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 1gpc_1_A DATA FIRST_RESID 22 DATA SEQUENCE GFSSEDKGEW KLKLDNAGNG QAVIRFLPSK NDEQAPFAIL VNHGFKKNGK DATA SEQUENCE WYIETCSSTH GDYDSCPVCQ YISKNDLYNT DNKEYSLVKR KTSYWANILV DATA SEQUENCE VKDPAAPENE GKVFKYRFGK KIWDKINAMI AVDVEMGETP VDVTCPWEGA DATA SEQUENCE NFVLKVKQVS GFSNYDESKF LNQSAIPNID DESFQKELFE QMVDLSEMTS DATA SEQUENCE KDKFKSFEEL NTKFGQVM 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 22 G C 0.000 175.104 174.900 0.340 0.000 0.946 22 G CA 0.000 45.207 45.100 0.179 0.000 0.502 23 F N -0.976 118.957 119.950 -0.030 0.000 4.402 23 F HA 0.086 nan 4.527 nan 0.000 0.326 23 F C -1.575 174.208 175.800 -0.029 0.000 0.942 23 F CA -1.846 56.135 58.000 -0.031 0.000 0.803 23 F CB -0.690 38.295 39.000 -0.026 0.000 1.893 23 F HN -0.150 8.339 8.300 0.315 0.000 0.482 24 S N 2.361 117.635 115.700 -0.711 0.000 3.799 24 S HA -0.155 nan 4.470 nan 0.000 0.454 24 S C 1.048 175.355 174.600 -0.489 0.000 1.130 24 S CA 1.038 58.867 58.200 -0.619 0.000 0.966 24 S CB 0.415 63.202 63.200 -0.687 0.000 0.680 24 S HN 0.044 8.056 8.310 -0.496 0.000 0.496 25 S N 5.217 120.766 115.700 -0.251 0.000 2.539 25 S HA -0.014 nan 4.470 nan 0.000 0.226 25 S C 1.535 176.112 174.600 -0.039 0.000 1.054 25 S CA 0.695 58.815 58.200 -0.133 0.000 0.910 25 S CB 0.723 63.876 63.200 -0.078 0.000 0.818 25 S HN 0.322 8.499 8.310 -0.221 0.000 0.490 26 E N 3.382 123.554 120.200 -0.047 0.000 2.108 26 E HA -0.299 nan 4.350 nan 0.000 0.203 26 E C 1.802 178.533 176.600 0.219 0.000 1.022 26 E CA 2.720 59.174 56.400 0.090 0.000 0.823 26 E CB -1.350 28.379 29.700 0.049 0.000 0.744 26 E HN 0.710 8.996 8.360 -0.123 0.000 0.456 27 D N -1.634 118.817 120.400 0.085 0.000 2.221 27 D HA -0.210 nan 4.640 nan 0.000 0.204 27 D C 1.028 177.366 176.300 0.064 0.000 0.982 27 D CA 2.175 56.215 54.000 0.067 0.000 0.857 27 D CB -1.022 39.777 40.800 -0.001 0.000 0.934 27 D HN 0.364 8.721 8.370 0.005 0.016 0.475 28 K N -2.368 118.070 120.400 0.063 0.000 2.410 28 K HA 0.131 nan 4.320 nan 0.000 0.200 28 K C -0.327 176.336 176.600 0.105 0.000 1.023 28 K CA -0.622 55.697 56.287 0.053 0.000 1.149 28 K CB -0.088 32.425 32.500 0.022 0.000 0.859 28 K HN -0.408 7.722 8.250 0.054 0.152 0.514 29 G N -1.283 107.639 108.800 0.203 0.000 2.137 29 G HA2 -0.400 nan 3.960 nan 0.000 0.237 29 G HA3 -0.400 nan 3.960 nan 0.000 0.237 29 G C -1.768 173.381 174.900 0.415 0.000 1.002 29 G CA 0.176 45.450 45.100 0.291 0.000 0.702 29 G HN -0.109 8.127 8.290 0.231 0.193 0.515 30 E N -0.346 120.078 120.200 0.374 0.000 2.185 30 E HA 0.407 nan 4.350 nan 0.000 0.261 30 E C -1.768 174.978 176.600 0.242 0.000 0.879 30 E CA -2.508 54.111 56.400 0.364 0.000 0.756 30 E CB 2.252 32.125 29.700 0.287 0.000 1.152 30 E HN -0.847 7.661 8.360 0.293 0.028 0.416 31 W N 8.543 129.856 121.300 0.021 0.000 2.438 31 W HA 0.131 nan 4.660 nan 0.000 0.324 31 W C -1.919 174.591 176.519 -0.015 0.000 1.119 31 W CA -0.466 56.713 57.345 -0.277 0.000 1.221 31 W CB 2.239 31.356 29.460 -0.572 0.000 1.253 31 W HN 0.287 8.787 8.180 0.533 0.000 0.555 32 K N 5.261 125.124 120.400 -0.896 0.000 2.501 32 K HA 0.158 nan 4.320 nan 0.000 0.252 32 K C -1.681 174.176 176.600 -1.239 0.000 0.934 32 K CA -1.968 53.880 56.287 -0.732 0.000 0.797 32 K CB 3.139 35.441 32.500 -0.329 0.000 1.270 32 K HN -0.485 7.179 8.250 -1.244 -0.160 0.431 33 L N 2.909 123.560 121.223 -0.952 0.000 2.477 33 L HA -0.059 nan 4.340 nan 0.000 0.272 33 L C -0.290 176.371 176.870 -0.348 0.000 1.157 33 L CA 0.422 54.861 54.840 -0.667 0.000 0.889 33 L CB 0.353 42.296 42.059 -0.193 0.000 1.158 33 L HN 0.200 8.105 8.230 -0.542 0.000 0.473 34 K N 6.968 127.196 120.400 -0.287 0.000 2.349 34 K HA 0.080 nan 4.320 nan 0.000 0.288 34 K C -0.877 175.670 176.600 -0.088 0.000 1.058 34 K CA -0.164 56.028 56.287 -0.159 0.000 0.953 34 K CB 0.331 32.760 32.500 -0.119 0.000 0.997 34 K HN 0.104 8.167 8.250 -0.312 0.000 0.477 35 L N 4.029 125.210 121.223 -0.069 0.000 2.360 35 L HA 0.441 nan 4.340 nan 0.000 0.271 35 L C -0.033 176.816 176.870 -0.036 0.000 1.057 35 L CA -1.376 53.437 54.840 -0.046 0.000 0.803 35 L CB 1.008 43.041 42.059 -0.042 0.000 1.207 35 L HN 0.091 8.276 8.230 -0.074 0.000 0.445 36 D N 1.216 121.598 120.400 -0.030 0.000 2.529 36 D HA 0.167 nan 4.640 nan 0.000 0.273 36 D C 0.555 176.841 176.300 -0.024 0.000 1.197 36 D CA -1.385 52.601 54.000 -0.024 0.000 1.070 36 D CB 0.437 41.225 40.800 -0.019 0.000 1.134 36 D HN 0.614 8.853 8.370 -0.031 0.112 0.590 37 N N -0.642 118.046 118.700 -0.020 0.000 2.069 37 N HA -0.321 nan 4.740 nan 0.000 0.196 37 N C 0.506 176.002 175.510 -0.024 0.000 1.024 37 N CA 2.754 55.792 53.050 -0.020 0.000 0.869 37 N CB -0.839 37.639 38.487 -0.016 0.000 1.035 37 N HN 0.351 8.720 8.380 -0.017 0.000 0.434 38 A N -2.445 120.360 122.820 -0.024 0.000 2.310 38 A HA 0.067 nan 4.320 nan 0.000 0.230 38 A C -0.141 177.422 177.584 -0.034 0.000 1.294 38 A CA -0.449 51.571 52.037 -0.027 0.000 0.898 38 A CB -0.788 18.198 19.000 -0.024 0.000 0.917 38 A HN -0.223 8.002 8.150 -0.022 -0.088 0.491 39 G N -1.356 107.422 108.800 -0.036 0.000 2.196 39 G HA2 -0.475 nan 3.960 nan 0.000 0.268 39 G HA3 -0.475 nan 3.960 nan 0.000 0.268 39 G C -0.497 174.374 174.900 -0.049 0.000 0.975 39 G CA 0.717 45.791 45.100 -0.044 0.000 0.648 39 G HN 0.332 8.411 8.290 -0.033 0.191 0.538 40 N N 0.055 118.730 118.700 -0.043 0.000 2.463 40 N HA 0.382 nan 4.740 nan 0.000 0.270 40 N C -1.566 173.922 175.510 -0.037 0.000 1.205 40 N CA 0.971 53.995 53.050 -0.044 0.000 0.974 40 N CB 2.370 40.835 38.487 -0.036 0.000 1.197 40 N HN -0.492 7.980 8.380 -0.036 -0.114 0.504 41 G N -2.670 106.110 108.800 -0.034 0.000 2.547 41 G HA2 0.429 nan 3.960 nan 0.000 0.291 41 G HA3 0.429 nan 3.960 nan 0.000 0.291 41 G C -3.368 171.527 174.900 -0.008 0.000 1.471 41 G CA 0.555 45.644 45.100 -0.020 0.000 0.798 41 G HN 0.178 8.444 8.290 -0.040 0.000 0.504 42 Q N -2.737 117.068 119.800 0.007 0.000 2.522 42 Q HA 0.910 nan 4.340 nan 0.000 0.285 42 Q C -2.696 173.324 176.000 0.033 0.000 0.982 42 Q CA -1.232 54.574 55.803 0.005 0.000 0.805 42 Q CB 3.976 32.701 28.738 -0.022 0.000 1.457 42 Q HN 0.342 8.619 8.270 0.012 0.000 0.394 43 A N -2.756 120.070 122.820 0.010 0.000 2.515 43 A HA 0.731 nan 4.320 nan 0.000 0.292 43 A C -2.874 174.659 177.584 -0.085 0.000 1.065 43 A CA 0.081 52.128 52.037 0.016 0.000 0.641 43 A CB 3.320 22.420 19.000 0.167 0.000 1.306 43 A HN 0.263 8.391 8.150 -0.038 0.000 0.441 44 V N -0.891 118.953 119.914 -0.116 0.000 2.447 44 V HA 0.739 nan 4.120 nan 0.000 0.292 44 V C -1.205 174.753 176.094 -0.228 0.000 1.021 44 V CA -0.550 61.653 62.300 -0.161 0.000 0.850 44 V CB 1.026 32.781 31.823 -0.113 0.000 1.005 44 V HN 0.443 8.576 8.190 -0.096 0.000 0.426 45 I N 2.094 122.491 120.570 -0.288 0.000 3.170 45 I HA 1.075 nan 4.170 nan 0.000 0.312 45 I C -2.666 173.251 176.117 -0.333 0.000 1.085 45 I CA -2.859 58.183 61.300 -0.430 0.000 0.999 45 I CB 4.299 41.878 38.000 -0.703 0.000 1.233 45 I HN 0.320 8.390 8.210 -0.234 0.000 0.467 46 R N -0.165 120.126 120.500 -0.349 0.000 2.514 46 R HA 0.414 nan 4.340 nan 0.000 0.296 46 R C -1.644 174.552 176.300 -0.173 0.000 1.012 46 R CA -1.876 54.124 56.100 -0.166 0.000 0.897 46 R CB 2.742 33.006 30.300 -0.060 0.000 1.184 46 R HN 0.249 8.285 8.270 -0.390 0.000 0.440 47 F N 5.482 125.491 119.950 0.099 0.000 2.504 47 F HA 0.299 nan 4.527 nan 0.000 0.369 47 F C -0.379 175.438 175.800 0.028 0.000 1.082 47 F CA 0.885 58.952 58.000 0.112 0.000 1.216 47 F CB 0.133 39.271 39.000 0.230 0.000 1.108 47 F HN 0.406 8.889 8.300 0.305 0.000 0.554 48 L N 5.196 126.510 121.223 0.151 0.000 2.379 48 L HA 0.392 nan 4.340 nan 0.000 0.269 48 L C -1.020 175.830 