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 2qv1_1_A DATA FIRST_RESID 55 DATA SEQUENCE VEGEVQIMST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 55 V HA 0.000 nan 4.120 nan 0.000 0.244 55 V C 0.000 176.093 176.094 -0.001 0.000 1.182 55 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 55 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 56 E N 1.919 122.120 120.200 0.002 0.000 2.221 56 E HA 0.765 5.115 4.350 -0.000 0.000 0.268 56 E C 0.045 176.649 176.600 0.007 0.000 0.933 56 E CA -0.681 55.721 56.400 0.003 0.000 0.809 56 E CB 2.693 32.396 29.700 0.005 0.000 1.190 56 E HN 0.846 nan 8.360 nan 0.000 0.406 57 G N 0.759 109.563 108.800 0.007 0.000 2.416 57 G HA2 0.261 4.221 3.960 -0.000 0.000 0.329 57 G HA3 0.261 4.221 3.960 -0.000 0.000 0.329 57 G C -0.119 174.796 174.900 0.024 0.000 1.173 57 G CA -0.400 44.708 45.100 0.013 0.000 0.929 57 G HN 0.426 nan 8.290 nan 0.000 0.475 58 E N -0.084 120.137 120.200 0.034 0.000 2.230 58 E HA 0.081 4.431 4.350 -0.000 0.000 0.192 58 E C 0.702 177.340 176.600 0.065 0.000 0.987 58 E CA 0.439 56.870 56.400 0.052 0.000 0.841 58 E CB 0.537 30.270 29.700 0.055 0.000 0.783 58 E HN 0.222 nan 8.360 nan 0.000 0.481 59 V N 2.715 122.659 119.914 0.050 0.000 2.448 59 V HA 0.231 4.351 4.120 -0.000 0.000 0.295 59 V C -0.697 175.414 176.094 0.029 0.000 1.025 59 V CA -0.950 61.383 62.300 0.056 0.000 0.859 59 V CB 1.613 33.467 31.823 0.052 0.000 0.988 59 V HN 0.074 nan 8.190 nan 0.000 0.431 60 Q N 4.902 124.720 119.800 0.029 0.000 2.312 60 Q HA 0.611 4.951 4.340 -0.000 0.000 0.263 60 Q C -0.821 175.156 176.000 -0.040 0.000 0.995 60 Q CA -0.685 55.109 55.803 -0.014 0.000 0.853 60 Q CB 2.460 31.181 28.738 -0.028 0.000 1.300 60 Q HN 0.675 nan 8.270 nan 0.000 0.448 61 I N 2.864 123.391 120.570 -0.073 0.000 2.396 61 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 61 I C 0.269 176.278 176.117 -0.179 0.000 1.056 61 I CA 0.051 61.284 61.300 -0.113 0.000 1.365 61 I CB 0.343 38.280 38.000 -0.105 0.000 1.407 61 I HN 0.435 nan 8.210 nan 0.000 0.509 62 M N 4.457 123.882 119.600 -0.290 0.000 2.662 62 M HA 0.453 4.933 4.480 -0.000 0.000 0.310 62 M C -0.460 175.517 176.300 -0.539 0.000 1.204 62 M CA -0.463 54.570 55.300 -0.445 0.000 0.891 62 M CB 2.457 34.697 32.600 -0.599 0.000 1.732 62 M HN 0.495 nan 8.290 nan 0.000 0.467 63 S N -0.094 115.346 115.700 -0.432 0.000 2.541 63 S HA 0.690 5.160 4.470 -0.000 0.000 0.280 63 S C -1.019 173.481 174.600 -0.168 0.000 1.112 63 S CA -0.432 57.604 58.200 -0.274 0.000 0.925 63 S CB 2.076 65.185 63.200 -0.152 0.000 1.067 63 S HN 0.755 nan 8.310 nan 0.000 0.479 64 T N 1.582 116.121 114.554 -0.025 0.000 2.807 64 T HA 0.707 5.057 4.350 -0.000 0.000 0.277 64 T C 1.305 176.031 174.700 0.043 0.000 1.006 64 T CA 0.225 62.364 62.100 0.064 0.000 1.006 64 T CB 1.048 70.041 68.868 0.208 0.000 1.274 64 T HN 0.719 nan 8.240 nan 0.000 0.569 65 A N 0.135 122.982 122.820 0.044 0.000 1.898 65 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 65 A C 2.154 179.763 177.584 0.042 0.000 1.181 65 A CA 2.470 54.526 52.037 0.031 0.000 0.620 65 A CB -1.150 17.866 19.000 0.026 0.000 0.819 65 A HN 0.902 nan 8.150 nan 0.000 0.442 66 T N -4.130 110.460 114.554 0.061 0.000 3.022 66 T HA 0.333 4.683 4.350 -0.000 0.000 0.250 66 T C 0.530 175.281 174.700 0.085 0.000 1.060 66 T CA 0.456 62.593 62.100 0.061 0.000 1.013 66 T CB 0.088 68.989 68.868 0.054 0.000 0.982 66 T HN 0.458 nan 8.240 nan 0.000 0.508 67 Q N -0.146 119.728 119.800 0.124 0.000 2.462 67 Q HA 0.579 4.919 4.340 -0.000 0.000 0.285 67 Q C -1.863 174.270 176.000 0.222 0.000 1.035 67 Q CA -0.674 55.242 55.803 0.189 0.000 0.799 67 Q CB 2.586 31.461 28.738 0.229 0.000 1.452 67 Q HN 0.170 nan 8.270 nan 0.000 0.404 68 T N 1.966 116.675 114.554 0.258 0.000 2.971 68 T HA 0.770 5.120 4.350 -0.000 0.000 0.304 68 T C -1.678 173.177 174.700 0.257 0.000 1.038 68 T CA -0.333 61.842 62.100 0.126 0.000 1.007 68 T CB 0.431 69.311 68.868 0.020 0.000 1.055 68 T HN 0.488 nan 8.240 nan 0.000 0.451 69 F N 2.309 122.268 119.950 0.015 0.000 3.016 69 F HA 0.823 5.350 4.527 -0.000 0.000 0.324 69 F C -1.991 173.825 175.800 0.028 0.000 1.196 69 F CA -1.514 56.499 58.000 0.023 0.000 0.929 69 F CB 0.949 39.951 39.000 0.004 0.000 1.440 69 F HN 0.422 nan 8.300 nan 0.000 0.505 70 L N 1.200 122.577 121.223 0.257 0.000 2.303 70 L HA 0.953 5.293 4.340 -0.000 0.000 0.266 70 L C -0.504 176.520 176.870 0.257 0.000 1.011 70 L CA -1.200 53.729 54.840 0.149 0.000 0.818 70 L CB 1.928 44.069 42.059 0.137 0.000 1.326 70 L HN 0.970 nan 8.230 nan 0.000 0.435 71 A N 0.136 123.072 122.820 0.194 0.000 2.454 71 A HA 0.861 5.181 4.320 -0.000 0.000 0.302 71 A C -0.959 176.749 177.584 0.208 0.000 1.079 71 A CA -0.445 51.748 52.037 0.260 0.000 0.731 71 A CB 1.955 21.146 19.000 0.317 0.000 1.299 71 A HN 0.563 nan 8.150 nan 0.000 0.413 72 T N 0.893 115.600 114.554 0.255 0.000 2.841 72 T HA 0.410 4.760 4.350 -0.000 0.000 0.285 72 T C -0.667 174.213 174.700 0.300 0.000 0.991 72 T CA -0.185 62.051 62.100 0.226 0.000 0.966 72 T CB 0.712 69.697 68.868 0.195 0.000 0.962 72 T HN 0.715 nan 8.240 nan 0.000 0.438 73 C N 4.497 123.928 119.300 0.217 0.000 2.499 73 C HA 0.651 5.111 4.460 -0.000 0.000 0.386 73 C C 0.200 175.340 174.990 0.250 0.000 1.293 73 C CA -0.605 58.542 59.018 