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 1ugh_1_I DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.461 175.510 -0.081 0.000 1.280 3 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 3 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 4 L N 0.952 122.092 121.223 -0.139 0.000 2.217 4 L HA 0.055 4.393 4.340 -0.003 0.000 0.211 4 L C 2.267 179.067 176.870 -0.116 0.000 1.107 4 L CA 1.839 56.575 54.840 -0.174 0.000 0.783 4 L CB -0.974 40.873 42.059 -0.354 0.000 0.919 4 L HN 0.712 nan 8.230 nan 0.000 0.442 5 S N -0.509 115.138 115.700 -0.088 0.000 2.355 5 S HA -0.190 4.278 4.470 -0.003 0.000 0.222 5 S C 1.605 176.181 174.600 -0.041 0.000 1.031 5 S CA 1.140 59.308 58.200 -0.054 0.000 0.993 5 S CB -0.781 62.394 63.200 -0.040 0.000 0.859 5 S HN 0.614 nan 8.310 nan 0.000 0.453 6 D N 1.704 122.081 120.400 -0.038 0.000 2.264 6 D HA -0.041 4.597 4.640 -0.003 0.000 0.208 6 D C 1.956 178.239 176.300 -0.027 0.000 0.966 6 D CA 0.664 54.647 54.000 -0.028 0.000 0.864 6 D CB -0.412 40.374 40.800 -0.023 0.000 0.933 6 D HN 0.482 nan 8.370 nan 0.000 0.499 7 I N 0.618 121.167 120.570 -0.035 0.000 2.353 7 I HA -0.175 3.993 4.170 -0.003 0.000 0.248 7 I C 2.576 178.677 176.117 -0.026 0.000 1.119 7 I CA 0.645 61.927 61.300 -0.030 0.000 1.417 7 I CB -0.056 37.920 38.000 -0.040 0.000 1.078 7 I HN -0.087 nan 8.210 nan 0.000 0.421 8 I N 0.539 121.091 120.570 -0.030 0.000 2.233 8 I HA -0.269 3.899 4.170 -0.003 0.000 0.243 8 I C 2.634 178.738 176.117 -0.021 0.000 1.093 8 I CA 1.319 62.606 61.300 -0.022 0.000 1.380 8 I CB -0.366 37.623 38.000 -0.020 0.000 1.067 8 I HN 0.275 nan 8.210 nan 0.000 0.413 9 E N 1.721 121.908 120.200 -0.022 0.000 2.118 9 E HA -0.316 4.032 4.350 -0.003 0.000 0.195 9 E C 2.183 178.772 176.600 -0.018 0.000 0.992 9 E CA 1.503 57.890 56.400 -0.020 0.000 0.804 9 E CB 0.016 29.704 29.700 -0.019 0.000 0.741 9 E HN 0.352 nan 8.360 nan 0.000 0.458 10 K N 0.354 120.743 120.400 -0.018 0.000 2.026 10 K HA -0.172 4.146 4.320 -0.003 0.000 0.208 10 K C 1.940 178.530 176.600 -0.016 0.000 1.048 10 K CA 1.630 57.907 56.287 -0.016 0.000 0.929 10 K CB 0.051 32.543 32.500 -0.014 0.000 0.713 10 K HN 0.037 nan 8.250 nan 0.000 0.439 11 E N -0.370 119.820 120.200 -0.017 0.000 2.358 11 E HA -0.065 4.283 4.350 -0.003 0.000 0.195 11 E C 1.613 178.202 176.600 -0.019 0.000 1.010 11 E CA 1.464 57.853 56.400 -0.017 0.000 0.856 11 E CB 0.598 30.288 29.700 -0.017 0.000 0.795 11 E HN 0.646 nan 8.360 nan 0.000 0.504 12 T N -4.867 109.675 114.554 -0.020 0.000 2.964 12 T HA 0.310 4.658 4.350 -0.003 0.000 0.249 12 T C 1.566 176.252 174.700 -0.022 0.000 1.000 12 T CA 0.687 62.774 62.100 -0.022 0.000 0.992 12 T CB 0.868 69.721 68.868 -0.026 0.000 1.087 12 T HN 0.139 nan 8.240 nan 0.000 0.489 13 G N 1.247 110.035 108.800 -0.021 0.000 2.176 13 