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 1r8d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKYQVKQVAE ISGVSIRTLH HYDNIELLNP SALTDAGYRL YSDADLERLQ DATA SEQUENCE QILFFKEIGF RLDEIKEMLD HPNFDRKAAL QSQKEILMKK KQRMDEMIQT DATA SEQUENCE IDRTLLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.170 176.300 -0.217 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 K N 1.044 121.262 120.400 -0.302 0.000 2.207 2 K HA 0.833 5.152 4.320 -0.001 0.000 0.255 2 K C -1.663 174.719 176.600 -0.362 0.000 0.941 2 K CA -0.126 56.051 56.287 -0.184 0.000 0.825 2 K CB 1.216 33.691 32.500 -0.042 0.000 1.119 2 K HN 0.276 nan 8.250 nan 0.000 0.430 3 Y N 0.423 120.796 120.300 0.121 0.000 2.485 3 Y HA 0.366 4.915 4.550 -0.001 0.000 0.345 3 Y C 0.194 176.215 175.900 0.202 0.000 0.998 3 Y CA -1.075 57.104 58.100 0.131 0.000 1.059 3 Y CB 1.647 40.170 38.460 0.106 0.000 1.234 3 Y HN 0.466 nan 8.280 nan 0.000 0.461 4 Q N 0.495 120.473 119.800 0.296 0.000 2.241 4 Q HA 0.519 4.859 4.340 -0.001 0.000 0.262 4 Q C 0.888 177.019 176.000 0.218 0.000 1.014 4 Q CA -0.710 55.249 55.803 0.261 0.000 0.885 4 Q CB 1.986 30.831 28.738 0.178 0.000 1.311 4 Q HN 0.661 nan 8.270 nan 0.000 0.461 5 V N -0.983 119.046 119.914 0.192 0.000 2.236 5 V HA -0.427 3.693 4.120 -0.001 0.000 0.255 5 V C 2.236 178.321 176.094 -0.014 0.000 1.068 5 V CA 2.634 64.970 62.300 0.061 0.000 1.044 5 V CB -1.204 30.627 31.823 0.013 0.000 0.653 5 V HN 0.993 nan 8.190 nan 0.000 0.448 6 K N 1.131 121.532 120.400 0.001 0.000 2.052 6 K HA -0.298 4.021 4.320 -0.001 0.000 0.215 6 K C 2.201 178.798 176.600 -0.005 0.000 1.053 6 K CA 2.692 58.973 56.287 -0.010 0.000 0.934 6 K CB -0.710 31.797 32.500 0.010 0.000 0.717 6 K HN 0.806 nan 8.250 nan 0.000 0.450 7 Q N -0.245 119.580 119.800 0.042 0.000 1.965 7 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 7 Q C 2.138 178.126 176.000 -0.021 0.000 0.981 7 Q CA 1.707 57.546 55.803 0.060 0.000 0.834 7 Q CB -0.642 28.210 28.738 0.189 0.000 0.900 7 Q HN 0.279 nan 8.270 nan 0.000 0.426 8 V N 1.111 120.994 119.914 -0.052 0.000 2.317 8 V HA -0.335 3.784 4.120 -0.001 0.000 0.251 8 V C 2.098 178.063 176.094 -0.215 0.000 1.065 8 V CA 2.365 64.536 62.300 -0.216 0.000 1.049 8 V CB -0.875 30.720 31.823 -0.379 0.000 0.651 8 V HN 0.455 nan 8.190 nan 0.000 0.450 9 A N -0.269 122.441 122.820 -0.183 0.000 1.865 9 A HA -0.311 4.008 4.320 -0.001 0.000 0.217 9 A C 2.268 179.777 177.584 -0.126 0.000 1.191 9 A CA 2.219 54.152 52.037 -0.173 0.000 0.623 9 A CB -0.899 18.008 19.000 -0.155 0.000 0.826 9 A HN 0.803 nan 8.150 nan 0.000 0.444 10 E N -0.423 119.723 120.200 -0.089 0.000 2.160 10 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 10 E C 1.769 178.329 176.600 -0.066 0.000 0.991 10 E CA 1.239 57.602 56.400 -0.062 0.000 0.810 10 E CB -0.212 29.467 29.700 -0.034 0.000 0.742 10 E HN 0.672 nan 8.360 nan 0.000 0.466 11 I N 0.529 121.044 120.570 -0.091 0.000 2.617 11 I HA -0.146 4.023 4.170 -0.001 0.000 0.256 11 I C 2.141 178.192 176.117 -0.110 0.000 1.167 11 I CA 1.090 62.328 61.300 -0.102 0.000 1.469 11 I CB 0.052 37.954 38.000 -0.163 0.000 1.098 11 I HN 0.194 nan 8.210 nan 0.000 0.436 12 S N -0.960 114.662 115.700 -0.130 0.000 2.511 12 S HA 0.288 4.758 4.470 -0.001 0.000 0.214 12 S C 1.595 176.139 174.600 -0.093 0.000 0.997 12 S CA 0.402 58.528 58.200 -0.123 0.000 0.908 12 S CB 1.021 64.122 63.200 -0.165 0.000 0.803 12 S HN 0.506 nan 8.310 nan 0.000 0.504 13 G N 1.188 109.935 108.800 -0.088 0.000 2.268 13 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.240 13 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.240 13 G C 0.318 175.166 174.900 -0.086 0.000 1.010 13 G CA 0.266 45.324 45.100 -0.069 0.000 0.618 13 G HN 1.557 nan 8.290 nan 0.000 0.516 14 V N 0.498 120.339 