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 3fih_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.323 176.300 0.038 0.000 0.893 2 R CA 0.000 56.119 56.100 0.032 0.000 0.921 2 R CB 0.000 30.304 30.300 0.007 0.000 0.687 3 S N 2.264 117.969 115.700 0.008 0.000 2.565 3 S HA 0.292 4.762 4.470 -0.000 0.000 0.274 3 S C 1.180 175.693 174.600 -0.146 0.000 1.309 3 S CA -0.339 57.824 58.200 -0.061 0.000 1.043 3 S CB 0.940 64.095 63.200 -0.076 0.000 0.939 3 S HN 0.223 nan 8.310 nan 0.000 0.504 4 L N 1.856 122.913 121.223 -0.276 0.000 2.633 4 L HA 0.004 4.344 4.340 -0.000 0.000 0.235 4 L C 0.773 176.985 176.870 -1.097 0.000 1.163 4 L CA 0.499 54.868 54.840 -0.785 0.000 0.859 4 L CB -1.049 40.776 42.059 -0.389 0.000 0.973 4 L HN 0.731 nan 8.230 nan 0.000 0.451 5 K N -0.413 119.650 120.400 -0.561 0.000 1.009 5 K HA -0.189 4.131 4.320 -0.000 0.000 0.792 5 K C -0.196 176.249 176.600 -0.259 0.000 2.000 5 K CA 0.394 56.466 56.287 -0.359 0.000 1.316 5 K CB -0.613 31.699 32.500 -0.314 0.000 2.454 5 K HN 0.092 nan 8.250 nan 0.000 0.347 6 K N 1.846 122.155 120.400 -0.152 0.000 2.366 6 K HA 0.131 4.450 4.320 -0.000 0.000 0.279 6 K C 0.702 177.248 176.600 -0.090 0.000 1.098 6 K CA 0.936 57.166 56.287 -0.095 0.000 1.087 6 K CB -0.264 32.206 32.500 -0.050 0.000 0.901 6 K HN 0.713 nan 8.250 nan 0.000 0.463 7 G N 4.120 112.870 108.800 -0.083 0.000 2.939 7 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.278 7 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.278 7 G C -2.737 172.103 174.900 -0.100 0.000 1.487 7 G CA -1.048 44.014 45.100 -0.064 0.000 0.935 7 G HN 0.391 nan 8.290 nan 0.000 0.553 8 P HA 0.755 nan 4.420 nan 0.000 0.289 8 P C -0.184 177.172 177.300 0.093 0.000 1.300 8 P CA -0.812 62.259 63.100 -0.048 0.000 0.828 8 P CB 0.591 32.310 31.700 0.032 0.000 1.235 9 F N -0.504 119.475 119.950 0.048 0.000 2.590 9 F HA 0.425 4.952 4.527 -0.000 0.000 0.379 9 F C 1.510 177.355 175.800 0.075 0.000 1.154 9 F CA -0.276 57.755 58.000 0.051 0.000 1.136 9 F CB -0.536 38.498 39.000 0.056 0.000 1.601 9 F HN 0.096 nan 8.300 nan 0.000 0.504 10 I N -0.524 120.199 120.570 0.256 0.000 4.338 10 I HA 0.242 4.412 4.170 -0.000 0.000 0.315 10 I C -0.548 175.707 176.117 0.231 0.000 1.262 10 I CA 0.316 61.752 61.300 0.225 0.000 1.298 10 I CB -0.004 38.065 38.000 0.116 0.000 1.257 10 I HN 0.492 nan 8.210 nan 0.000 0.444 11 D N 2.338 122.800 120.400 0.103 0.000 2.760 11 D HA -0.218 4.422 4.640 -0.000 0.000 0.244 11 D C 0.170 176.361 176.300 -0.182 0.000 1.123 11 D CA 0.620 54.636 54.000 0.027 0.000 0.719 11 D CB -1.628 39.312 40.800 0.234 0.000 1.045 11 D HN 0.352 nan 8.370 nan 0.000 0.426 12 L N 0.756 121.791 121.223 -0.314 0.000 2.615 