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.253 13 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.253 13 G C -0.039 174.848 174.900 -0.022 0.000 0.979 13 G CA 0.173 45.261 45.100 -0.020 0.000 0.641 13 G HN 0.686 nan 8.290 nan 0.000 0.530 14 K N 1.149 121.534 120.400 -0.025 0.000 2.292 14 K HA 0.401 4.719 4.320 -0.003 0.000 0.257 14 K C 0.267 176.851 176.600 -0.026 0.000 0.940 14 K CA -0.686 55.584 56.287 -0.028 0.000 0.811 14 K CB 1.223 33.700 32.500 -0.038 0.000 1.120 14 K HN 0.354 nan 8.250 nan 0.000 0.428 15 Q N 5.055 124.841 119.800 -0.023 0.000 2.344 15 Q HA 0.226 4.564 4.340 -0.003 0.000 0.253 15 Q C -0.474 175.514 176.000 -0.019 0.000 1.050 15 Q CA -0.054 55.737 55.803 -0.019 0.000 0.912 15 Q CB 0.204 28.932 28.738 -0.016 0.000 1.258 15 Q HN 0.424 nan 8.270 nan 0.000 0.443 16 L N 2.270 123.483 121.223 -0.018 0.000 2.331 16 L HA 0.528 4.867 4.340 -0.003 0.000 0.275 16 L C -0.304 176.565 176.870 -0.003 0.000 1.022 16 L CA -1.364 53.468 54.840 -0.013 0.000 0.812 16 L CB 2.125 44.175 42.059 -0.015 0.000 1.257 16 L HN 0.342 nan 8.230 nan 0.000 0.435 17 V N 3.796 123.715 119.914 0.009 0.000 2.383 17 V HA 0.252 4.370 4.120 -0.003 0.000 0.275 17 V C 0.357 176.469 176.094 0.030 0.000 1.036 17 V CA -0.630 61.679 62.300 0.016 0.000 0.889 17 V CB 1.432 33.267 31.823 0.021 0.000 0.985 17 V HN 0.390 nan 8.190 nan 0.000 0.459 18 I N 5.345 125.931 120.570 0.027 0.000 2.505 18 I HA 0.116 4.284 4.170 -0.003 0.000 0.287 18 I C 1.286 177.429 176.117 0.043 0.000 1.104 18 I CA 0.421 61.748 61.300 0.045 0.000 1.387 18 I CB 1.167 39.197 38.000 0.051 0.000 1.404 18 I HN 0.743 nan 8.210 nan 0.000 0.528 19 Q N 5.373 125.203 119.800 0.051 0.000 2.354 19 Q HA 0.048 4.386 4.340 -0.003 0.000 0.203 19 Q C 0.206 176.223 176.000 0.029 0.000 0.933 19 Q CA 0.614 56.441 55.803 0.040 0.000 0.901 19 Q CB 0.733 29.499 28.738 0.047 0.000 1.007 19 Q HN 0.813 nan 8.270 nan 0.000 0.495 20 E N -1.371 118.848 120.200 0.031 0.000 2.409 20 E HA 0.505 4.853 4.350 -0.003 0.000 0.280 20 E C -1.366 175.230 176.600 -0.006 0.000 1.079 20 E CA -0.688 55.719 56.400 0.011 0.000 0.840 20 E CB 1.038 30.739 29.700 0.003 0.000 1.309 20 E HN -0.235 nan 8.360 nan 0.000 0.447 21 S N 1.382 117.049 115.700 -0.054 0.000 2.779 21 S HA 0.403 4.871 4.470 -0.003 0.000 0.293 21 S C -0.746 173.769 174.600 -0.141 0.000 1.150 21 S CA -0.730 57.361 58.200 -0.181 0.000 1.057 21 S CB 0.523 63.578 63.200 -0.241 0.000 1.021 21 S HN 0.396 nan 8.310 nan 0.000 0.485 22 I N 3.543 124.034 120.570 -0.132 0.000 2.339 22 I HA 0.355 4.523 4.170 -0.003 0.000 0.290 22 I C -0.153 175.914 176.117 -0.083 0.000 0.994 22 I CA -0.881 60.372 61.300 -0.079 0.000 1.191 22 I CB 1.168 39.142 38.000 -0.044 0.000 1.343 22 I HN 0.515 nan 8.210 nan 0.000 0.458 23 L N 8.111 129.298 121.223 -0.060 0.000 2.367 