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 1qvg_1_L DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 R N 0.986 121.519 120.500 0.054 0.000 2.583 2 R HA 0.275 4.615 4.340 0.000 0.000 0.274 2 R C 0.937 177.302 176.300 0.109 0.000 0.998 2 R CA 0.936 57.069 56.100 0.054 0.000 1.081 2 R CB 0.301 30.612 30.300 0.019 0.000 0.940 2 R HN 0.934 nan 8.270 nan 0.000 0.413 3 S N 1.708 117.462 115.700 0.090 0.000 2.603 3 S HA 0.228 4.698 4.470 0.000 0.000 0.268 3 S C 1.265 175.950 174.600 0.142 0.000 1.317 3 S CA -0.347 57.895 58.200 0.071 0.000 1.012 3 S CB 1.793 65.054 63.200 0.101 0.000 0.926 3 S HN 0.674 nan 8.310 nan 0.000 0.539 4 A N 1.284 124.079 122.820 -0.042 0.000 1.933 4 A HA 0.005 4.325 4.320 0.000 0.000 0.218 4 A C 1.778 179.458 177.584 0.159 0.000 1.175 4 A CA 1.302 53.343 52.037 0.007 0.000 0.628 4 A CB -1.393 17.466 19.000 -0.234 0.000 0.814 4 A HN 0.938 nan 8.150 nan 0.000 0.444 5 Y N 1.170 121.563 120.300 0.155 0.000 2.053 5 Y HA -0.298 4.252 4.550 0.000 0.000 0.277 5 Y C 3.105 179.069 175.900 0.107 0.000 1.159 5 Y CA 1.527 59.690 58.100 0.105 0.000 1.125 5 Y CB -0.549 37.943 38.460 0.053 0.000 0.969 5 Y HN 0.501 nan 8.280 nan 0.000 0.492 6 S N -0.333 115.503 115.700 0.226 0.000 2.461 6 S HA -0.310 4.160 4.470 0.000 0.000 0.249 6 S C 1.409 175.959 174.600 -0.084 0.000 1.012 6 S CA 1.720 59.938 58.200 0.030 0.000 0.982 6 S CB -1.042 62.111 63.200 -0.078 0.000 0.764 6 S HN 0.514 nan 8.310 nan 0.000 0.506 7 Y N 1.157 121.502 120.300 0.075 0.000 2.269 7 Y HA 0.308 4.858 4.550 0.000 0.000 0.294 7 Y C 2.370 178.326 175.900 0.094 0.000 1.120 7 Y CA 0.449 58.586 58.100 0.062 0.000 1.159 7 Y CB -0.332 38.150 38.460 0.037 0.000 1.024 7 Y HN 0.222 nan 8.280 nan 0.000 0.532 8 I N -0.098 120.638 120.570 0.277 0.000 2.208 8 I HA -0.360 3.810 4.170 0.000 0.000 0.245 8 I C 2.610 178.884 176.117 0.261 0.000 1.097 8 I CA 1.609 63.064 61.300 0.258 0.000 1.363 8 I CB -0.385 37.743 38.000 0.213 0.000 1.051 8 I HN 0.158 nan 8.210 nan 0.000 0.413 9 R N 1.019 121.615 120.500 0.159 0.000 2.062 9 R HA -0.225 4.115 4.340 0.000 0.000 0.231 9 R C 2.318 178.695 176.300 0.128 0.000 1.136 9 R CA 1.760 57.930 56.100 0.117 0.000 0.948 9 R CB -0.157 30.170 30.300 0.046 0.000 0.845 9 R HN 0.123 nan 8.270 nan 0.000 0.430 10 E N 0.418 120.655 120.200 0.061 0.000 2.086 10 E HA -0.214 4.136 4.350 0.000 0.000 0.200 10 E C 1.676 178.311 176.600 0.058 0.000 1.012 10 E CA 2.022 58.436 56.400 0.024 0.000 0.812 10 E CB -0.327 29.342 29.700 -0.052 0.000 0.743 10 E HN 0.474 nan 8.360 nan 0.000 0.453 11 A N -0.700 122.175 122.820 0.091 0.000 1.902 11 A HA -0.160 4.160 4.320 0.000 0.000 0.217 11 A C 1.997 179.557 177.584 -0.040 0.000 1.181 11 A CA 1.474 53.525 52.037 0.024 0.000 0.623 11 A CB -1.150 17.869 19.000 0.031 0.000 0.818 11 A HN 0.496 nan 8.150 nan 0.000 0.443 12 W N 0.321 121.625 121.300 0.007 0.000 2.825 12 W HA 0.083 4.743 4.660 0.000 0.000 0.243 12 W C 2.003 178.526 176.519 0.007 0.000 1.293 12 W CA 0.925 58.274 57.345 0.008 0.000 1.403 12 W CB 0.130 29.589 29.460 -0.002 0.000 1.134 12 W HN 0.283 nan 8.180 nan 0.000 0.666 13 K N 0.236 120.729 120.400 0.155 0.000 2.147 13 K HA -0.063 4.257 4.320 0.000 0.000 0.205 13 K C 0.544 177.179 176.600 0.058 0.000 1.049 13 K CA 0.942 57.289 56.287 0.101 0.000 0.936 13 K CB -0.080 32.454 32.500 0.057 0.000 0.722 13 K HN 0.068 nan 8.250 nan 0.000 0.446 14 R N 0.746 121.250 120.500 0.007 0.000 2.629 14 R HA 0.136 4.476 4.340 0.000 0.000 0.277 14 R C -2.284 173.955 176.300 -0.102 0.000 1.637 14 R CA -1.100 54.984 56.100 -0.027 0.000 1.663 14 R CB 0.925 31.207 30.300 -0.029 0.000 1.228 14 R HN 0.003 nan 8.270 nan 0.000 0.632 15 P HA -0.160 nan 4.420 nan 0.000 0.234 15 P C 0.070 177.242 177.300 -0.214 0.000 1.162 15 P CA 1.062 63.975 63.100 -0.313 0.000 0.759 15 P CB 0.287 31.814 31.700 -0.289 0.000 0.813 16 K N -0.774 119.555 120.400 -0.117 0.000 2.387 16 K HA 0.145 4.465 4.320 0.000 0.000 0.203 16 K C 0.489 177.038 176.600 -0.085 0.000 1.030 16 K CA -0.046 56.193 56.287 -0.080 0.000 1.099 16 K CB 0.672 33.154 32.500 -0.030 0.000 0.863 16 K HN 0.198 nan 8.250 nan 0.000 0.529 17 E N 0.316 120.453 120.200 -0.106 0.000 2.235 17 E HA 0.305 4.655 4.350 0.000 0.000 0.265 17 E C 0.709 177.242 176.600 -0.111 0.000 0.940 17 E CA -0.337 56.009 56.400 -0.091 0.000 0.819 17 E CB 1.387 31.045 29.700 -0.070 0.000 1.206 17 E HN 0.176 nan 8.360 nan 0.000 0.409 18 G N 1.799 110.543 108.800 -0.094 0.000 2.596 18 G HA2 -0.416 3.544 3.960 0.000 0.000 0.334 18 G HA3 -0.416 3.544 3.960 0.000 0.000 0.334 18 G C 0.946 175.771 174.900 -0.124 0.000 1.351 18 G CA 1.027 46.069 45.100 -0.096 0.000 0.965 18 G HN 0.608 nan 8.290 nan 0.000 0.533 19 Q N -0.770 118.961 119.800 -0.115 0.000 2.014 19 Q HA -0.152 4.188 4.340 0.000 0.000 0.207 19 Q C 2.792 178.685 176.000 -0.179 0.000 0.993 19 Q CA 1.816 57.540 55.803 -0.132 0.000 0.850 19 Q CB -0.161 28.522 28.738 -0.093 0.000 0.916 19 Q HN 0.607 nan 8.270 nan 0.000 0.417 20 I N 0.428 120.878 120.570 -0.199 0.000 2.423 20 I HA -0.294 3.876 4.170 0.000 0.000 0.254 20 I C 2.078 178.020 176.117 -0.291 0.000 1.151 20 I CA 0.965 62.092 61.300 -0.287 0.000 1.421 20 I CB -0.132 37.593 38.000 -0.458 0.000 1.079 20 I HN 0.176 nan 8.210 nan 0.000 0.431 21 A N 0.140 122.821 122.820 -0.231 0.000 1.877 21 A HA -0.285 4.035 4.320 0.000 0.000 0.216 21 A C 2.282 179.768 177.584 -0.163 0.000 1.186 21 A CA 1.928 53.857 52.037 -0.179 0.000 0.620 21 A CB -0.650 18.264 19.000 -0.143 0.000 0.822 21 A HN 0.601 nan 8.150 nan 0.000 0.443 22 E N -0.472 119.594 120.200 -0.224 0.000 2.274 22 E HA -0.043 4.307 4.350 0.000 0.000 0.194 22 E C 1.856 178.164 176.600 -0.487 0.000 0.996 22 E CA 0.333 56.544 56.400 -0.315 0.000 0.840 22 E CB -0.124 29.363 29.700 -0.354 0.000 0.772 22 E HN 0.627 nan 8.360 nan 0.000 0.491 23 L N 0.127 121.128 121.223 -0.370 0.000 2.056 23 L HA -0.175 4.165 4.340 0.000 0.000 0.207 23 L C 2.496 179.211 176.870 -0.258 0.000 1.078 23 L CA 0.679 55.326 54.840 -0.321 0.000 0.749 23 L CB -0.261 41.672 42.059 -0.210 0.000 0.901 23 L HN 0.315 nan 8.230 nan 0.000 0.433 24 M N -1.392 118.068 119.600 -0.234 0.000 2.067 24 M HA -0.270 4.210 4.480 0.000 0.000 0.260 24 M C 2.113 178.315 176.300 -0.164 0.000 1.069 24 M CA 1.728 56.878 55.300 -0.251 0.000 1.117 24 M CB -1.587 30.918 32.600 -0.157 0.000 1.334 24 M HN 0.382 nan 8.290 nan 0.000 0.407 25 W N 1.085 122.261 121.300 -0.206 0.000 2.308 25 W HA -0.245 4.415 4.660 0.000 0.000 0.301 25 W C 2.316 178.811 176.519 -0.041 0.000 1.220 25 W CA 2.206 59.491 57.345 -0.100 0.000 1.240 25 W CB -0.486 28.939 29.460 -0.059 0.000 1.142 25 W HN 0.410 nan 8.180 nan 0.000 0.521 26 H N -1.154 117.940 119.070 0.041 0.000 