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 1jqq_1_B DATA FIRST_RESID 1 DATA SEQUENCE ISEFGSEPID PSKLEFARAL YDFVPENPEM EVALKKGDLM AILSKKDPLG DATA SEQUENCE RDSDWWKVRT KNGNIGYIPY NYIEIIKRRK KI 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.101 176.117 -0.026 0.000 1.063 1 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 1 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 2 S N -0.182 115.500 115.700 -0.030 0.000 2.768 2 S HA 0.549 5.010 4.470 -0.015 0.000 0.300 2 S C 0.998 175.525 174.600 -0.122 0.000 1.122 2 S CA 0.182 58.346 58.200 -0.060 0.000 0.995 2 S CB 1.527 64.709 63.200 -0.030 0.000 1.195 2 S HN 0.816 nan 8.310 nan 0.000 0.547 3 E N 0.019 120.070 120.200 -0.247 0.000 2.204 3 E HA -0.028 4.313 4.350 -0.015 0.000 0.195 3 E C 0.529 176.773 176.600 -0.594 0.000 0.990 3 E CA 1.372 57.471 56.400 -0.501 0.000 0.821 3 E CB -0.544 28.686 29.700 -0.784 0.000 0.750 3 E HN 0.624 nan 8.360 nan 0.000 0.477 4 F N -0.760 119.181 119.950 -0.015 0.000 2.881 4 F HA 0.510 5.025 4.527 -0.020 0.000 0.343 4 F C 1.225 177.013 175.800 -0.021 0.000 1.233 4 F CA -0.123 57.863 58.000 -0.023 0.000 1.262 4 F CB 1.241 40.224 39.000 -0.029 0.000 0.980 4 F HN 0.511 nan 8.300 nan 0.000 0.506 5 G N 0.433 109.292 108.800 0.098 0.000 2.548 5 G HA2 -0.200 3.751 3.960 -0.015 0.000 0.208 5 G HA3 -0.200 3.751 3.960 -0.015 0.000 0.208 5 G C 0.342 175.266 174.900 0.040 0.000 1.308 5 G CA -0.108 45.029 45.100 0.061 0.000 0.924 5 G HN 0.130 nan 8.290 nan 0.000 0.540 6 S N 0.011 115.729 115.700 0.030 0.000 2.591 6 S HA 0.255 4.716 4.470 -0.015 0.000 0.235 6 S C 0.757 175.371 174.600 0.022 0.000 1.074 6 S CA 0.643 58.855 58.200 0.020 0.000 0.925 6 S CB 0.055 63.263 63.200 0.012 0.000 0.818 6 S HN 0.645 nan 8.310 nan 0.000 0.535 7 E N 2.115 122.327 120.200 0.020 0.000 2.371 7 E HA 0.332 4.673 4.350 -0.015 0.000 0.257 7 E C -2.407 174.204 176.600 0.019 0.000 1.134 7 E CA -1.850 54.559 56.400 0.015 0.000 0.919 7 E CB -0.460 29.245 29.700 0.008 0.000 1.025 7 E HN 0.134 nan 8.360 nan 0.000 0.438 8 P HA 0.147 nan 4.420 nan 0.000 0.269 8 P C -0.446 176.857 177.300 0.004 0.000 1.209 8 P CA 0.251 63.358 63.100 0.013 0.000 0.776 8 P CB 0.420 32.124 31.700 0.008 0.000 0.876 9 I N 1.633 122.203 120.570 0.001 0.000 2.412 9 I HA 0.205 4.366 4.170 -0.015 0.000 0.296 9 I C 0.233 176.335 176.117 -0.025 0.000 0.987 9 I CA -0.673 60.614 61.300 -0.022 0.000 1.180 9 I CB 1.455 39.431 38.000 -0.039 0.000 1.340 9 I HN 0.270 nan 8.210 nan 0.000 0.455 10 D N 8.652 129.032 120.400 -0.033 0.000 2.365 10 D HA 0.186 4.817 4.640 -0.015 0.000 0.237 10 D C -1.351 174.928 176.300 -0.034 0.000 1.190 10 D CA -2.237 51.747 54.000 -0.027 0.000 0.867 10 D CB 1.222 42.006 40.800 -0.026 0.000 1.050 10 D HN 0.231 nan 8.370 nan 0.000 0.491 11 P HA -0.127 nan 4.420 