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 3dcg_1_D DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAML SXXXXXXXXX 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 0.000 176.259 176.300 -0.068 0.000 1.140 17 M CA 0.000 55.305 55.300 0.008 0.000 0.988 17 M CB 0.000 32.634 32.600 0.057 0.000 1.302 18 Y N 1.543 121.855 120.300 0.019 0.000 2.457 18 Y HA 0.636 5.198 4.550 0.021 0.000 0.333 18 Y C -0.087 175.838 175.900 0.042 0.000 1.119 18 Y CA -0.591 57.527 58.100 0.029 0.000 1.143 18 Y CB 1.715 40.192 38.460 0.027 0.000 1.230 18 Y HN 0.064 nan 8.280 nan 0.000 0.469 19 V N -0.091 119.952 119.914 0.215 0.000 2.914 19 V HA 0.609 4.743 4.120 0.023 0.000 0.314 19 V C -1.032 175.185 176.094 0.205 0.000 1.084 19 V CA -1.442 60.959 62.300 0.169 0.000 0.963 19 V CB 1.879 33.774 31.823 0.121 0.000 1.025 19 V HN 0.729 nan 8.190 nan 0.000 0.432 20 K N 3.384 123.882 120.400 0.163 0.000 2.265 20 K HA 0.682 5.016 4.320 0.023 0.000 0.267 20 K C -1.431 175.281 176.600 0.187 0.000 0.994 20 K CA -0.666 55.722 56.287 0.169 0.000 0.860 20 K CB 1.268 33.831 32.500 0.105 0.000 1.099 20 K HN 0.842 nan 8.250 nan 0.000 0.448 21 L N 6.017 127.415 121.223 0.293 0.000 2.307 21 L HA 0.536 4.890 4.340 0.023 0.000 0.284 21 L C -0.253 176.852 176.870 0.392 0.000 1.023 21 L CA -0.968 54.091 54.840 0.365 0.000 0.810 21 L CB 1.519 43.920 42.059 0.571 0.000 1.231 21 L HN 0.511 nan 8.230 nan 0.000 0.423 22 I N 1.949 122.691 120.570 0.286 0.000 2.378 22 I HA 0.265 4.449 4.170 0.023 0.000 0.291 22 I C 0.588 176.913 176.117 0.347 0.000 0.992 22 I CA -0.315 61.140 61.300 0.258 0.000 1.154 22 I CB 2.036 40.100 38.000 0.108 0.000 1.315 22 I HN 0.730 nan 8.210 nan 0.000 0.448 23 S N 3.218 119.160 115.700 0.403 0.000 2.634 23 S HA 0.116 4.600 4.470 0.023 0.000 0.261 23 S C 1.318 176.061 174.600 0.237 0.000 1.271 23 S CA -0.068 58.349 58.200 0.361 0.000 0.985 23 S CB 1.356 64.811 63.200 0.426 0.000 0.968 23 S HN 0.750 nan 8.310 nan 0.000 0.568 24 S N 0.211 116.022 115.700 0.185 0.000 2.419 24 S HA -0.145 4.339 4.470 0.023 0.000 0.233 24 S C 1.026 175.697 174.600 0.119 0.000 1.016 24 S CA 0.990 59.265 58.200 0.125 0.000 0.974 24 S CB -0.789 62.462 63.200 0.085 0.000 0.786 24 S HN 0.903 nan 8.310 nan 0.000 0.492 25 D N 0.206 120.701 120.400 0.158 0.000 2.342 25 D HA 0.257 4.911 4.640 0.023 0.000 0.221 25 D C 1.266 177.657 176.300 0.152 0.000 1.101 25 D CA 0.480 54.574 54.000 0.157 0.000 0.837 25 D CB -0.406 40.508 40.800 0.191 0.000 0.938 25 D HN 0.603 nan 8.370 nan 0.000 0.508 26 G N 0.457 109.339 108.800 0.136 0.000 2.141 26 G HA2 -0.263 3.711 3.960 0.023 0.000 0.242 26 G HA3 -0.263 3.711 3.960 0.023 0.000 0.242 26 G C -0.217 174.677 174.900 -0.010 0.000 0.982 26 G CA -0.211 44.920 45.100 0.053 0.000 0.662 26 G HN 0.555 nan 8.290 nan 0.000 0.527 27 H N 1.026 120.101 119.070 0.007 0.000 2.722 27 H HA 0.496 5.066 4.556 0.023 