2.268 26 H HA -0.049 4.507 4.556 0.000 0.000 0.304 26 H C 2.419 177.529 175.328 -0.363 0.000 1.064 26 H CA 1.300 57.284 56.048 -0.106 0.000 1.316 26 H CB -0.231 29.515 29.762 -0.026 0.000 1.386 26 H HN -0.009 nan 8.280 nan 0.000 0.496 27 R N 0.700 120.985 120.500 -0.359 0.000 2.122 27 R HA -0.196 4.144 4.340 0.000 0.000 0.236 27 R C 2.555 178.218 176.300 -1.062 0.000 1.129 27 R CA 1.986 57.582 56.100 -0.841 0.000 0.925 27 R CB -0.404 29.098 30.300 -1.330 0.000 0.850 27 R HN 0.293 nan 8.270 nan 0.000 0.431 28 M N 0.667 119.628 119.600 -1.065 0.000 2.153 28 M HA -0.353 4.127 4.480 0.000 0.000 0.253 28 M C 2.368 178.453 176.300 -0.358 0.000 1.081 28 M CA 1.824 56.715 55.300 -0.682 0.000 1.076 28 M CB -0.501 31.879 32.600 -0.368 0.000 1.350 28 M HN 0.303 nan 8.290 nan 0.000 0.401 29 Q N -0.216 119.360 119.800 -0.372 0.000 2.096 29 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 29 Q C 1.823 177.725 176.000 -0.163 0.000 0.982 29 Q CA 1.581 57.224 55.803 -0.267 0.000 0.850 29 Q CB -0.109 28.418 28.738 -0.352 0.000 0.901 29 Q HN 0.616 nan 8.270 nan 0.000 0.422 30 E N -0.754 119.329 120.200 -0.194 0.000 2.158 30 E HA -0.137 4.213 4.350 0.000 0.000 0.191 30 E C 1.640 178.282 176.600 0.070 0.000 0.982 30 E CA 0.414 56.772 56.400 -0.070 0.000 0.823 30 E CB 0.057 29.707 29.700 -0.083 0.000 0.766 30 E HN 0.408 nan 8.360 nan 0.000 0.468 31 W N 1.341 122.503 121.300 -0.231 0.000 2.358 31 W HA -0.076 4.584 4.660 0.000 0.000 0.303 31 W C 1.927 178.387 176.519 -0.098 0.000 1.208 31 W CA 0.684 57.853 57.345 -0.292 0.000 1.274 31 W CB -0.662 28.326 29.460 -0.786 0.000 1.138 31 W HN 0.020 nan 8.180 nan 0.000 0.515 32 R N 0.153 120.753 120.500 0.166 0.000 2.328 32 R HA -0.082 4.258 4.340 0.000 0.000 0.207 32 R C 1.153 177.550 176.300 0.161 0.000 1.056 32 R CA 0.848 57.057 56.100 0.182 0.000 1.016 32 R CB -0.293 30.110 30.300 0.172 0.000 0.872 32 R HN 0.127 nan 8.270 nan 0.000 0.471 33 N N 0.233 119.003 118.700 0.116 0.000 2.184 33 N HA 0.034 4.774 4.740 0.000 0.000 0.206 33 N C -0.227 175.339 175.510 0.093 0.000 1.151 33 N CA 0.247 53.350 53.050 0.089 0.000 0.878 33 N CB 0.671 39.188 38.487 0.050 0.000 1.014 33 N HN 0.308 nan 8.380 nan 0.000 0.512 34 E N 1.458 121.728 120.200 0.117 0.000 2.322 34 E HA 0.253 4.603 4.350 0.000 0.000 0.257 34 E C -1.893 174.773 176.600 0.109 0.000 1.155 34 E CA -1.489 54.972 56.400 0.101 0.000 0.936 34 E CB 0.447 30.204 29.700 0.095 0.000 1.130 34 E HN 0.095 nan 8.360 nan 0.000 0.465 35 P HA 0.062 nan 4.420 nan 0.000 0.297 35 P C -0.105 177.250 177.300 0.092 0.000 1.303 35 P CA -0.072 63.074 63.100 0.076 0.000 0.753 35 P CB 0.484 32.212 31.700 0.046 0.000 1.281 36 A N -0.361 122.500 122.820 0.067 0.000 1.897 36 A HA 0.083 4.403 4.320 0.000 0.000 0.215 36 A C 0.993 178.611 177.584 0.056 0.000 1.181 36 A CA 1.321 53.397 52.037 0.064 0.000 0.620 36 A CB -0.785 18.235 19.000 0.034 0.000 0.821 36 A HN 0.331 nan 8.150 nan 0.000 0.443 37 V N 0.562 120.500 119.914 0.040 0.000 2.349 37 V HA 0.461 4.581 4.120 0.000 0.000 0.284 37 V C -0.999 175.134 176.094 0.065 0.000 1.014 37 V CA -0.476 61.855 62.300 0.053 0.000 0.826 37 V CB 1.302 33.147 31.823 0.037 0.000 1.009 37 V HN 0.062 nan 8.190 nan 0.000 0.431 38 V N 5.782 125.734 119.914 0.064 0.000 2.444 38 V HA 0.474 4.594 4.120 0.000 0.000 0.294 38 V C 0.349 176.490 176.094 0.079 0.000 1.022 38 V CA -0.714 61.625 62.300 0.065 0.000 0.850 38 V CB 1.932 33.769 31.823 0.023 0.000 0.992 38 V HN 0.923 nan 8.190 nan 0.000 0.426 39 R N 5.984 126.571 120.500 0.145 0.000 2.643 39 R HA 0.521 4.861 4.340 0.000 0.000 0.270 39 R C -0.578 175.747 176.300 0.041 0.000 1.061 39 R CA -0.099 56.062 56.100 0.101 0.000 1.107 39 R CB 0.616 31.010 30.300 0.156 0.000 0.999 39 R HN 0.780 nan 8.270 nan 0.000 0.460 40 I N 0.119 120.692 120.570 0.004 0.000 2.569 40 I HA 0.283 4.453 4.170 0.000 0.000 0.290 40 I C 0.313 176.438 176.117 0.014 0.000 1.088 40 I CA -0.904 60.404 61.300 0.014 0.000 1.047 40 I CB 2.415 40.418 38.000 0.005 0.000 1.237 40 I HN 0.710 nan 8.210 nan 0.000 0.421 41 E N 2.910 123.129 120.200 0.031 0.000 2.118 41 E HA -0.055 4.295 4.350 0.000 0.000 0.195 41 E C 0.064 176.697 176.600 0.055 0.000 0.992 41 E CA 1.211 57.636 56.400 0.041 0.000 0.804 41 E CB 0.346 30.072 29.700 0.044 0.000 0.741 41 E HN 0.457 nan 8.360 nan 0.000 0.458 42 R N 0.163 120.686 120.500 0.039 0.000 2.686 42 R HA 0.351 4.691 4.340 0.000 0.000 0.283 42 R C -2.695 173.585 176.300 -0.034 0.000 0.978 42 R CA -2.399 53.714 56.100 0.021 0.000 0.897 42 R CB 1.214 31.543 30.300 0.047 0.000 1.192 42 R HN -0.091 nan 8.270 nan 0.000 0.457 43 P HA 0.106 nan 4.420 nan 0.000 0.268 43 P C 0.407 177.684 177.300 -0.037 0.000 1.204 43 P CA 0.089 63.104 63.100 -0.143 0.000 0.768 43 P CB 0.619 32.078 31.700 -0.401 0.000 0.842 44 T N 2.083 116.670 114.554 0.055 0.000 2.995 44 T HA -0.042 4.308 4.350 0.000 0.000 0.269 44 T C 0.700 175.395 174.700 -0.010 0.000 1.091 44 T CA 1.126 63.288 62.100 0.103 0.000 1.128 44 T CB -0.171 68.844 68.868 0.244 0.000 0.891 44 T HN 0.352 nan 8.240 nan 0.000 0.492 45 R N 1.073 121.434 120.500 -0.232 0.000 2.587 45 R HA 0.393 4.733 4.340 0.000 0.000 0.283 45 R C 0.852 176.897 176.300 -0.425 0.000 1.472 45 R CA -0.222 55.592 56.100 -0.477 0.000 1.578 45 R CB 0.288 29.984 30.300 -1.008 0.000 1.130 45 R HN 0.201 nan 8.270 nan 0.000 0.602 46 L N 1.856 122.951 121.223 -0.214 0.000 1.997 46 L HA -0.341 3.999 4.340 0.000 0.000 0.216 46 L C 2.070 178.773 176.870 -0.278 0.000 1.074 46 L CA 2.214 56.938 54.840 -0.193 0.000 0.763 46 L CB -0.169 41.896 42.059 0.010 0.000 0.890 46 L HN 0.652 nan 8.230 nan 0.000 0.434 47 D N -0.837 119.427 120.400 -0.226 0.000 2.103 47 D HA -0.297 4.343 4.640 0.000 0.000 0.190 47 D C 2.079 178.198 176.300 -0.302 0.000 0.997 47 D CA 1.203 55.038 54.000 -0.275 0.000 0.833 47 D CB -0.589 40.154 40.800 -0.097 0.000 0.961 47 D HN 0.213 nan 8.370 nan 0.000 0.447 48 R N 1.212 121.483 120.500 -0.380 0.000 2.115 48 R HA -0.124 4.216 4.340 0.000 0.000 0.239 48 R C 2.579 178.655 176.300 -0.372 0.000 1.133 48 R CA 1.833 57.648 56.100 -0.475 0.000 0.935 48 R CB -1.275 28.478 30.300 -0.911 0.000 0.853 48 R HN 0.397 nan 8.270 nan 0.000 0.433 49 A N 1.182 123.754 122.820 -0.414 0.000 1.859 49 A HA -0.218 4.102 4.320 0.000 0.000 0.217 49 A C 2.307 179.892 177.584 0.002 0.000 1.198 49 A CA 1.928 53.879 52.037 -0.142 0.000 0.629 49 A CB -0.597 18.192 19.000 -0.351 0.000 0.830 49 A HN 0.367 nan 8.150 nan 0.000 0.446 50 R N -0.757 119.725 120.500 -0.030 0.000 2.103 50 R HA -0.145 4.195 4.340 0.000 0.000 0.242 50 R C 2.622 178.897 176.300 -0.043 0.000 1.142 50 R CA 1.585 57.690 56.100 0.008 0.000 0.960 50 R CB -0.584 29.615 30.300 -0.168 0.000 0.858 50 R HN 