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 1ugi_1_H DATA FIRST_RESID 2 DATA SEQUENCE TNLSDIIEKE TGKQLVIQES ILMLPEEVEE VIGNKPESDI LVHTAYDEST DATA SEQUENCE DENVMLLTSD APEYKPWALV IQDSNGENKI KML 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.656 174.700 -0.073 0.000 1.109 2 T CA 0.000 62.059 62.100 -0.069 0.000 1.349 2 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 3 N N 0.391 119.036 118.700 -0.092 0.000 2.331 3 N HA 0.064 4.804 4.740 -0.000 0.000 0.180 3 N C 1.869 177.317 175.510 -0.104 0.000 1.019 3 N CA 1.143 54.143 53.050 -0.083 0.000 0.881 3 N CB -0.377 38.064 38.487 -0.077 0.000 0.972 3 N HN 0.597 nan 8.380 nan 0.000 0.435 4 L N 0.625 121.755 121.223 -0.154 0.000 2.027 4 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 4 L C 2.460 179.262 176.870 -0.113 0.000 1.074 4 L CA 1.473 56.201 54.840 -0.187 0.000 0.745 4 L CB -0.680 41.202 42.059 -0.295 0.000 0.898 4 L HN 0.201 nan 8.230 nan 0.000 0.433 5 S N -0.950 114.699 115.700 -0.085 0.000 2.400 5 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 5 S C 1.464 176.038 174.600 -0.044 0.000 1.025 5 S CA 1.378 59.547 58.200 -0.052 0.000 0.993 5 S CB -0.444 62.733 63.200 -0.040 0.000 0.808 5 S HN 0.362 nan 8.310 nan 0.000 0.478 6 D N 1.942 122.314 120.400 -0.048 0.000 2.084 6 D HA 0.061 4.701 4.640 -0.000 0.000 0.196 6 D C 1.884 178.164 176.300 -0.033 0.000 0.985 6 D CA 1.030 55.008 54.000 -0.036 0.000 0.826 6 D CB -0.468 40.311 40.800 -0.035 0.000 0.978 6 D HN 0.425 nan 8.370 nan 0.000 0.456 7 I N 0.664 121.211 120.570 -0.039 0.000 2.091 7 I HA -0.285 3.885 4.170 -0.000 0.000 0.239 7 I C 2.364 178.466 176.117 -0.025 0.000 1.061 7 I CA 1.036 62.318 61.300 -0.029 0.000 1.317 7 I CB -0.298 37.683 38.000 -0.032 0.000 1.031 7 I HN -0.015 nan 8.210 nan 0.000 0.401 8 I N 0.509 121.062 120.570 -0.028 0.000 2.454 8 I HA -0.288 3.882 4.170 -0.000 0.000 0.254 8 I C 2.583 178.688 176.117 -0.021 0.000 1.156 8 I CA 1.468 62.756 61.300 -0.020 0.000 1.433 8 I CB -0.297 37.693 38.000 -0.016 0.000 1.082 8 I HN 0.334 nan 8.210 nan 0.000 0.432 9 E N 1.583 121.769 120.200 -0.023 0.000 2.072 9 E HA -0.277 4.073 4.350 -0.000 0.000 0.191 9 E C 2.141 178.729 176.600 -0.020 0.000 0.985 9 E CA 1.451 57.838 56.400 -0.022 0.000 0.801 9 E CB -0.091 29.596 29.700 -0.022 0.000 0.750 9 E HN 0.268 nan 8.360 nan 0.000 0.452 10 K N 0.059 120.447 120.400 -0.019 0.000 2.032 10 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 10 K C 2.038 178.628 176.600 -0.017 0.000 1.048 10 K CA 1.776 58.053 56.287 -0.017 0.000 0.927 10 K CB 0.021 32.512 32.500 -0.015 0.000 0.712 10 K HN 0.106 nan 8.250 nan 0.000 0.441 11 E N -0.496 119.693 120.200 -0.018 0.000 2.152 11 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 11 E C 1.896 178.484 176.600 -0.019 0.000 0.983 11 E CA 1.767 58.156 56.400 -0.018 0.000 0.818 11 E CB -0.002 29.688 29.700 -0.017 0.000 