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 3if1_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGGG LVQPGGSMKI FcAASGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IANNHETYYA ESVKGRFTIT RDDSKSRMSL QLRAEDTGIY YcSGGKVRNA DATA SEQUENCE XYWGQGTTVT VSSKTTKAPS VYPLAPVXXX XXXXSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 V N 3.777 123.641 119.914 -0.082 0.000 2.521 2 V HA 0.170 4.285 4.120 -0.008 0.000 0.286 2 V C 0.024 176.076 176.094 -0.070 0.000 1.034 2 V CA 0.440 62.640 62.300 -0.166 0.000 1.045 2 V CB 1.268 32.568 31.823 -0.872 0.000 0.974 2 V HN 0.636 nan 8.190 nan 0.000 0.480 3 Q N 4.058 123.883 119.800 0.041 0.000 2.347 3 Q HA 0.665 5.001 4.340 -0.008 0.000 0.271 3 Q C -1.687 174.387 176.000 0.123 0.000 1.064 3 Q CA -0.721 55.121 55.803 0.065 0.000 0.800 3 Q CB 2.378 31.140 28.738 0.041 0.000 1.304 3 Q HN 0.482 nan 8.270 nan 0.000 0.438 4 L N 2.612 123.909 121.223 0.123 0.000 2.406 4 L HA 0.430 4.765 4.340 -0.008 0.000 0.272 4 L C -1.214 175.725 176.870 0.115 0.000 0.980 4 L CA -0.303 54.618 54.840 0.134 0.000 0.831 4 L CB 1.873 44.017 42.059 0.141 0.000 1.253 4 L HN 0.546 nan 8.230 nan 0.000 0.406 5 Q N 2.187 122.047 119.800 0.099 0.000 2.327 5 Q HA 0.606 4.941 4.340 -0.008 0.000 0.270 5 Q C -1.121 174.960 176.000 0.136 0.000 1.022 5 Q CA -0.472 55.394 55.803 0.105 0.000 0.773 5 Q CB 1.574 30.355 28.738 0.072 0.000 1.251 5 Q HN 0.519 nan 8.270 nan 0.000 0.457 6 Q N 1.035 120.940 119.800 0.175 0.000 2.312 6 Q HA 0.779 5.114 4.340 -0.008 0.000 0.236 6 Q C -0.742 175.385 176.000 0.213 0.000 0.965 6 Q CA -0.216 55.742 55.803 0.258 0.000 0.894 6 Q CB 1.747 30.683 28.738 0.330 0.000 1.225 6 Q HN 0.749 nan 8.270 nan 0.000 0.478 7 S N -1.520 114.333 115.700 0.256 0.000 2.615 7 S HA 0.714 5.179 4.470 -0.008 0.000 0.268 7 S C 0.202 174.942 174.600 0.234 0.000 1.146 7 S CA -0.396 57.913 58.200 0.183 0.000 0.818 7 S CB 1.208 64.478 63.200 0.118 0.000 1.111 7 S HN 1.256 nan 8.310 nan 0.000 0.465 8 G N -0.441 108.447 108.800 0.147 0.000 2.176 8 G HA2 0.063 4.018 3.960 -0.008 0.000 0.232 8 G HA3 0.063 4.018 3.960 -0.008 0.000 0.232 8 G C 0.765 175.670 174.900 0.008 0.000 0.986 8 G CA 0.262 45.453 45.100 0.152 0.000 0.643 8 G HN 1.587 nan 8.290 nan 0.000 0.522 9 G N -0.699 108.083 108.800 -0.030 0.000 2.570 9 G HA2 0.781 4.736 3.960 -0.008 0.000 0.276 9 G HA3 0.781 4.736 3.960 -0.008 0.000 0.276 9 G C 0.815 175.667 174.900 -0.080 0.000 1.346 9 G CA 1.129 46.170 45.100 -0.100 0.000 1.034 9 G HN 1.849 nan 8.290 nan 0.000 0.512 10 G N -1.969 106.776 108.800 -0.091 0.000 2.347 10 G HA2 0.402 4.357 3.960 -0.008 0.000 0.224 10 G HA3 0.402 4.357 3.960 -0.008 0.000 0.224 10 G C -1.635 173.223 174.900 -0.070 0.000 1.318 10 G CA -0.144 44.910 45.100 -0.077 0.000 1.016 10 G HN 1.316 nan 8.290 nan 0.000 0.469 11 L N 1.163 122.355 121.223 -0.052 0.000 2.275 11 L HA 0.807 5.142 4.340 -0.008 0.000 0.288 11 L C 0.250 177.121 176.870 0.002 0.000 1.046 11 L CA -0.750 54.082 54.840 -0.014 0.000 0.805 11 L CB 1.268 43.334 42.059 0.012 0.000 1.193 11 L HN 1.336 nan 8.230 nan 0.000 0.426 12 V N 1.848 121.771 119.914 0.015 0.000 3.007 12 V HA 0.596 4.711 4.120 -0.008 0.000 0.311 12 V C -0.527 175.589 176.094 0.036 0.000 1.120 12 V CA -1.012 61.293 62.300 0.010 0.000 0.980 12 V CB 1.541 33.346 31.823 -0.030 0.000 1.033 12 V HN 0.788 nan 8.190 nan 0.000 0.429 13 Q N 1.840 121.658 119.800 0.030 0.000 2.299 13 Q HA 0.409 4.744 4.340 -0.008 0.000 0.246 13 Q C -2.499 173.516 176.000 0.025 0.000 0.935 13 Q CA -1.651 54.173 55.803 0.035 0.000 0.887 13 Q CB 0.774 29.527 28.738 0.026 0.000 1.223 13 Q HN 0.539 nan 8.270 nan 0.000 0.439 14 P HA -0.099 nan 4.420 nan 0.000 0.265 14 P C 0.523 177.833 177.300 0.016 0.000 1.187 14 P CA 1.197 64.312 63.100 0.026 0.000 0.766 14 P CB 0.334 32.050 31.700 0.026 0.000 0.820 15 G N 1.444 110.253 108.800 0.015 0.000 2.199 15 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.254 15 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.254 15 G C 0.661 175.560 174.900 -0.002 0.000 0.982 15 G CA -0.059 45.045 45.100 0.008 0.000 0.632 15 G HN 0.899 nan 8.290 nan 0.000 0.529 16 G N -0.403 108.393 108.800 -0.006 0.000 2.616 16 G HA2 0.571 4.526 3.960 -0.008 0.000 0.268 16 G HA3 0.571 4.526 3.960 -0.008 0.000 0.268 16 G C 0.057 174.929 174.900 -0.045 0.000 1.213 16 G CA 0.761 45.848 45.100 -0.022 0.000 0.926 16 G HN 0.842 nan 8.290 nan 0.000 0.523 17 S N -0.765 114.895 115.700 -0.066 0.000 2.607 17 S HA 0.748 5.214 4.470 -0.008 0.000 0.303 17 S C -0.383 174.132 174.600 -0.141 0.000 1.086 17 S CA -0.484 57.651 58.200 -0.108 0.000 0.995 17 S CB 1.639 64.782 63.200 -0.096 0.000 1.084 17 S HN 0.701 nan 8.310 nan 0.000 0.507 18 M N 2.172 121.641 119.600 -0.218 0.000 2.414 18 M HA 0.437 4.913 4.480 -0.008 0.000 0.287 18 M C -2.237 173.850 176.300 -0.356 0.000 1.181 18 M CA -0.436 54.715 55.300 -0.248 0.000 0.933 18 M CB 1.774 34.217 32.600 -0.262 0.000 1.732 18 M HN 0.542 nan 8.290 nan 0.000 0.486 19 K N 5.636 125.838 120.400 -0.329 0.000 2.292 19 K HA 0.685 5.000 4.320 -0.008 0.000 0.257 19 K C -1.412 174.816 176.600 -0.619 0.000 0.940 19 K CA -0.635 55.345 56.287 -0.512 0.000 0.811 19 K CB 1.383 33.606 32.500 -0.462 0.000 1.120 19 K HN 0.789 nan 8.250 nan 0.000 0.428 20 I N 0.070 120.159 120.570 -0.802 0.000 2.910 20 I HA 0.644 4.810 4.170 -0.008 0.000 0.310 20 I C -1.182 174.519 176.117 -0.694 0.000 1.043 20 I CA -1.021 59.914 61.300 -0.609 0.000 1.053 20 I CB 1.351 39.039 38.000 -0.520 0.000 1.242 20 I HN 0.350 nan 8.210 nan 0.000 0.452 21 F N 2.336 122.354 119.950 0.113 0.000 2.603 21 F HA 0.654 5.177 4.527 -0.007 0.000 0.317 21 F C -0.409 175.623 175.800 0.387 0.000 1.066 21 F CA -0.868 57.278 58.000 0.243 0.000 0.941 21 F CB 1.849 40.908 39.000 0.099 0.000 1.291 21 F HN 0.624 nan 8.300 nan 0.000 0.472 22 c N 2.216 121.111 118.600 0.492 0.000 2.397 22 c HA 0.907 5.472 4.570 -0.008 0.000 0.325 22 c C -0.667 173.508 174.090 0.142 0.000 1.201 22 c CA -0.287 56.191 56.329 0.248 0.000 1.377 22 c CB -0.408 42.114 42.510 0.020 0.000 2.038 22 c HN 0.978 nan 8.230 nan 0.000 0.457 23 A N 4.454 127.323 122.820 0.082 0.000 2.304 23 A HA 0.921 5.236 4.320 -0.008 0.000 0.323 23 A C -0.116 177.457 177.584 -0.018 0.000 1.195 23 A CA 0.069 52.095 52.037 -0.019 0.000 0.826 23 A CB 1.039 20.022 19.000 -0.029 0.000 1.184 23 A HN 1.809 nan 8.150 nan 0.000 0.496 24 A N 1.532 124.285 122.820 -0.111 0.000 2.386 24 A HA 0.975 5.290 4.320 -0.008 0.000 0.308 24 A C -0.029 177.446 177.584 -0.182 0.000 1.128 24 A CA 0.052 52.060 52.037 -0.048 0.000 0.789 24 A CB 1.307 20.372 19.000 0.109 0.000 1.325 24 A HN 2.339 nan 8.150 nan 0.000 0.437 25 S N -1.433 114.179 115.700 -0.146 0.000 2.567 25 S HA 0.661 5.126 4.470 -0.008 0.000 0.270 25 S C 0.222 174.768 174.600 -0.089 0.000 1.152 25 S CA 0.243 58.335 58.200 -0.181 0.000 0.835 25 S CB 0.908 64.051 63.200 -0.095 0.000 1.115 25 S HN 2.714 nan 8.310 nan 0.000 