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 2qq4_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVLDELYREI LLDHYQSPRN FGVLPQATKQ AGGMNPSCGD QVEVMVLLEG DATA SEQUENCE DTIADIRFQG QGCAISTASA SLMTEAVKGK KVAEALELSR KFQAMVVEGA DATA SEQUENCE PPDPTLGDLL ALQGVAKLPA RVKCATLAWH ALEEALR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.560 174.600 -0.067 0.000 1.055 2 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 2 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 3 V N 1.357 121.219 119.914 -0.086 0.000 3.647 3 V HA 0.314 4.432 4.120 -0.004 0.000 0.279 3 V C 1.759 177.742 176.094 -0.185 0.000 1.314 3 V CA 0.337 62.578 62.300 -0.099 0.000 1.125 3 V CB -0.691 31.089 31.823 -0.073 0.000 0.907 3 V HN 0.649 nan 8.190 nan 0.000 0.434 4 L N -0.337 120.729 121.223 -0.263 0.000 2.102 4 L HA -0.029 4.309 4.340 -0.004 0.000 0.202 4 L C 2.266 178.769 176.870 -0.612 0.000 1.076 4 L CA 1.327 55.819 54.840 -0.579 0.000 0.761 4 L CB -0.321 41.419 42.059 -0.532 0.000 0.921 4 L HN 0.316 nan 8.230 nan 0.000 0.444 5 D N -0.242 120.011 120.400 -0.245 0.000 2.144 5 D HA -0.166 4.472 4.640 -0.004 0.000 0.200 5 D C 2.102 178.390 176.300 -0.019 0.000 0.978 5 D CA 0.879 54.849 54.000 -0.051 0.000 0.833 5 D CB 0.032 40.829 40.800 -0.005 0.000 0.961 5 D HN 0.241 nan 8.370 nan 0.000 0.470 6 E N 0.459 120.624 120.200 -0.058 0.000 2.028 6 E HA -0.122 4.226 4.350 -0.004 0.000 0.191 6 E C 2.229 178.827 176.600 -0.003 0.000 0.988 6 E CA 0.309 56.696 56.400 -0.022 0.000 0.799 6 E CB -0.381 29.299 29.700 -0.032 0.000 0.755 6 E HN 0.181 nan 8.360 nan 0.000 0.447 7 L N 0.509 121.699 121.223 -0.055 0.000 2.083 7 L HA -0.168 4.170 4.340 -0.004 0.000 0.209 7 L C 2.234 179.183 176.870 0.133 0.000 1.083 7 L CA 1.446 56.285 54.840 -0.002 0.000 0.752 7 L CB -0.637 41.383 42.059 -0.065 0.000 0.899 7 L HN 0.104 nan 8.230 nan 0.000 0.433 8 Y N -0.222 120.098 120.300 0.032 0.000 2.181 8 Y HA -0.199 4.349 4.550 -0.004 0.000 0.288 8 Y C 2.866 178.791 175.900 0.040 0.000 1.146 8 Y CA 1.411 59.533 58.100 0.036 0.000 1.164 8 Y CB -0.853 37.621 38.460 0.024 0.000 0.982 8 Y HN 0.247 nan 8.280 nan 0.000 0.515 9 R N 0.422 121.038 120.500 0.193 0.000 2.096 9 R HA -0.139 4.199 4.340 -0.004 0.000 0.235 9 R C 1.932 178.298 176.300 0.111 0.000 1.127 9 R CA 1.456 57.627 56.100 0.119 0.000 0.968 9 R CB 0.048 30.394 30.300 0.077 0.000 0.861 9 R HN 0.163 nan 8.270 nan 0.000 0.440 10 E N 0.629 120.895 120.200 0.110 0.000 2.106 10 E HA -0.169 4.178 4.350 -0.004 0.000 0.192 10 E C 2.052 178.734 176.600 0.137 0.000 0.984 10 E CA 1.111 57.571 56.400 0.101 0.000 0.806 10 E CB -0.146 29.602 29.700 0.079 0.000 0.750 10 E HN 0.476 nan 8.360 nan 0.000 0.458 11 I N 0.903 121.580 120.570 0.178 0.000 2.226 11 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 11 I C 2.428 178.706 176.117 0.268 0.000 1.100 11 I CA 0.879 62.322 61.300 0.239 0.000 1.374 11 I CB -0.281 37.858 38.000 0.232 0.000 1.057 11 I HN 0.044 nan 8.210 nan 0.000 0.413 12 L N -0.211 121.119 121.223 0.178 0.000 2.017 12 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 12 L C 2.606 179.589 176.870 0.189 0.000 1.073 12 L CA 0.960 55.892 54.840 0.153 0.000 0.745 12 L CB -0.685 41.423 42.059 0.082 0.000 0.894 12 L HN 0.270 nan 8.230 nan 0.000 0.432 13 L N 0.472 121.788 121.223 0.156 0.000 2.042 13 L HA -0.261 4.077 4.340 -0.004 0.000 0.210 13 L C 2.127 179.112 176.870 0.190 0.000 1.076 13 L CA 2.035 56.983 54.840 0.179 0.000 0.749 13 L CB -0.703 41.431 42.059 0.124 0.000 0.893 13 L HN 0.255 nan 8.230 nan 0.000 0.432 14 D N -1.490 118.992 120.400 0.136 0.000 2.097 14 D HA -0.238 4.399 4.640 -0.004 0.000 0.195 14 D C 2.088 178.378 176.300 -0.016 0.000 0.989 14 D CA 1.572 55.595 54.000 0.040 0.000 0.827 14 D CB -0.173 40.630 40.800 0.003 0.000 0.966 14 D HN 0.542 nan 8.370 nan 0.000 0.456 15 H N -1.503 117.618 119.070 0.085 0.000 2.462 15 H HA -0.110 4.444 4.556 -0.003 0.000 0.292 15 H C 1.661 177.049 175.328 0.100 0.000 1.049 15 H CA 1.083 57.178 56.048 0.077 0.000 1.334 15 H CB -0.046 29.759 29.762 0.070 0.000 1.404 15 H HN 0.318 nan 8.280 nan 0.000 0.544 16 Y N 2.163 122.518 120.300 0.092 0.000 2.184 16 Y HA -0.171 4.378 4.550 -0.002 0.000 0.290 16 Y C 2.389 178.278 175.900 -0.018 0.000 1.129 16 Y CA 1.358 59.479 58.100 0.036 0.000 1.144 16 Y CB -0.142 38.338 38.460 0.034 0.000 0.995 16 Y HN 0.064 nan 8.280 nan 0.000 0.513 17 Q N -0.373 119.340 119.800 -0.144 0.000 2.046 17 Q HA -0.028 4.310 4.340 -0.004 0.000 0.200 17 Q C 0.345 176.205 176.000 -0.233 0.000 0.975 17 Q CA 1.511 57.152 55.803 -0.271 0.000 0.836 17 Q CB -0.048 28.630 28.738 -0.101 0.000 0.896 17 Q HN 0.252 nan 8.270 nan 0.000 0.428 18 S N 1.561 117.167 115.700 -0.156 0.000 2.112 18 S HA 0.254 4.722 4.470 -0.004 0.000 0.151 18 S C -2.524 