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 2r07_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 1.610 121.618 119.914 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 0.002 0.000 1.102 37 N CA 0.968 54.019 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 57.339 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 0.007 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 -0.140 122.685 122.820 0.007 0.000 2.279 41 A HA 0.804 5.124 4.320 0.000 0.000 0.303 41 A C 0.392 177.980 177.584 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 19.853 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 43.887 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 -0.203 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 -0.412 115.133 115.700 -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 63.022 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 0.479 177.116 176.600 0.061 0.000 1.054 64 E CA 0.600 57.007 56.400 0.012 0.000 0.874 64 E CB 0.105 29.823 29.700 0.029 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 0.010 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 0.018 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.877 120.400 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 0.015 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 0.061 0.000 1.082 67 V CA 1.956 64.293 62.300 0.062 0.000 1.101 67 V CB -0.540 31.220 31.823 -0.104 0.000 0.693 67 V HN 0.595 nan 8.190 nan 0.000 0.479 68 E N -0.150 120.056 120.200 0.011 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 0.012 0.000 0.985 68 E CA 1.751 58.149 56.400 -0.004 0.000 0.814 68 E CB -0.583 29.112 29.700 -0.009 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 2.366 177.420 174.990 0.107 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 0.060 0.000 2.030 69 C HN 0.635 nan 8.230 nan 0.000 0.490 70 F N 1.336 121.287 119.950 0.001 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.572 175.800 0.020 0.000 1.097 70 F CA 1.745 59.765 58.000 0.033 0.000 1.264 70 F CB -0.209 38.842 39.000 0.085 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.873 120.346 121.223 -0.006 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 55.252 54.840 -0.148 0.000 0.900 71 L CB -0.501 41.502 42.059 -0.094 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.862 108.800 -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 0.543 175.356 174.900 -0.145 0.000 1.222 72 G CA -0.388 44.622 45.100 -0.150 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 -0.137 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 176.005 176.300 -0.113 0.000 0.976 73 R CA -0.824 55.209 56.100 -0.113 0.000 0.963 73 R CB 1.270 31.520 30.300 -0.083 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.058 122.820 -0.096 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.494 177.584 0.050 0.000 1.072 74 A CA 0.113 52.126 52.037 -0.039 0.000 0.761 74 A CB 0.009 18.980 19.000 -0.049 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.611 122.820 0.105 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.600 177.584 0.131 0.000 1.094 75 A CA -0.360 51.742 52.037 0.109 0.000 0.765 75 A CB 0.841 19.858 19.000 0.029 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 122.004 119.300 0.038 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.390 174.990 -0.191 0.000 1.339 76 C CA 0.457 59.274 59.018 -0.335 0.000 1.810 76 C CB -0.954 26.574 27.740 -0.354 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.321 119.914 -0.192 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.122 176.094 -0.065 0.000 1.386 77 V CA 0.592 62.870 62.300 -0.037 0.000 1.053 77 V CB -0.981 30.916 31.823 0.122 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.989 119.070 -0.402 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.023 175.328 -0.499 0.000 1.096 78 H CA -0.270 55.451 56.048 -0.544 0.000 1.385 78 H CB 1.892 30.944 29.762 -1.184 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.155 119.914 -0.852 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.800 176.094 -0.837 0.000 1.022 79 V CA -0.339 61.553 62.300 -0.681 0.000 0.850 79 V CB 1.443 33.035 31.823 -0.386 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.429 114.554 -0.697 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.192 174.700 -0.281 0.000 1.011 80 T CA -0.456 61.380 62.100 -0.441 0.000 1.014 80 T CB 2.018 70.732 68.868 -0.257 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.123 120.200 -0.161 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.090 176.600 -0.052 0.000 0.953 81 E CA -0.866 55.463 56.400 -0.119 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 -0.495 120.050 120.570 -0.042 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.063 176.117 -0.032 0.000 1.110 82 I CA -0.990 60.310 61.300 -0.001 0.000 1.019 82 I CB 2.175 40.212 38.000 0.061 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.222 119.800 -0.044 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.381 176.000 -0.127 0.000 1.105 83 Q CA -0.947 54.812 55.803 -0.074 0.000 0.815 83 Q CB 2.334 31.029 28.738 -0.071 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.502 120.123 118.700 -0.132 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.651 173.750 175.510 -0.182 0.000 0.983 84 N CA -0.260 52.670 53.050 -0.200 0.000 0.937 84 N CB 0.803 39.194 38.487 -0.161 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.983 121.237 120.400 -0.243 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.509 174.913 176.600 -0.297 0.000 1.010 85 K CA -0.924 55.237 56.287 -0.209 0.000 0.889 85 K CB 0.523 32.917 32.500 -0.176 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.754 120.904 120.400 -0.416 0.000 2.434 86 D HA 0.132 4.772 4.640 0.000 0.000 0.252 86 D C 0.492 176.589 176.300 -0.339 0.000 1.185 86 D CA 0.188 53.806 54.000 -0.637 0.000 0.886 86 D CB 1.349 41.599 40.800 -0.916 0.000 1.148 86 D HN 0.615 nan 8.370 nan 0.000 0.483 87 A N 3.514 126.180 122.820 -0.257 0.000 2.251 87 A HA 0.051 4.371 4.320 0.000 0.000 0.209 87 A C 1.165 178.721 177.584 -0.045 0.000 1.187 87 A CA -0.054 51.868 52.037 -0.191 0.000 0.823 87 A CB -0.227 18.640 19.000 -0.222 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.519 114.554 -0.060 0.000 2.822 88 T HA 0.344 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.043 174.700 -0.001 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 3.341 112.168 108.800 0.046 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 -0.015 174.922 174.900 0.062 0.000 1.010 89 G CA -0.426 44.703 45.100 0.048 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.423 121.054 120.570 0.102 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.548 176.788 176.117 0.205 0.000 0.991 90 I CA -1.816 59.557 61.300 0.123 0.000 1.227 90 I CB 1.435 39.481 38.000 0.077 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.286 123.775 120.400 0.148 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.541 176.937 176.300 0.160 0.000 1.016 91 D CA 0.834 54.916 54.000 0.137 0.000 0.870 91 D CB 0.196 41.046 40.800 0.085 