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 3i8h_1_V DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR GHGKEAKA 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 0.000 177.315 177.300 0.025 0.000 1.155 2 P CA 0.000 63.114 63.100 0.023 0.000 0.800 2 P CB 0.000 31.709 31.700 0.015 0.000 0.726 3 R N 0.043 120.553 120.500 0.018 0.000 3.307 3 R HA 0.203 4.543 4.340 0.000 0.000 0.182 3 R C -0.396 175.919 176.300 0.024 0.000 1.196 3 R CA 1.274 57.383 56.100 0.015 0.000 0.910 3 R CB -1.625 28.681 30.300 0.010 0.000 1.919 3 R HN 0.801 nan 8.270 nan 0.000 0.226 4 S N -0.619 115.093 115.700 0.020 0.000 2.647 4 S HA 0.499 4.969 4.470 0.000 0.000 0.276 4 S C -1.391 173.231 174.600 0.037 0.000 1.184 4 S CA -0.584 57.637 58.200 0.035 0.000 1.025 4 S CB 0.744 63.968 63.200 0.040 0.000 1.238 4 S HN 1.245 nan 8.310 nan 0.000 0.472 5 L N -3.256 118.012 121.223 0.075 0.000 2.699 5 L HA 0.589 4.929 4.340 0.000 0.000 0.329 5 L C -0.698 176.288 176.870 0.194 0.000 1.244 5 L CA -0.583 54.331 54.840 0.125 0.000 0.762 5 L CB -1.521 40.603 42.059 0.108 0.000 1.042 5 L HN 0.586 nan 8.230 nan 0.000 0.522 6 K N 2.662 123.134 120.400 0.121 0.000 2.584 6 K HA 0.138 4.458 4.320 0.000 0.000 0.277 6 K C 0.722 177.372 176.600 0.083 0.000 0.960 6 K CA 1.139 57.483 56.287 0.095 0.000 0.975 6 K CB 0.160 32.690 32.500 0.050 0.000 0.885 6 K HN 0.487 nan 8.250 nan 0.000 0.515 7 K N 0.522 120.935 120.400 0.022 0.000 6.195 7 K HA -0.209 4.111 4.320 0.000 0.000 0.682 7 K C 0.193 176.676 176.600 -0.194 0.000 1.565 7 K CA 0.945 57.202 56.287 -0.051 0.000 1.637 7 K CB -1.536 30.951 32.500 -0.022 0.000 1.930 7 K HN 0.957 nan 8.250 nan 0.000 0.344 8 G N 1.057 109.661 108.800 -0.327 0.000 3.709 8 G HA2 -0.116 3.844 3.960 0.000 0.000 0.196 8 G HA3 -0.116 3.844 3.960 0.000 0.000 0.196 8 G C 0.066 174.558 174.900 -0.681 0.000 1.177 8 G CA -0.112 44.574 45.100 -0.690 0.000 0.906 8 G HN 1.301 nan 8.290 nan 0.000 0.416 9 V N 1.763 121.397 119.914 -0.468 0.000 4.156 9 V HA -0.156 3.964 4.120 0.000 0.000 0.472 9 V C -0.527 175.568 176.094 0.002 0.000 0.683 9 V CA 1.399 63.705 62.300 0.010 0.000 1.888 9 V CB -0.960 30.863 31.823 -0.000 0.000 2.269 9 V HN 1.030 nan 8.190 nan 0.000 0.499 10 F N 4.644 124.602 119.950 0.013 0.000 2.325 10 F HA 0.672 5.199 4.527 -0.000 0.000 0.369 10 F C 0.136 175.944 175.800 0.014 0.000 1.095 10 F CA -1.409 56.597 58.000 0.010 0.000 1.082 10 F CB 1.223 40.230 39.000 0.011 0.000 1.289 10 F HN 0.260 nan 8.300 nan 0.000 0.462 11 V N 3.051 123.072 119.914 0.177 0.000 2.547 11 V HA 0.459 4.579 4.120 0.000 0.000 0.299 11 V C -0.012 176.114 176.094 0.054 0.000 1.040 11 V CA -0.382 61.982 62.300 0.107 0.000 0.913 11 V CB 1.639 33.506 31.823 0.074 0.000 0.992 11 V HN 0.663 nan 8.190 nan 0.000 0.449 12 D N 2.793 123.209 120.400 0.026 0.000 2.312 12 D HA 0.142 4.782 4.640 0.000 0.000 0.244 12 D C 0.494 176.712 176.300 -0.137 0.000 1.328 12 D CA 0.501 54.441 54.000 -0.100 0.000 0.965 12 D CB 0.442 41.151 40.800 -0.151 0.000 1.140 12 D HN 0.706 