nan 0.000 0.223 11 P C 0.861 178.158 177.300 -0.004 0.000 1.144 11 P CA 0.571 63.662 63.100 -0.016 0.000 0.783 11 P CB 0.377 32.079 31.700 0.004 0.000 0.771 12 S N -0.338 115.358 115.700 -0.007 0.000 2.522 12 S HA 0.027 4.488 4.470 -0.015 0.000 0.227 12 S C 1.473 176.066 174.600 -0.012 0.000 0.986 12 S CA 0.761 58.961 58.200 -0.000 0.000 0.929 12 S CB -0.292 62.906 63.200 -0.003 0.000 0.769 12 S HN 0.355 nan 8.310 nan 0.000 0.529 13 K N 0.541 120.919 120.400 -0.037 0.000 2.358 13 K HA 0.278 4.589 4.320 -0.015 0.000 0.197 13 K C -0.318 176.224 176.600 -0.097 0.000 1.025 13 K CA -0.080 56.171 56.287 -0.059 0.000 1.104 13 K CB 0.317 32.777 32.500 -0.066 0.000 0.855 13 K HN 0.245 nan 8.250 nan 0.000 0.531 14 L N 2.495 123.657 121.223 -0.101 0.000 2.410 14 L HA 0.068 4.398 4.340 -0.015 0.000 0.273 14 L C 0.139 176.889 176.870 -0.200 0.000 1.144 14 L CA 0.338 55.058 54.840 -0.199 0.000 0.863 14 L CB 0.419 42.358 42.059 -0.201 0.000 1.140 14 L HN 0.127 nan 8.230 nan 0.000 0.463 15 E N 2.923 122.944 120.200 -0.299 0.000 2.202 15 E HA 0.541 4.882 4.350 -0.015 0.000 0.272 15 E C -1.277 175.091 176.600 -0.387 0.000 0.951 15 E CA -0.598 55.681 56.400 -0.202 0.000 0.813 15 E CB 1.944 31.557 29.700 -0.146 0.000 1.151 15 E HN 0.231 nan 8.360 nan 0.000 0.398 16 F N 0.544 120.483 119.950 -0.018 0.000 2.598 16 F HA 0.744 5.265 4.527 -0.010 0.000 0.327 16 F C 0.083 175.896 175.800 0.023 0.000 1.057 16 F CA -0.654 57.345 58.000 -0.003 0.000 0.957 16 F CB 1.977 40.972 39.000 -0.008 0.000 1.278 16 F HN 0.486 nan 8.300 nan 0.000 0.484 17 A N 1.579 124.538 122.820 0.231 0.000 2.587 17 A HA 0.825 5.136 4.320 -0.015 0.000 0.293 17 A C -1.555 176.096 177.584 0.111 0.000 1.087 17 A CA -0.850 51.276 52.037 0.149 0.000 0.692 17 A CB 2.113 21.196 19.000 0.139 0.000 1.291 17 A HN 0.789 nan 8.150 nan 0.000 0.407 18 R N 1.072 121.608 120.500 0.061 0.000 2.534 18 R HA 0.671 5.002 4.340 -0.015 0.000 0.301 18 R C -0.268 176.025 176.300 -0.013 0.000 0.961 18 R CA -0.225 55.890 56.100 0.025 0.000 0.871 18 R CB 1.639 31.940 30.300 0.001 0.000 1.170 18 R HN 1.233 nan 8.270 nan 0.000 0.446 19 A N 4.748 127.565 122.820 -0.004 0.000 2.488 19 A HA 0.180 4.491 4.320 -0.015 0.000 0.249 19 A C 0.824 178.324 177.584 -0.140 0.000 1.083 19 A CA -0.282 51.740 52.037 -0.025 0.000 0.768 19 A CB 0.276 19.308 19.000 0.054 0.000 1.017 19 A HN 0.932 nan 8.150 nan 0.000 0.496 20 L N 1.181 122.203 121.223 -0.334 0.000 2.249 20 L HA 0.101 4.432 4.340 -0.015 0.000 0.207 20 L C -0.156 176.217 176.870 -0.827 0.000 1.090 20 L CA 0.768 55.174 54.840 -0.723 0.000 0.802 20 L CB -0.324 41.000 42.059 -1.224 0.000 0.947 20 L HN 0.794 nan 8.230 nan 0.000 0.453 21 Y N -2.183 118.102 120.300 -0.025 0.000 2.609 21 Y HA 0.373 4.913 4.550 -0.015 0.000 0.342 21 Y C -0.517 175.493 