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 1r08_1_1 DATA FIRST_RESID 17 DATA SEQUENCE TVASISSGPK HTQKVPILTA NETGATMPVL PSDSIETRTT YMHFNGSETD DATA SEQUENCE VECFLGRAAC VHVTEIQNKD ATGIDNHREA KLFNDWKINL SSLVQLRKKL DATA SEQUENCE ELFTYVRFDS EYTILATASQ PDSANYSSNL VVQAMYVPPG APNPKEWDDY DATA SEQUENCE TWQSASNPSV FFKVGDTSRF SVPYVGLASA YNCFYDGYSH DDAETQYGIT DATA SEQUENCE VLNHMGSMAF RIVNEHDEHK TLVKIRVYHR AKHVEAWIPR APRALPYTSI DATA SEQUENCE GRTNYPKNTE PVIKKRKGDI KSY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.805 174.700 0.175 0.000 1.109 17 T CA 0.000 62.136 62.100 0.061 0.000 1.349 17 T CB 0.000 68.892 68.868 0.040 0.000 0.612 18 V N 1.610 121.618 119.914 0.157 0.000 2.546 18 V HA 0.877 4.997 4.120 0.000 0.000 0.284 18 V C 0.995 177.098 176.094 0.014 0.000 1.050 18 V CA 0.517 62.880 62.300 0.105 0.000 0.981 18 V CB 1.052 32.890 31.823 0.025 0.000 0.990 18 V HN 1.114 nan 8.190 nan 0.000 0.474 19 A N 4.240 127.037 122.820 -0.039 0.000 2.030 19 A HA 0.423 4.743 4.320 0.000 0.000 0.215 19 A C 1.226 178.777 177.584 -0.054 0.000 1.164 19 A CA 0.872 52.889 52.037 -0.033 0.000 0.697 19 A CB -0.325 18.657 19.000 -0.030 0.000 0.827 19 A HN 1.798 nan 8.150 nan 0.000 0.457 20 S N -0.567 115.076 115.700 -0.096 0.000 2.533 20 S HA 0.622 5.092 4.470 0.000 0.000 0.271 20 S C -0.419 174.115 174.600 -0.109 0.000 1.143 20 S CA -0.573 57.577 58.200 -0.083 0.000 0.891 20 S CB 0.968 64.121 63.200 -0.077 0.000 1.105 20 S HN 0.796 nan 8.310 nan 0.000 0.468 21 I N -0.034 120.493 120.570 -0.072 0.000 3.062 21 I HA 0.674 4.844 4.170 0.000 0.000 0.318 21 I C 0.134 176.215 176.117 -0.061 0.000 1.026 21 I CA -0.751 60.507 61.300 -0.069 0.000 1.096 21 I CB 1.540 39.518 38.000 -0.036 0.000 1.348 21 I HN 0.618 nan 8.210 nan 0.000 0.543 22 S N 1.538 117.207 115.700 -0.051 0.000 2.523 22 S HA 0.376 4.846 4.470 0.000 0.000 0.275 22 S C -0.279 174.305 174.600 -0.026 0.000 1.281 22 S CA -0.277 57.899 58.200 -0.040 0.000 1.050 22 S CB 0.141 63.322 63.200 -0.031 0.000 0.937 22 S HN 0.755 nan 8.310 nan 0.000 0.492 23 S N 3.060 118.747 115.700 -0.022 0.000 2.546 23 S HA 0.839 5.309 4.470 0.000 0.000 0.274 23 S C -0.058 174.536 174.600 -0.010 0.000 1.121 23 S CA -0.253 57.939 58.200 -0.013 0.000 0.887 23 S CB 1.451 64.643 63.200 -0.014 0.000 1.094 23 S HN 0.811 nan 8.310 nan 0.000 0.474 24 G N 1.714 110.512 108.800 -0.004 0.000 3.119 24 G HA2 0.758 4.719 3.960 0.000 0.000 0.206 24 G HA3 0.758 4.719 3.960 0.000 0.000 0.206 24 G C -3.053 171.849 174.900 0.002 0.000 1.313 24 G CA -1.671 43.428 45.100 -0.002 0.000 1.010 24 G HN 0.621 nan 8.290 nan 0.000 0.578 25 P HA 0.265 nan 4.420 nan 0.000 0.268 25 P C -0.722 176.591 177.300 0.022 0.000 1.208 25 P CA 0.163 63.270 63.100 0.012 0.000 0.777 25 P CB 0.648 32.359 31.700 0.018 0.000 0.875 26 K N 0.789 121.206 120.400 0.029 0.000 2.427 26 K HA 0.389 4.709 4.320 0.000 0.000 0.252 26 K C -1.229 175.425 176.600 0.090 0.000 0.931 26 K CA -0.582 55.732 56.287 0.046 0.000 0.793 26 K CB 1.171 33.685 32.500 0.023 0.000 1.211 26 K HN 0.583 nan 8.250 nan 0.000 0.426 27 H N 2.274 121.343 119.070 -0.003 0.000 2.562 27 H HA 0.253 4.809 4.556 0.000 0.000 0.230 27 H C -1.250 174.077 175.328 -0.002 0.000 1.415 27 H CA -0.426 55.620 56.048 -0.002 0.000 1.454 27 H CB 0.496 30.256 29.762 -0.002 0.000 1.716 27 H HN 0.634 nan 8.280 nan 0.000 0.538 28 T N -0.294 114.370 114.554 0.185 0.000 2.919 28 T HA 0.113 4.463 4.350 0.000 0.000 0.282 28 T C 0.746 175.504 174.700 0.097 0.000 1.020 28 T CA -0.907 61.259 62.100 0.110 0.000 0.994 28 T CB 2.213 71.115 68.868 0.056 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 55.921 56.287 0.018 0.000 0.980 30 K CB 1.140 33.650 32.500 0.016 0.000 1.280 30 K HN -0.085 nan 8.250 nan 0.000 0.451 31 V N 6.605 126.527 119.914 0.013 0.000 2.288 31 V HA 0.157 4.277 4.120 0.000 0.000 0.266 31 V C -1.175 174.923 176.094 0.006 0.000 1.048 31 V CA -1.235 61.070 62.300 0.009 0.000 0.842 31 V CB 0.888 32.715 31.823 0.008 0.000 1.064 31 V HN 0.722 nan 8.190 nan 0.000 0.472 32 P HA -0.070 nan 4.420 nan 0.000 0.230 32 P C 1.163 178.463 177.300 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 -1.172 28.529 29.700 0.002 0.000 0.774 38 E HN 0.538 nan 8.360 nan 0.000 0.506 39 T N -2.586 111.970 114.554 0.004 0.000 3.023 39 T HA 0.186 4.537 4.350 0.000 0.000 0.266 39 T C 1.671 176.375 174.700 0.006 0.000 1.093 39 T CA 1.061 63.164 62.100 0.005 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 0.005 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 32.977 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 53.051 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 1.856 177.570 175.900 -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 -1.873 117.304 119.070 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 57.257 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 57.423 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 39.444 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 -0.169 0.000 0.852 63 S HN 0.769 nan 8.310 nan 0.000 0.457 64 E N 0.508 120.669 120.200 -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 0.009 0.000 0.990 65 T CA -0.581 61.535 62.100 0.026 0.000 0.897 65 T CB 0.247 69.125 68.868 0.017 0.000 1.111 65 T HN -0.009 nan 8.240 nan 0.000 0.529 66 D N 2.467 122.877 120.400 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 0.043 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 -0.007 0.000 1.195 66 D HN 0.144 nan 8.370 nan 0.000 0.443 67 V N 1.863 121.786 119.914 0.016 0.000 2.720 67 V HA -0.187 3.933 4.120 0.000 0.000 0.256 67 V C 1.935 178.066 176.094 0.062 0.000 1.082 67 V CA 1.956 64.293 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 -0.150 120.057 120.200 0.012 0.000 2.150 68 E HA -0.185 4.166 4.350 0.000 0.000 0.193 68 E C 2.060 178.668 176.600 0.014 0.000 0.985 68 E CA 1.751 58.151 56.400 -0.001 0.000 0.814 68 E CB -0.583 29.114 29.700 -0.005 0.000 0.752 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 C N -0.556 118.773 119.300 0.048 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 59.598 59.018 0.054 0.000 1.720 69 C CB -1.425 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 1.336 121.286 119.950 0.001 0.000 2.134 70 F HA 0.049 4.576 4.527 0.000 0.000 0.299 70 F C 1.760 177.571 175.800 0.017 0.000 1.097 70 F CA 1.745 59.764 58.000 0.032 0.000 1.264 70 F CB -0.209 38.841 39.000 0.083 0.000 1.001 70 F HN 0.141 nan 8.300 nan 0.000 0.479 71 L N -0.873 120.345 121.223 -0.009 0.000 2.640 71 L HA 0.248 4.588 4.340 0.000 0.000 0.230 71 L C 1.957 178.718 176.870 -0.183 0.000 1.123 71 L CA 0.501 55.250 54.840 -0.152 0.000 0.900 71 L CB -0.501 41.499 42.059 -0.099 0.000 1.146 71 L HN 0.198 nan 8.230 nan 0.000 0.484 72 G N 1.137 109.861 108.800 -0.126 0.000 3.327 72 G HA2 0.088 4.048 3.960 0.000 0.000 0.240 72 G HA3 0.088 4.048 3.960 0.000 0.000 0.240 72 G C 0.543 175.355 174.900 -0.147 0.000 1.222 72 G CA -0.388 44.621 45.100 -0.151 0.000 0.871 72 G HN 0.301 nan 8.290 nan 0.000 0.525 73 R N -0.770 119.645 120.500 -0.141 0.000 2.732 73 R HA 0.765 5.105 4.340 0.000 0.000 0.278 73 R C -0.227 176.000 176.300 -0.122 0.000 0.976 73 R CA -0.824 55.206 56.100 -0.117 0.000 0.963 73 R CB 1.270 31.518 30.300 -0.086 0.000 1.150 73 R HN -0.050 nan 8.270 nan 0.000 0.478 74 A N 1.295 124.052 122.820 -0.105 0.000 2.520 74 A HA 0.459 4.779 4.320 0.000 0.000 0.245 74 A C -0.120 177.485 177.584 0.035 0.000 1.072 74 A CA 0.113 52.116 52.037 -0.056 0.000 0.761 74 A CB 0.009 18.972 19.000 -0.062 0.000 1.004 74 A HN 0.850 nan 8.150 nan 0.000 0.499 75 A N 1.729 124.599 122.820 0.084 0.000 2.374 75 A HA 0.553 4.873 4.320 0.000 0.000 0.317 75 A C -0.063 177.594 177.584 0.121 0.000 1.094 75 A CA -0.360 51.734 52.037 0.096 0.000 0.765 75 A CB 0.841 19.850 