nan 8.370 nan 0.000 0.523 13 D N -1.748 118.476 120.400 -0.294 0.000 2.449 13 D HA -0.011 4.629 4.640 0.000 0.000 0.210 13 D C 1.422 177.654 176.300 -0.113 0.000 1.094 13 D CA 0.043 53.944 54.000 -0.164 0.000 0.846 13 D CB 0.134 40.852 40.800 -0.136 0.000 1.003 13 D HN 0.363 nan 8.370 nan 0.000 0.504 14 H N 2.190 121.284 119.070 0.039 0.000 2.257 14 H HA -0.144 4.412 4.556 -0.000 0.000 0.292 14 H C 2.525 177.868 175.328 0.026 0.000 1.075 14 H CA 1.291 57.364 56.048 0.042 0.000 1.212 14 H CB -0.695 29.113 29.762 0.076 0.000 1.354 14 H HN 0.239 nan 8.280 nan 0.000 0.497 15 L N -0.870 120.450 121.223 0.161 0.000 2.068 15 L HA 0.013 4.353 4.340 0.000 0.000 0.204 15 L C 2.626 179.504 176.870 0.014 0.000 1.076 15 L CA 0.802 55.678 54.840 0.059 0.000 0.753 15 L CB -0.946 41.139 42.059 0.042 0.000 0.910 15 L HN 0.025 nan 8.230 nan 0.000 0.439 16 L N 0.629 121.861 121.223 0.015 0.000 2.171 16 L HA -0.257 4.083 4.340 0.000 0.000 0.216 16 L C 2.607 179.479 176.870 0.002 0.000 1.084 16 L CA 1.916 56.759 54.840 0.005 0.000 0.771 16 L CB -0.817 41.242 42.059 -0.001 0.000 0.890 16 L HN 0.505 nan 8.230 nan 0.000 0.437 17 E N -0.534 119.668 120.200 0.003 0.000 2.024 17 E HA -0.214 4.136 4.350 0.000 0.000 0.190 17 E C 2.180 178.783 176.600 0.004 0.000 0.974 17 E CA 0.948 57.351 56.400 0.005 0.000 0.810 17 E CB -0.030 29.675 29.700 0.008 0.000 0.775 17 E HN 0.335 nan 8.360 nan 0.000 0.453 18 K N 0.780 121.183 120.400 0.005 0.000 2.063 18 K HA -0.100 4.220 4.320 0.000 0.000 0.208 18 K C 2.057 178.633 176.600 -0.040 0.000 1.048 18 K CA 1.377 57.658 56.287 -0.010 0.000 0.928 18 K CB -0.662 31.834 32.500 -0.006 0.000 0.713 18 K HN 0.007 nan 8.250 nan 0.000 0.442 19 V N 0.896 120.771 119.914 -0.066 0.000 2.244 19 V HA -0.216 3.904 4.120 0.000 0.000 0.244 19 V C 2.360 178.460 176.094 0.009 0.000 1.042 19 V CA 1.924 64.154 62.300 -0.117 0.000 1.006 19 V CB -0.467 31.282 31.823 -0.123 0.000 0.641 19 V HN 0.286 nan 8.190 nan 0.000 0.446 20 L N -0.027 121.209 121.223 0.023 0.000 2.187 20 L HA -0.236 4.104 4.340 0.000 0.000 0.213 20 L C 2.534 179.426 176.870 0.037 0.000 1.100 20 L CA 1.799 56.663 54.840 0.040 0.000 0.765 20 L CB -0.460 41.614 42.059 0.024 0.000 0.904 20 L HN 0.481 nan 8.230 nan 0.000 0.437 21 E N -0.125 120.089 120.200 0.023 0.000 2.347 21 E HA -0.175 4.175 4.350 0.000 0.000 0.196 21 E C 1.595 178.215 176.600 0.033 0.000 1.008 21 E CA 0.590 57.003 56.400 0.021 0.000 0.852 21 E CB 0.295 30.002 29.700 0.012 0.000 0.783 21 E HN 0.321 nan 8.360 nan 0.000 0.505 22 L N 0.233 121.487 121.223 0.051 0.000 2.693 22 L HA 0.190 4.530 4.340 0.000 0.000 0.235 22 L C 1.211 178.158 176.870 0.128 0.000 1.127 22 L CA 0.411 55.302 54.840 0.085 0.000 0.914 22 L CB 0.027 42.140 42.059 0.091 0.000 1.193 22 L HN 0.079 nan 8.230 nan 0.000 0.502 23 N N -0.236 118.538 118.700 0.122 0.000 2.216 23 N HA 0.014 4.754 4.740 0.000 0.000 0.183 23 N C 1.011 176.549 175.510 0.047 0.000 1.017 23 N CA 0.668 53.775 53.050 0.095 0.000 0.861 23 N CB 0.250 38.786 38.487 