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 3hyc_1_F DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.890 176.870 0.033 0.000 1.165 8 L CA 0.000 54.855 54.840 0.026 0.000 0.813 8 L CB 0.000 42.076 42.059 0.028 0.000 0.961 9 A N 1.703 124.540 122.820 0.028 0.000 2.320 9 A HA 0.623 4.943 4.320 -0.001 0.000 0.287 9 A C 0.386 177.991 177.584 0.035 0.000 1.181 9 A CA 0.361 52.417 52.037 0.032 0.000 0.831 9 A CB 0.346 19.359 19.000 0.021 0.000 1.102 9 A HN 0.230 nan 8.150 nan 0.000 0.513 10 T N -1.327 113.259 114.554 0.054 0.000 2.930 10 T HA 0.334 4.684 4.350 -0.001 0.000 0.290 10 T C 1.009 175.727 174.700 0.029 0.000 1.052 10 T CA -0.050 62.088 62.100 0.064 0.000 1.017 10 T CB 0.755 69.703 68.868 0.134 0.000 1.137 10 T HN 1.346 nan 8.240 nan 0.000 0.511 11 C N 0.135 119.402 119.300 -0.056 0.000 2.466 11 C HA 0.204 4.664 4.460 -0.001 0.000 0.283 11 C C 1.532 176.345 174.990 -0.296 0.000 1.472 11 C CA -0.207 58.689 59.018 -0.204 0.000 1.765 11 C CB -2.429 25.120 27.740 -0.317 0.000 1.724 11 C HN 0.832 nan 8.230 nan 0.000 0.560 12 Y N 1.802 122.133 120.300 0.051 0.000 2.449 12 Y HA 0.472 5.021 4.550 -0.001 0.000 0.254 12 Y C 1.583 177.525 175.900 0.070 0.000 1.140 12 Y CA 0.737 58.878 58.100 0.067 0.000 1.272 12 Y CB 0.086 38.608 38.460 0.103 0.000 1.114 12 Y HN 0.622 nan 8.280 nan 0.000 0.525 13 G N -0.022 108.881 108.800 0.172 0.000 2.355 13 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.619 13 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.619 13 G C -3.232 171.746 174.900 0.129 0.000 1.337 13 G CA -1.592 43.585 45.100 0.128 0.000 0.993 13 G HN -0.230 nan 8.290 nan 0.000 0.599 14 P HA 0.438 nan 4.420 nan 0.000 0.268 14 P C 0.275 177.647 177.300 0.119 0.000 1.204 14 P CA -0.126 63.026 63.100 0.088 0.000 0.768 14 P CB 1.274 33.012 31.700 0.064 0.000 0.842 15 V N 0.162 120.138 119.914 0.104 0.000 2.864 15 V HA 0.732 4.851 4.120 -0.001 0.000 0.314 15 V C 0.031 176.171 176.094 0.077 0.000 1.073 15 V CA -1.037 61.335 62.300 0.119 0.000 0.956 15 V CB 1.696 33.563 31.823 0.074 0.000 1.023 15 V HN 0.588 nan 8.190 nan 0.000 0.435 16 S N 2.617 118.369 115.700 0.086 0.000 2.585 16 S HA 0.529 4.999 4.470 -0.001 0.000 0.273 16 S C 1.412 176.037 174.600 0.041 0.000 1.339 16 S CA 0.072 58.309 58.200 0.061 0.000 1.028 16 S CB 1.197 64.438 63.200 0.068 0.000 0.906 16 S HN 1.995 nan 8.310 nan 0.000 0.528 17 A N 1.183 124.023 122.820 0.033 0.000 1.978 17 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 17 A C 1.793 179.391 177.584 0.024 0.000 1.170 17 A CA 2.030 54.082 52.037 0.024 0.000 0.636 17 A CB -1.235 17.778 19.000 0.022 0.000 0.810 17 A HN 0.981 nan 8.150 nan 0.000 0.448 18 D N -0.714 119.705 120.400 0.031 0.000 2.097 18 D HA -0.104 4.535 4.640 -0.001 0.000 0.197 18 D C 1.813 178.132 176.300 0.032 0.000 0.984 18 D CA 1.494 55.514 54.000 0.033 0.000 0.826 18 D CB -0.059 40.766 40.800 0.041 0.000 0.973 18 D HN 0.136 nan 8.370 nan 0.000 0.460 19 V N 0.274 120.211 119.914 0.038 0.000 2.427 19 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 19 V C 2.383 178.465 176.094 -0.020 0.000 1.051 19 V CA 1.598 63.910 62.300 0.020 0.000 1.048 19 V CB -0.444 31.401 31.823 0.037 0.000 0.666 19 V HN 0.270 nan 8.190 nan 0.000 0.456 20 M N 0.532 120.123 119.600 -0.016 0.000 2.175 20 M HA -0.033 4.447 4.480 -0.001 0.000 0.264 20 M C 2.049 178.345 176.300 -0.008 0.000 1.063 20 M CA 2.024 57.311 55.300 -0.021 0.000 1.119 20 M CB -0.627 31.968 32.600 -0.008 0.000 1.377 20 M HN 0.268 nan 8.290 nan 0.000 0.415 21 A N -0.474 122.348 122.820 0.003 0.000 1.930 21 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 21 A C 2.161 179.750 177.584 0.008 0.000 1.175 21 A CA 1.766 53.808 52.037 0.008 0.000 0.627 21 A CB -0.582 18.426 19.000 0.013 0.000 0.815 21 A HN 0.551 nan 8.150 nan 0.000 0.443 22 K N -0.438 119.968 120.400 0.010 0.000 2.057 22 K HA 0.008 4.327 4.320 -0.001 0.000 0.206 22 K C 2.235 178.839 176.600 0.007 0.000 1.050 22 K CA 1.048 57.343 56.287 0.014 0.000 0.935 22 K CB -0.249 32.265 32.500 0.024 0.000 0.715 22 K HN 0.425 nan 8.250 nan 0.000 0.439 23 A N 1.360 124.174 122.820 -0.010 0.000 2.014 23 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 23 A C 1.970 179.550 177.584 -0.006 0.000 1.163 23 A CA 1.015 53.041 52.037 -0.018 0.000 0.652 23 A CB -0.254 18.716 19.000 -0.051 0.000 0.808 23 A HN 0.197 nan 8.150 nan 0.000 0.449 24 E N 0.698 120.896 120.200 -0.003 0.000 2.219 24 E HA -0.206 4.144 4.350 -0.001 0.000 0.198 24 E C 0.699 177.302 176.600 0.006 0.000 0.998 24 E CA 1.338 57.739 56.400 0.002 0.000 0.818 24 E CB -0.253 29.449 29.700 0.003 0.000 0.741 24 E HN 0.770 nan 8.360 nan 0.000 0.477 25 N N -0.427 118.278 118.700 0.009 0.000 2.238 25 N HA 0.081 4.821 4.740 -0.001 0.000 0.222 25 N C -0.606 174.913 175.510 0.016 0.000 1.133 25 N CA -0.416 52.642 53.050 0.012 0.000 0.854 25 N CB 0.657 39.152 38.487 0.014 0.000 1.041 25 N HN -0.030 nan 8.380 nan 0.000 0.510 26 I N 1.387 121.967 120.570 0.017 0.000 2.352 26 I HA 0.123 4.293 4.170 -0.001 0.000 0.290 26 I C 1.099 177.229 176.117 0.021 0.000 1.036 26 I CA 0.202 61.516 61.300 0.023 0.000 1.336 26 I CB 1.076 39.091 38.000 0.024 0.000 1.407 26 I HN 0.122 nan 8.210 nan 0.000 0.497 27 R N 4.595 125.109 120.500 0.024 0.000 2.365 27 R HA 0.313 4.652 4.340 -0.001 0.000 0.223 27 R C -0.460 175.855 176.300 0.025 0.000 0.899 27 R CA -0.162 55.950 56.100 0.020 0.000 1.059 27 R CB 0.656 30.963 30.300 0.012 0.000 1.086 27 R HN 0.425 nan 8.270 nan 0.000 0.522 28 L N 0.760 122.005 121.223 0.037 0.000 2.505 28 L HA 0.428 4.767 4.340 -0.001 0.000 0.266 28 L C -1.879 175.027 176.870 0.059 0.000 0.954 28 L CA -0.920 53.948 54.840 0.048 0.000 0.852 28 L CB 2.056 44.145 42.059 0.049 0.000 1.282 28 L HN -0.132 nan 8.230 nan 0.000 0.403 29 L N 6.325 127.578 121.223 0.049 0.000 2.318 29 L HA 0.645 4.985 4.340 -0.001 0.000 0.277 29 L C -1.048 175.830 176.870 0.013 0.000 1.008 29 L CA -0.049 54.811 54.840 0.033 0.000 0.846 29 L CB 0.929 43.001 42.059 0.021 0.000 1.220 29 L HN 0.545 nan 8.230 nan 0.000 0.423 30 I N 5.684 126.245 120.570 -0.016 0.000 2.396 30 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 30 I C -0.593 175.307 176.117 -0.361 0.000 0.999 30 I CA -0.474 60.753 61.300 -0.122 0.000 1.310 30 I CB 1.121 39.089 38.000 -0.054 0.000 1.404 30 I HN 0.476 nan 8.210 nan 0.000 0.496 31 L N 4.649 125.693 121.223 -0.298 0.000 