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 3g3v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA XNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.760 176.300 -0.901 0.000 1.140 1 M CA 0.000 54.790 55.300 -0.851 0.000 0.988 1 M CB 0.000 31.744 32.600 -1.426 0.000 1.302 2 N N 2.337 120.595 118.700 -0.737 0.000 2.934 2 N HA 0.479 5.219 4.740 -0.001 0.000 0.253 2 N C -0.098 175.248 175.510 -0.274 0.000 1.466 2 N CA -0.715 52.117 53.050 -0.363 0.000 0.858 2 N CB 0.309 38.745 38.487 -0.085 0.000 1.459 2 N HN 0.597 nan 8.380 nan 0.000 0.532 3 I N -0.292 120.232 120.570 -0.076 0.000 2.248 3 I HA -0.048 4.122 4.170 -0.001 0.000 0.248 3 I C 1.076 177.046 176.117 -0.246 0.000 1.107 3 I CA 1.480 62.686 61.300 -0.157 0.000 1.373 3 I CB -0.527 37.344 38.000 -0.214 0.000 1.055 3 I HN 0.607 nan 8.210 nan 0.000 0.418 4 F N 0.910 120.778 119.950 -0.137 0.000 2.113 4 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 4 F C 2.504 178.334 175.800 0.051 0.000 1.103 4 F CA 1.780 59.742 58.000 -0.063 0.000 1.248 4 F CB -0.710 38.224 39.000 -0.111 0.000 0.999 4 F HN 0.099 nan 8.300 nan 0.000 0.475 5 E N -0.123 120.134 120.200 0.094 0.000 2.110 5 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 5 E C 2.200 178.738 176.600 -0.104 0.000 0.988 5 E CA 1.234 57.621 56.400 -0.023 0.000 0.804 5 E CB -0.278 29.338 29.700 -0.141 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.723 120.180 119.600 -0.239 0.000 2.067 6 M HA -0.193 4.286 4.480 -0.001 0.000 0.260 6 M C 2.137 178.346 176.300 -0.153 0.000 1.069 6 M CA 1.582 56.662 55.300 -0.367 0.000 1.117 6 M CB -0.031 32.298 32.600 -0.452 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.287 120.877 121.223 -0.098 0.000 2.201 7 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 7 L C 2.596 179.415 176.870 -0.084 0.000 1.105 7 L CA 0.882 55.665 54.840 -0.096 0.000 0.775 7 L CB -0.586 41.341 42.059 -0.221 0.000 0.913 7 L HN 0.334 nan 8.230 nan 0.000 0.440 8 R N 0.904 121.387 120.500 -0.029 0.000 2.096 8 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 8 R C 1.999 178.273 176.300 -0.043 0.000 1.127 8 R CA 1.628 57.667 56.100 -0.102 0.000 0.968 8 R CB -0.514 29.778 30.300 -0.013 0.000 0.861 8 R HN 0.267 nan 8.270 nan 0.000 0.440 9 I N 0.418 120.999 120.570 0.019 0.000 2.202 9 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 9 I C 1.454 177.625 176.117 0.089 0.000 1.091 9 I CA 1.581 62.927 61.300 0.075 0.000 1.368 9 I CB -0.279 37.831 38.000 0.183 0.000 1.058 9 I HN 0.184 nan 8.210 nan 0.000 0.410 10 D N 0.292 120.764 120.400 0.120 0.000 2.183 10 D HA -0.119 4.520 4.640 -0.001 0.000 0.203 10 D C 2.064 178.414 176.300 0.083 0.000 0.969 10 D CA 1.044 55.122 54.000 0.130 0.000 0.842 10 D CB -0.016 40.892 40.800 0.181 0.000 0.957 10 D HN 0.353 nan 8.370 nan 0.000 0.484 11 E N -0.056 120.166 120.200 0.036 0.000 2.340 11 E HA 0.227 4.576 4.350 -0.001 0.000 0.198 11 E C 1.343 177.952 176.600 0.014 0.000 0.961 11 E CA 0.454 56.889 56.400 0.058 0.000 0.905 11 E CB 0.841 30.577 29.700 0.060 0.000 0.884 11 E HN 0.175 nan 8.360 nan 0.000 0.491 12 G N 1.697 110.474 108.800 -0.040 0.000 2.796 12 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.226 12 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.226 12 G C -0.899 173.946 174.900 -0.092 0.000 1.381 12 G CA -0.105 44.954 45.100 -0.068 0.000 0.867 12 G HN 0.192 nan 8.290 nan 0.000 0.552 13 L N -0.274 120.891 121.223 -0.096 0.000 2.439 13 L HA 0.887 5.226 4.340 -0.001 0.000 0.270 13 L C -0.158 176.661 176.870 -0.085 0.000 0.972 13 L CA -0.628 54.167 54.840 -0.076 0.000 0.836 13 L CB 1.746 43.766 42.059 -0.066 0.000 1.255 13 L HN 0.821 nan 8.230 nan 0.000 0.404 14 R N 5.249 125.717 120.500 -0.053 0.000 2.575 14 R HA 0.506 4.845 4.340 -0.001 0.000 0.293 14 R C -0.077 176.267 176.300 0.074 0.000 0.983 14 R CA -0.711 55.355 56.100 -0.055 0.000 0.887 14 R CB 1.934 32.069 30.300 -0.275 0.000 1.184 14 R HN 0.707 nan 8.270 nan 0.000 0.445 15 L N 1.289 122.544 121.223 0.053 0.000 2.607 15 L HA 0.250 4.589 4.340 -0.001 0.000 0.228 15 L C 0.552 177.473 176.870 0.085 0.000 1.123 15 L CA 0.462 55.342 54.840 0.066 0.000 0.890 15 L CB 0.005 42.085 42.059 0.036 0.000 1.103 15 L HN 0.402 nan 8.230 nan 0.000 0.468 16 K N 0.763 121.231 120.400 0.114 0.000 2.328 16 K HA 0.447 4.766 4.320 -0.001 0.000 0.246 16 K C -0.279 176.448 176.600 0.211 0.000 0.955 16 K CA -0.805 55.555 56.287 0.122 0.000 0.817 16 K CB 2.108 34.663 32.500 0.091 0.000 1.208 16 K HN -0.148 nan 8.250 nan 0.000 0.432 17 I N 4.562 125.227 120.570 0.158 0.000 2.845 17 I HA -0.069 4.100 4.170 -0.001 0.000 0.296 17 I C -0.265 176.021 176.117 0.281 0.000 1.216 17 I CA 0.526 61.926 61.300 0.166 0.000 1.438 17 I CB -0.182 37.850 38.000 0.055 0.000 1.342 17 I HN 0.577 nan 8.210 nan 0.000 0.577 18 Y N 4.409 124.811 120.300 0.169 0.000 2.677 18 Y HA 0.629 5.178 4.550 -0.001 0.000 0.334 18 Y C -1.210 174.787 175.900 0.162 0.000 1.154 18 Y CA -1.631 56.560 58.100 0.151 0.000 1.070 18 Y CB 0.901 39.415 38.460 0.089 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.475 19 K N 2.224 122.727 120.400 0.172 0.000 2.156 19 K HA 0.221 4.541 4.320 -0.001 0.000 0.271 19 K C -0.851 175.794 176.600 0.075 0.000 0.995 19 K CA -0.788 55.479 56.287 -0.033 0.000 0.890 19 K CB 1.143 33.584 32.500 -0.098 0.000 1.073 19 K HN 0.841 nan 8.250 nan 0.000 0.454 20 D N 0.616 120.993 120.400 -0.039 0.000 2.425 20 D HA -0.059 4.580 4.640 -0.001 0.000 0.274 20 D C 1.133 177.449 176.300 0.027 0.000 1.242 20 D CA -0.190 53.858 54.000 0.080 0.000 1.060 20 D CB -0.112 40.721 40.800 0.056 0.000 1.112 20 D HN 0.541 nan 8.370 nan 0.000 0.561 21 T N -3.227 111.352 114.554 0.041 0.000 2.962 21 T HA -0.086 