12 L HA -0.047 4.293 4.340 -0.000 0.000 0.271 12 L C 1.200 177.640 176.870 -0.716 0.000 1.183 12 L CA 0.756 55.395 54.840 -0.336 0.000 0.933 12 L CB 0.197 42.141 42.059 -0.191 0.000 1.199 12 L HN 0.219 nan 8.230 nan 0.000 0.487 13 H N 4.503 123.607 119.070 0.057 0.000 3.580 13 H HA 0.181 4.737 4.556 -0.000 0.000 0.245 13 H C 0.340 175.704 175.328 0.059 0.000 1.015 13 H CA 0.525 56.602 56.048 0.048 0.000 1.113 13 H CB 0.519 30.309 29.762 0.048 0.000 1.469 13 H HN 0.618 nan 8.280 nan 0.000 0.554 14 L N -1.738 119.557 121.223 0.119 0.000 3.914 14 L HA 0.325 4.665 4.340 -0.000 0.000 0.382 14 L C -0.995 175.928 176.870 0.089 0.000 1.274 14 L CA -0.221 54.688 54.840 0.114 0.000 1.211 14 L CB -0.120 42.027 42.059 0.147 0.000 1.447 14 L HN -0.080 nan 8.230 nan 0.000 0.610 15 L N 2.546 123.811 121.223 0.070 0.000 2.436 15 L HA 0.234 4.574 4.340 -0.000 0.000 0.244 15 L C 1.041 177.934 176.870 0.038 0.000 1.396 15 L CA 0.374 55.252 54.840 0.064 0.000 1.217 15 L CB -0.729 41.368 42.059 0.064 0.000 1.420 15 L HN 0.578 nan 8.230 nan 0.000 0.434 16 K N -1.395 119.029 120.400 0.040 0.000 2.611 16 K HA 0.151 4.471 4.320 -0.000 0.000 0.209 16 K C 1.210 177.829 176.600 0.032 0.000 1.658 16 K CA -0.508 55.795 56.287 0.027 0.000 1.080 16 K CB 0.259 32.774 32.500 0.025 0.000 1.430 16 K HN 0.073 nan 8.250 nan 0.000 0.596 17 K N 1.301 121.728 120.400 0.045 0.000 2.242 17 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 17 K C 1.821 178.445 176.600 0.041 0.000 1.050 17 K CA 0.672 56.985 56.287 0.044 0.000 0.981 17 K CB 0.426 32.958 32.500 0.053 0.000 0.795 17 K HN -0.100 nan 8.250 nan 0.000 0.477 18 V N 2.006 121.951 119.914 0.053 0.000 2.332 18 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 18 V C 1.547 177.663 176.094 0.036 0.000 1.055 18 V CA 1.896 64.230 62.300 0.055 0.000 1.038 18 V CB -0.475 31.400 31.823 0.085 0.000 0.651 18 V HN 0.259 nan 8.190 nan 0.000 0.450 19 E N -0.007 120.208 120.200 0.026 0.000 2.338 19 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 19 E C 2.082 178.689 176.600 0.011 0.000 1.007 19 E CA 0.678 57.085 56.400 0.012 0.000 0.849 19 E CB -0.197 29.506 29.700 0.005 0.000 0.774 19 E HN 0.612 nan 8.360 nan 0.000 0.506 20 K N -0.074 120.336 120.400 0.016 0.000 2.128 20 K HA 0.183 4.503 4.320 -0.000 0.000 0.202 20 K C 1.595 178.204 176.600 0.015 0.000 1.050 20 K CA 0.947 57.242 56.287 0.014 0.000 0.966 20 K CB 0.228 32.737 32.500 0.016 0.000 0.759 20 K HN 0.032 nan 8.250 nan 0.000 0.454 21 A N 1.398 124.229 122.820 0.019 0.000 2.370 21 A HA 0.088 4.408 4.320 -0.000 0.000 0.238 21 A C 1.187 178.781 177.584 0.017 0.000 1.289 21 A CA 0.051 52.099 52.037 0.018 0.000 0.885 21 A CB -0.256 18.757 