0.000 0.328 27 H C 0.422 175.599 175.328 -0.251 0.000 1.067 27 H CA 0.427 56.372 56.048 -0.170 0.000 1.447 27 H CB 0.681 30.308 29.762 -0.225 0.000 1.469 27 H HN 0.425 nan 8.280 nan 0.000 0.544 28 E N 3.244 123.282 120.200 -0.270 0.000 2.146 28 E HA 0.203 4.567 4.350 0.023 0.000 0.282 28 E C -0.866 175.519 176.600 -0.359 0.000 0.989 28 E CA -0.393 55.901 56.400 -0.176 0.000 0.799 28 E CB 0.814 30.455 29.700 -0.099 0.000 1.088 28 E HN 0.392 nan 8.360 nan 0.000 0.397 29 F N 3.541 123.585 119.950 0.156 0.000 2.402 29 F HA 0.392 4.932 4.527 0.022 0.000 0.355 29 F C 0.073 175.976 175.800 0.171 0.000 1.123 29 F CA -0.706 57.390 58.000 0.160 0.000 1.021 29 F CB 0.802 39.904 39.000 0.171 0.000 1.160 29 F HN 0.265 nan 8.300 nan 0.000 0.451 30 I N 5.494 126.236 120.570 0.287 0.000 2.330 30 I HA 0.389 4.573 4.170 0.023 0.000 0.286 30 I C -0.534 175.805 176.117 0.371 0.000 1.025 30 I CA -0.858 60.602 61.300 0.266 0.000 1.197 30 I CB 0.745 38.819 38.000 0.123 0.000 1.358 30 I HN 0.324 nan 8.210 nan 0.000 0.467 31 V N 2.376 122.518 119.914 0.380 0.000 2.864 31 V HA 0.529 4.663 4.120 0.023 0.000 0.314 31 V C -0.044 176.093 176.094 0.072 0.000 1.073 31 V CA -1.309 61.161 62.300 0.283 0.000 0.956 31 V CB 1.591 33.593 31.823 0.298 0.000 1.023 31 V HN 0.540 nan 8.190 nan 0.000 0.435 32 K N 1.748 121.938 120.400 -0.350 0.000 2.489 32 K HA 0.094 4.429 4.320 0.023 0.000 0.278 32 K C 1.373 177.858 176.600 -0.192 0.000 1.000 32 K CA 0.342 56.265 56.287 -0.607 0.000 1.012 32 K CB 0.574 32.651 32.500 -0.705 0.000 0.903 32 K HN 0.781 nan 8.250 nan 0.000 0.485 33 R N 3.070 123.481 120.500 -0.148 0.000 2.096 33 R HA -0.255 4.099 4.340 0.023 0.000 0.240 33 R C 1.137 177.409 176.300 -0.046 0.000 1.139 33 R CA 2.066 58.134 56.100 -0.054 0.000 0.952 33 R CB 0.033 30.310 30.300 -0.038 0.000 0.854 33 R HN 0.691 nan 8.270 nan 0.000 0.436 34 E N -1.024 119.165 120.200 -0.017 0.000 2.118 34 E HA -0.223 4.141 4.350 0.023 0.000 0.195 34 E C 1.949 178.525 176.600 -0.039 0.000 0.992 34 E CA 1.675 58.067 56.400 -0.014 0.000 0.804 34 E CB -0.094 29.613 29.700 0.011 0.000 0.741 34 E HN 0.550 nan 8.360 nan 0.000 0.458 35 H N -0.206 118.771 119.070 -0.156 0.000 2.363 35 H HA 0.033 4.601 4.556 0.021 0.000 0.301 35 H C 1.917 177.002 175.328 -0.406 0.000 1.074 35 H CA 1.269 57.224 56.048 -0.155 0.000 1.354 35 H CB -0.380 29.372 29.762 -0.018 0.000 1.397 35 H HN 0.184 nan 8.280 nan 0.000 0.516 36 A N 0.833 123.490 122.820 -0.271 0.000 2.019 36 A HA -0.103 4.231 4.320 0.023 0.000 0.219 36 A C 2.171 179.407 177.584 -0.580 0.000 1.164 36 A CA 1.021 52.683 52.037 -0.624 0.000 0.644 36 A CB -0.854 18.054 19.000 -0.154 0.000 0.805 36 A HN 0.371 nan 8.150 nan 0.000 0.449 37 L N -0.441 120.590 121.223 -0.319 0.000 2.450 37 L HA -0.130 4.224 4.340 0.023 0.000 0.224 37 L C 2.388 179.112 176.870 -0.243 0.000 1.149 37 L CA 1.187 55.894 54.840 -0.222 0.000 