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 2uuc_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR G 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 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.107 63.100 0.011 0.000 0.800 2 P CB 0.000 31.703 31.700 0.006 0.000 0.726 3 R N 0.370 120.882 120.500 0.020 0.000 2.758 3 R HA 0.880 5.220 4.340 -0.000 0.000 0.265 3 R C -0.175 176.139 176.300 0.024 0.000 1.016 3 R CA -0.765 55.349 56.100 0.025 0.000 1.040 3 R CB 2.010 32.333 30.300 0.039 0.000 1.152 3 R HN 0.415 nan 8.270 nan 0.000 0.503 4 S N -0.166 115.549 115.700 0.025 0.000 2.685 4 S HA 0.679 5.149 4.470 -0.000 0.000 0.282 4 S C -0.502 174.120 174.600 0.037 0.000 1.159 4 S CA -0.522 57.694 58.200 0.027 0.000 0.833 4 S CB 1.419 64.626 63.200 0.013 0.000 1.151 4 S HN 0.641 nan 8.310 nan 0.000 0.485 5 L N 0.544 121.800 121.223 0.053 0.000 1.243 5 L HA 0.335 4.675 4.340 -0.000 0.000 0.062 5 L C 0.537 177.499 176.870 0.153 0.000 1.505 5 L CA 0.544 55.445 54.840 0.102 0.000 1.129 5 L CB -0.453 41.703 42.059 0.162 0.000 2.290 5 L HN 0.893 nan 8.230 nan 0.000 0.443 6 K N 0.281 120.761 120.400 0.133 0.000 8.091 6 K HA -0.119 4.201 4.320 -0.000 0.000 0.193 6 K C -1.386 175.269 176.600 0.093 0.000 1.595 6 K CA 0.874 57.230 56.287 0.114 0.000 0.941 6 K CB -0.627 31.957 32.500 0.140 0.000 0.363 6 K HN 0.210 nan 8.250 nan 0.000 0.428 7 K N -0.075 120.388 120.400 0.106 0.000 2.729 7 K HA 0.531 4.851 4.320 -0.000 0.000 0.269 7 K C -0.441 176.132 176.600 -0.046 0.000 1.065 7 K CA -0.216 56.088 56.287 0.028 0.000 1.000 7 K CB 1.607 34.118 32.500 0.018 0.000 1.283 7 K HN 0.762 nan 8.250 nan 0.000 0.491 8 G N 1.668 110.381 108.800 -0.145 0.000 2.511 8 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.205 8 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.205 8 G C -0.272 174.254 174.900 -0.624 0.000 1.098 8 G CA -0.686 44.172 45.100 -0.402 0.000 0.812 8 G HN 0.434 nan 8.290 nan 0.000 0.497 9 V N 1.342 121.119 119.914 -0.228 0.000 2.756 9 V HA -0.046 4.074 4.120 -0.000 0.000 0.274 9 V C 1.092 177.112 176.094 -0.124 0.000 0.959 9 V CA 0.746 63.008 62.300 -0.063 0.000 1.172 9 V CB -1.283 30.528 31.823 -0.019 0.000 0.878 9 V HN 0.372 nan 8.190 nan 0.000 0.459 10 F N 4.023 123.975 119.950 0.003 0.000 2.541 10 F HA 0.394 4.921 4.527 0.000 0.000 0.378 10 F C 0.442 176.242 175.800 0.000 0.000 1.068 10 F CA 0.015 58.015 58.000 0.000 0.000 1.199 10 F CB 0.317 39.320 39.000 0.005 0.000 1.091 10 F HN 0.187 nan 8.300 nan 0.000 0.555 11 V N 2.920 122.890 119.914 0.094 0.000 2.808 11 V HA 0.196 4.316 4.120 -0.000 0.000 0.308 11 V C -0.675 175.417 176.094 -0.004 0.000 1.099 11 V CA -1.120 61.210 62.300 0.050 0.000 0.920 11 V CB 2.103 33.936 31.823 0.016 0.000 1.014 11 V HN 0.476 nan 8.190 nan 0.000 0.425 12 D N 2.919 