0.216 0.000 1.884 73 C CB -1.532 26.280 27.740 0.120 0.000 2.509 73 C HN 0.721 nan 8.230 nan 0.000 0.566 74 I N 3.892 124.682 120.570 0.366 0.000 2.644 74 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 74 I C -0.542 175.779 176.117 0.339 0.000 1.180 74 I CA -0.469 61.018 61.300 0.311 0.000 1.040 74 I CB 1.758 39.913 38.000 0.258 0.000 1.255 74 I HN 0.608 nan 8.210 nan 0.000 0.422 75 N N 4.312 123.123 118.700 0.184 0.000 2.727 75 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 75 N C 0.874 176.472 175.510 0.147 0.000 1.048 75 N CA 1.571 54.712 53.050 0.153 0.000 0.714 75 N CB -1.001 37.588 38.487 0.171 0.000 0.959 75 N HN 1.200 nan 8.380 nan 0.000 0.544 76 G N -3.426 105.441 108.800 0.112 0.000 2.179 76 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 76 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 76 G C 0.040 174.957 174.900 0.029 0.000 0.977 76 G CA 0.444 45.584 45.100 0.068 0.000 0.641 76 G HN 0.555 nan 8.290 nan 0.000 0.533 77 V N 0.310 120.228 119.914 0.006 0.000 2.547 77 V HA 0.603 4.723 4.120 -0.000 0.000 0.299 77 V C 0.711 176.587 176.094 -0.364 0.000 1.040 77 V CA -0.439 61.682 62.300 -0.298 0.000 0.913 77 V CB 1.823 33.187 31.823 -0.766 0.000 0.992 77 V HN 0.624 nan 8.190 nan 0.000 0.449 78 C N 6.123 125.248 119.300 -0.291 0.000 2.223 78 C HA 0.633 5.093 4.460 -0.000 0.000 0.324 78 C C -0.604 174.379 174.990 -0.012 0.000 1.196 78 C CA -0.907 58.096 59.018 -0.026 0.000 1.628 78 C CB -1.400 26.433 27.740 0.154 0.000 2.229 78 C HN 0.814 nan 8.230 nan 0.000 0.486 79 W N 4.083 125.485 121.300 0.169 0.000 2.516 79 W HA 0.700 5.360 4.660 -0.000 0.000 0.343 79 W C 0.597 177.192 176.519 0.127 0.000 1.094 79 W CA -0.269 57.130 57.345 0.091 0.000 1.250 79 W CB 1.498 30.981 29.460 0.037 0.000 1.308 79 W HN 0.672 nan 8.180 nan 0.000 0.588 80 T N -0.382 114.354 114.554 0.304 0.000 2.661 80 T HA 0.458 4.808 4.350 -0.000 0.000 0.305 80 T C -1.450 173.277 174.700 0.044 0.000 1.441 80 T CA -0.734 61.498 62.100 0.218 0.000 0.999 80 T CB 0.428 69.520 68.868 0.373 0.000 1.650 80 T HN 0.479 nan 8.240 nan 0.000 0.489 81 V N 2.237 122.083 119.914 -0.113 0.000 2.465 81 V HA 0.473 4.593 4.120 -0.000 0.000 0.279 81 V C 1.169 177.073 176.094 -0.317 0.000 1.045 81 V CA -0.454 61.693 62.300 -0.255 0.000 0.938 81 V CB 0.557 32.052 31.823 -0.547 0.000 0.986 81 V HN 0.932 nan 8.190 nan 0.000 0.467 82 Y N 4.560 124.717 120.300 -0.238 0.000 2.193 82 Y HA -0.286 4.264 4.550 -0.000 0.000 0.285 82 Y C 2.472 178.253 175.900 -0.198 0.000 1.166 82 Y CA 2.572 60.563 58.100 -0.183 0.000 1.181 82 Y CB -0.228 38.180 38.460 -0.087 0.000 0.976 82 Y HN 0.917 nan 8.280 nan 0.000 0.520 83 H N -2.251 116.799 119.070 -0.033 0.000 2.563 83 H HA 0.121 4.677 4.556 -0.000 0.000 0.272 83 H C 1.700 176.855 175.328 -0.290 0.000 1.005 83 H CA 0.771 56.760 56.048 -0.099 0.000 1.171 83 H CB -0.220 29.520 29.762 -0.038 0.000 1.351 83 H HN 0.488 nan 8.280 nan 0.000 0.602 84 G N 0.279 108.654 108.800 -0.708 0.000 2.763 84 G HA2 0.182 4.142 3.960 -0.000 0.000 0.205 84 G HA3 0.182 4.142 3.960 -0.000 0.000 0.205 84 G C 1.647 176.038 174.900 -0.848 0.000 1.137 84 G CA 0.395 44.872 45.100 -1.038 0.000 0.839 84 G HN 0.474 nan 8.290 nan 0.000 0.596 85 A N -0.196 122.224 122.820 -0.666 0.000 2.169 85 A HA 0.530 4.850 4.320 -0.000 0.000 0.210 85 A C 1.884 179.328 177.584 -0.234 0.000 1.168 85 A CA 1.389 53.337 52.037 -0.149 0.000 0.813 85 A CB -0.586 18.519 19.000 0.175 0.000 0.861 85 A HN 1.659 nan 8.150 nan 0.000 0.481 86 G N -0.104 108.324 108.800 -0.620 0.000 2.611 86 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.301 86 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.301 86 G C 0.976 175.561 174.900 -0.526 0.000 1.233 86 G CA 1.712 46.279 45.100 -0.888 0.000 0.993 86 G HN 1.305 nan 8.290 nan 0.000 0.553 87 T N -1.292 113.152 114.554 -0.183 0.000 3.069 87 T HA 0.432 4.782 4.350 -0.000 0.000 0.252 87 T C 1.129 175.865 174.700 0.061 0.000 1.053 87 T CA 0.803 62.901 62.100 -0.003 0.000 0.964 87 T CB 0.165 69.072 68.868 0.065 0.000 1.005 87 T HN 0.704 nan 8.240 nan 0.000 0.532 88 R N 2.675 123.224 120.500 0.081 0.000 2.740 88 R HA 0.166 4.506 4.340 -0.000 0.000 0.263 88 R C 0.634 177.139 176.300 0.342 0.000 0.997 88 R CA 0.766 56.972 56.100 0.176 0.000 1.108 88 R CB 0.258 30.672 30.300 0.190 0.000 0.969 88 R HN 0.550 nan 8.270 nan 0.000 0.431 89 T N 0.285 114.985 114.554 0.243 0.000 2.874 89 T HA 0.386 4.736 4.350 -0.000 0.000 0.281 89 T C 0.430 175.129 174.700 -0.001 0.000 0.994 89 T CA -0.869 61.377 62.100 0.242 0.000 1.015 89 T CB 0.908 69.830 68.868 0.090 0.000 1.028 89 T HN 0.509 nan 8.240 nan 0.000 0.523 90 I N 1.244 121.596 120.570 -0.364 0.000 2.392 90 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 90 I C 0.486 176.390 176.117 -0.356 0.000 0.985 90 I CA -1.092 59.794 61.300 -0.691 0.000 1.221 90 I CB 1.001 38.190 38.000 -1.352 0.000 1.366 90 I HN 0.999 nan 8.210 nan 0.000 0.467 91 A N 5.582 128.232 122.820 -0.284 0.000 2.462 91 A HA 0.505 4.825 4.320 -0.000 0.000 0.243 91 A C -0.054 177.426 177.584 -0.174 0.000 1.076 91 A CA 0.306 52.233 52.037 -0.182 0.000 0.773 91 A CB 0.081 18.991 19.000 -0.151 0.000 1.010 91 A HN 0.823 nan 8.150 nan 0.000 0.493 92 S N 1.350 116.977 115.700 -0.122 0.000 2.607 92 S HA 0.726 5.196 