0.758 11 E HN 0.615 nan 8.360 nan 0.000 0.467 12 T N -4.197 110.345 114.554 -0.021 0.000 2.971 12 T HA 0.364 4.714 4.350 -0.000 0.000 0.252 12 T C 1.513 176.198 174.700 -0.025 0.000 1.022 12 T CA 0.602 62.688 62.100 -0.024 0.000 0.980 12 T CB 0.741 69.593 68.868 -0.027 0.000 1.044 12 T HN 0.212 nan 8.240 nan 0.000 0.501 13 G N 1.255 110.042 108.800 -0.023 0.000 2.162 13 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 13 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 13 G C -0.118 174.767 174.900 -0.024 0.000 0.976 13 G CA 0.356 45.443 45.100 -0.022 0.000 0.655 13 G HN 0.709 nan 8.290 nan 0.000 0.533 14 K N -0.076 120.308 120.400 -0.027 0.000 2.371 14 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 14 K C -0.309 176.275 176.600 -0.026 0.000 0.934 14 K CA -0.777 55.492 56.287 -0.030 0.000 0.798 14 K CB 1.227 33.702 32.500 -0.041 0.000 1.204 14 K HN 0.028 nan 8.250 nan 0.000 0.427 15 Q N 3.347 123.133 119.800 -0.024 0.000 2.314 15 Q HA 0.352 4.692 4.340 -0.000 0.000 0.257 15 Q C -0.767 175.222 176.000 -0.017 0.000 0.975 15 Q CA -0.049 55.742 55.803 -0.019 0.000 0.933 15 Q CB 0.788 29.516 28.738 -0.016 0.000 1.195 15 Q HN 0.454 nan 8.270 nan 0.000 0.426 16 L N 1.342 122.558 121.223 -0.012 0.000 2.354 16 L HA 0.550 4.890 4.340 -0.000 0.000 0.264 16 L C -0.104 176.772 176.870 0.010 0.000 1.008 16 L CA -1.333 53.506 54.840 -0.002 0.000 0.819 16 L CB 1.963 44.020 42.059 -0.002 0.000 1.339 16 L HN 0.160 nan 8.230 nan 0.000 0.420 17 V N 3.465 123.394 119.914 0.025 0.000 2.470 17 V HA 0.118 4.238 4.120 -0.000 0.000 0.276 17 V C 0.272 176.391 176.094 0.042 0.000 1.040 17 V CA -0.169 62.150 62.300 0.031 0.000 1.008 17 V CB 0.785 32.632 31.823 0.040 0.000 0.990 17 V HN 0.296 nan 8.190 nan 0.000 0.477 18 I N 5.342 125.932 120.570 0.034 0.000 2.331 18 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 18 I C 0.438 176.591 176.117 0.060 0.000 0.998 18 I CA -0.416 60.914 61.300 0.049 0.000 1.267 18 I CB 0.993 39.012 38.000 0.031 0.000 1.386 18 I HN 0.691 nan 8.210 nan 0.000 0.476 19 Q N 3.924 123.768 119.800 0.074 0.000 2.312 19 Q HA 0.214 4.554 4.340 -0.000 0.000 0.236 19 Q C -0.079 175.960 176.000 0.066 0.000 0.965 19 Q CA -0.744 55.095 55.803 0.059 0.000 0.894 19 Q CB 1.209 29.978 28.738 0.050 0.000 1.225 19 Q HN 0.360 nan 8.270 nan 0.000 0.478 20 E N 1.493 121.720 120.200 0.044 0.000 2.502 20 E HA -0.039 4.311 4.350 -0.000 0.000 0.261 20 E C -0.219 176.388 176.600 0.012 0.000 0.974 20 E CA 0.117 56.540 56.400 0.038 0.000 0.936 20 E CB 0.524 30.237 29.700 0.023 0.000 0.926 20 E HN 0.641 nan 8.360 nan 0.000 0.459 21 S N 2.688 118.382 115.700 -0.011 0.000 2.579 21 S HA 0.293 4.763 4.470 -0.000 0.000 0.275 21 S C 0.395 174.937 174.600 -0.096 0.000 1.345 21 S CA -0.448 57.659 58.200 -0.154 0.000 1.031 21 S CB 0.515 63.556 63.200 -0.266 0.000 0.892 21 S HN 0.387 nan 8.310 nan 0.000 