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 2r2q_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFQYKEDHPF EYRKKEGEKI RKKYPDRVPV IVEKAPKARV PDLDKRKYLV DATA SEQUENCE PSDLTVGQFY FLIRKRIHLR PEDALFFFVN NTIPPTSATM GQLYEDNHEE DATA SEQUENCE DYFLYVAYSD 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.882 174.900 -0.031 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 F N 1.998 121.961 119.950 0.023 0.000 2.538 3 F HA 0.254 4.782 4.527 0.001 0.000 0.371 3 F C 2.110 177.982 175.800 0.121 0.000 1.087 3 F CA -0.100 57.964 58.000 0.105 0.000 1.250 3 F CB 1.360 40.487 39.000 0.211 0.000 1.110 3 F HN 0.175 nan 8.300 nan 0.000 0.570 4 Q N 2.584 122.540 119.800 0.259 0.000 2.167 4 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 4 Q C 1.965 178.126 176.000 0.269 0.000 0.970 4 Q CA 1.255 57.177 55.803 0.198 0.000 0.855 4 Q CB -0.622 28.201 28.738 0.142 0.000 0.911 4 Q HN 0.841 nan 8.270 nan 0.000 0.438 5 Y N 1.980 122.444 120.300 0.273 0.000 2.207 5 Y HA -0.250 4.302 4.550 0.003 0.000 0.287 5 Y C 1.896 177.988 175.900 0.321 0.000 1.156 5 Y CA 1.692 59.963 58.100 0.285 0.000 1.182 5 Y CB 0.095 38.654 38.460 0.166 0.000 0.979 5 Y HN 0.024 nan 8.280 nan 0.000 0.521 6 K N -0.460 120.107 120.400 0.278 0.000 2.155 6 K HA -0.117 4.204 4.320 0.001 0.000 0.203 6 K C 1.872 178.510 176.600 0.064 0.000 1.052 6 K CA 1.211 57.585 56.287 0.144 0.000 0.948 6 K CB -0.032 32.557 32.500 0.147 0.000 0.728 6 K HN 0.297 nan 8.250 nan 0.000 0.448 7 E N 1.129 121.367 120.200 0.064 0.000 2.106 7 E HA -0.149 4.202 4.350 0.001 0.000 0.192 7 E C 1.220 177.774 176.600 -0.076 0.000 0.984 7 E CA 1.106 57.509 56.400 0.004 0.000 0.806 7 E CB -0.054 29.655 29.700 0.015 0.000 0.750 7 E HN 0.291 nan 8.360 nan 0.000 0.458 8 D N -0.285 120.035 120.400 -0.133 0.000 2.323 8 D HA 0.001 4.642 4.640 0.001 0.000 0.209 8 D C -0.063 175.810 176.300 -0.710 0.000 0.973 8 D CA 0.751 54.520 54.000 -0.384 0.000 0.874 8 D CB 0.059 40.616 40.800 -0.405 0.000 0.930 8 D HN 0.256 nan 8.370 nan 0.000 0.521 9 H N -1.197 117.724 119.070 -0.248 0.000 2.782 9 H HA 0.374 4.931 4.556 0.002 0.000 0.347 9 H C -2.429 172.836 175.328 -0.105 0.000 1.038 9 H CA -1.808 54.081 56.048 -0.265 0.000 1.255 9 H CB 1.798 31.323 29.762 -0.395 0.000 1.623 9 H HN -0.202 nan 8.280 nan 0.000 0.525 10 P HA -0.051 nan 4.420 nan 0.000 0.269 10 P C 0.685 178.114 177.300 0.215 0.000 1.215 10 P CA -0.200 62.980 63.100 0.132 0.000 0.780 10 P CB 0.744 32.513 31.700 0.116 0.000 0.898 11 F N 2.420 122.432 119.950 0.103 0.000 2.091 11 F HA -0.255 4.273 4.527 0.002 0.000 0.299 11 F C 1.851 177.741 175.800 0.150 0.000 1.103 11 F CA 1.879 59.950 58.000 0.118 0.000 1.228 11 F CB -0.276 38.769 39.000 0.074 0.000 0.984 11 F HN 0.279 nan 8.300 nan 0.000 0.477 12 E N -0.737 119.523 120.200 0.099 0.000 2.204 12 E HA -0.252 4.098 4.350 0.001 0.000 0.195 12 E C 2.010 178.608 176.600 -0.003 0.000 0.990 12 E CA 1.262 57.657 56.400 -0.008 0.000 0.821 12 E CB -0.864 28.925 29.700 0.148 0.000 0.750 12 E HN 0.655 nan 8.360 nan 0.000 0.477 13 Y N 1.770 122.060 120.300 -0.016 0.000 2.163 13 Y HA -0.156 4.395 4.550 0.001 0.000 0.288 13 Y C 2.389 178.298 175.900 0.014 0.000 1.136 13 Y CA 1.665 59.775 58.100 0.017 0.000 1.147 13 Y CB 0.069 38.565 38.460 0.059 0.000 0.987 13 Y HN -0.101 nan 8.280 nan 0.000 0.509 14 R N 0.265 120.842 120.500 0.129 0.000 2.073 14 R HA -0.196 4.145 4.340 0.001 0.000 0.234 14 R C 2.378 178.751 176.300 0.122 0.000 1.134 14 R CA 1.822 58.020 56.100 0.162 0.000 0.952 14 R CB -0.385 30.017 30.300 0.170 0.000 0.850 14 R HN 0.271 nan 8.270 nan 0.000 0.433 15 K N 1.160 121.437 120.400 -0.205 0.000 2.063 15 K HA -0.183 4.138 4.320 0.001 0.000 0.208 15 K C 2.213 178.801 176.600 -0.019 0.000 1.048 15 