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 2jep_1_A DATA FIRST_RESID 33 DATA SEQUENCE ADASQIVSEM GAGWNLGNQL EAAVNGTPNE TAWGNPTVTP ELIKKVKAAG DATA SEQUENCE FKSIRIPVSY LNNIGSAPNY TINAAWLNRI QQVVDYAYNE GLYVIINIHG DATA SEQUENCE DGYNSVQGGW LLVNGGNQTA IKEKYKKVWQ QIATKFSNYN DRLIFESMNE DATA SEQUENCE VFDGNYGNPN SAYYTNLNAY NQIFVDTVRQ TGGNNNARWL LVPGWNTNID DATA SEQUENCE YTVGNYGFTL PTDNYRSSAI PSSQKRIMIS AHYYSPWDFA GEENGNITQW DATA SEQUENCE GATSTNPAKK STWGQEDYLE SQFKSMYDKF VTQGYPVVIG EFGSIDKTSY DATA SEQUENCE DSSNNVYRAA YAKAVTAKAK KYKMVPVYWD NGHNGQHGFA LFNRSNNTVT DATA SEQUENCE QQNIINAIMQ GMQ 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.818 177.584 0.390 0.000 1.274 33 A CA 0.000 52.203 52.037 0.276 0.000 0.836 33 A CB 0.000 19.154 19.000 0.256 0.000 0.831 34 D N 1.529 122.094 120.400 0.276 0.000 2.447 34 D HA 0.586 5.226 4.640 0.000 0.000 0.265 34 D C 1.356 177.854 176.300 0.330 0.000 1.250 34 D CA 0.168 54.361 54.000 0.323 0.000 1.046 34 D CB 0.563 41.465 40.800 0.169 0.000 1.095 34 D HN 0.852 nan 8.370 nan 0.000 0.555 35 A N -0.196 122.817 122.820 0.321 0.000 1.972 35 A HA -0.124 4.196 4.320 0.000 0.000 0.219 35 A C 2.170 179.750 177.584 -0.008 0.000 1.169 35 A CA 1.798 53.926 52.037 0.152 0.000 0.635 35 A CB -0.812 18.305 19.000 0.196 0.000 0.810 35 A HN 0.471 nan 8.150 nan 0.000 0.446 36 S N -1.151 114.572 115.700 0.037 0.000 2.388 36 S HA -0.081 4.390 4.470 0.000 0.000 0.223 36 S C 2.096 176.688 174.600 -0.012 0.000 1.034 36 S CA 1.226 59.435 58.200 0.015 0.000 0.963 36 S CB -0.169 63.055 63.200 0.040 0.000 0.827 36 S HN 0.651 nan 8.310 nan 0.000 0.481 37 Q N 1.551 121.358 119.800 0.011 0.000 2.119 37 Q HA 0.080 4.420 4.340 0.000 0.000 0.201 37 Q C 1.839 177.808 176.000 -0.052 0.000 0.972 37 Q CA 1.256 57.064 55.803 0.008 0.000 0.847 37 Q CB -0.482 28.291 28.738 0.058 0.000 0.903 37 Q HN 0.586 nan 8.270 nan 0.000 0.433 38 I N -0.925 119.568 120.570 -0.129 0.000 2.252 38 I HA -0.222 3.948 4.170 0.000 0.000 0.245 38 I C 1.634 177.531 176.117 -0.367 0.000 1.102 38 I CA 0.765 61.880 61.300 -0.307 0.000 1.385 38 I CB 0.009 37.630 38.000 -0.632 0.000 1.064 38 I HN 0.078 nan 8.210 nan 0.000 0.414 39 V N -0.006 119.744 119.914 -0.274 0.000 2.287 39 V HA -0.315 3.806 4.120 0.000 0.000 0.248 39 V C 2.608 178.613 176.094 -0.149 0.000 1.053 39 V CA 2.180 64.357 62.300 -0.205 0.000 1.027 39 V CB -0.847 30.904 31.823 -0.120 0.000 0.646 39 V HN 0.556 nan 8.190 nan 0.000 0.447 40 S N -0.514 115.126 115.700 -0.100 0.000 2.359 40 S HA -0.272 4.198 4.470 0.000 0.000 0.224 40 S C 1.969 176.531 174.600 -0.064 0.000 1.035 40 S CA 2.140 60.305 58.200 -0.058 0.000 1.018 40 S CB -0.300 62.884 63.200 -0.026 0.000 0.876 40 S HN 0.736 nan 8.310 nan 0.000 0.448 41 E N 0.071 120.216 120.200 -0.091 0.000 2.150 41 E HA -0.067 4.283 4.350 0.000 0.000 0.193 41 E C 2.082 178.605 176.600 -0.128 0.000 0.985 41 E CA 1.090 57.468 56.400 -0.037 0.000 0.814 41 E CB -0.171 29.578 29.700 0.082 0.000 0.752 41 E HN 0.582 nan 8.360 nan 0.000 0.466 42 M N 0.043 119.422 119.600 -0.367 0.000 2.394 42 M HA -0.004 4.476 4.480 0.000 0.000 0.264 42 M C 1.440 177.710 176.300 -0.050 0.000 1.073 42 M CA 0.855 55.949 55.300 -0.344 0.000 1.111 42 M CB -0.272 32.066 32.600 -0.436 0.000 1.401 42 M HN 0.219 nan 8.290 nan 0.000 0.448 43 G N 0.861 109.643 108.800 -0.029 0.000 2.596 43 G HA2 -0.297 3.664 3.960 0.000 0.000 0.295 43 G HA3 -0.297 3.664 3.960 0.000 0.000 0.295 43 G C -0.166 174.787 174.900 0.087 0.000 1.240 43 G CA -0.064 45.056 45.100 0.033 0.000 0.985 43 G HN 0.716 nan 8.290 nan 0.000 0.555 44 A N 0.153 123.060 122.820 0.146 0.000 2.301 44 A HA 0.808 5.128 4.320 0.000 0.000 0.312 44 A C 0.722 178.590 177.584 0.474 0.000 1.182 44 A CA 0.930 53.136 52.037 0.283 0.000 0.826 44 A CB 0.968 20.098 19.000 0.218 0.000 1.134 44 A HN 2.242 nan 8.150 nan 0.000 0.501 45 G N -0.331 108.767 108.800 0.496 0.000 2.491 45 G HA2 0.539 4.499 3.960 0.000 0.000 0.327 45 G HA3 0.539 4.499 3.960 0.000 0.000 0.327 45 G C -1.296 173.882 174.900 0.464 0.000 1.189 45 G CA -0.630 44.747 45.100 0.461 0.000 0.956 45 G HN 0.933 nan 8.290 nan 0.000 0.491 46 W N 0.835 122.133 121.300 -0.005 0.000 3.097 46 W HA 0.447 5.109 4.660 0.003 0.000 0.335 46 W C -0.828 175.614 176.519 -0.129 0.000 1.114 46 W CA -0.856 56.339 57.345 -0.250 0.000 1.231 46 W CB 1.581 30.581 29.460 -0.766 0.000 1.388 46 W HN 0.377 nan 8.180 nan 0.000 0.485 47 N N 4.811 123.143 118.700 -0.614 0.000 2.472 47 N HA 0.167 4.907 4.740 0.000 0.000 0.277 47 N C -0.697 174.052 175.510 -1.268 0.000 1.081 47 N CA -0.444 52.214 53.050 -0.653 0.000 0.973 47 N CB 1.718 39.867 38.487 -0.563 0.000 1.105 47 N HN 0.527 nan 8.380 nan 0.000 0.470 48 L N 3.127 123.948 121.223 -0.669 0.000 2.437 48 L HA 0.275 4.616 4.340 0.000 0.000 0.243 48 L C 0.728 177.310 176.870 -0.480 0.000 1.346 48 L CA -0.209 54.320 54.840 -0.518 0.000 1.233 48 L CB -0.696 41.343 42.059 -0.032 0.000 1.436 48 L HN 0.465 nan 8.230 nan 0.000 0.416 49 G N 1.092 109.401 108.800 -0.817 0.000 2.539 49 G HA2 0.182 4.142 3.960 0.000 0.000 0.258 49 G HA3 0.182 4.142 3.960 0.000 0.000 0.258 49 G C 0.210 174.950 174.900 -0.267 0.000 1.202 49 G CA -0.488 44.142 45.100 -0.784 0.000 0.851 49 G HN 0.591 nan 8.290 nan 0.000 0.556 50 N N -0.367 118.377 118.700 0.073 0.000 2.725 50 N HA -0.133 4.608 4.740 0.000 0.000 0.251 50 N C 0.898 176.461 175.510 0.089 0.000 1.031 50 N CA 1.294 54.524 53.050 0.301 0.000 0.720 50 N CB -0.423 38.299 38.487 0.390 0.000 0.930 50 N HN 0.713 nan 8.380 nan 0.000 0.543 51 Q N -0.722 119.058 119.800 -0.033 0.000 1.989 51 Q HA 0.320 4.660 4.340 0.000 0.000 0.166 51 Q C 1.633 177.579 176.000 -0.091 0.000 0.536 51 Q CA -0.360 55.411 55.803 -0.052 0.000 0.651 51 Q CB -0.361 28.364 28.738 -0.023 0.000 1.468 51 Q HN 0.296 nan 8.270 nan 0.000 0.350 52 L N 2.722 123.910 121.223 -0.058 0.000 2.551 52 L HA -0.083 4.257 4.340 0.000 0.000 0.228 52 L C 2.104 178.981 176.870 0.011 0.000 1.153 52 L CA 0.774 55.627 54.840 0.022 0.000 0.851 52 L CB -0.162 41.834 42.059 -0.105 0.000 0.959 52 L HN 0.471 nan 8.230 nan 0.000 0.451 53 E N 0.818 120.935 120.200 -0.137 0.000 2.447 53 E HA 0.055 4.406 4.350 0.000 0.000 0.195 53 E C 0.843 177.198 176.600 -0.409 0.000 1.028 53 E CA 0.224 56.527 56.400 -0.161 0.000 0.876 53 E CB 0.131 29.699 29.700 -0.221 0.000 0.885 53 E HN 0.221 nan 8.360 nan 0.000 0.500 54 A N 0.837 123.203 122.820 -0.758 0.000 2.425 54 A HA 0.514 4.834 4.320 0.000 0.000 0.242 54 A C 0.715 177.750 177.584 -0.915 0.000 1.077 54 A CA 0.588 51.635 52.037 -1.651 0.000 0.781 54 A CB 0.619 18.750 19.000 -1.448 0.000 1.020 54 A HN 0.412 nan 8.150 nan 0.000 0.494 55 A N -0.130 122.230 122.820 -0.767 0.000 1.702 55 A HA 0.581 4.902 4.320 0.000 0.000 0.151 55 A C 0.236 177.745 177.584 -0.125 0.000 1.611 55 A CA 0.742 52.593 52.037 -0.310 0.000 1.414 55 A CB -0.278 18.622 19.000 -0.166 0.000 1.183 55 A HN 2.110 nan 8.150 nan 0.000 0.917 56 V N 2.052 121.988 119.914 0.036 0.000 3.183 56 V HA -0.106 4.015 4.120 0.000 0.000 0.459 56 V C 0.071 176.178 176.094 0.022 0.000 0.682 56 V CA 0.526 62.867 62.300 0.068 0.000 1.997 56 V CB -2.242 29.607 31.823 0.044 0.000 2.466 56 V HN 1.698 nan 8.190 nan 0.000 0.495 57 N N 1.801 120.526 118.700 0.041 0.000 2.707 57 N HA -0.250 4.490 4.740 0.000 0.000 0.253 57 N C 1.023 176.535 175.510 0.003 0.000 0.998 57 N CA 1.374 54.437 53.050 0.022 0.000 0.751 57 N CB -0.986 37.509 38.487 0.014 0.000 0.920 57 N HN 2.764 nan 8.380 nan 0.000 0.539 58 G N -2.162 106.643 108.800 0.009 0.000 2.199 58 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 58 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 58 G C 0.133 174.996 174.900 -0.060 0.000 0.982 58 G CA 0.661 45.760 45.100 -0.002 0.000 0.632 58 G HN 0.655 nan 8.290 nan 0.000 0.529 59 T N 3.405 117.896 114.554 -0.105 0.000 2.772 59 T HA 0.573 4.923 4.350 0.000 0.000 0.288 59 T C -2.531 171.993 174.700 -0.293 0.000 0.994 59 T CA -1.006 60.975 62.100 -0.199 0.000 0.951 59 T CB 2.577 71.339 68.868 -0.177 0.000 0.933 59 T HN 0.055 nan 8.240 nan 0.000 0.447 60 P HA 0.238 nan 4.420 nan 0.000 0.269 60 P C -0.371 176.580 177.300 -0.582 0.000 1.209 60 P CA -0.317 62.434 63.100 -0.581 0.000 0.776 60 P CB 0.458 31.592 31.700 -0.943 0.000 0.876 61 N N 1.622 120.087 118.700 -0.392 0.000 2.777 61 N HA -0.012 4.729 4.740 0.000 0.000 0.260 61 N C 0.555 175.973 175.510 -0.154 0.000 1.113 61 N CA -0.333 52.580 53.050 -0.228 0.000 0.996 61 N CB 1.084 39.459 38.487 -0.186 0.000 1.584 61 N HN 0.435 nan 8.380 nan 0.000 0.573 62 E N 0.785 120.978 120.200 -0.012 0.000 2.409 62 E HA -0.104 4.247 4.350 0.000 0.000 0.198 62 E C 0.491 177.075 176.600 -0.027 0.000 1.024 62 E CA 1.412 57.806 56.400 -0.009 0.000 0.861 62 E CB -0.076 29.665 29.700 0.068 0.000 0.788 62 E HN 0.575 nan 8.360 nan 0.000 0.521 63 T N -3.285 111.255 114.554 -0.024 0.000 3.069 63 T HA 0.476 4.826 4.350 0.000 0.000 0.252 63 T C 1.741 176.446 174.700 0.008 0.000 1.053 63 T CA 0.157 62.261 62.100 0.008 0.000 0.964 63 T CB 0.760 69.641 68.868 0.023 0.000 1.005 63 T HN 0.227 nan 8.240 nan 0.000 0.532 64 A N 0.821 123.596 122.820 -0.074 0.000 2.015 64 A HA 0.092 4.412 4.320 0.000 0.000 0.219 64 A C 1.431 179.129 177.584 0.189 0.000 1.163 64 A CA 0.429 52.442 52.037 -0.040 0.000 0.646 64 A CB -0.722 18.149 19.000 -0.214 0.000 0.806 64 A HN 0.703 nan 8.150 nan 0.000 0.448 65 W N -1.027 120.283 121.300 0.016 0.000 3.067 65 W HA 0.454 5.114 4.660 0.000 0.000 0.417 65 W C 1.345 177.869 176.519 0.008 0.000 1.029 65 W CA -0.215 57.138 57.345 0.013 0.000 1.992 65 W CB -0.759 28.718 29.460 0.028 0.000 1.122 65 W HN 0.555 nan 8.180 nan 0.000 0.681 66 G N 0.714 109.631 108.800 0.196 0.000 2.176 66 G HA2 -0.271 3.689 3.960 0.000 0.000 0.232 66 G HA3 -0.271 3.689 3.960 0.000 0.000 0.232 66 G C 0.388 175.354 174.900 0.111 0.000 0.986 66 G CA -0.330 44.844 45.100 0.123 0.000 0.643 66 G HN 0.157 nan 8.290 nan 0.000 0.522 67 N N 1.797 120.570 118.700 0.122 0.000 2.515 67 N HA 0.510 5.251 4.740 0.000 0.000 0.279 67 N C -2.225 173.333 175.510 0.080 0.000 1.164 67 N CA -0.981 52.131 53.050 0.103 0.000 0.982 67 N CB 1.341 39.891 38.487 0.105 0.000 1.170 67 N HN 0.182 nan 8.380 nan 0.000 0.474 68 P HA 0.099 nan 4.420 nan 0.000 0.274 68 P C -0.356 176.982 177.300 0.064 0.000 1.256 68 P CA -0.177 62.961 63.100 0.062 0.000 0.795 68 P CB 0.128 31.862 31.700 0.057 0.000 1.038 69 T N 0.468 115.058 114.554 0.060 0.000 2.934 69 T HA 0.086 4.436 4.350 0.000 0.000 0.306 69 T C 0.465 175.217 174.700 0.087 0.000 1.042 69 T CA -0.069 62.074 62.100 0.072 0.000 1.145 69 T CB -0.190 68.720 68.868 0.070 0.000 0.982 69 T HN 0.084 nan 8.240 nan 0.000 0.544 70 V N 4.793 124.777 119.914 0.117 0.000 2.655 70 V HA 0.319 4.439 4.120 0.000 0.000 0.300 70 V C 1.011 177.215 176.094 0.184 0.000 1.044 70 V CA -0.142 62.252 62.300 0.156 0.000 1.095 70 V CB 0.545 32.490 31.823 0.202 0.000 0.952 70 V HN 1.143 nan 8.190 nan 0.000 0.485 71 T N 2.487 117.065 114.554 0.039 0.000 2.916 71 T HA 0.494 4.844 4.350 0.000 0.000 0.292 71 T C -2.096 172.318 174.700 -0.476 0.000 1.055 71 T CA -2.055 59.924 62.100 -0.202 0.000 1.009 71 T CB 2.222 71.010 68.868 -0.134 0.000 1.118 71 T HN 0.371 nan 8.240 nan 0.000 0.497 72 P HA -0.026 nan 4.420 nan 0.000 0.220 72 P C 1.004 178.124 177.300 -0.300 0.000 1.148 72 P CA 0.990 63.667 63.100 -0.705 0.000 0.803 72 P CB 0.113 31.441 31.700 -0.619 0.000 0.782 73 E N -0.448 119.609 120.200 -0.238 0.000 2.110 73 E HA -0.153 4.197 4.350 0.000 0.000 0.193 73 E C 1.877 178.375 176.600 -0.170 0.000 0.988 73 E CA 0.644 56.948 56.400 -0.160 0.000 0.804 73 E CB -1.133 28.496 29.700 -0.119 0.000 0.745 73 E HN 0.130 nan 8.360 nan 0.000 0.458 74 L N 0.414 121.535 121.223 -0.170 0.000 2.017 74 L HA -0.150 4.190 4.340 0.000 0.000 0.208 74 L C 1.756 178.432 176.870 -0.323 0.000 1.073 74 L CA 1.572 56.280 54.840 -0.220 0.000 0.745 74 L CB -0.327 41.661 42.059 -0.118 0.000 0.894 74 L HN 0.122 nan 8.230 nan 0.000 0.432 75 I N -0.312 120.137 120.570 -0.202 0.000 2.315 75 I HA -0.245 3.925 4.170 0.000 0.000 0.248 75 I C 2.423 178.422 176.117 -0.197 0.000 1.117 75 I CA 1.223 62.414 61.300 -0.182 0.000 1.404 75 I CB -1.300 36.702 38.000 0.003 0.000 1.071 75 I HN 0.355 nan 8.210 nan 0.000 0.419 76 K N 0.681 120.984 120.400 -0.161 0.000 2.097 76 K HA -0.217 4.104 4.320 0.000 0.000 0.206 76 K C 2.116 178.618 176.600 -0.163 0.000 1.049 76 K CA 1.190 57.400 56.287 -0.128 0.000 0.933 76 K CB -0.061 32.380 32.500 -0.099 0.000 0.717 76 K HN 0.027 nan 8.250 nan 0.000 0.442 77 K N 1.102 121.357 120.400 -0.242 0.000 2.057 77 K HA -0.087 4.233 4.320 0.000 0.000 0.206 77 K C 1.790 178.160 176.600 -0.383 0.000 1.050 77 K CA 1.009 57.136 56.287 -0.266 0.000 0.935 77 K CB -0.192 32.121 32.500 -0.311 0.000 0.715 77 K HN -0.109 nan 8.250 nan 0.000 0.439 78 V N 1.300 120.803 