048 63.289 63.200 0.068 0.000 0.769 180 S HN 0.433 nan 8.310 nan 0.000 0.533 181 M N 1.530 121.172 119.600 0.069 0.000 2.495 181 M HA 0.433 4.913 4.480 -0.000 0.000 0.237 181 M C 0.899 177.161 176.300 -0.063 0.000 1.131 181 M CA -0.298 55.004 55.300 0.004 0.000 1.032 181 M CB -0.921 31.640 32.600 -0.065 0.000 1.513 181 M HN 0.452 nan 8.290 nan 0.000 0.488 182 A N 1.204 123.955 122.820 -0.116 0.000 2.332 182 A HA 0.390 4.710 4.320 -0.000 0.000 0.258 182 A C 0.831 178.284 177.584 -0.219 0.000 1.087 182 A CA -0.280 51.533 52.037 -0.373 0.000 0.802 182 A CB 0.187 18.794 19.000 -0.656 0.000 1.042 182 A HN 0.508 nan 8.150 nan 0.000 0.489 183 S N 0.656 116.255 115.700 -0.170 0.000 2.566 183 S HA 0.109 4.579 4.470 -0.000 0.000 0.280 183 S C 1.083 175.749 174.600 0.109 0.000 1.343 183 S CA -0.030 58.209 58.200 0.065 0.000 1.036 183 S CB 0.484 63.784 63.200 0.166 0.000 0.866 183 S HN 0.855 nan 8.310 nan 0.000 0.526 184 V N 3.079 123.124 119.914 0.218 0.000 2.407 184 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 184 V C 2.974 179.126 176.094 0.096 0.000 1.055 184 V CA 2.214 64.645 62.300 0.219 0.000 1.049 184 V CB -1.963 30.022 31.823 0.271 0.000 0.662 184 V HN 1.041 nan 8.190 nan 0.000 0.455 185 A N -0.002 122.840 122.820 0.037 0.000 1.884 185 A HA -0.318 4.001 4.320 -0.000 0.000 0.219 185 A C 2.125 179.709 177.584 -0.001 0.000 1.197 185 A CA 2.433 54.474 52.037 0.006 0.000 0.637 185 A CB -0.894 18.168 19.000 0.102 0.000 0.827 185 A HN 0.526 nan 8.150 nan 0.000 0.450 186 F N 0.297 120.216 119.950 -0.052 0.000 2.091 186 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 186 F C 2.292 177.992 175.800 -0.167 0.000 1.103 186 F CA 2.517 60.420 58.000 -0.161 0.000 1.228 186 F CB -0.610 38.280 39.000 -0.184 0.000 0.984 186 F HN 0.461 nan 8.300 nan 0.000 0.477 187 H N -0.333 118.754 119.070 0.028 0.000 2.353 187 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 187 H C 2.309 177.526 175.328 -0.184 0.000 1.090 187 H CA 1.845 57.851 56.048 -0.071 0.000 1.327 187 H CB -0.304 29.461 29.762 0.005 0.000 1.383 187 H HN 0.272 nan 8.280 nan 0.000 0.508 188 L N 0.133 121.330 121.223 -0.043 0.000 2.046 188 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 188 L C 2.347 179.066 176.870 -0.252 0.000 1.077 188 L CA 1.470 56.229 54.840 -0.135 0.000 0.747 188 L CB -0.434 41.552 42.059 -0.122 0.000 0.896 188 L HN 0.349 nan 8.230 nan 0.000 0.432 189 N N -0.109 118.415 118.700 -0.293 0.000 2.120 189 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 189 N C 1.855 177.164 175.510 -0.336 0.000 1.024 189 N CA 2.191 55.044 53.050 -0.328 0.000 0.852 189 N CB -0.037 38.263 38.487 -0.311 0.000 1.003 189 N HN 0.388 nan 8.380 nan 0.000 0.424 190 T N -2.595 111.713 114.554 -0.410 0.000 2.896 190 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 190 T C 1.832 176.415 174.700 -0.195 0.000 1.050 190 T CA 0.910 62.812 62.100 -0.331 0.000 1.140 190 T CB -0.448 68.160 68.868 -0.432 0.000 0.877 190 T HN 0.232 nan 8.240 nan 0.000 0.457 191 Q N 0.609 120.304 119.800 -0.175 0.000 2.096 191 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 191 Q C 2.350 178.261 176.000 -0.149 0.000 0.982 191 Q CA 1.606 57.330 55.803 -0.132 0.000 0.850 191 Q CB -0.430 28.237 28.738 -0.118 0.000 0.901 191 Q HN 0.516 nan 8.270 nan 0.000 0.422 192 L N 0.321 121.410 121.223 -0.224 0.000 2.109 192 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 192 L C 1.736 178.521 176.870 -0.141 0.000 1.086 192 L CA 0.551 55.241 54.840 -0.250 0.000 0.760 192 L CB -0.266 41.465 42.059 -0.547 0.000 0.910 192 L HN 0.235 nan 8.230 nan 0.000 0.437 193 N N -0.004 118.628 118.700 -0.114 0.000 2.453 193 N HA -0.124 4.615 4.740 -0.000 0.000 0.183 193 N C 1.113 176.597 175.510 -0.043 0.000 1.041 193 N CA 0.785 53.815 53.050 -0.033 0.000 0.900 193 N CB -0.263 38.206 38.487 -0.030 0.000 0.961 193 N HN 0.289 nan 8.380 nan 0.000 0.443 194 N N 0.004 118.666 118.700 -0.064 0.000 2.270 194 N HA 0.076 4.816 4.740 -0.000 0.000 0.198 194 N C 0.872 176.357 175.510 -0.042 0.000 1.117 194 N CA 0.361 53.382 53.050 -0.048 0.000 0.845 194 N CB 0.404 38.861 38.487 -0.051 0.000 0.980 194 N HN 0.241 nan 8.380 nan 0.000 0.486 195 G N 0.955 109.728 108.800 -0.045 0.000 2.180 195 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 195 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 195 G C 0.107 174.980 174.900 -0.044 0.000 0.989 195 G CA 0.556 45.632 45.100 -0.039 0.000 0.692 195 G HN 0.438 nan 8.290 nan 0.000 0.526 196 E N 0.357 120.524 120.200 -0.055 0.000 2.342 196 E HA 0.512 4.862 4.350 -0.000 0.000 