2.410 31 L HA 0.407 4.747 4.340 -0.001 0.000 0.270 31 L C -0.532 176.208 176.870 -0.216 0.000 0.983 31 L CA -0.755 53.919 54.840 -0.276 0.000 0.822 31 L CB 2.057 44.063 42.059 -0.089 0.000 1.285 31 L HN 0.511 nan 8.230 nan 0.000 0.409 32 D N 1.087 121.368 120.400 -0.199 0.000 2.360 32 D HA 0.269 4.909 4.640 -0.001 0.000 0.242 32 D C 0.403 176.724 176.300 0.035 0.000 1.184 32 D CA -0.231 53.761 54.000 -0.013 0.000 0.930 32 D CB 1.770 42.612 40.800 0.070 0.000 1.161 32 D HN 0.180 nan 8.370 nan 0.000 0.447 33 V N 0.514 120.473 119.914 0.075 0.000 2.484 33 V HA 0.059 4.179 4.120 -0.001 0.000 0.236 33 V C 0.262 176.388 176.094 0.053 0.000 1.062 33 V CA 0.621 62.984 62.300 0.106 0.000 1.081 33 V CB -0.338 31.577 31.823 0.154 0.000 0.751 33 V HN 0.574 nan 8.190 nan 0.000 0.484 34 D N 1.158 121.578 120.400 0.033 0.000 2.339 34 D HA 0.398 5.038 4.640 -0.001 0.000 0.256 34 D C 1.086 177.392 176.300 0.010 0.000 1.214 34 D CA 1.252 55.250 54.000 -0.003 0.000 0.877 34 D CB 1.014 41.811 40.800 -0.005 0.000 1.111 34 D HN 0.536 nan 8.370 nan 0.000 0.478 35 G N 1.227 110.025 108.800 -0.002 0.000 2.175 35 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.244 35 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.244 35 G C 0.736 175.651 174.900 0.025 0.000 0.982 35 G CA 0.245 45.352 45.100 0.011 0.000 0.641 35 G HN 0.475 nan 8.290 nan 0.000 0.527 36 V N -0.419 119.513 119.914 0.030 0.000 3.278 36 V HA 0.351 4.470 4.120 -0.001 0.000 0.215 36 V C 2.222 178.346 176.094 0.050 0.000 1.287 36 V CA 1.166 63.489 62.300 0.040 0.000 1.302 36 V CB -0.111 31.736 31.823 0.040 0.000 1.228 36 V HN 0.159 nan 8.190 nan 0.000 0.523 37 L N 1.217 122.484 121.223 0.074 0.000 2.554 37 L HA 0.208 4.548 4.340 -0.001 0.000 0.226 37 L C 0.975 177.880 176.870 0.059 0.000 1.137 37 L CA 0.786 55.707 54.840 0.134 0.000 0.863 37 L CB 0.170 42.393 42.059 0.274 0.000 0.985 37 L HN 0.527 nan 8.230 nan 0.000 0.451 38 S N -2.531 113.155 115.700 -0.025 0.000 2.732 38 S HA 0.245 4.715 4.470 -0.001 0.000 0.293 38 S C -0.141 174.434 174.600 -0.040 0.000 1.159 38 S CA -0.501 57.646 58.200 -0.090 0.000 0.847 38 S CB 1.403 64.482 63.200 -0.202 0.000 1.169 38 S HN 0.160 nan 8.310 nan 0.000 0.501 39 D N -0.710 119.665 120.400 -0.041 0.000 2.370 39 D HA 0.257 4.897 4.640 -0.001 0.000 0.230 39 D C 1.299 177.572 176.300 -0.045 0.000 1.143 39 D CA 0.458 54.441 54.000 -0.028 0.000 0.834 39 D CB -0.624 40.167 40.800 -0.015 0.000 0.944 39 D HN 1.452 nan 8.370 nan 0.000 0.504 40 G N 0.125 108.891 108.800 -0.057 0.000 2.143 40 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.249 40 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.249 40 G C -0.014 174.826 174.900 -0.099 0.000 0.981 40 G CA 0.213 45.278 45.100 -0.058 0.000 0.665 40 G HN 0.422 nan 8.290 nan 0.000 0.528 41 L N 0.867 122.001 121.223 -0.148 0.000 2.325 41 L HA 0.633 4.972 4.340 -0.001 0.000 0.279 41 L C 0.213 176.907 176.870 -0.293 0.000 1.054 41 L CA -1.123 53.556 54.840 -0.268 0.000 0.804 41 L CB 1.300 43.114 42.059 -0.407 0.000 1.200 41 L HN -0.052 nan 8.230 nan 0.000 0.436 42 I N 2.888 123.269 120.570 -0.315 0.000 2.411 42 I HA 0.246 4.415 4.170 -0.001 0.000 0.284 42 I C -0.606 175.361 176.117 -0.249 0.000 1.012 42 I CA -0.604 60.577 61.300 -0.199 0.000 1.119 42 I CB 1.065 39.010 38.000 -0.092 0.000 1.261 42 I HN 0.375 nan 8.210 nan 0.000 0.448 43 Y N 6.442 126.726 120.300 -0.026 0.000 2.336 43 Y HA 0.491 5.040 4.550 -0.000 0.000 0.335 43 Y C 0.488 176.383 175.900 -0.008 0.000 1.046 43 Y CA -0.184 57.907 58.100 -0.016 0.000 1.198 43 Y CB 0.994 39.444 38.460 -0.017 0.000 1.182 43 Y HN 0.408 nan 8.280 nan 0.000 0.502 44 M N 2.943 122.613 119.600 0.116 0.000 2.326 44 M HA 0.513 4.992 4.480 -0.001 0.000 0.306 44 M C 0.304 176.642 176.300 0.064 0.000 1.054 44 M CA -0.476 54.866 55.300 0.070 0.000 0.922 44 M CB 2.149 34.769 32.600 0.033 0.000 1.632 44 M HN 0.840 nan 8.290 nan 0.000 0.436 45 G N 0.704 109.536 108.800 0.052 0.000 2.557 45 G HA2 0.296 4.256 3.960 -0.001 0.000 0.302 45 G HA3 0.296 4.256 3.960 -0.001 0.000 0.302 45 G C 0.246 175.163 174.900 0.029 0.000 1.311 45 G CA -0.499 44.625 45.100 0.040 0.000 1.030 45 G HN 0.706 nan 8.290 nan 0.000 0.509 46 N N -0.699 118.015 118.700 0.023 0.000 2.412 46 N HA -0.014 4.726 4.740 -0.001 0.000 0.184 46 N C 0.633 176.153 175.510 0.016 0.000 1.101 46 N CA 0.318 53.379 53.050 0.018 0.000 0.881 46 N CB 0.267 38.763 38.487 0.015 0.000 0.969 46 N HN 0.423 nan 8.380 nan 0.000 0.459 47 N N -0.879 117.831 118.700 0.017 0.000 2.338 47 N HA 0.247 4.987 4.740 -0.001 0.000 0.251 47 N C 0.442 175.962 175.510 0.017 0.000 1.199 47 N CA 0.178 53.237 53.050 0.015 0.000 0.879 47 N CB 1.010 39.505 38.487 0.013 0.000 1.159 47 N HN 0.053 nan 8.380 nan 0.000 0.514 48 G N 0.654 109.467 108.800 0.020 0.000 2.153 48 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.252 48 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.252 48 G C -0.456 174.460 174.900 0.027 0.000 0.994 48 G CA -0.132 44.982 45.100 0.023 0.000 0.698 48 G HN 0.397 nan 8.290 nan 0.000 0.521 49 E N 0.478 120.696 120.200 0.029 0.000 2.344 49 E HA 0.484 4.833 4.350 -0.001 0.000 0.270 49 E C 0.303 176.931 176.600 0.047 0.000 1.021 49 E CA 0.100 56.520 56.400 0.033 0.000 0.887 49 E CB 1.070 30.787 29.700 0.028 0.000 0.997 49 E HN 0.500 nan 8.360 nan 0.000 0.429 50 E N 3.404 123.635 120.200 0.051 0.000 2.199 50 E HA 0.428 4.778 4.350 -0.001 0.000 0.269 50 E C -1.217 175.432 176.600 0.081 0.000 0.899 50 E CA -0.623 55.818 56.400 0.069 0.000 0.772 50 E CB 0.852 30.588 29.700 0.060 0.000 1.155 50 E HN 0.402 nan 8.360 nan 0.000 0.408 51 L N 3.536 124.834 121.223 0.125 0.000 2.401 51 L HA 0.579 4.919 4.340 -0.001 0.000 0.266 51 L C -0.448 176.542 176.870 0.200 0.000 0.991 51 L CA -0.821 54.092 54.840 0.122 0.000 0.818 51 L CB 2.150 44.222 42.059 0.021 0.000 1.321 51 L HN 0.425 nan 8.230 nan 0.000 0.413 52 K N 1.393 121.852 120.400 0.098 0.000 2.435 52 K HA 0.829 5.149 4.320 -0.001 0.000 0.251 52 K C -1.357 175.160 176.600 -0.138 0.000 0.954 52 K CA -0.587 55.687 56.287 -0.021 0.000 0.820 52 K CB 2.550 34.942 32.500 -0.179 0.000 1.292 52 K HN 0.679 nan 8.250 nan 0.000 0.436 53 A N 3.335 126.032 122.820 -0.204 0.000 2.304 53 A HA 0.680 4.999 4.320 -0.001 0.000 0.323 53 A C -1.313 176.045 177.584 -0.376 0.000 1.195 53 A CA -0.528 51.411 52.037 -0.163 0.000 0.826 53 A CB 0.107 19.111 