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 3ohd_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.577 174.600 -0.038 0.000 1.055 4 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 4 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 5 L N 2.336 123.538 121.223 -0.035 0.000 0.735 5 L HA -0.109 4.231 4.340 -0.000 0.000 0.364 5 L C 0.294 177.202 176.870 0.064 0.000 1.004 5 L CA 1.123 55.978 54.840 0.026 0.000 1.222 5 L CB -0.127 41.985 42.059 0.088 0.000 0.325 5 L HN 0.647 nan 8.230 nan 0.000 0.197 6 K N 1.443 121.877 120.400 0.055 0.000 2.611 6 K HA 0.149 4.469 4.320 -0.000 0.000 0.209 6 K C 1.038 177.663 176.600 0.042 0.000 1.658 6 K CA 0.005 56.319 56.287 0.045 0.000 1.080 6 K CB 0.316 32.832 32.500 0.027 0.000 1.430 6 K HN 0.367 nan 8.250 nan 0.000 0.596 7 K N 1.470 121.897 120.400 0.044 0.000 2.141 7 K HA 0.283 4.603 4.320 -0.000 0.000 0.202 7 K C 1.100 177.729 176.600 0.048 0.000 1.045 7 K CA 1.337 57.647 56.287 0.038 0.000 0.971 7 K CB -0.127 32.391 32.500 0.030 0.000 0.795 7 K HN 0.312 nan 8.250 nan 0.000 0.459 8 G N -1.332 107.513 108.800 0.076 0.000 2.667 8 G HA2 0.439 4.399 3.960 -0.000 0.000 0.310 8 G HA3 0.439 4.399 3.960 -0.000 0.000 0.310 8 G C -0.252 174.733 174.900 0.141 0.000 1.259 8 G CA -0.551 44.603 45.100 0.091 0.000 1.019 8 G HN -0.090 nan 8.290 nan 0.000 0.496 9 V N 0.128 120.098 119.914 0.093 0.000 3.380 9 V HA 0.139 4.259 4.120 -0.000 0.000 0.307 9 V C 1.062 176.984 176.094 -0.287 0.000 1.434 9 V CA 0.413 62.702 62.300 -0.018 0.000 1.075 9 V CB -1.602 30.140 31.823 -0.135 0.000 0.954 9 V HN 1.174 nan 8.190 nan 0.000 0.444 10 F N -0.962 118.987 119.950 -0.001 0.000 3.109 10 F HA -0.261 4.266 4.527 -0.000 0.000 0.278 10 F C 0.079 175.876 175.800 -0.006 0.000 0.890 10 F CA 0.564 58.565 58.000 0.001 0.000 0.972 10 F CB -2.152 36.854 39.000 0.009 0.000 1.070 10 F HN 0.112 nan 8.300 nan 0.000 0.578 11 V N 2.648 122.366 119.914 -0.327 0.000 2.455 11 V HA 0.209 4.329 4.120 -0.000 0.000 0.273 11 V C 0.556 176.548 176.094 -0.170 0.000 1.045 11 V CA -0.356 61.752 62.300 -0.319 0.000 0.976 11 V CB 0.325 31.961 31.823 -0.311 0.000 0.993 11 V HN 0.308 nan 8.190 nan 0.000 0.475 12 D N 4.760 125.056 120.400 -0.173 0.000 2.525 12 D HA 0.042 4.682 4.640 -0.000 0.000 0.235 12 D C 0.689 176.830 176.300 -0.265 0.000 1.137 12 D CA 0.529 54.383 54.000 -0.244 0.000 0.868 12 D CB 0.651 41.167 40.800 -0.473 0.000 1.180 12 D HN 0.591 nan 8.370 nan 0.000 0.465 13 D N 0.475 120.771 120.400 -0.174 0.000 2.325 13 D HA -0.053 4.587 4.640 -0.000 0.000 0.225 13 D C 1.018 177.299 176.300 -0.032 0.000 1.096 13 D CA 0.188 54.137 54.000 -0.085 0.000 0.844 13 D CB 0.153 40.943 40.800 -0.018 0.000 0.925 13 D HN 0.605 nan 8.370 nan 