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 3pyu_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 L N 2.817 124.028 121.223 -0.020 0.000 1.435 2 L HA -0.205 4.135 4.340 -0.000 0.000 0.394 2 L C 1.135 177.989 176.870 -0.026 0.000 1.004 2 L CA 0.926 55.752 54.840 -0.023 0.000 1.225 2 L CB -0.652 41.391 42.059 -0.026 0.000 0.571 2 L HN 0.727 nan 8.230 nan 0.000 0.324 3 T N -2.059 112.480 114.554 -0.025 0.000 2.939 3 T HA 0.004 4.354 4.350 -0.000 0.000 0.254 3 T C 0.389 175.070 174.700 -0.032 0.000 1.041 3 T CA 1.033 63.117 62.100 -0.026 0.000 1.142 3 T CB 0.215 69.070 68.868 -0.022 0.000 0.874 3 T HN 0.626 nan 8.240 nan 0.000 0.452 4 D N 1.594 121.974 120.400 -0.033 0.000 2.542 4 D HA 0.419 5.059 4.640 -0.000 0.000 0.252 4 D C -2.156 174.123 176.300 -0.035 0.000 1.222 4 D CA -2.476 51.502 54.000 -0.037 0.000 0.895 4 D CB 2.095 42.875 40.800 -0.033 0.000 1.207 4 D HN -0.166 nan 8.370 nan 0.000 0.558 5 P HA -0.137 nan 4.420 nan 0.000 0.214 5 P C 1.581 178.870 177.300 -0.019 0.000 1.163 5 P CA 0.687 63.767 63.100 -0.033 0.000 0.883 5 P CB 0.232 31.910 31.700 -0.036 0.000 0.788 6 I N 0.091 120.659 120.570 -0.003 0.000 2.058 6 I HA -0.218 3.952 4.170 -0.000 0.000 0.235 6 I C 2.255 178.361 176.117 -0.019 0.000 1.053 6 I CA 2.067 63.379 61.300 0.019 0.000 1.313 6 I CB -2.119 35.918 38.000 0.062 0.000 1.039 6 I HN -0.092 nan 8.210 nan 0.000 0.396 7 A N 0.569 123.371 122.820 -0.030 0.000 2.125 7 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 7 A C 1.971 179.521 177.584 -0.055 0.000 1.156 7 A CA 1.895 53.901 52.037 -0.052 0.000 0.671 7 A CB -0.971 17.999 19.000 -0.051 0.000 0.794 7 A HN 0.617 nan 8.150 nan 0.000 0.459 8 D N -0.467 119.908 120.400 -0.042 0.000 2.097 8 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 8 D C 1.906 178.180 176.300 -0.043 0.000 0.989 8 D CA 1.823 55.799 54.000 -0.039 0.000 0.827 8 D CB -0.275 40.507 40.800 -0.030 0.000 0.966 8 D HN 0.454 nan 8.370 nan 0.000 0.456 9 M N -0.003 119.570 119.600 -0.044 0.000 2.067 9 M HA -0.133 4.347 4.480 -0.000 0.000 0.260 9 M C 1.967 178.223 176.300 -0.073 0.000 1.069 9 M CA 1.465 56.735 55.300 -0.050 0.000 1.117 9 M CB -0.184 32.384 32.600 -0.053 0.000 1.334 9 M HN 0.148 nan 8.290 nan 0.000 0.407 10 L N -0.402 120.768 121.223 -0.089 0.000 2.127 10 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 10 L C 2.346 179.138 176.870 -0.130 0.000 1.089 10 L CA 1.698 56.464 54.840 -0.124 0.000 0.757 10 L CB -1.691 40.285 42.059 -0.138 0.000 0.899 10 L HN 0.419 nan 8.230 nan 0.000 0.434 11 T N -0.675 113.816 114.554 -0.105 0.000 2.643 11 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 11 T C 2.044 176.692 174.700 -0.087 0.000 1.045 11 T CA 0.922 62.963 62.100 -0.099 0.000 1.155 11 T CB -0.152 68.670 68.868 -0.076 0.000 0.863 11 T HN 0.230 nan 8.240 nan 0.000 0.420 12 R N 0.815 121.275 120.500 -0.066 0.000 2.168 12 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 12 R C 2.437 178.695 176.300 -0.069 0.000 1.123 12 R CA 1.692 57.760 56.100 -0.053 0.000 0.928 12 R CB -1.364 28.915 30.300 -0.035 0.000 0.873 12 R HN 0.457 nan 8.270 nan 0.000 0.434 13 I N 0.272 120.793 120.570 -0.082 0.000 2.091 13 I HA -0.396 3.774 4.170 -0.000 0.000 0.240 13 I C 2.938 178.983 176.117 -0.121 0.000 1.046 13 I CA 1.858 63.098 61.300 -0.100 0.000 1.306 13 I CB -0.481 37.446 38.000 -0.122 0.000 1.018 13 I HN 0.276 nan 8.210 nan 0.000 0.404 14 R N 1.087 121.503 120.500 -0.141 0.000 2.103 14 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 14 R C 2.233 178.454 176.300 -0.131 0.000 1.132 14 R CA 2.364 58.368 56.100 -0.159 0.000 0.925 14 R CB -0.272 29.923 30.300 -0.175 0.000 0.842 14 R HN 0.383 nan 8.270 nan 0.000 0.430 15 N N 0.543 119.180 118.700 -0.106 0.000 2.104 15 N HA -0.176 4.563 4.740 -0.000 0.000 0.190 15 N C 1.608 177.067 175.510 -0.086 0.000 1.024 15 N CA 1.521 54.517 53.050 -0.090 0.000 0.853 15 N CB -0.578 37.868 38.487 -0.068 0.000 1.008 15 N HN 0.362 nan 8.380 nan 0.000 0.424 16 A N 0.995 123.774 122.820 -0.069 0.000 1.834 16 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 16 A C 2.397 179.966 177.584 -0.025 0.000 1.203 16 A CA 3.021 55.038 52.037 -0.034 0.000 0.621 16 A CB -1.622 17.367 19.000 -0.018 0.000 0.841 16 A HN 0.512 nan 8.150 nan 0.000 0.446 17 T N -2.472 112.046 114.554 -0.061 0.000 2.802 17 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 17 T C 1.768 176.353 174.700 -0.191 0.000 1.062 17 T CA 1.874 63.916 62.100 -0.098 0.000 1.133 17 T CB -0.344 68.381 68.868 -0.238 0.000 0.852 17 T HN 0.325 nan 8.240 nan 0.000 0.485 18 R N 0.826 121.183 120.500 -0.239 0.000 2.236 18 R HA 0.192 4.532 4.340 -0.000 0.000 0.208 18 R C 2.280 178.258 176.300 -0.537 0.000 1.036 18 R CA 0.881 56.769 56.100 -0.354 0.000 1.001 18 