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 1jyo_1_E DATA FIRST_RESID 36 DATA SEQUENCE DKAYVAPEKF SSKVLTWLGK MPLFKNTEVV QKHTENIRVQ DQKILQTFLH DATA SEQUENCE ALTEKYGETA VNDALLMSRI NMNKPLTQRL AVQITECVKA ADEGFINLIK DATA SEQUENCE SK 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 36 D HA 0.000 nan 4.640 nan 0.000 0.175 36 D C 0.000 176.372 176.300 0.120 0.000 2.045 36 D CA 0.000 54.036 54.000 0.061 0.000 0.868 36 D CB 0.000 40.804 40.800 0.006 0.000 0.688 37 K N 0.304 120.695 120.400 -0.015 0.000 2.556 37 K HA 0.864 5.181 4.320 -0.005 0.000 0.274 37 K C -1.775 174.709 176.600 -0.193 0.000 0.966 37 K CA -0.576 55.645 56.287 -0.109 0.000 0.865 37 K CB 2.137 34.535 32.500 -0.170 0.000 1.444 37 K HN -0.006 nan 8.250 nan 0.000 0.433 38 A N 2.028 124.720 122.820 -0.212 0.000 2.301 38 A HA 0.614 4.930 4.320 -0.005 0.000 0.298 38 A C -1.362 176.160 177.584 -0.103 0.000 1.185 38 A CA -0.128 51.827 52.037 -0.138 0.000 0.830 38 A CB 0.010 18.944 19.000 -0.110 0.000 1.112 38 A HN 0.496 nan 8.150 nan 0.000 0.508 39 Y N 1.375 121.665 120.300 -0.016 0.000 2.341 39 Y HA 0.447 4.995 4.550 -0.004 0.000 0.338 39 Y C 0.048 176.016 175.900 0.114 0.000 0.965 39 Y CA -0.844 57.311 58.100 0.092 0.000 1.108 39 Y CB 1.850 40.441 38.460 0.219 0.000 1.180 39 Y HN 0.388 nan 8.280 nan 0.000 0.458 40 V N 3.626 123.660 119.914 0.200 0.000 2.432 40 V HA 0.591 4.708 4.120 -0.005 0.000 0.275 40 V C 0.403 176.588 176.094 0.152 0.000 1.043 40 V CA -1.109 61.281 62.300 0.149 0.000 0.925 40 V CB 0.923 32.797 31.823 0.085 0.000 0.985 40 V HN 0.922 nan 8.190 nan 0.000 0.466 41 A N 7.770 130.672 122.820 0.136 0.000 2.477 41 A HA 0.434 4.750 4.320 -0.005 0.000 0.246 41 A C -0.416 177.220 177.584 0.088 0.000 1.078 41 A CA -0.817 51.284 52.037 0.107 0.000 0.770 41 A CB 0.017 19.067 19.000 0.084 0.000 1.011 41 A HN 0.769 nan 8.150 nan 0.000 0.494 42 P HA -0.082 nan 4.420 nan 0.000 0.217 42 P C 0.149 177.484 177.300 0.058 0.000 1.150 42 P CA 1.137 64.274 63.100 0.062 0.000 0.832 42 P CB 0.256 31.989 31.700 0.055 0.000 0.787 43 E N 0.124 120.361 120.200 0.062 0.000 2.202 43 E HA 0.291 4.638 4.350 -0.005 0.000 0.272 43 E C -0.140 176.514 176.600 0.090 0.000 0.951 43 E CA -0.901 55.538 56.400 0.065 0.000 0.813 43 E CB 1.687 31.422 29.700 0.059 0.000 1.151 43 E HN 0.048 nan 8.360 nan 0.000 0.398 44 K N 1.159 121.612 120.400 0.087 0.000 2.276 44 K HA 0.184 4.500 4.320 -0.005 0.000 0.259 44 K C -0.608 176.100 176.600 0.180 0.000 1.001 44 K CA 0.083 56.437 56.287 0.112 0.000 0.927 44 K CB 0.454 32.994 32.500 0.066 0.000 0.969 44 K HN 0.308 nan 8.250 nan 0.000 0.490 45 F N 0.415 120.377 119.950 0.019 0.000 2.518 45 F HA 0.144 4.669 4.527 -0.004 0.000 0.323 45 F C -0.241 175.567 175.800 0.013 0.000 1.129 45 F CA -0.640 57.369 58.000 0.015 0.000 0.920 45 F CB 1.300 40.311 39.000 0.019 0.000 1.160 45 F HN 0.664 nan 8.300 nan 0.000 0.440 46 S N 3.412 118.738 115.700 -0.623 0.000 3.581 46 S HA -0.265 4.202 4.470 -0.005 0.000 0.354 46 S C 0.853 175.327 174.600 -0.211 0.000 1.059 46 S CA 1.349 59.250 58.200 -0.499 0.000 1.060 46 S CB -1.796 61.001 63.200 -0.672 0.000 0.908 46 S HN 1.804 nan 8.310 nan 0.000 0.475 47 S N -1.465 114.165 115.700 -0.116 0.000 3.261 47 S HA -0.230 4.237 4.470 -0.005 0.000 0.287 47 S C -0.062 174.527 174.600 -0.018 0.000 1.281 47 S CA 1.978 60.148 58.200 -0.050 0.000 1.053 47 S CB -0.925 62.242 63.200 -0.055 0.000 1.251 47 S HN 0.826 nan 8.310 nan 0.000 0.659 48 K N 0.504 120.906 120.400 0.002 0.000 2.385 48 K HA 0.648 4.965 4.320 -0.005 0.000 0.248 48 K C -0.331 176.322 