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 1xk4_1_J DATA FIRST_RESID 1 DATA SEQUENCE MLTELEKALN SIIDVYHKYS LIKGNFHAVY RDDLKKLLET ESPQYIRKKG DATA SEQUENCE ADVWFKELDI NTDGAVNFQE FLILVIKMGV AAHKKSHE 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 L N 2.550 123.773 121.223 0.001 0.000 2.417 2 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 2 L C 1.214 178.087 176.870 0.004 0.000 1.158 2 L CA -0.101 54.741 54.840 0.003 0.000 0.819 2 L CB 1.122 43.183 42.059 0.003 0.000 1.112 2 L HN 0.697 nan 8.230 nan 0.000 0.458 3 T N -1.950 112.608 114.554 0.005 0.000 2.726 3 T HA 0.070 4.420 4.350 -0.000 0.000 0.294 3 T C 1.004 175.709 174.700 0.009 0.000 1.013 3 T CA -0.716 61.388 62.100 0.006 0.000 0.996 3 T CB 1.009 69.880 68.868 0.006 0.000 1.016 3 T HN 0.516 nan 8.240 nan 0.000 0.529 4 E N -0.151 120.054 120.200 0.010 0.000 2.110 4 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 4 E C 1.975 178.584 176.600 0.015 0.000 0.988 4 E CA 0.573 56.981 56.400 0.013 0.000 0.804 4 E CB -0.406 29.301 29.700 0.012 0.000 0.745 4 E HN 0.616 nan 8.360 nan 0.000 0.458 5 L N 0.884 122.115 121.223 0.013 0.000 2.017 5 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 5 L C 2.169 179.050 176.870 0.018 0.000 1.073 5 L CA 1.576 56.425 54.840 0.015 0.000 0.745 5 L CB -0.155 41.910 42.059 0.010 0.000 0.894 5 L HN 0.129 nan 8.230 nan 0.000 0.432 6 E N -0.241 119.968 120.200 0.015 0.000 2.077 6 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 6 E C 2.125 178.737 176.600 0.020 0.000 0.989 6 E CA 1.316 57.726 56.400 0.017 0.000 0.800 6 E CB 0.028 29.735 29.700 0.011 0.000 0.746 6 E HN 0.439 nan 8.360 nan 0.000 0.452 7 K N 0.500 120.910 120.400 0.018 0.000 2.097 7 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 7 K C 2.125 178.744 176.600 0.031 0.000 1.049 7 K CA 1.099 57.398 56.287 0.020 0.000 0.933 7 K CB -0.101 32.409 32.500 0.016 0.000 0.717 7 K HN 0.067 nan 8.250 nan 0.000 0.442 8 A N 1.370 124.210 122.820 0.033 0.000 1.898 8 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 8 A C 2.096 179.715 177.584 0.059 0.000 1.181 8 A CA 1.136 53.199 52.037 0.044 0.000 0.620 8 A CB -0.593 18.430 19.000 0.038 0.000 0.819 8 A HN 0.133 nan 8.150 nan 0.000 0.442 9 L N -0.307 120.948 121.223 0.053 0.000 2.012 9 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 9 L C 2.309 179.233 176.870 0.091 0.000 1.073 9 L CA 1.506 56.389 54.840 0.072 0.000 0.748 9 L CB -0.908 41.184 42.059 0.056 0.000 0.891 9 L HN 0.349 nan 8.230 nan 0.000 0.431 10 N N -0.324 118.411 118.700 0.059 0.000 2.149 10 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 10 N C 2.083 177.628 175.510 0.058 0.000 1.019 10 N CA 1.636 54.712 53.050 0.043 0.000 0.857 10 N CB -0.371 38.124 38.487 0.014 0.000 0.997 10 N HN 0.189 nan 8.380 nan 0.000 0.426 11 S N 0.442 116.183 115.700 0.068 0.000 2.399 11 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 11 S C 1.957 176.641 174.600 0.140 0.000 1.022 11 S CA 0.440 58.688 58.200 0.080 0.000 0.983 11 S CB -0.194 63.046 63.200 0.067 0.000 0.803 11 S HN 0.233 nan 8.310 nan 0.000 0.480 12 I N 1.174 121.853 120.570 