0.529 22 I N 1.975 122.473 120.570 -0.120 0.000 2.436 22 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 22 I C -0.400 175.674 176.117 -0.071 0.000 1.010 22 I CA -0.785 60.475 61.300 -0.066 0.000 1.098 22 I CB 1.787 39.764 38.000 -0.039 0.000 1.266 22 I HN 0.625 nan 8.210 nan 0.000 0.434 23 L N 7.166 128.360 121.223 -0.049 0.000 2.331 23 L HA 0.428 4.768 4.340 -0.000 0.000 0.278 23 L C -0.735 176.113 176.870 -0.036 0.000 1.106 23 L CA 0.063 54.876 54.840 -0.045 0.000 0.824 23 L CB 0.341 42.379 42.059 -0.037 0.000 1.142 23 L HN 0.522 nan 8.230 nan 0.000 0.443 24 M N 6.091 125.669 119.600 -0.038 0.000 2.326 24 M HA 0.397 4.877 4.480 -0.000 0.000 0.306 24 M C -0.621 175.650 176.300 -0.047 0.000 1.054 24 M CA -0.562 54.720 55.300 -0.030 0.000 0.922 24 M CB 1.817 34.410 32.600 -0.011 0.000 1.632 24 M HN 0.426 nan 8.290 nan 0.000 0.436 25 L N 3.931 125.129 121.223 -0.042 0.000 2.452 25 L HA 0.197 4.537 4.340 -0.000 0.000 0.267 25 L C -1.261 175.569 176.870 -0.066 0.000 1.188 25 L CA -1.411 53.396 54.840 -0.054 0.000 0.821 25 L CB 0.079 42.115 42.059 -0.039 0.000 1.102 25 L HN 0.447 nan 8.230 nan 0.000 0.470 26 P HA -0.244 nan 4.420 nan 0.000 0.216 26 P C 1.192 178.461 177.300 -0.053 0.000 1.154 26 P CA 1.368 64.399 63.100 -0.115 0.000 0.865 26 P CB 0.005 31.631 31.700 -0.123 0.000 0.789 27 E N 0.344 120.525 120.200 -0.033 0.000 2.338 27 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 27 E C 1.279 177.881 176.600 0.004 0.000 1.007 27 E CA 1.150 57.545 56.400 -0.009 0.000 0.849 27 E CB -0.706 28.989 29.700 -0.010 0.000 0.774 27 E HN 0.369 nan 8.360 nan 0.000 0.506 28 E N 0.234 120.433 120.200 -0.002 0.000 2.442 28 E HA 0.030 4.379 4.350 -0.000 0.000 0.195 28 E C 1.564 178.182 176.600 0.030 0.000 1.030 28 E CA 0.140 56.546 56.400 0.010 0.000 0.869 28 E CB 0.779 30.480 29.700 0.000 0.000 0.857 28 E HN 0.071 nan 8.360 nan 0.000 0.505 29 V N 0.120 120.060 119.914 0.043 0.000 3.570 29 V HA -0.046 4.074 4.120 -0.000 0.000 0.257 29 V C 1.779 177.956 176.094 0.138 0.000 1.272 29 V CA 0.496 62.855 62.300 0.100 0.000 1.079 29 V CB 0.387 32.275 31.823 0.109 0.000 0.829 29 V HN 0.134 nan 8.190 nan 0.000 0.454 30 E N 0.121 120.385 120.200 0.108 0.000 2.065 30 E HA -0.280 4.070 4.350 -0.000 0.000 0.201 30 E C 2.130 178.786 176.600 0.093 0.000 1.016 30 E CA 1.849 58.318 56.400 0.115 0.000 0.818 30 E CB 0.078 29.820 29.700 0.071 0.000 0.749 30 E HN 0.502 nan 8.360 nan 0.000 0.453 31 E N -0.089 120.150 120.200 0.066 0.000 2.012 31 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 31 E C 2.294 178.924 176.600 0.050 0.000 1.007 31 E CA 1.216 57.645 56.400 0.049 0.000 0.816 31 E CB -0.443 29.279 29.700 0.037 0.000 0.762 31 E HN 0.172 nan 8.360 nan 0.000 0.451 32 V N 1.561 121.509 119.914 0.056 0.000 2.490 32 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 32 V C 2.266 178.388 176.094 0.047 