0.083 0.000 0.986 23 N HN 0.301 nan 8.380 nan 0.000 0.428 24 A N 0.975 123.820 122.820 0.042 0.000 2.257 24 A HA 0.367 4.687 4.320 0.000 0.000 0.290 24 A C 0.894 178.496 177.584 0.029 0.000 1.201 24 A CA -0.209 51.844 52.037 0.027 0.000 0.863 24 A CB 0.368 19.381 19.000 0.022 0.000 1.256 24 A HN 0.213 nan 8.150 nan 0.000 0.506 25 K N -1.795 118.618 120.400 0.021 0.000 3.426 25 K HA -0.158 4.162 4.320 0.000 0.000 0.315 25 K C 0.676 177.289 176.600 0.022 0.000 1.293 25 K CA 1.904 58.203 56.287 0.020 0.000 0.955 25 K CB -2.158 30.357 32.500 0.024 0.000 1.238 25 K HN 2.480 nan 8.250 nan 0.000 0.441 26 G N 0.469 109.281 108.800 0.020 0.000 2.089 26 G HA2 -0.205 3.755 3.960 0.000 0.000 0.250 26 G HA3 -0.205 3.755 3.960 0.000 0.000 0.250 26 G C -0.152 174.756 174.900 0.013 0.000 0.772 26 G CA 1.616 46.724 45.100 0.012 0.000 1.141 26 G HN 0.638 nan 8.290 nan 0.000 0.356 27 E N -0.611 119.605 120.200 0.027 0.000 2.299 27 E HA 0.523 4.873 4.350 0.000 0.000 0.260 27 E C -0.827 175.818 176.600 0.076 0.000 1.288 27 E CA -1.020 55.398 56.400 0.030 0.000 0.904 27 E CB 0.968 30.685 29.700 0.029 0.000 1.562 27 E HN 0.419 nan 8.360 nan 0.000 0.462 28 K N 0.827 121.275 120.400 0.080 0.000 2.550 28 K HA 0.654 4.974 4.320 0.000 0.000 0.252 28 K C -1.297 175.362 176.600 0.097 0.000 0.943 28 K CA -0.870 55.511 56.287 0.157 0.000 0.806 28 K CB 2.763 35.366 32.500 0.171 0.000 1.289 28 K HN 0.561 nan 8.250 nan 0.000 0.435 29 R N 0.910 121.459 120.500 0.082 0.000 2.912 29 R HA 0.533 4.873 4.340 0.000 0.000 0.262 29 R C 0.540 176.851 176.300 0.019 0.000 1.057 29 R CA -1.201 54.922 56.100 0.037 0.000 0.981 29 R CB 0.340 30.651 30.300 0.018 0.000 1.201 29 R HN 0.511 nan 8.270 nan 0.000 0.484 30 L N -0.068 121.155 121.223 0.000 0.000 2.498 30 L HA 0.262 4.602 4.340 0.000 0.000 0.293 30 L C 0.063 176.903 176.870 -0.049 0.000 1.271 30 L CA 0.162 54.988 54.840 -0.022 0.000 0.831 30 L CB -0.393 41.647 42.059 -0.033 0.000 1.091 30 L HN 0.909 nan 8.230 nan 0.000 0.535 31 I N 0.514 121.038 120.570 -0.076 0.000 2.602 31 I HA 0.269 4.439 4.170 0.000 0.000 0.274 31 I C -0.602 175.435 176.117 -0.134 0.000 1.191 31 I CA -0.446 60.796 61.300 -0.096 0.000 1.068 31 I CB 0.532 38.465 38.000 -0.111 0.000 1.274 31 I HN 0.752 nan 8.210 nan 0.000 0.485 32 K N 4.697 124.979 120.400 -0.196 0.000 2.322 32 K HA 0.482 4.801 4.320 0.000 0.000 0.283 32 K C -0.124 176.290 176.600 -0.310 0.000 1.042 32 K CA -0.015 56.028 56.287 -0.407 0.000 0.958 32 K CB 1.518 33.661 32.500 -0.595 0.000 0.984 32 K HN 0.489 nan 8.250 nan 0.000 0.473 33 T N 0.879 115.216 114.554 -0.362 0.000 2.787 33 T HA 0.401 4.751 4.350 0.000 0.000 0.297 33 T C -0.976 173.630 174.700 -0.157 0.000 1.221 33 T CA -0.704 61.344 62.100 -0.087 0.000 1.006 33 T CB 0.832 69.726 68.868 0.044 0.000 1.328 33 T HN 0.750 nan 8.240 nan 0.000 0.509 34 W N 0.941 122.255 121.300 0.023 0.000 2.304 34 W HA 0.284 4.944 4.660 0.000 0.000 0.326 34 W C 0.950 177.508 176.519 0.064 0.000 0.920 34 W CA -0.455 56.924 57.345 0.057 0.000 