176.600 0.090 0.000 0.955 48 K CA -0.817 55.495 56.287 0.042 0.000 0.816 48 K CB 1.992 34.520 32.500 0.046 0.000 1.250 48 K HN 0.043 nan 8.250 nan 0.000 0.434 49 V N 3.015 122.975 119.914 0.077 0.000 2.479 49 V HA 0.034 4.151 4.120 -0.005 0.000 0.281 49 V C -0.268 175.894 176.094 0.113 0.000 1.031 49 V CA -0.288 62.064 62.300 0.087 0.000 1.038 49 V CB 0.368 32.229 31.823 0.063 0.000 0.981 49 V HN 0.465 nan 8.190 nan 0.000 0.478 50 L N 6.282 127.585 121.223 0.134 0.000 2.282 50 L HA 0.665 5.002 4.340 -0.005 0.000 0.288 50 L C 0.119 177.063 176.870 0.123 0.000 1.033 50 L CA 0.764 55.685 54.840 0.136 0.000 0.807 50 L CB 1.685 43.821 42.059 0.128 0.000 1.209 50 L HN 0.700 nan 8.230 nan 0.000 0.423 51 T N 4.330 118.964 114.554 0.134 0.000 2.848 51 T HA 0.268 4.615 4.350 -0.005 0.000 0.285 51 T C -1.640 173.202 174.700 0.237 0.000 0.995 51 T CA -0.124 62.075 62.100 0.164 0.000 0.970 51 T CB 0.821 69.757 68.868 0.114 0.000 0.976 51 T HN 0.581 nan 8.240 nan 0.000 0.441 52 W N 5.476 126.822 121.300 0.076 0.000 2.316 52 W HA 0.442 5.099 4.660 -0.006 0.000 0.308 52 W C -0.002 176.584 176.519 0.113 0.000 1.106 52 W CA -1.598 55.789 57.345 0.069 0.000 1.262 52 W CB 0.102 29.581 29.460 0.033 0.000 1.233 52 W HN 0.649 nan 8.180 nan 0.000 0.447 53 L N 6.979 128.140 121.223 -0.103 0.000 2.610 53 L HA 0.192 4.529 4.340 -0.005 0.000 0.232 53 L C 1.456 178.002 176.870 -0.540 0.000 1.149 53 L CA 0.704 55.403 54.840 -0.235 0.000 0.872 53 L CB -1.307 40.705 42.059 -0.078 0.000 0.992 53 L HN 0.799 nan 8.230 nan 0.000 0.447 54 G N 0.619 108.596 108.800 -1.371 0.000 2.796 54 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.571 54 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.571 54 G C -0.483 174.113 174.900 -0.508 0.000 1.370 54 G CA -0.810 43.416 45.100 -1.455 0.000 0.856 54 G HN 0.145 nan 8.290 nan 0.000 0.538 55 K N -0.537 119.745 120.400 -0.197 0.000 2.382 55 K HA 0.385 4.702 4.320 -0.005 0.000 0.275 55 K C 0.420 177.048 176.600 0.048 0.000 1.009 55 K CA 0.010 56.322 56.287 0.042 0.000 0.970 55 K CB 0.655 33.198 32.500 0.071 0.000 0.934 55 K HN 0.418 nan 8.250 nan 0.000 0.479 56 M N 4.159 123.780 119.600 0.036 0.000 2.363 56 M HA 0.280 4.757 4.480 -0.005 0.000 0.343 56 M C -2.108 174.177 176.300 -0.025 0.000 1.165 56 M CA -2.334 53.013 55.300 0.077 0.000 1.046 56 M CB 1.134 33.787 32.600 0.090 0.000 1.648 56 M HN 0.434 nan 8.290 nan 0.000 0.452 57 P HA 0.063 nan 4.420 nan 0.000 0.271 57 P C -0.797 176.454 177.300 -0.083 0.000 1.233 57 P CA -0.624 62.447 63.100 -0.048 0.000 0.789 57 P CB 0.364 32.048 31.700 -0.026 0.000 0.951 58 L N 1.550 122.721 121.223 -0.087 0.000 2.601 58 L HA -0.085 4.252 4.340 -0.005 0.000 0.277 58 L C 1.217 178.113 176.870 0.043 0.000 1.219 58 L CA 0.559 55.340 54.840 -0.099 0.000 0.915 58 L CB -0.753 41.280 42.059 -0.044 0.000 1.160 58 L HN 0.210 nan 8.230 nan 0.000 0.494 59 F N 3.416 123.374 119.950 0.013 0.000 2.250 59 F HA -0.210 4.315 4.527 -0.004 0.000 0.301 59 F C 2.070 177.885 175.800 0.025 0.000 1.077 59 F CA 1.558 59.568 58.000 0.016 0.000 1.348 59 F CB -0.888 38.125 39.000 0.022 0.000 1.040 59 F HN 0.713 nan 8.300 nan 0.000 0.509 60 K N 0.233 120.756 120.400 0.206 0.000 2.103 60 K HA -0.176 4.141 4.320 -0.005 0.000 0.207 60 K C 0.264 176.924 176.600 0.099 0.000 1.048 60 K CA 1.642 58.005 56.287 0.127 0.000 0.930 60 K CB -0.571 31.980 32.500 0.084 0.000 0.716 60 K HN 0.098 nan 8.250 nan 0.000 0.444 61 N N 2.405 121.160 118.700 0.092 0.000 3.050 61 N HA 0.014 4.751 4.740 -0.005 0.000 0.289 61 N C 0.019 175.579 175.510 0.085 0.000 