119.914 -0.685 0.000 2.343 78 V HA -0.238 3.883 4.120 0.000 0.000 0.247 78 V C 2.405 178.415 176.094 -0.141 0.000 1.051 78 V CA 2.116 63.977 62.300 -0.731 0.000 1.036 78 V CB -0.499 30.568 31.823 -1.261 0.000 0.654 78 V HN 0.441 nan 8.190 nan 0.000 0.451 79 K N 0.608 120.935 120.400 -0.122 0.000 2.063 79 K HA -0.192 4.128 4.320 0.000 0.000 0.208 79 K C 2.132 178.741 176.600 0.015 0.000 1.048 79 K CA 1.689 57.976 56.287 0.000 0.000 0.928 79 K CB -0.367 32.124 32.500 -0.014 0.000 0.713 79 K HN 0.411 nan 8.250 nan 0.000 0.442 80 A N 0.828 123.639 122.820 -0.015 0.000 2.019 80 A HA -0.057 4.263 4.320 0.000 0.000 0.219 80 A C 2.188 179.792 177.584 0.032 0.000 1.164 80 A CA 1.676 53.715 52.037 0.003 0.000 0.644 80 A CB -0.607 18.390 19.000 -0.007 0.000 0.805 80 A HN 0.499 nan 8.150 nan 0.000 0.449 81 A N -2.112 120.761 122.820 0.088 0.000 2.206 81 A HA 0.392 4.712 4.320 0.000 0.000 0.211 81 A C 1.801 179.353 177.584 -0.052 0.000 1.158 81 A CA 1.387 53.490 52.037 0.110 0.000 0.761 81 A CB -0.655 18.571 19.000 0.376 0.000 0.801 81 A HN 1.791 nan 8.150 nan 0.000 0.473 82 G N -2.412 106.364 108.800 -0.041 0.000 2.192 82 G HA2 -0.176 3.785 3.960 0.000 0.000 0.193 82 G HA3 -0.176 3.785 3.960 0.000 0.000 0.193 82 G C -0.002 174.826 174.900 -0.121 0.000 0.999 82 G CA -0.195 44.835 45.100 -0.117 0.000 0.659 82 G HN 0.275 nan 8.290 nan 0.000 0.503 83 F N 1.202 121.181 119.950 0.049 0.000 2.471 83 F HA 0.496 5.024 4.527 0.001 0.000 0.353 83 F C 1.639 177.489 175.800 0.084 0.000 1.113 83 F CA 0.462 58.516 58.000 0.091 0.000 1.262 83 F CB 1.019 40.085 39.000 0.110 0.000 1.146 83 F HN -0.085 nan 8.300 nan 0.000 0.578 84 K N 0.450 121.022 120.400 0.287 0.000 2.373 84 K HA 0.222 4.542 4.320 0.000 0.000 0.200 84 K C -0.334 176.433 176.600 0.279 0.000 1.054 84 K CA 0.178 56.601 56.287 0.227 0.000 1.065 84 K CB 0.602 33.204 32.500 0.171 0.000 0.886 84 K HN 0.484 nan 8.250 nan 0.000 0.546 85 S N 0.851 116.732 115.700 0.301 0.000 2.541 85 S HA 0.506 4.976 4.470 0.000 0.000 0.280 85 S C -1.014 173.760 174.600 0.290 0.000 1.112 85 S CA -0.785 57.593 58.200 0.297 0.000 0.925 85 S CB 1.931 65.275 63.200 0.240 0.000 1.067 85 S HN -0.004 nan 8.310 nan 0.000 0.479 86 I N 2.429 123.156 120.570 0.262 0.000 2.418 86 I HA 0.439 4.609 4.170 0.000 0.000 0.287 86 I C 0.128 176.365 176.117 0.200 0.000 1.008 86 I CA -0.538 60.917 61.300 0.258 0.000 1.104 86 I CB 1.585 39.731 38.000 0.244 0.000 1.264 86 I HN 0.586 nan 8.210 nan 0.000 0.438 87 R N 6.725 127.320 120.500 0.158 0.000 2.312 87 R HA 0.654 4.995 4.340 0.000 0.000 0.311 87 R C -1.054 175.286 176.300 0.067 0.000 1.004 87 R CA -0.397 55.776 56.100 0.122 0.000 0.902 87 R CB 0.998 31.373 30.300 0.126 0.000 1.073 87 R HN 0.596 nan 8.270 nan 0.000 0.457 88 I N 7.284 127.894 120.570 0.067 0.000 2.428 88 I HA 0.302 4.472 4.170 0.000 0.000 0.279 88 I C -2.176 173.950 176.117 0.016 0.000 1.040 88 I CA -2.577 58.730 61.300 0.012 0.000 1.171 88 I CB 1.783 39.774 38.000 -0.015 0.000 1.312 88 I HN 0.430 nan 8.210 nan 0.000 0.470 89 P HA 0.065 nan 4.420 nan 0.000 0.264 89 P C -0.780 176.473 177.300 -0.078 0.000 1.193 89 P CA 0.113 63.168 63.100 -0.074 0.000 0.763 89 P CB 0.769 32.230 31.700 -0.398 0.000 0.810 90 V N 3.311 123.233 119.914 0.014 0.000 2.623 90 V HA 0.334 4.454 4.120 0.000 0.000 0.304 90 V C -0.037 176.076 176.094 0.033 0.000 1.054 90 V CA -0.422 61.847 62.300 -0.051 0.000 0.882 90 V CB 2.118 33.840 31.823 -0.169 0.000 1.002 90 V HN 0.397 nan 8.190 nan 0.000 0.424 91 S N 2.373 118.087 115.700 0.024 0.000 2.651 91 S HA 0.701 5.171 4.470 0.000 0.000 0.291 91 S C -0.330 174.228 174.600 -0.069 0.000 1.141 91 S CA -0.276 57.966 58.200 0.071 0.000 1.027 91 S CB 1.670 64.904 63.200 0.058 0.000 1.043 91 S HN 0.672 nan 8.310 nan 0.000 0.530 92 Y N 0.450 120.880 120.300 0.216 0.000 2.817 92 Y HA 0.373 4.923 4.550 0.000 0.000 0.257 92 Y C 1.202 177.133 175.900 0.051 0.000 1.055 92 Y CA -0.279 57.940 58.100 0.197 0.000 1.319 92 Y CB -0.481 38.106 38.460 0.212 0.000 1.481 92 Y HN 0.527 nan 8.280 nan 0.000 0.471 93 L N -0.163 121.259 121.223 0.333 0.000 6.223 93 L HA -0.538 3.802 4.340 0.000 0.000 0.053 93 L C 1.454 178.368 176.870 0.073 0.000 2.244 93 L CA 1.641 56.613 54.840 0.220 0.000 1.647 93 L CB -1.169 40.954 42.059 0.107 0.000 2.769 93 L HN 0.509 nan 8.230 nan 0.000 1.016 94 N N -0.384 118.309 118.700 -0.011 0.000 2.443 94 N HA -0.137 4.603 4.740 0.000 0.000 0.184 94 N C 1.082 176.549 175.510 -0.072 0.000 1.037 94 N CA 1.624 54.645 53.050 -0.049 0.000 0.896 94 N CB -0.247 38.197 38.487 -0.071 0.000 0.959 94 N HN 0.428 nan 8.380 nan 0.000 0.442 95 N N 0.040 118.678 118.700 -0.103 0.000 2.520 95 N HA 0.019 4.759 4.740 0.000 0.000 0.185 95 N C -0.215 175.311 175.510 0.027 0.000 1.068 95 N CA 0.480 53.480 53.050 -0.084 0.000 0.911 95 N CB 0.049 38.414 38.487 -0.203 0.000 0.961 95 N HN 0.437 nan 8.380 nan 0.000 0.446 96 I N 0.756 121.340 120.570 0.023 0.000 2.371 96 I HA 0.175 4.345 4.170 0.000 0.000 0.290 96 I C 1.377 177.485 176.117 -0.015 0.000 1.028 96 I CA -0.646 60.655 61.300 0.002 0.000 1.345 96 I CB 1.289 39.230 38.000 -0.098 0.000 1.407 96 I HN -0.100 nan 8.210 nan 0.000 0.501 97 G N 3.995 112.795 108.800 0.000 0.000 2.553 97 G HA2 0.322 4.282 3.960 0.000 0.000 0.278 97 G HA3 0.322 4.282 3.960 0.000 0.000 0.278 97 G C 0.046 174.913 174.900 -0.054 0.000 1.349 97 G CA -0.467 44.615 45.100 -0.031 0.000 1.037 97 G HN 0.681 nan 8.290 nan 0.000 0.508 98 S N -1.068 114.555 115.700 -0.129 0.000 2.614 98 S HA 0.604 5.074 4.470 0.000 0.000 0.265 98 S C 0.518 174.802 174.600 -0.526 0.000 1.303 98 S CA -0.034 58.035 58.200 -0.218 0.000 1.000 98 S CB 1.153 64.257 63.200 -0.161 0.000 0.935 98 S HN 1.317 nan 8.310 nan 0.000 0.551 99 A N 1.863 124.242 122.820 -0.734 0.000 2.425 99 A HA 0.468 4.788 4.320 0.000 0.000 0.242 99 A C -0.698 176.588 177.584 -0.497 0.000 1.077 99 A CA -1.095 50.315 52.037 -1.045 0.000 0.781 99 A CB -0.578 18.057 19.000 -0.609 0.000 1.020 99 A HN 0.858 nan 8.150 nan 0.000 0.494 100 P HA 0.029 nan 4.420 nan 0.000 0.251 100 P C 0.476 177.570 177.300 -0.344 0.000 1.223 100 P CA 0.643 63.503 63.100 -0.400 0.000 0.796 100 P CB 0.093 31.700 31.700 -0.154 0.000 1.068 101 N N -0.628 117.895 118.700 -0.295 0.000 2.333 101 N HA -0.071 4.669 4.740 0.000 0.000 0.178 101 N C -0.338 175.154 175.510 -0.030 0.000 1.018 101 N CA 0.036 53.014 53.050 -0.120 0.000 0.882 101 N CB -0.489 37.942 38.487 -0.093 0.000 0.984 101 N HN -0.074 nan 8.380 nan 0.000 0.434 102 Y N 0.324 120.567 120.300 -0.096 0.000 3.108 102 Y HA -0.226 4.324 4.550 0.000 0.000 0.208 102 Y C -0.242 175.592 175.900 -0.110 0.000 1.245 102 Y CA 0.051 58.071 58.100 -0.133 0.000 1.171 102 Y CB -2.893 35.461 38.460 -0.178 0.000 1.331 102 Y HN -0.050 nan 8.280 nan 0.000 0.534 103 T N 1.730 116.293 114.554 0.015 0.000 2.853 103 T HA 0.373 4.723 4.350 0.000 0.000 0.298 103 T C 0.906 175.619 174.700 0.022 0.000 0.978 103 T CA -0.326 61.778 62.100 0.007 0.000 1.152 103 T CB 0.555 69.415 68.868 -0.013 0.000 0.914 103 T HN 0.215 nan 8.240 nan 0.000 0.539 104 I N 3.531 124.121 120.570 0.034 0.000 2.441 104 I HA 0.108 4.278 4.170 0.000 0.000 0.287 104 I C 1.072 177.251 176.117 0.105 0.000 1.049 104 I CA -0.565 60.792 61.300 0.095 0.000 1.381 104 I CB 0.446 38.524 38.000 0.130 0.000 1.409 104 I HN 0.630 nan 8.210 nan 0.000 0.523 105 N N 4.517 123.293 118.700 0.127 0.000 2.223 105 N HA -0.103 4.637 4.740 0.000 0.000 0.271 105 N C 1.071 176.665 175.510 0.140 0.000 1.315 105 N CA 0.540 53.658 53.050 0.113 0.000 0.835 105 N CB 0.811 39.362 38.487 0.108 0.000 1.066 105 N HN 0.768 nan 8.380 nan 0.000 0.486 106 A N 4.050 126.917 122.820 0.080 0.000 1.933 106 A HA -0.112 4.208 4.320 0.000 0.000 0.218 106 A C 2.204 179.828 177.584 0.066 0.000 1.175 106 A CA 1.677 53.746 52.037 0.054 0.000 0.628 106 A CB -1.041 17.973 19.000 0.022 0.000 0.814 106 A HN 0.839 nan 8.150 nan 0.000 0.444 107 A N -1.427 121.446 122.820 0.089 0.000 1.972 107 A HA -0.174 4.146 4.320 0.000 0.000 0.219 107 A C 2.095 179.781 177.584 0.169 0.000 1.169 107 A CA 1.240 53.336 52.037 0.098 0.000 0.635 107 A CB -0.838 18.217 19.000 0.091 0.000 0.810 107 A HN 0.862 nan 8.150 nan 0.000 0.446 108 W N 0.422 121.707 121.300 -0.026 0.000 2.379 108 W HA -0.141 4.520 4.660 0.002 0.000 0.307 108 W C 1.649 178.154 176.519 -0.024 0.000 1.200 108 W CA 1.272 58.593 57.345 -0.039 0.000 1.297 108 W CB -0.201 29.234 29.460 -0.042 0.000 1.140 108 W HN 0.286 nan 8.180 nan 0.000 0.507 109 L N 1.096 122.320 121.223 0.003 0.000 2.079 109 L HA -0.316 4.024 4.340 0.000 0.000 0.210 109 L C 2.240 179.015 176.870 -0.159 0.000 1.081 109 L CA 1.382 56.154 54.840 -0.114 0.000 0.752 109 L CB -1.027 41.007 42.059 -0.041 0.000 0.896 109 L HN 0.022 nan 8.230 nan 0.000 0.433 110 N N -0.140 118.502 118.700 -0.096 0.000 2.188 110 N HA -0.191 4.549 4.740 0.000 0.000 0.184 110 N C 1.931 177.371 175.510 -0.117 0.000 1.018 110 N CA 0.950 53.941 53.050 -0.097 0.000 0.858 110 N CB -0.252 38.209 38.487 -0.044 0.000 0.989 110 N HN 0.184 nan 8.380 nan 0.000 0.426 111 R N 1.347 121.766 120.500 -0.135 0.000 2.075 111 R HA 0.137 4.477 4.340 0.000 0.000 0.232 111 R C 2.090 178.207 176.300 -0.305 0.000 1.126 111 R CA 0.871 56.865 56.100 -0.177 0.000 0.963 111 R CB -0.720 29.514 30.300 -0.111 0.000 0.858 111 R HN 0.187 nan 8.270 nan 0.000 0.435 112 I N 0.767 121.065 120.570 -0.453 0.000 2.208 112 I HA -0.310 3.860 4.170 0.000 0.000 0.245 112 I C 2.623 178.671 176.117 -0.115 0.000 1.097 112 I CA 1.527 62.589 61.300 -0.397 0.000 1.363 112 I CB -0.468 37.261 38.000 -0.452 0.000 1.051 112 I HN 0.358 nan 8.210 nan 0.000 0.413 113 Q N 0.691 120.478 119.800 -0.022 0.000 2.084 113 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 113 Q C 2.203 178.181 176.000 -0.036 0.000 0.978 113 Q CA 1.594 57.437 55.803 0.067 0.000 0.844 113 Q CB -0.071 28.564 28.738 -0.173 0.000 0.898 113 Q HN 0.514 nan 8.270 nan 0.000 0.426 114 Q N -0.243 119.464 119.800 -0.156 0.000 2.061 114 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 114 Q C 2.285 177.871 176.000 -0.690 0.000 0.984 114 Q CA 1.488 57.118 55.803 -0.287 0.000 0.846 114 Q CB -0.519 28.073 28.738 -0.242 0.000 0.902 114 Q HN 0.278 nan 8.270 nan 0.000 0.421 115 V N 0.276 119.813 119.914 -0.629 0.000 2.358 115 V HA -0.188 3.932 4.120 0.000 0.000 0.246 115 V C 2.539 178.442 176.094 -0.319 0.000 1.047 115 V CA 1.164 63.052 62.300 -0.688 0.000 1.035 115 V CB -0.643 30.981 31.823 -0.331 0.000 0.658 115 V HN 0.084 nan 8.190 nan 0.000 0.452 116 V N 0.418 120.233 119.914 -0.164 0.000 2.282 116 V HA -0.316 3.804 4.120 0.000 0.000 0.249 116 V C 2.307 178.465 176.094 0.107 0.000 1.057 116 V CA 2.400 64.679 62.300 -0.035 0.000 1.032 116 V CB -0.723 31.042 31.823 -0.097 0.000 0.645 116 V HN 0.565 nan 8.190 nan 0.000 0.447 117 D N -1.152 119.310 120.400 0.104 0.000 2.178 117 D HA -0.162 4.478 4.640 0.000 0.000 0.201 117 D C 2.059 178.533 176.300 0.289 0.000 0.980 117 D CA 1.104 55.254 54.000 0.250 0.000 0.842 117 D CB -0.300 40.622 40.800 0.202 0.000 0.948 117 D HN 0.490 nan 8.370 nan 0.000 0.472 118 Y N 1.064 121.443 120.300 0.131 0.000 2.193 118 Y HA -0.124 4.426 4.550 -0.000 0.000 0.285 118 Y C 2.451 178.406 175.900 0.091 0.000 1.166 118 Y CA 0.514 58.666 58.100 0.087 0.000 1.181 118 Y CB -1.096 37.395 38.460 0.052 0.000 0.976 118 Y HN -0.043 nan 8.280 nan 0.000 0.520 119 A N -1.443 121.540 122.820 0.272 0.000 1.887 119 A HA -0.117 4.203 4.320 0.000 0.000 0.212 119 A C 2.107 179.819 177.584 0.213 0.000 1.198 119 A CA 0.726 52.885 52.037 0.204 0.000 0.628 119 A CB -1.253 17.861 19.000 0.190 0.000 0.847 119 A HN 0.426 nan 8.150 nan 0.000 0.449 120 Y N 1.587 121.970 120.300 0.138 0.000 2.181 120 Y HA -0.194 4.359 4.550 0.006 0.000 0.288 120 Y C 1.836 177.796 175.900 0.100 0.000 1.146 120 Y CA 2.075 60.258 58.100 0.138 0.000 1.164 120 Y CB -0.100 38.513 38.460 0.256 0.000 0.982 120 Y HN 0.308 nan 8.280 nan 0.000 0.515 121 N N 0.318 119.158 118.700 0.234 0.000 2.512 121 N HA -0.105 4.635 4.740 0.000 0.000 0.183 121 N C 0.870 176.396 175.510 0.027 0.000 1.073 121 N CA 0.927 54.043 53.050 0.110 0.000 0.911 121 N CB -0.144 38.444 38.487 0.168 0.000 0.964 121 N HN 0.467 nan 8.380 nan 0.000 0.447 122 E N -0.385 119.836 120.200 0.035 0.000 2.437 122 E HA 0.159 4.509 4.350 0.000 0.000 0.189 122 E C 0.835 177.418 176.600 -0.027 0.000 1.054 122 E CA -0.126 56.279 56.400 0.009 0.000 0.874 122 E CB 0.006 29.724 29.700 0.030 0.000 1.011 122 E HN 0.336 nan 8.360 nan 0.000 0.474 123 G N 1.269 110.012 108.800 -0.095 0.000 2.159 123 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 123 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 123 G C 0.311 175.153 174.900 -0.097 0.000 0.977 123 G CA 0.248 45.268 45.100 -0.134 0.000 0.652 123 G HN 0.233 nan 8.290 nan 0.000 0.531 124 L N -0.352 