19.000 0.016 0.000 1.268 75 A HN 1.519 nan 8.150 nan 0.000 0.438 76 C N 2.681 122.005 119.300 0.041 0.000 2.629 76 C HA 0.423 4.883 4.460 0.000 0.000 0.410 76 C C 1.514 176.408 174.990 -0.161 0.000 1.339 76 C CA 0.457 59.283 59.018 -0.319 0.000 1.810 76 C CB -0.954 26.586 27.740 -0.334 0.000 2.549 76 C HN 1.199 nan 8.230 nan 0.000 0.589 77 V N 2.522 122.352 119.914 -0.139 0.000 3.605 77 V HA 0.403 4.523 4.120 0.000 0.000 0.284 77 V C 0.067 176.222 176.094 0.102 0.000 1.386 77 V CA 0.592 62.922 62.300 0.050 0.000 1.053 77 V CB -0.981 30.954 31.823 0.187 0.000 0.857 77 V HN 0.967 nan 8.190 nan 0.000 0.436 78 H N -0.840 118.081 119.070 -0.248 0.000 3.153 78 H HA 0.653 5.209 4.556 0.000 0.000 0.323 78 H C -2.006 173.078 175.328 -0.407 0.000 1.096 78 H CA -0.270 55.561 56.048 -0.361 0.000 1.385 78 H CB 1.892 31.142 29.762 -0.854 0.000 2.027 78 H HN -0.001 nan 8.280 nan 0.000 0.499 79 V N 4.752 124.193 119.914 -0.790 0.000 2.444 79 V HA 0.582 4.702 4.120 0.000 0.000 0.294 79 V C 0.208 175.804 176.094 -0.830 0.000 1.022 79 V CA -0.339 61.568 62.300 -0.655 0.000 0.850 79 V CB 1.443 33.048 31.823 -0.363 0.000 0.992 79 V HN 0.888 nan 8.190 nan 0.000 0.426 80 T N 3.293 117.421 114.554 -0.711 0.000 2.773 80 T HA 0.755 5.105 4.350 0.000 0.000 0.278 80 T C -1.339 173.181 174.700 -0.301 0.000 1.011 80 T CA -0.456 61.364 62.100 -0.466 0.000 1.014 80 T CB 2.018 70.695 68.868 -0.318 0.000 1.293 80 T HN 0.968 nan 8.240 nan 0.000 0.554 81 E N 1.020 121.112 120.200 -0.179 0.000 2.363 81 E HA 0.564 4.914 4.350 0.000 0.000 0.281 81 E C -1.478 175.081 176.600 -0.068 0.000 0.953 81 E CA -0.866 55.454 56.400 -0.134 0.000 0.778 81 E CB 1.519 31.152 29.700 -0.112 0.000 1.220 81 E HN 0.761 nan 8.360 nan 0.000 0.431 82 I N -0.495 120.039 120.570 -0.059 0.000 2.934 82 I HA 0.542 4.712 4.170 0.000 0.000 0.306 82 I C -1.035 175.051 176.117 -0.052 0.000 1.110 82 I CA -0.990 60.297 61.300 -0.022 0.000 1.019 82 I CB 2.175 40.198 38.000 0.038 0.000 1.227 82 I HN 0.654 nan 8.210 nan 0.000 0.434 83 Q N 2.448 122.208 119.800 -0.067 0.000 2.433 83 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 83 Q C -1.543 174.371 176.000 -0.144 0.000 1.105 83 Q CA -0.947 54.801 55.803 -0.092 0.000 0.815 83 Q CB 2.334 31.019 28.738 -0.089 0.000 1.403 83 Q HN 0.663 nan 8.270 nan 0.000 0.435 84 N N 1.502 120.116 118.700 -0.144 0.000 2.437 84 N HA 0.300 5.040 4.740 0.000 0.000 0.259 84 N C -1.651 173.745 175.510 -0.190 0.000 0.983 84 N CA -0.260 52.665 53.050 -0.208 0.000 0.937 84 N CB 0.803 39.190 38.487 -0.167 0.000 1.122 84 N HN 0.690 nan 8.380 nan 0.000 0.499 85 K N 0.983 121.233 120.400 -0.250 0.000 2.578 85 K HA 0.281 4.601 4.320 0.000 0.000 0.287 85 K C -1.509 174.910 176.600 -0.302 0.000 1.010 85 K CA -0.924 55.233 56.287 -0.216 0.000 0.889 85 K CB 0.523 32.911 32.500 -0.186 0.000 1.514 85 K HN 0.182 nan 8.250 nan 0.000 0.424 86 D N 0.754 120.902 120.400 -0.420 0.000 2.434 86 D HA 0.132 4.772 4.640 0.000 0.000 0.252 86 D C 0.492 176.587 176.300 -0.342 0.000 1.185 86 D CA 0.188 53.805 54.000 -0.639 0.000 0.886 86 D CB 1.349 41.598 40.800 -0.918 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 1.165 178.722 177.584 -0.045 0.000 1.187 87 A CA -0.054 51.868 52.037 -0.192 0.000 0.823 87 A CB -0.227 18.644 19.000 -0.215 0.000 0.846 87 A HN 0.543 nan 8.150 nan 0.000 0.486 88 T N 1.000 115.519 114.554 -0.059 0.000 2.822 88 T HA 0.344 4.695 4.350 0.000 0.000 0.288 88 T C 1.344 176.042 174.700 -0.003 0.000 0.991 88 T CA 1.440 63.537 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 0.044 0.000 2.179 89 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 89 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 89 G C -0.015 174.919 174.900 0.057 0.000 1.010 89 G CA -0.426 44.701 45.100 0.045 0.000 0.736 89 G HN 0.625 nan 8.290 nan 0.000 0.513 90 I N 0.423 121.050 120.570 0.096 0.000 2.336 90 I HA 0.400 4.570 4.170 0.000 0.000 0.292 90 I C 0.548 176.782 176.117 0.194 0.000 0.991 90 I CA -1.816 59.551 61.300 0.112 0.000 1.227 90 I CB 1.435 39.472 38.000 0.061 0.000 1.366 90 I HN -0.100 nan 8.210 nan 0.000 0.466 91 D N 3.286 123.768 120.400 0.136 0.000 2.349 91 D HA 0.032 4.672 4.640 0.000 0.000 0.215 91 D C 0.541 176.928 176.300 0.145 0.000 1.016 91 D CA 0.834 54.910 54.000 0.127 0.000 0.870 91 D CB 0.196 41.041 40.800 0.076 0.000 0.917 91 D HN 0.617 nan 8.370 nan 0.000 0.524 92 N N -0.247 118.570 118.700 0.195 0.000 2.701 92 N HA 0.027 4.767 4.740 0.000 0.000 0.258 92 N C 0.321 175.969 175.510 0.229 0.000 1.262 92 N CA -0.241 52.911 53.050 0.169 0.000 0.780 92 N CB 0.367 38.904 38.487 0.084 0.000 1.380 92 N HN 0.007 nan 8.380 nan 0.000 0.548 93 H N 0.747 119.908 119.070 0.152 0.000 2.352 93 H HA -0.175 4.381 4.556 0.000 0.000 0.299 93 H C 2.013 177.237 175.328 -0.172 0.000 1.097 93 H CA 1.247 57.399 56.048 0.174 0.000 1.311 93 H CB 0.469 30.593 29.762 0.602 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.504 94 R N 1.692 122.064 120.500 -0.212 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 -0.279 0.000 1.131 94 R CA 1.646 57.341 56.100 -0.676 0.000 0.960 94 R CB -0.322 29.718 30.300 -0.434 0.000 0.856 94 R HN 0.353 nan 8.270 nan 0.000 0.436 95 E N -0.849 119.288 120.200 -0.106 0.000 2.268 95 E HA -0.045 4.305 4.350 0.000 0.000 0.195 95 E C 1.008 177.579 176.600 -0.048 0.000 0.995 95 E CA 0.875 57.243 56.400 -0.054 0.000 0.836 95 E CB 0.021 29.715 29.700 -0.011 0.000 0.763 95 E HN 0.504 nan 8.360 nan 0.000 0.491 96 A N 0.899 123.693 122.820 -0.044 0.000 2.278 96 A HA -0.005 4.315 4.320 0.000 0.000 0.212 96 A C 0.183 177.724 177.584 -0.072 0.000 1.213 96 A CA -0.029 51.979 52.037 -0.049 0.000 0.840 96 A CB 0.034 19.008 19.000 -0.043 0.000 0.866 96 A HN 0.067 nan 8.150 nan 0.000 0.489 97 K N -0.848 119.498 120.400 -0.090 0.000 3.071 97 K HA -0.200 4.120 4.320 0.000 0.000 0.265 97 K C 0.500 177.068 176.600 -0.053 0.000 1.060 97 K CA 0.823 57.062 56.287 -0.079 0.000 0.767 97 K CB -2.640 29.828 32.500 -0.053 0.000 1.241 97 K HN 0.565 nan 8.250 nan 0.000 0.486 98 L N -0.660 120.535 121.223 -0.046 0.000 2.376 98 L HA 0.017 4.357 4.340 0.000 0.000 0.219 98 L C 1.095 178.128 176.870 0.272 0.000 1.133 98 L CA 1.112 55.967 54.840 0.024 0.000 0.816 98 L CB -0.099 41.964 42.059 0.006 0.000 0.933 98 L HN 0.406 nan 8.230 nan 0.000 0.449 99 F N -3.100 116.951 119.950 0.168 0.000 3.052 99 F HA 0.468 4.995 4.527 0.000 0.000 0.323 99 F C -0.990 174.969 175.800 0.266 0.000 1.178 99 F CA -1.241 56.905 58.000 0.245 0.000 0.892 99 F CB 1.217 40.446 39.000 0.383 0.000 1.416 99 F HN -0.251 nan 8.300 nan 0.000 0.488 100 N N -1.216 117.797 118.700 0.521 0.000 3.261 100 N HA 0.498 5.238 4.740 0.000 0.000 0.248 100 N C -2.713 173.087 175.510 0.484 0.000 1.498 100 N CA -0.524 52.712 53.050 0.310 0.000 0.884 100 N CB 2.445 41.071 38.487 0.232 0.000 1.428 100 N HN 0.956 nan 8.380 nan 0.000 0.517 101 D N -1.398 119.229 120.400 0.377 0.000 2.599 101 D HA 0.356 4.996 4.640 0.000 0.000 0.252 101 D C -1.851 174.713 176.300 0.440 0.000 1.232 101 D CA -0.469 53.763 54.000 0.386 0.000 0.819 101 D CB 0.871 41.825 40.800 0.257 0.000 1.401 101 D HN 0.387 nan 8.370 nan 0.000 0.429 102 W N 1.487 122.874 121.300 0.144 0.000 2.538 102 W HA 0.447 5.107 4.660 0.000 0.000 0.322 102 W C -0.805 175.675 176.519 -0.065 0.000 1.028 102 W CA -1.268 56.087 57.345 0.017 0.000 1.228 102 W CB 1.605 31.056 29.460 -0.016 0.000 1.356 102 W HN 0.363 nan 8.180 nan 0.000 0.452 103 K N 7.084 127.454 120.400 -0.049 0.000 2.262 103 K HA 0.222 4.542 4.320 0.000 0.000 0.288 103 K C 0.386 176.592 176.600 -0.656 0.000 1.090 103 K CA -0.342 55.785 56.287 -0.267 0.000 0.918 103 K CB 0.225 32.636 32.500 -0.148 0.000 1.139 103 K HN 0.526 nan 8.250 nan 0.000 0.462 104 I N 3.870 123.948 120.570 -0.820 0.000 2.932 104 I HA -0.233 3.937 4.170 0.000 0.000 0.295 104 I C 0.434 176.099 176.117 -0.753 0.000 1.227 104 I CA 0.937 61.510 61.300 -1.211 0.000 1.429 104 I CB 0.147 37.693 38.000 -0.758 0.000 1.339 104 I HN 0.837 nan 8.210 nan 0.000 0.589 105 N N 3.690 121.959 118.700 -0.718 0.000 4.397 105 N HA 0.125 4.865 4.740 0.000 0.000 0.215 105 N C -1.064 174.321 175.510 -0.208 0.000 1.272 105 N CA -0.663 52.172 53.050 -0.359 0.000 0.813 105 N CB 0.298 38.620 38.487 -0.276 0.000 1.493 105 N HN 0.232 nan 8.380 nan 0.000 0.466 106 L N 0.106 121.241 121.223 -0.146 0.000 2.902 106 L HA 0.354 4.694 4.340 0.000 0.000 0.254 106 L C 1.673 178.496 176.870 -0.080 0.000 1.115 106 L CA 1.410 56.196 54.840 -0.090 0.000 0.947 106 L CB -0.507 41.455 42.059 -0.161 0.000 1.369 106 L HN 0.887 nan 8.230 nan 0.000 0.538 107 S N -2.163 113.466 115.700 -0.120 0.000 2.720 107 S HA -0.036 4.434 4.470 0.000 0.000 0.222 107 S C 1.897 176.410 174.600 -0.145 0.000 0.958 107 S CA 0.886 58.984 58.200 -0.170 0.000 0.943 107 S CB -0.230 62.850 63.200 -0.200 0.000 0.779 107 S HN 0.251 nan 8.310 nan 0.000 0.526 108 S N 0.643 116.316 115.700 -0.045 0.000 2.377 108 S HA 0.296 4.766 4.470 0.000 0.000 0.223 108 S C 0.597 175.199 174.600 0.002 0.000 1.030 108 S CA 0.071 58.283 58.200 0.019 0.000 0.970 108 S CB -0.313 62.981 63.200 0.157 0.000 0.830 108 S HN 0.611 nan 8.310 nan 0.000 0.473 109 L N 2.379 123.603 121.223 0.003 0.000 2.295 109 L HA 0.349 4.689 4.340 0.000 0.000 0.285 109 L C 1.396 178.228 176.870 -0.064 0.000 1.035 109 L CA -0.496 54.335 54.840 -0.015 0.000 0.806 109 L CB 1.923 43.985 42.059 0.004 0.000 1.214 109 L HN 0.205 nan 8.230 nan 0.000 0.426 110 V N 0.667 120.552 119.914 -0.049 0.000 2.407 110 V HA -0.169 3.951 4.120 0.000 0.000 0.245 110 V C 1.843 177.949 176.094 0.020 0.000 1.041 110 V CA 0.896 63.167 62.300 -0.049 0.000 1.040 110 V CB -0.567 31.323 31.823 0.111 0.000 0.671 110 V HN 0.936 nan 8.190 nan 0.000 0.455 111 Q N 0.046 119.862 119.800 0.028 0.000 1.978 111 Q HA -0.297 4.043 4.340 0.000 0.000 0.211 111 Q C 2.328 178.327 176.000 -0.001 0.000 1.013 111 Q CA 2.785 58.603 55.803 0.025 0.000 0.869 111 Q CB -0.561 28.184 28.738 0.012 0.000 0.953 111 Q HN 0.663 nan 8.270 nan 0.000 0.415 112 L N 0.884 122.090 121.223 -0.029 0.000 2.079 112 L HA -0.227 4.113 4.340 0.000 0.000 0.210 112 L C 2.411 179.260 176.870 -0.036 0.000 1.081 112 L CA 1.866 56.674 54.840 -0.052 0.000 0.752 112 L CB -0.455 41.571 42.059 -0.055 0.000 0.896 112 L HN 0.134 nan 8.230 nan 0.000 0.433 113 R N -0.102 120.368 120.500 -0.050 0.000 2.083 113 R HA -0.257 4.084 4.340 0.000 0.000 0.237 113 R C 2.488 178.814 176.300 0.044 0.000 1.137 113 R CA 2.124 58.178 56.100 -0.076 0.000 0.951 113 R CB -0.339 29.797 30.300 -0.274 0.000 0.851 113 R HN 0.482 nan 8.270 nan 0.000 0.434 114 K N 0.597 121.076 120.400 0.130 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 0.145 0.000 1.049 114 K CA 1.588 58.004 56.287 0.216 0.000 0.931 114 K CB 0.041 32.669 32.500 0.214 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 2.198 178.900 176.600 0.170 0.000 1.049 115 K CA 1.640 57.974 56.287 0.077 0.000 0.929 115 K CB -0.230 32.150 32.500 -0.201 0.000 0.714 115 K HN 0.190 nan 8.250 nan 0.000 0.440 116 L N 1.062 122.378 121.223 0.154 0.000 2.141 116 L HA -0.152 4.188 4.340 0.000 0.000 0.209 116 L C 1.532 178.566 176.870 0.274 0.000 1.094 116 L CA 1.186 56.190 54.840 0.274 0.000 0.763 116 L CB -0.215 41.970 42.059 0.210 0.000 0.908 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 E N -0.186 120.133 120.200 0.198 0.000 2.403 117 E HA -0.057 4.293 4.350 0.000 0.000 0.187 117 E C 1.408 178.108 176.600 0.166 0.000 1.073 117 E CA -0.173 56.404 56.400 0.296 0.000 0.888 117 E CB 0.234 30.160 29.700 0.378 0.000 1.035 117 E HN 0.239 nan 8.360 nan 0.000 0.471 118 L N -0.087 121.079 121.223 -0.094 0.000 2.492 118 L HA 0.115 4.455 4.340 0.000 0.000 0.223 118 L C -0.099 176.363 176.870 -0.681 0.000 1.132 118 L CA 1.099 55.677 54.840 -0.436 0.000 0.850 118 L CB 0.033 41.744 42.059 -0.580 0.000 0.966 118 L HN -0.026 nan 8.230 nan 0.000 0.454 119 F N -2.744 117.321 119.950 0.193 0.000 2.561 119 F HA 0.337 4.864 4.527 0.000 0.000 0.321 119 F C 1.558 177.473 175.800 0.192 0.000 1.065 119 F CA -0.730 57.377 58.000 0.178 0.000 0.934 119 F CB 1.209 40.335 39.000 0.210 0.000 1.215 119 F HN -0.428 nan 8.300 nan 0.000 0.471 120 T N -0.725 113.993 114.554 0.272 0.000 2.901 120 T HA 0.042 4.392 4.350 0.000 0.000 0.252 120 T C -0.617 174.031 174.700 -0.087 0.000 1.035 120 T CA 1.055 63.162 62.100 0.012 0.000 1.142 120 T CB -0.102 68.552 68.868 -0.357 0.000 0.869 120 T HN 0.273 nan 8.240 nan 0.000 0.442 121 Y N -0.060 120.496 120.300 0.426 0.000 2.446 121 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 121 Y C -0.341 175.863 175.900 0.507 0.000 0.984 121 Y CA -1.558 56.778 58.100 0.392 0.000 1.058 121 Y CB 1.530 40.158 38.460 0.280 0.000 1.220 121 Y HN -0.201 nan 8.280 nan 0.000 0.455 122 V N 3.450 123.707 119.914 0.571 0.000 2.888 122 V HA 0.627 4.747 4.120 0.000 0.000 0.309 122 V C -1.276 174.954 176.094 0.225 0.000 1.114 122 V CA -0.890 61.660 62.300 0.416 0.000 0.940 122 V CB 2.598 34.705 31.823 0.473 0.000 1.021 122 V HN 0.815 nan 8.190 nan 0.000 0.426 123 R N 4.634 125.171 120.500 0.062 0.000 2.538 123 R HA 0.749 5.089 4.340 0.000 0.000 0.292 123 R C -2.034 174.161 176.300 -0.175 0.000 1.008 123 R CA -0.300 55.572 56.100 -0.380 0.000 0.896 123 R CB 1.872 31.954 30.300 -0.363 0.000 1.187 123 R HN 0.670 nan 8.270 nan 0.000 0.440 124 F N -0.303 119.641 119.950 -0.009 0.000 2.770 124 F HA 0.444 4.971 4.527 0.000 0.000 0.313 124 F C -1.436 174.492 175.800 0.213 0.000 1.154 124 F CA -1.425 56.638 58.000 0.104 0.000 0.923 124 F CB 0.696 39.770 39.000 0.124 0.000 1.301 124 F HN 0.227 nan 8.300 nan 0.000 0.449 125 D N 1.005 121.669 120.400 0.440 0.000 2.312 125 D HA 0.506 5.146 4.640 0.000 0.000 0.248 125 D C -0.739 175.743 176.300 0.303 0.000 1.086 125 D CA -0.108 54.101 54.000 0.349 0.000 0.948 125 D CB 1.936 42.872 40.800 0.226 0.000 1.162 125 D HN 0.551 nan 8.370 nan 0.000 0.446 126 S N 0.270 116.116 115.700 0.242 0.000 2.501 126 S HA 0.314 4.784 4.470 0.000 0.000 0.301 126 S C -0.250 174.226 174.600 -0.207 0.000 1.096 126 S CA -0.840 57.322 58.200 -0.064 0.000 1.063 126 S CB 2.166 65.482 63.200 0.193 0.000 1.042 126 S HN 0.417 nan 8.310 nan 0.000 0.494 127 E N 2.057 121.951 120.200 -0.510 0.000 2.199 127 E HA 0.393 4.743 4.350 0.000 0.000 0.265 127 E C -1.771 174.520 176.600 -0.514 0.000 0.882 127 E CA -0.480 55.705 56.400 -0.359 0.000 0.759 127 E CB 0.885 30.406 29.700 -0.298 0.000 1.148 127 E HN 0.609 nan 8.360 nan 0.000 0.412 128 Y N 1.525 121.547 120.300 -0.464 0.000 2.409 128 Y HA 0.357 4.907 4.550 0.000 0.000 0.339 128 Y C 0.032 175.684 175.900 -0.413 0.000 1.033 128 Y CA -0.481 57.372 58.100 -0.411 0.000 1.094 128 Y CB 2.504 40.628 38.460 -0.561 0.000 1.210 128 Y HN 0.332 nan 8.280 nan 0.000 0.456 129 T N 4.729 119.284 114.554 0.002 0.000 2.824 129 T HA 0.595 4.945 4.350 0.000 0.000 0.282 129 T C -0.650 174.130 174.700 0.133 0.000 0.993 129 T CA -0.587 61.511 62.100 -0.003 0.000 0.967 129 T CB 0.648 69.493 68.868 -0.039 0.000 0.960 129 T HN 0.354 nan 8.240 nan 0.000 0.441 130 I N 3.970 124.556 120.570 0.026 0.000 2.411 130 I HA 0.368 4.538 4.170 0.000 0.000 0.284 130 I C -0.864 175.277 176.117 0.041 0.000 1.012 130 I CA -0.977 60.369 61.300 0.076 0.000 1.119 130 I CB 1.562 39.600 38.000 0.063 0.000 1.261 130 I HN 0.340 nan 8.210 nan 0.000 0.448 131 L N 7.034 128.364 121.223 0.179 0.000 2.307 131 L HA 0.835 5.175 4.340 0.000 0.000 0.282 131 L C -0.299 176.691 176.870 0.199 0.000 1.051 131 L CA 0.001 54.944 54.840 0.172 0.000 0.804 131 L CB 1.419 43.582 42.059 0.173 0.000 1.197 131 L HN 0.661 nan 8.230 nan 0.000 0.431 