19.000 0.021 0.000 0.961 21 A HN 0.160 nan 8.150 nan 0.000 0.499 22 V N -4.422 115.501 119.914 0.015 0.000 3.166 22 V HA 0.371 4.491 4.120 -0.000 0.000 0.332 22 V C 0.125 176.225 176.094 0.010 0.000 1.434 22 V CA -0.096 62.212 62.300 0.013 0.000 1.121 22 V CB -0.013 31.819 31.823 0.014 0.000 1.062 22 V HN 0.208 nan 8.190 nan 0.000 0.489 23 E N 1.531 121.737 120.200 0.010 0.000 2.603 23 E HA 0.304 4.654 4.350 -0.000 0.000 0.211 23 E C 1.129 177.734 176.600 0.009 0.000 0.995 23 E CA 0.943 57.347 56.400 0.008 0.000 0.990 23 E CB 1.102 30.805 29.700 0.006 0.000 1.036 23 E HN 0.872 nan 8.360 nan 0.000 0.475 24 S N -1.822 113.885 115.700 0.012 0.000 2.551 24 S HA 0.333 4.803 4.470 -0.000 0.000 0.236 24 S C 0.834 175.444 174.600 0.017 0.000 0.915 24 S CA -0.010 58.197 58.200 0.013 0.000 1.525 24 S CB 0.162 63.369 63.200 0.012 0.000 1.256 24 S HN 0.321 nan 8.310 nan 0.000 0.641 25 G N 1.344 110.154 108.800 0.017 0.000 2.860 25 G HA2 0.019 3.979 3.960 -0.000 0.000 0.553 25 G HA3 0.019 3.979 3.960 -0.000 0.000 0.553 25 G C -1.160 173.753 174.900 0.022 0.000 1.439 25 G CA 0.048 45.160 45.100 0.020 0.000 0.879 25 G HN 0.610 nan 8.290 nan 0.000 0.545 26 D N -0.214 120.200 120.400 0.023 0.000 2.477 26 D HA 0.652 5.292 4.640 -0.000 0.000 0.234 26 D C 0.699 177.028 176.300 0.048 0.000 1.048 26 D CA -0.076 53.940 54.000 0.025 0.000 0.959 26 D CB 1.333 42.139 40.800 0.010 0.000 1.408 26 D HN 0.842 nan 8.370 nan 0.000 0.496 27 K N 0.741 121.174 120.400 0.055 0.000 2.200 27 K HA 0.023 4.343 4.320 -0.000 0.000 0.138 27 K C -1.081 175.553 176.600 0.056 0.000 1.827 27 K CA -0.198 56.133 56.287 0.074 0.000 1.007 27 K CB -0.608 31.929 32.500 0.061 0.000 1.824 27 K HN 0.505 nan 8.250 nan 0.000 0.423 28 K N 0.902 121.327 120.400 0.042 0.000 2.527 28 K HA 0.568 4.888 4.320 -0.000 0.000 0.260 28 K C -3.188 173.422 176.600 0.017 0.000 0.937 28 K CA -1.687 54.614 56.287 0.024 0.000 0.826 28 K CB 2.852 35.361 32.500 0.015 0.000 1.359 28 K HN -0.265 nan 8.250 nan 0.000 0.434 29 P HA 0.266 nan 4.420 nan 0.000 0.298 29 P C -0.478 176.807 177.300 -0.025 0.000 1.365 29 P CA -0.529 62.571 63.100 -0.000 0.000 0.835 29 P CB 0.704 32.402 31.700 -0.004 0.000 0.948 30 L N 3.688 124.900 121.223 -0.017 0.000 2.565 30 L HA 0.155 4.495 4.340 -0.000 0.000 0.275 30 L C 1.451 178.272 176.870 -0.082 0.000 1.137 30 L CA -0.068 54.754 54.840 -0.030 0.000 0.915 30 L CB -0.189 41.873 42.059 0.004 0.000 1.232 30 L HN 0.276 nan 8.230 nan 0.000 0.473 31 R N 3.270 123.651 120.500 -0.199 0.000 2.637 31 R HA 0.006 4.346 4.340 -0.000 0.000 0.331 31 R C -0.349 175.665 176.300 -0.475 0.000 1.166 31 R CA 0.094 55.876 56.100 -0.530 0.000 0.993 31 R CB -0.251 29.654 30.300 -0.659 