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 1ibm_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR GHGKEAK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 R N 0.857 121.368 120.500 0.018 0.000 2.719 3 R HA 0.904 5.244 4.340 0.000 0.000 0.233 3 R C -0.123 176.188 176.300 0.019 0.000 1.257 3 R CA -0.601 55.511 56.100 0.022 0.000 1.109 3 R CB 1.237 31.554 30.300 0.028 0.000 1.447 3 R HN 0.471 nan 8.270 nan 0.000 0.537 4 S N -0.797 114.916 115.700 0.021 0.000 2.556 4 S HA 0.442 4.912 4.470 0.000 0.000 0.280 4 S C -0.434 174.182 174.600 0.026 0.000 1.141 4 S CA -0.864 57.348 58.200 0.021 0.000 0.883 4 S CB 1.411 64.621 63.200 0.016 0.000 1.103 4 S HN 0.639 nan 8.310 nan 0.000 0.453 5 L N 0.406 121.647 121.223 0.030 0.000 4.483 5 L HA 0.157 4.497 4.340 0.000 0.000 0.473 5 L C 0.535 177.430 176.870 0.040 0.000 0.848 5 L CA 0.220 55.085 54.840 0.042 0.000 1.991 5 L CB -0.383 41.708 42.059 0.055 0.000 2.326 5 L HN 1.027 nan 8.230 nan 0.000 0.589 6 K N 0.787 121.205 120.400 0.030 0.000 9.745 6 K HA -0.234 4.086 4.320 0.000 0.000 0.417 6 K C -0.496 176.119 176.600 0.024 0.000 0.994 6 K CA 1.540 57.842 56.287 0.026 0.000 1.548 6 K CB -1.043 31.473 32.500 0.028 0.000 0.679 6 K HN 0.121 nan 8.250 nan 0.000 1.005 7 K N -0.157 120.259 120.400 0.028 0.000 3.335 7 K HA 0.480 4.800 4.320 0.000 0.000 0.179 7 K C -0.438 176.178 176.600 0.026 0.000 1.179 7 K CA 0.171 56.472 56.287 0.023 0.000 0.763 7 K CB 1.126 33.636 32.500 0.016 0.000 1.022 7 K HN 0.624 nan 8.250 nan 0.000 0.560 8 G N 0.504 109.327 108.800 0.037 0.000 5.061 8 G HA2 0.251 4.211 3.960 0.000 0.000 0.213 8 G HA3 0.251 4.211 3.960 0.000 0.000 0.213 8 G C -0.684 174.254 174.900 0.064 0.000 1.463 8 G CA -0.550 44.574 45.100 0.040 0.000 0.617 8 G HN 0.178 nan 8.290 nan 0.000 0.289 9 V N 0.858 120.805 119.914 0.054 0.000 2.839 9 V HA -0.030 4.090 4.120 0.000 0.000 0.296 9 V C 0.366 176.525 176.094 0.108 0.000 1.239 9 V CA 0.864 63.211 62.300 0.077 0.000 1.349 9 V CB 0.139 31.988 31.823 0.042 0.000 0.852 9 V HN 0.455 nan 8.190 nan 0.000 0.504 10 F N 5.413 125.370 119.950 0.012 0.000 2.443 10 F HA 0.712 5.239 4.527 0.000 0.000 0.335 10 F C -0.314 175.492 175.800 0.009 0.000 1.104 10 F CA -0.525 57.483 58.000 0.013 0.000 1.013 10 F CB 1.588 40.601 39.000 0.022 0.000 1.136 10 F HN 0.252 nan 8.300 nan 0.000 0.470 11 V N 4.287 124.154 119.914 -0.077 0.000 2.697 11 V HA 0.102 4.222 4.120 0.000 0.000 0.300 11 V C -1.238 174.725 176.094 -0.218 0.000 1.115 11 V CA -1.082 61.246 62.300 0.046 0.000 0.912 11 V CB 1.771 33.573 31.823 -0.035 0.000 1.024 11 V HN 0.666 nan 8.190 nan 0.000 0.431 12 D N 3.903 124.362 120.400 0.098 0.000 2.487 12 D HA 0.057 4.697 4.640 0.000 0.000 0.243 12 D C 1.169 177.321 176.300 -0.247 0.000 1.154 12 D CA 0.314 54.303 54.000 -0.018 0.000 0.876 12 D CB 0.887 41.723 40.800 0.060 0.000 1.161 12 D HN 0.719 nan 8.370 nan 0.000 0.478 13 D N 3.173 123.469 120.400 -0.174 0.000 2.137 13 D HA -0.337 4.303 4.640 0.000 0.000 0.189 13 D C 1.791 178.018 176.300 -0.121 0.000 0.998 13 D CA 1.646 55.573 54.000 -0.122 0.000 0.839 13 D CB -0.805 39.970 40.800 -0.042 0.000 0.962 13 D HN 0.746 nan 8.370 nan 0.000 0.446 14 H N 2.141 121.217 119.070 0.011 0.000 2.325 14 H HA -0.175 4.381 4.556 0.000 0.000 0.293 14 H C 2.479 177.819 175.328 0.020 0.000 1.106 14 H CA 2.082 58.140 56.048 0.016 0.000 1.247 14 H CB -0.831 28.948 29.762 0.029 0.000 1.359 14 H HN 0.373 nan 8.280 nan 0.000 0.488 15 L N -0.307 120.631 121.223 -0.475 0.000 2.217 15 L HA 0.075 4.415 4.340 0.000 0.000 0.211 15 L C 2.542 179.332 176.870 -0.133 0.000 1.107 15 L CA 1.141 55.872 54.840 -0.181 0.000 0.783 15 L CB -1.017 40.922 42.059 -0.200 0.000 0.919 15 L HN 0.218 nan 8.230 nan 0.000 0.442 16 L N 1.696 122.823 121.223 -0.160 0.000 1.971 16 L HA -0.095 4.245 4.340 0.000 0.000 0.208 16 L C 2.397 179.226 176.870 -0.069 0.000 1.083 16 L CA 1.990 56.767 54.840 -0.105 0.000 0.753 16 L CB -1.254 40.736 42.059 -0.115 0.000 0.893 16 L HN 0.625 nan 8.230 nan 0.000 0.436 17 E N -0.199 119.969 120.200 -0.054 0.000 2.445 17 E HA -0.218 4.132 4.350 0.000 0.000 0.204 17 E C 1.422 178.011 176.600 -0.018 0.000 1.194 17 E CA 0.769 57.151 56.400 -0.029 0.000 0.950 17 E CB -0.403 29.287 29.700 -0.017 0.000 0.976 17 E HN 0.655 nan 8.360 nan 0.000 0.519 18 K N 0.235 120.616 120.400 -0.030 0.000 2.493 18 K HA 0.027 4.347 4.320 0.000 0.000 0.201 18 K C 1.786 178.348 176.600 -0.063 0.000 1.355 18 K CA 0.442 56.713 56.287 -0.026 0.000 0.953 18 K CB 0.471 32.969 32.500 -0.003 0.000 1.316 18 K HN 0.095 nan 8.250 nan 0.000 0.522 19 V N 2.418 122.275 119.914 -0.096 0.000 2.453 19 V HA -0.149 3.971 4.120 0.000 0.000 0.247 19 V C 1.917 177.964 176.094 -0.078 0.000 1.048 19 V CA 1.620 63.816 62.300 -0.174 0.000 1.049 19 V CB -0.163 31.552 31.823 -0.180 0.000 0.672 19 V HN 0.396 nan 8.190 nan 0.000 0.457 20 L N -0.602 120.603 121.223 -0.031 0.000 2.179 20 L HA 0.083 4.423 4.340 0.000 0.000 0.208 20 L C 2.185 179.064 176.870 0.014 0.000 1.096 20 L CA 1.583 56.427 54.840 0.008 0.000 0.779 20 L CB -1.676 40.382 42.059 -0.002 0.000 0.922 20 L HN 0.297 nan 8.230 nan 0.000 0.443 21 E N 1.239 121.439 120.200 0.000 0.000 2.058 21 E HA -0.175 4.175 4.350 0.000 0.000 0.194 21 E C 2.163 178.775 176.600 0.020 0.000 0.997 21 E CA 1.636 58.040 56.400 0.006 0.000 0.801 21 E CB -0.460 29.240 29.700 -0.001 0.000 0.746 21 E HN 0.565 nan 8.360 nan 0.000 0.450 22 L N 1.145 122.384 121.223 0.027 0.000 2.549 22 L HA -0.078 4.262 4.340 0.000 0.000 0.230 22 L C 0.693 177.616 176.870 0.088 0.000 1.162 22 L CA 0.215 55.091 54.840 0.061 0.000 0.834 22 L CB -0.427 41.684 42.059 0.087 0.000 0.947 22 L HN 0.010 nan 8.230 nan 0.000 0.452 23 N N 0.806 119.552 118.700 0.076 0.000 3.324 23 N HA 0.331 5.071 4.740 0.000 0.000 0.302 23 N C 0.609 176.139 175.510 0.033 0.000 1.360 23 N CA 0.400 53.490 53.050 0.066 0.000 1.190 23 N CB 1.308 39.837 38.487 0.071 0.000 