172.004 174.600 -0.119 0.000 1.723 18 S CA -1.042 57.069 58.200 -0.149 0.000 1.263 18 S CB 0.966 64.095 63.200 -0.119 0.000 1.194 18 S HN 0.130 nan 8.310 nan 0.000 0.419 19 P HA 0.124 nan 4.420 nan 0.000 0.264 19 P C -0.270 177.101 177.300 0.119 0.000 1.183 19 P CA -0.252 62.889 63.100 0.070 0.000 0.763 19 P CB 0.637 32.385 31.700 0.080 0.000 0.807 20 R N 2.442 123.074 120.500 0.219 0.000 2.531 20 R HA 0.228 4.566 4.340 -0.004 0.000 0.273 20 R C 0.951 177.409 176.300 0.263 0.000 1.070 20 R CA -0.234 55.975 56.100 0.182 0.000 1.112 20 R CB -0.467 29.934 30.300 0.167 0.000 1.049 20 R HN 0.466 nan 8.270 nan 0.000 0.508 21 N N 0.686 119.480 118.700 0.158 0.000 2.727 21 N HA -0.271 4.467 4.740 -0.004 0.000 0.249 21 N C -1.040 174.517 175.510 0.078 0.000 1.048 21 N CA 0.687 53.812 53.050 0.126 0.000 0.714 21 N CB -1.027 37.550 38.487 0.151 0.000 0.959 21 N HN 0.351 nan 8.380 nan 0.000 0.544 22 F N 0.950 120.780 119.950 -0.200 0.000 2.411 22 F HA 0.591 5.114 4.527 -0.006 0.000 0.355 22 F C 1.122 176.733 175.800 -0.315 0.000 1.117 22 F CA 0.969 58.669 58.000 -0.500 0.000 1.139 22 F CB 0.646 39.368 39.000 -0.463 0.000 1.120 22 F HN 0.300 nan 8.300 nan 0.000 0.493 23 G N 3.597 111.907 108.800 -0.815 0.000 2.347 23 G HA2 0.368 4.326 3.960 -0.004 0.000 0.224 23 G HA3 0.368 4.326 3.960 -0.004 0.000 0.224 23 G C -1.874 172.794 174.900 -0.386 0.000 1.318 23 G CA -0.230 44.530 45.100 -0.566 0.000 1.016 23 G HN 1.289 nan 8.290 nan 0.000 0.469 24 V N -1.599 118.173 119.914 -0.237 0.000 2.789 24 V HA 0.840 4.958 4.120 -0.004 0.000 0.311 24 V C 0.139 176.170 176.094 -0.105 0.000 1.073 24 V CA -1.111 61.092 62.300 -0.161 0.000 0.921 24 V CB 1.480 33.218 31.823 -0.141 0.000 1.009 24 V HN 0.917 nan 8.190 nan 0.000 0.426 25 L N 4.575 125.752 121.223 -0.077 0.000 2.426 25 L HA 0.315 4.652 4.340 -0.004 0.000 0.271 25 L C -1.137 175.704 176.870 -0.048 0.000 1.169 25 L CA -1.140 53.669 54.840 -0.053 0.000 0.836 25 L CB 1.025 43.061 42.059 -0.039 0.000 1.112 25 L HN 0.534 nan 8.230 nan 0.000 0.465 26 P HA -0.154 nan 4.420 nan 0.000 0.215 26 P C -0.375 176.907 177.300 -0.030 0.000 1.153 26 P CA 1.090 64.169 63.100 -0.034 0.000 0.853 26 P CB 0.224 31.907 31.700 -0.027 0.000 0.788 27 Q N -1.427 118.357 119.800 -0.026 0.000 2.284 27 Q HA 0.667 5.004 4.340 -0.004 0.000 0.269 27 Q C -1.883 174.105 176.000 -0.020 0.000 1.026 27 Q CA -0.790 55.000 55.803 -0.022 0.000 0.831 27 Q CB 1.722 30.450 28.738 -0.017 0.000 1.322 27 Q HN 0.011 nan 8.270 nan 0.000 0.419 28 A N 2.094 124.902 122.820 -0.019 0.000 2.401 28 A HA 0.629 4.947 4.320 -0.004 0.000 0.310 28 A C 0.371 177.948 177.584 -0.012 0.000 1.075 28 A CA -0.299 51.728 52.037 -0.016 0.000 0.746 28 A CB 1.506 20.495 19.000 -0.020 0.000 1.277 28 A HN 0.807 nan 8.150 nan 0.000 0.425 29 T N 0.297 114.846 114.554 -0.008 0.000 2.777 29 T HA 0.052 4.400 4.350 -0.004 0.000 0.266 29 T C 0.742 175.439 174.700 -0.004 0.000 1.040 29 T CA 1.877 63.974 62.100 -0.005 0.000 1.141 29 T CB -0.191 68.675 68.868 -0.003 0.000 0.868 29 T HN 0.690 nan 8.240 nan 0.000 0.444 30 K N 0.590 120.987 120.400 -0.005 0.000 2.610 30 K HA 0.280 4.597 4.320 -0.004 0.000 0.278 30 K C -2.116 174.482 176.600 -0.005 0.000 0.964 30 K CA -0.832 55.453 56.287 -0.003 0.000 0.859 30 K CB 1.460 33.960 32.500 0.001 0.000 1.434 30 K HN 0.198 nan 8.250 nan 0.000 0.410 31 Q N 1.546 121.344 119.800 -0.003 0.000 2.331 31 Q HA 0.799 5.137 4.340 -0.004 0.000 0.272 31 Q C -1.678 174.324 176.000 0.003 0.000 1.062 31 Q CA -1.239 54.562 55.803 -0.003 0.000 0.806 31 Q CB 2.366 31.098 28.738 -0.010 0.000 1.312 31 Q HN 0.548 nan 8.270 nan 0.000 0.431 32 A N 1.372 124.197 122.820 0.008 0.000 2.401 32 A HA 0.961 5.279 4.320 -0.004 0.000 0.310 32 A C -0.471 177.126 177.584 0.022 0.000 1.075 32 A CA -0.224 51.822 52.037 0.016 0.000 0.746 32 A CB 1.863 20.877 19.000 0.022 0.000 1.277 32 A HN 0.866 nan 8.150 nan 0.000 0.425 33 G N -0.819 107.997 108.800 0.027 0.000 2.568 33 G HA2 0.804 4.762 3.960 -0.004 0.000 0.313 33 G HA3 0.804 4.762 3.960 -0.004 0.000 0.313 33 G C -0.211 174.716 174.900 0.044 0.000 1.227 33 G CA -0.393 44.728 45.100 0.035 0.000 0.979 33 G HN 1.624 nan 8.290 nan 0.000 0.486 34 G N -1.278 107.553 108.800 0.053 0.000 2.623 34 G HA2 0.660 4.618 3.960 -0.004 0.000 0.290 34 G HA3 0.660 4.618 3.960 -0.004 0.000 0.290 34 G C -1.384 173.555 174.900 0.064 0.000 1.437 34 G CA -0.484 44.654 45.100 0.063 0.000 0.798 34 G HN 1.109 nan 8.290 nan 0.000 0.488 35 M N 0.880 120.520 119.600 0.067 0.000 2.389 35 M HA 0.339 4.817 4.480 -0.004 0.000 0.291 35 M C -2.029 174.310 176.300 0.064 0.000 1.128 35 M CA -0.787 54.551 55.300 0.064 0.000 0.942 35 M CB 2.020 34.651 32.600 0.052 0.000 1.783 35 M HN 0.610 nan 8.290 nan 0.000 0.501 36 N N 5.589 124.329 118.700 0.067 0.000 