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 1h64_1_X DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.595 176.600 -0.009 0.000 0.000 3 E CA 0.000 56.398 56.400 -0.004 0.000 0.000 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 4 R N 1.198 121.691 120.500 -0.010 0.000 2.756 4 R HA 0.066 4.406 4.340 -0.000 0.000 0.264 4 R C -1.586 174.700 176.300 -0.024 0.000 1.026 4 R CA -1.001 55.090 56.100 -0.015 0.000 1.121 4 R CB 0.125 30.415 30.300 -0.015 0.000 0.999 4 R HN 0.181 nan 8.270 nan 0.000 0.449 5 P HA -0.215 nan 4.420 nan 0.000 0.216 5 P C 0.801 178.061 177.300 -0.067 0.000 1.154 5 P CA 1.069 64.145 63.100 -0.039 0.000 0.865 5 P CB 0.101 31.783 31.700 -0.030 0.000 0.789 6 L N -0.984 120.201 121.223 -0.063 0.000 2.291 6 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 6 L C 1.542 178.364 176.870 -0.080 0.000 1.120 6 L CA 1.831 56.614 54.840 -0.096 0.000 0.799 6 L CB -1.012 41.022 42.059 -0.043 0.000 0.925 6 L HN -0.133 nan 8.230 nan 0.000 0.446 7 D N -1.097 119.282 120.400 -0.036 0.000 2.097 7 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 7 D C 2.334 178.636 176.300 0.003 0.000 0.984 7 D CA 1.497 55.500 54.000 0.006 0.000 0.826 7 D CB -0.235 40.567 40.800 0.004 0.000 0.973 7 D HN 0.172 nan 8.370 nan 0.000 0.460 8 V N 1.500 121.395 119.914 -0.032 0.000 2.287 8 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 8 V C 2.562 178.608 176.094 -0.079 0.000 1.053 8 V CA 1.256 63.531 62.300 -0.042 0.000 1.027 8 V CB -0.419 31.379 31.823 -0.042 0.000 0.646 8 V HN 0.193 nan 8.190 nan 0.000 0.447 9 I N -0.485 119.996 120.570 -0.148 0.000 2.286 9 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 9 I C 2.533 178.471 176.117 -0.299 0.000 1.115 9 I CA 1.941 63.084 61.300 -0.262 0.000 1.392 9 I CB -0.535 37.207 38.000 -0.431 0.000 1.065 9 I HN 0.415 nan 8.210 nan 0.000 0.418 10 H N 1.557 120.428 119.070 -0.332 0.000 2.387 10 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 10 H C 2.273 177.596 175.328 -0.008 0.000 1.090 10 H CA 1.663 57.646 56.048 -0.108 0.000 1.332 10 H CB 0.072 29.846 29.762 0.020 0.000 1.386 10 H HN 0.132 nan 8.280 nan 0.000 0.516 11 R N -0.496 119.953 120.500 -0.085 0.000 2.189 11 R HA 0.016 4.356 4.340 -0.000 0.000 0.223 11 R C 1.855 178.094 176.300 -0.103 0.000 1.092 11 R CA 1.098 57.136 56.100 -0.104 0.000 0.989 11 R CB 0.131 30.415 30.300 -0.026 0.000 0.876 11 R HN 0.185 nan 8.270 nan 0.000 0.457 12 S N 0.859 116.504 115.700 -0.092 0.000 2.603 12 S HA 0.109 4.579 4.470 -0.000 0.000 0.220 12 S C 0.697 175.267 174.600 -0.050 0.000 0.967 12 S CA -0.005 58.158 58.200 -0.062 0.000 0.920 12 S CB -0.060 63.108 63.200 -0.054 0.000 0.773 12 S HN 0.159 nan 8.310 nan 0.000 0.529 13 L N 2.300 123.479 121.223 -0.073 0.000 2.499 13 L HA -0.018 4.322 4.340 -0.000 0.000 0.281 13 L C 0.881 177.734 