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 3dha_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRISMTVKKL YFIPAGRCML DHSSVNSALT PGKLLNLPVW CYLLETEEGP DATA SEQUENCE ILVDTGMPES AVNNEGLFNG TFVEGQILPK MTEEDRIVNI LKRVGYEPDD DATA SEQUENCE LLYIISSHLH FDHAGGNGAF TNTPIIVQRT EYEAALHREE YMKECILPHL DATA SEQUENCE NYKIIEGDYE VVPGVQLLYT PGHSPGHQSL FIETEQSGSV LLTIDASYTK DATA SEQUENCE ENFEDEVPFA GFDPELALSS IKRLKEVVKK EKPIIFFGHD IEQEKSCRVF DATA SEQUENCE PEYI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.030 3.960 0.117 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 R N -0.410 120.089 120.500 -0.002 0.000 2.491 2 R HA 0.482 4.892 4.340 0.117 0.000 0.283 2 R C -0.356 175.944 176.300 0.001 0.000 1.072 2 R CA -0.126 55.973 56.100 -0.002 0.000 1.048 2 R CB 1.392 31.691 30.300 -0.003 0.000 0.983 2 R HN 0.525 nan 8.270 nan 0.000 0.450 3 I N 0.675 121.246 120.570 0.002 0.000 2.498 3 I HA 0.150 4.390 4.170 0.117 0.000 0.290 3 I C -0.090 176.030 176.117 0.006 0.000 1.032 3 I CA -0.558 60.744 61.300 0.004 0.000 1.073 3 I CB 2.075 40.078 38.000 0.004 0.000 1.251 3 I HN 0.664 nan 8.210 nan 0.000 0.426 4 S N 8.606 124.312 115.700 0.010 0.000 2.544 4 S HA 0.183 4.723 4.470 0.117 0.000 0.290 4 S C -0.175 174.432 174.600 0.011 0.000 1.276 4 S CA -0.234 57.975 58.200 0.014 0.000 1.075 4 S CB 0.410 63.624 63.200 0.023 0.000 0.849 4 S HN 0.696 nan 8.310 nan 0.000 0.494 5 M N 3.873 123.479 119.600 0.009 0.000 2.598 5 M HA 0.418 4.968 4.480 0.117 0.000 0.317 5 M C -0.067 176.236 176.300 0.005 0.000 1.201 5 M CA -0.411 54.893 55.300 0.006 0.000 0.971 5 M CB 2.061 34.663 32.600 0.004 0.000 1.657 5 M HN 0.993 nan 8.290 nan 0.000 0.470 6 T N -0.280 114.274 114.554 0.000 0.000 2.924 6 T HA 0.614 5.034 4.350 0.117 0.000 0.291 6 T C -0.397 174.296 174.700 -0.011 0.000 1.045 6 T CA -0.876 61.221 62.100 -0.006 0.000 1.015 6 T CB 1.512 70.376 68.868 -0.006 0.000 1.103 6 T HN 0.395 nan 8.240 nan 0.000 0.496 7 V N 2.904 122.805 119.914 -0.022 0.000 2.637 7 V HA 0.137 4.327 4.120 0.117 0.000 0.296 7 V C 1.561 177.635 176.094 -0.034 0.000 1.046 7 V CA -0.100 62.183 62.300 -0.028 0.000 1.066 7 V CB 0.660 32.458 31.823 -0.041 0.000 0.968 7 V HN 0.922 nan 8.190 nan 0.000 0.483 8 K N 2.887 123.260 120.400 -0.044 0.000 2.062 8 K HA 0.041 4.431 4.320 0.117 0.000 0.205 8 K C 0.150 176.670 176.600 -0.133 0.000 1.051 8 K CA 1.168 57.414 56.287 -0.067 0.000 0.941 8 K CB 0.065 32.523 32.500 -0.071 0.000 0.719 8 K HN 0.540 nan 8.250 nan 0.000 0.440 9 K N 0.581 120.867 120.400 -0.191 0.000 2.525 9 K HA 0.298 4.688 4.320 0.117 