0.000 0.513 14 H N -0.929 118.143 119.070 0.004 0.000 2.549 14 H HA 0.156 4.712 4.556 -0.000 0.000 0.279 14 H C 1.367 176.698 175.328 0.005 0.000 1.018 14 H CA -0.339 55.713 56.048 0.006 0.000 1.175 14 H CB 0.609 30.383 29.762 0.019 0.000 1.485 14 H HN 0.030 nan 8.280 nan 0.000 0.543 15 L N 0.173 121.301 121.223 -0.159 0.000 2.349 15 L HA 0.044 4.384 4.340 -0.000 0.000 0.200 15 L C 2.149 178.967 176.870 -0.087 0.000 1.064 15 L CA 0.353 55.132 54.840 -0.102 0.000 0.821 15 L CB -0.533 41.441 42.059 -0.142 0.000 1.027 15 L HN 0.185 nan 8.230 nan 0.000 0.476 16 L N 0.412 121.577 121.223 -0.097 0.000 2.017 16 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 16 L C 2.539 179.374 176.870 -0.058 0.000 1.073 16 L CA 1.584 56.377 54.840 -0.079 0.000 0.745 16 L CB -0.774 41.240 42.059 -0.075 0.000 0.894 16 L HN 0.322 nan 8.230 nan 0.000 0.432 17 E N -0.341 119.837 120.200 -0.035 0.000 2.153 17 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 17 E C 1.997 178.582 176.600 -0.024 0.000 0.988 17 E CA 1.141 57.530 56.400 -0.018 0.000 0.811 17 E CB 0.162 29.868 29.700 0.011 0.000 0.746 17 E HN 0.185 nan 8.360 nan 0.000 0.466 18 K N -0.487 119.897 120.400 -0.027 0.000 2.262 18 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 18 K C 1.400 177.944 176.600 -0.092 0.000 1.049 18 K CA 0.565 56.830 56.287 -0.036 0.000 0.979 18 K CB 0.612 33.109 32.500 -0.005 0.000 0.773 18 K HN 0.028 nan 8.250 nan 0.000 0.474 19 V N 0.411 120.250 119.914 -0.125 0.000 3.661 19 V HA 0.119 4.239 4.120 -0.000 0.000 0.271 19 V C 1.519 177.495 176.094 -0.197 0.000 1.315 19 V CA 0.232 62.396 62.300 -0.227 0.000 1.072 19 V CB 0.110 31.782 31.823 -0.252 0.000 0.830 19 V HN 0.134 nan 8.190 nan 0.000 0.443 20 L N 0.856 122.011 121.223 -0.113 0.000 2.341 20 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 20 L C 2.445 179.278 176.870 -0.061 0.000 1.115 20 L CA 1.354 56.149 54.840 -0.075 0.000 0.820 20 L CB -0.072 41.956 42.059 -0.052 0.000 0.944 20 L HN 0.520 nan 8.230 nan 0.000 0.452 21 E N -0.405 119.757 120.200 -0.064 0.000 2.478 21 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 21 E C 1.825 178.393 176.600 -0.053 0.000 1.045 21 E CA 0.315 56.688 56.400 -0.046 0.000 0.868 21 E CB 0.255 29.935 29.700 -0.034 0.000 0.885 21 E HN 0.302 nan 8.360 nan 0.000 0.505 22 L N 1.121 122.285 121.223 -0.099 0.000 2.585 22 L HA 0.168 4.508 4.340 -0.000 0.000 0.226 22 L C 1.486 178.320 176.870 -0.061 0.000 1.113 22 L CA 0.589 55.364 54.840 -0.109 0.000 0.876 22 L CB -0.404 41.508 42.059 -0.246 0.000 1.072 22 L HN 0.270 nan 8.230 nan 0.000 0.468 23 N N 0.504 119.170 118.700 -0.056 0.000 2.412 23 N HA 0.008 4.748 4.740 -0.000 0.000 0.184 23 N C 0.857 176.377 175.510 0.015 0.000 1.101 