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 1qe0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKIPRGTQD ILPEDSKKWR YIENQLDELM TFYNYKEIRT PIFESTDLFA DATA SEQUENCE RXXXXXXXXX XXEMYTFKDK GDRSITLRPE GTAAVVRSYI EHKMQGNPNQ DATA SEQUENCE PIKLYYNGPM FRYXXXXXXX YRQFNQFGVE AIGAENPSVD AEVLAMVMHI DATA SEQUENCE YQSFGLKHLK LVINSVGDMA SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX SKAYYEQVKA YLDDLGIPYT DATA SEQUENCE EDPNLVRGLD YYTHTAFELM MDNPNYDGAI TTLCGGGRYN GLLELLDGPS DATA SEQUENCE ETGIGFALSI ERLLLALEEE GIELDIEENL DLFIVTMGDQ ADRYAVKLLN DATA SEQUENCE HLRHNGIKAD KDYLQRKIKG QMKQADRLGA KFTIVIGDQE LENNKIDVKN DATA SEQUENCE MTTGESETIE LDALVEYFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 I N 1.647 122.215 120.570 -0.003 0.000 2.396 2 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 2 I C -0.332 175.782 176.117 -0.003 0.000 0.999 2 I CA -0.594 60.704 61.300 -0.004 0.000 1.310 2 I CB 1.621 39.616 38.000 -0.008 0.000 1.404 2 I HN 0.635 nan 8.210 nan 0.000 0.496 3 K N 4.885 125.284 120.400 -0.001 0.000 2.208 3 K HA 0.547 4.867 4.320 -0.000 0.000 0.247 3 K C -0.360 176.239 176.600 -0.002 0.000 0.953 3 K CA -0.838 55.450 56.287 0.001 0.000 0.837 3 K CB 1.981 34.485 32.500 0.008 0.000 1.131 3 K HN 0.456 nan 8.250 nan 0.000 0.431 4 I N 3.566 124.133 120.570 -0.005 0.000 2.932 4 I HA -0.046 4.124 4.170 -0.000 0.000 0.295 4 I C -1.819 174.298 176.117 0.001 0.000 1.227 4 I CA -1.164 60.129 61.300 -0.012 0.000 1.429 4 I CB 0.577 38.566 38.000 -0.018 0.000 1.339 4 I HN 0.451 nan 8.210 nan 0.000 0.589 5 P HA 0.071 nan 4.420 nan 0.000 0.269 5 P C -0.713 176.612 177.300 0.041 0.000 1.209 5 P CA -0.306 62.804 63.100 0.017 0.000 0.776 5 P CB 0.395 32.100 31.700 0.008 0.000 0.876 6 R N 1.760 122.297 120.500 0.062 0.000 2.640 6 R HA 0.269 4.609 4.340 -0.000 0.000 0.270 6 R C 1.045 177.417 176.300 0.119 0.000 1.024 6 R CA 1.228 57.378 56.100 0.084 0.000 1.085 6 R CB -0.665 29.685 30.300 0.083 0.000 0.963 6 R HN 0.796 nan 8.270 nan 0.000 0.426 7 G N 2.204 111.096 108.800 0.153 0.000 2.198 7 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 7 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 7 G C -0.072 174.984 174.900 0.260 0.000 1.025 7 G CA 0.628 45.876 45.100 0.247 0.000 0.769 7 G HN 0.658 nan 8.290 nan 0.000 0.507 8 T N -0.232 114.379 114.554 0.096 0.000 2.893 8 T HA 0.677 5.027 4.350 -0.000 0.000 0.291 8 T C -0.188 174.384 174.700 -0.213 0.000 1.028 8 T CA 0.053 62.096 62.100 -0.095 0.000 0.995 8 T CB 1.616 70.455 68.868 -0.048 0.000 1.051 8 T HN 0.764 nan 8.240 nan 0.000 0.470 9 Q N 1.737 121.276 119.800 -0.436 0.000 2.421 9 Q HA 0.709 5.049 4.340 -0.000 0.000 0.280 9 Q C -1.687 174.152 176.000 -0.268 0.000 1.085 9 Q CA -1.115 54.483 55.803 -0.343 0.000 0.807 9 Q CB 1.647 30.098 28.738 -0.478 0.000 1.405 9 Q HN 0.275 nan 8.270 nan 0.000 0.419 10 D N 1.416 121.715 120.400 -0.169 0.000 2.225 10 D HA 0.408 5.047 4.640 -0.000 0.000 0.249 10 D C -0.524 175.680 176.300 -0.161 0.000 1.052 10 D CA -0.291 53.615 54.000 -0.157 0.000 0.909 10 D CB 1.357 42.097 40.800 -0.100 0.000 1.186 10 D HN 0.519 nan 8.370 nan 0.000 0.431 11 I N 2.446 122.889 120.570 -0.212 0.000 2.361 11 I HA 0.133 4.303 4.170 -0.000 0.000 0.282 11 I C 0.191 176.229 176.117 -0.132 0.000 1.075 11 I CA -0.373 60.794 61.300 -0.222 0.000 1.205 11 I CB 0.295 37.985 38.000 -0.517 0.000 1.406 11 I HN 0.068 nan 8.210 nan 0.000 0.481 12 L N 7.227 128.416 121.223 -0.057 0.000 2.472 12 L HA 0.209 4.549 4.340 -0.000 0.000 0.260 12 L C -1.087 175.782 176.870 -0.002 0.000 1.209 12 L CA -1.447 53.377 54.840 -0.027 0.000 0.817 12 L CB -0.008 42.046 42.059 -0.009 0.000 1.106 12 L HN 0.284 nan 8.230 nan 0.000 0.479 13 P HA -0.245 nan 4.420 nan 0.000 0.218 13 P C 1.123 178.447 177.300 0.040 0.000 1.147 13 P CA 1.300 64.413 63.100 0.022 0.000 0.827 13 P CB 0.139 31.851 31.700 0.020 0.000 0.778 14 E N -1.098 119.127 120.200 0.043 0.000 2.299 14 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 14 E C 0.832 177.480 176.600 0.080 0.000 0.998 14 E CA 0.772 57.203 56.400 0.052 0.000 0.851 14 E CB 0.024 29.749 29.700 0.042 0.000 0.795 14 E HN 0.243 nan 8.360 nan 0.000 0.492 15 D N -0.441 120.024 120.400 0.108 0.000 2.431 15 D HA -0.055 4.584 4.640 -0.000 0.000 0.227 15 D C 2.055 178.526 176.300 0.285 0.000 1.030 15 D CA 0.885 55.006 54.000 0.201 0.000 0.897 15 D CB -0.018 40.928 40.800 0.244 0.000 1.058 15 D HN 0.122 nan 8.370 nan 0.000 0.500 16 S N 2.347 118.139 115.700 0.152 0.000 2.392 16 S HA -0.277 4.193 4.470 -0.000 0.000 0.232 16 S C 1.899 176.623 174.600 0.207 0.000 1.041 16 S CA 1.389 59.665 58.200 0.126 0.000 1.026 16 S CB -0.591 62.621 63.200 0.021 0.000 0.845 16 S HN 0.411 nan 8.310 nan 0.000 0.465 17 K N 1.757 122.255 120.400 0.163 0.000 2.097 17 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 17 K C 2.018 178.733 176.600 0.193 0.000 1.049 17 K CA 1.299 57.679 56.287 0.156 0.000 0.933 17 K CB -0.338 32.225 32.500 0.105 0.000 0.717 17 K HN 0.361 nan 8.250 nan 0.000 0.442 18 K N 0.161 120.672 120.400 0.184 0.000 2.057 18 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 18 K C 1.891 178.578 176.600 0.146 0.000 1.050 18 K CA 1.602 57.961 56.287 0.121 0.000 0.935 18 K CB -0.202 32.327 32.500 0.048 0.000 0.715 18 K HN 0.204 nan 8.250 nan 0.000 0.439 19 W N 1.611 122.946 121.300 0.059 0.000 2.355 19 W HA -0.065 4.595 4.660 -0.000 0.000 0.309 19 W C 2.223 178.787 176.519 0.075 0.000 1.206 19 W CA 0.996 58.370 57.345 0.049 0.000 1.284 19 W CB -0.214 29.267 29.460 0.035 0.000 1.145 19 W HN -0.020 nan 8.180 nan 0.000 0.502 20 R N -1.180 119.517 120.500 0.327 0.000 2.120 20 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 20 R C 2.062 178.481 176.300 0.199 0.000 1.123 20 R CA 1.630 57.865 56.100 0.226 0.000 0.975 20 R CB -0.979 29.430 30.300 0.181 0.000 0.866 20 R HN 0.295 nan 8.270 nan 0.000 0.446 21 Y N 1.366 121.727 120.300 0.101 0.000 2.145 21 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 21 Y C 2.029 178.004 175.900 0.126 0.000 1.145 21 Y CA 1.506 59.665 58.100 0.097 0.000 1.148 21 Y CB -0.160 38.356 38.460 0.094 0.000 0.981 21 Y HN -0.108 nan 8.280 nan 0.000 0.507 22 I N 0.357 121.055 120.570 0.213 0.000 2.090 22 I HA -0.330 3.840 4.170 -0.000 0.000 0.236 22 I C 2.329 178.453 176.117 0.011 0.000 1.064 22 I CA 1.953 63.305 61.300 0.087 0.000 1.324 22 I CB -0.497 37.344 38.000 -0.264 0.000 1.044 22 I HN 0.268 nan 8.210 nan 0.000 0.399 23 E N 0.560 120.773 120.200 0.022 0.000 2.086 23 E HA -0.317 4.033 4.350 -0.000 0.000 0.200 23 E C 1.957 178.571 176.600 0.024 0.000 1.012 23 E CA 1.765 58.200 56.400 0.059 0.000 0.812 23 E CB -0.368 29.428 29.700 0.161 0.000 0.743 23 E HN 0.463 nan 8.360 nan 0.000 0.453 24 N N 0.673 119.372 118.700 -0.002 0.000 2.188 24 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 24 N C 1.983 177.405 175.510 -0.146 0.000 1.018 24 N CA 1.260 54.279 53.050 -0.052 0.000 0.858 24 N CB 0.057 38.511 38.487 -0.055 0.000 0.989 24 N HN 0.190 nan 8.380 nan 0.000 0.426 25 Q N 0.518 120.186 119.800 -0.220 0.000 2.119 25 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 25 Q C 2.240 178.053 176.000 -0.312 0.000 0.972 25 Q CA 1.010 56.620 55.803 -0.322 0.000 0.847 25 Q CB 0.036 28.510 28.738 -0.439 0.000 0.903 25 Q HN 0.409 nan 8.270 nan 0.000 0.433 26 L N 0.461 121.536 121.223 -0.247 0.000 2.093 26 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 26 L C 1.757 178.439 176.870 -0.314 0.000 1.085 26 L CA 0.977 55.603 54.840 -0.357 0.000 0.755 26 L CB -0.332 41.401 42.059 -0.544 0.000 0.904 26 L HN 0.262 nan 8.230 nan 0.000 0.435 27 D N -0.049 120.252 120.400 -0.165 0.000 2.178 27 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 27 D C 2.036 178.212 176.300 -0.207 0.000 0.974 27 D CA 1.011 54.959 54.000 -0.088 0.000 0.841 27 D CB 0.015 40.864 40.800 0.081 0.000 0.953 27 D HN 0.428 nan 8.370 nan 0.000 0.478 28 E N 0.088 120.110 120.200 -0.296 0.000 2.046 28 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 28 E C 2.008 178.039 176.600 -0.949 0.000 0.982 28 E CA 0.194 56.309 56.400 -0.474 0.000 0.800 28 E CB 0.025 29.497 29.700 -0.380 0.000 0.756 28 E HN 0.062 nan 8.360 nan 0.000 0.449 29 L N 0.844 121.594 121.223 -0.788 0.000 2.043 29 L HA -0.201 4.138 4.340 -0.000 0.000 0.212 29 L C 2.243 178.856 176.870 -0.429 0.000 1.075 29 L CA 1.624 56.013 54.840 -0.751 0.000 0.752 29 L CB -0.626 41.128 42.059 -0.508 0.000 0.891 29 L HN 0.262 nan 8.230 nan 0.000 0.432 30 M N -1.822 117.556 119.600 -0.369 0.000 2.358 30 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 30 M C 2.180 178.485 176.300 0.008 0.000 1.064 30 M CA 1.201 56.391 55.300 -0.183 0.000 1.093 30 M CB -1.624 30.666 32.600 -0.516 0.000 1.401 30 M HN 0.211 nan 8.290 nan 0.000 0.440 31 T N 0.572 115.029 114.554 -0.162 0.000 2.777 31 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 31 T C 1.654 176.447 174.700 0.155 0.000 1.040 31 T CA 1.213 63.295 62.100 -0.030 0.000 1.141 31 T CB -0.229 68.573 68.868 -0.110 0.000 0.868 31 T HN 0.352 nan 8.240 nan 0.000 0.444 32 F N -0.761 119.218 119.950 0.049 0.000 2.186 32 F HA -0.054 4.472 4.527 -0.000 0.000 0.299 32 F C 1.922 177.631 175.800 -0.152 0.000 1.090 32 F CA 0.586 58.546 58.000 -0.067 0.000 1.307 32 F CB -0.323 38.604 39.000 -0.122 0.000 1.019 32 F HN 0.225 nan 8.300 nan 0.000 0.489 33 Y N -0.561 119.882 120.300 0.238 0.000 2.517 33 Y HA 0.015 4.565 4.550 -0.000 0.000 0.281 33 Y C 0.882 176.950 175.900 0.280 0.000 1.125 33 Y CA 0.328 58.591 58.100 0.271 0.000 1.283 33 Y CB -0.176 38.458 38.460 0.290 0.000 1.042 33 Y HN 0.060 nan 8.280 nan 0.000 0.547 34 N N -0.848 118.042 118.700 0.316 0.000 2.861 34 N HA -0.247 4.493 4.740 -0.000 0.000 0.247 34 N C -1.421 174.176 175.510 0.144 0.000 1.117 34 N CA 0.285 53.445 53.050 0.182 0.000 0.703 34 N CB -1.922 36.612 38.487 0.079 0.000 1.052 34 N HN 0.376 nan 8.380 nan 0.000 0.555 35 Y N 0.460 120.854 120.300 0.155 0.000 2.323 35 Y HA 0.469 5.019 4.550 -0.000 0.000 0.331 35 Y C 0.817 176.887 175.900 0.284 0.000 1.092 35 Y CA -0.502 57.709 58.100 0.186 0.000 1.150 35 Y CB 1.037 39.592 38.460 0.159 0.000 1.200 35 Y HN -0.185 nan 8.280 nan 0.000 0.472 36 K N 2.632 123.207 120.400 0.293 0.000 2.164 36 K HA 0.239 4.559 4.320 -0.000 0.000 0.258 36 K C -0.616 175.942 176.600 -0.069 0.000 0.951 36 K CA -0.834 55.548 56.287 0.159 0.000 0.844 36 K CB 1.964 34.492 32.500 0.047 0.000 1.099 36 K HN 0.718 nan 8.250 nan 0.000 0.435 37 E N 2.427 122.407 120.200 -0.366 0.000 2.354 37 E HA 0.256 4.606 4.350 -0.000 0.000 0.269 37 E C -0.782 175.614 176.600 -0.340 0.000 1.036 37 E CA -0.308 55.632 56.400 -0.767 0.000 0.876 37 E CB 0.859 30.080 29.700 -0.798 0.000 1.009 37 E HN 0.459 nan 8.360 nan 0.000 0.416 38 I N 3.223 123.627 120.570 -0.277 0.000 2.730 38 I HA 0.424 4.594 4.170 -0.000 0.000 0.298 38 I C -1.262 174.792 176.117 -0.106 0.000 1.089 38 I CA -0.946 60.271 61.300 -0.137 0.000 1.041 38 I CB 1.401 39.362 38.000 -0.065 0.000 1.235 38 I HN 0.547 nan 8.210 nan 0.000 0.423 39 R N 4.769 125.218 120.500 -0.085 0.000 2.451 39 R HA 0.435 4.775 4.340 -0.000 0.000 0.307 39 R C -0.993 175.268 176.300 -0.066 0.000 0.965 39 R CA -0.677 55.384 56.100 -0.065 0.000 0.865 39 R CB 2.107 32.370 30.300 -0.061 0.000 1.174 39 R HN 0.533 nan 8.270 nan 0.000 0.455 40 T N 3.507 118.019 114.554 -0.070 0.000 2.934 40 T HA 0.351 4.701 4.350 -0.000 0.000 0.283 40 T C -2.041 172.596 174.700 -0.106 0.000 1.005 40 T CA -1.363 60.693 62.100 -0.073 0.000 1.041 40 T CB 1.279 70.102 68.868 -0.075 0.000 1.042 40 T HN 0.262 nan 8.240 nan 0.000 0.505 41 P HA 0.183 nan 4.420 nan 0.000 0.271 41 P C 0.932 178.062 177.300 -0.284 0.000 1.233 41 P CA -0.446 62.485 63.100 -0.282 0.000 0.789 41 P CB 0.410 31.876 31.700 -0.389 0.000 0.951 42 I N 0.029 120.363 120.570 -0.393 0.000 2.394 42 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 42 I C 1.086 177.090 176.117 -0.188 0.000 1.136 42 I CA 1.425 62.576 61.300 -0.248 0.000 1.425 42 I CB -0.913 36.949 38.000 -0.230 0.000 1.079 42 I HN 0.332 nan 8.210 nan 0.000 