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 2hwb_1_1 DATA FIRST_RESID 17 DATA SEQUENCE TVASISSGPK HTQKVPILTA NETGATMPVL PSDSIETRTT YMHFNGSETD DATA SEQUENCE VECFLGRAAC VHVTEIQNKD ATGIDNHREA KLFNDWKINL SSLVQLRKKL DATA SEQUENCE ELFTYVRFDS EYTILATASQ PDSANYSSNL VVQAMYVPPG APNPKEWDDY DATA SEQUENCE TWQSASNPSV FFKVGDTSRF SVPYVGLASA YNCFYDGYSH DDAETQYGIT DATA SEQUENCE VLNHMGSMAF RIVNEHDEHK TLVKIRVYHR AKHVEAWIPR APRALPYTSI DATA SEQUENCE GRTNYPKNTE PVIKKRKGDI KSY 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.805 174.700 0.175 0.000 1.109 17 T CA 0.000 62.136 62.100 0.060 0.000 1.349 17 T CB 0.000 68.892 68.868 0.039 0.000 0.612 18 V N 1.614 121.622 119.914 0.157 0.000 2.546 18 V HA 0.876 4.996 4.120 0.000 0.000 0.284 18 V C 0.995 177.097 176.094 0.014 0.000 1.050 18 V CA 0.518 62.881 62.300 0.104 0.000 0.981 18 V CB 1.049 32.887 31.823 0.025 0.000 0.990 18 V HN 1.114 nan 8.190 nan 0.000 0.474 19 A N 4.246 127.043 122.820 -0.039 0.000 2.030 19 A HA 0.423 4.743 4.320 0.000 0.000 0.215 19 A C 1.226 178.777 177.584 -0.054 0.000 1.164 19 A CA 0.872 52.889 52.037 -0.033 0.000 0.697 19 A CB -0.324 18.658 19.000 -0.030 0.000 0.827 19 A HN 1.798 nan 8.150 nan 0.000 0.457 20 S N -0.567 115.076 115.700 -0.096 0.000 2.533 20 S HA 0.622 5.092 4.470 0.000 0.000 0.271 20 S C -0.419 174.115 174.600 -0.109 0.000 1.143 20 S CA -0.573 57.577 58.200 -0.084 0.000 0.891 20 S CB 0.968 64.121 63.200 -0.077 0.000 1.105 20 S HN 0.796 nan 8.310 nan 0.000 0.468 21 I N -0.034 120.493 120.570 -0.072 0.000 3.062 21 I HA 0.674 4.844 4.170 0.000 0.000 0.318 21 I C 0.134 176.215 176.117 -0.061 0.000 1.026 21 I CA -0.751 60.507 61.300 -0.069 0.000 1.096 21 I CB 1.540 39.518 38.000 -0.036 0.000 1.348 21 I HN 0.618 nan 8.210 nan 0.000 0.543 22 S N 1.538 117.207 115.700 -0.051 0.000 2.523 22 S HA 0.376 4.846 4.470 0.000 0.000 0.275 22 S C -0.279 174.305 174.600 -0.026 0.000 1.281 22 S CA -0.277 57.899 58.200 -0.040 0.000 1.050 22 S CB 0.141 63.322 63.200 -0.031 0.000 0.937 22 S HN 0.755 nan 8.310 nan 0.000 0.492 23 S N 3.060 118.747 115.700 -0.022 0.000 2.546 23 S HA 0.839 5.309 4.470 0.000 0.000 0.274 23 S C -0.058 174.536 174.600 -0.010 0.000 1.121 23 S CA -0.253 57.939 58.200 -0.014 0.000 0.887 23 S CB 1.451 64.643 63.200 -0.014 0.000 1.094 23 S HN 0.811 nan 8.310 nan 0.000 0.474 24 G N 1.714 110.512 108.800 -0.004 0.000 3.119 24 G HA2 0.758 4.719 3.960 0.000 0.000 0.206 24 G HA3 0.758 4.719 3.960 0.000 0.000 0.206 24 G C -3.053 171.849 174.900 0.002 0.000 1.313 24 G CA -1.671 43.428 45.100 -0.002 0.000 1.010 24 G HN 0.621 nan 8.290 nan 0.000 0.578 25 P HA 0.265 nan 4.420 nan 0.000 0.268 25 P C -0.722 176.591 177.300 0.022 0.000 1.208 25 P CA 0.163 63.270 63.100 0.012 0.000 0.777 25 P CB 0.648 32.359 31.700 0.018 0.000 0.875 26 K N 0.789 121.206 120.400 0.029 0.000 2.427 26 K HA 0.389 4.709 4.320 0.000 0.000 0.252 26 K C -1.229 175.425 176.600 0.090 0.000 0.931 26 K CA -0.582 55.732 56.287 0.046 0.000 0.793 26 K CB 1.171 33.685 32.500 0.023 0.000 1.211 26 K HN 0.583 nan 8.250 nan 0.000 0.426 27 H N 2.274 121.343 119.070 -0.003 0.000 2.562 27 H HA 0.253 4.809 4.556 0.000 0.000 0.230 27 H C -1.250 174.077 175.328 -0.002 0.000 1.415 27 H CA -0.426 55.620 56.048 -0.002 0.000 1.454 27 H CB 0.496 30.256 29.762 -0.002 0.000 1.716 27 H HN 0.634 nan 8.280 nan 0.000 0.538 28 T N -0.294 114.370 114.554 0.185 0.000 2.919 28 T HA 0.113 4.463 4.350 0.000 0.000 0.282 28 T C 0.746 175.504 174.700 0.097 0.000 1.020 28 T CA -0.907 61.259 62.100 0.110 0.000 0.994 28 T CB 2.213 71.115 68.868 0.055 0.000 1.180 28 T HN 0.416 nan 8.240 nan 0.000 0.566 29 Q N -0.625 119.209 119.800 0.057 0.000 2.247 29 Q HA 0.289 4.629 4.340 0.000 0.000 0.211 29 Q C 0.088 176.104 176.000 0.027 0.000 0.861 29 Q CA 0.303 56.130 55.803 0.040 0.000 0.949 29 Q CB 0.335 29.088 28.738 0.025 0.000 1.115 29 Q HN 0.427 nan 8.270 nan 0.000 0.507 30 K N 0.566 120.983 120.400 0.027 0.000 2.414 30 K HA 0.325 4.645 4.320 0.000 0.000 0.251 30 K C -1.473 175.137 176.600 0.017 0.000 1.037 30 K CA -0.376 55.921 56.287 0.018 0.000 0.980 30 K CB 1.140 33.650 32.500 0.016 0.000 1.280 30 K HN -0.085 nan 8.250 nan 0.000 0.451 31 V N 6.605 126.527 119.914 0.013 0.000 2.288 31 V HA 0.157 4.277 4.120 0.000 0.000 0.266 31 V C -1.175 174.923 176.094 0.006 0.000 1.048 31 V CA -1.235 61.070 62.300 0.009 0.000 0.842 31 V CB 0.888 32.715 31.823 0.008 0.000 1.064 31 V HN 0.722 nan 8.190 nan 0.000 0.472 32 P HA -0.070 nan 4.420 nan 0.000 0.230 32 P C 1.163 178.464 177.300 0.001 0.000 1.158 32 P CA 0.875 63.977 63.100 0.003 0.000 0.769 32 P CB 0.318 32.020 31.700 0.002 0.000 0.807 33 I N -4.522 116.048 120.570 -0.000 0.000 3.793 33 I HA 0.208 4.379 4.170 0.000 0.000 0.315 33 I C 0.486 176.602 176.117 -0.001 0.000 1.275 33 I CA -0.092 61.207 61.300 -0.002 0.000 1.214 33 I CB -0.244 37.754 38.000 -0.004 0.000 1.018 33 I HN -0.263 nan 8.210 nan 0.000 0.439 34 L N 1.824 123.047 121.223 0.000 0.000 2.257 34 L HA 0.459 4.799 4.340 0.000 0.000 0.290 34 L C 0.170 177.040 176.870 0.001 0.000 1.044 34 L CA -0.029 54.811 54.840 0.000 0.000 0.810 34 L CB 1.500 43.559 42.059 0.001 0.000 1.193 34 L HN 0.204 nan 8.230 nan 0.000 0.425 35 T N 2.117 116.672 114.554 0.001 0.000 2.693 35 T HA 0.775 5.125 4.350 0.000 0.000 0.278 35 T C -1.299 173.402 174.700 0.002 0.000 0.994 35 T CA -0.347 61.754 62.100 0.002 0.000 1.033 35 T CB 1.837 70.706 68.868 0.002 0.000 1.342 35 T HN 0.523 nan 8.240 nan 0.000 0.538 36 A N 2.252 125.073 122.820 0.002 0.000 2.586 36 A HA 0.489 4.809 4.320 0.000 0.000 0.320 36 A C 0.417 178.002 177.584 0.002 0.000 1.281 36 A CA -0.564 51.474 52.037 0.002 0.000 0.775 36 A CB -0.086 18.916 19.000 0.003 0.000 1.122 36 A HN 0.719 nan 8.150 nan 0.000 0.470 37 N N 1.223 119.924 118.700 0.001 0.000 2.585 37 N HA -0.112 4.628 4.740 0.000 0.000 0.188 37 N C 1.195 176.706 175.510 0.001 0.000 1.102 37 N CA 0.968 54.018 53.050 0.001 0.000 0.920 37 N CB 0.242 38.729 38.487 -0.000 0.000 0.963 37 N HN 0.712 nan 8.380 nan 0.000 0.447 38 E N -0.769 119.432 120.200 0.002 0.000 2.338 38 E HA -0.091 4.259 4.350 0.000 0.000 0.197 38 E C 1.688 178.290 176.600 0.003 0.000 1.007 38 E CA 0.937 57.338 56.400 0.002 0.000 0.849 38 E CB -1.172 28.529 29.700 0.002 0.000 0.774 38 E HN 0.538 nan 8.360 nan 0.000 0.506 39 T N -2.586 111.970 114.554 0.004 0.000 3.023 39 T HA 0.186 4.537 4.350 0.000 0.000 0.266 39 T C 1.671 176.375 174.700 0.006 0.000 1.093 39 T CA 1.061 63.164 62.100 0.006 0.000 1.129 39 T CB -0.101 68.771 68.868 0.006 0.000 0.899 39 T HN 0.334 nan 8.240 nan 0.000 0.491 40 G N 0.933 109.736 108.800 0.006 0.000 2.176 40 G HA2 0.054 4.014 3.960 0.000 0.000 0.232 40 G HA3 0.054 4.014 3.960 0.000 0.000 0.232 40 G C 0.211 175.115 174.900 0.008 0.000 0.986 40 G CA -0.094 45.010 45.100 0.007 0.000 0.643 40 G HN 1.142 nan 8.290 nan 0.000 0.522 41 A N -0.140 122.684 122.820 0.007 0.000 2.279 41 A HA 0.804 5.124 4.320 0.000 0.000 0.303 41 A C 0.392 177.979 177.584 0.006 0.000 1.108 41 A CA 0.589 52.631 52.037 0.008 0.000 0.830 41 A CB 0.848 19.852 19.000 0.008 0.000 1.106 41 A HN 0.724 nan 8.150 nan 0.000 0.493 42 T N 2.643 117.201 114.554 0.006 0.000 2.947 42 T HA 0.350 4.700 4.350 0.000 0.000 0.337 42 T C -0.024 174.679 174.700 0.005 0.000 1.139 42 T CA -0.075 62.028 62.100 0.004 0.000 0.992 42 T CB -0.079 68.791 68.868 0.003 0.000 1.043 42 T HN 0.568 nan 8.240 nan 0.000 0.498 43 M N 5.840 125.443 119.600 0.004 0.000 2.260 43 M HA 0.150 4.630 4.480 0.000 0.000 0.348 43 M C -1.544 174.758 176.300 0.003 0.000 1.342 43 M CA -1.653 53.649 55.300 0.004 0.000 1.040 43 M CB 0.408 33.010 32.600 0.003 0.000 1.810 43 M HN 0.208 nan 8.290 nan 0.000 0.453 44 P HA 0.069 nan 4.420 nan 0.000 0.231 44 P C -0.937 176.364 177.300 0.001 0.000 1.756 44 P CA -0.024 63.078 63.100 0.003 0.000 0.990 44 P CB -0.569 31.134 31.700 0.005 0.000 1.973 45 V N 2.969 122.883 119.914 -0.001 0.000 2.649 45 V HA 0.207 4.327 4.120 0.000 0.000 0.292 45 V C 0.891 176.982 176.094 -0.005 0.000 1.055 45 V CA -0.170 62.129 62.300 -0.003 0.000 1.023 45 V CB 1.156 32.978 31.823 -0.003 0.000 0.992 45 V HN 0.249 nan 8.190 nan 0.000 0.480 46 L N 4.784 126.002 121.223 -0.007 0.000 2.323 46 L HA 0.454 4.794 4.340 0.000 0.000 0.265 46 L C -1.724 175.138 176.870 -0.013 0.000 1.012 46 L CA -1.783 53.051 54.840 -0.010 0.000 0.820 46 L CB 1.834 43.886 42.059 -0.010 0.000 1.334 46 L HN 0.312 nan 8.230 nan 0.000 0.427 47 P HA -0.177 nan 4.420 nan 0.000 0.217 47 P C 1.160 178.449 177.300 -0.018 0.000 1.151 47 P CA 1.344 64.432 63.100 -0.019 0.000 0.849 47 P CB 0.127 31.813 31.700 -0.024 0.000 0.787 48 S N -2.150 113.539 115.700 -0.019 0.000 2.786 48 S HA 0.005 4.475 4.470 0.000 0.000 0.223 48 S C 0.981 175.574 174.600 -0.012 0.000 0.956 48 S CA 0.348 58.538 58.200 -0.017 0.000 0.961 48 S CB -0.709 62.479 63.200 -0.020 0.000 0.784 48 S HN 0.108 nan 8.310 nan 0.000 0.519 49 D N 1.125 121.519 120.400 -0.010 0.000 2.423 49 D HA 0.117 4.757 4.640 0.000 0.000 0.208 49 D C 1.429 177.724 176.300 -0.007 0.000 1.068 49 D CA 0.874 54.870 54.000 -0.007 0.000 0.860 49 D CB 0.704 41.501 40.800 -0.005 0.000 0.992 49 D HN 0.636 nan 8.370 nan 0.000 0.504 50 S N -0.466 115.227 115.700 -0.010 0.000 2.744 50 S HA 0.211 4.681 4.470 0.000 0.000 0.265 50 S C 0.578 175.169 174.600 -0.014 0.000 1.065 50 S