23 N CA 0.295 53.352 53.050 0.013 0.000 0.881 23 N CB 0.293 38.777 38.487 -0.005 0.000 0.969 23 N HN 0.163 nan 8.380 nan 0.000 0.459 24 A N 1.066 123.886 122.820 0.001 0.000 2.785 24 A HA 0.215 4.535 4.320 -0.000 0.000 0.294 24 A C 0.619 178.211 177.584 0.013 0.000 1.597 24 A CA -0.100 51.939 52.037 0.003 0.000 1.283 24 A CB -0.636 18.362 19.000 -0.004 0.000 1.088 24 A HN 0.488 nan 8.150 nan 0.000 0.568 25 K N 0.415 120.825 120.400 0.017 0.000 3.695 25 K HA -0.207 4.113 4.320 -0.000 0.000 0.416 25 K C 0.718 177.338 176.600 0.033 0.000 0.459 25 K CA 1.352 57.651 56.287 0.020 0.000 1.825 25 K CB -1.777 30.732 32.500 0.015 0.000 0.891 25 K HN 2.307 nan 8.250 nan 0.000 0.469 26 G N 1.921 110.752 108.800 0.052 0.000 2.943 26 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.250 26 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.250 26 G C -0.261 174.692 174.900 0.087 0.000 0.996 26 G CA 0.263 45.420 45.100 0.095 0.000 1.248 26 G HN 0.208 nan 8.290 nan 0.000 0.589 27 E N 0.736 120.992 120.200 0.094 0.000 4.213 27 E HA 0.464 4.814 4.350 -0.000 0.000 0.562 27 E C 1.912 178.565 176.600 0.089 0.000 0.538 27 E CA -0.038 56.402 56.400 0.067 0.000 3.571 27 E CB 0.278 30.003 29.700 0.041 0.000 2.299 27 E HN 0.340 nan 8.360 nan 0.000 0.416 28 K N 0.056 120.498 120.400 0.071 0.000 2.592 28 K HA 0.056 4.376 4.320 -0.000 0.000 0.241 28 K C 1.219 177.897 176.600 0.130 0.000 1.108 28 K CA 0.821 57.150 56.287 0.069 0.000 1.213 28 K CB -0.150 32.376 32.500 0.042 0.000 1.607 28 K HN 0.359 nan 8.250 nan 0.000 0.509 29 R N -1.234 119.326 120.500 0.099 0.000 2.068 29 R HA 0.189 4.529 4.340 -0.000 0.000 0.115 29 R C 0.318 176.640 176.300 0.036 0.000 0.829 29 R CA -0.117 56.057 56.100 0.124 0.000 2.308 29 R CB -1.086 29.273 30.300 0.099 0.000 1.371 29 R HN 0.223 nan 8.270 nan 0.000 0.490 30 L N 3.105 124.340 121.223 0.020 0.000 2.827 30 L HA 0.252 4.592 4.340 -0.000 0.000 0.280 30 L C -0.433 176.422 176.870 -0.025 0.000 1.122 30 L CA 0.467 55.305 54.840 -0.004 0.000 1.044 30 L CB 0.033 42.091 42.059 -0.002 0.000 1.402 30 L HN 0.412 nan 8.230 nan 0.000 0.467 31 I N 4.870 125.414 120.570 -0.042 0.000 2.730 31 I HA 0.415 4.585 4.170 -0.000 0.000 0.298 31 I C -1.227 174.829 176.117 -0.101 0.000 1.089 31 I CA -0.838 60.428 61.300 -0.058 0.000 1.041 31 I CB 1.763 39.733 38.000 -0.050 0.000 1.235 31 I HN 0.481 nan 8.210 nan 0.000 0.423 32 K N 4.375 124.695 120.400 -0.133 0.000 2.371 32 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 32 K C -1.108 175.393 176.600 -0.167 0.000 0.934 32 K CA -0.683 55.428 56.287 -0.294 0.000 0.798 32 K CB 2.357 34.530 32.500 -0.546 0.000 1.204 32 K HN 0.629 nan 8.250 nan 0.000 0.427 33 T N 0.224 114.660 114.554 -0.197 0.000 