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 1irw_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDAAIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.729 174.700 0.049 0.000 1.109 -5 T CA 0.000 62.124 62.100 0.040 0.000 1.349 -5 T CB 0.000 68.875 68.868 0.012 0.000 0.612 -4 E N 2.636 122.885 120.200 0.081 0.000 2.534 -4 E HA 0.158 4.525 4.350 0.028 0.000 0.179 -4 E C -1.065 175.624 176.600 0.148 0.000 0.916 -4 E CA -0.177 56.277 56.400 0.091 0.000 1.354 -4 E CB 0.966 30.722 29.700 0.094 0.000 1.321 -4 E HN 0.521 nan 8.360 nan 0.000 0.663 -3 F N 1.703 121.657 119.950 0.006 0.000 2.578 -3 F HA 0.567 5.107 4.527 0.023 0.000 0.311 -3 F C -1.576 174.220 175.800 -0.006 0.000 1.094 -3 F CA -0.487 57.516 58.000 0.004 0.000 0.923 -3 F CB 1.338 40.341 39.000 0.005 0.000 1.230 -3 F HN -0.378 nan 8.300 nan 0.000 0.450 -2 K N 4.055 123.727 120.400 -1.213 0.000 2.385 -2 K HA 0.794 5.131 4.320 0.028 0.000 0.248 -2 K C -0.680 175.242 176.600 -1.130 0.000 0.955 -2 K CA -1.126 54.591 56.287 -0.951 0.000 0.816 -2 K CB 2.243 34.500 32.500 -0.406 0.000 1.250 -2 K HN 0.807 nan 8.250 nan 0.000 0.434 2 S N -0.148 115.577 115.700 0.043 0.000 2.499 2 S HA 0.526 5.013 4.470 0.028 0.000 0.275 2 S C 1.467 176.117 174.600 0.082 0.000 1.257 2 S CA 0.758 58.987 58.200 0.049 0.000 1.050 2 S CB 1.021 64.243 63.200 0.038 0.000 0.937 2 S HN 1.662 nan 8.310 nan 0.000 0.490 3 A N 6.007 128.880 122.820 0.088 0.000 1.898 3 A HA 0.054 4.391 4.320 0.028 0.000 0.214 3 A C 2.116 179.799 177.584 0.164 0.000 1.183 3 A CA 0.921 53.048 52.037 0.150 0.000 0.622 3 A CB -0.464 18.605 19.000 0.114 0.000 0.824 3 A HN 0.909 nan 8.150 nan 0.000 0.444 4 K N -0.202 120.257 120.400 0.099 0.000 2.020 4 K HA -0.247 4.090 4.320 0.028 0.000 0.212 4 K C 2.190 178.810 176.600 0.032 0.000 1.050 4 K CA 1.980 58.306 56.287 0.065 0.000 0.929 4 K CB -0.168 32.358 32.500 0.043 0.000 0.714 4 K HN 0.374 nan 8.250 nan 0.000 0.443 5 K N 0.529 120.951 120.400 0.036 0.000 2.097 5 K HA -0.110 4.227 4.320 0.028 0.000 0.206 5 K C 2.021 178.627 176.600 0.009 0.000 1.049 5 K CA 1.633 57.932 56.287 0.021 0.000 0.933 5 K CB -0.568 31.951 32.500 0.031 0.000 0.717 5 K HN 0.237 nan 8.250 nan 0.000 0.442 6 G N 0.138 108.966 108.800 0.046 0.000 2.433 6 G HA2 -0.272 3.705 3.960 0.028 0.000 0.216 6 G HA3 -0.272 3.705 3.960 0.028 0.000 0.216 6 G C 1.656 176.416 174.900 -0.233 0.000 1.186 6 G CA 1.065 46.198 45.100 0.055 0.000 0.779 6 G HN 0.444 nan 8.290 nan 0.000 0.543 7 A N 0.696 123.263 122.820 -0.423 0.000 1.927 7 A HA -0.151 4.186 4.320 0.028 0.000 0.220 7 A C 2.647 179.992 177.584 -0.398 0.000 1.185 7 A CA 3.254 54.760 52.037 -0.884 0.000 0.639 7 A CB -1.236 17.575 19.000 -0.314 0.000 0.820 7 A HN 0.642 nan 8.150 nan 0.000 0.451 8 T N -2.817 111.633 114.554 -0.173 0.000 2.985 8 T HA 0.074 4.441 4.350 0.028 0.000 0.266 8 T C 1.726 176.394 174.700 -0.054 0.000 1.076 8 T CA 1.172 63.224 62.100 -0.081 0.000 1.135 8 T CB -0.306 68.541 68.868 -0.035 0.000 0.890 8 T HN 0.151 nan 8.240 nan 0.000 0.480 9 L N -0.111 121.082 121.223 -0.051 0.000 2.027 9 L HA 0.166 4.523 4.340 0.028 0.000 0.206 9 L C 2.280 179.139 176.870 -0.018 0.000 1.074 9 L CA 1.416 56.248 54.840 -0.013 0.000 0.745 9 L CB -0.703 41.365 42.059 0.014 0.000 0.898 9 L HN 0.250 nan 8.230 nan 0.000 0.433 10 F N 0.752 120.579 119.950 -0.206 0.000 2.043 10 F HA -0.338 4.205 4.527 0.026 0.000 0.297 10 F C 2.363 178.079 175.800 -0.140 0.000 1.121 10 F CA 2.003 59.883 58.000 -0.200 0.000 1.199 10 F CB -0.246 38.584 39.000 -0.282 