4.470 -0.000 0.000 0.273 92 S C -2.484 172.073 174.600 -0.072 0.000 1.148 92 S CA -0.822 57.317 58.200 -0.100 0.000 0.833 92 S CB 1.679 64.824 63.200 -0.093 0.000 1.130 92 S HN 0.419 nan 8.310 nan 0.000 0.470 93 P HA 0.106 nan 4.420 nan 0.000 0.239 93 P C 0.223 177.499 177.300 -0.039 0.000 1.184 93 P CA 0.700 63.771 63.100 -0.047 0.000 0.760 93 P CB -0.108 31.567 31.700 -0.042 0.000 0.884 94 K N -0.135 120.241 120.400 -0.041 0.000 2.440 94 K HA 0.398 4.718 4.320 -0.000 0.000 0.206 94 K C 0.770 177.349 176.600 -0.034 0.000 1.025 94 K CA 0.157 56.425 56.287 -0.033 0.000 1.135 94 K CB 0.539 33.021 32.500 -0.030 0.000 0.856 94 K HN 0.137 nan 8.250 nan 0.000 0.502 95 G N 2.804 111.579 108.800 -0.041 0.000 2.710 95 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.668 95 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.668 95 G C -2.954 171.917 174.900 -0.049 0.000 1.320 95 G CA -1.247 43.829 45.100 -0.040 0.000 0.860 95 G HN -0.049 nan 8.290 nan 0.000 0.538 96 P HA 0.410 nan 4.420 nan 0.000 0.266 96 P C -0.170 177.108 177.300 -0.036 0.000 1.195 96 P CA 0.005 63.076 63.100 -0.049 0.000 0.768 96 P CB 1.165 32.850 31.700 -0.025 0.000 0.838 97 V N 4.483 124.368 119.914 -0.049 0.000 2.555 97 V HA 0.352 4.472 4.120 -0.000 0.000 0.302 97 V C 0.746 176.894 176.094 0.089 0.000 1.038 97 V CA -0.939 61.357 62.300 -0.006 0.000 0.887 97 V CB 1.528 33.327 31.823 -0.039 0.000 0.991 97 V HN 0.474 nan 8.190 nan 0.000 0.434 98 I N 1.357 121.993 120.570 0.111 0.000 2.612 98 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 98 I C 0.373 176.627 176.117 0.228 0.000 1.011 98 I CA -0.494 60.901 61.300 0.158 0.000 1.326 98 I CB 0.597 38.636 38.000 0.065 0.000 1.427 98 I HN 0.605 nan 8.210 nan 0.000 0.537 99 Q N 3.908 123.816 119.800 0.180 0.000 2.386 99 Q HA 0.065 4.405 4.340 -0.000 0.000 0.282 99 Q C 0.249 176.169 176.000 -0.134 0.000 1.050 99 Q CA 0.473 56.220 55.803 -0.093 0.000 0.918 99 Q CB 1.016 29.599 28.738 -0.259 0.000 1.266 99 Q HN 0.745 nan 8.270 nan 0.000 0.423 100 M N 0.645 120.092 119.600 -0.255 0.000 2.516 100 M HA 0.110 4.589 4.480 -0.000 0.000 0.259 100 M C -0.575 175.273 176.300 -0.753 0.000 1.146 100 M CA 0.753 55.752 55.300 -0.501 0.000 1.122 100 M CB 0.581 32.794 32.600 -0.645 0.000 1.341 100 M HN 0.465 nan 8.290 nan 0.000 0.478 101 Y N -0.727 119.483 120.300 -0.149 0.000 2.457 101 Y HA 0.482 5.032 4.550 -0.000 0.000 0.343 101 Y C -0.542 175.310 175.900 -0.079 0.000 0.994 101 Y CA -1.082 56.975 58.100 -0.072 0.000 1.031 101 Y CB 1.983 40.445 38.460 0.002 0.000 1.246 101 Y HN -0.261 nan 8.280 nan 0.000 0.449 102 T N 2.675 117.303 114.554 0.123 0.000 3.031 102 T HA 0.227 4.577 4.350 -0.000 0.000 0.305 102 T C -1.043 173.694 174.700 0.062 0.000 0.985 102 T CA -0.884 61.266 62.100 0.084 0.000 1.008 102 T CB 0.630 69.538 68.868 0.066 0.000 1.005 102 T HN 0.531 nan 8.240 nan 0.000 0.444 103 N N 3.384 122.107 118.700 0.038 0.000 2.765 103 N HA 0.163 4.903 4.740 -0.000 0.000 0.277 103 N C 1.148 176.592 175.510 -0.109 0.000 1.750 103 N CA -0.316 52.725 53.050 -0.015 0.000 0.827 103 N CB 0.551 39.054 38.487 0.028 0.000 1.200 103 N HN 0.308 nan 8.380 nan 0.000 0.494 104 V N 0.572 120.335 119.914 -0.251 0.000 2.370 104 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 104 V C 1.605 177.559 176.094 -0.233 0.000 1.068 104 V CA 1.741 63.778 62.300 -0.438 0.000 1.061 104 V CB -0.316 31.162 31.823 -0.574 0.000 0.656 104 V HN 0.427 nan 8.190 nan 0.000 0.455 105 D N -0.206 120.102 120.400 -0.152 0.000 2.203 105 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 105 D C 2.181 178.430 176.300 -0.086 0.000 0.997 105 D CA 1.433 55.372 54.000 -0.102 0.000 0.863 105 D CB -0.117 40.639 40.800 -0.074 0.000 0.928 105 D HN 0.590 nan 8.370 nan 0.000 0.458 106 Q N -0.737 119.015 119.800 -0.079 0.000 2.217 106 Q HA 0.075 4.415 4.340 -0.000 0.000 0.217 106 Q C -0.378 175.599 176.000 -0.038 0.000 0.844 106 Q CA -0.031 55.736 55.803 -0.059 0.000 0.957 106 Q CB 1.290 29.993 28.738 -0.058 0.000 1.127 106 Q HN -0.001 nan 8.270 nan 0.000 0.503 107 D N 0.710 121.086 120.400 -0.039 0.000 2.800 107 D HA -0.177 4.463 4.640 -0.000 0.000 0.232 107 D C -1.456 174.879 176.300 0.058 0.000 1.137 107 D CA 0.465 54.486 54.000 0.035 0.000 0.718 107 D CB -0.908 39.937 40.800 0.075 0.000 1.084 107 D HN 0.216 nan 8.370 nan 0.000 0.432 108 L N 0.067 121.322 121.223 0.053 0.000 2.409 108 L HA 0.725 5.065 4.340 -0.000 0.000 0.272 108 L C -0.857 176.089 176.870 0.126 0.000 0.980 108 L CA -0.847 54.041 54.840 0.081 0.000 0.826 108 L CB 2.038 44.122 42.059 0.042 0.000 1.268 108 L HN 0.054 nan 8.230 nan 0.000 0.407 109 V N 1.402 121.371 119.914 0.091 0.000 2.962 109 V HA 1.080 5.200 4.120 -0.000 0.000 0.313 109 V C -0.214 175.810 176.094 -0.116 0.000 1.099 109 V CA -0.010 62.264 62.300 -0.043 0.000 0.971 109 V CB 1.489 33.139 31.823 -0.289 0.000 1.028 109 V HN 0.981 nan 8.190 nan 0.000 0.430 110 G N 2.536 111.180 108.800 -0.259 0.000 2.591 110 G HA2 0.665 4.625 3.960 -0.000 0.000 0.306 110 G HA3 0.665 4.625 3.960 -0.000 0.000 0.306 110 G C -1.353 173.261 174.900 -0.476 0.000 1.334 110 G CA -0.621 44.176 45.100 -0.506 0.000 0.981 110 G HN 0.724 nan 8.290 nan 0.000 0.491 111 W N 0.267 121.444 121.300 -0.204 0.000 2.762 111 W HA 0.438 5.098 4.660 -0.000 0.000 