23 L HA 0.445 4.783 4.340 -0.003 0.000 0.275 23 L C -0.491 176.355 176.870 -0.040 0.000 1.129 23 L CA 0.682 55.493 54.840 -0.049 0.000 0.839 23 L CB 0.483 42.523 42.059 -0.032 0.000 1.133 23 L HN 0.561 nan 8.230 nan 0.000 0.453 24 M N 4.540 124.114 119.600 -0.044 0.000 2.550 24 M HA 0.377 4.855 4.480 -0.003 0.000 0.292 24 M C -1.226 175.039 176.300 -0.058 0.000 1.221 24 M CA -0.890 54.385 55.300 -0.040 0.000 0.873 24 M CB 2.147 34.731 32.600 -0.027 0.000 1.727 24 M HN 0.375 nan 8.290 nan 0.000 0.459 25 L N 3.894 125.086 121.223 -0.051 0.000 2.395 25 L HA 0.288 4.626 4.340 -0.003 0.000 0.269 25 L C -1.318 175.504 176.870 -0.079 0.000 1.133 25 L CA -1.078 53.725 54.840 -0.062 0.000 0.812 25 L CB 0.064 42.097 42.059 -0.043 0.000 1.125 25 L HN 0.473 nan 8.230 nan 0.000 0.452 26 P HA -0.275 nan 4.420 nan 0.000 0.219 26 P C 0.807 178.063 177.300 -0.072 0.000 1.161 26 P CA 1.814 64.835 63.100 -0.132 0.000 0.909 26 P CB 0.083 31.709 31.700 -0.124 0.000 0.793 27 E N 0.425 120.601 120.200 -0.040 0.000 2.274 27 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 27 E C 2.046 178.645 176.600 -0.001 0.000 0.996 27 E CA 0.888 57.280 56.400 -0.012 0.000 0.840 27 E CB -0.912 28.784 29.700 -0.008 0.000 0.772 27 E HN 0.436 nan 8.360 nan 0.000 0.491 28 E N 1.165 121.358 120.200 -0.011 0.000 2.072 28 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 28 E C 2.062 178.671 176.600 0.015 0.000 0.985 28 E CA 1.149 57.549 56.400 -0.001 0.000 0.801 28 E CB 0.240 29.933 29.700 -0.011 0.000 0.750 28 E HN 0.117 nan 8.360 nan 0.000 0.452 29 V N 1.349 121.267 119.914 0.007 0.000 2.379 29 V HA -0.198 3.920 4.120 -0.003 0.000 0.245 29 V C 2.407 178.565 176.094 0.105 0.000 1.044 29 V CA 1.969 64.299 62.300 0.049 0.000 1.036 29 V CB -0.489 31.322 31.823 -0.020 0.000 0.664 29 V HN 0.373 nan 8.190 nan 0.000 0.453 30 E N 0.292 120.538 120.200 0.077 0.000 2.049 30 E HA -0.292 4.056 4.350 -0.003 0.000 0.198 30 E C 2.151 178.802 176.600 0.085 0.000 1.007 30 E CA 1.619 58.082 56.400 0.104 0.000 0.809 30 E CB -0.106 29.632 29.700 0.064 0.000 0.749 30 E HN 0.520 nan 8.360 nan 0.000 0.450 31 E N -0.017 120.217 120.200 0.056 0.000 2.219 31 E HA -0.162 4.186 4.350 -0.003 0.000 0.198 31 E C 2.091 178.721 176.600 0.050 0.000 0.998 31 E CA 1.000 57.426 56.400 0.044 0.000 0.818 31 E CB 0.057 29.775 29.700 0.030 0.000 0.741 31 E HN 0.265 nan 8.360 nan 0.000 0.477 32 V N 0.412 120.366 119.914 0.065 0.000 2.581 32 V HA -0.077 4.042 4.120 -0.003 0.000 0.240 32 V C 2.172 178.312 176.094 0.077 0.000 1.054 32 V CA 0.504 62.844 62.300 0.066 0.000 1.076 32 V CB -0.064 31.801 31.823 0.069 0.000 0.748 32 V HN 0.133 nan 8.190 nan 0.000 0.474 33 I N 0.750 121.392 120.570 0.120 0.000 2.500 33 I HA 0.097 4.265 4.170 -0.003 0.000 0.252 33 I C 2.124 178.288 176.117 0.077 0.000 1.142 33 