4.263 4.350 -0.001 0.000 0.270 21 T C 1.081 175.733 174.700 -0.080 0.000 1.088 21 T CA 0.754 62.855 62.100 0.003 0.000 1.127 21 T CB -0.201 68.688 68.868 0.036 0.000 0.883 21 T HN 0.366 nan 8.240 nan 0.000 0.493 22 E N 0.951 121.054 120.200 -0.162 0.000 2.479 22 E HA 0.240 4.589 4.350 -0.001 0.000 0.193 22 E C 1.591 177.842 176.600 -0.582 0.000 1.049 22 E CA 0.549 56.733 56.400 -0.361 0.000 0.870 22 E CB 0.149 29.582 29.700 -0.445 0.000 0.944 22 E HN 0.735 nan 8.360 nan 0.000 0.492 23 G N 1.247 109.801 108.800 -0.411 0.000 2.132 23 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.234 23 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.234 23 G C -0.342 174.295 174.900 -0.438 0.000 0.989 23 G CA -0.099 44.769 45.100 -0.386 0.000 0.676 23 G HN 0.126 nan 8.290 nan 0.000 0.522 24 Y N -0.180 120.004 120.300 -0.192 0.000 2.308 24 Y HA 0.617 5.166 4.550 -0.001 0.000 0.329 24 Y C 0.815 176.557 175.900 -0.263 0.000 1.111 24 Y CA -2.008 55.953 58.100 -0.232 0.000 1.179 24 Y CB 0.426 38.812 38.460 -0.124 0.000 1.201 24 Y HN 0.172 nan 8.280 nan 0.000 0.483 25 Y N 1.609 121.951 120.300 0.070 0.000 2.721 25 Y HA 0.209 4.758 4.550 -0.001 0.000 0.329 25 Y C 0.697 176.512 175.900 -0.141 0.000 1.211 25 Y CA 0.331 58.399 58.100 -0.053 0.000 1.512 25 Y CB -0.002 38.447 38.460 -0.018 0.000 1.249 25 Y HN 0.517 nan 8.280 nan 0.000 0.549 26 T N 4.533 118.989 114.554 -0.164 0.000 2.843 26 T HA 0.706 5.055 4.350 -0.001 0.000 0.302 26 T C -1.253 173.225 174.700 -0.370 0.000 1.232 26 T CA -0.713 61.179 62.100 -0.347 0.000 1.009 26 T CB 2.072 70.575 68.868 -0.609 0.000 1.254 26 T HN 0.514 nan 8.240 nan 0.000 0.504 27 I N -0.300 120.239 120.570 -0.052 0.000 3.093 27 I HA 0.599 4.769 4.170 -0.001 0.000 0.308 27 I C 0.554 176.854 176.117 0.304 0.000 1.303 27 I CA 0.366 61.783 61.300 0.195 0.000 0.975 27 I CB 1.651 39.744 38.000 0.156 0.000 1.286 27 I HN 0.931 nan 8.210 nan 0.000 0.459 28 G N 4.379 113.355 108.800 0.292 0.000 2.531 28 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.274 28 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.274 28 G C -0.128 174.873 174.900 0.169 0.000 1.159 28 G CA 0.293 45.504 45.100 0.184 0.000 0.969 28 G HN 0.749 nan 8.290 nan 0.000 0.554 29 I N 2.736 123.358 120.570 0.087 0.000 2.318 29 I HA 0.468 4.637 4.170 -0.001 0.000 0.285 29 I C 1.426 177.655 176.117 0.186 0.000 1.127 29 I CA 0.792 62.058 61.300 -0.056 0.000 1.243 29 I CB 0.170 37.804 38.000 -0.610 0.000 1.498 29 I HN 1.792 nan 8.210 nan 0.000 0.535 30 G N 2.876 111.857 108.800 0.302 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.158 175.214 174.900 0.260 0.000 1.025 30 G CA 0.050 45.362 45.100 0.353 0.000 0.769 30 G HN 0.755 nan 8.290 nan 0.000 0.507 31 H N -0.349 118.811 119.070 0.150 0.000 2.911 31 H HA 0.517 5.072 4.556 -0.001 0.000 0.273 31 H C 0.671 175.995 175.328 -0.007 0.000 1.157 31 H CA -0.860 55.224 56.048 0.060 0.000 1.402 31 H CB 0.385 30.203 29.762 0.093 0.000 1.463 31 H HN 0.340 nan 8.280 nan 0.000 0.475 32 L N 5.770 126.742 121.223 -0.419 0.000 2.462 32 L HA 0.043 4.382 4.340 -0.001 0.000 0.272 32 L C -0.089 176.587 176.870 -0.324 0.000 1.166 32 L CA 0.520 55.185 54.840 -0.292 0.000 0.880 32 L CB 0.205 42.115 42.059 -0.248 0.000 1.142 32 L HN 0.864 nan 8.230 nan 0.000 0.473 33 L N 3.065 124.226 121.223 -0.104 0.000 2.200 33 L HA 0.229 4.569 4.340 -0.001 0.000 0.200 33 L C 0.813 177.664 176.870 -0.031 0.000 1.072 33 L CA 0.769 55.600 54.840 -0.014 0.000 0.787 33 L CB -0.072 42.025 42.059 0.062 0.000 0.957 33 L HN 0.787 nan 8.230 nan 0.000 0.459 34 T N -1.840 112.703 114.554 -0.018 0.000 2.893 34 T HA 0.197 4.546 4.350 -0.001 0.000 0.337 34 T C -0.392 174.252 174.700 -0.093 0.000 1.587 34 T CA -0.656 61.420 62.100 -0.041 0.000 1.066 34 T CB 1.487 70.371 68.868 0.026 0.000 1.414 34 T HN 0.000 nan 8.240 nan 0.000 0.488 35 K N 1.133 121.395 120.400 -0.231 0.000 2.426 35 K HA 0.188 4.507 4.320 -0.001 0.000 0.193 35 K C 0.906 177.474 176.600 -0.053 0.000 1.028 35 K CA -0.079 55.959 56.287 -0.415 0.000 1.047 35 K CB 0.316 32.409 32.500 -0.678 0.000 0.821 35 K HN 0.434 nan 8.250 nan 0.000 0.513 36 S N 1.926 117.638 115.700 0.021 0.000 2.549 36 S HA 0.087 4.556 4.470 -0.001 0.000 0.283 36 S C -1.839 172.867 174.600 0.177 0.000 1.320 36 S CA -1.353 56.898 58.200 0.084 0.000 1.058 36 S CB 0.760 64.000 63.200 0.067 0.000 0.882 36 S HN -0.072 nan 8.310 nan 0.000 0.498 37 P HA 0.031 nan 4.420 nan 0.000 0.231 37 P C -0.069 177.400 177.300 0.282 0.000 1.158 37 P CA 0.447 63.646 63.100 0.166 0.000 0.763 37 P CB 0.094 31.853 31.700 0.099 0.000 0.805 38 S N -0.006 115.835 115.700 0.236 0.000 2.452 38 S HA 0.186 4.655 4.470 -0.001 0.000 0.284 38 S C 0.967 175.590 174.600 0.038 0.000 1.171 38 S CA -0.710 57.577 58.200 0.145 0.000 1.064 38 S CB 0.134 63.372 63.200 0.064 0.000 0.967 38 S HN -0.133 nan 8.310 nan 0.000 0.484 39 L N 5.889 127.052 121.223 -0.101 0.000 2.191 39 L HA 0.022 4.361 4.340 -0.001 0.000 0.212 39 L C 1.833 178.536 176.870 -0.278 0.000 1.103 39 L CA 1.761 56.315 54.840 -0.476 0.000 0.769 39 L CB -0.764 41.105 42.059 -0.316 0.000 0.908 39 L HN 0.667 nan 8.230 nan 0.000 0.438 40 N N 0.020 118.644 118.700 -0.126 0.000 2.142 40 N HA -0.083 4.657 4.740 -0.001 0.000 0.186 40 N C 1.839 177.307 175.510 -0.070 0.000 1.023 40 N CA 1.432 54.433 53.050 -0.081 0.000 0.852 40 N CB -0.289 38.175 38.487 -0.040 0.000 0.998 40 N HN 0.492 nan 8.380 nan 0.000 0.424 41 A N 0.892 123.682 122.820 -0.052 0.000 1.972 41 A HA 0.022 4.341 4.320 -0.001 0.000 0.219 41 A C 2.327 179.885 177.584 -0.043 0.000 1.169 41 A CA 1.829 53.850 52.037 -0.027 0.000 0.635 41 A CB -0.617 18.387 19.000 0.007 0.000 0.810 41 A HN 0.319 nan 8.150 nan 0.000 