123.297 120.400 -0.037 0.000 2.348 12 D HA 0.165 4.805 4.640 -0.000 0.000 0.253 12 D C 0.648 176.821 176.300 -0.212 0.000 1.161 12 D CA -0.103 53.774 54.000 -0.206 0.000 0.876 12 D CB 1.669 42.295 40.800 -0.290 0.000 1.160 12 D HN 0.780 nan 8.370 nan 0.000 0.459 13 D N 1.596 121.855 120.400 -0.236 0.000 2.350 13 D HA -0.182 4.458 4.640 -0.000 0.000 0.216 13 D C 1.303 177.578 176.300 -0.041 0.000 0.968 13 D CA 0.884 54.817 54.000 -0.111 0.000 0.894 13 D CB -0.180 40.579 40.800 -0.069 0.000 0.909 13 D HN 0.422 nan 8.370 nan 0.000 0.520 14 H N 0.705 119.801 119.070 0.043 0.000 2.321 14 H HA -0.120 4.436 4.556 0.000 0.000 0.295 14 H C 1.918 177.266 175.328 0.034 0.000 1.102 14 H CA 1.855 57.930 56.048 0.045 0.000 1.266 14 H CB -0.352 29.454 29.762 0.073 0.000 1.363 14 H HN 0.362 nan 8.280 nan 0.000 0.492 15 L N -1.486 119.823 121.223 0.143 0.000 2.537 15 L HA 0.172 4.512 4.340 -0.000 0.000 0.224 15 L C 2.161 179.041 176.870 0.017 0.000 1.065 15 L CA 0.452 55.332 54.840 0.067 0.000 0.860 15 L CB -1.357 40.739 42.059 0.062 0.000 1.086 15 L HN -0.011 nan 8.230 nan 0.000 0.482 16 L N 1.805 123.031 121.223 0.006 0.000 2.137 16 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 16 L C 2.562 179.430 176.870 -0.003 0.000 1.085 16 L CA 2.485 57.322 54.840 -0.005 0.000 0.760 16 L CB -0.698 41.350 42.059 -0.018 0.000 0.893 16 L HN 0.745 nan 8.230 nan 0.000 0.434 17 E N -1.062 119.140 120.200 0.003 0.000 2.075 17 E HA -0.235 4.115 4.350 -0.000 0.000 0.190 17 E C 2.182 178.783 176.600 0.001 0.000 0.969 17 E CA 0.754 57.157 56.400 0.005 0.000 0.815 17 E CB -0.615 29.093 29.700 0.013 0.000 0.776 17 E HN 0.486 nan 8.360 nan 0.000 0.457 18 K N 1.127 121.529 120.400 0.004 0.000 2.281 18 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 18 K C 1.962 178.528 176.600 -0.057 0.000 1.046 18 K CA 1.055 57.335 56.287 -0.013 0.000 0.938 18 K CB 0.088 32.590 32.500 0.002 0.000 0.737 18 K HN 0.165 nan 8.250 nan 0.000 0.458 19 V N 0.828 120.702 119.914 -0.068 0.000 2.426 19 V HA -0.115 4.005 4.120 -0.000 0.000 0.242 19 V C 1.841 177.908 176.094 -0.045 0.000 1.036 19 V CA 1.218 63.433 62.300 -0.141 0.000 1.044 19 V CB -0.156 31.598 31.823 -0.114 0.000 0.688 19 V HN 0.418 nan 8.190 nan 0.000 0.462 20 L N -0.159 121.066 121.223 0.003 0.000 2.056 20 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 20 L C 2.253 179.140 176.870 0.028 0.000 1.078 20 L CA 2.098 56.958 54.840 0.034 0.000 0.749 20 L CB -1.828 40.244 42.059 0.022 0.000 0.901 20 L HN 0.309 nan 8.230 nan 0.000 0.433 21 E N 0.688 120.895 120.200 0.010 0.000 2.209 21 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 21 E C 2.066 178.675 176.600 0.015 0.000 0.993 21 E CA 1.272 57.678 56.400 0.011 0.000 0.819 21 E CB -0.355 29.347 29.700 0.004 0.000 0.745 21 E HN 0.557 nan 8.360 