CA -0.569 57.624 58.200 -0.012 0.000 1.191 50 S CB 0.265 63.458 63.200 -0.011 0.000 1.150 50 S HN 0.248 nan 8.310 nan 0.000 0.646 51 I N -1.549 119.012 120.570 -0.015 0.000 3.239 51 I HA 0.671 4.841 4.170 0.000 0.000 0.314 51 I C -1.133 174.975 176.117 -0.015 0.000 1.126 51 I CA -1.208 60.083 61.300 -0.016 0.000 0.973 51 I CB 1.684 39.673 38.000 -0.018 0.000 1.252 51 I HN -0.193 nan 8.210 nan 0.000 0.463 52 E N 2.350 122.541 120.200 -0.015 0.000 2.194 52 E HA 0.322 4.672 4.350 0.000 0.000 0.284 52 E C -0.647 175.941 176.600 -0.020 0.000 1.035 52 E CA -0.369 56.022 56.400 -0.015 0.000 0.836 52 E CB 1.417 31.109 29.700 -0.013 0.000 1.070 52 E HN 0.729 nan 8.360 nan 0.000 0.401 53 T N 0.858 115.398 114.554 -0.024 0.000 2.938 53 T HA 0.668 5.018 4.350 0.000 0.000 0.285 53 T C 0.025 174.703 174.700 -0.037 0.000 1.028 53 T CA -1.143 60.938 62.100 -0.032 0.000 1.005 53 T CB 1.545 70.391 68.868 -0.037 0.000 1.157 53 T HN 0.542 nan 8.240 nan 0.000 0.550 54 R N -0.697 119.774 120.500 -0.048 0.000 2.854 54 R HA 0.675 5.015 4.340 0.000 0.000 0.271 54 R C -0.911 175.333 176.300 -0.093 0.000 0.996 54 R CA -0.820 55.247 56.100 -0.056 0.000 0.961 54 R CB 0.737 31.009 30.300 -0.048 0.000 1.182 54 R HN 0.539 nan 8.270 nan 0.000 0.479 55 T N 1.869 116.351 114.554 -0.120 0.000 2.919 55 T HA 0.299 4.649 4.350 0.000 0.000 0.302 55 T C -0.187 174.329 174.700 -0.307 0.000 1.031 55 T CA 0.131 62.094 62.100 -0.228 0.000 1.127 55 T CB 0.790 69.508 68.868 -0.251 0.000 0.952 55 T HN 0.748 nan 8.240 nan 0.000 0.540 56 T N 0.194 114.493 114.554 -0.426 0.000 2.923 56 T HA 0.607 4.957 4.350 0.000 0.000 0.311 56 T C -1.443 172.919 174.700 -0.562 0.000 1.183 56 T CA -0.921 60.944 62.100 -0.390 0.000 1.020 56 T CB 0.824 69.613 68.868 -0.133 0.000 1.165 56 T HN 0.370 nan 8.240 nan 0.000 0.482 57 Y N 1.220 121.479 120.300 -0.068 0.000 2.453 57 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 57 Y C 1.856 177.570 175.900 -0.310 0.000 1.186 57 Y CA -1.738 56.209 58.100 -0.256 0.000 1.200 57 Y CB 1.172 39.360 38.460 -0.452 0.000 1.247 57 Y HN 0.491 nan 8.280 nan 0.000 0.482 58 M N 0.253 119.807 119.600 -0.077 0.000 2.193 58 M HA -0.121 4.359 4.480 0.000 0.000 0.265 58 M C 0.314 176.671 176.300 0.095 0.000 1.071 58 M CA 1.317 56.631 55.300 0.024 0.000 1.140 58 M CB -0.531 32.116 32.600 0.078 0.000 1.369 58 M HN 0.834 nan 8.290 nan 0.000 0.423 59 H N -1.871 117.305 119.070 0.177 0.000 2.861 59 H HA -0.196 4.360 4.556 0.000 0.000 0.289 59 H C -0.725 174.756 175.328 0.254 0.000 1.176 59 H CA 1.111 57.257 56.048 0.162 0.000 1.146 59 H CB -2.369 27.478 29.762 0.142 0.000 1.330 59 H HN 0.385 nan 8.280 nan 0.000 0.379 60 F N -0.387 119.616 119.950 0.088 0.000 2.665 60 F HA 0.321 4.848 4.527 0.000 0.000 0.308 60 F C -0.052 175.768 175.800 0.034 0.000 1.112 60 F CA -0.616 57.422 58.000 0.064 0.000 0.972 60 F CB 1.103 40.143 39.000 0.066 0.000 1.295 60 F HN -0.138 nan 8.300 nan 0.000 0.440 61 N N 1.324 119.768 118.700 -0.427 0.000 2.257 61 N HA 0.296 5.036 4.740 0.000 0.000 0.200 61 N C 0.626 175.967 175.510 -0.283 0.000 1.163 61 N CA 0.272 53.175 53.050 -0.246 0.000 0.891 61 N CB 1.077 39.443 38.487 -0.202 0.000 1.067 61 N HN 0.956 nan 8.380 nan 0.000 0.497 62 G N 0.764 109.189 108.800 -0.625 0.000 2.149 62 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 62 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 62 G C 0.841 175.633 174.900 -0.180 0.000 1.018 62 G CA 0.445 45.413 45.100 -0.220 0.000 0.728 62 G HN 0.237 nan 8.290 nan 0.000 0.508 63 S N -0.412 115.134 115.700 -0.258 0.000 2.370 63 S HA -0.108 4.362 4.470 0.000 0.000 0.226 63 S C 1.821 176.376 174.600 -0.076 0.000 1.033 63 S CA 1.764 59.872 58.200 -0.152 0.000 1.011 63 S CB -0.076 63.023 63.200 -0.170 0.000 0.852 63 S HN 0.769 nan 8.310 nan 0.000 0.457 64 E N 0.509 120.669 120.200 -0.066 0.000 2.437 64 E HA 0.008 4.358 4.350 0.000 0.000 0.189 64 E C 0.479 177.116 176.600 0.062 0.000 1.054 64 E CA 0.600 57.008 56.400 0.013 0.000 0.874 64 E CB 0.105 29.823 29.700 0.029 0.000 1.011 64 E HN 0.582 nan 8.360 nan 0.000 0.474 65 T N -2.705 111.872 114.554 0.037 0.000 3.043 65 T HA 0.092 4.442 4.350 0.000 0.000 0.272 65 T C 0.402 175.109 174.700 0.013 0.000 0.990 65 T CA -0.581 61.535 62.100 0.027 0.000 0.897 65 T CB 0.247 69.126 68.868 0.018 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.465 122.877 120.400 0.019 0.000 2.443 66 D HA 0.001 4.641 4.640 0.000 0.000 0.239 66 D C 1.878 178.208 176.300 0.049 0.000 1.136 66 D CA 0.229 54.235 54.000 0.010 0.000 0.879 66 D CB 1.965 42.762 40.800 -0.006 0.000 1.195 66 D HN 0.144 nan 8.370 nan 0.000 0.443 67 V N 1.863 121.792 119.914 0.025 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.071 176.094 0.071 0.000 1.082 67 V CA 1.956 64.302 62.300 0.078 0.000 1.101 67 V CB -0.540 31.235 31.823 -0.079 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.150 120.059 120.200 0.016 0.000 2.150 68 E HA -0.185 4.165 4.350 0.000 0.000 0.193 68 E C 2.060 178.668 176.600 0.015 0.000 0.985 68 E CA 1.751 58.151 56.400 -0.001 0.000 0.814 68 E CB -0.583 29.113 29.700 -0.007 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.774 119.300 0.050 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.421 174.990 0.109 0.000 1.302 69 C CA 0.547 59.598 59.018 0.055 0.000 1.720 69 C CB -1.425 26.352 27.740 0.061 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.335 121.288 119.950 0.005 0.000 2.134 70 F HA 0.048 4.575 4.527 0.000 0.000 0.299 70 F C 1.760 177.573 175.800 0.022 0.000 1.097 70 F CA 1.746 59.768 58.000 0.036 0.000 1.264 70 F CB -0.208 38.846 39.000 0.089 0.000 1.001 70 F HN 0.142 nan 8.300 nan 0.000 0.479 71 L N -0.877 120.344 121.223 -0.003 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.720 176.870 -0.178 0.000 1.123 71 L CA 0.501 55.253 54.840 -0.145 0.000 0.900 71 L CB -0.497 41.508 42.059 -0.090 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.138 109.863 108.800 -0.124 0.000 3.327 72 G HA2 0.088 4.048 3.960 0.000 0.000 0.240 72 G HA3 0.088 4.048 3.960 0.000 0.000 0.240 72 G C 0.543 175.355 174.900 -0.147 0.000 1.222 72 G CA -0.388 44.622 45.100 -0.151 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.647 120.500 -0.139 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.228 176.002 176.300 -0.116 0.000 0.976 73 R CA -0.824 55.207 56.100 -0.115 0.000 0.963 73 R CB 1.270 31.519 30.300 -0.085 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.297 124.057 122.820 -0.100 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.119 177.492 177.584 0.045 0.000 1.072 74 A CA 0.112 52.122 52.037 -0.045 0.000 0.761 74 A CB 0.007 18.975 19.000 -0.053 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.735 124.614 122.820 0.097 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.061 177.595 177.584 0.119 0.000 1.094 75 A CA -0.361 51.736 52.037 0.100 0.000 0.765 75 A CB 0.840 19.852 19.000 0.020 0.000 1.268 75 A HN 1.518 nan 8.150 nan 0.000 0.438 76 C N 2.681 121.997 119.300 0.025 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.371 174.990 -0.222 0.000 1.339 76 C CA 0.456 59.263 59.018 -0.353 0.000 1.810 76 C CB -0.954 26.565 27.740 -0.368 0.000 2.549 76 C HN 1.198 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.293 119.914 -0.239 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.043 176.094 -0.197 0.000 1.386 77 V CA 0.592 62.823 62.300 -0.115 0.000 1.053 77 V CB -0.981 30.869 31.823 0.044 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.927 119.070 -0.504 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.005 173.004 175.328 -0.531 0.000 1.096 78 H CA -0.271 55.384 56.048 -0.655 0.000 1.385 78 H CB 1.892 30.831 29.762 -1.372 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.753 124.142 119.914 -0.876 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.210 175.803 176.094 -0.834 0.000 1.022 79 V CA -0.339 61.551 62.300 -0.684 0.000 0.850 79 V CB 1.443 33.030 31.823 -0.393 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.295 117.439 114.554 -0.683 0.000 2.773 80 T HA 0.754 5.104 4.350 0.000 0.000 0.278 80 T C -1.338 173.201 174.700 -0.268 0.000 1.011 80 T CA -0.456 61.388 62.100 -0.427 0.000 1.014 80 T CB 2.018 70.744 68.868 -0.237 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.131 120.200 -0.150 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.096 176.600 -0.043 0.000 0.953 81 E CA -0.866 55.470 56.400 -0.108 0.000 0.778 81 E CB 1.519 31.163 29.700 -0.094 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.056 120.570 -0.031 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.034 175.067 176.117 -0.025 0.000 1.110 82 I CA -0.990 60.314 61.300 0.007 0.000 1.019 82 I CB 2.175 40.218 38.000 0.072 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.224 119.800 -0.040 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.386 176.000 -0.119 0.000 1.105 83 Q CA -0.946 54.815 55.803 -0.069 0.000 0.815 83 Q CB 2.335 31.032 28.738 -0.069 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.503 120.130 118.700 -0.122 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.651 173.754 175.510 -0.175 0.000 0.983 84 N CA -0.260 52.679 53.050 -0.185 0.000 0.937 84 N CB 0.803 39.206 38.487 -0.141 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.980 121.235 120.400 -0.243 0.000 2.578 