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 3a1p_1_D DATA FIRST_RESID 9 DATA SEQUENCE VFVDDHLLEK VLELNAKGEK RLIKTWSRRS TIVPEMVGHT IAVYNGKQHV DATA SEQUENCE PVYITENMVG HKLGEFAPTR TYRGHGKEAK ATKKK 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.946 176.094 -0.247 0.000 1.182 9 V CA 0.000 62.152 62.300 -0.247 0.000 1.235 9 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 10 F N 3.861 123.826 119.950 0.026 0.000 2.451 10 F HA 0.601 5.132 4.527 0.006 0.000 0.356 10 F C 0.575 176.398 175.800 0.038 0.000 1.178 10 F CA -0.809 57.209 58.000 0.030 0.000 1.210 10 F CB 1.296 40.315 39.000 0.030 0.000 1.504 10 F HN 0.454 nan 8.300 nan 0.000 0.598 11 V N 2.499 122.525 119.914 0.188 0.000 2.368 11 V HA 0.042 4.166 4.120 0.005 0.000 0.266 11 V C 0.307 176.480 176.094 0.131 0.000 1.045 11 V CA -1.024 61.354 62.300 0.131 0.000 0.899 11 V CB 0.806 32.676 31.823 0.079 0.000 1.006 11 V HN 0.531 nan 8.190 nan 0.000 0.470 12 D N 3.291 123.769 120.400 0.130 0.000 2.629 12 D HA -0.139 4.504 4.640 0.005 0.000 0.228 12 D C 0.960 177.324 176.300 0.106 0.000 1.127 12 D CA 0.734 54.807 54.000 0.122 0.000 0.855 12 D CB 0.720 41.604 40.800 0.139 0.000 1.180 12 D HN 0.719 nan 8.370 nan 0.000 0.484 13 D N 0.853 121.315 120.400 0.104 0.000 2.213 13 D HA -0.150 4.493 4.640 0.005 0.000 0.205 13 D C 1.544 177.893 176.300 0.081 0.000 0.961 13 D CA 0.635 54.683 54.000 0.080 0.000 0.853 13 D CB 0.130 40.972 40.800 0.071 0.000 0.967 13 D HN 0.563 nan 8.370 nan 0.000 0.496 14 H N 0.046 119.136 119.070 0.033 0.000 2.423 14 H HA -0.072 4.488 4.556 0.006 0.000 0.297 14 H C 1.977 177.321 175.328 0.026 0.000 1.075 14 H CA 0.932 56.998 56.048 0.030 0.000 1.342 14 H CB 0.015 29.803 29.762 0.042 0.000 1.395 14 H HN 0.245 nan 8.280 nan 0.000 0.530 15 L N 0.699 121.985 121.223 0.105 0.000 2.023 15 L HA -0.071 4.273 4.340 0.005 0.000 0.205 15 L C 2.489 179.327 176.870 -0.054 0.000 1.073 15 L CA 1.268 56.130 54.840 0.037 0.000 0.745 15 L CB -1.129 40.984 42.059 0.090 0.000 0.900 15 L HN 0.251 nan 8.230 nan 0.000 0.435 16 L N -0.070 121.140 121.223 -0.021 0.000 2.079 16 L HA -0.208 4.135 4.340 0.005 0.000 0.210 16 L C 2.441 179.268 176.870 -0.070 0.000 1.081 16 L CA 1.974 56.791 54.840 -0.039 0.000 0.752 16 L CB -0.779 41.279 42.059 -0.002 0.000 0.896 16 L HN 0.453 nan 8.230 nan 0.000 0.433 17 E N -0.274 119.876 120.200 -0.083 0.000 2.110 17 E HA -0.257 4.096 4.350 0.005 0.000 0.193 17 E C 2.172 178.693 176.600 -0.132 0.000 0.988 17 E CA 1.301 57.642 56.400 -0.099 0.000 0.804 17 E CB -0.129 29.503 29.700 -0.112 0.000 0.745 17 E HN 0.365 nan 8.360 nan 0.000 0.458 18 K N -0.407 119.881 120.400 -0.187 0.000 2.057 18 K HA -0.039 4.284 4.320 0.005 0.000 0.206 18 K C 1.900 178.394 176.600 -0.178 0.000 1.050 18 K CA 1.290 57.468 56.287 -0.182 0.000 0.935 18 K CB -0.497 31.881 32.500 -0.203 0.000 0.715 18 K HN 0.069 nan 8.250 nan 0.000 0.439 19 V N 1.220 121.000 119.914 -0.224 0.000 2.343 19 V HA -0.228 3.895 4.120 0.005 0.000 0.247 19 V C 2.295 178.299 176.094 -0.151 0.000 1.051 19 V CA 1.751 63.843 62.300 -0.345 0.000 1.036 19 V CB -0.450 31.164 31.823 -0.347 0.000 0.654 19 V HN 0.271 nan 8.190 nan 0.000 0.451 20 L N -0.113 121.057 121.223 -0.088 0.000 2.017 20 L HA -0.199 4.144 4.340 0.005 0.000 0.208 20 L C 2.708 179.565 176.870 -0.022 0.000 1.073 20 L CA 2.016 56.836 54.840 -0.034 0.000 0.745 20 L CB -0.726 41.315 42.059 -0.031 0.000 0.894 20 L HN 0.434 nan 8.230 nan 0.000 0.432 21 E N 0.960 121.136 120.200 -0.041 0.000 2.038 21 E HA -0.247 4.107 4.350 0.005 0.000 0.195 21 E C 2.310 178.908 176.600 -0.002 0.000 1.000 21 E CA 1.570 57.954 56.400 -0.027 0.000 0.803 21 E CB -0.116 29.558 29.700 -0.044 0.000 0.750 21 E HN 0.486 nan 8.360 nan 0.000 0.448 22 L N 0.911 122.135 121.223 0.002 0.000 2.017 22 L HA -0.214 4.129 4.340 0.005 0.000 0.208 22 L C 2.396 179.327 176.870 0.102 0.000 1.073 22 L CA 1.298 56.180 54.840 0.070 0.000 0.745 22 L CB -0.668 41.476 42.059 0.142 0.000 0.894 22 L HN 0.126 nan 8.230 nan 0.000 0.432 23 N N 0.272 119.041 118.700 0.115 0.000 2.289 23 N HA -0.140 4.603 4.740 0.005 0.000 0.184 23 N C 1.811 177.348 175.510 0.045 0.000 1.016 23 N CA 1.390 54.498 53.050 0.098 0.000 0.872 23 N CB -0.270 38.276 38.487 0.098 0.000 0.973 23 N HN 0.345 nan 8.380 nan 0.000 0.433 24 A N 1.394 124.233 122.820 0.031 0.000 1.873 24 A HA -0.091 4.232 4.320 0.005 0.000 0.215 24 A C 1.975 179.569 177.584 0.016 0.000 1.186 24 A CA 1.279 53.326 52.037 0.017 0.000 0.616 24 A CB -0.270 18.735 19.000 0.008 0.000 0.823 24 A HN 0.238 nan 8.150 nan 0.000 0.442 25 K N -1.106 119.305 120.400 0.019 0.000 2.486 25 K HA 0.204 4.527 4.320 0.005 0.000 0.194 25 K C 0.902 177.512 176.600 0.017 0.000 1.033 25 K CA 0.434 56.731 56.287 0.016 0.000 1.004 25 K CB -0.133 32.377 32.500 0.017 0.000 0.798 25 K HN 0.672 nan 8.250 nan 0.000 0.495 26 G N 2.300 111.114 108.800 0.022 0.000 2.273 26 G HA2 -0.281 3.682 3.960 0.005 0.000 0.280 26 G HA3 -0.281 3.682 3.960 0.005 0.000 0.280 26 G C -0.526 174.381 174.900 0.013 0.000 1.047 26 G CA 0.334 45.442 45.100 0.013 0.000 0.869 26 G HN 0.400 nan 8.290 nan 0.000 0.502 27 E N -0.754 119.465 120.200 0.031 0.000 2.339 27 E HA 0.699 5.052 4.350 0.005 0.000 0.262 27 E C -0.266 176.370 176.600 0.060 0.000 0.934 27 E CA -1.125 55.294 56.400 0.033 0.000 0.802 27 E CB 1.414 31.134 29.700 0.033 0.000 1.275 27 E HN 0.037 nan 8.360 nan 0.000 0.427 28 K N 1.402 121.831 120.400 0.050 0.000 2.328 28 K HA 0.600 4.924 4.320 0.005 0.000 0.246 28 K C -0.811 175.840 176.600 0.085 0.000 0.955 28 K CA -0.745 55.590 56.287 0.080 0.000 0.817 28 K CB 2.408 34.923 32.500 0.025 0.000 1.208 28 K HN 0.475 nan 8.250 nan 0.000 0.432 29 R N 1.382 121.950 120.500 0.113 0.000 2.644 29 R HA 0.206 4.549 4.340 0.005 0.000 0.257 29 R C -1.371 174.968 176.300 0.064 0.000 1.082 29 R CA -0.791 55.348 56.100 0.066 