0.355 111 W C -2.327 174.082 176.519 -0.184 0.000 1.124 111 W CA -2.033 55.223 57.345 -0.148 0.000 1.141 111 W CB 1.644 31.051 29.460 -0.088 0.000 1.432 111 W HN 0.265 nan 8.180 nan 0.000 0.586 112 P HA 0.098 nan 4.420 nan 0.000 0.271 112 P C -0.335 176.984 177.300 0.033 0.000 1.216 112 P CA 0.153 63.273 63.100 0.034 0.000 0.776 112 P CB 0.371 32.084 31.700 0.021 0.000 0.881 113 A N 5.406 128.231 122.820 0.009 0.000 2.546 113 A HA 0.294 4.614 4.320 -0.000 0.000 0.243 113 A C -1.641 175.940 177.584 -0.005 0.000 1.063 113 A CA -0.609 51.434 52.037 0.011 0.000 0.757 113 A CB -1.213 17.798 19.000 0.017 0.000 0.991 113 A HN 0.433 nan 8.150 nan 0.000 0.503 114 P HA 0.151 nan 4.420 nan 0.000 0.274 114 P C -0.566 176.715 177.300 -0.031 0.000 1.256 114 P CA -0.387 62.685 63.100 -0.046 0.000 0.795 114 P CB 0.446 32.101 31.700 -0.075 0.000 1.038 115 Q N -0.430 119.347 119.800 -0.038 0.000 2.361 115 Q HA 0.334 4.674 4.340 -0.000 0.000 0.276 115 Q C 1.118 177.102 176.000 -0.027 0.000 1.022 115 Q CA 0.938 56.724 55.803 -0.029 0.000 0.898 115 Q CB -0.161 28.558 28.738 -0.032 0.000 1.246 115 Q HN 0.875 nan 8.270 nan 0.000 0.410 116 G N 1.105 109.894 108.800 -0.018 0.000 2.143 116 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.249 116 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.249 116 G C 0.030 174.925 174.900 -0.009 0.000 0.981 116 G CA 0.293 45.383 45.100 -0.016 0.000 0.665 116 G HN 0.745 nan 8.290 nan 0.000 0.528 117 S N -1.274 114.424 115.700 -0.004 0.000 2.607 117 S HA 0.865 5.335 4.470 -0.000 0.000 0.303 117 S C -0.299 174.310 174.600 0.015 0.000 1.086 117 S CA -0.387 57.817 58.200 0.008 0.000 0.995 117 S CB 2.868 66.075 63.200 0.012 0.000 1.084 117 S HN 0.794 nan 8.310 nan 0.000 0.507 118 R N 0.385 120.900 120.500 0.025 0.000 2.750 118 R HA 0.622 4.962 4.340 -0.000 0.000 0.281 118 R C -1.013 175.311 176.300 0.041 0.000 0.972 118 R CA -0.443 55.673 56.100 0.027 0.000 0.912 118 R CB 2.117 32.430 30.300 0.023 0.000 1.187 118 R HN 0.723 nan 8.270 nan 0.000 0.464 119 S N 2.442 118.167 115.700 0.041 0.000 2.578 119 S HA 0.426 4.896 4.470 -0.000 0.000 0.283 119 S C -0.403 174.222 174.600 0.042 0.000 1.195 119 S CA -0.629 57.605 58.200 0.057 0.000 1.050 119 S CB 0.810 64.044 63.200 0.058 0.000 1.012 119 S HN 0.411 nan 8.310 nan 0.000 0.511 120 L N 2.770 124.027 121.223 0.055 0.000 2.350 120 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 120 L C 0.282 177.139 176.870 -0.022 0.000 1.099 120 L CA -0.405 54.450 54.840 0.025 0.000 0.808 120 L CB 1.364 43.454 42.059 0.052 0.000 1.149 120 L HN 0.585 nan 8.230 nan 0.000 0.442 121 T N 4.270 118.751 114.554 -0.121 0.000 2.869 121 T HA 0.261 4.611 4.350 -0.000 0.000 0.295 121 T C -2.370 172.224 174.700 -0.178 0.000 0.987 121 T CA -1.014 60.947 62.100 -0.231 0.000 1.109 121 T CB 1.010 69.550 68.868 -0.547 0.000 0.932 121 T HN 0.346 nan 8.240 nan 0.000 0.518 122 P HA 0.168 nan 4.420 nan 0.000 0.271 122 P C -0.124 177.197 177.300 0.035 0.000 1.218 122 P CA -0.779 62.305 63.100 -0.026 0.000 0.780 122 P CB 0.329 32.013 31.700 -0.027 0.000 0.901 123 C N 3.424 122.783 119.300 0.098 0.000 2.651 123 C HA 0.157 4.617 4.460 -0.000 0.000 0.410 123 C C 1.748 176.797 174.990 0.098 0.000 1.372 123 C CA 0.775 59.885 59.018 0.152 0.000 1.707 123 C CB -1.680 26.114 27.740 0.091 0.000 2.501 123 C HN 0.747 nan 8.230 nan 0.000 0.598 124 T N 1.345 115.973 114.554 0.123 0.000 3.105 124 T HA 0.080 4.430 4.350 -0.000 0.000 0.253 124 T C 1.077 175.809 174.700 0.054 0.000 1.047 124 T CA 0.358 62.501 62.100 0.072 0.000 0.944 124 T CB -0.530 68.380 68.868 0.069 0.000 1.016 124 T HN 0.814 nan 8.240 nan 0.000 0.544 125 C N 0.304 119.635 119.300 0.052 0.000 2.527 125 C HA 0.687 5.147 4.460 -0.000 0.000 0.280 125 C C 2.589 177.587 174.990 0.012 0.000 1.353 125 C CA 0.140 59.170 59.018 0.020 0.000 1.749 125 C CB -0.739 26.989 27.740 -0.020 0.000 2.088 125 C HN 0.784 nan 8.230 nan 0.000 0.508 126 G N 0.526 109.336 108.800 0.017 0.000 2.279 126 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.223 126 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.223 126 G C 0.506 175.412 174.900 0.010 0.000 1.015 126 G CA 0.430 45.539 45.100 0.015 0.000 0.621 126 G HN 0.638 nan 8.290 nan 0.000 0.506 127 S N 0.104 115.806 115.700 0.005 0.000 2.553 127 S HA 0.371 4.841 4.470 -0.000 0.000 0.271 127 S C 1.500 176.096 174.600 -0.007 0.000 1.362 127 S CA 1.231 59.432 58.200 0.001 0.000 1.010 127 S CB 0.715 63.919 63.200 0.006 0.000 0.865 127 S HN 0.812 nan 8.310 nan 0.000 0.543 128 S N 1.156 116.847 115.700 -0.014 0.000 2.539 128 S HA 0.184 4.654 4.470 -0.000 0.000 0.221 128 S C -0.601 173.956 174.600 -0.071 0.000 0.987 128 S CA -0.433 57.752 58.200 -0.026 0.000 0.929 128 S CB 0.103 63.297 63.200 -0.010 0.000 0.832 128 S HN 0.696 nan 8.310 nan 0.000 0.492 129 D N 2.744 123.097 120.400 -0.078 0.000 2.393 129 D HA 0.284 4.924 4.640 -0.000 0.000 0.232 129 D C -0.291 175.841 176.300 -0.279 0.000 1.192 129 D CA 0.166 54.063 54.000 -0.171 0.000 0.882 129 D CB 0.810 41.570 40.800 -0.067 0.000 1.038 129 D HN 0.257 nan 8.370 nan 0.000 0.499 130 L N 1.788 122.747 121.223 -0.440 0.000 2.332 130 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 130 L C -0.735 175.689 176.870 -0.742 0.000 1.016 130 L CA -1.082 53.523 