85 K HA 0.282 4.602 4.320 0.000 0.000 0.287 85 K C -1.510 174.901 176.600 -0.315 0.000 1.010 85 K CA -0.924 55.234 56.287 -0.215 0.000 0.889 85 K CB 0.522 32.913 32.500 -0.181 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.750 120.891 120.400 -0.432 0.000 2.434 86 D HA 0.133 4.773 4.640 0.000 0.000 0.252 86 D C 0.494 176.571 176.300 -0.372 0.000 1.185 86 D CA 0.188 53.783 54.000 -0.675 0.000 0.886 86 D CB 1.347 41.584 40.800 -0.937 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.510 126.150 122.820 -0.301 0.000 2.251 87 A HA 0.052 4.372 4.320 0.000 0.000 0.209 87 A C 1.164 178.710 177.584 -0.065 0.000 1.187 87 A CA -0.054 51.842 52.037 -0.234 0.000 0.823 87 A CB -0.230 18.589 19.000 -0.301 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.001 115.512 114.554 -0.073 0.000 2.822 88 T HA 0.344 4.694 4.350 0.000 0.000 0.288 88 T C 1.343 176.039 174.700 -0.007 0.000 0.991 88 T CA 1.439 63.532 62.100 -0.011 0.000 1.176 88 T CB 0.047 68.896 68.868 -0.032 0.000 0.951 88 T HN 1.374 nan 8.240 nan 0.000 0.526 89 G N 3.342 112.167 108.800 0.042 0.000 2.198 89 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 89 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 89 G C -0.015 174.919 174.900 0.057 0.000 1.025 89 G CA -0.426 44.701 45.100 0.044 0.000 0.769 89 G HN 0.625 nan 8.290 nan 0.000 0.507 90 I N 0.420 121.046 120.570 0.094 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.547 176.783 176.117 0.198 0.000 0.991 90 I CA -1.817 59.551 61.300 0.113 0.000 1.227 90 I CB 1.436 39.472 38.000 0.060 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.287 123.773 120.400 0.142 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.540 176.934 176.300 0.156 0.000 1.016 91 D CA 0.834 54.914 54.000 0.133 0.000 0.870 91 D CB 0.196 41.045 40.800 0.082 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.246 118.583 118.700 0.215 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.320 176.011 175.510 0.301 0.000 1.262 92 N CA -0.241 52.933 53.050 0.205 0.000 0.780 92 N CB 0.367 38.923 38.487 0.115 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.746 119.957 119.070 0.235 0.000 2.352 93 H HA -0.174 4.382 4.556 0.000 0.000 0.299 93 H C 2.013 177.451 175.328 0.183 0.000 1.097 93 H CA 1.241 57.481 56.048 0.321 0.000 1.311 93 H CB 0.471 30.599 29.762 0.610 0.000 1.377 93 H HN 0.429 nan 8.280 nan 0.000 0.504 94 R N 1.693 122.333 120.500 0.234 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.901 178.123 176.300 -0.131 0.000 1.131 94 R CA 1.646 57.561 56.100 -0.308 0.000 0.960 94 R CB -0.322 29.826 30.300 -0.254 0.000 0.856 94 R HN 0.352 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.351 120.200 0.001 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.612 176.600 0.007 0.000 0.995 95 E CA 0.875 57.278 56.400 0.004 0.000 0.836 95 E CB 0.021 29.737 29.700 0.027 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.735 122.820 0.027 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.756 177.584 -0.019 0.000 1.213 96 A CA -0.029 52.009 52.037 0.001 0.000 0.840 96 A CB 0.034 19.035 19.000 0.002 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.850 119.536 120.400 -0.025 0.000 3.071 97 K HA -0.197 4.123 4.320 0.000 0.000 0.265 97 K C 0.453 177.063 176.600 0.016 0.000 1.060 97 K CA 0.805 57.077 56.287 -0.025 0.000 0.767 97 K CB -2.630 29.856 32.500 -0.023 0.000 1.241 97 K HN 0.563 nan 8.250 nan 0.000 0.486 98 L N -0.500 120.765 121.223 0.070 0.000 2.551 98 L HA 0.023 4.363 4.340 0.000 0.000 0.228 98 L C 0.606 177.690 176.870 0.357 0.000 1.153 98 L CA 0.776 55.675 54.840 0.099 0.000 0.851 98 L CB -0.106 41.973 42.059 0.032 0.000 0.959 98 L HN 0.384 nan 8.230 nan 0.000 0.451 99 F N -3.017 117.019 119.950 0.142 0.000 2.689 99 F HA 0.317 4.844 4.527 0.000 0.000 0.314 99 F C -1.361 174.601 175.800 0.270 0.000 1.068 99 F CA -1.358 56.785 58.000 0.238 0.000 1.023 99 F CB 0.031 39.243 39.000 0.353 0.000 1.264 99 F HN -0.231 nan 8.300 nan 0.000 0.474 100 N N 0.884 119.697 118.700 0.189 0.000 2.653 100 N HA 0.765 5.505 4.740 0.000 0.000 0.294 100 N C -2.009 173.714 175.510 0.354 0.000 1.305 100 N CA -0.624 52.499 53.050 0.121 0.000 0.827 100 N CB 2.001 40.605 38.487 0.195 0.000 1.415 100 N HN 0.841 nan 8.380 nan 0.000 0.546 101 D N -1.650 118.933 120.400 0.304 0.000 2.626 101 D HA 0.367 5.007 4.640 0.000 0.000 0.278 101 D C -1.740 174.818 176.300 0.431 0.000 1.211 101 D CA -0.563 53.631 54.000 0.322 0.000 0.903 101 D CB 0.811 41.696 40.800 0.142 0.000 1.408 101 D HN 0.547 nan 8.370 nan 0.000 0.454 102 W N 1.235 122.598 121.300 0.105 0.000 2.527 102 W HA 0.333 4.993 4.660 0.000 0.000 0.293 102 W C -0.867 175.592 176.519 -0.100 0.000 1.036 102 W CA -1.189 56.133 57.345 -0.038 0.000 1.233 102 W CB 0.836 30.151 29.460 -0.241 0.000 1.116 102 W HN 0.552 nan 8.180 nan 0.000 0.335 103 K N 7.053 127.349 120.400 -0.173 0.000 2.191 103 K HA -0.015 4.305 4.320 0.000 0.000 0.205 103 K C 0.785 177.067 176.600 -0.530 0.000 1.084 103 K CA 0.165 56.287 56.287 -0.275 0.000 1.270 103 K CB -0.742 31.695 32.500 -0.104 0.000 1.067 103 K HN 0.510 nan 8.250 nan 0.000 0.232 104 I N 2.285 122.215 120.570 -1.067 0.000 3.038 104 I HA -0.385 3.785 4.170 0.000 0.000 0.253 104 I C 0.087 175.872 176.117 -0.553 0.000 0.952 104 I CA 1.329 61.844 61.300 -1.308 0.000 2.402 104 I CB -1.083 36.456 38.000 -0.768 0.000 0.846 104 I HN 0.907 nan 8.210 nan 0.000 0.376 105 N N 4.023 122.561 118.700 -0.269 0.000 4.059 105 N HA 0.288 5.028 4.740 0.000 0.000 0.212 105 N C -1.108 174.502 175.510 0.167 0.000 1.159 105 N CA -0.768 52.271 53.050 -0.018 0.000 0.967 105 N CB 0.461 38.951 38.487 0.004 0.000 1.589 105 N HN 0.333 nan 8.380 nan 0.000 0.549 106 L N 0.985 122.228 121.223 0.034 0.000 2.910 106 L HA 0.486 4.826 4.340 0.000 0.000 0.252 106 L C 0.979 177.822 176.870 -0.046 0.000 1.195 106 L CA 0.264 55.109 54.840 0.008 0.000 1.003 106 L CB 0.302 42.309 42.059 -0.086 0.000 1.328 106 L HN 0.799 nan 8.230 nan 0.000 0.540 107 S N -2.247 113.425 115.700 -0.046 0.000 2.512 107 S HA 0.046 4.516 4.470 0.000 0.000 0.216 107 S C 1.923 176.454 174.600 -0.115 0.000 1.006 107 S CA 0.481 58.606 58.200 -0.124 0.000 0.915 107 S CB 0.349 63.475 63.200 -0.122 0.000 0.824 107 S HN 0.385 nan 8.310 nan 0.000 0.497 108 S N 1.561 117.250 115.700 -0.018 0.000 2.414 108 S HA -0.038 4.432 4.470 0.000 0.000 0.225 108 S C 0.493 175.065 174.600 -0.046 0.000 1.041 108 S CA 1.098 59.302 58.200 0.007 0.000 1.114 108 S CB -0.273 62.975 63.200 0.079 0.000 1.064 108 S HN 0.231 nan 8.310 nan 0.000 0.420 109 L N 2.312 123.506 121.223 -0.049 0.000 2.380 109 L HA 0.177 4.517 4.340 0.000 0.000 0.273 109 L C 1.317 178.130 176.870 -0.094 0.000 1.138 109 L CA 0.360 55.164 54.840 -0.061 0.000 0.832 109 L CB 0.900 42.922 42.059 -0.063 0.000 1.124 109 L HN 0.359 nan 8.230 nan 0.000 0.454 110 V N 1.167 121.041 119.914 -0.066 0.000 3.235 110 V HA -0.024 4.096 4.120 0.000 0.000 0.259 110 V C 1.709 177.819 176.094 0.028 0.000 1.133 110 V CA 0.594 62.859 62.300 -0.059 0.000 1.128 110 V CB -0.149 31.754 31.823 0.132 0.000 0.757 110 V HN 0.870 nan 8.190 nan 0.000 0.469 111 Q N 0.114 119.922 119.800 0.013 0.000 2.050 111 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 111 Q C 2.185 178.180 176.000 -0.008 0.000 0.980 111 Q CA 2.209 58.022 55.803 0.016 0.000 0.840 111 Q CB -0.176 28.563 28.738 0.002 0.000 0.898 111 Q HN 0.674 nan 8.270 nan 0.000 0.424 112 L N 0.340 121.543 121.223 -0.033 0.000 2.341 112 L HA -0.028 4.312 4.340 0.000 0.000 0.214 112 L C 2.257 179.104 176.870 -0.038 0.000 1.115 112 L CA 1.255 56.064 54.840 -0.053 0.000 0.820 112 L CB -0.293 41.736 42.059 -0.051 0.000 0.944 112 L HN -0.002 nan 8.230 nan 0.000 0.452 113 R N 0.039 120.509 120.500 -0.050 0.000 2.070 113 R HA -0.223 4.117 4.340 0.000 0.000 0.233 113 R C 2.398 178.722 176.300 0.041 0.000 1.137 113 R CA 1.938 57.991 56.100 -0.079 0.000 0.945 113 R CB -0.227 29.905 30.300 -0.281 0.000 0.845 113 R HN 0.392 nan 8.270 nan 0.000 0.430 114 K N 0.638 121.115 120.400 0.129 0.000 2.063 114 K HA -0.177 4.143 4.320 0.000 0.000 0.208 114 K C 1.948 178.636 176.600 0.148 0.000 1.048 114 K CA 1.630 58.047 56.287 0.217 0.000 0.928 114 K CB 0.045 32.669 32.500 0.207 0.000 0.713 114 K HN 0.071 nan 8.250 nan 0.000 0.442 115 K N 0.478 120.932 120.400 0.090 0.000 2.026 115 K HA -0.134 4.186 4.320 0.000 0.000 0.208 115 K C 2.197 178.903 176.600 0.177 0.000 1.048 115 K CA 1.512 57.848 56.287 0.081 0.000 0.929 115 K CB -0.177 32.217 32.500 -0.178 0.000 0.713 115 K HN 0.221 nan 8.250 nan 0.000 0.439 116 L N 0.954 122.271 121.223 0.157 0.000 2.093 116 L HA -0.146 4.194 4.340 0.000 0.000 0.208 116 L C 1.697 178.735 176.870 0.281 0.000 1.085 116 L CA 1.152 56.154 54.840 0.270 0.000 0.755 116 L CB -0.152 42.014 42.059 0.179 0.000 0.904 116 L HN 0.185 nan 8.230 nan 0.000 0.435 117 E N -0.137 120.180 120.200 0.195 0.000 2.485 117 E HA -0.102 4.248 4.350 0.000 0.000 0.194 117 E C 1.447 178.198 176.600 0.252 0.000 1.098 117 E CA -0.092 56.487 56.400 0.299 0.000 0.878 117 E CB 0.232 30.145 29.700 0.356 0.000 0.939 117 E HN 0.254 nan 8.360 nan 0.000 0.503 118 L N -0.046 121.153 121.223 -0.041 0.000 2.492 118 L HA 0.100 4.440 4.340 0.000 0.000 0.223 118 L C -0.106 176.394 176.870 -0.617 0.000 1.132 118 L CA 1.047 55.641 54.840 -0.409 0.000 