120.851 121.223 -0.032 0.000 2.421 124 L HA 0.574 4.914 4.340 0.000 0.000 0.263 124 L C 0.965 177.855 176.870 0.034 0.000 1.122 124 L CA -1.360 53.520 54.840 0.066 0.000 0.804 124 L CB 0.477 42.612 42.059 0.125 0.000 1.150 124 L HN 0.084 nan 8.230 nan 0.000 0.457 125 Y N 0.714 121.074 120.300 0.101 0.000 2.397 125 Y HA 0.323 4.872 4.550 -0.002 0.000 0.335 125 Y C 0.155 176.147 175.900 0.153 0.000 1.213 125 Y CA 0.002 58.176 58.100 0.125 0.000 1.391 125 Y CB 1.079 39.595 38.460 0.095 0.000 1.293 125 Y HN 0.102 nan 8.280 nan 0.000 0.557 126 V N 5.013 125.105 119.914 0.297 0.000 2.686 126 V HA 0.421 4.541 4.120 0.000 0.000 0.306 126 V C -0.577 175.640 176.094 0.204 0.000 1.065 126 V CA -1.040 61.394 62.300 0.224 0.000 0.894 126 V CB 1.946 33.882 31.823 0.188 0.000 1.004 126 V HN 0.508 nan 8.190 nan 0.000 0.424 127 I N 5.671 126.349 120.570 0.179 0.000 2.406 127 I HA 0.600 4.770 4.170 0.000 0.000 0.290 127 I C -0.429 175.777 176.117 0.149 0.000 0.999 127 I CA -0.597 60.815 61.300 0.186 0.000 1.124 127 I CB 1.784 39.899 38.000 0.191 0.000 1.289 127 I HN 0.619 nan 8.210 nan 0.000 0.441 128 I N 3.610 124.285 120.570 0.175 0.000 2.530 128 I HA 0.684 4.855 4.170 0.000 0.000 0.297 128 I C -0.968 175.308 176.117 0.265 0.000 1.011 128 I CA -0.499 60.877 61.300 0.126 0.000 1.107 128 I CB 1.969 39.937 38.000 -0.054 0.000 1.285 128 I HN 0.585 nan 8.210 nan 0.000 0.436 129 N N 5.479 124.322 118.700 0.238 0.000 3.167 129 N HA 0.593 5.334 4.740 0.000 0.000 0.323 129 N C -1.379 174.292 175.510 0.268 0.000 1.478 129 N CA -0.913 52.323 53.050 0.310 0.000 0.753 129 N CB 1.503 40.152 38.487 0.270 0.000 1.721 129 N HN 0.744 nan 8.380 nan 0.000 0.618 130 I N 0.497 121.217 120.570 0.251 0.000 2.382 130 I HA 0.243 4.413 4.170 0.000 0.000 0.286 130 I C 0.162 176.370 176.117 0.152 0.000 1.002 130 I CA -0.446 60.982 61.300 0.213 0.000 1.135 130 I CB 1.344 39.400 38.000 0.092 0.000 1.288 130 I HN 0.707 nan 8.210 nan 0.000 0.448 131 H N 4.261 123.382 119.070 0.085 0.000 2.356 131 H HA 0.217 4.773 4.556 0.000 0.000 0.306 131 H C 1.939 177.269 175.328 0.003 0.000 1.142 131 H CA 1.386 57.461 56.048 0.044 0.000 1.673 131 H CB 0.228 30.062 29.762 0.119 0.000 1.505 131 H HN 0.608 nan 8.280 nan 0.000 0.638 132 G N -0.257 108.735 108.800 0.320 0.000 2.448 132 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 132 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 132 G C 0.790 175.756 174.900 0.109 0.000 1.127 132 G CA 1.120 46.417 45.100 0.328 0.000 0.766 132 G HN 0.468 nan 8.290 nan 0.000 0.552 133 D N 0.392 120.782 120.400 -0.017 0.000 2.265 133 D HA -0.003 4.637 4.640 0.000 0.000 0.208 133 D C 2.422 178.405 176.300 -0.528 0.000 0.977 133 D CA 1.139 54.988 54.000 -0.251 0.000 0.871 133 D CB -0.229 40.398 40.800 -0.288 0.000 0.925 133 D HN 0.333 nan 8.370 nan 0.000 0.485 134 G N -1.292 107.218 108.800 -0.482 0.000 2.985 134 G HA2 -0.035 3.926 3.960 0.000 0.000 0.209 134 G HA3 -0.035 3.926 3.960 0.000 0.000 0.209 134 G C -0.299 174.339 174.900 -0.436 0.000 1.165 134 G CA -0.210 44.560 45.100 -0.549 0.000 0.776 134 G HN 0.151 nan 8.290 nan 0.000 0.541 135 Y N 0.226 120.406 120.300 -0.199 0.000 2.320 135 Y HA 0.275 4.825 4.550 0.000 0.000 0.334 135 Y C 1.213 177.021 175.900 -0.153 0.000 1.055 135 Y CA -1.150 56.862 58.100 -0.147 0.000 1.143 135 Y CB 1.272 39.690 38.460 -0.070 0.000 1.193 135 Y HN -0.040 nan 8.280 nan 0.000 0.477 136 N N 0.470 119.159 118.700 -0.019 0.000 2.149 136 N HA -0.199 4.541 4.740 0.000 0.000 0.188 136 N C 1.633 177.124 175.510 -0.032 0.000 1.019 136 N CA 1.712 54.715 53.050 -0.078 0.000 0.857 136 N CB 0.012 38.396 38.487 -0.173 0.000 0.997 136 N HN 0.621 nan 8.380 nan 0.000 0.426 137 S N -0.719 114.969 115.700 -0.020 0.000 2.562 137 S HA 0.108 4.578 4.470 0.000 0.000 0.221 137 S C 0.542 175.138 174.600 -0.007 0.000 0.975 137 S CA -0.267 57.908 58.200 -0.041 0.000 0.918 137 S CB -0.018 63.125 63.200 -0.095 0.000 0.772 137 S HN -0.085 nan 8.310 nan 0.000 0.531 138 V N 2.610 122.554 119.914 0.051 0.000 2.465 138 V HA 0.271 4.391 4.120 0.000 0.000 0.279 138 V C 0.319 176.462 176.094 0.082 0.000 1.045 138 V CA -0.720 61.636 62.300 0.094 0.000 0.938 138 V CB 1.412 33.345 31.823 0.183 0.000 0.986 138 V HN 0.513 nan 8.190 nan 0.000 0.467 139 Q N 3.140 122.987 119.800 0.079 0.000 2.255 139 Q HA 0.333 4.673 4.340 0.000 0.000 0.280 139 Q C 1.140 177.190 176.000 0.083 0.000 1.068 139 Q CA 1.031 56.873 55.803 0.066 0.000 0.911 139 Q CB 0.280 29.051 28.738 0.055 0.000 1.157 139 Q HN 1.150 nan 8.270 nan 0.000 0.380 140 G N 2.729 111.583 108.800 0.090 0.000 2.175 140 G HA2 -0.249 3.712 3.960 0.000 0.000 0.244 140 G HA3 -0.249 3.712 3.960 0.000 0.000 0.244 140 G C 0.352 175.380 174.900 0.213 0.000 0.982 140 G CA -0.260 44.921 45.100 0.135 0.000 0.641 140 G HN 0.966 nan 8.290 nan 0.000 0.527 141 G N 0.297 109.177 108.800 0.133 0.000 2.313 141 G HA2 0.370 4.330 3.960 0.000 0.000 0.250 141 G HA3 0.370 4.330 3.960 0.000 0.000 0.250 141 G C 0.966 175.903 174.900 0.062 0.000 1.281 141 G CA 0.697 45.826 45.100 0.049 0.000 0.917 141 G HN 1.101 nan 8.290 nan 0.000 0.501 142 W N 1.966 123.236 121.300 -0.049 0.000 2.520 142 W HA 0.212 4.872 4.660 0.000 0.000 0.272 142 W C -0.318 176.120 176.519 -0.135 0.000 0.984 142 W CA -0.496 56.802 57.345 -0.077 0.000 1.314 142 W CB 0.032 29.452 29.460 -0.067 0.000 0.945 142 W HN 0.372 nan 8.180 nan 0.000 0.596 143 L N 3.686 124.296 121.223 -1.023 0.000 2.422 143 L HA 0.440 4.780 4.340 0.000 0.000 0.256 143 L C -0.843 175.704 176.870 -0.540 0.000 1.202 143 L CA -0.120 54.097 54.840 -1.039 0.000 1.119 143 L CB -0.455 40.726 42.059 -1.463 0.000 1.383 143 L HN -0.063 nan 8.230 nan 0.000 0.411 144 L N 4.142 125.195 121.223 -0.282 0.000 2.316 144 L HA 0.297 4.637 4.340 0.000 0.000 0.280 144 L C 1.373 178.185 176.870 -0.096 0.000 1.006 144 L CA -0.724 54.000 54.840 -0.194 0.000 0.836 144 L CB 1.725 43.685 42.059 -0.164 0.000 1.221 144 L HN 0.356 nan 8.230 nan 0.000 0.418 145 V N 0.517 120.351 119.914 -0.133 0.000 2.568 145 V HA -0.239 3.882 4.120 0.000 0.000 0.253 145 V C 1.482 177.324 176.094 -0.419 0.000 1.072 145 V CA 2.207 64.419 62.300 -0.147 0.000 1.084 145 V CB -1.033 30.703 31.823 -0.144 0.000 0.676 145 V HN 1.043 nan 8.190 nan 0.000 0.469 146 N N 1.174 119.484 118.700 -0.651 0.000 2.336 146 N HA 0.239 4.979 4.740 0.000 0.000 0.189 146 N C 1.054 176.384 175.510 -0.301 0.000 1.113 146 N CA 0.514 53.044 53.050 -0.866 0.000 0.858 146 N CB -0.169 37.837 38.487 -0.803 0.000 0.970 146 N HN 0.593 nan 8.380 nan 0.000 0.471 147 G N -0.596 108.105 108.800 -0.165 0.000 2.491 147 G HA2 0.326 4.286 3.960 0.000 0.000 0.238 147 G HA3 0.326 4.286 3.960 0.000 0.000 0.238 147 G C 0.913 175.816 174.900 0.005 0.000 1.277 147 G CA -0.340 44.729 45.100 -0.052 0.000 0.851 147 G HN 0.239 nan 8.290 nan 0.000 0.573 148 G N 0.374 109.189 108.800 0.024 0.000 2.464 148 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 148 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 148 G C 0.976 175.911 174.900 0.058 0.000 1.138 148 G CA 0.094 45.221 45.100 0.045 0.000 0.793 148 G HN 0.577 nan 8.290 nan 0.000 0.539 149 N N 0.656 119.394 118.700 0.062 0.000 3.194 149 N HA 0.146 4.886 4.740 0.000 0.000 0.271 149 N C 1.320 176.884 175.510 0.091 0.000 1.308 149 N CA -0.340 52.753 53.050 0.072 0.000 1.042 149 N CB 0.522 39.049 38.487 0.067 0.000 1.310 149 N HN 0.045 nan 8.380 nan 0.000 0.502 150 Q N -0.150 119.711 119.800 0.100 0.000 2.170 150 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 150 Q C 1.062 177.142 176.000 0.133 0.000 0.976 150 Q CA 1.295 57.178 55.803 0.134 0.000 0.858 150 Q CB -0.175 28.646 28.738 0.139 0.000 0.907 150 Q HN 0.482 nan 8.270 nan 0.000 0.433 151 T N 1.244 115.862 114.554 0.107 0.000 2.708 151 T HA -0.132 4.218 4.350 0.000 0.000 0.266 151 T C 1.856 176.618 174.700 0.104 0.000 1.037 151 T CA 1.584 63.745 62.100 0.102 0.000 1.146 151 T CB -0.205 68.713 68.868 0.084 0.000 0.865 151 T HN 0.427 nan 8.240 nan 0.000 0.435 152 A N 0.886 123.764 122.820 0.097 0.000 1.898 152 A HA 0.038 4.359 4.320 0.000 0.000 0.216 152 A C 2.289 179.902 177.584 0.049 0.000 1.181 152 A CA 1.033 53.127 52.037 0.095 0.000 0.620 152 A CB -0.741 18.320 19.000 0.102 0.000 0.819 152 A HN 0.511 nan 8.150 nan 0.000 0.442 153 I N -0.372 120.253 120.570 0.091 0.000 2.163 153 I HA -0.311 3.859 4.170 0.000 0.000 0.243 153 I C 2.472 178.661 176.117 0.119 0.000 1.085 153 I CA 1.797 63.179 61.300 0.136 0.000 1.347 153 I CB -0.268 37.802 38.000 0.117 0.000 1.044 153 I HN 0.285 nan 8.210 nan 0.000 0.408 154 K N 0.147 120.625 120.400 0.131 0.000 2.097 154 K HA -0.223 4.097 4.320 0.000 0.000 0.205 154 K C 2.072 178.775 176.600 0.172 0.000 1.050 154 K CA 1.375 57.774 56.287 0.187 0.000 0.938 154 K CB -0.105 32.528 32.500 0.221 0.000 0.718 154 K HN 0.141 nan 8.250 nan 0.000 0.442 155 E N 1.648 121.908 120.200 0.100 0.000 2.072 155 E HA -0.171 4.179 4.350 0.000 0.000 0.190 155 E C 1.822 178.385 176.600 -0.062 0.000 0.982 155 E CA 1.438 57.885 56.400 0.078 0.000 0.803 155 E CB 0.073 29.852 29.700 0.131 0.000 0.755 155 E HN 0.123 nan 8.360 nan 0.000 0.453 156 K N -0.996 119.179 120.400 -0.375 0.000 2.032 156 K HA -0.233 4.088 4.320 0.000 0.000 0.209 156 K C 2.205 178.584 176.600 -0.368 0.000 1.048 156 K CA 1.549 57.229 56.287 -1.011 0.000 0.927 156 K CB -0.474 31.149 32.500 -1.462 0.000 0.712 156 K HN 0.218 nan 8.250 nan 0.000 0.441 157 Y N 1.844 122.088 120.300 -0.094 0.000 2.128 157 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 157 Y C 2.277 178.259 175.900 0.137 0.000 1.154 157 Y CA 2.205 60.396 58.100 0.151 0.000 1.149 157 Y CB -0.212 38.332 38.460 0.139 0.000 0.976 157 Y HN 0.044 nan 8.280 nan 0.000 0.505 158 K N 0.184 120.673 120.400 0.148 0.000 2.020 158 K HA -0.228 4.093 4.320 0.000 0.000 0.212 158 K C 2.073 178.684 176.600 0.017 0.000 1.050 158 K CA 1.861 58.195 56.287 0.078 0.000 0.929 158 K CB -0.104 32.459 32.500 0.105 0.000 0.714 158 K HN 0.134 nan 8.250 nan 0.000 0.443 159 K N 0.553 120.951 120.400 -0.004 0.000 2.097 159 K HA -0.081 4.239 4.320 0.000 0.000 0.206 159 K C 2.187 178.745 176.600 -0.070 0.000 1.049 159 K CA 0.951 57.238 56.287 0.000 0.000 0.933 159 K CB -0.370 32.186 32.500 0.093 0.000 0.717 159 K HN 0.087 nan 8.250 nan 0.000 0.442 160 V N -0.408 119.406 119.914 -0.167 0.000 2.295 160 V HA -0.214 3.906 4.120 0.000 0.000 0.246 160 V C 2.019 177.887 176.094 -0.376 0.000 1.049 160 V CA 1.611 63.724 62.300 -0.312 0.000 1.024 160 V CB -0.521 31.074 31.823 -0.381 0.000 0.648 160 V HN 0.353 nan 8.190 nan 0.000 0.447 161 W N -0.030 121.091 121.300 -0.298 0.000 2.402 161 W HA -0.143 4.516 4.660 -0.000 0.000 0.286 161 W C 2.681 179.089 176.519 -0.184 0.000 1.221 161 W CA 1.132 58.316 57.345 -0.270 0.000 1.257 161 W CB -0.116 29.184 29.460 -0.267 0.000 1.120 161 W HN 0.256 nan 8.180 nan 0.000 0.551 162 Q N -0.029 119.817 119.800 0.077 0.000 2.061 162 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 162 Q C 2.120 178.131 176.000 0.017 0.000 0.984 162 Q CA 1.813 57.642 55.803 0.044 0.000 0.846 162 Q CB -0.429 28.318 28.738 0.016 0.000 0.902 162 Q HN 0.470 nan 8.270 nan 0.000 0.421 163 Q N 0.052 119.829 119.800 -0.039 0.000 2.079 163 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 163 Q C 2.111 178.071 176.000 -0.067 0.000 0.974 163 Q CA 1.056 56.824 55.803 -0.057 0.000 0.840 163 Q CB -0.038 28.651 28.738 -0.081 0.000 0.898 163 Q HN 0.402 nan 8.270 nan 0.000 0.430 164 I N 0.688 121.172 120.570 -0.142 0.000 2.179 164 I HA -0.273 3.897 4.170 0.000 0.000 0.242 164 I C 2.449 178.589 176.117 0.038 0.000 1.088 164 I CA 1.002 62.230 61.300 -0.120 0.000 1.357 164 I CB -0.431 37.276 38.000 -0.488 0.000 1.051 164 I HN 0.159 nan 8.210 nan 0.000 0.409 165 A N 0.385 123.244 122.820 0.065 0.000 1.877 165 A HA -0.213 4.107 4.320 0.000 0.000 0.216 165 A C 2.397 180.118 177.584 0.228 0.000 1.186 165 A CA 2.504 54.648 52.037 0.178 0.000 0.620 165 A CB -1.177 17.977 19.000 0.257 0.000 0.822 165 A HN 0.385 nan 8.150 nan 0.000 0.443 166 T N -0.299 114.323 114.554 0.114 0.000 2.720 166 T HA -0.166 4.185 4.350 0.000 0.000 0.268 166 T C 2.029 176.748 174.700 0.031 0.000 1.037 166 T CA 1.918 64.061 62.100 0.072 0.000 1.144 166 T CB -0.201 68.683 68.868 0.027 0.000 0.864 166 T HN 0.510 nan 8.240 nan 0.000 0.444 167 K N 0.644 121.015 120.400 -0.048 0.000 2.103 167 K HA -0.003 4.318 4.320 0.000 0.000 0.207 167 K C 0.878 177.253 176.600 -0.376 0.000 1.048 167 K CA 1.332 57.457 56.287 -0.270 0.000 0.930 167 K CB -0.342 31.885 32.500 -0.455 0.000 0.716 167 K HN 0.371 nan 8.250 nan 0.000 0.444 168 F N 0.034 120.030 119.950 0.076 0.000 2.647 168 F HA 0.200 4.726 4.527 -0.000 0.000 0.300 168 F C 1.580 177.562 175.800 0.302 0.000 1.106 168 F CA 0.052 58.116 58.000 0.107 0.000 1.313 168 F CB 0.114 39.116 39.000 0.004 0.000 