0.459 26 G N 0.201 108.950 108.800 -0.085 0.000 2.179 26 G HA2 -0.001 3.954 3.960 -0.008 0.000 0.220 26 G HA3 -0.001 3.954 3.960 -0.008 0.000 0.220 26 G C -0.238 174.753 174.900 0.151 0.000 0.990 26 G CA 0.412 45.534 45.100 0.037 0.000 0.646 26 G HN 2.044 nan 8.290 nan 0.000 0.517 27 F N -1.575 118.369 119.950 -0.010 0.000 2.711 27 F HA 0.739 5.262 4.527 -0.007 0.000 0.313 27 F C -0.119 175.726 175.800 0.075 0.000 1.141 27 F CA -0.930 57.082 58.000 0.020 0.000 0.941 27 F CB 0.567 39.566 39.000 -0.002 0.000 1.349 27 F HN -0.013 nan 8.300 nan 0.000 0.464 28 T N 3.072 117.766 114.554 0.234 0.000 2.848 28 T HA 0.073 4.418 4.350 -0.008 0.000 0.283 28 T C 0.676 175.508 174.700 0.220 0.000 0.919 28 T CA 0.108 62.296 62.100 0.146 0.000 1.071 28 T CB -0.468 68.486 68.868 0.143 0.000 0.912 28 T HN 0.587 nan 8.240 nan 0.000 0.570 29 F N 3.481 123.364 119.950 -0.112 0.000 2.126 29 F HA -0.207 4.317 4.527 -0.006 0.000 0.299 29 F C 2.564 178.443 175.800 0.133 0.000 1.096 29 F CA 1.977 59.953 58.000 -0.040 0.000 1.255 29 F CB -0.284 38.605 39.000 -0.184 0.000 0.997 29 F HN 0.593 nan 8.300 nan 0.000 0.479 30 S N -0.932 114.880 115.700 0.186 0.000 2.419 30 S HA -0.177 4.288 4.470 -0.008 0.000 0.233 30 S C 1.499 176.139 174.600 0.067 0.000 1.016 30 S CA 1.364 59.648 58.200 0.140 0.000 0.974 30 S CB -0.591 62.701 63.200 0.154 0.000 0.786 30 S HN 0.407 nan 8.310 nan 0.000 0.492 31 D N 2.176 122.624 120.400 0.080 0.000 2.363 31 D HA 0.329 4.964 4.640 -0.008 0.000 0.220 31 D C 0.557 176.889 176.300 0.054 0.000 0.994 31 D CA 0.623 54.664 54.000 0.068 0.000 0.890 31 D CB 0.017 40.875 40.800 0.097 0.000 0.906 31 D HN 0.594 nan 8.370 nan 0.000 0.530 32 A N 0.506 123.336 122.820 0.017 0.000 2.290 32 A HA 0.261 4.577 4.320 -0.008 0.000 0.310 32 A C -0.564 177.019 177.584 -0.002 0.000 1.202 32 A CA -0.566 51.474 52.037 0.005 0.000 0.837 32 A CB 0.678 19.695 19.000 0.029 0.000 1.139 32 A HN 0.116 nan 8.150 nan 0.000 0.509 33 W N 5.079 126.313 121.300 -0.110 0.000 2.419 33 W HA 0.388 5.039 4.660 -0.014 0.000 0.312 33 W C -1.005 175.434 176.519 -0.132 0.000 1.323 33 W CA -0.766 56.523 57.345 -0.093 0.000 1.293 33 W CB 0.677 30.095 29.460 -0.071 0.000 1.324 33 W HN 0.459 nan 8.180 nan 0.000 0.512 34 M N 5.428 125.179 119.600 0.251 0.000 2.404 34 M HA 0.312 4.788 4.480 -0.008 0.000 0.338 34 M C -0.364 175.994 176.300 0.097 0.000 1.150 34 M CA -0.390 54.939 55.300 0.049 0.000 1.016 34 M CB 1.697 34.267 32.600 -0.048 0.000 1.672 34 M HN 0.291 nan 8.290 nan 0.000 0.448 35 D N 0.699 121.051 120.400 -0.080 0.000 2.547 35 D HA 0.456 5.091 4.640 -0.008 0.000 0.231 35 D C -1.524 174.663 176.300 -0.189 0.000 1.099 35 D CA -0.129 53.870 54.000 -0.002 0.000 0.901 35 D CB 2.078 42.897 40.800 0.031 0.000 1.478 35 D HN 0.498 nan 8.370 nan 0.000 0.471 36 W N 0.889 122.197 121.300 0.013 0.000 2.478 36 W HA 0.510 5.164 4.660 -0.009 0.000 0.318 36 W C -0.529 175.977 176.519 -0.022 0.000 1.062 36 W CA -0.554 56.803 57.345 0.019 0.000 1.210 36 W CB 1.598 31.102 29.460 0.072 0.000 1.325 36 W HN -0.078 nan 8.180 nan 0.000 0.496 37 V N 4.735 124.820 119.914 0.286 0.000 2.638 37 V HA 0.545 4.660 4.120 -0.008 0.000 0.306 37 V C -0.120 176.120 176.094 0.243 0.000 1.052 37 V CA -1.265 61.182 62.300 0.244 0.000 0.885 37 V CB 1.576 33.566 31.823 0.279 0.000 0.999 37 V HN 0.598 nan 8.190 nan 0.000 0.424 38 R N 3.506 124.007 120.500 0.001 0.000 2.828 38 R HA 0.857 5.192 4.340 -0.008 0.000 0.264 38 R C -0.920 175.373 176.300 -0.011 0.000 1.022 38 R CA -0.859 55.082 56.100 -0.265 0.000 1.021 38 R CB 2.220 31.958 30.300 -0.936 0.000 1.163 38 R HN 0.659 nan 8.270 nan 0.000 0.494 39 Q N 1.253 121.037 119.800 -0.026 0.000 2.289 39 Q HA 0.387 4.722 4.340 -0.008 0.000 0.270 39 Q C -1.826 174.201 176.000 0.046 0.000 1.038 39 Q CA -0.586 55.273 55.803 0.093 0.000 0.812 39 Q CB 2.311 31.209 28.738 0.267 0.000 1.300 39 Q HN 0.946 nan 8.270 nan 0.000 0.427 40 S N 1.898 117.631 115.700 0.056 0.000 2.607 40 S HA 0.565 5.030 4.470 -0.008 0.000 0.273 40 S C -2.498 172.140 174.600 0.063 0.000 1.148 40 S CA -1.150 57.086 58.200 0.060 0.000 0.833 40 S CB 1.687 64.920 63.200 0.054 0.000 1.130 40 S HN 0.474 nan 8.310 nan 0.000 0.470 41 P HA -0.087 nan 4.420 nan 0.000 0.215 41 P C -0.231 177.099 177.300 0.050 0.000 1.157 41 P CA 1.536 64.671 63.100 0.060 0.000 0.874 41 P CB -0.197 31.542 31.700 0.064 0.000 0.790 42 E N -0.926 119.303 120.200 0.049 0.000 2.349 42 E HA 0.224 4.569 4.350 -0.008 0.000 0.265 42 E C 0.641 177.266 176.600 0.041 0.000 1.064 42 E CA -0.456 55.969 56.400 0.042 0.000 0.886 42 E CB 0.215 29.939 29.700 0.040 0.000 1.036 42 E HN -0.049 nan 8.360 nan 0.000 0.413 43 K N 0.227 120.649 120.400 0.037 0.000 3.507 43 K HA -0.314 4.001 4.320 -0.008 0.000 0.287 43 K C 1.059 177.686 176.600 0.045 0.000 0.922 43 K CA 1.203 57.513 56.287 0.039 0.000 1.216 43 K CB -1.486 31.035 32.500 0.036 0.000 1.428 43 K HN 0.967 nan 8.250 nan 0.000 0.453 44 G N 0.410 109.239 108.800 0.049 0.000 2.550 44 G HA2 -0.341 3.615 3.960 -0.008 0.000 0.277 44 G HA3 -0.341 3.615 3.960 -0.008 0.000 0.277 44 G C -0.212 174.733 174.900 0.075 0.000 1.190 44 G CA 0.260 45.394 45.100 0.057 0.000 0.971 44 G HN 0.177 nan 8.290 nan 0.000 0.559 45 L N 1.990 123.266 121.223 0.089 0.000 2.281 45 L HA 0.479 4.814 4.340 -0.008 0.000 0.285 45 L C 0.237 177.185 176.870 0.131 0.000 1.074 45 L CA -0.144 54.776 54.840 0.132 0.000 0.817 45 L CB 0.869 43.016 42.059 0.146 0.000 1.168 45 L HN 0.608 nan 8.230 nan 0.000 0.434 46 E N 2.859 123.135 120.200 0.126 0.000 2.210 46 E HA 0.154 4.499 4.350 -0.008 0.000 0.266 46 E C -1.322 175.392 176.600 0.190 0.000 0.883 46 E CA -0.884 55.600 56.400 0.141 0.000 0.761 46 E CB 1.669 31.414 29.700 0.076 0.000 1.156 46 E HN 0.416 nan 8.360 nan 0.000 0.412 47 W N 4.035 125.376 121.300 0.068 0.000 2.264 47 W HA 0.118 4.778 4.660 0.001 0.000 0.331 47 W C -0.281 176.293 176.519 0.093 0.000 1.364 47 W CA 0.140 57.529 57.345 0.074 0.000 1.253 47 W CB 0.662 30.145 29.460 0.040 0.000 1.215 47 W HN 0.383 nan 8.180 nan 0.000 0.561 48 V N 4.899 124.423 119.914 -0.649 0.000 2.743 48 V HA 0.469 4.584 4.120 -0.008 0.000 0.237 48 V C 0.791 176.294 176.094 -0.985 0.000 1.113 48 V CA 1.001 62.962 62.300 -0.565 0.000 1.141 48 V CB -0.486 31.300 31.823 -0.061 0.000 0.873 48 V HN 0.758 nan 8.190 nan 0.000 0.486 49 A N 0.234 122.466 122.820 -0.981 0.000 2.601 49 A HA 0.728 5.043 4.320 -0.008 0.000 0.291 49 A C -1.361 176.224 177.584 0.002 0.000 1.075 49 A CA -0.410 51.281 52.037 -0.576 0.000 0.671 49 A CB 1.483 20.384 19.000 -0.166 0.000 1.277 49 A HN 0.373 nan 8.150 nan 0.000 0.417 50 E N 0.469 120.822 120.200 0.254 0.000 2.408 50 E HA 0.838 5.183 4.350 -0.008 0.000 0.275 50 E C -1.399 175.366 176.600 0.275 0.000 0.935 50 E CA -0.684 55.987 56.400 0.451 0.000 0.775 50 E CB 2.136 32.296 29.700 0.767 0.000 1.277 50 E HN 0.919 nan 8.360 nan 0.000 0.455 51 I N 0.534 121.264 120.570 0.267 0.000 3.191 51 I HA 