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 3cle_1_H DATA FIRST_RESID 1 DATA SEQUENCE QAQLQESGAE LVRPGASVKM ScKASGYRFT SYNMHWVKQT PRQGLEWIGA DATA SEQUENCE IPGNGDTSYN QKFKGKATLT VDKSSSTAYM QLTSEDSAVY FcARGRLSLF DATA SEQUENCE DYWGQGSTLT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.962 176.000 -0.064 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 2 A N 2.091 124.749 122.820 -0.271 0.000 2.462 2 A HA 0.471 4.791 4.320 0.000 0.000 0.243 2 A C -0.057 177.346 177.584 -0.301 0.000 1.076 2 A CA 0.436 52.228 52.037 -0.408 0.000 0.773 2 A CB 0.674 18.934 19.000 -1.233 0.000 1.010 2 A HN 0.234 nan 8.150 nan 0.000 0.493 3 Q N 1.395 121.154 119.800 -0.068 0.000 2.309 3 Q HA 0.476 4.816 4.340 0.000 0.000 0.273 3 Q C -2.093 173.935 176.000 0.047 0.000 1.040 3 Q CA -0.409 55.404 55.803 0.016 0.000 0.834 3 Q CB 1.781 30.534 28.738 0.025 0.000 1.345 3 Q HN 0.757 nan 8.270 nan 0.000 0.414 4 L N 3.116 124.380 121.223 0.068 0.000 2.294 4 L HA 0.444 4.785 4.340 0.000 0.000 0.283 4 L C -0.148 176.741 176.870 0.032 0.000 1.015 4 L CA -0.394 54.471 54.840 0.041 0.000 0.831 4 L CB 1.809 43.892 42.059 0.039 0.000 1.217 4 L HN 0.494 nan 8.230 nan 0.000 0.420 5 Q N 3.937 123.735 119.800 -0.003 0.000 2.430 5 Q HA 0.259 4.599 4.340 0.000 0.000 0.245 5 Q C -0.641 175.361 176.000 0.004 0.000 1.021 5 Q CA -0.373 55.432 55.803 0.004 0.000 0.867 5 Q CB 0.941 29.671 28.738 -0.014 0.000 1.210 5 Q HN 0.547 nan 8.270 nan 0.000 0.487 6 E N 1.264 121.484 120.200 0.033 0.000 2.319 6 E HA 0.198 4.548 4.350 0.000 0.000 0.268 6 E C -0.199 176.437 176.600 0.059 0.000 1.050 6 E CA -0.399 56.033 56.400 0.053 0.000 0.878 6 E CB 1.152 30.897 29.700 0.075 0.000 1.066 6 E HN 0.688 nan 8.360 nan 0.000 0.406 7 S N 0.552 116.300 115.700 0.080 0.000 2.608 7 S HA 0.311 4.781 4.470 0.000 0.000 0.261 7 S C 0.645 175.282 174.600 0.062 0.000 1.314 7 S CA -0.701 57.541 58.200 0.070 0.000 0.992 7 S CB 0.936 64.189 63.200 0.088 0.000 0.935 7 S HN 0.605 nan 8.310 nan 0.000 0.564 8 G N -0.269 108.560 108.800 0.049 0.000 2.653 8 G HA2 0.514 4.474 3.960 0.000 0.000 0.265 8 G HA3 0.514 4.474 3.960 0.000 0.000 0.265 8 G C 0.252 175.178 174.900 0.043 0.000 1.237 8 G CA -0.554 44.570 45.100 0.040 0.000 0.946 8 G HN 1.178 nan 8.290 nan 0.000 0.522 9 A N -0.781 122.060 122.820 0.035 0.000 2.492 9 A HA 0.475 4.795 4.320 0.000 0.000 0.236 9 A C 0.267 177.878 177.584 0.044 0.000 1.078 9 A CA 0.587 52.648 52.037 0.040 0.000 0.773 9 A CB 0.323 19.340 19.000 0.028 0.000 1.023 9 A HN 0.658 nan 8.150 nan 0.000 0.504 10 E N -0.400 119.834 120.200 0.057 0.000 2.314 10 E HA 0.661 5.011 4.350 0.000 0.000 0.272 10 E C -1.652 174.996 176.600 0.080 0.000 0.884 10 E CA -0.330 56.104 56.400 0.057 0.000 0.753 10 E CB 1.519 31.245 29.700 0.045 0.000 1.213 10 E HN 0.519 nan 8.360 nan 0.000 0.432 11 L N 4.395 125.670 121.223 0.088 0.000 2.406 11 L HA 0.674 5.014 4.340 0.000 0.000 0.270 11 L C -0.994 175.949 176.870 0.122 0.000 0.982 11 L CA -1.019 53.904 54.840 0.139 0.000 0.843 11 L CB 1.423 43.581 42.059 0.165 0.000 1.225 11 L HN 0.428 nan 8.230 nan 0.000 0.412 12 V N 1.040 121.021 119.914 0.111 0.000 3.159 12 V HA 0.696 4.817 4.120 0.000 0.000 0.308 12 V C -0.750 175.375 176.094 0.053 0.000 1.190 12 V CA -1.009 61.332 62.300 0.069 0.000 1.037 12 V CB 2.239 34.085 31.823 0.039 0.000 1.060 12 V HN 0.810 nan 8.190 nan 0.000 0.437 13 R N 1.239 121.753 120.500 0.023 0.000 2.532 13 R HA 0.670 5.010 4.340 0.000 0.000 0.272 13 R C -2.727 173.570 176.300 -0.004 0.000 1.032 13 R CA -1.813 54.284 56.100 -0.005 0.000 1.089 13 R CB 0.203 30.490 30.300 -0.021 0.000 1.098 13 R HN 0.500 nan 8.270 nan 0.000 0.526 14 P HA -0.089 nan 4.420 nan 0.000 0.267 14 P C 0.686 177.980 177.300 -0.010 0.000 1.195 14 P CA 1.567 64.661 63.100 -0.009 0.000 0.773 14 P CB 0.354 32.044 31.700 -0.017 0.000 0.837 15 G N 0.170 108.965 108.800 -0.008 0.000 2.267 15 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 15 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 15 G C 0.596 175.489 174.900 -0.013 0.000 0.998 15 G CA 0.240 45.333 45.100 -0.011 0.000 0.620 15 G HN 0.862 nan 8.290 nan 0.000 0.529 16 A N -0.437 122.377 122.820 -0.010 0.000 2.292 16 A HA 0.779 5.099 4.320 0.000 0.000 0.265 16 A C 0.779 178.352 177.584 -0.019 0.000 1.133 16 A CA 1.168 53.198 52.037 -0.012 0.000 0.807 16 A CB 0.743 19.741 19.000 -0.004 0.000 1.102 16 A HN 1.785 nan 8.150 nan 0.000 0.502 17 S N -1.203 114.481 115.700 -0.026 0.000 2.720 17 S HA 0.514 4.984 4.470 0.000 0.000 0.278 17 S C -0.791 173.781 174.600 -0.047 0.000 1.172 17 S CA -0.086 58.089 58.200 -0.041 0.000 1.019 17 S CB 0.526 63.699 63.200 -0.045 0.000 1.049 17 S HN 1.820 nan 8.310 nan 0.000 0.483 18 V N 2.432 122.309 119.914 -0.062 0.000 2.850 18 V HA 0.797 4.917 4.120 0.000 0.000 0.315 18 V C -0.471 175.570 176.094 -0.087 0.000 1.064 18 V CA -0.912 61.351 62.300 -0.062 0.000 0.979 18 V CB 1.691 33.481 31.823 -0.056 0.000 1.039 18 V HN 0.896 nan 8.190 nan 0.000 0.452 19 K N 3.096 123.458 120.400 -0.063 0.000 2.616 19 K HA 0.594 4.914 4.320 0.000 0.000 0.241 19 K C -0.806 175.802 176.600 0.014 0.000 0.961 19 K CA -0.500 55.752 56.287 -0.058 0.000 0.942 19 K CB 1.312 33.769 32.500 -0.072 0.000 1.153 19 K HN 0.899 nan 8.250 nan 0.000 0.452 20 M N 2.215 121.810 119.600 -0.010 0.000 2.255 20 M HA 0.223 4.703 4.480 0.000 0.000 0.336 20 M C 0.086 176.518 176.300 0.219 0.000 1.135 20 M CA -0.227 55.125 55.300 0.086 0.000 1.145 20 M CB 1.643 34.283 32.600 0.066 0.000 1.473 20 M HN 0.667 nan 8.290 nan 0.000 0.462 21 S N 0.717 116.562 115.700 0.242 0.000 2.638 21 S HA 0.730 5.200 4.470 0.000 0.000 0.302 21 S C -1.030 173.662 174.600 0.152 0.000 1.096 21 S CA -0.967 57.325 58.200 0.152 0.000 0.953 21 S CB 2.063 65.316 63.200 0.089 0.000 1.107 21 S HN 0.909 nan 8.310 nan 0.000 0.503 22 c N 2.119 120.721 118.600 0.003 0.000 2.919 22 c HA 0.556 5.126 4.570 0.000 0.000 0.337 22 c C -0.543 173.458 174.090 -0.149 0.000 1.039 22 c CA -0.544 55.757 56.329 -0.046 0.000 1.373 22 c CB -0.525 41.911 42.510 -0.123 0.000 1.843 22 c HN 1.058 nan 8.230 nan 0.000 0.493 23 K N 3.914 124.226 120.400 -0.146 0.000 2.297 23 K HA 0.663 4.983 4.320 0.000 0.000 0.286 23 K C 0.128 176.615 176.600 -0.188 0.000 1.053 23 K CA 0.085 56.245 56.287 -0.210 0.000 0.940 23 K CB 0.962 33.372 32.500 -0.151 0.000 1.019 23 K HN 0.840 nan 8.250 nan 0.000 0.475 24 A N 2.785 125.422 122.820 -0.305 0.000 2.312 24 A HA 0.618 4.938 4.320 0.000 0.000 0.328 24 A C -0.846 176.565 177.584 -0.288 0.000 1.158 24 A CA -0.508 51.394 52.037 -0.224 0.000 0.821 24 A CB 1.076 19.973 19.000 -0.171 0.000 1.170 24 A HN 0.798 nan 8.150 nan 0.000 0.490 25 S N -0.120 115.465 115.700 -0.192 0.000 2.565 25 S HA 0.707 5.177 4.470 0.000 0.000 0.269 25 S C 0.336 174.894 174.600 -0.070 0.000 1.153 25 S CA 0.232 58.328 58.200 -0.172 0.000 0.835 25 S CB 1.051 64.188 63.200 -0.105 