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 150l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEILRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 176.166 176.300 -0.224 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.171 0.000 0.988 1 M CB 0.000 32.480 32.600 -0.200 0.000 1.302 2 N N -1.148 117.323 118.700 -0.381 0.000 4.016 2 N HA 0.220 4.960 4.740 0.000 0.000 0.227 2 N C -0.374 174.897 175.510 -0.399 0.000 1.337 2 N CA -0.361 52.512 53.050 -0.295 0.000 0.817 2 N CB 0.264 38.659 38.487 -0.152 0.000 1.469 2 N HN 0.347 nan 8.380 nan 0.000 0.448 3 I N 0.841 121.284 120.570 -0.212 0.000 2.113 3 I HA 0.052 4.222 4.170 0.000 0.000 0.238 3 I C 1.717 177.702 176.117 -0.220 0.000 1.070 3 I CA 1.412 62.621 61.300 -0.152 0.000 1.332 3 I CB -0.896 37.178 38.000 0.123 0.000 1.044 3 I HN 0.691 nan 8.210 nan 0.000 0.402 4 F N 1.527 121.224 119.950 -0.421 0.000 2.269 4 F HA -0.165 4.362 4.527 0.000 0.000 0.301 4 F C 2.274 177.692 175.800 -0.636 0.000 1.082 4 F CA 1.467 58.936 58.000 -0.884 0.000 1.360 4 F CB -0.225 38.394 39.000 -0.635 0.000 1.041 4 F HN 0.143 nan 8.300 nan 0.000 0.512 5 E N 0.663 120.586 120.200 -0.462 0.000 2.046 5 E HA -0.149 4.201 4.350 0.000 0.000 0.190 5 E C 2.492 178.784 176.600 -0.514 0.000 0.982 5 E CA 1.465 57.601 56.400 -0.440 0.000 0.800 5 E CB -0.691 28.847 29.700 -0.270 0.000 0.756 5 E HN 0.484 nan 8.360 nan 0.000 0.449 6 I N 0.709 120.894 120.570 -0.642 0.000 2.286 6 I HA -0.259 3.911 4.170 0.000 0.000 0.248 6 I C 2.267 177.997 176.117 -0.645 0.000 1.115 6 I CA 0.799 61.580 61.300 -0.865 0.000 1.392 6 I CB -0.050 37.137 38.000 -1.355 0.000 1.065 6 I HN 0.009 nan 8.210 nan 0.000 0.418 7 L N 0.027 120.905 121.223 -0.576 0.000 2.209 7 L HA -0.066 4.274 4.340 0.000 0.000 0.207 7 L C 2.603 179.202 176.870 -0.453 0.000 1.094 7 L CA 0.943 55.509 54.840 -0.457 0.000 0.790 7 L CB -0.512 41.297 42.059 -0.417 0.000 0.932 7 L HN 0.137 nan 8.230 nan 0.000 0.447 8 R N 0.601 120.700 120.500 -0.670 0.000 2.091 8 R HA -0.205 4.135 4.340 0.000 0.000 0.238 8 R C 2.125 178.236 176.300 -0.315 0.000 1.136 8 R CA 1.788 57.534 56.100 -0.591 0.000 0.959 8 R CB -0.489 29.364 30.300 -0.744 0.000 0.856 8 R HN 0.273 nan 8.270 nan 0.000 0.437 9 I N 1.455 121.871 120.570 -0.257 0.000 2.054 9 I HA -0.300 3.870 4.170 0.000 0.000 0.231 9 I C 2.023 178.113 176.117 -0.045 0.000 1.052 9 I CA 1.767 63.004 61.300 -0.106 0.000 1.320 9 I CB -0.484 37.521 38.000 0.008 0.000 1.063 9 I HN 0.189 nan 8.210 nan 0.000 0.393 10 D N 0.493 120.898 120.400 0.008 0.000 2.160 10 D HA -0.220 4.420 4.640 0.000 0.000 0.189 10 D C 2.171 178.493 176.300 0.036 0.000 1.003 10 D CA 1.477 55.515 54.000 0.064 0.000 0.846 10 D CB -0.260 40.606 40.800 0.111 0.000 0.949 10 D HN 0.288 nan 8.370 nan 0.000 0.446 11 E N -0.219 119.981 120.200 -0.001 0.000 2.021 11 E HA 0.172 4.522 4.350 0.000 0.000 0.189 11 E C 1.102 177.708 176.600 0.010 0.000 0.980 11 E CA 1.110 57.538 56.400 0.045 0.000 0.803 11 E CB -0.048 29.688 29.700 0.060 0.000 0.766 11 E HN 0.312 nan 8.360 nan 0.000 0.449 12 G N 0.558 109.317 108.800 -0.069 0.000 2.576 12 G HA2 -0.062 3.898 3.960 0.000 0.000 0.686 12 G HA3 -0.062 3.898 3.960 0.000 0.000 0.686 12 G C -1.518 173.322 174.900 -0.101 0.000 1.242 12 G CA -0.290 44.753 45.100 -0.096 0.000 0.819 12 G HN 0.135 nan 8.290 nan 0.000 0.655 13 L N 1.094 122.248 121.223 -0.116 0.000 2.313 13 L HA 0.876 5.216 4.340 0.000 0.000 0.283 13 L C 0.327 177.177 176.870 -0.034 0.000 1.013 13 L CA -0.782 54.019 54.840 -0.064 0.000 0.816 13 L CB 1.217 43.224 42.059 -0.086 0.000 1.236 13 L HN 0.626 nan 8.230 nan 0.000 0.419 14 R N 5.748 126.269 120.500 0.036 0.000 2.388 14 R HA 0.386 4.727 4.340 0.000 0.000 0.314 14 R C 0.326 176.707 176.300 0.136 0.000 0.959 14 R CA -0.530 55.584 56.100 0.024 0.000 0.851 14 R CB 1.395 31.580 30.300 -0.192 0.000 1.168 14 R HN 0.767 nan 8.270 nan 0.000 0.472 15 L N 2.285 123.563 121.223 0.091 0.000 2.492 15 L HA 0.026 4.366 4.340 0.000 0.000 0.223 15 L C 0.489 177.422 176.870 0.105 0.000 1.132 15 L CA 0.932 55.828 54.840 0.094 0.000 0.850 15 L CB -0.177 41.918 42.059 0.061 0.000 0.966 15 L HN 0.396 nan 8.230 nan 0.000 0.454 16 K N 0.093 120.572 120.400 0.132 0.000 2.378 16 K HA 0.395 4.715 4.320 0.000 0.000 0.252 16 K C -0.237 176.510 176.600 0.244 0.000 0.931 16 K CA -0.753 55.620 56.287 0.144 0.000 0.794 16 K CB 1.812 34.372 32.500 0.099 0.000 1.181 16 K HN -0.141 nan 8.250 nan 0.000 0.425 17 I N 4.596 125.287 120.570 0.203 0.000 3.148 17 I HA -0.184 3.986 4.170 0.000 0.000 0.317 17 I C -0.392 175.938 176.117 0.356 0.000 1.237 17 I CA 0.680 62.115 61.300 0.225 0.000 1.423 17 I CB -0.984 37.079 38.000 0.105 0.000 1.352 17 I HN 0.695 nan 8.210 nan 0.000 0.526 18 Y N 4.887 125.319 120.300 0.220 0.000 2.605 18 Y HA 0.653 5.203 4.550 0.000 0.000 0.343 18 Y C -0.549 175.443 175.900 0.154 0.000 1.036 18 Y CA -1.774 56.436 58.100 0.183 0.000 1.065 18 Y CB 0.884 39.410 38.460 0.110 0.000 1.288 18 Y HN 0.290 nan 8.280 nan 0.000 0.481 19 K N 1.836 122.306 120.400 0.117 0.000 2.205 19 K HA 0.159 4.479 4.320 0.000 0.000 0.279 19 K C -0.774 175.795 176.600 -0.052 0.000 1.027 19 K CA -0.533 55.646 56.287 -0.180 0.000 0.932 19 K CB 0.604 32.941 32.500 -0.272 0.000 1.032 19 K HN 0.786 nan 8.250 nan 0.000 0.466 20 D N 0.884 121.195 120.400 -0.148 0.000 2.361 20 D HA -0.045 4.595 4.640 0.000 0.000 0.239 20 D C 1.047 177.331 176.300 -0.027 0.000 1.200 20 D CA 0.429 54.412 54.000 -0.028 0.000 0.915 20 D CB 1.345 42.144 40.800 -0.002 0.000 1.170 20 D HN 0.502 nan 8.370 nan 0.000 0.444 21 T N 0.326 114.903 114.554 0.039 0.000 2.833 21 T HA -0.125 4.225 4.350 0.000 0.000 