0.446 42 A N -0.221 122.537 122.820 -0.103 0.000 1.897 42 A HA -0.099 4.220 4.320 -0.001 0.000 0.215 42 A C 2.097 179.624 177.584 -0.095 0.000 1.181 42 A CA 1.643 53.612 52.037 -0.114 0.000 0.620 42 A CB -0.369 18.446 19.000 -0.308 0.000 0.821 42 A HN 0.514 nan 8.150 nan 0.000 0.443 43 K N -0.343 119.984 120.400 -0.121 0.000 2.097 43 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 43 K C 2.404 178.981 176.600 -0.039 0.000 1.049 43 K CA 1.329 57.571 56.287 -0.075 0.000 0.933 43 K CB -0.172 32.281 32.500 -0.078 0.000 0.717 43 K HN 0.458 nan 8.250 nan 0.000 0.442 44 S N 0.916 116.595 115.700 -0.036 0.000 2.368 44 S HA -0.132 4.338 4.470 -0.001 0.000 0.224 44 S C 1.785 176.381 174.600 -0.007 0.000 1.029 44 S CA 1.073 59.262 58.200 -0.019 0.000 0.988 44 S CB -0.044 63.146 63.200 -0.017 0.000 0.838 44 S HN 0.182 nan 8.310 nan 0.000 0.462 45 E N 0.975 121.173 120.200 -0.003 0.000 2.077 45 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 45 E C 2.075 178.692 176.600 0.029 0.000 0.989 45 E CA 0.868 57.277 56.400 0.016 0.000 0.800 45 E CB -0.663 29.051 29.700 0.023 0.000 0.746 45 E HN 0.471 nan 8.360 nan 0.000 0.452 46 L N 1.953 123.189 121.223 0.021 0.000 2.017 46 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 46 L C 1.553 178.429 176.870 0.009 0.000 1.073 46 L CA 1.937 56.791 54.840 0.024 0.000 0.745 46 L CB -0.587 41.481 42.059 0.015 0.000 0.894 46 L HN -0.084 nan 8.230 nan 0.000 0.432 47 D N -0.291 120.110 120.400 0.002 0.000 2.123 47 D HA -0.249 4.391 4.640 -0.001 0.000 0.196 47 D C 2.133 178.434 176.300 0.001 0.000 0.992 47 D CA 1.581 55.580 54.000 -0.001 0.000 0.833 47 D CB -0.110 40.687 40.800 -0.004 0.000 0.954 47 D HN 0.437 nan 8.370 nan 0.000 0.455 48 K N 0.631 121.034 120.400 0.005 0.000 2.057 48 K HA -0.059 4.261 4.320 -0.001 0.000 0.206 48 K C 1.978 178.583 176.600 0.008 0.000 1.050 48 K CA 1.287 57.578 56.287 0.007 0.000 0.935 48 K CB -0.031 32.475 32.500 0.010 0.000 0.715 48 K HN 0.027 nan 8.250 nan 0.000 0.439 49 A N 1.026 123.853 122.820 0.012 0.000 1.930 49 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 49 A C 1.951 179.522 177.584 -0.022 0.000 1.175 49 A CA 1.134 53.171 52.037 -0.000 0.000 0.627 49 A CB -0.279 18.721 19.000 0.000 0.000 0.815 49 A HN 0.314 nan 8.150 nan 0.000 0.443 50 I N -1.696 118.864 120.570 -0.017 0.000 2.867 50 I HA 0.127 4.296 4.170 -0.001 0.000 0.265 50 I C 1.792 177.905 176.117 -0.007 0.000 1.162 50 I CA 1.390 62.681 61.300 -0.016 0.000 1.471 50 I CB -1.411 36.582 38.000 -0.011 0.000 1.123 50 I HN 0.520 nan 8.210 nan 0.000 0.440 51 G N 2.747 111.544 108.800 -0.004 0.000 2.142 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.225 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.225 51 G C 0.322 175.221 174.900 -0.002 0.000 1.015 51 G CA 0.405 45.504 45.100 -0.002 0.000 0.716 51 G HN 0.609 nan 8.290 nan 0.000 0.508 52 R N -2.185 118.314 120.500 -0.002 0.000 2.733 52 R HA 0.573 4.912 4.340 -0.001 0.000 0.272 52 R C -1.064 175.235 176.300 -0.002 0.000 1.029 52 R CA -1.045 55.054 56.100 -0.001 0.000 0.888 52 R CB 0.182 30.482 30.300 -0.001 0.000 1.251 52 R HN 0.041 nan 8.270 nan 0.000 0.464 53 N N 0.865 119.564 118.700 -0.002 0.000 2.415 53 N HA 0.044 4.784 4.740 -0.001 0.000 0.250 53 N C 0.402 175.911 175.510 -0.002 0.000 1.127 53 N CA 0.267 53.315 53.050 -0.003 0.000 0.945 53 N CB 1.320 39.805 38.487 -0.003 0.000 1.196 53 N HN 0.694 nan 8.380 nan 0.000 0.499 54 T N 0.246 114.799 114.554 -0.002 0.000 3.044 54 T HA 0.018 4.367 4.350 -0.001 0.000 0.255 54 T C 0.877 175.577 174.700 0.000 0.000 1.073 54 T CA 0.133 62.233 62.100 0.001 0.000 1.125 54 T CB -0.165 68.705 68.868 0.003 0.000 0.908 54 T HN 0.494 nan 8.240 nan 0.000 0.480 55 N N 1.188 119.885 118.700 -0.005 0.000 2.725 55 N HA -0.174 4.565 4.740 -0.001 0.000 0.249 55 N C 0.961 176.467 175.510 -0.006 0.000 1.103 55 N CA 1.469 54.515 53.050 -0.008 0.000 0.707 55 N CB -1.583 36.902 38.487 -0.004 0.000 1.043 55 N HN 1.175 nan 8.380 nan 0.000 0.553 56 G N -3.235 105.561 108.800 -0.005 0.000 2.176 56 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.253 56 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.253 56 G C -0.126 174.788 174.900 0.023 0.000 0.979 56 G CA 0.322 45.422 45.100 0.000 0.000 0.641 56 G HN 0.844 nan 8.290 nan 0.000 0.530 57 V N 2.066 121.992 119.914 0.022 0.000 2.588 57 V HA 0.774 4.894 4.120 -0.001 0.000 0.304 57 V C 0.514 176.624 176.094 0.026 0.000 1.042 57 V CA -0.426 61.891 62.300 0.030 0.000 0.877 57 V CB 1.777 33.614 31.823 0.023 0.000 0.996 57 V HN 0.696 nan 8.190 nan 0.000 0.425 58 I N 1.177 121.768 120.570 0.034 0.000 3.067 58 I HA 0.891 5.060 4.170 -0.001 0.000 0.312 58 I C 0.311 176.443 176.117 0.026 0.000 1.073 58 I CA -0.599 60.717 61.300 0.027 0.000 1.016 58 I CB 2.484 40.501 38.000 0.030 0.000 1.227 58 I HN 0.647 nan 8.210 nan 0.000 0.456 59 T N -1.034 113.532 114.554 0.020 0.000 2.881 59 T HA 0.301 4.651 4.350 -0.001 0.000 0.278 59 T C 0.759 175.472 174.700 0.023 0.000 0.982 59 T CA -0.467 61.644 62.100 0.018 0.000 0.989 59 T CB 1.743 70.619 68.868 0.013 0.000 1.058 59 T HN 0.903 nan 8.240 nan 0.000 0.529 60 K N 0.048 120.460 120.400 0.020 0.000 2.057 60 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 60 K C 1.447 178.065 176.600 0.031 0.000 1.049 60 K CA 1.719 58.020 56.287 0.023 0.000 0.931 60 K CB -0.355 32.154 32.500 0.015 0.000 0.714 60 K HN 0.602 nan 8.250 nan 0.000 0.440 61 D N 0.909 121.323 120.400 0.023 0.000 2.123 61 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 61 D C 1.681 178.000 176.300 0.032 0.000 0.992 61 D CA 1.310 55.325 54.000 0.024 0.000 0.833 61 D CB -0.075 40.734 40.800 0.014 0.000 0.954 61 D HN 0.389 nan 8.370 nan 0.000 