0.850 118 L CB 0.056 41.704 42.059 -0.686 0.000 0.966 118 L HN -0.071 nan 8.230 nan 0.000 0.454 119 F N -2.871 117.231 119.950 0.254 0.000 2.611 119 F HA 0.415 4.942 4.527 0.000 0.000 0.324 119 F C 1.558 177.533 175.800 0.292 0.000 1.061 119 F CA -0.769 57.369 58.000 0.230 0.000 0.954 119 F CB 0.758 39.897 39.000 0.231 0.000 1.301 119 F HN -0.451 nan 8.300 nan 0.000 0.482 120 T N -1.009 113.765 114.554 0.367 0.000 2.953 120 T HA 0.075 4.425 4.350 0.000 0.000 0.247 120 T C -0.592 174.082 174.700 -0.044 0.000 1.029 120 T CA 1.106 63.273 62.100 0.113 0.000 1.144 120 T CB -0.131 68.557 68.868 -0.300 0.000 0.870 120 T HN 0.274 nan 8.240 nan 0.000 0.446 121 Y N 0.019 120.581 120.300 0.435 0.000 2.429 121 Y HA 0.730 5.280 4.550 0.000 0.000 0.342 121 Y C -0.306 175.880 175.900 0.477 0.000 1.004 121 Y CA -1.536 56.791 58.100 0.379 0.000 1.075 121 Y CB 1.464 40.080 38.460 0.260 0.000 1.214 121 Y HN -0.186 nan 8.280 nan 0.000 0.455 122 V N 3.439 123.669 119.914 0.527 0.000 2.888 122 V HA 0.616 4.736 4.120 0.000 0.000 0.309 122 V C -1.261 174.901 176.094 0.112 0.000 1.114 122 V CA -0.900 61.620 62.300 0.366 0.000 0.940 122 V CB 2.578 34.676 31.823 0.458 0.000 1.021 122 V HN 0.816 nan 8.190 nan 0.000 0.426 123 R N 4.632 125.105 120.500 -0.046 0.000 2.574 123 R HA 0.751 5.091 4.340 0.000 0.000 0.288 123 R C -2.031 174.105 176.300 -0.273 0.000 1.004 123 R CA -0.293 55.490 56.100 -0.527 0.000 0.895 123 R CB 1.895 31.924 30.300 -0.452 0.000 1.191 123 R HN 0.674 nan 8.270 nan 0.000 0.444 124 F N -0.294 119.598 119.950 -0.097 0.000 2.770 124 F HA 0.436 4.963 4.527 0.000 0.000 0.313 124 F C -1.482 174.425 175.800 0.178 0.000 1.154 124 F CA -1.434 56.604 58.000 0.062 0.000 0.923 124 F CB 0.677 39.735 39.000 0.097 0.000 1.301 124 F HN 0.234 nan 8.300 nan 0.000 0.449 125 D N 1.042 121.686 120.400 0.405 0.000 2.312 125 D HA 0.508 5.148 4.640 0.000 0.000 0.248 125 D C -0.734 175.709 176.300 0.239 0.000 1.086 125 D CA -0.106 54.078 54.000 0.307 0.000 0.948 125 D CB 1.937 42.852 40.800 0.191 0.000 1.162 125 D HN 0.554 nan 8.370 nan 0.000 0.446 126 S N 0.249 116.034 115.700 0.142 0.000 2.501 126 S HA 0.279 4.749 4.470 0.000 0.000 0.301 126 S C -0.230 174.127 174.600 -0.405 0.000 1.096 126 S CA -0.840 57.234 58.200 -0.211 0.000 1.063 126 S CB 2.105 65.266 63.200 -0.065 0.000 1.042 126 S HN 0.409 nan 8.310 nan 0.000 0.494 127 E N 2.252 122.048 120.200 -0.673 0.000 2.129 127 E HA 0.305 4.655 4.350 0.000 0.000 0.268 127 E C -1.624 174.524 176.600 -0.753 0.000 0.900 127 E CA -0.482 55.591 56.400 -0.546 0.000 0.755 127 E CB 0.661 30.125 29.700 -0.392 0.000 1.117 127 E HN 0.568 nan 8.360 nan 0.000 0.410 128 Y N 2.058 121.980 120.300 -0.631 0.000 2.323 128 Y HA 0.269 4.819 4.550 0.000 0.000 0.331 128 Y C 0.330 175.951 175.900 -0.466 0.000 1.092 128 Y CA -0.193 57.585 58.100 -0.537 0.000 1.150 128 Y CB 2.063 40.090 38.460 -0.722 0.000 1.200 128 Y HN 0.321 nan 8.280 nan 0.000 0.472 129 T N 5.152 119.717 114.554 0.018 0.000 2.829 129 T HA 0.605 4.955 4.350 0.000 0.000 0.280 129 T C -0.492 174.309 174.700 0.168 0.000 0.999 129 T CA -0.618 61.491 62.100 0.015 0.000 0.983 129 T CB 0.678 69.527 68.868 -0.031 0.000 0.968 129 T HN 0.352 nan 8.240 nan 0.000 0.446 130 I N 3.899 124.510 120.570 0.070 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.868 175.295 176.117 0.076 0.000 1.012 130 I CA -0.965 60.403 61.300 0.114 0.000 1.119 130 I CB 1.543 39.602 38.000 0.099 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.034 128.381 121.223 0.207 0.000 2.307 131 L HA 0.835 5.175 4.340 0.000 0.000 0.282 131 L C -0.299 176.708 176.870 0.227 0.000 1.051 131 L CA 0.001 54.959 54.840 0.198 0.000 0.804 131 L CB 1.419 43.592 42.059 0.190 0.000 1.197 131 L HN 0.661 nan 8.230 nan 0.000 0.431 132 A N 3.130 126.114 122.820 0.274 0.000 2.335 132 A HA 0.771 5.091 4.320 0.000 0.000 0.304 132 A C -0.427 177.221 177.584 0.106 0.000 1.118 132 A CA -0.109 52.041 52.037 0.187 0.000 0.757 132 A CB 0.841 19.996 19.000 0.257 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.167 114.554 0.049 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.615 174.700 0.010 0.000 1.034 133 T CA -0.193 61.927 62.100 0.033 0.000 1.010 133 T CB 1.865 70.749 68.868 0.027 0.000 1.068 133 T HN 1.551 nan 8.240 nan 0.000 0.481 134 A N 0.971 123.797 122.820 0.009 0.000 2.337 134 A HA 0.863 5.183 4.320 0.000 0.000 0.331 134 A C -0.056 177.524 177.584 -0.007 0.000 1.137 134 A CA -0.833 51.204 52.037 -0.000 0.000 0.807 134 A CB 1.598 20.604 19.000 0.009 0.000 1.250 134 A HN 0.914 nan 8.150 nan 0.000 0.468 135 S N -0.312 115.379 115.700 -0.016 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.956 173.624 174.600 -0.033 0.000 1.092 135 S CA -0.345 57.840 58.200 -0.026 0.000 0.980 135 S CB 1.421 64.604 63.200 -0.029 0.000 1.048 135 S HN 0.649 nan 8.310 nan 0.000 0.483 136 Q N 3.124 122.892 119.800 -0.052 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.226 176.000 -0.077 0.000 0.947 136 Q CA -1.556 54.199 55.803 -0.081 0.000 0.812 136 Q CB 1.152 29.797 28.738 -0.154 0.000 1.333 136 Q HN 0.547 nan 8.270 nan 0.000 0.430 137 P HA -0.139 nan 4.420 nan 0.000 0.223 137 P C -0.880 176.389 177.300 -0.051 0.000 1.144 137 P CA 1.017 64.089 63.100 -0.047 0.000 0.783 137 P CB 0.321 31.999 31.700 -0.037 0.000 0.771 138 D N -1.652 118.713 120.400 -0.058 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.391 176.300 -0.073 0.000 1.236 138 D CA -0.860 53.108 54.000 -0.054 0.000 0.898 138 D CB 1.166 41.944 40.800 -0.037 0.000 1.401 138 D HN -0.234 nan 8.370 nan 0.000 0.549 139 S N 0.686 116.340 115.700 -0.076 0.000 4.488 139 S HA 0.094 4.564 4.470 0.000 0.000 0.231 139 S C -0.328 174.191 174.600 -0.136 0.000 0.639 139 S CA 0.599 58.746 58.200 -0.088 0.000 1.265 139 S CB -0.944 62.224 63.200 -0.053 0.000 2.200 139 S HN 0.879 nan 8.310 nan 0.000 0.336 140 A N 4.938 127.625 122.820 -0.222 0.000 2.454 140 A HA 0.737 5.058 4.320 0.000 0.000 0.302 140 A C 0.738 178.139 177.584 -0.305 0.000 1.079 140 A CA -0.752 51.038 52.037 -0.411 0.000 0.731 140 A CB 0.936 19.358 19.000 -0.962 0.000 1.299 140 A HN 0.640 nan 8.150 nan 0.000 0.413 141 N N -0.589 117.934 118.700 -0.295 0.000 2.331 141 N HA 0.083 4.823 4.740 0.000 0.000 0.180 141 N C -0.179 175.339 175.510 0.013 0.000 1.019 141 N CA 1.872 54.867 53.050 -0.092 0.000 0.881 141 N CB -0.288 38.231 38.487 0.053 0.000 0.972 141 N HN 0.739 nan 8.380 nan 0.000 0.435 142 Y N -3.715 116.537 120.300 -0.079 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.760 175.072 175.900 -0.113 0.000 1.280 142 Y CA -1.516 56.550 58.100 -0.057 0.000 1.065 142 Y CB 0.556 39.028 38.460 0.020 0.000 1.319 142 Y HN -0.334 nan 8.280 nan 0.000 0.453 143 S N 1.670 117.548 115.700 0.297 0.000 2.422 143 S HA 0.623 5.093 4.470 0.000 0.000 0.298 143 S C -0.655 174.171 174.600 0.376 0.000 1.118 143 S CA -0.428 57.894 58.200 0.204 0.000 1.083 143 S CB -0.325 62.934 63.200 0.099 0.000 0.971 143 S HN 0.788 nan 8.310 nan 0.000 0.478 144 S N 4.495 120.434 115.700 0.398 0.000 2.669 144 S HA 0.437 4.907 4.470 0.000 0.000 0.270 144 S C -0.411 174.284 174.600 0.158 0.000 1.225 144 S CA -1.090 57.325 58.200 0.358 0.000 0.991 144 S CB 0.355 63.802 63.200 0.413 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.028 119.778 118.700 0.084 0.000 2.511 145 N HA 0.343 5.083 4.740 0.000 0.000 0.249 145 N C -1.139 174.389 175.510 0.030 0.000 0.971 145 N CA -0.389 52.689 53.050 0.047 0.000 0.938 145 N CB 0.981 39.486 38.487 0.029 0.000 1.131 145 N HN 0.442 nan 8.380 nan 0.000 0.505 146 L N 1.178 122.413 121.223 0.020 0.000 2.379 146 L HA 0.527 4.867 4.340 0.000 0.000 0.269 146 L C 0.000 176.852 176.870 -0.031 0.000 1.084 146 L CA -1.092 53.744 54.840 -0.005 0.000 0.802 146 L CB 1.490 43.539 42.059 -0.017 0.000 1.175 146 L HN 0.165 nan 8.230 nan 0.000 0.448 147 V N 2.948 122.843 119.914 -0.031 0.000 2.407 147 V HA 0.318 4.438 4.120 0.000 0.000 0.291 147 V C 0.108 176.147 176.094 -0.091 0.000 1.018 147 V CA -0.593 61.679 62.300 -0.045 0.000 0.842 147 V CB 2.068 33.924 31.823 0.055 0.000 0.996 147 V HN 0.427 nan 8.190 nan 0.000 0.426 148 V N 4.681 124.410 119.914 -0.310 0.000 2.785 148 V HA 0.447 4.567 4.120 0.000 0.000 0.300 148 V C 0.021 175.992 176.094 -0.204 0.000 1.062 148 V CA -0.355 61.745 62.300 -0.333 0.000 1.029 148 V CB 1.637 33.039 31.823 -0.702 0.000 1.024 148 V HN 0.997 nan 8.190 nan 0.000 0.477 149 Q N 2.871 122.614 119.800 -0.096 0.000 2.337 149 Q HA 0.677 5.017 4.340 0.000 0.000 0.264 149 Q C -0.963 175.042 176.000 0.009 0.000 1.007 149 Q CA -0.527 55.123 55.803 -0.255 0.000 0.727 149 Q CB 1.506 30.015 28.738 -0.381 0.000 1.256 149 Q HN 0.893 nan 8.270 nan 0.000 0.467 150 A N 5.256 128.112 122.820 0.060 0.000 2.249 150 A HA 0.665 4.985 4.320 0.000 0.000 0.314 150 A C -0.668 176.871 177.584 -0.074 0.000 1.290 150 A CA -0.668 51.410 52.037 0.067 0.000 0.893 150 A CB 0.453 19.610 19.000 0.263 0.000 1.165 150 A HN 0.900 nan 8.150 nan 0.000 0.530 151 M N 3.440 122.991 119.600 -0.082 0.000 2.321 151 M HA 0.596 5.076 4.480 0.000 0.000 0.315 151 M C -1.762 174.465 176.300 -0.121 0.000 1.052 151 M CA -0.644 54.598 55.300 -0.097 0.000 0.936 151 M CB 1.627 34.174 32.600 -0.089 0.000 1.639 151 M HN 0.626 nan 8.290 nan 0.000 0.433 152 Y N 5.525 125.697 120.300 -0.214 0.000 2.454 152 Y HA 0.538 5.088 