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 2v1o_1_D DATA FIRST_RESID 14 DATA SEQUENCE AMRIMRPDDA NVAGNVHGGT ILKMIEEAGA IISTRHCNSQ NGERCVAALA DATA SEQUENCE RVERTDFLSP MCIGEVAHVS AEITYTSKHS VEVQVHVMSE NILTGTKKLT DATA SEQUENCE NKATLWYVPL SLKNVDKVLE VPPIVYLRQE QEEEGRKRYE AQKLERME 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.560 177.584 -0.039 0.000 1.274 14 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 14 A CB 0.000 19.002 19.000 0.003 0.000 0.831 15 M N 1.932 121.480 119.600 -0.087 0.000 2.183 15 M HA 0.606 5.084 4.480 -0.003 0.000 0.277 15 M C -0.939 175.278 176.300 -0.138 0.000 0.995 15 M CA -0.323 54.856 55.300 -0.202 0.000 0.969 15 M CB 1.703 34.120 32.600 -0.305 0.000 1.659 15 M HN 0.856 nan 8.290 nan 0.000 0.462 16 R N 4.592 125.018 120.500 -0.124 0.000 2.621 16 R HA 0.627 4.965 4.340 -0.003 0.000 0.284 16 R C -1.554 174.710 176.300 -0.060 0.000 0.998 16 R CA -0.557 55.502 56.100 -0.068 0.000 0.895 16 R CB 1.667 31.947 30.300 -0.034 0.000 1.195 16 R HN 0.768 nan 8.270 nan 0.000 0.450 17 I N 5.007 125.552 120.570 -0.042 0.000 2.556 17 I HA 0.070 4.238 4.170 -0.003 0.000 0.284 17 I C 0.479 176.588 176.117 -0.012 0.000 1.114 17 I CA 0.072 61.357 61.300 -0.025 0.000 1.418 17 I CB 0.844 38.834 38.000 -0.017 0.000 1.394 17 I HN 0.437 nan 8.210 nan 0.000 0.552 18 M N 6.987 126.583 119.600 -0.006 0.000 2.200 18 M HA 0.284 4.763 4.480 -0.003 0.000 0.355 18 M C 0.069 176.369 176.300 -0.001 0.000 1.283 18 M CA 0.409 55.709 55.300 -0.000 0.000 1.124 18 M CB 0.267 32.867 32.600 0.001 0.000 1.625 18 M HN 0.528 nan 8.290 nan 0.000 0.463 19 R N 3.109 123.610 120.500 0.003 0.000 2.828 19 R HA 0.407 4.745 4.340 -0.003 0.000 0.264 19 R C -1.690 174.613 176.300 0.004 0.000 1.022 19 R CA -1.730 54.372 56.100 0.003 0.000 1.021 19 R CB 0.257 30.561 30.300 0.007 0.000 1.163 19 R HN 0.289 nan 8.270 nan 0.000 0.494 20 P HA -0.178 nan 4.420 nan 0.000 0.216 20 P C 0.162 177.473 177.300 0.019 0.000 1.154 20 P CA 1.413 64.515 63.100 0.003 0.000 0.865 20 P CB 0.188 31.891 31.700 0.005 0.000 0.789 21 D N -1.430 118.989 120.400 0.031 0.000 2.350 21 D HA -0.095 4.543 4.640 -0.003 0.000 0.216 21 D C 1.107 177.464 176.300 0.095 0.000 0.968 21 D CA 0.784 54.817 54.000 0.055 0.000 0.894 21 D CB -0.582 40.240 40.800 0.037 0.000 0.909 21 D HN 0.175 nan 8.370 nan 0.000 0.520 22 D N -0.302 120.141 120.400 0.072 0.000 2.355 22 D HA 0.121 4.759 4.640 -0.003 0.000 0.218 22 D C 0.466 176.812 176.300 0.078 0.000 1.004 22 D CA 0.300 54.357 54.000 0.095 0.000 0.880 22 D CB 0.412 41.236 40.800 0.040 0.000 0.911 22 D HN 0.107 nan 8.370 nan 0.000 0.528 23 A N 0.738 123.537 122.820 -0.036 0.000 2.423 23 A HA 0.510 4.828 4.320 -0.003 0.000 0.304 23 A C 0.021 177.338 177.584 -0.446 0.000 1.104 23 A CA -0.854 50.988 52.037 -0.326 0.000 0.757 23 A CB 1.392 20.293 19.000 -0.166 0.000 1.313 23 A HN 0.079 nan 8.150 nan 0.000 0.423 24 N N -0.343 117.966 118.700 -0.651 0.000 2.322 24 N HA 0.201 4.939 4.740 -0.003 0.000 0.270 24 N C 1.091 176.542 175.510 -0.099 0.000 1.286 24 N CA 0.245 53.128 53.050 -0.278 0.000 0.948 24 N CB -0.298 38.065 38.487 -0.207 0.000 1.164 24 N HN 0.906 nan 8.380 nan 0.000 0.551 25 V N -4.406 115.491 119.914 -0.028 0.000 2.688 25 V HA -0.067 4.051 4.120 -0.003 0.000 0.256 25 V C 1.837 177.913 176.094 -0.030 0.000 1.084 25 V CA 1.775 64.065 62.300 -0.017 0.000 1.103 25 V CB -1.741 30.083 31.823 0.001 0.000 0.688 25 V HN 0.761 nan 8.190 nan 0.000 0.480 26 A N 0.033 122.825 122.820 -0.046 0.000 2.208 26 A HA 0.456 4.774 4.320 -0.003 0.000 0.209 26 A C 2.149 179.703 177.584 -0.051 0.000 1.161 26 A CA 1.069 53.080 52.037 -0.043 0.000 0.782 26 A CB -0.651 18.323 19.000 -0.042 0.000 0.816 26 A HN 1.702 nan 8.150 nan 0.000 0.477 27 G N -0.800 107.959 108.800 -0.069 0.000 2.157 27 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.248 27 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.248 27 G C -0.123 174.728 174.900 -0.082 0.000 0.979 27 G CA 0.153 45.214 45.100 -0.065 0.000 0.650 27 G HN 0.634 nan 8.290 nan 0.000 0.529 28 N N -0.081 118.551 118.700 -0.114 0.000 2.438 28 N HA 0.493 5.231 4.740 -0.003 0.000 0.282 28 N C 0.365 175.755 175.510 -0.201 0.000 1.037 28 N CA -0.743 52.236 53.050 -0.120 0.000 0.942 28 N CB 2.124 40.554 38.487 -0.096 0.000 1.136 28 N HN 0.067 nan 8.380 nan 0.000 0.481 29 V N 3.001 122.830 119.914 -0.141 0.000 2.694 29 V HA -0.100 4.018 4.120 -0.003 0.000 0.306 29 V C 0.684 176.671 176.094 -0.178 0.000 1.054 29 V CA 0.192 62.406 62.300 -0.144 0.000 1.161 29 V CB -0.223 31.572 31.823 -0.047 0.000 0.916 29 V HN 0.644 nan 8.190 nan 0.000 0.490 30 H N 3.684 122.713 119.070 -0.068 0.000 2.815 30 H HA 0.045 4.599 4.556 -0.003 0.000 0.350 30 H C 1.417 176.644 175.328 -0.169 0.000 1.080 30 H CA 0.696 56.681 56.048 -0.104 0.000 1.433 30 H CB 0.909 30.627 29.762 -0.074 0.000 1.432 30 H HN 0.822 nan 8.280 nan 0.000 0.592 31 G N 2.691 111.395 108.800 -0.161 0.000 2.469 31 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.219 31 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.219 31 G C 1.808 176.597 174.900 -0.184 0.000 1.150 31 G CA 0.791 45.628 45.100 -0.438 0.000 0.763 31 G HN 0.707 nan 8.290 nan 0.000 0.561 