0.257 196 E C 0.877 177.436 176.600 -0.068 0.000 1.150 196 E CA 0.053 56.420 56.400 -0.055 0.000 0.926 196 E CB 0.622 30.289 29.700 -0.055 0.000 1.074 196 E HN 0.466 nan 8.360 nan 0.000 0.449 197 S N 1.294 116.956 115.700 -0.063 0.000 2.545 197 S HA 0.288 4.758 4.470 -0.000 0.000 0.275 197 S C -2.332 172.211 174.600 -0.094 0.000 1.299 197 S CA -1.555 56.601 58.200 -0.074 0.000 1.048 197 S CB 0.728 63.892 63.200 -0.061 0.000 0.938 197 S HN 0.207 nan 8.310 nan 0.000 0.496 198 P HA 0.291 nan 4.420 nan 0.000 0.276 198 P C -1.068 176.149 177.300 -0.139 0.000 1.243 198 P CA -0.374 62.649 63.100 -0.128 0.000 0.768 198 P CB 0.373 31.989 31.700 -0.139 0.000 0.856 199 K N 3.087 123.410 120.400 -0.127 0.000 2.244 199 K HA 0.612 4.932 4.320 -0.000 0.000 0.260 199 K C -0.307 176.200 176.600 -0.154 0.000 0.951 199 K CA -0.660 55.547 56.287 -0.133 0.000 0.826 199 K CB 1.577 34.030 32.500 -0.079 0.000 1.108 199 K HN 0.417 nan 8.250 nan 0.000 0.433 200 L N 2.947 124.055 121.223 -0.192 0.000 2.370 200 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 200 L C -0.547 176.406 176.870 0.138 0.000 1.002 200 L CA -1.205 53.552 54.840 -0.138 0.000 0.818 200 L CB 0.991 42.953 42.059 -0.161 0.000 1.325 200 L HN 0.421 nan 8.230 nan 0.000 0.418 201 F N 0.820 120.793 119.950 0.037 0.000 2.553 201 F HA 0.027 4.554 4.527 -0.000 0.000 0.356 201 F C 0.983 176.966 175.800 0.306 0.000 1.142 201 F CA -0.498 57.575 58.000 0.122 0.000 1.322 201 F CB -0.063 38.989 39.000 0.087 0.000 1.126 201 F HN 0.444 nan 8.300 nan 0.000 0.599 202 E N 0.512 120.983 120.200 0.452 0.000 2.417 202 E HA 0.344 4.694 4.350 -0.000 0.000 0.261 202 E C 0.856 177.522 176.600 0.110 0.000 1.000 202 E CA 1.047 57.581 56.400 0.225 0.000 0.919 202 E CB 0.079 29.858 29.700 0.132 0.000 0.955 202 E HN 0.795 nan 8.360 nan 0.000 0.455 203 G N 2.920 111.623 108.800 -0.162 0.000 2.157 203 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.239 203 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.239 203 G C 0.953 175.355 174.900 -0.830 0.000 0.982 203 G CA 0.360 45.190 45.100 -0.450 0.000 0.650 203 G HN 0.533 nan 8.290 nan 0.000 0.527 204 S N 0.872 116.399 115.700 -0.287 0.000 2.507 204 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 204 S C 2.217 176.884 174.600 0.112 0.000 0.988 204 S CA 1.338 59.543 58.200 0.008 0.000 0.944 204 S CB -0.149 63.225 63.200 0.289 0.000 0.762 204 S HN 0.841 nan 8.310 nan 0.000 0.526 205 E N 2.516 122.716 120.200 0.000 0.000 2.097 205 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 205 E C 0.583 177.214 176.600 0.052 0.000 1.000 205 E CA 1.216 57.637 56.400 0.035 0.000 0.804 205 E CB -0.529 29.144 29.700 -0.045 0.000 0.740 205 E HN 0.469 nan 8.360 nan 0.000 0.454 206 N N 0.043 118.702 118.700 -0.069 0.000 2.270 206 N HA 0.102 4.842 4.740 -0.000 0.000 0.198 206 N C -0.699 174.989 175.510 0.297 0.000 1.117 206 N CA 0.095 53.175 53.050 0.050 0.000 0.845 206 N CB 0.165 38.639 38.487 -0.021 0.000 0.980 206 N HN 0.027 nan 8.380 nan 0.000 0.486 207 F N 1.507 121.691 119.950 0.389 0.000 2.415 207 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 207 F C 0.712 176.837 175.800 0.541 0.000 1.119 207 F CA -1.065 57.249 58.000 0.524 0.000 1.069 207 F CB 1.060 40.444 39.000 0.641 0.000 1.124 207 F HN -0.391 nan 8.300 nan 0.000 0.472 208 K N 4.143 124.877 120.400 0.557 0.000 2.422 208 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 208 K C -0.492 175.989 176.600 -0.198 0.000 0.933 208 K CA -1.139 55.257 56.287 0.181 0.000 0.798 208 K CB 3.234 35.821 32.500 0.145 0.000 1.238 208 K HN 0.442 nan 8.250 nan 0.000 0.428 209 R N 0.855 121.044 120.500 -0.519 0.000 2.837 209 R HA 0.218 4.558 4.340 -0.000 0.000 0.271 209 R C -1.034 174.760 176.300 -0.843 0.000 0.993 209 R CA -0.944 54.643 56.100 -0.856 0.000 0.931 209 R CB 1.276 30.781 30.300 -1.325 0.000 1.206 209 R HN 0.622 nan 8.270 nan 0.000 0.474 210 D N 1.990 121.995 120.400 -0.659 0.000 2.435 210 D HA 0.146 4.785 4.640 -0.000 0.000 0.230 210 D C -0.669 175.408 176.300 -0.372 0.000 1.215 210 D CA -0.128 53.583 54.000 -0.482 0.000 0.947 210 D CB -0.327 40.126 40.800 -0.578 0.000 1.048 210 D HN 0.185 nan 8.370 nan 0.000 0.512 211 F N 2.346 122.232 119.950 -0.108 0.000 2.445 211 F HA 0.202 4.728 4.527 -0.000 0.000 0.359 211 F C 0.754 176.676 175.800 0.203 0.000 1.101 211 F CA -0.502 57.524 58.000 0.044 0.000 1.177 211 F CB 1.254 40.198 39.000 -0.094 0.000 1.110 211 F HN -0.035 nan 8.300 nan 0.000 0.522 212 V N 6.007 126.164 119.914 0.404 0.000 2.604 212 V HA 0.383 4.503 4.120 -0.000 0.000 0.305 212 V C -1.280 174.783 176.094 -0.050 0.000 1.043 212 V CA -0.931 61.478 62.300 0.182 0.000 0.888 212 V CB 1.465 33.281 31.823 -0.012 0.000 0.995 212 V HN 0.577 nan 8.190 nan 0.000 0.429 213 Y N 4.712 124.831 120.300 -0.302 0.000 2.359 213 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 213 Y C 0.999 176.618 175.900 -0.469 0.000 1.143 213 Y CA 0.961 58.645 58.100 -0.692 0.000 1.318 213 Y CB 1.882 40.079 38.460 -0.438 0.000 1.234 213 Y HN 0.513 nan 8.280 nan 0.000 0.522 214 V N 6.207 125.394 119.914 -1.211 0.000 2.469 214 V HA -0.216 3.903 4.120 -0.000 0.000 0.251 214 V C 1.899 177.555 176.094 -0.729 0.000 1.064 214 V CA 2.590 64.319 62.300 -0.951 0.000 1.066 214 V CB -1.046 30.155 31.823 -1.037 0.000 0.667 214 V HN 1.101 nan 8.190 nan 0.000 0.461 215 G N -0.755 107.599 108.800 -0.743 0.000 2.440 215 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 215 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 215 G C 1.260 176.080 174.900 -0.133 0.000 1.154 215 G CA 1.052 46.003 45.100 -0.248 0.000 0.767 215 G HN 0.571 nan 8.290 nan 0.000 0.552 216 D N 0.113 120.484 120.400 -0.049 0.000 2.117 216 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 216 D C 2.787 179.039 176.300 -0.081 0.000 0.982 216 D CA 0.565 54.562 54.000 -0.005 0.000 0.828 216 D CB -0.541 40.369 40.800 0.183 0.000 0.967 216 D HN 0.183 nan 8.370 nan 0.000 0.464 217 V N 1.582 121.388 119.914 -0.180 0.000 2.282 217 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 217 V C 2.539 178.430 176.094 -0.337 0.000 1.057 217 V CA 1.986 64.109 62.300 -0.296 0.000 1.032 217 V CB -0.863 30.653 31.823 -0.511 0.000 0.645 217 V HN 0.201 nan 8.190 nan 0.000 0.447 218 A N -0.182 122.434 122.820 -0.340 0.000 1.883 218 A HA -0.272 4.047 4.320 -0.000 0.000 0.217 218 A C 1.999 179.468 177.584 -0.192 0.000 1.186 218 A CA 2.134 53.991 52.037 -0.300 0.000 0.624 218 A CB -0.713 18.106 19.000 -0.302 0.000 0.822 218 A HN 0.547 nan 8.150 nan 0.000 0.444 219 D N -0.298 120.023 120.400 -0.130 0.000 2.123 219 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 219 D C 2.066 178.381 176.300 0.025 0.000 0.992 219 D CA 1.451 55.441 54.000 -0.017 0.000 0.833 219 D CB -0.525 40.288 40.800 0.020 0.000 0.954 219 D HN 0.204 nan 8.370 nan 0.000 0.455 220 V N 1.518 121.332 119.914 -0.166 0.000 2.287 220 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 220 V C 2.233 178.288 176.094 -0.066 0.000 1.053 220 V CA 1.469 63.563 62.300 -0.344 0.000 1.027 220 V CB -0.464 31.008 31.823 -0.585 0.000 0.646 220 V HN 0.245 nan 8.190 nan 0.000 0.447 221 N N 0.170 118.733 118.700 -0.229 0.000 2.036 221 N HA -0.156 4.584 4.740 -0.000 0.000 0.195 221 N C 1.848 177.570 175.510 0.353 0.000 1.037 221 N CA 1.691 54.751 53.050 0.017 0.000 0.855 221 N CB -0.262 38.187 38.487 -0.064 0.000 1.033 221 N HN 0.380 nan 8.380 nan 0.000 0.423 222 L N -0.866 120.471 121.223 0.190 0.000 2.083 222 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 222 L C 2.338 179.375 176.870 0.278 0.000 1.083 222 L CA 0.986 55.962 54.840 0.227 0.000 0.752 222 L CB -0.561 41.557 42.059 0.098 0.000 0.899 222 L HN 0.348 nan 8.230 nan 0.000 0.433 223 W N 0.668 122.057 121.300 0.148 0.000 2.355 223 W HA -0.234 4.426 4.660 -0.000 0.000 0.309 223 W C 2.295 178.864 176.519 0.082 0.000 1.206 223 W CA 1.423 58.838 57.345 0.116 0.000 1.284 223 W CB -0.345 29.229 29.460 0.190 0.000 1.145 223 W HN -0.067 nan 8.180 nan 0.000 0.502 224 F N -0.196 120.003 119.950 0.415 0.000 2.186 224 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 224 F C 2.251 178.100 175.800 0.081 0.000 1.090 224 F CA 1.461 59.636 58.000 0.291 0.000 1.307 224 F CB -1.206 38.104 39.000 0.517 0.000 1.019 224 F HN -0.130 nan 8.300 nan 0.000 0.489 225 L N 0.604 122.016 121.223 0.315 0.000 2.012 225 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 225 L C 2.041 178.920 176.870 0.015 0.000 1.073 225 L CA 1.970 56.908 54.840 0.163 0.000 0.748 225 L CB -0.893 41.326 42.059 0.266 0.000 0.891 225 L HN 0.161 nan 8.230 nan 0.000 0.431 226 E N -0.824 119.335 120.200 -0.068 0.000 2.150 226 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 226 E C 1.623 178.041 176.600 -0.303 0.000 0.985 226 E CA 1.167 57.461 56.400 -0.178 0.000 0.814 226 E CB -0.128 29.444 29.700 -0.212 0.000 0.752 226 E HN 0.630 nan 8.360 nan 0.000 0.466 227 N N -0.784 117.628 118.700 -0.481 0.000 2.356 227 N HA 0.003 4.742 4.740 -0.000 0.000 0.178 227 N C 1.123 176.463 175.510 -0.284 0.000 1.075 227 N CA 0.744 53.450 53.050 -0.574 0.000 0.889 227 N CB 1.322 39.053 38.487 -1.260 0.000 0.999 227 N HN 0.234 nan 