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 3k2i_1_A DATA FIRST_RESID 3 DATA SEQUENCE ATLILEPXXX CCWNEPVRIA VRGLAPEQRV TLRASLRDEK GALFRAHARY DATA SEQUENCE CADACGELDL ERAPALGGSF AGLEPMGLLW ALEPEKPFWR FLKRDVQIPF DATA SEQUENCE VVELEVLDGH DPEPGRLLCQ AQHERHFLPP GVWRQSVRAG RVRATLFLPP DATA SEQUENCE GPGPFPGIID IFGIGGGLLE YRASLLAGHG FATLALAYYN FEDLPNNMDN DATA SEQUENCE ISLEYFEEAV CYMLQHPQVK GPGIGLLGIS LGADICLSMA SFLKNVSATV DATA SEQUENCE SINGSGISGN TAINYKHSSI PPLGYDLRRI KVAFSGLVDI VDIRNALVGG DATA SEQUENCE YKNPSMIPIE KAQGPILLIV GQDDHNWRSE LYAQTVSERL QAHGKEKPQI DATA SEQUENCE ICYPGTGHYI EPPYFPLCPA SLHRLLNKHV IWGGEPRAHS KAQEDAWKQI DATA SEQUENCE LAFFCKHL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.581 177.584 -0.005 0.000 1.274 3 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 3 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 4 T N 1.626 116.177 114.554 -0.006 0.000 2.909 4 T HA 0.640 1.919 4.350 -5.119 0.000 0.299 4 T C -1.636 173.062 174.700 -0.004 0.000 1.073 4 T CA -0.430 61.669 62.100 -0.001 0.000 0.999 4 T CB 1.090 69.959 68.868 0.002 0.000 1.098 4 T HN 1.112 nan 8.240 nan 0.000 0.477 5 L N 5.423 126.651 121.223 0.009 0.000 2.287 5 L HA 0.687 1.955 4.340 -5.119 0.000 0.287 5 L C -0.985 175.899 176.870 0.023 0.000 1.022 5 L CA -0.714 54.131 54.840 0.008 0.000 0.814 5 L CB 0.565 42.641 42.059 0.028 0.000 1.217 5 L HN 0.608 nan 8.230 nan 0.000 0.420 6 I N 5.593 126.153 120.570 -0.016 0.000 2.433 6 I HA 0.393 1.491 4.170 -5.119 0.000 0.292 6 I C -0.951 175.114 176.117 -0.088 0.000 1.001 6 I CA -0.757 60.530 61.300 -0.021 0.000 1.119 6 I CB 1.901 39.886 38.000 -0.024 0.000 1.289 6 I HN 0.233 nan 8.210 nan 0.000 0.438 7 L N 5.915 127.066 121.223 -0.120 0.000 2.342 7 L HA 0.527 1.796 4.340 -5.119 0.000 0.276 7 L C -0.493 176.294 176.870 -0.139 0.000 0.997 7 L CA -0.177 54.515 54.840 -0.246 0.000 0.838 7 L CB 1.391 43.056 42.059 -0.656 0.000 1.224 7 L HN 0.733 nan 8.230 nan 0.000 0.416 8 E N 4.461 124.592 120.200 -0.114 0.000 2.266 8 E HA 0.579 1.857 4.350 -5.119 0.000 0.268 8 E C -2.396 174.163 176.600 -0.068 0.000 0.879 8 E CA -1.643 54.716 56.400 -0.068 0.000 0.762 8 E CB 2.678 32.350 29.700 -0.046 0.000 1.199 8 E HN 0.336 nan 8.360 nan 0.000 0.422 14 C N 3.292 122.618 119.300 0.043 0.000 2.365 14 C HA 0.462 1.851 4.460 -5.119 0.000 0.349 14 C C 1.623 176.582 174.990 -0.052 0.000 1.191 14 C CA -0.277 58.751 59.018 0.016 0.000 2.114 14 C CB 1.209 28.965 27.740 0.027 0.000 2.367 14 C HN 1.024 nan 8.230 nan 0.000 0.530 15 W N 2.877 123.954 121.300 -0.372 0.000 2.321 15 W HA -0.129 1.461 4.660 -5.118 0.000 0.306 15 W C 1.662 178.168 176.519 -0.023 0.000 1.217 15 W CA 2.221 59.383 57.345 -0.306 0.000 1.257 15 W CB -0.207 28.867 29.460 -0.644 0.000 1.145 15 W HN 0.924 nan 8.180 nan 0.000 0.509 16 N N 0.707 119.483 118.700 0.126 0.000 2.501 16 N HA -0.085 1.583 4.740 -5.119 0.000 0.195 16 N C -0.586 175.010 175.510 0.143 0.000 1.213 16 N CA 0.557 53.655 53.050 0.079 0.000 0.864 16 N CB -0.628 37.690 38.487 -0.282 0.000 0.999 16 N HN 0.237 nan 8.380 nan 0.000 0.454 17 E N 1.439 121.695 120.200 0.094 0.000 2.166 17 E HA 0.344 1.623 4.350 -5.119 0.000 0.275 17 E C -2.479 174.109 176.600 -0.021 0.000 0.941 17 E CA -2.220 54.231 56.400 0.085 0.000 0.784 17 E CB 1.357 31.075 29.700 0.030 0.000 1.115 17 E HN 0.200 nan 8.360 nan 0.000 0.399 18 P HA 0.019 nan 4.420 nan 0.000 0.271 18 P C -0.821 176.379 177.300 -0.166 0.000 1.216 18 P CA -0.167 62.836 63.100 -0.161 0.000 0.776 18 P CB 0.804 32.496 31.700 -0.012 0.000 0.881 19 V N 3.049 122.818 119.914 -0.242 0.000 3.040 19 V HA 0.574 1.623 4.120 -5.119 0.000 0.312 19 V C -0.699 175.287 176.094 -0.180 0.000 1.115 19 V CA -1.320 60.862 62.300 -0.197 0.000 0.998 19 V CB 2.312 33.991 31.823 -0.240 0.000 1.042 19 V HN 0.532 nan 8.190 nan 0.000 0.433 20 R N 4.855 125.269 120.500 -0.143 0.000 2.265 20 R HA 0.622 1.890 4.340 -5.119 0.000 0.328 20 R C -1.233 174.982 176.300 -0.141 0.000 0.969 20 R CA -0.495 55.533 56.100 -0.120 0.000 0.832 20 R CB 0.898 31.150 30.300 -0.081 0.000 1.139 20 R HN 0.769 nan 8.270 nan 0.000 0.457 21 I N 3.769 124.251 120.570 -0.148 0.000 2.359 21 I HA 0.521 1.620 4.170 -5.119 0.000 0.294 21 I C -0.171 175.866 176.117 -0.134 0.000 0.987 21 I CA -0.568 60.638 61.300 -0.157 0.000 1.225 21 I CB 1.893 39.792 38.000 -0.168 0.000 1.366 21 I HN 0.749 nan 8.210 nan 0.000 0.466 22 A N 5.704 128.454 122.820 -0.117 0.000 2.549 22 A HA 0.849 2.098 4.320 -5.119 0.000 0.297 22 A C -1.350 176.185 177.584 -0.083 0.000 1.061 22 A CA -0.508 51.471 52.037 -0.097 0.000 0.690 22 A CB 1.897 20.855 19.000 -0.071 0.000 1.287 22 A HN 0.382 nan 8.150 nan 0.000 0.402 23 V N 2.532 122.398 119.914 -0.080 0.000 2.577 23 V HA 0.622 1.670 4.120 -5.119 0.000 0.303 23 V C -0.355 175.714 176.094 -0.042 0.000 1.042 23 V CA -0.851 61.413 62.300 -0.059 0.000 0.872 23 V CB 1.666 33.447 31.823 -0.070 0.000 0.998 23 V HN 0.944 nan 8.190 nan 0.000 0.423 24 R N 2.016 122.499 120.500 -0.028 0.000 2.856 24 R HA 0.706 1.974 4.340 -5.119 0.000 0.258 24 R C 0.938 177.228 176.300 -0.016 0.000 1.066 24 R CA -0.113 55.975 56.100 -0.020 0.000 1.045 24 R CB 1.554 31.845 30.300 -0.015 0.000 1.178 24 R HN 1.174 nan 8.270 nan 0.000 0.499 25 G N 0.762 109.554 108.800 -0.013 0.000 2.160 25 G HA2 -0.230 0.659 3.960 -5.119 0.000 0.244 25 G HA3 -0.230 0.659 3.960 -5.119 0.000 0.244 25 G C -0.095 174.798 174.900 -0.011 0.000 1.022 25 G CA 0.133 45.227 45.100 -0.010 0.000 0.741 25 G HN 0.298 nan 8.290 nan 0.000 0.508 26 L N -0.181 121.035 121.223 -0.013 0.000 2.400 26 L HA 0.783 2.052 4.340 -5.119 0.000 0.264 26 L C 1.345 178.208 176.870 -0.012 0.000 1.061 26 L CA -0.684 54.148 54.840 -0.013 0.000 0.799 26 L CB 1.113 43.164 42.059 -0.014 0.000 1.240 26 L HN 0.318 nan 8.230 nan 0.000 0.461 27 A N 1.325 124.137 122.820 -0.014 0.000 2.448 27 A HA 0.346 1.595 4.320 -5.119 0.000 0.239 27 A C -2.340 175.238 177.584 -0.010 0.000 1.080 27 A CA -0.869 51.160 52.037 -0.013 0.000 0.779 27 A CB -0.677 18.313 19.000 -0.017 0.000 1.026 27 A HN 0.403 nan 8.150 nan 0.000 0.499 28 P HA 0.230 nan 4.420 nan 0.000 0.271 28 P C -0.494 176.804 177.300 -0.004 0.000 1.226 28 P CA 0.302 63.400 63.100 -0.004 0.000 0.765 28 P CB 0.219 31.917 31.700 -0.003 0.000 0.835 29 E N -0.598 119.603 120.200 0.002 0.000 2.586 29 E HA -0.298 0.981 4.350 -5.119 0.000 0.259 29 E C 0.082 176.679 176.600 -0.005 0.000 1.107 29 E CA 0.355 56.759 56.400 0.007 0.000 0.754 29 E CB -1.459 28.245 29.700 0.007 0.000 1.335 29 E HN 0.600 nan 8.360 nan 0.000 0.411 30 Q N 0.893 120.685 119.800 -0.013 0.000 2.364 30 Q HA 0.151 1.419 4.340 -5.119 0.000 0.267 30 Q C -0.227 175.740 176.000 -0.055 0.000 0.999 30 Q CA -0.050 55.730 55.803 -0.037 0.000 0.886 30 Q CB 0.669 29.388 28.738 -0.031 0.000 1.243 30 Q HN 0.142 nan 8.270 nan 0.000 0.415 31 R N 2.258 122.667 120.500 -0.151 0.000 2.216 31 R HA 0.289 1.557 4.340 -5.119 0.000 0.332 31 R C -0.650 175.500 176.300 -0.250 0.000 1.056 31 R CA -0.361 55.526 56.100 -0.356 0.000 0.901 31 R CB 0.683 30.518 30.300 -0.774 0.000 1.039 31 R HN 0.459 nan 8.270 nan 0.000 0.456 32 V N -0.679 119.228 119.914 -0.012 0.000 2.914 32 V HA 0.601 1.650 4.120 -5.119 0.000 0.314 32 V C -0.205 176.048 176.094 0.265 0.000 1.084 32 V CA -0.885 61.468 62.300 0.089 0.000 0.963 32 V CB 2.297 34.166 31.823 0.078 0.000 1.025 32 V HN 0.576 nan 8.190 nan 0.000 0.432 33 T N 4.466 119.140 114.554 0.200 0.000 2.794 33 T HA 0.741 2.020 4.350 -5.119 0.000 0.280 33 T C -0.578 174.222 174.700 0.167 0.000 0.987 33 T CA -0.185 62.035 62.100 0.200 0.000 0.993 33 T CB 1.183 70.133 68.868 0.136 0.000 0.939 33 T HN 0.539 nan 8.240 nan 0.000 0.449 34 L N 3.052 124.406 121.223 0.218 0.000 2.322 34 L HA 0.653 1.922 4.340 -5.119 0.000 0.279 34 L C 0.319 177.279 176.870 0.150 0.000 1.036 34 L CA -0.361 54.570 54.840 0.151 0.000 0.807 34 L CB 1.330 43.470 42.059 0.135 0.000 1.226 34 L HN 0.489 nan 8.230 nan 0.000 0.433 35 R N 2.188 122.751 120.500 0.104 0.000 2.673 35 R HA 0.905 2.174 4.340 -5.119 0.000 0.281 35 R C -1.796 174.552 176.300 0.080 0.000 0.991 35 R CA -0.616 55.547 56.100 0.106 0.000 0.896 35 R CB 1.947 32.289 30.300 0.069 0.000 1.201 35 R HN 0.724 nan 8.270 nan 0.000 0.457 36 A N 1.858 124.730 122.820 0.088 0.000 2.386 36 A HA 0.702 1.950 4.320 -5.119 0.000 0.311 36 A C -1.190 176.448 177.584 0.089 0.000 1.068 36 A CA -0.549 51.533 52.037 0.074 0.000 0.743 36 A CB 1.770 20.804 19.000 0.057 0.000 1.258 36 A HN 0.833 nan 8.150 nan 0.000 0.429 37 S N 0.503 116.256 115.700 0.089 0.000 2.550 37 S HA 0.807 2.206 4.470 -5.119 0.000 0.270 37 S C -1.123 173.536 174.600 0.098 0.000 1.145 37 S CA -0.541 57.715 58.200 0.093 0.000 0.852 37 S CB 1.248 64.484 63.200 0.059 0.000 1.119 37 S HN 2.188 nan 8.310 nan 0.000 0.465 38 L N -1.111 120.172 121.223 0.101 0.000 2.556 38 L HA 0.727 1.996 4.340 -5.119 0.000 0.257 38 L C -1.305 175.578 176.870 0.023 0.000 0.955 38 L CA -0.875 53.990 54.840 0.042 0.000 0.850 38 L CB 1.766 43.822 42.059 -0.004 0.000 1.398 38 L HN 0.783 nan 8.230 nan 0.000 0.412 39 R N 1.800 122.279 120.500 -0.034 0.000 2.346 39 R HA 0.440 1.709 4.340 -5.119 0.000 0.311 39 R C -0.776 175.442 176.300 -0.137 0.000 0.983 39 R CA -0.686 55.395 56.100 -0.031 0.000 0.880 39 R CB 1.474 31.766 30.300 -0.014 0.000 1.100 39 R HN 0.925 nan 8.270 nan 0.000 0.453 40 D N 1.399 121.742 120.400 -0.095 0.000 2.348 40 D HA -0.044 1.525 4.640 -5.119 0.000 0.272 40 D C 0.464 176.808 176.300 0.074 0.000 1.237 40 D CA -0.200 53.681 54.000 -0.200 0.000 1.042 40 D CB 0.473 41.235 40.800 -0.063 0.000 1.117 40 D HN 0.423 nan 8.370 nan 0.000 0.548 41 E N -1.343 118.955 120.200 0.163 0.000 2.347 41 E HA -0.038 1.241 4.350 -5.119 0.000 0.196 41 E C 0.961 177.619 176.600 0.097 0.000 1.008 41 E CA 0.690 57.163 56.400 0.121 0.000 0.852 41 E CB 0.065 29.801 29.700 0.061 0.000 0.783 41 E HN 0.339 nan 8.360 nan 0.000 0.505 42 K N -0.644 119.840 120.400 0.140 0.000 2.440 42 K HA 0.189 1.437 4.320 -5.119 0.000 0.206 42 K C 0.598 177.216 176.600 0.030 0.000 1.025 42 K CA 0.405 56.764 56.287 0.120 0.000 1.135 42 K CB 1.245 33.901 32.500 0.259 0.000 0.856 42 K HN 0.179 nan 8.250 nan 0.000 0.502 43 G N 1.384 110.194 108.800 0.016 0.000 2.179 43 G HA2 -0.328 0.560 3.960 -5.119 0.000 0.260 43 G HA3 -0.328 0.560 3.960 -5.119 0.000 0.260 43 G C 0.251 175.084 174.900 -0.110 0.000 0.977 43 G CA 0.185 45.261 45.100 -0.041 0.000 0.641 43 G HN 0.469 nan 8.290 nan 0.000 0.533 44 A N -0.119 122.612 122.820 -0.149 0.000 2.401 44 A HA 0.699 1.947 4.320 -5.119 0.000 0.259 44 A C 0.318 177.815 177.584 -0.145 0.000 1.103 44 A CA -0.002 51.838 52.037 -0.328 0.000 0.789 44 A CB 0.811 19.345 19.000 -0.777 0.000 1.035 44 A HN 1.401 nan 8.150 nan 0.000 0.491 45 L N 2.427 123.517 121.223 -0.222 0.000 2.349 45 L HA 0.640 1.908 4.340 -5.119 0.000 0.275 45 L C -1.055 175.690 176.870 -0.208 0.000 1.115 45 L CA 0.270 55.040 54.840 -0.117 0.000 0.820 45 L CB 0.106 42.090 42.059 -0.125 0.000 1.135 45 L HN 0.539 nan 8.230 nan 0.000 0.445 46 F N 4.675 124.603 119.950 -0.037 0.000 2.520 46 F HA 0.685 2.141 4.527 -5.119 0.000 0.322 46 F C 0.241 176.053 175.800 0.021 0.000 1.103 46 F CA -0.551 57.458 58.000 0.016 0.000 0.926 46 F CB 1.643 40.675 39.000 0.052 0.000 1.154 46 F HN 0.372 nan 8.300 nan 0.000 0.453 47 R N 1.727 122.332 120.500 0.175 0.000 2.774 47 R HA 0.943 2.212 4.340 -5.119 0.000 0.272 47 R C -1.604 174.783 176.300 0.144 0.000 1.000 47 R CA -1.413 54.766 56.100 0.131 0.000 0.906 47 R CB 2.505 32.849 30.300 0.073 0.000 1.227 47 R HN 0.722 nan 8.270 nan 0.000 0.468 48 A N 1.139 124.048 122.820 0.148 0.000 2.605 48 A HA 0.595 1.844 4.320 -5.119 0.000 0.294 48 A C -1.744 175.947 177.584 0.180 0.000 1.062 48 A CA -0.816 51.304 52.037 0.137 0.000 0.682 48 A CB 1.662 20.717 19.000 0.090 0.000 1.278 48 A HN 0.905 nan 8.150 nan 0.000 0.410 49 H N -0.704 118.356 119.070 -0.016 0.000 3.017 49 H HA 0.903 2.388 4.556 -5.119 0.000 0.346 49 H C -0.934 174.264 175.328 -0.217 0.000 1.286 49 H CA -0.613 55.402 56.048 -0.055 0.000 1.120 49 H CB 1.404 31.135 29.762 -0.052 0.000 1.860 49 H HN 1.893 nan 8.280 nan 0.000 0.542 50 A N 1.689 124.399 122.820 -0.184 0.000 2.589 50 A HA 0.576 1.824 4.320 -5.119 0.000 0.296 50 A C -1.099 176.295 177.584 -0.317 0.000 1.062 50 A CA -0.947 50.782 52.037 -0.512 0.000 0.686 50 A CB 1.776 20.292 19.000 -0.806 0.000 1.282 50 A HN 0.660 nan 8.150 nan 0.000 0.404 51 R N 0.556 120.721 120.500 -0.558 0.000 2.407 51 R HA 0.686 1.955 4.340 -5.119 0.000 0.303 51 R C -1.470 174.522 176.300 -0.513 0.000 0.981 51 R CA -0.206 55.672 56.100 -0.370 0.000 0.905 51 R CB 1.239 31.200 30.300 -0.565 0.000 1.099 51 R HN 0.728 nan 8.270 nan 0.000 0.459 52 Y N -0.407 119.959 120.300 0.109 0.000 2.669 52 Y HA 0.434 1.912 4.550 -5.120 0.000 0.335 52 Y C -0.380 175.647 175.900 0.210 0.000 1.116 52 Y CA -0.967 57.198 58.100 0.108 0.000 1.081 52 Y CB 1.843 40.331 38.460 0.047 0.000 1.297 52 Y HN 0.420 nan 8.280 nan 0.000 0.484 53 C N 2.167 121.646 119.300 0.298 0.000 2.369 53 C HA 0.804 2.193 4.460 -5.119 0.000 0.322 53 C C 0.472 175.531 174.990 0.115 0.000 1.258 53 C CA -0.950 58.169 59.018 0.169 0.000 1.487 53 C CB 0.099 27.915 27.740 0.127 0.000 2.165 53 C HN 0.877 nan 8.230 nan 0.000 0.483 54 A N 3.111 125.969 122.820 0.064 0.000 2.492 54 A HA 0.396 1.645 4.320 -5.119 0.000 0.236 54 A C 0.501 178.102 177.584 0.028 0.000 1.078 54 A CA 0.226 52.280 52.037 0.029 0.000 0.773 54 A CB 0.217 19.222 19.000 0.008 0.000 1.023 54 A HN 0.928 nan 8.150 nan 0.000 0.504 55 D N 0.326 120.736 120.400 0.018 0.000 2.376 55 D HA 0.397 1.966 4.640 -5.119 0.000 0.268 55 D C 1.131 177.437 176.300 0.010 0.000 1.252 55 D CA 0.246 54.256 54.000 0.016 0.000 1.041 55 D CB 0.104 40.912 40.800 0.013 0.000 1.109 55 D HN 0.449 nan 8.370 nan 0.000 0.552 56 A N -0.824 122.001 122.820 0.009 0.000 1.969 56 A HA -0.051 1.197 4.320 -5.119 0.000 0.218 56 A C 2.066 179.651 177.584 0.002 0.000 1.169 56 A CA 1.043 53.083 52.037 0.005 0.000 0.635 56 A CB -0.942 18.061 19.000 0.006 