0.000 0.254 9 K C -1.793 174.678 176.600 -0.216 0.000 0.934 9 K CA -0.768 55.304 56.287 -0.358 0.000 0.802 9 K CB 2.289 34.270 32.500 -0.865 0.000 1.295 9 K HN -0.164 nan 8.250 nan 0.000 0.433 10 L N 3.301 124.442 121.223 -0.136 0.000 2.316 10 L HA 0.449 4.859 4.340 0.117 0.000 0.280 10 L C -1.764 175.131 176.870 0.041 0.000 1.006 10 L CA -0.299 54.514 54.840 -0.045 0.000 0.836 10 L CB 0.452 42.490 42.059 -0.035 0.000 1.221 10 L HN 0.492 nan 8.230 nan 0.000 0.418 11 Y N 4.632 125.046 120.300 0.190 0.000 2.342 11 Y HA 0.533 5.177 4.550 0.157 0.000 0.334 11 Y C -0.521 175.511 175.900 0.220 0.000 1.067 11 Y CA -0.325 57.959 58.100 0.308 0.000 1.128 11 Y CB 1.317 39.995 38.460 0.363 0.000 1.200 11 Y HN 0.411 nan 8.280 nan 0.000 0.464 12 F N 4.019 124.116 119.950 0.245 0.000 2.405 12 F HA 0.464 4.914 4.527 -0.128 0.000 0.355 12 F C -0.168 175.793 175.800 0.268 0.000 1.121 12 F CA -1.054 56.993 58.000 0.078 0.000 1.112 12 F CB 0.584 39.470 39.000 -0.190 0.000 1.126 12 F HN 0.226 nan 8.300 nan 0.000 0.481 13 I N 5.834 126.592 120.570 0.314 0.000 2.411 13 I HA 0.303 4.543 4.170 0.117 0.000 0.284 13 I C -2.509 173.724 176.117 0.192 0.000 1.012 13 I CA -2.275 59.161 61.300 0.227 0.000 1.119 13 I CB 1.776 39.795 38.000 0.031 0.000 1.261 13 I HN 0.279 nan 8.210 nan 0.000 0.448 14 P HA 0.051 nan 4.420 nan 0.000 0.264 14 P C -0.307 176.913 177.300 -0.134 0.000 1.193 14 P CA -0.000 63.011 63.100 -0.148 0.000 0.763 14 P CB 0.811 32.423 31.700 -0.146 0.000 0.810 15 A N 3.384 126.085 122.820 -0.198 0.000 2.959 15 A HA 0.631 5.021 4.320 0.117 0.000 0.280 15 A C 0.645 178.137 177.584 -0.154 0.000 0.953 15 A CA 0.142 52.092 52.037 -0.144 0.000 1.047 15 A CB -0.683 18.243 19.000 -0.123 0.000 1.147 15 A HN 0.756 nan 8.150 nan 0.000 0.489 16 G N 0.383 109.091 108.800 -0.153 0.000 2.698 16 G HA2 -0.087 3.943 3.960 0.117 0.000 0.225 16 G HA3 -0.087 3.943 3.960 0.117 0.000 0.225 16 G C -0.455 174.345 174.900 -0.168 0.000 1.345 16 G CA -0.301 44.721 45.100 -0.130 0.000 0.871 16 G HN 0.842 nan 8.290 nan 0.000 0.540 17 R N -1.998 118.434 120.500 -0.115 0.000 2.831 17 R HA 0.751 5.161 4.340 0.117 0.000 0.266 17 R C -1.204 175.064 176.300 -0.054 0.000 1.051 17 R CA -0.223 55.811 56.100 -0.109 0.000 0.943 17 R CB 1.831 32.075 30.300 -0.093 0.000 1.228 17 R HN 1.156 nan 8.270 nan 0.000 0.467 18 C N 1.906 121.178 119.300 -0.047 0.000 2.752 18 C HA 0.489 5.019 4.460 0.117 0.000 0.360 18 C C -1.126 173.857 174.990 -0.013 0.000 1.081 18 C CA -0.753 58.272 59.018 0.011 0.000 1.272 18 C CB 1.402 29.154 27.740 0.019 0.000 1.754 