1.462 23 N HN 0.233 nan 8.380 nan 0.000 0.532 24 A N -0.147 122.689 122.820 0.027 0.000 2.574 24 A HA 0.126 4.446 4.320 0.000 0.000 0.170 24 A C 0.806 178.397 177.584 0.012 0.000 1.617 24 A CA -0.062 51.984 52.037 0.015 0.000 1.189 24 A CB 0.439 19.446 19.000 0.013 0.000 1.496 24 A HN 0.139 nan 8.150 nan 0.000 0.505 25 K N -0.549 119.860 120.400 0.016 0.000 2.483 25 K HA 0.547 4.867 4.320 0.000 0.000 0.206 25 K C 0.978 177.582 176.600 0.006 0.000 1.086 25 K CA 0.608 56.901 56.287 0.010 0.000 1.052 25 K CB 1.195 33.702 32.500 0.012 0.000 0.904 25 K HN 0.951 nan 8.250 nan 0.000 0.557 26 G N 0.616 109.421 108.800 0.008 0.000 3.299 26 G HA2 -0.199 3.761 3.960 0.000 0.000 0.251 26 G HA3 -0.199 3.761 3.960 0.000 0.000 0.251 26 G C -1.057 173.835 174.900 -0.014 0.000 1.741 26 G CA -0.467 44.627 45.100 -0.011 0.000 1.151 26 G HN 0.085 nan 8.290 nan 0.000 0.561 27 E N 0.673 120.854 120.200 -0.031 0.000 2.359 27 E HA 0.667 5.017 4.350 0.000 0.000 0.266 27 E C -0.370 176.272 176.600 0.071 0.000 0.920 27 E CA -0.770 55.611 56.400 -0.030 0.000 0.788 27 E CB 2.522 32.072 29.700 -0.249 0.000 1.279 27 E HN 0.634 nan 8.360 nan 0.000 0.438 28 K N 0.508 121.021 120.400 0.189 0.000 2.313 28 K HA 0.473 4.793 4.320 0.000 0.000 0.235 28 K C -0.569 176.072 176.600 0.068 0.000 1.035 28 K CA -0.715 55.632 56.287 0.099 0.000 0.868 28 K CB 1.303 33.852 32.500 0.080 0.000 1.232 28 K HN 0.250 nan 8.250 nan 0.000 0.459 29 R N 2.526 123.041 120.500 0.025 0.000 2.287 29 R HA 0.307 4.647 4.340 0.000 0.000 0.327 29 R C -0.641 175.658 176.300 -0.002 0.000 1.109 29 R CA -0.434 55.667 56.100 0.002 0.000 1.013 29 R CB -0.053 30.242 30.300 -0.009 0.000 1.126 29 R HN 0.587 nan 8.270 nan 0.000 0.503 30 L N 2.609 123.831 121.223 -0.002 0.000 0.651 30 L HA -0.271 4.069 4.340 0.000 0.000 0.358 30 L C -0.768 176.088 176.870 -0.024 0.000 1.004 30 L CA 0.318 55.149 54.840 -0.014 0.000 1.222 30 L CB 0.067 42.113 42.059 -0.020 0.000 0.111 30 L HN 0.557 nan 8.230 nan 0.000 0.117 31 I N 2.709 123.257 120.570 -0.036 0.000 3.814 31 I HA 0.615 4.785 4.170 0.000 0.000 0.268 31 I C -0.325 175.752 176.117 -0.068 0.000 1.133 31 I CA -0.124 61.147 61.300 -0.047 0.000 1.236 31 I CB 1.412 39.374 38.000 -0.063 0.000 1.379 31 I HN 0.716 nan 8.210 nan 0.000 0.463 32 K N 0.126 120.491 120.400 -0.059 0.000 2.335 32 K HA 0.357 4.677 4.320 0.000 0.000 0.365 32 K C -1.530 175.068 176.600 -0.002 0.000 1.490 32 K CA -0.384 55.812 56.287 -0.153 0.000 1.129 32 K CB -0.290 31.948 32.500 -0.436 0.000 1.406 32 K HN 0.439 nan 8.250 nan 0.000 0.487 33 T N 1.216 115.812 114.554 0.070 0.000 2.944 33 T HA 0.353 4.703 4.350 0.000 0.000 0.284 33 T C -0.000 174.846 174.700 0.243 0.000 1.010 33 T CA -0.587 61.675 62.100 0.270 0.000 1.025 33 T CB 0.894 69.890 68.868 0.213 0.000 1.079 33 T HN 0.592 nan 8.240 nan 0.000 0.516 34 W N 0.384 121.817 121.300 0.222 0.000 2.866 34 W HA 0.135 4.795 4.660 -0.000 0.000 0.258 34 W C 0.648 177.289 176.519 