0.000 1.012 31 R HN 0.656 nan 8.270 nan 0.000 0.461 32 T N 0.095 114.507 114.554 -0.237 0.000 2.815 32 T HA 0.227 4.577 4.350 -0.000 0.000 0.289 32 T C 1.133 175.915 174.700 0.137 0.000 1.000 32 T CA -0.983 61.142 62.100 0.043 0.000 0.958 32 T CB 0.856 69.788 68.868 0.107 0.000 0.944 32 T HN 0.539 nan 8.240 nan 0.000 0.442 33 W N 2.024 123.449 121.300 0.208 0.000 2.418 33 W HA -0.014 4.646 4.660 -0.000 0.000 0.292 33 W C 0.741 177.351 176.519 0.150 0.000 1.213 33 W CA -0.305 57.162 57.345 0.204 0.000 1.283 33 W CB -0.289 29.266 29.460 0.159 0.000 1.119 33 W HN 0.519 nan 8.180 nan 0.000 0.542 34 S N 0.753 116.654 115.700 0.336 0.000 2.560 34 S HA 0.142 4.612 4.470 -0.000 0.000 0.284 34 S C 0.693 175.370 174.600 0.127 0.000 1.327 34 S CA 0.169 58.489 58.200 0.200 0.000 1.055 34 S CB 0.798 64.112 63.200 0.189 0.000 0.868 34 S HN 0.176 nan 8.310 nan 0.000 0.506 35 R N 1.395 121.928 120.500 0.055 0.000 2.582 35 R HA 0.197 4.537 4.340 -0.000 0.000 0.453 35 R C -0.452 175.830 176.300 -0.030 0.000 0.969 35 R CA -0.246 55.865 56.100 0.019 0.000 1.113 35 R CB 0.415 30.717 30.300 0.004 0.000 1.507 35 R HN 0.742 nan 8.270 nan 0.000 0.587 36 R N -1.194 119.283 120.500 -0.037 0.000 2.739 36 R HA 0.528 4.868 4.340 -0.000 0.000 0.266 36 R C -1.387 174.945 176.300 0.053 0.000 1.044 36 R CA -0.826 55.215 56.100 -0.099 0.000 0.885 36 R CB 1.590 31.697 30.300 -0.322 0.000 1.260 36 R HN -0.000 nan 8.270 nan 0.000 0.477 37 S N 0.377 116.183 115.700 0.176 0.000 2.747 37 S HA -0.048 4.422 4.470 -0.000 0.000 0.480 37 S C -1.004 173.592 174.600 -0.007 0.000 0.727 37 S CA -0.254 58.070 58.200 0.207 0.000 1.504 37 S CB 0.035 63.353 63.200 0.197 0.000 1.105 37 S HN 0.760 nan 8.310 nan 0.000 0.344 38 T N 5.879 120.360 114.554 -0.122 0.000 2.817 38 T HA 0.308 4.658 4.350 -0.000 0.000 0.295 38 T C 0.714 175.008 174.700 -0.676 0.000 0.958 38 T CA 0.158 62.078 62.100 -0.301 0.000 1.157 38 T CB -0.234 68.466 68.868 -0.281 0.000 0.898 38 T HN 0.487 nan 8.240 nan 0.000 0.536 39 I N 4.279 124.639 120.570 -0.351 0.000 2.416 39 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 39 I C 0.041 175.944 176.117 -0.356 0.000 1.051 39 I CA -0.351 60.754 61.300 -0.325 0.000 1.375 39 I CB 0.299 38.267 38.000 -0.054 0.000 1.407 39 I HN 0.525 nan 8.210 nan 0.000 0.516 40 F N 7.254 127.247 119.950 0.071 0.000 2.379 40 F HA 0.306 4.833 4.527 -0.000 0.000 0.332 40 F C -1.190 174.634 175.800 0.040 0.000 1.096 40 F CA -1.898 56.136 58.000 0.057 0.000 1.105 40 F CB 0.340 39.364 39.000 0.039 0.000 1.189 40 F HN 0.384 nan 8.300 nan 0.000 0.515 41 P HA -0.062 nan 4.420 nan 0.000 0.242 41 P C -0.063 177.295 177.300 0.095 0.000 1.197 41 P CA 0.928 64.100 63.100 