0.269 21 T C 1.290 175.946 174.700 -0.074 0.000 1.054 21 T CA 1.293 63.402 62.100 0.014 0.000 1.135 21 T CB -0.036 68.872 68.868 0.066 0.000 0.869 21 T HN 0.360 nan 8.240 nan 0.000 0.466 22 E N -0.280 119.842 120.200 -0.129 0.000 2.285 22 E HA 0.116 4.466 4.350 0.000 0.000 0.194 22 E C 1.458 177.719 176.600 -0.565 0.000 0.997 22 E CA 0.601 56.807 56.400 -0.323 0.000 0.845 22 E CB 0.053 29.510 29.700 -0.404 0.000 0.782 22 E HN 0.609 nan 8.360 nan 0.000 0.491 23 G N 0.730 109.243 108.800 -0.480 0.000 2.143 23 G HA2 -0.196 3.765 3.960 0.000 0.000 0.175 23 G HA3 -0.196 3.765 3.960 0.000 0.000 0.175 23 G C -0.457 174.150 174.900 -0.489 0.000 1.004 23 G CA -0.378 44.456 45.100 -0.443 0.000 0.671 23 G HN 0.114 nan 8.290 nan 0.000 0.512 24 Y N -0.243 119.937 120.300 -0.199 0.000 2.361 24 Y HA 0.659 5.209 4.550 0.000 0.000 0.332 24 Y C 0.559 176.299 175.900 -0.267 0.000 1.101 24 Y CA -1.577 56.401 58.100 -0.203 0.000 1.137 24 Y CB 0.708 39.101 38.460 -0.112 0.000 1.207 24 Y HN 0.162 nan 8.280 nan 0.000 0.463 25 Y N 1.349 121.676 120.300 0.045 0.000 2.480 25 Y HA 0.344 4.894 4.550 0.000 0.000 0.341 25 Y C 0.464 176.288 175.900 -0.126 0.000 1.031 25 Y CA 0.011 58.070 58.100 -0.067 0.000 1.295 25 Y CB 0.407 38.851 38.460 -0.026 0.000 1.162 25 Y HN 0.527 nan 8.280 nan 0.000 0.523 26 T N 5.019 119.470 114.554 -0.172 0.000 2.907 26 T HA 0.690 5.040 4.350 0.000 0.000 0.292 26 T C -0.962 173.561 174.700 -0.296 0.000 1.043 26 T CA -0.684 61.234 62.100 -0.303 0.000 1.003 26 T CB 1.821 70.284 68.868 -0.675 0.000 1.084 26 T HN 0.549 nan 8.240 nan 0.000 0.483 27 I N -0.225 120.394 120.570 0.081 0.000 3.279 27 I HA 0.589 4.759 4.170 0.000 0.000 0.315 27 I C 0.853 177.196 176.117 0.378 0.000 1.187 27 I CA -0.058 61.416 61.300 0.290 0.000 0.953 27 I CB 1.676 39.800 38.000 0.207 0.000 1.279 27 I HN 0.849 nan 8.210 nan 0.000 0.465 28 G N 3.588 112.588 108.800 0.332 0.000 2.614 28 G HA2 -0.302 3.658 3.960 0.000 0.000 0.303 28 G HA3 -0.302 3.658 3.960 0.000 0.000 0.303 28 G C -0.037 175.062 174.900 0.331 0.000 1.270 28 G CA 0.400 45.672 45.100 0.288 0.000 0.988 28 G HN 0.674 nan 8.290 nan 0.000 0.551 29 I N 2.609 123.390 120.570 0.353 0.000 2.256 29 I HA 0.417 4.588 4.170 0.000 0.000 0.294 29 I C 1.580 177.999 176.117 0.504 0.000 1.127 29 I CA 0.888 62.407 61.300 0.364 0.000 1.247 29 I CB 0.096 38.273 38.000 0.295 0.000 1.460 29 I HN 1.554 nan 8.210 nan 0.000 0.511 30 G N 3.999 113.059 108.800 0.433 0.000 2.186 30 G HA2 -0.369 3.591 3.960 0.000 0.000 0.266 30 G HA3 -0.369 3.591 3.960 0.000 0.000 0.266 30 G C 0.421 175.431 174.900 0.182 0.000 0.982 30 G CA 0.308 45.606 45.100 0.330 0.000 0.670 30 G HN 0.793 nan 8.290 nan 0.000 0.533 31 H N -0.165 119.001 119.070 0.160 0.000 3.253 31 H HA 0.401 4.957 4.556 0.000 0.000 0.250 31 H C 0.881 176.210 175.328 0.001 0.000 1.051 31 H CA -0.235 55.855 56.048 0.070 0.000 1.458 31 H CB 0.035 29.869 29.762 0.120 0.000 1.549 31 H HN 0.407 nan 8.280 nan 0.000 0.506 32 L N 6.174 127.132 121.223 -0.443 0.000 2.477 32 L HA 0.032 4.372 4.340 0.000 0.000 0.272 32 L C 0.151 176.846 176.870 -0.292 0.000 1.157 32 L CA 0.094 54.741 54.840 -0.321 0.000 0.889 32 L CB 0.276 42.142 42.059 -0.322 0.000 1.158 32 L HN 0.799 nan 8.230 nan 0.000 0.473 33 L N 3.178 124.358 121.223 -0.071 0.000 2.121 33 L HA 0.198 4.539 4.340 0.000 0.000 0.200 33 L C 0.835 177.703 176.870 -0.003 0.000 1.077 33 L CA 0.717 55.569 54.840 0.021 0.000 0.766 33 L CB -0.084 42.027 42.059 0.088 0.000 0.931 33 L HN 0.704 nan 8.230 nan 0.000 0.452 34 T N -1.175 113.400 114.554 0.035 0.000 2.982 34 T HA 0.231 4.581 4.350 0.000 0.000 0.321 34 T C -0.158 174.592 174.700 0.083 0.000 1.229 34 T CA -0.719 61.404 62.100 0.039 0.000 1.044 34 T CB 1.540 70.452 68.868 0.073 0.000 1.184 34 T HN 0.154 nan 8.240 nan 0.000 0.477 35 K N 1.642 122.059 120.400 0.028 0.000 2.393 35 K HA 0.253 4.574 4.320 0.000 0.000 0.193 35 K C 0.606 177.328 176.600 0.202 0.000 1.026 35 K CA -0.224 56.158 56.287 0.158 0.000 1.064 35 K CB 0.246 32.731 32.500 -0.024 0.000 0.833 35 K HN 0.324 nan 8.250 nan 0.000 0.521 36 S N 3.470 119.253 115.700 0.138 0.000 2.585 36 S HA 0.125 4.595 4.470 0.000 0.000 0.273 36 S C -2.133 172.574 174.600 0.179 0.000 1.339 36 S CA -1.002 57.273 58.200 0.126 0.000 1.028 36 S CB 0.611 63.863 63.200 0.087 0.000 0.906 36 S HN 0.150 nan 8.310 nan 0.000 0.528 37 P HA 0.242 nan 4.420 nan 0.000 0.231 37 P C -0.952 176.458 177.300 0.184 0.000 1.811 37 P CA -0.043 63.150 63.100 0.155 0.000 1.051 37 P CB -0.229 31.518 31.700 0.079 0.000 1.951 38 S N 2.113 117.964 115.700 0.252 0.000 2.652 38 S HA 0.204 4.674 4.470 0.000 0.000 0.273 38 S C 0.350 174.901 174.600 -0.083 0.000 1.172 38 S CA -0.633 57.629 58.200 0.104 0.000 1.009 38 S CB 0.789 64.019 63.200 0.051 0.000 1.094 38 S HN 0.094 nan 8.310 nan 0.000 0.471 39 L N 5.684 126.776 121.223 -0.217 0.000 2.156 39 L HA 0.210 4.550 4.340 0.000 0.000 0.208 39 L C 1.687 178.383 176.870 -0.289 0.000 1.095 39 L CA 1.995 56.519 54.840 -0.526 0.000 0.770 39 L CB -0.720 41.060 42.059 -0.465 0.000 0.914 39 L HN 0.709 nan 8.230 nan 0.000 0.439 40 N N 0.610 119.223 118.700 -0.145 0.000 2.043 40 N HA -0.183 4.557 4.740 0.000 0.000 0.193 40 N C 1.908 177.370 175.510 -0.080 0.000 1.037 40 N CA 1.876 54.873 53.050 -0.088 0.000 0.851 40 N CB -0.692 37.766 38.487 -0.047 0.000 1.027 40 N HN 0.550 nan 8.380 nan 0.000 0.422 41 A N 0.770 123.550 122.820 -0.066 0.000 1.859 41 A HA -0.106 4.214 4.320 0.000 0.000 0.217 41 A C 2.337 179.889 177.584 -0.053 0.000 1.198 41 A CA 2.465 54.479 52.037 -0.038 0.000 0.629 41 A CB -1.301 17.698 19.000 -0.002 0.000 0.830 41 A HN 0.346 nan 8.150 nan 0.000 