1.209 61 N CA 0.271 53.363 53.050 0.069 0.000 1.154 61 N CB 0.774 39.288 38.487 0.047 0.000 1.444 61 N HN 0.231 nan 8.380 nan 0.000 0.529 62 T N 0.761 115.368 114.554 0.088 0.000 2.649 62 T HA -0.236 4.111 4.350 -0.005 0.000 0.268 62 T C 1.500 176.249 174.700 0.081 0.000 1.036 62 T CA 1.513 63.669 62.100 0.094 0.000 1.157 62 T CB 0.042 68.965 68.868 0.091 0.000 0.861 62 T HN 0.531 nan 8.240 nan 0.000 0.445 63 E N 0.162 120.401 120.200 0.064 0.000 2.208 63 E HA -0.043 4.304 4.350 -0.005 0.000 0.193 63 E C 2.352 178.983 176.600 0.052 0.000 0.988 63 E CA 0.616 57.049 56.400 0.054 0.000 0.828 63 E CB -0.131 29.594 29.700 0.041 0.000 0.763 63 E HN 0.306 nan 8.360 nan 0.000 0.478 64 V N 0.815 120.759 119.914 0.051 0.000 2.358 64 V HA -0.208 3.909 4.120 -0.005 0.000 0.246 64 V C 2.317 178.456 176.094 0.074 0.000 1.047 64 V CA 1.143 63.470 62.300 0.044 0.000 1.035 64 V CB -0.303 31.536 31.823 0.026 0.000 0.658 64 V HN 0.119 nan 8.190 nan 0.000 0.452 65 V N 0.045 120.015 119.914 0.093 0.000 2.261 65 V HA -0.365 3.752 4.120 -0.005 0.000 0.246 65 V C 2.472 178.618 176.094 0.088 0.000 1.047 65 V CA 2.518 64.892 62.300 0.123 0.000 1.015 65 V CB -0.784 31.119 31.823 0.134 0.000 0.642 65 V HN 0.640 nan 8.190 nan 0.000 0.446 66 Q N 0.401 120.233 119.800 0.053 0.000 2.077 66 Q HA -0.333 4.004 4.340 -0.005 0.000 0.206 66 Q C 2.371 178.399 176.000 0.046 0.000 0.989 66 Q CA 2.537 58.360 55.803 0.033 0.000 0.853 66 Q CB -0.205 28.561 28.738 0.048 0.000 0.907 66 Q HN 0.626 nan 8.270 nan 0.000 0.418 67 K N -0.681 119.756 120.400 0.063 0.000 2.097 67 K HA -0.229 4.088 4.320 -0.005 0.000 0.206 67 K C 2.142 178.804 176.600 0.103 0.000 1.049 67 K CA 1.661 57.986 56.287 0.064 0.000 0.933 67 K CB -0.299 32.233 32.500 0.053 0.000 0.717 67 K HN 0.449 nan 8.250 nan 0.000 0.442 68 H N -0.835 118.233 119.070 -0.004 0.000 2.357 68 H HA -0.075 4.478 4.556 -0.006 0.000 0.301 68 H C 1.349 176.668 175.328 -0.016 0.000 1.082 68 H CA 1.533 57.574 56.048 -0.012 0.000 1.342 68 H CB 0.303 30.058 29.762 -0.011 0.000 1.389 68 H HN 0.213 nan 8.280 nan 0.000 0.511 69 T N 0.659 115.192 114.554 -0.036 0.000 2.849 69 T HA -0.142 4.205 4.350 -0.005 0.000 0.270 69 T C 1.562 176.212 174.700 -0.084 0.000 1.066 69 T CA 1.621 63.656 62.100 -0.109 0.000 1.130 69 T CB -0.107 68.727 68.868 -0.057 0.000 0.864 69 T HN 0.555 nan 8.240 nan 0.000 0.481 70 E N 0.855 121.034 120.200 -0.035 0.000 2.122 70 E HA 0.014 4.361 4.350 -0.005 0.000 0.190 70 E C 1.846 178.429 176.600 -0.028 0.000 0.977 70 E CA 0.436 56.823 56.400 -0.023 0.000 0.820 70 E CB -0.011 29.690 29.700 0.001 0.000 0.770 70 E HN 0.366 nan 8.360 nan 0.000 0.462 71 N N 0.736 119.427 118.700 -0.015 0.000 2.521 71 N HA -0.013 4.724 4.740 -0.005 0.000 0.188 71 N C 0.179 175.662 175.510 -0.045 0.000 1.146 71 N CA 0.400 53.448 53.050 -0.003 0.000 0.893 71 N CB 0.224 38.748 38.487 0.061 0.000 0.975 71 N HN 0.131 nan 8.380 nan 0.000 0.451 72 I N 0.691 121.194 120.570 -0.112 0.000 2.525 72 I HA 0.160 4.327 4.170 -0.005 0.000 0.301 72 I C 0.107 176.165 176.117 -0.098 0.000 0.992 72 I CA -1.303 59.914 61.300 -0.139 0.000 1.162 72 I CB 1.135 38.981 38.000 -0.257 0.000 1.332 72 I HN -0.196 nan 8.210 nan 0.000 0.458 73 R N 5.453 125.902 120.500 -0.085 0.000 2.824 73 R HA 0.283 4.620 4.340 -0.005 0.000 0.240 73 R C -1.036 175.233 176.300 -0.052 0.000 1.548 73 R CA -0.014 56.049 56.100 -0.061 0.000 1.119 73 R CB -0.239 30.027 30.300 -0.057 0.000 1.189 73 R HN 0.425 nan 8.270 nan 0.000 0.596 74 V N 2.267 122.154 119.914 -0.046 0.000 2.623 74 V HA 0.055 4.172 4.120 -0.005 