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 2rl9_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTcDLVGEKG KESEKELALL KRLTPLFQKS FESTXXXXXD MYSYVFRVcR DATA SEQUENCE EAGQHSSGAG LVQIQKSNGK ETVVGRFNET QIFQGSNWIM LIYKGGDEYD DATA SEQUENCE NHcGREQRRA VVMIScNRHT LADNFNPVSE ERGKVQDcFY LFEMDSSLAc DATA SEQUENCE S 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.571 176.600 -0.049 0.000 0.988 4 K CA 0.000 56.298 56.287 0.018 0.000 0.838 4 K CB 0.000 32.520 32.500 0.033 0.000 1.064 5 T N -1.241 113.290 114.554 -0.038 0.000 2.606 5 T HA 0.402 4.753 4.350 0.002 0.000 0.232 5 T C -0.160 174.514 174.700 -0.044 0.000 0.853 5 T CA -0.446 61.533 62.100 -0.201 0.000 1.301 5 T CB 0.277 69.063 68.868 -0.136 0.000 1.633 5 T HN 0.505 nan 8.240 nan 0.000 0.448 6 c N 2.080 120.658 118.600 -0.037 0.000 2.653 6 c HA 0.600 5.171 4.570 0.002 0.000 0.421 6 c C 0.033 174.220 174.090 0.161 0.000 1.334 6 c CA 0.303 56.720 56.329 0.146 0.000 1.885 6 c CB -0.943 41.647 42.510 0.133 0.000 2.645 6 c HN 0.734 nan 8.230 nan 0.000 0.601 7 D N 2.202 122.714 120.400 0.186 0.000 2.303 7 D HA 0.557 5.198 4.640 0.002 0.000 0.236 7 D C -0.494 175.879 176.300 0.122 0.000 1.068 7 D CA -0.040 54.038 54.000 0.129 0.000 0.830 7 D CB 0.784 41.647 40.800 0.104 0.000 1.109 7 D HN 0.353 nan 8.370 nan 0.000 0.496 8 L N 1.862 123.146 121.223 0.101 0.000 2.360 8 L HA 0.451 4.792 4.340 0.002 0.000 0.271 8 L C 0.400 177.313 176.870 0.073 0.000 1.057 8 L CA -1.405 53.492 54.840 0.095 0.000 0.803 8 L CB 1.550 43.663 42.059 0.089 0.000 1.207 8 L HN 0.099 nan 8.230 nan 0.000 0.445 9 V N 2.659 122.614 119.914 0.068 0.000 2.644 9 V HA 0.407 4.528 4.120 0.002 0.000 0.305 9 V C 0.636 176.755 176.094 0.042 0.000 1.053 9 V CA 1.476 63.807 62.300 0.052 0.000 1.186 9 V CB -0.175 31.676 31.823 0.046 0.000 0.895 9 V HN 1.019 nan 8.190 nan 0.000 0.490 10 G N 5.630 114.451 108.800 0.036 0.000 2.462 10 G HA2 -0.052 3.909 3.960 0.002 0.000 0.685 10 G HA3 -0.052 3.909 3.960 0.002 0.000 0.685 10 G C -0.853 174.065 174.900 0.030 0.000 1.295 10 G CA -0.482 44.636 45.100 0.030 0.000 0.941 10 G HN 0.840 nan 8.290 nan 0.000 0.554 11 E N 0.392 120.608 120.200 0.026 0.000 2.366 11 E HA 0.395 4.746 4.350 0.002 0.000 0.266 11 E C 0.471 177.088 176.600 0.028 0.000 1.051 11 E CA -0.532 55.882 56.400 0.024 0.000 0.884 11 E CB 0.872 30.584 29.700 0.020 0.000 1.006 11 E HN 0.422 nan 8.360 nan 0.000 0.417 12 K N 0.149 120.566 120.400 0.029 0.000 2.524 12 K HA 0.084 4.405 4.320 0.002 0.000 0.279 12 K C 1.114 177.731 176.600 0.027 0.000 0.993 12 K CA 1.315 57.621 56.287 0.031 0.000 1.030 12 K CB -0.179 32.339 32.500 0.030 0.000 0.891 12 K HN 0.782 nan 8.250 nan 0.000 0.488 13 G N 2.318 111.135 108.800 0.029 0.000 2.212 13 G HA2 -0.360 3.601 3.960 0.002 0.000 0.266 13 G HA3 -0.360 3.601 3.960 0.002 0.000 0.266 13 G C 0.738 175.652 174.900 0.022 0.000 0.978 13 G CA 0.772 45.886 45.100 0.024 0.000 0.632 13 G HN 0.525 nan 8.290 nan 0.000 0.537 14 K N 0.667 121.081 120.400 0.024 0.000 2.414 14 K HA 0.363 4.684 4.320 0.002 0.000 0.204 14 K C 0.675 177.290 176.600 0.025 0.000 1.026 14 K CA 0.094 56.394 56.287 0.021 0.000 1.108 14 K CB 0.515 33.026 32.500 0.019 0.000 0.855 14 K HN 0.610 nan 8.250 nan 0.000 0.517 15 E N 0.208 120.426 120.200 0.031 0.000 2.371 15 E HA 0.121 4.472 4.350 0.002 0.000 0.257 15 E C -0.206 176.414 176.600 0.033 0.000 1.134 15 E CA -0.316 56.105 56.400 0.036 0.000 0.919 15 E CB 0.826 30.554 29.700 0.047 0.000 1.025 15 E HN -0.045 nan 8.360 nan 0.000 0.438 16 S N 0.845 116.566 115.700 0.035 0.000 2.573 16 S HA -0.113 4.358 4.470 0.002 0.000 0.297 16 S C 1.001 175.621 174.600 0.032 0.000 1.280 16 S CA -0.140 58.078 58.200 0.031 0.000 1.061 16 S CB 0.446 63.666 63.200 0.034 0.000 0.812 16 S HN 0.585 nan 8.310 nan 0.000 0.500 17 E N 3.934 124.148 120.200 0.024 0.000 2.274 17 E HA 0.002 4.353 4.350 0.002 0.000 0.194 17 E C 1.628 178.242 176.600 0.023 0.000 0.996 17 E CA 1.409 57.822 56.400 0.022 0.000 0.840 17 E CB 0.004 29.713 29.700 0.014 0.000 0.772 17 E HN 0.748 nan 8.360 nan 0.000 0.491 18 K N 0.038 120.453 120.400 0.025 0.000 2.155 18 K HA -0.074 4.247 4.320 0.002 0.000 0.203 18 K C 1.955 178.580 176.600 0.042 0.000 1.052 18 K CA 1.280 57.583 56.287 0.027 0.000 0.948 18 K CB 0.045 32.562 32.500 0.028 0.000 0.728 18 K HN 0.215 nan 8.250 nan 0.000 0.448 19 E N 0.692 120.926 120.200 0.056 0.000 2.122 19 E HA -0.067 4.284 4.350 0.002 0.000 0.190 19 E C 2.038 178.679 176.600 0.068 0.000 0.977 19 E CA 0.510 56.955 56.400 0.074 0.000 0.820 19 E CB 0.051 29.805 29.700 0.090 0.000 0.770 19 E HN 0.172 nan 8.360 nan 0.000 0.462 20 L N 0.941 122.198 121.223 0.057 0.000 2.046 20 L HA -0.199 4.142 4.340 0.002 0.000 0.208 20 L C 2.644 179.540 176.870 0.043 0.000 1.077 20 L CA 1.101 55.974 54.840 0.055 0.000 0.747 20 L CB -0.555 41.530 42.059 0.043 0.000 0.896 20 L HN 0.133 nan 8.230 nan 0.000 0.432 21 A N 0.218 123.055 122.820 0.029 0.000 1.892 21 A HA -0.225 4.096 4.320 0.002 0.000 0.218 21 A C 2.288 179.880 177.584 0.014 0.000 1.188 21 A