0.203 0.000 1.183 34 W CA -0.256 57.205 57.345 0.193 0.000 1.451 34 W CB 0.318 29.834 29.460 0.094 0.000 0.959 34 W HN 0.411 nan 8.180 nan 0.000 0.622 35 S N 2.515 118.494 115.700 0.465 0.000 3.517 35 S HA 0.011 4.481 4.470 0.000 0.000 0.284 35 S C 1.332 176.060 174.600 0.213 0.000 1.260 35 S CA -0.077 58.319 58.200 0.326 0.000 0.975 35 S CB -0.274 63.148 63.200 0.370 0.000 1.540 35 S HN 0.218 nan 8.310 nan 0.000 0.506 36 R N 2.144 122.747 120.500 0.173 0.000 2.339 36 R HA 0.065 4.405 4.340 0.000 0.000 0.199 36 R C 1.035 177.400 176.300 0.108 0.000 1.018 36 R CA 0.194 56.372 56.100 0.130 0.000 1.036 36 R CB -0.119 30.245 30.300 0.106 0.000 0.899 36 R HN 0.301 nan 8.270 nan 0.000 0.473 37 R N 1.564 122.119 120.500 0.092 0.000 2.115 37 R HA -0.010 4.330 4.340 0.000 0.000 0.230 37 R C 1.028 177.356 176.300 0.046 0.000 1.111 37 R CA 1.005 57.111 56.100 0.010 0.000 0.976 37 R CB -0.469 29.779 30.300 -0.087 0.000 0.870 37 R HN 0.373 nan 8.270 nan 0.000 0.445 38 S N 1.029 116.820 115.700 0.151 0.000 2.568 38 S HA 0.073 4.543 4.470 0.000 0.000 0.282 38 S C 0.149 174.850 174.600 0.168 0.000 1.338 38 S CA -0.325 58.012 58.200 0.228 0.000 1.045 38 S CB 0.922 64.222 63.200 0.166 0.000 0.873 38 S HN 0.054 nan 8.310 nan 0.000 0.516 39 T N 2.798 117.458 114.554 0.178 0.000 2.837 39 T HA 0.397 4.747 4.350 0.000 0.000 0.285 39 T C 0.378 175.128 174.700 0.084 0.000 0.984 39 T CA -0.538 61.640 62.100 0.129 0.000 1.049 39 T CB 0.371 69.312 68.868 0.122 0.000 0.947 39 T HN 0.571 nan 8.240 nan 0.000 0.472 40 I N 3.706 124.319 120.570 0.071 0.000 2.496 40 I HA 0.294 4.464 4.170 0.000 0.000 0.285 40 I C 0.323 176.452 176.117 0.020 0.000 1.080 40 I CA -0.187 61.129 61.300 0.027 0.000 1.404 40 I CB 0.659 38.652 38.000 -0.011 0.000 1.403 40 I HN 0.378 nan 8.210 nan 0.000 0.539 41 V N 4.134 124.056 119.914 0.013 0.000 3.040 41 V HA 0.509 4.629 4.120 0.000 0.000 0.312 41 V C -2.300 173.803 176.094 0.014 0.000 1.115 41 V CA -1.883 60.423 62.300 0.009 0.000 0.998 41 V CB 1.208 33.034 31.823 0.005 0.000 1.042 41 V HN 0.451 nan 8.190 nan 0.000 0.433 42 P HA -0.336 nan 4.420 nan 0.000 0.222 42 P C 1.638 178.960 177.300 0.036 0.000 0.821 42 P CA 2.850 65.960 63.100 0.017 0.000 1.062 42 P CB -0.101 31.605 31.700 0.011 0.000 0.720 43 E N -0.381 119.843 120.200 0.040 0.000 2.330 43 E HA -0.324 4.026 4.350 0.000 0.000 0.239 43 E C 1.827 178.514 176.600 0.146 0.000 1.097 43 E CA 2.253 58.696 56.400 0.072 0.000 1.031 43 E CB -1.796 27.938 29.700 0.058 0.000 0.885 43 E HN 0.346 nan 8.360 nan 0.000 0.479 44 M N 1.021 120.695 119.600 0.124 0.000 2.255 44 M HA -0.117 4.363 4.480 0.000 0.000 0.259 44 M C 0.912 177.336 176.300 0.207 0.000 1.071 44 M CA 0.873 56.275 55.300 0.170 0.000 1.074 44 M CB -0.414 32.219 32.600 0.055 0.000 1.384 44 M HN -0.080 nan 8.290 nan 0.000 0.415 45 V N 0.590 120.571 119.914 0.112 0.000 3.388 45 V HA -0.071 4.049 4.120 0.000 0.000 0.301 45 V C 1.660 177.800 176.094 0.076 0.000 