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 3cxb_1_A DATA FIRST_RESID 21 DATA SEQUENCE NTKEAWWKVL WEKIKDFFFS TGKAKADRCL HEMLFAERAP TRERLTEIFF DATA SEQUENCE ELKELACASQ RDRFQVHNPH ENDATIILRI MDQNEENELL RITQNTDTFS DATA SEQUENCE CEVMGNLYFL MKDRPDILKS HPQMTAMIKR RYSEIVDYPL PSTLCLNPAG DATA SEQUENCE APILSVPLDN IEGYLYTELR KGHLDGWKAQ EKATYLAAKI QSGIEKTTRI DATA SEQUENCE LHHANISEST QQNAFLETMA MCGLKQLEIP PPHTHIPIEK MVKEVLLADK DATA SEQUENCE TFQAXXXXXP STSQSMLAEI VEAISDQVFH AIFRIDPQAI QKMAEEQLTT DATA SEQUENCE LHVRSEQ 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.429 175.510 -0.135 0.000 1.280 21 N CA 0.000 52.961 53.050 -0.148 0.000 0.885 21 N CB 0.000 38.394 38.487 -0.155 0.000 1.341 22 T N 0.308 114.763 114.554 -0.165 0.000 3.442 22 T HA 0.276 4.621 4.350 -0.009 0.000 0.295 22 T C -0.537 174.091 174.700 -0.119 0.000 1.007 22 T CA -0.235 61.804 62.100 -0.101 0.000 0.962 22 T CB -0.224 68.617 68.868 -0.045 0.000 1.187 22 T HN 0.438 nan 8.240 nan 0.000 0.490 23 K N 1.311 121.546 120.400 -0.275 0.000 2.102 23 K HA 0.411 4.726 4.320 -0.009 0.000 0.244 23 K C 0.268 176.808 176.600 -0.100 0.000 1.021 23 K CA -0.834 55.230 56.287 -0.373 0.000 0.913 23 K CB 0.592 32.530 32.500 -0.937 0.000 1.062 23 K HN 0.259 nan 8.250 nan 0.000 0.485 24 E N 0.122 120.343 120.200 0.035 0.000 2.314 24 E HA 0.090 4.434 4.350 -0.009 0.000 0.262 24 E C 0.822 177.474 176.600 0.086 0.000 1.093 24 E CA -0.118 56.356 56.400 0.123 0.000 0.908 24 E CB 1.256 31.125 29.700 0.283 0.000 1.091 24 E HN 0.707 nan 8.360 nan 0.000 0.425 25 A N 1.551 124.402 122.820 0.052 0.000 1.851 25 A HA -0.192 4.123 4.320 -0.009 0.000 0.216 25 A C 1.854 179.402 177.584 -0.059 0.000 1.195 25 A CA 1.479 53.449 52.037 -0.113 0.000 0.622 25 A CB -0.910 17.911 19.000 -0.298 0.000 0.831 25 A HN 0.779 nan 8.150 nan 0.000 0.444 26 W N -2.127 119.336 121.300 0.271 0.000 2.525 26 W HA -0.099 4.555 4.660 -0.010 0.000 0.259 26 W C 1.997 178.709 176.519 0.322 0.000 1.253 26 W CA 0.168 57.693 57.345 0.301 0.000 1.262 26 W CB -0.197 29.517 29.460 0.424 0.000 1.122 26 W HN 0.644 nan 8.180 nan 0.000 0.607 27 W N 1.528 122.936 121.300 0.180 0.000 2.407 27 W HA -0.092 4.562 4.660 -0.010 0.000 0.305 27 W C 1.828 178.384 176.519 0.062 0.000 1.196 27 W CA 1.118 58.437 57.345 -0.045 0.000 1.311 27 W CB -0.772 28.230 29.460 -0.764 0.000 1.135 27 W HN -0.185 nan 8.180 nan 0.000 0.514 28 K N -0.098 120.358 120.400 0.094 0.000 2.152 28 K HA -0.173 4.142 4.320 -0.009 0.000 0.206 28 K C 1.989 178.673 176.600 0.140 0.000 1.048 28 K CA 1.630 57.928 56.287 0.017 0.000 0.933 28 K CB -0.796 31.663 32.500 -0.068 0.000 0.721 28 K HN 0.092 nan 8.250 nan 0.000 0.447 29 V N 1.266 121.281 119.914 0.168 0.000 2.548 29 V HA -0.148 3.967 4.120 -0.009 0.000 0.249 29 V C 1.870 178.102 176.094 0.231 0.000 1.055 29 V CA 1.205 63.609 62.300 0.175 0.000 1.065 29 V CB -0.085 31.852 31.823 0.191 0.000 0.681 29 V HN 0.246 nan 8.190 nan 0.000 0.462 30 L N -0.307 121.113 121.223 0.330 0.000 2.072 30 L HA -0.029 4.306 4.340 -0.009 0.000 0.205 30 L C 2.166 179.217 176.870 0.301 0.000 1.079 30 L CA 2.372 57.392 54.840 0.301 0.000 0.752 30 L CB -0.965 41.313 42.059 0.365 0.000 0.906 30 L HN 0.593 nan 8.230 nan 0.000 0.436 31 W N 0.348 121.766 121.300 0.196 0.000 2.388 31 W HA -0.207 4.450 4.660 -0.005 0.000 0.294 31 W C 1.929 178.504 176.519 0.094 0.000 1.212 31 W CA 1.295 58.731 57.345 0.152 0.000 1.271 31 W CB 0.173 29.670 29.460 0.062 0.000 1.126 31 W HN 0.262 nan 8.180 nan 0.000 0.535 32 E N 0.675 120.904 120.200 0.047 0.000 2.409 32 E HA -0.148 4.197 4.350 -0.009 0.000 0.198 32 E C 1.736 178.290 176.600 -0.076 0.000 1.024 32 E CA 1.277 57.643 56.400 -0.057 0.000 0.861 32 E CB -0.102 29.613 29.700 0.025 0.000 0.788 32 E HN 0.242 nan 8.360 nan 0.000 0.521 33 K N -1.173 119.195 120.400 -0.054 0.000 2.370 33 K HA 0.138 4.453 4.320 -0.009 0.000 0.194 33 K C 1.264 177.790 176.600 -0.123 0.000 1.070 33 K CA 0.144 56.408 56.287 -0.037 0.000 0.998 33 K CB 0.524 33.022 32.500 -0.003 0.000 0.911 33 K HN 0.055 nan 8.250 nan 0.000 0.533 34 I N 1.420 121.818 120.570 -0.287 0.000 3.708 34 I HA -0.019 4.146 4.170 -0.009 0.000 0.302 34 I C 1.919 177.852 176.117 -0.307 0.000 1.255 34 I CA 0.541 61.495 61.300 -0.576 0.000 1.362 34 I CB 0.184 37.967 38.000 -0.361 0.000 1.100 34 I HN -0.066 nan 8.210 nan 0.000 0.434 35 K N 0.805 120.823 120.400 -0.637 0.000 2.071 35 K HA -0.286 4.029 4.320 -0.009 0.000 0.217 35 K C 0.991 177.460 176.600 -0.218 0.000 1.054 35 K CA 2.395 58.131 56.287 -0.919 0.000 0.937 35 K CB -0.250 31.724 32.500 -0.877 0.000 0.719 35 K HN 0.342 nan 8.250 nan 0.000 0.454 36 D N -0.502 119.878 120.400 -0.034 0.000 2.363 36 D HA -0.064 4.570 4.640 -0.009 0.000 0.226 36 D C 1.130 177.434 176.300 0.007 0.000 1.020 36 D CA 0.420 54.430 54.000 0.017 0.000 0.892 36 D CB -0.037 40.749 40.800 -0.023 0.000 0.900 36 D HN 0.217 nan 8.370 nan 0.000 0.531 37 F N 0.074 119.825 119.950 -0.332 0.000 2.699 37 F HA 0.082 4.606 4.527 -0.006 0.000 0.298 37 F C 0.504 175.873 175.800 -0.719 0.000 1.154 37 F CA 0.388 58.036 58.000 -0.587 0.000 1.457 37 F CB -0.219 38.257 39.000 -0.873 0.000 1.106 37 F HN -0.204 nan 8.300 nan 0.000 0.585 38 F N -1.442 118.649 119.950 0.235 0.000 2.576 38 F HA 0.395 4.920 4.527 -0.004 0.000 0.313 38 F C 0.474 176.390 175.800 0.193 0.000 1.078 38 F CA -2.242 55.903 58.000 0.242 0.000 0.921 38 F CB 0.650 39.752 39.000 0.171 0.000 1.232 38 F HN -0.218 nan 8.300 nan 0.000 0.459 39 F N -0.276 119.830 119.950 0.259 0.000 1.996 39 F HA 0.294 4.815 4.527 -0.010 0.000 0.237 39 F C 1.721 177.618 175.800 0.162 0.000 1.004 39 F CA 0.161 58.256 58.000 0.158 0.000 1.200 39 F CB -1.386 37.682 39.000 0.114 0.000 1.887 39 F HN 0.488 nan 8.300 nan 0.000 0.532 40 S N -0.240 115.516 115.700 0.093 0.000 2.499 40 S HA -0.149 4.316 4.470 -0.009 0.000 0.206 40 S C 1.868 176.315 174.600 -0.255 0.000 1.165 40 S CA 1.959 60.144 58.200 -0.025 0.000 1.503 40 S CB -1.163 62.116 63.200 0.132 0.000 1.004 40 S HN 0.698 nan 8.310 nan 0.000 0.385 41 T N 1.141 115.543 114.554 -0.253 0.000 2.946 41 T HA 0.005 4.350 4.350 -0.009 0.000 0.271 41 T C 1.670 176.121 174.700 -0.415 0.000 1.104 41 T CA 1.099 63.063 62.100 -0.226 0.000 1.114 41 T CB -0.956 67.874 68.868 -0.063 0.000 0.867 41 T HN 0.616 nan 8.240 nan 0.000 0.513 42 G N 2.372 110.560 108.800 -1.021 0.000 2.432 42 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.219 42 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.219 42 G C 1.499 176.184 174.900 -0.358 0.000 1.135 42 G CA 0.968 45.561 45.100 -0.845 0.000 0.767 42 G HN 0.652 nan 8.290 nan 0.000 0.550 43 K N 0.335 120.626 120.400 -0.181 0.000 2.155 43 K HA 0.344 4.659 4.320 -0.009 0.000 0.203 43 K C 2.539 179.154 176.600 0.024 0.000 1.052 43 K CA 1.120 57.467 56.287 0.100 0.000 0.948 43 K CB -0.323 32.410 32.500 0.388 0.000 0.728 43 K HN 0.125 nan 8.250 nan 0.000 0.448 44 A N 2.114 124.899 122.820 -0.059 0.000 1.933 44 A HA -0.129 4.186 4.320 -0.009 0.000 0.218 44 A C 1.913 179.428 177.584 -0.115 0.000 1.175 44 A CA 1.533 53.513 52.037 -0.095 0.000 0.628 44 A CB -0.310 18.644 19.000 -0.075 0.000 0.814 44 A HN 0.367 nan 8.150 nan 0.000 0.444 45 K N -0.458 119.869 120.400 -0.120 0.000 2.116 45 K HA 0.096 4.411 4.320 -0.009 0.000 0.203 45 K C 2.198 178.721 176.600 -0.127 0.000 1.052 45 K CA 0.908 57.136 56.287 -0.099 0.000 0.952 45 K CB -0.234 32.222 32.500 -0.074 0.000 0.729 45 K HN 0.399 nan 8.250 nan 0.000 0.446 46 A N 1.699 124.378 122.820 -0.235 0.000 2.067 46 A HA -0.190 4.125 4.320 -0.009 0.000 0.219 46 A C 1.898 179.407 177.584 -0.126 0.000 1.158 46 A CA 1.540 53.393 52.037 -0.306 0.000 0.661 46 A CB -0.307 18.095 19.000 -0.996 0.000 0.801 46 A HN 0.306 nan 8.150 nan 0.000 0.452 47 D N -0.614 119.664 120.400 -0.204 0.000 2.123 47 D HA -0.134 4.501 4.640 -0.009 0.000 0.200 47 D C 2.076 178.379 176.300 0.003 0.000 0.976 47 D CA 0.915 54.748 54.000 -0.278 0.000 0.831 47 D CB 0.005 40.484 40.800 -0.535 0.000 0.974 47 D HN 0.206 nan 8.370 nan 0.000 0.469 48 R N 0.172 120.659 120.500 -0.022 0.000 2.115 48 R HA 0.019 4.354 4.340 -0.009 0.000 0.226 48 R C 2.483 178.827 176.300 0.073 0.000 1.100 48 R CA 0.587 56.710 56.100 0.038 0.000 0.980 48 R CB -1.048 29.247 30.300 -0.008 0.000 0.875 48 R HN 0.249 nan 8.270 nan 0.000 0.445 49 C N -0.179 119.140 119.300 0.032 0.000 2.418 49 C HA -0.086 4.369 4.460 -0.009 0.000 0.280 49 C C 2.524 177.536 174.990 0.037 0.000 1.223 49 C CA 0.842 59.886 59.018 0.042 0.000 1.736 49 C CB -1.121 26.638 27.740 0.031 0.000 2.056 49 C HN 0.470 nan 8.230 nan 0.000 0.459 50 L N -0.075 121.168 121.223 0.033 0.000 2.013 50 L HA -0.260 4.075 4.340 -0.009 0.000 0.212 50 L C 2.816 179.597 176.870 -0.149 0.000 1.073 50 L CA 2.125 56.944 54.840 -0.034 0.000 0.753 50 L CB -1.079 40.997 42.059 0.029 0.000 0.890 50 L HN 0.584 nan 8.230 nan 0.000 0.432 51 H N 0.445 119.382 119.070 -0.222 0.000 2.290 51 H HA -0.255 4.296 4.556 -0.009 0.000 0.298 51 H C 2.147 177.419 175.328 -0.094 0.000 1.087 51 H CA 2.264 58.175 56.048 -0.229 0.000 1.291 51 H CB 0.070 29.799 29.762 -0.055 0.000 1.369 51 H HN 0.461 nan 8.280 nan 0.000 0.492 52 E N 0.027 120.261 120.200 0.056 0.000 2.118 52 E HA -0.186 4.158 4.350 -0.009 0.000 0.195 52 E C 2.529 179.074 176.600 -0.093 0.000 0.992 52 E CA 1.160 57.566 56.400 0.010 0.000 0.804 52 E CB -0.141 29.604 29.700 0.075 0.000 0.741 52 E HN 0.524 nan 8.360 nan 0.000 0.458 53 M N -0.235 119.304 119.600 -0.101 0.000 2.156 53 M HA -0.077 4.398 4.480 -0.009 0.000 0.264 53 M C 1.266 177.473 176.300 -0.155 0.000 1.067 53 M CA 1.452 56.704 55.300 -0.080 0.000 1.131 53 M CB 0.298 32.875 32.600 -0.039 0.000 1.368 53 M HN 0.181 nan 8.290 nan 0.000 0.416 54 L N -2.225 118.704 121.223 -0.490 0.000 2.993 54 L HA 0.228 4.563 4.340 -0.009 0.000 0.264 54 L C -0.072 176.163 176.870 -1.058 0.000 1.154 54 L CA -0.275 54.075 54.840 -0.817 0.000 0.972 54 L CB 0.717 41.895 42.059 -1.468 0.000 1.373 54 L HN 0.097 nan 8.230 nan 0.000 0.564 55 F N 0.295 119.993 119.950 -0.420 0.000 2.841 55 F HA 0.609 5.131 4.527 -0.010 0.000 0.358 55 F C 0.750 176.201 175.800 -0.582 0.000 1.261 55 F CA -0.625 57.132 58.000 -0.404 0.000 1.233 55 F CB 0.002 38.729 39.000 -0.455 0.000 1.008 55 F HN -0.101 nan 8.300 nan 0.000 0.507 56 A N 0.043 122.639 122.820 -0.373 0.000 2.420 56 A HA 0.417 4.732 4.320 -0.009 0.000 0.291 56 A C 1.423 178.970 177.584 -0.062 0.000 1.228 56 A CA -0.367 51.514 52.037 -0.259 0.000 0.933 56 A CB 0.553 19.447 19.000 -0.176 0.000 1.428 56 A HN 0.333 nan 8.150 nan 0.000 0.493 57 E N -0.574 