0.455 62 E N 0.379 120.595 120.200 0.026 0.000 2.072 62 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 62 E C 2.115 178.737 176.600 0.036 0.000 0.985 62 E CA 0.961 57.375 56.400 0.023 0.000 0.801 62 E CB -0.061 29.647 29.700 0.013 0.000 0.750 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.421 124.271 122.820 0.049 0.000 1.908 63 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 63 A C 1.917 179.581 177.584 0.133 0.000 1.181 63 A CA 1.578 53.659 52.037 0.074 0.000 0.627 63 A CB -0.416 18.621 19.000 0.062 0.000 0.818 63 A HN 0.167 nan 8.150 nan 0.000 0.445 64 E N -0.722 119.558 120.200 0.134 0.000 2.204 64 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 64 E C 2.051 178.771 176.600 0.199 0.000 0.989 64 E CA 1.081 57.609 56.400 0.213 0.000 0.824 64 E CB -0.067 29.717 29.700 0.140 0.000 0.756 64 E HN 0.659 nan 8.360 nan 0.000 0.477 65 K N 1.027 121.496 120.400 0.115 0.000 2.025 65 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 65 K C 2.107 178.768 176.600 0.101 0.000 1.049 65 K CA 0.759 57.095 56.287 0.083 0.000 0.933 65 K CB 0.010 32.533 32.500 0.039 0.000 0.714 65 K HN 0.080 nan 8.250 nan 0.000 0.438 66 L N 0.364 121.635 121.223 0.080 0.000 2.079 66 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 66 L C 2.480 179.504 176.870 0.256 0.000 1.081 66 L CA 1.003 55.867 54.840 0.040 0.000 0.752 66 L CB -0.520 41.452 42.059 -0.145 0.000 0.896 66 L HN 0.221 nan 8.230 nan 0.000 0.433 67 F N 1.491 121.536 119.950 0.158 0.000 2.102 67 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 67 F C 2.479 178.467 175.800 0.313 0.000 1.105 67 F CA 1.411 59.573 58.000 0.271 0.000 1.239 67 F CB -0.621 38.524 39.000 0.242 0.000 0.991 67 F HN 0.116 nan 8.300 nan 0.000 0.474 68 N N 0.584 119.418 118.700 0.223 0.000 2.061 68 N HA -0.225 4.515 4.740 -0.001 0.000 0.193 68 N C 1.859 177.447 175.510 0.131 0.000 1.030 68 N CA 1.787 54.933 53.050 0.160 0.000 0.856 68 N CB -0.634 37.905 38.487 0.087 0.000 1.023 68 N HN 0.522 nan 8.380 nan 0.000 0.424 69 Q N 0.309 120.187 119.800 0.129 0.000 2.084 69 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 69 Q C 1.147 177.221 176.000 0.123 0.000 0.978 69 Q CA 1.127 56.992 55.803 0.103 0.000 0.844 69 Q CB -0.004 28.783 28.738 0.083 0.000 0.898 69 Q HN 0.340 nan 8.270 nan 0.000 0.426 70 D N -0.230 120.293 120.400 0.205 0.000 2.144 70 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 70 D C 1.947 178.389 176.300 0.236 0.000 0.978 70 D CA 0.796 54.936 54.000 0.233 0.000 0.833 70 D CB -0.042 40.994 40.800 0.394 0.000 0.961 70 D HN 0.040 nan 8.370 nan 0.000 0.470 71 V N 0.946 120.953 119.914 0.155 0.000 2.358 71 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 71 V C 2.092 178.168 176.094 -0.030 0.000 1.047 71 V CA 1.678 63.948 62.300 -0.050 0.000 1.035 71 V CB -0.406 31.050 31.823 -0.613 0.000 0.658 71 V HN 0.071 nan 8.190 nan 0.000 0.452 72 D N 0.354 120.761 120.400 0.011 0.000 2.104 72 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 72 D C 2.133 178.437 176.300 0.007 0.000 0.994 72 D CA 1.673 55.684 54.000 0.018 0.000 0.830 72 D CB -0.166 40.660 40.800 0.042 0.000 0.959 72 D HN 0.368 nan 8.370 nan 0.000 0.452 73 A N 0.318 123.151 122.820 0.023 0.000 1.933 73 A HA 0.025 4.344 4.320 -0.001 0.000 0.218 73 A C 2.341 179.919 177.584 -0.010 0.000 1.175 73 A CA 2.210 54.251 52.037 0.006 0.000 0.628 73 A CB -1.000 18.008 19.000 0.012 0.000 0.814 73 A HN 0.315 nan 8.150 nan 0.000 0.444 74 A N -0.553 122.274 122.820 0.012 0.000 1.902 74 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 74 A C 2.236 179.796 177.584 -0.040 0.000 1.181 74 A CA 1.783 53.826 52.037 0.010 0.000 0.623 74 A CB -0.941 18.119 19.000 0.099 0.000 0.818 74 A HN 0.380 nan 8.150 nan 0.000 0.443 75 V N -0.028 119.851 119.914 -0.058 0.000 2.295 75 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 75 V C 2.635 178.634 176.094 -0.157 0.000 1.049 75 V CA 2.282 64.502 62.300 -0.133 0.000 1.024 75 V CB -0.808 30.957 31.823 -0.097 0.000 0.648 75 V HN 0.517 nan 8.190 nan 0.000 0.447 76 R N -0.004 120.442 120.500 -0.090 0.000 2.120 76 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 76 R C 2.432 178.685 176.300 -0.079 0.000 1.123 76 R CA 1.295 57.348 56.100 -0.078 0.000 0.975 76 R CB -0.715 29.560 30.300 -0.042 0.000 0.866 76 R HN 0.610 nan 8.270 nan 0.000 0.446 77 G N 1.034 109.792 108.800 -0.070 0.000 2.408 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 77 G C 1.422 176.276 174.900 -0.077 0.000 1.150 77 G CA 0.444 45.508 45.100 -0.060 0.000 0.776 77 G HN 0.153 nan 8.290 nan 0.000 0.542 78 I N 0.375 120.874 120.570 -0.117 0.000 2.179 78 I HA -0.137 4.032 4.170 -0.001 0.000 0.242 78 I C 2.610 178.635 176.117 -0.153 0.000 1.088 78 I CA 0.842 62.055 61.300 -0.145 0.000 1.357 78 I CB -0.136 37.706 38.000 -0.264 0.000 1.051 78 I HN 0.110 nan 8.210 nan 0.000 0.409 79 L N 0.460 121.566 121.223 -0.196 0.000 2.275 79 L HA -0.138 4.201 4.340 -0.001 0.000 0.215 79 L C 2.488 179.316 176.870 -0.070 0.000 1.119 79 L CA 0.972 55.725 54.840 -0.144 0.000 0.790 79 L CB -0.480 41.489 42.059 -0.149 0.000 0.919 79 L HN 0.365 nan 8.230 nan 0.000 0.443 80 R N -0.882 119.582 120.500 -0.061 0.000 2.312 80 R HA 0.056 4.395 4.340 -0.001 0.000 0.205 80 R C 0.860 177.145 176.300 -0.026 0.000 0.904 80 R CA -0.076 56.003 56.100 -0.036 0.000 1.052 80 R CB -0.116 30.165 30.300 -0.032 0.000 1.014 80 R HN 0.113 nan 8.270 nan 0.000 0.503 81 N N 0.853 119.535 118.700 -0.030 0.000 2.455 81 N HA 0.118 4.858 4.740 -0.001 0.000 0.280 81 N C 0.261 175.768 175.510 -0.005 0.000 1.055 81 N CA 0.304 53.344 53.050 -0.016 0.000 0.961 81 N CB 1.859 40.336 38.487 -0.017 0.000 1.121 81 N HN 0.255 nan 8.380 nan 0.000 0.476 82 A N 