0.552 nan 8.270 nan 0.000 0.439 51 S N 0.671 116.310 115.700 -0.103 0.000 2.399 51 S HA -0.034 4.436 4.470 0.000 0.000 0.231 51 S C 1.853 176.439 174.600 -0.023 0.000 1.022 51 S CA 0.887 59.042 58.200 -0.074 0.000 0.983 51 S CB -0.016 63.124 63.200 -0.100 0.000 0.803 51 S HN 0.233 nan 8.310 nan 0.000 0.480 52 L N -0.444 120.778 121.223 -0.001 0.000 2.313 52 L HA 0.219 4.559 4.340 0.000 0.000 0.214 52 L C 1.898 178.815 176.870 0.078 0.000 1.119 52 L CA 0.909 55.777 54.840 0.047 0.000 0.809 52 L CB -0.247 41.863 42.059 0.086 0.000 0.933 52 L HN 0.602 nan 8.230 nan 0.000 0.449 53 G N -2.113 106.739 108.800 0.085 0.000 2.870 53 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 53 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 53 G C -0.059 174.896 174.900 0.093 0.000 0.973 53 G CA -0.588 44.568 45.100 0.093 0.000 0.807 53 G HN 0.096 nan 8.290 nan 0.000 0.573 54 Y N 2.115 122.403 120.300 -0.021 0.000 2.550 54 Y HA 0.550 5.100 4.550 0.000 0.000 0.343 54 Y C 0.318 176.191 175.900 -0.045 0.000 1.245 54 Y CA 0.554 58.633 58.100 -0.035 0.000 1.462 54 Y CB 0.582 39.023 38.460 -0.032 0.000 1.340 54 Y HN 0.084 nan 8.280 nan 0.000 0.604 55 K N 3.276 123.116 120.400 -0.933 0.000 2.543 55 K HA 0.562 4.882 4.320 0.000 0.000 0.255 55 K C -1.588 174.391 176.600 -1.035 0.000 0.934 55 K CA -0.794 55.071 56.287 -0.705 0.000 0.810 55 K CB 1.856 34.149 32.500 -0.344 0.000 1.315 55 K HN 0.669 nan 8.250 nan 0.000 0.433 56 A N 3.393 125.864 122.820 -0.582 0.000 2.915 56 A HA 0.208 4.528 4.320 0.000 0.000 0.292 56 A C -0.230 177.214 177.584 -0.233 0.000 1.632 56 A CA 0.410 52.251 52.037 -0.327 0.000 1.337 56 A CB -0.327 18.633 19.000 -0.067 0.000 1.111 56 A HN 0.637 nan 8.150 nan 0.000 0.569 57 K N 0.991 121.227 120.400 -0.274 0.000 2.469 57 K HA 0.391 4.711 4.320 0.000 0.000 0.268 57 K C -0.732 175.740 176.600 -0.213 0.000 1.027 57 K CA -0.702 55.464 56.287 -0.203 0.000 0.893 57 K CB 1.271 33.648 32.500 -0.204 0.000 1.460 57 K HN 0.652 nan 8.250 nan 0.000 0.449 58 Q N 0.132 119.795 119.800 -0.228 0.000 2.304 58 Q HA 0.299 4.639 4.340 0.000 0.000 0.260 58 Q C 0.336 176.037 176.000 -0.498 0.000 0.965 58 Q CA 0.698 56.280 55.803 -0.369 0.000 0.898 58 Q CB 1.191 29.660 28.738 -0.449 0.000 1.196 58 Q HN 0.946 nan 8.270 nan 0.000 0.402 59 G N 2.597 111.126 108.800 -0.452 0.000 2.176 59 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 59 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 59 G C -0.022 174.752 174.900 -0.210 0.000 0.986 59 G CA -0.569 44.335 45.100 -0.327 0.000 0.643 59 G HN 0.553 nan 8.290 nan 0.000 0.522 60 I N 1.019 121.468 120.570 -0.201 0.000 2.389 60 I HA 0.573 4.743 4.170 0.000 0.000 0.288 60 I C -0.324 175.732 176.117 -0.103 0.000 0.999 60 I CA -1.035 60.172 61.300 -0.155 0.000 1.129 60 I CB 1.384 39.262 38.000 -0.204 0.000 1.288 60 I HN -0.067 nan 8.210 nan 0.000 0.444 61 I N 6.913 127.411 120.570 -0.119 0.000 2.603 61 I HA 0.536 4.706 4.170 0.000 0.000 0.300 61 I C -0.332 175.703 176.117 -0.137 0.000 1.017 61 I CA -0.734 60.469 61.300 -0.161 0.000 1.098 61 I CB 2.169 39.959 38.000 -0.350 0.000 1.279 61 I HN 0.110 nan 8.210 nan 0.000 0.437 62 V N 5.124 124.962 119.914 -0.127 0.000 2.789 62 V HA 0.773 4.893 4.120 0.000 0.000 0.311 62 V C -0.832 175.172 176.094 -0.150 0.000 1.073 62 V CA -0.712 61.513 62.300 -0.126 0.000 0.921 62 V CB 2.328 34.101 31.823 -0.084 0.000 1.009 62 V HN 0.440 nan 8.190 nan 0.000 0.426 63 V N 3.160 122.982 119.914 -0.153 0.000 2.932 63 V HA 0.539 4.659 4.120 0.000 0.000 0.307 63 V C -0.429 175.597 176.094 -0.113 0.000 1.147 63 V CA -0.848 61.401 62.300 -0.086 0.000 0.951 63 V CB 2.258 34.088 31.823 0.012 0.000 1.031 63 V HN 0.900 nan 8.190 nan 0.000 0.426 64 R N 2.100 122.530 120.500 -0.118 0.000 2.349 64 R HA 0.789 5.129 4.340 0.000 0.000 0.299 64 R C -1.574 174.689 176.300 -0.062 0.000 1.027 64 R CA -0.269 55.723 56.100 -0.179 0.000 0.958 64 R CB 1.641 31.711 30.300 -0.384 0.000 1.047 64 R HN 0.557 nan 8.270 nan 0.000 0.468 65 V N 3.305 123.220 119.914 0.002 0.000 2.540 65 V HA 0.537 4.657 4.120 0.000 0.000 0.302 65 V C -0.476 175.679 176.094 0.101 0.000 1.035 65 V CA -0.858 61.473 62.300 0.052 0.000 0.873 65 V CB 1.688 33.517 31.823 0.010 0.000 0.992 65 V HN 0.943 nan 8.190 nan 0.000 0.428 66 A N 6.537 129.399 122.820 0.070 0.000 2.260 66 A HA 0.850 5.170 4.320 0.000 0.000 0.314 66 A C -0.714 176.810 177.584 -0.099 0.000 1.257 66 A CA -0.383 51.585 52.037 -0.116 0.000 0.871 66 A CB 0.298 19.325 19.000 0.044 0.000 1.166 66 A HN 0.588 nan 8.150 nan 0.000 0.522 67 I N 3.055 123.526 120.570 -0.165 0.000 2.569 67 I HA 0.408 4.578 4.170 0.000 0.000 0.296 67 I C 0.360 176.379 176.117 -0.164 0.000 1.028 67 I CA -0.814 60.413 61.300 -0.122 0.000 1.082 67 I CB 1.764 39.708 38.000 -0.094 0.000 1.264 67 I HN 0.901 nan 8.210 nan 0.000 0.429 68 R N 4.973 125.385 120.500 -0.147 0.000 2.643 68 R HA 0.276 4.616 4.340 0.000 0.000 0.270 68 R C -0.626 175.601 176.300 -0.120 0.000 1.061 68 R CA -0.104 55.894 56.100 -0.171 0.000 1.107 68 R CB 0.553 30.771 30.300 -0.138 0.000 0.999 68 R HN 0.537 nan 8.270 nan 0.000 0.460 69 K N 0.702 121.032 120.400 -0.117 0.000 2.127 69 K HA 0.535 4.855 4.320 0.000 0.000 0.240 69 K C 0.089 176.661 176.600 -0.047 0.000 1.024 69 K CA 0.280 56.529 56.287 -0.064 0.000 0.918 69 K CB 0.557 33.027 32.500 -0.050 0.000 1.108 69 K HN 0.936 nan 8.250 nan 0.000 0.485 70 G N 0.122 108.908 108.800 -0.024 0.000 2.710 70 G HA2 -0.209 3.751 3.960 0.000 0.000 0.668 70 G HA3 -0.209 3.751 3.960 0.000 0.000 0.668 70 G C -0.197 174.695 174.900 -0.014 0.000 1.320 70 G CA -0.374 44.716 45.100 -0.017 0.000 0.860 70 G HN 0.721 nan 8.290 nan 0.000 0.538 71 S N -0.975 114.719 115.700 -0.009 0.000 2.633 71 S HA 0.627 5.097 4.470 0.000 0.000 0.257 71 S C 1.103 175.697 174.600 -0.009 0.000 1.265 71 S CA 0.850 59.047 58.200 -0.005 0.000 0.980 71 S CB 1.175 64.375 63.200 -0.001 0.000 1.017 71 S HN 2.345 nan 8.310 nan 0.000 0.577 72 S N -0.181 115.516 115.700 -0.005 0.000 2.549 72 S HA 0.216 4.686 4.470 0.000 0.000 0.286 72 S C -0.132 174.464 174.600 -0.007 0.000 1.314 72 S CA -0.516 57.681 58.200 -0.006 0.000 1.062 72 S CB -0.328 62.872 63.200 0.000 0.000 0.865 72 S HN 0.564 nan 8.310 nan 0.000 0.498 73 R N 3.357 123.850 120.500 -0.011 0.000 2.429 73 R HA 0.289 4.629 4.340 0.000 0.000 0.302 73 R C 0.228 176.524 176.300 -0.006 0.000 1.268 73 R CA 0.104 56.196 56.100 -0.012 0.000 1.090 73 R CB -0.164 30.126 30.300 -0.018 0.000 1.102 73 R HN 0.527 nan 8.270 nan 0.000 0.522 74 R N 0.969 121.469 120.500 -0.001 0.000 2.589 74 R HA 0.417 4.757 4.340 0.000 0.000 0.293 74 R C -0.748 175.553 176.300 0.003 0.000 0.963 74 R CA -0.464 55.639 56.100 0.006 0.000 0.905 74 