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.247 118.586 118.700 0.222 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.321 176.018 175.510 0.312 0.000 1.262 92 N CA -0.241 52.937 53.050 0.212 0.000 0.780 92 N CB 0.367 38.926 38.487 0.121 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.965 119.070 0.247 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.458 175.328 0.196 0.000 1.097 93 H CA 1.247 57.501 56.048 0.343 0.000 1.311 93 H CB 0.469 30.617 29.762 0.643 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.335 120.500 0.238 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.129 176.300 -0.121 0.000 1.131 94 R CA 1.646 57.566 56.100 -0.300 0.000 0.960 94 R CB -0.322 29.831 30.300 -0.244 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.357 120.200 0.010 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.617 176.600 0.015 0.000 0.995 95 E CA 0.875 57.283 56.400 0.012 0.000 0.836 95 E CB 0.021 29.742 29.700 0.034 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.742 122.820 0.038 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.762 177.584 -0.008 0.000 1.213 96 A CA -0.029 52.016 52.037 0.013 0.000 0.840 96 A CB 0.034 19.044 19.000 0.018 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.849 119.542 120.400 -0.014 0.000 3.071 97 K HA -0.197 4.123 4.320 0.000 0.000 0.265 97 K C 0.454 177.070 176.600 0.027 0.000 1.060 97 K CA 0.806 57.083 56.287 -0.017 0.000 0.767 97 K CB -2.631 29.858 32.500 -0.018 0.000 1.241 97 K HN 0.563 nan 8.250 nan 0.000 0.486 98 L N -0.531 120.746 121.223 0.090 0.000 2.551 98 L HA 0.027 4.367 4.340 0.000 0.000 0.228 98 L C 0.718 177.825 176.870 0.396 0.000 1.153 98 L CA 0.825 55.744 54.840 0.132 0.000 0.851 98 L CB -0.125 41.991 42.059 0.096 0.000 0.959 98 L HN 0.398 nan 8.230 nan 0.000 0.451 99 F N -2.979 117.072 119.950 0.169 0.000 2.822 99 F HA 0.346 4.873 4.527 0.000 0.000 0.323 99 F C -1.389 174.582 175.800 0.285 0.000 1.133 99 F CA -1.374 56.777 58.000 0.251 0.000 0.941 99 F CB 0.381 39.594 39.000 0.356 0.000 1.263 99 F HN -0.195 nan 8.300 nan 0.000 0.451 100 N N -0.033 118.811 118.700 0.241 0.000 3.243 100 N HA 0.702 5.442 4.740 0.000 0.000 0.280 100 N C -2.508 173.245 175.510 0.405 0.000 1.545 100 N CA -0.397 52.734 53.050 0.135 0.000 0.854 100 N CB 2.547 41.145 38.487 0.185 0.000 1.612 100 N HN 0.945 nan 8.380 nan 0.000 0.577 101 D N -1.592 119.015 120.400 0.344 0.000 2.713 101 D HA 0.294 4.934 4.640 0.000 0.000 0.306 101 D C -1.892 174.684 176.300 0.460 0.000 1.299 101 D CA -0.479 53.760 54.000 0.399 0.000 0.823 101 D CB 0.649 41.575 40.800 0.210 0.000 1.353 101 D HN 0.479 nan 8.370 nan 0.000 0.447 102 W N 1.679 123.056 121.300 0.129 0.000 2.604 102 W HA 0.352 5.012 4.660 0.000 0.000 0.302 102 W C -0.990 175.489 176.519 -0.068 0.000 1.013 102 W CA -1.145 56.188 57.345 -0.019 0.000 1.338 102 W CB 0.954 30.343 29.460 -0.119 0.000 1.233 102 W HN 0.529 nan 8.180 nan 0.000 0.390 103 K N 7.660 128.011 120.400 -0.082 0.000 2.319 103 K HA 0.016 4.336 4.320 0.000 0.000 0.277 103 K C 0.719 177.008 176.600 -0.518 0.000 1.111 103 K CA -0.039 56.115 56.287 -0.222 0.000 1.093 103 K CB -0.086 32.356 32.500 -0.097 0.000 0.910 103 K HN 0.620 nan 8.250 nan 0.000 0.452 104 I N 2.951 123.010 120.570 -0.853 0.000 3.224 104 I HA -0.292 3.878 4.170 0.000 0.000 0.306 104 I C 0.583 176.337 176.117 -0.605 0.000 1.231 104 I CA 0.925 61.455 61.300 -1.283 0.000 1.421 104 I CB -0.471 36.997 38.000 -0.887 0.000 1.315 104 I HN 0.897 nan 8.210 nan 0.000 0.581 105 N N 2.937 121.380 118.700 -0.429 0.000 3.836 105 N HA 0.303 5.044 4.740 0.000 0.000 0.229 105 N C -1.159 174.372 175.510 0.035 0.000 1.375 105 N CA -0.760 52.206 53.050 -0.141 0.000 0.838 105 N CB 0.648 39.081 38.487 -0.090 0.000 1.447 105 N HN 0.466 nan 8.380 nan 0.000 0.458 106 L N 0.106 121.312 121.223 -0.029 0.000 3.410 106 L HA 0.451 4.791 4.340 0.000 0.000 0.309 106 L C 0.806 177.635 176.870 -0.069 0.000 1.254 106 L CA 0.069 54.899 54.840 -0.017 0.000 1.048 106 L CB 0.558 42.554 42.059 -0.105 0.000 1.442 106 L HN 0.720 nan 8.230 nan 0.000 0.615 107 S N -0.992 114.655 115.700 -0.089 0.000 2.478 107 S HA -0.086 4.384 4.470 0.000 0.000 0.222 107 S C 1.984 176.504 174.600 -0.133 0.000 1.008 107 S CA 0.897 59.000 58.200 -0.162 0.000 0.928 107 S CB 0.116 63.219 63.200 -0.161 0.000 0.781 107 S HN 0.626 nan 8.310 nan 0.000 0.518 108 S N 2.500 118.185 115.700 -0.025 0.000 2.429 108 S HA -0.206 4.264 4.470 0.000 0.000 0.263 108 S C 0.633 175.229 174.600 -0.007 0.000 1.084 108 S CA 1.090 59.316 58.200 0.042 0.000 1.284 108 S CB -1.008 62.285 63.200 0.155 0.000 1.192 108 S HN 0.484 nan 8.310 nan 0.000 0.436 109 L N 1.579 122.791 121.223 -0.019 0.000 2.334 109 L HA 0.587 4.928 4.340 0.000 0.000 0.276 109 L C 1.397 178.222 176.870 -0.076 0.000 1.014 109 L CA -0.553 54.264 54.840 -0.039 0.000 0.815 109 L CB 1.775 43.817 42.059 -0.028 0.000 1.268 109 L HN 0.209 nan 8.230 nan 0.000 0.428 110 V N 0.053 119.931 119.914 -0.060 0.000 2.871 110 V HA -0.136 3.984 4.120 0.000 0.000 0.256 110 V C 1.816 177.923 176.094 0.022 0.000 1.082 110 V CA 1.063 63.330 62.300 -0.055 0.000 1.105 110 V CB -0.267 31.627 31.823 0.119 0.000 0.713 110 V HN 0.972 nan 8.190 nan 0.000 0.473 111 Q N -0.015 119.796 119.800 0.019 0.000 1.975 111 Q HA -0.198 4.142 4.340 0.000 0.000 0.205 111 Q C 2.295 178.293 176.000 -0.003 0.000 0.990 111 Q CA 2.392 58.208 55.803 0.021 0.000 0.845 111 Q CB -0.418 28.325 28.738 0.008 0.000 0.913 111 Q HN 0.658 nan 8.270 nan 0.000 0.420 112 L N 1.043 122.249 121.223 -0.030 0.000 2.079 112 L HA -0.227 4.113 4.340 0.000 0.000 0.210 112 L C 2.393 179.242 176.870 -0.036 0.000 1.081 112 L CA 1.801 56.611 54.840 -0.050 0.000 0.752 112 L CB -0.436 41.594 42.059 -0.049 0.000 0.896 112 L HN 0.114 nan 8.230 nan 0.000 0.433 113 R N -0.102 120.367 120.500 -0.052 0.000 2.083 113 R HA -0.257 4.084 4.340 0.000 0.000 0.237 113 R C 2.488 178.811 176.300 0.038 0.000 1.137 113 R CA 2.124 58.176 56.100 -0.080 0.000 0.951 113 R CB -0.339 29.795 30.300 -0.277 0.000 0.851 113 R HN 0.482 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.073 120.400 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 0.214 0.000 0.931 114 K CB 0.041 32.668 32.500 0.212 0.000 0.714 114 K HN 0.126 nan 8.250 nan 0.000 0.440 115 K N 0.550 121.002 120.400 0.087 0.000 2.009 115 K HA -0.145 4.175 4.320 0.000 0.000 0.210 115 K C 2.198 178.901 176.600 0.171 0.000 1.049 115 K CA 1.640 57.975 56.287 0.079 0.000 0.929 115 K CB -0.230 32.151 32.500 -0.198 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.376 121.223 0.152 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.532 178.561 176.870 0.265 0.000 1.094 116 L CA 1.186 56.187 54.840 0.268 0.000 0.763 116 L CB -0.215 41.963 42.059 0.198 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.127 120.200 0.188 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.138 176.600 0.216 0.000 1.073 117 E CA -0.173 56.405 56.400 0.297 0.000 0.888 117 E CB 0.234 30.148 29.700 0.358 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N -0.087 121.096 121.223 -0.066 0.000 2.492 118 L HA 0.115 4.455 