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 3l9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 A N 0.777 123.587 122.820 -0.017 0.000 2.594 2 A HA 0.781 5.101 4.320 -0.000 0.000 0.295 2 A C -1.314 176.244 177.584 -0.043 0.000 1.071 2 A CA -0.626 51.398 52.037 -0.021 0.000 0.685 2 A CB 1.144 20.134 19.000 -0.016 0.000 1.285 2 A HN 0.783 nan 8.150 nan 0.000 0.405 3 V N 3.385 123.264 119.914 -0.058 0.000 2.439 3 V HA 0.151 4.271 4.120 -0.000 0.000 0.271 3 V C 0.757 176.800 176.094 -0.084 0.000 1.040 3 V CA -0.005 62.228 62.300 -0.111 0.000 1.002 3 V CB 0.774 32.495 31.823 -0.169 0.000 1.000 3 V HN 0.908 nan 8.190 nan 0.000 0.477 4 K N 3.392 123.740 120.400 -0.085 0.000 2.242 4 K HA 0.404 4.724 4.320 -0.000 0.000 0.200 4 K C 0.526 177.090 176.600 -0.060 0.000 1.050 4 K CA 0.850 57.102 56.287 -0.058 0.000 0.981 4 K CB 0.529 33.000 32.500 -0.048 0.000 0.795 4 K HN 0.734 nan 8.250 nan 0.000 0.477 5 A N 0.150 122.914 122.820 -0.092 0.000 2.547 5 A HA 0.760 5.080 4.320 -0.000 0.000 0.297 5 A C -1.650 175.848 177.584 -0.144 0.000 1.056 5 A CA -0.285 51.703 52.037 -0.083 0.000 0.688 5 A CB 1.770 20.732 19.000 -0.062 0.000 1.282 5 A HN 0.068 nan 8.150 nan 0.000 0.400 6 A N 1.657 124.419 122.820 -0.096 0.000 2.540 6 A HA 0.894 5.213 4.320 -0.000 0.000 0.297 6 A C -0.665 176.961 177.584 0.070 0.000 1.056 6 A CA -0.373 51.599 52.037 -0.107 0.000 0.700 6 A CB 1.269 20.099 19.000 -0.284 0.000 1.280 6 A HN 1.845 nan 8.150 nan 0.000 0.398 7 R N 0.549 121.133 120.500 0.139 0.000 2.643 7 R HA 0.818 5.158 4.340 -0.000 0.000 0.269 7 R C -1.537 174.930 176.300 0.278 0.000 1.037 7 R CA -0.757 55.460 56.100 0.196 0.000 0.894 7 R CB 1.374 31.733 30.300 0.099 0.000 1.238 7 R HN 1.506 nan 8.270 nan 0.000 0.459 8 Y N -0.838 119.485 120.300 0.039 0.000 2.609 8 Y HA 0.851 5.401 4.550 -0.000 0.000 0.336 8 Y C -0.571 175.294 175.900 -0.059 0.000 1.129 8 Y CA -0.191 57.915 58.100 0.009 0.000 1.040 8 Y CB 1.481 39.954 38.460 0.022 0.000 1.310 8 Y HN 1.112 nan 8.280 nan 0.000 0.460 9 G N 1.798 110.372 108.800 -0.378 0.000 2.452 9 G HA2 0.372 4.332 3.960 -0.000 0.000 0.224 9 G HA3 0.372 4.332 3.960 -0.000 0.000 0.224 9 G C -2.119 172.672 174.900 -0.183 0.000 1.208 9 G CA -1.047 43.770 45.100 -0.471 0.000 0.946 9 G HN 0.619 nan 8.290 nan 0.000 0.481 10 K N 0.615 120.910 120.400 -0.174 0.000 2.292 10 K HA 0.646 4.966 4.320 -0.000 0.000 0.257 10 K C -1.475 175.081 176.600 -0.073 0.000 0.940 10 K CA -0.635 55.601 56.287 -0.084 0.000 0.811 10 K CB 1.748 34.212 32.500 -0.060 0.000 1.120 10 K HN 0.509 nan 8.250 nan 0.000 0.428 11 D N 1.725 122.102 120.400 -0.037 0.000 2.340 11 D HA 0.380 5.019 4.640 -0.000 0.000 0.243 11 D C -0.568 175.730 176.300 -0.003 0.000 0.988 11 D CA 0.083 54.068 54.000 -0.025 0.000 0.959 11 D CB 0.800 41.589 40.800 -0.018 0.000 1.226 11 D HN 0.636 nan 8.370 nan 0.000 0.509 12 N N 0.620 119.324 118.700 0.006 0.000 2.727 12 N HA -0.137 4.602 4.740 -0.000 0.000 0.249 12 N C -0.814 174.721 175.510 0.040 0.000 1.048 12 N CA 0.338 53.405 53.050 0.028 0.000 0.714 12 N CB -1.216 37.288 38.487 0.028 0.000 0.959 12 N HN 0.139 nan 8.380 nan 0.000 0.544 13 V N 1.475 121.404 119.914 0.025 0.000 2.372 13 V HA 0.107 4.227 4.120 -0.000 0.000 0.261 13 V C 1.221 177.352 176.094 0.062 0.000 1.055 13 V CA -0.169 62.146 62.300 0.024 0.000 0.930 13 V CB 0.460 32.238 31.823 -0.076 0.000 1.031 13 V HN 0.092 nan 8.190 nan 0.000 0.479 14 R N 3.628 124.207 120.500 0.133 0.000 2.340 14 R HA 0.598 4.938 4.340 -0.000 0.000 0.300 14 R C -0.939 175.510 176.300 0.247 0.000 1.069 14 R CA -0.345 55.857 56.100 0.170 0.000 0.984 14 R CB 1.318 31.705 30.300 0.144 0.000 1.003 14 R HN 0.500 nan 8.270 nan 0.000 0.459 15 V N 3.962 124.015 119.914 0.232 0.000 2.686 15 V HA 0.258 4.378 4.120 -0.000 0.000 0.306 15 V C -1.240 175.027 176.094 0.289 0.000 1.065 15 V CA -0.991 61.474 62.300 0.276 0.000 0.894 15 V CB 1.528 33.422 31.823 0.120 0.000 1.004 15 V HN 0.657 nan 8.190 nan 0.000 0.424 16 Y N 4.137 124.529 120.300 0.155 0.000 2.468 16 Y HA 0.779 5.329 4.550 -0.000 0.000 0.342 16 Y C -0.473 175.476 175.900 0.082 0.000 1.021 16 Y CA -0.970 57.198 58.100 0.114 0.000 1.079 16 Y CB 1.839 40.350 38.460 0.085 0.000 1.226 16 Y HN 0.645 nan 8.280 nan 0.000 0.460 17 K N 4.830 125.066 120.400 -0.274 0.000 2.464 17 K HA 0.690 5.009 4.320 -0.000 0.000 0.253 17 K C -2.275 174.037 176.600 -0.481 0.000 0.933 17 K CA -0.947 55.205 56.287 -0.225 0.000 0.801 17 K CB 2.312 34.763 32.500 -0.082 0.000 1.271 17 K HN 0.621 nan 8.250 nan 0.000 0.430 18 V N 3.833 123.594 119.914 -0.254 0.000 2.628 18 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 18 V C -1.250 174.871 176.094 0.045 0.000 1.045 18 V CA -0.436 61.763 62.300 -0.169 0.000 0.905 18 V CB 1.630 33.429 31.823 -0.040 0.000 0.997 18 V HN 0.892 nan 8.190 nan 0.000 0.436 19 H N 5.826 124.891 119.070 -0.009 0.000 2.505 19 H HA 0.544 5.099 4.556 -0.000 0.000 0.338 19 H C -1.138 174.210 175.328 0.034 0.000 1.057 19 H CA -0.760 55.313 56.048 0.042 0.000 1.202 19 H CB 1.626 31.452 29.762 0.107 0.000 1.466 19 H HN 0.659 nan 8.280 nan 0.000 0.499 20 K N 3.966 124.037 120.400 -0.547 0.000 2.413 20 K HA 0.106 4.426 4.320 -0.000 0.000 0.257 20 K C -0.895 175.438 176.600 -0.446 0.000 0.946 20 K CA -0.887 55.198 56.287 -0.336 0.000 0.823 20 K CB 1.901 34.309 32.500 -0.154 0.000 1.109 20 K HN 0.492 nan 8.250 nan 0.000 0.427 21 D N 2.941 123.204 120.400 -0.230 0.000 2.393 21 D HA 0.018 4.658 4.640 -0.000 0.000 0.232 21 D C 0.323 176.592 176.300 -0.052 0.000 1.192 21 D CA 0.136 54.083 54.000 -0.089 0.000 0.882 21 D CB 1.158 41.988 40.800 0.051 0.000 1.038 21 D HN 0.490 nan 8.370 nan 0.000 0.499 22 E N 2.786 122.952 120.200 -0.056 0.000 2.358 22 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 22 E C 1.566 178.156 176.600 -0.016 0.000 1.010 22 E CA 0.723 57.102 56.400 -0.036 0.000 0.856 22 E CB 0.331 30.009 29.700 -0.036 0.000 0.795 22 E HN 0.389 nan 8.360 nan 0.000 0.504 23 K N -0.882 119.514 120.400 -0.007 0.000 1.984 23 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 23 K C 1.975 178.577 176.600 0.003 0.000 1.046 23 K CA 1.869 58.157 56.287 0.002 0.000 0.934 23 K CB -0.015 32.492 32.500 0.012 0.000 0.717 23 K HN 0.251 nan 8.250 nan 0.000 0.438 24 T N -4.111 110.449 114.554 0.009 0.000 3.037 24 T HA 0.212 4.561 4.350 -0.000 0.000 0.251 24 T C 1.402 176.104 174.700 0.002 0.000 1.079 24 T CA 0.531 62.635 62.100 0.008 0.000 1.067 24 T CB 0.721 69.600 68.868 0.019 0.000 0.948 24 T HN 0.374 nan 8.240 nan 0.000 0.496 25 G N 1.004 109.807 108.800 0.004 0.000 2.199 25 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.254 25 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.254 25 G C 0.123 175.043 174.900 0.034 0.000 0.982 25 G CA -0.037 45.070 45.100 0.012 0.000 0.632 25 G HN 0.710 nan 8.290 nan 0.000 0.529 26 V N 2.241 122.174 119.914 0.031 0.000 2.521 26 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 26 V C 0.648 176.803 176.094 0.100 0.000 1.034 26 V CA 0.417 62.751 62.300 0.056 0.000 1.045 26 V CB 1.201 33.058 31.823 0.057 0.000 0.974 26 V HN 0.500 nan 8.190 nan 0.000 0.480 27 Q N 2.841 122.734 119.800 0.155 0.000 2.301 27 Q HA 0.654 4.994 4.340 -0.000 0.000 0.267 27 Q C -0.751 175.427 176.000 0.297 0.000 1.035 27 Q CA -0.688 55.231 55.803 0.192 0.000 0.856 27 Q CB 2.364 31.220 28.738 0.196 0.000 1.337 27 Q HN 0.722 nan 8.270 nan 0.000 0.450 28 T N 0.919 115.575 114.554 0.169 0.000 2.879 28 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 28 T C -0.583 173.822 174.700 -0.492 0.000 0.993 28 T CA -0.701 61.372 62.100 -0.045 0.000 0.975 28 T CB 1.316 70.161 68.868 -0.037 0.000 0.981 28 T HN 0.471 nan 8.240 nan 0.000 0.439 29 V N 0.955 120.298 119.914 -0.951 0.000 2.769 29 V HA 0.859 4.978 4.120 -0.000 0.000 0.312 29 V C -1.749 173.695 176.094 -1.084 0.000 1.058 29 V CA -1.033 60.644 62.300 -1.038 0.000 0.952 29 V CB 1.288 32.464 31.823 -1.079 0.000 1.019 29 V HN 0.818 nan 8.190 nan 0.000 0.445 30 Y N 0.921 120.981 120.300 -0.400 0.000 2.406 30 Y HA 0.772 5.322 4.550 -0.000 0.000 0.340 30 Y C -0.056 175.788 175.900 -0.094 0.000 0.975 30 Y CA -0.568 57.412 58.100 -0.200 0.000 1.056 30 Y CB 2.070 40.391 38.460 -0.232 0.000 1.210 30 Y HN 0.898 nan 8.280 nan 0.000 0.448 31 E N 5.008 125.346 120.200 0.231 0.000 2.292 31 E HA 0.738 5.088 4.350 -0.000 0.000 0.272 31 E C -1.383 175.367 176.600 0.250 0.000 0.881 31 E CA -0.877 55.706 56.400 0.304 0.000 0.754 31 E CB 1.679 31.693 29.700 0.524 0.000 1.201 31 E HN 0.753 nan 8.360 nan 0.000 0.425 32 M N 0.513 120.264 119.600 0.251 0.000 2.664 32 M HA 0.603 5.083 4.480 -0.000 0.000 0.279 32 M C -1.303 175.134 176.300 0.228 0.000 1.275 32 M CA -0.851 54.518 55.300 0.115 0.000 0.829 32 M CB 2.306 34.897 32.600 -0.015 0.000 1.727 32 M HN 0.222 nan 8.290 nan 0.000 0.459 33 T N 1.447 116.083 114.554 0.137 0.000 2.812 33 T HA 0.674 5.024 4.350 -0.000 0.000 0.282 33 T C -0.804 173.921 174.700 0.043 0.000 0.990 33 T CA -0.550 61.636 62.100 0.144 0.000 0.960 33 T CB 1.871 70.862 68.868 0.205 0.000 0.948 33 T HN 0.499 nan 8.240 nan 0.000 0.438 34 V N 2.111 122.045 119.914 0.033 0.000 2.628 34 V HA 0.627 4.746 4.120 -0.000 0.000 0.306 34 V C -0.229 175.853 176.094 -0.020 0.000 1.045 34 V CA -0.873 61.431 62.300 0.008 0.000 0.905 34 V CB 1.837 33.674 31.823 0.023 0.000 0.997 34 V HN 1.082 nan 8.190 nan 0.000 0.436 35 C N 5.158 124.435 119.300 -0.037 0.000 2.441 35 C HA 0.850 5.310 4.460 -0.000 0.000 0.318 35 C C -0.644 174.292 174.990 -0.090 0.000 1.222 35 C CA -0.163 58.819 59.018 -0.059 0.000 1.474 35 C CB 0.711 28.422 27.740 -0.048 0.000 2.125 35 C HN 0.725 nan 8.230 nan 0.000 0.479 36 V N 7.472 127.301 119.914 -0.142 0.000 2.483 36 V HA 0.511 4.631 4.120 -0.000 0.000 0.297 36 V C -0.466 175.454 176.094 -0.291 0.000 1.027 36 V CA -0.302 61.864 62.300 -0.224 0.000 0.855 36 V CB 1.490 33.122 31.823 -0.318 0.000 0.995 36 V HN 0.786 nan 8.190 nan 0.000 0.424 37 L N 5.969 127.053 121.223 -0.232 0.000 2.356 37 L HA 0.645 4.984 4.340 -0.000 0.000 0.277 37 L C -0.694 176.044 176.870 -0.219 0.000 0.996 37 L CA -0.500 54.204 54.840 -0.227 0.000 0.822 37 L CB 1.876 43.893 42.059 -0.069 0.000 1.256 37 L HN 0.389 nan 8.230 nan 0.000 0.413 38 L N 2.501 123.500 121.223 -0.374 0.000 2.334 38 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 38 L C -0.188 176.662 176.870 -0.033 0.000 1.036 38 L CA -0.589 54.075 54.840 -0.292 0.000 0.807 38 L CB 1.857 43.651 42.059 -0.442 0.000 1.231 38 L HN 0.618 nan 