0.000 0.968 10 F HN -0.074 nan 8.300 nan 0.000 0.478 11 K N -0.488 119.980 120.400 0.114 0.000 2.063 11 K HA -0.196 4.141 4.320 0.028 0.000 0.208 11 K C 2.070 178.634 176.600 -0.059 0.000 1.048 11 K CA 2.244 58.561 56.287 0.050 0.000 0.928 11 K CB -0.910 31.623 32.500 0.055 0.000 0.713 11 K HN 0.529 nan 8.250 nan 0.000 0.442 12 T N -1.491 113.032 114.554 -0.051 0.000 3.023 12 T HA 0.012 4.379 4.350 0.028 0.000 0.266 12 T C 1.886 176.552 174.700 -0.056 0.000 1.093 12 T CA 0.623 62.698 62.100 -0.042 0.000 1.129 12 T CB 0.107 68.966 68.868 -0.015 0.000 0.899 12 T HN 0.124 nan 8.240 nan 0.000 0.491 13 R N -1.286 119.151 120.500 -0.105 0.000 2.435 13 R HA 0.354 4.711 4.340 0.028 0.000 0.221 13 R C 1.448 177.570 176.300 -0.297 0.000 0.885 13 R CA 0.416 56.461 56.100 -0.091 0.000 1.018 13 R CB 0.488 30.816 30.300 0.048 0.000 1.259 13 R HN 0.407 nan 8.270 nan 0.000 0.597 14 C N -0.231 118.713 119.300 -0.593 0.000 3.097 14 C HA 0.201 4.678 4.460 0.028 0.000 0.335 14 C C 2.006 176.481 174.990 -0.858 0.000 1.283 14 C CA -0.526 57.992 59.018 -0.832 0.000 1.778 14 C CB -0.420 26.512 27.740 -1.347 0.000 2.365 14 C HN 0.336 nan 8.230 nan 0.000 0.627 15 L N 2.112 122.844 121.223 -0.819 0.000 2.042 15 L HA -0.211 4.146 4.340 0.028 0.000 0.210 15 L C 2.717 179.506 176.870 -0.136 0.000 1.076 15 L CA 2.177 56.821 54.840 -0.327 0.000 0.749 15 L CB -0.837 41.170 42.059 -0.087 0.000 0.893 15 L HN 0.474 nan 8.230 nan 0.000 0.432 16 Q N -1.312 118.399 119.800 -0.149 0.000 2.156 16 Q HA -0.282 4.075 4.340 0.028 0.000 0.211 16 Q C 1.555 177.498 176.000 -0.095 0.000 0.995 16 Q CA 2.543 58.291 55.803 -0.091 0.000 0.877 16 Q CB -0.190 28.503 28.738 -0.076 0.000 0.920 16 Q HN 0.682 nan 8.270 nan 0.000 0.416 17 C N -0.280 118.931 119.300 -0.148 0.000 3.491 17 C HA 0.411 4.887 4.460 0.028 0.000 0.298 17 C C -0.208 174.590 174.990 -0.319 0.000 1.424 17 C CA -0.710 58.176 59.018 -0.219 0.000 1.772 17 C CB -0.294 27.274 27.740 -0.287 0.000 2.447 17 C HN 0.445 nan 8.230 nan 0.000 0.670 18 H N 0.075 119.101 119.070 -0.073 0.000 3.012 18 H HA 0.416 4.989 4.556 0.028 0.000 0.367 18 H C -0.536 174.931 175.328 0.232 0.000 1.211 18 H CA 0.128 56.209 56.048 0.054 0.000 1.139 18 H CB 1.997 31.802 29.762 0.071 0.000 1.838 18 H HN 0.199 nan 8.280 nan 0.000 0.550 19 T N -1.602 113.172 114.554 0.366 0.000 2.950 19 T HA 0.430 4.797 4.350 0.028 0.000 0.288 19 T C 1.069 175.923 174.700 0.257 0.000 1.035 19 T CA -0.399 61.881 62.100 0.300 0.000 1.028 19 T CB 1.579 70.539 68.868 0.154 0.000 1.109 19 T HN 0.408 nan 8.240 nan 0.000 0.514 20 V N -2.409 117.580 119.914 0.126 0.000 3.484 20 V HA 0.315 4.451 4.120 0.028 0.000 0.252 20 V C 0.160 176.344 176.094 0.149 0.000 1.282 20 V CA -0.312 62.011 62.300 0.037 0.000 1.104 20 V CB -0.762 30.943 31.823 -0.196 0.000 0.868 20 V HN 0.798 nan 8.190 nan 0.000 0.457 21 E N 2.439 122.682 120.200 0.072 0.000 2.415 21 E HA 0.230 4.597 4.350 0.028 0.000 0.262 21 E C -0.005 176.465 176.600 -0.217 0.000 1.038 21 E CA -0.101 56.279 56.400 -0.033 0.000 0.921 21 E CB 0.183 29.847 29.700 -0.060 0.000 0.950 21 E HN 0.511 nan 8.360 nan 0.000 0.438 22 K N 1.678 121.660 120.400 -0.695 0.000 2.395 22 K HA 0.232 4.569 4.320 0.028 0.000 0.283 22 K C 0.726 177.149 176.600 -0.295 0.000 1.068 22 K CA 0.916 56.721 56.287 -0.804 0.000 1.039 22 K CB -0.574 31.416 32.500 -0.851 0.000 0.924 22 K HN 0.732 nan 8.250 nan 0.000 0.468 23 G N 2.536 111.234 108.800 -0.171 0.000 2.132 23 G HA2 -0.193 3.783 3.960 0.028 0.000 0.234 23 G HA3 -0.193 3.783 3.960 0.028 