0.511 4.676 4.170 -0.008 0.000 0.313 51 I C 0.692 176.857 176.117 0.079 0.000 1.193 51 I CA -0.037 61.342 61.300 0.132 0.000 0.968 51 I CB 1.982 40.021 38.000 0.064 0.000 1.262 51 I HN 0.915 nan 8.210 nan 0.000 0.456 52 A N 3.141 125.912 122.820 -0.083 0.000 4.110 52 A HA -0.332 3.983 4.320 -0.008 0.000 0.235 52 A C 1.047 178.573 177.584 -0.096 0.000 0.729 52 A CA 2.682 54.672 52.037 -0.079 0.000 1.089 52 A CB -1.857 17.106 19.000 -0.061 0.000 1.235 52 A HN 0.839 nan 8.150 nan 0.000 0.592 53 N N 0.077 118.705 118.700 -0.119 0.000 2.279 53 N HA 0.070 4.805 4.740 -0.008 0.000 0.226 53 N C -0.106 175.347 175.510 -0.095 0.000 1.126 53 N CA 0.405 53.383 53.050 -0.121 0.000 0.846 53 N CB 0.014 38.385 38.487 -0.194 0.000 1.050 53 N HN 0.614 nan 8.380 nan 0.000 0.502 54 N N 1.253 119.879 118.700 -0.123 0.000 2.708 54 N HA -0.213 4.523 4.740 -0.008 0.000 0.249 54 N C -0.800 174.675 175.510 -0.058 0.000 1.097 54 N CA 0.801 53.764 53.050 -0.146 0.000 0.710 54 N CB -1.660 36.774 38.487 -0.087 0.000 1.032 54 N HN 0.637 nan 8.380 nan 0.000 0.551 55 H N -1.709 117.329 119.070 -0.052 0.000 2.820 55 H HA -0.169 4.382 4.556 -0.009 0.000 0.295 55 H C -0.009 175.293 175.328 -0.042 0.000 1.187 55 H CA 0.729 56.755 56.048 -0.036 0.000 1.144 55 H CB -1.187 28.578 29.762 0.006 0.000 1.354 55 H HN 0.477 nan 8.280 nan 0.000 0.395 56 E N 1.715 121.938 120.200 0.038 0.000 2.442 56 E HA 0.091 4.436 4.350 -0.008 0.000 0.262 56 E C 0.806 177.370 176.600 -0.060 0.000 1.004 56 E CA 0.930 57.307 56.400 -0.038 0.000 0.928 56 E CB 0.702 30.382 29.700 -0.034 0.000 0.937 56 E HN 0.371 nan 8.360 nan 0.000 0.446 57 T N 0.275 114.700 114.554 -0.215 0.000 2.863 57 T HA 0.578 4.924 4.350 -0.008 0.000 0.285 57 T C -1.014 173.398 174.700 -0.479 0.000 1.009 57 T CA -0.754 61.221 62.100 -0.209 0.000 0.989 57 T CB 0.652 69.443 68.868 -0.128 0.000 1.004 57 T HN 0.323 nan 8.240 nan 0.000 0.455 58 Y N 0.186 120.432 120.300 -0.090 0.000 2.553 58 Y HA 0.655 5.204 4.550 -0.002 0.000 0.347 58 Y C -1.030 174.764 175.900 -0.175 0.000 1.019 58 Y CA -1.223 56.919 58.100 0.070 0.000 1.032 58 Y CB 2.139 40.801 38.460 0.337 0.000 1.284 58 Y HN 0.717 nan 8.280 nan 0.000 0.466 59 Y N 0.194 120.732 120.300 0.397 0.000 2.512 59 Y HA 0.708 5.253 4.550 -0.008 0.000 0.348 59 Y C 0.111 176.013 175.900 0.003 0.000 0.990 59 Y CA -1.588 56.523 58.100 0.018 0.000 1.033 59 Y CB 1.647 40.110 38.460 0.005 0.000 1.259 59 Y HN 0.719 nan 8.280 nan 0.000 0.461 60 A N 1.159 123.832 122.820 -0.246 0.000 2.483 60 A HA 0.095 4.411 4.320 -0.008 0.000 0.238 60 A C 1.204 178.832 177.584 0.074 0.000 1.070 60 A CA -0.106 51.941 52.037 0.017 0.000 0.770 60 A CB 0.258 19.179 19.000 -0.133 0.000 1.008 60 A HN 0.984 nan 8.150 nan 0.000 0.497 61 E N 0.843 121.115 120.200 0.121 0.000 2.204 61 E HA -0.151 4.194 4.350 -0.008 0.000 0.195 61 E C 2.030 178.624 176.600 -0.010 0.000 0.990 61 E CA 1.817 58.260 56.400 0.072 0.000 0.821 61 E CB -0.049 29.701 29.700 0.083 0.000 0.750 61 E HN 0.821 nan 8.360 nan 0.000 0.477 62 S N -1.026 114.646 115.700 -0.047 0.000 2.522 62 S HA -0.066 4.399 4.470 -0.008 0.000 0.227 62 S C 1.681 176.151 174.600 -0.216 0.000 0.986 62 S CA 0.650 58.791 58.200 -0.098 0.000 0.929 62 S CB 0.349 63.503 63.200 -0.077 0.000 0.769 62 S HN 0.230 nan 8.310 nan 0.000 0.529 63 V N -2.786 116.941 119.914 -0.311 0.000 3.477 63 V HA 0.450 4.565 4.120 -0.008 0.000 0.297 63 V C 0.324 176.188 176.094 -0.384 0.000 1.433 63 V CA -0.638 61.303 62.300 -0.599 0.000 1.052 63 V CB -0.714 30.393 31.823 -1.193 0.000 0.895 63 V HN 0.195 nan 8.190 nan 0.000 0.438 64 K N 1.607 121.885 120.400 -0.204 0.000 2.466 64 K HA 0.383 4.698 4.320 -0.008 0.000 0.278 64 K C 1.375 177.864 176.600 -0.185 0.000 1.048 64 K CA 1.360 57.544 56.287 -0.171 0.000 1.088 64 K CB 0.043 32.522 32.500 -0.035 0.000 0.884 64 K HN 0.780 nan 8.250 nan 0.000 0.478 65 G N 3.641 112.285 108.800 -0.259 0.000 2.258 65 G HA2 -0.298 3.658 3.960 -0.008 0.000 0.233 65 G HA3 -0.298 3.658 3.960 -0.008 0.000 0.233 65 G C 0.922 175.754 174.900 -0.113 0.000 1.006 65 G CA 0.258 45.259 45.100 -0.166 0.000 0.620 65 G HN 0.672 nan 8.290 nan 0.000 0.511 66 R N -1.064 119.389 120.500 -0.078 0.000 2.225 66 R HA 0.377 4.713 4.340 -0.008 0.000 0.194 66 R C 0.147 176.623 176.300 0.294 0.000 0.957 66 R CA 0.321 56.473 56.100 0.086 0.000 1.042 66 R CB 0.263 30.634 30.300 0.119 0.000 1.004 66 R HN 0.273 nan 8.270 nan 0.000 0.509 67 F N 0.435 120.242 119.950 -0.237 0.000 2.458 67 F HA 0.392 4.915 4.527 -0.007 0.000 0.330 67 F C 0.176 175.830 175.800 -0.245 0.000 1.082 67 F CA -1.063 56.821 58.000 -0.193 0.000 0.995 67 F CB 2.037 40.988 39.000 -0.083 0.000 1.170 67 F HN -0.325 nan 8.300 nan 0.000 0.478 68 T N 4.176 118.768 114.554 0.065 0.000 2.881 68 T HA 0.486 4.832 4.350 -0.008 0.000 0.291 68 T C -0.684 174.138 174.700 0.203 0.000 0.990 68 T CA -0.384 61.803 62.100 0.146 0.000 0.976 68 T CB 1.438 70.322 68.868 0.027 0.000 0.970 68 T HN 0.484 nan 8.240 nan 0.000 0.438 69 I N 2.569 123.357 120.570 0.364 0.000 2.392 69 I HA 0.647 4.813 4.170 -0.008 0.000 0.295 69 I C -0.446 175.763 176.117 0.154 0.000 0.985 69 I CA 0.067 61.494 61.300 0.212 0.000 1.221 69 I CB 1.252 39.359 38.000 0.179 0.000 1.366 69 I HN 0.516 nan 8.210 nan 0.000 0.467 70 T N 6.523 121.158 114.554 0.135 0.000 2.894 70 T HA 0.563 4.908 4.350 -0.008 0.000 0.309 70 T C -1.321 173.442 174.700 0.104 0.000 1.208 70 T CA -0.727 61.431 62.100 0.096 0.000 1.016 70 T CB 1.705 70.618 68.868 0.074 0.000 1.192 70 T HN 0.761 nan 8.240 nan 0.000 0.491 71 R N 1.139 121.665 120.500 0.043 0.000 2.774 71 R HA 0.766 5.102 4.340 -0.008 0.000 0.272 71 R C -2.088 174.243 176.300 0.051 0.000 1.000 71 R CA -0.931 55.209 56.100 0.067 0.000 0.906 71 R CB 1.849 32.167 30.300 0.031 0.000 1.227 71 R HN 0.482 nan 8.270 nan 0.000 0.468 72 D N 0.723 121.175 120.400 0.086 0.000 2.402 72 D HA 0.157 4.792 4.640 -0.008 0.000 0.252 72 D C -0.503 175.832 176.300 0.058 0.000 1.294 72 D CA -0.353 53.688 54.000 0.068 0.000 0.948 72 D CB 1.669 42.483 40.800 0.022 0.000 1.202 72 D HN 0.515 nan 8.370 nan 0.000 0.561 73 D N 1.013 121.531 120.400 0.197 0.000 2.144 73 D HA -0.155 4.481 4.640 -0.008 0.000 0.200 73 D C 2.006 178.353 176.300 0.079 0.000 0.978 73 D CA 1.121 55.293 54.000 0.287 0.000 0.833 73 D CB 0.099 41.110 40.800 0.352 0.000 0.961 73 D HN 0.495 nan 8.370 nan 0.000 0.470 74 S N 0.063 115.790 115.700 0.044 0.000 2.442 74 S HA -0.089 4.376 4.470 -0.008 0.000 0.236 74 S C 1.462 176.021 174.600 -0.069 0.000 1.007 74 S CA 0.740 58.938 58.200 -0.003 0.000 0.965 74 S CB 0.003 63.208 63.200 0.008 0.000 0.773 74 S HN 0.040 nan 8.310 nan 0.000 0.504 75 K N 0.934 121.263 120.400 -0.118 0.000 2.373 75 K HA 0.331 4.647 4.320 -0.008 0.000 0.202 75 K C 0.198 176.597 176.600 -0.335 0.000 1.025 75 K CA 0.127 56.310 56.287 -0.173 0.000 1.115 75 K CB 0.285 32.709 32.500 -0.126 0.000 0.858 75 K HN 0.314 nan 8.250 nan 0.000 0.525 76 S N 1.682 