nan 0.000 0.477 22 L N 1.046 122.275 121.223 0.009 0.000 2.627 22 L HA 0.019 4.359 4.340 -0.000 0.000 0.233 22 L C 1.522 178.445 176.870 0.088 0.000 1.144 22 L CA -0.126 54.729 54.840 0.025 0.000 0.892 22 L CB -0.106 41.936 42.059 -0.029 0.000 1.039 22 L HN 0.089 nan 8.230 nan 0.000 0.442 23 N N 0.316 119.067 118.700 0.086 0.000 2.436 23 N HA 0.048 4.788 4.740 -0.000 0.000 0.178 23 N C 2.005 177.546 175.510 0.052 0.000 1.026 23 N CA 1.040 54.147 53.050 0.095 0.000 0.880 23 N CB 0.109 38.653 38.487 0.096 0.000 1.061 23 N HN 0.196 nan 8.380 nan 0.000 0.434 24 A N 2.107 124.950 122.820 0.038 0.000 1.917 24 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 24 A C 1.823 179.421 177.584 0.023 0.000 1.182 24 A CA 1.392 53.444 52.037 0.025 0.000 0.633 24 A CB -0.211 18.800 19.000 0.019 0.000 0.819 24 A HN 0.279 nan 8.150 nan 0.000 0.448 25 K N -1.385 119.032 120.400 0.027 0.000 3.554 25 K HA 0.390 4.710 4.320 -0.000 0.000 0.183 25 K C 1.559 178.177 176.600 0.030 0.000 1.147 25 K CA 0.121 56.422 56.287 0.024 0.000 1.595 25 K CB -0.428 32.086 32.500 0.022 0.000 2.206 25 K HN 0.267 nan 8.250 nan 0.000 0.543 26 G N 0.326 109.146 108.800 0.034 0.000 3.434 26 G HA2 0.153 4.113 3.960 -0.000 0.000 0.192 26 G HA3 0.153 4.113 3.960 -0.000 0.000 0.192 26 G C -0.618 174.322 174.900 0.067 0.000 1.704 26 G CA -0.186 44.937 45.100 0.038 0.000 0.936 26 G HN 0.320 nan 8.290 nan 0.000 0.623 27 E N 0.632 120.874 120.200 0.071 0.000 2.923 27 E HA 0.147 4.497 4.350 -0.000 0.000 0.266 27 E C -0.992 175.665 176.600 0.095 0.000 1.157 27 E CA -0.411 56.063 56.400 0.123 0.000 0.795 27 E CB 1.453 31.212 29.700 0.099 0.000 1.454 27 E HN 0.453 nan 8.360 nan 0.000 0.386 28 K N 3.466 123.907 120.400 0.068 0.000 2.160 28 K HA -0.028 4.292 4.320 -0.000 0.000 0.263 28 K C 1.213 177.833 176.600 0.033 0.000 1.120 28 K CA 0.119 56.424 56.287 0.029 0.000 1.115 28 K CB 0.077 32.577 32.500 -0.000 0.000 0.971 28 K HN 0.373 nan 8.250 nan 0.000 0.400 29 R N 3.020 123.541 120.500 0.035 0.000 2.699 29 R HA -0.233 4.107 4.340 -0.000 0.000 0.182 29 R C 0.358 176.673 176.300 0.025 0.000 0.832 29 R CA 1.748 57.867 56.100 0.032 0.000 0.686 29 R CB -0.370 29.936 30.300 0.010 0.000 0.694 29 R HN 0.599 nan 8.270 nan 0.000 0.430 30 L N 0.909 122.133 121.223 0.002 0.000 2.473 30 L HA 0.126 4.466 4.340 -0.000 0.000 0.268 30 L C -0.082 176.765 176.870 -0.038 0.000 1.215 30 L CA -0.131 54.700 54.840 -0.014 0.000 0.823 30 L CB 0.696 42.739 42.059 -0.026 0.000 1.099 30 L HN 0.411 nan 8.230 nan 0.000 0.483 31 I N 2.346 122.882 120.570 -0.056 0.000 2.560 31 I HA 0.194 4.364 4.170 -0.000 0.000 0.283 31 I C -0.540 175.504 176.117 -0.122 0.000 1.115 31 I CA -0.781 60.474 61.300 -0.076 0.000 1.066 31 I CB 1.416 39.374 38.000 -0.070 0.000 1.221 31 I HN 0.477 nan 8.210 nan 0.000 0.450 