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 2hkz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 R N 2.827 123.359 120.500 0.053 0.000 2.480 2 R HA 0.809 5.148 4.340 -0.002 0.000 0.306 2 R C -1.733 174.625 176.300 0.095 0.000 0.958 2 R CA -0.631 55.510 56.100 0.069 0.000 0.861 2 R CB 2.269 32.615 30.300 0.076 0.000 1.171 2 R HN 0.549 nan 8.270 nan 0.000 0.445 3 V N 4.158 124.125 119.914 0.088 0.000 2.656 3 V HA 0.434 4.553 4.120 -0.002 0.000 0.307 3 V C -0.811 175.348 176.094 0.110 0.000 1.051 3 V CA -0.987 61.376 62.300 0.105 0.000 0.893 3 V CB 2.334 34.197 31.823 0.065 0.000 0.999 3 V HN 0.484 nan 8.190 nan 0.000 0.426 4 L N 6.139 127.455 121.223 0.155 0.000 2.319 4 L HA 0.636 4.975 4.340 -0.002 0.000 0.281 4 L C -0.919 176.051 176.870 0.168 0.000 1.005 4 L CA 0.011 54.936 54.840 0.141 0.000 0.828 4 L CB 1.169 43.298 42.059 0.116 0.000 1.227 4 L HN 0.553 nan 8.230 nan 0.000 0.415 5 L N 6.436 127.720 121.223 0.101 0.000 2.272 5 L HA 0.549 4.888 4.340 -0.002 0.000 0.289 5 L C -0.722 176.199 176.870 0.086 0.000 1.032 5 L CA -0.478 54.406 54.840 0.073 0.000 0.810 5 L CB 1.410 43.485 42.059 0.026 0.000 1.205 5 L HN 0.449 nan 8.230 nan 0.000 0.422 6 I N 2.603 123.235 120.570 0.103 0.000 2.439 6 I HA 0.195 4.363 4.170 -0.002 0.000 0.285 6 I C -0.045 176.145 176.117 0.121 0.000 1.021 6 I CA -0.363 61.001 61.300 0.107 0.000 1.091 6 I CB 1.440 39.527 38.000 0.145 0.000 1.242 6 I HN 0.666 nan 8.210 nan 0.000 0.439 7 H N 5.324 124.395 119.070 0.002 0.000 2.878 7 H HA 0.361 4.916 4.556 -0.002 0.000 0.290 7 H C -0.478 174.830 175.328 -0.033 0.000 1.065 7 H CA 0.017 56.067 56.048 0.002 0.000 1.477 7 H CB 0.743 30.527 29.762 0.037 0.000 1.484 7 H HN 0.624 nan 8.280 nan 0.000 0.504 8 S N 3.824 119.591 115.700 0.112 0.000 2.566 8 S HA 0.067 4.536 4.470 -0.002 0.000 0.298 8 S C 0.462 174.998 174.600 -0.108 0.000 1.083 8 S CA -1.005 57.147 58.200 -0.081 0.000 0.978 8 S CB 1.763 64.906 63.200 -0.095 0.000 1.073 8 S HN 0.728 nan 8.310 nan 0.000 0.491 9 D N 0.275 120.553 120.400 -0.203 0.000 2.224 9 D HA 0.059 4.698 4.640 -0.002 0.000 0.205 9 D C -0.020 176.316 176.300 0.060 0.000 0.965 9 D CA 1.627 55.575 54.000 -0.087 0.000 0.852 9 D CB 0.047 40.797 40.800 -0.084 0.000 0.947 9 D HN 0.685 nan 8.370 nan 0.000 0.494 10 Y N -1.543 118.757 120.300 -0.000 0.000 2.687 10 Y HA 0.514 5.063 4.550 -0.002 0.000 0.338 10 Y C -1.959 173.931 175.900 -0.016 0.000 1.189 10 Y CA -1.672 56.428 58.100 -0.001 0.000 1.097 10 Y CB 0.597 39.056 38.460 -0.001 0.000 1.342 10 Y HN -0.236 nan 8.280 nan 0.000 0.461 11 I N 1.631 122.320 120.570 0.199 0.000 2.769 11 I HA 0.756 4.925 4.170 -0.002 0.000 0.298 11 I C -1.540 174.630 176.117 0.089 0.000 1.128 11 I CA -0.743 60.593 61.300 0.060 0.000 1.031 11 I CB 2.305 40.127 38.000 -0.296 0.000 1.235 11 I HN 0.893 nan 8.210 nan 0.000 0.423 12 E N 5.628 125.926 120.200 0.163 0.000 2.352 12 E HA 0.514 4.863 4.350 -0.002 0.000 0.280 12 E C -2.197 174.577 176.600 0.290 0.000 0.930 12 E CA -0.571 55.910 56.400 0.135 0.000 0.765 12 E CB 1.946 31.697 29.700 0.085 0.000 1.219 12 E HN 0.542 nan 8.360 nan 0.000 0.434 13 Y N 0.763 121.158 120.300 0.158 0.000 2.625 13 Y HA 0.685 5.233 4.550 -0.002 0.000 0.338 13 Y C -1.621 174.374 175.900 0.158 0.000 1.123 13 Y CA -1.000 57.245 58.100 0.241 0.000 1.046 13 Y CB 1.767 40.406 38.460 0.299 0.000 1.299 13 Y HN 0.484 nan 8.280 nan 0.000 0.464 14 E N 2.078 122.464 120.200 0.310 0.000 2.287 14 E HA 0.499 4.847 4.350 -0.002 0.000 0.274 14 E C -1.855 174.911 176.600 0.276 0.000 0.896 14 E CA -0.839 55.652 56.400 0.151 0.000 0.788 14 E CB 2.279 32.024 29.700 0.074 0.000 1.244 14 E HN 0.743 nan 8.360 nan 0.000 0.408 15 V N 4.888 124.939 119.914 0.228 0.000 2.763 15 V HA 0.075 4.193 4.120 -0.002 0.000 0.306 15 V C 0.711 176.877 176.094 0.120 0.000 1.059 15 V CA 0.394 62.773 62.300 0.131 0.000 1.138 15 V CB 0.935 32.694 31.823 -0.106 0.000 0.940 15 V HN 0.683 nan 8.190 nan 0.000 0.489 16 K N 1.971 122.484 120.400 0.189 0.000 2.041 16 K HA 0.398 4.716 4.320 -0.002 0.000 0.277 16 K C -0.596 176.158 176.600 0.258 0.000 0.965 16 K CA -0.844 55.565 56.287 0.203 0.000 1.138 16 K CB 0.136 32.778 32.500 0.236 0.000 3.194 16 K HN 0.580 nan 8.250 nan 0.000 1.085 17 D N 2.000 122.577 120.400 0.296 0.000 2.400 17 D HA 0.177 4.816 4.640 -0.002 0.000 0.238 17 D C 0.020 176.529 176.300 0.348 0.000 1.157 17 D CA 0.521 54.709 54.000 0.312 0.000 0.889 17 D CB 0.265 41.243 40.800 0.298 0.000 1.199 17 D HN 0.345 nan 8.370 nan 0.000 0.436 18 K N 0.461 120.985 120.400 0.206 0.000 2.382 18 K HA 0.504 4.823 4.320 -0.002 0.000 0.275 18 K C 0.696 177.184 176.600 -0.186 0.000 1.009 18 K CA 0.246 56.486 56.287 -0.077 0.000 0.970 18 K CB 0.514 32.926 32.500 -0.146 0.000 0.934 18 K HN 0.567 nan 8.250 nan 0.000 0.479 19 A N 1.585 124.096 122.820 -0.516 0.000 2.288 19 A HA 0.463 4.781 4.320 -0.002 0.000 0.216 19 A C 0.467 177.808 177.584 -0.405 0.000 1.199 19 