175.900 0.184 0.000 1.058 21 Y CA -1.882 56.222 58.100 0.007 0.000 1.055 21 Y CB 0.545 38.902 38.460 -0.172 0.000 1.292 21 Y HN -0.225 nan 8.280 nan 0.000 0.476 22 D N 1.148 121.757 120.400 0.348 0.000 2.372 22 D HA 0.216 4.847 4.640 -0.015 0.000 0.243 22 D C -1.259 175.333 176.300 0.486 0.000 1.121 22 D CA 0.490 54.675 54.000 0.308 0.000 0.898 22 D CB 0.691 41.605 40.800 0.191 0.000 1.202 22 D HN 0.392 nan 8.370 nan 0.000 0.428 23 F N 1.555 121.627 119.950 0.204 0.000 2.557 23 F HA 0.406 4.925 4.527 -0.014 0.000 0.316 23 F C -1.560 174.269 175.800 0.048 0.000 1.141 23 F CA -0.802 57.265 58.000 0.113 0.000 0.922 23 F CB 1.314 40.275 39.000 -0.066 0.000 1.194 23 F HN 0.059 nan 8.300 nan 0.000 0.443 24 V N 7.450 126.912 119.914 -0.754 0.000 2.384 24 V HA 0.418 4.529 4.120 -0.015 0.000 0.287 24 V C -2.142 173.311 176.094 -1.068 0.000 1.020 24 V CA -1.994 59.908 62.300 -0.662 0.000 0.850 24 V CB 1.520 33.170 31.823 -0.288 0.000 0.987 24 V HN 0.634 nan 8.190 nan 0.000 0.436 25 P HA 0.091 nan 4.420 nan 0.000 0.264 25 P C 0.635 177.802 177.300 -0.221 0.000 1.193 25 P CA 0.233 63.072 63.100 -0.434 0.000 0.763 25 P CB 0.646 32.281 31.700 -0.108 0.000 0.810 26 E N 1.518 121.668 120.200 -0.083 0.000 2.385 26 E HA -0.050 4.291 4.350 -0.015 0.000 0.194 26 E C 0.291 176.868 176.600 -0.038 0.000 1.013 26 E CA 0.523 56.901 56.400 -0.037 0.000 0.866 26 E CB 0.171 29.890 29.700 0.033 0.000 0.832 26 E HN 0.486 nan 8.360 nan 0.000 0.500 27 N N 0.578 119.257 118.700 -0.035 0.000 2.664 27 N HA 0.125 4.856 4.740 -0.015 0.000 0.257 27 N C -2.415 173.084 175.510 -0.018 0.000 1.108 27 N CA -1.670 51.352 53.050 -0.047 0.000 0.822 27 N CB 1.302 39.730 38.487 -0.098 0.000 1.199 27 N HN -0.265 nan 8.380 nan 0.000 0.529 28 P HA -0.126 nan 4.420 nan 0.000 0.223 28 P C 0.211 177.520 177.300 0.015 0.000 1.144 28 P CA 1.132 64.232 63.100 -0.001 0.000 0.783 28 P CB 0.273 31.966 31.700 -0.013 0.000 0.771 29 E N -1.838 118.366 120.200 0.006 0.000 2.276 29 E HA 0.098 4.439 4.350 -0.015 0.000 0.193 29 E C 1.553 178.174 176.600 0.036 0.000 0.983 29 E CA 0.663 57.072 56.400 0.015 0.000 0.861 29 E CB -0.115 29.584 29.700 -0.001 0.000 0.817 29 E HN 0.205 nan 8.360 nan 0.000 0.485 30 M N 0.514 120.130 119.600 0.027 0.000 2.514 30 M HA 0.200 4.671 4.480 -0.015 0.000 0.258 30 M C 0.287 176.689 176.300 0.169 0.000 1.159 30 M CA 0.708 56.046 55.300 0.063 0.000 1.116 30 M CB 0.212 32.771 32.600 -0.069 0.000 1.333 30 M HN -0.074 nan 8.290 nan 0.000 0.487 31 E N 0.240 120.530 120.200 0.150 0.000 2.264 31 E HA 0.533 4.874 4.350 -0.015 0.000 0.260 31 E C -0.661 176.084 176.600 0.241 0.000 0.961 31 E CA -0.789 55.772 56.400 0.269 0.000 0.834 31 E CB 2.677 32.596 29.700 0.365 0.000 1.230 31 E HN 0.017 nan 8.360 nan 0.000 0.412 32 V N -1.900 118.201 119.914 0.311 0.000 