0.182 0.000 2.208 12 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 12 I C 2.103 178.480 176.117 0.433 0.000 1.097 12 I CA 1.320 62.803 61.300 0.305 0.000 1.363 12 I CB -0.402 37.757 38.000 0.265 0.000 1.051 12 I HN 0.343 nan 8.210 nan 0.000 0.413 13 I N 0.709 121.465 120.570 0.311 0.000 2.226 13 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 13 I C 2.269 178.455 176.117 0.115 0.000 1.100 13 I CA 1.842 63.235 61.300 0.155 0.000 1.374 13 I CB -0.492 37.452 38.000 -0.094 0.000 1.057 13 I HN 0.272 nan 8.210 nan 0.000 0.413 14 D N 0.613 121.063 120.400 0.084 0.000 2.144 14 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 14 D C 2.144 178.509 176.300 0.108 0.000 0.984 14 D CA 1.032 55.070 54.000 0.064 0.000 0.834 14 D CB 0.132 40.952 40.800 0.034 0.000 0.955 14 D HN 0.072 nan 8.370 nan 0.000 0.465 15 V N 0.039 120.050 119.914 0.161 0.000 2.287 15 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 15 V C 2.102 178.282 176.094 0.145 0.000 1.053 15 V CA 1.962 64.373 62.300 0.186 0.000 1.027 15 V CB -0.916 31.070 31.823 0.271 0.000 0.646 15 V HN 0.335 nan 8.190 nan 0.000 0.447 16 Y N 0.834 121.089 120.300 -0.075 0.000 2.081 16 Y HA -0.357 4.193 4.550 -0.000 0.000 0.280 16 Y C 2.663 178.526 175.900 -0.061 0.000 1.163 16 Y CA 2.442 60.364 58.100 -0.297 0.000 1.135 16 Y CB -0.643 37.693 38.460 -0.206 0.000 0.970 16 Y HN 0.433 nan 8.280 nan 0.000 0.498 17 H N 0.365 119.354 119.070 -0.135 0.000 2.390 17 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 17 H C 2.099 177.236 175.328 -0.318 0.000 1.106 17 H CA 2.207 58.113 56.048 -0.237 0.000 1.297 17 H CB -0.098 29.574 29.762 -0.151 0.000 1.375 17 H HN 0.325 nan 8.280 nan 0.000 0.509 18 K N -0.869 119.372 120.400 -0.264 0.000 2.152 18 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 18 K C 1.442 177.621 176.600 -0.703 0.000 1.048 18 K CA 1.759 57.746 56.287 -0.500 0.000 0.933 18 K CB -0.071 32.071 32.500 -0.596 0.000 0.721 18 K HN 0.444 nan 8.250 nan 0.000 0.447 19 Y N -0.474 119.626 120.300 -0.332 0.000 2.479 19 Y HA -0.038 4.512 4.550 -0.000 0.000 0.283 19 Y C 2.615 178.299 175.900 -0.361 0.000 1.109 19 Y CA 0.661 58.577 58.100 -0.307 0.000 1.239 19 Y CB 0.016 38.303 38.460 -0.288 0.000 1.108 19 Y HN 0.060 nan 8.280 nan 0.000 0.548 20 S N -0.074 115.352 115.700 -0.456 0.000 2.453 20 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 20 S C 1.552 176.033 174.600 -0.199 0.000 1.005 20 S CA 0.770 58.728 58.200 -0.402 0.000 0.949 20 S CB -0.666 62.153 63.200 -0.634 0.000 0.774 20 S HN 0.466 nan 8.310 nan 0.000 0.510 21 L N 0.686 121.672 121.223 -0.395 0.000 2.599 21 L HA 0.293 4.633 4.340 -0.000 0.000 0.230 21 L C 1.967 178.719 176.870 -0.197 0.000 1.141 21 L CA 0.154 54.696 54.840 -0.497 0.000 0.877 21 L CB -0.370 41.200 42.059 -0.816 0.000 1.009 21 L HN 0.326 nan 8.230 nan 0.000 0.447 22 I N 0.235 120.751 120.570 -0.091 0.000 2.226 22 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 22 I C 1.004 177.182 176.117 0.102 0.000 1.100 22 I CA 1.314 62.606 61.300 -0.014 0.000 1.374 22 I CB -0.065 37.941 38.000 0.010 0.000 1.057 22 I HN 0.324 nan 8.210 