4.550 0.000 0.000 0.345 152 Y C -1.225 174.558 175.900 -0.194 0.000 0.970 152 Y CA -0.785 57.187 58.100 -0.215 0.000 1.204 152 Y CB 0.774 39.120 38.460 -0.190 0.000 1.122 152 Y HN 0.516 nan 8.280 nan 0.000 0.514 153 V N 9.348 128.888 119.914 -0.623 0.000 2.326 153 V HA 0.205 4.325 4.120 0.000 0.000 0.249 153 V C -2.061 173.534 176.094 -0.833 0.000 1.114 153 V CA -1.800 60.147 62.300 -0.588 0.000 1.028 153 V CB -0.815 30.761 31.823 -0.410 0.000 1.170 153 V HN 0.670 nan 8.190 nan 0.000 0.494 154 P HA 0.167 nan 4.420 nan 0.000 0.267 154 P C -2.554 174.525 177.300 -0.368 0.000 1.200 154 P CA -1.428 61.266 63.100 -0.675 0.000 0.772 154 P CB -0.319 31.201 31.700 -0.299 0.000 0.855 155 P HA 0.079 nan 4.420 nan 0.000 0.263 155 P C 0.851 178.103 177.300 -0.079 0.000 1.195 155 P CA 1.041 64.075 63.100 -0.109 0.000 0.762 155 P CB -0.116 31.545 31.700 -0.064 0.000 0.799 156 G N 1.474 110.238 108.800 -0.060 0.000 2.135 156 G HA2 0.065 4.025 3.960 0.000 0.000 0.183 156 G HA3 0.065 4.025 3.960 0.000 0.000 0.183 156 G C 0.069 174.924 174.900 -0.075 0.000 1.004 156 G CA -0.120 44.949 45.100 -0.051 0.000 0.677 156 G HN 0.845 nan 8.290 nan 0.000 0.512 157 A N 0.167 122.920 122.820 -0.112 0.000 2.340 157 A HA 0.914 5.234 4.320 0.000 0.000 0.331 157 A C -2.316 175.192 177.584 -0.128 0.000 1.140 157 A CA -1.598 50.362 52.037 -0.128 0.000 0.801 157 A CB 1.186 20.070 19.000 -0.194 0.000 1.234 157 A HN 0.147 nan 8.150 nan 0.000 0.469 158 P HA 0.087 nan 4.420 nan 0.000 0.261 158 P C -0.661 176.497 177.300 -0.236 0.000 1.203 158 P CA 0.261 63.294 63.100 -0.111 0.000 0.767 158 P CB -0.145 31.544 31.700 -0.019 0.000 0.785 159 N N 4.540 123.125 118.700 -0.192 0.000 2.497 159 N HA 0.172 4.912 4.740 0.000 0.000 0.271 159 N C -2.183 173.167 175.510 -0.267 0.000 1.142 159 N CA -1.309 51.616 53.050 -0.208 0.000 0.965 159 N CB 0.064 38.490 38.487 -0.101 0.000 1.077 159 N HN 0.308 nan 8.380 nan 0.000 0.462 160 P HA 0.023 nan 4.420 nan 0.000 0.263 160 P C -0.234 177.018 177.300 -0.079 0.000 1.195 160 P CA 0.175 62.971 63.100 -0.507 0.000 0.762 160 P CB 1.003 32.133 31.700 -0.951 0.000 0.799 161 K N 1.581 121.917 120.400 -0.107 0.000 2.168 161 K HA 0.071 4.391 4.320 0.000 0.000 0.201 161 K C 0.928 177.592 176.600 0.106 0.000 1.049 161 K CA 0.908 57.240 56.287 0.076 0.000 0.974 161 K CB 0.352 32.849 32.500 -0.004 0.000 0.792 161 K HN 0.491 nan 8.250 nan 0.000 0.463 162 E N -1.458 118.689 120.200 -0.089 0.000 2.469 162 E HA 0.150 4.500 4.350 0.000 0.000 0.246 162 E C -0.161 176.440 176.600 0.001 0.000 0.969 162 E CA -0.666 55.682 56.400 -0.088 0.000 0.881 162 E CB 0.571 30.175 29.700 -0.161 0.000 1.320 162 E HN 0.270 nan 8.360 nan 0.000 0.421 163 W N -0.025 121.375 121.300 0.165 0.000 3.177 163 W HA 0.305 4.965 4.660 0.000 0.000 0.309 163 W C -0.084 176.168 176.519 -0.444 0.000 1.224 163 W CA 0.147 57.371 57.345 -0.200 0.000 1.718 163 W CB 0.553 29.996 29.460 -0.028 0.000 1.078 163 W HN 0.339 nan 8.180 nan 0.000 0.618 164 D N 1.342 121.266 120.400 -0.793 0.000 2.865 164 D HA 0.096 4.736 4.640 0.000 0.000 0.347 164 D C -0.421 175.754 176.300 -0.209 0.000 1.498 164 D CA -0.128 53.400 54.000 -0.787 0.000 0.787 164 D CB -0.007 40.030 40.800 -1.272 0.000 1.190 164 D HN -0.272 nan 8.370 nan 0.000 0.445 165 D N -0.823 119.656 120.400 0.133 0.000 2.223 165 D HA -0.071 4.569 4.640 0.000 0.000 0.250 165 D C 1.324 177.651 176.300 0.045 0.000 1.287 165 D CA 0.175 54.193 54.000 0.029 0.000 0.977 165 D CB 0.347 41.015 40.800 -0.219 0.000 1.177 165 D HN 0.306 nan 8.370 nan 0.000 0.536 166 Y N -2.640 117.649 120.300 -0.018 0.000 2.497 166 Y HA 0.153 4.703 4.550 0.000 0.000 0.265 166 Y C 1.901 177.765 175.900 -0.061 0.000 1.111 166 Y CA 0.808 58.891 58.100 -0.029 0.000 1.288 166 Y CB -1.049 37.383 38.460 -0.046 0.000 1.082 166 Y HN 0.219 nan 8.280 nan 0.000 0.536 167 T N -3.209 110.863 114.554 -0.804 0.000 2.821 167 T HA -0.207 4.143 4.350 0.000 0.000 0.267 167 T C 1.226 175.656 174.700 -0.449 0.000 1.046 167 T CA 1.180 62.834 62.100 -0.744 0.000 1.139 167 T CB -0.997 67.255 68.868 -1.027 0.000 0.871 167 T HN 0.565 nan 8.240 nan 0.000 0.454 168 W N 2.180 123.345 121.300 -0.226 0.000 2.538 168 W HA 0.118 4.778 4.660 0.000 0.000 0.254 168 W C 2.633 179.139 176.519 -0.022 0.000 1.249 168 W CA -0.030 57.242 57.345 -0.121 0.000 1.253 168 W CB -0.430 28.952 29.460 -0.129 0.000 1.130 168 W HN 0.335 nan 8.180 nan 0.000 0.618 169 Q N 0.569 120.451 119.800 0.136 0.000 2.170 169 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 169 Q C 1.569 177.637 176.000 0.113 0.000 0.976 169 Q CA 1.466 57.346 55.803 0.127 0.000 0.858 169 Q CB -0.487 28.313 28.738 0.104 0.000 0.907 169 Q HN 0.155 nan 8.270 nan 0.000 0.433 170 S N -0.516 115.215 115.700 0.051 0.000 3.245 170 S HA -0.247 4.223 4.470 0.000 0.000 0.306 170 S C 0.506 175.139 174.600 0.056 0.000 0.878 170 S CA 0.194 58.407 58.200 0.023 0.000 1.354 170 S CB -0.741 62.479 63.200 0.033 0.000 0.969 170 S HN 0.446 nan 8.310 nan 0.000 0.493 171 A N 2.515 125.360 122.820 0.041 0.000 2.178 171 A HA 0.445 4.765 4.320 0.000 0.000 0.211 171 A C 2.101 179.702 177.584 0.028 0.000 1.157 171 A CA 0.858 52.920 52.037 0.041 0.000 0.780 171 A CB -0.020 19.002 19.000 0.036 0.000 0.828 171 A HN 0.956 nan 8.150 nan 0.000 0.476 172 S N -0.697 115.012 115.700 0.016 0.000 2.728 172 S HA 0.182 4.652 4.470 0.000 0.000 0.257 172 S C -0.194 174.409 174.600 0.005 0.000 1.060 172 S CA -0.459 57.747 58.200 0.009 0.000 1.126 172 S CB 0.049 63.249 63.200 -0.001 0.000 1.099 172 S HN 0.477 nan 8.310 nan 0.000 0.617 173 N N 3.404 122.103 118.700 -0.003 0.000 2.422 173 N HA 0.379 5.119 4.740 0.000 0.000 0.266 173 N C -2.981 172.535 175.510 0.011 0.000 1.007 173 N CA -1.628 51.417 53.050 -0.009 0.000 0.941 173 N CB 0.996 39.444 38.487 -0.066 0.000 1.115 173 N HN 0.071 nan 8.380 nan 0.000 0.492 174 P HA 0.100 nan 4.420 nan 0.000 0.263 174 P C -0.827 176.446 177.300 -0.045 0.000 1.195 174 P CA 0.187 63.281 63.100 -0.011 0.000 0.762 174 P CB 0.585 32.262 31.700 -0.039 0.000 0.799 175 S N 1.474 117.155 115.700 -0.032 0.000 2.549 175 S HA 0.571 5.041 4.470 0.000 0.000 0.280 175 S C -0.982 173.588 174.600 -0.049 0.000 1.109 175 S CA -0.709 57.444 58.200 -0.078 0.000 0.905 175 S CB 2.115 65.280 63.200 -0.057 0.000 1.081 175 S HN 0.356 nan 8.310 nan 0.000 0.477 176 V N 2.938 122.776 119.914 -0.127 0.000 2.656 176 V HA 0.766 4.886 4.120 0.000 0.000 0.307 176 V C -2.122 173.982 176.094 0.017 0.000 1.051 176 V CA -0.668 61.660 62.300 0.048 0.000 0.893 176 V CB 1.183 33.039 31.823 0.054 0.000 0.999 176 V HN 0.765 nan 8.190 nan 0.000 0.426 177 F N 8.402 128.510 119.950 0.263 0.000 2.427 177 F HA 0.769 5.296 4.527 0.000 0.000 0.348 177 F C -0.217 175.781 175.800 0.330 0.000 1.125 177 F CA -0.687 57.462 58.000 0.248 0.000 0.989 177 F CB 1.468 40.548 39.000 0.133 0.000 1.165 177 F HN 0.622 nan 8.300 nan 0.000 0.442 178 F N 0.096 120.189 119.950 0.238 0.000 2.629 178 F HA 0.727 5.254 4.527 0.000 0.000 0.316 178 F C -1.076 174.817 175.800 0.156 0.000 1.081 178 F CA -1.857 56.253 58.000 0.183 0.000 0.954 178 F CB 1.250 40.350 39.000 0.166 0.000 1.337 178 F HN 0.096 nan 8.300 nan 0.000 0.474 179 K N 1.589 122.070 120.400 0.134 0.000 2.174 179 K HA 0.518 4.838 4.320 0.000 0.000 0.275 179 K C -0.823 175.783 176.600 0.011 0.000 1.015 179 K CA -0.948 55.350 56.287 0.017 0.000 0.933 179 K CB 2.068 34.621 32.500 0.088 0.000 1.025 179 K HN 0.552 nan 8.250 nan 0.000 0.463 180 V N 2.083 121.963 119.914 -0.057 0.000 2.673 180 V HA 0.074 4.194 4.120 0.000 0.000 0.303 180 V C 1.403 177.539 176.094 0.069 0.000 1.046 180 V CA 1.624 63.921 62.300 -0.005 0.000 1.126 180 V CB 0.459 32.266 31.823 -0.025 0.000 0.934 180 V HN 1.193 nan 8.190 nan 0.000 0.487 181 G N 3.761 112.624 108.800 0.105 0.000 2.279 181 G HA2 -0.182 3.778 3.960 0.000 0.000 0.223 181 G HA3 -0.182 3.778 3.960 0.000 0.000 0.223 181 G C 0.031 175.006 174.900 0.125 0.000 1.015 181 G CA 0.134 45.291 45.100 0.094 0.000 0.621 181 G HN 0.644 nan 8.290 nan 0.000 0.506 182 D N -0.003 120.509 120.400 0.188 0.000 2.466 182 D HA 0.689 5.329 4.640 0.000 0.000 0.262 182 D C 0.209 176.676 176.300 0.278 0.000 1.177 182 D CA 0.450 54.579 54.000 0.215 0.000 1.035 182 D CB 1.247 42.196 40.800 0.248 0.000 1.105 182 D HN 0.091 nan 8.370 nan 0.000 0.551 183 T N -0.812 113.841 114.554 0.165 0.000 2.893 183 T HA 0.523 4.873 4.350 0.000 0.000 0.291 183 T C -0.931 173.682 174.700 -0.145 0.000 1.028 183 T CA -0.574 61.528 62.100 0.002 0.000 0.995 183 T CB 0.957 69.816 68.868 -0.015 0.000 1.051 183 T HN 0.248 nan 8.240 nan 0.000 0.470 184 S N 2.723 118.158 115.700 -0.442 0.000 2.532 184 S HA 0.856 5.326 4.470 0.000 0.000 0.301 184 S C -0.806 173.749 174.600 -0.075 0.000 1.083 184 S CA -0.780 57.205 58.200 -0.358 0.000 1.025 184 S CB 1.375 64.044 63.200 -0.884 0.000 1.056 184 S HN 0.856 nan 8.310 nan 0.000 0.494 185 R N 2.200 122.757 120.500 0.095 0.000 2.604 185 R HA 0.726 5.067 4.340 0.000 0.000 0.270 185 R C -1.458 174.988 176.300 0.243 0.000 1.052 185 R CA -0.564 55.569 56.100 0.055 0.000 0.902 185 R CB 0.945 31.234 30.300 -0.019 0.000 1.233 185 R HN 0.854 nan 8.270 nan 0.000 0.455 186 F N -0.296 119.687 119.950 0.056 0.000 3.250 186 F HA 0.739 5.266 4.527 0.000 0.000 0.326 186 F C -1.554 174.289 175.800 0.072 0.000 1.154 186 F CA -0.451 57.587 