I CA 1.768 63.138 61.300 0.118 0.000 1.451 33 I CB -1.161 36.987 38.000 0.247 0.000 1.093 33 I HN 0.554 nan 8.210 nan 0.000 0.430 34 G N 1.141 109.997 108.800 0.093 0.000 2.258 34 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.233 34 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.233 34 G C 0.448 175.398 174.900 0.084 0.000 1.006 34 G CA 0.199 45.339 45.100 0.065 0.000 0.620 34 G HN 0.464 nan 8.290 nan 0.000 0.511 35 N N 0.248 119.031 118.700 0.138 0.000 2.399 35 N HA 0.387 5.126 4.740 -0.003 0.000 0.280 35 N C -0.615 175.094 175.510 0.332 0.000 1.008 35 N CA -0.541 52.621 53.050 0.186 0.000 0.894 35 N CB 1.123 39.692 38.487 0.137 0.000 1.273 35 N HN 0.218 nan 8.380 nan 0.000 0.486 36 K N 4.933 125.465 120.400 0.219 0.000 2.338 36 K HA 0.226 4.544 4.320 -0.003 0.000 0.290 36 K C -2.056 174.624 176.600 0.134 0.000 1.069 36 K CA -1.291 55.087 56.287 0.153 0.000 0.941 36 K CB 0.620 33.160 32.500 0.067 0.000 1.023 36 K HN 0.429 nan 8.250 nan 0.000 0.477 37 P HA -0.021 nan 4.420 nan 0.000 0.272 37 P C -0.082 177.060 177.300 -0.264 0.000 1.230 37 P CA -0.002 62.792 63.100 -0.510 0.000 0.788 37 P CB 1.006 31.894 31.700 -1.353 0.000 0.949 38 E N 0.241 120.311 120.200 -0.218 0.000 2.299 38 E HA -0.017 4.332 4.350 -0.003 0.000 0.193 38 E C 0.496 177.011 176.600 -0.142 0.000 0.998 38 E CA 0.502 56.830 56.400 -0.120 0.000 0.851 38 E CB 0.480 30.147 29.700 -0.055 0.000 0.795 38 E HN 0.399 nan 8.360 nan 0.000 0.492 39 S N -0.391 115.182 115.700 -0.211 0.000 2.745 39 S HA 0.265 4.733 4.470 -0.003 0.000 0.306 39 S C -1.194 173.282 174.600 -0.206 0.000 1.137 39 S CA -0.821 57.276 58.200 -0.171 0.000 0.900 39 S CB 1.226 64.345 63.200 -0.135 0.000 1.176 39 S HN -0.056 nan 8.310 nan 0.000 0.520 40 D N 1.907 122.222 120.400 -0.142 0.000 2.425 40 D HA 0.271 4.909 4.640 -0.003 0.000 0.247 40 D C -0.307 175.915 176.300 -0.130 0.000 1.147 40 D CA 0.319 54.245 54.000 -0.124 0.000 0.879 40 D CB 0.229 40.983 40.800 -0.077 0.000 1.179 40 D HN 0.297 nan 8.370 nan 0.000 0.456 41 I N 2.942 123.428 120.570 -0.140 0.000 2.359 41 I HA 0.224 4.392 4.170 -0.003 0.000 0.294 41 I C 0.233 176.327 176.117 -0.039 0.000 0.987 41 I CA -0.588 60.652 61.300 -0.102 0.000 1.225 41 I CB 1.081 38.991 38.000 -0.151 0.000 1.366 41 I HN 0.181 nan 8.210 nan 0.000 0.466 42 L N 6.495 127.720 121.223 0.003 0.000 2.262 42 L HA 0.333 4.671 4.340 -0.003 0.000 0.288 42 L C -0.270 176.489 176.870 -0.185 0.000 1.035 42 L CA -0.665 54.103 54.840 -0.120 0.000 0.820 42 L CB 1.413 43.405 42.059 -0.112 0.000 1.204 42 L HN 0.262 nan 8.230 nan 0.000 0.424 43 V N 3.243 123.058 119.914 -0.164 0.000 2.313 43 V HA 0.087 4.205 4.120 -0.003 0.000 0.252 43 V C -0.148 175.864 176.094 -0.136 0.000 1.112 43 V CA -0.638 61.627 62.300 -0.060 0.000 0.984 43 V CB -0.493 31.331 31.823 0.000 