176.870 -0.028 0.000 1.234 13 L CA 0.466 55.288 54.840 -0.030 0.000 0.839 13 L CB -0.011 42.013 42.059 -0.059 0.000 1.104 13 L HN 0.395 nan 8.230 nan 0.000 0.500 14 D N -0.771 119.626 120.400 -0.005 0.000 2.882 14 D HA -0.237 4.403 4.640 -0.000 0.000 0.229 14 D C -0.528 175.770 176.300 -0.003 0.000 1.167 14 D CA 1.339 55.337 54.000 -0.003 0.000 0.759 14 D CB -1.130 39.664 40.800 -0.010 0.000 1.088 14 D HN 0.556 nan 8.370 nan 0.000 0.425 15 K N -0.344 120.054 120.400 -0.002 0.000 2.444 15 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 15 K C -0.914 175.691 176.600 0.009 0.000 0.993 15 K CA -0.765 55.521 56.287 -0.000 0.000 0.847 15 K CB 1.075 33.569 32.500 -0.010 0.000 1.340 15 K HN 0.204 nan 8.250 nan 0.000 0.446 16 D N 0.398 120.805 120.400 0.012 0.000 2.390 16 D HA 0.276 4.916 4.640 -0.000 0.000 0.249 16 D C -0.244 176.068 176.300 0.020 0.000 1.144 16 D CA -0.575 53.437 54.000 0.020 0.000 0.880 16 D CB 0.881 41.692 40.800 0.019 0.000 1.182 16 D HN 0.235 nan 8.370 nan 0.000 0.451 17 V N -0.256 119.677 119.914 0.031 0.000 3.114 17 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 17 V C -1.411 174.713 176.094 0.050 0.000 1.168 17 V CA -1.357 60.961 62.300 0.030 0.000 1.015 17 V CB 1.720 33.556 31.823 0.022 0.000 1.050 17 V HN 0.575 nan 8.190 nan 0.000 0.433 18 L N 3.469 124.721 121.223 0.048 0.000 2.294 18 L HA 0.760 5.100 4.340 -0.000 0.000 0.283 18 L C -0.672 176.244 176.870 0.076 0.000 1.015 18 L CA -0.166 54.713 54.840 0.065 0.000 0.831 18 L CB 1.437 43.524 42.059 0.046 0.000 1.217 18 L HN 0.649 nan 8.230 nan 0.000 0.420 19 V N 7.168 127.155 119.914 0.121 0.000 2.304 19 V HA 0.360 4.480 4.120 -0.000 0.000 0.269 19 V C 0.443 176.638 176.094 0.168 0.000 1.036 19 V CA -0.344 62.038 62.300 0.136 0.000 0.840 19 V CB 0.739 32.655 31.823 0.155 0.000 1.036 19 V HN 0.606 nan 8.190 nan 0.000 0.466 20 I N 6.146 126.784 120.570 0.113 0.000 2.371 20 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 20 I C -0.006 176.184 176.117 0.120 0.000 1.028 20 I CA -0.036 61.327 61.300 0.105 0.000 1.345 20 I CB 0.920 38.960 38.000 0.067 0.000 1.407 20 I HN 0.378 nan 8.210 nan 0.000 0.501 21 L N 6.251 127.562 121.223 0.146 0.000 2.387 21 L HA 0.373 4.713 4.340 -0.000 0.000 0.266 21 L C 1.237 178.178 176.870 0.118 0.000 1.059 21 L CA -0.847 54.078 54.840 0.142 0.000 0.801 21 L CB 0.859 43.025 42.059 0.178 0.000 1.223 21 L HN 0.520 nan 8.230 nan 0.000 0.456 22 K N 0.238 120.691 120.400 0.089 0.000 2.585 22 K HA -0.095 4.225 4.320 -0.000 0.000 0.194 22 K C 0.311 176.972 176.600 0.102 0.000 1.037 22 K CA 0.980 57.312 56.287 0.075 0.000 0.964 22 K CB -0.026 32.502 32.500 0.048 0.000 0.787 22 K HN 0.246 nan 8.250 nan 0.000 0.488 23 K N -0.784 119.719 120.400 0.172 0.000 2.646 23 K HA 0.163 4.482 4.320 -0.000 0.000 0.206 23 K C 0.456 177.268 