1.160 45 V CA 1.198 63.547 62.300 0.081 0.000 1.277 45 V CB -0.243 31.602 31.823 0.038 0.000 1.018 45 V HN 0.771 nan 8.190 nan 0.000 0.504 46 G N 0.650 109.543 108.800 0.155 0.000 2.284 46 G HA2 -0.283 3.677 3.960 0.000 0.000 0.268 46 G HA3 -0.283 3.677 3.960 0.000 0.000 0.268 46 G C 0.398 175.293 174.900 -0.008 0.000 0.980 46 G CA 0.807 46.008 45.100 0.168 0.000 0.631 46 G HN 0.814 nan 8.290 nan 0.000 0.548 47 H N 0.120 119.235 119.070 0.075 0.000 2.534 47 H HA 0.525 5.081 4.556 0.000 0.000 0.364 47 H C -0.009 175.286 175.328 -0.056 0.000 1.328 47 H CA 0.984 57.018 56.048 -0.023 0.000 1.415 47 H CB 0.929 30.687 29.762 -0.006 0.000 1.573 47 H HN 0.107 nan 8.280 nan 0.000 0.601 48 T N 2.704 117.313 114.554 0.092 0.000 3.009 48 T HA 0.377 4.727 4.350 0.000 0.000 0.346 48 T C 0.459 175.173 174.700 0.023 0.000 1.092 48 T CA -0.464 61.638 62.100 0.003 0.000 1.080 48 T CB 0.001 68.812 68.868 -0.094 0.000 1.037 48 T HN 0.270 nan 8.240 nan 0.000 0.487 49 I N 2.064 122.651 120.570 0.028 0.000 2.488 49 I HA 0.697 4.867 4.170 0.000 0.000 0.299 49 I C 0.465 176.593 176.117 0.017 0.000 0.984 49 I CA -1.163 60.139 61.300 0.003 0.000 1.250 49 I CB 1.425 39.421 38.000 -0.006 0.000 1.389 49 I HN 0.534 nan 8.210 nan 0.000 0.488 50 A N 5.883 128.708 122.820 0.008 0.000 2.271 50 A HA 0.709 5.029 4.320 0.000 0.000 0.317 50 A C -0.530 177.103 177.584 0.082 0.000 1.245 50 A CA -0.458 51.603 52.037 0.040 0.000 0.857 50 A CB 0.767 19.765 19.000 -0.003 0.000 1.175 50 A HN 0.448 nan 8.150 nan 0.000 0.512 51 V N 1.975 121.946 119.914 0.095 0.000 2.732 51 V HA 0.320 4.440 4.120 0.000 0.000 0.310 51 V C -0.611 175.498 176.094 0.026 0.000 1.053 51 V CA -0.720 61.623 62.300 0.072 0.000 0.957 51 V CB 1.503 33.369 31.823 0.072 0.000 1.018 51 V HN 0.773 nan 8.190 nan 0.000 0.452 52 Y N 2.146 122.262 120.300 -0.307 0.000 2.313 52 Y HA 0.326 4.876 4.550 -0.000 0.000 0.332 52 Y C 1.300 177.041 175.900 -0.265 0.000 1.071 52 Y CA -0.884 56.897 58.100 -0.532 0.000 1.169 52 Y CB 1.101 39.054 38.460 -0.844 0.000 1.192 52 Y HN 0.716 nan 8.280 nan 0.000 0.487 53 N N 2.444 120.817 118.700 -0.546 0.000 2.333 53 N HA 0.093 4.833 4.740 0.000 0.000 0.178 53 N C 0.760 175.957 175.510 -0.522 0.000 1.018 53 N CA 0.674 53.484 53.050 -0.400 0.000 0.882 53 N CB 0.273 38.567 38.487 -0.322 0.000 0.984 53 N HN 0.939 nan 8.380 nan 0.000 0.434 54 G N 0.729 108.858 108.800 -1.120 0.000 2.273 54 G HA2 -0.159 3.801 3.960 0.000 0.000 0.162 54 G HA3 -0.159 3.801 3.960 0.000 0.000 0.162 54 G C 0.590 174.961 174.900 -0.882 0.000 1.006 54 G CA 0.172 44.759 45.100 -0.855 0.000 0.704 54 G HN 0.283 nan 8.290 nan 0.000 0.487 55 K N -1.320 118.438 120.400 -1.069 0.000 2.826 55 K HA 0.259 4.579 4.320 0.000 0.000 0.195 55 K C 0.099 176.526 176.600 -0.288 0.000 1.516 55 K CA 0.186 56.194 56.287 -0.466 0.000 1.213 55 K CB 0.329 32.684 32.500 -0.241 0.000 1.762 55 K HN 0.204 nan 8.250 nan 0.000 0.583 56 Q N -0.054 119.524 119.800 -0.369 