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 1n36_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.302 177.300 0.004 0.000 0.000 16 P CA 0.000 63.102 63.100 0.004 0.000 0.000 16 P CB 0.000 31.702 31.700 0.003 0.000 0.000 17 S N 2.022 117.725 115.700 0.004 0.000 3.818 17 S HA -0.165 4.305 4.470 -0.000 0.000 0.171 17 S C 1.195 175.796 174.600 0.002 0.000 0.475 17 S CA 0.695 58.897 58.200 0.003 0.000 1.379 17 S CB -0.313 62.891 63.200 0.006 0.000 1.480 17 S HN 0.240 nan 8.310 nan 0.000 0.313 18 R N 3.029 123.529 120.500 0.000 0.000 1.966 18 R HA 0.037 4.377 4.340 -0.000 0.000 0.170 18 R C 1.476 177.774 176.300 -0.002 0.000 1.036 18 R CA 1.238 57.338 56.100 -0.000 0.000 1.316 18 R CB -0.769 29.530 30.300 -0.001 0.000 0.696 18 R HN 0.844 nan 8.270 nan 0.000 0.572 19 K N -0.578 119.820 120.400 -0.004 0.000 2.573 19 K HA -0.266 4.054 4.320 -0.000 0.000 0.146 19 K C -0.589 176.007 176.600 -0.007 0.000 1.388 19 K CA 1.454 57.737 56.287 -0.007 0.000 0.810 19 K CB -1.203 31.290 32.500 -0.011 0.000 0.547 19 K HN 0.447 nan 8.250 nan 0.000 1.018 20 A N 1.339 124.153 122.820 -0.011 0.000 2.385 20 A HA 0.497 4.817 4.320 -0.000 0.000 0.290 20 A C -0.955 176.620 177.584 -0.015 0.000 1.094 20 A CA -0.935 51.096 52.037 -0.009 0.000 0.729 20 A CB 1.214 20.209 19.000 -0.009 0.000 1.194 20 A HN 0.467 nan 8.150 nan 0.000 0.442 21 K N 0.880 121.276 120.400 -0.006 0.000 2.457 21 K HA 0.157 4.477 4.320 -0.000 0.000 0.269 21 K C 1.358 177.943 176.600 -0.026 0.000 0.969 21 K CA 0.169 56.453 56.287 -0.005 0.000 0.921 21 K CB 0.047 32.560 32.500 0.022 0.000 0.940 21 K HN 0.395 nan 8.250 nan 0.000 0.517 22 V N 1.243 121.121 119.914 -0.059 0.000 2.205 22 V HA -0.295 3.825 4.120 -0.000 0.000 0.160 22 V C 2.054 178.137 176.094 -0.018 0.000 0.831 22 V CA 1.441 63.654 62.300 -0.145 0.000 1.186 22 V CB -0.542 31.011 31.823 -0.450 0.000 0.727 22 V HN 0.985 nan 8.190 nan 0.000 0.457 23 K N -0.716 119.742 120.400 0.097 0.000 5.968 23 K HA -0.446 3.874 4.320 -0.000 0.000 0.416 23 K C 1.773 178.432 176.600 0.098 0.000 0.672 23 K CA 2.710 59.108 56.287 0.185 0.000 1.347 23 K CB -1.492 31.090 32.500 0.137 0.000 1.063 23 K HN 0.642 nan 8.250 nan 0.000 0.824 24 A N -0.115 122.733 122.820 0.045 0.000 1.883 24 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 24 A C 1.983 179.580 177.584 0.021 0.000 1.186 24 A CA 3.034 55.086 52.037 0.024 0.000 0.624 24 A CB -1.188 17.819 19.000 0.011 0.000 0.822 24 A HN 0.822 nan 8.150 nan 0.000 0.444 25 T N -2.523 112.034 114.554 0.005 0.000 3.440 25 T HA 0.356 4.706 4.350 -0.000 0.000 0.260 25 T C 0.284 174.988 174.700 0.007 0.000 1.188 25 T CA 0.669 62.763 62.100 -0.009 0.000 1.020 25 T CB -0.744 68.100 68.868 -0.041 0.000 0.963 25 T HN 0.137 nan 8.240 nan 0.000 0.556 26 L N -1.668 119.586 121.223 0.052 0.000 2.441 26 L HA 0.870 5.210 4.340 -0.000 0.000 0.240 26 L C 0.693 177.632 