4.383 127.203 122.820 0.000 0.000 2.066 82 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 82 A C 1.792 179.384 177.584 0.013 0.000 1.157 82 A CA 1.118 53.159 52.037 0.006 0.000 0.670 82 A CB 0.010 19.012 19.000 0.004 0.000 0.804 82 A HN 0.789 nan 8.150 nan 0.000 0.453 83 K N -0.640 119.768 120.400 0.014 0.000 2.262 83 K HA 0.246 4.566 4.320 -0.001 0.000 0.200 83 K C 1.527 178.145 176.600 0.030 0.000 1.049 83 K CA 0.537 56.836 56.287 0.020 0.000 0.979 83 K CB -0.058 32.454 32.500 0.020 0.000 0.773 83 K HN 0.400 nan 8.250 nan 0.000 0.474 84 L N 0.921 122.161 121.223 0.028 0.000 2.168 84 L HA 0.006 4.345 4.340 -0.001 0.000 0.203 84 L C 2.527 179.441 176.870 0.074 0.000 1.078 84 L CA 0.697 55.564 54.840 0.045 0.000 0.780 84 L CB -0.248 41.825 42.059 0.022 0.000 0.939 84 L HN 0.087 nan 8.230 nan 0.000 0.451 85 K N 0.859 121.286 120.400 0.045 0.000 2.032 85 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 85 K C -0.555 176.114 176.600 0.114 0.000 1.048 85 K CA 1.683 58.009 56.287 0.065 0.000 0.927 85 K CB -0.791 31.724 32.500 0.024 0.000 0.712 85 K HN 0.170 nan 8.250 nan 0.000 0.441 86 P HA -0.113 nan 4.420 nan 0.000 0.218 86 P C 1.527 178.879 177.300 0.087 0.000 1.149 86 P CA 1.034 64.177 63.100 0.073 0.000 0.817 86 P CB -0.006 31.720 31.700 0.044 0.000 0.785 87 V N -0.705 119.267 119.914 0.097 0.000 2.307 87 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 87 V C 2.621 178.801 176.094 0.144 0.000 1.045 87 V CA 1.698 64.058 62.300 0.100 0.000 1.024 87 V CB -1.617 30.257 31.823 0.086 0.000 0.651 87 V HN -0.035 nan 8.190 nan 0.000 0.449 88 Y N 1.474 121.805 120.300 0.053 0.000 2.128 88 Y HA -0.290 4.258 4.550 -0.003 0.000 0.284 88 Y C 2.410 178.342 175.900 0.054 0.000 1.154 88 Y CA 2.178 60.313 58.100 0.058 0.000 1.149 88 Y CB -0.296 38.189 38.460 0.042 0.000 0.976 88 Y HN 0.303 nan 8.280 nan 0.000 0.505 89 D N -0.840 119.685 120.400 0.209 0.000 2.218 89 D HA -0.166 4.474 4.640 -0.001 0.000 0.204 89 D C 2.368 178.691 176.300 0.039 0.000 0.976 89 D CA 1.574 55.644 54.000 0.116 0.000 0.853 89 D CB -0.416 40.454 40.800 0.117 0.000 0.939 89 D HN 0.498 nan 8.370 nan 0.000 0.481 90 S N -0.674 115.053 115.700 0.045 0.000 2.489 90 S HA 0.011 4.480 4.470 -0.001 0.000 0.228 90 S C 1.001 175.633 174.600 0.054 0.000 0.995 90 S CA -0.065 58.162 58.200 0.045 0.000 0.934 90 S CB -0.097 63.134 63.200 0.051 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 3.035 124.263 121.223 0.009 0.000 2.379 91 L HA 0.394 4.733 4.340 -0.001 0.000 0.269 91 L C 0.511 177.339 176.870 -0.071 0.000 1.084 91 L CA -0.988 53.861 54.840 0.015 0.000 0.802 91 L CB 0.665 42.713 42.059 -0.018 0.000 1.175 91 L HN 0.362 nan 8.230 nan 0.000 0.448 92 D N 1.334 121.699 120.400 -0.058 0.000 2.384 92 D HA 0.064 4.703 4.640 -0.001 0.000 0.244 92 D C 0.762 176.964 176.300 -0.164 0.000 1.251 92 D CA -0.152 53.788 54.000 -0.100 0.000 0.961 92 D CB 1.323 42.060 40.800 -0.105 0.000 1.116 92 D HN 0.566 nan 8.370 nan 0.000 0.484 93 A N 0.453 123.191 122.820 -0.137 0.000 1.930 93 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 93 A C 2.360 179.840 177.584 -0.174 0.000 1.175 93 A CA 1.254 53.218 52.037 -0.121 0.000 0.627 93 A CB -0.781 18.197 19.000 -0.037 0.000 0.815 93 A HN 0.424 nan 8.150 nan 0.000 0.443 94 V N -0.032 119.706 119.914 -0.294 0.000 2.379 94 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 94 V C 2.560 178.316 176.094 -0.564 0.000 1.044 94 V CA 2.046 63.990 62.300 -0.592 0.000 1.036 94 V CB -0.780 30.546 31.823 -0.829 0.000 0.664 94 V HN 0.516 nan 8.190 nan 0.000 0.453 95 R N -0.236 120.009 120.500 -0.425 0.000 2.148 95 R HA -0.043 4.297 4.340 -0.001 0.000 0.223 95 R C 2.490 178.653 176.300 -0.228 0.000 1.088 95 R CA 0.863 56.749 56.100 -0.356 0.000 0.985 95 R CB -0.298 29.883 30.300 -0.198 0.000 0.880 95 R HN 0.476 nan 8.270 nan 0.000 0.451 96 R N 0.588 120.952 120.500 -0.228 0.000 2.091 96 R HA -0.106 4.233 4.340 -0.001 0.000 0.238 96 R C 2.334 178.598 176.300 -0.059 0.000 1.136 96 R CA 1.494 57.458 56.100 -0.227 0.000 0.959 96 R CB -0.379 29.634 30.300 -0.479 0.000 0.856 96 R HN 0.195 nan 8.270 nan 0.000 0.437 97 A N 1.182 123.938 122.820 -0.106 0.000 1.933 97 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 97 A C 2.363 179.872 177.584 -0.125 0.000 1.175 97 A CA 1.698 53.709 52.037 -0.044 0.000 0.628 97 A CB -0.600 18.456 19.000 0.093 0.000 0.814 97 A HN 0.413 nan 8.150 nan 0.000 0.444 98 A N -0.615 122.003 122.820 -0.337 0.000 1.902 98 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 98 A C 2.122 179.555 177.584 -0.252 0.000 1.181 98 A CA 1.733 53.447 52.037 -0.537 0.000 0.623 98 A CB -0.562 17.567 19.000 -1.451 0.000 0.818 98 A HN 0.639 nan 8.150 nan 0.000 0.443 99 L N -0.027 121.196 121.223 0.000 0.000 2.056 99 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 99 L C 2.212 179.165 176.870 0.138 0.000 1.078 99 L CA 1.608 56.606 54.840 0.264 0.000 0.749 99 L CB -0.416 41.850 42.059 0.344 0.000 0.901 99 L HN 0.439 nan 8.230 nan 0.000 0.433 100 I N -0.316 120.326 120.570 0.120 0.000 2.226 100 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 100 I C 2.378 178.544 176.117 0.082 0.000 1.100 100 I CA 1.362 62.716 61.300 0.091 0.000 1.374 100 I CB -0.652 37.386 38.000 0.064 0.000 1.057 100 I HN 0.439 nan 8.210 nan 0.000 0.413 101 N N 1.491 120.216 118.700 0.042 0.000 2.069 101 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 101 N C 1.956 177.541 175.510 0.125 0.000 1.031 101 N CA 1.877 54.968 53.050 0.068 0.000 0.852 101 N CB -0.134 38.382 38.487 0.049 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N -0.071 119.555 119.600 0.044 0.000 2.117 102 M HA -0.136 4.343 4.480 -0.001 0.000 0.262 102 M C 2.228 