A CA 0.151 51.776 52.037 -0.688 0.000 0.891 19 A CB 0.154 18.465 19.000 -1.150 0.000 0.923 19 A HN 0.602 nan 8.150 nan 0.000 0.500 20 L N -1.802 119.180 121.223 -0.401 0.000 2.333 20 L HA 0.427 4.766 4.340 -0.002 0.000 0.263 20 L C 0.967 177.702 176.870 -0.225 0.000 1.014 20 L CA -0.835 53.829 54.840 -0.293 0.000 0.820 20 L CB 1.962 43.815 42.059 -0.344 0.000 1.352 20 L HN 0.018 nan 8.230 nan 0.000 0.421 21 K N 0.698 121.013 120.400 -0.141 0.000 2.103 21 K HA 0.048 4.366 4.320 -0.002 0.000 0.204 21 K C 0.389 176.927 176.600 -0.102 0.000 1.052 21 K CA 1.371 57.600 56.287 -0.097 0.000 0.945 21 K CB 0.191 32.656 32.500 -0.059 0.000 0.722 21 K HN 0.453 nan 8.250 nan 0.000 0.443 22 N N 1.929 120.566 118.700 -0.106 0.000 2.990 22 N HA 0.197 4.935 4.740 -0.002 0.000 0.288 22 N C -2.549 172.893 175.510 -0.114 0.000 1.624 22 N CA -1.024 51.978 53.050 -0.081 0.000 0.961 22 N CB 0.978 39.443 38.487 -0.036 0.000 1.259 22 N HN 0.252 nan 8.380 nan 0.000 0.489 23 P HA 0.034 nan 4.420 nan 0.000 0.288 23 P C -0.098 177.148 177.300 -0.090 0.000 1.291 23 P CA -0.227 62.661 63.100 -0.353 0.000 0.766 23 P CB 1.264 32.388 31.700 -0.961 0.000 1.242 24 E N 0.989 121.210 120.200 0.036 0.000 2.259 24 E HA 0.162 4.511 4.350 -0.002 0.000 0.281 24 E C -1.846 174.890 176.600 0.227 0.000 1.037 24 E CA -2.214 54.291 56.400 0.176 0.000 0.854 24 E CB 0.269 30.107 29.700 0.230 0.000 1.051 24 E HN 0.225 nan 8.360 nan 0.000 0.409 25 P HA 0.021 nan 4.420 nan 0.000 0.267 25 P C -0.517 176.840 177.300 0.096 0.000 1.205 25 P CA 0.057 63.228 63.100 0.118 0.000 0.765 25 P CB 0.385 32.125 31.700 0.067 0.000 0.828 26 I N 0.312 120.929 120.570 0.078 0.000 2.828 26 I HA 0.514 4.682 4.170 -0.002 0.000 0.302 26 I C -0.150 175.968 176.117 0.001 0.000 1.101 26 I CA -1.331 59.976 61.300 0.011 0.000 1.031 26 I CB 1.388 39.340 38.000 -0.080 0.000 1.231 26 I HN 0.352 nan 8.210 nan 0.000 0.427 27 S N 2.932 118.630 115.700 -0.003 0.000 2.686 27 S HA 0.334 4.803 4.470 -0.002 0.000 0.270 27 S C 0.862 175.457 174.600 -0.008 0.000 1.194 27 S CA 0.065 58.266 58.200 0.002 0.000 0.990 27 S CB 1.636 64.841 63.200 0.009 0.000 1.029 27 S HN 0.724 nan 8.310 nan 0.000 0.560 28 E N 0.546 120.743 120.200 -0.004 0.000 2.110 28 E HA -0.139 4.209 4.350 -0.002 0.000 0.193 28 E C 1.334 177.927 176.600 -0.011 0.000 0.988 28 E CA 1.748 58.142 56.400 -0.009 0.000 0.804 28 E CB -0.601 29.097 29.700 -0.004 0.000 0.745 28 E HN 0.824 nan 8.360 nan 0.000 0.458 29 D N -1.383 119.016 120.400 -0.001 0.000 2.264 29 D HA -0.049 4.590 4.640 -0.002 0.000 0.208 29 D C 1.556 177.865 176.300 0.015 0.000 0.966 29 D CA 0.772 54.773 54.000 0.003 0.000 0.864 29 D CB 0.101 40.910 40.800 0.015 0.000 0.933 29 D HN 0.243 nan 8.370 nan 0.000 0.499 30 M N -0.003 119.610 119.600 0.021 0.000 2.492 30 M HA -0.022 4.457 4.480 -0.002 0.000 0.262 30 M C 1.448 177.814 176.300 0.110 0.000 1.090 30 M CA 0.676 56.011 55.300 0.059 0.000 1.110 30 M CB 0.155 32.760 32.600 0.007 0.000 1.407 30 M HN -0.000 nan 8.290 nan 0.000 0.470 31 K N 1.697 122.109 120.400 0.020 0.000 2.487 31 K HA 0.053 4.372 4.320 -0.002 0.000 0.192 31 K C -0.048 176.527 176.600 -0.041 0.000 1.027 31 K CA 0.211 56.510 56.287 0.020 0.000 1.054 31 K CB -0.041 32.429 32.500 -0.050 0.000 0.824 31 K HN 0.397 nan 8.250 nan 0.000 0.510 32 R N -0.974 119.381 120.500 -0.241 0.000 2.634 32 R HA 0.574 4.913 4.340 -0.002 0.000 0.263 32 R C -1.040 174.880 176.300 -0.634 0.000 1.060 32 R CA -1.025 54.717 56.100 -0.596 0.000 0.898 32 R CB 1.448 31.587 30.300 -0.268 0.000 1.253 32 R HN 0.061 nan 8.270 nan 0.000 0.461 33 G N 0.902 109.208 108.800 -0.823 0.000 2.576 33 G HA2 0.621 4.580 3.960 -0.002 0.000 0.290 33 G HA3 0.621 4.580 3.960 -0.002 0.000 0.290 33 G C -1.883 172.940 174.900 -0.128 0.000 1.442 33 G CA -0.986 43.942 45.100 -0.287 0.000 0.792 33 G HN 0.630 nan 8.290 nan 0.000 0.491 34 R N -0.225 120.291 120.500 0.027 0.000 2.594 34 R HA 0.692 5.030 4.340 -0.002 0.000 0.265 34 R C -1.524 174.834 176.300 0.098 0.000 1.070 34 R CA -0.724 55.398 56.100 0.038 0.000 0.909 34 R CB 1.725 32.021 30.300 -0.006 0.000 1.243 34 R HN 0.583 nan 8.270 nan 0.000 0.455 35 M N 2.168 121.827 119.600 0.099 0.000 2.531 35 M HA 0.413 4.892 4.480 -0.002 0.000 0.286 35 M C -1.232 175.149 176.300 0.136 0.000 1.232 35 M CA -0.776 54.606 55.300 0.136 0.000 0.877 35 M CB 3.028 35.745 32.600 0.196 0.000 1.726 35 M HN 0.560 nan 8.290 nan 0.000 0.463 36 E N 0.264 120.546 120.200 0.136 0.000 2.336 36 E HA 0.388 4.737 4.350 -0.002 0.000 0.267 36 E C -1.096 175.585 176.600 0.136 0.000 0.906 36 E CA -0.826 55.663 56.400 0.148 0.000 0.781 36 E CB 1.491 31.267 29.700 0.127 0.000 1.261 36 E HN 0.519 nan 8.360 nan 0.000 0.436 37 E N 0.186 120.462 120.200 0.127 0.000 2.222 37 E HA -0.160 4.188 4.350 -0.002 0.000 0.189 37 E C -1.533 175.186 176.600 0.199 0.000 1.415 37 E CA 0.495 56.985 56.400 0.149 0.000 0.689 37 E CB -0.936 28.848 29.700 0.140 0.000 1.107 