117.069 115.700 -0.523 0.000 3.477 76 S HA -0.196 4.269 4.470 -0.008 0.000 0.371 76 S C -0.088 173.785 174.600 -1.212 0.000 0.965 76 S CA 0.829 58.358 58.200 -1.119 0.000 1.239 76 S CB -0.947 61.867 63.200 -0.643 0.000 0.918 76 S HN 0.385 nan 8.310 nan 0.000 0.498 77 R N 0.218 120.094 120.500 -1.040 0.000 2.698 77 R HA 0.719 5.054 4.340 -0.008 0.000 0.275 77 R C -0.483 175.767 176.300 -0.084 0.000 1.001 77 R CA -0.770 55.089 56.100 -0.403 0.000 0.896 77 R CB 1.486 31.690 30.300 -0.160 0.000 1.218 77 R HN 0.501 nan 8.270 nan 0.000 0.462 78 M N 0.103 119.798 119.600 0.159 0.000 2.618 78 M HA 0.628 5.103 4.480 -0.008 0.000 0.281 78 M C -1.346 175.162 176.300 0.346 0.000 1.267 78 M CA -0.591 54.877 55.300 0.280 0.000 0.845 78 M CB 2.494 35.304 32.600 0.351 0.000 1.732 78 M HN 0.552 nan 8.290 nan 0.000 0.461 79 S N 1.278 117.162 115.700 0.305 0.000 2.579 79 S HA 0.845 5.310 4.470 -0.008 0.000 0.272 79 S C -1.799 172.808 174.600 0.011 0.000 1.141 79 S CA -0.844 57.429 58.200 0.121 0.000 0.843 79 S CB 2.149 65.285 63.200 -0.106 0.000 1.122 79 S HN 1.061 nan 8.310 nan 0.000 0.468 80 L N 1.592 122.577 121.223 -0.398 0.000 2.372 80 L HA 0.594 4.929 4.340 -0.008 0.000 0.274 80 L C -0.589 175.918 176.870 -0.606 0.000 0.988 80 L CA -0.119 54.389 54.840 -0.553 0.000 0.833 80 L CB 1.782 43.174 42.059 -1.113 0.000 1.236 80 L HN 0.949 nan 8.230 nan 0.000 0.410 81 Q N 3.832 123.379 119.800 -0.421 0.000 2.230 81 Q HA 0.859 5.194 4.340 -0.008 0.000 0.253 81 Q C -1.655 174.032 176.000 -0.521 0.000 0.919 81 Q CA -0.292 55.263 55.803 -0.412 0.000 0.908 81 Q CB 1.310 29.904 28.738 -0.238 0.000 1.245 81 Q HN 0.730 nan 8.270 nan 0.000 0.437 82 L N 2.203 123.457 121.223 0.052 0.000 2.700 82 L HA 0.490 4.825 4.340 -0.008 0.000 0.255 82 L C -1.186 175.722 176.870 0.064 0.000 0.933 82 L CA -0.686 54.203 54.840 0.081 0.000 0.920 82 L CB 2.137 44.216 42.059 0.034 0.000 1.472 82 L HN 0.616 nan 8.230 nan 0.000 0.426 83 R N 0.636 121.183 120.500 0.079 0.000 2.873 83 R HA 0.699 5.034 4.340 -0.008 0.000 0.264 83 R C 0.756 177.098 176.300 0.069 0.000 1.026 83 R CA -0.309 55.826 56.100 0.058 0.000 1.002 83 R CB 1.510 31.837 30.300 0.044 0.000 1.174 83 R HN 0.737 nan 8.270 nan 0.000 0.488 84 A N 1.467 124.323 122.820 0.059 0.000 1.958 84 A HA -0.225 4.090 4.320 -0.008 0.000 0.221 84 A C 1.601 179.231 177.584 0.077 0.000 1.178 84 A CA 1.988 54.066 52.037 0.068 0.000 0.642 84 A CB -0.544 18.489 19.000 0.054 0.000 0.816 84 A HN 0.844 nan 8.150 nan 0.000 0.453 85 E N -0.395 119.844 120.200 0.066 0.000 2.502 85 E HA -0.081 4.264 4.350 -0.008 0.000 0.194 85 E C -0.045 176.608 176.600 0.089 0.000 1.062 85 E CA 0.696 57.135 56.400 0.066 0.000 0.867 85 E CB -0.307 29.418 29.700 0.042 0.000 0.888 85 E HN 0.517 nan 8.360 nan 0.000 0.510 86 D N 1.547 122.021 120.400 0.124 0.000 2.355 86 D HA 0.004 4.639 4.640 -0.008 0.000 0.218 86 D C -0.029 176.433 176.300 0.270 0.000 1.004 86 D CA 0.410 54.539 54.000 0.215 0.000 0.880 86 D CB 0.136 41.090 40.800 0.256 0.000 0.911 86 D HN 0.065 nan 8.370 nan 0.000 0.528 87 T N 0.634 115.298 114.554 0.183 0.000 2.916 87 T HA 0.472 4.818 4.350 -0.008 0.000 0.303 87 T C 0.646 175.455 174.700 0.182 0.000 1.025 87 T CA 0.212 62.421 62.100 0.181 0.000 1.142 87 T CB 1.384 70.332 68.868 0.133 0.000 0.947 87 T HN 0.248 nan 8.240 nan 0.000 0.544 88 G N 1.805 110.735 108.800 0.216 0.000 2.327 88 G HA2 0.337 4.292 3.960 -0.008 0.000 0.291 88 G HA3 0.337 4.292 3.960 -0.008 0.000 0.291 88 G C -1.611 173.376 174.900 0.146 0.000 1.290 88 G CA -1.094 44.080 45.100 0.123 0.000 0.857 88 G HN 0.702 nan 8.290 nan 0.000 0.520 89 I N 0.828 121.399 120.570 0.001 0.000 2.325 89 I HA 0.343 4.509 4.170 -0.008 0.000 0.291 89 I C -0.847 175.120 176.117 -0.250 0.000 1.019 89 I CA -0.514 60.725 61.300 -0.102 0.000 1.302 89 I CB 0.965 38.830 38.000 -0.225 0.000 1.401 89 I HN 0.322 nan 8.210 nan 0.000 0.485 90 Y N 6.179 126.351 120.300 -0.213 0.000 2.353 90 Y HA 0.388 4.934 4.550 -0.007 0.000 0.340 90 Y C -0.442 175.477 175.900 0.032 0.000 0.972 90 Y CA -0.500 57.589 58.100 -0.018 0.000 1.157 90 Y CB 0.674 39.169 38.460 0.058 0.000 1.157 90 Y HN 0.327 nan 8.280 nan 0.000 0.495 91 Y N 1.583 122.154 120.300 0.452 0.000 2.361 91 Y HA 0.403 4.948 4.550 -0.008 0.000 0.332 91 Y C 0.317 176.242 175.900 0.042 0.000 1.101 91 Y CA -1.136 57.148 58.100 0.307 0.000 1.137 91 Y CB 1.090 39.767 38.460 0.362 0.000 1.207 91 Y HN 0.600 nan 8.280 nan 0.000 0.463 92 c N 2.740 121.286 118.600 -0.089 0.000 2.452 92 c HA 0.783 5.348 4.570 -0.008 0.000 0.379 92 c C 0.135 173.997 174.090 -0.380 0.000 1.275 92 c CA 0.012 55.977 56.329 -0.607 0.000 2.056 92 c CB -0.379 41.800 42.510 -0.552 0.000 2.506 92 c HN 0.825 nan 8.230 nan 0.000 0.560 93 S N 2.797 118.189 115.700 -0.514 0.000 2.533 93 S HA 0.888 5.354 4.470 -0.008 0.000 0.271 93 S C -0.491 173.871 174.600 -0.397 0.000 1.143 93 S CA 0.376 58.209 58.200 -0.612 0.000 0.891 93 S CB 1.362 63.831 63.200 -1.218 0.000 1.105 93 S HN 1.761 nan 8.310 nan 0.000 0.468 94 G N 0.901 109.524 108.800 -0.295 0.000 2.342 94 G HA2 0.712 4.667 3.960 -0.008 0.000 0.297 94 G HA3 0.712 4.667 3.960 -0.008 0.000 0.297 94 G C -0.294 174.510 174.900 -0.160 0.000 1.313 94 G CA 0.143 45.130 45.100 -0.189 0.000 0.830 94 G HN 1.790 nan 8.290 nan 0.000 0.506 95 G N -1.409 107.298 108.800 -0.155 0.000 2.350 95 G HA2 0.373 4.328 3.960 -0.008 0.000 0.304 95 G HA3 0.373 4.328 3.960 -0.008 0.000 0.304 95 G C 0.322 175.198 174.900 -0.040 0.000 1.421 95 G CA 0.251 45.254 45.100 -0.162 0.000 0.934 95 G HN 0.711 nan 8.290 nan 0.000 0.632 96 K N -1.123 119.275 120.400 -0.004 0.000 2.074 96 K HA -0.030 4.285 4.320 -0.008 0.000 0.209 96 K C 1.193 177.820 176.600 0.045 0.000 1.048 96 K CA 1.506 57.824 56.287 0.051 0.000 0.926 96 K CB -0.177 32.356 32.500 0.056 0.000 0.713 96 K HN 0.273 nan 8.250 nan 0.000 0.444 97 V N 2.088 121.988 119.914 -0.023 0.000 2.432 97 V HA 0.114 4.229 4.120 -0.008 0.000 0.275 97 V C 0.090 176.112 176.094 -0.120 0.000 1.043 97 V CA -0.707 61.554 62.300 -0.064 0.000 0.925 97 V CB 1.203 32.962 31.823 -0.107 0.000 0.985 97 V HN 0.209 nan 8.190 nan 0.000 0.466 98 R N 5.464 125.870 120.500 -0.157 0.000 2.538 98 R HA 0.043 4.379 4.340 -0.008 0.000 0.282 98 R C 0.878 177.017 176.300 -0.268 0.000 1.009 98 R CA 0.719 56.635 56.100 -0.306 0.000 1.063 98 R CB -0.247 29.682 30.300 -0.618 0.000 0.945 98 R HN 0.822 nan 8.270 nan 0.000 0.414 99 N N 0.698 119.226 118.700 -0.287 0.000 2.741 99 N HA -0.237 4.499 4.740 -0.008 0.000 0.251 99 N C -0.491 174.965 175.510 -0.089 0.000 1.112 99 N CA 1.136 54.039 53.050 -0.245 0.000 0.750 99 N CB -1.567 36.871 38.487 -0.082 0.000 1.119 99 N HN 0.716 nan 8.380 nan 0.000 0.561 103 W N 1.044 122.394 121.300 0.084 0.000 2.883 103 W HA 0.725 5.379 4.660 -0.010 0.000 0.335 103 W C 0.341 176.907 176.519 0.078 0.000 1.083 103 W CA -1.132 56.231 57.345 0.029 0.000 1.233 103 W CB 1.913 31.318 29.460 -0.091 0.000 1.412 