119.914 -0.121 0.000 3.214 14 V HA 0.837 4.956 4.120 -0.001 0.000 0.306 14 V C 0.858 176.852 176.094 -0.168 0.000 1.078 14 V CA 0.296 62.503 62.300 -0.154 0.000 1.077 14 V CB 1.427 33.115 31.823 -0.224 0.000 1.121 14 V HN 1.560 nan 8.190 nan 0.000 0.468 15 S N 1.590 117.183 115.700 -0.178 0.000 2.632 15 S HA 0.448 4.917 4.470 -0.001 0.000 0.271 15 S C 0.858 175.322 174.600 -0.228 0.000 1.260 15 S CA -0.366 57.735 58.200 -0.166 0.000 1.010 15 S CB 0.879 64.000 63.200 -0.131 0.000 0.965 15 S HN 0.696 nan 8.310 nan 0.000 0.534 16 I N 0.595 121.035 120.570 -0.218 0.000 2.208 16 I HA -0.171 3.999 4.170 -0.001 0.000 0.245 16 I C 2.882 178.715 176.117 -0.473 0.000 1.097 16 I CA 1.431 62.534 61.300 -0.328 0.000 1.363 16 I CB -0.351 37.498 38.000 -0.253 0.000 1.051 16 I HN 0.702 nan 8.210 nan 0.000 0.413 17 R N 1.048 121.391 120.500 -0.262 0.000 2.117 17 R HA -0.174 4.166 4.340 -0.001 0.000 0.243 17 R C 2.076 178.296 176.300 -0.134 0.000 1.143 17 R CA 2.358 58.383 56.100 -0.126 0.000 0.968 17 R CB -1.248 29.037 30.300 -0.026 0.000 0.863 17 R HN 0.274 nan 8.270 nan 0.000 0.444 18 T N 1.281 115.691 114.554 -0.240 0.000 2.708 18 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 18 T C 1.804 176.231 174.700 -0.456 0.000 1.037 18 T CA 1.636 63.501 62.100 -0.393 0.000 1.146 18 T CB -0.245 68.302 68.868 -0.536 0.000 0.865 18 T HN 0.167 nan 8.240 nan 0.000 0.435 19 L N 0.019 121.007 121.223 -0.391 0.000 2.042 19 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 19 L C 2.532 179.419 176.870 0.027 0.000 1.076 19 L CA 1.732 56.432 54.840 -0.233 0.000 0.749 19 L CB -0.759 41.149 42.059 -0.252 0.000 0.893 19 L HN 0.472 nan 8.230 nan 0.000 0.432 20 H N -2.029 117.071 119.070 0.050 0.000 2.270 20 H HA -0.244 4.312 4.556 -0.001 0.000 0.299 20 H C 2.361 177.763 175.328 0.123 0.000 1.077 20 H CA 1.659 57.757 56.048 0.084 0.000 1.294 20 H CB -0.150 29.642 29.762 0.050 0.000 1.371 20 H HN 0.365 nan 8.280 nan 0.000 0.491 21 H N -0.116 119.066 119.070 0.186 0.000 2.289 21 H HA -0.242 4.313 4.556 -0.001 0.000 0.294 21 H C 1.634 177.145 175.328 0.304 0.000 1.095 21 H CA 2.004 58.172 56.048 0.200 0.000 1.256 21 H CB -0.160 29.708 29.762 0.177 0.000 1.359 21 H HN 0.322 nan 8.280 nan 0.000 0.487 22 Y N 0.261 120.719 120.300 0.263 0.000 2.384 22 Y HA -0.149 4.400 4.550 -0.001 0.000 0.289 22 Y C 2.288 178.254 175.900 0.109 0.000 1.152 22 Y CA 1.304 59.511 58.100 0.178 0.000 1.258 22 Y CB -0.678 37.850 38.460 0.113 0.000 0.979 22 Y HN 0.463 nan 8.280 nan 0.000 0.549 23 D N -0.474 120.093 120.400 0.278 0.000 2.120 23 D HA -0.118 4.522 4.640 -0.001 0.000 0.202 23 D C 1.658 178.008 176.300 0.083 0.000 0.972 23 D CA 1.030 55.136 54.000 0.177 0.000 0.837 23 D CB -0.073 40.840 40.800 0.187 0.000 0.989 23 D HN 0.150 nan 8.370 nan 0.000 0.469 24 N N 0.612 119.336 118.700 0.040 0.000 2.104 24 N HA -0.132 4.608 4.740 -0.001 0.000 0.190 24 N C 2.036 177.512 175.510 -0.058 0.000 1.024 24 N CA 0.608 53.635 53.050 -0.039 0.000 0.853 24 N CB -0.285 38.135 38.487 -0.112 0.000 1.008 24 N HN 0.350 nan 8.380 nan 0.000 0.424 25 I N 0.614 121.143 120.570 -0.067 0.000 2.916 25 I HA -0.164 4.006 4.170 -0.001 0.000 0.267 25 I C 0.390 176.494 176.117 -0.021 0.000 1.263 25 I CA 0.604 61.875 61.300 -0.047 0.000 1.471 25 I CB -0.120 37.881 38.000 0.001 0.000 1.089 25 I HN 0.143 nan 8.210 nan 0.000 0.468 26 E N -0.961 119.241 120.200 0.002 0.000 3.303 26 E HA -0.252 4.098 4.350 -0.001 0.000 0.302 26 E C 0.843 177.437 176.600 -0.010 0.000 0.902 26 E CA 0.312 56.712 56.400 -0.000 0.000 1.042 26 E CB -1.421 28.267 29.700 -0.019 0.000 1.528 26 E HN 0.387 nan 8.360 nan 0.000 0.424 27 L N -0.267 120.952 121.223 -0.006 0.000 2.145 27 L HA 0.345 4.685 4.340 -0.001 0.000 0.201 27 L C 0.440 177.309 176.870 -0.002 