0.000 0.304 74 V C 0.672 176.753 176.094 -0.022 0.000 1.054 74 V CA -0.551 61.730 62.300 -0.032 0.000 0.882 74 V CB 2.092 33.892 31.823 -0.038 0.000 1.002 74 V HN 0.707 nan 8.190 nan 0.000 0.424 75 Q N 2.921 122.713 119.800 -0.013 0.000 1.941 75 Q HA -0.059 4.278 4.340 -0.005 0.000 0.201 75 Q C 0.133 176.129 176.000 -0.007 0.000 0.982 75 Q CA 1.916 57.713 55.803 -0.009 0.000 0.839 75 Q CB 0.126 28.860 28.738 -0.006 0.000 0.904 75 Q HN 0.876 nan 8.270 nan 0.000 0.427 76 D N 1.314 121.711 120.400 -0.005 0.000 2.597 76 D HA -0.030 4.606 4.640 -0.005 0.000 0.228 76 D C 0.323 176.623 176.300 -0.000 0.000 1.120 76 D CA 0.345 54.343 54.000 -0.003 0.000 1.083 76 D CB 0.369 41.167 40.800 -0.004 0.000 1.116 76 D HN 0.332 nan 8.370 nan 0.000 0.487 77 Q N 0.792 120.590 119.800 -0.003 0.000 2.224 77 Q HA -0.136 4.200 4.340 -0.005 0.000 0.203 77 Q C 1.388 177.390 176.000 0.004 0.000 0.970 77 Q CA 1.103 56.903 55.803 -0.006 0.000 0.865 77 Q CB 0.350 29.082 28.738 -0.010 0.000 0.922 77 Q HN 0.250 nan 8.270 nan 0.000 0.445 78 K N -0.293 120.114 120.400 0.011 0.000 2.116 78 K HA -0.037 4.279 4.320 -0.005 0.000 0.203 78 K C 1.871 178.492 176.600 0.033 0.000 1.052 78 K CA 0.552 56.853 56.287 0.024 0.000 0.952 78 K CB 0.181 32.694 32.500 0.022 0.000 0.729 78 K HN 0.187 nan 8.250 nan 0.000 0.446 79 I N 1.406 121.990 120.570 0.025 0.000 2.226 79 I HA -0.223 3.944 4.170 -0.005 0.000 0.245 79 I C 2.347 178.501 176.117 0.062 0.000 1.100 79 I CA 0.979 62.296 61.300 0.029 0.000 1.374 79 I CB -0.864 37.136 38.000 0.000 0.000 1.057 79 I HN 0.137 nan 8.210 nan 0.000 0.413 80 L N 0.988 122.243 121.223 0.054 0.000 1.955 80 L HA -0.254 4.083 4.340 -0.005 0.000 0.213 80 L C 2.590 179.490 176.870 0.050 0.000 1.072 80 L CA 1.971 56.863 54.840 0.086 0.000 0.755 80 L CB -1.035 41.052 42.059 0.047 0.000 0.888 80 L HN 0.147 nan 8.230 nan 0.000 0.432 81 Q N -0.847 118.935 119.800 -0.030 0.000 2.217 81 Q HA -0.223 4.114 4.340 -0.005 0.000 0.209 81 Q C 2.024 177.893 176.000 -0.218 0.000 0.988 81 Q CA 2.548 58.236 55.803 -0.192 0.000 0.878 81 Q CB -0.568 28.106 28.738 -0.107 0.000 0.909 81 Q HN 0.646 nan 8.270 nan 0.000 0.424 82 T N -0.123 114.457 114.554 0.043 0.000 2.746 82 T HA -0.143 4.203 4.350 -0.005 0.000 0.267 82 T C 1.182 175.976 174.700 0.157 0.000 1.039 82 T CA 1.229 63.434 62.100 0.175 0.000 1.142 82 T CB -0.469 68.485 68.868 0.143 0.000 0.866 82 T HN 0.367 nan 8.240 nan 0.000 0.444 83 F N 1.872 121.799 119.950 -0.037 0.000 2.134 83 F HA 0.025 4.549 4.527 -0.006 0.000 0.299 83 F C 1.901 177.641 175.800 -0.100 0.000 1.097 83 F CA 0.821 58.796 58.000 -0.043 0.000 1.264 83 F CB -0.763 38.223 39.000 -0.023 0.000 1.001 83 F HN 0.080 nan 8.300 nan 0.000 0.479 84 L N -0.804 120.280 121.223 -0.232 0.000 2.083 84 L HA -0.243 4.094 4.340 -0.005 0.000 0.209 84 L C 2.685 179.238 176.870 -0.528 0.000 1.083 84 L CA 1.135 55.683 54.840 -0.486 0.000 0.752 84 L CB -1.024 40.815 42.059 -0.367 0.000 0.899 84 L HN 0.184 nan 8.230 nan 0.000 0.433 85 H N -0.126 118.797 119.070 -0.245 0.000 2.353 85 H HA -0.068 4.485 4.556 -0.005 0.000 0.300 85 H C 2.296 177.491 175.328 -0.220 0.000 1.090 85 H CA 1.429 57.351 56.048 -0.211 0.000 1.327 85 H CB -0.125 29.575 29.762 -0.103 0.000 1.383 85 H HN 0.332 nan 8.280 nan 0.000 0.508 86 A N 1.131 123.927 122.820 -0.040 0.000 1.877 86 A HA -0.107 4.210 4.320 -0.005 0.000 0.216 86 A C 2.725 180.201 177.584 -0.180 0.000 1.186 86 A CA 1.118 53.117 52.037 -0.062 0.000 0.620 86 A CB -0.897 18.131 19.000 0.046 0.000 0.822 86 A HN 0.289 nan 8.150 nan 0.000 0.443 87 L N -0.677 