2.815 32 V HA 0.876 4.987 4.120 -0.015 0.000 0.314 32 V C -0.425 175.859 176.094 0.317 0.000 1.064 32 V CA -0.981 61.461 62.300 0.237 0.000 0.952 32 V CB 1.458 33.390 31.823 0.182 0.000 1.020 32 V HN 0.743 nan 8.190 nan 0.000 0.439 33 A N 4.429 127.364 122.820 0.193 0.000 2.309 33 A HA 0.857 5.168 4.320 -0.015 0.000 0.298 33 A C -0.500 177.209 177.584 0.208 0.000 1.165 33 A CA -0.602 51.534 52.037 0.166 0.000 0.821 33 A CB 0.365 19.397 19.000 0.053 0.000 1.102 33 A HN 0.980 nan 8.150 nan 0.000 0.500 34 L N 1.571 122.956 121.223 0.271 0.000 2.354 34 L HA 0.574 4.905 4.340 -0.015 0.000 0.264 34 L C -0.061 176.923 176.870 0.190 0.000 1.008 34 L CA -0.689 54.286 54.840 0.224 0.000 0.819 34 L CB 2.317 44.529 42.059 0.254 0.000 1.339 34 L HN 0.654 nan 8.230 nan 0.000 0.420 35 K N 1.497 121.981 120.400 0.139 0.000 2.324 35 K HA 0.312 4.623 4.320 -0.015 0.000 0.253 35 K C -0.887 175.770 176.600 0.096 0.000 0.932 35 K CA -0.985 55.370 56.287 0.114 0.000 0.799 35 K CB 2.586 35.134 32.500 0.079 0.000 1.154 35 K HN 0.414 nan 8.250 nan 0.000 0.425 36 K N 0.673 121.126 120.400 0.090 0.000 2.504 36 K HA -0.109 4.202 4.320 -0.015 0.000 0.278 36 K C 0.658 177.269 176.600 0.018 0.000 1.025 36 K CA 1.645 57.955 56.287 0.039 0.000 1.093 36 K CB -0.083 32.435 32.500 0.031 0.000 0.873 36 K HN 0.860 nan 8.250 nan 0.000 0.483 37 G N 3.108 111.905 108.800 -0.005 0.000 2.176 37 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.232 37 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.232 37 G C -0.462 174.448 174.900 0.017 0.000 0.986 37 G CA 0.030 45.129 45.100 -0.002 0.000 0.643 37 G HN 0.715 nan 8.290 nan 0.000 0.522 38 D N 0.723 121.144 120.400 0.035 0.000 2.382 38 D HA 0.518 5.149 4.640 -0.015 0.000 0.245 38 D C 1.064 177.397 176.300 0.055 0.000 1.120 38 D CA 0.225 54.255 54.000 0.050 0.000 0.890 38 D CB 0.995 41.837 40.800 0.070 0.000 1.201 38 D HN 0.366 nan 8.370 nan 0.000 0.433 39 L N 2.203 123.465 121.223 0.065 0.000 2.344 39 L HA 0.619 4.950 4.340 -0.015 0.000 0.272 39 L C 0.425 177.367 176.870 0.121 0.000 1.035 39 L CA -0.671 54.224 54.840 0.092 0.000 0.807 39 L CB 0.983 43.089 42.059 0.078 0.000 1.237 39 L HN 0.295 nan 8.230 nan 0.000 0.442 40 M N 1.096 120.794 119.600 0.164 0.000 2.773 40 M HA 0.779 5.250 4.480 -0.015 0.000 0.270 40 M C -2.012 174.354 176.300 0.111 0.000 1.238 40 M CA -0.772 54.607 55.300 0.133 0.000 0.832 40 M CB 2.236 34.888 32.600 0.086 0.000 1.672 40 M HN 0.507 nan 8.290 nan 0.000 0.480 41 A N 1.806 124.608 122.820 -0.030 0.000 2.304 41 A HA 0.760 5.071 4.320 -0.015 0.000 0.323 41 A C -0.618 176.837 177.584 -0.215 0.000 1.195 41 A CA -0.756 51.102 52.037 -0.299 0.000 0.826 41 A CB 0.531 19.323 19.000 -0.346 0.000 1.184 41 A HN 0.788 nan 8.150 nan 0.000 0.496 42 I N 4.043 124.457 120.570 -0.261 