32 G N 0.001 108.761 108.800 -0.067 0.000 2.442 32 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.219 32 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.219 32 G C 1.835 176.744 174.900 0.016 0.000 1.141 32 G CA 1.775 46.861 45.100 -0.023 0.000 0.763 32 G HN 0.407 nan 8.290 nan 0.000 0.554 33 T N 1.522 116.100 114.554 0.040 0.000 2.708 33 T HA -0.066 4.282 4.350 -0.003 0.000 0.266 33 T C 2.358 177.096 174.700 0.063 0.000 1.037 33 T CA 0.908 63.041 62.100 0.055 0.000 1.146 33 T CB -0.081 68.833 68.868 0.077 0.000 0.865 33 T HN 0.087 nan 8.240 nan 0.000 0.435 34 I N 1.190 121.802 120.570 0.070 0.000 2.226 34 I HA -0.065 4.103 4.170 -0.003 0.000 0.245 34 I C 2.371 178.585 176.117 0.161 0.000 1.100 34 I CA 1.154 62.532 61.300 0.131 0.000 1.374 34 I CB -1.384 36.739 38.000 0.205 0.000 1.057 34 I HN 0.267 nan 8.210 nan 0.000 0.413 35 L N 0.461 121.779 121.223 0.159 0.000 2.042 35 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 35 L C 2.653 179.589 176.870 0.110 0.000 1.076 35 L CA 1.571 56.507 54.840 0.160 0.000 0.749 35 L CB -0.632 41.511 42.059 0.140 0.000 0.893 35 L HN 0.251 nan 8.230 nan 0.000 0.432 36 K N 0.190 120.640 120.400 0.082 0.000 2.026 36 K HA -0.202 4.116 4.320 -0.003 0.000 0.208 36 K C 2.198 178.844 176.600 0.075 0.000 1.048 36 K CA 1.542 57.870 56.287 0.070 0.000 0.929 36 K CB -0.066 32.464 32.500 0.050 0.000 0.713 36 K HN 0.192 nan 8.250 nan 0.000 0.439 37 M N 0.470 120.115 119.600 0.076 0.000 2.117 37 M HA -0.156 4.322 4.480 -0.003 0.000 0.262 37 M C 2.127 178.475 176.300 0.081 0.000 1.065 37 M CA 1.453 56.795 55.300 0.070 0.000 1.114 37 M CB -0.242 32.397 32.600 0.066 0.000 1.361 37 M HN 0.177 nan 8.290 nan 0.000 0.408 38 I N -0.254 120.376 120.570 0.099 0.000 2.163 38 I HA -0.291 3.877 4.170 -0.003 0.000 0.243 38 I C 2.681 178.870 176.117 0.120 0.000 1.085 38 I CA 1.270 62.632 61.300 0.103 0.000 1.347 38 I CB -0.513 37.551 38.000 0.107 0.000 1.044 38 I HN 0.338 nan 8.210 nan 0.000 0.408 39 E N 1.092 121.371 120.200 0.132 0.000 2.106 39 E HA -0.221 4.127 4.350 -0.003 0.000 0.192 39 E C 1.963 178.662 176.600 0.164 0.000 0.984 39 E CA 1.292 57.803 56.400 0.185 0.000 0.806 39 E CB 0.048 29.840 29.700 0.153 0.000 0.750 39 E HN 0.524 nan 8.360 nan 0.000 0.458 40 E N 0.286 120.546 120.200 0.100 0.000 2.058 40 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 40 E C 2.062 178.681 176.600 0.031 0.000 0.997 40 E CA 1.274 57.710 56.400 0.060 0.000 0.801 40 E CB -0.175 29.552 29.700 0.045 0.000 0.746 40 E HN 0.277 nan 8.360 nan 0.000 0.450 41 A N 1.103 123.946 122.820 0.039 0.000 1.902 41 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 41 A C 2.445 180.015 177.584 -0.024 0.000 1.181 41 A CA 1.802 53.848 52.037 0.014 0.000 0.623 41 A CB -1.189 17.833 19.000 0.036 0.000 0.818 41 A HN 0.374 nan 8.150 nan 0.000 0.443 42 G N -0.648 108.162 108.800 0.016 0.000 2.418 42 G HA2 0.029 3.987 3.960 -0.003 0.000 0.217 42 G HA3 0.029 3.987 3.960 -0.003 0.000 0.217 42 G C 1.739 176.301 174.900 -0.564 0.000 1.158 42 G CA 1.420 46.472 45.100 -0.081 0.000 0.771 42 G HN 0.789 nan 8.290 nan 0.000 0.545 43 A N 0.782 123.391 122.820 -0.352 0.000 1.877 43 A HA 0.035 4.353 4.320 -0.003 0.000 0.216 43 A C 2.405 179.835 177.584 -0.258 0.000 1.186 43 A CA 1.319 53.136 52.037 -0.366 0.000 0.620 43 A CB -0.372 18.600 19.000 -0.046 0.000 0.822 43 A HN 0.371 nan 8.150 nan 0.000 0.443 44 I N -0.739 119.741 120.570 -0.150 0.000 2.142 44 I HA -0.242 3.926 4.170 -0.003 0.000 0.240 44 I C 2.443 178.491 176.117 -0.114 0.000 1.078 44 I CA 1.644 62.885 61.300 -0.099 0.000 1.343 44 I CB -0.226 37.739 38.000 -0.057 0.000 1.046 44 I HN 0.398 nan 8.210 nan 0.000 0.405 45 I N 0.378 120.867 120.570 -0.136 0.000 2.315 45 I HA -0.303 3.865 4.170 -0.003 0.000 0.248 45 I C 2.731 178.777 176.117 -0.118 0.000 1.117 45 I CA 1.747 62.980 61.300 -0.111 0.000 1.404 45 I CB 0.025 37.963 38.000 -0.103 0.000 1.071 45 I HN 0.335 nan 8.210 nan 0.000 0.419 46 S N -0.953 114.611 115.700 -0.227 0.000 2.371 46 S HA -0.153 4.316 4.470 -0.003 0.000 0.224 46 S C 1.913 176.463 174.600 -0.083 0.000 1.029 46 S CA 1.509 59.596 58.200 -0.188 0.000 0.978 46 S CB -0.884 62.063 63.200 -0.423 0.000 0.833 46 S HN 0.396 nan 8.310 nan 0.000 0.466 47 T N 2.278 116.759 114.554 -0.121 0.000 2.708 47 T HA -0.058 4.290 4.350 -0.003 0.000 0.266 47 T C 1.928 176.608 174.700 -0.034 0.000 1.037 47 T CA 1.465 63.531 62.100 -0.057 0.000 1.146 47 T CB -0.378 68.457 68.868 -0.056 0.000 0.865 47 T HN 0.453 nan 8.240 nan 0.000 0.435 48 R N 0.140 120.620 120.500 -0.034 0.000 2.083 48 R HA -0.184 4.154 4.340 -0.003 0.000 0.237 48 R C 2.428 178.722 176.300 -0.011 0.000 1.137 48 R CA 1.653 57.740 56.100 -0.023 0.000 0.951 48 R CB -0.511 29.777 30.300 -0.020 0.000 0.851 48 R HN 0.570 nan 8.270 nan 0.000 0.434 49 H N -0.205 118.820 119.070 -0.075 0.000 2.353 49 H HA -0.120 4.434 4.556 -0.003 0.000 0.300 49 H C 1.719 177.013 175.328 -0.058 0.000 1.090 49 H CA 1.903 57.907 56.048 -0.073 0.000 1.327 49 H CB -0.050 29.658 29.762 -0.089 0.000 1.383 49 H HN 0.364 nan 8.280 nan 0.000 0.508 50 C N 1.317 120.558 119.300 -0.098 0.000 2.472 50 C HA 0.018 4.476 4.460 -0.003 0.000 0.278 50 C C 1.903 176.822 