8.380 nan 0.000 0.464 228 G N 1.231 109.948 108.800 -0.138 0.000 2.184 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G C 0.263 175.202 174.900 0.065 0.000 0.975 228 G CA 0.428 45.520 45.100 -0.013 0.000 0.642 228 G HN 0.171 nan 8.290 nan 0.000 0.536 229 V N 0.988 120.958 119.914 0.094 0.000 2.740 229 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 229 V C 0.985 177.298 176.094 0.364 0.000 1.054 229 V CA 0.537 62.971 62.300 0.224 0.000 1.106 229 V CB 1.488 33.455 31.823 0.240 0.000 0.957 229 V HN 0.356 nan 8.190 nan 0.000 0.486 230 S N 1.563 117.453 115.700 0.316 0.000 2.681 230 S HA 0.935 5.405 4.470 -0.000 0.000 0.299 230 S C 0.350 175.153 174.600 0.338 0.000 1.113 230 S CA 0.262 58.622 58.200 0.268 0.000 1.013 230 S CB 1.699 64.982 63.200 0.138 0.000 1.076 230 S HN 1.529 nan 8.310 nan 0.000 0.534 231 G N 0.439 109.311 108.800 0.120 0.000 2.359 231 G HA2 0.142 4.102 3.960 -0.000 0.000 0.303 231 G HA3 0.142 4.102 3.960 -0.000 0.000 0.303 231 G C -1.894 172.691 174.900 -0.526 0.000 1.293 231 G CA -1.022 43.930 45.100 -0.247 0.000 0.964 231 G HN 0.642 nan 8.290 nan 0.000 0.531 232 I N 0.441 120.527 120.570 -0.807 0.000 2.389 232 I HA 0.591 4.761 4.170 -0.000 0.000 0.288 232 I C -0.940 174.702 176.117 -0.791 0.000 0.999 232 I CA -0.511 60.413 61.300 -0.628 0.000 1.129 232 I CB 1.292 39.092 38.000 -0.334 0.000 1.288 232 I HN 0.311 nan 8.210 nan 0.000 0.444 233 F N 3.994 123.837 119.950 -0.179 0.000 2.547 233 F HA 0.403 4.930 4.527 -0.000 0.000 0.316 233 F C 0.381 176.232 175.800 0.085 0.000 1.121 233 F CA -1.058 56.937 58.000 -0.009 0.000 0.911 233 F CB 1.122 40.128 39.000 0.009 0.000 1.179 233 F HN 0.350 nan 8.300 nan 0.000 0.443 234 N N 2.854 121.768 118.700 0.356 0.000 2.407 234 N HA 0.135 4.874 4.740 -0.000 0.000 0.250 234 N C -0.865 174.839 175.510 0.323 0.000 1.236 234 N CA 0.281 53.591 53.050 0.433 0.000 0.879 234 N CB 0.881 39.604 38.487 0.394 0.000 1.088 234 N HN 0.640 nan 8.380 nan 0.000 0.450 235 L N 1.525 122.964 121.223 0.360 0.000 2.442 235 L HA 0.583 4.923 4.340 -0.000 0.000 0.261 235 L C -0.035 176.863 176.870 0.047 0.000 1.000 235 L CA -0.287 54.655 54.840 0.169 0.000 0.882 235 L CB 0.563 42.777 42.059 0.257 0.000 1.207 235 L HN 0.652 nan 8.230 nan 0.000 0.443 236 G N 0.125 108.669 108.800 -0.428 0.000 2.606 236 G HA2 0.268 4.228 3.960 -0.000 0.000 0.300 236 G HA3 0.268 4.228 3.960 -0.000 0.000 0.300 236 G C 0.469 174.755 174.900 -1.024 0.000 1.360 236 G CA 0.351 45.071 45.100 -0.633 0.000 0.783 236 G HN 0.407 nan 8.290 nan 0.000 0.484 237 T N -3.133 110.973 114.554 -0.746 0.000 2.995 237 T HA 0.321 4.671 4.350 -0.000 0.000 0.269 237 T C 2.021 176.469 174.700 -0.421 0.000 1.091 237 T CA 1.674 63.411 62.100 -0.604 0.000 1.128 237 T CB -0.146 68.610 68.868 -0.187 0.000 0.891 237 T HN 2.556 nan 8.240 nan 0.000 0.492 238 G N 1.367 109.890 108.800 -0.462 0.000 2.217 238 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 238 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 238 G C 0.189 174.946 174.900 -0.238 0.000 0.990 238 G CA -0.051 44.855 45.100 -0.323 0.000 0.627 238 G HN 0.717 nan 8.290 nan 0.000 0.522 239 R N 0.702 121.074 120.500 -0.214 0.000 2.338 239 R HA 0.693 5.033 4.340 -0.000 0.000 0.317 239 R C 0.276 176.457 176.300 -0.198 0.000 0.968 239 R CA 0.120 56.135 56.100 -0.142 0.000 0.849 239 R CB 1.729 31.993 30.300 -0.059 0.000 1.128 239 R HN 0.471 nan 8.270 nan 0.000 0.448 240 A N 3.218 125.915 122.820 -0.206 0.000 2.328 240 A HA 0.304 4.624 4.320 -0.000 0.000 0.284 240 A C -0.407 177.119 177.584 -0.096 0.000 1.160 240 A CA -0.349 51.513 52.037 -0.292 0.000 0.818 240 A CB 0.496 19.189 19.000 -0.512 0.000 1.087 240 A HN 0.734 nan 8.150 nan 0.000 0.504 241 E N 1.148 121.326 120.200 -0.038 0.000 2.317 241 E HA 0.446 4.796 4.350 -0.000 0.000 0.270 241 E C -0.490 176.206 176.600 0.160 0.000 0.885 241 E CA -0.749 55.704 56.400 0.089 0.000 0.760 241 E CB 2.017 31.785 29.700 0.114 0.000 1.227 241 E HN 0.753 nan 8.360 nan 0.000 0.434 242 S N 0.666 116.463 115.700 0.162 0.000 2.593 242 S HA 0.147 4.617 4.470 -0.000 0.000 0.269 242 S C 0.742 175.466 174.600 0.207 0.000 1.334 242 S CA -0.449 57.897 58.200 0.243 0.000 1.015 242 S CB 0.268 63.610 63.200 0.237 0.000 0.912 242 S HN 0.486 nan 8.310 nan 0.000 0.541 243 F N 0.974 121.101 119.950 0.295 0.000 2.161 243 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 243 F C 2.835 178.656 175.800 0.036 0.000 1.089 243 F CA 1.719 59.818 58.000 0.164 0.000 1.282 243 F CB -0.673 38.474 39.000 0.246 0.000 1.010 243 F HN 0.601 nan 8.300 nan 0.000 0.485 