19.000 0.007 0.000 1.184 53 A HN 0.558 nan 8.150 nan 0.000 0.496 54 F N 0.723 120.704 119.950 0.051 0.000 2.556 54 F HA 0.441 4.967 4.527 -0.000 0.000 0.327 54 F C 0.493 176.317 175.800 0.040 0.000 1.059 54 F CA -0.592 57.434 58.000 0.043 0.000 0.953 54 F CB 2.125 41.146 39.000 0.035 0.000 1.227 54 F HN 0.665 nan 8.300 nan 0.000 0.478 55 N N 0.241 119.092 118.700 0.251 0.000 2.425 55 N HA 0.315 5.055 4.740 -0.001 0.000 0.268 55 N C 0.714 176.308 175.510 0.140 0.000 0.991 55 N CA -0.539 52.602 53.050 0.152 0.000 0.931 55 N CB 1.598 40.156 38.487 0.117 0.000 1.130 55 N HN 0.516 nan 8.380 nan 0.000 0.493 56 V N 2.489 122.469 119.914 0.110 0.000 2.407 56 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 56 V C 1.810 177.971 176.094 0.112 0.000 1.055 56 V CA 1.348 63.706 62.300 0.098 0.000 1.049 56 V CB -0.494 31.374 31.823 0.075 0.000 0.662 56 V HN 0.642 nan 8.190 nan 0.000 0.455 57 R N 0.042 120.601 120.500 0.098 0.000 2.153 57 R HA -0.032 4.308 4.340 -0.001 0.000 0.218 57 R C 2.023 178.412 176.300 0.148 0.000 1.072 57 R CA 1.220 57.383 56.100 0.105 0.000 0.990 57 R CB -0.436 29.896 30.300 0.053 0.000 0.889 57 R HN 0.532 nan 8.270 nan 0.000 0.452 58 D N 0.267 120.743 120.400 0.127 0.000 2.117 58 D HA -0.098 4.542 4.640 -0.001 0.000 0.197 58 D C 1.901 178.271 176.300 0.117 0.000 0.987 58 D CA 1.488 55.560 54.000 0.121 0.000 0.829 58 D CB -0.441 40.431 40.800 0.120 0.000 0.961 58 D HN 0.313 nan 8.370 nan 0.000 0.460 59 G N -0.169 108.698 108.800 0.111 0.000 2.446 59 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.217 59 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.217 59 G C 1.631 176.590 174.900 0.098 0.000 1.168 59 G CA 0.943 46.089 45.100 0.076 0.000 0.771 59 G HN 0.310 nan 8.290 nan 0.000 0.551 60 Y N 1.909 122.222 120.300 0.022 0.000 2.114 60 Y HA -0.121 4.428 4.550 -0.001 0.000 0.282 60 Y C 2.822 178.737 175.900 0.024 0.000 1.165 60 Y CA 1.975 60.088 58.100 0.022 0.000 1.148 60 Y CB -0.596 37.882 38.460 0.029 0.000 0.972 60 Y HN 0.130 nan 8.280 nan 0.000 0.504 61 G N 0.110 109.069 108.800 0.265 0.000 2.422 61 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 61 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 61 G C 1.697 176.624 174.900 0.044 0.000 1.146 61 G CA 1.312 46.510 45.100 0.164 0.000 0.769 61 G HN 0.515 nan 8.290 nan 0.000 0.547 62 I N 0.018 120.606 120.570 0.031 0.000 2.252 62 I HA -0.111 4.058 4.170 -0.001 0.000 0.245 62 I C 2.951 179.043 176.117 -0.042 0.000 1.102 62 I CA 0.626 61.925 61.300 -0.002 0.000 1.385 62 I CB -0.117 37.882 38.000 -0.003 0.000 1.064 62 I HN -0.016 nan 8.210 nan 0.000 0.414 63 R N 0.293 120.745 120.500 -0.080 0.000 2.073 63 R HA -0.143 4.197 4.340 -0.001 0.000 0.234 63 R C 2.385 178.593 176.300 -0.154 0.000 1.134 63 R CA 1.486 57.509 56.100 -0.129 0.000 0.952 63 R CB -1.392 28.799 30.300 -0.181 0.000 0.850 63 R HN 0.407 nan 8.270 nan 0.000 0.433 64 C N 0.293 119.471 119.300 -0.203 0.000 2.429 64 C HA -0.064 4.395 4.460 -0.001 0.000 0.277 64 C C 2.910 177.860 174.990 -0.068 0.000 1.262 64 C CA 0.754 59.678 59.018 -0.157 0.000 1.733 64 C CB -1.143 26.516 27.740 -0.135 0.000 2.010 64 C HN 0.564 nan 8.230 nan 0.000 0.483 65 A N 0.191 122.988 122.820 -0.038 0.000 1.908 65 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 65 A C 2.094 179.668 177.584 -0.015 0.000 1.181 65 A CA 1.570 53.599 52.037 -0.013 0.000 0.627 65 A CB -0.597 18.405 19.000 0.003 0.000 0.818 65 A HN 0.631 nan 8.150 nan 0.000 0.445 66 L N -0.271 120.936 121.223 -0.027 0.000 2.156 66 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 66 L C 2.627 179.481 176.870 -0.027 0.000 1.095 66 L CA 1.585 56.412 54.840 -0.021 0.000 0.770 66 L CB -0.497 41.544 42.059 -0.029 0.000 0.914 66 L HN 0.624 nan 8.230 nan 0.000 0.439 67 T N -5.484 109.045 114.554 -0.042 0.000 3.129 67 T HA 0.054 4.403 4.350 -0.001 0.000 0.251 67 T C 1.053 175.736 174.700 -0.029 0.000 1.117 67 T CA 0.178 62.253 62.100 -0.040 0.000 1.034 67 T CB 0.075 68.907 68.868 -0.059 0.000 0.968 67 T HN 0.072 nan 8.240 nan 0.000 0.526 68 S N 1.961 117.648 115.700 -0.022 0.000 2.525 68 S HA 0.315 4.784 4.470 -0.001 0.000 0.242 68 S C -0.202 174.396 174.600 -0.004 0.000 1.164 68 S CA -0.571 57.621 58.200 -0.012 0.000 1.154 68 S CB -0.293 62.901 63.200 -0.010 0.000 0.875 68 S HN 0.535 nan 8.310 nan 0.000 0.482 69 D N 1.627 122.026 120.400 -0.003 0.000 2.697 69 D HA -0.190 4.450 4.640 -0.001 0.000 0.235 69 D C -0.796 175.509 176.300 0.008 0.000 1.167 69 D CA 0.759 54.761 54.000 0.004 0.000 0.656 69 D CB -1.259 39.543 40.800 0.003 0.000 1.025 69 D HN 0.547 nan 8.370 nan 0.000 0.419 70 I N 0.899 121.475 120.570 0.010 0.000 2.500 70 I HA 0.180 4.349 4.170 -0.001 0.000 0.286 70 I C 0.385 176.517 176.117 0.025 0.000 1.063 70 I CA -0.990 60.320 61.300 0.017 0.000 1.062 70 I CB 1.654 39.663 38.000 0.015 0.000 1.223 70 I HN -0.120 nan 8.210 nan 0.000 0.435 71 E N 4.532 124.755 120.200 0.038 0.000 2.390 71 E HA 0.359 4.709 4.350 -0.001 0.000 0.261 71 E C -0.783 175.856 176.600 0.065 0.000 1.076 71 E CA -0.120 56.318 56.400 0.064 0.000 0.905 71 E CB 2.099 31.847 29.700 0.080 0.000 0.984 71 E HN 0.213 nan 8.360 nan 0.000 0.427 72 V N 1.354 121.319 119.914 0.084 0.000 2.540 72 V HA 0.659 4.779 4.120 -0.001 0.000 0.302 72 V C -0.141 176.022 176.094 0.115 0.000 1.035 72 V CA -0.689 61.652 62.300 0.068 0.000 0.873 72 V CB 1.641 33.482 31.823 0.031 0.000 0.992 72 V HN 0.754 nan 8.190 nan 0.000 0.428 73 A N 5.238 128.120 122.820 0.103 0.000 2.469 73 A HA 0.969 5.288 4.320 -0.001 0.000 0.299 73 A C -1.137 176.508 177.584 0.101 0.000 1.098 73 A CA -0.646 51.482 52.037 0.151 0.000 0.737 73 A CB 1.562 20.679 19.000 0.195 0.000 1.312 73 A HN 0.726 nan 8.150 nan 0.000 0.414 74 I N 1.270 121.927 120.570 0.144 0.000 2.499 74 I HA 0.410 4.580 4.170 -0.001 0.000 0.288 74 I C -1.224 175.018 176.117 0.209 0.000 1.048 74 I CA -0.241 61.127 61.300 0.112 0.000 1.062 74 I CB 1.851 39.896 38.000 0.076 0.000 1.238 74 I HN 0.476 nan 8.210 nan 0.000 0.426 75 I N 4.983 125.645 120.570 0.154 0.000 2.439 75 I HA 0.408 4.578 4.170 -0.001 0.000 0.285 75 I C -0.274 175.933 176.117 0.150 0.000 1.021 75 I CA -0.299 61.120 61.300 0.198 0.000 1.091 75 I CB 2.070 40.186 38.000 0.193 0.000 1.242 75 I HN 0.447 nan 8.210 nan 0.000 0.439 76 T N 2.875 117.518 114.554 0.148 0.000 2.909 76 T HA 0.481 4.830 4.350 -0.001 0.000 0.299 76 T C 0.951 175.714 