176.870 -0.034 0.000 1.084 48 L CA -3.024 51.837 54.840 0.035 0.000 0.802 48 L CB -0.241 41.822 42.059 0.007 0.000 1.175 48 L HN 0.480 8.819 8.230 0.181 0.000 0.448 49 P HA 0.103 nan 4.420 nan 0.000 0.279 49 P C -1.385 175.889 177.300 -0.044 0.000 1.282 49 P CA -0.896 62.172 63.100 -0.054 0.000 0.788 49 P CB 0.488 32.179 31.700 -0.015 0.000 1.139 50 S N -1.851 113.830 115.700 -0.031 0.000 2.546 50 S HA -0.187 nan 4.470 nan 0.000 0.290 50 S C 0.184 174.813 174.600 0.047 0.000 1.290 50 S CA 0.899 59.098 58.200 -0.002 0.000 1.069 50 S CB 0.083 63.294 63.200 0.019 0.000 0.846 50 S HN -0.186 8.107 8.310 -0.028 0.000 0.495 51 K N 6.381 126.799 120.400 0.031 0.000 1.984 51 K HA -0.284 nan 4.320 nan 0.000 0.209 51 K C -0.200 176.530 176.600 0.216 0.000 1.046 51 K CA 2.135 58.473 56.287 0.085 0.000 0.934 51 K CB 0.372 32.784 32.500 -0.146 0.000 0.717 51 K HN 0.495 8.740 8.250 -0.009 0.000 0.438 52 N N -0.648 118.121 118.700 0.115 0.000 2.493 52 N HA 0.010 nan 4.740 nan 0.000 0.275 52 N C -1.663 173.896 175.510 0.082 0.000 1.186 52 N CA -0.731 52.385 53.050 0.109 0.000 0.978 52 N CB 0.654 39.182 38.487 0.069 0.000 1.184 52 N HN -0.232 8.182 8.380 0.057 0.000 0.487 53 D N -1.394 119.049 120.400 0.071 0.000 2.601 53 D HA -0.324 nan 4.640 nan 0.000 0.229 53 D C 0.780 177.109 176.300 0.048 0.000 1.140 53 D CA 1.049 55.082 54.000 0.055 0.000 0.862 53 D CB 0.380 41.206 40.800 0.044 0.000 1.192 53 D HN -0.080 8.335 8.370 0.074 0.000 0.480 54 E N -0.268 119.960 120.200 0.047 0.000 3.696 54 E HA -0.349 nan 4.350 nan 0.000 0.252 54 E C -0.864 175.764 176.600 0.046 0.000 1.209 54 E CA 2.287 58.713 56.400 0.043 0.000 2.005 54 E CB -0.617 29.106 29.700 0.039 0.000 1.760 54 E HN 0.550 8.939 8.360 0.048 0.000 0.371 55 Q N -1.071 118.758 119.800 0.048 0.000 2.893 55 Q HA 0.119 nan 4.340 nan 0.000 0.331 55 Q C -1.309 174.725 176.000 0.057 0.000 0.893 55 Q CA -0.688 55.146 55.803 0.052 0.000 0.783 55 Q CB 2.490 31.265 28.738 0.061 0.000 1.440 55 Q HN -0.271 8.027 8.270 0.047 0.000 0.508 56 A N -1.379 121.487 122.820 0.076 0.000 3.395 56 A HA -0.102 nan 4.320 nan 0.000 0.256 56 A C -1.572 176.046 177.584 0.056 0.000 1.332 56 A CA -0.224 51.875 52.037 0.103 0.000 0.769 56 A CB -1.846 17.211 19.000 0.094 0.000 1.016 56 A HN 0.336 8.536 8.150 0.083 0.000 0.503 57 P HA 0.021 nan 4.420 nan 0.000 0.242 57 P C -1.671 175.398 177.300 -0.385 0.000 1.197 57 P CA 0.846 63.802 63.100 -0.240 0.000 0.765 57 P CB 0.345 31.808 31.700 -0.395 0.000 0.936 58 F N -2.154 117.931 119.950 0.224 0.000 2.529 58 F HA 0.148 nan 4.527 nan 0.000 0.320 58 F C -1.383 174.557 175.800 0.234 0.000 1.118 58 F CA -2.140 56.036 58.000 0.294 0.000 0.915 58 F CB 2.371 41.633 39.000 0.437 0.000 1.161 58 F HN -0.826 7.520 8.300 0.220 0.086 0.445 59 A N 4.146 127.220 122.820 0.423 0.000 2.301 59 A HA 0.496 nan 4.320 nan 0.000 0.312 59 A C -1.941 175.761 177.584 0.198 0.000 1.182 59 A CA -1.414 50.775 52.037 0.253 0.000 0.826 59 A CB 2.056 21.166 19.000 0.183 0.000 1.134 59 A HN 0.532 8.985 8.150 0.506 0.000 0.501 60 I N 1.482 122.094 120.570 0.070 0.000 2.411 60 I HA 0.446 nan 4.170 nan 0.000 0.284 60 I C -1.381 174.660 176.117 -0.128 0.000 1.012 60 I CA -0.900 60.325 61.300 -0.125 0.000 1.119 60 I CB 1.049 38.966 38.000 -0.139 0.000 1.261 60 I HN 0.229 8.486 8.210 0.078 0.000 0.448 61 L N 8.687 129.811 121.223 -0.164 0.000 2.365 61 L HA 0.577 nan 4.340 nan 0.000 0.273 61 L C -2.520 174.241 176.870 -0.182 0.000 1.000 61 L CA -1.499 53.274 54.840 -0.111 0.000 0.819 61 L CB 4.279 46.325 42.059 -0.021 0.000 1.284 61 L HN 0.280 8.369 8.230 -0.236 0.000 0.418 62 V N 5.334 125.153 119.914 -0.158 0.000 2.547 62 V HA 0.657 nan 4.120 nan 0.000 0.299 62 V C -1.617 174.411 176.094 -0.110 0.000 1.040 62 V CA -1.853 60.338 62.300 -0.181 0.000 0.913 62 V CB 1.430 33.127 31.823 -0.209 0.000 0.992 62 V HN 0.444 8.560 8.190 -0.123 0.000 0.449 63 N N 4.120 122.746 118.700 -0.123 0.000 3.204 63 N HA 0.695 nan 4.740 nan 0.000 0.285 63 N C -2.247 173.192 175.510 -0.117 0.000 1.536 63 N CA -0.400 52.635 53.050 -0.026 0.000 0.832 63 N CB 3.113 41.608 38.487 0.013 0.000 1.645 63 N HN 0.762 8.922 8.380 -0.184 0.110 0.586 64 H N -2.041 117.120 119.070 0.152 0.000 2.759 64 H HA 0.416 nan 4.556 nan 0.000 0.354 64 H C -1.867 173.641 175.328 0.299 0.000 1.074 64 H CA -0.187 56.026 56.048 0.274 0.000 1.226 64 H CB 4.742 34.755 29.762 0.420 0.000 1.648 64 H HN 0.613 9.055 8.280 0.271 0.000 0.529 65 G N 3.443 112.488 108.800 0.407 0.000 3.329 65 G HA2 0.362 nan 3.960 nan 0.000 0.313 65 G HA3 0.362 nan 3.960 nan 0.000 0.313 65 G C -2.281 172.928 174.900 0.515 0.000 1.611 65 G CA 0.150 45.466 45.100 0.360 0.000 0.991 65 G HN 0.367 8.897 8.290 0.400 0.000 0.508 66 F N 0.054 120.258 119.950 0.423 0.000 2.629 66 F HA 0.480 nan 4.527 nan 0.000 0.316 66 F C -2.606 173.205 175.800 0.019 0.000 1.081 66 F CA -2.354 55.784 58.000 0.230 0.000 0.954 66 F CB 3.149 42.225 39.000 0.128 0.000 1.337 66 F HN 0.382 8.717 8.300 0.058 0.000 0.474 67 K N 1.013 121.278 120.400 -0.225 0.000 2.324 67 K HA 0.412 nan 4.320 nan 0.000 0.253 67 K C -1.559 174.923 176.600 -0.196 0.000 0.932 67 K CA -1.105 54.758 56.287 -0.706 0.000 0.799 67 K CB 2.018 33.475 32.500 -1.737 0.000 1.154 67 K HN 0.197 8.401 8.250 -0.077 0.000 0.425 68 K N 5.430 125.756 120.400 -0.124 0.000 2.561 68 K HA 0.195 nan 4.320 nan 0.000 0.254 68 K C -1.191 175.361 176.600 -0.079 0.000 0.942 68 K CA -0.442 55.824 56.287 -0.035 0.000 0.818 68 K CB 1.899 34.463 32.500 0.106 0.000 1.306 68 K HN 0.307 8.441 8.250 -0.194 0.000 0.435 69 N N 3.083 121.737 118.700 -0.078 0.000 2.878 69 N HA -0.263 nan 4.740 nan 0.000 0.247 69 N C -0.599 174.863 175.510 -0.079 0.000 1.021 69 N CA 1.316 54.324 53.050 -0.069 0.000 0.873 69 N CB -0.929 37.519 38.487 -0.064 0.000 1.128 69 N HN 0.726 9.063 8.380 -0.071 0.000 0.571 70 G N -5.613 103.114 108.800 -0.122 0.000 2.176 70 G HA2 -0.465 nan 3.960 nan 0.000 0.253 70 G HA3 -0.465 nan 3.960 nan 0.000 0.253 70 G C -1.059 173.762 174.900 -0.131 0.000 0.979 70 G CA 0.047 45.072 45.100 -0.124 0.000 0.641 70 G HN 0.069 8.198 8.290 -0.151 0.070 0.530 71 K N -0.544 119.772 120.400 -0.139 0.000 2.132 71 K HA 0.234 nan 4.320 nan 0.000 0.241 71 K C -1.747 174.757 176.600 -0.161 0.000 1.000 71 K CA -1.605 54.641 56.287 -0.067 0.000 0.911 71 K CB 1.778 34.255 32.500 -0.039 0.000 1.093 71 K HN -0.394 7.594 8.250 -0.137 0.179 0.460 72 W N -1.591 119.678 121.300 -0.052 0.000 2.819 72 W HA 0.318 nan 4.660 nan 0.000 0.337 72 W C -1.726 174.700 176.519 -0.155 0.000 1.077 72 W CA -0.988 56.305 57.345 -0.086 0.000 1.226 72 W CB 3.052 32.473 29.460 -0.066 0.000 1.419 72 W HN -0.062 8.240 8.180 0.204 0.000 0.502 73 Y N 2.597 122.807 120.300 -0.150 0.000 2.332 73 Y HA 0.335 nan 4.550 nan 0.000 0.326 73 Y C -2.664 173.131 175.900 -0.175 0.000 0.978 73 Y CA -1.263 56.645 58.100 -0.321 0.000 1.205 73 Y CB 2.598 40.589 38.460 -0.782 0.000 1.131 73 Y HN 1.183 9.346 8.280 -0.011 0.111 0.462 74 I N 7.815 128.160 120.570 -0.375 0.000 2.503 74 I HA 0.330 nan 4.170 nan 0.000 0.282 74 I C -1.628 174.315 176.117 -0.291 0.000 1.059 74 I CA -0.490 60.715 61.300 -0.159 0.000 1.081 74 I CB 2.007 39.961 38.000 -0.076 0.000 1.210 74 I HN 0.182 8.072 8.210 -0.532 0.000 0.450 75 E N 5.540 125.626 120.200 -0.190 0.000 2.413 75 E HA 0.470 nan 4.350 nan 0.000 0.277 75 E C -1.371 175.286 176.600 0.095 0.000 0.958 75 E CA -2.526 53.823 56.400 -0.085 0.000 0.779 75 E CB 5.033 34.590 29.700 -0.237 0.000 1.278 75 E HN 0.355 8.715 8.360 0.001 0.000 0.456 76 T N -3.062 111.556 114.554 0.108 0.000 2.860 76 T HA 0.307 nan 4.350 nan 0.000 0.299 76 T C -0.375 174.404 174.700 0.132 0.000 1.045 76 T CA -0.731 61.421 62.100 0.086 0.000 1.071 76 T CB 0.478 69.368 68.868 0.037 0.000 0.985 76 T HN 0.260 8.579 8.240 0.131 0.000 0.537 77 C N 2.351 121.698 119.300 0.079 0.000 2.456 77 C HA 0.433 nan 4.460 nan 0.000 0.325 77 C C 0.035 174.986 174.990 -0.065 0.000 1.217 77 C CA -1.878 57.177 59.018 0.062 0.000 1.687 77 C CB 1.817 29.595 27.740 0.063 0.000 2.270 77 C HN 0.605 8.767 8.230 0.024 0.083 0.499 78 S N 5.491 121.125 115.700 -0.110 0.000 2.562 78 S HA -0.166 nan 4.470 nan 0.000 0.221 78 S C 1.712 175.937 174.600 -0.624 0.000 0.975 78 S CA 2.249 60.252 58.200 -0.328 0.000 0.918 78 S CB -0.369 62.720 63.200 -0.184 0.000 0.772 78 S HN 0.582 8.871 8.310 -0.035 0.000 0.531 79 S N 1.935 117.306 115.700 -0.549 0.000 2.442 79 S HA -0.177 nan 4.470 nan 0.000 0.236 79 S C 1.600 175.860 174.600 -0.566 0.000 1.007 79 S CA 2.927 60.586 58.200 -0.903 0.000 0.965 79 S CB -0.493 61.871 63.200 -1.393 0.000 0.773 79 S HN -0.417 7.599 8.310 -0.396 0.056 0.504 80 T N 4.152 118.474 114.554 -0.387 0.000 2.918 80 T HA -0.220 nan 4.350 nan 0.000 0.271 80 T C 0.565 175.225 174.700 -0.067 0.000 1.104 80 T CA 2.968 64.955 62.100 -0.188 0.000 1.114 80 T CB -0.289 68.530 68.868 -0.081 0.000 0.855 80 T HN -0.439 7.556 8.240 -0.356 0.031 0.518 81 H N -4.551 114.471 119.070 -0.081 0.000 2.885 81 H HA 0.282 nan 4.556 nan 0.000 0.237 81 H C 0.064 175.391 175.328 -0.002 0.000 1.229 81 H CA -1.075 54.956 56.048 -0.029 0.000 0.947 81 H CB 0.134 29.885 29.762 -0.019 0.000 2.223 81 H HN -0.236 7.488 8.280 -0.630 0.178 0.628 82 G N 1.063 109.806 108.800 -0.095 0.000 2.268 82 G HA2 -0.503 nan 3.960 nan 0.000 0.240 82 G HA3 -0.503 nan 3.960 nan 0.000 0.240 82 G C -0.586 174.341 174.900 0.046 0.000 1.010 82 G CA 0.366 45.493 45.100 0.044 0.000 0.618 82 G HN 0.357 8.428 8.290 -0.186 0.107 0.516 83 D N 3.058 123.354 120.400 -0.174 0.000 2.545 83 D HA 0.020 nan 4.640 nan 0.000 0.227 83 D C 0.030 176.282 176.300 -0.080 0.000 1.150 83 D CA -1.301 52.648 54.000 -0.086 0.000 1.046 83 D CB -1.117 39.633 40.800 -0.083 0.000 1.098 83 D HN -0.544 7.477 8.370 -0.435 0.088 0.502 84 Y N 1.851 122.111 120.300 -0.065 0.000 2.337 84 Y HA -0.302 nan 4.550 nan 0.000 0.293 84 Y C 1.873 177.765 175.900 -0.013 0.000 1.123 84 Y CA 3.103 61.184 58.100 -0.031 0.000 1.201 84 Y CB 0.263 38.713 38.460 -0.017 0.000 1.011 84 Y HN -0.304 8.166 8.280 0.375 0.035 0.545 85 D N -0.815 119.661 120.400 0.127 0.000 2.149 85 D HA -0.247 nan 4.640 nan 0.000 0.198 85 D C 1.102 177.378 176.300 -0.039 0.000 0.990 85 D CA 2.449 56.459 54.000 0.016 0.000 0.839 85 D CB -0.215 40.564 40.800 -0.034 0.000 0.948 85 D HN 0.105 8.557 8.370 0.138 0.000 0.460 86 S N -2.015 113.700 115.700 0.024 0.000 2.660 86 S HA -0.025 nan 4.470 nan 0.000 0.228 86 S C -0.570 174.252 174.600 0.370 0.000 0.966 86 S CA 1.183 59.455 58.200 0.120 0.000 0.940 86 S CB 0.118 63.395 63.200 0.129 0.000 0.773 86 S HN -0.601 7.931 8.310 0.036 -0.201 0.535 87 C N 2.862 122.334 119.300 0.286 0.000 2.293 87 C HA 0.455 nan 4.460 nan 0.000 0.323 87 C C -1.967 173.129 174.990 0.177 0.000 1.240 87 C CA -3.209 55.938 59.018 0.215 0.000 1.497 87 C CB 0.254 28.044 27.740 0.083 0.000 2.171 87 C HN -0.437 7.799 8.230 0.181 0.103 0.465 88 P HA -0.261 nan 4.420 nan 0.000 0.216 88 P C 0.327 177.280 177.300 -0.578 0.000 1.153 88 P CA 2.915 65.891 63.100 -0.206 0.000 0.858 88 P CB 0.088 31.445 31.700 -0.572 0.000 0.789 89 V N -3.844 115.571 119.914 -0.831 0.000 2.548 89 V HA -0.214 nan 4.120 nan 0.000 0.249 89 V C 1.978 177.891 176.094 -0.303 0.000 1.055 89 V CA 3.354 65.115 62.300 -0.898 0.000 1.065 89 V CB -1.119 29.917 31.823 -1.312 0.000 0.681 89 V HN -0.022 7.720 8.190 -0.717 0.017 0.462 90 C N 1.302 120.522 119.300 -0.132 0.000 2.446 90 C HA -0.330 nan 4.460 nan 0.000 0.277 90 C C 1.979 177.034 174.990 0.108 0.000 1.275 90 C CA 4.213 63.300 59.018 0.115 0.000 1.727 90 C CB -1.727 26.148 27.740 0.225 0.000 2.010 90 C HN -0.079 7.895 8.230 -0.168 0.154 0.486 91 Q N -0.362 119.490 119.800 0.086 0.000 2.050 91 Q HA -0.416 nan 4.340 nan 0.000 0.202 91 Q C 1.914 177.989 176.000 0.124 0.000 0.980 91 Q CA 3.401 59.265 55.803 0.102 0.000 0.840 91 Q CB -0.206 28.615 28.738 0.138 0.000 0.898 91 Q HN -0.118 8.193 8.270 0.069 0.000 0.424 92 Y N 1.151 121.432 120.300 -0.031 0.000 2.053 92 Y HA -0.454 nan 4.550 nan 0.000 0.277 92 Y C 1.838 177.763 175.900 0.043 0.000 1.159 92 Y CA 3.510 61.621 58.100 0.018 0.000 1.125 92 Y CB -0.132 38.321 38.460 -0.012 0.000 0.969 92 Y HN -0.282 8.074 8.280 0.128 0.000 0.492 93 I N -3.068 117.518 120.570 0.027 0.000 2.208 93 I HA -0.709 nan 4.170 nan 0.000 0.245 93 I C 2.148 178.251 176.117 -0.024 0.000 1.097 93 I CA 3.824 65.114 61.300 -0.017 0.000 1.363 93 I CB -0.552 37.540 38.000 0.153 0.000 1.051 93 I HN -0.361 7.947 8.210 0.164 0.000 0.413 94 S N 0.434 116.141 115.700 0.012 0.000 2.343 94 S HA -0.277 nan 4.470 nan 0.000 0.219 94 S C 2.285 176.870 174.600 -0.025 0.000 1.033 94 S CA 3.504 61.702 58.200 -0.003 0.000 1.014 94 S CB -0.425 62.779 63.200 0.006 0.000 0.915 94 S HN -0.243 8.087 8.310 0.047 0.009 0.435 95 K N 1.960 122.349 120.400 -0.018 0.000 2.020 95 K HA -0.351 nan 4.320 nan 0.000 0.212 95 K C 1.977 178.545 176.600 -0.053 0.000 1.050 95 K CA 2.922 59.198 56.287 -0.019 0.000 0.929 95 K CB -0.054 32.456 32.500 0.016 0.000 0.714 95 K HN 0.169 8.422 8.250 0.005 0.000 0.443 96 N N -3.522 115.108 118.700 -0.116 0.000 2.461 96 N HA 0.079 nan 4.740 nan 0.000 0.188 96 N C -1.227 174.215 175.510 -0.113 0.000 1.134 96 N CA 0.493 53.457 53.050 -0.144 0.000 0.878 96 N CB 0.009 38.330 38.487 -0.275 0.000 0.972 96 N HN -0.479 7.806 8.380 -0.159 0.000 0.456 97 D N -1.167 119.186 120.400 -0.079 0.000 2.737 97 D HA -0.402 nan 4.640 nan 0.000 0.233 97 D C 0.657 176.926 176.300 -0.051 0.000 1.155 97 D CA 1.078 55.050 54.000 -0.047 0.000 0.667 97 D CB -1.075 39.695 40.800 -0.049 0.000 1.060 97 D HN -0.538 7.611 8.370 -0.073 0.177 0.427 98 L N -2.190 118.997 121.223 -0.060 0.000 2.089 98 L HA -0.460 nan 4.340 nan 0.000 0.213 98 L C 1.650 178.522 176.870 0.004 0.000 1.079 98 L CA 3.048 57.873 54.840 -0.024 0.000 0.758 98 L CB -0.599 41.456 42.059 -0.006 0.000 0.891 98 L HN -0.623 7.541 8.230 -0.090 0.012 0.433 99 Y N -1.865 118.255 120.300 -0.300 0.000 2.151 99 Y HA -0.439 nan 4.550 nan 0.000 0.284 99 Y C 0.350 176.033 175.900 -0.362 0.000 1.166 99 Y CA 2.458 60.138 58.100 -0.700 0.000 1.163 99 Y CB -0.355 37.708 38.460 -0.661 0.000 0.974 99 Y HN 0.076 8.344 8.280 0.021 0.025 0.511 100 N N -3.845 114.732 118.700 -0.206 0.000 2.333 100 N HA 0.035 nan 4.740 nan 0.000 0.183 100 N C 2.272 177.702 175.510 -0.133 0.000 1.030 100 N CA 2.235 55.143 53.050 -0.237 0.000 0.867 100 N CB 1.778 40.141 38.487 -0.206 0.000 1.027 100 N HN -0.291 7.915 8.380 -0.100 0.114 0.435 101 T N -4.029 110.470 114.554 -0.091 0.000 2.867 101 T HA -0.096 nan 4.350 nan 0.000 0.268 101 T C 0.450 175.124 174.700 -0.043 0.000 1.057 101 T CA 2.354 64.416 62.100 -0.064 0.000 1.136 101 T CB 0.147 68.980 68.868 -0.059 0.000 0.874 101 T HN -0.036 8.047 8.240 -0.087 0.105 0.466 102 D N 2.337 122.721 120.400 -0.027 0.000 2.735 102 D HA 0.341 nan 4.640 nan 0.000 0.291 102 D C -1.399 174.937 176.300 0.059 0.000 1.205 102 D CA -0.819 53.185 54.000 0.007 0.000 0.777 102 D CB 0.105 40.907 40.800 0.004 0.000 1.234 102 D HN -0.482 7.746 8.370 -0.032 0.123 0.520 103 N N 2.798 121.529 118.700 0.051 0.000 2.334 103 N HA -0.425 nan 4.740 nan 0.000 0.187 103 N C 1.096 176.708 175.510 0.170 0.000 1.016 103 N CA 3.090 56.217 53.050 0.129 0.000 0.879 103 N CB 0.449 38.976 38.487 0.067 0.000 0.965 103 N HN 0.544 8.927 8.380 0.005 0.000 0.438 104 K N -0.997 119.461 120.400 0.096 