4.340 0.000 0.000 0.223 118 L C -0.099 176.380 176.870 -0.653 0.000 1.132 118 L CA 1.099 55.691 54.840 -0.413 0.000 0.850 118 L CB 0.033 41.752 42.059 -0.568 0.000 0.966 118 L HN -0.026 nan 8.230 nan 0.000 0.454 119 F N -2.744 117.345 119.950 0.233 0.000 2.561 119 F HA 0.337 4.864 4.527 0.000 0.000 0.321 119 F C 1.558 177.519 175.800 0.269 0.000 1.065 119 F CA -0.730 57.401 58.000 0.217 0.000 0.934 119 F CB 1.209 40.348 39.000 0.232 0.000 1.215 119 F HN -0.428 nan 8.300 nan 0.000 0.471 120 T N -0.725 114.029 114.554 0.332 0.000 2.901 120 T HA 0.042 4.392 4.350 0.000 0.000 0.252 120 T C -0.617 174.062 174.700 -0.035 0.000 1.035 120 T CA 1.055 63.214 62.100 0.098 0.000 1.142 120 T CB -0.102 68.579 68.868 -0.312 0.000 0.869 120 T HN 0.273 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.511 120.300 0.452 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.341 175.866 175.900 0.512 0.000 0.984 121 Y CA -1.558 56.784 58.100 0.403 0.000 1.058 121 Y CB 1.530 40.161 38.460 0.287 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.462 123.718 119.914 0.570 0.000 2.888 122 V HA 0.621 4.741 4.120 0.000 0.000 0.309 122 V C -1.267 174.941 176.094 0.190 0.000 1.114 122 V CA -0.891 61.656 62.300 0.412 0.000 0.940 122 V CB 2.594 34.709 31.823 0.486 0.000 1.021 122 V HN 0.815 nan 8.190 nan 0.000 0.426 123 R N 4.632 125.147 120.500 0.025 0.000 2.574 123 R HA 0.751 5.091 4.340 0.000 0.000 0.288 123 R C -2.031 174.136 176.300 -0.222 0.000 1.004 123 R CA -0.293 55.550 56.100 -0.428 0.000 0.895 123 R CB 1.895 31.967 30.300 -0.380 0.000 1.191 123 R HN 0.674 nan 8.270 nan 0.000 0.444 124 F N -0.294 119.621 119.950 -0.059 0.000 2.770 124 F HA 0.436 4.963 4.527 0.000 0.000 0.313 124 F C -1.482 174.416 175.800 0.163 0.000 1.154 124 F CA -1.434 56.607 58.000 0.067 0.000 0.923 124 F CB 0.677 39.736 39.000 0.099 0.000 1.301 124 F HN 0.234 nan 8.300 nan 0.000 0.449 125 D N 1.042 121.678 120.400 0.393 0.000 2.312 125 D HA 0.508 5.148 4.640 0.000 0.000 0.248 125 D C -0.734 175.702 176.300 0.227 0.000 1.086 125 D CA -0.106 54.067 54.000 0.289 0.000 0.948 125 D CB 1.937 42.844 40.800 0.179 0.000 1.162 125 D HN 0.554 nan 8.370 nan 0.000 0.446 126 S N 0.249 116.026 115.700 0.129 0.000 2.501 126 S HA 0.279 4.749 4.470 0.000 0.000 0.301 126 S C -0.230 174.130 174.600 -0.401 0.000 1.096 126 S CA -0.840 57.232 58.200 -0.215 0.000 1.063 126 S CB 2.105 65.263 63.200 -0.069 0.000 1.042 126 S HN 0.409 nan 8.310 nan 0.000 0.494 127 E N 2.290 122.097 120.200 -0.655 0.000 2.129 127 E HA 0.299 4.649 4.350 0.000 0.000 0.268 127 E C -1.611 174.577 176.600 -0.687 0.000 0.900 127 E CA -0.463 55.634 56.400 -0.506 0.000 0.755 127 E CB 0.714 30.194 29.700 -0.368 0.000 1.117 127 E HN 0.621 nan 8.360 nan 0.000 0.410 128 Y N 2.172 122.184 120.300 -0.480 0.000 2.323 128 Y HA 0.258 4.808 4.550 0.000 0.000 0.331 128 Y C 0.323 175.977 175.900 -0.411 0.000 1.092 128 Y CA -0.280 57.561 58.100 -0.433 0.000 1.150 128 Y CB 2.008 40.098 38.460 -0.618 0.000 1.200 128 Y HN 0.342 nan 8.280 nan 0.000 0.472 129 T N 5.170 119.738 114.554 0.024 0.000 2.829 129 T HA 0.569 4.919 4.350 0.000 0.000 0.280 129 T C -0.529 174.255 174.700 0.141 0.000 0.999 129 T CA -0.635 61.466 62.100 0.001 0.000 0.983 129 T CB 0.716 69.562 68.868 -0.037 0.000 0.968 129 T HN 0.366 nan 8.240 nan 0.000 0.446 130 I N 3.899 124.492 120.570 0.039 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.868 175.280 176.117 0.051 0.000 1.012 130 I CA -0.965 60.387 61.300 0.087 0.000 1.119 130 I CB 1.543 39.595 38.000 0.087 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.034 128.367 121.223 0.184 0.000 2.307 131 L HA 0.835 5.175 4.340 0.000 0.000 0.282 131 L C -0.299 176.694 176.870 0.204 0.000 1.051 131 L CA 0.001 54.947 54.840 0.177 0.000 0.804 131 L CB 1.419 43.583 42.059 0.176 0.000 1.197 131 L HN 0.661 nan 8.230 nan 0.000 0.431 132 A N 3.130 126.102 122.820 0.254 0.000 2.335 132 A HA 0.771 5.091 4.320 0.000 0.000 0.304 132 A C -0.426 177.215 177.584 0.096 0.000 1.118 132 A CA -0.109 52.031 52.037 0.171 0.000 0.757 132 A CB 0.841 19.991 19.000 0.250 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.162 114.554 0.039 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.610 174.700 0.002 0.000 1.034 133 T CA -0.194 61.922 62.100 0.026 0.000 1.010 133 T CB 1.865 70.745 68.868 0.021 0.000 1.068 133 T HN 1.551 nan 8.240 nan 0.000 0.481 134 A N 0.973 123.795 122.820 0.003 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.521 177.584 -0.013 0.000 1.137 134 A CA -0.832 51.201 52.037 -0.007 0.000 0.807 134 A CB 1.597 20.599 19.000 0.003 0.000 1.250 134 A HN 0.913 nan 8.150 nan 0.000 0.468 135 S N -0.306 115.381 115.700 -0.021 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.954 173.624 174.600 -0.037 0.000 1.092 135 S CA -0.345 57.837 58.200 -0.030 0.000 0.980 135 S CB 1.420 64.600 63.200 -0.033 0.000 1.048 135 S HN 0.649 nan 8.310 nan 0.000 0.483 136 Q N 3.124 122.890 119.800 -0.056 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.225 176.000 -0.080 0.000 0.947 136 Q CA -1.555 54.197 55.803 -0.084 0.000 0.812 136 Q CB 1.152 29.795 28.738 -0.157 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 -0.880 176.388 177.300 -0.053 0.000 1.144 137 P CA 1.017 64.088 63.100 -0.049 0.000 0.783 137 P CB 0.321 31.998 31.700 -0.039 0.000 0.771 138 D N -1.652 118.712 120.400 -0.060 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.390 176.300 -0.075 0.000 1.236 138 D CA -0.860 53.106 54.000 -0.055 0.000 0.898 138 D CB 1.166 41.943 40.800 -0.039 0.000 1.401 138 D HN -0.234 nan 8.370 nan 0.000 0.549 139 S N 0.686 116.339 115.700 -0.078 0.000 4.488 139 S HA 0.094 4.564 4.470 0.000 0.000 0.231 139 S C -0.328 174.189 174.600 -0.138 0.000 0.639 139 S CA 0.599 58.745 58.200 -0.090 0.000 1.265 139 S CB -0.944 62.223 63.200 -0.054 0.000 2.200 139 S HN 0.879 nan 8.310 nan 0.000 0.336 140 A N 4.937 127.623 122.820 -0.224 0.000 2.454 140 A HA 0.737 5.058 4.320 0.000 0.000 0.302 140 A C 0.738 178.138 177.584 -0.307 0.000 1.079 140 A CA -0.752 51.037 52.037 -0.413 0.000 0.731 140 A CB 0.936 19.357 19.000 -0.965 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 -0.297 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 0.010 0.000 1.019 141 N CA 1.871 54.865 53.050 -0.094 0.000 0.881 141 N CB -0.287 38.230 38.487 0.051 0.000 0.972 141 N HN 0.739 nan 8.380 nan 0.000 0.435 142 Y N -3.716 116.535 120.300 -0.082 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.762 175.068 175.900 -0.117 0.000 1.280 142 Y CA -1.516 56.548 58.100 -0.060 0.000 1.065 142 Y CB 0.557 39.027 38.460 0.017 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 0.293 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 0.371 0.000 1.118 143 S CA -0.428 57.892 58.200 0.199 0.000 1.083 143 S CB -0.325 62.933 63.200 0.095 0.000 0.971 143 S HN 0.788 nan 8.310 nan 0.000 0.478 144 S N 4.495 120.431 115.700 0.392 0.000 2.669 144 S HA 0.437 4.907 4.470 0.000 0.000 0.270 144 S C -0.411 174.279 174.600 0.150 0.000 1.225 144 S CA -1.090 57.321 58.200 0.351 0.000 0.991 144 S CB 0.355 63.797 63.200 0.405 