0.000 1.061 32 V CA 1.139 63.468 62.300 0.048 0.000 1.064 32 V CB -0.343 31.511 31.823 0.052 0.000 0.670 32 V HN 0.187 nan 8.190 nan 0.000 0.461 33 I N 0.095 120.710 120.570 0.076 0.000 2.703 33 I HA 0.214 4.384 4.170 -0.000 0.000 0.259 33 I C 2.141 178.270 176.117 0.021 0.000 1.151 33 I CA 1.470 62.796 61.300 0.043 0.000 1.470 33 I CB -1.021 37.041 38.000 0.103 0.000 1.112 33 I HN 0.493 nan 8.210 nan 0.000 0.437 34 G N 1.339 110.174 108.800 0.058 0.000 2.225 34 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 34 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 34 G C 0.341 175.287 174.900 0.076 0.000 0.988 34 G CA 0.095 45.223 45.100 0.047 0.000 0.625 34 G HN 0.385 nan 8.290 nan 0.000 0.527 35 N N -0.333 118.452 118.700 0.141 0.000 2.380 35 N HA 0.525 5.264 4.740 -0.000 0.000 0.290 35 N C -1.023 174.708 175.510 0.369 0.000 1.236 35 N CA -0.652 52.536 53.050 0.229 0.000 0.780 35 N CB 1.683 40.308 38.487 0.231 0.000 1.438 35 N HN 0.219 nan 8.380 nan 0.000 0.491 36 K N 1.754 122.322 120.400 0.281 0.000 2.235 36 K HA 0.436 4.756 4.320 -0.000 0.000 0.266 36 K C -2.383 174.232 176.600 0.024 0.000 0.980 36 K CA -1.603 54.763 56.287 0.132 0.000 0.849 36 K CB 1.407 33.937 32.500 0.050 0.000 1.098 36 K HN 0.351 nan 8.250 nan 0.000 0.445 37 P HA 0.172 nan 4.420 nan 0.000 0.276 37 P C -0.661 176.430 177.300 -0.349 0.000 1.244 37 P CA -0.194 62.453 63.100 -0.754 0.000 0.801 37 P CB 0.891 31.783 31.700 -1.345 0.000 1.006 38 E N -0.340 119.692 120.200 -0.281 0.000 2.479 38 E HA 0.077 4.426 4.350 -0.000 0.000 0.193 38 E C 0.508 177.015 176.600 -0.156 0.000 1.049 38 E CA 0.072 56.380 56.400 -0.153 0.000 0.870 38 E CB 0.122 29.769 29.700 -0.088 0.000 0.944 38 E HN 0.509 nan 8.360 nan 0.000 0.492 39 S N -0.667 114.903 115.700 -0.217 0.000 2.688 39 S HA 0.286 4.756 4.470 -0.000 0.000 0.275 39 S C -0.971 173.510 174.600 -0.198 0.000 1.175 39 S CA -1.264 56.835 58.200 -0.169 0.000 0.818 39 S CB 1.157 64.278 63.200 -0.133 0.000 1.157 39 S HN -0.202 nan 8.310 nan 0.000 0.482 40 D N 0.650 120.964 120.400 -0.143 0.000 2.474 40 D HA 0.275 4.915 4.640 -0.000 0.000 0.232 40 D C -0.274 175.938 176.300 -0.145 0.000 1.177 40 D CA 0.536 54.460 54.000 -0.128 0.000 0.876 40 D CB 0.149 40.896 40.800 -0.089 0.000 1.208 40 D HN 0.410 nan 8.370 nan 0.000 0.464 41 I N 1.633 122.129 120.570 -0.123 0.000 2.530 41 I HA 0.270 4.440 4.170 -0.000 0.000 0.297 41 I C -0.018 176.078 176.117 -0.034 0.000 1.011 41 I CA -0.629 60.622 61.300 -0.081 0.000 1.107 41 I CB 1.539 39.487 38.000 -0.086 0.000 1.285 41 I HN 0.132 nan 8.210 nan 0.000 0.436 42 L N 5.654 126.878 121.223 0.002 0.000 2.282 42 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 42 L C -0.370 176.416 176.870 -0.140 0.000 1.033 42 L CA -0.851 53.931 54.840 -0.096 0.000 0.807 42 L CB 1.744 43.735 42.059 -0.113 0.000 1.209 42 L HN 0.186 nan 8.230 nan 0.000 0.423 43 