0.000 1.075 27 L CA 1.574 56.379 54.840 -0.059 0.000 0.773 27 L CB 0.291 42.239 42.059 -0.185 0.000 0.936 27 L HN 0.280 nan 8.230 nan 0.000 0.451 28 L N 0.858 122.140 121.223 0.098 0.000 2.415 28 L HA 0.448 4.788 4.340 -0.001 0.000 0.268 28 L C -1.270 175.719 176.870 0.197 0.000 0.984 28 L CA -0.232 54.706 54.840 0.163 0.000 0.853 28 L CB 0.891 43.101 42.059 0.251 0.000 1.215 28 L HN 0.182 nan 8.230 nan 0.000 0.419 29 N N 6.035 124.811 118.700 0.128 0.000 2.419 29 N HA 0.516 5.255 4.740 -0.001 0.000 0.277 29 N C -2.516 173.011 175.510 0.029 0.000 1.006 29 N CA -1.514 51.583 53.050 0.077 0.000 0.923 29 N CB 1.180 39.685 38.487 0.031 0.000 1.140 29 N HN 0.404 nan 8.380 nan 0.000 0.488 30 P HA -0.064 nan 4.420 nan 0.000 0.264 30 P C 0.578 177.768 177.300 -0.183 0.000 1.183 30 P CA 0.033 62.875 63.100 -0.430 0.000 0.763 30 P CB 0.640 31.963 31.700 -0.629 0.000 0.807 31 S N 2.346 117.971 115.700 -0.125 0.000 2.399 31 S HA 0.030 4.500 4.470 -0.001 0.000 0.231 31 S C 0.789 175.356 174.600 -0.054 0.000 1.022 31 S CA 0.798 58.972 58.200 -0.042 0.000 0.983 31 S CB -0.325 62.880 63.200 0.009 0.000 0.803 31 S HN 0.630 nan 8.310 nan 0.000 0.480 32 A N 0.352 123.118 122.820 -0.089 0.000 2.572 32 A HA 0.715 5.034 4.320 -0.001 0.000 0.295 32 A C -1.219 176.322 177.584 -0.071 0.000 1.072 32 A CA -0.779 51.221 52.037 -0.061 0.000 0.691 32 A CB 1.093 20.072 19.000 -0.034 0.000 1.291 32 A HN 0.220 nan 8.150 nan 0.000 0.404 33 L N 0.817 122.016 121.223 -0.040 0.000 2.342 33 L HA 0.636 4.976 4.340 -0.001 0.000 0.271 33 L C 0.663 177.528 176.870 -0.008 0.000 1.008 33 L CA -0.159 54.670 54.840 -0.019 0.000 0.818 33 L CB 1.701 43.751 42.059 -0.015 0.000 1.296 33 L HN 0.852 nan 8.230 nan 0.000 0.427 34 T N 0.149 114.711 114.554 0.014 0.000 2.899 34 T HA 0.146 4.495 4.350 -0.001 0.000 0.284 34 T C 0.786 175.466 174.700 -0.034 0.000 1.004 34 T CA -0.360 61.727 62.100 -0.022 0.000 1.043 34 T CB 0.802 69.643 68.868 -0.046 0.000 1.013 34 T HN 0.562 nan 8.240 nan 0.000 0.518 35 D N 2.038 122.402 120.400 -0.061 0.000 2.133 35 D HA -0.087 4.552 4.640 -0.001 0.000 0.195 35 D C 1.769 178.039 176.300 -0.050 0.000 0.997 35 D CA 1.471 55.439 54.000 -0.052 0.000 0.840 35 D CB -0.168 40.595 40.800 -0.062 0.000 0.947 35 D HN 0.542 nan 8.370 nan 0.000 0.452 36 A N -0.794 121.970 122.820 -0.094 0.000 2.238 36 A HA 0.475 4.795 4.320 -0.001 0.000 0.208 36 A C 1.899 179.520 177.584 0.062 0.000 1.177 36 A CA 0.982 52.978 52.037 -0.068 0.000 0.804 36 A CB -0.374 18.494 19.000 -0.220 0.000 0.823 36 A HN 0.305 nan 8.150 nan 0.000 0.482 37 G N -2.249 106.595 108.800 0.073 0.000 2.213 37 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.236 37 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.236 37 G C -0.008 175.030 174.900 0.229 0.000 0.991 37 G CA 0.082 45.259 45.100 0.128 0.000 0.629 37 G HN 0.330 nan 8.290 nan 0.000 0.517 38 Y N 2.889 123.188 120.300 -0.002 0.000 2.721 38 Y HA 0.326 4.876 4.550 -0.001 0.000 0.329 38 Y C 1.644 177.541 175.900 -0.005 0.000 1.211 38 Y CA -0.392 57.717 58.100 0.014 0.000 1.512 38 Y CB 0.320 38.792 38.460 0.020 0.000 1.249 38 Y HN 0.508 nan 8.280 nan 0.000 0.549 39 R N 3.859 124.431 120.500 0.120 0.000 2.410 39 R HA 0.679 5.018 4.340 -0.001 0.000 0.288 39 R C -1.489 174.782 176.300 -0.049 0.000 1.051 39 R CA -0.680 55.405 56.100 -0.025 0.000 1.021 39 R CB 0.757 30.980 30.300 -0.128 0.000 1.032 39 R HN 0.617 nan 8.270 nan 0.000 0.481 40 L N 3.287 124.422 121.223 -0.147 0.000 2.349 40 L HA 0.429 4.769 4.340 -0.001 0.000 0.278 40 L C -1.062 175.722 176.870 -0.144 0.000 0.996 40 L CA -1.105 53.706 54.840 -0.048 0.000 0.825 40 L CB 1.125 43.188 42.059 0.007 0.000 1.243 40 L HN 0.582 nan 8.230 nan 0.000 0.412 41 Y N 0.869 121.258 120.300 0.149 0.000 2.323 41 