0.000 0.927 29 R CB 1.260 31.586 30.300 0.044 0.000 1.258 29 R HN 0.512 nan 8.270 nan 0.000 0.459 30 L N 4.533 125.779 121.223 0.039 0.000 2.485 30 L HA 0.317 4.660 4.340 0.005 0.000 0.275 30 L C -0.812 176.056 176.870 -0.004 0.000 1.207 30 L CA 0.873 55.727 54.840 0.022 0.000 0.855 30 L CB 0.460 42.522 42.059 0.005 0.000 1.114 30 L HN 0.503 nan 8.230 nan 0.000 0.485 31 I N 5.036 125.595 120.570 -0.018 0.000 2.439 31 I HA 0.329 4.503 4.170 0.005 0.000 0.285 31 I C -0.469 175.605 176.117 -0.071 0.000 1.021 31 I CA -0.783 60.494 61.300 -0.039 0.000 1.091 31 I CB 1.275 39.246 38.000 -0.049 0.000 1.242 31 I HN 0.548 nan 8.210 nan 0.000 0.439 32 K N 3.911 124.232 120.400 -0.132 0.000 2.143 32 K HA 0.702 5.026 4.320 0.005 0.000 0.272 32 K C -0.249 176.225 176.600 -0.210 0.000 1.001 32 K CA -0.509 55.583 56.287 -0.325 0.000 0.915 32 K CB 1.947 34.069 32.500 -0.630 0.000 1.047 32 K HN 0.535 nan 8.250 nan 0.000 0.458 33 T N 0.522 114.939 114.554 -0.228 0.000 2.840 33 T HA 0.309 4.662 4.350 0.005 0.000 0.317 33 T C -0.951 173.727 174.700 -0.037 0.000 1.401 33 T CA -0.680 61.424 62.100 0.005 0.000 1.028 33 T CB 0.707 69.655 68.868 0.133 0.000 1.317 33 T HN 0.737 nan 8.240 nan 0.000 0.495 34 W N 1.462 122.859 121.300 0.160 0.000 2.870 34 W HA 0.252 4.914 4.660 0.002 0.000 0.358 34 W C 1.311 177.900 176.519 0.118 0.000 1.043 34 W CA -0.499 56.932 57.345 0.142 0.000 1.692 34 W CB 0.532 30.010 29.460 0.030 0.000 1.100 34 W HN 0.584 nan 8.180 nan 0.000 0.557 35 S N 1.811 117.696 115.700 0.309 0.000 4.175 35 S HA 0.111 4.584 4.470 0.005 0.000 0.193 35 S C 1.383 176.086 174.600 0.173 0.000 1.373 35 S CA -0.092 58.236 58.200 0.212 0.000 0.908 35 S CB -0.315 62.995 63.200 0.183 0.000 1.547 35 S HN 0.165 nan 8.310 nan 0.000 0.440 36 R N 1.076 121.678 120.500 0.170 0.000 2.159 36 R HA -0.024 4.319 4.340 0.005 0.000 0.237 36 R C 1.972 178.347 176.300 0.125 0.000 1.131 36 R CA 1.023 57.205 56.100 0.136 0.000 0.982 36 R CB -0.113 30.257 30.300 0.116 0.000 0.868 36 R HN 0.369 nan 8.270 nan 0.000 0.453 37 R N 0.651 121.226 120.500 0.125 0.000 2.189 37 R HA 0.065 4.408 4.340 0.005 0.000 0.218 37 R C 0.959 177.342 176.300 0.139 0.000 1.074 37 R CA 0.226 56.400 56.100 0.123 0.000 0.991 37 R CB -0.467 29.905 30.300 0.120 0.000 0.883 37 R HN 0.020 nan 8.270 nan 0.000 0.457 38 S N 1.294 117.080 115.700 0.143 0.000 2.558 38 S HA -0.024 4.449 4.470 0.005 0.000 0.293 38 S C -0.067 174.610 174.600 0.128 0.000 1.292 38 S CA 0.198 58.483 58.200 0.141 0.000 1.063 38 S CB 0.424 63.703 63.200 0.132 0.000 0.831 38 S HN 0.162 nan 8.310 nan 0.000 0.499 39 T N 5.686 120.307 114.554 0.111 0.000 2.910 39 T HA 0.351 4.705 4.350 0.005 0.000 0.293 39 T C 0.257 175.008 174.700 0.085 0.000 1.015 39 T CA -0.309 61.847 62.100 0.093 0.000 1.094 39 T CB 0.382 69.281 68.868 0.053 0.000 0.968 39 T HN 0.546 nan 8.240 nan 0.000 0.521 40 I N 3.845 124.473 120.570 0.097 0.000 2.322 40 I