nan 0.000 0.413 23 K N -0.900 119.626 120.400 0.210 0.000 2.617 23 K HA 0.535 4.855 4.320 -0.000 0.000 0.293 23 K C 0.130 176.889 176.600 0.265 0.000 1.034 23 K CA -0.347 56.065 56.287 0.208 0.000 0.884 23 K CB 0.953 33.510 32.500 0.095 0.000 1.541 23 K HN 0.050 nan 8.250 nan 0.000 0.409 24 G N 1.379 110.232 108.800 0.088 0.000 2.596 24 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.295 24 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.295 24 G C -0.615 174.281 174.900 -0.006 0.000 1.240 24 G CA 0.416 45.548 45.100 0.053 0.000 0.985 24 G HN 0.922 nan 8.290 nan 0.000 0.555 25 N N 1.147 119.962 118.700 0.192 0.000 2.475 25 N HA 0.266 5.006 4.740 -0.000 0.000 0.267 25 N C 0.947 176.547 175.510 0.150 0.000 1.169 25 N CA -0.253 52.849 53.050 0.085 0.000 0.947 25 N CB 0.134 38.738 38.487 0.195 0.000 1.061 25 N HN 0.275 nan 8.380 nan 0.000 0.466 26 F N 1.928 121.923 119.950 0.076 0.000 2.802 26 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 26 F C 1.409 177.066 175.800 -0.239 0.000 1.168 26 F CA 0.263 58.200 58.000 -0.104 0.000 1.433 26 F CB -0.264 38.645 39.000 -0.151 0.000 1.115 26 F HN 0.591 nan 8.300 nan 0.000 0.582 27 H N -0.968 118.251 119.070 0.248 0.000 2.487 27 H HA 0.641 5.197 4.556 -0.000 0.000 0.290 27 H C 0.193 175.656 175.328 0.225 0.000 1.081 27 H CA 0.168 56.372 56.048 0.260 0.000 1.116 27 H CB 0.250 30.127 29.762 0.193 0.000 1.560 27 H HN 0.057 nan 8.280 nan 0.000 0.548 28 A N 1.011 123.913 122.820 0.135 0.000 2.422 28 A HA 0.519 4.839 4.320 -0.000 0.000 0.302 28 A C -0.796 176.583 177.584 -0.342 0.000 1.041 28 A CA -0.514 51.460 52.037 -0.104 0.000 0.708 28 A CB 1.848 20.656 19.000 -0.321 0.000 1.257 28 A HN 0.061 nan 8.150 nan 0.000 0.414 29 V N 3.472 123.228 119.914 -0.262 0.000 2.357 29 V HA 0.363 4.483 4.120 -0.000 0.000 0.284 29 V C -0.733 175.272 176.094 -0.149 0.000 1.018 29 V CA -0.288 61.886 62.300 -0.209 0.000 0.841 29 V CB 0.425 32.202 31.823 -0.077 0.000 0.991 29 V HN 0.811 nan 8.190 nan 0.000 0.437 30 Y N 2.840 123.248 120.300 0.180 0.000 2.282 30 Y HA 0.330 4.880 4.550 -0.000 0.000 0.335 30 Y C 1.716 177.676 175.900 0.099 0.000 1.335 30 Y CA -0.432 57.771 58.100 0.171 0.000 1.529 30 Y CB 0.342 38.841 38.460 0.066 0.000 1.429 30 Y HN 0.481 nan 8.280 nan 0.000 0.563 31 R N 0.565 121.016 120.500 -0.081 0.000 2.073 31 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 31 R C 1.394 177.637 176.300 -0.095 0.000 1.134 31 R CA 2.178 58.000 56.100 -0.463 0.000 0.952 31 R CB -0.478 29.320 30.300 -0.837 0.000 0.850 31 R HN 0.955 nan 8.270 nan 0.000 0.433 32 D N 0.289 120.672 120.400 -0.028 0.000 2.144 32 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 32 D C 1.133 177.468 176.300 0.059 0.000 0.984 32 D CA 1.287 55.296 54.000 0.014 0.000 0.834 32 D CB -0.631 40.176 40.800 0.012 0.000 0.955 32 D HN 0.271 nan 8.370 nan 0.000 0.465 33 D N 0.293 120.758 120.400 0.108 0.000 2.144 33 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 33 D C 2.212 178.540 176.300 0.046 0.000 0.978 33 D CA 0.368 54.441 54.000 0.122 0.000 0.833 33 D CB -0.313 40.578 40.800 0.152 0.000 0.961 33 D