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 1rug_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 VLSHMGSMAF 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 0.174 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 1.611 121.620 119.914 0.157 0.000 2.546 18 V HA 0.877 4.997 4.120 0.000 0.000 0.284 18 V C 0.996 177.099 176.094 0.014 0.000 1.050 18 V CA 0.518 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 4.238 127.035 122.820 -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 -0.084 0.000 0.891 20 S CB 0.968 64.121 63.200 -0.077 0.000 1.105 20 S HN 0.796 nan 8.310 nan 0.000 0.468 21 I N -0.033 120.493 120.570 -0.072 0.000 3.062 21 I HA 0.674 4.844 4.170 0.000 0.000 0.318 21 I C 0.134 176.214 176.117 -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 -0.052 0.000 2.523 22 S HA 0.376 4.846 4.470 0.000 0.000 0.275 22 S C -0.279 174.305 174.600 -0.026 0.000 1.281 22 S CA -0.277 57.899 58.200 -0.040 0.000 1.050 22 S CB 0.141 63.322 63.200 -0.031 0.000 0.937 22 S HN 0.755 nan 8.310 nan 0.000 0.492 23 S N 3.060 118.747 115.700 -0.022 0.000 2.546 23 S HA 0.839 5.309 4.470 0.000 0.000 0.274 23 S C -0.058 174.536 174.600 -0.010 0.000 1.121 23 S CA -0.253 57.939 58.200 -0.014 0.000 0.887 23 S CB 1.451 64.643 63.200 -0.014 0.000 1.094 23 S HN 0.811 nan 8.310 nan 0.000 0.474 24 G N 1.714 110.512 108.800 -0.004 0.000 3.119 24 G HA2 0.758 4.719 3.960 0.000 0.000 0.206 24 G HA3 0.758 4.719 3.960 0.000 0.000 0.206 24 G C -3.053 171.849 174.900 0.002 0.000 1.313 24 G CA -1.671 43.428 45.100 -0.002 0.000 1.010 24 G HN 0.621 nan 8.290 nan 0.000 0.578 25 P HA 0.265 nan 4.420 nan 0.000 0.268 25 P C -0.722 176.591 177.300 0.022 0.000 1.208 25 P CA 0.163 63.270 63.100 0.012 0.000 0.777 25 P CB 0.648 32.359 31.700 0.018 0.000 0.875 26 K N 0.789 121.206 120.400 0.029 0.000 2.427 26 K HA 0.389 4.709 4.320 0.000 0.000 0.252 26 K C -1.229 175.425 176.600 0.090 0.000 0.931 26 K CA -0.582 55.732 56.287 0.046 0.000 0.793 26 K CB 1.171 33.685 32.500 0.023 0.000 1.211 26 K HN 0.583 nan 8.250 nan 0.000 0.426 27 H N 2.274 121.343 119.070 -0.003 0.000 2.562 27 H HA 0.253 4.809 4.556 0.000 0.000 0.230 27 H C -1.250 174.077 175.328 -0.002 0.000 1.415 27 H CA -0.426 55.620 56.048 -0.002 0.000 1.454 27 H CB 0.496 30.256 29.762 -0.002 0.000 1.716 27 H HN 0.634 nan 8.280 nan 0.000 0.538 28 T N -0.294 114.370 114.554 0.185 0.000 2.919 28 T HA 0.113 4.463 4.350 0.000 0.000 0.282 28 T C 0.746 175.504 174.700 0.097 0.000 1.020 28 T CA -0.907 61.259 62.100 0.110 0.000 0.994 28 T CB 2.213 71.114 68.868 0.055 0.000 1.180 28 T HN 0.416 nan 8.240 nan 0.000 0.566 29 Q N -0.625 119.209 119.800 0.056 0.000 2.247 29 Q HA 0.289 4.629 4.340 0.000 0.000 0.211 29 Q C 0.088 176.104 176.000 0.027 0.000 0.861 29 Q CA 0.303 56.130 55.803 0.040 0.000 0.949 29 Q CB 0.335 29.088 28.738 0.025 0.000 1.115 29 Q HN 0.427 nan 8.270 nan 0.000 0.507 30 K N 0.566 120.983 120.400 0.027 0.000 2.414 30 K HA 0.325 4.645 4.320 0.000 0.000 0.251 30 K C -1.473 175.137 176.600 0.017 0.000 1.037 30 K CA -0.376 55.921 56.287 0.018 0.000 0.980 30 K CB 1.140 33.650 32.500 0.016 0.000 1.280 30 K HN -0.085 nan 8.250 nan 0.000 0.451 31 V N 6.605 126.526 119.914 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 1.163 178.463 177.300 0.001 0.000 1.158 32 P CA 0.875 63.977 63.100 0.003 0.000 0.769 32 P CB 0.318 32.020 31.700 0.002 0.000 0.807 33 I N -4.522 116.048 120.570 -0.000 0.000 3.793 33 I HA 0.208 4.379 4.170 0.000 0.000 0.315 33 I C 0.486 176.602 176.117 -0.001 0.000 1.275 33 I CA -0.092 61.207 61.300 -0.002 0.000 1.214 33 I CB -0.244 37.754 38.000 -0.004 0.000 1.018 33 I HN -0.263 nan 8.210 nan 0.000 0.439 34 L N 1.824 123.047 121.223 -0.000 0.000 2.257 34 L HA 0.459 4.799 4.340 0.000 0.000 0.290 34 L C 0.170 177.040 176.870 0.001 0.000 1.044 34 L CA -0.029 54.811 54.840 0.000 0.000 0.810 34 L CB 1.500 43.559 42.059 0.001 0.000 1.193 34 L HN 0.204 nan 8.230 nan 0.000 0.425 35 T N 2.117 116.672 114.554 0.001 0.000 2.693 35 T HA 0.775 5.125 4.350 0.000 0.000 0.278 35 T C -1.299 173.402 174.700 0.002 0.000 0.994 35 T CA -0.347 61.754 62.100 0.002 0.000 1.033 35 T CB 1.837 70.706 68.868 0.001 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 -0.001 0.000 0.963 37 N HN 0.712 nan 8.380 nan 0.000 0.447 38 E N -0.769 119.431 120.200 0.001 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 -1.173 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 0.005 0.000 1.129 39 T CB -0.101 68.770 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 0.005 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 0.005 0.000 1.108 41 A CA 0.589 52.630 52.037 0.007 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 0.004 0.000 1.139 42 T CA -0.075 62.027 62.100 0.004 0.000 0.992 42 T CB -0.079 68.790 68.868 0.003 0.000 1.043 42 T HN 0.568 nan 8.240 nan 0.000 0.498 43 M N 5.840 125.442 119.600 0.003 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 -0.937 176.363 177.300 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 0.004 0.000 1.973 45 V N 2.969 122.882 119.914 -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 32.977 31.823 -0.003 0.000 0.992 45 V HN 0.249 nan 8.190 nan 0.000 0.480 46 L N 4.784 126.002 121.223 -0.007 0.000 2.323 46 L HA 0.454 4.794 4.340 0.000 0.000 0.265 46 L C -1.724 175.138 176.870 -0.013 0.000 1.012 46 L CA -1.783 53.050 54.840 -0.011 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 1.856 177.569 175.900 -0.311 0.000 1.186 57 Y CA -1.737 56.209 58.100 -0.257 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 1.317 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 -1.872 117.304 119.070 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 -2.371 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 0.322 4.849 4.527 0.000 0.000 0.308 60 F C -0.053 175.767 175.800 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 40.144 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 -0.623 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 -0.076 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 0.009 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 0.599 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 -2.707 111.868 114.554 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 -0.580 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 2.467 122.877 120.400 0.016 0.000 2.443 66 D HA 0.000 4.640 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 0.231 54.234 54.000 0.006 0.000 0.879 66 D CB 1.963 42.758 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 1.935 178.065 176.094 0.061 0.000 1.082 67 V CA 1.956 64.293 62.300 0.061 0.000 1.101 67 V CB -0.540 31.219 31.823 -0.105 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 0.010 0.000 2.150 68 E HA -0.185 4.165 4.350 0.000 0.000 0.193 68 E C 2.060 178.667 176.600 0.013 0.000 0.985 68 E CA 1.751 58.149 56.400 -0.003 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 2.366 177.421 174.990 0.108 0.000 1.302 69 C CA 0.547 59.598 59.018 0.054 0.000 1.720 69 C CB -1.424 26.352 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 0.002 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 0.084 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.871 120.348 121.223 -0.006 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.958 178.721 176.870 -0.178 0.000 1.123 71 L CA 0.501 55.252 54.840 -0.148 0.000 0.900 71 L CB -0.502 41.499 42.059 -0.097 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.136 109.863 108.800 -0.123 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 0.543 175.358 174.900 -0.142 0.000 1.222 72 G CA -0.388 44.623 45.100 -0.148 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.649 