0.120 0.000 0.765 41 P CB 0.090 31.854 31.700 0.106 0.000 0.936 42 N N -1.172 117.604 118.700 0.127 0.000 2.184 42 N HA 0.104 4.844 4.740 -0.000 0.000 0.206 42 N C 0.250 175.806 175.510 0.077 0.000 1.151 42 N CA 0.051 53.150 53.050 0.082 0.000 0.878 42 N CB 0.308 38.829 38.487 0.058 0.000 1.014 42 N HN 0.074 nan 8.380 nan 0.000 0.512 43 M N 2.422 122.091 119.600 0.115 0.000 1.998 43 M HA 0.474 4.954 4.480 -0.000 0.000 0.289 43 M C -0.666 175.641 176.300 0.011 0.000 0.886 43 M CA -0.340 55.018 55.300 0.096 0.000 0.853 43 M CB 0.638 33.368 32.600 0.216 0.000 1.462 43 M HN 0.088 nan 8.290 nan 0.000 0.375 44 I N -2.660 117.882 120.570 -0.046 0.000 3.004 44 I HA 0.920 5.090 4.170 -0.000 0.000 0.305 44 I C 0.573 176.592 176.117 -0.164 0.000 1.312 44 I CA -0.834 60.385 61.300 -0.135 0.000 0.992 44 I CB 2.273 40.221 38.000 -0.087 0.000 1.282 44 I HN 0.655 nan 8.210 nan 0.000 0.449 45 G N 2.562 111.162 108.800 -0.335 0.000 2.171 45 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.238 45 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.238 45 G C -0.564 174.169 174.900 -0.279 0.000 1.039 45 G CA 0.368 45.322 45.100 -0.243 0.000 0.759 45 G HN 0.610 nan 8.290 nan 0.000 0.501 46 L N -1.047 119.888 121.223 -0.480 0.000 2.260 46 L HA 0.829 5.169 4.340 -0.000 0.000 0.265 46 L C 0.219 176.944 176.870 -0.243 0.000 1.015 46 L CA -1.044 53.661 54.840 -0.225 0.000 0.826 46 L CB 2.115 44.079 42.059 -0.159 0.000 1.373 46 L HN 0.050 nan 8.230 nan 0.000 0.450 47 T N 1.993 116.516 114.554 -0.051 0.000 2.991 47 T HA 0.464 4.814 4.350 -0.000 0.000 0.347 47 T C -0.344 174.356 174.700 0.001 0.000 1.122 47 T CA -0.283 61.827 62.100 0.016 0.000 1.062 47 T CB 0.166 69.092 68.868 0.096 0.000 1.043 47 T HN 0.397 nan 8.240 nan 0.000 0.491 48 I N 0.213 120.775 120.570 -0.015 0.000 2.297 48 I HA 0.753 4.923 4.170 -0.000 0.000 0.291 48 I C 0.572 176.707 176.117 0.030 0.000 1.033 48 I CA -1.040 60.265 61.300 0.007 0.000 1.253 48 I CB 0.844 38.848 38.000 0.007 0.000 1.396 48 I HN 0.480 nan 8.210 nan 0.000 0.476 49 A N 7.364 130.203 122.820 0.033 0.000 2.990 49 A HA 0.517 4.837 4.320 -0.000 0.000 0.282 49 A C 0.455 178.110 177.584 0.120 0.000 1.688 49 A CA -0.544 51.527 52.037 0.058 0.000 1.391 49 A CB -0.972 18.042 19.000 0.023 0.000 1.112 49 A HN 0.730 nan 8.150 nan 0.000 0.588 50 V N 0.196 120.160 119.914 0.083 0.000 2.775 50 V HA 0.181 4.300 4.120 -0.000 0.000 0.299 50 V C 0.618 176.685 176.094 -0.044 0.000 1.062 50 V CA -0.675 61.667 62.300 0.070 0.000 1.063 50 V CB 0.186 32.047 31.823 0.064 0.000 0.994 50 V HN 0.750 nan 8.190 nan 0.000 0.483 51 H N 3.127 122.000 119.070 -0.329 0.000 2.615 51 H HA 0.258 4.814 4.556 -0.000 0.000 0.363 51 H