CA 1.745 53.790 52.037 0.014 0.000 0.631 21 A CB -0.866 18.137 19.000 0.006 0.000 0.822 21 A HN 0.366 nan 8.150 nan 0.000 0.447 22 L N -0.863 120.375 121.223 0.025 0.000 2.083 22 L HA -0.185 4.156 4.340 0.002 0.000 0.209 22 L C 2.569 179.471 176.870 0.053 0.000 1.083 22 L CA 1.096 55.952 54.840 0.026 0.000 0.752 22 L CB -0.423 41.654 42.059 0.029 0.000 0.899 22 L HN 0.405 nan 8.230 nan 0.000 0.433 23 L N -0.569 120.705 121.223 0.085 0.000 2.131 23 L HA -0.224 4.117 4.340 0.002 0.000 0.210 23 L C 2.574 179.501 176.870 0.096 0.000 1.092 23 L CA 1.236 56.169 54.840 0.154 0.000 0.759 23 L CB -0.349 41.820 42.059 0.183 0.000 0.903 23 L HN 0.226 nan 8.230 nan 0.000 0.435 24 K N -0.398 120.014 120.400 0.020 0.000 2.097 24 K HA -0.167 4.154 4.320 0.002 0.000 0.205 24 K C 2.203 178.749 176.600 -0.089 0.000 1.050 24 K CA 0.866 57.118 56.287 -0.057 0.000 0.938 24 K CB -0.131 32.346 32.500 -0.038 0.000 0.718 24 K HN 0.175 nan 8.250 nan 0.000 0.442 25 R N 1.139 121.614 120.500 -0.042 0.000 2.189 25 R HA -0.021 4.320 4.340 0.002 0.000 0.223 25 R C 1.558 177.833 176.300 -0.041 0.000 1.092 25 R CA 0.738 56.812 56.100 -0.043 0.000 0.989 25 R CB 0.086 30.371 30.300 -0.025 0.000 0.876 25 R HN 0.169 nan 8.270 nan 0.000 0.457 26 L N -0.094 121.122 121.223 -0.011 0.000 2.607 26 L HA 0.089 4.430 4.340 0.002 0.000 0.228 26 L C 1.537 178.365 176.870 -0.070 0.000 1.123 26 L CA 0.069 54.941 54.840 0.053 0.000 0.890 26 L CB 0.099 42.273 42.059 0.192 0.000 1.103 26 L HN 0.135 nan 8.230 nan 0.000 0.468 27 T N 1.088 115.366 114.554 -0.460 0.000 2.653 27 T HA -0.135 4.216 4.350 0.002 0.000 0.268 27 T C -0.427 173.938 174.700 -0.557 0.000 1.035 27 T CA 1.571 63.004 62.100 -1.112 0.000 1.154 27 T CB -1.309 67.117 68.868 -0.738 0.000 0.862 27 T HN 0.318 nan 8.240 nan 0.000 0.441 28 P HA 0.004 nan 4.420 nan 0.000 0.226 28 P C 1.112 178.423 177.300 0.018 0.000 1.146 28 P CA 0.918 63.964 63.100 -0.089 0.000 0.773 28 P CB -0.278 31.391 31.700 -0.052 0.000 0.772 29 L N -3.091 118.195 121.223 0.106 0.000 2.554 29 L HA 0.096 4.437 4.340 0.002 0.000 0.225 29 L C 2.276 179.301 176.870 0.258 0.000 1.104 29 L CA 0.044 55.018 54.840 0.224 0.000 0.866 29 L CB -0.627 41.602 42.059 0.283 0.000 1.047 29 L HN -0.193 nan 8.230 nan 0.000 0.468 30 F N 1.715 121.631 119.950 -0.057 0.000 2.065 30 F HA -0.304 4.224 4.527 0.001 0.000 0.298 30 F C 2.676 178.387 175.800 -0.148 0.000 1.112 30 F CA 1.619 59.552 58.000 -0.112 0.000 1.212 30 F CB -0.941 37.996 39.000 -0.103 0.000 0.975 30 F HN 0.313 nan 8.300 nan 0.000 0.476 31 Q N 0.401 120.251 119.800 0.085 0.000 2.482 31 Q HA 0.012 4.353 4.340 0.002 0.000 0.209 31 Q C 0.243 176.172 176.000 -0.119 0.000 0.961 31 Q CA 0.485 56.269 55.803 -0.031 0.000 0.945 31 Q CB -0.177 28.547 28.738 -0.023 0.000 1.012 31 Q HN 0.303 nan 8.270 nan 0.000 0.515 32 K N 0.592 120.886 120.400 -0.176 0.000 2.209 32 K HA 0.497 4.818 4.320 0.002 0.000 0.238 32 K C -0.642 175.621 176.600 -0.561 0.000 1.028 32 K CA -0.586 55.477 56.287 -0.372 0.000 0.935 32 K CB 1.498 33.726 32.500 -0.452 0.000 1.162 32 K HN -0.080 nan 8.250 nan 0.000 0.485 33 S N 0.589 115.820 115.700 -0.782 0.000 2.614 33 S HA 0.554 5.025 4.470 0.002 0.000 0.275 33 S C -1.747 172.370 174.600 -0.806 0.000 1.161 33 S CA -0.792 57.009 58.200 -0.664 0.000 0.969 33 S CB 0.295 63.297 63.200 -0.331 0.000 1.059 33 S HN 0.384 nan 8.310 nan 0.000 0.482 34 F N 2.287 122.119 119.950 -0.197 0.000 2.480 34 F HA 0.657 5.185 4.527 0.002 0.000 0.329 34 F C 0.477 176.181 175.800 -0.159 0.000 1.091 34 F CA -0.685 57.209 58.000 -0.176 0.000 0.972 34 F CB 1.697 40.523 39.000 -0.290 0.000 1.150 34 F HN 0.525 nan 8.300 nan 0.000 0.467 35 E N 0.691 121.040 120.200 0.249 0.000 2.293 35 E HA 0.441 4.792 4.350 0.002 0.000 0.270 35 E C -1.086 175.846 176.600 0.552 0.000 0.879 35 E CA -0.800 55.805 56.400 0.342 0.000 0.756 35 E CB 1.729 31.551 29.700 0.203 0.000 1.208 35 E HN 0.660 nan 8.360 nan 0.000 0.428 36 S N 1.870 117.951 115.700 0.636 0.000 2.564 36 S HA 0.224 4.695 4.470 0.002 0.000 0.278 36 S C 0.445 175.224 174.600 0.299 0.000 1.333 36 S CA -0.427 58.051 58.200 0.463 0.000 1.048 36 S CB 0.978 64.459 63.200 0.469 0.000 0.900 36 S HN 0.541 nan 8.310 nan 0.000 0.505 44 M N -1.588 117.946 119.600 -0.109 0.000 1.506 44 M HA -0.007 4.474 4.480 0.002 0.000 0.287 44 M C -1.360 174.715 176.300 -0.375 0.000 0.865 44 M CA 0.180 55.292 55.300 -0.313 0.000 1.030 44 M CB 0.273 32.544 32.600 -0.549 0.000 2.086 44 M HN 0.214 nan 8.290 nan 0.000 0.847 45 Y N 0.393 120.712 120.300 0.033 0.000 2.587 45 Y HA 0.733 5.284 4.550 0.001 0.000 0.337 45 Y C -0.019 175.870 175.900 -0.018 0.000 1.065 45 Y CA -0.912 57.156 58.100 -0.053 0.000 1.126 45 Y CB 1.771 40.119 38.460 -0.187 0.000 1.279 45 Y HN 0.040 nan 8.280 nan 0.000 0.489 46 S N 0.774 116.523 115.700 0.083 0.000 2.532 46 S HA 0.645 5.116 4.470 0.002 0.000 0.299 46 S C -1.914 172.699 174.600 0.022 0.000 1.105 46 S CA -0.483 57.793 58.200 0.127 0.000 1.018 46 S CB 0.189 63.456 63.200 0.111 0.000 1.021 46 S HN 0.462 nan 8.310 