R CB 1.402 31.712 30.300 0.016 0.000 1.144 74 R HN 0.374 nan 8.270 nan 0.000 0.459 75 T N 3.780 118.336 114.554 0.004 0.000 2.806 75 T HA 0.217 4.567 4.350 0.000 0.000 0.290 75 T C 0.180 174.879 174.700 -0.001 0.000 0.966 75 T CA -0.404 61.691 62.100 -0.008 0.000 1.060 75 T CB 0.876 69.739 68.868 -0.009 0.000 0.927 75 T HN 0.490 nan 8.240 nan 0.000 0.485 76 R N 2.046 122.520 120.500 -0.044 0.000 2.784 76 R HA 0.210 4.550 4.340 0.000 0.000 0.266 76 R C 0.030 176.266 176.300 -0.107 0.000 1.044 76 R CA -0.491 55.556 56.100 -0.089 0.000 1.151 76 R CB 0.172 30.324 30.300 -0.247 0.000 1.037 76 R HN 0.634 nan 8.270 nan 0.000 0.478 77 F N 1.966 121.914 119.950 -0.003 0.000 2.563 77 F HA 0.165 4.692 4.527 0.000 0.000 0.363 77 F C 0.158 175.956 175.800 -0.003 0.000 1.123 77 F CA -0.505 57.493 58.000 -0.003 0.000 1.307 77 F CB 0.431 39.429 39.000 -0.003 0.000 1.115 77 F HN 0.485 nan 8.300 nan 0.000 0.592 78 N N 1.413 120.173 118.700 0.100 0.000 2.205 78 N HA 0.164 4.904 4.740 0.000 0.000 0.201 78 N C -0.618 174.960 175.510 0.112 0.000 1.128 78 N CA -0.029 53.037 53.050 0.027 0.000 0.867 78 N CB 0.318 38.810 38.487 0.008 0.000 0.996 78 N HN 0.511 nan 8.380 nan 0.000 0.503 79 K N -1.160 119.380 120.400 0.232 0.000 2.250 79 K HA 0.460 4.780 4.320 0.000 0.000 0.261 79 K C -0.150 176.571 176.600 0.202 0.000 1.047 79 K CA -1.051 55.340 56.287 0.174 0.000 0.884 79 K CB 0.408 32.965 32.500 0.095 0.000 1.476 79 K HN -0.079 nan 8.250 nan 0.000 0.445 80 G N 1.075 109.925 108.800 0.084 0.000 2.305 80 G HA2 0.224 4.184 3.960 0.000 0.000 0.243 80 G HA3 0.224 4.184 3.960 0.000 0.000 0.243 80 G C -0.424 174.419 174.900 -0.096 0.000 1.288 80 G CA 0.360 45.463 45.100 0.005 0.000 0.901 80 G HN 0.214 nan 8.290 nan 0.000 0.516 81 R N -0.036 120.314 120.500 -0.251 0.000 2.626 81 R HA 0.318 4.658 4.340 0.000 0.000 0.274 81 R C 0.218 176.338 176.300 -0.300 0.000 1.031 81 R CA -0.870 55.025 56.100 -0.342 0.000 0.898 81 R CB 1.371 31.268 30.300 -0.671 0.000 1.222 81 R HN 0.824 nan 8.270 nan 0.000 0.455 82 R N 1.076 121.458 120.500 -0.197 0.000 2.615 82 R HA 0.244 4.584 4.340 0.000 0.000 0.270 82 R C 0.701 176.901 176.300 -0.166 0.000 1.081 82 R CA 0.175 56.188 56.100 -0.145 0.000 1.154 82 R CB 0.609 30.854 30.300 -0.091 0.000 1.063 82 R HN 0.796 nan 8.270 nan 0.000 0.519 83 S N 1.236 116.866 115.700 -0.118 0.000 2.378 83 S HA -0.288 4.182 4.470 0.000 0.000 0.229 83 S C 1.725 176.274 174.600 -0.084 0.000 1.052 83 S CA 1.328 59.472 58.200 -0.093 0.000 1.084 83 S CB -0.408 62.763 63.200 -0.049 0.000 0.950 83 S HN 0.680 nan 8.310 nan 0.000 0.440 84 K N 1.239 121.599 120.400 -0.067 0.000 2.189 84 K HA -0.082 4.238 4.320 0.000 0.000 0.207 84 K C 1.447 178.011 176.600 -0.059 0.000 1.046 84 K CA 1.292 57.549 56.287 -0.050 0.000 0.928 84 K CB -0.277 32.198 32.500 -0.043 0.000 0.720 84 K HN 0.415 nan 8.250 nan 0.000 0.458 85 R N -0.616 119.823 120.500 -0.101 0.000 2.507 85 R HA 0.213 4.553 4.340 0.000 0.000 0.298 85 R C 1.220 177.422 176.300 -0.163 0.000 0.999 85 R CA -0.030 56.006 56.100 -0.106 0.000 1.082 85 R CB 0.077 30.311 30.300 -0.109 0.000 1.246 85 R HN 0.207 nan 8.270 nan 0.000 0.553 86 M N 0.800 120.294 119.600 -0.177 0.000 2.505 86 M HA 0.205 4.685 4.480 0.000 0.000 0.230 86 M C 0.034 176.425 176.300 0.152 0.000 1.153 86 M CA 0.075 55.282 55.300 -0.156 0.000 0.997 86 M CB -0.011 32.483 32.600 -0.176 0.000 1.606 86 M HN 0.010 nan 8.290 nan 0.000 0.481 87 M N -1.063 118.582 119.600 0.075 0.000 2.252 87 M HA 0.116 4.596 4.480 0.000 0.000 0.333 87 M C 0.505 176.868 176.300 0.105 0.000 1.111 87 M CA 0.137 55.485 55.300 0.079 0.000 1.140 87 M CB 0.418 33.040 32.600 0.037 0.000 1.538 87 M HN -0.093 nan 8.290 nan 0.000 0.448 88 V N -0.149 119.810 119.914 0.076 0.000 3.744 88 V HA -0.026 4.094 4.120 0.000 0.000 0.183 88 V C 1.574 177.687 176.094 0.033 0.000 1.397 88 V CA 0.119 62.454 62.300 0.057 0.000 1.244 88 V CB -0.235 31.619 31.823 0.052 0.000 1.227 88 V HN 0.856 nan 8.190 nan 0.000 0.569 89 N N 1.548 120.264 118.700 0.028 0.000 2.039 89 N HA -0.132 4.608 4.740 0.000 0.000 0.193 89 N C 1.674 177.193 175.510 0.015 0.000 1.044 89 N CA 1.592 54.652 53.050 0.017 0.000 0.847 89 N CB -0.271 38.225 38.487 0.016 0.000 1.030 89 N HN 0.411 nan 8.380 nan 0.000 0.422 90 R N 0.363 120.873 120.500 0.017 0.000 2.323 90 R HA 0.226 4.566 4.340 0.000 0.000 0.198 90 R C 0.283 176.591 176.300 0.013 0.000 0.988 90 R CA -0.044 56.065 56.100 0.014 0.000 1.041 90 R CB -0.061 30.247 30.300 0.014 0.000 0.926 90 R HN 0.232 nan 8.270 nan 0.000 0.476 91 I N 1.887 122.467 120.570 0.016 0.000 2.556 91 I HA -0.008 4.162 4.170 0.000 0.000 0.284 91 I C 0.605 176.728 176.117 0.010 0.000 1.114 91 I CA 0.335 61.644 61.300 0.014 0.000 1.418 91 I CB 0.962 38.974 38.000 0.019 0.000 1.394 91 I HN 0.093 nan 8.210 nan 0.000 0.552 92 T N 3.975 118.533 114.554 0.008 0.000 2.893 92 T HA 0.538 4.888 4.350 0.000 0.000 0.291 92 T C -0.104 174.598 174.700 0.004 0.000 1.028 92 T CA -1.245 60.858 62.100 0.005 0.000 0.995 92 T CB 1.599 70.470 68.868 0.005 0.000 1.051 92 T HN 0.395 nan 8.240 nan 0.000 0.470 93 R N 1.409 121.910 120.500 0.001 0.000 2.679 93 R HA 0.277 4.617 4.340 0.000 0.000 0.269 93 R C 0.589 176.890 176.300 0.001 0.000 1.076 93 R CA -0.537 55.563 56.100 0.001 0.000 1.160 93 R CB 0.638 30.936 30.300 -0.003 0.000 1.054 93 R HN 0.754 nan 8.270 nan 0.000 0.507 94 K N 0.819 121.220 120.400 0.002 0.000 2.458 94 K HA 0.043 4.363 4.320 0.000 0.000 0.194 94 K C 0.390 176.990 176.600 -0.001 0.000 1.024 94 K CA 0.370 56.659 56.287 0.002 0.000 1.108 94 K CB 0.314 32.816 32.500 0.004 0.000 0.846 94 K HN 0.271 nan 8.250 nan 0.000 0.518 95 K N 2.648 123.045 120.400 -0.005 0.000 2.358 95 K HA 0.090 4.410 4.320 0.000 0.000 0.260 95 K C -0.695 175.893 176.600 -0.021 0.000 0.956 95 K CA -0.684 55.596 56.287 -0.012 0.000 0.834 95 K CB 0.774 33.267 32.500 -0.012 0.000 1.102 95 K HN 0.054 nan 8.250 nan 0.000 0.431 96 N N 4.660 123.346 118.700 -0.024 0.000 2.453 96 N HA -0.033 4.707 4.740 0.000 0.000 0.253 96 N C 1.198 176.670 175.510 -0.064 0.000 1.252 96 N CA 0.030 53.064 53.050 -0.028 0.000 0.917 96 N CB 0.645 39.125 38.487 -0.012 0.000 1.117 96 N HN 0.586 nan 8.380 nan 0.000 0.442 97 I N 0.108 120.640 120.570 -0.063 0.000 2.185 97 I HA -0.374 3.796 4.170 0.000 0.000 0.246 97 I C 2.650 178.607 176.117 -0.267 0.000 1.088 97 I CA 1.680 62.913 61.300 -0.111 0.000 1.347 97 I CB -0.297 37.673 38.000 -0.049 0.000 1.041 97 I HN 0.696 nan 8.210 nan 0.000 0.415 98 Q N 1.096 120.685 119.800 -0.352 0.000 2.135 98 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 98 Q C 2.283 178.070 176.000 -0.355 0.000 0.981 98 Q CA 1.740 57.143 55.803 -0.666 0.000 0.856 98 Q CB -0.073 28.474 