120.500 -0.134 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 176.008 176.300 -0.108 0.000 0.976 73 R CA -0.824 55.211 56.100 -0.109 0.000 0.963 73 R CB 1.270 31.522 30.300 -0.080 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.061 122.820 -0.090 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.121 177.496 177.584 0.054 0.000 1.072 74 A CA 0.113 52.130 52.037 -0.033 0.000 0.761 74 A CB 0.010 18.984 19.000 -0.042 0.000 1.004 74 A HN 0.851 nan 8.150 nan 0.000 0.499 75 A N 1.726 124.611 122.820 0.108 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.601 177.584 0.133 0.000 1.094 75 A CA -0.360 51.743 52.037 0.111 0.000 0.765 75 A CB 0.841 19.859 19.000 0.030 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 122.006 119.300 0.042 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.393 174.990 -0.185 0.000 1.339 76 C CA 0.457 59.277 59.018 -0.330 0.000 1.810 76 C CB -0.954 26.578 27.740 -0.348 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.326 119.914 -0.184 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.128 176.094 -0.055 0.000 1.386 77 V CA 0.592 62.874 62.300 -0.030 0.000 1.053 77 V CB -0.981 30.915 31.823 0.121 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 117.998 119.070 -0.386 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.029 175.328 -0.488 0.000 1.096 78 H CA -0.271 55.456 56.048 -0.536 0.000 1.385 78 H CB 1.892 30.949 29.762 -1.175 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.153 119.914 -0.856 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.791 176.094 -0.851 0.000 1.022 79 V CA -0.339 61.550 62.300 -0.685 0.000 0.850 79 V CB 1.444 33.034 31.823 -0.388 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.419 114.554 -0.713 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.185 174.700 -0.293 0.000 1.011 80 T CA -0.456 61.368 62.100 -0.460 0.000 1.014 80 T CB 2.018 70.710 68.868 -0.293 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.117 120.200 -0.171 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.084 176.600 -0.063 0.000 0.953 81 E CA -0.866 55.458 56.400 -0.127 0.000 0.778 81 E CB 1.519 31.154 29.700 -0.109 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.043 120.570 -0.053 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.052 176.117 -0.049 0.000 1.110 82 I CA -0.989 60.299 61.300 -0.019 0.000 1.019 82 I CB 2.176 40.203 38.000 0.045 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.209 119.800 -0.065 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.372 176.000 -0.142 0.000 1.105 83 Q CA -0.947 54.803 55.803 -0.090 0.000 0.815 83 Q CB 2.334 31.020 28.738 -0.086 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.503 120.117 118.700 -0.142 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.650 173.745 175.510 -0.191 0.000 0.983 84 N CA -0.260 52.665 53.050 -0.209 0.000 0.937 84 N CB 0.803 39.188 38.487 -0.170 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.980 121.229 120.400 -0.252 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.510 174.907 176.600 -0.306 0.000 1.010 85 K CA -0.924 55.232 56.287 -0.219 0.000 0.889 85 K CB 0.521 32.909 32.500 -0.187 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.749 120.894 120.400 -0.425 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 -0.344 0.000 1.185 86 D CA 0.189 53.802 54.000 -0.644 0.000 0.886 86 D CB 1.347 41.592 40.800 -0.925 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 1.164 178.721 177.584 -0.046 0.000 1.187 87 A CA -0.054 51.867 52.037 -0.192 0.000 0.823 87 A CB -0.230 18.641 19.000 -0.215 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.517 114.554 -0.061 0.000 2.822 88 T HA 0.345 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.041 174.700 -0.005 0.000 0.991 88 T CA 1.440 63.536 62.100 -0.007 0.000 1.176 88 T CB 0.047 68.897 68.868 -0.032 0.000 0.951 88 T HN 1.375 nan 8.240 nan 0.000 0.526 89 G N 3.340 112.166 108.800 0.043 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 -0.015 174.919 174.900 0.056 0.000 1.010 89 G CA -0.426 44.701 45.100 0.044 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.425 121.053 120.570 0.096 0.000 2.336 90 I HA 0.401 4.571 4.170 0.000 0.000 0.292 90 I C 0.547 176.782 176.117 0.196 0.000 0.991 90 I CA -1.816 59.551 61.300 0.113 0.000 1.227 90 I CB 1.436 39.473 38.000 0.063 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.287 123.770 120.400 0.137 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.540 176.930 176.300 0.149 0.000 1.016 91 D CA 0.834 54.911 54.000 0.128 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 -0.246 118.575 118.700 0.202 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.322 175.982 175.510 0.249 0.000 1.262 92 N CA -0.241 52.918 53.050 0.181 0.000 0.780 92 N CB 0.367 38.911 38.487 0.094 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.926 119.070 0.180 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.255 175.328 -0.142 0.000 1.097 93 H CA 1.247 57.422 56.048 0.212 0.000 1.311 93 H CB 0.469 30.623 29.762 0.653 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.113 120.500 -0.131 0.000 2.081 94 R HA -0.125 4.215 4.340 0.000 0.000 0.235 94 R C 1.902 178.035 176.300 -0.278 0.000 1.131 94 R CA 1.646 57.360 56.100 -0.644 0.000 0.960 94 R CB -0.322 29.786 30.300 -0.319 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.296 120.200 -0.092 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.580 176.600 -0.047 0.000 0.995 95 E CA 0.875 57.246 56.400 -0.048 0.000 0.836 95 E CB 0.021 29.719 29.700 -0.004 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.692 122.820 -0.045 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.720 177.584 -0.078 0.000 1.213 96 A CA -0.029 51.978 52.037 -0.051 0.000 0.840 96 A CB 0.034 19.008 19.000 -0.042 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.849 119.488 120.400 -0.105 0.000 3.071 97 K HA -0.197 4.123 4.320 0.000 0.000 0.265 97 K C 0.449 177.006 176.600 -0.072 0.000 1.060 97 K CA 0.804 57.032 56.287 -0.099 0.000 0.767 97 K CB -2.633 29.830 32.500 -0.062 0.000 1.241 97 K HN 0.563 nan 8.250 nan 0.000 0.486 98 L N -0.499 120.683 121.223 -0.068 0.000 2.551 98 L HA 0.023 4.363 4.340 0.000 0.000 0.228 98 L C 0.713 177.756 176.870 0.289 0.000 1.153 98 L CA 0.807 55.662 54.840 0.024 0.000 0.851 98 L CB -0.138 41.932 42.059 0.019 0.000 0.959 98 L HN 0.392 nan 8.230 nan 0.000 0.451 99 F N -3.095 116.952 119.950 0.162 0.000 2.843 99 F HA 0.375 4.902 4.527 0.000 0.000 0.323 99 F C -1.400 174.566 175.800 0.277 0.000 1.142 99 F CA -1.461 56.685 58.000 0.244 0.000 0.925 99 F CB 0.506 39.723 39.000 0.362 0.000 1.277 99 F HN -0.215 nan 8.300 nan 0.000 0.446 100 N N 0.022 118.983 118.700 0.434 0.000 2.825 100 N HA 0.650 5.390 4.740 0.000 0.000 0.253 100 N C -2.307 173.511 175.510 0.513 0.000 1.426 100 N CA -0.606 52.606 53.050 0.270 0.000 0.851 100 N CB 2.402 41.028 38.487 0.232 0.000 1.470 100 N HN 0.908 nan 8.380 nan 0.000 0.517 101 D N -1.247 119.401 120.400 0.412 0.000 2.781 101 D HA 0.463 5.103 4.640 0.000 0.000 0.295 101 D C -1.616 174.985 176.300 0.502 0.000 1.143 101 D CA -0.350 53.905 54.000 0.425 0.000 1.076 101 D CB 0.981 41.951 40.800 0.283 0.000 1.444 101 D HN 0.469 nan 8.370 nan 0.000 0.567 102 W N 0.290 121.679 121.300 0.149 0.000 3.326 102 W HA 0.400 5.060 4.660 0.000 0.000 0.333 102 W C -1.462 175.038 176.519 -0.032 0.000 1.108 102 W CA -0.813 56.560 57.345 0.048 0.000 1.245 102 W CB 1.503 30.980 29.460 0.029 0.000 1.331 102 W HN 0.197 nan 8.180 nan 0.000 0.464 103 K N 7.731 128.011 120.400 -0.200 0.000 2.150 103 K HA 0.241 4.561 4.320 0.000 0.000 0.261 103 K C 0.459 176.603 176.600 -0.761 