0.000 2.062 104 K HA -0.259 nan 4.320 nan 0.000 0.205 104 K C 1.934 178.571 176.600 0.061 0.000 1.051 104 K CA 3.097 59.427 56.287 0.072 0.000 0.941 104 K CB 0.004 32.528 32.500 0.040 0.000 0.719 104 K HN -0.486 7.858 8.250 0.067 -0.054 0.440 105 E N -0.381 119.858 120.200 0.064 0.000 2.077 105 E HA -0.317 nan 4.350 nan 0.000 0.193 105 E C 1.780 178.408 176.600 0.046 0.000 0.989 105 E CA 2.575 58.998 56.400 0.038 0.000 0.800 105 E CB -0.393 29.352 29.700 0.074 0.000 0.746 105 E HN -0.775 7.847 8.360 0.070 -0.220 0.452 106 Y N 0.433 120.734 120.300 0.001 0.000 2.030 106 Y HA -0.512 nan 4.550 nan 0.000 0.274 106 Y C 1.711 177.619 175.900 0.014 0.000 1.153 106 Y CA 3.565 61.677 58.100 0.021 0.000 1.115 106 Y CB -0.065 38.438 38.460 0.072 0.000 0.969 106 Y HN 0.010 8.430 8.280 0.236 0.001 0.488 107 S N -2.498 113.156 115.700 -0.077 0.000 2.440 107 S HA -0.383 nan 4.470 nan 0.000 0.238 107 S C 1.715 176.219 174.600 -0.159 0.000 1.010 107 S CA 3.173 61.264 58.200 -0.182 0.000 0.972 107 S CB -0.398 62.810 63.200 0.013 0.000 0.774 107 S HN -0.472 7.957 8.310 0.198 0.000 0.501 108 L N -0.869 120.280 121.223 -0.123 0.000 2.068 108 L HA -0.118 nan 4.340 nan 0.000 0.204 108 L C 1.350 178.103 176.870 -0.195 0.000 1.076 108 L CA 2.987 57.756 54.840 -0.118 0.000 0.753 108 L CB 0.162 42.132 42.059 -0.148 0.000 0.910 108 L HN -0.864 7.185 8.230 -0.091 0.125 0.439 109 V N -1.446 118.272 119.914 -0.326 0.000 2.951 109 V HA -0.248 nan 4.120 nan 0.000 0.255 109 V C -0.174 175.934 176.094 0.024 0.000 1.088 109 V CA 1.406 63.510 62.300 -0.327 0.000 1.109 109 V CB -0.175 31.450 31.823 -0.330 0.000 0.724 109 V HN 0.200 8.232 8.190 -0.264 0.000 0.471 110 K N 0.489 120.751 120.400 -0.229 0.000 2.518 110 K HA -0.205 nan 4.320 nan 0.000 0.276 110 K C -1.320 175.101 176.600 -0.297 0.000 0.974 110 K CA 0.404 56.499 56.287 -0.320 0.000 0.986 110 K CB 0.035 32.071 32.500 -0.773 0.000 0.901 110 K HN 0.062 8.091 8.250 -0.368 0.000 0.497 111 R N -0.020 120.227 120.500 -0.422 0.000 2.537 111 R HA 0.081 nan 4.340 nan 0.000 0.280 111 R C -0.167 175.924 176.300 -0.347 0.000 1.058 111 R CA 0.069 55.771 56.100 -0.663 0.000 1.057 111 R CB 0.348 30.371 30.300 -0.462 0.000 0.973 111 R HN 0.017 8.149 8.270 -0.230 0.000 0.438 112 K N 4.360 124.579 120.400 -0.301 0.000 2.244 112 K HA 0.251 nan 4.320 nan 0.000 0.260 112 K C -1.044 175.412 176.600 -0.241 0.000 0.951 112 K CA -0.832 55.330 56.287 -0.208 0.000 0.826 112 K CB 2.512 34.934 32.500 -0.131 0.000 1.108 112 K HN 0.687 8.606 8.250 -0.337 0.128 0.433 113 T N 6.184 120.564 114.554 -0.290 0.000 2.767 113 T HA 0.484 nan 4.350 nan 0.000 0.288 113 T C -0.802 173.545 174.700 -0.588 0.000 0.963 113 T CA -0.224 61.608 62.100 -0.448 0.000 1.019 113 T CB 0.525 69.080 68.868 -0.521 0.000 0.923 113 T HN 0.326 8.415 8.240 -0.253 0.000 0.468 114 S N 6.789 122.107 115.700 -0.635 0.000 2.536 114 S HA 0.568 nan 4.470 nan 0.000 0.298 114 S C -1.850 172.239 174.600 -0.851 0.000 1.083 114 S CA -0.938 56.876 58.200 -0.645 0.000 0.995 114 S CB 3.409 66.396 63.200 -0.354 0.000 1.058 114 S HN 0.916 8.908 8.310 -0.531 0.000 0.488 115 Y N 0.279 120.107 120.300 -0.786 0.000 2.446 115 Y HA 0.547 nan 4.550 nan 0.000 0.345 115 Y C -1.321 173.946 175.900 -1.056 0.000 0.984 115 Y CA -1.360 56.212 58.100 -0.880 0.000 1.058 115 Y CB 3.352 41.073 38.460 -1.232 0.000 1.220 115 Y HN 0.505 8.313 8.280 -0.786 0.000 0.455 116 W N -0.250 120.928 121.300 -0.204 0.000 2.864 116 W HA 0.565 nan 4.660 nan 0.000 0.343 116 W C -1.707 175.031 176.519 0.363 0.000 1.109 116 W CA -1.028 56.324 57.345 0.012 0.000 1.192 116 W CB 4.383 33.861 29.460 0.031 0.000 1.426 116 W HN 0.494 8.811 8.180 0.229 0.000 0.529 117 A N -0.545 122.720 122.820 0.743 0.000 2.594 117 A HA 0.609 nan 4.320 nan 0.000 0.291 117 A C -2.574 175.322 177.584 0.520 0.000 1.105 117 A CA -1.327 51.131 52.037 0.701 0.000 0.694 117 A CB 3.467 23.131 19.000 1.107 0.000 1.291 117 A HN 0.888 9.464 8.150 0.711 0.000 0.410 118 N N -0.770 118.120 118.700 0.317 0.000 2.426 118 N HA 0.839 nan 4.740 nan 0.000 0.275 118 N C -1.309 174.316 175.510 0.191 0.000 1.019 118 N CA -0.085 53.090 53.050 0.209 0.000 0.941 118 N CB 2.317 40.846 38.487 0.069 0.000 1.123 118 N HN 0.486 9.005 8.380 0.232 0.000 0.486 119 I N -1.818 118.842 120.570 0.150 0.000 3.002 119 I HA 0.921 nan 4.170 nan 0.000 0.310 119 I C -2.361 173.713 176.117 -0.072 0.000 1.087 119 I CA -2.275 59.020 61.300 -0.009 0.000 1.017 119 I CB 4.092 42.000 38.000 -0.154 0.000 1.226 119 I HN 0.979 9.199 8.210 0.193 0.106 0.443 120 L N 2.240 123.372 121.223 -0.153 0.000 2.319 120 L HA 0.562 nan 4.340 nan 0.000 0.281 120 L C -1.656 175.073 176.870 -0.236 0.000 1.005 120 L CA -1.509 53.247 54.840 -0.140 0.000 0.828 120 L CB 2.402 44.412 42.059 -0.082 0.000 1.227 120 L HN 0.202 8.318 8.230 -0.191 0.000 0.415 121 V N 8.642 128.406 119.914 -0.250 0.000 2.415 121 V HA 0.042 nan 4.120 nan 0.000 0.267 121 V C 0.166 176.147 176.094 -0.187 0.000 1.042 121 V CA 0.948 63.028 62.300 -0.367 0.000 1.000 121 V CB -1.538 30.045 31.823 -0.400 0.000 1.015 121 V HN 0.463 8.567 8.190 -0.143 0.000 0.478 122 V N 9.065 128.871 119.914 -0.180 0.000 2.426 122 V HA 0.061 nan 4.120 nan 0.000 0.242 122 V C 0.388 176.440 176.094 -0.070 0.000 1.036 122 V CA 2.871 65.114 62.300 -0.095 0.000 1.044 122 V CB 0.237 32.011 31.823 -0.082 0.000 0.688 122 V HN 0.630 8.577 8.190 -0.242 0.097 0.462 123 K N -2.690 117.659 120.400 -0.084 0.000 2.535 123 K HA 0.276 nan 4.320 nan 0.000 0.250 123 K C -2.689 173.898 176.600 -0.022 0.000 0.948 123 K CA -1.094 55.169 56.287 -0.040 0.000 0.796 123 K CB 2.983 35.462 32.500 -0.033 0.000 1.216 123 K HN -0.169 7.897 8.250 -0.124 0.109 0.432 124 D N 4.605 125.022 120.400 0.027 0.000 2.468 124 D HA 0.523 nan 4.640 nan 0.000 0.272 124 D C -1.194 175.153 176.300 0.077 0.000 1.221 124 D CA -3.239 50.821 54.000 0.099 0.000 0.860 124 D CB 0.866 41.776 40.800 0.182 0.000 1.190 124 D HN 0.236 8.966 8.370 0.025 -0.346 0.509 125 P HA -0.213 nan 4.420 nan 0.000 0.216 125 P C -0.256 177.065 177.300 0.035 0.000 1.154 125 P CA 2.274 65.393 63.100 0.033 0.000 0.865 125 P CB 0.022 31.734 31.700 0.019 0.000 0.789 126 A N -5.738 117.105 122.820 0.039 0.000 2.209 126 A HA -0.066 nan 4.320 nan 0.000 0.212 126 A C -1.032 176.572 177.584 0.033 0.000 1.158 126 A CA 0.463 52.516 52.037 0.026 0.000 0.742 126 A CB 0.250 19.256 19.000 0.009 0.000 0.790 126 A HN 0.287 8.451 8.150 0.049 0.015 0.472 127 A N -4.447 118.409 122.820 0.059 0.000 3.306 127 A HA 0.412 nan 4.320 nan 0.000 0.236 127 A C -2.957 174.681 177.584 0.090 0.000 1.182 127 A CA -0.700 51.378 52.037 0.069 0.000 1.024 127 A CB -1.410 17.630 19.000 0.066 0.000 1.384 127 A HN 0.045 8.049 8.150 0.071 0.188 0.751 128 P HA -0.291 nan 4.420 nan 0.000 0.219 128 P C 0.528 177.871 177.300 0.072 0.000 1.145 128 P CA 2.436 65.573 63.100 0.062 0.000 0.813 128 P CB -0.126 31.600 31.700 0.043 0.000 0.771 129 E N -3.992 116.258 120.200 0.083 0.000 2.478 129 E HA -0.249 nan 4.350 nan 0.000 0.198 129 E C 0.125 176.804 176.600 0.133 0.000 1.046 129 E CA 2.055 58.509 56.400 0.091 0.000 0.870 129 E CB -1.977 27.774 29.700 0.085 0.000 0.818 129 E HN 0.482 8.818 8.360 0.080 0.072 0.527 130 N N -1.704 117.096 118.700 0.167 0.000 2.415 130 N HA 0.075 nan 4.740 nan 0.000 0.176 130 N C -0.349 175.266 175.510 0.174 0.000 1.042 130 N CA 0.898 54.102 53.050 0.257 0.000 0.902 130 N CB 1.039 39.696 38.487 0.283 0.000 0.986 130 N HN -0.216 8.190 8.380 0.145 0.061 0.447 131 E N -0.124 120.130 120.200 0.089 0.000 2.452 131 E HA -0.441 nan 4.350 nan 0.000 0.261 131 E C 1.103 177.721 176.600 0.030 0.000 0.987 131 E CA 1.553 57.973 56.400 0.033 0.000 