132 A N 3.130 126.098 122.820 0.248 0.000 2.335 132 A HA 0.771 5.091 4.320 0.000 0.000 0.304 132 A C -0.426 177.212 177.584 0.090 0.000 1.118 132 A CA -0.109 52.027 52.037 0.165 0.000 0.757 132 A CB 0.841 19.986 19.000 0.242 0.000 1.188 132 A HN 0.812 nan 8.150 nan 0.000 0.460 133 T N -0.416 114.159 114.554 0.034 0.000 2.908 133 T HA 0.857 5.207 4.350 0.000 0.000 0.290 133 T C -0.091 174.608 174.700 -0.002 0.000 1.034 133 T CA -0.194 61.920 62.100 0.022 0.000 1.010 133 T CB 1.865 70.743 68.868 0.018 0.000 1.068 133 T HN 1.551 nan 8.240 nan 0.000 0.481 134 A N 0.973 123.792 122.820 -0.001 0.000 2.337 134 A HA 0.862 5.182 4.320 0.000 0.000 0.331 134 A C -0.055 177.519 177.584 -0.017 0.000 1.137 134 A CA -0.832 51.198 52.037 -0.011 0.000 0.807 134 A CB 1.597 20.596 19.000 -0.002 0.000 1.250 134 A HN 0.913 nan 8.150 nan 0.000 0.468 135 S N -0.306 115.378 115.700 -0.026 0.000 2.526 135 S HA 0.588 5.058 4.470 0.000 0.000 0.293 135 S C -0.954 173.621 174.600 -0.041 0.000 1.092 135 S CA -0.345 57.835 58.200 -0.034 0.000 0.980 135 S CB 1.420 64.598 63.200 -0.037 0.000 1.048 135 S HN 0.649 nan 8.310 nan 0.000 0.483 136 Q N 3.124 122.888 119.800 -0.059 0.000 3.122 136 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 136 Q C -1.727 174.223 176.000 -0.083 0.000 0.947 136 Q CA -1.555 54.195 55.803 -0.088 0.000 0.812 136 Q CB 1.152 29.793 28.738 -0.161 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 -0.880 176.386 177.300 -0.056 0.000 1.144 137 P CA 1.017 64.086 63.100 -0.052 0.000 0.783 137 P CB 0.321 31.996 31.700 -0.042 0.000 0.771 138 D N -1.652 118.710 120.400 -0.063 0.000 2.788 138 D HA 0.268 4.908 4.640 0.000 0.000 0.247 138 D C -0.865 175.388 176.300 -0.078 0.000 1.236 138 D CA -0.860 53.105 54.000 -0.058 0.000 0.898 138 D CB 1.166 41.941 40.800 -0.042 0.000 1.401 138 D HN -0.234 nan 8.370 nan 0.000 0.549 139 S N 0.686 116.338 115.700 -0.080 0.000 4.488 139 S HA 0.094 4.564 4.470 0.000 0.000 0.231 139 S C -0.328 174.188 174.600 -0.140 0.000 0.639 139 S CA 0.599 58.744 58.200 -0.092 0.000 1.265 139 S CB -0.944 62.222 63.200 -0.057 0.000 2.200 139 S HN 0.879 nan 8.310 nan 0.000 0.336 140 A N 4.937 127.622 122.820 -0.226 0.000 2.454 140 A HA 0.737 5.058 4.320 0.000 0.000 0.302 140 A C 0.738 178.137 177.584 -0.309 0.000 1.079 140 A CA -0.752 51.036 52.037 -0.415 0.000 0.731 140 A CB 0.936 19.356 19.000 -0.967 0.000 1.299 140 A HN 0.640 nan 8.150 nan 0.000 0.413 141 N N -0.588 117.932 118.700 -0.299 0.000 2.331 141 N HA 0.083 4.823 4.740 0.000 0.000 0.180 141 N C -0.180 175.335 175.510 0.009 0.000 1.019 141 N CA 1.871 54.864 53.050 -0.095 0.000 0.881 141 N CB -0.287 38.229 38.487 0.049 0.000 0.972 141 N HN 0.739 nan 8.380 nan 0.000 0.435 142 Y N -3.716 116.534 120.300 -0.084 0.000 2.764 142 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 142 Y C -0.762 175.067 175.900 -0.119 0.000 1.280 142 Y CA -1.516 56.547 58.100 -0.062 0.000 1.065 142 Y CB 0.557 39.026 38.460 0.015 0.000 1.319 142 Y HN -0.334 nan 8.280 nan 0.000 0.453 143 S N 1.674 117.549 115.700 0.291 0.000 2.422 143 S HA 0.623 5.093 4.470 0.000 0.000 0.298 143 S C -0.654 174.167 174.600 0.369 0.000 1.118 143 S CA -0.428 57.891 58.200 0.197 0.000 1.083 143 S CB -0.325 62.931 63.200 0.093 0.000 0.971 143 S HN 0.788 nan 8.310 nan 0.000 0.478 144 S N 4.495 120.429 115.700 0.390 0.000 2.669 144 S HA 0.437 4.908 4.470 0.000 0.000 0.270 144 S C -0.411 174.278 174.600 0.148 0.000 1.225 144 S CA -1.090 57.319 58.200 0.348 0.000 0.991 144 S CB 0.355 63.796 63.200 0.402 0.000 0.987 144 S HN 0.834 nan 8.310 nan 0.000 0.552 145 N N 1.043 119.788 118.700 0.074 0.000 2.511 145 N HA 0.333 5.073 4.740 0.000 0.000 0.249 145 N C -1.190 174.331 175.510 0.018 0.000 0.971 145 N CA -0.391 52.681 53.050 0.037 0.000 0.938 145 N CB 0.979 39.478 38.487 0.020 0.000 1.131 145 N HN 0.445 nan 8.380 nan 0.000 0.505 146 L N 1.288 122.515 121.223 0.007 0.000 2.334 146 L HA 0.474 4.814 4.340 0.000 0.000 0.277 146 L C 0.077 176.921 176.870 -0.044 0.000 1.075 146 L CA -1.108 53.720 54.840 -0.020 0.000 0.804 146 L CB 1.496 43.536 42.059 -0.033 0.000 1.174 146 L HN 0.155 nan 8.230 nan 0.000 0.438 147 V N 3.556 123.445 119.914 -0.041 0.000 2.370 147 V HA 0.307 4.427 4.120 0.000 0.000 0.283 147 V C 0.283 176.307 176.094 -0.116 0.000 1.023 147 V CA -0.595 61.672 62.300 -0.056 0.000 0.857 147 V CB 1.972 33.819 31.823 0.039 0.000 0.985 147 V HN 0.431 nan 8.190 nan 0.000 0.443 148 V N 4.937 124.652 119.914 -0.331 0.000 2.785 148 V HA 0.430 4.550 4.120 0.000 0.000 0.300 148 V C 0.006 175.978 176.094 -0.203 0.000 1.062 148 V CA -0.311 61.790 62.300 -0.332 0.000 1.029 148 V CB 1.589 32.990 31.823 -0.703 0.000 1.024 148 V HN 0.994 nan 8.190 nan 0.000 0.477 149 Q N 2.442 122.177 119.800 -0.109 0.000 2.347 149 Q HA 0.748 5.088 4.340 0.000 0.000 0.271 149 Q C -1.153 174.837 176.000 -0.016 0.000 1.064 149 Q CA -0.721 54.923 55.803 -0.265 0.000 0.800 149 Q CB 2.092 30.591 28.738 -0.397 0.000 1.304 149 Q HN 0.899 nan 8.270 nan 0.000 0.438 150 A N 5.073 127.893 122.820 -0.000 0.000 2.768 150 A HA 0.366 4.686 4.320 0.000 0.000 0.298 150 A C -0.979 176.577 177.584 -0.048 0.000 1.159 150 A CA -0.553 51.531 52.037 0.079 0.000 0.783 150 A CB 0.673 19.847 19.000 0.290 0.000 1.333 150 A HN 0.879 nan 8.150 nan 0.000 0.412 151 M N 2.157 121.742 119.600 -0.024 0.000 2.219 151 M HA 0.194 4.674 4.480 0.000 0.000 0.353 151 M C -0.109 176.135 176.300 -0.093 0.000 1.304 151 M CA 0.047 55.297 55.300 -0.084 0.000 1.115 151 M CB 0.400 32.918 32.600 -0.137 0.000 1.664 151 M HN 0.723 nan 8.290 nan 0.000 0.459 152 Y N 3.890 124.073 120.300 -0.196 0.000 2.397 152 Y HA 0.320 4.870 4.550 0.000 0.000 0.335 152 Y C -0.684 175.107 175.900 -0.182 0.000 1.213 152 Y CA -0.581 57.413 58.100 -0.176 0.000 1.391 152 Y CB 0.688 39.059 38.460 -0.148 0.000 1.293 152 Y HN 0.363 nan 8.280 nan 0.000 0.557 153 V N 7.995 127.479 119.914 -0.717 0.000 2.465 153 V HA 0.221 4.341 4.120 0.000 0.000 0.263 153 V C -2.260 173.372 176.094 -0.771 0.000 0.981 153 V CA -1.723 60.205 62.300 -0.621 0.000 0.838 153 V CB 0.765 32.343 31.823 -0.410 0.000 1.068 153 V HN 0.731 nan 8.190 nan 0.000 0.458 154 P HA 0.062 nan 4.420 nan 0.000 0.270 154 P C -2.579 174.513 177.300 -0.346 0.000 1.216 154 P CA -0.723 61.995 63.100 -0.636 0.000 0.788 154 P CB -0.076 31.414 31.700 -0.351 0.000 0.883 155 P HA 0.169 nan 4.420 nan 0.000 0.259 155 P C 0.467 177.726 177.300 -0.068 0.000 1.635 155 P CA 0.850 63.890 63.100 -0.099 0.000 1.199 155 P CB -0.594 31.122 31.700 0.026 0.000 1.850 156 G N 1.285 110.026 108.800 -0.099 0.000 2.215 156 G HA2 0.179 4.139 3.960 0.000 0.000 0.187 156 G HA3 0.179 4.139 3.960 0.000 0.000 0.187 156 G C -0.127 174.717 174.900 -0.095 0.000 1.039 156 G CA -0.052 45.003 45.100 -0.075 0.000 0.771 156 G HN 0.708 nan 8.290 nan 0.000 0.507 157 A N 0.190 122.928 122.820 -0.137 0.000 2.374 157 A HA 0.944 5.264 4.320 0.000 0.000 0.317 157 A C -2.692 174.800 177.584 -0.154 0.000 1.094 157 A CA -1.605 50.347 52.037 -0.140 0.000 0.765 157 A CB 1.400 20.293 19.000 -0.179 0.000 1.268 157 A HN 0.048 nan 8.150 nan 0.000 0.438 158 P HA 0.104 nan 4.420 nan 0.000 0.264 158 P C -0.531 176.631 177.300 -0.230 0.000 1.193 158 P CA 0.198 63.219 63.100 -0.132 0.000 0.763 158 P CB 0.217 31.878 31.700 -0.064 0.000 0.810 159 N N 3.468 122.057 118.700 -0.185 0.000 2.520 159 N HA 0.204 4.944 4.740 0.000 0.000 0.273 159 N C -2.222 173.121 175.510 -0.278 0.000 1.155 159 N CA -1.197 51.729 53.050 -0.206 0.000 0.967 159 N CB 0.073 38.502 38.487 -0.097 0.000 1.092 159 N HN 0.349 nan 8.380 nan 0.000 0.457 160 P HA 0.168 nan 4.420 nan 0.000 0.286 160 P C -0.527 176.582 177.300 -0.320 0.000 1.269 160 P CA -0.156 62.582 63.100 -0.602 0.000 0.787 160 P CB 1.757 32.768 31.700 -1.148 0.000 0.920 