HN 0.192 nan 8.370 nan 0.000 0.470 34 L N 1.430 122.698 121.223 0.074 0.000 2.083 34 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 34 L C 2.166 179.028 176.870 -0.012 0.000 1.083 34 L CA 1.706 56.575 54.840 0.047 0.000 0.752 34 L CB -0.406 41.802 42.059 0.248 0.000 0.899 34 L HN -0.141 nan 8.230 nan 0.000 0.433 35 K N -0.494 119.922 120.400 0.026 0.000 2.032 35 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 35 K C 2.142 178.727 176.600 -0.024 0.000 1.048 35 K CA 1.736 58.033 56.287 0.015 0.000 0.927 35 K CB -0.068 32.447 32.500 0.026 0.000 0.712 35 K HN 0.312 nan 8.250 nan 0.000 0.441 36 K N 0.724 121.115 120.400 -0.016 0.000 2.057 36 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 36 K C 2.226 178.736 176.600 -0.151 0.000 1.049 36 K CA 1.475 57.763 56.287 0.001 0.000 0.931 36 K CB -0.268 32.308 32.500 0.126 0.000 0.714 36 K HN 0.202 nan 8.250 nan 0.000 0.440 37 L N 1.309 122.247 121.223 -0.475 0.000 2.013 37 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 37 L C 2.122 178.749 176.870 -0.405 0.000 1.073 37 L CA 1.411 55.682 54.840 -0.948 0.000 0.753 37 L CB -0.134 41.332 42.059 -0.988 0.000 0.890 37 L HN 0.172 nan 8.230 nan 0.000 0.432 38 L N -0.687 120.388 121.223 -0.248 0.000 2.109 38 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 38 L C 2.517 179.319 176.870 -0.112 0.000 1.086 38 L CA 1.209 55.940 54.840 -0.182 0.000 0.760 38 L CB -0.508 41.465 42.059 -0.145 0.000 0.910 38 L HN 0.295 nan 8.230 nan 0.000 0.437 39 E N -0.588 119.569 120.200 -0.073 0.000 2.110 39 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 39 E C 1.964 178.549 176.600 -0.024 0.000 0.988 39 E CA 1.757 58.138 56.400 -0.032 0.000 0.804 39 E CB -0.028 29.669 29.700 -0.005 0.000 0.745 39 E HN 0.428 nan 8.360 nan 0.000 0.458 40 T N 0.290 114.830 114.554 -0.023 0.000 3.031 40 T HA 0.006 4.356 4.350 -0.000 0.000 0.254 40 T C 1.386 176.097 174.700 0.018 0.000 1.060 40 T CA 0.556 62.672 62.100 0.028 0.000 1.135 40 T CB 0.210 69.153 68.868 0.125 0.000 0.896 40 T HN 0.029 nan 8.240 nan 0.000 0.472 41 E N 1.419 121.601 120.200 -0.031 0.000 2.389 41 E HA 0.155 4.505 4.350 -0.000 0.000 0.199 41 E C 0.974 177.541 176.600 -0.056 0.000 0.978 41 E CA 0.133 56.524 56.400 -0.015 0.000 0.912 41 E CB 0.444 30.140 29.700 -0.007 0.000 0.907 41 E HN 0.475 nan 8.360 nan 0.000 0.494 42 S N 1.558 117.195 115.700 -0.105 0.000 2.578 42 S HA 0.615 5.085 4.470 -0.000 0.000 0.301 42 S C -2.684 171.809 174.600 -0.177 0.000 1.091 42 S CA -1.556 56.548 58.200 -0.159 0.000 1.032 42 S CB 2.440 65.507 63.200 -0.222 0.000 1.064 42 S HN -0.248 nan 8.310 nan 0.000 0.508 43 P HA 0.253 nan 4.420 nan 0.000 0.276 43 P C 0.439 177.543 177.300 -0.327 0.000 1.261 43 P CA -0.308 62.604 63.100 -0.313 0.000 0.800 43 P CB 0.647 32.073 31.700 -0.456 0.000 1.066 44 Q N 1.508 121.211 119.800 -0.162 0.000 2.152 44 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 44 Q C 1.808 177.802 176.000 -0.011 0.000 0.985 44 Q CA 2.172 57.948 55.803 -0.045 0.000 0.863 44 Q CB -1.322 27.437 28.738 0.034 0.000 0.904 44 Q HN 0.622 nan 8.270 nan 0.000 0.422 45 Y N -2.274 118.064 