174.990 -0.118 0.000 1.447 50 C CA 0.272 59.221 59.018 -0.114 0.000 1.773 50 C CB -0.965 26.778 27.740 0.004 0.000 1.793 50 C HN 0.575 nan 8.230 nan 0.000 0.544 51 N N 0.533 119.168 118.700 -0.108 0.000 2.205 51 N HA -0.012 4.727 4.740 -0.003 0.000 0.201 51 N C 1.598 177.046 175.510 -0.103 0.000 1.128 51 N CA 0.559 53.558 53.050 -0.084 0.000 0.867 51 N CB 0.097 38.553 38.487 -0.051 0.000 0.996 51 N HN 0.627 nan 8.380 nan 0.000 0.503 52 S N -0.159 115.445 115.700 -0.161 0.000 2.555 52 S HA 0.033 4.501 4.470 -0.003 0.000 0.230 52 S C 1.185 175.713 174.600 -0.121 0.000 0.978 52 S CA 0.656 58.772 58.200 -0.140 0.000 0.934 52 S CB 0.198 63.293 63.200 -0.175 0.000 0.766 52 S HN 0.040 nan 8.310 nan 0.000 0.533 53 Q N 1.160 120.884 119.800 -0.127 0.000 2.157 53 Q HA 0.332 4.671 4.340 -0.003 0.000 0.229 53 Q C -0.446 175.515 176.000 -0.065 0.000 0.827 53 Q CA -0.149 55.598 55.803 -0.092 0.000 1.055 53 Q CB -0.467 28.210 28.738 -0.103 0.000 1.157 53 Q HN 0.724 nan 8.270 nan 0.000 0.482 54 N N 0.421 119.086 118.700 -0.059 0.000 2.721 54 N HA -0.194 4.544 4.740 -0.003 0.000 0.249 54 N C 0.484 175.973 175.510 -0.035 0.000 1.072 54 N CA 0.172 53.197 53.050 -0.041 0.000 0.710 54 N CB -0.559 37.909 38.487 -0.032 0.000 0.993 54 N HN 0.358 nan 8.380 nan 0.000 0.547 55 G N 0.607 109.382 108.800 -0.042 0.000 2.570 55 G HA2 0.121 4.079 3.960 -0.003 0.000 0.276 55 G HA3 0.121 4.079 3.960 -0.003 0.000 0.276 55 G C -0.041 174.847 174.900 -0.019 0.000 1.346 55 G CA -0.342 44.740 45.100 -0.029 0.000 1.034 55 G HN 0.392 nan 8.290 nan 0.000 0.512 56 E N -0.008 120.187 120.200 -0.008 0.000 2.529 56 E HA -0.011 4.337 4.350 -0.003 0.000 0.259 56 E C 0.157 176.755 176.600 -0.003 0.000 0.966 56 E CA -0.335 56.064 56.400 -0.002 0.000 0.937 56 E CB 0.420 30.124 29.700 0.007 0.000 0.923 56 E HN 0.130 nan 8.360 nan 0.000 0.468 57 R N 3.279 123.777 120.500 -0.003 0.000 2.522 57 R HA 0.089 4.427 4.340 -0.003 0.000 0.284 57 R C -0.132 176.170 176.300 0.004 0.000 1.032 57 R CA -0.026 56.072 56.100 -0.004 0.000 1.049 57 R CB -0.605 29.693 30.300 -0.003 0.000 0.956 57 R HN 0.628 nan 8.270 nan 0.000 0.422 58 C N -0.847 118.455 119.300 0.004 0.000 3.291 58 C HA 0.817 5.275 4.460 -0.003 0.000 0.316 58 C C -0.534 174.465 174.990 0.016 0.000 1.391 58 C CA -0.944 58.083 59.018 0.015 0.000 1.394 58 C CB 1.645 29.399 27.740 0.023 0.000 1.744 58 C HN 0.446 nan 8.230 nan 0.000 0.461 59 V N 1.383 121.314 119.914 0.030 0.000 2.709 59 V HA 0.760 4.879 4.120 -0.003 0.000 0.308 59 V C 0.549 176.681 176.094 0.062 0.000 1.062 59 V CA -0.016 62.304 62.300 0.033 0.000 0.901 59 V CB 1.696 33.538 31.823 0.033 0.000 1.003 59 V HN 1.453 nan 8.190 nan 0.000 0.425 60 A N 3.312 126.168 122.820 0.060 0.000 2.409 60 A HA 0.797 5.115 4.320 -0.003 0.000 0.262 60 A C 0.335 178.065 177.584 0.245 0.000 1.113 60 A CA 0.242 52.359 52.037 0.134 0.000 0.790 60 A CB 0.414 19.433 19.000 0.032 0.000 1.046 60 A HN 1.414 nan 8.150 nan 0.000 0.496 61 A N 2.308 125.300 122.820 0.287 0.000 2.324 61 A HA 0.608 4.926 4.320 -0.003 0.000 0.330 61 A C -0.339 177.385 177.584 0.234 0.000 1.165 61 A CA -0.628 51.558 52.037 0.249 0.000 0.813 61 A CB 0.621 19.701 19.000 0.133 0.000 1.197 61 A HN 1.321 nan 8.150 nan 0.000 0.484 62 L N 2.547 123.813 121.223 0.072 0.000 2.418 62 L HA 0.456 4.794 4.340 -0.003 0.000 0.274 62 L C 1.010 177.802 176.870 -0.129 0.000 1.135 62 L CA 1.077 55.737 54.840 -0.299 0.000 0.870 62 L CB 0.796 42.710 42.059 -0.242 0.000 1.154 62 L HN 0.809 nan 8.230 nan 0.000 0.462 63 A N 5.899 128.646 122.820 -0.122 0.000 1.993 63 A HA 0.303 4.621 4.320 -0.003 0.000 0.207 63 A C 0.955 178.532 177.584 -0.011 0.000 1.224 63 A CA 0.174 52.202 52.037 -0.015 0.000 0.749 63 A CB 0.127 19.158 19.000 0.051 0.000 0.884 63 A HN 0.678 nan 8.150 nan 0.000 0.467 64 R N -0.841 119.661 120.500 0.004 0.000 2.566 64 R HA 0.526 4.865 4.340 -0.003 0.000 0.271 64 R C -2.367 173.979 176.300 0.077 0.000 1.071 64 R CA -0.349 55.784 56.100 0.055 0.000 0.915 64 R CB 1.990 32.338 30.300 0.079 0.000 1.228 64 R HN 0.013 nan 8.270 nan 0.000 0.449 65 V N 4.132 124.081 119.914 0.058 0.000 2.384 65 V HA 0.317 4.435 4.120 -0.003 0.000 0.287 65 V C -0.018 176.127 176.094 0.084 0.000 1.020 65 V CA -0.828 61.509 62.300 0.063 0.000 0.850 65 V CB 1.491 33.337 31.823 0.040 0.000 0.987 65 V HN 0.725 nan 8.190 nan 0.000 0.436 66 E N 3.220 123.486 120.200 0.109 0.000 2.392 66 E HA 0.273 4.621 4.350 -0.003 0.000 0.256 66 E C 0.227 176.852 176.600 0.041 0.000 1.145 66 E CA -0.448 56.009 56.400 0.094 0.000 0.929 66 E CB 0.715 30.488 29.700 0.121 0.000 0.998 66 E HN 0.450 nan 8.360 nan 0.000 0.442 67 R N 0.351 120.869 120.500 0.029 0.000 2.566 67 R HA 0.020 4.358 4.340 -0.003 0.000 0.273 67 R C 0.391 176.675 176.300 -0.027 0.000 0.981 67 R CA 0.802 56.907 56.100 0.009 0.000 1.091 67 R CB 0.178 30.481 30.300 0.006 0.000 0.924 67 R HN 0.294 nan 8.270 nan 0.000 0.411 68 T N 1.775 116.300 114.554 -0.049 0.000 2.933 68 T HA 0.202 4.550 4.350 -0.003 0.000 0.305 68 T C -1.536 173.054 174.700 -0.184 0.000 1.092 68 T CA -0.956 61.051 62.100 -0.155 0.000 1.008 68 T CB 1.235 69.961 68.868 -0.237 0.000 1.102 68 T HN 0.406 nan 8.240 nan 0.000 0.469 69 D N 2.696 