120.348 121.223 -0.330 0.000 2.083 87 L HA -0.156 4.180 4.340 -0.005 0.000 0.209 87 L C 2.733 179.417 176.870 -0.310 0.000 1.083 87 L CA 1.680 56.314 54.840 -0.343 0.000 0.752 87 L CB -0.876 40.907 42.059 -0.458 0.000 0.899 87 L HN 0.359 nan 8.230 nan 0.000 0.433 88 T N -1.121 113.142 114.554 -0.484 0.000 2.777 88 T HA -0.225 4.121 4.350 -0.005 0.000 0.266 88 T C 1.779 176.415 174.700 -0.106 0.000 1.040 88 T CA 1.297 63.203 62.100 -0.323 0.000 1.141 88 T CB -0.105 68.536 68.868 -0.378 0.000 0.868 88 T HN 0.353 nan 8.240 nan 0.000 0.444 89 E N 0.991 121.113 120.200 -0.129 0.000 2.268 89 E HA -0.114 4.233 4.350 -0.005 0.000 0.195 89 E C 1.937 178.448 176.600 -0.148 0.000 0.995 89 E CA 0.660 57.004 56.400 -0.094 0.000 0.836 89 E CB 0.039 29.692 29.700 -0.079 0.000 0.763 89 E HN 0.389 nan 8.360 nan 0.000 0.491 90 K N -0.417 119.817 120.400 -0.277 0.000 2.218 90 K HA -0.179 4.138 4.320 -0.005 0.000 0.205 90 K C 0.436 176.637 176.600 -0.664 0.000 1.046 90 K CA 1.153 57.126 56.287 -0.524 0.000 0.933 90 K CB -0.040 31.980 32.500 -0.800 0.000 0.728 90 K HN 0.351 nan 8.250 nan 0.000 0.454 91 Y N -0.171 120.142 120.300 0.023 0.000 2.713 91 Y HA 0.246 4.793 4.550 -0.005 0.000 0.269 91 Y C 0.999 176.915 175.900 0.028 0.000 1.106 91 Y CA -1.023 57.096 58.100 0.030 0.000 1.174 91 Y CB 0.790 39.278 38.460 0.046 0.000 1.186 91 Y HN -0.051 nan 8.280 nan 0.000 0.555 92 G N 0.211 109.056 108.800 0.075 0.000 2.535 92 G HA2 0.079 4.035 3.960 -0.005 0.000 0.282 92 G HA3 0.079 4.035 3.960 -0.005 0.000 0.282 92 G C 0.660 175.592 174.900 0.054 0.000 1.350 92 G CA -0.316 44.820 45.100 0.059 0.000 1.039 92 G HN 0.360 nan 8.290 nan 0.000 0.509 93 E N -0.901 119.322 120.200 0.038 0.000 2.023 93 E HA -0.153 4.194 4.350 -0.005 0.000 0.196 93 E C 2.769 179.384 176.600 0.025 0.000 1.003 93 E CA 1.859 58.278 56.400 0.031 0.000 0.809 93 E CB -0.380 29.334 29.700 0.022 0.000 0.755 93 E HN 0.443 nan 8.360 nan 0.000 0.449 94 T N 1.331 115.894 114.554 0.014 0.000 2.665 94 T HA -0.249 4.097 4.350 -0.005 0.000 0.268 94 T C 2.021 176.727 174.700 0.011 0.000 1.035 94 T CA 1.549 63.654 62.100 0.007 0.000 1.151 94 T CB -0.382 68.484 68.868 -0.003 0.000 0.862 94 T HN 0.297 nan 8.240 nan 0.000 0.438 95 A N 1.023 123.849 122.820 0.011 0.000 1.865 95 A HA -0.080 4.236 4.320 -0.005 0.000 0.217 95 A C 2.639 180.248 177.584 0.041 0.000 1.191 95 A CA 1.732 53.778 52.037 0.015 0.000 0.623 95 A CB -1.162 17.838 19.000 -0.001 0.000 0.826 95 A HN 0.352 nan 8.150 nan 0.000 0.444 96 V N 1.402 121.351 119.914 0.058 0.000 2.332 96 V HA -0.298 3.819 4.120 -0.005 0.000 0.248 96 V C 2.542 178.660 176.094 0.041 0.000 1.055 96 V CA 2.250 64.587 62.300 0.062 0.000 1.038 96 V CB -1.022 30.839 31.823 0.062 0.000 0.651 96 V HN 0.762 nan 8.190 nan 0.000 0.450 97 N N 0.035 118.753 118.700 0.030 0.000 2.188 97 N HA -0.188 4.549 4.740 -0.005 0.000 0.184 97 N C 1.508 177.029 175.510 0.019 0.000 1.018 97 N CA 1.565 54.628 53.050 0.022 0.000 0.858 97 N CB -0.133 38.364 38.487 0.017 0.000 0.989 97 N HN 0.482 nan 8.380 nan 0.000 0.426 98 D N 0.483 120.894 120.400 0.019 0.000 2.219 98 D HA -0.041 4.596 4.640 -0.005 0.000 0.205 98 D C 1.649 177.961 176.300 0.020 0.000 0.970 98 D CA 0.640 54.649 54.000 0.016 0.000 0.851 98 D CB -0.037 40.770 40.800 0.012 0.000 0.943 98 D HN 0.375 nan 8.370 nan 0.000 0.488 99 A N 0.559 123.396 122.820 0.028 0.000 1.929 99 A HA -0.041 4.276 4.320 -0.005 0.000 0.216 99 A C 2.337 179.936 177.584 0.026 0.000 1.176 99 A CA 0.529 52.585 52.037 0.032 0.000 0.628 99 A CB -0.520 18.507 19.000 0.046 0.000 0.816 