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.043 119.789 118.700 0.076 0.000 2.511 145 N HA 0.333 5.073 4.740 0.000 0.000 0.249 145 N C -1.190 174.333 175.510 0.021 0.000 0.971 145 N CA -0.391 52.683 53.050 0.039 0.000 0.938 145 N CB 0.979 39.480 38.487 0.022 0.000 1.131 145 N HN 0.445 nan 8.380 nan 0.000 0.505 146 L N 1.288 122.517 121.223 0.011 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.923 176.870 -0.040 0.000 1.075 146 L CA -1.108 53.723 54.840 -0.016 0.000 0.804 146 L CB 1.496 43.538 42.059 -0.028 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.556 123.448 119.914 -0.037 0.000 2.370 147 V HA 0.307 4.427 4.120 0.000 0.000 0.283 147 V C 0.283 176.311 176.094 -0.110 0.000 1.023 147 V CA -0.595 61.675 62.300 -0.051 0.000 0.857 147 V CB 1.972 33.821 31.823 0.043 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.790 124.510 119.914 -0.323 0.000 2.785 148 V HA 0.399 4.519 4.120 0.000 0.000 0.300 148 V C 0.040 176.019 176.094 -0.191 0.000 1.062 148 V CA -0.357 61.751 62.300 -0.320 0.000 1.029 148 V CB 1.589 32.999 31.823 -0.688 0.000 1.024 148 V HN 0.988 nan 8.190 nan 0.000 0.477 149 Q N 2.698 122.442 119.800 -0.093 0.000 2.303 149 Q HA 0.684 5.024 4.340 0.000 0.000 0.267 149 Q C -0.986 175.018 176.000 0.006 0.000 1.011 149 Q CA -0.589 55.064 55.803 -0.251 0.000 0.740 149 Q CB 1.600 30.107 28.738 -0.385 0.000 1.250 149 Q HN 0.893 nan 8.270 nan 0.000 0.458 150 A N 5.917 128.790 122.820 0.088 0.000 2.249 150 A HA 0.673 4.994 4.320 0.000 0.000 0.314 150 A C -0.378 177.192 177.584 -0.024 0.000 1.290 150 A CA -0.777 51.335 52.037 0.125 0.000 0.893 150 A CB 0.398 19.596 19.000 0.332 0.000 1.165 150 A HN 0.896 nan 8.150 nan 0.000 0.530 151 M N 2.281 121.875 119.600 -0.010 0.000 2.598 151 M HA 0.667 5.147 4.480 0.000 0.000 0.317 151 M C -1.289 174.964 176.300 -0.078 0.000 1.179 151 M CA -0.681 54.580 55.300 -0.065 0.000 0.936 151 M CB 1.771 34.319 32.600 -0.086 0.000 1.713 151 M HN 0.617 nan 8.290 nan 0.000 0.460 152 Y N 2.610 122.797 120.300 -0.188 0.000 2.385 152 Y HA 0.563 5.113 4.550 0.000 0.000 0.341 152 Y C -1.063 174.728 175.900 -0.183 0.000 0.965 152 Y CA -0.935 57.054 58.100 -0.185 0.000 1.180 152 Y CB 1.235 39.603 38.460 -0.153 0.000 1.139 152 Y HN 0.564 nan 8.280 nan 0.000 0.502 153 V N 8.572 128.171 119.914 -0.525 0.000 2.056 153 V HA 0.189 4.309 4.120 0.000 0.000 0.267 153 V C -2.138 173.552 176.094 -0.673 0.000 1.535 153 V CA -1.813 60.179 62.300 -0.514 0.000 1.475 153 V CB -1.199 30.404 31.823 -0.367 0.000 1.441 153 V HN 0.700 nan 8.190 nan 0.000 0.500 154 P HA 0.030 nan 4.420 nan 0.000 0.259 154 P C -2.292 174.767 177.300 -0.401 0.000 1.163 154 P CA -0.741 61.917 63.100 -0.737 0.000 0.760 154 P CB -0.275 31.140 31.700 -0.475 0.000 0.762 155 P HA -0.175 nan 4.420 nan 0.000 0.257 155 P C 1.185 178.406 177.300 -0.133 0.000 1.144 155 P CA 1.695 64.677 63.100 -0.196 0.000 0.761 155 P CB -0.369 31.112 31.700 -0.364 0.000 0.734 156 G N 2.108 110.857 108.800 -0.085 0.000 2.424 156 G HA2 -0.140 3.820 3.960 0.000 0.000 0.207 156 G HA3 -0.140 3.820 3.960 0.000 0.000 0.207 156 G C 0.451 175.302 174.900 -0.082 0.000 1.061 156 G CA 0.163 45.225 45.100 -0.063 0.000 0.657 156 G HN 0.828 nan 8.290 nan 0.000 0.508 157 A N 2.097 124.843 122.820 -0.123 0.000 2.521 157 A HA 0.502 4.822 4.320 0.000 0.000 0.237 157 A C -1.572 175.944 177.584 -0.113 0.000 1.087 157 A CA 0.662 52.622 52.037 -0.128 0.000 0.777 157 A CB -0.229 18.656 19.000 -0.192 0.000 1.035 157 A HN 0.484 nan 8.150 nan 0.000 0.510 158 P HA 0.189 nan 4.420 nan 0.000 0.288 158 P C -0.902 176.313 177.300 -0.142 0.000 1.363 158 P CA -0.465 62.592 63.100 -0.070 0.000 0.837 158 P CB -0.051 31.657 31.700 0.014 0.000 0.981 159 N N 4.794 123.415 118.700 -0.131 0.000 2.273 159 N HA 0.109 4.849 4.740 0.000 0.000 0.227 159 N C -1.954 173.423 175.510 -0.222 0.000 1.292 159 N CA -0.771 52.179 53.050 -0.168 0.000 0.875 159 N CB -0.392 38.039 38.487 -0.093 0.000 1.105 159 N HN 0.394 nan 8.380 nan 0.000 0.434 160 P HA 0.258 nan 4.420 nan 0.000 0.296 160 P C -0.798 176.433 177.300 -0.114 0.000 1.301 160 P CA -0.425 62.418 63.100 -0.429 0.000 0.862 160 P CB 2.264 33.463 31.700 -0.835 0.000 1.046 161 K N 0.720 121.041 120.400 -0.132 0.000 2.306 161 K HA 0.158 4.478 4.320 0.000 0.000 0.200 161 K C 0.662 177.295 176.600 0.054 0.000 1.083 161 K CA 0.573 56.900 56.287 0.067 0.000 0.959 161 K CB 0.506 33.011 32.500 0.009 0.000 0.994 161 K HN 0.523 nan 8.250 nan 0.000 0.492 162 E N -0.505 119.607 120.200 -0.145 0.000 2.259 162 E HA 0.095 4.445 4.350 0.000 0.000 0.257 162 E C -0.123 176.413 176.600 -0.106 0.000 0.998 162 E CA -0.703 55.588 56.400 -0.183 0.000 0.866 162 E CB 0.596 30.090 29.700 -0.343 0.000 1.220 162 E HN 0.252 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.287 121.300 0.282 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.143 176.199 176.519 -0.296 0.000 1.316 163 W CA 0.517 57.764 57.345 -0.163 0.000 1.537 163 W CB 0.162 29.631 29.460 0.016 0.000 1.131 163 W HN 0.394 nan 8.180 nan 0.000 0.695 164 D N 1.043 120.827 120.400 -1.028 0.000 2.760 164 D HA 0.080 4.720 4.640 0.000 0.000 0.314 164 D C -0.596 175.536 176.300 -0.281 0.000 1.464 164 D CA -0.327 53.135 54.000 -0.897 0.000 0.797 164 D CB -0.137 39.755 40.800 -1.513 0.000 1.149 164 D HN -0.267 nan 8.370 nan 0.000 0.455 165 D N -0.690 119.667 120.400 -0.073 0.000 2.341 165 D HA -0.154 4.486 4.640 0.000 0.000 0.233 165 D C 1.432 177.648 176.300 -0.140 0.000 1.270 165 D CA 0.407 54.323 54.000 -0.140 0.000 0.883 165 D CB 0.397 40.963 40.800 -0.390 0.000 1.207 165 D HN 0.335 nan 8.370 nan 0.000 0.471 166 Y N -1.637 118.626 120.300 -0.062 0.000 2.352 166 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 166 Y C 2.161 178.010 175.900 -0.085 0.000 1.136 166 Y CA 1.249 59.317 58.100 -0.054 0.000 1.227 166 Y CB -1.395 37.030 38.460 -0.059 0.000 0.991 166 Y HN 0.362 nan 8.280 nan 0.000 0.545 167 T N -2.510 111.429 114.554 -1.025 0.000 2.685 167 T HA -0.330 4.020 4.350 0.000 0.000 0.268 167 T C 1.212 175.603 174.700 -0.515 0.000 1.034 167 T CA 1.782 63.405 62.100 -0.796 0.000 1.149 167 T CB -1.240 67.034 68.868 -0.990 0.000 0.860 167 T HN 0.654 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.419 121.300 -0.260 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.163 176.519 -0.044 0.000 1.276 168 W CA -0.002 57.255 57.345 -0.146 0.000 1.342 168 W CB -0.417 28.947 29.460 -0.161 0.000 1.135 168 W HN 0.377 nan 8.180 nan 0.000 0.654 169 Q N 0.450 120.311 119.800 0.102 0.000 2.124 169 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 169 Q C 1.626 177.687 176.000 0.102 0.000 0.977 169 Q CA 1.626 57.495 55.803 0.109 0.000 0.850 169 Q CB -0.531 28.257 28.738 0.083 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.943 115.700 0.034 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.234 174.600 0.038 0.000 0.949 170 S CA 0.266 58.472 58.200 0.009 0.000 1.264 170 S CB -1.155 62.061 63.200 0.026 0.000 0.918 170 S HN 0.503 nan 8.310 nan 0.000 0.517 171 A N 1.094 123.932 122.820 0.029 0.000 2.067 171 A HA 0.334 4.654 4.320 0.000 0.000 0.217 171 A C 2.203 179.800 