2.802 33 T HA 0.364 4.714 4.350 -0.000 0.000 0.311 33 T C -1.212 173.528 174.700 0.066 0.000 1.405 33 T CA -0.590 61.575 62.100 0.108 0.000 1.016 33 T CB 0.810 69.786 68.868 0.179 0.000 1.352 33 T HN 0.678 nan 8.240 nan 0.000 0.498 34 W N 2.595 124.011 121.300 0.194 0.000 2.862 34 W HA 0.249 4.909 4.660 -0.000 0.000 0.426 34 W C 0.887 177.517 176.519 0.184 0.000 0.950 34 W CA -0.522 56.943 57.345 0.199 0.000 2.150 34 W CB 0.268 29.792 29.460 0.106 0.000 1.161 34 W HN 0.752 nan 8.180 nan 0.000 0.696 35 S N 0.355 116.257 115.700 0.336 0.000 3.700 35 S HA 0.158 4.628 4.470 -0.000 0.000 0.192 35 S C 0.940 175.650 174.600 0.183 0.000 1.430 35 S CA -0.709 57.636 58.200 0.243 0.000 0.999 35 S CB -0.270 63.030 63.200 0.166 0.000 1.411 35 S HN 0.402 nan 8.310 nan 0.000 0.491 36 R N 1.186 121.804 120.500 0.197 0.000 2.335 36 R HA 0.185 4.525 4.340 -0.000 0.000 0.223 36 R C 1.240 177.647 176.300 0.178 0.000 0.940 36 R CA -0.141 56.061 56.100 0.171 0.000 1.086 36 R CB -0.409 29.982 30.300 0.152 0.000 1.073 36 R HN 0.627 nan 8.270 nan 0.000 0.504 37 R N 0.097 120.713 120.500 0.194 0.000 2.254 37 R HA 0.143 4.483 4.340 -0.000 0.000 0.193 37 R C 0.604 177.117 176.300 0.355 0.000 0.929 37 R CA 0.300 56.540 56.100 0.233 0.000 1.038 37 R CB 0.211 30.635 30.300 0.206 0.000 1.009 37 R HN 0.158 nan 8.270 nan 0.000 0.512 38 S N 0.216 116.041 115.700 0.210 0.000 2.693 38 S HA 0.402 4.872 4.470 -0.000 0.000 0.276 38 S C -0.050 174.525 174.600 -0.043 0.000 1.192 38 S CA -0.727 57.487 58.200 0.023 0.000 0.994 38 S CB 1.681 64.826 63.200 -0.093 0.000 1.012 38 S HN 0.076 nan 8.310 nan 0.000 0.550 39 T N 1.577 115.930 114.554 -0.335 0.000 2.875 39 T HA 0.421 4.771 4.350 -0.000 0.000 0.284 39 T C 0.205 174.834 174.700 -0.117 0.000 0.995 39 T CA -0.526 61.463 62.100 -0.185 0.000 1.060 39 T CB 0.295 68.973 68.868 -0.315 0.000 0.967 39 T HN 0.550 nan 8.240 nan 0.000 0.476 40 I N 2.921 123.474 120.570 -0.029 0.000 2.581 40 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 40 I C 0.267 176.346 176.117 -0.064 0.000 1.129 40 I CA -0.340 60.935 61.300 -0.043 0.000 1.397 40 I CB 0.190 38.174 38.000 -0.027 0.000 1.399 40 I HN 0.260 nan 8.210 nan 0.000 0.537 41 V N 8.732 128.601 119.914 -0.076 0.000 2.614 41 V HA 0.157 4.277 4.120 -0.000 0.000 0.291 41 V C -1.787 174.278 176.094 -0.048 0.000 1.049 41 V CA -1.432 60.826 62.300 -0.070 0.000 1.038 41 V CB 0.517 32.295 31.823 -0.076 0.000 0.980 41 V HN 0.609 nan 8.190 nan 0.000 0.481 42 P HA 0.054 nan 4.420 nan 0.000 0.269 42 P C 0.726 178.016 177.300 -0.018 0.000 1.211 42 P CA 0.301 63.385 63.100 -0.027 0.000 0.781 42 P CB 0.379 32.065 31.700 -0.023 0.000 0.877 43 E N -0.214 119.979 120.200 -0.012 0.000 4.459 43 E HA -0.264 4.086 