176.870 0.114 0.000 1.145 26 L CA -0.780 54.126 54.840 0.110 0.000 1.025 26 L CB 0.617 42.813 42.059 0.228 0.000 1.585 26 L HN 0.191 nan 8.230 nan 0.000 0.410 27 G N -1.502 107.399 108.800 0.169 0.000 3.183 27 G HA2 0.503 4.463 3.960 -0.000 0.000 0.247 27 G HA3 0.503 4.463 3.960 -0.000 0.000 0.247 27 G C -1.205 173.725 174.900 0.049 0.000 1.211 27 G CA -0.428 44.726 45.100 0.090 0.000 0.835 27 G HN 0.344 nan 8.290 nan 0.000 0.604 28 E N 1.152 121.358 120.200 0.010 0.000 2.127 28 E HA 0.285 4.635 4.350 -0.000 0.000 0.295 28 E C -0.279 176.335 176.600 0.024 0.000 1.155 28 E CA -0.090 56.281 56.400 -0.048 0.000 1.201 28 E CB -0.652 29.032 29.700 -0.026 0.000 1.083 28 E HN 0.338 nan 8.360 nan 0.000 0.472 29 F N -1.182 118.787 119.950 0.032 0.000 2.411 29 F HA 0.503 5.030 4.527 -0.000 0.000 0.324 29 F C 0.255 176.066 175.800 0.018 0.000 1.086 29 F CA -2.087 55.931 58.000 0.030 0.000 1.028 29 F CB 0.695 39.729 39.000 0.057 0.000 1.284 29 F HN -0.113 nan 8.300 nan 0.000 0.501 30 D N 1.813 122.491 120.400 0.462 0.000 2.494 30 D HA 0.133 4.773 4.640 -0.000 0.000 0.217 30 D C 0.785 177.321 176.300 0.393 0.000 1.153 30 D CA -0.080 54.085 54.000 0.273 0.000 0.954 30 D CB 0.165 41.041 40.800 0.127 0.000 1.034 30 D HN 0.752 nan 8.370 nan 0.000 0.518 31 L N 3.107 124.572 121.223 0.404 0.000 2.651 31 L HA -0.052 4.288 4.340 -0.000 0.000 0.236 31 L C 1.810 178.761 176.870 0.136 0.000 1.173 31 L CA 0.857 55.935 54.840 0.396 0.000 0.843 31 L CB -0.092 42.076 42.059 0.181 0.000 0.964 31 L HN 0.364 nan 8.230 nan 0.000 0.454 32 R N -1.020 119.543 120.500 0.105 0.000 2.316 32 R HA 0.027 4.367 4.340 -0.000 0.000 0.201 32 R C 0.274 176.610 176.300 0.061 0.000 0.888 32 R CA -0.155 55.984 56.100 0.065 0.000 1.041 32 R CB 0.314 30.647 30.300 0.056 0.000 1.115 32 R HN 0.238 nan 8.270 nan 0.000 0.559 33 D N 0.553 120.961 120.400 0.013 0.000 2.382 33 D HA -0.083 4.557 4.640 -0.000 0.000 0.259 33 D C 0.926 177.164 176.300 -0.103 0.000 1.224 33 D CA 0.002 53.940 54.000 -0.103 0.000 0.894 33 D CB 0.553 41.273 40.800 -0.134 0.000 1.127 33 D HN 0.297 nan 8.370 nan 0.000 0.487 34 Y N 3.063 123.351 120.300 -0.020 0.000 2.263 34 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 34 Y C 2.007 177.890 175.900 -0.028 0.000 1.130 34 Y CA 0.425 58.506 58.100 -0.031 0.000 1.179 34 Y CB -0.376 38.069 38.460 -0.025 0.000 0.998 34 Y HN 0.207 nan 8.280 nan 0.000 0.532 35 R N 1.222 121.511 120.500 -0.352 0.000 2.078 35 R HA -0.150 4.190 4.340 -0.000 0.000 0.224 35 R C 0.872 177.110 176.300 -0.104 0.000 1.149 35 R CA 1.035 57.041 56.100 -0.157 0.000 0.916 35 R CB -0.845 29.305 30.300 -0.250 0.000 0.821 35 R HN 0.409 nan 8.270 nan 0.000 0.434 36 N N 2.023 120.638 118.700 -0.141 0.000 2.206 36 N HA -0.102 4.638 4.740 -0.000 0.000 0.283 36 N C 0.663 176.127 175.510 -0.076 0.000 1.385 36 N CA -0.489 52.505 53.050 -0.093 0.000 1.002 36 N CB 0.385 