2.589 36 N HA 0.386 5.123 4.740 -0.004 0.000 0.232 36 N C -2.269 173.271 175.510 0.049 0.000 1.015 36 N CA -1.772 51.316 53.050 0.063 0.000 0.931 36 N CB 0.572 39.102 38.487 0.071 0.000 1.150 36 N HN 0.387 nan 8.380 nan 0.000 0.512 37 P HA -0.284 nan 4.420 nan 0.000 0.218 37 P C 1.118 178.437 177.300 0.032 0.000 1.146 37 P CA 1.034 64.155 63.100 0.034 0.000 0.820 37 P CB 0.459 32.176 31.700 0.028 0.000 0.778 38 S N -0.679 115.041 115.700 0.033 0.000 2.380 38 S HA -0.180 4.288 4.470 -0.004 0.000 0.217 38 S C 2.171 176.789 174.600 0.030 0.000 1.036 38 S CA 1.750 59.968 58.200 0.029 0.000 1.050 38 S CB -1.269 61.949 63.200 0.029 0.000 1.016 38 S HN 0.280 nan 8.310 nan 0.000 0.419 39 C N 0.880 120.201 119.300 0.034 0.000 2.446 39 C HA 0.343 4.800 4.460 -0.004 0.000 0.279 39 C C 1.888 176.902 174.990 0.039 0.000 1.366 39 C CA 0.922 59.961 59.018 0.035 0.000 1.763 39 C CB -1.548 26.215 27.740 0.038 0.000 1.929 39 C HN 1.050 nan 8.230 nan 0.000 0.509 40 G N 1.114 109.939 108.800 0.042 0.000 2.132 40 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.228 40 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.228 40 G C -0.515 174.418 174.900 0.054 0.000 1.000 40 G CA 0.311 45.438 45.100 0.044 0.000 0.693 40 G HN 0.589 nan 8.290 nan 0.000 0.515 41 D N 0.405 120.842 120.400 0.060 0.000 2.345 41 D HA 0.435 5.073 4.640 -0.004 0.000 0.247 41 D C 0.310 176.655 176.300 0.075 0.000 1.108 41 D CA 0.513 54.556 54.000 0.073 0.000 0.894 41 D CB 1.310 42.154 40.800 0.073 0.000 1.203 41 D HN 0.236 nan 8.370 nan 0.000 0.430 42 Q N 1.439 121.293 119.800 0.089 0.000 2.356 42 Q HA 0.555 4.893 4.340 -0.004 0.000 0.270 42 Q C -1.758 174.311 176.000 0.114 0.000 1.058 42 Q CA -0.923 54.932 55.803 0.087 0.000 0.802 42 Q CB 2.410 31.193 28.738 0.076 0.000 1.303 42 Q HN 0.311 nan 8.270 nan 0.000 0.444 43 V N 2.960 122.936 119.914 0.103 0.000 2.971 43 V HA 0.577 4.695 4.120 -0.004 0.000 0.309 43 V C -1.630 174.525 176.094 0.101 0.000 1.130 43 V CA -0.443 61.937 62.300 0.133 0.000 0.964 43 V CB 2.379 34.257 31.823 0.091 0.000 1.029 43 V HN 0.771 nan 8.190 nan 0.000 0.427 44 E N 3.871 124.144 120.200 0.122 0.000 2.244 44 E HA 0.490 4.838 4.350 -0.004 0.000 0.260 44 E C -1.490 175.158 176.600 0.081 0.000 0.884 44 E CA -0.293 56.147 56.400 0.066 0.000 0.777 44 E CB 2.134 31.848 29.700 0.023 0.000 1.197 44 E HN 0.439 nan 8.360 nan 0.000 0.416 45 V N 4.229 124.170 119.914 0.045 0.000 2.417 45 V HA 0.507 4.625 4.120 -0.004 0.000 0.291 45 V C -0.040 176.059 176.094 0.008 0.000 1.024 45 V CA -0.502 61.818 62.300 0.033 0.000 0.861 45 V CB 1.400 33.213 31.823 -0.017 0.000 0.985 45 V HN 0.599 nan 8.190 nan 0.000 0.436 46 M N 5.787 125.388 119.600 0.002 0.000 2.321 46 M HA 0.739 5.217 4.480 -0.004 0.000 0.315 46 M C -0.838 175.455 176.300 -0.013 0.000 1.052 46 M CA -0.827 54.466 55.300 -0.012 0.000 0.936 46 M CB 2.269 34.854 32.600 -0.025 0.000 1.639 46 M HN 0.541 nan 8.290 nan 0.000 0.433 47 V N 1.368 121.275 119.914 -0.012 0.000 2.823 47 V HA 0.796 4.914 4.120 -0.004 0.000 0.312 47 V C -1.599 174.490 176.094 -0.010 0.000 1.072 47 V CA -0.929 61.364 62.300 -0.012 0.000 0.937 47 V CB 2.109 33.925 31.823 -0.012 0.000 1.013 47 V HN 0.803 nan 8.190 nan 0.000 0.430 48 L N 5.038 126.256 121.223 -0.009 0.000 2.295 48 L HA 0.634 4.971 4.340 -0.004 0.000 0.281 48 L C -0.712 176.156 176.870 -0.004 0.000 1.018 48 L CA -0.251 54.585 54.840 -0.007 0.000 0.841 48 L CB 0.807 42.861 42.059 -0.009 0.000 1.218 48 L HN 0.765 nan 8.230 nan 0.000 0.424 49 L N 4.638 125.860 121.223 -0.002 0.000 2.312 49 L HA 0.460 4.797 4.340 -0.004 0.000 0.281 49 L C 0.051 176.922 176.870 0.002 0.000 1.070 49 L CA -0.304 54.537 54.840 0.001 0.000 0.805 49 L CB 1.180 43.241 42.059 0.003 0.000 1.174 49 L HN 0.591 nan 8.230 nan 0.000 0.434 50 E N 2.348 122.550 120.200 0.003 0.000 2.593 50 E HA 0.419 4.766 4.350 -0.004 0.000 0.232 50 E C 0.397 177.000 176.600 0.005 0.000 1.026 50 E CA 0.034 56.436 56.400 0.003 0.000 0.772 50 E CB 1.282 30.983 29.700 0.003 0.000 1.310 50 E HN 0.849 nan 8.360 nan 0.000 0.413 51 G N 3.323 112.126 108.800 0.005 0.000 2.552 51 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.267 51 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.267 51 G C 0.434 175.339 174.900 0.008 0.000 1.174 51 G CA 0.225 45.328 45.100 0.006 0.000 0.955 51 G HN 0.610 nan 8.290 nan 0.000 0.546 52 D N 0.881 121.286 120.400 0.009 0.000 2.363 52 D HA 0.269 4.907 4.640 -0.004 0.000 0.214 52 D C 0.738 177.045 176.300 0.013 0.000 1.093 52 D CA 1.070 55.077 54.000 0.012 0.000 0.837 52 D CB 0.070 40.877 40.800 0.012 0.000 0.948 52 D HN 0.471 nan 8.370 nan 0.000 0.507 53 T N 0.948 115.508 114.554 0.011 0.000 2.895 53 T HA 0.460 4.807 4.350 -0.004 0.000 0.283 53 T C 0.498 175.203 174.700 0.009 