4.350 -0.000 0.000 0.312 43 E C 0.753 177.371 176.600 0.030 0.000 0.670 43 E CA 0.738 57.140 56.400 0.003 0.000 1.781 43 E CB -1.394 28.312 29.700 0.010 0.000 1.823 43 E HN 0.222 nan 8.360 nan 0.000 0.453 44 M N 1.612 121.233 119.600 0.035 0.000 2.748 44 M HA 0.064 4.544 4.480 -0.000 0.000 0.241 44 M C 0.481 176.783 176.300 0.003 0.000 1.080 44 M CA 0.841 56.208 55.300 0.112 0.000 1.068 44 M CB -0.283 32.335 32.600 0.029 0.000 1.536 44 M HN 0.274 nan 8.290 nan 0.000 0.540 45 V N -1.353 118.515 119.914 -0.077 0.000 2.617 45 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 45 V C 1.303 177.233 176.094 -0.274 0.000 1.040 45 V CA 0.323 62.531 62.300 -0.154 0.000 1.149 45 V CB -0.334 31.439 31.823 -0.084 0.000 0.914 45 V HN 0.729 nan 8.190 nan 0.000 0.487 46 G N 3.083 111.654 108.800 -0.381 0.000 2.299 46 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.237 46 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.237 46 G C 0.207 174.829 174.900 -0.463 0.000 1.027 46 G CA 0.308 45.164 45.100 -0.405 0.000 0.619 46 G HN 1.129 nan 8.290 nan 0.000 0.513 47 H N 2.956 121.873 119.070 -0.255 0.000 3.205 47 H HA 0.367 4.923 4.556 -0.000 0.000 0.262 47 H C 0.939 176.113 175.328 -0.256 0.000 1.333 47 H CA 0.868 56.797 56.048 -0.197 0.000 1.499 47 H CB -0.409 29.272 29.762 -0.135 0.000 1.609 47 H HN 0.512 nan 8.280 nan 0.000 0.498 48 T N 1.305 115.763 114.554 -0.161 0.000 2.784 48 T HA 0.250 4.600 4.350 -0.000 0.000 0.291 48 T C 0.563 175.219 174.700 -0.074 0.000 0.942 48 T CA -0.658 61.343 62.100 -0.165 0.000 1.161 48 T CB -0.349 68.481 68.868 -0.062 0.000 0.885 48 T HN 0.226 nan 8.240 nan 0.000 0.534 49 I N 2.813 123.334 120.570 -0.081 0.000 2.328 49 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 49 I C 0.667 176.767 176.117 -0.028 0.000 1.012 49 I CA -1.080 60.190 61.300 -0.051 0.000 1.195 49 I CB 0.775 38.745 38.000 -0.049 0.000 1.350 49 I HN 0.803 nan 8.210 nan 0.000 0.464 50 A N 6.371 129.171 122.820 -0.033 0.000 2.451 50 A HA 0.597 4.917 4.320 -0.000 0.000 0.266 50 A C 0.026 177.629 177.584 0.031 0.000 1.119 50 A CA -0.161 51.873 52.037 -0.006 0.000 0.786 50 A CB 0.056 19.025 19.000 -0.052 0.000 1.061 50 A HN 0.541 nan 8.150 nan 0.000 0.503 51 V N 3.012 122.976 119.914 0.085 0.000 2.628 51 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 51 V C -0.558 175.586 176.094 0.083 0.000 1.045 51 V CA -0.632 61.725 62.300 0.096 0.000 0.905 51 V CB 1.553 33.425 31.823 0.082 0.000 0.997 51 V HN 0.788 nan 8.190 nan 0.000 0.436 52 Y N 4.266 124.463 120.300 -0.171 0.000 2.299 52 Y HA 0.325 4.875 4.550 -0.000 0.000 0.326 52 Y C 1.399 177.214 175.900 -0.141 0.000 1.164 52 Y CA -0.533 57.340 58.100 -0.378 0.000 1.234 52 Y CB 1.269 39.267 38.460 -0.771 0.000 1.219 52 Y HN 0.775 nan 8.280 nan 0.000 0.497 53 N N 2.043 120.426 118.700 -0.528 0.000 2.159 53 N HA 0.224 4.964 4.740 -0.000 0.000 0.217 53 N C 0.900 176.232 175.510 -0.297 0.000 1.223 53 N CA 0.627 53.509 53.050 -0.280 0.000 0.896 53 N CB 1.478 39.834 38.487 -0.218 0.000 1.064 53 N HN 0.891 nan 8.380 nan 0.000 0.518 54 G N 1.309 109.782 108.800 -0.546 0.000 2.391 54 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.204 54 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.204 54 G C 0.886 175.576 174.900 -0.350 0.000 1.012 54 G CA 0.491 45.446 45.100 -0.242 0.000 0.651 54 G HN 0.398 nan 8.290 nan 0.000 0.494 55 K N 0.662 120.732 120.400 -0.551 0.000 2.218 55 K HA 0.417 4.737 4.320 -0.000 0.000 0.214 55 K C 1.417 177.775 176.600 -0.403 0.000 1.033 55 K CA 1.573 57.664 56.287 -0.326 0.000 0.949 55 K CB -0.113 32.270 32.500 -0.195 0.000 0.993 55 K HN 0.706 nan 8.250 nan 0.000 0.464 56 Q N -1.642 117.839 119.800 -0.532 0.000 3.093 56 Q HA 0.356 4.696 4.340 -0.000 0.000 0.330 56 Q C -0.924 174.824 176.000 -0.420 0.000 0.947 56 Q CA -0.974 54.649 55.803 -0.300 0.000 0.801 56 Q CB 0.957 29.646 28.738 -0.081 0.000 1.470 56 Q HN 0.069 nan 8.270 nan 0.000 0.498 57 H N 1.221 120.286 119.070 -0.009 0.000 2.623 57 H HA 0.308 4.864 4.556 -0.000 0.000 0.299 57 H C -0.576 174.726 175.328 -0.042 0.000 1.052 57 H CA -0.386 55.645 56.048 -0.029 0.000 1.231 57 H CB 1.432 31.171 29.762 -0.037 0.000 1.389 57 H HN 0.485 nan 8.280 nan 0.000 0.469 58 V N 3.069 123.011 119.914 0.045 0.000 2.415 58 V HA 0.184 4.304 4.120 -0.000 0.000 0.267 58 V C -2.024 174.101 176.094 0.051 0.000 1.042 58 V CA -1.717 60.603 62.300 0.035 0.000 1.000 58 V CB 0.850 32.681 31.823 0.013 0.000 1.015 58 V HN 0.484 nan 8.190 nan 0.000 0.478 59 P HA 0.110 nan 4.420 nan 0.000 0.238 59 P C 0.271 177.604 177.300 0.055 0.000 1.714 59 P CA 0.146 63.271 63.100 0.042 0.000 0.908 59 P CB 0.393 32.118 31.700 0.042 0.000 1.893 60 V N 1.723 121.669 119.914 0.053 0.000 2.763 60 V HA -0.033 4.087 4.120 -0.000 0.000 0.306 60 V C -0.013 176.117 176.094 0.061 0.000 1.059 60 V CA -0.180 62.161 62.300 0.069 0.000 1.138 60 V CB -0.145 31.721 31.823 0.072 0.000 0.940 60 V HN 0.185 nan 8.190 nan 0.000 0.489 61 Y N 5.660 125.939 120.300 -0.035 0.000 2.300 61 Y HA 0.558 5.108 4.550 -0.000 0.000 0.328 61 Y C -0.003 175.834 175.900 -0.105 0.000 1.270 61 Y CA -0.364 57.704 58.100 -0.054 0.000 1.352 61 Y CB 1.416 39.852 38.460 -0.041 0.000 1.286 61 Y HN 0.666 nan 8.280 nan 0.000 0.536 62 I N 3.438 123.669 120.570 -0.566 0.000 2.499 62 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 62 I C -0.676 175.263 176.117 -0.298 0.000 1.048 62 I CA 0.112 61.186 61.300 -0.376 0.000 1.062 62 I CB 1.830 