0.000 2.308 42 I HA 0.036 4.197 4.170 -0.015 0.000 0.293 42 I C 0.336 176.314 176.117 -0.233 0.000 1.078 42 I CA -0.396 60.804 61.300 -0.166 0.000 1.292 42 I CB 0.878 38.795 38.000 -0.138 0.000 1.423 42 I HN 0.603 nan 8.210 nan 0.000 0.493 43 L N 4.302 125.413 121.223 -0.185 0.000 2.131 43 L HA 0.072 4.403 4.340 -0.015 0.000 0.206 43 L C 0.987 177.759 176.870 -0.163 0.000 1.087 43 L CA 1.146 55.872 54.840 -0.190 0.000 0.767 43 L CB -0.510 41.485 42.059 -0.107 0.000 0.917 43 L HN 0.687 nan 8.230 nan 0.000 0.441 44 S N -1.562 114.046 115.700 -0.153 0.000 2.552 44 S HA 0.382 4.843 4.470 -0.015 0.000 0.272 44 S C -0.448 174.062 174.600 -0.151 0.000 1.150 44 S CA -0.724 57.393 58.200 -0.138 0.000 0.849 44 S CB 1.038 64.205 63.200 -0.055 0.000 1.113 44 S HN 0.153 nan 8.310 nan 0.000 0.458 45 K N 1.586 121.858 120.400 -0.214 0.000 2.618 45 K HA 0.314 4.625 4.320 -0.015 0.000 0.207 45 K C -0.534 176.104 176.600 0.063 0.000 1.058 45 K CA -0.189 55.923 56.287 -0.292 0.000 1.086 45 K CB 0.560 32.591 32.500 -0.781 0.000 0.827 45 K HN 0.374 nan 8.250 nan 0.000 0.481 46 K N 1.476 121.961 120.400 0.141 0.000 2.328 46 K HA 0.124 4.435 4.320 -0.015 0.000 0.246 46 K C -0.642 176.144 176.600 0.311 0.000 0.955 46 K CA -0.935 55.461 56.287 0.181 0.000 0.817 46 K CB 1.460 34.015 32.500 0.092 0.000 1.208 46 K HN 0.039 nan 8.250 nan 0.000 0.432 47 D N 0.813 121.347 120.400 0.224 0.000 2.414 47 D HA 0.091 4.722 4.640 -0.015 0.000 0.259 47 D C -1.817 174.563 176.300 0.134 0.000 1.269 47 D CA -1.563 52.516 54.000 0.132 0.000 1.028 47 D CB -0.151 40.647 40.800 -0.005 0.000 1.093 47 D HN 0.118 nan 8.370 nan 0.000 0.545 48 P HA -0.025 nan 4.420 nan 0.000 0.220 48 P C 1.140 178.466 177.300 0.044 0.000 1.148 48 P CA 0.542 63.684 63.100 0.070 0.000 0.803 48 P CB 0.116 31.822 31.700 0.010 0.000 0.782 49 L N -1.930 119.305 121.223 0.020 0.000 2.552 49 L HA 0.217 4.548 4.340 -0.015 0.000 0.227 49 L C 1.715 178.603 176.870 0.030 0.000 1.146 49 L CA 1.500 56.350 54.840 0.018 0.000 0.858 49 L CB -1.412 40.649 42.059 0.004 0.000 0.969 49 L HN 0.173 nan 8.230 nan 0.000 0.451 50 G N -1.041 107.788 108.800 0.049 0.000 2.176 50 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.232 50 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.232 50 G C 0.697 175.625 174.900 0.048 0.000 0.986 50 G CA -0.145 44.984 45.100 0.049 0.000 0.643 50 G HN 0.334 nan 8.290 nan 0.000 0.522 51 R N 0.884 121.414 120.500 0.051 0.000 2.615 51 R HA 0.386 4.717 4.340 -0.015 0.000 0.270 51 R C -0.529 175.816 176.300 0.076 0.000 1.081 51 R CA -0.416 55.715 56.100 0.052 0.000 1.154 51 R CB 0.455 30.782 30.300 0.045 0.000 1.063 51 R HN 0.181 nan 8.270 nan 0.000 0.519 52 D N 1.317 121.758 120.400 0.068 0.000 2.383 52 D HA 0.056 4.687 4.640 -0.015 0.000 0.252 52 D C -0.012 