119.627 120.200 0.002 0.000 2.204 57 E HA -0.137 4.208 4.350 -0.009 0.000 0.195 57 E C 0.443 177.033 176.600 -0.017 0.000 0.990 57 E CA 1.147 57.556 56.400 0.014 0.000 0.821 57 E CB 0.031 29.748 29.700 0.029 0.000 0.750 57 E HN 0.522 nan 8.360 nan 0.000 0.477 58 R N -1.899 118.573 120.500 -0.047 0.000 2.716 58 R HA 0.593 4.927 4.340 -0.009 0.000 0.271 58 R C -1.302 174.917 176.300 -0.135 0.000 1.028 58 R CA -0.544 55.508 56.100 -0.081 0.000 0.883 58 R CB 0.811 31.073 30.300 -0.064 0.000 1.250 58 R HN -0.060 nan 8.270 nan 0.000 0.465 59 A N 2.225 124.910 122.820 -0.225 0.000 2.445 59 A HA 0.449 4.764 4.320 -0.009 0.000 0.242 59 A C -1.829 175.623 177.584 -0.220 0.000 1.075 59 A CA -1.111 50.696 52.037 -0.382 0.000 0.777 59 A CB -0.316 18.194 19.000 -0.818 0.000 1.013 59 A HN 0.675 nan 8.150 nan 0.000 0.493 60 P HA 0.231 nan 4.420 nan 0.000 0.276 60 P C -0.100 177.192 177.300 -0.013 0.000 1.252 60 P CA -0.181 62.887 63.100 -0.053 0.000 0.802 60 P CB 0.409 32.102 31.700 -0.012 0.000 1.035 61 T N 0.731 115.270 114.554 -0.025 0.000 2.813 61 T HA 0.072 4.417 4.350 -0.009 0.000 0.297 61 T C 1.770 176.294 174.700 -0.294 0.000 1.036 61 T CA -0.235 61.836 62.100 -0.048 0.000 1.044 61 T CB 0.337 69.181 68.868 -0.041 0.000 0.993 61 T HN 0.459 nan 8.240 nan 0.000 0.535 62 R N 1.165 121.283 120.500 -0.637 0.000 2.075 62 R HA -0.107 4.228 4.340 -0.009 0.000 0.232 62 R C 1.987 178.067 176.300 -0.366 0.000 1.126 62 R CA 1.554 57.065 56.100 -0.982 0.000 0.963 62 R CB -0.342 29.289 30.300 -1.115 0.000 0.858 62 R HN 0.569 nan 8.270 nan 0.000 0.435 63 E N 1.204 121.284 120.200 -0.201 0.000 2.058 63 E HA -0.231 4.114 4.350 -0.009 0.000 0.194 63 E C 2.128 178.738 176.600 0.017 0.000 0.997 63 E CA 1.592 57.951 56.400 -0.069 0.000 0.801 63 E CB -0.139 29.506 29.700 -0.092 0.000 0.746 63 E HN 0.278 nan 8.360 nan 0.000 0.450 64 R N 0.257 120.752 120.500 -0.009 0.000 2.152 64 R HA -0.000 4.334 4.340 -0.009 0.000 0.232 64 R C 2.348 178.692 176.300 0.073 0.000 1.117 64 R CA 1.137 57.270 56.100 0.056 0.000 0.981 64 R CB -0.808 29.509 30.300 0.028 0.000 0.870 64 R HN 0.415 nan 8.270 nan 0.000 0.451 65 L N 0.128 121.347 121.223 -0.006 0.000 1.994 65 L HA -0.212 4.123 4.340 -0.009 0.000 0.208 65 L C 2.152 179.079 176.870 0.095 0.000 1.071 65 L CA 2.324 57.177 54.840 0.023 0.000 0.745 65 L CB -0.777 41.225 42.059 -0.094 0.000 0.892 65 L HN 0.534 nan 8.230 nan 0.000 0.431 66 T N -3.406 111.194 114.554 0.077 0.000 2.759 66 T HA -0.239 4.106 4.350 -0.009 0.000 0.269 66 T C 1.536 176.498 174.700 0.437 0.000 1.042 66 T CA 1.534 63.734 62.100 0.166 0.000 1.140 66 T CB -0.453 68.461 68.868 0.075 0.000 0.864 66 T HN 0.441 nan 8.240 nan 0.000 0.455 67 E N 1.061 121.541 120.200 0.467 0.000 2.038 67 E HA -0.055 4.290 4.350 -0.009 0.000 0.195 67 E C 2.249 179.097 176.600 0.413 0.000 1.000 67 E CA 1.563 58.289 56.400 0.544 0.000 0.803 67 E CB -0.422 29.507 29.700 0.382 0.000 0.750 67 E HN 0.569 nan 8.360 nan 0.000 0.448 68 I N 0.636 121.374 120.570 0.280 0.000 2.335 68 I HA -0.274 3.891 4.170 -0.009 0.000 0.251 68 I C 2.301 178.541 176.117 0.206 0.000 1.129 68 I CA 0.872 62.295 61.300 0.205 0.000 1.402 68 I CB -0.294 37.798 38.000 0.152 0.000 1.069 68 I HN 0.088 nan 8.210 nan 0.000 0.424 69 F N 1.631 121.620 119.950 0.065 0.000 2.069 69 F HA -0.259 4.262 4.527 -0.010 0.000 0.298 69 F C 2.071 177.774 175.800 -0.162 0.000 1.113 69 F CA 1.762 59.721 58.000 -0.070 0.000 1.214 69 F CB -0.473 38.379 39.000 -0.247 0.000 0.978 69 F HN -0.111 nan 8.300 nan 0.000 0.474 70 F N 0.710 120.779 119.950 0.199 0.000 2.407 70 F HA -0.044 4.477 4.527 -0.010 0.000 0.299 70 F C 2.315 178.110 175.800 -0.009 0.000 1.097 70 F CA 1.169 59.208 58.000 0.065 0.000 1.422 70 F CB -0.767 38.417 39.000 0.308 0.000 1.067 70 F HN 0.054 nan 8.300 nan 0.000 0.539 71 E N 0.263 120.569 120.200 0.176 0.000 2.106 71 E HA -0.160 4.185 4.350 -0.009 0.000 0.192 71 E C 2.222 178.844 176.600 0.036 0.000 0.984 71 E CA 0.839 57.307 56.400 0.113 0.000 0.806 71 E CB -0.187 29.583 29.700 0.116 0.000 0.750 71 E HN 0.399 nan 8.360 nan 0.000 0.458 72 L N 0.857 122.063 121.223 -0.029 0.000 2.005 72 L HA -0.181 4.154 4.340 -0.009 0.000 0.207 72 L C 2.615 179.329 176.870 -0.260 0.000 1.072 72 L CA 1.208 56.061 54.840 0.021 0.000 0.744 72 L CB -0.346 41.801 42.059 0.146 0.000 0.895 72 L HN 0.022 nan 8.230 nan 0.000 0.433 73 K N -0.035 119.823 120.400 -0.902 0.000 2.032 73 K HA -0.260 4.055 4.320 -0.009 0.000 0.209 73 K C 2.203 178.539 176.600 -0.440 0.000 1.048 73 K CA 1.585 57.058 56.287 -1.356 0.000 0.927 73 K CB -0.068 31.821 32.500 -1.019 0.000 0.712 73 K HN 0.129 nan 8.250 nan 0.000 0.441 74 E N 0.924 121.040 120.200 -0.140 0.000 2.153 74 E HA -0.159 4.185 4.350 -0.009 0.000 0.194 74 E C 1.974 178.639 176.600 0.108 0.000 0.988 74 E CA 0.961 57.371 56.400 0.016 0.000 0.811 74 E CB -0.035 29.708 29.700 0.072 0.000 0.746 74 E HN 0.398 nan 8.360 nan 0.000 0.466 75 L N 0.318 121.655 121.223 0.191 0.000 2.291 75 L HA 0.026 4.361 4.340 -0.009 0.000 0.214 75 L C 1.339 178.623 176.870 0.689 0.000 1.120 75 L CA 0.329 55.427 54.840 0.431 0.000 0.799 75 L CB -0.277 41.967 42.059 0.309 0.000 0.925 75 L HN -0.046 nan 8.230 nan 0.000 0.446 76 A N -0.116 122.978 122.820 0.457 0.000 2.351 76 A HA 0.283 4.598 4.320 -0.009 0.000 0.257 76 A C 0.429 178.092 177.584 0.132 0.000 1.087 76 A CA -0.721 51.425 52.037 0.182 0.000 0.798 76 A CB 0.190 19.179 19.000 -0.019 0.000 1.033 76 A HN 0.445 nan 8.150 nan 0.000 0.488 77 C N 0.141 119.489 119.300 0.080 0.000 2.700 77 C HA 0.545 5.000 4.460 -0.009 0.000 0.397 77 C C 1.866 176.852 174.990 -0.007 0.000 1.301 77 C CA -0.193 58.839 59.018 0.023 0.000 2.219 77 C CB -0.271 27.470 27.740 0.002 0.000 2.699 77 C HN 1.209 nan 8.230 nan 0.000 0.669 78 A N 2.098 124.907 122.820 -0.018 0.000 1.978 78 A HA -0.081 4.233 4.320 -0.009 0.000 0.220 78 A C 2.242 179.816 177.584 -0.016 0.000 1.170 78 A CA 2.366 54.398 52.037 -0.009 0.000 0.636 78 A CB -1.207 17.785 19.000 -0.013 0.000 0.810 78 A HN 1.021 nan 8.150 nan 0.000 0.448 79 S N -0.011 115.661 115.700 -0.046 0.000 2.365 79 S HA -0.176 4.289 4.470 -0.009 0.000 0.225 79 S C 1.764 176.307 174.600 -0.094 0.000 1.039 79 S CA 1.579 59.735 58.200 -0.074 0.000 1.033 79 S CB -0.260 62.876 63.200 -0.106 0.000 0.887 79 S HN 0.676 nan 8.310 nan 0.000 0.447 80 Q N 0.360 120.087 119.800 -0.123 0.000 2.360 80 Q HA 0.236 4.570 4.340 -0.009 0.000 0.202 80 Q C 1.649 177.738 176.000 0.147 0.000 0.915 80 Q CA 0.115 55.839 55.803 -0.131 0.000 0.943 80 Q CB -0.233 28.249 28.738 -0.427 0.000 1.064 80 Q HN 0.505 nan 8.270 nan 0.000 0.511 81 R N 1.211 121.796 120.500 0.142 0.000 2.189 81 R HA -0.125 4.210 4.340 -0.009 0.000 0.223 81 R C 0.976 177.433 176.300 0.263 0.000 1.092 81 R CA 1.408 57.647 56.100 0.231 0.000 0.989 81 R CB -0.038 30.316 30.300 0.090 0.000 0.876 81 R HN 0.350 nan 8.270 nan 0.000 0.457 82 D N -0.324 120.166 120.400 0.150 0.000 2.378 82 D HA -0.102 4.532 4.640 -0.009 0.000 0.227 82 D C 1.329 177.700 176.300 0.119 0.000 1.012 82 D CA 0.418 54.488 54.000 0.118 0.000 0.905 82 D CB 0.023 40.859 40.800 0.059 0.000 0.895 82 D HN -0.094 nan 8.370 nan 0.000 0.532 83 R N -0.351 120.241 120.500 0.153 0.000 2.275 83 R HA 0.125 4.460 4.340 -0.009 0.000 0.199 83 R C -0.211 176.020 176.300 -0.116 0.000 0.989 83 R CA 0.043 56.163 56.100 0.032 0.000 1.016 83 R CB -0.465 29.885 30.300 0.083 0.000 0.918 83 R HN 0.269 nan 8.270 nan 0.000 0.473 84 F N 1.687 121.660 119.950 0.039 0.000 2.303 84 F HA 0.314 4.835 4.527 -0.010 0.000 0.368 84 F C 0.233 176.102 175.800 0.116 0.000 1.105 84 F CA -0.597 57.422 58.000 0.031 0.000 1.153 84 F CB 0.776 39.649 39.000 -0.212 0.000 1.362 84 F HN -0.256 nan 8.300 nan 0.000 0.511 85 Q N 2.021 121.971 119.800 0.250 0.000 2.306 85 Q HA 0.752 5.087 4.340 -0.009 0.000 0.265 85 Q C -0.992 175.063 176.000 0.092 0.000 1.022 85 Q CA -1.198 54.685 55.803 0.133 0.000 0.853 85 Q CB 3.317 32.106 28.738 0.085 0.000 1.327 85 Q HN 0.450 nan 8.270 nan 0.000 0.449 86 V N 1.642 121.538 119.914 -0.030 0.000 2.709 86 V HA 0.796 4.911 4.120 -0.009 0.000 0.308 86 V C -1.707 174.393 176.094 0.009 0.000 1.062 86 V CA -0.240 62.005 62.300 -0.091 0.000 0.901 86 V CB 1.632 33.397 31.823 -0.098 0.000 1.003 86 V HN 1.018 nan 8.190 nan 0.000 0.425 87 H N 2.127 121.174 119.070 -0.039 0.000 3.003 87 H HA 0.628 5.179 4.556 -0.007 0.000 0.327 87 H C -1.552 173.786 175.328 0.017 0.000 1.353 87 H CA -0.885 55.167 56.048 0.006 0.000 1.142 87 H CB 1.094 30.851 29.762 -0.009 0.000 1.864 87 H HN 0.553 nan 8.280 nan 0.000 0.529 88 N N 2.350 121.104 118.700 0.090 0.000 2.437 88 N HA 0.263 4.998 4.740 -0.009 0.000 0.259 88 N C -2.712 172.937 175.510 0.230 0.000 0.983 88 N CA -1.791 51.293 53.050 0.057 0.000 0.937 88 N CB 1.401 39.935 38.487 0.078 0.000 1.122 88 N HN 0.464 nan 8.380 nan 0.000 0.499 89 P HA -0.083 nan 4.420 nan 0.000 0.258 89 P C -0.726 176.793 177.300 0.365 0.000 1.172 89 P CA 0.494 63.814 63.100 0.366 0.000 0.762 89 P CB 0.135 31.992 31.700 0.261 0.000 0.764 90 H N 1.989 121.115 119.070 0.094 0.000 2.594 90 H HA -0.188 4.364 4.556 -0.007 0.000 0.316 90 H C 0.605 175.964 175.328 0.053 0.000 1.107 90 H CA 1.124 57.203 56.048 0.052 0.000 1.133 90 H CB -2.311 27.472 29.762 0.035 0.000 1.459 90 H HN 0.612 nan 8.280 nan 0.000 0.411 91 E N -1.677 118.611 120.200 0.147 0.000 2.660 91 E HA -0.369 3.976 4.350 -0.009 0.000 0.260 91 E C 0.081 176.739 176.600 0.097 0.000 1.122 91 E CA 0.853 57.318 56.400 0.108 0.000 0.755 91 E CB -1.313 28.433 29.700 0.077 0.000 1.345 91 E HN 0.834 nan 8.360 nan 0.000 0.421 92 N N 0.989 119.754 118.700 0.108 0.000 2.605 92 N HA 0.006 4.741 4.740 -0.009 0.000 0.258 92 N C 0.781 176.323 175.510 0.054 0.000 1.156 92 N CA -0.117 52.976 53.050 0.072 0.000 1.008 92 N CB 0.409 38.934 38.487 0.063 0.000 1.354 92 N HN 0.036 nan 8.380 nan 0.000 0.509 93 D N 3.236 123.665 120.400 0.049 0.000 2.203 93 D HA -0.215 4.419 4.640 -0.009 0.000 0.199 93 D C 1.813 178.132 176.300 0.032 0.000 0.997 93 D CA 1.476 55.500 54.000 0.041 0.000 0.863 93 D CB 0.108 40.932 40.800 0.039 0.000 0.928 93 D HN 0.681 nan 8.370 nan 0.000 0.458 94 A N -1.047 121.789 122.820 0.028 0.000 2.076 94 A HA -0.014 4.301 4.320 -0.009 0.000 0.220 94 A C 1.461 179.057 177.584 0.020 0.000 1.160 94 A CA 1.718 53.769 52.037 0.023 0.000 0.653 94 A CB -0.302 18.709 19.000 0.020 0.000 0.801 94 A HN 0.350 nan 8.150 nan 0.000 0.455 95 T N -2.002 112.561 114.554 0.015 0.000 2.906 95 T HA 0.621 4.966 4.350 -0.009 0.000 0.295 95 T C -0.993 173.693 174.700 -0.022 0.000 1.075 