HA 0.224 4.397 4.170 0.005 0.000 0.292 40 I C 0.556 176.700 176.117 0.046 0.000 1.060 40 I CA -0.628 60.713 61.300 0.069 0.000 1.309 40 I CB 0.416 38.463 38.000 0.079 0.000 1.415 40 I HN 0.364 nan 8.210 nan 0.000 0.492 41 V N 4.596 124.526 119.914 0.026 0.000 2.973 41 V HA 0.401 4.524 4.120 0.005 0.000 0.314 41 V C -2.011 174.089 176.094 0.010 0.000 1.066 41 V CA -1.613 60.697 62.300 0.017 0.000 1.021 41 V CB 0.753 32.583 31.823 0.013 0.000 1.076 41 V HN 0.442 nan 8.190 nan 0.000 0.462 42 P HA -0.082 nan 4.420 nan 0.000 0.218 42 P C 1.262 178.567 177.300 0.009 0.000 1.148 42 P CA 1.330 64.432 63.100 0.004 0.000 0.822 42 P CB 0.165 31.868 31.700 0.005 0.000 0.784 43 E N -1.092 119.118 120.200 0.017 0.000 2.204 43 E HA -0.110 4.243 4.350 0.005 0.000 0.195 43 E C 1.705 178.355 176.600 0.082 0.000 0.990 43 E CA 1.110 57.532 56.400 0.036 0.000 0.821 43 E CB -0.757 28.956 29.700 0.021 0.000 0.750 43 E HN 0.318 nan 8.360 nan 0.000 0.477 44 M N 0.306 119.938 119.600 0.053 0.000 2.619 44 M HA 0.013 4.496 4.480 0.005 0.000 0.251 44 M C -0.020 176.329 176.300 0.081 0.000 1.106 44 M CA 0.083 55.436 55.300 0.089 0.000 1.086 44 M CB 0.383 32.981 32.600 -0.004 0.000 1.465 44 M HN -0.156 nan 8.290 nan 0.000 0.506 45 V N 1.330 121.242 119.914 -0.004 0.000 2.585 45 V HA 0.214 4.338 4.120 0.005 0.000 0.296 45 V C 1.273 177.244 176.094 -0.205 0.000 1.035 45 V CA 1.069 63.299 62.300 -0.116 0.000 1.084 45 V CB 0.247 32.019 31.823 -0.085 0.000 0.953 45 V HN 0.787 nan 8.190 nan 0.000 0.483 46 G N 3.191 111.751 108.800 -0.399 0.000 2.194 46 G HA2 -0.174 3.789 3.960 0.005 0.000 0.236 46 G HA3 -0.174 3.789 3.960 0.005 0.000 0.236 46 G C 0.176 174.757 174.900 -0.533 0.000 0.987 46 G CA -0.096 44.728 45.100 -0.460 0.000 0.635 46 G HN 0.699 nan 8.290 nan 0.000 0.520 47 H N 0.356 119.229 119.070 -0.327 0.000 2.508 47 H HA 0.593 5.152 4.556 0.005 0.000 0.344 47 H C -0.310 174.895 175.328 -0.205 0.000 1.192 47 H CA 0.639 56.575 56.048 -0.187 0.000 1.290 47 H CB 1.452 31.140 29.762 -0.123 0.000 1.571 47 H HN 0.091 nan 8.280 nan 0.000 0.555 48 T N 3.229 117.838 114.554 0.092 0.000 2.821 48 T HA 0.378 4.732 4.350 0.005 0.000 0.307 48 T C 0.613 175.342 174.700 0.047 0.000 1.034 48 T CA -0.490 61.655 62.100 0.076 0.000 0.953 48 T CB -0.149 68.796 68.868 0.128 0.000 0.968 48 T HN 0.280 nan 8.240 nan 0.000 0.462 49 I N 2.846 123.426 120.570 0.016 0.000 2.330 49 I HA 0.482 4.655 4.170 0.005 0.000 0.289 49 I C 0.554 176.683 176.117 0.021 0.000 1.001 49 I CA -0.999 60.305 61.300 0.006 0.000 1.193 49 I CB 1.220 39.218 38.000 -0.004 0.000 1.345 49 I HN 0.582 nan 8.210 nan 0.000 0.461 50 A N 7.417 130.242 122.820 0.008 0.000 2.343 50 A HA 0.515 4.838 4.320 0.005 0.000 0.305 50 A C -0.184 177.460 177.584 0.100 0.000 1.308 50 A CA -0.328 51.734 52.037 0.041 0.000 0.949 50 A CB 0.001 18.997 19.000 -0.006 0.000 1.148 50 A HN 0.490 nan 8.150 nan 0.000 0.545 51 V N 3.855 123.829 