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 1f36_1_A DATA FIRST_RESID 10 DATA SEQUENCE VLTVSTVNSQ DQVTQKPLRD SVKQALENYF AQLNGQDVND LYELVLAEVE DATA SEQUENCE QPLLDMVMQY TRGNQTRAAL MMGINRGTLR KKLKKYGMN 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.086 176.094 -0.014 0.000 1.182 10 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 10 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 11 L N -0.111 121.102 121.223 -0.016 0.000 3.291 11 L HA -0.148 nan 4.340 nan 0.000 0.659 11 L C -1.639 175.223 176.870 -0.013 0.000 1.042 11 L CA 0.381 55.211 54.840 -0.016 0.000 1.256 11 L CB -0.391 41.659 42.059 -0.015 0.000 1.596 11 L HN 0.310 8.529 8.230 -0.019 0.000 0.819 12 T N 1.101 115.647 114.554 -0.013 0.000 3.105 12 T HA 0.430 nan 4.350 nan 0.000 0.321 12 T C -1.137 173.557 174.700 -0.009 0.000 1.135 12 T CA -0.198 61.896 62.100 -0.011 0.000 1.053 12 T CB 2.199 71.061 68.868 -0.010 0.000 1.133 12 T HN -0.497 7.735 8.240 -0.014 0.000 0.463 13 V N 2.438 122.347 119.914 -0.008 0.000 2.686 13 V HA 0.608 nan 4.120 nan 0.000 0.295 13 V C -1.476 174.615 176.094 -0.005 0.000 1.057 13 V CA -2.972 59.324 62.300 -0.007 0.000 1.012 13 V CB 1.670 33.489 31.823 -0.007 0.000 1.006 13 V HN 0.618 8.802 8.190 -0.009 0.000 0.477 14 S N 1.498 117.196 115.700 -0.004 0.000 2.578 14 S HA 0.785 nan 4.470 nan 0.000 0.283 14 S C -0.534 174.065 174.600 -0.002 0.000 1.195 14 S CA -0.886 57.312 58.200 -0.003 0.000 1.050 14 S CB 1.447 64.645 63.200 -0.002 0.000 1.012 14 S HN 0.112 8.420 8.310 -0.003 0.000 0.511 15 T N -3.112 111.441 114.554 -0.002 0.000 2.865 15 T HA 0.428 nan 4.350 nan 0.000 0.294 15 T C -1.867 172.832 174.700 -0.002 0.000 1.119 15 T CA -1.422 60.677 62.100 -0.002 0.000 1.007 15 T CB 2.334 71.201 68.868 -0.002 0.000 1.225 15 T HN 0.599 8.838 8.240 -0.003 0.000 0.515 16 V N -5.610 114.304 119.914 -0.001 0.000 3.001 16 V HA 0.796 nan 4.120 nan 0.000 0.314 16 V C -1.784 174.310 176.094 -0.001 0.000 1.099 16 V CA -3.338 58.962 62.300 -0.001 0.000 0.989 16 V CB 2.812 34.635 31.823 -0.001 0.000 1.040 16 V HN 0.189 8.378 8.190 -0.001 0.000 0.434 17 N N 1.977 120.676 118.700 -0.001 0.000 2.491 17 N HA 0.396 nan 4.740 nan 0.000 0.279 17 N C 1.012 176.522 175.510 -0.001 0.000 1.236 17 N CA -1.719 51.330 53.050 -0.001 0.000 0.982 17 N CB 0.966 39.452 38.487 -0.001 0.000 1.194 17 N HN -0.003 8.376 8.380 -0.001 0.000 0.582 18 S N -1.887 113.813 115.700 -0.001 0.000 2.447 18 S HA -0.219 nan 4.470 nan 0.000 0.233 18 S C 0.456 175.056 174.600 -0.000 0.000 1.006 18 S CA 2.584 60.783 58.200 -0.000 0.000 0.957 18 S CB -0.226 62.973 63.200 -0.000 0.000 0.773 18 S HN 0.203 8.513 8.310 -0.001 0.000 0.507 19 Q N -0.327 119.472 119.800 -0.001 0.000 2.515 19 Q HA -0.055 nan 4.340 nan 0.000 0.212 19 Q C -0.792 175.208 176.000 -0.001 0.000 0.970 19 Q CA 0.303 56.105 55.803 -0.001 0.000 0.941 19 Q CB -0.363 28.375 28.738 -0.001 0.000 0.998 19 Q HN -0.339 7.955 8.270 -0.001 -0.025 0.518 20 D N -3.593 116.806 120.400 -0.001 0.000 3.041 20 D HA -0.326 nan 4.640 nan 0.000 0.220 20 D C -0.969 175.330 176.300 -0.001 0.000 1.157 20 D