1.007 168 F HN 0.024 nan 8.300 nan 0.000 0.536 169 S N -0.570 115.331 115.700 0.335 0.000 2.419 169 S HA -0.220 4.250 4.470 0.000 0.000 0.233 169 S C 1.776 176.512 174.600 0.227 0.000 1.016 169 S CA 1.606 59.966 58.200 0.268 0.000 0.974 169 S CB -0.393 62.906 63.200 0.165 0.000 0.786 169 S HN 0.396 nan 8.310 nan 0.000 0.492 170 N N -0.071 118.770 118.700 0.235 0.000 2.398 170 N HA 0.147 4.887 4.740 0.000 0.000 0.188 170 N C -0.746 174.823 175.510 0.099 0.000 1.122 170 N CA -0.197 52.926 53.050 0.121 0.000 0.866 170 N CB -0.237 38.267 38.487 0.028 0.000 0.970 170 N HN 0.421 nan 8.380 nan 0.000 0.462 171 Y N 1.284 121.609 120.300 0.043 0.000 2.411 171 Y HA 0.082 4.632 4.550 0.001 0.000 0.333 171 Y C 1.194 177.151 175.900 0.094 0.000 1.186 171 Y CA -0.776 57.315 58.100 -0.015 0.000 1.381 171 Y CB 0.125 38.495 38.460 -0.150 0.000 1.273 171 Y HN 0.187 nan 8.280 nan 0.000 0.546 172 N N 0.456 119.360 118.700 0.340 0.000 2.328 172 N HA -0.026 4.715 4.740 0.000 0.000 0.277 172 N C 0.139 175.786 175.510 0.229 0.000 1.286 172 N CA -0.110 53.085 53.050 0.241 0.000 0.949 172 N CB 0.246 38.844 38.487 0.184 0.000 1.136 172 N HN 0.470 nan 8.380 nan 0.000 0.550 173 D N -1.212 119.292 120.400 0.173 0.000 2.378 173 D HA -0.001 4.640 4.640 0.000 0.000 0.227 173 D C 1.260 177.692 176.300 0.220 0.000 1.012 173 D CA 0.418 54.551 54.000 0.223 0.000 0.905 173 D CB -0.105 40.872 40.800 0.295 0.000 0.895 173 D HN 0.452 nan 8.370 nan 0.000 0.532 174 R N -0.267 120.264 120.500 0.052 0.000 2.235 174 R HA 0.000 4.340 4.340 0.000 0.000 0.213 174 R C 0.401 176.791 176.300 0.149 0.000 1.059 174 R CA 0.066 56.031 56.100 -0.225 0.000 0.997 174 R CB 0.080 30.091 30.300 -0.481 0.000 0.884 174 R HN 0.083 nan 8.270 nan 0.000 0.462 175 L N 1.517 122.893 121.223 0.255 0.000 2.264 175 L HA 0.372 4.712 4.340 0.000 0.000 0.289 175 L C -0.664 176.247 176.870 0.069 0.000 1.044 175 L CA -0.200 54.742 54.840 0.170 0.000 0.807 175 L CB 0.997 43.106 42.059 0.083 0.000 1.192 175 L HN -0.100 nan 8.230 nan 0.000 0.425 176 I N 5.257 125.909 120.570 0.137 0.000 2.404 176 I HA 0.350 4.521 4.170 0.000 0.000 0.293 176 I C -0.863 175.416 176.117 0.269 0.000 0.992 176 I CA -0.531 60.861 61.300 0.153 0.000 1.149 176 I CB 1.254 39.398 38.000 0.239 0.000 1.315 176 I HN 0.356 nan 8.210 nan 0.000 0.446 177 F N 3.847 123.923 119.950 0.211 0.000 2.404 177 F HA 0.421 4.949 4.527 0.001 0.000 0.339 177 F C 0.435 176.386 175.800 0.253 0.000 1.105 177 F CA -1.260 56.893 58.000 0.254 0.000 1.087 177 F CB 0.944 40.061 39.000 0.196 0.000 1.143 177 F HN 0.410 nan 8.300 nan 0.000 0.491 178 E N 0.852 121.273 120.200 0.368 0.000 2.165 178 E HA 0.276 4.626 4.350 0.000 0.000 0.266 178 E C 0.513 177.036 176.600 -0.129 0.000 0.889 178 E CA -0.222 56.247 56.400 0.115 0.000 0.756 178 E CB 1.373 31.178 29.700 0.176 0.000 1.131 178 E HN 0.672 nan 8.360 nan 0.000 0.411 179 S N 4.927 120.205 115.700 -0.702 0.000 2.383 179 S HA -0.131 4.340 4.470 0.000 0.000 0.229 179 S C 0.998 175.570 174.600 -0.047 0.000 1.030 179 S CA 1.241 58.782 58.200 -1.097 0.000 1.002 179 S CB -0.446 62.112 63.200 -1.069 0.000 0.829 179 S HN 0.643 nan 8.310 nan 0.000 0.467 180 M N -2.013 117.565 119.600 -0.036 0.000 3.012 180 M HA 0.525 5.006 4.480 0.000 0.000 0.272 180 M C -0.404 175.838 176.300 -0.098 0.000 1.187 180 M CA -0.843 54.442 55.300 -0.025 0.000 0.813 180 M CB 1.046 33.594 32.600 -0.087 0.000 1.626 180 M HN -0.017 nan 8.290 nan 0.000 0.507 181 N N 0.207 118.773 118.700 -0.222 0.000 2.107 181 N HA 0.296 5.037 4.740 0.000 0.000 0.230 181 N C -0.941 174.341 175.510 -0.379 0.000 1.139 181 N CA 0.424 53.301 53.050 -0.288 0.000 1.110 181 N CB 0.805 38.964 38.487 -0.547 0.000 1.474 181 N HN 0.755 nan 8.380 nan 0.000 0.525 182 E N 0.280 120.166 120.200 -0.523 0.000 2.101 182 E HA 0.371 4.721 4.350 0.000 0.000 0.260 182 E C -1.319 174.963 176.600 -0.530 0.000 0.897 182 E CA -0.446 55.658 56.400 -0.492 0.000 0.744 182 E CB 1.996 31.505 29.700 -0.319 0.000 1.140 182 E HN 0.070 nan 8.360 nan 0.000 0.419 183 V N 5.693 125.327 119.914 -0.468 0.000 2.378 183 V HA 0.515 4.636 4.120 0.000 0.000 0.288 183 V C -0.603 175.132 176.094 -0.599 0.000 1.016 183 V CA -0.558 61.487 62.300 -0.423 0.000 0.840 183 V CB -0.073 31.553 31.823 -0.328 0.000 0.994 183 V HN 0.543 nan 8.190 nan 0.000 0.431 184 F N 2.805 122.190 119.950 -0.942 0.000 3.169 184 F HA 0.585 5.112 4.527 0.001 0.000 0.325 184 F C 0.053 175.406 175.800 -0.744 0.000 1.175 184 F CA -1.450 55.689 58.000 -1.436 0.000 0.887 184 F CB 0.932 38.931 39.000 -1.668 0.000 1.457 184 F HN 0.393 nan 8.300 nan 0.000 0.496 185 D N -1.208 118.733 120.400 -0.766 0.000 2.369 185 D HA 0.390 5.031 4.640 0.000 0.000 0.211 185 D C 1.488 177.312 176.300 -0.793 0.000 1.077 185 D CA 0.551 54.212 54.000 -0.566 0.000 0.842 185 D CB 0.464 41.196 40.800 -0.114 0.000 0.947 185 D HN 1.540 nan 8.370 nan 0.000 0.509 186 G N 0.413 108.167 108.800 -1.743 0.000 2.232 186 G HA2 -0.278 3.682 3.960 0.000 0.000 0.226 186 G HA3 -0.278 3.682 3.960 0.000 0.000 0.226 186 G C 0.059 174.571 174.900 -0.646 0.000 0.996 186 G CA -0.031 44.293 45.100 -1.294 0.000 0.626 186 G HN 0.595 nan 8.290 nan 0.000 0.509 187 N N -0.112 118.381 118.700 -0.346 0.000 2.438 187 N HA 0.524 5.264 4.740 0.000 0.000 0.282 187 N C 0.538 176.139 175.510 0.152 0.000 1.037 187 N CA -0.735 52.327 53.050 0.020 0.000 0.942 187 N CB 0.705 39.240 38.487 0.081 0.000 1.136 187 N HN 0.154 nan 8.380 nan 0.000 0.481 188 Y N 1.031 121.505 120.300 0.290 0.000 2.490 188 Y HA 0.295 4.845 4.550 0.000 0.000 0.281 188 Y C 1.694 177.759 175.900 0.276 0.000 1.174 188 Y CA 0.066 58.342 58.100 0.294 0.000 1.295 188 Y CB 0.221 38.778 38.460 0.161 0.000 1.062 188 Y HN 0.568 nan 8.280 nan 0.000 0.522 189 G N -0.319 108.652 108.800 0.284 0.000 2.510 189 G HA2 0.069 4.029 3.960 0.000 0.000 0.280 189 G HA3 0.069 4.029 3.960 0.000 0.000 0.280 189 G C -0.469 174.397 174.900 -0.057 0.000 1.386 189 G CA -0.788 44.422 45.100 0.183 0.000 1.047 189 G HN 0.027 nan 8.290 nan 0.000 0.527 190 N N 1.348 119.971 118.700 -0.129 0.000 2.458 190 N HA 0.220 4.961 4.740 0.000 0.000 0.258 190 N C -2.292 172.862 175.510 -0.594 0.000 1.219 190 N CA -0.731 52.057 53.050 -0.435 0.000 0.902 190 N CB 0.603 39.056 38.487 -0.057 0.000 1.076 190 N HN 0.126 nan 8.380 nan 0.000 0.455 191 P HA 0.008 nan 4.420 nan 0.000 0.271 191 P C -0.019 176.862 177.300 -0.698 0.000 1.216 191 P CA -0.264 62.037 63.100 -1.332 0.000 0.771 191 P CB 0.408 30.856 31.700 -2.087 0.000 0.864 192 N N 2.018 120.376 118.700 -0.569 0.000 2.440 192 N HA -0.053 4.687 4.740 0.000 0.000 0.265 192 N C 1.180 176.504 175.510 -0.311 0.000 1.239 192 N CA 0.429 53.242 53.050 -0.395 0.000 0.909 192 N CB 0.619 38.798 38.487 -0.513 0.000 1.066 192 N HN 0.323 nan 8.380 nan 0.000 0.474 193 S N 3.683 119.264 115.700 -0.198 0.000 2.382 193 S HA -0.153 4.317 4.470 0.000 0.000 0.228 193 S C 1.914 176.493 174.600 -0.034 0.000 1.027 193 S CA 0.939 59.092 58.200 -0.078 0.000 0.991 193 S CB -0.369 62.786 63.200 -0.075 0.000 0.823 193 S HN 0.641 nan 8.310 nan 0.000 0.469 194 A N 0.945 123.699 122.820 -0.109 0.000 1.898 194 A HA 0.037 4.357 4.320 0.000 0.000 0.216 194 A C 2.076 179.738 177.584 0.129 0.000 1.181 194 A CA 1.304 53.321 52.037 -0.035 0.000 0.620 194 A CB -1.026 17.914 19.000 -0.100 0.000 0.819 194 A HN 0.563 nan 8.150 nan 0.000 0.442 195 Y N -2.051 118.285 120.300 0.061 0.000 2.242 195 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 195 Y C 2.270 178.311 175.900 0.235 0.000 1.137 195 Y CA 0.498 58.685 58.100 0.145 0.000 1.181 195 Y CB -1.265 37.357 38.460 0.270 0.000 0.989 195 Y HN 0.457 nan 8.280 nan 0.000 0.527 196 Y N 0.899 121.328 120.300 0.216 0.000 2.224 196 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 196 Y C 2.503 178.444 175.900 0.068 0.000 1.146 196 Y CA 1.616 59.819 58.100 0.172 0.000 1.182 196 Y CB -0.813 37.643 38.460 -0.006 0.000 0.983 196 Y HN 0.079 nan 8.280 nan 0.000 0.524 197 T N 0.378 115.052 114.554 0.201 0.000 2.746 197 T HA -0.181 4.169 4.350 0.000 0.000 0.267 197 T C 1.732 176.420 174.700 -0.021 0.000 1.039 197 T CA 1.500 63.636 62.100 0.061 0.000 1.142 197 T CB -0.230 68.656 68.868 0.029 0.000 0.866 197 T HN 0.336 nan 8.240 nan 0.000 0.444 198 N N 1.318 119.985 118.700 -0.054 0.000 2.084 198 N HA -0.027 4.714 4.740 0.000 0.000 0.190 198 N C 1.851 176.881 175.510 -0.799 0.000 1.030 198 N CA 0.739 53.578 53.050 -0.352 0.000 0.849 198 N CB -0.730 37.602 38.487 -0.257 0.000 1.012 198 N HN 0.326 nan 8.380 nan 0.000 0.423 199 L N 1.345 122.316 121.223 -0.421 0.000 2.012 199 L HA -0.195 4.146 4.340 0.000 0.000 0.210 199 L C 1.683 178.474 176.870 -0.132 0.000 1.073 199 L CA 1.490 56.151 54.840 -0.299 0.000 0.748 199 L CB -0.287 41.826 42.059 0.090 0.000 0.891 199 L HN 0.124 nan 8.230 nan 0.000 0.431 200 N N 0.312 119.015 118.700 0.004 0.000 2.166 200 N HA -0.174 4.566 4.740 0.000 0.000 0.186 200 N C 1.799 177.293 175.510 -0.026 0.000 1.019 200 N CA 1.502 54.544 53.050 -0.013 0.000 0.856 200 N CB -0.420 38.029 38.487 -0.063 0.000 0.993 200 N HN 0.526 nan 8.380 nan 0.000 0.426 201 A N 0.785 123.555 122.820 -0.083 0.000 1.902 201 A HA -0.152 4.169 4.320 0.000 0.000 0.217 201 A C 1.783 179.450 177.584 0.138 0.000 1.181 201 A CA 1.033 53.070 52.037 0.000 0.000 0.623 201 A CB -0.798 18.188 19.000 -0.023 0.000 0.818 201 A HN 0.219 nan 8.150 nan 0.000 0.443 202 Y N 0.681 120.996 120.300 0.025 0.000 2.145 202 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 202 Y C 2.427 178.453 175.900 0.209 0.000 1.145 202 Y CA 0.848 58.933 58.100 -0.025 0.000 1.148 202 Y CB -1.164 37.059 38.460 -0.395 0.000 0.981 202 Y HN 0.298 nan 8.280 nan 0.000 0.507 203 N N 0.170 119.038 118.700 0.280 0.000 2.104 203 N HA -0.188 4.553 4.740 0.000 0.000 0.190 203 N C 1.915 177.613 175.510 0.314 0.000 1.024 203 N CA 1.406 54.634 53.050 0.296 0.000 0.853 203 N CB -0.434 38.164 38.487 0.186 0.000 1.008 203 N HN 0.373 nan 8.380 nan 0.000 0.424 204 Q N 0.904 120.830 119.800 0.210 0.000 2.046 204 Q HA 0.082 4.422 4.340 0.000 0.000 0.200 204 Q C 2.034 178.145 176.000 0.185 0.000 0.975 204 Q CA 1.068 56.968 55.803 0.162 0.000 0.836 204 Q CB -0.309 28.494 28.738 0.107 0.000 0.896 204 Q HN 0.386 nan 8.270 nan 0.000 0.428 205 I N -0.045 120.679 120.570 0.256 0.000 2.163 205 I HA -0.255 3.915 4.170 0.000 0.000 0.243 205 I C 2.019 178.269 176.117 0.222 0.000 1.085 205 I CA 1.287 62.742 61.300 0.257 0.000 1.347 205 I CB -0.443 37.787 38.000 0.384 0.000 1.044 205 I HN 0.257 nan 8.210 nan 0.000 0.408 206 F N 1.426 121.470 119.950 0.157 0.000 2.069 206 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 206 F C 2.349 178.058 175.800 -0.152 0.000 1.113 206 F CA 1.891 59.811 58.000 -0.132 0.000 1.214 206 F CB -0.740 38.166 39.000 -0.156 0.000 0.978 206 F HN -0.215 nan 8.300 nan 0.000 0.474 207 V N 1.059 120.820 119.914 -0.254 0.000 2.255 207 V HA -0.328 3.793 4.120 0.000 0.000 0.247 207 V C 2.199 178.147 176.094 -0.244 0.000 1.051 207 V CA 2.406 64.485 62.300 -0.368 0.000 1.018 207 V CB -0.802 30.987 31.823 -0.057 0.000 0.641 207 V HN 0.352 nan 8.190 nan 0.000 0.445 208 D N -0.462 119.881 120.400 -0.096 0.000 2.144 208 D HA -0.110 4.530 4.640 0.000 0.000 0.200 208 D C 2.272 178.439 176.300 -0.221 0.000 0.978 208 D CA 1.666 55.602 54.000 -0.106 0.000 0.833 208 D CB -0.380 40.377 40.800 -0.073 0.000 0.961 208 D HN 0.407 nan 8.370 nan 0.000 0.470 209 T N 0.632 115.083 114.554 -0.173 0.000 2.737 209 T HA -0.083 4.267 4.350 0.000 0.000 0.265 209 T C 2.286 176.901 174.700 -0.142 0.000 1.038 209 T CA 0.692 62.709 62.100 -0.140 0.000 1.144 209 T CB -0.313 68.521 68.868 -0.056 0.000 0.866 209 T HN -0.036 nan 8.240 nan 0.000 0.434 210 V N 1.794 121.567 119.914 -0.236 0.000 2.332 210 V HA -0.167 3.953 4.120 0.000 0.000 0.248 210 V C 2.734 178.771 176.094 -0.095 0.000 1.055 210 V CA 1.498 63.697 62.300 -0.168 0.000 1.038 210 V CB -0.501 31.099 31.823 -0.371 0.000 0.651 210 V HN 0.292 nan 8.190 nan 0.000 0.450 211 R N 0.199 120.620 120.500 -0.132 0.000 2.120 211 R HA -0.124 4.217 4.340 0.000 0.000 0.234 211 R C 2.029 178.311 176.300 -0.030 0.000 1.123 211 R CA 1.156 57.221 56.100 -0.058 0.000 0.975 211 R CB -0.648 29.652 30.300 -0.000 0.000 0.866 211 R HN 0.640 nan 8.270 nan 0.000 0.446 212 Q N -0.117 119.635 119.800 -0.081 0.000 2.444 212 Q HA 0.003 4.343 4.340 0.000 0.000 0.206 212 Q C 0.895 176.877 176.000 -0.031 0.000 0.948 212 Q CA 1.050 56.807 55.803 -0.076 0.000 0.946 212 Q CB 0.356 28.981 28.738 -0.188 0.000 1.027 212 Q HN 0.401 nan 8.270 nan 0.000 0.513 213 T N -3.547 111.004 114.554 -0.004 0.000 3.086 213 T HA 0.442 4.792 4.350 0.000 0.000 0.250 213 T C 0.852 175.579 174.700 0.045 0.000 1.074 213 T CA 0.130 62.246 62.100 0.026 0.000 0.988 213 T CB 0.580 69.483 68.868 0.059 0.000 0.988 213 T HN 0.339 nan 8.240 nan 0.000 0.530 