37 E HN 0.231 nan 8.360 nan 0.000 0.350 38 V N 1.147 121.179 119.914 0.196 0.000 2.876 38 V HA 0.622 4.741 4.120 -0.002 0.000 0.312 38 V C -0.967 175.226 176.094 0.164 0.000 1.085 38 V CA -1.199 61.202 62.300 0.169 0.000 0.945 38 V CB 1.906 33.814 31.823 0.142 0.000 1.017 38 V HN 0.284 nan 8.190 nan 0.000 0.428 39 L N 7.107 128.367 121.223 0.063 0.000 2.268 39 L HA 0.549 4.887 4.340 -0.002 0.000 0.289 39 L C -0.431 176.440 176.870 0.003 0.000 1.064 39 L CA 0.356 55.193 54.840 -0.005 0.000 0.824 39 L CB 1.087 43.069 42.059 -0.129 0.000 1.202 39 L HN 0.528 nan 8.230 nan 0.000 0.433 40 V N 5.381 125.291 119.914 -0.008 0.000 2.461 40 V HA 0.575 4.694 4.120 -0.002 0.000 0.275 40 V C 0.628 176.625 176.094 -0.161 0.000 1.047 40 V CA -0.247 61.991 62.300 -0.102 0.000 0.955 40 V CB 0.971 32.635 31.823 -0.265 0.000 0.988 40 V HN 0.912 nan 8.190 nan 0.000 0.471 41 A N 5.993 128.716 122.820 -0.163 0.000 2.412 41 A HA 0.685 5.004 4.320 -0.002 0.000 0.334 41 A C -0.574 176.928 177.584 -0.137 0.000 1.419 41 A CA -0.408 51.569 52.037 -0.101 0.000 0.930 41 A CB -0.211 18.754 19.000 -0.058 0.000 1.149 41 A HN 0.641 nan 8.150 nan 0.000 0.515 42 F N 2.436 122.379 119.950 -0.010 0.000 2.471 42 F HA 0.362 4.888 4.527 -0.002 0.000 0.365 42 F C 0.419 176.281 175.800 0.104 0.000 1.095 42 F CA 0.389 58.382 58.000 -0.013 0.000 1.174 42 F CB 0.656 39.464 39.000 -0.320 0.000 1.105 42 F HN 0.356 nan 8.300 nan 0.000 0.535 43 I N 2.748 123.498 120.570 0.300 0.000 2.406 43 I HA 0.227 4.395 4.170 -0.002 0.000 0.290 43 I C -0.288 175.963 176.117 0.224 0.000 0.999 43 I CA -0.559 60.866 61.300 0.208 0.000 1.124 43 I CB 1.938 39.995 38.000 0.095 0.000 1.289 43 I HN 0.408 nan 8.210 nan 0.000 0.441 44 S N 6.279 122.083 115.700 0.174 0.000 2.520 44 S HA 0.457 4.925 4.470 -0.002 0.000 0.324 44 S C -0.543 174.093 174.600 0.062 0.000 1.069 44 S CA -0.551 57.723 58.200 0.124 0.000 1.121 44 S CB 0.631 63.902 63.200 0.118 0.000 0.971 44 S HN 0.320 nan 8.310 nan 0.000 0.463 45 V N 6.108 126.039 119.914 0.029 0.000 2.455 45 V HA 0.303 4.422 4.120 -0.002 0.000 0.273 45 V C 0.517 176.608 176.094 -0.004 0.000 1.045 45 V CA -0.176 62.119 62.300 -0.009 0.000 0.976 45 V CB 0.680 32.464 31.823 -0.065 0.000 0.993 45 V HN 0.834 nan 8.190 nan 0.000 0.475 46 E N 2.948 123.147 120.200 -0.002 0.000 2.250 46 E HA 0.280 4.629 4.350 -0.002 0.000 0.265 46 E C 0.567 177.162 176.600 -0.008 0.000 1.033 46 E CA -0.830 55.569 56.400 -0.001 0.000 0.888 46 E CB 1.265 30.969 29.700 0.006 0.000 1.151 46 E HN 0.483 nan 8.360 nan 0.000 0.412 47 K N 0.669 121.066 120.400 -0.006 0.000 2.063 47 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 47 K C 1.516 178.111 176.600 -0.008 0.000 1.048 47 K CA 1.401 57.684 56.287 -0.008 0.000 0.928 47 K CB -0.493 32.004 32.500 -0.005 0.000 0.713 47 K HN 0.345 nan 8.250 nan 0.000 0.442 48 V N 1.830 121.741 119.914 -0.005 0.000 2.594 48 V HA -0.201 3.918 4.120 -0.002 0.000 0.253 48 V C 1.217 177.306 176.094 -0.008 0.000 1.069 48 V CA 2.027 64.324 62.300 -0.005 0.000 1.082 48 V CB -0.615 31.207 31.823 -0.001 0.000 0.680 48 V HN 0.376 nan 8.190 nan 0.000 0.469 49 D N 0.029 120.422 120.400 -0.010 0.000 2.310 49 D HA -0.131 4.507 4.640 -0.002 0.000 0.212 49 D C 1.981 178.269 176.300 -0.020 0.000 0.965 49 D CA 0.669 54.660 54.000 -0.015 0.000 0.879 49 D CB -0.103 40.685 40.800 -0.019 0.000 0.921 49 D HN 0.570 nan 8.370 nan 0.000 0.510 50 E N 0.536 120.724 120.200 -0.020 0.000 2.409 50 E HA -0.090 4.258 4.350 -0.002 0.000 0.198 50 E C 1.675 178.265 176.600 -0.017 0.000 1.024 50 E CA 0.414 56.801 56.400 -0.021 0.000 0.861 50 E CB 0.116 29.804 29.700 -0.020 0.000 0.788 50 E HN 0.289 nan 8.360 nan 0.000 0.521 51 K N 0.396 120.788 120.400 -0.013 0.000 2.148 51 K HA -0.042 4.277 4.320 -0.002 0.000 0.204 51 K C 0.872 177.465 176.600 -0.011 0.000 1.050 51 K CA 0.629 56.910 56.287 -0.010 0.000 0.942 51 K CB 0.170 32.666 32.500 -0.008 0.000 0.724 51 K HN -0.074 nan 8.250 nan 0.000 0.446 52 N N -0.722 117.971 118.700 -0.013 0.000 2.824 52 N HA 0.122 4.861 4.740 -0.002 0.000 0.224 52 N C -2.670 172.830 175.510 -0.016 0.000 1.418 52 N CA -1.097 51.946 53.050 -0.013 0.000 0.743 52 N CB 1.208 39.689 38.487 -0.009 0.000 1.395 52 N HN -0.251 nan 8.380 nan 0.000 0.548 53 P HA -0.162 nan 4.420 nan 0.000 0.216 53 P C 1.167 178.454 177.300 -0.022 0.000 1.153 53 P CA 1.193 64.278 63.100 -0.026 0.000 0.858 53 P CB 0.589 32.270 31.700 -0.031 0.000 0.789 54 E N -0.260 119.930 120.200 -0.018 0.000 2.047 54 E HA -0.236 4.113 4.350 -0.002 0.000 0.191 54 E C 2.120 178.713 176.600 -0.011 0.000 0.987 54 E CA 0.952 57.344 56.400 -0.015 0.000 0.799 54 E CB -0.256 29.436 29.700 -0.012 0.000 0.752 54 E HN 0.222 nan 8.360 nan 0.000 0.449 55 E N 0.060 120.254 120.200 -0.010 0.000 2.058 55 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 55 E C 2.153 178.749 176.600 -0.007 0.000 0.997 55 E CA 1.449 57.845 56.400 -0.007 0.000 0.801 55 E CB 