0.000 2.633 56 Q HA 0.310 4.650 4.340 0.000 0.000 0.292 56 Q C -1.068 174.849 176.000 -0.138 0.000 1.089 56 Q CA -0.564 55.177 55.803 -0.102 0.000 0.811 56 Q CB 1.410 30.116 28.738 -0.053 0.000 1.472 56 Q HN 0.259 nan 8.270 nan 0.000 0.464 57 H N 0.916 120.036 119.070 0.083 0.000 2.718 57 H HA 0.350 4.906 4.556 0.000 0.000 0.295 57 H C -0.527 174.798 175.328 -0.004 0.000 1.051 57 H CA -0.292 55.762 56.048 0.010 0.000 1.260 57 H CB 0.881 30.608 29.762 -0.058 0.000 1.403 57 H HN 0.280 nan 8.280 nan 0.000 0.488 58 V N 2.816 122.781 119.914 0.086 0.000 2.465 58 V HA 0.381 4.501 4.120 0.000 0.000 0.279 58 V C -2.355 173.782 176.094 0.072 0.000 1.045 58 V CA -2.345 59.995 62.300 0.066 0.000 0.938 58 V CB 1.549 33.398 31.823 0.043 0.000 0.986 58 V HN 0.461 nan 8.190 nan 0.000 0.467 59 P HA 0.189 nan 4.420 nan 0.000 0.275 59 P C -0.488 176.858 177.300 0.076 0.000 1.276 59 P CA 0.085 63.219 63.100 0.056 0.000 0.782 59 P CB 1.149 32.875 31.700 0.043 0.000 0.851 60 V N 6.085 126.044 119.914 0.075 0.000 2.257 60 V HA 0.115 4.235 4.120 0.000 0.000 0.269 60 V C 0.390 176.551 176.094 0.112 0.000 1.040 60 V CA -0.921 61.429 62.300 0.083 0.000 0.813 60 V CB 0.095 31.941 31.823 0.039 0.000 1.065 60 V HN 0.508 nan 8.190 nan 0.000 0.457 61 Y N 5.862 126.154 120.300 -0.014 0.000 2.730 61 Y HA 0.178 4.728 4.550 0.000 0.000 0.357 61 Y C 0.643 176.507 175.900 -0.060 0.000 1.167 61 Y CA -0.923 57.166 58.100 -0.019 0.000 1.579 61 Y CB 0.439 38.899 38.460 -0.001 0.000 1.262 61 Y HN 0.675 nan 8.280 nan 0.000 0.510 62 I N 6.486 127.212 120.570 0.259 0.000 2.683 62 I HA 0.055 4.225 4.170 0.000 0.000 0.286 62 I C -0.603 175.511 176.117 -0.005 0.000 1.175 62 I CA 0.795 62.103 61.300 0.012 0.000 1.429 62 I CB 0.707 38.712 38.000 0.010 0.000 1.371 62 I HN 0.509 nan 8.210 nan 0.000 0.569 63 T N 5.719 120.193 114.554 -0.132 0.000 2.906 63 T HA 0.217 4.567 4.350 0.000 0.000 0.295 63 T C 0.639 175.300 174.700 -0.064 0.000 1.061 63 T CA -0.188 61.822 62.100 -0.150 0.000 1.000 63 T CB 1.698 70.405 68.868 -0.269 0.000 1.103 63 T HN 0.680 nan 8.240 nan 0.000 0.486 64 E N 2.660 122.833 120.200 -0.044 0.000 2.136 64 E HA -0.302 4.048 4.350 0.000 0.000 0.208 64 E C 1.725 178.325 176.600 0.000 0.000 1.035 64 E CA 2.821 59.211 56.400 -0.016 0.000 0.838 64 E CB -0.312 29.379 29.700 -0.015 0.000 0.748 64 E HN 0.701 nan 8.360 nan 0.000 0.459 65 N N 0.478 119.179 118.700 0.003 0.000 2.094 65 N HA -0.244 4.496 4.740 0.000 0.000 0.191 65 N C 1.736 177.314 175.510 0.113 0.000 1.023 65 N CA 2.184 55.260 53.050 0.043 0.000 0.857 65 N CB -0.879 37.629 38.487 0.035 0.000 1.013 65 N HN 0.548 nan 8.380 nan 0.000 0.426 66 M N -1.072 118.602 119.600 0.124 0.000 2.631 66 M HA 0.365 4.845 4.480 0.000 0.000 0.241 66 M C -0.800 175.600 176.300 0.166 0.000 1.255 66 M CA -0.295 55.174 55.300 0.283 0.000 0.983 66 M CB 0.230 32.973 32.600 0.239 0.000 1.580 66 M HN -0.224 nan 8.290 nan 0.000 0.464 67 V N 2.026 121.973 119.914 