176.600 0.354 0.000 1.069 23 K CA 0.241 56.688 56.287 0.266 0.000 1.067 23 K CB 1.175 33.842 32.500 0.279 0.000 0.807 23 K HN 0.189 nan 8.250 nan 0.000 0.482 24 G N -0.028 108.890 108.800 0.197 0.000 2.268 24 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.240 24 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.240 24 G C 0.100 174.984 174.900 -0.026 0.000 1.010 24 G CA -0.203 44.918 45.100 0.035 0.000 0.618 24 G HN 0.199 nan 8.290 nan 0.000 0.516 25 F N 2.106 122.029 119.950 -0.045 0.000 2.399 25 F HA 0.601 5.128 4.527 0.000 0.000 0.313 25 F C 1.021 176.754 175.800 -0.111 0.000 1.202 25 F CA 0.177 58.115 58.000 -0.104 0.000 1.192 25 F CB 0.674 39.600 39.000 -0.122 0.000 1.256 25 F HN 0.556 nan 8.300 nan 0.000 0.558 26 E N -0.429 119.747 120.200 -0.040 0.000 2.429 26 E HA 0.573 4.923 4.350 -0.000 0.000 0.280 26 E C -2.183 174.256 176.600 -0.268 0.000 1.068 26 E CA -0.906 55.467 56.400 -0.045 0.000 0.837 26 E CB 1.705 31.414 29.700 0.015 0.000 1.357 26 E HN 0.304 nan 8.360 nan 0.000 0.455 27 F N 0.006 120.001 119.950 0.075 0.000 2.565 27 F HA 0.586 5.113 4.527 -0.000 0.000 0.313 27 F C 0.112 175.945 175.800 0.054 0.000 1.091 27 F CA -0.764 57.278 58.000 0.070 0.000 0.915 27 F CB 2.462 41.485 39.000 0.038 0.000 1.208 27 F HN 0.183 nan 8.300 nan 0.000 0.453 28 R N 1.214 121.860 120.500 0.242 0.000 2.599 28 R HA 0.845 5.185 4.340 -0.000 0.000 0.295 28 R C -0.445 175.944 176.300 0.148 0.000 0.963 28 R CA -0.944 55.246 56.100 0.151 0.000 0.883 28 R CB 2.219 32.577 30.300 0.097 0.000 1.171 28 R HN 0.945 nan 8.270 nan 0.000 0.450 29 G N 1.274 110.137 108.800 0.105 0.000 2.342 29 G HA2 0.149 4.108 3.960 -0.000 0.000 0.297 29 G HA3 0.149 4.108 3.960 -0.000 0.000 0.297 29 G C -1.812 173.122 174.900 0.057 0.000 1.313 29 G CA -0.936 44.216 45.100 0.086 0.000 0.830 29 G HN 0.442 nan 8.290 nan 0.000 0.506 30 R N 0.050 120.578 120.500 0.047 0.000 2.221 30 R HA 0.507 4.847 4.340 -0.000 0.000 0.327 30 R C -0.461 175.858 176.300 0.031 0.000 1.033 30 R CA -0.659 55.462 56.100 0.034 0.000 0.887 30 R CB 0.789 31.107 30.300 0.029 0.000 1.057 30 R HN 0.464 nan 8.270 nan 0.000 0.455 31 L N 7.451 128.691 121.223 0.028 0.000 2.418 31 L HA 0.160 4.499 4.340 -0.000 0.000 0.274 31 L C 0.508 177.405 176.870 0.044 0.000 1.135 31 L CA 0.603 55.465 54.840 0.037 0.000 0.870 31 L CB 0.784 42.863 42.059 0.032 0.000 1.154 31 L HN 0.834 nan 8.230 nan 0.000 0.462 32 I N 1.526 122.126 120.570 0.050 0.000 4.327 32 I HA 0.642 4.812 4.170 -0.000 0.000 0.331 32 I C 0.545 176.692 176.117 0.049 0.000 1.348 32 I CA 0.043 61.368 61.300 0.041 0.000 1.152 32 I CB 0.394 38.407 38.000 0.022 0.000 1.151 32 I HN 0.608 nan 8.210 nan 0.000 0.410 33 G N 0.977 109.827 108.800 0.084 0.000 2.623 33 G HA2 0.607 4.567 3.960 -0.000 0.000 0.290 33 G HA3 0.607 4.567 3.960 -0.000 0.000 