K CA 1.649 57.832 56.287 -0.174 0.000 0.928 15 K CB 0.130 32.348 32.500 -0.471 0.000 0.713 15 K HN -0.116 nan 8.250 nan 0.000 0.442 16 K N 0.813 121.159 120.400 -0.091 0.000 2.057 16 K HA -0.109 4.211 4.320 0.001 0.000 0.207 16 K C 1.971 178.505 176.600 -0.110 0.000 1.049 16 K CA 1.752 57.978 56.287 -0.102 0.000 0.931 16 K CB -0.411 31.996 32.500 -0.155 0.000 0.714 16 K HN 0.446 nan 8.250 nan 0.000 0.440 17 E N -0.338 119.791 120.200 -0.119 0.000 2.072 17 E HA -0.096 4.255 4.350 0.001 0.000 0.191 17 E C 2.402 178.977 176.600 -0.041 0.000 0.985 17 E CA 1.426 57.800 56.400 -0.044 0.000 0.801 17 E CB -0.533 29.223 29.700 0.093 0.000 0.750 17 E HN 0.553 nan 8.360 nan 0.000 0.452 18 G N 1.663 110.440 108.800 -0.037 0.000 2.440 18 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 18 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 18 G C 1.433 176.217 174.900 -0.193 0.000 1.154 18 G CA 0.741 45.690 45.100 -0.253 0.000 0.767 18 G HN 0.265 nan 8.290 nan 0.000 0.552 19 E N -0.153 119.972 120.200 -0.126 0.000 2.110 19 E HA -0.108 4.242 4.350 0.001 0.000 0.193 19 E C 2.598 179.087 176.600 -0.186 0.000 0.988 19 E CA 1.185 57.451 56.400 -0.225 0.000 0.804 19 E CB -0.052 29.563 29.700 -0.142 0.000 0.745 19 E HN 0.349 nan 8.360 nan 0.000 0.458 20 K N 0.933 121.254 120.400 -0.132 0.000 2.057 20 K HA -0.116 4.205 4.320 0.001 0.000 0.207 20 K C 1.971 178.506 176.600 -0.108 0.000 1.049 20 K CA 0.970 57.190 56.287 -0.112 0.000 0.931 20 K CB -0.591 31.863 32.500 -0.077 0.000 0.714 20 K HN 0.182 nan 8.250 nan 0.000 0.440 21 I N 0.486 121.007 120.570 -0.081 0.000 2.226 21 I HA -0.178 3.992 4.170 0.001 0.000 0.245 21 I C 2.888 178.967 176.117 -0.065 0.000 1.100 21 I CA 1.532 62.838 61.300 0.010 0.000 1.374 21 I CB -0.259 37.694 38.000 -0.079 0.000 1.057 21 I HN 0.208 nan 8.210 nan 0.000 0.413 22 R N 0.651 121.039 120.500 -0.188 0.000 2.096 22 R HA -0.204 4.137 4.340 0.001 0.000 0.235 22 R C 2.295 178.480 176.300 -0.192 0.000 1.127 22 R CA 1.278 57.245 56.100 -0.222 0.000 0.968 22 R CB -0.356 29.755 30.300 -0.316 0.000 0.861 22 R HN 0.378 nan 8.270 nan 0.000 0.440 23 K N 0.916 121.199 120.400 -0.195 0.000 2.062 23 K HA -0.143 4.178 4.320 0.001 0.000 0.205 23 K C 2.291 178.752 176.600 -0.231 0.000 1.051 23 K CA 1.350 57.525 56.287 -0.187 0.000 0.941 23 K CB 0.081 32.480 32.500 -0.169 0.000 0.719 23 K HN -0.135 nan 8.250 nan 0.000 0.440 24 K N -0.307 119.901 120.400 -0.319 0.000 2.137 24 K HA -0.027 4.294 4.320 0.001 0.000 0.202 24 K C -0.133 176.009 176.600 -0.764 0.000 1.052 24 K CA 0.757 56.681 56.287 -0.605 0.000 0.961 24 K CB -0.084 31.892 32.500 -0.873 0.000 0.741 24 K HN 0.322 nan 8.250 nan 0.000 0.452 25 Y N 0.871 121.098 120.300 -0.122 0.000 2.805 25 Y HA 0.362 4.911 4.550 -0.002 0.000 0.339 25 Y C -1.792 174.025 175.900 -0.138 0.000 1.012 25 Y CA -2.852 55.176 58.100 -0.120 0.000 1.262 25 Y CB 1.623 40.005 38.460 -0.129 0.000 1.100 25 Y HN 0.140 nan 8.280 nan 0.000 0.559 26 P HA -0.158 nan 4.420 nan 0.000 0.215 26 P C 0.279 177.546 177.300 -0.056 0.000 1.153 26 P CA 1.631 64.695 63.100 -0.061 0.000 0.853 26 P CB 0.590 32.254 31.700 -0.059 0.000 0.788 27 D N -0.806 119.577 120.400 -0.028 0.000 2.342 27 D HA 0.129 4.770 4.640 0.001 0.000 0.221 27 D C 0.783 177.043 176.300 -0.067 0.000 1.101 27 D CA 0.213 54.188 54.000 -0.042 0.000 0.837 27 D CB 0.629 41.415 40.800 -0.022 0.000 0.938 27 D HN 0.271 nan 8.370 nan 0.000 0.508 28 R N 0.055 120.503 120.500 -0.087 0.000 2.888 28 R HA 0.601 4.942 4.340 0.001 0.000 0.266 28 R C -0.636 175.505 176.300 -0.264 0.000 1.020 28 R CA -0.983 55.025 56.100 -0.154 0.000 0.963 28 R CB 2.818 33.028 30.300 -0.149 0.000 1.197 28 R HN -0.152 nan 8.270 nan 0.000 0.481 29 V N -0.961 118.746 119.914 -0.345 