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 1hrv_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 0.061 0.000 1.349 17 T CB 0.000 68.892 68.868 0.040 0.000 0.612 18 V N 1.610 121.618 119.914 0.157 0.000 2.546 18 V HA 0.877 4.997 4.120 0.000 0.000 0.284 18 V C 0.995 177.098 176.094 0.014 0.000 1.050 18 V CA 0.517 62.880 62.300 0.105 0.000 0.981 18 V CB 1.052 32.890 31.823 0.025 0.000 0.990 18 V HN 1.114 nan 8.190 nan 0.000 0.474 19 A N 4.240 127.037 122.820 -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 -0.325 18.657 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 -0.083 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 -0.013 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 55.733 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 0.056 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 55.922 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 54.812 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 0.007 0.000 0.986 40 G CA -0.094 45.010 45.100 0.006 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 4.784 126.003 121.223 -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 69.507 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 -1.443 172.920 174.700 -0.561 0.000 1.183 56 T CA -0.921 60.945 62.100 -0.390 0.000 1.020 56 T CB 0.824 69.613 68.868 -0.132 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 -0.311 0.000 1.186 57 Y CA -1.737 56.209 58.100 -0.256 0.000 1.200 57 Y CB 1.173 39.361 38.460 -0.453 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 0.314 176.670 176.300 0.094 0.000 1.071 58 M CA 1.318 56.632 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 -1.873 117.303 119.070 0.177 0.000 2.861 59 H HA -0.196 4.360 4.556 0.000 0.000 0.289 59 H C -0.724 174.756 175.328 0.254 0.000 1.176 59 H CA 1.111 57.256 56.048 0.162 0.000 1.146 59 H CB -2.370 27.477 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 4.849 4.527 0.000 0.000 0.308 60 F C -0.053 175.768 175.800 0.034 0.000 1.112 60 F CA -0.616 57.422 58.000 0.064 0.000 0.972 60 F CB 1.104 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 1.325 119.769 118.700 -0.426 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 -0.282 0.000 1.163 61 N CA 0.272 53.175 53.050 -0.245 0.000 0.891 61 N CB 1.078 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 0.764 109.190 108.800 -0.624 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 -0.219 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 1.821 176.375 174.600 -0.077 0.000 1.033 63 S CA 1.763 59.872 58.200 -0.152 0.000 1.011 63 S CB -0.075 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 0.508 120.668 120.200 -0.066 0.000 2.437 64 E HA 0.008 4.359 4.350 0.000 0.000 0.189 64 E C 0.479 177.115 176.600 0.060 0.000 1.054 64 E CA 0.600 57.007 56.400 0.012 0.000 0.874 64 E CB 0.105 29.822 29.700 0.028 0.000 1.011 64 E HN 0.583 nan 8.360 nan 0.000 0.474 65 T N -2.707 111.869 114.554 0.036 0.000 3.043 65 T HA 0.092 4.442 4.350 0.000 0.000 0.272 65 T C 0.403 175.109 174.700 0.009 0.000 0.990 65 T CA -0.581 61.535 62.100 0.026 0.000 0.897 65 T CB 0.247 69.125 68.868 0.017 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.876 120.400 0.016 0.000 2.443 66 D HA 0.000 4.641 4.640 0.000 0.000 0.239 66 D C 1.878 178.204 176.300 0.042 0.000 1.136 66 D CA 0.230 54.234 54.000 0.006 0.000 0.879 66 D CB 1.964 42.759 40.800 -0.008 0.000 1.195 66 D HN 0.144 nan 8.370 nan 0.000 0.443 67 V N 1.863 121.786 119.914 0.016 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.066 176.094 0.062 0.000 1.082 67 V CA 1.956 64.294 62.300 0.063 0.000 1.101 67 V CB -0.540 31.221 31.823 -0.103 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.150 120.057 120.200 0.012 0.000 2.150 68 E HA -0.185 4.166 4.350 0.000 0.000 0.193 68 E C 2.060 178.667 176.600 0.013 0.000 0.985 68 E CA 1.751 58.150 56.400 -0.002 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 -0.556 118.772 119.300 0.047 0.000 2.486 69 C HA 0.024 4.484 4.460 0.000 0.000 0.279 69 C C 2.366 177.419 174.990 0.105 0.000 1.302 69 C CA 0.547 59.597 59.018 0.053 0.000 1.720 69 C CB -1.425 26.351 27.740 0.059 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.286 119.950 -0.000 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.570 175.800 0.016 0.000 1.097 70 F CA 1.745 59.764 58.000 0.031 0.000 1.264 70 F CB -0.209 38.841 39.000 0.083 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.873 120.344 121.223 -0.010 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.716 176.870 -0.186 0.000 1.123 71 L CA 0.501 55.248 54.840 -0.154 0.000 0.900 71 L CB -0.501 41.497 42.059 -0.101 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.859 108.800 -0.129 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 0.543 175.353 174.900 -0.151 0.000 1.222 72 G CA -0.388 44.619 45.100 -0.154 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.643 120.500 -0.145 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 175.997 176.300 -0.126 0.000 0.976 73 R CA -0.824 55.204 56.100 -0.121 0.000 0.963 73 R CB 1.270 31.516 30.300 -0.089 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.050 122.820 -0.110 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.481 177.584 0.029 0.000 1.072 74 A CA 0.113 52.113 52.037 -0.060 0.000 0.761 74 A CB 0.009 18.970 19.000 -0.066 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.594 122.820 0.076 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.585 177.584 0.106 0.000 1.094 75 A CA -0.360 51.728 52.037 0.085 0.000 0.765 75 A CB 0.841 19.844 19.000 0.006 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 121.994 119.300 0.022 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.382 174.990 -0.203 0.000 1.339 76 C CA 0.457 59.267 59.018 -0.346 0.000 1.810 76 C CB -0.954 26.571 27.740 -0.359 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.314 119.914 -0.203 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.117 176.094 -0.073 0.000 1.386 77 V CA 0.592 62.863 62.300 -0.048 0.000 1.053 77 V CB -0.981 30.902 31.823 0.101 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.991 119.070 -0.399 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.035 175.328 -0.478 0.000 1.096 78 H CA -0.270 55.457 56.048 -0.535 0.000 1.385 78 H CB 1.892 30.963 29.762 -1.152 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.162 119.914 -0.840 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.804 176.094 -0.830 0.000 1.022 79 V CA -0.339 61.559 62.300 -0.670 0.000 0.850 79 V CB 1.443 33.038 31.823 -0.380 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.434 114.554 -0.689 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.196 174.700 -0.274 0.000 1.011 80 T CA -0.456 61.383 62.100 -0.435 0.000 1.014 80 T CB 2.018 70.734 68.868 -0.254 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.127 120.200 -0.154 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.091 176.600 -0.052 0.000 0.953 81 E CA -0.866 55.465 56.400 -0.116 0.000 0.778 81 E CB 1.519 31.158 29.700 -0.102 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.047 120.570 -0.046 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.053 176.117 -0.049 0.000 1.110 82 I CA -0.990 60.301 61.300 -0.016 0.000 1.019 82 I CB 2.175 40.204 38.000 0.048 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.207 119.800 -0.069 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.369 176.000 -0.146 0.000 1.105 83 Q CA -0.947 54.800 55.803 -0.093 0.000 0.815 83 Q CB 2.334 31.018 28.738 -0.090 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.502 120.115 118.700 -0.145 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.651 173.745 175.510 -0.191 0.000 0.983 84 N CA -0.260 52.664 53.050 -0.209 0.000 0.937 84 N CB 0.803 39.191 38.487 -0.166 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.981 121.229 120.400 -0.252 0.000 2.578 85 K HA 0.282 4.602 4.320 0.000 0.000 0.287 85 K C -1.510 174.908 176.600 -0.304 0.000 1.010 85 K CA -0.924 55.232 56.287 -0.218 0.000 0.889 85 K CB 0.522 32.909 32.500 -0.189 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.751 120.898 120.400 -0.422 0.000 2.434 86 D HA 0.133 4.773 4.640 0.000 0.000 0.252 86 D C 0.494 176.588 176.300 -0.343 0.000 1.185 86 D CA 0.188 53.805 54.000 -0.640 0.000 0.886 86 D CB 1.347 41.596 40.800 -0.919 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.510 126.175 122.820 -0.259 0.000 2.251 87 A HA 0.052 4.372 4.320 0.000 0.000 0.209 87 A C 1.164 178.720 177.584 -0.047 0.000 1.187 87 A CA -0.054 51.866 52.037 -0.195 0.000 0.823 87 A CB -0.230 18.639 19.000 -0.218 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.518 114.554 -0.060 0.000 2.822 88 T HA 0.344 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.041 174.700 -0.004 0.000 0.991 88 T CA 1.440 63.536 62.100 -0.005 0.000 1.176 88 T CB 0.047 68.898 68.868 -0.029 0.000 0.951 88 T HN 1.374 nan 8.240 nan 0.000 0.526 89 G N 3.341 112.167 108.800 0.044 0.000 2.179 89 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 89 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 89 G C -0.015 174.918 174.900 0.055 0.000 1.010 89 G CA -0.426 44.701 45.100 0.045 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.424 121.050 120.570 0.094 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.547 176.779 176.117 0.191 0.000 0.991 90 I CA -1.816 59.548 61.300 0.108 0.000 1.227 90 I CB 1.436 39.469 38.000 0.055 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.287 123.767 120.400 0.133 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.540 176.927 176.300 0.144 0.000 1.016 91 D CA 0.834 54.910 54.000 0.125 0.000 0.870 91 D CB 0.196 41.042 40.800 0.077 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.247 118.569 118.700 0.193 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.322 175.968 175.510 0.225 0.000 1.262 92 N CA -0.241 52.911 53.050 0.169 0.000 0.780 92 N CB 0.367 38.907 38.487 0.089 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.898 119.070 0.136 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.231 175.328 -0.182 0.000 1.097 93 H CA 1.247 57.377 56.048 0.136 0.000 1.311 93 H CB 0.469 30.526 29.762 0.491 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.087 120.500 -0.175 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.036 176.300 -0.277 0.000 1.131 94 R CA 1.646 57.351 56.100 -0.658 0.000 0.960 94 R CB -0.322 29.762 30.300 -0.359 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.293 120.200 -0.097 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.579 176.600 -0.049 0.000 0.995 95 E CA 0.875 57.246 56.400 -0.049 0.000 0.836 95 E CB 0.021 29.718 29.700 -0.005 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.689 122.820 -0.050 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.717 177.584 -0.083 0.000 1.213 96 A CA -0.029 51.974 52.037 -0.057 0.000 0.840 96 A CB 0.034 19.001 19.000 -0.054 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.816 119.522 120.400 -0.104 0.000 3.071 97 K HA -0.202 4.118 4.320 0.000 0.000 0.265 97 K C 0.554 177.107 176.600 -0.079 0.000 1.060 97 K CA 0.836 57.066 56.287 -0.095 0.000 0.767 97 K CB -2.650 29.814 32.500 -0.059 0.000 1.241 97 K HN 0.563 nan 8.250 nan 0.000 0.486 98 L N -0.745 120.426 121.223 -0.087 0.000 2.217 98 L HA -0.002 4.338 4.340 0.000 0.000 0.211 98 L C 1.102 178.094 176.870 0.204 0.000 1.107 98 L CA 1.247 56.070 54.840 -0.028 0.000 0.783 98 L CB -0.075 41.952 42.059 -0.054 0.000 0.919 98 L HN 0.373 nan 8.230 nan 0.000 0.442 99 F N -2.571 117.496 119.950 0.194 0.000 2.711 99 F HA 0.525 5.052 4.527 0.000 0.000 0.313 99 F C -1.027 174.950 175.800 0.295 0.000 1.141 99 F CA -1.426 56.734 58.000 0.268 0.000 0.941 99 F CB 1.207 40.455 39.000 0.413 0.000 1.349 99 F HN -0.259 nan 8.300 nan 0.000 0.464 100 N N -0.734 118.326 118.700 0.600 0.000 2.708 100 N HA 0.555 5.295 4.740 0.000 0.000 0.257 100 N C -2.455 173.407 175.510 0.588 0.000 1.373 100 N CA -0.804 52.498 53.050 0.419 0.000 0.843 100 N CB 2.640 41.329 38.487 0.337 0.000 1.503 100 N HN 0.868 nan 8.380 nan 0.000 0.504 101 D N -1.095 119.576 120.400 0.452 0.000 2.559 101 D HA 0.480 5.120 4.640 0.000 0.000 0.250 101 D C -1.638 174.931 176.300 0.449 0.000 1.135 101 D CA -0.480 53.748 54.000 0.381 0.000 0.955 101 D CB 1.117 42.069 40.800 0.252 0.000 1.442 101 D HN 0.429 nan 8.370 nan 0.000 0.471 102 W N 1.125 122.488 121.300 0.104 0.000 2.687 102 W HA 0.356 5.016 4.660 0.000 0.000 0.328 102 W C -0.987 175.494 176.519 -0.062 0.000 1.012 102 W CA -1.064 56.281 57.345 -0.001 0.000 1.262 102 W CB 1.524 30.938 29.460 -0.077 0.000 1.331 102 W HN 0.319 nan 8.180 nan 0.000 0.433 103 K N 7.991 128.348 120.400 -0.072 0.000 2.081 103 K HA 0.108 4.428 4.320 0.000 0.000 0.230 103 K C 0.414 176.676 176.600 -0.564 0.000 1.199 103 K CA -0.110 56.037 56.287 -0.233 0.000 1.130 103 K CB -0.591 31.865 32.500 -0.072 0.000 1.386 103 K HN 0.721 nan 8.250 nan 0.000 0.280 104 I N 3.742 123.691 120.570 -1.035 0.000 3.275 104 I HA -0.360 3.810 4.170 0.000 0.000 0.345 104 I C 0.583 176.235 176.117 -0.775 0.000 1.202 104 I CA 1.039 61.386 61.300 -1.589 0.000 1.483 104 I CB -0.400 36.928 38.000 -1.120 0.000 1.293 104 I HN 0.668 nan 8.210 nan 0.000 0.508 105 N N 4.629 123.018 118.700 -0.519 0.000 2.934 105 N HA 0.535 5.275 4.740 0.000 0.000 0.253 105 N C -0.663 174.885 175.510 0.063 0.000 1.466 105 N CA -0.903 52.061 53.050 -0.143 0.000 0.858 105 N CB 1.188 39.645 38.487 -0.051 0.000 1.459 105 N HN 0.278 nan 8.380 nan 0.000 0.532 106 L N -0.123 121.088 121.223 -0.020 0.000 3.135 106 L HA 0.390 4.730 4.340 0.000 0.000 0.279 106 L C 0.531 177.366 176.870 -0.059 0.000 1.200 106 L CA 0.197 55.019 54.840 -0.031 0.000 1.016 106 L CB 0.535 42.509 42.059 -0.142 0.000 1.391 106 L HN 0.858 nan 8.230 nan 0.000 0.588 107 S N -3.192 112.472 115.700 -0.061 0.000 2.711 107 S HA 0.163 4.633 4.470 0.000 0.000 0.247 107 S C 1.303 175.838 174.600 -0.108 0.000 1.079 107 S CA 0.321 58.443 58.200 -0.131 0.000 1.050 107 S CB 0.453 63.549 63.200 -0.174 0.000 0.885 107 S HN 0.115 nan 8.310 nan 0.000 0.498 108 S N 1.338 117.028 115.700 -0.017 0.000 2.355 108 S HA 0.376 4.846 4.470 0.000 0.000 0.216 108 S C 0.612 175.200 174.600 -0.020 0.000 1.037 108 S CA 0.013 58.227 58.200 0.022 0.000 0.955 108 S CB -0.402 62.874 63.200 0.127 0.000 0.877 108 S HN 0.650 nan 8.310 nan 0.000 0.488 109 L N 2.324 123.535 121.223 -0.020 0.000 2.375 109 L HA 0.363 4.703 4.340 0.000 0.000 0.271 109 L C 1.219 178.048 176.870 -0.068 0.000 1.107 109 L CA -0.537 54.282 54.840 -0.035 0.000 0.806 109 L CB 1.496 43.532 42.059 -0.037 0.000 1.146 109 L HN 0.267 nan 8.230 nan 0.000 0.447 110 V N -1.100 118.791 119.914 -0.038 0.000 3.644 110 V HA 0.044 4.164 4.120 0.000 0.000 0.267 110 V C 1.690 177.800 176.094 0.026 0.000 1.277 110 V CA 0.267 62.547 62.300 -0.034 0.000 1.096 110 V CB 0.000 31.889 31.823 0.110 0.000 0.828 110 V HN 0.909 nan 8.190 nan 0.000 0.446 111 Q N 0.387 120.197 119.800 0.016 0.000 1.975 111 Q HA -0.179 4.161 4.340 0.000 0.000 0.205 111 Q C 2.239 178.234 176.000 -0.008 0.000 0.990 111 Q CA 2.439 58.252 55.803 0.017 0.000 0.845 111 Q CB -0.325 28.416 28.738 0.004 0.000 0.913 111 Q HN 0.639 nan 8.270 nan 0.000 0.420 112 L N 0.925 