95 T CA -0.553 61.547 62.100 0.001 0.000 1.005 95 T CB 1.155 70.022 68.868 -0.001 0.000 1.136 95 T HN 0.477 nan 8.240 nan 0.000 0.498 96 I N 3.266 123.802 120.570 -0.056 0.000 2.752 96 I HA 0.650 4.815 4.170 -0.009 0.000 0.295 96 I C -1.814 174.193 176.117 -0.182 0.000 1.219 96 I CA -1.254 59.977 61.300 -0.115 0.000 1.030 96 I CB 1.724 39.681 38.000 -0.072 0.000 1.259 96 I HN 0.719 nan 8.210 nan 0.000 0.423 97 I N 7.056 127.435 120.570 -0.319 0.000 2.608 97 I HA 0.494 4.659 4.170 -0.009 0.000 0.295 97 I C -1.136 174.751 176.117 -0.383 0.000 1.049 97 I CA -0.758 60.338 61.300 -0.339 0.000 1.063 97 I CB 2.062 39.829 38.000 -0.389 0.000 1.248 97 I HN 0.349 nan 8.210 nan 0.000 0.424 98 L N 5.735 126.707 121.223 -0.418 0.000 2.381 98 L HA 0.748 5.083 4.340 -0.009 0.000 0.268 98 L C -0.630 175.990 176.870 -0.417 0.000 0.997 98 L CA -0.751 53.675 54.840 -0.689 0.000 0.818 98 L CB 2.160 43.362 42.059 -1.429 0.000 1.310 98 L HN 0.705 nan 8.230 nan 0.000 0.416 99 R N 2.049 122.470 120.500 -0.131 0.000 2.716 99 R HA 0.713 5.047 4.340 -0.009 0.000 0.271 99 R C -1.785 174.607 176.300 0.154 0.000 1.028 99 R CA -0.945 55.192 56.100 0.062 0.000 0.883 99 R CB 1.785 32.084 30.300 -0.002 0.000 1.250 99 R HN 0.464 nan 8.270 nan 0.000 0.465 100 I N 2.634 123.193 120.570 -0.019 0.000 2.382 100 I HA 0.317 4.482 4.170 -0.009 0.000 0.286 100 I C -0.061 175.941 176.117 -0.192 0.000 1.002 100 I CA -1.053 60.079 61.300 -0.280 0.000 1.135 100 I CB 1.737 39.467 38.000 -0.450 0.000 1.288 100 I HN 0.422 nan 8.210 nan 0.000 0.448 101 M N 3.550 123.061 119.600 -0.148 0.000 2.336 101 M HA 0.366 4.840 4.480 -0.009 0.000 0.256 101 M C 0.017 176.295 176.300 -0.036 0.000 1.176 101 M CA -0.196 55.063 55.300 -0.067 0.000 0.948 101 M CB 0.646 33.229 32.600 -0.028 0.000 1.393 101 M HN 0.430 nan 8.290 nan 0.000 0.528 102 D N -0.349 120.054 120.400 0.005 0.000 2.440 102 D HA 0.179 4.813 4.640 -0.009 0.000 0.258 102 D C 0.783 177.118 176.300 0.058 0.000 1.092 102 D CA -0.264 53.769 54.000 0.055 0.000 1.016 102 D CB 1.429 42.249 40.800 0.033 0.000 1.141 102 D HN 0.307 nan 8.370 nan 0.000 0.552 103 Q N 0.439 120.276 119.800 0.062 0.000 1.967 103 Q HA -0.155 4.180 4.340 -0.009 0.000 0.210 103 Q C 0.962 176.961 176.000 -0.002 0.000 1.005 103 Q CA 1.401 57.208 55.803 0.007 0.000 0.862 103 Q CB -0.552 28.179 28.738 -0.012 0.000 0.939 103 Q HN 0.491 nan 8.270 nan 0.000 0.417 104 N N 1.726 120.426 118.700 0.001 0.000 2.523 104 N HA -0.065 4.669 4.740 -0.009 0.000 0.208 104 N C -0.097 175.412 175.510 -0.002 0.000 1.313 104 N CA 0.186 53.234 53.050 -0.004 0.000 0.853 104 N CB -0.054 38.432 38.487 -0.002 0.000 1.090 104 N HN 0.384 nan 8.380 nan 0.000 0.463 105 E N 0.573 120.774 120.200 0.000 0.000 2.604 105 E HA -0.263 4.081 4.350 -0.009 0.000 0.255 105 E C -0.676 175.922 176.600 -0.003 0.000 1.164 105 E CA 0.384 56.782 56.400 -0.003 0.000 0.737 105 E CB -0.836 28.858 29.700 -0.009 0.000 1.317 105 E HN 0.275 nan 8.360 nan 0.000 0.417 106 E N 1.466 121.667 120.200 0.002 0.000 1.858 106 E HA 0.094 4.438 4.350 -0.009 0.000 0.267 106 E C -0.057 176.544 176.600 0.002 0.000 1.215 106 E CA 0.264 56.666 56.400 0.004 0.000 0.952 106 E CB -0.153 29.552 29.700 0.009 0.000 1.058 106 E HN 0.367 nan 8.360 nan 0.000 0.407 107 N N 2.689 121.388 118.700 -0.003 0.000 6.681 107 N HA -0.213 4.522 4.740 -0.009 0.000 0.407 107 N C -0.854 174.648 175.510 -0.014 0.000 0.934 107 N CA 0.718 53.764 53.050 -0.007 0.000 1.206 107 N CB -0.468 38.017 38.487 -0.003 0.000 0.835 107 N HN 0.539 nan 8.380 nan 0.000 0.310 108 E N 0.819 121.006 120.200 -0.022 0.000 2.176 108 E HA 0.375 4.720 4.350 -0.009 0.000 0.267 108 E C 0.645 177.217 176.600 -0.046 0.000 0.893 108 E CA -0.485 55.895 56.400 -0.035 0.000 0.761 108 E CB 1.428 31.107 29.700 -0.034 0.000 1.133 108 E HN 0.343 nan 8.360 nan 0.000 0.409 109 L N 2.223 123.408 121.223 -0.063 0.000 2.162 109 L HA 0.113 4.448 4.340 -0.009 0.000 0.205 109 L C 0.349 177.178 176.870 -0.068 0.000 1.086 109 L CA 0.709 55.508 54.840 -0.068 0.000 0.778 109 L CB 0.189 42.173 42.059 -0.126 0.000 0.928 109 L HN 0.381 nan 8.230 nan 0.000 0.446 110 L N -0.485 120.692 121.223 -0.076 0.000 2.505 110 L HA 0.433 4.768 4.340 -0.009 0.000 0.266 110 L C -0.755 176.079 176.870 -0.059 0.000 0.954 110 L CA -0.271 54.529 54.840 -0.068 0.000 0.852 110 L CB 1.765 43.802 42.059 -0.035 0.000 1.282 110 L HN -0.065 nan 8.230 nan 0.000 0.403 111 R N 5.381 125.826 120.500 -0.092 0.000 2.561 111 R HA 0.757 5.092 4.340 -0.009 0.000 0.297 111 R C -1.728 174.493 176.300 -0.132 0.000 0.969 111 R CA -0.582 55.460 56.100 -0.098 0.000 0.879 111 R CB 1.342 31.589 30.300 -0.089 0.000 1.178 111 R HN 0.760 nan 8.270 nan 0.000 0.445 112 I N 3.851 124.330 120.570 -0.151 0.000 2.447 112 I HA 0.249 4.414 4.170 -0.009 0.000 0.287 112 I C -0.253 175.782 176.117 -0.137 0.000 1.023 112 I CA -0.648 60.564 61.300 -0.148 0.000 1.083 112 I CB 2.314 40.203 38.000 -0.184 0.000 1.245 112 I HN 0.679 nan 8.210 nan 0.000 0.434 113 T N 2.583 117.097 114.554 -0.068 0.000 2.885 113 T HA 0.617 4.962 4.350 -0.009 0.000 0.285 113 T C -0.743 173.974 174.700 0.028 0.000 1.019 113 T CA -0.804 61.264 62.100 -0.052 0.000 1.010 113 T CB 1.932 70.775 68.868 -0.042 0.000 1.022 113 T HN 0.548 nan 8.240 nan 0.000 0.466 114 Q N 2.704 122.510 119.800 0.011 0.000 2.294 114 Q HA 0.396 4.731 4.340 -0.009 0.000 0.264 114 Q C -0.574 175.457 176.000 0.051 0.000 0.992 114 Q CA -0.962 54.886 55.803 0.075 0.000 0.747 114 Q CB 1.780 30.530 28.738 0.020 0.000 1.262 114 Q HN 0.627 nan 8.270 nan 0.000 0.452 115 N N 0.350 119.097 118.700 0.079 0.000 2.593 115 N HA 0.194 4.929 4.740 -0.009 0.000 0.304 115 N C 1.242 176.790 175.510 0.063 0.000 1.296 115 N CA 0.015 53.096 53.050 0.051 0.000 0.950 115 N CB 0.478 38.988 38.487 0.038 0.000 1.127 115 N HN 0.556 nan 8.380 nan 0.000 0.587 116 T N -2.590 111.992 114.554 0.047 0.000 2.867 116 T HA -0.041 4.304 4.350 -0.009 0.000 0.268 116 T C 0.687 175.422 174.700 0.059 0.000 1.057 116 T CA 1.239 63.367 62.100 0.047 0.000 1.136 116 T CB 0.049 68.936 68.868 0.032 0.000 0.874 116 T HN 0.288 nan 8.240 nan 0.000 0.466 117 D N 0.863 121.297 120.400 0.058 0.000 2.498 117 D HA 0.203 4.838 4.640 -0.009 0.000 0.223 117 D C 0.679 177.015 176.300 0.060 0.000 1.125 117 D CA 0.560 54.593 54.000 0.055 0.000 0.835 117 D CB 1.311 42.126 40.800 0.025 0.000 1.086 117 D HN 0.646 nan 8.370 nan 0.000 0.510 118 T N -1.974 112.621 114.554 0.069 0.000 2.838 118 T HA 0.718 5.063 4.350 -0.009 0.000 0.292 118 T C -1.018 173.777 174.700 0.159 0.000 1.113 118 T CA -0.912 61.188 62.100 0.001 0.000 1.008 118 T CB 1.900 70.724 68.868 -0.073 0.000 1.259 118 T HN -0.028 nan 8.240 nan 0.000 0.520 119 F N -0.862 119.120 119.950 0.052 0.000 2.650 119 F HA 0.811 5.333 4.527 -0.009 0.000 0.310 119 F C -0.618 175.261 175.800 0.132 0.000 1.112 119 F CA -0.946 57.093 58.000 0.066 0.000 0.986 119 F CB 1.250 40.293 39.000 0.072 0.000 1.285 119 F HN 0.935 nan 8.300 nan 0.000 0.440 120 S N 1.032 116.867 115.700 0.225 0.000 2.704 120 S HA 0.848 5.313 4.470 -0.009 0.000 0.296 120 S C -1.494 173.017 174.600 -0.148 0.000 1.138 120 S CA -0.921 57.308 58.200 0.048 0.000 0.875 120 S CB 1.793 64.966 63.200 -0.045 0.000 1.151 120 S HN 1.386 nan 8.310 nan 0.000 0.500 121 C N 0.606 119.589 119.300 -0.528 0.000 2.701 121 C HA 0.681 5.135 4.460 -0.009 0.000 0.336 121 C C -1.324 173.412 174.990 -0.424 0.000 1.123 121 C CA -0.142 58.545 59.018 -0.551 0.000 1.326 121 C CB 0.592 27.787 27.740 -0.909 0.000 1.833 121 C HN 1.017 nan 8.230 nan 0.000 0.473 122 E N 2.883 122.928 120.200 -0.258 0.000 2.227 122 E HA 0.650 4.994 4.350 -0.009 0.000 0.268 122 E C -1.280 175.218 176.600 -0.169 0.000 0.907 122 E CA -0.651 55.642 56.400 -0.179 0.000 0.786 122 E CB 2.299 31.911 29.700 -0.147 0.000 1.191 122 E HN 0.480 nan 8.360 nan 0.000 0.411 123 V N 4.604 124.434 119.914 -0.140 0.000 2.380 123 V HA 0.115 4.229 4.120 -0.009 0.000 0.286 123 V C 0.057 176.044 176.094 -0.178 0.000 1.015 123 V CA -0.588 61.622 62.300 -0.150 0.000 0.834 123 V CB 1.162 32.846 31.823 -0.232 0.000 1.009 123 V HN 0.781 nan 8.190 nan 0.000 0.428 124 M N 3.019 122.550 119.600 -0.114 0.000 2.872 124 M HA -0.195 4.280 4.480 -0.009 0.000 0.200 124 M C 1.175 177.352 176.300 -0.206 0.000 0.582 124 M CA 1.279 56.516 55.300 -0.106 0.000 0.706 124 M CB -2.187 30.404 32.600 -0.015 0.000 2.560 124 M HN 1.462 nan 8.290 nan 0.000 0.476 125 G N -0.729 107.953 108.800 -0.196 0.000 2.179 125 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.220 125 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.220 125 G C 0.043 174.801 174.900 -0.237 0.000 0.990 125 G CA 0.180 45.172 45.100 -0.181 0.000 0.646 125 G HN 0.530 nan 8.290 nan 0.000 0.517 126 N N 0.662 119.156 118.700 -0.344 0.000 2.455 126 N HA 0.436 5.171 4.740 -0.009 0.000 0.280 126 N C -0.185 175.218 175.510 -0.179 0.000 1.055 126 N CA -0.433 52.411 53.050 -0.343 0.000 0.961 126 N CB 2.137 40.240 38.487 -0.640 0.000 1.121 126 N HN 0.308 nan 8.380 nan 0.000 0.476 127 L N 3.147 124.266 121.223 -0.175 0.000 2.433 127 L HA 0.086 4.421 4.340 -0.009 0.000 0.275 127 L C 0.113 176.881 176.870 -0.169 0.000 1.128 127 L CA 0.396 55.147 54.840 -0.149 0.000 0.875 127 L CB -0.202 41.781 42.059 -0.127 0.000 1.171 127 L HN 0.493 nan 8.230 nan 0.000 0.463 128 Y N 5.876 126.007 120.300 -0.282 0.000 2.509 128 Y HA 0.286 4.830 4.550 -0.009 0.000 0.270 128 Y C 0.014 175.872 175.900 -0.069 0.000 1.103 128 Y CA 0.540 58.510 58.100 -0.217 0.000 1.278 128 Y CB 0.388 38.660 38.460 -0.314 0.000 1.087 128 Y HN 0.654 nan 8.280 nan 0.000 0.542 129 F N -1.951 117.999 119.950 0.000 0.000 2.740 129 F HA 0.432 4.954 4.527 -0.008 0.000 0.312 129 F C -2.381 173.367 175.800 -0.088 0.000 1.121 129 F CA -1.663 56.305 58.000 -0.053 0.000 0.977 129 F CB 0.803 39.780 39.000 -0.039 0.000 1.265 129 F HN -0.377 nan 8.300 nan 0.000 0.443 130 L N 4.865 126.220 121.223 0.221 0.000 2.406 130 L HA 0.586 4.921 4.340 -0.009 0.000 0.270 130 L C -1.472 175.326 176.870 -0.120 0.000 0.982 130 L CA -0.624 54.241 54.840 0.041 0.000 0.843 130 L CB 1.566 43.607 42.059 -0.030 0.000 1.225 130 L HN 0.717 nan 8.230 nan 0.000 0.412 131 M N 3.843 123.196 119.600 -0.411 0.000 2.598 131 M HA 0.449 4.923 4.480 -0.009 0.000 0.317 131 M C -0.693 175.244 176.300 -0.605 0.000 1.201 131 M CA -0.548 54.382 55.300 -0.617 0.000 0.971 131 M CB 1.726 33.737 32.600 -0.982 0.000 1.657 131 M HN 0.428 nan 8.290 nan 0.000 0.470 132 K N 2.214 122.407 120.400 -0.345 0.000 2.535 132 K HA 0.335 4.650 4.320 -0.009 0.000 0.253 132 