R CB -0.255 29.927 30.300 -0.196 0.000 0.896 18 R HN 0.647 nan 8.270 nan 0.000 0.464 19 V N -4.925 114.756 119.914 -0.387 0.000 3.477 19 V HA 0.265 4.385 4.120 -0.000 0.000 0.297 19 V C -0.249 175.793 176.094 -0.087 0.000 1.433 19 V CA -0.369 61.776 62.300 -0.258 0.000 1.052 19 V CB -0.427 31.350 31.823 -0.076 0.000 0.895 19 V HN 0.334 nan 8.190 nan 0.000 0.438 20 Y N -1.305 119.093 120.300 0.163 0.000 4.936 20 Y HA -0.176 4.374 4.550 -0.000 0.000 0.266 20 Y C 0.943 176.814 175.900 -0.048 0.000 0.909 20 Y CA 0.162 58.327 58.100 0.108 0.000 1.828 20 Y CB -2.209 36.153 38.460 -0.163 0.000 1.283 20 Y HN 0.305 nan 8.280 nan 0.000 0.511 21 K N 2.227 122.721 120.400 0.157 0.000 2.547 21 K HA -0.172 4.147 4.320 -0.000 0.000 0.275 21 K C 1.444 178.134 176.600 0.151 0.000 1.001 21 K CA 1.085 57.434 56.287 0.104 0.000 1.111 21 K CB 0.376 32.917 32.500 0.069 0.000 0.832 21 K HN 0.689 nan 8.250 nan 0.000 0.485 22 E N 1.803 122.051 120.200 0.081 0.000 2.049 22 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 22 E C 0.059 176.764 176.600 0.176 0.000 1.007 22 E CA 1.470 57.946 56.400 0.126 0.000 0.809 22 E CB 0.270 30.031 29.700 0.102 0.000 0.749 22 E HN 0.658 nan 8.360 nan 0.000 0.450 23 S N -1.557 114.178 115.700 0.058 0.000 2.570 23 S HA 0.538 5.007 4.470 -0.000 0.000 0.270 23 S C -0.883 173.654 174.600 -0.105 0.000 1.149 23 S CA -0.885 57.258 58.200 -0.095 0.000 0.837 23 S CB 2.302 65.236 63.200 -0.445 0.000 1.124 23 S HN 0.032 nan 8.310 nan 0.000 0.465 24 T N 2.051 116.529 114.554 -0.127 0.000 2.956 24 T HA 0.552 4.902 4.350 -0.000 0.000 0.312 24 T C -1.384 173.264 174.700 -0.086 0.000 1.151 24 T CA -0.665 61.381 62.100 -0.090 0.000 1.024 24 T CB 1.531 70.371 68.868 -0.047 0.000 1.140 24 T HN 0.695 nan 8.240 nan 0.000 0.473 25 D N 0.938 121.296 120.400 -0.069 0.000 2.393 25 D HA 0.537 5.177 4.640 -0.000 0.000 0.246 25 D C -0.166 176.211 176.300 0.130 0.000 1.275 25 D CA -0.122 53.880 54.000 0.004 0.000 0.979 25 D CB 0.628 41.345 40.800 -0.139 0.000 1.101 25 D HN 0.429 nan 8.370 nan 0.000 0.505 26 V N -1.000 119.122 119.914 0.346 0.000 2.863 26 V HA 0.247 4.367 4.120 -0.000 0.000 0.259 26 V C -2.993 173.138 176.094 0.062 0.000 1.683 26 V CA -1.511 60.931 62.300 0.235 0.000 0.892 26 V CB 1.839 33.695 31.823 0.055 0.000 1.222 26 V HN 0.295 nan 8.190 nan 0.000 0.469 27 P HA 0.213 nan 4.420 nan 0.000 0.266 27 P C -0.152 176.985 177.300 -0.271 0.000 1.180 27 P CA 1.028 63.733 63.100 -0.658 0.000 0.765 27 P CB 0.438 31.845 31.700 -0.488 0.000 0.806 28 A N 2.442 125.124 122.820 -0.230 0.000 2.340 28 A HA 0.586 4.906 4.320 -0.000 0.000 0.268 28 A C 0.149 177.696 177.584 -0.062 0.000 1.100 28 A CA 0.264 52.247 52.037 -0.089 0.000 0.803 28 A CB 0.052 19.028 19.000 -0.039 0.000 1.043 28 A HN 0.574 nan 8.150 nan 0.000 0.488 29 S N 1.147 116.833 115.700 -0.023 0.000 2.548 29 S HA 0.369 4.838 4.470 -0.000 0.000 0.278 29 S C 0.437 175.060 174.600 0.039 0.000 1.150 29 S CA -0.466 57.740 58.200 0.010 0.000 0.907 29 S CB 1.153 64.369 63.200 0.027 0.000 1.108 29 S HN 0.854 nan 8.310 nan 0.000 0.459 30 R N 0.650 121.187 120.500 0.062 0.000 2.154 30 R HA -0.131 4.209 4.340 -0.000 0.000 0.248 30 R C 1.419 177.780 176.300 0.101 0.000 1.155 30 R CA 2.207 58.353 56.100 0.077 0.000 0.979 30 R CB -0.373 29.977 30.300 0.084 0.000 0.869 30 R HN 0.719 nan 8.270 nan 0.000 0.452 31 F N 0.776 120.701 119.950 -0.042 0.000 2.179 31 F HA 0.026 4.553 4.527 -0.000 0.000 0.292 31 F C 1.898 177.651 175.800 -0.078 0.000 1.089 31 F CA 1.266 59.236 58.000 -0.050 0.000 1.295 31 F CB 0.052 39.023 39.000 -0.048 0.000 1.041 31 F HN -0.147 nan 8.300 nan 0.000 0.487 32 K N 0.130 120.554 120.400 0.040 0.000 2.097 32 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 32 K C 1.979 178.431 176.600 -0.248 0.000 1.049 32 K CA 1.622 57.849 56.287 -0.100 0.000 0.933 32 K CB -0.289 32.173 32.500 -0.063 0.000 0.717 32 K HN 0.355 nan 8.250 nan 0.000 0.442 33 E N 1.062 121.133 120.200 -0.216 0.000 2.013 33 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 33 E C 2.045 178.474 176.600 -0.285 0.000 1.018 33 E CA 1.235 57.446 56.400 -0.314 0.000 0.834 33 E CB 0.065 29.734 29.700 -0.052 0.000 0.770 33 E HN 0.223 nan 8.360 nan 0.000 0.459 34 E N 0.271 120.356 120.200 -0.192 0.000 2.147 34 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 34 E C 2.140 178.577 176.600 -0.271 0.000 1.005 34 E CA 0.938 57.213 56.400 -0.207 0.000 0.810 34 E CB -0.161 29.380 29.700 -0.265 0.000 0.736 34 E HN 0.333 nan 8.360 nan 0.000 0.460 35 I N 0.755 121.108 120.570 -0.361 0.000 2.113 35 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 35 I C 2.668 178.663 176.117 -0.202 0.000 1.070 35 I CA 1.046 62.165 61.300 -0.302 0.000 1.332 35 I CB -1.284 36.549 38.000 -0.278 0.000 