0.000 0.234 23 G C 0.338 175.184 174.900 -0.090 0.000 0.989 23 G CA -0.269 44.764 45.100 -0.110 0.000 0.676 23 G HN 0.980 nan 8.290 nan 0.000 0.522 24 G N -0.044 108.708 108.800 -0.080 0.000 2.448 24 G HA2 0.683 4.659 3.960 0.028 0.000 0.285 24 G HA3 0.683 4.659 3.960 0.028 0.000 0.285 24 G C -2.101 172.756 174.900 -0.072 0.000 1.176 24 G CA -0.951 44.126 45.100 -0.039 0.000 0.852 24 G HN 0.211 nan 8.290 nan 0.000 0.530 25 P HA 0.207 nan 4.420 nan 0.000 0.282 25 P C -0.355 176.923 177.300 -0.037 0.000 1.249 25 P CA -0.512 62.533 63.100 -0.091 0.000 0.806 25 P CB 0.698 32.381 31.700 -0.028 0.000 0.984 26 H N 1.540 120.644 119.070 0.058 0.000 2.707 26 H HA 0.216 4.789 4.556 0.028 0.000 0.359 26 H C 0.802 176.165 175.328 0.059 0.000 1.113 26 H CA 0.451 56.540 56.048 0.068 0.000 1.422 26 H CB 0.832 30.690 29.762 0.160 0.000 1.443 26 H HN 0.417 nan 8.280 nan 0.000 0.591 27 K N 0.947 121.443 120.400 0.160 0.000 4.224 27 K HA 0.210 4.547 4.320 0.028 0.000 0.287 27 K C 1.701 178.349 176.600 0.080 0.000 1.001 27 K CA -0.529 55.807 56.287 0.081 0.000 1.773 27 K CB 0.009 32.526 32.500 0.028 0.000 3.230 27 K HN 0.080 nan 8.250 nan 0.000 0.889 28 V N 1.568 121.479 119.914 -0.005 0.000 2.295 28 V HA -0.107 4.030 4.120 0.028 0.000 0.246 28 V C 1.221 177.330 176.094 0.025 0.000 1.049 28 V CA 1.931 64.228 62.300 -0.005 0.000 1.024 28 V CB -0.489 31.299 31.823 -0.059 0.000 0.648 28 V HN 0.650 nan 8.190 nan 0.000 0.447 29 G N -0.506 108.140 108.800 -0.257 0.000 2.509 29 G HA2 0.591 4.568 3.960 0.028 0.000 0.328 29 G HA3 0.591 4.568 3.960 0.028 0.000 0.328 29 G C -2.970 171.687 174.900 -0.404 0.000 1.194 29 G CA -1.243 43.531 45.100 -0.543 0.000 0.967 29 G HN 0.168 nan 8.290 nan 0.000 0.488 30 P HA 0.073 nan 4.420 nan 0.000 0.274 30 P C -0.161 177.258 177.300 0.198 0.000 1.246 30 P CA -0.774 62.068 63.100 -0.431 0.000 0.795 30 P CB 0.676 31.896 31.700 -0.800 0.000 1.006 31 N N 1.217 120.252 118.700 0.559 0.000 2.492 31 N HA 0.015 4.771 4.740 0.028 0.000 0.260 31 N C 0.286 175.908 175.510 0.187 0.000 1.215 31 N CA 0.138 53.358 53.050 0.284 0.000 0.923 31 N CB 0.275 38.845 38.487 0.139 0.000 1.092 31 N HN 0.288 nan 8.380 nan 0.000 0.448 32 L N 1.964 123.255 121.223 0.114 0.000 2.640 32 L HA 0.123 4.480 4.340 0.028 0.000 0.230 32 L C 0.495 177.330 176.870 -0.058 0.000 1.123 32 L CA -0.372 54.444 54.840 -0.041 0.000 0.900 32 L CB -0.604 41.356 42.059 -0.164 0.000 1.146 32 L HN 0.605 nan 8.230 nan 0.000 0.484 33 H N 1.062 120.112 119.070 -0.033 0.000 3.192 33 H HA 0.167 4.741 4.556 0.029 0.000 0.295 33 H C 1.306 176.621 175.328 -0.023 0.000 0.943 33 H CA 1.130 57.157 56.048 -0.036 0.000 1.416 33 H CB 0.382 30.133 29.762 -0.019 0.000 1.434 33 H HN 0.312 nan 8.280 nan 0.000 0.565 34 G N 4.179 112.753 108.800 -0.378 0.000 2.148 34 G HA2 -0.361 3.616 3.960 0.028 0.000 0.254 34 G HA3 -0.361 3.616 3.960 0.028 0.000 0.254 34 G C 1.257 176.093 174.900 -0.107 0.000 0.981 34 G CA 0.452 45.449 45.100 -0.171 0.000 0.670 34 G HN 0.671 nan 8.290 nan 0.000 0.528 35 I N 0.203 120.642 120.570 -0.218 0.000 2.145 35 I HA 0.013 4.199 4.170 0.028 0.000 0.244 35 I C 1.389 177.373 176.117 -0.222 0.000 1.075 35 I CA 0.784 61.897 61.300 -0.312 0.000 1.332 35 I CB -0.372 37.243 38.000 -0.640 0.000 1.033 35 I HN 0.197 nan 8.210 nan 0.000 0.410 36 F N 1.162 121.093 119.950 -0.032 0.000 2.578 36 F HA 0.391 4.933 4.527 0.024 0.000 0.381 36 F C 1.601 177.394 175.800 -0.012 0.000 1.069 36 F CA 0.759 58.754 58.000 -0.008 0.000 1.231 36 F CB 0.001 38.958 39.000 -0.072 0.000 