8.230 nan 0.000 0.438 39 E N 0.326 120.521 120.200 -0.007 0.000 2.312 39 E HA 0.786 5.136 4.350 -0.000 0.000 0.267 39 E C -0.384 176.230 176.600 0.024 0.000 0.894 39 E CA -0.610 55.840 56.400 0.083 0.000 0.773 39 E CB 2.793 32.575 29.700 0.136 0.000 1.241 39 E HN 0.785 nan 8.360 nan 0.000 0.432 40 G N 0.914 109.754 108.800 0.067 0.000 2.399 40 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.256 40 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.256 40 G C -1.355 173.615 174.900 0.116 0.000 1.236 40 G CA -0.881 44.224 45.100 0.009 0.000 0.914 40 G HN 0.440 nan 8.290 nan 0.000 0.482 41 E N 1.213 121.476 120.200 0.105 0.000 1.972 41 E HA 0.313 4.663 4.350 -0.000 0.000 0.292 41 E C 0.975 177.692 176.600 0.195 0.000 1.193 41 E CA 0.015 56.527 56.400 0.186 0.000 1.228 41 E CB -0.186 29.644 29.700 0.216 0.000 1.167 41 E HN 0.512 nan 8.360 nan 0.000 0.479 42 I N -1.507 119.163 120.570 0.167 0.000 4.154 42 I HA 0.088 4.258 4.170 -0.000 0.000 0.334 42 I C 1.646 177.877 176.117 0.189 0.000 1.371 42 I CA -0.344 61.049 61.300 0.155 0.000 1.110 42 I CB 0.234 38.324 38.000 0.150 0.000 1.085 42 I HN 0.079 nan 8.210 nan 0.000 0.398 43 E N 2.220 122.519 120.200 0.166 0.000 2.204 43 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 43 E C 1.696 178.403 176.600 0.178 0.000 0.990 43 E CA 2.092 58.601 56.400 0.180 0.000 0.821 43 E CB -0.917 28.826 29.700 0.073 0.000 0.750 43 E HN 0.663 nan 8.360 nan 0.000 0.477 44 T N -0.249 114.363 114.554 0.096 0.000 3.035 44 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 44 T C 2.113 176.821 174.700 0.013 0.000 1.109 44 T CA 1.226 63.356 62.100 0.050 0.000 1.119 44 T CB -0.392 68.486 68.868 0.017 0.000 0.900 44 T HN 0.289 nan 8.240 nan 0.000 0.503 45 S N 0.529 116.212 115.700 -0.029 0.000 2.419 45 S HA -0.114 4.355 4.470 -0.000 0.000 0.233 45 S C 1.691 176.158 174.600 -0.222 0.000 1.016 45 S CA 0.550 58.641 58.200 -0.183 0.000 0.974 45 S CB -0.892 62.095 63.200 -0.355 0.000 0.786 45 S HN 0.652 nan 8.310 nan 0.000 0.492 46 Y N 2.510 122.768 120.300 -0.070 0.000 2.269 46 Y HA 0.068 4.618 4.550 -0.000 0.000 0.294 46 Y C 3.252 179.130 175.900 -0.037 0.000 1.120 46 Y CA 1.231 59.300 58.100 -0.053 0.000 1.159 46 Y CB -0.740 37.694 38.460 -0.042 0.000 1.024 46 Y HN 0.523 nan 8.280 nan 0.000 0.532 47 T N -3.370 111.267 114.554 0.139 0.000 3.051 47 T HA 0.083 4.433 4.350 -0.000 0.000 0.255 47 T C 1.213 175.933 174.700 0.032 0.000 1.085 47 T CA 0.563 62.706 62.100 0.073 0.000 1.109 47 T CB 0.131 69.033 68.868 0.058 0.000 0.921 47 T HN -0.074 nan 8.240 nan 0.000 0.488 48 K N 0.615 121.025 120.400 0.016 0.000 2.501 48 K HA 0.641 4.961 4.320 -0.000 0.000 0.204 48 K C 0.833 177.420 176.600 -0.021 0.000 1.067 48 K CA 0.330 56.616 56.287 -0.002 0.000 1.060 48 K CB 0.601 33.100 32.500 -0.002 0.000 0.873 48 K HN 0.399 nan 8.250 nan 0.000 0.540 49 A N 1.798 124.597 122.820 -0.036 0.000 2.832 49 A HA -0.214 4.106 4.320 -0.000 0.000 0.280 49 A C -0.041 177.505 177.584 -0.063 0.000 1.464 49 A CA 1.190 53.193 52.037 -0.057 0.000 0.804 49 A CB -1.984 16.991 19.000 -0.042 0.000 1.020 49 A HN 0.288 nan 8.150 nan 0.000 0.563 50 D N -0.014 120.346 120.400 -0.066 0.000 2.494 50 D HA 0.365 5.005 4.640 -0.000 0.000 0.217 50 D C 1.001 177.245 176.300 -0.093 0.000 1.153 50 D CA -0.337 53.624 54.000 -0.065 0.000 0.954 50 D CB -0.092 40.679 40.800 -0.048 0.000 1.034 50 D HN 0.291 nan 8.370 nan 0.000 0.518 51 N N 0.722 119.366 118.700 -0.093 0.000 2.512 51 N HA -0.136 4.603 4.740 -0.000 0.000 0.183 51 N C 1.765 177.221 175.510 -0.090 0.000 1.073 51 N CA 0.406 53.391 53.050 -0.109 0.000 0.911 51 N CB 0.035 38.467 38.487 -0.092 0.000 0.964 51 N HN 0.441 nan 8.380 nan 0.000 0.447 52 S N -0.035 115.619 115.700 -0.077 0.000 2.440 52 S HA -0.129 4.340 4.470 -0.000 0.000 0.238 52 S C 1.817 176.354 174.600 -0.106 0.000 1.010 52 S CA 1.300 59.454 58.200 -0.076 0.000 0.972 52 S CB -0.637 62.521 63.200 -0.071 0.000 0.774 52 S HN 0.187 nan 8.310 nan 0.000 0.501 53 V N -1.481 118.363 119.914 -0.116 0.000 3.649 53 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 53 V C 0.616 176.737 176.094 0.045 0.000 1.281 53 V CA -0.327 61.899 62.300 -0.123 0.000 1.143 53 V CB -1.000 30.778 31.823 -0.075 0.000 0.892 53 V HN 0.463 nan 8.190 nan 0.000 0.441 54 I N 1.530 122.068 120.570 -0.054 0.000 2.312 54 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 54 I C -0.144 175.982 176.117 0.015 0.000 1.031 54 I CA -0.509 60.745 61.300 -0.077 0.000 1.293 54 I CB 1.617 39.486 38.000 -0.218 0.000 1.403 54 I HN -0.067 nan 8.210 nan 0.000 0.484 55 V N 7.286 127.240 119.914 0.068 0.000 2.415 55 V HA 0.175 4.294 4.120 -0.000 0.000 0.267 55 V C 0.976 177.134 176.094 0.107 0.000 1.042 55 V CA -0.549 61.735 62.300 -0.027 0.000 1.000 55 V CB 0.583 32.231 31.823 -0.291 0.000 1.015 55 V HN 0.868 nan 8.190 nan 0.000 0.478 56 A N 4.415 127.282 122.820 0.080 0.000 2.565 56 A HA 0.185 4.505 4.320 -0.000 0.000 0.237 56 A C 1.756 179.399 177.584 0.100 0.000 1.053 56 A CA 0.594 52.690 52.037 0.097 0.000 0.755 56 A CB 0.087 19.126 19.000 0.065 0.000 0.980 56 A HN 1.131 nan 8.150 nan 0.000 0.506 57 T N -0.328 114.293 114.554 0.112 0.000 2.881 57 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 57 T C 1.233 175.957 174.700 0.040 0.000 1.068 57 T CA 2.012 64.133 62.100 0.034 0.000 1.131 57 T CB -0.437 68.454 68.868 0.037 0.000 0.871 57 T HN 0.737 nan 8.240 nan 0.000 0.479 58 D N 1.105 121.542 120.400 0.062 0.000 2.144 58 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 58 D C 2.230 178.588 176.300 0.096 0.000 0.984 58 D CA 1.293 55.337 54.000 0.074 0.000 0.834 58 D CB -0.251 40.589 40.800 0.066 0.000 0.955 58 D HN 0.441 nan 8.370 nan 0.000 0.465 59 S N -0.482 115.279 115.700 0.101 0.000 2.383 59 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 59 S C 2.050 176.760 174.600 0.184 0.000 1.026 59 S CA 0.523 58.806 58.200 0.137 0.000 0.981 59 S CB -0.227 63.057 63.200 0.140 0.000 0.818 59 S HN 0.345 nan 8.310 nan 0.000 0.472 60 I N 1.696 122.354 120.570 0.147 0.000 2.226 60 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 60 I C 2.560 178.764 176.117 0.145 0.000 1.100 60 I CA 1.266 62.669 61.300 0.171 0.000 1.374 60 I CB -0.310 37.620 38.000 -0.116 0.000 1.057 60 I HN 0.259 nan 8.210 nan 0.000 0.413 61 K N 1.167 121.616 120.400 0.082 0.000 2.009 61 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 61 K C 1.966 178.652 176.600 0.144 0.000 1.049 61 K CA 1.956 58.287 56.287 0.073 0.000 0.929 61 K CB -0.103 32.468 32.500 0.118 0.000 0.714 61 K HN 0.260 nan 8.250 nan 0.000 0.440 62 N N 0.288 119.105 118.700 0.195 0.000 2.104 62 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 62 N C 1.730 177.343 175.510 0.171 0.000 1.024 62 N CA 1.931 55.115 53.050 0.224 0.000 0.853 62 N CB -0.827 37.754 38.487 0.157 0.000 1.008 62 N HN 0.284 nan 8.380 nan 0.000 0.424 63 T N 1.718 116.352 114.554 0.134 0.000 2.788 63 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 63 T C 2.115 176.819 174.700 0.007 0.000 1.044 63 T CA 0.611 62.733 62.100 0.037 0.000 1.139 63 T CB -0.168 68.747 68.868 0.078 0.000 0.867 63 T HN 0.193 nan 8.240 nan 0.000 0.454 64 I N -0.138 120.455 120.570 0.038 0.000 2.163 64 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 64 I C 2.156 178.265 176.117 -0.014 0.000 1.085 64 I CA 1.526 62.809 61.300 -0.029 0.000 1.347 64 I CB -0.413 37.493 38.000 -0.156 0.000 1.044 64 I HN 0.209 nan 8.210 nan 0.000 0.408 65 Y N 0.600 120.965 120.300 0.109 0.000 2.145 65 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 65 Y C 2.400 178.334 175.900 0.056 0.000 1.145 65 Y CA 1.374 59.524 58.100 0.083 0.000 1.148 65 Y CB -0.675 37.822 38.460 0.062 0.000 0.981 65 Y HN 0.064 nan 8.280 nan 0.000 0.507 66 I N -0.823 119.851 120.570 0.173 0.000 2.226 66 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 66 I C 2.176 178.311 176.117 0.031 0.000 1.100 66 I CA 1.788 63.128 61.300 0.068 0.000 1.374 66 I CB -0.651 37.352 38.000 0.005 0.000 1.057 66 I HN 0.181 nan 8.210 nan 0.000 0.413 67 T N 0.647 115.209 114.554 0.013 0.000 2.746 67 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 67 T C 2.073 176.908 174.700 0.226 0.000 1.039 67 T CA 1.376 63.497 62.100 0.035 0.000 1.142 67 T CB -0.346 68.479 68.868 -0.073 0.000 0.866 67 T HN 0.476 nan 8.240 nan 0.000 0.444 68 A N 1.669 124.657 122.820 0.280 0.000 1.933 68 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 68 A C 2.188 179.787 177.584 0.025 0.000 1.175 68 A CA 1.981 54.063 52.037 0.075 0.000 0.628 68 A CB -0.486 18.493 19.000 -0.035 0.000 0.814 68 A HN 0.363 nan 8.150 nan 0.000 0.444 69 K N 0.099 120.538 120.400 0.066 0.000 2.057 69 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 69 K C 1.800 178.412 176.600 0.021 0.000 1.049 69 K CA 1.972 58.284 56.287 0.041 0.000 0.931 69 K CB -0.293 32.237 32.500 0.051 0.000 0.714 69 K HN 0.598 nan 8.250 nan 0.000 0.440 70 Q N -0.202 119.610 119.800 0.021 0.000 2.319 70 Q HA 0.184 4.524 4.340 -0.000 0.000 0.202 70 Q C -0.486 175.517 176.000 0.005 0.000 0.896 70 Q CA -0.077 55.728 55.803 0.003 0.000 0.942 70 Q CB 0.550 29.279 28.738 -0.016 0.000 1.083 70 Q HN 0.247 nan 8.270 nan 0.000 0.510 71 N N 0.652 119.365 118.700 0.021 0.000 2.525 71 N HA 0.344 5.084 4.740 -0.000 0.000 0.270 71 N C -2.938 172.561 175.510 -0.019 0.000 1.321 71 N CA -1.498 51.566 53.050 0.023 0.000 0.797 71 N CB 1.898 40.434 38.487 0.083 0.000 1.529 71 N HN -0.183 nan 8.380 nan 0.000 0.491 72 P HA 0.014 nan 4.420 nan 0.000 0.268 72 P C 0.884 178.057 177.300 -0.211 0.000 1.205 72 P CA -0.110 62.903 63.100 -0.146 0.000 0.771 72 P CB 0.714 32.340 31.700 -0.124 0.000 0.858 73 V N -0.470 119.163 119.914 -0.468 0.000 3.621 73 V HA 0.168 4.287 4.120 -0.000 0.000 0.285 73 V C 0.499 176.289 176.094 -0.507 0.000 1.346 73 V CA 0.502 62.380 62.300 -0.704 0.000 1.104 73 V CB -0.918 30.364 31.823 -0.903 0.000 0.913 73 V HN 0.636 nan 8.190 nan 0.000 0.432 74 T N -0.458 113.824 114.554 -0.453 0.000 2.876 74 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 74 T C -2.840 171.752 174.700 -0.180 0.000 1.014 74 T CA -1.875 60.024 62.100 -0.334 0.000 0.986 74 T CB 2.065 70.702 68.868 -0.385 0.000 1.021 74 T HN 0.225 nan 8.240 nan 0.000 0.458 75 P HA 0.279 nan 4.420 nan 0.000 0.274 75 P C -1.983 175.224 177.300 -0.155 0.000 1.246 75 P CA -1.666 61.368 63.100 -0.110 0.000 0.795 75 P CB 0.477 32.172 31.700 -0.008 0.000 1.006 76 P HA -0.133 nan 4.420 nan 0.000 0.220 76 P C 1.057 178.248 177.300 -0.182 