CA 1.719 55.719 54.000 -0.001 0.000 0.876 20 D CB -1.739 39.060 40.800 -0.000 0.000 1.107 20 D HN -0.169 8.008 8.370 -0.001 0.193 0.422 21 Q N -1.947 117.852 119.800 -0.001 0.000 2.243 21 Q HA 0.163 nan 4.340 nan 0.000 0.252 21 Q C -0.789 175.211 176.000 -0.001 0.000 0.909 21 Q CA -0.531 55.272 55.803 -0.001 0.000 0.922 21 Q CB 1.756 30.493 28.738 -0.001 0.000 1.215 21 Q HN -0.201 8.344 8.270 -0.001 -0.275 0.427 22 V N 3.289 123.202 119.914 -0.001 0.000 2.465 22 V HA 0.433 nan 4.120 nan 0.000 0.279 22 V C -0.728 175.365 176.094 -0.002 0.000 1.045 22 V CA -0.269 62.030 62.300 -0.002 0.000 0.938 22 V CB -0.092 31.730 31.823 -0.001 0.000 0.986 22 V HN 0.332 8.521 8.190 -0.001 0.000 0.467 23 T N 8.318 122.870 114.554 -0.002 0.000 2.906 23 T HA 0.409 nan 4.350 nan 0.000 0.295 23 T C -1.846 172.852 174.700 -0.004 0.000 1.061 23 T CA -1.382 60.716 62.100 -0.003 0.000 1.000 23 T CB 2.939 71.805 68.868 -0.003 0.000 1.103 23 T HN 0.806 8.932 8.240 -0.002 0.113 0.486 24 Q N 2.608 122.405 119.800 -0.004 0.000 2.368 24 Q HA 0.311 nan 4.340 nan 0.000 0.256 24 Q C -1.031 174.966 176.000 -0.005 0.000 0.980 24 Q CA -1.558 54.242 55.803 -0.005 0.000 0.887 24 Q CB 0.871 29.606 28.738 -0.006 0.000 1.221 24 Q HN 0.225 8.493 8.270 -0.004 0.000 0.458 25 K N 7.322 127.718 120.400 -0.005 0.000 2.227 25 K HA 0.441 nan 4.320 nan 0.000 0.280 25 K C -2.057 174.539 176.600 -0.007 0.000 1.041 25 K CA -2.800 53.484 56.287 -0.006 0.000 0.905 25 K CB 1.739 34.235 32.500 -0.005 0.000 1.068 25 K HN 0.840 9.087 8.250 -0.005 0.000 0.470 26 P HA 0.079 nan 4.420 nan 0.000 0.275 26 P C 0.184 177.478 177.300 -0.009 0.000 1.228 26 P CA -0.589 62.507 63.100 -0.008 0.000 0.786 26 P CB 0.783 32.478 31.700 -0.007 0.000 0.927 27 L N 3.450 124.667 121.223 -0.010 0.000 2.079 27 L HA -0.377 nan 4.340 nan 0.000 0.210 27 L C 1.116 177.979 176.870 -0.012 0.000 1.081 27 L CA 3.196 58.029 54.840 -0.012 0.000 0.752 27 L CB 0.043 42.093 42.059 -0.014 0.000 0.896 27 L HN 0.577 8.710 8.230 -0.010 0.091 0.433 28 R N -3.320 117.174 120.500 -0.010 0.000 2.159 28 R HA -0.436 nan 4.340 nan 0.000 0.237 28 R C 1.669 177.963 176.300 -0.010 0.000 1.131 28 R CA 2.974 59.069 56.100 -0.009 0.000 0.982 28 R CB -1.309 28.987 30.300 -0.006 0.000 0.868 28 R HN 0.144 8.381 8.270 -0.009 0.027 0.453 29 D N 0.059 120.453 120.400 -0.009 0.000 2.117 29 D HA -0.148 nan 4.640 nan 0.000 0.198 29 D C 2.309 178.604 176.300 -0.009 0.000 0.982 29 D CA 3.132 57.126 54.000 -0.009 0.000 0.828 29 D CB -0.759 40.036 40.800 -0.008 0.000 0.967 29 D HN -0.176 8.049 8.370 -0.009 0.140 0.464 30 S N -0.059 115.636 115.700 -0.009 0.000 2.399 30 S HA -0.236 nan 4.470 nan 0.000 0.231 30 S C 2.076 176.671 174.600 -0.008 0.000 1.022 30 S CA 3.038 61.233 58.200 -0.008 0.000 0.983 30 S CB 0.073 63.267 63.200 -0.010 0.000 0.803 30 S HN -0.357 7.947 8.310 -0.009 0.000 0.480 31 V N 2.502 122.409 119.914 -0.012 0.000 2.358 31 V HA -0.315 nan 4.120 nan 0.000 0.246 31 V C 1.601 177.691 176.094 -0.007 0.000 1.047 31 V CA 4.183 66.476 62.300 -0.013 0.000 1.035 31 V CB -0.770 31.043 31.823 -0.017 0.000 0.658 31 