176.369 176.300 0.134 0.000 1.166 52 D CA 0.431 54.482 54.000 0.086 0.000 0.879 52 D CB 1.168 42.001 40.800 0.055 0.000 1.164 52 D HN 0.472 nan 8.370 nan 0.000 0.462 53 S N 0.876 116.708 115.700 0.219 0.000 2.599 53 S HA 0.280 4.740 4.470 -0.015 0.000 0.294 53 S C 0.222 175.041 174.600 0.364 0.000 1.094 53 S CA -0.873 57.494 58.200 0.279 0.000 0.931 53 S CB 2.234 65.619 63.200 0.308 0.000 1.093 53 S HN 0.158 nan 8.310 nan 0.000 0.488 54 D N 0.318 120.861 120.400 0.238 0.000 2.349 54 D HA 0.097 4.728 4.640 -0.015 0.000 0.224 54 D C -0.909 175.296 176.300 -0.158 0.000 1.029 54 D CA 0.517 54.526 54.000 0.014 0.000 0.879 54 D CB 0.070 40.863 40.800 -0.011 0.000 0.906 54 D HN 0.552 nan 8.370 nan 0.000 0.528 55 W N 0.603 121.977 121.300 0.123 0.000 2.429 55 W HA 0.266 4.915 4.660 -0.019 0.000 0.314 55 W C -0.271 176.580 176.519 0.553 0.000 1.062 55 W CA -0.931 56.521 57.345 0.178 0.000 1.211 55 W CB 0.860 30.410 29.460 0.149 0.000 1.305 55 W HN -0.188 nan 8.180 nan 0.000 0.476 56 W N 3.525 125.059 121.300 0.390 0.000 2.573 56 W HA 0.400 5.061 4.660 0.002 0.000 0.326 56 W C 0.014 176.524 176.519 -0.016 0.000 1.049 56 W CA -2.429 55.037 57.345 0.201 0.000 1.220 56 W CB 0.972 30.483 29.460 0.084 0.000 1.373 56 W HN 0.151 nan 8.180 nan 0.000 0.507 57 K N 2.645 122.953 120.400 -0.154 0.000 2.276 57 K HA 0.436 4.747 4.320 -0.015 0.000 0.283 57 K C -0.338 176.165 176.600 -0.162 0.000 1.044 57 K CA -0.139 55.819 56.287 -0.549 0.000 0.944 57 K CB 0.786 32.828 32.500 -0.764 0.000 1.012 57 K HN 0.390 nan 8.250 nan 0.000 0.472 58 V N 1.052 120.908 119.914 -0.097 0.000 3.141 58 V HA 0.664 4.774 4.120 -0.015 0.000 0.312 58 V C -1.252 174.837 176.094 -0.009 0.000 1.157 58 V CA -1.148 61.136 62.300 -0.028 0.000 1.041 58 V CB 1.950 33.794 31.823 0.034 0.000 1.071 58 V HN 0.854 nan 8.190 nan 0.000 0.441 59 R N 2.117 122.618 120.500 0.002 0.000 2.422 59 R HA 0.472 4.803 4.340 -0.015 0.000 0.307 59 R C -0.150 176.181 176.300 0.052 0.000 1.004 59 R CA 0.289 56.411 56.100 0.036 0.000 0.882 59 R CB 1.443 31.770 30.300 0.044 0.000 1.164 59 R HN 1.182 nan 8.270 nan 0.000 0.489 60 T N 0.064 114.658 114.554 0.067 0.000 2.754 60 T HA 0.105 4.445 4.350 -0.015 0.000 0.286 60 T C 1.481 176.228 174.700 0.078 0.000 0.997 60 T CA -0.434 61.712 62.100 0.077 0.000 0.982 60 T CB 0.945 69.861 68.868 0.081 0.000 1.027 60 T HN 0.609 nan 8.240 nan 0.000 0.529 61 K N 1.062 121.509 120.400 0.078 0.000 2.152 61 K HA -0.196 4.114 4.320 -0.015 0.000 0.206 61 K C 1.636 178.273 176.600 0.061 0.000 1.048 61 K CA 1.695 58.024 56.287 0.071 0.000 0.933 61 K CB -0.497 32.040 32.500 0.061 0.000 0.721 61 K HN 0.513 nan 8.250 nan 0.000 0.447 62 N N 0.648 119.383 118.700 0.059 0.000 2.244 62 N HA -0.079 4.652 4.740 -0.015 0.000 0.183 62 N C 1.432 176.974 175.510 0.053 0.000 