122.951 120.400 -0.242 0.000 2.256 69 D HA 0.390 5.028 4.640 -0.003 0.000 0.246 69 D C -0.770 175.333 176.300 -0.328 0.000 1.042 69 D CA -0.157 53.746 54.000 -0.161 0.000 0.841 69 D CB 1.186 41.944 40.800 -0.069 0.000 1.223 69 D HN 0.406 nan 8.370 nan 0.000 0.470 70 F N 1.689 121.642 119.950 0.005 0.000 2.391 70 F HA 0.214 4.739 4.527 -0.003 0.000 0.359 70 F C 1.534 177.337 175.800 0.006 0.000 1.122 70 F CA -0.528 57.476 58.000 0.007 0.000 1.120 70 F CB 0.940 39.948 39.000 0.013 0.000 1.142 70 F HN 0.183 nan 8.300 nan 0.000 0.483 71 L N 1.513 122.801 121.223 0.108 0.000 2.298 71 L HA 0.145 4.483 4.340 -0.003 0.000 0.209 71 L C 0.560 177.474 176.870 0.074 0.000 1.084 71 L CA 0.264 55.141 54.840 0.062 0.000 0.816 71 L CB -0.217 41.853 42.059 0.018 0.000 0.967 71 L HN 0.604 nan 8.230 nan 0.000 0.460 72 S N -1.064 114.693 115.700 0.095 0.000 2.541 72 S HA 0.634 5.102 4.470 -0.003 0.000 0.271 72 S C -2.864 171.786 174.600 0.083 0.000 1.133 72 S CA -1.236 57.007 58.200 0.073 0.000 0.876 72 S CB 1.883 65.115 63.200 0.053 0.000 1.105 72 S HN -0.167 nan 8.310 nan 0.000 0.470 73 P HA 0.364 nan 4.420 nan 0.000 0.276 73 P C -1.064 176.258 177.300 0.036 0.000 1.244 73 P CA -0.566 62.555 63.100 0.035 0.000 0.801 73 P CB 0.661 32.367 31.700 0.010 0.000 1.006 74 M N 1.087 120.701 119.600 0.023 0.000 2.465 74 M HA 0.428 4.906 4.480 -0.003 0.000 0.316 74 M C -1.365 174.933 176.300 -0.004 0.000 1.121 74 M CA -0.454 54.860 55.300 0.023 0.000 0.934 74 M CB 1.410 34.033 32.600 0.040 0.000 1.692 74 M HN 0.348 nan 8.290 nan 0.000 0.444 75 C N 3.458 122.757 119.300 -0.001 0.000 2.470 75 C HA 0.563 5.021 4.460 -0.003 0.000 0.341 75 C C 0.217 175.200 174.990 -0.012 0.000 1.190 75 C CA -1.109 57.901 59.018 -0.014 0.000 1.904 75 C CB 1.094 28.829 27.740 -0.008 0.000 2.354 75 C HN 0.854 nan 8.230 nan 0.000 0.509 76 I N 2.360 122.917 120.570 -0.021 0.000 2.906 76 I HA 0.247 4.416 4.170 -0.003 0.000 0.302 76 I C 1.471 177.585 176.117 -0.006 0.000 1.220 76 I CA 2.162 63.454 61.300 -0.015 0.000 1.441 76 I CB -0.148 37.841 38.000 -0.018 0.000 1.336 76 I HN 1.116 nan 8.210 nan 0.000 0.565 77 G N 3.909 112.708 108.800 -0.002 0.000 2.241 77 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.244 77 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.244 77 G C 0.173 175.077 174.900 0.006 0.000 0.998 77 G CA -0.279 44.821 45.100 0.001 0.000 0.621 77 G HN 0.641 nan 8.290 nan 0.000 0.519 78 E N -0.050 120.156 120.200 0.010 0.000 2.374 78 E HA 0.477 4.825 4.350 -0.003 0.000 0.260 78 E C -0.084 176.527 176.600 0.018 0.000 1.101 78 E CA -0.382 56.032 56.400 0.022 0.000 0.907 78 E CB 1.852 31.570 29.700 0.030 0.000 1.014 78 E HN 0.116 nan 8.360 nan 0.000 0.427 79 V N 1.985 121.917 119.914 0.030 0.000 2.350 79 V HA 0.306 4.424 4.120 -0.003 0.000 0.276 79 V C 0.009 176.106 176.094 0.005 0.000 1.028 79 V CA -0.636 61.653 62.300 -0.018 0.000 0.860 79 V CB 1.050 32.840 31.823 -0.056 0.000 0.990 79 V HN 0.719 nan 8.190 nan 0.000 0.453 80 A N 4.309 127.113 122.820 -0.027 0.000 2.354 80 A HA 0.549 4.867 4.320 -0.003 0.000 0.281 80 A C -0.349 177.199 177.584 -0.060 0.000 1.174 80 A CA -0.163 51.887 52.037 0.021 0.000 0.828 80 A CB -0.323 18.696 19.000 0.031 0.000 1.099 80 A HN 0.934 nan 8.150 nan 0.000 0.516 81 H N 0.843 119.935 119.070 0.036 0.000 2.519 81 H HA 0.514 5.068 4.556 -0.003 0.000 0.316 81 H C -0.628 174.725 175.328 0.043 0.000 1.065 81 H CA -0.192 55.875 56.048 0.032 0.000 1.264 81 H CB 1.534 31.311 29.762 0.025 0.000 1.413 81 H HN 0.340 nan 8.280 nan 0.000 0.465 82 V N 3.508 123.497 119.914 0.125 0.000 2.444 82 V HA 0.417 4.535 4.120 -0.003 0.000 0.294 82 V C -0.470 175.676 176.094 0.086 0.000 1.022 82 V CA -0.749 61.612 62.300 0.102 0.000 0.850 82 V CB 1.361 33.228 31.823 0.073 0.000 0.992 82 V HN 0.914 nan 8.190 nan 0.000 0.426 83 S N 3.481 119.236 115.700 0.092 0.000 2.526 83 S HA 0.961 5.429 4.470 -0.003 0.000 0.293 83 S C -0.515 174.124 174.600 0.064 0.000 1.092 83 S CA -0.460 57.774 58.200 0.056 0.000 0.980 83 S CB 2.266 65.479 63.200 0.022 0.000 1.048 83 S HN 1.297 nan 8.310 nan 0.000 0.483 84 A N 1.407 124.244 122.820 0.029 0.000 2.413 84 A HA 0.880 5.198 4.320 -0.003 0.000 0.307 84 A C -0.737 176.840 177.584 -0.011 0.000 1.087 84 A CA -0.689 51.363 52.037 0.024 0.000 0.750 84 A CB 1.684 20.688 19.000 0.007 0.000 1.296 84 A HN 0.954 nan 8.150 nan 0.000 0.423 85 E N 1.617 121.808 120.200 -0.016 0.000 2.304 85 E HA 0.483 4.831 4.350 -0.003 0.000 0.277 85 E C -1.568 174.984 176.600 -0.080 0.000 0.898 85 E CA -0.569 55.800 56.400 -0.052 0.000 0.764 85 E CB 1.383 31.059 29.700 -0.040 0.000 1.216 85 E HN 0.611 nan 8.360 nan 0.000 0.419 86 I N 4.112 124.600 120.570 -0.136 0.000 2.436 86 I HA 0.053 4.221 4.170 -0.003 0.000 0.289 86 I C 1.321 177.338 176.117 -0.167 0.000 1.083 86 I CA 0.333 61.518 61.300 -0.192 0.000 1.372 86 I CB 0.981 38.789 38.000 -0.319 0.000 1.408 86 I HN 0.671 nan 8.210 nan 0.000 0.516 87 T N 2.670 117.160 114.554 -0.105 0.000 3.001 87 T HA 0.143 4.491 4.350 -0.003 0.000 0.251 87 T C -0.121 174.693 174.700 0.190 0.000 1.040 87 T CA -0.037 62.069 62.100 0.011 0.000 0.985 87 T CB 0.128 69.004 68.868 0.014 0.000 1.011 87 T HN 0.462 nan 8.240 nan 