V N 3.056 122.870 119.914 -0.166 0.000 2.383 43 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 43 V C -0.131 175.858 176.094 -0.175 0.000 1.036 43 V CA -0.517 61.742 62.300 -0.068 0.000 0.889 43 V CB 0.858 32.683 31.823 0.003 0.000 0.985 43 V HN 0.594 nan 8.190 nan 0.000 0.459 44 H N 2.800 121.909 119.070 0.065 0.000 2.685 44 H HA 0.372 4.928 4.556 -0.000 0.000 0.307 44 H C -0.216 175.139 175.328 0.045 0.000 1.017 44 H CA -0.537 55.540 56.048 0.049 0.000 1.237 44 H CB 1.438 31.224 29.762 0.040 0.000 1.409 44 H HN 0.534 nan 8.280 nan 0.000 0.488 45 T N 1.985 116.618 114.554 0.133 0.000 2.922 45 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 45 T C 0.284 175.044 174.700 0.100 0.000 1.005 45 T CA -0.670 61.492 62.100 0.102 0.000 1.061 45 T CB 1.604 70.517 68.868 0.074 0.000 1.007 45 T HN 0.732 nan 8.240 nan 0.000 0.502 46 A N 1.751 124.632 122.820 0.101 0.000 2.513 46 A HA 0.553 4.873 4.320 -0.000 0.000 0.296 46 A C -1.841 175.831 177.584 0.147 0.000 1.052 46 A CA -0.774 51.325 52.037 0.103 0.000 0.714 46 A CB 0.970 20.009 19.000 0.064 0.000 1.279 46 A HN 0.756 nan 8.150 nan 0.000 0.397 47 Y N 1.944 122.253 120.300 0.015 0.000 2.320 47 Y HA 0.532 5.082 4.550 -0.000 0.000 0.334 47 Y C -0.343 175.562 175.900 0.008 0.000 1.055 47 Y CA -0.672 57.435 58.100 0.011 0.000 1.143 47 Y CB 1.329 39.794 38.460 0.010 0.000 1.193 47 Y HN 0.641 nan 8.280 nan 0.000 0.477 48 D N 5.328 125.426 120.400 -0.502 0.000 2.456 48 D HA 0.065 4.705 4.640 -0.000 0.000 0.219 48 D C 0.842 176.676 176.300 -0.777 0.000 1.126 48 D CA 0.078 53.804 54.000 -0.456 0.000 0.890 48 D CB 0.663 41.316 40.800 -0.246 0.000 1.025 48 D HN 0.916 nan 8.370 nan 0.000 0.511 49 E N 1.647 121.464 120.200 -0.638 0.000 2.160 49 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 49 E C 1.499 177.953 176.600 -0.244 0.000 0.991 49 E CA 1.201 57.327 56.400 -0.457 0.000 0.810 49 E CB 0.296 29.936 29.700 -0.099 0.000 0.742 49 E HN 0.469 nan 8.360 nan 0.000 0.466 50 S N -0.861 114.727 115.700 -0.186 0.000 2.469 50 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 50 S C 1.764 176.306 174.600 -0.097 0.000 0.998 50 S CA 1.466 59.602 58.200 -0.106 0.000 0.957 50 S CB -0.243 62.908 63.200 -0.083 0.000 0.764 50 S HN 0.384 nan 8.310 nan 0.000 0.514 51 T N -3.161 111.311 114.554 -0.137 0.000 3.058 51 T HA 0.259 4.609 4.350 -0.000 0.000 0.278 51 T C 0.088 174.738 174.700 -0.083 0.000 0.974 51 T CA 0.277 62.322 62.100 -0.092 0.000 0.893 51 T CB -0.194 68.625 68.868 -0.080 0.000 1.138 51 T HN 0.253 nan 8.240 nan 0.000 0.529 52 D N 1.540 121.847 120.400 -0.155 0.000 2.699 52 D HA -0.153 4.487 4.640 -0.000 0.000 0.239 52 D C -0.549 175.774 176.300 0.037 0.000 1.136 52 D CA 0.782 54.767 54.000 -0.025 0.000 0.668 52 D CB -1.380 39.491 40.800 0.119 0.000 1.060 52 D HN 0.772 nan 8.370 nan 0.000 0.429 53 E N 0.078 120.209 120.200 -0.115 0.000 