0.816 37 L CB -0.827 41.149 42.059 -0.140 0.000 0.932 37 L HN 0.336 nan 8.230 nan 0.000 0.449 38 T N -1.004 113.333 114.554 -0.361 0.000 2.803 38 T HA -0.160 4.204 4.350 0.023 0.000 0.269 38 T C 1.172 175.793 174.700 -0.133 0.000 1.052 38 T CA 1.082 63.040 62.100 -0.237 0.000 1.136 38 T CB -0.118 68.623 68.868 -0.212 0.000 0.864 38 T HN 0.335 nan 8.240 nan 0.000 0.467 39 S N 0.523 116.072 115.700 -0.251 0.000 2.499 39 S HA 0.436 4.920 4.470 0.023 0.000 0.275 39 S C 1.554 176.115 174.600 -0.065 0.000 1.257 39 S CA -0.340 57.828 58.200 -0.053 0.000 1.050 39 S CB 1.225 64.440 63.200 0.024 0.000 0.937 39 S HN 0.332 nan 8.310 nan 0.000 0.490 40 G N 3.672 112.448 108.800 -0.040 0.000 2.408 40 G HA2 -0.119 3.855 3.960 0.023 0.000 0.217 40 G HA3 -0.119 3.855 3.960 0.023 0.000 0.217 40 G C 1.241 176.106 174.900 -0.058 0.000 1.150 40 G CA 1.141 46.211 45.100 -0.049 0.000 0.776 40 G HN 0.727 nan 8.290 nan 0.000 0.542 41 T N 1.512 116.020 114.554 -0.076 0.000 2.674 41 T HA -0.063 4.301 4.350 0.023 0.000 0.265 41 T C 2.389 177.079 174.700 -0.017 0.000 1.039 41 T CA 1.057 63.097 62.100 -0.100 0.000 1.150 41 T CB -0.187 68.541 68.868 -0.234 0.000 0.864 41 T HN 0.234 nan 8.240 nan 0.000 0.427 42 I N 1.102 121.697 120.570 0.041 0.000 2.208 42 I HA -0.202 3.982 4.170 0.023 0.000 0.245 42 I C 2.614 178.736 176.117 0.008 0.000 1.097 42 I CA 1.362 62.708 61.300 0.076 0.000 1.363 42 I CB -0.354 37.712 38.000 0.109 0.000 1.051 42 I HN 0.219 nan 8.210 nan 0.000 0.413 43 K N 1.505 121.886 120.400 -0.031 0.000 2.103 43 K HA -0.207 4.127 4.320 0.023 0.000 0.207 43 K C 2.119 178.703 176.600 -0.027 0.000 1.048 43 K CA 1.618 57.881 56.287 -0.041 0.000 0.930 43 K CB -0.111 32.354 32.500 -0.057 0.000 0.716 43 K HN 0.309 nan 8.250 nan 0.000 0.444 44 A N 0.975 123.780 122.820 -0.025 0.000 1.929 44 A HA -0.088 4.246 4.320 0.023 0.000 0.216 44 A C 2.123 179.701 177.584 -0.010 0.000 1.176 44 A CA 1.249 53.273 52.037 -0.021 0.000 0.628 44 A CB -0.358 18.624 19.000 -0.029 0.000 0.816 44 A HN 0.282 nan 8.150 nan 0.000 0.444 45 M N -0.220 119.380 119.600 -0.001 0.000 2.082 45 M HA -0.120 4.374 4.480 0.023 0.000 0.258 45 M C 1.835 178.137 176.300 0.003 0.000 1.069 45 M CA 1.488 56.792 55.300 0.007 0.000 1.102 45 M CB -1.195 31.418 32.600 0.022 0.000 1.336 45 M HN 0.375 nan 8.290 nan 0.000 0.404 46 L N -0.854 120.370 121.223 0.002 0.000 2.599 46 L HA 0.067 4.421 4.340 0.023 0.000 0.230 46 L C 1.494 178.361 176.870 -0.005 0.000 1.141 46 L CA -0.399 54.441 54.840 0.000 0.000 0.877 46 L CB -0.820 41.240 42.059 0.001 0.000 1.009 46 L HN 0.219 nan 8.230 nan 0.000 0.447 59 E N 0.280 120.496 120.200 0.027 0.000 2.214 59 E HA 0.669 5.034 4.350 0.023 0.000 0.274 59 E C -1.309 175.279 176.600 -0.020 0.000 0.977 59 E CA -0.700 55.711 56.400 0.018 0.000 0.827 59 E CB 1.259 30.963 29.700 0.006 0.000 1.130 59 E HN 0.307 nan 8.360 nan 0.000 0.394 60 V N 