0.000 0.509 88 Y N 1.509 121.760 120.300 -0.082 0.000 2.573 88 Y HA 0.460 5.009 4.550 -0.003 0.000 0.328 88 Y C -1.618 174.251 175.900 -0.051 0.000 1.170 88 Y CA -1.046 57.080 58.100 0.043 0.000 1.078 88 Y CB 1.689 40.191 38.460 0.069 0.000 1.341 88 Y HN 0.212 nan 8.280 nan 0.000 0.459 89 T N 0.996 115.111 114.554 -0.731 0.000 2.881 89 T HA 0.719 5.067 4.350 -0.003 0.000 0.290 89 T C -0.399 173.838 174.700 -0.773 0.000 1.000 89 T CA -0.237 61.562 62.100 -0.501 0.000 0.978 89 T CB 1.352 70.061 68.868 -0.266 0.000 0.997 89 T HN 0.850 nan 8.240 nan 0.000 0.443 90 S N 2.457 117.945 115.700 -0.353 0.000 2.647 90 S HA 0.439 4.907 4.470 -0.003 0.000 0.284 90 S C 1.362 175.819 174.600 -0.237 0.000 1.134 90 S CA -0.865 57.097 58.200 -0.398 0.000 1.027 90 S CB 1.099 63.876 63.200 -0.705 0.000 1.180 90 S HN 0.876 nan 8.310 nan 0.000 0.521 91 K N -0.169 120.099 120.400 -0.220 0.000 2.063 91 K HA -0.120 4.198 4.320 -0.003 0.000 0.208 91 K C 0.829 177.159 176.600 -0.450 0.000 1.048 91 K CA 1.591 57.680 56.287 -0.329 0.000 0.928 91 K CB -0.246 32.031 32.500 -0.371 0.000 0.713 91 K HN 0.719 nan 8.250 nan 0.000 0.442 92 H N -1.210 117.892 119.070 0.054 0.000 2.916 92 H HA 0.184 4.738 4.556 -0.003 0.000 0.262 92 H C -0.345 175.063 175.328 0.132 0.000 1.178 92 H CA 0.092 56.190 56.048 0.084 0.000 1.090 92 H CB 0.811 30.626 29.762 0.088 0.000 1.657 92 H HN 0.141 nan 8.280 nan 0.000 0.601 93 S N 0.138 115.976 115.700 0.229 0.000 2.588 93 S HA 0.625 5.093 4.470 -0.003 0.000 0.275 93 S C -0.781 173.993 174.600 0.290 0.000 1.130 93 S CA -0.660 57.735 58.200 0.324 0.000 0.855 93 S CB 2.757 66.237 63.200 0.467 0.000 1.116 93 S HN -0.083 nan 8.310 nan 0.000 0.472 94 V N 1.723 121.829 119.914 0.320 0.000 2.531 94 V HA 0.548 4.666 4.120 -0.003 0.000 0.301 94 V C -0.274 175.821 176.094 0.001 0.000 1.034 94 V CA -0.594 61.786 62.300 0.134 0.000 0.865 94 V CB 1.466 33.353 31.823 0.106 0.000 0.995 94 V HN 0.998 nan 8.190 nan 0.000 0.424 95 E N 3.390 123.393 120.200 -0.328 0.000 2.174 95 E HA 0.623 4.971 4.350 -0.003 0.000 0.282 95 E C -1.625 174.757 176.600 -0.364 0.000 0.992 95 E CA -0.375 55.544 56.400 -0.801 0.000 0.803 95 E CB 1.881 30.864 29.700 -1.195 0.000 1.090 95 E HN 0.504 nan 8.360 nan 0.000 0.396 96 V N 4.714 124.462 119.914 -0.276 0.000 2.588 96 V HA 0.242 4.360 4.120 -0.003 0.000 0.304 96 V C -0.496 175.545 176.094 -0.089 0.000 1.042 96 V CA -0.831 61.404 62.300 -0.107 0.000 0.877 96 V CB 1.768 33.610 31.823 0.031 0.000 0.996 96 V HN 0.714 nan 8.190 nan 0.000 0.425 97 Q N 2.835 122.607 119.800 -0.047 0.000 2.290 97 Q HA 0.680 5.018 4.340 -0.003 0.000 0.259 97 Q C -1.179 174.861 176.000 0.066 0.000 0.941 97 Q CA -0.535 55.267 55.803 -0.003 0.000 0.912 97 Q CB 2.529 31.288 28.738 0.036 0.000 1.244 97 Q HN 0.589 nan 8.270 nan 0.000 0.441 98 V N 3.054 122.993 119.914 0.043 0.000 2.495 98 V HA 0.336 4.454 4.120 -0.003 0.000 0.298 98 V C -0.498 175.631 176.094 0.057 0.000 1.031 98 V CA -0.785 61.567 62.300 0.086 0.000 0.871 98 V CB 1.581 33.440 31.823 0.059 0.000 0.988 98 V HN 0.762 nan 8.190 nan 0.000 0.432 99 H N 2.652 121.722 119.070 -0.000 0.000 2.469 99 H HA 0.639 5.193 4.556 -0.003 0.000 0.342 99 H C -1.156 174.187 175.328 0.025 0.000 1.115 99 H CA -0.638 55.410 56.048 0.000 0.000 1.204 99 H CB 2.551 32.311 29.762 -0.003 0.000 1.492 99 H HN 0.398 nan 8.280 nan 0.000 0.499 100 V N 4.778 124.763 119.914 0.118 0.000 2.448 100 V HA 0.259 4.377 4.120 -0.003 0.000 0.295 100 V C -0.014 176.149 176.094 0.116 0.000 1.025 100 V CA -0.552 61.819 62.300 0.119 0.000 0.859 100 V CB 1.895 33.784 31.823 0.110 0.000 0.988 100 V HN 0.696 nan 8.190 nan 0.000 0.431 101 M N 4.228 123.909 119.600 0.135 0.000 2.465 101 M HA 0.598 5.076 4.480 -0.003 0.000 0.316 101 M C -0.131 176.261 176.300 0.153 0.000 1.121 101 M CA -0.367 54.999 55.300 0.110 0.000 0.934 101 M CB 2.270 34.900 32.600 0.050 0.000 1.692 101 M HN 0.764 nan 8.290 nan 0.000 0.444 102 S N 2.731 118.501 115.700 0.117 0.000 2.508 102 S HA 0.482 4.950 4.470 -0.003 0.000 0.284 102 S C -0.817 173.856 174.600 0.122 0.000 1.192 102 S CA -0.739 57.536 58.200 0.125 0.000 1.070 102 S CB 1.607 64.857 63.200 0.083 0.000 1.004 102 S HN 0.785 nan 8.310 nan 0.000 0.493 103 E N 2.131 122.433 120.200 0.168 0.000 2.191 103 E HA 0.196 4.544 4.350 -0.003 0.000 0.263 103 E C -1.204 175.452 176.600 0.093 0.000 0.881 103 E CA -0.635 55.844 56.400 0.133 0.000 0.757 103 E CB 0.944 30.785 29.700 0.235 0.000 1.147 103 E HN 0.707 nan 8.360 nan 0.000 0.414 104 N N 5.566 124.301 118.700 0.058 0.000 2.406 104 N HA 0.091 4.829 4.740 -0.003 0.000 0.251 104 N C 0.934 176.468 175.510 0.040 0.000 1.069 104 N CA -0.122 52.953 53.050 0.041 0.000 0.947 104 N CB 0.665 39.169 38.487 0.028 0.000 1.111 104 N HN 0.648 nan 8.380 nan 0.000 0.497 105 I N 1.265 121.859 120.570 0.039 0.000 3.564 105 I HA 0.003 4.172 4.170 -0.003 0.000 0.294 105 I C 0.883 177.014 176.117 0.023 0.000 1.289 105 I CA 0.179 61.500 61.300 0.035 0.000 1.325 105 I CB 0.127 38.149 38.000 0.037 0.000 1.039 105 I HN 0.332 nan 8.210 nan 0.000 0.474 106 L N 1.149 122.383 121.223 0.019 0.000 2.200 106 L HA 0.008 4.346 4.340 -0.003 0.000 0.200 106 L C 2.807 179.685 176.870 0.012 0.000 