0.926 131 E CB -0.288 29.425 29.700 0.022 0.000 0.934 131 E HN -0.784 7.488 8.360 0.090 0.142 0.452 132 G N 4.690 113.494 108.800 0.006 0.000 2.205 132 G HA2 -0.487 nan 3.960 nan 0.000 0.261 132 G HA3 -0.487 nan 3.960 nan 0.000 0.261 132 G C -0.570 174.305 174.900 -0.042 0.000 0.980 132 G CA 0.250 45.357 45.100 0.010 0.000 0.632 132 G HN 0.952 9.128 8.290 -0.016 0.104 0.533 133 K N -0.101 120.271 120.400 -0.046 0.000 2.106 133 K HA 0.480 nan 4.320 nan 0.000 0.246 133 K C -1.830 174.618 176.600 -0.253 0.000 0.987 133 K CA -1.027 55.149 56.287 -0.184 0.000 0.904 133 K CB 2.471 34.848 32.500 -0.204 0.000 1.071 133 K HN -0.542 7.638 8.250 0.019 0.082 0.453 134 V N 0.422 120.061 119.914 -0.458 0.000 2.459 134 V HA 0.612 nan 4.120 nan 0.000 0.295 134 V C -1.066 174.727 176.094 -0.502 0.000 1.029 134 V CA -0.882 61.225 62.300 -0.323 0.000 0.874 134 V CB 1.229 32.914 31.823 -0.230 0.000 0.985 134 V HN -0.263 7.878 8.190 -0.535 -0.272 0.438 135 F N 4.656 124.599 119.950 -0.012 0.000 2.692 135 F HA 0.610 nan 4.527 nan 0.000 0.320 135 F C -1.473 174.438 175.800 0.185 0.000 1.123 135 F CA -1.715 56.345 58.000 0.101 0.000 0.961 135 F CB 4.918 44.037 39.000 0.198 0.000 1.383 135 F HN 0.614 9.035 8.300 0.202 0.000 0.483 136 K N -1.475 119.226 120.400 0.501 0.000 2.156 136 K HA 0.579 nan 4.320 nan 0.000 0.271 136 K C -2.000 175.028 176.600 0.712 0.000 0.995 136 K CA -0.878 55.731 56.287 0.536 0.000 0.890 136 K CB 1.604 34.365 32.500 0.436 0.000 1.073 136 K HN 0.649 9.205 8.250 0.509 0.000 0.454 137 Y N 4.439 125.065 120.300 0.543 0.000 2.391 137 Y HA 0.284 nan 4.550 nan 0.000 0.341 137 Y C -2.543 173.420 175.900 0.106 0.000 0.965 137 Y CA -2.044 56.295 58.100 0.398 0.000 1.067 137 Y CB 3.501 42.234 38.460 0.455 0.000 1.199 137 Y HN 0.812 9.428 8.280 0.749 0.113 0.450 138 R N 7.611 127.554 120.500 -0.929 0.000 2.604 138 R HA 0.770 nan 4.340 nan 0.000 0.287 138 R C -1.576 174.107 176.300 -1.027 0.000 0.970 138 R CA -1.081 54.164 56.100 -1.425 0.000 0.946 138 R CB 3.274 32.500 30.300 -1.790 0.000 1.127 138 R HN 0.480 8.370 8.270 -0.633 0.000 0.473 139 F N -1.169 118.349 119.950 -0.719 0.000 2.985 139 F HA 0.440 nan 4.527 nan 0.000 0.322 139 F C -2.186 173.520 175.800 -0.156 0.000 1.187 139 F CA -1.893 55.850 58.000 -0.429 0.000 0.910 139 F CB 1.390 40.174 39.000 -0.359 0.000 1.411 139 F HN 0.712 8.273 8.300 -1.232 0.000 0.492 140 G N -2.411 106.505 108.800 0.193 0.000 3.175 140 G HA2 0.288 nan 3.960 nan 0.000 0.255 140 G HA3 0.288 nan 3.960 nan 0.000 0.255 140 G C -0.458 174.638 174.900 0.326 0.000 1.352 140 G CA -1.442 43.775 45.100 0.195 0.000 1.037 140 G HN -0.160 8.260 8.290 0.217 0.000 0.556 141 K N -1.047 119.510 120.400 0.261 0.000 2.113 141 K HA -0.388 nan 4.320 nan 0.000 0.208 141 K C 1.989 178.714 176.600 0.209 0.000 1.047 141 K CA 3.254 59.694 56.287 0.255 0.000 0.928 141 K CB -0.457 32.154 32.500 0.185 0.000 0.716 141 K HN 0.331 8.689 8.250 0.180 0.000 0.446 142 K N -1.692 118.801 120.400 0.155 0.000 2.057 142 K HA -0.219 nan 4.320 nan 0.000 0.207 142 K C 2.530 179.182 176.600 0.087 0.000 1.049 142 K CA 2.585 58.952 56.287 0.133 0.000 0.931 142 K CB -0.596 32.014 32.500 0.182 0.000 0.714 142 K HN 0.090 8.428 8.250 0.148 0.000 0.440 143 I N -0.959 119.621 120.570 0.017 0.000 2.716 143 I HA -0.284 nan 4.170 nan 0.000 0.259 143 I C 1.379 177.359 176.117 -0.227 0.000 1.172 143 I CA 2.691 63.909 61.300 -0.137 0.000 1.478 143 I CB 0.147 37.951 38.000 -0.327 0.000 1.104 143 I HN -0.754 7.475 8.210 0.032 0.000 0.439 144 W N 1.519 122.650 121.300 -0.281 0.000 2.355 144 W HA -0.475 nan 4.660 nan 0.000 0.309 144 W C 1.005 177.331 176.519 -0.323 0.000 1.206 144 W CA 3.519 60.605 57.345 -0.432 0.000 1.284 144 W CB 0.294 29.354 29.460 -0.667 0.000 1.145 144 W HN -0.148 8.161 8.180 0.215 0.000 0.502 145 D N -0.826 119.553 120.400 -0.035 0.000 2.116 145 D HA -0.400 nan 4.640 nan 0.000 0.193 145 D C 2.378 178.590 176.300 -0.147 0.000 0.998 145 D CA 3.871 57.816 54.000 -0.092 0.000 0.836 145 D CB -0.898 39.926 40.800 0.040 0.000 0.951 145 D HN 0.202 8.543 8.370 0.140 0.113 0.449 146 K N -1.366 118.995 120.400 -0.065 0.000 2.160 146 K HA -0.289 nan 4.320 nan 0.000 0.206 146 K C 2.333 178.899 176.600 -0.056 0.000 1.047 146 K CA 2.937 59.242 56.287 0.030 0.000 0.930 146 K CB -0.104 32.507 32.500 0.185 0.000 0.720 146 K HN -0.710 7.525 8.250 -0.025 0.000 0.450 147 I N -2.659 117.738 120.570 -0.289 0.000 2.353 147 I HA -0.325 nan 4.170 nan 0.000 0.248 147 I C 1.884 177.686 176.117 -0.525 0.000 1.119 147 I CA 2.875 63.872 61.300 -0.505 0.000 1.417 147 I CB 0.061 37.608 38.000 -0.755 0.000 1.078 147 I HN -0.543 7.330 8.210 -0.351 0.126 0.421 148 N N -0.063 118.308 118.700 -0.549 0.000 2.250 148 N HA -0.109 nan 4.740 nan 0.000 0.181 148 N C 1.623 176.967 175.510 -0.277 0.000 1.017 148 N CA 2.642 55.412 53.050 -0.466 0.000 0.866 148 N CB -0.167 37.999 38.487 -0.535 0.000 0.985 148 N HN -0.177 7.757 8.380 -0.585 0.095 0.429 149 A N -0.206 122.489 122.820 -0.207 0.000 2.172 149 A HA -0.105 nan 4.320 nan 0.000 0.216 149 A C 1.216 178.725 177.584 -0.125 0.000 1.154 149 A CA 2.201 54.165 52.037 -0.122 0.000 0.701 149 A CB -0.629 18.335 19.000 -0.060 0.000 0.789 149 A HN 0.317 8.338 8.150 -0.215 0.000 0.465 150 M N -2.703 116.780 119.600 -0.196 0.000 2.319 150 M HA -0.203 nan 4.480 nan 0.000 0.265 150 M C 1.653 177.854 176.300 -0.165 0.000 1.068 150 M CA 1.364 56.537 55.300 -0.210 0.000 1.118 150 M CB -0.138 32.227 32.600 -0.391 0.000 1.395 150 M HN -0.596 7.376 8.290 -0.257 0.164 0.435 151 I N -6.446 114.024 120.570 -0.166 0.000 3.228 151 I HA 0.118 nan 4.170 nan 0.000 0.279 151 I C -0.279 175.785 176.117 -0.089 0.000 1.221 151 I CA 0.912 62.139 61.300 -0.122 0.000 1.458 151 I CB 0.018 37.941 38.000 -0.128 0.000 1.105 151 I HN -0.676 7.389 8.210 -0.199 0.026 0.445 152 A N 2.107 124.872 122.820 -0.091 0.000 2.774 152 A HA 0.119 nan 4.320 nan 0.000 0.326 152 A C -0.709 176.846 177.584 -0.048 0.000 1.478 152 A CA -0.740 51.260 52.037 -0.062 0.000 1.099 152 A CB -0.492 18.471 19.000 -0.063 0.000 1.148 152 A HN -0.545 7.436 8.150 -0.114 0.100 0.519 153 V N -0.986 118.905 119.914 -0.038 0.000 3.193 153 V HA 0.593 nan 4.120 nan 0.000 0.320 153 V C -1.168 174.916 176.094 -0.015 0.000 1.112 153 V CA -2.871 59.413 62.300 -0.026 0.000 1.026 153 V CB 2.493 34.300 31.823 -0.026 0.000 1.128 153 V HN -0.425 7.742 8.190 -0.038 0.000 0.452 154 D N 0.478 120.873 120.400 -0.008 0.000 2.454 154 D HA 0.254 nan 4.640 nan 0.000 0.225 154 D C 0.822 177.121 176.300 -0.002 0.000 1.081 154 D CA -1.152 52.846 54.000 -0.003 0.000 0.864 154 D CB 0.947 41.748 40.800 0.001 0.000 1.040 154 D HN -0.239 8.435 8.370 -0.007 -0.309 0.517 155 V N 5.367 125.280 119.914 -0.003 0.000 2.392 155 V HA -0.374 nan 4.120 nan 0.000 0.249 155 V C 1.332 177.427 176.094 0.001 0.000 1.059 155 V CA 3.319 65.618 62.300 -0.002 0.000 1.051 155 V CB -0.379 31.442 31.823 -0.003 0.000 0.658 155 V HN 0.592 8.780 8.190 -0.004 0.000 0.455 156 E N -1.505 118.695 120.200 0.002 0.000 2.515 156 E HA -0.196 nan 4.350 nan 0.000 0.201 156 E C 0.580 177.183 176.600 0.004 0.000 1.071 156 E CA 2.151 58.553 56.400 0.003 0.000 0.880 156 E CB -0.723 28.979 29.700 0.003 0.000 0.828 156 E HN 0.039 8.385 8.360 0.001 0.015 0.540 157 M N -2.015 117.588 119.600 0.005 0.000 2.496 157 M HA 0.146 nan 4.480 nan 0.000 0.330 157 M C 0.134 176.439 176.300 0.007 0.000 1.133 157 M CA -1.259 54.045 55.300 0.007 0.000 0.964 157 M CB 0.018 32.623 32.600 0.009 0.000 1.401 157 M HN -0.455 7.670 8.290 0.004 0.167 0.520 158 G N -0.182 108.621 108.800 0.005 0.000 2.198 158 G HA2 -0.307 nan 3.960 nan 0.000 0.260 158 G HA3 -0.307 nan 3.960 nan 