0.056 0.000 2.530 67 V HA 0.600 4.720 4.120 0.000 0.000 0.282 67 V C 1.143 177.207 176.094 -0.051 0.000 1.048 67 V CA 0.849 63.151 62.300 0.003 0.000 0.997 67 V CB 0.505 32.323 31.823 -0.007 0.000 0.987 67 V HN 0.880 nan 8.190 nan 0.000 0.477 68 G N 3.414 112.194 108.800 -0.033 0.000 2.424 68 G HA2 -0.165 3.795 3.960 0.000 0.000 0.207 68 G HA3 -0.165 3.795 3.960 0.000 0.000 0.207 68 G C 0.245 175.124 174.900 -0.035 0.000 1.061 68 G CA -0.296 44.756 45.100 -0.080 0.000 0.657 68 G HN 0.662 nan 8.290 nan 0.000 0.508 69 H N 1.743 120.906 119.070 0.156 0.000 2.790 69 H HA 0.454 5.010 4.556 0.000 0.000 0.358 69 H C 0.595 176.076 175.328 0.256 0.000 1.103 69 H CA 0.341 56.522 56.048 0.222 0.000 1.426 69 H CB 0.863 30.846 29.762 0.370 0.000 1.424 69 H HN 0.205 nan 8.280 nan 0.000 0.599 70 K N 1.661 122.269 120.400 0.345 0.000 2.295 70 K HA 0.060 4.380 4.320 0.000 0.000 0.270 70 K C 1.496 178.320 176.600 0.374 0.000 1.011 70 K CA -0.277 56.167 56.287 0.262 0.000 0.953 70 K CB 0.458 33.058 32.500 0.166 0.000 0.956 70 K HN 0.419 nan 8.250 nan 0.000 0.477 71 L N 1.196 122.572 121.223 0.256 0.000 2.012 71 L HA -0.192 4.148 4.340 0.000 0.000 0.210 71 L C 2.136 179.213 176.870 0.344 0.000 1.073 71 L CA 1.928 56.925 54.840 0.260 0.000 0.748 71 L CB -0.573 41.562 42.059 0.126 0.000 0.891 71 L HN 1.008 nan 8.230 nan 0.000 0.431 72 G N -0.766 108.157 108.800 0.206 0.000 2.549 72 G HA2 -0.259 3.701 3.960 0.000 0.000 0.222 72 G HA3 -0.259 3.701 3.960 0.000 0.000 0.222 72 G C 1.343 176.300 174.900 0.096 0.000 1.100 72 G CA 0.648 45.826 45.100 0.131 0.000 0.739 72 G HN 0.480 nan 8.290 nan 0.000 0.577 73 E N -0.750 119.517 120.200 0.112 0.000 2.478 73 E HA 0.029 4.379 4.350 0.000 0.000 0.198 73 E C 0.774 177.103 176.600 -0.451 0.000 1.046 73 E CA 0.227 56.507 56.400 -0.200 0.000 0.870 73 E CB -0.029 29.453 29.700 -0.364 0.000 0.818 73 E HN 0.622 nan 8.360 nan 0.000 0.527 74 F N -0.534 119.410 119.950 -0.009 0.000 2.706 74 F HA 0.332 4.859 4.527 -0.000 0.000 0.313 74 F C 0.565 176.360 175.800 -0.007 0.000 1.096 74 F CA -0.415 57.580 58.000 -0.008 0.000 1.219 74 F CB 0.921 39.928 39.000 0.012 0.000 1.051 74 F HN -0.193 nan 8.300 nan 0.000 0.568 75 A N 2.456 125.352 122.820 0.126 0.000 2.536 75 A HA 0.532 4.852 4.320 0.000 0.000 0.329 75 A C -2.421 175.161 177.584 -0.003 0.000 1.321 75 A CA -1.466 50.605 52.037 0.057 0.000 0.804 75 A CB -0.253 18.777 19.000 0.050 0.000 1.126 75 A HN -0.099 nan 8.150 nan 0.000 0.480 76 P HA 0.053 nan 4.420 nan 0.000 0.265 76 P C 0.490 177.760 177.300 -0.051 0.000 1.187 76 P CA 0.439 63.514 63.100 -0.041 0.000 0.766 76 P CB 1.059 32.737 31.700 -0.037 0.000 0.820 77 T N 1.959 116.481 114.554 -0.052 0.000 2.914 77 T HA 0.057 4.407 4.350 0.000 0.000 0.240 77 T C 0.950 175.617 174.700 -0.054 0.000 1.025 77 T CA 0.376 62.437 62.100 -0.065 0.000 1.198 77 T CB -0.097 68.739 68.868 -0.054 0.000 0.892 77 T HN 0.414 nan 8.240 nan 0.000 0.417 78 R N 1.742 122.225 