0.000 0.810 56 A HN 0.638 nan 8.150 nan 0.000 0.445 57 C N -0.354 118.946 119.300 0.001 0.000 2.546 57 C HA 0.421 1.810 4.460 -5.119 0.000 0.275 57 C C 1.851 176.839 174.990 -0.004 0.000 1.393 57 C CA -0.145 58.872 59.018 -0.002 0.000 1.703 57 C CB -1.643 26.096 27.740 -0.002 0.000 1.710 57 C HN 1.033 nan 8.230 nan 0.000 0.581 58 G N 1.487 110.285 108.800 -0.004 0.000 2.249 58 G HA2 -0.228 0.660 3.960 -5.119 0.000 0.273 58 G HA3 -0.228 0.660 3.960 -5.119 0.000 0.273 58 G C -0.152 174.742 174.900 -0.011 0.000 1.036 58 G CA 0.503 45.599 45.100 -0.006 0.000 0.824 58 G HN 0.647 nan 8.290 nan 0.000 0.504 59 E N -0.822 119.372 120.200 -0.011 0.000 2.207 59 E HA 0.693 1.971 4.350 -5.119 0.000 0.270 59 E C -0.980 175.606 176.600 -0.024 0.000 0.927 59 E CA -1.037 55.352 56.400 -0.019 0.000 0.799 59 E CB 1.586 31.276 29.700 -0.017 0.000 1.172 59 E HN 0.311 nan 8.360 nan 0.000 0.404 60 L N 3.533 124.728 121.223 -0.047 0.000 2.409 60 L HA 0.428 1.696 4.340 -5.119 0.000 0.272 60 L C -1.524 175.289 176.870 -0.095 0.000 0.980 60 L CA -0.412 54.383 54.840 -0.075 0.000 0.826 60 L CB 1.780 43.766 42.059 -0.121 0.000 1.268 60 L HN 0.367 nan 8.230 nan 0.000 0.407 61 D N 3.840 124.191 120.400 -0.080 0.000 2.505 61 D HA 0.264 1.833 4.640 -5.119 0.000 0.250 61 D C 0.618 176.871 176.300 -0.078 0.000 1.164 61 D CA -0.395 53.559 54.000 -0.076 0.000 0.870 61 D CB 1.291 42.067 40.800 -0.040 0.000 1.160 61 D HN 0.446 nan 8.370 nan 0.000 0.549 62 L N 3.028 124.180 121.223 -0.118 0.000 2.353 62 L HA -0.016 1.252 4.340 -5.119 0.000 0.220 62 L C 1.821 178.688 176.870 -0.004 0.000 1.133 62 L CA 1.394 56.183 54.840 -0.085 0.000 0.798 62 L CB -0.439 41.546 42.059 -0.123 0.000 0.922 62 L HN 0.587 nan 8.230 nan 0.000 0.445 63 E N -1.245 118.946 120.200 -0.016 0.000 2.481 63 E HA -0.024 1.254 4.350 -5.119 0.000 0.195 63 E C 1.705 178.321 176.600 0.026 0.000 1.047 63 E CA 0.194 56.598 56.400 0.007 0.000 0.867 63 E CB 0.227 29.922 29.700 -0.009 0.000 0.858 63 E HN 0.472 nan 8.360 nan 0.000 0.513 64 R N -0.459 120.058 120.500 0.028 0.000 2.492 64 R HA 0.261 1.530 4.340 -5.119 0.000 0.219 64 R C 0.257 176.594 176.300 0.061 0.000 0.886 64 R CA 0.092 56.215 56.100 0.038 0.000 1.003 64 R CB 0.942 31.256 30.300 0.023 0.000 1.345 64 R HN -0.122 nan 8.270 nan 0.000 0.631 65 A N 3.334 126.199 122.820 0.076 0.000 2.274 65 A HA 0.520 1.769 4.320 -5.119 0.000 0.309 65 A C -2.450 175.262 177.584 0.213 0.000 1.226 65 A CA -1.582 50.531 52.037 0.126 0.000 0.853 65 A CB 0.394 19.466 19.000 0.120 0.000 1.146 65 A HN -0.128 nan 8.150 nan 0.000 0.518 66 P HA 0.410 nan 4.420 nan 0.000 0.278 66 P C -0.211 177.136 177.300 0.078 0.000 1.238 66 P CA -0.227 62.966 63.100 0.155 0.000 0.794 66 P CB 1.103 32.851 31.700 0.079 0.000 0.955 67 A N 2.774 125.553 122.820 -0.067 0.000 2.477 67 A HA 0.172 1.421 4.320 -5.119 0.000 0.246 67 A C 0.979 178.320 177.584 -0.405 0.000 1.078 67 A CA -0.101 51.554 52.037 -0.637 0.000 0.770 67 A CB -0.600 17.969 19.000 -0.718 0.000 1.011 67 A HN 0.629 nan 8.150 nan 0.000 0.494 68 L N 1.947 122.886 121.223 -0.473 0.000 2.567 68 L HA 0.387 1.655 4.340 -5.119 0.000 0.225 68 L C 1.157 177.835 176.870 -0.319 0.000 1.119 68 L CA 0.751 55.408 54.840 -0.306 0.000 0.871 68 L CB -0.311 41.579 42.059 -0.283 0.000 1.036 68 L HN 0.949 nan 8.230 nan 0.000 0.459 69 G N -1.686 106.853 108.800 -0.435 0.000 2.321 69 G HA2 0.454 1.343 3.960 -5.119 0.000 0.298 69 G HA3 0.454 1.343 3.960 -5.119 0.000 0.298 69 G C -0.650 173.932 174.900 -0.530 0.000 1.385 69 G CA -0.085 44.782 45.100 -0.388 0.000 0.856 69 G HN 0.245 nan 8.290 nan 0.000 0.584 70 G N -1.078 107.445 108.800 -0.461 0.000 2.295 70 G HA2 0.304 1.193 3.960 -5.119 0.000 0.195 70 G HA3 0.304 1.193 3.960 -5.119 0.000 0.195 70 G C 1.181 175.701 174.900 -0.633 0.000 1.269 70 G CA 0.623 45.313 45.100 -0.683 0.000 1.170 70 G HN 1.760 nan 8.290 nan 0.000 0.511 71 S N 0.088 115.311 115.700 -0.794 0.000 2.465 71 S HA 0.287 1.686 4.470 -5.119 0.000 0.241 71 S C 0.538 175.079 174.600 -0.098 0.000 1.000 71 S CA 2.293 60.291 58.200 -0.336 0.000 0.964 71 S CB -0.744 62.340 63.200 -0.194 0.000 0.763 71 S HN 1.318 nan 8.310 nan 0.000 0.512 72 F N -2.168 117.626 119.950 -0.262 0.000 2.877 72 F HA 0.829 2.285 4.527 -5.119 0.000 0.319 72 F C -0.961 174.739 175.800 -0.166 0.000 1.174 72 F CA -1.571 56.332 58.000 -0.161 0.000 0.903 72 F CB 0.789 39.662 39.000 -0.212 0.000 1.357 72 F HN -0.154 nan 8.300 nan 0.000 0.472 73 A N 0.299 123.160 122.820 0.069 0.000 2.587 73 A HA 0.947 2.195 4.320 -5.119 0.000 0.293 73 A C -0.122 177.549 177.584 0.144 0.000 1.087 73 A CA -0.425 51.581 52.037 -0.051 0.000 0.692 73 A CB 0.885 19.835 19.000 -0.082 0.000 1.291 73 A HN 2.807 nan 8.150 nan 0.000 0.407 74 G N -1.256 107.592 108.800 0.080 0.000 2.610 74 G HA2 0.334 1.223 3.960 -5.119 0.000 0.304 74 G HA3 0.334 1.223 3.960 -5.119 0.000 0.304 74 G C -0.799 174.207 174.900 0.177 0.000 1.309 74 G CA -0.202 44.971 45.100 0.122 0.000 0.906 74 G HN 2.055 nan 8.290 nan 0.000 0.521 75 L N 1.101 122.417 121.223 0.154 0.000 2.385 75 L HA 0.612 1.881 4.340 -5.119 0.000 0.285 75 L C -0.112 176.862 176.870 0.172 0.000 1.125 75 L CA -0.063 54.871 54.840 0.156 0.000 0.890 75 L CB 0.054 42.179 42.059 0.111 0.000 1.251 75 L HN 0.465 nan 8.230 nan 0.000 0.445 76 E N 5.952 126.272 120.200 0.200 0.000 2.914 76 E HA 0.252 1.530 4.350 -5.119 0.000 0.246 76 E C -2.079 174.536 176.600 0.026 0.000 1.146 76 E CA -1.437 55.038 56.400 0.124 0.000 0.803 76 E CB 1.261 30.965 29.700 0.007 0.000 1.409 76 E HN 0.367 nan 8.360 nan 0.000 0.392 77 P HA -0.068 nan 4.420 nan 0.000 0.216 77 P C 1.026 178.241 177.300 -0.141 0.000 1.150 77 P CA 1.023 64.106 63.100 -0.028 0.000 0.837 77 P CB 0.313 31.998 31.700 -0.025 0.000 0.786 78 M N -1.736 117.764 119.600 -0.166 0.000 2.419 78 M HA 0.250 1.658 4.480 -5.119 0.000 0.252 78 M C 1.749 177.696 176.300 -0.588 0.000 1.143 78 M CA 0.171 55.275 55.300 -0.325 0.000 0.985 78 M CB -1.112 31.244 32.600 -0.406 0.000 1.489 78 M HN -0.077 nan 8.290 nan 0.000 0.484 79 G N 0.885 109.105 108.800 -0.966 0.000 2.422 79 G HA2 -0.161 0.728 3.960 -5.119 0.000 0.218 79 G HA3 -0.161 0.728 3.960 -5.119 0.000 0.218 79 G C 1.498 175.638 174.900 -1.266 0.000 1.146 79 G CA 0.376 44.181 45.100 -2.159 0.000 0.769 79 G HN 0.445 nan 8.290 nan 0.000 0.547 80 L N -0.443 120.502 121.223 -0.464 0.000 2.261 80 L HA -0.016 1.252 4.340 -5.119 0.000 0.216 80 L C 2.586 179.339 176.870 -0.195 0.000 1.114 80 L CA 0.477 55.246 54.840 -0.118 0.000 0.777 80 L CB -0.221 41.830 42.059 -0.013 0.000 0.910 80 L HN 0.236 nan 8.230 nan 0.000 0.440 81 L N -1.677 119.347 121.223 -0.331 0.000 2.349 81 L HA -0.031 1.237 4.340 -5.119 0.000 0.200 81 L C 2.456 179.287 176.870 -0.064 0.000 1.064 81 L CA 0.326 55.031 54.840 -0.225 0.000 0.821 81 L CB -0.593 41.194 42.059 -0.453 0.000 1.027 81 L HN 0.402 nan 8.230 nan 0.000 0.476 82 W N 0.506 121.747 121.300 -0.099 0.000 2.519 82 W HA 0.101 1.690 4.660 -5.119 0.000 0.266 82 W C 1.518 178.031 176.519 -0.010 0.000 1.253 82 W CA 0.584 57.929 57.345 0.000 0.000 1.274 82 W CB -0.467 29.042 29.460 0.082 0.000 1.114 82 W HN 0.108 nan 8.180 nan 0.000 0.596 83 A N 1.589 124.236 122.820 -0.287 0.000 2.278 83 A HA 0.238 1.486 4.320 -5.119 0.000 0.212 83 A C 0.915 178.528 177.584 0.049 0.000 1.213 83 A CA -0.221 51.747 52.037 -0.115 0.000 0.840 83 A CB -0.801 17.984 19.000 -0.358 0.000 0.866 83 A HN 0.240 nan 8.150 nan 0.000 0.489 84 L N 1.094 122.362 121.223 0.075 0.000 2.540 84 L HA 0.064 1.332 4.340 -5.119 0.000 0.276 84 L C 0.183 177.219 176.870 0.277 0.000 1.212 84 L CA 0.502 55.447 54.840 0.175 0.000 0.893 84 L CB 0.242 42.420 42.059 0.199 0.000 1.138 84 L HN 0.373 nan 8.230 nan 0.000 0.491 85 E N 4.890 125.235 120.200 0.243 0.000 2.238 85 E HA 0.395 1.674 4.350 -5.119 0.000 0.267 85 E C -2.395 174.183 176.600 -0.037 0.000 0.887 85 E CA -2.035 54.465 56.400 0.167 0.000 0.769 85 E CB 1.981 31.730 29.700 0.081 0.000 1.187 85 E HN 0.327 nan 8.360 nan 0.000 0.416 86 P HA -0.002 nan 4.420 nan 0.000 0.272 86 P C 0.087 177.176 177.300 -0.352 0.000 1.223 86 P CA 0.140 62.805 63.100 -0.724 0.000 0.784 86 P CB 1.273 32.572 31.700 -0.668 0.000 0.923 87 E N 1.529 121.519 120.200 -0.350 0.000 2.031 87 E HA -0.164 1.115 4.350 -5.119 0.000 0.193 87 E C 0.737 177.196 176.600 -0.234 0.000 0.994 87 E CA 1.079 57.335 56.400 -0.240 0.000 0.800 87 E CB 0.010 29.574 29.700 -0.227 0.000 0.752 87 E HN 0.354 nan 8.360 nan 0.000 0.447 88 K N 1.717 121.942 120.400 -0.292 0.000 2.339 88 K HA 0.113 1.361 4.320 -5.119 0.000 0.286 88 K C -2.497 174.028 176.600 -0.126 0.000 1.050 88 K CA -1.857 54.298 56.287 -0.218 0.000 0.956 88 K CB 0.941 33.252 32.500 -0.315 0.000 0.990 88 K HN -0.140 nan 8.250 nan 0.000 0.475 89 P HA 0.087 nan 4.420 nan 0.000 0.274 89 P C -0.692 176.481 177.300 -0.211 0.000 1.231 89 P CA -0.155 62.715 63.100 -0.383 0.000 0.790 89 P CB 0.128 31.400 31.700 -0.713 0.000 0.951 90 F N -3.426 116.587 119.950 0.106 0.000 3.006 90 F HA -0.182 1.273 4.527 -5.119 0.000 0.289 90 F C 0.198 176.143 175.800 0.242 0.000 0.772 90 F CA 0.429 58.527 58.000 0.164 0.000 1.162 90 F CB -2.270 36.816 39.000 0.143 0.000 1.382 90 F HN 0.415 nan 8.300 nan 0.000 0.406 91 W N 3.369 124.746 121.300 0.128 0.000 2.390 91 W HA 0.541 2.133 4.660 -5.115 0.000 0.312 91 W C 0.364 176.993 176.519 0.183 0.000 1.123 91 W CA -0.823 56.587 57.345 0.108 0.000 1.202 91 W CB 1.202 30.646 29.460 -0.028 0.000 1.251 91 W HN -0.063 nan 8.180 nan 0.000 0.511 92 R N 4.950 125.316 120.500 -0.223 0.000 2.474 92 R HA 0.261 1.529 4.340 -5.119 0.000 0.295 92 R C -1.106 175.253 176.300 0.097 0.000 0.980 92 R CA -0.725 55.371 56.100 -0.006 0.000 0.934 92 R CB 1.081 31.282 30.300 -0.165 0.000 1.101 92 R HN 0.457 nan 8.270 nan 0.000 0.469 93 F N 5.993 125.984 119.950 0.068 0.000 2.466 93 F HA 0.307 1.762 4.527 -5.120 0.000 0.363 93 F C -1.123 174.505 175.800 -0.287 0.000 1.109 93 F CA 0.141 57.991 58.000 -0.249 0.000 1.161 93 F CB 0.233 38.956 39.000 -0.462 0.000 1.117 93 F HN 0.284 nan 8.300 nan 0.000 0.539 94 L N 5.251 126.075 121.223 -0.665 0.000 2.359 94 L HA 0.518 1.787 4.340 -5.119 0.000 0.256 94 L C -0.943 175.470 176.870 -0.763 0.000 1.026 94 L CA -1.306 53.187 54.840 -0.579 0.000 0.828 94 L CB 2.313 44.176 42.059 -0.327 0.000 1.406 94 L HN 0.269 nan 8.230 nan 0.000 0.413 95 K N 1.475 121.451 120.400 -0.707 0.000 2.559 95 K HA 0.405 1.653 4.320 -5.119 0.000 0.249 95 K C 0.053 176.461 176.600 -0.320 0.000 0.958 95 K CA -0.334 55.505 56.287 -0.747 0.000 0.901 95 K CB 1.868 33.573 32.500 -1.325 0.000 1.124 95 K HN 0.571 nan 8.250 nan 0.000 0.437 96 R N 0.415 120.750 120.500 -0.275 0.000 2.156 96 R HA 0.021 1.289 4.340 -5.119 0.000 0.207 96 R C -0.057 176.161 176.300 -0.137 0.000 1.040 96 R CA 0.395 56.397 56.100 -0.164 0.000 1.013 96 R CB 0.365 30.585 30.300 -0.133 0.000 0.931 96 R HN 0.344 nan 8.270 nan 0.000 0.465 97 D N 0.526 120.818 120.400 -0.179 0.000 2.460 97 D HA 0.087 1.655 4.640 -5.119 0.000 0.232 97 D C 0.643 176.854 176.300 -0.148 0.000 1.079 97 D CA -0.216 53.713 54.000 -0.118 0.000 0.864 97 D CB 1.765 42.513 40.800 -0.087 0.000 1.048 97 D HN -0.265 nan 8.370 nan 0.000 0.523 98 V N 3.710 123.591 119.914 -0.056 0.000 2.809 98 V HA -0.158 0.891 4.120 -5.119 0.000 0.256 98 V C 1.926 178.071 176.094 0.085 0.000 1.080 98 V CA 1.613 63.916 62.300 0.005 0.000 1.102 98 V CB -0.206 31.678 31.823 0.101 0.000 0.705 98 V HN 0.579 nan 8.190 nan 0.000 0.475 99 Q N -0.654 119.188 119.800 0.070 0.000 2.389 99 Q HA 0.193 1.461 4.340 -5.119 0.000 0.204 99 Q C 0.364 176.415 176.000 0.085 0.000 0.944 99 Q CA 0.564 56.425 55.803 0.096 0.000 0.908 99 Q CB 0.378 29.158 28.738 0.070 0.000 1.002 99 Q HN 0.496 nan 8.270 nan 0.000 0.493 100 I N 3.267 123.850 120.570 0.021 0.000 2.339 100 I HA 0.268 1.366 4.170 -5.119 0.000 0.290 100 I C -2.178 173.910 176.117 -0.048 0.000 0.994 100 I CA -2.531 58.772 61.300 0.004 0.000 1.191 100 I CB 1.390 39.379 38.000 -0.019 0.000 1.343 100 I HN -0.106 nan 8.210 nan 0.000 0.458 101 P HA 0.179 nan 4.420 nan 0.000 0.274 101 P C -0.901 176.411 177.300 0.021 0.000 1.246 101 P CA -0.249 62.809 63.100 -0.070 0.000 0.795 101 P CB 0.641 32.130 31.700 -0.351 0.000 1.006 102 F N -0.402 119.627 119.950 0.131 0.000 2.384 102 F HA 0.176 1.632 4.527 -5.119 0.000 0.338 102 F C 0.575 176.442 175.800 0.112 0.000 1.103 102 F CA -0.910 57.156 58.000 0.110 0.000 1.157 102 F CB 0.513 39.619 39.000 0.176 0.000 1.167 102 F HN -0.075 nan 8.300 nan 0.000 0.529 103 V N 4.472 124.558 119.914 0.286 0.000 2.383 103 V HA 0.290 1.338 4.120 -5.119 0.000 0.275 103 V C -0.214 175.988 176.094 0.181 0.000 1.036 103 V CA -0.824 61.584 62.300 0.180 0.000 0.889 103 V CB 1.191 33.078 31.823 0.107 0.000 0.985 103 V HN 0.432 nan 8.190 nan 0.000 0.459 104 V N 4.567 124.595 119.914 0.190 0.000 2.368 104 V HA 0.229 1.278 4.120 -5.119 0.000 0.266 104 V C 0.501 176.665 176.094 0.116 0.000 1.045 104 V CA -0.417 61.978 62.300 0.158 0.000 0.899 104 V CB 1.064 32.977 31.823 0.151 0.000 1.006 104 V HN 0.973 nan 8.190 nan 0.000 0.470 105 E N 5.474 125.727 120.200 0.088 0.000 2.166 105 E HA 0.305 1.583 4.350 -5.119 0.000 0.279 105 E C -0.882 175.759 176.600 0.068 0.000 1.095 105 E CA -0.284 56.156 56.400 0.068 0.000 0.888 105 E CB 0.468 30.197 29.700 0.047 0.000 1.041 105 E HN 0.604 nan 8.360 nan 0.000 0.414 106 L N 4.365 125.633 121.223 0.076 0.000 2.325 106 L HA 0.492 1.761 4.340 -5.119 0.000 0.279 106 L C 0.026 176.925 176.870 0.047 0.000 1.054 106 L CA -0.490 54.387 54.840 0.061 0.000 0.804 106 L CB 1.408 43.506 42.059 0.066 0.000 1.200 106 L HN 0.582 nan 8.230 nan 0.000 0.436 107 E N 1.738 121.961 120.200 0.038 0.000 2.321 107 E HA 0.392 1.671 4.350 -5.119 0.000 0.278 107 E C -1.627 174.990 176.600 0.028 0.000 0.902 107 E CA -0.644 55.773 56.400 0.029 0.000 0.758 107 E CB 3.160 32.876 29.700 0.026 0.000 1.213 107 E HN 0.182 nan 8.360 nan 0.000 0.426 108 V N 4.031 123.956 119.914 0.019 0.000 2.370 108 V HA 0.420 1.469 4.120 -5.119 0.000 0.283 108 V C -0.271 