122.126 121.223 -0.036 0.000 2.079 112 L HA -0.211 4.129 4.340 0.000 0.000 0.210 112 L C 2.405 179.251 176.870 -0.041 0.000 1.081 112 L CA 1.735 56.540 54.840 -0.059 0.000 0.752 112 L CB -0.382 41.639 42.059 -0.063 0.000 0.896 112 L HN 0.094 nan 8.230 nan 0.000 0.433 113 R N -0.072 120.395 120.500 -0.055 0.000 2.083 113 R HA -0.258 4.082 4.340 0.000 0.000 0.237 113 R C 2.482 178.805 176.300 0.038 0.000 1.137 113 R CA 2.129 58.181 56.100 -0.080 0.000 0.951 113 R CB -0.336 29.799 30.300 -0.274 0.000 0.851 113 R HN 0.465 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.074 120.400 0.127 0.000 2.057 114 K HA -0.168 4.152 4.320 0.000 0.000 0.207 114 K C 1.892 178.578 176.600 0.144 0.000 1.049 114 K CA 1.588 58.003 56.287 0.215 0.000 0.931 114 K CB 0.041 32.668 32.500 0.213 0.000 0.714 114 K HN 0.126 nan 8.250 nan 0.000 0.440 115 K N 0.421 120.872 120.400 0.086 0.000 2.009 115 K HA -0.123 4.197 4.320 0.000 0.000 0.210 115 K C 2.085 178.786 176.600 0.169 0.000 1.049 115 K CA 1.197 57.530 56.287 0.077 0.000 0.929 115 K CB -0.132 32.247 32.500 -0.202 0.000 0.714 115 K HN 0.197 nan 8.250 nan 0.000 0.440 116 L N 1.318 122.630 121.223 0.149 0.000 2.141 116 L HA -0.138 4.202 4.340 0.000 0.000 0.209 116 L C 1.465 178.494 176.870 0.264 0.000 1.094 116 L CA 1.646 56.645 54.840 0.265 0.000 0.763 116 L CB -0.720 41.456 42.059 0.195 0.000 0.908 116 L HN 0.285 nan 8.230 nan 0.000 0.437 117 E N -0.361 119.951 120.200 0.188 0.000 2.403 117 E HA -0.072 4.278 4.350 0.000 0.000 0.187 117 E C 1.530 178.261 176.600 0.217 0.000 1.073 117 E CA -0.271 56.308 56.400 0.298 0.000 0.888 117 E CB 0.203 30.120 29.700 0.362 0.000 1.035 117 E HN 0.165 nan 8.360 nan 0.000 0.471 118 L N 0.113 121.297 121.223 -0.066 0.000 2.492 118 L HA 0.100 4.440 4.340 0.000 0.000 0.223 118 L C -0.202 176.276 176.870 -0.653 0.000 1.132 118 L CA 1.045 55.637 54.840 -0.413 0.000 0.850 118 L CB 0.056 41.774 42.059 -0.568 0.000 0.966 118 L HN -0.047 nan 8.230 nan 0.000 0.454 119 F N -2.662 117.427 119.950 0.232 0.000 2.561 119 F HA 0.406 4.933 4.527 0.000 0.000 0.321 119 F C 1.575 177.536 175.800 0.267 0.000 1.065 119 F CA -0.810 57.319 58.000 0.216 0.000 0.934 119 F CB 0.820 39.959 39.000 0.231 0.000 1.215 119 F HN -0.423 nan 8.300 nan 0.000 0.471 120 T N -0.653 114.099 114.554 0.330 0.000 2.901 120 T HA 0.055 4.405 4.350 0.000 0.000 0.252 120 T C -0.547 174.129 174.700 -0.041 0.000 1.035 120 T CA 1.147 63.303 62.100 0.094 0.000 1.142 120 T CB -0.142 68.536 68.868 -0.317 0.000 0.869 120 T HN 0.280 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.509 120.300 0.449 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.341 175.868 175.900 0.516 0.000 0.984 121 Y CA -1.558 56.785 58.100 0.404 0.000 1.058 121 Y CB 1.530 40.164 38.460 0.291 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.441 123.702 119.914 0.580 0.000 2.888 122 V HA 0.634 4.754 4.120 0.000 0.000 0.309 122 V C -1.281 174.961 176.094 0.246 0.000 1.114 122 V CA -0.886 61.670 62.300 0.426 0.000 0.940 122 V CB 2.601 34.711 31.823 0.478 0.000 1.021 122 V HN 0.817 nan 8.190 nan 0.000 0.426 123 R N 4.644 125.192 120.500 0.081 0.000 2.574 123 R HA 0.759 5.099 4.340 0.000 0.000 0.288 123 R C -2.023 174.186 176.300 -0.150 0.000 1.004 123 R CA -0.301 55.592 56.100 -0.346 0.000 0.895 123 R CB 1.881 31.943 30.300 -0.396 0.000 1.191 123 R HN 0.679 nan 8.270 nan 0.000 0.444 124 F N -0.416 119.549 119.950 0.026 0.000 2.770 124 F HA 0.425 4.952 4.527 0.000 0.000 0.313 124 F C -1.612 174.319 175.800 0.217 0.000 1.154 124 F CA -1.429 56.639 58.000 0.112 0.000 0.923 124 F CB 0.676 39.750 39.000 0.124 0.000 1.301 124 F HN 0.225 nan 8.300 nan 0.000 0.449 125 D N 1.143 121.808 120.400 0.441 0.000 2.225 125 D HA 0.542 5.182 4.640 0.000 0.000 0.249 125 D C -0.772 175.671 176.300 0.239 0.000 1.052 125 D CA -0.118 54.074 54.000 0.319 0.000 0.909 125 D CB 2.003 42.924 40.800 0.201 0.000 1.186 125 D HN 0.569 nan 8.370 nan 0.000 0.431 126 S N 0.492 116.301 115.700 0.182 0.000 2.501 126 S HA 0.324 4.794 4.470 0.000 0.000 0.301 126 S C -0.276 174.172 174.600 -0.253 0.000 1.096 126 S CA -0.874 57.251 58.200 -0.126 0.000 1.063 126 S CB 2.257 65.497 63.200 0.068 0.000 1.042 126 S HN 0.424 nan 8.310 nan 0.000 0.494 127 E N 2.072 121.967 120.200 -0.508 0.000 2.185 127 E HA 0.317 4.667 4.350 0.000 0.000 0.261 127 E C -1.734 174.535 176.600 -0.551 0.000 0.879 127 E CA -0.449 55.706 56.400 -0.408 0.000 0.756 127 E CB 0.764 30.277 29.700 -0.312 0.000 1.152 127 E HN 0.595 nan 8.360 nan 0.000 0.416 128 Y N 1.860 121.854 120.300 -0.510 0.000 2.361 128 Y HA 0.307 4.857 4.550 0.000 0.000 0.332 128 Y C 0.160 175.829 175.900 -0.384 0.000 1.101 128 Y CA -0.176 57.667 58.100 -0.429 0.000 1.137 128 Y CB 2.246 40.354 38.460 -0.586 0.000 1.207 128 Y HN 0.310 nan 8.280 nan 0.000 0.463 129 T N 5.286 119.859 114.554 0.032 0.000 2.809 129 T HA 0.563 4.913 4.350 0.000 0.000 0.284 129 T C -0.589 174.217 174.700 0.177 0.000 0.992 129 T CA -0.561 61.552 62.100 0.022 0.000 0.957 129 T CB 0.430 69.271 68.868 -0.045 0.000 0.942 129 T HN 0.350 nan 8.240 nan 0.000 0.439 130 I N 4.158 124.764 120.570 0.060 0.000 2.382 130 I HA 0.380 4.550 4.170 0.000 0.000 0.285 130 I C -0.789 175.347 176.117 0.033 0.000 1.007 130 I CA -0.992 60.364 61.300 0.092 0.000 1.142 130 I CB 1.528 39.567 38.000 0.064 0.000 1.289 130 I HN 0.336 nan 8.210 nan 0.000 0.453 131 L N 7.119 128.450 121.223 0.181 0.000 2.289 131 L HA 0.820 5.160 4.340 0.000 0.000 0.285 131 L C -0.290 176.702 176.870 0.204 0.000 1.049 131 L CA -0.030 54.916 54.840 0.177 0.000 0.804 131 L CB 1.382 43.549 42.059 0.180 0.000 1.195 131 L HN 0.664 nan 8.230 nan 0.000 0.428 132 A N 3.182 126.154 122.820 0.252 0.000 2.335 132 A HA 0.774 5.094 4.320 0.000 0.000 0.304 132 A C -0.425 177.216 177.584 0.094 0.000 1.118 132 A CA -0.122 52.017 52.037 0.170 0.000 0.757 132 A CB 0.854 20.001 19.000 0.246 0.000 1.188 132 A HN 0.800 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.161 114.554 0.038 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.609 174.700 0.001 0.000 1.034 133 T CA -0.194 61.921 62.100 0.025 0.000 1.010 133 T CB 1.865 70.745 68.868 0.020 0.000 1.068 133 T HN 1.551 nan 8.240 nan 0.000 0.481 134 A N 0.973 123.794 122.820 0.001 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.520 177.584 -0.015 0.000 1.137 134 A CA -0.832 51.199 52.037 -0.009 0.000 0.807 134 A CB 1.597 20.598 19.000 0.001 0.000 1.250 134 A HN 0.913 nan 8.150 nan 0.000 0.468 135 S N -0.306 115.379 115.700 -0.024 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.954 173.622 174.600 -0.040 0.000 1.092 135 S CA -0.345 57.836 58.200 -0.033 0.000 0.980 135 S CB 1.420 64.599 63.200 -0.035 0.000 1.048 135 S HN 0.649 nan 8.310 nan 0.000 0.483 136 Q N 3.124 122.889 119.800 -0.058 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.223 176.000 -0.083 0.000 0.947 136 Q CA -1.555 54.195 55.803 -0.087 0.000 0.812 136 Q CB 1.152 29.794 28.738 -0.160 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 -0.880 176.387 177.300 -0.055 0.000 1.144 137 P CA 1.017 64.086 63.100 -0.052 0.000 0.783 137 P CB 0.321 31.996 31.700 -0.042 0.000 0.771 138 D N -1.652 118.710 120.400 -0.063 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.388 176.300 -0.077 0.000 1.236 138 D CA -0.860 53.105 54.000 -0.058 0.000 0.898 138 D CB 1.166 41.941 40.800 -0.042 0.000 1.401 138 D HN -0.234 nan 8.370 nan 0.000 0.549 139 S N 0.686 116.338 115.700 -0.080 0.000 4.488 139 S HA 0.094 4.564 4.470 0.000 0.000 0.231 139 S C -0.328 174.188 174.600 -0.140 0.000 0.639 139 S CA 0.599 58.744 58.200 -0.092 0.000 1.265 139 S CB -0.944 62.222 