244 Q N 0.920 120.879 119.800 0.265 0.000 2.112 244 Q HA -0.211 4.128 4.340 -0.000 0.000 0.206 244 Q C 2.196 178.228 176.000 0.054 0.000 0.987 244 Q CA 2.078 57.969 55.803 0.148 0.000 0.858 244 Q CB -0.716 28.119 28.738 0.160 0.000 0.905 244 Q HN 0.357 nan 8.270 nan 0.000 0.420 245 A N -0.693 122.144 122.820 0.028 0.000 1.877 245 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 245 A C 2.322 179.838 177.584 -0.112 0.000 1.186 245 A CA 1.780 53.798 52.037 -0.031 0.000 0.620 245 A CB -0.991 17.993 19.000 -0.026 0.000 0.822 245 A HN 0.266 nan 8.150 nan 0.000 0.443 246 V N 0.005 119.776 119.914 -0.238 0.000 2.252 246 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 246 V C 3.089 179.079 176.094 -0.174 0.000 1.056 246 V CA 2.182 64.273 62.300 -0.348 0.000 1.022 246 V CB -1.429 30.014 31.823 -0.633 0.000 0.641 246 V HN 0.646 nan 8.190 nan 0.000 0.445 247 A N -0.095 122.666 122.820 -0.098 0.000 1.892 247 A HA -0.314 4.005 4.320 -0.000 0.000 0.218 247 A C 2.013 179.576 177.584 -0.035 0.000 1.188 247 A CA 2.273 54.276 52.037 -0.055 0.000 0.631 247 A CB -0.791 18.192 19.000 -0.028 0.000 0.822 247 A HN 0.577 nan 8.150 nan 0.000 0.447 248 D N -0.005 120.381 120.400 -0.022 0.000 2.106 248 D HA -0.140 4.500 4.640 -0.000 0.000 0.191 248 D C 2.278 178.581 176.300 0.005 0.000 0.997 248 D CA 1.818 55.816 54.000 -0.003 0.000 0.834 248 D CB -0.601 40.201 40.800 0.003 0.000 0.956 248 D HN 0.444 nan 8.370 nan 0.000 0.448 249 A N 0.343 123.155 122.820 -0.013 0.000 1.940 249 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 249 A C 2.393 180.009 177.584 0.053 0.000 1.176 249 A CA 2.272 54.315 52.037 0.009 0.000 0.631 249 A CB -0.846 18.138 19.000 -0.026 0.000 0.814 249 A HN 0.251 nan 8.150 nan 0.000 0.446 250 T N 0.626 115.196 114.554 0.027 0.000 2.668 250 T HA -0.044 4.305 4.350 -0.000 0.000 0.262 250 T C 1.833 176.633 174.700 0.167 0.000 1.045 250 T CA 1.377 63.526 62.100 0.081 0.000 1.152 250 T CB -0.412 68.450 68.868 -0.011 0.000 0.864 250 T HN 0.364 nan 8.240 nan 0.000 0.419 251 L N 1.018 122.285 121.223 0.073 0.000 2.127 251 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 251 L C 3.095 180.028 176.870 0.106 0.000 1.089 251 L CA 1.299 56.183 54.840 0.072 0.000 0.757 251 L CB -0.997 41.071 42.059 0.014 0.000 0.899 251 L HN 0.264 nan 8.230 nan 0.000 0.434 252 A N -0.281 122.594 122.820 0.092 0.000 1.877 252 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 252 A C 2.218 179.853 177.584 0.085 0.000 1.186 252 A CA 1.629 53.709 52.037 0.071 0.000 0.620 252 A CB -0.893 18.143 19.000 0.059 0.000 0.822 252 A HN 0.453 nan 8.150 nan 0.000 0.443 253 Y N -0.016 120.295 120.300 0.018 0.000 2.114 253 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 253 Y C 2.479 178.332 175.900 -0.078 0.000 1.143 253 Y CA 2.290 60.369 58.100 -0.034 0.000 1.135 253 Y CB -0.331 38.098 38.460 -0.051 0.000 0.980 253 Y HN 0.489 nan 8.280 nan 0.000 0.499 254 H N 0.669 119.814 119.070 0.126 0.000 2.559 254 H HA -0.035 4.521 4.556 -0.000 0.000 0.273 254 H C 0.479 175.779 175.328 -0.047 0.000 1.000 254 H CA 1.178 57.246 56.048 0.033 0.000 1.195 254 H CB 0.237 30.034 29.762 0.057 0.000 1.368 254 H HN 0.219 nan 8.280 nan 0.000 0.592 255 K N 0.160 120.583 120.400 0.038 0.000 3.130 255 K HA -0.217 4.103 4.320 -0.000 0.000 0.282 255 K C 0.195 176.805 176.600 0.017 0.000 1.145 255 K CA 1.137 57.422 56.287 -0.004 0.000 0.831 255 K CB -1.730 30.738 32.500 -0.055 0.000 1.226 255 K HN 0.685 nan 8.250 nan 0.000 0.478 256 K N -2.943 117.484 120.400 0.045 0.000 2.617 256 K HA 0.650 4.970 4.320 -0.000 0.000 0.293 256 K C -0.084 176.518 176.600 0.003 0.000 1.034 256 K CA -0.629 55.669 56.287 0.019 0.000 0.884 256 K CB 1.469 33.979 32.500 0.017 0.000 1.541 256 K HN 0.413 nan 8.250 nan 0.000 0.409 257 G N 0.012 108.801 108.800 -0.018 0.000 2.690 257 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 257 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 257 G C -1.578 173.299 174.900 -0.037 0.000 1.277 257 G CA -0.231 44.844 45.100 -0.041 0.000 0.799 257 G HN 0.780 nan 8.290 nan 0.000 0.613 258 Q N 0.072 119.843 119.800 -0.048 0.000 2.289 258 Q HA 0.528 4.868 4.340 -0.000 0.000 0.270 258 Q C 0.206 176.160 176.000 -0.077 0.000 1.038 258 Q CA -1.202 54.573 55.803 -0.046 0.000 0.812 258 Q CB 1.286 30.009 28.738 -0.024 0.000 1.300 258 Q HN 0.683 nan 8.270 nan 0.000 0.427 259 I N 3.138 123.647 120.570 -0.103 0.000 2.741 259 I HA -0.052 4.118 4.170 -0.000 0.000 0.288 259 I C 0.385 176.355 176.117 -0.245 0.000 1.192 259 I CA 1.069 62.245 61.300 -0.207 0.000 1.426 259 