0.425 43 F N -0.261 119.662 119.950 -0.045 0.000 2.579 43 F HA 0.781 5.308 4.527 -0.000 0.000 0.324 43 F C -0.053 175.781 175.800 0.056 0.000 1.058 43 F CA -0.942 57.044 58.000 -0.023 0.000 0.944 43 F CB 1.281 40.235 39.000 -0.077 0.000 1.245 43 F HN -0.246 nan 8.300 nan 0.000 0.477 44 E N -0.004 120.470 120.200 0.457 0.000 2.445 44 E HA 0.240 4.590 4.350 -0.000 0.000 0.273 44 E C -1.362 175.399 176.600 0.268 0.000 0.961 44 E CA -1.065 55.544 56.400 0.347 0.000 0.807 44 E CB 2.059 31.976 29.700 0.362 0.000 1.362 44 E HN 0.666 nan 8.360 nan 0.000 0.453 45 S N -0.093 115.678 115.700 0.118 0.000 2.537 45 S HA 0.006 4.476 4.470 -0.000 0.000 0.286 45 S C 1.037 175.695 174.600 0.096 0.000 1.299 45 S CA 0.116 58.346 58.200 0.051 0.000 1.067 45 S CB 0.314 63.510 63.200 -0.007 0.000 0.864 45 S HN 0.452 nan 8.310 nan 0.000 0.494 46 T N 4.400 119.007 114.554 0.088 0.000 2.721 46 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 46 T C 0.895 175.664 174.700 0.116 0.000 1.038 46 T CA 2.150 64.339 62.100 0.148 0.000 1.145 46 T CB -0.608 68.298 68.868 0.063 0.000 0.858 46 T HN 0.739 nan 8.240 nan 0.000 0.459 47 D N 0.443 120.861 120.400 0.029 0.000 2.354 47 D HA -0.014 4.626 4.640 -0.000 0.000 0.216 47 D C 1.674 177.930 176.300 -0.072 0.000 0.970 47 D CA 0.186 54.179 54.000 -0.012 0.000 0.905 47 D CB -0.246 40.538 40.800 -0.026 0.000 0.903 47 D HN 0.235 nan 8.370 nan 0.000 0.508 48 L N -0.942 120.184 121.223 -0.162 0.000 2.102 48 L HA 0.067 4.407 4.340 -0.000 0.000 0.202 48 L C 1.333 177.959 176.870 -0.407 0.000 1.076 48 L CA 1.438 56.055 54.840 -0.372 0.000 0.761 48 L CB -0.377 41.292 42.059 -0.650 0.000 0.921 48 L HN -0.089 nan 8.230 nan 0.000 0.444 49 F N -0.280 119.678 119.950 0.014 0.000 2.661 49 F HA 0.178 4.704 4.527 -0.000 0.000 0.298 49 F C 2.337 178.156 175.800 0.032 0.000 1.137 49 F CA 0.596 58.615 58.000 0.032 0.000 1.454 49 F CB -1.123 37.912 39.000 0.058 0.000 1.103 49 F HN 0.161 nan 8.300 nan 0.000 0.577 50 A N 0.068 122.962 122.820 0.123 0.000 1.929 50 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 50 A C 1.766 179.380 177.584 0.049 0.000 1.176 50 A CA 0.374 52.462 52.037 0.084 0.000 0.628 50 A CB -0.273 18.756 19.000 0.048 0.000 0.816 50 A HN -0.000 nan 8.150 nan 0.000 0.444 64 M N 0.464 120.236 119.600 0.287 0.000 2.631 64 M HA 0.417 4.897 4.480 -0.000 0.000 0.288 64 M C -1.261 175.264 176.300 0.375 0.000 1.260 64 M CA -0.804 54.690 55.300 0.323 0.000 0.842 64 M CB 1.715 34.415 32.600 0.167 0.000 1.743 64 M HN 0.351 nan 8.290 nan 0.000 0.461 65 Y N 0.843 121.286 120.300 0.238 0.000 2.600 65 Y HA 0.313 4.863 4.550 -0.000 0.000 0.351 65 Y C 0.140 176.226 175.900 0.310 0.000 1.042 65 Y CA -0.169 58.060 58.100 0.216 0.000 1.333 65 Y CB -0.118 38.351 38.460 0.015 0.000 1.172 65 Y HN 0.423 nan 8.280 nan 0.000 0.517 66 T N 5.226 120.027 114.554 0.412 0.000 2.895 66 T HA 0.734 5.084 4.350 -0.000 0.000 0.283 66 T C -0.857 174.095 174.700 0.420 0.000 1.014 66 T CA -0.630 61.638 62.100 0.281 0.000 1.037 66 T CB 0.686 69.642 68.868 0.147 0.000 1.006 66 T HN 0.385 nan 8.240 nan 0.000 0.468 67 F N -0.887 119.069 119.950 0.010 0.000 2.622 67 F HA 0.525 5.051 4.527 -0.000 0.000 0.318 67 F C -0.250 175.523 175.800 -0.045 0.000 1.135 67 F CA -1.396 56.595 58.000 -0.014 0.000 1.015 67 F CB 1.277 40.263 39.000 -0.022 0.000 1.275 67 F HN 0.236 nan 8.300 nan 0.000 0.457 68 K N 2.929 123.352 120.400 0.038 0.000 2.989 68 K HA 0.109 4.429 4.320 -0.000 0.000 0.264 68 K C -0.821 175.753 176.600 -0.043 0.000 1.228 68 K CA 0.154 56.416 56.287 -0.041 0.000 1.186 68 K CB -0.455 32.042 32.500 -0.005 0.000 1.409 68 K HN 0.575 nan 8.250 nan 0.000 0.271 69 D N 0.139 120.464 120.400 -0.125 0.000 2.481 69 D HA 0.127 4.767 4.640 -0.000 0.000 0.283 69 D C 0.278 176.487 176.300 -0.151 0.000 1.192 69 D CA -0.500 53.456 54.000 -0.073 0.000 1.100 69 D CB 0.333 41.167 40.800 0.057 0.000 1.166 69 D HN -0.163 nan 8.370 nan 0.000 0.584 70 K N -0.599 119.714 120.400 -0.145 0.000 3.130 70 K HA -0.127 4.193 4.320 -0.000 0.000 0.282 70 K C 0.128 176.684 176.600 -0.073 0.000 1.145 70 K CA 1.093 57.303 56.287 -0.129 0.000 0.831 70 K CB -1.553 30.828 32.500 -0.198 0.000 1.226 70 K HN 0.832 nan 8.250 nan 0.000 0.478 71 G N 0.122 108.891 108.800 -0.052 0.000 2.600 71 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.251 71 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.251 71 G C 0.101 174.979 174.900 -0.036 0.000 1.142 71 G CA 0.426 45.507 45.100 -0.033 0.000 0.994 71 G HN 0.485 nan 8.290 nan 0.000 0.511 72 D N -1.580 118.800 120.400 -0.035 0.000 3.006 72 D HA -0.208 4.432 4.640 -0.000 0.000 0.208 72 D C 1.181 177.452 176.300 -0.050 0.000 1.116 72 D CA 2.072 56.053 54.000 -0.031 0.000 0.998 72 D CB -0.455 40.334 40.800 -0.018 0.000 1.124 72 D HN 0.986 nan 8.370 nan 0.000 0.413 73 R N 0.391 120.849 120.500 -0.070 0.000 2.643 73 R HA 0.302 4.642 4.340 -0.000 0.000 0.270 73 R C 0.331 176.555 176.300 -0.127 0.000 1.061 73 R CA 0.135 56.186 56.100 -0.083 0.000 1.107 73 R CB 0.784 31.033 30.300 -0.085 0.000 0.999 73 R HN -0.023 nan 8.270 nan 0.000 0.460 74 S N 3.367 119.003 115.700 -0.107 0.000 2.430 74 S HA 0.361 4.831 4.470 -0.000 0.000 0.289 74 S C 0.081 174.572 174.600 -0.181 0.000 1.143 74 S CA -0.849 57.271 58.200 -0.134 0.000 1.067 74 S CB 0.010 63.173 63.200 -0.062 0.000 0.964 74 S HN 0.488 nan 8.310 nan 0.000 0.485 75 I N 1.913 122.265 120.570 -0.363 0.000 2.910 75 I HA 0.791 4.961 4.170 -0.000 0.000 0.310 75 I C -0.633 175.269 176.117 -0.360 0.000 1.043 75 I CA -0.678 60.385 61.300 -0.395 0.000 1.053 75 I CB 2.472 40.034 38.000 -0.730 0.000 1.242 75 I HN 0.329 nan 8.210 nan 0.000 0.452 76 T N 3.960 118.457 114.554 -0.095 0.000 3.032 76 T HA 0.396 4.746 4.350 -0.000 0.000 0.312 76 T C -0.683 174.059 174.700 0.070 0.000 1.078 76 T CA -0.419 61.697 62.100 0.027 0.000 1.028 76 T CB 1.641 70.573 68.868 0.107 0.000 1.091 76 T HN 0.375 nan 8.240 nan 0.000 0.457 77 L N 4.424 125.700 121.223 0.088 0.000 2.562 77 L HA 0.224 4.564 4.340 -0.000 0.000 0.271 77 L C 1.257 178.036 176.870 -0.151 0.000 1.167 77 L CA 0.114 54.916 54.840 -0.063 0.000 0.917 77 L CB -0.101 41.806 42.059 -0.252 0.000 1.187 77 L HN 0.574 nan 8.230 nan 0.000 0.482 78 R N 6.176 126.561 120.500 -0.192 0.000 2.538 78 R HA 0.076 4.416 4.340 -0.000 0.000 0.282 78 R C -2.034 174.136 176.300 -0.216 0.000 1.009 78 R CA -0.846 54.973 56.100 -0.468 0.000 1.063 78 R CB -0.013 30.261 30.300 -0.043 0.000 0.945 78 R HN 0.431 nan 8.270 nan 0.000 0.414 79 P HA -0.018 nan 4.420 nan 0.000 0.245 79 P C -0.921 176.444 177.300 0.108 0.000 1.199 79 P CA 0.797 63.910 63.100 0.021 0.000 0.807 79 P CB 0.429 32.151 31.700 0.038 0.000 1.002 80 E N -2.579 117.667 120.200 0.077 0.000 2.416 80 E HA 0.540 4.890 4.350 -0.000 0.000 0.280 80 E C 0.255 176.875 176.600 0.033 0.000 1.055 80 E CA -0.912 55.552 56.400 0.107 0.000 0.825 80 E CB -0.171 29.644 29.700 0.191 0.000 1.312 80 E HN -0.188 nan 8.360 nan 0.000 0.452 81 G N -0.154 108.543 108.800 -0.172 0.000 3.088 81 G HA2 0.046 4.006 3.960 -0.000 0.000 0.217 81 G HA3 0.046 4.006 3.960 -0.000 0.000 0.217 81 G C 0.485 175.169 174.900 -0.362 0.000 1.159 81 G CA 0.602 45.383 45.100 -0.531 0.000 0.760 81 G HN 0.456 nan 8.290 nan 0.000 0.550 82 T N 1.448 115.955 114.554 -0.079 0.000 2.732 82 T HA 0.043 4.393 4.350 -0.000 0.000 0.261 82 T C 2.827 177.477 174.700 -0.083 0.000 1.040 82 T CA 1.189 63.269 62.100 -0.032 0.000 1.145 82 T CB -0.239 68.626 68.868 -0.005 0.000 0.866 82 T HN 0.279 nan 8.240 nan 0.000 0.427 83 A N 1.418 124.196 122.820 -0.070 0.000 2.019 83 A HA 0.202 4.522 4.320 -0.000 0.000 0.219 83 A C 2.550 180.031 177.584 -0.172 0.000 1.164 83 A CA 1.707 53.649 52.037 -0.157 0.000 0.644 83 A CB -0.924 17.936 19.000 -0.234 0.000 0.805 83 A HN 0.513 nan 8.150 nan 0.000 0.449 84 A N -0.795 121.957 122.820 -0.114 0.000 1.930 84 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 84 A C 2.148 179.697 177.584 -0.058 0.000 1.176 84 A CA 1.404 53.387 52.037 -0.089 0.000 0.632 84 A CB -0.658 18.323 19.000 -0.032 0.000 0.819 84 A HN 0.325 nan 8.150 nan 0.000 0.445 85 V N -0.400 119.476 119.914 -0.064 0.000 2.427 85 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 85 V C 2.521 178.645 176.094 0.050 0.000 1.051 85 V CA 1.884 64.190 62.300 0.009 0.000 1.048 85 V CB -0.456 31.397 31.823 0.050 0.000 0.666 85 V HN 0.362 nan 8.190 nan 0.000 0.456 86 V N -0.179 119.726 119.914 -0.015 0.000 2.453 86 V HA -0.169 3.950 4.120 -0.000 0.000 0.247 86 V C 2.596 178.721 176.094 0.051 0.000 1.048 86 V CA 1.843 64.139 62.300 -0.006 0.000 1.049 86 V CB -0.729 31.029 31.823 -0.108 0.000 0.672 86 V HN 0.458 nan 8.190 nan 0.000 0.457 87 R N -0.162 120.325 120.500 -0.022 0.000 2.115 87 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 87 R C 2.539 178.846 176.300 0.010 0.000 1.111 87 R CA 1.805 57.882 56.100 -0.038 0.000 0.976 87 R CB -0.344 29.894 30.300 -0.103 0.000 0.870 87 R HN 0.497 nan 8.270 nan 0.000 0.445 88 S N -0.372 115.375 115.700 0.078 0.000 2.371 88 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 88 S C 1.831 176.594 174.600 0.272 0.000 1.029 88 S CA 0.850 59.164 58.200 0.191 0.000 0.978 88 S CB -0.432 62.901 63.200 0.221 0.000 0.833 88 S HN 0.529 nan 8.310 nan 0.000 0.466 89 Y N 1.716 122.070 120.300 0.089 0.000 2.128 89 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 89 Y C 1.850 177.773 175.900 0.037 0.000 1.154 89 Y CA 2.064 60.208 58.100 0.073 0.000 1.149 89 Y CB -0.419 38.071 38.460 0.048 0.000 0.976 89 Y HN 0.298 nan 8.280 nan 0.000 0.505 90 I N 0.346 121.022 120.570 0.177 0.000 2.133 90 I HA -0.290 3.880 4.170 -0.000 0.000 0.238 90 I C 2.564 178.618 176.117 -0.106 0.000 1.074 90 I CA 1.902 63.215 61.300 0.021 0.000 1.342 90 I CB -0.556 37.478 38.000 0.057 0.000 1.053 90 I HN 0.272 nan 8.210 nan 0.000 0.404 91 E N 0.170 120.279 120.200 -0.151 0.000 2.171 91 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 91 E C 1.488 177.841 176.600 -0.412 0.000 0.997 91 E CA 1.568 57.790 56.400 -0.296 0.000 0.810 91 E CB -0.036 29.433 29.700 -0.385 0.000 0.738 91 E HN 0.627 nan 8.360 nan 0.000 0.467 92 H N -0.405 118.615 119.070 -0.083 0.000 2.524 92 H HA 0.200 4.756 4.556 -0.000 0.000 0.280 92 H C -0.338 174.904 175.328 -0.143 0.000 1.018 92 H CA 0.063 56.053 56.048 -0.096 0.000 1.165 92 H CB 0.281 29.995 29.762 -0.080 0.000 1.411 92 H HN -0.016 nan 8.280 nan 0.000 0.569 93 K N 0.345 120.664 120.400 -0.135 0.000 3.490 93 K HA -0.263 4.057 4.320 -0.000 0.000 0.273 93 K C 0.366 176.827 176.600 -0.231 0.000 0.916 93 K CA 0.320 56.500 56.287 -0.178 0.000 0.718 93 K CB -0.985 31.453 32.500 -0.105 0.000 1.477 93 K HN 0.518 nan 8.250 nan 0.000 0.452 94 M N 0.221 119.562 119.600 -0.432 0.000 2.394 94 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 94 M C 2.330 178.393 176.300 -0.394 0.000 1.073 94 M CA 1.247 56.289 55.300 -0.431 0.000 1.111 94 M CB -0.193 32.096 32.600 -0.518 0.000 1.401 94 M HN 0.384 nan 8.290 nan 0.000 0.448 95 Q N 0.310 119.805 119.800 -0.509 0.000 2.234 95 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 95 Q C 1.576 177.535 176.000 -0.068 0.000 0.980 95 Q CA 1.997 57.712 55.803 -0.148 0.000 0.869 95 Q CB -1.169 27.539 28.738 -0.050 0.000 0.912 95 Q HN 0.537 nan 8.270 nan 0.000 0.436 96 G N 0.460 109.201 108.800 -0.099 0.000 3.042 96 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.212 96 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.212 96 G C 0.092 174.965 174.900 -0.044 0.000 1.166 96 G CA -0.487 44.580 45.100 -0.054 0.000 0.767 96 G HN 0.324 nan 8.290 nan 0.000 0.546 97 N N 1.298 119.967 118.700 -0.052 0.000 2.458 97 N HA 0.164 4.904 4.740 -0.000 0.000 0.258 97 N C -0.690 174.810 175.510 -0.015 0.000 1.219 97 N CA -0.976 52.054 53.050 -0.034 0.000 0.902 97 N CB 1.811 40.279 38.487 -0.032 0.000 1.076 97 N HN -0.040 nan 8.380 nan 0.000 0.455 98 P HA -0.152 nan 4.420 nan 0.000 0.220 98 P C -0.362 176.935 177.300 -0.005 0.000 1.148 98 P CA 1.046 64.141 63.100 -0.008 0.000 0.803 98 P CB 0.127 31.822 31.700 -0.009 0.000 