0.446 42 A N -0.688 122.068 122.820 -0.107 0.000 1.908 42 A HA -0.208 4.112 4.320 0.000 0.000 0.218 42 A C 2.126 179.657 177.584 -0.088 0.000 1.181 42 A CA 2.072 54.048 52.037 -0.102 0.000 0.627 42 A CB -0.500 18.339 19.000 -0.269 0.000 0.818 42 A HN 0.565 nan 8.150 nan 0.000 0.445 43 K N -0.035 120.292 120.400 -0.123 0.000 2.063 43 K HA -0.159 4.161 4.320 0.000 0.000 0.208 43 K C 2.450 179.026 176.600 -0.040 0.000 1.048 43 K CA 1.684 57.926 56.287 -0.076 0.000 0.928 43 K CB -0.198 32.256 32.500 -0.077 0.000 0.713 43 K HN 0.652 nan 8.250 nan 0.000 0.442 44 S N 0.384 116.062 115.700 -0.038 0.000 2.423 44 S HA -0.155 4.315 4.470 0.000 0.000 0.231 44 S C 1.896 176.492 174.600 -0.007 0.000 1.014 44 S CA 1.333 59.522 58.200 -0.019 0.000 0.965 44 S CB 0.005 63.194 63.200 -0.018 0.000 0.785 44 S HN 0.268 nan 8.310 nan 0.000 0.495 45 E N 0.249 120.448 120.200 -0.001 0.000 2.158 45 E HA 0.089 4.439 4.350 0.000 0.000 0.191 45 E C 1.792 178.412 176.600 0.034 0.000 0.982 45 E CA 0.607 57.017 56.400 0.018 0.000 0.823 45 E CB -0.271 29.443 29.700 0.023 0.000 0.766 45 E HN 0.482 nan 8.360 nan 0.000 0.468 46 L N 1.088 122.328 121.223 0.028 0.000 1.961 46 L HA -0.180 4.161 4.340 0.000 0.000 0.210 46 L C 1.458 178.334 176.870 0.010 0.000 1.072 46 L CA 2.061 56.917 54.840 0.027 0.000 0.749 46 L CB -0.624 41.446 42.059 0.019 0.000 0.889 46 L HN 0.072 nan 8.230 nan 0.000 0.432 47 D N -0.302 120.099 120.400 0.003 0.000 2.203 47 D HA -0.243 4.397 4.640 0.000 0.000 0.199 47 D C 2.168 178.467 176.300 -0.000 0.000 0.997 47 D CA 1.322 55.321 54.000 -0.002 0.000 0.863 47 D CB -0.016 40.781 40.800 -0.005 0.000 0.928 47 D HN 0.396 nan 8.370 nan 0.000 0.458 48 K N 0.081 120.484 120.400 0.004 0.000 1.984 48 K HA -0.010 4.310 4.320 0.000 0.000 0.209 48 K C 2.052 178.656 176.600 0.007 0.000 1.046 48 K CA 1.137 57.427 56.287 0.006 0.000 0.934 48 K CB -0.079 32.428 32.500 0.012 0.000 0.717 48 K HN 0.022 nan 8.250 nan 0.000 0.438 49 A N 0.812 123.640 122.820 0.015 0.000 2.019 49 A HA -0.116 4.204 4.320 0.000 0.000 0.219 49 A C 1.865 179.440 177.584 -0.016 0.000 1.164 49 A CA 1.147 53.189 52.037 0.009 0.000 0.644 49 A CB -0.302 18.714 19.000 0.027 0.000 0.805 49 A HN 0.217 nan 8.150 nan 0.000 0.449 50 I N -1.642 118.919 120.570 -0.016 0.000 2.494 50 I HA 0.133 4.303 4.170 0.000 0.000 0.250 50 I C 1.783 177.891 176.117 -0.014 0.000 1.112 50 I CA 1.322 62.609 61.300 -0.021 0.000 1.438 50 I CB -1.276 36.715 38.000 -0.017 0.000 1.111 50 I HN 0.533 nan 8.210 nan 0.000 0.431 51 G N 2.295 111.090 108.800 -0.009 0.000 2.164 51 G HA2 -0.211 3.749 3.960 0.000 0.000 0.212 51 G HA3 -0.211 3.749 3.960 0.000 0.000 0.212 51 G C 0.292 175.188 174.900 -0.007 0.000 1.031 51 G CA 0.232 45.328 45.100 -0.008 0.000 0.730 51 G HN 0.648 nan 8.290 nan 0.000 0.501 52 R N -2.118 118.378 120.500 -0.007 0.000 2.824 52 R HA 0.307 4.647 4.340 0.000 0.000 0.267 52 R C -0.924 175.373 176.300 -0.005 0.000 1.035 52 R CA -0.580 55.516 56.100 -0.006 0.000 0.887 52 R CB -0.295 30.002 30.300 -0.006 0.000 1.262 52 R HN 0.032 nan 8.270 nan 0.000 0.487 53 N N 1.351 120.048 118.700 -0.005 0.000 2.416 53 N HA 0.047 4.787 4.740 0.000 0.000 0.291 53 N C 0.137 175.645 175.510 -0.003 0.000 1.257 53 N CA -0.110 52.938 53.050 -0.005 0.000 1.043 53 N CB 0.176 38.660 38.487 -0.004 0.000 1.441 53 N HN 0.470 nan 8.380 nan 0.000 0.490 54 C N 0.831 120.130 119.300 -0.003 0.000 2.466 54 C HA 0.057 4.517 4.460 0.000 0.000 0.278 54 C C 1.442 176.432 174.990 0.001 0.000 1.288 54 C CA 0.039 59.057 59.018 0.000 0.000 1.722 54 C CB -0.977 26.765 27.740 0.002 0.000 2.017 54 C HN 0.890 nan 8.230 nan 0.000 0.488 55 N N -0.589 118.110 118.700 -0.003 0.000 2.869 55 N HA -0.140 4.600 4.740 0.000 0.000 0.249 55 N C 0.641 176.150 175.510 -0.000 0.000 1.104 55 N CA 1.459 54.507 53.050 -0.004 0.000 0.760 55 N CB -1.435 37.052 38.487 -0.000 0.000 1.108 55 N HN 0.916 nan 8.380 nan 0.000 0.555 56 G N -2.059 106.741 108.800 -0.000 0.000 2.160 56 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 56 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 56 G C -0.125 174.795 174.900 0.033 0.000 1.008 56 G CA 0.587 45.693 45.100 0.009 0.000 0.724 56 G HN 0.831 nan 8.290 nan 0.000 0.514 57 V N 0.168 120.100 119.914 0.030 0.000 2.971 57 V HA 0.856 4.976 4.120 0.000 0.000 0.309 57 V C 0.107 176.221 176.094 0.033 0.000 1.130 57 V CA -0.311 62.013 62.300 0.039 0.000 0.964 57 V CB 2.125 33.967 31.823 0.031 0.000 1.029 57 V HN 0.947 nan 8.190 nan 0.000 0.427 58 I N -0.243 120.351 120.570 0.040 0.000 3.195 58 I HA 0.840 5.010 4.170 0.000 0.000 0.313 58 I C -0.049 176.087 176.117 0.032 0.000 1.237 58 I CA -0.682 60.636 61.300 0.030 0.000 0.963 58 I CB 2.322 40.338 38.000 0.027 0.000 1.278 58 I HN 0.662 nan 8.210 nan 0.000 0.460 59 T N -1.339 113.227 114.554 0.019 0.000 2.899 59 T HA 0.357 4.707 4.350 0.000 0.000 0.284 59 T C 0.748 175.461 174.700 0.023 0.000 1.004 59 T CA -0.581 61.529 62.100 0.016 0.000 1.043 59 T CB 1.538 70.406 68.868 -0.000 0.000 1.013 59 T HN 0.834 nan 8.240 nan 0.000 0.518 60 K N 0.492 120.909 120.400 0.029 0.000 2.160 60 K HA -0.188 4.132 4.320 0.000 0.000 0.206 60 K C 1.578 178.154 176.600 -0.040 0.000 1.047 60 K CA 1.777 58.092 56.287 0.048 0.000 0.930 60 K CB -0.210 32.324 32.500 0.058 0.000 0.720 60 K HN 0.683 nan 8.250 nan 0.000 0.450 61 D N 0.498 120.864 120.400 -0.057 0.000 2.084 61 D HA -0.133 4.507 4.640 0.000 0.000 0.196 61 D C 1.625 177.872 176.300 -0.088 0.000 0.985 61 D CA 1.199 55.139 54.000 -0.100 0.000 0.826 61 D CB 0.116 40.871 40.800 -0.075 0.000 0.978 61 D HN 0.347 nan 8.370 nan 0.000 0.456 62 E N 0.981 121.154 120.200 -0.046 0.000 