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 2pyq_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXGKRDDLIA QYADDLRNKC GXEPDXALLE KVTKGCGPAI YNRDASTVAG DATA SEQUENCE SDTAELETIK KNFLXKKLGL ADSESLXGGI QSVIETYGRS ERNKYRAVVY DATA SEQUENCE YXLTKHFGKE SVYG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.897 174.900 -0.005 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 K N 0.290 120.707 120.400 0.029 0.000 2.147 3 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 3 K C 2.440 179.071 176.600 0.052 0.000 1.049 3 K CA 1.590 57.907 56.287 0.051 0.000 0.936 3 K CB -0.119 32.447 32.500 0.110 0.000 0.722 3 K HN 0.340 nan 8.250 nan 0.000 0.446 4 R N 0.590 121.169 120.500 0.132 0.000 2.091 4 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 4 R C 1.267 177.521 176.300 -0.076 0.000 1.136 4 R CA 2.167 58.305 56.100 0.064 0.000 0.959 4 R CB -0.110 30.277 30.300 0.145 0.000 0.856 4 R HN 0.248 nan 8.270 nan 0.000 0.437 5 D N 0.405 120.773 120.400 -0.054 0.000 2.144 5 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 5 D C 1.421 177.636 176.300 -0.141 0.000 0.978 5 D CA 1.067 55.015 54.000 -0.087 0.000 0.833 5 D CB -0.337 40.432 40.800 -0.052 0.000 0.961 5 D HN 0.257 nan 8.370 nan 0.000 0.470 6 D N 0.274 120.593 120.400 -0.135 0.000 2.117 6 D HA -0.083 4.556 4.640 -0.000 0.000 0.197 6 D C 2.360 178.474 176.300 -0.309 0.000 0.987 6 D CA 0.415 54.313 54.000 -0.169 0.000 0.829 6 D CB -0.196 40.534 40.800 -0.118 0.000 0.961 6 D HN 0.242 nan 8.370 nan 0.000 0.460 7 L N 0.439 121.417 121.223 -0.409 0.000 2.027 7 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 7 L C 2.580 178.736 176.870 -1.189 0.000 1.074 7 L CA 0.653 55.000 54.840 -0.822 0.000 0.745 7 L CB -0.329 41.278 42.059 -0.753 0.000 0.898 7 L HN -0.008 nan 8.230 nan 0.000 0.433 8 I N 0.111 120.266 120.570 -0.691 0.000 2.163 8 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 8 I C 2.843 178.766 176.117 -0.322 0.000 1.085 8 I CA 1.355 62.414 61.300 -0.402 0.000 1.347 8 I CB -0.539 37.357 38.000 -0.174 0.000 1.044 8 I HN 0.227 nan 8.210 nan 0.000 0.408 9 A N 0.092 122.748 122.820 -0.274 0.000 1.883 9 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 9 A C 2.244 179.714 177.584 -0.190 0.000 1.186 9 A CA 2.121 54.048 52.037 -0.183 0.000 0.624 9 A CB -0.689 18.226 19.000 -0.142 0.000 0.822 9 A HN 0.429 nan 8.150 nan 0.000 0.444 10 Q N -1.121 118.503 119.800 -0.294 0.000 2.084 10 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 10 Q C 1.783 177.723 176.000 -0.099 0.000 0.978 10 Q CA 2.099 57.763 55.803 -0.232 0.000 0.844 10 Q CB -0.560 27.942 28.738 -0.393 0.000 0.898 10 Q HN 0.714 nan 8.270 nan 0.000 0.426 11 Y N -0.260 119.897 120.300 -0.238 0.000 2.181 11 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 11 Y C 2.339 178.125 175.900 -0.191 0.000 1.146 11 Y CA 0.822 58.802 58.100 -0.199 0.000 1.164 11 Y CB -1.443 36.880 38.460 -0.228 0.000 0.982 11 Y HN 0.245 nan 8.280 nan 0.000 0.515 12 A N -0.023 122.774 122.820 -0.037 0.000 1.902 12 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 12 A C 1.992 179.532 177.584 -0.073 0.000 1.181 12 A CA 2.003 53.981 52.037 -0.098 0.000 0.623 12 A CB -1.042 17.901 19.000 -0.095 0.000 0.818 12 A HN 0.460 nan 8.150 nan 0.000 0.443 13 D N -0.506 119.867 120.400 -0.044 0.000 2.117 13 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 13 D C 1.291 177.592 176.300 0.002 0.000 0.987 13 D CA 1.472 55.461 54.000 -0.019 0.000 0.829 13 D