58.000 0.064 0.000 0.870 186 F CB 0.826 39.874 39.000 0.081 0.000 1.476 186 F HN 0.644 nan 8.300 nan 0.000 0.491 187 S N 0.650 116.567 115.700 0.362 0.000 2.579 187 S HA 0.833 5.303 4.470 0.000 0.000 0.272 187 S C -1.678 173.117 174.600 0.326 0.000 1.141 187 S CA -0.114 58.189 58.200 0.171 0.000 0.843 187 S CB 1.478 64.692 63.200 0.023 0.000 1.122 187 S HN 2.247 nan 8.310 nan 0.000 0.468 188 V N 0.443 120.493 119.914 0.225 0.000 2.789 188 V HA 0.857 4.977 4.120 0.000 0.000 0.311 188 V C -2.959 173.254 176.094 0.197 0.000 1.073 188 V CA -2.347 60.102 62.300 0.248 0.000 0.921 188 V CB 1.986 33.995 31.823 0.309 0.000 1.009 188 V HN 0.894 nan 8.190 nan 0.000 0.426 189 P HA 0.144 nan 4.420 nan 0.000 0.274 189 P C -1.143 176.281 177.300 0.206 0.000 1.256 189 P CA -0.077 63.126 63.100 0.171 0.000 0.795 189 P CB 0.254 32.022 31.700 0.112 0.000 1.038 190 Y N 1.540 121.896 120.300 0.094 0.000 2.697 190 Y HA 0.172 4.722 4.550 0.000 0.000 0.349 190 Y C 0.807 176.723 175.900 0.027 0.000 1.120 190 Y CA -0.272 57.855 58.100 0.045 0.000 1.468 190 Y CB -0.160 38.230 38.460 -0.116 0.000 1.182 190 Y HN 0.100 nan 8.280 nan 0.000 0.525 191 V N 5.954 125.701 119.914 -0.278 0.000 3.252 191 V HA 0.483 4.603 4.120 0.000 0.000 0.350 191 V C 0.835 176.660 176.094 -0.448 0.000 1.329 191 V CA 0.283 62.391 62.300 -0.320 0.000 1.258 191 V CB -1.156 30.598 31.823 -0.114 0.000 1.208 191 V HN 0.940 nan 8.190 nan 0.000 0.462 192 G N -0.353 107.808 108.800 -1.066 0.000 2.483 192 G HA2 0.364 4.324 3.960 0.000 0.000 0.248 192 G HA3 0.364 4.324 3.960 0.000 0.000 0.248 192 G C 0.531 175.174 174.900 -0.428 0.000 1.248 192 G CA -0.389 44.343 45.100 -0.614 0.000 0.838 192 G HN 0.381 nan 8.290 nan 0.000 0.566 193 L N 1.077 122.205 121.223 -0.159 0.000 2.044 193 L HA 0.057 4.397 4.340 0.000 0.000 0.205 193 L C 2.374 179.203 176.870 -0.067 0.000 1.075 193 L CA 1.196 55.971 54.840 -0.109 0.000 0.747 193 L CB -0.463 41.551 42.059 -0.074 0.000 0.903 193 L HN 0.637 nan 8.230 nan 0.000 0.435 194 A N -0.926 121.881 122.820 -0.023 0.000 2.445 194 A HA 0.161 4.481 4.320 0.000 0.000 0.270 194 A C 1.532 179.147 177.584 0.051 0.000 1.495 194 A CA 0.173 52.202 52.037 -0.014 0.000 0.840 194 A CB 0.150 19.127 19.000 -0.037 0.000 1.472 194 A HN 0.111 nan 8.150 nan 0.000 0.541 195 S N -1.003 114.667 115.700 -0.048 0.000 2.527 195 S HA 0.449 4.919 4.470 0.000 0.000 0.222 195 S C 0.459 174.927 174.600 -0.221 0.000 0.985 195 S CA 0.707 58.845 58.200 -0.104 0.000 0.921 195 S CB -0.291 62.767 63.200 -0.236 0.000 0.772 195 S HN 1.291 nan 8.310 nan 0.000 0.529 196 A N 0.160 122.883 122.820 -0.162 0.000 2.597 196 A HA 0.623 4.943 4.320 0.000 0.000 0.292 196 A C -1.925 175.669 177.584 0.016 0.000 1.057 196 A CA -0.829 51.059 52.037 -0.248 0.000 0.674 196 A CB 0.381 19.261 19.000 -0.200 0.000 1.278 196 A HN 0.106 nan 8.150 nan 0.000 0.416 197 Y N 1.608 121.984 120.300 0.127 0.000 2.442 197 Y HA 0.199 4.749 4.550 0.000 0.000 0.330 197 Y C 1.025 177.045 175.900 0.199 0.000 1.129 197 Y CA -0.392 57.784 58.100 0.127 0.000 1.365 197 Y CB 0.540 39.013 38.460 0.022 0.000 1.233 197 Y HN 0.567 nan 8.280 nan 0.000 0.529 198 N N 2.685 121.590 118.700 0.342 0.000 2.406 198 N HA 0.049 4.789 4.740 0.000 0.000 0.251 198 N C -0.004 175.591 175.510 0.143 0.000 1.069 198 N CA -0.113 53.131 53.050 0.323 0.000 0.947 198 N CB 0.901 39.547 38.487 0.265 0.000 1.111 198 N HN 0.746 nan 8.380 nan 0.000 0.497 199 C N 2.841 122.198 119.300 0.095 0.000 2.448 199 C HA 0.105 4.565 4.460 0.000 0.000 0.280 199 C C 0.368 174.920 174.990 -0.731 0.000 1.398 199 C CA 0.554 59.431 59.018 -0.235 0.000 1.774 199 C CB -1.115 26.568 27.740 -0.095 0.000 1.888 199 C HN 0.567 nan 8.230 nan 0.000 0.519 200 F N -2.058 117.934 119.950 0.070 0.000 2.619 200 F HA 0.490 5.017 4.527 0.000 0.000 0.308 200 F C -0.671 175.211 175.800 0.137 0.000 1.097 200 F CA -1.005 57.029 58.000 0.055 0.000 0.953 200 F CB 1.281 40.285 39.000 0.006 0.000 1.287 200 F HN -0.110 nan 8.300 nan 0.000 0.446 201 Y N 1.975 122.329 120.300 0.091 0.000 2.287 201 Y HA 0.303 4.853 4.550 0.000 0.000 0.325 201 Y C -1.248 174.573 175.900 -0.132 0.000 1.139 201 Y CA -1.538 56.567 58.100 0.009 0.000 1.167 201 Y CB 1.055 39.502 38.460 -0.021 0.000 1.158 201 Y HN 0.603 nan 8.280 nan 0.000 0.434 202 D N 4.004 124.155 120.400 -0.415 0.000 2.631 202 D HA 0.545 5.185 4.640 0.000 0.000 0.227 202 D C 0.083 176.047 176.300 -0.559 0.000 1.146 202 D CA 0.753 54.554 54.000 -0.333 0.000 1.009 202 D CB -0.169 40.599 40.800 -0.054 0.000 1.057 202 D HN 0.851 nan 8.370 nan 0.000 0.509 203 G N 0.587 108.755 108.800 -1.054 0.000 2.554 203 G HA2 0.469 4.429 3.960 0.000 0.000 0.306 203 G HA3 0.469 4.429 3.960 0.000 0.000 0.306 203 G C -1.799 172.687 174.900 -0.689 0.000 1.320 203 G CA -0.770 43.807 45.100 -0.872 0.000 0.800 203 G HN 0.151 nan 8.290 nan 0.000 0.481 204 Y N -0.879 119.534 120.300 0.189 0.000 2.665 204 Y HA 0.484 5.034 4.550 0.000 0.000 0.336 204 Y C 1.781 177.901 175.900 0.366 0.000 1.085 204 Y CA -0.105 58.188 58.100 0.320 0.000 1.096 204 Y CB 2.039 40.628 38.460 0.214 0.000 1.301 204 Y HN 0.642 nan 8.280 nan 0.000 0.493 205 S N -0.153 115.846 115.700 0.499 0.000 2.356 205 S HA -0.108 4.362 4.470 0.000 0.000 0.223 205 S C 0.247 175.077 174.600 0.383 0.000 1.032 205 S CA 1.879 60.289 58.200 0.349 0.000 1.005 205 S CB -0.620 62.733 63.200 0.255 0.000 0.867 205 S HN 0.863 nan 8.310 nan 0.000 0.449 206 H N -0.799 118.383 119.070 0.187 0.000 2.990 206 H HA 0.455 5.011 4.556 0.000 0.000 0.336 206 H C -2.007 173.375 175.328 0.089 0.000 1.306 206 H CA -1.284 54.838 56.048 0.123 0.000 1.118 206 H CB -0.209 29.598 29.762 0.074 0.000 1.856 206 H HN -0.035 nan 8.280 nan 0.000 0.538 207 D N 1.475 121.822 120.400 -0.087 0.000 2.662 207 D HA 0.090 4.730 4.640 0.000 0.000 0.228 207 D C -0.473 175.596 176.300 -0.385 0.000 1.093 207 D CA 0.728 54.615 54.000 -0.189 0.000 1.075 207 D CB -0.111 40.646 40.800 -0.071 0.000 1.122 207 D HN 0.411 nan 8.370 nan 0.000 0.475 208 D N -0.905 119.130 120.400 -0.608 0.000 2.384 208 D HA 0.469 5.110 4.640 0.000 0.000 0.250 208 D C 0.464 176.552 176.300 -0.354 0.000 1.029 208 D CA -0.796 52.889 54.000 -0.524 0.000 0.990 208 D CB 1.419 41.826 40.800 -0.654 0.000 1.175 208 D HN 0.056 nan 8.370 nan 0.000 0.532 209 A N 0.685 123.365 122.820 -0.232 0.000 2.348 209 A HA 0.170 4.490 4.320 0.000 0.000 0.224 209 A C 0.876 178.375 177.584 -0.141 0.000 1.227 209 A CA 0.139 52.063 52.037 -0.188 0.000 0.885 209 A CB 0.163 19.090 19.000 -0.122 0.000 0.933 209 A HN 0.474 nan 8.150 nan 0.000 0.506 210 E N -1.045 119.088 120.200 -0.111 0.000 2.603 210 E HA 0.062 4.412 4.350 0.000 0.000 0.224 210 E C 0.100 176.710 176.600 0.017 0.000 0.896 210 E CA 0.098 56.476 56.400 -0.037 0.000 1.224 210 E CB 0.162 29.858 29.700 -0.008 0.000 1.206 210 E HN 0.287 nan 8.360 nan 0.000 0.576 211 T N 2.030 116.589 114.554 0.009 0.000 2.946 211 T HA -0.019 4.331 4.350 0.000 0.000 0.311 211 T C 0.552 175.399 174.700 0.244 0.000 1.063 211 T CA 0.116 62.305 62.100 0.148 0.000 1.139 211 T CB 0.512 69.500 68.868 0.200 0.000 0.994 211 T HN -0.110 nan 8.240 nan 0.000 0.547 212 Q N 1.753 121.721 119.800 0.280 0.000 2.614 212 Q HA 0.117 4.457 4.340 0.000 0.000 0.244 212 Q C -0.837 175.476 176.000 0.521 0.000 1.097 212 Q CA 0.339 56.332 55.803 0.317 0.000 0.986 212 Q CB 0.359 29.222 28.738 0.208 0.000 1.308 212 Q HN 0.753 nan 8.270 nan 0.000 0.546 213 Y N -1.219 119.219 120.300 0.231 0.000 2.406 213 Y HA 0.516 5.066 4.550 0.000 0.000 0.340 213 Y C 0.056 175.964 175.900 0.012 0.000 0.975 213 Y CA 0.620 58.733 58.100 0.021 0.000 1.056 213 Y CB 1.251 39.741 38.460 0.050 0.000 1.210 213 Y HN 0.781 nan 8.280 nan 0.000 0.448 214 G N 4.570 113.019 108.800 -0.584 0.000 2.250 214 G HA2 -0.125 3.835 3.960 0.000 0.000 0.252 214 G HA3 -0.125 3.835 3.960 0.000 0.000 0.252 214 G C -0.215 174.705 174.900 0.033 0.000 1.325 214 G CA -0.272 44.578 45.100 -0.416 0.000 1.091 214 G HN 1.279 nan 8.290 nan 0.000 0.476 215 I N -0.254 120.325 120.570 0.015 0.000 3.462 215 I HA 0.172 4.342 4.170 0.000 0.000 0.290 215 I C 2.446 178.555 176.117 -0.013 0.000 1.236 215 I CA 1.973 63.286 61.300 0.021 0.000 1.418 215 I CB -0.042 37.948 38.000 -0.017 0.000 1.102 215 I HN 0.826 nan 8.210 nan 0.000 0.441 216 T N -0.311 114.241 114.554 -0.004 0.000 2.969 216 T HA -0.164 4.186 4.350 0.000 0.000 0.271 216 T C 1.690 176.401 174.700 0.018 0.000 1.127 216 T CA 1.724 63.826 62.100 0.004 0.000 1.102 216 T CB -0.661 68.218 68.868 0.018 0.000 0.855 216 T HN 0.370 nan 8.240 nan 0.000 0.536 217 V N -1.095 118.837 119.914 0.030 0.000 3.471 217 V HA 0.391 4.511 4.120 0.000 0.000 0.258 217 V C 1.883 177.977 176.094 0.000 0.000 1.192 217 V CA 0.434 62.759 62.300 0.042 0.000 1.116 217 V CB 0.086 31.975 31.823 0.111 0.000 0.792 217 V HN 0.453 nan 8.190 nan 0.000 0.459 218 L N 0.553 121.738 121.223 -0.063 0.000 2.253 218 L HA 0.415 4.755 4.340 0.000 0.000 0.205 218 L C 0.855 177.692 176.870 -0.055 0.000 1.078 218 L CA 0.987 55.747 54.840 -0.133 0.000 0.805 218 L CB -0.234 41.650 42.059 -0.291 0.000 0.963 218 L HN 0.309 nan 8.230 nan 0.000 0.459 219 N N 0.168 118.846 118.700 -0.038 0.000 3.034 219 N HA 0.105 4.845 4.740 0.000 0.000 0.265 219 N C -0.920 174.593 175.510 0.006 0.000 1.166 219 N CA 0.002 53.026 53.050 -0.043 0.000 1.081 219 N CB -0.290 38.152 38.487 -0.074 0.000 1.378 219 N HN 0.199 nan 8.380 nan 0.000 0.520 220 H N 1.343 120.365 119.070 -0.080 0.000 2.423 220 H HA 0.241 4.797 4.556 0.000 0.000 0.237 220 H C -0.312 174.970 175.328 -0.075 0.000 1.391 220 H CA -0.666 55.334 56.048 -0.079 0.000 1.453 220 H CB 0.047 29.769 29.762 -0.066 0.000 1.484 220 H HN 0.199 nan 8.280 nan 0.000 0.505 221 M N 2.083 121.565 119.600 -0.197 0.000 2.866 221 M HA 0.406 4.886 4.480 0.000 0.000 0.319 221 M C 0.731 176.967 176.300 -0.106 0.000 1.244 221 M CA -0.071 55.113 55.300 -0.193 0.000 0.974 221 M CB -0.038 32.502 32.600 -0.099 0.000 1.291 221 M HN 0.656 nan 8.290 nan 0.000 0.513 222 G N 2.228 110.944 108.800 -0.140 0.000 2.601 222 G HA2 -0.231 3.729 3.960 0.000 0.000 0.261 222 G HA3 -0.231 3.729 3.960 0.000 0.000 0.261 222 G C -0.394 174.387 174.900 -0.199 0.000 1.289 222 G CA 0.021 45.016 45.100 -0.174 0.000 0.920 222 G HN 0.953 nan 8.290 nan 0.000 0.571 223 S N -1.908 113.626 115.700 -0.277 0.000 2.618 223 S HA 0.733 5.203 4.470 0.000 0.000 0.277 223 S C -0.537 173.906 174.600 -0.262 0.000 1.138 223 S CA 0.250 58.278 58.200 -0.287 0.000 0.844 223 S CB 2.151 65.229 63.200 -0.205 0.000 1.127 223 S HN 1.580 nan 8.310 nan 0.000 0.474 224 M N 2.004 121.454 119.600 -0.249 0.000 2.318 224 M HA 0.753 5.233 4.480 0.000 0.000 0.347 224 M C -0.745 175.397 176.300 -0.263 0.000 1.175 224 M CA -0.223 54.942 55.300 -0.225 0.000 1.075 224 M CB 1.414 33.900 32.600 -0.190 0.000 1.614 224 M HN 1.037 nan 8.290 nan 0.000 0.456 225 A N 4.659 127.283 122.820 -0.326 0.000 2.343 225 A HA 0.790 5.110 4.320 0.000 0.000 0.308 225 A C -1.659 175.874 177.584 -0.085 0.000 1.092 225 A CA -0.570 51.409 52.037 -0.097 0.000 0.751 225 A CB 0.567 19.584 19.000 0.028 0.000 1.203 225 A HN 0.788 nan 8.150 nan 0.000 0.452 226 F N 1.213 121.432 119.950 0.447 0.000 2.483 226 F HA 0.895 5.422 4.527 0.000 0.000 0.329 226 F C 0.726 176.750 175.800 0.374 0.000 1.064 226 F CA -0.468 57.753 58.000 0.367 0.000 0.986 226 F CB 1.918 41.081 39.000 0.272 0.000 1.218 226 F HN 0.834 nan 8.300 nan 0.000 0.484 227 R N 0.457 121.161 120.500 0.340 0.000 2.753 227 R HA 0.533 4.873 4.340 0.000 0.000 0.272 227 R C -2.517 173.775 176.300 -0.013 0.000 1.034 227 R CA -0.802 55.345 56.100 0.078 0.000 0.869 227 R CB 0.828 30.871 30.300 -0.427 0.000 1.264 227 R HN 0.655 nan 8.270 nan 0.000 0.481 228 I N 3.492 124.045 120.570 -0.029 0.000 2.321 228 I HA 0.157 4.327 4.170 0.000 0.000 0.291 228 I C 1.350 177.486 176.117 0.031 0.000 0.998 228 I CA -0.836 60.442 61.300 -0.036 0.000 1.227 228 I CB 1.963 39.918 38.000 -0.074 0.000 1.368 228 I HN 0.552 nan 8.210 nan 0.000 0.466 229 V N 5.538 125.493 119.914 0.068 0.000 2.343 229 V HA -0.230 3.890 4.120 0.000 0.000 0.247 229 V C 0.911 177.131 176.094 0.209 0.000 1.051 229 V CA 1.328 63.721 62.300 0.155 0.000 1.036 229 V CB -0.886 31.035 31.823 0.163 0.000 0.654 229 V HN 0.762 nan 8.190 nan 0.000 0.451 230 N N 0.917 119.677 118.700 0.099 0.000 2.395 230 N HA 0.026 4.766 4.740 0.000 0.000 0.246 230 N C 0.330 175.866 175.510 0.043 0.000 1.246 230 N CA 0.176 53.263 53.050 0.062 0.000 0.879 230 N CB 0.236 38.726 38.487 0.005 0.000 1.098 230 N HN 0.369 nan 8.380 nan 0.000 0.444 231 E N 0.598 120.833 120.200 0.058 0.000 2.816 231 E HA 0.008 4.358 4.350 0.000 0.000 0.260 231 E C -0.138 176.393 176.600 -0.115 0.000 1.414 231 E CA -0.104 56.304 56.400 0.013 0.000 1.074 231 E CB 0.116 29.826 29.700 0.017 0.000 1.123 231 E HN 0.726 nan 8.360 nan 0.000 0.664 232 H N -1.158 117.826 119.070 -0.142 0.000 2.473 232 H HA 0.331 4.887 4.556 0.000 0.000 0.327 232 H C -0.435 174.810 175.328 -0.138 0.000 1.105 232 H CA -0.742 55.199 56.048 -0.178 0.000 1.280 232 H CB 0.792 30.435 29.762 -0.198 0.000 1.450 232 H HN 0.073 nan 8.280 nan 0.000 0.492 233 D N 1.958 122.260 120.400 -0.163 0.000 2.478 233 D HA -0.024 4.616 4.640 0.000 0.000 0.274 233 D C 1.084 177.298 176.300 -0.144 0.000 1.234 233 D CA -0.503 53.373 54.000 -0.208 0.000 1.069 233 D CB 0.875 41.471 40.800 -0.341 0.000 1.113 233 D HN 0.894 nan 8.370 nan 0.000 0.571 234 E N -0.502 119.596 120.200 -0.171 0.000 2.072 234 E HA -0.125 4.225 4.350 0.000 0.000 0.191 234 E C 0.698 177.215 176.600 -0.139 0.000 0.985 234 E CA 0.777 57.128 56.400 -0.081 0.000 0.801 234 E CB 0.144 29.827 29.700 -0.028 0.000 0.750 234 E HN 0.480 nan 8.360 nan 0.000 0.452 235 H N -0.536 118.469 119.070 -0.107 0.000 2.497 235 H HA 0.419 4.975 4.556 0.000 0.000 0.331 235 H C -0.304 174.972 175.328 -0.087 0.000 1.457 235 H CA -0.659 55.320 56.048 -0.114 0.000 1.459 235 H CB 0.509 30.169 29.762 -0.170 0.000 1.728 235 H HN -0.151 nan 8.280 nan 0.000 0.691 236 K N 0.005 120.475 120.400 0.117 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.497 176.600 0.118 0.000 0.955 236 K CA -0.570 55.736 56.287 0.031 0.000 0.855 236 K CB 1.490 33.985 32.500 -0.008 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.821 114.554 0.049 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.464 174.700 -0.005 0.000 1.000 237 T CA -0.686 61.447 62.100 0.055 0.000 0.989 237 T CB 0.904 69.819 68.868 0.079 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.601 124.816 121.223 -0.013 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.521 176.870 -0.030 0.000 1.046 238 L CA -0.314 54.508 54.840 -0.030 0.000 0.805 238 L CB 1.413 43.452 42.059 -0.033 0.000 1.193 238 L HN 0.420 nan 8.230 nan 0.000 0.426 239 V N 3.790 123.681 119.914 -0.039 0.000 2.448 239 V HA 0.487 4.607 4.120 0.000 0.000 0.295 239 V C -0.195 175.861 176.094 -0.062 0.000 1.025 239 V CA -0.923 61.352 62.300 -0.041 0.000 0.859 239 V CB 1.892 33.691 31.823 -0.040 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.217 125.577 120.400 -0.066 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.318 176.600 -0.122 0.000 0.947 240 K CA -0.471 55.753 56.287 -0.105 0.000 0.819 240 K CB 1.339 33.784 32.500 -0.091 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.957 120.570 -0.222 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.889 176.117 -0.301 0.000 0.991 241 I CA -0.742 60.393 61.300 -0.276 0.000 1.227 241 I CB 1.470 39.113 38.000 -0.596 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.184 125.585 120.500 -0.165 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.223 174.951 176.300 -0.211 0.000 0.950 242 R CA -0.677 55.277 56.100 -0.243 0.000 0.837 242 R CB 2.110 32.334 30.300 -0.126 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.951 124.667 119.914 -0.329 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.252 176.094 -0.277 0.000 1.036 243 V CA -0.535 61.689 62.300 -0.127 0.000 0.889 243 V CB 0.626 32.381 31.823 -0.113 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.831 120.300 0.112 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.280 175.900 0.143 0.000 1.067 244 Y CA -0.541 57.607 58.100 0.080 0.000 1.114 244 Y CB 1.324 39.782 38.460 -0.004 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.908 119.070 0.073 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.744 175.328 -0.207 0.000 1.074 245 H CA -0.975 54.977 56.048 -0.161 0.000 1.203 245 H CB 1.561 31.272 29.762 -0.086 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.546 120.500 -0.812 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.683 176.300 -0.823 0.000 0.955 246 R CA -0.726 55.020 56.100 -0.591 0.000 0.853 246 R CB 1.197 31.265 30.300 -0.387 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.206 122.820 -0.631 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.685 177.584 -0.388 0.000 1.113 247 A CA -0.317 51.356 52.037 -0.607 0.000 0.790 247 A CB 0.315 18.782 19.000 -0.889 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.661 120.400 -0.330 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.431 176.600 -0.437 0.000 0.933 248 K CA -0.913 55.092 56.287 -0.470 0.000 0.798 248 K CB 1.129 33.241 32.500 -0.647 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.098 119.070 0.009 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.624 175.328 0.035 0.000 1.301 249 H CA -0.122 55.936 56.048 0.017 0.000 1.190 249 H CB -1.655 28.126 29.762 0.030 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.769 119.914 0.093 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.828 176.094 -0.072 0.000 1.055 250 V CA 0.313 62.655 62.300 0.070 0.000 1.050 250 V CB 1.701 33.526 31.823 0.003 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.238 120.200 -0.151 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.124 176.600 -0.744 0.000 0.890 251 E CA -0.492 55.600 56.400 -0.513 0.000 0.770 251 E CB 1.895 31.299 29.700 -0.493 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.781 122.820 -0.930 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.703 177.584 -0.614 0.000 1.068 252 A CA -0.648 50.958 52.037 -0.719 0.000 0.744 252 A CB 1.050 19.310 19.000 -1.234 0.000 1.239 252 A HN 0.566 nan 8.150 nan 0.000 0.435 253 W N 1.775 123.120 121.300 0.076 0.000 2.781 253 W HA 0.485 5.145 4.660 0.000 0.000 0.345 253 W C -0.292 176.374 176.519 0.246 0.000 1.085 253 W CA -0.786 56.662 57.345 0.172 0.000 1.198 253 W CB 1.143 30.753 29.460 0.249 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.659 122.487 120.570 0.430 0.000 7.874 254 I HA -0.216 3.954 4.170 0.000 0.000 0.126 254 I C -2.195 174.081 176.117 