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 1egh_1_F DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE L 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 3.444 123.663 120.200 0.033 0.000 2.299 2 E HA 0.574 4.924 4.350 0.000 0.000 0.272 2 E C -1.603 175.009 176.600 0.020 0.000 1.043 2 E CA -0.076 56.341 56.400 0.028 0.000 0.895 2 E CB 0.480 30.204 29.700 0.040 0.000 1.011 2 E HN 0.561 nan 8.360 nan 0.000 0.432 3 L N 2.112 123.344 121.223 0.014 0.000 2.330 3 L HA 0.825 5.165 4.340 0.000 0.000 0.271 3 L C 0.578 177.467 176.870 0.031 0.000 1.013 3 L CA -0.754 54.094 54.840 0.013 0.000 0.816 3 L CB 2.463 44.522 42.059 0.001 0.000 1.287 3 L HN 0.719 nan 8.230 nan 0.000 0.435 4 T N -0.507 114.074 114.554 0.046 0.000 2.618 4 T HA 0.626 4.976 4.350 0.000 0.000 0.286 4 T C -0.890 173.845 174.700 0.058 0.000 1.027 4 T CA -0.069 62.063 62.100 0.054 0.000 1.063 4 T CB 1.982 70.894 68.868 0.072 0.000 1.440 4 T HN 0.803 nan 8.240 nan 0.000 0.505 5 T N -0.440 114.148 114.554 0.058 0.000 2.901 5 T HA 0.814 5.164 4.350 0.000 0.000 0.293 5 T C -0.809 173.927 174.700 0.059 0.000 1.084 5 T CA -0.890 61.243 62.100 0.055 0.000 1.008 5 T CB 1.919 70.809 68.868 0.037 0.000 1.170 5 T HN 0.904 nan 8.240 nan 0.000 0.509 6 R N 0.024 120.557 120.500 0.056 0.000 2.774 6 R HA 0.659 4.999 4.340 0.000 0.000 0.272 6 R C -1.609 174.710 176.300 0.033 0.000 1.000 6 R CA -0.632 55.495 56.100 0.045 0.000 0.906 6 R CB 1.973 32.307 30.300 0.057 0.000 1.227 6 R HN 0.686 nan 8.270 nan 0.000 0.468 7 T N 3.948 118.515 114.554 0.021 0.000 2.770 7 T HA 0.365 4.715 4.350 0.000 0.000 0.283 7 T C -0.178 174.531 174.700 0.014 0.000 0.988 7 T CA -0.621 61.488 62.100 0.014 0.000 0.957 7 T CB 0.680 69.552 68.868 0.007 0.000 0.930 7 T HN 0.319 nan 8.240 nan 0.000 0.443 8 L N 6.543 127.773 121.223 0.012 0.000 2.360 8 L HA 0.303 4.643 4.340 0.000 0.000 0.276 8 L C -1.701 175.168 176.870 -0.002 0.000 1.121 8 L CA -1.952 52.893 54.840 0.009 0.000 0.845 8 L CB 0.240 42.299 42.059 -0.001 0.000 1.143 8 L HN 0.318 nan 8.230 nan 0.000 0.452 9 P HA 0.016 nan 4.420 nan 0.000 0.272 9 P C 0.225 177.504 177.300 -0.034 0.000 1.230 9 P CA -0.246 62.852 63.100 -0.003 0.000 0.788 9 P CB 1.018 32.731 31.700 0.021 0.000 0.949 10 A N 2.720 125.520 122.820 -0.033 0.000 1.902 10 A HA -0.158 4.162 4.320 0.000 0.000 0.217 10 A C 1.489 179.050 177.584 -0.039 0.000 1.181 10 A CA 1.212 53.228 52.037 -0.035 0.000 0.623 10 A CB -0.684 18.298 19.000 -0.030 0.000 0.818 10 A HN 0.519 nan 8.150 nan 0.000 0.443 11 R N 1.123 121.581 120.500 -0.069 0.000 2.216 11 R HA 0.229 4.570 4.340 0.000 0.000 0.332 11 R C -0.675 175.586 176.300 -0.065 0.000 1.056 11 R CA -0.300 55.745 56.100 -0.091 0.000 0.901 11 R CB 0.508 30.710 30.300 -0.164 0.000 1.039 11 R HN 0.241 nan 8.270 nan 0.000 0.456 12 K N 2.698 123.184 120.400 0.143 0.000 2.098 12 K HA 0.178 4.498 4.320 0.000 0.000 0.261 12 K C -0.595 175.925 176.600 -0.134 0.000 0.987 12 K CA -0.652 55.580 56.287 -0.091 0.000 0.916 12 K CB 1.299 33.635 32.500 -0.273 0.000 1.039 12 K HN 0.586 nan 8.250 nan 0.000 0.455 13 H N 1.205 120.329 119.070 0.090 0.000 2.690 13 H HA 0.327 4.883 4.556 0.000 0.000 0.289 13 H C -0.297 175.106 175.328 0.125 0.000 1.089 13 H CA -0.250 55.905 56.048 0.177 0.000 1.299 13 H CB 0.191 30.002 29.762 0.082 0.000 1.405 13 H HN 0.269 nan 8.280 nan 0.000 0.463 14 I N 2.394 123.136 120.570 0.287 0.000 2.359 14 I HA 0.445 4.615 4.170 0.000 0.000 0.294 14 I C 0.124 176.383 176.117 0.236 0.000 0.987 14 I CA -0.829 60.598 61.300 0.212 0.000 1.225 14 I CB 1.523 39.642 38.000 0.198 0.000 1.366 14 I HN 0.572 nan 8.210 nan 0.000 0.466 15 A N 7.895 130.788 122.820 0.122 0.000 2.276 15 A HA 0.793 5.114 4.320 0.000 0.000 0.316 15 A C -0.665 176.939 177.584 0.034 0.000 1.229 15 A CA -0.443 51.642 52.037 0.080 0.000 0.851 15 A CB 0.444 19.430 19.000 -0.025 0.000 1.165 15 A HN 0.706 nan 8.150 nan 0.000 0.513 16 L N 3.488 124.730 121.223 0.033 0.000 2.319 16 L HA 0.603 4.943 4.340 0.000 0.000 0.281 16 L C -0.945 175.899 176.870 -0.043 0.000 1.005 16 L CA -0.690 54.136 54.840 -0.024 0.000 0.828 16 L CB 1.665 43.735 42.059 0.019 0.000 1.227 16 L HN 0.423 nan 8.230 nan 0.000 0.415 17 V N 2.041 121.912 119.914 -0.071 0.000 2.709 17 V HA 0.897 5.017 4.120 0.000 0.000 0.308 17 V C -0.354 175.830 176.094 0.150 0.000 1.062 17 V CA -0.553 61.730 62.300 -0.028 0.000 0.901 17 V CB 1.867 33.495 31.823 -0.324 0.000 1.003 17 V HN 0.826 nan 8.190 nan 0.000 0.425 18 A N 2.306 125.247 122.820 0.203 0.000 2.488 18 A HA 0.736 5.056 4.320 0.000 0.000 0.298 18 A C -0.929 176.866 177.584 0.352 0.000 1.044 18 A CA -0.589 51.607 52.037 0.265 0.000 0.693 18 A CB 0.967 20.076 19.000 0.181 0.000 1.272 18 A HN 0.963 nan 8.150 nan 0.000 0.402 19 H N 0.819 120.080 119.070 0.320 0.000 2.615 19 H HA 0.077 4.633 4.556 0.000 0.000 0.363 19 H C 0.287 175.716 175.328 0.168 0.000 1.148 19 H CA -0.588 55.616 56.048 0.261 0.000 1.401 19 H CB 1.043 30.958 29.762 0.255 0.000 1.461 19 H HN 0.777 nan 8.280 nan 0.000 0.588 20 D N 1.004 121.535 120.400 0.218 0.000 2.157 20 D HA -0.198 4.442 4.640 0.000 0.000 0.191 20 D C 1.512 177.809 176.300 -0.005 0.000 1.004 20 