2.209 62 E HA -0.151 4.199 4.350 0.000 0.000 0.196 62 E C 2.044 178.627 176.600 -0.028 0.000 0.993 62 E CA 0.818 57.196 56.400 -0.037 0.000 0.819 62 E CB -0.037 29.649 29.700 -0.023 0.000 0.745 62 E HN 0.182 nan 8.360 nan 0.000 0.477 63 A N 1.471 124.292 122.820 0.001 0.000 1.902 63 A HA -0.258 4.062 4.320 0.000 0.000 0.217 63 A C 2.103 179.725 177.584 0.064 0.000 1.181 63 A CA 1.616 53.702 52.037 0.080 0.000 0.623 63 A CB -0.393 18.713 19.000 0.177 0.000 0.818 63 A HN 0.259 nan 8.150 nan 0.000 0.443 64 E N -0.199 119.900 120.200 -0.167 0.000 2.106 64 E HA -0.220 4.130 4.350 0.000 0.000 0.192 64 E C 2.047 178.604 176.600 -0.071 0.000 0.984 64 E CA 1.430 57.599 56.400 -0.384 0.000 0.806 64 E CB -0.107 29.178 29.700 -0.692 0.000 0.750 64 E HN 0.643 nan 8.360 nan 0.000 0.458 65 K N 0.407 120.774 120.400 -0.056 0.000 2.097 65 K HA -0.121 4.199 4.320 0.000 0.000 0.205 65 K C 2.161 178.775 176.600 0.024 0.000 1.050 65 K CA 0.879 57.156 56.287 -0.016 0.000 0.938 65 K CB -0.049 32.430 32.500 -0.035 0.000 0.718 65 K HN 0.159 nan 8.250 nan 0.000 0.442 66 L N 0.373 121.605 121.223 0.016 0.000 1.994 66 L HA -0.184 4.157 4.340 0.000 0.000 0.208 66 L C 2.437 179.397 176.870 0.151 0.000 1.071 66 L CA 1.522 56.356 54.840 -0.010 0.000 0.745 66 L CB -0.648 41.310 42.059 -0.168 0.000 0.892 66 L HN 0.241 nan 8.230 nan 0.000 0.431 67 F N 1.593 121.616 119.950 0.122 0.000 2.043 67 F HA -0.340 4.187 4.527 0.000 0.000 0.297 67 F C 2.186 178.101 175.800 0.191 0.000 1.118 67 F CA 2.282 60.428 58.000 0.242 0.000 1.202 67 F CB -0.695 38.497 39.000 0.320 0.000 0.965 67 F HN 0.160 nan 8.300 nan 0.000 0.482 68 N N -0.267 118.491 118.700 0.097 0.000 2.060 68 N HA -0.309 4.431 4.740 0.000 0.000 0.195 68 N C 1.715 177.178 175.510 -0.078 0.000 1.028 68 N CA 1.928 54.949 53.050 -0.048 0.000 0.861 68 N CB -0.382 38.120 38.487 0.025 0.000 1.029 68 N HN 0.563 nan 8.380 nan 0.000 0.428 69 Q N 0.280 120.071 119.800 -0.015 0.000 2.167 69 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 69 Q C 1.056 177.048 176.000 -0.014 0.000 0.970 69 Q CA 0.935 56.734 55.803 -0.006 0.000 0.855 69 Q CB 0.087 28.835 28.738 0.018 0.000 0.911 69 Q HN 0.380 nan 8.270 nan 0.000 0.438 70 D N 0.232 120.635 120.400 0.005 0.000 2.144 70 D HA -0.103 4.537 4.640 0.000 0.000 0.200 70 D C 1.981 178.261 176.300 -0.033 0.000 0.978 70 D CA 0.785 54.782 54.000 -0.005 0.000 0.833 70 D CB -0.057 40.800 40.800 0.095 0.000 0.961 70 D HN 0.034 nan 8.370 nan 0.000 0.470 71 V N 1.483 121.333 119.914 -0.106 0.000 2.295 71 V HA -0.217 3.903 4.120 0.000 0.000 0.246 71 V C 1.851 177.928 176.094 -0.028 0.000 1.049 71 V CA 1.739 63.993 62.300 -0.077 0.000 1.024 71 V CB -0.386 31.247 31.823 -0.318 0.000 0.648 71 V HN 0.060 nan 8.190 nan 0.000 0.447 72 D N 0.539 120.909 120.400 -0.050 0.000 2.104 72 D HA -0.152 4.488 4.640 0.000 0.000 0.194 72 D C 2.216 178.495 176.300 -0.035 0.000 0.994 72 D CA 1.761 55.744 54.000 -0.028 0.000 0.830 72 D CB -0.474 40.311 40.800 -0.024 0.000 0.959 72 D HN 0.433 nan 8.370 nan 0.000 0.452 73 A N 0.929 123.723 122.820 -0.043 0.000 1.902 73 A HA -0.063 4.257 4.320 0.000 0.000 0.217 73 A C 2.304 179.846 177.584 -0.070 0.000 1.181 73 A CA 2.305 54.308 52.037 -0.057 0.000 0.623 73 A CB -0.758 18.201 19.000 -0.068 0.000 0.818 73 A HN 0.242 nan 8.150 nan 0.000 0.443 74 A N -0.754 122.028 122.820 -0.063 0.000 1.972 74 A HA 0.029 4.349 4.320 0.000 0.000 0.219 74 A C 2.218 179.759 177.584 -0.071 0.000 1.169 74 A CA 1.716 53.721 52.037 -0.054 0.000 0.635 74 A CB -0.760 18.253 19.000 0.020 0.000 0.810 74 A HN 0.362 nan 8.150 nan 0.000 0.446 75 V N 0.025 119.898 119.914 -0.068 0.000 2.358 75 V HA -0.241 3.880 4.120 0.000 0.000 0.246 75 V C 2.606 178.586 176.094 -0.190 0.000 1.047 75 V CA 2.176 64.383 62.300 -0.155 0.000 1.035 75 V CB -0.744 31.038 31.823 -0.068 0.000 0.658 75 V HN 0.571 nan 8.190 nan 0.000 0.452 76 R N 0.315 120.748 120.500 -0.112 0.000 2.120 76 R HA -0.078 4.262 4.340 0.000 0.000 0.234 76 R C 2.396 178.634 176.300 -0.102 0.000 1.123 76 R CA 1.351 57.393 56.100 -0.096 0.000 0.975 76 R CB -0.752 29.511 30.300 -0.062 0.000 0.866 76 R HN 0.567 nan 8.270 nan 0.000 0.446 77 G N 1.152 109.891 108.800 -0.102 0.000 2.408 77 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 77 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 77 G C 1.456 176.294 174.900 -0.103 0.000 1.150 77 G CA 0.316 45.362 45.100 -0.089 0.000 0.776 77 G HN 0.139 nan 8.290 nan 0.000 0.542 78 I N 0.476 120.953 120.570 -0.154 0.000 2.163 78 I HA -0.164 4.006 4.170 0.000 0.000 0.243 78 I C 2.553 178.564 176.117 -0.176 0.000 1.085 78 I CA 0.951 62.135 61.300 -0.192 0.000 1.347 78 I CB -0.133 37.638 38.000 -0.381 0.000 1.044 78 I HN 0.140 nan 8.210 nan 0.000 0.408 79 L N -0.253 120.848 121.223 -0.203 0.000 2.362 79 L HA -0.122 4.218 4.340 0.000 0.000 0.219 79 L C 2.441 179.271 176.870 -0.066 0.000 1.134 79 L CA 0.860 55.624 54.840 -0.128 0.000 0.807 79 L CB -0.491 41.494 42.059 -0.122 0.000 0.927 79 L HN 0.148 nan 8.230 nan 0.000 0.447 80 R N -0.363 120.097 120.500 -0.067 0.000 2.280 80 R HA 0.049 4.389 4.340 0.000 0.000 0.195 80 R C 0.613 176.893 176.300 -0.034 0.000 0.935 80 R CA -0.122 55.952 56.100 -0.043 0.000 1.033 80 R CB 0.191 30.463 30.300 -0.046 0.000 0.964 80 R HN 0.187 nan 8.270 nan 0.000 0.489 81 N N 0.726 119.403 118.700 -0.039 0.000 2.406 81 N HA 0.051 4.791 4.740 0.000 0.000 0.251 81 N C 0.516 176.022 175.510 -0.007 0.000 1.069 81 N CA 0.091 53.128 53.050 -0.022 0.000 0.947 81 N CB 1.613 40.087 38.487 -0.021 0.000 1.111 81 N HN 0.089 nan 8.380 nan 0.000 0.497 82 A N 4.890 127.709 122.820 -0.002 0.000 1.927 82 A HA -0.201 4.119 