174.700 0.104 0.000 1.073 76 T CA -0.173 61.997 62.100 0.117 0.000 0.999 76 T CB 1.833 70.766 68.868 0.108 0.000 1.098 76 T HN 0.730 nan 8.240 nan 0.000 0.477 77 G N 2.461 111.311 108.800 0.083 0.000 2.421 77 G HA2 0.067 4.027 3.960 -0.001 0.000 0.217 77 G HA3 0.067 4.027 3.960 -0.001 0.000 0.217 77 G C 0.741 175.676 174.900 0.059 0.000 1.143 77 G CA 0.312 45.452 45.100 0.066 0.000 0.784 77 G HN 0.631 nan 8.290 nan 0.000 0.541 78 R N -0.446 120.089 120.500 0.059 0.000 2.583 78 R HA 0.577 4.917 4.340 -0.001 0.000 0.268 78 R C -0.487 175.850 176.300 0.062 0.000 1.101 78 R CA -0.378 55.754 56.100 0.052 0.000 1.180 78 R CB 0.723 31.050 30.300 0.045 0.000 1.128 78 R HN 0.021 nan 8.270 nan 0.000 0.568 79 K N 0.362 120.794 120.400 0.054 0.000 2.578 79 K HA 0.552 4.871 4.320 -0.001 0.000 0.250 79 K C -1.987 174.644 176.600 0.052 0.000 0.955 79 K CA -0.370 55.950 56.287 0.055 0.000 0.825 79 K CB 1.862 34.391 32.500 0.048 0.000 1.151 79 K HN 0.702 nan 8.250 nan 0.000 0.432 80 A N 3.323 126.179 122.820 0.059 0.000 2.520 80 A HA 0.307 4.626 4.320 -0.001 0.000 0.298 80 A C 0.012 177.631 177.584 0.058 0.000 1.051 80 A CA -0.718 51.355 52.037 0.060 0.000 0.690 80 A CB 1.705 20.748 19.000 0.073 0.000 1.281 80 A HN 0.771 nan 8.150 nan 0.000 0.402 81 K N 1.383 121.811 120.400 0.047 0.000 2.063 81 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 81 K C 1.724 178.352 176.600 0.047 0.000 1.048 81 K CA 2.696 59.005 56.287 0.037 0.000 0.928 81 K CB -0.789 31.728 32.500 0.028 0.000 0.713 81 K HN 0.993 nan 8.250 nan 0.000 0.442 82 L N -1.240 120.027 121.223 0.074 0.000 2.129 82 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 82 L C 1.830 178.776 176.870 0.126 0.000 1.087 82 L CA 1.611 56.516 54.840 0.108 0.000 0.757 82 L CB -1.138 41.012 42.059 0.152 0.000 0.896 82 L HN -0.044 nan 8.230 nan 0.000 0.434 83 V N 0.162 120.156 119.914 0.134 0.000 2.427 83 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 83 V C 2.644 178.737 176.094 -0.001 0.000 1.051 83 V CA 1.926 64.299 62.300 0.121 0.000 1.048 83 V CB -0.779 31.135 31.823 0.152 0.000 0.666 83 V HN 0.536 nan 8.190 nan 0.000 0.456 84 E N 0.197 120.396 120.200 -0.001 0.000 2.077 84 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 84 E C 1.951 178.516 176.600 -0.058 0.000 0.989 84 E CA 1.546 57.925 56.400 -0.035 0.000 0.800 84 E CB -0.212 29.474 29.700 -0.024 0.000 0.746 84 E HN 0.589 nan 8.360 nan 0.000 0.452 85 D N 0.254 120.630 120.400 -0.041 0.000 2.104 85 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 85 D C 1.943 178.181 176.300 -0.104 0.000 0.994 85 D CA 1.035 55.004 54.000 -0.051 0.000 0.830 85 D CB -0.164 40.627 40.800 -0.016 0.000 0.959 85 D HN -0.069 nan 8.370 nan 0.000 0.452 86 R N 0.455 120.850 120.500 -0.176 0.000 2.091 86 R HA -0.068 4.272 4.340 -0.001 0.000 0.238 86 R C 2.111 178.239 176.300 -0.287 0.000 1.136 86 R CA 1.251 57.139 56.100 -0.353 0.000 0.959 86 R CB -1.044 28.726 30.300 -0.884 0.000 0.856 86 R HN 0.211 nan 8.270 nan 0.000 0.437 87 C N -0.317 118.852 119.300 -0.217 0.000 2.413 87 C HA -0.006 4.454 4.460 -0.001 0.000 0.276 87 C C 2.767 177.680 174.990 -0.127 0.000 1.248 87 C CA 0.904 59.828 59.018 -0.156 0.000 1.742 87 C CB -1.249 26.421 27.740 -0.116 0.000 2.017 87 C HN 0.687 nan 8.230 nan 0.000 0.481 88 A N -0.159 122.595 122.820 -0.110 0.000 1.898 88 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 88 A C 2.182 179.715 177.584 -0.085 0.000 1.181 88 A CA 2.417 54.400 52.037 -0.090 0.000 0.620 88 A CB -1.133 17.824 19.000 -0.072 0.000 0.819 88 A HN 0.556 nan 8.150 nan 0.000 0.442 89 T N 0.403 114.901 114.554 -0.093 0.000 2.759 89 T HA -0.097 4.253 4.350 -0.001 0.000 0.269 89 T C 1.511 176.163 174.700 -0.080 0.000 1.042 89 T CA 1.571 63.623 62.100 -0.081 0.000 1.140 89 T CB -0.299 68.516 68.868 -0.088 0.000 0.864 89 T HN 0.376 nan 8.240 nan 0.000 0.455 90 L N -0.093 121.070 121.223 -0.100 0.000 2.607 90 L HA 0.314 4.654 4.340 -0.001 0.000 0.228 90 L C 1.653 178.475 176.870 -0.080 0.000 1.123 90 L CA 0.139 54.927 54.840 -0.088 0.000 0.890 90 L CB -0.201 41.797 42.059 -0.101 0.000 1.103 90 L HN 0.441 nan 8.230 nan 0.000 0.468 91 G N 1.658 110.407 108.800 -0.084 0.000 2.225 91 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.264 91 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.264 91 G C 0.033 174.877 174.900 -0.094 0.000 1.060 91 G CA -0.196 44.854 45.100 -0.084 0.000 0.833 91 G HN 0.308 nan 8.290 nan 0.000 0.498 92 I N 1.479 121.987 120.570 -0.103 0.000 2.301 92 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 92 I C 1.726 177.741 176.117 -0.170 0.000 1.046 92 I CA 0.231 61.467 61.300 -0.107 0.000 1.282 92 I CB 1.219 39.172 38.000 -0.078 0.000 1.409 92 I HN 0.271 nan 8.210 nan 0.000 0.484 93 T N 0.512 114.890 114.554 -0.293 0.000 3.060 93 T HA 0.123 4.473 4.350 -0.001 0.000 0.249 93 T C 0.369 174.713 174.700 -0.594 0.000 1.079 93 T CA 0.253 62.076 62.100 -0.462 0.000 1.013 93 T CB -0.298 68.243 68.868 -0.544 0.000 0.975 93 T HN 0.539 nan 8.240 nan 0.000 0.518 94 H N 0.766 119.791 119.070 -0.075 0.000 2.762 94 H HA 0.696 5.252 4.556 -0.001 0.000 0.310 94 H C -1.151 174.090 175.328 -0.144 0.000 1.004 94 H CA -0.956 55.022 56.048 -0.116 0.000 1.267 94 H CB 1.462 31.225 29.762 0.001 0.000 1.437 94 H HN 0.157 nan 8.280 nan 0.000 0.498 95 L N 3.227 124.299 121.223 -0.252 0.000 2.431 95 L HA 0.531 4.871 4.340 -0.001 0.000 0.266 95 L C -2.008 174.611 176.870 -0.419 0.000 0.978 95 L CA -0.718 54.009 54.840 -0.188 0.000 0.822 95 L CB 1.194 43.189 42.059 -0.105 0.000 1.310 95 L HN 0.494 nan 8.230 nan 0.000 0.409 96 Y N 3.025 123.364 120.300 0.064 0.000 2.346 96 Y HA 0.658 5.207 4.550 -0.000 0.000 0.332 96 Y C -0.173 175.762 175.900 0.059 0.000 0.985 96 Y CA -0.518 57.619 58.100 0.061 0.000 1.112 96 Y CB 1.925 40.428 38.460 0.072 0.000 1.170 96 Y HN 0.563 nan 8.280 nan 0.000 0.447 97 Q N 0.507 120.407 119.800 0.167 0.000 2.359 97 Q HA 0.593 4.933 4.340 -0.001 0.000 0.275 97 Q C 0.298 176.363 176.000 0.108 0.000 1.082 97 Q CA -0.728 55.147 55.803 0.120 0.000 0.849 97 Q CB 2.252 31.037 28.738 0.080 0.000 1.377 97 Q HN 0.985 nan 8.270 nan 0.000 0.452 98 G N 1.415 110.267 108.800 0.086 0.000 2.273 98 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.280 98 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.280 98 G C -0.357 174.586 174.900 0.071 0.000 1.047 98 G CA 0.724 45.865 45.100 