1.086 36 F HN 0.299 nan 8.300 nan 0.000 0.564 37 G N 2.341 111.226 108.800 0.141 0.000 2.308 37 G HA2 -0.262 3.715 3.960 0.028 0.000 0.221 37 G HA3 -0.262 3.715 3.960 0.028 0.000 0.221 37 G C 0.595 175.470 174.900 -0.041 0.000 1.032 37 G CA -0.272 44.848 45.100 0.033 0.000 0.623 37 G HN 0.630 nan 8.290 nan 0.000 0.506 38 R N 0.794 121.306 120.500 0.020 0.000 2.560 38 R HA 0.567 4.924 4.340 0.028 0.000 0.270 38 R C 0.082 176.333 176.300 -0.083 0.000 1.074 38 R CA -0.395 55.733 56.100 0.048 0.000 1.140 38 R CB 0.226 30.606 30.300 0.133 0.000 1.073 38 R HN 0.524 nan 8.270 nan 0.000 0.527 39 H N -0.526 118.514 119.070 -0.051 0.000 2.496 39 H HA 0.159 4.731 4.556 0.027 0.000 0.342 39 H C -0.103 175.114 175.328 -0.185 0.000 1.170 39 H CA -0.331 55.583 56.048 -0.225 0.000 1.274 39 H CB 1.285 30.932 29.762 -0.192 0.000 1.538 39 H HN 0.610 nan 8.280 nan 0.000 0.542 40 S N 0.629 116.171 115.700 -0.263 0.000 2.549 40 S HA 0.267 4.754 4.470 0.028 0.000 0.286 40 S C 1.024 175.489 174.600 -0.226 0.000 1.314 40 S CA -0.284 57.889 58.200 -0.045 0.000 1.062 40 S CB 0.109 63.194 63.200 -0.193 0.000 0.865 40 S HN 1.195 nan 8.310 nan 0.000 0.498 41 G N 2.374 110.840 108.800 -0.557 0.000 2.370 41 G HA2 -0.204 3.772 3.960 0.028 0.000 0.293 41 G HA3 -0.204 3.772 3.960 0.028 0.000 0.293 41 G C 0.175 174.538 174.900 -0.896 0.000 0.992 41 G CA 0.255 44.274 45.100 -1.802 0.000 1.247 41 G HN 0.807 nan 8.290 nan 0.000 0.505 42 Q N -1.331 118.322 119.800 -0.245 0.000 2.073 42 Q HA 0.399 4.755 4.340 0.028 0.000 0.215 42 Q C 1.091 177.254 176.000 0.271 0.000 0.776 42 Q CA 0.307 56.167 55.803 0.097 0.000 1.008 42 Q CB 1.251 30.020 28.738 0.052 0.000 1.196 42 Q HN 1.006 nan 8.270 nan 0.000 0.458 43 A N 2.397 125.482 122.820 0.442 0.000 2.492 43 A HA 0.179 4.516 4.320 0.028 0.000 0.254 43 A C 0.286 178.069 177.584 0.330 0.000 1.091 43 A CA -0.157 52.089 52.037 0.347 0.000 0.768 43 A CB -0.064 19.103 19.000 0.278 0.000 1.028 43 A HN 0.263 nan 8.150 nan 0.000 0.498 44 E N 2.071 122.442 120.200 0.284 0.000 2.338 44 E HA 0.484 4.851 4.350 0.028 0.000 0.272 44 E C 0.787 177.567 176.600 0.299 0.000 1.029 44 E CA -0.227 56.318 56.400 0.241 0.000 0.872 44 E CB 0.605 30.405 29.700 0.166 0.000 1.015 44 E HN 1.463 nan 8.360 nan 0.000 0.417 45 G N 1.756 110.676 108.800 0.200 0.000 2.176 45 G HA2 -0.311 3.666 3.960 0.028 0.000 0.232 45 G HA3 -0.311 3.666 3.960 0.028 0.000 0.232 45 G C -0.634 174.360 174.900 0.156 0.000 0.986 45 G CA 0.214 45.426 45.100 0.186 0.000 0.643 45 G HN 0.610 nan 8.290 nan 0.000 0.522 46 Y N 1.196 121.410 120.300 -0.144 0.000 2.377 46 Y HA 0.672 5.239 4.550 0.028 0.000 0.339 46 Y C 0.397 176.079 175.900 -0.364 0.000 1.011 46 Y CA -0.532 57.289 58.100 -0.465 0.000 1.093 46 Y CB 2.177 40.003 38.460 -1.056 0.000 1.201 46 Y HN 0.123 nan 8.280 nan 0.000 0.455 47 S N 6.347 121.472 115.700 -0.957 0.000 3.036 47 S HA 0.297 4.784 4.470 0.028 0.000 0.301 47 S C -1.169 173.105 174.600 -0.543 0.000 1.205 47 S CA -0.317 57.510 58.200 -0.623 0.000 0.999 47 S CB -1.035 61.864 63.200 -0.502 0.000 1.337 47 S HN 0.538 nan 8.310 nan 0.000 0.515 48 Y N 2.506 122.851 120.300 0.075 0.000 2.304 48 Y HA 0.241 4.809 4.550 0.030 0.000 0.327 48 Y C 1.729 177.693 175.900 0.105 0.000 1.209 48 Y CA -0.538 57.703 58.100 0.235 0.000 1.299 48 Y CB 0.429 39.028 38.460 0.232 0.000 1.249 48 Y HN 0.537 nan 8.280 nan 0.000 0.519 49 T N -1.986 112.744 114.554 0.293 0.000 2.724 49 T HA -0.042 4.325 4.350 0.028 0.000 0.324 49 T C 0.656 175.447 174.700 0.151 0.000 1.071 49 T CA -0.328 61.876 62.100 0.172 0.000 1.061 49 T CB 0.561 69.522 68.868 0.155 0.000 0.990 49 T HN 0.596 nan 8.240 nan 0.000 0.543 50 D N 0.693 121.150 120.400 0.094 0.000 2.123 50 D HA 0.036 4.692 4.640 0.028 0.000 0.200 50 D C 2.437 178.768 176.300 0.052 0.000 0.976 50 D CA 1.532 55.570 54.000 0.063 0.000 0.831 50 D CB -0.956 39.869 40.800 0.041 0.000 0.974 50 D HN 0.735 nan 8.370 nan 0.000 0.469 51 A N 1.265 124.122 122.820 0.062 0.000 1.896 51 A HA -0.255 4.082 4.320 0.028 0.000 0.220 51 A C 2.314 179.921 177.584 0.038 0.000 1.206 51 A CA 2.996 55.065 52.037 0.053 0.000 0.647 51 A CB -1.011 18.039 19.000 0.083 0.000 0.828 51 A HN 0.273 nan 8.150 nan 0.000 0.455 52 A N -0.125 122.738 122.820 0.071 0.000 1.845 52 A HA -0.070 4.267 4.320 0.028 0.000 0.215 52 A C 2.118 179.664 177.584 -0.063 0.000 1.195 52 A CA 1.569 53.627 52.037 0.035 0.000 0.616 52 A CB -0.652 18.414 19.000 0.110 0.000 0.832 52 A HN 0.512 nan 8.150 nan 0.000 0.443 53 I N -0.803 119.733 120.570 -0.057 0.000 2.151 53 I HA -0.261 3.925 4.170 0.028 0.000 0.243 53 I C 2.394 178.462 176.117 -0.081 0.000 1.080 53 I CA 1.823 63.070 61.300 -0.089 0.000 1.339 53 I CB -0.743 37.242 38.000 -0.024 0.000 1.039 53 I HN 0.189 nan 8.210 nan 0.000 0.409 54 K N 1.222 121.590 120.400 -0.054 0.000 2.097 54 K HA -0.177 4.160 4.320 0.028 0.000 0.205 54 K C 1.960 178.510 176.600 -0.082 0.000 1.050 54 K CA 1.264 57.518 56.287 -0.055 0.000 0.938 54 K CB -0.365 32.115 32.500 -0.033 0.000 0.718 54 K HN 0.154 nan 8.250 nan 0.000 0.442 55 K N 0.964 121.306 120.400 -0.096 0.000 2.002 55 K HA -0.117 4.220 4.320 0.028 0.000 0.209 55 K C 0.088 176.592 176.600 -0.161 0.000 1.048 55 K CA 1.474 57.676 56.287 -0.142 0.000 0.930 55 K CB -0.094 32.307 32.500 -0.166 0.000 0.714 55 K HN 0.309 nan 8.250 nan 0.000 0.438 56 N N 0.024 118.622 118.700 -0.169 0.000 2.648 56 N HA -0.136 4.621 4.740 0.028 0.000 0.265 56 N C -1.406 173.998 175.510 -0.177 0.000 1.100 56 N CA 0.265 53.224 53.050 -0.151 0.000 0.715 56 N CB -0.631 37.784 38.487 -0.120 0.000 0.881 56 N HN 0.056 nan 8.380 nan 0.000 0.548 57 V N 1.703 121.382 119.914 -0.391 0.000 2.567 57 V HA 0.378 4.515 4.120 0.028 0.000 0.289 57 V C 0.861 176.494 176.094 -0.768 0.000 1.049 57 V CA -0.793 61.126 62.300 -0.635 0.000 0.969 57 V CB 1.900 33.020 31.823 -1.172 0.000 0.995 57 V HN 0.292 nan 8.190 nan 0.000 0.471 58 L N 4.936 125.799 121.223 -0.599 0.000 2.259 58 L HA 0.437 4.794 4.340 0.028 0.000 0.288 58 L C -0.847 175.773 176.870 -0.417 0.000 1.051 58 L CA -0.212 54.282 54.840 -0.578 0.000 0.824 58 L CB 0.520 42.334 42.059 -0.408 0.000 1.206 58 L HN 0.814 nan 8.230 nan 0.000 0.429 59 W N 5.372 126.563 121.300 -0.183 0.000 2.585 59 W HA 0.233 4.911 4.660 0.030 0.000 0.337 59 W C 0.462 177.002 176.519 0.036 0.000 1.226 59 W CA -0.628 56.635 57.345 -0.137 0.000 1.463 59 W CB 0.326 29.619 29.460 -0.279 0.000 1.458 59 W HN 0.561 nan 8.180 nan 0.000 0.458 60 D N -0.113 120.470 120.400 0.305 0.000 2.493 60 D HA 0.230 4.887 4.640 0.028 0.000 0.239 60 D C 0.813 177.264 176.300 0.252 0.000 1.049 60 D CA -0.748 53.399 54.000 0.245 0.000 1.008 60 D CB 1.080 41.919 40.800 0.065 0.000 1.398 60 D HN 0.424 nan 8.370 nan 0.000 0.513 61 E N 0.343 120.524 120.200 -0.031 0.000 2.153 61 E HA -0.190 4.177 4.350 0.028 0.000 0.194 61 E C 1.096 177.549 176.600 -0.244 0.000 0.988 61 E CA 1.004 57.220 56.400 -0.307 0.000 0.811 61 E CB -0.367 28.773 29.700 -0.933 0.000 0.746 61 E HN 0.330 nan 8.360 nan 0.000 0.466 62 N N 0.876 119.512 118.700 -0.106 0.000 2.106 62 N HA -0.119 