1.044 35 I HN 0.122 nan 8.210 nan 0.000 0.402 36 L N 0.409 121.476 121.223 -0.261 0.000 2.042 36 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 36 L C 2.727 179.564 176.870 -0.054 0.000 1.076 36 L CA 1.271 55.970 54.840 -0.235 0.000 0.749 36 L CB -0.641 41.068 42.059 -0.582 0.000 0.893 36 L HN 0.263 nan 8.230 nan 0.000 0.432 37 R N 0.600 121.080 120.500 -0.034 0.000 2.332 37 R HA -0.184 4.155 4.340 -0.000 0.000 0.239 37 R C 1.687 178.032 176.300 0.076 0.000 1.160 37 R CA 1.298 57.485 56.100 0.144 0.000 1.020 37 R CB -0.155 30.209 30.300 0.106 0.000 0.859 37 R HN 0.465 nan 8.270 nan 0.000 0.478 38 I N -0.764 119.821 120.570 0.025 0.000 4.032 38 I HA -0.091 4.079 4.170 -0.000 0.000 0.313 38 I C 1.393 177.567 176.117 0.094 0.000 1.272 38 I CA -0.240 61.084 61.300 0.041 0.000 1.307 38 I CB 0.089 38.090 38.000 0.001 0.000 1.155 38 I HN 0.091 nan 8.210 nan 0.000 0.431 39 L N 1.250 122.522 121.223 0.082 0.000 2.191 39 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 39 L C 2.662 179.641 176.870 0.183 0.000 1.103 39 L CA 2.049 56.983 54.840 0.158 0.000 0.769 39 L CB -1.500 40.604 42.059 0.076 0.000 0.908 39 L HN 0.226 nan 8.230 nan 0.000 0.438 40 A N -0.538 122.371 122.820 0.149 0.000 1.843 40 A HA -0.165 4.154 4.320 -0.000 0.000 0.213 40 A C 2.419 180.052 177.584 0.081 0.000 1.239 40 A CA 1.000 53.115 52.037 0.131 0.000 0.606 40 A CB -0.581 18.519 19.000 0.167 0.000 0.903 40 A HN 0.247 nan 8.150 nan 0.000 0.455 41 R N -0.323 120.223 120.500 0.078 0.000 2.227 41 R HA -0.241 4.099 4.340 -0.000 0.000 0.259 41 R C 1.291 177.608 176.300 0.029 0.000 1.139 41 R CA 2.231 58.360 56.100 0.049 0.000 0.969 41 R CB -0.180 30.150 30.300 0.050 0.000 0.903 41 R HN 0.523 nan 8.270 nan 0.000 0.452 42 E N -1.607 118.620 120.200 0.045 0.000 2.474 42 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 42 E C 0.710 177.209 176.600 -0.169 0.000 1.039 42 E CA 0.762 57.157 56.400 -0.008 0.000 0.881 42 E CB 1.108 30.866 29.700 0.096 0.000 0.970 42 E HN 0.617 nan 8.360 nan 0.000 0.486 43 G N 1.304 110.038 108.800 -0.110 0.000 2.203 43 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 43 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 43 G C 0.330 175.065 174.900 -0.275 0.000 1.058 43 G CA 0.104 45.103 45.100 -0.168 0.000 0.781 43 G HN 0.229 nan 8.290 nan 0.000 0.496 44 F N 0.024 119.980 119.950 0.010 0.000 2.505 44 F HA 0.394 4.921 4.527 -0.000 0.000 0.289 44 F C 1.843 177.629 175.800 -0.024 0.000 1.101 44 F CA 0.693 58.682 58.000 -0.019 0.000 1.446 44 F CB 0.254 39.236 39.000 -0.030 0.000 1.123 44 F HN 0.457 nan 8.300 nan 0.000 0.564 45 I N -2.640 118.039 120.570 0.181 0.000 2.562 45 I HA 0.371 4.540 4.170 -0.000 0.000 0.301 45 I C 0.822 177.015 176.117 0.127 0.000 1.003 45 I CA -0.809 60.577 61.300 0.143 0.000 1.127 45 I CB 2.050 40.147 38.000 0.161 0.000 1.304 45 I HN -0.126 nan 8.210 nan 0.000 0.446 46 K N 3.157 123.643 120.400 0.143 0.000 2.057 46 K HA 0.241 4.561 4.320 -0.000 0.000 0.206 46 K C 0.804 177.480 176.600 0.128 0.000 1.050 46 K CA 1.104 57.460 56.287 0.116 0.000 0.935 46 K CB -0.126 32.446 32.500 0.120 0.000 0.715 46 K HN 1.005 nan 8.250 nan 0.000 0.439 47 G N -0.592 108.343 108.800 0.225 0.000 2.327 47 G HA2 0.278 4.237 3.960 -0.000 0.000 0.291 47 G HA3 0.278 4.237 3.960 -0.000 0.000 0.291 47 G C -2.130 173.030 174.900 0.434 0.000 1.290 47 G CA -0.714 44.535 45.100 0.248 0.000 0.857 47 G HN 0.198 nan 8.290 nan 0.000 0.520 48 Y N -1.084 119.346 120.300 0.216 0.000 2.581 48 Y HA 0.819 5.369 4.550 -0.000 0.000 0.337 48 Y C -0.852 175.152 175.900 0.174 0.000 1.108 48 Y CA -0.869 57.357 58.100 0.211 0.000 1.033 48 Y CB 1.523 40.042 38.460 0.099 0.000 1.318 48 Y HN 0.967 nan 8.280 nan 0.000 0.459 49 E N 1.142 121.488 120.200 0.242 0.000 2.390 49 E HA 0.486 4.836 4.350 -0.000 0.000 0.277 49 E C -1.270 175.449 176.600 0.198 0.000 0.939 49 E CA -1.465 55.004 56.400 0.115 0.000 0.769 49 E CB 1.818 31.573 29.700 0.092 0.000 1.251 49 E HN 0.612 nan 8.360 nan 0.000 0.450 50 R N 1.004 121.596 120.500 0.153 0.000 4.806 50 R HA 0.148 4.488 4.340 -0.000 0.000 0.194 50 R C -0.104 176.271 176.300 0.125 0.000 2.211 50 R CA -0.069 56.120 56.100 0.147 0.000 1.801 50 R CB -1.217 29.152 30.300 0.114 0.000 1.251 50 R HN 0.306 nan 8.270 nan 0.000 0.747 51 V N 0.611 120.606 119.914 0.135 0.000 3.230 51 V HA -0.171 3.949 4.120 -0.000 0.000 0.302 51 V C 0.776 176.945 176.094 0.125 0.000 1.158 51 V CA 0.790 63.158 62.300 0.114 0.000 1.279 51 V CB 0.408 32.290 31.823 0.098 0.000 0.983 51 V HN 0.407 nan 8.190 nan 0.000 0.506 52 D N 0.861 121.319 120.400 0.096 0.000 2.269 52 D HA 0.679 5.319 4.640 -0.000 0.000 0.244 52 D C -1.111 175.232 176.300 0.072 0.000 0.992 52 D CA -0.073 53.992 54.000 0.109 0.000 0.894 52 D CB 1.941 