177.584 0.021 0.000 1.156 171 A CA 1.287 53.344 52.037 0.033 0.000 0.683 171 A CB -0.272 18.746 19.000 0.029 0.000 0.808 171 A HN 1.034 nan 8.150 nan 0.000 0.455 172 S N -1.004 114.699 115.700 0.006 0.000 2.666 172 S HA 0.210 4.681 4.470 0.000 0.000 0.239 172 S C -0.088 174.510 174.600 -0.003 0.000 1.031 172 S CA -0.417 57.783 58.200 0.001 0.000 1.015 172 S CB -0.071 63.124 63.200 -0.009 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.771 121.465 118.700 -0.011 0.000 2.392 173 N HA 0.418 5.158 4.740 0.000 0.000 0.283 173 N C -2.976 172.535 175.510 0.001 0.000 1.003 173 N CA -1.710 51.329 53.050 -0.017 0.000 0.892 173 N CB 1.476 39.919 38.487 -0.074 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 -0.958 176.308 177.300 -0.057 0.000 1.209 174 P CA -0.086 63.004 63.100 -0.018 0.000 0.763 174 P CB 0.554 32.231 31.700 -0.038 0.000 0.816 175 S N 2.186 117.858 115.700 -0.048 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.736 173.792 174.600 -0.120 0.000 1.111 175 S CA -0.753 57.373 58.200 -0.123 0.000 0.887 175 S CB 1.421 64.553 63.200 -0.114 0.000 1.095 175 S HN 0.167 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.333 119.914 -0.166 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 0.025 0.000 1.038 176 V CA -0.800 61.506 62.300 0.011 0.000 0.887 176 V CB 0.680 32.542 31.823 0.066 0.000 0.991 176 V HN 0.819 nan 8.190 nan 0.000 0.434 177 F N 5.420 125.519 119.950 0.249 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.823 175.800 0.324 0.000 1.124 177 F CA -0.667 57.467 58.000 0.223 0.000 1.008 177 F CB 1.410 40.481 39.000 0.119 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.088 119.950 0.236 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.725 175.800 0.151 0.000 1.106 178 F CA -1.820 56.289 58.000 0.181 0.000 0.970 178 F CB 1.192 40.292 39.000 0.166 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.911 120.400 0.151 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.739 176.600 0.006 0.000 0.983 179 K CA -1.035 55.262 56.287 0.015 0.000 0.893 179 K CB 2.293 34.845 32.500 0.087 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.054 121.926 119.914 -0.069 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.602 176.094 0.071 0.000 1.071 180 V CA 1.905 64.200 62.300 -0.009 0.000 1.199 180 V CB 0.273 32.078 31.823 -0.030 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.601 112.466 108.800 0.109 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 0.028 175.000 174.900 0.120 0.000 1.015 181 G CA 0.146 45.301 45.100 0.092 0.000 0.621 181 G HN 0.652 nan 8.290 nan 0.000 0.506 182 D N -0.003 120.508 120.400 0.185 0.000 2.506 182 D HA 0.682 5.322 4.640 0.000 0.000 0.272 182 D C 0.129 176.589 176.300 0.267 0.000 1.214 182 D CA 0.363 54.488 54.000 0.207 0.000 1.067 182 D CB 1.068 42.011 40.800 0.239 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.765 113.879 114.554 0.150 0.000 2.893 183 T HA 0.522 4.872 4.350 0.000 0.000 0.291 183 T C -0.892 173.683 174.700 -0.208 0.000 1.028 183 T CA -0.556 61.522 62.100 -0.036 0.000 0.995 183 T CB 0.983 69.834 68.868 -0.028 0.000 1.051 183 T HN 0.292 nan 8.240 nan 0.000 0.470 184 S N 2.784 118.192 115.700 -0.486 0.000 2.536 184 S HA 0.856 5.326 4.470 0.000 0.000 0.298 184 S C -0.944 173.598 174.600 -0.095 0.000 1.083 184 S CA -0.841 57.133 58.200 -0.377 0.000 0.995 184 S CB 1.587 64.239 63.200 -0.914 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.100 122.646 120.500 0.077 0.000 2.548 185 R HA 0.695 5.035 4.340 0.000 0.000 0.280 185 R C -1.521 174.885 176.300 0.178 0.000 1.061 185 R CA -0.556 55.548 56.100 0.007 0.000 0.915 185 R CB 0.758 31.038 30.300 -0.034 0.000 1.210 185 R HN 0.791 nan 8.270 nan 0.000 0.442 186 F N 0.191 120.177 119.950 0.060 0.000 2.985 186 F HA 0.776 5.303 4.527 0.000 0.000 0.322 186 F C -1.243 174.606 175.800 0.083 0.000 1.187 186 F CA -0.783 57.258 58.000 0.068 0.000 0.910 186 F CB 1.282 40.330 39.000 0.080 0.000 1.411 186 F HN 0.511 nan 8.300 nan 0.000 0.492 187 S N 0.841 116.724 115.700 0.304 0.000 2.540 187 S HA 0.780 5.250 4.470 0.000 0.000 0.275 187 S C -1.717 173.025 174.600 0.238 0.000 1.123 187 S CA -0.180 58.083 58.200 0.105 0.000 0.907 187 S CB 1.576 64.786 63.200 0.015 0.000 1.081 187 S HN 2.073 nan 8.310 nan 0.000 0.476 188 V N 2.100 122.140 119.914 0.210 0.000 2.604 188 V HA 0.831 4.951 4.120 0.000 0.000 0.305 188 V C -2.746 173.450 176.094 0.170 0.000 1.043 188 V CA -2.295 60.132 62.300 0.212 0.000 0.888 188 V CB 1.663 33.628 31.823 0.236 0.000 0.995 188 V HN 0.884 nan 8.190 nan 0.000 0.429 189 P HA 0.067 nan 4.420 nan 0.000 0.271 189 P C -0.940 176.466 177.300 0.175 0.000 1.244 189 P CA 0.029 63.222 63.100 0.154 0.000 0.793 189 P CB 0.197 31.959 31.700 0.104 0.000 0.984 190 Y N 1.460 121.794 120.300 0.057 0.000 2.697 190 Y HA 0.136 4.686 4.550 0.000 0.000 0.349 190 Y C 1.025 176.901 175.900 -0.040 0.000 1.120 190 Y CA -0.198 57.884 58.100 -0.029 0.000 1.468 190 Y CB -0.153 38.215 38.460 -0.155 0.000 1.182 190 Y HN 0.113 nan 8.280 nan 0.000 0.525 191 V N 5.888 125.593 119.914 -0.349 0.000 3.620 191 V HA 0.374 4.494 4.120 0.000 0.000 0.286 191 V C 0.997 176.782 176.094 -0.514 0.000 1.288 191 V CA 0.435 62.523 62.300 -0.353 0.000 1.178 191 V CB -1.289 30.469 31.823 -0.108 0.000 0.986 191 V HN 0.943 nan 8.190 nan 0.000 0.431 192 G N -0.186 107.957 108.800 -1.095 0.000 2.554 192 G HA2 0.281 4.241 3.960 0.000 0.000 0.238 192 G HA3 0.281 4.241 3.960 0.000 0.000 0.238 192 G C 0.526 175.176 174.900 -0.417 0.000 1.259 192 G CA -0.202 44.522 45.100 -0.626 0.000 0.843 192 G HN 0.434 nan 8.290 nan 0.000 0.582 193 L N 1.015 122.140 121.223 -0.163 0.000 2.179 193 L HA 0.129 4.469 4.340 0.000 0.000 0.208 193 L C 2.222 179.053 176.870 -0.064 0.000 1.096 193 L CA 0.994 55.770 54.840 -0.107 0.000 0.779 193 L CB -0.521 41.498 42.059 -0.066 0.000 0.922 193 L HN 0.618 nan 8.230 nan 0.000 0.443 194 A N -0.788 122.017 122.820 -0.024 0.000 2.829 194 A HA 0.315 4.635 4.320 0.000 0.000 0.248 194 A C 1.511 179.119 177.584 0.041 0.000 1.654 194 A CA 0.107 52.136 52.037 -0.014 0.000 0.860 194 A CB 0.192 19.170 19.000 -0.037 0.000 1.696 194 A HN 0.014 nan 8.150 nan 0.000 0.576 195 S N -1.062 114.604 115.700 -0.056 0.000 2.478 195 S HA 0.466 4.936 4.470 0.000 0.000 0.222 195 S C 0.596 175.076 174.600 -0.200 0.000 1.008 195 S CA 0.625 58.760 58.200 -0.109 0.000 0.928 195 S CB -0.089 62.981 63.200 -0.217 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.146 122.870 122.820 -0.159 0.000 2.593 196 A HA 0.730 5.050 4.320 0.000 0.000 0.290 196 A C -1.846 175.784 177.584 0.076 0.000 1.126 196 A CA -0.662 51.281 52.037 -0.157 0.000 0.695 196 A CB 0.567 19.495 19.000 -0.119 0.000 1.290 196 A HN 0.140 nan 8.150 nan 0.000 0.414 197 Y N 1.374 121.770 120.300 0.160 0.000 2.304 197 Y HA 0.248 4.798 4.550 0.000 0.000 0.328 197 Y C 0.930 176.951 175.900 0.202 0.000 1.123 197 Y CA -0.609 57.577 58.100 0.144 0.000 1.218 197 Y CB 0.809 39.300 38.460 0.052 0.000 1.207 197 Y HN 0.593 nan 8.280 nan 0.000 0.495 198 N N 2.233 121.134 118.700 0.334 0.000 2.430 198 N HA 0.048 4.788 4.740 0.000 0.000 