K C -1.309 175.244 176.600 -0.078 0.000 0.953 132 K CA -0.512 55.663 56.287 -0.186 0.000 0.863 132 K CB 1.180 33.616 32.500 -0.107 0.000 1.111 132 K HN 0.691 nan 8.250 nan 0.000 0.431 133 D N 2.949 123.370 120.400 0.035 0.000 2.569 133 D HA 0.287 4.922 4.640 -0.009 0.000 0.266 133 D C -0.571 175.773 176.300 0.072 0.000 1.164 133 D CA -0.751 53.313 54.000 0.106 0.000 1.071 133 D CB 0.888 41.842 40.800 0.257 0.000 1.183 133 D HN 0.472 nan 8.370 nan 0.000 0.613 134 R N 0.274 120.812 120.500 0.063 0.000 2.664 134 R HA 0.315 4.650 4.340 -0.009 0.000 0.281 134 R C -2.096 174.231 176.300 0.045 0.000 1.383 134 R CA -1.402 54.724 56.100 0.044 0.000 1.563 134 R CB 1.136 31.452 30.300 0.028 0.000 1.131 134 R HN 0.336 nan 8.270 nan 0.000 0.599 135 P HA 0.039 nan 4.420 nan 0.000 0.269 135 P C -0.951 176.372 177.300 0.039 0.000 1.263 135 P CA 0.313 63.442 63.100 0.048 0.000 0.813 135 P CB 0.820 32.554 31.700 0.057 0.000 0.868 136 D N 3.591 124.012 120.400 0.035 0.000 2.333 136 D HA 0.048 4.683 4.640 -0.009 0.000 0.225 136 D C 0.945 177.266 176.300 0.035 0.000 1.345 136 D CA -0.521 53.501 54.000 0.035 0.000 0.971 136 D CB 0.471 41.291 40.800 0.033 0.000 1.451 136 D HN 0.278 nan 8.370 nan 0.000 0.561 137 I N 0.245 120.839 120.570 0.039 0.000 3.176 137 I HA 0.154 4.318 4.170 -0.009 0.000 0.275 137 I C 0.082 176.229 176.117 0.049 0.000 1.298 137 I CA 0.538 61.862 61.300 0.040 0.000 1.445 137 I CB 0.016 38.042 38.000 0.044 0.000 1.075 137 I HN 0.242 nan 8.210 nan 0.000 0.482 138 L N 1.408 122.670 121.223 0.065 0.000 2.959 138 L HA 0.314 4.649 4.340 -0.009 0.000 0.236 138 L C 1.245 178.150 176.870 0.057 0.000 1.296 138 L CA -0.353 54.553 54.840 0.109 0.000 1.047 138 L CB 0.289 42.454 42.059 0.176 0.000 1.395 138 L HN -0.010 nan 8.230 nan 0.000 0.492 139 K N 0.984 121.386 120.400 0.003 0.000 2.057 139 K HA -0.127 4.188 4.320 -0.009 0.000 0.207 139 K C 2.130 178.690 176.600 -0.066 0.000 1.049 139 K CA 1.685 57.961 56.287 -0.018 0.000 0.931 139 K CB -0.030 32.458 32.500 -0.020 0.000 0.714 139 K HN 0.453 nan 8.250 nan 0.000 0.440 140 S N 0.000 115.599 115.700 -0.168 0.000 2.595 140 S HA -0.061 4.403 4.470 -0.009 0.000 0.235 140 S C -0.007 174.359 174.600 -0.390 0.000 0.974 140 S CA 0.168 58.199 58.200 -0.282 0.000 0.942 140 S CB -0.498 62.483 63.200 -0.365 0.000 0.766 140 S HN 0.154 nan 8.310 nan 0.000 0.536 141 H N 1.781 120.856 119.070 0.007 0.000 2.708 141 H HA 0.326 4.877 4.556 -0.009 0.000 0.320 141 H C -1.878 173.454 175.328 0.007 0.000 0.991 141 H CA -2.031 54.021 56.048 0.007 0.000 1.243 141 H CB 1.685 31.452 29.762 0.008 0.000 1.446 141 H HN 0.187 nan 8.280 nan 0.000 0.502 142 P HA -0.131 nan 4.420 nan 0.000 0.213 142 P C 0.740 178.076 177.300 0.059 0.000 1.170 142 P CA 0.950 64.088 63.100 0.064 0.000 0.893 142 P CB 0.629 32.357 31.700 0.047 0.000 0.784 143 Q N -0.204 119.631 119.800 0.058 0.000 2.292 143 Q HA 0.254 4.589 4.340 -0.009 0.000 0.247 143 Q C 0.113 176.132 176.000 0.032 0.000 0.911 143 Q CA 0.250 56.074 55.803 0.036 0.000 0.948 143 Q CB -0.432 28.321 28.738 0.025 0.000 1.093 143 Q HN 0.235 nan 8.270 nan 0.000 0.428 144 M N -0.642 118.988 119.600 0.050 0.000 2.325 144 M HA 0.258 4.732 4.480 -0.009 0.000 0.285 144 M C -1.598 174.734 176.300 0.053 0.000 1.119 144 M CA 0.021 55.344 55.300 0.039 0.000 0.959 144 M CB 2.261 34.872 32.600 0.019 0.000 1.737 144 M HN -0.165 nan 8.290 nan 0.000 0.486 145 T N 2.984 117.559 114.554 0.036 0.000 2.887 145 T HA 1.024 5.369 4.350 -0.009 0.000 0.288 145 T C -1.396 173.323 174.700 0.032 0.000 1.021 145 T CA -0.512 61.610 62.100 0.037 0.000 1.000 145 T CB 1.770 70.655 68.868 0.028 0.000 1.034 145 T HN 0.925 nan 8.240 nan 0.000 0.467 146 A N 3.067 125.909 122.820 0.036 0.000 2.512 146 A HA 0.702 5.017 4.320 -0.009 0.000 0.294 146 A C -0.652 176.952 177.584 0.034 0.000 1.054 146 A CA -0.920 51.136 52.037 0.032 0.000 0.756 146 A CB 0.926 19.947 19.000 0.035 0.000 1.293 146 A HN 0.932 nan 8.150 nan 0.000 0.395 147 M N 1.281 120.900 119.600 0.031 0.000 2.796 147 M HA 0.910 5.385 4.480 -0.009 0.000 0.303 147 M C -1.294 175.026 176.300 0.034 0.000 1.240 147 M CA -0.703 54.617 55.300 0.034 0.000 0.831 147 M CB 1.714 34.334 32.600 0.034 0.000 1.750 147 M HN 0.388 nan 8.290 nan 0.000 0.484 148 I N 1.353 121.945 120.570 0.037 0.000 2.468 148 I HA 0.416 4.581 4.170 -0.009 0.000 0.285 148 I C -0.752 175.389 176.117 0.040 0.000 1.039 148 I CA -0.710 60.614 61.300 0.040 0.000 1.074 148 I CB 1.983 40.012 38.000 0.047 0.000 1.228 148 I HN 0.758 nan 8.210 nan 0.000 0.436 149 K N 6.180 126.603 120.400 0.038 0.000 2.098 149 K HA 0.679 4.994 4.320 -0.009 0.000 0.244 149 K C -0.336 176.289 176.600 0.042 0.000 1.014 149 K CA -0.724 55.585 56.287 0.037 0.000 0.917 149 K CB 1.259 33.779 32.500 0.034 0.000 1.072 149 K HN 0.618 nan 8.250 nan 0.000 0.477 150 R N 0.007 120.531 120.500 0.041 0.000 2.663 150 R HA 0.407 4.742 4.340 -0.009 0.000 0.267 150 R C -1.489 174.842 176.300 0.052 0.000 1.038 150 R CA -1.180 54.949 56.100 0.049 0.000 0.886 150 R CB 1.422 31.754 30.300 0.054 0.000 1.249 150 R HN 0.761 nan 8.270 nan 0.000 0.463 151 R N 0.966 121.506 120.500 0.067 0.000 2.744 151 R HA 0.317 4.652 4.340 -0.009 0.000 0.279 151 R C -1.332 175.045 176.300 0.128 0.000 0.977 151 R CA -1.039 55.119 56.100 0.097 0.000 0.906 151 R CB 1.182 31.540 30.300 0.096 0.000 1.197 151 R HN 0.644 nan 8.270 nan 0.000 0.463 152 Y N 1.573 121.903 120.300 0.051 0.000 2.810 152 Y HA 0.017 4.562 4.550 -0.008 0.000 0.332 152 Y C -0.345 175.599 175.900 0.073 0.000 1.243 152 Y CA 1.151 59.293 58.100 0.070 0.000 1.537 152 Y CB 0.762 39.291 38.460 0.115 0.000 1.265 152 Y HN 0.680 nan 8.280 nan 0.000 0.572 153 S N 5.414 120.718 115.700 -0.661 0.000 2.733 153 S HA 0.181 4.646 4.470 -0.009 0.000 0.307 153 S C 0.525 174.645 174.600 -0.799 0.000 1.127 153 S CA -0.321 57.579 58.200 -0.501 0.000 1.097 153 S CB 0.301 63.355 63.200 -0.244 0.000 1.003 153 S HN 0.878 nan 8.310 nan 0.000 0.477 154 E N 4.904 124.746 120.200 -0.597 0.000 2.418 154 E HA -0.068 4.277 4.350 -0.009 0.000 0.197 154 E C 1.019 177.497 176.600 -0.205 0.000 1.026 154 E CA 0.540 56.752 56.400 -0.312 0.000 0.862 154 E CB -0.048 29.723 29.700 0.118 0.000 0.799 154 E HN 0.601 nan 8.360 nan 0.000 0.518 155 I N 1.733 122.134 120.570 -0.281 0.000 2.493 155 I HA -0.148 4.016 4.170 -0.009 0.000 0.254 155 I C 2.267 178.218 176.117 -0.278 0.000 1.160 155 I CA 0.926 62.021 61.300 -0.342 0.000 1.445 155 I CB -0.224 37.421 38.000 -0.593 0.000 1.086 155 I HN 0.275 nan 8.210 nan 0.000 0.433 156 V N -2.748 116.996 119.914 -0.283 0.000 3.605 156 V HA 0.275 4.390 4.120 -0.009 0.000 0.284 156 V C 0.629 176.576 176.094 -0.244 0.000 1.386 156 V CA 0.098 62.238 62.300 -0.265 0.000 1.053 156 V CB -0.200 31.470 31.823 -0.256 0.000 0.857 156 V HN 0.311 nan 8.190 nan 0.000 0.436 157 D N 0.187 120.431 120.400 -0.260 0.000 2.737 157 D HA -0.269 4.366 4.640 -0.009 0.000 0.238 157 D C -0.786 175.335 176.300 -0.297 0.000 1.157 157 D CA 1.171 55.078 54.000 -0.156 0.000 0.694 157 D CB -1.526 39.280 40.800 0.011 0.000 1.021 157 D HN 0.815 nan 8.370 nan 0.000 0.420 158 Y N -1.281 118.655 120.300 -0.607 0.000 2.687 158 Y HA 0.384 4.929 4.550 -0.009 0.000 0.338 158 Y C -2.473 173.254 175.900 -0.289 0.000 1.189 158 Y CA -1.317 56.385 58.100 -0.663 0.000 1.097 158 Y CB 1.362 39.490 38.460 -0.555 0.000 1.342 158 Y HN -0.116 nan 8.280 nan 0.000 0.461 159 P HA 0.290 nan 4.420 nan 0.000 0.279 159 P C -1.473 175.879 177.300 0.087 0.000 1.239 159 P CA -0.015 63.076 63.100 -0.016 0.000 0.789 159 P CB 1.287 32.980 31.700 -0.011 0.000 0.933 160 L N 0.971 122.229 121.223 0.060 0.000 2.371 160 L HA 0.682 5.017 4.340 -0.009 0.000 0.262 160 L C -3.053 173.862 176.870 0.074 0.000 1.006 160 L CA -3.434 51.457 54.840 0.085 0.000 0.818 160 L CB 0.180 42.262 42.059 0.039 0.000 1.354 160 L HN 0.081 nan 8.230 nan 0.000 0.415 161 P HA 0.009 nan 4.420 nan 0.000 0.247 161 P C 0.826 178.164 177.300 0.062 0.000 1.147 161 P CA 0.761 63.905 63.100 0.073 0.000 0.964 161 P CB 0.178 31.927 31.700 0.081 0.000 0.944 162 S N 1.933 117.667 115.700 0.056 0.000 2.371 162 S HA 0.024 4.489 4.470 -0.009 0.000 0.221 162 S C 0.807 175.435 174.600 0.045 0.000 1.036 162 S CA 0.941 59.172 58.200 0.051 0.000 0.965 162 S CB -0.508 62.723 63.200 0.051 0.000 0.845 162 S HN 0.459 nan 8.310 nan 0.000 0.475 163 T N -0.113 114.466 114.554 0.041 0.000 2.912 163 T HA 0.614 4.959 4.350 -0.009 0.000 0.299 163 T C -0.955 173.764 174.700 0.031 0.000 1.052 163 T CA -0.932 61.188 62.100 0.034 0.000 0.996 163 T CB 1.716 70.601 68.868 0.029 0.000 1.070 163 T HN 0.255 nan 8.240 nan 0.000 0.465 164 L N 2.703 123.940 121.223 0.024 0.000 2.275 164 L HA 0.598 4.933 4.340 -0.009 0.000 0.288 164 L C -0.937 175.942 176.870 0.014 0.000 1.046 164 L CA -0.470 54.382 54.840 0.020 0.000 0.805 164 L CB 0.193 42.259 42.059 0.013 0.000 1.193 164 L HN 0.969 nan 8.230 nan 0.000 0.426 165 C N 6.627 125.938 119.300 0.018 0.000 2.264 165 C HA 0.566 5.021 4.460 -0.009 0.000 0.324 165 C C 0.396 175.394 174.990 0.013 0.000 1.267 165 C CA -0.767 58.260 59.018 0.015 0.000 1.618 165 C CB 0.627 28.378 27.740 0.019 0.000 2.278 165 C HN 0.713 nan 8.230 nan 0.000 0.499 166 L N 3.585 124.812 121.223 0.006 0.000 2.330 166 L HA 0.586 4.921 4.340 -0.009 0.000 0.271 166 L C 0.101 176.975 176.870 0.006 0.000 1.013 166 L CA -0.232 54.611 54.840 0.004 0.000 0.816 166 L CB 1.233 43.289 42.059 -0.006 0.000 1.287 166 L HN 0.611 nan 8.230 nan 0.000 0.435 167 N N 2.595 121.299 118.700 0.007 0.000 2.707 167 N HA 0.277 5.012 4.740 -0.009 0.000 0.249 167 N C -2.776 172.737 175.510 0.005 0.000 1.299 167 N CA -1.162 51.893 53.050 0.007 0.000 0.769 167 N CB 1.682 40.176 38.487 0.012 0.000 1.236 167 N HN 0.277 nan 8.380 nan 0.000 0.524 168 P HA 0.173 nan 4.420 nan 0.000 0.274 168 P C -0.686 176.614 177.300 0.001 0.000 1.260 168 P CA -0.392 62.706 63.100 -0.004 0.000 0.793 168 P CB 0.994 32.690 31.700 -0.007 0.000 1.048 169 A N 0.029 122.849 122.820 -0.000 0.000 2.969 169 A HA 0.585 4.900 4.320 -0.009 0.000 0.328 169 A C 0.848 178.433 177.584 0.002 0.000 1.355 169 A CA 0.214 52.253 52.037 0.003 0.000 1.018 169 A CB -1.146 17.857 19.000 0.004 0.000 1.159 169 A HN 0.750 nan 8.150 nan 0.000 0.505 170 G N -0.727 108.075 108.800 0.003 0.000 3.288 170 G HA2 0.451 4.405 3.960 -0.009 0.000 0.219 170 G HA3 0.451 4.405 3.960 -0.009 0.000 0.219 170 G C 0.035 174.938 174.900 0.005 0.000 0.944 170 G CA 0.186 45.289 45.100 0.004 0.000 0.854 170 G HN 1.806 nan 8.290 nan 0.000 0.632 171 A N 0.552 123.375 122.820 0.005 