120.500 -0.030 0.000 2.679 78 R HA 0.391 4.731 4.340 0.000 0.000 0.269 78 R C -0.400 175.904 176.300 0.007 0.000 1.076 78 R CA 0.159 56.254 56.100 -0.009 0.000 1.160 78 R CB 0.191 30.500 30.300 0.016 0.000 1.054 78 R HN 0.150 nan 8.270 nan 0.000 0.507 79 T N 1.864 116.428 114.554 0.017 0.000 3.427 79 T HA 0.104 4.454 4.350 0.000 0.000 0.306 79 T C -0.786 173.958 174.700 0.074 0.000 1.733 79 T CA -0.423 61.695 62.100 0.030 0.000 1.599 79 T CB -0.425 68.440 68.868 -0.004 0.000 0.964 79 T HN 0.441 nan 8.240 nan 0.000 0.701 80 Y N 1.756 122.033 120.300 -0.038 0.000 2.304 80 Y HA 0.439 4.989 4.550 0.000 0.000 0.327 80 Y C 1.239 177.121 175.900 -0.031 0.000 1.209 80 Y CA -0.615 57.461 58.100 -0.039 0.000 1.299 80 Y CB 0.785 39.237 38.460 -0.013 0.000 1.249 80 Y HN 0.273 nan 8.280 nan 0.000 0.519 81 R N 1.953 122.695 120.500 0.404 0.000 2.702 81 R HA 0.240 4.580 4.340 0.000 0.000 0.223 81 R C 0.612 177.095 176.300 0.305 0.000 0.953 81 R CA 0.786 57.064 56.100 0.296 0.000 1.068 81 R CB 0.863 31.213 30.300 0.085 0.000 1.600 81 R HN 0.970 nan 8.270 nan 0.000 0.602 82 G N -1.766 107.123 108.800 0.149 0.000 4.452 82 G HA2 0.033 3.993 3.960 0.000 0.000 0.157 82 G HA3 0.033 3.993 3.960 0.000 0.000 0.157 82 G C -0.022 174.949 174.900 0.119 0.000 0.823 82 G CA 0.412 45.632 45.100 0.200 0.000 0.808 82 G HN 0.357 nan 8.290 nan 0.000 0.443 83 H N -0.435 118.512 119.070 -0.205 0.000 5.111 83 H HA -0.301 4.255 4.556 0.000 0.000 0.064 83 H C 2.126 177.415 175.328 -0.065 0.000 0.552 83 H CA 2.859 58.814 56.048 -0.154 0.000 1.021 83 H CB -1.070 28.644 29.762 -0.081 0.000 0.485 83 H HN 0.732 nan 8.280 nan 0.000 0.760 84 G N -0.106 108.763 108.800 0.116 0.000 3.078 84 G HA2 0.137 4.097 3.960 0.000 0.000 0.163 84 G HA3 0.137 4.097 3.960 0.000 0.000 0.163 84 G C 0.568 175.482 174.900 0.024 0.000 1.894 84 G CA 0.690 45.828 45.100 0.064 0.000 0.951 84 G HN 0.404 nan 8.290 nan 0.000 0.446 85 K N 1.230 121.643 120.400 0.023 0.000 2.592 85 K HA 0.122 4.442 4.320 0.000 0.000 0.203 85 K C -0.220 176.387 176.600 0.012 0.000 1.070 85 K CA 0.250 56.542 56.287 0.009 0.000 1.062 85 K CB -0.107 32.398 32.500 0.007 0.000 0.814 85 K HN 0.773 nan 8.250 nan 0.000 0.502 86 E N 0.356 120.571 120.200 0.025 0.000 3.055 86 E HA -0.255 4.095 4.350 0.000 0.000 0.241 86 E C -0.767 175.847 176.600 0.023 0.000 2.002 86 E CA 0.982 57.400 56.400 0.031 0.000 0.930 86 E CB -1.563 28.151 29.700 0.025 0.000 0.925 86 E HN 0.484 nan 8.360 nan 0.000 0.337 87 A N 2.987 125.822 122.820 0.025 0.000 3.865 87 A HA 0.772 5.092 4.320 0.000 0.000 0.150 87 A C 0.181 177.776 177.584 0.018 0.000 0.996 87 A CA 0.665 52.713 52.037 0.018 0.000 1.746 87 A CB 0.506 19.514 19.000 0.014 0.000 2.443 87 A HN 1.142 nan 8.150 nan 0.000 1.021 88 K N 0.000 120.409 120.400 0.014 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.294 56.287 0.012 0.000 0.838 88 K CB 0.000 32.508 32.500 0.014 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543