42.788 40.800 0.078 0.000 1.248 52 D HN 0.253 nan 8.370 nan 0.000 0.468 53 V N 2.697 122.676 119.914 0.108 0.000 2.509 53 V HA 0.186 4.306 4.120 -0.000 0.000 0.289 53 V C -1.246 174.891 176.094 0.073 0.000 1.026 53 V CA -0.884 61.418 62.300 0.004 0.000 0.872 53 V CB 1.568 33.237 31.823 -0.256 0.000 1.017 53 V HN 0.727 nan 8.190 nan 0.000 0.436 54 D N 4.229 124.652 120.400 0.039 0.000 2.812 54 D HA -0.140 4.500 4.640 -0.000 0.000 0.237 54 D C 1.387 177.726 176.300 0.065 0.000 1.162 54 D CA 1.918 55.945 54.000 0.044 0.000 0.740 54 D CB -1.062 39.761 40.800 0.037 0.000 1.000 54 D HN 1.393 nan 8.370 nan 0.000 0.416 55 G N -0.278 108.557 108.800 0.059 0.000 2.270 55 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.268 55 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.268 55 G C 0.309 175.251 174.900 0.070 0.000 0.982 55 G CA 0.955 46.088 45.100 0.055 0.000 0.628 55 G HN 0.565 nan 8.290 nan 0.000 0.544 56 K N 1.524 121.992 120.400 0.113 0.000 2.234 56 K HA 0.434 4.753 4.320 -0.000 0.000 0.277 56 K C -2.655 174.052 176.600 0.178 0.000 1.038 56 K CA -2.046 54.316 56.287 0.125 0.000 0.888 56 K CB 1.630 34.236 32.500 0.177 0.000 1.091 56 K HN -0.012 nan 8.250 nan 0.000 0.467 57 P HA -0.082 nan 4.420 nan 0.000 0.261 57 P C -1.173 176.104 177.300 -0.039 0.000 1.173 57 P CA 0.775 63.899 63.100 0.040 0.000 0.760 57 P CB 0.210 31.896 31.700 -0.023 0.000 0.783 58 Y N 1.453 121.766 120.300 0.022 0.000 2.889 58 Y HA 0.593 5.142 4.550 -0.000 0.000 0.317 58 Y C -0.263 175.655 175.900 0.031 0.000 1.414 58 Y CA -0.866 57.242 58.100 0.014 0.000 1.091 58 Y CB 1.323 39.784 38.460 0.003 0.000 1.358 58 Y HN 0.014 nan 8.280 nan 0.000 0.487 59 L N 1.975 123.331 121.223 0.221 0.000 2.438 59 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 59 L C -0.937 175.989 176.870 0.093 0.000 0.972 59 L CA -1.131 53.803 54.840 0.157 0.000 0.831 59 L CB 1.755 43.872 42.059 0.096 0.000 1.273 59 L HN 0.378 nan 8.230 nan 0.000 0.405 60 R N 2.400 122.930 120.500 0.049 0.000 2.248 60 R HA 0.352 4.692 4.340 -0.000 0.000 0.328 60 R C -0.657 175.530 176.300 -0.189 0.000 1.067 60 R CA -0.475 55.509 56.100 -0.193 0.000 0.924 60 R CB 1.384 31.454 30.300 -0.383 0.000 1.013 60 R HN 0.330 nan 8.270 nan 0.000 0.454 61 V N 5.984 125.788 119.914 -0.182 0.000 2.364 61 V HA 0.184 4.304 4.120 -0.000 0.000 0.272 61 V C -0.400 175.607 176.094 -0.146 0.000 1.036 61 V CA -0.608 61.658 62.300 -0.056 0.000 0.880 61 V CB 0.504 32.318 31.823 -0.014 0.000 0.991 61 V HN 0.507 nan 8.190 nan 0.000 0.460 62 Y N 5.406 125.773 120.300 0.113 0.000 2.425 62 Y HA 0.467 5.017 4.550 -0.000 0.000 0.347 62 Y C 0.365 176.336 175.900 0.119 0.000 0.976 62 Y CA -0.503 57.663 58.100 0.110 0.000 1.190 62 Y CB 0.722 39.237 38.460 0.091 0.000 1.136 62 Y HN 0.457 nan 8.280 nan 0.000 0.517 63 L N 4.425 125.806 121.223 0.265 0.000 2.331 63 L HA 0.317 4.656 4.340 -0.000 0.000 0.278 63 L C 0.253 177.248 176.870 0.209 0.000 1.106 63 L CA -0.468 54.469 54.840 0.162 0.000 0.824 63 L CB 0.737 42.868 42.059 0.119 0.000 1.142 63 L HN 0.512 nan 8.230 nan 0.000 0.443 64 K N 2.168 122.584 120.400 0.026 0.000 2.185 64 K HA 0.451 4.771 4.320 -0.000 0.000 0.271 64 K C -1.407 175.137 176.600 -0.094 0.000 1.013 64 K CA -0.248 56.086 56.287 0.077 0.000 0.943 64 K CB 0.725 33.248 32.500 0.038 0.000 0.998 64 K HN 0.288 nan 8.250 nan 0.000 0.468 65 Y N -0.458 119.880 120.300 0.064 0.000 2.644 65 Y HA 0.380 4.930 4.550 -0.000 0.000 0.338 65 Y C 0.706 176.624 175.900 0.030 0.000 1.119 65 Y CA -0.938 57.201 58.100 0.066 0.000 1.060 65 Y CB 1.352 39.863 38.460 0.085 0.000 1.294 65 Y HN 0.735 nan 8.280 nan 0.000 0.472 66 G N 0.741 109.662 108.800 0.201 0.000 2.683 66 G HA2 0.451 4.411 3.960 -0.000 0.000 0.260 66 G HA3 0.451 4.411 3.960 -0.000 0.000 0.260 66 G C -2.671 172.273 174.900 0.073 0.000 1.238 66 G CA -1.044 44.122 45.100 0.110 0.000 0.934 66 G HN 0.335 nan 8.290 nan 0.000 0.534 67 P HA 0.285 nan 4.420 nan 0.000 0.276 67 P C 0.288 177.580 177.300 -0.013 0.000 1.252 67 P CA -0.750 62.356 63.100 0.011 0.000 0.802 67 P CB 0.702 32.411 31.700 0.015 0.000 1.035 68 R N 1.082 121.561 120.500 -0.036 0.000 2.971 68 R HA 0.110 4.450 4.340 -0.000 0.000 0.278 68 R C 0.047 176.332 176.300 -0.025 0.000 1.022 68 R CA 0.328 56.397 56.100 -0.053 0.000 1.187 68 R CB 0.306 30.574 30.300 -0.054 0.000 1.126 68 R HN 0.391 nan 8.270 nan 0.000 0.510 69 R N 0.457 120.943 120.500 -0.024 0.000 2.867 69 R HA 0.296 4.636 4.340 -0.000 0.000 0.268 69 R C -0.906 175.393 176.300 -0.001 0.000 1.014 69 R CA -0.884 55.215 56.100 -0.003 0.000 0.946 69 R CB 1.828 32.134 30.300 0.011 0.000 1.208 69 R HN 0.625 nan 8.270 nan 0.000 0.477 70 Q N 0.104 119.908 119.800 0.007 0.000 2.226 70 Q HA 0.603 4.943 4.340 -0.000 0.000 0.256 70 Q C 