119.914 0.099 0.000 2.407 51 V HA 0.106 4.230 4.120 0.005 0.000 0.278 51 V C -0.048 176.040 176.094 -0.010 0.000 1.037 51 V CA -0.525 61.825 62.300 0.083 0.000 0.900 51 V CB 0.625 32.500 31.823 0.086 0.000 0.983 51 V HN 0.743 nan 8.190 nan 0.000 0.459 52 Y N 6.013 126.111 120.300 -0.338 0.000 2.526 52 Y HA 0.106 4.660 4.550 0.006 0.000 0.330 52 Y C 1.436 177.208 175.900 -0.213 0.000 1.156 52 Y CA -0.314 57.434 58.100 -0.586 0.000 1.419 52 Y CB 0.693 38.674 38.460 -0.798 0.000 1.250 52 Y HN 0.808 nan 8.280 nan 0.000 0.540 53 N N 2.877 121.232 118.700 -0.575 0.000 2.204 53 N HA 0.196 4.939 4.740 0.005 0.000 0.219 53 N C 0.938 176.168 175.510 -0.467 0.000 1.151 53 N CA 0.537 53.372 53.050 -0.358 0.000 0.867 53 N CB 0.673 39.023 38.487 -0.228 0.000 1.043 53 N HN 0.912 nan 8.380 nan 0.000 0.516 54 G N 0.712 108.925 108.800 -0.979 0.000 2.238 54 G HA2 -0.275 3.688 3.960 0.005 0.000 0.217 54 G HA3 -0.275 3.688 3.960 0.005 0.000 0.217 54 G C 0.687 175.200 174.900 -0.646 0.000 0.996 54 G CA 0.389 45.116 45.100 -0.622 0.000 0.632 54 G HN 0.475 nan 8.290 nan 0.000 0.503 55 K N -0.031 119.890 120.400 -0.799 0.000 2.548 55 K HA 0.297 4.621 4.320 0.005 0.000 0.209 55 K C 0.642 177.124 176.600 -0.196 0.000 1.420 55 K CA 0.930 57.033 56.287 -0.307 0.000 0.985 55 K CB 0.458 32.865 32.500 -0.155 0.000 1.249 55 K HN 0.663 nan 8.250 nan 0.000 0.557 56 Q N -1.097 118.460 119.800 -0.406 0.000 2.687 56 Q HA 0.238 4.581 4.340 0.005 0.000 0.295 56 Q C -1.571 174.297 176.000 -0.220 0.000 0.920 56 Q CA -0.944 54.793 55.803 -0.110 0.000 0.766 56 Q CB 0.792 29.521 28.738 -0.015 0.000 1.467 56 Q HN 0.047 nan 8.270 nan 0.000 0.415 57 H N 0.195 119.287 119.070 0.036 0.000 2.820 57 H HA 0.380 4.939 4.556 0.004 0.000 0.278 57 H C -0.676 174.636 175.328 -0.027 0.000 1.142 57 H CA -0.264 55.770 56.048 -0.023 0.000 1.346 57 H CB 1.019 30.729 29.762 -0.086 0.000 1.438 57 H HN 0.294 nan 8.280 nan 0.000 0.473 58 V N 7.012 126.950 119.914 0.039 0.000 2.415 58 V HA 0.109 4.232 4.120 0.005 0.000 0.267 58 V C -1.761 174.373 176.094 0.066 0.000 1.042 58 V CA -1.596 60.729 62.300 0.042 0.000 1.000 58 V CB 0.294 32.131 31.823 0.024 0.000 1.015 58 V HN 0.669 nan 8.190 nan 0.000 0.478 59 P HA 0.250 nan 4.420 nan 0.000 0.271 59 P C -0.937 176.404 177.300 0.067 0.000 1.216 59 P CA -0.035 63.102 63.100 0.061 0.000 0.776 59 P CB 1.525 33.259 31.700 0.056 0.000 0.881 60 V N 3.920 123.867 119.914 0.056 0.000 2.623 60 V HA 0.196 4.319 4.120 0.005 0.000 0.304 60 V C -0.638 175.469 176.094 0.021 0.000 1.054 60 V CA -0.795 61.525 62.300 0.032 0.000 0.882 60 V CB 1.595 33.408 31.823 -0.016 0.000 1.002 60 V HN 0.475 nan 8.190 nan 0.000 0.424 61 Y N 5.643 125.903 120.300 -0.067 0.000 2.452 61 Y HA 0.483 5.036 4.550 0.005 0.000 0.348 61 Y C 0.304 176.134 175.900 -0.116 0.000 0.985 61 Y CA -0.767 57.293 58.100 -0.066 0.000 1.214 61 Y CB 0.572 39.001 38.460 -0.052 0.000 1.136 61 Y HN 0.492 