38.817 38.487 -0.093 0.000 1.423 36 N HN 0.116 nan 8.380 nan 0.000 0.488 37 V N 1.681 121.564 119.914 -0.052 0.000 5.164 37 V HA 0.186 4.306 4.120 -0.000 0.000 0.266 37 V C 1.328 177.391 176.094 -0.053 0.000 1.222 37 V CA 0.122 62.398 62.300 -0.041 0.000 0.667 37 V CB -0.166 31.645 31.823 -0.020 0.000 1.200 37 V HN 0.715 nan 8.190 nan 0.000 0.347 38 E N -1.036 119.140 120.200 -0.040 0.000 3.414 38 E HA -0.352 3.998 4.350 -0.000 0.000 0.386 38 E C 1.387 177.946 176.600 -0.068 0.000 1.447 38 E CA 2.310 58.681 56.400 -0.047 0.000 1.430 38 E CB -2.028 27.644 29.700 -0.046 0.000 1.533 38 E HN 1.082 nan 8.360 nan 0.000 0.423 39 V N 2.647 122.498 119.914 -0.104 0.000 2.218 39 V HA -0.309 3.812 4.120 -0.000 0.000 0.251 39 V C 2.614 178.638 176.094 -0.117 0.000 1.057 39 V CA 3.577 65.766 62.300 -0.184 0.000 1.022 39 V CB -0.818 30.814 31.823 -0.318 0.000 0.645 39 V HN 0.478 nan 8.190 nan 0.000 0.451 40 L N -0.210 120.928 121.223 -0.141 0.000 2.197 40 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 40 L C 2.619 179.567 176.870 0.130 0.000 1.095 40 L CA 2.370 57.186 54.840 -0.039 0.000 0.764 40 L CB -0.492 41.496 42.059 -0.118 0.000 0.897 40 L HN 0.472 nan 8.230 nan 0.000 0.436 41 K N -0.704 119.725 120.400 0.049 0.000 2.432 41 K HA -0.058 4.262 4.320 -0.000 0.000 0.196 41 K C 1.984 178.604 176.600 0.034 0.000 1.038 41 K CA 0.338 56.650 56.287 0.042 0.000 0.986 41 K CB 0.015 32.513 32.500 -0.004 0.000 0.782 41 K HN 0.395 nan 8.250 nan 0.000 0.485 42 R N 0.336 120.817 120.500 -0.033 0.000 2.148 42 R HA -0.034 4.306 4.340 -0.000 0.000 0.227 42 R C 0.548 176.709 176.300 -0.232 0.000 1.103 42 R CA 0.829 56.802 56.100 -0.211 0.000 0.983 42 R CB -0.083 29.968 30.300 -0.415 0.000 0.874 42 R HN 0.105 nan 8.270 nan 0.000 0.451 43 F N 1.363 121.282 119.950 -0.051 0.000 2.798 43 F HA 0.142 4.669 4.527 0.000 0.000 0.324 43 F C 0.050 175.833 175.800 -0.029 0.000 1.210 43 F CA 0.217 58.200 58.000 -0.028 0.000 1.379 43 F CB -0.137 38.851 39.000 -0.020 0.000 1.368 43 F HN -0.179 nan 8.300 nan 0.000 0.565 44 L N -0.062 121.208 121.223 0.079 0.000 2.401 44 L HA 0.389 4.729 4.340 -0.000 0.000 0.266 44 L C 0.467 177.349 176.870 0.019 0.000 0.991 44 L CA -0.675 54.194 54.840 0.048 0.000 0.818 44 L CB 2.059 44.137 42.059 0.031 0.000 1.321 44 L HN 0.235 nan 8.230 nan 0.000 0.413 45 S N 1.054 116.766 115.700 0.020 0.000 2.634 45 S HA 0.044 4.514 4.470 -0.000 0.000 0.254 45 S C 1.026 175.630 174.600 0.007 0.000 1.299 45 S CA -0.094 58.113 58.200 0.012 0.000 0.974 45 S CB 0.881 64.090 63.200 0.016 0.000 1.001 45 S HN 0.640 nan 8.310 nan 0.000 0.584 46 E N 0.683 120.885 120.200 0.005 0.000 2.204 46 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 46 E C 0.909 177.515 176.600 0.009 0.000 0.990 46 E CA 1.297 57.699 56.400 0.003 0.000 0.821 46 E CB -0.720 28.982 29.700 0.003 0.000 0.750 46 E HN 0.752 nan 8.360 nan 0.000 