103 W HN 0.763 nan 8.180 nan 0.000 0.490 104 G N 0.842 109.826 108.800 0.306 0.000 2.588 104 G HA2 0.229 4.184 3.960 -0.008 0.000 0.278 104 G HA3 0.229 4.184 3.960 -0.008 0.000 0.278 104 G C 0.688 175.800 174.900 0.354 0.000 1.307 104 G CA -0.330 44.933 45.100 0.272 0.000 1.016 104 G HN 0.617 nan 8.290 nan 0.000 0.503 105 Q N -0.957 119.013 119.800 0.284 0.000 2.369 105 Q HA 0.287 4.622 4.340 -0.008 0.000 0.206 105 Q C 1.003 177.225 176.000 0.370 0.000 0.963 105 Q CA 0.762 56.736 55.803 0.284 0.000 0.894 105 Q CB -0.198 28.646 28.738 0.176 0.000 0.965 105 Q HN 1.525 nan 8.270 nan 0.000 0.475 106 G N 0.128 109.142 108.800 0.356 0.000 2.712 106 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.686 106 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.686 106 G C -0.918 174.048 174.900 0.111 0.000 1.321 106 G CA -0.166 45.027 45.100 0.155 0.000 0.813 106 G HN 0.296 nan 8.290 nan 0.000 0.599 107 T N 0.109 114.723 114.554 0.100 0.000 2.893 107 T HA 0.701 5.047 4.350 -0.008 0.000 0.293 107 T C 0.346 175.076 174.700 0.050 0.000 1.027 107 T CA 0.417 62.565 62.100 0.081 0.000 0.988 107 T CB 1.377 70.310 68.868 0.108 0.000 1.043 107 T HN 0.955 nan 8.240 nan 0.000 0.461 108 T N 3.559 118.123 114.554 0.017 0.000 2.794 108 T HA 0.468 4.813 4.350 -0.008 0.000 0.296 108 T C -0.349 174.343 174.700 -0.014 0.000 0.949 108 T CA -0.281 61.830 62.100 0.018 0.000 1.101 108 T CB 0.590 69.452 68.868 -0.009 0.000 0.905 108 T HN 0.422 nan 8.240 nan 0.000 0.516 109 V N 4.117 124.046 119.914 0.024 0.000 2.378 109 V HA 0.563 4.679 4.120 -0.008 0.000 0.288 109 V C 0.344 176.454 176.094 0.027 0.000 1.016 109 V CA -0.691 61.572 62.300 -0.063 0.000 0.840 109 V CB 1.637 33.288 31.823 -0.287 0.000 0.994 109 V HN 0.983 nan 8.190 nan 0.000 0.431 110 T N 4.574 119.127 114.554 -0.002 0.000 2.847 110 T HA 0.542 4.887 4.350 -0.008 0.000 0.291 110 T C -0.952 173.783 174.700 0.057 0.000 0.998 110 T CA -0.476 61.649 62.100 0.042 0.000 0.967 110 T CB 1.329 70.205 68.868 0.012 0.000 0.954 110 T HN 0.667 nan 8.240 nan 0.000 0.441 111 V N 5.257 125.222 119.914 0.084 0.000 2.394 111 V HA 0.782 4.897 4.120 -0.008 0.000 0.282 111 V C 0.497 176.662 176.094 0.118 0.000 1.031 111 V CA 0.584 62.934 62.300 0.082 0.000 0.881 111 V CB 1.233 33.093 31.823 0.062 0.000 0.982 111 V HN 1.131 nan 8.190 nan 0.000 0.451 112 S N 4.207 119.981 115.700 0.123 0.000 3.152 112 S HA 0.360 4.825 4.470 -0.008 0.000 0.173 112 S C 1.156 175.812 174.600 0.093 0.000 0.751 112 S CA 0.634 58.940 58.200 0.176 0.000 0.933 112 S CB 0.475 63.820 63.200 0.241 0.000 0.877 112 S HN 1.932 nan 8.310 nan 0.000 0.766 113 S N 0.437 116.178 115.700 0.069 0.000 1.470 113 S HA -0.153 4.313 4.470 -0.008 0.000 0.246 113 S C -0.278 174.310 174.600 -0.020 0.000 0.739 113 S CA 1.026 59.236 58.200 0.018 0.000 1.221 113 S CB -2.156 61.041 63.200 -0.004 0.000 1.423 113 S HN 0.781 nan 8.310 nan 0.000 0.506 114 K N 1.951 122.303 120.400 -0.080 0.000 2.414 114 K HA 0.323 4.638 4.320 -0.008 0.000 0.272 114 K C 0.225 176.754 176.600 -0.118 0.000 0.993 114 K CA 0.720 56.833 56.287 -0.290 0.000 0.964 114 K CB 0.562 32.519 32.500 -0.905 0.000 0.925 114 K HN 0.322 nan 8.250 nan 0.000 0.487 115 T N 0.921 115.401 114.554 -0.123 0.000 2.817 115 T HA 0.022 4.367 4.350 -0.008 0.000 0.293 115 T C 0.041 174.864 174.700 0.204 0.000 0.964 115 T CA -0.577 61.551 62.100 0.047 0.000 1.085 115 T CB 0.724 69.602 68.868 0.016 0.000 0.921 115 T HN 0.607 nan 8.240 nan 0.000 0.502 116 T N 3.983 118.711 114.554 0.290 0.000 2.902 116 T HA 0.310 4.655 4.350 -0.008 0.000 0.301 116 T C -0.395 174.468 174.700 0.271 0.000 1.012 116 T CA -0.023 62.292 62.100 0.357 0.000 1.151 116 T CB 0.034 69.046 68.868 0.240 0.000 0.946 116 T HN 0.661 nan 8.240 nan 0.000 0.542 117 K N 2.772 123.370 120.400 0.330 0.000 2.513 117 K HA 0.661 4.976 4.320 -0.008 0.000 0.251 117 K C -0.556 176.168 176.600 0.208 0.000 0.939 117 K CA -0.465 55.955 56.287 0.221 0.000 0.793 117 K CB 1.925 34.531 32.500 0.176 0.000 1.241 117 K HN 0.840 nan 8.250 nan 0.000 0.431 118 A N 4.568 127.480 122.820 0.153 0.000 2.425 118 A HA 0.418 4.733 4.320 -0.008 0.000 0.249 118 A C -2.171 175.426 177.584 0.021 0.000 1.084 118 A CA -0.850 51.251 52.037 0.107 0.000 0.781 118 A CB -0.353 18.701 19.000 0.090 0.000 1.019 118 A HN 0.480 nan 8.150 nan 0.000 0.490 119 P HA 0.277 nan 4.420 nan 0.000 0.276 119 P C -0.542 176.694 177.300 -0.107 0.000 1.252 119 P CA -0.349 62.718 63.100 -0.056 0.000 0.802 119 P CB 1.048 32.631 31.700 -0.195 0.000 1.035 120 S N 0.159 115.758 115.700 -0.170 0.000 2.437 120 S HA 0.354 4.820 4.470 -0.008 0.000 0.305 120 S C -0.177 174.050 174.600 -0.621 0.000 1.109 120 S CA -0.594 57.374 58.200 -0.386 0.000 1.099 120 S CB 0.604 63.544 63.200 -0.434 0.000 1.004 120 S HN 0.161 nan 8.310 nan 0.000 0.475 121 V N 5.146 124.748 119.914 -0.520 0.000 2.350 121 V HA 0.375 4.491 4.120 -0.008 0.000 0.276 121 V C -1.272 174.606 176.094 -0.360 0.000 1.028 121 V CA -0.562 61.502 62.300 -0.393 0.000 0.860 121 V CB 0.022 31.716 31.823 -0.215 0.000 0.990 121 V HN 0.743 nan 8.190 nan 0.000 0.453 122 Y N 6.468 126.775 120.300 0.011 0.000 2.335 122 Y HA 0.522 5.067 4.550 -0.008 0.000 0.338 122 Y C -2.118 173.803 175.900 0.036 0.000 0.977 122 Y CA -3.546 54.570 58.100 0.026 0.000 1.114 122 Y CB 1.591 40.072 38.460 0.034 0.000 1.182 122 Y HN 0.426 nan 8.280 nan 0.000 0.463 123 P HA 0.204 nan 4.420 nan 0.000 0.276 123 P C -0.809 176.585 177.300 0.156 0.000 1.230 123 P CA -0.083 63.113 63.100 0.160 0.000 0.776 123 P CB 1.383 33.171 31.700 0.148 0.000 0.888 124 L N 2.656 123.968 121.223 0.148 0.000 2.313 124 L HA 0.494 4.830 4.340 -0.008 0.000 0.273 124 L C 0.708 177.609 176.870 0.052 0.000 1.028 124 L CA -0.749 54.153 54.840 0.104 0.000 0.871 124 L CB 0.993 43.118 42.059 0.109 0.000 1.242 124 L HN 0.360 nan 8.230 nan 0.000 0.434 125 A N 4.501 127.362 122.820 0.067 0.000 2.316 125 A HA 0.767 5.082 4.320 -0.008 0.000 0.284 125 A C -2.195 175.428 177.584 0.065 0.000 1.115 125 A CA -1.202 50.877 52.037 0.069 0.000 0.812 125 A CB 0.048 19.159 19.000 0.185 0.000 1.064 125 A HN 0.433 nan 8.150 nan 0.000 0.489 126 P HA 0.252 nan 4.420 nan 0.000 0.269 126 P C 0.220 177.572 177.300 0.087 0.000 1.215 126 P CA -0.386 62.754 63.100 0.066 0.000 0.780 126 P CB 0.307 32.066 31.700 0.098 0.000 0.898 136 V N 3.228 123.159 119.914 0.028 0.000 2.709 136 V HA 0.759 4.874 4.120 -0.008 0.000 0.308 136 V C -1.503 174.557 176.094 -0.057 0.000 1.062 136 V CA 0.115 62.430 62.300 0.025 0.000 0.901 136 V CB 1.834 33.729 31.823 0.121 0.000 1.003 136 V HN 0.409 nan 8.190 nan 0.000 0.425 137 T N 7.962 122.469 114.554 -0.078 0.000 2.779 137 T HA 0.684 5.029 4.350 -0.008 0.000 0.280 137 T C -0.772 173.807 174.700 -0.202 0.000 0.987 137 T CA -0.226 61.795 62.100 -0.130 0.000 0.966 137 T CB 1.131 69.961 68.868 -0.065 0.000 0.933 137 T HN 0.430 nan 8.240 nan 0.000 0.442 138 L N 2.273 123.306 121.223 -0.317 0.000 