C 0.521 175.656 175.328 -0.321 0.000 1.148 51 H CA 0.136 55.769 56.048 -0.691 0.000 1.401 51 H CB 1.098 30.441 29.762 -0.699 0.000 1.461 51 H HN 0.967 nan 8.280 nan 0.000 0.588 52 N N 1.151 119.690 118.700 -0.268 0.000 2.160 52 N HA 0.180 4.920 4.740 -0.000 0.000 0.226 52 N C 0.723 175.969 175.510 -0.439 0.000 1.256 52 N CA 0.236 53.127 53.050 -0.265 0.000 0.890 52 N CB 1.620 40.021 38.487 -0.143 0.000 1.116 52 N HN 0.771 nan 8.380 nan 0.000 0.517 53 G N 1.332 109.499 108.800 -1.056 0.000 2.184 53 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.206 53 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.206 53 G C 0.726 175.216 174.900 -0.683 0.000 0.995 53 G CA 0.186 44.693 45.100 -0.990 0.000 0.651 53 G HN 0.595 nan 8.290 nan 0.000 0.511 54 R N -1.192 119.056 120.500 -0.420 0.000 2.540 54 R HA 0.433 4.773 4.340 -0.000 0.000 0.273 54 R C 0.269 176.630 176.300 0.103 0.000 0.937 54 R CA -0.077 56.012 56.100 -0.019 0.000 1.127 54 R CB 0.421 30.707 30.300 -0.024 0.000 1.745 54 R HN 0.366 nan 8.270 nan 0.000 0.485 55 Q N 0.563 120.405 119.800 0.070 0.000 2.340 55 Q HA 0.411 4.751 4.340 -0.000 0.000 0.276 55 Q C -1.609 174.392 176.000 0.002 0.000 1.048 55 Q CA -0.833 55.013 55.803 0.072 0.000 0.832 55 Q CB 2.596 31.353 28.738 0.031 0.000 1.373 55 Q HN 0.162 nan 8.270 nan 0.000 0.409 56 H N 0.757 119.819 119.070 -0.014 0.000 2.481 56 H HA 0.439 4.995 4.556 -0.000 0.000 0.333 56 H C -1.047 174.257 175.328 -0.040 0.000 1.066 56 H CA -0.445 55.559 56.048 -0.074 0.000 1.209 56 H CB 1.640 31.267 29.762 -0.226 0.000 1.445 56 H HN 0.248 nan 8.280 nan 0.000 0.488 57 V N 6.540 126.489 119.914 0.059 0.000 2.357 57 V HA 0.174 4.294 4.120 -0.000 0.000 0.284 57 V C -2.055 174.068 176.094 0.049 0.000 1.018 57 V CA -1.865 60.462 62.300 0.045 0.000 0.841 57 V CB 1.530 33.370 31.823 0.029 0.000 0.991 57 V HN 0.640 nan 8.190 nan 0.000 0.437 58 P HA 0.107 nan 4.420 nan 0.000 0.263 58 P C -0.749 176.586 177.300 0.059 0.000 1.195 58 P CA 0.306 63.436 63.100 0.050 0.000 0.762 58 P CB 0.963 32.692 31.700 0.048 0.000 0.799 59 V N 5.528 125.476 119.914 0.055 0.000 2.577 59 V HA 0.308 4.428 4.120 -0.000 0.000 0.303 59 V C -0.312 175.806 176.094 0.040 0.000 1.042 59 V CA -0.706 61.624 62.300 0.050 0.000 0.872 59 V CB 1.649 33.493 31.823 0.035 0.000 0.998 59 V HN 0.419 nan 8.190 nan 0.000 0.423 60 F N 5.286 125.198 119.950 -0.063 0.000 2.411 60 F HA 0.605 5.131 4.527 -0.000 0.000 0.350 60 F C 0.272 176.003 175.800 -0.115 0.000 1.114 60 F CA -0.218 57.740 58.000 -0.069 0.000 1.135 60 F CB 1.220 40.187 39.000 -0.055 0.000 1.120 60 F HN 0.314 nan 8.300 nan 0.000 0.495 61 V N 5.164 124.626 119.914 -0.752 0.000 2.811 61 V HA 0.163 4.283 