nan 0.000 0.483 47 Y N 2.568 123.045 120.300 0.295 0.000 2.377 47 Y HA 0.622 5.173 4.550 0.002 0.000 0.339 47 Y C -0.101 175.991 175.900 0.320 0.000 1.011 47 Y CA -0.825 57.470 58.100 0.325 0.000 1.093 47 Y CB 1.890 40.643 38.460 0.489 0.000 1.201 47 Y HN 0.394 nan 8.280 nan 0.000 0.455 48 V N 4.610 124.715 119.914 0.318 0.000 2.487 48 V HA 0.381 4.501 4.120 0.002 0.000 0.298 48 V C -1.081 175.089 176.094 0.126 0.000 1.028 48 V CA -0.944 61.454 62.300 0.164 0.000 0.860 48 V CB 1.542 33.412 31.823 0.079 0.000 0.991 48 V HN 0.563 nan 8.190 nan 0.000 0.427 49 F N 5.314 125.111 119.950 -0.254 0.000 2.532 49 F HA 0.841 5.368 4.527 0.002 0.000 0.321 49 F C -0.202 175.550 175.800 -0.080 0.000 1.089 49 F CA -0.967 56.874 58.000 -0.265 0.000 0.926 49 F CB 1.701 40.242 39.000 -0.765 0.000 1.168 49 F HN 0.414 nan 8.300 nan 0.000 0.459 50 R N 3.859 123.980 120.500 -0.633 0.000 2.626 50 R HA 0.534 4.875 4.340 0.002 0.000 0.274 50 R C -1.847 174.061 176.300 -0.654 0.000 1.031 50 R CA -1.150 54.576 56.100 -0.623 0.000 0.898 50 R CB 2.395 32.499 30.300 -0.327 0.000 1.222 50 R HN 0.459 nan 8.270 nan 0.000 0.455 51 V N 2.226 121.818 119.914 -0.536 0.000 2.389 51 V HA 0.041 4.162 4.120 0.002 0.000 0.264 51 V C 0.631 176.354 176.094 -0.618 0.000 1.049 51 V CA -0.420 61.664 62.300 -0.360 0.000 0.932 51 V CB 0.683 32.409 31.823 -0.161 0.000 1.011 51 V HN 1.061 nan 8.190 nan 0.000 0.475 52 c N 4.570 122.880 118.600 -0.483 0.000 4.331 52 c HA -0.135 4.436 4.570 0.002 0.000 0.293 52 c C 0.839 174.136 174.090 -1.321 0.000 1.436 52 c CA 0.417 56.215 56.329 -0.885 0.000 1.993 52 c CB -2.618 39.282 42.510 -1.016 0.000 1.266 52 c HN 0.887 nan 8.230 nan 0.000 0.795 53 R N -0.079 119.772 120.500 -1.083 0.000 2.740 53 R HA 0.536 4.877 4.340 0.002 0.000 0.273 53 R C -0.363 175.730 176.300 -0.345 0.000 0.998 53 R CA -0.785 54.833 56.100 -0.803 0.000 0.900 53 R CB 0.897 30.921 30.300 -0.460 0.000 1.223 53 R HN 0.346 nan 8.270 nan 0.000 0.466 54 E N 0.932 121.101 120.200 -0.052 0.000 2.415 54 E HA 0.150 4.501 4.350 0.002 0.000 0.260 54 E C 0.104 176.702 176.600 -0.004 0.000 1.016 54 E CA 0.410 56.895 56.400 0.141 0.000 0.924 54 E CB 0.884 30.640 29.700 0.094 0.000 0.961 54 E HN 0.639 nan 8.360 nan 0.000 0.459 55 A N 3.902 126.726 122.820 0.007 0.000 2.252 55 A HA 0.367 4.688 4.320 0.002 0.000 0.213 55 A C 0.999 178.570 177.584 -0.021 0.000 1.188 55 A CA 0.473 52.492 52.037 -0.030 0.000 0.863 55 A CB 0.154 19.147 19.000 -0.011 0.000 0.893 55 A HN 0.608 nan 8.150 nan 0.000 0.495 56 G N -1.560 107.232 108.800 -0.012 0.000 2.531 56 G HA2 0.475 4.436 3.960 0.002 0.000 0.313 56 G HA3 0.475 4.436 3.960 0.002 0.000 0.313 56 G C -0.078 174.783 174.900 -0.066 0.000 1.238 56 G CA -0.218 44.873 45.100 -0.014 0.000 0.994 56 G HN 0.039 nan 8.290 nan 0.000 0.493 57 Q N -0.320 119.390 119.800 -0.149 0.000 2.175 57 Q HA 0.165 4.505 4.340 0.002 0.000 0.225 57 Q C -0.132 175.526 176.000 -0.569 0.000 0.837 57 Q CA -0.070 55.539 55.803 -0.324 0.000 1.032 57 Q CB 0.464 28.980 28.738 -0.370 0.000 1.137 57 Q HN 0.670 nan 8.270 nan 0.000 0.483 58 H N -0.657 118.398 119.070 -0.025 0.000 2.750 58 H HA 0.217 4.773 4.556 0.001 0.000 0.252 58 H C 0.092 175.401 175.328 -0.031 0.000 1.176 58 H CA -0.425 55.607 56.048 -0.026 0.000 0.987 58 H CB 0.946 30.691 29.762 -0.029 0.000 1.810 58 H HN 0.019 nan 8.280 nan 0.000 0.630 59 S N 0.425 116.142 115.700 0.028 0.000 3.473 59 S HA -0.192 4.279 4.470 0.002 0.000 0.339 59 S C 1.573 176.169 174.600 -0.006 0.000 1.148 59 S CA 0.957 59.163 58.200 0.010 0.000 0.969 59 S CB -1.207 61.998 63.200 0.008 0.000 0.936 59 S HN 0.489 nan 8.310 nan 0.000 0.530 60 S N -0.162 115.532 115.700 -0.009 0.000 2.489 60 S HA 0.328 4.799 4.470 0.002 0.000 0.228 60 S C 1.678 176.190 174.600 -0.148 0.000 0.995 60 S CA 0.631 58.796 58.200 -0.058 0.000 0.934 60 S CB 0.082 63.255 63.200 -0.044 0.000 0.771 60 S HN 1.671 nan 8.310 nan 0.000 0.522 61 G N 1.414 110.114 108.800 -0.167 0.000 2.171 61 G HA2 -0.112 3.849 3.960 0.002 0.000 0.238 61 G HA3 -0.112 3.849 3.960 0.002 0.000 0.238 61 G C 0.053 174.599 174.900 -0.589 0.000 1.039 61 G CA -0.136 44.719 45.100 -0.409 0.000 0.759 61 G HN 0.819 nan 8.290 nan 0.000 0.501 62 A N -0.404 122.263 122.820 -0.254 0.000 2.425 62 A HA 0.723 5.044 4.320 0.002 0.000 0.249 62 A C 1.565 179.077 177.584 -0.120 0.000 1.084 62 A CA 1.129 53.042 52.037 -0.208 0.000 0.781 62 A CB 0.844 19.788 19.000 -0.092 0.000 1.019 62 A HN 1.473 nan 8.150 nan 0.000 0.490 63 G N 0.565 109.207 108.800 -0.263 0.000 2.608 63 G HA2 0.398 4.359 3.960 0.002 0.000 0.210 63 G HA3 0.398 4.359 3.960 0.002 0.000 0.210 63 G C 0.153 175.093 174.900 0.067 0.000 1.139 63 G CA 0.426 45.319 45.100 -0.345 0.000 0.812 63 G HN 0.737 nan 8.290 nan 0.000 0.529 64 L N 1.167 122.447 121.223 0.095 0.000 2.505 64 L HA 0.611 4.952 4.340 0.002 0.000 0.266 64 L C -1.092 175.816 176.870 0.063 0.000 0.954 64 L CA -1.065 53.883 54.840 0.179 0.000 0.852 64 L CB 2.366 44.541 42.059 0.193 0.000 1.282 64 L HN 0.028 nan 8.230 nan 0.000 0.403 65 V