0.000 1.014 53 T CA -0.618 61.489 62.100 0.011 0.000 1.037 53 T CB 2.012 70.886 68.868 0.010 0.000 1.006 53 T HN -0.001 nan 8.240 nan 0.000 0.468 54 I N 2.920 123.496 120.570 0.009 0.000 2.278 54 I HA 0.209 4.376 4.170 -0.004 0.000 0.296 54 I C 1.500 177.619 176.117 0.004 0.000 1.121 54 I CA -0.451 60.852 61.300 0.004 0.000 1.267 54 I CB 0.586 38.587 38.000 0.002 0.000 1.447 54 I HN 0.821 nan 8.210 nan 0.000 0.509 55 A N 4.500 127.321 122.820 0.002 0.000 1.898 55 A HA -0.099 4.218 4.320 -0.004 0.000 0.216 55 A C 0.787 178.372 177.584 0.001 0.000 1.181 55 A CA 1.472 53.511 52.037 0.002 0.000 0.620 55 A CB -0.051 18.950 19.000 0.000 0.000 0.819 55 A HN 0.663 nan 8.150 nan 0.000 0.442 56 D N -2.915 117.484 120.400 -0.002 0.000 2.599 56 D HA 0.613 5.251 4.640 -0.004 0.000 0.252 56 D C -1.435 174.862 176.300 -0.006 0.000 1.232 56 D CA -0.265 53.733 54.000 -0.003 0.000 0.819 56 D CB 1.591 42.387 40.800 -0.006 0.000 1.401 56 D HN 0.216 nan 8.370 nan 0.000 0.429 57 I N 0.700 121.268 120.570 -0.003 0.000 2.787 57 I HA 0.518 4.686 4.170 -0.004 0.000 0.294 57 I C -1.760 174.367 176.117 0.016 0.000 1.365 57 I CA -0.517 60.781 61.300 -0.002 0.000 1.029 57 I CB 1.373 39.364 38.000 -0.016 0.000 1.313 57 I HN 0.246 nan 8.210 nan 0.000 0.431 58 R N 5.550 126.061 120.500 0.019 0.000 2.799 58 R HA 0.624 4.962 4.340 -0.004 0.000 0.270 58 R C -1.699 174.654 176.300 0.088 0.000 1.010 58 R CA -0.625 55.488 56.100 0.023 0.000 0.916 58 R CB 2.335 32.593 30.300 -0.071 0.000 1.228 58 R HN 0.605 nan 8.270 nan 0.000 0.469 59 F N -1.132 118.772 119.950 -0.076 0.000 2.601 59 F HA 0.608 5.134 4.527 -0.002 0.000 0.309 59 F C -1.025 174.691 175.800 -0.140 0.000 1.089 59 F CA -0.756 57.204 58.000 -0.067 0.000 0.940 59 F CB 1.936 40.926 39.000 -0.016 0.000 1.273 59 F HN 0.179 nan 8.300 nan 0.000 0.450 60 Q N 1.586 121.302 119.800 -0.140 0.000 2.451 60 Q HA 0.766 5.104 4.340 -0.004 0.000 0.281 60 Q C -0.887 175.188 176.000 0.124 0.000 1.099 60 Q CA -1.189 54.411 55.803 -0.337 0.000 0.806 60 Q CB 2.804 31.341 28.738 -0.334 0.000 1.419 60 Q HN 1.320 nan 8.270 nan 0.000 0.427 61 G N 1.000 109.916 108.800 0.194 0.000 2.352 61 G HA2 0.158 4.116 3.960 -0.004 0.000 0.305 61 G HA3 0.158 4.116 3.960 -0.004 0.000 0.305 61 G C -2.161 172.903 174.900 0.272 0.000 1.537 61 G CA -0.807 44.441 45.100 0.246 0.000 0.959 61 G HN 0.377 nan 8.290 nan 0.000 0.668 62 Q N -0.165 119.745 119.800 0.182 0.000 2.322 62 Q HA 0.783 5.121 4.340 -0.004 0.000 0.265 62 Q C 0.207 176.289 176.000 0.136 0.000 0.985 62 Q CA 0.495 56.386 55.803 0.148 0.000 0.849 62 Q CB 1.643 30.443 28.738 0.104 0.000 1.274 62 Q HN 1.838 nan 8.270 nan 0.000 0.449 63 G N 0.770 109.652 108.800 0.137 0.000 2.548 63 G HA2 0.392 4.349 3.960 -0.004 0.000 0.301 63 G HA3 0.392 4.349 3.960 -0.004 0.000 0.301 63 G C -0.605 174.371 174.900 0.128 0.000 1.349 63 G CA -0.289 44.884 45.100 0.120 0.000 0.792 63 G HN 1.060 nan 8.290 nan 0.000 0.481 64 C N -0.711 118.649 119.300 0.099 0.000 2.633 64 C HA 0.709 5.166 4.460 -0.004 0.000 0.345 64 C C 2.424 177.474 174.990 0.099 0.000 1.384 64 C CA 0.471 59.538 59.018 0.081 0.000 2.418 64 C CB 0.489 28.248 27.740 0.032 0.000 2.425 64 C HN 1.586 nan 8.230 nan 0.000 0.705 65 A N 0.359 123.161 122.820 -0.029 0.000 1.933 65 A HA -0.035 4.282 4.320 -0.004 0.000 0.218 65 A C 2.060 179.627 177.584 -0.029 0.000 1.175 65 A CA 1.795 53.724 52.037 -0.181 0.000 0.628 65 A CB -0.753 17.742 19.000 -0.842 0.000 0.814 65 A HN 0.866 nan 8.150 nan 0.000 0.444 66 I N 0.495 121.047 120.570 -0.030 0.000 2.202 66 I HA -0.240 3.928 4.170 -0.004 0.000 0.242 66 I C 2.944 179.085 176.117 0.039 0.000 1.091 66 I CA 1.558 62.864 61.300 0.010 0.000 1.368 66 I CB -0.369 37.638 38.000 0.012 0.000 1.058 66 I HN 0.522 nan 8.210 nan 0.000 0.410 67 S N 0.074 115.801 115.700 0.045 0.000 2.368 67 S HA -0.185 4.282 4.470 -0.004 0.000 0.225 67 S C 1.979 176.579 174.600 0.001 0.000 1.030 67 S CA 1.886 60.105 58.200 0.031 0.000 0.999 67 S CB -1.017 62.216 63.200 0.055 0.000 0.844 67 S HN 0.376 nan 8.310 nan 0.000 0.459 68 T N 2.648 117.253 114.554 0.086 0.000 2.737 68 T HA 0.152 4.499 4.350 -0.004 0.000 0.265 68 T C 2.265 177.000 174.700 0.058 0.000 1.038 68 T CA 1.323 63.497 62.100 0.124 0.000 1.144 68 T CB -0.845 68.165 68.868 0.236 0.000 0.866 68 T HN 0.629 nan 8.240 nan 0.000 0.434 69 A N 1.016 123.896 122.820 0.101 0.000 1.933 69 A HA -0.076 4.242 4.320 -0.004 0.000 0.218 69 A C 2.573 180.118 177.584 -0.064 0.000 1.175 69 A CA 2.007 54.093 52.037 0.083 0.000 0.628 69 A CB -1.022 18.039 19.000 0.102 0.000 0.814 69 A HN 0.427 nan 8.150 nan 0.000 0.444 70 S N -0.501 115.152 115.700 -0.080 0.000 2.356 70 S HA -0.047 4.420 4.470 -0.004 0.000 0.223 70 S C 2.226 176.601 174.600 -0.375 0.000 1.032 70 S CA 1.569 59.683 