1.072 106 L CA 1.565 56.413 54.840 0.013 0.000 0.787 106 L CB -0.869 41.196 42.059 0.011 0.000 0.957 106 L HN 0.396 nan 8.230 nan 0.000 0.459 107 T N -3.655 110.907 114.554 0.013 0.000 3.044 107 T HA 0.200 4.548 4.350 -0.003 0.000 0.255 107 T C 1.544 176.251 174.700 0.011 0.000 1.073 107 T CA 0.827 62.934 62.100 0.011 0.000 1.125 107 T CB 0.657 69.531 68.868 0.011 0.000 0.908 107 T HN 0.472 nan 8.240 nan 0.000 0.480 108 G N 0.820 109.629 108.800 0.015 0.000 2.213 108 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.236 108 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.236 108 G C 0.265 175.172 174.900 0.011 0.000 0.991 108 G CA 0.097 45.205 45.100 0.013 0.000 0.629 108 G HN 0.745 nan 8.290 nan 0.000 0.517 109 T N 2.281 116.843 114.554 0.013 0.000 2.853 109 T HA 0.463 4.811 4.350 -0.003 0.000 0.298 109 T C 0.296 175.004 174.700 0.013 0.000 0.978 109 T CA 0.514 62.621 62.100 0.010 0.000 1.152 109 T CB 1.034 69.909 68.868 0.012 0.000 0.914 109 T HN 0.408 nan 8.240 nan 0.000 0.539 110 K N 3.053 123.454 120.400 0.003 0.000 2.259 110 K HA 0.581 4.899 4.320 -0.003 0.000 0.252 110 K C -0.377 176.227 176.600 0.006 0.000 0.936 110 K CA -0.892 55.394 56.287 -0.002 0.000 0.810 110 K CB 1.951 34.428 32.500 -0.039 0.000 1.143 110 K HN 0.418 nan 8.250 nan 0.000 0.427 111 K N 1.763 122.175 120.400 0.020 0.000 2.469 111 K HA 0.314 4.633 4.320 -0.003 0.000 0.254 111 K C -1.393 175.229 176.600 0.036 0.000 0.939 111 K CA -1.111 55.192 56.287 0.026 0.000 0.812 111 K CB 1.970 34.489 32.500 0.033 0.000 1.301 111 K HN 0.253 nan 8.250 nan 0.000 0.433 112 L N 2.538 123.782 121.223 0.034 0.000 2.369 112 L HA 0.139 4.477 4.340 -0.003 0.000 0.279 112 L C 0.648 177.544 176.870 0.043 0.000 1.108 112 L CA 0.937 55.802 54.840 0.041 0.000 0.852 112 L CB 0.765 42.845 42.059 0.034 0.000 1.169 112 L HN 0.722 nan 8.230 nan 0.000 0.452 113 T N 3.306 117.896 114.554 0.061 0.000 2.852 113 T HA 0.092 4.440 4.350 -0.003 0.000 0.256 113 T C 0.399 175.121 174.700 0.038 0.000 1.038 113 T CA 0.889 63.044 62.100 0.092 0.000 1.141 113 T CB -0.175 68.777 68.868 0.140 0.000 0.869 113 T HN 0.651 nan 8.240 nan 0.000 0.439 114 N N 0.063 118.739 118.700 -0.041 0.000 2.636 114 N HA 0.307 5.045 4.740 -0.003 0.000 0.261 114 N C -2.315 173.070 175.510 -0.208 0.000 1.195 114 N CA -0.648 52.271 53.050 -0.218 0.000 0.902 114 N CB 1.439 39.728 38.487 -0.330 0.000 1.627 114 N HN -0.062 nan 8.380 nan 0.000 0.491 115 K N 1.486 121.713 120.400 -0.289 0.000 2.345 115 K HA 0.853 5.171 4.320 -0.003 0.000 0.255 115 K C -1.433 175.002 176.600 -0.275 0.000 0.934 115 K CA -0.893 55.178 56.287 -0.359 0.000 0.801 115 K CB 2.029 34.260 32.500 -0.448 0.000 1.137 115 K HN 0.510 nan 8.250 nan 0.000 0.424 116 A N 1.802 124.496 122.820 -0.210 0.000 2.435 116 A HA 0.687 5.005 4.320 -0.003 0.000 0.304 116 A C -0.849 176.685 177.584 -0.083 0.000 1.064 116 A CA -0.647 51.313 52.037 -0.130 0.000 0.727 116 A CB 1.702 20.650 19.000 -0.086 0.000 1.284 116 A HN 0.524 nan 8.150 nan 0.000 0.415 117 T N 2.059 116.582 114.554 -0.051 0.000 2.797 117 T HA 0.639 4.987 4.350 -0.003 0.000 0.279 117 T C -0.567 174.120 174.700 -0.021 0.000 0.991 117 T CA -0.101 61.968 62.100 -0.052 0.000 0.979 117 T CB 0.497 69.341 68.868 -0.040 0.000 0.943 117 T HN 0.468 nan 8.240 nan 0.000 0.444 118 L N 2.026 123.206 121.223 -0.072 0.000 2.370 118 L HA 0.682 5.020 4.340 -0.003 0.000 0.266 118 L C -1.324 175.454 176.870 -0.152 0.000 1.002 118 L CA -1.036 53.781 54.840 -0.039 0.000 0.818 118 L CB 2.162 44.233 42.059 0.019 0.000 1.325 118 L HN 0.613 nan 8.230 nan 0.000 0.418 119 W N 0.880 122.128 121.300 -0.086 0.000 2.587 119 W HA 0.594 5.253 4.660 -0.002 0.000 0.324 119 W C -0.834 175.583 176.519 -0.171 0.000 1.040 119 W CA -0.239 57.102 57.345 -0.008 0.000 1.222 119 W CB 1.142 30.627 29.460 0.042 0.000 1.381 119 W HN 0.185 nan 8.180 nan 0.000 0.483 120 Y N 1.399 121.856 120.300 0.262 0.000 2.509 120 Y HA 0.706 5.254 4.550 -0.003 0.000 0.341 120 Y C -0.168 175.853 175.900 0.202 0.000 1.038 120 Y CA -1.314 56.896 58.100 0.184 0.000 1.089 120 Y CB 1.819 40.343 38.460 0.107 0.000 1.241 120 Y HN -0.032 nan 8.280 nan 0.000 0.468 121 V N 4.089 124.194 119.914 0.317 0.000 2.531 121 V HA 0.408 4.526 4.120 -0.003 0.000 0.301 121 V C -2.495 173.717 176.094 0.196 0.000 1.034 121 V CA -2.197 60.246 62.300 0.238 0.000 0.865 121 V CB 2.008 33.938 31.823 0.179 0.000 0.995 121 V HN 0.533 nan 8.190 nan 0.000 0.424 122 P HA 0.383 nan 4.420 nan 0.000 0.281 122 P C -1.154 176.203 177.300 0.095 0.000 1.252 122 P CA -0.147 63.025 63.100 0.120 0.000 0.778 122 P CB 1.100 32.859 31.700 0.099 0.000 0.895 123 L N 1.966 123.235 121.223 0.077 0.000 2.341 123 L HA 0.339 4.677 4.340 -0.003 0.000 0.278 123 L C 0.999 177.894 176.870 0.042 0.000 1.005 123 L CA -0.949 53.925 54.840 0.056 0.000 0.818 123 L CB 1.852 43.944 42.059 0.055 0.000 1.259 123 L HN 0.361 nan 8.230 nan 0.000 0.418 124 S N 2.096 117.816 115.700 0.033 0.000 2.558 124 S HA 0.084 4.552 4.470 -0.003 0.000 0.293 124 S C 1.297 175.910 174.600 0.021 0.000 1.292 124 S CA -0.346 57.868 58.200 0.024 0.000 1.063 124 S CB 0.437 63.649 63.200 0.020 0.000 0.831 124 S HN 0.590 nan 8.310 nan 0.000 0.499 125 L N 