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 1beb_1_A DATA FIRST_RESID 5 DATA SEQUENCE QTMKGLDIQK VAGTWYSLAM AASDISLLDA QSAPLRVYVE ELKPTPEGDL DATA SEQUENCE EILLQKWENG EcAQKKIIAE KTKIPAVFKI DALNENKVLV LDTDYKKYLL DATA SEQUENCE FcMENSAEPE QSLVcQCLVR TPEVDDEALE KFDKALKALP MHIRLSFNPT DATA SEQUENCE QLEEQc 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.013 176.000 0.022 0.000 1.003 5 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 5 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 6 T N -0.560 114.008 114.554 0.023 0.000 2.923 6 T HA 0.604 nan 4.350 nan 0.000 0.281 6 T C -1.135 173.583 174.700 0.030 0.000 0.995 6 T CA -1.787 60.332 62.100 0.032 0.000 0.985 6 T CB 1.598 70.482 68.868 0.027 0.000 1.114 6 T HN -0.157 8.094 8.240 0.017 0.000 0.548 7 M N 2.051 121.672 119.600 0.034 0.000 2.188 7 M HA -0.001 nan 4.480 nan 0.000 0.354 7 M C -0.778 175.540 176.300 0.029 0.000 1.342 7 M CA 0.904 56.221 55.300 0.028 0.000 1.117 7 M CB 1.060 33.669 32.600 0.016 0.000 1.670 7 M HN -0.025 8.291 8.290 0.043 0.000 0.466 8 K N 5.882 126.300 120.400 0.030 0.000 2.201 8 K HA 0.130 nan 4.320 nan 0.000 0.278 8 K C 0.693 177.321 176.600 0.047 0.000 1.027 8 K CA -0.588 55.717 56.287 0.031 0.000 0.909 8 K CB -0.225 32.291 32.500 0.027 0.000 1.062 8 K HN 0.355 8.624 8.250 0.031 0.000 0.465 9 G N 2.967 111.796 108.800 0.047 0.000 2.160 9 G HA2 -0.341 nan 3.960 nan 0.000 0.244 9 G HA3 -0.341 nan 3.960 nan 0.000 0.244 9 G C -0.121 174.845 174.900 0.111 0.000 1.022 9 G CA -0.029 45.111 45.100 0.066 0.000 0.741 9 G HN 0.288 8.598 8.290 0.033 0.000 0.508 10 L N -0.160 121.127 121.223 0.108 0.000 2.559 10 L HA -0.165 nan 4.340 nan 0.000 0.274 10 L C -0.572 176.407 176.870 0.182 0.000 1.205 10 L CA 0.811 55.751 54.840 0.167 0.000 0.907 10 L CB 0.663 42.800 42.059 0.129 0.000 1.153 10 L HN -0.418 7.829 8.230 0.073 0.027 0.490 11 D N 8.360 128.919 120.400 0.265 0.000 2.454 11 D HA 0.156 nan 4.640 nan 0.000 0.225 11 D C 0.039 176.451 176.300 0.186 0.000 1.081 11 D CA -1.573 52.513 54.000 0.143 0.000 0.864 11 D CB 0.938 41.735 40.800 -0.005 0.000 1.040 11 D HN -0.103 8.546 8.370 0.465 0.000 0.517 12 I N 5.452 126.122 120.570 0.167 0.000 2.567 12 I HA -0.303 nan 4.170 nan 0.000 0.257 12 I C 0.939 177.122 176.117 0.111 0.000 1.184 12 I CA 1.271 62.671 61.300 0.167 0.000 1.451 12 I CB 0.468 38.592 38.000 0.207 0.000 1.089 12 I HN 0.596 8.896 8.210 0.151 0.000 0.441 13 Q N -1.357 118.484 119.800 0.068 0.000 2.224 13 Q HA -0.241 nan 4.340 nan 0.000 0.203 13 Q C 2.393 178.414 176.000 0.036 0.000 0.970 13 Q CA 2.221 58.046 55.803 0.037 0.000 0.865 13 Q CB -0.738 28.005 28.738 0.009 0.000 0.922 13 Q HN -0.402 8.040 8.270 0.059 -0.137 0.445 14 K N -0.894 119.518 120.400 0.019 0.000 2.525 14 K HA -0.070 nan 4.320 nan 0.000 0.192 14 K C 0.866 177.611 176.600 0.241 0.000 1.029 14 K CA 1.742 58.026 56.287 -0.005 0.000 1.029 14 K CB 0.220 32.450 32.500 -0.449 0.000 0.814 14 K HN -0.493 7.736 8.250 0.009 0.027 0.503 15 V N -7.394 112.694 119.914 0.290 0.000 3.621 15 V HA 0.256 nan 4.120 nan 0.000 0.285 15 V C -0.608 175.722 176.094 0.394 0.000 1.346 15 V CA -2.472 60.080 62.300 0.420 0.000 1.104 15 V CB -0.834 31.130 31.823 0.236 0.000 0.913 15 V HN -0.776 7.468 8.190 0.206 0.069 0.432 16 A N 0.265 123.206 122.820 0.202 0.000 2.511 16 A HA 0.151 nan 4.320 nan 0.000 0.242 16 A C -0.684 176.962 177.584 0.103 0.000 1.069 16 A CA 0.836 52.950 52.037 0.128 0.000 0.763 16 A CB 0.210 19.244 19.000 0.057 0.000 1.001 16 A HN -0.775 7.396 8.150 0.155 0.072 0.498 17 G N 1.251 110.100 108.800 0.081 0.000 2.347 17 G HA2 -0.228 nan 3.960 nan 0.000 0.341 17 G HA3 -0.228 nan 3.960 nan 0.000 0.341 17 G C -2.464 172.402 174.900 -0.056 0.000 1.287 17 G CA -0.745 44.328 45.100 -0.045 0.000 0.984 17 G HN -0.019 8.334 8.290 0.104 0.000 0.526 18 T N 1.474 115.912 114.554 -0.194 0.000 2.919 18 T HA 0.232 nan 4.350 nan 0.000 0.302 18 T C -0.766 173.673 174.700 -0.435 0.000 1.031 18 T CA 1.813 63.771 62.100 -0.238 0.000 1.127 18 T CB 0.304 69.022 68.868 -0.250 0.000 0.952 18 T HN -0.031 8.088 8.240 -0.201 0.000 0.540 19 W N 3.791 124.904 121.300 -0.311 0.000 3.083 19 W HA 0.402 nan 4.660 nan 0.000 0.333 19 W C -1.403 174.869 176.519 -0.411 0.000 1.217 19 W CA -0.665 56.548 57.345 -0.219 0.000 1.170 19 W CB 4.126 33.538 29.460 -0.079 0.000 1.437 19 W HN -0.214 7.907 8.180 -0.099 0.000 0.557 20 Y N -2.023 118.464 120.300 0.313 0.000 2.462 20 Y HA 0.279 nan 4.550 nan 0.000 0.346 20 Y C -0.445 175.581 175.900 0.209 0.000 0.976 20 Y CA -1.464 56.753 58.100 0.195 0.000 1.044 20 Y CB 3.592 42.122 38.460 0.116 0.000 1.230 20 Y HN 0.980 9.463 8.280 0.511 0.104 0.455 21 S N 3.784 119.673 115.700 0.315 0.000 2.416 21 S HA 0.052 nan 4.470 nan 0.000 0.302 21 S C -0.437 174.361 174.600 0.331 0.000 1.120 21 S CA 1.197 59.563 58.200 0.277 0.000 1.067 21 S CB -0.274 63.092 63.200 0.277 0.000 1.057 21 S HN 0.814 9.301 8.310 0.294 0.000 0.518 22 L N 5.964 127.335 121.223 0.248 0.000 2.095 22 L HA -0.011 nan 4.340 nan 0.000 0.204 22 L C -1.827 175.154 176.870 0.185 0.000 1.080 22 L CA 1.845 56.822 54.840 0.229 0.000 0.759 22 L CB 0.905 43.025 42.059 0.103 0.000 0.914 22 L HN 0.454 8.789 8.230 0.175 0.000 0.439 23 A N -7.112 115.690 122.820 -0.030 0.000 2.572 23 A HA 0.844 nan 4.320 nan 0.000 0.295 23 A C -2.689 174.772 177.584 -0.204 0.000 1.072 23 A CA -0.796 51.141 52.037 -0.166 0.000 0.691 23 A CB 3.365 