1.518 34 W CB 0.546 29.979 29.460 -0.045 0.000 1.112 34 W HN 0.592 nan 8.180 nan 0.000 0.528 35 S N 2.256 118.120 115.700 0.274 0.000 3.965 35 S HA 0.111 4.581 4.470 0.000 0.000 0.195 35 S C 1.357 176.071 174.600 0.189 0.000 1.449 35 S CA -0.422 57.940 58.200 0.270 0.000 0.965 35 S CB -0.297 63.146 63.200 0.404 0.000 1.459 35 S HN 0.318 nan 8.310 nan 0.000 0.476 36 R N 1.538 122.135 120.500 0.163 0.000 2.313 36 R HA 0.087 4.427 4.340 0.000 0.000 0.199 36 R C 1.579 177.944 176.300 0.109 0.000 0.958 36 R CA 0.304 56.478 56.100 0.124 0.000 1.047 36 R CB -0.290 30.070 30.300 0.101 0.000 0.955 36 R HN 0.486 nan 8.270 nan 0.000 0.481 37 R N 0.949 121.518 120.500 0.115 0.000 2.210 37 R HA 0.084 4.424 4.340 0.000 0.000 0.203 37 R C 0.678 177.025 176.300 0.079 0.000 1.010 37 R CA 0.573 56.721 56.100 0.082 0.000 1.008 37 R CB -0.061 30.286 30.300 0.078 0.000 0.923 37 R HN 0.153 nan 8.270 nan 0.000 0.469 38 S N 0.467 116.232 115.700 0.109 0.000 2.585 38 S HA 0.184 4.654 4.470 0.000 0.000 0.273 38 S C 0.352 175.018 174.600 0.110 0.000 1.339 38 S CA -0.624 57.642 58.200 0.109 0.000 1.028 38 S CB 1.355 64.624 63.200 0.115 0.000 0.906 38 S HN 0.177 nan 8.310 nan 0.000 0.528 39 T N 1.768 116.391 114.554 0.115 0.000 3.568 39 T HA 0.384 4.734 4.350 0.000 0.000 0.406 39 T C 0.326 175.085 174.700 0.099 0.000 1.191 39 T CA -0.245 61.923 62.100 0.113 0.000 1.041 39 T CB -0.164 68.776 68.868 0.121 0.000 1.593 39 T HN 0.746 nan 8.240 nan 0.000 0.529 40 I N 0.101 120.719 120.570 0.079 0.000 2.841 40 I HA 0.434 4.604 4.170 0.000 0.000 0.298 40 I C -0.340 175.798 176.117 0.035 0.000 1.304 40 I CA -1.059 60.276 61.300 0.058 0.000 1.019 40 I CB 1.526 39.564 38.000 0.064 0.000 1.282 40 I HN 0.688 nan 8.210 nan 0.000 0.432 41 V N 2.232 122.165 119.914 0.032 0.000 0.855 41 V HA -0.256 3.864 4.120 0.000 0.000 0.100 41 V C -2.162 173.947 176.094 0.025 0.000 0.982 41 V CA 0.763 63.081 62.300 0.030 0.000 3.011 41 V CB -1.962 29.869 31.823 0.014 0.000 0.429 41 V HN 0.815 nan 8.190 nan 0.000 0.116 42 P HA 0.025 nan 4.420 nan 0.000 0.222 42 P C 0.762 178.075 177.300 0.022 0.000 1.153 42 P CA 1.481 64.589 63.100 0.013 0.000 0.798 42 P CB -0.178 31.525 31.700 0.005 0.000 0.796 43 E N 0.367 120.589 120.200 0.036 0.000 2.773 43 E HA 0.046 4.396 4.350 0.000 0.000 0.302 43 E C 0.479 177.158 176.600 0.132 0.000 1.574 43 E CA 0.440 56.874 56.400 0.055 0.000 1.775 43 E CB -0.791 28.942 29.700 0.055 0.000 1.413 43 E HN 0.381 nan 8.360 nan 0.000 0.471 44 M N -0.819 118.855 119.600 0.123 0.000 1.968 44 M HA -0.034 4.446 4.480 0.000 0.000 0.349 44 M C 1.563 177.912 176.300 0.082 0.000 0.870 44 M CA 0.222 55.680 55.300 0.264 0.000 1.157 44 M CB 0.386 33.078 32.600 0.154 0.000 2.210 44 M HN 0.071 nan 8.290 nan 0.000 0.760 45 V N -0.686 119.233 119.914 0.008 0.000 2.947 45 V HA -0.181 3.939 4.120 0.000 0.000 0.271 45 V C 1.355 177.416 176.094 -0.055 0.000 1.180 45 V CA 2.176 64.460 62.300 -0.026 0.000 1.177 45 V CB -1.811 29.996 31.823 -0.027 0.000 0.774 45 V HN 0.605 nan 