2.227 53 E HA 0.450 4.800 4.350 -0.000 0.000 0.268 53 E C -0.091 176.554 176.600 0.076 0.000 0.907 53 E CA -1.054 55.351 56.400 0.007 0.000 0.786 53 E CB 0.987 30.670 29.700 -0.028 0.000 1.191 53 E HN 0.142 nan 8.360 nan 0.000 0.411 54 N N 0.941 119.732 118.700 0.151 0.000 2.456 54 N HA 0.276 5.016 4.740 -0.000 0.000 0.288 54 N C -1.123 174.439 175.510 0.086 0.000 1.059 54 N CA -0.237 52.915 53.050 0.170 0.000 0.946 54 N CB 1.785 40.367 38.487 0.159 0.000 1.150 54 N HN 0.107 nan 8.380 nan 0.000 0.479 55 V N 3.265 123.226 119.914 0.078 0.000 2.435 55 V HA 0.460 4.580 4.120 -0.000 0.000 0.290 55 V C 0.126 176.263 176.094 0.072 0.000 1.030 55 V CA -0.486 61.847 62.300 0.054 0.000 0.881 55 V CB 1.342 33.184 31.823 0.033 0.000 0.983 55 V HN 0.552 nan 8.190 nan 0.000 0.445 56 M N 5.748 125.389 119.600 0.069 0.000 2.085 56 M HA 0.474 4.954 4.480 -0.000 0.000 0.309 56 M C -1.147 175.214 176.300 0.102 0.000 0.947 56 M CA -0.542 54.812 55.300 0.089 0.000 0.918 56 M CB 1.875 34.523 32.600 0.081 0.000 1.504 56 M HN 0.537 nan 8.290 nan 0.000 0.420 57 L N 4.975 126.283 121.223 0.142 0.000 2.275 57 L HA 0.604 4.944 4.340 -0.000 0.000 0.288 57 L C -1.605 175.426 176.870 0.268 0.000 1.046 57 L CA -0.283 54.652 54.840 0.158 0.000 0.805 57 L CB 0.746 42.867 42.059 0.104 0.000 1.193 57 L HN 0.556 nan 8.230 nan 0.000 0.426 58 L N 5.182 126.553 121.223 0.245 0.000 2.272 58 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 58 L C 0.403 177.482 176.870 0.349 0.000 1.032 58 L CA 0.110 55.138 54.840 0.313 0.000 0.810 58 L CB 1.606 43.893 42.059 0.380 0.000 1.205 58 L HN 0.855 nan 8.230 nan 0.000 0.422 59 T N -1.128 113.634 114.554 0.346 0.000 2.907 59 T HA 0.705 5.055 4.350 -0.000 0.000 0.290 59 T C 0.160 174.978 174.700 0.196 0.000 1.066 59 T CA -0.560 61.724 62.100 0.307 0.000 1.012 59 T CB 1.471 70.558 68.868 0.364 0.000 1.184 59 T HN 0.532 nan 8.240 nan 0.000 0.522 60 S N 0.818 116.591 115.700 0.123 0.000 2.596 60 S HA 0.256 4.726 4.470 -0.000 0.000 0.260 60 S C 0.120 174.712 174.600 -0.014 0.000 1.336 60 S CA -0.509 57.694 58.200 0.005 0.000 0.993 60 S CB 0.026 63.207 63.200 -0.031 0.000 0.923 60 S HN 0.857 nan 8.310 nan 0.000 0.567 61 D N 0.356 120.699 120.400 -0.095 0.000 2.369 61 D HA 0.415 5.055 4.640 -0.000 0.000 0.241 61 D C 0.468 176.520 176.300 -0.414 0.000 1.271 61 D CA 0.226 54.131 54.000 -0.159 0.000 0.942 61 D CB 0.613 41.337 40.800 -0.127 0.000 1.129 61 D HN 0.890 nan 8.370 nan 0.000 0.476 62 A N 1.459 123.918 122.820 -0.602 0.000 2.531 62 A HA 0.196 4.516 4.320 -0.000 0.000 0.236 62 A C -1.462 175.880 177.584 -0.402 0.000 1.062 62 A CA -0.498 51.021 52.037 -0.864 0.000 0.760 62 A CB -0.034 18.713 19.000 -0.421 0.000 0.995 62 A HN 0.581 nan 8.150 nan 0.000 0.501 63 P HA 0.132 nan 4.420 nan 0.000 0.267 63 P C 0.473 177.612 177.300 -0.268 0.000 1.289 63 P CA 0.285 63.196 63.100 -0.315 0.000 