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 3oeh_1_H DATA FIRST_RESID 11 DATA SEQUENCE KLQFALPHET LYSXXEVTQV NLPAKSGRIG VLANHVPTVE QLLPGVVEVM DATA SEQUENCE EGSNSKKFFI SGGFATVQPD SQLCVTAIEA XXXXXXXXEN IKNLLAEAKK DATA SEQUENCE NVSSSDAREA AEAAIQVEVL ENLQSV 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.596 176.600 -0.006 0.000 0.988 11 K CA 0.000 56.293 56.287 0.009 0.000 0.838 11 K CB 0.000 32.512 32.500 0.021 0.000 1.064 12 L N 1.014 122.232 121.223 -0.008 0.000 2.325 12 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 12 L C 0.119 177.006 176.870 0.028 0.000 1.023 12 L CA -0.210 54.603 54.840 -0.045 0.000 0.811 12 L CB 2.180 44.134 42.059 -0.175 0.000 1.249 12 L HN 0.764 nan 8.230 nan 0.000 0.431 13 Q N 4.309 124.116 119.800 0.013 0.000 2.700 13 Q HA 0.268 4.608 4.340 -0.000 0.000 0.249 13 Q C -1.595 174.457 176.000 0.086 0.000 1.033 13 Q CA -0.498 55.344 55.803 0.064 0.000 0.804 13 Q CB 0.825 29.582 28.738 0.033 0.000 1.164 13 Q HN 0.568 nan 8.270 nan 0.000 0.500 14 F N 1.862 121.808 119.950 -0.006 0.000 2.424 14 F HA 0.561 5.088 4.527 -0.000 0.000 0.356 14 F C -0.305 175.467 175.800 -0.047 0.000 1.110 14 F CA -1.043 56.927 58.000 -0.051 0.000 1.161 14 F CB 0.794 39.761 39.000 -0.054 0.000 1.115 14 F HN 0.392 nan 8.300 nan 0.000 0.507 15 A N 7.224 130.268 122.820 0.373 0.000 2.455 15 A HA 0.795 5.115 4.320 -0.000 0.000 0.300 15 A C -1.708 175.924 177.584 0.080 0.000 1.040 15 A CA -0.642 51.476 52.037 0.136 0.000 0.697 15 A CB 1.159 20.199 19.000 0.066 0.000 1.265 15 A HN 0.712 nan 8.150 nan 0.000 0.407 16 L N 2.629 123.816 121.223 -0.060 0.000 2.323 16 L HA 0.602 4.942 4.340 -0.000 0.000 0.265 16 L C -1.470 175.299 176.870 -0.167 0.000 1.012 16 L CA -2.073 52.670 54.840 -0.162 0.000 0.820 16 L CB 2.035 43.864 42.059 -0.384 0.000 1.334 16 L HN 0.538 nan 8.230 nan 0.000 0.427 17 P HA -0.129 nan 4.420 nan 0.000 0.219 17 P C 0.859 178.146 177.300 -0.022 0.000 1.150 17 P CA 1.568 64.638 63.100 -0.051 0.000 0.814 17 P CB 0.041 31.750 31.700 0.014 0.000 0.787 18 H N -0.890 118.187 119.070 0.012 0.000 2.344 18 H HA 0.241 4.796 4.556 -0.000 0.000 0.307 18 H C 0.990 176.316 175.328 -0.003 0.000 1.057 18 H CA 0.155 56.207 56.048 0.006 0.000 1.373 18 H CB -0.687 29.081 29.762 0.010 0.000 1.421 18 H HN 0.109 nan 8.280 nan 0.000 0.532 19 E N 0.718 120.814 120.200 -0.172 0.000 2.235 19 E HA 0.319 4.669 4.350 -0.000 0.000 0.265 19 E C -0.891 175.624 176.600 -0.142 0.000 0.940 19 E CA -0.952 55.404 56.400 -0.072 0.000 0.819 19 E CB 1.935 31.642 29.700 0.012 0.000 1.206 19 E HN 0.265 nan 8.360 nan 0.000 0.409 20 T N 3.906 118.401 114.554 -0.098 0.000 2.934 20 T HA 0.318 4.668 4.350 -0.000 0.000 0.328 20 T C 0.578 175.203 174.700 -0.126 0.000 1.068 20 T CA -0.542 61.501 62.100 -0.095 0.000 1.018 20 T CB 0.006 68.847 68.868 -0.045 0.000 1.009 20 T HN 0.547 nan 8.240 nan 0.000 0.471 21 L N 3.485 124.581 121.223 -0.211 0.000 2.068 21 L HA 0.171 4.511 4.340 -0.000 0.000 0.204 21 L C 1.421 178.149 176.870 -0.236 0.000 1.076 21 L CA 0.995 55.638 54.840 -0.328 0.000 0.753 21 L CB -0.149 41.422 42.059 -0.815 0.000 0.910 21 L HN 0.641 nan 8.230 nan 0.000 0.439 22 Y N -1.705 118.546 120.300 -0.083 0.000 2.452 22 Y HA 0.198 4.748 4.550 -0.000 0.000 0.262 22 Y C 1.307 177.221 175.900 0.024 0.000 1.089 22 Y CA 0.317 58.422 58.100 0.008 0.000 1.262 22 Y CB 0.831 39.344 38.460 0.089 0.000 1.236 22 Y HN 0.120 nan 8.280 nan 0.000 0.512 27 V N 2.259 122.190 119.914 0.030 0.000 2.924 27 V HA 0.618 4.738 4.120 -0.000 0.000 0.300 27 V C 1.220 177.309 176.094 -0.008 0.000 1.227 27 V CA 0.261 62.562 62.300 0.001 0.000 0.954 27 V CB 2.343 34.121 31.823 -0.074 0.000 1.055 27 V HN 1.327 nan 8.190 nan 0.000 0.429 28 T N 1.268 115.820 114.554 -0.003 0.000 2.939 28 T HA 0.189 4.539 4.350 -0.000 0.000 0.254 28 T C 0.498 175.188 174.700 -0.018 0.000 1.041 28 T CA 0.675 62.773 62.100 -0.003 0.000 1.142 28 T