CB -0.080 40.715 40.800 -0.008 0.000 0.961 13 D HN 0.361 nan 8.370 nan 0.000 0.460 14 D N -0.316 120.105 120.400 0.036 0.000 2.117 14 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 14 D C 2.171 178.419 176.300 -0.087 0.000 0.987 14 D CA 0.595 54.626 54.000 0.052 0.000 0.829 14 D CB -0.288 40.622 40.800 0.185 0.000 0.961 14 D HN 0.282 nan 8.370 nan 0.000 0.460 15 L N 0.091 121.229 121.223 -0.142 0.000 2.042 15 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 15 L C 2.583 179.390 176.870 -0.104 0.000 1.076 15 L CA 1.205 55.935 54.840 -0.183 0.000 0.749 15 L CB -0.251 41.650 42.059 -0.263 0.000 0.893 15 L HN -0.015 nan 8.230 nan 0.000 0.432 16 R N -0.046 120.411 120.500 -0.072 0.000 2.057 16 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 16 R C 1.900 178.187 176.300 -0.021 0.000 1.136 16 R CA 1.589 57.666 56.100 -0.040 0.000 0.952 16 R CB 0.028 30.308 30.300 -0.033 0.000 0.848 16 R HN 0.348 nan 8.270 nan 0.000 0.430 17 N N -0.047 118.647 118.700 -0.010 0.000 2.392 17 N HA -0.009 4.730 4.740 -0.000 0.000 0.177 17 N C 0.801 176.326 175.510 0.025 0.000 1.066 17 N CA 0.779 53.834 53.050 0.010 0.000 0.895 17 N CB 0.497 38.994 38.487 0.017 0.000 0.988 17 N HN 0.286 nan 8.380 nan 0.000 0.457 18 K N -0.666 119.750 120.400 0.026 0.000 2.387 18 K HA 0.259 4.579 4.320 -0.000 0.000 0.197 18 K C 1.071 177.682 176.600 0.018 0.000 1.127 18 K CA 0.279 56.603 56.287 0.062 0.000 0.950 18 K CB 0.665 33.269 32.500 0.173 0.000 1.017 18 K HN 0.046 nan 8.250 nan 0.000 0.519 19 C N 0.979 120.245 119.300 -0.057 0.000 3.070 19 C HA 0.336 4.796 4.460 -0.000 0.000 0.280 19 C C 1.075 176.048 174.990 -0.029 0.000 1.264 19 C CA -0.232 58.742 59.018 -0.073 0.000 1.690 19 C CB -0.501 27.135 27.740 -0.173 0.000 2.049 19 C HN 0.708 nan 8.230 nan 0.000 0.636 23 P HA 0.184 nan 4.420 nan 0.000 0.276 23 P C -0.620 176.695 177.300 0.026 0.000 1.230 23 P CA -0.107 62.951 63.100 -0.069 0.000 0.776 23 P CB 1.076 32.665 31.700 -0.186 0.000 0.888 27 L N 0.413 121.685 121.223 0.082 0.000 2.056 27 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 27 L C 2.123 179.036 176.870 0.072 0.000 1.078 27 L CA 2.574 57.450 54.840 0.060 0.000 0.749 27 L CB -0.576 41.529 42.059 0.076 0.000 0.901 27 L HN 0.513 nan 8.230 nan 0.000 0.433 28 L N -0.176 121.154 121.223 0.177 0.000 2.042 28 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 28 L C 2.355 179.245 176.870 0.034 0.000 1.076 28 L CA 1.862 56.760 54.840 0.096 0.000 0.749 28 L CB -0.761 41.240 42.059 -0.096 0.000 0.893 28 L HN 0.416 nan 8.230 nan 0.000 0.432 29 E N -0.570 119.647 120.200 0.028 0.000 2.077 29 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 29 E C 2.132 178.751 176.600 0.032 0.000 0.989 29 E CA 1.531 57.950 56.400 0.031 0.000 0.800 29 E CB -0.099 29.619 29.700 0.030 0.000 0.746 29 E HN 0.511 nan 8.360 nan 0.000 0.452 30 K N 0.298 120.703 120.400 0.009 0.000 2.057 30 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 30 K C 2.163 178.732 176.600 -0.051 0.000 1.050 30 K CA 1.027 57.330 56.287 0.027 0.000 0.935 30 K CB -0.060 32.471 32.500 0.052 0.000 0.715 30 K HN -0.038 nan 8.250 nan 0.000 0.439 31 V N 1.293 121.033 119.914 -0.290 0.000 2.295 31 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 31 V C 2.118 178.227 176.094 0.025 0.000 1.049 31 V CA 2.142 64.290 62.300 -0.252 0.000 1.024 31 V CB -0.649 31.052 31.823 -0.204 0.000 0.648 31 V HN 0.405 nan 8.190 nan 0.000 0.447 32 T N -0.516 114.050 114.554 0.019 