28.738 -0.319 0.000 0.902 98 Q HN 0.328 nan 8.270 nan 0.000 0.425 99 R N -0.140 120.243 120.500 -0.196 0.000 2.148 99 R HA 0.006 4.346 4.340 0.000 0.000 0.223 99 R C 2.051 178.269 176.300 -0.135 0.000 1.088 99 R CA 1.053 57.070 56.100 -0.139 0.000 0.985 99 R CB -0.067 30.182 30.300 -0.086 0.000 0.880 99 R HN 0.375 nan 8.270 nan 0.000 0.451 100 I N 0.207 120.698 120.570 -0.131 0.000 2.202 100 I HA -0.233 3.937 4.170 0.000 0.000 0.242 100 I C 2.462 178.511 176.117 -0.112 0.000 1.091 100 I CA 1.204 62.447 61.300 -0.096 0.000 1.368 100 I CB -0.508 37.441 38.000 -0.084 0.000 1.058 100 I HN 0.236 nan 8.210 nan 0.000 0.410 101 A N 0.927 123.644 122.820 -0.172 0.000 1.859 101 A HA -0.290 4.030 4.320 0.000 0.000 0.217 101 A C 2.224 179.734 177.584 -0.124 0.000 1.198 101 A CA 2.168 54.111 52.037 -0.157 0.000 0.629 101 A CB -0.886 17.960 19.000 -0.256 0.000 0.830 101 A HN 0.473 nan 8.150 nan 0.000 0.446 102 E N -0.525 119.581 120.200 -0.157 0.000 2.086 102 E HA -0.279 4.071 4.350 0.000 0.000 0.200 102 E C 2.065 178.572 176.600 -0.156 0.000 1.012 102 E CA 1.712 58.026 56.400 -0.143 0.000 0.812 102 E CB -0.287 29.321 29.700 -0.153 0.000 0.743 102 E HN 0.769 nan 8.360 nan 0.000 0.453 103 E N 0.402 120.498 120.200 -0.174 0.000 2.031 103 E HA -0.165 4.185 4.350 0.000 0.000 0.193 103 E C 2.243 178.830 176.600 -0.023 0.000 0.994 103 E CA 0.717 57.000 56.400 -0.195 0.000 0.800 103 E CB -0.060 29.579 29.700 -0.102 0.000 0.752 103 E HN 0.160 nan 8.360 nan 0.000 0.447 104 R N 0.465 120.964 120.500 -0.001 0.000 2.094 104 R HA -0.199 4.141 4.340 0.000 0.000 0.239 104 R C 2.421 178.748 176.300 0.046 0.000 1.137 104 R CA 1.366 57.484 56.100 0.029 0.000 0.943 104 R CB -0.464 29.838 30.300 0.004 0.000 0.850 104 R HN 0.132 nan 8.270 nan 0.000 0.433 105 A N 1.574 124.421 122.820 0.043 0.000 1.865 105 A HA -0.261 4.059 4.320 0.000 0.000 0.217 105 A C 2.017 179.726 177.584 0.209 0.000 1.191 105 A CA 1.771 53.886 52.037 0.129 0.000 0.623 105 A CB -0.869 18.180 19.000 0.081 0.000 0.826 105 A HN 0.373 nan 8.150 nan 0.000 0.444 106 N N -0.148 118.617 118.700 0.108 0.000 2.104 106 N HA -0.183 4.557 4.740 0.000 0.000 0.190 106 N C 1.916 177.559 175.510 0.222 0.000 1.024 106 N CA 1.535 54.668 53.050 0.139 0.000 0.853 106 N CB -0.300 38.157 38.487 -0.050 0.000 1.008 106 N HN 0.535 nan 8.380 nan 0.000 0.424 107 R N 0.269 120.901 120.500 0.219 0.000 2.120 107 R HA -0.025 4.315 4.340 0.000 0.000 0.234 107 R C 1.788 178.105 176.300 0.029 0.000 1.123 107 R CA 0.880 57.088 56.100 0.179 0.000 0.975 107 R CB 0.034 30.432 30.300 0.162 0.000 0.866 107 R HN 0.149 nan 8.270 nan 0.000 0.446 108 K N -0.076 120.289 120.400 -0.058 0.000 2.283 108 K HA -0.060 4.260 4.320 0.000 0.000 0.202 108 K C 0.430 176.651 176.600 -0.633 0.000 1.048 108 K CA 0.980 57.048 56.287 -0.364 0.000 0.948 108 K CB 0.093 32.286 32.500 -0.512 0.000 0.742 108 K HN 0.156 nan 8.250 nan 0.000 0.458 109 F N 1.729 121.698 119.950 0.032 0.000 2.542 109 F HA 0.226 4.753 4.527 0.000 0.000 0.323 109 F C -1.526 174.298 175.800 0.041 0.000 1.411 109 F CA -2.232 55.784 58.000 0.026 0.000 1.124 109 F CB 1.133 40.140 39.000 0.012 0.000 1.331 109 F HN -0.127 nan 8.300 nan 0.000 0.560 110 P HA -0.301 nan 4.420 nan 0.000 0.219 110 P C 1.032 178.401 177.300 0.115 0.000 1.153 110 P CA 1.908 65.075 63.100 0.113 0.000 0.865 110 P CB 0.177 31.909 31.700 0.053 0.000 0.788 111 N N -0.423 118.346 118.700 0.116 0.000 2.415 111 N HA -0.017 4.723 4.740 0.000 0.000 0.176 111 N C 0.962 176.522 175.510 0.083 0.000 1.042 111 N CA 0.272 53.375 53.050 0.089 0.000 0.902 111 N CB -0.684 37.849 38.487 0.077 0.000 0.986 111 N HN 0.227 nan 8.380 nan 0.000 0.447 112 L N 0.653 121.942 121.223 0.109 0.000 2.439 112 L HA 0.405 4.745 4.340 0.000 0.000 0.259 112 L C 0.518 177.421 176.870 0.054 0.000 1.129 112 L CA -0.716 54.157 54.840 0.056 0.000 0.803 112 L CB 0.702 42.779 42.059 0.030 0.000 1.161 112 L HN -0.086 nan 8.230 nan 0.000 0.462 113 R N 0.016 120.515 120.500 -0.003 0.000 2.740 113 R HA 0.529 4.869 4.340 0.000 0.000 0.282 113 R C -1.255 175.021 176.300 -0.040 0.000 0.969 113 R CA -0.928 55.170 56.100 -0.004 0.000 0.918 113 R CB 2.334 32.623 30.300 -0.019 0.000 1.175 113 R HN 0.260 nan 8.270 nan 0.000 0.464 114 V N 4.205 124.099 119.914 -0.033 0.000 2.555 114 V HA -0.012 4.108 4.120 0.000 0.000 0.286 114 V C 1.031 177.118 176.094 -0.013 0.000 1.044 114 V CA 0.094 62.367 62.300 -0.044 0.000 1.026 114 V CB 1.208 32.991 31.823 -0.068 0.000 0.981 114 V HN 0.661 nan 8.190 nan 0.000 0.480 115 L N 3.822 125.039 121.223 -0.010 0.000 2.269 115 L HA 0.400 4.740 4.340 0.000 0.000 0.200 115 L C 0.613 177.529 176.870 0.077 0.000 1.069 115 L CA 1.457 56.326 54.840 0.048 0.000 0.804 115 L CB 0.370 42.443 42.059 0.023 0.000 0.987 115 L HN 0.816 nan 8.230 nan 0.000 0.468 116 N N -1.100 117.623 118.700 0.038 0.000 3.355 116 N HA 0.197 4.938 4.740 0.000 0.000 0.238 116 N C -1.560 173.955 175.510 0.007 0.000 1.466 116 N CA 0.346 53.422 53.050 0.043 0.000 0.882 116 N CB 1.746 40.281 38.487 0.080 0.000 1.406 116 N HN 0.161 nan 8.380 nan 0.000 0.500 117 S N -0.246 115.463 115.700 0.015 0.000 2.570 117 S HA 0.820 5.290 4.470 0.000 0.000 0.270 117 S C -1.630 172.999 174.600 0.049 0.000 1.149 117 S CA -0.676 57.486 58.200 -0.064 0.000 0.837 117 S CB 1.823 64.970 63.200 -0.089 0.000 1.124 117 S HN 0.588 nan 8.310 nan 0.000 0.465 118 Y N -1.274 119.036 120.300 0.017 0.000 2.625 118 Y HA 0.848 5.398 4.550 0.000 0.000 0.338 118 Y C -0.198 175.681 175.900 -0.035 0.000 1.123 118 Y CA -1.119 56.976 58.100 -0.008 0.000 1.046 118 Y CB 0.912 39.305 38.460 -0.111 0.000 1.299 118 Y HN 0.784 nan 8.280 nan 0.000 0.464 119 S N 0.050 115.814 115.700 0.107 0.000 2.632 119 S HA 0.611 5.081 4.470 0.000 0.000 0.271 119 S C -0.250 174.335 174.600 -0.025 0.000 1.260 119 S CA 0.011 58.080 58.200 -0.219 0.000 1.010 119 S CB 0.720 63.797 63.200 -0.206 0.000 0.965 119 S HN 1.335 nan 8.310 nan 0.000 0.534 120 V N 0.556 120.478 119.914 0.014 0.000 2.864 120 V HA 0.724 4.844 4.120 0.000 0.000 0.378 120 V C 0.504 176.959 176.094 0.601 0.000 1.346 120 V CA 0.049 62.493 62.300 0.240 0.000 1.328 120 V CB -0.707 31.235 31.823 0.198 0.000 1.361 120 V HN 1.405 nan 8.190 nan 0.000 0.641 121 G N 1.025 110.133 108.800 0.512 0.000 2.660 121 G HA2 0.167 4.127 3.960 0.000 0.000 0.247 121 G HA3 0.167 4.127 3.960 0.000 0.000 0.247 121 G C -0.593 174.611 174.900 0.508 0.000 1.328 121 G CA 0.217 45.622 45.100 0.508 0.000 0.884 121 G HN 1.917 nan 8.290 nan 0.000 0.531 122 E N -0.769 119.738 120.200 0.510 0.000 2.419 122 E HA 0.505 4.855 4.350 0.000 0.000 0.285 122 E C -0.682 176.159 176.600 0.402 0.000 1.079 122 E CA -0.146 56.519 56.400 0.441 0.000 0.864 122 