CB 0.360 69.233 68.868 0.008 0.000 0.874 28 T HN 0.566 nan 8.240 nan 0.000 0.452 29 Q N -0.150 119.632 119.800 -0.029 0.000 2.377 29 Q HA 0.595 4.935 4.340 -0.000 0.000 0.279 29 Q C -2.418 173.543 176.000 -0.066 0.000 1.049 29 Q CA -0.838 54.938 55.803 -0.044 0.000 0.825 29 Q CB 2.796 31.518 28.738 -0.026 0.000 1.401 29 Q HN 0.225 nan 8.270 nan 0.000 0.404 30 V N 2.459 122.316 119.914 -0.094 0.000 2.623 30 V HA 0.450 4.570 4.120 -0.000 0.000 0.304 30 V C -1.204 174.827 176.094 -0.105 0.000 1.054 30 V CA -0.991 61.244 62.300 -0.108 0.000 0.882 30 V CB 1.952 33.675 31.823 -0.168 0.000 1.002 30 V HN 0.767 nan 8.190 nan 0.000 0.424 31 N N 4.563 123.222 118.700 -0.067 0.000 2.425 31 N HA 0.746 5.486 4.740 -0.000 0.000 0.268 31 N C -1.029 174.439 175.510 -0.071 0.000 0.991 31 N CA -0.385 52.628 53.050 -0.062 0.000 0.931 31 N CB 1.440 39.912 38.487 -0.025 0.000 1.130 31 N HN 0.589 nan 8.380 nan 0.000 0.493 32 L N 2.356 123.518 121.223 -0.102 0.000 2.333 32 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 32 L C -2.268 174.544 176.870 -0.096 0.000 1.010 32 L CA -2.163 52.605 54.840 -0.120 0.000 0.818 32 L CB 2.184 44.142 42.059 -0.168 0.000 1.306 32 L HN 0.345 nan 8.230 nan 0.000 0.430 33 P HA 0.286 nan 4.420 nan 0.000 0.284 33 P C -0.669 176.565 177.300 -0.111 0.000 1.432 33 P CA -0.162 62.884 63.100 -0.089 0.000 0.929 33 P CB 1.473 33.119 31.700 -0.089 0.000 1.158 34 A N 5.701 128.461 122.820 -0.099 0.000 3.176 34 A HA 0.258 4.578 4.320 -0.000 0.000 0.182 34 A C 1.767 179.287 177.584 -0.106 0.000 2.036 34 A CA -0.045 51.925 52.037 -0.112 0.000 0.938 34 A CB -0.081 18.866 19.000 -0.089 0.000 1.909 34 A HN 0.413 nan 8.150 nan 0.000 0.760 35 K N -0.705 119.639 120.400 -0.094 0.000 2.103 35 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 35 K C 1.085 177.651 176.600 -0.057 0.000 1.048 35 K CA 2.515 58.754 56.287 -0.080 0.000 0.930 35 K CB -0.357 32.106 32.500 -0.061 0.000 0.716 35 K HN 0.392 nan 8.250 nan 0.000 0.444 36 S N -1.234 114.438 115.700 -0.047 0.000 3.324 36 S HA 0.151 4.621 4.470 -0.000 0.000 0.229 36 S C 0.317 174.899 174.600 -0.030 0.000 1.043 36 S CA 0.063 58.243 58.200 -0.034 0.000 1.107 36 S CB -0.070 63.116 63.200 -0.023 0.000 1.057 36 S HN 0.570 nan 8.310 nan 0.000 0.418 37 G N 3.146 111.929 108.800 -0.028 0.000 2.367 37 G HA2 0.299 4.259 3.960 -0.000 0.000 0.282 37 G HA3 0.299 4.259 3.960 -0.000 0.000 0.282 37 G C -0.291 174.588 174.900 -0.033 0.000 1.140 37 G CA -0.049 45.036 45.100 -0.024 0.000 1.088 37 G HN 0.330 nan 8.290 nan 0.000 0.431 38 R N 2.423 122.905 120.500 -0.030 0.000 2.446 38 R HA 0.043 4.383 4.340 -0.000 0.000 0.325 38 R C 0.062 176.337 176.300 -0.043 0.000 0.997 38 R CA -0.062 56.015 56.100 -0.038 0.000 1.010 38 R CB 0.561 30.847 30.300 -0.023 0.000 0.946 38 R HN 0.355 nan 8.270 nan 0.000 0.422 39 I N 1.965 122.496 120.570 -0.065 0.000 2.385 39 I HA 0.223 4.393 4.170 -0.000 0.000 0.294 39 I C 0.375 176.429 176.117 -0.106 0.000 0.988 39 I CA -0.072 61.180 61.300 -0.080 0.000 1.265 39 I CB 1.778 39.720 38.000 -0.096 0.000 1.388 39 I HN 0.653 nan 8.210 nan 0.000 0.480 40 G N 7.145 115.888 108.800 -0.096 0.000 2.741 40 G HA2 0.403 4.363 3.960 -0.000 0.000 0.336 40 G HA3 0.403 4.363 3.960 -0.000 0.000 0.336 40 G C -0.425 174.379 174.900 -0.160 0.000 1.022 40 G CA -0.300 44.740 45.100 -0.100 0.000 1.193 40 G HN 0.421 nan 8.290 nan 0.000 0.455 41 V N 4.572 124.335 119.914 -0.251 0.000 2.425 41 V HA 0.043 4.163 4.120 -0.000 0.000 0.276 41 V C 0.891 176.894 176.094 -0.152 0.000 1.017 41 V CA 0.230 62.312 62.300 -0.362 0.000 1.062 41 V CB -0.247 31.353 31.823 -0.372 0.000 0.997 41 V HN 0.475 nan 8.190 nan 0.000 0.476 42 L N 4.331 125.520 121.223 -0.056 0.000 2.490 42 L HA 0.412 4.752 4.340 -0.000 0.000 0.245 42 L C 1.844 178.727 176.870 0.021 0.000 1.185 42 L CA -0.183 54.659 54.840 0.004 0.000 0.813 42 L CB 0.178 42.262 42.059 0.042 0.000 1.233 42 L HN 