0.115 29.811 29.700 -0.006 0.000 0.746 55 E HN 0.161 nan 8.360 nan 0.000 0.450 56 V N 0.658 120.567 119.914 -0.009 0.000 2.343 56 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 56 V C 2.441 178.529 176.094 -0.009 0.000 1.051 56 V CA 1.908 64.203 62.300 -0.009 0.000 1.036 56 V CB -0.445 31.371 31.823 -0.012 0.000 0.654 56 V HN 0.239 nan 8.190 nan 0.000 0.451 57 S N -0.011 115.681 115.700 -0.013 0.000 2.356 57 S HA -0.102 4.367 4.470 -0.002 0.000 0.223 57 S C 1.907 176.503 174.600 -0.007 0.000 1.032 57 S CA 1.523 59.715 58.200 -0.013 0.000 1.005 57 S CB -0.354 62.836 63.200 -0.016 0.000 0.867 57 S HN 0.462 nan 8.310 nan 0.000 0.449 58 L N 1.180 122.399 121.223 -0.006 0.000 2.042 58 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 58 L C 2.470 179.340 176.870 0.001 0.000 1.076 58 L CA 1.353 56.192 54.840 -0.002 0.000 0.749 58 L CB -0.536 41.522 42.059 -0.002 0.000 0.893 58 L HN 0.259 nan 8.230 nan 0.000 0.432 59 K N 0.052 120.452 120.400 -0.000 0.000 2.057 59 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 59 K C 2.254 178.855 176.600 0.001 0.000 1.049 59 K CA 1.411 57.699 56.287 0.002 0.000 0.931 59 K CB -0.270 32.231 32.500 0.002 0.000 0.714 59 K HN 0.301 nan 8.250 nan 0.000 0.440 60 A N 1.615 124.433 122.820 -0.002 0.000 1.898 60 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 60 A C 2.056 179.634 177.584 -0.010 0.000 1.181 60 A CA 1.112 53.146 52.037 -0.005 0.000 0.620 60 A CB -0.440 18.557 19.000 -0.006 0.000 0.819 60 A HN 0.097 nan 8.150 nan 0.000 0.442 61 I N 0.072 120.638 120.570 -0.006 0.000 2.151 61 I HA -0.249 3.920 4.170 -0.002 0.000 0.243 61 I C 2.502 178.624 176.117 0.007 0.000 1.080 61 I CA 2.211 63.510 61.300 -0.002 0.000 1.339 61 I CB -1.334 36.672 38.000 0.010 0.000 1.039 61 I HN 0.465 nan 8.210 nan 0.000 0.409 62 E N 1.217 121.425 120.200 0.013 0.000 2.058 62 E HA -0.226 4.122 4.350 -0.002 0.000 0.194 62 E C 2.094 178.702 176.600 0.013 0.000 0.997 62 E CA 1.497 57.909 56.400 0.021 0.000 0.801 62 E CB -0.076 29.634 29.700 0.016 0.000 0.746 62 E HN 0.279 nan 8.360 nan 0.000 0.450 63 E N 0.148 120.349 120.200 0.002 0.000 2.051 63 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 63 E C 2.344 178.932 176.600 -0.021 0.000 0.991 63 E CA 1.147 57.545 56.400 -0.003 0.000 0.799 63 E CB -0.316 29.384 29.700 -0.001 0.000 0.748 63 E HN 0.427 nan 8.360 nan 0.000 0.449 64 I N 0.799 121.344 120.570 -0.042 0.000 2.179 64 I HA -0.258 3.910 4.170 -0.002 0.000 0.242 64 I C 2.407 178.440 176.117 -0.140 0.000 1.088 64 I CA 0.883 62.127 61.300 -0.093 0.000 1.357 64 I CB -0.262 37.670 38.000 -0.113 0.000 1.051 64 I HN -0.038 nan 8.210 nan 0.000 0.409 65 S N 0.469 116.112 115.700 -0.094 0.000 2.359 65 S HA -0.256 4.213 4.470 -0.002 0.000 0.224 65 S C 2.012 176.646 174.600 0.056 0.000 1.035 65 S CA 1.562 59.756 58.200 -0.010 0.000 1.018 65 S CB -0.278 63.030 63.200 0.181 0.000 0.876 65 S HN 0.333 nan 8.310 nan 0.000 0.448 66 K N 0.818 121.238 120.400 0.034 0.000 2.103 66 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 66 K C 1.841 178.449 176.600 0.012 0.000 1.048 66 K CA 1.149 57.456 56.287 0.033 0.000 0.930 66 K CB -0.174 32.339 32.500 0.022 0.000 0.716 66 K HN 0.150 nan 8.250 nan 0.000 0.444 67 V N 0.696 120.598 119.914 -0.020 0.000 2.453 67 V HA -0.149 3.970 4.120 -0.002 0.000 0.247 67 V C 2.254 178.308 176.094 -0.066 0.000 1.048 67 V CA 1.710 63.988 62.300 -0.036 0.000 1.049 67 V CB -0.280 31.517 31.823 -0.044 0.000 0.672 67 V HN 0.476 nan 8.190 nan 0.000 0.457 68 A N -0.239 122.521 122.820 -0.100 0.000 1.940 68 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 68 A C 2.161 179.754 177.584 0.015 0.000 1.176 68 A CA 1.645 53.611 52.037 -0.120 0.000 0.631 68 A CB -0.348 18.472 19.000 -0.300 0.000 0.814 68 A HN 0.549 nan 8.150 nan 0.000 0.446 69 E N 0.058 120.307 120.200 0.082 0.000 2.106 69 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 69 E C 2.148 178.771 176.600 0.039 0.000 0.984 69 E CA 1.380 57.835 56.400 0.093 0.000 0.806 69 E CB -0.418 29.339 29.700 0.094 0.000 0.750 69 E HN 0.814 nan 8.360 nan 0.000 0.458 70 Q N 0.421 120.231 119.800 0.016 0.000 2.079 70 Q HA -0.091 4.248 4.340 -0.002 0.000 0.200 70 Q C 2.259 178.263 176.000 0.006 0.000 0.974 70 Q CA 1.690 57.500 55.803 0.011 0.000 0.840 70 Q CB -0.057 28.686 28.738 0.008 0.000 0.898 70 Q HN 0.271 nan 8.270 nan 0.000 0.430 71 V N -2.831 117.063 119.914 -0.034 0.000 3.649 71 V HA 0.184 4.302 4.120 -0.002 0.000 0.275 71 V C -0.163 175.921 176.094 -0.016 0.000 1.281 71 V CA -0.182 62.094 62.300 -0.041 0.000 1.143 71 V CB -0.314 31.353 31.823 -0.260 0.000 0.892 71 V HN 0.156 nan 8.190 nan 0.000 0.441 72 K N 0.226 120.627 120.400 0.002 0.000 3.150 72 K HA -0.143 4.175 4.320 -0.002 0.000 0.267 72 K C 0.140 176.775 176.600 0.059 0.000 1.028 72 K CA 1.079 57.395 56.287 0.048 0.000 0.753 72 K CB -2.145 30.395 32.500 0.067 0.000 1.288 72 K HN 1.060 nan 8.250 nan 0.000 0.473 73 