54.840 -0.392 0.000 0.809 130 L CB 0.963 42.845 42.059 -0.294 0.000 1.280 130 L HN 0.236 nan 8.230 nan 0.000 0.447 131 Y N 1.155 121.411 120.300 -0.074 0.000 2.354 131 Y HA 0.463 5.013 4.550 -0.000 0.000 0.330 131 Y C -0.439 175.425 175.900 -0.059 0.000 1.011 131 Y CA -0.468 57.600 58.100 -0.053 0.000 1.099 131 Y CB 1.977 40.417 38.460 -0.033 0.000 1.179 131 Y HN 0.335 nan 8.280 nan 0.000 0.442 132 L N 4.448 125.693 121.223 0.037 0.000 2.295 132 L HA 0.785 5.125 4.340 -0.000 0.000 0.285 132 L C -1.267 175.617 176.870 0.023 0.000 1.035 132 L CA -0.855 53.977 54.840 -0.014 0.000 0.806 132 L CB 0.774 42.758 42.059 -0.125 0.000 1.214 132 L HN 0.476 nan 8.230 nan 0.000 0.426 133 V N 3.707 123.640 119.914 0.032 0.000 2.394 133 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 133 V C 0.572 176.677 176.094 0.019 0.000 1.031 133 V CA -0.405 61.917 62.300 0.037 0.000 0.881 133 V CB 1.540 33.390 31.823 0.046 0.000 0.982 133 V HN 0.917 nan 8.190 nan 0.000 0.451 134 T N 1.711 116.262 114.554 -0.005 0.000 2.897 134 T HA 0.360 4.710 4.350 -0.000 0.000 0.278 134 T C 1.040 175.700 174.700 -0.067 0.000 0.981 134 T CA -0.623 61.453 62.100 -0.039 0.000 0.973 134 T CB 0.980 69.787 68.868 -0.101 0.000 1.092 134 T HN 0.736 nan 8.240 nan 0.000 0.543 135 R N -0.340 120.067 120.500 -0.156 0.000 2.339 135 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 135 R C 0.714 176.771 176.300 -0.406 0.000 1.018 135 R CA 0.747 56.694 56.100 -0.255 0.000 1.036 135 R CB -0.469 29.651 30.300 -0.300 0.000 0.899 135 R HN 0.690 nan 8.270 nan 0.000 0.473 136 H N 0.119 119.153 119.070 -0.060 0.000 2.652 136 H HA 0.333 4.889 4.556 -0.000 0.000 0.274 136 H C 0.812 176.117 175.328 -0.038 0.000 1.021 136 H CA 0.323 56.337 56.048 -0.057 0.000 1.187 136 H CB 1.236 30.943 29.762 -0.093 0.000 1.505 136 H HN 0.378 nan 8.280 nan 0.000 0.530 137 A N 1.024 123.864 122.820 0.033 0.000 2.945 137 A HA -0.186 4.134 4.320 -0.000 0.000 0.251 137 A C -0.118 177.494 177.584 0.047 0.000 1.355 137 A CA 0.742 52.799 52.037 0.032 0.000 0.905 137 A CB -1.844 17.174 19.000 0.031 0.000 1.104 137 A HN 0.367 nan 8.150 nan 0.000 0.733 138 D N -0.378 120.054 120.400 0.053 0.000 2.372 138 D HA 0.422 5.062 4.640 -0.000 0.000 0.243 138 D C 0.168 176.516 176.300 0.080 0.000 1.121 138 D CA 0.402 54.450 54.000 0.079 0.000 0.898 138 D CB 1.369 42.227 40.800 0.097 0.000 1.202 138 D HN 0.307 nan 8.370 nan 0.000 0.428 139 V N 3.227 123.202 119.914 0.102 0.000 2.350 139 V HA 0.329 4.449 4.120 -0.000 0.000 0.285 139 V C 0.315 176.498 176.094 0.149 0.000 1.014 139 V CA -0.655 61.711 62.300 0.111 0.000 0.831 139 V CB 1.186 33.058 31.823 0.082 0.000 1.000 139 V HN 0.346 nan 8.190 nan 0.000 0.433 140 I N 7.189 127.838 120.570 0.133 0.000 2.355 140 I HA 0.378 4.548 4.170 -0.000 0.000 0.288 140 I C -2.408 173.733 176.117 0.041 0.000 0.999 140 I CA -2.091 59.267 61.300 0.098 0.000 1.163 140 I CB 2.440 40.485 38.000 0.075 0.000 1.316 140 I HN 0.392 nan 8.210 nan 0.000 0.454 141 P HA 0.131 nan 4.420 nan 0.000 0.267 141 P C -0.916 176.275 177.300 -0.181 0.000 1.205 141 P CA -0.018 62.991 63.100 -0.151 0.000 0.765 141 P CB 0.814 32.480 31.700 -0.055 0.000 0.828 142 V N 4.149 123.891 119.914 -0.285 0.000 2.668 142 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 142 V C -0.003 175.977 176.094 -0.190 0.000 1.071 142 V CA -0.769 61.421 62.300 -0.183 0.000 0.894 142 V CB 2.153 33.884 31.823 -0.154 0.000 1.008 142 V HN 0.377 nan 8.190 nan 0.000 0.425 143 R N 3.821 124.256 120.500 -0.108 0.000 2.357 143 R HA 0.459 4.799 4.340 -0.000 0.000 0.296 143 R C -0.056 176.230 176.300 -0.023 0.000 1.052 143 R CA -0.265 55.788 56.100 -0.077 0.000 0.988 143 R CB 0.681 30.953 30.300 -0.048 0.000 1.025 143 R HN 0.735 nan 8.270 nan 0.000 0.469 144 R N 3.595 124.088 120.500 -0.011 0.000 2.340 144 R HA 0.187 4.527 4.340 -0.000 0.000 0.300 144 R C 0.101 176.442 176.300 0.067 0.000 1.069 144 R CA -0.349 55.790 56.100 0.066 0.000 0.984 144 R CB 0.610 30.949 30.300 0.064 0.000 1.003 144 R HN 0.657 nan 8.270 nan 0.000 0.459 145 R N 2.666 123.221 120.500 0.093 0.000 2.098 145 R HA 0.259 4.599 4.340 -0.000 0.000 0.203 145 R C 0.768 177.094 176.300 0.043 0.000 1.166 145 R CA 0.852 56.982 56.100 0.051 0.000 1.090 145 R CB -0.206 30.117 30.300 0.038 0.000 0.992 145 R HN 0.722 nan 8.270 nan 0.000 0.477 146 G N -0.140 108.683 108.800 0.038 0.000 3.140 146 G HA2 0.235 4.195 3.960 -0.000 0.000 0.271 146 G HA3 0.235 4.195 3.960 -0.000 0.000 0.271 146 G C -0.285 174.611 174.900 -0.007 0.000 1.370 146 G CA -0.376 44.724 45.100 0.000 0.000 1.014 146 G HN -0.113 nan 8.290 nan 0.000 0.541 147 D N -0.260 120.112 120.400 -0.046 0.000 2.191 147 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 147 D C 2.220 178.381 176.300 -0.233 0.000 1.003 147 D CA 2.320 56.283 54.000 -0.063 0.000 0.867 147 D CB 0.132 40.884 40.800 -0.080 0.000 0.926 147 D HN 0.385 nan 8.370 nan 0.000 0.450 148 S N -2.117 113.288 115.700 -0.492 0.000 3.031 148 S HA 0.329 4.799 4.470 -0.000 0.000 0.253 148 S C 0.158 174.058 174.600 -1.168 0.000 0.996 148 S CA -0.785 56.710 58.200 -1.175 0.000 1.098 148 S CB 1.075 63.903 63.200 -0.620 0.000 1.042 148 S HN -0.015 nan 8.310 nan 0.000 0.593 149 R N 0.763 120.938 120.500 -0.541 0.000 2.744 149 R HA 0.843 5.183 4.340 -0.000 0.000 0.279 149 R C -0.480 175.970 176.300 0.250 0.000 0.977 149 R CA 0.122 56.163 56.100 -0.098 0.000 0.906 149 R CB 1.606 31.869 30.300 -0.062 0.000 1.197 149 R HN 0.346 nan 8.270 nan 0.000 0.463 150 G N 0.707 109.674 108.800 0.277 0.000 2.720 150 G HA2 0.449 4.409 3.960 -0.000 0.000 0.295 150 G HA3 0.449 4.409 3.960 -0.000 0.000 0.295 150 G C -1.625 173.340 174.900 0.109 0.000 1.437 150 G CA -0.570 44.654 45.100 0.206 0.000 0.886 150 G HN 0.684 nan 8.290 nan 0.000 0.509 151 S N 0.407 116.137 115.700 0.049 0.000 2.475 151 S HA 0.673 5.143 4.470 -0.000 0.000 0.298 151 S C -0.347 174.248 174.600 -0.010 0.000 1.119 151 S CA -0.775 57.439 58.200 0.022 0.000 1.085 151 S CB 1.711 64.919 63.200 0.013 0.000 1.028 151 S HN 0.484 nan 8.310 nan 0.000 0.489 152 L N 2.925 124.140 121.223 -0.012 0.000 2.455 152 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 152 L C 1.214 178.063 176.870 -0.035 0.000 1.174 152 L CA 0.002 54.822 54.840 -0.033 0.000 0.869 152 L CB -0.183 41.859 42.059 -0.028 0.000 1.130 152 L HN 0.703 nan 8.230 nan 0.000 0.474 153 L N 1.559 122.754 121.223 -0.047 0.000 2.141 153 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 153 L C 0.850 177.699 176.870 -0.034 0.000 1.094 153 L CA 1.347 56.163 54.840 -0.040 0.000 0.763 153 L CB -0.331 41.702 42.059 -0.043 0.000 0.908 153 L HN 0.618 nan 8.230 nan 0.000 0.437 154 S N -0.414 115.262 115.700 -0.041 0.000 2.653 154 S HA 0.413 4.883 4.470 -0.000 0.000 0.272 154 S C -2.347 172.217 174.600 -0.061 0.000 1.221 154 S CA -1.154 57.017 58.200 -0.049 0.000 1.149 154 S CB 1.246 64.411 63.200 -0.058 0.000 1.029 154 S HN -0.093 nan 8.310 nan 0.000 0.481 155 P HA 0.119 nan 4.420 nan 0.000 0.269 155 P C -0.292 176.967 177.300 -0.069 0.000 1.205 155 P CA -0.056 63.019 63.100 -0.040 0.000 0.780 155 P CB 0.510 32.197 31.700 -0.023 0.000 0.858 156 R N 1.623 122.089 120.500 -0.056 0.000 2.771 156 R HA 0.445 4.785 4.340 -0.000 0.000 0.274 156 R C -2.745 173.548 176.300 -0.011 0.000 0.987 156 R CA -2.355 53.689 56.100 -0.093 0.000 0.908 156 R CB 1.018 31.224 30.300 -0.156 0.000 1.213 156 R HN 0.248 nan 8.270 nan 0.000 0.468 157 P HA -0.022 nan 4.420 nan 0.000 0.264 157 P C 1.039 178.403 177.300 0.106 0.000 1.183 157 P CA -0.019 63.110 63.100 0.048 0.000 0.763 157 P CB 0.541 32.270 31.700 0.049 0.000 0.807 158 I N 3.008 123.638 120.570 0.100 0.000 2.567 158 I HA -0.214 3.956 4.170 -0.000 0.000 0.257 158 I C 1.486 177.696 176.117 0.154 0.000 1.184 158 I CA 2.131 63.506 61.300 0.126 0.000 1.451 158 I CB -0.516 37.547 38.000 0.104 0.000 1.089 158 I HN 0.327 nan 8.210 nan 0.000 0.441 159 S N -0.431 115.355 115.700 0.144 0.000 2.474 159 S HA -0.243 4.227 4.470 -0.000 0.000 0.235 159 S C 2.012 176.721 174.600 0.182 0.000 0.997 159 S CA 0.520 58.806 58.200 0.143 0.000 0.949 159 S CB -0.937 62.332 63.200 0.114 0.000 0.766 159 S HN 0.629 nan 8.310 nan 0.000 0.517 160 Y N 1.117 121.458 120.300 0.068 0.000 2.439 160 Y HA 0.280 4.830 4.550 0.000 0.000 0.292 160 Y C 1.338 177.294 175.900 0.092 0.000 1.130 160 Y CA 0.637 58.777 58.100 0.068 0.000 1.254 160 Y CB 0.013 38.493 38.460 0.034 0.000 1.000 160 Y HN 0.255 nan 8.280 nan 0.000 0.554 161 L N 0.470 121.799 121.223 0.177 0.000 2.640 161 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 161 L C 1.009 178.000 176.870 0.202 0.000 1.123 161 L CA 0.282 55.203 54.840 0.134 0.000 0.900 161 L CB -1.150 41.003 42.059 0.157 0.000 1.146 161 L HN -0.007 nan 8.230 nan 0.000 0.484 162 K N 0.077 120.575 120.400 0.164 0.000 2.412 162 K HA 0.495 4.815 4.320 -0.000 0.000 0.281 162 K C 1.313 178.002 176.600 0.147 0.000 1.027 162 K CA 0.244 56.631 56.287 0.167 0.000 0.989 162 K CB -0.728 31.854 32.500 0.138 0.000 0.935 162 K HN 0.506 nan 8.250 nan 0.000 0.475 163 G N 0.830 109.732 108.800 0.170 0.000 2.143 163 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 163 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 163 G C 0.819 175.806 174.900 0.144 0.000 0.991 163 G CA 0.698 45.884 45.100 0.143 0.000 0.689 163 G HN 1.094 nan 8.290 nan 0.000 0.522 164 S N -0.362 115.478 115.700 0.234 0.000 2.559 164 S HA 0.360 4.830 4.470 -0.000 0.000 0.226 164 S C 1.181 176.058 174.600 0.461 0.000 1.000 164 S CA 0.539 58.904 58.200 0.276 0.000 0.948 164 S CB 0.431 63.758 63.200 0.213 0.000 0.870 164 S HN 1.382 nan 8.310 nan 0.000 0.497 165 S N 0.805 116.701 115.700 0.327 0.000 2.549 165 S HA 0.543 5.013 4.470 -0.000 0.000 0.279 165 S C 1.242 175.915 174.600 0.121 0.000 1.321 165 S CA 0.414 58.634 58.200 0.035 0.000 1.054 165 S CB 0.969 64.036 63.200 -0.222 0.000 0.899 165 S HN 0.655 nan 8.310 nan 0.000 0.497 166 G N 2.099 110.968 108.800 0.115 0.000 2.213 166 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.226 166 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.226 166 G C 0.510 175.535 174.900 0.208 0.000 0.992 166 G CA -0.165 45.035 45.100 0.166 0.000 0.632 166 G HN 1.390 nan 8.290 nan 0.000 0.511 167 G N 0.891 109.837 108.800 0.244 0.000 2.606 167 G HA2 0.584 4.544 3.960 -0.000 0.000 0.252 167 G HA3 0.584 4.544 3.960 -0.000 0.000 0.252 167 G C -2.064 172.949 174.900 0.187 0.000 1.206 167 G CA -0.308 44.913 45.100 0.203 0.000 0.861 167 G HN 0.313 nan 8.290 nan 0.000 0.561 168 P HA 0.270 nan 4.420 nan 0.000 0.288 168 P C -0.647 176.685 