N 1.430 121.388 119.914 0.074 0.000 2.864 65 V HA 0.604 4.725 4.120 0.002 0.000 0.314 65 V C -0.921 175.172 176.094 -0.000 0.000 1.073 65 V CA -0.645 61.664 62.300 0.015 0.000 0.956 65 V CB 1.727 33.554 31.823 0.006 0.000 1.023 65 V HN 0.904 nan 8.190 nan 0.000 0.435 66 Q N 2.727 122.446 119.800 -0.135 0.000 2.348 66 Q HA 0.634 4.975 4.340 0.002 0.000 0.265 66 Q C -1.440 174.443 176.000 -0.196 0.000 0.998 66 Q CA -0.630 54.948 55.803 -0.375 0.000 0.831 66 Q CB 1.671 30.087 28.738 -0.538 0.000 1.251 66 Q HN 0.873 nan 8.270 nan 0.000 0.456 67 I N 3.163 123.654 120.570 -0.132 0.000 2.392 67 I HA 0.161 4.332 4.170 0.002 0.000 0.295 67 I C -0.199 175.971 176.117 0.089 0.000 0.985 67 I CA -0.802 60.498 61.300 -0.001 0.000 1.221 67 I CB 1.789 39.801 38.000 0.020 0.000 1.366 67 I HN 0.579 nan 8.210 nan 0.000 0.467 68 Q N 5.548 125.411 119.800 0.105 0.000 2.389 68 Q HA 0.124 4.465 4.340 0.002 0.000 0.244 68 Q C 0.686 176.709 176.000 0.039 0.000 1.056 68 Q CA 0.134 56.003 55.803 0.110 0.000 0.908 68 Q CB 0.722 29.517 28.738 0.095 0.000 1.273 68 Q HN 0.408 nan 8.270 nan 0.000 0.471 69 K N 0.785 121.192 120.400 0.011 0.000 2.059 69 K HA -0.253 4.068 4.320 0.002 0.000 0.212 69 K C 1.728 178.327 176.600 -0.001 0.000 1.050 69 K CA 1.940 58.230 56.287 0.004 0.000 0.927 69 K CB -0.078 32.415 32.500 -0.012 0.000 0.714 69 K HN 0.732 nan 8.250 nan 0.000 0.447 70 S N 1.041 116.731 115.700 -0.017 0.000 2.399 70 S HA -0.168 4.303 4.470 0.002 0.000 0.231 70 S C 1.377 175.978 174.600 0.002 0.000 1.022 70 S CA 1.469 59.662 58.200 -0.012 0.000 0.983 70 S CB -0.501 62.685 63.200 -0.023 0.000 0.803 70 S HN 0.547 nan 8.310 nan 0.000 0.480 71 N N -0.853 117.852 118.700 0.009 0.000 2.159 71 N HA 0.300 5.041 4.740 0.002 0.000 0.217 71 N C 1.092 176.616 175.510 0.023 0.000 1.223 71 N CA 0.151 53.210 53.050 0.015 0.000 0.896 71 N CB 0.506 39.002 38.487 0.015 0.000 1.064 71 N HN 0.525 nan 8.380 nan 0.000 0.518 72 G N 2.108 110.925 108.800 0.029 0.000 2.187 72 G HA2 -0.385 3.576 3.960 0.002 0.000 0.261 72 G HA3 -0.385 3.576 3.960 0.002 0.000 0.261 72 G C -0.058 174.871 174.900 0.049 0.000 1.000 72 G CA 0.618 45.742 45.100 0.041 0.000 0.718 72 G HN 0.605 nan 8.290 nan 0.000 0.519 73 K N 0.710 121.133 120.400 0.038 0.000 2.412 73 K HA 0.326 4.647 4.320 0.002 0.000 0.281 73 K C -0.002 176.614 176.600 0.028 0.000 1.027 73 K CA -0.132 56.169 56.287 0.024 0.000 0.989 73 K CB 0.314 32.827 32.500 0.022 0.000 0.935 73 K HN 0.330 nan 8.250 nan 0.000 0.475 74 E N 2.778 122.987 120.200 0.015 0.000 2.109 74 E HA 0.137 4.488 4.350 0.002 0.000 0.278 74 E C -1.262 175.323 176.600 -0.025 0.000 0.954 74 E CA -0.487 55.926 56.400 0.022 0.000 0.779 74 E CB 1.373 31.140 29.700 0.112 0.000 1.093 74 E HN 0.483 nan 8.360 nan 0.000 0.401 75 T N 3.126 117.650 114.554 -0.050 0.000 2.771 75 T HA 0.237 4.588 4.350 0.002 0.000 0.281 75 T C -0.388 174.248 174.700 -0.106 0.000 0.982 75 T CA -0.608 61.442 62.100 -0.083 0.000 0.978 75 T CB 1.099 69.905 68.868 -0.103 0.000 0.930 75 T HN 0.170 nan 8.240 nan 0.000 0.447 76 V N 5.195 125.049 119.914 -0.101 0.000 2.405 76 V HA 0.063 4.184 4.120 0.002 0.000 0.264 76 V C 1.412 177.419 176.094 -0.145 0.000 1.048 76 V CA -0.011 62.225 62.300 -0.106 0.000 0.966 76 V CB 0.706 32.470 31.823 -0.099 0.000 1.015 76 V HN 0.832 nan 8.190 nan 0.000 0.477 77 V N 4.163 123.983 119.914 -0.156 0.000 2.407 77 V HA 0.263 4.384 4.120 0.002 0.000 0.245 77 V C 1.161 177.218 176.094 -0.063 0.000 1.041 77 V CA 1.601 63.767 62.300 -0.223 0.000 1.040 77 V CB -0.280 31.383 31.823 -0.267 0.000 0.671 77 V HN 0.967 nan 8.190 nan 0.000 0.455 78 G N -0.543 108.248 108.800 -0.014 0.000 2.732 78 G HA2 0.591 4.552 3.960 0.002 0.000 0.296 78 G HA3 0.591 4.552 3.960 0.002 0.000 0.296 78 G C -1.327 173.504 174.900 -0.115 0.000 1.448 78 G CA -0.857 44.267 45.100 0.039 0.000 0.911 78 G HN 0.081 nan 8.290 nan 0.000 0.528 79 R N 0.414 120.805 120.500 -0.181 0.000 2.532 79 R HA 0.394 4.734 4.340 0.002 0.000 0.295 79 R C 0.813 176.814 176.300 -0.499 0.000 0.968 79 R CA -0.888 54.960 56.100 -0.420 0.000 0.916 79 R CB 1.240 31.314 30.300 -0.376 0.000 1.124 79 R HN 0.602 nan 8.270 nan 0.000 0.463 80 F N 0.907 120.537 119.950 -0.534 0.000 2.699 80 F HA -0.001 4.527 4.527 0.001 0.000 0.298 80 F C 1.361 177.111 175.800 -0.084 0.000 1.154 80 F CA -0.055 57.704 58.000 -0.402 0.000 1.457 80 F CB -0.345 38.402 39.000 -0.422 0.000 1.106 80 F HN 0.424 nan 8.300 nan 0.000 0.585 81 N N 1.094 119.658 118.700 -0.226 0.000 2.461 81 N HA -0.110 4.631 4.740 0.002 0.000 0.188 81 N C -0.211 175.314 175.510 0.026 0.000 1.134 81 N CA 0.464 53.490 53.050 -0.039 0.000 0.878 81 N CB -0.504 37.891 38.487 -0.154 0.000 0.972 81 N HN 0.595 nan 8.380 nan 0.000 0.456 82 E N 0.421 120.653 120.200 0.053 0.000 3.898 82 E HA 0.185 4.536 4.350 0.002 0.000 0.219 82 E C -0.862 175.864 176.600 0.209 0.000 1.207 82 E CA -0.234 56.228 56.400 0.102 0.000 1.240 82 E CB 0.791 30.527 29.700 0.061 0.000 1.239 82 E HN 0.118 nan 8.360 nan 0.000 0.422 83 T N 1.057 115.757 114.554 0.245 