0.000 0.260 158 G C -0.589 174.315 174.900 0.005 0.000 1.025 158 G CA 0.703 45.807 45.100 0.005 0.000 0.769 158 G HN -0.227 7.899 8.290 0.004 0.166 0.507 159 E N 0.452 120.654 120.200 0.003 0.000 2.231 159 E HA 0.210 nan 4.350 nan 0.000 0.277 159 E C -1.062 175.535 176.600 -0.005 0.000 0.999 159 E CA -0.519 55.881 56.400 0.001 0.000 0.827 159 E CB 1.730 31.430 29.700 -0.001 0.000 1.101 159 E HN -0.712 7.623 8.360 0.002 0.026 0.393 160 T N -1.915 112.634 114.554 -0.008 0.000 2.893 160 T HA 0.470 nan 4.350 nan 0.000 0.291 160 T C -2.417 172.268 174.700 -0.025 0.000 1.028 160 T CA -3.411 58.681 62.100 -0.013 0.000 0.995 160 T CB 0.942 69.806 68.868 -0.007 0.000 1.051 160 T HN -0.041 8.196 8.240 -0.006 0.000 0.470 161 P HA 0.168 nan 4.420 nan 0.000 0.268 161 P C -1.780 175.486 177.300 -0.057 0.000 1.205 161 P CA -0.403 62.667 63.100 -0.051 0.000 0.771 161 P CB 0.592 32.264 31.700 -0.046 0.000 0.858 162 V N 1.385 121.243 119.914 -0.093 0.000 2.709 162 V HA 0.082 nan 4.120 nan 0.000 0.308 162 V C -0.903 175.109 176.094 -0.136 0.000 1.062 162 V CA -1.000 61.240 62.300 -0.101 0.000 0.901 162 V CB 3.213 34.966 31.823 -0.117 0.000 1.003 162 V HN 0.154 8.150 8.190 -0.118 0.123 0.425 163 D N 6.195 126.543 120.400 -0.086 0.000 2.500 163 D HA 0.150 nan 4.640 nan 0.000 0.219 163 D C 1.052 177.305 176.300 -0.078 0.000 1.137 163 D CA -1.721 52.232 54.000 -0.078 0.000 0.946 163 D CB -0.344 40.442 40.800 -0.023 0.000 1.022 163 D HN 0.147 8.922 8.370 -0.050 -0.435 0.518 164 V N -0.941 118.871 119.914 -0.170 0.000 2.944 164 V HA -0.199 nan 4.120 nan 0.000 0.265 164 V C 0.746 176.874 176.094 0.056 0.000 1.125 164 V CA 2.445 64.666 62.300 -0.132 0.000 1.145 164 V CB -1.282 30.255 31.823 -0.475 0.000 0.725 164 V HN -0.091 7.942 8.190 -0.261 0.000 0.510 165 T N -4.492 110.082 114.554 0.033 0.000 3.065 165 T HA -0.008 nan 4.350 nan 0.000 0.252 165 T C 0.482 175.191 174.700 0.015 0.000 1.099 165 T CA -0.180 61.951 62.100 0.051 0.000 1.063 165 T CB 0.059 68.915 68.868 -0.020 0.000 0.948 165 T HN -0.624 7.710 8.240 -0.011 -0.101 0.506 166 C N 5.591 124.904 119.300 0.021 0.000 2.648 166 C HA 0.311 nan 4.460 nan 0.000 0.415 166 C C -0.766 174.203 174.990 -0.035 0.000 1.366 166 C CA -1.959 57.080 59.018 0.034 0.000 1.756 166 C CB -0.572 27.224 27.740 0.094 0.000 2.549 166 C HN -0.014 8.065 8.230 0.020 0.162 0.597 167 P HA -0.066 nan 4.420 nan 0.000 0.231 167 P C -0.457 176.486 177.300 -0.594 0.000 1.158 167 P CA 2.077 64.863 63.100 -0.523 0.000 0.763 167 P CB -0.061 31.030 31.700 -1.016 0.000 0.805 168 W N -5.168 116.152 121.300 0.033 0.000 2.661 168 W HA 0.288 nan 4.660 nan 0.000 0.288 168 W C -0.076 176.453 176.519 0.017 0.000 1.014 168 W CA 0.925 58.283 57.345 0.021 0.000 1.396 168 W CB 1.567 31.035 29.460 0.013 0.000 0.963 168 W HN -0.599 7.568 8.180 0.111 0.080 0.584 169 E N -0.450 119.868 120.200 0.196 0.000 2.714 169 E HA 0.248 nan 4.350 nan 0.000 0.219 169 E C 0.019 176.661 176.600 0.071 0.000 0.979 169 E CA -0.767 55.705 56.400 0.121 0.000 1.092 169 E CB 1.111 30.878 29.700 0.112 0.000 1.049 169 E HN -0.774 7.689 8.360 0.172 0.000 0.487 170 G N -0.848 107.991 108.800 0.065 0.000 2.468 170 G HA2 0.085 nan 3.960 nan 0.000 0.264 170 G HA3 0.085 nan 3.960 nan 0.000 0.264 170 G C -2.150 172.803 174.900 0.088 0.000 1.460 170 G CA -0.252 44.884 45.100 0.059 0.000 1.060 170 G HN -0.505 7.823 8.290 0.064 0.000 0.543 171 A N -2.143 120.776 122.820 0.164 0.000 2.512 171 A HA 0.241 nan 4.320 nan 0.000 0.294 171 A C -1.542 176.296 177.584 0.422 0.000 1.054 171 A CA -0.056 52.135 52.037 0.258 0.000 0.756 171 A CB 2.172 21.337 19.000 0.275 0.000 1.293 171 A HN -0.620 7.649 8.150 0.199 0.000 0.395 172 N N 1.068 119.926 118.700 0.263 0.000 2.415 172 N HA 0.391 nan 4.740 nan 0.000 0.248 172 N C -1.165 174.465 175.510 0.200 0.000 1.271 172 N CA 0.137 53.299 53.050 0.188 0.000 0.913 172 N CB 1.011 39.532 38.487 0.057 0.000 1.129 172 N HN 0.463 8.953 8.380 0.183 0.000 0.444 173 F N 1.225 121.048 119.950 -0.210 0.000 2.508 173 F HA 0.531 nan 4.527 nan 0.000 0.325 173 F C -1.940 173.663 175.800 -0.328 0.000 1.090 173 F CA -1.506 56.168 58.000 -0.544 0.000 0.945 173 F CB 3.323 41.911 39.000 -0.687 0.000 1.156 173 F HN 0.376 8.704 8.300 0.047 0.000 0.463 174 V N 7.681 127.082 119.914 -0.855 0.000 2.311 174 V HA 0.337 nan 4.120 nan 0.000 0.275 174 V C -1.338 174.192 176.094 -0.940 0.000 1.022 174 V CA -1.362 60.555 62.300 -0.637 0.000 0.830 174 V CB -0.017 31.581 31.823 -0.376 0.000 1.012 174 V HN 0.646 8.126 8.190 -1.005 0.107 0.452 175 L N 9.693 130.565 121.223 -0.584 0.000 2.278 175 L HA 0.314 nan 4.340 nan 0.000 0.287 175 L C -1.565 175.248 176.870 -0.096 0.000 1.072 175 L CA -0.505 54.163 54.840 -0.287 0.000 0.819 175 L CB 0.744 42.833 42.059 0.050 0.000 1.176 175 L HN 0.347 8.352 8.230 -0.375 0.000 0.435 176 K N 5.256 125.630 120.400 -0.044 0.000 2.507 176 K HA 0.479 nan 4.320 nan 0.000 0.252 176 K C -1.715 174.878 176.600 -0.011 0.000 0.943 176 K CA -0.950 55.322 56.287 -0.025 0.000 0.808 176 K CB 2.763 35.223 32.500 -0.067 0.000 1.142 176 K HN -0.096 8.139 8.250 -0.025 0.000 0.426 177 V N 4.023 123.906 119.914 -0.051 0.000 2.715 177 V HA 0.612 nan 4.120 nan 0.000 0.310 177 V C -1.736 174.288 176.094 -0.117 0.000 1.054 177 V CA -2.199 60.005 62.300 -0.159 0.000 0.928 177 V CB 2.610 34.340 31.823 -0.155 0.000 1.007 177 V HN 0.949 9.010 8.190 -0.029 0.111 0.437 178 K N 2.161 122.477 120.400 -0.140 0.000 2.569 178 K HA 0.380 nan 4.320 nan 0.000 0.259 178 K C -1.462 175.088 176.600 -0.084 0.000 0.932 178 K CA -0.515 55.720 56.287 -0.086 0.000 0.833 178 K CB 2.865 35.329 32.500 -0.060 0.000 1.340 178 K HN -0.135 7.990 8.250 -0.209 0.000 0.429 179 Q N 1.707 121.471 119.800 -0.059 0.000 2.286 179 Q HA 0.448 nan 4.340 nan 0.000 0.257 179 Q C -0.129 175.863 176.000 -0.015 0.000 0.941 179 Q CA -0.442 55.336 55.803 -0.043 0.000 0.912 179 Q CB 0.492 29.197 28.738 -0.055 0.000 1.192 179 Q HN 0.392 8.630 8.270 -0.053 0.000 0.410 180 V N 3.849 123.777 119.914 0.023 0.000 2.569 180 V HA 0.242 nan 4.120 nan 0.000 0.301 180 V C -0.306 175.856 176.094 0.113 0.000 1.044 180 V CA -0.691 61.642 62.300 0.054 0.000 0.874 180 V CB 1.793 33.653 31.823 0.063 0.000 1.002 180 V HN 0.840 8.939 8.190 0.044 0.118 0.424 181 S N 6.871 122.618 115.700 0.079 0.000 3.587 181 S HA -0.343 nan 4.470 nan 0.000 0.337 181 S C -0.008 174.574 174.600 -0.030 0.000 1.119 181 S CA 0.389 58.655 58.200 0.109 0.000 0.976 181 S CB -0.352 62.991 63.200 0.238 0.000 0.922 181 S HN 0.898 9.236 8.310 0.047 0.000 0.503 182 G N -3.826 104.881 108.800 -0.155 0.000 2.143 182 G HA2 -0.360 nan 3.960 nan 0.000 0.248 182 G HA3 -0.360 nan 3.960 nan 0.000 0.248 182 G C -1.388 173.101 174.900 -0.684 0.000 0.991 182 G CA 0.264 45.127 45.100 -0.395 0.000 0.689 182 G HN -0.130 8.090 8.290 -0.075 0.025 0.522 183 F N 0.069 120.019 119.950 0.000 0.000 2.529 183 F HA 0.232 nan 4.527 nan 0.000 0.320 183 F C -0.826 174.952 175.800 -0.037 0.000 1.118 183 F CA -2.426 55.574 58.000 0.001 0.000 0.915 183 F CB 3.104 42.117 39.000 0.022 0.000 1.161 183 F HN -0.414 7.715 8.300 0.014 0.179 0.445 184 S N 4.083 119.854 115.700 0.119 0.000 2.546 184 S HA -0.108 nan 4.470 nan 0.000 0.290 184 S C -1.282 173.225 174.600 -0.155 0.000 1.290 184 S CA 1.091 59.241 58.200 -0.084 0.000 1.069 184 S CB 0.280 63.406 63.200 -0.123 0.000 0.846 184 S HN 0.427 8.839 8.310 0.171 0.000 0.495 185 N N 5.169 123.722 118.700 -0.244 0.000 2.417 185 N HA 0.205 nan 4.740 nan 0.000 0.274 185 N C -0.694 174.629 175.510 -0.312 0.000 0.987 185 N CA -0.844 52.107 53.050 -0.164 0.000 0.912 185 N CB 1.759 40.224 38.487 -0.038 0.000 1.177 185 N HN 0.194 8.435 