0.000 2.539 171 A HA 0.931 5.245 4.320 -0.009 0.000 0.296 171 A C -2.617 174.971 177.584 0.006 0.000 1.073 171 A CA -1.151 50.890 52.037 0.006 0.000 0.700 171 A CB 1.828 20.832 19.000 0.007 0.000 1.296 171 A HN 0.151 nan 8.150 nan 0.000 0.405 172 P HA 0.134 nan 4.420 nan 0.000 0.271 172 P C -0.031 177.273 177.300 0.006 0.000 1.238 172 P CA -0.149 62.955 63.100 0.007 0.000 0.794 172 P CB 0.563 32.268 31.700 0.008 0.000 0.959 173 I N 0.530 121.104 120.570 0.007 0.000 2.618 173 I HA 0.004 4.169 4.170 -0.009 0.000 0.284 173 I C -0.431 175.690 176.117 0.006 0.000 1.146 173 I CA -0.352 60.952 61.300 0.007 0.000 1.425 173 I CB 0.104 38.109 38.000 0.008 0.000 1.383 173 I HN 0.068 nan 8.210 nan 0.000 0.562 174 L N 7.036 128.261 121.223 0.003 0.000 2.307 174 L HA 0.304 4.639 4.340 -0.009 0.000 0.282 174 L C 0.306 177.177 176.870 0.002 0.000 1.051 174 L CA 0.392 55.232 54.840 0.001 0.000 0.804 174 L CB 1.511 43.565 42.059 -0.008 0.000 1.197 174 L HN 0.507 nan 8.230 nan 0.000 0.431 175 S N 1.831 117.534 115.700 0.004 0.000 2.256 175 S HA 0.165 4.630 4.470 -0.009 0.000 0.210 175 S C -0.259 174.344 174.600 0.005 0.000 1.329 175 S CA -0.398 57.807 58.200 0.007 0.000 1.267 175 S CB 0.597 63.805 63.200 0.012 0.000 1.086 175 S HN 0.386 nan 8.310 nan 0.000 0.468 176 V N 5.283 125.195 119.914 -0.004 0.000 2.400 176 V HA 0.241 4.356 4.120 -0.009 0.000 0.263 176 V C -2.166 173.929 176.094 0.003 0.000 1.026 176 V CA -1.853 60.442 62.300 -0.009 0.000 1.077 176 V CB 0.251 32.053 31.823 -0.034 0.000 1.054 176 V HN 0.305 nan 8.190 nan 0.000 0.477 177 P HA 0.113 nan 4.420 nan 0.000 0.270 177 P C -0.176 177.139 177.300 0.026 0.000 1.223 177 P CA 0.045 63.157 63.100 0.021 0.000 0.785 177 P CB 0.959 32.672 31.700 0.022 0.000 0.923 178 L N 0.899 122.144 121.223 0.037 0.000 3.366 178 L HA 0.151 4.485 4.340 -0.009 0.000 0.304 178 L C 0.997 177.903 176.870 0.060 0.000 1.292 178 L CA -0.146 54.725 54.840 0.051 0.000 1.012 178 L CB 0.095 42.187 42.059 0.054 0.000 1.414 178 L HN 0.246 nan 8.230 nan 0.000 0.603 179 D N -1.271 119.157 120.400 0.047 0.000 2.371 179 D HA -0.139 4.495 4.640 -0.009 0.000 0.221 179 D C 1.271 177.597 176.300 0.042 0.000 0.986 179 D CA 0.524 54.551 54.000 0.046 0.000 0.899 179 D CB -0.119 40.702 40.800 0.035 0.000 0.902 179 D HN 0.188 nan 8.370 nan 0.000 0.530 180 N N 0.584 119.309 118.700 0.042 0.000 2.381 180 N HA -0.031 4.704 4.740 -0.009 0.000 0.182 180 N C 1.899 177.442 175.510 0.054 0.000 1.025 180 N CA 0.409 53.464 53.050 0.008 0.000 0.888 180 N CB 0.170 38.666 38.487 0.014 0.000 0.965 180 N HN 0.357 nan 8.380 nan 0.000 0.438 181 I N 1.468 122.140 120.570 0.170 0.000 2.226 181 I HA -0.231 3.933 4.170 -0.009 0.000 0.245 181 I C 2.482 178.715 176.117 0.193 0.000 1.100 181 I CA 1.062 62.537 61.300 0.293 0.000 1.374 181 I CB -0.255 37.852 38.000 0.178 0.000 1.057 181 I HN 0.170 nan 8.210 nan 0.000 0.413 182 E N 1.309 121.568 120.200 0.099 0.000 2.209 182 E HA -0.199 4.145 4.350 -0.009 0.000 0.196 182 E C 2.228 178.880 176.600 0.087 0.000 0.993 182 E CA 1.242 57.680 56.400 0.063 0.000 0.819 182 E CB -0.148 29.603 29.700 0.085 0.000 0.745 182 E HN 0.531 nan 8.360 nan 0.000 0.477 183 G N 0.015 108.845 108.800 0.050 0.000 2.421 183 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.216 183 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.216 183 G C 1.006 175.848 174.900 -0.096 0.000 1.171 183 G CA 0.937 46.023 45.100 -0.024 0.000 0.775 183 G HN 0.326 nan 8.290 nan 0.000 0.543 184 Y N 0.167 120.415 120.300 -0.086 0.000 2.365 184 Y HA -0.081 4.464 4.550 -0.009 0.000 0.287 184 Y C 2.520 178.237 175.900 -0.306 0.000 1.162 184 Y CA 0.749 58.737 58.100 -0.187 0.000 1.260 184 Y CB -0.158 38.178 38.460 -0.207 0.000 0.976 184 Y HN 0.110 nan 8.280 nan 0.000 0.548 185 L N -2.962 118.177 121.223 -0.141 0.000 2.249 185 L HA -0.082 4.252 4.340 -0.009 0.000 0.207 185 L C 1.713 178.417 176.870 -0.277 0.000 1.090 185 L CA 1.079 55.737 54.840 -0.304 0.000 0.802 185 L CB -0.902 40.970 42.059 -0.311 0.000 0.947 185 L HN 0.085 nan 8.230 nan 0.000 0.453 186 Y N -0.670 119.531 120.300 -0.166 0.000 2.337 186 Y HA -0.142 4.402 4.550 -0.010 0.000 0.293 186 Y C 2.820 178.623 175.900 -0.162 0.000 1.123 186 Y CA 1.581 59.591 58.100 -0.149 0.000 1.201 186 Y CB -0.450 37.936 38.460 -0.123 0.000 1.011 186 Y HN 0.118 nan 8.280 nan 0.000 0.545 187 T N -0.859 113.684 114.554 -0.018 0.000 2.951 187 T HA -0.107 4.238 4.350 -0.009 0.000 0.268 187 T C 1.638 176.271 174.700 -0.112 0.000 1.073 187 T CA 1.252 63.309 62.100 -0.072 0.000 1.134 187 T CB -0.035 68.771 68.868 -0.104 0.000 0.884 187 T HN 0.255 nan 8.240 nan 0.000 0.479 188 E N 0.548 120.644 120.200 -0.174 0.000 2.442 188 E HA 0.112 4.457 4.350 -0.009 0.000 0.195 188 E C 2.089 178.553 176.600 -0.228 0.000 1.030 188 E CA -0.054 56.214 56.400 -0.220 0.000 0.869 188 E CB -0.042 29.427 29.700 -0.385 0.000 0.857 188 E HN 0.489 nan 8.360 nan 0.000 0.505 189 L N 1.612 122.703 121.223 -0.220 0.000 1.994 189 L HA -0.104 4.231 4.340 -0.009 0.000 0.208 189 L C 1.099 177.730 176.870 -0.398 0.000 1.071 189 L CA 1.236 55.912 54.840 -0.274 0.000 0.745 189 L CB 0.141 42.117 42.059 -0.138 0.000 0.892 189 L HN 0.008 nan 8.230 nan 0.000 0.431 190 R N 0.522 120.885 120.500 -0.227 0.000 2.278 190 R HA 0.422 4.757 4.340 -0.009 0.000 0.322 190 R C -0.759 175.465 176.300 -0.127 0.000 1.058 190 R CA -0.358 55.626 56.100 -0.194 0.000 0.991 190 R CB 1.630 31.870 30.300 -0.100 0.000 1.140 190 R HN 0.160 nan 8.270 nan 0.000 0.518 191 K N 1.004 121.333 120.400 -0.119 0.000 2.025 191 K HA 0.169 4.483 4.320 -0.009 0.000 0.277 191 K C 0.101 176.706 176.600 0.009 0.000 0.566 191 K CA 0.173 56.433 56.287 -0.045 0.000 0.450 191 K CB -0.476 31.992 32.500 -0.053 0.000 1.549 191 K HN 0.341 nan 8.250 nan 0.000 0.497 192 G N 1.076 109.900 108.800 0.040 0.000 3.318 192 G HA2 0.064 4.019 3.960 -0.009 0.000 0.230 192 G HA3 0.064 4.019 3.960 -0.009 0.000 0.230 192 G C -0.518 174.473 174.900 0.152 0.000 1.317 192 G CA 0.832 45.988 45.100 0.094 0.000 1.197 192 G HN 0.591 nan 8.290 nan 0.000 0.514 193 H N -0.292 118.793 119.070 0.024 0.000 2.814 193 H HA -0.190 4.361 4.556 -0.010 0.000 0.281 193 H C 1.697 177.048 175.328 0.039 0.000 0.789 193 H CA 0.795 56.853 56.048 0.017 0.000 0.895 193 H CB -0.505 29.268 29.762 0.019 0.000 1.522 193 H HN 0.454 nan 8.280 nan 0.000 0.294 194 L N 2.932 124.210 121.223 0.091 0.000 2.198 194 L HA -0.307 4.028 4.340 -0.009 0.000 0.218 194 L C 1.760 178.809 176.870 0.299 0.000 1.084 194 L CA 2.376 57.286 54.840 0.117 0.000 0.779 194 L CB -0.198 41.811 42.059 -0.082 0.000 0.890 194 L HN 0.484 nan 8.230 nan 0.000 0.439 195 D N 0.568 121.125 120.400 0.262 0.000 2.254 195 D HA -0.206 4.429 4.640 -0.009 0.000 0.201 195 D C 2.035 178.434 176.300 0.166 0.000 0.998 195 D CA 1.722 55.822 54.000 0.166 0.000 0.885 195 D CB -0.219 40.620 40.800 0.066 0.000 0.915 195 D HN 0.732 nan 8.370 nan 0.000 0.460 196 G N 0.538 109.463 108.800 0.210 0.000 2.408 196 G HA2 -0.191 3.763 3.960 -0.009 0.000 0.213 196 G HA3 -0.191 3.763 3.960 -0.009 0.000 0.213 196 G C 1.439 176.488 174.900 0.248 0.000 1.177 196 G CA 0.400 45.612 45.100 0.187 0.000 0.802 196 G HN 0.341 nan 8.290 nan 0.000 0.533 197 W N 2.345 123.722 121.300 0.128 0.000 2.364 197 W HA -0.023 4.632 4.660 -0.009 0.000 0.281 197 W C 1.578 178.232 176.519 0.224 0.000 1.219 197 W CA 1.269 58.744 57.345 0.215 0.000 1.220 197 W CB -0.423 29.118 29.460 0.135 0.000 1.127 197 W HN 0.205 nan 8.180 nan 0.000 0.556 198 K N 0.771 121.129 120.400 -0.070 0.000 2.147 198 K HA -0.095 4.220 4.320 -0.009 0.000 0.205 198 K C 2.522 179.124 176.600 0.002 0.000 1.049 198 K CA 1.804 58.005 56.287 -0.145 0.000 0.936 198 K CB -0.466 32.040 32.500 0.010 0.000 0.722 198 K HN 0.152 nan 8.250 nan 0.000 0.446 199 A N 0.983 123.805 122.820 0.003 0.000 1.968 199 A HA -0.184 4.131 4.320 -0.009 0.000 0.217 199 A C 2.113 179.649 177.584 -0.079 0.000 1.169 199 A CA 1.251 53.282 52.037 -0.010 0.000 0.638 199 A CB -0.255 18.752 19.000 0.010 0.000 0.812 199 A HN 0.196 nan 8.150 nan 0.000 0.446 200 Q N 0.106 119.837 119.800 -0.114 0.000 1.969 200 Q HA -0.131 4.204 4.340 -0.009 0.000 0.198 200 Q C 1.976 177.823 176.000 -0.256 0.000 0.978 200 Q CA 2.108 57.795 55.803 -0.194 0.000 0.830 200 Q CB -0.461 28.118 28.738 -0.265 0.000 0.896 200 Q HN 0.514 nan 8.270 nan 0.000 0.431 201 E N 0.619 120.608 120.200 -0.351 0.000 2.114 201 E HA -0.250 4.094 4.350 -0.009 0.000 0.199 201 E C 1.809 178.253 176.600 -0.260 0.000 1.008 201 E CA 1.905 58.100 56.400 -0.342 0.000 0.810 201 E CB -0.251 28.973 29.700 -0.794 0.000 0.739 201 E HN 0.367 nan 8.360 nan 0.000 0.456 202 K N -0.670 119.466 120.400 -0.441 0.000 2.032 202 K HA -0.181 4.134 4.320 -0.009 0.000 0.209 202 K C 1.986 178.463 176.600 -0.206 0.000 1.048 202 K CA 1.533 57.457 56.287 -0.606 0.000 0.927 202 K CB -0.290 31.881 32.500 -0.550 0.000 0.712 202 K HN 0.195 nan 8.250 nan 0.000 0.441 203 A N 0.290 123.023 122.820 -0.145 0.000 1.854 203 A HA -0.080 4.235 4.320 -0.009 0.000 0.214 203 A C 2.210 179.764 177.584 -0.051 0.000 1.192 203 A CA 1.905 53.890 52.037 -0.086 0.000 0.611 203 A CB -1.028 17.926 19.000 -0.077 0.000 0.832 203 A HN 0.410 nan 8.150 nan 0.000 0.442 204 T N -1.185 113.332 114.554 -0.061 0.000 2.607 204 T HA -0.233 4.111 4.350 -0.009 0.000 0.267 204 T C 1.806 176.504 174.700 -0.003 0.000 1.049 204 T CA 2.015 64.091 62.100 -0.040 0.000 1.162 204 T CB -0.554 68.271 68.868 -0.070 0.000 0.863 204 T HN 0.486 nan 8.240 nan 0.000 0.424 205 Y N 1.484 121.730 120.300 -0.090 0.000 2.070 205 Y HA -0.136 4.409 4.550 -0.008 0.000 0.280 205 Y C 2.237 178.019 175.900 -0.198 0.000 1.148 205 Y CA 1.347 59.379 58.100 -0.113 0.000 1.125 205 Y CB -0.548 37.893 38.460 -0.032 0.000 0.975 205 Y HN 0.119 nan 8.280 nan 0.000 0.492 206 L N -0.813 120.433 121.223 0.037 0.000 2.046 206 L HA -0.253 4.081 4.340 -0.009 0.000 0.208 206 L C 2.709 179.537 176.870 -0.070 0.000 1.077 206 L CA 1.201 55.998 54.840 -0.071 0.000 0.747 206 L CB -0.945 41.072 42.059 -0.071 0.000 0.896 206 L HN 0.326 nan 8.230 nan 0.000 0.432 207 A N -0.123 122.678 122.820 -0.031 0.000 1.933 207 A HA -0.139 4.175 4.320 -0.009 0.000 0.218 207 A C 2.518 180.173 177.584 0.118 0.000 1.175 207 A CA 1.599 53.672 52.037 0.061 0.000 0.628 207 A CB -0.624 18.462 19.000 0.142 0.000 0.814 207 A HN 0.406 nan 8.150 nan 0.000 0.444 208 A N -0.462 122.349 122.820 -0.016 0.000 1.933 208 A HA -0.128 4.187 4.320 -0.009 0.000 0.218 208 A C 2.070 179.591 177.584 -0.105 0.000 1.175 208 A CA 2.206 54.195 52.037 -0.080 