22.199 19.000 -0.277 0.000 1.291 23 A HN -0.598 7.491 8.150 -0.102 0.000 0.404 24 M N -4.013 115.572 119.600 -0.025 0.000 2.520 24 M HA 0.942 nan 4.480 nan 0.000 0.283 24 M C -2.387 174.007 176.300 0.156 0.000 1.237 24 M CA -0.950 54.392 55.300 0.069 0.000 0.885 24 M CB 4.456 37.083 32.600 0.044 0.000 1.727 24 M HN 0.517 8.787 8.290 -0.033 0.000 0.468 25 A N -2.014 120.902 122.820 0.161 0.000 2.572 25 A HA 0.994 nan 4.320 nan 0.000 0.295 25 A C -2.956 174.638 177.584 0.017 0.000 1.072 25 A CA -0.821 51.256 52.037 0.067 0.000 0.691 25 A CB 3.861 22.870 19.000 0.015 0.000 1.291 25 A HN 0.695 8.940 8.150 0.158 0.000 0.404 26 A N -0.628 122.194 122.820 0.004 0.000 2.515 26 A HA 0.849 nan 4.320 nan 0.000 0.296 26 A C -0.294 177.302 177.584 0.020 0.000 1.094 26 A CA -1.623 50.419 52.037 0.007 0.000 0.718 26 A CB 2.980 21.991 19.000 0.019 0.000 1.307 26 A HN 0.250 8.403 8.150 0.005 0.000 0.408 27 S N -0.811 114.910 115.700 0.035 0.000 2.428 27 S HA -0.150 nan 4.470 nan 0.000 0.230 27 S C -0.132 174.589 174.600 0.201 0.000 1.014 27 S CA 3.277 61.529 58.200 0.087 0.000 0.957 27 S CB 0.580 63.815 63.200 0.059 0.000 0.784 27 S HN 0.523 8.847 8.310 0.023 0.000 0.499 28 D N -0.098 120.366 120.400 0.107 0.000 2.629 28 D HA 0.317 nan 4.640 nan 0.000 0.250 28 D C 0.131 176.462 176.300 0.052 0.000 1.126 28 D CA -1.398 52.641 54.000 0.065 0.000 0.852 28 D CB 2.487 43.303 40.800 0.027 0.000 1.335 28 D HN -0.589 7.787 8.370 0.069 0.035 0.518 29 I N 4.481 125.077 120.570 0.043 0.000 2.236 29 I HA -0.557 nan 4.170 nan 0.000 0.249 29 I C 0.983 177.114 176.117 0.023 0.000 1.102 29 I CA 3.590 64.911 61.300 0.036 0.000 1.365 29 I CB -0.189 37.823 38.000 0.019 0.000 1.051 29 I HN 0.382 8.606 8.210 0.023 0.000 0.420 30 S N -1.944 113.765 115.700 0.015 0.000 2.474 30 S HA -0.254 nan 4.470 nan 0.000 0.235 30 S C 1.233 175.845 174.600 0.021 0.000 0.997 30 S CA 2.111 60.320 58.200 0.016 0.000 0.949 30 S CB -0.597 62.609 63.200 0.010 0.000 0.766 30 S HN -0.261 8.033 8.310 0.007 0.020 0.517 31 L N -0.724 120.512 121.223 0.022 0.000 2.201 31 L HA -0.187 nan 4.340 nan 0.000 0.212 31 L C 0.071 176.953 176.870 0.021 0.000 1.105 31 L CA 1.923 56.776 54.840 0.021 0.000 0.775 31 L CB 0.353 42.424 42.059 0.020 0.000 0.913 31 L HN -0.452 7.639 8.230 0.023 0.154 0.440 32 L N -6.513 114.725 121.223 0.025 0.000 2.993 32 L HA 0.225 nan 4.340 nan 0.000 0.264 32 L C -0.758 176.134 176.870 0.037 0.000 1.154 32 L CA -1.029 53.828 54.840 0.028 0.000 0.972 32 L CB 2.274 44.349 42.059 0.027 0.000 1.373 32 L HN -0.725 7.482 8.230 0.026 0.039 0.564 33 D N 0.492 120.911 120.400 0.032 0.000 2.382 33 D HA -0.098 nan 4.640 nan 0.000 0.259 33 D C -0.984 175.337 176.300 0.037 0.000 1.224 33 D CA 1.198 55.217 54.000 0.031 0.000 0.894 33 D CB 0.426 41.240 40.800 0.024 0.000 1.127 33 D HN -0.467 7.920 8.370 0.029 0.000 0.487 34 A N 4.270 127.113 122.820 0.038 0.000 2.435 34 A HA -0.224 nan 4.320 nan 0.000 0.686 34 A C 1.040 178.655 177.584 0.051 0.000 0.138 34 A CA -0.005 52.055 52.037 0.038 0.000 0.024 34 A CB -0.320 18.704 19.000 0.040 0.000 3.974 34 A HN -0.252 7.921 8.150 0.037 0.000 0.548 35 Q N 1.054 120.868 119.800 0.024 0.000 2.217 35 Q HA -0.336 nan 4.340 nan 0.000 0.209 35 Q C 1.069 177.137 176.000 0.114 0.000 0.988 35 Q CA 2.884 58.697 55.803 0.017 0.000 0.878 35 Q CB -0.379 28.227 28.738 -0.219 0.000 0.909 35 Q HN 0.666 8.932 8.270 -0.008 0.000 0.424 36 S N -5.833 109.947 115.700 0.133 0.000 2.558 36 S HA -0.083 nan 4.470 nan 0.000 0.217 36 S C -0.168 174.499 174.600 0.111 0.000 0.975 36 S CA -0.341 57.965 58.200 0.177 0.000 0.912 36 S CB -0.535 62.773 63.200 0.181 0.000 0.776 36 S HN -0.519 7.808 8.310 0.095 0.041 0.526 37 A N 4.015 126.883 122.820 0.080 0.000 2.587 37 A HA -0.063 nan 4.320 nan 0.000 0.233 37 A C -1.538 176.076 177.584 0.050 0.000 1.049 37 A CA -0.579 51.491 52.037 0.055 0.000 0.754 37 A CB -0.499 18.527 19.000 0.043 0.000 0.977 37 A HN -0.044 7.953 8.150 0.079 0.200 0.509 38 P HA 0.039 nan 4.420 nan 0.000 0.276 38 P C -1.060 176.252 177.300 0.021 0.000 1.235 38 P CA 0.322 63.441 63.100 0.033 0.000 0.772 38 P CB 0.204 31.921 31.700 0.029 0.000 0.871 39 L N -3.828 117.402 121.223 0.011 0.000 3.294 39 L HA -0.276 nan 4.340 nan 0.000 0.437 39 L C -0.083 176.763 176.870 -0.041 0.000 0.749 39 L CA 0.542 55.379 54.840 -0.005 0.000 2.510 39 L CB -1.214 40.847 42.059 0.005 0.000 1.159 39 L HN 0.248 8.487 8.230 0.015 0.000 0.602 40 R N 2.425 122.897 120.500 -0.047 0.000 2.893 40 R HA 0.009 nan 4.340 nan 0.000 0.243 40 R C -1.450 174.681 176.300 -0.282 0.000 1.481 40 R CA -0.184 55.839 56.100 -0.129 0.000 1.250 40 R CB -1.128 29.154 30.300 -0.030 0.000 1.213 40 R HN -0.732 7.447 8.270 -0.010 0.084 0.609 41 V N -1.069 118.629 119.914 -0.360 0.000 2.656 41 V HA 0.729 nan 4.120 nan 0.000 0.307 41 V C -1.386 174.419 176.094 -0.482 0.000 1.051 41 V CA -3.311 58.787 62.300 -0.337 0.000 0.893 41 V CB 2.321 34.097 31.823 -0.078 0.000 0.999 41 V HN -0.571 7.428 8.190 -0.271 0.029 0.426 42 Y N 3.175 123.508 120.300 0.055 0.000 2.331 42 Y HA 0.357 nan 4.550 nan 0.000 0.338 42 Y C 0.170 176.095 175.900 0.042 0.000 0.976 42 Y CA -2.047 56.073 58.100 0.034 0.000 1.137 42 Y CB 0.883 39.328 38.460 -0.024 0.000 1.172 42 Y HN 0.525 8.804 8.280 -0.002 0.000 0.478 43 V N 5.105 125.120 119.914 0.168 0.000 2.585 43 V HA -0.279 nan 4.120 nan 0.000 0.296 43 V C -0.323 175.814 176.094 0.072 0.000 1.035 