8.190 nan 0.000 0.524 46 G N -2.597 106.129 108.800 -0.124 0.000 2.815 46 G HA2 0.198 4.158 3.960 0.000 0.000 0.215 46 G HA3 0.198 4.158 3.960 0.000 0.000 0.215 46 G C 0.467 175.299 174.900 -0.114 0.000 1.054 46 G CA -0.215 44.802 45.100 -0.138 0.000 0.832 46 G HN 0.581 nan 8.290 nan 0.000 0.557 47 H N 1.110 120.172 119.070 -0.014 0.000 2.730 47 H HA 0.337 4.893 4.556 0.000 0.000 0.376 47 H C 0.116 175.429 175.328 -0.026 0.000 1.299 47 H CA 1.170 57.208 56.048 -0.017 0.000 1.447 47 H CB 0.974 30.724 29.762 -0.019 0.000 1.493 47 H HN 0.140 nan 8.280 nan 0.000 0.619 48 T N -0.065 114.572 114.554 0.137 0.000 3.038 48 T HA 0.487 4.837 4.350 0.000 0.000 0.344 48 T C 0.197 174.894 174.700 -0.005 0.000 1.054 48 T CA -0.714 61.409 62.100 0.038 0.000 1.092 48 T CB -0.397 68.496 68.868 0.042 0.000 1.031 48 T HN 0.288 nan 8.240 nan 0.000 0.482 49 I N 2.153 122.699 120.570 -0.040 0.000 2.581 49 I HA 0.567 4.737 4.170 0.000 0.000 0.288 49 I C 0.774 176.849 176.117 -0.069 0.000 1.047 49 I CA -1.013 60.250 61.300 -0.061 0.000 1.374 49 I CB 1.203 39.171 38.000 -0.054 0.000 1.423 49 I HN 0.769 nan 8.210 nan 0.000 0.549 50 A N 6.341 129.114 122.820 -0.078 0.000 2.937 50 A HA 0.515 4.835 4.320 0.000 0.000 0.338 50 A C -0.216 177.350 177.584 -0.030 0.000 1.273 50 A CA -0.483 51.515 52.037 -0.065 0.000 0.937 50 A CB -0.277 18.660 19.000 -0.105 0.000 1.133 50 A HN 0.451 nan 8.150 nan 0.000 0.491 51 V N 1.530 121.439 119.914 -0.009 0.000 2.872 51 V HA -0.016 4.104 4.120 0.000 0.000 0.307 51 V C 0.244 176.361 176.094 0.037 0.000 1.072 51 V CA 0.176 62.488 62.300 0.020 0.000 1.148 51 V CB 0.108 31.946 31.823 0.025 0.000 0.954 51 V HN 0.670 nan 8.190 nan 0.000 0.490 52 Y N 4.135 124.326 120.300 -0.183 0.000 2.320 52 Y HA 0.348 4.898 4.550 -0.000 0.000 0.324 52 Y C 1.006 176.795 175.900 -0.185 0.000 1.190 52 Y CA -1.153 56.730 58.100 -0.362 0.000 1.215 52 Y CB 1.305 39.364 38.460 -0.668 0.000 1.221 52 Y HN 0.785 nan 8.280 nan 0.000 0.486 53 N N 1.173 119.433 118.700 -0.732 0.000 2.184 53 N HA 0.262 5.002 4.740 0.000 0.000 0.206 53 N C 0.875 176.042 175.510 -0.571 0.000 1.151 53 N CA 0.450 53.212 53.050 -0.480 0.000 0.878 53 N CB 1.026 39.312 38.487 -0.335 0.000 1.014 53 N HN 0.880 nan 8.380 nan 0.000 0.512 54 G N 0.113 108.226 108.800 -1.143 0.000 2.218 54 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 54 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 54 G C 0.697 175.306 174.900 -0.485 0.000 0.994 54 G CA 0.372 45.152 45.100 -0.535 0.000 0.637 54 G HN 0.476 nan 8.290 nan 0.000 0.505 55 K N 0.034 119.986 120.400 -0.748 0.000 2.493 55 K HA 0.274 4.594 4.320 0.000 0.000 0.201 55 K C 0.757 177.224 176.600 -0.221 0.000 1.355 55 K CA 0.966 57.082 56.287 -0.285 0.000 0.953 55 K CB 0.379 32.770 32.500 -0.182 0.000 1.316 55 K HN 0.630 nan 8.250 nan 0.000 0.522 56 Q N -0.680 118.817 119.800 -0.505 0.000 2.630 56 Q HA 0.242 4.582 4.340 0.000 0.000 0.295 56 Q C -1.416 174.425 176.000 -0.265 0.000 0.944 56 Q CA -0.988 54.711 55.803 -0.173 0.000 