Y HA 0.378 4.928 4.550 -0.001 0.000 0.331 41 Y C 0.986 177.029 175.900 0.238 0.000 1.092 41 Y CA -0.421 57.771 58.100 0.153 0.000 1.150 41 Y CB 1.858 40.387 38.460 0.115 0.000 1.200 41 Y HN 0.627 nan 8.280 nan 0.000 0.472 42 S N 0.375 116.252 115.700 0.295 0.000 2.669 42 S HA 0.165 4.634 4.470 -0.001 0.000 0.270 42 S C 0.578 175.327 174.600 0.248 0.000 1.225 42 S CA -0.736 57.615 58.200 0.251 0.000 0.991 42 S CB 1.035 64.319 63.200 0.139 0.000 0.987 42 S HN 0.679 nan 8.310 nan 0.000 0.552 43 D N 1.015 121.554 120.400 0.232 0.000 2.182 43 D HA -0.073 4.566 4.640 -0.001 0.000 0.201 43 D C 2.162 178.504 176.300 0.069 0.000 0.986 43 D CA 1.645 55.730 54.000 0.142 0.000 0.847 43 D CB -0.705 40.178 40.800 0.138 0.000 0.942 43 D HN 0.690 nan 8.370 nan 0.000 0.467 44 A N 1.432 124.300 122.820 0.080 0.000 1.877 44 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 44 A C 1.833 179.449 177.584 0.054 0.000 1.186 44 A CA 1.649 53.720 52.037 0.056 0.000 0.620 44 A CB -0.374 18.660 19.000 0.056 0.000 0.822 44 A HN 0.049 nan 8.150 nan 0.000 0.443 45 D N 0.096 120.554 120.400 0.095 0.000 2.182 45 D HA -0.127 4.513 4.640 -0.001 0.000 0.201 45 D C 1.903 178.227 176.300 0.039 0.000 0.986 45 D CA 1.019 55.093 54.000 0.124 0.000 0.847 45 D CB -0.293 40.684 40.800 0.294 0.000 0.942 45 D HN 0.490 nan 8.370 nan 0.000 0.467 46 L N 0.764 121.976 121.223 -0.017 0.000 2.093 46 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 46 L C 2.934 179.746 176.870 -0.097 0.000 1.085 46 L CA 1.584 56.356 54.840 -0.114 0.000 0.755 46 L CB -0.792 41.151 42.059 -0.192 0.000 0.904 46 L HN 0.052 nan 8.230 nan 0.000 0.435 47 E N 1.027 121.195 120.200 -0.054 0.000 2.031 47 E HA -0.306 4.044 4.350 -0.001 0.000 0.193 47 E C 2.155 178.713 176.600 -0.070 0.000 0.994 47 E CA 1.602 57.971 56.400 -0.052 0.000 0.800 47 E CB -0.696 29.000 29.700 -0.008 0.000 0.752 47 E HN 0.432 nan 8.360 nan 0.000 0.447 48 R N -0.305 120.173 120.500 -0.037 0.000 2.103 48 R HA -0.124 4.215 4.340 -0.001 0.000 0.242 48 R C 2.350 178.612 176.300 -0.063 0.000 1.142 48 R CA 1.902 57.980 56.100 -0.036 0.000 0.960 48 R CB -0.669 29.630 30.300 -0.001 0.000 0.858 48 R HN 0.439 nan 8.270 nan 0.000 0.439 49 L N 0.499 121.682 121.223 -0.067 0.000 2.131 49 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 49 L C 1.924 178.702 176.870 -0.154 0.000 1.092 49 L CA 1.743 56.538 54.840 -0.075 0.000 0.759 49 L CB -0.453 41.540 42.059 -0.111 0.000 0.903 49 L HN 0.288 nan 8.230 nan 0.000 0.435 50 Q N -0.687 118.965 119.800 -0.247 0.000 2.016 50 Q HA -0.215 4.125 4.340 -0.001 0.000 0.200 50 Q C 2.282 177.829 176.000 -0.754 0.000 0.978 50 Q CA 1.573 57.071 55.803 -0.508 0.000 0.833 50 Q CB -0.296 28.151 28.738 -0.485 0.000 0.895 50 Q HN 0.541 nan 8.270 nan 0.000 0.427 51 Q N 0.643 120.197 119.800 -0.409 0.000 2.029 51 Q HA -0.155 4.184 4.340 -0.001 0.000 0.209 51 Q C 2.132 178.168 176.000 0.060 0.000 0.999 51 Q CA 1.575 57.320 55.803 -0.096 0.000 0.857 51 Q CB -0.465 28.299 28.738 0.043 0.000 0.926 51 Q HN 0.370 nan 8.270 nan 0.000 0.415 52 I N -0.112 120.438 120.570 -0.034 0.000 2.113 52 I HA -0.354 3.816 4.170 -0.001 0.000 0.242 52 I C 2.027 178.211 176.117 0.111 0.000 1.064 52 I CA 1.318 62.628 61.300 0.017 0.000 1.320 52 I CB -0.415 37.576 38.000 -0.016 0.000 1.028 52 I HN 0.241 nan 8.210 nan 0.000 0.406 53 L N -0.488 120.737 121.223 0.002 0.000 2.191 53 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 53 L C 2.459 179.450 176.870 0.203 0.000 1.103 53 L CA 1.374 56.249 54.840 0.057 0.000 0.769 53 L CB -0.586 41.450 42.059 -0.039 0.000 0.908 53 L HN 0.211 nan 8.230 nan 0.000 0.438 54 F N -0.486 119.562 119.950 0.163 0.000 2.014 54 F HA -0.248 4.279 4.527 -0.001 0.000 0.295 54 F C 2.387 178.249 175.800 0.103 0.000 1.145 