63.200 -0.056 0.000 2.200 139 S HN 0.879 nan 8.310 nan 0.000 0.336 140 A N 4.937 127.622 122.820 -0.226 0.000 2.454 140 A HA 0.737 5.058 4.320 0.000 0.000 0.302 140 A C 0.738 178.137 177.584 -0.308 0.000 1.079 140 A CA -0.752 51.036 52.037 -0.415 0.000 0.731 140 A CB 0.936 19.356 19.000 -0.967 0.000 1.299 140 A HN 0.640 nan 8.150 nan 0.000 0.413 141 N N -0.588 117.933 118.700 -0.298 0.000 2.331 141 N HA 0.083 4.823 4.740 0.000 0.000 0.180 141 N C -0.180 175.336 175.510 0.009 0.000 1.019 141 N CA 1.871 54.864 53.050 -0.095 0.000 0.881 141 N CB -0.287 38.229 38.487 0.050 0.000 0.972 141 N HN 0.739 nan 8.380 nan 0.000 0.435 142 Y N -3.716 116.534 120.300 -0.083 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.762 175.067 175.900 -0.119 0.000 1.280 142 Y CA -1.516 56.547 58.100 -0.061 0.000 1.065 142 Y CB 0.557 39.027 38.460 0.016 0.000 1.319 142 Y HN -0.334 nan 8.280 nan 0.000 0.453 143 S N 1.674 117.550 115.700 0.292 0.000 2.422 143 S HA 0.623 5.093 4.470 0.000 0.000 0.298 143 S C -0.654 174.168 174.600 0.370 0.000 1.118 143 S CA -0.428 57.891 58.200 0.198 0.000 1.083 143 S CB -0.325 62.932 63.200 0.094 0.000 0.971 143 S HN 0.788 nan 8.310 nan 0.000 0.478 144 S N 4.495 120.430 115.700 0.391 0.000 2.669 144 S HA 0.437 4.908 4.470 0.000 0.000 0.270 144 S C -0.411 174.279 174.600 0.149 0.000 1.225 144 S CA -1.090 57.320 58.200 0.350 0.000 0.991 144 S CB 0.355 63.797 63.200 0.403 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.043 119.788 118.700 0.075 0.000 2.511 145 N HA 0.333 5.073 4.740 0.000 0.000 0.249 145 N C -1.190 174.332 175.510 0.020 0.000 0.971 145 N CA -0.391 52.682 53.050 0.039 0.000 0.938 145 N CB 0.979 39.479 38.487 0.021 0.000 1.131 145 N HN 0.445 nan 8.380 nan 0.000 0.505 146 L N 1.288 122.516 121.223 0.010 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.922 176.870 -0.041 0.000 1.075 146 L CA -1.108 53.722 54.840 -0.017 0.000 0.804 146 L CB 1.496 43.537 42.059 -0.030 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.520 123.411 119.914 -0.038 0.000 2.370 147 V HA 0.288 4.408 4.120 0.000 0.000 0.283 147 V C 0.240 176.266 176.094 -0.113 0.000 1.023 147 V CA -0.619 61.648 62.300 -0.054 0.000 0.857 147 V CB 1.987 33.835 31.823 0.042 0.000 0.985 147 V HN 0.422 nan 8.190 nan 0.000 0.443 148 V N 5.016 124.733 119.914 -0.329 0.000 2.607 148 V HA 0.329 4.449 4.120 0.000 0.000 0.289 148 V C 0.111 176.092 176.094 -0.187 0.000 1.053 148 V CA -0.262 61.840 62.300 -0.329 0.000 0.996 148 V CB 1.510 32.912 31.823 -0.701 0.000 0.995 148 V HN 0.977 nan 8.190 nan 0.000 0.476 149 Q N 3.284 123.026 119.800 -0.097 0.000 2.341 149 Q HA 0.702 5.042 4.340 0.000 0.000 0.268 149 Q C -0.860 175.148 176.000 0.012 0.000 1.013 149 Q CA -0.602 55.061 55.803 -0.234 0.000 0.798 149 Q CB 1.637 30.211 28.738 -0.274 0.000 1.253 149 Q HN 0.885 nan 8.270 nan 0.000 0.457 150 A N 5.204 128.033 122.820 0.015 0.000 2.318 150 A HA 0.689 5.009 4.320 0.000 0.000 0.317 150 A C -1.084 176.474 177.584 -0.043 0.000 1.159 150 A CA -0.727 51.348 52.037 0.064 0.000 0.799 150 A CB 1.129 20.240 19.000 0.184 0.000 1.194 150 A HN 0.901 nan 8.150 nan 0.000 0.479 151 M N 2.640 122.218 119.600 -0.036 0.000 2.535 151 M HA 0.559 5.039 4.480 0.000 0.000 0.314 151 M C -1.932 174.307 176.300 -0.102 0.000 1.153 151 M CA -0.744 54.496 55.300 -0.100 0.000 0.924 151 M CB 1.850 34.337 32.600 -0.188 0.000 1.710 151 M HN 0.714 nan 8.290 nan 0.000 0.451 152 Y N 4.440 124.602 120.300 -0.230 0.000 2.434 152 Y HA 0.517 5.067 4.550 0.000 0.000 0.341 152 Y C -1.402 174.364 175.900 -0.222 0.000 0.965 152 Y CA -1.015 56.952 58.100 -0.221 0.000 1.205 152 Y CB 0.843 39.192 38.460 -0.184 0.000 1.121 152 Y HN 0.384 nan 8.280 nan 0.000 0.507 153 V N 10.127 129.793 119.914 -0.414 0.000 2.247 153 V HA 0.267 4.387 4.120 0.000 0.000 0.262 153 V C -1.967 173.753 176.094 -0.623 0.000 1.096 153 V CA -1.732 60.274 62.300 -0.491 0.000 0.895 153 V CB -0.167 31.442 31.823 -0.356 0.000 1.141 153 V HN 0.658 nan 8.190 nan 0.000 0.478 154 P HA 0.156 nan 4.420 nan 0.000 0.272 154 P C -2.639 174.424 177.300 -0.394 0.000 1.248 154 P CA -1.538 61.110 63.100 -0.752 0.000 0.799 154 P CB -0.400 30.895 31.700 -0.675 0.000 0.997 155 P HA 0.145 nan 4.420 nan 0.000 0.267 155 P C 0.726 177.965 177.300 -0.102 0.000 1.328 155 P CA 0.862 63.858 63.100 -0.173 0.000 0.990 155 P CB -0.568 31.073 31.700 -0.097 0.000 1.168 156 G N 2.023 110.757 108.800 -0.110 0.000 2.318 156 G HA2 0.026 3.986 3.960 0.000 0.000 0.172 156 G HA3 0.026 3.986 3.960 0.000 0.000 0.172 156 G C 0.226 175.062 174.900 -0.106 0.000 1.002 156 G CA -0.013 45.037 45.100 -0.083 0.000 0.697 156 G HN 0.762 nan 8.290 nan 0.000 0.483 157 A N 0.804 123.530 122.820 -0.156 0.000 2.271 157 A HA 0.819 5.139 4.320 0.000 0.000 0.288 157 A C -2.077 175.410 177.584 -0.161 0.000 1.094 157 A CA -1.113 50.823 52.037 -0.169 0.000 0.828 157 A CB 0.282 19.135 19.000 -0.245 0.000 1.091 157 A HN 0.130 nan 8.150 nan 0.000 0.493 158 P HA 0.177 nan 4.420 nan 0.000 0.271 158 P C -0.877 176.262 177.300 -0.268 0.000 1.216 158 P CA -0.034 62.974 63.100 -0.152 0.000 0.771 158 P CB 0.209 31.843 31.700 -0.110 0.000 0.864 159 N N 3.455 122.014 118.700 -0.235 0.000 2.479 159 N HA 0.301 5.041 4.740 0.000 0.000 0.285 159 N C -2.346 172.938 175.510 -0.377 0.000 1.075 159 N CA -1.526 51.359 53.050 -0.275 0.000 0.967 159 N CB 0.007 38.414 38.487 -0.134 0.000 1.137 159 N HN 0.310 nan 8.380 nan 0.000 0.472 160 P HA -0.006 nan 4.420 nan 0.000 0.265 160 P C -0.270 176.788 177.300 -0.403 0.000 1.187 160 P CA 0.176 62.828 63.100 -0.747 0.000 0.766 160 P CB 0.966 31.949 31.700 -1.195 0.000 0.820 161 K N 0.805 121.037 120.400 -0.279 0.000 2.362 161 K HA 0.125 4.445 4.320 0.000 0.000 0.203 161 K C 0.474 177.143 176.600 0.115 0.000 1.198 161 K CA 0.388 56.679 56.287 0.005 0.000 0.908 161 K CB 0.467 32.963 32.500 -0.007 0.000 1.236 161 K HN 0.520 nan 8.250 nan 0.000 0.487 162 E N -0.162 120.023 120.200 -0.025 0.000 2.259 162 E HA 0.091 4.441 4.350 0.000 0.000 0.257 162 E C -0.017 176.770 176.600 0.311 0.000 0.998 162 E CA -0.707 55.729 56.400 0.059 0.000 0.866 162 E CB 0.660 30.227 29.700 -0.221 0.000 1.220 162 E HN 0.257 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.543 121.300 0.709 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.144 176.325 176.519 -0.083 0.000 1.316 163 W CA 0.517 58.021 57.345 0.264 0.000 1.537 163 W CB 0.160 29.783 29.460 0.271 0.000 1.131 163 W HN 0.395 nan 8.180 nan 0.000 0.695 164 D N 1.039 120.913 120.400 -0.877 0.000 2.760 164 D HA 0.081 4.721 4.640 0.000 0.000 0.314 164 D C -0.599 175.569 176.300 -0.221 0.000 1.464 164 D CA -0.328 53.185 54.000 -0.811 0.000 0.797 164 D CB -0.134 39.795 40.800 -1.452 0.000 1.149 164 D HN -0.266 nan 8.370 nan 0.000 0.455 165 D N -0.673 119.721 120.400 -0.011 0.000 2.341 165 D HA -0.155 4.485 4.640 0.000 0.000 0.233 165 D C 1.414 177.645 176.300 -0.115 0.000 1.270 165 D CA 0.411 54.354 54.000 -0.096 0.000 0.883 165 D CB 0.401 40.990 40.800 -0.352 0.000 1.207 165 D HN 0.315 nan 8.370 nan 0.000 0.471 166 Y N -1.620 118.645 120.300 -0.059 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.169 178.013 175.900 -0.095 0.000 1.136 166 Y CA 1.242 59.308 58.100 -0.057 0.000 1.227 166 Y CB -1.573 36.850 38.460 -0.063 0.000 0.991 166 Y HN 0.360 nan 8.280 nan 0.000 0.545 167 T N -2.603 111.277 114.554 -1.124 0.000 2.685 167 T HA -0.331 4.019 4.350 0.000 0.000 0.268 167 T C 1.233 175.594 174.700 -0.565 0.000 1.034 167 T CA 1.784 63.351 62.100 -0.889 0.000 1.149 167 T CB -1.244 66.982 68.868 -1.069 0.000 0.860 167 T HN 0.641 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.403 