0.766 56 Q CB 1.006 29.707 28.738 -0.062 0.000 1.471 56 Q HN 0.054 nan 8.270 nan 0.000 0.416 57 H N 1.333 120.453 119.070 0.083 0.000 2.820 57 H HA 0.298 4.854 4.556 0.000 0.000 0.278 57 H C -0.087 175.209 175.328 -0.053 0.000 1.142 57 H CA -0.166 55.877 56.048 -0.008 0.000 1.346 57 H CB 1.084 30.786 29.762 -0.099 0.000 1.438 57 H HN 0.482 nan 8.280 nan 0.000 0.473 58 V N 3.038 122.958 119.914 0.009 0.000 2.488 58 V HA 0.293 4.413 4.120 0.000 0.000 0.277 58 V C -2.265 173.819 176.094 -0.016 0.000 1.046 58 V CA -2.025 60.271 62.300 -0.006 0.000 0.986 58 V CB 1.171 32.976 31.823 -0.030 0.000 0.989 58 V HN 0.448 nan 8.190 nan 0.000 0.475 59 P HA 0.300 nan 4.420 nan 0.000 0.276 59 P C -0.495 176.719 177.300 -0.144 0.000 1.230 59 P CA 0.047 63.125 63.100 -0.037 0.000 0.776 59 P CB 1.477 33.187 31.700 0.017 0.000 0.888 60 V N 1.918 121.693 119.914 -0.231 0.000 2.531 60 V HA 0.412 4.532 4.120 0.000 0.000 0.301 60 V C -0.524 175.291 176.094 -0.464 0.000 1.034 60 V CA -1.202 60.767 62.300 -0.552 0.000 0.865 60 V CB 0.859 32.434 31.823 -0.412 0.000 0.995 60 V HN 0.365 nan 8.190 nan 0.000 0.424 61 Y N 3.882 124.148 120.300 -0.056 0.000 2.576 61 Y HA 0.593 5.143 4.550 0.000 0.000 0.348 61 Y C 0.261 176.089 175.900 -0.121 0.000 1.212 61 Y CA -1.138 56.924 58.100 -0.062 0.000 1.683 61 Y CB -0.933 37.507 38.460 -0.034 0.000 1.484 61 Y HN 0.497 nan 8.280 nan 0.000 0.477 62 I N 2.693 123.217 120.570 -0.076 0.000 2.813 62 I HA 0.210 4.380 4.170 0.000 0.000 0.287 62 I C 0.663 176.758 176.117 -0.037 0.000 1.196 62 I CA 0.870 62.107 61.300 -0.105 0.000 1.421 62 I CB 0.924 38.893 38.000 -0.051 0.000 1.365 62 I HN 0.846 nan 8.210 nan 0.000 0.591 63 T N 3.064 117.586 114.554 -0.053 0.000 2.770 63 T HA 0.217 4.567 4.350 0.000 0.000 0.323 63 T C 0.560 175.253 174.700 -0.013 0.000 1.683 63 T CA -0.068 62.023 62.100 -0.015 0.000 1.024 63 T CB 0.455 69.332 68.868 0.015 0.000 1.557 63 T HN 0.762 nan 8.240 nan 0.000 0.494 64 E N 2.343 122.542 120.200 -0.001 0.000 2.033 64 E HA -0.282 4.068 4.350 0.000 0.000 0.199 64 E C 1.466 178.075 176.600 0.015 0.000 1.011 64 E CA 2.318 58.720 56.400 0.002 0.000 0.815 64 E CB -0.889 28.813 29.700 0.004 0.000 0.755 64 E HN 0.826 nan 8.360 nan 0.000 0.451 65 N N 1.345 120.069 118.700 0.039 0.000 2.503 65 N HA -0.213 4.527 4.740 0.000 0.000 0.189 65 N C 1.328 176.914 175.510 0.126 0.000 1.048 65 N CA 1.265 54.359 53.050 0.075 0.000 0.905 65 N CB -0.550 37.993 38.487 0.093 0.000 0.951 65 N HN 0.442 nan 8.380 nan 0.000 0.446 66 M N -1.993 117.669 119.600 0.102 0.000 2.963 66 M HA 0.382 4.862 4.480 0.000 0.000 0.350 66 M C -0.196 176.118 176.300 0.024 0.000 1.253 66 M CA -0.489 54.932 55.300 0.201 0.000 0.856 66 M CB 1.249 33.933 32.600 0.140 0.000 1.356 66 M HN -0.158 nan 8.290 nan 0.000 0.510 67 V N 0.269 120.143 119.914 -0.067 0.000 3.506 67 V HA 0.151 4.271 4.120 0.000 0.000 0.263 67 V C 2.102 178.133 176.094 -0.105 0.000 1.203 67 V CA 1.736 63.996 62.300 -0.065 0.000 1.133 67 V CB 0.168 31.967 31.823 -0.040 0.000 