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 2izv_1_C DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAML XXXXXXXXXX XNEVNFREIP DATA SEQUENCE SHVLSKVCMY FTYKVRYTNS STEIPEFPIA PEIALELLMA ANFLDC 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.101 176.300 -0.332 0.000 1.140 17 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 17 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 18 Y N 0.582 120.877 120.300 -0.009 0.000 2.524 18 Y HA 0.658 5.208 4.550 -0.000 0.000 0.344 18 Y C 0.089 176.003 175.900 0.023 0.000 1.012 18 Y CA -1.015 57.087 58.100 0.003 0.000 1.068 18 Y CB 1.677 40.143 38.460 0.010 0.000 1.249 18 Y HN 0.021 nan 8.280 nan 0.000 0.468 19 V N -0.648 119.390 119.914 0.206 0.000 3.040 19 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 19 V C -1.211 174.999 176.094 0.193 0.000 1.115 19 V CA -1.443 60.952 62.300 0.157 0.000 0.998 19 V CB 2.034 33.925 31.823 0.112 0.000 1.042 19 V HN 0.724 nan 8.190 nan 0.000 0.433 20 K N 2.360 122.856 120.400 0.160 0.000 2.307 20 K HA 0.708 5.028 4.320 -0.000 0.000 0.263 20 K C -1.564 175.160 176.600 0.207 0.000 0.973 20 K CA -0.691 55.702 56.287 0.176 0.000 0.846 20 K CB 1.359 33.928 32.500 0.114 0.000 1.100 20 K HN 0.821 nan 8.250 nan 0.000 0.438 21 L N 6.553 127.968 121.223 0.321 0.000 2.298 21 L HA 0.497 4.836 4.340 -0.000 0.000 0.284 21 L C -0.344 176.812 176.870 0.478 0.000 1.013 21 L CA -0.813 54.282 54.840 0.426 0.000 0.824 21 L CB 1.323 43.740 42.059 0.597 0.000 1.221 21 L HN 0.507 nan 8.230 nan 0.000 0.418 22 I N 2.333 123.115 120.570 0.354 0.000 2.354 22 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 22 I C 0.737 177.087 176.117 0.388 0.000 0.989 22 I CA -0.271 61.213 61.300 0.307 0.000 1.188 22 I CB 1.906 39.991 38.000 0.142 0.000 1.342 22 I HN 0.694 nan 8.210 nan 0.000 0.457 23 S N 3.217 119.165 115.700 0.413 0.000 2.655 23 S HA 0.149 4.619 4.470 -0.000 0.000 0.265 23 S C 1.297 176.035 174.600 0.229 0.000 1.240 23 S CA -0.111 58.299 58.200 0.349 0.000 0.986 23 S CB 1.417 64.844 63.200 0.378 0.000 0.985 23 S HN 0.747 nan 8.310 nan 0.000 0.562 24 S N 0.406 116.207 115.700 0.167 0.000 2.382 24 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 24 S C 1.167 175.831 174.600 0.108 0.000 1.027 24 S CA 1.119 59.386 58.200 0.112 0.000 0.991 24 S CB -0.926 62.315 63.200 0.069 0.000 0.823 24 S HN 0.900 nan 8.310 nan 0.000 0.469 25 D N 0.487 120.969 120.400 0.137 0.000 2.328 25 D HA 0.209 4.849 4.640 -0.000 0.000 0.226 25 D C 1.350 177.736 176.300 0.142 0.000 1.066 25 D CA 0.646 54.731 54.000 0.140 0.000 0.861 25 D CB -0.480 40.420 40.800 0.166 0.000 0.912 25 D HN 0.665 nan 8.370 nan 0.000 0.521 26 G N 0.241 109.120 108.800 0.132 0.000 2.175 26 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 26 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 26 G C 0.070 174.981 174.900 0.018 0.000 0.982 26 G CA -0.249 44.889 45.100 0.063 0.000 0.641 26 G