32 K N 4.605 124.892 120.400 -0.190 0.000 2.383 32 K HA 0.465 4.785 4.320 -0.000 0.000 0.286 32 K C -0.016 176.428 176.600 -0.261 0.000 1.051 32 K CA 0.019 56.058 56.287 -0.413 0.000 0.974 32 K CB 1.051 33.253 32.500 -0.497 0.000 0.968 32 K HN 0.510 nan 8.250 nan 0.000 0.475 33 T N 1.905 116.288 114.554 -0.284 0.000 2.903 33 T HA 0.351 4.701 4.350 -0.000 0.000 0.299 33 T C 0.157 174.800 174.700 -0.096 0.000 1.093 33 T CA -0.640 61.440 62.100 -0.033 0.000 1.002 33 T CB 1.192 70.095 68.868 0.058 0.000 1.127 33 T HN 0.590 nan 8.240 nan 0.000 0.488 34 W N 0.908 122.301 121.300 0.155 0.000 2.870 34 W HA 0.262 4.922 4.660 -0.000 0.000 0.358 34 W C 0.949 177.567 176.519 0.164 0.000 1.043 34 W CA -0.366 57.077 57.345 0.162 0.000 1.692 34 W CB 0.634 30.130 29.460 0.060 0.000 1.100 34 W HN 0.509 nan 8.180 nan 0.000 0.557 35 S N 1.540 117.442 115.700 0.338 0.000 2.473 35 S HA 0.263 4.733 4.470 -0.000 0.000 0.312 35 S C 1.153 175.869 174.600 0.194 0.000 1.087 35 S CA -0.261 58.107 58.200 0.280 0.000 1.077 35 S CB 0.384 63.770 63.200 0.310 0.000 1.065 35 S HN 0.162 nan 8.310 nan 0.000 0.510 36 R N 2.889 123.493 120.500 0.174 0.000 2.075 36 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 36 R C 2.378 178.753 176.300 0.125 0.000 1.114 36 R CA 1.200 57.382 56.100 0.136 0.000 0.972 36 R CB -0.205 30.164 30.300 0.115 0.000 0.869 36 R HN 0.674 nan 8.270 nan 0.000 0.437 37 R N 1.583 122.154 120.500 0.118 0.000 2.170 37 R HA -0.067 4.273 4.340 -0.000 0.000 0.242 37 R C 0.687 177.052 176.300 0.109 0.000 1.145 37 R CA 1.271 57.430 56.100 0.099 0.000 0.984 37 R CB -0.845 29.506 30.300 0.085 0.000 0.869 37 R HN 0.044 nan 8.270 nan 0.000 0.455 38 S N 1.548 117.317 115.700 0.116 0.000 2.555 38 S HA 0.012 4.482 4.470 -0.000 0.000 0.293 38 S C -0.068 174.595 174.600 0.105 0.000 1.248 38 S CA -0.414 57.849 58.200 0.104 0.000 1.096 38 S CB 0.704 63.958 63.200 0.090 0.000 0.881 38 S HN 0.189 nan 8.310 nan 0.000 0.498 39 T N 4.871 119.489 114.554 0.106 0.000 2.916 39 T HA 0.200 4.550 4.350 -0.000 0.000 0.303 39 T C 0.649 175.390 174.700 0.069 0.000 1.025 39 T CA -0.212 61.947 62.100 0.099 0.000 1.142 39 T CB -0.009 68.917 68.868 0.098 0.000 0.947 39 T HN 0.591 nan 8.240 nan 0.000 0.544 40 I N 3.735 124.344 120.570 0.065 0.000 2.496 40 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 40 I C 0.458 176.579 176.117 0.006 0.000 1.080 40 I CA -0.426 60.890 61.300 0.027 0.000 1.404 40 I CB 0.503 38.505 38.000 0.003 0.000 1.403 40 I HN 0.365 nan 8.210 nan 0.000 0.539 41 V N 3.809 123.724 119.914 0.002 0.000 3.001 41 V HA 0.453 4.573 4.120 -0.000 0.000 0.314 41 V C -2.170 173.918 176.094 -0.009 0.000 1.099 41 V CA -1.915 60.381 62.300 -0.006 0.000 0.989 41 V CB 1.232 33.054 31.823 -0.001 0.000 1.040 41 V HN 0.428 nan 8.190 nan 0.000 0.434 42 P HA -0.278 nan 4.420 nan 0.000 0.224 42 P C 1.194 178.487 177.300 -0.012 0.000 1.153 42 P CA 2.392 65.478 63.100 -0.023 0.000 0.947 42 P CB -0.057 31.630 31.700 -0.021 0.000 0.790 43 E N -1.038 119.169 120.200 0.011 0.000 2.526 43 E HA -0.139 4.211 4.350 -0.000 0.000 0.206 43 E C 1.340 178.014 176.600 0.123 0.000 1.139 43 E CA 0.942 57.369 56.400 0.044 0.000 0.913 43 E CB -0.967 28.765 29.700 0.053 0.000 0.868 43 E HN 0.452 nan 8.360 nan 0.000 0.564 44 M N 0.041 119.700 119.600 0.098 0.000 2.449 44 M HA 0.092 4.572 4.480 -0.000 0.000 0.262 44 M C 0.502 176.832 176.300 0.049 0.000 1.152 44 M CA -0.065 55.365 55.300 0.217 0.000 1.104 44 M CB 0.824 33.485 32.600 0.102 0.000 1.416 44 M HN -0.195 nan 8.290 nan 0.000 0.519 45 V N 1.870 121.747 119.914 -0.061 0.000 2.843 45 V HA 0.034 4.154 4.120 -0.000 0.000 0.305 45 V C 1.462 177.454 176.094 -0.170 0.000 1.120 45 V CA 1.686 63.909 62.300 -0.129 0.000 1.254 45 V CB -0.152 31.606 31.823 -0.109 0.000 0.901 45 V HN 0.850 nan 8.190 nan 0.000 0.503 46 G N 2.567 111.298 108.800 -0.114 0.000 2.284 46 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.247 46 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.247 46 G C 0.311 175.264 174.900 0.088 0.000 1.012 46 G CA 0.306 45.416 45.100 0.016 0.000 0.618 46 G HN 0.764 nan 8.290 nan 0.000 0.521 47 H N 0.395 119.526 119.070 0.101 0.000 2.548 47 H HA 0.584 5.140 4.556 0.000 0.000 0.366 47 H C -0.010 175.410 175.328 0.154 0.000 1.433 47 H CA 0.994 57.098 56.048 0.095 0.000 1.443 47 H CB 0.718 30.501 29.762 0.034 0.000 1.594 47 H HN 0.113 nan 8.280 nan 0.000 0.608 48 T N 2.194 116.904 114.554 0.260 0.000 3.133 48 T HA 0.329 4.679 4.350 -0.000 0.000 0.368 48 T C 0.429 175.179 174.700 0.082 0.000 1.190 48 T CA -0.446 61.759 62.100 0.174 0.000 1.282 48 T CB -0.244 68.702 68.868 0.130 0.000 1.042 48 T HN 0.267 nan 8.240 nan 0.000 0.536 49 I N 2.553 123.159 120.570 0.059 0.000 2.325 49 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 49 I C 0.771 176.902 176.117 0.023 0.000 1.019 49 I CA -0.776 60.535 61.300 0.018 0.000 1.302 49 I CB 1.044 39.051 38.000 0.013 0.000 1.401 49 I HN 0.512 nan 8.210 nan 0.000 0.485 50 A N 7.553 130.371 122.820 -0.003 0.000 2.343 50 A HA 0.502 4.822 4.320 -0.000 0.000 0.305 50 A C -0.156 177.457 177.584 0.048 0.000 1.308 50 A CA -0.378 51.669 52.037 0.016 0.000 0.949 50 A CB 0.002 18.983 19.000 -0.032 0.000 1.148 50 A HN 0.499 nan 8.150 nan 0.000 0.545 51 V N 3.226 123.185 119.914 0.076 0.000 2.546 51 V HA 0.124 4.244 4.120 -0.000 0.000 0.284 51 V C -0.155 175.981 176.094 0.069 0.000 1.050 51 V CA -0.412 61.935 62.300 0.078 0.000 0.981 51 V CB 0.862 32.734 31.823 0.082 0.000 0.990 51 V HN 0.732 nan 8.190 nan 0.000 0.474 52 Y N 4.827 125.011 120.300 -0.194 0.000 2.336 52 Y HA 0.269 4.819 4.550 -0.000 0.000 