214 G N -0.061 108.763 108.800 0.040 0.000 2.549 214 G HA2 0.374 4.334 3.960 0.000 0.000 0.404 214 G HA3 0.374 4.334 3.960 0.000 0.000 0.404 214 G C 0.440 175.373 174.900 0.055 0.000 1.292 214 G CA -0.319 44.807 45.100 0.042 0.000 0.935 214 G HN 1.415 nan 8.290 nan 0.000 0.512 215 G N 0.166 108.996 108.800 0.051 0.000 2.660 215 G HA2 -0.286 3.674 3.960 0.000 0.000 0.338 215 G HA3 -0.286 3.674 3.960 0.000 0.000 0.338 215 G C 1.104 176.032 174.900 0.046 0.000 1.336 215 G CA 1.532 46.666 45.100 0.055 0.000 0.990 215 G HN 2.185 nan 8.290 nan 0.000 0.537 216 N N 1.388 120.124 118.700 0.059 0.000 2.398 216 N HA 0.042 4.783 4.740 0.000 0.000 0.188 216 N C 1.733 177.244 175.510 0.002 0.000 1.122 216 N CA 0.985 54.054 53.050 0.033 0.000 0.866 216 N CB -0.202 38.317 38.487 0.052 0.000 0.970 216 N HN 0.410 nan 8.380 nan 0.000 0.462 217 N N 0.738 119.456 118.700 0.029 0.000 2.381 217 N HA -0.127 4.613 4.740 0.000 0.000 0.182 217 N C 0.954 176.438 175.510 -0.043 0.000 1.025 217 N CA 0.646 53.699 53.050 0.004 0.000 0.888 217 N CB -0.398 38.160 38.487 0.118 0.000 0.965 217 N HN 0.558 nan 8.380 nan 0.000 0.438 218 N N 0.369 119.052 118.700 -0.028 0.000 2.515 218 N HA 0.007 4.747 4.740 0.000 0.000 0.185 218 N C 0.888 176.351 175.510 -0.079 0.000 1.109 218 N CA 0.820 53.845 53.050 -0.040 0.000 0.903 218 N CB -0.016 38.465 38.487 -0.010 0.000 0.969 218 N HN 0.108 nan 8.380 nan 0.000 0.450 219 A N 0.185 122.947 122.820 -0.096 0.000 2.287 219 A HA 0.145 4.465 4.320 0.000 0.000 0.214 219 A C 1.013 178.471 177.584 -0.210 0.000 1.228 219 A CA -0.425 51.528 52.037 -0.140 0.000 0.939 219 A CB 0.016 18.961 19.000 -0.092 0.000 0.992 219 A HN 0.411 nan 8.150 nan 0.000 0.502 220 R N -1.251 119.142 120.500 -0.177 0.000 2.707 220 R HA 0.245 4.585 4.340 0.000 0.000 0.270 220 R C -1.051 175.131 176.300 -0.198 0.000 1.083 220 R CA -0.432 55.571 56.100 -0.162 0.000 1.182 220 R CB 0.225 30.415 30.300 -0.183 0.000 1.084 220 R HN 0.266 nan 8.270 nan 0.000 0.528 221 W N 1.364 122.644 121.300 -0.033 0.000 2.216 221 W HA 0.306 4.965 4.660 -0.000 0.000 0.326 221 W C -0.366 176.157 176.519 0.007 0.000 1.319 221 W CA -0.356 56.996 57.345 0.013 0.000 1.213 221 W CB 0.553 30.052 29.460 0.064 0.000 1.171 221 W HN 0.267 nan 8.180 nan 0.000 0.557 222 L N 4.989 126.392 121.223 0.300 0.000 2.385 222 L HA 0.478 4.818 4.340 0.000 0.000 0.273 222 L C -0.800 176.289 176.870 0.365 0.000 0.990 222 L CA -1.306 53.723 54.840 0.315 0.000 0.821 222 L CB 1.299 43.475 42.059 0.197 0.000 1.279 222 L HN 0.193 nan 8.230 nan 0.000 0.412 223 L N 5.333 126.754 121.223 0.329 0.000 2.296 223 L HA 0.733 5.074 4.340 0.000 0.000 0.286 223 L C -0.491 176.455 176.870 0.127 0.000 1.023 223 L CA -0.374 54.592 54.840 0.210 0.000 0.812 223 L CB 1.762 43.922 42.059 0.168 0.000 1.223 223 L HN 0.387 nan 8.230 nan 0.000 0.421 224 V N 4.170 124.143 119.914 0.099 0.000 2.789 224 V HA 0.861 4.982 4.120 0.000 0.000 0.311 224 V C -2.817 173.285 176.094 0.014 0.000 1.073 224 V CA -1.528 60.809 62.300 0.062 0.000 0.921 224 V CB 1.700 33.618 31.823 0.159 0.000 1.009 224 V HN 0.762 nan 8.190 nan 0.000 0.426 225 P HA 0.591 nan 4.420 nan 0.000 0.285 225 P C 0.007 177.335 177.300 0.047 0.000 1.285 225 P CA -0.148 62.901 63.100 -0.083 0.000 0.854 225 P CB 2.348 33.953 31.700 -0.159 0.000 1.180 226 G N -0.635 108.094 108.800 -0.120 0.000 2.641 226 G HA2 0.163 4.124 3.960 0.000 0.000 0.239 226 G HA3 0.163 4.124 3.960 0.000 0.000 0.239 226 G C -0.923 174.034 174.900 0.095 0.000 1.402 226 G CA -0.841 44.332 45.100 0.122 0.000 1.046 226 G HN 0.563 nan 8.290 nan 0.000 0.565 227 W N 1.259 122.487 121.300 -0.120 0.000 2.489 227 W HA 0.022 4.682 4.660 0.000 0.000 0.327 227 W C 0.602 176.968 176.519 -0.255 0.000 1.436 227 W CA 0.332 57.458 57.345 -0.365 0.000 1.315 227 W CB -0.097 28.963 29.460 -0.666 0.000 1.373 227 W HN 0.682 nan 8.180 nan 0.000 0.557 228 N N 3.818 122.146 118.700 -0.621 0.000 2.693 228 N HA -0.309 4.432 4.740 0.000 0.000 0.249 228 N C 0.836 176.098 175.510 -0.413 0.000 1.119 228 N CA 2.406 55.025 53.050 -0.717 0.000 0.717 228 N CB -1.376 36.473 38.487 -1.063 0.000 1.071 228 N HN 0.697 nan 8.380 nan 0.000 0.555 229 T N -4.830 109.520 114.554 -0.341 0.000 3.978 229 T HA -0.360 3.990 4.350 0.000 0.000 0.339 229 T C -0.188 174.432 174.700 -0.133 0.000 0.764 229 T CA 1.113 63.013 62.100 -0.333 0.000 1.874 229 T CB -2.037 66.390 68.868 -0.736 0.000 1.901 229 T HN 0.699 nan 8.240 nan 0.000 0.814 230 N N 0.330 119.006 118.700 -0.039 0.000 2.419 230 N HA 0.331 5.071 4.740 0.000 0.000 0.264 230 N C 1.427 176.969 175.510 0.053 0.000 1.031 230 N CA -0.422 52.654 53.050 0.044 0.000 0.951 230 N CB 0.749 39.307 38.487 0.119 0.000 1.101 230 N HN 0.393 nan 8.380 nan 0.000 0.488 231 I N 2.446 123.063 120.570 0.079 0.000 2.127 231 I HA -0.311 3.859 4.170 0.000 0.000 0.241 231 I C 1.363 177.520 176.117 0.066 0.000 1.075 231 I CA 1.218 62.570 61.300 0.086 0.000 1.334 231 I CB -0.051 38.035 38.000 0.144 0.000 1.040 231 I HN 0.522 nan 8.210 nan 0.000 0.405 232 D N 0.058 120.451 120.400 -0.010 0.000 2.123 232 D HA -0.197 4.443 4.640 0.000 0.000 0.196 232 D C 1.973 178.292 176.300 0.031 0.000 0.992 232 D CA 1.539 55.515 54.000 -0.040 0.000 0.833 232 D CB -0.285 40.383 40.800 -0.219 0.000 0.954 232 D HN 0.351 nan 8.370 nan 0.000 0.455 233 Y N 0.456 120.758 120.300 0.004 0.000 2.561 233 Y HA 0.043 4.593 4.550 0.000 0.000 0.291 233 Y C 2.339 178.390 175.900 0.252 0.000 1.141 233 Y CA 0.518 58.582 58.100 -0.059 0.000 1.303 233 Y CB -0.436 37.939 38.460 -0.141 0.000 1.015 233 Y HN -0.066 nan 8.280 nan 0.000 0.547 234 T N -1.790 112.938 114.554 0.290 0.000 2.983 234 T HA 0.002 4.353 4.350 0.000 0.000 0.250 234 T C 2.054 176.885 174.700 0.218 0.000 1.037 234 T CA 0.874 63.054 62.100 0.134 0.000 1.142 234 T CB -0.364 68.436 68.868 -0.113 0.000 0.876 234 T HN 0.050 nan 8.240 nan 0.000 0.455 235 V N 1.219 121.259 119.914 0.210 0.000 2.649 235 V HA 0.200 4.320 4.120 0.000 0.000 0.248 235 V C 1.800 177.964 176.094 0.116 0.000 1.054 235 V CA 1.003 63.361 62.300 0.097 0.000 1.073 235 V CB -0.880 30.968 31.823 0.041 0.000 0.699 235 V HN 0.500 nan 8.190 nan 0.000 0.463 236 G N -0.376 108.583 108.800 0.264 0.000 2.563 236 G HA2 0.096 4.057 3.960 0.000 0.000 0.283 236 G HA3 0.096 4.057 3.960 0.000 0.000 0.283 236 G C -0.072 174.898 174.900 0.116 0.000 1.309 236 G CA -0.376 44.861 45.100 0.228 0.000 1.022 236 G HN 0.310 nan 8.290 nan 0.000 0.501 237 N N -0.471 118.107 118.700 -0.205 0.000 3.298 237 N HA 0.189 4.929 4.740 0.000 0.000 0.292 237 N C -0.502 174.783 175.510 -0.374 0.000 1.271 237 N CA -0.309 52.602 53.050 -0.233 0.000 1.184 237 N CB -0.261 38.093 38.487 -0.222 0.000 1.452 237 N HN 0.458 nan 8.380 nan 0.000 0.534 238 Y N -1.089 119.221 120.300 0.018 0.000 2.500 238 Y HA 0.362 4.912 4.550 0.000 0.000 0.246 238 Y C 1.764 177.586 175.900 -0.129 0.000 1.146 238 Y CA 0.118 58.224 58.100 0.009 0.000 1.230 238 Y CB 0.987 39.539 38.460 0.153 0.000 1.214 238 Y HN 0.379 nan 8.280 nan 0.000 0.526 239 G N -0.420 108.268 108.800 -0.187 0.000 2.318 239 G HA2 -0.245 3.715 3.960 0.000 0.000 0.172 239 G HA3 -0.245 3.715 3.960 0.000 0.000 0.172 239 G C -0.052 174.382 174.900 -0.777 0.000 1.002 239 G CA -0.638 44.189 45.100 -0.455 0.000 0.697 239 G HN 0.102 nan 8.290 nan 0.000 0.483 240 F N 3.786 123.168 119.950 -0.947 0.000 2.572 240 F HA 0.500 5.027 4.527 0.000 0.000 0.370 240 F C 0.952 176.622 175.800 -0.217 0.000 1.103 240 F CA 1.000 58.669 58.000 -0.551 0.000 1.286 240 F CB 0.938 39.888 39.000 -0.082 0.000 1.105 240 F HN 0.299 nan 8.300 nan 0.000 0.583 241 T N 5.108 119.131 114.554 -0.885 0.000 2.893 241 T HA 0.610 4.960 4.350 0.000 0.000 0.291 241 T C -0.634 173.516 174.700 -0.917 0.000 1.028 241 T CA -1.059 60.648 62.100 -0.655 0.000 0.995 241 T CB 1.309 69.976 68.868 -0.335 0.000 1.051 241 T HN 0.610 nan 8.240 nan 0.000 0.470 242 L N 3.629 124.568 121.223 -0.474 0.000 2.331 242 L HA 0.415 4.755 4.340 0.000 0.000 0.278 242 L C -1.626 175.151 176.870 -0.154 0.000 1.106 242 L CA -1.889 52.771 54.840 -0.301 0.000 0.824 242 L CB 0.518 42.504 42.059 -0.122 0.000 1.142 242 L HN 0.564 nan 8.230 nan 0.000 0.443 243 P HA 0.111 nan 4.420 nan 0.000 0.272 243 P C -0.397 176.931 177.300 0.048 0.000 1.223 243 P CA -0.479 62.622 63.100 0.001 0.000 0.784 243 P CB 0.558 32.294 31.700 0.061 0.000 0.923 244 T N -1.970 112.610 114.554 0.043 0.000 2.788 244 T HA 0.229 4.579 4.350 0.000 0.000 0.287 244 T C 0.008 174.743 174.700 0.058 0.000 1.007 244 T CA -0.348 61.780 62.100 0.047 0.000 1.005 244 T CB 0.497 69.381 68.868 0.027 0.000 1.012 244 T HN 0.351 nan 8.240 nan 0.000 0.530 245 D N -0.648 119.773 120.400 0.035 0.000 2.997 245 D HA 0.244 4.885 4.640 0.000 0.000 0.362 245 D C 0.304 176.597 176.300 -0.011 0.000 1.298 245 D CA -0.502 53.516 54.000 0.030 0.000 0.756 245 D CB -0.621 40.188 40.800 0.016 0.000 1.216 245 D HN 0.640 nan 8.370 nan 0.000 0.496 246 N N -0.818 117.850 118.700 -0.055 0.000 2.494 246 N HA -0.060 4.680 4.740 0.000 0.000 0.182 246 N C 0.510 175.826 175.510 -0.323 0.000 1.076 246 N CA 0.593 53.518 53.050 -0.208 0.000 0.908 246 N CB 0.281 38.588 38.487 -0.300 0.000 0.967 246 N HN 0.269 nan 8.380 nan 0.000 0.449 247 Y N 1.163 121.442 120.300 -0.034 0.000 2.466 247 Y HA 0.143 4.693 4.550 0.000 0.000 0.272 247 Y C 0.853 176.723 175.900 -0.051 0.000 1.169 247 Y CA -0.491 57.586 58.100 -0.037 0.000 1.285 247 Y CB -0.095 38.344 38.460 -0.036 0.000 1.078 247 Y HN 0.026 nan 8.280 nan 0.000 0.523 248 R N 0.035 120.556 120.500 0.036 0.000 2.774 248 R HA 0.202 4.542 4.340 0.000 0.000 0.269 248 R C 0.587 176.870 176.300 -0.028 0.000 1.068 248 R CA -0.233 55.858 56.100 -0.016 0.000 1.180 248 R CB 0.383 30.645 30.300 -0.063 0.000 1.077 248 R HN 0.048 nan 8.270 nan 0.000 0.513 249 S N 0.290 115.963 115.700 -0.044 0.000 2.558 249 S HA -0.067 4.403 4.470 0.000 0.000 0.293 249 S C 1.149 175.720 174.600 -0.048 0.000 1.292 249 S CA 0.002 58.178 58.200 -0.041 0.000 1.063 249 S CB 0.393 63.562 63.200 -0.052 0.000 0.831 249 S HN 0.716 nan 8.310 nan 0.000 0.499 250 S N 4.121 119.799 115.700 -0.036 0.000 2.555 250 S HA 0.019 4.489 4.470 0.000 0.000 0.230 250 S C 1.708 176.285 174.600 -0.038 0.000 0.978 250 S CA 0.440 58.617 58.200 -0.038 0.000 0.934 250 S CB -0.383 62.799 63.200 -0.030 0.000 0.766 250 S HN 0.902 nan 8.310 nan 0.000 0.533 251 A N 1.243 124.040 122.820 -0.039 0.000 2.119 251 A HA 0.341 4.661 4.320 0.000 0.000 0.216 251 A C 0.892 178.446 177.584 -0.050 0.000 1.152 251 A CA 0.075 52.091 52.037 -0.036 0.000 0.708 251 A CB -0.556 18.427 19.000 -0.029 0.000 0.805 251 A HN 0.600 nan 8.150 nan 0.000 0.460 252 I N 1.592 122.119 120.570 -0.072 0.000 2.471 252 I HA 0.143 4.313 4.170 0.000 0.000 0.286 252 I C -2.233 173.840 176.117 -0.073 0.000 1.079 252 I CA -1.885 59.358 61.300 -0.095 0.000 1.398 252 I CB 0.800 38.715 38.000 -0.141 0.000 1.403 252 I HN 0.034 nan 8.210 nan 0.000 0.530 253 P HA 0.040 nan 4.420 nan 0.000 0.265 253 P C 0.581 177.848 177.300 -0.054 0.000 1.193 253 P CA 0.139 63.212 63.100 -0.046 0.000 0.765 253 P CB 0.729 32.409 31.700 -0.033 0.000 0.823 254 S N 1.302 116.975 115.700 -0.045 0.000 2.392 254 S HA -0.147 4.323 4.470 0.000 0.000 0.232 254 S C 1.643 176.215 174.600 -0.046 0.000 1.041 254 S CA 1.766 59.939 58.200 -0.045 0.000 1.026 254 S CB -0.459 62.720 63.200 -0.035 0.000 0.845 254 S HN 0.486 nan 8.310 nan 0.000 0.465 255 S N 0.622 116.298 115.700 -0.041 0.000 2.603 255 S HA 0.171 4.641 4.470 0.000 0.000 0.220 255 S C 0.550 175.118 174.600 -0.054 0.000 0.967 255 S CA 0.194 58.371 58.200 -0.038 0.000 0.920 255 S CB 0.148 63.333 63.200 -0.024 0.000 0.773 255 S HN 0.523 nan 8.310 nan 0.000 0.529 256 Q N 0.834 120.594 119.800 -0.067 0.000 2.297 256 Q HA 0.415 4.756 4.340 0.000 0.000 0.268 256 Q C -0.671 175.247 176.000 -0.137 0.000 1.045 256 Q CA -0.913 54.840 55.803 -0.082 0.000 0.861 256 Q CB 1.024 29.726 28.738 -0.059 0.000 1.344 256 Q HN -0.033 nan 8.270 nan 0.000 0.452 257 K N 1.348 121.648 120.400 -0.165 0.000 2.118 257 K HA 0.445 4.765 4.320 0.000 0.000 0.254 257 K C -0.063 176.345 176.600 -0.321 0.000 0.961 257 K CA -0.684 55.477 56.287 -0.209 0.000 0.876 257 K CB 1.179 33.474 32.500 -0.342 0.000 1.077 257 K HN 0.401 nan 8.250 nan 0.000 0.440 258 R N 1.443 121.729 120.500 -0.358 0.000 2.748 258 R HA 0.348 4.688 4.340 0.000 0.000 0.395 258 R C -0.376 175.854 176.300 -0.115 0.000 1.128 258 R CA -0.333 55.320 56.100 -0.744 0.000 1.042 258 R CB 0.158 30.005 30.300 -0.754 0.000 1.392 258 R HN 0.426 nan 8.270 nan 0.000 0.582 259 I N 1.413 122.120 120.570 0.229 0.000 2.465 259 I HA 0.460 4.631 4.170 0.000 0.000 0.291 259 I C 0.230 176.690 176.117 0.571 0.000 1.014 259 I CA -0.752 60.793 61.300 0.409 0.000 1.093 259 I CB 1.857 40.114 38.000 0.429 0.000 1.267 259 I HN -0.079 nan 8.210 nan 0.000 0.431 