177.300 0.053 0.000 1.267 168 P CA -0.558 62.595 63.100 0.088 0.000 0.815 168 P CB 1.699 33.445 31.700 0.077 0.000 0.989 169 L N 4.155 125.374 121.223 -0.007 0.000 2.265 169 L HA 0.410 4.750 4.340 -0.000 0.000 0.288 169 L C 0.543 177.384 176.870 -0.048 0.000 1.058 169 L CA -0.307 54.483 54.840 -0.084 0.000 0.809 169 L CB 0.291 42.173 42.059 -0.296 0.000 1.179 169 L HN 0.343 nan 8.230 nan 0.000 0.429 170 L N 3.286 124.528 121.223 0.031 0.000 2.325 170 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 170 L C 0.593 177.543 176.870 0.133 0.000 1.023 170 L CA -0.717 54.174 54.840 0.085 0.000 0.811 170 L CB 2.042 44.167 42.059 0.111 0.000 1.249 170 L HN 0.728 nan 8.230 nan 0.000 0.431 171 C N 0.737 120.091 119.300 0.091 0.000 2.470 171 C HA 0.395 4.855 4.460 -0.000 0.000 0.350 171 C C -1.085 173.976 174.990 0.119 0.000 1.341 171 C CA -1.144 57.927 59.018 0.088 0.000 2.440 171 C CB 0.596 28.348 27.740 0.019 0.000 2.295 171 C HN 0.677 nan 8.230 nan 0.000 0.645 172 P HA 0.001 nan 4.420 nan 0.000 0.219 172 P C 1.171 178.419 177.300 -0.087 0.000 1.146 172 P CA 2.509 65.634 63.100 0.042 0.000 0.808 172 P CB -0.169 31.562 31.700 0.052 0.000 0.779 173 A N -1.120 121.607 122.820 -0.156 0.000 2.251 173 A HA 0.466 4.786 4.320 -0.000 0.000 0.209 173 A C 1.620 179.059 177.584 -0.241 0.000 1.187 173 A CA 0.597 52.461 52.037 -0.288 0.000 0.823 173 A CB -1.194 17.468 19.000 -0.562 0.000 0.846 173 A HN 0.230 nan 8.150 nan 0.000 0.486 174 G N -0.871 107.873 108.800 -0.094 0.000 2.143 174 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 174 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 174 G C 0.058 175.067 174.900 0.180 0.000 0.991 174 G CA 0.587 45.703 45.100 0.027 0.000 0.689 174 G HN 0.804 nan 8.290 nan 0.000 0.522 175 H N -0.107 118.971 119.070 0.013 0.000 2.509 175 H HA 0.611 5.167 4.556 -0.000 0.000 0.359 175 H C 0.764 176.097 175.328 0.008 0.000 1.253 175 H CA -0.556 55.499 56.048 0.012 0.000 1.373 175 H CB 1.219 30.987 29.762 0.010 0.000 1.555 175 H HN 0.435 nan 8.280 nan 0.000 0.586 176 A N 1.312 124.210 122.820 0.130 0.000 2.320 176 A HA 0.274 4.594 4.320 -0.000 0.000 0.287 176 A C 0.704 178.299 177.584 0.019 0.000 1.181 176 A CA -0.495 51.572 52.037 0.050 0.000 0.831 176 A CB 0.289 19.302 19.000 0.021 0.000 1.102 176 A HN 0.527 nan 8.150 nan 0.000 0.513 177 V N 2.419 122.316 119.914 -0.028 0.000 2.922 177 V HA 0.421 4.541 4.120 -0.000 0.000 0.242 177 V C 1.259 177.305 176.094 -0.080 0.000 1.094 177 V CA 1.291 63.549 62.300 -0.069 0.000 1.106 177 V CB -0.160 31.573 31.823 -0.150 0.000 0.799 177 V HN 1.219 nan 8.190 nan 0.000 0.474 178 G N -0.511 108.227 108.800 -0.104 0.000 2.451 178 G HA2 0.512 4.472 3.960 -0.000 0.000 0.292 178 G HA3 0.512 4.472 3.960 -0.000 0.000 0.292 178 G C -2.358 172.560 174.900 0.031 0.000 1.427 178 G CA -0.659 44.443 45.100 0.003 0.000 0.792 178 G HN -0.084 nan 8.290 nan 0.000 0.498 179 L N 0.773 122.064 121.223 0.115 0.000 2.307 179 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 179 L C 0.098 177.124 176.870 0.261 0.000 1.051 179 L CA -1.084 53.844 54.840 0.147 0.000 0.804 179 L CB 1.098 43.216 42.059 0.098 0.000 1.197 179 L HN 0.514 nan 8.230 nan 0.000 0.431 180 F N 3.475 123.497 119.950 0.120 0.000 2.533 180 F HA 0.152 4.679 4.527 -0.000 0.000 0.378 180 F C 1.286 177.186 175.800 0.165 0.000 1.070 180 F CA 0.345 58.438 58.000 0.155 0.000 1.172 180 F CB 0.273 39.343 39.000 0.116 0.000 1.085 180 F HN 0.627 nan 8.300 nan 0.000 0.552 181 R N 3.973 124.359 120.500 -0.190 0.000 2.087 181 R HA 0.562 4.902 4.340 -0.000 0.000 0.213 181 R C -0.593 175.435 176.300 -0.453 0.000 1.137 181 R CA 0.774 56.730 56.100 -0.240 0.000 1.022 181 R CB 0.190 30.476 30.300 -0.024 0.000 0.920 181 R HN 0.706 nan 8.270 nan 0.000 0.451 182 A N -0.070 122.503 122.820 -0.412 0.000 2.566 182 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 182 A C -1.615 176.090 177.584 0.202 0.000 1.059 182 A CA -0.495 51.429 52.037 -0.189 0.000 0.691 182 A CB 1.446 20.384 19.000 -0.105 0.000 1.282 182 A HN 0.302 nan 8.150 nan 0.000 0.401 183 A N 1.082 124.066 122.820 0.274 0.000 2.320 183 A HA 0.580 4.900 4.320 -0.000 0.000 0.287 183 A C -0.138 177.540 177.584 0.158 0.000 1.181 183 A CA -0.280 51.948 52.037 0.318 0.000 0.831 183 A CB 0.097 19.284 19.000 0.312 0.000 1.102 183 A HN 1.426 nan 8.150 nan 0.000 0.513 184 V N 3.203 123.199 119.914 0.135 0.000 2.372 184 V HA 0.156 4.276 4.120 -0.000 0.000 0.261 184 V C 0.106 176.240 176.094 0.066 0.000 1.055 184 V CA -0.436 61.911 62.300 0.078 0.000 0.930 184 V CB -0.161 31.701 31.823 0.064 0.000 1.031 184 V HN 0.942 nan 8.190 nan 0.000 0.479 185 C N 3.896 123.228 119.300 0.054 0.000 2.366 185 C HA 0.718 5.178 4.460 -0.000 0.000 0.345 185 C C 0.738 175.747 174.990 0.031 0.000 1.209 185 C CA -0.293 58.753 59.018 0.047 0.000 2.050 185 C CB 1.390 29.160 27.740 0.050 0.000 2.359 185 C HN 0.854 nan 8.230 nan 0.000 0.527 186 T N 2.940 117.510 114.554 0.027 0.000 2.847 186 T HA 0.375 4.725 4.350 -0.000 0.000 0.291 186 T C -0.126 174.585 174.700 0.018 0.000 0.998 186 T CA -0.520 61.591 62.100 0.019 0.000 0.967 186 T CB 0.583 69.459 68.868 0.015 0.000 0.954 186 T HN 0.750 nan 8.240 nan 0.000 0.441 187 R N 2.259 122.770 120.500 0.017 0.000 3.225 187 R HA -0.261 4.079 4.340 -0.000 