A N 0.454 123.276 122.820 0.004 0.000 2.290 73 A HA 0.443 4.762 4.320 -0.002 0.000 0.310 73 A C 0.862 178.546 177.584 0.166 0.000 1.202 73 A CA -0.571 51.483 52.037 0.028 0.000 0.837 73 A CB 0.499 19.403 19.000 -0.160 0.000 1.139 73 A HN 0.338 nan 8.150 nan 0.000 0.509 74 E N 1.381 121.692 120.200 0.185 0.000 2.431 74 E HA 0.019 4.367 4.350 -0.002 0.000 0.200 74 E C -0.299 176.467 176.600 0.276 0.000 0.995 74 E CA 0.205 56.755 56.400 0.249 0.000 0.915 74 E CB 0.266 30.054 29.700 0.146 0.000 0.930 74 E HN 0.792 nan 8.360 nan 0.000 0.496 75 N N 0.775 119.584 118.700 0.183 0.000 2.361 75 N HA 0.386 5.125 4.740 -0.002 0.000 0.302 75 N C -1.241 174.314 175.510 0.076 0.000 1.074 75 N CA -0.446 52.696 53.050 0.154 0.000 0.850 75 N CB 2.634 41.214 38.487 0.155 0.000 1.228 75 N HN -0.210 nan 8.380 nan 0.000 0.491 76 V N 2.023 121.971 119.914 0.056 0.000 2.789 76 V HA 0.493 4.611 4.120 -0.002 0.000 0.311 76 V C -1.266 174.895 176.094 0.112 0.000 1.073 76 V CA -0.791 61.500 62.300 -0.015 0.000 0.921 76 V CB 1.892 33.591 31.823 -0.206 0.000 1.009 76 V HN 0.563 nan 8.190 nan 0.000 0.426 77 F N 3.271 123.189 119.950 -0.053 0.000 2.518 77 F HA 0.714 5.240 4.527 -0.002 0.000 0.323 77 F C -0.478 175.264 175.800 -0.097 0.000 1.129 77 F CA -0.620 57.359 58.000 -0.035 0.000 0.920 77 F CB 1.874 40.856 39.000 -0.029 0.000 1.160 77 F HN 0.259 nan 8.300 nan 0.000 0.440 78 V N 7.148 126.786 119.914 -0.459 0.000 2.348 78 V HA 0.135 4.254 4.120 -0.002 0.000 0.270 78 V C -1.005 174.876 176.094 -0.355 0.000 1.037 78 V CA -0.443 61.678 62.300 -0.299 0.000 0.872 78 V CB 0.625 32.304 31.823 -0.240 0.000 1.002 78 V HN 0.680 nan 8.190 nan 0.000 0.464 79 Y N 7.510 127.673 120.300 -0.228 0.000 2.478 79 Y HA 0.437 4.986 4.550 -0.002 0.000 0.329 79 Y C -2.289 173.615 175.900 0.006 0.000 0.967 79 Y CA -2.763 55.245 58.100 -0.155 0.000 1.255 79 Y CB 1.948 40.140 38.460 -0.447 0.000 1.103 79 Y HN 0.532 nan 8.280 nan 0.000 0.497 80 P HA -0.033 nan 4.420 nan 0.000 0.261 80 P C -1.262 176.377 177.300 0.564 0.000 1.183 80 P CA 0.780 64.035 63.100 0.259 0.000 0.761 80 P CB 0.118 31.962 31.700 0.239 0.000 0.785 81 F N 3.030 123.157 119.950 0.295 0.000 2.730 81 F HA 0.486 5.012 4.527 -0.002 0.000 0.335 81 F C 0.464 176.340 175.800 0.126 0.000 1.212 81 F CA -0.716 57.462 58.000 0.297 0.000 1.016 81 F CB 1.108 40.364 39.000 0.427 0.000 1.290 81 F HN 0.310 nan 8.300 nan 0.000 0.495 82 A N 2.964 125.631 122.820 -0.255 0.000 2.178 82 A HA 0.029 4.347 4.320 -0.002 0.000 0.211 82 A C 1.189 178.528 177.584 -0.407 0.000 1.157 82 A CA 0.712 52.574 52.037 -0.291 0.000 0.780 82 A CB -0.846 17.972 19.000 -0.303 0.000 0.828 82 A HN 0.896 nan 8.150 nan 0.000 0.476 83 H N -0.145 118.718 119.070 -0.346 0.000 2.563 83 H HA 0.158 4.712 4.556 -0.002 0.000 0.272 83 H C 1.338 176.639 175.328 -0.044 0.000 1.005 83 H CA 0.613 56.521 56.048 -0.233 0.000 1.171 83 H CB -0.158 29.372 29.762 -0.386 0.000 1.351 83 H HN 0.397 nan 8.280 nan 0.000 0.602 84 L N -0.824 120.471 121.223 0.121 0.000 2.492 84 L HA 0.075 4.414 4.340 -0.002 0.000 0.223 84 L C 0.753 177.672 176.870 0.082 0.000 1.132 84 L CA 0.152 55.079 54.840 0.146 0.000 0.850 84 L CB 0.234 42.411 42.059 0.197 0.000 0.966 84 L HN 0.099 nan 8.230 nan 0.000 0.454 85 S N -2.225 113.503 115.700 0.045 0.000 2.570 85 S HA 0.390 4.858 4.470 -0.002 0.000 0.270 85 S C 0.319 174.922 174.600 0.006 0.000 1.149 85 S CA -0.490 57.727 58.200 0.028 0.000 0.837 85 S CB 2.028 65.245 63.200 0.028 0.000 1.124 85 S HN -0.068 nan 8.310 nan 0.000 0.465 86 S N 1.087 116.792 115.700 0.008 0.000 2.502 86 S HA 0.236 4.705 4.470 -0.002 0.000 0.215 86 S C 0.004 174.604 174.600 -0.001 0.000 1.009 86 S CA 0.046 58.247 58.200 0.001 0.000 0.908 86 S CB 0.037 63.242 63.200 0.008 0.000 0.801 86 S HN 0.669 nan 8.310 nan 0.000 0.505 87 E N 2.235 122.437 120.200 0.003 0.000 2.028 87 E HA 0.279 4.628 4.350 -0.002 0.000 0.275 87 E C -0.710 175.890 176.600 0.000 0.000 1.171 87 E CA -0.022 56.379 56.400 0.002 0.000 1.186 87 E CB -0.229 29.474 29.700 0.005 0.000 1.256 87 E HN 0.394 nan 8.360 nan 0.000 0.474 88 L N 0.975 122.196 121.223 -0.003 0.000 2.436 88 L HA 0.450 4.789 4.340 -0.002 0.000 0.265 88 L C 0.788 177.658 176.870 -0.001 0.000 1.168 88 L CA -0.821 54.019 54.840 -0.001 0.000 0.815 88 L CB 0.800 42.857 42.059 -0.004 0.000 1.109 88 L HN 0.296 nan 8.230 nan 0.000 0.462 89 A N 2.766 125.584 122.820 -0.004 0.000 2.287 89 A HA 0.252 4.570 4.320 -0.002 0.000 0.273 89 A C 0.007 177.587 177.584 -0.007 0.000 1.091 89 A CA -0.513 51.516 52.037 -0.014 0.000 0.817 89 A CB 0.432 19.412 19.000 -0.035 0.000 1.069 89 A HN 0.754 nan 8.150 nan 0.000 0.492 90 K N 1.153 121.545 120.400 -0.014 0.000 2.489 90 K HA 0.061 4.379 4.320 -0.002 0.000 0.278 90 K C -1.821 174.774 176.600 -0.008 0.000 1.000 90 K CA -0.935 55.349 56.287 -0.005 0.000 1.012 90 K CB 0.404 32.895 32.500 -0.014 0.000 0.903 90 K HN 0.280 nan 8.250 nan 0.000 0.485 91 P