54 F CA 0.740 58.788 58.000 0.081 0.000 1.178 54 F CB -0.593 38.413 39.000 0.010 0.000 0.972 54 F HN -0.107 nan 8.300 nan 0.000 0.476 55 F N 0.801 120.931 119.950 0.300 0.000 2.184 55 F HA -0.265 4.262 4.527 -0.001 0.000 0.301 55 F C 2.259 178.271 175.800 0.352 0.000 1.076 55 F CA 1.470 59.654 58.000 0.305 0.000 1.295 55 F CB -0.833 38.196 39.000 0.049 0.000 1.026 55 F HN -0.097 nan 8.300 nan 0.000 0.494 56 K N 0.258 120.896 120.400 0.398 0.000 2.148 56 K HA -0.174 4.146 4.320 -0.001 0.000 0.204 56 K C 1.930 178.654 176.600 0.206 0.000 1.050 56 K CA 1.386 57.835 56.287 0.270 0.000 0.942 56 K CB -0.127 32.492 32.500 0.200 0.000 0.724 56 K HN 0.373 nan 8.250 nan 0.000 0.446 57 E N 0.327 120.647 120.200 0.200 0.000 2.107 57 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 57 E C 1.825 178.475 176.600 0.083 0.000 0.982 57 E CA 0.756 57.232 56.400 0.127 0.000 0.809 57 E CB 0.023 29.799 29.700 0.126 0.000 0.756 57 E HN 0.289 nan 8.360 nan 0.000 0.459 58 I N -0.001 120.637 120.570 0.112 0.000 2.916 58 I HA -0.101 4.069 4.170 -0.001 0.000 0.267 58 I C 1.552 177.616 176.117 -0.088 0.000 1.263 58 I CA 0.852 62.168 61.300 0.026 0.000 1.471 58 I CB -0.138 37.935 38.000 0.122 0.000 1.089 58 I HN 0.304 nan 8.210 nan 0.000 0.468 59 G N 0.366 109.171 108.800 0.007 0.000 2.179 59 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.220 59 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.220 59 G C 0.285 175.158 174.900 -0.044 0.000 0.990 59 G CA -0.607 44.460 45.100 -0.055 0.000 0.646 59 G HN 0.205 nan 8.290 nan 0.000 0.517 60 F N 2.143 122.160 119.950 0.111 0.000 2.539 60 F HA 0.460 4.987 4.527 -0.001 0.000 0.340 60 F C 1.658 177.508 175.800 0.082 0.000 1.185 60 F CA 0.439 58.513 58.000 0.123 0.000 1.333 60 F CB 0.495 39.622 39.000 0.212 0.000 1.152 60 F HN 0.327 nan 8.300 nan 0.000 0.602 61 R N 2.002 122.662 120.500 0.268 0.000 2.643 61 R HA 0.478 4.818 4.340 -0.001 0.000 0.272 61 R C 0.554 176.906 176.300 0.087 0.000 0.995 61 R CA -0.844 55.337 56.100 0.135 0.000 1.032 61 R CB 0.651 31.004 30.300 0.089 0.000 1.126 61 R HN 0.668 nan 8.270 nan 0.000 0.505 62 L N 0.584 121.815 121.223 0.013 0.000 2.064 62 L HA -0.310 4.029 4.340 -0.001 0.000 0.216 62 L C 1.546 178.372 176.870 -0.072 0.000 1.077 62 L CA 1.663 56.458 54.840 -0.075 0.000 0.766 62 L CB -0.705 41.292 42.059 -0.102 0.000 0.890 62 L HN 0.732 nan 8.230 nan 0.000 0.435 63 D N 0.095 120.477 120.400 -0.029 0.000 2.084 63 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 63 D C 1.980 178.242 176.300 -0.063 0.000 0.990 63 D CA 1.456 55.430 54.000 -0.043 0.000 0.826 63 D CB -0.312 40.477 40.800 -0.018 0.000 0.971 63 D HN 0.518 nan 8.370 nan 0.000 0.453 64 E N 0.752 120.949 120.200 -0.005 0.000 2.058 64 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 64 E C 2.536 179.059 176.600 -0.129 0.000 0.997 64 E CA 0.598 57.000 56.400 0.003 0.000 0.801 64 E CB -0.172 29.663 29.700 0.226 0.000 0.746 64 E HN 0.326 nan 8.360 nan 0.000 0.450 65 I N 1.301 121.791 120.570 -0.133 0.000 2.226 65 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 65 I C 2.699 178.624 176.117 -0.319 0.000 1.100 65 I CA 1.199 62.312 61.300 -0.311 0.000 1.374 65 I CB -0.292 37.587 38.000 -0.201 0.000 1.057 65 I HN 0.064 nan 8.210 nan 0.000 0.413 66 K N 1.352 121.622 120.400 -0.216 0.000 1.991 66 K HA -0.255 4.064 4.320 -0.001 0.000 0.212 66 K C 2.296 178.784 176.600 -0.188 0.000 1.049 66 K CA 2.286 58.461 56.287 -0.186 0.000 0.932 66 K CB -0.254 32.163 32.500 -0.139 0.000 0.717 66 K HN 0.316 nan 8.250 nan 0.000 0.441 67 E N 0.831 120.915 120.200 -0.194 0.000 2.273 67 E HA -0.199 4.151 4.350 -0.001 0.000 0.198 67 E C 1.741 178.201 176.600 -0.234 0.000 1.002 67 E CA 1.909 58.173 56.400 -0.226 0.000 0.828 67 E CB -0.631 28.896 