175.834 176.094 0.019 0.000 1.023 108 V CA -0.537 61.774 62.300 0.020 0.000 0.857 108 V CB 0.663 32.489 31.823 0.004 0.000 0.985 108 V HN 0.478 nan 8.190 nan 0.000 0.443 109 L N 3.095 124.336 121.223 0.030 0.000 2.330 109 L HA 0.604 1.873 4.340 -5.119 0.000 0.271 109 L C -0.244 176.636 176.870 0.017 0.000 1.013 109 L CA -0.720 54.130 54.840 0.018 0.000 0.816 109 L CB 1.902 43.970 42.059 0.016 0.000 1.287 109 L HN 0.534 nan 8.230 nan 0.000 0.435 110 D N 0.828 121.227 120.400 -0.002 0.000 2.308 110 D HA 0.526 2.094 4.640 -5.119 0.000 0.251 110 D C 0.305 176.587 176.300 -0.031 0.000 1.127 110 D CA 1.194 55.181 54.000 -0.021 0.000 0.876 110 D CB 1.010 41.794 40.800 -0.026 0.000 1.176 110 D HN 0.798 nan 8.370 nan 0.000 0.446 111 G N 3.128 111.881 108.800 -0.079 0.000 2.710 111 G HA2 -0.180 0.708 3.960 -5.119 0.000 0.668 111 G HA3 -0.180 0.708 3.960 -5.119 0.000 0.668 111 G C -0.050 174.839 174.900 -0.019 0.000 1.320 111 G CA -0.393 44.636 45.100 -0.118 0.000 0.860 111 G HN 0.748 nan 8.290 nan 0.000 0.538 112 H N -0.318 118.748 119.070 -0.007 0.000 2.674 112 H HA 0.307 1.791 4.556 -5.119 0.000 0.274 112 H C 0.068 175.384 175.328 -0.020 0.000 1.121 112 H CA -0.143 55.897 56.048 -0.013 0.000 1.132 112 H CB 0.621 30.372 29.762 -0.018 0.000 1.606 112 H HN 0.442 nan 8.280 nan 0.000 0.558 113 D N 0.850 121.304 120.400 0.089 0.000 2.341 113 D HA 0.038 1.607 4.640 -5.119 0.000 0.245 113 D C -1.261 175.042 176.300 0.006 0.000 1.106 113 D CA -1.789 52.232 54.000 0.035 0.000 0.905 113 D CB 1.564 42.371 40.800 0.012 0.000 1.202 113 D HN 0.009 nan 8.370 nan 0.000 0.426 114 P HA -0.107 nan 4.420 nan 0.000 0.214 114 P C -0.512 176.756 177.300 -0.053 0.000 1.163 114 P CA 0.883 63.959 63.100 -0.040 0.000 0.883 114 P CB -0.125 31.556 31.700 -0.032 0.000 0.788 115 E N 1.611 121.789 120.200 -0.036 0.000 2.238 115 E HA 0.146 1.424 4.350 -5.119 0.000 0.264 115 E C -2.144 174.436 176.600 -0.033 0.000 1.136 115 E CA -2.018 54.359 56.400 -0.037 0.000 0.929 115 E CB -0.631 29.052 29.700 -0.028 0.000 1.010 115 E HN 0.212 nan 8.360 nan 0.000 0.440 116 P HA -0.004 nan 4.420 nan 0.000 0.264 116 P C 0.412 177.698 177.300 -0.022 0.000 1.183 116 P CA 0.170 63.248 63.100 -0.036 0.000 0.763 116 P CB 0.808 32.481 31.700 -0.046 0.000 0.807 117 G N 2.875 111.666 108.800 -0.014 0.000 2.516 117 G HA2 0.281 1.170 3.960 -5.119 0.000 0.276 117 G HA3 0.281 1.170 3.960 -5.119 0.000 0.276 117 G C -0.310 174.582 174.900 -0.013 0.000 1.390 117 G CA -0.785 44.307 45.100 -0.014 0.000 1.050 117 G HN 0.671 nan 8.290 nan 0.000 0.519 118 R N -1.297 119.195 120.500 -0.013 0.000 2.594 118 R HA 0.369 1.638 4.340 -5.119 0.000 0.272 118 R C -0.447 175.848 176.300 -0.008 0.000 1.074 118 R CA -0.742 55.351 56.100 -0.012 0.000 1.105 118 R CB 0.625 30.918 30.300 -0.012 0.000 1.008 118 R HN 0.255 nan 8.270 nan 0.000 0.472 119 L N 4.066 125.284 121.223 -0.007 0.000 2.418 119 L HA 0.096 1.365 4.340 -5.119 0.000 0.274 119 L C 0.373 177.241 176.870 -0.004 0.000 1.135 119 L CA 0.280 55.118 54.840 -0.004 0.000 0.870 119 L CB 0.694 42.751 42.059 -0.004 0.000 1.154 119 L HN 0.829 nan 8.230 nan 0.000 0.462 120 L N 4.529 125.751 121.223 -0.002 0.000 2.316 120 L HA 0.199 1.467 4.340 -5.119 0.000 0.207 120 L C 0.453 177.321 176.870 -0.002 0.000 1.070 120 L CA 0.259 55.097 54.840 -0.004 0.000 0.820 120 L CB -0.084 41.972 42.059 -0.005 0.000 0.992 120 L HN 0.797 nan 8.230 nan 0.000 0.466 121 C N -3.026 116.275 119.300 0.002 0.000 3.295 121 C HA 0.649 2.038 4.460 -5.119 0.000 0.341 121 C C -1.012 173.984 174.990 0.010 0.000 1.418 121 C CA -0.975 58.046 59.018 0.004 0.000 1.240 121 C CB 1.729 29.471 27.740 0.004 0.000 1.562 121 C HN 0.259 nan 8.230 nan 0.000 0.457 122 Q N 0.170 119.977 119.800 0.012 0.000 2.416 122 Q HA 0.778 2.046 4.340 -5.119 0.000 0.281 122 Q C -1.075 174.938 176.000 0.020 0.000 1.067 122 Q CA -0.302 55.511 55.803 0.016 0.000 0.809 122 Q CB 2.603 31.345 28.738 0.007 0.000 1.418 122 Q HN 1.455 nan 8.270 nan 0.000 0.411 123 A N 1.866 124.706 122.820 0.032 0.000 2.594 123 A HA 0.514 1.762 4.320 -5.119 0.000 0.296 123 A C -1.838 175.757 177.584 0.017 0.000 1.061 123 A CA -0.639 51.411 52.037 0.022 0.000 0.689 123 A CB 1.961 21.037 19.000 0.126 0.000 1.280 123 A HN 0.581 nan 8.150 nan 0.000 0.406 124 Q N 0.978 120.707 119.800 -0.118 0.000 2.330 124 Q HA 0.535 1.803 4.340 -5.119 0.000 0.269 124 Q C -1.648 174.198 176.000 -0.257 0.000 1.022 124 Q CA -0.404 55.349 55.803 -0.083 0.000 0.796 124 Q CB 2.153 30.858 28.738 -0.055 0.000 1.271 124 Q HN 0.807 nan 8.270 nan 0.000 0.450 125 H N 0.363 119.450 119.070 0.029 0.000 2.600 125 H HA 0.255 1.740 4.556 -5.119 0.000 0.357 125 H C -0.916 174.438 175.328 0.043 0.000 1.106 125 H CA -0.564 55.500 56.048 0.026 0.000 1.193 125 H CB 1.729 31.491 29.762 -0.000 0.000 1.594 125 H HN 0.408 nan 8.280 nan 0.000 0.526 126 E N 2.886 123.167 120.200 0.136 0.000 2.259 126 E HA 0.306 1.584 4.350 -5.119 0.000 0.281 126 E C -0.244 176.376 176.600 0.033 0.000 1.027 126 E CA -0.831 55.597 56.400 0.047 0.000 0.838 126 E CB 1.030 30.717 29.700 -0.022 0.000 1.066 126 E HN 0.247 nan 8.360 nan 0.000 0.401 127 R N 2.559 123.082 120.500 0.038 0.000 2.437 127 R HA 0.381 1.650 4.340 -5.119 0.000 0.310 127 R C -0.387 175.880 176.300 -0.055 0.000 0.955 127 R CA -0.629 55.520 56.100 0.082 0.000 0.851 127 R CB 1.167 31.654 30.300 0.311 0.000 1.161 127 R HN 0.571 nan 8.270 nan 0.000 0.446 128 H N 1.733 120.806 119.070 0.006 0.000 2.502 128 H HA 0.316 1.800 4.556 -5.120 0.000 0.338 128 H C 0.265 175.457 175.328 -0.226 0.000 1.155 128 H CA -0.249 55.800 56.048 0.002 0.000 1.237 128 H CB 1.641 31.426 29.762 0.037 0.000 1.534 128 H HN 0.475 nan 8.280 nan 0.000 0.523 129 F N 0.281 120.325 119.950 0.157 0.000 2.746 129 F HA 0.115 1.570 4.527 -5.119 0.000 0.313 129 F C 0.397 176.251 175.800 0.089 0.000 1.095 129 F CA -0.101 57.963 58.000 0.106 0.000 1.224 129 F CB 0.877 39.869 39.000 -0.014 0.000 1.060 129 F HN 0.153 nan 8.300 nan 0.000 0.584 130 L N 3.191 124.566 121.223 0.252 0.000 2.283 130 L HA 0.563 1.831 4.340 -5.119 0.000 0.281 130 L C -2.552 174.388 176.870 0.118 0.000 1.033 130 L CA -2.332 52.610 54.840 0.170 0.000 0.848 130 L CB 0.189 42.365 42.059 0.195 0.000 1.226 130 L HN -0.242 nan 8.230 nan 0.000 0.429 131 P HA 0.250 nan 4.420 nan 0.000 0.274 131 P C -2.658 174.650 177.300 0.013 0.000 1.260 131 P CA -1.251 61.868 63.100 0.032 0.000 0.793 131 P CB -0.425 31.289 31.700 0.024 0.000 1.048 132 P HA 0.089 nan 4.420 nan 0.000 0.262 132 P C 0.843 178.154 177.300 0.018 0.000 1.199 132 P CA 1.272 64.360 63.100 -0.019 0.000 0.763 132 P CB -0.325 31.357 31.700 -0.031 0.000 0.790 133 G N 1.944 110.770 108.800 0.043 0.000 2.155 133 G HA2 -0.230 0.658 3.960 -5.119 0.000 0.257 133 G HA3 -0.230 0.658 3.960 -5.119 0.000 0.257 133 G C 0.186 175.152 174.900 0.110 0.000 0.983 133 G CA -0.222 44.922 45.100 0.073 0.000 0.676 133 G HN 0.518 nan 8.290 nan 0.000 0.528 134 V N 0.153 120.141 119.914 0.123 0.000 2.530 134 V HA 0.546 1.595 4.120 -5.119 0.000 0.282 134 V C 0.362 176.618 176.094 0.270 0.000 1.048 134 V CA -0.299 62.104 62.300 0.172 0.000 0.997 134 V CB 1.260 33.180 31.823 0.160 0.000 0.987 134 V HN 0.375 nan 8.190 nan 0.000 0.477 135 W N 6.889 128.238 121.300 0.083 0.000 2.469 135 W HA 0.607 2.196 4.660 -5.118 0.000 0.320 135 W C -0.036 176.497 176.519 0.024 0.000 1.086 135 W CA -0.865 56.517 57.345 0.061 0.000 1.211 135 W CB 0.854 30.338 29.460 0.040 0.000 1.298 135 W HN 0.472 nan 8.180 nan 0.000 0.525 136 R N 5.038 125.100 120.500 -0.730 0.000 2.562 136 R HA 0.419 1.687 4.340 -5.119 0.000 0.298 136 R C -1.333 174.203 176.300 -1.274 0.000 0.961 136 R CA -0.539 55.011 56.100 -0.918 0.000 0.881 136 R CB 1.729 31.720 30.300 -0.514 0.000 1.159 136 R HN 0.704 nan 8.270 nan 0.000 0.450 137 Q N 2.515 121.660 119.800 -1.092 0.000 2.271 137 Q HA 0.260 1.528 4.340 -5.119 0.000 0.268 137 Q C -1.312 174.421 176.000 -0.446 0.000 1.021 137 Q CA -0.567 54.758 55.803 -0.798 0.000 0.802 137 Q CB 2.352 30.574 28.738 -0.860 0.000 1.282 137 Q HN 0.730 nan 8.270 nan 0.000 0.431 138 S N 1.440 116.970 115.700 -0.284 0.000 2.549 138 S HA 0.210 1.609 4.470 -5.119 0.000 0.286 138 S C -0.411 174.121 174.600 -0.113 0.000 1.314 138 S CA -0.222 57.882 58.200 -0.161 0.000 1.062 138 S CB 0.755 63.904 63.200 -0.086 0.000 0.865 138 S HN 0.405 nan 8.310 nan 0.000 0.498 139 V N 5.493 125.334 119.914 -0.121 0.000 2.407 139 V HA 0.442 1.491 4.120 -5.119 0.000 0.291 139 V C -0.311 175.699 176.094 -0.139 0.000 1.018 139 V CA -0.698 61.496 62.300 -0.176 0.000 0.842 139 V CB 1.364 32.948 31.823 -0.397 0.000 0.996 139 V HN 0.661 nan 8.190 nan 0.000 0.426 140 R N 4.108 124.553 120.500 -0.091 0.000 2.363 140 R HA 0.732 2.001 4.340 -5.119 0.000 0.297 140 R C -0.526 175.745 176.300 -0.048 0.000 1.208 140 R CA -0.263 55.806 56.100 -0.052 0.000 1.121 140 R CB 1.626 31.916 30.300 -0.017 0.000 1.124 140 R HN 0.698 nan 8.270 nan 0.000 0.561 141 A N 0.974 123.740 122.820 -0.091 0.000 2.353 141 A HA 0.708 1.957 4.320 -5.119 0.000 0.299 141 A C 0.767 178.344 177.584 -0.011 0.000 1.089 141 A CA -0.025 52.000 52.037 -0.020 0.000 0.736 141 A CB 1.165 20.174 19.000 0.015 0.000 1.195 141 A HN 0.722 nan 8.150 nan 0.000 0.447 142 G N 2.903 111.718 108.800 0.025 0.000 2.596 142 G HA2 -0.363 0.525 3.960 -5.119 0.000 0.295 142 G HA3 -0.363 0.525 3.960 -5.119 0.000 0.295 142 G C 0.982 175.901 174.900 0.031 0.000 1.240 142 G CA 0.867 45.983 45.100 0.027 0.000 0.985 142 G HN 1.624 nan 8.290 nan 0.000 0.555 143 R N -0.113 120.420 120.500 0.055 0.000 2.310 143 R HA 0.319 1.588 4.340 -5.119 0.000 0.202 143 R C 0.746 177.170 176.300 0.207 0.000 0.933 143 R CA 0.517 56.692 56.100 0.126 0.000 1.054 143 R CB -0.190 30.217 30.300 0.179 0.000 0.985 143 R HN 0.372 nan 8.270 nan 0.000 0.489 144 V N 3.701 123.635 119.914 0.033 0.000 2.485 144 V HA 0.074 1.122 4.120 -5.119 0.000 0.287 144 V C 0.287 176.398 176.094 0.029 0.000 1.022 144 V CA 0.147 62.408 62.300 -0.064 0.000 1.067 144 V CB 0.485 32.140 31.823 -0.280 0.000 0.967 144 V HN 0.267 nan 8.190 nan 0.000 0.479 145 R N 4.292 124.899 120.500 0.179 0.000 2.393 145 R HA 0.865 2.134 4.340 -5.119 0.000 0.315 145 R C -0.355 176.023 176.300 0.129 0.000 0.952 145 R CA -0.254 55.960 56.100 0.190 0.000 0.842 145 R CB 1.775 32.291 30.300 0.360 0.000 1.163 145 R HN 0.794 nan 8.270 nan 0.000 0.450 146 A N 1.299 124.137 122.820 0.030 0.000 2.564 146 A HA 0.728 1.976 4.320 -5.119 0.000 0.291 146 A C -1.200 176.332 177.584 -0.087 0.000 1.102 146 A CA -0.622 51.386 52.037 -0.047 0.000 0.660 146 A CB 2.005 20.954 19.000 -0.086 0.000 1.283 146 A HN 0.451 nan 8.150 nan 0.000 0.430 147 T N 0.778 115.272 114.554 -0.101 0.000 2.881 147 T HA 0.567 1.846 4.350 -5.119 0.000 0.290 147 T C -1.129 173.417 174.700 -0.258 0.000 1.000 147 T CA -0.259 61.712 62.100 -0.214 0.000 0.978 147 T CB 1.277 70.008 68.868 -0.228 0.000 0.997 147 T HN 1.025 nan 8.240 nan 0.000 0.443 148 L N 3.270 124.257 121.223 -0.392 0.000 2.317 148 L HA 0.804 2.072 4.340 -5.119 0.000 0.281 148 L C -1.765 174.783 176.870 -0.537 0.000 1.024 148 L CA -0.409 54.278 54.840 -0.255 0.000 0.810 148 L CB 0.501 42.505 42.059 -0.091 0.000 1.240 148 L HN 0.566 nan 8.230 nan 0.000 0.427 149 F N 5.419 125.361 119.950 -0.013 0.000 2.493 149 F HA 0.555 2.007 4.527 -5.124 0.000 0.329 149 F C -0.556 175.266 175.800 0.035 0.000 1.126 149 F CA -0.503 57.500 58.000 0.004 0.000 0.937 149 F CB 1.649 40.660 39.000 0.019 0.000 1.146 149 F HN 0.220 nan 8.300 nan 0.000 0.442 150 L N 5.457 126.815 121.223 0.225 0.000 2.322 150 L HA 0.531 1.799 4.340 -5.119 0.000 0.281 150 L C -2.347 174.469 176.870 -0.089 0.000 1.014 150 L CA -2.130 52.754 54.840 0.072 0.000 0.815 150 L CB 2.122 44.335 42.059 0.256 0.000 1.247 150 L HN 0.300 nan 8.230 nan 0.000 0.421 151 P HA 0.163 nan 4.420 nan 0.000 0.272 151 P C -2.586 174.522 177.300 -0.321 0.000 1.240 151 P CA -1.281 61.561 63.100 -0.431 0.000 0.791 151 P CB -0.391 30.929 31.700 -0.633 0.000 0.978 152 P HA 0.381 nan 4.420 nan 0.000 0.274 152 P C 0.080 177.481 177.300 0.167 0.000 1.231 152 P CA 0.481 63.613 63.100 0.053 0.000 0.790 152 P CB 0.494 32.222 31.700 0.047 0.000 0.951 153 G N 2.204 111.140 108.800 0.226 0.000 2.371 153 G HA2 -0.007 0.882 3.960 -5.119 0.000 0.663 153 G HA3 -0.007 0.882 3.960 -5.119 0.000 0.663 153 G C -2.344 172.686 174.900 0.217 0.000 1.311 153 G CA -0.458 44.783 45.100 0.234 0.000 0.985 153 G HN 0.281 nan 8.290 nan 0.000 0.566 154 P HA 0.221 nan 4.420 nan 0.000 0.216 154 P C 1.582 178.746 177.300 -0.227 0.000 1.150 154 P CA 2.537 65.604 63.100 -0.055 0.000 0.837 154 P CB -0.318 31.334 31.700 -0.080 0.000 0.786 155 G N 0.012 108.451 108.800 -0.603 0.000 2.698 155 G HA2 -0.132 0.756 3.960 -5.119 0.000 0.233 155 G HA3 -0.132 0.756 3.960 -5.119 0.000 0.233 155 G C -2.519 172.004 174.900 -0.629 0.000 1.352 155 G CA -0.316 43.957 45.100 -1.379 0.000 0.879 155 G HN 0.267 nan 8.290 nan 0.000 0.567 156 P HA 0.621 nan 4.420 nan 0.000 0.273 156 P C -0.555 176.350 177.300 -0.658 0.000 1.250 156 P CA -0.147 62.636 63.100 -0.529 0.000 0.793 156 P CB 0.204 31.794 31.700 -0.183 0.000 1.011 157 F N -1.208 118.758 119.950 0.027 0.000 2.546 157 F HA 0.465 1.919 4.527 -5.121 0.000 0.320 157 F C -2.068 173.752 175.800 0.033 0.000 1.076 157 F CA -2.710 55.296 58.000 0.011 0.000 0.928 157 F CB 0.905 39.920 39.000 0.026 0.000 1.189 157 F HN 0.103 nan 8.300 nan 0.000 0.465 158 P HA 0.211 nan 4.420 nan 0.000 0.268 158 P C -0.313 177.157 177.300 0.284 0.000 1.205 158 P CA -0.174 63.054 63.100 0.213 0.000 0.771 158 P CB 0.635 32.474 31.700 0.231 0.000 0.858 159 G N 2.428 111.328 108.800 0.167 0.000 2.415 159 G HA2 0.691 1.579 3.960 -5.119 0.000 0.327 159 G HA3 0.691 1.579 3.960 -5.119 0.000 0.327 159 G C -1.079 173.789 174.900 -0.053 0.000 1.182 159 G CA -0.639 44.517 45.100 0.093 0.000 0.924 159 G HN 0.391 nan 8.290 nan 0.000 0.470 160 I N 1.545 122.043 120.570 -0.121 0.000 2.582 160 I HA 0.387 1.485 4.170 -5.119 0.000 0.292 160 I C -0.479 175.566 176.117 -0.120 