0.802 67 V HN 0.811 nan 8.190 nan 0.000 0.459 68 G N -1.215 107.419 108.800 -0.277 0.000 2.545 68 G HA2 0.001 3.961 3.960 0.000 0.000 0.212 68 G HA3 0.001 3.961 3.960 0.000 0.000 0.212 68 G C 0.694 175.511 174.900 -0.138 0.000 1.144 68 G CA -0.102 44.862 45.100 -0.227 0.000 0.813 68 G HN 0.531 nan 8.290 nan 0.000 0.531 69 H N 0.777 119.941 119.070 0.155 0.000 2.703 69 H HA 0.293 4.849 4.556 -0.000 0.000 0.377 69 H C 0.270 175.720 175.328 0.205 0.000 1.392 69 H CA 0.087 56.246 56.048 0.185 0.000 1.458 69 H CB 0.487 30.424 29.762 0.291 0.000 1.529 69 H HN 0.027 nan 8.280 nan 0.000 0.619 70 K N 0.775 121.365 120.400 0.317 0.000 2.109 70 K HA 0.206 4.526 4.320 0.000 0.000 0.243 70 K C 1.696 178.494 176.600 0.329 0.000 1.006 70 K CA -0.744 55.681 56.287 0.230 0.000 0.917 70 K CB 1.082 33.661 32.500 0.132 0.000 1.081 70 K HN 0.415 nan 8.250 nan 0.000 0.468 71 L N 0.789 122.154 121.223 0.236 0.000 2.201 71 L HA -0.087 4.253 4.340 0.000 0.000 0.212 71 L C 2.012 179.033 176.870 0.251 0.000 1.105 71 L CA 1.379 56.366 54.840 0.246 0.000 0.775 71 L CB -0.443 41.695 42.059 0.132 0.000 0.913 71 L HN 0.872 nan 8.230 nan 0.000 0.440 72 G N -1.005 107.885 108.800 0.151 0.000 2.534 72 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 72 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 72 G C 1.300 176.187 174.900 -0.022 0.000 1.128 72 G CA -0.048 45.091 45.100 0.066 0.000 0.784 72 G HN 0.354 nan 8.290 nan 0.000 0.542 73 E N -0.583 119.562 120.200 -0.091 0.000 2.516 73 E HA 0.029 4.379 4.350 0.000 0.000 0.199 73 E C 0.189 176.288 176.600 -0.835 0.000 1.069 73 E CA 0.229 56.343 56.400 -0.477 0.000 0.876 73 E CB -0.035 29.262 29.700 -0.673 0.000 0.843 73 E HN 0.601 nan 8.360 nan 0.000 0.530 74 F N -0.848 119.079 119.950 -0.039 0.000 2.791 74 F HA 0.349 4.876 4.527 0.000 0.000 0.316 74 F C 0.252 176.004 175.800 -0.081 0.000 1.134 74 F CA -0.404 57.556 58.000 -0.066 0.000 1.222 74 F CB 1.271 40.204 39.000 -0.111 0.000 1.034 74 F HN -0.165 nan 8.300 nan 0.000 0.516 75 A N 0.822 123.656 122.820 0.023 0.000 3.216 75 A HA 0.608 4.928 4.320 0.000 0.000 0.321 75 A C -2.704 174.852 177.584 -0.048 0.000 1.042 75 A CA -1.402 50.628 52.037 -0.013 0.000 0.838 75 A CB -0.278 18.714 19.000 -0.014 0.000 1.136 75 A HN -0.078 nan 8.150 nan 0.000 0.483 76 P HA 0.085 nan 4.420 nan 0.000 0.265 76 P C 0.978 178.243 177.300 -0.059 0.000 1.187 76 P CA 0.657 63.729 63.100 -0.047 0.000 0.766 76 P CB 0.763 32.449 31.700 -0.023 0.000 0.820 77 T N -0.940 113.581 114.554 -0.056 0.000 3.092 77 T HA 0.194 4.544 4.350 0.000 0.000 0.258 77 T C 1.243 175.918 174.700 -0.041 0.000 1.031 77 T CA -0.284 61.777 62.100 -0.066 0.000 0.925 77 T CB -0.028 68.802 68.868 -0.063 0.000 1.036 77 T HN 0.161 nan 8.240 nan 0.000 0.544 78 R N 2.173 122.663 120.500 -0.017 0.000 2.107 78 R HA 0.010 4.350 4.340 0.000 0.000 0.223 78 R C 0.780 177.107 176.300 0.045 0.000 1.138 78 R CA 1.458 57.573 56.100 0.025 0.000 0.900 78 R CB -1.256 29.084 30.300 0.066 0.000 0.814 78 R HN 0.444 nan 8.270 