HN 0.547 nan 8.290 nan 0.000 0.527 27 H N 1.325 120.399 119.070 0.006 0.000 2.764 27 H HA 0.321 4.877 4.556 -0.000 0.000 0.341 27 H C 0.007 175.212 175.328 -0.205 0.000 1.072 27 H CA 0.543 56.501 56.048 -0.149 0.000 1.444 27 H CB 0.709 30.362 29.762 -0.183 0.000 1.458 27 H HN 0.469 nan 8.280 nan 0.000 0.572 28 E N 3.858 123.901 120.200 -0.262 0.000 2.129 28 E HA 0.200 4.550 4.350 -0.000 0.000 0.268 28 E C -0.962 175.471 176.600 -0.279 0.000 0.900 28 E CA -0.472 55.846 56.400 -0.137 0.000 0.755 28 E CB 1.109 30.765 29.700 -0.073 0.000 1.117 28 E HN 0.315 nan 8.360 nan 0.000 0.410 29 F N 3.055 123.097 119.950 0.154 0.000 2.388 29 F HA 0.383 4.910 4.527 -0.001 0.000 0.358 29 F C 0.302 176.197 175.800 0.158 0.000 1.122 29 F CA -0.745 57.347 58.000 0.154 0.000 1.056 29 F CB 0.760 39.859 39.000 0.165 0.000 1.155 29 F HN 0.272 nan 8.300 nan 0.000 0.461 30 I N 5.411 126.137 120.570 0.260 0.000 2.301 30 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 30 I C -0.227 176.081 176.117 0.318 0.000 1.046 30 I CA -0.665 60.774 61.300 0.231 0.000 1.282 30 I CB 0.600 38.651 38.000 0.085 0.000 1.409 30 I HN 0.396 nan 8.210 nan 0.000 0.484 31 V N 3.461 123.588 119.914 0.355 0.000 3.074 31 V HA 0.545 4.664 4.120 -0.000 0.000 0.314 31 V C -0.272 175.934 176.094 0.187 0.000 1.117 31 V CA -1.212 61.278 62.300 0.317 0.000 1.014 31 V CB 1.860 33.879 31.823 0.326 0.000 1.057 31 V HN 0.560 nan 8.190 nan 0.000 0.438 32 K N 1.530 121.851 120.400 -0.132 0.000 2.382 32 K HA 0.252 4.571 4.320 -0.000 0.000 0.275 32 K C 0.996 177.457 176.600 -0.230 0.000 1.009 32 K CA -0.215 55.775 56.287 -0.496 0.000 0.970 32 K CB 0.972 32.976 32.500 -0.826 0.000 0.934 32 K HN 0.705 nan 8.250 nan 0.000 0.479 33 R N 2.197 122.575 120.500 -0.203 0.000 2.083 33 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 33 R C 1.963 178.218 176.300 -0.075 0.000 1.137 33 R CA 1.756 57.801 56.100 -0.092 0.000 0.951 33 R CB -0.006 30.249 30.300 -0.075 0.000 0.851 33 R HN 0.729 nan 8.270 nan 0.000 0.434 34 E N -0.538 119.620 120.200 -0.070 0.000 2.130 34 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 34 E C 1.491 178.150 176.600 0.098 0.000 0.998 34 E CA 1.636 58.048 56.400 0.020 0.000 0.806 34 E CB 0.020 29.758 29.700 0.063 0.000 0.738 34 E HN 0.502 nan 8.360 nan 0.000 0.459 35 H N -0.640 118.349 119.070 -0.135 0.000 2.415 35 H HA 0.142 4.698 4.556 -0.001 0.000 0.297 35 H C 1.839 176.918 175.328 -0.415 0.000 1.048 35 H CA 1.128 57.089 56.048 -0.145 0.000 1.365 35 H CB -0.502 29.266 29.762 0.009 0.000 1.421 35 H HN 0.264 nan 8.280 nan 0.000 0.533 36 A N 0.935 123.617 122.820 -0.231 0.000 2.015 36 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 36 A C 2.193 179.499 177.584 -0.463 0.000 1.163 36 A CA 0.862 52.596 52.037 -0.503 0.000 0.646 36 A CB -0.801 18.137 19.000 -0.103 0.000 0.806 36 A HN 0.340 nan 8.150 nan 0.000 0.448 37 L N -0.561 120.510 121.223 -0.253 0.000 2.456 37 