0.000 2.604 29 V HA 0.610 4.730 4.120 0.001 0.000 0.305 29 V C -2.643 173.213 176.094 -0.396 0.000 1.043 29 V CA -2.828 59.136 62.300 -0.560 0.000 0.888 29 V CB 1.852 33.208 31.823 -0.779 0.000 0.995 29 V HN 0.623 nan 8.190 nan 0.000 0.429 30 P HA 0.423 nan 4.420 nan 0.000 0.282 30 P C -0.807 176.489 177.300 -0.006 0.000 1.262 30 P CA -0.104 62.860 63.100 -0.226 0.000 0.773 30 P CB 1.451 32.814 31.700 -0.561 0.000 0.879 31 V N 5.138 125.086 119.914 0.058 0.000 2.638 31 V HA 0.358 4.478 4.120 0.001 0.000 0.306 31 V C 0.091 176.205 176.094 0.034 0.000 1.052 31 V CA -0.727 61.594 62.300 0.036 0.000 0.885 31 V CB 2.331 34.108 31.823 -0.076 0.000 0.999 31 V HN 0.361 nan 8.190 nan 0.000 0.424 32 I N 4.705 125.151 120.570 -0.207 0.000 2.336 32 I HA 0.477 4.647 4.170 0.001 0.000 0.292 32 I C -0.158 175.967 176.117 0.013 0.000 0.991 32 I CA -0.488 60.654 61.300 -0.263 0.000 1.227 32 I CB 1.523 39.069 38.000 -0.756 0.000 1.366 32 I HN 0.279 nan 8.210 nan 0.000 0.466 33 V N 6.929 126.980 119.914 0.228 0.000 2.444 33 V HA 0.479 4.600 4.120 0.001 0.000 0.294 33 V C -0.064 176.253 176.094 0.372 0.000 1.022 33 V CA -0.639 61.815 62.300 0.256 0.000 0.850 33 V CB 2.023 33.864 31.823 0.030 0.000 0.992 33 V HN 0.710 nan 8.190 nan 0.000 0.426 34 E N 2.371 122.792 120.200 0.369 0.000 2.367 34 E HA 0.409 4.759 4.350 0.001 0.000 0.273 34 E C -1.047 175.338 176.600 -0.358 0.000 0.903 34 E CA -1.095 55.383 56.400 0.131 0.000 0.764 34 E CB 2.954 32.731 29.700 0.128 0.000 1.252 34 E HN 0.557 nan 8.360 nan 0.000 0.446 35 K N 1.273 121.287 120.400 -0.643 0.000 2.368 35 K HA 0.304 4.624 4.320 0.001 0.000 0.282 35 K C -0.472 175.825 176.600 -0.506 0.000 1.035 35 K CA -0.175 55.495 56.287 -1.027 0.000 0.973 35 K CB 0.656 32.811 32.500 -0.574 0.000 0.957 35 K HN 0.574 nan 8.250 nan 0.000 0.474 36 A N 6.141 128.714 122.820 -0.412 0.000 2.511 36 A HA 0.152 4.472 4.320 0.001 0.000 0.242 36 A C -1.720 175.739 177.584 -0.208 0.000 1.069 36 A CA -1.178 50.694 52.037 -0.275 0.000 0.763 36 A CB -0.005 18.881 19.000 -0.190 0.000 1.001 36 A HN 0.723 nan 8.150 nan 0.000 0.498 37 P HA -0.146 nan 4.420 nan 0.000 0.216 37 P C 1.595 178.842 177.300 -0.089 0.000 1.150 37 P CA 2.615 65.637 63.100 -0.129 0.000 0.843 37 P CB 0.178 31.806 31.700 -0.120 0.000 0.787 38 K N -0.925 119.423 120.400 -0.087 0.000 2.444 38 K HA 0.415 4.735 4.320 0.001 0.000 0.193 38 K C 1.128 177.716 176.600 -0.021 0.000 1.024 38 K CA 0.700 56.956 56.287 -0.051 0.000 1.077 38 K CB -1.106 31.360 32.500 -0.055 0.000 0.833 38 K HN 0.308 nan 8.250 nan 0.000 0.517 39 A N 0.865 123.673 122.820 -0.021 0.000 2.483 39 A HA 0.378 4.699 4.320 0.001 0.000 0.238 39 A C 1.094 178.707 177.584 0.049 0.000 1.070 39 A CA -0.121 51.938 52.037 0.038 0.000 0.770 39 A CB 0.176 19.207 19.000 0.053 0.000 1.008 39 A HN 0.535 nan 8.150 nan 0.000 0.497 40 R N 0.785 121.332 120.500 0.078 0.000 2.254 40 R HA 0.096 4.437 4.340 0.001 0.000 0.195 40 R C 0.651 177.004 176.300 0.090 0.000 0.957 40 R CA 0.647 56.789 56.100 0.070 0.000 1.024 40 R CB -0.329 30.011 30.300 0.065 0.000 0.952 40 R HN 0.724 nan 8.270 nan 0.000 0.484 41 V N 0.135 120.128 119.914 0.131 0.000 3.319 41 V HA 0.241 4.361 4.120 0.001 0.000 0.303 41 V C -2.211 173.987 176.094 0.173 0.000 1.094 41 V CA -2.167 60.226 62.300 0.155 0.000 1.106 41 V CB 0.059 32.007 31.823 0.207 0.000 1.099 41 V HN -0.100 nan 8.190 nan 0.000 0.476 42 P HA 0.227 nan 4.420 nan 0.000 0.272 42 P C -0.876 176.564 177.300 0.234 0.000 1.223 42 P CA 0.013 63.206 63.100 0.154 0.000 0.784 42 P CB 0.281 32.056 31.700 0.124 0.000 0.923 43 D N 0.913 121.422 120.400 0.180 0.000 2.264 43 D HA 0.296 4.936 4.640 0.001 0.000 0.249 43 D C -0.814 175.612 176.300 0.211 0.000 1.070 43 D CA -0.076 54.042 