0.000 1.122 25 S HN 2.642 nan 8.310 nan 0.000 0.462 26 G N 0.082 108.851 108.800 -0.052 0.000 2.175 26 G HA2 -0.079 3.881 3.960 0.000 0.000 0.244 26 G HA3 -0.079 3.881 3.960 0.000 0.000 0.244 26 G C -0.251 174.734 174.900 0.142 0.000 0.982 26 G CA 0.973 46.095 45.100 0.037 0.000 0.641 26 G HN 2.195 nan 8.290 nan 0.000 0.527 27 Y N -2.637 117.647 120.300 -0.027 0.000 2.788 27 Y HA 0.757 5.308 4.550 0.000 0.000 0.335 27 Y C -0.260 175.701 175.900 0.102 0.000 1.287 27 Y CA -1.560 56.558 58.100 0.030 0.000 1.068 27 Y CB 0.475 38.932 38.460 -0.005 0.000 1.340 27 Y HN 0.151 nan 8.280 nan 0.000 0.449 28 R N 2.064 122.719 120.500 0.258 0.000 2.272 28 R HA 0.171 4.512 4.340 0.000 0.000 0.334 28 R C 0.288 176.693 176.300 0.175 0.000 1.117 28 R CA -0.288 55.894 56.100 0.137 0.000 0.966 28 R CB -0.239 30.145 30.300 0.140 0.000 1.049 28 R HN 0.803 nan 8.270 nan 0.000 0.477 29 F N 3.177 122.974 119.950 -0.254 0.000 2.115 29 F HA -0.277 4.250 4.527 0.000 0.000 0.300 29 F C 2.040 177.872 175.800 0.055 0.000 1.092 29 F CA 2.538 60.421 58.000 -0.194 0.000 1.245 29 F CB -0.201 38.662 39.000 -0.229 0.000 0.995 29 F HN 0.545 nan 8.300 nan 0.000 0.481 30 T N -3.389 111.132 114.554 -0.055 0.000 3.160 30 T HA 0.017 4.367 4.350 0.000 0.000 0.257 30 T C 1.803 176.423 174.700 -0.134 0.000 1.147 30 T CA 0.903 62.905 62.100 -0.164 0.000 1.064 30 T CB -0.370 68.462 68.868 -0.059 0.000 0.949 30 T HN 0.206 nan 8.240 nan 0.000 0.526 31 S N -0.030 115.614 115.700 -0.093 0.000 2.524 31 S HA 0.317 4.787 4.470 0.000 0.000 0.216 31 S C -0.527 173.752 174.600 -0.535 0.000 0.987 31 S CA -0.339 57.674 58.200 -0.312 0.000 0.909 31 S CB -0.024 62.928 63.200 -0.413 0.000 0.781 31 S HN 0.663 nan 8.310 nan 0.000 0.521 32 Y N 0.980 121.281 120.300 0.002 0.000 2.545 32 Y HA 0.483 5.033 4.550 0.000 0.000 0.348 32 Y C -0.089 175.766 175.900 -0.075 0.000 1.002 32 Y CA -1.570 56.520 58.100 -0.017 0.000 1.039 32 Y CB 0.725 39.175 38.460 -0.017 0.000 1.271 32 Y HN -0.152 nan 8.280 nan 0.000 0.467 33 N N 1.360 120.134 118.700 0.123 0.000 2.530 33 N HA 0.313 5.053 4.740 0.000 0.000 0.273 33 N C -0.974 174.544 175.510 0.014 0.000 1.173 33 N CA -0.315 52.743 53.050 0.014 0.000 0.967 33 N CB 0.637 39.150 38.487 0.045 0.000 1.109 33 N HN 0.525 nan 8.380 nan 0.000 0.453 34 M N 2.571 122.112 119.600 -0.098 0.000 2.205 34 M HA 0.287 4.767 4.480 0.000 0.000 0.344 34 M C -0.934 175.240 176.300 -0.209 0.000 1.085 34 M CA -0.265 54.970 55.300 -0.109 0.000 1.001 34 M CB 0.504 33.088 32.600 -0.027 0.000 1.626 34 M HN 0.494 nan 8.290 nan 0.000 0.442 35 H N 2.530 121.360 119.070 -0.401 0.000 2.616 35 H HA 0.469 5.025 4.556 0.000 0.000 0.353 35 H C -1.508 173.535 175.328 -0.475 0.000 1.170 35 H CA -0.393 55.472 56.048 -0.306 0.000 1.212 35 H CB 1.367 30.836 29.762 -0.488 0.000 1.653 35 H HN 0.688 nan 8.280 nan 0.000 0.537 36 W N 0.783 122.010 121.300 -0.122 0.000 2.883 36 W HA 0.475 5.135 4.660 0.000 0.000 0.335 36 W C -1.009 175.489 176.519 -0.034 0.000 1.083 36 W CA -0.445 56.854 57.345 -0.076 0.000 1.233 36 W CB 1.586 30.975 29.460 -0.118 0.000 1.412 36 W HN 0.151 nan 8.180 nan 0.000 0.490 37 V N 2.632 122.746 119.914 0.332 0.000 2.823 37 V HA 0.505 4.625 4.120 0.000 0.000 0.312 37 V C -0.544 175.720 176.094 0.284 0.000 1.072 37 V CA -1.571 60.930 62.300 0.335 0.000 0.937 37 V CB 1.994 34.117 31.823 0.500 0.000 1.013 37 V HN 0.422 nan 8.190 nan 0.000 0.430 38 K N 2.967 123.427 120.400 0.101 0.000 2.221 38 K HA 0.643 4.963 4.320 0.000 0.000 0.258 38 K C -0.906 175.705 176.600 0.019 0.000 0.944 38 K CA -0.541 55.650 56.287 -0.159 0.000 0.823 38 K CB 1.832 34.193 32.500 -0.233 0.000 1.113 38 K HN 0.783 nan 8.250 nan 0.000 0.431 39 Q N 2.304 122.078 119.800 -0.045 0.000 2.337 39 Q HA 0.404 4.744 4.340 0.000 0.000 0.270 39 Q C -1.642 174.371 176.000 0.022 0.000 1.043 39 Q CA -0.565 55.292 55.803 0.090 0.000 0.794 39 Q CB 2.331 31.228 28.738 0.265 0.000 1.281 39 Q HN 0.685 nan 8.270 nan 0.000 0.446 40 T N 4.159 118.751 114.554 0.063 0.000 2.982 40 T HA 0.307 4.657 4.350 0.000 0.000 0.321 40 T C -2.239 172.502 174.700 0.069 0.000 1.229 40 T CA -0.932 61.203 62.100 0.059 0.000 1.044 40 T CB 1.679 70.586 68.868 0.065 0.000 1.184 40 T HN 0.484 nan 8.240 nan 0.000 0.477 41 P HA -0.127 nan 4.420 nan 0.000 0.218 41 P C 1.217 178.551 177.300 0.057 0.000 1.148 41 P CA 0.945 64.080 63.100 0.059 0.000 0.822 41 P CB 0.557 32.292 31.700 0.058 0.000 0.784 42 R N -0.255 120.281 120.500 0.060 0.000 2.100 42 R HA -0.024 4.316 4.340 0.000 0.000 0.220 42 R C 2.101 178.439 176.300 0.064 0.000 1.091 42 R CA 1.112 57.246 56.100 0.057 0.000 0.986 42 R CB 0.009 30.342 30.300 0.054 0.000 0.888 42 R HN 0.040 nan 8.270 nan 0.000 0.444 43 Q N -1.009 118.838 119.800 0.079 0.000 2.317 43 Q HA 0.231 4.571 4.340 0.000 0.000 0.220 43 Q C 0.237 176.300 176.000 0.105 0.000 0.873 43 Q CA 0.538 56.398 55.803 0.096 0.000 0.936 43 Q CB 1.428 30.240 28.738 0.122 0.000 1.105 43 Q HN 0.509 nan 8.270 nan 0.000 0.520 44 G N 0.307 109.163 108.800 0.094 0.000 2.562 44 G HA2 -0.313 3.647 3.960 0.000 0.000 0.250 44 G HA3 -0.313 3.647 3.960 0.000 0.000 0.250 44 G C -0.731 174.246 174.900 0.128 0.000 1.269 44 G CA -0.274 44.883 45.100 0.095 0.000 0.919 44 G HN 0.205 nan 8.290 nan 0.000 0.574 45 L N 1.213 122.518 121.223 0.137 0.000 2.319 45 L HA 0.498 4.838 4.340 0.000 0.000 0.280 45 L C 0.464 177.472 176.870 0.231 0.000 1.099 45 L CA 0.035 54.990 54.840 0.192 0.000 0.828 45 L CB 0.881 43.049 42.059 0.183 0.000 1.150 45 L HN 0.551 nan 8.230 nan 0.000 0.442 46 E N 2.710 123.074 120.200 0.273 0.000 2.218 46 E HA 0.121 4.471 4.350 0.000 0.000 0.263 46 E C -1.476 175.339 176.600 0.358 0.000 0.879 46 E CA -0.772 55.834 56.400 0.344 0.000 0.762 46 E CB 1.989 31.946 29.700 0.429 0.000 1.166 46 E HN 0.413 nan 8.360 nan 0.000 0.415 47 W N 5.011 126.458 121.300 0.245 0.000 2.303 47 W HA 0.171 4.831 4.660 0.000 0.000 0.318 47 W C -0.037 176.596 176.519 0.189 0.000 1.362 47 W CA 0.125 57.614 57.345 0.240 0.000 1.234 47 W CB 0.373 29.991 29.460 0.264 0.000 1.248 47 W HN 0.655 nan 8.180 nan 0.000 0.546 48 I N 4.365 124.619 120.570 -0.528 0.000 2.729 48 I HA 0.353 4.523 4.170 0.000 0.000 0.256 48 I C 1.408 176.955 176.117 -0.949 0.000 1.115 48 I CA 0.858 61.760 61.300 -0.664 0.000 1.446 48 I CB -0.317 37.344 38.000 -0.565 0.000 1.176 48 I HN 0.564 nan 8.210 nan 0.000 0.446 49 G N 0.040 107.961 108.800 -1.466 0.000 2.322 49 G HA2 0.637 4.597 3.960 0.000 0.000 0.295 49 G HA3 0.637 4.597 3.960 0.000 0.000 0.295 49 G C -2.122 172.344 174.900 -0.724 0.000 1.369 49 G CA 0.075 44.329 45.100 -1.410 0.000 0.821 49 G HN 0.280 nan 8.290 nan 0.000 0.536 50 A N -0.833 121.739 122.820 -0.413 0.000 2.539 50 A HA 0.921 5.241 4.320 0.000 0.000 0.296 50 A C -0.666 176.755 177.584 -0.271 0.000 1.073 50 A CA -0.297 51.532 52.037 -0.347 0.000 0.700 50 A CB 1.648 20.337 19.000 -0.519 0.000 1.296 50 A HN 