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 37 L C 2.362 179.116 176.870 -0.194 0.000 1.148 37 L CA 1.104 55.840 54.840 -0.173 0.000 0.825 37 L CB -0.895 41.105 42.059 -0.098 0.000 0.937 37 L HN 0.304 nan 8.230 nan 0.000 0.450 38 T N -0.753 113.627 114.554 -0.291 0.000 2.760 38 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 38 T C 1.179 175.807 174.700 -0.120 0.000 1.047 38 T CA 1.233 63.209 62.100 -0.206 0.000 1.139 38 T CB -0.152 68.584 68.868 -0.220 0.000 0.855 38 T HN 0.329 nan 8.240 nan 0.000 0.471 39 S N 0.377 115.943 115.700 -0.223 0.000 2.465 39 S HA 0.457 4.927 4.470 -0.000 0.000 0.279 39 S C 1.539 176.117 174.600 -0.038 0.000 1.201 39 S CA -0.353 57.830 58.200 -0.029 0.000 1.053 39 S CB 1.249 64.489 63.200 0.067 0.000 0.953 39 S HN 0.329 nan 8.310 nan 0.000 0.488 40 G N 3.591 112.379 108.800 -0.021 0.000 2.422 40 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 40 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 40 G C 1.212 176.087 174.900 -0.043 0.000 1.140 40 G CA 1.143 46.222 45.100 -0.034 0.000 0.775 40 G HN 0.723 nan 8.290 nan 0.000 0.545 41 T N 1.239 115.762 114.554 -0.052 0.000 2.777 41 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 41 T C 2.382 177.082 174.700 -0.000 0.000 1.040 41 T CA 0.809 62.861 62.100 -0.079 0.000 1.141 41 T CB -0.097 68.656 68.868 -0.191 0.000 0.868 41 T HN 0.243 nan 8.240 nan 0.000 0.444 42 I N 0.844 121.447 120.570 0.054 0.000 2.252 42 I HA -0.127 4.042 4.170 -0.000 0.000 0.245 42 I C 2.610 178.737 176.117 0.017 0.000 1.102 42 I CA 1.153 62.504 61.300 0.084 0.000 1.385 42 I CB -0.300 37.776 38.000 0.127 0.000 1.064 42 I HN 0.166 nan 8.210 nan 0.000 0.414 43 K N 1.433 121.823 120.400 -0.018 0.000 2.074 43 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 43 K C 2.118 178.706 176.600 -0.020 0.000 1.048 43 K CA 1.740 58.010 56.287 -0.029 0.000 0.926 43 K CB -0.111 32.364 32.500 -0.042 0.000 0.713 43 K HN 0.327 nan 8.250 nan 0.000 0.444 44 A N 1.395 124.203 122.820 -0.020 0.000 1.968 44 A HA -0.078 4.241 4.320 -0.000 0.000 0.217 44 A C 1.956 179.533 177.584 -0.012 0.000 1.169 44 A CA 1.381 53.406 52.037 -0.019 0.000 0.638 44 A CB -0.450 18.532 19.000 -0.029 0.000 0.812 44 A HN 0.605 nan 8.150 nan 0.000 0.446 45 M N -1.342 118.256 119.600 -0.004 0.000 2.505 45 M HA 0.458 4.938 4.480 -0.000 0.000 0.230 45 M C -0.398 175.901 176.300 -0.001 0.000 1.153 45 M CA 0.253 55.553 55.300 -0.001 0.000 0.997 45 M CB -0.231 32.372 32.600 0.005 0.000 1.606 45 M HN 0.104 nan 8.290 nan 0.000 0.481 59 E N 0.078 120.294 120.200 0.026 0.000 2.238 59 E HA 0.689 5.038 4.350 -0.000 0.000 0.267 59 E C -1.521 175.068 176.600 -0.018 0.000 0.887 59 E CA -0.886 55.527 56.400 0.022 0.000 0.769 59 E CB 3.216 32.924 29.700 0.014 0.000 1.187 59 E HN 0.221 nan 8.360 nan 0.000 0.416 60 V N 2.728 122.613 119.914 -0.048 0.000 2.577 60 V HA 0.270 4.390 4.120 -0.000 0.000 0.303 60 V C -0.480 