0.000 1.066 160 I CA -0.725 60.404 61.300 -0.284 0.000 1.053 160 I CB 2.552 40.205 38.000 -0.577 0.000 1.241 160 I HN 0.229 nan 8.210 nan 0.000 0.421 161 I N 3.923 124.444 120.570 -0.083 0.000 2.392 161 I HA 0.305 1.403 4.170 -5.119 0.000 0.295 161 I C -0.764 175.343 176.117 -0.016 0.000 0.985 161 I CA -0.307 60.991 61.300 -0.003 0.000 1.221 161 I CB 1.656 39.684 38.000 0.047 0.000 1.366 161 I HN 0.539 nan 8.210 nan 0.000 0.467 162 D N 7.129 127.535 120.400 0.011 0.000 2.408 162 D HA 0.539 2.107 4.640 -5.119 0.000 0.243 162 D C -1.016 175.297 176.300 0.021 0.000 1.075 162 D CA -0.283 53.698 54.000 -0.033 0.000 0.832 162 D CB 1.137 41.913 40.800 -0.040 0.000 1.162 162 D HN 0.300 nan 8.370 nan 0.000 0.515 163 I N 4.376 124.929 120.570 -0.029 0.000 2.439 163 I HA 0.293 1.391 4.170 -5.119 0.000 0.283 163 I C -0.394 175.725 176.117 0.004 0.000 1.023 163 I CA -0.848 60.515 61.300 0.105 0.000 1.100 163 I CB 0.955 39.014 38.000 0.099 0.000 1.238 163 I HN 0.292 nan 8.210 nan 0.000 0.445 164 F N 3.227 123.270 119.950 0.154 0.000 2.399 164 F HA 0.448 1.896 4.527 -5.131 0.000 0.313 164 F C 1.535 177.490 175.800 0.258 0.000 1.202 164 F CA 0.440 58.514 58.000 0.123 0.000 1.192 164 F CB 0.634 39.643 39.000 0.015 0.000 1.256 164 F HN 0.441 nan 8.300 nan 0.000 0.558 165 G N 0.153 109.198 108.800 0.408 0.000 2.509 165 G HA2 0.412 1.300 3.960 -5.119 0.000 0.269 165 G HA3 0.412 1.300 3.960 -5.119 0.000 0.269 165 G C -0.609 174.512 174.900 0.368 0.000 1.416 165 G CA -0.799 44.519 45.100 0.363 0.000 1.052 165 G HN 0.673 nan 8.290 nan 0.000 0.542 166 I N -1.925 118.826 120.570 0.302 0.000 2.932 166 I HA 0.424 1.523 4.170 -5.119 0.000 0.295 166 I C 1.187 177.401 176.117 0.162 0.000 1.227 166 I CA 0.880 62.355 61.300 0.291 0.000 1.429 166 I CB 0.416 38.529 38.000 0.189 0.000 1.339 166 I HN 1.108 nan 8.210 nan 0.000 0.589 167 G N 1.905 110.788 108.800 0.139 0.000 3.288 167 G HA2 0.375 1.263 3.960 -5.119 0.000 0.195 167 G HA3 0.375 1.263 3.960 -5.119 0.000 0.195 167 G C 0.890 175.579 174.900 -0.352 0.000 1.093 167 G CA 0.122 45.167 45.100 -0.091 0.000 0.852 167 G HN 2.228 nan 8.290 nan 0.000 0.453 168 G N -0.032 108.408 108.800 -0.601 0.000 2.697 168 G HA2 0.416 1.305 3.960 -5.119 0.000 0.240 168 G HA3 0.416 1.305 3.960 -5.119 0.000 0.240 168 G C 1.624 176.164 174.900 -0.599 0.000 1.346 168 G CA 1.519 45.974 45.100 -1.076 0.000 0.887 168 G HN 2.700 nan 8.290 nan 0.000 0.569 169 G N -2.282 106.221 108.800 -0.495 0.000 2.752 169 G HA2 0.267 1.155 3.960 -5.119 0.000 0.234 169 G HA3 0.267 1.155 3.960 -5.119 0.000 0.234 169 G C -0.266 174.279 174.900 -0.593 0.000 1.367 169 G CA 0.522 45.407 45.100 -0.358 0.000 0.879 169 G HN 2.292 nan 8.290 nan 0.000 0.563 170 L N 0.019 120.802 121.223 -0.733 0.000 2.388 170 L HA 0.736 2.004 4.340 -5.119 0.000 0.267 170 L C -0.278 176.322 176.870 -0.450 0.000 0.995 170 L CA -0.688 53.727 54.840 -0.708 0.000 0.864 170 L CB 0.939 42.316 42.059 -1.137 0.000 1.216 170 L HN 0.568 nan 8.230 nan 0.000 0.430 171 L N 4.871 125.823 121.223 -0.451 0.000 2.282 171 L HA 0.460 1.729 4.340 -5.119 0.000 0.288 171 L C 0.808 177.482 176.870 -0.325 0.000 1.033 171 L CA -0.096 54.441 54.840 -0.503 0.000 0.807 171 L CB 1.571 43.032 42.059 -0.996 0.000 1.209 171 L HN 0.614 nan 8.230 nan 0.000 0.423 172 E N 1.549 121.635 120.200 -0.190 0.000 2.473 172 E HA -0.071 1.208 4.350 -5.119 0.000 0.204 172 E C 1.056 177.599 176.600 -0.095 0.000 0.994 172 E CA 0.273 56.661 56.400 -0.019 0.000 0.945 172 E CB 0.374 30.182 29.700 0.180 0.000 0.990 172 E HN 0.753 nan 8.360 nan 0.000 0.493 173 Y N 0.446 120.761 120.300 0.025 0.000 2.352 173 Y HA -0.011 1.473 4.550 -5.111 0.000 0.292 173 Y C 2.058 178.038 175.900 0.132 0.000 1.136 173 Y CA 0.676 58.818 58.100 0.071 0.000 1.227 173 Y CB -0.490 38.036 38.460 0.110 0.000 0.991 173 Y HN -0.159 nan 8.280 nan 0.000 0.545 174 R N 0.923 121.448 120.500 0.042 0.000 2.062 174 R HA -0.005 1.264 4.340 -5.119 0.000 0.229 174 R C 2.460 178.847 176.300 0.145 0.000 1.128 174 R CA 1.169 57.377 56.100 0.181 0.000 0.960 174 R CB -0.481 29.834 30.300 0.026 0.000 0.855 174 R HN 0.444 nan 8.270 nan 0.000 0.432 175 A N 0.517 123.330 122.820 -0.011 0.000 1.898 175 A HA -0.170 1.078 4.320 -5.119 0.000 0.216 175 A C 2.155 179.564 177.584 -0.291 0.000 1.181 175 A CA 1.878 53.874 52.037 -0.068 0.000 0.620 175 A CB -0.715 18.309 19.000 0.041 0.000 0.819 175 A HN 0.584 nan 8.150 nan 0.000 0.442 176 S N 0.429 115.703 115.700 -0.710 0.000 2.359 176 S HA -0.164 1.234 4.470 -5.119 0.000 0.224 176 S C 1.888 176.408 174.600 -0.133 0.000 1.035 176 S CA 1.640 59.339 58.200 -0.836 0.000 1.018 176 S CB -0.880 61.865 63.200 -0.759 0.000 0.876 176 S HN 0.441 nan 8.310 nan 0.000 0.448 177 L N 0.728 122.018 121.223 0.112 0.000 2.056 177 L HA 0.018 1.287 4.340 -5.119 0.000 0.207 177 L C 2.735 179.931 176.870 0.543 0.000 1.078 177 L CA 1.020 56.064 54.840 0.339 0.000 0.749 177 L CB -0.638 41.655 42.059 0.389 0.000 0.901 177 L HN 0.289 nan 8.230 nan 0.000 0.433 178 L N -0.214 121.296 121.223 0.480 0.000 2.127 178 L HA -0.217 1.052 4.340 -5.119 0.000 0.211 178 L C 2.814 179.897 176.870 0.354 0.000 1.089 178 L CA 1.079 56.132 54.840 0.356 0.000 0.757 178 L CB -0.554 41.548 42.059 0.071 0.000 0.899 178 L HN 0.274 nan 8.230 nan 0.000 0.434 179 A N -0.051 122.895 122.820 0.210 0.000 2.019 179 A HA -0.130 1.118 4.320 -5.119 0.000 0.219 179 A C 2.236 179.883 177.584 0.105 0.000 1.164 179 A CA 1.486 53.614 52.037 0.152 0.000 0.644 179 A CB -0.990 18.090 19.000 0.133 0.000 0.805 179 A HN 0.465 nan 8.150 nan 0.000 0.449 180 G N -2.256 106.614 108.800 0.116 0.000 2.708 180 G HA2 -0.089 0.800 3.960 -5.119 0.000 0.210 180 G HA3 -0.089 0.800 3.960 -5.119 0.000 0.210 180 G C 0.988 175.780 174.900 -0.180 0.000 1.141 180 G CA 0.628 45.712 45.100 -0.027 0.000 0.788 180 G HN 0.744 nan 8.290 nan 0.000 0.531 181 H N -0.611 118.545 119.070 0.143 0.000 2.528 181 H HA 0.262 1.746 4.556 -5.120 0.000 0.282 181 H C 1.787 177.062 175.328 -0.088 0.000 1.097 181 H CA 0.351 56.460 56.048 0.102 0.000 1.121 181 H CB 0.737 30.631 29.762 0.219 0.000 1.590 181 H HN 0.387 nan 8.280 nan 0.000 0.553 182 G N 0.907 109.671 108.800 -0.059 0.000 2.159 182 G HA2 -0.238 0.651 3.960 -5.119 0.000 0.227 182 G HA3 -0.238 0.651 3.960 -5.119 0.000 0.227 182 G C -0.308 174.381 174.900 -0.351 0.000 0.986 182 G CA -0.423 44.547 45.100 -0.217 0.000 0.651 182 G HN 0.162 nan 8.290 nan 0.000 0.523 183 F N 1.327 121.289 119.950 0.019 0.000 2.450 183 F HA 0.762 2.219 4.527 -5.116 0.000 0.332 183 F C 0.725 176.506 175.800 -0.033 0.000 1.093 183 F CA -0.520 57.487 58.000 0.012 0.000 1.003 183 F CB 1.834 40.813 39.000 -0.035 0.000 1.151 183 F HN 0.279 nan 8.300 nan 0.000 0.474 184 A N 1.699 124.638 122.820 0.199 0.000 2.363 184 A HA 0.626 1.875 4.320 -5.119 0.000 0.270 184 A C -0.056 177.615 177.584 0.145 0.000 1.121 184 A CA -0.178 51.941 52.037 0.137 0.000 0.800 184 A CB -0.027 19.085 19.000 0.186 0.000 1.052 184 A HN 0.797 nan 8.150 nan 0.000 0.493 185 T N 0.016 114.663 114.554 0.155 0.000 2.912 185 T HA 0.565 1.844 4.350 -5.119 0.000 0.299 185 T C -0.994 173.813 174.700 0.178 0.000 1.052 185 T CA -0.569 61.612 62.100 0.135 0.000 0.996 185 T CB 1.170 70.115 68.868 0.127 0.000 1.070 185 T HN 0.693 nan 8.240 nan 0.000 0.465 186 L N 3.142 124.439 121.223 0.122 0.000 2.294 186 L HA 0.766 2.034 4.340 -5.119 0.000 0.283 186 L C 0.197 177.141 176.870 0.122 0.000 1.015 186 L CA -0.559 54.353 54.840 0.120 0.000 0.831 186 L CB 0.792 42.912 42.059 0.102 0.000 1.217 186 L HN 1.035 nan 8.230 nan 0.000 0.420 187 A N 5.245 128.163 122.820 0.162 0.000 2.396 187 A HA 0.466 1.715 4.320 -5.119 0.000 0.279 187 A C -0.740 176.893 177.584 0.082 0.000 1.165 187 A CA -0.191 51.928 52.037 0.138 0.000 0.824 187 A CB -0.118 18.992 19.000 0.183 0.000 1.100 187 A HN 0.647 nan 8.150 nan 0.000 0.516 188 L N 3.530 124.829 121.223 0.126 0.000 2.298 188 L HA 0.695 1.964 4.340 -5.119 0.000 0.284 188 L C 0.317 177.318 176.870 0.219 0.000 1.013 188 L CA -0.170 54.767 54.840 0.162 0.000 0.824 188 L CB 1.146 43.344 42.059 0.231 0.000 1.221 188 L HN 0.743 nan 8.230 nan 0.000 0.418 189 A N 4.318 127.202 122.820 0.107 0.000 2.316 189 A HA 0.533 1.781 4.320 -5.119 0.000 0.284 189 A C -0.439 177.293 177.584 0.247 0.000 1.115 189 A CA 0.084 52.127 52.037 0.010 0.000 0.812 189 A CB 0.232 19.064 19.000 -0.280 0.000 1.064 189 A HN 0.937 nan 8.150 nan 0.000 0.489 190 Y N -0.956 119.413 120.300 0.114 0.000 2.515 190 Y HA 0.481 1.984 4.550 -5.079 0.000 0.267 190 Y C -0.317 175.646 175.900 0.104 0.000 1.058 190 Y CA -0.430 57.671 58.100 0.001 0.000 1.231 190 Y CB -0.191 38.388 38.460 0.199 0.000 1.350 190 Y HN 0.797 nan 8.280 nan 0.000 0.554 191 Y N -1.703 118.435 120.300 -0.271 0.000 2.689 191 Y HA 0.530 1.994 4.550 -5.144 0.000 0.333 191 Y C -0.075 175.770 175.900 -0.093 0.000 1.208 191 Y CA -2.471 55.551 58.100 -0.129 0.000 1.055 191 Y CB 0.370 38.789 38.460 -0.067 0.000 1.304 191 Y HN -0.032 nan 8.280 nan 0.000 0.455 192 N N 0.931 119.575 118.700 -0.092 0.000 2.738 192 N HA -0.245 1.423 4.740 -5.119 0.000 0.249 192 N C -1.595 173.879 175.510 -0.059 0.000 1.047 192 N CA 1.523 54.463 53.050 -0.183 0.000 0.707 192 N CB -1.111 37.054 38.487 -0.535 0.000 0.937 192 N HN 0.813 nan 8.380 nan 0.000 0.545 193 F N 0.178 120.025 119.950 -0.173 0.000 2.749 193 F HA 0.253 1.702 4.527 -5.129 0.000 0.339 193 F C 0.757 176.505 175.800 -0.087 0.000 1.211 193 F CA -0.297 57.619 58.000 -0.141 0.000 1.099 193 F CB 0.665 39.570 39.000 -0.158 0.000 1.359 193 F HN 0.200 nan 8.300 nan 0.000 0.549 194 E N 2.143 121.974 120.200 -0.615 0.000 3.374 194 E HA -0.382 0.897 4.350 -5.119 0.000 0.375 194 E C 0.312 176.789 176.600 -0.205 0.000 1.535 194 E CA 2.018 58.143 56.400 -0.457 0.000 1.664 194 E CB -0.559 28.775 29.700 -0.609 0.000 1.707 194 E HN 0.856 nan 8.360 nan 0.000 0.469 195 D N 1.259 121.571 120.400 -0.146 0.000 2.349 195 D HA 0.131 1.699 4.640 -5.119 0.000 0.224 195 D C 0.811 177.090 176.300 -0.035 0.000 1.029 195 D CA 0.217 54.175 54.000 -0.070 0.000 0.879 195 D CB -0.154 40.615 40.800 -0.051 0.000 0.906 195 D HN 0.140 nan 8.370 nan 0.000 0.528 196 L N 0.378 121.587 121.223 -0.024 0.000 2.476 196 L HA 0.241 1.509 4.340 -5.119 0.000 0.264 196 L C -1.618 175.255 176.870 0.005 0.000 1.224 196 L CA -1.885 52.945 54.840 -0.016 0.000 0.821 196 L CB -0.141 41.919 42.059 0.002 0.000 1.101 196 L HN -0.101 nan 8.230 nan 0.000 0.488 197 P HA -0.051 nan 4.420 nan 0.000 0.269 197 P C -0.457 176.905 177.300 0.104 0.000 1.205 197 P CA 0.174 63.300 63.100 0.044 0.000 0.780 197 P CB 0.334 32.057 31.700 0.038 0.000 0.858 198 N N 0.978 119.736 118.700 0.097 0.000 2.322 198 N HA 0.025 1.693 4.740 -5.119 0.000 0.194 198 N C 0.391 176.032 175.510 0.218 0.000 1.126 198 N CA 0.239 53.367 53.050 0.130 0.000 0.845 198 N CB 0.110 38.638 38.487 0.068 0.000 0.976 198 N HN 0.589 nan 8.380 nan 0.000 0.475 199 N N -0.732 118.078 118.700 0.183 0.000 3.344 199 N HA 0.230 1.898 4.740 -5.119 0.000 0.296 199 N C -0.993 174.398 175.510 -0.199 0.000 1.571 199 N CA -0.505 52.572 53.050 0.044 0.000 0.844 199 N CB 0.934 39.438 38.487 0.029 0.000 1.718 199 N HN -0.277 nan 8.380 nan 0.000 0.589 200 M N 1.350 120.802 119.600 -0.247 0.000 3.124 200 M HA 0.220 1.628 4.480 -5.119 0.000 0.298 200 M C -0.709 175.546 176.300 -0.075 0.000 1.403 200 M CA -0.306 54.849 55.300 -0.241 0.000 0.651 200 M CB -0.275 32.086 32.600 -0.398 0.000 1.412 200 M HN 0.494 nan 8.290 nan 0.000 0.477 201 D N 0.929 121.310 120.400 -0.031 0.000 2.347 201 D HA 0.068 1.637 4.640 -5.119 0.000 0.213 201 D C 0.146 176.452 176.300 0.010 0.000 0.985 201 D CA 0.757 54.758 54.000 0.001 0.000 0.879 201 D CB 0.494 41.299 40.800 0.008 0.000 0.919 201 D HN 0.359 nan 8.370 nan 0.000 0.526 202 N N -0.538 118.169 118.700 0.011 0.000 2.635 202 N HA 0.200 1.868 4.740 -5.119 0.000 0.260 202 N C -1.785 173.749 175.510 0.041 0.000 1.078 202 N CA -0.384 52.679 53.050 0.022 0.000 1.012 202 N CB 1.630 40.130 38.487 0.021 0.000 1.677 202 N HN -0.252 nan 8.380 nan 0.000 0.514 203 I N 2.000 122.595 120.570 0.041 0.000 2.291 203 I HA 0.293 1.392 4.170 -5.119 0.000 0.290 203 I C -0.184 175.990 176.117 0.096 0.000 1.050 203 I CA -0.257 61.088 61.300 0.075 0.000 1.245 203 I CB 1.109 39.110 38.000 0.001 0.000 1.405 203 I HN 0.361 nan 8.210 nan 0.000 0.478 204 S N 6.676 122.479 115.700 0.171 0.000 2.422 204 S HA 0.372 1.770 4.470 -5.119 0.000 0.308 204 S C 1.154 175.954 174.600 0.334 0.000 1.097 204 S CA -0.649 57.658 58.200 0.179 0.000 1.099 204 S CB 1.323 64.605 63.200 0.135 0.000 0.976 204 S HN 0.545 nan 8.310 nan 0.000 0.471 205 L N 2.512 123.915 121.223 0.301 0.000 2.376 205 L HA -0.072 1.196 4.340 -5.119 0.000 0.219 205 L C 1.886 179.003 176.870 0.411 0.000 1.133 205 L CA 0.917 55.975 54.840 0.364 0.000 0.816 205 L CB -0.276 41.832 42.059 0.081 0.000 0.933 205 L HN 0.566 nan 8.230 nan 0.000 0.449 206 E N -0.458 119.970 120.200 0.379 0.000 2.118 206 E HA -0.279 1.000 4.350 -5.119 0.000 0.195 206 E C 1.838 178.550 176.600 0.187 0.000 0.992 206 E CA 1.333 57.907 56.400 0.289 0.000 0.804 206 E CB -0.356 29.457 29.700 0.188 0.000 0.741 206 E HN 0.423 nan 8.360 nan 0.000 0.458 207 Y N -0.014 120.307 120.300 0.035 0.000 2.165 207 Y HA -0.274 0.862 4.550 -5.690 0.000 0.286 207 Y C 1.546 177.309 175.900 -0.229 0.000 1.155 207 Y CA 1.667 59.672 58.100 -0.159 0.000 1.164 207 Y CB -0.239 38.022 38.460 -0.332 0.000 0.978 207 Y HN 0.021 nan 8.280 nan 0.000 0.513 208 F N 0.185 120.158 119.950 0.037 0.000 2.367 208 F HA -0.017 4.861 4.527 0.585 0.000 0.298 208 F C 2.467 178.234 175.800 -0.055 0.000 1.094 208 F CA 1.293 59.270 58.000 -0.037 0.000 1.409 208 F CB -0.590 38.429 39.000 0.033 0.000 1.064 208 F HN 0.107 nan 8.300 nan 0.000 0.528 209 E N 0.927 121.209 120.200 0.137 0.000 2.110 209 E HA -0.221 1.058 4.350 -5.119 0.000 0.193 209 E C 1.799 178.423 176.600 0.040 0.000 0.988 209 E CA 1.536 57.992 56.400 0.093 0.000 0.804 209 E CB -0.060 29.732 29.700 0.153 0.000 0.745 209 E HN 0.483 nan 8.360 nan 