39.623 38.000 -0.345 0.000 1.238 62 I HN 0.699 nan 8.210 nan 0.000 0.426 63 T N 3.719 118.219 114.554 -0.090 0.000 2.864 63 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 63 T C 0.884 175.573 174.700 -0.018 0.000 1.082 63 T CA -0.025 62.078 62.100 0.004 0.000 1.009 63 T CB 1.206 70.152 68.868 0.129 0.000 1.234 63 T HN 0.709 nan 8.240 nan 0.000 0.526 64 E N 1.096 121.300 120.200 0.006 0.000 2.204 64 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 64 E C 1.294 177.913 176.600 0.031 0.000 0.990 64 E CA 1.597 58.002 56.400 0.008 0.000 0.821 64 E CB -0.426 29.280 29.700 0.010 0.000 0.750 64 E HN 0.588 nan 8.360 nan 0.000 0.477 65 N N 1.436 120.165 118.700 0.047 0.000 2.091 65 N HA -0.153 4.587 4.740 -0.000 0.000 0.193 65 N C 0.803 176.394 175.510 0.135 0.000 1.021 65 N CA 1.985 55.084 53.050 0.081 0.000 0.862 65 N CB -0.315 38.222 38.487 0.084 0.000 1.018 65 N HN 0.431 nan 8.380 nan 0.000 0.429 66 M N -0.567 119.099 119.600 0.109 0.000 2.088 66 M HA 0.422 4.902 4.480 -0.000 0.000 0.346 66 M C -0.565 175.804 176.300 0.115 0.000 1.111 66 M CA -0.291 55.134 55.300 0.209 0.000 1.017 66 M CB 1.677 34.246 32.600 -0.052 0.000 1.568 66 M HN -0.195 nan 8.290 nan 0.000 0.445 67 V N 2.857 122.870 119.914 0.165 0.000 4.178 67 V HA 0.231 4.351 4.120 -0.000 0.000 0.173 67 V C 1.986 178.079 176.094 -0.001 0.000 1.265 67 V CA 0.990 63.312 62.300 0.037 0.000 1.269 67 V CB -0.606 31.216 31.823 -0.001 0.000 1.466 67 V HN 0.950 nan 8.190 nan 0.000 0.573 68 G N 1.052 109.776 108.800 -0.126 0.000 2.527 68 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 68 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 68 G C 0.607 175.434 174.900 -0.121 0.000 1.117 68 G CA 0.590 45.595 45.100 -0.159 0.000 0.759 68 G HN 0.593 nan 8.290 nan 0.000 0.556 69 H N 0.420 119.600 119.070 0.183 0.000 2.547 69 H HA 0.288 4.844 4.556 -0.000 0.000 0.362 69 H C 0.224 175.713 175.328 0.267 0.000 1.181 69 H CA -0.216 55.977 56.048 0.243 0.000 1.376 69 H CB 0.880 30.865 29.762 0.371 0.000 1.488 69 H HN 0.010 nan 8.280 nan 0.000 0.583 70 K N 1.417 122.037 120.400 0.367 0.000 2.098 70 K HA 0.182 4.502 4.320 -0.000 0.000 0.244 70 K C 1.408 178.225 176.600 0.361 0.000 1.014 70 K CA -0.711 55.750 56.287 0.291 0.000 0.917 70 K CB 0.770 33.420 32.500 0.250 0.000 1.072 70 K HN 0.484 nan 8.250 nan 0.000 0.477 71 L N 1.212 122.587 121.223 0.254 0.000 2.650 71 L HA -0.003 4.337 4.340 -0.000 0.000 0.235 71 L C 1.680 178.689 176.870 0.233 0.000 1.149 71 L CA 0.593 55.585 54.840 0.253 0.000 0.887 71 L CB -0.429 41.713 42.059 0.139 0.000 1.021 71 L HN 0.828 nan 8.230 nan 0.000 0.441 72 G N -0.757 108.160 108.800 0.196 0.000 2.545 72 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.212 