0.000 2.708 32 T HA -0.262 4.088 4.350 -0.000 0.000 0.266 32 T C 1.967 176.709 174.700 0.071 0.000 1.037 32 T CA 1.939 64.069 62.100 0.049 0.000 1.146 32 T CB -0.220 68.713 68.868 0.108 0.000 0.865 32 T HN 0.444 nan 8.240 nan 0.000 0.435 33 K N 0.562 121.017 120.400 0.092 0.000 2.057 33 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 33 K C 2.482 179.174 176.600 0.154 0.000 1.049 33 K CA 1.400 57.757 56.287 0.116 0.000 0.931 33 K CB -0.523 32.047 32.500 0.117 0.000 0.714 33 K HN 0.358 nan 8.250 nan 0.000 0.440 34 G N 0.139 109.071 108.800 0.220 0.000 2.448 34 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 34 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 34 G C 1.409 176.458 174.900 0.248 0.000 1.127 34 G CA 0.859 46.131 45.100 0.287 0.000 0.766 34 G HN 0.416 nan 8.290 nan 0.000 0.552 35 C N 0.053 119.465 119.300 0.186 0.000 2.456 35 C HA 0.403 4.863 4.460 -0.000 0.000 0.279 35 C C 2.211 177.257 174.990 0.094 0.000 1.427 35 C CA 0.081 59.172 59.018 0.121 0.000 1.778 35 C CB -1.343 26.388 27.740 -0.015 0.000 1.842 35 C HN 0.869 nan 8.230 nan 0.000 0.531 36 G N 1.611 110.473 108.800 0.104 0.000 2.547 36 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.271 36 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.271 36 G C -1.135 173.836 174.900 0.118 0.000 1.209 36 G CA 0.346 45.515 45.100 0.115 0.000 0.959 36 G HN 0.224 nan 8.290 nan 0.000 0.563 37 P HA 0.143 nan 4.420 nan 0.000 0.233 37 P C 1.863 179.251 177.300 0.147 0.000 1.167 37 P CA 2.084 65.318 63.100 0.223 0.000 0.770 37 P CB -0.369 31.436 31.700 0.174 0.000 0.837 38 A N 1.723 124.583 122.820 0.067 0.000 1.958 38 A HA -0.212 4.107 4.320 -0.000 0.000 0.221 38 A C 2.219 179.787 177.584 -0.028 0.000 1.178 38 A CA 1.976 54.026 52.037 0.022 0.000 0.642 38 A CB -1.654 17.345 19.000 -0.003 0.000 0.816 38 A HN 0.415 nan 8.150 nan 0.000 0.453 39 I N -4.599 115.894 120.570 -0.128 0.000 2.493 39 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 39 I C 1.899 177.852 176.117 -0.273 0.000 1.160 39 I CA 1.523 62.686 61.300 -0.229 0.000 1.445 39 I CB -0.425 37.372 38.000 -0.339 0.000 1.086 39 I HN 0.269 nan 8.210 nan 0.000 0.433 40 Y N 0.878 121.208 120.300 0.049 0.000 2.500 40 Y HA 0.231 4.781 4.550 -0.000 0.000 0.270 40 Y C 1.090 177.010 175.900 0.034 0.000 1.134 40 Y CA -0.348 57.772 58.100 0.033 0.000 1.293 40 Y CB -0.441 38.032 38.460 0.022 0.000 1.063 40 Y HN 0.232 nan 8.280 nan 0.000 0.534 41 N N 1.294 120.083 118.700 0.148 0.000 2.419 41 N HA 0.047 4.787 4.740 -0.000 0.000 0.264 41 N C 1.171 176.724 175.510 0.072 0.000 1.031 41 N CA 0.003 53.113 53.050 0.100 0.000 0.951 41 N CB 1.015 39.551 38.487 0.080 0.000 1.101 41 N HN 0.091 nan 8.380 nan 0.000 0.488 42 R N 3.770 124.309 120.500 0.065 0.000 2.097 42 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 42 R C 0.691 177.011 176.300 0.033 0.000 1.135 42 R CA 2.154 58.286 56.100 0.054 0.000 0.934 42 R CB -0.412 29.913 30.300 0.041 0.000 0.846 42 R HN 0.618 nan 8.270 nan 0.000 0.431 43 D N -0.612 119.801 120.400 0.021 0.000 2.149 43 D HA 0.003 4.643 4.640 -0.000 0.000 0.201 43 D C 1.542 177.841 176.300 -0.002 0.000 0.972 43 D CA 1.612 55.614 54.000 0.004 0.000 0.835 43 D CB -0.229 40.574 40.800 0.005 0.000 0.966 43 D HN 0.422 nan 8.370 nan 0.000 0.476 44 A N 0.399 123.225 122.820 0.010 0.000 2.119 44 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 44 A C 2.133 179.701 177.584 -0.026 0.000 1.152 44 A CA 1.430 53.466 52.037 -0.002 0.000 0.708 44 A CB -0.441 18.569 19.000 0.016 0.000 0.805 44 A HN 0.269 nan 8.150 nan 0.000 0.460 45 S N -0.423 115.278 115.700 0.002 0.000 2.453 45 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 45 S C 1.003 175.616 174.600 0.021 0.000 1.005 45 S CA 0.961 59.179 58.200 0.030 0.000 0.949 45 S CB -0.809 62.465 63.200 0.123 0.000 0.774 45 S HN 0.737 nan 8.310 nan 0.000 0.510 46 T N -1.137 113.388 114.554 -0.049 0.000 2.930 46 T HA 0.736 5.086 4.350 -0.000 0.000 0.290 46 T C -0.792 173.828 174.700 -0.134 0.000 1.052 46 T CA -0.849 61.169 62.100 -0.137 0.000 1.017 46 T CB 1.784 70.525 68.868 -0.213 0.000 1.137 46 T HN -0.022 nan 8.240 nan 0.000 0.511 47 V N 1.413 121.231 119.914 -0.160 0.000 2.417 47 V HA 0.683 4.803 4.120 -0.000 0.000 0.291 47 V C 0.447 176.471 176.094 -0.117 0.000 1.024 47 V CA -1.031 61.202 62.300 -0.112 0.000 0.861 47 V CB 1.227 32.997 31.823 -0.087 0.000 0.985 47 V HN 1.253 nan 8.190 nan 0.000 0.436 48 A N 3.710 126.483 122.820 -0.077 0.000 2.539 48 A HA 0.531 4.851 4.320 -0.000 0.000 0.306 48 A C 1.517 179.069 177.584 -0.053 0.000 1.392 48 A CA 0.293 52.288 52.037 -0.071 0.000 1.060 48 A CB 0.169 19.140 19.000 -0.049 0.000 1.134 48 A HN 1.123 nan 8.150 nan 0.000 0.542 49 G N 1.445 110.204 108.800 -0.069 0.000 2.470 49 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.220 49 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.220 49 G C 1.217 176.103 174.900 -0.024 0.000 1.121 49 G CA 1.327 46.400 45.100 -0.045 0.000 0.766 49 G HN 1.176 nan 8.290 nan 0.000 0.553 50 S N -1.019 114.665 115.700 -0.027 0.000 2.602 50 S HA 0.246 4.716 4.470 -0.000 0.000 0.240 50 S C -0.288 174.305 174.600 -0.011 0.000 0.992 50 S CA -0.389 57.801 58.200 -0.016 0.000 0.971 50 S CB 0.474 63.662 63.200 -0.020 0.000 0.855 50 S HN 0.200 nan 8.310 nan 0.000 0.481 51 D N 2.101 122.495 120.400 -0.010 0.000 2.317 51 D HA 0.354 4.994 4.640 -0.000 0.000 0.234 51 D C 1.523 177.826 176.300 0.005 0.000 1.112 51 D CA 0.056 54.052 54.000 -0.005 0.000 0.840 51 D CB 1.601 42.395 40.800 -0.009 0.000 1.078 51 D HN 0.189 nan 8.370 nan 0.000 0.486 52 T N 1.355 115.913 114.554 0.006 0.000 2.746 52 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 52 T C 1.941 176.651 174.700 0.016 0.000 1.039 52 T CA 0.928 63.035 62.100 0.012 0.000 1.142 52 T CB -0.377 68.497 68.868 0.010 0.000 0.866 52 T HN 0.349 nan 8.240 nan 0.000 0.444 53 A N 2.002 124.830 122.820 0.014 0.000 1.877 53 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 53 A C 2.320 179.920 177.584 0.026 0.000 1.186 53 A CA 2.130 54.178 52.037 0.018 0.000 0.620 53 A CB -1.035 17.974 19.000 0.015 0.000 0.822 53 A HN 0.619 nan 8.150 nan 0.000 0.443 54 E N 0.361 120.575 120.200 0.024 0.000 2.070 54 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 54 E C 1.830 178.460 176.600 0.050 0.000 1.004 54 E CA 1.750 58.169 56.400 0.033 0.000 0.805 54 E CB -0.443 29.267 29.700 0.017 0.000 0.744 54 E HN 0.594 nan 8.360 nan 0.000 0.451 55 L N 0.380 121.628 121.223 0.043 0.000 2.093 55 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 55 L C 2.458 179.362 176.870 0.056 0.000 1.085 55 L CA 1.199 56.072 54.840 0.055 0.000 0.755 55 L CB -0.605 41.480 42.059 0.043 0.000 0.904 55 L HN 0.163 nan 8.230 nan 0.000 0.435 56 E N -0.110 120.115 120.200 0.042 0.000 2.153 56 E HA -0.145 4.204 4.350 -0.000 0.000 0.194 56 E C 2.173 178.798 176.600 0.042 0.000 0.988 56 E CA 1.527 57.948 56.400 0.036 0.000 0.811 56 E CB -0.365 