E CB 1.170 30.993 29.700 0.204 0.000 1.216 122 E HN 0.802 nan 8.360 nan 0.000 0.428 123 D N 2.038 122.678 120.400 0.400 0.000 2.466 123 D HA 0.314 4.954 4.640 0.000 0.000 0.271 123 D C 1.399 177.808 176.300 0.182 0.000 1.193 123 D CA 0.204 54.396 54.000 0.319 0.000 1.103 123 D CB -0.647 40.399 40.800 0.410 0.000 1.184 123 D HN 0.528 nan 8.370 nan 0.000 0.593 124 G N -1.284 107.608 108.800 0.153 0.000 2.422 124 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 124 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 124 G C 1.362 176.281 174.900 0.032 0.000 1.140 124 G CA 1.142 46.293 45.100 0.085 0.000 0.775 124 G HN 0.605 nan 8.290 nan 0.000 0.545 125 R N -1.556 118.944 120.500 -0.000 0.000 2.507 125 R HA 0.293 4.633 4.340 0.000 0.000 0.230 125 R C 0.337 176.489 176.300 -0.247 0.000 0.897 125 R CA -0.378 55.648 56.100 -0.124 0.000 1.006 125 R CB 0.075 30.267 30.300 -0.181 0.000 1.341 125 R HN 0.360 nan 8.270 nan 0.000 0.604 126 H N 1.099 120.006 119.070 -0.272 0.000 2.490 126 H HA 0.511 5.067 4.556 0.000 0.000 0.354 126 H C -0.712 174.306 175.328 -0.516 0.000 1.365 126 H CA -0.179 55.517 56.048 -0.587 0.000 1.413 126 H CB 0.873 29.794 29.762 -1.402 0.000 1.631 126 H HN -0.152 nan 8.280 nan 0.000 0.607 127 K N 0.773 120.886 120.400 -0.478 0.000 2.589 127 K HA 0.119 4.439 4.320 0.000 0.000 0.253 127 K C -1.700 174.766 176.600 -0.223 0.000 0.974 127 K CA -0.517 55.665 56.287 -0.176 0.000 0.835 127 K CB 1.809 34.330 32.500 0.033 0.000 1.272 127 K HN 0.461 nan 8.250 nan 0.000 0.444 128 W N 2.013 123.359 121.300 0.076 0.000 2.666 128 W HA 0.367 5.027 4.660 0.000 0.000 0.334 128 W C -0.026 176.405 176.519 -0.146 0.000 1.051 128 W CA -0.441 56.878 57.345 -0.044 0.000 1.224 128 W CB 1.800 31.102 29.460 -0.264 0.000 1.405 128 W HN 0.623 nan 8.180 nan 0.000 0.513 129 H N 0.124 119.210 119.070 0.027 0.000 2.895 129 H HA 0.305 4.861 4.556 0.000 0.000 0.373 129 H C -1.072 174.089 175.328 -0.279 0.000 1.174 129 H CA -0.710 55.269 56.048 -0.114 0.000 1.144 129 H CB 2.356 32.052 29.762 -0.110 0.000 1.793 129 H HN 0.231 nan 8.280 nan 0.000 0.551 130 E N 1.003 120.913 120.200 -0.483 0.000 2.171 130 E HA 0.511 4.861 4.350 0.000 0.000 0.271 130 E C -1.068 175.171 176.600 -0.602 0.000 0.916 130 E CA -0.770 55.264 56.400 -0.609 0.000 0.774 130 E CB 1.852 31.051 29.700 -0.834 0.000 1.128 130 E HN 0.201 nan 8.360 nan 0.000 0.403 131 V N 4.888 124.605 119.914 -0.328 0.000 2.513 131 V HA 0.388 4.508 4.120 0.000 0.000 0.299 131 V C -0.066 175.919 176.094 -0.182 0.000 1.035 131 V CA -0.706 61.457 62.300 -0.229 0.000 0.889 131 V CB 1.484 33.225 31.823 -0.137 0.000 0.988 131 V HN 0.612 nan 8.190 nan 0.000 0.440 132 I N 5.618 126.119 120.570 -0.116 0.000 2.315 132 I HA 0.417 4.587 4.170 0.000 0.000 0.291 132 I C -0.706 175.366 176.117 -0.074 0.000 1.006 132 I CA -0.172 61.097 61.300 -0.052 0.000 1.265 132 I CB 1.126 39.153 38.000 0.045 0.000 1.387 132 I HN 0.364 nan 8.210 nan 0.000 0.475 133 L N 7.250 128.401 121.223 -0.121 0.000 2.323 133 L HA 0.617 4.957 4.340 0.000 0.000 0.265 133 L C -0.534 176.252 176.870 -0.140 0.000 1.012 133 L CA -0.613 54.143 54.840 -0.140 0.000 0.820 133 L CB 1.805 43.738 42.059 -0.210 0.000 1.334 133 L HN 0.314 nan 8.230 nan 0.000 0.427 134 I N 0.492 120.981 120.570 -0.134 0.000 2.582 134 I HA 0.257 4.427 4.170 0.000 0.000 0.292 134 I C -0.826 175.222 176.117 -0.116 0.000 1.066 134 I CA -0.532 60.679 61.300 -0.148 0.000 1.053 134 I CB 1.869 39.748 38.000 -0.202 0.000 1.241 134 I HN 0.548 nan 8.210 nan 0.000 0.421 135 D N 8.160 128.502 120.400 -0.098 0.000 2.441 135 D HA 0.232 4.872 4.640 0.000 0.000 0.221 135 D C -1.625 174.654 176.300 -0.035 0.000 1.156 135 D CA -1.841 52.136 54.000 -0.039 0.000 0.896 135 D CB 1.429 42.229 40.800 0.000 0.000 1.028 135 D HN 0.227 nan 8.370 nan 0.000 0.509 136 P HA -0.027 nan 4.420 nan 0.000 0.236 136 P C 0.053 177.338 177.300 -0.024 0.000 1.172 136 P CA 0.497 63.559 63.100 -0.064 0.000 0.759 136 P CB 0.601 32.263 31.700 -0.063 0.000 0.843 137 D N -2.571 117.832 120.400 0.007 0.000 2.449 137 D HA 0.002 4.642 4.640 0.000 0.000 0.210 137 D C 0.467 176.774 176.300 0.012 0.000 1.094 137 D CA 0.111 54.116 54.000 0.008 0.000 0.846 137 D CB 0.001 40.808 40.800 0.012 0.000 1.003 137 D HN 0.284 nan 8.370 nan 0.000 0.504 138 H N 2.851 121.895 119.070 -0.044 0.000 2.668 138 H HA 0.174 4.730 4.556 0.000 0.000 0.303 138 H C -2.245 173.054 175.328 -0.048 0.000 1.074 138 H CA -1.585 54.438 56.048 -0.042 0.000 1.406 138 H CB 1.392 31.126 29.762 -0.047 0.000 1.442 138 H HN -0.080 nan 8.280 nan 0.000 0.482 139 P HA 0.031 nan 4.420 nan 0.000 0.272 139 P C 0.348 177.740 177.300 0.153 0.000 1.254 139 P CA 1.327 64.417 63.100 -0.016 0.000 0.795 139 P CB 0.990 32.637 31.700 -0.088 0.000 1.022 140 A N -0.220 122.648 122.820 0.081 0.000 3.775 140 A HA -0.207 4.113 4.320 0.000 0.000 0.237 140 A C 1.344 178.942 177.584 0.023 0.000 0.836 140 A CA 1.237 53.320 52.037 0.077 0.000 1.637 140 A CB -2.688 16.407 19.000 0.158 0.000 0.938 140 A HN 0.460 nan 8.150 nan 0.000 0.721 141 I N -1.365 119.223 120.570 0.030 0.000 3.883 141 I HA 0.039 4.209 4.170 0.000 0.000 0.305 141 I C 2.044 178.128 176.117 -0.056 0.000 1.247 141 I CA 0.826 62.098 61.300 -0.047 0.000 1.350 141 I CB -0.093 37.867 38.000 -0.066 0.000 1.194 141 I HN 0.297 nan 8.210 nan 0.000 0.441 142 K N 0.657 121.044 120.400 -0.022 0.000 2.217 142 K HA 0.014 4.334 4.320 0.000 0.000 0.202 142 K C 1.620 178.208 176.600 -0.019 0.000 1.051 142 K CA 1.173 57.443 56.287 -0.029 0.000 0.952 142 K CB 0.036 32.525 32.500 -0.020 0.000 0.736 142 K HN 0.107 nan 8.250 nan 0.000 0.453 143 S N 0.681 116.374 115.700 -0.011 0.000 2.556 143 S HA 0.003 4.473 4.470 0.000 0.000 0.216 143 S C 0.014 174.610 174.600 -0.006 0.000 0.970 143 S CA -0.222 57.976 58.200 -0.005 0.000 0.912 143 S CB 0.117 63.316 63.200 -0.000 0.000 0.790 143 S HN 0.214 nan 8.310 nan 0.000 0.504 144 D N 2.233 122.621 120.400 -0.019 0.000 2.316 144 D HA 0.082 4.722 4.640 0.000 0.000 0.245 144 D C -0.008 176.292 176.300 0.001 0.000 1.171 144 D CA -0.162 53.827 54.000 -0.019 0.000 0.856 144 D CB 0.717 41.490 40.800 -0.045 0.000 1.090 144 D HN -0.056 nan 8.370 nan 0.000 0.476 145 D N 2.737 123.148 120.400 0.018 0.000 2.403 145 D HA -0.115 4.525 4.640 0.000 0.000 0.227 145 D C 0.797 177.143 176.300 0.075 0.000 0.995 145 D CA 0.871 54.896 54.000 0.043 0.000 0.928 145 D CB 0.474 41.294 40.800 0.034 0.000 0.887 145 D HN 0.634 nan 8.370 nan 0.000 0.529 146 Q N -0.921 118.921 119.800 0.070 0.000 2.189 146 Q HA 0.266 4.606 4.340 0.000 0.000 0.223 146 Q C 1.416 177.527 176.000 0.185 0.000 0.828 146 Q CA 0.028 55.906 55.803 0.125 0.000 0.967 146 Q CB 1.447 30.230 28.738 0.075 