175.417 176.094 -0.329 0.000 1.042 60 V CA -0.962 61.212 62.300 -0.210 0.000 0.872 60 V CB 1.976 33.639 31.823 -0.267 0.000 0.998 60 V HN 0.598 nan 8.190 nan 0.000 0.423 61 N N 2.925 121.418 118.700 -0.344 0.000 2.421 61 N HA 0.515 5.254 4.740 -0.000 0.000 0.285 61 N C -1.517 173.770 175.510 -0.373 0.000 1.027 61 N CA -0.247 52.660 53.050 -0.239 0.000 0.918 61 N CB 1.454 39.889 38.487 -0.086 0.000 1.152 61 N HN 0.458 nan 8.380 nan 0.000 0.485 62 F N 1.615 121.616 119.950 0.085 0.000 2.359 62 F HA 0.273 4.800 4.527 0.000 0.000 0.370 62 F C 1.555 177.360 175.800 0.009 0.000 1.077 62 F CA -0.618 57.415 58.000 0.054 0.000 1.136 62 F CB 0.884 39.922 39.000 0.063 0.000 1.387 62 F HN 0.274 nan 8.300 nan 0.000 0.468 63 R N -0.223 120.349 120.500 0.119 0.000 2.316 63 R HA 0.040 4.380 4.340 -0.000 0.000 0.202 63 R C 1.167 177.485 176.300 0.030 0.000 1.029 63 R CA 0.770 56.908 56.100 0.064 0.000 1.018 63 R CB -0.448 29.872 30.300 0.034 0.000 0.888 63 R HN 0.537 nan 8.270 nan 0.000 0.471 64 E N -0.718 119.479 120.200 -0.005 0.000 2.562 64 E HA 0.284 4.634 4.350 -0.000 0.000 0.214 64 E C -0.086 176.453 176.600 -0.102 0.000 0.979 64 E CA 0.069 56.422 56.400 -0.078 0.000 1.002 64 E CB 0.638 30.236 29.700 -0.170 0.000 1.048 64 E HN 0.391 nan 8.360 nan 0.000 0.488 65 I N 3.911 124.444 120.570 -0.062 0.000 2.355 65 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 65 I C -2.343 173.735 176.117 -0.065 0.000 0.999 65 I CA -2.131 59.096 61.300 -0.122 0.000 1.163 65 I CB 1.755 39.623 38.000 -0.220 0.000 1.316 65 I HN -0.240 nan 8.210 nan 0.000 0.454 66 P HA 0.181 nan 4.420 nan 0.000 0.280 66 P C 0.531 177.763 177.300 -0.114 0.000 1.272 66 P CA -0.532 62.525 63.100 -0.072 0.000 0.819 66 P CB 1.214 32.873 31.700 -0.067 0.000 1.122 67 S N -0.034 115.684 115.700 0.029 0.000 2.382 67 S HA -0.229 4.241 4.470 -0.000 0.000 0.228 67 S C 1.798 176.392 174.600 -0.009 0.000 1.027 67 S CA 1.253 59.511 58.200 0.096 0.000 0.991 67 S CB -1.747 61.445 63.200 -0.013 0.000 0.823 67 S HN 0.685 nan 8.310 nan 0.000 0.469 68 H N 0.631 119.678 119.070 -0.038 0.000 2.521 68 H HA 0.145 4.701 4.556 0.000 0.000 0.286 68 H C 1.719 176.996 175.328 -0.084 0.000 1.034 68 H CA 1.211 57.225 56.048 -0.057 0.000 1.278 68 H CB -0.438 29.295 29.762 -0.048 0.000 1.386 68 H HN 0.417 nan 8.280 nan 0.000 0.567 69 V N 0.717 120.330 119.914 -0.501 0.000 2.685 69 V HA -0.103 4.017 4.120 -0.000 0.000 0.244 69 V C 2.540 178.433 176.094 -0.335 0.000 1.054 69 V CA 0.590 62.659 62.300 -0.386 0.000 1.076 69 V CB -0.243 31.307 31.823 -0.454 0.000 0.725 69 V HN 0.217 nan 8.190 nan 0.000 0.467 70 L N 1.133 122.124 121.223 -0.387 0.000 2.156 70 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 70 L C 2.664 179.069 176.870 -0.776 0.000 1.095 70 L CA 2.182 56.697 54.840 -0.542 0.000 0.770 70 L CB -0.605 41.157 42.059 -0.496 0.000 0.914 70 L HN 0.499 nan 8.230 nan 0.000 0.439 71 S N -1.179 114.091 115.700 -0.716 0.000 2.368 71 S HA -0.243 4.226 4.470 -0.000 0.000 0.225 71 S C 2.113 176.548 174.600 -0.276 0.000 1.030 71 S CA 1.248 59.121 58.200 -0.545 0.000 0.999 71 S CB -0.438 62.711 63.200 -0.085 0.000 0.844 71 S HN 0.324 nan 8.310 nan 0.000 0.459 72 K N 1.259 121.536 120.400 -0.205 0.000 2.097 72 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 72 K C 1.910 178.468 176.600 -0.070 0.000 1.050 72 K CA 1.099 57.340 56.287 -0.077 0.000 0.938 72 K CB -0.745 31.724 32.500 -0.052 0.000 0.718 72 K HN 0.283 nan 8.250 nan 0.000 0.442 73 V N 0.090 119.837 119.914 -0.279 0.000 2.343 73 V HA -0.343 3.776 4.120 -0.000 0.000 0.247 73 V C 2.318 177.948 176.094 -0.773 0.000 1.051 73 V CA 1.862 63.869 62.300 -0.489 0.000 1.036 73 V CB -0.526 30.958 31.823 -0.564 0.000 0.654 73 V HN 0.460 nan 8.190 nan 0.000 0.451 74 C N -0.362 118.588 119.300 -0.583 0.000 2.413 74 C HA -0.238 4.222 4.460 -0.000 0.000 0.276 74 C C 2.841 177.793 174.990 -0.063 0.000 1.248 74 C CA 1.458 60.273 59.018 -0.338 0.000 1.742 74 C CB -1.025 26.642 27.740 -0.121 0.000 2.017 74 C HN 0.539 nan 8.230 nan 0.000 0.481 75 M N -0.869 118.746 119.600 0.024 0.000 2.149 75 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 75 M C 2.171 178.650 176.300 0.299 0.000 1.064 75 M CA 1.927 57.350 55.300 0.205 0.000 1.102 75 M CB -0.645 32.089 32.600 0.223 0.000 1.369 75 M HN 0.519 nan 8.290 nan 0.000 0.408 76 Y N 0.620 120.929 120.300 0.015 0.000 2.181 76 Y HA -0.260 4.290 4.550 -0.001 0.000 0.288 76 Y C 1.861 177.779 175.900 0.030 0.000 1.146 76 Y CA 1.627 59.532 58.100 -0.325 0.000 1.164 76 Y CB -0.280 37.796 38.460 -0.641 0.000 0.982 76 Y HN 0.043 nan 8.280 nan 0.000 0.515 77 F N 0.011 119.963 119.950 0.004 0.000 2.161 77 F HA -0.217 4.310 4.527 0.000 0.000 0.300 77 F C 2.491 178.198 175.800 -0.154 0.000 1.089 77 F CA 1.705 59.671 58.000 -0.057 0.000 1.282 77 F CB -1.595 37.461 39.000 0.094 0.000 1.010 77 F HN 0.020 nan 8.300 nan 0.000 0.485 78 T N -0.992 113.668 114.554 0.178 0.000 2.812 78 T HA -0.232 4.118 4.350 -0.000 0.000 0.264 78 T C 1.781 176.476 174.700 -0.009 0.000 1.042 78 T CA 1.321 63.468 62.100 0.077 0.000 1.140 78 T CB -0.860 68.137 68.868 0.215 0.000 0.870 78 T HN 0.339 nan 8.240 nan 0.000 0.445 79 Y N 2.197 122.455 120.300 -0.069 0.000 2.145 79 Y HA -0.111 4.438 4.550 -0.000 0.000 0.286 79 Y C 2.528 178.324 175.900 -0.173 0.000 1.145 79 Y CA 1.480 59.572 58.100 -0.013 0.000 1.148 79 Y CB -0.103 38.388 38.460 0.053 0.000 0.981 79 Y HN -0.092 nan 8.280 nan 0.000 0.507 80 K N -0.085 120.098 120.400 -0.361 0.000 2.026 80 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 80 K C 1.978 178.396 176.600 -0.304 0.000 1.048 80 K CA 1.702 57.729 56.287 -0.434 0.000 0.929 80 K CB -0.515 31.691 32.500 -0.490 0.000 0.713 80 K HN 0.342 nan 8.250 nan 0.000 0.439 81 V N 1.078 120.797 119.914 -0.325 0.000 2.358 81 V HA -0.198 3.921 4.120 -0.000 0.000 0.246 81 V C 2.540 178.442 