V HN -0.688 7.329 8.190 -0.012 0.166 0.452 32 K N -0.645 119.748 120.400 -0.011 0.000 2.026 32 K HA -0.379 nan 4.320 nan 0.000 0.208 32 K C 1.761 178.352 176.600 -0.016 0.000 1.048 32 K CA 2.945 59.221 56.287 -0.018 0.000 0.929 32 K CB -0.580 31.906 32.500 -0.022 0.000 0.713 32 K HN -0.359 7.885 8.250 -0.011 0.000 0.439 33 Q N -1.050 118.745 119.800 -0.008 0.000 2.096 33 Q HA -0.379 nan 4.340 nan 0.000 0.204 33 Q C 2.540 178.553 176.000 0.021 0.000 0.982 33 Q CA 3.155 58.959 55.803 0.002 0.000 0.850 33 Q CB -0.138 28.602 28.738 0.003 0.000 0.901 33 Q HN -0.288 7.977 8.270 -0.009 0.000 0.422 34 A N 0.011 122.844 122.820 0.023 0.000 1.933 34 A HA -0.246 nan 4.320 nan 0.000 0.218 34 A C 2.289 179.930 177.584 0.094 0.000 1.175 34 A CA 2.972 55.035 52.037 0.043 0.000 0.628 34 A CB -0.707 18.301 19.000 0.014 0.000 0.814 34 A HN -0.001 8.072 8.150 0.010 0.083 0.444 35 L N -2.054 119.217 121.223 0.079 0.000 2.027 35 L HA -0.460 nan 4.340 nan 0.000 0.206 35 L C 2.300 179.267 176.870 0.161 0.000 1.074 35 L CA 3.442 58.370 54.840 0.148 0.000 0.745 35 L CB -0.129 41.967 42.059 0.063 0.000 0.898 35 L HN 0.136 8.388 8.230 0.038 0.000 0.433 36 E N -0.748 119.461 120.200 0.015 0.000 2.150 36 E HA -0.373 nan 4.350 nan 0.000 0.193 36 E C 2.770 179.415 176.600 0.075 0.000 0.985 36 E CA 3.519 59.897 56.400 -0.035 0.000 0.814 36 E CB -0.220 29.438 29.700 -0.069 0.000 0.752 36 E HN 0.162 8.513 8.360 -0.014 0.000 0.466 37 N N -0.318 118.445 118.700 0.105 0.000 2.331 37 N HA -0.210 nan 4.740 nan 0.000 0.180 37 N C 1.875 177.494 175.510 0.182 0.000 1.019 37 N CA 2.435 55.553 53.050 0.113 0.000 0.881 37 N CB -0.306 38.233 38.487 0.087 0.000 0.972 37 N HN 0.098 8.527 8.380 0.082 0.000 0.435 38 Y N 2.069 122.446 120.300 0.128 0.000 2.133 38 Y HA -0.365 nan 4.550 nan 0.000 0.287 38 Y C 2.300 178.326 175.900 0.210 0.000 1.134 38 Y CA 3.392 61.583 58.100 0.153 0.000 1.133 38 Y CB -0.055 38.514 38.460 0.181 0.000 0.987 38 Y HN -0.580 7.779 8.280 0.342 0.127 0.502 39 F N -0.858 119.016 119.950 -0.126 0.000 2.126 39 F HA -0.478 nan 4.527 nan 0.000 0.299 39 F C 2.000 177.709 175.800 -0.150 0.000 1.096 39 F CA 3.865 61.745 58.000 -0.200 0.000 1.255 39 F CB -0.801 38.163 39.000 -0.061 0.000 0.997 39 F HN -0.171 8.540 8.300 0.685 0.000 0.479 40 A N -2.625 120.267 122.820 0.119 0.000 2.076 40 A HA -0.232 nan 4.320 nan 0.000 0.220 40 A C 0.964 178.550 177.584 0.003 0.000 1.160 40 A CA 2.605 54.673 52.037 0.051 0.000 0.653 40 A CB -0.921 18.108 19.000 0.048 0.000 0.801 40 A HN -0.184 8.058 8.150 0.158 0.003 0.455 41 Q N -4.047 115.732 119.800 -0.034 0.000 2.222 41 Q HA 0.018 nan 4.340 nan 0.000 0.206 41 Q C -0.780 175.145 176.000 -0.126 0.000 0.877 41 Q CA -0.459 55.311 55.803 -0.054 0.000 0.958 41 Q CB 0.682 29.415 28.738 -0.008 0.000 1.075 41 Q HN -0.358 7.708 8.270 -0.036 0.183 0.483 42 L N -0.365 120.759 121.223 -0.165 0.000 2.342 42 L HA 0.321 nan 4.340 nan 0.000 0.271 42 L C -1.307 175.500 176.870 -0.104 0.000 1.008 42 L CA -0.764 53.965 54.840 -0.185 0.000 0.818 42 L CB 2.106 43.977 42.059 -0.314 0.000 1.296 42 L HN -0.239 7.732 8.230 -0.124 0.185 0.427 43 N N 1.285 119.933 118.700 -0.085 0.000 2.655 43 N HA 0.075 nan 4.740 nan 0.000 0.277 43 N C 0.203 175.684 175.510 -0.050 0.000 1.177 43 N CA 0.443 53.460 53.050 -0.054 0.000 0.882 43 N CB 1.279 39.745 38.487 -0.035 0.000 1.481 43 N HN 0.571 9.327 8.380 -0.090 -0.430 0.547 44 G N 6.251 115.022 108.800 -0.049 0.000 2.420 44 G HA2 -0.246 nan 3.960 nan 0.000 0.221 44 G HA3 -0.246 nan 3.960 nan 0.000 0.221 44 G C -0.576 174.290 174.900 -0.056 0.000 1.117 44 G CA -0.186 44.888 45.100 -0.043 0.000 0.657 44 G HN 0.417 8.680 8.290 -0.045 0.000 0.512 45 Q N 1.647 121.402 119.800 -0.075 0.000 2.414 45 Q HA -0.184 nan 4.340 nan 0.000 0.288 45 Q C -1.069 174.866 176.000 -0.108 0.000 1.086 45 Q CA 0.472 56.222 55.803 -0.089 0.000 0.943 45 Q CB 0.330 29.000 28.738 -0.115 0.000 1.282 45 Q HN -0.217 7.923 8.270 -0.074 0.086 0.438 46 D N -1.190 119.157 120.400 -0.089 0.000 2.252 46 D HA -0.000 nan 4.640 nan 0.000 0.245 46 D C -1.116 175.120 176.300 -0.106 0.000 1.009 46 D CA -0.768 53.176 54.000 -0.095 0.000 0.870 46 D CB 1.091 41.859 40.800 -0.052 0.000 1.251 46 D HN -0.014 8.315 8.370 -0.069 0.000 0.460 47 V N -0.458 119.375 119.914 -0.135 0.000 2.350 47 V HA 0.240 nan 4.120 nan 0.000 0.276 47 V C -1.512 174.566 176.094 -0.026 0.000 1.028 47 V CA -0.634 61.590 62.300 -0.125 0.000 0.860 47 V CB -0.299 31.332 31.823 -0.319 0.000 0.990 47 V HN 0.198 8.312 8.190 -0.127 0.000 0.453 48 N N 5.278 123.987 118.700 0.015 0.000 2.405 48 N HA 0.220 nan 4.740 nan 0.000 0.285 48 N C -1.612 173.933 175.510 0.057 0.000 1.262 48 N CA -0.589 52.483 53.050 0.036 0.000 0.773 48 N CB 2.050 40.551 38.487 0.023 0.000 1.490 48 N HN 0.395 8.788 8.380 0.021 0.000 0.486 49 D N -2.435 118.003 120.400 0.063 0.000 2.811 49 D HA -0.248 nan 4.640 nan 0.000 0.231 49 D C 0.340 176.692 176.300 0.087 0.000 1.157 49 D CA 0.393 54.438 54.000 0.076 0.000 0.716 49 D CB -0.632 40.201 40.800 0.056 0.000 1.077 49 D HN 0.249 8.653 8.370 0.057 0.000 0.428 50 L N -0.401 120.886 121.223 0.106 0.000 2.079 50 L HA -0.281 nan 4.340 nan 0.000 0.210 50 L C 0.834 177.766 176.870 0.104 0.000 1.081 50 L CA 2.435 57.337 54.840 0.104 0.000 0.752 50 L CB -0.166 41.991 42.059 0.163 0.000 0.896 50 L HN -0.279 7.983 8.230 0.109 0.033 0.433 51 Y N -1.324 118.994 120.300 0.029 0.000 2.242 51 Y HA -0.405 nan 4.550 nan 0.000 0.291 51 Y C 1.800 177.711 175.900 0.018 0.000 1.137 51 Y CA 3.727 61.842 58.100 0.025 0.000 1.181 51 Y CB -0.312 38.165 38.460 0.027 0.000 0.989 51 Y HN -0.048 8.366 8.280 0.266 0.025 0.527 52 E N -0.546 119.731 120.200 0.128 0.000 2.072 52 E HA -0.342 nan 4.350 nan 0.000 0.191 52 E C 2.438 179.020 176.600 -0.029 0.000 0.985 52 E CA 3.105 59.538 56.400 0.055 0.000 0.801 52 E CB -0.724 29.027 29.700 0.084 0.000 0.750 52 E HN -0.398 8.080 8.360 0.197 0.000 0.452 53 L N -0.295 120.900 121.223 -0.047 0.000 1.997 53 L HA -0.403 nan 4.340 nan 0.000 0.216 53 L C 2.254 179.039 176.870 -0.142 0.000 1.074 53 L CA 3.352 58.127 54.840 -0.109 0.000 0.763 53 L CB -0.019 41.933 42.059 -0.178 0.000 0.890 53 L HN -0.639 7.583 8.230 -0.012 0.000 0.434 