54.000 0.196 0.000 0.912 43 D CB 0.367 41.233 40.800 0.111 0.000 1.193 43 D HN 0.145 nan 8.370 nan 0.000 0.427 44 L N 3.099 124.479 121.223 0.262 0.000 2.322 44 L HA 0.312 4.653 4.340 0.001 0.000 0.281 44 L C 0.951 177.935 176.870 0.190 0.000 1.014 44 L CA -0.700 54.276 54.840 0.226 0.000 0.815 44 L CB 1.834 44.064 42.059 0.285 0.000 1.247 44 L HN 0.425 nan 8.230 nan 0.000 0.421 45 D N 1.287 121.773 120.400 0.143 0.000 2.249 45 D HA -0.061 4.579 4.640 0.001 0.000 0.205 45 D C 0.671 177.033 176.300 0.104 0.000 0.962 45 D CA 0.842 54.910 54.000 0.114 0.000 0.860 45 D CB 0.507 41.358 40.800 0.085 0.000 0.955 45 D HN 0.350 nan 8.370 nan 0.000 0.505 46 K N 1.610 122.068 120.400 0.096 0.000 2.349 46 K HA 0.091 4.412 4.320 0.001 0.000 0.288 46 K C 1.026 177.692 176.600 0.110 0.000 1.058 46 K CA -0.066 56.224 56.287 0.007 0.000 0.953 46 K CB 0.794 33.228 32.500 -0.111 0.000 0.997 46 K HN -0.134 nan 8.250 nan 0.000 0.477 47 R N 2.391 122.920 120.500 0.048 0.000 2.257 47 R HA 0.055 4.395 4.340 0.001 0.000 0.195 47 R C 0.254 176.599 176.300 0.074 0.000 0.921 47 R CA 0.117 56.324 56.100 0.177 0.000 1.069 47 R CB 0.062 30.456 30.300 0.157 0.000 1.115 47 R HN 0.381 nan 8.270 nan 0.000 0.571 48 K N 1.495 121.775 120.400 -0.200 0.000 2.211 48 K HA 0.462 4.782 4.320 0.001 0.000 0.275 48 K C -1.298 175.088 176.600 -0.356 0.000 1.024 48 K CA -0.297 55.857 56.287 -0.222 0.000 0.887 48 K CB 0.332 32.680 32.500 -0.252 0.000 1.084 48 K HN 0.071 nan 8.250 nan 0.000 0.463 49 Y N 0.722 121.011 120.300 -0.018 0.000 2.391 49 Y HA 0.442 4.992 4.550 -0.001 0.000 0.341 49 Y C 0.027 175.877 175.900 -0.083 0.000 0.965 49 Y CA -1.019 57.088 58.100 0.012 0.000 1.067 49 Y CB 2.235 40.793 38.460 0.165 0.000 1.199 49 Y HN 0.433 nan 8.280 nan 0.000 0.450 50 L N 5.091 126.297 121.223 -0.028 0.000 2.283 50 L HA 0.494 4.835 4.340 0.001 0.000 0.281 50 L C -0.993 175.800 176.870 -0.129 0.000 1.033 50 L CA -0.794 53.956 54.840 -0.151 0.000 0.848 50 L CB 0.495 42.379 42.059 -0.293 0.000 1.226 50 L HN 0.359 nan 8.230 nan 0.000 0.429 51 V N 4.365 124.173 119.914 -0.175 0.000 2.394 51 V HA 0.318 4.438 4.120 0.001 0.000 0.282 51 V C -2.101 173.890 176.094 -0.171 0.000 1.031 51 V CA -2.143 60.041 62.300 -0.194 0.000 0.881 51 V CB 1.492 33.051 31.823 -0.441 0.000 0.982 51 V HN 0.525 nan 8.190 nan 0.000 0.451 52 P HA 0.048 nan 4.420 nan 0.000 0.261 52 P C 0.814 178.061 177.300 -0.087 0.000 1.183 52 P CA 0.533 63.587 63.100 -0.077 0.000 0.761 52 P CB 0.557 32.239 31.700 -0.030 0.000 0.785 53 S N 1.737 117.382 115.700 -0.090 0.000 2.419 53 S HA -0.137 4.333 4.470 0.001 0.000 0.233 53 S C 1.116 175.694 174.600 -0.037 0.000 1.016 53 S CA 1.388 59.538 58.200 -0.083 0.000 0.974 53 S CB -0.453 62.696 63.200 -0.086 0.000 0.786 53 S HN 0.549 nan 8.310 nan 0.000 0.492 54 D N 0.478 120.865 120.400 -0.022 0.000 2.347 54 D HA 0.140 4.780 4.640 0.001 0.000 0.213 54 D C 0.273 176.582 176.300 0.016 0.000 0.985 54 D CA -0.005 53.995 54.000 -0.000 0.000 0.879 54 D CB -0.198 40.602 40.800 0.001 0.000 0.919 54 D HN 0.208 nan 8.370 nan 0.000 0.526 55 L N 1.689 122.921 121.223 0.015 0.000 2.490 55 L HA 0.105 4.445 4.340 0.001 0.000 0.274 55 L C 0.904 177.811 176.870 0.063 0.000 1.201 55 L CA 0.098 54.968 54.840 0.049 0.000 0.869 55 L CB 0.504 42.598 42.059 0.058 0.000 1.123 55 L HN 0.006 nan 8.230 nan 0.000 0.484 56 T N 1.217 115.824 114.554 0.089 0.000 2.828 56 T HA 0.241 4.591 4.350 0.001 0.000 0.290 56 T C 1.372 176.158 174.700 0.143 0.000 1.019 56 T CA -0.342 61.815 62.100 0.096 0.000 1.031 56 T CB 0.785 69.707 68.868 0.090 0.000 1.001 56 T HN 0.368 nan 8.240 nan 0.000 0.531 57 V N 2.326 122.322 119.914 0.137 0.000 2.407 57 V HA -0.011 4.109 4.120 0.001 0.000 0.248 57 V C 2.947 179.153 