3.878 123.760 119.914 -0.054 0.000 2.733 60 V HA 0.316 4.450 4.120 0.023 0.000 0.306 60 V C -0.598 175.264 176.094 -0.387 0.000 1.084 60 V CA -1.110 61.060 62.300 -0.218 0.000 0.905 60 V CB 1.917 33.608 31.823 -0.221 0.000 1.010 60 V HN 0.647 nan 8.190 nan 0.000 0.424 61 N N 2.796 121.219 118.700 -0.462 0.000 2.417 61 N HA 0.545 5.299 4.740 0.023 0.000 0.274 61 N C -1.663 173.581 175.510 -0.443 0.000 0.987 61 N CA -0.324 52.532 53.050 -0.325 0.000 0.912 61 N CB 1.436 39.847 38.487 -0.127 0.000 1.177 61 N HN 0.507 nan 8.380 nan 0.000 0.490 62 F N 2.830 122.854 119.950 0.123 0.000 2.366 62 F HA 0.425 4.966 4.527 0.023 0.000 0.357 62 F C 1.710 177.534 175.800 0.041 0.000 1.107 62 F CA -0.680 57.380 58.000 0.099 0.000 1.208 62 F CB 0.791 39.869 39.000 0.130 0.000 1.464 62 F HN 0.317 nan 8.300 nan 0.000 0.501 63 R N 0.485 121.066 120.500 0.135 0.000 2.303 63 R HA -0.150 4.204 4.340 0.023 0.000 0.225 63 R C 0.796 177.118 176.300 0.035 0.000 1.114 63 R CA 1.336 57.477 56.100 0.069 0.000 1.007 63 R CB 0.106 30.424 30.300 0.030 0.000 0.861 63 R HN 0.548 nan 8.270 nan 0.000 0.471 64 E N -0.305 119.899 120.200 0.007 0.000 2.251 64 E HA 0.091 4.455 4.350 0.023 0.000 0.194 64 E C 0.177 176.746 176.600 -0.052 0.000 0.964 64 E CA 0.448 56.801 56.400 -0.078 0.000 0.868 64 E CB 0.415 29.965 29.700 -0.250 0.000 0.828 64 E HN 0.188 nan 8.360 nan 0.000 0.481 65 I N 3.759 124.329 120.570 -0.000 0.000 2.312 65 I HA 0.275 4.460 4.170 0.023 0.000 0.290 65 I C -2.290 173.827 176.117 0.001 0.000 1.008 65 I CA -2.676 58.597 61.300 -0.044 0.000 1.226 65 I CB 1.201 39.137 38.000 -0.106 0.000 1.371 65 I HN -0.134 nan 8.210 nan 0.000 0.468 66 P HA 0.192 nan 4.420 nan 0.000 0.276 66 P C 0.460 177.730 177.300 -0.050 0.000 1.252 66 P CA -0.339 62.755 63.100 -0.011 0.000 0.802 66 P CB 1.123 32.818 31.700 -0.009 0.000 1.035 67 S N 0.861 116.617 115.700 0.093 0.000 2.378 67 S HA -0.252 4.232 4.470 0.023 0.000 0.229 67 S C 1.790 176.379 174.600 -0.018 0.000 1.052 67 S CA 1.964 60.233 58.200 0.115 0.000 1.084 67 S CB -1.440 61.702 63.200 -0.097 0.000 0.950 67 S HN 0.716 nan 8.310 nan 0.000 0.440 68 H N 0.294 119.335 119.070 -0.048 0.000 2.491 68 H HA 0.102 4.672 4.556 0.023 0.000 0.290 68 H C 1.918 177.187 175.328 -0.098 0.000 1.050 68 H CA 1.389 57.397 56.048 -0.068 0.000 1.309 68 H CB -0.630 29.101 29.762 -0.052 0.000 1.392 68 H HN 0.349 nan 8.280 nan 0.000 0.554 69 V N 1.421 120.990 119.914 -0.575 0.000 2.374 69 V HA -0.126 4.008 4.120 0.023 0.000 0.241 69 V C 3.036 178.922 176.094 -0.346 0.000 1.034 69 V CA 0.830 62.877 62.300 -0.422 0.000 1.037 69 V CB -0.602 30.950 31.823 -0.453 0.000 0.682 69 V HN 0.248 nan 8.190 nan 0.000 0.463 70 L N 0.992 121.986 121.223 -0.382 0.000 2.079 70 L HA -0.190 4.164 4.340 0.023 0.000 0.210 70 L C 2.776 179.180 176.870 -0.777 0.000 1.081 70 L CA 2.081 56.614 54.840 -0.511 0.000 0.752 70 L CB -0.333 