8.380 -0.232 0.000 0.490 186 Y N 3.149 123.505 120.300 0.093 0.000 2.461 186 Y HA -0.074 nan 4.550 nan 0.000 0.277 186 Y C 0.545 176.487 175.900 0.070 0.000 1.182 186 Y CA 0.841 58.997 58.100 0.094 0.000 1.276 186 Y CB -0.062 38.485 38.460 0.145 0.000 1.087 186 Y HN 0.454 8.834 8.280 0.166 0.000 0.519 187 D N -0.316 120.164 120.400 0.133 0.000 2.239 187 D HA -0.370 nan 4.640 nan 0.000 0.202 187 D C 1.139 177.478 176.300 0.065 0.000 0.993 187 D CA 3.121 57.179 54.000 0.098 0.000 0.874 187 D CB -0.876 39.962 40.800 0.062 0.000 0.922 187 D HN 0.353 8.711 8.370 0.090 0.066 0.464 188 E N -2.667 117.555 120.200 0.036 0.000 2.478 188 E HA -0.030 nan 4.350 nan 0.000 0.194 188 E C -0.185 176.388 176.600 -0.046 0.000 1.045 188 E CA -0.046 56.351 56.400 -0.005 0.000 0.868 188 E CB 0.215 29.899 29.700 -0.026 0.000 0.885 188 E HN -0.013 8.322 8.360 0.034 0.046 0.505 189 S N 0.873 116.558 115.700 -0.024 0.000 2.562 189 S HA -0.033 nan 4.470 nan 0.000 0.281 189 S C -1.767 172.727 174.600 -0.177 0.000 1.333 189 S CA 2.073 60.150 58.200 -0.204 0.000 1.052 189 S CB 0.562 63.747 63.200 -0.025 0.000 0.884 189 S HN -0.079 8.091 8.310 0.068 0.180 0.506 190 K N 0.938 121.086 120.400 -0.421 0.000 2.598 190 K HA 0.250 nan 4.320 nan 0.000 0.271 190 K C -1.771 174.757 176.600 -0.121 0.000 0.947 190 K CA -0.280 55.951 56.287 -0.093 0.000 0.854 190 K CB 3.303 35.791 32.500 -0.021 0.000 1.401 190 K HN 0.107 7.851 8.250 -0.844 0.000 0.415 191 F N 0.748 120.816 119.950 0.197 0.000 2.412 191 F HA 0.504 nan 4.527 nan 0.000 0.348 191 F C 0.273 176.129 175.800 0.094 0.000 1.102 191 F CA 0.341 58.467 58.000 0.209 0.000 1.196 191 F CB 0.956 40.080 39.000 0.205 0.000 1.144 191 F HN 0.196 8.773 8.300 0.462 0.000 0.541 192 L N 3.859 125.235 121.223 0.255 0.000 2.642 192 L HA 0.134 nan 4.340 nan 0.000 0.229 192 L C 0.285 177.248 176.870 0.155 0.000 1.179 192 L CA -0.522 54.406 54.840 0.147 0.000 0.834 192 L CB 0.995 43.107 42.059 0.089 0.000 1.515 192 L HN 0.209 8.611 8.230 0.287 0.000 0.512 193 N N -0.863 117.895 118.700 0.098 0.000 2.260 193 N HA -0.173 nan 4.740 nan 0.000 0.230 193 N C -1.112 174.451 175.510 0.087 0.000 1.323 193 N CA 0.351 53.448 53.050 0.079 0.000 0.897 193 N CB 0.200 38.719 38.487 0.054 0.000 1.146 193 N HN -0.019 8.407 8.380 0.076 0.000 0.460 194 Q N -1.828 118.012 119.800 0.067 0.000 2.368 194 Q HA 0.116 nan 4.340 nan 0.000 0.237 194 Q C -0.633 175.406 176.000 0.064 0.000 0.987 194 Q CA 0.301 56.144 55.803 0.067 0.000 0.896 194 Q CB 1.197 29.967 28.738 0.052 0.000 1.241 194 Q HN 0.258 8.561 8.270 0.055 0.000 0.485 195 S N -2.088 113.653 115.700 0.068 0.000 2.656 195 S HA 0.151 nan 4.470 nan 0.000 0.265 195 S C -2.203 172.434 174.600 0.061 0.000 1.110 195 S CA -0.737 57.499 58.200 0.060 0.000 0.821 195 S CB 1.571 64.799 63.200 0.046 0.000 1.099 195 S HN 0.018 8.372 8.310 0.073 0.000 0.471 196 A N -0.188 122.664 122.820 0.054 0.000 2.324 196 A HA 0.646 nan 4.320 nan 0.000 0.330 196 A C -0.908 176.652 177.584 -0.041 0.000 1.165 196 A CA -1.884 50.170 52.037 0.028 0.000 0.813 196 A CB 1.118 20.197 19.000 0.133 0.000 1.197 196 A HN 0.344 8.524 8.150 0.050 0.000 0.484 197 I N 2.524 123.022 120.570 -0.119 0.000 2.668 197 I HA -0.007 nan 4.170 nan 0.000 0.285 197 I C -0.842 175.181 176.117 -0.156 0.000 1.168 197 I CA -1.498 59.737 61.300 -0.108 0.000 1.424 197 I CB 0.042 37.982 38.000 -0.100 0.000 1.377 197 I HN 0.172 8.260 8.210 -0.203 0.000 0.560 198 P HA -0.057 nan 4.420 nan 0.000 0.269 198 P C -0.940 176.071 177.300 -0.481 0.000 1.209 198 P CA 0.687 63.656 63.100 -0.218 0.000 0.776 198 P CB 0.076 31.680 31.700 -0.160 0.000 0.876 199 N N -3.119 115.328 118.700 -0.421 0.000 2.900 199 N HA -0.398 nan 4.740 nan 0.000 0.240 199 N C 1.522 176.690 175.510 -0.570 0.000 0.953 199 N CA 1.864 54.558 53.050 -0.594 0.000 0.950 199 N CB -1.740 36.114 38.487 -1.054 0.000 1.102 199 N HN 0.173 8.407 8.380 -0.244 0.000 0.593 200 I N 0.552 120.894 120.570 -0.380 0.000 2.185 200 I HA -0.410 nan 4.170 nan 0.000 0.246 200 I C -0.763 175.430 176.117 0.127 0.000 1.088 200 I CA 2.580 63.835 61.300 -0.075 0.000 1.347 200 I CB -0.246 37.613 38.000 -0.236 0.000 1.041 200 I HN -0.514 7.389 8.210 -0.357 0.093 0.415 201 D N -3.887 116.618 120.400 0.175 0.000 2.352 201 D HA -0.080 nan 4.640 nan 0.000 0.232 201 D C -0.945 175.435 176.300 0.134 0.000 1.055 201 D CA 1.116 55.256 54.000 0.233 0.000 0.891 201 D CB -0.249 40.682 40.800 0.218 0.000 0.897 201 D HN -0.039 8.388 8.370 0.118 0.013 0.529 202 D N 0.103 120.567 120.400 0.107 0.000 2.232 202 D HA 0.108 nan 4.640 nan 0.000 0.242 202 D C 0.387 176.776 176.300 0.148 0.000 1.093 202 D CA -0.748 53.314 54.000 0.102 0.000 0.845 202 D CB 1.971 42.815 40.800 0.073 0.000 1.124 202 D HN -0.324 7.905 8.370 0.092 0.196 0.467 203 E N 5.371 125.632 120.200 0.101 0.000 2.085 203 E HA -0.326 nan 4.350 nan 0.000 0.194 203 E C 2.061 178.708 176.600 0.079 0.000 0.994 203 E CA 3.269 59.717 56.400 0.080 0.000 0.801 203 E CB -0.241 29.485 29.700 0.044 0.000 0.743 203 E HN 0.667 9.074 8.360 0.079 0.000 0.453 204 S N 0.222 115.975 115.700 0.088 0.000 2.356 204 S HA -0.260 nan 4.470 nan 0.000 0.223 204 S C 2.139 176.795 174.600 0.093 0.000 1.032 204 S CA 3.300 61.544 58.200 0.074 0.000 1.005 204 S CB -0.205 63.040 63.200 0.073 0.000 0.867 204 S HN -0.555 7.905 8.310 0.087 -0.098 0.449 205 F N 3.003 122.956 119.950 0.005 0.000 2.051 205 F HA -0.391 nan 4.527 nan 0.000 0.296 205 F C 1.230 177.032 175.800 0.003 0.000 1.122 205 F CA 3.230 61.230 58.000 0.000 0.000 1.201 205 F CB 0.143 39.142 39.000 -0.002 0.000 0.978 205 F HN -0.405 8.351 8.300 0.279 -0.288 0.472 206 Q N -0.871 119.093 119.800 0.273 0.000 2.077 206 Q HA -0.478 nan 4.340 nan 0.000 0.206 206 Q C 2.444 178.446 176.000 0.002 0.000 0.989 206 Q CA 3.815 59.703 55.803 0.142 0.000 0.853 206 Q CB -0.041 28.793 28.738 0.159 0.000 0.907 206 Q HN 0.455 8.962 8.270 0.394 0.000 0.418 207 K N -3.972 116.428 120.400 0.000 0.000 2.365 207 K HA -0.182 nan 4.320 nan 0.000 0.199 207 K C 2.216 178.817 176.600 0.002 0.000 1.045 207 K CA 1.928 58.213 56.287 -0.003 0.000 0.962 207 K CB -0.436 32.050 32.500 -0.023 0.000 0.759 207 K HN -0.148 8.012 8.250 0.029 0.108 0.469 208 E N 0.218 120.362 120.200 -0.094 0.000 2.230 208 E HA -0.162 nan 4.350 nan 0.000 0.192 208 E C 2.046 178.525 176.600 -0.201 0.000 0.987 208 E CA 2.160 58.479 56.400 -0.135 0.000 0.841 208 E CB 0.040 29.636 29.700 -0.172 0.000 0.783 208 E HN -0.560 7.574 8.360 -0.123 0.152 0.481 209 L N 0.434 121.474 121.223 -0.305 0.000 2.027 209 L HA -0.291 nan 4.340 nan 0.000 0.206 209 L C 1.912 178.714 176.870 -0.114 0.000 1.074 209 L CA 3.131 57.786 54.840 -0.308 0.000 0.745 209 L CB 0.045 41.859 42.059 -0.409 0.000 0.898 209 L HN -0.063 7.846 8.230 -0.357 0.106 0.433 210 F N -0.640 119.210 119.950 -0.167 0.000 2.269 210 F HA -0.328 nan 4.527 nan 0.000 0.301 210 F C 1.720 177.464 175.800 -0.094 0.000 1.082 210 F CA 3.181 61.119 58.000 -0.104 0.000 1.360 210 F CB 0.167 39.124 39.000 -0.071 0.000 1.041 210 F HN -0.097 8.265 8.300 0.104 0.000 0.512 211 E N -0.791 119.453 120.200 0.073 0.000 2.204 211 E HA -0.175 nan 4.350 nan 0.000 0.194 211 E C 1.063 177.582 176.600 -0.136 0.000 0.989 211 E CA 2.193 58.587 56.400 -0.011 0.000 0.824 211 E CB -0.417 29.284 29.700 0.001 0.000 0.756 211 E HN -0.379 7.927 8.360 0.101 0.115 0.477 212 Q N -3.666 116.033 119.800 -0.169 0.000 2.398 212 Q HA -0.112 nan 4.340 nan 0.000 0.204 212 Q C -0.346 175.532 176.000 -0.204 0.000 0.932 212 Q CA -0.005 55.681 55.803 -0.195 0.000 0.916 212 Q CB 0.769 29.371 28.738 -0.226 0.000 1.024 212 Q HN -0.574 7.455 8.270 -0.151 0.150 0.504 213 M N 0.762 120.203 119.600 -0.264 0.000 2.188 213 M HA -0.139 nan 4.480 nan 0.000 0.354 213 M C -0.245 175.887 176.300 -0.280 0.000 1.342 213 M CA 0.483 55.625 55.300 -0.264 0.000 1.117 213 M CB 0.520 32.914 32.600 -0.344 0.000 1.670 213 M HN -0.804 7.125 8.290 -0.313 0.173 0.466 214 V N -1.033 118.782 119.914 -0.164 0.000 3.170 214 V HA 0.331 nan 4.120 nan 0.000 0.309 214 V C -1.214 174.799 176.094 -0.136 0.000 1.071 214 V CA -3.014 59.200 62.300 -0.144 0.000 1.063 214 V CB 1.342 33.108 31.823 -0.095 0.000 1.123 214 V HN 0.202 8.631 8.190 -0.102 -0.301 0.464 215 D N 0.273 120.600 120.400 -0.121 0.000 2.365 215 D HA 0.106 nan 4.640 nan 0.000 0.237 215 D C 1.221 177.475 176.300 -0.076 0.000 1.190 215 D CA -0.479 53.466 54.000 -0.092 0.000 0.867 215 D CB -0.154 40.598 40.800 -0.079 0.000 1.050 215 D HN 0.241 8.539 8.370 -0.121 0.000 0.491 216 L N 4.343 125.540 121.223 -0.044 0.000 2.265 216 L HA -0.256 nan 4.340 nan 0.000 0.215 216 L C 1.494 178.341 176.870 -0.038 0.000 1.117 216 L CA 2.075 56.899 54.840 -0.026 0.000 0.782 216 L CB -0.450 41.642 42.059 0.055 0.000 0.914 216 L HN 0.338 8.548 8.230 -0.034 0.000 0.441 217 S N -1.640 114.042 115.700 -0.029 0.000 2.447 217 S HA -0.321 nan 4.470 nan 0.000 0.233 217 S C 1.881 176.445 174.600 -0.061 0.000 1.006 217 S CA 2.216 60.399 58.200 -0.029 0.000 0.957 217 S CB -0.368 62.821 63.200 -0.018 0.000 0.773 217 S HN -0.376 8.082 8.310 -0.025 -0.163 0.507 218 E N 2.484 122.635 120.200 -0.081 0.000 2.085 218 E HA -0.327 nan 4.350 nan 0.000 0.194 218 E C 2.000 178.523 176.600 -0.128 0.000 0.994 218 E CA 2.754 59.093 56.400 -0.103 0.000 0.801 218 E CB -0.183 29.447 29.700 -0.117 0.000 0.743 218 E HN -0.562 7.598 8.360 -0.078 0.153 0.453 219 M N -4.682 114.822 119.600 -0.160 0.000 2.446 219 M HA -0.204 nan 4.480 nan 0.000 0.263 219 M C 0.561 176.782 176.300 -0.132 0.000 1.066 219 M CA 2.642 57.822 55.300 -0.200 0.000 1.087 219 M CB 0.268 32.684 32.600 -0.306 0.000 1.406 219 M HN -0.587 7.601 8.290 -0.156 0.008 0.459 220 T N -7.898 106.603 114.554 -0.088 0.000 3.129 220 T HA 0.296 nan 4.350 nan 0.000 0.267 220 T C 0.368 175.031 174.700 -0.062 0.000 1.018 220 T CA -1.958 60.111 62.100 -0.052 0.000 0.903 220 T CB 0.079 68.936 68.868 -0.018 0.000 1.067 220 T HN -0.488 7.525 8.240 -0.084 0.177 0.549 221 S N 2.572 118.222 115.700 -0.083 0.000 2.546 221 S HA 0.050 nan 4.470 nan 0.000 0.265 221 S C 0.340 174.880 174.600 -0.100 0.000 1.190 221 S CA -0.336 57.807 58.200 -0.095 0.000 1.014 221 S CB 1.307 64.454 63.200 -0.089 0.000 1.087 221 S HN -0.609 7.541 8.310 -0.091 0.105 0.525 222 K N 0.579 120.917 120.400 -0.102 0.000 2.360 222 K HA -0.134 nan 4.320 nan 0.000 0.225 222 K C -1.153 175.375 176.600 -0.120 0.000 1.246 222 K CA 0.496 56.727 56.287 -0.094 0.000 1.198 222 K CB -1.052 31.400 32.500 -0.080 0.000 1.348 222 K HN 0.107 8.298 8.250 -0.098 0.000 0.232 223 D N 0.891 121.212 120.400 -0.131 0.000 2.360 223 D HA 0.048 nan 4.640 nan 0.000 0.210 223 D C -0.860 175.298 176.300 -0.237 0.000 1.047 223 D CA 0.844 54.724 54.000 -0.199 0.000 0.854 223 D CB 0.511 41.207 40.800 -0.173 0.000 0.936 223 D HN 0.110 8.359 8.370 -0.100 0.061 0.514 224 K N 0.321 120.653 120.400 -0.113 0.000 2.322 224 K HA 0.036 nan 4.320 nan 0.000 0.283 224 K C -0.203 176.378 176.600 -0.031 0.000 1.042 224 K CA -0.590 55.683 56.287 -0.024 0.000 0.958 224 K CB 0.042 32.601 32.500 0.097 0.000 0.984 224 K HN -0.559 7.583 8.250 -0.070 0.066 0.473 225 F N 4.137 124.099 119.950 0.019 0.000 2.574 225 F HA -0.224 nan 4.527 nan 0.000 0.332 225 F C 0.403 176.236 175.800 0.054 0.000 1.289 225 F CA 0.736 58.748 58.000 0.019 0.000 1.029 225 F CB -1.018 37.981 39.000 -0.002 0.000 1.346 225 F HN 0.482 8.932 8.300 0.250 0.000 0.647 226 K N 1.778 122.284 120.400 0.177 0.000 2.442 226 K HA -0.292 nan 4.320 nan 0.000 0.199 226 K C 0.719 177.434 176.600 0.192 0.000 1.044 226 K CA 1.395 57.780 56.287 0.163 0.000 0.941 226 K CB -0.399 32.162 32.500 0.102 0.000 0.759 226 K HN 0.037 8.333 8.250 0.099 0.013 0.472 227 S N 0.349 116.174 115.700 0.208 0.000 3.072 227 S HA 0.015 nan 4.470 nan 0.000 0.306 227 S C 0.412 175.127 174.600 0.192 0.000 1.207 227 S CA -2.102 56.209 58.200 0.186 0.000 1.008 227 S CB -0.988 62.306 63.200 0.156 0.000 1.390 227 S HN -0.520 7.860 8.310 0.239 0.074 0.523 228 F N 9.348 129.347 119.950 0.081 0.000 2.202 228 F HA -0.385 nan 4.527 nan 0.000 0.301 228 F C 0.710 176.539 175.800 0.049 0.000 1.082 228 F CA 3.628 61.667 58.000 0.064 0.000 1.313 228 F CB 0.352 39.381 39.000 0.049 0.000 1.024 228 F HN -0.060 8.423 8.300 0.355 0.030 0.495 229 E N -1.457 118.810 120.200 0.112 0.000 2.110 229 E HA -0.401 nan 4.350 nan 0.000 0.193 229 E C 2.061 178.593 176.600 -0.113 0.000 0.988 229 E CA 3.031 59.427 56.400 -0.006 0.000 0.804 229 E CB -0.929 28.841 29.700 0.116 0.000 0.745 229 E HN 0.332 8.844 8.360 0.285 0.019 0.458 230 E N 0.036 120.190 120.200 -0.076 0.000 2.031 230 E HA -0.286 nan 4.350 nan 0.000 0.193 230 E C 2.283 178.751 176.600 -0.220 0.000 0.994 230 E CA 2.892 59.212 56.400 -0.132 0.000 0.800 230 E CB -0.330 29.302 29.700 -0.113 0.000 0.752 230 E HN -0.763 7.484 8.360 -0.003 0.111 0.447 231 L N -1.465 119.620 121.223 -0.230 0.000 2.127 231 L HA -0.369 nan 4.340 nan 0.000 0.211 231 L C 2.063 178.814 176.870 -0.198 0.000 1.089 231 L CA 2.904 57.621 54.840 -0.206 0.000 0.757 231 L CB -0.628 41.352 42.059 -0.132 0.000 0.899 231 L HN -0.162 7.974 8.230 -0.156 0.000 0.434 232 N N -1.582 116.884 118.700 -0.391 0.000 2.207 232 N HA -0.226 nan 4.740 nan 0.000 0.182 232 N C 2.162 177.612 175.510 -0.099 0.000 1.020 232 N CA 3.353 56.203 53.050 -0.334 0.000 0.858 232 N CB 0.475 38.623 38.487 -0.565 0.000 0.991 232 N HN 0.319 8.182 8.380 -0.457 0.243 0.427 233 T N -0.157 114.335 114.554 -0.103 0.000 2.867 233 T HA -0.205 nan 4.350 nan 0.000 0.268 233 T C 1.835 176.503 174.700 -0.053 0.000 1.057 233 T CA 4.062 66.123 62.100 -0.065 0.000 1.136 233 T CB -0.466 68.363 68.868 -0.065 0.000 0.874 233 T HN 0.038 8.195 8.240 -0.138 0.000 0.466 234 K N 2.671 123.041 120.400 -0.050 0.000 2.025 234 K HA -0.255 nan 4.320 nan 0.000 0.207 234 K C 1.742 178.411 176.600 0.114 0.000 1.049 234 K CA 2.073 58.352 56.287 -0.013 0.000 0.933 234 K CB -0.632 31.819 32.500 -0.082 0.000 0.714 234 K HN -0.397 7.793 8.250 -0.086 0.009 0.438 235 F N -0.540 119.416 119.950 0.010 0.000 2.126 235 F HA -0.307 nan 4.527 nan 0.000 0.299 235 F C 1.705 177.435 175.800 -0.117 0.000 1.096 235 F CA 2.631 60.572 58.000 -0.099 0.000 1.255 235 F CB -0.194 38.639 39.000 -0.278 0.000 0.997 235 F HN 0.025 8.360 8.300 0.241 0.109 0.479 236 G N -2.490 106.223 108.800 -0.144 0.000 2.514 236 G HA2 -0.440 nan 3.960 nan 0.000 0.217 236 G HA3 -0.440 nan 3.960 nan 0.000 0.217 236 G C 1.499 176.282 174.900 -0.196 0.000 1.198 236 G CA 1.902 46.881 45.100 -0.201 0.000 0.780 236 G HN 0.164 8.259 8.290 -0.001 0.194 0.565 237 Q N -0.617 119.110 119.800 -0.122 0.000 2.364 237 Q HA -0.177 nan 4.340 nan 0.000 0.207 237 Q C 1.400 177.332 176.000 -0.113 0.000 0.970 237 Q CA 2.062 57.805 55.803 -0.100 0.000 0.888 237 Q CB -0.179 28.519 28.738 -0.066 0.000 0.951 237 Q HN -0.068 8.148 8.270 -0.091 0.000 0.469 238 V N -1.561 118.271 119.914 -0.138 0.000 2.788 238 V HA -0.095 nan 4.120 nan 0.000 0.251 238 V C 0.039 176.017 176.094 -0.193 0.000 1.068 238 V CA 1.823 64.048 62.300 -0.126 0.000 1.090 238 V CB -0.021 31.764 31.823 -0.065 0.000 0.710 238 V HN -0.525 7.442 8.190 -0.146 0.135 0.467 239 M N 0.000 119.390 119.600 -0.350 0.000 2.572 239 M HA 0.000 nan 4.480 nan 0.000 0.227 239 M CA 0.000 55.073 55.300 -0.379 0.000 0.988 239 M CB 0.000 32.141 32.600 -0.765 0.000 1.302 239 M HN 0.000 7.935 8.290 -0.415 0.106 0.411