4.320 0.000 0.000 0.220 82 A C 1.883 179.476 177.584 0.014 0.000 1.185 82 A CA 1.654 53.695 52.037 0.006 0.000 0.639 82 A CB -0.125 18.877 19.000 0.003 0.000 0.820 82 A HN 0.762 nan 8.150 nan 0.000 0.451 83 K N -1.595 118.814 120.400 0.016 0.000 2.314 83 K HA 0.177 4.498 4.320 0.000 0.000 0.198 83 K C 1.328 177.951 176.600 0.038 0.000 1.045 83 K CA 0.393 56.695 56.287 0.026 0.000 0.988 83 K CB 0.017 32.532 32.500 0.026 0.000 0.783 83 K HN 0.283 nan 8.250 nan 0.000 0.484 84 L N 1.205 122.448 121.223 0.033 0.000 2.298 84 L HA 0.065 4.405 4.340 0.000 0.000 0.209 84 L C 2.097 179.014 176.870 0.078 0.000 1.084 84 L CA 1.301 56.173 54.840 0.053 0.000 0.816 84 L CB -0.372 41.709 42.059 0.037 0.000 0.967 84 L HN 0.013 nan 8.230 nan 0.000 0.460 85 K N 0.517 120.946 120.400 0.048 0.000 2.059 85 K HA -0.188 4.132 4.320 0.000 0.000 0.212 85 K C -0.728 175.948 176.600 0.127 0.000 1.050 85 K CA 2.024 58.351 56.287 0.068 0.000 0.927 85 K CB -0.857 31.659 32.500 0.027 0.000 0.714 85 K HN 0.198 nan 8.250 nan 0.000 0.447 86 P HA -0.091 nan 4.420 nan 0.000 0.219 86 P C 1.405 178.766 177.300 0.101 0.000 1.150 86 P CA 0.893 64.045 63.100 0.086 0.000 0.814 86 P CB 0.039 31.771 31.700 0.054 0.000 0.787 87 V N -1.324 118.657 119.914 0.112 0.000 2.358 87 V HA -0.252 3.869 4.120 0.000 0.000 0.246 87 V C 2.364 178.552 176.094 0.156 0.000 1.047 87 V CA 1.513 63.882 62.300 0.115 0.000 1.035 87 V CB -1.453 30.435 31.823 0.109 0.000 0.658 87 V HN -0.019 nan 8.190 nan 0.000 0.452 88 Y N 1.746 122.084 120.300 0.063 0.000 2.014 88 Y HA -0.327 4.223 4.550 0.000 0.000 0.270 88 Y C 2.573 178.513 175.900 0.066 0.000 1.145 88 Y CA 2.287 60.428 58.100 0.069 0.000 1.106 88 Y CB -0.595 37.898 38.460 0.055 0.000 0.968 88 Y HN 0.299 nan 8.280 nan 0.000 0.484 89 D N -0.703 119.842 120.400 0.241 0.000 2.170 89 D HA -0.258 4.382 4.640 0.000 0.000 0.193 89 D C 2.425 178.752 176.300 0.045 0.000 1.004 89 D CA 1.926 56.006 54.000 0.133 0.000 0.860 89 D CB -0.731 40.145 40.800 0.127 0.000 0.931 89 D HN 0.466 nan 8.370 nan 0.000 0.448 90 S N -0.128 115.609 115.700 0.062 0.000 2.402 90 S HA -0.110 4.360 4.470 0.000 0.000 0.229 90 S C 1.109 175.753 174.600 0.074 0.000 1.021 90 S CA 0.137 58.378 58.200 0.069 0.000 0.974 90 S CB -0.341 62.909 63.200 0.083 0.000 0.800 90 S HN 0.143 nan 8.310 nan 0.000 0.484 91 L N 3.494 124.729 121.223 0.021 0.000 2.417 91 L HA 0.297 4.638 4.340 0.000 0.000 0.268 91 L C 0.487 177.291 176.870 -0.110 0.000 1.158 91 L CA -0.699 54.129 54.840 -0.021 0.000 0.819 91 L CB 0.325 42.352 42.059 -0.052 0.000 1.112 91 L HN 0.381 nan 8.230 nan 0.000 0.458 92 D N 1.873 122.203 120.400 -0.115 0.000 2.377 92 D HA 0.143 4.783 4.640 0.000 0.000 0.245 92 D C 0.860 177.056 176.300 -0.172 0.000 1.196 92 D CA -0.132 53.792 54.000 -0.127 0.000 0.962 92 D CB 1.165 41.878 40.800 -0.144 0.000 1.127 92 D HN 0.566 nan 8.370 nan 0.000 0.471 93 A N 0.794 123.533 122.820 -0.135 0.000 1.892 93 A HA -0.173 4.147 4.320 0.000 0.000 0.218 93 A C 2.380 179.886 177.584 -0.130 0.000 1.188 93 A CA 1.780 53.750 52.037 -0.111 0.000 0.631 93 A CB -1.073 17.904 19.000 -0.038 0.000 0.822 93 A HN 0.441 nan 8.150 nan 0.000 0.447 94 V N -0.190 119.601 119.914 -0.204 0.000 2.282 94 V HA -0.337 3.783 4.120 0.000 0.000 0.249 94 V C 2.707 178.537 176.094 -0.440 0.000 1.057 94 V CA 2.567 64.631 62.300 -0.394 0.000 1.032 94 V CB -0.771 30.622 31.823 -0.718 0.000 0.645 94 V HN 0.567 nan 8.190 nan 0.000 0.447 95 R N -0.715 119.572 120.500 -0.356 0.000 2.096 95 R HA -0.085 4.255 4.340 0.000 0.000 0.235 95 R C 2.517 178.743 176.300 -0.123 0.000 1.127 95 R CA 1.184 57.127 56.100 -0.262 0.000 0.968 95 R CB -0.312 29.892 30.300 -0.160 0.000 0.861 95 R HN 0.474 nan 8.270 nan 0.000 0.440 96 R N -0.222 120.191 120.500 -0.145 0.000 2.105 96 R HA -0.149 4.192 4.340 0.000 0.000 0.239 96 R C 2.272 178.600 176.300 0.047 0.000 1.135 96 R CA 1.427 57.438 56.100 -0.147 0.000 0.967 96 R CB -0.518 29.517 30.300 -0.440 0.000 0.861 96 R HN 0.307 nan 8.270 nan 0.000 0.442 97 C N -0.073 119.247 119.300 0.034 0.000 2.435 97 C HA 0.006 4.467 4.460 0.000 0.000 0.279 97 C C 2.885 177.951 174.990 0.126 0.000 1.321 97 C CA 0.646 59.758 59.018 0.156 0.000 1.752 97 C CB -0.805 27.132 27.740 0.328 0.000 1.959 97 C HN 0.568 nan 8.230 nan 0.000 0.500 98 A N -0.236 122.552 122.820 -0.054 0.000 1.929 98 A HA -0.023 4.298 4.320 0.000 0.000 0.216 98 A C 2.185 179.712 177.584 -0.095 0.000 1.176 98 A CA 0.976 52.879 52.037 -0.224 0.000 0.628 98 A CB -0.588 17.936 19.000 -0.794 0.000 0.816 98 A HN 0.533 nan 8.150 nan 0.000 0.444 99 L N 0.063 121.340 121.223 0.089 0.000 1.989 99 L HA -0.180 4.161 4.340 0.000 0.000 0.211 99 L C 2.367 179.354 176.870 0.196 0.000 1.071 99 L CA 1.715 56.709 54.840 0.257 0.000 0.749 99 L CB -0.503 41.749 42.059 0.321 0.000 0.890 99 L HN 0.328 nan 8.230 nan 0.000 0.431 100 I N 0.150 120.850 120.570 0.217 0.000 2.264 100 I HA -0.309 3.861 4.170 0.000 0.000 0.248 100 I C 2.357 178.612 176.117 0.229 0.000 1.111 100 I CA 1.177 62.620 61.300 0.239 0.000 1.382 100 I CB -1.599 36.544 38.000 0.237 0.000 1.060 100 I HN 0.446 nan 8.210 nan 0.000 0.418 101 N N 1.525 120.297 118.700 0.120 0.000 2.104 101 N HA -0.199 4.541 4.740 0.000 0.000 0.190 101 N C 1.901 177.510 175.510 0.166 0.000 1.024 101 N CA 1.553 54.650 53.050 0.078 0.000 0.853 101 N CB -0.142 38.384 38.487 0.065 0.000 1.008 101 N HN 0.299 nan 8.380 nan 0.000 0.424 102 M N -0.240 119.426 119.600 0.110 0.000 2.086 102 M HA -0.118 4.362 4.480 0.000 0.000 0.261 102 M C 2.120 178.456 176.300 0.059 0.000 1.067 102 M CA 1.051 56.352 55.300 0.001 0.000 1.116 102 M CB -0.072 32.427 32.600 -0.168 0.000 