0.000 1.127 103 K CA -0.268 55.814 56.287 -0.341 0.000 0.989 103 K CB -0.429 31.994 32.500 -0.127 0.000 1.475 103 K HN 0.641 nan 8.250 nan 0.000 0.391 104 I N 3.250 123.200 120.570 -1.033 0.000 3.017 104 I HA -0.272 3.898 4.170 0.000 0.000 0.310 104 I C 0.700 176.380 176.117 -0.729 0.000 1.220 104 I CA 0.863 61.331 61.300 -1.387 0.000 1.450 104 I CB -0.191 37.314 38.000 -0.825 0.000 1.317 104 I HN 0.675 nan 8.210 nan 0.000 0.570 105 N N 4.419 122.759 118.700 -0.600 0.000 4.104 105 N HA 0.223 4.963 4.740 0.000 0.000 0.214 105 N C -1.090 174.416 175.510 -0.006 0.000 1.270 105 N CA -0.674 52.249 53.050 -0.213 0.000 0.894 105 N CB 0.611 39.013 38.487 -0.142 0.000 1.495 105 N HN 0.340 nan 8.380 nan 0.000 0.506 106 L N 0.743 121.943 121.223 -0.038 0.000 3.086 106 L HA 0.464 4.804 4.340 0.000 0.000 0.274 106 L C 1.200 178.041 176.870 -0.047 0.000 1.184 106 L CA 0.334 55.161 54.840 -0.021 0.000 1.002 106 L CB 0.327 42.311 42.059 -0.127 0.000 1.383 106 L HN 0.796 nan 8.230 nan 0.000 0.582 107 S N -2.237 113.426 115.700 -0.062 0.000 2.540 107 S HA 0.009 4.479 4.470 0.000 0.000 0.218 107 S C 1.999 176.536 174.600 -0.105 0.000 0.977 107 S CA 0.832 58.957 58.200 -0.125 0.000 0.918 107 S CB 0.115 63.228 63.200 -0.146 0.000 0.806 107 S HN 0.368 nan 8.310 nan 0.000 0.496 108 S N 0.680 116.380 115.700 -0.001 0.000 2.371 108 S HA 0.222 4.692 4.470 0.000 0.000 0.224 108 S C 0.548 175.149 174.600 0.001 0.000 1.029 108 S CA 0.304 58.526 58.200 0.037 0.000 0.978 108 S CB -0.272 63.023 63.200 0.159 0.000 0.833 108 S HN 0.555 nan 8.310 nan 0.000 0.466 109 L N 2.193 123.415 121.223 -0.002 0.000 2.289 109 L HA 0.389 4.729 4.340 0.000 0.000 0.285 109 L C 0.483 177.316 176.870 -0.062 0.000 1.049 109 L CA -0.564 54.262 54.840 -0.024 0.000 0.804 109 L CB 1.935 43.980 42.059 -0.023 0.000 1.195 109 L HN 0.256 nan 8.230 nan 0.000 0.428 110 V N 0.311 120.195 119.914 -0.049 0.000 3.249 110 V HA 0.192 4.312 4.120 0.000 0.000 0.338 110 V C 1.063 177.175 176.094 0.029 0.000 1.363 110 V CA 0.193 62.453 62.300 -0.067 0.000 1.205 110 V CB 0.116 31.976 31.823 0.061 0.000 1.164 110 V HN 0.944 nan 8.190 nan 0.000 0.458 111 Q N -0.268 119.539 119.800 0.011 0.000 2.304 111 Q HA 0.167 4.507 4.340 0.000 0.000 0.204 111 Q C 1.921 177.920 176.000 -0.001 0.000 0.936 111 Q CA 1.107 56.925 55.803 0.024 0.000 0.878 111 Q CB 0.233 28.978 28.738 0.011 0.000 0.983 111 Q HN 0.644 nan 8.270 nan 0.000 0.516 112 L N 0.862 122.069 121.223 -0.025 0.000 2.156 112 L HA -0.064 4.276 4.340 0.000 0.000 0.208 112 L C 2.268 179.118 176.870 -0.033 0.000 1.095 112 L CA 1.539 56.351 54.840 -0.047 0.000 0.770 112 L CB -0.334 41.699 42.059 -0.044 0.000 0.914 112 L HN 0.016 nan 8.230 nan 0.000 0.439 113 R N -0.048 120.424 120.500 -0.047 0.000 2.083 113 R HA -0.238 4.102 4.340 0.000 0.000 0.237 113 R C 2.449 178.775 176.300 0.044 0.000 1.137 113 R CA 2.022 58.077 56.100 -0.074 0.000 0.951 113 R CB -0.275 29.861 30.300 -0.273 0.000 0.851 113 R HN 0.426 nan 8.270 nan 0.000 0.434 114 K N 0.598 121.077 120.400 0.132 0.000 2.057 114 K HA -0.171 4.149 4.320 0.000 0.000 0.207 114 K C 1.859 178.547 176.600 0.147 0.000 1.049 114 K CA 1.573 57.991 56.287 0.218 0.000 0.931 114 K CB 0.049 32.678 32.500 0.215 0.000 0.714 114 K HN 0.109 nan 8.250 nan 0.000 0.440 115 K N 0.550 121.004 120.400 0.089 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 0.172 0.000 1.049 115 K CA 1.640 57.975 56.287 0.080 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 1.062 122.377 121.223 0.153 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.532 178.563 176.870 0.268 0.000 1.094 116 L CA 1.186 56.188 54.840 0.269 0.000 0.763 116 L CB -0.215 41.965 42.059 0.201 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.130 120.200 0.193 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.129 176.600 0.202 0.000 1.073 117 E CA -0.173 56.407 56.400 0.300 0.000 0.888 117 E CB 0.234 30.153 29.700 0.366 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N 0.113 121.292 121.223 -0.074 0.000 2.492 118 L HA 0.100 4.440 4.340 0.000 0.000 0.223 118 L C -0.202 176.270 176.870 -0.663 0.000 1.132 118 L CA 1.045 55.633 54.840 -0.420 0.000 0.850 118 L CB 0.056 41.772 42.059 -0.571 0.000 0.966 118 L HN -0.047 nan 8.230 nan 0.000 0.454 119 F N -2.662 117.419 119.950 0.218 0.000 2.561 119 F HA 0.406 4.933 4.527 0.000 0.000 0.321 119 F C 1.575 177.518 175.800 0.237 0.000 1.065 119 F CA -0.810 57.310 58.000 0.201 0.000 0.934 119 F CB 0.820 39.952 39.000 0.221 0.000 1.215 119 F HN -0.423 nan 8.300 nan 0.000 0.471 120 T N -0.653 114.085 114.554 0.307 0.000 2.901 120 T HA 0.055 4.405 4.350 0.000 0.000 0.252 120 T C -0.547 174.116 174.700 -0.061 0.000 1.035 120 T CA 1.147 63.284 62.100 0.061 0.000 1.142 120 T CB -0.142 68.526 68.868 -0.332 0.000 0.869 120 T HN 0.280 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.502 120.300 0.436 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.342 175.860 175.900 0.503 0.000 0.984 121 Y CA -1.557 56.778 58.100 0.391 0.000 1.058 121 Y CB 1.530 40.157 38.460 0.278 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.464 123.716 119.914 0.563 0.000 2.888 122 V HA 0.621 4.741 4.120 0.000 0.000 0.309 122 V C -1.267 174.957 176.094 0.216 0.000 1.114 122 V CA -0.891 61.653 62.300 0.408 0.000 0.940 122 V CB 2.594 34.696 31.823 0.464 0.000 1.021 122 V HN 0.815 nan 8.190 nan 0.000 0.426 123 R N 4.632 125.163 120.500 0.052 0.000 2.574 123 R HA 0.751 5.091 4.340 0.000 0.000 0.288 123 R C -2.031 174.149 176.300 -0.199 0.000 1.004 123 R CA -0.293 55.572 56.100 -0.392 0.000 0.895 123 R CB 1.895 31.971 30.300 -0.374 0.000 1.191 123 R HN 0.674 nan 8.270 nan 0.000 0.444 124 F N -0.294 119.640 119.950 -0.027 0.000 2.770 124 F HA 0.436 4.963 4.527 0.000 0.000 0.313 124 F C -1.482 174.428 175.800 0.184 0.000 1.154 124 F CA -1.434 56.617 58.000 0.083 0.000 0.923 124 F CB 0.677 39.741 39.000 0.106 0.000 1.301 124 F HN 0.234 nan 8.300 nan 0.000 0.449 125 D N 1.042 121.684 120.400 0.403 0.000 2.312 125 D HA 0.508 5.148 4.640 0.000 0.000 0.248 125 D C -0.734 175.704 176.300 0.230 0.000 1.086 125 D CA -0.106 54.072 54.000 0.298 0.000 0.948 125 D CB 1.937 42.848 40.800 0.185 0.000 1.162 125 D HN 0.554 nan 8.370 nan 0.000 0.446 126 S N 0.249 116.024 115.700 0.125 0.000 2.501 126 S HA 0.279 4.749 4.470 0.000 0.000 0.301 126 S C -0.230 174.139 174.600 -0.386 0.000 1.096 126 S CA -0.840 57.230 58.200 -0.218 0.000 1.063 126 S CB 2.105 65.230 63.200 -0.125 0.000 1.042 126 S HN 0.409 nan 8.310 nan 0.000 0.494 127 E N 2.254 122.086 120.200 -0.613 0.000 2.129 127 E HA 0.305 4.655 4.350 0.000 0.000 0.268 127 E C -1.623 174.613 176.600 -0.607 0.000 0.900 127 E CA -0.483 55.637 56.400 -0.467 0.000 0.755 127 E CB 0.660 30.154 29.700 -0.343 0.000 1.117 127 E HN 0.569 nan 8.360 nan 0.000 0.410 128 Y N 2.055 122.063 120.300 -0.486 0.000 2.323 128 Y HA 0.270 4.820 4.550 0.000 0.000 0.331 128 Y C 0.334 175.984 175.900 -0.417 0.000 1.092 128 Y CA -0.200 57.635 58.100 -0.443 0.000 1.150 128 Y CB 2.062 40.141 38.460 -0.636 0.000 1.200 128 Y HN 0.320 nan 8.280 nan 0.000 0.472 129 T N 5.141 119.709 114.554 0.023 0.000 2.829 129 T HA 0.605 4.955 4.350 0.000 0.000 0.280 129 T C -0.491 174.292 174.700 0.138 0.000 0.999 129 T CA -0.619 61.482 62.100 0.001 0.000 0.983 129 T CB 0.679 69.526 68.868 -0.034 0.000 0.968 129 T HN 0.353 nan 8.240 nan 0.000 0.446 130 I N 3.898 124.489 120.570 0.035 0.000 2.411 130 I HA 0.361 4.531 4.170 0.000 0.000 0.284 130 I C -0.869 175.279 176.117 0.051 0.000 1.012 130 I CA -0.965 60.386 61.300 0.086 0.000 1.119 130 I CB 1.544 39.591 38.000 0.079 0.000 1.261 130 I HN 0.332 nan 8.210 nan 0.000 0.448 131 L N 7.061 128.397 121.223 0.187 0.000 2.307 131 L HA 