0.000 2.928 83 T HA 0.324 4.675 4.350 0.002 0.000 0.284 83 T C -0.288 174.525 174.700 0.189 0.000 1.008 83 T CA -0.430 61.842 62.100 0.288 0.000 1.057 83 T CB 1.944 71.008 68.868 0.326 0.000 1.018 83 T HN 0.160 nan 8.240 nan 0.000 0.493 84 Q N 1.801 121.704 119.800 0.171 0.000 2.289 84 Q HA 0.670 5.011 4.340 0.002 0.000 0.270 84 Q C -1.914 174.209 176.000 0.205 0.000 1.038 84 Q CA -0.601 55.313 55.803 0.185 0.000 0.812 84 Q CB 2.229 31.085 28.738 0.197 0.000 1.300 84 Q HN 0.722 nan 8.270 nan 0.000 0.427 85 I N 4.335 125.053 120.570 0.247 0.000 2.692 85 I HA 0.629 4.800 4.170 0.002 0.000 0.293 85 I C -1.903 174.402 176.117 0.314 0.000 1.200 85 I CA -0.778 60.635 61.300 0.188 0.000 1.036 85 I CB 1.474 39.519 38.000 0.075 0.000 1.258 85 I HN 0.671 nan 8.210 nan 0.000 0.421 86 F N 4.387 124.354 119.950 0.028 0.000 2.711 86 F HA 0.709 5.237 4.527 0.001 0.000 0.313 86 F C -1.450 174.291 175.800 -0.098 0.000 1.141 86 F CA -0.754 57.236 58.000 -0.016 0.000 0.941 86 F CB 1.093 40.103 39.000 0.016 0.000 1.349 86 F HN 0.535 nan 8.300 nan 0.000 0.464 87 Q N 0.840 120.558 119.800 -0.138 0.000 2.456 87 Q HA 0.858 5.199 4.340 0.002 0.000 0.283 87 Q C -1.044 174.459 176.000 -0.829 0.000 1.084 87 Q CA -1.014 54.443 55.803 -0.577 0.000 0.801 87 Q CB 2.620 31.124 28.738 -0.390 0.000 1.434 87 Q HN 1.098 nan 8.270 nan 0.000 0.419 88 G N 0.356 108.138 108.800 -1.696 0.000 3.039 88 G HA2 0.311 4.272 3.960 0.002 0.000 0.159 88 G HA3 0.311 4.272 3.960 0.002 0.000 0.159 88 G C 0.145 174.608 174.900 -0.728 0.000 1.284 88 G CA -0.171 44.185 45.100 -1.240 0.000 0.996 88 G HN 0.558 nan 8.290 nan 0.000 0.592 89 S N 0.987 116.457 115.700 -0.384 0.000 2.345 89 S HA -0.087 4.383 4.470 0.002 0.000 0.220 89 S C 1.397 175.905 174.600 -0.153 0.000 1.031 89 S CA 1.543 59.648 58.200 -0.159 0.000 0.996 89 S CB -0.203 63.004 63.200 0.012 0.000 0.882 89 S HN 0.731 nan 8.310 nan 0.000 0.445 90 N N 0.009 118.663 118.700 -0.076 0.000 2.451 90 N HA 0.117 4.858 4.740 0.002 0.000 0.271 90 N C -0.751 174.821 175.510 0.103 0.000 1.410 90 N CA -0.493 52.560 53.050 0.005 0.000 0.884 90 N CB -0.093 38.437 38.487 0.070 0.000 1.332 90 N HN 0.630 nan 8.380 nan 0.000 0.498 91 W N -0.110 121.170 121.300 -0.032 0.000 3.248 91 W HA 0.638 5.298 4.660 0.000 0.000 0.311 91 W C -2.100 174.372 176.519 -0.078 0.000 1.258 91 W CA -0.980 56.333 57.345 -0.053 0.000 1.191 91 W CB 0.417 29.845 29.460 -0.054 0.000 1.389 91 W HN -0.285 nan 8.180 nan 0.000 0.561 92 I N 3.489 124.122 120.570 0.106 0.000 2.582 92 I HA 0.446 4.617 4.170 0.002 0.000 0.292 92 I C -0.521 175.620 176.117 0.039 0.000 1.066 92 I CA -1.147 60.109 61.300 -0.074 0.000 1.053 92 I CB 2.530 40.471 38.000 -0.098 0.000 1.241 92 I HN 0.448 nan 8.210 nan 0.000 0.421 93 M N 7.343 126.821 119.600 -0.202 0.000 2.181 93 M HA 0.549 5.030 4.480 0.002 0.000 0.323 93 M C -1.999 174.067 176.300 -0.390 0.000 1.004 93 M CA -0.614 54.497 55.300 -0.316 0.000 0.941 93 M CB 1.930 34.221 32.600 -0.516 0.000 1.579 93 M HN 0.602 nan 8.290 nan 0.000 0.427 94 L N 6.618 127.719 121.223 -0.203 0.000 2.329 94 L HA 0.725 5.066 4.340 0.002 0.000 0.279 94 L C -1.723 175.046 176.870 -0.169 0.000 1.014 94 L CA -0.637 54.100 54.840 -0.173 0.000 0.814 94 L CB 1.434 43.395 42.059 -0.163 0.000 1.257 94 L HN 0.800 nan 8.230 nan 0.000 0.424 95 I N 4.273 124.779 120.570 -0.106 0.000 2.499 95 I HA 0.288 4.459 4.170 0.002 0.000 0.288 95 I C -1.437 174.702 176.117 0.037 0.000 1.048 95 I CA -0.622 60.667 61.300 -0.018 0.000 1.062 95 I CB 1.809 39.873 38.000 0.107 0.000 1.238 95 I HN 0.442 nan 8.210 nan 0.000 0.426 96 Y N 5.490 125.870 120.300 0.132 0.000 2.331 96 Y HA 0.465 5.016 4.550 0.002 0.000 0.338 96 Y C 0.307 176.266 175.900 0.097 0.000 0.976 96 Y CA -0.967 57.203 58.100 0.117 0.000 1.137 96 Y CB 1.278 39.809 38.460 0.119 0.000 1.172 96 Y HN 0.412 nan 8.280 nan 0.000 0.478 97 K N 0.569 121.116 120.400 0.245 0.000 2.240 97 K HA 0.619 4.940 4.320 0.002 0.000 0.237 97 K C 0.370 177.021 176.600 0.085 0.000 1.027 97 K CA -0.439 55.940 56.287 0.153 0.000 0.937 97 K CB 0.888 33.461 32.500 0.121 0.000 1.171 97 K HN 0.785 nan 8.250 nan 0.000 0.479 98 G N 0.406 109.240 108.800 0.056 0.000 2.298 98 G HA2 -0.197 3.764 3.960 0.002 0.000 0.287 98 G HA3 -0.197 3.764 3.960 0.002 0.000 0.287 98 G C 0.260 175.143 174.900 -0.029 0.000 1.075 98 G CA 0.053 45.157 45.100 0.006 0.000 0.960 98 G HN 0.759 nan 8.290 nan 0.000 0.502 99 G N -0.803 107.982 108.800 -0.024 0.000 2.510 99 G HA2 0.535 4.496 3.960 0.002 0.000 0.280 99 G HA3 0.535 4.496 3.960 0.002 0.000 0.280 99 G C -0.096 174.751 174.900 -0.088 0.000 1.386 99 G CA -0.294 44.764 45.100 -0.071 0.000 1.047 99 G HN 0.287 nan 8.290 nan 0.000 0.527 100 D N 0.554 120.885 120.400 -0.116 0.000 2.382 100 D HA 0.149 4.790 4.640 0.002 0.000 0.245 100 D C 0.466 176.690 176.300 -0.127 0.000 1.120 100 D CA 0.444 54.383 54.000 -0.102 0.000 0.890 100 D CB 1.081 41.823 40.800 -0.097 0.000 1.201 100 D HN 0.301 nan 8.370 nan 0.000 0.433 101 E N 0.684 120.846 120.200 -0.064 0.000 2.398 101 E