0.335 52 Y C 1.183 176.969 175.900 -0.190 0.000 1.046 52 Y CA -1.113 56.730 58.100 -0.428 0.000 1.198 52 Y CB 1.022 38.962 38.460 -0.866 0.000 1.182 52 Y HN 0.806 nan 8.280 nan 0.000 0.502 53 N N 2.250 120.660 118.700 -0.483 0.000 2.280 53 N HA 0.236 4.976 4.740 -0.000 0.000 0.192 53 N C 1.038 176.268 175.510 -0.468 0.000 1.109 53 N CA 0.603 53.450 53.050 -0.339 0.000 0.855 53 N CB 0.777 39.124 38.487 -0.233 0.000 0.974 53 N HN 0.849 nan 8.380 nan 0.000 0.482 54 G N -0.034 108.137 108.800 -1.048 0.000 2.336 54 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.194 54 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.194 54 G C 0.680 175.117 174.900 -0.773 0.000 0.999 54 G CA 0.236 44.889 45.100 -0.745 0.000 0.669 54 G HN 0.454 nan 8.290 nan 0.000 0.482 55 K N -0.188 119.712 120.400 -0.833 0.000 2.548 55 K HA 0.359 4.679 4.320 -0.000 0.000 0.209 55 K C 0.544 177.026 176.600 -0.196 0.000 1.420 55 K CA 0.472 56.563 56.287 -0.326 0.000 0.985 55 K CB 0.590 32.989 32.500 -0.167 0.000 1.249 55 K HN 0.457 nan 8.250 nan 0.000 0.557 56 Q N -0.486 119.081 119.800 -0.389 0.000 2.565 56 Q HA 0.320 4.660 4.340 -0.000 0.000 0.294 56 Q C -1.488 174.435 176.000 -0.127 0.000 1.005 56 Q CA -0.976 54.771 55.803 -0.093 0.000 0.771 56 Q CB 1.819 30.531 28.738 -0.043 0.000 1.486 56 Q HN 0.127 nan 8.270 nan 0.000 0.422 57 H N 0.988 120.128 119.070 0.118 0.000 2.597 57 H HA 0.337 4.893 4.556 -0.000 0.000 0.303 57 H C -0.703 174.623 175.328 -0.003 0.000 1.057 57 H CA -0.288 55.777 56.048 0.029 0.000 1.261 57 H CB 1.114 30.837 29.762 -0.064 0.000 1.397 57 H HN 0.391 nan 8.280 nan 0.000 0.461 58 V N 2.907 122.872 119.914 0.086 0.000 2.394 58 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 58 V C -2.417 173.719 176.094 0.070 0.000 1.031 58 V CA -2.472 59.865 62.300 0.062 0.000 0.881 58 V CB 1.601 33.447 31.823 0.037 0.000 0.982 58 V HN 0.496 nan 8.190 nan 0.000 0.451 59 P HA 0.159 nan 4.420 nan 0.000 0.264 59 P C -0.519 176.831 177.300 0.082 0.000 1.229 59 P CA 0.210 63.348 63.100 0.063 0.000 0.780 59 P CB 1.123 32.855 31.700 0.052 0.000 0.808 60 V N 6.279 126.242 119.914 0.081 0.000 2.326 60 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 60 V C -0.134 176.007 176.094 0.078 0.000 1.015 60 V CA -0.879 61.467 62.300 0.076 0.000 0.823 60 V CB 0.608 32.461 31.823 0.050 0.000 1.009 60 V HN 0.414 nan 8.190 nan 0.000 0.436 61 Y N 6.289 126.572 120.300 -0.028 0.000 2.531 61 Y HA 0.362 4.912 4.550 -0.000 0.000 0.347 61 Y C 0.225 176.070 175.900 -0.092 0.000 1.024 61 Y CA -1.132 56.946 58.100 -0.038 0.000 1.306 61 Y CB 0.677 39.127 38.460 -0.018 0.000 1.149 61 Y HN 0.651 nan 8.280 nan 0.000 0.527 62 I N 8.910 129.214 120.570 -0.443 0.000 2.389 62 I HA 0.127 4.297 4.170 -0.000 0.000 0.295 62 I C 0.270 175.971 176.117 -0.692 0.000 