1.615 nan 8.150 nan 0.000 0.405 51 I N 0.382 120.831 120.570 -0.202 0.000 4.300 51 I HA 0.645 4.815 4.170 0.000 0.000 0.225 51 I C -1.959 174.088 176.117 -0.118 0.000 0.969 51 I CA -1.899 59.325 61.300 -0.126 0.000 1.550 51 I CB 2.700 40.668 38.000 -0.054 0.000 1.257 51 I HN 0.502 nan 8.210 nan 0.000 0.395 52 P HA 0.200 nan 4.420 nan 0.000 0.474 52 P C 0.911 178.126 177.300 -0.141 0.000 1.161 52 P CA 0.453 63.400 63.100 -0.255 0.000 1.921 52 P CB 1.364 32.597 31.700 -0.778 0.000 1.367 53 G N 2.710 111.430 108.800 -0.132 0.000 2.459 53 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 53 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 53 G C 1.195 176.074 174.900 -0.036 0.000 1.183 53 G CA 1.744 46.799 45.100 -0.075 0.000 0.776 53 G HN 0.450 nan 8.290 nan 0.000 0.552 54 N N -2.068 116.614 118.700 -0.031 0.000 2.166 54 N HA 0.310 5.050 4.740 0.000 0.000 0.213 54 N C 1.365 176.875 175.510 0.000 0.000 1.222 54 N CA 1.011 54.056 53.050 -0.010 0.000 0.900 54 N CB 0.397 38.879 38.487 -0.008 0.000 1.055 54 N HN 0.640 nan 8.380 nan 0.000 0.515 55 G N -0.377 108.418 108.800 -0.007 0.000 2.176 55 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 55 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 55 G C -0.761 174.144 174.900 0.008 0.000 0.986 55 G CA 0.065 45.170 45.100 0.009 0.000 0.643 55 G HN 0.395 nan 8.290 nan 0.000 0.522 56 D N 1.513 121.914 120.400 0.001 0.000 2.449 56 D HA 0.486 5.127 4.640 0.000 0.000 0.236 56 D C 1.035 177.330 176.300 -0.009 0.000 1.149 56 D CA 1.579 55.585 54.000 0.010 0.000 0.878 56 D CB 1.124 41.930 40.800 0.009 0.000 1.198 56 D HN 0.653 nan 8.370 nan 0.000 0.446 57 T N -2.092 112.467 114.554 0.008 0.000 2.903 57 T HA 0.680 5.030 4.350 0.000 0.000 0.299 57 T C -0.553 174.134 174.700 -0.022 0.000 1.093 57 T CA -0.889 61.169 62.100 -0.070 0.000 1.002 57 T CB 1.482 70.273 68.868 -0.127 0.000 1.127 57 T HN 0.065 nan 8.240 nan 0.000 0.488 58 S N 0.868 116.495 115.700 -0.120 0.000 2.532 58 S HA 0.704 5.174 4.470 0.000 0.000 0.299 58 S C -1.698 172.829 174.600 -0.122 0.000 1.105 58 S CA -0.642 57.599 58.200 0.068 0.000 1.018 58 S CB 0.657 64.007 63.200 0.249 0.000 1.021 58 S HN 0.654 nan 8.310 nan 0.000 0.483 59 Y N 1.428 121.776 120.300 0.081 0.000 2.485 59 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 59 Y C 0.363 176.332 175.900 0.116 0.000 0.998 59 Y CA -1.095 56.989 58.100 -0.026 0.000 1.059 59 Y CB 1.060 39.517 38.460 -0.004 0.000 1.234 59 Y HN 0.531 nan 8.280 nan 0.000 0.461 60 N N 2.509 121.353 118.700 0.240 0.000 2.442 60 N HA -0.016 4.725 4.740 0.000 0.000 0.265 60 N C 0.905 176.603 175.510 0.313 0.000 1.138 60 N CA 0.340 53.636 53.050 0.409 0.000 0.956 60 N CB 0.978 39.771 38.487 0.510 0.000 1.067 60 N HN 0.715 nan 8.380 nan 0.000 0.474 61 Q N 3.143 123.084 119.800 0.235 0.000 2.182 61 Q HA -0.285 4.055 4.340 0.000 0.000 0.213 61 Q C 1.192 177.222 176.000 0.049 0.000 1.000 61 Q CA 1.773 57.652 55.803 0.126 0.000 0.889 61 Q CB -0.123 28.673 28.738 0.097 0.000 0.932 61 Q HN 0.704 nan 8.270 nan 0.000 0.415 62 K N -0.680 119.723 120.400 0.005 0.000 2.211 62 K HA -0.132 4.188 4.320 0.000 0.000 0.204 62 K C 1.117 177.443 176.600 -0.455 0.000 1.047 62 K CA 1.106 57.242 56.287 -0.251 0.000 0.935 62 K CB 0.014 32.290 32.500 -0.374 0.000 0.728 62 K HN 0.111 nan 8.250 nan 0.000 0.452 63 F N 0.410 120.405 119.950 0.074 0.000 2.661 63 F HA 0.241 4.768 4.527 0.000 0.000 0.306 63 F C 0.185 175.984 175.800 -0.002 0.000 1.094 63 F CA -0.566 57.466 58.000 0.054 0.000 1.254 63 F CB 0.492 39.540 39.000 0.079 0.000 1.040 63 F HN -0.244 nan 8.300 nan 0.000 0.562 64 K N 0.870 121.318 120.400 0.080 0.000 2.402 64 K HA 0.347 4.667 4.320 0.000 0.000 0.285 64 K C 1.192 177.727 176.600 -0.109 0.000 1.054 64 K CA 1.099 57.332 56.287 -0.091 0.000 1.001 64 K CB 0.079 32.544 32.500 -0.058 0.000 0.946 64 K HN 0.410 nan 8.250 nan 0.000 0.473 65 G N 3.741 112.435 108.800 -0.178 0.000 2.254 65 G HA2 -0.306 3.654 3.960 0.000 0.000 0.225 65 G HA3 -0.306 3.654 3.960 0.000 0.000 0.225 65 G C 0.868 175.726 174.900 -0.069 0.000 1.003 65 G CA 0.505 45.534 45.100 -0.119 0.000 0.622 65 G HN 0.644 nan 8.290 nan 0.000 0.507 66 K N 0.929 121.318 120.400 -0.019 0.000 2.168 66 K HA 0.702 5.023 4.320 0.000 0.000 0.201 66 K C 1.168 177.780 176.600 0.020 0.000 1.049 66 K CA 1.637 57.945 56.287 0.036 0.000 0.974 66 K CB 0.105 32.688 32.500 0.139 0.000 0.792 66 K HN 1.037 nan 8.250 nan 0.000 0.463 67 A N -0.029 122.812 122.820 0.036 0.000 2.355 67 A HA 0.658 4.978 4.320 0.000 0.000 0.324 67 A C -1.098 176.504 177.584 0.030 0.000 1.117 67 A CA -0.643 51.397 52.037 0.005 0.000 0.785 67 A CB 1.737 20.751 19.000 0.024 0.000 1.254 67 A HN 0.164 nan 8.150 nan 0.000 0.453 68 T N 2.260 116.814 114.554 -0.000 0.000 2.881 68 T HA 0.558 4.908 4.350 0.000 0.000 0.290 68 T C -0.762 173.940 174.700 0.003 0.000 1.000 68 T CA -0.201 61.942 62.100 0.071 0.000 0.978 68 T CB 0.701 69.554 68.868 -0.025 0.000 0.997 68 T HN 0.481 nan 8.240 nan 0.000 0.443 69 L N 3.609 124.882 121.223 0.083 0.000 2.329 69 L HA 0.822 5.162 4.340 0.000 0.000 0.279 69 L C 0.564 177.447 176.870 0.021 0.000 1.014 69 L CA -0.796 53.988 54.840 -0.093 0.000 0.814 69 L CB 1.833 43.753 42.059 -0.233 0.000 1.257 69 L HN 0.803 nan 8.230 nan 0.000 0.424 70 T N -0.323 114.274 114.554 0.072 0.000 2.754 70 T HA 0.811 5.161 4.350 0.000 0.000 0.296 70 T C -0.625 174.228 174.700 0.256 0.000 1.205 70 T CA -0.697 61.488 62.100 0.141 0.000 1.009 70 T CB 2.059 71.001 68.868 0.124 0.000 1.368 70 T HN 0.588 nan 8.240 nan 0.000 0.509 71 V N -2.045 118.033 119.914 0.274 0.000 3.216 71 V HA 0.836 4.956 4.120 0.000 0.000 0.302 71 V C -2.114 174.177 176.094 0.328 0.000 1.286 71 V CA -0.884 61.625 62.300 0.349 0.000 1.048 71 V CB 2.167 34.196 31.823 0.343 0.000 1.081 71 V HN 1.099 nan 8.190 nan 0.000 0.442 72 D N 1.173 121.765 120.400 0.321 0.000 2.440 72 D HA 0.421 5.061 4.640 0.000 0.000 0.252 72 D C 0.728 177.139 176.300 0.186 0.000 1.180 72 D CA -0.416 53.720 54.000 0.227 0.000 0.894 72 D CB 1.881 42.823 40.800 0.237 0.000 1.111 72 D HN 0.681 nan 8.370 nan 0.000 0.544 73 K N 0.877 121.402 120.400 0.208 0.000 2.063 73 K HA -0.100 4.220 4.320 0.000 0.000 0.208 73 K C 1.744 178.411 176.600 0.110 0.000 1.048 73 K CA 1.011 57.434 56.287 0.226 0.000 0.928 73 K CB 0.081 32.674 32.500 0.156 0.000 0.713 73 K HN 0.205 nan 8.250 nan 0.000 0.442 74 S N 1.028 116.764 115.700 0.059 0.000 2.382 74 S HA -0.094 4.376 4.470 0.000 0.000 0.228 74 S C 1.835 176.416 174.600 -0.031 0.000 1.027 74 S CA 1.628 59.838 58.200 0.017 0.000 0.991 74 S CB -0.096 63.115 63.200 0.018 0.000 0.823 74 S HN 0.446 nan 8.310 nan 0.000 0.469 75 S N 0.311 115.978 115.700 -0.055 0.000 2.582 75 S HA 0.290 4.760 4.470 0.000 0.000 0.234 75 S C 0.467 174.897 174.600 -0.283 0.000 0.961 75 S CA -0.052 58.078 58.200 -0.117 0.000 0.953 75 S CB -0.116 63.047 63.200 -0.062 0.000 0.800 75 S HN 0.131 nan 8.310 nan 0.000 0.471 76 S N 1.287 116.749 115.700 -0.396 0.000 3.425 76 S HA -0.138 4.332 4.470 0.000 0.000 0.377 76 S C 0.163 173.917 174.600 -1.410 0.000 0.989 76 S CA 1.141 58.726 58.200 -1.025 0.000 1.183 76 S CB -1.974 60.822 63.200 -0.673 0.000 0.908 76 S HN 0.824 nan 8.310 nan 0.000 0.472 77 T N 1.320 115.340 114.554 -0.889 0.000 2.888 77 T HA 0.751 5.101 4.350 0.000 0.000 0.284 77 T C 0.067 174.550 174.700 -0.362 0.000 1.017 77 T CA -0.020 61.704 62.100 -0.627 0.000 1.022 77 T CB 1.939 70.541 68.868 -0.442 0.000 1.013 77 T HN 0.472 nan 8.240 nan 0.000 0.465 78 A N 2.168 124.835 122.820 -0.256 0.000 2.355 78 A HA 0.863 5.183 4.320 0.000 0.000 0.324 78 A C -1.717 175.772 177.584 -0.158 0.000 1.117 78 A CA -0.690 51.400 52.037 0.088 0.000 0.785 78 A CB 0.876 20.120 19.000 0.406 0.000 1.254 78 A HN 0.790 nan 8.150 nan 0.000 0.453 79 Y N -0.161 120.294 120.300 0.259 0.000 2.545 79 Y HA 0.710 5.260 4.550 0.000 0.000 0.348 79 Y C -0.083 175.612 175.900 -0.343 0.000 1.002 79 Y CA -0.716 57.407 58.100 0.038 0.000 1.039 79 Y CB 2.481 40.934 38.460 -0.012 0.000 1.271 79 Y HN 0.696 nan 8.280 nan 0.000 0.467 80 M N 3.093 122.420 119.600 -0.455 0.000 2.183 80 M HA 0.367 4.847 4.480 0.000 0.000 0.277 80 M C -1.795 174.257 176.300 -0.413 0.000 0.995 80 M CA -0.326 54.511 55.300 -0.772 0.000 0.969 80 M CB 1.753 33.347 32.600 -1.676 0.000 1.659 80 M HN 0.875 nan 8.290 nan 0.000 0.462 81 Q N 4.326 123.962 119.800 -0.274 0.000 2.297 81 Q HA 0.909 5.249 4.340 0.000 0.000 0.268 81 Q C -1.928 173.962 176.000 -0.184 0.000 1.045 81 Q CA -0.737 54.951 55.803 -0.192 0.000 0.861 81 Q CB 2.039 30.698 28.738 -0.131 0.000 1.344 81 Q HN 0.863 nan 8.270 nan 0.000 0.452 82 L N 1.082 122.305 121.223 0.001 0.000 2.700 82 L HA 0.399 4.739 4.340 0.000 0.000 0.255 82 L C -0.918 175.964 176.870 0.020 0.000 0.933 82 L CA -0.700 54.149 54.840 0.016 0.000 0.920 82 L CB 2.274 44.341 42.059 0.013 0.000 1.472 82 L HN 0.908 nan 8.230 nan 0.000 0.426 83 T N -3.211 111.365 114.554 0.036 0.000 2.838 83 T HA 0.315 4.665 4.350 0.000 0.000 0.292 83 T C 0.897 175.624 174.700 0.045 0.000 1.113 83 T CA 0.072 62.189 62.100 0.029 0.000 1.008 83 T CB 1.696 70.579 68.868 0.024 0.000 1.259 83 T HN 0.676 nan 8.240 nan 0.000 0.520 84 S N -0.137 115.581 115.700 0.031 0.000 2.465 84 S HA -0.121 4.349 4.470 0.000 0.000 0.241 84 S C 1.353 175.992 174.600 0.064 0.000 1.000 84 S CA 0.911 59.134 58.200 0.039 0.000 0.964 84 S CB -0.664 62.544 63.200 0.013 0.000 0.763 84 S HN 0.693 nan 8.310 nan 0.000 0.512 85 E N 1.713 121.952 120.200 0.066 0.000 2.208 85 E HA -0.044 4.306 4.350 0.000 0.000 0.193 85 E C 1.077 177.758 176.600 0.136 0.000 0.988 85 E CA 0.812 57.263 56.400 0.085 0.000 0.828 85 E CB -0.388 29.353 29.700 0.067 0.000 0.763 85 E HN 0.678 nan 8.360 nan 0.000 0.478 86 D N 0.781 121.272 120.400 0.153 0.000 2.349 86 D HA 0.001 4.641 4.640 0.000 0.000 0.224 86 D C -0.046 176.418 176.300 0.275 0.000 1.029 86 D CA 0.205 54.348 54.000 0.238 0.000 0.879 86 D CB 0.162 41.073 40.800 0.185 0.000 0.906 86 D HN -0.117 nan 8.370 nan 0.000 0.528 87 S N 0.760 116.573 115.700 0.188 0.000 2.465 87 S HA 0.449 4.919 4.470 0.000 0.000 0.280 87 S C 0.362 175.055 174.600 0.156 0.000 1.232 87 S CA -0.329 57.980 58.200 0.180 0.000 1.066 87 S CB 1.090 64.370 63.200 0.133 0.000 0.929 87 S HN 0.352 nan 8.310 nan 0.000 0.494 88 A N 3.456 126.374 122.820 0.163 0.000 2.552 88 A HA 0.688 5.008 4.320 0.000 0.000 0.308 88 A C -1.519 176.022 177.584 -0.072 0.000 1.114 88 A CA -0.684 51.345 52.037 -0.013 0.000 0.610 88 A CB 0.556 19.445 19.000 -0.185 0.000 1.402 88 A HN 0.508 nan 8.150 nan 0.000 0.563 89 V N 0.372 120.130 119.914 -0.259 0.000 2.513 89 V HA 0.599 4.719 4.120 0.000 0.000 0.299 89 V C -1.457 174.309 176.094 -0.546 0.000 1.035 89 V CA -0.261 61.866 62.300 -0.289 0.000 0.889 89 V CB 1.117 32.757 31.823 -0.305 0.000 0.988 89 V HN 0.655 nan 8.190 nan 0.000 0.440 90 Y N 3.829 123.988 120.300 -0.234 0.000 2.341 90 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 90 Y C -0.397 175.412 175.900 -0.152 0.000 0.965 90 Y CA -0.692 57.368 58.100 -0.066 0.000 1.108 90 Y CB 1.630 40.156 38.460 0.110 0.000 1.180 90 Y HN 0.499 nan 8.280 nan 0.000 0.458 91 F N 2.034 122.168 119.950 0.306 0.000 2.522 91 F HA 0.662 5.189 4.527 0.000 0.000 0.324 91 F C 0.023 175.758 175.800 -0.109 0.000 1.077 91 F CA -1.157 56.950 58.000 0.178 0.000 0.944 91 F CB 1.273 40.481 39.000 0.347 0.000 1.175 91 F HN 0.510 nan 8.300 nan 0.000 0.468 92 c N 0.943 119.406 118.600 -0.228 0.000 2.454 92 c HA 1.012 5.582 4.570 0.000 0.000 0.336 92 c C -0.342 173.444 174.090 -0.506 0.000 1.189 92 c CA -0.817 54.994 56.329 -0.863 0.000 1.877 92 c CB 0.465 42.213 42.510 -1.269 0.000 2.348 92 c HN 1.117 nan 8.230 nan 0.000 0.508 93 A N 2.237 124.655 122.820 -0.670 0.000 2.547 93 A HA 0.771 5.091 4.320 0.000 0.000 0.297 93 A C -0.723 176.486 177.584 -0.625 0.000 1.056 93 A CA -0.611 50.981 52.037 -0.741 0.000 0.688 93 A CB 1.019 19.144 19.000 -1.458 0.000 1.282 93 A HN 1.023 nan 8.150 nan 0.000 0.400 94 R N 1.069 121.315 120.500 -0.422 0.000 2.347 94 R HA 0.434 4.774 4.340 0.000 0.000 0.304 94 R C 0.419 176.510 176.300 -0.348 0.000 1.072 94 R CA 0.529 56.444 56.100 -0.308 0.000 0.980 94 R CB 0.681 30.776 30.300 -0.343 0.000 0.986 94 R HN 0.927 nan 8.270 nan 0.000 0.448 95 G N 4.222 112.907 108.800 -0.192 0.000 2.322 95 G HA2 0.278 4.238 3.960 0.000 0.000 0.309 95 G HA3 0.278 4.238 3.960 0.000 0.000 0.309 95 G C -0.616 174.330 174.900 0.078 0.000 1.121 95 G CA -0.638 44.373 45.100 -0.148 0.000 0.886 95 G HN 0.474 nan 8.290 nan 0.000 0.447 96 R N 3.148 123.701 120.500 0.089 0.000 2.387 96 R HA 0.233 4.573 4.340 0.000 0.000 0.314 96 R C 1.177 177.545 176.300 0.112 0.000 0.958 96 R CA -0.863 55.317 56.100 0.133 0.000 0.846 96 R CB 2.071 32.418 30.300 0.079 0.000 1.147 96 R HN 0.542 nan 8.270 nan 0.000 0.447 97 L N 1.406 122.698 121.223 0.115 0.000 2.034 97 L HA -0.292 4.048 4.340 0.000 0.000 0.217 97 L C 0.971 177.868 176.870 0.045 0.000 1.077 97 L CA 2.090 56.975 54.840 0.074 0.000 0.769 97 L CB 0.087 42.179 42.059 0.056 0.000 0.890 97 L HN 0.554 nan 8.230 nan 0.000 0.435 98 S N -1.884 113.841 115.700 0.042 0.000 2.526 98 S HA 0.134 4.604 4.470 0.000 0.000 0.220 98 S C 1.267 175.874 174.600 0.011 0.000 1.017 98 S CA -0.317 57.894 58.200 0.019 0.000 0.930 98 S CB 0.752 63.962 63.200 0.017 0.000 0.856 98 S HN 0.127 nan 8.310 nan 0.000 0.497 99 L N 0.236 121.475 121.223 0.026 0.000 2.488 99 L HA 0.436 4.776 4.340 0.000 0.000 0.186 99 L C 0.273 177.151 176.870 0.015 0.000 1.124 99 L CA 0.637 55.485 54.840 0.013 0.000 0.838 99 L CB -0.851 41.220 42.059 0.019 0.000 1.107 99 L HN 0.263 nan 8.230 nan 0.000 0.494 100 F N 3.032 122.896 119.950 -0.142 0.000 2.411 100 F HA -0.149 4.378 4.527 0.000 0.000 0.305 100 F C 1.252 177.016 175.800 -0.059 