99 A HN 0.156 nan 8.150 nan 0.000 0.444 100 L N -0.467 120.770 121.223 0.024 0.000 2.093 100 L HA -0.129 4.207 4.340 -0.005 0.000 0.208 100 L C 2.477 179.356 176.870 0.015 0.000 1.085 100 L CA 0.829 55.681 54.840 0.019 0.000 0.755 100 L CB -0.446 41.623 42.059 0.018 0.000 0.904 100 L HN 0.376 nan 8.230 nan 0.000 0.435 101 L N -1.219 120.012 121.223 0.014 0.000 2.027 101 L HA -0.232 4.105 4.340 -0.005 0.000 0.206 101 L C 2.628 179.505 176.870 0.012 0.000 1.074 101 L CA 1.080 55.927 54.840 0.012 0.000 0.745 101 L CB -0.469 41.596 42.059 0.010 0.000 0.898 101 L HN 0.313 nan 8.230 nan 0.000 0.433 102 M N 0.705 120.313 119.600 0.014 0.000 2.080 102 M HA -0.218 4.259 4.480 -0.005 0.000 0.260 102 M C 2.527 178.835 176.300 0.013 0.000 1.068 102 M CA 2.357 57.665 55.300 0.013 0.000 1.109 102 M CB -0.323 32.287 32.600 0.016 0.000 1.342 102 M HN 0.290 nan 8.290 nan 0.000 0.405 103 S N -0.718 114.991 115.700 0.015 0.000 2.469 103 S HA -0.154 4.312 4.470 -0.005 0.000 0.238 103 S C 2.070 176.676 174.600 0.011 0.000 0.998 103 S CA 1.230 59.438 58.200 0.013 0.000 0.957 103 S CB -0.668 62.541 63.200 0.015 0.000 0.764 103 S HN 0.691 nan 8.310 nan 0.000 0.514 104 R N 0.179 120.685 120.500 0.010 0.000 2.112 104 R HA 0.221 4.558 4.340 -0.005 0.000 0.216 104 R C 1.805 178.110 176.300 0.008 0.000 1.080 104 R CA 0.847 56.952 56.100 0.009 0.000 0.996 104 R CB -0.081 30.224 30.300 0.008 0.000 0.902 104 R HN 0.365 nan 8.270 nan 0.000 0.449 105 I N 1.131 121.706 120.570 0.008 0.000 2.406 105 I HA -0.116 4.051 4.170 -0.005 0.000 0.249 105 I C 0.685 176.807 176.117 0.007 0.000 1.122 105 I CA 0.664 61.968 61.300 0.007 0.000 1.431 105 I CB -1.385 36.619 38.000 0.007 0.000 1.087 105 I HN 0.216 nan 8.210 nan 0.000 0.424 106 N N 2.287 120.992 118.700 0.008 0.000 2.438 106 N HA -0.018 4.719 4.740 -0.005 0.000 0.267 106 N C -0.112 175.402 175.510 0.008 0.000 1.222 106 N CA -0.104 52.951 53.050 0.008 0.000 0.930 106 N CB 0.448 38.941 38.487 0.010 0.000 1.083 106 N HN -0.032 nan 8.380 nan 0.000 0.476 107 M N 3.511 123.116 119.600 0.007 0.000 2.365 107 M HA 0.103 4.580 4.480 -0.005 0.000 0.350 107 M C -0.150 176.153 176.300 0.006 0.000 1.274 107 M CA -0.349 54.955 55.300 0.006 0.000 1.252 107 M CB 0.209 32.812 32.600 0.005 0.000 1.297 107 M HN 0.458 nan 8.290 nan 0.000 0.438 108 N N 3.080 121.784 118.700 0.006 0.000 3.058 108 N HA -0.028 4.709 4.740 -0.005 0.000 0.317 108 N C -0.159 175.355 175.510 0.006 0.000 1.266 108 N CA 0.343 53.397 53.050 0.007 0.000 1.145 108 N CB -0.139 38.352 38.487 0.007 0.000 1.426 108 N HN 0.492 nan 8.380 nan 0.000 0.561 109 K N 1.335 121.738 120.400 0.006 0.000 2.436 109 K HA 0.134 4.451 4.320 -0.005 0.000 0.275 109 K C -2.127 174.476 176.600 0.005 0.000 0.999 109 K CA -1.099 55.191 56.287 0.005 0.000 0.980 109 K CB 0.066 32.569 32.500 0.005 0.000 0.919 109 K HN 0.068 nan 8.250 nan 0.000 0.484 110 P HA -0.037 nan 4.420 nan 0.000 0.271 110 P C 0.277 177.579 177.300 0.005 0.000 1.233 110 P CA -0.252 62.850 63.100 0.005 0.000 0.764 110 P CB 0.516 32.218 31.700 0.004 0.000 0.825 111 L N 4.418 125.644 121.223 0.005 0.000 2.083 111 L HA -0.149 4.188 4.340 -0.005 0.000 0.209 111 L C 1.949 178.822 176.870 0.005 0.000 1.083 111 L CA 2.527 57.370 54.840 0.005 0.000 0.752 111 L CB -1.530 40.532 42.059 0.005 0.000 0.899 111 L HN 0.458 nan 8.230 nan 0.000 0.433 112 T N -3.995 110.561 114.554 0.004 0.000 3.025 112 T HA -0.126 4.220 4.350 -0.005 0.000 0.270 112 T C 1.560 176.262 174.700 0.004 0.000 1.126 112 T CA 0.992 63.094 62.100 0.004 0.000 1.105 112 T CB -0.275 68.595 