0.000 1.148 76 P CA 1.379 64.410 63.100 -0.115 0.000 0.803 76 P CB 0.190 31.816 31.700 -0.123 0.000 0.782 77 E N -0.047 119.932 120.200 -0.367 0.000 2.118 77 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 77 E C 1.990 178.269 176.600 -0.535 0.000 0.992 77 E CA 0.819 56.844 56.400 -0.625 0.000 0.804 77 E CB -1.100 27.732 29.700 -1.446 0.000 0.741 77 E HN 0.164 nan 8.360 nan 0.000 0.458 78 L N -0.340 120.633 121.223 -0.417 0.000 2.044 78 L HA -0.033 4.306 4.340 -0.000 0.000 0.205 78 L C 1.998 178.793 176.870 -0.125 0.000 1.075 78 L CA 1.492 56.189 54.840 -0.237 0.000 0.747 78 L CB -0.578 41.403 42.059 -0.130 0.000 0.903 78 L HN 0.132 nan 8.230 nan 0.000 0.435 79 F N 0.647 120.469 119.950 -0.213 0.000 2.126 79 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 79 F C 2.182 177.899 175.800 -0.139 0.000 1.096 79 F CA 1.667 59.567 58.000 -0.167 0.000 1.255 79 F CB -1.030 37.867 39.000 -0.172 0.000 0.997 79 F HN 0.139 nan 8.300 nan 0.000 0.479 80 G N -0.867 107.792 108.800 -0.235 0.000 2.440 80 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 80 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 80 G C 1.839 176.590 174.900 -0.248 0.000 1.154 80 G CA 1.029 45.964 45.100 -0.274 0.000 0.767 80 G HN 0.438 nan 8.290 nan 0.000 0.552 81 S N 0.373 115.943 115.700 -0.216 0.000 2.368 81 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 81 S C 2.289 176.796 174.600 -0.154 0.000 1.029 81 S CA 0.818 58.920 58.200 -0.164 0.000 0.988 81 S CB -0.192 62.904 63.200 -0.173 0.000 0.838 81 S HN 0.394 nan 8.310 nan 0.000 0.462 82 I N 0.917 121.374 120.570 -0.189 0.000 2.179 82 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 82 I C 2.301 178.304 176.117 -0.190 0.000 1.088 82 I CA 0.799 61.998 61.300 -0.168 0.000 1.357 82 I CB -0.327 37.581 38.000 -0.153 0.000 1.051 82 I HN 0.240 nan 8.210 nan 0.000 0.409 83 L N 1.243 122.270 121.223 -0.327 0.000 2.017 83 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 83 L C 2.376 179.255 176.870 0.014 0.000 1.073 83 L CA 2.289 56.973 54.840 -0.260 0.000 0.745 83 L CB -1.358 40.405 42.059 -0.494 0.000 0.894 83 L HN 0.199 nan 8.230 nan 0.000 0.432 84 G N -2.281 106.511 108.800 -0.013 0.000 2.402 84 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 84 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 84 G C 1.456 176.392 174.900 0.061 0.000 1.162 84 G CA 1.123 46.260 45.100 0.062 0.000 0.777 84 G HN 0.423 nan 8.290 nan 0.000 0.539 85 T N 0.003 114.552 114.554 -0.008 0.000 2.746 85 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 85 T C 2.019 176.694 174.700 -0.041 0.000 1.039 85 T CA 1.639 63.724 62.100 -0.024 0.000 1.142 85 T CB -0.345 68.498 68.868 -0.042 0.000 0.866 85 T HN 0.588 nan 8.240 nan 0.000 0.444 86 H N 0.517 119.498 119.070 -0.149 0.000 2.319 86 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 86 H C 1.779 176.959 175.328 -0.246 0.000 1.097 86 H CA 1.823 57.713 56.048 -0.263 0.000 1.285 86 H CB -0.591 28.912 29.762 -0.432 0.000 1.368 86 H HN 0.382 nan 8.280 nan 0.000 0.495 87 F N 0.270 120.125 119.950 -0.158 0.000 2.186 87 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 87 F C 2.527 178.264 175.800 -0.105 0.000 1.090 87 F CA 1.356 59.287 58.000 -0.114 0.000 1.307 87 F CB -0.414 38.575 39.000 -0.017 0.000 1.019 87 F HN 0.351 nan 8.300 nan 0.000 0.489 88 I N -2.236 118.364 120.570 0.049 0.000 2.617 88 I HA -0.077 4.092 4.170 -0.000 0.000 0.256 88 I C 1.786 177.877 176.117 -0.043 0.000 1.167 88 I CA 1.415 62.720 61.300 0.008 0.000 1.469 88 I CB -0.577 37.430 38.000 0.012 0.000 1.098 88 I HN 0.090 nan 8.210 nan 0.000 0.436 89 E N 1.489 121.618 120.200 -0.118 0.000 2.086 89 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 89 E C 1.938 178.397 176.600 -0.235 0.000 0.975 89 E CA 0.734 57.049 56.400 -0.142 0.000 0.813 89 E CB 0.028 29.647 29.700 -0.136 0.000 0.768 89 E HN 0.347 nan 8.360 nan 0.000 0.457 90 K N 0.391 120.522 120.400 -0.448 0.000 2.097 90 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 90 K C -0.244 175.956 176.600 -0.667 0.000 1.050 90 K CA 1.010 56.892 56.287 -0.676 0.000 0.938 90 K CB 0.017 31.810 32.500 -1.178 0.000 0.718 90 K HN -0.012 nan 8.250 nan 0.000 0.442 91 Y N 0.978 121.205 120.300 -0.122 0.000 2.356 91 Y HA 0.300 4.849 4.550 -0.000 0.000 0.334 91 Y C 0.584 176.457 175.900 -0.044 0.000 0.958 91 Y CA -1.062 57.015 58.100 -0.039 0.000 1.196 91 Y CB 1.380 39.797 38.460 -0.072 0.000 1.137 91 Y HN -0.035 nan 8.280 nan 0.000 0.485 92 N N 1.198 119.995 118.700 0.163 0.000 2.104 92 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 92 N C 1.744 177.308 175.510 0.090 0.000 1.024 92 N CA 1.644 54.768 53.050 0.124 0.000 0.853 92 N CB -0.260 38.305 38.487 0.131 0.000 1.008 92 N HN 0.781 nan 8.380 nan 0.000 0.424 93 H N -0.688 118.351 119.070 -0.051 0.000 2.551 93 H HA 0.116 4.672 4.556 -0.000 0.000 0.266 93 H C 0.065 175.071 175.328 -0.537 0.000 0.977 93 H CA -0.017 55.892 56.048 -0.232 0.000 1.163 93 H CB 0.036 29.758 29.762 -0.066 0.000 1.381 93 H HN 0.010 nan 8.280 nan 0.000 0.581 94 I N 3.012 123.125 120.570 -0.761 0.000 2.325 94 I HA 0.052 4.222 4.170 -0.000 0.000 0.291 94 I C 0.504 176.373 176.117 -0.413 0.000 1.019 94 I CA -0.307 60.648 61.300 -0.575 0.000 1.302 94 I CB 0.999 38.804 38.000 -0.324 0.000 1.401 94 I HN 0.318 nan 8.210 nan 0.000 0.485 95 H N 4.426 123.466 119.070 -0.050 0.000 2.986 95 H HA 0.540 5.095 4.556 -0.000 0.000 0.267 95 H C 0.218 175.513 175.328 -0.055 0.000 1.072 95 H CA -0.010 56.020 56.048 -0.029 0.000 1.202 95 H CB 1.301 31.061 29.762 -0.003 0.000 1.535 95 H HN 0.635 nan 8.280 nan 0.000 0.522 96 A N 0.692 123.499 122.820 -0.020 0.000 2.574 96 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 96 A C -1.222 176.176 177.584 -0.309 0.000 1.062 96 A CA -0.158 51.780 52.037 -0.165 0.000 0.686 96 A CB 1.515 20.402 19.000 -0.188 0.000 1.285 96 A HN 0.193 nan 8.150 nan 0.000 0.403 97 A N 1.795 124.375 122.820 -0.400 0.000 2.359 97 A HA 0.736 5.055 4.320 -0.000 0.000 0.303 97 A C -1.179 176.115 177.584 -0.482 0.000 1.066 97 A CA -0.535 51.273 52.037 -0.382 0.000 0.730 97 A CB 0.792 19.705 19.000 -0.145 0.000 1.211 97 A HN 0.815 nan 8.150 nan 0.000 0.439 98 H N 2.156 121.156 119.070 -0.118 0.000 2.595 98 H HA 0.433 4.989 4.556 -0.000 0.000 0.313 98 H C -1.050 174.207 175.328 -0.118 0.000 1.023 98 H CA -0.346 55.643 56.048 -0.098 0.000 1.218 98 H CB 1.378 31.087 29.762 -0.089 0.000 1.403 98 H HN 0.311 nan 8.280 nan 0.000 0.477 99 V N 4.807 124.713 119.914 -0.013 0.000 2.378 99 V HA 0.175 4.295 4.120 -0.000 0.000 0.288 99 V C 0.176 176.242 176.094 -0.046 0.000 1.016 99 V CA -0.863 61.401 62.300 -0.059 0.000 0.840 99 V CB 1.234 32.998 31.823 -0.098 0.000 0.994 99 V HN 0.693 nan 8.190 nan 0.000 0.431 100 N N 5.389 124.061 118.700 -0.047 0.000 2.372 100 N HA 0.657 5.396 4.740 -0.000 0.000 0.291 100 N C -1.034 174.448 175.510 -0.047 0.000 1.024 100 N CA -0.329 52.691 53.050 -0.049 0.000 0.873 100 N CB 2.793 41.252 38.487 -0.046 0.000 1.206 100 N HN 0.524 nan 8.380 nan 0.000 0.486 101 I N 1.651 122.188 120.570 -0.056 0.000 2.466 101 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 101 I C -0.416 175.640 176.117 -0.101 0.000 1.026 101 I CA -0.985 60.283 61.300 -0.053 0.000 1.078 101 I CB 2.267 40.255 38.000 -0.021 0.000 1.249 101 I HN -0.016 nan 8.210 nan 0.000 0.429 102 V N 5.118 124.952 119.914 -0.134 0.000 2.370 102 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 102 V C -0.210 175.632 176.094 -0.421 0.000 1.029 102 V CA -0.473 61.683 62.300 -0.241 0.000 0.870 102 V CB 1.302 32.990 31.823 -0.224 0.000 0.984 102 V HN 0.801 nan 8.190 nan 0.000 0.451 103 C N 5.599 124.673 119.300 -0.376 0.000 2.307 103 C HA 0.514 4.973 4.460 -0.000 0.000 0.340 103 C C 0.285 175.019 174.990 -0.426 0.000 1.275 103 C CA -0.827 57.975 59.018 -0.360 0.000 1.811 103 C CB -0.532 27.076 27.740 -0.219 0.000 2.372 103 C HN 0.788 nan 8.230 nan 0.000 0.531 104 H N 1.781 120.787 119.070 -0.107 0.000 2.467 104 H HA 0.364 4.920 4.556 -0.000 0.000 0.331 104 H C -0.016 175.150 175.328 -0.269 0.000 1.120 104 H CA -0.225 55.704 56.048 -0.200 0.000 1.270 104 H CB 0.946 30.553 29.762 -0.259 0.000 1.466 104 H HN 0.541 nan 8.280 nan 0.000 0.504 105 R N 1.754 122.143 120.500 -0.185 0.000 2.340 105 R HA 0.121 4.461 4.340 -0.000 0.000 0.300 105 R C -0.669 175.450 176.300 -0.302 0.000 1.069 105 R CA 0.036 56.044 56.100 -0.154 0.000 0.984 105 R CB 0.746 31.017 30.300 -0.047 0.000 1.003 105 R HN 0.578 nan 8.270 nan 0.000 0.459 106 W N 2.073 123.387 121.300 0.024 0.000 2.516 106 W HA 0.202 4.861 4.660 -0.000 0.000 0.293 106 W C -0.515 176.077 176.519 0.121 0.000 1.006 106 W CA -0.686 56.676 57.345 0.029 0.000 1.483 106 W CB 2.030 31.387 29.460 -0.172 0.000 1.316 106 W HN 0.381 nan 8.180 nan 0.000 0.411 107 T N 3.290 118.103 114.554 0.433 0.000 2.771 107 T HA 0.225 4.575 4.350 -0.000 0.000 0.291 107 T C 0.352 175.284 174.700 0.386 0.000 0.954 107 T CA -0.567 61.736 62.100 0.339 0.000 1.045 107 T CB 0.736 69.735 68.868 0.218 0.000 0.917 107 T HN 0.248 nan 8.240 nan 0.000 0.484 108 R N 3.633 124.328 120.500 0.326 0.000 2.538 108 R HA 0.113 4.453 4.340 -0.000 0.000 0.282 108 R C 0.221 176.524 176.300 0.005 0.000 1.009 108 R CA 0.103 56.244 56.100 0.069 0.000 1.063 108 R CB 0.241 30.564 30.300 0.038 0.000 0.945 108 R HN 0.617 nan 8.270 nan 0.000 0.414 109 M N 3.113 122.652 119.600 -0.101 0.000 2.238 109 M HA 0.042 4.522 4.480 -0.000 0.000 0.347 109 M C -0.416 175.864 176.300 -0.033 0.000 1.173 109 M CA 0.407 55.675 55.300 -0.053 0.000 1.147 109 M CB 0.856 33.387 32.600 -0.115 0.000 1.547 109 M HN 0.479 nan 8.290 nan 0.000 0.455 110 D N 3.683 124.078 120.400 -0.008 0.000 2.233 110 D HA 0.379 5.019 4.640 -0.000 0.000 0.240 110 D C -0.711 175.586 176.300 -0.006 0.000 1.074 110 D CA -0.146 53.854 54.000 -0.001 0.000 0.838 110 D CB 1.535 42.340 40.800 0.009 0.000 1.124 110 D HN 0.260 nan 8.370 nan 0.000 0.475 111 I N 2.355 122.926 120.570 0.002 0.000 2.382 111 I HA 0.102 4.272 4.170 -0.000 0.000 0.286 111 I C 0.120 176.240 176.117 0.006 0.000 1.002 111 I CA -0.469 60.830 61.300 -0.000 0.000 1.135 111 I CB 1.032 39.038 38.000 0.009 0.000 1.288 111 I HN 0.325 nan 8.210 nan 0.000 0.448 112 D N 5.428 125.829 120.400 0.001 0.000 2.723 112 D HA -0.180 4.460 4.640 -0.000 0.000 0.236 112 D C 1.260 177.561 176.300 0.002 0.000 1.138 112 D CA 1.474 55.475 54.000 0.002 0.000 0.676 112 D CB -0.864 39.938 40.800 0.003 0.000 1.069 112 D HN 1.127 nan 8.370 nan 0.000 