120.300 0.064 0.000 2.509 45 Y HA 0.119 4.669 4.550 -0.000 0.000 0.293 45 Y C 1.411 177.386 175.900 0.125 0.000 1.133 45 Y CA 0.214 58.360 58.100 0.076 0.000 1.283 45 Y CB -0.146 38.348 38.460 0.057 0.000 1.001 45 Y HN 0.075 nan 8.280 nan 0.000 0.555 46 I N 0.706 121.174 120.570 -0.170 0.000 2.556 46 I HA -0.026 4.144 4.170 -0.000 0.000 0.251 46 I C 2.335 178.602 176.117 0.249 0.000 1.105 46 I CA 0.649 62.009 61.300 0.100 0.000 1.436 46 I CB -0.896 37.024 38.000 -0.134 0.000 1.139 46 I HN 0.209 nan 8.210 nan 0.000 0.438 47 R N 1.617 122.156 120.500 0.064 0.000 2.127 47 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 47 R C 2.118 178.516 176.300 0.164 0.000 1.134 47 R CA 1.587 57.752 56.100 0.107 0.000 0.975 47 R CB -0.327 29.987 30.300 0.023 0.000 0.865 47 R HN 0.489 nan 8.270 nan 0.000 0.447 48 K N 0.994 121.476 120.400 0.137 0.000 2.362 48 K HA -0.163 4.157 4.320 -0.000 0.000 0.200 48 K C 1.845 178.503 176.600 0.097 0.000 1.046 48 K CA 1.511 57.862 56.287 0.106 0.000 0.952 48 K CB -0.060 32.498 32.500 0.095 0.000 0.753 48 K HN -0.001 nan 8.250 nan 0.000 0.466 49 K N 1.165 121.641 120.400 0.127 0.000 2.209 49 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 49 K C 0.228 176.837 176.600 0.015 0.000 1.048 49 K CA 1.075 57.358 56.287 -0.007 0.000 0.940 49 K CB -0.175 32.180 32.500 -0.242 0.000 0.729 49 K HN 0.429 nan 8.250 nan 0.000 0.451 50 G N -1.515 107.370 108.800 0.142 0.000 2.911 50 G HA2 0.004 3.964 3.960 -0.000 0.000 0.686 50 G HA3 0.004 3.964 3.960 -0.000 0.000 0.686 50 G C 0.314 175.356 174.900 0.236 0.000 1.136 50 G CA -0.328 44.855 45.100 0.137 0.000 0.764 50 G HN 0.286 nan 8.290 nan 0.000 0.626 51 A N 1.067 124.015 122.820 0.214 0.000 1.902 51 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 51 A C 2.069 179.807 177.584 0.256 0.000 1.181 51 A CA 2.541 54.726 52.037 0.246 0.000 0.623 51 A CB -0.323 18.762 19.000 0.142 0.000 0.818 51 A HN 0.751 nan 8.150 nan 0.000 0.443 52 D N -0.229 120.270 120.400 0.165 0.000 2.117 52 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 52 D C 2.080 178.494 176.300 0.190 0.000 0.987 52 D CA 1.476 55.572 54.000 0.160 0.000 0.829 52 D CB -0.456 40.394 40.800 0.084 0.000 0.961 52 D HN 0.222 nan 8.370 nan 0.000 0.460 53 V N -0.212 119.769 119.914 0.112 0.000 2.343 53 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 53 V C 2.142 178.254 176.094 0.030 0.000 1.051 53 V CA 1.301 63.613 62.300 0.021 0.000 1.036 53 V CB -0.651 31.116 31.823 -0.093 0.000 0.654 53 V HN 0.273 nan 8.190 nan 0.000 0.451 54 W N -0.883 120.468 121.300 0.085 0.000 2.358 54 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 54 W C 2.388 178.958 176.519 0.085 0.000 1.208 54 W CA 1.357 58.743 57.345 0.068 0.000 1.274 54 W CB -0.501 28.998 29.460 0.066 0.000 1.138 54 W HN 0.226 nan 8.180 nan 0.000 0.515 55 F N 1.524 121.636 119.950 0.271 0.000 2.126 55 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 55 F C 2.468 178.348 175.800 0.134 0.000 1.096 55 F CA 2.228 60.337 58.000 0.180 0.000 1.255 55 F CB -0.494 38.587 39.000 0.135 0.000 0.997 55 F HN -0.266 nan 8.300 nan 0.000 0.479 