4.637 4.740 0.028 0.000 0.188 62 N C 1.553 177.083 175.510 0.033 0.000 1.029 62 N CA 1.048 54.100 53.050 0.003 0.000 0.848 62 N CB -0.520 37.992 38.487 0.041 0.000 1.007 62 N HN 0.164 nan 8.380 nan 0.000 0.423 63 N N 0.893 119.622 118.700 0.047 0.000 2.120 63 N HA -0.108 4.649 4.740 0.028 0.000 0.188 63 N C 1.686 177.206 175.510 0.018 0.000 1.024 63 N CA 0.722 53.786 53.050 0.023 0.000 0.852 63 N CB -0.210 38.311 38.487 0.056 0.000 1.003 63 N HN 0.133 nan 8.380 nan 0.000 0.424 64 M N 0.580 120.282 119.600 0.169 0.000 2.108 64 M HA -0.091 4.406 4.480 0.028 0.000 0.261 64 M C 2.189 178.540 176.300 0.086 0.000 1.066 64 M CA 1.406 56.817 55.300 0.185 0.000 1.107 64 M CB -0.777 31.939 32.600 0.192 0.000 1.356 64 M HN 0.023 nan 8.290 nan 0.000 0.406 65 S N -0.746 114.982 115.700 0.048 0.000 2.371 65 S HA -0.122 4.364 4.470 0.028 0.000 0.224 65 S C 1.779 176.405 174.600 0.044 0.000 1.029 65 S CA 1.609 59.842 58.200 0.056 0.000 0.978 65 S CB -0.236 63.015 63.200 0.084 0.000 0.833 65 S HN 0.648 nan 8.310 nan 0.000 0.466 66 E N -0.315 119.890 120.200 0.009 0.000 2.072 66 E HA -0.093 4.274 4.350 0.028 0.000 0.191 66 E C 1.742 178.318 176.600 -0.040 0.000 0.985 66 E CA 1.390 57.789 56.400 -0.002 0.000 0.801 66 E CB -0.379 29.327 29.700 0.010 0.000 0.750 66 E HN 0.759 nan 8.360 nan 0.000 0.452 67 Y N 0.999 121.084 120.300 -0.359 0.000 2.128 67 Y HA -0.251 4.313 4.550 0.023 0.000 0.284 67 Y C 1.866 177.762 175.900 -0.006 0.000 1.154 67 Y CA 1.300 59.239 58.100 -0.269 0.000 1.149 67 Y CB -0.015 38.307 38.460 -0.230 0.000 0.976 67 Y HN -0.017 nan 8.280 nan 0.000 0.505 68 L N -0.315 120.857 121.223 -0.085 0.000 2.191 68 L HA -0.239 4.118 4.340 0.028 0.000 0.212 68 L C 2.241 179.139 176.870 0.046 0.000 1.103 68 L CA 1.749 56.551 54.840 -0.063 0.000 0.769 68 L CB -0.732 41.318 42.059 -0.014 0.000 0.908 68 L HN 0.349 nan 8.230 nan 0.000 0.438 69 T N -1.645 112.934 114.554 0.041 0.000 2.821 69 T HA -0.114 4.252 4.350 0.028 0.000 0.267 69 T C 1.001 175.718 174.700 0.029 0.000 1.046 69 T CA 0.883 63.013 62.100 0.049 0.000 1.139 69 T CB -0.060 68.842 68.868 0.058 0.000 0.871 69 T HN 0.195 nan 8.240 nan 0.000 0.454 70 N N 1.102 119.824 118.700 0.036 0.000 3.151 70 N HA 0.215 4.971 4.740 0.028 0.000 0.219 70 N C -3.238 172.333 175.510 0.102 0.000 1.434 70 N CA -0.764 52.313 53.050 0.046 0.000 0.767 70 N CB 1.642 40.168 38.487 0.066 0.000 1.564 70 N HN 0.004 nan 8.380 nan 0.000 0.612 74 Y N 1.534 121.945 120.300 0.185 0.000 2.200 74 Y HA 0.302 4.860 4.550 0.014 0.000 0.290 74 Y C 0.243 176.244 175.900 0.169 0.000 1.137 74 Y CA 1.995 60.224 58.100 0.215 0.000 1.163 74 Y CB 0.432 39.141 38.460 0.415 0.000 0.988 74 Y HN 0.087 nan 8.280 nan 0.000 0.518 75 I N 1.114 121.815 120.570 0.218 0.000 2.796 75 I HA 0.278 4.465 4.170 0.028 0.000 0.279 75 I C -2.744 173.464 176.117 0.152 0.000 1.289 75 I CA -2.010 59.367 61.300 0.128 0.000 1.021 75 I CB 1.222 39.325 38.000 0.172 0.000 1.414 75 I HN -0.144 nan 8.210 nan 0.000 0.562 76 P HA 0.142 nan 4.420 nan 0.000 0.264 76 P C 1.093 178.440 177.300 0.078 0.000 1.193 76 P CA 0.853 64.001 63.100 0.079 0.000 0.763 76 P CB 0.794 32.520 31.700 0.043 0.000 0.810 77 G N 1.365 110.218 108.800 0.088 0.000 2.213 77 G HA2 -0.232 3.745 3.960 0.028 0.000 0.226 77 G HA3 -0.232 3.745 3.960 0.028 0.000 0.226 77 G C 0.530 175.497 174.900 0.111 0.000 0.992 77 G CA 0.100 45.249 45.100 0.083 0.000 0.632 77 G HN 0.764 nan 8.290 nan 0.000 0.511 78 T N 1.253 115.897 114.554 0.150 0.000 2.946 78 T HA 0.362 4.729 4.350 0.028 0.000 