0.430 113 G N -0.475 108.327 108.800 0.003 0.000 2.168 113 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 113 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 113 G C 0.173 175.074 174.900 0.001 0.000 0.977 113 G CA 0.908 46.011 45.100 0.004 0.000 0.659 113 G HN 0.513 nan 8.290 nan 0.000 0.533 114 K N 0.380 120.780 120.400 -0.001 0.000 2.378 114 K HA 0.494 4.813 4.320 -0.000 0.000 0.252 114 K C -2.982 173.611 176.600 -0.013 0.000 0.931 114 K CA -2.339 53.942 56.287 -0.009 0.000 0.794 114 K CB 2.683 35.172 32.500 -0.019 0.000 1.181 114 K HN -0.114 nan 8.250 nan 0.000 0.425 115 P HA -0.115 nan 4.420 nan 0.000 0.261 115 P C -0.815 176.444 177.300 -0.068 0.000 1.183 115 P CA 0.304 63.386 63.100 -0.030 0.000 0.761 115 P CB 0.259 31.945 31.700 -0.024 0.000 0.785 116 H N 6.750 125.712 119.070 -0.179 0.000 2.683 116 H HA 0.082 4.638 4.556 -0.000 0.000 0.339 116 H C -1.234 173.907 175.328 -0.312 0.000 1.081 116 H CA -1.597 54.294 56.048 -0.261 0.000 1.432 116 H CB 1.100 30.673 29.762 -0.316 0.000 1.462 116 H HN 0.311 nan 8.280 nan 0.000 0.557 117 P HA -0.101 nan 4.420 nan 0.000 0.223 117 P C 0.335 177.543 177.300 -0.154 0.000 1.151 117 P CA 1.447 64.354 63.100 -0.322 0.000 0.787 117 P CB 0.255 31.776 31.700 -0.299 0.000 0.788 118 H N -4.053 114.976 119.070 -0.068 0.000 3.192 118 H HA 0.457 5.013 4.556 -0.000 0.000 0.247 118 H C -0.851 174.381 175.328 -0.159 0.000 1.203 118 H CA -0.344 55.691 56.048 -0.023 0.000 0.973 118 H CB -0.109 29.710 29.762 0.096 0.000 2.500 118 H HN -0.163 nan 8.280 nan 0.000 0.678 119 S N 0.834 116.244 115.700 -0.484 0.000 2.521 119 S HA 0.679 5.149 4.470 -0.000 0.000 0.295 119 S C -1.449 172.680 174.600 -0.785 0.000 1.098 119 S CA -0.415 57.499 58.200 -0.477 0.000 0.999 119 S CB 0.999 63.900 63.200 -0.499 0.000 1.034 119 S HN 0.285 nan 8.310 nan 0.000 0.483 120 F N 2.793 122.723 119.950 -0.033 0.000 2.599 120 F HA 0.654 5.181 4.527 -0.000 0.000 0.311 120 F C -0.184 175.732 175.800 0.194 0.000 1.076 120 F CA -0.879 57.161 58.000 0.067 0.000 0.937 120 F CB 1.607 40.622 39.000 0.024 0.000 1.282 120 F HN 0.461 nan 8.300 nan 0.000 0.460 121 I N 1.600 122.469 120.570 0.497 0.000 2.545 121 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 121 I C -0.753 175.615 176.117 0.418 0.000 1.040 121 I CA -1.064 60.492 61.300 0.426 0.000 1.068 121 I CB 1.646 39.776 38.000 0.216 0.000 1.251 121 I HN 0.646 nan 8.210 nan 0.000 0.424 122 R N 5.748 126.409 120.500 0.267 0.000 2.429 122 R HA 0.142 4.481 4.340 -0.000 0.000 0.302 122 R C -0.679 175.629 176.300 0.014 0.000 1.268 122 R CA -0.295 55.767 56.100 -0.062 0.000 1.090 122 R CB -0.153 29.956 30.300 -0.318 0.000 1.102 122 R HN 0.548 nan 8.270 nan 0.000 0.522 123 D N 3.579 124.006 120.400 0.046 0.000 2.631 123 D HA 0.142 4.782 4.640 -0.000 0.000 0.227 123 D C -0.962 175.355 176.300 0.028 0.000 1.146 123 D CA 0.197 54.227 54.000 0.051 0.000 1.009 123 D CB -0.311 40.538 40.800 0.081 0.000 1.057 123 D HN 0.619 nan 8.370 nan 0.000 0.509 124 S N 0.770 116.472 115.700 0.002 0.000 3.618 124 S HA -0.151 4.318 4.470 -0.000 0.000 0.741 124 S C 0.158 174.744 174.600 -0.023 0.000 0.965 124 S CA -0.504 57.694 58.200 -0.003 0.000 1.137 124 S CB -0.601 62.608 63.200 0.015 0.000 0.686 124 S HN 0.208 nan 8.310 nan 0.000 0.388 125 E N 0.983 121.174 120.200 -0.015 0.000 2.489 125 E HA 0.151 4.501 4.350 -0.000 0.000 0.193 125 E C 0.901 177.504 176.600 0.005 0.000 1.057 125 E CA 0.640 57.032 56.400 -0.014 0.000 0.866 125 E CB -0.143 29.550 29.700 -0.012 0.000 0.916 125 E HN 0.682 nan 8.360 nan 0.000 0.500 126 E N 1.747 121.957 120.200 0.017 0.000 2.452 126 E HA -0.068 4.282 4.350 -0.000 0.000 0.261 126 E C -0.345 176.280 176.600 0.042 0.000 0.987 126 E CA 0.324 56.748 56.400 0.041 0.000 0.926 126 E CB 0.491 30.234 29.700 0.072 0.000 0.934 126 E HN -0.278 nan 8.360 nan 0.000 0.452 127 K N 3.670 124.093 120.400 0.039 0.000 2.221 127 K HA 0.379 4.698 4.320 -0.000 0.000 0.243 127 K C -0.424 176.206 176.600 0.050 0.000 0.968 127 K CA -0.828 55.456 56.287 -0.005 0.000 0.846 127 K CB 1.665 34.132 32.500 -0.056 0.000 1.141 127 K HN 0.525 nan 8.250 nan 0.000 0.434 128 R N 2.115 122.600 120.500 -0.025 0.000 2.387 128 R HA 0.314 4.654 4.340 -0.000 0.000 0.314 128 R C -0.840 175.393 176.300 -0.111 0.000 0.958 128 R CA -0.341 55.741 56.100 -0.031 0.000 0.846 128 R CB 0.621 30.770 30.300 -0.251 0.000 1.147 128 R HN 0.613 nan 8.270 nan 0.000 0.447 129 N N 2.951 121.592 118.700 -0.098 0.000 2.328 129 N HA 0.442 5.181 4.740 -0.000 0.000 0.299 129 N C -1.031 174.391 175.510 -0.147 0.000 1.179 129 N CA -0.639 52.333 53.050 -0.129 0.000 0.793 129 N CB 2.437 40.852 38.487 -0.120 0.000 1.366 129 N HN 0.397 nan 8.380 nan 0.000 0.493 130 V N -2.062 117.774 119.914 -0.129 0.000 3.007 130 V HA 0.558 4.678 4.120 -0.000 0.000 0.311 130 V C -0.919 175.117 176.094 -0.096 0.000 1.120 130 V CA -0.849 61.376 62.300 -0.125 0.000 0.980 130 V CB 2.233 33.979 31.823 -0.129 0.000 1.033 130 V HN 0.715 nan 8.190 nan 0.000 0.429 131 Q N 1.958 121.711 119.800 -0.079 0.000 2.320 131 Q HA 0.701 5.041 4.340 -0.000 0.000 0.268 131 Q C -2.074 173.914 176.000 -0.020 0.000 1.023 131 Q CA -0.555 55.220 55.803 -0.047 0.000 0.744 131 Q CB 2.192 30.904 28.738 -0.043 0.000 1.246 131 Q HN 0.840 nan 8.270 nan 0.000 0.462 132 V N 4.566 124.468 119.914 -0.021 0.000 2.350 132 V HA 0.315 4.435 4.120 -0.000 0.000 0.285 132 V C -0.791 175.310 176.094 0.012 0.000 1.014 132 V CA -0.724 61.568 62.300 -0.014 0.000 0.831 132 V CB 1.605 33.387 31.823 -0.068 0.000 1.000 132 V HN 0.747 nan 8.190 nan 0.000 0.433 133 D N 4.308 124.737 120.400 0.048 0.000 2.373 133 D HA 0.332 4.972 4.640 -0.000 0.000 0.227 133 D C -0.427 175.868 176.300 -0.008 0.000 1.091 133 D CA -0.123 53.911 54.000 0.056 0.000 0.840 133 D CB 2.431 43.331 40.800 0.166 0.000 1.060 133 D HN 0.257 nan 8.370 nan 0.000 0.502 134 V N 2.946 122.807 119.914 -0.088 0.000 2.333 134 V HA 0.224 4.344 4.120 -0.000 0.000 0.274 134 V C 0.292 176.333 176.094 -0.088 0.000 1.028 134 V CA -0.639 61.624 62.300 -0.062 0.000 0.851 134 V CB 1.549 33.339 31.823 -0.055 0.000 1.000 134 V HN 0.231 nan 8.190 nan 0.000 0.456 135 V N 4.367 124.264 119.914 -0.029 0.000 2.407 135 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 135 V C 0.254 176.355 176.094 0.013 0.000 1.018 135 V CA -0.764 61.528 62.300 -0.012 0.000 0.842 135 V CB 1.680 33.511 31.823 0.014 0.000 0.996 135 V HN 0.948 nan 8.190 nan 0.000 0.426 136 E N 3.220 123.437 120.200 0.029 0.000 2.465 136 E HA 0.308 4.658 4.350 -0.000 0.000 0.260 136 E C 1.352 177.961 176.600 0.015 0.000 0.980 136 E CA 1.232 57.655 56.400 0.037 0.000 0.927 136 E CB 0.452 30.206 29.700 0.091 0.000 0.934 136 E HN 1.048 nan 8.360 nan 0.000 0.459 137 G N 4.432 113.240 108.800 0.013 0.000 2.234 137 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 137 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 137 G C 0.567 175.474 174.900 0.012 0.000 0.987 137 G CA 0.567 45.670 45.100 0.005 0.000 0.625 137 G HN 0.555 nan 8.290 nan 0.000 0.532 138 K N 0.347 120.759 120.400 0.019 0.000 2.564 138 K HA 0.475 4.795 4.320 -0.000 0.000 0.201 138 K C 1.285 177.907 176.600 0.038 0.000 1.086 138 K CA 0.598 56.900 56.287 0.025 0.000 1.062 138 K CB 1.008 33.521 32.500 0.022 0.000 0.849 138 K HN 1.593 nan 8.250 nan 0.000 0.529 139 G N 2.092 110.919 108.800 0.045 0.000 2.525 139 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.248 139 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.248 139 G C -0.534 174.411 174.900 0.075 0.000 1.238 139 G CA -0.466 44.676 45.100 0.070 0.000 0.926 139 G HN 0.176 nan 8.290 nan 0.000 0.574 140 I N 1.110 121.754 120.570 0.124 0.000 2.468 140 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 140 I C -1.363 174.860 176.117 0.178 0.000 1.039 140 I CA -0.653 60.731 61.300 0.140 0.000 1.074 140 I CB 2.079 40.176 38.000 0.162 0.000 1.228 140 I HN 0.299 nan 8.210 nan 0.000 0.436 141 D N 8.052 128.522 120.400 0.117 0.000 2.329 141 D HA 0.519 5.159 4.640 -0.000 0.000 0.232 141 D C -0.350 176.028 176.300 0.129 0.000 1.088 141 D CA -0.000 54.061 54.000 0.102 0.000 0.835 141 D CB 2.165 43.006 40.800 0.068 0.000 1.078 141 D HN 0.308 nan 8.370 nan 0.000 0.495 142 I N 2.005 122.694 120.570 0.199 0.000 2.406 142 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 142 I C 0.096 176.389 176.117 0.294 0.000 0.999 142 I CA -0.756 60.679 61.300 0.225 0.000 1.124 142 I CB 1.696 39.847 38.000 0.252 0.000 1.289 142 I HN -0.116 nan 8.210 nan 0.000 0.441 143 K N 4.499 124.975 120.400 0.126 0.000 2.358 143 K HA 0.550 4.870 4.320 -0.000 0.000 0.260 143 K C -0.862 175.670 176.600 -0.113 0.000 0.956 143 K CA -0.448 55.844 56.287 0.008 0.000 0.834 143 K CB 2.131 34.596 32.500 -0.058 0.000 1.102 143 K HN 0.477 nan 8.250 nan 0.000 0.431 144 S N 1.090 116.587 115.700 -0.337 0.000 2.549 144 S HA 0.593 5.062 4.470 -0.000 0.000 0.297 144 S C -0.712 173.172 174.600 -1.193 0.000 1.115 144 S CA -0.792 57.029 58.200 -0.632 0.000 1.059 144 S CB 1.488 64.363 63.200 -0.541 0.000 1.046 144 S HN 0.703 nan 8.310 nan 0.000 0.506 145 S N 1.048 116.263 115.700 -0.809 0.000 2.596 145 S HA 0.776 5.245 4.470 -0.000 0.000 0.270 145 S C -1.450 173.068 174.600 -0.138 0.000 1.155 145 S CA -1.091 56.712 58.200 -0.663 0.000 0.827 145 S CB 0.595 63.589 63.200 -0.343 0.000 1.130 145 S HN 0.605 nan 8.310 nan 0.000 0.467 146 L N -0.250 121.032 121.223 0.098 0.000 2.346 146 L HA 1.012 5.352 4.340 -0.000 0.000 0.274 146 L C -0.279 176.637 176.870 0.077 0.000 1.007 146 L CA -0.573 54.405 54.840 0.230 0.000 0.818 146 L CB 1.746 44.027 42.059 0.369 0.000 1.284 146 L HN 1.001 nan 8.230 nan 0.000 0.424 147 S N -0.341 115.396 115.700 0.062 0.000 2.618 147 S HA 0.816 5.286 4.470 -0.000 0.000 0.277 147 S C 0.461 175.075 174.600 0.022 0.000 1.138 147 S CA -0.276 57.934 58.200 0.017 0.000 0.844 147 S CB 1.238 64.429 63.200 -0.014 0.000 1.127 147 S HN 2.161 nan 8.310 nan 0.000 0.474 148 G N -0.199 108.603 108.800 0.004 0.000 2.160 148 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.251 148 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.251 148 G C -0.253 174.646 174.900 -0.000 0.000 1.008 148 G CA 0.338 45.438 45.100 -0.000 0.000 0.724 148 G HN 1.402 nan 8.290 nan 0.000 0.514 149 L N 2.176 123.396 121.223 -0.005 0.000 2.282 149 L HA 0.665 5.005 4.340 -0.000 0.000 0.287 149 L C 0.359 177.186 176.870 -0.071 0.000 1.075 149 L CA -0.269 54.556 54.840 -0.024 0.000 0.839 149 L CB 0.551 42.600 42.059 -0.017 