0.477 47 T N -2.191 112.371 114.554 0.013 0.000 3.051 47 T HA 0.351 4.701 4.350 -0.000 0.000 0.356 47 T C 1.269 175.981 174.700 0.020 0.000 1.204 47 T CA -0.090 62.021 62.100 0.018 0.000 0.990 47 T CB 0.249 69.130 68.868 0.021 0.000 1.628 47 T HN 0.208 nan 8.240 nan 0.000 0.550 48 G N -0.745 108.070 108.800 0.025 0.000 2.921 48 G HA2 0.140 4.100 3.960 -0.000 0.000 0.213 48 G HA3 0.140 4.100 3.960 -0.000 0.000 0.213 48 G C 0.264 175.169 174.900 0.007 0.000 1.143 48 G CA -0.293 44.819 45.100 0.019 0.000 0.764 48 G HN 0.450 nan 8.290 nan 0.000 0.542 49 K N 0.362 120.771 120.400 0.016 0.000 2.542 49 K HA 0.087 4.407 4.320 -0.000 0.000 0.276 49 K C -0.007 176.602 176.600 0.014 0.000 0.963 49 K CA 0.230 56.525 56.287 0.013 0.000 0.975 49 K CB 1.017 33.528 32.500 0.020 0.000 0.901 49 K HN 0.080 nan 8.250 nan 0.000 0.506 50 I N 2.857 123.434 120.570 0.011 0.000 2.519 50 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 50 I C 0.404 176.550 176.117 0.049 0.000 1.047 50 I CA -0.393 60.923 61.300 0.028 0.000 1.381 50 I CB 0.522 38.528 38.000 0.010 0.000 1.417 50 I HN 0.302 nan 8.210 nan 0.000 0.540 51 L N 7.956 129.232 121.223 0.088 0.000 2.426 51 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 51 L C -1.949 174.972 176.870 0.084 0.000 1.169 51 L CA -1.521 53.373 54.840 0.088 0.000 0.836 51 L CB 0.132 42.263 42.059 0.119 0.000 1.112 51 L HN 0.373 nan 8.230 nan 0.000 0.465 52 P HA 0.176 nan 4.420 nan 0.000 0.281 52 P C 0.089 177.426 177.300 0.060 0.000 1.249 52 P CA -0.658 62.472 63.100 0.050 0.000 0.810 52 P CB 0.993 32.714 31.700 0.035 0.000 1.008 53 R N 1.708 122.238 120.500 0.051 0.000 2.165 53 R HA -0.207 4.133 4.340 -0.000 0.000 0.254 53 R C 2.179 178.509 176.300 0.050 0.000 1.153 53 R CA 1.809 57.941 56.100 0.052 0.000 0.971 53 R CB -0.831 29.490 30.300 0.035 0.000 0.878 53 R HN 0.598 nan 8.270 nan 0.000 0.449 54 R N -0.267 120.256 120.500 0.038 0.000 2.133 54 R HA -0.102 4.238 4.340 -0.000 0.000 0.247 54 R C 2.059 178.379 176.300 0.033 0.000 1.151 54 R CA 1.192 57.310 56.100 0.030 0.000 0.971 54 R CB -0.153 30.161 30.300 0.023 0.000 0.866 54 R HN 0.100 nan 8.270 nan 0.000 0.447 55 R N -0.239 120.286 120.500 0.041 0.000 2.334 55 R HA 0.030 4.370 4.340 -0.000 0.000 0.212 55 R C 1.455 177.785 176.300 0.051 0.000 0.897 55 R CA 0.896 57.017 56.100 0.035 0.000 1.056 55 R CB 0.646 30.961 30.300 0.024 0.000 1.046 55 R HN 0.285 nan 8.270 nan 0.000 0.513 56 T N -3.076 111.539 114.554 0.101 0.000 3.129 56 T HA 0.113 4.463 4.350 -0.000 0.000 0.267 56 T C 1.119 175.918 174.700 0.164 0.000 1.018 56 T CA 0.416 62.623 62.100 0.179 0.000 0.903 56 T CB 0.371 69.450 68.868 0.351 0.000 1.067 56 T HN 0.244 nan 8.240 nan 0.000 0.549 57 G N 1.991 110.848 108.800 0.094 0.000 2.483 57 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.309 57 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.309 57 G C 