nan 8.280 nan 0.000 0.523 62 I N 6.581 126.819 120.570 -0.552 0.000 2.598 62 I HA 0.019 4.192 4.170 0.005 0.000 0.284 62 I C 0.597 176.448 176.117 -0.443 0.000 1.140 62 I CA 0.382 61.416 61.300 -0.444 0.000 1.420 62 I CB -0.038 37.782 38.000 -0.301 0.000 1.387 62 I HN 0.686 nan 8.210 nan 0.000 0.553 63 T N 1.346 115.742 114.554 -0.265 0.000 2.916 63 T HA 0.399 4.752 4.350 0.005 0.000 0.292 63 T C 0.790 175.430 174.700 -0.100 0.000 1.055 63 T CA -0.806 61.212 62.100 -0.135 0.000 1.009 63 T CB 2.027 70.869 68.868 -0.043 0.000 1.118 63 T HN 0.542 nan 8.240 nan 0.000 0.497 64 E N 0.454 120.626 120.200 -0.047 0.000 2.267 64 E HA -0.155 4.198 4.350 0.005 0.000 0.197 64 E C 1.317 177.925 176.600 0.013 0.000 0.998 64 E CA 1.001 57.392 56.400 -0.015 0.000 0.830 64 E CB -0.168 29.532 29.700 -0.000 0.000 0.751 64 E HN 0.539 nan 8.360 nan 0.000 0.491 65 N N 0.070 118.771 118.700 0.000 0.000 2.381 65 N HA -0.106 4.637 4.740 0.005 0.000 0.182 65 N C 1.340 176.864 175.510 0.023 0.000 1.025 65 N CA 0.998 54.064 53.050 0.025 0.000 0.888 65 N CB 0.002 38.491 38.487 0.003 0.000 0.965 65 N HN 0.255 nan 8.380 nan 0.000 0.438 66 M N -0.159 119.417 119.600 -0.040 0.000 2.510 66 M HA 0.104 4.587 4.480 0.005 0.000 0.256 66 M C -0.044 176.385 176.300 0.214 0.000 1.132 66 M CA 0.055 55.334 55.300 -0.034 0.000 1.105 66 M CB 0.497 32.850 32.600 -0.412 0.000 1.375 66 M HN -0.233 nan 8.290 nan 0.000 0.477 67 V N 1.920 121.911 119.914 0.129 0.000 2.539 67 V HA 0.060 4.183 4.120 0.005 0.000 0.300 67 V C 1.283 177.479 176.094 0.169 0.000 1.019 67 V CA 1.451 63.820 62.300 0.114 0.000 1.160 67 V CB -0.471 31.387 31.823 0.058 0.000 0.901 67 V HN 0.834 nan 8.190 nan 0.000 0.481 68 G N 3.895 112.767 108.800 0.120 0.000 2.313 68 G HA2 -0.186 3.777 3.960 0.005 0.000 0.215 68 G HA3 -0.186 3.777 3.960 0.005 0.000 0.215 68 G C 0.003 174.905 174.900 0.004 0.000 1.023 68 G CA 0.076 45.192 45.100 0.026 0.000 0.626 68 G HN 0.795 nan 8.290 nan 0.000 0.503 69 H N 1.771 120.920 119.070 0.133 0.000 2.547 69 H HA 0.625 5.184 4.556 0.005 0.000 0.362 69 H C 0.639 176.085 175.328 0.196 0.000 1.181 69 H CA 0.028 56.182 56.048 0.176 0.000 1.376 69 H CB 0.639 30.590 29.762 0.315 0.000 1.488 69 H HN 0.062 nan 8.280 nan 0.000 0.583 70 K N 1.612 122.164 120.400 0.253 0.000 2.202 70 K HA 0.064 4.387 4.320 0.005 0.000 0.264 70 K C 1.262 178.032 176.600 0.282 0.000 1.010 70 K CA -0.179 56.226 56.287 0.197 0.000 0.940 70 K CB 0.800 33.366 32.500 0.111 0.000 0.983 70 K HN 0.547 nan 8.250 nan 0.000 0.475 71 L N 1.103 122.472 121.223 0.245 0.000 2.017 71 L HA -0.162 4.181 4.340 0.005 0.000 0.208 71 L C 2.254 179.274 176.870 0.251 0.000 1.073 71 L CA 1.793 56.808 54.840 0.292 0.000 0.745 71 L CB -0.608 41.562 42.059 0.184 0.000 0.894 71 L HN 0.932 nan 8.230 nan 0.000 0.432 72 G N -0.324 108.555 108.800 0.133 0.000 2.507 72 G HA2 -0.284 3.680 3.960 0.005 0.000 0.221 72 G HA3 -0.284 3.680 3.960 0.005 