58.200 -0.144 0.000 1.005 70 S CB -0.482 62.703 63.200 -0.026 0.000 0.867 70 S HN 0.810 nan 8.310 nan 0.000 0.449 71 A N 0.383 122.898 122.820 -0.507 0.000 1.902 71 A HA -0.067 4.251 4.320 -0.004 0.000 0.217 71 A C 2.397 179.489 177.584 -0.819 0.000 1.181 71 A CA 2.198 53.692 52.037 -0.905 0.000 0.623 71 A CB -1.357 16.764 19.000 -1.465 0.000 0.818 71 A HN 0.584 nan 8.150 nan 0.000 0.443 72 S N -0.469 114.950 115.700 -0.468 0.000 2.348 72 S HA -0.111 4.356 4.470 -0.004 0.000 0.221 72 S C 1.950 176.525 174.600 -0.042 0.000 1.033 72 S CA 1.529 59.736 58.200 0.012 0.000 1.010 72 S CB -0.491 62.898 63.200 0.315 0.000 0.891 72 S HN 0.476 nan 8.310 nan 0.000 0.442 73 L N 1.323 122.415 121.223 -0.218 0.000 2.083 73 L HA -0.108 4.230 4.340 -0.004 0.000 0.209 73 L C 2.850 179.593 176.870 -0.213 0.000 1.083 73 L CA 1.413 56.079 54.840 -0.290 0.000 0.752 73 L CB -0.479 41.369 42.059 -0.352 0.000 0.899 73 L HN 0.451 nan 8.230 nan 0.000 0.433 74 M N 0.228 119.598 119.600 -0.384 0.000 2.067 74 M HA -0.192 4.285 4.480 -0.004 0.000 0.260 74 M C 2.547 178.576 176.300 -0.452 0.000 1.069 74 M CA 2.772 57.668 55.300 -0.674 0.000 1.117 74 M CB -0.792 30.991 32.600 -1.361 0.000 1.334 74 M HN 0.445 nan 8.290 nan 0.000 0.407 75 T N -1.731 112.625 114.554 -0.330 0.000 2.759 75 T HA -0.211 4.137 4.350 -0.004 0.000 0.269 75 T C 1.765 176.429 174.700 -0.061 0.000 1.042 75 T CA 1.819 63.829 62.100 -0.150 0.000 1.140 75 T CB -0.658 68.213 68.868 0.004 0.000 0.864 75 T HN 0.634 nan 8.240 nan 0.000 0.455 76 E N 1.379 121.564 120.200 -0.026 0.000 2.072 76 E HA -0.028 4.319 4.350 -0.004 0.000 0.191 76 E C 2.408 179.016 176.600 0.014 0.000 0.985 76 E CA 0.905 57.321 56.400 0.028 0.000 0.801 76 E CB -0.427 29.324 29.700 0.085 0.000 0.750 76 E HN 0.671 nan 8.360 nan 0.000 0.452 77 A N 0.598 123.414 122.820 -0.006 0.000 2.014 77 A HA -0.077 4.240 4.320 -0.004 0.000 0.218 77 A C 2.185 179.793 177.584 0.040 0.000 1.163 77 A CA 1.377 53.437 52.037 0.038 0.000 0.652 77 A CB -0.218 18.841 19.000 0.098 0.000 0.808 77 A HN 0.316 nan 8.150 nan 0.000 0.449 78 V N -3.043 116.868 119.914 -0.006 0.000 3.644 78 V HA 0.244 4.361 4.120 -0.004 0.000 0.267 78 V C 0.739 176.832 176.094 -0.001 0.000 1.277 78 V CA 0.303 62.605 62.300 0.004 0.000 1.096 78 V CB -0.785 31.020 31.823 -0.030 0.000 0.828 78 V HN 0.333 nan 8.190 nan 0.000 0.446 79 K N 1.435 121.831 120.400 -0.006 0.000 2.484 79 K HA 0.361 4.679 4.320 -0.004 0.000 0.280 79 K C 1.319 177.926 176.600 0.012 0.000 1.013 79 K CA 1.230 57.518 56.287 0.002 0.000 1.029 79 K CB 0.103 32.609 32.500 0.009 0.000 0.902 79 K HN 0.790 nan 8.250 nan 0.000 0.481 80 G N 2.700 111.506 108.800 0.010 0.000 2.184 80 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.264 80 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.264 80 G C -0.127 174.783 174.900 0.017 0.000 0.975 80 G CA 0.227 45.335 45.100 0.013 0.000 0.642 80 G HN 0.514 nan 8.290 nan 0.000 0.536 81 K N 0.352 120.764 120.400 0.020 0.000 2.090 81 K HA 0.552 4.869 4.320 -0.004 0.000 0.249 81 K C 0.629 177.243 176.600 0.024 0.000 0.995 81 K CA -0.692 55.610 56.287 0.025 0.000 0.914 81 K CB 0.883 33.404 32.500 0.035 0.000 1.057 81 K HN 0.179 nan 8.250 nan 0.000 0.462 82 K N 0.142 120.557 120.400 0.025 0.000 2.258 82 K HA 0.041 4.359 4.320 -0.004 0.000 0.264 82 K C 1.440 178.058 176.600 0.029 0.000 1.007 82 K CA -0.099 56.202 56.287 0.024 0.000 0.941 82 K CB 0.485 32.999 32.500 0.022 0.000 0.966 82 K HN 0.181 nan 8.250 nan 0.000 0.480 83 V N 2.022 121.952 119.914 0.027 0.000 2.282 83 V HA -0.322 3.796 4.120 -0.004 0.000 0.249 83 V C 1.999 178.117 176.094 0.041 0.000 1.057 83 V CA 2.436 64.756 62.300 0.032 0.000 1.032 83 V CB -0.744 31.096 31.823 0.027 0.000 0.645 83 V HN 0.951 nan 8.190 nan 0.000 0.447 84 A N -0.635 122.206 122.820 0.034 0.000 1.972 84 A HA -0.247 4.071 4.320 -0.004 0.000 0.219 84 A C 2.164 179.772 177.584 0.041 0.000 1.169 84 A CA 1.888 53.947 52.037 0.035 0.000 0.635 84 A CB -0.439 18.578 19.000 0.027 0.000 0.810 84 A HN 0.661 nan 8.150 nan 0.000 0.446 85 E N -0.296 119.928 120.200 0.041 0.000 2.072 85 E HA -0.074 4.274 4.350 -0.004 0.000 0.191 85 E C 2.319 178.961 176.600 0.070 0.000 0.985 85 E CA 0.851 57.279 56.400 0.047 0.000 0.801 85 E CB -0.269 29.456 29.700 0.042 0.000 0.750 85 E HN 0.625 nan 8.360 nan 0.000 0.452 86 A N 1.284 124.152 122.820 0.080 0.000 1.933 86 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 86 A C 2.183 179.865 177.584 0.163 0.000 1.175 86 A CA 0.950 53.064 52.037 0.128 0.000 0.628 86 A CB -0.560 18.497 19.000 0.095 0.000 0.814 86 A HN 0.124 nan 8.150 nan 0.000 0.444 87 L N -0.650 120.639 121.223 0.110 0.000 2.141 87 L HA -0.150 4.188 4.340 -0.004 0.000 0.209 87 L C 2.606 179.517 176.870 0.067 0.000 1.094 87 L CA 1.069 