0.000 0.458 210 E N 0.058 120.241 120.200 -0.028 0.000 2.106 210 E HA -0.166 1.113 4.350 -5.119 0.000 0.192 210 E C 2.000 178.565 176.600 -0.059 0.000 0.984 210 E CA 0.881 57.248 56.400 -0.054 0.000 0.806 210 E CB -0.103 29.527 29.700 -0.116 0.000 0.750 210 E HN 0.377 nan 8.360 nan 0.000 0.458 211 A N 0.874 123.601 122.820 -0.156 0.000 1.898 211 A HA -0.130 1.119 4.320 -5.119 0.000 0.216 211 A C 2.486 180.115 177.584 0.075 0.000 1.181 211 A CA 1.021 53.015 52.037 -0.071 0.000 0.620 211 A CB -0.601 18.315 19.000 -0.140 0.000 0.819 211 A HN 0.111 nan 8.150 nan 0.000 0.442 212 V N -0.934 119.018 119.914 0.063 0.000 2.287 212 V HA -0.336 0.713 4.120 -5.119 0.000 0.248 212 V C 2.687 178.831 176.094 0.083 0.000 1.053 212 V CA 2.026 64.372 62.300 0.076 0.000 1.027 212 V CB -1.254 30.605 31.823 0.061 0.000 0.646 212 V HN 0.786 nan 8.190 nan 0.000 0.447 213 C N -0.754 118.594 119.300 0.080 0.000 2.413 213 C HA -0.230 1.158 4.460 -5.119 0.000 0.276 213 C C 2.696 177.740 174.990 0.090 0.000 1.248 213 C CA 1.321 60.384 59.018 0.075 0.000 1.742 213 C CB -1.041 26.742 27.740 0.070 0.000 2.017 213 C HN 0.711 nan 8.230 nan 0.000 0.481 214 Y N 0.570 120.882 120.300 0.019 0.000 2.165 214 Y HA -0.171 1.310 4.550 -5.116 0.000 0.286 214 Y C 2.349 178.298 175.900 0.080 0.000 1.155 214 Y CA 2.210 60.335 58.100 0.043 0.000 1.164 214 Y CB -0.352 38.118 38.460 0.017 0.000 0.978 214 Y HN 0.197 nan 8.280 nan 0.000 0.513 215 M N -0.341 119.323 119.600 0.107 0.000 2.123 215 M HA -0.138 1.271 4.480 -5.119 0.000 0.263 215 M C 2.207 178.509 176.300 0.005 0.000 1.069 215 M CA 1.444 56.771 55.300 0.045 0.000 1.133 215 M CB -1.061 31.605 32.600 0.110 0.000 1.356 215 M HN 0.371 nan 8.290 nan 0.000 0.415 216 L N -0.517 120.719 121.223 0.021 0.000 2.362 216 L HA -0.182 1.086 4.340 -5.119 0.000 0.219 216 L C 1.956 178.823 176.870 -0.005 0.000 1.134 216 L CA 0.820 55.670 54.840 0.017 0.000 0.807 216 L CB -0.395 41.679 42.059 0.024 0.000 0.927 216 L HN 0.417 nan 8.230 nan 0.000 0.447 217 Q N -1.814 117.962 119.800 -0.039 0.000 2.360 217 Q HA 0.024 1.293 4.340 -5.119 0.000 0.202 217 Q C 0.477 176.417 176.000 -0.100 0.000 0.915 217 Q CA -0.111 55.655 55.803 -0.062 0.000 0.943 217 Q CB 0.316 29.018 28.738 -0.060 0.000 1.064 217 Q HN 0.357 nan 8.270 nan 0.000 0.511 218 H N 1.068 120.013 119.070 -0.208 0.000 2.722 218 H HA 0.055 1.540 4.556 -5.119 0.000 0.328 218 H C -1.856 173.421 175.328 -0.086 0.000 1.067 218 H CA -1.776 54.152 56.048 -0.201 0.000 1.447 218 H CB 1.522 31.127 29.762 -0.262 0.000 1.469 218 H HN -0.058 nan 8.280 nan 0.000 0.544 219 P HA -0.113 nan 4.420 nan 0.000 0.221 219 P C 0.865 178.181 177.300 0.027 0.000 1.145 219 P CA 1.025 64.056 63.100 -0.116 0.000 0.795 219 P CB 0.415 31.995 31.700 -0.200 0.000 0.775 220 Q N -1.105 118.852 119.800 0.262 0.000 2.247 220 Q HA 0.149 1.418 4.340 -5.119 0.000 0.204 220 Q C -0.092 176.062 176.000 0.256 0.000 0.872 220 Q CA 0.083 56.043 55.803 0.261 0.000 0.951 220 Q CB 0.607 29.596 28.738 0.418 0.000 1.099 220 Q HN 0.148 nan 8.270 nan 0.000 0.501 221 V N 1.448 121.489 119.914 0.212 0.000 2.370 221 V HA 0.139 1.188 4.120 -5.119 0.000 0.279 221 V C 1.336 177.475 176.094 0.075 0.000 1.029 221 V CA -0.213 62.177 62.300 0.149 0.000 0.870 221 V CB 1.761 33.655 31.823 0.119 0.000 0.984 221 V HN 0.118 nan 8.190 nan 0.000 0.451 222 K N 3.989 124.427 120.400 0.063 0.000 1.985 222 K HA 0.085 1.334 4.320 -5.119 0.000 0.210 222 K C 1.055 177.668 176.600 0.022 0.000 1.047 222 K CA 1.430 57.728 56.287 0.018 0.000 0.932 222 K CB -0.343 32.168 32.500 0.018 0.000 0.716 222 K HN 1.105 nan 8.250 nan 0.000 0.439 223 G N -0.400 108.423 108.800 0.038 0.000 2.741 223 G HA2 -0.208 0.680 3.960 -5.119 0.000 0.222 223 G HA3 -0.208 0.680 3.960 -5.119 0.000 0.222 223 G C -1.612 173.302 174.900 0.023 0.000 1.364 223 G CA -0.148 44.969 45.100 0.029 0.000 0.866 223 G HN 0.279 nan 8.290 nan 0.000 0.555 224 P HA 0.194 nan 4.420 nan 0.000 0.222 224 P C 1.171 178.483 177.300 0.020 0.000 1.153 224 P CA 2.116 65.226 63.100 0.016 0.000 0.798 224 P CB -0.048 31.659 31.700 0.012 0.000 0.796 225 G N -0.100 108.715 108.800 0.025 0.000 2.667 225 G HA2 0.600 1.488 3.960 -5.119 0.000 0.310 225 G HA3 0.600 1.488 3.960 -5.119 0.000 0.310 225 G C -0.799 174.118 174.900 0.029 0.000 1.259 225 G CA -0.628 44.487 45.100 0.026 0.000 1.019 225 G HN 0.055 nan 8.290 nan 0.000 0.496 226 I N -1.955 118.630 120.570 0.025 0.000 2.750 226 I HA 0.794 1.893 4.170 -5.119 0.000 0.308 226 I C 0.553 176.670 176.117 -0.000 0.000 1.016 226 I CA -1.632 59.674 61.300 0.010 0.000 1.098 226 I CB 1.467 39.474 38.000 0.011 0.000 1.279 226 I HN 0.598 nan 8.210 nan 0.000 0.454 227 G N 3.501 112.255 108.800 -0.078 0.000 2.425 227 G HA2 0.680 1.569 3.960 -5.119 0.000 0.302 227 G HA3 0.680 1.569 3.960 -5.119 0.000 0.302 227 G C -0.903 173.951 174.900 -0.076 0.000 1.159 227 G CA -0.773 44.275 45.100 -0.088 0.000 0.865 227 G HN 0.644 nan 8.290 nan 0.000 0.515 228 L N 1.154 122.447 121.223 0.117 0.000 2.362 228 L HA 0.510 1.779 4.340 -5.119 0.000 0.275 228 L C -1.030 175.960 176.870 0.199 0.000 0.998 228 L CA -0.967 53.924 54.840 0.086 0.000 0.820 228 L CB 2.152 44.240 42.059 0.049 0.000 1.270 228 L HN 0.318 nan 8.230 nan 0.000 0.415 229 L N 2.693 123.970 121.223 0.091 0.000 2.372 229 L HA 0.863 2.132 4.340 -5.119 0.000 0.273 229 L C -0.331 176.505 176.870 -0.057 0.000 0.989 229 L CA 0.059 54.939 54.840 0.066 0.000 0.841 229 L CB 1.610 43.708 42.059 0.065 0.000 1.225 229 L HN 0.562 nan 8.230 nan 0.000 0.414 230 G N 4.693 113.443 108.800 -0.083 0.000 2.571 230 G HA2 0.618 1.507 3.960 -5.119 0.000 0.304 230 G HA3 0.618 1.507 3.960 -5.119 0.000 0.304 230 G C -1.772 173.044 174.900 -0.139 0.000 1.314 230 G CA -0.560 44.468 45.100 -0.121 0.000 0.975 230 G HN 0.678 nan 8.290 nan 0.000 0.485 231 I N 1.312 121.776 120.570 -0.177 0.000 2.404 231 I HA 0.572 1.670 4.170 -5.119 0.000 0.293 231 I C 0.729 176.814 176.117 -0.054 0.000 0.992 231 I CA 0.267 61.477 61.300 -0.151 0.000 1.149 231 I CB 1.693 39.564 38.000 -0.214 0.000 1.315 231 I HN 0.881 nan 8.210 nan 0.000 0.446 232 S N 4.070 119.760 115.700 -0.017 0.000 3.987 232 S HA -0.289 1.110 4.470 -5.119 0.000 0.627 232 S C 0.697 175.482 174.600 0.309 0.000 2.101 232 S CA 1.058 59.336 58.200 0.131 0.000 4.035 232 S CB -1.104 62.096 63.200 0.001 0.000 0.223 232 S HN 0.873 nan 8.310 nan 0.000 0.734 233 L N 2.772 124.167 121.223 0.287 0.000 2.079 233 L HA 0.131 1.399 4.340 -5.119 0.000 0.210 233 L C 2.442 179.378 176.870 0.110 0.000 1.081 233 L CA 3.169 58.166 54.840 0.262 0.000 0.752 233 L CB -1.386 40.823 42.059 0.251 0.000 0.896 233 L HN 0.764 nan 8.230 nan 0.000 0.433 234 G N -1.102 107.768 108.800 0.117 0.000 2.442 234 G HA2 -0.296 0.593 3.960 -5.119 0.000 0.219 234 G HA3 -0.296 0.593 3.960 -5.119 0.000 0.219 234 G C 1.606 176.475 174.900 -0.053 0.000 1.141 234 G CA 0.896 46.004 45.100 0.013 0.000 0.763 234 G HN 0.664 nan 8.290 nan 0.000 0.554 235 A N 1.010 123.824 122.820 -0.009 0.000 1.902 235 A HA -0.050 1.199 4.320 -5.119 0.000 0.217 235 A C 2.102 179.654 177.584 -0.053 0.000 1.181 235 A CA 2.043 54.062 52.037 -0.031 0.000 0.623 235 A CB -0.358 18.646 19.000 0.008 0.000 0.818 235 A HN 0.286 nan 8.150 nan 0.000 0.443 236 D N 0.064 120.447 120.400 -0.028 0.000 2.144 236 D HA -0.097 1.471 4.640 -5.119 0.000 0.200 236 D C 1.869 178.084 176.300 -0.141 0.000 0.978 236 D CA 1.108 55.058 54.000 -0.084 0.000 0.833 236 D CB -0.326 40.434 40.800 -0.067 0.000 0.961 236 D HN 0.539 nan 8.370 nan 0.000 0.470 237 I N 0.550 120.997 120.570 -0.206 0.000 2.226 237 I HA -0.269 0.830 4.170 -5.119 0.000 0.245 237 I C 2.473 178.410 176.117 -0.301 0.000 1.100 237 I CA 0.606 61.684 61.300 -0.370 0.000 1.374 237 I CB -0.219 37.391 38.000 -0.651 0.000 1.057 237 I HN 0.055 nan 8.210 nan 0.000 0.413 238 C N 0.736 119.914 119.300 -0.203 0.000 2.429 238 C HA -0.142 1.247 4.460 -5.119 0.000 0.277 238 C C 2.742 177.670 174.990 -0.104 0.000 1.262 238 C CA 0.648 59.587 59.018 -0.131 0.000 1.733 238 C CB -1.016 26.676 27.740 -0.080 0.000 2.010 238 C HN 0.456 nan 8.230 nan 0.000 0.483 239 L N 0.572 121.734 121.223 -0.103 0.000 2.131 239 L HA -0.144 1.124 4.340 -5.119 0.000 0.210 239 L C 2.608 179.429 176.870 -0.081 0.000 1.092 239 L CA 1.367 56.151 54.840 -0.093 0.000 0.759 239 L CB -0.578 41.422 42.059 -0.098 0.000 0.903 239 L HN 0.319 nan 8.230 nan 0.000 0.435 240 S N -0.471 115.184 115.700 -0.075 0.000 2.371 240 S HA -0.112 1.286 4.470 -5.119 0.000 0.224 240 S C 1.996 176.620 174.600 0.040 0.000 1.029 240 S CA 1.252 59.463 58.200 0.018 0.000 0.978 240 S CB -0.172 63.009 63.200 -0.033 0.000 0.833 240 S HN 0.297 nan 8.310 nan 0.000 0.466 241 M N 1.395 120.951 119.600 -0.074 0.000 2.080 241 M HA -0.140 1.269 4.480 -5.119 0.000 0.260 241 M C 2.495 178.758 176.300 -0.061 0.000 1.068 241 M CA 1.632 56.887 55.300 -0.076 0.000 1.109 241 M CB -0.610 31.939 32.600 -0.085 0.000 1.342 241 M HN 0.395 nan 8.290 nan 0.000 0.405 242 A N -0.580 122.200 122.820 -0.067 0.000 1.978 242 A HA -0.137 1.111 4.320 -5.119 0.000 0.220 242 A C 2.245 179.755 177.584 -0.123 0.000 1.170 242 A CA 2.116 54.108 52.037 -0.075 0.000 0.636 242 A CB -0.670 18.290 19.000 -0.066 0.000 0.810 242 A HN 0.478 nan 8.150 nan 0.000 0.448 243 S N -1.828 113.775 115.700 -0.161 0.000 2.436 243 S HA 0.105 1.504 4.470 -5.119 0.000 0.228 243 S C 1.127 175.405 174.600 -0.537 0.000 1.014 243 S CA 0.936 58.925 58.200 -0.352 0.000 0.950 243 S CB -0.256 62.698 63.200 -0.409 0.000 0.784 243 S HN 0.579 nan 8.310 nan 0.000 0.504 244 F N 0.452 120.288 119.950 -0.190 0.000 2.752 244 F HA 0.462 1.920 4.527 -5.114 0.000 0.310 244 F C 0.429 176.044 175.800 -0.310 0.000 1.097 244 F CA -0.181 57.664 58.000 -0.259 0.000 1.238 244 F CB 0.320 39.058 39.000 -0.437 0.000 1.061 244 F HN -0.030 nan 8.300 nan 0.000 0.591 245 L N 0.357 121.519 121.223 -0.102 0.000 2.332 245 L HA 0.431 1.699 4.340 -5.119 0.000 0.269 245 L C 0.048 176.904 176.870 -0.023 0.000 1.016 245 L CA -1.219 53.569 54.840 -0.087 0.000 0.809 245 L CB 1.029 43.032 42.059 -0.093 0.000 1.280 245 L HN -0.308 nan 8.230 nan 0.000 0.447 246 K N 1.411 121.820 120.400 0.015 0.000 2.154 246 K HA 0.220 1.469 4.320 -5.119 0.000 0.264 246 K C -0.019 176.591 176.600 0.016 0.000 1.008 246 K CA -0.333 55.967 56.287 0.022 0.000 0.937 246 K CB 0.599 33.125 32.500 0.043 0.000 1.002 246 K HN 0.630 nan 8.250 nan 0.000 0.469 247 N N -0.951 117.757 118.700 0.013 0.000 2.818 247 N HA -0.154 1.515 4.740 -5.119 0.000 0.250 247 N C -0.844 174.675 175.510 0.015 0.000 1.108 247 N CA 0.465 53.524 53.050 0.016 0.000 0.745 247 N CB -1.564 36.937 38.487 0.023 0.000 1.104 247 N HN 0.200 nan 8.380 nan 0.000 0.557 248 V N 0.735 120.653 119.914 0.006 0.000 2.364 248 V HA 0.208 1.257 4.120 -5.119 0.000 0.272 248 V C 1.328 177.428 176.094 0.010 0.000 1.036 248 V CA -0.028 62.278 62.300 0.009 0.000 0.880 248 V CB 1.706 33.527 31.823 -0.003 0.000 0.991 248 V HN 0.196 nan 8.190 nan 0.000 0.460 249 S N 3.209 118.924 115.700 0.025 0.000 2.421 249 S HA 0.431 1.830 4.470 -5.119 0.000 0.224 249 S C 0.623 175.231 174.600 0.012 0.000 1.035 249 S CA 0.771 58.984 58.200 0.021 0.000 0.953 249 S CB 0.375 63.599 63.200 0.040 0.000 0.810 249 S HN 0.975 nan 8.310 nan 0.000 0.497 250 A N 0.286 123.151 122.820 0.075 0.000 2.594 250 A HA 0.641 1.890 4.320 -5.119 0.000 0.296 250 A C -1.074 176.682 177.584 0.287 0.000 1.061 250 A CA -0.570 51.534 52.037 0.110 0.000 0.689 250 A CB 1.276 20.280 19.000 0.007 0.000 1.280 250 A HN 0.039 nan 8.150 nan 0.000 0.406 251 T N 1.239 115.957 114.554 0.274 0.000 2.879 251 T HA 0.568 1.846 4.350 -5.119 0.000 0.290 251 T C -0.965 173.735 174.700 -0.001 0.000 0.993 251 T CA -0.381 61.813 62.100 0.157 0.000 0.975 251 T CB 1.425 70.314 68.868 0.035 0.000 0.981 251 T HN 0.706 nan 8.240 nan 0.000 0.439 252 V N 2.979 122.856 119.914 -0.062 0.000 2.417 252 V HA 0.705 1.754 4.120 -5.119 0.000 0.291 252 V C 0.068 176.058 176.094 -0.174 0.000 1.024 252 V CA -0.647 61.473 62.300 -0.299 0.000 0.861 252 V CB 1.755 33.321 31.823 -0.428 0.000 0.985 252 V HN 0.916 nan 8.190 nan 0.000 0.436 253 S N 6.272 121.857 115.700 -0.192 0.000 2.478 253 S HA 0.711 2.109 4.470 -5.119 0.000 0.312 253 S C -0.839 173.694 174.600 -0.112 0.000 1.094 253 S CA -0.580 57.546 58.200 -0.123 0.000 1.081 253 S CB 0.744 63.886 63.200 -0.096 0.000 1.007 253 S HN 0.532 nan 8.310 nan 0.000 0.475 254 I N 4.577 125.092 120.570 -0.090 0.000 2.330 254 I HA 0.358 1.456 4.170 -5.119 0.000 0.289 254 I C 0.033 176.125 176.117 -0.043 0.000 1.001 254 I CA -0.742 60.511 61.300 -0.078 0.000 1.193 254 I CB 1.006 38.939 38.000 -0.111 0.000 1.345 254 I HN 0.697 nan 8.210 nan 0.000 0.461 255 N N 4.051 122.771 118.700 0.034 0.000 2.716 255 N HA -0.152 1.516 4.740 -5.119 0.000 0.250 255 N C 0.276 176.045 175.510 0.432 0.000 1.033 255 N CA 0.970 54.137 53.050 0.195 0.000 0.727 255 N CB -0.802 37.693 38.487 0.013 0.000 0.950 255 N HN 0.938 nan 8.380 nan 0.000 0.541 256 G N -0.601 108.351 108.800 0.254 0.000 2.621 256 G HA2 0.377 1.266 3.960 -5.119 0.000 0.271 256 G HA3 0.377 1.266 3.960 -5.119 0.000 0.271 256 G C 0.902 175.798 174.900 -0.005 0.000 1.236 256 G CA 0.309 45.545 45.100 0.226 0.000 0.958 256 G HN 0.335 nan 8.290 nan 0.000 0.512 257 S N -2.795 112.624 115.700 -0.467 0.000 2.575 257 S HA 0.354 1.752 4.470 -5.119 0.000 0.230 257 S C 1.695 175.846 174.600 -0.749 0.000 1.062 257 S CA 1.078 58.625 58.200 -1.088 0.000 0.913 257 S CB 0.416 62.419 63.200 -1.994 0.000 0.837 257 S HN 2.317 nan 8.310 nan 0.000 0.487 258 G N 2.107 110.650 108.800 -0.430 0.000 2.147 258 G HA2 -0.201 0.687 3.960 -5.119 0.000 0.244 258 G HA3 -0.201 0.687 3.960 -5.119 0.000 0.244 258 G C -0.063 174.675 174.900 -0.271 0.000 1.005 258 G CA 0.527 45.463 45.100 -0.272 0.000 0.713 258 G HN 1.376 nan 8.290 nan 0.000 0.515 259 I N -3.725 116.640 120.570 -0.343 0.000 3.102 259 I HA 0.815 1.913 4.170 -5.119 0.000 0.310 259 I C -0.112 175.885 176.117 -0.199 0.000 1.246 259 I CA -1.014 60.134 61.300 -0.252 0.000 0.979 