0.311 78 T C 1.695 176.503 174.700 0.180 0.000 1.063 78 T CA 1.161 63.380 62.100 0.198 0.000 1.139 78 T CB 0.387 69.430 68.868 0.292 0.000 0.994 78 T HN 0.598 nan 8.240 nan 0.000 0.547 79 K N 4.405 124.917 120.400 0.188 0.000 2.476 79 K HA 0.149 4.485 4.320 0.028 0.000 0.196 79 K C 0.765 177.458 176.600 0.156 0.000 1.025 79 K CA -0.201 56.175 56.287 0.149 0.000 1.138 79 K CB -0.069 32.508 32.500 0.128 0.000 0.860 79 K HN 0.559 nan 8.250 nan 0.000 0.515 80 M N 2.339 122.059 119.600 0.200 0.000 2.292 80 M HA 0.111 4.608 4.480 0.028 0.000 0.342 80 M C -0.426 175.969 176.300 0.159 0.000 1.538 80 M CA 0.076 55.493 55.300 0.194 0.000 1.163 80 M CB 0.693 33.447 32.600 0.257 0.000 1.823 80 M HN 0.270 nan 8.290 nan 0.000 0.462 81 A N 6.798 129.696 122.820 0.130 0.000 3.157 81 A HA 0.371 4.707 4.320 0.028 0.000 0.276 81 A C -1.076 176.597 177.584 0.148 0.000 1.524 81 A CA -0.409 51.693 52.037 0.108 0.000 1.236 81 A CB -0.549 18.492 19.000 0.068 0.000 1.173 81 A HN 0.822 nan 8.150 nan 0.000 0.595 82 F N 0.674 120.611 119.950 -0.022 0.000 2.518 82 F HA 0.557 5.099 4.527 0.025 0.000 0.323 82 F C 1.025 176.792 175.800 -0.054 0.000 1.129 82 F CA -0.173 57.797 58.000 -0.051 0.000 0.920 82 F CB 1.609 40.561 39.000 -0.080 0.000 1.160 82 F HN 0.325 nan 8.300 nan 0.000 0.440 83 G N 2.988 111.360 108.800 -0.713 0.000 2.453 83 G HA2 0.334 4.311 3.960 0.028 0.000 0.215 83 G HA3 0.334 4.311 3.960 0.028 0.000 0.215 83 G C 0.550 175.124 174.900 -0.543 0.000 1.201 83 G CA 0.792 45.585 45.100 -0.512 0.000 0.784 83 G HN 1.409 nan 8.290 nan 0.000 0.545 84 G N -1.879 106.307 108.800 -1.024 0.000 2.356 84 G HA2 0.323 4.300 3.960 0.028 0.000 0.288 84 G HA3 0.323 4.300 3.960 0.028 0.000 0.288 84 G C -1.790 172.993 174.900 -0.195 0.000 1.302 84 G CA -0.798 44.086 45.100 -0.360 0.000 0.887 84 G HN 0.519 nan 8.290 nan 0.000 0.521 85 L N 0.973 122.246 121.223 0.084 0.000 2.401 85 L HA 0.347 4.704 4.340 0.028 0.000 0.263 85 L C 1.181 178.080 176.870 0.048 0.000 1.004 85 L CA -0.754 54.148 54.840 0.103 0.000 0.881 85 L CB 1.683 43.856 42.059 0.190 0.000 1.219 85 L HN 0.765 nan 8.230 nan 0.000 0.441 86 K N 1.068 121.476 120.400 0.013 0.000 2.211 86 K HA -0.033 4.304 4.320 0.028 0.000 0.203 86 K C 0.198 176.816 176.600 0.030 0.000 1.050 86 K CA 0.883 57.178 56.287 0.014 0.000 0.945 86 K CB 0.017 32.517 32.500 0.000 0.000 0.732 86 K HN 0.330 nan 8.250 nan 0.000 0.451 87 K N 1.913 122.335 120.400 0.035 0.000 2.285 87 K HA 0.026 4.363 4.320 0.028 0.000 0.286 87 K C 0.649 177.282 176.600 0.054 0.000 1.072 87 K CA -0.141 56.169 56.287 0.039 0.000 0.913 87 K CB 1.225 33.744 32.500 0.032 0.000 1.067 87 K HN 0.121 nan 8.250 nan 0.000 0.479 88 E N 4.481 124.713 120.200 0.053 0.000 2.118 88 E HA -0.271 4.096 4.350 0.028 0.000 0.195 88 E C 1.227 177.868 176.600 0.067 0.000 0.992 88 E CA 1.546 57.986 56.400 0.067 0.000 0.804 88 E CB 0.265 29.999 29.700 0.057 0.000 0.741 88 E HN 0.560 nan 8.360 nan 0.000 0.458 89 K N 0.083 120.511 120.400 0.047 0.000 2.097 89 K HA -0.152 4.185 4.320 0.028 0.000 0.205 89 K C 1.427 178.060 176.600 0.055 0.000 1.050 89 K CA 1.607 57.918 56.287 0.039 0.000 0.938 89 K CB -0.068 32.446 32.500 0.023 0.000 0.718 89 K HN 0.086 nan 8.250 nan 0.000 0.442 90 D N 1.406 121.843 120.400 0.060 0.000 2.162 90 D HA -0.055 4.602 4.640 0.028 0.000 0.203 90 D C 2.116 178.472 176.300 0.094 0.000 0.967 90 D CA 0.818 54.859 54.000 0.069 0.000 0.840 90 D CB -0.042 40.798 40.800 0.067 0.000 0.972 90 D HN 0.313 nan 8.370 nan 0.000 0.482 91 R N 0.908 121.470 