0.000 1.219 149 L HN 0.068 nan 8.230 nan 0.000 0.434 150 T N 5.525 120.040 114.554 -0.067 0.000 2.767 150 T HA 0.632 4.982 4.350 -0.000 0.000 0.288 150 T C -0.257 174.368 174.700 -0.125 0.000 0.963 150 T CA -0.219 61.831 62.100 -0.084 0.000 1.019 150 T CB 0.973 69.817 68.868 -0.039 0.000 0.923 150 T HN 0.555 nan 8.240 nan 0.000 0.468 151 V N 2.202 121.990 119.914 -0.211 0.000 3.130 151 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 151 V C -1.184 174.815 176.094 -0.158 0.000 1.158 151 V CA -1.210 60.923 62.300 -0.278 0.000 1.029 151 V CB 2.148 33.563 31.823 -0.680 0.000 1.057 151 V HN 0.800 nan 8.190 nan 0.000 0.436 152 L N 2.105 123.339 121.223 0.018 0.000 2.482 152 L HA 0.749 5.089 4.340 -0.000 0.000 0.263 152 L C -0.886 176.126 176.870 0.235 0.000 0.957 152 L CA -0.501 54.405 54.840 0.109 0.000 0.836 152 L CB 2.050 44.059 42.059 -0.083 0.000 1.324 152 L HN 1.056 nan 8.230 nan 0.000 0.406 153 K N 1.253 121.751 120.400 0.164 0.000 2.316 153 K HA 0.493 4.813 4.320 -0.000 0.000 0.251 153 K C -0.103 176.425 176.600 -0.120 0.000 0.934 153 K CA -0.279 55.988 56.287 -0.034 0.000 0.802 153 K CB 1.958 34.309 32.500 -0.249 0.000 1.171 153 K HN 0.530 nan 8.250 nan 0.000 0.426 154 S N 0.732 116.361 115.700 -0.117 0.000 2.524 154 S HA 0.016 4.486 4.470 -0.000 0.000 0.216 154 S C 0.664 175.203 174.600 -0.101 0.000 0.987 154 S CA 0.361 58.474 58.200 -0.146 0.000 0.909 154 S CB 0.051 63.184 63.200 -0.111 0.000 0.781 154 S HN 0.782 nan 8.310 nan 0.000 0.521 155 T N 0.356 114.865 114.554 -0.075 0.000 2.665 155 T HA 0.439 4.789 4.350 -0.000 0.000 0.303 155 T C -1.478 173.192 174.700 -0.050 0.000 1.334 155 T CA -0.398 61.684 62.100 -0.031 0.000 1.011 155 T CB 0.477 69.347 68.868 0.002 0.000 1.573 155 T HN 0.029 nan 8.240 nan 0.000 0.492 156 N N 0.330 119.023 118.700 -0.010 0.000 2.754 156 N HA -0.119 4.621 4.740 -0.000 0.000 0.248 156 N C -1.061 174.417 175.510 -0.053 0.000 1.093 156 N CA 1.375 54.413 53.050 -0.021 0.000 0.699 156 N CB -1.245 37.209 38.487 -0.054 0.000 1.016 156 N HN 0.618 nan 8.380 nan 0.000 0.552 157 S N -0.445 115.249 115.700 -0.011 0.000 2.538 157 S HA 0.672 5.142 4.470 -0.000 0.000 0.288 157 S C -0.896 173.756 174.600 0.086 0.000 1.108 157 S CA -0.582 57.619 58.200 0.002 0.000 0.971 157 S CB 1.329 64.511 63.200 -0.029 0.000 1.041 157 S HN 0.201 nan 8.310 nan 0.000 0.483 158 Q N 2.032 121.894 119.800 0.104 0.000 2.451 158 Q HA 0.628 4.968 4.340 -0.000 0.000 0.281 158 Q C -1.879 174.213 176.000 0.154 0.000 1.099 158 Q CA -0.817 55.078 55.803 0.154 0.000 0.806 158 Q CB 2.505 31.379 28.738 0.226 0.000 1.419 158 Q HN 0.630 nan 8.270 nan 0.000 0.427 159 F N 3.098 123.008 119.950 -0.067 0.000 3.287 159 F HA 0.418 4.945 4.527 0.000 0.000 0.379 159 F C -1.973 173.843 175.800 0.027 0.000 1.268 159 F CA -0.393 57.545 58.000 -0.103 0.000 1.220 159 F CB 0.848 39.814 39.000 -0.055 0.000 1.687 159 F HN 0.618 nan 8.300 nan 0.000 0.648 160 W N 2.832 123.809 121.300 -0.538 0.000 3.042 160 W HA 0.631 5.290 4.660 -0.001 0.000 0.342 160 W C 0.381 176.577 176.519 -0.539 0.000 1.240 160 W CA -1.385 55.578 57.345 -0.638 0.000 1.166 160 W CB 1.108 29.961 29.460 -1.012 0.000 1.469 160 W HN 1.102 nan 8.180 nan 0.000 0.579 161 G N 0.901 109.587 108.800 -0.189 0.000 2.143 161 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 161 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 161 G C -0.375 174.341 174.900 -0.306 0.000 0.991 161 G CA 0.409 45.417 45.100 -0.154 0.000 0.689 161 G HN 0.870 nan 8.290 nan 0.000 0.522 162 F N -1.125 118.630 119.950 -0.325 0.000 2.368 162 F HA 0.759 5.286 4.527 -0.000 0.000 0.315 162 F C 0.856 176.600 175.800 -0.092 0.000 1.145 162 F CA -1.987 55.863 58.000 -0.251 0.000 1.095 162 F CB 0.554 39.359 39.000 -0.324 0.000 1.286 162 F HN 0.105 nan 8.300 nan 0.000 0.530 163 L N 2.311 123.642 121.223 0.179 0.000 2.540 163 L HA 0.219 4.558 4.340 -0.000 0.000 0.276 163 L C -0.357 176.609 176.870 0.160 0.000 1.212 163 L CA 0.301 55.212 54.840 0.118 0.000 0.893 163 L CB 0.159 42.291 42.059 0.122 0.000 1.138 163 L HN 0.695 nan 8.230 nan 0.000 0.491 164 R N 4.162 124.701 120.500 0.065 0.000 2.439 164 R HA 0.423 4.763 4.340 -0.000 0.000 0.310 164 R C -1.302 175.047 176.300 0.081 0.000 0.955 164 R CA -0.754 55.392 56.100 0.077 0.000 0.853 164 R CB 1.559 31.851 30.300 -0.014 0.000 1.171 164 R HN 0.771 nan 8.270 nan 0.000 0.449 165 D N 0.454 120.923 120.400 0.114 0.000 3.158 165 D HA -0.031 4.609 4.640 -0.000 0.000 0.314 165 D C 0.561 176.908 176.300 0.079 0.000 1.308 165 D CA -0.633 53.429 54.000 0.104 0.000 1.001 165 D CB 0.106 40.996 40.800 0.151 0.000 1.389 165 D HN 0.348 nan 8.370 nan 0.000 0.595 166 E N -0.511 119.700 120.200 0.019 0.000 2.516 166 E HA -0.120 4.229 4.350 -0.000 0.000 0.199 166 E C 0.523 176.971 176.600 -0.254 0.000 1.069 166 E CA 0.756 57.071 56.400 -0.141 0.000 0.876 166 E CB -0.505 29.044 29.700 -0.251 0.000 0.843 166 E HN 0.572 nan 8.360 nan 0.000 0.530 167 Y N 1.176 121.500 120.300 0.039 0.000 2.458 167 Y HA 0.202 4.751 4.550 -0.000 0.000 0.256 167 Y C 0.538 176.469 175.900 0.052 0.000 1.159 167 Y CA 0.130 58.254 58.100 0.040 0.000 1.261 167 Y CB 0.791 39.274 38.460 0.038 0.000 1.119 167 Y HN -0.157 nan 8.280 nan 0.000 0.524 168 T N 0.056 114.714 114.554 0.173 0.000 2.767 168 T HA 0.207 4.557 4.350 -0.000 0.000 0.284 168 T C 1.097 175.870 174.700 0.122 0.000 0.973 168 T CA -0.065 62.137 62.100 0.170 0.000 0.996 168 T CB 1.304 70.298 68.868 0.209 0.000 0.927 168 T HN 0.341 nan 8.240 nan 0.000 0.456 169 T N 0.467 115.087 114.554 0.110 0.000 2.959 169 T HA 0.219 4.569 4.350 -0.000 0.000 0.254 169 T C 0.609 175.365 174.700 0.094 0.000 1.003 169 T CA -0.437 61.709 62.100 0.077 0.000 0.950 169 T CB -0.103 68.789 68.868 0.039 0.000 1.090 169 T HN 0.322 nan 8.240 nan 0.000 0.503 170 L N 2.951 124.254 121.223 0.133 0.000 2.455 170 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 170 L C -0.103 176.922 176.870 0.258 0.000 1.174 170 L CA -0.132 54.789 54.840 0.136 0.000 0.869 170 L CB 0.198 42.297 42.059 0.066 0.000 1.130 170 L HN 0.060 nan 8.230 nan 0.000 0.474 171 K N 4.548 125.053 120.400 0.176 0.000 2.298 171 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 171 K C -0.192 176.565 176.600 0.262 0.000 1.032 171 K CA -0.308 56.092 56.287 0.189 0.000 0.958 171 K CB 0.463 33.041 32.500 0.130 0.000 0.978 171 K HN 0.613 nan 8.250 nan 0.000 0.472 172 E N 1.103 121.407 120.200 0.172 0.000 2.442 172 E HA -0.036 4.313 4.350 -0.000 0.000 0.262 172 E C -0.206 176.349 176.600 -0.076 0.000 1.004 172 E CA 0.514 56.900 56.400 -0.022 0.000 0.928 172 E CB 0.874 30.383 29.700 -0.319 0.000 0.937 172 E HN 0.356 nan 8.360 nan 0.000 0.446 173 T N 2.264 116.706 114.554 -0.186 0.000 2.912 173 T HA 0.265 4.615 4.350 -0.000 0.000 0.299 173 T C -0.612 174.034 174.700 -0.090 0.000 1.052 173 T CA -0.665 61.453 62.100 0.030 0.000 0.996 173 T CB 0.614 69.596 68.868 0.190 0.000 1.070 173 T HN 0.565 nan 8.240 nan 0.000 0.465 174 W N 2.124 123.549 121.300 0.209 0.000 3.132 174 W HA 0.293 4.953 4.660 -0.001 0.000 0.364 174 W C 0.077 176.699 176.519 0.172 0.000 1.129 174 W CA -0.351 57.118 57.345 0.207 0.000 1.815 174 W CB 0.595 30.076 29.460 0.036 0.000 1.099 174 W HN 0.593 nan 8.180 nan 0.000 0.605 175 D N 0.879 121.474 120.400 0.324 0.000 2.419 175 D HA 0.146 4.786 4.640 -0.000 0.000 0.219 175 D C -0.516 175.907 176.300 0.205 0.000 1.349 175 D CA -0.051 54.086 54.000 0.229 0.000 0.964 175 D CB 0.934 41.859 40.800 0.209 0.000 1.463 175 D HN 0.037 nan 8.370 nan 0.000 0.573 176 R N 2.119 122.712 120.500 0.156 0.000 2.855 176 R HA 0.703 5.043 4.340 -0.000 0.000 0.266 176 R C -0.570 175.753 176.300 0.037 0.000 1.034 176 R CA -0.949 55.238 56.100 0.145 0.000 0.944 176 R CB 0.943 31.349 30.300 0.176 0.000 1.219 176 R HN 0.149 nan 8.270 nan 0.000 0.474 177 I N 1.284 121.837 120.570 -0.028 0.000 2.519 177 I HA 0.195 4.364 4.170 -0.000 0.000 0.287 177 I C -0.506 175.581 176.117 -0.051 0.000 1.047 177 I CA -0.761 60.449 61.300 -0.150 0.000 1.381 177 I CB 1.258 39.030 38.000 -0.381 0.000 1.417 177 I HN 0.403 nan 8.210 nan 0.000 0.540 178 L N 6.004 127.190 121.223 -0.062 0.000 2.381 178 L HA 0.605 4.945 4.340 -0.000 0.000 0.274 178 L C -0.677 176.262 176.870 0.116 0.000 0.988 178 L CA 0.234 55.095 54.840 0.035 0.000 0.824 178 L CB 1.728 43.803 42.059 0.026 0.000 1.263 178 L HN 0.569 nan 8.230 nan 0.000 0.410 179 S N 3.118 118.880 115.700 0.102 0.000 2.541 179 S HA 0.880 5.350 4.470 -0.000 0.000 0.280 179 S C -0.922 173.711 174.600 0.054 0.000 1.112 179 S CA -0.141 58.109 58.200 0.083 0.000 0.925 179 S CB 1.554 64.777 63.200 0.039 0.000 1.067 179 S HN 0.936 nan 8.310 nan 0.000 0.479 180 T N 1.777 116.315 114.554 -0.027 0.000 2.792 180 T HA 0.493 4.843 4.350 -0.000 0.000 0.303 180 T C -2.362 172.285 174.700 -0.088 0.000 1.310 180 T CA -0.607 61.462 62.100 -0.052 0.000 1.007 180 T CB 1.451 70.298 68.868 -0.036 0.000 1.335 180 T HN 0.588 nan 8.240 nan 0.000 0.504 181 D N 2.296 122.661 120.400 -0.058 0.000 2.441 181 D HA 0.406 5.046 4.640 -0.000 0.000 0.231 181 D C -0.219 176.062 176.300 -0.031 0.000 1.073 181 D CA -0.130 53.840 54.000 -0.049 0.000 0.850 181 D CB 1.607 42.387 40.800 -0.033 0.000 1.062 181 D HN 0.304 nan 8.370 nan 0.000 0.524 182 V N 2.481 122.374 119.914 -0.035 0.000 2.455 182 V HA 0.076 4.196 4.120 -0.000 0.000 0.273 182 V C 0.398 176.499 176.094 0.012 0.000 1.045 182 V CA -0.148 62.163 62.300 0.018 0.000 0.976 182 V CB 1.143 32.984 31.823 0.031 0.000 0.993 182 V HN 0.389 nan 8.190 nan 0.000 0.475 183 D N 4.407 124.812 120.400 0.009 0.000 2.441 183 D HA 0.615 5.254 4.640 -0.000 0.000 0.231 183 D C -0.365 175.851 176.300 -0.141 0.000 1.073 183 D CA -0.130 53.846 54.000 -0.040 0.000 0.850 183 D CB 1.584 42.365 40.800 -0.032 0.000 1.062 183 D HN 0.699 nan 8.370 nan 0.000 0.524 184 A N 2.949 125.648 122.820 -0.202 0.000 2.356 184 A HA 0.707 5.027 4.320 -0.000 0.000 0.310 184 A C -0.431 177.048 177.584 -0.174 0.000 1.075 184 A CA -0.594 51.179 52.037 -0.441 0.000 0.746 184 A CB 1.507 20.124 19.000 -0.637 0.000 1.221 184 A HN 0.377 nan 8.150 nan 0.000 0.443 185 T N 2.380 116.828 114.554 -0.176 0.000 2.848 185 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 185 T C -1.039 173.660 174.700 -0.001 0.000 0.995 185 T CA -0.065 61.911 62.100 -0.206 0.000 0.970 185 T CB 0.584 69.338 68.868 -0.190 0.000 0.976 185 T HN 0.726 nan 8.240 nan 0.000 0.441 186 W N 2.295 123.515 121.300 -0.133 0.000 2.532 186 W HA 0.737 5.397 4.660 -0.000 0.000 0.321 186 W C -0.340 176.041 176.519 -0.229 0.000 1.037 186 W CA -1.251 55.959 57.345 -0.225 0.000 1.220 186 W CB 0.705 29.976 29.460 -0.315 0.000 1.361 186 W HN 0.418 nan 8.180 nan 0.000 0.468 187 Q N 3.262 123.004 119.800 -0.096 0.000 2.322 187 Q HA 0.312 4.652 4.340 -0.000 0.000 0.256 187 Q C -1.113 174.818 176.000 -0.114 0.000 0.960 187 Q CA -0.409 55.351 55.803 -0.072 0.000 0.934 187 Q CB 0.493 29.211 28.738 -0.032 0.000 1.200 187 Q HN 0.568 nan 8.270 nan 0.000 0.435 188 W N 3.500 124.836 121.300 0.060 0.000 2.202 188 W HA 0.250 4.910 4.660 -0.000 0.000 0.332 188 W C 0.561 176.959 176.519 -0.200 0.000 1.263 188 W CA -0.411 56.932 57.345 -0.004 0.000 1.223 188 W CB 0.531 30.064 29.460 0.122 0.000 1.128 188 W HN 0.497 nan 8.180 nan 0.000 0.573 189 K N 3.535 123.911 120.400 -0.040 0.000 2.561 189 K HA -0.197 4.123 4.320 -0.000 0.000 0.280 189 K C 0.637 176.968 176.600 -0.448 0.000 0.975 189 K CA -0.156 56.013 56.287 -0.196 0.000 1.024 189 K CB 0.282 32.685 32.500 -0.161 0.000 0.883 189 K HN 0.586 nan 8.250 nan 0.000 0.496 190 N N 3.340 121.888 118.700 -0.254 0.000 2.356 190 N HA -0.080 4.660 4.740 -0.000 0.000 0.252 190 N C -1.135 174.206 175.510 -0.282 0.000 1.241 190 N CA 0.384 53.308 53.050 -0.210 0.000 0.861 190 N CB 0.198 38.651 38.487 -0.058 0.000 1.075 190 N HN 0.235 nan 8.380 nan 0.000 0.461 191 F N 0.770 120.786 119.950 0.110 0.000 2.422 191 F HA 0.177 4.704 4.527 -0.000 0.000 0.333 191 F C 1.810 177.650 175.800 0.067 0.000 1.095 191 F CA -0.839 57.223 58.000 0.103 0.000 1.038 191 F CB 1.573 40.639 39.000 0.110 0.000 1.156 191 F HN 0.527 nan 8.300 nan 0.000 0.483 192 S N 0.137 115.990 115.700 0.254 0.000 2.515 192 S HA 0.453 4.923 4.470 -0.000 0.000 0.231 192 S C 0.745 175.410 174.600 0.109 0.000 0.987 192 S CA 0.480 58.764 58.200 0.139 0.000 0.936 192 S CB -0.466 62.796 63.200 0.105 0.000 0.766 192 S HN 1.104 nan 8.310 nan 0.000 0.528 193 G N 0.129 109.003 108.800 0.123 0.000 2.317 193 G HA2 0.331 4.291 3.960 -0.000 0.000 0.293 193 G HA3 0.331 4.291 3.960 -0.000 0.000 0.293 193 G C -0.257 174.658 174.900 0.025 0.000 1.287 193 G CA -0.287 44.850 45.100 0.061 0.000 0.850 193 G HN 0.230 nan 8.290 nan 0.000 0.515 194 L N 0.437 121.651 121.223 -0.015 0.000 2.083 194 L HA 0.047 4.387 4.340 -0.000 0.000 0.209 194 L C 2.806 179.633 176.870 -0.071 0.000 1.083 194 L CA 3.077 57.884 54.840 -0.055 0.000 0.752 194 L CB -0.583 41.443 42.059 -0.055 0.000 0.899 194 L HN 0.782 nan 8.230 nan 0.000 0.433 195 Q N -0.599 119.172 119.800 -0.050 0.000 2.096 195 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 195 Q C 2.214 178.159 176.000 -0.092 0.000 0.982 195 Q CA 2.213 57.978 55.803 -0.063 0.000 0.850 195 Q CB -0.195 28.519 28.738 -0.040 0.000 0.901 195 Q HN 0.710 nan 8.270 nan 0.000 0.422 196 E N -0.713 119.453 120.200 -0.056 0.000 2.077 196 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 196 E C 1.991 178.447 176.600 -0.241 0.000 0.989 196 E CA 1.241 57.605 56.400 -0.060 0.000 0.800 196 E CB 0.146 29.937 29.700 0.152 0.000 0.746 196 E HN 0.271 nan 8.360 nan 0.000 0.452 197 V N 1.245 120.962 119.914 -0.328 0.000 2.287 197 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 197 V C 2.430 178.385 176.094 -0.231 0.000 1.053 197 V CA 2.097 64.108 62.300 -0.481 0.000 1.027 197 V CB -0.574 31.033 31.823 -0.360 0.000 0.646 197 V HN 0.274 nan 8.190 nan 0.000 0.447 198 R N 0.762 121.159 120.500 -0.172 0.000 2.105 198 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 198 R C 2.522 178.722 176.300 -0.167 0.000 1.135 198 R CA 1.762 57.788 56.100 -0.123 0.000 0.967 198 R CB -0.570 29.669 30.300 -0.102 0.000 0.861 198 R HN 0.715 nan 8.270 nan 0.000 0.442 199 S N -0.137 115.400 115.700 -0.271 0.000 2.507 199 S HA -0.096 4.373 4.470 -0.000 0.000 0.235 199 S C 1.110 175.410 174.600 -0.499 0.000 0.988 199 S CA 0.765 58.740 58.200 -0.375 0.000 0.944 199 S CB -0.061 62.874 63.200 -0.441 0.000 0.762 199 S HN 0.371 nan 8.310 nan 0.000 0.526 200 H N 0.055 118.996 119.070 -0.216 0.000 2.528 200 H HA 0.428 4.984 4.556 -0.000 0.000 0.282 200 H C 1.632 176.683 175.328 -0.463 0.000 1.097 200 H CA -0.208 55.637 56.048 -0.339 0.000 1.121 200 H CB 0.190 29.660 29.762 -0.486 0.000 1.590 200 H HN 0.237 nan 8.280 nan 0.000 0.553 201 V N 1.999 121.840 119.914 -0.121 0.000 2.282 201 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 201 V C -0.473 175.614 176.094 -0.012 0.000 1.057 201 V CA 2.083 64.406 62.300 0.038 0.000 1.032 201 V CB -0.977 30.883 31.823 0.060 0.000 0.645 201 V HN 0.340 nan 8.190 nan 0.000 0.447 202 P HA -0.126 nan 4.420 nan 0.000 0.222 202 P C 1.350 178.645 177.300 -0.008 0.000 1.147 202 P CA 1.198 64.302 63.100 0.007 0.000 0.790 202 P CB -0.097 31.608 31.700 0.008 0.000 0.780 203 K N -1.887 118.423 120.400 -0.150 0.000 2.365 203 K HA -0.025 4.295 4.320 -0.000 0.000 0.199 203 K C 1.531 178.136 176.600 0.008 0.000 1.045 203 K CA 0.878 57.104 56.287 -0.100 0.000 0.962 203 K CB -0.379 32.023 32.500 -0.164 0.000 0.759 203 K HN 0.146 nan 8.250 nan 0.000 0.469 204 F N 1.934 121.964 119.950 0.133 0.000 2.074 204 F HA -0.141 4.385 4.527 -0.000 0.000 0.293 204 F C 2.007 178.012 175.800 0.341 0.000 1.116 204 F CA 1.153 59.293 58.000 0.233 0.000 1.212 204 F CB -0.646 38.369 39.000 0.025 0.000 0.998 204 F HN -0.033 nan 8.300 nan 0.000 0.471 205 D N 0.150 120.788 120.400 0.397 0.000 2.144 205 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 205 D C 2.306 178.845 176.300 0.400 0.000 0.984 205 D CA 1.434 55.653 54.000 0.364 0.000 0.834 205 D CB -0.631 40.306 40.800 0.229 0.000 0.955 205 D HN 0.221 nan 8.370 nan 0.000 0.465 206 A N 0.071 123.055 122.820 0.274 0.000 1.930 206 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 206 A C 2.336 180.013 177.584 0.155 0.000 1.175 206 A CA 1.889 54.040 52.037 0.190 0.000 0.627 206 A CB -0.704 18.367 19.000 0.119 0.000 0.815 206 A HN 0.211 nan 8.150 nan 0.000 0.443 207 T N -1.857 112.832 114.554 0.225 0.000 2.942 207 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 207 T C 1.440 176.051 174.700 -0.149 0.000 1.062 207 T CA 1.169 63.279 62.100 0.017 0.000 1.139 207 T CB -0.291 68.648 68.868 0.119 0.000 0.883 207 T HN 0.761 nan 8.240 nan 0.000 0.468 208 W N 2.435 123.787 121.300 0.086 0.000 2.355 208 W HA -0.086 4.574 4.660 -0.000 0.000 0.309 208 W C 2.473 178.982 176.519 -0.016 0.000 1.206 208 W CA 1.265 58.698 57.345 0.147 0.000 1.284 208 W CB -0.581 29.135 29.460 0.426 0.000 1.145 208 W HN 0.210 nan 8.180 nan 0.000 0.502 209 A N 0.073 122.901 122.820 0.013 0.000 1.883 209 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 209 A C 1.926 179.308 177.584 -0.338 0.000 1.186 209 A CA 2.687 54.552 52.037 -0.287 0.000 0.624 209 A CB -1.480 17.541 19.000 0.034 0.000 0.822 209 A HN 0.354 nan 8.150 nan 0.000 0.444 210 T N 0.160 114.568 114.554 -0.243 0.000 2.746 210 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 210 T C 2.221 176.718 174.700 -0.338 0.000 1.039 210 T CA 1.655 63.605 62.100 -0.249 0.000 1.142 210 T CB -0.474 68.264 68.868 -0.216 0.000 0.866 210 T HN 0.620 nan 8.240 nan 0.000 0.444 211 A N 1.441 123.949 122.820 -0.520 0.000 1.902 211 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 211 A C 2.288 179.657 177.584 -0.358 0.000 1.181 211 A CA 1.847 53.562 52.037 -0.536 0.000 0.623 211 A CB -0.563 17.819 19.000 -1.030 0.000 0.818 211 A HN 0.415 nan 8.150 nan 0.000 0.443 212 R N -0.246 119.964 120.500 -0.483 0.000 2.066 212 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 212 R C 2.309 178.456 176.300 -0.254 0.000 1.131 212 R CA 1.751 57.602 56.100 -0.417 0.000 0.955 212 R CB -0.288 29.574 30.300 -0.730 0.000 0.851 212 R HN 0.766 nan 8.270 nan 0.000 0.432 213 E N -0.176 119.869 120.200 -0.259 0.000 2.077 213 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 213 E C 1.783 178.320 176.600 -0.104 0.000 0.989 213 E CA 1.481 57.788 56.400 -0.155 0.000 0.800 213 E CB 0.033 29.649 29.700 -0.140 0.000 0.746 213 E HN 0.207 nan 8.360 nan 0.000 0.452 214 V N 1.140 120.984 119.914 -0.116 0.000 2.407 214 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 214 V C 2.395 178.469 176.094 -0.033 0.000 1.055 214 V CA 2.117 64.371 62.300 -0.076 0.000 1.049 214 V CB -0.678 31.089 31.823 -0.093 0.000 0.662 214 V HN 0.412 nan 8.190 nan 0.000 0.455 215 T N 0.402 114.944 114.554 -0.019 0.000 2.674 215 T HA -0.148 4.201 4.350 -0.000 0.000 0.265 215 T C 1.874 176.603 174.700 0.048 0.000 1.039 215 T CA 1.696 63.822 62.100 0.044 0.000 1.150 215 T CB -0.285 68.629 68.868 0.077 0.000 0.864 215 T HN 0.286 nan 8.240 nan 0.000 0.427 216 L N 0.533 121.762 121.223 0.010 0.000 2.027 216 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 216 L C 2.700 179.622 176.870 0.085 0.000 1.074 216 L CA 1.445 56.310 54.840 0.042 0.000 0.745 216 L CB -0.464 41.590 42.059 -0.009 0.000 0.898 216 L HN 0.210 nan 8.230 nan 0.000 0.433 217 K N -0.328 120.091 120.400 0.031 0.000 2.063 217 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 217 K C 1.981 178.599 176.600 0.029 0.000 1.048 217 K CA 1.961 58.262 56.287 0.023 0.000 0.928 217 K CB -0.049 32.447 32.500 -0.008 0.000 0.713 217 K HN 0.203 nan 8.250 nan 0.000 0.442 218 T N 0.523 115.093 114.554 0.028 0.000 2.821 218 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 218 T C 1.360 176.082 174.700 0.037 0.000 1.046 218 T CA 1.208 63.315 62.100 0.012 0.000 1.139 218 T CB -0.346 68.514 68.868 -0.014 0.000 0.871 218 T HN 0.275 nan 8.240 nan 0.000 0.454 219 F N 2.285 122.204 119.950 -0.051 0.000 2.102 219 F HA -0.015 4.511 4.527 -0.000 0.000 0.298 219 F C 2.445 178.224 175.800 -0.034 0.000 1.105 219 F CA 1.140 59.113 58.000 -0.044 0.000 1.239 219 F CB -0.548 38.430 39.000 -0.037 0.000 0.991 219 F HN 0.139 nan 8.300 nan 0.000 0.474 220 A N -0.458 122.389 122.820 0.045 0.000 1.969 220 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 220 A C 2.048 179.575 177.584 -0.096 0.000 1.169 220 A CA 1.776 53.788 52.037 -0.041 0.000 0.635 220 A CB -0.575 18.460 19.000 0.058 0.000 0.810 220 A HN 0.578 nan 8.150 nan 0.000 0.445 221 E N -0.769 119.391 120.200 -0.067 0.000 2.389 221 E HA 0.009 4.359 4.350 -0.000 0.000 0.199 221 E C -0.398 176.163 176.600 -0.064 0.000 0.978 221 E CA -0.177 56.191 56.400 -0.054 0.000 0.912 221 E CB 0.141 29.825 29.700 -0.027 0.000 0.907 221 E HN 0.461 nan 8.360 nan 0.000 0.494 222 D N 1.724 122.072 120.400 -0.085 0.000 2.371 222 D HA -0.025 4.615 4.640 -0.000 0.000 0.256 222 D C -0.312 175.936 176.300 -0.087 0.000 1.193 222 