43 V CA 1.654 64.013 62.300 0.099 0.000 1.084 43 V CB -1.246 30.629 31.823 0.086 0.000 0.953 43 V HN 0.001 8.301 8.190 0.183 0.000 0.483 44 E N 6.037 126.253 120.200 0.026 0.000 2.152 44 E HA 0.135 nan 4.350 nan 0.000 0.195 44 E C 0.166 176.744 176.600 -0.037 0.000 0.934 44 E CA 1.304 57.686 56.400 -0.031 0.000 0.869 44 E CB 2.369 32.063 29.700 -0.010 0.000 0.842 44 E HN 0.580 8.849 8.360 0.024 0.106 0.472 45 E N -2.824 117.379 120.200 0.006 0.000 2.366 45 E HA 0.568 nan 4.350 nan 0.000 0.278 45 E C -2.475 174.146 176.600 0.035 0.000 0.923 45 E CA -0.967 55.457 56.400 0.040 0.000 0.761 45 E CB 4.010 33.711 29.700 0.002 0.000 1.231 45 E HN -0.662 7.697 8.360 -0.002 0.000 0.443 46 L N 2.368 123.654 121.223 0.105 0.000 2.325 46 L HA 0.541 nan 4.340 nan 0.000 0.281 46 L C -1.949 174.931 176.870 0.017 0.000 1.004 46 L CA -0.873 53.970 54.840 0.005 0.000 0.823 46 L CB 1.588 43.650 42.059 0.006 0.000 1.236 46 L HN 0.638 8.994 8.230 0.211 0.000 0.415 47 K N 4.337 124.713 120.400 -0.039 0.000 2.575 47 K HA 0.590 nan 4.320 nan 0.000 0.236 47 K C -2.581 173.996 176.600 -0.040 0.000 0.976 47 K CA -3.141 53.133 56.287 -0.023 0.000 0.985 47 K CB 1.102 33.589 32.500 -0.023 0.000 1.198 47 K HN 1.012 9.107 8.250 -0.083 0.105 0.464 48 P HA 0.237 nan 4.420 nan 0.000 0.275 48 P C -0.756 176.544 177.300 -0.000 0.000 1.227 48 P CA -0.388 62.704 63.100 -0.014 0.000 0.781 48 P CB 0.220 31.929 31.700 0.016 0.000 0.906 49 T N -0.948 113.610 114.554 0.007 0.000 2.918 49 T HA 0.425 nan 4.350 nan 0.000 0.283 49 T C 0.753 175.465 174.700 0.021 0.000 1.001 49 T CA -3.052 59.055 62.100 0.012 0.000 1.041 49 T CB -0.321 68.555 68.868 0.013 0.000 1.028 49 T HN 0.341 8.477 8.240 0.010 0.110 0.511 50 P HA -0.130 nan 4.420 nan 0.000 0.220 50 P C -0.134 177.179 177.300 0.021 0.000 1.144 50 P CA 2.320 65.429 63.100 0.016 0.000 0.800 50 P CB 0.062 31.768 31.700 0.010 0.000 0.772 51 E N -2.590 117.625 120.200 0.025 0.000 2.489 51 E HA 0.099 nan 4.350 nan 0.000 0.193 51 E C 0.280 176.906 176.600 0.044 0.000 1.057 51 E CA -0.701 55.716 56.400 0.029 0.000 0.866 51 E CB 0.796 30.511 29.700 0.025 0.000 0.916 51 E HN -0.516 7.816 8.360 0.024 0.042 0.500 52 G N -1.434 107.403 108.800 0.062 0.000 2.184 52 G HA2 -0.367 nan 3.960 nan 0.000 0.206 52 G HA3 -0.367 nan 3.960 nan 0.000 0.206 52 G C -0.602 174.409 174.900 0.184 0.000 0.995 52 G CA -0.295 44.864 45.100 0.100 0.000 0.651 52 G HN 0.036 8.194 8.290 0.054 0.165 0.511 53 D N -0.349 120.138 120.400 0.144 0.000 2.423 53 D HA 0.515 nan 4.640 nan 0.000 0.255 53 D C -1.629 174.700 176.300 0.048 0.000 1.174 53 D CA -0.321 53.785 54.000 0.176 0.000 1.008 53 D CB 1.544 42.405 40.800 0.102 0.000 1.101 53 D HN -0.690 7.678 8.370 0.091 0.056 0.516 54 L N -0.768 120.401 121.223 -0.091 0.000 2.410 54 L HA 0.561 nan 4.340 nan 0.000 0.270 54 L C -2.761 173.992 176.870 -0.195 0.000 0.983 54 L CA -0.959 53.732 54.840 -0.248 0.000 0.822 54 L CB 4.292 45.976 42.059 -0.625 0.000 1.285 54 L HN 0.259 8.461 8.230 -0.046 0.000 0.409 55 E N 6.936 127.051 120.200 -0.143 0.000 2.133 55 E HA 0.698 nan 4.350 nan 0.000 0.274 55 E C -2.043 174.477 176.600 -0.134 0.000 0.930 55 E CA -1.603 54.732 56.400 -0.109 0.000 0.770 55 E CB 2.709 32.371 29.700 -0.063 0.000 1.104 55 E HN 0.689 8.856 8.360 -0.126 0.118 0.403 56 I N 6.654 127.139 120.570 -0.142 0.000 2.382 56 I HA 0.709 nan 4.170 nan 0.000 0.286 56 I C -2.489 173.576 176.117 -0.087 0.000 1.002 56 I CA -1.506 59.703 61.300 -0.152 0.000 1.135 56 I CB 2.249 40.104 38.000 -0.241 0.000 1.288 56 I HN 0.861 8.995 8.210 -0.127 0.000 0.448 57 L N 8.072 129.260 121.223 -0.059 0.000 2.312 57 L HA 0.751 nan 4.340 nan 0.000 0.281 57 L C -1.180 175.687 176.870 -0.006 0.000 1.070 57 L CA -0.691 54.134 54.840 -0.026 0.000 0.805 57 L CB 0.215 42.265 42.059 -0.016 0.000 1.174 57 L HN 0.609 8.802 8.230 -0.061 0.000 0.434 58 L N -1.701 119.531 121.223 0.016 0.000 2.409 58 L HA 0.790 nan 4.340 nan 0.000 0.255 58 L C -1.551 175.367 176.870 0.079 0.000 1.027 58 L CA -1.255 53.615 54.840 0.051 0.000 0.834 58 L CB 2.697 44.782 42.059 0.043 0.000 1.426 58 L HN 0.813 9.050 8.230 0.012 0.000 0.411 59 Q N -1.621 118.265 119.800 0.143 0.000 2.312 59 Q HA 0.614 nan 4.340 nan 0.000 0.263 59 Q C -1.843 174.313 176.000 0.260 0.000 0.995 59 Q CA -0.901 55.016 55.803 0.191 0.000 0.853 59 Q CB 2.912 31.786 28.738 0.227 0.000 1.300 59 Q HN 0.798 9.059 8.270 0.175 0.114 0.448 60 K N 2.757 123.288 120.400 0.219 0.000 2.535 60 K HA 0.442 nan 4.320 nan 0.000 0.250 60 K C -2.301 174.461 176.600 0.270 0.000 0.948 60 K CA -1.026 55.398 56.287 0.229 0.000 0.796 60 K CB 3.939 36.512 32.500 0.121 0.000 1.216 60 K HN 0.808 9.046 8.250 0.166 0.111 0.432 61 W N 7.313 128.685 121.300 0.120 0.000 2.419 61 W HA -0.048 nan 4.660 nan 0.000 0.312 61 W C -1.214 175.339 176.519 0.057 0.000 1.323 61 W CA 1.102 58.498 57.345 0.085 0.000 1.293 61 W CB 0.089 29.610 29.460 0.101 0.000 1.324 61 W HN 0.724 9.208 8.180 0.506 0.000 0.512 62 E N 7.146 127.213 120.200 -0.221 0.000 2.406 62 E HA -0.067 nan 4.350 nan 0.000 0.200 62 E C -0.835 175.645 176.600 -0.199 0.000 1.034 62 E CA 0.499 56.820 56.400 -0.132 0.000 1.057 62 E CB 1.011 30.658 29.700 -0.089 0.000 1.751 62 E HN -0.194 7.896 8.360 -0.451 0.000 0.525 63 N N -0.996 117.543 118.700 -0.268 0.000 2.466 63 N HA 0.162 nan 4.740 nan 0.000 0.294 63 N C 1.493 176.730 175.510 -0.455 0.000 1.129 63 N CA -0.561 52.353 53.050 -0.226 0.000 0.931 63 N CB 0.921 39.319 38.487 -0.148 0.000 1.193 63 N HN -0.400 7.821 8.380 -0.264 0.000 0.500 64 G N 1.261 109.835 108.800 -0.376 0.000 3.710 64 G HA2 -0.356 nan 3.960 nan 0.000 0.250 64 G HA3 -0.356 nan 3.960 nan 0.000 0.250 64 G C -0.342 173.903 174.900 -1.092 0.000 1.046 64 G CA 1.688 46.471 45.100 -0.528 0.000 0.713 64 G HN 0.488 8.671 8.290 -0.178 0.000 0.749 65 E N -0.369 119.371 120.200 -0.767 0.000 2.408 65 E HA -0.068 nan 4.350 nan 0.000 0.259 65 E C -1.270 174.865 176.600 -0.775 0.000 1.110 65 E CA -0.862 55.158 56.400 -0.634 0.000 0.929 65 E CB 1.330 30.842 29.700 -0.313 0.000 0.971 65 E HN -0.424 7.544 8.360 -0.548 0.064 0.438 66 c N 2.487 120.897 118.600 -0.317 0.000 2.200 66 c HA 0.335 nan 4.570 nan 0.000 0.328 66 c C -0.270 173.815 174.090 -0.008 0.000 1.148 66 c CA -2.169 54.165 56.329 0.008 0.000 1.624 66 c CB -1.844 40.795 42.510 0.214 0.000 2.167 66 c HN 0.106 8.217 8.230 -0.199 0.000 0.484 67 A N 8.869 131.682 122.820 -0.012 0.000 2.304 67 A HA 0.246 nan 4.320 nan 0.000 0.271 67 A C -1.978 175.627 177.584 0.035 0.000 1.091 67 A CA -0.741 51.291 52.037 -0.008 0.000 0.812 67 A CB 2.025 21.009 19.000 -0.027 0.000 1.056 67 A HN 0.543 8.685 8.150 -0.013 0.000 0.489 68 Q N -0.823 118.989 119.800 0.019 0.000 2.322 68 Q HA 0.419 nan 4.340 nan 0.000 0.265 68 Q C -1.155 174.855 176.000 0.017 0.000 0.985 68 Q CA -0.911 54.908 55.803 0.026 0.000 0.849 68 Q CB 1.972 30.720 28.738 0.016 0.000 1.274 68 Q HN 0.208 8.480 8.270 0.003 0.000 0.449 69 K N 5.328 125.741 120.400 0.022 0.000 2.318 69 K HA 0.369 nan 4.320 nan 0.000 0.249 69 K C -1.938 174.663 176.600 0.002 0.000 0.942 69 K CA -2.239 54.055 56.287 0.012 0.000 0.808 69 K CB 2.794 35.304 32.500 0.017 0.000 1.189 69 K HN 0.688 8.844 8.250 0.033 0.114 0.428 70 K N 3.136 123.533 120.400 -0.005 0.000 2.450 70 K HA 0.462 nan 4.320 nan 0.000 0.257 70 K C -0.731 175.857 176.600 -0.020 0.000 0.953 70 K CA -0.770 55.507 56.287 -0.016 0.000 0.844 70 K CB 1.382 33.873 32.500 -0.015 0.000 1.103 70 K HN 0.273 8.521 8.250 -0.003 0.000 0.429 71 I N 8.230 128.780 120.570 -0.034 0.000 2.354 71 I HA 0.165 nan 4.170 nan 0.000 0.292 71 I C -1.244 174.841 176.117 -0.052 0.000 0.989 71 I CA -0.910 60.368 61.300 -0.036 0.000 1.188 71 I CB 2.763 40.739 38.000 -0.041 0.000 1.342 71 I HN 0.691 8.875 8.210 -0.044 0.000 0.457 72 I N 7.634 128.184 120.570 -0.034 0.000 2.342 72 I HA 0.275 nan 4.170 nan 0.000 0.291 72 I C -1.166 174.937 176.117 -0.023 0.000 1.010 72 I CA -0.899 60.382 61.300 -0.032 0.000 1.308 72 I CB 0.287 38.282 38.000 -0.010 0.000 1.400 72 I HN 0.337 8.535 8.210 -0.020 0.000 0.488 73 A N 8.814 131.606 122.820 -0.045 0.000 2.287 73 A HA 0.469 nan 4.320 nan 0.000 0.317 73 A C -1.388 176.289 177.584 0.155 0.000 1.220 73 A CA -1.992 50.049 52.037 0.007 0.000 0.835 73 A CB 2.191 21.083 19.000 -0.179 0.000 1.180 73 A HN 1.098 9.198 8.150 -0.084 0.000 0.500 74 E N 4.331 124.656 120.200 0.208 0.000 2.249 74 E HA 0.363 nan 4.350 nan 0.000 0.280 74 E C -0.314 176.442 176.600 0.259 0.000 1.016 74 E CA -1.596 54.924 56.400 0.200 0.000 0.830 74 E CB 1.835 31.592 29.700 0.095 0.000 1.081 74 E HN 0.649 9.007 8.360 0.161 0.099 0.395 75 K N 3.428 123.930 120.400 0.170 0.000 2.276 75 K HA 0.189 nan 4.320 nan 0.000 0.259 75 K C -0.507 175.990 176.600 -0.172 0.000 1.001 75 K CA 0.563 56.764 56.287 -0.142 0.000 0.927 75 K CB 0.576 33.042 32.500 -0.056 0.000 0.969 75 K HN 0.127 8.797 8.250 0.177 -0.314 0.490 76 T N -2.086 112.296 114.554 -0.288 0.000 2.645 76 T HA 0.249 nan 4.350 nan 0.000 0.273 76 T C 0.342 174.947 174.700 -0.159 0.000 0.960 76 T CA -1.038 60.959 62.100 -0.172 0.000 1.051 76 T CB 1.586 70.361 68.868 -0.157 0.000 1.366 76 T HN 0.027 7.983 8.240 -0.474 0.000 0.536 77 K N -0.868 119.467 120.400 -0.109 0.000 2.097 77 K HA -0.080 nan 4.320 nan 0.000 0.206 77 K C -0.104 176.437 176.600 -0.098 0.000 1.049 77 K CA 1.817 58.053 56.287 -0.084 0.000 0.933 77 K CB 0.204 32.670 32.500 -0.057 0.000 0.717 77 K HN 0.288 8.484 8.250 -0.091 0.000 0.442 78 I N 0.824 121.320 120.570 -0.123 0.000 2.337 78 I HA 0.272 nan 4.170 nan 0.000 0.291 78 I C -0.746 175.250 176.117 -0.201 0.000 1.046 78 I CA -4.090 57.138 61.300 -0.120 0.000 1.324 78 I CB -1.482 36.462 38.000 -0.094 0.000 1.409 78 I HN -0.688 7.430 8.210 -0.129 0.015 0.494 79 P HA -0.212 nan 4.420 nan 0.000 0.217 79 P C -0.559 176.642 177.300 -0.164 0.000 1.148 79 P CA 2.497 65.507 63.100 -0.150 0.000 0.828 79 P CB 0.053 31.738 31.700 -0.025 0.000 0.783 80 A N -5.566 117.204 122.820 -0.084 0.000 2.218 80 A HA 0.121 nan 4.320 nan 0.000 0.209 80 A C -1.333 176.261 177.584 0.016 0.000 1.168 80 A CA 0.153 52.209 52.037 0.030 0.000 0.804 80 A CB 0.753 19.778 19.000 0.041 0.000 0.834 80 A HN 0.367 8.446 8.150 -0.073 0.026 0.482 81 V N -2.001 117.794 119.914 -0.199 0.000 2.555 81 V HA 0.681 nan 4.120 nan 0.000 0.302 81 V C -2.102 173.722 176.094 -0.450 0.000 1.038 81 V CA -1.013 61.205 62.300 -0.136 0.000 0.887 81 V CB 1.442 33.215 31.823 -0.082 0.000 0.991 81 V HN -0.470 7.371 8.190 -0.297 0.171 0.434 82 F N 3.934 123.881 119.950 -0.004 0.000 2.593 82 F HA 0.599 nan 4.527 nan 0.000 0.320 82 F C -1.234 174.564 175.800 -0.003 0.000 1.060 82 F CA -2.143 55.851 58.000 -0.011 0.000 0.940 82 F CB 4.442 43.425 39.000 -0.028 0.000 1.268 82 F HN 0.735 9.191 8.300 0.259 0.000 0.475 83 K N 0.763 121.271 120.400 0.179 0.000 2.206 83 K HA 0.674 nan 4.320 nan 