0.000 1.157 43 V HN 0.556 nan 8.190 nan 0.000 0.493 44 H N 2.142 121.236 119.070 0.040 0.000 2.864 44 H HA 0.437 4.991 4.556 -0.004 0.000 0.281 44 H C 0.474 175.818 175.328 0.027 0.000 1.093 44 H CA 0.067 56.126 56.048 0.018 0.000 1.453 44 H CB 0.411 30.171 29.762 -0.003 0.000 1.462 44 H HN 0.561 nan 8.280 nan 0.000 0.480 45 T N 2.467 117.082 114.554 0.102 0.000 2.823 45 T HA 0.746 5.094 4.350 -0.003 0.000 0.279 45 T C -0.097 174.656 174.700 0.088 0.000 0.998 45 T CA -0.819 61.334 62.100 0.088 0.000 0.994 45 T CB 1.543 70.451 68.868 0.067 0.000 0.960 45 T HN 0.696 nan 8.240 nan 0.000 0.448 46 A N 2.370 125.245 122.820 0.091 0.000 2.454 46 A HA 0.765 5.083 4.320 -0.003 0.000 0.302 46 A C -1.902 175.762 177.584 0.132 0.000 1.079 46 A CA -0.800 51.292 52.037 0.091 0.000 0.731 46 A CB 1.384 20.415 19.000 0.051 0.000 1.299 46 A HN 0.823 nan 8.150 nan 0.000 0.413 47 Y N 1.269 121.576 120.300 0.011 0.000 2.328 47 Y HA 0.503 5.051 4.550 -0.003 0.000 0.336 47 Y C -0.694 175.210 175.900 0.006 0.000 0.960 47 Y CA -0.940 57.165 58.100 0.009 0.000 1.134 47 Y CB 1.466 39.931 38.460 0.008 0.000 1.166 47 Y HN 0.654 nan 8.280 nan 0.000 0.464 48 D N 4.801 124.791 120.400 -0.683 0.000 2.380 48 D HA 0.101 4.739 4.640 -0.003 0.000 0.230 48 D C 0.520 176.309 176.300 -0.852 0.000 1.154 48 D CA -0.107 53.564 54.000 -0.548 0.000 0.859 48 D CB 1.049 41.665 40.800 -0.305 0.000 1.045 48 D HN 0.745 nan 8.370 nan 0.000 0.495 49 E N 1.211 121.102 120.200 -0.515 0.000 2.072 49 E HA -0.143 4.205 4.350 -0.003 0.000 0.191 49 E C 1.822 178.335 176.600 -0.145 0.000 0.985 49 E CA 0.876 57.144 56.400 -0.221 0.000 0.801 49 E CB -0.431 29.288 29.700 0.032 0.000 0.750 49 E HN 0.268 nan 8.360 nan 0.000 0.452 50 S N 0.489 116.109 115.700 -0.133 0.000 2.368 50 S HA -0.214 4.254 4.470 -0.003 0.000 0.226 50 S C 2.103 176.653 174.600 -0.083 0.000 1.044 50 S CA 2.181 60.332 58.200 -0.083 0.000 1.062 50 S CB -0.876 62.279 63.200 -0.074 0.000 0.931 50 S HN 0.695 nan 8.310 nan 0.000 0.440 51 T N -1.877 112.602 114.554 -0.125 0.000 3.060 51 T HA 0.169 4.517 4.350 -0.003 0.000 0.249 51 T C 0.441 175.086 174.700 -0.091 0.000 1.079 51 T CA 0.523 62.567 62.100 -0.093 0.000 1.013 51 T CB -0.146 68.669 68.868 -0.088 0.000 0.975 51 T HN 0.334 nan 8.240 nan 0.000 0.518 52 D N 1.450 121.751 120.400 -0.165 0.000 2.835 52 D HA -0.131 4.508 4.640 -0.003 0.000 0.230 52 D C -0.803 175.484 176.300 -0.022 0.000 1.130 52 D CA 0.625 54.593 54.000 -0.054 0.000 0.738 52 D CB -0.908 39.944 40.800 0.088 0.000 1.090 52 D HN 0.718 nan 8.370 nan 0.000 0.433 53 E N 0.143 120.211 120.200 -0.222 0.000 2.227 53 E HA 0.364 4.713 4.350 -0.003 0.000 0.268 53 E C -0.159 176.416 176.600 -0.042 0.000 0.907 53 E CA -0.879 55.481 56.400 -0.068 0.000 0.786 53 E CB 1.030 30.689 29.700 -0.069 0.000 1.191 53 E HN 