72 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.212 72 G C 1.360 176.288 174.900 0.047 0.000 1.144 72 G CA -0.116 45.055 45.100 0.118 0.000 0.813 72 G HN 0.315 nan 8.290 nan 0.000 0.531 73 E N 0.258 120.453 120.200 -0.008 0.000 2.031 73 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 73 E C 1.224 177.641 176.600 -0.304 0.000 0.994 73 E CA 0.746 56.993 56.400 -0.254 0.000 0.800 73 E CB -0.254 29.122 29.700 -0.541 0.000 0.752 73 E HN 0.523 nan 8.360 nan 0.000 0.447 74 F N 0.483 120.432 119.950 -0.001 0.000 2.703 74 F HA 0.199 4.726 4.527 -0.000 0.000 0.299 74 F C 0.399 176.195 175.800 -0.006 0.000 1.229 74 F CA -0.106 57.888 58.000 -0.009 0.000 1.430 74 F CB 0.267 39.268 39.000 0.000 0.000 1.053 74 F HN -0.139 nan 8.300 nan 0.000 0.513 75 A N 1.275 124.145 122.820 0.083 0.000 2.446 75 A HA 0.531 4.851 4.320 -0.000 0.000 0.282 75 A C -2.680 174.898 177.584 -0.009 0.000 1.102 75 A CA -1.484 50.577 52.037 0.040 0.000 0.737 75 A CB 0.664 19.688 19.000 0.039 0.000 1.212 75 A HN -0.086 nan 8.150 nan 0.000 0.434 76 P HA 0.125 nan 4.420 nan 0.000 0.271 76 P C 0.909 178.183 177.300 -0.044 0.000 1.226 76 P CA 0.292 63.372 63.100 -0.033 0.000 0.765 76 P CB 1.122 32.805 31.700 -0.029 0.000 0.835 77 T N 1.563 116.094 114.554 -0.038 0.000 2.939 77 T HA 0.079 4.429 4.350 -0.000 0.000 0.254 77 T C 0.879 175.559 174.700 -0.033 0.000 1.041 77 T CA 0.271 62.345 62.100 -0.043 0.000 1.142 77 T CB 0.051 68.903 68.868 -0.026 0.000 0.874 77 T HN 0.298 nan 8.240 nan 0.000 0.452 78 R N 1.577 122.067 120.500 -0.017 0.000 2.598 78 R HA 0.587 4.927 4.340 -0.000 0.000 0.279 78 R C -0.629 175.680 176.300 0.015 0.000 0.984 78 R CA -0.556 55.545 56.100 0.001 0.000 0.999 78 R CB 1.195 31.503 30.300 0.013 0.000 1.114 78 R HN 0.180 nan 8.270 nan 0.000 0.493 79 T N 1.593 116.169 114.554 0.036 0.000 2.909 79 T HA 0.177 4.527 4.350 -0.000 0.000 0.286 79 T C -0.511 174.289 174.700 0.166 0.000 1.002 79 T CA -0.293 61.847 62.100 0.067 0.000 1.074 79 T CB 0.374 69.273 68.868 0.052 0.000 0.984 79 T HN 0.728 nan 8.240 nan 0.000 0.495 80 Y N 1.264 121.553 120.300 -0.018 0.000 3.402 80 Y HA -0.203 4.347 4.550 -0.000 0.000 0.211 80 Y C -0.212 175.679 175.900 -0.016 0.000 1.681 80 Y CA -0.477 57.614 58.100 -0.015 0.000 1.562 80 Y CB -1.252 37.200 38.460 -0.013 0.000 1.579 80 Y HN 0.567 nan 8.280 nan 0.000 0.539 81 R N 1.223 121.645 120.500 -0.131 0.000 2.649 81 R HA 0.852 5.192 4.340 -0.000 0.000 0.270 81 R C 0.942 177.099 176.300 -0.237 0.000 1.105 81 R CA 0.244 56.257 56.100 -0.145 0.000 1.193 81 R CB 0.773 31.023 30.300 -0.083 0.000 1.120 81 R HN 0.768 nan 8.270 nan 0.000 0.561 82 G N 0.000 108.699 108.800 -0.168 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925