0.000 0.264 83 K C -1.721 174.942 176.600 0.104 0.000 0.967 83 K CA -0.977 55.373 56.287 0.104 0.000 0.844 83 K CB 1.604 34.140 32.500 0.059 0.000 1.099 83 K HN 0.644 8.906 8.250 0.200 0.108 0.441 84 I N -2.336 118.279 120.570 0.073 0.000 3.042 84 I HA 0.629 nan 4.170 nan 0.000 0.310 84 I C -1.243 174.896 176.117 0.037 0.000 1.117 84 I CA -2.255 59.075 61.300 0.049 0.000 1.003 84 I CB 2.981 41.004 38.000 0.037 0.000 1.228 84 I HN -0.014 8.119 8.210 0.069 0.119 0.443 85 D N 3.433 123.849 120.400 0.026 0.000 2.613 85 D HA 0.195 nan 4.640 nan 0.000 0.312 85 D C -1.319 174.992 176.300 0.018 0.000 1.202 85 D CA -0.406 53.607 54.000 0.022 0.000 0.825 85 D CB 0.316 41.127 40.800 0.018 0.000 1.113 85 D HN 0.328 8.712 8.370 0.022 0.000 0.502 86 A N 0.743 123.576 122.820 0.021 0.000 2.566 86 A HA 0.326 nan 4.320 nan 0.000 0.297 86 A C -1.230 176.369 177.584 0.024 0.000 1.059 86 A CA -0.218 51.830 52.037 0.019 0.000 0.691 86 A CB 2.349 21.357 19.000 0.014 0.000 1.282 86 A HN -0.310 7.855 8.150 0.026 0.000 0.401 87 L N -0.973 120.263 121.223 0.022 0.000 3.843 87 L HA -0.477 nan 4.340 nan 0.000 0.411 87 L C -1.504 175.380 176.870 0.025 0.000 1.205 87 L CA 0.944 55.798 54.840 0.024 0.000 0.945 87 L CB -2.299 39.777 42.059 0.028 0.000 1.929 87 L HN 0.574 8.816 8.230 0.019 0.000 0.934 88 N N -8.291 110.422 118.700 0.022 0.000 2.778 88 N HA -0.372 nan 4.740 nan 0.000 0.249 88 N C -0.937 174.588 175.510 0.025 0.000 1.069 88 N CA 1.328 54.391 53.050 0.022 0.000 0.831 88 N CB -0.993 37.506 38.487 0.020 0.000 1.142 88 N HN 0.089 8.458 8.380 0.021 0.023 0.573 89 E N -3.742 116.476 120.200 0.030 0.000 2.232 89 E HA 0.338 nan 4.350 nan 0.000 0.264 89 E C -0.739 175.883 176.600 0.038 0.000 0.973 89 E CA -1.350 55.072 56.400 0.037 0.000 0.849 89 E CB 1.673 31.402 29.700 0.048 0.000 1.198 89 E HN -0.277 7.907 8.360 0.030 0.194 0.407 90 N N -1.407 117.318 118.700 0.042 0.000 2.082 90 N HA 0.087 nan 4.740 nan 0.000 0.228 90 N C -0.392 175.150 175.510 0.054 0.000 1.341 90 N CA -0.181 52.894 53.050 0.042 0.000 0.873 90 N CB 2.473 40.979 38.487 0.031 0.000 1.137 90 N HN 0.603 8.903 8.380 0.043 0.106 0.505 91 K N -0.696 119.743 120.400 0.066 0.000 2.501 91 K HA 0.444 nan 4.320 nan 0.000 0.252 91 K C -2.487 174.182 176.600 0.116 0.000 0.934 91 K CA -0.469 55.868 56.287 0.085 0.000 0.797 91 K CB 4.566 37.106 32.500 0.066 0.000 1.270 91 K HN -0.319 7.969 8.250 0.064 0.000 0.431 92 V N 3.302 123.310 119.914 0.157 0.000 2.448 92 V HA 0.700 nan 4.120 nan 0.000 0.295 92 V C -1.512 174.717 176.094 0.226 0.000 1.025 92 V CA -0.936 61.480 62.300 0.192 0.000 0.859 92 V CB 2.050 33.950 31.823 0.128 0.000 0.988 92 V HN 0.695 8.883 8.190 0.176 0.108 0.431 93 L N 6.460 127.812 121.223 0.215 0.000 2.319 93 L HA 0.711 nan 4.340 nan 0.000 0.281 93 L C -0.780 176.213 176.870 0.204 0.000 1.005 93 L CA -1.800 53.147 54.840 0.178 0.000 0.828 93 L CB 0.409 42.539 42.059 0.117 0.000 1.227 93 L HN 0.917 9.293 8.230 0.244 0.000 0.415 94 V N 5.685 125.707 119.914 0.180 0.000 2.427 94 V HA 0.174 nan 4.120 nan 0.000 0.268 94 V C 0.141 176.294 176.094 0.099 0.000 1.046 94 V CA 0.819 63.202 62.300 0.139 0.000 0.970 94 V CB -1.092 30.789 31.823 0.097 0.000 1.001 94 V HN 0.849 9.047 8.190 0.191 0.107 0.476 95 L N 8.410 129.695 121.223 0.104 0.000 2.127 95 L HA 0.026 nan 4.340 nan 0.000 0.203 95 L C -0.012 176.898 176.870 0.067 0.000 1.080 95 L CA 1.698 56.588 54.840 0.083 0.000 0.768 95 L CB 0.621 42.737 42.059 0.096 0.000 0.924 95 L HN 0.803 9.008 8.230 0.137 0.107 0.444 96 D N -6.140 114.296 120.400 0.060 0.000 2.720 96 D HA 0.104 nan 4.640 nan 0.000 0.239 96 D C -2.890 173.348 176.300 -0.103 0.000 1.218 96 D CA 0.061 54.082 54.000 0.034 0.000 0.748 96 D CB 2.958 43.853 40.800 0.159 0.000 1.387 96 D HN -0.749 7.659 8.370 0.064 0.000 0.438 97 T N 1.460 115.820 114.554 -0.324 0.000 2.977 97 T HA 0.209 nan 4.350 nan 0.000 0.345 97 T C -2.018 172.240 174.700 -0.737 0.000 1.562 97 T CA -0.856 60.818 62.100 -0.711 0.000 1.090 97 T CB 1.746 70.239 68.868 -0.625 0.000 1.383 97 T HN -0.136 7.961 8.240 -0.238 0.000 0.484 98 D N 5.200 125.128 120.400 -0.787 0.000 2.402 98 D HA 0.240 nan 4.640 nan 0.000 0.216 98 D C 1.344 177.612 176.300 -0.053 0.000 1.128 98 D CA -1.435 52.386 54.000 -0.299 0.000 0.833 98 D CB -0.075 40.691 40.800 -0.057 0.000 0.971 98 D HN 0.173 7.832 8.370 -1.184 0.000 0.503 99 Y N -1.805 118.487 120.300 -0.014 0.000 3.301 99 Y HA -0.664 nan 4.550 nan 0.000 0.459 99 Y C 0.826 176.791 175.900 0.108 0.000 1.135 99 Y CA 3.902 62.073 58.100 0.119 0.000 2.611 99 Y CB -2.418 36.084 38.460 0.071 0.000 0.841 99 Y HN 0.056 7.948 8.280 -0.514 0.080 0.522 100 K N -1.558 118.955 120.400 0.189 0.000 2.284 100 K HA -0.062 nan 4.320 nan 0.000 0.198 100 K C 0.441 177.069 176.600 0.046 0.000 1.048 100 K CA 2.000 58.341 56.287 0.091 0.000 0.987 100 K CB 0.494 33.052 32.500 0.095 0.000 0.800 100 K HN 0.076 8.359 8.250 0.172 0.070 0.486 101 K N -4.803 115.674 120.400 0.128 0.000 2.665 101 K HA 0.200 nan 4.320 nan 0.000 0.197 101 K C -0.816 176.024 176.600 0.401 0.000 1.463 101 K CA 0.689 57.087 56.287 0.184 0.000 1.107 101 K CB 2.752 35.380 32.500 0.214 0.000 1.584 101 K HN -0.030 8.635 8.250 0.137 -0.333 0.558 102 Y N -1.486 119.024 120.300 0.350 0.000 2.570 102 Y HA 0.860 nan 4.550 nan 0.000 0.345 102 Y C -2.476 173.571 175.900 0.245 0.000 1.014 102 Y CA -2.408 55.910 58.100 0.362 0.000 1.063 102 Y CB 