259 I CB 1.822 39.640 38.000 -0.304 0.000 1.267 259 I HN 0.145 nan 8.210 nan 0.000 0.451 260 S N 1.951 117.584 115.700 -0.111 0.000 2.505 260 S HA 0.587 1.985 4.470 -5.119 0.000 0.276 260 S C 0.504 175.073 174.600 -0.052 0.000 1.274 260 S CA 0.410 58.572 58.200 -0.064 0.000 1.053 260 S CB 0.514 63.696 63.200 -0.029 0.000 0.919 260 S HN 0.947 nan 8.310 nan 0.000 0.490 261 G N 3.927 112.717 108.800 -0.016 0.000 2.651 261 G HA2 0.072 0.960 3.960 -5.119 0.000 0.226 261 G HA3 0.072 0.960 3.960 -5.119 0.000 0.226 261 G C 0.919 175.896 174.900 0.128 0.000 1.542 261 G CA -0.081 45.041 45.100 0.037 0.000 0.868 261 G HN 0.719 nan 8.290 nan 0.000 0.588 262 N N -0.840 117.964 118.700 0.174 0.000 2.395 262 N HA 0.126 1.794 4.740 -5.119 0.000 0.175 262 N C 0.212 175.806 175.510 0.140 0.000 1.029 262 N CA 0.678 53.871 53.050 0.240 0.000 0.897 262 N CB 0.518 39.165 38.487 0.268 0.000 0.991 262 N HN 0.345 nan 8.380 nan 0.000 0.441 263 T N -0.354 114.252 114.554 0.088 0.000 2.893 263 T HA 0.606 1.885 4.350 -5.119 0.000 0.293 263 T C -1.042 173.673 174.700 0.025 0.000 1.027 263 T CA -0.863 61.268 62.100 0.052 0.000 0.988 263 T CB 1.444 70.339 68.868 0.045 0.000 1.043 263 T HN 0.115 nan 8.240 nan 0.000 0.461 264 A N 4.234 127.063 122.820 0.015 0.000 2.483 264 A HA 0.589 1.837 4.320 -5.119 0.000 0.238 264 A C 0.105 177.682 177.584 -0.011 0.000 1.070 264 A CA -0.206 51.831 52.037 0.000 0.000 0.770 264 A CB -0.261 18.737 19.000 -0.002 0.000 1.008 264 A HN 0.859 nan 8.150 nan 0.000 0.497 265 I N 2.150 122.704 120.570 -0.027 0.000 2.330 265 I HA 0.216 1.315 4.170 -5.119 0.000 0.289 265 I C -0.408 175.656 176.117 -0.087 0.000 1.001 265 I CA -0.143 61.127 61.300 -0.051 0.000 1.193 265 I CB 1.291 39.258 38.000 -0.056 0.000 1.345 265 I HN 0.707 nan 8.210 nan 0.000 0.461 266 N N 5.557 124.210 118.700 -0.079 0.000 2.361 266 N HA 0.548 2.216 4.740 -5.119 0.000 0.302 266 N C -1.484 173.970 175.510 -0.094 0.000 1.074 266 N CA -0.704 52.285 53.050 -0.101 0.000 0.850 266 N CB 1.968 40.428 38.487 -0.046 0.000 1.228 266 N HN 0.451 nan 8.380 nan 0.000 0.491 267 Y N 2.303 122.380 120.300 -0.372 0.000 2.298 267 Y HA 0.261 1.732 4.550 -5.133 0.000 0.322 267 Y C 0.172 175.902 175.900 -0.283 0.000 1.138 267 Y CA -0.597 57.291 58.100 -0.353 0.000 1.127 267 Y CB 0.301 38.401 38.460 -0.600 0.000 1.178 267 Y HN 0.644 nan 8.280 nan 0.000 0.428 268 K N 1.549 121.601 120.400 -0.580 0.000 1.902 268 K HA -0.322 0.926 4.320 -5.119 0.000 0.144 268 K C 0.519 177.012 176.600 -0.179 0.000 0.912 268 K CA 2.141 58.186 56.287 -0.403 0.000 0.315 268 K CB -1.208 30.980 32.500 -0.520 0.000 0.723 268 K HN 0.957 nan 8.250 nan 0.000 0.785 269 H N 0.343 119.323 119.070 -0.150 0.000 2.507 269 H HA 0.437 1.924 4.556 -5.116 0.000 0.294 269 H C -0.601 174.708 175.328 -0.032 0.000 1.064 269 H CA -0.039 55.968 56.048 -0.069 0.000 1.138 269 H CB 0.385 30.123 29.762 -0.040 0.000 1.515 269 H HN 0.126 nan 8.280 nan 0.000 0.547 270 S N 0.499 116.026 115.700 -0.289 0.000 2.500 270 S HA 0.527 1.926 4.470 -5.119 0.000 0.301 270 S C -0.423 174.079 174.600 -0.163 0.000 1.092 270 S CA -0.682 57.411 58.200 -0.179 0.000 1.030 270 S CB 2.360 65.467 63.200 -0.155 0.000 1.031 270 S HN 0.276 nan 8.310 nan 0.000 0.483 271 S N 2.443 118.101 115.700 -0.071 0.000 2.557 271 S HA 0.545 1.944 4.470 -5.119 0.000 0.291 271 S C -0.798 173.796 174.600 -0.010 0.000 1.116 271 S CA -0.693 57.474 58.200 -0.055 0.000 0.992 271 S CB 0.682 63.864 63.200 -0.029 0.000 1.028 271 S HN 0.539 nan 8.310 nan 0.000 0.484 272 I N 5.108 125.672 120.570 -0.010 0.000 2.312 272 I HA 0.349 1.448 4.170 -5.119 0.000 0.290 272 I C -2.226 173.893 176.117 0.003 0.000 1.008 272 I CA -2.862 58.449 61.300 0.019 0.000 1.226 272 I CB 0.722 38.743 38.000 0.034 0.000 1.371 272 I HN 0.305 nan 8.210 nan 0.000 0.468 273 P HA 0.259 nan 4.420 nan 0.000 0.275 273 P C -2.710 174.590 177.300 0.000 0.000 1.228 273 P CA -1.618 61.484 63.100 0.002 0.000 0.786 273 P CB -0.018 31.684 31.700 0.004 0.000 0.927 274 P HA 0.072 nan 4.420 nan 0.000 0.271 274 P C 0.788 178.095 177.300 0.011 0.000 1.216 274 P CA -0.275 62.832 63.100 0.012 0.000 0.771 274 P CB 0.482 32.198 31.700 0.027 0.000 0.864 275 L N 2.949 124.181 121.223 0.015 0.000 2.156 275 L HA 0.185 1.453 4.340 -5.119 0.000 0.208 275 L C 1.044 177.936 176.870 0.036 0.000 1.095 275 L CA 2.225 57.078 54.840 0.021 0.000 0.770 275 L CB -1.280 40.792 42.059 0.021 0.000 0.914 275 L HN 0.812 nan 8.230 nan 0.000 0.439 276 G N -2.131 106.709 108.800 0.066 0.000 2.781 276 G HA2 -0.222 0.667 3.960 -5.119 0.000 0.683 276 G HA3 -0.222 0.667 3.960 -5.119 0.000 0.683 276 G C -0.815 174.171 174.900 0.144 0.000 1.390 276 G CA -0.170 44.955 45.100 0.042 0.000 0.850 276 G HN 0.737 nan 8.290 nan 0.000 0.557 277 Y N -1.603 118.724 120.300 0.043 0.000 2.669 277 Y HA 0.862 2.340 4.550 -5.121 0.000 0.335 277 Y C -0.684 175.235 175.900 0.031 0.000 1.116 277 Y CA -1.179 56.950 58.100 0.048 0.000 1.081 277 Y CB 2.065 40.563 38.460 0.064 0.000 1.297 277 Y HN 0.619 nan 8.280 nan 0.000 0.484 278 D N 1.113 121.633 120.400 0.199 0.000 2.736 278 D HA 0.273 1.841 4.640 -5.119 0.000 0.243 278 D C 0.007 176.412 176.300 0.174 0.000 1.304 278 D CA -0.415 53.646 54.000 0.103 0.000 0.934 278 D CB 2.036 42.858 40.800 0.035 0.000 1.382 278 D HN 0.818 nan 8.370 nan 0.000 0.571 279 L N 2.920 124.254 121.223 0.185 0.000 2.456 279 L HA -0.007 1.262 4.340 -5.119 0.000 0.224 279 L C 2.161 179.068 176.870 0.061 0.000 1.148 279 L CA 0.584 55.500 54.840 0.127 0.000 0.825 279 L CB -0.038 42.096 42.059 0.125 0.000 0.937 279 L HN 0.213 nan 8.230 nan 0.000 0.450 280 R N -0.118 120.412 120.500 0.050 0.000 2.285 280 R HA -0.065 1.204 4.340 -5.119 0.000 0.213 280 R C 1.768 178.086 176.300 0.031 0.000 1.068 280 R CA 0.527 56.646 56.100 0.031 0.000 1.004 280 R CB -0.127 30.188 30.300 0.023 0.000 0.873 280 R HN 0.324 nan 8.270 nan 0.000 0.467 281 R N 1.316 121.840 120.500 0.041 0.000 2.334 281 R HA 0.124 1.393 4.340 -5.119 0.000 0.220 281 R C 0.656 176.973 176.300 0.027 0.000 0.917 281 R CA -0.113 56.009 56.100 0.037 0.000 1.073 281 R CB -0.069 30.260 30.300 0.048 0.000 1.056 281 R HN 0.257 nan 8.270 nan 0.000 0.506 282 I N -0.708 119.872 120.570 0.017 0.000 2.710 282 I HA 0.068 1.167 4.170 -5.119 0.000 0.286 282 I C -0.121 175.998 176.117 0.002 0.000 1.181 282 I CA 0.192 61.490 61.300 -0.004 0.000 1.430 282 I CB 0.530 38.515 38.000 -0.025 0.000 1.367 282 I HN -0.198 nan 8.210 nan 0.000 0.577 283 K N 5.191 125.590 120.400 -0.002 0.000 2.138 283 K HA 0.592 1.841 4.320 -5.119 0.000 0.263 283 K C -1.309 175.286 176.600 -0.007 0.000 0.965 283 K CA -0.777 55.512 56.287 0.003 0.000 0.868 283 K CB 1.951 34.455 32.500 0.007 0.000 1.083 283 K HN 0.641 nan 8.250 nan 0.000 0.443 284 V N 3.564 123.483 119.914 0.009 0.000 2.370 284 V HA 0.348 1.397 4.120 -5.119 0.000 0.283 284 V C 0.261 176.372 176.094 0.028 0.000 1.023 284 V CA -0.806 61.501 62.300 0.013 0.000 0.857 284 V CB 0.973 32.813 31.823 0.029 0.000 0.985 284 V HN 0.978 nan 8.190 nan 0.000 0.443 285 A N 4.135 126.953 122.820 -0.003 0.000 2.327 285 A HA 0.490 1.738 4.320 -5.119 0.000 0.255 285 A C 0.965 178.628 177.584 0.132 0.000 1.099 285 A CA -0.078 51.943 52.037 -0.027 0.000 0.801 285 A CB -0.028 18.910 19.000 -0.104 0.000 1.062 285 A HN 0.642 nan 8.150 nan 0.000 0.496 286 F N 0.897 120.848 119.950 0.001 0.000 2.115 286 F HA -0.224 1.232 4.527 -5.119 0.000 0.300 286 F C 2.890 178.695 175.800 0.007 0.000 1.092 286 F CA 1.993 59.995 58.000 0.005 0.000 1.245 286 F CB -1.550 37.453 39.000 0.006 0.000 0.995 286 F HN 0.598 nan 8.300 nan 0.000 0.481 287 S N -0.745 115.071 115.700 0.193 0.000 2.474 287 S HA 0.161 1.559 4.470 -5.119 0.000 0.235 287 S C 2.015 176.668 174.600 0.088 0.000 0.997 287 S CA 0.878 59.147 58.200 0.115 0.000 0.949 287 S CB -0.547 62.699 63.200 0.077 0.000 0.766 287 S HN 0.702 nan 8.310 nan 0.000 0.517 288 G N 0.571 109.419 108.800 0.080 0.000 2.213 288 G HA2 -0.224 0.665 3.960 -5.119 0.000 0.236 288 G HA3 -0.224 0.665 3.960 -5.119 0.000 0.236 288 G C 0.014 174.934 174.900 0.032 0.000 0.991 288 G CA 0.062 45.196 45.100 0.056 0.000 0.629 288 G HN 0.522 nan 8.290 nan 0.000 0.517 289 L N 1.111 122.348 121.223 0.024 0.000 2.483 289 L HA 0.400 1.668 4.340 -5.119 0.000 0.276 289 L C 0.990 177.833 176.870 -0.046 0.000 1.213 289 L CA -0.280 54.553 54.840 -0.013 0.000 0.843 289 L CB 0.978 43.024 42.059 -0.022 0.000 1.107 289 L HN 0.012 nan 8.230 nan 0.000 0.487 290 V N 1.552 121.418 119.914 -0.080 0.000 2.539 290 V HA 0.216 1.265 4.120 -5.119 0.000 0.292 290 V C -0.261 175.752 176.094 -0.136 0.000 1.045 290 V CA -0.467 61.776 62.300 -0.095 0.000 0.945 290 V CB 1.751 33.513 31.823 -0.103 0.000 0.993 290 V HN 0.627 nan 8.190 nan 0.000 0.464 291 D N 3.327 123.670 120.400 -0.094 0.000 2.381 291 D HA 0.348 1.917 4.640 -5.119 0.000 0.235 291 D C 0.494 176.770 176.300 -0.040 0.000 1.068 291 D CA -0.478 53.484 54.000 -0.063 0.000 0.832 291 D CB 1.459 42.256 40.800 -0.005 0.000 1.101 291 D HN 0.541 nan 8.370 nan 0.000 0.515 292 I N 1.722 122.255 120.570 -0.061 0.000 3.904 292 I HA 0.174 1.272 4.170 -5.119 0.000 0.333 292 I C 1.178 177.304 176.117 0.014 0.000 1.361 292 I CA -0.290 60.977 61.300 -0.055 0.000 1.116 292 I CB 0.583 38.497 38.000 -0.143 0.000 1.028 292 I HN 0.157 nan 8.210 nan 0.000 0.398 293 V N 1.845 121.790 119.914 0.052 0.000 2.867 293 V HA -0.232 0.817 4.120 -5.119 0.000 0.260 293 V C 1.405 177.540 176.094 0.068 0.000 1.099 293 V CA 2.498 64.837 62.300 0.065 0.000 1.122 293 V CB -0.464 31.367 31.823 0.012 0.000 0.708 293 V HN 0.637 nan 8.190 nan 0.000 0.490 294 D N -1.304 119.129 120.400 0.055 0.000 2.433 294 D HA 0.083 1.651 4.640 -5.119 0.000 0.211 294 D C 1.742 178.086 176.300 0.074 0.000 1.114 294 D CA 0.435 54.466 54.000 0.051 0.000 0.837 294 D CB -0.091 40.728 40.800 0.032 0.000 0.984 294 D HN 0.605 nan 8.370 nan 0.000 0.505 295 I N -2.084 118.539 120.570 0.087 0.000 2.614 295 I HA 0.028 1.127 4.170 -5.119 0.000 0.258 295 I C 0.660 176.885 176.117 0.179 0.000 1.189 295 I CA 0.359 61.729 61.300 0.117 0.000 1.462 295 I CB -0.127 37.928 38.000 0.092 0.000 1.092 295 I HN -0.206 nan 8.210 nan 0.000 0.442 296 R N 2.595 123.205 120.500 0.183 0.000 2.539 296 R HA 0.229 1.498 4.340 -5.119 0.000 0.275 296 R C -0.128 176.258 176.300 0.144 0.000 1.077 296 R CA -0.630 55.596 56.100 0.210 0.000 1.097 296 R CB 0.285 30.728 30.300 0.239 0.000 1.018 296 R HN 0.306 nan 8.270 nan 0.000 0.483 297 N N 0.605 119.379 118.700 0.124 0.000 2.444 297 N HA 0.056 1.724 4.740 -5.119 0.000 0.255 297 N C -0.429 175.121 175.510 0.066 0.000 1.255 297 N CA 0.031 53.125 53.050 0.073 0.000 0.933 297 N CB 0.729 39.245 38.487 0.047 0.000 1.143 297 N HN 0.601 nan 8.380 nan 0.000 0.453 298 A N 1.094 123.938 122.820 0.041 0.000 2.520 298 A HA 0.055 1.304 4.320 -5.119 0.000 0.245 298 A C 0.513 178.117 177.584 0.033 0.000 1.072 298 A CA -0.268 51.786 52.037 0.029 0.000 0.761 298 A CB -0.185 18.821 19.000 0.011 0.000 1.004 298 A HN 0.580 nan 8.150 nan 0.000 0.499 299 L N 4.869 126.118 121.223 0.044 0.000 2.416 299 L HA 0.176 1.444 4.340 -5.119 0.000 0.243 299 L C 0.157 177.033 176.870 0.010 0.000 1.373 299 L CA 0.387 55.256 54.840 0.048 0.000 1.227 299 L CB -0.870 41.251 42.059 0.103 0.000 1.428 299 L HN 0.457 nan 8.230 nan 0.000 0.425 300 V N 2.795 122.707 119.914 -0.002 0.000 2.763 300 V HA 0.283 1.331 4.120 -5.119 0.000 0.306 300 V C 1.596 177.664 176.094 -0.043 0.000 1.059 300 V CA 0.952 63.239 62.300 -0.021 0.000 1.138 300 V CB 0.571 32.383 31.823 -0.018 0.000 0.940 300 V HN 0.914 nan 8.190 nan 0.000 0.489 301 G N 3.119 111.879 108.800 -0.067 0.000 2.212 301 G HA2 -0.106 0.782 3.960 -5.119 0.000 0.266 301 G HA3 -0.106 0.782 3.960 -5.119 0.000 0.266 301 G C 1.161 175.955 174.900 -0.175 0.000 0.978 301 G CA 0.692 45.720 45.100 -0.120 0.000 0.632 301 G HN 2.171 nan 8.290 nan 0.000 0.537 302 G N 0.179 108.922 108.800 -0.096 0.000 2.651 302 G HA2 -0.244 0.644 3.960 -5.119 0.000 0.315 302 G HA3 -0.244 0.644 3.960 -5.119 0.000 0.315 302 G C 0.980 175.852 174.900 -0.047 0.000 1.258 302 G CA 2.471 47.540 45.100 -0.053 0.000 1.002 302 G HN 2.037 nan 8.290 nan 0.000 0.551 303 Y N 0.818 121.126 120.300 0.012 0.000 2.574 303 Y HA 0.309 1.787 4.550 -5.121 0.000 0.294 303 Y C 2.437 178.354 175.900 0.029 0.000 1.142 303 Y CA 1.626 59.738 58.100 0.019 0.000 1.314 303 Y CB -0.263 38.210 38.460 0.021 0.000 0.991 303 Y HN 0.404 nan 8.280 nan 0.000 0.555 304 K N 0.911 121.081 120.400 -0.383 0.000 2.418 304 K HA -0.053 1.196 4.320 -5.119 0.000 0.195 304 K C 0.432 176.990 176.600 -0.071 0.000 1.035 304 K CA 0.041 56.208 56.287 -0.201 0.000 1.003 304 K CB -0.124 32.188 32.500 -0.314 0.000 0.793 304 K HN 0.291 nan 8.250 nan 0.000 0.494 305 N N 2.125 120.790 118.700 -0.058 0.000 2.412 305 N HA -0.044 1.625 4.740 -5.119 0.000 0.258 305 N C -1.977 173.532 175.510 -0.003 0.000 1.236 305 N CA -0.867 52.168 53.050 -0.026 0.000 0.882 305 N CB 1.026 39.505 38.487 -0.014 0.000 1.066 305 N HN -0.126 nan 8.380 nan 0.000 0.465 306 P HA -0.027 nan 4.420 nan 0.000 0.225 306 P C 0.683 177.987 177.300 0.008 0.000 1.148 306 P CA 0.912 64.017 63.100 0.008 0.000 0.779 306 P CB 0.266 31.970 31.700 0.006 0.000 0.780 307 S N -1.429 114.269 115.700 -0.002 0.000 2.603 307 S HA 0.117 1.515 4.470 -5.119 0.000 0.220 307 S C 0.835 175.419 174.600 -0.027 0.000 0.967 307 S CA -0.047 58.145 58.200 -0.014 0.000 0.920 307 S CB -0.688 62.498 63.200 -0.022 0.000 0.773 307 S HN 0.080 nan 8.310 nan 0.000 0.529 308 M N 1.930 121.523 119.600 -0.012 0.000 2.219 308 M HA 0.252 1.660 4.480 -5.119 0.000 0.353 308 M C -0.448 175.843 176.300 -0.016 0.000 1.304 308 M CA -0.128 55.162 55.300 -0.017 0.000 1.115 308 M CB -0.079 32.535 32.600 0.025 0.000 1.664 308 M HN 0.089 nan 8.290 nan 0.000 0.459 309 I N 8.305 128.850 120.570 -0.042 0.000 2.598 309 I HA 0.108 1.207 4.170 -5.119 0.000 0.284 309 I C -1.524 174.553 176.117 -0.067 0.000 1.140 309 I CA -1.353 59.929 61.300 -0.029 0.000 1.420 309 I CB 0.454 38.419 38.000 -0.057 