0.265 198 N C -0.028 175.574 175.510 0.154 0.000 1.100 198 N CA -0.179 53.075 53.050 0.340 0.000 0.961 198 N CB 0.943 39.603 38.487 0.288 0.000 1.075 198 N HN 0.714 nan 8.380 nan 0.000 0.478 199 C N 2.684 122.052 119.300 0.115 0.000 2.448 199 C HA 0.106 4.566 4.460 0.000 0.000 0.280 199 C C 0.393 174.968 174.990 -0.691 0.000 1.398 199 C CA 0.465 59.356 59.018 -0.211 0.000 1.774 199 C CB -1.237 26.431 27.740 -0.120 0.000 1.888 199 C HN 0.580 nan 8.230 nan 0.000 0.519 200 F N -2.158 117.828 119.950 0.060 0.000 2.626 200 F HA 0.511 5.038 4.527 0.000 0.000 0.311 200 F C -0.676 175.204 175.800 0.134 0.000 1.088 200 F CA -1.054 56.972 58.000 0.043 0.000 0.949 200 F CB 1.314 40.309 39.000 -0.008 0.000 1.322 200 F HN -0.107 nan 8.300 nan 0.000 0.461 201 Y N 1.854 122.212 120.300 0.098 0.000 2.287 201 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 201 Y C -1.259 174.613 175.900 -0.046 0.000 1.139 201 Y CA -1.748 56.376 58.100 0.041 0.000 1.167 201 Y CB 1.184 39.648 38.460 0.006 0.000 1.158 201 Y HN 0.615 nan 8.280 nan 0.000 0.434 202 D N 3.964 124.151 120.400 -0.354 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 176.115 176.300 -0.400 0.000 1.161 202 D CA 0.477 54.367 54.000 -0.183 0.000 1.003 202 D CB -0.133 40.693 40.800 0.043 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.499 108.729 108.800 -0.949 0.000 2.682 203 G HA2 0.512 4.472 3.960 0.000 0.000 0.303 203 G HA3 0.512 4.472 3.960 0.000 0.000 0.303 203 G C -1.682 172.862 174.900 -0.594 0.000 1.341 203 G CA -0.771 43.836 45.100 -0.821 0.000 0.784 203 G HN 0.182 nan 8.290 nan 0.000 0.497 204 Y N -1.022 119.417 120.300 0.231 0.000 2.662 204 Y HA 0.471 5.021 4.550 0.000 0.000 0.335 204 Y C 1.578 177.697 175.900 0.365 0.000 1.066 204 Y CA -0.130 58.156 58.100 0.309 0.000 1.116 204 Y CB 2.296 40.855 38.460 0.164 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.839 115.153 115.700 0.487 0.000 2.501 205 S HA 0.082 4.552 4.470 0.000 0.000 0.220 205 S C -0.041 174.801 174.600 0.404 0.000 0.997 205 S CA 0.845 59.256 58.200 0.352 0.000 0.919 205 S CB -0.471 62.872 63.200 0.238 0.000 0.778 205 S HN 0.840 nan 8.310 nan 0.000 0.523 206 H N -0.777 118.414 119.070 0.201 0.000 2.917 206 H HA 0.352 4.908 4.556 0.000 0.000 0.299 206 H C -2.215 173.174 175.328 0.101 0.000 1.418 206 H CA -1.113 55.012 56.048 0.128 0.000 1.138 206 H CB -0.365 29.443 29.762 0.076 0.000 1.830 206 H HN -0.005 nan 8.280 nan 0.000 0.514 207 D N 1.258 121.618 120.400 -0.068 0.000 2.845 207 D HA 0.123 4.763 4.640 0.000 0.000 0.235 207 D C -0.546 175.538 176.300 -0.361 0.000 1.158 207 D CA 0.229 54.116 54.000 -0.188 0.000 0.990 207 D CB 0.340 41.093 40.800 -0.079 0.000 1.094 207 D HN 0.374 nan 8.370 nan 0.000 0.486 208 D N -0.414 119.601 120.400 -0.642 0.000 2.340 208 D HA 0.364 5.004 4.640 0.000 0.000 0.251 208 D C 0.918 177.015 176.300 -0.339 0.000 1.080 208 D CA -0.672 53.034 54.000 -0.490 0.000 0.971 208 D CB 1.448 41.903 40.800 -0.576 0.000 1.137 208 D HN 0.078 nan 8.370 nan 0.000 0.475 209 A N 1.216 123.902 122.820 -0.223 0.000 2.178 209 A HA 0.048 4.368 4.320 0.000 0.000 0.211 209 A C 1.075 178.559 177.584 -0.166 0.000 1.157 209 A CA 0.667 52.585 52.037 -0.198 0.000 0.780 209 A CB 0.058 18.980 19.000 -0.130 0.000 0.828 209 A HN 0.502 nan 8.150 nan 0.000 0.476 210 E N -0.534 119.593 120.200 -0.122 0.000 2.714 210 E HA 0.087 4.437 4.350 0.000 0.000 0.219 210 E C 0.149 176.747 176.600 -0.003 0.000 0.979 210 E CA 0.020 56.389 56.400 -0.052 0.000 1.092 210 E CB 0.146 29.835 29.700 -0.018 0.000 1.049 210 E HN 0.349 nan 8.360 nan 0.000 0.487 211 T N 0.820 115.360 114.554 -0.023 0.000 2.813 211 T HA 0.067 4.417 4.350 0.000 0.000 0.297 211 T C 0.448 175.289 174.700 0.234 0.000 1.036 211 T CA -0.251 61.927 62.100 0.130 0.000 1.044 211 T CB 0.769 69.750 68.868 0.187 0.000 0.993 211 T HN -0.166 nan 8.240 nan 0.000 0.535 212 Q N 1.565 121.520 119.800 0.259 0.000 2.394 212 Q HA 0.216 4.556 4.340 0.000 0.000 0.248 212 Q C -1.007 175.242 176.000 0.414 0.000 0.992 212 Q CA 0.109 56.078 55.803 0.276 0.000 0.888 212 Q CB 0.826 29.671 28.738 0.177 0.000 1.257 212 Q HN 0.780 nan 8.270 nan 0.000 0.462 213 Y N -0.340 120.067 120.300 0.179 0.000 2.409 213 Y HA 0.545 5.095 4.550 0.000 0.000 0.343 213 Y C 0.347 176.235 175.900 -0.021 0.000 0.973 213 Y CA 0.508 58.564 58.100 -0.074 0.000 1.064 213 Y CB 1.284 39.684 38.460 -0.101 0.000 1.207 213 Y HN 0.770 nan 8.280 nan 0.000 0.452 214 G N 4.484 113.058 108.800 -0.376 0.000 2.204 214 G HA2 -0.159 3.801 3.960 0.000 0.000 0.153 214 G HA3 -0.159 3.801 3.960 0.000 0.000 0.153 214 G C -0.765 174.146 174.900 0.019 0.000 1.295 214 G CA -0.066 44.795 45.100 -0.397 0.000 1.257 214 G HN 0.941 nan 8.290 nan 0.000 0.495 215 I N 1.256 121.830 120.570 0.006 0.000 4.439 215 I HA 0.190 4.360 4.170 0.000 0.000 0.331 215 I C 2.443 178.551 176.117 -0.014 0.000 1.345 215 I CA 1.647 62.966 61.300 0.032 0.000 1.193 215 I CB 0.369 38.364 38.000 -0.008 0.000 1.221 215 I HN 0.741 nan 8.210 nan 0.000 0.429 216 T N -0.793 113.754 114.554 -0.010 0.000 2.977 216 T HA -0.131 4.219 4.350 0.000 0.000 0.271 216 T C 1.749 176.451 174.700 0.004 0.000 1.105 216 T CA 1.693 63.787 62.100 -0.010 0.000 1.116 216 T CB -0.552 68.316 68.868 0.000 0.000 0.878 216 T HN 0.240 nan 8.240 nan 0.000 0.509 217 V N -0.435 119.494 119.914 0.025 0.000 2.871 217 V HA 0.243 4.363 4.120 0.000 0.000 0.256 217 V C 2.055 178.142 176.094 -0.010 0.000 1.082 217 V CA 1.215 63.536 62.300 0.034 0.000 1.105 217 V CB -0.232 31.658 31.823 0.112 0.000 0.713 217 V HN 0.522 nan 8.190 nan 0.000 0.473 218 L N 0.148 121.335 121.223 -0.060 0.000 2.470 218 L HA 0.415 4.755 4.340 0.000 0.000 0.219 218 L C 0.878 177.722 176.870 -0.042 0.000 1.071 218 L CA 0.761 55.531 54.840 -0.117 0.000 0.850 218 L CB -0.061 41.830 42.059 -0.280 0.000 1.040 218 L HN 0.296 nan 8.230 nan 0.000 0.475 219 N N -0.355 118.327 118.700 -0.030 0.000 3.271 219 N HA 0.081 4.821 4.740 0.000 0.000 0.303 219 N C -0.846 174.663 175.510 -0.001 0.000 1.415 219 N CA -0.134 52.895 53.050 -0.035 0.000 1.159 219 N CB -0.322 38.118 38.487 -0.079 0.000 1.432 219 N HN 0.129 nan 8.380 nan 0.000 0.521 220 H N 1.445 120.468 119.070 -0.077 0.000 2.818 220 H HA 0.247 4.803 4.556 0.000 0.000 0.269 220 H C 0.221 175.504 175.328 -0.075 0.000 1.277 220 H CA -0.371 55.631 56.048 -0.077 0.000 1.290 220 H CB 0.093 29.817 29.762 -0.064 0.000 1.479 220 H HN 0.208 nan 8.280 nan 0.000 0.507 221 M N 3.011 122.505 119.600 -0.177 0.000 2.625 221 M HA 0.353 4.833 4.480 0.000 0.000 0.396 221 M C 0.865 177.049 176.300 -0.194 0.000 1.174 221 M CA -0.098 55.070 55.300 -0.221 0.000 0.898 221 M CB 0.575 33.127 32.600 -0.081 0.000 1.450 221 M HN 0.665 nan 8.290 nan 0.000 0.522 222 G N 2.318 110.965 108.800 -0.255 0.000 2.509 222 G HA2 -0.208 3.752 3.960 0.000 0.000 0.259 222 G HA3 -0.208 3.752 3.960 0.000 0.000 0.259 222 G C -0.346 174.417 174.900 -0.228 0.000 1.169 222 G CA 0.032 44.977 45.100 -0.258 0.000 0.953 222 G HN 1.157 nan 8.290 nan 0.000 0.563 223 S N -2.329 113.207 115.700 -0.273 0.000 2.608 223 S HA 0.545 5.015 4.470 0.000 0.000 0.285 223 S C -0.655 173.836 