3.485 42.051 38.460 0.176 0.000 1.272 102 Y HN -0.283 8.410 8.280 0.161 -0.316 0.477 103 L N 0.274 121.526 121.223 0.049 0.000 2.526 103 L HA 0.732 nan 4.340 nan 0.000 0.263 103 L C -2.474 174.412 176.870 0.026 0.000 0.943 103 L CA -0.347 54.347 54.840 -0.242 0.000 0.859 103 L CB 4.008 45.596 42.059 -0.786 0.000 1.313 103 L HN 0.353 8.737 8.230 0.258 0.000 0.406 104 L N 3.529 124.818 121.223 0.110 0.000 2.341 104 L HA 0.920 nan 4.340 nan 0.000 0.278 104 L C -1.565 175.436 176.870 0.217 0.000 1.005 104 L CA -1.051 53.902 54.840 0.189 0.000 0.818 104 L CB 1.526 43.748 42.059 0.273 0.000 1.259 104 L HN 0.858 9.117 8.230 0.048 0.000 0.418 105 F N 0.393 120.359 119.950 0.026 0.000 2.685 105 F HA 0.840 nan 4.527 nan 0.000 0.315 105 F C -2.684 173.148 175.800 0.053 0.000 1.126 105 F CA -2.096 55.912 58.000 0.012 0.000 0.950 105 F CB 3.369 42.333 39.000 -0.061 0.000 1.360 105 F HN 0.340 8.607 8.300 -0.056 0.000 0.469 106 c N -0.527 118.121 118.600 0.080 0.000 2.898 106 c HA 0.848 nan 4.570 nan 0.000 0.304 106 c C -1.678 172.517 174.090 0.174 0.000 1.237 106 c CA -1.313 55.002 56.329 -0.023 0.000 1.529 106 c CB 3.841 46.355 42.510 0.008 0.000 2.021 106 c HN 0.417 8.831 8.230 0.307 0.000 0.474 107 M N 0.514 120.181 119.600 0.112 0.000 2.664 107 M HA 0.829 nan 4.480 nan 0.000 0.314 107 M C -2.072 174.270 176.300 0.071 0.000 1.200 107 M CA -0.615 54.765 55.300 0.135 0.000 0.916 107 M CB 3.451 36.138 32.600 0.145 0.000 1.717 107 M HN 0.833 9.136 8.290 0.020 0.000 0.470 108 E N -1.610 118.629 120.200 0.066 0.000 2.416 108 E HA 0.260 nan 4.350 nan 0.000 0.280 108 E C -2.778 173.846 176.600 0.041 0.000 1.055 108 E CA -1.424 55.002 56.400 0.044 0.000 0.825 108 E CB 3.765 33.487 29.700 0.037 0.000 1.312 108 E HN 0.373 8.780 8.360 0.077 0.000 0.452 109 N N 0.335 119.054 118.700 0.031 0.000 2.469 109 N HA 0.341 nan 4.740 nan 0.000 0.253 109 N C 1.527 177.050 175.510 0.023 0.000 0.970 109 N CA -2.016 51.051 53.050 0.027 0.000 0.940 109 N CB 0.754 39.255 38.487 0.023 0.000 1.128 109 N HN 0.425 8.822 8.380 0.028 0.000 0.503 110 S N 8.960 124.673 115.700 0.023 0.000 2.407 110 S HA -0.358 nan 4.470 nan 0.000 0.235 110 S C 1.151 175.760 174.600 0.014 0.000 1.036 110 S CA 2.948 61.159 58.200 0.018 0.000 1.013 110 S CB -0.163 63.047 63.200 0.017 0.000 0.820 110 S HN 0.639 9.329 8.310 0.026 -0.364 0.476 111 A N 0.511 123.340 122.820 0.014 0.000 2.015 111 A HA -0.118 nan 4.320 nan 0.000 0.219 111 A C 0.128 177.719 177.584 0.011 0.000 1.163 111 A CA 1.210 53.254 52.037 0.011 0.000 0.646 111 A CB 0.563 19.570 19.000 0.011 0.000 0.806 111 A HN -0.415 7.983 8.150 0.016 -0.238 0.448 112 E N -4.092 116.116 120.200 0.012 0.000 2.850 112 E HA 0.324 nan 4.350 nan 0.000 0.368 112 E C -2.339 174.270 176.600 0.014 0.000 1.116 112 E CA -2.126 54.281 56.400 0.012 0.000 0.787 112 E CB -0.141 29.565 29.700 0.011 0.000 1.561 112 E HN -0.364 7.856 8.360 0.014 0.149 0.381 113 P HA -0.210 nan 4.420 nan 0.000 0.218 113 P C 0.878 178.188 177.300 0.017 0.000 1.148 113 P CA 1.951 65.060 63.100 0.015 0.000 0.822 113 P CB 0.369 32.076 31.700 0.012 0.000 0.784 114 E N -4.037 116.173 120.200 0.018 0.000 2.153 114 E HA -0.271 nan 4.350 nan 0.000 0.194 114 E C 0.544 177.161 176.600 0.029 0.000 0.988 114 E CA 2.721 59.137 56.400 0.026 0.000 0.811 114 E CB -0.332 29.383 29.700 0.024 0.000 0.746 114 E HN -0.074 8.268 8.360 0.015 0.027 0.466 115 Q N -4.173 115.640 119.800 0.021 0.000 2.220 115 Q HA 0.162 nan 4.340 nan 0.000 0.205 115 Q C 0.323 176.335 176.000 0.020 0.000 0.865 115 Q CA -0.209 55.605 55.803 0.019 0.000 0.960 115 Q CB 0.328 29.073 28.738 0.012 0.000 1.097 115 Q HN -0.674 7.579 8.270 0.018 0.028 0.493 116 S N -1.357 114.356 115.700 0.021 0.000 2.691 116 S HA 0.109 nan 4.470 nan 0.000 0.258 116 S C -0.699 173.913 174.600 0.020 0.000 1.078 116 S CA 0.575 58.788 58.200 0.021 0.000 1.000 116 S CB 2.055 65.268 63.200 0.022 0.000 0.942 116 S HN -0.308 7.827 8.310 0.022 0.188 0.521 117 L N 3.723 124.956 121.223 0.016 0.000 2.500 117 L HA -0.041 nan 4.340 nan 0.000 0.272 117 L C -2.118 174.750 176.870 -0.002 0.000 1.149 117 L CA 0.821 55.665 54.840 0.007 0.000 0.897 117 L CB 0.478 42.536 42.059 -0.001 0.000 1.178 117 L HN -0.319 7.922 8.230 0.018 0.000 0.473 118 V N 7.823 127.729 119.914 -0.012 0.000 2.623 118 V HA 0.687 nan 4.120 nan 0.000 0.304 118 V C -2.351 173.689 176.094 -0.091 0.000 1.054 118 V CA -1.634 60.647 62.300 -0.032 0.000 0.882 118 V CB 3.848 35.658 31.823 -0.022 0.000 1.002 118 V HN 0.147 8.334 8.190 -0.005 0.000 0.424 119 c N 8.975 127.524 118.600 -0.085 0.000 2.614 119 c HA 0.881 nan 4.570 nan 0.000 0.320 119 c C -1.857 172.169 174.090 -0.108 0.000 1.200 119 c CA -2.063 54.184 56.329 -0.138 0.000 1.700 119 c CB 3.972 46.488 42.510 0.010 0.000 2.275 119 c HN 0.982 9.196 8.230 -0.026 0.000 0.492 120 Q N -1.297 118.265 119.800 -0.398 0.000 2.421 120 Q HA 0.654 nan 4.340 nan 0.000 0.280 120 Q C -2.360 173.332 176.000 -0.514 0.000 1.085 120 Q CA -1.649 53.882 55.803 -0.454 0.000 0.807 120 Q CB 5.154 33.589 28.738 -0.505 0.000 1.405 120 Q HN 0.940 8.831 8.270 -0.631 0.000 0.419 121 C N 2.877 121.720 119.300 -0.761 0.000 2.281 121 C HA 0.825 nan 4.460 nan 0.000 0.323 121 C C -1.640 173.272 174.990 -0.130 0.000 1.270 121 C CA -1.911 56.779 59.018 -0.546 0.000 1.559 121 C CB -0.006 27.166 27.740 -0.946 0.000 2.239 121 C HN 0.734 8.398 8.230 -0.758 0.111 0.488 122 L N 8.438 129.695 