2.313 138 L HA 0.915 5.250 4.340 -0.008 0.000 0.268 138 L C 0.696 177.466 176.870 -0.166 0.000 1.010 138 L CA -0.296 54.336 54.840 -0.347 0.000 0.814 138 L CB 1.693 43.383 42.059 -0.616 0.000 1.304 138 L HN 0.822 nan 8.230 nan 0.000 0.441 139 G N -0.990 107.827 108.800 0.029 0.000 2.694 139 G HA2 0.590 4.545 3.960 -0.008 0.000 0.290 139 G HA3 0.590 4.545 3.960 -0.008 0.000 0.290 139 G C -2.039 173.096 174.900 0.392 0.000 1.386 139 G CA -0.432 44.808 45.100 0.233 0.000 0.872 139 G HN 0.661 nan 8.290 nan 0.000 0.475 140 c N 0.897 119.724 118.600 0.377 0.000 2.551 140 c HA 0.724 5.290 4.570 -0.008 0.000 0.332 140 c C -1.154 173.023 174.090 0.144 0.000 1.139 140 c CA -0.711 55.731 56.329 0.189 0.000 1.328 140 c CB 0.330 42.800 42.510 -0.065 0.000 1.903 140 c HN 0.803 nan 8.230 nan 0.000 0.459 141 L N 6.939 128.238 121.223 0.128 0.000 2.305 141 L HA 0.772 5.107 4.340 -0.008 0.000 0.284 141 L C -0.756 176.147 176.870 0.056 0.000 1.013 141 L CA 0.002 54.924 54.840 0.137 0.000 0.819 141 L CB 1.715 43.901 42.059 0.211 0.000 1.227 141 L HN 0.522 nan 8.230 nan 0.000 0.417 142 V N 5.434 125.383 119.914 0.057 0.000 2.313 142 V HA 0.491 4.606 4.120 -0.008 0.000 0.278 142 V C -0.095 176.085 176.094 0.142 0.000 1.017 142 V CA -0.666 61.639 62.300 0.009 0.000 0.823 142 V CB 1.011 32.811 31.823 -0.039 0.000 1.010 142 V HN 0.739 nan 8.190 nan 0.000 0.443 143 K N 3.081 123.525 120.400 0.072 0.000 2.316 143 K HA 0.652 4.967 4.320 -0.008 0.000 0.251 143 K C 0.585 177.262 176.600 0.128 0.000 0.934 143 K CA 0.033 56.401 56.287 0.134 0.000 0.802 143 K CB 1.752 34.353 32.500 0.168 0.000 1.171 143 K HN 0.956 nan 8.250 nan 0.000 0.426 144 G N 3.522 112.382 108.800 0.099 0.000 2.351 144 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.297 144 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.297 144 G C -0.849 174.111 174.900 0.101 0.000 1.054 144 G CA 0.939 46.072 45.100 0.055 0.000 1.123 144 G HN 0.622 nan 8.290 nan 0.000 0.512 145 Y N -1.750 118.575 120.300 0.041 0.000 2.630 145 Y HA 0.901 5.446 4.550 -0.008 0.000 0.337 145 Y C -0.508 175.547 175.900 0.259 0.000 1.051 145 Y CA -3.011 55.074 58.100 -0.025 0.000 1.121 145 Y CB 1.634 39.875 38.460 -0.365 0.000 1.299 145 Y HN 0.601 nan 8.280 nan 0.000 0.498 146 F N 2.289 122.372 119.950 0.222 0.000 2.680 146 F HA 0.521 5.044 4.527 -0.008 0.000 0.315 146 F C -3.019 173.022 175.800 0.402 0.000 1.099 146 F CA -1.661 56.530 58.000 0.318 0.000 1.033 146 F CB 1.932 41.027 39.000 0.158 0.000 1.285 146 F HN 0.455 nan 8.300 nan 0.000 0.457 147 P HA 0.249 nan 4.420 nan 0.000 0.328 147 P C -0.944 176.307 177.300 -0.081 0.000 1.305 147 P CA -0.138 62.498 63.100 -0.774 0.000 0.745 147 P CB 0.937 32.133 31.700 -0.839 0.000 1.462 148 E N 0.019 120.046 120.200 -0.288 0.000 2.374 148 E HA 0.289 4.634 4.350 -0.008 0.000 0.260 148 E C -1.782 174.765 176.600 -0.089 0.000 1.101 148 E CA -1.015 55.272 56.400 -0.188 0.000 0.907 148 E CB -0.003 29.466 29.700 -0.385 0.000 1.014 148 E HN 0.427 nan 8.360 nan 0.000 0.427 149 P HA 0.344 nan 4.420 nan 0.000 0.293 149 P C -0.925 176.374 177.300 -0.001 0.000 1.305 149 P CA -0.610 62.473 63.100 -0.029 0.000 0.874 149 P CB 1.335 33.007 31.700 -0.047 0.000 1.288 150 V N -3.374 116.482 119.914 -0.097 0.000 2.960 150 V HA 0.873 4.989 4.120 -0.008 0.000 0.315 150 V C -0.368 175.649 176.094 -0.127 0.000 1.087 150 V CA -0.725 61.470 62.300 -0.174 0.000 0.982 150 V CB 1.234 32.770 31.823 -0.478 0.000 1.039 150 V HN 0.762 nan 8.190 nan 0.000 0.437 151 T N 1.779 116.260 114.554 -0.121 0.000 2.792 151 T HA 0.714 5.060 4.350 -0.008 0.000 0.280 151 T C -0.757 173.865 174.700 -0.130 0.000 0.990 151 T CA -0.411 61.630 62.100 -0.099 0.000 0.960 151 T CB 1.264 70.086 68.868 -0.076 0.000 0.939 151 T HN 1.035 nan 8.240 nan 0.000 0.439 152 L N 2.914 124.060 121.223 -0.128 0.000 2.322 152 L HA 0.791 5.126 4.340 -0.008 0.000 0.281 152 L C -0.390 176.369 176.870 -0.185 0.000 1.014 152 L CA -0.152 54.574 54.840 -0.191 0.000 0.815 152 L CB 2.003 43.950 42.059 -0.186 0.000 1.247 152 L HN 0.917 nan 8.230 nan 0.000 0.421 153 T N 2.785 117.184 114.554 -0.258 0.000 2.896 153 T HA 0.528 4.874 4.350 -0.008 0.000 0.297 153 T C -1.907 172.619 174.700 -0.290 0.000 1.108 153 T CA -0.304 61.692 62.100 -0.174 0.000 1.004 153 T CB 0.887 69.710 68.868 -0.075 0.000 1.159 153 T HN 0.549 nan 8.240 nan 0.000 0.499 154 W N 2.924 124.210 121.300 -0.023 0.000 2.475 154 W HA 0.450 5.105 4.660 -0.008 0.000 0.317 154 W C 0.577 177.089 176.519 -0.012 0.000 1.046 154 W CA -0.490 56.843 57.345 -0.020 0.000 1.215 154 W CB 0.767 30.210 29.460 -0.028 0.000 1.335 154 W HN 0.742 nan 8.180 nan 0.000 0.471 155 N N 2.159 120.995 118.700 0.227 0.000 2.716 155 N HA -0.252 4.483 4.740 -0.008 0.000 0.250 155 N C 0.197 175.757 175.510 0.082 0.000 1.033 155 N CA 1.760 54.893 53.050 0.139 0.000 0.727 155 N CB -1.555 37.020 38.487 0.146 0.000 0.950 155 N HN 0.530 nan 8.380 nan 0.000 0.541 156 S N -3.119 112.608 115.700 0.045 0.000 3.586 156 S HA -0.152 4.314 4.470 -0.008 0.000 0.309 156 S C 1.303 175.919 174.600 0.028 0.000 1.195 156 S CA 1.669 59.880 58.200 0.018 0.000 0.895 156 S CB -1.535 61.675 63.200 0.017 0.000 0.983 156 S HN 1.617 nan 8.310 nan 0.000 0.563 157 G N -0.654 108.177 108.800 0.052 0.000 2.195 157 G HA2 -0.347 3.608 3.960 -0.008 0.000 0.246 157 G HA3 -0.347 3.608 3.960 -0.008 0.000 0.246 157 G C 0.875 175.809 174.900 0.056 0.000 0.984 157 G CA 0.781 45.912 45.100 0.053 0.000 0.633 157 G HN 0.934 nan 8.290 nan 0.000 0.525 158 S N -0.751 114.985 115.700 0.061 0.000 2.370 158 S HA 0.006 4.471 4.470 -0.008 0.000 0.226 158 S C 0.984 175.616 174.600 0.053 0.000 1.033 158 S CA 1.319 59.551 58.200 0.052 0.000 1.011 158 S CB 0.013 63.246 63.200 0.056 0.000 0.852 158 S HN 0.705 nan 8.310 nan 0.000 0.457 159 L N 2.198 123.471 121.223 0.083 0.000 2.272 159 L HA 0.395 4.730 4.340 -0.008 0.000 0.284 159 L C 0.817 177.721 176.870 0.057 0.000 1.045 159 L CA -0.131 54.744 54.840 0.059 0.000 0.842 159 L CB 0.660 42.760 42.059 0.068 0.000 1.224 159 L HN 0.130 nan 8.230 nan 0.000 0.430 160 S N 0.682 116.388 115.700 0.011 0.000 2.665 160 S HA 0.139 4.605 4.470 -0.008 0.000 0.240 160 S C 0.579 175.144 174.600 -0.058 0.000 1.081 160 S CA 0.342 58.539 58.200 -0.005 0.000 0.887 160 S CB -0.215 62.983 63.200 -0.003 0.000 0.805 160 S HN 0.613 nan 8.310 nan 0.000 0.486 161 S N 1.285 116.950 115.700 -0.058 0.000 2.516 161 S HA 0.535 5.001 4.470 -0.008 0.000 0.282 161 S C 1.191 175.726 174.600 -0.108 0.000 1.286 161 S CA 0.121 58.275 58.200 -0.077 0.000 1.066 161 S CB 0.174 63.344 63.200 -0.050 0.000 0.884 161 S HN 1.736 nan 8.310 nan 0.000 0.491 162 G N 1.359 110.079 108.800 -0.134 0.000 2.136 162 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.242 162 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.242 162 G C -0.087 174.701 174.900 -0.186 0.000 0.989 162 G CA -0.035 44.986 45.100 -0.131 0.000 0.682 162 G HN 1.076 