0.866 63 P CB 0.590 32.241 31.700 -0.081 0.000 1.309 64 E N 0.020 120.066 120.200 -0.257 0.000 2.028 64 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 64 E C -0.128 176.499 176.600 0.044 0.000 0.988 64 E CA 0.921 57.273 56.400 -0.079 0.000 0.799 64 E CB -0.821 28.840 29.700 -0.065 0.000 0.755 64 E HN 0.089 nan 8.360 nan 0.000 0.447 65 Y N -0.334 119.994 120.300 0.046 0.000 3.389 65 Y HA -0.280 4.270 4.550 -0.000 0.000 0.213 65 Y C 0.091 176.026 175.900 0.058 0.000 1.272 65 Y CA 0.695 58.835 58.100 0.065 0.000 1.444 65 Y CB -2.039 36.447 38.460 0.044 0.000 1.445 65 Y HN -0.048 nan 8.280 nan 0.000 0.583 66 K N 2.107 122.600 120.400 0.155 0.000 2.378 66 K HA 0.235 4.555 4.320 -0.000 0.000 0.288 66 K C -2.461 174.241 176.600 0.171 0.000 1.057 66 K CA -1.571 54.797 56.287 0.134 0.000 0.971 66 K CB 0.650 33.207 32.500 0.094 0.000 0.975 66 K HN -0.092 nan 8.250 nan 0.000 0.475 67 P HA -0.079 nan 4.420 nan 0.000 0.263 67 P C -0.952 176.484 177.300 0.227 0.000 1.195 67 P CA 0.022 63.219 63.100 0.162 0.000 0.762 67 P CB 0.384 32.137 31.700 0.089 0.000 0.799 68 W N 5.040 126.369 121.300 0.049 0.000 3.178 68 W HA 0.541 5.201 4.660 -0.000 0.000 0.241 68 W C -0.472 176.067 176.519 0.034 0.000 1.122 68 W CA 0.904 58.272 57.345 0.038 0.000 1.595 68 W CB 0.483 29.968 29.460 0.041 0.000 0.918 68 W HN 0.399 nan 8.180 nan 0.000 0.700 69 A N 0.834 123.664 122.820 0.016 0.000 2.612 69 A HA 0.608 4.928 4.320 -0.000 0.000 0.293 69 A C -2.433 175.132 177.584 -0.031 0.000 1.075 69 A CA -0.579 51.338 52.037 -0.199 0.000 0.680 69 A CB 1.148 19.865 19.000 -0.471 0.000 1.279 69 A HN 0.213 nan 8.150 nan 0.000 0.411 70 L N 1.340 122.524 121.223 -0.064 0.000 2.356 70 L HA 0.749 5.089 4.340 -0.000 0.000 0.277 70 L C -1.256 175.602 176.870 -0.020 0.000 0.996 70 L CA -0.392 54.440 54.840 -0.014 0.000 0.822 70 L CB 1.892 43.939 42.059 -0.020 0.000 1.256 70 L HN 0.516 nan 8.230 nan 0.000 0.413 71 V N 6.039 125.959 119.914 0.011 0.000 2.417 71 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 71 V C -0.055 176.050 176.094 0.018 0.000 1.024 71 V CA -0.581 61.725 62.300 0.010 0.000 0.861 71 V CB 1.606 33.446 31.823 0.027 0.000 0.985 71 V HN 0.521 nan 8.190 nan 0.000 0.436 72 I N 4.434 125.010 120.570 0.009 0.000 2.378 72 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 72 I C -0.188 175.940 176.117 0.019 0.000 0.992 72 I CA -0.273 61.035 61.300 0.013 0.000 1.154 72 I CB 1.687 39.688 38.000 0.001 0.000 1.315 72 I HN 0.721 nan 8.210 nan 0.000 0.448 73 Q N 5.297 125.117 119.800 0.033 0.000 2.316 73 Q HA 0.296 4.636 4.340 -0.000 0.000 0.264 73 Q C -1.014 175.011 176.000 0.042 0.000 0.987 73 Q CA -0.728 55.096 55.803 0.036 0.000 0.852 73 Q CB 2.237 31.002 28.738 0.044 0.000 1.287 73 Q HN 0.730 nan 8.270 nan 0.000 0.448 74 D N 1.072 121.492 120.400 0.033 0.000 2.506 74 D HA 0.077 4.717 4.640 -0.000 0.000 0.272 74 D C 