54 V N -1.030 118.783 119.914 -0.168 0.000 2.358 54 V HA -0.392 nan 4.120 nan 0.000 0.246 54 V C 2.440 178.409 176.094 -0.209 0.000 1.047 54 V CA 3.871 66.060 62.300 -0.185 0.000 1.035 54 V CB -0.600 31.111 31.823 -0.186 0.000 0.658 54 V HN -0.547 7.549 8.190 -0.158 0.000 0.452 55 L N -0.935 120.122 121.223 -0.277 0.000 2.083 55 L HA -0.381 nan 4.340 nan 0.000 0.209 55 L C 1.630 178.440 176.870 -0.100 0.000 1.083 55 L CA 2.966 57.678 54.840 -0.214 0.000 0.752 55 L CB -0.825 41.090 42.059 -0.238 0.000 0.899 55 L HN -0.202 7.803 8.230 -0.375 0.000 0.433 56 A N -1.176 121.607 122.820 -0.061 0.000 1.877 56 A HA -0.399 nan 4.320 nan 0.000 0.216 56 A C 2.140 179.593 177.584 -0.218 0.000 1.186 56 A CA 3.572 55.559 52.037 -0.083 0.000 0.620 56 A CB -1.038 17.968 19.000 0.010 0.000 0.822 56 A HN -0.157 7.959 8.150 -0.058 0.000 0.443 57 E N -2.474 117.632 120.200 -0.156 0.000 2.204 57 E HA -0.253 nan 4.350 nan 0.000 0.195 57 E C 1.924 178.435 176.600 -0.148 0.000 0.990 57 E CA 2.562 58.875 56.400 -0.146 0.000 0.821 57 E CB 0.091 29.721 29.700 -0.116 0.000 0.750 57 E HN -0.495 7.786 8.360 -0.132 0.000 0.477 58 V N -2.084 117.742 119.914 -0.147 0.000 2.825 58 V HA -0.054 nan 4.120 nan 0.000 0.246 58 V C 1.791 177.810 176.094 -0.125 0.000 1.068 58 V CA 2.725 64.954 62.300 -0.119 0.000 1.088 58 V CB 0.290 32.051 31.823 -0.103 0.000 0.733 58 V HN -0.519 7.460 8.190 -0.150 0.121 0.468 59 E N -0.232 119.867 120.200 -0.168 0.000 2.122 59 E HA -0.238 nan 4.350 nan 0.000 0.190 59 E C 2.165 178.609 176.600 -0.261 0.000 0.977 59 E CA 3.150 59.461 56.400 -0.147 0.000 0.820 59 E CB 0.087 29.774 29.700 -0.020 0.000 0.770 59 E HN 0.360 8.605 8.360 -0.192 0.000 0.462 60 Q N -1.321 118.188 119.800 -0.486 0.000 2.061 60 Q HA -0.189 nan 4.340 nan 0.000 0.204 60 Q C -0.021 175.868 176.000 -0.184 0.000 0.984 60 Q CA 5.477 61.027 55.803 -0.422 0.000 0.846 60 Q CB -1.708 26.751 28.738 -0.466 0.000 0.902 60 Q HN -0.417 7.517 8.270 -0.560 0.000 0.421 61 P HA -0.130 nan 4.420 nan 0.000 0.217 61 P C 1.145 178.421 177.300 -0.040 0.000 1.150 61 P CA 2.481 65.537 63.100 -0.074 0.000 0.832 61 P CB -0.435 31.225 31.700 -0.066 0.000 0.787 62 L N -0.931 120.264 121.223 -0.047 0.000 2.012 62 L HA -0.292 nan 4.340 nan 0.000 0.210 62 L C 1.902 178.776 176.870 0.008 0.000 1.073 62 L CA 3.084 57.916 54.840 -0.014 0.000 0.748 62 L CB -0.418 41.630 42.059 -0.017 0.000 0.891 62 L HN -0.871 7.315 8.230 -0.073 0.000 0.431 63 L N -2.194 119.029 121.223 -0.000 0.000 2.056 63 L HA -0.476 nan 4.340 nan 0.000 0.207 63 L C 1.970 178.857 176.870 0.028 0.000 1.078 63 L CA 3.527 58.385 54.840 0.030 0.000 0.749 63 L CB -0.785 41.309 42.059 0.057 0.000 0.901 63 L HN 0.293 8.502 8.230 -0.034 0.000 0.433 64 D N -0.477 119.926 120.400 0.006 0.000 2.084 64 D HA -0.298 nan 4.640 nan 0.000 0.194 64 D C 2.398 178.712 176.300 0.024 0.000 0.990 64 D CA 3.287 57.290 54.000 0.005 0.000 0.826 64 D CB 0.115 40.905 40.800 -0.016 0.000 0.971 64 D HN -0.122 8.237 8.370 -0.018 0.000 0.453 65 M N -0.038 119.589 119.600 0.045 0.000 2.082 65 M HA -0.394 nan 4.480 nan 0.000 0.258 65 