56 K N 0.313 120.856 120.400 0.237 0.000 2.057 56 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 56 K C 2.209 178.818 176.600 0.016 0.000 1.050 56 K CA 1.696 58.055 56.287 0.119 0.000 0.935 56 K CB -0.347 32.226 32.500 0.122 0.000 0.715 56 K HN 0.450 nan 8.250 nan 0.000 0.439 57 E N 0.493 120.707 120.200 0.023 0.000 2.110 57 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 57 E C 1.896 178.504 176.600 0.013 0.000 0.988 57 E CA 0.981 57.383 56.400 0.002 0.000 0.804 57 E CB 0.049 29.725 29.700 -0.040 0.000 0.745 57 E HN 0.337 nan 8.360 nan 0.000 0.458 58 L N 0.400 121.628 121.223 0.009 0.000 2.270 58 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 58 L C 1.125 177.900 176.870 -0.158 0.000 1.104 58 L CA 0.157 54.971 54.840 -0.043 0.000 0.804 58 L CB 0.052 42.103 42.059 -0.014 0.000 0.937 58 L HN 0.039 nan 8.230 nan 0.000 0.450 59 D N 0.833 121.062 120.400 -0.285 0.000 2.551 59 D HA 0.040 4.680 4.640 -0.000 0.000 0.223 59 D C 1.322 177.557 176.300 -0.109 0.000 1.144 59 D CA 0.028 53.861 54.000 -0.278 0.000 1.025 59 D CB 0.345 40.872 40.800 -0.456 0.000 1.085 59 D HN -0.037 nan 8.370 nan 0.000 0.506 60 I N 2.215 122.742 120.570 -0.071 0.000 2.226 60 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 60 I C 1.839 177.946 176.117 -0.016 0.000 1.100 60 I CA 0.896 62.174 61.300 -0.036 0.000 1.374 60 I CB -0.929 37.053 38.000 -0.030 0.000 1.057 60 I HN 0.449 nan 8.210 nan 0.000 0.413 61 N N 0.933 119.627 118.700 -0.010 0.000 2.383 61 N HA -0.108 4.632 4.740 -0.000 0.000 0.192 61 N C 0.430 175.955 175.510 0.025 0.000 1.141 61 N CA 0.977 54.033 53.050 0.009 0.000 0.851 61 N CB -0.879 37.617 38.487 0.015 0.000 0.976 61 N HN 0.435 nan 8.380 nan 0.000 0.465 62 T N -1.342 113.226 114.554 0.024 0.000 3.708 62 T HA -0.241 4.109 4.350 -0.000 0.000 0.375 62 T C 0.005 174.756 174.700 0.085 0.000 0.763 62 T CA 1.109 63.243 62.100 0.058 0.000 1.915 62 T CB -2.283 66.620 68.868 0.057 0.000 1.783 62 T HN 0.591 nan 8.240 nan 0.000 0.734 63 D N -0.281 120.174 120.400 0.092 0.000 2.363 63 D HA 0.345 4.985 4.640 -0.000 0.000 0.214 63 D C 1.626 178.038 176.300 0.187 0.000 1.093 63 D CA 0.287 54.358 54.000 0.118 0.000 0.837 63 D CB -0.346 40.512 40.800 0.096 0.000 0.948 63 D HN 1.406 nan 8.370 nan 0.000 0.507 64 G N -0.541 108.413 108.800 0.257 0.000 2.136 64 G HA2 0.049 4.009 3.960 -0.000 0.000 0.242 64 G HA3 0.049 4.009 3.960 -0.000 0.000 0.242 64 G C 0.272 175.514 174.900 0.570 0.000 0.989 64 G CA 0.148 45.502 45.100 0.423 0.000 0.682 64 G HN 0.966 nan 8.290 nan 0.000 0.522 65 A N -1.507 121.536 122.820 0.372 0.000 2.594 65 A HA 0.861 5.181 4.320 -0.000 0.000 0.291 65 A C -0.751 176.849 177.584 0.027 0.000 1.105 65 A CA -0.162 52.016 52.037 0.234 0.000 0.694 65 A CB 1.907 20.903 19.000 -0.007 0.000 1.291 65 A HN 1.257 nan 8.150 nan 0.000 0.410 66 V N 3.164 123.095 119.914 0.028 0.000 2.328 66 V HA 0.308 4.428 4.120 -0.000 0.000 0.278 66 V C -0.014 176.183 176.094 0.173 0.000 1.021 66 V CA -0.649 61.665 62.300 0.024 0.000 0.838 66 V CB 0.792 32.653 31.823 0.063 0.000 0.999 66 V HN 1.027 nan 8.190 nan 0.000 0.447 67 N N 3.664 