121.223 0.057 0.000 2.325 122 L HA 0.817 nan 4.340 nan 0.000 0.278 122 L C -1.215 175.914 176.870 0.431 0.000 1.023 122 L CA -1.132 53.841 54.840 0.222 0.000 0.811 122 L CB 2.025 44.137 42.059 0.089 0.000 1.249 122 L HN 0.915 9.178 8.230 0.055 0.000 0.431 123 V N -3.881 116.345 119.914 0.519 0.000 2.864 123 V HA 0.698 nan 4.120 nan 0.000 0.314 123 V C 0.461 176.825 176.094 0.450 0.000 1.073 123 V CA -2.786 59.812 62.300 0.496 0.000 0.956 123 V CB 2.963 34.965 31.823 0.297 0.000 1.023 123 V HN 0.711 9.185 8.190 0.473 0.000 0.435 124 R N 2.332 122.902 120.500 0.117 0.000 2.073 124 R HA -0.122 nan 4.340 nan 0.000 0.229 124 R C -0.047 176.323 176.300 0.117 0.000 1.120 124 R CA 1.939 57.911 56.100 -0.214 0.000 0.967 124 R CB 0.235 30.302 30.300 -0.388 0.000 0.862 124 R HN 0.470 8.820 8.270 0.133 0.000 0.436 125 T N -6.932 107.705 114.554 0.137 0.000 2.918 125 T HA 0.583 nan 4.350 nan 0.000 0.286 125 T C -1.621 172.996 174.700 -0.138 0.000 1.026 125 T CA -3.710 58.434 62.100 0.074 0.000 1.031 125 T CB 1.469 70.336 68.868 -0.001 0.000 1.046 125 T HN -0.498 7.799 8.240 0.096 0.000 0.479 126 P HA 0.116 nan 4.420 nan 0.000 0.232 126 P C -1.546 175.592 177.300 -0.269 0.000 1.738 126 P CA -0.119 62.566 63.100 -0.693 0.000 0.948 126 P CB -1.300 29.898 31.700 -0.836 0.000 1.943 127 E N -0.979 119.141 120.200 -0.134 0.000 2.369 127 E HA 0.146 nan 4.350 nan 0.000 0.270 127 E C -1.315 175.279 176.600 -0.009 0.000 0.909 127 E CA -1.381 54.984 56.400 -0.058 0.000 0.775 127 E CB 3.268 32.947 29.700 -0.034 0.000 1.270 127 E HN -0.244 7.974 8.360 -0.104 0.080 0.445 128 V N 1.783 121.698 119.914 0.003 0.000 2.406 128 V HA 0.111 nan 4.120 nan 0.000 0.272 128 V C -1.278 174.830 176.094 0.023 0.000 1.043 128 V CA -0.716 61.598 62.300 0.023 0.000 0.915 128 V CB 0.570 32.406 31.823 0.021 0.000 0.988 128 V HN 0.066 8.252 8.190 -0.007 0.000 0.466 129 D N 7.337 127.759 120.400 0.036 0.000 2.427 129 D HA 0.170 nan 4.640 nan 0.000 0.226 129 D C -0.166 176.140 176.300 0.010 0.000 1.076 129 D CA -1.251 52.768 54.000 0.032 0.000 0.849 129 D CB 1.769 42.607 40.800 0.063 0.000 1.052 129 D HN 0.205 8.603 8.370 0.047 0.000 0.515 130 D N 6.372 126.773 120.400 0.002 0.000 2.264 130 D HA -0.209 nan 4.640 nan 0.000 0.208 130 D C 1.597 177.882 176.300 -0.025 0.000 0.966 130 D CA 2.923 56.920 54.000 -0.006 0.000 0.864 130 D CB 0.385 41.183 40.800 -0.004 0.000 0.933 130 D HN 0.535 8.909 8.370 0.006 0.000 0.499 131 E N -1.125 119.051 120.200 -0.040 0.000 2.046 131 E HA -0.192 nan 4.350 nan 0.000 0.190 131 E C 1.809 178.303 176.600 -0.176 0.000 0.982 131 E CA 2.437 58.786 56.400 -0.085 0.000 0.800 131 E CB -0.783 28.875 29.700 -0.070 0.000 0.756 131 E HN -0.444 8.039 8.360 -0.023 -0.137 0.449 132 A N -0.320 122.384 122.820 -0.195 0.000 1.908 132 A HA -0.233 nan 4.320 nan 0.000 0.218 132 A C 2.472 179.994 177.584 -0.103 0.000 1.181 132 A CA 2.829 54.697 52.037 -0.280 0.000 0.627 132 A CB -0.706 18.258 19.000 -0.060 0.000 0.818 132 A HN -0.646 7.645 8.150 -0.106 -0.204 0.445 133 L N -2.672 118.537 121.223 -0.023 0.000 2.093 133 L HA -0.434 nan 4.340 nan 0.000 0.208 133 L C 1.971 178.891 176.870 0.082 0.000 1.085 133 L CA 3.009 57.889 54.840 0.066 0.000 0.755 133 L CB -0.368 41.718 42.059 0.045 0.000 0.904 133 L HN -0.320 7.892 8.230 -0.030 0.000 0.435 134 E N 0.206 120.408 120.200 0.004 0.000 2.031 134 E HA -0.442 nan 4.350 nan 0.000 0.193 134 E C 2.376 178.964 176.600 -0.019 0.000 0.994 134 E CA 3.570 59.962 56.400 -0.013 0.000 0.800 134 E CB -0.233 29.445 29.700 -0.035 0.000 0.752 134 E HN -0.320 7.951 8.360 -0.024 0.075 0.447 135 K N -1.493 118.872 120.400 -0.059 0.000 2.113 135 K HA -0.318 nan 4.320 nan 0.000 0.208 135 K C 2.298 178.925 176.600 0.045 0.000 1.047 135 K CA 3.185 59.442 56.287 -0.050 0.000 0.928 135 K CB -0.321 32.065 32.500 -0.190 0.000 0.716 135 K HN -0.292 7.891 8.250 -0.112 0.000 0.446 136 F N 0.725 120.628 119.950 -0.078 0.000 2.113 136 F HA -0.320 nan 4.527 nan 0.000 0.297 136 F C 1.271 177.041 175.800 -0.050 0.000 1.103 136 F CA 2.797 60.769 58.000 -0.047 0.000 1.248 136 F CB 0.095 39.071 39.000 -0.039 0.000 0.999 136 F HN -0.372 7.917 8.300 0.168 0.111 0.475 137 D N -0.904 119.443 120.400 -0.088 0.000 2.149 137 D HA -0.361 nan 4.640 nan 0.000 0.198 137 D C 2.573 178.773 176.300 -0.166 0.000 0.990 137 D CA 3.445 57.338 54.000 -0.178 0.000 0.839 137 D CB -0.514 40.244 40.800 -0.070 0.000 0.948 137 D HN 0.200 8.614 8.370 0.075 0.000 0.460 138 K N -1.152 119.187 120.400 -0.103 0.000 2.057 138 K HA -0.219 nan 4.320 nan 0.000 0.206 138 K C 2.837 179.378 176.600 -0.098 0.000 1.050 138 K CA 2.796 59.034 56.287 -0.082 0.000 0.935 138 K CB -0.113 32.359 32.500 -0.046 0.000 0.715 138 K HN -0.447 7.751 8.250 -0.068 0.012 0.439 139 A N -0.471 122.286 122.820 -0.106 0.000 2.015 139 A HA -0.107 nan 4.320 nan 0.000 0.219 139 A C 1.695 179.183 177.584 -0.161 0.000 1.163 139 A CA 2.552 54.531 52.037 -0.097 0.000 0.646 139 A CB -0.402 18.568 19.000 -0.050 0.000 0.806 139 A HN -0.444 7.649 8.150 -0.096 0.000 0.448 140 L N -4.750 116.314 121.223 -0.265 0.000 2.567 140 L HA 0.049 nan 4.340 nan 0.000 0.225 140 L C 1.432 178.177 176.870 -0.207 0.000 1.119 140 L CA 0.352 55.015 54.840 -0.294 0.000 0.871 140 L CB -0.339 41.422 42.059 -0.496 0.000 1.036 140 L HN -0.427 7.487 8.230 -0.304 0.133 0.459 141 K N 0.702 121.004 120.400 -0.162 0.000 2.211 141 K HA -0.327 nan 4.320 nan 0.000 