0.000 0.221 72 G C 1.313 176.198 174.900 -0.026 0.000 1.119 72 G CA 0.780 45.916 45.100 0.059 0.000 0.751 72 G HN 0.479 nan 8.290 nan 0.000 0.574 73 E N -0.533 119.590 120.200 -0.128 0.000 2.331 73 E HA -0.093 4.260 4.350 0.005 0.000 0.199 73 E C 1.126 177.324 176.600 -0.671 0.000 1.008 73 E CA 0.616 56.757 56.400 -0.432 0.000 0.843 73 E CB -0.172 29.153 29.700 -0.625 0.000 0.761 73 E HN 0.678 nan 8.360 nan 0.000 0.507 74 F N -0.835 119.123 119.950 0.014 0.000 2.682 74 F HA 0.350 4.880 4.527 0.005 0.000 0.308 74 F C 0.612 176.414 175.800 0.003 0.000 1.093 74 F CA -0.365 57.637 58.000 0.004 0.000 1.244 74 F CB 1.069 40.071 39.000 0.002 0.000 1.052 74 F HN -0.174 nan 8.300 nan 0.000 0.573 75 A N 1.111 123.990 122.820 0.098 0.000 3.159 75 A HA 0.577 4.900 4.320 0.005 0.000 0.330 75 A C -2.715 174.863 177.584 -0.009 0.000 1.032 75 A CA -1.461 50.604 52.037 0.048 0.000 0.841 75 A CB -0.395 18.631 19.000 0.044 0.000 1.093 75 A HN -0.138 nan 8.150 nan 0.000 0.478 76 P HA 0.099 nan 4.420 nan 0.000 0.268 76 P C 1.402 178.677 177.300 -0.042 0.000 1.204 76 P CA 0.356 63.437 63.100 -0.032 0.000 0.768 76 P CB 0.939 32.627 31.700 -0.019 0.000 0.842 77 T N 0.913 115.440 114.554 -0.046 0.000 2.821 77 T HA -0.085 4.268 4.350 0.005 0.000 0.267 77 T C 0.727 175.408 174.700 -0.032 0.000 1.046 77 T CA 0.825 62.893 62.100 -0.053 0.000 1.139 77 T CB -0.274 68.568 68.868 -0.044 0.000 0.871 77 T HN 0.282 nan 8.240 nan 0.000 0.454 78 R N 1.279 121.773 120.500 -0.010 0.000 2.265 78 R HA 0.401 4.744 4.340 0.005 0.000 0.314 78 R C 0.042 176.376 176.300 0.057 0.000 1.053 78 R CA -0.113 56.006 56.100 0.031 0.000 0.931 78 R CB 0.775 31.095 30.300 0.033 0.000 1.024 78 R HN 0.099 nan 8.270 nan 0.000 0.457 79 T N 2.810 117.402 114.554 0.064 0.000 3.223 79 T HA 0.003 4.357 4.350 0.005 0.000 0.259 79 T C -0.275 174.477 174.700 0.087 0.000 1.015 79 T CA -0.243 61.888 62.100 0.052 0.000 0.908 79 T CB -0.430 68.444 68.868 0.010 0.000 1.054 79 T HN 0.445 nan 8.240 nan 0.000 0.567 80 Y N 3.585 123.879 120.300 -0.009 0.000 2.810 80 Y HA 0.038 4.591 4.550 0.005 0.000 0.332 80 Y C 0.302 176.205 175.900 0.005 0.000 1.243 80 Y CA -0.574 57.525 58.100 -0.001 0.000 1.537 80 Y CB 0.366 38.831 38.460 0.009 0.000 1.265 80 Y HN 0.087 nan 8.280 nan 0.000 0.572 81 R N 5.600 125.814 120.500 -0.477 0.000 2.216 81 R HA 0.329 4.672 4.340 0.005 0.000 0.332 81 R C 0.434 176.448 176.300 -0.476 0.000 1.056 81 R CA -0.081 55.817 56.100 -0.337 0.000 0.901 81 R CB 0.591 30.727 30.300 -0.273 0.000 1.039 81 R HN 0.895 nan 8.270 nan 0.000 0.456 82 G N 1.884 110.654 108.800 -0.050 0.000 2.594 82 G HA2 0.023 3.986 3.960 0.005 0.000 0.243 82 G HA3 0.023 3.986 3.960 0.005 0.000 0.243 82 G C -0.354 174.630 174.900 0.139 0.000 1.229 82 G CA -0.584 44.643 45.100 0.211 0.000 0.843 82 G HN 0.656 nan 8.290 nan 0.000 0.578 83 H N 0.051 119.140 119.070 0.031 0.000 2.819 83 H HA 0.333 4.893 4.556 0.006 