176.094 -0.321 0.000 1.047 81 V CA 1.959 64.051 62.300 -0.347 0.000 1.035 81 V CB -0.463 31.006 31.823 -0.589 0.000 0.658 81 V HN 0.339 nan 8.190 nan 0.000 0.452 82 R N -0.401 119.876 120.500 -0.372 0.000 2.115 82 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 82 R C 1.734 177.687 176.300 -0.579 0.000 1.100 82 R CA 1.717 57.538 56.100 -0.465 0.000 0.980 82 R CB -0.371 29.603 30.300 -0.544 0.000 0.875 82 R HN 0.510 nan 8.270 nan 0.000 0.445 83 Y N 0.023 120.152 120.300 -0.285 0.000 2.468 83 Y HA 0.321 4.871 4.550 -0.000 0.000 0.268 83 Y C 0.041 175.801 175.900 -0.233 0.000 1.177 83 Y CA -0.067 57.858 58.100 -0.292 0.000 1.265 83 Y CB 0.205 38.372 38.460 -0.488 0.000 1.103 83 Y HN -0.113 nan 8.280 nan 0.000 0.522 84 T N 2.253 116.735 114.554 -0.119 0.000 2.851 84 T HA 0.014 4.364 4.350 -0.000 0.000 0.298 84 T C 0.312 174.969 174.700 -0.070 0.000 0.977 84 T CA -0.263 61.782 62.100 -0.092 0.000 1.126 84 T CB -0.001 68.800 68.868 -0.111 0.000 0.916 84 T HN 0.322 nan 8.240 nan 0.000 0.529 85 N N 1.824 120.497 118.700 -0.044 0.000 2.696 85 N HA -0.160 4.579 4.740 -0.000 0.000 0.256 85 N C -0.174 175.321 175.510 -0.024 0.000 1.031 85 N CA 0.385 53.416 53.050 -0.032 0.000 0.730 85 N CB -0.775 37.690 38.487 -0.038 0.000 0.894 85 N HN 0.573 nan 8.380 nan 0.000 0.544 86 S N -0.292 115.408 115.700 -0.000 0.000 2.564 86 S HA 0.245 4.715 4.470 -0.000 0.000 0.278 86 S C 1.506 176.122 174.600 0.025 0.000 1.333 86 S CA 0.121 58.343 58.200 0.037 0.000 1.048 86 S CB 0.685 63.948 63.200 0.104 0.000 0.900 86 S HN 0.447 nan 8.310 nan 0.000 0.505 87 S N 2.693 118.409 115.700 0.028 0.000 2.562 87 S HA 0.149 4.618 4.470 -0.000 0.000 0.221 87 S C 0.728 175.352 174.600 0.039 0.000 0.975 87 S CA 0.262 58.475 58.200 0.022 0.000 0.918 87 S CB -0.101 63.105 63.200 0.009 0.000 0.772 87 S HN 0.713 nan 8.310 nan 0.000 0.531 88 T N 0.588 115.182 114.554 0.068 0.000 2.841 88 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 88 T C -1.605 173.119 174.700 0.040 0.000 1.166 88 T CA -0.774 61.364 62.100 0.063 0.000 1.007 88 T CB 1.845 70.772 68.868 0.098 0.000 1.253 88 T HN 0.302 nan 8.240 nan 0.000 0.511 89 E N 1.652 121.859 120.200 0.011 0.000 2.452 89 E HA 0.188 4.538 4.350 -0.000 0.000 0.261 89 E C -0.472 176.076 176.600 -0.085 0.000 0.987 89 E CA -0.031 56.355 56.400 -0.025 0.000 0.926 89 E CB 0.321 30.011 29.700 -0.018 0.000 0.934 89 E HN 0.453 nan 8.360 nan 0.000 0.452 90 I N 6.992 127.473 120.570 -0.149 0.000 2.365 90 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 90 I C -1.567 174.391 176.117 -0.264 0.000 1.004 90 I CA -1.854 59.228 61.300 -0.364 0.000 1.311 90 I CB 0.919 38.731 38.000 -0.313 0.000 1.401 90 I HN 0.531 nan 8.210 nan 0.000 0.491 91 P HA 0.268 nan 4.420 nan 0.000 0.279 91 P C -0.833 176.519 177.300 0.085 0.000 1.276 91 P CA -0.653 62.397 63.100 -0.084 0.000 0.801 91 P CB 0.601 32.267 31.700 -0.057 0.000 1.127 92 E N -0.606 119.638 