nan 8.290 nan 0.000 0.522 163 V N 0.297 120.058 119.914 -0.256 0.000 2.472 163 V HA 0.660 4.775 4.120 -0.008 0.000 0.290 163 V C -0.003 175.862 176.094 -0.381 0.000 1.037 163 V CA -0.679 61.487 62.300 -0.223 0.000 0.908 163 V CB 1.650 33.424 31.823 -0.083 0.000 0.985 163 V HN 0.390 nan 8.190 nan 0.000 0.454 164 H N 1.208 120.212 119.070 -0.110 0.000 2.970 164 H HA 0.463 5.014 4.556 -0.008 0.000 0.315 164 H C -0.374 174.713 175.328 -0.401 0.000 0.992 164 H CA -0.280 55.590 56.048 -0.296 0.000 1.363 164 H CB 1.374 30.923 29.762 -0.356 0.000 1.532 164 H HN 0.620 nan 8.280 nan 0.000 0.514 165 T N 4.546 118.950 114.554 -0.250 0.000 2.743 165 T HA 0.282 4.627 4.350 -0.008 0.000 0.292 165 T C -0.281 174.289 174.700 -0.217 0.000 0.972 165 T CA -0.563 61.462 62.100 -0.124 0.000 0.967 165 T CB 0.031 68.900 68.868 0.001 0.000 0.926 165 T HN 0.229 nan 8.240 nan 0.000 0.459 166 F N 3.949 123.972 119.950 0.122 0.000 2.394 166 F HA 0.401 4.923 4.527 -0.008 0.000 0.340 166 F C -1.851 174.007 175.800 0.095 0.000 1.105 166 F CA -2.781 55.282 58.000 0.104 0.000 1.124 166 F CB 0.297 39.355 39.000 0.098 0.000 1.145 166 F HN 0.319 nan 8.300 nan 0.000 0.505 167 P HA 0.083 nan 4.420 nan 0.000 0.265 167 P C -0.635 176.782 177.300 0.194 0.000 1.193 167 P CA -0.245 62.959 63.100 0.172 0.000 0.765 167 P CB 0.405 32.192 31.700 0.145 0.000 0.823 168 A N 3.402 126.327 122.820 0.175 0.000 2.565 168 A HA 0.193 4.508 4.320 -0.008 0.000 0.237 168 A C 0.091 177.825 177.584 0.251 0.000 1.053 168 A CA 0.290 52.458 52.037 0.217 0.000 0.755 168 A CB -0.288 18.796 19.000 0.139 0.000 0.980 168 A HN 0.399 nan 8.150 nan 0.000 0.506 169 V N 3.741 123.806 119.914 0.251 0.000 2.555 169 V HA 0.400 4.515 4.120 -0.008 0.000 0.302 169 V C -0.201 175.976 176.094 0.140 0.000 1.038 169 V CA -0.603 61.812 62.300 0.192 0.000 0.887 169 V CB 1.482 33.368 31.823 0.105 0.000 0.991 169 V HN 0.844 nan 8.190 nan 0.000 0.434 170 L N 5.388 126.623 121.223 0.020 0.000 2.275 170 L HA 0.642 4.977 4.340 -0.008 0.000 0.288 170 L C -0.194 176.561 176.870 -0.192 0.000 1.046 170 L CA 0.388 55.037 54.840 -0.318 0.000 0.805 170 L CB 1.292 43.067 42.059 -0.472 0.000 1.193 170 L HN 0.884 nan 8.230 nan 0.000 0.426 171 Q N 3.075 122.747 119.800 -0.213 0.000 2.271 171 Q HA 0.473 4.808 4.340 -0.008 0.000 0.268 171 Q C -0.179 175.725 176.000 -0.160 0.000 1.021 171 Q CA -0.440 55.278 55.803 -0.141 0.000 0.802 171 Q CB 1.535 30.224 28.738 -0.083 0.000 1.282 171 Q HN 0.671 nan 8.270 nan 0.000 0.431 172 S N 3.056 118.670 115.700 -0.144 0.000 3.628 172 S HA -0.178 4.287 4.470 -0.008 0.000 0.373 172 S C -0.281 174.195 174.600 -0.207 0.000 0.968 172 S CA 1.215 59.329 58.200 -0.144 0.000 1.215 172 S CB -1.489 61.648 63.200 -0.105 0.000 0.912 172 S HN 1.029 nan 8.310 nan 0.000 0.495 173 D N -2.163 118.069 120.400 -0.280 0.000 3.028 173 D HA -0.183 4.452 4.640 -0.008 0.000 0.207 173 D C -0.448 175.574 176.300 -0.464 0.000 1.100 173 D CA 1.490 55.222 54.000 -0.446 0.000 0.995 173 D CB -1.008 39.530 40.800 -0.436 0.000 1.108 173 D HN 0.523 nan 8.370 nan 0.000 0.421 174 L N 0.369 121.390 121.223 -0.336 0.000 2.436 174 L HA 0.423 4.759 4.340 -0.008 0.000 0.268 174 L C -0.783 175.887 176.870 -0.333 0.000 0.974 174 L CA -0.908 53.789 54.840 -0.238 0.000 0.826 174 L CB 1.471 43.446 42.059 -0.141 0.000 1.291 174 L HN -0.118 nan 8.230 nan 0.000 0.406 175 Y N 1.129 121.235 120.300 -0.322 0.000 2.320 175 Y HA 0.611 5.156 4.550 -0.008 0.000 0.324 175 Y C 0.799 176.438 175.900 -0.434 0.000 1.190 175 Y CA -0.194 57.603 58.100 -0.506 0.000 1.215 175 Y CB 1.909 39.743 38.460 -1.044 0.000 1.221 175 Y HN 0.583 nan 8.280 nan 0.000 0.486 176 T N 3.347 117.913 114.554 0.020 0.000 2.876 176 T HA 0.638 4.983 4.350 -0.008 0.000 0.289 176 T C -1.749 173.095 174.700 0.240 0.000 1.014 176 T CA -0.758 61.429 62.100 0.145 0.000 0.986 176 T CB 1.411 70.341 68.868 0.102 0.000 1.021 176 T HN 0.509 nan 8.240 nan 0.000 0.458 177 L N 3.241 124.646 121.223 0.304 0.000 2.401 177 L HA 0.859 5.194 4.340 -0.008 0.000 0.266 177 L C -0.698 176.294 176.870 0.204 0.000 0.991 177 L CA -0.220 54.782 54.840 0.269 0.000 0.818 177 L CB 1.979 44.211 42.059 0.289 0.000 1.321 177 L HN 1.166 nan 8.230 nan 0.000 0.413 178 S N 2.170 118.013 115.700 0.239 0.000 2.627 178 S HA 0.869 5.335 4.470 -0.008 0.000 0.283 178 S C -0.895 173.948 174.600 0.405 0.000 1.127 178 S CA -0.639 57.715 58.200 0.257 0.000 0.863 178 S CB 2.057 65.368 63.200 0.185 0.000 1.121 178 S HN 0.810 nan 8.310 nan 0.000 0.479 179 S N 0.498 116.438 115.700 0.401 0.000 2.533 179 S HA 0.760 5.225 4.470 -0.008 0.000 0.271 179 S C -1.134 173.785 174.600 0.533 0.000 1.143 179 S CA -0.300 58.186 58.200 0.477 0.000 0.891 179 S CB 1.344 64.788 63.200 0.407 0.000 1.105 179 S HN 1.629 nan 8.310 nan 0.000 0.468 180 S N 2.174 118.132 115.700 0.431 0.000 2.536 180 S HA 0.858 5.323 4.470 -0.008 0.000 0.298 180 S C -1.003 173.560 174.600 -0.063 0.000 1.083 180 S CA -0.747 57.580 58.200 0.213 0.000 0.995 180 S CB 1.584 64.919 63.200 0.224 0.000 1.058 180 S HN 1.198 nan 8.310 nan 0.000 0.488 181 V N 1.949 121.615 119.914 -0.413 0.000 2.638 181 V HA 0.697 4.812 4.120 -0.008 0.000 0.306 181 V C -1.019 174.849 176.094 -0.377 0.000 1.052 181 V CA -0.130 61.827 62.300 -0.572 0.000 0.885 181 V CB 2.055 33.142 31.823 -1.226 0.000 0.999 181 V HN 1.128 nan 8.190 nan 0.000 0.424 182 T N 6.753 121.176 114.554 -0.219 0.000 2.770 182 T HA 0.668 5.013 4.350 -0.008 0.000 0.283 182 T C -0.210 174.416 174.700 -0.124 0.000 0.988 182 T CA -0.230 61.787 62.100 -0.139 0.000 0.957 182 T CB 1.240 70.079 68.868 -0.048 0.000 0.930 182 T HN 1.027 nan 8.240 nan 0.000 0.443 183 V N 0.576 120.426 119.914 -0.106 0.000 3.145 183 V HA 0.908 5.023 4.120 -0.008 0.000 0.311 183 V C 0.254 176.347 176.094 -0.002 0.000 1.238 183 V CA -1.231 61.038 62.300 -0.053 0.000 1.066 183 V CB 1.363 33.161 31.823 -0.042 0.000 1.144 183 V HN 0.853 nan 8.190 nan 0.000 0.465 184 T N -1.704 112.864 114.554 0.023 0.000 2.922 184 T HA 0.353 4.698 4.350 -0.008 0.000 0.285 184 T C 1.029 175.772 174.700 0.072 0.000 1.005 184 T CA 0.288 62.411 62.100 0.038 0.000 1.061 184 T CB 1.123 70.008 68.868 0.028 0.000 1.007 184 T HN 0.864 nan 8.240 nan 0.000 0.502 185 S N 1.726 117.468 115.700 0.069 0.000 2.420 185 S HA -0.123 4.343 4.470 -0.008 0.000 0.237 185 S C 2.049 176.691 174.600 0.069 0.000 1.023 185 S CA 1.332 59.583 58.200 0.086 0.000 0.991 185 S CB -0.520 62.715 63.200 0.058 0.000 0.792 185 S HN 0.821 nan 8.310 nan 0.000 0.488 186 S N 0.917 116.647 115.700 0.049 0.000 2.562 186 S HA 0.031 4.497 4.470 -0.008 0.000 0.221 186 S C 1.694 176.321 174.600 0.045 0.000 0.975 186 S CA 0.628 58.848 58.200 0.032 0.000 0.918 186 S CB -0.215 62.998 63.200 0.022 0.000 0.772 186 S HN 0.567 nan 8.310 nan 0.000 0.531 187 T N 0.062 114.664 114.554 0.079 0.000 2.901 187 T HA 0.066 4.412 4.350 -0.008 0.000 0.252 187 T C 0.077 174.879 174.700 0.171 0.000 1.035 187 T