176.094 0.186 0.000 1.055 57 V CA 2.148 64.576 62.300 0.213 0.000 1.049 57 V CB -1.693 30.241 31.823 0.185 0.000 0.662 57 V HN 1.114 nan 8.190 nan 0.000 0.455 58 G N -0.836 108.008 108.800 0.074 0.000 2.440 58 G HA2 -0.291 3.669 3.960 0.001 0.000 0.218 58 G HA3 -0.291 3.669 3.960 0.001 0.000 0.218 58 G C 1.523 176.486 174.900 0.105 0.000 1.154 58 G CA 0.887 45.981 45.100 -0.010 0.000 0.767 58 G HN 0.545 nan 8.290 nan 0.000 0.552 59 Q N -1.041 118.886 119.800 0.211 0.000 2.119 59 Q HA -0.049 4.291 4.340 0.001 0.000 0.201 59 Q C 2.238 178.392 176.000 0.257 0.000 0.972 59 Q CA 1.013 56.976 55.803 0.267 0.000 0.847 59 Q CB -0.235 28.624 28.738 0.202 0.000 0.903 59 Q HN 0.497 nan 8.270 nan 0.000 0.433 60 F N 0.277 120.293 119.950 0.110 0.000 2.134 60 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 60 F C 2.095 177.962 175.800 0.111 0.000 1.097 60 F CA 1.250 59.321 58.000 0.118 0.000 1.264 60 F CB -0.607 38.490 39.000 0.161 0.000 1.001 60 F HN 0.092 nan 8.300 nan 0.000 0.479 61 Y N -0.057 120.135 120.300 -0.180 0.000 2.114 61 Y HA -0.326 4.224 4.550 0.000 0.000 0.282 61 Y C 2.064 177.581 175.900 -0.638 0.000 1.165 61 Y CA 2.211 59.850 58.100 -0.769 0.000 1.148 61 Y CB -1.040 36.753 38.460 -1.111 0.000 0.972 61 Y HN 0.049 nan 8.280 nan 0.000 0.504 62 F N -0.189 119.568 119.950 -0.321 0.000 2.216 62 F HA -0.183 4.343 4.527 -0.000 0.000 0.300 62 F C 2.240 177.836 175.800 -0.341 0.000 1.085 62 F CA 1.195 58.972 58.000 -0.372 0.000 1.326 62 F CB -0.919 37.986 39.000 -0.159 0.000 1.027 62 F HN 0.081 nan 8.300 nan 0.000 0.497 63 L N -0.687 120.470 121.223 -0.111 0.000 2.046 63 L HA -0.234 4.107 4.340 0.001 0.000 0.208 63 L C 2.407 179.100 176.870 -0.295 0.000 1.077 63 L CA 0.773 55.525 54.840 -0.147 0.000 0.747 63 L CB -0.570 41.452 42.059 -0.061 0.000 0.896 63 L HN 0.086 nan 8.230 nan 0.000 0.432 64 I N -0.161 120.116 120.570 -0.488 0.000 2.252 64 I HA -0.233 3.937 4.170 0.001 0.000 0.245 64 I C 2.674 178.503 176.117 -0.481 0.000 1.102 64 I CA 1.402 62.395 61.300 -0.512 0.000 1.385 64 I CB -1.046 36.633 38.000 -0.534 0.000 1.064 64 I HN 0.287 nan 8.210 nan 0.000 0.414 65 R N 0.743 120.903 120.500 -0.566 0.000 2.103 65 R HA -0.225 4.115 4.340 0.001 0.000 0.242 65 R C 2.290 178.391 176.300 -0.331 0.000 1.142 65 R CA 1.579 57.389 56.100 -0.483 0.000 0.960 65 R CB -0.341 29.658 30.300 -0.502 0.000 0.858 65 R HN 0.335 nan 8.270 nan 0.000 0.439 66 K N 0.837 121.067 120.400 -0.284 0.000 2.057 66 K HA -0.177 4.144 4.320 0.001 0.000 0.207 66 K C 2.196 178.560 176.600 -0.392 0.000 1.049 66 K CA 1.299 57.429 56.287 -0.260 0.000 0.931 66 K CB -0.028 32.367 32.500 -0.175 0.000 0.714 66 K HN 0.010 nan 8.250 nan 0.000 0.440 67 R N 0.447 120.750 120.500 -0.328 0.000 2.120 67 R HA -0.044 4.297 4.340 0.001 0.000 0.234 67 R C 1.907 177.996 176.300 -0.351 0.000 1.123 67 R CA 1.321 57.238 56.100 -0.304 0.000 0.975 67 R CB -0.078 30.140 30.300 -0.136 0.000 0.866 67 R HN 0.268 nan 8.270 nan 0.000 0.446 68 I N -0.290 120.095 120.570 -0.308 0.000 3.578 68 I HA -0.081 4.090 4.170 0.001 0.000 0.295 68 I C -0.070 176.010 176.117 -0.061 0.000 1.280 68 I CA 0.301 61.502 61.300 -0.166 0.000 1.347 68 I CB -0.043 37.825 38.000 -0.220 0.000 1.051 68 I HN 0.320 nan 8.210 nan 0.000 0.460 69 H N -0.021 119.004 119.070 -0.076 0.000 2.903 69 H HA -0.091 4.466 4.556 0.002 0.000 0.285 69 H C 0.270 175.564 175.328 -0.057 0.000 1.231 69 H CA 0.221 56.236 56.048 -0.055 0.000 1.135 69 H CB -1.952 27.792 29.762 -0.030 0.000 1.328 69 H HN 0.290 nan 8.280 nan 0.000 0.388 70 L N 1.233 122.433 121.223 -0.038 0.000 2.456 70 L HA 0.113 4.454 4.340 0.001 0.000 0.272 70 L C 1.484 178.338 176.870 -0.027 0.000 1.189 70 L CA 0.376 55.191 54.840 -0.041 0.000 0.846 70 L CB 0.470 42.467 