1.348 102 M HN -0.047 nan 8.290 nan 0.000 0.407 103 V N -0.400 119.589 119.914 0.124 0.000 2.407 103 V HA -0.268 3.852 4.120 0.000 0.000 0.248 103 V C 2.004 178.185 176.094 0.145 0.000 1.055 103 V CA 1.754 64.122 62.300 0.114 0.000 1.049 103 V CB -0.755 31.135 31.823 0.112 0.000 0.662 103 V HN 0.315 nan 8.190 nan 0.000 0.455 104 F N -0.004 119.974 119.950 0.048 0.000 2.293 104 F HA -0.150 4.377 4.527 0.000 0.000 0.300 104 F C 2.509 178.359 175.800 0.082 0.000 1.086 104 F CA 1.930 59.972 58.000 0.070 0.000 1.375 104 F CB -0.088 38.976 39.000 0.105 0.000 1.045 104 F HN 0.154 nan 8.300 nan 0.000 0.516 105 Q N -0.495 119.466 119.800 0.268 0.000 2.165 105 Q HA -0.047 4.294 4.340 0.000 0.000 0.197 105 Q C 1.297 177.384 176.000 0.144 0.000 0.952 105 Q CA 1.211 57.140 55.803 0.210 0.000 0.848 105 Q CB 0.200 29.061 28.738 0.205 0.000 0.931 105 Q HN 0.396 nan 8.270 nan 0.000 0.470 106 M N -0.955 118.702 119.600 0.094 0.000 2.327 106 M HA 0.368 4.848 4.480 0.000 0.000 0.365 106 M C 0.324 176.658 176.300 0.056 0.000 0.992 106 M CA 0.129 55.478 55.300 0.081 0.000 0.985 106 M CB 1.882 34.530 32.600 0.080 0.000 1.673 106 M HN 0.140 nan 8.290 nan 0.000 0.586 107 G N 1.616 110.438 108.800 0.037 0.000 2.856 107 G HA2 -0.226 3.735 3.960 0.000 0.000 0.674 107 G HA3 -0.226 3.735 3.960 0.000 0.000 0.674 107 G C 0.121 175.031 174.900 0.016 0.000 1.519 107 G CA 0.117 45.219 45.100 0.003 0.000 0.940 107 G HN 0.527 nan 8.290 nan 0.000 0.564 108 E N -0.672 119.528 120.200 -0.000 0.000 2.136 108 E HA -0.259 4.091 4.350 0.000 0.000 0.208 108 E C 2.726 179.342 176.600 0.026 0.000 1.035 108 E CA 2.606 59.011 56.400 0.009 0.000 0.838 108 E CB -0.160 29.533 29.700 -0.012 0.000 0.748 108 E HN 0.739 nan 8.360 nan 0.000 0.459 109 T N -1.278 113.288 114.554 0.020 0.000 2.803 109 T HA -0.123 4.227 4.350 0.000 0.000 0.269 109 T C 1.632 176.360 174.700 0.047 0.000 1.052 109 T CA 1.521 63.637 62.100 0.027 0.000 1.136 109 T CB -0.342 68.535 68.868 0.015 0.000 0.864 109 T HN 0.344 nan 8.240 nan 0.000 0.467 110 G N 0.212 109.053 108.800 0.067 0.000 2.408 110 G HA2 -0.041 3.919 3.960 0.000 0.000 0.213 110 G HA3 -0.041 3.919 3.960 0.000 0.000 0.213 110 G C 1.675 176.703 174.900 0.213 0.000 1.177 110 G CA 0.753 45.919 45.100 0.110 0.000 0.802 110 G HN 0.474 nan 8.290 nan 0.000 0.533 111 V N 1.845 121.852 119.914 0.155 0.000 2.392 111 V HA -0.155 3.965 4.120 0.000 0.000 0.249 111 V C 3.205 179.431 176.094 0.221 0.000 1.059 111 V CA 1.925 64.315 62.300 0.150 0.000 1.051 111 V CB -0.847 30.992 31.823 0.027 0.000 0.658 111 V HN 0.432 nan 8.190 nan 0.000 0.455 112 A N 0.461 123.364 122.820 0.138 0.000 2.168 112 A HA 0.120 4.440 4.320 0.000 0.000 0.215 112 A C 2.268 179.913 177.584 0.102 0.000 1.152 112 A CA 1.193 53.292 52.037 0.105 0.000 0.716 112 A CB -0.748 18.286 19.000 0.057 0.000 0.794 112 A HN 0.533 nan 8.150 nan 0.000 0.465 113 G N -1.055 107.810 108.800 0.108 0.000 2.484 113 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 113 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 113 G C 0.473 175.317 174.900 -0.094 0.000 1.130 113 G CA 0.125 45.206 45.100 -0.033 0.000 0.784 113 G HN 0.423 nan 8.290 nan 0.000 0.543 114 F N 2.557 122.500 119.950 -0.012 0.000 2.651 114 F HA 0.166 4.693 4.527 0.000 0.000 0.369 114 F C 2.328 178.119 175.800 -0.014 0.000 1.187 114 F CA 0.179 58.173 58.000 -0.009 0.000 1.335 114 F CB -0.387 38.596 39.000 -0.029 0.000 1.707 114 F HN 0.079 nan 8.300 nan 0.000 0.637 115 T N -1.977 112.633 114.554 0.093 0.000 2.635 115 T HA -0.304 4.046 4.350 0.000 0.000 0.267 115 T C 1.718 176.449 174.700 0.051 0.000 1.040 115 T CA 2.354 64.488 62.100 0.056 0.000 1.156 115 T CB -0.491 68.388 68.868 0.019 0.000 0.863 115 T HN 0.500 nan 8.240 nan 0.000 0.430 116 N N 1.337 120.066 118.700 0.049 0.000 2.062 116 N HA -0.036 4.704 4.740 0.000 0.000 0.191 116 N C 2.349 177.880 175.510 0.034 0.000 1.042 116 N CA 1.416 54.486 53.050 0.033 0.000 0.845 116 N CB -0.357 38.143 38.487 0.022 0.000 1.024 116 N HN 0.421 nan 8.380 nan 0.000 0.424 117 S N 1.104 116.849 115.700 0.075 0.000 2.392 117 S HA -0.149 4.321 4.470 0.000 0.000 0.232 117 S C 1.795 176.372 174.600 -0.038 0.000 1.041 117 S CA 0.974 59.191 58.200 0.028 0.000 1.026 117 S CB -0.428 62.810 63.200 0.064 0.000 0.845 117 S HN 0.121 nan 8.310 nan 0.000 0.465 118 L N 1.798 123.020 121.223 -0.001 0.000 1.970 118 L HA -0.064 4.276 4.340 0.000 0.000 0.212 118 L C 2.645 179.504 176.870 -0.018 0.000 1.071 118 L CA 1.944 56.775 54.840 -0.016 0.000 0.751 118 L CB -1.194 40.884 42.059 0.031 0.000 0.889 118 L HN 0.335 nan 8.230 nan 0.000 0.432 119 R N -0.880 119.616 120.500 -0.008 0.000 2.127 119 R HA -0.166 4.174 4.340 0.000 0.000 0.238 119 R C 2.130 178.399 176.300 -0.053 0.000 1.134 119 R CA 1.613 57.700 56.100 -0.021 0.000 0.975 119 R CB -0.281 30.011 30.300 -0.014 0.000 0.865 119 R HN 0.294 nan 8.270 nan 0.000 0.447 120 M N -0.043 119.522 119.600 -0.059 0.000 2.123 120 M HA -0.040 4.440 4.480 0.000 0.000 0.263 120 M C 2.166 178.378 176.300 -0.148 0.000 1.069 120 M CA 1.315 56.555 55.300 -0.100 0.000 1.133 120 M CB -0.207 32.344 32.600 -0.082 0.000 1.356 120 M HN 0.169 nan 8.290 nan 0.000 0.415 121 L N 0.355 121.520 121.223 -0.097 0.000 2.043 121 L HA -0.309 4.031 4.340 0.000 0.000 0.212 121 L C 2.714 179.565 176.870 -0.032 0.000 1.075 121 L CA 1.856 56.675 54.840 -0.036 0.000 0.752 121 L CB -0.607 41.413 42.059 -0.064 0.000 0.891 121 L HN 0.485 nan 8.230 nan 0.000 0.432 122 Q N -0.026 119.748 119.800 -0.043 0.000 2.226 122 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 122 Q C 1.722 177.659 176.000 -0.106 0.000 0.975 122 Q CA 1.772 57.561 