D CA 1.754 55.778 54.000 0.040 0.000 0.854 20 D CB -0.304 40.434 40.800 -0.102 0.000 0.936 20 D HN 0.636 nan 8.370 nan 0.000 0.446 21 H N -1.680 117.471 119.070 0.135 0.000 2.559 21 H HA 0.115 4.671 4.556 0.000 0.000 0.273 21 H C 1.319 176.701 175.328 0.090 0.000 1.000 21 H CA 0.370 56.473 56.048 0.091 0.000 1.195 21 H CB 0.232 30.032 29.762 0.064 0.000 1.368 21 H HN 0.147 nan 8.280 nan 0.000 0.592 22 C N -0.402 119.032 119.300 0.224 0.000 3.183 22 C HA 0.137 4.597 4.460 0.000 0.000 0.285 22 C C 2.014 177.143 174.990 0.232 0.000 1.313 22 C CA -0.461 58.675 59.018 0.197 0.000 1.711 22 C CB -0.193 27.663 27.740 0.193 0.000 2.135 22 C HN 0.504 nan 8.230 nan 0.000 0.651 23 K N 1.195 121.706 120.400 0.186 0.000 2.057 23 K HA -0.168 4.152 4.320 0.000 0.000 0.207 23 K C 2.608 179.303 176.600 0.158 0.000 1.049 23 K CA 1.952 58.337 56.287 0.162 0.000 0.931 23 K CB -0.143 32.427 32.500 0.117 0.000 0.714 23 K HN 0.584 nan 8.250 nan 0.000 0.440 24 Q N 0.615 120.499 119.800 0.139 0.000 2.124 24 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 24 Q C 1.908 178.008 176.000 0.166 0.000 0.977 24 Q CA 1.834 57.714 55.803 0.129 0.000 0.850 24 Q CB -0.559 28.241 28.738 0.102 0.000 0.901 24 Q HN 0.189 nan 8.270 nan 0.000 0.429 25 M N 0.158 119.873 119.600 0.192 0.000 2.065 25 M HA -0.027 4.453 4.480 0.000 0.000 0.259 25 M C 2.135 178.674 176.300 0.398 0.000 1.069 25 M CA 1.619 57.062 55.300 0.238 0.000 1.110 25 M CB -0.690 32.012 32.600 0.171 0.000 1.328 25 M HN 0.507 nan 8.290 nan 0.000 0.405 26 L N -0.368 121.109 121.223 0.423 0.000 2.093 26 L HA -0.174 4.166 4.340 0.000 0.000 0.208 26 L C 2.114 179.161 176.870 0.296 0.000 1.085 26 L CA 1.608 56.632 54.840 0.306 0.000 0.755 26 L CB -0.542 41.543 42.059 0.042 0.000 0.904 26 L HN 0.263 nan 8.230 nan 0.000 0.435 27 M N -1.041 118.691 119.600 0.219 0.000 2.065 27 M HA -0.202 4.279 4.480 0.000 0.000 0.259 27 M C 2.427 178.838 176.300 0.185 0.000 1.069 27 M CA 1.906 57.308 55.300 0.171 0.000 1.110 27 M CB -1.479 31.197 32.600 0.125 0.000 1.328 27 M HN 0.279 nan 8.290 nan 0.000 0.405 28 S N -0.533 115.289 115.700 0.202 0.000 2.359 28 S HA -0.205 4.265 4.470 0.000 0.000 0.224 28 S C 1.504 176.241 174.600 0.228 0.000 1.035 28 S CA 1.372 59.678 58.200 0.176 0.000 1.018 28 S CB -0.573 62.728 63.200 0.169 0.000 0.876 28 S HN 0.619 nan 8.310 nan 0.000 0.448 29 W N 2.235 123.631 121.300 0.160 0.000 2.335 29 W HA -0.172 4.488 4.660 0.000 0.000 0.311 29 W C 2.050 178.705 176.519 0.227 0.000 1.213 29 W CA 1.163 58.644 57.345 0.226 0.000 1.274 29 W CB -0.626 28.993 29.460 0.265 0.000 1.148 29 W HN 0.004 nan 8.180 nan 0.000 0.498 30 V N 0.739 120.828 119.914 0.292 0.000 2.295 30 V HA -0.314 3.806 4.120 0.000 0.000 0.246 30 V C 2.135 178.211 176.094 -0.030 0.000 1.049 30 V CA 2.450 64.798 62.300 0.081 0.000 1.024 30 V CB -0.892 31.034 31.823 0.171 0.000 0.648 30 V HN 0.191 nan 8.190 nan 0.000 0.447 31 E N -0.423 119.785 120.200 0.013 0.000 2.077 31 E HA -0.235 4.115 4.350 0.000 0.000 0.193 31 E C 2.472 179.014 176.600 -0.096 0.000 0.989 31 E CA 1.071 57.457 56.400 -0.024 0.000 0.800 31 E CB -0.184 29.519 29.700 0.005 0.000 0.746 31 E HN 0.406 nan 8.360 nan 0.000 0.452 32 R N -0.106 120.308 120.500 -0.144 0.000 2.120 32 R HA -0.099 4.241 4.340 0.000 0.000 0.234 32 R C 1.110 177.103 176.300 -0.511 0.000 1.123 32 R CA 1.056 56.971 56.100 -0.308 0.000 0.975 32 R CB 0.081 30.171 30.300 -0.350 0.000 0.866 32 R HN 0.336 nan 8.270 nan 0.000 0.446 33 H N -1.398 117.448 119.070 -0.373 0.000 2.581 33 H HA 0.045 4.601 4.556 0.000 0.000 0.275 33 H C 1.060 176.241 175.328 -0.244 0.000 1.126 33 H CA -0.161 55.660 56.048 -0.378 0.000 1.097 33 H CB 0.805 30.165 29.762 -0.671 0.000 1.626 33 H HN 0.311 nan 8.280 nan 0.000 0.565 34 Q N 1.861 121.609 119.800 -0.088 0.000 2.096 34 Q HA -0.121 4.219 4.340 0.000 0.000 0.208 34 Q C -0.877 175.115 176.000 -0.014 0.000 0.993 34 Q CA 1.844 57.623 55.803 -0.040 0.000 0.862 34 Q CB -0.351 28.366 28.738 -0.035 0.000 0.915 34 Q HN 0.279 nan 8.270 nan 0.000 0.416 35 P HA -0.192 nan 4.420 nan 0.000 0.216 35 P C 1.198 178.513 177.300 0.026 0.000 1.153 35 P CA 1.039 64.134 63.100 -0.008 0.000 0.858 35 P CB -0.113 31.572 31.700 -0.025 0.000 0.789 36 L N -1.258 119.991 121.223 0.044 0.000 2.095 36 L HA -0.009 4.331 4.340 0.000 0.000 0.204 36 L C 2.136 179.138 176.870 0.220 0.000 1.080 36 L CA 1.571 56.484 54.840 0.121 0.000 0.759 36 L CB -1.453 40.669 42.059 0.105 0.000 0.914 36 L HN -0.133 nan 8.230 nan 0.000 0.439 37 L N -0.556 120.751 121.223 0.141 0.000 2.131 37 L HA -0.192 4.148 4.340 0.000 0.000 0.210 37 L C 2.346 179.324 176.870 0.180 0.000 1.092 37 L CA 1.154 56.109 54.840 0.191 0.000 0.759 37 L CB -0.493 41.610 42.059 0.073 0.000 0.903 37 L HN 0.346 nan 8.230 nan 0.000 0.435 38 E N -0.417 119.839 120.200 0.094 0.000 2.333 38 E HA -0.199 4.151 4.350 0.000 0.000 0.198 38 E C 1.898 178.506 176.600 0.015 0.000 1.007 38 E CA 0.500 56.928 56.400 0.046 0.000 0.845 38 E CB 0.194 29.904 29.700 0.016 0.000 0.766 38 E HN 0.403 nan 8.360 nan 0.000 0.507 39 Q N -0.434 119.369 119.800 0.005 0.000 2.451 39 Q HA 0.027 4.368 4.340 0.000 0.000 0.206 39 Q C 0.366 176.141 176.000 -0.375 0.000 0.947 39 Q CA 0.744 56.437 55.803 -0.183 0.000 0.937 39 Q CB 0.272 28.860 28.738 -0.251 0.000 1.025 39 Q HN 0.426 nan 8.270 nan 0.000 0.511 40 H N -1.298 117.779 119.070 0.012 0.000 2.858 40 H HA 0.455 5.011 4.556 0.000 0.000 0.318 40 H C -0.450 174.861 175.328 -0.028 0.000 1.419 40 H CA -1.045 54.990 56.048 -0.022 0.000 1.373 40 H CB 1.470 31.245 29.762 0.021 0.000 1.915 40 H HN -0.260 nan 8.280 nan 0.000 0.704 41 V N 2.828 122.798 119.914 0.093 0.000 2.370 41 V HA 0.212 4.332 4.120 0.000 0.000 0.279 41 V C 0.252 176.422 176.094 0.127 0.000 1.029 41 V CA -0.522 61.810 62.300 0.054 0.000 0.870 41 V CB 0.688 32.563 31.823 0.086 0.000 0.984 41 V HN 0.291 nan 8.190 nan 0.000 0.451 42 L N 5.646 126.869 121.223 -0.001 0.000 2.309 42 L HA 0.629 4.969 4.340 0.000 0.000 0.282 42 L C -0.953 175.828 176.870 -0.148 0.000 1.036 42 L CA -0.530 54.334 54.840 0.040 0.000 0.806 42 L CB 1.099 43.184 42.059 0.043 0.000 1.220 42 L HN 0.508 nan 8.230 nan 0.000 0.429 43 Y N 1.181 121.512 120.300 0.051 0.000 2.536 43 Y HA 0.819 5.369 4.550 0.000 0.000 0.347 43 Y C 0.097 176.002 175.900 0.008 0.000 1.000 43 Y CA -0.729 57.386 58.100 0.026 0.000 1.051 43 Y CB 2.341 40.811 38.460 0.017 0.000 1.259 43 Y HN 0.665 nan 8.280 nan 0.000 0.468 44 A N 0.140 123.047 122.820 0.146 0.000 2.610 44 A HA 0.697 5.017 4.320 0.000 0.000 0.291 44 A C -0.694 176.917 177.584 0.045 0.000 1.086 44 A CA -0.709 51.370 52.037 0.070 0.000 0.677 44 A CB 0.559 19.589 19.000 0.050 0.000 1.278 44 A HN 0.690 nan 8.150 nan 0.000 0.414 45 T N -0.713 113.852 114.554 0.018 0.000 2.828 45 T HA 0.482 4.832 4.350 0.000 0.000 0.290 45 T C 1.607 176.321 174.700 0.024 0.000 1.019 45 T CA 0.201 62.308 62.100 0.013 0.000 1.031 45 T CB 0.824 69.697 68.868 0.008 0.000 1.001 45 T HN 1.808 nan 8.240 nan 0.000 0.531 46 G N 1.348 110.158 108.800 0.018 0.000 2.764 46 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 46 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 46 G C 1.480 176.393 174.900 0.022 0.000 1.259 46 G CA 1.822 46.931 45.100 0.016 0.000 0.793 46 G HN 0.830 nan 8.290 nan 0.000 0.633 47 T N 0.354 114.925 114.554 0.027 0.000 2.708 47 T HA -0.107 4.244 4.350 0.000 0.000 0.266 47 T C 2.525 177.249 174.700 0.041 0.000 1.037 47 T CA 1.935 64.055 62.100 0.032 0.000 1.146 47 T CB -0.861 68.029 68.868 0.037 0.000 0.865 47 T HN 0.321 nan 8.240 nan 0.000 0.435 48 T N 1.533 116.119 114.554 0.053 0.000 2.635 48 T HA -0.109 4.241 4.350 0.000 0.000 0.267 48 T C 2.320 177.047 174.700 0.045 0.000 1.040 48 T CA 1.595 63.730 62.100 0.057 0.000 1.156 48 T CB -1.109 67.796 68.868 0.061 0.000 0.863 48 T HN 0.554 nan 8.240 nan 0.000 0.430 49 G N 1.849 110.671 108.800 0.037 0.000 2.440 49 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 49 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 49 G C 1.630 176.544 174.900 0.023 0.000 1.154 49 G CA 0.764 45.881 45.100 0.029 0.000 0.767 49 G HN 0.452 nan 8.290 nan 0.000 0.552 50 N N 0.236 118.949 118.700 0.022 0.000 2.188 50 N HA -0.008 4.732 4.740 0.000 0.000 0.184 50 N C 2.343 177.867 175.510 0.022 0.000 1.018 50 N CA 0.761 53.822 53.050 0.017 0.000 0.858 50 N CB -0.125 38.371 38.487 0.015 0.000 0.989 50 N HN 0.294 nan 8.380 nan 0.000 0.426 51 L N 0.827 122.068 121.223 0.030 0.000 2.056 51 L HA -0.093 4.247 4.340 0.000 0.000 0.207 51 L C 2.295 179.187 176.870 0.037 0.000 1.078 51 L CA 0.794 55.655 54.840 0.035 0.000 0.749 51 L CB -0.363 41.722 42.059 0.044 0.000 0.901 51 L HN 0.093 nan 8.230 nan 0.000 0.433 52 I N -0.075 120.520 120.570 0.041 0.000 2.113 52 I HA -0.310 3.860 4.170 0.000 0.000 0.238 52 I C 2.857 178.993 176.117 0.031 0.000 1.070 52 I CA 1.788 63.114 61.300 0.044 0.000 1.332 52 I CB -0.312 37.718 38.000 0.051 0.000 1.044 52 I HN 0.346 nan 8.210 nan 0.000 0.402 53 S N 1.157 116.870 115.700 0.022 0.000 2.382 53 S HA -0.218 4.252 4.470 0.000 0.000 0.228 53 S C 2.416 177.023 174.600 0.011 0.000 1.027 53 S CA 1.304 59.511 58.200 0.012 0.000 0.991 53 S CB -0.847 62.355 63.200 0.003 0.000 0.823 53 S HN 0.463 nan 8.310 nan 0.000 0.469 54 R N 1.139 121.647 120.500 0.014 0.000 2.148 54 R HA 0.438 4.778 4.340 0.000 0.000 0.227 54 R C 2.502 178.811 176.300 0.015 0.000 1.103 54 R CA 1.614 57.722 56.100 0.013 0.000 0.983 54 R CB -1.616 28.692 30.300 0.015 0.000 0.874 54 R HN 0.778 nan 8.270 nan 0.000 0.451 55 A N 0.032 122.865 122.820 0.020 0.000 1.997 55 A HA 0.037 4.357 4.320 0.000 0.000 0.212 55 A C 2.357 179.951 177.584 0.017 0.000 1.178 55 A CA 1.781 53.830 52.037 0.021 0.000 0.698 55 A CB -0.006 19.013 19.000 0.030 0.000 0.842 55 A HN 0.622 nan 8.150 nan 0.000 0.458 56 T N -5.629 108.935 114.554 0.017 0.000 3.001 56 T HA 0.408 4.758 4.350 0.000 0.000 0.251 56 T C 1.448 176.152 174.700 0.007 0.000 1.040 56 T CA 1.172 63.280 62.100 0.012 0.000 0.985 56 T CB 0.316 69.194 68.868 0.017 0.000 1.011 56 T HN 1.609 nan 8.240 nan 0.000 0.509 57 G N 1.637 110.440 108.800 0.006 0.000 2.184 57 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 57 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 57 G C 0.073 174.973 174.900 -0.001 0.000 0.975 57 G CA 0.473 45.574 45.100 0.002 0.000 0.642 57 G HN 