I CB 0.277 38.117 38.000 -0.267 0.000 1.367 259 I HN 0.732 nan 8.210 nan 0.000 0.563 260 E N 6.646 126.682 120.200 -0.273 0.000 2.183 260 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 260 E C -1.662 174.757 176.600 -0.301 0.000 0.919 260 E CA -0.630 55.651 56.400 -0.198 0.000 0.781 260 E CB 1.258 30.908 29.700 -0.083 0.000 1.140 260 E HN 0.372 nan 8.360 nan 0.000 0.402 261 Y N 4.287 124.603 120.300 0.028 0.000 2.367 261 Y HA 0.277 4.827 4.550 -0.000 0.000 0.342 261 Y C 0.370 176.300 175.900 0.051 0.000 0.979 261 Y CA -0.760 57.369 58.100 0.049 0.000 1.161 261 Y CB 0.696 39.182 38.460 0.044 0.000 1.155 261 Y HN 0.419 nan 8.280 nan 0.000 0.503 262 I N 1.915 122.604 120.570 0.198 0.000 2.664 262 I HA 0.657 4.826 4.170 -0.000 0.000 0.308 262 I C -2.706 173.485 176.117 0.122 0.000 0.984 262 I CA -2.925 58.453 61.300 0.131 0.000 1.213 262 I CB 1.337 39.395 38.000 0.097 0.000 1.379 262 I HN 0.266 nan 8.210 nan 0.000 0.501 263 P HA 0.008 nan 4.420 nan 0.000 0.266 263 P C -0.827 176.412 177.300 -0.101 0.000 1.195 263 P CA 0.181 63.288 63.100 0.013 0.000 0.768 263 P CB 0.170 31.864 31.700 -0.009 0.000 0.838 264 F N 5.156 124.975 119.950 -0.219 0.000 2.541 264 F HA 0.184 4.711 4.527 -0.000 0.000 0.378 264 F C -1.724 173.821 175.800 -0.424 0.000 1.068 264 F CA -1.853 55.878 58.000 -0.448 0.000 1.199 264 F CB -0.053 38.789 39.000 -0.263 0.000 1.091 264 F HN 0.255 nan 8.300 nan 0.000 0.555 265 P HA 0.029 nan 4.420 nan 0.000 0.267 265 P C 0.154 177.331 177.300 -0.206 0.000 1.205 265 P CA 0.015 62.821 63.100 -0.489 0.000 0.765 265 P CB 0.720 32.071 31.700 -0.581 0.000 0.828 266 D N 3.272 123.631 120.400 -0.070 0.000 2.133 266 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 266 D C 1.663 177.981 176.300 0.029 0.000 1.001 266 D CA 1.566 55.572 54.000 0.010 0.000 0.844 266 D CB -0.121 40.676 40.800 -0.005 0.000 0.944 266 D HN 0.569 nan 8.370 nan 0.000 0.447 267 K N 0.720 121.123 120.400 0.005 0.000 2.442 267 K HA -0.115 4.205 4.320 -0.000 0.000 0.199 267 K C 1.721 178.402 176.600 0.135 0.000 1.044 267 K CA 0.884 57.209 56.287 0.064 0.000 0.941 267 K CB -0.144 32.404 32.500 0.080 0.000 0.759 267 K HN 0.241 nan 8.250 nan 0.000 0.472 268 L N 0.739 122.019 121.223 0.095 0.000 2.638 268 L HA 0.167 4.507 4.340 -0.000 0.000 0.232 268 L C 0.216 177.316 176.870 0.383 0.000 1.099 268 L CA -0.382 54.583 54.840 0.208 0.000 0.883 268 L CB 0.252 42.312 42.059 0.002 0.000 1.136 268 L HN -0.003 nan 8.230 nan 0.000 0.492 269 K N 1.311 121.920 120.400 0.349 0.000 2.472 269 K HA 0.169 4.489 4.320 -0.000 0.000 0.280 269 K C 1.142 177.843 176.600 0.168 0.000 1.028 269 K CA 0.831 57.262 56.287 0.241 0.000 1.045 269 K CB 0.413 32.986 32.500 0.121 0.000 0.902 269 K HN 0.257 nan 8.250 nan 0.000 0.478 270 G N 2.889 111.777 108.800 0.146 0.000 2.205 270 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 270 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 270 G C 0.713 175.730 174.900 0.195 0.000 0.980 270 G CA -0.058 45.121 45.100 0.133 0.000 0.632 270 G HN 0.585 nan 8.290 nan 0.000 0.533 271 R N -0.962 119.705 120.500 0.278 0.000 2.437 271 R HA 0.293 4.633 4.340 -0.000 0.000 0.257 271 R C 0.001 176.511 176.300 0.349 0.000 0.927 271 R CA -0.343 55.954 56.100 0.327 0.000 1.078 271 R CB 0.211 30.758 30.300 0.412 0.000 1.161 271 R HN 0.452 nan 8.270 nan 0.000 0.529 272 Y N 1.993 122.412 120.300 0.198 0.000 2.330 272 Y HA 0.256 4.806 4.550 -0.000 0.000 0.336 272 Y C -0.158 175.818 175.900 0.126 0.000 1.036 272 Y CA -0.901 57.311 58.100 0.187 0.000 1.125 272 Y CB 1.187 39.823 38.460 0.294 0.000 1.194 272 Y HN -0.082 nan 8.280 nan 0.000 0.469 273 Q N 4.527 124.078 119.800 -0.415 0.000 2.314 273 Q HA 0.430 4.770 4.340 -0.000 0.000 0.257 273 Q C 0.295 175.962 176.000 -0.554 0.000 0.975 273 Q CA 0.041 55.661 55.803 -0.303 0.000 0.933 273 Q CB 1.431 30.098 28.738 -0.117 0.000 1.195 273 Q HN 0.908 nan 8.270 nan 0.000 0.426 274 A N 3.732 126.474 122.820 -0.129 0.000 2.132 274 A HA 0.124 4.444 4.320 -0.000 0.000 0.213 274 A C -0.024 177.779 177.584 0.365 0.000 1.154 274 A CA 0.585 52.669 52.037 0.078 0.000 0.753 274 A CB 0.409 19.612 19.000 0.339 0.000 0.826 274 A HN 0.654 nan 8.150 nan 0.000 0.469 275 F N -0.049 119.977 119.950 0.126 0.000 2.604 275 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 275 F C -0.616 175.233 175.800 0.081 0.000 1.136 275 F CA -0.025 58.058 58.000 0.138 0.000 0.989 275 F CB 1.697 40.818 39.000 0.201 0.000 1.258 275 F HN 0.009 nan 8.300 nan 0.000 0.451 276 T N 2.667 116.807 114.554 -0.689 0.000 2.933 276 T HA 0.577 4.927 