120.500 0.103 0.000 2.081 91 R HA -0.077 4.280 4.340 0.028 0.000 0.235 91 R C 1.989 178.395 176.300 0.177 0.000 1.131 91 R CA 0.855 57.030 56.100 0.126 0.000 0.960 91 R CB -0.243 30.129 30.300 0.121 0.000 0.856 91 R HN 0.110 nan 8.270 nan 0.000 0.436 92 N N 0.953 119.766 118.700 0.189 0.000 2.104 92 N HA -0.156 4.600 4.740 0.028 0.000 0.190 92 N C 1.248 176.898 175.510 0.234 0.000 1.024 92 N CA 1.437 54.644 53.050 0.262 0.000 0.853 92 N CB -0.456 38.093 38.487 0.103 0.000 1.008 92 N HN 0.175 nan 8.380 nan 0.000 0.424 93 D N 0.493 120.980 120.400 0.144 0.000 2.104 93 D HA -0.118 4.538 4.640 0.028 0.000 0.194 93 D C 2.044 178.446 176.300 0.170 0.000 0.994 93 D CA 0.465 54.542 54.000 0.128 0.000 0.830 93 D CB -0.403 40.449 40.800 0.086 0.000 0.959 93 D HN 0.117 nan 8.370 nan 0.000 0.452 94 L N 0.960 122.280 121.223 0.162 0.000 1.994 94 L HA -0.099 4.257 4.340 0.028 0.000 0.208 94 L C 2.169 179.169 176.870 0.218 0.000 1.071 94 L CA 1.383 56.334 54.840 0.183 0.000 0.745 94 L CB -0.503 41.635 42.059 0.132 0.000 0.892 94 L HN 0.030 nan 8.230 nan 0.000 0.431 95 I N -0.964 119.714 120.570 0.181 0.000 2.335 95 I HA -0.304 3.882 4.170 0.028 0.000 0.251 95 I C 2.113 178.281 176.117 0.084 0.000 1.129 95 I CA 1.531 62.904 61.300 0.121 0.000 1.402 95 I CB -1.171 36.801 38.000 -0.046 0.000 1.069 95 I HN 0.359 nan 8.210 nan 0.000 0.424 96 T N 0.425 115.086 114.554 0.178 0.000 2.643 96 T HA -0.255 4.112 4.350 0.028 0.000 0.264 96 T C 1.832 176.581 174.700 0.081 0.000 1.045 96 T CA 1.578 63.766 62.100 0.146 0.000 1.155 96 T CB -0.699 68.266 68.868 0.162 0.000 0.863 96 T HN 0.345 nan 8.240 nan 0.000 0.420 97 Y N 2.074 122.393 120.300 0.032 0.000 2.114 97 Y HA -0.147 4.419 4.550 0.027 0.000 0.282 97 Y C 2.058 177.940 175.900 -0.029 0.000 1.165 97 Y CA 1.151 59.247 58.100 -0.007 0.000 1.148 97 Y CB -0.674 37.782 38.460 -0.007 0.000 0.972 97 Y HN 0.111 nan 8.280 nan 0.000 0.504 98 L N 0.609 121.856 121.223 0.040 0.000 1.989 98 L HA -0.276 4.081 4.340 0.028 0.000 0.211 98 L C 2.752 179.652 176.870 0.051 0.000 1.071 98 L CA 2.052 56.900 54.840 0.014 0.000 0.749 98 L CB -0.862 41.324 42.059 0.212 0.000 0.890 98 L HN 0.174 nan 8.230 nan 0.000 0.431 99 K N 0.394 120.787 120.400 -0.011 0.000 2.077 99 K HA -0.274 4.063 4.320 0.028 0.000 0.213 99 K C 2.172 178.661 176.600 -0.186 0.000 1.051 99 K CA 1.760 57.868 56.287 -0.299 0.000 0.929 99 K CB -0.026 32.249 32.500 -0.374 0.000 0.715 99 K HN 0.108 nan 8.250 nan 0.000 0.451 100 K N 0.159 120.437 120.400 -0.202 0.000 2.007 100 K HA -0.007 4.330 4.320 0.028 0.000 0.206 100 K C 2.095 178.528 176.600 -0.280 0.000 1.047 100 K CA 1.538 57.696 56.287 -0.216 0.000 0.937 100 K CB -0.629 31.749 32.500 -0.203 0.000 0.718 100 K HN 0.326 nan 8.250 nan 0.000 0.438 101 A N 0.689 123.208 122.820 -0.501 0.000 2.169 101 A HA -0.046 4.291 4.320 0.028 0.000 0.212 101 A C 1.629 179.051 177.584 -0.268 0.000 1.153 101 A CA 1.551 53.308 52.037 -0.467 0.000 0.756 101 A CB -0.458 18.054 19.000 -0.813 0.000 0.813 101 A HN 0.433 nan 8.150 nan 0.000 0.471 102 T N -2.751 111.631 114.554 -0.288 0.000 3.186 102 T HA 0.291 4.657 4.350 0.028 0.000 0.257 102 T C 0.360 174.687 174.700 -0.622 0.000 1.029 102 T CA 0.062 61.892 62.100 -0.450 0.000 0.916 102 T CB 0.052 68.745 68.868 -0.291 0.000 1.041 102 T HN 0.241 nan 8.240 nan 0.000 0.562 103 E N 0.000 120.009 120.200 -0.318 0.000 2.725 103 E HA 0.000 4.367 4.350 0.028 0.000 0.291 103 E CA 0.000 56.288 56.400 -0.186 0.000 0.976 103 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440