0.595 nan 8.290 nan 0.000 0.536 58 M N 0.532 120.134 119.600 0.003 0.000 2.226 58 M HA 0.159 4.639 4.480 0.000 0.000 0.324 58 M C 0.842 177.138 176.300 -0.007 0.000 1.112 58 M CA -0.162 55.138 55.300 0.001 0.000 1.176 58 M CB 0.477 33.084 32.600 0.011 0.000 1.430 58 M HN 0.278 nan 8.290 nan 0.000 0.462 59 N N 1.864 120.554 118.700 -0.017 0.000 2.408 59 N HA 0.311 5.051 4.740 0.000 0.000 0.257 59 N C -1.927 173.552 175.510 -0.052 0.000 1.064 59 N CA -0.249 52.780 53.050 -0.034 0.000 0.952 59 N CB 0.752 39.215 38.487 -0.041 0.000 1.093 59 N HN 0.308 nan 8.380 nan 0.000 0.490 60 V N 3.623 123.504 119.914 -0.054 0.000 2.487 60 V HA 0.248 4.368 4.120 0.000 0.000 0.298 60 V C -0.149 175.884 176.094 -0.102 0.000 1.028 60 V CA -1.140 61.116 62.300 -0.074 0.000 0.860 60 V CB 1.598 33.408 31.823 -0.022 0.000 0.991 60 V HN 0.647 nan 8.190 nan 0.000 0.427 61 N N 3.938 122.517 118.700 -0.202 0.000 2.448 61 N HA 0.331 5.071 4.740 0.000 0.000 0.250 61 N C 0.135 175.622 175.510 -0.039 0.000 1.136 61 N CA 0.039 52.983 53.050 -0.176 0.000 0.953 61 N CB 1.577 39.825 38.487 -0.399 0.000 1.251 61 N HN 0.852 nan 8.380 nan 0.000 0.502 62 A N 3.708 126.521 122.820 -0.011 0.000 2.366 62 A HA 0.456 4.776 4.320 0.000 0.000 0.272 62 A C 0.806 178.408 177.584 0.030 0.000 1.135 62 A CA -0.363 51.685 52.037 0.018 0.000 0.804 62 A CB 0.592 19.597 19.000 0.009 0.000 1.064 62 A HN 0.526 nan 8.150 nan 0.000 0.499 63 M N 1.768 121.391 119.600 0.038 0.000 2.544 63 M HA 0.454 4.934 4.480 0.000 0.000 0.239 63 M C 0.082 176.389 176.300 0.011 0.000 1.030 63 M CA -0.505 54.812 55.300 0.028 0.000 1.193 63 M CB -0.240 32.376 32.600 0.027 0.000 1.346 63 M HN 0.492 nan 8.290 nan 0.000 0.651 64 L N 0.513 121.737 121.223 0.002 0.000 2.472 64 L HA 0.132 4.472 4.340 0.000 0.000 0.260 64 L C 0.921 177.787 176.870 -0.007 0.000 1.209 64 L CA -0.142 54.695 54.840 -0.005 0.000 0.817 64 L CB 0.713 42.765 42.059 -0.012 0.000 1.106 64 L HN 0.687 nan 8.230 nan 0.000 0.479 65 S N 0.447 116.139 115.700 -0.014 0.000 2.573 65 S HA 0.083 4.553 4.470 0.000 0.000 0.277 65 S C 1.243 175.823 174.600 -0.034 0.000 1.346 65 S CA 0.080 58.269 58.200 -0.017 0.000 1.034 65 S CB 1.206 64.388 63.200 -0.030 0.000 0.879 65 S HN 0.749 nan 8.310 nan 0.000 0.528 66 G N 4.186 112.974 108.800 -0.020 0.000 2.491 66 G HA2 -0.147 3.814 3.960 0.000 0.000 0.218 66 G HA3 -0.147 3.814 3.960 0.000 0.000 0.218 66 G C -1.097 173.706 174.900 -0.161 0.000 1.180 66 G CA 0.945 46.038 45.100 -0.012 0.000 0.774 66 G HN 0.655 nan 8.290 nan 0.000 0.562 67 P HA -0.032 nan 4.420 nan 0.000 0.219 67 P C 1.778 178.978 177.300 -0.168 0.000 1.146 67 P CA 1.022 63.848 63.100 -0.457 0.000 0.808 67 P CB 0.050 31.486 31.700 -0.440 0.000 0.779 68 M N -2.614 116.920 119.600 -0.110 0.000 2.495 68 M HA 0.333 4.813 4.480 0.000 0.000 0.237 68 M C 1.242 177.521 176.300 -0.034 0.000 1.131 68 M CA 0.761 56.027 55.300 -0.057 0.000 1.032 68 M CB -0.659 31.914 32.600 -0.044 0.000 1.513 68 M HN 0.152 nan 8.290 nan 0.000 0.488 69 G N -0.821 107.961 108.800 -0.030 0.000 2.318 69 G HA2 -0.151 3.809 3.960 0.000 0.000 0.172 69 G HA3 -0.151 3.809 3.960 0.000 0.000 0.172 69 G C 1.009 175.901 174.900 -0.013 0.000 1.002 69 G CA 0.002 45.095 45.100 -0.013 0.000 0.697 69 G HN 0.453 nan 8.290 nan 0.000 0.483 70 G N 0.916 109.706 108.800 -0.017 0.000 2.442 70 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 70 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 70 G C 1.226 176.105 174.900 -0.034 0.000 1.141 70 G CA 1.850 46.938 45.100 -0.020 0.000 0.763 70 G HN 0.429 nan 8.290 nan 0.000 0.554 71 D N 0.306 120.696 120.400 -0.017 0.000 2.144 71 D HA -0.067 4.573 4.640 0.000 0.000 0.199 71 D C 2.658 178.929 176.300 -0.049 0.000 0.984 71 D CA 0.808 54.778 54.000 -0.050 0.000 0.834 71 D CB -0.186 40.633 40.800 0.031 0.000 0.955 71 D HN 0.423 nan 8.370 nan 0.000 0.465 72 Q N 0.066 119.854 119.800 -0.020 0.000 2.245 72 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 72 Q C 2.119 178.093 176.000 -0.043 0.000 0.955 72 Q CA 0.543 56.332 55.803 -0.023 0.000 0.870 72 Q CB 0.046 28.780 28.738 -0.006 0.000 0.945 72 Q HN 0.411 nan 8.270 nan 0.000 0.461 73 Q N -0.032 119.741 119.800 -0.045 0.000 2.079 73 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 73 Q C 2.215 178.164 176.000 -0.084 0.000 0.974 73 Q CA 1.326 57.096 55.803 -0.055 0.000 0.840 73 Q CB 0.099 28.815 28.738 -0.037 0.000 0.898 73 Q HN 0.197 nan 8.270 nan 0.000 0.430 74 V N 0.260 120.118 119.914 -0.093 0.000 2.358 74 V HA -0.189 3.931 4.120 0.000 0.000 0.246 74 V C 2.217 178.233 176.094 -0.131 0.000 1.047 74 V CA 1.937 64.160 62.300 -0.128 0.000 1.035 74 V CB -1.124 30.611 31.823 -0.147 0.000 0.658 74 V HN 0.525 nan 8.190 nan 0.000 0.452 75 G N -0.307 108.433 108.800 -0.100 0.000 2.418 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 75 G C 1.777 176.618 174.900 -0.097 0.000 1.158 75 G CA 1.099 46.155 45.100 -0.074 0.000 0.771 75 G HN 0.603 nan 8.290 nan 0.000 0.545 76 A N 0.651 123.409 122.820 -0.104 0.000 1.877 76 A HA 0.066 4.386 4.320 0.000 0.000 0.216 76 A C 2.446 179.912 177.584 -0.197 0.000 1.186 76 A CA 1.333 53.293 52.037 -0.129 0.000 0.620 76 A CB -0.456 