0.076 nan 8.360 nan 0.000 0.411 54 N N 1.630 120.399 118.700 0.114 0.000 2.439 54 N HA 0.186 4.924 4.740 -0.003 0.000 0.249 54 N C -1.007 174.547 175.510 0.072 0.000 1.003 54 N CA -0.149 52.998 53.050 0.162 0.000 0.942 54 N CB 1.477 40.065 38.487 0.169 0.000 1.115 54 N HN 0.145 nan 8.380 nan 0.000 0.505 55 V N 3.898 123.843 119.914 0.050 0.000 2.383 55 V HA 0.433 4.552 4.120 -0.003 0.000 0.275 55 V C 0.299 176.427 176.094 0.057 0.000 1.036 55 V CA -0.395 61.924 62.300 0.032 0.000 0.889 55 V CB 0.848 32.674 31.823 0.004 0.000 0.985 55 V HN 0.502 nan 8.190 nan 0.000 0.459 56 M N 6.084 125.721 119.600 0.062 0.000 2.197 56 M HA 0.473 4.951 4.480 -0.003 0.000 0.301 56 M C -1.143 175.218 176.300 0.101 0.000 0.987 56 M CA -0.609 54.744 55.300 0.088 0.000 0.921 56 M CB 2.088 34.740 32.600 0.088 0.000 1.569 56 M HN 0.480 nan 8.290 nan 0.000 0.431 57 L N 5.280 126.583 121.223 0.132 0.000 2.255 57 L HA 0.535 4.873 4.340 -0.003 0.000 0.289 57 L C -1.557 175.470 176.870 0.261 0.000 1.046 57 L CA -0.377 54.544 54.840 0.136 0.000 0.816 57 L CB 0.535 42.627 42.059 0.055 0.000 1.197 57 L HN 0.553 nan 8.230 nan 0.000 0.427 58 L N 5.603 126.978 121.223 0.253 0.000 2.257 58 L HA 0.615 4.953 4.340 -0.003 0.000 0.290 58 L C 0.777 177.861 176.870 0.357 0.000 1.044 58 L CA 0.174 55.213 54.840 0.331 0.000 0.810 58 L CB 1.129 43.432 42.059 0.408 0.000 1.193 58 L HN 0.844 nan 8.230 nan 0.000 0.425 59 T N -1.027 113.745 114.554 0.363 0.000 2.807 59 T HA 0.770 5.118 4.350 -0.003 0.000 0.277 59 T C 0.251 175.089 174.700 0.230 0.000 1.006 59 T CA -0.490 61.798 62.100 0.313 0.000 1.006 59 T CB 1.320 70.383 68.868 0.324 0.000 1.274 59 T HN 0.474 nan 8.240 nan 0.000 0.569 60 S N 0.076 115.884 115.700 0.180 0.000 2.669 60 S HA 0.418 4.886 4.470 -0.003 0.000 0.270 60 S C -0.087 174.573 174.600 0.100 0.000 1.225 60 S CA -0.737 57.500 58.200 0.061 0.000 0.991 60 S CB 0.321 63.527 63.200 0.010 0.000 0.987 60 S HN 0.831 nan 8.310 nan 0.000 0.552 61 D N 0.578 120.981 120.400 0.004 0.000 2.378 61 D HA 0.391 5.029 4.640 -0.003 0.000 0.238 61 D C 0.498 176.694 176.300 -0.174 0.000 1.180 61 D CA 0.250 54.245 54.000 -0.008 0.000 0.895 61 D CB 0.648 41.422 40.800 -0.043 0.000 1.192 61 D HN 0.841 nan 8.370 nan 0.000 0.438 62 A N 2.559 125.259 122.820 -0.199 0.000 2.507 62 A HA 0.250 4.568 4.320 -0.003 0.000 0.235 62 A C -1.534 175.801 177.584 -0.415 0.000 1.070 62 A CA -0.502 51.163 52.037 -0.621 0.000 0.768 62 A CB -0.023 18.916 19.000 -0.101 0.000 1.011 62 A HN 0.635 nan 8.150 nan 0.000 0.502 63 P HA 0.109 nan 4.420 nan 0.000 0.280 63 P C 0.413 177.282 177.300 -0.718 0.000 1.431 63 P CA 0.284 62.960 63.100 -0.707 0.000 1.058 63 P CB 0.345 31.911 31.700 -0.223 0.000 1.521 64 E N 0.183 120.060 120.200 -0.539 0.000 2.051 64 E HA -0.176 4.173 4.350 -0.003 0.000 0.189 64 E C -0.207 176.340 176.600 -0.088 0.000 0.979 64 E CA 0.339 56.602 56.400 -0.228 0.000 0.803 64 E CB -1.000 28.630 29.700 -0.118 0.000 0.761 64 E HN -0.030 nan 8.360 nan 0.000 0.451 65 Y N 1.295 121.617 120.300 0.036 0.000 3.125 65 Y HA -0.231 4.318 4.550 -0.001 0.000 0.200 65 Y C -0.649 175.277 175.900 0.042 0.000 1.373 65 Y CA 0.710 58.840 58.100 0.049 0.000 1.180 65 Y CB -2.488 35.989 38.460 0.028 0.000 1.381 65 Y HN 0.274 nan 8.280 nan 0.000 0.501 66 K N 0.387 120.875 120.400 0.147 0.000 2.349 66 K HA 0.515 4.833 4.320 -0.003 0.000 0.288 66 K C -2.761 173.937 176.600 0.164 0.000 1.058 66 K CA -1.607 54.755 56.287 0.125 0.000 0.953 66 K CB 0.963 33.516 32.500 0.088 0.000 0.997 66 K HN -0.039 nan 8.250 nan 0.000 0.477 67 P HA -0.108 nan 4.420 nan 0.000 0.264 67 P C -0.885 176.559 177.300 0.241 0.000 1.183 67 P CA -0.091 63.106 63.100 0.163 0.000 0.763 67 P CB 0.313 32.067 31.700 0.090 0.000 0.807 68 W N 4.420 125.748 121.300 0.046 0.000 3.231 68 W HA 0.558 5.216 4.660 -0.002 0.000 0.234 68 W C -0.720 175.818 176.519 0.032 0.000 1.099 68 W CA 0.826 58.194 57.345 0.038 0.000 1.467 68 W CB 0.626 30.113 29.460 0.045 0.000 0.800 68 W HN 0.440 nan 8.180 nan 0.000 0.739 69 A N 1.027 123.865 122.820 0.029 0.000 2.599 69 A HA 0.551 4.869 4.320 -0.003 0.000 0.294 69 A C -2.561 175.019 177.584 -0.007 0.000 1.055 69 A CA -0.572 51.373 52.037 -0.154 0.000 0.683 69 A CB 0.808 19.551 19.000 -0.429 0.000 1.278 69 A HN 0.259 nan 8.150 nan 0.000 0.412 70 L N 1.589 122.786 121.223 -0.043 0.000 2.325 70 L HA 0.759 5.097 4.340 -0.003 0.000 0.281 70 L C -1.241 175.623 176.870 -0.011 0.000 1.004 70 L CA -0.375 54.464 54.840 -0.003 0.000 0.823 70 L CB 1.736 43.788 42.059 -0.013 0.000 1.236 70 L HN 0.549 nan 8.230 nan 0.000 0.415 71 V N 6.182 126.108 119.914 0.019 0.000 2.448 71 V HA 0.541 4.659 4.120 -0.003 0.000 0.295 71 V C -0.238 175.869 176.094 0.022 0.000 1.025 71 V CA -0.583 61.727 62.300 0.017 0.000 0.859 71 V CB 1.724 33.570 31.823 0.039 0.000 0.988 71 V HN 0.496 nan 8.190 nan 0.000 0.431 72 I N 4.396 124.973 120.570 0.012 0.000 2.406 72 I HA 0.484 4.652 4.170 -0.003 0.000 0.290 72 I C -0.196 175.932 176.117 0.019 0.000 0.999 72 I CA -0.314 60.993 61.300 0.012 0.000 1.124 72 I CB 1.679 39.678 38.000 -0.002 0.000 1.289 72 I HN 0.716 nan 8.210 nan 0.000 0.441 73 Q N 4.941 124.760 119.800 0.032 0.000 2.333 73 Q HA 0.373 4.711 4.340 -0.003 0.000 0.267 73 Q C -1.175 174.851 176.000 0.043 0.000 1.012 73 Q CA -0.689 55.137 55.803 0.038 0.000 0.824 73 Q CB 2.258 31.027 28.738 0.051 0.000 1.290 73 Q HN 0.744 nan 8.270 nan 0.000 0.449 74 D N 0.889 121.309 120.400 0.034 0.000 2.437 74 D HA 0.239 4.877 4.640 -0.003 0.000 0.259 74 D C 0.485 176.814 176.300 0.047 0.000 1.118 74 D CA -0.582 53.439 54.000 0.034 0.000 1.017 74 D CB 0.813 41.625 40.800 0.019 