CA 0.441 62.603 62.100 0.103 0.000 1.142 187 T CB 0.031 68.959 68.868 0.100 0.000 0.869 187 T HN 0.584 nan 8.240 nan 0.000 0.442 188 W N 2.082 123.376 121.300 -0.009 0.000 2.819 188 W HA 0.468 5.123 4.660 -0.008 0.000 0.337 188 W C -2.625 173.894 176.519 0.000 0.000 1.077 188 W CA -2.327 55.017 57.345 -0.003 0.000 1.226 188 W CB 1.662 31.115 29.460 -0.012 0.000 1.419 188 W HN -0.122 nan 8.180 nan 0.000 0.502 189 P HA -0.038 nan 4.420 nan 0.000 0.249 189 P C 1.389 178.405 177.300 -0.473 0.000 1.229 189 P CA 1.066 63.339 63.100 -1.378 0.000 0.788 189 P CB 0.272 31.129 31.700 -1.404 0.000 1.072 190 S N -1.039 114.527 115.700 -0.224 0.000 2.359 190 S HA -0.163 4.302 4.470 -0.008 0.000 0.222 190 S C 1.182 175.763 174.600 -0.033 0.000 1.038 190 S CA 0.930 59.069 58.200 -0.102 0.000 1.051 190 S CB -1.062 62.108 63.200 -0.050 0.000 0.944 190 S HN 0.116 nan 8.310 nan 0.000 0.433 191 Q N 2.474 122.295 119.800 0.034 0.000 2.267 191 Q HA 0.339 4.674 4.340 -0.008 0.000 0.255 191 Q C -0.076 176.030 176.000 0.176 0.000 0.923 191 Q CA -0.050 55.807 55.803 0.089 0.000 0.925 191 Q CB 1.569 30.367 28.738 0.099 0.000 1.195 191 Q HN 0.710 nan 8.270 nan 0.000 0.417 192 S N 2.811 118.605 115.700 0.156 0.000 2.562 192 S HA 0.400 4.865 4.470 -0.008 0.000 0.281 192 S C 0.197 174.956 174.600 0.265 0.000 1.333 192 S CA -0.391 57.943 58.200 0.224 0.000 1.052 192 S CB 0.493 63.783 63.200 0.150 0.000 0.884 192 S HN 0.501 nan 8.310 nan 0.000 0.506 193 I N 2.252 123.023 120.570 0.335 0.000 2.466 193 I HA 0.409 4.575 4.170 -0.008 0.000 0.289 193 I C -0.068 176.224 176.117 0.291 0.000 1.026 193 I CA -0.341 61.106 61.300 0.246 0.000 1.078 193 I CB 2.301 40.337 38.000 0.059 0.000 1.249 193 I HN 0.875 nan 8.210 nan 0.000 0.429 194 T N 4.563 119.303 114.554 0.310 0.000 2.900 194 T HA 0.351 4.697 4.350 -0.008 0.000 0.295 194 T C -1.025 173.739 174.700 0.107 0.000 1.044 194 T CA -0.493 61.739 62.100 0.221 0.000 0.995 194 T CB 1.622 70.561 68.868 0.118 0.000 1.072 194 T HN 0.688 nan 8.240 nan 0.000 0.473 195 c N 4.754 123.244 118.600 -0.183 0.000 2.307 195 c HA 0.670 5.235 4.570 -0.008 0.000 0.340 195 c C -0.118 173.746 174.090 -0.376 0.000 1.275 195 c CA -0.548 55.372 56.329 -0.681 0.000 1.811 195 c CB -1.605 40.404 42.510 -0.836 0.000 2.372 195 c HN 0.959 nan 8.230 nan 0.000 0.531 196 N N 3.930 122.406 118.700 -0.374 0.000 2.424 196 N HA 0.615 5.350 4.740 -0.008 0.000 0.271 196 N C -1.280 174.086 175.510 -0.240 0.000 0.985 196 N CA -0.519 52.395 53.050 -0.226 0.000 0.921 196 N CB 1.746 40.145 38.487 -0.147 0.000 1.149 196 N HN 0.454 nan 8.380 nan 0.000 0.492 197 V N 0.971 120.769 119.914 -0.193 0.000 2.540 197 V HA 0.824 4.939 4.120 -0.008 0.000 0.302 197 V C -0.484 175.529 176.094 -0.137 0.000 1.035 197 V CA -0.838 61.349 62.300 -0.187 0.000 0.873 197 V CB 1.505 33.202 31.823 -0.209 0.000 0.992 197 V HN 0.795 nan 8.190 nan 0.000 0.428 198 A N 2.797 125.541 122.820 -0.126 0.000 2.343 198 A HA 0.775 5.091 4.320 -0.008 0.000 0.316 198 A C -1.042 176.504 177.584 -0.063 0.000 1.104 198 A CA -0.460 51.525 52.037 -0.086 0.000 0.768 198 A CB 0.852 19.804 19.000 -0.080 0.000 1.213 198 A HN 1.040 nan 8.150 nan 0.000 0.456 199 H N 3.796 122.772 119.070 -0.156 0.000 2.716 199 H HA 0.437 4.988 4.556 -0.008 0.000 0.260 199 H C -2.446 172.827 175.328 -0.093 0.000 1.280 199 H CA -1.888 54.064 56.048 -0.161 0.000 1.506 199 H CB 1.315 30.965 29.762 -0.186 0.000 1.514 199 H HN 0.332 nan 8.280 nan 0.000 0.502 200 P HA -0.248 nan 4.420 nan 0.000 0.216 200 P C 1.426 178.532 177.300 -0.323 0.000 1.157 200 P CA 2.376 65.329 63.100 -0.246 0.000 0.880 200 P CB 0.146 31.732 31.700 -0.189 0.000 0.791 201 A N -0.152 122.335 122.820 -0.556 0.000 1.958 201 A HA -0.230 4.085 4.320 -0.008 0.000 0.221 201 A C 2.153 179.607 177.584 -0.217 0.000 1.178 201 A CA 2.680 54.479 52.037 -0.396 0.000 0.642 201 A CB -1.456 17.290 19.000 -0.424 0.000 0.816 201 A HN 0.400 nan 8.150 nan 0.000 0.453 202 S N -2.661 112.913 115.700 -0.210 0.000 2.554 202 S HA 0.325 4.790 4.470 -0.008 0.000 0.226 202 S C 0.501 175.108 174.600 0.012 0.000 0.980 202 S CA 0.737 58.963 58.200 0.043 0.000 0.939 202 S CB -0.158 63.201 63.200 0.266 0.000 0.832 202 S HN 0.872 nan 8.310 nan 0.000 0.486 203 S N 1.415 117.081 115.700 -0.057 0.000 3.682 203 S HA -0.133 4.333 4.470 -0.008 0.000 0.354 203 S C 0.252 174.844 174.600 -0.013 0.000 1.034 203 S CA 0.933 59.109 58.200 -0.041 0.000 1.084 203 S CB -2.582 60.601 63.200 -0.028 0.000 0.903 203 S HN 1.164 nan 8.310 nan 0.000 0.470 204 T N -0.843 113.715 114.554 0.006 0.000 2.794 204 T HA 0.635 4.980 4.350 -0.008 0.000 0.280 204 T C -0.749 173.940 174.700 -0.019 0.000 0.987 204 T CA -0.736 61.368 62.100 0.006 0.000 0.993 204 T CB 1.476 70.360 68.868 0.027 0.000 0.939 204 T HN 0.244 nan 8.240 nan 0.000 0.449 205 K N 3.219 123.601 120.400 -0.030 0.000 2.502 205 K HA 0.590 4.905 4.320 -0.008 0.000 0.254 205 K C -0.990 175.583 176.600 -0.046 0.000 0.947 205 K CA -0.864 55.397 56.287 -0.044 0.000 0.834 205 K CB 1.970 34.446 32.500 -0.039 0.000 1.112 205 K HN 0.717 nan 8.250 nan 0.000 0.427 206 V N -0.601 119.274 119.914 -0.065 0.000 2.789 206 V HA 0.542 4.657 4.120 -0.008 0.000 0.311 206 V C -0.978 175.069 176.094 -0.078 0.000 1.073 206 V CA -1.036 61.226 62.300 -0.064 0.000 0.921 206 V CB 2.303 34.084 31.823 -0.071 0.000 1.009 206 V HN 0.537 nan 8.190 nan 0.000 0.426 207 D N 2.903 123.270 120.400 -0.055 0.000 2.408 207 D HA 0.473 5.109 4.640 -0.008 0.000 0.243 207 D C -0.695 175.586 176.300 -0.032 0.000 1.075 207 D CA -0.409 53.558 54.000 -0.054 0.000 0.832 207 D CB 2.238 43.022 40.800 -0.027 0.000 1.162 207 D HN 0.411 nan 8.370 nan 0.000 0.515 208 K N 1.852 122.225 120.400 -0.044 0.000 2.367 208 K HA 0.224 4.540 4.320 -0.008 0.000 0.263 208 K C -0.034 176.596 176.600 0.050 0.000 1.000 208 K CA -0.572 55.718 56.287 0.004 0.000 0.891 208 K CB 2.229 34.727 32.500 -0.004 0.000 1.117 208 K HN 0.291 nan 8.250 nan 0.000 0.443 209 K N 4.097 124.550 120.400 0.088 0.000 2.322 209 K HA 0.184 4.499 4.320 -0.008 0.000 0.283 209 K C 0.007 176.719 176.600 0.187 0.000 1.042 209 K CA -0.535 55.839 56.287 0.144 0.000 0.958 209 K CB 0.553 33.135 32.500 0.136 0.000 0.984 209 K HN 0.368 nan 8.250 nan 0.000 0.473 210 I N 5.306 126.024 120.570 0.247 0.000 2.347 210 I HA 0.077 4.242 4.170 -0.008 0.000 0.294 210 I C 0.224 176.614 176.117 0.455 0.000 1.090 210 I CA 0.123 61.584 61.300 0.269 0.000 1.314 210 I CB 0.263 38.327 38.000 0.107 0.000 1.423 210 I HN 0.579 nan 8.210 nan 0.000 0.503 211 E N 7.537 127.947 120.200 0.351 0.000 2.197 211 E HA 0.431 4.776 4.350 -0.008 0.000 0.281 211 E C -1.972 174.843 176.600 0.359 0.000 0.995 211 E CA -1.663 54.924 56.400 0.312 0.000 0.808 211 E CB 0.882 30.684 29.700 0.169 0.000 1.093 211 E HN 0.333 nan 8.360 nan 0.000 0.394 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.221 63.100 0.201 0.000 0.800 212 P CB 0.000 31.622 31.700 -0.130 0.000 0.726