4.350 -0.000 0.000 0.305 276 T C -1.515 172.437 174.700 -1.246 0.000 1.092 276 T CA -0.690 60.855 62.100 -0.925 0.000 1.008 276 T CB 1.966 70.621 68.868 -0.356 0.000 1.102 276 T HN 0.850 nan 8.240 nan 0.000 0.469 277 Q N 1.909 120.867 119.800 -1.403 0.000 2.296 277 Q HA 0.594 4.934 4.340 -0.000 0.000 0.254 277 Q C -1.166 174.329 176.000 -0.841 0.000 0.936 277 Q CA -0.839 54.417 55.803 -0.911 0.000 0.834 277 Q CB 1.775 30.194 28.738 -0.532 0.000 1.340 277 Q HN 1.177 nan 8.270 nan 0.000 0.428 278 A N 3.352 125.506 122.820 -1.111 0.000 2.492 278 A HA 0.140 4.460 4.320 -0.000 0.000 0.254 278 A C -0.216 177.121 177.584 -0.411 0.000 1.091 278 A CA 0.077 51.487 52.037 -1.046 0.000 0.768 278 A CB 0.334 18.453 19.000 -1.470 0.000 1.028 278 A HN 0.745 nan 8.150 nan 0.000 0.498 279 D N 2.898 123.203 120.400 -0.159 0.000 2.339 279 D HA 0.245 4.884 4.640 -0.000 0.000 0.241 279 D C 0.365 176.658 176.300 -0.013 0.000 1.183 279 D CA -0.078 53.888 54.000 -0.057 0.000 0.859 279 D CB 0.648 41.444 40.800 -0.007 0.000 1.067 279 D HN 0.484 nan 8.370 nan 0.000 0.484 280 L N 3.361 124.573 121.223 -0.019 0.000 2.653 280 L HA 0.039 4.379 4.340 -0.000 0.000 0.231 280 L C 1.998 178.930 176.870 0.104 0.000 1.153 280 L CA -0.120 54.746 54.840 0.043 0.000 0.933 280 L CB -0.067 42.004 42.059 0.020 0.000 1.175 280 L HN 0.332 nan 8.230 nan 0.000 0.473 281 T N -0.143 114.465 114.554 0.091 0.000 2.622 281 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 281 T C 1.735 176.531 174.700 0.160 0.000 1.047 281 T CA 1.682 63.844 62.100 0.103 0.000 1.159 281 T CB -0.130 68.786 68.868 0.081 0.000 0.863 281 T HN 0.370 nan 8.240 nan 0.000 0.422 282 N N 1.231 120.060 118.700 0.214 0.000 2.084 282 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 282 N C 1.844 177.630 175.510 0.460 0.000 1.030 282 N CA 0.740 53.993 53.050 0.338 0.000 0.849 282 N CB -0.733 37.954 38.487 0.333 0.000 1.012 282 N HN 0.193 nan 8.380 nan 0.000 0.423 283 L N 1.962 123.442 121.223 0.429 0.000 1.990 283 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 283 L C 2.148 179.113 176.870 0.159 0.000 1.072 283 L CA 1.745 56.757 54.840 0.288 0.000 0.755 283 L CB -0.378 41.843 42.059 0.271 0.000 0.889 283 L HN 0.008 nan 8.230 nan 0.000 0.432 284 R N 0.017 120.606 120.500 0.149 0.000 2.081 284 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 284 R C 2.244 178.583 176.300 0.065 0.000 1.131 284 R CA 1.388 57.532 56.100 0.074 0.000 0.960 284 R CB -1.620 28.719 30.300 0.064 0.000 0.856 284 R HN 0.540 nan 8.270 nan 0.000 0.436 285 A N 1.249 124.141 122.820 0.120 0.000 1.972 285 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 285 A C 2.291 179.961 177.584 0.143 0.000 1.169 285 A CA 1.671 53.785 52.037 0.128 0.000 0.635 285 A CB -0.490 18.603 19.000 0.156 0.000 0.810 285 A HN 0.332 nan 8.150 nan 0.000 0.446 286 A N -2.023 120.896 122.820 0.163 0.000 2.121 286 A HA 0.332 4.652 4.320 -0.000 0.000 0.218 286 A C 1.946 179.603 177.584 0.121 0.000 1.154 286 A CA 1.683 53.806 52.037 0.144 0.000 0.679 286 A CB -0.699 18.311 19.000 0.015 0.000 0.795 286 A HN 1.823 nan 8.150 nan 0.000 0.458 287 G N -3.269 105.548 108.800 0.029 0.000 2.229 287 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.189 287 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.189 287 G C 0.072 174.757 174.900 -0.358 0.000 1.000 287 G CA 0.066 45.175 45.100 0.015 0.000 0.663 287 G HN 0.660 nan 8.290 nan 0.000 0.493 288 Y N 3.067 122.852 120.300 -0.858 0.000 2.531 288 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 288 Y C 1.042 176.610 175.900 -0.553 0.000 1.024 288 Y CA 0.303 57.685 58.100 -1.197 0.000 1.306 288 Y CB 0.887 38.663 38.460 -1.141 0.000 1.149 288 Y HN 0.217 nan 8.280 nan 0.000 0.527 289 D N 2.995 122.842 120.400 -0.921 0.000 2.500 289 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 289 D C -0.348 175.612 176.300 -0.567 0.000 1.159 289 D CA -0.161 53.529 54.000 -0.515 0.000 0.828 289 D CB 0.013 40.622 40.800 -0.318 0.000 1.039 289 D HN 0.373 nan 8.370 nan 0.000 0.512 290 K N 1.867 121.672 120.400 -0.993 0.000 2.258 290 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 290 K C -2.167 174.111 176.600 -0.538 0.000 1.007 290 K CA -1.237 54.613 56.287 -0.728 0.000 0.941 290 K CB 0.493 32.492 32.500 -0.835 0.000 0.966 290 K HN 0.124 nan 8.250 nan 0.000 0.480 291 P HA 0.192 nan 4.420 nan 0.000 0.278 291 P C -1.005 176.084 177.300 -0.351 0.000 1.258 291 P CA -0.287 62.676 63.100 -0.228 0.000 0.811 291 P CB 0.530 32.160 31.700 -0.115 0.000 1.063 292 F N -0.284 119.662 119.950 -0.005 0.000 2.480 292 