0.601 nan 8.230 nan 0.000 0.489 43 A N 0.128 122.959 122.820 0.018 0.000 2.178 43 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 43 A C 0.960 178.562 177.584 0.030 0.000 1.157 43 A CA 1.387 53.434 52.037 0.016 0.000 0.689 43 A CB -0.636 18.371 19.000 0.011 0.000 0.787 43 A HN 0.733 nan 8.150 nan 0.000 0.465 44 N N -0.911 117.818 118.700 0.050 0.000 2.646 44 N HA 0.171 4.911 4.740 -0.000 0.000 0.303 44 N C -0.923 174.624 175.510 0.062 0.000 1.921 44 N CA -0.354 52.722 53.050 0.044 0.000 0.872 44 N CB -0.092 38.407 38.487 0.021 0.000 1.327 44 N HN 0.452 nan 8.380 nan 0.000 0.492 45 H N -0.606 118.453 119.070 -0.018 0.000 2.764 45 H HA 0.251 4.807 4.556 -0.000 0.000 0.341 45 H C 0.039 175.357 175.328 -0.017 0.000 1.072 45 H CA 0.253 56.290 56.048 -0.019 0.000 1.444 45 H CB 0.757 30.503 29.762 -0.025 0.000 1.458 45 H HN -0.124 nan 8.280 nan 0.000 0.572 46 V N 7.985 127.645 119.914 -0.424 0.000 2.585 46 V HA 0.087 4.207 4.120 -0.000 0.000 0.296 46 V C -1.848 174.139 176.094 -0.178 0.000 1.035 46 V CA -1.325 60.815 62.300 -0.265 0.000 1.084 46 V CB 0.700 32.368 31.823 -0.259 0.000 0.953 46 V HN 0.888 nan 8.190 nan 0.000 0.483 47 P HA 0.129 nan 4.420 nan 0.000 0.262 47 P C -0.523 176.787 177.300 0.016 0.000 1.182 47 P CA 0.485 63.588 63.100 0.005 0.000 0.761 47 P CB 0.250 31.947 31.700 -0.004 0.000 0.795 48 T N 1.186 115.776 114.554 0.061 0.000 2.896 48 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 48 T C -0.807 173.931 174.700 0.064 0.000 1.108 48 T CA -0.599 61.542 62.100 0.068 0.000 1.004 48 T CB 1.440 70.382 68.868 0.123 0.000 1.159 48 T HN -0.022 nan 8.240 nan 0.000 0.499 49 V N 1.190 121.147 119.914 0.070 0.000 2.443 49 V HA 0.819 4.939 4.120 -0.000 0.000 0.293 49 V C -0.136 176.026 176.094 0.114 0.000 1.021 49 V CA -0.538 61.829 62.300 0.111 0.000 0.848 49 V CB 1.016 32.913 31.823 0.123 0.000 0.998 49 V HN 1.188 nan 8.190 nan 0.000 0.424 50 E N 3.214 123.468 120.200 0.089 0.000 2.293 50 E HA 0.701 5.051 4.350 -0.000 0.000 0.270 50 E C -0.737 175.732 176.600 -0.219 0.000 0.879 50 E CA -0.932 55.448 56.400 -0.034 0.000 0.756 50 E CB 1.740 31.406 29.700 -0.058 0.000 1.208 50 E HN 0.756 nan 8.360 nan 0.000 0.428 51 Q N 0.555 120.059 119.800 -0.492 0.000 2.288 51 Q HA 0.553 4.893 4.340 -0.000 0.000 0.254 51 Q C -0.191 175.528 176.000 -0.468 0.000 0.932 51 Q CA -0.227 55.016 55.803 -0.932 0.000 0.902 51 Q CB 1.193 29.396 28.738 -0.893 0.000 1.203 51 Q HN 0.597 nan 8.270 nan 0.000 0.415 52 L N 2.591 123.568 121.223 -0.409 0.000 2.276 52 L HA 0.458 4.798 4.340 -0.000 0.000 0.286 52 L C 0.431 177.174 176.870 -0.212 0.000 1.061 52 L CA -0.567 54.124 54.840 -0.248 0.000 0.807 52 L CB 0.135 42.075 42.059 -0.199 0.000 1.177 52 L HN 0.574 nan 8.230 nan 0.000 0.429 53 L N 3.792 124.915 121.223 -0.167 0.000 2.482 53 L HA 0.578 4.918 4.340 -0.000 0.000 0.242 53 L C -2.165 174.622 176.870 -0.140 0.000 1.210 53 L CA -1.597 53.166 54.840 -0.129 0.000 0.819 53 L CB -1.010 40.992 42.059 -0.095 0.000 1.203 53 L HN 0.422 nan 8.230 nan 0.000 0.495 54 P HA 0.571 nan 4.420 nan 0.000 0.271 54 P C 0.250 177.378 177.300 -0.286 0.000 1.216 54 P CA 0.941 63.917 63.100 -0.208 0.000 0.776 54 P CB 0.887 32.538 31.700 -0.081 0.000 0.881 55 G N -0.372 108.048 108.800 -0.634 0.000 2.333 55 G HA2 0.431 4.391 3.960 -0.000 0.000 0.288 55 G HA3 0.431 4.391 3.960 -0.000 0.000 0.288 55 G C -1.456 173.182 174.900 -0.437 0.000 1.286 55 G CA -0.187 44.639 45.100 -0.457 0.000 0.865 55 G HN 0.510 nan 8.290 nan 0.000 0.506 56 V N -0.556 119.343 119.914 -0.026 0.000 2.509 56 V HA 0.751 4.871 4.120 -0.000 0.000 0.284 56 V C 0.144 176.294 176.094 0.093 0.000 1.047 56 V CA -0.947 61.424 62.300 0.118 0.000 0.952 56 V CB 1.544 33.487 31.823 0.201 0.000 0.988 56 V HN 0.954 nan 8.190 nan 0.000 0.469 57 V N 5.005 125.040 119.914 0.202 0.000 2.384 57 V HA 0.454 4.574 4.120 -0.000 0.000 0.287 57 V C -0.102 176.192 176.094 0.334 