0.537 176.543 176.000 0.011 0.000 0.962 70 Q CA -0.294 55.513 55.803 0.006 0.000 0.887 70 Q CB 1.893 30.635 28.738 0.007 0.000 1.282 70 Q HN 0.817 nan 8.270 nan 0.000 0.449 71 G N 1.803 110.609 108.800 0.009 0.000 2.660 71 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 71 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 71 G C -2.488 172.420 174.900 0.013 0.000 1.345 71 G CA -1.098 44.008 45.100 0.011 0.000 0.877 71 G HN 0.510 nan 8.290 nan 0.000 0.549 72 P HA 0.431 nan 4.420 nan 0.000 0.264 72 P C -0.189 177.125 177.300 0.023 0.000 1.193 72 P CA 1.128 64.239 63.100 0.018 0.000 0.763 72 P CB 0.454 32.166 31.700 0.020 0.000 0.810 73 D N 2.802 123.216 120.400 0.023 0.000 4.693 73 D HA -0.088 4.552 4.640 -0.000 0.000 0.242 73 D C -1.867 174.447 176.300 0.023 0.000 1.084 73 D CA -0.106 53.912 54.000 0.029 0.000 1.227 73 D CB -0.232 40.594 40.800 0.043 0.000 0.779 73 D HN 0.309 nan 8.370 nan 0.000 0.380 74 P HA -0.056 nan 4.420 nan 0.000 0.271 74 P C -0.177 177.102 177.300 -0.035 0.000 1.535 74 P CA -0.019 63.072 63.100 -0.015 0.000 0.820 74 P CB -0.012 31.672 31.700 -0.027 0.000 1.606 75 R N 1.216 121.719 120.500 0.005 0.000 2.343 75 R HA 0.220 4.560 4.340 -0.000 0.000 0.326 75 R C -2.274 174.023 176.300 -0.006 0.000 1.055 75 R CA -2.051 54.062 56.100 0.022 0.000 0.961 75 R CB -0.943 29.430 30.300 0.121 0.000 0.978 75 R HN 0.209 nan 8.270 nan 0.000 0.443 76 P HA -0.070 nan 4.420 nan 0.000 0.265 76 P C 0.303 177.655 177.300 0.088 0.000 1.187 76 P CA 0.038 63.100 63.100 -0.064 0.000 0.766 76 P CB 0.506 32.080 31.700 -0.210 0.000 0.820 77 E N 2.344 122.605 120.200 0.101 0.000 2.494 77 E HA -0.077 4.273 4.350 -0.000 0.000 0.262 77 E C -0.331 176.363 176.600 0.157 0.000 1.294 77 E CA 0.699 57.185 56.400 0.144 0.000 1.062 77 E CB 0.219 29.997 29.700 0.130 0.000 0.982 77 E HN 0.237 nan 8.360 nan 0.000 0.495 78 Q N 1.057 120.907 119.800 0.083 0.000 2.310 78 Q HA 0.222 4.562 4.340 -0.000 0.000 0.270 78 Q C 0.408 176.222 176.000 -0.310 0.000 1.025 78 Q CA -0.422 55.350 55.803 -0.052 0.000 0.772 78 Q CB 1.953 30.669 28.738 -0.037 0.000 1.253 78 Q HN 0.530 nan 8.270 nan 0.000 0.450 79 V N 2.708 122.516 119.914 -0.177 0.000 2.343 79 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 79 V C 0.787 176.855 176.094 -0.043 0.000 1.051 79 V CA 1.581 63.810 62.300 -0.118 0.000 1.036 79 V CB 0.010 31.797 31.823 -0.060 0.000 0.654 79 V HN 0.550 nan 8.190 nan 0.000 0.451 80 I N -0.910 119.586 120.570 -0.123 0.000 2.371 80 I HA 0.326 4.496 4.170 -0.000 0.000 0.282 80 I C 0.814 176.798 176.117 -0.221 0.000 1.031 80 I CA -0.156 61.074 61.300 -0.116 0.000 1.180 80 I CB 0.817 38.708 38.000 -0.183 0.000 1.336 80 I HN 0.089 nan 8.210 nan 0.000 0.467 81 H N 2.542 121.624 119.070 0.019 0.000 2.333 81 H HA 0.032 4.588 4.556 -0.000 0.000 0.302 81 H C 0.253 175.442 175.328 -0.232 0.000 1.075 81 H CA 1.384 57.434 56.048 0.003 0.000 1.348 81 H CB 0.025 29.940 29.762 0.255 0.000 1.393 81 H HN 0.672 nan 8.280 nan 0.000 0.509 82 H N -0.690 118.011 119.070 -0.616 0.000 3.096 82 H HA 0.424 4.980 4.556 -0.000 0.000 0.335 82 H C -1.622 173.193 175.328 -0.855 0.000 0.990 82 H CA -0.641 54.854 56.048 -0.922 0.000 1.393 82 H CB 0.889 29.613 29.762 -1.731 0.000 1.742 82 H HN 0.174 nan 8.280 nan 0.000 0.501 83 I N 5.530 125.614 120.570 -0.811 0.000 2.545 83 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 83 I C -1.471 174.291 176.117 -0.590 0.000 1.040 83 I CA -0.863 60.073 61.300 -0.607 0.000 1.068 83 I CB 1.217 38.956 38.000 -0.434 0.000 1.251 83 I HN 0.783 nan 8.210 nan 0.000 0.424 84 R N 6.618 126.886 120.500 -0.387 0.000 2.563 84 R HA 0.328 4.668 4.340 -0.000 0.000 0.262 84 R C -1.493 174.733 176.300 -0.124 0.000 1.128 84 R CA -0.791 55.157 56.100 -0.252 0.000 0.969 84 R CB 1.657 31.822 30.300 -0.225 0.000 1.251 84 R HN 0.771 nan 8.270 nan 0.000 0.442 85 R N 4.178 124.621 120.500 -0.096 0.000 2.543 85 R HA 0.167 4.507 4.340 -0.000 0.000 0.277 85 R C 0.412 176.694 176.300 -0.029 0.000 1.074 85 R CA -0.197 55.868 56.100 -0.058 0.000 1.076 85 R CB 0.573 30.843 30.300 -0.050 0.000 0.993 85 R HN 0.534 nan 8.270 nan 0.000 0.459 86 I N 1.137 121.695 120.570 -0.020 0.000 4.056 86 I HA 0.009 4.179 4.170 -0.000 0.000 0.232 86 I C 0.706 176.816 176.117 -0.011 0.000 1.031 86 I CA 0.549 61.846 61.300 -0.006 0.000 1.571 86 I CB -1.221 36.779 38.000 -0.000 0.000 1.470 86 I HN 0.568 nan 8.210 nan 0.000 0.463 87 S N 3.534 119.216 115.700 -0.029 0.000 2.711 87 S HA -0.016 4.454 4.470 -0.000 0.000 0.335 87 S C 0.381 174.967 174.600 -0.023 0.000 1.175 87 S CA 0.019 58.197 58.200 -0.038 0.000 1.372 87 S CB -0.867 62.267 63.200 -0.110 0.000 1.337 87 S HN 0.104 nan 8.310 nan 0.000 0.572 88 K N 4.937 125.333 120.400 -0.007 0.000 2.107 88 K HA 0.259 