0.000 1.139 146 Q HN 0.198 nan 8.270 nan 0.000 0.497 147 L N -1.026 120.214 121.223 0.028 0.000 3.406 147 L HA 0.080 4.420 4.340 0.000 0.000 0.309 147 L C 1.823 178.382 176.870 -0.517 0.000 1.159 147 L CA 0.401 55.072 54.840 -0.282 0.000 1.122 147 L CB 0.331 42.241 42.059 -0.249 0.000 1.633 147 L HN 0.059 nan 8.230 nan 0.000 0.607 148 S N 1.031 116.614 115.700 -0.195 0.000 2.484 148 S HA -0.199 4.271 4.470 0.000 0.000 0.250 148 S C 1.658 176.176 174.600 -0.136 0.000 0.995 148 S CA 1.093 59.202 58.200 -0.152 0.000 0.967 148 S CB -0.704 62.478 63.200 -0.031 0.000 0.752 148 S HN 0.693 nan 8.310 nan 0.000 0.517 149 W N 0.571 121.853 121.300 -0.030 0.000 2.519 149 W HA 0.205 4.865 4.660 0.000 0.000 0.266 149 W C 1.616 178.098 176.519 -0.062 0.000 1.253 149 W CA 0.012 57.341 57.345 -0.026 0.000 1.274 149 W CB -0.707 28.731 29.460 -0.037 0.000 1.114 149 W HN 0.370 nan 8.180 nan 0.000 0.596 150 I N 1.534 121.499 120.570 -1.008 0.000 3.428 150 I HA -0.117 4.053 4.170 0.000 0.000 0.286 150 I C 1.841 177.753 176.117 -0.341 0.000 1.287 150 I CA 0.660 61.386 61.300 -0.958 0.000 1.396 150 I CB 0.049 37.169 38.000 -1.466 0.000 1.062 150 I HN -0.197 nan 8.210 nan 0.000 0.471 151 S N 0.634 116.202 115.700 -0.221 0.000 2.496 151 S HA 0.135 4.605 4.470 0.000 0.000 0.224 151 S C 0.716 175.323 174.600 0.012 0.000 0.996 151 S CA -0.135 58.012 58.200 -0.089 0.000 0.927 151 S CB -0.053 63.100 63.200 -0.078 0.000 0.774 151 S HN 0.309 nan 8.310 nan 0.000 0.524 152 R N 1.753 122.300 120.500 0.077 0.000 2.638 152 R HA 0.052 4.392 4.340 0.000 0.000 0.268 152 R C 1.262 177.642 176.300 0.134 0.000 1.006 152 R CA 0.268 56.448 56.100 0.133 0.000 1.088 152 R CB -0.446 29.991 30.300 0.228 0.000 0.950 152 R HN 0.117 nan 8.270 nan 0.000 0.419 153 T N 2.692 117.299 114.554 0.088 0.000 2.720 153 T HA -0.138 4.212 4.350 0.000 0.000 0.268 153 T C 1.627 176.368 174.700 0.067 0.000 1.037 153 T CA 1.348 63.489 62.100 0.068 0.000 1.144 153 T CB -0.042 68.852 68.868 0.043 0.000 0.864 153 T HN 0.488 nan 8.240 nan 0.000 0.444 154 R N 0.330 120.861 120.500 0.052 0.000 2.371 154 R HA -0.078 4.262 4.340 0.000 0.000 0.226 154 R C 1.378 177.604 176.300 -0.124 0.000 1.132 154 R CA 0.805 56.888 56.100 -0.029 0.000 1.027 154 R CB -0.168 30.099 30.300 -0.054 0.000 0.848 154 R HN 0.490 nan 8.270 nan 0.000 0.479 155 H N -0.188 118.936 119.070 0.090 0.000 2.542 155 H HA 0.185 4.741 4.556 0.000 0.000 0.283 155 H C -0.083 175.296 175.328 0.085 0.000 1.059 155 H CA -0.168 55.944 56.048 0.108 0.000 1.162 155 H CB 0.390 30.240 29.762 0.147 0.000 1.539 155 H HN -0.003 nan 8.280 nan 0.000 0.543 156 R N 1.117 121.699 120.500 0.136 0.000 2.458 156 R HA 0.028 4.368 4.340 0.000 0.000 0.303 156 R C 0.389 176.779 176.300 0.150 0.000 1.013 156 R CA -0.024 56.150 56.100 0.122 0.000 1.026 156 R CB 0.318 30.667 30.300 0.082 0.000 0.948 156 R HN 0.251 nan 8.270 nan 0.000 0.417 157 L N 2.905 124.243 121.223 0.192 0.000 3.601 157 L HA -0.321 4.019 4.340 0.000 0.000 0.469 157 L C 1.357 178.362 176.870 0.226 0.000 1.294 157 L CA 0.333 55.352 54.840 0.299 0.000 0.829 157 L CB -1.253 41.047 42.059 0.401 0.000 1.628 157 L HN 0.769 nan 8.230 nan 0.000 0.868 158 R N -0.190 120.410 120.500 0.167 0.000 2.094 158 R HA -0.202 4.138 4.340 0.000 0.000 0.239 158 R C 2.123 178.448 176.300 0.043 0.000 1.137 158 R CA 2.084 58.278 56.100 0.156 0.000 0.943 158 R CB -0.709 29.734 30.300 0.239 0.000 0.850 158 R HN 0.760 nan 8.270 nan 0.000 0.433 159 T N 0.079 114.570 114.554 -0.105 0.000 2.684 159 T HA -0.163 4.187 4.350 0.000 0.000 0.267 159 T C 1.751 176.304 174.700 -0.245 0.000 1.036 159 T CA 1.404 63.349 62.100 -0.259 0.000 1.148 159 T CB -0.648 67.906 68.868 -0.524 0.000 0.863 159 T HN 0.183 nan 8.240 nan 0.000 0.436 160 F N 1.772 121.740 119.950 0.031 0.000 2.494 160 F HA 0.156 4.683 4.527 0.000 0.000 0.298 160 F C 2.543 178.353 175.800 0.016 0.000 1.106 160 F CA 0.416 58.428 58.000 0.019 0.000 1.452 160 F CB -0.338 38.672 39.000 0.017 0.000 1.085 160 F HN 0.041 nan 8.300 nan 0.000 0.569 161 R N -0.430 120.156 120.500 0.142 0.000 2.508 161 R HA 0.252 4.592 4.340 0.000 0.000 0.300 161 R C 1.296 177.626 176.300 0.051 0.000 0.970 161 R CA 0.462 56.617 56.100 0.091 0.000 1.102 161 R CB 0.634 30.982 30.300 0.080 0.000 1.246 161 R HN 0.215 nan 8.270 nan 0.000 0.539 162 G N 1.572 110.391 108.800 0.031 0.000 2.160 162 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 162 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 162 G C 0.541 175.455 174.900 0.024 0.000 1.008 162 G CA 0.004 45.112 45.100 0.013 0.000 0.724 162 G HN 0.300 nan 8.290 nan 0.000 0.514 163 L N 0.257 121.507 121.223 0.046 0.000 2.650 163 L HA 0.118 4.458 4.340 0.000 0.000 0.235 163 L C 2.007 178.927 176.870 0.084 0.000 1.149 163 L CA 0.552 55.437 54.840 0.075 0.000 0.887 163 L CB -0.347 41.786 42.059 0.122 0.000 1.021 163 L HN 0.346 nan 8.230 nan 0.000 0.441 164 T N -0.834 113.747 114.554 0.045 0.000 2.715 164 T HA 0.036 4.386 4.350 0.000 0.000 0.320 164 T C 1.515 176.230 174.700 0.025 0.000 1.046 164 T CA 0.416 62.538 62.100 0.036 0.000 0.983 164 T CB 1.123 69.987 68.868 -0.006 0.000 1.183 164 T HN 0.375 nan 8.240 nan 0.000 0.522 165 S N 1.013 116.726 115.700 0.022 0.000 2.343 165 S HA -0.050 4.420 4.470 0.000 0.000 0.212 165 S C 2.343 176.949 174.600 0.010 0.000 1.033 165 S CA 0.926 59.137 58.200 0.018 0.000 1.004 165 S CB -1.218 61.998 63.200 0.027 0.000 0.977 165 S HN 0.777 nan 8.310 nan 0.000 0.427 166 A N 1.860 124.683 122.820 0.006 0.000 2.070 166 A HA 0.228 4.548 4.320 0.000 0.000 0.220 166 A C 2.249 179.829 177.584 -0.007 0.000 1.159 166 A CA 1.516 53.553 52.037 0.001 0.000 0.656 166 A CB -1.699 17.295 19.000 -0.011 0.000 0.800 166 A HN 0.683 nan 8.150 nan 0.000 0.453 167 G N -0.181 108.614 108.800 -0.009 0.000 2.453 167 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 167 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 167 G C 1.763 176.663 174.900 0.000 0.000 1.201 167 G CA 0.934 46.029 45.100 -0.008 0.000 0.784 167 G HN 0.555 nan 8.290 nan 0.000 0.545 168 R N -0.061 120.441 120.500 0.004 0.000 2.092 168 R HA 0.063 4.403 4.340 0.000 0.000 0.231 168 R C 2.866 179.168 176.300 0.003 0.000 1.119 168 R CA 0.978 57.080 56.100 0.004 0.000 0.970 168 R CB -0.193 30.108 30.300 0.002 0.000 0.864 168 R HN 0.282 nan 8.270 nan 0.000 0.440 169 R N -0.204 120.298 120.500 0.004 0.000 2.066 169 R HA -0.134 4.206 4.340 0.000 0.000 0.232 169 R C 2.564 178.868 176.300 0.006 0.000 1.131 169 R CA 1.460 57.564 56.100 0.006 0.000 0.955 169 R CB -0.783 29.523 30.300 0.011 0.000 0.851 169 R HN 0.309 nan 8.270 nan 0.000 0.432 170 C N 1.283 120.585 119.300 0.003 0.000 2.422 170 C HA -0.037 4.423 4.460 0.000 