0.069 0.000 0.869 98 G HN 0.369 nan 8.290 nan 0.000 0.502 99 Q N -0.538 119.309 119.800 0.079 0.000 2.303 99 Q HA 0.718 5.058 4.340 -0.001 0.000 0.267 99 Q C 0.744 176.780 176.000 0.060 0.000 1.011 99 Q CA -0.109 55.737 55.803 0.072 0.000 0.740 99 Q CB 1.447 30.241 28.738 0.094 0.000 1.250 99 Q HN 0.069 nan 8.270 nan 0.000 0.458 100 S N 2.533 118.258 115.700 0.042 0.000 2.497 100 S HA 0.117 4.587 4.470 -0.001 0.000 0.218 100 S C 0.300 174.912 174.600 0.020 0.000 1.023 100 S CA -0.126 58.094 58.200 0.033 0.000 0.913 100 S CB 0.194 63.409 63.200 0.025 0.000 0.800 100 S HN 0.634 nan 8.310 nan 0.000 0.505 101 N N 2.431 121.140 118.700 0.016 0.000 2.663 101 N HA 0.156 4.895 4.740 -0.001 0.000 0.250 101 N C 0.497 176.009 175.510 0.003 0.000 1.129 101 N CA 0.073 53.125 53.050 0.003 0.000 0.995 101 N CB 0.229 38.717 38.487 0.001 0.000 1.324 101 N HN 0.146 nan 8.380 nan 0.000 0.512 102 K N 2.100 122.499 120.400 -0.002 0.000 2.432 102 K HA 0.047 4.367 4.320 -0.001 0.000 0.196 102 K C 1.296 177.899 176.600 0.005 0.000 1.038 102 K CA 0.438 56.730 56.287 0.010 0.000 0.986 102 K CB 0.267 32.786 32.500 0.032 0.000 0.782 102 K HN 0.488 nan 8.250 nan 0.000 0.485 103 L N 0.758 121.974 121.223 -0.012 0.000 2.131 103 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 103 L C 2.125 179.036 176.870 0.069 0.000 1.092 103 L CA 1.074 55.938 54.840 0.040 0.000 0.759 103 L CB -0.398 41.660 42.059 -0.002 0.000 0.903 103 L HN 0.165 nan 8.230 nan 0.000 0.435 104 I N -0.271 120.301 120.570 0.004 0.000 2.133 104 I HA -0.245 3.924 4.170 -0.001 0.000 0.238 104 I C 2.842 178.892 176.117 -0.112 0.000 1.074 104 I CA 1.166 62.445 61.300 -0.034 0.000 1.342 104 I CB -0.595 37.389 38.000 -0.026 0.000 1.053 104 I HN 0.153 nan 8.210 nan 0.000 0.404 105 A N 0.777 123.477 122.820 -0.200 0.000 1.917 105 A HA -0.294 4.026 4.320 -0.001 0.000 0.219 105 A C 2.327 179.647 177.584 -0.441 0.000 1.182 105 A CA 1.799 53.483 52.037 -0.588 0.000 0.633 105 A CB -1.221 17.351 19.000 -0.713 0.000 0.819 105 A HN 0.520 nan 8.150 nan 0.000 0.448 106 F N 0.922 120.705 119.950 -0.279 0.000 2.126 106 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 106 F C 2.517 178.237 175.800 -0.134 0.000 1.096 106 F CA 1.931 59.836 58.000 -0.158 0.000 1.255 106 F CB -0.089 38.854 39.000 -0.095 0.000 0.997 106 F HN 0.204 nan 8.300 nan 0.000 0.479 107 S N -0.344 115.205 115.700 -0.252 0.000 2.402 107 S HA -0.200 4.270 4.470 -0.001 0.000 0.229 107 S C 1.484 175.935 174.600 -0.249 0.000 1.021 107 S CA 1.335 59.353 58.200 -0.304 0.000 0.974 107 S CB -0.437 62.685 63.200 -0.130 0.000 0.800 107 S HN 0.529 nan 8.310 nan 0.000 0.484 108 D N 1.340 121.620 120.400 -0.200 0.000 2.117 108 D HA -0.026 4.614 4.640 -0.001 0.000 0.198 108 D C 1.792 178.022 176.300 -0.115 0.000 0.982 108 D CA 0.848 54.775 54.000 -0.122 0.000 0.828 108 D CB -0.157 40.596 40.800 -0.079 0.000 0.967 108 D HN 0.264 nan 8.370 nan 0.000 0.464 109 L N -0.138 120.977 121.223 -0.179 0.000 2.093 109 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 109 L C 2.421 179.162 176.870 -0.215 0.000 1.085 109 L CA 0.576 55.326 54.840 -0.150 0.000 0.755 109 L CB -0.213 41.780 42.059 -0.110 0.000 0.904 109 L HN 0.174 nan 8.230 nan 0.000 0.435 110 L N -0.937 120.082 121.223 -0.340 0.000 2.131 110 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 110 L C 2.611 179.367 176.870 -0.189 0.000 1.092 110 L CA 0.914 55.568 54.840 -0.311 0.000 0.759 110 L CB -0.551 41.240 42.059 -0.446 0.000 0.903 110 L HN 0.319 nan 8.230 nan 0.000 0.435 111 E N 0.729 120.832 120.200 -0.162 0.000 2.016 111 E HA -0.168 4.182 4.350 -0.001 0.000 0.190 111 E C 2.115 178.668 176.600 -0.079 0.000 0.985 111 E CA 1.101 57.440 56.400 -0.102 0.000 0.802 111 E CB -0.077 29.576 29.700 -0.080 0.000 0.762 111 E HN 0.449 nan 8.360 nan 0.000 0.448 112 K N 0.336 120.691 120.400 -0.075 0.000 2.283 112 K HA 0.017 4.336 4.320 -0.001 0.000 0.202 112 K C 1.820 178.377 176.600 -0.071 0.000 1.048 112 K CA 0.573 56.827 56.287 -0.055 0.000 0.948 112 K CB 0.141 32.621 32.500 -0.033 0.000 0.742 112 K HN 0.062 nan 8.250 nan 0.000 0.458 113 L N -0.195 120.968 121.223 -0.100 0.000 2.808 113 L HA 0.299 4.639 4.340 -0.001 0.000 0.246 113 L C 0.020 176.850 176.870 -0.067 0.000 1.153 113 L CA -0.424 54.362 54.840 -0.091 0.000 0.956 113 L CB 0.477 42.456 42.059 -0.132 0.000 1.270 113 L HN -0.008 nan 8.230 nan 0.000 0.528 114 A N 1.776 124.555 122.820 -0.068 0.000 2.312 114 A HA -0.238 4.082 4.320 -0.001 0.000 0.286 114 A C -0.157 177.395 177.584 -0.054 0.000 1.425 114 A CA 0.888 52.891 52.037 -0.058 0.000 0.748 114 A CB -1.738 17.239 19.000 -0.039 0.000 1.126 114 A HN 0.483 nan 8.150 nan 0.000 0.368 115 I N 0.159 120.686 120.570 -0.071 0.000 2.534 115 I HA 0.652 4.822 4.170 -0.001 0.000 0.288 115 I C 0.429 176.510 176.117 -0.060 0.000 1.077 115 I CA -0.387 60.880 61.300 -0.055 0.000 1.051 115 I CB 1.679 39.651 38.000 -0.047 0.000 1.234 115 I HN 0.889 nan 8.210 nan 0.000 0.425 116 A N 9.286 132.087 122.820 -0.033 0.000 2.498 116 A HA 0.372 4.692 4.320 -0.001 0.000 0.239 116 A C -1.728 175.860 177.584 0.006 0.000 1.068 116 A CA -0.952 51.072 52.037 -0.021 0.000 0.766 116 A CB -0.259 18.736 19.000 -0.008 0.000 1.003 116 A HN 0.679 nan 8.150 nan 0.000 0.497 117 P HA -0.189 nan 4.420 nan 0.000 0.222 117 P C 0.876 178.239 177.300 0.104 0.000 1.147 117 P CA 1.387 64.561 63.100 0.124 0.000 0.790 117 P CB 0.119 31.924 31.700 0.175 0.000 0.780 118 E N -0.401 119.833 120.200 0.056 0.000 2.511 118 E HA -0.070 4.280 4.350 -0.001 0.000 0.196 118 E C 0.623 177.247 176.600 0.041 0.000 1.066 118 E CA 0.452 56.877 56.400 0.043 0.000 0.871 118 E CB -0.840 28.876 29.700 0.027 0.000 0.863 118 E HN 0.249 nan 8.360 nan 0.000 0.520 119 N N 0.939 119.665 118.700 0.044 0.000 2.251 119 N HA 0.120 4.860 4.740 -0.001 0.000 0.217 119 N C -0.694 174.849 175.510 0.055 0.000 1.124 119 N CA 0.040 53.113 53.050 0.038 0.000 0.843 119 N CB 1.474 39.975 38.487 0.023 0.000 1.024 119 N HN -0.021 nan 8.380 nan 0.000 0.501 120 V N 0.795 120.759 119.914 0.083 0.000 2.540 120 V HA 0.654 4.773 4.120 -0.001 0.000 0.302 120 V C -0.097 176.065 176.094 0.114 0.000 1.035 120 V CA -1.153 61.219 62.300 0.119 0.000 0.873 120 V CB 1.644 33.595 31.823 0.213 0.000 0.992 120 V HN 0.097 nan 8.190 nan 0.000 0.428 121 A N 4.305 127.189 122.820 0.106 0.000 2.324 121 A HA 0.829 5.149 4.320 -0.001 0.000 0.330 121 