0.093 175.041 174.900 0.080 0.000 0.908 57 G CA 0.835 45.977 45.100 0.071 0.000 0.943 57 G HN 0.663 nan 8.290 nan 0.000 0.511 58 L N -0.329 120.952 121.223 0.098 0.000 2.448 58 L HA 0.567 4.907 4.340 -0.000 0.000 0.258 58 L C 1.356 178.250 176.870 0.039 0.000 1.104 58 L CA -0.304 54.583 54.840 0.079 0.000 0.800 58 L CB 1.283 43.402 42.059 0.099 0.000 1.241 58 L HN 0.361 nan 8.230 nan 0.000 0.472 59 S N -0.631 115.080 115.700 0.019 0.000 2.652 59 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 59 S C 1.035 175.639 174.600 0.007 0.000 1.243 59 S CA -0.179 58.025 58.200 0.007 0.000 0.999 59 S CB 1.471 64.668 63.200 -0.005 0.000 0.973 59 S HN 0.772 nan 8.310 nan 0.000 0.544 60 G N 1.295 110.098 108.800 0.004 0.000 2.476 60 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 60 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 60 G C 1.300 176.199 174.900 -0.002 0.000 1.164 60 G CA 1.178 46.280 45.100 0.003 0.000 0.768 60 G HN 0.796 nan 8.290 nan 0.000 0.560 61 K N 0.307 120.704 120.400 -0.005 0.000 1.984 61 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 61 K C 2.491 179.084 176.600 -0.013 0.000 1.046 61 K CA 1.395 57.677 56.287 -0.009 0.000 0.934 61 K CB -0.214 32.280 32.500 -0.011 0.000 0.717 61 K HN 0.433 nan 8.250 nan 0.000 0.438 62 E N 0.393 120.585 120.200 -0.015 0.000 2.035 62 E HA -0.341 4.009 4.350 -0.000 0.000 0.204 62 E C 2.134 178.722 176.600 -0.021 0.000 1.025 62 E CA 1.967 58.355 56.400 -0.020 0.000 0.835 62 E CB -0.222 29.468 29.700 -0.017 0.000 0.764 62 E HN 0.271 nan 8.360 nan 0.000 0.457 63 Q N 1.281 121.075 119.800 -0.009 0.000 2.047 63 Q HA -0.266 4.074 4.340 -0.000 0.000 0.211 63 Q C 2.059 178.042 176.000 -0.028 0.000 1.005 63 Q CA 2.204 57.999 55.803 -0.013 0.000 0.866 63 Q CB -0.307 28.436 28.738 0.008 0.000 0.938 63 Q HN 0.143 nan 8.270 nan 0.000 0.414 64 R N -0.581 119.908 120.500 -0.018 0.000 2.119 64 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 64 R C 2.282 178.566 176.300 -0.027 0.000 1.146 64 R CA 1.919 58.007 56.100 -0.019 0.000 0.962 64 R CB -0.384 29.908 30.300 -0.012 0.000 0.863 64 R HN 0.469 nan 8.270 nan 0.000 0.442 65 I N 0.101 120.653 120.570 -0.028 0.000 2.233 65 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 65 I C 2.270 178.356 176.117 -0.051 0.000 1.093 65 I CA 0.433 61.716 61.300 -0.028 0.000 1.380 65 I CB -0.332 37.659 38.000 -0.015 0.000 1.067 65 I HN 0.218 nan 8.210 nan 0.000 0.413 66 L N 1.719 122.890 121.223 -0.087 0.000 2.034 66 L HA -0.277 4.063 4.340 -0.000 0.000 0.217 66 L C 2.579 179.373 176.870 -0.127 0.000 1.077 66 L CA 2.234 56.973 54.840 -0.168 0.000 0.769 66 L CB -0.963 40.916 42.059 -0.301 0.000 0.890 66 L HN 0.244 nan 8.230 nan 0.000 0.435 67 A N -0.301 122.466 122.820 -0.089 0.000 1.863 67 A HA -0.380 3.940 4.320 -0.000 0.000 0.218 67 A C 2.505 180.052 177.584 -0.061 0.000 1.233 67 A CA 2.719 54.717 