HA -0.248 nan 4.420 nan 0.000 0.216 91 P C 1.144 178.417 177.300 -0.044 0.000 1.154 91 P CA 1.780 64.944 63.100 0.106 0.000 0.865 91 P CB 0.133 31.960 31.700 0.212 0.000 0.789 92 S N -1.430 114.252 115.700 -0.030 0.000 2.368 92 S HA -0.121 4.347 4.470 -0.002 0.000 0.225 92 S C 1.967 176.501 174.600 -0.109 0.000 1.030 92 S CA 1.538 59.701 58.200 -0.060 0.000 0.999 92 S CB -1.686 61.495 63.200 -0.031 0.000 0.844 92 S HN -0.022 nan 8.310 nan 0.000 0.459 93 V N 2.475 122.330 119.914 -0.099 0.000 2.453 93 V HA -0.010 4.109 4.120 -0.002 0.000 0.247 93 V C 3.130 179.124 176.094 -0.166 0.000 1.048 93 V CA 1.377 63.614 62.300 -0.104 0.000 1.049 93 V CB -1.515 30.267 31.823 -0.070 0.000 0.672 93 V HN 0.658 nan 8.190 nan 0.000 0.457 94 A N -0.507 122.170 122.820 -0.239 0.000 1.877 94 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 94 A C 2.260 179.536 177.584 -0.514 0.000 1.186 94 A CA 2.322 54.136 52.037 -0.372 0.000 0.620 94 A CB -0.493 18.214 19.000 -0.487 0.000 0.822 94 A HN 0.466 nan 8.150 nan 0.000 0.443 95 M N -0.803 118.433 119.600 -0.607 0.000 2.117 95 M HA -0.174 4.304 4.480 -0.002 0.000 0.262 95 M C 1.912 178.065 176.300 -0.245 0.000 1.065 95 M CA 2.127 57.138 55.300 -0.482 0.000 1.114 95 M CB -0.222 32.184 32.600 -0.322 0.000 1.361 95 M HN 0.542 nan 8.290 nan 0.000 0.408 96 D N 0.253 120.546 120.400 -0.178 0.000 2.097 96 D HA -0.154 4.485 4.640 -0.002 0.000 0.195 96 D C 1.668 177.911 176.300 -0.095 0.000 0.989 96 D CA 1.498 55.434 54.000 -0.107 0.000 0.827 96 D CB -0.106 40.646 40.800 -0.081 0.000 0.966 96 D HN 0.400 nan 8.370 nan 0.000 0.456 97 I N -0.120 120.381 120.570 -0.114 0.000 2.315 97 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 97 I C 2.336 178.403 176.117 -0.083 0.000 1.117 97 I CA 0.453 61.702 61.300 -0.085 0.000 1.404 97 I CB -0.135 37.815 38.000 -0.084 0.000 1.071 97 I HN 0.101 nan 8.210 nan 0.000 0.419 98 L N 0.650 121.794 121.223 -0.132 0.000 2.093 98 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 98 L C 2.485 179.320 176.870 -0.059 0.000 1.085 98 L CA 1.369 56.140 54.840 -0.117 0.000 0.755 98 L CB -0.727 41.216 42.059 -0.192 0.000 0.904 98 L HN 0.423 nan 8.230 nan 0.000 0.435 99 N N 0.653 119.319 118.700 -0.057 0.000 2.142 99 N HA -0.192 4.547 4.740 -0.002 0.000 0.186 99 N C 2.019 177.569 175.510 0.065 0.000 1.023 99 N CA 1.148 54.214 53.050 0.027 0.000 0.852 99 N CB 0.093 38.581 38.487 0.002 0.000 0.998 99 N HN 0.264 nan 8.380 nan 0.000 0.424 100 R N 0.273 120.779 120.500 0.010 0.000 2.091 100 R HA -0.066 4.273 4.340 -0.002 0.000 0.238 100 R C 2.376 178.682 176.300 0.010 0.000 1.136 100 R CA 1.294 57.396 56.100 0.004 0.000 0.959 100 R CB -0.262 30.029 30.300 -0.014 0.000 0.856 100 R HN 0.100 nan 8.270 nan 0.000 0.437 101 V N 0.013 119.935 119.914 0.013 0.000 2.307 101 V HA -0.265 3.853 4.120 -0.002 0.000 0.245 101 V C 1.931 178.048 176.094 0.038 0.000 1.045 101 V CA 1.750 64.057 62.300 0.012 0.000 1.024 101 V CB -0.640 31.183 31.823 -0.001 0.000 0.651 101 V HN 0.310 nan 8.190 nan 0.000 0.449 102 Y N 1.043 121.295 120.300 -0.080 0.000 2.128 102 Y HA -0.319 4.230 4.550 -0.002 0.000 0.284 102 Y C 2.713 178.583 175.900 -0.050 0.000 1.154 102 Y CA 2.383 60.431 58.100 -0.088 0.000 1.149 102 Y CB -0.436 37.957 38.460 -0.112 0.000 0.976 102 Y HN 0.292 nan 8.280 nan 0.000 0.505 103 Q N -0.485 119.246 119.800 -0.116 0.000 2.079 103 Q HA -0.088 4.251 4.340 -0.002 0.000 0.200 103 Q C 2.417 178.336 176.000 -0.135 0.000 0.974 103 Q CA 1.490 57.172 55.803 -0.200 0.000 0.840 103 Q CB -0.590 28.110 28.738 -0.062 0.000 0.898 103 Q HN 0.630 nan 8.270 nan 0.000 0.430 104 G N 0.676 109.438 108.800 -0.064 0.000 2.422 104 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.218 104 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.218 104 G C 1.256 176.152 174.900 -0.007 0.000 1.146 104 G CA 0.449 45.531 45.100 -0.030 0.000 0.769 104 G HN 0.255 nan 8.290 nan 0.000 0.547 105 L N 0.551 121.763 121.223 -0.018 0.000 2.093 105 L HA 0.076 4.415 4.340 -0.002 0.000 0.208 105 L C 2.701 179.633 176.870 0.103 0.000 1.085 105 L CA 1.434 56.311 54.840 0.060 0.000 0.755 105 L CB -0.708 41.337 42.059 -0.024 0.000 0.904 105 L HN 0.219 nan 8.230 nan 0.000 0.435 106 K N -0.509 119.849 120.400 -0.071 0.000 2.155 106 K HA -0.118 4.201 4.320 -0.002 0.000 0.203 106 K C 1.762 178.329 176.600 -0.054 0.000 1.052 106 K CA 0.940 57.175 56.287 -0.086 0.000 0.948 106 K CB -0.003 32.355 32.500 -0.238 0.000 0.728 106 K HN 0.410 nan 8.250 nan 0.000 0.448 107 E N 0.395 120.563 120.200 -0.052 0.000 2.347 107 E HA -0.093 4.255 4.350 -0.002 0.000 0.196 107 E C 1.591 178.170 176.600 -0.035 0.000 1.008 107 E CA 0.472 56.846 56.400 -0.044 0.000 0.852 107 E CB 0.133 29.810 29.700 -0.039 0.000 0.783 107 E HN 0.158 nan 8.360 nan 0.000 0.505 108 R N -0.607 119.891 120.500 -0.003 0.000 2.310 108 R HA 0.042 4.381 4.340 -0.002 0.000 0.202 108 R C 0.984 177.160 176.300 -0.207 0.000 0.933 