260 M N 5.658 125.516 119.600 0.430 0.000 2.664 260 M HA 0.604 5.085 4.480 0.000 0.000 0.314 260 M C -0.821 175.550 176.300 0.118 0.000 1.200 260 M CA -0.885 54.580 55.300 0.274 0.000 0.916 260 M CB 2.793 35.493 32.600 0.168 0.000 1.717 260 M HN 0.177 nan 8.290 nan 0.000 0.470 261 I N 0.961 121.515 120.570 -0.027 0.000 2.404 261 I HA 0.349 4.519 4.170 0.000 0.000 0.293 261 I C -0.082 175.932 176.117 -0.173 0.000 0.992 261 I CA -0.367 60.799 61.300 -0.224 0.000 1.149 261 I CB 1.465 39.071 38.000 -0.657 0.000 1.315 261 I HN 0.656 nan 8.210 nan 0.000 0.446 262 S N 4.898 120.505 115.700 -0.156 0.000 2.508 262 S HA 0.876 5.346 4.470 0.000 0.000 0.284 262 S C -0.403 174.099 174.600 -0.164 0.000 1.192 262 S CA -0.249 57.888 58.200 -0.105 0.000 1.070 262 S CB 1.066 64.222 63.200 -0.074 0.000 1.004 262 S HN 0.834 nan 8.310 nan 0.000 0.493 263 A N 3.748 126.518 122.820 -0.084 0.000 2.556 263 A HA 0.716 5.036 4.320 0.000 0.000 0.294 263 A C -1.320 176.353 177.584 0.149 0.000 1.091 263 A CA -0.747 51.249 52.037 -0.068 0.000 0.704 263 A CB 1.027 20.001 19.000 -0.043 0.000 1.300 263 A HN 0.988 nan 8.150 nan 0.000 0.406 264 H N -0.991 118.111 119.070 0.054 0.000 2.621 264 H HA 0.600 5.156 4.556 0.000 0.000 0.360 264 H C -1.960 173.490 175.328 0.204 0.000 1.163 264 H CA -0.409 55.692 56.048 0.088 0.000 1.194 264 H CB 2.251 32.065 29.762 0.085 0.000 1.649 264 H HN 0.636 nan 8.280 nan 0.000 0.532 265 Y N 1.969 122.322 120.300 0.089 0.000 2.332 265 Y HA 0.189 4.739 4.550 0.001 0.000 0.325 265 Y C -1.633 174.299 175.900 0.054 0.000 1.054 265 Y CA -0.660 57.549 58.100 0.183 0.000 1.119 265 Y CB 0.643 39.289 38.460 0.310 0.000 1.168 265 Y HN 0.638 nan 8.280 nan 0.000 0.439 266 Y N 2.141 122.477 120.300 0.060 0.000 2.712 266 Y HA 0.363 4.913 4.550 0.001 0.000 0.250 266 Y C 0.272 176.246 175.900 0.123 0.000 1.101 266 Y CA -0.472 57.777 58.100 0.247 0.000 1.118 266 Y CB 0.818 39.560 38.460 0.469 0.000 1.203 266 Y HN 0.337 nan 8.280 nan 0.000 0.587 267 S N 3.466 119.051 115.700 -0.192 0.000 2.541 267 S HA 0.419 4.889 4.470 0.000 0.000 0.283 267 S C -2.594 172.020 174.600 0.023 0.000 1.196 267 S CA -1.341 56.820 58.200 -0.064 0.000 1.062 267 S CB 0.997 64.182 63.200 -0.026 0.000 1.009 267 S HN 0.027 nan 8.310 nan 0.000 0.502 268 P HA 0.047 nan 4.420 nan 0.000 0.280 268 P C 0.565 177.883 177.300 0.030 0.000 1.244 268 P CA -0.592 62.293 63.100 -0.358 0.000 0.784 268 P CB 0.614 31.731 31.700 -0.972 0.000 0.913 269 W N 4.447 125.751 121.300 0.007 0.000 2.350 269 W HA -0.189 4.471 4.660 -0.000 0.000 0.289 269 W C 1.030 177.531 176.519 -0.031 0.000 1.215 269 W CA 2.098 59.447 57.345 0.006 0.000 1.236 269 W CB -0.192 29.280 29.460 0.021 0.000 1.130 269 W HN 0.421 nan 8.180 nan 0.000 0.541 270 D N -0.104 120.332 120.400 0.060 0.000 2.149 270 D HA -0.300 4.340 4.640 0.000 0.000 0.198 270 D C 1.838 178.044 176.300 -0.157 0.000 0.990 270 D CA 1.528 55.493 54.000 -0.058 0.000 0.839 270 D CB -1.542 39.294 40.800 0.061 0.000 0.948 270 D HN 0.232 nan 8.370 nan 0.000 0.460 271 F N 1.391 121.190 119.950 -0.253 0.000 2.118 271 F HA 0.272 4.799 4.527 -0.000 0.000 0.293 271 F C 2.431 178.005 175.800 -0.378 0.000 1.102 271 F CA 1.586 59.422 58.000 -0.274 0.000 1.247 271 F CB -0.469 38.397 39.000 -0.223 0.000 1.017 271 F HN 0.035 nan 8.300 nan 0.000 0.475 272 A N -0.683 121.760 122.820 -0.628 0.000 1.975 272 A HA 0.268 4.588 4.320 0.000 0.000 0.215 272 A C 2.142 179.264 177.584 -0.770 0.000 1.170 272 A CA 1.328 52.935 52.037 -0.716 0.000 0.656 272 A CB -1.174 17.693 19.000 -0.222 0.000 0.821 272 A HN 0.538 nan 8.150 nan 0.000 0.449 273 G N -1.363 106.679 108.800 -1.264 0.000 2.797 273 G HA2 0.215 4.175 3.960 0.000 0.000 0.209 273 G HA3 0.215 4.175 3.960 0.000 0.000 0.209 273 G C 0.251 174.201 174.900 -1.584 0.000 1.080 273 G CA 0.270 44.241 45.100 -1.881 0.000 0.897 273 G HN 0.447 nan 8.290 nan 0.000 0.641 274 E N 1.401 120.772 120.200 -1.381 0.000 2.324 274 E HA 0.126 4.476 4.350 0.000 0.000 0.271 274 E C -0.382 175.914 176.600 -0.507 0.000 1.028 274 E CA -0.082 55.919 56.400 -0.664 0.000 0.890 274 E CB 0.372 29.838 29.700 -0.391 0.000 1.004 274 E HN 0.265 nan 8.360 nan 0.000 0.431 275 E N 4.559 124.491 120.200 -0.447 0.000 2.261 275 E HA 0.065 4.415 4.350 0.000 0.000 0.308 275 E C -0.847 175.510 176.600 -0.406 0.000 1.400 275 E CA -0.203 55.783 56.400 -0.690 0.000 1.542 275 E CB -0.307 28.876 29.700 -0.863 0.000 1.369 275 E HN 0.431 nan 8.360 nan 0.000 0.493 276 N N -2.439 116.050 118.700 -0.353 0.000 3.106 276 N HA 0.180 4.921 4.740 0.000 0.000 0.253 276 N C 0.245 175.215 175.510 -0.899 0.000 1.506 276 N CA -0.903 51.864 53.050 -0.471 0.000 0.876 276 N CB 0.421 38.743 38.487 -0.275 0.000 1.452 276 N HN -0.030 nan 8.380 nan 0.000 0.542 277 G N -1.073 107.008 108.800 -1.199 0.000 3.371 277 G HA2 0.027 3.987 3.960 0.000 0.000 0.248 277 G HA3 0.027 3.987 3.960 0.000 0.000 0.248 277 G C 0.138 174.827 174.900 -0.352 0.000 1.161 277 G CA -0.269 44.263 45.100 -0.947 0.000 0.796 277 G HN 0.506 nan 8.290 nan 0.000 0.539 278 N N 0.859 119.394 118.700 -0.275 0.000 2.069 278 N HA -0.059 4.681 4.740 0.000 0.000 0.191 278 N C 0.511 175.965 175.510 -0.093 0.000 1.031 278 N CA 0.931 53.897 53.050 -0.140 0.000 0.852 278 N CB 0.224 38.648 38.487 -0.105 0.000 1.018 278 N HN 0.180 nan 8.380 nan 0.000 0.423 279 I N 0.468 120.982 120.570 -0.093 0.000 2.447 279 I HA 0.148 4.318 4.170 0.000 0.000 0.287 279 I C 0.482 176.628 176.117 0.049 0.000 1.023 279 I CA -0.038 61.254 61.300 -0.014 0.000 1.083 279 I CB 1.463 39.472 38.000 0.015 0.000 1.245 279 I HN -0.004 nan 8.210 nan 0.000 0.434 280 T N 1.455 116.074 114.554 0.109 0.000 3.058 280 T HA 0.372 4.722 4.350 0.000 0.000 0.278 280 T C 0.346 175.247 174.700 0.336 0.000 0.974 280 T CA -0.193 62.029 62.100 0.203 0.000 0.893 280 T CB 0.554 69.502 68.868 0.134 0.000 1.138 280 T HN 0.561 nan 8.240 nan 0.000 0.529 281 Q N -0.288 119.568 119.800 0.094 0.000 2.456 281 Q HA 0.666 5.007 4.340 0.000 0.000 0.283 281 Q C -2.141 173.523 176.000 -0.559 0.000 1.084 281 Q CA -1.061 54.489 55.803 -0.421 0.000 0.801 281 Q CB 2.621 30.830 28.738 -0.882 0.000 1.434 281 Q HN 0.432 nan 8.270 nan 0.000 0.419 282 W N -0.130 120.657 121.300 -0.855 0.000 3.372 282 W HA 0.509 5.170 4.660 0.000 0.000 0.315 282 W C -0.448 175.884 176.519 -0.311 0.000 1.223 282 W CA 0.666 57.557 57.345 -0.757 0.000 1.202 282 W CB 1.509 30.157 29.460 -1.352 0.000 1.367 282 W HN 0.946 nan 8.180 nan 0.000 0.531 283 G N 1.397 109.487 108.800 -1.183 0.000 2.796 283 G HA2 0.166 4.126 3.960 0.000 0.000 0.571 283 G HA3 0.166 4.126 3.960 0.000 0.000 0.571 283 G C 0.605 175.233 174.900 -0.455 0.000 1.370 283 G CA -0.162 44.309 45.100 -1.048 0.000 0.856 283 G HN 1.687 nan 8.290 nan 0.000 0.538 284 A N -1.093 121.540 122.820 -0.312 0.000 2.019 284 A HA 0.168 4.488 4.320 0.000 0.000 0.219 284 A C 2.583 180.118 177.584 -0.080 0.000 1.164 284 A CA 3.230 55.163 52.037 -0.174 0.000 0.644 284 A CB -0.803 18.127 19.000 -0.117 0.000 0.805 284 A HN 2.439 nan 8.150 nan 0.000 0.449 285 T N -2.521 112.036 114.554 0.005 0.000 3.148 285 T HA 0.156 4.506 4.350 0.000 0.000 0.253 285 T C 0.921 175.735 174.700 0.191 0.000 1.134 285 T CA 0.626 62.793 62.100 0.111 0.000 1.051 285 T CB -0.640 68.327 68.868 0.165 0.000 0.959 285 T HN 0.344 nan 8.240 nan 0.000 0.525 286 S N 2.074 117.764 115.700 -0.018 0.000 2.573 286 S HA 0.083 4.553 4.470 0.000 0.000 0.297 286 S C 1.439 175.977 174.600 -0.103 0.000 1.280 286 S CA 0.445 58.473 58.200 -0.286 0.000 1.061 286 S CB 0.463 63.403 63.200 -0.433 0.000 0.812 286 S HN 0.673 nan 8.310 nan 0.000 0.500 287 T N 1.067 115.582 114.554 -0.066 0.000 3.054 287 T HA 0.273 4.623 4.350 0.000 0.000 0.255 287 T C 0.209 174.888 174.700 -0.035 0.000 1.035 287 T CA -0.376 61.721 62.100 -0.004 0.000 0.941 287 T CB -0.200 68.709 68.868 0.069 0.000 1.026 287 T HN 0.513 nan 8.240 nan 0.000 0.533 288 N N 1.587 120.239 118.700 -0.080 0.000 2.549 288 N HA 0.336 5.076 4.740 0.000 0.000 0.290 288 N C -2.530 172.925 175.510 -0.092 0.000 1.122 288 N CA -2.138 50.873 53.050 -0.065 0.000 0.885 288 N CB 2.568 41.031 38.487 -0.040 0.000 1.455 288 N HN -0.151 nan 8.380 nan 0.000 0.521 289 P HA -0.029 nan 4.420 nan 0.000 0.223 289 P C 0.834 178.093 177.300 -0.069 0.000 1.151 289 P CA 0.623 63.674 63.100 -0.083 0.000 0.787 289 P CB 0.320 31.983 31.700 -0.061 0.000 0.788 290 A N 0.127 122.916 122.820 -0.051 0.000 2.121 290 A HA -0.076 4.245 4.320 0.000 0.000 0.218 290 A C 1.890 179.447 177.584 -0.045 0.000 1.154 290 A CA 1.226 53.240 52.037 -0.039 0.000 0.679 290 A CB -0.580 18.405 19.000 -0.026 0.000 0.795 290 A HN 0.019 nan 8.150 nan 0.000 0.458 291 K N -0.414 119.948 120.400 -0.064 0.000 2.373 291 K HA 0.204 4.524 4.320 0.000 0.000 0.202 291 K C 0.078 176.619 176.600 -0.098 0.000 1.025 291 K CA 0.180 56.428 56.287 -0.066 0.000 1.115 291 K CB 0.393 32.857 32.500 -0.059 0.000 0.858 291 K HN 0.493 nan 8.250 nan 0.000 0.525 292 K N 0.849 121.175 120.400 -0.123 0.000 2.259 292 K HA 0.317 4.637 4.320 0.000 0.000 0.252 292 K C -0.401 176.123 176.600 -0.127 0.000 0.936 292 K CA -0.328 55.854 56.287 -0.175 0.000 0.810 292 K CB 1.462 33.824 32.500 -0.231 0.000 1.143 292 K HN -0.172 nan 8.250 nan 0.000 0.427 293 S N 0.704 116.316 115.700 -0.147 0.000 2.587 293 S HA -0.030 4.440 4.470 0.000 0.000 0.260 293 S C 1.097 175.635 174.600 -0.103 0.000 1.353 293 S CA -0.142 57.980 58.200 -0.130 0.000 0.995 293 S CB 0.888 63.920 63.200 -0.280 0.000 0.912 293 S HN 0.783 nan 8.310 nan 0.000 0.568 294 T N -1.916 112.649 114.554 0.019 0.000 3.086 294 T HA 0.210 4.561 4.350 0.000 0.000 0.250 294 T C 0.139 174.942 174.700 0.172 0.000 1.074 294 T CA -0.446 61.704 62.100 0.083 0.000 0.988 294 T CB -0.361 68.584 68.868 0.129 0.000 0.988 294 T HN 0.747 nan 8.240 nan 0.000 0.530 295 W N -1.213 120.053 121.300 -0.057 0.000 2.961 295 W HA 0.491 5.151 4.660 0.001 0.000 0.368 295 W C 0.490 176.971 176.519 -0.063 0.000 1.213 295 W CA -1.109 56.192 57.345 -0.073 0.000 1.173 295 W CB 0.470 29.868 29.460 -0.104 0.000 1.487 295 W HN 0.525 nan 8.180 nan 0.000 0.585 296 G N 1.187 109.869 108.800 -0.197 0.000 2.147 296 G HA2 -0.224 3.737 3.960 0.000 0.000 0.244 296 G HA3 -0.224 3.737 3.960 0.000 0.000 0.244 296 G C 0.112 175.099 174.900 0.145 0.000 1.005 296 G CA 0.492 45.341 45.100 -0.419 0.000 0.713 296 G HN 0.494 nan 8.290 nan 0.000 0.515 297 Q N -0.565 119.287 119.800 0.087 0.000 2.394 297 Q HA 0.430 4.770 4.340 0.000 0.000 0.166 297 Q C 1.662 177.751 176.000 0.147 0.000 1.037 297 Q CA -0.009 55.736 55.803 -0.097 0.000 1.023 297 Q CB -0.007 28.528 28.738 -0.338 0.000 2.067 297 Q HN 0.303 nan 8.270 nan 0.000 0.502 298 E N 1.194 121.350 120.200 -0.074 0.000 2.118 298 E HA -0.205 4.146 4.350 0.000 0.000 0.195 298 E C 1.323 177.989 176.600 0.109 0.000 0.992 298 E CA 1.621 58.066 56.400 0.076 0.000 0.804 298 E CB -0.124 29.552 29.700 -0.040 0.000 0.741 298 E HN 0.542 nan 8.360 nan 0.000 0.458 299 D N -0.243 120.214 120.400 0.094 0.000 2.144 299 D HA -0.238 4.403 4.640 0.000 0.000 0.199 299 D C 1.884 178.292 176.300 0.180 0.000 0.984 299 D CA 0.991 55.060 54.000 0.115 0.000 0.834 299 D CB -0.839 40.020 40.800 0.099 0.000 0.955 299 D HN 0.326 nan 8.370 nan 0.000 0.465 300 Y N 0.740 121.123 120.300 0.139 0.000 2.200 300 Y HA -0.063 4.487 4.550 0.001 0.000 0.290 300 Y C 2.256 178.266 175.900 0.184 0.000 1.137 300 Y CA 1.083 59.306 58.100 0.204 0.000 1.163 300 Y CB -0.411 38.227 38.460 0.297 0.000 0.988 300 Y HN 0.017 nan 8.280 nan 0.000 0.518 301 L N 0.923 122.268 121.223 0.203 0.000 2.012 301 L HA -0.181 4.159 4.340 0.000 0.000 0.210 301 L C 2.287 179.003 176.870 -0.257 0.000 1.073 301 L CA 2.525 57.294 54.840 -0.119 0.000 0.748 301 L CB -1.144 40.872 42.059 -0.071 0.000 0.891 301 L HN 0.362 nan 8.230 nan 0.000 0.431 302 E N -0.113 120.045 120.200 -0.070 0.000 2.038 302 E HA -0.233 4.118 4.350 0.000 0.000 0.195 302 E C 2.216 178.802 176.600 -0.024 0.000 1.000 302 E CA 2.143 58.546 56.400 0.005 0.000 0.803 302 E CB -0.559 29.178 29.700 0.061 0.000 0.750 302 E HN 0.713 nan 8.360 nan 0.000 0.448 303 S N -0.253 115.418 115.700 -0.047 0.000 2.383 303 S HA -0.165 4.306 4.470 0.000 0.000 0.227 303 S C 1.984 176.520 174.600 -0.107 0.000 1.026 303 S CA 0.871 59.033 58.200 -0.064 0.000 0.981 303 S CB -0.381 62.802 63.200 -0.028 0.000 0.818 303 S HN 0.213 nan 8.310 nan 0.000 0.472 304 Q N 0.442 120.137 119.800 -0.174 0.000 2.020 304 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 304 Q C 1.969 178.032 176.000 0.105 0.000 0.982 304 Q CA 1.328 57.090 55.803 -0.069 0.000 0.838 304 Q CB -0.557 28.138 28.738 -0.071 0.000 0.899 304 Q HN 0.607 nan 8.270 nan 0.000 0.423 305 F N 1.162 120.971 119.950 -0.235 0.000 2.206 305 F HA -0.061 4.465 4.527 -0.000 0.000 0.298 305 F C 2.372 177.910 175.800 -0.438 0.000 1.090 305 F CA 