0.000 1.120 74 D HN 0.359 nan 8.370 nan 0.000 0.541 75 S N -0.393 115.336 115.700 0.049 0.000 2.374 75 S HA -0.254 4.214 4.470 -0.003 0.000 0.227 75 S C 1.266 175.887 174.600 0.035 0.000 1.037 75 S CA 1.740 59.971 58.200 0.051 0.000 1.024 75 S CB -1.044 62.185 63.200 0.047 0.000 0.861 75 S HN 0.772 nan 8.310 nan 0.000 0.456 76 N N 0.851 119.567 118.700 0.026 0.000 2.567 76 N HA 0.238 4.976 4.740 -0.003 0.000 0.195 76 N C 0.863 176.385 175.510 0.019 0.000 1.242 76 N CA 0.607 53.669 53.050 0.020 0.000 0.884 76 N CB -0.383 38.113 38.487 0.015 0.000 1.007 76 N HN 0.353 nan 8.380 nan 0.000 0.450 77 G N -0.602 108.213 108.800 0.025 0.000 2.160 77 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.251 77 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.251 77 G C -0.442 174.471 174.900 0.021 0.000 1.008 77 G CA 0.100 45.215 45.100 0.024 0.000 0.724 77 G HN 0.523 nan 8.290 nan 0.000 0.514 78 E N 0.440 120.652 120.200 0.020 0.000 2.197 78 E HA 0.493 4.841 4.350 -0.003 0.000 0.281 78 E C 0.086 176.696 176.600 0.017 0.000 0.995 78 E CA -0.679 55.731 56.400 0.016 0.000 0.808 78 E CB 0.433 30.140 29.700 0.011 0.000 1.093 78 E HN 0.227 nan 8.360 nan 0.000 0.394 79 N N 3.122 121.832 118.700 0.016 0.000 2.455 79 N HA 0.231 4.969 4.740 -0.003 0.000 0.280 79 N C -1.015 174.498 175.510 0.006 0.000 1.055 79 N CA -0.243 52.816 53.050 0.016 0.000 0.961 79 N CB 1.091 39.590 38.487 0.021 0.000 1.121 79 N HN 0.275 nan 8.380 nan 0.000 0.476 80 K N 2.799 123.200 120.400 0.002 0.000 2.478 80 K HA 0.427 4.745 4.320 -0.003 0.000 0.236 80 K C -0.201 176.388 176.600 -0.020 0.000 1.021 80 K CA -0.341 55.940 56.287 -0.009 0.000 1.010 80 K CB 0.935 33.430 32.500 -0.009 0.000 1.331 80 K HN 0.433 nan 8.250 nan 0.000 0.470 81 I N 2.207 122.758 120.570 -0.031 0.000 2.634 81 I HA 0.098 4.266 4.170 -0.003 0.000 0.284 81 I C 0.535 176.606 176.117 -0.076 0.000 1.124 81 I CA 0.065 61.330 61.300 -0.059 0.000 1.417 81 I CB 0.438 38.392 38.000 -0.077 0.000 1.396 81 I HN 0.273 nan 8.210 nan 0.000 0.571 82 K N 7.765 128.105 120.400 -0.099 0.000 2.764 82 K HA 0.253 4.571 4.320 -0.003 0.000 0.239 82 K C -1.061 175.454 176.600 -0.142 0.000 1.048 82 K CA -0.645 55.583 56.287 -0.099 0.000 1.057 82 K CB 0.836 33.298 32.500 -0.063 0.000 1.251 82 K HN 0.489 nan 8.250 nan 0.000 0.524 83 M N 4.050 123.533 119.600 -0.196 0.000 2.250 83 M HA 0.168 4.646 4.480 -0.003 0.000 0.337 83 M C 0.521 176.719 176.300 -0.170 0.000 1.161 83 M CA 0.321 55.458 55.300 -0.273 0.000 1.088 83 M CB -0.332 32.086 32.600 -0.303 0.000 1.639 83 M HN 0.388 nan 8.290 nan 0.000 0.447 84 L N 0.000 121.127 121.223 -0.161 0.000 2.949 84 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 84 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 84 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502