52.037 -0.066 0.000 0.655 67 A CB -1.012 17.963 19.000 -0.042 0.000 0.839 67 A HN 0.579 nan 8.150 nan 0.000 0.454 68 K N -1.353 119.019 120.400 -0.046 0.000 2.063 68 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 68 K C 2.091 178.670 176.600 -0.034 0.000 1.048 68 K CA 1.897 58.162 56.287 -0.037 0.000 0.928 68 K CB -0.450 32.036 32.500 -0.023 0.000 0.713 68 K HN 0.550 nan 8.250 nan 0.000 0.442 69 T N 2.177 116.713 114.554 -0.030 0.000 2.474 69 T HA -0.205 4.145 4.350 -0.000 0.000 0.254 69 T C 1.879 176.563 174.700 -0.027 0.000 1.191 69 T CA 1.744 63.843 62.100 -0.003 0.000 1.231 69 T CB -0.401 68.450 68.868 -0.028 0.000 0.865 69 T HN 0.187 nan 8.240 nan 0.000 0.398 70 I N 1.069 121.595 120.570 -0.073 0.000 2.496 70 I HA -0.445 3.725 4.170 -0.000 0.000 0.220 70 I C 2.601 178.653 176.117 -0.107 0.000 0.937 70 I CA 2.083 63.329 61.300 -0.090 0.000 1.248 70 I CB -0.549 37.386 38.000 -0.110 0.000 0.955 70 I HN 0.393 nan 8.210 nan 0.000 0.374 71 K N -0.176 120.149 120.400 -0.124 0.000 2.137 71 K HA -0.320 4.000 4.320 -0.000 0.000 0.216 71 K C 2.085 178.615 176.600 -0.117 0.000 1.052 71 K CA 2.223 58.422 56.287 -0.146 0.000 0.939 71 K CB -0.377 32.070 32.500 -0.089 0.000 0.724 71 K HN 0.380 nan 8.250 nan 0.000 0.465 72 R N -0.018 120.438 120.500 -0.074 0.000 2.096 72 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 72 R C 2.525 178.806 176.300 -0.032 0.000 1.134 72 R CA 1.401 57.459 56.100 -0.069 0.000 0.917 72 R CB -0.645 29.590 30.300 -0.109 0.000 0.832 72 R HN 0.293 nan 8.270 nan 0.000 0.430 73 A N 1.614 124.445 122.820 0.018 0.000 1.915 73 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 73 A C 2.153 179.742 177.584 0.008 0.000 1.198 73 A CA 2.120 54.189 52.037 0.054 0.000 0.647 73 A CB -0.712 18.315 19.000 0.045 0.000 0.825 73 A HN 0.339 nan 8.150 nan 0.000 0.456 74 R N -0.727 119.719 120.500 -0.090 0.000 2.119 74 R HA -0.163 4.177 4.340 -0.000 0.000 0.246 74 R C 2.090 178.448 176.300 0.098 0.000 1.146 74 R CA 1.790 57.773 56.100 -0.194 0.000 0.962 74 R CB -0.629 29.248 30.300 -0.704 0.000 0.863 74 R HN 0.623 nan 8.270 nan 0.000 0.442 75 I N 0.975 121.607 120.570 0.103 0.000 2.127 75 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 75 I C 1.806 178.009 176.117 0.144 0.000 1.075 75 I CA 1.253 62.676 61.300 0.204 0.000 1.334 75 I CB -0.224 37.834 38.000 0.098 0.000 1.040 75 I HN 0.185 nan 8.210 nan 0.000 0.405 76 L N 1.587 122.862 121.223 0.086 0.000 2.821 76 L HA 0.007 4.347 4.340 -0.000 0.000 0.254 76 L C 0.903 177.828 176.870 0.091 0.000 1.151 76 L CA -0.013 54.874 54.840 0.079 0.000 0.937 76 L CB -1.407 40.703 42.059 0.085 0.000 1.141 76 L HN 0.463 nan 8.230 nan 0.000 0.425 77 G N 0.672 109.549 108.800 0.129 0.000 2.306 77 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.274 77 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.274 77 G C 0.447 175.399 174.900 0.086 