0.000 0.279 170 C C 2.036 177.028 174.990 0.003 0.000 1.305 170 C CA 0.587 59.606 59.018 0.002 0.000 1.757 170 C CB -0.835 26.903 27.740 -0.004 0.000 1.962 170 C HN 0.338 nan 8.230 nan 0.000 0.499 171 R N 0.323 120.824 120.500 0.003 0.000 2.340 171 R HA 0.157 4.497 4.340 0.000 0.000 0.215 171 R C 1.592 177.894 176.300 0.003 0.000 1.017 171 R CA 0.632 56.734 56.100 0.003 0.000 1.111 171 R CB -0.663 29.640 30.300 0.004 0.000 1.049 171 R HN 0.736 nan 8.270 nan 0.000 0.490 172 G N 1.129 109.932 108.800 0.004 0.000 2.233 172 G HA2 -0.279 3.682 3.960 0.000 0.000 0.270 172 G HA3 -0.279 3.682 3.960 0.000 0.000 0.270 172 G C 0.504 175.406 174.900 0.002 0.000 1.011 172 G CA 0.109 45.211 45.100 0.004 0.000 0.762 172 G HN 0.394 nan 8.290 nan 0.000 0.511 173 L N -0.941 120.282 121.223 0.001 0.000 2.627 173 L HA 0.229 4.569 4.340 0.000 0.000 0.232 173 L C 2.713 179.582 176.870 -0.002 0.000 1.150 173 L CA -0.063 54.777 54.840 -0.001 0.000 0.917 173 L CB -0.171 41.887 42.059 -0.002 0.000 1.104 173 L HN 0.244 nan 8.230 nan 0.000 0.445 174 R N 0.490 120.990 120.500 0.000 0.000 2.082 174 R HA -0.055 4.285 4.340 0.000 0.000 0.234 174 R C 1.256 177.555 176.300 -0.002 0.000 1.136 174 R CA 1.103 57.202 56.100 -0.000 0.000 0.935 174 R CB -0.499 29.802 30.300 0.003 0.000 0.842 174 R HN 0.371 nan 8.270 nan 0.000 0.430 175 G N -0.053 108.747 108.800 -0.001 0.000 2.467 175 G HA2 0.006 3.966 3.960 0.000 0.000 0.257 175 G HA3 0.006 3.966 3.960 0.000 0.000 0.257 175 G C 0.056 174.954 174.900 -0.003 0.000 1.227 175 G CA -0.391 44.708 45.100 -0.001 0.000 0.835 175 G HN 0.324 nan 8.290 nan 0.000 0.556 176 Q N 0.998 120.796 119.800 -0.003 0.000 2.352 176 Q HA 0.160 4.500 4.340 0.000 0.000 0.212 176 Q C 1.556 177.554 176.000 -0.003 0.000 0.888 176 Q CA 0.393 56.193 55.803 -0.004 0.000 0.934 176 Q CB 0.963 29.697 28.738 -0.006 0.000 1.093 176 Q HN 0.635 nan 8.270 nan 0.000 0.523 177 G N 0.925 109.724 108.800 -0.002 0.000 3.310 177 G HA2 0.124 4.084 3.960 0.000 0.000 0.176 177 G HA3 0.124 4.084 3.960 0.000 0.000 0.176 177 G C -0.660 174.240 174.900 -0.001 0.000 1.307 177 G CA -0.548 44.551 45.100 -0.002 0.000 0.935 177 G HN -0.013 nan 8.290 nan 0.000 0.628 178 K N 0.538 120.937 120.400 -0.001 0.000 2.550 178 K HA 0.269 4.589 4.320 0.000 0.000 0.280 178 K C 1.121 177.722 176.600 0.000 0.000 0.987 178 K CA 1.338 57.625 56.287 -0.000 0.000 1.048 178 K CB -0.098 32.402 32.500 0.000 0.000 0.879 178 K HN 1.184 nan 8.250 nan 0.000 0.491 179 G N 1.896 110.697 108.800 0.001 0.000 2.279 179 G HA2 -0.304 3.656 3.960 0.000 0.000 0.223 179 G HA3 -0.304 3.656 3.960 0.000 0.000 0.223 179 G C 0.431 175.332 174.900 0.001 0.000 1.015 179 G CA 0.413 45.514 45.100 0.001 0.000 0.621 179 G HN 0.820 nan 8.290 nan 0.000 0.506 180 S N 0.522 116.222 115.700 0.000 0.000 2.622 180 S HA 0.439 4.909 4.470 0.000 0.000 0.236 180 S C 1.271 175.870 174.600 -0.001 0.000 0.956 180 S CA 0.884 59.084 58.200 -0.000 0.000 0.971 180 S CB 0.625 63.824 63.200 -0.001 0.000 0.782 180 S HN 0.416 nan 8.310 nan 0.000 0.468 181 E N 2.466 122.666 120.200 -0.000 0.000 2.077 181 E HA -0.047 4.303 4.350 0.000 0.000 0.193 181 E C 1.588 178.188 176.600 -0.001 0.000 0.989 181 E CA 1.068 57.468 56.400 -0.001 0.000 0.800 181 E CB -0.018 29.682 29.700 -0.001 0.000 0.746 181 E HN 0.436 nan 8.360 nan 0.000 0.452 182 K N 0.021 120.421 120.400 -0.000 0.000 2.374 182 K HA 0.165 4.485 4.320 0.000 0.000 0.196 182 K C 1.416 178.016 176.600 0.001 0.000 1.023 182 K CA 0.148 56.435 56.287 0.000 0.000 1.103 182 K CB 0.873 33.373 32.500 0.000 0.000 0.848 182 K HN 0.054 nan 8.250 nan 0.000 0.528 183 V N 0.549 120.464 119.914 0.000 0.000 2.521 183 V HA 0.043 4.163 4.120 0.000 0.000 0.239 183 V C 1.144 177.238 176.094 -0.000 0.000 1.053 183 V CA 0.469 62.770 62.300 0.001 0.000 1.073 183 V CB 0.040 31.864 31.823 0.001 0.000 0.746 183 V HN 0.188 nan 8.190 nan 0.000 0.476 184 R N 1.793 122.292 120.500 -0.001 0.000 2.457 184 R HA 0.244 4.584 4.340 0.000 0.000 0.284 184 R C -1.893 174.406 176.300 -0.002 0.000 1.024 184 R CA -1.436 54.663 56.100 -0.002 0.000 1.025 184 R CB 1.403 31.701 30.300 -0.003 0.000 1.063 184 R HN 0.130 nan 8.270 nan 0.000 0.493 185 P HA 0.059 nan 4.420 nan 0.000 0.255 185 P C -1.071 176.228 177.300 -0.002 0.000 1.248 185 P CA 0.297 63.395 63.100 -0.003 0.000 0.807 185 P CB 0.520 32.218 31.700 -0.004 0.000 1.150 186 S N -1.636 114.064 115.700 -0.001 0.000 2.604 186 S HA 0.185 4.655 4.470 0.000 0.000 0.296 186 S C 0.425 175.026 174.600 0.002 0.000 1.097 186 S CA -0.797 57.404 58.200 0.001 0.000 0.883 186 S CB 0.072 63.273 63.200 0.001 0.000 1.081 186 S HN -0.145 nan 8.310 nan 0.000 0.448 187 L N 2.165 123.390 121.223 0.003 0.000 1.990 187 L HA -0.086 4.254 4.340 0.000 0.000 0.213 187 L C 3.002 179.874 176.870 0.003 0.000 1.072 187 L CA 2.069 56.911 54.840 0.003 0.000 0.755 187 L CB -0.457 41.605 42.059 0.005 0.000 0.889 187 L HN 0.898 nan 8.230 nan 0.000 0.432 188 R N -0.327 120.175 120.500 0.004 0.000 2.103 188 R HA -0.201 4.139 4.340 0.000 0.000 0.242 188 R C 2.280 178.581 176.300 0.002 0.000 1.142 188 R CA 1.842 57.944 56.100 0.004 0.000 0.960 188 R CB -0.417 29.886 30.300 0.005 0.000 0.858 188 R HN 0.237 nan 8.270 nan 0.000 0.439 189 V N 1.560 121.475 119.914 0.001 0.000 2.626 189 V HA -0.140 3.980 4.120 0.000 0.000 0.252 189 V C 0.894 176.988 176.094 0.000 0.000 1.067 189 V CA 1.664 63.965 62.300 0.000 0.000 1.081 189 V CB -0.358 31.465 31.823 -0.000 0.000 0.686 189 V HN 0.407 nan 8.190 nan 0.000 0.468 190 N N 0.421 119.122 118.700 0.000 0.000 2.313 190 N HA 0.130 4.870 4.740 0.000 0.000 0.207 190 N C 1.297 176.807 175.510 0.000 0.000 1.141 190 N CA 0.870 53.920 53.050 0.000 0.000 0.830 190 N CB 0.496 38.983 38.487 0.000 0.000 1.008 190 N HN 0.619 nan 8.380 nan 0.000 0.481 191 G N 1.199 109.999 108.800 0.000 0.000 2.179 191 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 191 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 191 G C 0.456 175.356 174.900 0.001 0.000 1.010 191 G CA 0.533 45.633 45.100 0.000 0.000 0.736 191 G HN 0.749 nan 8.290 nan 0.000 0.513 192 A N -1.582 121.239 122.820 0.002 0.000 2.667 192 A HA -0.122 4.198 4.320 0.000 0.000 0.298 192 A C 1.031 178.616 177.584 0.001 0.000 1.483 192 A CA 2.196 54.234 52.037 0.002 0.000 0.738 192 A CB -1.556 17.445 19.000 0.002 0.000 1.067 192 A HN 1.278 nan 8.150 nan 0.000 0.451 193 K N -0.862 119.539 120.400 0.001 0.000 2.618 193 K HA 0.549 4.869 4.320 0.000 0.000 0.207 193 K C 0.385 176.986 176.600 0.001 0.000 1.058 193 K CA 0.658 56.945 56.287 0.001 0.000 1.086 193 K CB 0.798 33.298 32.500 0.000 0.000 0.827 193 K HN 1.144 nan 8.250 nan 0.000 0.481 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486