55.969 54.840 0.101 0.000 0.763 87 L CB -0.556 41.546 42.059 0.072 0.000 0.908 87 L HN 0.383 nan 8.230 nan 0.000 0.437 88 E N 0.396 120.627 120.200 0.051 0.000 2.077 88 E HA -0.182 4.165 4.350 -0.004 0.000 0.193 88 E C 2.367 178.967 176.600 -0.000 0.000 0.989 88 E CA 1.137 57.550 56.400 0.022 0.000 0.800 88 E CB -0.195 29.518 29.700 0.023 0.000 0.746 88 E HN 0.492 nan 8.360 nan 0.000 0.452 89 L N 0.635 121.874 121.223 0.027 0.000 2.046 89 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 89 L C 2.744 179.474 176.870 -0.233 0.000 1.077 89 L CA 1.092 55.919 54.840 -0.023 0.000 0.747 89 L CB -0.476 41.654 42.059 0.119 0.000 0.896 89 L HN 0.096 nan 8.230 nan 0.000 0.432 90 S N -0.369 115.252 115.700 -0.132 0.000 2.370 90 S HA -0.226 4.242 4.470 -0.004 0.000 0.226 90 S C 2.301 176.759 174.600 -0.236 0.000 1.033 90 S CA 1.207 59.233 58.200 -0.290 0.000 1.011 90 S CB -0.181 63.144 63.200 0.209 0.000 0.852 90 S HN 0.256 nan 8.310 nan 0.000 0.457 91 R N 1.103 121.544 120.500 -0.098 0.000 2.070 91 R HA -0.028 4.310 4.340 -0.004 0.000 0.233 91 R C 2.195 178.423 176.300 -0.120 0.000 1.137 91 R CA 1.809 57.865 56.100 -0.074 0.000 0.945 91 R CB -0.610 29.671 30.300 -0.032 0.000 0.845 91 R HN 0.464 nan 8.270 nan 0.000 0.430 92 K N -0.698 119.627 120.400 -0.125 0.000 2.063 92 K HA -0.168 4.149 4.320 -0.004 0.000 0.208 92 K C 2.064 178.543 176.600 -0.201 0.000 1.048 92 K CA 1.637 57.844 56.287 -0.132 0.000 0.928 92 K CB -0.386 32.056 32.500 -0.095 0.000 0.713 92 K HN 0.095 nan 8.250 nan 0.000 0.442 93 F N 2.510 122.187 119.950 -0.456 0.000 2.102 93 F HA -0.230 4.295 4.527 -0.003 0.000 0.298 93 F C 2.218 177.750 175.800 -0.446 0.000 1.105 93 F CA 1.619 59.273 58.000 -0.576 0.000 1.239 93 F CB -0.092 38.203 39.000 -1.175 0.000 0.991 93 F HN 0.025 nan 8.300 nan 0.000 0.474 94 Q N -0.159 119.446 119.800 -0.324 0.000 2.119 94 Q HA -0.140 4.197 4.340 -0.004 0.000 0.201 94 Q C 2.448 178.301 176.000 -0.245 0.000 0.972 94 Q CA 1.255 56.904 55.803 -0.257 0.000 0.847 94 Q CB -0.468 28.209 28.738 -0.101 0.000 0.903 94 Q HN 0.536 nan 8.270 nan 0.000 0.433 95 A N 1.180 123.874 122.820 -0.210 0.000 1.902 95 A HA -0.221 4.096 4.320 -0.004 0.000 0.217 95 A C 2.043 179.501 177.584 -0.209 0.000 1.181 95 A CA 1.480 53.418 52.037 -0.164 0.000 0.623 95 A CB -0.577 18.347 19.000 -0.126 0.000 0.818 95 A HN 0.439 nan 8.150 nan 0.000 0.443 96 M N 0.344 119.767 119.600 -0.296 0.000 2.059 96 M HA -0.162 4.316 4.480 -0.004 0.000 0.259 96 M C 2.099 178.197 176.300 -0.338 0.000 1.072 96 M CA 2.760 57.869 55.300 -0.318 0.000 1.117 96 M CB -0.240 32.116 32.600 -0.407 0.000 1.320 96 M HN 0.407 nan 8.290 nan 0.000 0.408 97 V N -2.500 117.124 119.914 -0.482 0.000 2.535 97 V HA -0.031 4.087 4.120 -0.004 0.000 0.246 97 V C 1.947 177.910 176.094 -0.219 0.000 1.045 97 V CA 1.100 63.175 62.300 -0.375 0.000 1.058 97 V CB -0.852 30.672 31.823 -0.498 0.000 0.689 97 V HN 0.390 nan 8.190 nan 0.000 0.461 98 V N 0.608 120.406 119.914 -0.193 0.000 2.346 98 V HA -0.006 4.112 4.120 -0.004 0.000 0.244 98 V C 2.748 178.791 176.094 -0.085 0.000 1.037 98 V CA 1.966 64.205 62.300 -0.102 0.000 1.029 98 V CB -0.656 31.130 31.823 -0.061 0.000 0.663 98 V HN 0.512 nan 8.190 nan 0.000 0.454 99 E N 0.157 120.298 120.200 -0.097 0.000 2.442 99 E HA 0.131 4.479 4.350 -0.004 0.000 0.195 99 E C 1.787 178.339 176.600 -0.080 0.000 1.030 99 E CA 0.823 57.177 56.400 -0.076 0.000 0.869 99 E CB 0.022 29.680 29.700 -0.070 0.000 0.857 99 E HN 0.638 nan 8.360 nan 0.000 0.505 100 G N 1.740 110.476 108.800 -0.107 0.000 2.198 100 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.260 100 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.260 100 G C 0.488 175.335 174.900 -0.088 0.000 1.025 100 G CA 0.364 45.405 45.100 -0.099 0.000 0.769 100 G HN 0.509 nan 8.290 nan 0.000 0.507 101 A N 0.007 122.769 122.820 -0.098 0.000 2.386 101 A HA 0.673 4.991 4.320 -0.004 0.000 0.248 101 A C -1.315 176.220 177.584 -0.082 0.000 1.082 101 A CA -0.873 51.115 52.037 -0.081 0.000 0.789 101 A CB 0.248 19.198 19.000 -0.082 0.000 1.025 101 A HN 0.198 nan 8.150 nan 0.000 0.490 102 P HA 0.167 nan 4.420 nan 0.000 0.260 102 P C -2.320 174.942 177.300 -0.063 0.000 1.185 102 P CA -0.209 62.860 63.100 -0.052 0.000 0.763 102 P CB -0.299 31.380 31.700 -0.036 0.000 0.776 103 P HA -0.074 nan 4.420 nan 0.000 0.261 103 P C -0.132 177.135 177.300 -0.054 0.000 1.183 103 P CA 0.466 63.518 63.100 -0.080 0.000 0.761 103 P CB 0.272 31.927 31.700 -0.075 0.000 0.785 104 D N 5.047 125.410 120.400 -0.061 0.000 2.371 104 D HA 0.028 4.665 4.640 -0.004 0.000 0.256 104 D C -1.430 174.857 176.300 -0.021 0.000 1.193 104 D CA -1.772 52.204 54.000 -0.039 0.000 0.881 104 D CB 0.853 41.625 40.800 -0.045 0.000 1.143 104 D HN 0.140 nan 8.370 nan 0.000 0.473 