D CA 0.003 53.959 54.000 -0.074 0.000 0.881 222 D CB 0.393 41.150 40.800 -0.072 0.000 1.143 222 D HN -0.144 nan 8.370 nan 0.000 0.473 223 N N 2.826 121.501 118.700 -0.042 0.000 2.508 223 N HA -0.015 4.725 4.740 -0.000 0.000 0.253 223 N C -1.020 174.483 175.510 -0.010 0.000 1.145 223 N CA -0.068 52.970 53.050 -0.021 0.000 0.973 223 N CB 0.147 38.647 38.487 0.022 0.000 1.305 223 N HN 0.192 nan 8.380 nan 0.000 0.506 224 S N 2.555 118.230 115.700 -0.041 0.000 2.505 224 S HA 0.370 4.840 4.470 -0.000 0.000 0.276 224 S C 1.243 175.834 174.600 -0.016 0.000 1.274 224 S CA -0.285 57.891 58.200 -0.041 0.000 1.053 224 S CB 0.680 63.834 63.200 -0.076 0.000 0.919 224 S HN 0.556 nan 8.310 nan 0.000 0.490 225 A N 4.070 126.866 122.820 -0.040 0.000 2.072 225 A HA 0.382 4.701 4.320 -0.000 0.000 0.216 225 A C 0.851 178.414 177.584 -0.035 0.000 1.156 225 A CA 0.760 52.730 52.037 -0.112 0.000 0.701 225 A CB -0.451 18.450 19.000 -0.165 0.000 0.816 225 A HN 1.635 nan 8.150 nan 0.000 0.458 226 S N -4.054 111.660 115.700 0.023 0.000 2.686 226 S HA 0.247 4.717 4.470 -0.000 0.000 0.273 226 S C 0.365 174.961 174.600 -0.007 0.000 1.060 226 S CA -0.072 58.172 58.200 0.073 0.000 0.845 226 S CB 0.388 63.686 63.200 0.164 0.000 1.086 226 S HN 0.327 nan 8.310 nan 0.000 0.461 227 V N 1.750 121.634 119.914 -0.050 0.000 2.287 227 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 227 V C 2.767 178.849 176.094 -0.020 0.000 1.053 227 V CA 2.640 64.920 62.300 -0.034 0.000 1.027 227 V CB -1.381 30.411 31.823 -0.052 0.000 0.646 227 V HN 0.897 nan 8.190 nan 0.000 0.447 228 Q N 0.449 120.241 119.800 -0.014 0.000 2.062 228 Q HA -0.251 4.089 4.340 -0.000 0.000 0.209 228 Q C 2.314 178.323 176.000 0.015 0.000 0.996 228 Q CA 2.561 58.367 55.803 0.006 0.000 0.859 228 Q CB -0.764 27.978 28.738 0.007 0.000 0.920 228 Q HN 0.679 nan 8.270 nan 0.000 0.415 229 A N -0.630 122.191 122.820 0.001 0.000 1.929 229 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 229 A C 2.235 179.833 177.584 0.023 0.000 1.176 229 A CA 1.699 53.737 52.037 0.003 0.000 0.628 229 A CB -0.693 18.290 19.000 -0.029 0.000 0.816 229 A HN 0.380 nan 8.150 nan 0.000 0.444 230 T N 0.758 115.305 114.554 -0.010 0.000 2.812 230 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 230 T C 2.033 176.679 174.700 -0.090 0.000 1.042 230 T CA 1.855 63.935 62.100 -0.034 0.000 1.140 230 T CB -0.398 68.452 68.868 -0.030 0.000 0.870 230 T HN 0.728 nan 8.240 nan 0.000 0.445 231 M N -0.183 119.345 119.600 -0.120 0.000 2.175 231 M HA -0.030 4.449 4.480 -0.000 0.000 0.264 231 M C 2.199 178.337 176.300 -0.269 0.000 1.063 231 M CA 1.639 56.739 55.300 -0.332 0.000 1.119 231 M CB -0.841 31.610 32.600 -0.248 0.000 1.377 231 M HN 0.164 nan 8.290 nan 0.000 0.415 232 Y N 1.706 121.908 120.300 -0.164 0.000 2.181 232 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 232 Y C 2.036 177.877 175.900 -0.099 0.000 1.146 232 Y CA 1.970 60.010 58.100 -0.099 0.000 1.164 232 Y CB -0.134 38.292 38.460 -0.057 0.000 0.982 232 Y HN 0.251 nan 8.280 nan 0.000 0.515 233 K N -0.466 119.924 120.400 -0.016 0.000 2.097 233 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 233 K C 2.056 178.566 176.600 -0.150 0.000 1.049 233 K CA 1.886 58.135 56.287 -0.064 0.000 0.933 233 K CB -0.238 32.254 32.500 -0.013 0.000 0.717 233 K HN 0.411 nan 8.250 nan 0.000 0.442 234 M N 0.454 119.929 119.600 -0.209 0.000 2.067 234 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 234 M C 2.518 178.744 176.300 -0.123 0.000 1.069 234 M CA 1.755 56.938 55.300 -0.196 0.000 1.117 234 M CB -0.438 31.918 32.600 -0.408 0.000 1.334 234 M HN 0.213 nan 8.290 nan 0.000 0.407 235 A N 1.103 123.826 122.820 -0.160 0.000 1.902 235 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 235 A C 1.992 179.459 177.584 -0.195 0.000 1.181 235 A CA 1.999 54.000 52.037 -0.061 0.000 0.623 235 A CB -0.958 17.997 19.000 -0.077 0.000 0.818 235 A HN 0.698 nan 8.150 nan 0.000 0.443 236 E N -0.309 119.684 120.200 -0.344 0.000 2.106 236 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 236 E C 1.910 178.412 176.600 -0.163 0.000 0.984 236 E CA 1.343 57.569 56.400 -0.290 0.000 0.806 236 E CB -0.437 29.062 29.700 -0.335 0.000 0.750 236 E HN 0.754 nan 8.360 nan 0.000 0.458 237 Q N 0.506 120.222 119.800 -0.139 0.000 2.167 237 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 237 Q C 2.282 178.212 176.000 -0.117 0.000 0.970 237 Q CA 1.234 56.974 55.803 -0.106 0.000 0.855 237 Q CB -0.050 28.634 28.738 -0.090 0.000 0.911 237 Q HN 0.397 nan 8.270 nan 0.000 0.438 238 I N 0.325 120.819 120.570 -0.127 0.000 2.252 238 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 238 I C 2.003 178.018 176.117 -0.169 0.000 1.102 238 I CA 0.955 62.153 61.300 -0.169 0.000 1.385 238 I CB -0.122 37.767 38.000 -0.185 0.000 1.064 238 I HN 0.201 nan 8.210 nan 0.000 0.414 239 L N 0.492 121.631 121.223 -0.140 0.000 2.083 239 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 239 L C 2.755 179.562 176.870 -0.106 0.000 1.083 239 L CA 1.301 56.066 54.840 -0.126 0.000 0.752 239 L CB -0.607 41.386 42.059 -0.110 0.000 0.899 239 L HN 0.244 nan 8.230 nan 0.000 0.433 240 A N -0.291 122.471 122.820 -0.096 0.000 2.067 240 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 240 A C 2.246 179.787 177.584 -0.072 0.000 1.158 240 A CA 1.310 53.304 52.037 -0.073 0.000 0.661 240 A CB -0.331 18.630 19.000 -0.064 0.000 0.801 240 A HN 0.353 nan 8.150 nan 0.000 0.452 241 R N -1.936 118.508 120.500 -0.094 0.000 2.362 241 R HA 0.158 4.498 4.340 -0.000 0.000 0.227 241 R C -0.118 176.127 176.300 -0.091 0.000 0.905 241 R CA 0.201 56.249 56.100 -0.088 0.000 1.067 241 R CB 0.475 30.714 30.300 -0.102 0.000 1.078 241 R HN 0.368 nan 8.270 nan 0.000 0.516 242 Q N 0.100 119.834 119.800 -0.109 0.000 2.650 242 Q HA 0.128 4.467 4.340 -0.000 0.000 0.239 242 Q C -0.283 175.661 176.000 -0.094 0.000 0.893 242 Q CA -0.197 55.544 55.803 -0.103 0.000 0.755 242 Q CB 1.189 29.822 28.738 -0.176 0.000 1.349 242 Q HN -0.155 nan 8.270 nan 0.000 0.461 243 Q N 2.557 122.330 119.800 -0.046 0.000 2.364 243 Q HA 0.045 4.385 4.340 -0.000 0.000 0.207 243 Q C 0.710 176.691 176.000 -0.030 0.000 0.970 243 Q CA 0.858 56.639 55.803 -0.036 0.000 0.888 243 Q CB 0.298 29.028 28.738 -0.013 0.000 0.951 243 Q HN 0.721 nan 8.270 nan 0.000 0.469 244 L N 0.883 122.102 121.223 -0.007 0.000 2.591 244 L HA 0.148 4.488 4.340 -0.000 0.000 0.228 244 L C 0.883 177.752 176.870 -0.001 0.000 1.133 244 L CA -0.133 54.742 54.840 0.057 0.000 0.880 244 L CB 0.075 42.253 42.059 0.199 0.000 1.033 244 L HN 0.121 nan 8.230 nan 0.000 0.450 245 I N -4.200 116.258 120.570 -0.186 0.000 2.385 245 I HA 0.226 4.396 4.170 -0.000 0.000 0.294 245 I C 0.523 176.552 176.117 -0.146 0.000 0.988 245 I CA -0.411 60.716 61.300 -0.288 0.000 1.265 245 I CB 1.416 39.143 38.000 -0.455 0.000 1.388 245 I HN -0.002 nan 8.210 nan 0.000 0.480 246 E N 2.634 122.767 120.200 -0.111 0.000 2.166 246 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 246 E C 0.176 176.742 176.600 -0.055 0.000 0.967 246 E CA 0.859 57.219 56.400 -0.067 0.000 0.840 246 E CB 0.514 30.186 29.700 -0.046 0.000 0.795 246 E HN 0.907 nan 8.360 nan 0.000 0.470 247 T N -2.132 112.388 114.554 -0.056 0.000 2.883 247 T HA 0.576 4.926 4.350 -0.000 0.000 0.301 247 T C -0.740 173.950 174.700 -0.017 0.000 1.158 247 T CA -0.924 61.158 62.100 -0.031 0.000 1.007 247 T CB 2.162 71.022 68.868 -0.013 0.000 1.186 247 T HN -0.182 nan 8.240 nan 0.000 0.499 248 V N 1.583 121.501 119.914 0.007 0.000 2.487 248 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 248 V C -0.512 175.623 176.094 0.068 0.000 1.028 248 V CA -0.743 61.586 62.300 0.049 0.000 0.860 248 V CB 1.548 33.410 31.823 0.065 0.000 0.991 248 V HN 0.994 nan 8.190 nan 0.000 0.427 249 E N 3.543 123.759 120.200 0.027 0.000 2.183 249 E HA 0.589 4.939 4.350 -0.000 0.000 0.271 249 E C -1.743 174.838 176.600 -0.032 0.000 0.919 249 E CA -0.568 55.852 56.400 0.034 0.000 0.781 249 E CB 2.331 32.025 29.700 -0.009 0.000 1.140 249 E HN 0.620 nan 8.360 nan 0.000 0.402 250 Y N 0.658 120.975 120.300 0.028 0.000 2.429 250 Y HA 0.371 4.921 4.550 -0.000 0.000 0.342 250 Y C -0.020 175.889 175.900 0.015 0.000 1.004 250 Y CA -0.628 57.488 58.100 0.027 0.000 1.075 250 Y CB 2.392 40.868 38.460 0.027 0.000 1.214 250 Y HN 0.355 nan 8.280 nan 0.000 0.455 251 S N 4.840 120.617 115.700 0.128 0.000 2.733 251 S HA 0.636 5.106 4.470 -0.000 0.000 0.307 251 S C -1.593 173.053 174.600 0.076 0.000 1.127 251 S CA -0.543 57.702 58.200 0.076 0.000 1.097 251 S CB -0.062 63.151 63.200 0.022 0.000 1.003 251 S HN 0.598 nan 8.310 nan 0.000 0.477 252 L N 6.929 128.194 121.223 0.070 0.000 2.343 252 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 252 L C -2.287 174.582 176.870 -0.002 0.000 0.996 252 L CA -2.169 52.698 54.840 0.045 0.000 0.831 252 L CB 2.342 44.438 42.059 0.062 0.000 1.232 252 L HN 0.456 nan 8.230 nan 0.000 0.413 253 P HA 0.057 nan 4.420 nan 0.000 0.275 253 P C -1.011 176.234 177.300 -0.092 0.000 1.228 253 P CA -0.433 62.628 63.100 -0.066 0.000 0.786 253 P CB 1.099 32.757 31.700 -0.070 0.000 0.927 254 N N 2.601 121.203 118.700 -0.163 0.000 2.500 254 N HA 0.095 4.835 4.740 -0.000 0.000 0.236 254 N C -0.602 174.633 175.510 -0.458 0.000 1.022 254 N CA -0.215 52.700 53.050 -0.224 0.000 0.935 254 N CB 0.026 38.403 38.487 -0.183 0.000 1.147 254 N HN 0.163 nan 8.380 nan 0.000 0.512 255 K N 3.604 123.871 120.400 -0.221 0.000 2.219 255 K HA 0.151 4.470 4.320 -0.000 0.000 0.280 255 K C -0.349 176.228 176.600 -0.038 0.000 1.104 255 K CA -0.558 55.624 56.287 -0.174 0.000 0.925 255 K CB 0.302 32.798 32.500 -0.006 0.000 1.261 255 K HN 0.472 nan 8.250 nan 0.000 0.445 256 H N 1.944 121.029 119.070 0.025 0.000 2.848 256 H HA 0.018 4.573 4.556 -0.000 0.000 0.341 256 H C -0.562 174.761 175.328 -0.007 0.000 1.060 256 H CA 0.324 56.423 56.048 0.085 0.000 1.444 256 H CB 0.279 30.070 29.762 0.048 0.000 1.446 256 H HN 0.372 nan 8.280 nan 0.000 0.583 257 Y N 2.682 123.119 120.300 0.228 0.000 2.388 257 Y HA 0.166 4.716 4.550 -0.000 0.000 0.328 257 Y C -0.407 175.823 175.900 0.549 0.000 0.963 257 Y CA -0.636 57.601 58.100 0.229 0.000 1.240 257 Y CB 0.501 39.004 38.460 0.071 0.000 1.118 257 Y HN 0.381 nan 8.280 nan 0.000 0.484 258 F N 2.005 122.172 119.950 0.361 0.000 2.394 258 F HA 0.293 4.819 4.527 -0.000 0.000 0.340 258 F C 0.892 176.853 175.800 0.268 0.000 1.105 258 F CA -1.704 56.467 58.000 0.284 0.000 1.124 258 F CB 0.817 39.900 39.000 0.137 0.000 