0.792 177.120 176.300 0.046 0.000 1.214 74 D CA -0.097 53.924 54.000 0.035 0.000 1.067 74 D CB 0.486 41.298 40.800 0.020 0.000 1.117 74 D HN 0.503 nan 8.370 nan 0.000 0.578 75 S N -0.976 114.752 115.700 0.047 0.000 2.442 75 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 75 S C 1.045 175.666 174.600 0.034 0.000 1.007 75 S CA 0.855 59.086 58.200 0.051 0.000 0.965 75 S CB -0.902 62.327 63.200 0.049 0.000 0.773 75 S HN 0.580 nan 8.310 nan 0.000 0.504 76 N N 0.904 119.619 118.700 0.026 0.000 2.398 76 N HA 0.307 5.047 4.740 -0.000 0.000 0.188 76 N C 0.922 176.443 175.510 0.019 0.000 1.122 76 N CA 0.215 53.276 53.050 0.019 0.000 0.866 76 N CB 0.159 38.655 38.487 0.015 0.000 0.970 76 N HN 0.592 nan 8.380 nan 0.000 0.462 77 G N 1.226 110.040 108.800 0.024 0.000 2.143 77 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 77 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 77 G C -0.320 174.592 174.900 0.019 0.000 0.991 77 G CA -0.049 45.065 45.100 0.022 0.000 0.689 77 G HN 0.384 nan 8.290 nan 0.000 0.522 78 E N 0.459 120.669 120.200 0.017 0.000 2.301 78 E HA 0.385 4.734 4.350 -0.000 0.000 0.275 78 E C -0.200 176.408 176.600 0.013 0.000 1.030 78 E CA -0.712 55.696 56.400 0.013 0.000 0.852 78 E CB 0.669 30.375 29.700 0.009 0.000 1.060 78 E HN 0.272 nan 8.360 nan 0.000 0.401 79 N N 2.412 121.118 118.700 0.010 0.000 2.405 79 N HA 0.207 4.947 4.740 -0.000 0.000 0.299 79 N C -0.847 174.663 175.510 0.000 0.000 1.075 79 N CA -0.515 52.540 53.050 0.009 0.000 0.884 79 N CB 1.803 40.297 38.487 0.011 0.000 1.194 79 N HN 0.305 nan 8.380 nan 0.000 0.491 80 K N 2.127 122.525 120.400 -0.003 0.000 2.339 80 K HA 0.439 4.759 4.320 -0.000 0.000 0.264 80 K C -1.130 175.457 176.600 -0.022 0.000 0.986 80 K CA -0.498 55.782 56.287 -0.013 0.000 0.866 80 K CB 0.493 32.986 32.500 -0.012 0.000 1.103 80 K HN 0.349 nan 8.250 nan 0.000 0.441 81 I N 3.488 124.037 120.570 -0.035 0.000 2.460 81 I HA 0.396 4.566 4.170 -0.000 0.000 0.298 81 I C -0.585 175.486 176.117 -0.077 0.000 0.989 81 I CA -0.357 60.909 61.300 -0.058 0.000 1.173 81 I CB 1.789 39.747 38.000 -0.070 0.000 1.338 81 I HN 0.501 nan 8.210 nan 0.000 0.456 82 K N 5.681 126.021 120.400 -0.100 0.000 2.565 82 K HA 0.558 4.878 4.320 -0.000 0.000 0.249 82 K C -1.372 175.126 176.600 -0.170 0.000 0.958 82 K CA -0.695 55.527 56.287 -0.109 0.000 0.806 82 K CB 1.079 33.535 32.500 -0.073 0.000 1.194 82 K HN 0.364 nan 8.250 nan 0.000 0.434 83 M N 4.393 123.872 119.600 -0.201 0.000 2.235 83 M HA 0.356 4.836 4.480 -0.000 0.000 0.351 83 M C -0.124 176.065 176.300 -0.186 0.000 1.178 83 M CA -0.344 54.781 55.300 -0.293 0.000 1.143 83 M CB 0.365 32.785 32.600 -0.300 0.000 1.530 83 M HN 0.589 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.113 121.223 -0.184 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 84 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502