0.204 141 K C 0.668 177.207 176.600 -0.102 0.000 1.047 141 K CA 2.927 59.141 56.287 -0.122 0.000 0.935 141 K CB -0.363 32.081 32.500 -0.093 0.000 0.728 141 K HN -0.442 7.535 8.250 -0.158 0.178 0.452 142 A N -3.145 119.618 122.820 -0.095 0.000 2.195 142 A HA 0.046 nan 4.320 nan 0.000 0.210 142 A C -0.228 177.309 177.584 -0.079 0.000 1.165 142 A CA 0.131 52.123 52.037 -0.074 0.000 0.806 142 A CB 0.484 19.450 19.000 -0.056 0.000 0.847 142 A HN 0.003 8.061 8.150 -0.101 0.031 0.482 143 L N -0.054 121.107 121.223 -0.102 0.000 2.421 143 L HA 0.282 nan 4.340 nan 0.000 0.263 143 L C -1.161 175.635 176.870 -0.124 0.000 1.122 143 L CA -2.856 51.924 54.840 -0.101 0.000 0.804 143 L CB 0.120 42.112 42.059 -0.112 0.000 1.150 143 L HN -0.625 7.366 8.230 -0.122 0.166 0.457 144 P HA 0.092 nan 4.420 nan 0.000 0.220 144 P C -1.932 175.216 177.300 -0.252 0.000 1.806 144 P CA -0.809 62.199 63.100 -0.153 0.000 0.976 144 P CB -1.138 30.541 31.700 -0.035 0.000 1.952 145 M N -0.205 119.219 119.600 -0.294 0.000 2.185 145 M HA 0.051 nan 4.480 nan 0.000 0.357 145 M C 0.265 176.310 176.300 -0.425 0.000 1.260 145 M CA -1.069 54.080 55.300 -0.252 0.000 1.124 145 M CB -0.010 32.479 32.600 -0.186 0.000 1.600 145 M HN -0.592 7.486 8.290 -0.259 0.057 0.467 146 H N 2.376 121.426 119.070 -0.034 0.000 2.893 146 H HA 0.285 nan 4.556 nan 0.000 0.270 146 H C -0.679 174.635 175.328 -0.024 0.000 1.095 146 H CA 0.392 56.423 56.048 -0.027 0.000 1.186 146 H CB 1.748 31.498 29.762 -0.020 0.000 1.562 146 H HN 0.721 9.008 8.280 0.012 0.000 0.536 147 I N -0.783 119.812 120.570 0.043 0.000 2.680 147 I HA 0.165 nan 4.170 nan 0.000 0.291 147 I C -2.957 173.158 176.117 -0.003 0.000 1.244 147 I CA -0.604 60.710 61.300 0.023 0.000 1.042 147 I CB 2.922 40.944 38.000 0.036 0.000 1.277 147 I HN -0.738 7.478 8.210 0.010 0.000 0.423 148 R N 7.225 127.717 120.500 -0.014 0.000 2.621 148 R HA 0.841 nan 4.340 nan 0.000 0.284 148 R C -1.819 174.453 176.300 -0.047 0.000 0.998 148 R CA -1.049 55.045 56.100 -0.011 0.000 0.895 148 R CB 2.744 33.034 30.300 -0.016 0.000 1.195 148 R HN 0.176 8.437 8.270 -0.015 0.000 0.450 149 L N 5.219 126.392 121.223 -0.084 0.000 2.388 149 L HA 0.609 nan 4.340 nan 0.000 0.264 149 L C -1.821 174.837 176.870 -0.354 0.000 0.998 149 L CA -0.948 53.743 54.840 -0.247 0.000 0.817 149 L CB 4.218 46.083 42.059 -0.323 0.000 1.338 149 L HN 0.724 8.935 8.230 -0.031 0.000 0.414 150 S N -0.598 114.826 115.700 -0.460 0.000 2.541 150 S HA 0.731 nan 4.470 nan 0.000 0.280 150 S C -1.118 173.178 174.600 -0.508 0.000 1.112 150 S CA -1.017 56.941 58.200 -0.403 0.000 0.925 150 S CB 2.328 65.440 63.200 -0.146 0.000 1.067 150 S HN -0.041 8.017 8.310 -0.419 0.000 0.479 151 F N 1.932 121.896 119.950 0.025 0.000 2.483 151 F HA 0.281 nan 4.527 nan 0.000 0.329 151 F C -0.862 174.938 175.800 0.000 0.000 1.064 151 F CA -0.731 57.280 58.000 0.018 0.000 0.986 151 F CB 2.015 41.035 39.000 0.034 0.000 1.218 151 F HN 0.659 8.940 8.300 -0.031 0.000 0.484 152 N N 0.330 119.141 118.700 0.186 0.000 2.476 152 N HA 0.311 nan 4.740 nan 0.000 0.276 152 N C -1.411 174.134 175.510 0.059 0.000 1.204 152 N CA -2.849 50.252 53.050 0.084 0.000 0.974 152 N CB -0.400 38.115 38.487 0.048 0.000 1.204 152 N HN -0.316 8.201 8.380 0.229 0.000 0.543 153 P HA -0.128 nan 4.420 nan 0.000 0.218 153 P C 1.225 178.494 177.300 -0.052 0.000 1.148 153 P CA 2.912 65.988 63.100 -0.040 0.000 0.822 153 P CB -0.027 31.645 31.700 -0.047 0.000 0.784 154 T N -0.542 113.996 114.554 -0.027 0.000 2.708 154 T HA -0.205 nan 4.350 nan 0.000 0.266 154 T C 2.706 177.379 174.700 -0.044 0.000 1.037 154 T CA 4.071 66.152 62.100 -0.032 0.000 1.146 154 T CB -0.357 68.501 68.868 -0.016 0.000 0.865 154 T HN -0.218 8.044 8.240 -0.010 -0.028 0.435 155 Q N 1.132 120.916 119.800 -0.026 0.000 2.172 155 Q HA -0.200 nan 4.340 nan 0.000 0.200 155 Q C 2.730 178.642 176.000 -0.145 0.000 0.964 155 Q CA 2.830 58.588 55.803 -0.075 0.000 0.855 155 Q CB -0.116 28.631 28.738 0.016 0.000 0.918 155 Q HN 0.095 8.753 8.270 0.013 -0.380 0.444 156 L N -2.367 118.806 121.223 -0.084 0.000 2.127 156 L HA -0.337 nan 4.340 nan 0.000 0.211 156 L C 0.919 177.735 176.870 -0.090 0.000 1.089 156 L CA 2.608 57.393 54.840 -0.091 0.000 0.757 156 L CB -0.125 41.863 42.059 -0.118 0.000 0.899 156 L HN -0.043 8.090 8.230 -0.032 0.077 0.434 157 E N -6.578 113.559 120.200 -0.104 0.000 2.474 157 E HA 0.018 nan 4.350 nan 0.000 0.195 157 E C -0.092 176.491 176.600 -0.028 0.000 1.039 157 E CA -0.783 55.580 56.400 -0.062 0.000 0.881 157 E CB 0.365 30.013 29.700 -0.087 0.000 0.970 157 E HN -0.709 7.556 8.360 -0.103 0.032 0.486 158 E N 0.437 120.597 120.200 -0.068 0.000 2.191 158 E HA 0.097 nan 4.350 nan 0.000 0.274 158 E C -0.736 175.805 176.600 -0.098 0.000 0.948 158 E CA -1.048 55.310 56.400 -0.070 0.000 0.802 158 E CB 1.337 30.983 29.700 -0.090 0.000 1.137 158 E HN -0.752 7.486 8.360 -0.103 0.060 0.397 159 Q N 0.926 120.700 119.800 -0.042 0.000 2.269 159 Q HA -0.259 nan 4.340 nan 0.000 0.300 159 Q C 0.444 176.392 176.000 -0.087 0.000 1.070 159 Q CA 0.737 56.524 55.803 -0.026 0.000 0.957 159 Q CB -0.584 28.181 28.738 0.045 0.000 1.131 159 Q HN 0.379 8.641 8.270 -0.014 0.000 0.377 160 c N 0.000 118.478 118.600 -0.203 0.000 2.653 160 c HA 0.000 nan 4.570 nan 0.000 0.325 160 c CA 0.000 56.066 56.329 -0.439 0.000 1.963 160 c CB 0.000 42.594 42.510 0.140 0.000 2.134 160 c HN 0.000 8.607 8.230 -0.155 -0.471 0.568