108 R CA 0.577 56.653 56.100 -0.041 0.000 1.054 108 R CB 0.526 30.888 30.300 0.104 0.000 0.985 108 R HN 0.260 nan 8.270 nan 0.000 0.489 109 G N -0.408 108.296 108.800 -0.159 0.000 2.179 109 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.220 109 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.220 109 G C 0.071 174.823 174.900 -0.248 0.000 0.990 109 G CA -0.531 44.437 45.100 -0.221 0.000 0.646 109 G HN 0.161 nan 8.290 nan 0.000 0.517 110 F N 0.996 120.925 119.950 -0.036 0.000 2.378 110 F HA 0.414 4.940 4.527 -0.002 0.000 0.319 110 F C 1.042 176.829 175.800 -0.023 0.000 1.155 110 F CA -0.375 57.612 58.000 -0.022 0.000 1.157 110 F CB 0.672 39.660 39.000 -0.021 0.000 1.252 110 F HN 0.060 nan 8.300 nan 0.000 0.550 111 N N 0.916 119.753 118.700 0.228 0.000 2.419 111 N HA 0.422 5.161 4.740 -0.002 0.000 0.264 111 N C -1.787 173.814 175.510 0.151 0.000 1.031 111 N CA -0.208 52.925 53.050 0.139 0.000 0.951 111 N CB 0.841 39.404 38.487 0.127 0.000 1.101 111 N HN 0.290 nan 8.380 nan 0.000 0.488 112 V N 1.962 121.939 119.914 0.106 0.000 2.540 112 V HA 0.648 4.767 4.120 -0.002 0.000 0.302 112 V C 0.767 176.978 176.094 0.196 0.000 1.035 112 V CA -0.807 61.559 62.300 0.110 0.000 0.873 112 V CB 1.458 33.289 31.823 0.013 0.000 0.992 112 V HN 0.748 nan 8.190 nan 0.000 0.428 113 G N 3.068 111.955 108.800 0.146 0.000 2.644 113 G HA2 0.910 4.869 3.960 -0.002 0.000 0.307 113 G HA3 0.910 4.869 3.960 -0.002 0.000 0.307 113 G C -1.041 173.513 174.900 -0.577 0.000 1.250 113 G CA -0.757 44.366 45.100 0.038 0.000 0.996 113 G HN 0.911 nan 8.290 nan 0.000 0.489 114 K N -2.130 117.728 120.400 -0.903 0.000 2.607 114 K HA 0.731 5.049 4.320 -0.002 0.000 0.287 114 K C -1.282 174.779 176.600 -0.899 0.000 0.996 114 K CA -0.943 54.569 56.287 -1.291 0.000 0.876 114 K CB 1.524 33.444 32.500 -0.968 0.000 1.496 114 K HN 0.967 nan 8.250 nan 0.000 0.415 115 A N 1.087 123.377 122.820 -0.885 0.000 2.355 115 A HA 0.737 5.056 4.320 -0.002 0.000 0.324 115 A C -2.726 174.525 177.584 -0.555 0.000 1.117 115 A CA -1.988 49.501 52.037 -0.913 0.000 0.785 115 A CB 0.923 19.134 19.000 -1.314 0.000 1.254 115 A HN 0.519 nan 8.150 nan 0.000 0.453 116 P HA 0.219 nan 4.420 nan 0.000 0.269 116 P C -0.787 176.527 177.300 0.022 0.000 1.209 116 P CA 0.149 63.185 63.100 -0.106 0.000 0.776 116 P CB 0.223 31.875 31.700 -0.081 0.000 0.876 117 F N 1.794 121.722 119.950 -0.038 0.000 2.385 117 F HA 0.514 5.040 4.527 -0.002 0.000 0.336 117 F C 1.302 177.078 175.800 -0.040 0.000 1.100 117 F CA 0.861 58.827 58.000 -0.056 0.000 1.116 117 F CB 0.609 39.556 39.000 -0.088 0.000 1.166 117 F HN 0.630 nan 8.300 nan 0.000 0.511 118 G N 3.167 111.354 108.800 -1.023 0.000 2.175 118 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.244 118 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.244 118 G C -0.744 173.693 174.900 -0.771 0.000 0.982 118 G CA 0.098 44.619 45.100 -0.966 0.000 0.641 118 G HN 0.710 nan 8.290 nan 0.000 0.527 119 Y N -0.914 119.160 120.300 -0.377 0.000 2.570 119 Y HA 0.700 5.249 4.550 -0.002 0.000 0.345 119 Y C 0.404 176.164 175.900 -0.234 0.000 1.014 119 Y CA -1.618 56.322 58.100 -0.267 0.000 1.063 119 Y CB 0.997 39.401 38.460 -0.093 0.000 1.272 119 Y HN 0.117 nan 8.280 nan 0.000 0.477 120 Y N 1.146 121.562 120.300 0.193 0.000 2.309 120 Y HA 0.443 4.991 4.550 -0.002 0.000 0.327 120 Y C -0.263 175.779 175.900 0.237 0.000 1.172 120 Y CA -0.109 58.102 58.100 0.185 0.000 1.280 120 Y CB 0.910 39.457 38.460 0.145 0.000 1.234 120 Y HN 0.333 nan 8.280 nan 0.000 0.512 121 K N 1.589 122.267 120.400 0.463 0.000 2.513 121 K HA 0.640 4.958 4.320 -0.002 0.000 0.251 121 K C -1.115 175.802 176.600 0.528 0.000 0.939 121 K CA -0.598 55.962 56.287 0.455 0.000 0.793 121 K CB 1.945 34.709 32.500 0.439 0.000 1.241 121 K HN 0.656 nan 8.250 nan 0.000 0.431 122 A N 2.770 125.829 122.820 0.399 0.000 2.371 122 A HA 0.741 5.060 4.320 -0.002 0.000 0.257 122 A C -0.706 177.160 177.584 0.470 0.000 1.089 122 A CA -0.047 52.175 52.037 0.307 0.000 0.794 122 A CB -0.269 18.837 19.000 0.175 0.000 1.029 122 A HN 0.688 nan 8.150 nan 0.000 0.488 123 F N -0.705 119.385 119.950 0.234 0.000 2.678 123 F HA 0.747 5.273 4.527 -0.002 0.000 0.308 123 F C -1.041 174.855 175.800 0.159 0.000 1.118 123 F CA -1.073 57.077 58.000 0.250 0.000 0.959 123 F CB 1.353 40.573 39.000 0.367 0.000 1.305 123 F HN 0.473 nan 8.300 nan 0.000 0.443 124 K N 3.454 124.023 120.400 0.282 0.000 2.375 124 K HA 0.822 5.141 4.320 -0.002 0.000 0.249 124 K C -1.684 175.105 176.600 0.315 0.000 0.942 124 K CA -0.919 55.474 56.287 0.177 0.000 0.806 124 K CB 3.131 35.752 32.500 0.202 0.000 1.227 124 K HN 0.849 nan 8.250 nan 0.000 0.430 125 I N -0.053 120.614 120.570 0.161 0.000 2.918 125 I HA 0.308 4.477 4.170 -0.002 0.000 0.301 125 I C -1.683 174.263 176.117 -0.286 0.000 1.312 125 I CA -0.364 60.919 61.300 -0.028 0.000 1.007 125 I CB 2.444 40.522 38.000 0.130 0.000 1.281 125 I HN 0.604 nan 