4.120 -0.000 0.000 0.302 61 V C 0.327 176.096 176.094 -0.541 0.000 1.063 61 V CA 0.008 61.968 62.300 -0.568 0.000 1.088 61 V CB 1.157 32.712 31.823 -0.446 0.000 0.982 61 V HN 0.877 nan 8.190 nan 0.000 0.485 62 T N 3.038 117.401 114.554 -0.319 0.000 2.940 62 T HA 0.318 4.668 4.350 -0.000 0.000 0.288 62 T C -0.402 174.210 174.700 -0.148 0.000 1.033 62 T CA -0.609 61.396 62.100 -0.160 0.000 1.033 62 T CB 1.131 69.903 68.868 -0.160 0.000 1.079 62 T HN 0.697 nan 8.240 nan 0.000 0.496 63 D N 1.285 121.649 120.400 -0.060 0.000 2.361 63 D HA 0.122 4.762 4.640 -0.000 0.000 0.239 63 D C 0.295 176.573 176.300 -0.037 0.000 1.200 63 D CA 0.170 54.151 54.000 -0.033 0.000 0.915 63 D CB 0.391 41.194 40.800 0.006 0.000 1.170 63 D HN 0.601 nan 8.370 nan 0.000 0.444 64 E N 0.152 120.351 120.200 -0.002 0.000 2.811 64 E HA -0.193 4.157 4.350 -0.000 0.000 0.150 64 E C -1.248 175.372 176.600 0.033 0.000 1.823 64 E CA 0.464 56.880 56.400 0.027 0.000 0.661 64 E CB -0.663 29.058 29.700 0.035 0.000 1.086 64 E HN 0.281 nan 8.360 nan 0.000 0.354 65 M N 3.507 123.148 119.600 0.068 0.000 2.027 65 M HA 0.184 4.664 4.480 -0.000 0.000 0.329 65 M C 1.104 177.575 176.300 0.286 0.000 0.971 65 M CA -0.498 54.889 55.300 0.146 0.000 0.933 65 M CB 1.159 33.794 32.600 0.058 0.000 1.392 65 M HN 0.294 nan 8.290 nan 0.000 0.394 66 V N -0.076 120.049 119.914 0.352 0.000 3.623 66 V HA 0.513 4.633 4.120 -0.000 0.000 0.271 66 V C 0.629 176.742 176.094 0.031 0.000 1.248 66 V CA 0.685 63.078 62.300 0.155 0.000 1.156 66 V CB -0.272 31.619 31.823 0.112 0.000 0.870 66 V HN 0.961 nan 8.190 nan 0.000 0.453 67 G N 0.090 108.859 108.800 -0.051 0.000 1.873 67 G HA2 0.381 4.341 3.960 -0.000 0.000 0.199 67 G HA3 0.381 4.341 3.960 -0.000 0.000 0.199 67 G C -0.987 173.652 174.900 -0.436 0.000 1.821 67 G CA -0.526 44.470 45.100 -0.174 0.000 0.955 67 G HN 0.530 nan 8.290 nan 0.000 0.616 68 H N 0.487 119.562 119.070 0.008 0.000 2.967 68 H HA 0.484 5.040 4.556 -0.000 0.000 0.318 68 H C -0.821 174.506 175.328 -0.001 0.000 1.375 68 H CA -0.846 55.216 56.048 0.024 0.000 1.132 68 H CB 2.070 31.935 29.762 0.172 0.000 1.848 68 H HN 0.301 nan 8.280 nan 0.000 0.524 69 K N 1.045 121.502 120.400 0.095 0.000 2.238 69 K HA 0.288 4.607 4.320 -0.000 0.000 0.239 69 K C 1.118 177.761 176.600 0.072 0.000 0.987 69 K CA -0.791 55.514 56.287 0.030 0.000 0.857 69 K CB 1.796 34.270 32.500 -0.045 0.000 1.154 69 K HN 0.259 nan 8.250 nan 0.000 0.439 70 L N 0.859 122.135 121.223 0.088 0.000 2.012 70 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 70 L C 2.264 179.164 176.870 0.051 0.000 1.073 70 L CA 2.315 57.236 54.840 0.135 0.000 0.748 70 L CB -1.055 41.062 42.059 0.096 0.000 0.891 70 L HN 0.962 