29.350 29.700 0.025 0.000 0.746 56 E HN 0.450 nan 8.360 nan 0.000 0.466 57 T N 1.642 116.228 114.554 0.053 0.000 2.777 57 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 57 T C 2.145 176.901 174.700 0.093 0.000 1.040 57 T CA 0.677 62.816 62.100 0.065 0.000 1.141 57 T CB -0.164 68.745 68.868 0.068 0.000 0.868 57 T HN 0.100 nan 8.240 nan 0.000 0.444 58 I N 1.071 121.712 120.570 0.118 0.000 2.163 58 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 58 I C 2.608 178.793 176.117 0.113 0.000 1.085 58 I CA 1.418 62.813 61.300 0.159 0.000 1.347 58 I CB -0.330 37.787 38.000 0.195 0.000 1.044 58 I HN 0.214 nan 8.210 nan 0.000 0.408 59 K N 1.951 122.395 120.400 0.073 0.000 2.002 59 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 59 K C 2.236 178.828 176.600 -0.014 0.000 1.048 59 K CA 2.015 58.315 56.287 0.022 0.000 0.930 59 K CB -0.101 32.409 32.500 0.017 0.000 0.714 59 K HN 0.346 nan 8.250 nan 0.000 0.438 60 K N -0.617 119.785 120.400 0.003 0.000 2.062 60 K HA -0.075 4.244 4.320 -0.000 0.000 0.205 60 K C 1.559 178.149 176.600 -0.016 0.000 1.051 60 K CA 1.542 57.821 56.287 -0.013 0.000 0.941 60 K CB -0.163 32.337 32.500 -0.000 0.000 0.719 60 K HN 0.069 nan 8.250 nan 0.000 0.440 61 N N -0.209 118.504 118.700 0.021 0.000 2.305 61 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 61 N C 1.417 176.943 175.510 0.026 0.000 1.019 61 N CA 0.752 53.823 53.050 0.036 0.000 0.869 61 N CB -0.240 38.300 38.487 0.088 0.000 1.000 61 N HN 0.170 nan 8.380 nan 0.000 0.431 62 F N 1.597 121.457 119.950 -0.150 0.000 2.164 62 F HA 0.292 4.819 4.527 -0.000 0.000 0.287 62 F C 0.969 176.626 175.800 -0.238 0.000 1.086 62 F CA 0.144 57.970 58.000 -0.291 0.000 1.249 62 F CB -0.353 38.234 39.000 -0.689 0.000 1.059 62 F HN -0.195 nan 8.300 nan 0.000 0.490 66 K N 0.850 121.105 120.400 -0.241 0.000 2.007 66 K HA 0.235 4.555 4.320 -0.000 0.000 0.206 66 K C 2.019 178.375 176.600 -0.407 0.000 1.047 66 K CA 1.827 57.933 56.287 -0.301 0.000 0.937 66 K CB -0.150 32.172 32.500 -0.297 0.000 0.718 66 K HN 0.345 nan 8.250 nan 0.000 0.438 67 L N -0.386 120.504 121.223 -0.555 0.000 2.418 67 L HA 0.133 4.473 4.340 -0.000 0.000 0.218 67 L C 1.148 177.837 176.870 -0.303 0.000 1.125 67 L CA 0.605 55.169 54.840 -0.460 0.000 0.835 67 L CB -0.135 41.610 42.059 -0.524 0.000 0.953 67 L HN 0.665 nan 8.230 nan 0.000 0.454 68 G N 0.859 109.498 108.800 -0.267 0.000 2.143 68 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.248 68 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.248 68 G C 0.148 174.937 174.900 -0.184 0.000 0.991 68 G CA -0.182 44.803 45.100 -0.192 0.000 0.689 68 G HN 0.224 nan 8.290 nan 0.000 0.522 69 L N 0.689 121.770 121.223 -0.235 0.000 2.380 69 L HA 0.580 4.920 4.340 -0.000 0.000 0.273 69 L C 1.287 178.047 176.870 -0.183 0.000 1.138 69 L CA -0.053 54.646 54.840 -0.235 0.000 0.832 69 L CB 0.991 42.824 42.059 -0.377 0.000 1.124 69 L HN 0.370 nan 8.230 nan 0.000 0.454 70 A N 2.090 124.827 122.820 -0.139 0.000 2.386 70 A HA 0.092 4.412 4.320 -0.000 0.000 0.248 70 A C -0.159 177.362 177.584 -0.104 0.000 1.082 70 A CA -0.439 51.537 52.037 -0.102 0.000 0.789 70 A CB 0.188 19.144 19.000 -0.072 0.000 1.025 70 A HN 0.724 nan 8.150 nan 0.000 0.490 71 D N 0.662 121.015 120.400 -0.078 0.000 2.417 71 D HA 0.399 5.039 4.640 -0.000 0.000 0.250 71 D C 0.134 176.407 176.300 -0.044 0.000 1.166 71 D CA 1.221 55.183 54.000 -0.064 0.000 0.881 71 D CB 0.241 41.014 40.800 -0.045 0.000 1.164 71 D HN 