0.290 33 G C -1.891 173.106 174.900 0.161 0.000 1.437 33 G CA -0.371 44.758 45.100 0.048 0.000 0.798 33 G HN 0.397 nan 8.290 nan 0.000 0.488 34 Y N -1.130 119.177 120.300 0.011 0.000 2.810 34 Y HA 0.661 5.211 4.550 -0.000 0.000 0.355 34 Y C -1.666 174.242 175.900 0.013 0.000 1.211 34 Y CA -1.041 57.066 58.100 0.011 0.000 1.112 34 Y CB 0.735 39.206 38.460 0.017 0.000 1.383 34 Y HN 0.891 nan 8.280 nan 0.000 0.458 35 D N 0.177 120.690 120.400 0.188 0.000 2.732 35 D HA 0.370 5.010 4.640 -0.000 0.000 0.292 35 D C 0.342 176.730 176.300 0.146 0.000 1.135 35 D CA -0.741 53.303 54.000 0.072 0.000 1.071 35 D CB 0.724 41.554 40.800 0.050 0.000 1.457 35 D HN 0.468 nan 8.370 nan 0.000 0.547 36 I N 0.024 120.564 120.570 -0.051 0.000 2.916 36 I HA -0.135 4.035 4.170 -0.000 0.000 0.267 36 I C 1.195 177.184 176.117 -0.213 0.000 1.263 36 I CA 0.925 62.141 61.300 -0.140 0.000 1.471 36 I CB -1.420 36.430 38.000 -0.250 0.000 1.089 36 I HN 0.432 nan 8.210 nan 0.000 0.468 37 H N 0.969 120.072 119.070 0.055 0.000 2.539 37 H HA 0.270 4.826 4.556 -0.000 0.000 0.267 37 H C 1.300 176.649 175.328 0.035 0.000 0.982 37 H CA -0.028 56.040 56.048 0.033 0.000 1.146 37 H CB 0.524 30.298 29.762 0.019 0.000 1.382 37 H HN 0.236 nan 8.280 nan 0.000 0.577 38 L N 0.470 121.767 121.223 0.125 0.000 4.140 38 L HA -0.223 4.117 4.340 -0.000 0.000 0.406 38 L C -0.422 176.503 176.870 0.091 0.000 1.175 38 L CA 0.064 54.959 54.840 0.091 0.000 0.939 38 L CB -1.531 40.558 42.059 0.051 0.000 2.105 38 L HN 0.299 nan 8.230 nan 0.000 0.803 39 N N 0.901 119.672 118.700 0.118 0.000 2.529 39 N HA 0.585 5.325 4.740 -0.000 0.000 0.278 39 N C 0.080 175.640 175.510 0.083 0.000 1.146 39 N CA 0.143 53.235 53.050 0.071 0.000 0.980 39 N CB 2.006 40.533 38.487 0.066 0.000 1.124 39 N HN 0.188 nan 8.380 nan 0.000 0.458 40 V N -1.330 118.603 119.914 0.032 0.000 3.040 40 V HA 0.685 4.805 4.120 -0.000 0.000 0.312 40 V C -0.377 175.711 176.094 -0.010 0.000 1.115 40 V CA -0.898 61.431 62.300 0.050 0.000 0.998 40 V CB 1.892 33.737 31.823 0.037 0.000 1.042 40 V HN 0.211 nan 8.190 nan 0.000 0.433 41 V N 3.771 123.691 119.914 0.011 0.000 2.448 41 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 41 V C -0.276 175.809 176.094 -0.014 0.000 1.025 41 V CA -0.357 61.929 62.300 -0.023 0.000 0.859 41 V CB 1.300 33.116 31.823 -0.011 0.000 0.988 41 V HN 0.797 nan 8.190 nan 0.000 0.431 42 L N 3.897 125.095 121.223 -0.041 0.000 2.362 42 L HA 0.933 5.273 4.340 -0.000 0.000 0.271 42 L C 0.100 176.976 176.870 0.010 0.000 1.002 42 L CA -0.623 54.212 54.840 -0.010 0.000 0.818 42 L CB 2.089 44.139 42.059 -0.015 0.000 1.298 42 L HN 0.723 nan 8.230 nan 0.000 0.420 43 A N 0.641 123.481 122.820 0.032 0.000 2.356 43 A HA 0.556 4.875 4.320 -0.000 0.000 0.323 43 A C -0.424 177.199 177.584 0.064 0.000 1.119 43 A CA -0.394 51.670 