121.300 -0.287 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.155 176.519 -0.057 0.000 1.276 168 W CA -0.002 57.245 57.345 -0.163 0.000 1.342 168 W CB -0.417 28.948 29.460 -0.159 0.000 1.135 168 W HN 0.377 nan 8.180 nan 0.000 0.654 169 Q N 0.450 120.303 119.800 0.088 0.000 2.124 169 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 169 Q C 1.626 177.679 176.000 0.090 0.000 0.977 169 Q CA 1.626 57.489 55.803 0.100 0.000 0.850 169 Q CB -0.531 28.253 28.738 0.077 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.932 115.700 0.016 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.224 174.600 0.021 0.000 0.949 170 S CA 0.266 58.459 58.200 -0.012 0.000 1.264 170 S CB -1.155 62.048 63.200 0.005 0.000 0.918 170 S HN 0.503 nan 8.310 nan 0.000 0.517 171 A N 1.094 123.923 122.820 0.014 0.000 2.067 171 A HA 0.334 4.654 4.320 0.000 0.000 0.217 171 A C 2.203 179.791 177.584 0.007 0.000 1.156 171 A CA 1.287 53.337 52.037 0.021 0.000 0.683 171 A CB -0.272 18.740 19.000 0.020 0.000 0.808 171 A HN 1.034 nan 8.150 nan 0.000 0.455 172 S N -1.004 114.688 115.700 -0.013 0.000 2.666 172 S HA 0.210 4.681 4.470 0.000 0.000 0.239 172 S C -0.088 174.495 174.600 -0.029 0.000 1.031 172 S CA -0.417 57.771 58.200 -0.019 0.000 1.015 172 S CB -0.071 63.111 63.200 -0.031 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.773 121.449 118.700 -0.040 0.000 2.392 173 N HA 0.418 5.158 4.740 0.000 0.000 0.283 173 N C -2.974 172.522 175.510 -0.023 0.000 1.003 173 N CA -1.708 51.310 53.050 -0.054 0.000 0.892 173 N CB 1.474 39.890 38.487 -0.117 0.000 1.193 173 N HN -0.007 nan 8.380 nan 0.000 0.487 174 P HA 0.082 nan 4.420 nan 0.000 0.267 174 P C -0.958 176.297 177.300 -0.074 0.000 1.209 174 P CA -0.087 62.993 63.100 -0.035 0.000 0.763 174 P CB 0.554 32.220 31.700 -0.056 0.000 0.816 175 S N 2.184 117.848 115.700 -0.059 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.736 173.794 174.600 -0.118 0.000 1.111 175 S CA -0.753 57.369 58.200 -0.130 0.000 0.887 175 S CB 1.422 64.546 63.200 -0.126 0.000 1.095 175 S HN 0.167 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.339 119.914 -0.155 0.000 2.555 176 V HA 0.668 4.788 4.120 0.000 0.000 0.302 176 V C -1.241 174.868 176.094 0.024 0.000 1.038 176 V CA -0.800 61.513 62.300 0.023 0.000 0.887 176 V CB 0.680 32.557 31.823 0.090 0.000 0.991 176 V HN 0.819 nan 8.190 nan 0.000 0.434 177 F N 5.420 125.517 119.950 0.246 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.819 175.800 0.318 0.000 1.124 177 F CA -0.667 57.464 58.000 0.218 0.000 1.008 177 F CB 1.410 40.479 39.000 0.115 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.083 119.950 0.228 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.720 175.800 0.144 0.000 1.106 178 F CA -1.820 56.284 58.000 0.172 0.000 0.970 178 F CB 1.192 40.285 39.000 0.155 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.907 120.400 0.146 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.736 176.600 0.001 0.000 0.983 179 K CA -1.035 55.259 56.287 0.011 0.000 0.893 179 K CB 2.293 34.843 32.500 0.083 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.054 121.924 119.914 -0.073 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.601 176.094 0.068 0.000 1.071 180 V CA 1.905 64.198 62.300 -0.012 0.000 1.199 180 V CB 0.273 32.076 31.823 -0.033 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.609 112.473 108.800 0.106 0.000 2.279 181 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 181 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 181 G C 0.025 174.995 174.900 0.118 0.000 1.015 181 G CA 0.147 45.301 45.100 0.090 0.000 0.621 181 G HN 0.654 nan 8.290 nan 0.000 0.506 182 D N -0.008 120.501 120.400 0.182 0.000 2.506 182 D HA 0.683 5.323 4.640 0.000 0.000 0.272 182 D C 0.136 176.594 176.300 0.263 0.000 1.214 182 D CA 0.361 54.483 54.000 0.204 0.000 1.067 182 D CB 1.061 42.002 40.800 0.235 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.769 113.872 114.554 0.145 0.000 2.893 183 T HA 0.531 4.881 4.350 0.000 0.000 0.291 183 T C -0.901 173.669 174.700 -0.216 0.000 1.028 183 T CA -0.553 61.522 62.100 -0.042 0.000 0.995 183 T CB 0.976 69.825 68.868 -0.031 0.000 1.051 183 T HN 0.293 nan 8.240 nan 0.000 0.470 184 S N 2.867 118.268 115.700 -0.497 0.000 2.566 184 S HA 0.873 5.343 4.470 0.000 0.000 0.298 184 S C -0.925 173.609 174.600 -0.110 0.000 1.083 184 S CA -0.820 57.140 58.200 -0.399 0.000 0.978 184 S CB 1.637 64.265 63.200 -0.952 0.000 1.073 184 S HN 0.860 nan 8.310 nan 0.000 0.491 185 R N 1.797 122.338 120.500 0.067 0.000 2.561 185 R HA 0.697 5.037 4.340 0.000 0.000 0.266 185 R C -1.631 174.791 176.300 0.203 0.000 1.091 185 R CA -0.583 55.531 56.100 0.024 0.000 0.927 185 R CB 0.893 31.172 30.300 -0.034 0.000 1.240 185 R HN 0.839 nan 8.270 nan 0.000 0.449 186 F N -0.046 119.942 119.950 0.063 0.000 2.877 186 F HA 0.749 5.276 4.527 0.000 0.000 0.319 186 F C -1.443 174.414 175.800 0.095 0.000 1.174 186 F CA -0.630 57.413 58.000 0.072 0.000 0.903 186 F CB 1.161 40.206 39.000 0.076 0.000 1.357 186 F HN 0.568 nan 8.300 nan 0.000 0.472 187 S N 0.615 116.470 115.700 0.259 0.000 2.546 187 S HA 0.821 5.291 4.470 0.000 0.000 0.274 187 S C -2.132 172.634 174.600 0.278 0.000 1.121 187 S CA -0.656 57.627 58.200 0.137 0.000 0.887 187 S CB 1.744 64.969 63.200 0.041 0.000 1.094 187 S HN 1.036 nan 8.310 nan 0.000 0.474 188 V N 3.731 123.801 119.914 0.259 0.000 2.555 188 V HA 0.653 4.773 4.120 0.000 0.000 0.302 188 V C -2.221 174.004 176.094 0.218 0.000 1.038 188 V CA -2.075 60.380 62.300 0.257 0.000 0.887 188 V CB 2.031 34.032 31.823 0.297 0.000 0.991 188 V HN 0.934 nan 8.190 nan 0.000 0.434 189 P HA 0.055 nan 4.420 nan 0.000 0.274 189 P C -1.017 176.407 177.300 0.207 0.000 1.260 189 P CA -0.143 63.069 63.100 0.188 0.000 0.793 189 P CB 0.248 32.027 31.700 0.133 0.000 1.048 190 Y N 1.399 121.742 120.300 0.070 0.000 2.697 190 Y HA 0.175 4.726 4.550 0.000 0.000 0.349 190 Y C 0.816 176.689 175.900 -0.045 0.000 1.120 190 Y CA -0.344 57.732 58.100 -0.041 0.000 1.468 190 Y CB -0.378 37.977 38.460 -0.175 0.000 1.182 190 Y HN 0.101 nan 8.280 nan 0.000 0.525 191 V N 3.762 123.520 119.914 -0.260 0.000 3.577 191 V HA 0.404 4.524 4.120 0.000 0.000 0.294 191 V C 1.111 177.014 176.094 -0.319 0.000 1.317 191 V CA 0.081 62.240 62.300 -0.235 0.000 1.169 191 V CB -1.097 30.713 31.823 -0.022 0.000 1.011 191 V HN 0.918 nan 8.190 nan 0.000 0.426 192 G N -0.082 108.279 108.800 -0.732 0.000 2.544 192 G HA2 0.366 4.326 3.960 0.000 0.000 0.242 192 G HA3 0.366 4.326 3.960 0.000 0.000 0.242 192 G C 0.559 175.236 174.900 -0.372 0.000 1.247 192 G CA -0.374 44.488 45.100 -0.398 0.000 0.840 192 G HN 0.329 nan 8.290 nan 0.000 0.578 193 L N 0.932 122.076 121.223 -0.132 0.000 2.131 193 L HA 0.103 4.443 4.340 0.000 0.000 0.206 193 L C 2.238 179.066 176.870 -0.070 0.000 1.087 193 L CA 1.024 55.808 54.840 -0.094 0.000 0.767 193 L CB -0.460 41.570 42.059 -0.047 0.000 0.917 193 L HN 0.625 nan 8.230 nan 0.000 0.441 194 A N -0.913 121.888 122.820 -0.032 0.000 2.829 194 A HA 0.296 4.616 4.320 0.000 0.000 0.248 194 A C 1.510 179.131 177.584 0.061 0.000 1.654 194 A CA 0.104 52.134 52.037 -0.012 0.000 0.860 194 A CB 0.211 19.192 19.000 -0.033 0.000 1.696 194 A HN 0.020 nan 8.150 nan 0.000 0.576 195 S N -1.062 114.625 115.700 -0.021 0.000 2.478 195 S HA 0.466 4.936 4.470 0.000 0.000 0.222 195 S C 0.596 175.116 174.600 -0.132 0.000 1.008 195 S CA 0.625 58.789 58.200 -0.059 0.000 0.928 195 S CB -0.089 62.992 63.200 -0.199 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.134 122.905 122.820 -0.082 0.000 2.593 196 A HA 0.719 5.039 4.320 0.000 