0.000 0.890 77 G CA 0.354 45.531 45.100 0.128 0.000 1.298 77 G HN 0.511 nan 8.290 nan 0.000 0.445 78 L N -0.826 120.440 121.223 0.072 0.000 3.128 78 L HA 0.413 4.753 4.340 -0.000 0.000 0.277 78 L C 0.141 177.027 176.870 0.027 0.000 1.171 78 L CA -0.034 54.834 54.840 0.046 0.000 1.008 78 L CB 0.466 42.553 42.059 0.045 0.000 1.442 78 L HN 0.261 nan 8.230 nan 0.000 0.584 79 L N 0.472 121.705 121.223 0.017 0.000 2.431 79 L HA 0.494 4.834 4.340 -0.000 0.000 0.266 79 L C -2.436 174.438 176.870 0.007 0.000 0.978 79 L CA -1.423 53.412 54.840 -0.008 0.000 0.822 79 L CB 1.373 43.402 42.059 -0.051 0.000 1.310 79 L HN -0.237 nan 8.230 nan 0.000 0.409 80 P HA 0.041 nan 4.420 nan 0.000 0.263 80 P C 0.545 177.890 177.300 0.074 0.000 1.195 80 P CA 0.095 63.242 63.100 0.078 0.000 0.762 80 P CB 0.424 32.158 31.700 0.057 0.000 0.799 81 F N 1.495 121.450 119.950 0.010 0.000 2.365 81 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 81 F C 1.634 177.440 175.800 0.009 0.000 1.090 81 F CA 1.478 59.483 58.000 0.009 0.000 1.408 81 F CB 0.264 39.268 39.000 0.006 0.000 1.060 81 F HN 0.341 nan 8.300 nan 0.000 0.534 82 T N -0.864 113.797 114.554 0.177 0.000 3.033 82 T HA 0.269 4.619 4.350 -0.000 0.000 0.362 82 T C -1.527 173.217 174.700 0.073 0.000 1.723 82 T CA -0.842 61.319 62.100 0.102 0.000 1.110 82 T CB 0.944 69.873 68.868 0.102 0.000 1.515 82 T HN 0.026 nan 8.240 nan 0.000 0.484 83 E N 1.768 121.998 120.200 0.049 0.000 2.369 83 E HA 0.433 4.783 4.350 -0.000 0.000 0.270 83 E C -0.907 175.710 176.600 0.028 0.000 0.909 83 E CA -1.194 55.227 56.400 0.036 0.000 0.775 83 E CB 2.198 31.916 29.700 0.029 0.000 1.270 83 E HN 0.477 nan 8.360 nan 0.000 0.445 84 K N 1.327 121.740 120.400 0.022 0.000 2.379 84 K HA 0.108 4.428 4.320 -0.000 0.000 0.284 84 K C -0.147 176.461 176.600 0.014 0.000 1.044 84 K CA -0.521 55.776 56.287 0.017 0.000 0.974 84 K CB 0.443 32.952 32.500 0.014 0.000 0.962 84 K HN 0.175 nan 8.250 nan 0.000 0.474 85 L N 5.724 126.954 121.223 0.013 0.000 2.536 85 L HA 0.014 4.354 4.340 -0.000 0.000 0.282 85 L C -0.396 176.479 176.870 0.008 0.000 1.174 85 L CA -0.122 54.724 54.840 0.010 0.000 0.989 85 L CB -0.336 41.729 42.059 0.010 0.000 1.311 85 L HN 0.353 nan 8.230 nan 0.000 0.455 86 V N 5.034 124.952 119.914 0.007 0.000 2.475 86 V HA 0.379 4.499 4.120 -0.000 0.000 0.292 86 V C 0.575 176.671 176.094 0.004 0.000 1.003 86 V CA -0.563 61.740 62.300 0.005 0.000 1.120 86 V CB -0.681 31.144 31.823 0.005 0.000 0.937 86 V HN 0.929 nan 8.190 nan 0.000 0.476 87 R N 1.730 122.233 120.500 0.004 0.000 5.094 87 R HA 0.050 4.390 4.340 -0.000 0.000 0.183 87 R C -0.693 175.609 176.300 0.004 0.000 0.774 87 R CA -0.184 55.918 56.100 0.003 0.000 0.942 87 R CB -0.592 29.709 30.300 0.002 0.000 1.379 87 R HN 1.016 nan 8.270 nan 0.000 0.503 88 K N 0.000 120.402 120.400 0.003 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543