52.037 0.045 0.000 0.790 43 A CB 0.895 19.915 19.000 0.033 0.000 1.273 43 A HN 0.875 nan 8.150 nan 0.000 0.452 44 D N -0.657 119.788 120.400 0.074 0.000 2.697 44 D HA -0.153 4.487 4.640 -0.000 0.000 0.235 44 D C 0.307 176.671 176.300 0.106 0.000 1.167 44 D CA 1.435 55.482 54.000 0.078 0.000 0.656 44 D CB -1.073 39.760 40.800 0.054 0.000 1.025 44 D HN 1.002 nan 8.370 nan 0.000 0.419 45 A N 1.167 124.084 122.820 0.160 0.000 2.269 45 A HA 0.670 4.990 4.320 -0.000 0.000 0.319 45 A C 0.389 178.156 177.584 0.304 0.000 1.110 45 A CA -0.495 51.678 52.037 0.227 0.000 0.847 45 A CB 1.182 20.323 19.000 0.235 0.000 1.161 45 A HN 0.241 nan 8.150 nan 0.000 0.497 46 E N 1.124 121.515 120.200 0.318 0.000 2.278 46 E HA 0.472 4.821 4.350 -0.000 0.000 0.272 46 E C -1.099 175.663 176.600 0.270 0.000 0.890 46 E CA -0.643 55.917 56.400 0.267 0.000 0.770 46 E CB 1.405 31.179 29.700 0.122 0.000 1.212 46 E HN 0.656 nan 8.360 nan 0.000 0.415 47 M N 4.512 124.268 119.600 0.259 0.000 2.185 47 M HA 0.377 4.857 4.480 -0.000 0.000 0.357 47 M C -1.362 174.878 176.300 -0.100 0.000 1.260 47 M CA -0.212 55.033 55.300 -0.092 0.000 1.124 47 M CB 0.480 33.103 32.600 0.038 0.000 1.600 47 M HN 0.647 nan 8.290 nan 0.000 0.467 48 I N 4.049 124.507 120.570 -0.186 0.000 2.474 48 I HA 0.347 4.517 4.170 -0.000 0.000 0.294 48 I C -0.879 175.143 176.117 -0.159 0.000 1.005 48 I CA -0.784 60.446 61.300 -0.117 0.000 1.113 48 I CB 2.113 40.065 38.000 -0.080 0.000 1.289 48 I HN 0.584 nan 8.210 nan 0.000 0.436 49 Q N 4.620 124.313 119.800 -0.179 0.000 2.275 49 Q HA 0.266 4.606 4.340 -0.000 0.000 0.266 49 Q C -0.375 175.469 176.000 -0.259 0.000 1.002 49 Q CA -0.247 55.357 55.803 -0.331 0.000 0.761 49 Q CB 1.329 29.840 28.738 -0.380 0.000 1.255 49 Q HN 0.609 nan 8.270 nan 0.000 0.446 50 D N 3.162 123.400 120.400 -0.270 0.000 2.978 50 D HA -0.229 4.410 4.640 -0.000 0.000 0.205 50 D C 0.609 176.840 176.300 -0.116 0.000 1.093 50 D CA 2.830 56.722 54.000 -0.180 0.000 1.006 50 D CB -0.956 39.743 40.800 -0.169 0.000 1.116 50 D HN 1.138 nan 8.370 nan 0.000 0.419 51 G N -1.300 107.436 108.800 -0.107 0.000 2.367 51 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.181 51 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.181 51 G C 0.010 174.875 174.900 -0.058 0.000 1.000 51 G CA 0.068 45.126 45.100 -0.070 0.000 0.693 51 G HN 0.443 nan 8.290 nan 0.000 0.480 52 E N -0.274 119.885 120.200 -0.068 0.000 2.299 52 E HA 0.586 4.936 4.350 -0.000 0.000 0.265 52 E C -0.489 176.081 176.600 -0.049 0.000 0.911 52 E CA -1.036 55.334 56.400 -0.050 0.000 0.789 52 E CB 2.866 32.538 29.700 -0.046 0.000 1.246 52 E HN 0.031 nan 8.360 nan 0.000 0.427 53 V N 2.671 122.566 119.914 -0.031 0.000 2.439 53 V HA -0.021 4.099 4.120 -0.000 0.000 0.271 53 V C 1.172 177.251 176.094 -0.024 0.000 1.040 53 V CA 0.122 