nan 8.230 nan 0.000 0.431 71 G N 0.443 109.225 108.800 -0.030 0.000 2.505 71 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.220 71 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.220 71 G C 1.390 176.202 174.900 -0.147 0.000 1.145 71 G CA 1.123 46.181 45.100 -0.071 0.000 0.761 71 G HN 0.673 nan 8.290 nan 0.000 0.571 72 E N -0.479 119.537 120.200 -0.306 0.000 2.333 72 E HA -0.049 4.300 4.350 -0.000 0.000 0.198 72 E C 1.062 177.283 176.600 -0.631 0.000 1.007 72 E CA 0.567 56.668 56.400 -0.498 0.000 0.845 72 E CB -0.328 29.016 29.700 -0.594 0.000 0.766 72 E HN 0.581 nan 8.360 nan 0.000 0.507 73 F N 1.004 120.946 119.950 -0.012 0.000 2.708 73 F HA 0.464 4.991 4.527 -0.000 0.000 0.300 73 F C 0.510 176.301 175.800 -0.015 0.000 1.118 73 F CA -0.623 57.367 58.000 -0.018 0.000 1.307 73 F CB 1.077 40.060 39.000 -0.029 0.000 0.986 73 F HN 0.026 nan 8.300 nan 0.000 0.522 74 A N -0.047 122.806 122.820 0.055 0.000 2.454 74 A HA 0.788 5.108 4.320 -0.000 0.000 0.302 74 A C -2.587 174.997 177.584 -0.000 0.000 1.079 74 A CA -1.815 50.243 52.037 0.036 0.000 0.731 74 A CB 0.718 19.723 19.000 0.008 0.000 1.299 74 A HN -0.080 nan 8.150 nan 0.000 0.413 75 P HA 0.211 nan 4.420 nan 0.000 0.269 75 P C 0.737 178.015 177.300 -0.036 0.000 1.217 75 P CA 0.628 63.719 63.100 -0.015 0.000 0.783 75 P CB 0.655 32.347 31.700 -0.012 0.000 0.898 76 T N -1.971 112.564 114.554 -0.033 0.000 3.048 76 T HA 0.214 4.564 4.350 -0.000 0.000 0.254 76 T C 0.344 175.023 174.700 -0.036 0.000 0.942 76 T CA -0.333 61.740 62.100 -0.043 0.000 0.931 76 T CB 0.295 69.138 68.868 -0.041 0.000 1.220 76 T HN 0.609 nan 8.240 nan 0.000 0.503 77 R N 0.059 120.550 120.500 -0.016 0.000 2.664 77 R HA 0.604 4.944 4.340 -0.000 0.000 0.266 77 R C -1.986 174.327 176.300 0.022 0.000 1.046 77 R CA -0.765 55.333 56.100 -0.003 0.000 0.885 77 R CB 0.857 31.159 30.300 0.003 0.000 1.254 77 R HN -0.039 nan 8.270 nan 0.000 0.465 78 T N 1.914 116.488 114.554 0.034 0.000 2.797 78 T HA 0.286 4.636 4.350 -0.000 0.000 0.279 78 T C -1.087 173.671 174.700 0.097 0.000 0.991 78 T CA -0.442 61.691 62.100 0.056 0.000 0.979 78 T CB 0.725 69.608 68.868 0.026 0.000 0.943 78 T HN 0.393 nan 8.240 nan 0.000 0.444 79 Y N 3.218 123.512 120.300 -0.011 0.000 2.281 79 Y HA 0.381 4.931 4.550 -0.000 0.000 0.337 79 Y C 1.075 176.971 175.900 -0.007 0.000 1.304 79 Y CA -1.293 56.802 58.100 -0.009 0.000 1.465 79 Y CB 0.565 39.021 38.460 -0.007 0.000 1.350 79 Y HN 0.633 nan 8.280 nan 0.000 0.575 80 R N 0.000 119.971 120.500 -0.882 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.684 56.100 -0.693 0.000 0.921 80 R CB 0.000 29.862 30.300 -0.729 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535