nan 0.000 0.437 79 T N -0.652 113.927 114.554 0.041 0.000 4.131 79 T HA -0.198 4.152 4.350 0.000 0.000 0.347 79 T C -0.072 174.664 174.700 0.061 0.000 0.755 79 T CA 1.290 63.401 62.100 0.018 0.000 1.936 79 T CB -1.837 67.025 68.868 -0.009 0.000 1.861 79 T HN 0.596 nan 8.240 nan 0.000 0.863 80 Y N 1.368 121.644 120.300 -0.041 0.000 2.472 80 Y HA 0.328 4.878 4.550 0.000 0.000 0.288 80 Y C 1.320 177.199 175.900 -0.034 0.000 1.154 80 Y CA 1.215 59.288 58.100 -0.044 0.000 1.238 80 Y CB 0.170 38.609 38.460 -0.036 0.000 1.287 80 Y HN 0.650 nan 8.280 nan 0.000 0.524 81 R N 0.170 120.411 120.500 -0.432 0.000 3.673 81 R HA -0.217 4.123 4.340 0.000 0.000 0.551 81 R C 1.001 176.621 176.300 -1.134 0.000 0.241 81 R CA 0.858 56.648 56.100 -0.517 0.000 1.708 81 R CB -1.731 28.390 30.300 -0.299 0.000 0.969 81 R HN 0.770 nan 8.270 nan 0.000 0.581 82 G N -0.622 107.838 108.800 -0.568 0.000 2.081 82 G HA2 0.004 3.964 3.960 0.000 0.000 0.864 82 G HA3 0.004 3.964 3.960 0.000 0.000 0.864 82 G C 0.624 175.284 174.900 -0.400 0.000 1.118 82 G CA 1.646 46.510 45.100 -0.395 0.000 1.148 82 G HN 1.150 nan 8.290 nan 0.000 0.671 83 H N -4.328 114.642 119.070 -0.167 0.000 4.748 83 H HA 0.249 4.805 4.556 -0.000 0.000 0.312 83 H C 1.904 177.234 175.328 0.003 0.000 1.287 83 H CA 0.534 56.583 56.048 0.002 0.000 0.658 83 H CB -0.444 29.423 29.762 0.174 0.000 1.452 83 H HN 0.675 nan 8.280 nan 0.000 0.608 84 G N 0.890 110.033 108.800 0.572 0.000 2.568 84 G HA2 -0.323 3.637 3.960 0.000 0.000 0.220 84 G HA3 -0.323 3.637 3.960 0.000 0.000 0.220 84 G C 1.339 176.309 174.900 0.116 0.000 1.104 84 G CA 1.436 46.701 45.100 0.275 0.000 0.738 84 G HN 0.561 nan 8.290 nan 0.000 0.574 85 K N 0.268 120.725 120.400 0.096 0.000 1.965 85 K HA -0.118 4.202 4.320 0.000 0.000 0.218 85 K C 2.203 178.818 176.600 0.026 0.000 1.048 85 K CA 1.647 57.954 56.287 0.034 0.000 0.960 85 K CB -0.368 32.136 32.500 0.006 0.000 0.732 85 K HN 0.059 nan 8.250 nan 0.000 0.444 86 E N 0.975 121.181 120.200 0.010 0.000 2.058 86 E HA -0.072 4.278 4.350 0.000 0.000 0.194 86 E C 0.597 177.202 176.600 0.010 0.000 0.997 86 E CA 1.207 57.599 56.400 -0.014 0.000 0.801 86 E CB -0.609 29.052 29.700 -0.064 0.000 0.746 86 E HN 0.510 nan 8.360 nan 0.000 0.450 87 A N 0.257 123.109 122.820 0.053 0.000 2.366 87 A HA 0.284 4.604 4.320 0.000 0.000 0.249 87 A C 0.832 178.450 177.584 0.057 0.000 1.084 87 A CA 0.265 52.341 52.037 0.066 0.000 0.794 87 A CB 0.528 19.616 19.000 0.146 0.000 1.034 87 A HN 0.042 nan 8.150 nan 0.000 0.491 88 K N -0.948 119.477 120.400 0.043 0.000 2.256 88 K HA 0.339 4.659 4.320 0.000 0.000 0.130 88 K C 0.599 177.213 176.600 0.024 0.000 2.157 88 K CA 0.839 57.144 56.287 0.031 0.000 1.240 88 K CB -1.339 31.173 32.500 0.019 0.000 2.378 88 K HN 2.009 nan 8.250 nan 0.000 0.491 89 A N 0.000 122.832 122.820 0.020 0.000 2.254 89 A HA 0.000 4.320 4.320 0.000 0.000 0.244 89 A CA 0.000 52.046 52.037 0.015 0.000 0.836 89 A CB 0.000 19.011 19.000 0.019 0.000 0.831 89 A HN 0.000 nan 8.150 nan 0.000 0.486