0.711 nan 8.370 nan 0.000 0.467 72 S N 0.918 116.596 115.700 -0.037 0.000 2.615 72 S HA 0.553 5.023 4.470 -0.000 0.000 0.269 72 S C 0.953 175.562 174.600 0.015 0.000 1.161 72 S CA -0.170 58.026 58.200 -0.007 0.000 0.817 72 S CB 0.874 64.074 63.200 0.000 0.000 1.131 72 S HN 0.299 nan 8.310 nan 0.000 0.467 73 E N 1.118 121.337 120.200 0.031 0.000 2.160 73 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 73 E C 2.075 178.727 176.600 0.086 0.000 0.991 73 E CA 2.148 58.577 56.400 0.048 0.000 0.810 73 E CB -1.357 28.369 29.700 0.042 0.000 0.742 73 E HN 1.214 nan 8.360 nan 0.000 0.466 74 S N 0.031 115.800 115.700 0.115 0.000 2.419 74 S HA 0.000 4.470 4.470 -0.000 0.000 0.235 74 S C 1.385 176.185 174.600 0.333 0.000 1.019 74 S CA 0.600 58.931 58.200 0.219 0.000 0.982 74 S CB -0.679 62.676 63.200 0.260 0.000 0.789 74 S HN 0.516 nan 8.310 nan 0.000 0.490 78 G N 1.375 110.243 108.800 0.113 0.000 2.402 78 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.216 78 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.216 78 G C 1.759 176.544 174.900 -0.192 0.000 1.162 78 G CA 1.226 46.181 45.100 -0.242 0.000 0.777 78 G HN 0.436 nan 8.290 nan 0.000 0.539 79 I N 0.350 120.956 120.570 0.059 0.000 2.163 79 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 79 I C 3.034 179.157 176.117 0.011 0.000 1.085 79 I CA 1.086 62.423 61.300 0.062 0.000 1.347 79 I CB -0.173 37.889 38.000 0.103 0.000 1.044 79 I HN 0.136 nan 8.210 nan 0.000 0.408 80 Q N -0.045 119.759 119.800 0.007 0.000 2.084 80 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 80 Q C 2.404 178.390 176.000 -0.023 0.000 0.978 80 Q CA 1.894 57.697 55.803 0.001 0.000 0.844 80 Q CB -0.600 28.146 28.738 0.012 0.000 0.898 80 Q HN 0.441 nan 8.270 nan 0.000 0.426 81 S N 0.484 116.140 115.700 -0.074 0.000 2.356 81 S HA -0.120 4.349 4.470 -0.000 0.000 0.223 81 S C 2.011 176.561 174.600 -0.083 0.000 1.032 81 S CA 1.631 59.775 58.200 -0.093 0.000 1.005 81 S CB -0.181 62.914 63.200 -0.175 0.000 0.867 81 S HN 0.340 nan 8.310 nan 0.000 0.449 82 V N -0.303 119.537 119.914 -0.123 0.000 2.788 82 V HA 0.081 4.201 4.120 -0.000 0.000 0.251 82 V C 2.124 178.253 176.094 0.058 0.000 1.068 82 V CA 0.746 63.017 62.300 -0.050 0.000 1.090 82 V CB -0.808 30.986 31.823 -0.049 0.000 0.710 82 V HN 0.403 nan 8.190 nan 0.000 0.467 83 I N 0.615 121.218 120.570 0.055 0.000 2.226 83 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 83 I C 2.853 179.012 176.117 0.069 0.000 1.100 83 I CA 1.533 62.878 61.300 0.075 0.000 1.374 83 I CB -1.229 36.790 38.000 0.032 0.000 1.057 83 I HN 0.377 nan 8.210 nan 0.000 0.413 84 E N 0.548 120.771 120.200 0.039 0.000 2.085 84 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 84 E C 2.181 178.813 176.600 0.054 0.000 0.994 84 E CA 1.692 58.113 56.400 0.035 0.000 0.801 84 E CB -0.293 29.419 29.700 0.019 0.000 0.743 84 E HN 0.436 nan 8.360 nan 0.000 0.453 85 T N 0.725 115.312 114.554 0.055 0.000 2.746 85 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 85 T C 1.687 176.450 174.700 0.104 0.000 1.039 85 T CA 1.132 63.266 62.100 0.056 0.000 1.142 85 T CB -0.377 68.508 68.868 0.028 0.000 0.866 85 T HN 0.164 nan 8.240 nan 0.000 0.444 86 Y N 1.566 121.865 120.300 -0.003 0.000 2.200 86 Y HA 0.268 4.818 4.550 -0.000 0.000 0.290 86 Y C 1.382 177.275 175.900 -0.011 0.000 1.137 86 Y CA 0.590 58.687 58.100 -0.005 0.000 1.163 86 Y CB -0.377 38.073 38.460 -0.016 0.000 0.988 86 Y HN 0.354 nan 8.280 nan 0.000 0.518 