M C 2.202 178.621 176.300 0.198 0.000 1.069 65 M CA 3.484 58.854 55.300 0.117 0.000 1.102 65 M CB -0.173 32.495 32.600 0.114 0.000 1.336 65 M HN 0.023 8.224 8.290 0.025 0.105 0.404 66 V N -0.268 119.728 119.914 0.136 0.000 2.261 66 V HA -0.481 nan 4.120 nan 0.000 0.246 66 V C 2.783 178.948 176.094 0.118 0.000 1.047 66 V CA 4.841 67.227 62.300 0.144 0.000 1.015 66 V CB -0.669 31.201 31.823 0.079 0.000 0.642 66 V HN 0.150 8.394 8.190 0.088 0.000 0.446 67 M N -1.494 118.145 119.600 0.066 0.000 2.144 67 M HA -0.485 nan 4.480 nan 0.000 0.260 67 M C 2.335 178.639 176.300 0.007 0.000 1.067 67 M CA 2.135 57.457 55.300 0.036 0.000 1.095 67 M CB -2.079 30.535 32.600 0.024 0.000 1.365 67 M HN 0.179 8.505 8.290 0.059 0.000 0.406 68 Q N 0.131 119.917 119.800 -0.023 0.000 1.975 68 Q HA -0.314 nan 4.340 nan 0.000 0.205 68 Q C 2.907 178.784 176.000 -0.206 0.000 0.990 68 Q CA 3.672 59.391 55.803 -0.140 0.000 0.845 68 Q CB -0.316 28.286 28.738 -0.227 0.000 0.913 68 Q HN -0.155 8.114 8.270 0.004 0.003 0.420 69 Y N -2.500 117.800 120.300 -0.001 0.000 2.274 69 Y HA -0.327 nan 4.550 nan 0.000 0.290 69 Y C 1.982 177.883 175.900 0.001 0.000 1.145 69 Y CA 3.043 61.142 58.100 -0.001 0.000 1.203 69 Y CB 0.015 38.474 38.460 -0.001 0.000 0.984 69 Y HN -0.441 7.847 8.280 0.014 0.000 0.533 70 T N -7.899 106.725 114.554 0.116 0.000 3.129 70 T HA 0.081 nan 4.350 nan 0.000 0.251 70 T C 0.407 175.126 174.700 0.031 0.000 1.117 70 T CA -0.181 61.962 62.100 0.072 0.000 1.034 70 T CB 0.063 68.968 68.868 0.062 0.000 0.968 70 T HN -0.198 8.069 8.240 0.106 0.037 0.526 71 R N -0.704 119.799 120.500 0.005 0.000 3.422 71 R HA -0.469 nan 4.340 nan 0.000 0.267 71 R C 0.596 176.895 176.300 -0.003 0.000 1.074 71 R CA 0.339 56.432 56.100 -0.013 0.000 0.718 71 R CB -3.086 27.209 30.300 -0.009 0.000 1.157 71 R HN 0.137 8.203 8.270 -0.006 0.200 0.440 72 G N -4.841 103.960 108.800 0.002 0.000 2.179 72 G HA2 -0.438 nan 3.960 nan 0.000 0.260 72 G HA3 -0.438 nan 3.960 nan 0.000 0.260 72 G C -0.668 174.239 174.900 0.012 0.000 0.977 72 G CA 0.164 45.267 45.100 0.006 0.000 0.641 72 G HN 0.482 8.763 8.290 0.003 0.011 0.533 73 N N 1.915 120.624 118.700 0.016 0.000 2.420 73 N HA -0.057 nan 4.740 nan 0.000 0.262 73 N C 0.501 176.024 175.510 0.021 0.000 1.144 73 N CA -0.208 52.852 53.050 0.017 0.000 0.952 73 N CB 0.269 38.767 38.487 0.018 0.000 1.081 73 N HN -0.331 7.862 8.380 0.017 0.197 0.480 74 Q N 6.028 125.839 119.800 0.018 0.000 2.123 74 Q HA -0.224 nan 4.340 nan 0.000 0.199 74 Q C 1.878 177.890 176.000 0.020 0.000 0.966 74 Q CA 3.699 59.514 55.803 0.020 0.000 0.845 74 Q CB 0.004 28.752 28.738 0.017 0.000 0.907 74 Q HN 0.600 8.880 8.270 0.015 0.000 0.439 75 T N 1.680 116.244 114.554 0.017 0.000 2.867 75 T HA -0.212 nan 4.350 nan 0.000 0.268 75 T C 2.200 176.911 174.700 0.017 0.000 1.057 75 T CA 4.026 66.135 62.100 0.015 0.000 1.136 75 T CB -0.863 68.013 68.868 0.013 0.000 0.874 75 T HN -0.064 8.311 8.240 0.015 -0.126 0.466 76 R N 0.788 121.300 120.500 0.021 0.000 2.100 76 R HA -0.082 nan 4.340 nan 0.000 0.220 76 R C 1.719 178.036 176.300 0.029 0.000 1.091 