161 K N 1.323 121.593 120.400 -0.217 0.000 2.244 161 K HA 0.094 4.414 4.320 0.000 0.000 0.200 161 K C 0.745 177.418 176.600 0.122 0.000 1.052 161 K CA 0.732 57.053 56.287 0.055 0.000 0.980 161 K CB 0.416 32.925 32.500 0.015 0.000 0.838 161 K HN 0.544 nan 8.250 nan 0.000 0.481 162 E N -0.681 119.466 120.200 -0.088 0.000 2.259 162 E HA 0.086 4.436 4.350 0.000 0.000 0.257 162 E C -0.054 176.588 176.600 0.069 0.000 0.998 162 E CA -0.698 55.687 56.400 -0.026 0.000 0.866 162 E CB 0.575 30.119 29.700 -0.261 0.000 1.220 162 E HN 0.252 nan 8.360 nan 0.000 0.415 163 W N 0.818 122.441 121.300 0.537 0.000 3.077 163 W HA 0.087 4.747 4.660 0.000 0.000 0.245 163 W C -0.143 176.264 176.519 -0.188 0.000 1.316 163 W CA 0.517 57.910 57.345 0.081 0.000 1.537 163 W CB 0.162 29.752 29.460 0.217 0.000 1.131 163 W HN 0.394 nan 8.180 nan 0.000 0.695 164 D N 1.043 120.871 120.400 -0.953 0.000 2.760 164 D HA 0.080 4.720 4.640 0.000 0.000 0.314 164 D C -0.596 175.550 176.300 -0.257 0.000 1.464 164 D CA -0.327 53.159 54.000 -0.858 0.000 0.797 164 D CB -0.137 39.774 40.800 -1.481 0.000 1.149 164 D HN -0.267 nan 8.370 nan 0.000 0.455 165 D N -0.690 119.678 120.400 -0.055 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 -0.141 0.000 1.270 165 D CA 0.407 54.326 54.000 -0.136 0.000 0.883 165 D CB 0.397 40.956 40.800 -0.403 0.000 1.207 165 D HN 0.335 nan 8.370 nan 0.000 0.471 166 Y N -1.637 118.624 120.300 -0.065 0.000 2.352 166 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 166 Y C 2.161 178.004 175.900 -0.094 0.000 1.136 166 Y CA 1.249 59.315 58.100 -0.058 0.000 1.227 166 Y CB -1.395 37.028 38.460 -0.062 0.000 0.991 166 Y HN 0.362 nan 8.280 nan 0.000 0.545 167 T N -2.510 111.420 114.554 -1.040 0.000 2.685 167 T HA -0.330 4.020 4.350 0.000 0.000 0.268 167 T C 1.212 175.591 174.700 -0.534 0.000 1.034 167 T CA 1.782 63.392 62.100 -0.817 0.000 1.149 167 T CB -1.240 67.013 68.868 -1.026 0.000 0.860 167 T HN 0.654 nan 8.240 nan 0.000 0.449 168 W N 2.275 123.409 121.300 -0.276 0.000 2.721 168 W HA 0.175 4.835 4.660 0.000 0.000 0.245 168 W C 2.671 179.157 176.519 -0.053 0.000 1.276 168 W CA -0.002 57.247 57.345 -0.160 0.000 1.342 168 W CB -0.417 28.942 29.460 -0.168 0.000 1.135 168 W HN 0.377 nan 8.180 nan 0.000 0.654 169 Q N 0.450 120.306 119.800 0.095 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 0.104 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 0.027 0.000 3.524 170 S HA -0.250 4.220 4.470 0.000 0.000 0.377 170 S C 0.611 175.231 174.600 0.033 0.000 0.949 170 S CA 0.266 58.467 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 1.094 123.929 122.820 0.025 0.000 2.067 171 A HA 0.334 4.654 4.320 0.000 0.000 0.217 171 A C 2.203 179.799 177.584 0.019 0.000 1.156 171 A CA 1.287 53.343 52.037 0.031 0.000 0.683 171 A CB -0.272 18.745 19.000 0.027 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 0.005 0.000 2.666 172 S HA 0.210 4.681 4.470 0.000 0.000 0.239 172 S C -0.088 174.512 174.600 -0.001 0.000 1.031 172 S CA -0.417 57.784 58.200 0.002 0.000 1.015 172 S CB -0.071 63.126 63.200 -0.006 0.000 0.981 172 S HN 0.528 nan 8.310 nan 0.000 0.547 173 N N 2.766 121.461 118.700 -0.009 0.000 2.392 173 N HA 0.417 5.157 4.740 0.000 0.000 0.283 173 N C -2.979 172.530 175.510 -0.002 0.000 1.003 173 N CA -1.716 51.326 53.050 -0.013 0.000 0.892 173 N CB 1.484 39.928 38.487 -0.073 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 -0.957 176.298 177.300 -0.074 0.000 1.209 174 P CA -0.083 62.995 63.100 -0.036 0.000 0.763 174 P CB 0.554 32.210 31.700 -0.073 0.000 0.816 175 S N 2.194 117.858 115.700 -0.060 0.000 2.569 175 S HA 0.677 5.147 4.470 0.000 0.000 0.280 175 S C -0.737 173.790 174.600 -0.121 0.000 1.111 175 S CA -0.753 57.368 58.200 -0.131 0.000 0.887 175 S CB 1.418 64.544 63.200 -0.124 0.000 1.095 175 S HN 0.167 nan 8.310 nan 0.000 0.476 176 V N 1.518 121.337 119.914 -0.159 0.000 2.555 176 V HA 0.668 4.788 4.120 0.000 0.000 0.302 176 V C -1.241 174.869 176.094 0.026 0.000 1.038 176 V CA -0.800 61.513 62.300 0.023 0.000 0.887 176 V CB 0.680 32.561 31.823 0.097 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 0.248 0.000 2.426 177 F HA 0.804 5.331 4.527 0.000 0.000 0.348 177 F C -0.171 175.820 175.800 0.320 0.000 1.124 177 F CA -0.667 57.465 58.000 0.219 0.000 1.008 177 F CB 1.410 40.479 39.000 0.115 0.000 1.139 177 F HN 0.610 nan 8.300 nan 0.000 0.452 178 F N -0.004 120.084 119.950 0.229 0.000 2.675 178 F HA 0.741 5.268 4.527 0.000 0.000 0.324 178 F C -1.166 174.720 175.800 0.144 0.000 1.106 178 F CA -1.820 56.285 58.000 0.173 0.000 0.970 178 F CB 1.192 40.287 39.000 0.157 0.000 1.385 178 F HN 0.090 nan 8.300 nan 0.000 0.489 179 K N 1.420 121.907 120.400 0.145 0.000 2.130 179 K HA 0.530 4.850 4.320 0.000 0.000 0.268 179 K C -0.864 175.735 176.600 -0.000 0.000 0.983 179 K CA -1.035 55.258 56.287 0.010 0.000 0.893 179 K CB 2.293 34.842 32.500 0.082 0.000 1.066 179 K HN 0.540 nan 8.250 nan 0.000 0.450 180 V N 2.054 121.923 119.914 -0.075 0.000 2.720 180 V HA -0.019 4.101 4.120 0.000 0.000 0.307 180 V C 1.466 177.599 176.094 0.066 0.000 1.071 180 V CA 1.905 64.196 62.300 -0.015 0.000 1.199 180 V CB 0.273 32.075 31.823 -0.036 0.000 0.900 180 V HN 1.205 nan 8.190 nan 0.000 0.494 181 G N 3.601 112.463 108.800 0.104 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 0.028 174.998 174.900 0.116 0.000 1.015 181 G CA 0.146 45.299 45.100 0.088 0.000 0.621 181 G HN 0.652 nan 8.290 nan 0.000 0.506 182 D N -0.003 120.506 120.400 0.181 0.000 2.506 182 D HA 0.682 5.322 4.640 0.000 0.000 0.272 182 D C 0.129 176.585 176.300 0.261 0.000 1.214 182 D CA 0.363 54.485 54.000 0.202 0.000 1.067 182 D CB 1.068 42.008 40.800 0.233 0.000 1.117 182 D HN 0.089 nan 8.370 nan 0.000 0.578 183 T N -0.765 113.875 114.554 0.143 0.000 2.893 183 T HA 0.522 4.872 4.350 0.000 0.000 0.291 183 T C -0.892 173.676 174.700 -0.220 0.000 1.028 183 T CA -0.556 61.517 62.100 -0.045 0.000 0.995 183 T CB 0.983 69.830 68.868 -0.035 0.000 1.051 183 T HN 0.292 nan 8.240 nan 0.000 0.470 184 S N 2.784 118.182 115.700 -0.503 0.000 2.536 184 S HA 0.856 5.326 4.470 0.000 0.000 0.298 184 S C -0.944 173.579 174.600 -0.127 0.000 1.083 184 S CA -0.841 57.117 58.200 -0.403 0.000 0.995 184 S CB 1.587 64.221 63.200 -0.944 0.000 1.058 184 S HN 0.805 nan 8.310 nan 0.000 0.488 185 R N 2.129 122.653 120.500 0.040 0.000 2.548 185 R HA 0.693 5.034 4.340 0.000 0.000 0.280 185 R C -1.484 174.907 176.300 0.151 0.000 1.061 185 R CA -0.565 55.529 56.100 -0.011 0.000 0.915 185 R CB 0.772 31.049 30.300 -0.037 0.000 1.210 185 R HN 0.806 nan 8.270 nan 0.000 0.442 186 F N 0.203 120.190 119.950 0.061 0.000 2.985 186 F HA 0.778 5.305 4.527 0.000 0.000 0.322 186 F C -1.301 174.563 175.800 0.107 0.000 1.187 186 F CA -0.763 57.279 58.000 0.070 0.000 0.910 186 F CB 1.320 40.358 39.000 0.064 0.000 1.411 186 F HN 0.517 nan 8.300 nan 0.000 0.492 187 S N 0.913 116.833 115.700 0.367 0.000 2.540 187 S HA 0.776 5.246 4.470 0.000 0.000 0.275 187 S C -1.715 173.074 174.600 0.316 0.000 1.123 187 S CA -0.167 58.147 58.200 0.190 0.000 0.907 187 S CB 1.569 64.815 63.200 0.077 0.000 1.081 187 S HN 2.072 nan 8.310 nan 0.000 0.476 188 V N 2.097 122.195 119.914 0.306 0.000 2.604 188 V HA 0.831 4.951 4.120 0.000 0.000 0.305 188 V C -2.747 173.484 176.094 0.229 0.000 1.043 188 V CA -2.299 60.159 62.300 0.262 0.000 0.888 188 V CB 1.667 33.641 31.823 0.252 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 -0.940 176.491 177.300 0.217 0.000 1.244 189 P CA 0.030 63.242 63.100 0.188 0.000 0.793 189 P CB 0.197 31.971 31.700 0.123 0.000 0.984 190 Y N 1.623 121.977 120.300 0.090 0.000 2.697 190 Y HA 0.146 4.696 4.550 0.000 0.000 0.349 190 Y C 0.980 176.869 175.900 -0.019 0.000 1.120 190 Y CA -0.302 57.796 58.100 -0.004 0.000 1.468 190 