0.000 0.290 196 A C -1.822 175.878 177.584 0.193 0.000 1.126 196 A CA -0.616 51.385 52.037 -0.059 0.000 0.695 196 A CB 0.597 19.551 19.000 -0.075 0.000 1.290 196 A HN 0.125 nan 8.150 nan 0.000 0.414 197 Y N 1.465 121.877 120.300 0.187 0.000 2.304 197 Y HA 0.244 4.794 4.550 0.000 0.000 0.328 197 Y C 0.865 176.884 175.900 0.198 0.000 1.123 197 Y CA -0.929 57.251 58.100 0.133 0.000 1.218 197 Y CB 0.798 39.281 38.460 0.040 0.000 1.207 197 Y HN 0.602 nan 8.280 nan 0.000 0.495 198 N N 2.458 121.335 118.700 0.295 0.000 2.430 198 N HA 0.049 4.789 4.740 0.000 0.000 0.265 198 N C 0.070 175.658 175.510 0.130 0.000 1.100 198 N CA -0.177 53.062 53.050 0.315 0.000 0.961 198 N CB 0.924 39.569 38.487 0.264 0.000 1.075 198 N HN 0.681 nan 8.380 nan 0.000 0.478 199 C N 2.684 122.042 119.300 0.098 0.000 2.448 199 C HA 0.106 4.566 4.460 0.000 0.000 0.280 199 C C 0.393 174.965 174.990 -0.697 0.000 1.398 199 C CA 0.465 59.350 59.018 -0.220 0.000 1.774 199 C CB -1.237 26.427 27.740 -0.126 0.000 1.888 199 C HN 0.580 nan 8.230 nan 0.000 0.519 200 F N -2.158 117.822 119.950 0.050 0.000 2.626 200 F HA 0.511 5.038 4.527 0.000 0.000 0.311 200 F C -0.676 175.190 175.800 0.110 0.000 1.088 200 F CA -1.054 56.966 58.000 0.033 0.000 0.949 200 F CB 1.314 40.307 39.000 -0.012 0.000 1.322 200 F HN -0.107 nan 8.300 nan 0.000 0.461 201 Y N 1.854 122.190 120.300 0.060 0.000 2.287 201 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 201 Y C -1.259 174.537 175.900 -0.174 0.000 1.139 201 Y CA -1.748 56.336 58.100 -0.027 0.000 1.167 201 Y CB 1.184 39.609 38.460 -0.058 0.000 1.158 201 Y HN 0.615 nan 8.280 nan 0.000 0.434 202 D N 3.964 124.072 120.400 -0.486 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 175.979 176.300 -0.626 0.000 1.161 202 D CA 0.477 54.216 54.000 -0.435 0.000 1.003 202 D CB -0.133 40.611 40.800 -0.092 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.495 108.549 108.800 -1.242 0.000 2.682 203 G HA2 0.511 4.471 3.960 0.000 0.000 0.303 203 G HA3 0.511 4.471 3.960 0.000 0.000 0.303 203 G C -1.687 172.780 174.900 -0.722 0.000 1.341 203 G CA -0.768 43.762 45.100 -0.950 0.000 0.784 203 G HN 0.177 nan 8.290 nan 0.000 0.497 204 Y N -1.023 119.388 120.300 0.185 0.000 2.662 204 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 204 Y C 1.577 177.685 175.900 0.347 0.000 1.066 204 Y CA -0.130 58.140 58.100 0.284 0.000 1.116 204 Y CB 2.273 40.829 38.460 0.161 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.837 115.160 115.700 0.496 0.000 2.501 205 S HA 0.090 4.560 4.470 0.000 0.000 0.220 205 S C -0.064 174.806 174.600 0.451 0.000 0.997 205 S CA 0.814 59.235 58.200 0.367 0.000 0.919 205 S CB -0.482 62.862 63.200 0.240 0.000 0.778 205 S HN 0.828 nan 8.310 nan 0.000 0.523 206 H N -0.842 118.339 119.070 0.186 0.000 2.917 206 H HA 0.353 4.909 4.556 0.000 0.000 0.299 206 H C -2.215 173.172 175.328 0.099 0.000 1.418 206 H CA -1.217 54.902 56.048 0.118 0.000 1.138 206 H CB -0.445 29.355 29.762 0.065 0.000 1.830 206 H HN -0.010 nan 8.280 nan 0.000 0.514 207 D N 1.320 121.697 120.400 -0.039 0.000 2.608 207 D HA 0.119 4.759 4.640 0.000 0.000 0.224 207 D C -0.536 175.573 176.300 -0.319 0.000 1.123 207 D CA 0.335 54.241 54.000 -0.156 0.000 1.030 207 D CB 0.345 41.111 40.800 -0.056 0.000 1.093 207 D HN 0.392 nan 8.370 nan 0.000 0.497 208 D N -0.366 119.692 120.400 -0.570 0.000 2.217 208 D HA 0.363 5.003 4.640 0.000 0.000 0.248 208 D C 0.780 176.876 176.300 -0.339 0.000 1.008 208 D CA -0.813 52.897 54.000 -0.484 0.000 0.914 208 D CB 1.596 41.979 40.800 -0.696 0.000 1.182 208 D HN 0.081 nan 8.370 nan 0.000 0.451 209 A N 2.146 124.835 122.820 -0.217 0.000 2.123 209 A HA 0.040 4.360 4.320 0.000 0.000 0.214 209 A C 1.147 178.631 177.584 -0.167 0.000 1.152 209 A CA 0.702 52.624 52.037 -0.191 0.000 0.728 209 A CB 0.007 18.933 19.000 -0.123 0.000 0.814 209 A HN 0.539 nan 8.150 nan 0.000 0.464 210 E N -0.581 119.543 120.200 -0.127 0.000 2.714 210 E HA 0.088 4.438 4.350 0.000 0.000 0.219 210 E C 0.147 176.739 176.600 -0.013 0.000 0.979 210 E CA 0.015 56.380 56.400 -0.057 0.000 1.092 210 E CB 0.129 29.817 29.700 -0.020 0.000 1.049 210 E HN 0.354 nan 8.360 nan 0.000 0.487 211 T N 0.764 115.291 114.554 -0.045 0.000 2.813 211 T HA 0.071 4.421 4.350 0.000 0.000 0.297 211 T C 0.433 175.271 174.700 0.229 0.000 1.036 211 T CA -0.227 61.940 62.100 0.111 0.000 1.044 211 T CB 0.797 69.740 68.868 0.125 0.000 0.993 211 T HN -0.169 nan 8.240 nan 0.000 0.535 212 Q N 1.367 121.326 119.800 0.265 0.000 2.394 212 Q HA 0.239 4.579 4.340 0.000 0.000 0.248 212 Q C -0.935 175.317 176.000 0.419 0.000 0.992 212 Q CA -0.046 55.928 55.803 0.285 0.000 0.888 212 Q CB 0.895 29.752 28.738 0.198 0.000 1.257 212 Q HN 0.755 nan 8.270 nan 0.000 0.462 213 Y N -0.500 119.912 120.300 0.186 0.000 2.528 213 Y HA 0.570 5.120 4.550 0.000 0.000 0.335 213 Y C 0.413 176.316 175.900 0.004 0.000 1.093 213 Y CA 0.772 58.845 58.100 -0.045 0.000 1.134 213 Y CB 1.336 39.752 38.460 -0.074 0.000 1.253 213 Y HN 0.784 nan 8.280 nan 0.000 0.478 214 G N 3.300 111.829 108.800 -0.451 0.000 2.337 214 G HA2 -0.197 3.763 3.960 0.000 0.000 0.197 214 G HA3 -0.197 3.763 3.960 0.000 0.000 0.197 214 G C -0.468 174.424 174.900 -0.014 0.000 1.238 214 G CA -0.219 44.689 45.100 -0.320 0.000 1.119 214 G HN 1.112 nan 8.290 nan 0.000 0.514 215 I N 0.960 121.527 120.570 -0.003 0.000 4.035 215 I HA 0.119 4.289 4.170 0.000 0.000 0.321 215 I C 2.318 178.422 176.117 -0.022 0.000 1.289 215 I CA 1.616 62.920 61.300 0.006 0.000 1.236 215 I CB -0.210 37.769 38.000 -0.035 0.000 1.076 215 I HN 0.590 nan 8.210 nan 0.000 0.418 216 T N 0.680 115.234 114.554 0.000 0.000 2.869 216 T HA -0.181 4.169 4.350 0.000 0.000 0.270 216 T C 1.800 176.516 174.700 0.026 0.000 1.082 216 T CA 1.620 63.729 62.100 0.015 0.000 1.123 216 T CB -0.549 68.345 68.868 0.043 0.000 0.856 216 T HN 0.396 nan 8.240 nan 0.000 0.499 217 V N -0.390 119.537 119.914 0.022 0.000 2.685 217 V HA 0.157 4.277 4.120 0.000 0.000 0.244 217 V C 1.979 178.034 176.094 -0.064 0.000 1.054 217 V CA 0.756 63.060 62.300 0.008 0.000 1.076 217 V CB -0.146 31.726 31.823 0.081 0.000 0.725 217 V HN 0.279 nan 8.190 nan 0.000 0.467 218 L N 1.570 122.717 121.223 -0.126 0.000 2.049 218 L HA 0.181 4.521 4.340 0.000 0.000 0.203 218 L C 1.593 178.423 176.870 -0.067 0.000 1.074 218 L CA 1.812 56.540 54.840 -0.185 0.000 0.749 218 L CB -1.019 40.828 42.059 -0.353 0.000 0.907 218 L HN 0.667 nan 8.230 nan 0.000 0.439 219 N N 0.059 118.726 118.700 -0.054 0.000 2.971 219 N HA -0.118 4.622 4.740 0.000 0.000 0.294 219 N C -0.737 174.774 175.510 0.001 0.000 1.210 219 N CA 0.277 53.301 53.050 -0.044 0.000 1.157 219 N CB -0.770 37.662 38.487 -0.092 0.000 1.450 219 N HN 0.288 nan 8.380 nan 0.000 0.527 220 H N 3.110 122.129 119.070 -0.085 0.000 2.690 220 H HA 0.326 4.882 4.556 0.000 0.000 0.280 220 H C 0.259 175.549 175.328 -0.064 0.000 1.138 220 H CA -0.463 55.540 56.048 -0.075 0.000 1.241 220 H CB 0.579 30.302 29.762 -0.064 0.000 1.394 220 H HN 0.351 nan 8.280 nan 0.000 0.489 221 M N 3.124 122.578 119.600 -0.242 0.000 2.289 221 M HA 0.263 4.743 4.480 0.000 0.000 0.335 221 M C 0.794 177.036 176.300 -0.097 0.000 0.961 221 M CA 0.615 55.823 55.300 -0.154 0.000 1.018 221 M CB 0.525 33.039 32.600 -0.144 0.000 1.678 221 M HN 0.794 nan 8.290 nan 0.000 0.589 222 G N 1.894 110.544 108.800 -0.249 0.000 2.796 222 G HA2 -0.172 3.788 3.960 0.000 0.000 0.571 222 G HA3 -0.172 3.788 3.960 0.000 0.000 0.571 222 G C -0.385 174.427 174.900 -0.146 0.000 1.370 222 G CA -0.208 44.779 45.100 -0.190 0.000 0.856 222 G HN 0.542 nan 8.290 nan 0.000 0.538 223 S N -1.333 114.293 115.700 -0.123 0.000 2.621 