41.466 42.059 -0.434 0.000 0.896 70 L HN 0.642 nan 8.230 nan 0.000 0.433 71 S N -0.924 114.302 115.700 -0.790 0.000 2.356 71 S HA -0.218 4.266 4.470 0.023 0.000 0.223 71 S C 2.012 176.442 174.600 -0.284 0.000 1.032 71 S CA 0.745 58.609 58.200 -0.561 0.000 1.005 71 S CB -0.321 62.776 63.200 -0.171 0.000 0.867 71 S HN 0.283 nan 8.310 nan 0.000 0.449 72 K N 1.096 121.369 120.400 -0.211 0.000 2.097 72 K HA 0.051 4.385 4.320 0.023 0.000 0.206 72 K C 2.237 178.803 176.600 -0.058 0.000 1.049 72 K CA 1.145 57.379 56.287 -0.088 0.000 0.933 72 K CB -0.974 31.485 32.500 -0.069 0.000 0.717 72 K HN 0.409 nan 8.250 nan 0.000 0.442 73 V N 0.837 120.597 119.914 -0.256 0.000 2.295 73 V HA -0.323 3.811 4.120 0.023 0.000 0.246 73 V C 2.559 178.202 176.094 -0.751 0.000 1.049 73 V CA 1.758 63.797 62.300 -0.436 0.000 1.024 73 V CB -0.682 30.848 31.823 -0.487 0.000 0.648 73 V HN 0.291 nan 8.190 nan 0.000 0.447 74 C N -0.216 118.711 119.300 -0.622 0.000 2.425 74 C HA -0.177 4.297 4.460 0.023 0.000 0.277 74 C C 2.840 177.774 174.990 -0.093 0.000 1.280 74 C CA 1.193 59.956 59.018 -0.426 0.000 1.744 74 C CB -1.097 26.569 27.740 -0.123 0.000 1.989 74 C HN 0.545 nan 8.230 nan 0.000 0.491 75 M N -0.766 118.838 119.600 0.006 0.000 2.175 75 M HA -0.142 4.352 4.480 0.023 0.000 0.264 75 M C 2.179 178.678 176.300 0.333 0.000 1.063 75 M CA 1.765 57.182 55.300 0.196 0.000 1.119 75 M CB -0.650 32.064 32.600 0.189 0.000 1.377 75 M HN 0.475 nan 8.290 nan 0.000 0.415 76 Y N 1.027 121.383 120.300 0.095 0.000 2.145 76 Y HA -0.264 4.301 4.550 0.025 0.000 0.286 76 Y C 1.872 177.846 175.900 0.123 0.000 1.145 76 Y CA 1.590 59.614 58.100 -0.127 0.000 1.148 76 Y CB -0.356 37.866 38.460 -0.396 0.000 0.981 76 Y HN 0.022 nan 8.280 nan 0.000 0.507 77 F N 0.155 120.118 119.950 0.021 0.000 2.065 77 F HA -0.277 4.263 4.527 0.022 0.000 0.298 77 F C 2.592 178.362 175.800 -0.051 0.000 1.112 77 F CA 1.934 59.906 58.000 -0.046 0.000 1.212 77 F CB -1.661 37.403 39.000 0.105 0.000 0.975 77 F HN -0.003 nan 8.300 nan 0.000 0.476 78 T N -0.817 113.930 114.554 0.321 0.000 2.777 78 T HA -0.241 4.124 4.350 0.023 0.000 0.266 78 T C 1.734 176.523 174.700 0.150 0.000 1.040 78 T CA 1.444 63.728 62.100 0.306 0.000 1.141 78 T CB -0.797 68.252 68.868 0.302 0.000 0.868 78 T HN 0.333 nan 8.240 nan 0.000 0.444 79 Y N 2.180 122.514 120.300 0.056 0.000 2.097 79 Y HA -0.131 4.430 4.550 0.019 0.000 0.282 79 Y C 2.494 178.376 175.900 -0.030 0.000 1.152 79 Y CA 1.586 59.751 58.100 0.109 0.000 1.136 79 Y CB -0.208 38.351 38.460 0.166 0.000 0.975 79 Y HN -0.029 nan 8.280 nan 0.000 0.498 80 K N -0.321 119.864 120.400 -0.357 0.000 2.026 80 K HA -0.157 4.178 4.320 0.023 0.000 0.208 80 K C 1.969 178.374 176.600 -0.325 0.000 1.048 80 K CA 1.795 57.799 56.287 -0.472 0.000 0.929 80 K CB -0.420 31.691 32.500 -0.648 0.000 0.713 80 K HN 0.318 nan 8.250 nan 0.000 0.439 81 V N 1.536 121.274 