0.782 99 N N 1.294 119.990 118.700 -0.006 0.000 2.420 99 N HA 0.091 4.831 4.740 -0.000 0.000 0.249 99 N C -0.538 174.973 175.510 0.001 0.000 1.033 99 N CA 0.064 53.111 53.050 -0.005 0.000 0.944 99 N CB 0.188 38.670 38.487 -0.009 0.000 1.113 99 N HN -0.042 nan 8.380 nan 0.000 0.502 100 Q N 2.510 122.311 119.800 0.003 0.000 2.421 100 Q HA 0.523 4.863 4.340 -0.000 0.000 0.280 100 Q C -2.320 173.678 176.000 -0.003 0.000 1.085 100 Q CA -1.488 54.322 55.803 0.012 0.000 0.807 100 Q CB 1.787 30.541 28.738 0.028 0.000 1.405 100 Q HN 0.596 nan 8.270 nan 0.000 0.419 101 P HA 0.255 nan 4.420 nan 0.000 0.274 101 P C -0.294 177.002 177.300 -0.008 0.000 1.237 101 P CA -0.477 62.625 63.100 0.003 0.000 0.793 101 P CB 0.769 32.462 31.700 -0.011 0.000 0.977 102 I N 2.058 122.658 120.570 0.049 0.000 2.494 102 I HA 0.066 4.236 4.170 -0.000 0.000 0.289 102 I C 0.965 177.069 176.117 -0.021 0.000 1.106 102 I CA 0.122 61.458 61.300 0.060 0.000 1.369 102 I CB -0.862 37.269 38.000 0.219 0.000 1.410 102 I HN 0.266 nan 8.210 nan 0.000 0.523 103 K N 7.637 127.956 120.400 -0.135 0.000 2.347 103 K HA 0.615 4.935 4.320 -0.000 0.000 0.262 103 K C -0.800 175.727 176.600 -0.122 0.000 1.052 103 K CA -0.307 55.757 56.287 -0.372 0.000 0.946 103 K CB 1.234 33.192 32.500 -0.903 0.000 1.220 103 K HN 0.433 nan 8.250 nan 0.000 0.450 104 L N 3.164 124.458 121.223 0.117 0.000 2.341 104 L HA 0.620 4.960 4.340 -0.000 0.000 0.267 104 L C -0.709 176.327 176.870 0.276 0.000 1.009 104 L CA -1.403 53.546 54.840 0.181 0.000 0.819 104 L CB 1.172 43.298 42.059 0.112 0.000 1.323 104 L HN 0.521 nan 8.230 nan 0.000 0.425 105 Y N 0.616 120.923 120.300 0.011 0.000 2.609 105 Y HA 0.785 5.335 4.550 -0.000 0.000 0.342 105 Y C -1.315 174.447 175.900 -0.230 0.000 1.058 105 Y CA -1.310 56.628 58.100 -0.270 0.000 1.055 105 Y CB 1.500 39.728 38.460 -0.386 0.000 1.292 105 Y HN 0.512 nan 8.280 nan 0.000 0.476 106 Y N -0.025 120.111 120.300 -0.272 0.000 2.655 106 Y HA 0.754 5.304 4.550 -0.000 0.000 0.336 106 Y C -1.811 173.952 175.900 -0.228 0.000 1.154 106 Y CA -1.356 56.586 58.100 -0.264 0.000 1.055 106 Y CB 1.974 40.329 38.460 -0.175 0.000 1.295 106 Y HN 0.796 nan 8.280 nan 0.000 0.465 107 N N 0.251 119.079 118.700 0.214 0.000 2.697 107 N HA 0.555 5.295 4.740 -0.000 0.000 0.271 107 N C -1.230 174.442 175.510 0.270 0.000 1.149 107 N CA 0.337 53.572 53.050 0.309 0.000 0.939 107 N CB 1.797 40.565 38.487 0.468 0.000 1.534 107 N HN 1.411 nan 8.380 nan 0.000 0.556 108 G N 2.081 111.031 108.800 0.251 0.000 2.451 108 G HA2 0.411 4.371 3.960 -0.000 0.000 0.292 108 G HA3 0.411 4.371 3.960 -0.000 0.000 0.292 108 G C -3.398 171.522 174.900 0.032 0.000 1.427 108 G CA -0.731 44.447 45.100 0.129 0.000 0.792 108 G HN 0.279 nan 8.290 nan 0.000 0.498 109 P HA 0.369 nan 4.420 nan 0.000 0.275 109 P C -0.752 176.301 177.300 -0.411 0.000 1.227 109 P CA -0.016 62.914 63.100 -0.284 0.000 0.781 109 P CB 1.179 32.727 31.700 -0.253 0.000 0.906 110 M N 2.828 121.889 119.600 -0.899 0.000 2.602 110 M HA 0.460 4.940 4.480 -0.000 0.000 0.312 110 M C -0.559 175.007 176.300 -1.223 0.000 1.181 110 M CA -0.634 54.129 55.300 -0.896 0.000 0.910 110 M CB 1.247 33.164 32.600 -1.137 0.000 1.723 110 M HN 0.222 nan 8.290 nan 0.000 0.459 111 F N 1.725 121.532 119.950 -0.240 0.000 2.500 111 F HA 0.538 5.065 4.527 -0.000 0.000 0.349 111 F C 0.041 176.047 175.800 0.344 0.000 1.127 111 F CA -0.651 57.383 58.000 0.058 0.000 0.998 111 F CB 1.268 40.203 39.000 -0.109 0.000 1.237 111 F HN 0.363 nan 8.300 nan 0.000 0.439 112 R N 2.165 123.048 120.500 0.639 0.000 2.534 112 R HA 0.404 4.744 4.340 -0.000 0.000 0.301 112 R C -0.915 175.622 176.300 0.395 0.000 0.961 112 R CA -1.077 55.310 56.100 0.478 0.000 0.871 112 R CB 2.078 32.605 30.300 0.378 0.000 1.170 112 R HN 0.474 nan 8.270 nan 0.000 0.446 122 R N 0.479 121.174 120.500 0.324 0.000 2.148 122 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 122 R C 0.256 176.722 176.300 0.276 0.000 1.088 122 R CA 0.917 57.208 56.100 0.317 0.000 0.985 122 R CB 0.233 30.731 30.300 0.330 0.000 0.880 122 R HN 0.519 nan 8.270 nan 0.000 0.451 123 Q N 0.620 120.491 119.800 0.118 0.000 2.348 123 Q HA 0.329 4.669 4.340 -0.000 0.000 0.265 123 Q C -1.401 174.607 176.000 0.014 0.000 0.998 123 Q CA -0.781 54.861 55.803 -0.268 0.000 0.831 123 Q CB 0.801 29.305 28.738 -0.390 0.000 1.251 123 Q HN 0.033 nan 8.270 nan 0.000 0.456 124 F N 0.499 120.317 119.950 -0.220 0.000 2.603 124 F HA 0.546 5.072 4.527 -0.000 0.000 0.317 124 F C -0.788 175.013 175.800 0.002 0.000 1.066 124 F CA -1.347 56.656 58.000 0.005 0.000 0.941 124 F CB 1.220 40.281 39.000 0.101 0.000 1.291 124 F HN 0.321 nan 8.300 nan 0.000 0.472 125 N N 2.323 121.155 118.700 0.221 0.000 2.699 125 N HA 0.119 4.859 4.740 -0.000 0.000 0.232 125 N C -1.232 174.444 175.510 0.278 0.000 1.027 125 N CA -0.412 52.758 53.050 0.201 0.000 0.920 125 N CB 1.408 40.151 38.487 0.426 0.000 1.148 125 N HN 0.821 nan 8.380 nan 0.000 0.509 126 Q N 2.494 122.409 119.800 0.192 0.000 2.261 126 Q HA 0.322 4.662 4.340 -0.000 0.000 0.252 126 Q C -1.322 174.915 176.000 0.395 0.000 0.915 126 Q CA -0.395 55.601 55.803 0.322 0.000 0.915 126 Q CB 1.201 30.144 28.738 0.343 0.000 1.204 126 Q HN 0.402 nan 8.270 nan 0.000 0.421 127 F N 1.723 121.778 119.950 0.175 0.000 2.522 127 F HA 0.827 5.354 4.527 -0.000 0.000 0.324 127 F C -0.399 175.271 175.800 -0.216 0.000 1.077 127 F CA -0.070 57.928 58.000 -0.004 0.000 0.944 127 F CB 2.092 41.094 39.000 0.003 0.000 1.175 127 F HN 0.811 nan 8.300 nan 0.000 0.468 128 G N 2.857 110.781 108.800 -1.460 0.000 2.576 128 G HA2 0.532 4.492 3.960 -0.000 0.000 0.290 128 G HA3 0.532 4.492 3.960 -0.000 0.000 0.290 128 G C -2.181 171.889 174.900 -1.384 0.000 1.442 128 G CA -0.238 44.155 45.100 -1.177 0.000 0.792 128 G HN 1.263 nan 8.290 nan 0.000 0.491 129 V N -2.740 116.556 119.914 -1.030 0.000 3.074 129 V HA 0.997 5.117 4.120 -0.000 0.000 0.314 129 V C -1.298 174.659 176.094 -0.227 0.000 1.117 129 V CA -1.041 60.891 62.300 -0.613 0.000 1.014 129 V CB 2.293 33.637 31.823 -0.799 0.000 1.057 129 V HN 0.734 nan 8.190 nan 0.000 0.438 130 E N 1.732 121.976 120.200 0.073 0.000 2.287 130 E HA 0.648 4.998 4.350 -0.000 0.000 0.274 130 E C -1.012 175.719 176.600 0.218 0.000 0.896 130 E CA -0.261 56.243 56.400 0.174 0.000 0.788 130 E CB 1.894 31.700 29.700 0.177 0.000 1.244 130 E HN 1.242 nan 8.360 nan 0.000 0.408 131 A N 4.822 127.756 122.820 0.190 0.000 2.277 131 A HA 0.669 4.989 4.320 -0.000 0.000 0.318 131 A C -0.245 177.347 177.584 0.014 0.000 1.339 131 A CA -0.548 51.551 52.037 0.104 0.000 0.875 131 A CB -0.023 19.066 19.000 0.148 0.000 1.158 131 A HN 0.511 nan 8.150 nan 0.000 0.514 132 I N 1.480 122.045 120.570 -0.010 0.000 2.404 132 I HA 0.659 4.829 4.170 -0.000 0.000 0.293 132 I C 1.019 177.131 176.117 -0.008 0.000 0.992 132 I CA -0.354 60.903 61.300 -0.073 0.000 1.149 132 I CB 1.907 39.768 38.000 -0.231 0.000 1.315 132 I HN 0.913 nan 8.210 nan 0.000 0.446 133 G N 4.483 113.271 108.800 -0.020 0.000 2.173 133 G HA2 0.114 4.074 3.960 -0.000 0.000 0.174 133 G HA3 0.114 4.074 3.960 -0.000 0.000 0.174 133 G C -0.041 174.869 174.900 0.017 0.000 1.025 133 G CA -0.167 44.952 45.100 0.031 0.000 0.706 133 G HN 1.249 nan 8.290 nan 0.000 0.499 134 A N -0.013 122.805 122.820 -0.003 0.000 2.730 134 A HA 0.598 4.918 4.320 -0.000 0.000 0.280 134 A C -0.240 177.349 177.584 0.009 0.000 1.307 134 A CA 0.469 52.509 52.037 0.005 0.000 0.933 134 A CB 0.160 19.163 19.000 0.005 0.000 1.431 134 A HN 0.800 nan 8.150 nan 0.000 0.601 135 E N 1.876 122.085 120.200 0.015 0.000 2.383 135 E HA 0.265 4.615 4.350 -0.000 0.000 0.257 135 E C -0.354 176.280 176.600 0.057 0.000 1.079 135 E CA 0.180 56.614 56.400 0.056 0.000 0.934 135 E CB 0.278 30.012 29.700 0.057 0.000 0.978 135 E HN 0.501 nan 8.360 nan 0.000 0.462 136 N N 5.363 124.108 118.700 0.076 0.000 2.666 136 N HA 0.161 4.901 4.740 -0.000 0.000 0.260 136 N C -2.613 172.846 175.510 -0.084 0.000 1.077 136 N CA -1.634 51.363 53.050 -0.087 0.000 1.026 136 N CB 1.737 40.200 38.487 -0.039 0.000 1.653 136 N HN 0.105 nan 8.380 nan 0.000 0.533 137 P HA -0.202 nan 4.420 nan 0.000 0.216 137 P C 1.321 178.699 177.300 0.130 0.000 1.157 137 P CA 2.289 65.354 63.100 -0.059 0.000 0.880 137 P CB 0.185 31.821 31.700 -0.108 0.000 0.791 138 S N -1.615 114.101 115.700 0.026 0.000 2.419 138 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 138 S C 1.903 176.406 174.600 -0.162 0.000 1.019 138 S CA 1.502 59.498 58.200 -0.340 0.000 0.982 138 S CB -1.595 61.418 63.200 -0.313 0.000 0.789 138 S HN -0.027 nan 8.310 nan 0.000 0.490 139 V N 2.210 122.111 119.914 -0.022 0.000 2.407 139 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 139 V C 2.319 178.471 176.094 0.096 0.000 1.041 139 V CA 1.976 64.305 62.300 0.047 0.000 1.040 139 V CB -0.930 30.931 31.823 0.063 0.000 0.671 139 V HN 0.388 nan 8.190 nan 0.000 0.455 140 D N 0.790 121.267 120.400 0.129 0.000 2.144 140 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 140 D C 2.185 178.535 176.300 0.083 0.000 0.984 140 D CA 1.555 55.646 54.000 0.151 0.000 0.834 140 D CB -0.330 40.612 40.800 0.237 0.000 0.955 140 D HN 0.417 nan 8.370 nan 0.000 0.465 141 A N 0.692 123.542 122.820 0.051 0.000 1.877 141 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 141 A C 2.110 179.698 177.584 0.006 0.000 1.186 141 A CA 1.860 53.895 52.037 -0.003 0.000 0.620 141 A CB -0.688 18.233 19.000 -0.131 0.000 0.822 141 A HN 0.306 nan 8.150 nan 0.000 0.443 142 E N 0.092 120.310 120.200 0.031 0.000 2.058 142 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 142 E C 1.988 178.688 176.600 0.167 0.000 0.997 142 E CA 2.022 58.508 56.400 0.143 0.000 0.801 142 E CB -0.251 29.562 29.700 0.189 0.000 0.746 142 E HN 0.549 nan 8.360 nan 0.000 0.450 143 V N -0.098 119.905 119.914 0.148 0.000 2.548 143 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 143 V C 2.141 178.233 176.094 -0.003 0.000 1.055 143 V CA 1.335 63.725 62.300 0.150 0.000 1.065 143 V CB -0.388 31.613 31.823 0.296 0.000 0.681 143 V HN 0.263 nan 8.190 nan 0.000 0.462 144 L N 0.674 121.818 121.223 -0.131 0.000 2.109 144 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 144 L C 3.008 179.780 176.870 -0.164 0.000 1.086 144 L CA 1.378 56.017 54.840 -0.336 0.000 0.760 144 L CB -0.865 40.986 42.059 -0.346 0.000 0.910 144 L HN 0.420 nan 8.230 nan 0.000 0.437 145 A N -0.227 122.574 122.820 -0.032 0.000 1.972 145 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 145 A C 2.339 179.974 177.584 0.086 0.000 1.169 145 A CA 1.783 53.852 52.037 0.053 0.000 0.635 145 A CB -0.455 18.620 19.000 0.126 0.000 0.810 145 A HN 0.432 nan 8.150 nan 0.000 0.446 146 M N -0.737 118.857 119.600 -0.010 0.000 2.123 146 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 146 M C 2.055 178.284 176.300 -0.118 0.000 1.069 146 M CA 1.934 57.094 55.300 -0.234 0.000 1.133 146 M CB -0.164 32.108 32.600 -0.547 0.000 1.356 146 M HN 0.224 nan 8.290 nan 0.000 0.415 147 V N 0.804 120.618 119.914 -0.165 0.000 2.490 147 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 147 V C 2.231 178.340 176.094 0.026 0.000 1.061 147 V CA 1.943 64.091 62.300 -0.253 0.000 1.064 147 V CB -0.279 31.230 31.823 -0.522 0.000 0.670 147 V HN 0.627 nan 8.190 nan 0.000 0.461 148 M N -0.843 118.764 119.600 0.013 0.000 2.193 148 M HA -0.032 4.448 4.480 -0.000 0.000 0.265 148 M C 2.085 178.490 176.300 0.174 0.000 1.071 148 M CA 1.897 57.251 55.300 0.090 0.000 1.140 148 M CB -0.781 31.843 32.600 0.039 0.000 1.369 148 M HN 0.565 nan 8.290 nan 0.000 0.423 149 H N 0.373 119.463 119.070 0.034 0.000 2.290 149 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 149 H C 1.925 177.250 175.328 -0.005 0.000 1.087 149 H CA 2.427 58.500 56.048 0.042 0.000 1.291 149 H CB -0.665 29.148 29.762 0.086 0.000 1.369 149 H HN 0.403 nan 8.280 nan 0.000 0.492 150 I N -0.257 120.324 120.570 0.020 0.000 2.087 150 I HA -0.410 3.760 4.170 -0.000 0.000 0.240 150 I C 2.292 178.372 176.117 -0.061 0.000 1.054 150 I CA 1.978 63.181 61.300 -0.162 0.000 1.311 150 