29.700 -0.289 0.000 0.747 67 E HN 0.509 nan 8.360 nan 0.000 0.491 68 M N -0.922 118.529 119.600 -0.249 0.000 2.394 68 M HA 0.218 4.698 4.480 -0.001 0.000 0.266 68 M C 2.397 178.589 176.300 -0.181 0.000 1.098 68 M CA 0.722 55.910 55.300 -0.186 0.000 1.149 68 M CB 0.182 32.594 32.600 -0.314 0.000 1.369 68 M HN 0.238 nan 8.290 nan 0.000 0.450 69 L N -0.215 120.859 121.223 -0.249 0.000 2.270 69 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 69 L C 1.377 178.195 176.870 -0.087 0.000 1.104 69 L CA 0.554 55.283 54.840 -0.185 0.000 0.804 69 L CB -0.365 41.564 42.059 -0.217 0.000 0.937 69 L HN 0.232 nan 8.230 nan 0.000 0.450 70 D N -1.615 118.744 120.400 -0.069 0.000 2.355 70 D HA -0.038 4.601 4.640 -0.001 0.000 0.218 70 D C 0.096 176.452 176.300 0.094 0.000 1.004 70 D CA 0.849 54.843 54.000 -0.009 0.000 0.880 70 D CB 0.273 41.053 40.800 -0.033 0.000 0.911 70 D HN 0.212 nan 8.370 nan 0.000 0.528 71 H N -0.855 118.171 119.070 -0.073 0.000 2.596 71 H HA 0.237 4.792 4.556 -0.001 0.000 0.240 71 H C -2.223 173.118 175.328 0.021 0.000 1.406 71 H CA -1.386 54.643 56.048 -0.033 0.000 1.504 71 H CB 1.239 30.966 29.762 -0.058 0.000 1.688 71 H HN -0.202 nan 8.280 nan 0.000 0.546 72 P HA -0.033 nan 4.420 nan 0.000 0.242 72 P C 0.515 177.787 177.300 -0.047 0.000 1.198 72 P CA 0.681 63.760 63.100 -0.037 0.000 0.756 72 P CB 0.263 31.936 31.700 -0.045 0.000 0.911 73 N N -1.234 117.394 118.700 -0.121 0.000 2.392 73 N HA -0.009 4.730 4.740 -0.001 0.000 0.177 73 N C 0.299 175.871 175.510 0.103 0.000 1.066 73 N CA 0.021 53.029 53.050 -0.070 0.000 0.895 73 N CB -0.214 38.146 38.487 -0.211 0.000 0.988 73 N HN 0.152 nan 8.380 nan 0.000 0.457 74 F N 3.809 123.762 119.950 0.005 0.000 2.538 74 F HA -0.010 4.516 4.527 -0.001 0.000 0.382 74 F C 0.573 176.393 175.800 0.033 0.000 1.069 74 F CA -1.316 56.714 58.000 0.050 0.000 1.138 74 F CB -0.176 38.860 39.000 0.060 0.000 1.068 74 F HN -0.100 nan 8.300 nan 0.000 0.556 75 D N 5.763 126.012 120.400 -0.252 0.000 2.536 75 D HA -0.078 4.561 4.640 -0.001 0.000 0.260 75 D C 1.208 177.300 176.300 -0.346 0.000 1.270 75 D CA 0.567 54.418 54.000 -0.248 0.000 0.934 75 D CB 0.574 41.249 40.800 -0.209 0.000 1.129 75 D HN 0.673 nan 8.370 nan 0.000 0.533 76 R N 3.034 123.451 120.500 -0.139 0.000 2.115 76 R HA -0.090 4.249 4.340 -0.001 0.000 0.226 76 R C 2.466 178.741 176.300 -0.042 0.000 1.100 76 R CA 1.614 57.684 56.100 -0.051 0.000 0.980 76 R CB -0.305 30.029 30.300 0.056 0.000 0.875 76 R HN 0.461 nan 8.270 nan 0.000 0.445 77 K N 1.341 121.708 120.400 -0.054 0.000 2.001 77 K HA -0.112 4.207 4.320 -0.001 0.000 0.214 77 K C 2.193 178.772 176.600 -0.035 0.000 1.050 77 K CA 1.786 58.052 56.287 -0.035 0.000 0.934 77 K CB -1.336 31.141 32.500 -0.038 0.000 0.718 77 K HN 0.339 nan 8.250 nan 0.000 0.443 78 A N 0.874 123.649 122.820 -0.076 0.000 1.940 78 A HA 0.226 4.546 4.320 -0.001 0.000 0.219 78 A C 2.777 180.346 177.584 -0.025 0.000 1.176 78 A CA 2.250 54.250 52.037 -0.063 0.000 0.631 78 A CB -0.862 18.077 19.000 -0.102 0.000 0.814 78 A HN 1.019 nan 8.150 nan 0.000 0.446 79 A N -0.168 122.624 122.820 -0.047 0.000 1.877 79 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 79 A C 2.141 179.887 177.584 0.270 0.000 1.186 79 A CA 1.490 53.604 52.037 0.129 0.000 0.620 79 A CB -0.619 18.453 19.000 0.122 0.000 0.822 79 A HN 0.472 nan 8.150 nan 0.000 0.443 80 L N -1.004 120.337 121.223 0.197 0.000 2.131 80 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 80 L C 2.883 179.796 176.870 0.072 0.000 1.092 80 L CA 1.424 56.369 54.840 0.175 0.000 0.759 80 L CB -0.477 41.632 42.059 0.083 0.000 0.903 80 L HN 0.535 nan 8.230 nan 0.000 0.435 81 Q N -0.758 119.068 119.800 0.043 0.000 2.008 81 Q HA -0.128 4.212 4.340 -0.001 0.000 0.196 81 Q C 2.436 178.443 