0.000 1.387 309 I HN 0.547 nan 8.210 nan 0.000 0.553 310 P HA 0.026 nan 4.420 nan 0.000 0.226 310 P C 0.777 177.923 177.300 -0.256 0.000 1.783 310 P CA -0.037 62.946 63.100 -0.195 0.000 0.980 310 P CB 0.075 31.630 31.700 -0.242 0.000 1.967 311 I N 2.084 122.544 120.570 -0.183 0.000 2.850 311 I HA -0.204 0.895 4.170 -5.119 0.000 0.266 311 I C 2.006 178.018 176.117 -0.175 0.000 1.257 311 I CA 1.098 62.296 61.300 -0.170 0.000 1.465 311 I CB -0.581 37.348 38.000 -0.119 0.000 1.091 311 I HN 0.120 nan 8.210 nan 0.000 0.467 312 E N 0.509 120.586 120.200 -0.205 0.000 2.401 312 E HA -0.269 1.009 4.350 -5.119 0.000 0.199 312 E C 1.652 178.135 176.600 -0.194 0.000 1.023 312 E CA 1.130 57.414 56.400 -0.195 0.000 0.859 312 E CB -0.506 29.022 29.700 -0.286 0.000 0.780 312 E HN 0.465 nan 8.360 nan 0.000 0.523 313 K N 0.709 120.964 120.400 -0.240 0.000 2.365 313 K HA 0.179 1.427 4.320 -5.119 0.000 0.197 313 K C 0.801 177.292 176.600 -0.182 0.000 1.042 313 K CA 0.506 56.654 56.287 -0.230 0.000 0.987 313 K CB 0.270 32.568 32.500 -0.338 0.000 0.779 313 K HN 0.171 nan 8.250 nan 0.000 0.484 314 A N 1.205 123.926 122.820 -0.166 0.000 2.477 314 A HA -0.008 1.241 4.320 -5.119 0.000 0.246 314 A C 0.818 178.347 177.584 -0.091 0.000 1.078 314 A CA -0.123 51.840 52.037 -0.124 0.000 0.770 314 A CB 0.454 19.388 19.000 -0.110 0.000 1.011 314 A HN 0.125 nan 8.150 nan 0.000 0.494 315 Q N 1.705 121.462 119.800 -0.072 0.000 2.212 315 Q HA 0.030 1.298 4.340 -5.119 0.000 0.199 315 Q C 1.215 177.183 176.000 -0.053 0.000 0.950 315 Q CA 1.150 56.920 55.803 -0.054 0.000 0.863 315 Q CB -0.010 28.704 28.738 -0.040 0.000 0.944 315 Q HN 0.894 nan 8.270 nan 0.000 0.465 316 G N 1.584 110.351 108.800 -0.056 0.000 2.537 316 G HA2 0.439 1.327 3.960 -5.119 0.000 0.297 316 G HA3 0.439 1.327 3.960 -5.119 0.000 0.297 316 G C -2.494 172.350 174.900 -0.092 0.000 1.310 316 G CA -0.882 44.175 45.100 -0.073 0.000 1.027 316 G HN 0.018 nan 8.290 nan 0.000 0.505 317 P HA 0.504 nan 4.420 nan 0.000 0.279 317 P C -0.822 176.500 177.300 0.037 0.000 1.252 317 P CA -0.392 62.625 63.100 -0.138 0.000 0.811 317 P CB 1.305 32.747 31.700 -0.429 0.000 1.035 318 I N 1.147 121.748 120.570 0.053 0.000 2.498 318 I HA 0.349 1.447 4.170 -5.119 0.000 0.290 318 I C -0.762 175.255 176.117 -0.166 0.000 1.032 318 I CA -0.934 60.352 61.300 -0.022 0.000 1.073 318 I CB 1.986 39.941 38.000 -0.074 0.000 1.251 318 I HN 0.131 nan 8.210 nan 0.000 0.426 319 L N 7.718 128.630 121.223 -0.518 0.000 2.313 319 L HA 0.643 1.912 4.340 -5.119 0.000 0.283 319 L C -1.413 175.206 176.870 -0.419 0.000 1.013 319 L CA -0.221 54.223 54.840 -0.660 0.000 0.816 319 L CB 1.292 42.505 42.059 -1.411 0.000 1.236 319 L HN 0.443 nan 8.230 nan 0.000 0.419 320 L N 6.421 127.479 121.223 -0.275 0.000 2.313 320 L HA 0.552 1.820 4.340 -5.119 0.000 0.283 320 L C -0.525 176.247 176.870 -0.164 0.000 1.013 320 L CA -0.456 54.274 54.840 -0.185 0.000 0.816 320 L CB 1.574 43.560 42.059 -0.121 0.000 1.236 320 L HN 0.515 nan 8.230 nan 0.000 0.419 321 I N 4.342 124.837 120.570 -0.125 0.000 2.377 321 I HA 0.469 1.568 4.170 -5.119 0.000 0.293 321 I C -0.411 175.704 176.117 -0.002 0.000 0.987 321 I CA -0.807 60.456 61.300 -0.062 0.000 1.185 321 I CB 2.140 40.121 38.000 -0.032 0.000 1.341 321 I HN 0.346 nan 8.210 nan 0.000 0.455 322 V N 4.126 124.052 119.914 0.020 0.000 2.577 322 V HA 0.758 1.806 4.120 -5.119 0.000 0.303 322 V C -0.019 176.145 176.094 0.117 0.000 1.042 322 V CA -0.315 62.022 62.300 0.061 0.000 0.872 322 V CB 1.658 33.503 31.823 0.036 0.000 0.998 322 V HN 0.825 nan 8.190 nan 0.000 0.423 323 G N 3.867 112.747 108.800 0.134 0.000 2.372 323 G HA2 0.322 1.210 3.960 -5.119 0.000 0.286 323 G HA3 0.322 1.210 3.960 -5.119 0.000 0.286 323 G C 0.215 175.196 174.900 0.134 0.000 1.153 323 G CA -0.174 45.017 45.100 0.152 0.000 0.985 323 G HN 0.954 nan 8.290 nan 0.000 0.429 324 Q N 1.338 121.205 119.800 0.112 0.000 2.291 324 Q HA -0.102 1.166 4.340 -5.119 0.000 0.206 324 Q C 1.028 177.072 176.000 0.075 0.000 0.976 324 Q CA 1.049 56.896 55.803 0.073 0.000 0.875 324 Q CB 0.251 29.020 28.738 0.052 0.000 0.927 324 Q HN 0.657 nan 8.270 nan 0.000 0.450 325 D N 0.461 120.934 120.400 0.122 0.000 2.491 325 D HA -0.022 1.547 4.640 -5.119 0.000 0.228 325 D C -0.794 175.610 176.300 0.173 0.000 1.183 325 D CA -0.120 53.963 54.000 0.140 0.000 0.827 325 D CB 0.026 40.947 40.800 0.201 0.000 0.989 325 D HN -0.006 nan 8.370 nan 0.000 0.494 326 D N 0.016 120.501 120.400 0.143 0.000 2.401 326 D HA -0.090 1.478 4.640 -5.119 0.000 0.254 326 D C 0.592 176.925 176.300 0.055 0.000 1.192 326 D CA 0.422 54.541 54.000 0.199 0.000 0.885 326 D CB 0.487 41.442 40.800 0.258 0.000 1.147 326 D HN 0.352 nan 8.370 nan 0.000 0.478 327 H N 2.996 122.154 119.070 0.146 0.000 2.586 327 H HA 0.008 1.492 4.556 -5.120 0.000 0.273 327 H C 1.146 176.480 175.328 0.010 0.000 0.997 327 H CA 0.011 56.100 56.048 0.070 0.000 1.177 327 H CB 0.550 30.333 29.762 0.035 0.000 1.471 327 H HN 0.473 nan 8.280 nan 0.000 0.538 328 N N 0.490 119.200 118.700 0.016 0.000 2.250 328 N HA -0.073 1.596 4.740 -5.119 0.000 0.181 328 N C -0.066 175.390 175.510 -0.090 0.000 1.017 328 N CA 0.939 53.858 53.050 -0.220 0.000 0.866 328 N CB 0.541 38.423 38.487 -1.008 0.000 0.985 328 N HN 0.203 nan 8.380 nan 0.000 0.429 329 W N -1.791 119.503 121.300 -0.010 0.000 2.929 329 W HA 0.439 2.020 4.660 -5.130 0.000 0.363 329 W C -1.382 175.158 176.519 0.036 0.000 1.168 329 W CA -1.245 56.136 57.345 0.060 0.000 1.163 329 W CB 0.176 29.754 29.460 0.196 0.000 1.455 329 W HN -0.394 nan 8.180 nan 0.000 0.568 330 R N 1.833 122.468 120.500 0.226 0.000 4.138 330 R HA 0.266 1.534 4.340 -5.119 0.000 0.206 330 R C 0.896 177.147 176.300 -0.081 0.000 1.667 330 R CA 0.156 56.209 56.100 -0.077 0.000 1.481 330 R CB 0.206 30.303 30.300 -0.337 0.000 1.388 330 R HN 0.535 nan 8.270 nan 0.000 0.776 331 S N 1.342 117.216 115.700 0.291 0.000 2.370 331 S HA -0.229 1.170 4.470 -5.119 0.000 0.226 331 S C 1.763 176.441 174.600 0.130 0.000 1.033 331 S CA 1.405 59.802 58.200 0.330 0.000 1.011 331 S CB 0.032 63.480 63.200 0.413 0.000 0.852 331 S HN 0.606 nan 8.310 nan 0.000 0.457 332 E N 0.553 120.786 120.200 0.055 0.000 2.058 332 E HA -0.159 1.119 4.350 -5.119 0.000 0.194 332 E C 1.653 178.228 176.600 -0.041 0.000 0.997 332 E CA 1.036 57.436 56.400 0.001 0.000 0.801 332 E CB -0.035 29.657 29.700 -0.013 0.000 0.746 332 E HN 0.239 nan 8.360 nan 0.000 0.450 333 L N 0.195 121.345 121.223 -0.122 0.000 2.217 333 L HA -0.123 1.146 4.340 -5.119 0.000 0.211 333 L C 2.156 178.963 176.870 -0.104 0.000 1.107 333 L CA 1.395 56.145 54.840 -0.150 0.000 0.783 333 L CB -1.359 40.568 42.059 -0.221 0.000 0.919 333 L HN 0.279 nan 8.230 nan 0.000 0.442 334 Y N 0.310 120.568 120.300 -0.070 0.000 2.200 334 Y HA -0.101 1.381 4.550 -5.113 0.000 0.290 334 Y C 2.592 178.444 175.900 -0.080 0.000 1.137 334 Y CA 0.726 58.763 58.100 -0.106 0.000 1.163 334 Y CB -1.019 37.322 38.460 -0.197 0.000 0.988 334 Y HN 0.126 nan 8.280 nan 0.000 0.518 335 A N -0.352 122.527 122.820 0.098 0.000 1.902 335 A HA -0.199 1.050 4.320 -5.119 0.000 0.217 335 A C 2.186 179.773 177.584 0.004 0.000 1.181 335 A CA 1.501 53.554 52.037 0.027 0.000 0.623 335 A CB -0.510 18.491 19.000 0.002 0.000 0.818 335 A HN 0.295 nan 8.150 nan 0.000 0.443 336 Q N -0.354 119.449 119.800 0.004 0.000 2.124 336 Q HA -0.117 1.151 4.340 -5.119 0.000 0.202 336 Q C 2.220 178.229 176.000 0.015 0.000 0.977 336 Q CA 2.105 57.905 55.803 -0.004 0.000 0.850 336 Q CB -0.964 27.768 28.738 -0.010 0.000 0.901 336 Q HN 0.696 nan 8.270 nan 0.000 0.429 337 T N 0.518 115.100 114.554 0.048 0.000 2.737 337 T HA -0.071 1.207 4.350 -5.119 0.000 0.265 337 T C 2.069 176.806 174.700 0.062 0.000 1.038 337 T CA 1.232 63.383 62.100 0.086 0.000 1.144 337 T CB -0.312 68.631 68.868 0.125 0.000 0.866 337 T HN 0.031 nan 8.240 nan 0.000 0.434 338 V N 1.591 121.523 119.914 0.030 0.000 2.282 338 V HA -0.215 0.833 4.120 -5.119 0.000 0.249 338 V C 2.747 178.819 176.094 -0.038 0.000 1.057 338 V CA 2.124 64.417 62.300 -0.012 0.000 1.032 338 V CB -0.918 30.883 31.823 -0.037 0.000 0.645 338 V HN 0.525 nan 8.190 nan 0.000 0.447 339 S N -0.772 114.904 115.700 -0.040 0.000 2.368 339 S HA -0.251 1.147 4.470 -5.119 0.000 0.225 339 S C 1.956 176.501 174.600 -0.091 0.000 1.030 339 S CA 2.013 60.176 58.200 -0.061 0.000 0.999 339 S CB -0.260 62.908 63.200 -0.053 0.000 0.844 339 S HN 0.738 nan 8.310 nan 0.000 0.459 340 E N 0.070 120.217 120.200 -0.089 0.000 2.106 340 E HA -0.129 1.149 4.350 -5.119 0.000 0.192 340 E C 2.285 178.621 176.600 -0.440 0.000 0.984 340 E CA 0.906 57.192 56.400 -0.190 0.000 0.806 340 E CB -0.100 29.572 29.700 -0.048 0.000 0.750 340 E HN 0.311 nan 8.360 nan 0.000 0.458 341 R N 1.111 121.452 120.500 -0.264 0.000 2.083 341 R HA -0.133 1.136 4.340 -5.119 0.000 0.237 341 R C 2.055 178.291 176.300 -0.106 0.000 1.137 341 R CA 1.316 57.298 56.100 -0.196 0.000 0.951 341 R CB -0.567 29.747 30.300 0.023 0.000 0.851 341 R HN 0.128 nan 8.270 nan 0.000 0.434 342 L N 0.162 121.330 121.223 -0.092 0.000 2.017 342 L HA -0.218 1.050 4.340 -5.119 0.000 0.208 342 L C 2.651 179.474 176.870 -0.079 0.000 1.073 342 L CA 1.866 56.669 54.840 -0.062 0.000 0.745 342 L CB -0.480 41.537 42.059 -0.069 0.000 0.894 342 L HN 0.330 nan 8.230 nan 0.000 0.432 343 Q N -0.579 119.141 119.800 -0.134 0.000 2.124 343 Q HA -0.181 1.088 4.340 -5.119 0.000 0.202 343 Q C 2.370 178.265 176.000 -0.175 0.000 0.977 343 Q CA 1.482 57.204 55.803 -0.135 0.000 0.850 343 Q CB -0.274 28.381 28.738 -0.138 0.000 0.901 343 Q HN 0.576 nan 8.270 nan 0.000 0.429 344 A N 0.563 123.200 122.820 -0.305 0.000 1.969 344 A HA -0.138 1.110 4.320 -5.119 0.000 0.218 344 A C 1.235 178.616 177.584 -0.339 0.000 1.169 344 A CA 0.949 52.759 52.037 -0.379 0.000 0.635 344 A CB -0.345 18.226 19.000 -0.716 0.000 0.810 344 A HN 0.367 nan 8.150 nan 0.000 0.445 345 H N -0.843 118.147 119.070 -0.134 0.000 2.610 345 H HA 0.280 1.766 4.556 -5.117 0.000 0.302 345 H C 1.362 176.647 175.328 -0.072 0.000 1.063 345 H CA 0.368 56.369 56.048 -0.079 0.000 1.159 345 H CB -0.347 29.373 29.762 -0.070 0.000 1.427 345 H HN 0.608 nan 8.280 nan 0.000 0.553 346 G N 1.773 110.564 108.800 -0.016 0.000 2.198 346 G HA2 -0.257 0.632 3.960 -5.119 0.000 0.260 346 G HA3 -0.257 0.632 3.960 -5.119 0.000 0.260 346 G C 0.189 175.079 174.900 -0.018 0.000 1.025 346 G CA 0.035 45.122 45.100 -0.022 0.000 0.769 346 G HN 0.195 nan 8.290 nan 0.000 0.507 347 K N -0.040 120.347 120.400 -0.022 0.000 2.168 347 K HA 0.563 1.811 4.320 -5.119 0.000 0.239 347 K C 0.390 176.967 176.600 -0.038 0.000 0.999 347 K CA -0.945 55.324 56.287 -0.029 0.000 0.900 347 K CB 1.224 33.703 32.500 -0.034 0.000 1.111 347 K HN 0.368 nan 8.250 nan 0.000 0.452 348 E N 1.388 121.567 120.200 -0.035 0.000 2.373 348 E HA 0.016 1.295 4.350 -5.119 0.000 0.267 348 E C -0.735 175.840 176.600 -0.041 0.000 1.032 348 E CA -0.036 56.345 56.400 -0.033 0.000 0.889 348 E CB 0.560 30.246 29.700 -0.024 0.000 0.984 348 E HN 0.176 nan 8.360 nan 0.000 0.425 349 K N 5.331 125.707 120.400 -0.041 0.000 2.511 349 K HA 0.038 1.286 4.320 -5.119 0.000 0.280 349 K C -1.935 174.639 176.600 -0.043 0.000 1.008 349 K CA -0.915 55.344 56.287 -0.047 0.000 1.050 349 K CB 0.052 32.526 32.500 -0.043 0.000 0.889 349 K HN 0.556 nan 8.250 nan 0.000 0.484 350 P HA -0.032 nan 4.420 nan 0.000 0.274 350 P C -1.008 176.254 177.300 -0.062 0.000 1.237 350 P CA -0.325 62.740 63.100 -0.059 0.000 0.793 350 P CB 0.592 32.244 31.700 -0.079 0.000 0.977 351 Q N 1.255 121.016 119.800 -0.064 0.000 2.297 351 Q HA 0.293 1.561 4.340 -5.119 0.000 0.267 351 Q C -0.725 175.198 176.000 -0.129 0.000 1.006 351 Q CA -0.071 55.684 55.803 -0.081 0.000 0.896 351 Q CB -0.020 28.681 28.738 -0.062 0.000 1.186 351 Q HN 0.386 nan 8.270 nan 0.000 0.392 352 I N 5.832 126.331 120.570 -0.118 0.000 2.406 352 I HA 0.369 1.468 4.170 -5.119 0.000 0.290 352 I C -0.494 175.523 176.117 -0.167 0.000 0.999 352 I CA -0.688 60.531 61.300 -0.135 0.000 1.124 352 I CB 1.522 39.459 38.000 -0.105 0.000 1.289 352 I HN 0.537 nan 8.210 nan 0.000 0.441 353 I N 5.419 125.860 120.570 -0.216 0.000 2.389 353 I HA 0.373 1.471 4.170 -5.119 0.000 0.288 353 I C -0.704 175.168 176.117 -0.408 0.000 0.999 353 I CA -0.474 60.621 61.300 -0.340 0.000 1.129 353 I CB 1.720 39.484 38.000 -0.393 0.000 1.288 353 I HN 0.497 nan 8.210 nan 0.000 0.444 354 C N 6.078 125.124 119.300 -0.423 0.000 2.298 354 C HA 0.507 1.895 4.460 -5.119 0.000 0.323 354 C C -0.425 174.338 174.990 -0.379 0.000 1.284 354 C CA -0.553 58.290 59.018 -0.291 0.000 1.577 354 C CB 0.054 27.704 27.740 -0.150 0.000 2.249 354 C HN 0.489 nan 8.230 nan 0.000 0.497 355 Y N 4.486 124.765 120.300 -0.036 0.000 2.331 355 Y HA 0.408 1.886 4.550 -5.121 0.000 0.338 355 Y C -1.837 174.054 175.900 -0.015 0.000 0.976 355 Y CA -2.554 55.521 58.100 -0.040 0.000 1.137 355 Y CB 0.884 39.300 38.460 -0.073 0.000 1.172 355 Y HN 0.523 nan 8.280 nan 0.000 0.478 356 P HA 0.142 nan 4.420 nan 0.000 0.274 356 P C 0.670 178.034 177.300 0.107 0.000 1.231 356 P CA 0.299 63.455 63.100 0.094 0.000 0.790 356 P CB 1.133 32.871 31.700 0.063 0.000 0.951 357 G N 0.820 109.684 108.800 0.107 0.000 2.187 357 G HA2 -0.198 0.690 3.960 -5.119 0.000 0.261 357 G HA3 -0.198 0.690 3.960 -5.119 0.000 0.261 357 G C -0.007 174.999 174.900 0.175 0.000 1.000 357 G CA 0.456 45.629 45.100 0.122 0.000 0.718 357 G HN 0.685 nan 8.290 nan 0.000 0.519 358 T N 0.020 114.689 114.554 0.193 0.000 2.807 358 T HA 0.679 1.957 4.350 -5.119 0.000 0.279 358 T C 0.946 175.836 174.700 0.317 0.000 0.993 358 T CA 0.177 62.431 62.100 0.257 0.000 0.970 358 T CB 1.971 70.870 68.868 0.052 0.000 0.950 358 T HN 0.802 nan 8.240 nan 0.000 0.441 359 G N 0.143 109.244 108.800 0.501 0.000 2.543 359 G HA2 0.258 1.146 3.960 -5.119 0.000 0.267 359 G HA3 0.258 1.146 3.960 -5.119 0.000 0.267 359 G C 0.656 175.766 174.900 0.351 0.000 1.406 359 G CA -0.068 45.276 45.100 0.406 0.000 1.048 359 G HN 0.803 nan 8.290 nan 0.000 0.548 360 H N -1.253 117.929 119.070 0.188 