42.059 -0.103 0.000 1.111 70 L HN 0.007 nan 8.230 nan 0.000 0.475 71 R N 3.069 123.562 120.500 -0.012 0.000 2.641 71 R HA 0.108 4.448 4.340 0.001 0.000 0.269 71 R C -1.474 174.812 176.300 -0.022 0.000 1.074 71 R CA -1.457 54.636 56.100 -0.011 0.000 1.133 71 R CB 0.207 30.506 30.300 -0.002 0.000 1.029 71 R HN 0.383 nan 8.270 nan 0.000 0.488 72 P HA -0.163 nan 4.420 nan 0.000 0.218 72 P C 0.013 177.309 177.300 -0.007 0.000 1.148 72 P CA 1.408 64.496 63.100 -0.021 0.000 0.822 72 P CB 0.248 31.933 31.700 -0.026 0.000 0.784 73 E N -1.303 118.894 120.200 -0.005 0.000 2.476 73 E HA 0.044 4.394 4.350 0.001 0.000 0.196 73 E C -0.183 176.417 176.600 -0.001 0.000 1.029 73 E CA -0.219 56.182 56.400 0.003 0.000 0.896 73 E CB -0.067 29.638 29.700 0.008 0.000 1.012 73 E HN 0.302 nan 8.360 nan 0.000 0.475 74 D N 1.595 121.988 120.400 -0.012 0.000 2.414 74 D HA 0.117 4.758 4.640 0.001 0.000 0.242 74 D C 0.002 176.277 176.300 -0.041 0.000 1.129 74 D CA 0.170 54.162 54.000 -0.013 0.000 0.885 74 D CB 0.899 41.689 40.800 -0.017 0.000 1.198 74 D HN 0.063 nan 8.370 nan 0.000 0.437 75 A N 2.111 124.918 122.820 -0.021 0.000 2.440 75 A HA 0.460 4.780 4.320 0.001 0.000 0.251 75 A C -0.443 177.055 177.584 -0.144 0.000 1.089 75 A CA -0.089 51.898 52.037 -0.082 0.000 0.779 75 A CB 0.127 19.182 19.000 0.092 0.000 1.022 75 A HN 0.438 nan 8.150 nan 0.000 0.492 76 L N 2.386 123.359 121.223 -0.417 0.000 2.565 76 L HA 0.744 5.085 4.340 0.001 0.000 0.261 76 L C -1.808 174.708 176.870 -0.590 0.000 0.932 76 L CA -0.092 54.593 54.840 -0.258 0.000 0.878 76 L CB 1.514 43.480 42.059 -0.155 0.000 1.333 76 L HN 0.620 nan 8.230 nan 0.000 0.409 77 F N 4.016 124.071 119.950 0.175 0.000 2.576 77 F HA 0.635 5.163 4.527 0.002 0.000 0.313 77 F C -0.560 175.288 175.800 0.080 0.000 1.078 77 F CA -0.572 57.388 58.000 -0.067 0.000 0.921 77 F CB 1.798 40.672 39.000 -0.210 0.000 1.232 77 F HN 0.118 nan 8.300 nan 0.000 0.459 78 F N 2.019 121.867 119.950 -0.171 0.000 2.397 78 F HA 0.582 5.109 4.527 -0.001 0.000 0.331 78 F C -0.594 174.920 175.800 -0.475 0.000 1.090 78 F CA -1.854 56.080 58.000 -0.110 0.000 1.065 78 F CB 1.024 40.017 39.000 -0.012 0.000 1.184 78 F HN 0.166 nan 8.300 nan 0.000 0.499 79 F N 1.282 121.423 119.950 0.318 0.000 2.557 79 F HA 0.587 5.115 4.527 0.002 0.000 0.316 79 F C -0.738 175.169 175.800 0.179 0.000 1.141 79 F CA -0.995 57.129 58.000 0.207 0.000 0.922 79 F CB 1.902 41.002 39.000 0.166 0.000 1.194 79 F HN -0.030 nan 8.300 nan 0.000 0.443 80 V N 3.397 123.485 119.914 0.290 0.000 2.482 80 V HA 0.320 4.440 4.120 0.001 0.000 0.295 80 V C -0.345 175.855 176.094 0.176 0.000 1.026 80 V CA -1.313 61.114 62.300 0.212 0.000 0.856 80 V CB 1.543 33.453 31.823 0.145 0.000 1.001 80 V HN 0.828 nan 8.190 nan 0.000 0.424 81 N N 4.696 123.493 118.700 0.163 0.000 2.699 81 N HA -0.232 4.509 4.740 0.001 0.000 0.256 81 N C 0.911 176.488 175.510 0.111 0.000 0.993 81 N CA 1.319 54.435 53.050 0.109 0.000 0.759 81 N CB -0.792 37.733 38.487 0.063 0.000 0.906 81 N HN 0.971 nan 8.380 nan 0.000 0.541 82 N N -2.889 115.901 118.700 0.149 0.000 2.946 82 N HA -0.189 4.552 4.740 0.001 0.000 0.207 82 N C -0.185 175.435 175.510 0.184 0.000 0.906 82 N CA 2.081 55.212 53.050 0.134 0.000 1.035 82 N CB -1.085 37.446 38.487 0.073 0.000 0.998 82 N HN 0.749 nan 8.380 nan 0.000 0.595 83 T N -1.036 113.624 114.554 0.177 0.000 2.943 83 T HA 0.709 5.060 4.350 0.001 0.000 0.284 83 T C 0.527 175.315 174.700 0.146 0.000 1.015 83 T CA -0.754 61.432 62.100 0.142 0.000 1.042 83 T CB 1.497 70.418 68.868 0.087 0.000 1.055 83 T HN 0.190 nan 8.240 nan 0.000 0.500 84 I N 3.698 124.303 120.570 0.060 0.000 2.306 84 I HA 0.313 4.484 4.170 0.001 0.000 0.288 84 I C -1.789 174.323 176.117 -0.008 0.000 1.036 84 