76 R CA 2.601 58.715 56.100 0.024 0.000 0.986 76 R CB -0.172 30.145 30.300 0.027 0.000 0.888 76 R HN -0.308 8.246 8.270 0.021 -0.272 0.444 77 A N 0.153 122.993 122.820 0.032 0.000 1.892 77 A HA -0.263 nan 4.320 nan 0.000 0.218 77 A C 1.769 179.372 177.584 0.030 0.000 1.188 77 A CA 3.132 55.191 52.037 0.037 0.000 0.631 77 A CB -0.871 18.151 19.000 0.038 0.000 0.822 77 A HN 0.224 8.392 8.150 0.031 0.000 0.447 78 A N -3.271 119.564 122.820 0.025 0.000 2.066 78 A HA -0.124 nan 4.320 nan 0.000 0.218 78 A C 1.602 179.197 177.584 0.018 0.000 1.157 78 A CA 2.629 54.679 52.037 0.022 0.000 0.670 78 A CB -0.555 18.456 19.000 0.020 0.000 0.804 78 A HN 0.211 8.367 8.150 0.025 0.009 0.453 79 L N -2.052 119.182 121.223 0.017 0.000 2.162 79 L HA -0.172 nan 4.340 nan 0.000 0.205 79 L C 1.714 178.591 176.870 0.011 0.000 1.086 79 L CA 2.367 57.215 54.840 0.013 0.000 0.778 79 L CB 0.007 42.074 42.059 0.013 0.000 0.928 79 L HN -0.622 7.489 8.230 0.019 0.131 0.446 80 M N -1.540 118.068 119.600 0.013 0.000 2.077 80 M HA -0.415 nan 4.480 nan 0.000 0.261 80 M C 1.900 178.204 176.300 0.006 0.000 1.070 80 M CA 3.307 58.612 55.300 0.008 0.000 1.125 80 M CB 0.397 33.005 32.600 0.012 0.000 1.339 80 M HN 0.077 8.377 8.290 0.018 0.000 0.409 81 M N -3.734 115.874 119.600 0.014 0.000 2.159 81 M HA -0.190 nan 4.480 nan 0.000 0.263 81 M C 1.013 177.320 176.300 0.013 0.000 1.063 81 M CA 2.015 57.324 55.300 0.015 0.000 1.110 81 M CB 0.626 33.240 32.600 0.023 0.000 1.374 81 M HN 0.062 8.364 8.290 0.019 0.000 0.411 82 G N -1.287 107.521 108.800 0.013 0.000 2.142 82 G HA2 -0.309 nan 3.960 nan 0.000 0.225 82 G HA3 -0.309 nan 3.960 nan 0.000 0.225 82 G C -0.573 174.336 174.900 0.015 0.000 1.015 82 G CA -0.027 45.081 45.100 0.012 0.000 0.716 82 G HN -0.386 7.895 8.290 0.014 0.018 0.508 83 I N -7.080 113.501 120.570 0.018 0.000 3.067 83 I HA 0.457 nan 4.170 nan 0.000 0.312 83 I C -1.255 174.872 176.117 0.017 0.000 1.073 83 I CA -2.515 58.797 61.300 0.020 0.000 1.016 83 I CB 2.577 40.593 38.000 0.025 0.000 1.227 83 I HN -0.635 7.586 8.210 0.019 0.000 0.456 84 N N 1.428 120.138 118.700 0.016 0.000 2.454 84 N HA -0.033 nan 4.740 nan 0.000 0.254 84 N C 1.306 176.825 175.510 0.014 0.000 1.228 84 N CA 0.111 53.169 53.050 0.013 0.000 0.900 84 N CB 0.404 38.898 38.487 0.011 0.000 1.089 84 N HN 0.281 8.671 8.380 0.017 0.000 0.449 85 R N 4.738 125.245 120.500 0.013 0.000 2.174 85 R HA -0.401 nan 4.340 nan 0.000 0.253 85 R C 1.820 178.126 176.300 0.011 0.000 1.165 85 R CA 3.617 59.725 56.100 0.012 0.000 0.984 85 R CB -0.077 30.230 30.300 0.010 0.000 0.873 85 R HN 0.676 8.953 8.270 0.012 0.000 0.456 86 G N -3.047 105.758 108.800 0.009 0.000 2.404 86 G HA2 -0.200 nan 3.960 nan 0.000 0.213 86 G HA3 -0.200 nan 3.960 nan 0.000 0.213 86 G C 0.947 175.851 174.900 0.006 0.000 1.189 86 G CA 1.494 46.597 45.100 0.006 0.000 0.796 86 G HN 0.273 8.544 8.290 0.009 0.025 0.532 87 T N 6.791 121.350 114.554 0.009 0.000 2.653 87 T HA -0.327 nan 4.350 nan 0.000 0.268 87 T C 1.898 176.608 174.700 0.016 0.000 1.035 87 T CA 4.233 66.340 62.100 0.012 0.000 1.154 87 T CB -0.469 