62.408 62.300 -0.022 0.000 1.002 53 V CB 0.578 32.396 31.823 -0.010 0.000 1.000 53 V HN 0.654 nan 8.190 nan 0.000 0.477 54 V N 2.002 121.904 119.914 -0.020 0.000 2.949 54 V HA 0.368 4.488 4.120 -0.000 0.000 0.245 54 V C 0.671 176.754 176.094 -0.019 0.000 1.086 54 V CA 0.692 62.985 62.300 -0.011 0.000 1.097 54 V CB -0.339 31.491 31.823 0.013 0.000 0.762 54 V HN 0.755 nan 8.190 nan 0.000 0.470 55 K N -0.083 120.300 120.400 -0.028 0.000 2.556 55 K HA 0.654 4.974 4.320 -0.000 0.000 0.274 55 K C -1.321 175.150 176.600 -0.215 0.000 0.966 55 K CA -0.744 55.452 56.287 -0.152 0.000 0.865 55 K CB 2.974 35.355 32.500 -0.198 0.000 1.444 55 K HN 0.145 nan 8.250 nan 0.000 0.433 56 R N 1.294 121.562 120.500 -0.388 0.000 2.670 56 R HA 0.503 4.843 4.340 -0.000 0.000 0.289 56 R C -1.323 174.701 176.300 -0.461 0.000 0.965 56 R CA -0.854 55.100 56.100 -0.244 0.000 0.899 56 R CB 1.361 31.605 30.300 -0.093 0.000 1.173 56 R HN 0.470 nan 8.270 nan 0.000 0.456 57 Y N -1.072 119.277 120.300 0.081 0.000 2.477 57 Y HA 0.322 4.872 4.550 -0.000 0.000 0.347 57 Y C 1.165 177.092 175.900 0.044 0.000 0.981 57 Y CA -0.915 57.223 58.100 0.063 0.000 1.033 57 Y CB 2.051 40.555 38.460 0.073 0.000 1.245 57 Y HN 0.820 nan 8.280 nan 0.000 0.455 58 G N 1.293 110.195 108.800 0.169 0.000 2.394 58 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.215 58 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.215 58 G C 0.015 174.973 174.900 0.097 0.000 1.165 58 G CA 0.548 45.710 45.100 0.103 0.000 0.784 58 G HN 0.427 nan 8.290 nan 0.000 0.535 59 K N -0.832 119.631 120.400 0.104 0.000 2.550 59 K HA 0.612 4.932 4.320 -0.000 0.000 0.252 59 K C -2.109 174.500 176.600 0.015 0.000 0.943 59 K CA -0.680 55.636 56.287 0.050 0.000 0.806 59 K CB 2.177 34.695 32.500 0.029 0.000 1.289 59 K HN 0.058 nan 8.250 nan 0.000 0.435 60 I N 3.501 124.034 120.570 -0.062 0.000 2.644 60 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 60 I C -1.463 174.536 176.117 -0.198 0.000 1.180 60 I CA -0.937 60.253 61.300 -0.184 0.000 1.040 60 I CB 1.869 39.628 38.000 -0.402 0.000 1.255 60 I HN 0.314 nan 8.210 nan 0.000 0.422 61 V N 8.117 127.921 119.914 -0.183 0.000 2.383 61 V HA 0.417 4.537 4.120 -0.000 0.000 0.275 61 V C 0.154 176.120 176.094 -0.214 0.000 1.036 61 V CA -0.261 61.949 62.300 -0.152 0.000 0.889 61 V CB 1.121 32.886 31.823 -0.096 0.000 0.985 61 V HN 0.441 nan 8.190 nan 0.000 0.459 62 I N 5.403 125.843 120.570 -0.216 0.000 2.354 62 I HA 0.469 4.638 4.170 -0.000 0.000 0.292 62 I C 0.473 176.516 176.117 -0.123 0.000 0.989 62 I CA -0.617 60.535 61.300 -0.246 0.000 1.188 62 I CB 1.425 39.227 38.000 -0.329 0.000 1.342 62 I HN 0.480 nan 8.210 nan 0.000 0.457 63 R N 3.734 124.174 120.500 -0.100 0.000 2.389 63 R HA 0.171 4.511 4.340 -0.000 0.000 0.295 63 R C 1.316 177.602 176.300 -0.024 0.000 1.075 63 