0.000 1.244 100 F CA -0.420 57.444 58.000 -0.228 0.000 0.927 100 F CB -0.288 38.440 39.000 -0.452 0.000 1.229 100 F HN 0.389 nan 8.300 nan 0.000 0.612 101 D N 1.114 121.559 120.400 0.075 0.000 2.264 101 D HA -0.173 4.467 4.640 0.000 0.000 0.208 101 D C -0.163 176.020 176.300 -0.195 0.000 0.966 101 D CA 1.255 55.237 54.000 -0.029 0.000 0.864 101 D CB -0.132 40.648 40.800 -0.032 0.000 0.933 101 D HN 0.334 nan 8.370 nan 0.000 0.499 102 Y N -1.803 118.483 120.300 -0.023 0.000 2.492 102 Y HA 0.464 5.014 4.550 0.000 0.000 0.346 102 Y C -1.024 174.887 175.900 0.019 0.000 0.997 102 Y CA -1.190 56.931 58.100 0.036 0.000 1.025 102 Y CB 1.627 40.024 38.460 -0.106 0.000 1.263 102 Y HN -0.233 nan 8.280 nan 0.000 0.454 103 W N 0.836 122.164 121.300 0.046 0.000 2.915 103 W HA 0.680 5.340 4.660 0.000 0.000 0.337 103 W C 0.240 176.796 176.519 0.062 0.000 1.102 103 W CA -1.305 56.044 57.345 0.005 0.000 1.224 103 W CB 1.550 30.957 29.460 -0.088 0.000 1.416 103 W HN 0.703 nan 8.180 nan 0.000 0.503 104 G N 0.992 109.968 108.800 0.295 0.000 2.621 104 G HA2 0.111 4.071 3.960 0.000 0.000 0.271 104 G HA3 0.111 4.071 3.960 0.000 0.000 0.271 104 G C 0.483 175.601 174.900 0.362 0.000 1.236 104 G CA -0.290 44.952 45.100 0.237 0.000 0.958 104 G HN 0.472 nan 8.290 nan 0.000 0.512 105 Q N -0.350 119.602 119.800 0.254 0.000 2.297 105 Q HA 0.125 4.465 4.340 0.000 0.000 0.204 105 Q C 1.351 177.524 176.000 0.288 0.000 0.962 105 Q CA 1.118 57.075 55.803 0.256 0.000 0.879 105 Q CB -0.104 28.719 28.738 0.142 0.000 0.947 105 Q HN 1.149 nan 8.270 nan 0.000 0.462 106 G N 0.293 109.201 108.800 0.180 0.000 2.675 106 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 106 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 106 G C -0.860 173.980 174.900 -0.100 0.000 1.215 106 G CA -0.354 44.623 45.100 -0.205 0.000 0.777 106 G HN 0.082 nan 8.290 nan 0.000 0.638 107 S N 0.730 116.387 115.700 -0.071 0.000 2.552 107 S HA 0.715 5.185 4.470 0.000 0.000 0.314 107 S C 0.307 174.941 174.600 0.057 0.000 1.099 107 S CA -0.416 57.807 58.200 0.038 0.000 1.070 107 S CB 1.770 65.041 63.200 0.118 0.000 0.998 107 S HN 0.906 nan 8.310 nan 0.000 0.474 108 T N 3.630 118.209 114.554 0.040 0.000 2.832 108 T HA 0.388 4.738 4.350 0.000 0.000 0.296 108 T C -0.445 174.328 174.700 0.121 0.000 0.968 108 T CA -0.200 61.940 62.100 0.066 0.000 1.107 108 T CB 0.289 69.180 68.868 0.039 0.000 0.916 108 T HN 0.388 nan 8.240 nan 0.000 0.517 109 L N 4.217 125.551 121.223 0.186 0.000 2.319 109 L HA 0.537 4.877 4.340 0.000 0.000 0.281 109 L C -0.399 176.576 176.870 0.175 0.000 1.005 109 L CA -0.049 54.898 54.840 0.179 0.000 0.828 109 L CB 1.507 43.697 42.059 0.218 0.000 1.227 109 L HN 0.549 nan 8.230 nan 0.000 0.415 110 T N 4.561 119.209 114.554 0.157 0.000 2.779 110 T HA 0.558 4.908 4.350 0.000 0.000 0.280 110 T C -0.632 174.174 174.700 0.177 0.000 0.987 110 T CA -0.378 61.834 62.100 0.186 0.000 0.966 110 T CB 1.484 70.490 68.868 0.231 0.000 0.933 110 T HN 0.321 nan 8.240 nan 0.000 0.442 111 V N 3.416 123.416 119.914 0.144 0.000 2.334 111 V HA 0.703 4.823 4.120 0.000 0.000 0.281 111 V C -0.049 176.079 176.094 0.058 0.000 1.016 111 V CA -0.333 62.025 62.300 0.097 0.000 0.832 111 V CB 1.298 33.163 31.823 0.070 0.000 0.999 111 V HN 0.926 nan 8.190 nan 0.000 0.439 112 S N 2.840 118.556 115.700 0.026 0.000 2.556 112 S HA 0.440 4.910 4.470 0.000 0.000 0.271 112 S C 0.709 175.207 174.600 -0.170 0.000 1.135 112 S CA 0.098 58.222 58.200 -0.127 0.000 0.858 112 S CB 2.243 65.257 63.200 -0.308 0.000 1.114 112 S HN 0.799 nan 8.310 nan 0.000 0.468 113 S N 1.985 117.560 115.700 -0.208 0.000 2.575 113 S HA 0.465 4.935 4.470 0.000 0.000 0.215 113 S C 0.812 175.273 174.600 -0.232 0.000 0.966 113 S CA 0.076 58.178 58.200 -0.163 0.000 0.911 113 S CB -0.158 62.971 63.200 -0.118 0.000 0.780 113 S HN 1.018 nan 8.310 nan 0.000 0.514 114 A N 1.678 124.233 122.820 -0.442 0.000 2.332 114 A HA 0.663 4.983 4.320 0.000 0.000 0.258 114 A C 0.145 177.503 177.584 -0.378 0.000 1.087 114 A CA -0.412 51.304 52.037 -0.534 0.000 0.802 114 A CB 0.440 18.856 19.000 -0.973 0.000 1.042 114 A HN 0.359 nan 8.150 nan 0.000 0.489 115 K N -0.025 120.291 120.400 -0.139 0.000 2.281 115 K HA 0.521 4.841 4.320 0.000 0.000 0.242 115 K C -0.287 176.460 176.600 0.246 0.000 0.971 115 K CA -0.278 56.055 56.287 0.076 0.000 0.834 115 K CB 0.982 33.509 32.500 0.045 0.000 1.181 115 K HN 0.556 nan 8.250 nan 0.000 0.435 116 T N 2.604 117.341 114.554 0.306 0.000 2.867 116 T HA 0.104 4.454 4.350 0.000 0.000 0.290 116 T C -0.611 174.252 174.700 0.272 0.000 1.025 116 T CA 0.775 63.072 62.100 0.328 0.000 1.146 116 T CB -0.311 68.680 68.868 0.206 0.000 1.024 116 T HN 0.546 nan 8.240 nan 0.000 0.519 117 T N 2.584 117.339 114.554 0.334 0.000 3.071 117 T HA 0.583 4.933 4.350 0.000 0.000 0.311 117 T C -0.028 174.790 174.700 0.197 0.000 1.042 117 T CA -0.749 61.486 62.100 0.226 0.000 1.028 117 T CB 1.484 70.457 68.868 0.176 0.000 1.068 117 T HN 0.772 nan 8.240 nan 0.000 0.451 118 A N 4.926 127.832 122.820 0.143 0.000 2.386 118 A HA 0.698 5.018 4.320 0.000 0.000 0.248 118 A C -2.111 175.457 177.584 -0.027 0.000 1.082 118 A CA -1.125 50.952 52.037 0.065 0.000 0.789 118 A CB -0.211 18.838 19.000 0.083 0.000 1.025 118 A HN 0.551 nan 8.150 nan 0.000 0.490 119 P HA 0.270 nan 4.420 nan 0.000 0.278 119 P C -0.647 176.567 177.300 -0.143 0.000 1.258 119 P CA -0.355 62.686 63.100 -0.098 0.000 0.811 119 P CB 1.161 32.715 31.700 -0.244 0.000 1.063 120 S N 0.264 115.836 115.700 -0.213 0.000 2.429 120 S HA 0.315 4.785 4.470 0.000 0.000 0.302 120 S C -0.060 174.176 174.600 -0.607 0.000 1.115 120 S CA -0.587 57.361 58.200 -0.419 0.000 1.095 120 S CB 0.482 63.358 63.200 -0.541 0.000 0.987 120 S HN 0.169 nan 8.310 nan 0.000 0.474 121 V N 5.291 124.933 119.914 -0.454 0.000 2.364 121 V HA 0.324 4.444 4.120 0.000 0.000 0.272 121 V C -1.139 174.804 176.094 -0.251 0.000 1.036 121 V CA -0.558 61.549 62.300 -0.322 0.000 0.880 121 V CB -0.132 31.581 31.823 -0.183 0.000 0.991 121 V HN 0.711 nan 8.190 nan 0.000 0.460 122 Y N 6.740 127.046 120.300 0.011 0.000 2.331 122 Y HA 0.470 5.020 4.550 0.000 0.000 0.338 122 Y C -1.952 173.970 175.900 0.036 0.000 0.976 122 Y CA -3.584 54.531 58.100 0.025 0.000 1.137 122 Y CB 1.451 39.930 38.460 0.032 0.000 1.172 122 Y HN 0.438 nan 8.280 nan 0.000 0.478 123 P HA 0.172 nan 4.420 nan 0.000 0.271 123 P C -0.862 176.522 177.300 0.140 0.000 1.216 123 P CA 0.009 63.203 63.100 0.158 0.000 0.776 123 P CB 1.432 33.219 31.700 0.145 0.000 0.881 124 L N 2.466 123.764 121.223 0.125 0.000 2.353 124 L HA 0.577 4.917 4.340 0.000 0.000 0.270 124 L C 0.344 177.213 176.870 -0.001 0.000 1.003 124 L CA -0.732 54.152 54.840 0.073 0.000 0.862 124 L CB 1.479 43.591 42.059 0.087 0.000 1.221 124 L HN 0.373 nan 8.230 nan 0.000 0.430 125 A N 5.167 127.986 122.820 -0.001 0.000 2.324 125 A HA 0.867 5.188 4.320 0.000 