0.842 5.182 4.340 0.000 0.000 0.282 131 L C -0.320 176.674 176.870 0.207 0.000 1.051 131 L CA 0.004 54.951 54.840 0.179 0.000 0.804 131 L CB 1.412 43.578 42.059 0.179 0.000 1.197 131 L HN 0.664 nan 8.230 nan 0.000 0.431 132 A N 3.053 126.026 122.820 0.256 0.000 2.353 132 A HA 0.758 5.078 4.320 0.000 0.000 0.299 132 A C -0.457 177.186 177.584 0.099 0.000 1.089 132 A CA -0.097 52.044 52.037 0.173 0.000 0.736 132 A CB 0.918 20.069 19.000 0.251 0.000 1.195 132 A HN 0.810 nan 8.150 nan 0.000 0.447 133 T N -0.381 114.197 114.554 0.040 0.000 2.908 133 T HA 0.845 5.195 4.350 0.000 0.000 0.290 133 T C -0.099 174.601 174.700 -0.001 0.000 1.034 133 T CA -0.177 61.938 62.100 0.024 0.000 1.010 133 T CB 1.850 70.729 68.868 0.019 0.000 1.068 133 T HN 1.576 nan 8.240 nan 0.000 0.481 134 A N 1.199 124.019 122.820 -0.001 0.000 2.325 134 A HA 0.845 5.165 4.320 0.000 0.000 0.333 134 A C -0.013 177.563 177.584 -0.015 0.000 1.155 134 A CA -0.834 51.197 52.037 -0.010 0.000 0.814 134 A CB 1.493 20.493 19.000 -0.001 0.000 1.206 134 A HN 0.954 nan 8.150 nan 0.000 0.482 135 S N 0.103 115.790 115.700 -0.022 0.000 2.538 135 S HA 0.513 4.983 4.470 0.000 0.000 0.288 135 S C -0.984 173.597 174.600 -0.032 0.000 1.108 135 S CA -0.385 57.798 58.200 -0.028 0.000 0.971 135 S CB 1.393 64.575 63.200 -0.031 0.000 1.041 135 S HN 0.702 nan 8.310 nan 0.000 0.483 136 Q N 4.413 124.185 119.800 -0.047 0.000 2.700 136 Q HA 0.367 4.707 4.340 0.000 0.000 0.249 136 Q C -1.763 174.199 176.000 -0.063 0.000 1.033 136 Q CA -2.125 53.637 55.803 -0.068 0.000 0.804 136 Q CB 0.856 29.511 28.738 -0.140 0.000 1.164 136 Q HN 0.494 nan 8.270 nan 0.000 0.500 137 P HA -0.129 nan 4.420 nan 0.000 0.215 137 P C -0.560 176.715 177.300 -0.041 0.000 1.157 137 P CA 1.075 64.152 63.100 -0.039 0.000 0.868 137 P CB 0.137 31.818 31.700 -0.032 0.000 0.788 138 D N 0.763 121.139 120.400 -0.039 0.000 2.352 138 D HA 0.093 4.733 4.640 0.000 0.000 0.245 138 D C -0.077 176.191 176.300 -0.054 0.000 1.224 138 D CA -0.040 53.938 54.000 -0.036 0.000 0.879 138 D CB 0.157 40.944 40.800 -0.022 0.000 1.057 138 D HN -0.099 nan 8.370 nan 0.000 0.491 139 S N 0.823 116.491 115.700 -0.053 0.000 3.776 139 S HA 0.097 4.568 4.470 0.000 0.000 0.453 139 S C 0.150 174.699 174.600 -0.085 0.000 1.121 139 S CA 0.371 58.534 58.200 -0.062 0.000 0.869 139 S CB 0.039 63.214 63.200 -0.042 0.000 0.648 139 S HN 0.693 nan 8.310 nan 0.000 0.469 140 A N 4.554 127.296 122.820 -0.129 0.000 2.524 140 A HA 0.792 5.112 4.320 0.000 0.000 0.289 140 A C 0.216 177.704 177.584 -0.160 0.000 1.248 140 A CA -0.855 51.060 52.037 -0.203 0.000 0.712 140 A CB 0.924 19.631 19.000 -0.488 0.000 1.312 140 A HN 0.660 nan 8.150 nan 0.000 0.441 141 N N -1.122 117.472 118.700 -0.177 0.000 2.616 141 N HA 0.245 4.985 4.740 0.000 0.000 0.278 141 N C -0.788 174.708 175.510 -0.023 0.000 1.309 141 N CA 0.225 53.231 53.050 -0.073 0.000 0.806 141 N CB -0.567 37.882 38.487 -0.063 0.000 1.157 141 N HN 0.722 nan 8.380 nan 0.000 0.401 142 Y N 1.362 121.688 120.300 0.043 0.000 2.327 142 Y HA 0.518 5.068 4.550 0.000 0.000 0.336 142 Y C -0.627 175.364 175.900 0.151 0.000 1.035 142 Y CA -1.704 56.430 58.100 0.057 0.000 1.165 142 Y CB 0.191 38.678 38.460 0.045 0.000 1.181 142 Y HN 0.100 nan 8.280 nan 0.000 0.494 143 S N 3.477 119.409 115.700 0.387 0.000 2.422 143 S HA 0.503 4.973 4.470 0.000 0.000 0.298 143 S C -0.534 174.263 174.600 0.328 0.000 1.118 143 S CA -0.944 57.459 58.200 0.338 0.000 1.083 143 S CB 0.409 63.702 63.200 0.155 0.000 0.971 143 S HN 0.700 nan 8.310 nan 0.000 0.478 144 S N 3.573 119.480 115.700 0.344 0.000 2.513 144 S HA 0.242 4.712 4.470 0.000 0.000 0.276 144 S C 0.245 174.907 174.600 0.103 0.000 1.254 144 S CA -1.203 57.115 58.200 0.197 0.000 1.053 144 S CB 0.082 63.424 63.200 0.237 0.000 0.958 144 S HN 0.756 nan 8.310 nan 0.000 0.491 145 N N 3.477 122.212 118.700 0.059 0.000 2.374 145 N HA -0.021 4.719 4.740 0.000 0.000 0.269 145 N C -0.583 174.940 175.510 0.022 0.000 1.310 145 N CA 0.288 53.359 53.050 0.036 0.000 0.877 145 N CB 0.107 38.608 38.487 0.024 0.000 1.096 145 N HN 0.534 nan 8.380 nan 0.000 0.484 146 L N 1.727 122.955 121.223 0.008 0.000 2.334 146 L HA 0.397 4.737 4.340 0.000 0.000 0.277 146 L C 0.170 177.015 176.870 -0.042 0.000 1.075 146 L CA -0.985 53.844 54.840 -0.019 0.000 0.804 146 L CB 1.290 43.328 42.059 -0.035 0.000 1.174 146 L HN 0.203 nan 8.230 nan 0.000 0.438 147 V N 3.717 123.608 119.914 -0.039 0.000 2.409 147 V HA 0.318 4.438 4.120 0.000 0.000 0.291 147 V C 0.160 176.197 176.094 -0.095 0.000 1.020 147 V CA -0.609 61.660 62.300 -0.052 0.000 0.848 147 V CB 2.031 33.880 31.823 0.044 0.000 0.990 147 V HN 0.430 nan 8.190 nan 0.000 0.430 148 V N 4.903 124.634 119.914 -0.305 0.000 2.686 148 V HA 0.405 4.525 4.120 0.000 0.000 0.295 148 V C 0.040 176.007 176.094 -0.212 0.000 1.057 148 V CA -0.356 61.747 62.300 -0.328 0.000 1.012 148 V CB 1.606 33.028 31.823 -0.667 0.000 1.006 148 V HN 0.972 nan 8.190 nan 0.000 0.477 149 Q N 3.001 122.738 119.800 -0.105 0.000 2.325 149 Q HA 0.707 5.047 4.340 0.000 0.000 0.270 149 Q C -0.907 175.101 176.000 0.012 0.000 1.020 149 Q CA -0.641 55.016 55.803 -0.242 0.000 0.785 149 Q CB 1.709 30.216 28.738 -0.385 0.000 1.259 149 Q HN 0.888 nan 8.270 nan 0.000 0.452 150 A N 5.615 128.464 122.820 0.048 0.000 2.273 150 A HA 0.668 4.989 4.320 0.000 0.000 0.315 150 A C -0.717 176.836 177.584 -0.053 0.000 1.256 150 A CA -0.757 51.340 52.037 0.099 0.000 0.851 150 A CB 0.574 19.761 19.000 0.311 0.000 1.172 150 A HN 0.909 nan 8.150 nan 0.000 0.508 151 M N 2.740 122.321 119.600 -0.032 0.000 2.464 151 M HA 0.657 5.137 4.480 0.000 0.000 0.308 151 M C -1.689 174.567 176.300 -0.072 0.000 1.127 151 M CA -0.687 54.573 55.300 -0.066 0.000 0.913 151 M CB 1.742 34.312 32.600 -0.051 0.000 1.689 151 M HN 0.568 nan 8.290 nan 0.000 0.445 152 Y N 3.724 123.910 120.300 -0.190 0.000 2.393 152 Y HA 0.558 5.108 4.550 0.000 0.000 0.338 152 Y C -1.459 174.337 175.900 -0.172 0.000 1.029 152 Y CA -0.765 57.232 58.100 -0.172 0.000 1.239 152 Y CB 0.919 39.301 38.460 -0.130 0.000 1.170 152 Y HN 0.525 nan 8.280 nan 0.000 0.515 153 V N 9.826 129.453 119.914 -0.477 0.000 2.284 153 V HA 0.328 4.448 4.120 0.000 0.000 0.274 153 V C -2.187 173.484 176.094 -0.704 0.000 1.023 153 V CA -1.817 60.156 62.300 -0.546 0.000 0.808 153 V CB 0.665 32.274 31.823 -0.358 0.000 1.035 153 V HN 0.678 nan 8.190 nan 0.000 0.445 154 P HA 0.322 nan 4.420 nan 0.000 0.274 154 P C -2.796 174.333 177.300 -0.286 0.000 1.246 154 P CA -2.117 60.604 63.100 -0.631 0.000 0.795 154 P CB -0.068 31.298 31.700 -0.557 0.000 1.006 155 P HA 0.188 nan 4.420 nan 0.000 0.264 155 P C 0.635 177.904 177.300 -0.053 0.000 1.229 155 P CA 1.042 64.124 63.100 -0.029 0.000 0.780 155 P CB -0.474 31.351 31.700 0.209 0.000 0.808 156 G N 2.116 110.866 108.800 -0.083 0.000 2.173 156 G HA2 0.121 4.081 3.960 0.000 0.000 0.174 156 G HA3 0.121 4.081 3.960 0.000 0.000 0.174 156 G C -0.040 174.805 174.900 -0.092 0.000 1.025 156 G CA -0.222 44.834 45.100 -0.073 0.000 0.706 156 G HN 0.794 nan 8.290 nan 0.000 0.499 157 A N -0.022 122.724 122.820 -0.124 0.000 2.374 157 A HA 0.934 5.254 4.320 0.000 0.000 0.317 157 A C -2.526 174.975 177.584 -0.140 0.000 1.094 157 A CA -1.681 50.271 52.037 -0.141 0.000 0.765 157 A CB 1.391 20.268 19.000 -0.205 0.000 1.268 157 A HN 0.122 nan 8.150 nan 0.000 0.438 158 P HA 0.078 nan 4.420 nan 0.000 0.259 158 P C -0.411 176.765 177.300 -0.207 0.000 1.211 158 P CA 0.327 63.364 63.100 -0.106 0.000 0.810 158 P CB -0.291 31.395 31.700 -0.024 0.000 0.815 159 N N 4.309 122.905 118.700 -0.173 0.000 2.441 159 N HA 0.122 4.862 4.740 0.000 0.000 0.251 159 N C -2.199 173.150 175.510 -0.269 0.000 1.242 159 N CA -0.760 52.168 53.050 -0.204 0.000 0.898 159 N CB -0.007 38.415 38.487 -0.109 0.000 1.100 159 N HN 0.299 nan 8.380 nan 0.000 0.443 160 P HA 0.260 nan 4.420 nan 0.000 0.282 160 P C -0.413 176.736 177.300 -0.252 0.000 1.249 160 P CA -0.326 62.461 63.100 -0.521 0.000 0.806 160 P CB 1.564 32.709 31.700 -0.926 0.000 0.984 161 K N 0.096 120.362 120.400 -0.224 0.000 2.380 161 K HA 0.172 4.492 4.320 0.000 0.000 0.200 161 K C 0.401 177.029 176.600 0.047 0.000 1.201 161 K CA 0.511 56.800 56.287 0.003 0.000 0.916 161 K CB 0.541 33.029 32.500 -0.021 0.000 1.187 161 K HN 0.481 nan 8.250 nan 0.000 0.498 162 E N -0.516 119.612 120.200 -0.120 0.000 2.259 162 E HA 0.104 4.454 4.350 0.000 0.000 0.257 162 E C -0.171 176.459 176.600 0.049 0.000 0.998 162 E CA -0.698 55.658 56.400 -0.072 0.000 0.866 162 E CB 0.578 30.111 29.700 -0.279 0.000 1.220 162 E HN 0.254 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.419 121.300 0.502 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.144 176.262 176.519 -0.189 0.000 1.316 163 W CA 0.517 57.898 57.345 0.059 0.000 1.537 163 W CB 0.160 29.748 29.460 0.213 0.000 1.131 163 W HN 0.395 nan 8.180 nan 0.000 0.695 164 D N 1.040 120.867 120.400 -0.954 0.000 2.760 164 D HA 0.081 4.721 4.640 0.000 0.000 0.314 164 D C -0.599 175.549 176.300 -0.254 0.000 1.464 164 D CA -0.328 53.159 54.000 -0.855 0.000 0.797 164 D CB -0.134 39.778 40.800 -1.480 0.000 1.149 164 D HN -0.266 nan 8.370 nan 0.000 0.455 165 D N -0.631 119.739 120.400 -0.051 0.000 2.341 165 D HA -0.158 4.482 4.640 0.000 0.000 0.233 165 D C 1.399 177.616 176.300 -0.138 0.000 1.270 165 D CA 0.392 54.313 54.000 -0.132 0.000 0.883 165 D CB 0.399 40.963 40.800 -0.395 0.000 1.207 165 D HN 0.298 nan 8.370 nan 0.000 0.471 166 Y N -1.477 118.785 120.300 -0.064 0.000 2.352 166 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 166 Y C 2.144 177.989 175.900 -0.093 0.000 1.136 166 Y CA 1.297 59.362 58.100 -0.058 0.000 1.227 166 Y CB -1.663 36.760 38.460 -0.063 0.000 0.991 166 Y HN 0.362 nan 8.280 nan 0.000 0.545 167 T N -2.667 111.264 114.554 -1.038 0.000 2.685 167 T HA -0.333 4.017 4.350 0.000 0.000 0.268 167 T C 1.264 175.645 174.700 -0.532 0.000 1.034 167 T CA 1.798 63.408 62.100 -0.816 0.000 1.149 167 T CB -1.266 66.989 68.868 -1.022 0.000 0.860 167 T HN 0.631 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.412 121.300 -0.271 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.159 176.519 -0.050 0.000 1.276 168 W CA -0.002 57.250 57.345 -0.155 0.000 1.342 168 W CB -0.417 28.947 29.460 -0.162 0.000 1.135 168 W HN 0.377 nan 8.180 nan 0.000 0.654 169 Q N 0.450 120.307 119.800 0.096 0.000 2.124 169 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 169 Q C 1.626 177.683 176.000 0.096 0.000 0.977 169 Q CA 1.626 57.492 55.803 0.105 0.000 0.850 169 Q CB -0.531 28.254 28.738 0.079 0.000 0.901 169 Q HN 0.174 nan 8.270 nan 0.000 0.429 170 S N -0.778 114.938 115.700 0.026 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.229 174.600 0.031 0.000 0.949 170 S CA 0.266 58.466 58.200 -0.001 0.000 1.264 170 S CB -1.155 62.055 63.200 0.017 0.000 0.918 170 S HN 0.503 nan 8.310 nan 0.000 0.517 171 A N 1.094 123.928 122.820 0.022 0.000 2.067 171 A HA 0.334 4.654 4.320 0.000 0.000 0.217 171 A C 2.203 179.797 177.584 0.016 0.000 1.156 171 A CA 1.287 53.341 52.037 0.028 0.000 0.683 171 A CB -0.272 18.743 19.000 0.025 0.000 0.808 171 A HN 1.034 nan 8.150 nan 0.000 0.455 172 S N -1.004 114.695 115.700 -0.001 0.000 2.666 172 S HA 0.210 4.681 4.470 0.000 0.000 0.239 172 S C -0.088 174.505 174.600 -0.012 0.000 1.031 172 S CA -0.417 57.779 58.200 -0.006 0.000 1.015 172 S CB -0.071 63.119 63.200 -0.017 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.768 121.455 118.700 -0.022 0.000 2.392 173 N HA 0.417 5.157 4.740 0.000 0.000 0.283 173 N C -2.977 172.530 175.510 -0.004 0.000 1.003 173 N CA -1.713 51.315 53.050 -0.035 0.000 0.892 173 N CB 1.481 39.907 38.487 -0.101 0.000 1.193 173 N HN -0.007 nan 8.380 nan 0.000 0.487 174 P HA 0.081 nan 4.420 nan 0.000 0.267 174 P C -0.957 176.316 177.300 -0.045 0.000 1.209 174 P CA -0.084 63.015 63.100 -0.001 0.000 0.763 174 P CB 0.554 32.251 31.700 -0.005 0.000 0.816 175 S N 2.191 117.865 115.700 -0.043 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.736 173.791 174.600 -0.121 0.000 1.111 175 S CA -0.753 57.373 58.200 -0.122 0.000 0.887 175 S CB 1.419 64.549 63.200 -0.117 0.000 1.095 175 S HN 0.167 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.330 119.914 -0.170 0.000 2.555 176 V HA 0.668 4.788 4.120 0.000 0.000 0.302 176 V C -1.241 174.865 176.094 0.019 0.000 1.038 176 V CA -0.800 61.504 62.300 0.007 0.000 0.887 176 V CB 0.680 32.538 31.823 0.059 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 -0.171 175.822 175.800 0.322 0.000 1.124 177 F CA -0.667 57.465 58.000 0.220 0.000 1.008 177 F CB 1.410 40.480 39.000 0.117 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.086 119.950 0.233 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.723 175.800 0.149 0.000 1.106 178 F CA -1.820 56.287 58.000 0.178 0.000 0.970 178 F CB 1.192 40.290 39.000 0.164 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.910 120.400 0.150 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.738 176.600 0.004 0.000 0.983 179 K CA -1.035 55.261 56.287 0.014 0.000 0.893 179 K CB 2.293 34.845 32.500 0.086 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.054 121.925 119.914 -0.071 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 -0.011 0.000 1.199 180 V CB 0.273 32.076 31.823 -0.034 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 0.107 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 0.025 174.996 174.900 0.119 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 -0.008 120.502 120.400 0.184 0.000 2.506 182 D HA 0.683 5.323 4.640 0.000 0.000 0.272 182 D C 0.136 176.596 176.300 0.267 0.000 1.214 182 D CA 0.361 54.485 54.000 0.206 0.000 1.067 182 D CB 1.061 42.004 40.800 0.238 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.767 113.877 114.554 0.150 0.000 2.893 183 T HA 0.526 4.876 4.350 0.000 0.000 0.291 183 T C -0.897 173.677 174.700 -0.210 0.000 1.028 183 T CA -0.558 61.520 62.100 -0.037 0.000 0.995 183 T CB 0.977 69.828 68.868 -0.028 0.000 1.051 183 T HN 0.291 nan 8.240 nan 0.000 0.470 184 S N 2.784 118.191 115.700 -0.488 0.000 2.536 184 S HA 0.856 5.326 4.470 0.000 0.000 0.298 184 S C -0.944 173.596 174.600 -0.099 0.000 1.083 184 S CA -0.841 57.131 58.200 -0.380 0.000 0.995 184 S CB 1.587 64.236 63.200 -0.920 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.100 122.645 120.500 0.075 0.000 2.548 185 R HA 0.695 5.035 4.340 0.000 0.000 0.280 185 R C -1.521 174.886 176.300 0.178 0.000 1.061 185 R CA -0.556 55.548 56.100 0.006 0.000 0.915 185 R CB 0.758 31.039 30.300 -0.032 0.000 1.210 185 R HN 0.791 nan 8.270 nan 0.000 0.442 186 F N 0.191 120.178 119.950 0.062 0.000 2.985 186 F HA 0.776 5.303 4.527 0.000 0.000 0.322 186 F C -1.243 174.610 175.800 0.089 0.000 1.187 186 F CA -0.783 57.260 58.000 0.072 0.000 0.910 186 F CB 1.282 40.332 39.000 0.083 0.000 1.411 186 F HN 0.511 nan 8.300 nan 0.000 0.492 187 S N 0.841 116.728 115.700 0.312 0.000 2.540 187 S HA 0.780 5.250 4.470 0.000 0.000 0.275 187 S C -1.717 173.030 174.600 0.246 0.000 1.123 187 S CA -0.180 58.087 58.200 0.112 0.000 0.907 187 S CB 1.576 64.790 63.200 0.023 0.000 1.081 187 S HN 2.073 nan 8.310 nan 0.000 0.476 188 V N 2.098 122.140 119.914 0.214 0.000 2.604 188 V HA 0.831 4.951 4.120 0.000 0.000 0.305 188 V C -2.747 173.458 176.094 0.184 0.000 1.043 188 V CA -2.297 60.139 62.300 0.228 0.000 0.888 188 V CB 1.666 33.648 31.823 0.265 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 -0.940 176.478 177.300 0.196 0.000 1.244 189 P CA 0.030 63.232 63.100 0.170 0.000 0.793 189 P CB 0.197 31.969 31.700 0.120 0.000 0.984 190 Y N 1.623 121.964 120.300 0.068 0.000 2.697 190 Y HA 0.146 4.697 4.550 0.000 0.000 0.349 190 Y C 0.980 176.861 175.900 -0.033 0.000 1.120 190 Y CA -0.302 57.782 58.100 -0.025 0.000 1.468 190 Y CB -0.340 37.998 38.460 -0.203 0.000 1.182 190 Y HN 0.119 nan 8.280 nan 0.000 0.525 191 V N 3.995 123.735 119.914 -0.290 0.000 3.620 191 V HA 0.380 4.500 4.120 0.000 0.000 0.286 191 V C 1.072 176.893 176.094 -0.456 0.000 1.288 191 V CA 0.178 62.298 62.300 -0.299 0.000 1.178 191 V CB -1.221 30.575 31.823 -0.045 0.000 0.986 191 V HN 0.920 nan 8.190 nan 0.000 0.431 192 G N -0.025 108.156 108.800 -1.031 0.000 2.554 192 G HA2 0.319 4.279 3.960 0.000 0.000 0.238 192 G HA3 0.319 4.279 3.960 0.000 0.000 0.238 192 G C 0.538 175.189 174.900 -0.415 0.000 1.259 192 G CA -0.258 44.503 45.100 -0.565 0.000 0.843 192 G HN 0.382 nan 8.290 nan 0.000 0.582 193 L N 1.015 122.130 121.223 -0.179 0.000 2.179 193 L HA 0.129 4.469 4.340 0.000 0.000 0.208 193 L C 2.222 179.039 176.870 -0.088 0.000 1.096 193 L CA 0.994 55.752 54.840 -0.136 0.000 0.779 193 L CB -0.521 41.467 42.059 -0.118 0.000 0.922 193 L HN 0.618 nan 8.230 nan 0.000 0.443 194 A N -0.788 122.005 122.820 -0.045 0.000 2.829 194 A HA 0.315 4.635 4.320 0.000 0.000 0.248 194 A C 1.511 179.109 177.584 0.025 0.000 1.654 194 A CA 0.107 52.125 52.037 -0.032 0.000 0.860 194 A CB 0.192 19.159 19.000 -0.056 0.000 1.696 194 A HN 0.014 nan 8.150 nan 0.000 0.576 195 S N -1.062 114.596 115.700 -0.069 0.000 2.478 195 S HA 0.466 4.936 4.470 0.000 0.000 0.222 195 S C 0.596 175.069 174.600 -0.211 0.000 1.008 195 S CA 0.625 58.752 58.200 -0.122 0.000 0.928 195 S CB -0.089 62.974 63.200 -0.228 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.133 122.857 122.820 -0.161 0.000 2.593 196 A HA 0.719 5.039 4.320 0.000 0.000 0.290 196 A C -1.824 175.842 177.584 0.136 0.000 1.126 196 A CA -0.617 51.338 52.037 -0.137 0.000 0.695 196 A CB 0.595 19.530 19.000 -0.109 0.000 1.290 196 A HN 0.126 nan 8.150 nan 0.000 0.414 197 Y N 1.463 121.851 120.300 0.146 0.000 2.304 197 Y HA 0.244 4.794 4.550 0.000 0.000 0.328 197 Y C 0.868 176.880 175.900 0.188 0.000 1.123 197 Y CA -0.918 57.258 58.100 0.127 0.000 1.218 197 Y CB 0.799 39.287 38.460 0.046 0.000 1.207 197 Y HN 0.602 nan 8.280 nan 0.000 0.495 198 N N 2.341 121.213 118.700 0.288 0.000 2.430 198 N HA 0.038 4.779 4.740 0.000 0.000 0.265 198 N C 0.092 175.685 175.510 0.138 0.000 1.100 198 N CA -0.165 53.072 53.050 0.312 0.000 0.961 198 N CB 0.945 39.587 38.487 0.259 0.000 1.075 198 N HN 0.689 nan 8.380 nan 0.000 0.478 199 C N 2.805 122.177 119.300 0.120 0.000 2.448 199 C HA 0.107 4.567 4.460 0.000 0.000 0.280 199 C C 0.327 174.966 174.990 -0.585 0.000 1.398 199 C CA 0.599 59.529 59.018 -0.147 0.000 1.774 199 C CB -1.117 26.617 27.740 -0.010 0.000 1.888 199 C HN 0.581 nan 8.230 nan 0.000 0.519 200 F N -2.172 117.810 119.950 0.053 0.000 2.626 200 F HA 0.499 5.026 4.527 0.000 0.000 0.311 200 F C -0.673 175.201 175.800 0.122 0.000 1.088 200 F CA -1.014 57.012 58.000 0.043 0.000 0.949 200 F CB 1.329 40.328 39.000 -0.002 0.000 1.322 200 F HN -0.117 nan 8.300 nan 0.000 0.461 201 Y N 1.891 122.243 120.300 0.086 0.000 2.287 201 Y HA 0.311 4.861 4.550 0.000 0.000 0.325 201 Y C -1.252 174.575 175.900 -0.120 0.000 1.139 201 Y CA -1.743 56.356 58.100 -0.001 0.000 1.167 201 Y CB 1.170 39.603 38.460 -0.045 0.000 1.158 201 Y HN 0.607 nan 8.280 nan 0.000 0.434 202 D N 3.963 124.098 120.400 -0.443 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 175.996 176.300 -0.597 0.000 1.161 202 D CA 0.477 54.251 54.000 -0.377 0.000 1.003 202 D CB -0.133 40.629 40.800 -0.064 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.494 108.563 108.800 -1.218 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 -1.687 172.774 174.900 -0.732 0.000 1.341 203 G CA -0.768 43.766 45.100 -0.943 0.000 0.784 203 G HN 0.177 nan 8.290 nan 0.000 0.497 204 Y N -1.023 119.393 120.300 0.193 0.000 2.662 204 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 204 Y C 1.577 177.690 175.900 0.355 0.000 1.066 204 Y CA -0.130 58.149 58.100 0.299 0.000 1.116 204 Y CB 2.273 40.852 38.460 0.199 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.827 115.166 115.700 0.489 0.000 2.501 205 S HA 0.084 4.554 4.470 0.000 0.000 0.220 205 S C -0.038 174.810 174.600 0.413 0.000 0.997 205 S CA 0.854 59.269 58.200 0.359 0.000 0.919 205 S CB -0.475 62.882 63.200 0.261 0.000 0.778 205 S HN 0.841 nan 8.310 nan 0.000 0.523 206 H N -0.779 118.420 119.070 0.214 0.000 2.917 206 H HA 0.352 4.908 4.556 0.000 0.000 0.299 206 H C -2.215 173.184 175.328 0.118 0.000 1.418 206 H CA -1.113 55.020 56.048 0.141 0.000 1.138 206 H CB -0.365 29.451 29.762 0.090 0.000 1.830 206 H HN -0.005 nan 8.280 nan 0.000 0.514 207 D N 1.258 121.627 120.400 -0.052 0.000 2.845 207 D HA 0.123 4.763 4.640 0.000 0.000 0.235 207 D C -0.544 175.550 176.300 -0.343 0.000 1.158 207 D CA 0.230 54.128 54.000 -0.170 0.000 0.990 207 D CB 0.337 41.099 40.800 -0.063 0.000 1.094 207 D HN 0.376 nan 8.370 nan 0.000 0.486 208 D N -0.422 119.604 120.400 -0.623 0.000 2.340 208 D HA 0.365 5.005 4.640 0.000 0.000 0.251 208 D C 0.920 177.028 176.300 -0.320 0.000 1.080 208 D CA -0.672 53.045 54.000 -0.472 0.000 0.971 208 D CB 1.447 41.913 40.800 -0.558 0.000 1.137 208 D HN 0.078 nan 8.370 nan 0.000 0.475 209 A N 1.215 123.911 122.820 -0.207 0.000 2.178 209 A HA 0.048 4.368 4.320 0.000 0.000 0.211 209 A C 1.075 178.568 177.584 -0.152 0.000 1.157 209 A CA 0.667 52.594 52.037 -0.183 0.000 0.780 209 A CB 0.059 18.988 19.000 -0.118 0.000 0.828 209 A HN 0.503 nan 8.150 nan 0.000 0.476 210 E N -0.545 119.591 120.200 -0.107 0.000 2.714 210 E HA 0.084 4.434 4.350 0.000 0.000 0.219 210 E C -0.037 176.572 176.600 0.014 0.000 0.979 210 E CA 0.034 56.411 56.400 -0.038 0.000 1.092 210 E CB 0.249 29.946 29.700 -0.006 0.000 1.049 210 E HN 0.320 nan 8.360 nan 0.000 0.487 211 T N 1.127 115.681 114.554 -0.001 0.000 2.913 211 T HA 0.083 4.433 4.350 0.000 0.000 0.297 211 T C 0.481 175.348 174.700 0.278 0.000 1.029 211 T CA -0.356 61.837 62.100 0.155 0.000 1.104 211 T CB 0.741 69.737 68.868 0.213 0.000 0.964 211 T HN -0.119 nan 8.240 nan 0.000 0.532 212 Q N 1.994 121.961 119.800 0.277 0.000 2.394 212 Q HA 0.024 4.364 4.340 0.000 0.000 0.303 212 Q C -0.974 175.301 176.000 0.459 0.000 1.117 212 Q CA 0.620 56.605 55.803 0.303 0.000 0.966 212 Q CB 0.278 29.136 28.738 0.200 0.000 1.275 212 Q HN 0.741 nan 8.270 nan 0.000 0.429 213 Y N -0.104 120.323 120.300 0.211 0.000 2.350 213 Y HA 0.531 5.082 4.550 0.000 0.000 0.338 213 Y C 0.190 176.077 175.900 -0.021 0.000 0.961 213 Y CA 0.616 58.700 58.100 -0.027 0.000 1.100 213 Y CB 1.100 39.594 38.460 0.056 0.000 1.179 213 Y HN 0.766 nan 8.280 nan 0.000 0.454 214 G N 4.880 113.351 108.800 -0.549 0.000 2.288 214 G HA2 -0.093 3.867 3.960 0.000 0.000 0.227 214 G HA3 -0.093 3.867 3.960 0.000 0.000 0.227 214 G C -0.437 174.458 174.900 -0.008 0.000 1.339 214 G CA -0.187 44.683 45.100 -0.384 0.000 1.057 214 G HN 1.102 nan 8.290 nan 0.000 0.470 215 I N 0.019 120.585 120.570 -0.007 0.000 3.445 215 I HA 0.113 4.283 4.170 0.000 0.000 0.288 215 I C 2.470 178.568 176.117 -0.032 0.000 1.198 215 I CA 1.953 63.254 61.300 0.002 0.000 1.417 215 I CB -0.471 37.504 38.000 -0.042 0.000 1.205 215 I HN 0.660 nan 8.210 nan 0.000 0.448 216 T N 1.347 115.889 114.554 -0.020 0.000 2.774 216 T HA -0.283 4.067 4.350 0.000 0.000 0.264 216 T C 1.927 176.640 174.700 0.021 0.000 1.037 216 T CA 2.028 64.126 62.100 -0.004 0.000 1.152 216 T CB -1.680 67.197 68.868 0.015 0.000 0.842 216 T HN 0.476 nan 8.240 nan 