R CA -0.061 56.009 56.100 -0.051 0.000 1.005 63 R CB 0.941 31.210 30.300 -0.052 0.000 0.987 63 R HN 0.918 nan 8.270 nan 0.000 0.452 64 G N 1.931 110.736 108.800 0.008 0.000 2.448 64 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 64 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 64 G C 0.974 175.887 174.900 0.022 0.000 1.127 64 G CA 0.723 45.839 45.100 0.026 0.000 0.766 64 G HN 0.677 nan 8.290 nan 0.000 0.552 65 D N 0.591 120.998 120.400 0.010 0.000 2.263 65 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 65 D C 1.879 178.183 176.300 0.007 0.000 0.971 65 D CA 0.815 54.819 54.000 0.006 0.000 0.867 65 D CB -0.060 40.735 40.800 -0.009 0.000 0.929 65 D HN 0.242 nan 8.370 nan 0.000 0.492 66 N N -0.376 118.327 118.700 0.005 0.000 2.280 66 N HA 0.030 4.770 4.740 -0.000 0.000 0.192 66 N C -0.492 175.038 175.510 0.034 0.000 1.109 66 N CA 0.015 53.073 53.050 0.013 0.000 0.855 66 N CB 1.219 39.709 38.487 0.004 0.000 0.974 66 N HN 0.069 nan 8.380 nan 0.000 0.482 67 V N 2.164 122.099 119.914 0.034 0.000 2.498 67 V HA 0.071 4.191 4.120 -0.000 0.000 0.279 67 V C 1.353 177.472 176.094 0.042 0.000 1.048 67 V CA -0.301 62.027 62.300 0.046 0.000 0.967 67 V CB 1.799 33.645 31.823 0.038 0.000 0.988 67 V HN 0.051 nan 8.190 nan 0.000 0.473 68 L N 5.126 126.379 121.223 0.050 0.000 2.200 68 L HA 0.652 4.991 4.340 -0.000 0.000 0.200 68 L C 0.751 177.641 176.870 0.034 0.000 1.072 68 L CA 1.700 56.564 54.840 0.041 0.000 0.787 68 L CB 0.028 42.115 42.059 0.047 0.000 0.957 68 L HN 0.766 nan 8.230 nan 0.000 0.459 69 A N -0.930 121.913 122.820 0.039 0.000 2.612 69 A HA 0.650 4.970 4.320 -0.000 0.000 0.293 69 A C -1.444 176.160 177.584 0.033 0.000 1.075 69 A CA -0.469 51.586 52.037 0.029 0.000 0.680 69 A CB 0.840 19.855 19.000 0.025 0.000 1.279 69 A HN 0.056 nan 8.150 nan 0.000 0.411 70 I N 1.001 121.582 120.570 0.019 0.000 2.498 70 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 70 I C -0.088 176.034 176.117 0.008 0.000 1.032 70 I CA -0.541 60.769 61.300 0.017 0.000 1.073 70 I CB 2.224 40.224 38.000 -0.001 0.000 1.251 70 I HN 0.547 nan 8.210 nan 0.000 0.426 71 S N 7.314 123.022 115.700 0.014 0.000 2.614 71 S HA 0.554 5.024 4.470 -0.000 0.000 0.288 71 S C -2.784 171.820 174.600 0.007 0.000 1.137 71 S CA -1.420 56.785 58.200 0.008 0.000 0.992 71 S CB 1.915 65.123 63.200 0.013 0.000 1.026 71 S HN 0.332 nan 8.310 nan 0.000 0.486 72 P HA 0.185 nan 4.420 nan 0.000 0.279 72 P C 0.522 177.824 177.300 0.003 0.000 1.318 72 P CA -0.136 62.963 63.100 -0.002 0.000 0.819 72 P CB 0.075 31.768 31.700 -0.011 0.000 0.927 73 T N 0.000 114.559 114.554 0.009 0.000 0.000 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 73 T CA 0.000 62.106 62.100 0.010 0.000 0.000 73 T CB 0.000 68.877 68.868 0.015 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000