0.000 0.330 125 A C -2.306 175.256 177.584 -0.037 0.000 1.165 125 A CA -1.397 50.605 52.037 -0.058 0.000 0.813 125 A CB 0.591 19.653 19.000 0.105 0.000 1.197 125 A HN 0.461 nan 8.150 nan 0.000 0.484 126 P HA 0.112 nan 4.420 nan 0.000 0.266 126 P C -0.089 177.247 177.300 0.060 0.000 1.195 126 P CA -0.017 63.072 63.100 -0.018 0.000 0.768 126 P CB 0.390 32.075 31.700 -0.026 0.000 0.838 127 V N 3.814 123.753 119.914 0.042 0.000 2.621 127 V HA -0.181 3.939 4.120 0.000 0.000 0.300 127 V C 1.411 177.548 176.094 0.072 0.000 1.031 127 V CA 0.673 63.003 62.300 0.049 0.000 1.210 127 V CB -1.518 30.324 31.823 0.031 0.000 0.864 127 V HN 0.949 nan 8.190 nan 0.000 0.477 128 C N 3.684 123.031 119.300 0.078 0.000 4.265 128 C HA -0.210 4.250 4.460 0.000 0.000 0.287 128 C C 1.819 176.879 174.990 0.117 0.000 1.451 128 C CA 0.899 59.965 59.018 0.080 0.000 1.966 128 C CB -2.254 25.519 27.740 0.054 0.000 1.302 128 C HN 2.085 nan 8.230 nan 0.000 0.794 129 G N -0.025 108.892 108.800 0.195 0.000 2.168 129 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 129 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 129 G C -0.163 174.897 174.900 0.267 0.000 0.997 129 G CA 0.702 46.001 45.100 0.331 0.000 0.708 129 G HN 0.699 nan 8.290 nan 0.000 0.520 130 D N -0.586 119.914 120.400 0.167 0.000 2.433 130 D HA 0.676 5.316 4.640 0.000 0.000 0.255 130 D C 0.557 176.932 176.300 0.124 0.000 1.226 130 D CA 1.153 55.225 54.000 0.120 0.000 1.015 130 D CB 1.306 42.150 40.800 0.072 0.000 1.091 130 D HN 0.253 nan 8.370 nan 0.000 0.527 131 T N -1.499 113.107 114.554 0.086 0.000 3.559 131 T HA 0.164 4.514 4.350 0.000 0.000 0.391 131 T C 0.288 175.016 174.700 0.047 0.000 1.522 131 T CA -0.509 61.631 62.100 0.067 0.000 1.159 131 T CB 0.666 69.588 68.868 0.090 0.000 1.384 131 T HN 0.193 nan 8.240 nan 0.000 0.475 132 T N 2.841 117.415 114.554 0.033 0.000 2.953 132 T HA 0.309 4.659 4.350 0.000 0.000 0.247 132 T C 1.419 176.132 174.700 0.022 0.000 1.029 132 T CA 0.828 62.943 62.100 0.025 0.000 1.144 132 T CB -0.519 68.360 68.868 0.018 0.000 0.870 132 T HN 0.838 nan 8.240 nan 0.000 0.446 133 G N 1.348 110.160 108.800 0.019 0.000 2.611 133 G HA2 0.268 4.228 3.960 0.000 0.000 0.273 133 G HA3 0.268 4.228 3.960 0.000 0.000 0.273 133 G C 0.958 175.870 174.900 0.020 0.000 1.305 133 G CA 0.120 45.229 45.100 0.016 0.000 1.010 133 G HN 0.378 nan 8.290 nan 0.000 0.509 134 S N -1.645 114.065 115.700 0.016 0.000 2.701 134 S HA 0.277 4.747 4.470 0.000 0.000 0.220 134 S C 0.718 175.329 174.600 0.020 0.000 0.954 134 S CA 0.371 58.581 58.200 0.017 0.000 0.936 134 S CB -0.614 62.593 63.200 0.012 0.000 0.777 134 S HN 1.100 nan 8.310 nan 0.000 0.518 135 S N -0.483 115.228 115.700 0.019 0.000 2.588 135 S HA 0.803 5.273 4.470 0.000 0.000 0.275 135 S C -0.991 173.618 174.600 0.016 0.000 1.130 135 S CA -0.685 57.523 58.200 0.014 0.000 0.855 135 S CB 1.668 64.866 63.200 -0.004 0.000 1.116 135 S HN 0.536 nan 8.310 nan 0.000 0.472 136 V N 0.546 120.463 119.914 0.005 0.000 3.040 136 V HA 0.833 4.954 4.120 0.000 0.000 0.312 136 V C -1.228 174.805 176.094 -0.101 0.000 1.115 136 V CA -0.202 62.089 62.300 -0.014 0.000 0.998 136 V CB 2.357 34.216 31.823 0.061 0.000 1.042 136 V HN 1.154 nan 8.190 nan 0.000 0.433 137 T N 6.368 120.838 114.554 -0.140 0.000 2.812 137 T HA 0.730 5.080 4.350 0.000 0.000 0.282 137 T C -1.000 173.530 174.700 -0.282 0.000 0.990 137 T CA -0.217 61.769 62.100 -0.191 0.000 0.960 137 T CB 1.239 70.045 68.868 -0.103 0.000 0.948 137 T HN 0.440 nan 8.240 nan 0.000 0.438 138 L N 1.803 122.796 121.223 -0.384 0.000 2.271 138 L HA 0.997 5.337 4.340 0.000 0.000 0.265 138 L C 0.738 177.472 176.870 -0.227 0.000 1.013 138 L CA -0.401 54.200 54.840 -0.399 0.000 0.820 138 L CB 1.607 43.315 42.059 -0.585 0.000 1.352 138 L HN 0.861 nan 8.230 nan 0.000 0.443 139 G N -1.609 107.197 108.800 0.009 0.000 2.645 139 G HA2 0.566 4.527 3.960 0.000 0.000 0.292 139 G HA3 0.566 4.527 3.960 0.000 0.000 0.292 139 G C -2.189 172.980 174.900 0.447 0.000 1.415 139 G CA -0.428 44.832 45.100 0.267 0.000 0.785 139 G HN 0.651 nan 8.290 nan 0.000 0.483 140 c N 0.447 119.286 118.600 0.399 0.000 2.608 140 c HA 0.734 5.304 4.570 0.000 0.000 0.325 140 c C -0.686 173.491 174.090 0.146 0.000 1.147 140 c CA -0.636 55.808 56.329 0.193 0.000 1.359 140 c CB 0.399 42.884 42.510 -0.042 0.000 1.912 140 c HN 0.728 nan 8.230 nan 0.000 0.466 141 L N 6.531 127.831 121.223 0.128 0.000 2.295 141 L HA 0.578 4.918 4.340 0.000 0.000 0.281 141 L C -0.764 176.138 176.870 0.052 0.000 1.018 141 L CA -0.246 54.675 54.840 0.133 0.000 0.841 141 L CB 1.365 43.551 42.059 0.212 0.000 1.218 141 L HN 0.524 nan 8.230 nan 0.000 0.424 142 V N 5.646 125.582 119.914 0.036 0.000 2.288 142 V HA 0.288 4.408 4.120 0.000 0.000 0.266 142 V C -0.043 176.119 176.094 0.112 0.000 1.048 142 V CA -0.509 61.775 62.300 -0.027 0.000 0.842 142 V CB 1.094 32.858 31.823 -0.098 0.000 1.064 142 V HN 0.747 nan 8.190 nan 0.000 0.472 143 K N 2.436 122.870 120.400 0.058 0.000 2.385 143 K HA 0.865 5.185 4.320 0.000 0.000 0.248 143 K C 0.361 177.035 176.600 0.122 0.000 0.955 143 K CA -0.293 56.083 56.287 0.148 0.000 0.816 143 K CB 2.071 34.654 32.500 0.137 0.000 1.250 143 K HN 0.745 nan 8.250 nan 0.000 0.434 144 G N 1.123 109.994 108.800 0.117 0.000 2.248 144 G HA2 -0.230 3.730 3.960 0.000 0.000 0.263 144 G HA3 -0.230 3.730 3.960 0.000 0.000 0.263 144 G C -0.820 174.149 174.900 0.115 0.000 1.082 144 G CA 0.628 45.770 45.100 0.070 0.000 0.863 144 G HN 0.830 nan 8.290 nan 0.000 0.495 145 Y N -2.059 118.261 120.300 0.034 0.000 2.562 145 Y HA 0.893 5.443 4.550 0.000 0.000 0.343 145 Y C -0.640 175.406 175.900 0.244 0.000 1.025 145 Y CA -3.294 54.798 58.100 -0.013 0.000 1.082 145 Y CB 1.619 39.893 38.460 -0.310 0.000 1.264 145 Y HN 0.523 nan 8.280 nan 0.000 0.478 146 F N 3.615 123.680 119.950 0.191 0.000 2.654 146 F HA 0.621 5.148 4.527 0.000 0.000 0.314 146 F C -3.057 172.979 175.800 0.394 0.000 1.116 146 F CA -1.838 56.324 58.000 0.270 0.000 1.017 146 F CB 2.325 41.391 39.000 0.111 0.000 1.285 146 F HN 0.478 nan 8.300 nan 0.000 0.448 147 P HA 0.302 nan 4.420 nan 0.000 0.336 147 P C -1.009 176.290 177.300 -0.003 0.000 1.288 147 P CA -0.244 62.407 63.100 -0.748 0.000 0.766 147 P CB 1.465 32.596 31.700 -0.949 0.000 1.461 148 E N -0.115 119.979 120.200 -0.177 0.000 2.342 148 E HA 0.291 4.641 4.350 0.000 0.000 0.257 148 E C -1.698 174.874 176.600 -0.048 0.000 1.150 148 E CA -1.092 55.254 56.400 -0.091 0.000 0.926 148 E CB -0.127 29.380 29.700 -0.322 0.000 1.074 148 E HN 0.451 nan 8.360 nan 0.000 0.449 149 P HA 0.418 nan 4.420 nan 0.000 0.317 149 P C -0.899 176.413 177.300 0.021 0.000 1.301 149 P CA -0.546 62.544 63.100 -0.016 0.000 0.799 149 P CB 1.210 32.880 31.700 -0.050 0.000 1.344 150 V N -1.165 118.709 119.914 -0.067 0.000 2.925 150 V HA 0.415 4.535 4.120 0.000 0.000 0.311 150 V C -0.332 175.690 176.094 -0.121 0.000 1.104 150 V CA -0.326 61.884 62.300 -0.151 0.000 0.954 150 V CB 2.287 33.851 31.823 -0.432 0.000 1.022 150 V HN 0.571 nan 8.190 nan 0.000 0.427 151 T N 5.134 119.617 114.554 -0.119 0.000 2.797 151 T HA 0.714 5.065 4.350 0.000 0.000 0.279 151 T C -0.632 173.987 174.700 -0.134 0.000 0.991 151 T CA -0.095 61.943 62.100 -0.103 0.000 0.979 151 T CB 1.123 69.941 68.868 -0.083 0.000 0.943 151 T HN 0.528 nan 8.240 nan 0.000 0.444 161 S N -0.520 115.202 115.700 0.037 0.000 3.561 161 S HA -0.148 4.322 4.470 0.000 0.000 0.318 161 S C 1.303 175.917 174.600 0.023 0.000 1.181 161 S CA 1.783 59.992 58.200 0.013 0.000 0.916 161 S CB -1.430 61.777 63.200 0.013 0.000 0.966 161 S HN 1.132 nan 8.310 nan 0.000 0.550 162 G N -0.367 108.461 108.800 0.046 0.000 2.213 162 G HA2 -0.343 3.617 3.960 0.000 0.000 0.236 162 G HA3 -0.343 3.617 3.960 0.000 0.000 0.236 162 G C 0.974 175.906 174.900 0.053 0.000 0.991 162 G CA 0.884 46.012 45.100 0.047 0.000 0.629 162 G HN 1.601 nan 8.290 nan 0.000 0.517 163 S N -0.348 115.386 115.700 0.058 0.000 2.399 163 S HA 0.170 4.640 4.470 0.000 0.000 0.231 163 S C 1.156 175.786 174.600 0.050 0.000 1.022 163 S CA 1.064 59.293 58.200 0.048 0.000 0.983 163 S CB -0.067 63.162 63.200 0.049 0.000 0.803 163 S HN 0.611 nan 8.310 nan 0.000 0.480 164 L N 2.808 124.079 121.223 0.080 0.000 2.287 164 L HA 0.378 4.718 4.340 0.000 0.000 0.280 164 L C 0.967 177.876 176.870 0.064 0.000 1.055 164 L CA -0.299 54.577 54.840 0.059 0.000 0.863 164 L CB 1.102 43.202 42.059 0.068 0.000 1.245 164 L HN 0.365 nan 8.230 nan 0.000 0.432 165 S N -0.818 114.895 115.700 0.021 0.000 2.506 165 S HA 0.050 4.520 4.470 0.000 0.000 0.219 165 S C 0.848 175.425 174.600 -0.038 0.000 1.031 165 S CA -0.291 57.916 58.200 0.011 0.000 0.911 165 S CB 0.527 63.730 63.200 0.005 0.000 0.812 165 S HN 0.444 nan 8.310 nan 0.000 0.497 166 S N 0.874 116.542 115.700 -0.053 0.000 2.562 166 S HA 0.604 5.074 4.470 0.000 0.000 0.275 166 S C 0.674 175.197 174.600 -0.128 0.000 1.281 166 S CA 0.443 58.593 58.200 -0.084 0.000 1.045 166 S CB 0.110 63.274 63.200 -0.060 0.000 0.962 166 S HN 1.592 nan 8.310 nan 0.000 0.503 170 H N 2.478 121.494 119.070 -0.090 0.000 3.013 170 H HA 0.677 5.233 4.556 0.000 0.000 0.326 170 H C -0.741 174.412 175.328 -0.291 0.000 0.973 170 H CA -0.208 55.668 56.048 -0.287 0.000 1.369 170 H CB 2.080 31.572 29.762 -0.450 0.000 1.598 170 H HN 0.797 nan 8.280 nan 0.000 0.518 171 T N 4.789 119.261 114.554 -0.137 0.000 2.770 171 T HA 0.247 4.597 4.350 0.000 0.000 0.297 171 T C -0.205 174.422 174.700 -0.123 0.000 0.997 171 T CA -0.596 61.495 62.100 -0.016 0.000 0.949 171 T CB -0.107 68.785 68.868 0.041 0.000 0.941 171 T HN 0.210 nan 8.240 nan 0.000 0.457 172 F N 3.536 123.554 119.950 0.113 0.000 2.410 172 F HA 0.385 4.912 4.527 0.000 0.000 0.334 172 F C -1.663 174.182 175.800 0.075 0.000 1.134 172 F CA -2.448 55.603 58.000 0.085 0.000 1.227 172 F CB -0.205 38.839 39.000 0.075 0.000 1.194 172 F HN 0.324 nan 8.300 nan 0.000 0.571 173 P HA 0.153 nan 4.420 nan 0.000 0.267 173 P C -0.892 176.514 177.300 0.177 0.000 1.200 173 P CA -0.218 62.975 63.100 0.156 0.000 0.772 173 P CB 0.472 32.251 31.700 0.131 0.000 0.855 174 A N 2.559 125.466 122.820 0.145 0.000 2.386 174 A HA 0.430 4.750 4.320 0.000 0.000 0.248 174 A C -0.332 177.374 177.584 0.203 0.000 1.082 174 A CA -0.126 52.019 52.037 0.180 0.000 0.789 174 A CB 0.186 19.265 19.000 0.132 0.000 1.025 174 A HN 0.376 nan 8.150 nan 0.000 0.490 175 V N 2.407 122.454 119.914 0.223 0.000 2.540 175 V HA 0.350 4.470 4.120 0.000 0.000 0.302 175 V C -0.583 175.616 176.094 0.175 0.000 1.035 175 V CA -0.581 61.829 62.300 0.184 0.000 0.873 175 V CB 1.466 33.353 31.823 0.107 0.000 0.992 175 V HN 0.814 nan 8.190 nan 0.000 0.428 176 L N 4.838 126.124 121.223 0.104 0.000 2.276 176 L HA 0.716 5.056 4.340 0.000 0.000 0.286 176 L C -0.341 176.462 176.870 -0.112 0.000 1.061 176 L CA 0.312 55.053 54.840 -0.164 0.000 0.807 176 L CB 1.180 43.080 42.059 -0.264 0.000 1.177 176 L HN 0.882 nan 8.230 nan 0.000 0.429 177 Q N 4.510 124.225 119.800 -0.143 0.000 2.263 177 Q HA 0.616 4.956 4.340 0.000 0.000 0.262 177 Q C -0.354 175.582 176.000 -0.108 0.000 0.984 177 Q CA 0.261 56.011 55.803 -0.089 0.000 0.813 177 Q CB 1.502 30.214 28.738 -0.043 0.000 1.299 177 Q HN 0.948 nan 8.270 nan 0.000 0.428 182 L N 0.629 121.699 121.223 -0.256 0.000 2.319 182 L HA 0.523 4.863 4.340 0.000 0.000 0.267 182 L C -0.759 175.918 176.870 -0.323 0.000 1.011 182 L CA -0.979 53.726 54.840 -0.225 0.000 0.818 182 L CB 1.310 43.305 42.059 -0.108 0.000 1.316 182 L HN -0.218 nan 8.230 nan 0.000 0.432 183 Y N -0.445 119.655 120.300 -0.332 0.000 2.419 183 Y HA 0.522 5.072 4.550 0.000 0.000 0.328 183 Y C 0.119 175.758 175.900 -0.435 0.000 1.162 183 Y CA -0.491 57.304 58.100 -0.510 0.000 1.174 183 Y CB 2.155 40.007 38.460 -1.013 0.000 1.228 183 Y HN 0.353 nan 8.280 nan 0.000 0.473 184 T N 4.182 118.784 114.554 0.081 0.000 3.011 184 T HA 0.462 4.812 4.350 0.000 0.000 0.303 184 T C -1.310 173.546 174.700 0.259 0.000 0.997 184 T CA -0.649 61.575 62.100 0.207 0.000 1.007 184 T CB 0.822 69.767 68.868 0.127 0.000 1.017 184 T HN 0.593 nan 8.240 nan 0.000 0.443 185 L N 1.837 123.254 121.223 0.322 0.000 2.303 185 L HA 0.968 5.308 4.340 0.000 0.000 0.266 185 L C -0.631 176.354 176.870 0.193 0.000 1.011 185 L CA -0.411 54.576 54.840 0.246 0.000 0.818 185 L CB 2.147 44.346 42.059 0.233 0.000 1.326 185 L HN 0.623 nan 8.230 nan 0.000 0.435 186 S N 0.789 116.630 115.700 0.235 0.000 2.570 186 S HA 0.745 5.215 4.470 0.000 0.000 0.286 186 S C -1.364 173.489 174.600 0.423 0.000 1.099 186 S CA -0.435 57.918 58.200 0.255 0.000 0.913 186 S CB 1.774 65.050 63.200 0.127 0.000 1.085 186 S HN 0.755 nan 8.310 nan 0.000 0.480 187 S N 1.554 117.500 115.700 0.410 0.000 2.566 187 S HA 0.646 5.116 4.470 0.000 0.000 0.273 187 S C -1.149 173.788 174.600 0.562 0.000 1.157 187 S CA -0.476 58.021 58.200 0.494 0.000 0.938 187 S CB 1.129 64.559 63.200 0.383 0.000 1.087 187 S HN 0.965 nan 8.310 nan 0.000 0.474 188 S N 2.779 118.755 115.700 0.460 0.000 2.566 188 S HA 0.892 5.362 4.470 0.000 0.000 0.298 188 S C -0.950 173.565 174.600 -0.142 0.000 1.083 188 S CA -0.727 57.591 58.200 0.197 0.000 0.978 188 S CB 1.702 65.042 63.200 0.233 0.000 1.073 188 S HN 1.185 nan 8.310 nan 0.000 0.491 189 V N 1.599 121.196 119.914 -0.528 0.000 2.686 189 V HA 0.707 4.827 4.120 0.000 0.000 0.306 189 V C -1.117 174.695 176.094 -0.470 0.000 1.065 189 V CA -0.100 61.752 62.300 -0.745 0.000 0.894 189 V CB 2.173 33.018 31.823 -1.629 0.000 1.004 189 V HN 1.136 nan 8.190 nan 0.000 0.424 190 T N 6.346 120.714 114.554 -0.309 0.000 2.792 190 T HA 0.719 5.069 4.350 0.000 0.000 0.280 190 T C -0.424 174.178 174.700 -0.164 0.000 0.990 190 T CA -0.204 61.779 62.100 -0.196 0.000 0.960 190 T CB 1.314 70.117 68.868 -0.108 0.000 0.939 190 T HN 1.147 nan 8.240 nan 0.000 0.439 