178.488 176.300 -0.067 0.000 1.065 102 M CA 1.123 56.357 55.300 -0.109 0.000 1.114 102 M CB -0.193 32.231 32.600 -0.294 0.000 1.361 102 M HN -0.041 nan 8.290 nan 0.000 0.408 103 V N -0.230 119.685 119.914 0.003 0.000 2.427 103 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 103 V C 2.098 178.232 176.094 0.066 0.000 1.051 103 V CA 1.738 64.045 62.300 0.012 0.000 1.048 103 V CB -0.757 31.078 31.823 0.020 0.000 0.666 103 V HN 0.363 nan 8.190 nan 0.000 0.456 104 F N 0.634 120.578 119.950 -0.009 0.000 2.126 104 F HA -0.245 4.281 4.527 -0.002 0.000 0.299 104 F C 2.558 178.381 175.800 0.039 0.000 1.096 104 F CA 2.399 60.414 58.000 0.025 0.000 1.255 104 F CB -0.117 38.916 39.000 0.054 0.000 0.997 104 F HN 0.138 nan 8.300 nan 0.000 0.479 105 Q N -0.408 119.553 119.800 0.269 0.000 2.062 105 Q HA -0.104 4.235 4.340 -0.001 0.000 0.196 105 Q C 1.703 177.749 176.000 0.076 0.000 0.967 105 Q CA 1.555 57.483 55.803 0.207 0.000 0.832 105 Q CB 0.035 28.928 28.738 0.258 0.000 0.899 105 Q HN 0.478 nan 8.270 nan 0.000 0.442 106 M N -0.617 118.990 119.600 0.010 0.000 2.313 106 M HA 0.297 4.776 4.480 -0.001 0.000 0.273 106 M C 0.355 176.644 176.300 -0.020 0.000 1.049 106 M CA 0.357 55.656 55.300 -0.002 0.000 1.004 106 M CB 1.827 34.405 32.600 -0.036 0.000 1.461 106 M HN 0.267 nan 8.290 nan 0.000 0.514 107 G N 1.780 110.556 108.800 -0.041 0.000 2.781 107 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.683 107 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.683 107 G C 0.102 174.982 174.900 -0.033 0.000 1.390 107 G CA 0.025 45.096 45.100 -0.048 0.000 0.850 107 G HN 0.525 nan 8.290 nan 0.000 0.557 108 E N -0.752 119.429 120.200 -0.031 0.000 2.106 108 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 108 E C 2.335 178.931 176.600 -0.006 0.000 0.984 108 E CA 1.980 58.367 56.400 -0.022 0.000 0.806 108 E CB -0.280 29.405 29.700 -0.026 0.000 0.750 108 E HN 0.585 nan 8.360 nan 0.000 0.458 109 T N 0.126 114.678 114.554 -0.003 0.000 2.746 109 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 109 T C 1.744 176.466 174.700 0.037 0.000 1.039 109 T CA 1.203 63.309 62.100 0.011 0.000 1.142 109 T CB -0.566 68.303 68.868 0.003 0.000 0.866 109 T HN 0.427 nan 8.240 nan 0.000 0.444 110 G N 1.077 109.903 108.800 0.043 0.000 2.421 110 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.216 110 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.216 110 G C 1.690 176.695 174.900 0.175 0.000 1.171 110 G CA 0.876 46.035 45.100 0.098 0.000 0.775 110 G HN 0.442 nan 8.290 nan 0.000 0.543 111 V N 1.574 121.523 119.914 0.057 0.000 2.358 111 V HA -0.058 4.061 4.120 -0.001 0.000 0.246 111 V C 3.283 179.444 176.094 0.111 0.000 1.047 111 V CA 1.723 64.020 62.300 -0.005 0.000 1.035 111 V CB -0.816 30.927 31.823 -0.134 0.000 0.658 111 V HN 0.449 nan 8.190 nan 0.000 0.452 112 A N 0.700 123.565 122.820 0.074 0.000 2.131 112 A HA -0.085 4.235 4.320 -0.001 0.000 0.220 112 A C 2.239 179.880 177.584 0.095 0.000 1.158 112 A CA 1.647 53.725 52.037 0.069 0.000 0.665 112 A CB -0.879 18.143 19.000 0.036 0.000 0.795 112 A HN 0.564 nan 8.150 nan 0.000 0.460 113 G N -2.068 106.815 108.800 0.137 0.000 2.650 113 G HA2 0.120 4.079 3.960 -0.001 0.000 0.214 113 G HA3 0.120 4.079 3.960 -0.001 0.000 0.214 113 G C 0.387 175.324 174.900 0.061 0.000 1.136 113 G CA -0.024 45.125 45.100 0.082 0.000 0.789 113 G HN 0.383 nan 8.290 nan 0.000 0.536 114 F N 2.186 122.118 119.950 -0.030 0.000 2.833 114 F HA 0.230 4.756 4.527 -0.003 0.000 0.327 114 F C 2.008 177.789 175.800 -0.031 0.000 1.184 114 F CA -0.324 57.659 58.000 -0.029 0.000 1.328 114 F CB -0.378 38.591 39.000 -0.053 0.000 1.440 114 F HN -0.072 nan 8.300 nan 0.000 0.569 115 T N -0.517 114.081 114.554 0.074 0.000 2.653 115 T HA -0.257 4.092 4.350 -0.001 0.000 0.268 115 T C 2.043 176.761 174.700 0.030 0.000 1.035 115 T CA 1.824 63.948 62.100 0.040 0.000 1.154 115 T CB -0.074 68.799 68.868 0.008 0.000 0.862 115 T HN 0.337 nan 8.240 nan 0.000 0.441 116 N N 0.815 119.528 118.700 0.020 0.000 2.142 116 N HA -0.003 4.736 4.740 -0.001 0.000 0.186 116 N C 2.222 177.744 175.510 0.019 0.000 1.023 116 N CA 1.016 54.072 53.050 0.010 0.000 0.852 116 N CB -0.482 38.004 38.487 -0.002 0.000 0.998 116 N HN 0.305 nan 8.380 nan 0.000 0.424 117 S N 1.403 117.140 115.700 0.061 0.000 2.368 117 S HA 0.034 4.503 4.470 -0.001 0.000 0.224 117 S C 2.160 176.748 174.600 -0.021 0.000 1.029 117 S CA 0.592 58.819 58.200 0.046 0.000 0.988 117 S CB -0.268 63.015 63.200 0.138 0.000 0.838 117 S HN 0.241 nan 8.310 nan 0.000 0.462 118 L N 1.149 122.373 121.223 0.002 0.000 2.046 118 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 118 L C 2.773 179.625 176.870 -0.029 0.000 1.077 118 L CA 1.354 56.179 54.840 -0.024 0.000 0.747 118 L CB -0.497 41.569 42.059 0.011 0.000 0.896 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 R N 0.467 120.954 120.500 -0.022 0.000 2.081 119 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 119 R C 2.331 178.592 176.300 -0.065 0.000 1.131 119 R CA 1.498 57.577 56.100 -0.035 0.000 0.960 119 R CB -0.158 30.125 30.300 -0.027 0.000 0.856 119 R HN 0.271 nan 8.270 nan 0.000 0.436 120 M N 0.500 120.059 119.600 -0.068 0.000 2.159 120 M HA -0.163 4.316 4.480 -0.001 0.000 0.263 120 M C 2.202 178.405 176.300 -0.161 0.000 1.063 120 M CA 1.506 56.742 55.300 -0.105 0.000 1.110 120 M CB -0.144 32.413 32.600 -0.072 0.000 1.374 120 M HN 0.191 nan 8.290 nan 0.000 0.411 121 L N -0.520 120.638 121.223 -0.109 0.000 2.056 121 L HA -0.227 4.112 4.340 -0.001 0.000 0.207 121 L C 2.606 179.412 176.870 -0.106 0.000 1.078 121 L CA 1.373 56.176 54.840 -0.061 0.000 0.749 121 L CB -0.639 41.403 42.059 -0.029 0.000 0.901 121 L HN 0.369 nan 8.230 