A C -1.380 176.294 177.584 0.150 0.000 1.165 121 A CA -0.516 51.587 52.037 0.109 0.000 0.813 121 A CB 0.918 19.960 19.000 0.070 0.000 1.197 121 A HN 0.931 nan 8.150 nan 0.000 0.484 122 Y N 1.725 122.040 120.300 0.024 0.000 2.373 122 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 122 Y C -1.154 174.771 175.900 0.040 0.000 0.979 122 Y CA -0.726 57.383 58.100 0.015 0.000 1.080 122 Y CB 2.005 40.433 38.460 -0.053 0.000 1.190 122 Y HN 0.482 nan 8.280 nan 0.000 0.446 123 V N 5.869 125.767 119.914 -0.027 0.000 2.357 123 V HA 0.834 4.954 4.120 -0.001 0.000 0.284 123 V C 0.095 176.242 176.094 0.088 0.000 1.018 123 V CA -0.186 62.164 62.300 0.082 0.000 0.841 123 V CB 0.928 32.763 31.823 0.019 0.000 0.991 123 V HN 0.939 nan 8.190 nan 0.000 0.437 124 G N 2.490 111.454 108.800 0.273 0.000 2.694 124 G HA2 0.629 4.589 3.960 -0.001 0.000 0.290 124 G HA3 0.629 4.589 3.960 -0.001 0.000 0.290 124 G C -0.266 174.740 174.900 0.176 0.000 1.386 124 G CA 0.033 45.307 45.100 0.289 0.000 0.872 124 G HN 0.598 nan 8.290 nan 0.000 0.475 125 D N -1.418 119.067 120.400 0.141 0.000 2.448 125 D HA 0.098 4.738 4.640 -0.001 0.000 0.256 125 D C -0.539 175.823 176.300 0.103 0.000 1.108 125 D CA 0.148 54.209 54.000 0.101 0.000 0.848 125 D CB 0.987 41.831 40.800 0.074 0.000 1.281 125 D HN 0.236 nan 8.370 nan 0.000 0.509 126 D N 0.118 120.574 120.400 0.094 0.000 2.467 126 D HA 0.335 4.974 4.640 -0.001 0.000 0.245 126 D C 1.520 177.837 176.300 0.027 0.000 1.038 126 D CA -0.699 53.329 54.000 0.046 0.000 1.038 126 D CB 2.422 43.235 40.800 0.021 0.000 1.278 126 D HN -0.159 nan 8.370 nan 0.000 0.564 127 L N 1.140 122.328 121.223 -0.058 0.000 2.362 127 L HA -0.071 4.268 4.340 -0.001 0.000 0.219 127 L C 2.221 179.110 176.870 0.032 0.000 1.134 127 L CA 0.376 55.197 54.840 -0.031 0.000 0.807 127 L CB -0.209 41.775 42.059 -0.125 0.000 0.927 127 L HN 0.421 nan 8.230 nan 0.000 0.447 128 I N 0.078 120.657 120.570 0.015 0.000 2.614 128 I HA -0.263 3.906 4.170 -0.001 0.000 0.258 128 I C 1.908 178.036 176.117 0.018 0.000 1.189 128 I CA 1.487 62.799 61.300 0.020 0.000 1.462 128 I CB -0.232 37.781 38.000 0.022 0.000 1.092 128 I HN 0.229 nan 8.210 nan 0.000 0.442 129 D N -0.599 119.828 120.400 0.045 0.000 2.213 129 D HA -0.207 4.432 4.640 -0.001 0.000 0.205 129 D C 1.816 177.991 176.300 -0.208 0.000 0.961 129 D CA 0.681 54.663 54.000 -0.029 0.000 0.853 129 D CB -0.454 40.446 40.800 0.167 0.000 0.967 129 D HN 0.572 nan 8.370 nan 0.000 0.496 130 W N 2.407 123.578 121.300 -0.214 0.000 2.338 130 W HA -0.130 4.530 4.660 -0.000 0.000 0.304 130 W C -1.263 175.103 176.519 -0.255 0.000 1.212 130 W CA 0.990 58.205 57.345 -0.218 0.000 1.264 130 W CB -1.057 28.325 29.460 -0.130 0.000 1.142 130 W HN 0.020 nan 8.180 nan 0.000 0.512 131 P HA -0.234 nan 4.420 nan 0.000 0.216 131 P C 1.750 178.669 177.300 -0.636 0.000 1.154 131 P CA 2.379 65.198 63.100 -0.467 0.000 0.865 131 P CB -0.296 31.260 31.700 -0.239 0.000 0.789 132 V N -1.683 117.806 119.914 -0.709 0.000 2.446 132 V HA -0.149 3.971 4.120 -0.001 0.000 0.244 132 V C 2.389 177.899 176.094 -0.973 0.000 1.039 132 V CA 1.532 63.262 62.300 -0.950 0.000 1.045 132 V CB -1.129 30.076 31.823 -1.030 0.000 0.681 132 V HN 0.066 nan 8.190 nan 0.000 0.459 133 M N -0.060 118.973 119.600 -0.945 0.000 2.202 133 M HA -0.231 4.248 4.480 -0.001 0.000 0.262 133 M C 2.206 178.045 176.300 -0.769 0.000 1.063 133 M CA 1.855 56.754 55.300 -0.668 0.000 1.097 133 M CB -0.443 31.983 32.600 -0.290 0.000 1.382 133 M HN 0.396 nan 8.290 nan 0.000 0.413 134 E N 0.658 120.079 120.200 -1.299 0.000 2.204 134 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 134 E C 1.525 177.809 176.600 -0.527 0.000 0.989 134 E CA 0.992 56.696 56.400 -1.160 0.000 0.824 134 E CB 0.236 29.148 29.700 -1.314 0.000 0.756 134 E HN 0.482 nan 8.360 nan 0.000 0.477 135 K N 0.220 120.333 120.400 -0.478 0.000 2.334 135 K HA 0.070 4.390 4.320 -0.001 0.000 0.195 135 K C 0.838 177.357 176.600 -0.135 0.000 1.045 135 K CA 0.322 56.457 56.287 -0.253 0.000 1.004 135 K CB 0.983 33.358 32.500 -0.210 0.000 0.837 135 K HN 0.033 nan 8.250 nan 0.000 0.510 136 V N -1.689 118.108 119.914 -0.195 0.000 3.214 136 V HA 0.321 4.441 4.120 -0.001 0.000 0.306 136 V C 1.431 177.521 176.094 -0.006 0.000 1.078 136 V CA -0.157 62.116 62.300 -0.045 0.000 1.077 136 V CB 0.968 32.767 31.823 -0.040 0.000 1.121 136 V HN 0.184 nan 8.190 nan 0.000 0.468 137 G N 1.012 109.836 108.800 0.040 0.000 2.453 137 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.215 137 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.215 137 G C 0.421 175.347 174.900 0.043 0.000 1.201 137 G CA 1.173 46.296 45.100 0.038 0.000 0.784 137 G HN 0.795 nan 8.290 nan 0.000 0.545 138 L N 1.793 123.051 121.223 0.058 0.000 2.345 138 L HA 0.572 4.912 4.340 -0.001 0.000 0.274 138 L C -0.024 176.909 176.870 0.105 0.000 0.999 138 L CA -0.855 54.029 54.840 0.074 0.000 0.849 138 L CB 1.803 43.896 42.059 0.057 0.000 1.220 138 L HN 0.122 nan 8.230 nan 0.000 0.422 139 S N 4.118 119.891 115.700 0.122 0.000 2.480 139 S HA 0.829 5.298 4.470 -0.001 0.000 0.286 139 S C -0.459 174.264 174.600 0.205 0.000 1.180 139 S CA -0.670 57.627 58.200 0.162 0.000 1.075 139 S CB 1.526 64.819 63.200 0.156 0.000 0.996 139 S HN 0.392 nan 8.310 nan 0.000 0.487 140 V N 2.231 122.280 119.914 0.224 0.000 2.540 140 V HA 0.806 4.925 4.120 -0.001 0.000 0.302 140 V C 0.159 176.360 176.094 0.179 0.000 1.035 140 V CA -0.708 61.722 62.300 0.217 0.000 0.873 140 V CB 1.395 33.352 31.823 0.223 0.000 0.992 140 V HN 1.193 nan 8.190 nan 0.000 0.428 141 A N 4.068 126.954 122.820 0.111 0.000 2.330 141 A HA 0.858 5.177 4.320 -0.001 0.000 0.327 141 A C -0.195 177.399 177.584 0.016 0.000 1.155 141 A CA -0.611 51.469 52.037 0.071 0.000 0.803 141 A CB 1.551 20.576 19.000 0.040 0.000 1.208 141 A HN 1.328 nan 8.150 nan 0.000 0.477 142 V N 0.503 120.432 119.914 0.025 0.000 2.924 142 V HA 0.500 4.619 4.120 -0.001 0.000 0.305 142 V C 1.465 177.539 176.094 -0.033 0.000 1.073 142 V CA 0.217 62.515 62.300 -0.004 0.000 1.098 142 V CB 0.226 32.057 31.823 0.014 0.000 1.000 142 V HN 1.511 nan 8.190 nan 0.000 0.484 143 A N 2.670 125.458 122.820 -0.053 0.000 1.958 143 A HA -0.207 4.113 4.320 -0.001 0.000 0.221 143 A C 1.431 178.988 177.584 -0.045 0.000 1.178 143 A CA 2.166 54.167 52.037 -0.061 0.000 0.642 143 A CB -0.850 18.119 19.000 -0.051 0.000 0.816 143 A HN 1.216 nan 