191 V N 0.530 120.369 119.914 -0.125 0.000 3.158 191 V HA 0.877 4.997 4.120 0.000 0.000 0.311 191 V C 0.238 176.321 176.094 -0.017 0.000 1.181 191 V CA -1.293 60.966 62.300 -0.068 0.000 1.054 191 V CB 1.353 33.144 31.823 -0.052 0.000 1.085 191 V HN 0.871 nan 8.190 nan 0.000 0.446 192 T N -0.992 113.566 114.554 0.006 0.000 2.918 192 T HA 0.247 4.598 4.350 0.000 0.000 0.302 192 T C 1.154 175.887 174.700 0.055 0.000 1.045 192 T CA 0.488 62.602 62.100 0.023 0.000 1.114 192 T CB 0.906 69.786 68.868 0.019 0.000 0.965 192 T HN 0.895 nan 8.240 nan 0.000 0.540 193 S N 1.916 117.650 115.700 0.056 0.000 2.387 193 S HA -0.098 4.372 4.470 0.000 0.000 0.230 193 S C 1.549 176.193 174.600 0.074 0.000 1.035 193 S CA 1.162 59.410 58.200 0.081 0.000 1.014 193 S CB -0.609 62.626 63.200 0.057 0.000 0.836 193 S HN 1.023 nan 8.310 nan 0.000 0.466 197 W N 4.106 125.402 121.300 -0.008 0.000 2.666 197 W HA 0.658 5.318 4.660 0.000 0.000 0.334 197 W C -3.075 173.444 176.519 0.001 0.000 1.051 197 W CA -2.017 55.328 57.345 -0.001 0.000 1.224 197 W CB 1.330 30.786 29.460 -0.007 0.000 1.405 197 W HN -0.058 nan 8.180 nan 0.000 0.513 201 Q N 2.118 121.911 119.800 -0.012 0.000 2.301 201 Q HA 0.627 4.967 4.340 0.000 0.000 0.267 201 Q C -0.692 175.368 176.000 0.099 0.000 1.035 201 Q CA -0.362 55.465 55.803 0.040 0.000 0.856 201 Q CB 1.952 30.727 28.738 0.063 0.000 1.337 201 Q HN 0.540 nan 8.270 nan 0.000 0.450 202 S N 1.473 117.237 115.700 0.108 0.000 2.548 202 S HA 0.389 4.859 4.470 0.000 0.000 0.277 202 S C -0.144 174.591 174.600 0.225 0.000 1.315 202 S CA -0.499 57.804 58.200 0.172 0.000 1.050 202 S CB 0.435 63.708 63.200 0.121 0.000 0.918 202 S HN 0.434 nan 8.310 nan 0.000 0.497 203 I N 3.516 124.276 120.570 0.317 0.000 2.389 203 I HA 0.411 4.581 4.170 0.000 0.000 0.288 203 I C 0.389 176.685 176.117 0.298 0.000 0.999 203 I CA -0.110 61.362 61.300 0.287 0.000 1.129 203 I CB 1.048 39.181 38.000 0.222 0.000 1.288 203 I HN 0.799 nan 8.210 nan 0.000 0.444 207 N N 3.837 122.325 118.700 -0.352 0.000 2.437 207 N HA 0.651 5.392 4.740 0.000 0.000 0.259 207 N C -0.888 174.480 175.510 -0.237 0.000 0.983 207 N CA -0.545 52.375 53.050 -0.217 0.000 0.937 207 N CB 1.832 40.233 38.487 -0.143 0.000 1.122 207 N HN 0.478 nan 8.380 nan 0.000 0.499 208 V N 1.011 120.809 119.914 -0.194 0.000 2.487 208 V HA 0.812 4.932 4.120 0.000 0.000 0.298 208 V C -0.309 175.704 176.094 -0.136 0.000 1.028 208 V CA -0.857 61.329 62.300 -0.189 0.000 0.860 208 V CB 1.301 32.996 31.823 -0.215 0.000 0.991 208 V HN 0.790 nan 8.190 nan 0.000 0.427 209 A N 3.005 125.753 122.820 -0.121 0.000 2.350 209 A HA 0.762 5.083 4.320 0.000 0.000 0.324 209 A C -0.708 176.852 177.584 -0.039 0.000 1.118 209 A CA -0.511 51.481 52.037 -0.074 0.000 0.783 209 A CB 1.047 20.004 19.000 -0.071 0.000 1.236 209 A HN 0.992 nan 8.150 nan 0.000 0.457 210 H N 4.844 123.834 119.070 -0.134 0.000 2.854 210 H HA 0.251 4.807 4.556 0.000 0.000 0.275 210 H C -2.125 173.157 175.328 -0.076 0.000 1.198 210 H CA -1.857 54.112 56.048 -0.132 0.000 1.489 210 H CB 1.887 31.567 29.762 -0.136 0.000 1.519 210 H HN 0.497 nan 8.280 nan 0.000 0.503 211 P HA -0.201 nan 4.420 nan 0.000 0.214 211 P C 1.435 178.547 177.300 -0.314 0.000 1.163 211 P CA 1.738 64.700 63.100 -0.231 0.000 0.889 211 P CB 0.152 31.755 31.700 -0.163 0.000 0.790 212 A N 0.509 123.028 122.820 -0.502 0.000 2.042 212 A HA -0.197 4.123 4.320 0.000 0.000 0.222 212 A C 2.215 179.651 177.584 -0.247 0.000 1.167 212 A CA 2.658 54.472 52.037 -0.372 0.000 0.649 212 A CB -1.380 17.389 19.000 -0.385 0.000 0.809 212 A HN 0.480 nan 8.150 nan 0.000 0.457 213 S N -2.524 113.005 115.700 -0.285 0.000 2.629 213 S HA 0.322 4.792 4.470 0.000 0.000 0.236 213 S C 0.373 174.969 174.600 -0.008 0.000 1.010 213 S CA 0.768 58.960 58.200 -0.012 0.000 0.981 213 S CB -0.367 62.961 63.200 0.214 0.000 0.919 213 S HN 0.837 nan 8.310 nan 0.000 0.514 214 S N 1.727 117.387 115.700 -0.066 0.000 3.484 214 S HA -0.109 4.361 4.470 0.000 0.000 0.384 214 S C 0.112 174.707 174.600 -0.008 0.000 0.932 214 S CA 0.901 59.077 58.200 -0.039 0.000 1.293 214 S CB -2.393 60.791 63.200 -0.026 0.000 0.919 214 S HN 1.133 nan 8.310 nan 0.000 0.540 215 T N -1.206 113.350 114.554 0.004 0.000 2.893 215 T HA 0.732 5.082 4.350 0.000 0.000 0.293 215 T C -0.870 173.825 174.700 -0.008 0.000 1.027 215 T CA -1.004 61.104 62.100 0.014 0.000 0.988 215 T CB 2.516 71.413 68.868 0.048 0.000 1.043 215 T HN 0.389 nan 8.240 nan 0.000 0.461 216 K N 2.140 122.527 120.400 -0.021 0.000 2.541 216 K HA 0.618 4.938 4.320 0.000 0.000 0.250 216 K C -1.997 174.577 176.600 -0.043 0.000 0.950 216 K CA -0.770 55.494 56.287 -0.038 0.000 0.805 216 K CB 2.037 34.517 32.500 -0.035 0.000 1.166 216 K HN 0.571 nan 8.250 nan 0.000 0.430 217 V N 3.319 123.195 119.914 -0.064 0.000 2.588 217 V HA 0.322 4.442 4.120 0.000 0.000 0.304 217 V C -1.064 174.983 176.094 -0.077 0.000 1.042 217 V CA -0.911 61.350 62.300 -0.065 0.000 0.877 217 V CB 1.951 33.727 31.823 -0.078 0.000 0.996 217 V HN 0.770 nan 8.190 nan 0.000 0.425 218 D N 3.824 124.192 120.400 -0.053 0.000 2.441 218 D HA 0.340 4.980 4.640 0.000 0.000 0.231 218 D C -0.374 175.907 176.300 -0.031 0.000 1.073 218 D CA -0.540 53.430 54.000 -0.050 0.000 0.850 218 D CB 2.146 42.931 40.800 -0.025 0.000 1.062 218 D HN 0.352 nan 8.370 nan 0.000 0.524 219 K N 2.283 122.654 120.400 -0.048 0.000 2.316 219 K HA 0.186 4.506 4.320 0.000 0.000 0.267 219 K C -0.486 176.138 176.600 0.039 0.000 1.025 219 K CA -0.716 55.568 56.287 -0.005 0.000 0.896 219 K CB 0.849 33.338 32.500 -0.019 0.000 1.124 219 K HN 0.083 nan 8.250 nan 0.000 0.451 220 K N 5.379 125.827 120.400 0.079 0.000 2.276 220 K HA 0.220 4.540 4.320 0.000 0.000 0.283 220 K C -0.355 176.350 176.600 0.175 0.000 1.044 220 K CA -0.594 55.772 56.287 0.132 0.000 0.944 220 K CB 0.521 33.093 32.500 0.120 0.000 1.012 220 K HN 0.525 nan 8.250 nan 0.000 0.472 221 I N 5.194 125.908 120.570 0.241 0.000 2.294 221 I HA 0.118 4.288 4.170 0.000 0.000 0.295 221 I C 0.272 176.648 176.117 0.433 0.000 1.098 221 I CA -0.061 61.398 61.300 0.266 0.000 1.277 221 I CB 0.245 38.336 38.000 0.153 0.000 1.434 221 I HN 0.614 nan 8.210 nan 0.000 0.498 222 E N 7.752 128.147 120.200 0.324 0.000 2.301 222 E HA 0.409 4.760 4.350 0.000 0.000 0.275 222 E C -2.273 174.543 176.600 0.360 0.000 1.030 222 E CA -1.756 54.820 56.400 0.294 0.000 0.852 222 E CB 0.976 30.774 29.700 0.164 0.000 1.060 222 E HN 0.265 nan 8.360 nan 0.000 0.401 223 P HA 0.242 nan 4.420 nan 0.000 0.280 223 P C -0.365 177.006 177.300 0.118 0.000 1.244 223 P CA -0.269 62.941 63.100 0.183 0.000 0.784 223 P CB 0.820 32.413 31.700 -0.178 0.000 0.913 224 R N 0.000 120.582 120.500 0.137 0.000 2.786 224 R HA 0.000 4.340 4.340 0.000 0.000 0.208 224 R CA 0.000 56.151 56.100 0.085 0.000 0.921 224 R CB 0.000 30.352 30.300 0.086 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535