0.000 0.628 208 A CB -0.350 18.541 19.000 -0.182 0.000 0.814 208 A HN 0.378 nan 8.150 nan 0.000 0.444 209 K N 0.084 120.392 120.400 -0.153 0.000 2.057 209 K HA 0.045 4.359 4.320 -0.009 0.000 0.206 209 K C 1.582 178.148 176.600 -0.058 0.000 1.050 209 K CA 1.300 57.502 56.287 -0.142 0.000 0.935 209 K CB -0.493 31.908 32.500 -0.165 0.000 0.715 209 K HN 0.547 nan 8.250 nan 0.000 0.439 210 I N 0.498 121.059 120.570 -0.016 0.000 2.286 210 I HA -0.285 3.879 4.170 -0.009 0.000 0.248 210 I C 2.254 178.443 176.117 0.120 0.000 1.115 210 I CA 0.969 62.288 61.300 0.032 0.000 1.392 210 I CB -0.172 37.815 38.000 -0.021 0.000 1.065 210 I HN 0.221 nan 8.210 nan 0.000 0.418 211 Q N 0.407 120.296 119.800 0.147 0.000 2.083 211 Q HA -0.109 4.225 4.340 -0.009 0.000 0.198 211 Q C 2.489 178.487 176.000 -0.004 0.000 0.969 211 Q CA 1.573 57.420 55.803 0.073 0.000 0.838 211 Q CB -0.228 28.494 28.738 -0.028 0.000 0.900 211 Q HN 0.453 nan 8.270 nan 0.000 0.436 212 S N 0.303 115.985 115.700 -0.030 0.000 2.353 212 S HA -0.152 4.313 4.470 -0.009 0.000 0.222 212 S C 1.968 176.550 174.600 -0.029 0.000 1.035 212 S CA 1.280 59.453 58.200 -0.046 0.000 1.025 212 S CB -0.813 62.347 63.200 -0.067 0.000 0.902 212 S HN 0.617 nan 8.310 nan 0.000 0.440 213 G N 2.577 111.365 108.800 -0.020 0.000 2.505 213 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.220 213 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.220 213 G C 1.266 176.165 174.900 -0.002 0.000 1.145 213 G CA 1.076 46.169 45.100 -0.012 0.000 0.761 213 G HN 0.367 nan 8.290 nan 0.000 0.571 214 I N 1.157 121.733 120.570 0.010 0.000 2.090 214 I HA -0.118 4.047 4.170 -0.009 0.000 0.236 214 I C 2.653 178.761 176.117 -0.016 0.000 1.064 214 I CA 1.336 62.642 61.300 0.009 0.000 1.324 214 I CB -1.536 36.482 38.000 0.031 0.000 1.044 214 I HN 0.348 nan 8.210 nan 0.000 0.399 215 E N 0.674 120.856 120.200 -0.030 0.000 2.160 215 E HA -0.269 4.075 4.350 -0.009 0.000 0.195 215 E C 2.155 178.733 176.600 -0.037 0.000 0.991 215 E CA 1.298 57.671 56.400 -0.046 0.000 0.810 215 E CB -0.138 29.528 29.700 -0.056 0.000 0.742 215 E HN 0.434 nan 8.360 nan 0.000 0.466 216 K N 0.594 120.979 120.400 -0.026 0.000 1.984 216 K HA -0.121 4.194 4.320 -0.009 0.000 0.209 216 K C 2.143 178.739 176.600 -0.006 0.000 1.046 216 K CA 1.772 58.048 56.287 -0.018 0.000 0.934 216 K CB -0.072 32.418 32.500 -0.017 0.000 0.717 216 K HN -0.025 nan 8.250 nan 0.000 0.438 217 T N 0.561 115.115 114.554 -0.001 0.000 2.803 217 T HA -0.109 4.236 4.350 -0.009 0.000 0.269 217 T C 1.714 176.420 174.700 0.010 0.000 1.052 217 T CA 1.796 63.903 62.100 0.011 0.000 1.136 217 T CB -0.351 68.525 68.868 0.014 0.000 0.864 217 T HN 0.380 nan 8.240 nan 0.000 0.467 218 T N 1.844 116.391 114.554 -0.011 0.000 2.821 218 T HA -0.042 4.303 4.350 -0.009 0.000 0.267 218 T C 2.220 176.909 174.700 -0.019 0.000 1.046 218 T CA 0.683 62.765 62.100 -0.029 0.000 1.139 218 T CB -0.048 68.785 68.868 -0.059 0.000 0.871 218 T HN 0.199 nan 8.240 nan 0.000 0.454 219 R N 1.350 121.840 120.500 -0.017 0.000 2.070 219 R HA 0.000 4.335 4.340 -0.009 0.000 0.232 219 R C 2.647 178.993 176.300 0.076 0.000 1.138 219 R CA 1.394 57.494 56.100 -0.001 0.000 0.936 219 R CB -1.237 29.057 30.300 -0.010 0.000 0.839 219 R HN 0.615 nan 8.270 nan 0.000 0.429 220 I N -1.119 119.491 120.570 0.067 0.000 2.335 220 I HA -0.175 3.990 4.170 -0.009 0.000 0.251 220 I C 1.424 177.636 176.117 0.158 0.000 1.129 220 I CA 1.623 62.981 61.300 0.098 0.000 1.402 220 I CB -0.333 37.708 38.000 0.068 0.000 1.069 220 I HN -0.017 nan 8.210 nan 0.000 0.424 221 L N 0.992 122.283 121.223 0.114 0.000 2.688 221 L HA 0.089 4.424 4.340 -0.009 0.000 0.234 221 L C 2.003 178.872 176.870 -0.003 0.000 1.192 221 L CA -0.152 54.722 54.840 0.058 0.000 0.984 221 L CB -0.907 41.153 42.059 0.002 0.000 1.232 221 L HN 0.306 nan 8.230 nan 0.000 0.465 222 H N 1.638 120.714 119.070 0.011 0.000 2.357 222 H HA -0.276 4.275 4.556 -0.009 0.000 0.296 222 H C 2.259 177.579 175.328 -0.013 0.000 1.108 222 H CA 2.350 58.397 56.048 -0.002 0.000 1.273 222 H CB -0.095 29.690 29.762 0.037 0.000 1.367 222 H HN 0.543 nan 8.280 nan 0.000 0.498 223 H N -0.931 118.133 119.070 -0.011 0.000 2.489 223 H HA 0.085 4.636 4.556 -0.009 0.000 0.295 223 H C 0.489 175.826 175.328 0.014 0.000 1.082 223 H CA 0.887 56.885 56.048 -0.084 0.000 1.295 223 H CB -0.714 29.014 29.762 -0.057 0.000 1.380 223 H HN 0.381 nan 8.280 nan 0.000 0.548 224 A N 1.174 123.671 122.820 -0.538 0.000 2.301 224 A HA 0.195 4.510 4.320 -0.009 0.000 0.298 224 A C 0.026 177.581 177.584 -0.048 0.000 1.185 224 A CA -0.509 51.376 52.037 -0.253 0.000 0.830 224 A CB 0.031 18.886 19.000 -0.242 0.000 1.112 224 A HN 0.607 nan 8.150 nan 0.000 0.508 225 N N 2.773 121.479 118.700 0.010 0.000 2.555 225 N HA 0.283 5.017 4.740 -0.009 0.000 0.244 225 N C -0.859 174.553 175.510 -0.162 0.000 1.114 225 N CA -0.198 52.838 53.050 -0.023 0.000 0.963 225 N CB -0.004 38.488 38.487 0.008 0.000 1.276 225 N HN 0.601 nan 8.380 nan 0.000 0.510 226 I N 3.200 123.618 120.570 -0.253 0.000 2.281 226 I HA 0.025 4.190 4.170 -0.009 0.000 0.293 226 I C 0.730 176.703 176.117 -0.239 0.000 1.085 226 I CA -0.551 60.478 61.300 -0.452 0.000 1.257 226 I CB 0.525 38.297 38.000 -0.379 0.000 1.430 226 I HN 0.477 nan 8.210 nan 0.000 0.489 227 S N 3.518 119.093 115.700 -0.209 0.000 2.554 227 S HA -0.111 4.353 4.470 -0.009 0.000 0.290 227 S C 1.065 175.604 174.600 -0.100 0.000 1.309 227 S CA -0.260 57.870 58.200 -0.116 0.000 1.047 227 S CB 0.891 64.040 63.200 -0.085 0.000 0.828 227 S HN 0.778 nan 8.310 nan 0.000 0.509 228 E N 1.259 121.415 120.200 -0.075 0.000 2.338 228 E HA -0.106 4.239 4.350 -0.009 0.000 0.197 228 E C 1.879 178.448 176.600 -0.053 0.000 1.007 228 E CA 0.914 57.274 56.400 -0.067 0.000 0.849 228 E CB -0.212 29.452 29.700 -0.061 0.000 0.774 228 E HN 0.714 nan 8.360 nan 0.000 0.506 229 S N -0.692 114.980 115.700 -0.047 0.000 2.335 229 S HA -0.141 4.323 4.470 -0.009 0.000 0.216 229 S C 1.913 176.499 174.600 -0.023 0.000 1.032 229 S CA 1.850 60.032 58.200 -0.030 0.000 1.000 229 S CB -0.538 62.647 63.200 -0.025 0.000 0.928 229 S HN 0.421 nan 8.310 nan 0.000 0.434 230 T N 2.461 116.993 114.554 -0.037 0.000 2.737 230 T HA -0.187 4.157 4.350 -0.009 0.000 0.269 230 T C 1.923 176.613 174.700 -0.017 0.000 1.040 230 T CA 1.777 63.860 62.100 -0.029 0.000 1.142 230 T CB -0.548 68.282 68.868 -0.064 0.000 0.861 230 T HN 0.522 nan 8.240 nan 0.000 0.456 231 Q N 0.232 120.011 119.800 -0.035 0.000 2.135 231 Q HA -0.191 4.143 4.340 -0.009 0.000 0.204 231 Q C 2.511 178.526 176.000 0.025 0.000 0.981 231 Q CA 1.441 57.233 55.803 -0.018 0.000 0.856 231 Q CB -0.176 28.533 28.738 -0.048 0.000 0.902 231 Q HN 0.389 nan 8.270 nan 0.000 0.425 232 Q N 0.518 120.328 119.800 0.017 0.000 2.187 232 Q HA -0.075 4.260 4.340 -0.009 0.000 0.199 232 Q C 1.303 177.368 176.000 0.107 0.000 0.957 232 Q CA 1.228 57.066 55.803 0.060 0.000 0.857 232 Q CB 0.112 28.859 28.738 0.015 0.000 0.929 232 Q HN 0.284 nan 8.270 nan 0.000 0.453 233 N N -0.027 118.707 118.700 0.056 0.000 2.120 233 N HA -0.113 4.622 4.740 -0.009 0.000 0.188 233 N C 1.383 176.922 175.510 0.048 0.000 1.024 233 N CA 1.572 54.649 53.050 0.045 0.000 0.852 233 N CB -0.464 38.037 38.487 0.023 0.000 1.003 233 N HN 0.368 nan 8.380 nan 0.000 0.424 234 A N 0.213 123.065 122.820 0.053 0.000 1.877 234 A HA -0.142 4.173 4.320 -0.009 0.000 0.216 234 A C 2.117 179.730 177.584 0.049 0.000 1.186 234 A CA 1.178 53.240 52.037 0.041 0.000 0.620 234 A CB -1.121 17.904 19.000 0.042 0.000 0.822 234 A HN 0.357 nan 8.150 nan 0.000 0.443 235 F N 0.735 120.666 119.950 -0.033 0.000 2.126 235 F HA -0.185 4.337 4.527 -0.009 0.000 0.299 235 F C 1.863 177.643 175.800 -0.033 0.000 1.096 235 F CA 1.959 59.937 58.000 -0.037 0.000 1.255 235 F CB -0.227 38.748 39.000 -0.042 0.000 0.997 235 F HN 0.147 nan 8.300 nan 0.000 0.479 236 L N -0.354 120.875 121.223 0.010 0.000 2.156 236 L HA -0.127 4.208 4.340 -0.009 0.000 0.208 236 L C 2.370 179.156 176.870 -0.140 0.000 1.095 236 L CA 1.471 56.259 54.840 -0.087 0.000 0.770 236 L CB -0.750 41.343 42.059 0.056 0.000 0.914 236 L HN 0.156 nan 8.230 nan 0.000 0.439 237 E N 0.274 120.421 120.200 -0.089 0.000 2.028 237 E HA -0.209 4.136 4.350 -0.009 0.000 0.191 237 E C 2.212 178.745 176.600 -0.111 0.000 0.988 237 E CA 1.979 58.334 56.400 -0.075 0.000 0.799 237 E CB 0.030 29.707 29.700 -0.037 0.000 0.755 237 E HN 0.448 nan 8.360 nan 0.000 0.447 238 T N -1.289 113.180 114.554 -0.142 0.000 2.821 238 T HA -0.146 4.199 4.350 -0.009 0.000 0.267 238 T C 1.906 176.482 174.700 -0.206 0.000 1.046 238 T CA 1.242 63.253 62.100 -0.148 0.000 1.139 238 T CB -0.162 68.624 68.868 -0.137 0.000 0.871 238 T HN 0.019 nan 8.240 nan 0.000 0.454 239 M N 1.474 120.870 119.600 -0.340 0.000 2.149 239 M HA 0.083 4.558 4.480 -0.009 0.000 0.261 239 M C 2.859 179.040 176.300 -0.198 0.000 1.064 239 M CA 1.731 56.821 55.300 -0.349 0.000 1.102 239 M CB -1.572 30.704 32.600 -0.540 0.000 1.369 239 M HN 0.566 nan 8.290 nan 0.000 0.408 240 A N -0.084 122.639 122.820 -0.161 0.000 1.858 240 A HA -0.161 4.154 4.320 -0.009 0.000 0.216 240 A C 2.220 179.758 177.584 -0.077 0.000 1.190 240 A CA 1.596 53.574 52.037 -0.098 0.000 0.617 240 A CB -0.634 18.322 19.000 -0.074 0.000 0.827 240 A HN 0.456 nan 8.150 nan 0.000 0.443 241 M N -0.859 118.695 119.600 -0.076 0.000 2.202 241 M HA -0.214 4.260 4.480 -0.009 0.000 0.262 241 M C 1.839 178.108 176.300 -0.052 0.000 1.063 241 M CA 1.228 56.495 55.300 -0.054 0.000 1.097 241 M CB -0.492 32.078 32.600 -0.050 0.000 1.382 241 M HN 0.548 nan 8.290 nan 0.000 0.413 242 C N -0.188 119.070 119.300 -0.070 0.000 2.576 242 C HA 0.227 4.681 4.460 -0.009 0.000 0.267 242 C C 1.977 176.935 174.990 -0.053 0.000 1.364 242 C CA 0.416 59.398 59.018 -0.059 0.000 1.723 242 C CB -1.346 26.347 27.740 -0.077 0.000 1.778 242 C HN 0.872 nan 8.230 nan 0.000 0.572 243 G N 0.371 109.137 108.800 -0.057 0.000 2.347 243 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.247 243 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.247 243 G C 0.020 174.889 174.900 -0.052 0.000 1.037 243 G CA 0.199 45.271 45.100 -0.046 0.000 0.622 243 G HN 0.393 nan 8.290 nan 0.000 0.521 244 L N 1.394 122.577 121.223 -0.066 0.000 2.461 244 L HA 0.577 4.912 4.340 -0.009 0.000 0.272 244 L C 0.740 177.566 176.870 -0.073 0.000 1.197 244 L CA 0.475 55.275 54.840 -0.067 0.000 0.836 244 L CB 1.085 43.097 42.059 -0.078 0.000 1.105 244 L HN 0.632 nan 8.230 nan 0.000 0.477 245 K N 1.330 121.698 120.400 -0.052 0.000 2.267 245 K HA 0.542 4.857 