I CB -0.560 37.267 38.000 -0.289 0.000 1.024 150 I HN 0.234 nan 8.210 nan 0.000 0.402 151 Y N 0.554 120.923 120.300 0.114 0.000 2.224 151 Y HA -0.240 4.310 4.550 -0.000 0.000 0.289 151 Y C 2.696 178.693 175.900 0.161 0.000 1.146 151 Y CA 1.306 59.498 58.100 0.154 0.000 1.182 151 Y CB -0.465 38.030 38.460 0.058 0.000 0.983 151 Y HN 0.251 nan 8.280 nan 0.000 0.524 152 Q N -0.577 119.374 119.800 0.252 0.000 2.230 152 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 152 Q C 2.330 178.402 176.000 0.119 0.000 0.963 152 Q CA 1.347 57.253 55.803 0.171 0.000 0.866 152 Q CB -0.216 28.597 28.738 0.124 0.000 0.931 152 Q HN 0.549 nan 8.270 nan 0.000 0.452 153 S N -0.323 115.417 115.700 0.067 0.000 2.474 153 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 153 S C 1.247 175.684 174.600 -0.272 0.000 0.997 153 S CA 0.646 58.773 58.200 -0.123 0.000 0.949 153 S CB -0.208 62.814 63.200 -0.297 0.000 0.766 153 S HN 0.264 nan 8.310 nan 0.000 0.517 154 F N 1.700 121.671 119.950 0.035 0.000 2.727 154 F HA 0.443 4.970 4.527 -0.000 0.000 0.302 154 F C 1.966 177.795 175.800 0.049 0.000 1.097 154 F CA -0.029 57.999 58.000 0.047 0.000 1.330 154 F CB 0.087 39.092 39.000 0.008 0.000 1.084 154 F HN 0.391 nan 8.300 nan 0.000 0.578 155 G N 0.163 109.067 108.800 0.173 0.000 2.175 155 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 155 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 155 G C 0.085 175.041 174.900 0.094 0.000 0.982 155 G CA -0.487 44.680 45.100 0.111 0.000 0.641 155 G HN 0.049 nan 8.290 nan 0.000 0.527 156 L N -0.052 121.255 121.223 0.139 0.000 2.461 156 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 156 L C 1.407 178.312 176.870 0.058 0.000 1.197 156 L CA 1.076 55.974 54.840 0.096 0.000 0.836 156 L CB 1.192 43.346 42.059 0.159 0.000 1.105 156 L HN 0.304 nan 8.230 nan 0.000 0.477 157 K N 0.384 120.773 120.400 -0.018 0.000 2.544 157 K HA 0.150 4.470 4.320 -0.000 0.000 0.213 157 K C -0.027 176.651 176.600 0.132 0.000 1.392 157 K CA -0.025 56.256 56.287 -0.009 0.000 0.980 157 K CB 0.493 32.924 32.500 -0.114 0.000 1.177 157 K HN 0.485 nan 8.250 nan 0.000 0.570 158 H N 1.087 120.176 119.070 0.032 0.000 2.579 158 H HA 0.185 4.741 4.556 -0.000 0.000 0.289 158 H C -0.460 174.864 175.328 -0.006 0.000 1.270 158 H CA -0.494 55.563 56.048 0.017 0.000 1.060 158 H CB -0.276 29.501 29.762 0.026 0.000 1.554 158 H HN -0.061 nan 8.280 nan 0.000 0.515 159 L N 0.779 122.065 121.223 0.105 0.000 2.453 159 L HA 0.251 4.591 4.340 -0.000 0.000 0.261 159 L C 0.627 177.504 176.870 0.012 0.000 1.179 159 L CA 0.067 54.918 54.840 0.019 0.000 0.813 159 L CB 0.382 42.448 42.059 0.012 0.000 1.110 159 L HN 0.287 nan 8.230 nan 0.000 0.466 160 K N 2.245 122.635 120.400 -0.017 0.000 2.739 160 K HA 0.250 4.570 4.320 -0.000 0.000 0.288 160 K C -1.614 174.990 176.600 0.007 0.000 1.142 160 K CA -0.474 55.811 56.287 -0.003 0.000 1.060 160 K CB 0.602 33.096 32.500 -0.010 0.000 1.338 160 K HN 0.384 nan 8.250 nan 0.000 0.514 161 L N 5.361 126.604 121.223 0.033 0.000 2.360 161 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 161 L C -1.121 175.824 176.870 0.125 0.000 1.121 161 L CA 0.066 54.947 54.840 0.067 0.000 0.845 161 L CB 1.143 43.235 42.059 0.055 0.000 1.143 161 L HN 0.426 nan 8.230 nan 0.000 0.452 162 V N 7.222 127.222 119.914 0.142 0.000 2.448 162 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 162 V C 0.305 176.526 176.094 0.213 0.000 1.025 162 V CA -0.618 61.780 62.300 0.164 0.000 0.859 162 V CB 1.827 33.715 31.823 0.109 0.000 0.988 162 V HN 0.737 nan 8.190 nan 0.000 0.431 163 I N 1.822 122.530 120.570 0.230 0.000 3.002 163 I HA 0.741 4.911 4.170 -0.000 0.000 0.310 163 I C -0.726 175.507 176.117 0.194 0.000 1.087 163 I CA -0.579 60.861 61.300 0.234 0.000 1.017 163 I CB 2.467 40.593 38.000 0.212 0.000 1.226 163 I HN 0.701 nan 8.210 nan 0.000 0.443 164 N N 1.082 119.848 118.700 0.110 0.000 3.046 164 N HA 0.398 5.138 4.740 -0.000 0.000 0.243 164 N C -1.953 173.398 175.510 -0.264 0.000 1.452 164 N CA -0.361 52.644 53.050 -0.075 0.000 0.882 164 N CB 2.429 40.895 38.487 -0.035 0.000 1.425 164 N HN 0.803 nan 8.380 nan 0.000 0.517 165 S N 0.300 115.711 115.700 -0.482 0.000 2.540 165 S HA 0.423 4.893 4.470 -0.000 0.000 0.275 165 S C -0.292 174.144 174.600 -0.274 0.000 1.123 165 S CA -0.547 57.404 58.200 -0.415 0.000 0.907 165 S CB 1.177 63.965 63.200 -0.687 0.000 1.081 165 S HN 0.440 nan 8.310 nan 0.000 0.476 166 V N 1.924 121.725 119.914 -0.187 0.000 3.043 166 V HA 0.705 4.825 4.120 -0.000 0.000 0.357 166 V C 1.125 177.095 176.094 -0.207 0.000 1.372 166 V CA 0.151 62.358 62.300 -0.155 0.000 1.214 166 V CB -0.892 30.875 31.823 -0.094 0.000 1.224 166 V HN 1.469 nan 8.190 nan 0.000 0.507 167 G N 2.283 110.923 108.800 -0.265 0.000 2.740 167 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.250 167 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.250 167 G C -0.172 174.343 174.900 -0.643 0.000 1.358 167 G CA 0.358 45.261 45.100 -0.329 0.000 0.897 167 G HN 0.969 nan 8.290 nan 0.000 0.567 168 D N -1.691 118.409 120.400 -0.499 0.000 2.440 168 D HA 0.430 5.070 4.640 -0.000 0.000 0.269 168 D C 1.718 177.910 176.300 -0.181 0.000 1.249 168 D CA -0.104 53.641 54.000 -0.425 0.000 1.055 168 D CB 0.210 40.977 40.800 -0.055 0.000 1.104 168 D HN 0.452 nan 8.370 nan 0.000 0.561 169 M N -0.162 119.403 119.600 -0.058 0.000 2.319 169 M HA 0.123 4.603 4.480 -0.000 0.000 0.265 169 M C 1.766 178.062 176.300 -0.005 0.000 1.068 169 M CA 1.498 56.791 55.300 -0.011 0.000 1.118 169 M CB -0.695 31.926 32.600 0.035 0.000 1.395 169 M HN 0.534 nan 8.290 nan 0.000 0.435 170 A N -0.797 122.024 122.820 0.001 0.000 1.933 170 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 170 A C 1.601 179.181 177.584 -0.007 0.000 1.175 170 A CA 1.374 53.416 52.037 0.007 0.000 0.628 170 A CB -0.937 18.075 19.000 0.020 0.000 0.814 170 A HN 0.496 nan 8.150 nan 0.000 0.444 232 K N 1.707 122.222 120.400 0.192 0.000 2.117 232 K HA -0.058 4.262 4.320 -0.000 0.000 0.215 232 K C 2.179 178.912 176.600 0.222 0.000 1.053 232 K CA 2.712 59.124 56.287 0.208 0.000 0.935 232 K CB -1.735 30.848 32.500 0.138 0.000 0.719 232 K HN 0.779 nan 8.250 nan 0.000 0.460 233 A N -1.076 121.846 122.820 0.169 0.000 2.015 233 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 233 A C 2.237 179.908 177.584 0.146 0.000 1.163 233 A CA 1.655 53.760 52.037 0.113 0.000 0.646 233 A CB -0.496 18.543 19.000 0.065 0.000 0.806 233 A HN 0.721 nan 8.150 nan 0.000 0.448 234 Y N -0.902 119.463 120.300 0.107 0.000 2.089 234 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 234 Y C 2.184 178.168 175.900 0.140 0.000 1.139 234 Y CA 1.652 59.816 58.100 0.107 0.000 1.123 234 Y CB -1.082 37.462 38.460 0.141 0.000 0.980 234 Y HN 0.464 nan 8.280 nan 0.000 0.493 235 Y N 0.830 121.336 120.300 0.343 0.000 2.151 235 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 235 Y C 2.216 178.169 175.900 0.090 0.000 1.166 235 Y CA 1.698 59.908 58.100 0.184 0.000 1.163 235 Y CB -0.002 38.526 38.460 0.114 0.000 0.974 235 Y HN 0.156 nan 8.280 nan 0.000 0.511 236 E N 0.082 120.272 120.200 -0.017 0.000 2.204 236 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 236 E C 1.948 178.450 176.600 -0.165 0.000 0.989 236 E CA 1.066 57.365 56.400 -0.167 0.000 0.824 236 E CB -0.285 29.373 29.700 -0.069 0.000 0.756 236 E HN 0.520 nan 8.360 nan 0.000 0.477 237 Q N 0.761 120.496 119.800 -0.107 0.000 2.083 237 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 237 Q C 2.198 178.089 176.000 -0.182 0.000 0.969 237 Q CA 0.890 56.553 55.803 -0.234 0.000 0.838 237 Q CB -0.277 28.320 28.738 -0.235 0.000 0.900 237 Q HN 0.085 nan 8.270 nan 0.000 0.436 238 V N 1.097 121.037 119.914 0.043 0.000 2.287 238 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 238 V C 2.052 178.126 176.094 -0.033 0.000 1.053 238 V CA 2.345 64.733 62.300 0.146 0.000 1.027 238 V CB -0.489 31.469 31.823 0.226 0.000 0.646 238 V HN 0.389 nan 8.190 nan 0.000 0.447 239 K N 0.084 120.344 120.400 -0.235 0.000 2.217 239 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 239 K C 2.254 178.761 176.600 -0.155 0.000 1.051 239 K CA 1.114 57.179 56.287 -0.369 0.000 0.952 239 K CB -0.332 31.825 32.500 -0.572 0.000 0.736 239 K HN 0.479 nan 8.250 nan 0.000 0.453 240 A N 1.173 123.891 122.820 -0.170 0.000 1.858 240 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 240 A C 1.827 179.366 177.584 -0.075 0.000 1.190 240 A CA 1.364 53.301 52.037 -0.166 0.000 0.617 240 A CB -0.819 17.988 19.000 -0.321 0.000 0.827 240 A HN 0.203 nan 8.150 nan 0.000 0.443 241 Y N -0.409 119.868 120.300 -0.038 0.000 2.081 241 Y HA -0.197 4.353 4.550 -0.000 0.000 0.280 241 Y C 2.285 178.179 175.900 -0.009 0.000 1.163 241 Y CA 1.201 59.288 58.100 -0.021 0.000 1.135 241 Y CB -0.898 37.548 38.460 -0.022 0.000 0.970 241 Y HN 0.170 nan 8.280 nan 0.000 0.498 242 L N 0.189 121.495 121.223 0.139 0.000 2.081 242 L HA -0.241 4.098 4.340 -0.000 0.000 0.212 242 L C 1.945 178.902 176.870 0.144 0.000 1.080 242 L CA 1.724 56.625 54.840 0.103 0.000 0.754 242 L CB -1.263 40.802 42.059 0.011 0.000 0.893 242 L HN 0.237 nan 8.230 nan 0.000 0.433 243 D N -0.674 119.810 120.400 0.141 0.000 2.144 243 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 243 D C 1.781 178.131 176.300 0.083 0.000 0.978 243 D CA 1.055 55.127 54.000 0.121 0.000 0.833 243 D CB -0.069 40.787 40.800 0.093 0.000 0.961 243 D HN 0.316 nan 8.370 nan 0.000 0.470 244 D N 0.479 120.933 120.400 0.090 0.000 2.092 244 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 244 D C 2.100 178.444 176.300 0.073 0.000 0.994 244 D CA 0.630 54.682 54.000 0.087 0.000 0.828 244 D CB -0.269 40.620 40.800 0.149 0.000 0.963 244 D HN 0.153 nan 8.370 nan 0.000 0.450 245 L N -0.734 120.540 121.223 0.085 0.000 2.456 245 L HA 0.078 4.418 4.340 -0.000 0.000 0.224 245 L C 1.356 178.254 176.870 0.046 0.000 1.148 245 L CA 0.570 55.445 54.840 0.058 0.000 0.825 245 L CB -0.488 41.608 42.059 0.061 0.000 0.937 245 L HN 0.225 nan 8.230 nan 0.000 0.450 246 G N 1.164 109.997 108.800 0.056 0.000 2.225 246 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 246 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 246 G C -0.032 174.898 174.900 0.049 0.000 1.060 246 G CA -0.173 44.953 45.100 0.044 0.000 0.833 246 G HN 0.316 nan 8.290 nan 0.000 0.498 247 I N 1.086 121.704 120.570 0.080 0.000 2.312 247 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 247 I C -2.019 174.183 176.117 0.142 0.000 1.008 247 I CA -2.438 58.916 61.300 0.090 0.000 1.226 247 I CB 1.825 39.875 38.000 0.083 0.000 1.371 247 I HN -0.104 nan 8.210 nan 0.000 0.468 248 P HA 0.280 nan 4.420 nan 0.000 0.279 248 P C -1.529 175.814 177.300 0.072 0.000 1.239 248 P CA -0.109 62.994 63.100 0.006 0.000 0.789 248 P CB 0.525 32.208 31.700 -0.030 0.000 0.933 249 Y N -1.930 118.373 120.300 0.005 0.000 2.625 249 Y HA 0.759 5.309 4.550 -0.000 0.000 0.338 249 Y C -1.188 174.727 175.900 0.025 0.000 1.123 249 Y CA -1.123 56.987 58.100 0.016 0.000 1.046 249 Y CB 0.609 39.083 38.460 0.024 0.000 1.299 249 Y HN 0.125 nan 8.280 nan 0.000 0.464 250 T N 1.976 116.639 114.554 0.181 0.000 2.809 250 T HA 0.327 4.677 4.350 -0.000 0.000 0.284 250 T C -1.044 173.810 174.700 0.256 0.000 0.992 250 T CA -0.871 61.298 62.100 0.116 0.000 0.957 250 T CB 1.102 70.007 68.868 0.062 0.000 0.942 250 T HN 0.610 nan 8.240 nan 0.000 0.439 251 E N 2.501 122.862 120.200 0.268 0.000 2.152 251 E HA 0.191 4.541 4.350 -0.000 0.000 0.285 251 E C -0.691 176.010 176.600 0.169 0.000 1.043 251 E CA -0.502 56.072 56.400 0.289 0.000 0.839 251 E CB 0.786 30.689 29.700 0.337 0.000 1.069 251 E HN 0.423 nan 8.360 nan 0.000 0.399 252 D N 5.065 125.546 120.400 0.135 0.000 2.477 252 D HA 0.179 4.819 4.640 -0.000 0.000 0.239 252 D C -1.950 174.382 176.300 0.054 0.000 1.102 252 D CA -2.692 51.356 54.000 0.079 0.000 0.901 252 D CB 1.322 42.159 40.800 0.061 0.000 1.026 252 D HN 0.060 nan 8.370 nan 0.000 0.515 253 P HA -0.161 nan 4.420 nan 0.000 0.218 253 P C 0.204 177.503 177.300 -0.001 0.000 