0.000 1.020 57 V CA -0.586 61.833 62.300 0.198 0.000 0.850 57 V CB 1.476 33.397 31.823 0.163 0.000 0.987 57 V HN 1.009 nan 8.190 nan 0.000 0.436 58 E N 4.177 124.487 120.200 0.184 0.000 2.114 58 E HA 0.672 5.022 4.350 -0.000 0.000 0.266 58 E C -0.784 175.894 176.600 0.129 0.000 0.896 58 E CA -0.527 55.981 56.400 0.180 0.000 0.750 58 E CB 1.686 31.442 29.700 0.094 0.000 1.121 58 E HN 0.735 nan 8.360 nan 0.000 0.413 59 V N 4.662 124.698 119.914 0.202 0.000 2.509 59 V HA 0.454 4.574 4.120 -0.000 0.000 0.284 59 V C -0.110 176.032 176.094 0.079 0.000 1.047 59 V CA -0.258 62.074 62.300 0.053 0.000 0.952 59 V CB 1.455 33.221 31.823 -0.095 0.000 0.988 59 V HN 0.690 nan 8.190 nan 0.000 0.469 60 M N 4.558 124.169 119.600 0.018 0.000 2.085 60 M HA 0.426 4.906 4.480 -0.000 0.000 0.309 60 M C 0.043 176.366 176.300 0.037 0.000 0.947 60 M CA -0.144 55.179 55.300 0.038 0.000 0.918 60 M CB 1.513 34.123 32.600 0.017 0.000 1.504 60 M HN 0.978 nan 8.290 nan 0.000 0.420 61 E N 1.990 122.231 120.200 0.069 0.000 2.115 61 E HA 0.220 4.570 4.350 -0.000 0.000 0.213 61 E C 1.470 178.099 176.600 0.048 0.000 0.936 61 E CA 0.502 56.942 56.400 0.068 0.000 0.947 61 E CB 0.182 29.944 29.700 0.103 0.000 1.169 61 E HN 0.846 nan 8.360 nan 0.000 0.497 62 G N -0.103 108.725 108.800 0.048 0.000 2.751 62 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.187 62 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.187 62 G C 1.079 175.997 174.900 0.030 0.000 1.733 62 G CA 0.409 45.530 45.100 0.035 0.000 0.898 62 G HN 0.259 nan 8.290 nan 0.000 0.408 63 S N 0.145 115.862 115.700 0.028 0.000 2.554 63 S HA 0.194 4.664 4.470 -0.000 0.000 0.226 63 S C 0.576 175.193 174.600 0.029 0.000 0.980 63 S CA -0.556 57.659 58.200 0.025 0.000 0.939 63 S CB -0.509 62.702 63.200 0.019 0.000 0.832 63 S HN 0.378 nan 8.310 nan 0.000 0.486 64 N N 1.871 120.594 118.700 0.039 0.000 2.497 64 N HA 0.166 4.906 4.740 -0.000 0.000 0.271 64 N C -1.316 174.229 175.510 0.058 0.000 1.142 64 N CA 0.418 53.496 53.050 0.045 0.000 0.965 64 N CB 0.970 39.491 38.487 0.056 0.000 1.077 64 N HN 0.039 nan 8.380 nan 0.000 0.462 65 S N 1.723 117.452 115.700 0.048 0.000 2.664 65 S HA 0.327 4.797 4.470 -0.000 0.000 0.262 65 S C 0.041 174.665 174.600 0.040 0.000 1.229 65 S CA -0.869 57.363 58.200 0.055 0.000 1.151 65 S CB 0.888 64.111 63.200 0.037 0.000 1.054 65 S HN 0.704 nan 8.310 nan 0.000 0.483 66 K N 1.387 121.832 120.400 0.076 0.000 2.284 66 K HA 0.715 5.035 4.320 -0.000 0.000 0.287 66 K C 0.200 176.749 176.600 -0.085 0.000 1.081 66 K CA -0.615 55.649 56.287 -0.038 0.000 0.910 66 K CB -0.362 32.157 32.500 0.031 0.000 1.088 66 K HN 0.790 nan 8.250 nan 0.000 0.478 67 K N 1.281 121.571 120.400 -0.183 0.000 2.126 67 K HA 0.861 5.181 4.320 -0.000 0.000 0.257 67 K C -0.727 175.657 176.600 -0.359 0.000 1.007 67 K CA -0.132 56.104 56.287 -0.085 0.000 0.928 67 K CB 0.279 32.774 32.500 -0.008 0.000 1.013 67 K HN 0.649 nan 8.250 nan 0.000 0.473 68 F N -0.101 119.948 119.950 0.166 0.000 2.588 68 F HA 0.396 4.924 4.527 0.000 0.000 0.318 68 F C -0.656 175.266 175.800 0.204 0.000 1.155 68 F CA -0.892 57.211 58.000 0.172 0.000 0.967 68 F CB 1.741 40.854 39.000 0.188 0.000 1.236 68 F HN 0.573 nan 8.300 nan 0.000 0.455 69 F N 4.612 124.696 119.950 0.224 0.000 2.412 69 F HA 0.660 5.187 4.527 -0.000 0.000 0.348 69 F C -0.413 175.496 175.800 0.183 0.000 1.102 69 F CA -0.540 57.559 58.000 0.165 0.000 1.196 69 F CB 0.507 39.566 39.000 0.098 0.000 1.144 69 F HN 0.284 nan 8.300 nan 0.000 0.541 70 I N 4.402 124.645 120.570 -0.546 0.000 2.608 70 I HA 0.135 4.305 4.170 -0.000 0.000 0.295 70 I C 0.780 176.725 176.117 -0.287 0.000 1.049 70 I CA -0.327 60.829 61.300 -0.239 0.000 1.063 70 I CB 2.464 40.394 38.000 -0.116 0.000 1.248 70 I HN 0.751 nan 8.210 nan 0.000 0.424 71 S N 3.854 119.516 115.700 -0.063 0.000 2.371 71 S HA 0.270 4.740 4.470 -0.000 0.000 0.224 71 S C 0.822 175.391 174.600 -0.051 0.000 1.029 71 S CA 0.593 58.784 58.200 -0.015 0.000 0.978 71 S CB 0.098 63.330 63.200 0.053 0.000 0.833 71 S HN 1.038 nan 8.310 nan 0.000 0.466 72 G N -1.406 107.363 108.800 -0.053 0.000 2.362 72 G HA2 0.537 4.497 3.960 -0.000 0.000 0.288 72 G HA3 0.537 4.497 3.960 -0.000 0.000 0.288 72 G C -0.196 174.682 174.900 -0.037 0.000 1.305 72 G CA -0.296 44.761 45.100 -0.071 0.000 0.910 72 G HN 1.534 nan 8.290 nan 0.000 0.518 73 G N -1.834 106.930 108.800 -0.061 0.000 2.295 73 G HA2 0.504 4.464 3.960 -0.000 0.000 0.155 73 G HA3 0.504 4.464 3.960 -0.000 0.000 0.155 73 G C -1.625 173.229 174.900 -0.077 0.000 1.307 73 G CA 0.104 45.223 45.100 0.031 0.000 1.140 73 G HN 1.501 nan 8.290 nan 0.000 0.470 74 F N 1.133 121.041 119.950 -0.069 0.000 2.581 74 F HA 0.752 5.280 4.527 0.001 0.000 0.311 74 F C 0.386 176.124 175.800 -0.103 0.000 1.113 74 F CA 0.126 58.082 58.000 -0.072 0.000 0.935 74 F CB 2.541 41.510 39.000 -0.051 0.000 1.232 74 F HN 0.901 nan 8.300 nan 0.000 0.445 75 A N 1.647 124.498 122.820 0.053 0.000 2.330 75 A HA 0.826 5.145 4.320 -0.000 0.000 0.327 75 A C -0.621 176.993 177.584 0.051 0.000 1.155 75 A CA -0.498 51.530 52.037 -0.016 0.000 0.803 75 A CB 1.098 20.032 19.000 -0.111 0.000 1.208 75 A HN 0.732 nan 8.150 nan 0.000 0.477 76 T N -0.779 113.786 114.554 0.018 0.000 2.921 76 T HA 0.586 4.936 4.350 -0.000 0.000 0.297 76 T C -0.841 173.863 174.700 0.007 0.000 1.013 76 T CA -0.555 61.562 62.100 0.030 0.000 0.990 76 T CB 0.923 69.809 68.868 0.030 0.000 1.023 76 T HN 0.624 nan 8.240 nan 0.000 0.447 77 V N 4.465 124.399 119.914 0.033 0.000 2.465 77 V HA 0.398 4.518 4.120 -0.000 0.000 0.279 77 V C 0.308 176.420 176.094 0.031 0.000 1.045 77 V CA -0.745 61.581 62.300 0.042 0.000 0.938 77 V CB 1.279 33.176 31.823 0.123 0.000 0.986 77 V HN 0.868 nan 8.190 nan 0.000 0.467 78 Q N 5.267 125.077 119.800 0.016 0.000 2.249 78 Q HA 0.331 4.670 4.340 -0.000 0.000 0.226 78 Q C -1.592 174.412 176.000 0.007 0.000 0.983 78 Q CA -2.069 53.739 55.803 0.008 0.000 0.930 78 Q CB 0.399 29.138 28.738 0.001 0.000 1.193 78 Q HN 0.312 nan 8.270 nan 0.000 0.508 79 P HA -0.194 nan 4.420 nan 0.000 0.216 79 P C 0.551 177.851 177.300 -0.001 0.000 1.154 79 P CA 1.669 64.767 63.100 -0.003 0.000 0.865 79 P CB 0.028 31.725 31.700 -0.005 0.000 0.789 80 D N -1.856 118.545 120.400 0.001 0.000 2.332 80 D HA -0.007 4.633 4.640 -0.000 0.000 0.244 80 D C 0.150 176.453 176.300 0.006 0.000 1.136 80 D CA 0.338 54.340 54.000 0.003 0.000 0.884 80 D CB -0.452 40.349 40.800 0.002 0.000 0.906 80 D HN -0.044 nan 8.370 nan 0.000 0.520 81 S N -2.238 113.467 115.700 0.009 0.000 3.011 81 S HA -0.248 4.222 4.470 -0.000 0.000 0.278 81 S C 0.872 175.481 174.600 0.015 0.000 1.300 81 S CA 1.247 59.458 58.200 0.018 0.000 1.248 81 S CB -1.859 61.351 63.200 0.017 0.000 1.517 81 S HN 0.985 nan 8.310 nan 0.000 0.685 82 Q N 0.001 119.805 119.800 0.007 0.000 2.352 82 Q HA 0.642 4.982 4.340 -0.000 0.000 0.260 82 Q C -0.381 175.612 176.000 -0.011 0.000 0.976 82 Q CA 0.121 55.923 55.803 -0.002 0.000 0.881 82 Q CB 0.407 29.144 28.738 -0.001 0.000 1.235 82 Q HN 0.539 nan 8.270 nan 0.000 0.419 83 L N 1.702 122.905 121.223 -0.033 0.000 2.289 83 L HA 0.625 4.965 4.340 -0.000 0.000 0.285 83 L C -0.954 175.877 176.870 -0.065 0.000 1.049 83 L CA -0.751 54.053 54.840 -0.060 0.000 0.804 83 L CB 1.495 43.491 42.059 -0.106 0.000 1.195 83 L HN 0.816 nan 8.230 nan 0.000 0.428 84 C N 4.963 124.226 119.300 -0.062 0.000 2.301 84 C HA 0.680 5.140 4.460 -0.000 0.000 0.323 84 C C -0.171 174.763 174.990 -0.093 0.000 1.265 84 C CA -1.020 57.964 59.018 -0.056 0.000 1.503 84 C CB 0.723 28.448 27.740 -0.025 0.000 2.195 84 C HN 0.571 nan 8.230 nan 0.000 0.477 85 V N 3.757 123.579 119.914 -0.154 0.000 2.459 85 V HA 0.781 4.901 4.120 -0.000 0.000 0.295 85 V C 0.248 176.266 176.094 -0.126 0.000 1.029 85 V CA -0.096 62.045 62.300 -0.265 0.000 0.874 85 V CB 2.214 33.623 31.823 -0.690 0.000 0.985 85 V HN 0.953 nan 8.190 nan 0.000 0.438 86 T N 1.764 116.283 114.554 -0.058 0.000 2.881 86 T HA 0.904 5.254 4.350 -0.000 0.000 0.290 86 T C -0.659 174.070 174.700 0.048 0.000 1.000 86 T CA -0.339 61.782 62.100 0.035 0.000 0.978 86 T CB 1.881 70.778 68.868 0.048 0.000 0.997 86 T HN 1.188 nan 8.240 nan 0.000 0.443 87 A N 2.852 125.725 122.820 0.089 0.000 2.556 87 A HA 0.794 5.114 4.320 -0.000 0.000 0.294 87 A C 0.627 178.238 177.584 0.045 0.000 1.091 87 A CA -1.111 50.971 52.037 0.075 0.000 0.704 87 A CB 0.933 20.005 19.000 0.120 0.000 1.300 87 A HN 0.824 nan 8.150 nan 0.000 0.406 88 I N -0.174 120.427 120.570 0.052 0.000 2.277 88 I HA 0.031 4.201 4.170 -0.000 0.000 0.243 88 I C 0.492 176.667 176.117 0.097 0.000 1.094 88 I CA 1.034 62.373 61.300 0.065 0.000 1.393 88 I CB 0.058 38.114 38.000 0.094 0.000 1.078 88 I HN 0.483 nan 8.210 nan 0.000 0.417 89 E N 0.898 121.177 120.200 0.132 0.000 2.266 89 E HA 0.686 5.036 4.350 -0.000 0.000 0.268 89 E C -0.875 175.816 176.600 0.151 0.000 0.879 89 E CA -0.485 56.046 56.400 0.219 0.000 0.762 89 E CB 2.638 32.462 29.700 0.207 0.000 1.199 89 E HN 0.155 nan 8.360 nan 0.000 0.422 100 N N -0.637 118.048 118.700 -0.025 0.000 2.445 100 N HA 0.896 5.636 4.740 -0.000 0.000 0.264 100 N C 1.515 177.012 175.510 -0.022 0.000 1.227 100 N CA 0.452 53.491 53.050 -0.020 0.000 0.963 100 N CB 0.431 38.911 38.487 -0.013 0.000 1.188 100 N HN 2.317 nan 8.380 nan 0.000 0.491 101 I N -0.733 119.827 120.570 -0.018 0.000 2.857 101 I HA 0.246 4.416 4.170 -0.000 0.000 0.180 101 I C 1.904 178.009 176.117 -0.019 0.000 0.909 101 I CA 1.439 62.729 61.300 -0.017 0.000 2.666 101 I CB -2.571 35.422 38.000 -0.012 0.000 0.664 101 I HN 1.377 nan 8.210 nan 0.000 0.357 102 K N 4.246 124.633 120.400 -0.022 0.000 1.991 102 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 102 K C 2.377 178.966 176.600 -0.018 0.000 1.049 102 K CA 2.802 59.074 56.287 -0.025 0.000 0.932 102 K CB -1.762 30.723 32.500 -0.025 0.000 0.717 102 K HN 2.254 nan 8.250 nan 0.000 0.441 103 N N 0.020 118.712 118.700 -0.013 0.000 2.457 103 N HA 0.384 5.124 4.740 -0.000 0.000 0.180 103 N C 1.353 176.859 175.510 -0.006 0.000 1.050 103 N CA 1.053 54.097 53.050 -0.009 0.000 0.906 103 N CB -0.901 37.581 38.487 -0.007 0.000 0.968 103 N HN 0.922 nan 8.380 nan 0.000 0.445 104 L N -1.733 119.486 121.223 -0.007 0.000 2.483 104 L HA 0.660 5.000 4.340 -0.000 0.000 0.276 104 L C 2.527 179.396 176.870 -0.002 0.000 1.213 104 L CA 0.663 55.501 54.840 -0.004 0.000 0.843 104 L CB -0.984 41.072 42.059 -0.005 0.000 1.107 104 L HN 1.955 nan 8.230 nan 0.000 0.487 105 L N 0.345 121.569 121.223 0.001 0.000 4.235 105 L HA -0.193 4.147 4.340 -0.000 0.000 0.385 105 L C 2.415 179.289 176.870 0.006 0.000 0.733 105 L CA 2.740 57.583 54.840 0.005 0.000 2.629 105 L CB -2.281 39.782 42.059 0.007 0.000 1.001 105 L HN 2.756 nan 8.230 nan 0.000 0.662 106 A N -1.056 121.766 122.820 0.004 0.000 1.930 106 A HA 0.351 4.671 4.320 -0.000 0.000 0.215 106 A C 2.235 179.822 177.584 0.004 0.000 1.176 106 A CA 2.584 54.624 52.037 0.004 0.000 0.632 106 A CB -0.568 18.434 19.000 0.002 0.000 0.819 106 A HN 2.277 nan 8.150 nan 0.000 0.445 107 E N -0.618 119.584 120.200 0.002 0.000 2.435 107 E HA 0.426 4.776 4.350 -0.000 0.000 0.195 107 E C 1.385 177.986 176.600 0.003 0.000 1.029 107 E CA 0.817 57.219 56.400 0.002 0.000 0.865 107 E CB -0.640 29.060 29.700 0.001 0.000 0.833 107 E HN 0.905 nan 8.360 nan 0.000 0.510 108 A N -0.886 121.937 122.820 0.004 0.000 2.579 108 A HA 0.564 4.884 4.320 -0.000 0.000 0.273 108 A C 1.683 179.271 177.584 0.006 0.000 1.363 108 A CA 1.094 53.134 52.037 0.005 0.000 0.953 108 A CB -0.569 18.434 19.000 0.005 0.000 1.034 108 A HN 0.576 nan 8.150 nan 0.000 0.536 109 K N -1.630 118.773 120.400 0.007 0.000 2.604 109 K HA 0.405 4.725 4.320 -0.000 0.000 0.201 109 K C 1.731 178.335 176.600 0.007 0.000 1.733 109 K CA 1.101 