87 G N -0.280 108.616 108.800 0.160 0.000 3.160 87 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.573 87 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.573 87 G C 0.342 175.234 174.900 -0.013 0.000 1.286 87 G CA -0.129 45.004 45.100 0.055 0.000 1.151 87 G HN 0.242 nan 8.290 nan 0.000 0.555 88 R N 1.185 121.679 120.500 -0.010 0.000 2.127 88 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 88 R C 2.616 178.882 176.300 -0.057 0.000 1.134 88 R CA 2.457 58.538 56.100 -0.031 0.000 0.975 88 R CB -0.076 30.215 30.300 -0.016 0.000 0.865 88 R HN 0.874 nan 8.270 nan 0.000 0.447 89 S N -0.252 115.418 115.700 -0.050 0.000 2.605 89 S HA -0.001 4.469 4.470 -0.000 0.000 0.217 89 S C 0.187 174.736 174.600 -0.085 0.000 0.958 89 S CA -0.442 57.722 58.200 -0.058 0.000 0.919 89 S CB 0.251 63.429 63.200 -0.037 0.000 0.780 89 S HN 0.223 nan 8.310 nan 0.000 0.507 90 E N 1.842 121.969 120.200 -0.123 0.000 2.351 90 E HA 0.418 4.768 4.350 -0.000 0.000 0.266 90 E C 1.325 177.792 176.600 -0.222 0.000 1.031 90 E CA 0.432 56.724 56.400 -0.181 0.000 0.911 90 E CB 0.760 30.282 29.700 -0.296 0.000 0.986 90 E HN 0.357 nan 8.360 nan 0.000 0.446 91 R N 4.507 124.898 120.500 -0.181 0.000 2.092 91 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 91 R C 0.519 176.664 176.300 -0.257 0.000 1.119 91 R CA 1.723 57.718 56.100 -0.176 0.000 0.970 91 R CB -0.827 29.403 30.300 -0.117 0.000 0.864 91 R HN 0.621 nan 8.270 nan 0.000 0.440 92 N N 1.342 119.833 118.700 -0.348 0.000 2.898 92 N HA 0.155 4.895 4.740 -0.000 0.000 0.245 92 N C -1.396 173.620 175.510 -0.822 0.000 1.185 92 N CA -0.199 52.513 53.050 -0.565 0.000 0.879 92 N CB 1.380 39.541 38.487 -0.545 0.000 1.157 92 N HN 0.405 nan 8.380 nan 0.000 0.503 93 K N 2.011 121.966 120.400 -0.742 0.000 2.219 93 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 93 K C -0.461 175.874 176.600 -0.441 0.000 1.104 93 K CA -0.383 55.376 56.287 -0.881 0.000 0.925 93 K CB 0.310 32.372 32.500 -0.730 0.000 1.261 93 K HN 0.256 nan 8.250 nan 0.000 0.445 94 Y N 1.687 121.993 120.300 0.011 0.000 2.526 94 Y HA -0.048 4.502 4.550 -0.000 0.000 0.330 94 Y C 1.815 177.593 175.900 -0.204 0.000 1.156 94 Y CA 0.036 58.096 58.100 -0.067 0.000 1.419 94 Y CB 0.335 38.763 38.460 -0.054 0.000 1.250 94 Y HN 0.497 nan 8.280 nan 0.000 0.540 95 R N 2.369 122.758 120.500 -0.185 0.000 2.091 95 R HA -0.245 4.095 4.340 -0.000 0.000 0.238 95 R C 2.051 177.951 176.300 -0.666 0.000 1.136 95 R CA 1.584 57.387 56.100 -0.495 0.000 0.959 95 R CB -0.290 29.659 30.300 -0.586 0.000 0.856 95 R HN 0.919 nan 8.270 nan 0.000 0.437 96 A N 0.055 122.502 122.820 -0.622 0.000 1.940 96 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 96 A C 2.250 179.585 177.584 -0.415 0.000 1.176 96 A CA 1.665 53.337 52.037 -0.610 0.000 0.631 96 A CB -0.476 17.977 19.000 -0.912 0.000 0.814 96 A HN 0.242 nan 8.150 nan 0.000 0.446 97 V N -0.496 119.174 119.914 -0.406 0.000 2.307 97 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 97 V C 2.569 178.640 176.094 -0.037 0.000 1.045 97 V CA 1.911 64.093 62.300 -0.197 0.000 1.024 97 V CB -0.785 30.951 31.823 -0.145 0.000 0.651 97 V HN 0.369 nan 8.190 nan 0.000 0.449 98 V N -0.949 118.978 119.914 0.023 0.000 2.332 98 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 98 V C 2.323 178.527 176.094 0.182 0.000 1.055 98 V CA 2.030 64.400 62.300 0.116 0.000 1.038 98 V CB -0.807 31.088 31.823 0.121 0.000 0.651 98 V HN 0.487 nan 8.190 nan 0.000 0.450 99 Y