1.150 253 P CA 1.294 64.406 63.100 0.021 0.000 0.841 253 P CB 0.164 31.880 31.700 0.027 0.000 0.784 254 N N -1.578 117.124 118.700 0.003 0.000 2.398 254 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 254 N C 0.118 175.618 175.510 -0.017 0.000 1.122 254 N CA -0.140 52.905 53.050 -0.009 0.000 0.866 254 N CB -0.268 38.215 38.487 -0.006 0.000 0.970 254 N HN 0.072 nan 8.380 nan 0.000 0.462 255 L N 2.060 123.278 121.223 -0.008 0.000 2.328 255 L HA 0.317 4.657 4.340 -0.000 0.000 0.280 255 L C -0.275 176.577 176.870 -0.030 0.000 1.111 255 L CA -0.624 54.209 54.840 -0.012 0.000 0.909 255 L CB -0.209 41.861 42.059 0.019 0.000 1.277 255 L HN -0.070 nan 8.230 nan 0.000 0.433 256 V N 2.477 122.359 119.914 -0.054 0.000 3.158 256 V HA 0.774 4.894 4.120 -0.000 0.000 0.311 256 V C -0.555 175.465 176.094 -0.122 0.000 1.181 256 V CA -1.107 61.149 62.300 -0.074 0.000 1.054 256 V CB 2.270 34.049 31.823 -0.072 0.000 1.085 256 V HN 0.601 nan 8.190 nan 0.000 0.446 257 R N 0.459 120.859 120.500 -0.167 0.000 2.538 257 R HA 0.616 4.955 4.340 -0.000 0.000 0.292 257 R C 0.945 177.091 176.300 -0.258 0.000 1.008 257 R CA -0.008 55.907 56.100 -0.308 0.000 0.896 257 R CB 2.011 31.919 30.300 -0.654 0.000 1.187 257 R HN 1.051 nan 8.270 nan 0.000 0.440 258 G N 3.232 111.892 108.800 -0.233 0.000 2.422 258 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 258 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 258 G C 0.441 175.231 174.900 -0.183 0.000 1.146 258 G CA 0.227 45.227 45.100 -0.167 0.000 0.769 258 G HN 0.267 nan 8.290 nan 0.000 0.547 259 L N 2.794 123.841 121.223 -0.293 0.000 2.700 259 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 259 L C 1.295 177.981 176.870 -0.306 0.000 1.176 259 L CA 0.423 55.035 54.840 -0.381 0.000 0.961 259 L CB 0.259 41.905 42.059 -0.688 0.000 1.249 259 L HN 0.415 nan 8.230 nan 0.000 0.487 260 D N 2.335 122.651 120.400 -0.140 0.000 2.389 260 D HA -0.259 4.381 4.640 -0.000 0.000 0.221 260 D C 1.184 177.529 176.300 0.074 0.000 0.974 260 D CA 1.129 55.122 54.000 -0.011 0.000 0.923 260 D CB -0.408 40.420 40.800 0.047 0.000 0.892 260 D HN 0.684 nan 8.370 nan 0.000 0.518 261 Y N -2.878 117.517 120.300 0.159 0.000 2.493 261 Y HA 0.341 4.891 4.550 -0.000 0.000 0.275 261 Y C -0.179 175.827 175.900 0.178 0.000 1.183 261 Y CA -1.253 56.936 58.100 0.148 0.000 1.258 261 Y CB -0.913 37.617 38.460 0.118 0.000 1.108 261 Y HN -0.211 nan 8.280 nan 0.000 0.521 262 Y N 3.135 123.375 120.300 -0.099 0.000 2.714 262 Y HA 0.183 4.733 4.550 -0.000 0.000 0.333 262 Y C 1.639 177.541 175.900 0.004 0.000 1.220 262 Y CA -0.828 57.265 58.100 -0.012 0.000 1.513 262 Y CB 0.124 38.513 38.460 -0.120 0.000 1.435 262 Y HN 0.376 nan 8.280 nan 0.000 0.489 263 T N -0.907 113.700 114.554 0.089 0.000 2.564 263 T HA -0.180 4.169 4.350 -0.000 0.000 0.259 263 T C 0.969 175.601 174.700 -0.112 0.000 1.087 263 T CA 1.931 64.047 62.100 0.027 0.000 1.184 263 T CB -0.170 68.787 68.868 0.147 0.000 0.864 263 T HN 0.483 nan 8.240 nan 0.000 0.403 264 H N 1.393 120.388 119.070 -0.126 0.000 3.500 264 H HA 0.369 4.925 4.556 -0.000 0.000 0.231 264 H C 1.126 176.384 175.328 -0.116 0.000 1.357 264 H CA 0.800 56.734 56.048 -0.190 0.000 1.785 264 H CB -0.988 28.508 29.762 -0.443 0.000 1.552 264 H HN 0.542 nan 8.280 nan 0.000 0.522 265 T N -0.035 114.559 114.554 0.067 0.000 2.930 265 T HA 0.536 4.886 4.350 -0.000 0.000 0.306 265 T C 0.110 174.922 174.700 0.187 0.000 1.045 265 T CA -0.196 61.972 62.100 0.113 0.000 1.134 265 T CB 0.464 69.443 68.868 0.185 0.000 0.961 265 T HN 0.598 nan 8.240 nan 0.000 0.545 266 A N 3.530 126.465 122.820 0.192 0.000 2.381 266 A HA 0.758 5.078 4.320 -0.000 0.000 0.299 266 A C -0.693 177.035 177.584 0.239 0.000 1.049 266 A CA -1.133 51.020 52.037 0.193 0.000 0.715 266 A CB 0.850 19.923 19.000 0.121 0.000 1.222 266 A HN 1.151 nan 8.150 nan 0.000 0.428 267 F N 0.075 120.085 119.950 0.099 0.000 2.643 267 F HA 0.919 5.446 4.527 -0.000 0.000 0.314 267 F C -0.613 175.214 175.800 0.044 0.000 1.096 267 F CA -0.771 57.269 58.000 0.066 0.000 0.953 267 F CB 1.539 40.576 39.000 0.061 0.000 1.345 267 F HN 0.497 nan 8.300 nan 0.000 0.468 268 E N 2.362 122.710 120.200 0.248 0.000 2.321 268 E HA 0.353 4.702 4.350 -0.000 0.000 0.278 268 E C -1.839 174.843 176.600 0.137 0.000 0.902 268 E CA -0.802 55.653 56.400 0.092 0.000 0.758 268 E CB 3.239 32.943 29.700 0.007 0.000 1.213 268 E HN 0.655 nan 8.360 nan 0.000 0.426 269 L N 3.821 125.066 121.223 0.036 0.000 2.272 269 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 269 L C -0.682 176.098 176.870 -0.150 0.000 1.032 269 L CA -0.502 54.290 54.840 -0.080 0.000 0.810 269 L CB 0.809 42.717 42.059 -0.252 0.000 1.205 269 L HN 0.476 nan 8.230 nan 0.000 0.422 270 M N 5.979 125.512 119.600 -0.112 0.000 2.508 270 M HA 0.424 4.904 4.480 -0.000 0.000 0.327 270 M C -0.452 175.774 176.300 -0.124 0.000 1.160 270 M CA -0.599 54.631 55.300 -0.117 0.000 0.980 270 M CB 1.781 34.343 32.600 -0.063 0.000 1.693 270 M HN 0.581 nan 8.290 nan 0.000 0.452 271 M N 2.839 122.351 119.600 -0.146 0.000 2.093 271 M HA 0.417 4.897 4.480 -0.000 0.000 0.297 271 M C -1.438 174.837 176.300 -0.042 0.000 0.938 271 M CA -0.484 54.762 55.300 -0.091 0.000 0.920 271 M CB 1.136 33.657 32.600 -0.132 0.000 1.517 271 M HN 0.641 nan 8.290 nan 0.000 0.427 272 D N 2.730 123.156 120.400 0.045 0.000 2.316 272 D HA 0.404 5.044 4.640 -0.000 0.000 0.245 272 D C -0.991 175.413 176.300 0.174 0.000 1.171 272 D CA -0.173 53.872 54.000 0.075 0.000 0.856 272 D CB 0.675 41.491 40.800 0.027 0.000 1.090 272 D HN 0.764 nan 8.370 nan 0.000 0.476 273 N N 2.602 121.441 118.700 0.232 0.000 2.537 273 N HA 0.252 4.992 4.740 -0.000 0.000 0.281 273 N C -2.359 173.288 175.510 0.230 0.000 1.097 273 N CA -1.720 51.504 53.050 0.290 0.000 0.964 273 N CB 1.880 40.659 38.487 0.485 0.000 1.588 273 N HN -0.006 nan 8.380 nan 0.000 0.511 274 P HA -0.160 nan 4.420 nan 0.000 0.218 274 P C 0.010 177.292 177.300 -0.032 0.000 1.147 274 P CA 1.456 64.576 63.100 0.034 0.000 0.827 274 P CB 0.077 31.785 31.700 0.014 0.000 0.778 275 N N -2.898 115.707 118.700 -0.158 0.000 2.459 275 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 275 N C 0.093 175.359 175.510 -0.406 0.000 1.046 275 N CA 0.593 53.432 53.050 -0.351 0.000 0.904 275 N CB -0.397 37.753 38.487 -0.562 0.000 0.964 275 N HN 0.287 nan 8.380 nan 0.000 0.444 276 Y N 0.592 120.890 120.300 -0.003 0.000 2.403 276 Y HA 0.289 4.839 4.550 -0.000 0.000 0.323 276 Y C 0.128 176.023 175.900 -0.009 0.000 1.226 276 Y CA -1.410 56.685 58.100 -0.009 0.000 1.235 276 Y CB 0.534 38.988 38.460 -0.010 0.000 1.248 276 Y HN -0.167 nan 8.280 nan 0.000 0.489 277 D N 0.985 121.476 120.400 0.151 0.000 2.382 277 D HA 0.345 4.985 4.640 -0.000 0.000 0.259 277 D C 0.977 177.320 176.300 0.072 0.000 1.224 277 D CA 1.565 55.611 54.000 0.077 0.000 0.894 277 D CB 0.689 41.516 40.800 0.046 0.000 1.127 277 D HN 0.825 nan 8.370 nan 0.000 0.487 278 G N 2.278 111.110 108.800 0.054 0.000 2.238 278 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 278 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 278 G C 0.790 175.722 174.900 0.052 0.000 0.996 278 G CA 0.192 45.315 45.100 0.039 0.000 0.632 278 G HN 1.455 nan 8.290 nan 0.000 0.503 279 A N -1.905 120.972 122.820 0.095 0.000 2.905 279 A HA 0.157 4.477 4.320 -0.000 0.000 0.260 279 A C 0.616 178.275 177.584 0.125 0.000 1.398 279 A CA 2.088 54.199 52.037 0.123 0.000 0.840 279 A CB -2.210 16.831 19.000 0.069 0.000 1.059 279 A HN 2.534 nan 8.150 nan 0.000 0.647 280 I N -5.547 115.077 120.570 0.090 0.000 2.984 280 I HA 0.955 5.125 4.170 -0.000 0.000 0.303 280 I C -0.460 175.576 176.117 -0.134 0.000 1.381 280 I CA -0.015 61.275 61.300 -0.015 0.000 0.988 280 I CB 1.716 39.701 38.000 -0.025 0.000 1.307 280 I HN 0.714 nan 8.210 nan 0.000 0.460 281 T N 0.540 114.933 114.554 -0.268 0.000 2.853 281 T HA 0.662 5.012 4.350 -0.000 0.000 0.311 281 T C -1.208 173.344 174.700 -0.247 0.000 1.307 281 T CA -0.372 61.522 62.100 -0.342 0.000 1.019 281 T CB 1.667 70.096 68.868 -0.733 0.000 1.264 281 T HN 0.840 nan 8.240 nan 0.000 0.497 282 T N 4.731 119.173 114.554 -0.187 0.000 2.727 282 T HA 0.327 4.677 4.350 -0.000 0.000 0.298 282 T C 1.018 175.624 174.700 -0.156 0.000 0.942 282 T CA -0.535 61.479 62.100 -0.144 0.000 0.997 282 T CB 0.923 69.735 68.868 -0.093 0.000 0.917 282 T HN 0.335 nan 8.240 nan 0.000 0.487 283 L N 2.212 123.311 121.223 -0.207 0.000 2.102 283 L HA 0.275 4.615 4.340 -0.000 0.000 0.202 283 L C 1.095 177.909 176.870 -0.093 0.000 1.076 283 L CA 1.032 55.737 54.840 -0.225 0.000 0.761 283 L CB -0.095 41.635 42.059 -0.549 0.000 0.921 283 L HN 0.751 nan 8.230 nan 0.000 0.444 284 C N -1.679 117.550 119.300 -0.120 0.000 3.090 284 C HA 0.828 5.288 4.460 -0.000 0.000 0.305 284 C C -0.213 174.751 174.990 -0.043 0.000 1.292 284 C CA -0.044 58.980 59.018 0.011 0.000 1.482 284 C CB 1.073 28.838 27.740 0.041 0.000 1.897 284 C HN 0.510 nan 8.230 nan 0.000 0.469 285 G N 1.117 109.870 108.800 -0.079 0.000 2.720 285 G HA2 0.828 4.788 3.960 -0.000 0.000 0.295 285 G HA3 0.828 4.788 3.960 -0.000 0.000 0.295 285 G C -0.634 174.018 174.900 -0.414 0.000 1.437 285 G CA 0.268 45.195 45.100 -0.288 0.000 0.886 285 G HN 1.908 nan 8.290 nan 0.000 0.509 286 G N -1.534 106.784 108.800 -0.804 0.000 2.335 286 G HA2 0.926 4.886 3.960 -0.000 0.000 0.291 286 G HA3 0.926 4.886 3.960 -0.000 0.000 0.291 286 G C -0.237 174.473 174.900 -0.317 0.000 1.261 286 G CA 0.654 45.489 45.100 -0.441 0.000 0.871 286 G HN 2.383 nan 8.290 nan 0.000 0.491 287 G N -1.387 107.476 108.800 0.105 0.000 2.352 287 G HA2 0.503 4.463 3.960 -0.000 0.000 0.302 287 G HA3 0.503 4.463 3.960 -0.000 0.000 0.302 287 G C -0.826 174.160 174.900 0.143 0.000 1.370 287 G CA -0.678 44.569 45.100 0.244 0.000 0.918 287 G HN 0.622 nan 8.290 nan 0.000 0.610 288 R N -0.988 119.550 120.500 0.062 0.000 2.726 288 R HA 0.566 4.906 4.340 -0.000 0.000 0.272 288 R C -0.594 175.605 176.300 -0.168 0.000 1.097 288 R CA 0.105 56.131 56.100 -0.123 0.000 1.198 288 R CB 0.441 30.678 30.300 -0.105 0.000 1.114 288 R HN 0.851 nan 8.270 nan 0.000 0.550 289 Y N -2.157 118.068 120.300 -0.126 0.000 2.474 289 Y HA 0.361 4.911 4.550 -0.000 0.000 0.326 289 Y C -1.524 174.383 175.900 0.011 0.000 1.160 289 Y CA -1.294 56.730 58.100 -0.127 0.000 1.056 289 Y CB 1.189 39.521 38.460 -0.213 0.000 1.330 289 Y HN 0.634 nan 8.280 nan 0.000 0.447 290 N N 1.343 120.181 118.700 0.229 0.000 2.581 290 N HA 0.549 5.289 4.740 -0.000 0.000 0.279 290 N C 0.178 175.824 175.510 0.227 0.000 1.124 290 N CA 0.195 53.353 53.050 0.179 0.000 0.833 290 N CB 1.297 39.856 38.487 0.119 0.000 1.338 290 N HN 1.276 nan 8.380 nan 0.000 0.533 291 G N 1.907 110.832 108.800 0.209 0.000 2.935 291 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.213 291 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.213 291 G C 0.551 175.417 174.900 -0.056 0.000 0.984 291 G CA 0.117 45.301 45.100 0.140 0.000 0.790 291 G HN 0.456 nan 8.290 nan 0.000 0.538 292 L N 1.512 122.675 121.223 -0.101 0.000 2.005 292 L HA 0.277 4.617 4.340 -0.000 0.000 0.207 292 L C 2.540 179.250 176.870 -0.266 0.000 1.072 292 L CA 1.974 56.535 54.840 -0.465 0.000 0.744 292 L CB -0.596 41.200 42.059 -0.438 0.000 0.895 292 L HN 0.194 nan 8.230 nan 0.000 0.433 293 L N 0.212 121.378 121.223 -0.095 0.000 2.043 293 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 293 L C 2.648 179.490 176.870 -0.046 0.000 1.075 293 L CA 2.230 57.039 54.840 -0.050 0.000 0.752 293 L CB -1.296 40.776 42.059 0.022 0.000 0.891 293 L HN 0.550 nan 8.230 nan 0.000 0.432 294 E N -0.270 119.904 120.200 -0.042 0.000 2.150 294 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 294 E C 2.324 178.884 176.600 -0.066 0.000 0.985 294 E CA 0.698 57.078 56.400 -0.033 0.000 0.814 294 E CB -0.259 29.437 29.700 -0.007 0.000 0.752 294 E HN 0.476 nan 8.360 nan 0.000 0.466 295 L N 0.571 121.718 121.223 -0.127 0.000 2.083 295 L HA -0.140 4.199 4.340 -0.000 0.000 0.209 295 L C 1.725 178.523 176.870 -0.120 0.000 1.083 295 L CA 0.541 