0.710 58.568 58.000 -0.238 0.000 1.323 305 F CB -0.570 38.340 39.000 -0.151 0.000 1.028 305 F HN 0.079 nan 8.300 nan 0.000 0.492 306 K N 0.540 120.667 120.400 -0.455 0.000 2.152 306 K HA -0.179 4.142 4.320 0.000 0.000 0.206 306 K C 2.311 178.748 176.600 -0.272 0.000 1.048 306 K CA 1.576 57.396 56.287 -0.779 0.000 0.933 306 K CB -0.121 32.083 32.500 -0.493 0.000 0.721 306 K HN 0.301 nan 8.250 nan 0.000 0.447 307 S N 0.119 115.737 115.700 -0.136 0.000 2.402 307 S HA -0.135 4.335 4.470 0.000 0.000 0.229 307 S C 1.980 176.543 174.600 -0.062 0.000 1.021 307 S CA 0.904 59.061 58.200 -0.072 0.000 0.974 307 S CB -0.162 63.017 63.200 -0.035 0.000 0.800 307 S HN 0.205 nan 8.310 nan 0.000 0.484 308 M N 0.251 119.837 119.600 -0.022 0.000 2.200 308 M HA 0.057 4.537 4.480 0.000 0.000 0.265 308 M C 2.121 178.468 176.300 0.078 0.000 1.066 308 M CA 1.324 56.665 55.300 0.069 0.000 1.127 308 M CB -1.343 31.274 32.600 0.028 0.000 1.379 308 M HN 0.534 nan 8.290 nan 0.000 0.420 309 Y N 1.941 122.182 120.300 -0.099 0.000 2.114 309 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 309 Y C 1.934 177.819 175.900 -0.024 0.000 1.143 309 Y CA 1.975 60.055 58.100 -0.034 0.000 1.135 309 Y CB -0.309 38.100 38.460 -0.084 0.000 0.980 309 Y HN 0.242 nan 8.280 nan 0.000 0.499 310 D N -0.034 120.343 120.400 -0.038 0.000 2.144 310 D HA -0.145 4.495 4.640 0.000 0.000 0.199 310 D C 2.019 178.193 176.300 -0.211 0.000 0.984 310 D CA 1.463 55.399 54.000 -0.107 0.000 0.834 310 D CB -0.173 40.613 40.800 -0.022 0.000 0.955 310 D HN 0.230 nan 8.370 nan 0.000 0.465 311 K N -0.845 119.377 120.400 -0.297 0.000 2.076 311 K HA 0.014 4.335 4.320 0.000 0.000 0.204 311 K C 1.412 177.654 176.600 -0.597 0.000 1.051 311 K CA 0.929 56.881 56.287 -0.559 0.000 0.949 311 K CB 0.019 31.958 32.500 -0.934 0.000 0.726 311 K HN 0.047 nan 8.250 nan 0.000 0.443 312 F N -1.628 118.309 119.950 -0.022 0.000 2.537 312 F HA 0.163 4.690 4.527 0.000 0.000 0.275 312 F C 1.920 177.765 175.800 0.075 0.000 0.947 312 F CA -0.046 57.991 58.000 0.062 0.000 1.238 312 F CB -0.536 38.480 39.000 0.025 0.000 1.071 312 F HN -0.307 nan 8.300 nan 0.000 0.749 313 V N 0.619 120.601 119.914 0.114 0.000 2.332 313 V HA -0.285 3.835 4.120 0.000 0.000 0.248 313 V C 2.527 178.543 176.094 -0.130 0.000 1.055 313 V CA 2.541 64.838 62.300 -0.004 0.000 1.038 313 V CB -1.547 30.250 31.823 -0.045 0.000 0.651 313 V HN 0.579 nan 8.190 nan 0.000 0.450 314 T N -2.287 112.072 114.554 -0.325 0.000 2.977 314 T HA -0.187 4.163 4.350 0.000 0.000 0.271 314 T C 1.525 176.185 174.700 -0.066 0.000 1.105 314 T CA 0.980 62.931 62.100 -0.248 0.000 1.116 314 T CB -0.226 68.475 68.868 -0.278 0.000 0.878 314 T HN 0.430 nan 8.240 nan 0.000 0.509 315 Q N 0.634 120.452 119.800 0.030 0.000 2.319 315 Q HA 0.345 4.685 4.340 0.000 0.000 0.202 315 Q C 1.661 177.666 176.000 0.008 0.000 0.896 315 Q CA 0.628 56.487 55.803 0.093 0.000 0.942 315 Q CB 0.392 29.285 28.738 0.257 0.000 1.083 315 Q HN 0.790 nan 8.270 nan 0.000 0.510 316 G N 0.347 109.145 108.800 -0.003 0.000 2.159 316 G HA2 -0.257 3.703 3.960 0.000 0.000 0.227 316 G HA3 -0.257 3.703 3.960 0.000 0.000 0.227 316 G C -0.502 174.330 174.900 -0.114 0.000 0.986 316 G CA -0.429 44.621 45.100 -0.082 0.000 0.651 316 G HN 0.284 nan 8.290 nan 0.000 0.523 317 Y N 1.057 121.449 120.300 0.154 0.000 2.367 317 Y HA 0.502 5.053 4.550 0.001 0.000 0.342 317 Y C -1.880 174.088 175.900 0.114 0.000 0.979 317 Y CA -2.449 55.758 58.100 0.178 0.000 1.161 317 Y CB 1.362 39.935 38.460 0.189 0.000 1.155 317 Y HN -0.022 nan 8.280 nan 0.000 0.503 318 P HA 0.013 nan 4.420 nan 0.000 0.267 318 P C -0.779 176.557 177.300 0.060 0.000 1.200 318 P CA -0.014 63.112 63.100 0.044 0.000 0.772 318 P CB 0.782 32.386 31.700 -0.160 0.000 0.855 319 V N 3.604 123.528 119.914 0.018 0.000 2.459 319 V HA 0.299 4.420 4.120 0.000 0.000 0.295 319 V C -0.037 176.024 176.094 -0.054 0.000 1.029 319 V CA -0.574 61.711 62.300 -0.026 0.000 0.874 319 V CB 2.145 33.955 31.823 -0.021 0.000 0.985 319 V HN 0.189 nan 8.190 nan 0.000 0.438 320 V N 5.750 125.635 119.914 -0.048 0.000 2.378 320 V HA 0.405 4.525 4.120 0.000 0.000 0.288 320 V C -0.041 176.051 176.094 -0.005 0.000 1.016 320 V CA -0.527 61.763 62.300 -0.017 0.000 0.840 320 V CB 1.686 33.524 31.823 0.024 0.000 0.994 320 V HN 0.608 nan 8.190 nan 0.000 0.431 321 I N 4.920 125.478 120.570 -0.021 0.000 2.278 321 I HA 0.160 4.331 4.170 0.000 0.000 0.300 321 I C 1.659 177.875 176.117 0.164 0.000 1.174 321 I CA 0.430 61.743 61.300 0.022 0.000 1.347 321 I CB 0.148 38.082 38.000 -0.109 0.000 1.473 321 I HN 0.750 nan 8.210 nan 0.000 0.595 322 G N 5.450 114.381 108.800 0.219 0.000 2.509 322 G HA2 -0.066 3.894 3.960 0.000 0.000 0.218 322 G HA3 -0.066 3.894 3.960 0.000 0.000 0.218 322 G C 0.545 175.447 174.900 0.003 0.000 1.124 322 G CA 0.188 45.395 45.100 0.178 0.000 0.776 322 G HN 0.582 nan 8.290 nan 0.000 0.547 323 E N -1.145 118.974 120.200 -0.135 0.000 2.321 323 E HA 0.524 4.874 4.350 0.000 0.000 0.278 323 E C -1.469 175.015 176.600 -0.193 0.000 0.902 323 E CA -0.868 55.370 56.400 -0.270 0.000 0.758 323 E CB 2.361 31.681 29.700 -0.632 0.000 1.213 323 E HN 0.191 nan 8.360 nan 0.000 0.426 324 F N -0.314 119.433 119.950 -0.338 0.000 2.713 324 F HA 0.887 5.414 4.527 -0.001 0.000 0.311 324 F C -0.335 175.371 175.800 -0.157 0.000 1.141 324 F CA -0.435 57.354 58.000 -0.353 0.000 0.939 324 F CB 1.620 40.622 39.000 0.002 0.000 1.325 324 F HN 0.653 nan 8.300 nan 0.000 0.453 325 G N 0.482 109.402 108.800 0.202 0.000 2.356 325 G HA2 0.571 4.531 3.960 0.000 0.000 0.300 325 G HA3 0.571 4.531 3.960 0.000 0.000 0.300 325 G C -1.922 173.414 174.900 0.726 0.000 1.331 325 G CA -0.408 44.938 45.100 0.410 0.000 0.905 325 G HN 1.783 nan 8.290 nan 0.000 0.587 326 S N -1.074 114.946 115.700 0.533 0.000 2.541 326 S HA 0.752 5.222 4.470 0.000 0.000 0.280 326 S C -0.047 174.358 174.600 -0.324 0.000 1.112 326 S CA -0.435 57.758 58.200 -0.013 0.000 0.925 326 S CB 1.545 64.528 63.200 -0.360 0.000 1.067 326 S HN 1.797 nan 8.310 nan 0.000 0.479 327 I N -0.561 119.588 120.570 -0.701 0.000 2.720 327 I HA 0.460 4.630 4.170 0.000 0.000 0.287 327 I C -0.127 175.752 176.117 -0.397 0.000 1.090 327 I CA -0.420 60.413 61.300 -0.778 0.000 1.384 327 I CB 0.463 38.013 38.000 -0.749 0.000 1.420 327 I HN 0.587 nan 8.210 nan 0.000 0.575 328 D N 4.541 124.773 120.400 -0.280 0.000 2.346 328 D HA 0.089 4.730 4.640 0.000 0.000 0.260 328 D C -0.129 176.115 176.300 -0.093 0.000 1.252 328 D CA 0.158 54.062 54.000 -0.160 0.000 0.895 328 D CB 0.699 41.396 40.800 -0.172 0.000 1.097 328 D HN 0.589 nan 8.370 nan 0.000 0.489 329 K N 1.956 122.343 120.400 -0.023 0.000 2.514 329 K HA 0.044 4.364 4.320 0.000 0.000 0.207 329 K C 1.457 178.109 176.600 0.087 0.000 1.035 329 K CA -0.025 56.347 56.287 0.141 0.000 1.113 329 K CB 0.529 33.142 32.500 0.189 0.000 0.846 329 K HN 0.412 nan 8.250 nan 0.000 0.491 330 T N -1.890 112.652 114.554 -0.019 0.000 2.977 330 T HA -0.150 4.201 4.350 0.000 0.000 0.271 330 T C 1.948 176.595 174.700 -0.089 0.000 1.105 330 T CA 1.485 63.569 62.100 -0.027 0.000 1.116 330 T CB -0.223 68.618 68.868 -0.046 0.000 0.878 330 T HN 0.149 nan 8.240 nan 0.000 0.509 331 S N -0.126 115.438 115.700 -0.226 0.000 2.481 331 S HA 0.022 4.492 4.470 0.000 0.000 0.231 331 S C 1.411 175.795 174.600 -0.361 0.000 0.996 331 S CA 0.027 58.013 58.200 -0.357 0.000 0.942 331 S CB -0.636 62.226 63.200 -0.563 0.000 0.768 331 S HN 0.660 nan 8.310 nan 0.000 0.520 332 Y N 0.948 121.232 120.300 -0.028 0.000 2.559 332 Y HA 0.431 4.981 4.550 0.000 0.000 0.279 332 Y C 0.525 176.429 175.900 0.008 0.000 1.117 332 Y CA -0.345 57.750 58.100 -0.008 0.000 1.263 332 Y CB 0.281 38.739 38.460 -0.003 0.000 1.230 332 Y HN 0.278 nan 8.280 nan 0.000 0.528 333 D N -0.592 119.911 120.400 0.172 0.000 2.602 333 D HA 0.129 4.769 4.640 0.000 0.000 0.245 333 D C 0.502 176.863 176.300 0.102 0.000 1.325 333 D CA 0.010 54.089 54.000 0.132 0.000 0.952 333 D CB 1.448 42.343 40.800 0.159 0.000 1.317 333 D HN 0.063 nan 8.370 nan 0.000 0.577 334 S N 1.570 117.312 115.700 0.070 0.000 2.500 334 S HA -0.147 4.323 4.470 0.000 0.000 0.239 334 S C 1.452 176.087 174.600 0.058 0.000 0.989 334 S CA 1.048 59.275 58.200 0.045 0.000 0.951 334 S CB -0.282 62.934 63.200 0.026 0.000 0.759 334 S HN 0.355 nan 8.310 nan 0.000 0.523 335 S N 0.938 116.702 115.700 0.107 0.000 2.575 335 S HA 0.137 4.608 4.470 0.000 0.000 0.215 335 S C 1.501 176.193 174.600 0.154 0.000 0.966 335 S CA 0.020 58.292 58.200 0.120 0.000 0.911 335 S CB -0.745 62.575 63.200 0.200 0.000 0.780 335 S HN 0.645 nan 8.310 nan 0.000 0.514 336 N N 2.559 121.374 118.700 0.192 0.000 2.149 336 N HA -0.188 4.553 4.740 0.000 0.000 0.188 336 N C 1.038 176.653 175.510 0.176 0.000 1.019 336 N CA 1.356 54.570 53.050 0.273 0.000 0.857 336 N CB -0.360 38.241 38.487 0.191 0.000 0.997 336 N HN 0.377 nan 8.380 nan 0.000 0.426 337 N N 0.702 119.436 118.700 0.056 0.000 2.381 337 N HA -0.079 4.661 4.740 0.000 0.000 0.182 337 N C 1.790 177.273 175.510 -0.046 0.000 1.025 337 N CA 0.411 53.475 53.050 0.023 0.000 0.888 337 N CB -0.235 38.250 38.487 -0.004 0.000 0.965 337 N HN 0.119 nan 8.380 nan 0.000 0.438 338 V N 0.603 120.393 119.914 -0.208 0.000 2.332 338 V HA -0.248 3.872 4.120 0.000 0.000 0.248 338 V C 1.603 177.435 176.094 -0.437 0.000 1.055 338 V CA 1.546 63.597 62.300 -0.415 0.000 1.038 338 V CB -0.715 30.667 31.823 -0.736 0.000 0.651 338 V HN 0.249 nan 8.190 nan 0.000 0.450 339 Y N 0.084 120.507 120.300 0.205 0.000 2.365 339 Y HA 0.033 4.584 4.550 0.001 0.000 0.293 339 Y C 2.586 178.742 175.900 0.427 0.000 1.119 339 Y CA 0.458 58.730 58.100 0.288 0.000 1.203 339 Y CB -0.579 38.032 38.460 0.253 0.000 1.026 339 Y HN 0.094 nan 8.280 nan 0.000 0.549 340 R N 0.210 120.977 120.500 0.445 0.000 2.081 340 R HA -0.140 4.201 4.340 0.000 0.000 0.235 340 R C 2.463 178.966 176.300 0.339 0.000 1.131 340 R CA 1.210 57.553 56.100 0.404 0.000 0.960 340 R CB -0.710 29.728 30.300 0.231 0.000 0.856 340 R HN 0.359 nan 8.270 nan 0.000 0.436 341 A N 1.537 124.480 122.820 0.205 0.000 1.877 341 A HA -0.101 4.220 4.320 0.000 0.000 0.216 341 A C 2.444 180.148 177.584 0.200 0.000 1.186 341 A CA 1.689 53.820 52.037 0.156 0.000 0.620 341 A CB -0.684 18.354 19.000 0.063 0.000 0.822 341 A HN 0.381 nan 8.150 nan 0.000 0.443 342 A N -1.580 121.378 122.820 0.229 0.000 1.908 342 A HA -0.154 4.166 4.320 0.000 0.000 0.218 342 A C 2.174 179.972 177.584 0.357 0.000 1.181 342 A CA 1.828 54.044 52.037 0.299 0.000 0.627 342 A CB -0.851 18.373 19.000 0.374 0.000 0.818 342 A HN 0.732 nan 8.150 nan 0.000 0.445 343 Y N 0.516 120.925 120.300 0.182 0.000 2.145 343 Y HA -0.063 4.487 4.550 0.001 0.000 0.286 343 Y C 2.683 178.589 175.900 0.009 0.000 1.145 343 Y CA 1.199 59.180 58.100 -0.198 0.000 1.148 343 Y CB -0.604 37.780 38.460 -0.126 0.000 0.981 343 Y HN 0.304 nan 8.280 nan 0.000 0.507 344 A N 0.225 123.213 122.820 0.280 0.000 1.902 344 A HA -0.215 4.105 4.320 0.000 0.000 0.217 344 A C 2.305 179.983 177.584 0.156 0.000 1.181 344 A CA 1.928 54.175 52.037 0.350 0.000 0.623 344 A CB -0.772 18.492 19.000 0.440 0.000 0.818 344 A HN 0.515 nan 8.150 nan 0.000 0.443 345 K N -0.310 120.161 120.400 0.119 0.000 2.057 345 K HA -0.087 4.233 4.320 0.000 0.000 0.207 345 K C 2.146 178.745 176.600 -0.000 0.000 1.049 345 K CA 1.286 57.612 56.287 0.064 0.000 0.931 345 K CB -0.343 32.204 32.500 0.079 0.000 0.714 345 K HN 0.354 nan 8.250 nan 0.000 0.440 346 A N 0.539 123.357 122.820 -0.003 0.000 1.877 346 A HA -0.103 4.217 4.320 0.000 0.000 0.216 346 A C 2.238 179.693 177.584 -0.215 0.000 1.186 346 A CA 1.657 53.678 52.037 -0.027 0.000 0.620 346 A CB -0.640 18.459 19.000 0.164 0.000 0.822 346 A HN 0.178 nan 8.150 nan 0.000 0.443 347 V N -0.261 119.406 119.914 -0.412 0.000 2.358 347 V HA -0.216 3.905 4.120 0.000 0.000 0.246 347 V C 2.746 178.597 176.094 -0.405 0.000 1.047 347 V CA 2.446 64.392 62.300 -0.591 0.000 1.035 347 V CB -1.267 30.044 31.823 -0.854 0.000 0.658 347 V HN 0.607 nan 8.190 nan 0.000 0.452 348 T N 0.545 114.899 114.554 -0.334 0.000 2.708 348 T HA -0.167 4.183 4.350 0.000 0.000 0.266 348 T C 2.062 176.720 174.700 -0.071 0.000 1.037 348 T CA 1.693 63.697 62.100 -0.159 0.000 1.146 348 T CB -0.452 68.413 68.868 -0.004 0.000 0.865 348 T HN 0.565 nan 8.240 nan 0.000 0.435 349 A N 1.273 124.053 122.820 -0.067 0.000 1.933 349 A HA -0.078 4.242 4.320 0.000 0.000 0.218 349 A C 2.202 179.758 177.584 -0.047 0.000 1.175 349 A CA 1.836 53.845 52.037 -0.048 0.000 0.628 349 A CB -0.435 18.541 19.000 -0.040 0.000 0.814 349 A HN 0.337 nan 8.150 nan 0.000 0.444 350 K N 0.143 120.511 120.400 -0.054 0.000 2.062 350 K HA 0.112 4.432 4.320 0.000 0.000 0.205 350 K C 2.017 178.759 176.600 0.237 0.000 1.051 350 K CA 1.399 57.700 56.287 0.024 0.000 0.941 350 K CB -0.563 31.835 32.500 -0.170 0.000 