18.482 19.000 -0.102 0.000 0.822 76 A HN 0.353 nan 8.150 nan 0.000 0.443 77 L N -0.673 120.429 121.223 -0.202 0.000 2.083 77 L HA -0.195 4.145 4.340 0.000 0.000 0.209 77 L C 2.503 179.188 176.870 -0.309 0.000 1.083 77 L CA 1.266 55.948 54.840 -0.263 0.000 0.752 77 L CB -0.528 41.353 42.059 -0.297 0.000 0.899 77 L HN 0.395 nan 8.230 nan 0.000 0.433 78 I N -0.280 120.129 120.570 -0.269 0.000 2.226 78 I HA -0.291 3.879 4.170 0.000 0.000 0.245 78 I C 2.753 178.558 176.117 -0.519 0.000 1.100 78 I CA 1.669 62.803 61.300 -0.277 0.000 1.374 78 I CB -0.240 37.681 38.000 -0.132 0.000 1.057 78 I HN 0.351 nan 8.210 nan 0.000 0.413 79 S N -0.066 115.292 115.700 -0.571 0.000 2.447 79 S HA -0.136 4.334 4.470 0.000 0.000 0.233 79 S C 1.578 175.573 174.600 -1.008 0.000 1.006 79 S CA 0.848 58.412 58.200 -1.059 0.000 0.957 79 S CB -0.368 62.596 63.200 -0.393 0.000 0.773 79 S HN 0.493 nan 8.310 nan 0.000 0.507 80 E N 0.698 120.536 120.200 -0.604 0.000 2.489 80 E HA 0.293 4.643 4.350 0.000 0.000 0.193 80 E C 1.114 177.453 176.600 -0.436 0.000 1.057 80 E CA 0.167 56.286 56.400 -0.468 0.000 0.866 80 E CB -0.083 29.429 29.700 -0.314 0.000 0.916 80 E HN 0.701 nan 8.360 nan 0.000 0.500 81 G N 1.961 110.464 108.800 -0.495 0.000 2.143 81 G HA2 -0.342 3.618 3.960 0.000 0.000 0.248 81 G HA3 -0.342 3.618 3.960 0.000 0.000 0.248 81 G C 0.745 175.476 174.900 -0.281 0.000 0.991 81 G CA 0.555 45.445 45.100 -0.351 0.000 0.689 81 G HN 0.263 nan 8.290 nan 0.000 0.522 82 K N -0.710 119.493 120.400 -0.328 0.000 2.374 82 K HA 0.348 4.668 4.320 0.000 0.000 0.196 82 K C 0.559 176.901 176.600 -0.431 0.000 1.023 82 K CA 0.181 56.232 56.287 -0.394 0.000 1.103 82 K CB 0.742 33.010 32.500 -0.388 0.000 0.848 82 K HN 0.349 nan 8.250 nan 0.000 0.528 83 I N 1.321 121.712 120.570 -0.298 0.000 2.498 83 I HA 0.103 4.273 4.170 0.000 0.000 0.290 83 I C -0.013 176.059 176.117 -0.076 0.000 1.032 83 I CA -0.233 60.942 61.300 -0.208 0.000 1.073 83 I CB 1.921 39.779 38.000 -0.237 0.000 1.251 83 I HN -0.010 nan 8.210 nan 0.000 0.426 84 D N 4.053 124.464 120.400 0.019 0.000 2.423 84 D HA 0.151 4.791 4.640 0.000 0.000 0.212 84 D C 0.154 176.479 176.300 0.042 0.000 1.060 84 D CA 0.781 54.801 54.000 0.033 0.000 0.872 84 D CB 1.835 42.664 40.800 0.049 0.000 1.012 84 D HN 0.159 nan 8.370 nan 0.000 0.503 85 V N 1.586 121.533 119.914 0.056 0.000 2.808 85 V HA 0.326 4.446 4.120 0.000 0.000 0.308 85 V C -1.299 174.838 176.094 0.073 0.000 1.099 85 V CA -0.963 61.391 62.300 0.090 0.000 0.920 85 V CB 3.037 34.952 31.823 0.153 0.000 1.014 85 V HN -0.070 nan 8.190 nan 0.000 0.425 86 L N 5.876 127.140 121.223 0.070 0.000 2.349 86 L HA 0.686 5.026 4.340 0.000 0.000 0.278 86 L C -1.039 175.862 176.870 0.050 0.000 0.996 86 L CA -0.091 54.777 54.840 0.047 0.000 0.825 86 L CB 1.435 43.523 42.059 0.049 0.000 1.243 86 L HN 0.479 nan 8.230 nan 0.000 0.412 87 I N 6.485 127.048 120.570 -0.011 0.000 2.371 87 I HA 0.270 4.440 4.170 0.000 0.000 0.282 87 I C -0.811 175.274 176.117 -0.053 0.000 1.031 87 I CA -0.101 61.120 61.300 -0.132 0.000 1.180 87 I CB 0.497 38.271 38.000 -0.377 0.000 1.336 87 I HN 0.608 nan 8.210 nan 0.000 0.467 88 F N 6.577 126.489 119.950 -0.064 0.000 2.434 88 F HA 0.445 4.972 4.527 0.000 0.000 0.367 88 F C -0.541 175.409 175.800 0.250 0.000 1.093 88 F CA -0.727 57.293 58.000 0.034 0.000 1.085 88 F CB 0.785 39.835 39.000 0.082 0.000 1.322 88 F HN 0.253 nan 8.300 nan 0.000 0.452 89 F N 7.072 127.105 119.950 0.137 0.000 2.515 89 F HA 0.091 4.618 4.527 0.000 0.000 0.353 89 F C 0.280 175.937 175.800 -0.238 0.000 1.213 89 F CA -0.868 57.060 58.000 -0.120 0.000 1.194 89 F CB 0.154 39.104 39.000 -0.084 0.000 1.488 89 F HN 0.451 nan 8.300 nan 0.000 0.619 90 W N 2.533 123.511 121.300 -0.535 0.000 2.303 90 W HA 0.285 4.945 4.660 0.000 0.000 0.334 90 W C -0.603 175.790 176.519 -0.211 0.000 1.197 90 W CA -1.050 55.796 57.345 -0.832 0.000 1.262 90 W CB 0.464 29.197 29.460 -1.212 0.000 1.153 90 W HN 0.237 nan 8.180 nan 0.000 0.596 91 D N 4.086 124.694 120.400 0.347 0.000 2.352 91 D HA 0.140 4.780 4.640 0.000 0.000 0.245 91 D C -1.290 175.033 176.300 0.039 0.000 1.224 91 D CA -2.206 51.883 54.000 0.149 0.000 0.879 91 D CB 1.323 42.313 40.800 0.316 0.000 1.057 91 D HN 0.114 nan 8.370 nan 0.000 0.491 92 P HA 0.079 nan 4.420 nan 0.000 0.249 92 P C 0.618 177.865 177.300 -0.087 0.000 1.229 92 P CA 0.229 63.139 63.100 -0.316 0.000 0.788 92 P CB 0.334 31.647 31.700 -0.645 0.000 1.072 93 L N -1.190 119.994 121.223 -0.064 0.000 3.168 93 L HA 0.373 4.713 4.340 0.000 0.000 0.277 93 L C -0.020 176.835 176.870 -0.024 0.000 1.245 93 L CA 0.030 54.838 54.840 -0.053 0.000 1.035 93 L CB 0.037 42.036 42.059 -0.100 0.000 1.399 93 L HN -0.123 nan 8.230 nan 0.000 0.580 94 N N 0.735 119.457 118.700 0.037 0.000 2.371 94 N HA 0.433 5.173 4.740 0.000 0.000 0.280 94 N C -0.947 174.609 175.510 0.077 0.000 1.084 94 N CA -0.267 52.816 53.050 0.055 0.000 0.892 94 N CB 2.685 41.230 38.487 0.098 0.000 1.653 94 N HN -0.037 nan 8.380 nan 0.000 0.480 95 A N 1.365 124.217 122.820 0.053 0.000 2.362 95 A HA 0.523 4.843 4.320 0.000 0.000 0.276 95 A C 0.359 177.955 177.584 0.021 0.000 1.153 95 A CA -0.430 51.631 52.037 