4.490 125.723 121.223 0.017 0.000 2.131 125 L HA -0.083 4.255 4.340 -0.003 0.000 0.210 125 L C 2.431 179.309 176.870 0.012 0.000 1.092 125 L CA 1.336 56.184 54.840 0.015 0.000 0.759 125 L CB -0.339 41.727 42.059 0.011 0.000 0.903 125 L HN 0.726 nan 8.230 nan 0.000 0.435 126 K N -0.599 119.808 120.400 0.011 0.000 2.296 126 K HA -0.040 4.278 4.320 -0.003 0.000 0.200 126 K C 0.401 177.006 176.600 0.010 0.000 1.048 126 K CA 0.348 56.641 56.287 0.009 0.000 0.966 126 K CB 0.097 32.601 32.500 0.007 0.000 0.754 126 K HN 0.094 nan 8.250 nan 0.000 0.466 127 N N -0.110 118.597 118.700 0.012 0.000 2.629 127 N HA 0.033 4.771 4.740 -0.003 0.000 0.277 127 N C 0.230 175.749 175.510 0.014 0.000 1.188 127 N CA -0.152 52.904 53.050 0.011 0.000 0.835 127 N CB 1.373 39.865 38.487 0.009 0.000 1.420 127 N HN -0.296 nan 8.380 nan 0.000 0.542 128 V N 1.413 121.336 119.914 0.015 0.000 2.720 128 V HA -0.108 4.010 4.120 -0.003 0.000 0.256 128 V C 1.118 177.222 176.094 0.017 0.000 1.082 128 V CA 1.487 63.798 62.300 0.019 0.000 1.101 128 V CB -0.202 31.632 31.823 0.018 0.000 0.693 128 V HN 0.612 nan 8.190 nan 0.000 0.479 129 D N -0.143 120.264 120.400 0.011 0.000 2.339 129 D HA 0.038 4.676 4.640 -0.003 0.000 0.217 129 D C 1.007 177.307 176.300 0.000 0.000 1.050 129 D CA 0.205 54.209 54.000 0.005 0.000 0.856 129 D CB 0.299 41.100 40.800 0.002 0.000 0.922 129 D HN 0.402 nan 8.370 nan 0.000 0.518 130 K N 1.838 122.241 120.400 0.005 0.000 2.268 130 K HA 0.252 4.570 4.320 -0.003 0.000 0.276 130 K C -0.643 175.962 176.600 0.008 0.000 1.080 130 K CA -0.312 55.976 56.287 0.002 0.000 0.910 130 K CB 1.104 33.609 32.500 0.008 0.000 1.163 130 K HN -0.284 nan 8.250 nan 0.000 0.465 131 V N 6.569 126.475 119.914 -0.014 0.000 2.488 131 V HA 0.166 4.284 4.120 -0.003 0.000 0.277 131 V C 0.391 176.511 176.094 0.043 0.000 1.046 131 V CA -0.431 61.868 62.300 -0.002 0.000 0.986 131 V CB 0.753 32.529 31.823 -0.078 0.000 0.989 131 V HN 0.688 nan 8.190 nan 0.000 0.475 132 L N 3.971 125.262 121.223 0.114 0.000 2.387 132 L HA 0.521 4.859 4.340 -0.003 0.000 0.266 132 L C 0.496 177.528 176.870 0.270 0.000 1.059 132 L CA -0.744 54.186 54.840 0.151 0.000 0.801 132 L CB 1.075 43.184 42.059 0.083 0.000 1.223 132 L HN 0.573 nan 8.230 nan 0.000 0.456 133 E N 0.480 120.793 120.200 0.188 0.000 2.373 133 E HA 0.208 4.556 4.350 -0.003 0.000 0.267 133 E C -1.015 175.586 176.600 0.002 0.000 1.032 133 E CA -0.420 56.002 56.400 0.036 0.000 0.889 133 E CB 1.575 31.250 29.700 -0.041 0.000 0.984 133 E HN 0.183 nan 8.360 nan 0.000 0.425 134 V N 5.245 125.139 119.914 -0.032 0.000 2.407 134 V HA 0.185 4.303 4.120 -0.003 0.000 0.278 134 V C -2.017 174.056 176.094 -0.035 0.000 1.037 134 V CA -1.899 60.400 62.300 -0.001 0.000 0.900 134 V CB 0.956 32.815 31.823 0.060 0.000 0.983 134 V HN 0.606 nan 8.190 nan 0.000 0.459 135 P HA 0.166 nan 4.420 nan 0.000 0.268 135 P C -2.545 174.780 177.300 0.041 0.000 1.208 135 P CA -0.905 62.128 63.100 -0.112 0.000 0.777 135 P CB -0.191 31.320 31.700 -0.314 0.000 0.875 136 P HA 0.158 nan 4.420 nan 0.000 0.274 136 P C -0.327 177.003 177.300 0.050 0.000 1.231 136 P CA -0.034 63.075 63.100 0.015 0.000 0.790 136 P CB 0.479 32.178 31.700 -0.001 0.000 0.951 137 I N -1.106 119.394 120.570 -0.117 0.000 2.676 137 I HA 0.516 4.684 4.170 -0.003 0.000 0.309 137 I C -0.272 175.652 176.117 -0.322 0.000 0.990 137 I CA -1.366 59.773 61.300 -0.267 0.000 1.168 137 I CB 1.351 39.018 38.000 -0.555 0.000 1.343 137 I HN -0.054 nan 8.210 nan 0.000 0.482 138 V N 4.097 123.854 119.914 -0.262 0.000 2.465 138 V HA 0.234 4.352 4.120 -0.003 0.000 0.279 138 V C -0.673 175.259 176.094 -0.271 0.000 1.045 138 V CA -0.186 62.019 62.300 -0.158 0.000 0.938 138 V CB 0.509 32.294 31.823 -0.065 0.000 0.986 138 V HN 0.483 nan 8.190 nan 0.000 0.467 139 Y N 4.392 124.683 120.300 -0.014 0.000 2.326 139 Y HA 0.366 4.915 4.550 -0.003 0.000 0.337 139 Y C 1.111 177.009 175.900 -0.003 0.000 1.023 139 Y CA -0.593 57.504 58.100 -0.006 0.000 1.143 139 Y CB 1.177 39.644 38.460 0.011 0.000 1.183 139 Y HN 0.486 nan 8.280 nan 0.000 0.485 140 L N 2.356 123.645 121.223 0.110 0.000 2.083 140 L HA -0.058 4.280 4.340 -0.003 0.000 0.209 140 L C 0.564 177.480 176.870 0.077 0.000 1.083 140 L CA 1.446 56.325 54.840 0.065 0.000 0.752 140 L CB -0.253 41.826 42.059 0.033 0.000 0.899 140 L HN 0.513 nan 8.230 nan 0.000 0.433 141 R N -0.880 119.682 120.500 0.105 0.000 2.670 141 R HA 0.199 4.537 4.340 -0.003 0.000 0.289 141 R C 0.426 176.770 176.300 0.073 0.000 0.965 141 R CA -0.397 55.747 56.100 0.073 0.000 0.899 141 R CB 1.807 32.138 30.300 0.052 0.000 1.173 141 R HN -0.074 nan 8.270 nan 0.000 0.456 142 Q N 2.191 122.011 119.800 0.032 0.000 2.084 142 Q HA -0.224 4.114 4.340 -0.003 0.000 0.202 142 Q C 1.359 177.327 176.000 -0.053 0.000 0.978 142 Q CA 2.187 57.983 55.803 -0.011 0.000 0.844 142 Q CB 0.236 28.969 28.738 -0.007 0.000 0.898 142 Q HN 0.718 nan 8.270 nan 0.000 0.426 143 E N -0.231 119.956 120.200 -0.023 0.000 2.209 143 E HA -0.284 4.064 4.350 -0.003 0.000 0.196 143 E C 1.800 178.379 176.600 -0.035 0.000 0.993 143 E CA 1.336 57.720 56.400 -0.026 0.000 0.819 143 E CB -0.224 29.473 29.700 -0.005 0.000 0.745 143 E HN 0.539 nan 8.360 nan 