68.868 0.004 0.000 0.884 112 T HN 0.404 nan 8.240 nan 0.000 0.522 113 Q N 0.143 119.945 119.800 0.004 0.000 2.281 113 Q HA 0.305 4.642 4.340 -0.005 0.000 0.215 113 Q C 0.632 176.634 176.000 0.004 0.000 0.867 113 Q CA 0.026 55.831 55.803 0.004 0.000 0.940 113 Q CB 0.519 29.259 28.738 0.004 0.000 1.111 113 Q HN 0.595 nan 8.270 nan 0.000 0.513 114 R N 0.592 121.095 120.500 0.004 0.000 2.582 114 R HA 0.182 4.518 4.340 -0.005 0.000 0.271 114 R C 0.018 176.321 176.300 0.005 0.000 1.078 114 R CA -0.482 55.620 56.100 0.005 0.000 1.127 114 R CB 0.702 31.005 30.300 0.005 0.000 1.038 114 R HN 0.018 nan 8.270 nan 0.000 0.500 115 L N 2.182 123.408 121.223 0.005 0.000 2.360 115 L HA 0.304 4.641 4.340 -0.005 0.000 0.276 115 L C -0.489 176.385 176.870 0.006 0.000 1.121 115 L CA 0.459 55.302 54.840 0.005 0.000 0.845 115 L CB 0.732 42.794 42.059 0.005 0.000 1.143 115 L HN 0.748 nan 8.230 nan 0.000 0.452 116 A N 5.540 128.364 122.820 0.006 0.000 2.356 116 A HA 0.756 5.073 4.320 -0.005 0.000 0.310 116 A C -1.188 176.400 177.584 0.007 0.000 1.075 116 A CA -0.493 51.548 52.037 0.006 0.000 0.746 116 A CB 1.697 20.701 19.000 0.006 0.000 1.221 116 A HN 0.456 nan 8.150 nan 0.000 0.443 117 V N 1.986 121.904 119.914 0.008 0.000 2.760 117 V HA 0.410 4.527 4.120 -0.005 0.000 0.309 117 V C -0.251 175.848 176.094 0.009 0.000 1.077 117 V CA -0.571 61.734 62.300 0.009 0.000 0.910 117 V CB 1.886 33.715 31.823 0.010 0.000 1.008 117 V HN 0.978 nan 8.190 nan 0.000 0.424 118 Q N 3.484 123.290 119.800 0.009 0.000 2.296 118 Q HA 0.440 4.777 4.340 -0.005 0.000 0.257 118 Q C -0.926 175.081 176.000 0.011 0.000 0.942 118 Q CA -0.652 55.157 55.803 0.009 0.000 0.939 118 Q CB 1.096 29.838 28.738 0.008 0.000 1.198 118 Q HN 0.562 nan 8.270 nan 0.000 0.429 119 I N 4.189 124.766 120.570 0.011 0.000 2.416 119 I HA 0.047 4.214 4.170 -0.005 0.000 0.288 119 I C 1.228 177.352 176.117 0.013 0.000 1.051 119 I CA 0.494 61.802 61.300 0.014 0.000 1.375 119 I CB 0.708 38.716 38.000 0.014 0.000 1.407 119 I HN 0.859 nan 8.210 nan 0.000 0.516 120 T N 0.934 115.496 114.554 0.014 0.000 3.098 120 T HA 0.199 4.546 4.350 -0.005 0.000 0.256 120 T C 0.739 175.447 174.700 0.013 0.000 0.921 120 T CA -0.141 61.966 62.100 0.012 0.000 0.916 120 T CB 0.490 69.364 68.868 0.009 0.000 1.246 120 T HN 0.434 nan 8.240 nan 0.000 0.511 121 E N 0.358 120.569 120.200 0.018 0.000 2.603 121 E HA 0.319 4.666 4.350 -0.005 0.000 0.211 121 E C 1.198 177.818 176.600 0.034 0.000 0.995 121 E CA -0.067 56.345 56.400 0.020 0.000 0.990 121 E CB -0.023 29.686 29.700 0.015 0.000 1.036 121 E HN 0.491 nan 8.360 nan 0.000 0.475 122 C N 0.379 119.700 119.300 0.034 0.000 2.429 122 C HA -0.073 4.384 4.460 -0.005 0.000 0.277 122 C C 2.669 177.683 174.990 0.039 0.000 1.262 122 C CA 0.468 59.511 59.018 0.042 0.000 1.733 122 C CB -0.765 26.994 27.740 0.032 0.000 2.010 122 C HN 0.209 nan 8.230 nan 0.000 0.483 123 V N 1.231 121.163 119.914 0.029 0.000 2.358 123 V HA -0.221 3.895 4.120 -0.005 0.000 0.246 123 V C 2.572 178.684 176.094 0.031 0.000 1.047 123 V CA 2.032 64.347 62.300 0.026 0.000 1.035 123 V CB -0.686 31.148 31.823 0.018 0.000 0.658 123 V HN 0.574 nan 8.190 nan 0.000 0.452 124 K N 0.533 120.951 120.400 0.029 0.000 2.032 124 K HA -0.213 4.103 4.320 -0.005 0.000 0.209 124 K C 2.203 178.831 176.600 0.047 0.000 1.048 124 K CA 1.766 58.069 56.287 0.028 0.000 0.927 124 K CB -0.380 32.129 32.500 0.016 0.000 0.712 124 K HN 0.407 nan 8.250 nan 0.000 0.441 125 A N 0.916 123.778 122.820 0.070 0.000 1.978 125 A HA -0.142 4.175 4.320 -0.005 0.000 0.220 125 A C 2.265 