0.040 0.000 0.813 95 A CB 0.001 19.019 19.000 0.031 0.000 1.081 95 A HN 0.385 nan 8.150 nan 0.000 0.507 96 V N 1.617 121.519 119.914 -0.021 0.000 2.547 96 V HA 0.528 4.648 4.120 0.000 0.000 0.299 96 V C -1.613 174.484 176.094 0.005 0.000 1.040 96 V CA -1.663 60.606 62.300 -0.052 0.000 0.913 96 V CB 1.275 32.917 31.823 -0.301 0.000 0.992 96 V HN 0.712 nan 8.190 nan 0.000 0.449 97 P HA -0.160 nan 4.420 nan 0.000 0.218 97 P C 0.737 178.130 177.300 0.155 0.000 1.148 97 P CA 1.568 64.739 63.100 0.119 0.000 0.822 97 P CB -0.211 31.559 31.700 0.117 0.000 0.784 98 H N -1.188 117.887 119.070 0.007 0.000 2.640 98 H HA 0.253 4.809 4.556 0.000 0.000 0.312 98 H C 0.732 176.084 175.328 0.040 0.000 1.110 98 H CA -0.396 55.668 56.048 0.026 0.000 1.098 98 H CB -0.911 28.875 29.762 0.040 0.000 1.485 98 H HN 0.045 nan 8.280 nan 0.000 0.526 99 D N 2.225 122.569 120.400 -0.093 0.000 2.123 99 D HA -0.107 4.533 4.640 0.000 0.000 0.196 99 D C -0.476 175.782 176.300 -0.069 0.000 0.992 99 D CA 0.960 54.890 54.000 -0.117 0.000 0.833 99 D CB -0.332 40.423 40.800 -0.075 0.000 0.954 99 D HN 0.314 nan 8.370 nan 0.000 0.455 100 P HA -0.095 nan 4.420 nan 0.000 0.217 100 P C 0.624 177.928 177.300 0.008 0.000 1.150 100 P CA 1.345 64.440 63.100 -0.009 0.000 0.832 100 P CB -0.034 31.673 31.700 0.010 0.000 0.787 101 D N -0.343 120.085 120.400 0.048 0.000 2.144 101 D HA -0.109 4.531 4.640 0.000 0.000 0.199 101 D C 2.073 178.420 176.300 0.079 0.000 0.984 101 D CA 0.798 54.847 54.000 0.081 0.000 0.834 101 D CB -0.940 39.962 40.800 0.170 0.000 0.955 101 D HN -0.028 nan 8.370 nan 0.000 0.465 102 V N 0.467 120.418 119.914 0.062 0.000 2.261 102 V HA -0.244 3.876 4.120 0.000 0.000 0.246 102 V C 2.160 178.245 176.094 -0.016 0.000 1.047 102 V CA 1.591 63.954 62.300 0.105 0.000 1.015 102 V CB -0.324 31.481 31.823 -0.031 0.000 0.642 102 V HN 0.054 nan 8.190 nan 0.000 0.446 103 K N 0.493 120.828 120.400 -0.108 0.000 2.097 103 K HA 0.005 4.325 4.320 0.000 0.000 0.205 103 K C 2.149 178.717 176.600 -0.053 0.000 1.050 103 K CA 1.403 57.612 56.287 -0.130 0.000 0.938 103 K CB -0.850 31.575 32.500 -0.124 0.000 0.718 103 K HN 0.472 nan 8.250 nan 0.000 0.442 104 A N 0.464 123.274 122.820 -0.017 0.000 1.898 104 A HA -0.116 4.204 4.320 0.000 0.000 0.216 104 A C 2.048 179.642 177.584 0.017 0.000 1.181 104 A CA 1.261 53.300 52.037 0.002 0.000 0.620 104 A CB -0.577 18.430 19.000 0.012 0.000 0.819 104 A HN 0.246 nan 8.150 nan 0.000 0.442 105 L N -0.146 121.095 121.223 0.030 0.000 2.017 105 L HA -0.074 4.266 4.340 0.000 0.000 0.208 105 L C 2.222 179.127 176.870 0.059 0.000 1.073 105 L CA 1.716 56.574 54.840 0.030 0.000 0.745 105 L CB -0.613 41.446 42.059 0.001 0.000 0.894 105 L HN 0.386 nan 8.230 nan 0.000 0.432 106 L N -0.775 120.492 121.223 0.073 0.000 2.141 106 L HA -0.169 4.171 4.340 0.000 0.000 0.209 106 L C 2.777 179.662 176.870 0.025 0.000 1.094 106 L CA 1.184 56.058 54.840 0.058 0.000 0.763 106 L CB -0.533 41.510 42.059 -0.026 0.000 0.908 106 L HN 0.321 nan 8.230 nan 0.000 0.437 107 R N 0.441 120.944 120.500 0.005 0.000 2.075 107 R HA -0.129 4.211 4.340 0.000 0.000 0.232 107 R C 2.323 178.629 176.300 0.010 0.000 1.126 107 R CA 1.219 57.315 56.100 -0.006 0.000 0.963 107 R CB -0.100 30.191 30.300 -0.016 0.000 0.858 107 R HN 0.325 nan 8.270 nan 0.000 0.435 108 L N 0.123 121.375 121.223 0.048 0.000 2.093 108 L HA -0.094 4.246 4.340 0.000 0.000 0.208 108 L C 2.566 179.538 176.870 0.170 0.000 1.085 108 L CA 1.202 56.116 54.840 0.122 0.000 0.755 108 L CB -0.467 41.684 42.059 0.153 0.000 0.904 108 L HN 0.323 nan 8.230 nan 0.000 0.435 109 A N -0.755 122.135 122.820 0.117 0.000 1.972 109 A HA -0.176 4.144 4.320 0.000 0.000 0.219 109 A C 2.268 179.908 177.584 0.094 0.000 1.169 109 A CA 2.155 54.264 52.037 0.119 0.000 0.635 109 A CB -0.648 18.409 19.000 0.095 0.000 0.810 109 A HN 0.385 nan 8.150 nan 0.000 0.446 110 T N -0.694 113.889 114.554 0.048 0.000 2.851 110 T HA -0.057 4.293 4.350 0.000 0.000 0.262 110 T C 1.882 176.557 174.700 -0.041 0.000 1.043 110 T CA 1.346 63.452 62.100 0.011 0.000 1.140 110 T CB -0.296 68.568 68.868 -0.006 0.000 0.872 110 T HN 0.143 nan 8.240 nan 0.000 0.446 111 V N -0.120 119.733 119.914 -0.101 0.000 2.343 111 V HA -0.142 3.978 4.120 0.000 0.000 0.247 111 V C 1.730 177.580 176.094 -0.407 0.000 1.051 111 V CA 1.330 63.454 62.300 -0.293 0.000 1.036 111 V CB -0.591 30.980 31.823 -0.421 0.000 0.654 111 V HN 0.634 nan 8.190 nan 0.000 0.451 112 W N -0.464 120.813 121.300 -0.038 0.000 3.345 112 W HA 0.256 4.916 4.660 0.000 0.000 0.282 112 W C 1.163 177.670 176.519 -0.021 0.000 1.302 112 W CA 0.127 57.449 57.345 -0.039 0.000 1.724 112 W CB -0.459 28.969 29.460 -0.053 0.000 1.104 112 W HN 0.339 nan 8.180 nan 0.000 0.694 113 N N 1.601 120.366 118.700 0.109 0.000 2.705 113 N HA -0.226 4.514 4.740 0.000 0.000 0.255 113 N C -0.606 174.969 175.510 0.107 0.000 1.008 113 N CA 1.160 54.261 53.050 0.084 0.000 0.742 113 N CB -1.399 37.122 38.487 0.057 0.000 0.906 113 N HN 0.405 nan 8.380 nan 0.000 0.541 114 I N -2.988 117.650 120.570 0.115 0.000 2.648 114 I HA 0.732 4.902 4.170 0.000 0.000 0.304 114 I C -2.073 174.100 176.117 0.093 0.000 1.009 114 I CA -2.536 58.823 61.300 0.098 0.000 1.114 114 I CB 1.591 39.645 38.000 0.089 0.000 1.293 114 I HN -0.156 nan 8.210 nan 0.000 0.449 115 P HA 0.160 nan 4.420 nan 0.000 0.263 115 P C -0.970 176.395 177.300 0.107 0.000 1.195 115 P CA 0.030 63.197 63.100 0.111 0.000 0.762 115 P CB 0.675 32.463 31.700 0.146 0.000 0.799 116 V N 2.644 122.617 119.914 0.099 0.000 2.588 116 V HA 0.753 4.873 4.120 0.000 0.000 0.304 116 V C -0.118 176.034 176.094 0.097 0.000 1.042 116 V CA -0.907 61.455 62.300 0.103 0.000 0.877 116 V CB 1.950 33.840 31.823 0.111 0.000 0.996 116 V HN 0.598 nan 8.190 nan 0.000 0.425 117 A N 2.170 125.049 122.820 0.099 0.000 2.330 117 A HA 0.725 5.045 4.320 0.000 0.000 0.313 117 A C 0.473 178.157 177.584 0.167 0.000 1.124 117 A CA 0.102 52.192 52.037 0.089 0.000 0.774 117 A CB 1.564 20.582 19.000 0.030 0.000 1.198 117 A HN 1.042 nan 8.150 nan 0.000 0.465 118 T N -1.380 113.249 114.554 0.126 0.000 3.044 118 T HA 0.271 4.621 4.350 0.000 0.000 0.260 118 T C 0.171 174.792 174.700 -0.132 0.000 1.019 118 T CA 0.240 62.415 62.100 0.124 0.000 0.921 118 T CB -0.642 68.329 68.868 0.172 0.000 1.053 118 T HN 0.845 nan 8.240 nan 0.000 0.533 119 N N -0.892 117.679 118.700 -0.215 0.000 2.708 119 N HA 0.367 5.107 4.740 0.000 0.000 0.257 119 N C 0.473 175.671 175.510 -0.519 0.000 1.373 119 N CA -0.911 51.788 53.050 -0.586 0.000 0.843 119 N CB 1.155 39.397 38.487 -0.408 0.000 1.503 119 N HN -0.185 nan 8.380 nan 0.000 0.504 120 V N 0.190 119.714 119.914 -0.649 0.000 2.332 120 V HA -0.211 3.909 4.120 0.000 0.000 0.248 120 V C 2.463 178.530 176.094 -0.045 0.000 1.055 120 V CA 2.709 64.837 62.300 -0.286 0.000 1.038 120 V CB -1.394 30.337 31.823 -0.153 0.000 0.651 120 V HN 0.872 nan 8.190 nan 0.000 0.450 121 A N -0.121 122.668 122.820 -0.052 0.000 1.883 121 A HA -0.262 4.058 4.320 0.000 0.000 0.217 121 A C 2.399 180.045 177.584 0.103 0.000 1.186 121 A CA 2.713 54.786 52.037 0.060 0.000 0.624 121 A CB -1.048 17.933 19.000 -0.033 0.000 0.822 121 A HN 0.518 nan 8.150 nan 0.000 0.444 122 T N 0.081 114.624 114.554 -0.018 0.000 2.821 122 T HA 0.084 4.434 4.350 0.000 0.000 0.267 122 T C 2.182 176.935 174.700 0.088 0.000 1.046 122 T CA 1.309 63.413 62.100 0.008 0.000 1.139 122 T CB -0.373 68.475 68.868 -0.033 0.000 0.871 122 T HN 0.597 nan 8.240 nan 0.000 0.454 123 A N 1.983 124.819 122.820 0.026 0.000 1.902 123 A HA -0.139 4.181 4.320 0.000 0.000 0.217 123 A C 2.134 179.841 177.584 0.206 0.000 1.181 123 A CA 1.616 53.627 52.037 -0.045 0.000 0.623 123 A CB -0.608 18.064 19.000 -0.546 0.000 0.818 123 A HN 0.301 nan 8.150 nan 0.000 0.443 124 D N -0.974 119.619 120.400 0.322 0.000 2.117 124 D HA -0.100 4.540 4.640 0.000 0.000 0.197 124 D C 1.574 177.992 176.300 0.197 0.000 0.987 124 D CA 1.024 55.224 54.000 0.333 0.000 0.829 124 D CB -0.404 40.609 40.800 0.355 0.000 0.961 124 D HN 0.417 nan 8.370 nan 0.000 0.460 125 F N 0.728 120.714 119.950 0.060 0.000 2.171 125 F HA -0.062 4.465 4.527 0.000 0.000 0.300 125 F C 2.373 178.186 175.800 0.022 0.000 1.090 125 F CA 0.631 58.653 58.000 0.036 0.000 1.293 125 F CB -0.283 38.735 39.000 0.031 0.000 1.013 125 F HN -0.046 nan 8.300 nan 0.000 0.486 126 I N -0.623 120.066 120.570 0.199 0.000 2.233 126 I HA -0.282 3.888 4.170 0.000 0.000 0.243 126 I C 2.440 178.523 176.117 -0.057 0.000 1.093 126 I CA 1.223 62.596 61.300 0.121 0.000 1.380 126 I CB -0.316 37.760 38.000 0.127 0.000 1.067 126 I HN 0.038 nan 8.210 nan 0.000 0.413 127 I N 0.251 120.663 120.570 -0.263 0.000 2.756 127 I HA -0.267 3.903 4.170 0.000 0.000 0.262 127 I C 1.897 177.779 176.117 -0.392 0.000 1.225 127 I CA 1.310 62.161 61.300 -0.748 0.000 1.472 127 I CB 0.017 37.620 38.000 -0.661 0.000 1.094 127 I HN 0.353 nan 8.210 nan 0.000 0.454 128 Q N -0.524 119.181 119.800 -0.158 0.000 2.319 128 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 128 Q C 0.768 176.741 176.000 -0.045 0.000 0.896 128 Q CA -0.195 55.555 55.803 -0.088 0.000 0.942 128 Q CB 0.553 29.226 28.738 -0.109 0.000 1.083 128 Q HN 0.227 nan 8.270 nan 0.000 0.510 129 S N 1.783 117.487 115.700 0.006 0.000 2.549 129 S HA 0.024 4.494 4.470 0.000 0.000 0.286 129 S C -1.372 173.252 174.600 0.039 0.000 1.314 129 S CA -1.237 56.987 58.200 0.040 0.000 1.062 129 S CB 0.697 63.971 63.200 0.123 0.000 0.865 129 S HN 0.159 nan 8.310 nan 0.000 0.498 130 P HA -0.149 nan 4.420 nan 0.000 0.216 130 P C 0.408 177.660 177.300 -0.080 0.000 1.150 130 P CA 1.421 64.433 63.100 -0.146 0.000 0.843 130 P CB -0.115 31.389 31.700 -0.327 0.000 0.787 131 H N -2.309 116.834 119.070 0.122 0.000 2.555 131 H HA 0.139 4.696 4.556 0.000 0.000 0.283 131 H C 1.390 176.798 175.328 0.132 0.000 1.037 131 H CA -0.478 55.635 56.048 0.107 0.000 1.169 131 H CB -0.966 28.842 29.762 0.077 0.000 1.375 131 H HN 0.129 nan 8.280 nan 0.000 0.582 132 F N 2.055 122.080 119.950 0.126 0.000 2.216 132 F HA -0.116 4.411 4.527 0.000 0.000 0.300 132 F C 1.265 177.148 175.800 0.138 0.000 1.085 132 F CA 1.087 59.145 58.000 0.098 0.000 1.326 132 F CB 0.249 39.281 39.000 0.055 0.000 1.027 132 F HN 0.082 nan 8.300 nan 0.000 0.497 133 N N 0.131 118.925 118.700 0.156 0.000 2.235 133 N HA 0.042 4.782 4.740 0.000 0.000 0.209 133 N C -0.649 174.900 175.510 0.066 0.000 1.122 133 N CA 0.118 53.238 53.050 0.117 0.000 0.845 133 N CB 0.204 38.801 38.487 0.184 0.000 1.004 133 N HN 0.248 nan 8.380 nan 0.000 0.499 134 D N 0.640 121.086 120.400 0.076 0.000 2.384 134 D HA 0.437 5.077 4.640 0.000 0.000 0.250 134 D C -0.135 176.165 176.300 -0.001 0.000 1.029 134 D CA -0.520 53.512 54.000 0.053 0.000 0.990 134 D CB 1.505 42.365 40.800 0.100 0.000 1.175 134 D HN 0.006 nan 8.370 nan 0.000 0.532 135 A N 0.265 123.071 122.820 -0.023 0.000 2.331 135 A HA 0.525 4.845 4.320 0.000 0.000 0.283 135 A C -0.325 177.230 177.584 -0.048 0.000 1.142 135 A CA -0.451 51.568 52.037 -0.030 0.000 0.812 135 A CB 0.638 19.623 19.000 -0.024 0.000 1.074 135 A HN 0.318 nan 8.150 nan 0.000 0.497 136 V N 2.297 122.193 119.914 -0.031 0.000 2.709 136 V HA 0.500 4.620 4.120 0.000 0.000 0.308 136 V C -1.404 174.685 176.094 -0.008 0.000 1.062 136 V CA -0.941 61.339 62.300 -0.033 0.000 0.901 136 V CB 2.072 33.892 31.823 -0.005 0.000 1.003 136 V HN 0.836 nan 8.190 nan 0.000 0.425 137 D N 6.276 126.671 120.400 -0.009 0.000 2.295 137 D HA 0.452 5.092 4.640 0.000 0.000 0.248 137 D C 0.071 176.385 176.300 0.023 0.000 1.154 137 D CA 0.437 54.442 54.000 0.008 0.000 0.857 137 D CB 1.548 42.351 40.800 0.004 0.000 1.117 137 D HN 0.821 nan 8.370 nan 0.000 0.468 138 I N -1.356 119.236 120.570 0.036 0.000 2.693 138 I HA 0.473 4.644 4.170 0.000 0.000 0.303 138 I C -0.732 175.416 176.117 0.052 0.000 1.025 138 I CA -1.127 60.201 61.300 0.047 0.000 1.086 138 I CB 1.707 39.743 38.000 0.061 0.000 1.268 138 I HN 0.017 nan 8.210 nan 0.000 0.440 139 L N 5.516 126.767 121.223 0.046 0.000 2.326 139 L HA 0.568 4.908 4.340 0.000 0.000 0.278 139 L C -0.231 176.671 176.870 0.053 0.000 1.092 139 L CA -0.514 54.351 54.840 0.041 0.000 0.810 139 L CB 1.292 43.364 42.059 0.023 0.000 1.153 139 L HN 0.643 nan 8.230 nan 0.000 0.439 140 I N 1.223 121.833 120.570 0.066 0.000 2.969 140 I HA 0.614 4.784 4.170 0.000 0.000 0.307 140 I C -2.688 173.439 176.117 0.017 0.000 1.149 140 I CA -2.646 58.705 61.300 0.085 0.000 1.008 140 I CB 2.259 40.420 38.000 0.268 0.000 1.232 140 I HN 0.263 nan 8.210 nan 0.000 0.435 141 P HA 0.013 nan 4.420 nan 0.000 0.268 141 P C -0.979 176.337 177.300 0.026 0.000 1.205 141 P CA 0.212 63.223 63.100 -0.149 0.000 0.771 141 P CB 0.563 32.018 31.700 -0.408 0.000 0.858 142 D N 2.110 122.546 120.400 0.059 0.000 2.435 142 D HA -0.016 4.624 4.640 0.000 0.000 0.230 142 D C 0.859 177.264 176.300 0.176 0.000 1.215 142 D CA -0.370 53.705 54.000 0.125 0.000 0.947 142 D CB -0.393 40.457 40.800 0.083 0.000 1.048 142 D HN 0.268 nan 8.370 nan 0.000 0.512 143 Y N 3.665 124.049 120.300 0.139 0.000 2.145 143 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 143 Y C 2.440 178.469 175.900 0.214 0.000 1.145 143 Y CA 2.960 61.171 58.100 0.185 0.000 1.148 143 Y CB -0.484 38.119 38.460 0.238 0.000 0.981 143 Y HN 0.488 nan 8.280 nan 0.000 0.507 144 Q N 0.318 120.188 119.800 0.117 0.000 2.077 144 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 144 Q C 2.387 178.358 176.000 -0.049 0.000 0.989 144 Q CA 3.218 59.027 55.803 0.009 0.000 0.853 144 Q CB -1.587 27.197 28.738 0.076 0.000 0.907 144 Q HN 0.652 nan 8.270 nan 0.000 0.418 145 R N -0.566 119.939 120.500 0.007 0.000 2.092 145 R HA -0.075 4.265 4.340 0.000 0.000 0.231 145 R C 2.161 178.444 176.300 -0.027 0.000 1.119 145 R CA 1.862 57.959 56.100 -0.005 0.000 0.970 145 R CB -1.570 28.745 30.300 0.024 0.000 0.864 145 R HN 0.928 nan 8.270 nan 0.000 0.440 146 Y N 0.477 120.686 120.300 -0.152 0.000 2.145 146 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 146 Y C 2.131 177.890 175.900 -0.234 0.000 1.145 146 Y CA 1.906 59.904 58.100 -0.171 0.000 1.148 146 Y CB -0.336 38.032 38.460 -0.152 0.000 0.981 146 Y HN 0.194 nan 8.280 nan 0.000 0.507 147 L N 1.034 122.035 121.223 -0.369 0.000 2.056 147 L HA -0.028 4.312 4.340 0.000 0.000 0.207 147 L C 2.518 179.218 176.870 -0.283 0.000 1.078 147 L CA 2.077 56.661 54.840 -0.428 0.000 0.749 147 L CB -1.383 40.401 42.059 -0.459 0.000 0.901 147 L HN 0.313 nan 8.230 nan 0.000 0.433 148 A N -0.970 121.732 122.820 -0.197 0.000 1.986 148 A HA -0.259 4.061 4.320 0.000 0.000 0.220 148 A C 1.963 179.463 177.584 -0.139 0.000 1.171 148 A CA 2.074 54.033 52.037 -0.128 0.000 0.640 148 A CB -0.811 18.139 19.000 -0.083 0.000 0.811 148 A HN 0.535 nan 8.150 nan 0.000 0.451 149 D N -0.922 119.367 120.400 -0.185 0.000 2.194 149 D HA -0.036 4.604 4.640 0.000 0.000 0.204 149 D C 2.180 178.361 176.300 -0.199 0.000 0.964 149 D CA 0.643 54.538 54.000 -0.174 0.000 0.846 149 D CB -0.136 40.556 40.800 -0.180 0.000 0.962 149 D HN 0.353 nan 8.370 nan 0.000 0.490 150 R N -0.235 120.095 120.500 -0.283 0.000 2.189 150 R HA 0.098 4.438 4.340 0.000 0.000 0.218 150 R C 0.790 177.003 176.300 -0.146 0.000 1.074 150 R CA 0.335 56.289 56.100 -0.243 0.000 0.991 150 R CB 0.165 30.269 30.300 -0.327 0.000 0.883 150 R HN 0.239 nan 8.270 nan 0.000 0.457 151 L N 0.000 121.146 121.223 -0.128 0.000 2.949 151 L HA 0.000 4.340 4.340 0.000 0.000 0.249 151 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 151 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502