0.000 0.483 217 V N -0.298 119.636 119.914 0.033 0.000 2.548 217 V HA 0.086 4.206 4.120 0.000 0.000 0.249 217 V C 2.158 178.246 176.094 -0.011 0.000 1.055 217 V CA 1.201 63.535 62.300 0.056 0.000 1.065 217 V CB -0.491 31.397 31.823 0.109 0.000 0.681 217 V HN 0.365 nan 8.190 nan 0.000 0.462 218 L N 0.761 121.920 121.223 -0.107 0.000 2.162 218 L HA 0.275 4.615 4.340 0.000 0.000 0.205 218 L C 2.122 178.906 176.870 -0.145 0.000 1.086 218 L CA 2.082 56.796 54.840 -0.210 0.000 0.778 218 L CB -0.302 41.539 42.059 -0.363 0.000 0.928 218 L HN 0.454 nan 8.230 nan 0.000 0.446 219 S N -0.758 114.885 115.700 -0.096 0.000 2.945 219 S HA 0.055 4.525 4.470 0.000 0.000 0.227 219 S C -0.094 174.480 174.600 -0.043 0.000 1.353 219 S CA -0.588 57.556 58.200 -0.094 0.000 1.236 219 S CB -1.184 61.951 63.200 -0.108 0.000 1.069 219 S HN 0.512 nan 8.310 nan 0.000 0.509 220 H N 0.859 119.875 119.070 -0.091 0.000 2.788 220 H HA 0.480 5.036 4.556 0.000 0.000 0.254 220 H C 0.207 175.484 175.328 -0.084 0.000 1.541 220 H CA -0.552 55.442 56.048 -0.089 0.000 1.295 220 H CB -0.051 29.668 29.762 -0.072 0.000 1.592 220 H HN 0.346 nan 8.280 nan 0.000 0.545 221 M N 3.127 122.734 119.600 0.012 0.000 2.505 221 M HA 0.236 4.716 4.480 0.000 0.000 0.230 221 M C 0.770 177.108 176.300 0.064 0.000 1.153 221 M CA 0.885 56.183 55.300 -0.003 0.000 0.997 221 M CB 0.061 32.622 32.600 -0.065 0.000 1.606 221 M HN 1.010 nan 8.290 nan 0.000 0.481 222 G N 0.307 109.144 108.800 0.062 0.000 2.855 222 G HA2 -0.204 3.757 3.960 0.000 0.000 0.352 222 G HA3 -0.204 3.757 3.960 0.000 0.000 0.352 222 G C -0.382 174.462 174.900 -0.093 0.000 1.415 222 G CA -0.273 44.813 45.100 -0.023 0.000 0.871 222 G HN 0.593 nan 8.290 nan 0.000 0.543 223 S N -0.833 114.789 115.700 -0.130 0.000 2.621 223 S HA 0.801 5.271 4.470 0.000 0.000 0.302 223 S C -0.025 174.528 174.600 -0.077 0.000 1.093 223 S CA 0.090 58.196 58.200 -0.158 0.000 1.017 223 S CB 2.108 65.243 63.200 -0.109 0.000 1.077 223 S HN 1.407 nan 8.310 nan 0.000 0.517 224 M N 2.111 121.675 119.600 -0.061 0.000 2.404 224 M HA 0.711 5.191 4.480 0.000 0.000 0.338 224 M C -0.988 175.226 176.300 -0.142 0.000 1.150 224 M CA -0.525 54.745 55.300 -0.051 0.000 1.016 224 M CB 1.581 34.197 32.600 0.028 0.000 1.672 224 M HN 0.983 nan 8.290 nan 0.000 0.448 225 A N 4.503 127.171 122.820 -0.253 0.000 2.356 225 A HA 0.805 5.125 4.320 0.000 0.000 0.310 225 A C -1.778 175.779 177.584 -0.045 0.000 1.075 225 A CA -0.533 51.471 52.037 -0.055 0.000 0.746 225 A CB 0.731 19.754 19.000 0.038 0.000 1.221 225 A HN 0.795 nan 8.150 nan 0.000 0.443 226 F N 1.203 121.440 119.950 0.478 0.000 2.507 226 F HA 0.861 5.388 4.527 0.000 0.000 0.327 226 F C 0.675 176.644 175.800 0.281 0.000 1.068 226 F CA -0.481 57.729 58.000 0.351 0.000 0.965 226 F CB 2.124 41.274 39.000 0.250 0.000 1.192 226 F HN 0.836 nan 8.300 nan 0.000 0.476 227 R N 1.094 121.726 120.500 0.221 0.000 2.716 227 R HA 0.695 5.035 4.340 0.000 0.000 0.271 227 R C -2.201 174.082 176.300 -0.028 0.000 1.028 227 R CA -0.861 55.247 56.100 0.012 0.000 0.883 227 R CB 1.316 31.302 30.300 -0.523 0.000 1.250 227 R HN 0.659 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.809 120.570 -0.026 0.000 2.428 228 I HA 0.176 4.346 4.170 0.000 0.000 0.296 228 I C 0.911 177.050 176.117 0.037 0.000 0.985 228 I CA -0.824 60.450 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 4.160 124.114 119.914 0.068 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.899 176.094 0.196 0.000 1.075 229 V CA 0.658 63.067 62.300 0.181 0.000 1.096 229 V CB -0.812 31.122 31.823 0.186 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 0.059 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.281 175.761 175.510 -0.051 0.000 1.242 230 N CA 0.152 53.210 53.050 0.013 0.000 0.898 230 N CB 0.309 38.777 38.487 -0.032 0.000 1.100 230 N HN 0.332 nan 8.380 nan 0.000 0.443 231 E N 0.543 120.734 120.200 -0.015 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.374 176.600 -0.178 0.000 1.257 231 E CA -0.230 56.125 56.400 -0.076 0.000 0.960 231 E CB 0.155 29.828 29.700 -0.045 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.688 119.070 -0.180 0.000 2.525 232 H HA 0.288 4.844 4.556 0.000 0.000 0.339 232 H C -0.396 174.827 175.328 -0.176 0.000 1.109 232 H CA -0.592 55.331 56.048 -0.208 0.000 1.352 232 H CB 0.704 30.335 29.762 -0.219 0.000 1.461 232 H HN 0.106 nan 8.280 nan 0.000 0.533 233 D N 1.573 121.837 120.400 -0.225 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.300 176.300 -0.215 0.000 1.214 233 D CA -0.534 53.280 54.000 -0.310 0.000 1.067 233 D CB 0.856 41.339 40.800 -0.529 0.000 1.117 233 D HN 0.901 nan 8.370 nan 0.000 0.578 234 E N -0.257 119.771 120.200 -0.287 0.000 2.106 234 E HA -0.126 4.224 4.350 0.000 0.000 0.192 234 E C 0.607 177.106 176.600 -0.168 0.000 0.984 234 E CA 0.756 57.066 56.400 -0.149 0.000 0.806 234 E CB 0.128 29.764 29.700 -0.107 0.000 0.750 234 E HN 0.495 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.610 119.070 -0.100 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.952 175.328 -0.072 0.000 1.457 235 H CA -0.676 55.322 56.048 -0.084 0.000 1.459 235 H CB 0.518 30.226 29.762 -0.091 0.000 1.728 235 H HN -0.148 nan 8.280 nan 0.000 0.691 236 K N 0.005 120.485 120.400 0.134 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.502 176.600 0.128 0.000 0.955 236 K CA -0.570 55.739 56.287 0.037 0.000 0.855 236 K CB 1.490 33.986 32.500 -0.006 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.820 114.554 0.049 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.460 174.700 -0.013 0.000 1.000 237 T CA -0.686 61.446 62.100 0.053 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 -0.332 176.514 176.870 -0.041 0.000 1.046 238 L CA -0.314 54.503 54.840 -0.038 0.000 0.805 238 L CB 1.413 43.448 42.059 -0.040 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 4.607 4.120 0.000 0.000 0.295 239 V C -0.196 175.851 176.094 -0.080 0.000 1.025 239 V CA -0.923 61.343 62.300 -0.057 0.000 0.859 239 V CB 1.891 33.680 31.823 -0.058 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.221 125.572 120.400 -0.082 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.306 176.600 -0.141 0.000 0.947 240 K CA -0.471 55.743 56.287 -0.121 0.000 0.819 240 K CB 1.340 33.779 32.500 -0.102 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.519 124.941 120.570 -0.247 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.878 176.117 -0.321 0.000 0.991 241 I CA -0.742 60.376 61.300 -0.304 0.000 1.227 241 I CB 1.470 39.085 38.000 -0.642 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.186 125.577 120.500 -0.180 0.000 2.360 242 R HA 0.546 4.886 4.340 0.000 0.000 0.318 242 R C -1.222 174.949 176.300 -0.216 0.000 0.950 242 R CA -0.676 55.275 56.100 -0.249 0.000 0.837 242 R CB 2.106 32.329 30.300 -0.128 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.954 124.675 119.914 -0.322 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.263 176.094 -0.258 0.000 1.036 243 V CA -0.535 61.693 62.300 -0.120 0.000 0.889 243 V CB 0.624 32.397 31.823 -0.084 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.831 120.300 0.111 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.278 175.900 0.139 0.000 1.067 244 Y CA -0.541 57.609 58.100 0.084 0.000 1.114 244 Y CB 1.324 39.785 38.460 0.001 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.912 119.070 0.079 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.762 175.328 -0.178 0.000 1.074 245 H CA -0.975 54.994 56.048 -0.132 0.000 1.203 245 H CB 1.561 31.258 29.762 -0.108 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.571 120.500 -0.770 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.696 176.300 -0.803 0.000 0.955 246 R CA -0.726 55.035 56.100 -0.566 0.000 0.853 246 R CB 1.197 31.279 30.300 -0.363 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.211 122.820 -0.622 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 51.358 52.037 -0.604 0.000 0.790 247 A CB 0.315 18.780 19.000 -0.892 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.664 120.400 -0.326 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.433 176.600 -0.435 0.000 0.933 248 K CA -0.913 55.094 56.287 -0.466 0.000 0.798 248 K CB 1.129 33.244 32.500 -0.642 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.099 119.070 0.011 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.626 175.328 0.039 0.000 1.301 249 H CA -0.122 55.937 56.048 0.019 0.000 1.190 249 H CB -1.655 28.126 29.762 0.031 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.771 119.914 0.097 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 33.526 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 -0.137 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.136 176.600 -0.723 0.000 0.890 251 E CA -0.492 55.609 56.400 -0.498 0.000 0.770 251 E CB 1.895 31.308 29.700 -0.478 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.793 122.820 -0.910 0.000 2.371 252 A HA 0.695 5.016 4.320 0.000 0.000 0.311 252 A C -1.512 175.723 177.584 -0.581 0.000 1.068 252 A CA -0.648 50.978 52.037 -0.684 0.000 0.744 252 A CB 1.050 19.332 19.000 -1.196 0.000 1.239 252 A HN 0.566 nan 8.150 nan 0.000 0.435 253 W N 1.774 123.136 121.300 0.104 0.000 2.781 253 W HA 0.486 5.146 4.660 0.000 0.000 0.345 253 W C -0.292 176.377 176.519 0.250 0.000 1.085 253 W CA -0.786 56.670 57.345 0.185 0.000 1.198 253 W CB 1.143 30.757 29.460 0.257 0.000 1.423 253 W HN 0.588 nan 8.180 nan 0.000 0.532 254 I N 1.657 122.483 120.570 0.426 0.000 7.874 254 I HA -0.216 3.954 4.170 0.000 0.000 0.126 254 I C -2.196 174.068 176.117 0.244 0.000 1.833 254 I CA -0.291 61.178 61.300 0.283 0.000 2.070 254 I CB -1.857 36.274 38.000 0.219 0.000 3.702 254 I HN -0.039 nan 8.210 nan 0.000 0.179 255 P HA 0.292 nan 4.420 nan 0.000 0.269 255 P C -0.158 177.148 177.300 0.010 0.000 1.215 255 P CA 0.191 63.362 63.100 0.119 0.000 0.780 255 P CB 0.833 32.591 31.700 0.096 0.000 0.898 256 R N 0.773 121.231 120.500 -0.070 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 54.699 56.100 -0.102 0.000 0.978 256 R CB 0.707 30.905 30.300 -0.170 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 -1.891 175.650 177.584 -0.072 0.000 1.069 257 A CA -0.892 51.097 52.037 -0.080 0.000 0.763 257 A CB -0.655 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 -0.124 177.160 177.300 -0.028 0.000 1.230 258 P CA -0.473 62.609 63.100 -0.029 0.000 0.788 258 P CB 0.396 32.082 31.700 -0.023 0.000 0.949 259 R N 0.933 121.431 120.500 -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 -0.111 0.000 1.047 259 R CA 0.184 56.248 56.100 -0.061 0.000 1.018 259 R CB 0.132 30.360 30.300 -0.120 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.638 122.820 -0.149 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.045 177.584 -0.182 0.000 1.292 260 A CA 0.101 52.051 52.037 -0.145 0.000 0.700 260 A CB 0.080 18.994 19.000 -0.142 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.896 121.223 -0.248 0.000 2.454 261 L HA 0.328 4.668 4.340 0.000 0.000 0.256 261 L C -2.164 174.563 176.870 -0.239 0.000 1.136 261 L CA -2.219 52.486 54.840 -0.226 0.000 0.804 261 L CB 0.143 42.012 42.059 -0.317 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 62.949 63.100 -0.107 0.000 0.791 262 P CB 0.390 32.094 31.700 0.008 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 0.080 0.000 1.199 263 Y CA 0.323 58.476 58.100 0.088 0.000 1.206 263 Y CB 1.190 39.691 38.460 0.068 0.000 1.229 263 Y HN 0.415 nan 8.280 nan 0.000 0.480 264 T N -3.702 111.012 114.554 0.267 0.000 3.010 264 T HA 0.266 4.616 4.350 0.000 0.000 0.252 264 T C 0.266 175.046 174.700 0.134 0.000 0.963 264 T CA 0.209 62.407 62.100 0.163 0.000 0.952 264 T CB 0.181 69.122 68.868 0.121 0.000 1.182 264 T HN 0.398 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.482 115.700 0.142 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.528 174.600 0.057 0.000 1.121 265 S CA -0.872 57.382 58.200 0.090 0.000 0.887 265 S CB 1.243 64.497 63.200 0.090 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.067 120.570 0.026 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.588 176.117 -0.008 0.000 1.134 266 I CA 1.592 62.885 61.300 -0.013 0.000 1.410 266 I CB 0.494 38.492 38.000 -0.002 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.844 108.800 -0.037 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 0.182 175.080 174.900 -0.004 0.000 0.979 267 G CA -0.202 44.873 45.100 -0.042 0.000 0.641 267 G HN 0.578 nan 8.290 nan 0.000 0.530 268 R N -0.229 120.302 120.500 0.053 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.406 176.300 0.171 0.000 0.996 268 R CA -0.129 56.029 56.100 0.098 0.000 0.961 268 R CB 0.333 30.698 30.300 0.109 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.151 114.554 0.211 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 62.007 62.100 0.280 0.000 1.074 269 T CB -0.312 68.734 68.868 0.297 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.122 121.944 118.700 0.203 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 0.199 0.000 1.248 270 N CA 0.240 53.368 53.050 0.130 0.000 0.845 270 N CB -0.004 38.522 38.487 0.065 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 0.026 0.000 1.105 271 Y CB 0.083 38.539 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 0.022 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 0.050 0.000 1.010 273 K CA -0.454 55.847 56.287 0.023 0.000 0.940 273 K CB -0.167 32.332 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 -0.687 174.857 175.510 0.057 0.000 1.151 274 N CA 0.506 53.585 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 0.077 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 0.039 0.000 0.991 275 T CA -0.552 61.590 62.100 0.070 0.000 0.950 275 T CB 1.094 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 0.896 121.107 120.200 0.020 0.000 2.249 276 E HA 0.432 4.782 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 1.131 30.834 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 0.191 177.477 177.300 -0.024 0.000 1.182 277 P CA 0.160 63.250 63.100 -0.016 0.000 0.761 277 P CB 0.581 32.274 31.700 -0.011 0.000 0.795 278 V N 4.030 123.921 119.914 -0.038 0.000 3.354 278 V HA 0.145 4.265 4.120 0.000 0.000 0.258 278 V C 0.627 176.700 176.094 -0.035 0.000 1.159 278 V CA 0.426 62.700 62.300 -0.043 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 -0.031 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 -0.025 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 32.926 32.500 -0.006 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 56.437 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 -0.423 176.170 176.600 -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 -0.002 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 -0.037 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 1.842 178.101 176.300 -0.068 0.000 1.297 285 D CA -0.050 53.914 54.000 -0.059 0.000 0.906 285 D CB 0.865 41.610 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 1.637 177.688 176.117 -0.108 0.000 1.136 286 I CA 1.203 62.463 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 0.493 120.814 120.400 -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 -0.100 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 -0.263 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 0.000 120.297 120.300 -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