105 P HA -0.159 nan 4.420 nan 0.000 0.217 105 P C 1.244 178.554 177.300 0.016 0.000 1.148 105 P CA 1.510 64.617 63.100 0.011 0.000 0.834 105 P CB 0.026 31.734 31.700 0.014 0.000 0.783 106 T N -3.763 110.796 114.554 0.009 0.000 3.098 106 T HA -0.053 4.294 4.350 -0.004 0.000 0.266 106 T C 1.612 176.324 174.700 0.020 0.000 1.145 106 T CA 0.610 62.719 62.100 0.015 0.000 1.092 106 T CB -1.154 67.720 68.868 0.011 0.000 0.908 106 T HN 0.073 nan 8.240 nan 0.000 0.526 107 L N 0.696 121.927 121.223 0.012 0.000 2.362 107 L HA 0.194 4.531 4.340 -0.004 0.000 0.219 107 L C 2.238 179.129 176.870 0.035 0.000 1.134 107 L CA 0.568 55.422 54.840 0.023 0.000 0.807 107 L CB -1.316 40.747 42.059 0.006 0.000 0.927 107 L HN 0.665 nan 8.230 nan 0.000 0.447 108 G N 0.575 109.397 108.800 0.037 0.000 2.611 108 G HA2 -0.417 3.541 3.960 -0.004 0.000 0.301 108 G HA3 -0.417 3.541 3.960 -0.004 0.000 0.301 108 G C 0.464 175.390 174.900 0.044 0.000 1.233 108 G CA 0.465 45.598 45.100 0.054 0.000 0.993 108 G HN 0.274 nan 8.290 nan 0.000 0.553 109 D N 0.622 121.052 120.400 0.051 0.000 2.354 109 D HA -0.003 4.634 4.640 -0.004 0.000 0.216 109 D C 2.505 178.768 176.300 -0.062 0.000 0.970 109 D CA 0.809 54.825 54.000 0.027 0.000 0.905 109 D CB -0.147 40.682 40.800 0.048 0.000 0.903 109 D HN 0.376 nan 8.370 nan 0.000 0.508 110 L N -0.018 121.193 121.223 -0.019 0.000 2.362 110 L HA -0.055 4.283 4.340 -0.004 0.000 0.219 110 L C 2.127 178.972 176.870 -0.042 0.000 1.134 110 L CA 0.199 55.060 54.840 0.036 0.000 0.807 110 L CB -0.139 42.017 42.059 0.162 0.000 0.927 110 L HN 0.065 nan 8.230 nan 0.000 0.447 111 L N -0.368 120.748 121.223 -0.178 0.000 2.353 111 L HA -0.173 4.164 4.340 -0.004 0.000 0.220 111 L C 2.734 179.183 176.870 -0.702 0.000 1.133 111 L CA 0.701 55.337 54.840 -0.341 0.000 0.798 111 L CB -0.677 41.226 42.059 -0.260 0.000 0.922 111 L HN 0.267 nan 8.230 nan 0.000 0.445 112 A N -0.052 122.299 122.820 -0.782 0.000 2.070 112 A HA -0.109 4.209 4.320 -0.004 0.000 0.220 112 A C 2.058 179.475 177.584 -0.279 0.000 1.159 112 A CA 1.173 52.775 52.037 -0.724 0.000 0.656 112 A CB -0.417 18.408 19.000 -0.290 0.000 0.800 112 A HN 0.442 nan 8.150 nan 0.000 0.453 113 L N 0.001 121.126 121.223 -0.164 0.000 2.611 113 L HA -0.050 4.288 4.340 -0.004 0.000 0.229 113 L C 2.476 179.269 176.870 -0.129 0.000 1.137 113 L CA 0.524 55.330 54.840 -0.057 0.000 0.901 113 L CB -0.207 41.928 42.059 0.126 0.000 1.098 113 L HN 0.667 nan 8.230 nan 0.000 0.456 114 Q N -0.102 119.590 119.800 -0.179 0.000 2.234 114 Q HA -0.150 4.188 4.340 -0.004 0.000 0.206 114 Q C 1.950 177.880 176.000 -0.117 0.000 0.980 114 Q CA 1.624 57.323 55.803 -0.173 0.000 0.869 114 Q CB -0.591 28.059 28.738 -0.145 0.000 0.912 114 Q HN 0.392 nan 8.270 nan 0.000 0.436 115 G N 0.976 109.731 108.800 -0.074 0.000 2.498 115 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.219 115 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.219 115 G C 1.402 176.270 174.900 -0.054 0.000 1.119 115 G CA 0.594 45.667 45.100 -0.045 0.000 0.766 115 G HN 0.260 nan 8.290 nan 0.000 0.552 116 V N 1.249 121.121 119.914 -0.071 0.000 2.594 116 V HA -0.152 3.966 4.120 -0.004 0.000 0.253 116 V C 3.222 179.270 176.094 -0.077 0.000 1.069 116 V CA 1.664 63.925 62.300 -0.064 0.000 1.082 116 V CB -0.602 31.183 31.823 -0.064 0.000 0.680 116 V HN 0.466 nan 8.190 nan 0.000 0.469 117 A N -0.063 122.695 122.820 -0.105 0.000 1.978 117 A HA -0.240 4.078 4.320 -0.004 0.000 0.220 117 A C 2.168 179.713 177.584 -0.064 0.000 1.170 117 A CA 1.747 53.725 52.037 -0.100 0.000 0.636 117 A CB -0.381 18.550 19.000 -0.115 0.000 0.810 117 A HN 0.584 nan 8.150 nan 0.000 0.448 118 K N -0.876 119.494 120.400 -0.051 0.000 2.487 118 K HA 0.237 4.555 4.320 -0.004 0.000 0.192 118 K C -0.370 176.213 176.600 -0.028 0.000 1.027 118 K CA 0.255 56.521 56.287 -0.035 0.000 1.054 118 K CB 0.033 32.516 32.500 -0.028 0.000 0.824 118 K HN 0.397 nan 8.250 nan 0.000 0.510 119 L N 0.978 122.184 121.223 -0.030 0.000 2.637 119 L HA 0.226 4.564 4.340 -0.004 0.000 0.241 119 L C -2.144 174.715 176.870 -0.019 0.000 1.398 119 L CA -1.604 53.223 54.840 -0.021 0.000 0.895 119 L CB 1.137 43.185 42.059 -0.018 0.000 1.183 119 L HN -0.181 nan 8.230 nan 0.000 0.497 120 P HA -0.268 nan 4.420 nan 0.000 0.218 120 P C 1.465 178.762 177.300 -0.004 0.000 1.150 120 P CA 1.473 64.564 63.100 -0.015 0.000 0.841 120 P CB 0.363 32.054 31.700 -0.014 0.000 0.784 121 A N -1.282 121.537 122.820 -0.002 0.000 2.167 121 A HA -0.034 4.283 4.320 -0.004 0.000 0.214 121 A C 1.853 179.444 177.584 0.011 0.000 1.151 121 A CA 0.870 52.910 52.037 0.006 0.000 0.735 121 A CB -0.367 18.635 19.000 0.004 0.000 0.802 121 A HN 0.032 nan 8.150 nan 0.000 0.467 122 R N -0.894 119.609 120.500 0.006 0.000 2.472 122 R HA 0.200 4.537 