HA 0.014 4.365 4.350 0.002 0.000 0.263 101 E C -0.327 176.272 176.600 -0.002 0.000 1.046 101 E CA -0.068 56.317 56.400 -0.025 0.000 0.908 101 E CB 0.478 30.197 29.700 0.032 0.000 0.963 101 E HN 0.294 nan 8.360 nan 0.000 0.431 102 Y N 1.502 121.851 120.300 0.083 0.000 2.379 102 Y HA -0.035 4.516 4.550 0.001 0.000 0.337 102 Y C 1.202 177.159 175.900 0.095 0.000 1.238 102 Y CA 0.217 58.376 58.100 0.099 0.000 1.405 102 Y CB 0.647 39.182 38.460 0.126 0.000 1.310 102 Y HN 0.552 nan 8.280 nan 0.000 0.569 103 D N -0.306 120.281 120.400 0.311 0.000 2.394 103 D HA -0.010 4.631 4.640 0.002 0.000 0.226 103 D C 0.206 176.603 176.300 0.161 0.000 0.990 103 D CA 0.806 54.920 54.000 0.189 0.000 0.902 103 D CB 0.344 41.231 40.800 0.145 0.000 1.038 103 D HN 0.545 nan 8.370 nan 0.000 0.499 104 N N 0.161 118.991 118.700 0.216 0.000 2.365 104 N HA 0.100 4.841 4.740 0.002 0.000 0.257 104 N C -0.697 174.721 175.510 -0.152 0.000 1.287 104 N CA -0.023 53.059 53.050 0.053 0.000 0.882 104 N CB 1.126 39.622 38.487 0.015 0.000 1.250 104 N HN 0.196 nan 8.380 nan 0.000 0.507 105 H N -1.488 117.534 119.070 -0.079 0.000 2.990 105 H HA 0.293 4.850 4.556 0.001 0.000 0.343 105 H C 0.139 175.331 175.328 -0.226 0.000 1.270 105 H CA -0.680 55.214 56.048 -0.257 0.000 1.118 105 H CB 1.031 30.429 29.762 -0.606 0.000 1.861 105 H HN -0.008 nan 8.280 nan 0.000 0.544 106 c N 1.929 120.468 118.600 -0.102 0.000 3.592 106 c HA -0.056 4.515 4.570 0.002 0.000 0.281 106 c C 1.735 175.871 174.090 0.076 0.000 1.400 106 c CA 1.148 57.468 56.329 -0.016 0.000 2.104 106 c CB -2.618 39.890 42.510 -0.003 0.000 1.369 106 c HN 1.419 nan 8.230 nan 0.000 0.597 107 G N 0.568 109.395 108.800 0.043 0.000 2.337 107 G HA2 -0.363 3.598 3.960 0.002 0.000 0.290 107 G HA3 -0.363 3.598 3.960 0.002 0.000 0.290 107 G C 0.570 175.527 174.900 0.096 0.000 1.003 107 G CA 0.850 45.984 45.100 0.057 0.000 0.825 107 G HN 1.231 nan 8.290 nan 0.000 0.509 108 R N -1.521 119.062 120.500 0.138 0.000 3.416 108 R HA -0.215 4.126 4.340 0.002 0.000 0.263 108 R C 0.960 177.370 176.300 0.184 0.000 1.053 108 R CA 1.511 57.722 56.100 0.185 0.000 0.705 108 R CB -1.621 28.751 30.300 0.120 0.000 1.124 108 R HN 0.987 nan 8.270 nan 0.000 0.444 109 E N 0.067 120.409 120.200 0.237 0.000 2.312 109 E HA 0.230 4.581 4.350 0.002 0.000 0.259 109 E C -0.452 176.248 176.600 0.167 0.000 1.122 109 E CA -1.001 55.512 56.400 0.187 0.000 0.922 109 E CB 0.676 30.490 29.700 0.189 0.000 1.109 109 E HN 0.153 nan 8.360 nan 0.000 0.442 110 Q N 1.029 120.885 119.800 0.093 0.000 2.352 110 Q HA 0.163 4.504 4.340 0.002 0.000 0.260 110 Q C -0.066 175.940 176.000 0.009 0.000 0.976 110 Q CA -0.164 55.652 55.803 0.021 0.000 0.881 110 Q CB 0.818 29.570 28.738 0.024 0.000 1.235 110 Q HN 0.324 nan 8.270 nan 0.000 0.419 111 R N 1.214 121.640 120.500 -0.123 0.000 2.893 111 R HA 0.249 4.590 4.340 0.002 0.000 0.279 111 R C 0.161 176.528 176.300 0.112 0.000 1.076 111 R CA 0.199 56.256 56.100 -0.073 0.000 1.203 111 R CB 0.434 30.630 30.300 -0.174 0.000 1.137 111 R HN 0.533 nan 8.270 nan 0.000 0.541 112 R N -0.721 119.938 120.500 0.265 0.000 2.643 112 R HA 0.478 4.819 4.340 0.002 0.000 0.269 112 R C -2.078 174.460 176.300 0.397 0.000 1.037 112 R CA -0.497 55.779 56.100 0.294 0.000 0.894 112 R CB 2.072 32.556 30.300 0.306 0.000 1.238 112 R HN 0.694 nan 8.270 nan 0.000 0.459 113 A N 3.018 126.041 122.820 0.338 0.000 2.318 113 A HA 0.608 4.929 4.320 0.002 0.000 0.317 113 A C -1.233 176.520 177.584 0.281 0.000 1.159 113 A CA -0.574 51.689 52.037 0.376 0.000 0.799 113 A CB 1.738 20.891 19.000 0.255 0.000 1.194 113 A HN 0.329 nan 8.150 nan 0.000 0.479 114 V N 3.672 123.805 119.914 0.365 0.000 2.376 114 V HA 0.400 4.521 4.120 0.002 0.000 0.287 114 V C -0.516 175.688 176.094 0.184 0.000 1.015 114 V CA -0.440 61.983 62.300 0.205 0.000 0.834 114 V CB 1.448 33.393 31.823 0.204 0.000 1.001 114 V HN 0.647 nan 8.190 nan 0.000 0.428 115 V N 6.176 126.089 119.914 -0.002 0.000 2.384 115 V HA 0.471 4.592 4.120 0.002 0.000 0.287 115 V C -0.040 176.018 176.094 -0.061 0.000 1.020 115 V CA -0.549 61.712 62.300 -0.064 0.000 0.850 115 V CB 1.610 33.228 31.823 -0.343 0.000 0.987 115 V HN 0.891 nan 8.190 nan 0.000 0.436 116 M N 7.273 126.854 119.600 -0.033 0.000 2.080 116 M HA 0.546 5.027 4.480 0.002 0.000 0.350 116 M C -0.929 175.370 176.300 -0.001 0.000 1.173 116 M CA 0.231 55.512 55.300 -0.032 0.000 1.052 116 M CB 0.396 32.956 32.600 -0.067 0.000 1.577 116 M HN 0.527 nan 8.290 nan 0.000 0.455 117 I N 4.396 124.988 120.570 0.038 0.000 2.330 117 I HA 0.305 4.476 4.170 0.002 0.000 0.286 117 I C -0.169 176.002 176.117 0.090 0.000 1.025 117 I CA -0.360 60.967 61.300 0.044 0.000 1.197 117 I CB 0.996 39.014 38.000 0.029 0.000 1.358 117 I HN 0.638 nan 8.210 nan 0.000 0.467 118 S N 4.496 120.237 115.700 0.068 0.000 2.616 118 S HA 0.227 4.698 4.470 0.002 0.000 0.277 118 S C -0.106 174.524 174.600 0.051 0.000 1.234 118 S CA -0.646 57.607 58.200 0.088 0.000 1.028 118 S CB 1.550 64.781 63.200 0.051 0.000 0.988 118 S HN 0.784 nan 8.310 nan 