57.393 56.287 0.008 0.000 1.115 109 K CB -0.644 31.861 32.500 0.010 0.000 1.532 109 K HN 0.572 nan 8.250 nan 0.000 0.595 110 K N 0.705 121.109 120.400 0.006 0.000 2.116 110 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 110 K C 2.305 178.908 176.600 0.004 0.000 1.052 110 K CA 1.822 58.112 56.287 0.005 0.000 0.952 110 K CB -1.678 30.824 32.500 0.004 0.000 0.729 110 K HN 0.748 nan 8.250 nan 0.000 0.446 111 N N 0.495 119.197 118.700 0.004 0.000 2.188 111 N HA 0.019 4.759 4.740 -0.000 0.000 0.184 111 N C 1.198 176.710 175.510 0.004 0.000 1.018 111 N CA 1.453 54.505 53.050 0.004 0.000 0.858 111 N CB -0.109 38.380 38.487 0.003 0.000 0.989 111 N HN 0.215 nan 8.380 nan 0.000 0.426 112 V N 1.074 120.990 119.914 0.005 0.000 2.096 112 V HA 0.468 4.588 4.120 -0.000 0.000 0.259 112 V C 1.898 177.995 176.094 0.006 0.000 1.420 112 V CA 0.231 62.534 62.300 0.005 0.000 1.336 112 V CB -0.537 31.289 31.823 0.006 0.000 1.394 112 V HN 0.718 nan 8.190 nan 0.000 0.494 113 S N 2.836 118.539 115.700 0.005 0.000 2.353 113 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 113 S C 1.776 176.380 174.600 0.006 0.000 1.035 113 S CA 2.271 60.474 58.200 0.006 0.000 1.025 113 S CB 0.019 63.222 63.200 0.005 0.000 0.902 113 S HN 0.751 nan 8.310 nan 0.000 0.440 114 S N -0.904 114.800 115.700 0.006 0.000 4.150 114 S HA 0.664 5.133 4.470 -0.000 0.000 0.193 114 S C 0.737 175.339 174.600 0.005 0.000 1.010 114 S CA 0.581 58.784 58.200 0.005 0.000 1.650 114 S CB 0.237 63.440 63.200 0.005 0.000 0.823 114 S HN 0.925 nan 8.310 nan 0.000 0.794 115 S N 0.452 116.154 115.700 0.005 0.000 3.605 115 S HA 0.470 4.940 4.470 -0.000 0.000 0.301 115 S C -1.554 173.048 174.600 0.004 0.000 1.083 115 S CA -0.790 57.413 58.200 0.004 0.000 1.109 115 S CB -0.302 62.900 63.200 0.004 0.000 1.364 115 S HN 0.532 nan 8.310 nan 0.000 0.758 116 D N 1.674 122.076 120.400 0.004 0.000 2.517 116 D HA 0.561 5.201 4.640 -0.000 0.000 0.220 116 D C 0.165 176.468 176.300 0.004 0.000 1.158 116 D CA 0.175 54.178 54.000 0.004 0.000 0.992 116 D CB 0.811 41.613 40.800 0.004 0.000 1.058 116 D HN 0.651 nan 8.370 nan 0.000 0.516 117 A N 0.956 123.778 122.820 0.005 0.000 2.736 117 A HA 0.400 4.720 4.320 -0.000 0.000 0.222 117 A C 1.548 179.135 177.584 0.005 0.000 1.267 117 A CA 0.537 52.577 52.037 0.005 0.000 1.026 117 A CB 0.208 19.210 19.000 0.004 0.000 1.281 117 A HN 0.444 nan 8.150 nan 0.000 0.577 118 R N -1.583 118.921 120.500 0.006 0.000 3.994 118 R HA -0.283 4.057 4.340 -0.000 0.000 0.403 118 R C 1.363 177.667 176.300 0.007 0.000 1.126 118 R CA 2.886 58.990 56.100 0.006 0.000 1.143 118 R CB -3.007 27.297 30.300 0.006 0.000 1.695 118 R HN 1.971 nan 8.270 nan 0.000 0.555 119 E N -0.978 119.226 120.200 0.007 0.000 2.076 119 E HA 0.494 4.844 4.350 -0.000 0.000 0.190 119 E C 2.667 179.272 176.600 0.008 0.000 0.979 119 E CA 1.766 58.170 56.400 0.007 0.000 0.807 119 E CB -0.742 28.962 29.700 0.006 0.000 0.761 119 E HN 1.946 nan 8.360 nan 0.000 0.454 120 A N 0.747 123.571 122.820 0.007 0.000 2.178 120 A HA 0.331 4.651 4.320 -0.000 0.000 0.218 120 A C 2.614 180.202 177.584 0.008 0.000 1.157 120 A CA 1.614 53.656 52.037 0.007 0.000 0.689 120 A CB -0.564 18.439 19.000 0.007 0.000 0.787 120 A HN 0.943 nan 8.150 nan 0.000 0.465 121 A N -0.007 122.818 122.820 0.008 0.000 2.225 121 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 121 A C 1.612 179.202 177.584 0.010 0.000 1.164 121 A CA 1.598 53.641 52.037 0.009 0.000 0.710 121 A CB -0.317 18.688 19.000 0.008 0.000 0.780 121 A HN 0.829 nan 8.150 nan 0.000 0.473 122 E N -3.170 117.037 120.200 0.011 0.000 2.661 122 E HA 0.354 4.704 4.350 -0.000 0.000 0.202 122 E C 1.665 178.273 176.600 0.013 0.000 0.911 122 E CA 0.377 56.785 56.400 0.013 0.000 1.581 122 E CB -0.545 29.163 29.700 0.013 0.000 1.667 122 E HN 0.219 nan 8.360 nan 0.000 0.911 123 A N 1.717 124.544 122.820 0.012 0.000 2.070 123 A HA 0.176 4.496 4.320 -0.000 