0.266 0.000 1.833 254 I CA -0.291 61.185 61.300 0.295 0.000 2.070 254 I CB -1.857 36.282 38.000 0.233 0.000 3.702 254 I HN -0.039 nan 8.210 nan 0.000 0.179 255 P HA 0.293 nan 4.420 nan 0.000 0.269 255 P C -0.158 177.161 177.300 0.032 0.000 1.215 255 P CA 0.191 63.379 63.100 0.147 0.000 0.780 255 P CB 0.833 32.601 31.700 0.112 0.000 0.898 256 R N 0.772 121.244 120.500 -0.047 0.000 2.905 256 R HA 0.801 5.141 4.340 0.000 0.000 0.260 256 R C -0.551 175.692 176.300 -0.094 0.000 1.086 256 R CA -1.340 54.707 56.100 -0.088 0.000 0.978 256 R CB 0.708 30.912 30.300 -0.159 0.000 1.215 256 R HN 0.373 nan 8.270 nan 0.000 0.480 257 A N 1.865 124.628 122.820 -0.095 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.892 175.652 177.584 -0.067 0.000 1.069 257 A CA -0.892 51.098 52.037 -0.078 0.000 0.763 257 A CB -0.654 18.298 19.000 -0.081 0.000 1.001 257 A HN 0.476 nan 8.150 nan 0.000 0.498 258 P HA 0.203 nan 4.420 nan 0.000 0.272 258 P C -0.124 177.161 177.300 -0.024 0.000 1.230 258 P CA -0.473 62.612 63.100 -0.025 0.000 0.788 258 P CB 0.396 32.083 31.700 -0.021 0.000 0.949 259 R N 0.934 121.435 120.500 0.002 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.821 177.055 176.300 -0.110 0.000 1.047 259 R CA 0.184 56.249 56.100 -0.058 0.000 1.018 259 R CB 0.132 30.362 30.300 -0.116 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.637 122.820 -0.149 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.044 177.584 -0.183 0.000 1.292 260 A CA 0.101 52.051 52.037 -0.146 0.000 0.700 260 A CB 0.079 18.993 19.000 -0.143 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.894 121.223 -0.249 0.000 2.454 261 L HA 0.328 4.668 4.340 0.000 0.000 0.256 261 L C -2.164 174.561 176.870 -0.241 0.000 1.136 261 L CA -2.219 52.485 54.840 -0.227 0.000 0.804 261 L CB 0.144 42.011 42.059 -0.319 0.000 1.181 261 L HN 0.132 nan 8.230 nan 0.000 0.469 262 P HA 0.089 nan 4.420 nan 0.000 0.272 262 P C -1.377 175.854 177.300 -0.115 0.000 1.240 262 P CA -0.087 62.947 63.100 -0.110 0.000 0.791 262 P CB 0.390 32.093 31.700 0.006 0.000 0.978 263 Y N -0.462 119.886 120.300 0.080 0.000 2.376 263 Y HA 0.301 4.851 4.550 0.000 0.000 0.325 263 Y C 1.932 177.880 175.900 0.079 0.000 1.199 263 Y CA 0.323 58.476 58.100 0.088 0.000 1.206 263 Y CB 1.190 39.690 38.460 0.067 0.000 1.229 263 Y HN 0.415 nan 8.280 nan 0.000 0.480 264 T N -3.702 111.012 114.554 0.267 0.000 3.010 264 T HA 0.266 4.616 4.350 0.000 0.000 0.252 264 T C 0.266 175.046 174.700 0.133 0.000 0.963 264 T CA 0.209 62.406 62.100 0.162 0.000 0.952 264 T CB 0.181 69.122 68.868 0.120 0.000 1.182 264 T HN 0.398 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.482 115.700 0.143 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.531 174.600 0.061 0.000 1.121 265 S CA -0.872 57.383 58.200 0.092 0.000 0.887 265 S CB 1.243 64.499 63.200 0.092 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.070 120.570 0.030 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.595 176.117 0.004 0.000 1.134 266 I CA 1.592 62.890 61.300 -0.004 0.000 1.410 266 I CB 0.494 38.498 38.000 0.008 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.855 108.800 -0.020 0.000 2.176 267 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 267 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 267 G C 0.182 175.090 174.900 0.013 0.000 0.979 267 G CA -0.202 44.886 45.100 -0.021 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.310 120.500 0.066 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.412 176.300 0.181 0.000 0.996 268 R CA -0.129 56.033 56.100 0.104 0.000 0.961 268 R CB 0.333 30.701 30.300 0.113 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.154 114.554 0.216 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.171 174.700 0.271 0.000 1.131 269 T CA -0.261 62.007 62.100 0.280 0.000 1.074 269 T CB -0.312 68.727 68.868 0.286 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.122 121.946 118.700 0.206 0.000 2.293 270 N HA 0.082 4.822 4.740 0.000 0.000 0.253 270 N C -0.482 175.148 175.510 0.200 0.000 1.248 270 N CA 0.240 53.369 53.050 0.132 0.000 0.845 270 N CB -0.004 38.523 38.487 0.067 0.000 1.073 270 N HN 0.686 nan 8.380 nan 0.000 0.464 271 Y N -0.837 119.497 120.300 0.055 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.523 173.395 175.900 0.030 0.000 1.053 271 Y CA -2.950 55.165 58.100 0.025 0.000 1.105 271 Y CB 0.083 38.538 38.460 -0.008 0.000 1.258 271 Y HN 0.357 nan 8.280 nan 0.000 0.478 272 P HA 0.158 nan 4.420 nan 0.000 0.275 272 P C -1.227 176.122 177.300 0.080 0.000 1.228 272 P CA -0.492 62.661 63.100 0.087 0.000 0.786 272 P CB 1.358 33.115 31.700 0.095 0.000 0.927 273 K N 1.761 122.173 120.400 0.021 0.000 2.202 273 K HA 0.118 4.438 4.320 0.000 0.000 0.264 273 K C 0.160 176.789 176.600 0.049 0.000 1.010 273 K CA -0.454 55.846 56.287 0.022 0.000 0.940 273 K CB -0.167 32.331 32.500 -0.003 0.000 0.983 273 K HN 0.452 nan 8.250 nan 0.000 0.475 274 N N -0.099 118.634 118.700 0.054 0.000 2.607 274 N HA -0.214 4.526 4.740 0.000 0.000 0.285 274 N C -0.688 174.856 175.510 0.056 0.000 1.151 274 N CA 0.506 53.584 53.050 0.047 0.000 0.749 274 N CB -0.819 37.686 38.487 0.031 0.000 0.923 274 N HN 0.623 nan 8.380 nan 0.000 0.552 275 T N -0.152 114.447 114.554 0.075 0.000 2.893 275 T HA 0.377 4.727 4.350 0.000 0.000 0.279 275 T C -0.119 174.604 174.700 0.038 0.000 0.991 275 T CA -0.552 61.589 62.100 0.069 0.000 0.950 275 T CB 1.095 70.034 68.868 0.117 0.000 1.223 275 T HN 0.315 nan 8.240 nan 0.000 0.585 276 E N 0.896 121.107 120.200 0.018 0.000 2.249 276 E HA 0.433 4.783 4.350 0.000 0.000 0.263 276 E C -2.446 174.150 176.600 -0.006 0.000 0.950 276 E CA -2.164 54.240 56.400 0.007 0.000 0.827 276 E CB 1.133 30.835 29.700 0.004 0.000 1.220 276 E HN 0.408 nan 8.360 nan 0.000 0.411 277 P HA -0.086 nan 4.420 nan 0.000 0.262 277 P C 0.191 177.476 177.300 -0.025 0.000 1.182 277 P CA 0.160 63.249 63.100 -0.018 0.000 0.761 277 P CB 0.580 32.273 31.700 -0.012 0.000 0.795 278 V N 4.028 123.918 119.914 -0.039 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.699 176.094 -0.036 0.000 1.159 278 V CA 0.426 62.700 62.300 -0.045 0.000 1.125 278 V CB -0.341 31.439 31.823 -0.071 0.000 0.774 278 V HN 0.336 nan 8.190 nan 0.000 0.464 279 I N 2.059 122.610 120.570 -0.032 0.000 2.325 279 I HA 0.262 4.432 4.170 0.000 0.000 0.291 279 I C 0.417 176.523 176.117 -0.019 0.000 1.019 279 I CA -0.233 61.052 61.300 -0.026 0.000 1.302 279 I CB 0.905 38.889 38.000 -0.026 0.000 1.401 279 I HN 0.055 nan 8.210 nan 0.000 0.485 280 K N 6.346 126.737 120.400 -0.015 0.000 2.453 280 K HA -0.011 4.309 4.320 0.000 0.000 0.280 280 K C 0.176 176.770 176.600 -0.010 0.000 1.045 280 K CA 0.214 56.495 56.287 -0.010 0.000 1.059 280 K CB 0.429 32.925 32.500 -0.007 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.969 124.363 120.400 -0.010 0.000 2.350 281 K HA 0.046 4.366 4.320 0.000 0.000 0.279 281 K C -0.104 176.491 176.600 -0.010 0.000 1.027 281 K CA -0.362 55.919 56.287 -0.010 0.000 0.969 281 K CB 0.652 33.147 32.500 -0.009 0.000 0.954 281 K HN 0.422 nan 8.250 nan 0.000 0.474 282 R N 2.892 123.384 120.500 -0.012 0.000 2.679 282 R HA -0.042 4.298 4.340 0.000 0.000 0.268 282 R C 0.179 176.472 176.300 -0.012 0.000 1.044 282 R CA 0.344 56.436 56.100 -0.013 0.000 1.105 282 R CB 0.469 30.756 30.300 -0.022 0.000 0.989 282 R HN 0.526 nan 8.270 nan 0.000 0.447 283 K N 2.232 122.627 120.400 -0.010 0.000 2.229 283 K HA 0.234 4.554 4.320 0.000 0.000 0.247 283 K C -0.423 176.169 176.600 -0.014 0.000 1.117 283 K CA 0.107 56.389 56.287 -0.008 0.000 1.036 283 K CB 0.070 32.568 32.500 -0.003 0.000 1.654 283 K HN 0.862 nan 8.250 nan 0.000 0.405 284 G N 2.062 110.850 108.800 -0.020 0.000 2.346 284 G HA2 -0.131 3.829 3.960 0.000 0.000 0.294 284 G HA3 -0.131 3.829 3.960 0.000 0.000 0.294 284 G C -1.313 173.565 174.900 -0.038 0.000 1.294 284 G CA -0.975 44.108 45.100 -0.029 0.000 0.962 284 G HN 0.445 nan 8.290 nan 0.000 0.508 285 D N -0.866 119.503 120.400 -0.051 0.000 2.335 285 D HA 0.155 4.795 4.640 0.000 0.000 0.236 285 D C 1.841 178.100 176.300 -0.069 0.000 1.297 285 D CA -0.050 53.914 54.000 -0.060 0.000 0.906 285 D CB 0.866 41.611 40.800 -0.091 0.000 1.164 285 D HN 0.342 nan 8.370 nan 0.000 0.469 286 I N 0.527 121.059 120.570 -0.064 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.635 177.687 176.117 -0.109 0.000 1.136 286 I CA 1.200 62.460 61.300 -0.067 0.000 1.425 286 I CB 0.176 38.145 38.000 -0.051 0.000 1.079 286 I HN 0.222 nan 8.210 nan 0.000 0.425 287 K N 0.495 120.816 120.400 -0.132 0.000 2.439 287 K HA 0.034 4.354 4.320 0.000 0.000 0.197 287 K C 0.857 177.242 176.600 -0.359 0.000 1.041 287 K CA 0.048 56.208 56.287 -0.211 0.000 0.970 287 K CB -0.101 32.299 32.500 -0.167 0.000 0.773 287 K HN 0.153 nan 8.250 nan 0.000 0.479 288 S N 0.433 115.977 115.700 -0.261 0.000 2.566 288 S HA 0.065 4.535 4.470 0.000 0.000 0.280 288 S C -0.134 174.270 174.600 -0.326 0.000 1.343 288 S CA -0.224 57.818 58.200 -0.264 0.000 1.036 288 S CB 0.169 63.304 63.200 -0.108 0.000 0.866 288 S HN 0.062 nan 8.310 nan 0.000 0.526 289 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 289 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 289 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 289 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758