F HA 0.373 4.900 4.527 -0.000 0.000 0.329 292 F C 1.195 176.996 175.800 0.001 0.000 1.091 292 F CA -0.819 57.186 58.000 0.008 0.000 0.972 292 F CB 1.503 40.509 39.000 0.009 0.000 1.150 292 F HN -0.004 nan 8.300 nan 0.000 0.467 293 K N 1.711 122.216 120.400 0.175 0.000 2.451 293 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 293 K C 0.388 177.071 176.600 0.139 0.000 1.020 293 K CA -0.212 56.129 56.287 0.090 0.000 1.008 293 K CB 0.400 32.892 32.500 -0.014 0.000 0.917 293 K HN 0.762 nan 8.250 nan 0.000 0.478 294 T N -1.200 113.410 114.554 0.094 0.000 2.766 294 T HA 0.016 4.365 4.350 -0.000 0.000 0.295 294 T C 1.578 176.349 174.700 0.119 0.000 1.024 294 T CA -0.919 61.238 62.100 0.094 0.000 1.018 294 T CB 0.813 69.713 68.868 0.053 0.000 1.002 294 T HN 0.212 nan 8.240 nan 0.000 0.532 295 V N 1.894 121.865 119.914 0.096 0.000 2.282 295 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 295 V C 3.103 179.204 176.094 0.013 0.000 1.057 295 V CA 2.529 64.847 62.300 0.030 0.000 1.032 295 V CB -1.718 30.049 31.823 -0.093 0.000 0.645 295 V HN 1.100 nan 8.190 nan 0.000 0.447 296 A N -0.447 122.379 122.820 0.010 0.000 1.873 296 A HA -0.313 4.006 4.320 -0.000 0.000 0.218 296 A C 2.135 179.731 177.584 0.019 0.000 1.193 296 A CA 2.349 54.393 52.037 0.010 0.000 0.629 296 A CB -0.577 18.430 19.000 0.012 0.000 0.826 296 A HN 0.665 nan 8.150 nan 0.000 0.447 297 E N -0.925 119.284 120.200 0.015 0.000 2.017 297 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 297 E C 2.261 178.827 176.600 -0.056 0.000 0.997 297 E CA 0.858 57.246 56.400 -0.020 0.000 0.804 297 E CB -0.505 29.173 29.700 -0.036 0.000 0.757 297 E HN 0.576 nan 8.360 nan 0.000 0.448 298 G N 0.914 109.698 108.800 -0.026 0.000 2.459 298 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 298 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 298 G C 1.772 176.795 174.900 0.206 0.000 1.183 298 G CA 1.058 46.113 45.100 -0.074 0.000 0.776 298 G HN 0.132 nan 8.290 nan 0.000 0.552 299 V N 1.797 121.878 119.914 0.279 0.000 2.295 299 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 299 V C 3.351 179.520 176.094 0.124 0.000 1.049 299 V CA 2.547 64.985 62.300 0.231 0.000 1.024 299 V CB -1.093 30.726 31.823 -0.006 0.000 0.648 299 V HN 0.653 nan 8.190 nan 0.000 0.447 300 T N -1.423 113.165 114.554 0.057 0.000 2.746 300 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 300 T C 1.758 176.457 174.700 -0.001 0.000 1.039 300 T CA 1.647 63.762 62.100 0.025 0.000 1.142 300 T CB -0.376 68.546 68.868 0.090 0.000 0.866 300 T HN 0.614 nan 8.240 nan 0.000 0.444 301 E N -0.164 120.042 120.200 0.009 0.000 2.058 301 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 301 E C 2.070 178.769 176.600 0.164 0.000 0.997 301 E CA 1.033 57.441 56.400 0.012 0.000 0.801 301 E CB -0.290 29.312 29.700 -0.162 0.000 0.746 301 E HN 0.538 nan 8.360 nan 0.000 0.450 302 Y N 0.928 121.280 120.300 0.087 0.000 2.128 302 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 302 Y C 2.142 178.106 175.900 0.107 0.000 1.154 302 Y CA 1.462 59.697 58.100 0.225 0.000 1.149 302 Y CB -0.391 38.279 38.460 0.349 0.000 0.976 302 Y HN 0.110 nan 8.280 nan 0.000 0.505 303 M N -0.256 119.264 119.600 -0.133 0.000 2.108 303 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 303 M C 2.472 178.354 176.300 -0.697 0.000 1.066 303 M CA 1.654 56.578 55.300 -0.628 0.000 1.107 303 M CB -1.810 30.137 32.600 -1.089 0.000 1.356 303 M HN 0.366 nan 8.290 nan 0.000 0.406 304 A N -1.075 121.485 122.820 -0.433 0.000 1.877 304 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 304 A C 2.073 179.700 177.584 0.072 0.000 1.186 304 A CA 1.632 53.638 52.037 -0.052 0.000 0.620 304 A CB -1.371 17.697 19.000 0.113 0.000 0.822 304 A HN 0.689 nan 8.150 nan 0.000 0.443 305 W N 0.485 121.784 121.300 -0.002 0.000 2.363 305 W HA -0.081 4.579 4.660 -0.000 0.000 0.296 305 W C 1.497 178.037 176.519 0.035 0.000 1.212 305 W CA 1.600 58.984 57.345 0.065 0.000 1.260 305 W CB -0.162 29.398 29.460 0.166 0.000 1.131 305 W HN 0.240 nan 8.180 nan 0.000 0.530 306 L N 0.846 122.139 121.223 0.117 0.000 2.465 306 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 306 L C 0.448 177.205 176.870 -0.189 0.000 1.145 306 L CA 0.613 55.397 54.840 -0.093 0.000 0.834 306 L CB -0.757 41.227 42.059 -0.124 0.000 0.944 306 L HN 0.003 nan 8.230 nan 0.000 0.451 307 N N 0.000 118.608 118.700 -0.154 0.000 1.763 307 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 307 N CA 0.000 52.996 53.050 -0.089 0.000 0.885 307 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667