0.000 0.220 123 A C 2.334 179.925 177.584 0.012 0.000 1.159 123 A CA 1.467 53.511 52.037 0.012 0.000 0.656 123 A CB -0.549 18.457 19.000 0.010 0.000 0.800 123 A HN 0.389 nan 8.150 nan 0.000 0.453 124 A N -0.697 122.130 122.820 0.011 0.000 2.206 124 A HA 0.319 4.639 4.320 -0.000 0.000 0.211 124 A C 1.944 179.536 177.584 0.012 0.000 1.158 124 A CA 1.109 53.153 52.037 0.011 0.000 0.761 124 A CB -0.846 18.159 19.000 0.009 0.000 0.801 124 A HN 1.107 nan 8.150 nan 0.000 0.473 125 I N -1.847 118.732 120.570 0.014 0.000 3.419 125 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 125 I C 2.466 178.595 176.117 0.020 0.000 1.268 125 I CA 1.734 63.044 61.300 0.016 0.000 1.414 125 I CB -1.928 36.082 38.000 0.017 0.000 1.074 125 I HN 0.611 nan 8.210 nan 0.000 0.457 126 Q N 0.309 120.121 119.800 0.020 0.000 2.084 126 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 126 Q C 2.450 178.464 176.000 0.025 0.000 0.978 126 Q CA 2.368 58.185 55.803 0.024 0.000 0.844 126 Q CB -1.525 27.225 28.738 0.020 0.000 0.898 126 Q HN 1.640 nan 8.270 nan 0.000 0.426 127 V N 0.019 119.945 119.914 0.020 0.000 3.305 127 V HA 0.193 4.313 4.120 -0.000 0.000 0.269 127 V C 2.189 178.296 176.094 0.021 0.000 1.157 127 V CA 2.285 64.596 62.300 0.019 0.000 1.157 127 V CB -1.319 30.512 31.823 0.014 0.000 0.772 127 V HN 0.708 nan 8.190 nan 0.000 0.498 128 E N -0.180 120.034 120.200 0.023 0.000 2.208 128 E HA 0.180 4.530 4.350 -0.000 0.000 0.193 128 E C 2.002 178.622 176.600 0.034 0.000 0.988 128 E CA 1.973 58.387 56.400 0.023 0.000 0.828 128 E CB -0.463 29.248 29.700 0.019 0.000 0.763 128 E HN 1.348 nan 8.360 nan 0.000 0.478 129 V N -0.837 119.103 119.914 0.044 0.000 3.570 129 V HA 0.416 4.536 4.120 -0.000 0.000 0.257 129 V C 2.357 178.499 176.094 0.079 0.000 1.272 129 V CA 0.534 62.875 62.300 0.069 0.000 1.079 129 V CB 0.220 32.091 31.823 0.080 0.000 0.829 129 V HN 0.326 nan 8.190 nan 0.000 0.454 130 L N 0.793 122.047 121.223 0.052 0.000 2.395 130 L HA 0.105 4.445 4.340 -0.000 0.000 0.218 130 L C 2.732 179.616 176.870 0.023 0.000 1.130 130 L CA 1.388 56.250 54.840 0.036 0.000 0.826 130 L CB -0.193 41.880 42.059 0.024 0.000 0.941 130 L HN 0.610 nan 8.230 nan 0.000 0.451 131 E N -0.102 120.114 120.200 0.027 0.000 2.474 131 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 131 E C 1.695 178.315 176.600 0.033 0.000 1.041 131 E CA 0.895 57.307 56.400 0.021 0.000 0.874 131 E CB -1.083 28.627 29.700 0.017 0.000 0.914 131 E HN 0.684 nan 8.360 nan 0.000 0.498 132 N N -0.050 118.684 118.700 0.056 0.000 2.368 132 N HA 0.267 5.007 4.740 -0.000 0.000 0.178 132 N C 2.469 178.054 175.510 0.125 0.000 1.021 132 N CA 1.613 54.715 53.050 0.087 0.000 0.875 132 N CB -0.815 37.731 38.487 0.098 0.000 1.020 132 N HN 0.778 nan 8.380 nan 0.000 0.433 133 L N 1.078 122.377 121.223 0.127 0.000 2.017 133 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 133 L C 2.559 179.346 176.870 -0.139 0.000 1.073 133 L CA 2.661 57.509 54.840 0.014 0.000 0.745 133 L CB -1.826 40.216 42.059 -0.029 0.000 0.894 133 L HN 0.874 nan 8.230 nan 0.000 0.432 134 Q N -0.453 119.304 119.800 -0.071 0.000 2.436 134 Q HA 0.018 4.358 4.340 -0.000 0.000 0.209 134 Q C 2.139 178.114 176.000 -0.041 0.000 0.965 134 Q CA 1.490 57.251 55.803 -0.071 0.000 0.910 134 Q CB -0.516 28.196 28.738 -0.043 0.000 0.980 134 Q HN 0.691 nan 8.270 nan 0.000 0.491 135 S N 1.182 116.874 115.700 -0.012 0.000 2.428 135 S HA 0.204 4.674 4.470 -0.000 0.000 0.230 135 S C 1.261 175.864 174.600 0.005 0.000 1.014 135 S CA 1.018 59.222 58.200 0.007 0.000 0.957 135 S CB -0.730 62.488 63.200 0.031 0.000 0.784 135 S HN 0.483 nan 8.310 nan 0.000 0.499 136 V N 0.000 119.912 119.914 -0.004 0.000 2.409 136 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 136 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 136 V CB 0.000 31.835 31.823 0.020 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556