0.719 350 K HN 0.304 nan 8.250 nan 0.000 0.440 351 A N 0.843 123.817 122.820 0.256 0.000 1.883 351 A HA -0.226 4.094 4.320 0.000 0.000 0.217 351 A C 2.089 179.717 177.584 0.073 0.000 1.186 351 A CA 2.217 54.358 52.037 0.172 0.000 0.624 351 A CB -0.623 18.408 19.000 0.051 0.000 0.822 351 A HN 0.340 nan 8.150 nan 0.000 0.444 352 K N 0.365 120.777 120.400 0.019 0.000 2.063 352 K HA -0.174 4.146 4.320 0.000 0.000 0.208 352 K C 2.061 178.623 176.600 -0.064 0.000 1.048 352 K CA 2.128 58.404 56.287 -0.018 0.000 0.928 352 K CB -0.284 32.198 32.500 -0.030 0.000 0.713 352 K HN 0.467 nan 8.250 nan 0.000 0.442 353 K N -1.015 119.309 120.400 -0.127 0.000 2.063 353 K HA -0.185 4.135 4.320 0.000 0.000 0.208 353 K C 0.811 177.141 176.600 -0.450 0.000 1.048 353 K CA 1.582 57.673 56.287 -0.326 0.000 0.928 353 K CB -0.142 32.080 32.500 -0.462 0.000 0.713 353 K HN 0.224 nan 8.250 nan 0.000 0.442 354 Y N 1.329 121.588 120.300 -0.068 0.000 2.571 354 Y HA 0.191 4.741 4.550 0.001 0.000 0.275 354 Y C -0.346 175.599 175.900 0.076 0.000 1.179 354 Y CA -0.318 57.723 58.100 -0.097 0.000 1.242 354 Y CB 0.562 39.012 38.460 -0.016 0.000 1.126 354 Y HN -0.014 nan 8.280 nan 0.000 0.524 355 K N -0.261 120.211 120.400 0.120 0.000 3.150 355 K HA -0.216 4.104 4.320 0.000 0.000 0.267 355 K C -0.641 176.022 176.600 0.104 0.000 1.028 355 K CA 0.838 57.194 56.287 0.115 0.000 0.753 355 K CB -2.286 30.320 32.500 0.176 0.000 1.288 355 K HN 0.499 nan 8.250 nan 0.000 0.473 356 M N -0.686 118.950 119.600 0.060 0.000 2.619 356 M HA 0.397 4.877 4.480 0.000 0.000 0.297 356 M C 0.066 176.350 176.300 -0.026 0.000 1.229 356 M CA -1.245 54.054 55.300 -0.002 0.000 0.860 356 M CB 2.462 35.026 32.600 -0.061 0.000 1.741 356 M HN -0.170 nan 8.290 nan 0.000 0.462 357 V N 3.063 122.954 119.914 -0.039 0.000 2.383 357 V HA 0.378 4.498 4.120 0.000 0.000 0.275 357 V C -2.244 173.876 176.094 0.043 0.000 1.036 357 V CA -1.364 60.934 62.300 -0.003 0.000 0.889 357 V CB 0.815 32.626 31.823 -0.021 0.000 0.985 357 V HN 0.583 nan 8.190 nan 0.000 0.459 358 P HA 0.368 nan 4.420 nan 0.000 0.297 358 P C -0.979 176.587 177.300 0.444 0.000 1.319 358 P CA -0.398 62.818 63.100 0.193 0.000 0.810 358 P CB 1.678 33.413 31.700 0.059 0.000 0.947 359 V N 5.412 125.634 119.914 0.513 0.000 2.376 359 V HA 0.194 4.314 4.120 0.000 0.000 0.287 359 V C -0.140 176.105 176.094 0.252 0.000 1.015 359 V CA -0.898 61.641 62.300 0.399 0.000 0.834 359 V CB 0.740 32.700 31.823 0.229 0.000 1.001 359 V HN 0.465 nan 8.190 nan 0.000 0.428 360 Y N 4.670 124.958 120.300 -0.019 0.000 2.425 360 Y HA 0.174 4.725 4.550 0.001 0.000 0.331 360 Y C 0.070 175.726 175.900 -0.407 0.000 1.157 360 Y CA -0.237 57.525 58.100 -0.563 0.000 1.372 360 Y CB 0.749 39.053 38.460 -0.259 0.000 1.253 360 Y HN 0.761 nan 8.280 nan 0.000 0.536 361 W N 9.136 129.584 121.300 -1.419 0.000 2.357 361 W HA 0.207 4.868 4.660 0.001 0.000 0.317 361 W C -1.214 174.660 176.519 -1.075 0.000 1.101 361 W CA -0.574 56.137 57.345 -1.056 0.000 1.380 361 W CB 0.731 29.669 29.460 -0.870 0.000 1.266 361 W HN 0.601 nan 8.180 nan 0.000 0.419 362 D N 5.751 125.290 120.400 -1.435 0.000 2.425 362 D HA 0.022 4.662 4.640 0.000 0.000 0.240 362 D C 0.663 176.298 176.300 -1.107 0.000 1.080 362 D CA -0.149 53.338 54.000 -0.855 0.000 0.836 362 D CB 1.037 41.462 40.800 -0.625 0.000 1.125 362 D HN 0.516 nan 8.370 nan 0.000 0.525 363 N N 2.890 121.214 118.700 -0.626 0.000 2.230 363 N HA 0.111 4.851 4.740 0.000 0.000 0.202 363 N C 1.300 176.800 175.510 -0.017 0.000 1.119 363 N CA 0.452 53.300 53.050 -0.338 0.000 0.851 363 N CB 0.456 38.983 38.487 0.066 0.000 0.990 363 N HN 0.622 nan 8.380 nan 0.000 0.497 364 G N -0.087 108.736 108.800 0.039 0.000 2.212 364 G HA2 -0.342 3.618 3.960 0.000 0.000 0.266 364 G HA3 -0.342 3.618 3.960 0.000 0.000 0.266 364 G C -0.225 174.807 174.900 0.219 0.000 0.978 364 G CA 0.570 45.761 45.100 0.151 0.000 0.632 364 G HN 0.758 nan 8.290 nan 0.000 0.537 365 H N 1.145 120.284 119.070 0.115 0.000 2.723 365 H HA 0.394 4.951 4.556 0.000 0.000 0.294 365 H C -0.532 174.848 175.328 0.087 0.000 1.079 365 H CA -0.599 55.510 56.048 0.102 0.000 1.411 365 H CB 0.186 30.015 29.762 0.110 0.000 1.439 365 H HN 0.174 nan 8.280 nan 0.000 0.474 366 N N 4.016 122.675 118.700 -0.069 0.000 2.501 366 N HA 0.320 5.061 4.740 0.000 0.000 0.245 366 N C -0.067 175.249 175.510 -0.323 0.000 0.974 366 N CA 0.116 53.066 53.050 -0.167 0.000 0.941 366 N CB 1.911 40.384 38.487 -0.022 0.000 1.122 366 N HN 0.969 nan 8.380 nan 0.000 0.507 367 G N 0.844 109.355 108.800 -0.482 0.000 2.350 367 G HA2 -0.091 3.869 3.960 0.000 0.000 0.276 367 G HA3 -0.091 3.869 3.960 0.000 0.000 0.276 367 G C -1.460 173.177 174.900 -0.439 0.000 1.313 367 G CA -0.896 43.971 45.100 -0.388 0.000 0.903 367 G HN 0.445 nan 8.290 nan 0.000 0.490 368 Q N 0.038 119.655 119.800 -0.304 0.000 2.255 368 Q HA 0.367 4.707 4.340 0.000 0.000 0.280 368 Q C 0.630 176.423 176.000 -0.345 0.000 1.068 368 Q CA 1.072 56.626 55.803 -0.415 0.000 0.911 368 Q CB -0.330 28.096 28.738 -0.520 0.000 1.157 368 Q HN 0.835 nan 8.270 nan 0.000 0.380 369 H N -0.255 118.746 119.070 -0.115 0.000 3.237 369 H HA -0.191 4.365 4.556 0.000 0.000 0.231 369 H C 0.364 175.576 175.328 -0.194 0.000 1.148 369 H CA -0.020 55.943 56.048 -0.141 0.000 1.155 369 H CB -1.644 28.091 29.762 -0.045 0.000 1.210 369 H HN 0.729 nan 8.280 nan 0.000 0.317 370 G N -0.665 108.012 108.800 -0.205 0.000 2.572 370 G HA2 0.383 4.344 3.960 0.000 0.000 0.261 370 G HA3 0.383 4.344 3.960 0.000 0.000 0.261 370 G C 0.181 174.982 174.900 -0.165 0.000 1.197 370 G CA -0.416 44.573 45.100 -0.186 0.000 0.870 370 G HN 0.197 nan 8.290 nan 0.000 0.548 371 F N 0.525 120.518 119.950 0.072 0.000 2.682 371 F HA 0.398 4.925 4.527 0.000 0.000 0.308 371 F C 1.749 177.636 175.800 0.144 0.000 1.093 371 F CA -0.044 58.022 58.000 0.109 0.000 1.244 371 F CB 0.383 39.426 39.000 0.072 0.000 1.052 371 F HN 0.507 nan 8.300 nan 0.000 0.573 372 A N 0.868 123.837 122.820 0.247 0.000 2.445 372 A HA 0.362 4.683 4.320 0.000 0.000 0.242 372 A C 0.870 178.556 177.584 0.171 0.000 1.075 372 A CA 0.033 52.207 52.037 0.229 0.000 0.777 372 A CB 0.271 19.378 19.000 0.179 0.000 1.013 372 A HN 0.450 nan 8.150 nan 0.000 0.493 373 L N 0.482 121.808 121.223 0.172 0.000 2.638 373 L HA 0.302 4.643 4.340 0.000 0.000 0.232 373 L C -0.729 175.862 176.870 -0.465 0.000 1.099 373 L CA 0.206 54.945 54.840 -0.168 0.000 0.883 373 L CB -0.111 41.755 42.059 -0.321 0.000 1.136 373 L HN 0.621 nan 8.230 nan 0.000 0.492 374 F N -0.793 119.242 119.950 0.142 0.000 2.576 374 F HA 0.360 4.886 4.527 -0.001 0.000 0.313 374 F C 0.231 176.085 175.800 0.090 0.000 1.078 374 F CA -1.095 56.957 58.000 0.087 0.000 0.921 374 F CB 1.086 40.122 39.000 0.060 0.000 1.232 374 F HN -0.249 nan 8.300 nan 0.000 0.459 375 N N 1.862 120.705 118.700 0.238 0.000 2.415 375 N HA 0.195 4.936 4.740 0.000 0.000 0.246 375 N C 0.687 176.292 175.510 0.158 0.000 1.078 375 N CA -0.033 53.113 53.050 0.161 0.000 0.942 375 N CB 0.629 39.177 38.487 0.102 0.000 1.140 375 N HN 0.592 nan 8.380 nan 0.000 0.501 376 R N 1.492 122.085 120.500 0.154 0.000 2.235 376 R HA 0.028 4.368 4.340 0.000 0.000 0.213 376 R C 1.371 177.718 176.300 0.078 0.000 1.059 376 R CA 0.623 56.793 56.100 0.117 0.000 0.997 376 R CB 0.159 30.538 30.300 0.131 0.000 0.884 376 R HN 0.452 nan 8.270 nan 0.000 0.462 377 S N 1.279 117.025 115.700 0.077 0.000 2.423 377 S HA -0.111 4.360 4.470 0.000 0.000 0.231 377 S C 0.976 175.601 174.600 0.042 0.000 1.014 377 S CA 1.532 59.766 58.200 0.056 0.000 0.965 377 S CB -0.146 63.087 63.200 0.055 0.000 0.785 377 S HN 0.652 nan 8.310 nan 0.000 0.495 378 N N -0.765 117.963 118.700 0.047 0.000 2.301 378 N HA 0.192 4.932 4.740 0.000 0.000 0.247 378 N C -0.857 174.674 175.510 0.034 0.000 1.347 378 N CA -0.451 52.619 53.050 0.033 0.000 0.844 378 N CB 0.063 38.567 38.487 0.028 0.000 1.332 378 N HN -0.139 nan 8.380 nan 0.000 0.494 379 N N 0.880 119.606 118.700 0.043 0.000 2.705 379 N HA -0.151 4.589 4.740 0.000 0.000 0.255 379 N C -0.895 174.663 175.510 0.081 0.000 1.008 379 N CA 1.797 54.869 53.050 0.037 0.000 0.742 379 N CB -1.456 37.018 38.487 -0.022 0.000 0.906 379 N HN 0.774 nan 8.380 nan 0.000 0.541 380 T N -4.044 110.581 114.554 0.119 0.000 2.918 380 T HA 0.614 4.964 4.350 0.000 0.000 0.286 380 T C 0.492 175.300 174.700 0.180 0.000 1.026 380 T CA -0.860 61.312 62.100 0.119 0.000 1.031 380 T CB 2.433 71.340 68.868 0.066 0.000 1.046 380 T HN -0.061 nan 8.240 nan 0.000 0.479 381 V N 3.001 122.985 119.914 0.116 0.000 2.555 381 V HA 0.277 4.397 4.120 0.000 0.000 0.286 381 V C 1.687 177.740 176.094 -0.069 0.000 1.044 381 V CA 0.420 62.696 62.300 -0.039 0.000 1.026 381 V CB 0.803 32.579 31.823 -0.079 0.000 0.981 381 V HN 1.241 nan 8.190 nan 0.000 0.480 382 T N 0.476 114.953 114.554 -0.128 0.000 2.985 382 T HA 0.170 4.520 4.350 0.000 0.000 0.254 382 T C 0.550 175.188 174.700 -0.103 0.000 1.021 382 T CA -0.101 61.951 62.100 -0.079 0.000 0.957 382 T CB 0.351 69.197 68.868 -0.036 0.000 1.047 382 T HN 0.511 nan 8.240 nan 0.000 0.511 383 Q N 1.194 120.893 119.800 -0.167 0.000 3.230 383 Q HA 0.335 4.676 4.340 0.000 0.000 0.303 383 Q C 0.419 176.328 176.000 -0.151 0.000 0.884 383 Q CA -0.132 55.590 55.803 -0.134 0.000 0.859 383 Q CB 1.528 30.196 28.738 -0.117 0.000 1.432 383 Q HN 0.330 nan 8.270 nan 0.000 0.403 384 Q N 1.207 120.934 119.800 -0.120 0.000 2.096 384 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 384 Q C 1.115 177.069 176.000 -0.076 0.000 0.982 384 Q CA 2.010 57.752 55.803 -0.101 0.000 0.850 384 Q CB 0.302 29.000 28.738 -0.068 0.000 0.901 384 Q HN 0.314 nan 8.270 nan 0.000 0.422 385 N N -0.454 118.211 118.700 -0.059 0.000 2.244 385 N HA -0.048 4.692 4.740 0.000 0.000 0.183 385 N C 1.575 177.067 175.510 -0.029 0.000 1.016 385 N CA 1.130 54.157 53.050 -0.039 0.000 0.866 385 N CB -0.090 38.378 38.487 -0.032 0.000 0.980 385 N HN 0.366 nan 8.380 nan 0.000 0.430 386 I N 0.557 121.105 120.570 -0.037 0.000 2.286 386 I HA -0.165 4.006 4.170 0.000 0.000 0.245 386 I C 1.894 177.986 176.117 -0.042 0.000 1.104 386 I CA 0.688 61.976 61.300 -0.020 0.000 1.397 386 I CB -0.130 37.849 38.000 -0.034 0.000 1.072 386 I HN 0.027 nan 8.210 nan 0.000 0.417 387 I N 1.002 121.524 120.570 -0.080 0.000 2.163 387 I HA -0.319 3.851 4.170 0.000 0.000 0.243 387 I C 2.191 178.262 176.117 -0.075 0.000 1.085 387 I CA 1.381 62.640 61.300 -0.069 0.000 1.347 387 I CB -0.566 37.382 38.000 -0.088 0.000 1.044 387 I HN 0.308 nan 8.210 nan 0.000 0.408 388 N N 1.142 119.806 118.700 -0.060 0.000 2.166 388 N HA -0.140 4.600 4.740 0.000 0.000 0.186 388 N C 1.886 177.379 175.510 -0.028 0.000 1.019 388 N CA 1.603 54.623 53.050 -0.049 0.000 0.856 388 N CB -0.451 38.014 38.487 -0.038 0.000 0.993 388 N HN 0.376 nan 8.380 nan 0.000 0.426 389 A N 1.144 123.962 122.820 -0.003 0.000 1.902 389 A HA -0.082 4.238 4.320 0.000 0.000 0.217 389 A C 2.335 179.943 177.584 0.040 0.000 1.181 389 A CA 0.961 53.015 52.037 0.029 0.000 0.623 389 A CB -0.683 18.354 19.000 0.061 0.000 0.818 389 A HN 0.221 nan 8.150 nan 0.000 0.443 390 I N -0.638 119.962 120.570 0.049 0.000 2.179 390 I HA -0.286 3.884 4.170 0.000 0.000 0.242 390 I C 2.538 178.652 176.117 -0.004 0.000 1.088 390 I CA 1.304 62.651 61.300 0.079 0.000 1.357 390 I CB -0.328 37.753 38.000 0.135 0.000 1.051 390 I HN 0.262 nan 8.210 nan 0.000 0.409 391 M N -0.133 119.424 119.600 -0.073 0.000 2.175 391 M HA -0.197 4.283 4.480 0.000 0.000 0.264 391 M C 2.236 178.507 176.300 -0.048 0.000 1.063 391 M CA 1.671 56.915 55.300 -0.093 0.000 1.119 391 M CB -1.339 31.183 32.600 -0.130 0.000 1.377 391 M HN 0.302 nan 8.290 nan 0.000 0.415 392 Q N -0.217 119.565 119.800 -0.030 0.000 2.124 392 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 392 Q C 2.169 178.162 176.000 -0.012 0.000 0.977 392 Q CA 1.494 57.286 55.803 -0.017 0.000 0.850 392 Q CB -0.530 28.203 28.738 -0.007 0.000 0.901 392 Q HN 0.686 nan 8.270 nan 0.000 0.429 393 G N 0.144 108.942 108.800 -0.002 0.000 2.509 393 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 393 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 393 G C 1.212 176.105 174.900 -0.012 0.000 1.124 393 G CA 0.392 45.490 45.100 -0.004 0.000 0.776 393 G HN 0.173 nan 8.290 nan 0.000 0.547 394 M N 0.607 120.199 119.600 -0.013 0.000 2.561 394 M HA 0.207 4.687 4.480 0.000 0.000 0.238 394 M C 0.847 177.134 176.300 -0.022 0.000 1.131 394 M CA 0.261 55.552 55.300 -0.015 0.000 1.046 394 M CB -0.332 32.257 32.600 -0.018 0.000 1.532 394 M HN 0.137 nan 8.290 nan 0.000 0.497 395 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 395 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 395 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 395 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 395 Q HN 0.000 nan 8.270 nan 0.000 0.481