4.320 -0.009 0.000 0.246 245 K C -0.796 175.793 176.600 -0.019 0.000 0.954 245 K CA -0.784 55.480 56.287 -0.037 0.000 0.824 245 K CB 1.169 33.655 32.500 -0.023 0.000 1.167 245 K HN 0.433 nan 8.250 nan 0.000 0.431 246 Q N 2.428 122.234 119.800 0.012 0.000 2.314 246 Q HA 0.302 4.637 4.340 -0.009 0.000 0.257 246 Q C -1.057 174.956 176.000 0.023 0.000 0.975 246 Q CA -0.347 55.482 55.803 0.044 0.000 0.933 246 Q CB 0.514 29.330 28.738 0.130 0.000 1.195 246 Q HN 0.772 nan 8.270 nan 0.000 0.426 247 L N 4.631 125.856 121.223 0.004 0.000 2.685 247 L HA 0.264 4.599 4.340 -0.009 0.000 0.297 247 L C -0.840 176.020 176.870 -0.017 0.000 1.367 247 L CA 0.158 54.995 54.840 -0.004 0.000 0.703 247 L CB 0.637 42.692 42.059 -0.007 0.000 1.039 247 L HN 0.717 nan 8.230 nan 0.000 0.529 248 E N 1.588 121.778 120.200 -0.018 0.000 2.405 248 E HA 0.310 4.655 4.350 -0.009 0.000 0.214 248 E C -0.332 176.251 176.600 -0.028 0.000 1.101 248 E CA -0.017 56.361 56.400 -0.037 0.000 1.254 248 E CB 0.577 30.251 29.700 -0.044 0.000 1.240 248 E HN 0.423 nan 8.360 nan 0.000 0.439 249 I N 3.085 123.648 120.570 -0.011 0.000 2.537 249 I HA 0.260 4.425 4.170 -0.009 0.000 0.276 249 I C -1.972 174.158 176.117 0.021 0.000 1.063 249 I CA -1.584 59.718 61.300 0.003 0.000 1.144 249 I CB 0.699 38.700 38.000 0.002 0.000 1.252 249 I HN 0.075 nan 8.210 nan 0.000 0.480 250 P HA 0.583 nan 4.420 nan 0.000 0.304 250 P C -2.850 174.448 177.300 -0.002 0.000 1.310 250 P CA -2.029 61.098 63.100 0.045 0.000 0.796 250 P CB 0.586 32.386 31.700 0.167 0.000 1.297 251 P HA 0.314 nan 4.420 nan 0.000 0.241 251 P C -2.343 174.901 177.300 -0.094 0.000 1.780 251 P CA -1.362 61.657 63.100 -0.135 0.000 1.111 251 P CB -0.785 30.796 31.700 -0.199 0.000 1.852 252 P HA -0.217 nan 4.420 nan 0.000 0.044 252 P C 0.455 177.857 177.300 0.170 0.000 0.521 252 P CA 0.947 64.121 63.100 0.123 0.000 1.057 252 P CB -0.671 31.083 31.700 0.089 0.000 1.807 253 H N -0.619 118.496 119.070 0.075 0.000 2.421 253 H HA -0.182 4.369 4.556 -0.009 0.000 0.287 253 H C 0.926 176.332 175.328 0.130 0.000 1.129 253 H CA 2.037 58.141 56.048 0.094 0.000 1.179 253 H CB -1.034 28.767 29.762 0.065 0.000 1.352 253 H HN 0.275 nan 8.280 nan 0.000 0.488 254 T N 1.682 116.383 114.554 0.245 0.000 4.508 254 T HA 0.004 4.348 4.350 -0.009 0.000 0.232 254 T C -0.086 174.762 174.700 0.246 0.000 1.027 254 T CA 0.187 62.405 62.100 0.196 0.000 0.999 254 T CB -0.670 68.286 68.868 0.147 0.000 1.402 254 T HN 0.417 nan 8.240 nan 0.000 1.003 255 H N 1.541 120.694 119.070 0.139 0.000 3.287 255 H HA 0.241 4.791 4.556 -0.009 0.000 0.330 255 H C -1.226 174.212 175.328 0.183 0.000 1.064 255 H CA -0.792 55.368 56.048 0.186 0.000 1.544 255 H CB 0.299 30.175 29.762 0.190 0.000 1.918 255 H HN 0.273 nan 8.280 nan 0.000 0.477 256 I N 8.150 128.717 120.570 -0.004 0.000 2.308 256 I HA 0.154 4.318 4.170 -0.009 0.000 0.293 256 I C -1.876 174.301 176.117 0.100 0.000 1.078 256 I CA -1.529 59.791 61.300 0.033 0.000 1.292 256 I CB 0.951 38.918 38.000 -0.055 0.000 1.423 256 I HN 0.319 nan 8.210 nan 0.000 0.493 257 P HA 0.092 nan 4.420 nan 0.000 0.271 257 P C 1.077 178.552 177.300 0.292 0.000 1.244 257 P CA -0.110 63.225 63.100 0.391 0.000 0.793 257 P CB 1.400 33.285 31.700 0.308 0.000 0.984 258 I N 0.037 120.840 120.570 0.387 0.000 2.264 258 I HA -0.260 3.905 4.170 -0.009 0.000 0.248 258 I C 2.377 178.606 176.117 0.187 0.000 1.111 258 I CA 1.718 63.198 61.300 0.299 0.000 1.382 258 I CB -0.575 37.638 38.000 0.355 0.000 1.060 258 I HN 0.434 nan 8.210 nan 0.000 0.418 259 E N 0.799 121.126 120.200 0.212 0.000 2.017 259 E HA -0.252 4.093 4.350 -0.009 0.000 0.193 259 E C 2.208 178.844 176.600 0.061 0.000 0.997 259 E CA 0.992 57.470 56.400 0.129 0.000 0.804 259 E CB -0.166 29.590 29.700 0.093 0.000 0.757 259 E HN 0.228 nan 8.360 nan 0.000 0.448 260 K N 1.013 121.441 120.400 0.047 0.000 2.097 260 K HA -0.131 4.184 4.320 -0.009 0.000 0.206 260 K C 2.052 178.607 176.600 -0.075 0.000 1.049 260 K CA 1.069 57.361 56.287 0.008 0.000 0.933 260 K CB -0.212 32.302 32.500 0.024 0.000 0.717 260 K HN 0.143 nan 8.250 nan 0.000 0.442 261 M N -0.097 119.410 119.600 -0.155 0.000 2.080 261 M HA -0.189 4.285 4.480 -0.009 0.000 0.260 261 M C 2.179 178.334 176.300 -0.242 0.000 1.068 261 M CA 1.604 56.632 55.300 -0.453 0.000 1.109 261 M CB -0.121 32.229 32.600 -0.416 0.000 1.342 261 M HN 0.034 nan 8.290 nan 0.000 0.405 262 V N -0.174 119.707 119.914 -0.056 0.000 2.488 262 V HA -0.208 3.907 4.120 -0.009 0.000 0.246 262 V C 1.837 177.951 176.094 0.032 0.000 1.046 262 V CA 1.705 64.018 62.300 0.022 0.000 1.053 262 V CB -0.392 31.467 31.823 0.059 0.000 0.679 262 V HN 0.456 nan 8.190 nan 0.000 0.458 263 K N -0.204 120.213 120.400 0.027 0.000 2.160 263 K HA -0.182 4.133 4.320 -0.009 0.000 0.206 263 K C 2.117 178.750 176.600 0.055 0.000 1.047 263 K CA 1.801 58.111 56.287 0.039 0.000 0.930 263 K CB -0.155 32.370 32.500 0.041 0.000 0.720 263 K HN 0.534 nan 8.250 nan 0.000 0.450 264 E N 0.444 120.679 120.200 0.058 0.000 2.001 264 E HA -0.154 4.191 4.350 -0.009 0.000 0.193 264 E C 2.212 178.888 176.600 0.126 0.000 0.994 264 E CA 1.674 58.139 56.400 0.108 0.000 0.815 264 E CB -0.473 29.314 29.700 0.145 0.000 0.770 264 E HN 0.233 nan 8.360 nan 0.000 0.453 265 V N -0.121 119.884 119.914 0.153 0.000 2.794 265 V HA -0.224 3.890 4.120 -0.009 0.000 0.260 265 V C 2.220 178.351 176.094 0.060 0.000 1.103 265 V CA 1.371 63.752 62.300 0.135 0.000 1.125 265 V CB -0.823 31.100 31.823 0.166 0.000 0.702 265 V HN 0.101 nan 8.190 nan 0.000 0.494 266 L N -0.667 120.572 121.223 0.028 0.000 2.062 266 L HA 0.070 4.405 4.340 -0.009 0.000 0.202 266 L C 2.606 179.389 176.870 -0.146 0.000 1.079 266 L CA 1.423 56.229 54.840 -0.058 0.000 0.755 266 L CB -0.449 41.571 42.059 -0.066 0.000 0.913 266 L HN 0.252 nan 8.230 nan 0.000 0.445 267 L N 0.149 121.330 121.223 -0.070 0.000 2.263 267 L HA -0.192 4.143 4.340 -0.009 0.000 0.216 267 L C 2.512 179.551 176.870 0.280 0.000 1.111 267 L CA 0.792 55.685 54.840 0.089 0.000 0.773 267 L CB -0.864 41.460 42.059 0.441 0.000 0.906 267 L HN 0.284 nan 8.230 nan 0.000 0.439 268 A N -0.706 122.199 122.820 0.142 0.000 2.259 268 A HA -0.138 4.176 4.320 -0.009 0.000 0.212 268 A C 0.516 178.171 177.584 0.118 0.000 1.178 268 A CA 0.787 52.908 52.037 0.141 0.000 0.734 268 A CB -0.605 18.454 19.000 0.098 0.000 0.774 268 A HN 0.431 nan 8.150 nan 0.000 0.481 269 D N -1.590 118.848 120.400 0.064 0.000 2.481 269 D HA 0.370 5.005 4.640 -0.009 0.000 0.244 269 D C 0.337 176.696 176.300 0.099 0.000 1.057 269 D CA -0.591 53.431 54.000 0.037 0.000 0.848 269 D CB 1.015 41.787 40.800 -0.047 0.000 1.388 269 D HN -0.029 nan 8.370 nan 0.000 0.475 270 K N 1.832 122.347 120.400 0.192 0.000 2.706 270 K HA 0.023 4.338 4.320 -0.009 0.000 0.217 270 K C 1.049 177.790 176.600 0.236 0.000 1.019 270 K CA 0.063 56.557 56.287 0.345 0.000 1.181 270 K CB -0.001 32.618 32.500 0.200 0.000 0.940 270 K HN 0.478 nan 8.250 nan 0.000 0.491 271 T N 1.235 115.798 114.554 0.014 0.000 2.624 271 T HA -0.174 4.171 4.350 -0.009 0.000 0.268 271 T C 0.371 175.070 174.700 -0.000 0.000 1.041 271 T CA 0.965 63.014 62.100 -0.084 0.000 1.159 271 T CB -0.426 68.282 68.868 -0.267 0.000 0.863 271 T HN 0.261 nan 8.240 nan 0.000 0.434 272 F N 3.051 123.008 119.950 0.012 0.000 1.982 272 F HA -0.165 4.357 4.527 -0.009 0.000 0.431 272 F C 0.901 176.704 175.800 0.005 0.000 0.909 272 F CA 0.219 58.224 58.000 0.009 0.000 0.934 272 F CB -0.862 38.145 39.000 0.010 0.000 0.731 272 F HN 0.325 nan 8.300 nan 0.000 0.486 273 Q N 2.793 122.683 119.800 0.150 0.000 2.312 273 Q HA 0.825 5.160 4.340 -0.009 0.000 0.263 273 Q C -0.198 175.850 176.000 0.080 0.000 0.995 273 Q CA -1.071 54.784 55.803 0.088 0.000 0.853 273 Q CB 2.086 30.846 28.738 0.038 0.000 1.300 273 Q HN 0.613 nan 8.270 nan 0.000 0.448 281 S N -0.783 114.912 115.700 -0.009 0.000 2.388 281 S HA 0.006 4.470 4.470 -0.009 0.000 0.223 281 S C 0.726 175.314 174.600 -0.019 0.000 1.034 281 S CA 1.342 59.536 58.200 -0.009 0.000 0.963 281 S CB -0.888 62.310 63.200 -0.003 0.000 0.827 281 S HN 0.560 nan 8.310 nan 0.000 0.481 282 T N 2.661 117.189 114.554 -0.044 0.000 2.855 282 T HA 0.447 4.792 4.350 -0.009 0.000 0.290 282 T C 0.564 175.228 174.700 -0.061 0.000 0.941 282 T CA -0.247 61.825 62.100 -0.047 0.000 1.030 282 T CB 0.925 69.759 68.868 -0.056 0.000 0.935 282 T HN 0.356 nan 8.240 nan 0.000 0.564 283 S N 2.830 118.519 115.700 -0.018 0.000 2.438 283 S HA -0.086 4.378 4.470 -0.009 0.000 0.220 283 S C 2.427 177.036 174.600 0.016 0.000 1.045 283 S CA -0.286 57.912 58.200 -0.002 0.000 0.940 283 S CB -0.138 63.072 63.200 0.017 0.000 0.863 283 S HN 0.790 nan 8.310 nan 0.000 0.539 284 Q N 2.062 121.876 119.800 0.023 0.000 2.268 284 Q HA -0.088 4.247 4.340 -0.009 0.000 0.210 284 Q C 1.494 177.516 176.000 0.038 0.000 0.988 284 Q CA 1.909 57.730 55.803 0.029 0.000 0.883 284 Q CB -0.803 27.950 28.738 0.025 0.000 0.911 284 Q HN 0.446 nan 8.270 nan 0.000 0.430 285 S N 0.199 115.930 115.700 0.052 0.000 2.460 285 S HA 0.151 4.615 4.470 -0.009 0.000 0.226 285 S C 1.829 176.511 174.600 0.138 0.000 1.057 285 S CA 0.567 58.823 58.200 0.093 0.000 0.948 285 S CB -0.090 63.191 63.200 0.133 0.000 0.822 285 S HN 0.361 nan 8.310 nan 0.000 0.512 286 M N 1.668 121.319 119.600 0.087 0.000 2.156 286 M HA 0.055 4.530 4.480 -0.009 0.000 0.264 286 M C 2.016 178.343 176.300 0.045 0.000 1.067 286 M CA 1.158 56.491 55.300 0.055 0.000 1.131 286 M CB -0.088 32.407 32.600 -0.176 0.000 1.368 286 M HN 0.272 nan 8.290 nan 0.000 0.416 287 L N 0.410 121.646 121.223 0.023 0.000 2.141 287 L HA -0.046 4.289 4.340 -0.009 0.000 0.209 287 L C 2.136 179.025 176.870 0.033 0.000 1.094 287 L CA 2.065 56.917 54.840 0.020 0.000 0.763 287 L CB -1.282 40.789 42.059 0.019 0.000 0.908 287 L HN 0.362 nan 8.230 nan 0.000 0.437 288 A N -0.191 122.654 122.820 0.041 0.000 2.016 288 A HA -0.191 4.123 4.320 -0.009 0.000 0.217 288 A C 2.194 179.801 177.584 0.039 0.000 1.162 288 A CA 1.236 53.294 52.037 0.035 0.000 0.662 288 A CB -0.299 18.718 19.000 0.029 0.000 0.812 288 A HN 0.610 nan 8.150 nan 0.000 0.450 289 E N -0.012 120.223 120.200 0.060 0.000 2.051 289 E HA -0.105 4.240 4.350 -0.009 0.000 0.189 289 E C 1.811 178.445 176.600 0.057 0.000 0.979 289 E CA 0.906 57.342 56.400 0.061 0.000 0.803 289 E CB -0.138 29.621 29.700 0.098 0.000 0.761 289 E HN 0.438 nan 8.360 nan 0.000 0.451 290 I N 1.149 121.754 120.570 0.058 0.000 2.087 290 I HA -0.306 3.859 4.170 -0.009 0.000 0.240 290 I C 2.460 178.606 176.117 0.049 0.000 1.054 290 I CA 1.127 62.455 61.300 0.047 