1.016 62 N CA 1.589 54.670 53.050 0.052 0.000 0.866 62 N CB 0.003 38.521 38.487 0.052 0.000 0.980 62 N HN 0.628 nan 8.380 nan 0.000 0.430 63 G N 0.170 109.007 108.800 0.061 0.000 2.192 63 G HA2 -0.205 3.746 3.960 -0.015 0.000 0.193 63 G HA3 -0.205 3.746 3.960 -0.015 0.000 0.193 63 G C -0.285 174.652 174.900 0.062 0.000 0.999 63 G CA -0.482 44.657 45.100 0.064 0.000 0.659 63 G HN 0.248 nan 8.290 nan 0.000 0.503 64 N N 0.527 119.264 118.700 0.061 0.000 2.518 64 N HA 0.444 5.175 4.740 -0.015 0.000 0.266 64 N C -0.007 175.541 175.510 0.064 0.000 1.196 64 N CA 0.416 53.502 53.050 0.061 0.000 0.947 64 N CB 1.108 39.635 38.487 0.067 0.000 1.098 64 N HN 0.325 nan 8.380 nan 0.000 0.450 65 I N 1.029 121.634 120.570 0.059 0.000 2.411 65 I HA 0.465 4.626 4.170 -0.015 0.000 0.284 65 I C 0.578 176.724 176.117 0.049 0.000 1.012 65 I CA -0.466 60.863 61.300 0.047 0.000 1.119 65 I CB 1.569 39.598 38.000 0.048 0.000 1.261 65 I HN 0.504 nan 8.210 nan 0.000 0.448 66 G N 4.506 113.331 108.800 0.042 0.000 2.663 66 G HA2 0.536 4.487 3.960 -0.015 0.000 0.299 66 G HA3 0.536 4.487 3.960 -0.015 0.000 0.299 66 G C -1.963 172.973 174.900 0.061 0.000 1.372 66 G CA -0.445 44.716 45.100 0.101 0.000 0.781 66 G HN 0.236 nan 8.290 nan 0.000 0.491 67 Y N -0.672 119.733 120.300 0.175 0.000 2.354 67 Y HA 0.662 5.202 4.550 -0.016 0.000 0.322 67 Y C 0.628 176.714 175.900 0.310 0.000 1.253 67 Y CA -0.172 58.087 58.100 0.265 0.000 1.272 67 Y CB 1.701 40.337 38.460 0.295 0.000 1.255 67 Y HN 0.588 nan 8.280 nan 0.000 0.500 68 I N -1.074 119.734 120.570 0.397 0.000 2.827 68 I HA 0.584 4.745 4.170 -0.015 0.000 0.298 68 I C -3.248 172.643 176.117 -0.376 0.000 1.235 68 I CA -3.238 58.013 61.300 -0.081 0.000 1.021 68 I CB 1.812 39.689 38.000 -0.204 0.000 1.259 68 I HN 0.188 nan 8.210 nan 0.000 0.427 69 P HA 0.112 nan 4.420 nan 0.000 0.268 69 P C 0.067 176.924 177.300 -0.739 0.000 1.204 69 P CA 0.030 62.432 63.100 -1.164 0.000 0.768 69 P CB 0.154 31.162 31.700 -1.155 0.000 0.842 70 Y N 4.032 123.771 120.300 -0.934 0.000 2.274 70 Y HA -0.223 4.319 4.550 -0.013 0.000 0.290 70 Y C 1.532 177.068 175.900 -0.606 0.000 1.145 70 Y CA 1.530 58.941 58.100 -1.148 0.000 1.203 70 Y CB -1.066 36.249 38.460 -1.907 0.000 0.984 70 Y HN 0.287 nan 8.280 nan 0.000 0.533 71 N N -1.107 116.727 118.700 -1.443 0.000 2.521 71 N HA -0.183 4.548 4.740 -0.015 0.000 0.188 71 N C 0.596 175.891 175.510 -0.359 0.000 1.146 71 N CA 0.663 53.126 53.050 -0.978 0.000 0.893 71 N CB -0.779 37.169 38.487 -0.899 0.000 0.975 71 N HN 0.536 nan 8.380 nan 0.000 0.451 72 Y N 1.220 121.266 120.300 -0.423 0.000 2.462 72 Y HA 0.365 4.906 4.550 -0.016 0.000 0.261 72 Y C 1.146 176.907 175.900 -0.232 0.000 1.146 72 Y CA -0.335 57.657 58.100 -0.180 0.000 1.283 72 Y CB 0.346 38.652 38.460 -0.258 0.000 1.090 