55.803 -0.025 0.000 0.866 122 Q CB -0.017 28.723 28.738 0.003 0.000 0.915 122 Q HN 0.588 nan 8.270 nan 0.000 0.440 123 Q N 1.113 120.795 119.800 -0.197 0.000 2.228 123 Q HA 0.162 4.503 4.340 0.000 0.000 0.211 123 Q C 0.221 175.928 176.000 -0.488 0.000 0.890 123 Q CA 0.342 55.994 55.803 -0.251 0.000 0.953 123 Q CB -0.249 28.381 28.738 -0.180 0.000 1.053 123 Q HN 0.462 nan 8.270 nan 0.000 0.471 124 K N -0.666 119.223 120.400 -0.852 0.000 3.185 124 K HA -0.241 4.080 4.320 0.000 0.000 0.298 124 K C -0.126 175.409 176.600 -1.775 0.000 1.178 124 K CA 1.267 56.380 56.287 -1.957 0.000 0.882 124 K CB -1.844 30.059 32.500 -0.995 0.000 1.218 124 K HN 0.712 nan 8.250 nan 0.000 0.454 125 R N 0.792 120.743 120.500 -0.915 0.000 4.860 125 R HA 0.037 4.377 4.340 0.000 0.000 0.191 125 R C 0.997 177.100 176.300 -0.330 0.000 1.936 125 R CA 0.002 55.793 56.100 -0.514 0.000 1.609 125 R CB -0.718 29.417 30.300 -0.274 0.000 1.392 125 R HN 0.319 nan 8.270 nan 0.000 0.844 126 W N 0.212 121.506 121.300 -0.011 0.000 2.305 126 W HA -0.255 4.405 4.660 0.000 0.000 0.308 126 W C 1.360 177.884 176.519 0.008 0.000 1.226 126 W CA 0.670 58.016 57.345 0.001 0.000 1.253 126 W CB -0.282 29.192 29.460 0.024 0.000 1.146 126 W HN 0.290 nan 8.180 nan 0.000 0.507 127 D N 0.214 120.703 120.400 0.149 0.000 2.149 127 D HA -0.129 4.511 4.640 0.000 0.000 0.201 127 D C 1.819 178.149 176.300 0.049 0.000 0.972 127 D CA 1.280 55.338 54.000 0.097 0.000 0.835 127 D CB -0.327 40.517 40.800 0.073 0.000 0.966 127 D HN 0.375 nan 8.370 nan 0.000 0.476 128 E N 0.695 120.899 120.200 0.007 0.000 2.118 128 E HA -0.165 4.185 4.350 0.000 0.000 0.195 128 E C 2.041 178.645 176.600 0.006 0.000 0.992 128 E CA 0.971 57.364 56.400 -0.012 0.000 0.804 128 E CB 0.074 29.744 29.700 -0.051 0.000 0.741 128 E HN 0.154 nan 8.360 nan 0.000 0.458 129 A N 1.110 123.942 122.820 0.020 0.000 1.872 129 A HA -0.018 4.303 4.320 0.000 0.000 0.214 129 A C 2.382 180.004 177.584 0.063 0.000 1.187 129 A CA 1.392 53.444 52.037 0.025 0.000 0.614 129 A CB -0.688 18.314 19.000 0.004 0.000 0.826 129 A HN 0.304 nan 8.150 nan 0.000 0.442 130 A N -0.360 122.521 122.820 0.101 0.000 1.927 130 A HA -0.117 4.203 4.320 0.000 0.000 0.220 130 A C 2.245 179.861 177.584 0.053 0.000 1.185 130 A CA 2.104 54.211 52.037 0.116 0.000 0.639 130 A CB -1.102 17.977 19.000 0.130 0.000 0.820 130 A HN 0.425 nan 8.150 nan 0.000 0.451 131 V N 0.662 120.593 119.914 0.028 0.000 2.295 131 V HA -0.282 3.838 4.120 0.000 0.000 0.246 131 V C 2.406 178.495 176.094 -0.008 0.000 1.049 131 V CA 2.133 64.427 62.300 -0.010 0.000 1.024 131 V CB -0.929 30.893 31.823 -0.002 0.000 0.648 131 V HN 0.625 nan 8.190 nan 0.000 0.447 132 N N 0.236 118.955 118.700 0.031 0.000 2.006 132 N HA -0.164 4.576 4.740 0.000 0.000 0.196 132 N C 1.865 177.447 175.510 0.119 0.000 1.070 132 N CA 2.107 55.195 53.050 0.064 0.000 0.859 132 N CB -0.376 38.157 38.487 0.078 0.000 1.060 132 N HN 0.329 nan 8.380 nan 0.000 0.424 133 L N 1.385 122.733 121.223 0.207 0.000 2.085 133 L HA -0.255 4.086 4.340 0.000 0.000 0.218 133 L C 2.437 179.481 176.870 0.289 0.000 1.080 133 L CA 1.714 56.792 54.840 0.397 0.000 0.776 133 L CB -0.736 41.590 42.059 0.445 0.000 0.891 133 L HN 0.208 nan 8.230 nan 0.000 0.437 134 A N -0.487 122.339 122.820 0.010 0.000 2.194 134 A HA -0.162 4.158 4.320 0.000 0.000 0.220 134 A C 1.204 178.550 177.584 -0.396 0.000 1.162 134 A CA 1.341 53.096 52.037 -0.470 0.000 0.674 134 A CB -0.468 18.253 19.000 -0.464 0.000 0.789 134 A HN 0.412 nan 8.150 nan 0.000 0.470 135 K N 0.960 121.323 120.400 -0.061 0.000 2.484 135 K HA 0.441 4.761 4.320 0.000 0.000 0.226 135 K C -1.116 175.552 176.600 0.114 0.000 1.031 135 K CA 0.090 56.376 56.287 -0.002 0.000 1.026 135 K CB 1.005 33.499 32.500 -0.010 0.000 1.412 135 K HN 0.382 nan 8.250 nan 0.000 0.492 136 S N -0.133 115.678 115.700 0.186 0.000 2.627 136 S HA 0.291 4.761 4.470 0.000 0.000 0.268 136 S C 0.079 174.831 174.600 0.255 0.000 1.130 136 S CA -1.184 57.151 58.200 0.225 0.000 0.819 136 S CB 1.270 64.672 63.200 0.337 0.000 1.100 136 S HN 0.300 nan 8.310 nan 0.000 0.465 137 R N 0.032 120.658 120.500 0.209 0.000 2.127 137 R HA 0.026 4.366 4.340 0.000 0.000 0.238 137 R C 1.746 178.224 176.300 0.296 0.000 1.134 137 R CA 1.787 58.007 56.100 0.200 0.000 0.975 137 R CB -0.803 29.584 30.300 0.146 0.000 0.865 137 R HN 0.746 nan 8.270 nan 0.000 0.447 138 W N -0.024 121.413 121.300 0.228 0.000 2.298 138 W HA -0.320 4.340 4.660 0.000 0.000 0.328 138 W C 1.894 178.560 176.519 0.246 0.000 1.259 138 W CA 1.820 59.331 57.345 0.278 0.000 1.251 138 W CB -1.281 28.450 29.460 0.451 0.000 1.161 138 W HN 0.219 nan 8.180 nan 0.000 0.466 139 Y N 1.369 121.646 120.300 -0.039 0.000 2.274 139 Y HA -0.244 4.306 4.550 0.001 0.000 0.290 139 Y C 2.672 178.507 175.900 -0.110 0.000 1.145 139 Y CA 2.502 60.452 58.100 -0.250 0.000 1.203 139 Y CB -0.940 37.451 38.460 -0.115 0.000 0.984 139 Y HN 0.100 nan 8.280 nan 0.000 0.533 140 N N -0.209 118.590 118.700 0.164 0.000 2.025 140 N HA -0.245 4.495 4.740 0.000 0.000 0.194 140 N C 1.571 177.095 175.510 0.023 0.000 1.044 140 N CA 2.077 55.188 53.050 0.102 0.000 0.851 140 N CB -0.105 38.457 38.487 0.125 0.000 1.036 140 N HN 0.509 nan 8.380 nan 0.000 0.422 141 Q N -0.927 118.903 119.800 0.050 0.000 2.212 141 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 141 Q C 0.434 176.424 176.000 -0.016 0.000 0.950 141 Q CA 0.977 56.800 55.803 0.035 0.000 0.863 141 Q CB 0.467 29.256 28.738 0.085 0.000 0.944 141 Q HN 0.328 nan 8.270 nan 0.000 0.465 142 T N -2.672 111.839 114.554 -0.072 0.000 3.504 142 T HA 0.282 4.632 4.350 0.000 0.000 0.286 142 T C -2.509 171.971 174.700 -0.365 0.000 1.530 142 T CA -1.911 60.105 62.100 -0.140 0.000 1.652 142 T CB 0.934 69.794 68.868 -0.013 0.000 0.895 142 T HN -0.156 nan 8.240 nan 0.000 0.674 143 P HA -0.174 nan 4.420 nan 0.000 0.212 143 P C 1.378 178.325 177.300 -0.587 0.000 1.178 143 P CA 1.420 64.093 63.100 -0.712 0.000 0.915 143 P CB 0.026 31.416 31.700 -0.518 0.000 0.788 144 N N -0.511 117.982 118.700 -0.345 0.000 2.036 144 N HA -0.247 4.493 4.740 0.000 0.000 0.199 144 N C 2.099 177.480 175.510 -0.215 0.000 1.036 144 N CA 1.399 54.304 53.050 -0.243 0.000 0.870 144 N CB -0.417 37.975 38.487 -0.158 0.000 1.055 144 N HN 0.096 nan 8.380 nan 0.000 0.436 145 R N 1.021 121.424 120.500 -0.161 0.000 2.070 145 R HA -0.080 4.260 4.340 0.000 0.000 0.233 145 R C 2.239 178.481 176.300 -0.096 0.000 1.137 145 R CA 1.531 57.600 56.100 -0.051 0.000 0.945 145 R CB -0.338 29.997 30.300 0.059 0.000 0.845 145 R HN 0.213 nan 8.270 nan 0.000 0.430 146 A N 0.793 123.383 122.820 -0.383 0.000 1.940 146 A HA -0.222 4.098 4.320 0.000 0.000 0.219 146 A C 2.055 179.439 177.584 -0.333 0.000 1.176 146 A CA 1.887 53.465 52.037 -0.764 0.000 0.631 146 A CB -0.495 17.518 19.000 -1.645 0.000 0.814 146 A HN 0.323 nan 8.150 nan 0.000 0.446 147 K N -0.096 120.130 120.400 -0.291 0.000 2.009 147 K HA -0.119 4.201 4.320 0.000 0.000 0.210 147 K C 2.220 178.788 176.600 -0.052 0.000 1.049 147 K CA 1.733 57.955 56.287 -0.108 0.000 0.929 147 K CB -0.319 32.086 32.500 -0.158 0.000 0.714 147 K HN 0.468 nan 8.250 nan 0.000 0.440 148 R N -0.297 120.132 120.500 -0.119 0.000 2.122 148 R HA -0.183 4.157 4.340 0.000 0.000 0.236 148 R C 2.194 178.522 176.300 0.048 0.000 1.129 148 R CA 2.156 58.162 56.100 -0.157 0.000 0.925 148 R CB -0.990 29.095 30.300 -0.359 0.000 0.850 148 R HN 0.063 nan 8.270 nan 0.000 0.431 149 V N 1.684 121.696 119.914 0.164 0.000 2.250 149 V HA -0.320 3.801 4.120 0.000 0.000 0.250 149 V C 2.390 178.559 176.094 0.124 0.000 1.060 149 V CA 2.136 64.544 62.300 0.181 0.000 1.030 149 V CB -0.564 31.497 31.823 0.397 0.000 0.643 149 V HN 0.341 nan 8.190 nan 0.000 0.445 150 I N 0.091 120.838 120.570 0.296 0.000 2.087 150 I HA -0.331 3.840 4.170 0.000 0.000 0.240 150 I C 2.608 178.873 176.117 0.246 0.000 1.054 150 I CA 2.318 63.848 61.300 0.383 0.000 1.311 150 I CB -1.009 37.164 38.000 0.287 0.000 1.024 150 I HN 0.358 nan 8.210 nan 0.000 0.402 151 T N 0.254 114.883 114.554 0.126 0.000 2.685 151 T HA -0.219 4.131 4.350 0.000 0.000 0.268 151 T C 1.798 176.509 174.700 0.019 0.000 1.034 151 T CA 2.225 64.364 62.100 0.065 0.000 1.149 151 T CB -0.615 68.264 68.868 0.019 0.000 0.860 151 T HN 0.450 nan 8.240 nan 0.000 0.449 152 T N 1.582 116.116 114.554 -0.034 0.000 2.788 152 T HA -0.043 4.307 4.350 0.000 0.000 0.268 152 T C 1.573 176.155 174.700 -0.195 0.000 1.044 152 T CA 0.910 62.884 62.100 -0.210 0.000 1.139 152 T CB -0.474 68.175 68.868 -0.365 0.000 0.867 152 T HN 0.238 nan 8.240 nan 0.000 0.454 153 F N 1.419 121.328 119.950 -0.068 0.000 2.146 153 F HA 0.090 4.618 4.527 0.000 0.000 0.298 153 F C 2.543 178.278 175.800 -0.108 0.000 1.096 153 F CA 0.392 58.345 58.000 -0.077 0.000 1.275 153 F CB -0.530 38.510 39.000 0.067 0.000 1.008 153 F HN -0.001 nan 8.300 nan 0.000 0.480 154 R N 0.037 120.651 120.500 0.190 0.000 2.092 154 R HA -0.178 4.162 4.340 0.000 0.000 0.226 154 R C 2.462 178.751 176.300 -0.019 0.000 1.140 154 R CA 2.585 58.761 56.100 0.127 0.000 0.910 154 R CB -0.908 29.466 30.300 0.123 0.000 0.822 154 R HN 0.395 nan 8.270 nan 0.000 0.433 155 T N -3.027 111.493 114.554 -0.056 0.000 2.857 155 T HA 0.031 4.382 4.350 0.000 0.000 0.266 155 T C 1.292 175.866 174.700 -0.209 0.000 1.048 155 T CA 1.313 63.353 62.100 -0.101 0.000 1.139 155 T CB -0.091 68.741 68.868 -0.060 0.000 0.874 155 T HN 0.578 nan 8.240 nan 0.000 0.455 156 G N 1.146 109.772 108.800 -0.289 0.000 2.164 156 G HA2 -0.030 3.931 3.960 0.000 0.000 0.212 156 G HA3 -0.030 3.931 3.960 0.000 0.000 0.212 156 G C 0.168 174.835 174.900 -0.388 0.000 1.031 156 G CA 0.494 45.358 45.100 -0.393 0.000 0.730 156 G HN 1.510 nan 8.290 nan 0.000 0.501 157 T N -4.702 109.629 114.554 -0.372 0.000 2.821 157 T HA 0.505 4.855 4.350 0.000 0.000 0.306 157 T C 0.261 174.811 174.700 -0.250 0.000 1.313 157 T CA -0.484 61.401 62.100 -0.359 0.000 1.012 157 T CB 0.845 69.629 68.868 -0.140 0.000 1.298 157 T HN 0.427 nan 8.240 nan 0.000 0.502 158 W N 0.896 122.206 121.300 0.016 0.000 3.446 158 W HA 0.168 4.829 4.660 0.001 0.000 0.298 158 W C 0.929 177.529 176.519 0.136 0.000 1.299 158 W CA -0.628 56.774 57.345 0.095 0.000 1.686 158 W CB -0.179 29.286 29.460 0.009 0.000 1.046 158 W HN 0.771 nan 8.180 nan 0.000 0.746 159 D N 1.136 121.668 120.400 0.220 0.000 2.126 159 D HA -0.259 4.382 4.640 0.000 0.000 0.190 159 D C 2.275 178.644 176.300 0.114 0.000 1.001 159 D CA 2.023 56.100 54.000 0.128 0.000 0.841 159 D CB -0.716 40.112 40.800 0.046 0.000 0.949 159 D HN 0.168 nan 8.370 nan 0.000 0.446 160 A N -0.775 122.092 122.820 0.079 0.000 2.186 160 A HA -0.190 4.130 4.320 0.000 0.000 0.219 160 A C 1.357 178.738 177.584 -0.339 0.000 1.159 160 A CA 1.175 53.129 52.037 -0.138 0.000 0.680 160 A CB -0.649 18.210 19.000 -0.234 0.000 0.787 160 A HN 0.362 nan 8.150 nan 0.000 0.467 161 Y N -1.045 119.296 120.300 0.070 0.000 2.483 161 Y HA 0.296 4.846 4.550 0.000 0.000 0.258 161 Y C 1.742 177.645 175.900 0.005 0.000 1.083 161 Y CA 0.443 58.554 58.100 0.019 0.000 1.283 161 Y CB -0.224 38.229 38.460 -0.012 0.000 1.178 161 Y HN 0.255 nan 8.280 nan 0.000 0.515 162 K N 0.000 120.496 120.400 0.160 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.554 32.500 0.091 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543