4.340 -0.004 0.000 0.279 122 R C 1.316 177.627 176.300 0.018 0.000 0.953 122 R CA 0.290 56.397 56.100 0.012 0.000 1.088 122 R CB -0.221 30.081 30.300 0.003 0.000 1.197 122 R HN 0.362 nan 8.270 nan 0.000 0.536 123 V N 1.557 121.478 119.914 0.012 0.000 2.287 123 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 123 V C 2.137 178.260 176.094 0.050 0.000 1.053 123 V CA 1.814 64.121 62.300 0.012 0.000 1.027 123 V CB -0.264 31.558 31.823 -0.003 0.000 0.646 123 V HN 0.276 nan 8.190 nan 0.000 0.447 124 K N -0.963 119.475 120.400 0.063 0.000 2.280 124 K HA -0.173 4.145 4.320 -0.004 0.000 0.202 124 K C 2.162 178.816 176.600 0.090 0.000 1.047 124 K CA 1.500 57.843 56.287 0.094 0.000 0.942 124 K CB -0.471 32.085 32.500 0.094 0.000 0.739 124 K HN 0.488 nan 8.250 nan 0.000 0.457 125 C N 0.460 119.803 119.300 0.071 0.000 2.429 125 C HA -0.088 4.370 4.460 -0.004 0.000 0.277 125 C C 2.854 177.897 174.990 0.087 0.000 1.262 125 C CA 1.018 60.077 59.018 0.067 0.000 1.733 125 C CB -0.751 27.018 27.740 0.049 0.000 2.010 125 C HN 0.541 nan 8.230 nan 0.000 0.483 126 A N 0.613 123.507 122.820 0.123 0.000 1.975 126 A HA -0.085 4.233 4.320 -0.004 0.000 0.215 126 A C 2.218 180.007 177.584 0.342 0.000 1.170 126 A CA 1.974 54.151 52.037 0.234 0.000 0.656 126 A CB -0.829 18.333 19.000 0.270 0.000 0.821 126 A HN 0.648 nan 8.150 nan 0.000 0.449 127 T N -2.676 112.009 114.554 0.219 0.000 3.081 127 T HA 0.050 4.398 4.350 -0.004 0.000 0.255 127 T C 1.659 176.328 174.700 -0.051 0.000 1.113 127 T CA 0.840 63.003 62.100 0.106 0.000 1.082 127 T CB -0.299 68.498 68.868 -0.120 0.000 0.939 127 T HN 0.102 nan 8.240 nan 0.000 0.506 128 L N 2.253 123.507 121.223 0.052 0.000 1.997 128 L HA 0.009 4.346 4.340 -0.004 0.000 0.216 128 L C 2.859 179.737 176.870 0.013 0.000 1.074 128 L CA 2.195 57.081 54.840 0.076 0.000 0.763 128 L CB -1.230 40.873 42.059 0.073 0.000 0.890 128 L HN 0.374 nan 8.230 nan 0.000 0.434 129 A N -1.784 120.977 122.820 -0.098 0.000 1.972 129 A HA -0.232 4.086 4.320 -0.004 0.000 0.219 129 A C 2.017 179.416 177.584 -0.308 0.000 1.169 129 A CA 1.702 53.584 52.037 -0.259 0.000 0.635 129 A CB -1.252 17.451 19.000 -0.495 0.000 0.810 129 A HN 0.681 nan 8.150 nan 0.000 0.446 130 W N -0.963 120.210 121.300 -0.212 0.000 2.388 130 W HA -0.074 4.584 4.660 -0.003 0.000 0.294 130 W C 2.408 178.879 176.519 -0.080 0.000 1.212 130 W CA 1.200 58.429 57.345 -0.193 0.000 1.271 130 W CB -0.330 28.987 29.460 -0.239 0.000 1.126 130 W HN 0.416 nan 8.180 nan 0.000 0.535 131 H N -0.451 118.733 119.070 0.190 0.000 2.357 131 H HA 0.005 4.559 4.556 -0.004 0.000 0.301 131 H C 2.205 177.571 175.328 0.063 0.000 1.082 131 H CA 1.626 57.746 56.048 0.120 0.000 1.342 131 H CB -1.107 28.713 29.762 0.097 0.000 1.389 131 H HN 0.148 nan 8.280 nan 0.000 0.511 132 A N 1.066 123.972 122.820 0.143 0.000 1.933 132 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 132 A C 2.510 180.111 177.584 0.028 0.000 1.175 132 A CA 1.345 53.420 52.037 0.064 0.000 0.628 132 A CB -0.735 18.279 19.000 0.022 0.000 0.814 132 A HN 0.308 nan 8.150 nan 0.000 0.444 133 L N 0.290 121.506 121.223 -0.011 0.000 2.017 133 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 133 L C 2.147 179.039 176.870 0.036 0.000 1.073 133 L CA 2.521 57.341 54.840 -0.033 0.000 0.745 133 L CB -0.744 41.241 42.059 -0.124 0.000 0.894 133 L HN 0.523 nan 8.230 nan 0.000 0.432 134 E N -0.475 119.783 120.200 0.097 0.000 2.153 134 E HA -0.241 4.107 4.350 -0.004 0.000 0.194 134 E C 1.986 178.629 176.600 0.072 0.000 0.988 134 E CA 1.514 57.977 56.400 0.105 0.000 0.811 134 E CB -0.149 29.642 29.700 0.152 0.000 0.746 134 E HN 0.674 nan 8.360 nan 0.000 0.466 135 E N 0.742 120.982 120.200 0.068 0.000 2.072 135 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 135 E C 2.121 178.740 176.600 0.031 0.000 0.985 135 E CA 0.823 57.250 56.400 0.045 0.000 0.801 135 E CB -0.101 29.626 29.700 0.044 0.000 0.750 135 E HN 0.207 nan 8.360 nan 0.000 0.452 136 A N 1.100 123.936 122.820 0.026 0.000 2.019 136 A HA -0.111 4.206 4.320 -0.004 0.000 0.219 136 A C 2.063 179.656 177.584 0.014 0.000 1.164 136 A CA 0.940 52.985 52.037 0.014 0.000 0.644 136 A CB -0.395 18.606 19.000 0.003 0.000 0.805 136 A HN 0.139 nan 8.150 nan 0.000 0.449 137 L N -1.266 119.971 121.223 0.022 0.000 2.558 137 L HA 0.084 4.421 4.340 -0.004 0.000 0.225 137 L C 1.555 178.440 176.870 0.025 0.000 1.128 137 L CA -0.085 54.769 54.840 0.024 0.000 0.868 137 L CB -0.198 41.881 42.059 0.034 0.000 1.006 137 L HN 0.279 nan 8.230 nan 0.000 0.454 138 R N 0.000 120.515 120.500 0.026 0.000 2.786 138 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 138 R CA 0.000 56.114 56.100 0.023 0.000 0.921 138 R CB 0.000 30.314 30.300 0.024 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535