Y CB -0.341 38.010 38.460 -0.183 0.000 1.182 190 Y HN 0.119 nan 8.280 nan 0.000 0.525 191 V N 3.995 123.740 119.914 -0.280 0.000 3.620 191 V HA 0.380 4.500 4.120 0.000 0.000 0.286 191 V C 1.072 176.906 176.094 -0.434 0.000 1.288 191 V CA 0.178 62.301 62.300 -0.295 0.000 1.178 191 V CB -1.221 30.561 31.823 -0.068 0.000 0.986 191 V HN 0.920 nan 8.190 nan 0.000 0.431 192 G N -0.025 108.172 108.800 -1.004 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 0.538 175.214 174.900 -0.374 0.000 1.259 192 G CA -0.258 44.526 45.100 -0.526 0.000 0.843 192 G HN 0.382 nan 8.290 nan 0.000 0.582 193 L N 1.015 122.163 121.223 -0.125 0.000 2.179 193 L HA 0.129 4.469 4.340 0.000 0.000 0.208 193 L C 2.222 179.059 176.870 -0.055 0.000 1.096 193 L CA 0.994 55.781 54.840 -0.088 0.000 0.779 193 L CB -0.521 41.504 42.059 -0.057 0.000 0.922 193 L HN 0.618 nan 8.230 nan 0.000 0.443 194 A N -0.788 122.023 122.820 -0.014 0.000 2.829 194 A HA 0.315 4.635 4.320 0.000 0.000 0.248 194 A C 1.511 179.120 177.584 0.043 0.000 1.654 194 A CA 0.107 52.138 52.037 -0.011 0.000 0.860 194 A CB 0.192 19.171 19.000 -0.036 0.000 1.696 194 A HN 0.014 nan 8.150 nan 0.000 0.576 195 S N -1.062 114.605 115.700 -0.055 0.000 2.478 195 S HA 0.466 4.936 4.470 0.000 0.000 0.222 195 S C 0.596 175.077 174.600 -0.199 0.000 1.008 195 S CA 0.625 58.759 58.200 -0.110 0.000 0.928 195 S CB -0.089 62.980 63.200 -0.219 0.000 0.781 195 S HN 1.136 nan 8.310 nan 0.000 0.518 196 A N 0.133 122.865 122.820 -0.147 0.000 2.593 196 A HA 0.719 5.039 4.320 0.000 0.000 0.290 196 A C -1.824 175.852 177.584 0.152 0.000 1.126 196 A CA -0.617 51.346 52.037 -0.124 0.000 0.695 196 A CB 0.595 19.536 19.000 -0.099 0.000 1.290 196 A HN 0.126 nan 8.150 nan 0.000 0.414 197 Y N 1.463 121.860 120.300 0.162 0.000 2.304 197 Y HA 0.244 4.794 4.550 0.000 0.000 0.328 197 Y C 0.868 176.891 175.900 0.206 0.000 1.123 197 Y CA -0.918 57.270 58.100 0.146 0.000 1.218 197 Y CB 0.799 39.297 38.460 0.063 0.000 1.207 197 Y HN 0.602 nan 8.280 nan 0.000 0.495 198 N N 2.454 121.338 118.700 0.307 0.000 2.430 198 N HA 0.049 4.789 4.740 0.000 0.000 0.265 198 N C 0.067 175.678 175.510 0.169 0.000 1.100 198 N CA -0.177 53.070 53.050 0.329 0.000 0.961 198 N CB 0.924 39.575 38.487 0.272 0.000 1.075 198 N HN 0.682 nan 8.380 nan 0.000 0.478 199 C N 2.670 122.072 119.300 0.169 0.000 2.448 199 C HA 0.117 4.577 4.460 0.000 0.000 0.280 199 C C 0.448 175.226 174.990 -0.353 0.000 1.398 199 C CA 0.465 59.477 59.018 -0.010 0.000 1.774 199 C CB -1.215 26.627 27.740 0.170 0.000 1.888 199 C HN 0.583 nan 8.230 nan 0.000 0.519 200 F N -2.161 117.820 119.950 0.052 0.000 2.626 200 F HA 0.512 5.039 4.527 0.000 0.000 0.311 200 F C -0.692 175.180 175.800 0.120 0.000 1.088 200 F CA -0.996 57.028 58.000 0.040 0.000 0.949 200 F CB 1.419 40.416 39.000 -0.005 0.000 1.322 200 F HN -0.088 nan 8.300 nan 0.000 0.461 201 Y N 1.971 122.319 120.300 0.081 0.000 2.287 201 Y HA 0.304 4.854 4.550 0.000 0.000 0.325 201 Y C -1.242 174.580 175.900 -0.129 0.000 1.139 201 Y CA -1.732 56.365 58.100 -0.006 0.000 1.167 201 Y CB 1.143 39.572 38.460 -0.051 0.000 1.158 201 Y HN 0.591 nan 8.280 nan 0.000 0.434 202 D N 3.964 124.098 120.400 -0.442 0.000 2.639 202 D HA 0.547 5.187 4.640 0.000 0.000 0.233 202 D C 0.055 176.010 176.300 -0.576 0.000 1.161 202 D CA 0.477 54.257 54.000 -0.367 0.000 1.003 202 D CB -0.133 40.639 40.800 -0.046 0.000 1.034 202 D HN 0.812 nan 8.370 nan 0.000 0.514 203 G N 0.499 108.581 108.800 -1.196 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 -1.682 172.796 174.900 -0.704 0.000 1.341 203 G CA -0.771 43.779 45.100 -0.917 0.000 0.784 203 G HN 0.182 nan 8.290 nan 0.000 0.497 204 Y N -1.022 119.401 120.300 0.204 0.000 2.662 204 Y HA 0.471 5.021 4.550 0.000 0.000 0.335 204 Y C 1.578 177.686 175.900 0.347 0.000 1.066 204 Y CA -0.130 58.151 58.100 0.302 0.000 1.116 204 Y CB 2.296 40.873 38.460 0.196 0.000 1.308 204 Y HN 0.535 nan 8.280 nan 0.000 0.502 205 S N -0.839 115.145 115.700 0.473 0.000 2.501 205 S HA 0.082 4.552 4.470 0.000 0.000 0.220 205 S C -0.041 174.791 174.600 0.387 0.000 0.997 205 S CA 0.845 59.243 58.200 0.330 0.000 0.919 205 S CB -0.471 62.860 63.200 0.218 0.000 0.778 205 S HN 0.840 nan 8.310 nan 0.000 0.523 206 H N -0.777 118.410 119.070 0.194 0.000 2.917 206 H HA 0.352 4.908 4.556 0.000 0.000 0.299 206 H C -2.215 173.177 175.328 0.105 0.000 1.418 206 H CA -1.113 55.009 56.048 0.124 0.000 1.138 206 H CB -0.365 29.439 29.762 0.071 0.000 1.830 206 H HN -0.005 nan 8.280 nan 0.000 0.514 207 D N 1.258 121.620 120.400 -0.063 0.000 2.845 207 D HA 0.123 4.763 4.640 0.000 0.000 0.235 207 D C -0.546 175.543 176.300 -0.352 0.000 1.158 207 D CA 0.229 54.121 54.000 -0.179 0.000 0.990 207 D CB 0.340 41.097 40.800 -0.071 0.000 1.094 207 D HN 0.374 nan 8.370 nan 0.000 0.486 208 D N -0.414 119.607 120.400 -0.632 0.000 2.340 208 D HA 0.364 5.004 4.640 0.000 0.000 0.251 208 D C 0.918 177.022 176.300 -0.327 0.000 1.080 208 D CA -0.672 53.040 54.000 -0.480 0.000 0.971 208 D CB 1.448 41.909 40.800 -0.565 0.000 1.137 208 D HN 0.078 nan 8.370 nan 0.000 0.475 209 A N 1.216 123.908 122.820 -0.213 0.000 2.178 209 A HA 0.048 4.368 4.320 0.000 0.000 0.211 209 A C 1.075 178.565 177.584 -0.157 0.000 1.157 209 A CA 0.667 52.591 52.037 -0.188 0.000 0.780 209 A CB 0.058 18.985 19.000 -0.122 0.000 0.828 209 A HN 0.502 nan 8.150 nan 0.000 0.476 210 E N -0.534 119.599 120.200 -0.112 0.000 2.714 210 E HA 0.087 4.437 4.350 0.000 0.000 0.219 210 E C 0.149 176.756 176.600 0.011 0.000 0.979 210 E CA 0.020 56.395 56.400 -0.041 0.000 1.092 210 E CB 0.146 29.841 29.700 -0.008 0.000 1.049 210 E HN 0.349 nan 8.360 nan 0.000 0.487 211 T N 0.838 115.388 114.554 -0.006 0.000 2.813 211 T HA 0.065 4.415 4.350 0.000 0.000 0.297 211 T C 0.431 175.285 174.700 0.257 0.000 1.036 211 T CA -0.255 61.935 62.100 0.150 0.000 1.044 211 T CB 0.755 69.747 68.868 0.206 0.000 0.993 211 T HN -0.167 nan 8.240 nan 0.000 0.535 212 Q N 1.778 121.748 119.800 0.283 0.000 2.373 212 Q HA 0.201 4.541 4.340 0.000 0.000 0.255 212 Q C -0.617 175.648 176.000 0.443 0.000 0.980 212 Q CA 0.133 56.117 55.803 0.300 0.000 0.882 212 Q CB 0.774 29.633 28.738 0.201 0.000 1.249 212 Q HN 0.793 nan 8.270 nan 0.000 0.438 213 Y N -0.296 120.131 120.300 0.210 0.000 2.480 213 Y HA 0.482 5.033 4.550 0.000 0.000 0.323 213 Y C 0.921 176.805 175.900 -0.026 0.000 1.267 213 Y CA 0.669 58.744 58.100 -0.042 0.000 1.336 213 Y CB 1.028 39.503 38.460 0.025 0.000 1.361 213 Y HN 0.821 nan 8.280 nan 0.000 0.518 214 G N 1.524 109.758 108.800 -0.944 0.000 2.484 214 G HA2 -0.284 3.676 3.960 0.000 0.000 0.225 214 G HA3 -0.284 3.676 3.960 0.000 0.000 0.225 214 G C 0.036 174.906 174.900 -0.049 0.000 1.250 214 G CA 0.061 44.867 45.100 -0.490 0.000 0.926 214 G HN 1.323 nan 8.290 nan 0.000 0.581 215 I N -1.657 118.902 120.570 -0.018 0.000 4.312 215 I HA 0.189 4.359 4.170 0.000 0.000 0.324 215 I C 2.160 178.257 176.117 -0.034 0.000 1.298 215 I CA 1.487 62.786 61.300 -0.002 0.000 1.231 215 I CB -0.171 37.798 38.000 -0.052 0.000 1.152 215 I HN 0.601 nan 8.210 nan 0.000 0.421 216 T N 1.054 115.594 114.554 -0.024 0.000 2.896 216 T HA -0.183 4.167 4.350 0.000 0.000 0.270 216 T C 1.754 176.473 174.700 0.032 0.000 1.104 216 T CA 1.680 63.775 62.100 -0.009 0.000 1.115 216 T CB -0.721 68.155 68.868 0.013 0.000 0.843 216 T HN 0.405 nan 8.240 nan 0.000 0.523 217 V N -0.710 119.229 119.914 0.041 0.000 3.471 217 V HA 0.241 4.361 4.120 0.000 0.000 0.258 217 V C 1.746 177.833 176.094 -0.012 0.000 1.192 217 V CA 0.447 62.784 62.300 0.061 0.000 1.116 217 V CB -0.004 31.880 31.823 0.103 0.000 0.792 217 V HN 0.284 nan 8.190 nan 0.000 0.459 218 L N 0.706 121.879 121.223 -0.084 0.000 2.121 218 L HA 0.321 4.661 4.340 0.000 0.000 0.200 218 L C 1.517 178.359 176.870 -0.047 