8.150 nan 0.000 0.453 144 D N -0.966 119.417 120.400 -0.028 0.000 2.615 144 D HA 0.503 5.143 4.640 -0.001 0.000 0.236 144 D C 0.300 176.592 176.300 -0.013 0.000 1.233 144 D CA 0.229 54.213 54.000 -0.026 0.000 0.829 144 D CB -0.727 40.060 40.800 -0.021 0.000 1.024 144 D HN 0.406 nan 8.370 nan 0.000 0.490 145 A N 0.672 123.490 122.820 -0.002 0.000 2.466 145 A HA 0.077 4.397 4.320 -0.001 0.000 0.238 145 A C 0.513 178.118 177.584 0.034 0.000 1.074 145 A CA -0.303 51.753 52.037 0.032 0.000 0.774 145 A CB -0.067 18.956 19.000 0.039 0.000 1.015 145 A HN 0.520 nan 8.150 nan 0.000 0.498 146 H N 2.107 121.166 119.070 -0.018 0.000 3.140 146 H HA -0.024 4.532 4.556 -0.001 0.000 0.316 146 H C -1.596 173.705 175.328 -0.045 0.000 0.986 146 H CA -0.485 55.546 56.048 -0.028 0.000 1.397 146 H CB 0.653 30.402 29.762 -0.023 0.000 1.377 146 H HN 0.273 nan 8.280 nan 0.000 0.585 147 P HA -0.151 nan 4.420 nan 0.000 0.218 147 P C 1.630 178.909 177.300 -0.034 0.000 1.146 147 P CA 1.131 64.130 63.100 -0.168 0.000 0.813 147 P CB 0.160 31.712 31.700 -0.247 0.000 0.778 148 L N -2.299 119.016 121.223 0.153 0.000 2.313 148 L HA -0.052 4.288 4.340 -0.001 0.000 0.214 148 L C 2.204 179.044 176.870 -0.050 0.000 1.119 148 L CA 0.428 55.312 54.840 0.074 0.000 0.809 148 L CB -0.560 41.569 42.059 0.116 0.000 0.933 148 L HN 0.001 nan 8.230 nan 0.000 0.449 149 L N 0.059 121.283 121.223 0.001 0.000 2.095 149 L HA -0.103 4.236 4.340 -0.001 0.000 0.204 149 L C 2.316 179.117 176.870 -0.115 0.000 1.080 149 L CA 1.446 56.233 54.840 -0.088 0.000 0.759 149 L CB -0.161 41.906 42.059 0.014 0.000 0.914 149 L HN 0.041 nan 8.230 nan 0.000 0.439 150 I N 0.268 120.799 120.570 -0.065 0.000 2.113 150 I HA -0.324 3.846 4.170 -0.001 0.000 0.242 150 I C -0.401 175.658 176.117 -0.095 0.000 1.057 150 I CA 1.807 63.065 61.300 -0.071 0.000 1.314 150 I CB -1.657 36.303 38.000 -0.067 0.000 1.022 150 I HN 0.299 nan 8.210 nan 0.000 0.408 151 P HA -0.084 nan 4.420 nan 0.000 0.226 151 P C 1.248 178.457 177.300 -0.152 0.000 1.153 151 P CA 1.216 64.245 63.100 -0.117 0.000 0.777 151 P CB -0.031 31.598 31.700 -0.118 0.000 0.794 152 R N -0.546 119.799 120.500 -0.258 0.000 2.173 152 R HA 0.244 4.584 4.340 -0.001 0.000 0.208 152 R C 1.106 177.349 176.300 -0.096 0.000 1.035 152 R CA 0.151 56.005 56.100 -0.410 0.000 1.004 152 R CB -0.378 29.227 30.300 -1.158 0.000 0.917 152 R HN 0.110 nan 8.270 nan 0.000 0.462 153 A N 1.431 124.248 122.820 -0.005 0.000 2.425 153 A HA 0.007 4.327 4.320 -0.001 0.000 0.242 153 A C 0.256 177.915 177.584 0.126 0.000 1.077 153 A CA -0.283 51.834 52.037 0.135 0.000 0.781 153 A CB 0.336 19.396 19.000 0.100 0.000 1.020 153 A HN 0.068 nan 8.150 nan 0.000 0.494 154 D N -1.077 119.425 120.400 0.170 0.000 2.149 154 D HA -0.009 4.630 4.640 -0.001 0.000 0.201 154 D C -0.309 176.114 176.300 0.204 0.000 0.972 154 D CA 1.961 56.057 54.000 0.160 0.000 0.835 154 D CB 0.031 40.923 40.800 0.154 0.000 0.966 154 D HN 0.531 nan 8.370 nan 0.000 0.476 155 Y N 0.245 120.577 120.300 0.054 0.000 2.396 155 Y HA 0.363 4.913 4.550 -0.000 0.000 0.332 155 Y C -1.349 174.569 175.900 0.030 0.000 1.034 155 Y CA -0.911 57.211 58.100 0.036 0.000 1.057 155 Y CB 1.525 40.004 38.460 0.033 0.000 1.220 155 Y HN -0.401 nan 8.280 nan 0.000 0.440 156 V N 5.774 125.326 119.914 -0.603 0.000 2.370 156 V HA 0.289 4.409 4.120 -0.001 0.000 0.279 156 V C 0.157 175.748 176.094 -0.838 0.000 1.029 156 V CA -0.513 61.489 62.300 -0.497 0.000 0.870 156 V CB 1.285 32.940 31.823 -0.280 0.000 0.984 156 V HN 0.895 nan 8.190 nan 0.000 0.451 157 T N 2.737 117.020 114.554 -0.451 0.000 2.903 157 T HA 0.154 4.504 4.350 -0.001 0.000 0.314 157 T C 1.063 175.640 174.700 -0.204 0.000 1.078 157 T CA -0.267 61.674 62.100 -0.264 0.000 1.114 157 T CB 0.876 69.705 68.868 -0.064 0.000 0.987 157 T HN 0.510 nan 8.240 nan 0.000 0.548 158 R N 0.669 121.097 120.500 -0.120 0.000 2.115 158 R HA 0.230 4.570 4.340 -0.001 0.000 0.226 158 R C 0.621 176.906 176.300 -0.025 0.000 1.100 158 R CA 0.704 56.779 56.100 -0.041 0.000 0.980 158 R CB -0.202 30.135 30.300 0.062 0.000 0.875 158 R HN 0.627 nan 8.270 nan 0.000 0.445 159 I N 0.708 121.250 120.570 -0.047 0.000 2.428 159 I HA 0.299 4.469 4.170 -0.001 0.000 0.296 159 I C 0.404 176.509 176.117 -0.019 0.000 0.985 159 I CA -1.438 59.852 61.300 -0.016 0.000 1.260 159 I CB 0.992 38.983 38.000 -0.014 0.000 1.389 159 I HN 0.036 nan 8.210 nan 0.000 0.484 160 A N 4.323 127.142 122.820 -0.003 0.000 2.407 160 A HA 0.527 4.847 4.320 -0.001 0.000 0.248 160 A C 0.829 178.416 177.584 0.006 0.000 1.082 160 A CA -0.102 51.934 52.037 -0.002 0.000 0.785 160 A CB -0.034 18.966 19.000 0.001 0.000 1.020 160 A HN 0.925 nan 8.150 nan 0.000 0.489 161 G N -0.265 108.540 108.800 0.007 0.000 2.265 161 G HA2 0.481 4.440 3.960 -0.001 0.000 0.240 161 G HA3 0.481 4.440 3.960 -0.001 0.000 0.240 161 G C 1.252 176.162 174.900 0.016 0.000 1.270 161 G CA 0.504 45.613 45.100 0.016 0.000 0.901 161 G HN 2.349 nan 8.290 nan 0.000 0.507 162 G N 2.071 110.888 108.800 0.028 0.000 2.179 162 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 162 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 162 G C 1.298 176.223 174.900 0.041 0.000 0.977 162 G CA 0.605 45.723 45.100 0.030 0.000 0.641 162 G HN 0.724 nan 8.290 nan 0.000 0.533 163 R N -0.153 120.371 120.500 0.039 0.000 2.404 163 R HA 0.432 4.772 4.340 -0.001 0.000 0.237 163 R C 1.588 177.921 176.300 0.055 0.000 0.907 163 R CA 1.019 57.145 56.100 0.044 0.000 1.063 163 R CB 0.664 30.985 30.300 0.035 0.000 1.134 163 R HN 1.380 nan 8.270 nan 0.000 0.529 164 G N 0.085 108.918 108.800 0.054 0.000 2.161 164 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.140 164 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.140 164 G C 0.760 175.671 174.900 0.019 0.000 1.040 164 G CA 0.090 45.228 45.100 0.063 0.000 0.735 164 G HN 0.274 nan 8.290 nan 0.000 0.496 165 A N -0.258 122.564 122.820 0.004 0.000 1.930 165 A HA 0.328 4.648 4.320 -0.001 0.000 0.217 165 A C 2.501 180.077 177.584 -0.014 0.000 1.175 165 A CA 2.401 54.421 52.037 -0.029 0.000 0.627 165 A CB -0.301 18.696 19.000 -0.005 0.000 0.815 165 A HN 1.010 nan 8.150 nan 0.000 0.443 166 V N 0.196 120.124 119.914 0.023 0.000 2.358 166 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 166 V C 2.664 178.783 176.094 0.041 0.000 1.047 166 V CA 2.312 64.633 62.300 0.035 0.000 1.035 166 V CB -0.817 31.039 