55.297 54.840 -0.139 0.000 0.752 295 L CB -0.275 41.639 42.059 -0.242 0.000 0.899 295 L HN 0.164 nan 8.230 nan 0.000 0.433 296 L N -0.279 120.866 121.223 -0.130 0.000 2.672 296 L HA 0.060 4.400 4.340 -0.000 0.000 0.236 296 L C -0.066 176.763 176.870 -0.068 0.000 1.186 296 L CA 0.460 55.234 54.840 -0.110 0.000 0.977 296 L CB -1.616 40.368 42.059 -0.126 0.000 1.203 296 L HN 0.223 nan 8.230 nan 0.000 0.448 297 D N -0.147 120.221 120.400 -0.053 0.000 2.739 297 D HA -0.122 4.518 4.640 -0.000 0.000 0.240 297 D C 0.702 176.995 176.300 -0.011 0.000 1.114 297 D CA 1.102 55.083 54.000 -0.032 0.000 0.695 297 D CB -1.148 39.629 40.800 -0.038 0.000 1.078 297 D HN 0.487 nan 8.370 nan 0.000 0.434 298 G N -1.325 107.478 108.800 0.005 0.000 2.949 298 G HA2 0.727 4.687 3.960 -0.000 0.000 0.285 298 G HA3 0.727 4.687 3.960 -0.000 0.000 0.285 298 G C -2.802 172.132 174.900 0.056 0.000 1.395 298 G CA -1.117 44.010 45.100 0.045 0.000 0.901 298 G HN -0.081 nan 8.290 nan 0.000 0.519 299 P HA 0.148 nan 4.420 nan 0.000 0.272 299 P C 0.495 177.844 177.300 0.082 0.000 1.243 299 P CA -0.027 63.126 63.100 0.089 0.000 0.803 299 P CB 0.525 32.303 31.700 0.130 0.000 0.974 300 S N -0.450 115.292 115.700 0.070 0.000 2.763 300 S HA 0.038 4.508 4.470 -0.000 0.000 0.237 300 S C 0.206 174.846 174.600 0.066 0.000 0.966 300 S CA 0.037 58.275 58.200 0.064 0.000 1.017 300 S CB -0.749 62.484 63.200 0.055 0.000 0.780 300 S HN 0.365 nan 8.310 nan 0.000 0.476 301 E N 3.121 123.368 120.200 0.079 0.000 2.442 301 E HA 0.028 4.378 4.350 -0.000 0.000 0.262 301 E C 0.640 177.248 176.600 0.013 0.000 1.004 301 E CA 0.354 56.788 56.400 0.057 0.000 0.928 301 E CB 0.305 30.050 29.700 0.075 0.000 0.937 301 E HN 0.382 nan 8.360 nan 0.000 0.446 302 T N -0.567 113.968 114.554 -0.031 0.000 2.902 302 T HA 0.717 5.067 4.350 -0.000 0.000 0.280 302 T C 0.424 174.954 174.700 -0.283 0.000 0.992 302 T CA -0.673 61.355 62.100 -0.119 0.000 1.015 302 T CB 1.767 70.587 68.868 -0.081 0.000 1.044 302 T HN 0.482 nan 8.240 nan 0.000 0.520 303 G N -0.176 108.217 108.800 -0.679 0.000 2.673 303 G HA2 0.597 4.557 3.960 -0.000 0.000 0.292 303 G HA3 0.597 4.557 3.960 -0.000 0.000 0.292 303 G C -1.894 172.299 174.900 -1.179 0.000 1.450 303 G CA -0.840 43.684 45.100 -0.960 0.000 0.837 303 G HN 0.987 nan 8.290 nan 0.000 0.505 304 I N 0.053 120.347 120.570 -0.460 0.000 2.865 304 I HA 0.900 5.070 4.170 -0.000 0.000 0.302 304 I C 0.065 176.290 176.117 0.180 0.000 1.140 304 I CA -0.493 60.750 61.300 -0.096 0.000 1.021 304 I CB 2.360 40.395 38.000 0.058 0.000 1.233 304 I HN 1.125 nan 8.210 nan 0.000 0.427 305 G N 4.273 113.255 108.800 0.304 0.000 2.495 305 G HA2 0.591 4.551 3.960 -0.000 0.000 0.294 305 G HA3 0.591 4.551 3.960 -0.000 0.000 0.294 305 G C -1.879 173.239 174.900 0.363 0.000 1.397 305 G CA -0.389 44.874 45.100 0.272 0.000 0.790 305 G HN 0.882 nan 8.290 nan 0.000 0.486 306 F N -1.932 118.121 119.950 0.171 0.000 2.713 306 F HA 0.934 5.461 4.527 -0.000 0.000 0.311 306 F C -0.498 175.370 175.800 0.113 0.000 1.141 306 F CA -1.229 56.836 58.000 0.109 0.000 0.939 306 F CB 1.260 40.389 39.000 0.213 0.000 1.325 306 F HN 1.280 nan 8.300 nan 0.000 0.453 307 A N 2.091 125.206 122.820 0.490 0.000 2.469 307 A HA 0.935 5.255 4.320 -0.000 0.000 0.299 307 A C -1.974 175.885 177.584 0.459 0.000 1.098 307 A CA -0.842 51.429 52.037 0.389 0.000 0.737 307 A CB 1.958 21.152 19.000 0.324 0.000 1.312 307 A HN 1.611 nan 8.150 nan 0.000 0.414 308 L N 0.553 122.032 121.223 0.426 0.000 2.506 308 L HA 0.753 5.092 4.340 -0.000 0.000 0.257 308 L C -0.871 176.189 176.870 0.316 0.000 0.964 308 L CA -0.358 54.712 54.840 0.384 0.000 0.836 308 L CB 2.130 44.473 42.059 0.474 0.000 1.384 308 L HN 0.750 nan 8.230 nan 0.000 0.410 309 S N 3.434 119.277 115.700 0.238 0.000 2.442 309 S HA 0.425 4.895 4.470 -0.000 0.000 0.297 309 S C 1.067 175.714 174.600 0.080 0.000 1.131 309 S CA -0.855 57.470 58.200 0.208 0.000 1.092 309 S CB 0.846 64.157 63.200 0.186 0.000 0.998 309 S HN 0.599 nan 8.310 nan 0.000 0.478 310 I N 4.372 124.952 120.570 0.017 0.000 2.439 310 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 310 I C 2.119 178.023 176.117 -0.355 0.000 1.139 310 I CA 1.178 62.312 61.300 -0.277 0.000 1.438 310 I CB -1.172 36.545 38.000 -0.472 0.000 1.085 310 I HN 0.721 nan 8.210 nan 0.000 0.427 311 E N 0.869 121.001 120.200 -0.113 0.000 2.058 311 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 311 E C 2.365 178.958 176.600 -0.012 0.000 0.997 311 E CA 1.234 57.634 56.400 -0.000 0.000 0.801 311 E CB -0.114 29.739 29.700 0.256 0.000 0.746 311 E HN 0.362 nan 8.360 nan 0.000 0.450 312 R N 0.161 120.675 120.500 0.024 0.000 2.091 312 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 312 R C 2.461 178.756 176.300 -0.008 0.000 1.136 312 R CA 1.104 57.217 56.100 0.021 0.000 0.959 312 R CB -0.487 29.830 30.300 0.029 0.000 0.856 312 R HN 0.154 nan 8.270 nan 0.000 0.437 313 L N 1.019 122.214 121.223 -0.047 0.000 2.042 313 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 313 L C 1.963 178.728 176.870 -0.175 0.000 1.076 313 L CA 1.706 56.490 54.840 -0.093 0.000 0.749 313 L CB -0.654 41.250 42.059 -0.258 0.000 0.893 313 L HN 0.104 nan 8.230 nan 0.000 0.432 314 L N -0.542 120.536 121.223 -0.241 0.000 2.012 314 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 314 L C 2.621 179.438 176.870 -0.088 0.000 1.073 314 L CA 1.848 56.554 54.840 -0.224 0.000 0.748 314 L CB -1.378 40.523 42.059 -0.263 0.000 0.891 314 L HN 0.406 nan 8.230 nan 0.000 0.431 315 L N -0.818 120.390 121.223 -0.025 0.000 2.083 315 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 315 L C 2.507 179.428 176.870 0.086 0.000 1.083 315 L CA 1.543 56.410 54.840 0.045 0.000 0.752 315 L CB -0.389 41.724 42.059 0.090 0.000 0.899 315 L HN 0.297 nan 8.230 nan 0.000 0.433 316 A N -0.234 122.635 122.820 0.082 0.000 1.902 316 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 316 A C 2.008 179.635 177.584 0.071 0.000 1.181 316 A CA 1.221 53.327 52.037 0.116 0.000 0.623 316 A CB -0.522 18.519 19.000 0.070 0.000 0.818 316 A HN 0.384 nan 8.150 nan 0.000 0.443 317 L N -0.162 121.068 121.223 0.011 0.000 2.131 317 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 317 L C 2.320 179.190 176.870 0.000 0.000 1.092 317 L CA 1.828 56.667 54.840 -0.003 0.000 0.759 317 L CB -1.562 40.467 42.059 -0.050 0.000 0.903 317 L HN 0.550 nan 8.230 nan 0.000 0.435 318 E N -0.305 119.896 120.200 0.001 0.000 2.007 318 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 318 E C 1.965 178.563 176.600 -0.004 0.000 0.999 318 E CA 1.153 57.551 56.400 -0.003 0.000 0.811 318 E CB 0.183 29.883 29.700 0.000 0.000 0.762 318 E HN 0.381 nan 8.360 nan 0.000 0.450 319 E N 0.610 120.815 120.200 0.008 0.000 2.130 319 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 319 E C 1.772 178.373 176.600 0.002 0.000 0.998 319 E CA 1.010 57.399 56.400 -0.020 0.000 0.806 319 E CB -0.174 29.513 29.700 -0.022 0.000 0.738 319 E HN 0.368 nan 8.360 nan 0.000 0.459 320 E N -0.261 119.953 120.200 0.022 0.000 2.482 320 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 320 E C 0.706 177.295 176.600 -0.019 0.000 1.047 320 E CA 0.588 56.983 56.400 -0.007 0.000 0.869 320 E CB 0.175 29.864 29.700 -0.018 0.000 0.836 320 E HN 0.323 nan 8.360 nan 0.000 0.520 321 G N 2.175 110.968 108.800 -0.012 0.000 2.326 321 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.286 321 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.286 321 G C -0.025 174.868 174.900 -0.013 0.000 1.096 321 G CA 0.068 45.159 45.100 -0.015 0.000 1.003 321 G HN 0.189 nan 8.290 nan 0.000 0.503 322 I N -0.009 120.555 120.570 -0.009 0.000 2.530 322 I HA 0.745 4.915 4.170 -0.000 0.000 0.297 322 I C 0.414 176.521 176.117 -0.018 0.000 1.011 322 I CA -0.423 60.874 61.300 -0.005 0.000 1.107 322 I CB 1.945 39.954 38.000 0.016 0.000 1.285 322 I HN 0.414 nan 8.210 nan 0.000 0.436 323 E N 6.483 126.668 120.200 -0.024 0.000 2.195 323 E HA 0.745 5.095 4.350 -0.000 0.000 0.271 323 E C -1.133 175.417 176.600 -0.082 0.000 0.923 323 E CA -0.656 55.713 56.400 -0.052 0.000 0.790 323 E CB 2.021 31.695 29.700 -0.043 0.000 1.155 323 E HN 0.563 nan 8.360 nan 0.000 0.402 324 L N 1.024 122.143 121.223 -0.173 0.000 2.360 324 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 324 L C -0.053 176.584 176.870 -0.389 0.000 1.057 324 L CA -0.968 53.644 54.840 -0.380 0.000 0.803 324 L CB 1.584 43.257 42.059 -0.645 0.000 1.207 324 L HN 0.581 nan 8.230 nan 0.000 0.445 325 D N 1.595 121.746 120.400 -0.415 0.000 2.941 325 D HA 0.065 4.705 4.640 -0.000 0.000 0.236 325 D C 0.841 177.056 176.300 -0.141 0.000 1.147 325 D CA 0.267 54.173 54.000 -0.157 0.000 0.975 325 D CB 0.096 40.920 40.800 0.040 0.000 1.162 325 D HN 0.252 nan 8.370 nan 0.000 0.444 326 I N 0.040 120.489 120.570 -0.202 0.000 4.236 326 I HA 0.033 4.203 4.170 -0.000 0.000 0.224 326 I C 0.999 177.108 176.117 -0.012 0.000 0.995 326 I CA 0.310 61.559 61.300 -0.086 0.000 1.505 326 I CB -1.030 36.909 38.000 -0.102 0.000 1.378 326 I HN 0.222 nan 8.210 nan 0.000 0.438 327 E N 2.574 122.765 120.200 -0.015 0.000 2.708 327 E HA -0.220 4.130 4.350 -0.000 0.000 0.150 327 E C -0.482 176.137 176.600 0.030 0.000 1.853 327 E CA 0.097 56.501 56.400 0.007 0.000 0.643 327 E CB -0.628 29.075 29.700 0.004 0.000 1.078 327 E HN 0.628 nan 8.360 nan 0.000 0.345 328 E N 2.714 122.936 120.200 0.037 0.000 2.159 328 E HA 0.244 4.594 4.350 -0.000 0.000 0.272 328 E C -0.343 176.287 176.600 0.051 0.000 1.138 328 E CA -0.369 56.062 56.400 0.051 0.000 0.915 328 E CB 0.526 30.258 29.700 0.053 0.000 1.028 328 E HN 0.194 nan 8.360 nan 0.000 0.423 329 N N 2.998 121.735 118.700 0.061 0.000 2.346 329 N HA 0.243 4.983 4.740 -0.000 0.000 0.289 329 N C -1.311 174.253 175.510 0.091 0.000 1.027 329 N CA -0.788 52.302 53.050 0.067 0.000 0.864 329 N CB 1.389 39.913 38.487 0.061 0.000 1.370 329 N HN 0.400 nan 8.380 nan 0.000 0.481 330 L N 1.720 123.002 121.223 0.098 0.000 2.506 330 L HA 0.063 4.403 4.340 -0.000 0.000 0.281 330 L C 1.273 178.240 176.870 0.162 0.000 1.228 330 L CA 0.976 55.890 54.840 0.124 0.000 0.850 330 L CB 0.517 42.664 42.059 0.147 0.000 1.110 330 L HN 0.628 nan 8.230 nan 0.000 0.496 331 D N 2.170 122.665 120.400 0.158 0.000 2.216 331 D HA 0.106 4.746 4.640 -0.000 0.000 0.208 331 D C -0.056 176.395 176.300 0.253 0.000 0.960 331 D CA 0.860 55.003 54.000 0.237 0.000 0.861 331 D CB 0.517 41.415 40.800 0.163 0.000 0.985 331 D HN 0.273 nan 8.370 nan 0.000 0.493 332 L N 0.427 121.684 121.223 0.056 0.000 2.493 332 L HA 0.303 4.643 4.340 -0.000 0.000 0.265 332 L C -1.783 175.128 176.870 0.069 0.000 0.954 332 L CA -0.670 54.157 54.840 -0.021 0.000 0.844 332 L CB 2.429 44.172 42.059 -0.528 0.000 1.302 332 L HN -0.226 nan 8.230 nan 0.000 0.405 333 F N 5.385 125.338 119.950 0.006 0.000 2.426 333 F HA 0.547 5.074 4.527 -0.000 0.000 0.348 333 F C -0.287 175.504 175.800 -0.014 0.000 1.124 333 F CA -0.475 57.518 58.000 -0.011 0.000 1.008 333 F CB 1.258 40.262 39.000 0.007 0.000 1.139 333 F HN 0.227 nan 8.300 nan 0.000 0.452 334 I N 7.125 127.403 120.570 -0.487 0.000 2.301 334 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 334 I C -0.740 175.205 176.117 -0.288 0.000 1.046 334 I CA -0.690 60.436 61.300 -0.290 0.000 1.282 334 I CB 0.983 38.817 38.000 -0.277 0.000 1.409 334 I HN 0.206 nan 8.210 nan 0.000 0.484 335 V N 5.943 125.839 119.914 -0.030 0.000 2.383 335 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 335 V C 0.445 176.541 176.094 0.004 0.000 1.036 335 V CA -0.358 61.968 62.300 0.043 0.000 0.889 335 V CB 1.335 33.231 31.823 0.122 0.000 0.985 335 V HN 0.836 nan 8.190 nan 0.000 0.459 336 T N 3.351 117.897 114.554 -0.014 0.000 2.885 336 T HA 0.727 5.077 4.350 -0.000 0.000 0.285 336 T C -0.600 174.104 174.700 0.006 0.000 1.019 336 T CA -0.980 61.117 62.100 -0.004 0.000 1.010 336 T CB 1.826 70.685 68.868 -0.015 0.000 1.022 336 T HN 0.246 nan 8.240 nan 0.000 0.466 337 M N 2.510 122.114 119.600 0.007 0.000 2.044 337 M HA 0.593 5.073 4.480 -0.000 0.000 0.333 337 M C 