0.000 0.522 119 c N 3.393 122.023 118.600 0.051 0.000 2.652 119 c HA 0.521 5.092 4.570 0.002 0.000 0.412 119 c C -0.096 173.982 174.090 -0.020 0.000 1.294 119 c CA -0.315 56.021 56.329 0.011 0.000 2.127 119 c CB -0.652 41.862 42.510 0.006 0.000 2.691 119 c HN 0.866 nan 8.230 nan 0.000 0.615 120 N N 3.528 122.202 118.700 -0.043 0.000 2.697 120 N HA 0.217 4.958 4.740 0.002 0.000 0.271 120 N C 0.519 175.966 175.510 -0.106 0.000 1.149 120 N CA -0.523 52.468 53.050 -0.099 0.000 0.939 120 N CB 0.949 39.401 38.487 -0.059 0.000 1.534 120 N HN 0.774 nan 8.380 nan 0.000 0.556 121 R N 1.778 122.163 120.500 -0.193 0.000 2.096 121 R HA -0.082 4.259 4.340 0.002 0.000 0.235 121 R C 0.904 177.234 176.300 0.049 0.000 1.127 121 R CA 1.419 57.468 56.100 -0.086 0.000 0.968 121 R CB -0.568 29.686 30.300 -0.076 0.000 0.861 121 R HN 0.697 nan 8.270 nan 0.000 0.440 122 H N -0.755 118.331 119.070 0.025 0.000 2.521 122 H HA 0.030 4.587 4.556 0.001 0.000 0.286 122 H C 0.568 175.916 175.328 0.035 0.000 1.034 122 H CA 0.650 56.715 56.048 0.028 0.000 1.278 122 H CB 0.260 30.038 29.762 0.028 0.000 1.386 122 H HN 0.025 nan 8.280 nan 0.000 0.567 123 T N -0.525 114.108 114.554 0.131 0.000 2.909 123 T HA 0.205 4.556 4.350 0.002 0.000 0.299 123 T C 0.420 175.169 174.700 0.081 0.000 1.073 123 T CA -0.784 61.379 62.100 0.105 0.000 0.999 123 T CB 1.848 70.781 68.868 0.108 0.000 1.098 123 T HN 0.074 nan 8.240 nan 0.000 0.477 124 L N 3.574 124.850 121.223 0.088 0.000 2.240 124 L HA 0.699 5.040 4.340 0.002 0.000 0.211 124 L C 0.518 177.450 176.870 0.104 0.000 1.106 124 L CA 1.446 56.336 54.840 0.084 0.000 0.793 124 L CB -0.327 41.783 42.059 0.085 0.000 0.927 124 L HN 0.860 nan 8.230 nan 0.000 0.446 125 A N -0.904 121.996 122.820 0.134 0.000 2.562 125 A HA 0.545 4.866 4.320 0.002 0.000 0.305 125 A C -1.521 176.175 177.584 0.187 0.000 1.059 125 A CA -0.306 51.809 52.037 0.129 0.000 0.835 125 A CB 0.267 19.407 19.000 0.233 0.000 1.299 125 A HN 0.145 nan 8.150 nan 0.000 0.392 126 D N 1.027 121.491 120.400 0.106 0.000 2.807 126 D HA 0.485 5.126 4.640 0.002 0.000 0.279 126 D C -0.332 176.046 176.300 0.130 0.000 1.247 126 D CA 0.386 54.485 54.000 0.164 0.000 0.749 126 D CB 0.644 41.535 40.800 0.152 0.000 1.264 126 D HN 0.630 nan 8.370 nan 0.000 0.421 127 N N 0.245 119.044 118.700 0.166 0.000 2.815 127 N HA -0.224 4.517 4.740 0.002 0.000 0.248 127 N C -0.818 174.775 175.510 0.140 0.000 1.110 127 N CA 0.398 53.526 53.050 0.130 0.000 0.699 127 N CB -1.807 36.726 38.487 0.076 0.000 1.040 127 N HN 0.344 nan 8.380 nan 0.000 0.555 128 F N 1.964 121.956 119.950 0.072 0.000 2.506 128 F HA 0.335 4.862 4.527 0.001 0.000 0.371 128 F C 0.245 176.111 175.800 0.109 0.000 1.078 128 F CA -0.080 57.962 58.000 0.071 0.000 1.195 128 F CB 0.368 39.453 39.000 0.141 0.000 1.099 128 F HN -0.009 nan 8.300 nan 0.000 0.548 129 N N 6.409 124.767 118.700 -0.570 0.000 2.331 129 N HA 0.357 5.098 4.740 0.002 0.000 0.280 129 N C -2.981 172.223 175.510 -0.509 0.000 1.155 129 N CA -1.474 51.313 53.050 -0.439 0.000 0.822 129 N CB 2.554 40.934 38.487 -0.178 0.000 1.619 129 N HN 0.219 nan 8.380 nan 0.000 0.476 130 P HA 0.215 nan 4.420 nan 0.000 0.275 130 P C 0.363 177.392 177.300 -0.451 0.000 1.228 130 P CA -0.326 62.406 63.100 -0.613 0.000 0.786 130 P CB 1.411 32.751 31.700 -0.600 0.000 0.927 131 V N 0.305 119.908 119.914 -0.519 0.000 2.854 131 V HA 0.151 4.272 4.120 0.002 0.000 0.236 131 V C 0.737 176.642 176.094 -0.314 0.000 1.157 131 V CA 1.431 63.534 62.300 -0.329 0.000 1.187 131 V CB 0.123 31.784 31.823 -0.270 0.000 0.949 131 V HN 0.827 nan 8.190 nan 0.000 0.488 132 S N -1.114 114.338 115.700 -0.414 0.000 2.663 132 S HA 0.435 4.906 4.470 0.002 0.000 0.264 132 S C -1.458 172.854 174.600 -0.479 0.000 1.112 132 S CA -0.745 57.237 58.200 -0.364 0.000 0.823 132 S CB 2.341 65.368 63.200 -0.288 0.000 1.111 132 S HN 0.279 nan 8.310 nan 0.000 0.476 133 E N 0.186 120.105 120.200 -0.469 0.000 2.241 133 E HA 0.416 4.767 4.350 0.002 0.000 0.263 133 E C -1.584 174.663 176.600 -0.589 0.000 0.882 133 E CA -0.284 55.724 56.400 -0.654 0.000 0.769 133 E CB 1.695 30.976 29.700 -0.698 0.000 1.185 133 E HN 0.599 nan 8.360 nan 0.000 0.415 134 E N 4.522 124.272 120.200 -0.750 0.000 1.986 134 E HA 0.097 4.448 4.350 0.002 0.000 0.264 134 E C 0.046 176.409 176.600 -0.394 0.000 1.023 134 E CA -0.195 55.856 56.400 -0.581 0.000 0.834 134 E CB 0.177 29.380 29.700 -0.828 0.000 1.111 134 E HN 0.530 nan 8.360 nan 0.000 0.417 135 R N 2.495 122.802 120.500 -0.322 0.000 2.546 135 R HA 0.325 4.666 4.340 0.002 0.000 0.320 135 R C 0.646 176.856 176.300 -0.150 0.000 1.021 135 R CA 0.035 55.947 56.100 -0.315 0.000 1.088 135 R CB 0.445 30.462 30.300 -0.472 0.000 1.278 135 R HN 0.339 nan 8.270 nan 0.000 0.557 136 G N 1.159 109.889 108.800 -0.116 0.000 3.702 136 G HA2 0.178 4.139 3.960 0.002 0.000 0.288 136 G HA3 0.178 4.139 3.960 0.002 0.000 0.288 136 G C -0.540 174.332 174.900 -0.048 0.000 1.193 136 G CA -0.414 44.648 45.100 -0.064 0.000 0.952 136 G HN 0.136 nan 8.290 nan 0.000 0.544 137 K