0.000 0.245 187 R C 1.251 177.563 176.300 0.020 0.000 0.928 187 R CA 0.771 56.881 56.100 0.016 0.000 0.632 187 R CB -2.028 28.280 30.300 0.012 0.000 1.038 187 R HN 1.283 nan 8.270 nan 0.000 0.461 188 G N -1.683 107.133 108.800 0.027 0.000 2.225 188 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 188 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 188 G C 0.200 175.123 174.900 0.038 0.000 0.988 188 G CA 0.083 45.204 45.100 0.034 0.000 0.625 188 G HN 0.314 nan 8.290 nan 0.000 0.527 189 V N 1.698 121.630 119.914 0.030 0.000 2.383 189 V HA 0.719 4.839 4.120 -0.000 0.000 0.275 189 V C 0.809 176.925 176.094 0.036 0.000 1.036 189 V CA -0.232 62.084 62.300 0.027 0.000 0.889 189 V CB 1.360 33.191 31.823 0.013 0.000 0.985 189 V HN 1.068 nan 8.190 nan 0.000 0.459 190 A N 4.817 127.665 122.820 0.047 0.000 2.354 190 A HA 0.472 4.792 4.320 -0.000 0.000 0.281 190 A C 0.811 178.416 177.584 0.036 0.000 1.174 190 A CA -0.194 51.878 52.037 0.059 0.000 0.828 190 A CB 0.225 19.275 19.000 0.084 0.000 1.099 190 A HN 0.946 nan 8.150 nan 0.000 0.516 191 K N 1.209 121.631 120.400 0.037 0.000 2.435 191 K HA 0.423 4.743 4.320 -0.000 0.000 0.199 191 K C 0.471 177.089 176.600 0.029 0.000 1.153 191 K CA 0.890 57.190 56.287 0.022 0.000 0.974 191 K CB 0.819 33.329 32.500 0.018 0.000 0.997 191 K HN 0.786 nan 8.250 nan 0.000 0.547 192 A N 0.788 123.639 122.820 0.052 0.000 2.552 192 A HA 0.708 5.028 4.320 -0.000 0.000 0.288 192 A C -1.433 176.223 177.584 0.120 0.000 1.193 192 A CA -0.675 51.404 52.037 0.070 0.000 0.713 192 A CB 1.509 20.547 19.000 0.063 0.000 1.305 192 A HN -0.047 nan 8.150 nan 0.000 0.424 193 V N -1.592 118.424 119.914 0.171 0.000 2.888 193 V HA 0.691 4.811 4.120 -0.000 0.000 0.309 193 V C -1.532 174.740 176.094 0.297 0.000 1.114 193 V CA -0.928 61.554 62.300 0.303 0.000 0.940 193 V CB 1.910 33.934 31.823 0.336 0.000 1.021 193 V HN 0.720 nan 8.190 nan 0.000 0.426 194 D N 3.327 123.882 120.400 0.258 0.000 2.264 194 D HA 0.717 5.357 4.640 -0.000 0.000 0.249 194 D C -0.564 175.893 176.300 0.262 0.000 1.070 194 D CA 0.408 54.476 54.000 0.113 0.000 0.912 194 D CB 1.754 42.557 40.800 0.005 0.000 1.193 194 D HN 0.729 nan 8.370 nan 0.000 0.427 195 F N -1.261 118.744 119.950 0.091 0.000 2.631 195 F HA 0.535 5.062 4.527 -0.000 0.000 0.308 195 F C -1.007 174.807 175.800 0.023 0.000 1.097 195 F CA -1.301 56.750 58.000 0.086 0.000 0.952 195 F CB 0.665 39.740 39.000 0.125 0.000 1.307 195 F HN 0.078 nan 8.300 nan 0.000 0.450 196 I N 4.395 125.107 120.570 0.236 0.000 2.322 196 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 196 I C -2.100 174.132 176.117 0.191 0.000 1.060 196 I CA -1.895 59.459 61.300 0.090 0.000 1.309 196 I CB 0.820 38.831 38.000 0.018 0.000 1.415 196 I HN 0.332 nan 8.210 nan 0.000 0.492 197 P HA -0.063 nan 4.420 nan 0.000 0.269 197 P C 0.799 178.107 177.300 0.015 0.000 1.209 197 P CA 0.036 63.243 63.100 0.177 0.000 0.776 197 P CB 1.567 33.322 31.700 0.092 0.000 0.876 198 V N 2.184 122.095 119.914 -0.005 0.000 2.759 198 V HA -0.205 3.915 4.120 -0.000 0.000 0.256 198 V C 1.999 178.007 176.094 -0.144 0.000 1.080 198 V CA 1.925 64.157 62.300 -0.113 0.000 1.101 198 V CB -1.080 30.695 31.823 -0.080 0.000 0.698 198 V HN 0.455 nan 8.190 nan 0.000 0.477 199 E N 0.509 120.660 120.200 -0.082 0.000 2.204 199 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 199 E C 1.923 178.451 176.600 -0.119 0.000 0.990 199 E CA 1.382 57.732 56.400 -0.083 0.000 0.821 199 E CB -0.302 29.372 29.700 -0.043 0.000 0.750 199 E HN 0.612 nan 8.360 nan 0.000 0.477 200 N N -0.250 118.368 118.700 -0.136 0.000 2.166 200 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 200 N C 1.248 176.601 175.510 -0.261 0.000 1.019 200 N CA 0.671 53.626 53.050 -0.159 0.000 0.856 200 N CB -0.119 38.285 38.487 -0.139 0.000 0.993 200 N HN 0.072 nan 8.380 nan 0.000 0.426 201 L N 1.410 122.383 121.223 -0.416 0.000 2.027 201 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 201 L C 2.009 178.625 176.870 -0.423 0.000 1.074 201 L CA 1.514 55.907 54.840 -0.745 0.000 0.745 201 L CB -0.758 40.625 42.059 -1.125 0.000 0.898 201 L HN 0.236 nan 8.230 nan 0.000 0.433 202 E N -0.923 119.123 120.200 -0.256 0.000 2.077 202 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 202 E C 2.080 178.629 176.600 -0.085 0.000 0.989 202 E CA 1.791 58.116 56.400 -0.125 0.000 0.800 202 E CB -0.280 29.370 29.700 -0.083 0.000 0.746 202 E HN 0.669 nan 8.360 nan 0.000 0.452 203 T N -1.184 113.314 114.554 -0.094 0.000 2.812 203 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 203 T C 2.122 176.796 174.700 -0.043 0.000 1.042 203 T CA 1.499 63.566 62.100 -0.054 0.000 1.140 203 T CB -0.656 68.181 68.868 -0.051 0.000 0.870 203 T HN -0.057 nan 8.240 nan 0.000 0.445 204 T N 2.069 116.571 114.554 -0.086 0.000 2.778 204 T HA 0.073 4.423 4.350 -0.000 0.000 0.269 204 T C 1.077 175.749 174.700 -0.047 0.000 1.050 204 T CA 0.987 63.051 62.100 -0.059 0.000 1.137 204 T CB -0.491 68.311 68.868 -0.110 0.000 0.860 204 T HN 0.445 nan 8.240 nan 0.000 0.468 205 M N 0.000 119.551 119.600 -0.082 0.000 2.572 205 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 205 M CA 0.000 55.312 55.300 0.020 0.000 0.988 205 M CB 0.000 32.622 32.600 0.037 0.000 1.302 205 M HN 0.000 nan 8.290 nan 0.000 0.411