223 S HA 0.784 5.254 4.470 0.000 0.000 0.302 223 S C -0.129 174.447 174.600 -0.040 0.000 1.093 223 S CA 0.033 58.152 58.200 -0.136 0.000 1.017 223 S CB 2.137 65.287 63.200 -0.083 0.000 1.077 223 S HN 1.542 nan 8.310 nan 0.000 0.517 224 M N 2.622 122.177 119.600 -0.075 0.000 2.125 224 M HA 0.667 5.147 4.480 0.000 0.000 0.321 224 M C -0.726 175.380 176.300 -0.324 0.000 0.983 224 M CA -0.483 54.732 55.300 -0.142 0.000 0.934 224 M CB 1.096 33.625 32.600 -0.119 0.000 1.542 224 M HN 0.932 nan 8.290 nan 0.000 0.424 225 A N 4.960 127.614 122.820 -0.277 0.000 2.290 225 A HA 0.779 5.099 4.320 0.000 0.000 0.310 225 A C -1.453 176.067 177.584 -0.105 0.000 1.202 225 A CA -0.375 51.609 52.037 -0.088 0.000 0.837 225 A CB 0.243 19.211 19.000 -0.054 0.000 1.139 225 A HN 0.802 nan 8.150 nan 0.000 0.509 226 F N 1.136 121.372 119.950 0.477 0.000 2.522 226 F HA 0.804 5.331 4.527 0.000 0.000 0.324 226 F C 0.631 176.595 175.800 0.273 0.000 1.077 226 F CA -0.437 57.769 58.000 0.342 0.000 0.944 226 F CB 2.176 41.327 39.000 0.251 0.000 1.175 226 F HN 0.830 nan 8.300 nan 0.000 0.468 227 R N 1.443 122.070 120.500 0.213 0.000 2.716 227 R HA 0.704 5.044 4.340 0.000 0.000 0.271 227 R C -2.195 174.087 176.300 -0.029 0.000 1.028 227 R CA -0.861 55.244 56.100 0.008 0.000 0.883 227 R CB 1.338 31.331 30.300 -0.513 0.000 1.250 227 R HN 0.639 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.809 120.570 -0.027 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.911 177.052 176.117 0.040 0.000 0.985 228 I CA -0.824 60.451 61.300 -0.043 0.000 1.260 228 I CB 2.092 40.034 38.000 -0.096 0.000 1.389 228 I HN 0.507 nan 8.210 nan 0.000 0.484 229 V N 4.160 124.116 119.914 0.070 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.901 176.094 0.199 0.000 1.075 229 V CA 0.658 63.069 62.300 0.184 0.000 1.096 229 V CB -0.812 31.123 31.823 0.187 0.000 0.724 229 V HN 0.724 nan 8.190 nan 0.000 0.467 230 N N 1.276 120.012 118.700 0.060 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.281 175.762 175.510 -0.048 0.000 1.242 230 N CA 0.152 53.210 53.050 0.014 0.000 0.898 230 N CB 0.309 38.777 38.487 -0.031 0.000 1.100 230 N HN 0.332 nan 8.380 nan 0.000 0.443 231 E N 0.543 120.735 120.200 -0.013 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.379 176.600 -0.170 0.000 1.257 231 E CA -0.230 56.127 56.400 -0.071 0.000 0.960 231 E CB 0.156 29.831 29.700 -0.042 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.694 119.070 -0.168 0.000 2.525 232 H HA 0.288 4.844 4.556 0.000 0.000 0.339 232 H C -0.396 174.846 175.328 -0.144 0.000 1.109 232 H CA -0.592 55.342 56.048 -0.189 0.000 1.352 232 H CB 0.704 30.344 29.762 -0.204 0.000 1.461 232 H HN 0.106 nan 8.280 nan 0.000 0.533 233 D N 1.573 121.869 120.400 -0.173 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.347 176.300 -0.137 0.000 1.214 233 D CA -0.534 53.342 54.000 -0.206 0.000 1.067 233 D CB 0.856 41.450 40.800 -0.344 0.000 1.117 233 D HN 0.901 nan 8.370 nan 0.000 0.578 234 E N -0.256 119.840 120.200 -0.173 0.000 2.106 234 E HA -0.126 4.224 4.350 0.000 0.000 0.192 234 E C 0.607 177.120 176.600 -0.145 0.000 0.984 234 E CA 0.757 57.107 56.400 -0.083 0.000 0.806 234 E CB 0.128 29.814 29.700 -0.023 0.000 0.750 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.602 119.070 -0.113 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.937 175.328 -0.096 0.000 1.457 235 H CA -0.676 55.299 56.048 -0.122 0.000 1.459 235 H CB 0.518 30.175 29.762 -0.176 0.000 1.728 235 H HN -0.147 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.469 120.400 0.108 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.491 176.600 0.108 0.000 0.955 236 K CA -0.570 55.730 56.287 0.021 0.000 0.855 236 K CB 1.490 33.979 32.500 -0.018 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.814 114.554 0.038 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.457 174.700 -0.018 0.000 1.000 237 T CA -0.686 61.440 62.100 0.043 0.000 0.989 237 T CB 0.904 69.812 68.868 0.067 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.600 124.809 121.223 -0.024 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.513 176.870 -0.042 0.000 1.046 238 L CA -0.314 54.501 54.840 -0.041 0.000 0.805 238 L CB 1.413 43.446 42.059 -0.043 0.000 1.193 238 L HN 0.420 nan 8.230 nan 0.000 0.426 239 V N 3.793 123.675 119.914 -0.053 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.195 175.852 176.094 -0.077 0.000 1.025 239 V CA -0.923 61.344 62.300 -0.056 0.000 0.859 239 V CB 1.891 33.680 31.823 -0.057 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.222 125.574 120.400 -0.079 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.310 176.600 -0.136 0.000 0.947 240 K CA -0.471 55.746 56.287 -0.117 0.000 0.819 240 K CB 1.340 33.780 32.500 -0.099 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.946 120.570 -0.239 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.881 176.117 -0.314 0.000 0.991 241 I CA -0.742 60.380 61.300 -0.297 0.000 1.227 241 I CB 1.470 39.095 38.000 -0.625 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.185 125.578 120.500 -0.178 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.949 176.300 -0.215 0.000 0.950 242 R CA -0.676 55.275 56.100 -0.247 0.000 0.837 242 R CB 2.107 32.330 30.300 -0.128 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.673 119.914 -0.321 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.270 176.094 -0.246 0.000 1.036 243 V CA -0.535 61.702 62.300 -0.104 0.000 0.889 243 V CB 0.625 32.393 31.823 -0.093 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.837 120.300 0.122 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.216 175.900 0.036 0.000 1.067 244 Y CA -0.541 57.591 58.100 0.054 0.000 1.114 244 Y CB 1.324 39.772 38.460 -0.021 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.830 119.070 -0.058 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.696 175.328 -0.289 0.000 1.074 245 H CA -0.975 54.856 56.048 -0.362 0.000 1.203 245 H CB 1.561 31.102 29.762 -0.370 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.522 120.500 -0.851 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 -0.824 0.000 0.955 246 R CA -0.726 55.011 56.100 -0.605 0.000 0.853 246 R CB 1.197 31.264 30.300 -0.389 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.200 122.820 -0.641 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.688 177.584 -0.383 0.000 1.113 247 A CA -0.317 51.351 52.037 -0.615 0.000 0.790 247 A CB 0.315 18.768 19.000 -0.912 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.670 120.400 -0.316 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.441 176.600 -0.420 0.000 0.933 248 K CA -0.913 55.101 56.287 -0.456 0.000 0.798 248 K CB 1.129 33.250 32.500 -0.632 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.105 119.070 0.021 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.632 175.328 0.050 0.000 1.301 249 H CA -0.122 55.943 56.048 0.029 0.000 1.190 249 H CB -1.655 28.133 29.762 0.043 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.777 119.914 0.107 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.838 176.094 -0.056 0.000 1.055 250 V CA 0.313 62.665 62.300 0.087 0.000 1.050 250 V CB 1.701 33.531 31.823 0.012 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.251 120.200 -0.129 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.140 176.600 -0.716 0.000 0.890 251 E CA -0.492 55.611 56.400 -0.494 0.000 0.770 251 E CB 1.895 31.307 29.700 -0.480 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.796 122.820 -0.904 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.726 177.584 -0.576 0.000 1.068 252 