119.914 -0.293 0.000 2.407 81 V HA -0.204 3.930 4.120 0.023 0.000 0.248 81 V C 2.578 178.493 176.094 -0.300 0.000 1.055 81 V CA 1.443 63.551 62.300 -0.319 0.000 1.049 81 V CB -0.472 31.044 31.823 -0.511 0.000 0.662 81 V HN 0.326 nan 8.190 nan 0.000 0.455 82 R N -0.786 119.513 120.500 -0.334 0.000 2.062 82 R HA -0.112 4.242 4.340 0.023 0.000 0.231 82 R C 1.976 177.916 176.300 -0.600 0.000 1.136 82 R CA 1.763 57.553 56.100 -0.517 0.000 0.948 82 R CB -0.312 29.530 30.300 -0.763 0.000 0.845 82 R HN 0.575 nan 8.270 nan 0.000 0.430 83 Y N -0.659 119.470 120.300 -0.286 0.000 2.458 83 Y HA 0.181 4.740 4.550 0.016 0.000 0.256 83 Y C 0.630 176.393 175.900 -0.228 0.000 1.159 83 Y CA -0.120 57.815 58.100 -0.276 0.000 1.261 83 Y CB 0.364 38.574 38.460 -0.416 0.000 1.119 83 Y HN -0.175 nan 8.280 nan 0.000 0.524 84 T N 1.672 116.149 114.554 -0.129 0.000 2.834 84 T HA 0.055 4.419 4.350 0.023 0.000 0.298 84 T C 0.351 175.006 174.700 -0.076 0.000 0.966 84 T CA 0.196 62.235 62.100 -0.102 0.000 1.141 84 T CB -0.361 68.431 68.868 -0.127 0.000 0.905 84 T HN 0.639 nan 8.240 nan 0.000 0.535 85 N N 1.552 120.223 118.700 -0.047 0.000 2.747 85 N HA -0.161 4.594 4.740 0.023 0.000 0.249 85 N C -0.271 175.225 175.510 -0.023 0.000 1.107 85 N CA 0.492 53.521 53.050 -0.035 0.000 0.707 85 N CB -0.975 37.486 38.487 -0.044 0.000 1.054 85 N HN 0.434 nan 8.380 nan 0.000 0.555 86 S N -0.967 114.731 115.700 -0.002 0.000 2.580 86 S HA 0.382 4.867 4.470 0.023 0.000 0.274 86 S C 1.351 175.964 174.600 0.022 0.000 1.329 86 S CA -0.306 57.910 58.200 0.027 0.000 1.036 86 S CB 1.003 64.267 63.200 0.106 0.000 0.919 86 S HN 0.296 nan 8.310 nan 0.000 0.515 87 S N 2.216 117.930 115.700 0.023 0.000 2.357 87 S HA -0.001 4.483 4.470 0.023 0.000 0.221 87 S C 1.197 175.810 174.600 0.021 0.000 1.031 87 S CA 1.136 59.346 58.200 0.016 0.000 0.982 87 S CB -0.412 62.796 63.200 0.013 0.000 0.853 87 S HN 0.957 nan 8.310 nan 0.000 0.458 88 T N 0.776 115.350 114.554 0.033 0.000 2.867 88 T HA 0.460 4.825 4.350 0.023 0.000 0.286 88 T C -0.351 174.364 174.700 0.025 0.000 1.022 88 T CA -0.897 61.221 62.100 0.029 0.000 0.933 88 T CB 0.235 69.124 68.868 0.035 0.000 1.280 88 T HN 0.014 nan 8.240 nan 0.000 0.566 89 E N 0.152 120.361 120.200 0.014 0.000 2.384 89 E HA 0.356 4.720 4.350 0.023 0.000 0.266 89 E C -0.490 176.094 176.600 -0.028 0.000 1.012 89 E CA -0.014 56.385 56.400 -0.001 0.000 0.901 89 E CB 0.098 29.797 29.700 -0.002 0.000 0.967 89 E HN 0.438 nan 8.360 nan 0.000 0.435 90 I N 4.946 125.481 120.570 -0.058 0.000 2.474 90 I HA 0.175 4.359 4.170 0.023 0.000 0.287 90 I C -1.631 174.387 176.117 -0.165 0.000 1.048 90 I CA -1.968 59.221 61.300 -0.185 0.000 1.383 90 I CB 0.499 38.408 38.000 -0.152 0.000 1.412 90 I HN 0.414 nan 8.210 nan 0.000 0.531 91 P HA 0.093 nan 4.420 nan 0.000 0.272 91 P C -0.636 176.691 177.300 0.046 0.000 1.223 91 P CA -0.378 62.658 63.100 -0.107 0.000 0.784 91 P CB 0.555 32.172 31.700 -0.139 0.000 0.923 92 E N 0.754 120.975 120.200 0.035 0.000 2.413 92 E HA 0.033 4.397 4.350 0.023 0.000 0.263 92 E C -0.609 175.996 176.600 0.007 0.000 1.015 92 E CA 0.161 56.590 56.400 0.048 0.000 0.916 92 E CB 0.236 29.938 29.700 0.004 0.000 0.947 92 E HN 0.366 nan 8.360 nan 0.000 0.440 93 F N 4.881 124.701 119.950 -0.217 0.000 2.390 93 F HA 0.262 4.801 4.527 0.021 0.000 0.361 93 F C -1.976 173.694 175.800 -0.216 0.000 1.124 93 F CA -2.520 55.223 58.000 -0.428 0.000 1.149 93 F CB 0.677 39.303 39.000 -0.623 0.000 1.160 93 F HN 0.122 nan 8.300 nan 0.000 0.501 94 P HA 0.352 nan 4.420 nan 0.000 0.282 94 P C -0.947 176.071 177.300 -0.470 0.000 1.262 94 P CA 0.063 62.924 63.100 -0.397 0.000 0.773 94 P CB 0.865 32.373 31.700 -0.320 0.000 0.879 95 I N 1.876 122.304 120.570 -0.237 0.000 2.497 95 I HA 0.388 4.572 4.170 0.023 0.000 0.284 95 I C 0.103 176.161 176.117 -0.097 0.000 1.060 95 I CA -1.151 60.053 61.300 -0.160 0.000 1.071 95 I CB 1.952 39.919 38.000 -0.055 0.000 1.216 95 I HN 0.305 nan 8.210 nan 0.000 0.442 96 A N 8.854 131.620 122.820 -0.089 0.000 2.524 96 A HA 0.293 4.627 4.320 0.023 0.000 0.250 96 A C -1.337 176.225 177.584 -0.037 0.000 1.078 96 A CA -0.864 51.139 52.037 -0.058 0.000 0.761 96 A CB -0.273 18.697 19.000 -0.050 0.000 1.012 96 A HN 0.576 nan 8.150 nan 0.000 0.500 97 P HA -0.213 nan 4.420 nan 0.000 0.217 97 P C 0.829 178.120 177.300 -0.014 0.000 1.148 97 P CA 1.520 64.607 63.100 -0.021 0.000 0.834 97 P CB 0.220 31.908 31.700 -0.020 0.000 0.783 98 E N 0.000 120.190 120.200 -0.016 0.000 2.130 98 E HA -0.173 4.191 4.350 0.023 0.000 0.196 98 E C 1.989 178.598 176.600 0.014 0.000 0.998 98 E CA 1.351 57.745 56.400 -0.010 0.000 0.806 98 E CB -0.877 28.808 29.700 -0.026 0.000 0.738 98 E HN 0.492 nan 8.360 nan 0.000 0.459 99 I N -3.704 116.880 120.570 0.024 0.000 3.860 99 I HA 0.341 4.525 4.170 0.023 0.000 0.319 99 I C 1.926 178.051 176.117 0.013 0.000 1.279 99 I CA 0.282 61.618 61.300 0.060 0.000 1.220 99 I CB 0.246 38.304 38.000 0.096 0.000 1.027 99 I HN -0.035 nan 8.210 nan 0.000 0.428 100 A N 2.238 125.056 122.820 -0.003 0.000 1.892 100 A HA -0.167 4.167 4.320 0.023 0.000 0.218 100 A C 2.376 179.949 177.584 -0.018 0.000 1.188 100 A CA 1.914 53.943 52.037 -0.014 0.000 0.631 100 A CB -0.887 18.105 19.000 -0.013 0.000 0.822 100 A HN 0.576 nan 8.150 nan 0.000 0.447 101 L N -0.693 120.524 121.223 -0.011 0.000 2.017 101 L HA -0.197 4.157 4.340 0.023 0.000 0.208 101 L C 2.581 179.438 176.870 -0.022 0.000 1.073 101 L CA 2.142 56.973 54.840 -0.014 0.000 0.745 101 L CB -0.608 41.447 42.059 -0.006 0.000 0.894 101 L HN 0.553 nan 8.230 nan 0.000 0.432 102 E N -0.219 119.970 120.200 -0.018 0.000 2.085 102 E HA -0.274 4.090 4.350 0.023 0.000 0.194 102 E C 2.287 178.842 176.600 -0.076 0.000 0.994 102 E CA 1.029 57.403 56.400 -0.043 0.000 0.801 102 E CB -0.068 29.610 29.700 -0.038 0.000 0.743 102 E HN 0.447 nan 8.360 nan 0.000 0.453 103 L N 0.960 122.139 121.223 -0.074 0.000 2.046 103 L HA -0.201 4.153 4.340 0.023 0.000 0.208 103 L C 2.500 179.319 176.870 -0.086 0.000 1.077 103 L CA 0.978 55.763 54.840 -0.092 0.000 0.747 103 L CB -0.261 41.757 42.059 -0.068 0.000 0.896 103 L HN 0.297 nan 8.230 nan 0.000 0.432 104 L N -0.577 120.608 121.223 -0.063 0.000 1.990 104 L HA -0.336 4.018 4.340 0.023 0.000 0.213 104 L C 2.692 179.537 176.870 -0.042 0.000 1.072 104 L CA 1.825 56.632 54.840 -0.054 0.000 0.755 104 L CB -0.142 41.895 42.059 -0.036 0.000 0.889 104 L HN 0.327 nan 8.230 nan 0.000 0.432 105 M N -1.123 118.457 119.600 -0.034 0.000 2.117 105 M HA -0.197 4.297 4.480 0.023 0.000 0.262 105 M C 2.363 178.662 176.300 -0.001 0.000 1.065 105 M CA 1.784 57.075 55.300 -0.015 0.000 1.114 105 M CB -0.532 32.052 32.600 -0.026 0.000 1.361 105 M HN 0.397 nan 8.290 nan 0.000 0.408 106 A N 0.494 123.287 122.820 -0.044 0.000 1.902 106 A HA -0.023 4.311 4.320 0.023 0.000 0.217 106 A C 2.398 179.964 177.584 -0.030 0.000 1.181 106 A CA 1.879 53.884 52.037 -0.052 0.000 0.623 106 A CB -0.912 18.007 19.000 -0.135 0.000 0.818 106 A HN 0.487 nan 8.150 nan 0.000 0.443 107 A N 0.293 123.071 122.820 -0.069 0.000 1.902 107 A HA -0.215 4.119 4.320 0.023 0.000 0.217 107 A C 1.945 179.508 177.584 -0.034 0.000 1.181 107 A CA 2.103 54.088 52.037 -0.085 0.000 0.623 107 A CB -0.817 18.093 19.000 -0.149 0.000 0.818 107 A HN 0.683 nan 8.150 nan 0.000 0.443 108 N N -1.078 117.619 118.700 -0.005 0.000 2.043 108 N HA -0.203 4.551 4.740 0.023 0.000 0.193 108 N C 1.473 177.019 175.510 0.060 0.000 1.037 108 N CA 2.007 55.070 53.050 0.022 0.000 0.851 108 N CB -0.444 38.064 38.487 0.034 0.000 1.027 108 N HN 0.369 nan 8.380 nan 0.000 0.422 109 F N 0.727 120.652 119.950 -0.041 0.000 2.161 109 F HA 0.008 4.548 4.527 0.023 0.000 0.300 109 F C 1.664 177.457 175.800 -0.013 0.000 1.089 109 F CA 1.198 59.186 58.000 -0.021 0.000 1.282 109 F CB -0.158 38.825 39.000 -0.028 0.000 1.010 109 F HN 0.112 nan 8.300 nan 0.000 0.485 110 L N -0.280 120.899 121.223 -0.074 0.000 2.492 110 L HA -0.026 4.328 4.340 0.023 0.000 0.223 110 L C 0.273 177.095 176.870 -0.081 0.000 1.132 110 L CA 0.810 55.574 54.840 -0.127 0.000 0.850 110 L CB -0.582 41.455 42.059 -0.037 0.000 0.966 110 L HN 0.103 nan 8.230 nan 0.000 0.454 111 D N 0.295 120.655 120.400 -0.067 0.000 2.746 111 D HA -0.180 4.474 4.640 0.023 0.000 0.241 111 D C -0.372 175.932 176.300 0.006 0.000 1.140 111 D CA 0.696 54.672 54.000 -0.040 0.000 0.707 111 D CB -0.955 39.808 40.800 -0.062 0.000 1.034 111 D HN 0.452 nan 8.370 nan 0.000 0.423 112 C N 0.000 119.313 119.300 0.022 0.000 2.653 112 C HA 0.000 4.474 4.460 0.023 0.000 0.325 112 C CA 0.000 59.067 59.018 0.082 0.000 1.963 112 C CB 0.000 27.895 27.740 0.258 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568