1.117 62 I CA 0.010 60.998 61.300 -0.519 0.000 1.317 62 I CB -0.105 37.730 38.000 -0.276 0.000 1.431 62 I HN 0.808 nan 8.210 nan 0.000 0.521 63 T N 2.137 116.322 114.554 -0.616 0.000 2.771 63 T HA 0.171 4.521 4.350 -0.000 0.000 0.290 63 T C 0.963 175.515 174.700 -0.247 0.000 1.005 63 T CA -0.213 61.620 62.100 -0.445 0.000 0.944 63 T CB 1.303 70.009 68.868 -0.270 0.000 1.147 63 T HN 0.661 nan 8.240 nan 0.000 0.534 64 E N 1.335 121.445 120.200 -0.151 0.000 2.017 64 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 64 E C 1.892 178.451 176.600 -0.068 0.000 0.997 64 E CA 2.099 58.443 56.400 -0.093 0.000 0.804 64 E CB -0.767 28.899 29.700 -0.057 0.000 0.757 64 E HN 0.835 nan 8.360 nan 0.000 0.448 65 N N -0.076 118.602 118.700 -0.036 0.000 2.513 65 N HA -0.180 4.560 4.740 -0.000 0.000 0.187 65 N C 1.535 177.074 175.510 0.049 0.000 1.056 65 N CA 1.417 54.473 53.050 0.010 0.000 0.907 65 N CB -0.440 38.077 38.487 0.050 0.000 0.954 65 N HN 0.308 nan 8.380 nan 0.000 0.445 66 M N -0.139 119.466 119.600 0.009 0.000 2.492 66 M HA 0.003 4.483 4.480 -0.000 0.000 0.262 66 M C 1.257 177.550 176.300 -0.012 0.000 1.090 66 M CA 0.167 55.507 55.300 0.067 0.000 1.110 66 M CB -0.081 32.362 32.600 -0.262 0.000 1.407 66 M HN 0.002 nan 8.290 nan 0.000 0.470 67 V N 1.164 121.029 119.914 -0.082 0.000 2.284 67 V HA -0.388 3.732 4.120 -0.000 0.000 0.248 67 V C 2.429 178.461 176.094 -0.104 0.000 1.022 67 V CA 2.460 64.705 62.300 -0.091 0.000 1.073 67 V CB -1.916 29.855 31.823 -0.087 0.000 0.713 67 V HN 0.628 nan 8.190 nan 0.000 0.496 68 G N 0.281 108.967 108.800 -0.191 0.000 2.507 68 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.221 68 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.221 68 G C 0.612 175.452 174.900 -0.100 0.000 1.119 68 G CA 1.063 46.058 45.100 -0.175 0.000 0.751 68 G HN 0.714 nan 8.290 nan 0.000 0.574 69 H N 0.173 119.315 119.070 0.120 0.000 2.771 69 H HA 0.332 4.888 4.556 0.000 0.000 0.364 69 H C 0.254 175.696 175.328 0.190 0.000 1.133 69 H CA -0.058 56.101 56.048 0.185 0.000 1.423 69 H CB 0.683 30.663 29.762 0.363 0.000 1.425 69 H HN -0.004 nan 8.280 nan 0.000 0.606 70 K N 0.771 121.364 120.400 0.321 0.000 2.107 70 K HA 0.149 4.469 4.320 -0.000 0.000 0.251 70 K C 1.599 178.381 176.600 0.302 0.000 1.012 70 K CA -0.455 55.970 56.287 0.230 0.000 0.920 70 K CB 0.510 33.103 32.500 0.156 0.000 1.033 70 K HN 0.397 nan 8.250 nan 0.000 0.478 71 L N 0.558 121.914 121.223 0.222 0.000 2.017 71 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 71 L C 2.076 179.103 176.870 0.262 0.000 1.073 71 L CA 1.773 56.755 54.840 0.237 0.000 0.745 71 L CB -0.558 41.588 42.059 0.146 0.000 0.894 71 L HN 0.980 nan 8.230 nan 0.000 0.432 72 G N -0.478 108.418 108.800 0.161 0.000 2.485 72 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 