31.823 0.054 0.000 0.658 166 V HN 0.648 nan 8.190 nan 0.000 0.452 167 R N 0.928 121.466 120.500 0.063 0.000 2.091 167 R HA -0.213 4.127 4.340 -0.001 0.000 0.238 167 R C 2.245 178.599 176.300 0.089 0.000 1.136 167 R CA 2.268 58.433 56.100 0.108 0.000 0.959 167 R CB -0.756 29.632 30.300 0.147 0.000 0.856 167 R HN 0.662 nan 8.270 nan 0.000 0.437 168 E N -0.579 119.581 120.200 -0.066 0.000 2.070 168 E HA -0.177 4.173 4.350 -0.001 0.000 0.197 168 E C 1.693 178.213 176.600 -0.133 0.000 1.004 168 E CA 1.888 58.055 56.400 -0.389 0.000 0.805 168 E CB 0.012 29.243 29.700 -0.782 0.000 0.744 168 E HN 0.253 nan 8.360 nan 0.000 0.451 169 V N 0.396 120.278 119.914 -0.052 0.000 2.358 169 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 169 V C 2.555 178.651 176.094 0.003 0.000 1.047 169 V CA 1.550 63.840 62.300 -0.017 0.000 1.035 169 V CB -0.413 31.422 31.823 0.021 0.000 0.658 169 V HN 0.536 nan 8.190 nan 0.000 0.452 170 C N 0.166 119.486 119.300 0.034 0.000 2.432 170 C HA -0.153 4.307 4.460 -0.001 0.000 0.277 170 C C 2.545 177.577 174.990 0.069 0.000 1.249 170 C CA 0.853 59.901 59.018 0.051 0.000 1.725 170 C CB -1.054 26.727 27.740 0.069 0.000 2.028 170 C HN 0.583 nan 8.230 nan 0.000 0.477 171 D N 0.681 121.150 120.400 0.115 0.000 2.133 171 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 171 D C 1.870 178.230 176.300 0.101 0.000 0.997 171 D CA 1.009 55.103 54.000 0.156 0.000 0.840 171 D CB -0.548 40.443 40.800 0.318 0.000 0.947 171 D HN 0.355 nan 8.370 nan 0.000 0.452 172 L N 0.467 121.720 121.223 0.051 0.000 2.027 172 L HA -0.084 4.256 4.340 -0.001 0.000 0.206 172 L C 2.127 178.982 176.870 -0.024 0.000 1.074 172 L CA 1.379 56.207 54.840 -0.020 0.000 0.745 172 L CB -0.581 41.386 42.059 -0.153 0.000 0.898 172 L HN 0.023 nan 8.230 nan 0.000 0.433 173 L N -1.216 119.998 121.223 -0.016 0.000 1.994 173 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 173 L C 2.573 179.447 176.870 0.007 0.000 1.071 173 L CA 1.486 56.322 54.840 -0.007 0.000 0.745 173 L CB -0.855 41.206 42.059 0.002 0.000 0.892 173 L HN 0.281 nan 8.230 nan 0.000 0.431 174 L N -0.495 120.741 121.223 0.021 0.000 2.042 174 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 174 L C 2.622 179.506 176.870 0.023 0.000 1.076 174 L CA 0.975 55.830 54.840 0.025 0.000 0.749 174 L CB -0.557 41.526 42.059 0.040 0.000 0.893 174 L HN 0.246 nan 8.230 nan 0.000 0.432 175 L N 0.158 121.398 121.223 0.027 0.000 2.056 175 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 175 L C 2.592 179.469 176.870 0.011 0.000 1.078 175 L CA 1.914 56.767 54.840 0.022 0.000 0.749 175 L CB -0.615 41.461 42.059 0.028 0.000 0.901 175 L HN 0.141 nan 8.230 nan 0.000 0.433 176 A N -1.354 121.468 122.820 0.003 0.000 2.015 176 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 176 A C 2.033 179.619 177.584 0.003 0.000 1.163 176 A CA 1.552 53.588 52.037 -0.002 0.000 0.646 176 A CB -0.421 18.572 19.000 -0.012 0.000 0.806 176 A HN 0.686 nan 8.150 nan 0.000 0.448 177 Q N -1.595 118.208 119.800 0.006 0.000 2.220 177 Q HA 0.309 4.649 4.340 -0.001 0.000 0.205 177 Q C 0.901 176.906 176.000 0.008 0.000 0.865 177 Q CA 0.207 56.014 55.803 0.007 0.000 0.960 177 Q CB 0.376 29.118 28.738 0.007 0.000 1.097 177 Q HN 0.774 nan 8.270 nan 0.000 0.493 178 G N 1.786 110.592 108.800 0.010 0.000 2.179 178 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.257 178 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.257 178 G C 0.672 175.580 174.900 0.012 0.000 1.010 178 G CA 0.822 45.928 45.100 0.010 0.000 0.736 178 G HN 0.336 nan 8.290 nan 0.000 0.513 179 K N -1.116 119.292 120.400 0.014 0.000 2.353 179 K HA 0.360 4.680 4.320 -0.001 0.000 0.195 179 K C 2.236 178.849 176.600 0.022 0.000 1.031 179 K CA 0.195 56.490 56.287 0.015 0.000 1.079 179 K CB 0.183 32.690 32.500 0.011 0.000 0.857 179 K HN 0.267 nan 8.250 nan 0.000 0.535 180 L N 2.031 123.271 121.223 0.029 0.000 2.017 180 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 180 L C 1.295 178.191 176.870 0.043 0.000 1.073 180 L CA 2.039 56.904 54.840 0.043 0.000 0.745 180 L CB -0.341 41.745 42.059 0.045 0.000 0.894 180 L HN 0.073 nan 8.230 nan 0.000 0.432 181 D N -0.402 120.017 120.400 0.031 0.000 2.133 181 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 181 D C 2.055 178.373 176.300 0.031 0.000 0.997 181 D CA 1.396 55.412 54.000 0.028 0.000 0.840 181 D CB 0.034 40.845 40.800 0.019 0.000 0.947 181 D HN 0.456 nan 8.370 nan 0.000 0.452 182 E N 0.067 120.283 120.200 0.026 0.000 2.276 182 E HA 0.177 4.527 4.350 -0.001 0.000 0.193 182 E C 0.706 177.320 176.600 0.022 0.000 0.983 182 E CA 0.024 56.437 56.400 0.022 0.000 0.861 182 E CB -0.265 29.443 29.700 0.013 0.000 0.817 182 E HN 0.130 nan 8.360 nan 0.000 0.485 183 A N 2.619 125.454 122.820 0.025 0.000 2.598 183 A HA -0.027 4.293 4.320 -0.001 0.000 0.239 183 A C 0.242 177.826 177.584 -0.001 0.000 1.032 183 A CA 0.565 52.607 52.037 0.008 0.000 0.760 183 A CB 0.081 19.093 19.000 0.020 0.000 0.946 183 A HN -0.171 nan 8.150 nan 0.000 0.512 184 K N 1.589 121.952 120.400 -0.062 0.000 2.292 184 K HA 0.686 5.006 4.320 -0.001 0.000 0.257 184 K C 0.192 176.620 176.600 -0.287 0.000 0.940 184 K CA 0.104 56.330 56.287 -0.101 0.000 0.811 184 K CB 2.049 34.519 32.500 -0.051 0.000 1.120 184 K HN 0.940 nan 8.250 nan 0.000 0.428 185 G N 1.228 109.693 108.800 -0.559 0.000 2.766 185 G HA2 0.549 4.508 3.960 -0.001 0.000 0.288 185 G HA3 0.549 4.508 3.960 -0.001 0.000 0.288 185 G C -1.581 173.029 174.900 -0.484 0.000 1.408 185 G CA -0.524 44.059 45.100 -0.861 0.000 0.852 185 G HN 0.314 nan 8.290 nan 0.000 0.487 186 Q N -0.203 119.456 119.800 -0.235 0.000 2.310 186 Q HA 0.516 4.856 4.340 -0.001 0.000 0.270 186 Q C -0.157 175.986 176.000 0.237 0.000 1.025 186 Q CA -0.511 55.346 55.803 0.091 0.000 0.772 186 Q CB 2.050 30.800 28.738 0.020 0.000 1.253 186 Q HN 0.436 nan 8.270 nan 0.000 0.450 187 S N 3.661 119.581 115.700 0.366 0.000 4.117 187 S HA 0.239 4.709 4.470 -0.001 0.000 0.191 187 S C 0.065 174.743 174.600 0.130 0.000 1.308 187 S CA -0.164 58.186 58.200 0.250 0.000 0.906 187 S CB -1.166 62.101 63.200 0.113 0.000 1.565 187 S HN 0.550 nan 8.310 nan 0.000 0.439 188 I N 0.000 120.634 120.570 0.107 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 188 I CA 0.000 61.335 61.300 0.059 0.000 1.566 188 I CB 0.000 38.020 38.000 0.033 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494