N -1.091 119.094 120.300 -0.191 0.000 2.242 99 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 99 Y C 1.548 177.460 175.900 0.020 0.000 1.137 99 Y CA -0.102 57.784 58.100 -0.357 0.000 1.181 99 Y CB -1.034 36.958 38.460 -0.780 0.000 0.989 99 Y HN 0.347 nan 8.280 nan 0.000 0.527 103 T N 0.802 115.558 114.554 0.337 0.000 2.684 103 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 103 T C 1.725 176.486 174.700 0.102 0.000 1.036 103 T CA 1.426 63.673 62.100 0.246 0.000 1.148 103 T CB -0.063 68.946 68.868 0.234 0.000 0.863 103 T HN 0.100 nan 8.240 nan 0.000 0.436 104 K N 0.400 120.777 120.400 -0.038 0.000 2.097 104 K HA -0.059 4.260 4.320 -0.000 0.000 0.205 104 K C 2.149 178.736 176.600 -0.022 0.000 1.050 104 K CA 1.306 57.547 56.287 -0.077 0.000 0.938 104 K CB -0.667 31.738 32.500 -0.159 0.000 0.718 104 K HN 0.505 nan 8.250 nan 0.000 0.442 105 H N -0.312 118.692 119.070 -0.109 0.000 2.387 105 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 105 H C 1.041 176.152 175.328 -0.362 0.000 1.099 105 H CA 1.754 57.640 56.048 -0.270 0.000 1.315 105 H CB -0.034 29.481 29.762 -0.413 0.000 1.380 105 H HN 0.062 nan 8.280 nan 0.000 0.513 106 F N -0.535 119.447 119.950 0.054 0.000 2.693 106 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 106 F C 1.714 177.492 175.800 -0.036 0.000 1.097 106 F CA 0.484 58.480 58.000 -0.005 0.000 1.330 106 F CB 0.295 39.322 39.000 0.044 0.000 1.067 106 F HN 0.323 nan 8.300 nan 0.000 0.565 107 G N 1.056 109.902 108.800 0.077 0.000 2.295 107 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.287 107 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.287 107 G C 0.896 175.828 174.900 0.053 0.000 1.055 107 G CA 0.054 45.176 45.100 0.037 0.000 0.922 107 G HN 0.229 nan 8.290 nan 0.000 0.503 108 K N -0.452 119.996 120.400 0.080 0.000 2.576 108 K HA 0.206 4.526 4.320 -0.000 0.000 0.209 108 K C 1.545 178.193 176.600 0.080 0.000 1.049 108 K CA 0.053 56.371 56.287 0.052 0.000 1.140 108 K CB 0.522 33.039 32.500 0.029 0.000 0.871 108 K HN 0.493 nan 8.250 nan 0.000 0.479 109 E N 0.372 120.621 120.200 0.082 0.000 2.209 109 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 109 E C 1.757 178.435 176.600 0.129 0.000 0.993 109 E CA 1.552 58.028 56.400 0.126 0.000 0.819 109 E CB -0.137 29.596 29.700 0.055 0.000 0.745 109 E HN 0.283 nan 8.360 nan 0.000 0.477 110 S N 0.111 115.842 115.700 0.053 0.000 2.420 110 S HA -0.182 4.288 4.470 -0.000 0.000 0.237 110 S C 2.093 176.682 174.600 -0.018 0.000 1.023 110 S CA 1.128 59.340 58.200 0.020 0.000 0.991 110 S CB -0.644 62.552 63.200 -0.006 0.000 0.792 110 S HN 0.121 nan 8.310 nan 0.000 0.488 111 V N 0.229 120.094 119.914 -0.081 0.000 2.568 111 V HA -0.158 3.962 4.120 -0.000 0.000 0.253 111 V C 1.766 177.643 176.094 -0.362 0.000 1.072 111 V CA 1.648 63.786 62.300 -0.270 0.000 1.084 111 V CB -1.081 30.482 31.823 -0.434 0.000 0.676 111 V HN 0.619 nan 8.190 nan 0.000 0.469 112 Y N 0.137 120.445 120.300 0.014 0.000 2.468 112 Y HA 0.501 5.051 4.550 -0.000 0.000 0.268 112 Y C 1.500 177.417 175.900 0.029 0.000 1.177 112 Y CA 0.261 58.382 58.100 0.034 0.000 1.265 112 Y CB -0.179 38.314 38.460 0.056 0.000 1.103 112 Y HN 0.319 nan 8.280 nan 0.000 0.522 113 G N 0.000 108.862 108.800 0.103 0.000 5.446 113 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 113 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 113 G CA 0.000 45.141 45.100 0.069 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925