176.000 0.010 0.000 0.973 81 Q CA 1.635 57.446 55.803 0.013 0.000 0.826 81 Q CB -0.021 28.718 28.738 0.003 0.000 0.894 81 Q HN 0.355 nan 8.270 nan 0.000 0.439 82 S N 1.062 116.780 115.700 0.029 0.000 2.392 82 S HA -0.275 4.195 4.470 -0.001 0.000 0.232 82 S C 1.867 176.466 174.600 -0.001 0.000 1.041 82 S CA 1.714 59.931 58.200 0.028 0.000 1.026 82 S CB -0.306 62.933 63.200 0.065 0.000 0.845 82 S HN 0.269 nan 8.310 nan 0.000 0.465 83 Q N 1.728 121.518 119.800 -0.017 0.000 2.119 83 Q HA -0.026 4.313 4.340 -0.001 0.000 0.201 83 Q C 1.978 177.896 176.000 -0.137 0.000 0.972 83 Q CA 1.673 57.378 55.803 -0.164 0.000 0.847 83 Q CB -0.306 28.186 28.738 -0.410 0.000 0.903 83 Q HN 0.555 nan 8.270 nan 0.000 0.433 84 K N 0.098 120.451 120.400 -0.077 0.000 2.002 84 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 84 K C 1.813 178.383 176.600 -0.051 0.000 1.048 84 K CA 1.679 57.928 56.287 -0.062 0.000 0.930 84 K CB -0.104 32.373 32.500 -0.037 0.000 0.714 84 K HN 0.310 nan 8.250 nan 0.000 0.438 85 E N 0.618 120.797 120.200 -0.035 0.000 2.058 85 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 85 E C 2.122 178.703 176.600 -0.031 0.000 0.997 85 E CA 1.642 58.027 56.400 -0.026 0.000 0.801 85 E CB -0.205 29.487 29.700 -0.013 0.000 0.746 85 E HN 0.382 nan 8.360 nan 0.000 0.450 86 I N 0.963 121.509 120.570 -0.040 0.000 2.226 86 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 86 I C 2.350 178.437 176.117 -0.050 0.000 1.100 86 I CA 0.998 62.272 61.300 -0.043 0.000 1.374 86 I CB -0.194 37.773 38.000 -0.056 0.000 1.057 86 I HN 0.120 nan 8.210 nan 0.000 0.413 87 L N -0.362 120.820 121.223 -0.068 0.000 2.083 87 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 87 L C 2.631 179.475 176.870 -0.043 0.000 1.083 87 L CA 1.341 56.143 54.840 -0.063 0.000 0.752 87 L CB -0.373 41.640 42.059 -0.077 0.000 0.899 87 L HN 0.276 nan 8.230 nan 0.000 0.433 88 M N -0.539 119.038 119.600 -0.037 0.000 2.067 88 M HA -0.225 4.254 4.480 -0.001 0.000 0.260 88 M C 2.280 178.567 176.300 -0.022 0.000 1.069 88 M CA 1.822 57.106 55.300 -0.027 0.000 1.117 88 M CB -0.386 32.200 32.600 -0.024 0.000 1.334 88 M HN 0.058 nan 8.290 nan 0.000 0.407 89 K N 0.395 120.782 120.400 -0.021 0.000 2.113 89 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 89 K C 1.969 178.559 176.600 -0.016 0.000 1.047 89 K CA 1.368 57.646 56.287 -0.016 0.000 0.928 89 K CB -0.168 32.324 32.500 -0.013 0.000 0.716 89 K HN 0.302 nan 8.250 nan 0.000 0.446 90 K N 0.904 121.292 120.400 -0.020 0.000 2.057 90 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 90 K C 2.153 178.743 176.600 -0.016 0.000 1.049 90 K CA 1.151 57.427 56.287 -0.019 0.000 0.931 90 K CB -0.052 32.433 32.500 -0.024 0.000 0.714 90 K HN 0.095 nan 8.250 nan 0.000 0.440 91 K N 1.452 121.841 120.400 -0.019 0.000 2.009 91 K HA -0.253 4.067 4.320 -0.001 0.000 0.210 91 K C 2.278 178.870 176.600 -0.013 0.000 1.049 91 K CA 1.600 57.877 56.287 -0.016 0.000 0.929 91 K CB -0.016 32.473 32.500 -0.019 0.000 0.714 91 K HN 0.139 nan 8.250 nan 0.000 0.440 92 Q N -0.098 119.695 119.800 -0.013 0.000 2.030 92 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 92 Q C 2.342 178.337 176.000 -0.008 0.000 0.986 92 Q CA 2.616 58.413 55.803 -0.010 0.000 0.843 92 Q CB -0.152 28.580 28.738 -0.010 0.000 0.904 92 Q HN 0.370 nan 8.270 nan 0.000 0.420 93 R N 0.279 120.774 120.500 -0.008 0.000 2.091 93 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 93 R C 2.037 178.333 176.300 -0.007 0.000 1.136 93 R CA 1.906 58.002 56.100 -0.007 0.000 0.959 93 R CB -1.275 29.021 30.300 -0.007 0.000 0.856 93 R HN 0.354 nan 8.270 nan 0.000 0.437 94 M N 1.000 120.596 119.600 -0.008 0.000 2.108 94 M HA -0.136 4.343 4.480 -0.001 0.000 0.261 94 M C 1.547 177.843 176.300 -0.007 0.000 1.066 