0.832 177.135 176.300 0.006 0.000 1.004 337 M CA -0.398 54.906 55.300 0.007 0.000 0.954 337 M CB 0.003 32.606 32.600 0.004 0.000 1.468 337 M HN 1.384 nan 8.290 nan 0.000 0.414 338 G N 3.426 112.232 108.800 0.010 0.000 2.814 338 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.677 338 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.677 338 G C 0.295 175.204 174.900 0.015 0.000 1.429 338 G CA -0.384 44.723 45.100 0.011 0.000 0.868 338 G HN 0.615 nan 8.290 nan 0.000 0.553 339 D N -0.140 120.270 120.400 0.018 0.000 2.103 339 D HA -0.162 4.478 4.640 -0.000 0.000 0.190 339 D C 2.247 178.566 176.300 0.031 0.000 0.997 339 D CA 1.847 55.861 54.000 0.024 0.000 0.833 339 D CB -0.317 40.496 40.800 0.022 0.000 0.961 339 D HN 0.677 nan 8.370 nan 0.000 0.447 340 Q N 0.596 120.411 119.800 0.025 0.000 2.029 340 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 340 Q C 2.147 178.178 176.000 0.052 0.000 0.999 340 Q CA 2.249 58.071 55.803 0.030 0.000 0.857 340 Q CB -0.194 28.549 28.738 0.007 0.000 0.926 340 Q HN 0.229 nan 8.270 nan 0.000 0.415 341 A N 0.501 123.337 122.820 0.028 0.000 1.908 341 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 341 A C 1.731 179.372 177.584 0.094 0.000 1.181 341 A CA 2.071 54.132 52.037 0.040 0.000 0.627 341 A CB -0.985 18.017 19.000 0.004 0.000 0.818 341 A HN 0.707 nan 8.150 nan 0.000 0.445 342 D N -0.993 119.440 120.400 0.054 0.000 2.144 342 D HA -0.123 4.516 4.640 -0.000 0.000 0.200 342 D C 2.103 178.433 176.300 0.051 0.000 0.978 342 D CA 1.156 55.178 54.000 0.036 0.000 0.833 342 D CB -0.094 40.717 40.800 0.019 0.000 0.961 342 D HN 0.419 nan 8.370 nan 0.000 0.470 343 R N -1.227 119.314 120.500 0.069 0.000 2.235 343 R HA -0.085 4.255 4.340 -0.000 0.000 0.213 343 R C 1.657 178.001 176.300 0.075 0.000 1.059 343 R CA 0.568 56.705 56.100 0.062 0.000 0.997 343 R CB -0.214 30.120 30.300 0.057 0.000 0.884 343 R HN 0.399 nan 8.270 nan 0.000 0.462 344 Y N 0.851 121.144 120.300 -0.012 0.000 2.286 344 Y HA 0.010 4.560 4.550 -0.000 0.000 0.293 344 Y C 2.235 178.121 175.900 -0.022 0.000 1.124 344 Y CA 0.928 59.019 58.100 -0.015 0.000 1.178 344 Y CB -0.129 38.319 38.460 -0.021 0.000 1.010 344 Y HN -0.018 nan 8.280 nan 0.000 0.536 345 A N -0.559 122.277 122.820 0.026 0.000 2.024 345 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 345 A C 2.216 179.730 177.584 -0.116 0.000 1.164 345 A CA 1.860 53.860 52.037 -0.062 0.000 0.643 345 A CB -1.203 17.769 19.000 -0.047 0.000 0.806 345 A HN 0.355 nan 8.150 nan 0.000 0.451 346 V N 0.083 119.950 119.914 -0.078 0.000 2.323 346 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 346 V C 2.400 178.449 176.094 -0.074 0.000 1.041 346 V CA 2.290 64.565 62.300 -0.042 0.000 1.025 346 V CB -0.611 31.216 31.823 0.006 0.000 0.656 346 V HN 0.597 nan 8.190 nan 0.000 0.451 347 K N 0.009 120.327 120.400 -0.137 0.000 2.057 347 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 347 K C 2.114 178.637 176.600 -0.129 0.000 1.050 347 K CA 1.311 57.521 56.287 -0.128 0.000 0.935 347 K CB -0.487 31.907 32.500 -0.177 0.000 0.715 347 K HN 0.243 nan 8.250 nan 0.000 0.439 348 L N 1.517 122.571 121.223 -0.282 0.000 2.013 348 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 348 L C 2.047 178.878 176.870 -0.065 0.000 1.073 348 L CA 1.525 56.233 54.840 -0.221 0.000 0.753 348 L CB -0.651 41.227 42.059 -0.303 0.000 0.890 348 L HN 0.083 nan 8.230 nan 0.000 0.432 349 L N 0.207 121.385 121.223 -0.074 0.000 1.989 349 L HA -0.274 4.066 4.340 -0.000 0.000 0.211 349 L C 2.466 179.351 176.870 0.025 0.000 1.071 349 L CA 2.264 57.082 54.840 -0.038 0.000 0.749 349 L CB -1.334 40.703 42.059 -0.036 0.000 0.890 349 L HN 0.628 nan 8.230 nan 0.000 0.431 350 N N -1.896 116.829 118.700 0.042 0.000 2.137 350 N HA -0.270 4.470 4.740 -0.000 0.000 0.190 350 N C 2.098 177.688 175.510 0.133 0.000 1.017 350 N CA 1.598 54.708 53.050 0.100 0.000 0.859 350 N CB -0.200 38.316 38.487 0.049 0.000 1.002 350 N HN 0.482 nan 8.380 nan 0.000 0.428 351 H N 0.160 119.233 119.070 0.005 0.000 2.284 351 H HA 0.008 4.564 4.556 -0.000 0.000 0.304 351 H C 2.053 177.407 175.328 0.043 0.000 1.069 351 H CA 1.640 57.688 56.048 -0.001 0.000 1.327 351 H CB -0.297 29.433 29.762 -0.053 0.000 1.387 351 H HN 0.215 nan 8.280 nan 0.000 0.498 352 L N 0.363 121.689 121.223 0.172 0.000 1.990 352 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 352 L C 2.930 179.842 176.870 0.070 0.000 1.072 352 L CA 1.469 56.364 54.840 0.091 0.000 0.755 352 L CB -0.426 41.626 42.059 -0.012 0.000 0.889 352 L HN 0.214 nan 8.230 nan 0.000 0.432 353 R N -1.064 119.467 120.500 0.051 0.000 2.139 353 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 353 R C 1.936 178.227 176.300 -0.015 0.000 1.145 353 R CA 1.013 57.119 56.100 0.011 0.000 0.976 353 R CB -0.523 29.773 30.300 -0.007 0.000 0.866 353 R HN 0.509 nan 8.270 nan 0.000 0.449 354 H N -0.212 118.834 119.070 -0.039 0.000 2.553 354 H HA 0.096 4.652 4.556 -0.000 0.000 0.269 354 H C 0.491 175.801 175.328 -0.031 0.000 1.011 354 H CA 0.514 56.527 56.048 -0.058 0.000 1.150 354 H CB 0.274 29.957 29.762 -0.132 0.000 1.339 354 H HN 0.225 nan 8.280 nan 0.000 0.604 355 N N -0.576 118.177 118.700 0.089 0.000 2.305 355 N HA 0.050 4.790 4.740 -0.000 0.000 0.248 355 N C 0.841 176.387 175.510 0.059 0.000 1.290 355 N CA 0.543 53.641 53.050 0.080 0.000 0.873 355 N CB 1.715 40.269 38.487 0.112 0.000 1.261 355 N HN 0.360 nan 8.380 nan 0.000 0.504 356 G N 1.395 110.216 108.800 0.036 0.000 2.155 356 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 356 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 356 G C 0.014 174.942 174.900 0.046 0.000 0.983 356 G CA 0.162 45.282 45.100 0.034 0.000 0.676 356 G HN 0.286 nan 8.290 nan 0.000 0.528 357 I N 0.336 120.933 120.570 0.045 0.000 2.385 357 I HA 0.431 4.601 4.170 -0.000 0.000 0.294 357 I C 0.348 176.474 176.117 0.015 0.000 0.988 357 I CA -0.596 60.728 61.300 0.040 0.000 1.265 357 I CB 1.512 39.523 38.000 0.019 0.000 1.388 357 I HN -0.014 nan 8.210 nan 0.000 0.480 358 K N 5.683 126.100 120.400 0.028 0.000 2.262 358 K HA 0.742 5.062 4.320 -0.000 0.000 0.282 358 K C -0.617 175.986 176.600 0.005 0.000 1.066 358 K CA -0.155 56.149 56.287 0.029 0.000 0.901 358 K CB 1.218 33.753 32.500 0.059 0.000 1.089 358 K HN 0.658 nan 8.250 nan 0.000 0.476 359 A N 2.595 125.406 122.820 -0.015 0.000 2.479 359 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 359 A C -1.377 176.191 177.584 -0.027 0.000 1.121 359 A CA -0.572 51.434 52.037 -0.052 0.000 0.743 359 A CB 1.571 20.490 19.000 -0.134 0.000 1.323 359 A HN 0.579 nan 8.150 nan 0.000 0.415 360 D N -0.684 119.663 120.400 -0.088 0.000 2.663 360 D HA 0.439 5.079 4.640 -0.000 0.000 0.233 360 D C -0.834 175.080 176.300 -0.645 0.000 1.240 360 D CA -0.247 53.665 54.000 -0.148 0.000 0.774 360 D CB 1.683 42.544 40.800 0.101 0.000 1.443 360 D HN 0.714 nan 8.370 nan 0.000 0.441 361 K N 0.134 120.087 120.400 -0.745 0.000 2.158 361 K HA 0.694 5.013 4.320 -0.000 0.000 0.243 361 K C -1.042 174.962 176.600 -0.994 0.000 1.079 361 K CA -0.766 54.882 56.287 -1.064 0.000 0.920 361 K CB 1.051 33.159 32.500 -0.653 0.000 1.400 361 K HN 0.168 nan 8.250 nan 0.000 0.561 362 D N 0.113 120.105 120.400 -0.681 0.000 2.392 362 D HA 0.259 4.899 4.640 -0.000 0.000 0.228 362 D C -1.061 175.006 176.300 -0.389 0.000 1.074 362 D CA -0.425 53.390 54.000 -0.308 0.000 0.838 362 D CB 0.406 41.218 40.800 0.021 0.000 1.067 362 D HN 0.341 nan 8.370 nan 0.000 0.511 363 Y N 3.013 123.346 120.300 0.054 0.000 2.488 363 Y HA 0.311 4.860 4.550 -0.000 0.000 0.385 363 Y C 1.324 177.254 175.900 0.050 0.000 1.371 363 Y CA -1.048 57.074 58.100 0.036 0.000 1.712 363 Y CB 0.067 38.546 38.460 0.032 0.000 1.715 363 Y HN 0.264 nan 8.280 nan 0.000 0.607 364 L N -1.350 119.993 121.223 0.201 0.000 4.988 364 L HA -0.382 3.958 4.340 -0.000 0.000 0.439 364 L C 0.106 177.024 176.870 0.080 0.000 1.080 364 L CA 1.488 56.399 54.840 0.118 0.000 1.018 364 L CB -1.943 40.184 42.059 0.112 0.000 1.945 364 L HN 0.741 nan 8.230 nan 0.000 0.782 365 Q N -0.234 119.609 119.800 0.071 0.000 2.383 365 Q HA -0.225 4.114 4.340 -0.000 0.000 0.359 365 Q C 0.429 176.455 176.000 0.044 0.000 1.291 365 Q CA 1.576 57.408 55.803 0.048 0.000 1.076 365 Q CB -0.530 28.235 28.738 0.045 0.000 1.193 365 Q HN 0.724 nan 8.270 nan 0.000 0.302 366 R N 0.526 121.053 120.500 0.046 0.000 2.919 366 R HA 0.667 5.007 4.340 -0.000 0.000 0.260 366 R C -0.679 175.643 176.300 0.038 0.000 1.067 366 R CA -1.265 54.860 56.100 0.042 0.000 1.003 366 R CB 1.251 31.577 30.300 0.044 0.000 1.192 366 R HN 0.001 nan 8.270 nan 0.000 0.488 367 K N 0.595 121.014 120.400 0.031 0.000 2.380 367 K HA 0.083 4.403 4.320 -0.000 0.000 0.267 367 K C 1.286 177.905 176.600 0.031 0.000 0.990 367 K CA -0.144 56.158 56.287 0.027 0.000 0.946 367 K CB 0.558 33.070 32.500 0.020 0.000 0.937 367 K HN 0.467 nan 8.250 nan 0.000 0.491 368 I N 1.593 122.182 120.570 0.031 0.000 2.181 368 I HA -0.395 3.775 4.170 -0.000 0.000 0.247 368 I C 2.527 178.661 176.117 0.029 0.000 1.081 368 I CA 1.595 62.917 61.300 0.037 0.000 1.340 368 I CB -0.418 37.601 38.000 0.031 0.000 1.036 368 I HN 0.690 nan 8.210 nan 0.000 0.417 369 K N 1.105 121.516 120.400 0.018 0.000 2.063 369 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 369 K C 2.113 178.714 176.600 0.001 0.000 1.048 369 K CA 1.715 58.007 56.287 0.008 0.000 0.928 369 K CB -0.332 32.171 32.500 0.005 0.000 0.713 369 K HN 0.435 nan 8.250 nan 0.000 0.442 370 G N 0.346 109.151 108.800 0.008 0.000 2.403 370 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 370 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 370 G C 1.289 176.189 174.900 -0.000 0.000 1.154 370 G CA 0.319 45.421 45.100 0.003 0.000 0.784 370 G HN 0.371 nan 8.290 nan 0.000 0.538 371 Q N -0.675 119.148 119.800 0.037 0.000 2.083 371 Q HA 0.019 4.359 4.340 -0.000 0.000 0.198 371 Q C 2.715 178.703 176.000 -0.020 0.000 0.969 371 Q CA 0.872 56.729 55.803 0.089 0.000 0.838 371 Q CB -0.166 28.683 28.738 0.185 0.000 0.900 371 Q HN 0.297 nan 8.270 nan 0.000 0.436 372 M N 0.629 120.225 119.600 -0.007 0.000 2.159 372 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 372 M C 1.773 178.006 176.300 -0.110 0.000 1.063 372 M CA 1.624 56.901 55.300 -0.040 0.000 1.110 372 M CB -0.654 31.944 32.600 -0.005 0.000 1.374 372 M HN 0.110 nan 8.290 nan 0.000 0.411 373 K N -0.223 120.118 120.400 -0.098 0.000 2.057 373 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 373 K C 2.081 178.571 176.600 -0.183 0.000 1.050 373 K CA 1.265 57.488 56.287 -0.107 0.000 0.935 373 K CB -0.210 32.251 32.500 -0.066 0.000 0.715 373 K HN 0.186 nan 8.250 nan 0.000 0.439 374 Q N 1.188 120.835 119.800 -0.255 0.000 2.096 374 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 374 Q C 1.872 177.482 176.000 -0.650 0.000 0.982 374 Q CA 1.916 57.486 55.803 -0.388 0.000 0.850 374 Q CB -0.274 28.226 28.738 -0.397 0.000 0.901 374 Q HN 0.303 nan 8.270 nan 0.000 0.422 375 A N 0.157 122.461 122.820 -0.860 0.000 1.908 375 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 375 A C 1.936 179.342 177.584 -0.298 0.000 1.181 375 A CA 2.013 53.616 52.037 -0.723 0.000 0.627 375 A CB -1.085 17.713 19.000 -0.336 0.000 0.818 375 A HN 0.623 nan 8.150 nan 0.000 0.445 376 D N -1.263 119.009 120.400 -0.213 0.000 2.117 376 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 376 D C 2.152 178.388 176.300 -0.106 0.000 0.982 376 D CA 1.383 55.312 54.000 -0.119 0.000 0.828 376 D CB -0.081 40.665 40.800 -0.091 0.000 0.967 376 D HN 0.420 nan 8.370 nan 0.000 0.464 377 R N -0.531 119.890 120.500 -0.132 0.000 2.083 377 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 377 R C 1.627 177.884 176.300 -0.072 0.000 1.137 377 R CA 1.088 57.133 56.100 -0.093 0.000 0.951 377 R CB -0.250 29.990 30.300 -0.100 0.000 0.851 377 R HN 0.182 nan 8.270 nan 0.000 0.434 378 L N -0.094 121.068 121.223 -0.101 0.000 2.552 378 L HA 0.234 4.574 4.340 -0.000 0.000 0.227 378 L C 1.371 178.238 176.870 -0.005 0.000 1.146 378 L CA 1.583 56.402 54.840 -0.036 