72 Y HN 0.129 nan 8.280 nan 0.000 0.526 73 I N -2.634 117.860 120.570 -0.128 0.000 3.002 73 I HA 0.535 4.696 4.170 -0.015 0.000 0.310 73 I C -0.797 175.276 176.117 -0.073 0.000 1.087 73 I CA -1.115 60.133 61.300 -0.086 0.000 1.017 73 I CB 2.520 40.515 38.000 -0.008 0.000 1.226 73 I HN -0.181 nan 8.210 nan 0.000 0.443 74 E N 4.626 124.809 120.200 -0.028 0.000 2.191 74 E HA 0.455 4.796 4.350 -0.015 0.000 0.263 74 E C -1.354 175.287 176.600 0.068 0.000 0.881 74 E CA -0.786 55.616 56.400 0.003 0.000 0.757 74 E CB 1.814 31.487 29.700 -0.046 0.000 1.147 74 E HN 0.689 nan 8.360 nan 0.000 0.414 75 I N 5.728 126.367 120.570 0.116 0.000 2.517 75 I HA 0.087 4.248 4.170 -0.015 0.000 0.285 75 I C 0.507 176.680 176.117 0.093 0.000 1.106 75 I CA -0.185 61.194 61.300 0.131 0.000 1.402 75 I CB 0.453 38.544 38.000 0.152 0.000 1.399 75 I HN 0.525 nan 8.210 nan 0.000 0.535 76 I N 7.818 128.450 120.570 0.103 0.000 2.587 76 I HA 0.013 4.174 4.170 -0.015 0.000 0.284 76 I C 0.759 176.916 176.117 0.066 0.000 1.134 76 I CA 0.065 61.410 61.300 0.075 0.000 1.410 76 I CB 0.001 38.049 38.000 0.080 0.000 1.392 76 I HN 0.568 nan 8.210 nan 0.000 0.545 77 K N 5.430 125.854 120.400 0.041 0.000 2.132 77 K HA 0.262 4.573 4.320 -0.015 0.000 0.240 77 K C 0.508 177.123 176.600 0.024 0.000 1.036 77 K CA -0.797 55.510 56.287 0.033 0.000 0.888 77 K CB 0.446 32.959 32.500 0.023 0.000 1.071 77 K HN 0.425 nan 8.250 nan 0.000 0.502 78 R N 1.446 121.958 120.500 0.020 0.000 2.543 78 R HA -0.022 4.309 4.340 -0.015 0.000 0.277 78 R C 0.673 176.974 176.300 0.003 0.000 1.074 78 R CA 0.598 56.706 56.100 0.013 0.000 1.076 78 R CB 0.596 30.903 30.300 0.012 0.000 0.993 78 R HN 0.770 nan 8.270 nan 0.000 0.459 79 R N 1.921 122.419 120.500 -0.004 0.000 1.373 79 R HA -0.302 4.029 4.340 -0.015 0.000 0.053 79 R C -1.051 175.240 176.300 -0.015 0.000 0.951 79 R CA 3.122 59.216 56.100 -0.010 0.000 1.972 79 R CB -1.766 28.530 30.300 -0.007 0.000 0.285 79 R HN 0.853 nan 8.270 nan 0.000 0.723 80 K N -1.783 118.611 120.400 -0.011 0.000 2.244 80 K HA 0.611 4.921 4.320 -0.015 0.000 0.376 80 K C -0.048 176.547 176.600 -0.008 0.000 1.563 80 K CA 0.823 57.102 56.287 -0.013 0.000 1.147 80 K CB -0.356 32.135 32.500 -0.016 0.000 1.404 80 K HN 1.127 nan 8.250 nan 0.000 0.479 81 K N 1.403 121.799 120.400 -0.006 0.000 2.434 81 K HA 0.509 4.820 4.320 -0.015 0.000 0.170 81 K C 0.756 177.355 176.600 -0.002 0.000 1.738 81 K CA 0.361 56.646 56.287 -0.003 0.000 1.027 81 K CB -1.413 31.088 32.500 0.001 0.000 1.595 81 K HN 1.233 nan 8.250 nan 0.000 0.546 82 I N 0.000 120.568 120.570 -0.004 0.000 2.984 82 I HA 0.000 4.161 4.170 -0.015 0.000 0.288 82 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 82 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 82 I HN 0.000 nan 8.210 nan 0.000 0.494