1.145 258 F HN 0.453 nan 8.300 nan 0.000 0.505 259 E N 2.652 123.011 120.200 0.264 0.000 2.418 259 E HA 0.149 4.499 4.350 -0.000 0.000 0.261 259 E C -0.634 175.944 176.600 -0.036 0.000 1.070 259 E CA 0.204 56.515 56.400 -0.149 0.000 0.931 259 E CB 0.834 30.455 29.700 -0.131 0.000 0.954 259 E HN 0.368 nan 8.360 nan 0.000 0.439 260 I N 2.393 122.890 120.570 -0.121 0.000 2.382 260 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 260 I C -0.158 175.965 176.117 0.011 0.000 1.007 260 I CA -0.693 60.611 61.300 0.006 0.000 1.142 260 I CB 1.263 39.285 38.000 0.036 0.000 1.289 260 I HN 0.334 nan 8.210 nan 0.000 0.453 261 D N 7.246 127.691 120.400 0.075 0.000 2.358 261 D HA 0.159 4.799 4.640 -0.000 0.000 0.258 261 D C 0.333 176.741 176.300 0.180 0.000 1.223 261 D CA 0.348 54.410 54.000 0.103 0.000 0.886 261 D CB 1.163 42.041 40.800 0.130 0.000 1.120 261 D HN 0.495 nan 8.370 nan 0.000 0.482 262 L N 2.932 124.158 121.223 0.006 0.000 2.857 262 L HA 0.010 4.350 4.340 -0.000 0.000 0.249 262 L C 2.130 178.760 176.870 -0.400 0.000 1.172 262 L CA -0.100 54.588 54.840 -0.253 0.000 0.980 262 L CB 0.170 42.092 42.059 -0.229 0.000 1.299 262 L HN 0.326 nan 8.230 nan 0.000 0.535 263 S N 0.174 115.799 115.700 -0.124 0.000 2.442 263 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 263 S C 1.749 176.315 174.600 -0.056 0.000 1.007 263 S CA 0.491 58.645 58.200 -0.077 0.000 0.965 263 S CB -0.516 62.693 63.200 0.015 0.000 0.773 263 S HN 0.704 nan 8.310 nan 0.000 0.504 264 W N 1.781 123.110 121.300 0.049 0.000 2.468 264 W HA 0.102 4.762 4.660 -0.000 0.000 0.262 264 W C 0.616 177.184 176.519 0.083 0.000 1.241 264 W CA 0.533 57.909 57.345 0.052 0.000 1.232 264 W CB -1.028 28.462 29.460 0.050 0.000 1.124 264 W HN 0.490 nan 8.180 nan 0.000 0.597 265 H N 1.709 120.313 119.070 -0.778 0.000 2.638 265 H HA 0.248 4.803 4.556 -0.000 0.000 0.303 265 H C 0.600 175.713 175.328 -0.358 0.000 1.034 265 H CA -0.667 54.968 56.048 -0.689 0.000 1.225 265 H CB 0.244 29.263 29.762 -1.239 0.000 1.394 265 H HN -0.025 nan 8.280 nan 0.000 0.477 266 K N 3.712 123.836 120.400 -0.460 0.000 3.016 266 K HA -0.227 4.093 4.320 -0.000 0.000 0.262 266 K C 0.845 177.337 176.600 -0.179 0.000 1.043 266 K CA 0.726 56.819 56.287 -0.324 0.000 0.761 266 K CB -1.578 30.677 32.500 -0.410 0.000 1.230 266 K HN 1.125 nan 8.250 nan 0.000 0.485 267 G N 0.672 109.388 108.800 -0.141 0.000 2.321 267 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.287 267 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.287 267 G C 0.219 175.065 174.900 -0.091 0.000 1.018 267 G CA 0.529 45.575 45.100 -0.090 0.000 0.855 267 G HN 0.361 nan 8.290 nan 0.000 0.507 268 L N -0.218 120.932 121.223 -0.121 0.000 2.490 268 L HA 0.149 4.489 4.340 -0.000 0.000 0.274 268 L C 0.527 177.351 176.870 -0.078 0.000 1.201 268 L CA 0.168 54.953 54.840 -0.092 0.000 0.869 268 L CB 0.584 42.583 42.059 -0.101 0.000 1.123 268 L HN 0.192 nan 8.230 nan 0.000 0.484 269 Q N 3.555 123.324 119.800 -0.050 0.000 2.372 269 Q HA 0.201 4.540 4.340 -0.000 0.000 0.259 269 Q C -0.397 175.581 176.000 -0.035 0.000 0.993 269 Q CA -0.071 55.710 55.803 -0.036 0.000 0.854 269 Q CB 1.361 30.086 28.738 -0.022 0.000 1.231 269 Q HN 0.470 nan 8.270 nan 0.000 0.462 270 N N 0.954 119.627 118.700 -0.045 0.000 2.301 270 N HA 0.021 4.761 4.740 -0.000 0.000 0.247 270 N C -1.141 174.313 175.510 -0.094 0.000 1.347 270 N CA 0.094 53.105 53.050 -0.065 0.000 0.844 270 N CB 0.863 39.303 38.487 -0.078 0.000 1.332 270 N HN 0.508 nan 8.380 nan 0.000 0.494 271 T N -4.315 110.209 114.554 -0.051 0.000 2.926 271 T HA 0.772 5.121 4.350 -0.000 0.000 0.289 271 T C 1.029 175.733 174.700 0.006 0.000 1.054 271 T CA -0.119 61.956 62.100 -0.042 0.000 1.015 271 T CB 1.492 70.351 68.868 -0.015 0.000 1.167 271 T HN 0.212 nan 8.240 nan 0.000 0.526 272 G N 1.717 110.542 108.800 0.041 0.000 2.672 272 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.324 272 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.324 272 G C 0.779 175.729 174.900 0.083 0.000 1.286 272 G CA 0.838 45.984 45.100 0.078 0.000 1.004 272 G HN 0.974 nan 8.290 nan 0.000 0.548 273 K N 0.979 121.418 120.400 0.065 0.000 2.360 273 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 273 K C 1.976 178.610 176.600 0.058 0.000 1.046 273 K CA 1.502 57.827 56.287 0.063 0.000 0.945 273 K CB -0.186 32.337 32.500 0.040 0.000 0.750 273 K HN 0.485 nan 8.250 nan 0.000 0.464 274 N N 0.271 118.995 118.700 0.040 0.000 2.322 274 N HA 0.080 4.820 4.740 -0.000 0.000 0.194 274 N C -0.566 174.959 175.510 0.026 0.000 1.126 274 N CA -0.267 52.800 53.050 0.028 0.000 0.845 274 N CB 0.694 39.186 38.487 0.008 0.000 0.976 274 N HN 0.071 nan 8.380 nan 0.000 0.475 275 A N 0.887 123.730 122.820 0.038 0.000 2.476 275 A HA 0.086 4.406 4.320 -0.000 0.000 0.275 275 A C 0.683 178.345 177.584 0.130 0.000 1.133 275 A CA 0.192 52.214 52.037 -0.025 0.000 0.797 275 A CB 0.181 19.149 19.000 -0.054 0.000 1.081 275 A HN 0.326 nan 8.150 nan 0.000 0.510 276 E N 1.632 121.880 120.200 0.080 0.000 2.354 276 E HA 0.131 4.481 4.350 -0.000 0.000 0.203 276 E C -0.517 176.251 176.600 0.280 0.000 0.841 276 E CA 0.210 56.727 56.400 0.193 0.000 1.046 276 E CB 0.656 30.419 29.700 0.105 0.000 1.040 276 E HN 0.491 nan 8.360 nan 0.000 0.504 277 V N 2.402 122.387 119.914 0.118 0.000 2.398 277 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 277 V C -0.885 175.265 176.094 0.093 0.000 1.026 277 V CA -0.397 62.005 62.300 0.170 0.000 0.868 277 V CB 0.683 32.554 31.823 0.080 0.000 0.982 277 V HN 0.035 nan 8.190 nan 0.000 0.443 278 F N 1.964 121.997 119.950 0.140 0.000 2.579 278 F HA 0.796 5.323 4.527 -0.000 0.000 0.324 278 F C 0.396 176.283 175.800 0.145 0.000 1.058 278 F CA -0.990 57.118 58.000 0.180 0.000 0.944 278 F CB 1.918 41.075 39.000 0.263 0.000 1.245 278 F HN 0.475 nan 8.300 nan 0.000 0.477 279 A N 2.914 125.919 122.820 0.308 0.000 2.273 279 A HA 0.688 5.008 4.320 -0.000 0.000 0.320 279 A C -2.750 174.811 177.584 -0.038 0.000 1.358 279 A CA -1.726 50.387 52.037 0.126 0.000 0.910 279 A CB -0.171 18.891 19.000 0.103 0.000 1.159 279 A HN 0.348 nan 8.150 nan 0.000 0.526 280 P HA 0.141 nan 4.420 nan 0.000 0.271 280 P C -0.681 176.340 177.300 -0.465 0.000 1.220 280 P CA 0.139 62.829 63.100 -0.683 0.000 0.768 280 P CB 0.603 31.884 31.700 -0.698 0.000 0.848 281 Q N 1.788 121.272 119.800 -0.528 0.000 2.278 281 Q HA 0.225 4.565 4.340 -0.000 0.000 0.257 281 Q C 0.849 176.676 176.000 -0.288 0.000 0.928 281 Q CA -0.090 55.455 55.803 -0.429 0.000 0.932 281 Q CB 1.380 29.747 28.738 -0.618 0.000 1.221 281 Q HN 0.377 nan 8.270 nan 0.000 0.434 282 S N 1.902 117.483 115.700 -0.199 0.000 2.387 282 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 282 S C 0.242 174.776 174.600 -0.110 0.000 1.026 282 S CA 1.283 59.399 58.200 -0.139 0.000 0.972 282 S CB 0.142 63.283 63.200 -0.098 0.000 0.814 282 S HN 0.800 nan 8.310 nan 0.000 0.477 283 D N -0.859 119.482 120.400 -0.098 0.000 2.623 283 D HA 0.504 5.144 4.640 -0.000 0.000 0.241 283 D C -3.201 173.081 176.300 -0.029 0.000 1.241 283 D CA -1.557 52.411 54.000 -0.054 0.000 0.788 283 D CB 0.252 41.031 40.800 -0.036 0.000 1.413 283 D HN -0.149 nan 8.370 nan 0.000 0.429 284 P HA 0.307 nan 4.420 nan 0.000 0.275 284 P C -0.929 176.408 177.300 0.063 0.000 1.270 284 P CA -0.668 62.457 63.100 0.042 0.000 0.791 284 P CB 0.301 32.045 31.700 0.073 0.000 1.089 285 N N -1.862 116.852 118.700 0.023 0.000 2.264 285 N HA 0.338 5.078 4.740 -0.000 0.000 0.288 285 N C -0.302 175.193 175.510 -0.025 0.000 1.094 285 N CA -0.774 52.220 53.050 -0.094 0.000 0.817 285 N CB 1.540 39.922 38.487 -0.174 0.000 1.604 285 N HN 0.459 nan 8.380 nan 0.000 0.473 286 G N 0.182 108.954 108.800 -0.046 0.000 2.554 286 G HA2 0.368 4.328 3.960 -0.000 0.000 0.238 286 G HA3 0.368 4.328 3.960 -0.000 0.000 0.238 286 G C -0.737 174.125 174.900 -0.063 0.000 1.259 286 G CA -0.182 44.910 45.100 -0.013 0.000 0.843 286 G HN 0.520 nan 8.290 nan 0.000 0.582 287 L N 2.511 123.712 121.223 -0.036 0.000 2.441 287 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 287 L C -1.174 175.685 176.870 -0.019 0.000 0.973 287 L CA -0.845 53.977 54.840 -0.030 0.000 0.842 287 L CB 1.685 43.731 42.059 -0.021 0.000 1.239 287 L HN 0.320 nan 8.230 nan 0.000 0.406 288 I N 4.519 125.082 120.570 -0.011 0.000 2.436 288 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 288 I C -0.376 175.759 176.117 0.030 0.000 1.010 288 I CA -0.608 60.692 61.300 -0.000 0.000 1.098 288 I CB 1.612 39.603 38.000 -0.015 0.000 1.266 288 I HN 0.607 nan 8.210 nan 0.000 0.434 289 K N 5.217 125.639 120.400 0.036 0.000 2.426 289 K HA 0.840 5.160 4.320 -0.000 0.000 0.251 289 K C -1.026 175.616 176.600 0.070 0.000 0.941 289 K CA -0.612 55.710 56.287 0.058 0.000 0.808 289 K CB 2.959 35.483 32.500 0.039 0.000 1.265 289 K HN 0.845 nan 8.250 nan 0.000 0.432 290 C N -1.205 118.156 119.300 0.101 0.000 3.284 290 C HA 0.624 5.084 4.460 -0.000 0.000 0.338 290 C C -1.012 174.047 174.990 0.115 0.000 1.237 290 C CA -0.594 58.488 59.018 0.106 0.000 1.276 290 C CB 1.325 29.143 27.740 0.130 0.000 1.601 290 C HN 0.754 nan 8.230 nan 0.000 0.494 291 T N 2.662 117.271 114.554 0.093 0.000 2.791 291 T HA 0.613 4.963 4.350 -0.000 0.000 0.288 291 T C -0.396 174.352 174.700 0.081 0.000 0.999 291 T CA -0.284 61.859 62.100 0.073 0.000 0.952 291 T CB 1.259 70.153 68.868 0.043 0.000 0.938 291 T HN 0.804 nan 8.240 nan 0.000 0.444 292 V N 2.987 122.940 119.914 0.065 0.000 2.459 292 V HA 0.870 4.990 4.120 -0.000 0.000 0.295 292 V C 0.685 176.785 176.094 0.009 0.000 1.029 292 V CA -0.424 61.902 62.300 0.042 0.000 0.874 292 V CB 1.661 33.445 31.823 -0.065 0.000 0.985 292 V HN 1.011 nan 8.190 nan 0.000 0.438 293 G N 4.028 112.839 108.800 0.018 0.000 3.211 293 G HA2 0.637 4.597 3.960 -0.000 0.000 0.262 293 G HA3 0.637 4.597 3.960 -0.000 0.000 0.262 293 G C -0.955 173.944 174.900 -0.000 0.000 1.352 293 G CA -1.029 44.071 45.100 -0.001 0.000 1.004 293 G HN 0.542 nan 8.290 nan 0.000 0.559 294 R N 0.021 120.518 120.500 -0.005 0.000 2.486 294 R HA 0.495 4.835 4.340 -0.000 0.000 0.286 294 R C 0.463 176.771 176.300 0.012 0.000 0.999 294 R CA -0.389 55.710 56.100 -0.002 0.000 0.993 294 R CB 1.551 31.843 30.300 -0.013 0.000 1.084 294 R HN 0.657 nan 8.270 nan 0.000 0.487 295 S N 0.000 115.711 115.700 0.019 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.214 58.200 0.023 0.000 1.107 295 S CB 0.000 63.216 63.200 0.027 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517