0.000 2.326 360 H HA 0.030 1.512 4.556 -5.122 0.000 0.301 360 H C 0.278 175.496 175.328 -0.182 0.000 1.081 360 H CA 1.013 57.011 56.048 -0.084 0.000 1.334 360 H CB -0.212 29.372 29.762 -0.297 0.000 1.385 360 H HN 0.271 nan 8.280 nan 0.000 0.504 361 Y N 1.100 121.460 120.300 0.099 0.000 2.632 361 Y HA 0.196 1.672 4.550 -5.123 0.000 0.336 361 Y C -0.091 175.906 175.900 0.163 0.000 1.237 361 Y CA -0.388 57.718 58.100 0.010 0.000 1.595 361 Y CB -0.477 37.951 38.460 -0.053 0.000 1.508 361 Y HN 0.136 nan 8.280 nan 0.000 0.480 362 I N 3.601 124.243 120.570 0.120 0.000 2.311 362 I HA 0.072 1.170 4.170 -5.119 0.000 0.297 362 I C 0.387 176.523 176.117 0.032 0.000 1.131 362 I CA -0.188 61.109 61.300 -0.006 0.000 1.289 362 I CB 0.059 37.979 38.000 -0.133 0.000 1.446 362 I HN 0.417 nan 8.210 nan 0.000 0.524 363 E N 7.524 127.767 120.200 0.073 0.000 2.602 363 E HA 0.420 1.699 4.350 -5.119 0.000 0.255 363 E C -2.234 174.264 176.600 -0.170 0.000 1.268 363 E CA -1.741 54.626 56.400 -0.055 0.000 1.007 363 E CB 0.079 29.713 29.700 -0.109 0.000 1.208 363 E HN 0.210 nan 8.360 nan 0.000 0.584 364 P HA 0.185 nan 4.420 nan 0.000 0.274 364 P C -2.501 174.628 177.300 -0.285 0.000 1.246 364 P CA -1.243 61.589 63.100 -0.447 0.000 0.795 364 P CB -0.379 30.925 31.700 -0.659 0.000 1.006 365 P HA -0.065 nan 4.420 nan 0.000 0.264 365 P C -0.655 176.538 177.300 -0.178 0.000 1.183 365 P CA 0.885 63.667 63.100 -0.530 0.000 0.763 365 P CB -0.310 30.894 31.700 -0.827 0.000 0.807 366 Y N -0.892 119.519 120.300 0.185 0.000 4.907 366 Y HA -0.219 1.260 4.550 -5.118 0.000 0.246 366 Y C 0.380 176.593 175.900 0.522 0.000 0.968 366 Y CA 0.079 58.340 58.100 0.267 0.000 1.961 366 Y CB -3.296 35.154 38.460 -0.017 0.000 1.487 366 Y HN 0.290 nan 8.280 nan 0.000 0.575 367 F N 3.827 123.949 119.950 0.287 0.000 2.502 367 F HA 0.264 1.720 4.527 -5.117 0.000 0.371 367 F C -1.399 174.400 175.800 -0.002 0.000 1.083 367 F CA -1.909 56.120 58.000 0.047 0.000 1.174 367 F CB 0.471 39.522 39.000 0.084 0.000 1.096 367 F HN -0.257 nan 8.300 nan 0.000 0.545 368 P HA -0.068 nan 4.420 nan 0.000 0.267 368 P C -0.612 176.774 177.300 0.144 0.000 1.200 368 P CA -0.254 62.880 63.100 0.057 0.000 0.772 368 P CB 0.583 32.242 31.700 -0.068 0.000 0.855 369 L N 4.438 125.750 121.223 0.149 0.000 2.416 369 L HA 0.207 1.476 4.340 -5.119 0.000 0.272 369 L C -0.518 176.423 176.870 0.119 0.000 1.161 369 L CA -0.079 54.786 54.840 0.042 0.000 0.845 369 L CB 0.185 42.191 42.059 -0.088 0.000 1.119 369 L HN 0.410 nan 8.230 nan 0.000 0.464 370 C N 8.277 127.652 119.300 0.125 0.000 2.225 370 C HA 0.563 1.951 4.460 -5.119 0.000 0.323 370 C C -1.133 174.030 174.990 0.289 0.000 1.164 370 C CA -1.394 57.743 59.018 0.199 0.000 1.565 370 C CB 0.078 27.921 27.740 0.172 0.000 2.124 370 C HN 0.878 nan 8.230 nan 0.000 0.461 371 P HA 0.164 nan 4.420 nan 0.000 0.225 371 P C 0.011 177.507 177.300 0.328 0.000 1.156 371 P CA 0.961 64.216 63.100 0.258 0.000 0.787 371 P CB 0.283 32.069 31.700 0.144 0.000 0.802 372 A N -0.954 122.107 122.820 0.401 0.000 2.577 372 A HA 0.635 1.884 4.320 -5.119 0.000 0.297 372 A C -0.687 177.222 177.584 0.540 0.000 1.060 372 A CA -0.222 52.002 52.037 0.311 0.000 0.697 372 A CB 1.026 20.171 19.000 0.241 0.000 1.281 372 A HN 0.067 nan 8.150 nan 0.000 0.402 373 S N 0.650 116.644 115.700 0.489 0.000 2.643 373 S HA 0.680 2.078 4.470 -5.119 0.000 0.270 373 S C -1.139 173.644 174.600 0.304 0.000 1.166 373 S CA -0.806 57.701 58.200 0.512 0.000 0.815 373 S CB 0.729 64.241 63.200 0.520 0.000 1.139 373 S HN 1.657 nan 8.310 nan 0.000 0.472 374 L N 3.419 124.736 121.223 0.156 0.000 2.584 374 L HA 0.245 1.514 4.340 -5.119 0.000 0.272 374 L C 0.317 177.248 176.870 0.102 0.000 1.195 374 L CA 0.805 55.574 54.840 -0.119 0.000 0.920 374 L CB -0.589 41.368 42.059 -0.171 0.000 1.173 374 L HN 0.904 nan 8.230 nan 0.000 0.489 375 H N 5.566 124.635 119.070 -0.002 0.000 2.668 375 H HA 0.155 1.639 4.556 -5.119 0.000 0.303 375 H C 0.984 176.331 175.328 0.032 0.000 1.074 375 H CA -0.053 56.059 56.048 0.107 0.000 1.406 375 H CB 0.753 30.532 29.762 0.028 0.000 1.442 375 H HN 0.758 nan 8.280 nan 0.000 0.482 376 R N 4.225 124.761 120.500 0.061 0.000 2.081 376 R HA -0.085 1.183 4.340 -5.119 0.000 0.235 376 R C 1.522 177.915 176.300 0.154 0.000 1.131 376 R CA 1.092 57.236 56.100 0.074 0.000 0.960 376 R CB -0.275 30.035 30.300 0.016 0.000 0.856 376 R HN 0.437 nan 8.270 nan 0.000 0.436 377 L N 0.644 122.036 121.223 0.282 0.000 1.976 377 L HA -0.133 1.136 4.340 -5.119 0.000 0.209 377 L C 2.530 179.483 176.870 0.138 0.000 1.071 377 L CA 0.811 55.780 54.840 0.214 0.000 0.746 377 L CB -0.554 41.646 42.059 0.235 0.000 0.890 377 L HN 0.160 nan 8.230 nan 0.000 0.432 378 L N 0.355 121.653 121.223 0.125 0.000 2.291 378 L HA -0.072 1.197 4.340 -5.119 0.000 0.214 378 L C 1.052 177.916 176.870 -0.011 0.000 1.120 378 L CA 1.134 55.959 54.840 -0.024 0.000 0.799 378 L CB -0.807 41.134 42.059 -0.197 0.000 0.925 378 L HN 0.496 nan 8.230 nan 0.000 0.446 379 N N -0.317 118.390 118.700 0.012 0.000 2.741 379 N HA -0.246 1.422 4.740 -5.119 0.000 0.250 379 N C -0.678 174.760 175.510 -0.121 0.000 1.115 379 N CA 1.120 54.141 53.050 -0.047 0.000 0.724 379 N CB -0.987 37.484 38.487 -0.026 0.000 1.090 379 N HN 0.566 nan 8.380 nan 0.000 0.558 380 K N -0.327 119.986 120.400 -0.144 0.000 2.435 380 K HA 0.333 1.581 4.320 -5.119 0.000 0.251 380 K C -0.796 175.637 176.600 -0.279 0.000 0.954 380 K CA -0.837 55.327 56.287 -0.205 0.000 0.820 380 K CB 1.160 33.588 32.500 -0.121 0.000 1.292 380 K HN 0.153 nan 8.250 nan 0.000 0.436 381 H N 1.447 120.388 119.070 -0.215 0.000 2.819 381 H HA 0.143 1.628 4.556 -5.119 0.000 0.303 381 H C -0.110 175.056 175.328 -0.270 0.000 1.058 381 H CA -0.133 55.722 56.048 -0.320 0.000 1.471 381 H CB 0.672 30.062 29.762 -0.620 0.000 1.480 381 H HN 0.328 nan 8.280 nan 0.000 0.517 382 V N 2.444 122.220 119.914 -0.230 0.000 2.815 382 V HA 0.506 1.555 4.120 -5.119 0.000 0.314 382 V C 0.462 176.189 176.094 -0.610 0.000 1.064 382 V CA -1.245 60.800 62.300 -0.424 0.000 0.952 382 V CB 1.805 33.284 31.823 -0.573 0.000 1.020 382 V HN 0.630 nan 8.190 nan 0.000 0.439 383 I N 0.243 120.527 120.570 -0.477 0.000 2.519 383 I HA 0.428 1.527 4.170 -5.119 0.000 0.287 383 I C 0.209 176.049 176.117 -0.463 0.000 1.047 383 I CA -0.206 60.849 61.300 -0.409 0.000 1.381 383 I CB 0.922 38.746 38.000 -0.294 0.000 1.417 383 I HN 0.819 nan 8.210 nan 0.000 0.540 384 W N 3.941 125.319 121.300 0.130 0.000 3.013 384 W HA 0.481 2.071 4.660 -5.117 0.000 0.280 384 W C 1.143 177.797 176.519 0.225 0.000 1.249 384 W CA 0.525 57.992 57.345 0.202 0.000 1.577 384 W CB 0.356 30.006 29.460 0.317 0.000 1.057 384 W HN 1.025 nan 8.180 nan 0.000 0.613 385 G N 0.585 109.585 108.800 0.333 0.000 2.699 385 G HA2 0.379 1.268 3.960 -5.119 0.000 0.686 385 G HA3 0.379 1.268 3.960 -5.119 0.000 0.686 385 G C -0.142 174.918 174.900 0.268 0.000 1.301 385 G CA -0.472 44.837 45.100 0.348 0.000 0.816 385 G HN 1.049 nan 8.290 nan 0.000 0.595 386 G N -0.526 108.415 108.800 0.235 0.000 2.770 386 G HA2 0.489 1.378 3.960 -5.119 0.000 0.686 386 G HA3 0.489 1.378 3.960 -5.119 0.000 0.686 386 G C -0.641 174.334 174.900 0.126 0.000 1.180 386 G CA 0.650 45.872 45.100 0.204 0.000 0.767 386 G HN 1.517 nan 8.290 nan 0.000 0.646 387 E N 2.906 123.186 120.200 0.133 0.000 2.191 387 E HA 0.544 1.822 4.350 -5.119 0.000 0.274 387 E C -1.611 175.047 176.600 0.097 0.000 0.948 387 E CA -2.103 54.359 56.400 0.103 0.000 0.802 387 E CB 2.109 31.866 29.700 0.095 0.000 1.137 387 E HN 0.084 nan 8.360 nan 0.000 0.397 388 P HA -0.153 nan 4.420 nan 0.000 0.215 388 P C 1.263 178.497 177.300 -0.111 0.000 1.157 388 P CA 1.360 64.535 63.100 0.125 0.000 0.874 388 P CB 0.104 31.994 31.700 0.317 0.000 0.790 389 R N -0.296 120.152 120.500 -0.087 0.000 2.062 389 R HA -0.062 1.207 4.340 -5.119 0.000 0.231 389 R C 2.141 178.268 176.300 -0.287 0.000 1.136 389 R CA 1.718 57.623 56.100 -0.325 0.000 0.948 389 R CB -0.900 29.402 30.300 0.004 0.000 0.845 389 R HN 0.046 nan 8.270 nan 0.000 0.430 390 A N -0.099 122.665 122.820 -0.094 0.000 1.933 390 A HA -0.226 1.023 4.320 -5.119 0.000 0.218 390 A C 1.959 179.494 177.584 -0.081 0.000 1.175 390 A CA 1.838 53.841 52.037 -0.058 0.000 0.628 390 A CB -0.842 18.171 19.000 0.021 0.000 0.814 390 A HN 0.631 nan 8.150 nan 0.000 0.444 391 H N 0.680 119.668 119.070 -0.137 0.000 2.387 391 H HA -0.109 1.374 4.556 -5.120 0.000 0.299 391 H C 2.460 177.640 175.328 -0.247 0.000 1.090 391 H CA 2.169 58.138 56.048 -0.133 0.000 1.332 391 H CB 0.051 29.787 29.762 -0.043 0.000 1.386 391 H HN 0.588 nan 8.280 nan 0.000 0.516 392 S N -0.055 115.483 115.700 -0.270 0.000 2.383 392 S HA -0.124 1.274 4.470 -5.119 0.000 0.227 392 S C 1.896 176.221 174.600 -0.459 0.000 1.026 392 S CA 1.038 58.957 58.200 -0.469 0.000 0.981 392 S CB -0.060 62.495 63.200 -1.074 0.000 0.818 392 S HN 0.423 nan 8.310 nan 0.000 0.472 393 K N 1.593 121.755 120.400 -0.396 0.000 2.155 393 K HA 0.199 1.447 4.320 -5.119 0.000 0.203 393 K C 2.516 178.903 176.600 -0.354 0.000 1.052 393 K CA 0.904 57.015 56.287 -0.293 0.000 0.948 393 K CB -0.450 31.942 32.500 -0.180 0.000 0.728 393 K HN 0.475 nan 8.250 nan 0.000 0.448 394 A N 1.771 124.307 122.820 -0.474 0.000 1.902 394 A HA -0.231 1.018 4.320 -5.119 0.000 0.217 394 A C 2.067 179.157 177.584 -0.823 0.000 1.181 394 A CA 1.352 52.835 52.037 -0.924 0.000 0.623 394 A CB -0.421 18.071 19.000 -0.848 0.000 0.818 394 A HN 0.291 nan 8.150 nan 0.000 0.443 395 Q N -0.528 118.935 119.800 -0.561 0.000 2.079 395 Q HA -0.194 1.074 4.340 -5.119 0.000 0.200 395 Q C 1.986 177.796 176.000 -0.317 0.000 0.974 395 Q CA 1.576 57.142 55.803 -0.395 0.000 0.840 395 Q CB -0.216 28.348 28.738 -0.290 0.000 0.898 395 Q HN 0.785 nan 8.270 nan 0.000 0.430 396 E N 0.916 120.900 120.200 -0.361 0.000 2.051 396 E HA -0.222 1.056 4.350 -5.119 0.000 0.192 396 E C 1.557 178.088 176.600 -0.114 0.000 0.991 396 E CA 1.438 57.673 56.400 -0.276 0.000 0.799 396 E CB -0.053 29.494 29.700 -0.255 0.000 0.748 396 E HN 0.294 nan 8.360 nan 0.000 0.449 397 D N 0.076 120.383 120.400 -0.155 0.000 2.117 397 D HA -0.081 1.487 4.640 -5.119 0.000 0.198 397 D C 1.908 178.220 176.300 0.021 0.000 0.982 397 D CA 1.303 55.285 54.000 -0.031 0.000 0.828 397 D CB -0.001 40.831 40.800 0.053 0.000 0.967 397 D HN 0.157 nan 8.370 nan 0.000 0.464 398 A N 0.525 123.284 122.820 -0.102 0.000 1.902 398 A HA -0.185 1.064 4.320 -5.119 0.000 0.217 398 A C 2.223 179.836 177.584 0.048 0.000 1.181 398 A CA 1.204 53.245 52.037 0.007 0.000 0.623 398 A CB -1.411 17.528 19.000 -0.103 0.000 0.818 398 A HN 0.622 nan 8.150 nan 0.000 0.443 399 W N 1.001 122.218 121.300 -0.139 0.000 2.318 399 W HA -0.241 1.346 4.660 -5.122 0.000 0.313 399 W C 1.907 178.371 176.519 -0.091 0.000 1.221 399 W CA 2.291 59.569 57.345 -0.113 0.000 1.266 399 W CB -0.197 29.193 29.460 -0.116 0.000 1.150 399 W HN 0.355 nan 8.180 nan 0.000 0.496 400 K N -0.478 119.967 120.400 0.075 0.000 2.148 400 K HA -0.201 1.048 4.320 -5.119 0.000 0.204 400 K C 2.027 178.604 176.600 -0.039 0.000 1.050 400 K CA 1.196 57.484 56.287 0.002 0.000 0.942 400 K CB -0.349 32.188 32.500 0.061 0.000 0.724 400 K HN 0.115 nan 8.250 nan 0.000 0.446 401 Q N 0.657 120.444 119.800 -0.022 0.000 2.119 401 Q HA -0.078 1.190 4.340 -5.119 0.000 0.201 401 Q C 2.188 178.125 176.000 -0.104 0.000 0.972 401 Q CA 1.247 57.028 55.803 -0.037 0.000 0.847 401 Q CB -0.155 28.573 28.738 -0.017 0.000 0.903 401 Q HN 0.403 nan 8.270 nan 0.000 0.433 402 I N 0.447 120.901 120.570 -0.193 0.000 2.202 402 I HA -0.265 0.834 4.170 -5.119 0.000 0.242 402 I C 2.289 178.265 176.117 -0.235 0.000 1.091 402 I CA 0.767 61.884 61.300 -0.305 0.000 1.368 402 I CB -0.317 37.465 38.000 -0.363 0.000 1.058 402 I HN 0.102 nan 8.210 nan 0.000 0.410 403 L N 0.613 121.675 121.223 -0.268 0.000 2.012 403 L HA -0.250 1.018 4.340 -5.119 0.000 0.210 403 L C 2.880 179.778 176.870 0.047 0.000 1.073 403 L CA 1.595 56.363 54.840 -0.122 0.000 0.748 403 L CB -0.868 41.046 42.059 -0.242 0.000 0.891 403 L HN 0.259 nan 8.230 nan 0.000 0.431 404 A N -0.302 122.526 122.820 0.012 0.000 1.902 404 A HA -0.273 0.975 4.320 -5.119 0.000 0.217 404 A C 2.194 179.812 177.584 0.057 0.000 1.181 404 A CA 1.692 53.753 52.037 0.040 0.000 0.623 404 A CB -0.885 18.131 19.000 0.026 0.000 0.818 404 A HN 0.397 nan 8.150 nan 0.000 0.443 405 F N -0.566 119.313 119.950 -0.118 0.000 2.102 405 F HA -0.141 1.313 4.527 -5.122 0.000 0.298 405 F C 1.872 177.664 175.800 -0.013 0.000 1.105 405 F CA 1.710 59.643 58.000 -0.112 0.000 1.239 405 F CB -0.297 38.528 39.000 -0.292 0.000 0.991 405 F HN 0.210 nan 8.300 nan 0.000 0.474 406 F N -0.398 119.593 119.950 0.069 0.000 2.206 406 F HA -0.098 1.356 4.527 -5.122 0.000 0.298 406 F C 2.689 178.560 175.800 0.118 0.000 1.090 406 F CA 0.723 58.700 58.000 -0.038 0.000 1.323 406 F CB -1.517 37.288 39.000 -0.325 0.000 1.028 406 F HN 0.053 nan 8.300 nan 0.000 0.492 407 C N 0.273 119.800 119.300 0.377 0.000 2.398 407 C HA -0.230 1.158 4.460 -5.119 0.000 0.276 407 C C 2.899 177.913 174.990 0.039 0.000 1.222 407 C CA 1.437 60.598 59.018 0.238 0.000 1.746 407 C CB -0.957 26.872 27.740 0.148 0.000 2.039 407 C HN 0.448 nan 8.230 nan 0.000 0.470 408 K N -0.486 119.845 120.400 -0.116 0.000 2.057 408 K HA -0.130 1.118 4.320 -5.119 0.000 0.206 408 K C 1.532 177.901 176.600 -0.384 0.000 1.050 408 K CA 1.651 57.748 56.287 -0.316 0.000 0.935 408 K CB -0.203 31.979 32.500 -0.531 0.000 0.715 408 K HN 0.670 nan 8.250 nan 0.000 0.439 409 H N -0.736 118.239 119.070 -0.159 0.000 2.595 409 H HA 0.234 1.719 4.556 -5.118 0.000 0.265 409 H C 0.208 175.508 175.328 -0.047 0.000 0.953 409 H CA -0.172 55.770 56.048 -0.176 0.000 1.197 409 H CB 0.505 30.019 29.762 -0.412 0.000 1.438 409 H HN 0.011 nan 8.280 nan 0.000 0.531 410 L N 0.000 121.303 121.223 0.133 0.000 2.949 410 L HA 0.000 1.268 4.340 -5.119 0.000 0.249 410 L CA 0.000 54.928 54.840 0.146 0.000 0.813 410 L CB 0.000 42.196 42.059 0.227 0.000 0.961 410 L HN 0.000 nan 8.230 nan 0.000 0.502