174.600 -0.183 0.000 1.108 223 S CA 0.527 58.578 58.200 -0.250 0.000 0.858 223 S CB 1.157 64.217 63.200 -0.232 0.000 1.077 223 S HN 2.223 nan 8.310 nan 0.000 0.450 224 M N 2.460 121.980 119.600 -0.134 0.000 2.240 224 M HA 0.702 5.182 4.480 0.000 0.000 0.333 224 M C -0.383 175.809 176.300 -0.180 0.000 1.110 224 M CA 0.496 55.733 55.300 -0.106 0.000 1.173 224 M CB 0.795 33.381 32.600 -0.024 0.000 1.458 224 M HN 1.313 nan 8.290 nan 0.000 0.458 225 A N 4.735 127.395 122.820 -0.267 0.000 2.476 225 A HA 0.662 4.982 4.320 0.000 0.000 0.280 225 A C -1.598 176.065 177.584 0.133 0.000 1.081 225 A CA -0.681 51.340 52.037 -0.026 0.000 0.753 225 A CB 0.341 19.408 19.000 0.112 0.000 1.248 225 A HN 0.784 nan 8.150 nan 0.000 0.424 226 F N 1.508 121.747 119.950 0.482 0.000 2.378 226 F HA 0.842 5.369 4.527 0.000 0.000 0.325 226 F C 0.981 176.967 175.800 0.309 0.000 1.097 226 F CA -0.297 57.927 58.000 0.373 0.000 1.079 226 F CB 1.345 40.500 39.000 0.258 0.000 1.240 226 F HN 0.795 nan 8.300 nan 0.000 0.519 227 R N 0.637 121.283 120.500 0.243 0.000 2.716 227 R HA 0.680 5.020 4.340 0.000 0.000 0.271 227 R C -2.145 174.140 176.300 -0.025 0.000 1.028 227 R CA -0.865 55.247 56.100 0.021 0.000 0.883 227 R CB 1.177 31.159 30.300 -0.529 0.000 1.250 227 R HN 0.647 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.808 120.570 -0.028 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.911 177.046 176.117 0.030 0.000 0.985 228 I CA -0.824 60.449 61.300 -0.045 0.000 1.260 228 I CB 2.092 40.034 38.000 -0.095 0.000 1.389 228 I HN 0.507 nan 8.210 nan 0.000 0.484 229 V N 4.160 124.111 119.914 0.063 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.895 176.094 0.188 0.000 1.075 229 V CA 0.658 63.062 62.300 0.173 0.000 1.096 229 V CB -0.812 31.119 31.823 0.180 0.000 0.724 229 V HN 0.724 nan 8.190 nan 0.000 0.467 230 N N 1.276 120.008 118.700 0.053 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.281 175.757 175.510 -0.056 0.000 1.242 230 N CA 0.152 53.206 53.050 0.008 0.000 0.898 230 N CB 0.309 38.775 38.487 -0.035 0.000 1.100 230 N HN 0.332 nan 8.380 nan 0.000 0.443 231 E N 0.543 120.731 120.200 -0.021 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.377 176.600 -0.174 0.000 1.257 231 E CA -0.230 56.123 56.400 -0.079 0.000 0.960 231 E CB 0.156 29.826 29.700 -0.050 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.692 119.070 -0.172 0.000 2.525 232 H HA 0.288 4.844 4.556 0.000 0.000 0.339 232 H C -0.396 174.845 175.328 -0.145 0.000 1.109 232 H CA -0.592 55.342 56.048 -0.190 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 1.129 177.348 176.300 -0.136 0.000 1.214 233 D CA -0.534 53.343 54.000 -0.206 0.000 1.067 233 D CB 0.856 41.450 40.800 -0.343 0.000 1.117 233 D HN 0.901 nan 8.370 nan 0.000 0.578 234 E N -0.256 119.841 120.200 -0.172 0.000 2.106 234 E HA -0.126 4.224 4.350 0.000 0.000 0.192 234 E C 0.607 177.121 176.600 -0.143 0.000 0.984 234 E CA 0.757 57.108 56.400 -0.082 0.000 0.806 234 E CB 0.128 29.814 29.700 -0.022 0.000 0.750 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.603 119.070 -0.111 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.940 175.328 -0.092 0.000 1.457 235 H CA -0.676 55.301 56.048 -0.119 0.000 1.459 235 H CB 0.518 30.176 29.762 -0.173 0.000 1.728 235 H HN -0.147 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.472 120.400 0.113 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.494 176.600 0.114 0.000 0.955 236 K CA -0.570 55.733 56.287 0.027 0.000 0.855 236 K CB 1.490 33.983 32.500 -0.011 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.817 114.554 0.043 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.460 174.700 -0.012 0.000 1.000 237 T CA -0.686 61.443 62.100 0.049 0.000 0.989 237 T CB 0.904 69.814 68.868 0.071 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.600 124.812 121.223 -0.019 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.516 176.870 -0.037 0.000 1.046 238 L CA -0.314 54.504 54.840 -0.035 0.000 0.805 238 L CB 1.413 43.450 42.059 -0.038 0.000 1.193 238 L HN 0.420 nan 8.230 nan 0.000 0.426 239 V N 3.793 123.678 119.914 -0.048 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.195 175.853 176.094 -0.076 0.000 1.025 239 V CA -0.923 61.346 62.300 -0.053 0.000 0.859 239 V CB 1.891 33.682 31.823 -0.053 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 -1.209 175.307 176.600 -0.141 0.000 0.947 240 K CA -0.471 55.744 56.287 -0.119 0.000 0.819 240 K CB 1.340 33.779 32.500 -0.101 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.941 120.570 -0.248 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.874 176.117 -0.327 0.000 0.991 241 I CA -0.742 60.373 61.300 -0.310 0.000 1.227 241 I CB 1.470 39.078 38.000 -0.654 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.185 125.571 120.500 -0.189 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.936 176.300 -0.236 0.000 0.950 242 R CA -0.676 55.267 56.100 -0.261 0.000 0.837 242 R CB 2.107 32.325 30.300 -0.136 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.650 119.914 -0.360 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.248 176.094 -0.283 0.000 1.036 243 V CA -0.535 61.665 62.300 -0.167 0.000 0.889 243 V CB 0.625 32.315 31.823 -0.222 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.827 120.300 0.105 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.285 175.900 0.150 0.000 1.067 244 Y CA -0.541 57.609 58.100 0.084 0.000 1.114 244 Y CB 1.324 39.783 38.460 -0.003 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.915 119.070 0.085 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.750 175.328 -0.198 0.000 1.074 245 H CA -0.975 54.984 56.048 -0.150 0.000 1.203 245 H CB 1.561 31.277 29.762 -0.077 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.552 120.500 -0.802 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.687 176.300 -0.818 0.000 0.955 246 R CA -0.726 55.024 56.100 -0.584 0.000 0.853 246 R CB 1.197 31.270 30.300 -0.379 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.207 122.820 -0.628 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.686 177.584 -0.387 0.000 1.113 247 A CA -0.317 51.357 52.037 -0.606 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 -0.438 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 0.008 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.625 175.328 0.037 0.000 1.301 249 H CA -0.122 55.936 56.048 0.017 0.000 1.190 249 H CB -1.655 28.125 29.762 0.029 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.770 119.914 0.096 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.833 176.094 -0.064 0.000 1.055 250 V CA 0.313 62.658 62.300 0.075 0.000 1.050 250 V CB 1.701 33.527 31.823 0.004 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.246 120.200 -0.138 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.137 176.600 -0.722 0.000 0.890 251 E CA -0.492 55.609 56.400 -0.497 0.000 0.770 251 E CB 1.895 31.308 29.700 -0.477 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.794 122.820 -0.908 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.725 177.584 -0.577 0.000 1.068 