N -0.388 119.987 120.400 -0.041 0.000 2.385 137 K HA 0.351 4.672 4.320 0.002 0.000 0.248 137 K C 1.247 177.843 176.600 -0.007 0.000 0.955 137 K CA -0.849 55.432 56.287 -0.009 0.000 0.816 137 K CB 2.610 35.127 32.500 0.029 0.000 1.250 137 K HN -0.077 nan 8.250 nan 0.000 0.434 138 V N -1.123 118.791 119.914 0.001 0.000 2.720 138 V HA -0.221 3.900 4.120 0.002 0.000 0.256 138 V C 0.404 176.515 176.094 0.029 0.000 1.082 138 V CA 1.326 63.629 62.300 0.005 0.000 1.101 138 V CB -1.361 30.466 31.823 0.006 0.000 0.693 138 V HN 0.931 nan 8.190 nan 0.000 0.479 139 Q N -2.656 117.171 119.800 0.046 0.000 2.804 139 Q HA 0.269 4.610 4.340 0.002 0.000 0.302 139 Q C -1.004 175.057 176.000 0.101 0.000 0.885 139 Q CA -0.307 55.541 55.803 0.075 0.000 0.759 139 Q CB 0.323 29.099 28.738 0.063 0.000 1.465 139 Q HN 0.081 nan 8.270 nan 0.000 0.432 140 D N -0.639 119.838 120.400 0.128 0.000 2.772 140 D HA -0.145 4.496 4.640 0.002 0.000 0.233 140 D C -0.434 176.031 176.300 0.274 0.000 1.143 140 D CA 0.891 54.984 54.000 0.155 0.000 0.700 140 D CB -1.716 39.141 40.800 0.096 0.000 1.076 140 D HN 0.603 nan 8.370 nan 0.000 0.430 141 c N 0.094 118.867 118.600 0.289 0.000 2.560 141 c HA 0.740 5.311 4.570 0.002 0.000 0.334 141 c C 0.519 174.938 174.090 0.548 0.000 1.404 141 c CA -0.306 56.219 56.329 0.325 0.000 2.410 141 c CB 0.057 42.676 42.510 0.181 0.000 2.268 141 c HN 0.419 nan 8.230 nan 0.000 0.673 142 F N -2.227 117.779 119.950 0.093 0.000 2.793 142 F HA 0.521 5.049 4.527 0.001 0.000 0.316 142 F C -1.907 173.919 175.800 0.043 0.000 1.147 142 F CA -1.627 56.463 58.000 0.150 0.000 0.930 142 F CB 0.097 39.171 39.000 0.123 0.000 1.277 142 F HN 0.458 nan 8.300 nan 0.000 0.443 143 Y N 2.052 122.431 120.300 0.131 0.000 2.360 143 Y HA 0.722 5.273 4.550 0.001 0.000 0.337 143 Y C -0.540 175.316 175.900 -0.074 0.000 1.039 143 Y CA -0.972 57.068 58.100 -0.099 0.000 1.109 143 Y CB 1.876 40.406 38.460 0.116 0.000 1.201 143 Y HN 0.752 nan 8.280 nan 0.000 0.458 144 L N 4.442 125.448 121.223 -0.360 0.000 2.341 144 L HA 0.719 5.060 4.340 0.002 0.000 0.278 144 L C -1.859 174.604 176.870 -0.678 0.000 1.005 144 L CA -0.612 54.094 54.840 -0.223 0.000 0.818 144 L CB 0.462 42.474 42.059 -0.078 0.000 1.259 144 L HN 0.396 nan 8.230 nan 0.000 0.418 145 F N 1.898 121.753 119.950 -0.159 0.000 2.603 145 F HA 0.669 5.196 4.527 0.001 0.000 0.317 145 F C -0.154 175.498 175.800 -0.246 0.000 1.066 145 F CA -0.745 57.070 58.000 -0.308 0.000 0.941 145 F CB 1.902 40.654 39.000 -0.413 0.000 1.291 145 F HN 0.391 nan 8.300 nan 0.000 0.472 146 E N 1.938 122.080 120.200 -0.097 0.000 2.317 146 E HA 0.707 5.058 4.350 0.002 0.000 0.270 146 E C -1.257 175.317 176.600 -0.044 0.000 0.885 146 E CA -1.048 55.311 56.400 -0.068 0.000 0.760 146 E CB 3.413 33.064 29.700 -0.082 0.000 1.227 146 E HN 0.639 nan 8.360 nan 0.000 0.434 147 M N 1.535 121.137 119.600 0.003 0.000 2.534 147 M HA 0.307 4.788 4.480 0.002 0.000 0.280 147 M C -2.087 174.219 176.300 0.011 0.000 1.217 147 M CA -0.660 54.661 55.300 0.034 0.000 0.893 147 M CB 2.322 34.965 32.600 0.071 0.000 1.730 147 M HN 0.409 nan 8.290 nan 0.000 0.483 148 D N 1.880 122.288 120.400 0.014 0.000 2.229 148 D HA 0.653 5.294 4.640 0.002 0.000 0.249 148 D C -1.214 175.090 176.300 0.007 0.000 1.027 148 D CA 0.173 54.181 54.000 0.014 0.000 0.923 148 D CB 2.070 42.885 40.800 0.024 0.000 1.174 148 D HN 0.543 nan 8.370 nan 0.000 0.443 149 S N -0.802 114.904 115.700 0.010 0.000 2.579 149 S HA 0.131 4.602 4.470 0.002 0.000 0.290 149 S C 0.629 175.235 174.600 0.011 0.000 1.123 149 S CA -0.435 57.774 58.200 0.016 0.000 0.894 149 S CB 0.916 64.122 63.200 0.009 0.000 1.095 149 S HN 0.322 nan 8.310 nan 0.000 0.450 150 S N 3.909 119.619 115.700 0.017 0.000 2.453 150 S HA 0.034 4.505 4.470 0.002 0.000 0.231 150 S C 1.571 176.172 174.600 0.001 0.000 1.005 150 S CA 0.518 58.722 58.200 0.007 0.000 0.949 150 S CB -0.607 62.605 63.200 0.020 0.000 0.774 150 S HN 0.707 nan 8.310 nan 0.000 0.510 151 L N 0.680 121.907 121.223 0.006 0.000 2.551 151 L HA 0.199 4.540 4.340 0.002 0.000 0.228 151 L C 2.367 179.227 176.870 -0.017 0.000 1.153 151 L CA 0.701 55.539 54.840 -0.003 0.000 0.851 151 L CB -0.520 41.543 42.059 0.006 0.000 0.959 151 L HN 0.469 nan 8.230 nan 0.000 0.451 152 A N -1.314 121.498 122.820 -0.014 0.000 2.345 152 A HA 0.170 4.491 4.320 0.002 0.000 0.225 152 A C 0.679 178.242 177.584 -0.034 0.000 1.243 152 A CA -0.305 51.717 52.037 -0.025 0.000 0.875 152 A CB -0.435 18.569 19.000 0.006 0.000 0.929 152 A HN 0.385 nan 8.150 nan 0.000 0.502 153 c N -0.596 117.987 118.600 -0.029 0.000 2.364 153 c HA 0.828 5.399 4.570 0.002 0.000 0.356 153 c C 0.774 174.841 174.090 -0.038 0.000 1.201 153 c CA -0.340 55.972 56.329 -0.029 0.000 2.227 153 c CB 1.121 43.618 42.510 -0.022 0.000 2.387 153 c HN 0.455 nan 8.230 nan 0.000 0.546 154 S N 0.000 115.678 115.700 -0.037 0.000 2.498 154 S HA 0.000 4.471 4.470 0.002 0.000 0.327 154 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 154 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517