120.200 0.072 0.000 2.383 92 E HA 0.172 4.522 4.350 -0.000 0.000 0.264 92 E C -0.772 175.853 176.600 0.043 0.000 1.050 92 E CA -0.268 56.179 56.400 0.078 0.000 0.896 92 E CB 0.259 29.970 29.700 0.018 0.000 0.982 92 E HN 0.294 nan 8.360 nan 0.000 0.424 93 F N 4.874 124.689 119.950 -0.225 0.000 2.390 93 F HA 0.248 4.775 4.527 0.000 0.000 0.361 93 F C -1.948 173.740 175.800 -0.186 0.000 1.124 93 F CA -2.676 55.078 58.000 -0.411 0.000 1.149 93 F CB 0.608 39.228 39.000 -0.633 0.000 1.160 93 F HN 0.205 nan 8.300 nan 0.000 0.501 94 P HA 0.328 nan 4.420 nan 0.000 0.282 94 P C -0.932 176.127 177.300 -0.403 0.000 1.262 94 P CA 0.067 62.963 63.100 -0.341 0.000 0.773 94 P CB 1.109 32.645 31.700 -0.273 0.000 0.879 95 I N 2.021 122.474 120.570 -0.195 0.000 2.466 95 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 95 I C 0.336 176.405 176.117 -0.081 0.000 1.026 95 I CA -1.159 60.066 61.300 -0.126 0.000 1.078 95 I CB 2.112 40.094 38.000 -0.030 0.000 1.249 95 I HN 0.303 nan 8.210 nan 0.000 0.429 96 A N 7.398 130.174 122.820 -0.074 0.000 2.388 96 A HA 0.483 4.803 4.320 -0.000 0.000 0.257 96 A C -1.751 175.813 177.584 -0.034 0.000 1.095 96 A CA -1.201 50.804 52.037 -0.052 0.000 0.791 96 A CB 0.011 18.980 19.000 -0.052 0.000 1.029 96 A HN 0.573 nan 8.150 nan 0.000 0.489 97 P HA -0.150 nan 4.420 nan 0.000 0.218 97 P C 0.739 178.029 177.300 -0.017 0.000 1.146 97 P CA 1.336 64.424 63.100 -0.021 0.000 0.813 97 P CB 0.232 31.920 31.700 -0.020 0.000 0.778 98 E N -0.477 119.709 120.200 -0.022 0.000 2.204 98 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 98 E C 1.767 178.364 176.600 -0.005 0.000 0.990 98 E CA 0.928 57.314 56.400 -0.024 0.000 0.821 98 E CB -0.797 28.877 29.700 -0.043 0.000 0.750 98 E HN 0.466 nan 8.360 nan 0.000 0.477 99 I N -4.025 116.553 120.570 0.013 0.000 4.018 99 I HA 0.404 4.574 4.170 -0.000 0.000 0.337 99 I C 1.829 177.961 176.117 0.026 0.000 1.327 99 I CA 0.072 61.410 61.300 0.063 0.000 1.100 99 I CB 0.322 38.390 38.000 0.113 0.000 1.025 99 I HN -0.070 nan 8.210 nan 0.000 0.396 100 A N 2.412 125.235 122.820 0.005 0.000 1.908 100 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 100 A C 2.292 179.870 177.584 -0.011 0.000 1.181 100 A CA 1.762 53.795 52.037 -0.007 0.000 0.627 100 A CB -0.790 18.204 19.000 -0.010 0.000 0.818 100 A HN 0.542 nan 8.150 nan 0.000 0.445 101 L N -1.094 120.126 121.223 -0.005 0.000 2.056 101 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 101 L C 2.590 179.451 176.870 -0.015 0.000 1.078 101 L CA 1.544 56.378 54.840 -0.009 0.000 0.749 101 L CB -0.566 41.490 42.059 -0.004 0.000 0.901 101 L HN 0.458 nan 8.230 nan 0.000 0.433 102 E N -0.101 120.094 120.200 -0.009 0.000 2.110 102 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 102 E C 2.063 178.622 176.600 -0.068 0.000 0.988 102 E CA 0.900 57.278 56.400 -0.036 0.000 0.804 102 E CB -0.054 29.630 29.700 -0.026 0.000 0.745 102 E HN 0.209 nan 