I CA -2.209 59.060 61.300 -0.052 0.000 1.221 84 I CB 1.138 39.057 38.000 -0.135 0.000 1.385 84 I HN 0.551 nan 8.210 nan 0.000 0.472 85 P HA 0.304 nan 4.420 nan 0.000 0.274 85 P C -2.607 174.701 177.300 0.015 0.000 1.237 85 P CA -1.341 61.789 63.100 0.050 0.000 0.793 85 P CB -0.315 31.448 31.700 0.105 0.000 0.977 86 P HA 0.074 nan 4.420 nan 0.000 0.271 86 P C 1.162 178.462 177.300 -0.000 0.000 1.216 86 P CA -0.037 63.065 63.100 0.002 0.000 0.776 86 P CB 0.131 31.840 31.700 0.015 0.000 0.881 87 T N -1.883 112.653 114.554 -0.031 0.000 2.904 87 T HA -0.129 4.222 4.350 0.001 0.000 0.267 87 T C 1.636 176.345 174.700 0.014 0.000 1.059 87 T CA 1.348 63.425 62.100 -0.038 0.000 1.137 87 T CB -0.883 67.939 68.868 -0.075 0.000 0.879 87 T HN 0.410 nan 8.240 nan 0.000 0.467 88 S N 1.853 117.565 115.700 0.019 0.000 2.436 88 S HA 0.420 4.890 4.470 0.001 0.000 0.228 88 S C 1.284 175.907 174.600 0.039 0.000 1.014 88 S CA 0.039 58.259 58.200 0.032 0.000 0.950 88 S CB -0.804 62.411 63.200 0.025 0.000 0.784 88 S HN 0.843 nan 8.310 nan 0.000 0.504 89 A N 2.799 125.643 122.820 0.040 0.000 2.520 89 A HA 0.442 4.763 4.320 0.001 0.000 0.235 89 A C 0.899 178.516 177.584 0.054 0.000 1.065 89 A CA 0.252 52.317 52.037 0.046 0.000 0.764 89 A CB -0.386 18.644 19.000 0.050 0.000 1.002 89 A HN 0.683 nan 8.150 nan 0.000 0.502 90 T N 0.771 115.354 114.554 0.049 0.000 2.868 90 T HA 0.297 4.647 4.350 0.001 0.000 0.292 90 T C 1.309 176.038 174.700 0.048 0.000 1.028 90 T CA -0.482 61.645 62.100 0.045 0.000 1.059 90 T CB 0.435 69.322 68.868 0.032 0.000 0.991 90 T HN 0.461 nan 8.240 nan 0.000 0.531 91 M N 1.695 121.311 119.600 0.027 0.000 2.213 91 M HA 0.012 4.493 4.480 0.001 0.000 0.263 91 M C 2.592 178.909 176.300 0.029 0.000 1.062 91 M CA 1.744 57.042 55.300 -0.002 0.000 1.105 91 M CB -1.990 30.547 32.600 -0.106 0.000 1.385 91 M HN 0.992 nan 8.290 nan 0.000 0.417 92 G N -0.405 108.405 108.800 0.016 0.000 2.446 92 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 92 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 92 G C 1.461 176.435 174.900 0.124 0.000 1.168 92 G CA 1.015 46.144 45.100 0.049 0.000 0.771 92 G HN 0.554 nan 8.290 nan 0.000 0.551 93 Q N -0.601 119.253 119.800 0.090 0.000 2.046 93 Q HA -0.052 4.288 4.340 0.001 0.000 0.200 93 Q C 2.483 178.546 176.000 0.105 0.000 0.975 93 Q CA 1.243 57.101 55.803 0.091 0.000 0.836 93 Q CB -0.248 28.527 28.738 0.062 0.000 0.896 93 Q HN 0.384 nan 8.270 nan 0.000 0.428 94 L N 0.086 121.372 121.223 0.105 0.000 2.042 94 L HA -0.195 4.146 4.340 0.001 0.000 0.210 94 L C 2.182 179.129 176.870 0.128 0.000 1.076 94 L CA 1.918 56.819 54.840 0.102 0.000 0.749 94 L CB -0.810 41.310 42.059 0.101 0.000 0.893 94 L HN 0.384 nan 8.230 nan 0.000 0.432 95 Y N 0.252 120.581 120.300 0.047 0.000 2.128 95 Y HA -0.249 4.303 4.550 0.004 0.000 0.284 95 Y C 2.458 178.476 175.900 0.197 0.000 1.154 95 Y CA 2.092 60.246 58.100 0.090 0.000 1.149 95 Y CB -0.073 38.403 38.460 0.028 0.000 0.976 95 Y HN 0.258 nan 8.280 nan 0.000 0.505 96 E N 0.205 120.561 120.200 0.260 0.000 2.077 96 E HA -0.201 4.150 4.350 0.001 0.000 0.193 96 E C 1.715 178.321 176.600 0.010 0.000 0.989 96 E CA 1.522 58.034 56.400 0.188 0.000 0.800 96 E CB -0.352 29.455 29.700 0.178 0.000 0.746 96 E HN 0.632 nan 8.360 nan 0.000 0.452 97 D N 0.057 120.461 120.400 0.006 0.000 2.277 97 D HA -0.033 4.608 4.640 0.001 0.000 0.208 97 D C 1.111 177.356 176.300 -0.093 0.000 0.962 97 D CA 0.613 54.592 54.000 -0.035 0.000 0.865 97 D CB 0.064 40.868 40.800 0.006 0.000 0.939 97 D HN 0.153 nan 8.370 nan 0.000 0.510 98 N N -0.231 118.402 118.700 -0.111 0.000 2.113 98 N HA -0.024 4.717 4.740 0.001 0.000 0.223 98 N C 0.039 175.466 175.510 -0.139 0.000 1.310 98 N CA -0.114 52.877 53.050 -0.098 0.000 0.896 98 N CB 0.842 39.328 38.487 -0.002 0.000 1.097 98 N HN 0.370 nan 8.380 nan 0.000 0.507 99 H N 1.002 119.918 119.070 -0.257 0.000 2.948 99 H HA 0.213 4.770 4.556 0.001 0.000 0.351 99 H C 0.202 175.459 175.328 -0.117 0.000 1.079 99 H CA 0.194 56.062 56.048 -0.301 0.000 1.407 99 H CB 0.611 29.873 29.762 -0.833 0.000 1.373 99 H HN -0.048 nan 8.280 nan 0.000 0.605 100 E N 2.038 122.344 120.200 0.176 0.000 2.359 100 E HA 0.024 4.375 4.350 0.001 0.000 0.255 100 E C 0.782 177.480 176.600 0.163 0.000 1.191 100 E CA -0.579 55.902 56.400 0.135 0.000 0.952 100 E CB 0.603 30.419 29.700 0.193 0.000 1.152 100 E HN 0.818 nan 8.360 nan 0.000 0.496 101 E N 0.748 121.018 120.200 0.115 0.000 2.338 101 E HA -0.164 4.187 4.350 0.001 0.000 0.197 101 E C 0.790 177.347 176.600 -0.072 0.000 1.007 101 E CA 0.791 57.216 56.400 0.042 0.000 0.849 101 E CB -0.008 29.788 29.700 0.161 0.000 0.774 101 E HN 0.399 nan 8.360 nan 0.000 0.506 102 D N -0.872 119.608 120.400 0.133 0.000 2.349 102 D HA -0.167 4.474 4.640 0.001 0.000 0.224 102 D C -0.192 176.144 176.300 0.059 0.000 1.029 102 D CA -0.039 53.941 54.000 -0.035 0.000 0.879 102 D CB -0.346 40.553 40.800 0.166 0.000 0.906 102 D HN 0.161 nan 8.370 nan 0.000 0.528 103 Y N -2.441 117.949 120.300 0.150 0.000 4.841 103 Y HA -0.234 4.317 4.550 0.001 0.000 0.242 103 Y C -0.273 175.557 175.900 -0.117 0.000 1.002 103 Y CA -0.103 57.943 58.100 -0.090 0.000 2.011 103 Y CB -2.853 35.496 38.460 -0.185 0.000 1.554 103 Y HN 0.020 nan 8.280 nan 0.000 0.618 104 F N 0.273 120.337 119.950 0.190 0.000 2.397 104 F HA 0.557 5.085 4.527 0.001 0.000 0.331 104 F C 0.340 176.170 175.800 0.050 0.000 1.090 104 F CA -1.217 56.819 58.000 0.060 0.000 1.065 104 F CB 1.089 39.948 39.000 -0.235 0.000 1.184 104 F HN -0.143 nan 8.300 nan 0.000 0.499 105 L N 3.945 125.287 121.223 0.200 0.000 2.289 105 L HA 0.400 4.741 4.340 0.001 0.000 0.285 105 L C -1.561 175.240 176.870 -0.115 0.000 1.049 105 L CA -0.469 54.439 54.840 0.114 0.000 0.804 105 L CB 0.169 42.344 42.059 0.194 0.000 1.195 105 L HN 0.415 nan 8.230 nan 0.000 0.428 106 Y N 4.327 124.567 120.300 -0.100 0.000 2.331 106 Y HA 0.599 5.151 4.550 0.003 0.000 0.338 106 Y C -0.289 175.532 175.900 -0.133 0.000 0.976 106 Y CA -0.698 57.185 58.100 -0.361 0.000 1.137 106 Y CB 1.806 39.763 38.460 -0.839 0.000 1.172 106 Y HN 0.295 nan 8.280 nan 0.000 0.478 107 V N 3.639 123.618 119.914 0.109 0.000 2.444 107 V HA 0.747 4.868 4.120 0.001 0.000 0.294 107 V C -0.183 176.134 176.094 0.371 0.000 1.022 107 V CA -0.925 61.456 62.300 0.135 0.000 0.850 107 V CB 1.360 33.071 31.823 -0.186 0.000 0.992 107 V HN 0.856 nan 8.190 nan 0.000 0.426 108 A N 4.892 127.969 122.820 0.430 0.000 2.312 108 A HA 0.904 5.224 4.320 0.001 0.000 0.328 108 A C -0.936 176.890 177.584 0.403 0.000 1.158 108 A CA -0.452 51.768 52.037 0.306 0.000 0.821 108 A CB 0.883 19.983 19.000 0.167 0.000 1.170 108 A HN 1.088 nan 8.150 nan 0.000 0.490 109 Y N -0.010 120.470 120.300 0.300 0.000 2.524 109 Y HA 0.842 5.393 4.550 0.002 0.000 0.344 109 Y C -0.170 175.949 175.900 0.366 0.000 1.012 109 Y CA -1.127 57.228 58.100 0.425 0.000 1.068 109 Y CB 1.582 40.274 38.460 0.388 0.000 1.249 109 Y HN 0.701 nan 8.280 nan 0.000 0.468 110 S N 1.431 117.535 115.700 0.673 0.000 2.565 110 S HA 0.332 4.803 4.470 0.001 0.000 0.269 110 S C -1.552 173.360 174.600 0.520 0.000 1.153 110 S CA -0.852 57.641 58.200 0.488 0.000 0.835 110 S CB 0.838 64.271 63.200 0.387 0.000 1.122 110 S HN 0.968 nan 8.310 nan 0.000 0.462 111 D N 0.000 120.621 120.400 0.368 0.000 6.856 111 D HA 0.000 4.641 4.640 0.001 0.000 0.175 111 D CA 0.000 54.207 54.000 0.346 0.000 0.868 111 D CB 0.000 40.926 40.800 0.210 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683