0.000 0.477 144 Q N 0.762 120.553 119.800 -0.015 0.000 2.119 144 Q HA -0.157 4.181 4.340 -0.003 0.000 0.201 144 Q C 2.181 178.130 176.000 -0.086 0.000 0.972 144 Q CA 1.529 57.351 55.803 0.032 0.000 0.847 144 Q CB -0.057 28.791 28.738 0.182 0.000 0.903 144 Q HN 0.432 nan 8.270 nan 0.000 0.433 145 E N 1.133 121.060 120.200 -0.455 0.000 2.077 145 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 145 E C 1.567 178.041 176.600 -0.210 0.000 0.989 145 E CA 1.096 57.054 56.400 -0.737 0.000 0.800 145 E CB 0.160 29.199 29.700 -1.102 0.000 0.746 145 E HN 0.377 nan 8.360 nan 0.000 0.452 146 E N 0.406 120.511 120.200 -0.157 0.000 2.077 146 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 146 E C 2.099 178.651 176.600 -0.079 0.000 0.989 146 E CA 1.258 57.608 56.400 -0.083 0.000 0.800 146 E CB -0.060 29.604 29.700 -0.059 0.000 0.746 146 E HN 0.355 nan 8.360 nan 0.000 0.452 147 E N 0.278 120.437 120.200 -0.068 0.000 2.072 147 E HA -0.129 4.219 4.350 -0.003 0.000 0.191 147 E C 2.249 178.795 176.600 -0.089 0.000 0.985 147 E CA 0.944 57.314 56.400 -0.050 0.000 0.801 147 E CB -0.208 29.484 29.700 -0.014 0.000 0.750 147 E HN 0.331 nan 8.360 nan 0.000 0.452 148 G N 1.115 109.842 108.800 -0.123 0.000 2.422 148 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.218 148 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.218 148 G C 1.520 175.878 174.900 -0.903 0.000 1.146 148 G CA 0.595 45.498 45.100 -0.327 0.000 0.769 148 G HN 0.086 nan 8.290 nan 0.000 0.547 149 R N 0.263 120.315 120.500 -0.747 0.000 2.081 149 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 149 R C 2.433 178.656 176.300 -0.127 0.000 1.131 149 R CA 1.245 57.087 56.100 -0.429 0.000 0.960 149 R CB -0.131 30.146 30.300 -0.038 0.000 0.856 149 R HN 0.109 nan 8.270 nan 0.000 0.436 150 K N 0.502 120.840 120.400 -0.103 0.000 2.057 150 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 150 K C 2.171 178.753 176.600 -0.030 0.000 1.049 150 K CA 1.314 57.574 56.287 -0.046 0.000 0.931 150 K CB -0.213 32.265 32.500 -0.037 0.000 0.714 150 K HN 0.297 nan 8.250 nan 0.000 0.440 151 R N -0.348 120.146 120.500 -0.011 0.000 2.081 151 R HA -0.167 4.171 4.340 -0.003 0.000 0.235 151 R C 2.390 178.756 176.300 0.110 0.000 1.131 151 R CA 1.491 57.640 56.100 0.081 0.000 0.960 151 R CB -0.579 29.824 30.300 0.171 0.000 0.856 151 R HN 0.249 nan 8.270 nan 0.000 0.436 152 Y N 2.248 122.551 120.300 0.004 0.000 2.128 152 Y HA -0.228 4.321 4.550 -0.002 0.000 0.284 152 Y C 2.131 177.959 175.900 -0.120 0.000 1.154 152 Y CA 1.566 59.639 58.100 -0.046 0.000 1.149 152 Y CB -0.110 38.403 38.460 0.088 0.000 0.976 152 Y HN -0.053 nan 8.280 nan 0.000 0.505 153 E N 0.407 120.431 120.200 -0.293 0.000 2.106 153 E HA -0.151 4.197 4.350 -0.003 0.000 0.192 153 E C 2.431 178.865 176.600 -0.276 0.000 0.984 153 E CA 1.090 57.272 56.400 -0.363 0.000 0.806 153 E CB -0.645 28.974 29.700 -0.136 0.000 0.750 153 E HN 0.591 nan 8.360 nan 0.000 0.458 154 A N 1.544 124.258 122.820 -0.176 0.000 1.933 154 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 154 A C 2.159 179.641 177.584 -0.170 0.000 1.175 154 A CA 2.068 54.025 52.037 -0.134 0.000 0.628 154 A CB -0.481 18.475 19.000 -0.074 0.000 0.814 154 A HN 0.319 nan 8.150 nan 0.000 0.444 155 Q N -0.859 118.801 119.800 -0.234 0.000 2.137 155 Q HA 0.024 4.362 4.340 -0.003 0.000 0.198 155 Q C 1.873 177.681 176.000 -0.320 0.000 0.960 155 Q CA 1.344 56.980 55.803 -0.278 0.000 0.847 155 Q CB -0.213 28.297 28.738 -0.379 0.000 0.915 155 Q HN 0.357 nan 8.270 nan 0.000 0.448 156 K N 0.349 120.493 120.400 -0.426 0.000 2.097 156 K HA -0.020 4.298 4.320 -0.003 0.000 0.206 156 K C 1.876 178.326 176.600 -0.249 0.000 1.049 156 K CA 0.852 56.904 56.287 -0.392 0.000 0.933 156 K CB -0.131 32.004 32.500 -0.609 0.000 0.717 156 K HN 0.303 nan 8.250 nan 0.000 0.442 157 L N 0.829 121.918 121.223 -0.223 0.000 2.217 157 L HA -0.089 4.249 4.340 -0.003 0.000 0.211 157 L C 2.270 179.070 176.870 -0.118 0.000 1.107 157 L CA 1.250 56.003 54.840 -0.146 0.000 0.783 157 L CB -0.644 41.340 42.059 -0.124 0.000 0.919 157 L HN 0.322 nan 8.230 nan 0.000 0.442 158 E N 0.592 120.715 120.200 -0.129 0.000 2.106 158 E HA -0.165 4.183 4.350 -0.003 0.000 0.192 158 E C 0.678 177.222 176.600 -0.092 0.000 0.984 158 E CA 0.368 56.708 56.400 -0.100 0.000 0.806 158 E CB 0.227 29.867 29.700 -0.100 0.000 0.750 158 E HN 0.320 nan 8.360 nan 0.000 0.458 159 R N 0.625 121.057 120.500 -0.112 0.000 2.853 159 R HA 0.047 4.385 4.340 -0.003 0.000 0.238 159 R C 0.533 176.788 176.300 -0.074 0.000 1.538 159 R CA -0.126 55.918 56.100 -0.093 0.000 1.166 159 R CB 0.317 30.551 30.300 -0.110 0.000 1.201 159 R HN 0.231 nan 8.270 nan 0.000 0.606 160 M N -0.052 119.513 119.600 -0.059 0.000 2.532 160 M HA 0.144 4.622 4.480 -0.003 0.000 0.244 160 M C 0.240 176.518 176.300 -0.037 0.000 1.390 160 M CA 0.441 55.713 55.300 -0.047 0.000 1.132 160 M CB -0.040 32.533 32.600 -0.044 0.000 1.466 160 M HN 0.394 nan 8.290 nan 0.000 0.550 161 E N 0.000 120.179 120.200 -0.035 0.000 2.725 161 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 161 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 161 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440