94 M CA 1.740 57.036 55.300 -0.007 0.000 1.107 94 M CB -0.837 31.757 32.600 -0.009 0.000 1.356 94 M HN 0.394 nan 8.290 nan 0.000 0.406 95 D N 0.555 120.950 120.400 -0.007 0.000 2.084 95 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 95 D C 1.913 178.210 176.300 -0.005 0.000 0.990 95 D CA 1.355 55.351 54.000 -0.007 0.000 0.826 95 D CB -0.223 40.573 40.800 -0.007 0.000 0.971 95 D HN 0.490 nan 8.370 nan 0.000 0.453 96 E N 0.348 120.545 120.200 -0.005 0.000 2.097 96 E HA -0.202 4.148 4.350 -0.001 0.000 0.196 96 E C 2.289 178.886 176.600 -0.004 0.000 1.000 96 E CA 0.966 57.364 56.400 -0.004 0.000 0.804 96 E CB -0.242 29.456 29.700 -0.004 0.000 0.740 96 E HN 0.331 nan 8.360 nan 0.000 0.454 97 M N 0.513 120.111 119.600 -0.004 0.000 2.117 97 M HA -0.151 4.328 4.480 -0.001 0.000 0.262 97 M C 2.407 178.705 176.300 -0.003 0.000 1.065 97 M CA 1.431 56.729 55.300 -0.003 0.000 1.114 97 M CB -0.289 32.309 32.600 -0.003 0.000 1.361 97 M HN 0.104 nan 8.290 nan 0.000 0.408 98 I N -0.329 120.238 120.570 -0.004 0.000 2.226 98 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 98 I C 2.644 178.759 176.117 -0.003 0.000 1.100 98 I CA 1.425 62.723 61.300 -0.004 0.000 1.374 98 I CB -0.646 37.351 38.000 -0.004 0.000 1.057 98 I HN 0.457 nan 8.210 nan 0.000 0.413 99 Q N 0.713 120.511 119.800 -0.004 0.000 2.061 99 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 99 Q C 2.170 178.169 176.000 -0.003 0.000 0.984 99 Q CA 2.431 58.232 55.803 -0.003 0.000 0.846 99 Q CB -0.030 28.706 28.738 -0.003 0.000 0.902 99 Q HN 0.404 nan 8.270 nan 0.000 0.421 100 T N 1.182 115.734 114.554 -0.003 0.000 2.759 100 T HA -0.132 4.217 4.350 -0.001 0.000 0.269 100 T C 1.750 176.449 174.700 -0.002 0.000 1.042 100 T CA 1.348 63.447 62.100 -0.002 0.000 1.140 100 T CB -0.159 68.708 68.868 -0.002 0.000 0.864 100 T HN 0.287 nan 8.240 nan 0.000 0.455 101 I N 0.990 121.559 120.570 -0.002 0.000 2.202 101 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 101 I C 2.395 178.511 176.117 -0.002 0.000 1.091 101 I CA 1.167 62.466 61.300 -0.002 0.000 1.368 101 I CB -0.391 37.608 38.000 -0.002 0.000 1.058 101 I HN 0.137 nan 8.210 nan 0.000 0.410 102 D N 0.788 121.187 120.400 -0.002 0.000 2.123 102 D HA -0.221 4.419 4.640 -0.001 0.000 0.196 102 D C 2.175 178.474 176.300 -0.002 0.000 0.992 102 D CA 1.202 55.201 54.000 -0.002 0.000 0.833 102 D CB -0.311 40.487 40.800 -0.003 0.000 0.954 102 D HN 0.212 nan 8.370 nan 0.000 0.455 103 R N 0.050 120.548 120.500 -0.002 0.000 2.341 103 R HA -0.050 4.290 4.340 -0.001 0.000 0.213 103 R C 1.130 177.429 176.300 -0.002 0.000 1.082 103 R CA 1.022 57.121 56.100 -0.002 0.000 1.017 103 R CB 0.133 30.432 30.300 -0.002 0.000 0.860 103 R HN 0.029 nan 8.270 nan 0.000 0.473 104 T N -0.645 113.908 114.554 -0.002 0.000 2.969 104 T HA 0.169 4.518 4.350 -0.001 0.000 0.250 104 T C 1.142 175.841 174.700 -0.001 0.000 1.021 104 T CA -0.169 61.931 62.100 -0.001 0.000 1.003 104 T CB 0.311 69.178 68.868 -0.001 0.000 1.040 104 T HN 0.118 nan 8.240 nan 0.000 0.492 105 L N 1.438 122.660 121.223 -0.001 0.000 2.622 105 L HA 0.216 4.555 4.340 -0.001 0.000 0.233 105 L C 0.331 177.200 176.870 -0.001 0.000 1.156 105 L CA 0.414 55.253 54.840 -0.001 0.000 0.866 105 L CB -0.414 41.644 42.059 -0.002 0.000 0.980 105 L HN 0.198 nan 8.230 nan 0.000 0.448 106 L N 0.980 122.202 121.223 -0.001 0.000 2.376 106 L HA 0.080 4.419 4.340 -0.001 0.000 0.250 106 L C 0.376 177.246 176.870 -0.001 0.000 1.335 106 L CA -0.016 54.823 54.840 -0.001 0.000 1.214 106 L CB -0.928 41.130 42.059 -0.001 0.000 1.395 106 L HN 0.308 nan 8.230 nan 0.000 0.424 107 S N 0.000 115.699 115.700 -0.001 0.000 2.498 107 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 107 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517