0.000 0.303 83 H C 1.310 176.645 175.328 0.011 0.000 1.058 83 H CA 0.218 56.269 56.048 0.005 0.000 1.471 83 H CB 0.897 30.675 29.762 0.026 0.000 1.480 83 H HN 0.939 nan 8.280 nan 0.000 0.517 84 G N 3.442 112.302 108.800 0.101 0.000 2.147 84 G HA2 -0.375 3.588 3.960 0.005 0.000 0.244 84 G HA3 -0.375 3.588 3.960 0.005 0.000 0.244 84 G C 1.197 176.125 174.900 0.047 0.000 1.005 84 G CA 0.530 45.667 45.100 0.062 0.000 0.713 84 G HN 0.719 nan 8.290 nan 0.000 0.515 85 K N 0.834 121.259 120.400 0.041 0.000 2.144 85 K HA -0.238 4.085 4.320 0.005 0.000 0.209 85 K C 2.391 179.004 176.600 0.021 0.000 1.047 85 K CA 2.134 58.441 56.287 0.033 0.000 0.927 85 K CB -0.220 32.288 32.500 0.014 0.000 0.716 85 K HN 0.763 nan 8.250 nan 0.000 0.454 86 E N -0.675 119.533 120.200 0.013 0.000 2.409 86 E HA -0.123 4.230 4.350 0.005 0.000 0.198 86 E C 1.267 177.874 176.600 0.012 0.000 1.024 86 E CA 0.903 57.308 56.400 0.009 0.000 0.861 86 E CB -0.016 29.685 29.700 0.003 0.000 0.788 86 E HN 0.348 nan 8.360 nan 0.000 0.521 87 A N 1.049 123.879 122.820 0.017 0.000 2.275 87 A HA 0.102 4.425 4.320 0.005 0.000 0.212 87 A C 0.737 178.332 177.584 0.017 0.000 1.201 87 A CA -0.286 51.761 52.037 0.015 0.000 0.843 87 A CB -0.062 18.948 19.000 0.017 0.000 0.873 87 A HN 0.011 nan 8.150 nan 0.000 0.492 88 K N 0.591 121.003 120.400 0.020 0.000 2.355 88 K HA 0.412 4.735 4.320 0.005 0.000 0.270 88 K C -0.011 176.599 176.600 0.016 0.000 1.003 88 K CA 0.224 56.523 56.287 0.021 0.000 0.957 88 K CB 0.651 33.167 32.500 0.027 0.000 0.939 88 K HN 0.296 nan 8.250 nan 0.000 0.482 89 A N 2.024 124.853 122.820 0.015 0.000 2.304 89 A HA 0.297 4.620 4.320 0.005 0.000 0.323 89 A C -0.016 177.576 177.584 0.013 0.000 1.195 89 A CA -0.729 51.315 52.037 0.012 0.000 0.826 89 A CB 0.674 19.680 19.000 0.010 0.000 1.184 89 A HN 0.774 nan 8.150 nan 0.000 0.496 90 T N 0.807 115.367 114.554 0.011 0.000 2.900 90 T HA 0.313 4.666 4.350 0.005 0.000 0.307 90 T C 0.098 174.805 174.700 0.011 0.000 1.065 90 T CA -0.546 61.561 62.100 0.011 0.000 1.105 90 T CB 0.261 69.133 68.868 0.007 0.000 0.979 90 T HN 0.501 nan 8.240 nan 0.000 0.544 91 K N 1.721 122.130 120.400 0.015 0.000 2.326 91 K HA 0.145 4.468 4.320 0.005 0.000 0.275 91 K C 0.452 177.058 176.600 0.009 0.000 1.018 91 K CA -0.425 55.871 56.287 0.015 0.000 0.962 91 K CB 0.598 33.112 32.500 0.024 0.000 0.953 91 K HN 0.763 nan 8.250 nan 0.000 0.475 92 K N 2.633 123.037 120.400 0.007 0.000 2.504 92 K HA -0.141 4.183 4.320 0.005 0.000 0.278 92 K C 0.255 176.853 176.600 -0.003 0.000 1.025 92 K CA 0.685 56.974 56.287 0.002 0.000 1.093 92 K CB 0.389 32.891 32.500 0.003 0.000 0.873 92 K HN 0.468 nan 8.250 nan 0.000 0.483 93 K N 0.000 120.393 120.400 -0.011 0.000 2.780 93 K HA 0.000 4.323 4.320 0.005 0.000 0.191 93 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 93 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 93 K HN 0.000 nan 8.250 nan 0.000 0.543