0.000 1.077 218 L CA 1.464 56.210 54.840 -0.158 0.000 0.766 218 L CB -1.191 40.692 42.059 -0.294 0.000 0.931 218 L HN 0.332 nan 8.230 nan 0.000 0.452 219 N N -0.181 118.490 118.700 -0.049 0.000 3.105 219 N HA -0.089 4.651 4.740 0.000 0.000 0.309 219 N C -0.411 175.078 175.510 -0.035 0.000 1.291 219 N CA 0.276 53.292 53.050 -0.057 0.000 1.153 219 N CB -0.827 37.601 38.487 -0.099 0.000 1.447 219 N HN 0.240 nan 8.380 nan 0.000 0.555 220 H N 0.997 120.008 119.070 -0.097 0.000 2.588 220 H HA 0.148 4.704 4.556 0.000 0.000 0.223 220 H C 0.594 175.872 175.328 -0.083 0.000 1.804 220 H CA -0.230 55.765 56.048 -0.088 0.000 1.269 220 H CB 0.152 29.869 29.762 -0.074 0.000 1.670 220 H HN 0.197 nan 8.280 nan 0.000 0.539 221 M N 1.700 121.209 119.600 -0.151 0.000 2.551 221 M HA 0.278 4.758 4.480 0.000 0.000 0.252 221 M C 0.885 177.122 176.300 -0.106 0.000 1.219 221 M CA 0.352 55.606 55.300 -0.076 0.000 0.978 221 M CB -0.575 31.980 32.600 -0.074 0.000 1.533 221 M HN 0.612 nan 8.290 nan 0.000 0.474 222 G N 1.926 110.570 108.800 -0.259 0.000 2.855 222 G HA2 -0.179 3.781 3.960 0.000 0.000 0.352 222 G HA3 -0.179 3.781 3.960 0.000 0.000 0.352 222 G C -0.393 174.353 174.900 -0.256 0.000 1.415 222 G CA -0.102 44.831 45.100 -0.279 0.000 0.871 222 G HN 0.745 nan 8.290 nan 0.000 0.543 223 S N -1.195 114.346 115.700 -0.265 0.000 2.671 223 S HA 0.818 5.288 4.470 0.000 0.000 0.299 223 S C -0.203 174.314 174.600 -0.139 0.000 1.116 223 S CA 0.247 58.331 58.200 -0.192 0.000 0.912 223 S CB 2.120 65.242 63.200 -0.130 0.000 1.130 223 S HN 1.953 nan 8.310 nan 0.000 0.501 224 M N 1.932 121.522 119.600 -0.016 0.000 2.336 224 M HA 0.784 5.264 4.480 0.000 0.000 0.342 224 M C -1.082 175.131 176.300 -0.146 0.000 1.128 224 M CA -0.381 54.910 55.300 -0.016 0.000 1.016 224 M CB 1.675 34.377 32.600 0.170 0.000 1.665 224 M HN 0.958 nan 8.290 nan 0.000 0.445 225 A N 4.872 127.526 122.820 -0.277 0.000 2.357 225 A HA 0.745 5.065 4.320 0.000 0.000 0.295 225 A C -1.740 175.866 177.584 0.036 0.000 1.121 225 A CA -0.542 51.450 52.037 -0.075 0.000 0.742 225 A CB 0.435 19.430 19.000 -0.010 0.000 1.181 225 A HN 0.809 nan 8.150 nan 0.000 0.454 226 F N 1.631 121.849 119.950 0.448 0.000 2.425 226 F HA 0.840 5.367 4.527 0.000 0.000 0.331 226 F C 0.842 176.796 175.800 0.257 0.000 1.085 226 F CA -0.365 57.830 58.000 0.326 0.000 1.028 226 F CB 1.805 40.937 39.000 0.221 0.000 1.177 226 F HN 0.802 nan 8.300 nan 0.000 0.487 227 R N 1.279 121.901 120.500 0.203 0.000 2.716 227 R HA 0.681 5.021 4.340 0.000 0.000 0.271 227 R C -2.164 174.111 176.300 -0.040 0.000 1.028 227 R CA -0.871 55.226 56.100 -0.005 0.000 0.883 227 R CB 1.250 31.227 30.300 -0.539 0.000 1.250 227 R HN 0.652 nan 8.270 nan 0.000 0.465 228 I N 2.255 122.803 120.570 -0.036 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 0.031 0.000 0.985 228 I CA -0.824 60.446 61.300 -0.050 0.000 1.260 228 I CB 2.092 40.031 38.000 -0.101 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 0.062 0.000 2.878 229 V HA -0.073 4.047 4.120 0.000 0.000 0.250 229 V C 0.688 176.897 176.094 0.192 0.000 1.075 229 V CA 0.658 63.064 62.300 0.176 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 1.276 120.009 118.700 0.055 0.000 2.441 230 N HA 0.061 4.801 4.740 0.000 0.000 0.251 230 N C 0.281 175.759 175.510 -0.053 0.000 1.242 230 N CA 0.152 53.207 53.050 0.009 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 0.543 120.733 120.200 -0.018 0.000 2.405 231 E HA 0.027 4.377 4.350 0.000 0.000 0.253 231 E C -0.119 176.378 176.600 -0.172 0.000 1.257 231 E CA -0.230 56.125 56.400 -0.075 0.000 0.960 231 E CB 0.156 29.828 29.700 -0.046 0.000 1.077 231 E HN 0.718 nan 8.360 nan 0.000 0.512 232 H N -1.274 117.693 119.070 -0.171 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 55.341 56.048 -0.190 0.000 1.352 232 H CB 0.704 30.343 29.762 -0.205 0.000 1.461 232 H HN 0.106 nan 8.280 nan 0.000 0.533 233 D N 1.573 121.868 120.400 -0.174 0.000 2.506 233 D HA -0.020 4.620 4.640 0.000 0.000 0.272 233 D C 1.129 177.347 176.300 -0.137 0.000 1.214 233 D CA -0.534 53.342 54.000 -0.207 0.000 1.067 233 D CB 0.856 41.449 40.800 -0.345 0.000 1.117 233 D HN 0.901 nan 8.370 nan 0.000 0.578 234 E N -0.256 119.840 120.200 -0.173 0.000 2.106 234 E HA -0.126 4.224 4.350 0.000 0.000 0.192 234 E C 0.607 177.120 176.600 -0.146 0.000 0.984 234 E CA 0.757 57.107 56.400 -0.084 0.000 0.806 234 E CB 0.128 29.814 29.700 -0.024 0.000 0.750 234 E HN 0.496 nan 8.360 nan 0.000 0.458 235 H N -0.400 118.602 119.070 -0.114 0.000 2.497 235 H HA 0.430 4.986 4.556 0.000 0.000 0.331 235 H C -0.333 174.937 175.328 -0.096 0.000 1.457 235 H CA -0.676 55.299 56.048 -0.122 0.000 1.459 235 H CB 0.518 30.174 29.762 -0.177 0.000 1.728 235 H HN -0.147 nan 8.280 nan 0.000 0.691 236 K N 0.004 120.469 120.400 0.108 0.000 2.156 236 K HA 0.345 4.665 4.320 0.000 0.000 0.250 236 K C -1.174 175.491 176.600 0.108 0.000 0.955 236 K CA -0.570 55.730 56.287 0.021 0.000 0.855 236 K CB 1.490 33.979 32.500 -0.018 0.000 1.101 236 K HN 0.694 nan 8.250 nan 0.000 0.434 237 T N 3.237 117.813 114.554 0.037 0.000 2.928 237 T HA 0.347 4.697 4.350 0.000 0.000 0.296 237 T C -1.232 173.456 174.700 -0.019 0.000 1.000 237 T CA -0.686 61.440 62.100 0.042 0.000 0.989 237 T CB 0.904 69.811 68.868 0.066 0.000 1.005 237 T HN 0.279 nan 8.240 nan 0.000 0.442 238 L N 3.600 124.808 121.223 -0.026 0.000 2.275 238 L HA 0.599 4.939 4.340 0.000 0.000 0.288 238 L C -0.332 176.511 176.870 -0.045 0.000 1.046 238 L CA -0.314 54.499 54.840 -0.044 0.000 0.805 238 L CB 1.413 43.445 42.059 -0.045 0.000 1.193 238 L HN 0.420 nan 8.230 nan 0.000 0.426 239 V N 3.793 123.672 119.914 -0.057 0.000 2.448 239 V HA 0.486 4.606 4.120 0.000 0.000 0.295 239 V C -0.195 175.847 176.094 -0.086 0.000 1.025 239 V CA -0.923 61.340 62.300 -0.062 0.000 0.859 239 V CB 1.891 33.676 31.823 -0.063 0.000 0.988 239 V HN 0.678 nan 8.190 nan 0.000 0.431 240 K N 5.222 125.569 120.400 -0.087 0.000 2.323 240 K HA 0.654 4.974 4.320 0.000 0.000 0.259 240 K C -1.209 175.302 176.600 -0.149 0.000 0.947 240 K CA -0.471 55.739 56.287 -0.127 0.000 0.819 240 K CB 1.340 33.776 32.500 -0.106 0.000 1.109 240 K HN 0.630 nan 8.250 nan 0.000 0.429 241 I N 4.520 124.934 120.570 -0.259 0.000 2.336 241 I HA 0.341 4.511 4.170 0.000 0.000 0.292 241 I C -0.047 175.870 176.117 -0.334 0.000 0.991 241 I CA -0.742 60.365 61.300 -0.321 0.000 1.227 241 I CB 1.470 39.067 38.000 -0.672 0.000 1.366 241 I HN 0.498 nan 8.210 nan 0.000 0.466 242 R N 5.185 125.572 120.500 -0.189 0.000 2.360 242 R HA 0.547 4.887 4.340 0.000 0.000 0.318 242 R C -1.222 174.947 176.300 -0.219 0.000 0.950 242 R CA -0.676 55.274 56.100 -0.249 0.000 0.837 242 R CB 2.107 32.332 30.300 -0.126 0.000 1.165 242 R HN 0.336 nan 8.270 nan 0.000 0.458 243 V N 4.952 124.675 119.914 -0.319 0.000 2.383 243 V HA 0.285 4.405 4.120 0.000 0.000 0.275 243 V C -0.676 175.273 176.094 -0.242 0.000 1.036 243 V CA -0.535 61.700 62.300 -0.108 0.000 0.889 243 V CB 0.625 32.393 31.823 -0.093 0.000 0.985 243 V HN 0.572 nan 8.190 nan 0.000 0.459 244 Y N 3.464 123.827 120.300 0.105 0.000 2.387 244 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 244 Y C 0.295 176.219 175.900 0.040 0.000 1.067 244 Y CA -0.541 57.590 58.100 0.052 0.000 1.114 244 Y CB 1.324 39.771 38.460 -0.022 0.000 1.208 244 Y HN 0.630 nan 8.280 nan 0.000 0.458 245 H N 3.794 122.839 119.070 -0.042 0.000 2.589 245 H HA 0.514 5.070 4.556 0.000 0.000 0.351 245 H C -1.459 173.694 175.328 -0.291 0.000 1.074 245 H CA -0.975 54.864 56.048 -0.350 0.000 1.203 245 H CB 1.561 31.102 29.762 -0.370 0.000 1.558 245 H HN 0.817 nan 8.280 nan 0.000 0.522 246 R N 3.533 123.518 120.500 -0.859 0.000 2.439 246 R HA 0.583 4.923 4.340 0.000 0.000 0.310 246 R C -1.123 174.681 176.300 -0.827 0.000 0.955 246 