252 A CA -0.648 50.980 52.037 -0.681 0.000 0.744 252 A CB 1.050 19.335 19.000 -1.192 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 0.110 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 56.673 57.345 0.190 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 1.657 122.486 120.570 0.431 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 0.250 0.000 1.833 254 I CA -0.291 61.182 61.300 0.288 0.000 2.070 254 I CB -1.857 36.278 38.000 0.225 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 63.365 63.100 0.123 0.000 0.780 255 P CB 0.833 32.593 31.700 0.099 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 1.865 124.625 122.820 -0.101 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.891 175.650 177.584 -0.072 0.000 1.069 257 A CA -0.892 51.096 52.037 -0.081 0.000 0.763 257 A CB -0.654 18.297 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 -0.124 177.158 177.300 -0.030 0.000 1.230 258 P CA -0.473 62.609 63.100 -0.030 0.000 0.788 258 P CB 0.396 32.082 31.700 -0.023 0.000 0.949 259 R N 0.933 121.429 120.500 -0.006 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.820 177.051 176.300 -0.115 0.000 1.047 259 R CA 0.184 56.244 56.100 -0.066 0.000 1.018 259 R CB 0.132 30.356 30.300 -0.126 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.635 122.820 -0.154 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.043 177.584 -0.185 0.000 1.292 260 A CA 0.101 52.049 52.037 -0.148 0.000 0.700 260 A CB 0.080 18.993 19.000 -0.145 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.892 121.223 -0.253 0.000 2.454 261 L HA 0.328 4.668 4.340 0.000 0.000 0.256 261 L C -2.164 174.559 176.870 -0.245 0.000 1.136 261 L CA -2.219 52.483 54.840 -0.231 0.000 0.804 261 L CB 0.143 42.010 42.059 -0.322 0.000 1.181 261 L HN 0.131 nan 8.230 nan 0.000 0.469 262 P HA 0.090 nan 4.420 nan 0.000 0.272 262 P C -1.379 175.849 177.300 -0.120 0.000 1.240 262 P CA -0.057 62.975 63.100 -0.113 0.000 0.791 262 P CB 0.391 32.093 31.700 0.003 0.000 0.978 263 Y N -0.551 119.793 120.300 0.074 0.000 2.376 263 Y HA 0.286 4.836 4.550 0.000 0.000 0.325 263 Y C 1.972 177.915 175.900 0.072 0.000 1.199 263 Y CA 0.234 58.381 58.100 0.079 0.000 1.206 263 Y CB 1.455 39.951 38.460 0.059 0.000 1.229 263 Y HN 0.404 nan 8.280 nan 0.000 0.480 264 T N -3.570 111.138 114.554 0.257 0.000 3.010 264 T HA 0.225 4.575 4.350 0.000 0.000 0.252 264 T C 0.222 174.996 174.700 0.124 0.000 0.963 264 T CA 0.097 62.289 62.100 0.153 0.000 0.952 264 T CB 0.314 69.249 68.868 0.112 0.000 1.182 264 T HN 0.396 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.474 115.700 0.130 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.520 174.600 0.043 0.000 1.121 265 S CA -0.872 57.374 58.200 0.077 0.000 0.887 265 S CB 1.243 64.488 63.200 0.074 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.060 120.570 0.013 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.580 176.117 -0.020 0.000 1.134 266 I CA 1.592 62.878 61.300 -0.024 0.000 1.410 266 I CB 0.494 38.486 38.000 -0.013 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.838 108.800 -0.048 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 0.182 175.066 174.900 -0.027 0.000 0.979 267 G CA -0.202 44.866 45.100 -0.053 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.285 120.500 0.023 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.379 176.300 0.126 0.000 0.996 268 R CA -0.129 55.998 56.100 0.045 0.000 0.961 268 R CB 0.333 30.665 30.300 0.052 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.114 114.554 0.149 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.151 174.700 0.237 0.000 1.131 269 T CA -0.261 61.976 62.100 0.229 0.000 1.074 269 T CB -0.312 68.694 68.868 0.231 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.068 121.871 118.700 0.172 0.000 2.293 270 N HA 0.080 4.820 4.740 0.000 0.000 0.253 270 N C -0.455 175.166 175.510 0.185 0.000 1.248 270 N CA 0.242 53.358 53.050 0.111 0.000 0.845 270 N CB -0.010 38.506 38.487 0.049 0.000 1.073 270 N HN 0.713 nan 8.380 nan 0.000 0.464 271 Y N -0.872 119.455 120.300 0.045 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.481 173.434 175.900 0.026 0.000 1.053 271 Y CA -2.764 55.346 58.100 0.018 0.000 1.105 271 Y CB 0.340 38.792 38.460 -0.014 0.000 1.258 271 Y HN 0.353 nan 8.280 nan 0.000 0.478 272 P HA 0.147 nan 4.420 nan 0.000 0.275 272 P C -1.254 176.093 177.300 0.079 0.000 1.228 272 P CA -0.497 62.654 63.100 0.085 0.000 0.786 272 P CB 1.369 33.124 31.700 0.093 0.000 0.927 273 K N 1.761 122.173 120.400 0.020 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 -0.002 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 -0.688 174.856 175.510 0.056 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 0.031 0.000 0.923 274 N HN 0.623 nan 8.380 nan 0.000 0.552 275 T N -0.154 114.445 114.554 0.075 0.000 2.893 275 T HA 0.376 4.726 4.350 0.000 0.000 0.279 275 T C -0.116 174.606 174.700 0.037 0.000 0.991 275 T CA -0.552 61.589 62.100 0.069 0.000 0.950 275 T CB 1.095 70.033 68.868 0.117 0.000 1.223 275 T HN 0.315 nan 8.240 nan 0.000 0.585 276 E N 0.895 121.106 120.200 0.018 0.000 2.249 276 E HA 0.433 4.783 4.350 0.000 0.000 0.263 276 E C -2.446 174.151 176.600 -0.006 0.000 0.950 276 E CA -2.164 54.240 56.400 0.007 0.000 0.827 276 E CB 1.130 30.832 29.700 0.004 0.000 1.220 276 E HN 0.408 nan 8.360 nan 0.000 0.411 277 P HA -0.085 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 -0.017 0.000 0.761 277 P CB 0.581 32.274 31.700 -0.011 0.000 0.795 278 V N 4.029 123.919 119.914 -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 62.699 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 2.059 122.609 120.570 -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 61.052 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 0.054 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 0.212 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 -0.104 176.490 176.600 -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 2.050 110.838 108.800 -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 -1.307 173.570 174.900 -0.037 0.000 1.294 284 G CA -0.973 44.110 45.100 -0.029 0.000 0.962 284 G HN 0.444 nan 8.290 nan 0.000 0.508 285 D N -0.864 119.506 120.400 -0.051 0.000 2.335 285 D HA 0.151 4.791 4.640 0.000 0.000 0.236 285 D C 1.836 178.095 176.300 -0.069 0.000 1.297 285 D CA -0.040 53.924 54.000 -0.059 0.000 0.906 285 D CB 0.883 41.629 40.800 -0.091 0.000 1.164 285 D HN 0.339 nan 8.370 nan 0.000 0.469 286 I N 0.541 121.073 120.570 -0.063 0.000 2.394 286 I HA -0.250 3.920 4.170 0.000 0.000 0.251 286 I C 1.645 177.697 176.117 -0.109 0.000 1.136 286 I CA 1.202 62.462 61.300 -0.066 0.000 1.425 286 I CB 0.176 38.145 38.000 -0.050 0.000 1.079 286 I HN 0.221 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 0.264 115.808 115.700 -0.261 0.000 2.566 288 S HA 0.075 4.545 4.470 0.000 0.000 0.280 288 S C -0.053 174.352 174.600 -0.325 0.000 1.343 288 S CA -0.251 57.791 58.200 -0.263 0.000 1.036 288 S CB 0.176 63.311 63.200 -0.108 0.000 0.866 288 S HN 0.097 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