0.000 1.311 290 I CB -1.324 36.693 38.000 0.028 0.000 1.024 290 I HN 0.143 nan 8.210 nan 0.000 0.402 291 V N 0.884 120.825 119.914 0.045 0.000 2.250 291 V HA -0.338 3.777 4.120 -0.009 0.000 0.250 291 V C 2.635 178.773 176.094 0.073 0.000 1.060 291 V CA 2.402 64.735 62.300 0.054 0.000 1.030 291 V CB -0.842 31.008 31.823 0.045 0.000 0.643 291 V HN 0.497 nan 8.190 nan 0.000 0.445 292 E N -0.109 120.126 120.200 0.059 0.000 2.118 292 E HA -0.237 4.107 4.350 -0.009 0.000 0.195 292 E C 2.195 178.847 176.600 0.087 0.000 0.992 292 E CA 1.344 57.783 56.400 0.064 0.000 0.804 292 E CB -0.203 29.511 29.700 0.023 0.000 0.741 292 E HN 0.597 nan 8.360 nan 0.000 0.458 293 A N 0.978 123.841 122.820 0.070 0.000 1.873 293 A HA -0.136 4.179 4.320 -0.009 0.000 0.215 293 A C 2.138 179.776 177.584 0.089 0.000 1.186 293 A CA 1.300 53.379 52.037 0.069 0.000 0.616 293 A CB -0.560 18.473 19.000 0.055 0.000 0.823 293 A HN 0.309 nan 8.150 nan 0.000 0.442 294 I N -0.189 120.435 120.570 0.090 0.000 2.226 294 I HA -0.219 3.946 4.170 -0.009 0.000 0.245 294 I C 2.684 178.882 176.117 0.135 0.000 1.100 294 I CA 1.393 62.752 61.300 0.100 0.000 1.374 294 I CB -0.439 37.611 38.000 0.084 0.000 1.057 294 I HN 0.217 nan 8.210 nan 0.000 0.413 295 S N 0.620 116.419 115.700 0.165 0.000 2.348 295 S HA -0.210 4.255 4.470 -0.009 0.000 0.221 295 S C 1.635 176.377 174.600 0.237 0.000 1.033 295 S CA 1.626 59.968 58.200 0.237 0.000 1.010 295 S CB -0.399 63.005 63.200 0.339 0.000 0.891 295 S HN 0.412 nan 8.310 nan 0.000 0.442 296 D N 1.333 121.879 120.400 0.244 0.000 2.126 296 D HA -0.155 4.479 4.640 -0.009 0.000 0.190 296 D C 2.232 178.649 176.300 0.195 0.000 1.001 296 D CA 1.367 55.478 54.000 0.184 0.000 0.841 296 D CB -0.435 40.442 40.800 0.129 0.000 0.949 296 D HN 0.468 nan 8.370 nan 0.000 0.446 297 Q N -0.174 119.726 119.800 0.167 0.000 2.084 297 Q HA -0.095 4.240 4.340 -0.009 0.000 0.202 297 Q C 2.388 178.515 176.000 0.212 0.000 0.978 297 Q CA 0.783 56.697 55.803 0.183 0.000 0.844 297 Q CB 0.018 28.835 28.738 0.132 0.000 0.898 297 Q HN 0.169 nan 8.270 nan 0.000 0.426 298 V N 0.569 120.588 119.914 0.175 0.000 2.295 298 V HA -0.259 3.856 4.120 -0.009 0.000 0.246 298 V C 1.915 178.088 176.094 0.131 0.000 1.049 298 V CA 1.880 64.263 62.300 0.138 0.000 1.024 298 V CB -0.619 31.286 31.823 0.136 0.000 0.648 298 V HN 0.336 nan 8.190 nan 0.000 0.447 299 F N 0.724 120.665 119.950 -0.014 0.000 2.095 299 F HA -0.254 4.268 4.527 -0.008 0.000 0.298 299 F C 2.588 178.429 175.800 0.068 0.000 1.104 299 F CA 2.386 60.363 58.000 -0.038 0.000 1.232 299 F CB -0.699 38.016 39.000 -0.475 0.000 0.987 299 F HN 0.323 nan 8.300 nan 0.000 0.475 300 H N 0.242 119.505 119.070 0.322 0.000 2.421 300 H HA -0.083 4.467 4.556 -0.009 0.000 0.298 300 H C 2.029 177.278 175.328 -0.131 0.000 1.087 300 H CA 1.315 57.459 56.048 0.159 0.000 1.330 300 H CB -0.230 29.600 29.762 0.115 0.000 1.388 300 H HN 0.380 nan 8.280 nan 0.000 0.526 301 A N 0.961 123.714 122.820 -0.110 0.000 1.933 301 A HA -0.067 4.248 4.320 -0.009 0.000 0.218 301 A C 2.695 179.998 177.584 -0.469 0.000 1.175 301 A CA 1.296 53.161 52.037 -0.286 0.000 0.628 301 A CB -0.521 18.489 19.000 0.017 0.000 0.814 301 A HN 0.423 nan 8.150 nan 0.000 0.444 302 I N -2.213 118.101 120.570 -0.426 0.000 2.206 302 I HA -0.105 4.060 4.170 -0.009 0.000 0.239 302 I C 1.808 177.427 176.117 -0.830 0.000 1.078 302 I CA 1.110 62.016 61.300 -0.658 0.000 1.367 302 I CB -0.276 37.211 38.000 -0.856 0.000 1.078 302 I HN 0.293 nan 8.210 nan 0.000 0.413 303 F N 0.193 119.807 119.950 -0.559 0.000 2.789 303 F HA 0.190 4.713 4.527 -0.008 0.000 0.300 303 F C 0.901 176.478 175.800 -0.371 0.000 1.132 303 F CA -0.143 57.580 58.000 -0.463 0.000 1.404 303 F CB -0.239 38.413 39.000 -0.580 0.000 1.114 303 F HN -0.088 nan 8.300 nan 0.000 0.584 304 R N 1.281 121.534 120.500 -0.412 0.000 3.336 304 R HA -0.162 4.173 4.340 -0.009 0.000 0.260 304 R C -1.324 174.847 176.300 -0.215 0.000 1.032 304 R CA 0.133 55.887 56.100 -0.577 0.000 0.693 304 R CB -2.145 27.911 30.300 -0.407 0.000 1.134 304 R HN 0.416 nan 8.270 nan 0.000 0.433 305 I N -0.380 120.187 120.570 -0.005 0.000 2.686 305 I HA 0.241 4.406 4.170 -0.009 0.000 0.295 305 I C -0.346 176.003 176.117 0.386 0.000 1.114 305 I CA -1.138 60.293 61.300 0.218 0.000 1.038 305 I CB 2.037 40.203 38.000 0.277 0.000 1.238 305 I HN -0.005 nan 8.210 nan 0.000 0.420 306 D N 7.995 128.567 120.400 0.286 0.000 2.380 306 D HA 0.225 4.860 4.640 -0.009 0.000 0.230 306 D C -1.510 174.828 176.300 0.064 0.000 1.154 306 D CA -2.317 51.801 54.000 0.197 0.000 0.859 306 D CB 1.462 42.323 40.800 0.101 0.000 1.045 306 D HN 0.190 nan 8.370 nan 0.000 0.495 307 P HA -0.196 nan 4.420 nan 0.000 0.218 307 P C 1.033 178.292 177.300 -0.068 0.000 1.146 307 P CA 0.966 63.974 63.100 -0.153 0.000 0.813 307 P CB 0.568 32.121 31.700 -0.245 0.000 0.778 308 Q N -0.579 119.204 119.800 -0.027 0.000 2.187 308 Q HA 0.041 4.376 4.340 -0.009 0.000 0.199 308 Q C 2.355 178.345 176.000 -0.018 0.000 0.957 308 Q CA 1.289 57.078 55.803 -0.023 0.000 0.857 308 Q CB -0.827 27.903 28.738 -0.014 0.000 0.929 308 Q HN 0.225 nan 8.270 nan 0.000 0.453 309 A N 0.690 123.507 122.820 -0.006 0.000 1.902 309 A HA -0.159 4.156 4.320 -0.009 0.000 0.217 309 A C 2.023 179.601 177.584 -0.010 0.000 1.181 309 A CA 1.136 53.173 52.037 0.001 0.000 0.623 309 A CB -0.417 18.595 19.000 0.020 0.000 0.818 309 A HN 0.235 nan 8.150 nan 0.000 0.443 310 I N -0.186 120.371 120.570 -0.021 0.000 2.179 310 I HA -0.257 3.907 4.170 -0.009 0.000 0.242 310 I C 2.567 178.660 176.117 -0.040 0.000 1.088 310 I CA 1.803 63.082 61.300 -0.036 0.000 1.357 310 I CB -0.720 37.246 38.000 -0.057 0.000 1.051 310 I HN 0.502 nan 8.210 nan 0.000 0.409 311 Q N 0.610 120.384 119.800 -0.044 0.000 2.152 311 Q HA -0.270 4.064 4.340 -0.009 0.000 0.206 311 Q C 2.147 178.133 176.000 -0.024 0.000 0.985 311 Q CA 1.765 57.545 55.803 -0.038 0.000 0.863 311 Q CB 0.048 28.760 28.738 -0.043 0.000 0.904 311 Q HN 0.469 nan 8.270 nan 0.000 0.422 312 K N 0.125 120.513 120.400 -0.019 0.000 2.025 312 K HA -0.139 4.176 4.320 -0.009 0.000 0.207 312 K C 2.251 178.845 176.600 -0.009 0.000 1.049 312 K CA 1.722 58.002 56.287 -0.011 0.000 0.933 312 K CB -0.242 32.254 32.500 -0.007 0.000 0.714 312 K HN 0.429 nan 8.250 nan 0.000 0.438 313 M N -0.421 119.172 119.600 -0.013 0.000 2.279 313 M HA -0.007 4.468 4.480 -0.009 0.000 0.264 313 M C 2.165 178.455 176.300 -0.016 0.000 1.062 313 M CA 1.754 57.046 55.300 -0.013 0.000 1.099 313 M CB -0.387 32.203 32.600 -0.017 0.000 1.394 313 M HN 0.004 nan 8.290 nan 0.000 0.426 314 A N 1.293 124.101 122.820 -0.021 0.000 1.873 314 A HA -0.127 4.188 4.320 -0.009 0.000 0.215 314 A C 1.971 179.554 177.584 -0.001 0.000 1.186 314 A CA 1.825 53.852 52.037 -0.017 0.000 0.616 314 A CB -0.732 18.258 19.000 -0.017 0.000 0.823 314 A HN 0.689 nan 8.150 nan 0.000 0.442 315 E N -0.151 120.049 120.200 -0.000 0.000 2.110 315 E HA -0.202 4.142 4.350 -0.009 0.000 0.193 315 E C 1.887 178.493 176.600 0.011 0.000 0.988 315 E CA 1.398 57.802 56.400 0.007 0.000 0.804 315 E CB -0.162 29.541 29.700 0.004 0.000 0.745 315 E HN 0.735 nan 8.360 nan 0.000 0.458 316 E N 0.269 120.473 120.200 0.007 0.000 2.216 316 E HA -0.130 4.215 4.350 -0.009 0.000 0.192 316 E C 2.113 178.720 176.600 0.011 0.000 0.988 316 E CA 0.345 56.751 56.400 0.009 0.000 0.834 316 E CB 0.151 29.853 29.700 0.004 0.000 0.772 316 E HN 0.164 nan 8.360 nan 0.000 0.479 317 Q N 0.534 120.338 119.800 0.007 0.000 2.016 317 Q HA -0.131 4.204 4.340 -0.009 0.000 0.200 317 Q C 2.366 178.379 176.000 0.022 0.000 0.978 317 Q CA 0.798 56.606 55.803 0.008 0.000 0.833 317 Q CB -0.365 28.371 28.738 -0.004 0.000 0.895 317 Q HN 0.248 nan 8.270 nan 0.000 0.427 318 L N 0.961 122.198 121.223 0.025 0.000 2.013 318 L HA -0.229 4.106 4.340 -0.009 0.000 0.212 318 L C 2.468 179.376 176.870 0.064 0.000 1.073 318 L CA 2.640 57.501 54.840 0.034 0.000 0.753 318 L CB -1.052 41.021 42.059 0.024 0.000 0.890 318 L HN 0.421 nan 8.230 nan 0.000 0.432 319 T N -5.527 109.062 114.554 0.058 0.000 2.777 319 T HA -0.203 4.142 4.350 -0.009 0.000 0.266 319 T C 1.938 176.673 174.700 0.059 0.000 1.040 319 T CA 1.697 63.841 62.100 0.073 0.000 1.141 319 T CB -1.078 67.816 68.868 0.044 0.000 0.868 319 T HN 0.396 nan 8.240 nan 0.000 0.444 320 T N 1.023 115.600 114.554 0.037 0.000 2.777 320 T HA 0.095 4.440 4.350 -0.009 0.000 0.266 320 T C 1.915 176.637 174.700 0.036 0.000 1.040 320 T CA 1.028 63.142 62.100 0.024 0.000 1.141 320 T CB -0.606 68.271 68.868 0.014 0.000 0.868 320 T HN 0.392 nan 8.240 nan 0.000 0.444 321 L N -0.181 121.072 121.223 0.050 0.000 2.005 321 L HA -0.068 4.267 4.340 -0.009 0.000 0.207 321 L C 2.544 179.476 176.870 0.104 0.000 1.072 321 L CA 2.019 56.893 54.840 0.057 0.000 0.744 321 L CB -0.773 41.313 42.059 0.045 0.000 0.895 321 L HN 0.497 nan 8.230 nan 0.000 0.433 322 H N -0.310 118.756 119.070 -0.007 0.000 2.289 322 H HA -0.192 4.358 4.556 -0.009 0.000 0.296 322 H C 2.137 177.459 175.328 -0.009 0.000 1.091 322 H CA 1.781 57.822 56.048 -0.010 0.000 1.274 322 H CB 0.243 29.995 29.762 -0.017 0.000 1.364 322 H HN 0.090 nan 8.280 nan 0.000 0.490 323 V N 0.880 120.771 119.914 -0.039 0.000 3.026 323 V HA -0.181 3.933 4.120 -0.009 0.000 0.265 323 V C 2.431 178.501 176.094 -0.040 0.000 1.121 323 V CA 1.766 63.994 62.300 -0.120 0.000 1.142 323 V CB -0.590 31.181 31.823 -0.086 0.000 0.730 323 V HN 0.371 nan 8.190 nan 0.000 0.503 324 R N 0.819 121.325 120.500 0.010 0.000 2.112 324 R HA -0.062 4.273 4.340 -0.009 0.000 0.216 324 R C 2.335 178.650 176.300 0.025 0.000 1.080 324 R CA 1.197 57.306 56.100 0.015 0.000 0.996 324 R CB -0.132 30.181 30.300 0.021 0.000 0.902 324 R HN 0.615 nan 8.270 nan 0.000 0.449 325 S N -0.166 115.568 115.700 0.057 0.000 2.660 325 S HA -0.059 4.406 4.470 -0.009 0.000 0.223 325 S C 1.450 176.085 174.600 0.058 0.000 0.963 325 S CA 0.528 58.766 58.200 0.064 0.000 0.932 325 S CB 0.217 63.474 63.200 0.094 0.000 0.775 325 S HN 0.434 nan 8.310 nan 0.000 0.531 326 E N 0.496 120.711 120.200 0.025 0.000 2.158 326 E HA -0.048 4.297 4.350 -0.009 0.000 0.191 326 E C 0.555 177.155 176.600 0.001 0.000 0.982 326 E CA 0.572 56.970 56.400 -0.003 0.000 0.823 326 E CB 0.140 29.806 29.700 -0.057 0.000 0.766 326 E HN 0.584 nan 8.360 nan 0.000 0.468 327 Q N 0.000 119.801 119.800 0.002 0.000 2.315 327 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 327 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 327 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 327 Q HN 0.000 nan 8.270 nan 0.000 0.481