122.438 118.700 0.123 0.000 2.405 67 N HA 0.191 4.931 4.740 -0.000 0.000 0.269 67 N C 0.775 176.281 175.510 -0.006 0.000 1.249 67 N CA -0.577 52.574 53.050 0.168 0.000 0.974 67 N CB 0.418 38.980 38.487 0.126 0.000 1.204 67 N HN 0.324 nan 8.380 nan 0.000 0.565 68 F N 0.222 119.962 119.950 -0.349 0.000 2.146 68 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 68 F C 2.426 178.099 175.800 -0.212 0.000 1.096 68 F CA 1.927 59.522 58.000 -0.676 0.000 1.275 68 F CB -0.406 38.264 39.000 -0.550 0.000 1.008 68 F HN 0.726 nan 8.300 nan 0.000 0.480 69 Q N -0.207 119.508 119.800 -0.142 0.000 2.170 69 Q HA -0.213 4.127 4.340 -0.000 0.000 0.203 69 Q C 1.786 177.667 176.000 -0.198 0.000 0.976 69 Q CA 1.848 57.534 55.803 -0.196 0.000 0.858 69 Q CB -0.876 27.829 28.738 -0.055 0.000 0.907 69 Q HN 0.526 nan 8.270 nan 0.000 0.433 70 E N 0.553 120.682 120.200 -0.118 0.000 2.077 70 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 70 E C 1.670 178.214 176.600 -0.094 0.000 0.989 70 E CA 1.215 57.564 56.400 -0.085 0.000 0.800 70 E CB -0.254 29.420 29.700 -0.043 0.000 0.746 70 E HN 0.387 nan 8.360 nan 0.000 0.452 71 F N 1.555 121.344 119.950 -0.269 0.000 2.161 71 F HA -0.181 4.346 4.527 0.000 0.000 0.300 71 F C 1.753 177.357 175.800 -0.328 0.000 1.089 71 F CA 1.209 59.055 58.000 -0.257 0.000 1.282 71 F CB -0.146 38.697 39.000 -0.261 0.000 1.010 71 F HN -0.069 nan 8.300 nan 0.000 0.485 72 L N -0.151 120.695 121.223 -0.629 0.000 2.265 72 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 72 L C 2.401 179.028 176.870 -0.405 0.000 1.117 72 L CA 0.955 55.421 54.840 -0.623 0.000 0.782 72 L CB -0.672 41.077 42.059 -0.517 0.000 0.914 72 L HN 0.217 nan 8.230 nan 0.000 0.441 73 I N -0.496 119.907 120.570 -0.278 0.000 2.163 73 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 73 I C 2.512 178.533 176.117 -0.160 0.000 1.085 73 I CA 1.174 62.382 61.300 -0.154 0.000 1.347 73 I CB -0.304 37.661 38.000 -0.057 0.000 1.044 73 I HN 0.220 nan 8.210 nan 0.000 0.408 74 L N 0.628 121.687 121.223 -0.273 0.000 2.012 74 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 74 L C 2.433 179.042 176.870 -0.434 0.000 1.073 74 L CA 1.854 56.444 54.840 -0.418 0.000 0.748 74 L CB -0.506 41.221 42.059 -0.553 0.000 0.891 74 L HN 0.000 nan 8.230 nan 0.000 0.431 75 V N -0.148 119.413 119.914 -0.589 0.000 2.343 75 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 75 V C 2.516 178.470 176.094 -0.233 0.000 1.051 75 V CA 2.210 64.242 62.300 -0.448 0.000 1.036 75 V CB -0.574 30.926 31.823 -0.539 0.000 0.654 75 V HN 0.451 nan 8.190 nan 0.000 0.451 76 I N -0.396 120.052 120.570 -0.203 0.000 2.127 76 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 76 I C 2.611 178.704 176.117 -0.039 0.000 1.075 76 I CA 1.763 63.001 61.300 -0.103 0.000 1.334 76 I CB -0.438 37.507 38.000 -0.091 0.000 1.040 76 I HN 0.261 nan 8.210 nan 0.000 0.405 77 K N 0.255 120.649 120.400 -0.009 0.000 2.057 77 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 77 K C 2.176 178.835 176.600 0.099 0.000 1.049 77 K CA 1.395 57.738 56.287 0.093 0.000 0.931 77 K CB -0.164 32.483 32.500 0.245 0.000 