68.411 68.868 0.019 0.000 0.862 87 T HN -0.313 7.933 8.240 0.010 0.000 0.441 88 L N 0.829 122.064 121.223 0.021 0.000 1.989 88 L HA -0.459 nan 4.340 nan 0.000 0.211 88 L C 1.438 178.320 176.870 0.021 0.000 1.071 88 L CA 3.919 58.776 54.840 0.028 0.000 0.749 88 L CB -0.481 41.594 42.059 0.027 0.000 0.890 88 L HN 0.160 8.396 8.230 0.019 0.005 0.431 89 R N -1.974 118.533 120.500 0.012 0.000 2.091 89 R HA -0.455 nan 4.340 nan 0.000 0.238 89 R C 2.200 178.497 176.300 -0.006 0.000 1.136 89 R CA 3.922 60.025 56.100 0.006 0.000 0.959 89 R CB -0.264 30.038 30.300 0.003 0.000 0.856 89 R HN -0.153 8.059 8.270 0.012 0.065 0.437 90 K N -0.717 119.676 120.400 -0.012 0.000 2.026 90 K HA -0.330 nan 4.320 nan 0.000 0.208 90 K C 2.277 178.840 176.600 -0.061 0.000 1.048 90 K CA 3.437 59.705 56.287 -0.031 0.000 0.929 90 K CB -0.161 32.324 32.500 -0.025 0.000 0.713 90 K HN 0.191 8.271 8.250 -0.005 0.167 0.439 91 K N -0.859 119.517 120.400 -0.041 0.000 2.057 91 K HA -0.297 nan 4.320 nan 0.000 0.206 91 K C 2.612 179.188 176.600 -0.041 0.000 1.050 91 K CA 3.192 59.441 56.287 -0.064 0.000 0.935 91 K CB -0.078 32.455 32.500 0.055 0.000 0.715 91 K HN -0.060 8.184 8.250 -0.010 0.000 0.439 92 L N -0.908 120.333 121.223 0.030 0.000 2.042 92 L HA -0.449 nan 4.340 nan 0.000 0.210 92 L C 1.854 178.731 176.870 0.013 0.000 1.076 92 L CA 3.598 58.473 54.840 0.058 0.000 0.749 92 L CB -0.363 41.723 42.059 0.045 0.000 0.893 92 L HN 0.110 8.354 8.230 0.023 0.000 0.432 93 K N -0.935 119.446 120.400 -0.032 0.000 2.026 93 K HA -0.368 nan 4.320 nan 0.000 0.208 93 K C 2.210 178.743 176.600 -0.112 0.000 1.048 93 K CA 2.602 58.858 56.287 -0.051 0.000 0.929 93 K CB -0.683 31.787 32.500 -0.050 0.000 0.713 93 K HN -0.479 7.755 8.250 -0.028 0.000 0.439 94 K N -0.921 119.340 120.400 -0.231 0.000 2.127 94 K HA -0.294 nan 4.320 nan 0.000 0.208 94 K C 1.931 178.238 176.600 -0.487 0.000 1.047 94 K CA 2.779 58.810 56.287 -0.426 0.000 0.927 94 K CB 0.054 32.147 32.500 -0.679 0.000 0.716 94 K HN -0.419 7.654 8.250 -0.201 0.057 0.450 95 Y N -3.662 116.637 120.300 -0.002 0.000 2.625 95 Y HA 0.128 nan 4.550 nan 0.000 0.285 95 Y C -0.288 175.610 175.900 -0.004 0.000 1.168 95 Y CA -1.793 56.304 58.100 -0.004 0.000 1.250 95 Y CB -0.653 37.804 38.460 -0.006 0.000 1.130 95 Y HN -0.505 7.585 8.280 -0.306 0.006 0.526 96 G N 0.221 109.061 108.800 0.066 0.000 2.421 96 G HA2 -0.428 nan 3.960 nan 0.000 0.300 96 G HA3 -0.428 nan 3.960 nan 0.000 0.300 96 G C -0.158 174.778 174.900 0.060 0.000 0.974 96 G CA 1.224 46.353 45.100 0.048 0.000 1.062 96 G HN 0.179 8.303 8.290 -0.001 0.165 0.514 97 M N -3.157 116.484 119.600 0.069 0.000 2.367 97 M HA -0.064 nan 4.480 nan 0.000 0.256 97 M C -0.223 176.100 176.300 0.039 0.000 1.091 97 M CA 0.624 55.962 55.300 0.064 0.000 1.049 97 M CB 1.687 34.345 32.600 0.096 0.000 1.406 97 M HN 0.582 8.809 8.290 0.060 0.098 0.498 98 N N 0.000 118.717 118.700 0.029 0.000 1.763 98 N HA 0.000 nan 4.740 nan 0.000 0.220 98 N CA 0.000 53.061 53.050 0.018 0.000 0.885 98 N CB 0.000 38.497 38.487 0.017 0.000 1.341 98 N HN 0.000 8.397 8.380 0.028 0.000 0.667