4.578 4.320 -0.000 0.000 0.251 88 K C -1.376 175.224 176.600 0.000 0.000 1.012 88 K CA -2.052 54.231 56.287 -0.007 0.000 0.920 88 K CB 0.393 32.891 32.500 -0.004 0.000 1.033 88 K HN 0.313 nan 8.250 nan 0.000 0.478 89 P HA -0.130 nan 4.420 nan 0.000 0.217 89 P C 1.064 178.367 177.300 0.005 0.000 1.150 89 P CA 1.302 64.399 63.100 -0.005 0.000 0.832 89 P CB 0.075 31.765 31.700 -0.017 0.000 0.787 90 G N -0.724 108.078 108.800 0.004 0.000 2.598 90 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 90 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 90 G C 0.951 175.861 174.900 0.016 0.000 1.131 90 G CA -0.093 45.011 45.100 0.007 0.000 0.785 90 G HN 0.293 nan 8.290 nan 0.000 0.539 91 R N 0.001 120.516 120.500 0.025 0.000 3.039 91 R HA 0.187 4.527 4.340 -0.000 0.000 0.264 91 R C -0.816 175.521 176.300 0.062 0.000 1.708 91 R CA -0.785 55.338 56.100 0.039 0.000 1.134 91 R CB 0.455 30.772 30.300 0.028 0.000 1.386 91 R HN -0.070 nan 8.270 nan 0.000 0.477 92 R N 1.849 122.414 120.500 0.108 0.000 2.489 92 R HA 0.179 4.519 4.340 -0.000 0.000 0.287 92 R C -0.355 176.072 176.300 0.211 0.000 1.053 92 R CA -0.256 55.962 56.100 0.197 0.000 1.036 92 R CB 0.919 31.482 30.300 0.438 0.000 0.966 92 R HN 0.236 nan 8.270 nan 0.000 0.432 93 V N 5.178 125.143 119.914 0.084 0.000 2.394 93 V HA 0.284 4.404 4.120 -0.000 0.000 0.282 93 V C -0.551 175.512 176.094 -0.051 0.000 1.031 93 V CA -0.494 61.841 62.300 0.059 0.000 0.881 93 V CB 0.953 32.772 31.823 -0.008 0.000 0.982 93 V HN 0.611 nan 8.190 nan 0.000 0.451 94 Y N 3.463 123.772 120.300 0.015 0.000 2.592 94 Y HA 0.391 4.940 4.550 -0.000 0.000 0.354 94 Y C 0.207 176.116 175.900 0.016 0.000 1.063 94 Y CA -0.910 57.199 58.100 0.016 0.000 1.205 94 Y CB 1.766 40.233 38.460 0.011 0.000 1.106 94 Y HN 0.568 nan 8.280 nan 0.000 0.649 95 V N 0.159 120.121 119.914 0.080 0.000 2.572 95 V HA 0.618 4.738 4.120 -0.000 0.000 0.291 95 V C 0.901 177.036 176.094 0.069 0.000 1.039 95 V CA -0.225 62.114 62.300 0.064 0.000 1.055 95 V CB 0.415 32.258 31.823 0.033 0.000 0.969 95 V HN 0.643 nan 8.190 nan 0.000 0.482 96 G N 2.377 111.215 108.800 0.064 0.000 2.583 96 G HA2 0.279 4.239 3.960 -0.000 0.000 0.275 96 G HA3 0.279 4.239 3.960 -0.000 0.000 0.275 96 G C 0.799 175.722 174.900 0.039 0.000 1.342 96 G CA 0.089 45.220 45.100 0.052 0.000 1.030 96 G HN 1.006 nan 8.290 nan 0.000 0.520 97 V N -0.234 119.699 119.914 0.032 0.000 2.256 97 V HA 0.041 4.161 4.120 -0.000 0.000 0.240 97 V C 2.295 178.403 176.094 0.023 0.000 1.036 97 V CA 1.804 64.120 62.300 0.026 0.000 1.008 97 V CB -0.516 31.322 31.823 0.024 0.000 0.648 97 V HN 0.635 nan 8.190 nan 0.000 0.453 98 K N 0.341 120.754 120.400 0.021 0.000 2.773 98 K HA -0.023 4.297 4.320 -0.000 0.000 0.222 98 K C 0.808 177.419 176.600 0.018 0.000 0.985 98 K CA 0.651 56.949 56.287 0.018 0.000 1.126 98 K CB -0.179 32.330 32.500 0.015 0.000 0.919 98 K HN 0.644 nan 8.250 nan 0.000 0.487 99 E N -0.062 120.150 120.200 0.022 0.000 2.639 99 E HA 0.135 4.485 4.350 -0.000 0.000 0.225 99 E C -0.098 176.515 176.600 0.023 0.000 0.921 99 E CA -0.194 56.220 56.400 0.023 0.000 1.184 99 E CB 0.651 30.368 29.700 0.028 0.000 1.160 99 E HN 0.187 nan 8.360 nan 0.000 0.547 100 I N 3.621 124.204 120.570 0.022 0.000 2.752 100 I HA 0.038 4.207 4.170 -0.000 0.000 0.287 100 I C -1.938 174.192 176.117 0.022 0.000 1.188 100 I CA -1.533 59.780 61.300 0.022 0.000 1.427 100 I CB -0.306 37.706 38.000 0.022 0.000 1.365 100 I HN -0.217 nan 8.210 nan 0.000 0.585 101 P HA 0.149 nan 4.420 nan 0.000 0.271 101 P C -0.754 176.562 177.300 0.026 0.000 1.244 101 P CA -0.203 62.913 63.100 0.028 0.000 0.793 101 P CB 0.431 32.154 31.700 0.039 0.000 0.984 102 R N 0.230 120.742 120.500 0.019 0.000 2.651 102 R HA 0.266 4.606 4.340 -0.000 0.000 0.282 102 R C -1.026 175.277 176.300 0.005 0.000 1.565 102 R CA -0.471 55.637 56.100 0.013 0.000 1.661 102 R CB 0.248 30.548 30.300 0.000 0.000 1.189 102 R HN 0.170 nan 8.270 nan 0.000 0.621 103 V N 2.528 122.462 119.914 0.033 0.000 2.479 103 V HA -0.112 4.008 4.120 -0.000 0.000 0.284 103 V C 1.241 177.302 176.094 -0.055 0.000 0.981 103 V CA 0.482 62.806 62.300 0.039 0.000 1.139 103 V CB -0.416 31.499 31.823 0.153 0.000 0.947 103 V HN 0.798 nan 8.190 nan 0.000 0.468 104 R N 3.393 123.789 120.500 -0.174 0.000 3.516 104 R HA -0.176 4.163 4.340 -0.000 0.000 0.271 104 R C 0.308 176.505 176.300 -0.171 0.000 1.098 104 R CA 0.341 56.263 56.100 -0.297 0.000 0.732 104 R CB -0.847 29.098 30.300 -0.592 0.000 1.152 104 R HN 0.781 nan 8.270 nan 0.000 0.455 105 R N -1.886 118.553 120.500 -0.101 0.000 2.994 105 R HA -0.215 4.125 4.340 -0.000 0.000 0.267 105 R C 1.116 177.393 176.300 -0.040 0.000 0.914 105 R CA 1.500 57.562 56.100 -0.064 0.000 0.668 105 R CB -2.206 28.049 30.300 -0.074 