R CA -0.726 55.010 56.100 -0.607 0.000 0.853 246 R CB 1.197 31.266 30.300 -0.385 0.000 1.171 246 R HN 0.668 nan 8.270 nan 0.000 0.449 247 A N 4.764 127.201 122.820 -0.640 0.000 2.409 247 A HA 0.327 4.647 4.320 0.000 0.000 0.262 247 A C -0.666 176.692 177.584 -0.376 0.000 1.113 247 A CA -0.317 51.356 52.037 -0.607 0.000 0.790 247 A CB 0.315 18.777 19.000 -0.896 0.000 1.046 247 A HN 0.793 nan 8.150 nan 0.000 0.496 248 K N 1.460 121.674 120.400 -0.309 0.000 2.422 248 K HA 0.609 4.930 4.320 0.000 0.000 0.251 248 K C -0.907 175.443 176.600 -0.418 0.000 0.933 248 K CA -0.913 55.104 56.287 -0.451 0.000 0.798 248 K CB 1.129 33.254 32.500 -0.626 0.000 1.238 248 K HN 0.848 nan 8.250 nan 0.000 0.428 249 H N -0.977 118.107 119.070 0.023 0.000 2.960 249 H HA -0.112 4.444 4.556 0.000 0.000 0.325 249 H C -0.725 174.633 175.328 0.050 0.000 1.301 249 H CA -0.122 55.944 56.048 0.030 0.000 1.190 249 H CB -1.655 28.134 29.762 0.044 0.000 1.462 249 H HN 0.317 nan 8.280 nan 0.000 0.442 250 V N 0.799 120.777 119.914 0.107 0.000 2.686 250 V HA 0.177 4.297 4.120 0.000 0.000 0.295 250 V C 0.777 176.838 176.094 -0.056 0.000 1.055 250 V CA 0.313 62.664 62.300 0.085 0.000 1.050 250 V CB 1.701 33.531 31.823 0.012 0.000 0.984 250 V HN 0.452 nan 8.190 nan 0.000 0.482 251 E N 2.128 122.251 120.200 -0.129 0.000 2.278 251 E HA 0.702 5.052 4.350 0.000 0.000 0.272 251 E C -1.030 175.140 176.600 -0.717 0.000 0.890 251 E CA -0.492 55.613 56.400 -0.492 0.000 0.770 251 E CB 1.895 31.312 29.700 -0.472 0.000 1.212 251 E HN 0.881 nan 8.360 nan 0.000 0.415 252 A N 4.519 126.795 122.820 -0.906 0.000 2.371 252 A HA 0.696 5.016 4.320 0.000 0.000 0.311 252 A C -1.513 175.723 177.584 -0.581 0.000 1.068 252 A CA -0.648 50.979 52.037 -0.682 0.000 0.744 252 A CB 1.050 19.333 19.000 -1.195 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 -0.292 176.375 176.519 0.246 0.000 1.085 253 W CA -0.786 56.670 57.345 0.184 0.000 1.198 253 W CB 1.143 30.757 29.460 0.257 0.000 1.423 253 W HN 0.589 nan 8.180 nan 0.000 0.532 254 I N 1.658 122.481 120.570 0.423 0.000 7.874 254 I HA -0.216 3.954 4.170 0.000 0.000 0.126 254 I C -2.196 174.065 176.117 0.240 0.000 1.833 254 I CA -0.291 61.176 61.300 0.280 0.000 2.070 254 I CB -1.857 36.272 38.000 0.216 0.000 3.702 254 I HN -0.039 nan 8.210 nan 0.000 0.179 255 P HA 0.293 nan 4.420 nan 0.000 0.269 255 P C -0.158 177.146 177.300 0.008 0.000 1.215 255 P CA 0.191 63.360 63.100 0.115 0.000 0.780 255 P CB 0.833 32.589 31.700 0.093 0.000 0.898 256 R N 0.773 121.229 120.500 -0.073 0.000 2.905 256 R HA 0.801 5.141 4.340 0.000 0.000 0.260 256 R C -0.551 175.686 176.300 -0.105 0.000 1.086 256 R CA -1.340 54.699 56.100 -0.101 0.000 0.978 256 R CB 0.707 30.911 30.300 -0.161 0.000 1.215 256 R HN 0.373 nan 8.270 nan 0.000 0.480 257 A N 1.866 124.625 122.820 -0.101 0.000 2.511 257 A HA 0.334 4.654 4.320 0.000 0.000 0.242 257 A C -1.890 175.649 177.584 -0.075 0.000 1.069 257 A CA -0.892 51.096 52.037 -0.082 0.000 0.763 257 A CB -0.655 18.296 19.000 -0.082 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 -0.123 177.158 177.300 -0.031 0.000 1.230 258 P CA -0.474 62.607 63.100 -0.033 0.000 0.788 258 P CB 0.396 32.080 31.700 -0.026 0.000 0.949 259 R N 0.932 121.429 120.500 -0.006 0.000 2.449 259 R HA 0.258 4.598 4.340 0.000 0.000 0.296 259 R C 0.820 177.053 176.300 -0.112 0.000 1.047 259 R CA 0.184 56.247 56.100 -0.062 0.000 1.018 259 R CB 0.132 30.360 30.300 -0.120 0.000 0.962 259 R HN 0.584 nan 8.270 nan 0.000 0.428 260 A N 5.907 128.637 122.820 -0.150 0.000 1.938 260 A HA 0.204 4.524 4.320 0.000 0.000 0.207 260 A C 0.570 178.045 177.584 -0.182 0.000 1.292 260 A CA 0.101 52.051 52.037 -0.145 0.000 0.700 260 A CB 0.080 18.994 19.000 -0.143 0.000 0.947 260 A HN 0.558 nan 8.150 nan 0.000 0.476 261 L N 0.821 121.895 121.223 -0.248 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 -0.240 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 0.090 nan 4.420 nan 0.000 0.272 262 P C -1.379 175.853 177.300 -0.114 0.000 1.240 262 P CA -0.057 62.978 63.100 -0.108 0.000 0.791 262 P CB 0.391 32.096 31.700 0.008 0.000 0.978 263 Y N -0.552 119.796 120.300 0.079 0.000 2.376 263 Y HA 0.286 4.836 4.550 0.000 0.000 0.325 263 Y C 1.972 177.918 175.900 0.077 0.000 1.199 263 Y CA 0.234 58.385 58.100 0.085 0.000 1.206 263 Y CB 1.455 39.953 38.460 0.063 0.000 1.229 263 Y HN 0.404 nan 8.280 nan 0.000 0.480 264 T N -3.570 111.141 114.554 0.262 0.000 3.010 264 T HA 0.225 4.575 4.350 0.000 0.000 0.252 264 T C 0.222 174.999 174.700 0.128 0.000 0.963 264 T CA 0.097 62.292 62.100 0.158 0.000 0.952 264 T CB 0.314 69.252 68.868 0.117 0.000 1.182 264 T HN 0.396 nan 8.240 nan 0.000 0.495 265 S N -0.304 115.476 115.700 0.133 0.000 2.546 265 S HA 0.665 5.135 4.470 0.000 0.000 0.274 265 S C -1.106 173.519 174.600 0.041 0.000 1.121 265 S CA -0.872 57.375 58.200 0.079 0.000 0.887 265 S CB 1.243 64.491 63.200 0.079 0.000 1.094 265 S HN 0.403 nan 8.310 nan 0.000 0.474 266 I N 3.482 124.055 120.570 0.006 0.000 2.587 266 I HA 0.313 4.483 4.170 0.000 0.000 0.284 266 I C 1.475 177.571 176.117 -0.036 0.000 1.134 266 I CA 1.592 62.869 61.300 -0.039 0.000 1.410 266 I CB 0.494 38.472 38.000 -0.036 0.000 1.392 266 I HN 1.084 nan 8.210 nan 0.000 0.545 267 G N 5.066 113.825 108.800 -0.070 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 0.182 175.059 174.900 -0.038 0.000 0.979 267 G CA -0.202 44.852 45.100 -0.078 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 0.025 0.000 2.854 268 R HA 0.715 5.055 4.340 0.000 0.000 0.271 268 R C 1.003 177.394 176.300 0.151 0.000 0.996 268 R CA -0.129 56.016 56.100 0.076 0.000 0.961 268 R CB 0.333 30.690 30.300 0.095 0.000 1.182 268 R HN 0.458 nan 8.270 nan 0.000 0.479 269 T N -2.529 112.146 114.554 0.202 0.000 3.113 269 T HA 0.000 4.350 4.350 0.000 0.000 0.256 269 T C 0.309 175.172 174.700 0.273 0.000 1.131 269 T CA -0.261 62.010 62.100 0.286 0.000 1.074 269 T CB -0.312 68.753 68.868 0.329 0.000 0.944 269 T HN 0.462 nan 8.240 nan 0.000 0.516 270 N N 3.068 121.889 118.700 0.201 0.000 2.293 270 N HA 0.080 4.820 4.740 0.000 0.000 0.253 270 N C -0.455 175.173 175.510 0.197 0.000 1.248 270 N CA 0.242 53.369 53.050 0.128 0.000 0.845 270 N CB -0.010 38.514 38.487 0.061 0.000 1.073 270 N HN 0.713 nan 8.380 nan 0.000 0.464 271 Y N -0.872 119.461 120.300 0.055 0.000 2.549 271 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 271 Y C -2.481 173.437 175.900 0.030 0.000 1.053 271 Y CA -2.764 55.350 58.100 0.025 0.000 1.105 271 Y CB 0.340 38.796 38.460 -0.007 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 -1.254 176.094 177.300 0.081 0.000 1.228 272 P CA -0.497 62.656 63.100 0.088 0.000 0.786 272 P CB 1.369 33.126 31.700 0.096 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 -0.688 174.857 175.510 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 1.095 70.034 68.868 0.119 0.000 1.223 275 T HN 0.315 nan 8.240 nan 0.000 0.585 276 E N 0.895 121.107 120.200 0.020 0.000 2.249 276 E HA 0.433 4.783 4.350 0.000 0.000 0.263 276 E C -2.446 174.151 176.600 -0.005 0.000 0.950 276 E CA -2.164 54.241 56.400 0.008 0.000 0.827 276 E CB 1.130 30.833 29.700 0.005 0.000 1.220 276 E HN 0.408 nan 8.360 nan 0.000 0.411 277 P HA -0.085 nan 4.420 nan 0.000 0.262 277 P C 0.191 177.477 177.300 -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 32.275 31.700 -0.011 0.000 0.795 278 V N 4.029 123.920 119.914 -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 32.925 32.500 -0.007 0.000 0.901 280 K HN 0.449 nan 8.250 nan 0.000 0.475 281 K N 3.968 124.363 120.400 -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 2.050 110.838 108.800 -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 0.000 120.297 120.300 -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