8.210 nan 0.000 0.440 126 S N 5.800 121.151 115.700 -0.582 0.000 2.746 126 S HA 0.330 4.799 4.470 -0.002 0.000 0.273 126 S C -0.929 173.474 174.600 -0.329 0.000 1.172 126 S CA -0.532 57.367 58.200 -0.502 0.000 1.116 126 S CB 0.628 63.352 63.200 -0.793 0.000 1.057 126 S HN 0.735 nan 8.310 nan 0.000 0.483 127 C N 6.745 125.924 119.300 -0.201 0.000 2.499 127 C HA 0.497 4.955 4.460 -0.002 0.000 0.386 127 C C 0.694 175.562 174.990 -0.203 0.000 1.293 127 C CA -0.375 58.549 59.018 -0.157 0.000 1.884 127 C CB -1.157 26.523 27.740 -0.099 0.000 2.509 127 C HN 0.968 nan 8.230 nan 0.000 0.566 128 K N 3.773 124.015 120.400 -0.264 0.000 2.188 128 K HA 0.248 4.567 4.320 -0.002 0.000 0.246 128 K C 1.331 177.676 176.600 -0.426 0.000 1.026 128 K CA 0.560 56.590 56.287 -0.430 0.000 0.871 128 K CB 0.291 32.413 32.500 -0.630 0.000 1.042 128 K HN 0.900 nan 8.250 nan 0.000 0.509 129 G N 0.211 108.676 108.800 -0.558 0.000 2.744 129 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.211 129 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.211 129 G C 0.016 174.815 174.900 -0.168 0.000 1.146 129 G CA -0.039 44.893 45.100 -0.280 0.000 0.787 129 G HN 0.528 nan 8.290 nan 0.000 0.534 130 H N 1.111 120.179 119.070 -0.004 0.000 3.073 130 H HA 0.016 4.570 4.556 -0.002 0.000 0.340 130 H C -1.394 173.948 175.328 0.025 0.000 1.054 130 H CA -1.206 54.852 56.048 0.016 0.000 1.372 130 H CB -0.020 29.762 29.762 0.032 0.000 1.314 130 H HN 0.024 nan 8.280 nan 0.000 0.603 131 P HA -0.133 nan 4.420 nan 0.000 0.217 131 P C 1.166 178.515 177.300 0.082 0.000 1.148 131 P CA 1.331 64.482 63.100 0.086 0.000 0.834 131 P CB 0.235 31.976 31.700 0.068 0.000 0.783 132 L N -2.523 118.768 121.223 0.113 0.000 2.628 132 L HA 0.282 4.621 4.340 -0.002 0.000 0.229 132 L C 1.726 178.667 176.870 0.118 0.000 1.137 132 L CA 0.013 54.910 54.840 0.096 0.000 0.909 132 L CB -0.417 41.693 42.059 0.085 0.000 1.137 132 L HN -0.110 nan 8.230 nan 0.000 0.470 133 A N -0.112 122.789 122.820 0.134 0.000 2.251 133 A HA 0.062 4.381 4.320 -0.002 0.000 0.209 133 A C 0.768 178.396 177.584 0.074 0.000 1.187 133 A CA 0.399 52.515 52.037 0.133 0.000 0.823 133 A CB -0.018 19.015 19.000 0.055 0.000 0.846 133 A HN 0.385 nan 8.150 nan 0.000 0.486 134 E N 0.410 120.642 120.200 0.053 0.000 2.738 134 E HA 0.446 4.795 4.350 -0.002 0.000 0.347 134 E C -1.773 174.847 176.600 0.034 0.000 1.077 134 E CA -0.168 56.253 56.400 0.035 0.000 0.755 134 E CB 0.450 30.156 29.700 0.010 0.000 1.576 134 E HN 0.383 nan 8.360 nan 0.000 0.379 135 L N 1.547 122.794 121.223 0.040 0.000 2.341 135 L HA 0.645 4.983 4.340 -0.002 0.000 0.267 135 L C -0.048 176.846 176.870 0.040 0.000 1.009 135 L CA -1.043 53.818 54.840 0.035 0.000 0.819 135 L CB 2.079 44.157 42.059 0.031 0.000 1.323 135 L HN 0.353 nan 8.230 nan 0.000 0.425 136 S N 1.201 116.923 115.700 0.037 0.000 2.536 136 S HA 0.791 5.259 4.470 -0.002 0.000 0.298 136 S C -0.772 173.850 174.600 0.037 0.000 1.083 136 S CA -1.018 57.208 58.200 0.044 0.000 0.995 136 S CB 2.436 65.663 63.200 0.046 0.000 1.058 136 S HN 0.588 nan 8.310 nan 0.000 0.488 137 R N 0.869 121.393 120.500 0.040 0.000 2.725 137 R HA 0.573 4.911 4.340 -0.002 0.000 0.277 137 R C -1.287 175.034 176.300 0.034 0.000 0.987 137 R CA -0.639 55.480 56.100 0.032 0.000 0.901 137 R CB 2.120 32.435 30.300 0.025 0.000 1.207 137 R HN 0.750 nan 8.270 nan 0.000 0.463 138 T N 3.011 117.581 114.554 0.027 0.000 2.791 138 T HA 0.494 4.843 4.350 -0.002 0.000 0.288 138 T C -0.299 174.413 174.700 0.019 0.000 0.999 138 T CA -0.443 61.673 62.100 0.026 0.000 0.952 138 T CB 0.519 69.401 68.868 0.023 0.000 0.938 138 T HN 0.226 nan 8.240 nan 0.000 0.444 139 I N 4.614 125.195 120.570 0.018 0.000 2.389 139 I HA 0.541 4.710 4.170 -0.002 0.000 0.288 139 I C -0.087 176.036 176.117 0.009 0.000 0.999 139 I CA -0.855 60.452 61.300 0.012 0.000 1.129 139 I CB 1.604 39.610 38.000 0.010 0.000 1.288 139 I HN 0.410 nan 8.210 nan 0.000 0.444 140 V N 4.547 124.465 119.914 0.007 0.000 2.962 140 V HA 0.804 4.923 4.120 -0.002 0.000 0.313 140 V C -2.725 173.370 176.094 0.002 0.000 1.099 140 V CA -2.089 60.214 62.300 0.004 0.000 0.971 140 V CB 1.969 33.795 31.823 0.005 0.000 1.028 140 V HN 0.536 nan 8.190 nan 0.000 0.430 141 P HA 0.286 nan 4.420 nan 0.000 0.275 141 P C -0.025 177.275 177.300 -0.001 0.000 1.228 141 P CA -0.137 62.962 63.100 -0.002 0.000 0.786 141 P CB 0.817 32.514 31.700 -0.004 0.000 0.927 142 E N 1.128 121.328 120.200 -0.000 0.000 2.565 142 E HA -0.066 4.283 4.350 -0.002 0.000 0.212 142 E C -0.109 176.491 176.600 -0.000 0.000 1.341 142 E CA 0.313 56.713 56.400 0.000 0.000 1.236 142 E CB -0.526 29.174 29.700 0.000 0.000 1.246 142 E HN 0.423 nan 8.360 nan 0.000 0.446 143 E N 0.000 120.200 120.200 -0.001 0.000 2.725 143 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 143 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 143 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440