179.928 177.584 0.131 0.000 1.170 125 A CA 2.027 54.146 52.037 0.136 0.000 0.636 125 A CB -0.662 18.453 19.000 0.192 0.000 0.810 125 A HN 0.537 nan 8.150 nan 0.000 0.448 126 A N -0.151 122.716 122.820 0.079 0.000 1.854 126 A HA -0.088 4.228 4.320 -0.005 0.000 0.214 126 A C 1.790 179.403 177.584 0.049 0.000 1.192 126 A CA 1.619 53.689 52.037 0.055 0.000 0.611 126 A CB -0.526 18.495 19.000 0.034 0.000 0.832 126 A HN 0.413 nan 8.150 nan 0.000 0.442 127 D N 0.185 120.609 120.400 0.041 0.000 2.149 127 D HA -0.118 4.519 4.640 -0.005 0.000 0.198 127 D C 1.599 177.922 176.300 0.039 0.000 0.990 127 D CA 1.118 55.138 54.000 0.032 0.000 0.839 127 D CB -0.268 40.546 40.800 0.024 0.000 0.948 127 D HN 0.416 nan 8.370 nan 0.000 0.460 128 E N -0.276 119.955 120.200 0.051 0.000 2.478 128 E HA 0.028 4.375 4.350 -0.005 0.000 0.198 128 E C 1.452 178.101 176.600 0.081 0.000 1.046 128 E CA 0.690 57.123 56.400 0.055 0.000 0.870 128 E CB 0.151 29.880 29.700 0.048 0.000 0.818 128 E HN 0.377 nan 8.360 nan 0.000 0.527 129 G N 0.991 109.844 108.800 0.088 0.000 2.159 129 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.256 129 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.256 129 G C 0.668 175.651 174.900 0.138 0.000 0.977 129 G CA 0.352 45.504 45.100 0.086 0.000 0.652 129 G HN 0.377 nan 8.290 nan 0.000 0.531 130 F N 0.953 120.904 119.950 0.001 0.000 2.146 130 F HA 0.227 4.751 4.527 -0.006 0.000 0.298 130 F C 2.471 178.271 175.800 0.001 0.000 1.096 130 F CA 1.587 59.587 58.000 0.001 0.000 1.275 130 F CB -0.269 38.731 39.000 0.001 0.000 1.008 130 F HN 0.273 nan 8.300 nan 0.000 0.480 131 I N 0.176 120.717 120.570 -0.049 0.000 2.226 131 I HA -0.327 3.839 4.170 -0.005 0.000 0.245 131 I C 2.210 178.245 176.117 -0.137 0.000 1.100 131 I CA 1.621 62.832 61.300 -0.147 0.000 1.374 131 I CB -0.612 37.364 38.000 -0.039 0.000 1.057 131 I HN 0.192 nan 8.210 nan 0.000 0.413 132 N N 1.279 119.939 118.700 -0.066 0.000 2.104 132 N HA -0.230 4.507 4.740 -0.005 0.000 0.190 132 N C 1.783 177.248 175.510 -0.075 0.000 1.024 132 N CA 1.337 54.357 53.050 -0.050 0.000 0.853 132 N CB -0.176 38.303 38.487 -0.014 0.000 1.008 132 N HN 0.207 nan 8.380 nan 0.000 0.424 133 L N 0.330 121.497 121.223 -0.094 0.000 1.994 133 L HA -0.041 4.296 4.340 -0.005 0.000 0.208 133 L C 1.896 178.666 176.870 -0.166 0.000 1.071 133 L CA 1.540 56.321 54.840 -0.099 0.000 0.745 133 L CB -0.723 41.305 42.059 -0.052 0.000 0.892 133 L HN 0.188 nan 8.230 nan 0.000 0.431 134 I N -0.084 120.298 120.570 -0.313 0.000 2.226 134 I HA -0.278 3.888 4.170 -0.005 0.000 0.245 134 I C 2.448 178.468 176.117 -0.161 0.000 1.100 134 I CA 1.427 62.555 61.300 -0.286 0.000 1.374 134 I CB -1.315 36.432 38.000 -0.421 0.000 1.057 134 I HN 0.379 nan 8.210 nan 0.000 0.413 135 K N 0.328 120.646 120.400 -0.137 0.000 2.211 135 K HA -0.062 4.255 4.320 -0.005 0.000 0.203 135 K C 2.238 178.801 176.600 -0.063 0.000 1.050 135 K CA 1.274 57.510 56.287 -0.085 0.000 0.945 135 K CB -0.025 32.433 32.500 -0.070 0.000 0.732 135 K HN 0.194 nan 8.250 nan 0.000 0.451 136 S N 1.220 116.882 115.700 -0.062 0.000 2.406 136 S HA -0.062 4.405 4.470 -0.005 0.000 0.224 136 S C 0.605 175.182 174.600 -0.037 0.000 1.030 136 S CA 0.581 58.756 58.200 -0.042 0.000 0.958 136 S CB -0.025 63.155 63.200 -0.034 0.000 0.811 136 S HN 0.306 nan 8.310 nan 0.000 0.489 137 K N 0.000 120.372 120.400 -0.046 0.000 2.780 137 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 137 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 137 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543