A CA -0.648 50.982 52.037 -0.678 0.000 0.744 252 A CB 1.050 19.336 19.000 -1.190 0.000 1.239 252 A HN 0.566 nan 8.150 nan 0.000 0.435 253 W N 1.774 123.140 121.300 0.111 0.000 2.781 253 W HA 0.486 5.146 4.660 0.000 0.000 0.345 253 W C -0.292 176.381 176.519 0.256 0.000 1.085 253 W CA -0.786 56.674 57.345 0.191 0.000 1.198 253 W CB 1.143 30.760 29.460 0.262 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.657 122.485 120.570 0.430 0.000 7.874 254 I HA -0.216 3.954 4.170 0.000 0.000 0.126 254 I C -2.196 174.070 176.117 0.248 0.000 1.833 254 I CA -0.291 61.181 61.300 0.287 0.000 2.070 254 I CB -1.857 36.277 38.000 0.223 0.000 3.702 254 I HN -0.040 nan 8.210 nan 0.000 0.179 255 P HA 0.292 nan 4.420 nan 0.000 0.269 255 P C -0.159 177.149 177.300 0.012 0.000 1.215 255 P CA 0.191 63.364 63.100 0.122 0.000 0.780 255 P CB 0.833 32.592 31.700 0.098 0.000 0.898 256 R N 0.774 121.232 120.500 -0.069 0.000 2.905 256 R HA 0.801 5.141 4.340 0.000 0.000 0.260 256 R C -0.551 175.687 176.300 -0.104 0.000 1.086 256 R CA -1.340 54.698 56.100 -0.104 0.000 0.978 256 R CB 0.707 30.900 30.300 -0.179 0.000 1.215 256 R HN 0.373 nan 8.270 nan 0.000 0.480 257 A N 1.865 124.626 122.820 -0.100 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.891 175.651 177.584 -0.071 0.000 1.069 257 A CA -0.892 51.097 52.037 -0.080 0.000 0.763 257 A CB -0.654 18.297 19.000 -0.080 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 -0.124 177.160 177.300 -0.028 0.000 1.230 258 P CA -0.473 62.610 63.100 -0.028 0.000 0.788 258 P CB 0.396 32.082 31.700 -0.022 0.000 0.949 259 R N 0.933 121.431 120.500 -0.003 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.820 177.053 176.300 -0.112 0.000 1.047 259 R CA 0.184 56.247 56.100 -0.062 0.000 1.018 259 R CB 0.132 30.359 30.300 -0.121 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 -0.150 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.045 177.584 -0.182 0.000 1.292 260 A CA 0.101 52.051 52.037 -0.146 0.000 0.700 260 A CB 0.080 18.994 19.000 -0.143 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.895 121.223 -0.249 0.000 2.454 261 L HA 0.328 4.668 4.340 0.000 0.000 0.256 261 L C -2.164 174.562 176.870 -0.240 0.000 1.136 261 L CA -2.219 52.485 54.840 -0.227 0.000 0.804 261 L CB 0.143 42.012 42.059 -0.318 0.000 1.181 261 L HN 0.131 nan 8.230 nan 0.000 0.469 262 P HA 0.089 nan 4.420 nan 0.000 0.272 262 P C -1.377 175.855 177.300 -0.113 0.000 1.240 262 P CA -0.087 62.948 63.100 -0.108 0.000 0.791 262 P CB 0.390 32.094 31.700 0.007 0.000 0.978 263 Y N -0.462 119.887 120.300 0.081 0.000 2.376 263 Y HA 0.301 4.851 4.550 0.000 0.000 0.325 263 Y C 1.932 177.881 175.900 0.081 0.000 1.199 263 Y CA 0.323 58.476 58.100 0.089 0.000 1.206 263 Y CB 1.190 39.691 38.460 0.068 0.000 1.229 263 Y HN 0.415 nan 8.280 nan 0.000 0.480 264 T N -3.702 111.013 114.554 0.269 0.000 3.010 264 T HA 0.266 4.616 4.350 0.000 0.000 0.252 264 T C 0.266 175.048 174.700 0.137 0.000 0.963 264 T CA 0.209 62.408 62.100 0.165 0.000 0.952 264 T CB 0.181 69.123 68.868 0.123 0.000 1.182 264 T HN 0.398 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.484 115.700 0.147 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.533 174.600 0.064 0.000 1.121 265 S CA -0.872 57.386 58.200 0.096 0.000 0.887 265 S CB 1.243 64.502 63.200 0.097 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.072 120.570 0.034 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 38.497 38.000 0.006 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.852 108.800 -0.023 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 0.182 175.092 174.900 0.017 0.000 0.979 267 G CA -0.202 44.883 45.100 -0.025 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.313 120.500 0.071 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.413 176.300 0.182 0.000 0.996 268 R CA -0.129 56.041 56.100 0.116 0.000 0.961 268 R CB 0.333 30.711 30.300 0.130 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.155 114.554 0.218 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 0.270 0.000 1.131 269 T CA -0.261 62.005 62.100 0.277 0.000 1.074 269 T CB -0.312 68.727 68.868 0.285 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 0.066 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 0.031 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 -0.007 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 0.081 0.000 1.228 272 P CA -0.492 62.661 63.100 0.088 0.000 0.786 272 P CB 1.358 33.115 31.700 0.097 0.000 0.927 273 K N 1.761 122.174 120.400 0.021 0.000 2.202 273 K HA 0.118 4.438 4.320 0.000 0.000 0.264 273 K C 0.160 176.790 176.600 0.049 0.000 1.010 273 K CA -0.454 55.846 56.287 0.023 0.000 0.940 273 K CB -0.167 32.331 32.500 -0.002 0.000 0.983 273 K HN 0.451 nan 8.250 nan 0.000 0.475 274 N N -0.099 118.634 118.700 0.055 0.000 2.607 274 N HA -0.214 4.526 4.740 0.000 0.000 0.285 274 N C -0.688 174.857 175.510 0.057 0.000 1.151 274 N CA 0.506 53.584 53.050 0.048 0.000 0.749 274 N CB -0.820 37.686 38.487 0.032 0.000 0.923 274 N HN 0.623 nan 8.380 nan 0.000 0.552 275 T N -0.154 114.446 114.554 0.076 0.000 2.893 275 T HA 0.376 4.726 4.350 0.000 0.000 0.279 275 T C -0.116 174.607 174.700 0.038 0.000 0.991 275 T CA -0.552 61.590 62.100 0.070 0.000 0.950 275 T CB 1.095 70.034 68.868 0.118 0.000 1.223 275 T HN 0.315 nan 8.240 nan 0.000 0.585 276 E N 0.895 121.106 120.200 0.019 0.000 2.249 276 E HA 0.433 4.783 4.350 0.000 0.000 0.263 276 E C -2.446 174.151 176.600 -0.005 0.000 0.950 276 E CA -2.164 54.241 56.400 0.008 0.000 0.827 276 E CB 1.130 30.833 29.700 0.005 0.000 1.220 276 E HN 0.408 nan 8.360 nan 0.000 0.411 277 P HA -0.085 nan 4.420 nan 0.000 0.262 277 P C 0.191 177.476 177.300 -0.024 0.000 1.182 277 P CA 0.160 63.249 63.100 -0.017 0.000 0.761 277 P CB 0.581 32.274 31.700 -0.011 0.000 0.795 278 V N 4.029 123.920 119.914 -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 -0.035 0.000 1.159 278 V CA 0.426 62.700 62.300 -0.044 0.000 1.125 278 V CB -0.341 31.440 31.823 -0.070 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 -0.018 0.000 1.019 279 I CA -0.232 61.053 61.300 -0.025 0.000 1.302 279 I CB 0.905 38.890 38.000 -0.026 0.000 1.401 279 I HN 0.054 nan 8.210 nan 0.000 0.485 280 K N 6.346 126.738 120.400 -0.014 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 0.212 56.493 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 3.968 124.362 120.400 -0.009 0.000 2.350 281 K HA 0.046 4.367 4.320 0.000 0.000 0.279 281 K C -0.104 176.491 176.600 -0.009 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 -0.021 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 -0.009 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 -0.013 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 -0.019 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 -0.866 119.504 120.400 -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 -0.059 0.000 0.906 285 D CB 0.865 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 -0.063 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.636 177.688 176.117 -0.109 0.000 1.136 286 I CA 1.202 62.462 61.300 -0.066 0.000 1.425 286 I CB 0.175 38.145 38.000 -0.050 0.000 1.079 286 I HN 0.222 nan 8.210 nan 0.000 0.425 287 K N 0.494 120.815 120.400 -0.131 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 0.433 115.976 115.700 -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 -0.325 0.000 1.343 288 S CA -0.224 57.818 58.200 -0.264 0.000 1.036 288 S CB 0.170 63.305 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 -0.006 0.000 1.940 289 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758