8.360 nan 0.000 0.458 103 L N 0.661 121.849 121.223 -0.059 0.000 2.156 103 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 103 L C 2.048 178.870 176.870 -0.080 0.000 1.095 103 L CA 1.019 55.810 54.840 -0.082 0.000 0.770 103 L CB -0.315 41.708 42.059 -0.059 0.000 0.914 103 L HN 0.146 nan 8.230 nan 0.000 0.439 104 L N -1.058 120.132 121.223 -0.056 0.000 1.994 104 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 104 L C 2.282 179.132 176.870 -0.035 0.000 1.071 104 L CA 1.918 56.729 54.840 -0.048 0.000 0.745 104 L CB -0.488 41.553 42.059 -0.031 0.000 0.892 104 L HN 0.213 nan 8.230 nan 0.000 0.431 105 M N -0.657 118.928 119.600 -0.026 0.000 2.229 105 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 105 M C 2.387 178.696 176.300 0.015 0.000 1.063 105 M CA 1.618 56.916 55.300 -0.004 0.000 1.114 105 M CB -1.881 30.707 32.600 -0.019 0.000 1.387 105 M HN 0.440 nan 8.290 nan 0.000 0.420 106 A N -0.025 122.774 122.820 -0.036 0.000 1.968 106 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 106 A C 2.442 180.033 177.584 0.011 0.000 1.169 106 A CA 1.597 53.617 52.037 -0.028 0.000 0.638 106 A CB -0.724 18.194 19.000 -0.136 0.000 0.812 106 A HN 0.433 nan 8.150 nan 0.000 0.446 107 A N 0.469 123.257 122.820 -0.053 0.000 1.873 107 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 107 A C 2.076 179.647 177.584 -0.023 0.000 1.186 107 A CA 1.670 53.657 52.037 -0.082 0.000 0.616 107 A CB -0.775 18.128 19.000 -0.162 0.000 0.823 107 A HN 0.667 nan 8.150 nan 0.000 0.442 108 N N -1.290 117.411 118.700 0.002 0.000 2.120 108 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 108 N C 1.734 177.282 175.510 0.064 0.000 1.024 108 N CA 1.785 54.850 53.050 0.024 0.000 0.852 108 N CB -0.257 38.248 38.487 0.031 0.000 1.003 108 N HN 0.459 nan 8.380 nan 0.000 0.424 109 F N 1.575 121.508 119.950 -0.028 0.000 2.186 109 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 109 F C 1.950 177.759 175.800 0.014 0.000 1.090 109 F CA 0.911 58.909 58.000 -0.004 0.000 1.307 109 F CB -0.141 38.856 39.000 -0.005 0.000 1.019 109 F HN -0.013 nan 8.300 nan 0.000 0.489 110 L N 0.010 121.267 121.223 0.056 0.000 2.554 110 L HA -0.028 4.312 4.340 -0.000 0.000 0.226 110 L C 0.165 177.017 176.870 -0.030 0.000 1.137 110 L CA 0.816 55.654 54.840 -0.004 0.000 0.863 110 L CB -0.716 41.407 42.059 0.106 0.000 0.985 110 L HN 0.154 nan 8.230 nan 0.000 0.451 111 D N 0.401 120.775 120.400 -0.042 0.000 2.848 111 D HA -0.184 4.456 4.640 -0.000 0.000 0.245 111 D C -0.457 175.848 176.300 0.009 0.000 1.122 111 D CA 0.718 54.698 54.000 -0.032 0.000 0.769 111 D CB -0.960 39.806 40.800 -0.058 0.000 1.025 111 D HN 0.460 nan 8.370 nan 0.000 0.423 112 C N 0.000 119.307 119.300 0.011 0.000 2.653 112 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 112 C CA 0.000 59.045 59.018 0.046 0.000 1.963 112 C CB 0.000 27.850 27.740 0.184 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568