0.000 1.524 105 R HN 0.940 nan 8.270 nan 0.000 0.478 106 G N -0.022 108.770 108.800 -0.012 0.000 3.078 106 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.227 106 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.227 106 G C 1.167 176.090 174.900 0.038 0.000 1.306 106 G CA 0.407 45.515 45.100 0.013 0.000 0.841 106 G HN 0.391 nan 8.290 nan 0.000 0.530 107 L N 1.528 122.764 121.223 0.023 0.000 2.189 107 L HA 0.182 4.522 4.340 -0.000 0.000 0.214 107 L C 1.988 178.958 176.870 0.167 0.000 1.097 107 L CA 0.980 55.861 54.840 0.068 0.000 0.764 107 L CB -1.287 40.790 42.059 0.029 0.000 0.900 107 L HN 0.546 nan 8.230 nan 0.000 0.436 108 G N 0.337 109.222 108.800 0.142 0.000 2.420 108 G HA2 0.499 4.459 3.960 -0.000 0.000 0.284 108 G HA3 0.499 4.459 3.960 -0.000 0.000 0.284 108 G C -0.836 174.206 174.900 0.236 0.000 1.177 108 G CA -0.410 44.852 45.100 0.270 0.000 0.841 108 G HN 0.066 nan 8.290 nan 0.000 0.527 109 I N 0.617 121.357 120.570 0.284 0.000 2.648 109 I HA 0.729 4.899 4.170 -0.000 0.000 0.304 109 I C -0.259 175.937 176.117 0.133 0.000 1.009 109 I CA -1.242 60.178 61.300 0.200 0.000 1.114 109 I CB 2.071 40.225 38.000 0.257 0.000 1.293 109 I HN 0.538 nan 8.210 nan 0.000 0.449 110 A N 8.348 131.220 122.820 0.088 0.000 2.522 110 A HA 0.549 4.869 4.320 -0.000 0.000 0.285 110 A C -0.464 177.135 177.584 0.025 0.000 1.198 110 A CA -0.623 51.445 52.037 0.052 0.000 0.742 110 A CB 0.284 19.317 19.000 0.055 0.000 1.176 110 A HN 0.648 nan 8.150 nan 0.000 0.444 111 I N 1.425 121.995 120.570 -0.001 0.000 3.194 111 I HA 0.527 4.697 4.170 -0.000 0.000 0.283 111 I C -0.081 176.021 176.117 -0.024 0.000 1.199 111 I CA -0.454 60.832 61.300 -0.022 0.000 1.328 111 I CB 0.597 38.562 38.000 -0.058 0.000 1.404 111 I HN 0.716 nan 8.210 nan 0.000 0.618 112 L N 0.102 121.306 121.223 -0.032 0.000 3.546 112 L HA 0.300 4.639 4.340 -0.000 0.000 0.258 112 L C -0.616 176.248 176.870 -0.011 0.000 0.984 112 L CA -0.503 54.323 54.840 -0.023 0.000 1.078 112 L CB 0.949 42.995 42.059 -0.023 0.000 1.801 112 L HN 0.493 nan 8.230 nan 0.000 0.497 113 S N 1.020 116.734 115.700 0.023 0.000 2.584 113 S HA 0.864 5.334 4.470 -0.000 0.000 0.270 113 S C 0.048 174.671 174.600 0.038 0.000 1.346 113 S CA 0.783 59.021 58.200 0.062 0.000 1.018 113 S CB 0.363 63.665 63.200 0.170 0.000 0.899 113 S HN 1.246 nan 8.310 nan 0.000 0.542 114 T N -0.260 114.324 114.554 0.051 0.000 2.885 114 T HA 0.308 4.658 4.350 -0.000 0.000 0.322 114 T C 0.791 175.522 174.700 0.053 0.000 1.387 114 T CA -0.293 61.835 62.100 0.047 0.000 1.041 114 T CB 0.894 69.781 68.868 0.033 0.000 1.287 114 T HN 0.533 nan 8.240 nan 0.000 0.491 115 S N -0.024 115.707 115.700 0.052 0.000 2.465 115 S HA -0.056 4.414 4.470 -0.000 0.000 0.241 115 S C 1.117 175.741 174.600 0.039 0.000 1.000 115 S CA 0.588 58.817 58.200 0.048 0.000 0.964 115 S CB -0.394 62.833 63.200 0.044 0.000 0.763 115 S HN 0.543 nan 8.310 nan 0.000 0.512 116 K N 1.344 121.765 120.400 0.034 0.000 2.618 116 K HA 0.513 4.833 4.320 -0.000 0.000 0.207 116 K C 0.719 177.334 176.600 0.025 0.000 1.058 116 K CA 0.304 56.607 56.287 0.028 0.000 1.086 116 K CB 0.394 32.908 32.500 0.023 0.000 0.827 116 K HN 0.506 nan 8.250 nan 0.000 0.481 117 G N -1.038 107.780 108.800 0.029 0.000 2.302 117 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.264 117 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.264 117 G C -1.331 173.578 174.900 0.014 0.000 1.335 117 G CA -0.534 44.579 45.100 0.021 0.000 0.982 117 G HN -0.174 nan 8.290 nan 0.000 0.473 118 V N 2.258 122.164 119.914 -0.014 0.000 2.727 118 V HA 0.353 4.473 4.120 -0.000 0.000 0.336 118 V C 1.152 177.218 176.094 -0.046 0.000 1.228 118 V CA -0.226 62.043 62.300 -0.053 0.000 1.270 118 V CB -0.466 31.281 31.823 -0.128 0.000 1.486 118 V HN 0.618 nan 8.190 nan 0.000 0.638 119 L N 0.306 121.518 121.223 -0.017 0.000 2.491 119 L HA 0.561 4.901 4.340 -0.000 0.000 0.164 119 L C 0.975 177.843 176.870 -0.004 0.000 0.979 119 L CA 0.319 55.156 54.840 -0.006 0.000 1.124 119 L CB -0.337 41.726 42.059 0.006 0.000 1.685 119 L HN 0.513 nan 8.230 nan 0.000 0.467 120 T N -4.663 109.897 114.554 0.010 0.000 2.787 120 T HA 0.200 4.550 4.350 -0.000 0.000 0.297 120 T C 0.155 174.870 174.700 0.026 0.000 1.221 120 T CA -0.136 61.975 62.100 0.020 0.000 1.006 120 T CB 1.352 70.241 68.868 0.034 0.000 1.328 120 T HN 0.640 nan 8.240 nan 0.000 0.509 121 D N 0.892 121.313 120.400 0.035 0.000 2.157 121 D HA -0.223 4.417 4.640 -0.000 0.000 0.191 121 D C 1.731 178.048 176.300 0.030 0.000 1.004 121 D CA 1.580 55.601 54.000 0.034 0.000 0.854 121 D CB -0.228 40.599 40.800 0.045 0.000 0.936 121 D HN 0.613 nan 8.370 nan 0.000 0.446 122 R N -0.127 120.392 120.500 0.032 0.000 2.128 122 R HA 0.126 4.466 4.340 -0.000 0.000 