0.714 77 K HN 0.295 nan 8.250 nan 0.000 0.440 78 M N 0.077 119.685 119.600 0.013 0.000 2.149 78 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 78 M C 2.322 178.662 176.300 0.066 0.000 1.064 78 M CA 1.743 57.058 55.300 0.024 0.000 1.102 78 M CB -0.561 31.984 32.600 -0.092 0.000 1.369 78 M HN 0.335 nan 8.290 nan 0.000 0.408 79 G N -0.288 108.526 108.800 0.024 0.000 2.433 79 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 79 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 79 G C 1.449 176.407 174.900 0.096 0.000 1.186 79 G CA 0.827 45.955 45.100 0.046 0.000 0.779 79 G HN 0.307 nan 8.290 nan 0.000 0.543 80 V N 1.703 121.666 119.914 0.081 0.000 2.287 80 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 80 V C 3.350 179.535 176.094 0.151 0.000 1.053 80 V CA 2.154 64.520 62.300 0.109 0.000 1.027 80 V CB -0.958 30.909 31.823 0.073 0.000 0.646 80 V HN 0.488 nan 8.190 nan 0.000 0.447 81 A N -0.057 122.855 122.820 0.153 0.000 1.877 81 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 81 A C 2.433 180.090 177.584 0.121 0.000 1.186 81 A CA 2.170 54.296 52.037 0.149 0.000 0.620 81 A CB -0.846 18.334 19.000 0.300 0.000 0.822 81 A HN 0.583 nan 8.150 nan 0.000 0.443 82 A N -1.202 121.739 122.820 0.201 0.000 1.902 82 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 82 A C 2.143 179.802 177.584 0.125 0.000 1.181 82 A CA 1.775 53.922 52.037 0.184 0.000 0.623 82 A CB -0.985 18.124 19.000 0.182 0.000 0.818 82 A HN 0.784 nan 8.150 nan 0.000 0.443 83 H N -0.072 119.043 119.070 0.074 0.000 2.321 83 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 83 H C 2.030 177.442 175.328 0.139 0.000 1.087 83 H CA 2.028 58.125 56.048 0.081 0.000 1.319 83 H CB -0.143 29.654 29.762 0.059 0.000 1.379 83 H HN 0.465 nan 8.280 nan 0.000 0.501 84 K N 0.308 120.725 120.400 0.028 0.000 2.044 84 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 84 K C 2.439 178.955 176.600 -0.140 0.000 1.049 84 K CA 1.536 57.784 56.287 -0.065 0.000 0.927 84 K CB 0.139 32.618 32.500 -0.034 0.000 0.713 84 K HN 0.225 nan 8.250 nan 0.000 0.443 85 K N 0.277 120.604 120.400 -0.121 0.000 2.057 85 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 85 K C 2.177 178.735 176.600 -0.070 0.000 1.049 85 K CA 1.653 57.859 56.287 -0.136 0.000 0.931 85 K CB -0.442 31.962 32.500 -0.161 0.000 0.714 85 K HN 0.226 nan 8.250 nan 0.000 0.440 86 S N 1.680 117.362 115.700 -0.031 0.000 2.500 86 S HA -0.142 4.328 4.470 -0.000 0.000 0.239 86 S C 1.016 175.641 174.600 0.041 0.000 0.989 86 S CA 0.854 59.052 58.200 -0.002 0.000 0.951 86 S CB -0.480 62.721 63.200 0.002 0.000 0.759 86 S HN 0.445 nan 8.310 nan 0.000 0.523 87 H N 0.265 119.221 119.070 -0.190 0.000 2.535 87 H HA 0.412 4.968 4.556 -0.000 0.000 0.232 87 H C -0.424 174.832 175.328 -0.121 0.000 1.405 87 H CA -0.231 55.732 56.048 -0.142 0.000 1.224 87 H CB -1.074 28.604 29.762 -0.140 0.000 1.763 87 H HN 0.242 nan 8.280 nan 0.000 0.529 88 E N 0.000 120.092 120.200 -0.181 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.286 56.400 -0.190 0.000 0.976 88 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440