72 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 72 G C 1.311 176.232 174.900 0.035 0.000 1.115 72 G CA 0.618 45.774 45.100 0.093 0.000 0.751 72 G HN 0.459 nan 8.290 nan 0.000 0.567 73 E N -0.638 119.567 120.200 0.008 0.000 2.401 73 E HA -0.055 4.295 4.350 -0.000 0.000 0.199 73 E C 0.987 177.224 176.600 -0.605 0.000 1.023 73 E CA 0.430 56.652 56.400 -0.298 0.000 0.859 73 E CB -0.125 29.324 29.700 -0.418 0.000 0.780 73 E HN 0.642 nan 8.360 nan 0.000 0.523 74 F N -0.728 119.211 119.950 -0.017 0.000 2.706 74 F HA 0.321 4.848 4.527 -0.000 0.000 0.313 74 F C 0.582 176.377 175.800 -0.010 0.000 1.096 74 F CA -0.306 57.685 58.000 -0.015 0.000 1.219 74 F CB 1.086 40.086 39.000 -0.000 0.000 1.051 74 F HN -0.192 nan 8.300 nan 0.000 0.568 75 A N 2.046 124.916 122.820 0.083 0.000 2.893 75 A HA 0.485 4.805 4.320 -0.000 0.000 0.333 75 A C -2.581 174.992 177.584 -0.019 0.000 1.152 75 A CA -1.360 50.699 52.037 0.036 0.000 0.782 75 A CB -0.308 18.718 19.000 0.042 0.000 1.108 75 A HN -0.118 nan 8.150 nan 0.000 0.469 76 P HA 0.039 nan 4.420 nan 0.000 0.265 76 P C 1.057 178.325 177.300 -0.053 0.000 1.193 76 P CA 0.480 63.549 63.100 -0.052 0.000 0.765 76 P CB 1.021 32.691 31.700 -0.050 0.000 0.823 77 T N 1.187 115.709 114.554 -0.054 0.000 2.942 77 T HA 0.013 4.363 4.350 -0.000 0.000 0.265 77 T C 0.964 175.634 174.700 -0.050 0.000 1.062 77 T CA 0.529 62.591 62.100 -0.063 0.000 1.139 77 T CB 0.020 68.857 68.868 -0.052 0.000 0.883 77 T HN 0.331 nan 8.240 nan 0.000 0.468 78 R N 0.621 121.103 120.500 -0.030 0.000 2.691 78 R HA 0.635 4.975 4.340 -0.000 0.000 0.259 78 R C -0.754 175.554 176.300 0.013 0.000 1.048 78 R CA -0.562 55.534 56.100 -0.007 0.000 1.086 78 R CB 1.250 31.554 30.300 0.007 0.000 1.166 78 R HN 0.090 nan 8.270 nan 0.000 0.526 79 T N 1.200 115.775 114.554 0.034 0.000 2.812 79 T HA 0.316 4.666 4.350 -0.000 0.000 0.282 79 T C -1.592 173.170 174.700 0.104 0.000 0.990 79 T CA -0.508 61.618 62.100 0.045 0.000 0.960 79 T CB 0.726 69.598 68.868 0.006 0.000 0.948 79 T HN 0.351 nan 8.240 nan 0.000 0.438 80 Y N 1.973 122.259 120.300 -0.024 0.000 2.485 80 Y HA 0.451 5.001 4.550 0.000 0.000 0.345 80 Y C 0.750 176.640 175.900 -0.017 0.000 0.998 80 Y CA -1.698 56.389 58.100 -0.021 0.000 1.059 80 Y CB 1.317 39.763 38.460 -0.022 0.000 1.234 80 Y HN 0.606 nan 8.280 nan 0.000 0.461 81 R N 2.812 122.416 120.500 -1.493 0.000 3.717 81 R HA 0.016 4.356 4.340 -0.000 0.000 0.139 81 R C -0.468 175.509 176.300 -0.539 0.000 0.515 81 R CA 1.390 56.846 56.100 -1.075 0.000 0.747 81 R CB -1.322 28.181 30.300 -1.328 0.000 1.364 81 R HN 0.889 nan 8.270 nan 0.000 0.466 82 G N 0.000 108.639 108.800 -0.269 0.000 0.000 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 82 G CA 0.000 nan 45.100 nan 0.000 0.000 82 G HN 0.000 nan 8.290 nan 0.000 0.000