0.211 122 R C 2.453 178.767 176.300 0.022 0.000 1.067 122 R CA 0.589 56.705 56.100 0.026 0.000 1.010 122 R CB 0.080 30.396 30.300 0.028 0.000 0.922 122 R HN 0.296 nan 8.270 nan 0.000 0.457 123 E N 0.960 121.174 120.200 0.023 0.000 2.031 123 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 123 E C 2.012 178.622 176.600 0.017 0.000 0.994 123 E CA 1.388 57.800 56.400 0.019 0.000 0.800 123 E CB -0.118 29.593 29.700 0.018 0.000 0.752 123 E HN 0.292 nan 8.360 nan 0.000 0.447 124 A N 1.493 124.323 122.820 0.017 0.000 1.930 124 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 124 A C 2.103 179.697 177.584 0.018 0.000 1.175 124 A CA 1.311 53.358 52.037 0.017 0.000 0.627 124 A CB -0.416 18.594 19.000 0.016 0.000 0.815 124 A HN 0.060 nan 8.150 nan 0.000 0.443 125 R N -0.162 120.349 120.500 0.019 0.000 2.096 125 R HA -0.178 4.162 4.340 -0.000 0.000 0.229 125 R C 2.377 178.687 176.300 0.016 0.000 1.134 125 R CA 2.047 58.158 56.100 0.018 0.000 0.917 125 R CB -0.370 29.941 30.300 0.018 0.000 0.832 125 R HN 0.516 nan 8.270 nan 0.000 0.430 126 K N 0.401 120.810 120.400 0.016 0.000 2.074 126 K HA -0.171 4.148 4.320 -0.000 0.000 0.209 126 K C 2.093 178.701 176.600 0.014 0.000 1.048 126 K CA 1.355 57.650 56.287 0.014 0.000 0.926 126 K CB -0.217 32.291 32.500 0.013 0.000 0.713 126 K HN 0.215 nan 8.250 nan 0.000 0.444 127 L N 0.703 121.935 121.223 0.014 0.000 2.187 127 L HA -0.088 4.252 4.340 -0.000 0.000 0.213 127 L C 0.757 177.636 176.870 0.015 0.000 1.100 127 L CA 2.267 57.115 54.840 0.014 0.000 0.765 127 L CB -1.264 40.804 42.059 0.015 0.000 0.904 127 L HN 0.668 nan 8.230 nan 0.000 0.437 128 G N -0.045 108.765 108.800 0.016 0.000 2.414 128 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.256 128 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.256 128 G C -0.128 174.783 174.900 0.019 0.000 1.128 128 G CA 0.390 45.500 45.100 0.017 0.000 0.944 128 G HN 0.743 nan 8.290 nan 0.000 0.500 129 V N -2.776 117.150 119.914 0.021 0.000 3.181 129 V HA 1.092 5.211 4.120 -0.000 0.000 0.307 129 V C 0.467 176.578 176.094 0.028 0.000 1.310 129 V CA -0.190 62.125 62.300 0.025 0.000 1.067 129 V CB 1.717 33.556 31.823 0.026 0.000 1.081 129 V HN 1.751 nan 8.190 nan 0.000 0.453 130 G N -1.913 106.908 108.800 0.036 0.000 2.680 130 G HA2 0.971 4.931 3.960 -0.000 0.000 0.290 130 G HA3 0.971 4.931 3.960 -0.000 0.000 0.290 130 G C -0.391 174.539 174.900 0.050 0.000 1.355 130 G CA -0.319 44.806 45.100 0.041 0.000 0.903 130 G HN 1.953 nan 8.290 nan 0.000 0.474 131 G N -1.207 107.620 108.800 0.045 0.000 2.321 131 G HA2 0.418 4.378 3.960 -0.000 0.000 0.296 131 G HA3 0.418 4.378 3.960 -0.000 0.000 0.296 131 G C -1.287 173.570 174.900 -0.071 0.000 1.287 131 G CA -0.611 44.510 45.100 0.033 0.000 0.846 131 G HN 0.702 nan 8.290 nan 0.000 0.508 132 E N 0.571 120.642 120.200 -0.215 0.000 2.081 132 E HA 0.161 4.510 4.350 -0.000 0.000 0.270 132 E C 0.295 176.759 176.600 -0.227 0.000 1.180 132 E CA -0.473 55.634 56.400 -0.488 0.000 0.926 132 E CB 0.269 29.548 29.700 -0.701 0.000 1.035 132 E HN 0.465 nan 8.360 nan 0.000 0.418 133 L N 7.136 128.257 121.223 -0.170 0.000 2.827 133 L HA -0.122 4.218 4.340 -0.000 0.000 0.280 133 L C 0.971 177.799 176.870 -0.070 0.000 1.122 133 L CA -0.454 54.338 54.840 -0.081 0.000 1.044 133 L CB 0.131 42.162 42.059 -0.047 0.000 1.402 133 L HN 0.785 nan 8.230 nan 0.000 0.467 134 I N 3.978 124.524 120.570 -0.040 0.000 2.142 134 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 134 I C 1.084 177.189 176.117 -0.020 0.000 1.078 134 I CA 1.215 62.511 61.300 -0.008 0.000 1.343 134 I CB -1.233 36.776 38.000 0.016 0.000 1.046 134 I HN 0.864 nan 8.210 nan 0.000 0.405 135 C N -0.156 119.127 119.300 -0.029 0.000 3.034 135 C HA 0.543 5.003 4.460 -0.000 0.000 0.336 135 C C -1.450 173.523 174.990 -0.028 0.000 1.304 135 C CA -1.128 57.868 59.018 -0.035 0.000 1.197 135 C CB 1.042 28.743 27.740 -0.065 0.000 1.373 135 C HN 0.503 nan 8.230 nan 0.000 0.459 136 E N 1.280 121.470 120.200 -0.017 0.000 2.238 136 E HA 0.855 5.205 4.350 -0.000 0.000 0.267 136 E C -0.883 175.676 176.600 -0.068 0.000 0.887 136 E CA -0.747 55.663 56.400 0.018 0.000 0.769 136 E CB 1.882 31.654 29.700 0.120 0.000 1.187 136 E HN 0.972 nan 8.360 nan 0.000 0.416 137 V N 2.077 121.927 119.914 -0.106 0.000 3.040 137 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 137 V C -0.798 175.220 176.094 -0.127 0.000 1.115 137 V CA -0.737 61.346 62.300 -0.362 0.000 0.998 137 V CB 1.346 32.770 31.823 -0.665 0.000 1.042 137 V HN 0.910 nan 8.190 nan 0.000 0.433 138 W N 0.000 121.250 121.300 -0.084 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.466 57.345 0.201 0.000 1.226 138 W CB 0.000 29.559 29.460 0.165 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535