nan 0.000 0.433 122 Q N -0.186 119.568 119.800 -0.075 0.000 2.170 122 Q HA -0.244 4.096 4.340 -0.001 0.000 0.203 122 Q C 2.070 177.992 176.000 -0.130 0.000 0.976 122 Q CA 1.435 57.202 55.803 -0.060 0.000 0.858 122 Q CB 0.108 28.826 28.738 -0.034 0.000 0.907 122 Q HN 0.525 nan 8.270 nan 0.000 0.433 123 Q N -0.281 119.407 119.800 -0.187 0.000 2.451 123 Q HA -0.002 4.337 4.340 -0.001 0.000 0.206 123 Q C -0.397 175.374 176.000 -0.383 0.000 0.947 123 Q CA 0.253 55.925 55.803 -0.219 0.000 0.937 123 Q CB 0.461 29.095 28.738 -0.174 0.000 1.025 123 Q HN 0.185 nan 8.270 nan 0.000 0.511 124 K N 0.443 120.451 120.400 -0.652 0.000 3.117 124 K HA -0.188 4.131 4.320 -0.001 0.000 0.269 124 K C -0.804 175.006 176.600 -1.317 0.000 1.098 124 K CA 0.522 55.961 56.287 -1.414 0.000 0.785 124 K CB -1.321 30.648 32.500 -0.884 0.000 1.242 124 K HN 0.278 nan 8.250 nan 0.000 0.491 125 R N 0.320 120.357 120.500 -0.771 0.000 2.870 125 R HA 0.090 4.430 4.340 -0.001 0.000 0.254 125 R C 0.663 176.821 176.300 -0.237 0.000 1.392 125 R CA -0.230 55.613 56.100 -0.429 0.000 1.322 125 R CB -0.141 30.022 30.300 -0.230 0.000 1.205 125 R HN 0.298 nan 8.270 nan 0.000 0.597 126 W N 0.799 122.100 121.300 0.001 0.000 2.379 126 W HA -0.119 4.541 4.660 0.000 0.000 0.307 126 W C 1.310 177.841 176.519 0.020 0.000 1.200 126 W CA 0.175 57.529 57.345 0.015 0.000 1.297 126 W CB 0.071 29.549 29.460 0.029 0.000 1.140 126 W HN 0.375 nan 8.180 nan 0.000 0.507 127 D N 0.421 120.953 120.400 0.220 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 127 D C 1.759 178.108 176.300 0.083 0.000 0.982 127 D CA 1.450 55.529 54.000 0.132 0.000 0.828 127 D CB -0.451 40.403 40.800 0.090 0.000 0.967 127 D HN 0.299 nan 8.370 nan 0.000 0.464 128 E N 0.585 120.813 120.200 0.047 0.000 2.106 128 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 128 E C 2.088 178.706 176.600 0.029 0.000 0.984 128 E CA 0.923 57.334 56.400 0.018 0.000 0.806 128 E CB -0.045 29.645 29.700 -0.016 0.000 0.750 128 E HN 0.189 nan 8.360 nan 0.000 0.458 129 A N 1.967 124.814 122.820 0.044 0.000 1.902 129 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 129 A C 1.665 179.297 177.584 0.081 0.000 1.181 129 A CA 1.137 53.202 52.037 0.046 0.000 0.623 129 A CB -0.666 18.363 19.000 0.048 0.000 0.818 129 A HN 0.289 nan 8.150 nan 0.000 0.443 133 L N 1.798 123.130 121.223 0.182 0.000 2.131 133 L HA 0.025 4.364 4.340 -0.001 0.000 0.210 133 L C 2.434 179.518 176.870 0.358 0.000 1.092 133 L CA 1.805 56.870 54.840 0.376 0.000 0.759 133 L CB -0.259 42.034 42.059 0.390 0.000 0.903 133 L HN 0.249 nan 8.230 nan 0.000 0.435 134 A N -0.557 122.290 122.820 0.045 0.000 2.167 134 A HA -0.069 4.251 4.320 -0.001 0.000 0.214 134 A C 1.248 178.697 177.584 -0.224 0.000 1.151 134 A CA 0.529 52.350 52.037 -0.361 0.000 0.735 134 A CB -0.203 18.330 19.000 -0.777 0.000 0.802 134 A HN 0.249 nan 8.150 nan 0.000 0.467 135 K N 1.862 122.245 120.400 -0.028 0.000 2.502 135 K HA 0.245 4.565 4.320 -0.001 0.000 0.244 135 K C -0.621 176.024 176.600 0.076 0.000 1.249 135 K CA 0.202 56.495 56.287 0.009 0.000 1.193 135 K CB -0.141 32.355 32.500 -0.007 0.000 1.674 135 K HN 0.480 nan 8.250 nan 0.000 0.302 136 S N -1.119 114.681 115.700 0.166 0.000 2.550 136 S HA 0.273 4.743 4.470 -0.001 0.000 0.270 136 S C 0.534 175.293 174.600 0.266 0.000 1.145 136 S CA -1.166 57.167 58.200 0.223 0.000 0.852 136 S CB 2.025 65.511 63.200 0.476 0.000 1.119 136 S HN 0.480 nan 8.310 nan 0.000 0.465 137 R N 0.072 120.702 120.500 0.217 0.000 2.091 137 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 137 R C 1.857 178.338 176.300 0.302 0.000 1.136 137 R CA 2.266 58.492 56.100 0.210 0.000 0.959 137 R CB -0.506 29.892 30.300 0.165 0.000 0.856 137 R HN 0.804 nan 8.270 nan 0.000 0.437 138 W N 0.688 122.121 121.300 0.221 0.000 2.302 138 W HA -0.334 4.325 4.660 -0.000 0.000 0.320 138 W C 1.934 178.581 176.519 0.213 0.000 1.241 138 W CA 2.084 59.572 57.345 0.239 0.000 1.264 138 W CB -1.121 28.552 29.460 0.354 0.000 1.154 138 W HN 0.232 nan 8.180 nan 0.000 0.483 139 Y N 1.646 121.929 120.300 -0.028 0.000 2.181 139 Y HA -0.247 4.303 4.550 -0.001 0.000 0.288 139 Y C 2.386 178.200 175.900 -0.144 0.000 1.146 139 Y CA 2.596 60.523 58.100 -0.288 0.000 1.164 139 Y CB -0.883 37.506 38.460 -0.119 0.000 0.982 139 Y HN -0.020 nan 8.280 nan 0.000 0.515 140 N N -0.321 118.433 118.700 0.089 0.000 2.331 140 N HA -0.140 4.600 4.740 -0.001 0.000 0.180 140 N C 1.492 176.964 175.510 -0.063 0.000 1.019 140 N CA 1.110 54.167 53.050 0.011 0.000 0.881 140 N CB -0.040 38.510 38.487 0.105 0.000 0.972 140 N HN 0.518 nan 8.380 nan 0.000 0.435 141 Q N -0.210 119.572 119.800 -0.030 0.000 2.204 141 Q HA 0.037 4.376 4.340 -0.001 0.000 0.198 141 Q C 0.657 176.611 176.000 -0.076 0.000 0.946 141 Q CA 0.863 56.652 55.803 -0.023 0.000 0.859 141 Q CB 0.053 28.819 28.738 0.048 0.000 0.946 141 Q HN 0.371 nan 8.270 nan 0.000 0.474 142 T N -1.792 112.676 114.554 -0.144 0.000 3.401 142 T HA 0.346 4.695 4.350 -0.001 0.000 0.341 142 T C -2.453 172.026 174.700 -0.369 0.000 1.674 142 T CA -1.690 60.301 62.100 -0.181 0.000 1.600 142 T CB 1.385 70.214 68.868 -0.065 0.000 0.974 142 T HN -0.145 nan 8.240 nan 0.000 0.672 143 P HA -0.036 nan 4.420 nan 0.000 0.216 143 P C 1.408 178.440 177.300 -0.447 0.000 1.153 143 P CA 0.933 63.636 63.100 -0.661 0.000 0.844 143 P CB 0.192 31.549 31.700 -0.572 0.000 0.787 144 N N -0.450 118.087 118.700 -0.272 0.000 2.142 144 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 144 N C 1.919 177.330 175.510 -0.165 0.000 1.023 144 N CA 0.909 53.846 53.050 -0.187 0.000 0.852 144 N CB -0.679 37.729 38.487 -0.131 0.000 0.998 144 N HN 0.115 nan 8.380 nan 0.000 0.424 145 R N 0.874 121.290 120.500 -0.140 0.000 2.066 145 R HA 0.006 4.345 4.340 -0.001 0.000 0.232 145 R C 1.981 178.230 176.300 -0.085 0.000 1.131 145 R CA 1.314 57.382 56.100 -0.054 0.000 0.955 145 R CB -0.248 30.076 30.300 0.039 0.000 0.851 145 R HN 0.170 nan 8.270 nan 0.000 0.432 146 A N 1.467 124.077 122.820 -0.349 0.000 1.908 146 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 146 A C 2.113 179.564 177.584 -0.222 0.000 1.181 146 A CA 1.813 53.442 52.037 -0.680 0.000 0.627 146 A CB -0.516 17.686 19.000 -1.330 0.000 0.818 146 A HN 0.399 nan 8.150 nan 0.000 0.445 147 K N -0.464 119.849 120.400 -0.145 0.000 2.063 147 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 147 K C 2.286 178.884 176.600 -0.004 0.000 1.048 147 K CA 1.510 57.795 56.287 -0.002 0.000 0.928 147 K CB -0.184 32.298 32.500 -0.030 0.000 0.713 147 K HN 0.462 nan 8.250 nan 0.000 0.442 148 R N 0.007 120.468 120.500 -0.066 0.000 2.081 148 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 148 R C 2.296 178.645 176.300 0.081 0.000 1.131 148 R CA 1.500 57.526 56.100 -0.123 0.000 0.960 148 R CB -0.290 29.770 30.300 -0.399 0.000 0.856 148 R HN 0.085 nan 8.270 nan 0.000 0.436 149 V N 1.246 121.274 119.914 0.189 0.000 2.323 149 V HA -0.197 3.922 4.120 -0.001 0.000 0.244 149 V C 2.259 178.495 176.094 0.236 0.000 1.041 149 V CA 1.552 64.004 62.300 0.253 0.000 1.025 149 V CB -0.335 31.764 31.823 0.459 0.000 0.656 149 V HN 0.250 nan 8.190 nan 0.000 0.451 150 I N 0.158 120.931 120.570 0.339 0.000 2.226 150 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 150 I C 2.525 178.780 176.117 0.230 0.000 1.100 150 I CA 1.866 63.392 61.300 0.376 0.000 1.374 150 I CB -0.601 37.572 38.000 0.289 0.000 1.057 150 I HN 0.310 nan 8.210 nan 0.000 0.413 151 T N -0.076 114.552 114.554 0.125 0.000 2.833 151 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 151 T C 1.863 176.567 174.700 0.007 0.000 1.054 151 T CA 1.912 64.047 62.100 0.060 0.000 1.135 151 T CB -0.317 68.566 68.868 0.024 0.000 0.869 151 T HN 0.398 nan 8.240 nan 0.000 0.466 152 T N 1.600 116.142 114.554 -0.020 0.000 2.777 152 T HA -0.008 4.341 4.350 -0.001 0.000 0.266 152 T C 1.546 176.089 174.700 -0.262 0.000 1.040 152 T CA 0.894 62.888 62.100 -0.177 0.000 1.141 152 T CB -0.440 68.300 68.868 -0.213 0.000 0.868 152 T HN 0.259 nan 8.240 nan 0.000 0.444 153 F N 1.365 121.252 119.950 -0.106 0.000 2.134 153 F HA 0.076 4.603 4.527 -0.001 0.000 0.299 153 F C 2.584 178.242 175.800 -0.238 0.000 1.097 153 F CA 0.656 58.562 58.000 -0.156 0.000 1.264 153 F CB -0.422 38.595 39.000 0.029 0.000 1.001 153 F HN -0.021 nan 8.300 nan 0.000 0.479 154 R N -0.226 120.332 120.500 0.097 0.000 2.075 154 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 154 R C 2.109 178.331 176.300 -0.130 0.000 1.126 154 R CA 2.038 58.174 56.100 0.059 0.000 0.963 154 R CB -0.326 30.036 30.300 0.103 0.000 0.858 154 R HN 0.427 nan 8.270 nan 0.000 0.435 155 T N -4.896 109.552 114.554 -0.177 0.000 3.023 155 T HA 0.195 4.544 4.350 -0.001 0.000 0.249 155 T C 1.270 175.786 174.700 -0.306 0.000 1.050 155 T CA 0.539 62.525 62.100 -0.190 0.000 1.088 155 T CB 0.760 69.563 68.868 -0.108 0.000 0.946 155 T HN 0.357 nan 8.240 nan 0.000 0.480 156 G N 1.841 110.396 108.800 -0.408 0.000 2.153 156 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.252 156 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.252 156 G C 0.236 174.891 174.900 -0.407 0.000 0.994 156 G CA 0.819 45.643 45.100 -0.459 0.000 0.698 156 G HN 1.260 nan 8.290 nan 0.000 0.521 157 T N -4.621 109.722 114.554 -0.352 0.000 2.888 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 157 T C 0.414 174.928 174.700 -0.309 0.000 1.063 157 T CA -0.482 61.438 62.100 -0.300 0.000 1.010 157 T CB 1.329 70.132 68.868 -0.108 0.000 1.214 157 T HN 0.295 nan 8.240 nan 0.000 0.533 158 W N 0.241 121.539 121.300 -0.005 0.000 3.400 158 W HA 0.249 4.909 4.660 -0.001 0.000 0.347 158 W C 0.906 177.482 176.519 0.096 0.000 1.218 158 W CA -0.570 56.806 57.345 0.053 0.000 1.837 158 W CB 0.010 29.484 29.460 0.023 0.000 1.067 158 W HN 0.723 nan 8.180 nan 0.000 0.701 159 D N 0.900 121.421 120.400 0.202 0.000 2.158 159 D HA -0.217 4.422 4.640 -0.001 0.000 0.197 159 D C 2.218 178.582 176.300 0.106 0.000 0.995 159 D CA 1.738 55.816 54.000 0.130 0.000 0.846 159 D CB -0.506 40.328 40.800 0.057 0.000 0.941 159 D HN 0.192 nan 8.370 nan 0.000 0.456 160 A N -0.793 122.083 122.820 0.092 0.000 2.168 160 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 160 A C 1.303 178.765 177.584 -0.204 0.000 1.152 160 A CA 0.767 52.760 52.037 -0.074 0.000 0.716 160 A CB -0.465 18.443 19.000 -0.152 0.000 0.794 160 A HN 0.285 nan 8.150 nan 0.000 0.465 161 Y N -1.390 118.973 120.300 0.104 0.000 2.444 161 Y HA 0.165 4.714 4.550 -0.001 0.000 0.249 161 Y C 1.964 177.889 175.900 0.042 0.000 1.134 161 Y CA 0.125 58.273 58.100 0.080 0.000 1.261 161 Y CB 0.579 39.111 38.460 0.120 0.000 1.143 161 Y HN 0.016 nan 8.280 nan 0.000 0.523 162 K N 0.249 120.751 120.400 0.170 0.000 2.167 162 K HA 0.012 4.332 4.320 -0.001 0.000 0.203 162 K C 0.609 177.241 176.600 0.053 0.000 1.052 162 K CA 0.703 57.052 56.287 0.104 0.000 0.956 162 K CB -0.212 32.350 32.500 0.104 0.000 0.735 162 K HN 0.231 nan 8.250 nan 0.000 0.451 163 N N 0.724 119.445 118.700 0.035 0.000 2.362 163 N HA 0.042 4.781 4.740 -0.001 0.000 0.204 163 N C -0.268 175.246 175.510 0.007 0.000 1.166 163 N CA 0.212 53.270 53.050 0.013 0.000 0.831 163 N CB 0.102 38.590 38.487 0.002 0.000 1.008 163 N HN -0.012 nan 8.380 nan 0.000 0.472 164 L N 0.000 121.236 121.223 0.021 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.019 0.000 0.813 164 L CB 0.000 42.074 42.059 0.024 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502