0.000 0.858 378 L CB -0.326 41.722 42.059 -0.019 0.000 0.969 378 L HN 0.595 nan 8.230 nan 0.000 0.451 379 G N -0.971 107.813 108.800 -0.026 0.000 2.136 379 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 379 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 379 G C 0.634 175.551 174.900 0.028 0.000 0.989 379 G CA 0.127 45.227 45.100 -0.000 0.000 0.682 379 G HN 0.673 nan 8.290 nan 0.000 0.522 380 A N 0.065 122.906 122.820 0.035 0.000 2.550 380 A HA 0.397 4.717 4.320 -0.000 0.000 0.263 380 A C 1.525 179.168 177.584 0.097 0.000 1.065 380 A CA 1.546 53.649 52.037 0.110 0.000 0.786 380 A CB 0.063 19.152 19.000 0.148 0.000 0.985 380 A HN 0.571 nan 8.150 nan 0.000 0.518 381 K N 1.536 122.028 120.400 0.152 0.000 2.103 381 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 381 K C -0.352 176.123 176.600 -0.209 0.000 1.048 381 K CA 1.263 57.560 56.287 0.017 0.000 0.930 381 K CB -0.066 32.567 32.500 0.221 0.000 0.716 381 K HN 0.733 nan 8.250 nan 0.000 0.444 382 F N -1.213 118.860 119.950 0.204 0.000 2.631 382 F HA 0.350 4.877 4.527 -0.000 0.000 0.328 382 F C 0.087 176.012 175.800 0.209 0.000 1.067 382 F CA -1.094 57.054 58.000 0.247 0.000 0.969 382 F CB 2.362 41.638 39.000 0.461 0.000 1.332 382 F HN -0.385 nan 8.300 nan 0.000 0.490 383 T N 2.022 116.821 114.554 0.409 0.000 2.900 383 T HA 0.743 5.093 4.350 -0.000 0.000 0.303 383 T C -1.447 173.405 174.700 0.254 0.000 1.142 383 T CA -0.586 61.684 62.100 0.284 0.000 1.007 383 T CB 1.941 70.928 68.868 0.198 0.000 1.156 383 T HN 0.597 nan 8.240 nan 0.000 0.490 384 I N -1.129 119.552 120.570 0.184 0.000 2.827 384 I HA 0.848 5.018 4.170 -0.000 0.000 0.298 384 I C -1.629 174.544 176.117 0.093 0.000 1.235 384 I CA -1.228 60.153 61.300 0.134 0.000 1.021 384 I CB 2.213 40.284 38.000 0.119 0.000 1.259 384 I HN 0.313 nan 8.210 nan 0.000 0.427 385 V N 5.926 125.882 119.914 0.070 0.000 2.326 385 V HA 0.468 4.588 4.120 -0.000 0.000 0.281 385 V C 0.088 176.198 176.094 0.026 0.000 1.015 385 V CA -0.319 62.010 62.300 0.049 0.000 0.823 385 V CB 1.183 33.033 31.823 0.046 0.000 1.009 385 V HN 0.517 nan 8.190 nan 0.000 0.436 386 I N 4.049 124.630 120.570 0.019 0.000 2.353 386 I HA 0.794 4.964 4.170 -0.000 0.000 0.293 386 I C 0.842 176.951 176.117 -0.013 0.000 0.992 386 I CA 0.031 61.330 61.300 -0.002 0.000 1.268 386 I CB 1.578 39.591 38.000 0.022 0.000 1.387 386 I HN 0.703 nan 8.210 nan 0.000 0.478 387 G N 3.177 111.955 108.800 -0.036 0.000 2.708 387 G HA2 0.266 4.226 3.960 -0.000 0.000 0.289 387 G HA3 0.266 4.226 3.960 -0.000 0.000 0.289 387 G C -0.257 174.609 174.900 -0.056 0.000 1.416 387 G CA -0.352 44.730 45.100 -0.032 0.000 0.829 387 G HN 0.504 nan 8.290 nan 0.000 0.480 388 D N -0.061 120.311 120.400 -0.046 0.000 2.149 388 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 388 D C 2.552 178.815 176.300 -0.062 0.000 0.990 388 D CA 1.779 55.745 54.000 -0.057 0.000 0.839 388 D CB -0.060 40.717 40.800 -0.038 0.000 0.948 388 D HN 0.699 nan 8.370 nan 0.000 0.460 389 Q N 0.783 120.554 119.800 -0.047 0.000 2.096 389 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 389 Q C 1.650 177.614 176.000 -0.059 0.000 0.982 389 Q CA 1.242 57.018 55.803 -0.045 0.000 0.850 389 Q CB -0.389 28.331 28.738 -0.030 0.000 0.901 389 Q HN 0.147 nan 8.270 nan 0.000 0.422 390 E N 0.886 121.045 120.200 -0.068 0.000 2.150 390 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 390 E C 1.709 178.229 176.600 -0.133 0.000 0.985 390 E CA 0.578 56.928 56.400 -0.084 0.000 0.814 390 E CB -0.102 29.553 29.700 -0.076 0.000 0.752 390 E HN 0.159 nan 8.360 nan 0.000 0.466 391 L N 1.192 122.315 121.223 -0.166 0.000 2.265 391 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 391 L C 1.848 178.614 176.870 -0.173 0.000 1.117 391 L CA 1.731 56.425 54.840 -0.244 0.000 0.782 391 L CB -0.470 41.452 42.059 -0.230 0.000 0.914 391 L HN 0.286 nan 8.230 nan 0.000 0.441 392 E N -2.483 117.650 120.200 -0.112 0.000 2.152 392 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 392 E C 1.668 178.229 176.600 -0.066 0.000 0.934 392 E CA 0.587 56.940 56.400 -0.078 0.000 0.869 392 E CB -0.567 29.099 29.700 -0.057 0.000 0.842 392 E HN 0.360 nan 8.360 nan 0.000 0.472 393 N N 1.486 120.149 118.700 -0.061 0.000 2.348 393 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 393 N C -0.090 175.387 175.510 -0.055 0.000 1.019 393 N CA 0.974 53.994 53.050 -0.050 0.000 0.880 393 N CB -0.255 38.206 38.487 -0.044 0.000 0.965 393 N HN 0.214 nan 8.380 nan 0.000 0.437 394 N N -0.134 118.521 118.700 -0.074 0.000 2.727 394 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 394 N C -1.637 173.836 175.510 -0.061 0.000 1.040 394 N CA 1.079 54.084 53.050 -0.075 0.000 0.712 394 N CB -1.115 37.339 38.487 -0.054 0.000 0.912 394 N HN 0.544 nan 8.380 nan 0.000 0.545 395 K N -0.802 119.559 120.400 -0.065 0.000 2.557 395 K HA 0.668 4.988 4.320 -0.000 0.000 0.257 395 K C -0.988 175.581 176.600 -0.051 0.000 0.933 395 K CA -0.937 55.316 56.287 -0.057 0.000 0.820 395 K CB 0.967 33.438 32.500 -0.049 0.000 1.330 395 K HN 0.098 nan 8.250 nan 0.000 0.432 396 I N -2.006 118.535 120.570 -0.049 0.000 3.074 396 I HA 0.537 4.707 4.170 -0.000 0.000 0.310 396 I C -1.450 174.652 176.117 -0.025 0.000 1.153 396 I CA -0.811 60.473 61.300 -0.027 0.000 0.993 396 I CB 2.075 40.073 38.000 -0.004 0.000 1.237 396 I HN 0.545 nan 8.210 nan 0.000 0.443 397 D N 2.132 122.535 120.400 0.006 0.000 2.329 397 D HA 0.510 5.150 4.640 -0.000 0.000 0.232 397 D C -0.779 175.563 176.300 0.071 0.000 1.088 397 D CA -0.139 53.875 54.000 0.023 0.000 0.835 397 D CB 1.744 42.562 40.800 0.030 0.000 1.078 397 D HN 0.413 nan 8.370 nan 0.000 0.495 398 V N 4.028 123.994 119.914 0.087 0.000 2.339 398 V HA 0.123 4.242 4.120 -0.000 0.000 0.261 398 V C 0.437 176.691 176.094 0.266 0.000 1.058 398 V CA -0.592 61.834 62.300 0.211 0.000 0.897 398 V CB 0.321 32.258 31.823 0.191 0.000 1.052 398 V HN 0.373 nan 8.190 nan 0.000 0.480 399 K N 4.980 125.528 120.400 0.246 0.000 2.258 399 K HA 0.177 4.497 4.320 -0.000 0.000 0.284 399 K C 0.288 176.999 176.600 0.186 0.000 1.051 399 K CA -0.517 55.879 56.287 0.182 0.000 0.923 399 K CB 0.549 33.116 32.500 0.112 0.000 1.046 399 K HN 0.677 nan 8.250 nan 0.000 0.474 400 N N 5.938 124.688 118.700 0.083 0.000 2.431 400 N HA -0.037 4.703 4.740 -0.000 0.000 0.265 400 N C 0.860 176.260 175.510 -0.184 0.000 1.184 400 N CA -0.064 52.851 53.050 -0.226 0.000 0.943 400 N CB 0.667 39.053 38.487 -0.169 0.000 1.080 400 N HN 0.639 nan 8.380 nan 0.000 0.477 401 M N 2.627 122.087 119.600 -0.233 0.000 2.446 401 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 401 M C 1.207 177.445 176.300 -0.104 0.000 1.066 401 M CA 1.016 56.246 55.300 -0.116 0.000 1.087 401 M CB -1.112 31.440 32.600 -0.081 0.000 1.406 401 M HN 0.491 nan 8.290 nan 0.000 0.459 402 T N -0.913 113.558 114.554 -0.138 0.000 2.988 402 T HA -0.023 4.327 4.350 -0.000 0.000 0.240 402 T C 1.859 176.520 174.700 -0.065 0.000 1.014 402 T CA 1.592 63.637 62.100 -0.091 0.000 1.155 402 T CB -0.532 68.279 68.868 -0.095 0.000 0.872 402 T HN 0.507 nan 8.240 nan 0.000 0.440 403 T N -0.182 114.330 114.554 -0.070 0.000 2.995 403 T HA 0.238 4.588 4.350 -0.000 0.000 0.269 403 T C 2.000 176.685 174.700 -0.025 0.000 1.091 403 T CA 1.121 63.198 62.100 -0.038 0.000 1.128 403 T CB -0.749 68.103 68.868 -0.028 0.000 0.891 403 T HN 0.682 nan 8.240 nan 0.000 0.492 404 G N 1.303 110.084 108.800 -0.031 0.000 2.148 404 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.254 404 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.254 404 G C -0.176 174.730 174.900 0.009 0.000 0.981 404 G CA 0.319 45.413 45.100 -0.010 0.000 0.670 404 G HN 0.896 nan 8.290 nan 0.000 0.528 405 E N 0.957 121.164 120.200 0.012 0.000 2.229 405 E HA 0.535 4.885 4.350 -0.000 0.000 0.283 405 E C 0.029 176.666 176.600 0.063 0.000 1.030 405 E CA -0.170 56.250 56.400 0.033 0.000 0.836 405 E CB 0.637 30.357 29.700 0.033 0.000 1.068 405 E HN 0.158 nan 8.360 nan 0.000 0.401 406 S N 3.337 119.074 115.700 0.062 0.000 2.646 406 S HA 0.319 4.789 4.470 -0.000 0.000 0.276 406 S C -0.427 174.221 174.600 0.079 0.000 1.222 406 S CA -0.615 57.633 58.200 0.080 0.000 1.014 406 S CB 1.316 64.550 63.200 0.057 0.000 0.991 406 S HN 0.591 nan 8.310 nan 0.000 0.533 407 E N 0.609 120.859 120.200 0.083 0.000 2.274 407 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 407 E C -1.549 175.042 176.600 -0.014 0.000 0.891 407 E CA -0.362 56.070 56.400 0.054 0.000 0.784 407 E CB 1.278 31.051 29.700 0.121 0.000 1.225 407 E HN 0.469 nan 8.360 nan 0.000 0.412 408 T N 5.198 119.731 114.554 -0.034 0.000 2.744 408 T HA 0.567 4.917 4.350 -0.000 0.000 0.291 408 T C 0.092 174.723 174.700 -0.115 0.000 0.957 408 T CA -0.408 61.655 62.100 -0.061 0.000 1.002 408 T CB -0.110 68.738 68.868 -0.033 0.000 0.919 408 T HN 0.484 nan 8.240 nan 0.000 0.468 409 I N -0.115 120.353 120.570 -0.168 0.000 3.239 409 I HA 0.716 4.886 4.170 -0.000 0.000 0.314 409 I C -0.146 175.891 176.117 -0.132 0.000 1.126 409 I CA -1.589 59.587 61.300 -0.206 0.000 0.973 409 I CB 1.856 39.594 38.000 -0.436 0.000 1.252 409 I HN 0.537 nan 8.210 nan 0.000 0.463 410 E N 1.597 121.734 120.200 -0.105 0.000 2.343 410 E HA 0.164 4.513 4.350 -0.000 0.000 0.269 410 E C 0.158 176.723 176.600 -0.057 0.000 1.047 410 E CA -0.670 55.690 56.400 -0.066 0.000 0.874 410 E CB 1.770 31.443 29.700 -0.045 0.000 1.033 410 E HN 0.652 nan 8.360 nan 0.000 0.409 411 L N 2.295 123.495 121.223 -0.038 0.000 2.079 411 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 411 L C 1.554 178.441 176.870 0.027 0.000 1.081 411 L CA 1.899 56.739 54.840 -0.001 0.000 0.752 411 L CB -0.526 41.523 42.059 -0.018 0.000 0.896 411 L HN 0.707 nan 8.230 nan 0.000 0.433 412 D N -0.562 119.844 120.400 0.009 0.000 2.123 412 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 412 D C 2.197 178.499 176.300 0.004 0.000 0.992 412 D CA 1.499 55.501 54.000 0.003 0.000 0.833 412 D CB -0.156 40.642 40.800 -0.003 0.000 0.954 412 D HN 0.435 nan 8.370 nan 0.000 0.455 413 A N 1.433 124.253 122.820 0.001 0.000 1.978 413 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 413 A C 2.089 179.727 177.584 0.090 0.000 1.170 413 A CA 0.637 52.689 52.037 0.026 0.000 0.636 413 A CB -0.578 18.406 19.000 -0.027 0.000 0.810 413 A HN 0.162 nan 8.150 nan 0.000 0.448 414 L N -0.011 121.260 121.223 0.080 0.000 2.113 414 L HA -0.342 3.998 4.340 -0.000 0.000 0.237 414 L C 2.747 179.800 176.870 0.305 0.000 1.113 414 L CA 2.948 57.909 54.840 0.201 0.000 0.837 414 L CB -1.528 40.608 42.059 0.129 0.000 0.929 414 L HN 0.448 nan 8.230 nan 0.000 0.449 415 V N -1.927 118.079 119.914 0.153 0.000 2.261 415 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 415 V C 2.463 178.669 176.094 0.186 0.000 1.047 415 V CA 1.866 64.260 62.300 0.157 0.000 1.015 415 V CB -0.957 30.917 31.823 0.085 0.000 0.642 415 V HN 0.351 nan 8.190 nan 0.000 0.446 416 E N 0.001 120.286 120.200 0.142 0.000 2.118 416 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 416 E C 2.001 178.679 176.600 0.130 0.000 0.992 416 E CA 1.821 58.291 56.400 0.117 0.000 0.804 416 E CB -0.601 29.153 29.700 0.090 0.000 0.741 416 E HN 0.782 nan 8.360 nan 0.000 0.458 417 Y N -1.286 119.015 120.300 0.003 0.000 2.263 417 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 417 Y C 1.593 177.367 175.900 -0.211 0.000 1.130 417 Y CA 1.330 59.367 58.100 -0.105 0.000 1.179 417 Y CB -0.097 38.288 38.460 -0.125 0.000 0.998 417 Y HN 0.044 nan 8.280 nan 0.000 0.532 418 F N 0.315 120.269 119.950 0.007 0.000 2.234 418 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 418 F C 1.687 177.424 175.800 -0.105 0.000 1.089 418 F CA 0.749 58.674 58.000 -0.125 0.000 1.343 418 F CB -0.367 38.600 39.000 -0.055 0.000 1.040 418 F HN -0.224 nan 8.300 nan 0.000 0.498 419 K N 0.000 120.469 120.400 0.115 0.000 2.780 419 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 419 K CA 0.000 56.326 56.287 0.065 0.000 0.838 419 K CB 0.000 32.544 32.500 0.073 0.000 1.064 419 K HN 0.000 nan 8.250 nan 0.000 0.543