18 C HN 0.675 nan 8.230 nan 0.000 0.483 19 M N 6.148 125.759 119.600 0.019 0.000 2.185 19 M HA 0.494 5.044 4.480 0.117 0.000 0.357 19 M C -0.481 175.818 176.300 -0.002 0.000 1.260 19 M CA 0.279 55.580 55.300 0.002 0.000 1.124 19 M CB 0.353 32.958 32.600 0.008 0.000 1.600 19 M HN 0.532 nan 8.290 nan 0.000 0.467 20 L N 0.820 122.037 121.223 -0.010 0.000 2.350 20 L HA 0.477 4.887 4.340 0.117 0.000 0.260 20 L C -0.253 176.634 176.870 0.029 0.000 1.015 20 L CA -1.067 53.775 54.840 0.003 0.000 0.821 20 L CB 2.303 44.369 42.059 0.012 0.000 1.370 20 L HN 0.554 nan 8.230 nan 0.000 0.416 21 D N -0.823 119.601 120.400 0.041 0.000 2.382 21 D HA 0.009 4.719 4.640 0.117 0.000 0.240 21 D C 1.323 177.735 176.300 0.186 0.000 1.146 21 D CA 0.215 54.263 54.000 0.079 0.000 0.897 21 D CB 0.738 41.587 40.800 0.083 0.000 1.197 21 D HN 0.642 nan 8.370 nan 0.000 0.432 22 H N 0.085 119.178 119.070 0.038 0.000 2.518 22 H HA -0.066 4.560 4.556 0.116 0.000 0.289 22 H C 1.484 176.855 175.328 0.071 0.000 1.051 22 H CA 0.738 56.820 56.048 0.056 0.000 1.280 22 H CB 0.040 29.828 29.762 0.042 0.000 1.380 22 H HN 0.263 nan 8.280 nan 0.000 0.566 23 S N 0.272 116.091 115.700 0.198 0.000 2.515 23 S HA -0.057 4.483 4.470 0.117 0.000 0.231 23 S C 1.839 176.499 174.600 0.100 0.000 0.987 23 S CA 0.657 58.887 58.200 0.051 0.000 0.936 23 S CB -0.062 63.172 63.200 0.057 0.000 0.766 23 S HN 0.376 nan 8.310 nan 0.000 0.528 24 S N 1.229 117.029 115.700 0.166 0.000 2.461 24 S HA 0.036 4.576 4.470 0.117 0.000 0.228 24 S C 1.847 176.665 174.600 0.363 0.000 1.005 24 S CA 0.878 59.226 58.200 0.245 0.000 0.942 24 S CB -0.041 63.328 63.200 0.282 0.000 0.776 24 S HN 0.734 nan 8.310 nan 0.000 0.514 25 V N -0.729 119.370 119.914 0.308 0.000 3.354 25 V HA 0.354 4.544 4.120 0.117 0.000 0.258 25 V C 0.220 176.420 176.094 0.178 0.000 1.159 25 V CA 0.366 62.852 62.300 0.310 0.000 1.125 25 V CB -0.323 31.650 31.823 0.250 0.000 0.774 25 V HN 0.345 nan 8.190 nan 0.000 0.464 26 N N -0.098 118.668 118.700 0.109 0.000 2.629 26 N HA 0.259 5.069 4.740 0.117 0.000 0.277 26 N C 0.255 175.771 175.510 0.009 0.000 1.188 26 N CA 0.368 53.445 53.050 0.045 0.000 0.835 26 N CB 1.661 40.140 38.487 -0.013 0.000 1.420 26 N HN 0.064 nan 8.380 nan 0.000 0.542 27 S N 1.229 116.946 115.700 0.028 0.000 2.500 27 S HA -0.043 4.497 4.470 0.117 0.000 0.239 27 S C 1.613 176.200 174.600 -0.022 0.000 0.989 27 S CA 0.996 59.198 58.200 0.003 0.000 0.951 27 S CB 0.081 63.276 63.200 -0.007 0.000 0.759 27 S HN 0.689 nan 8.310 nan 0.000 0.523 28 A N 0.803 123.604 122.820 -0.032 0.000 2.123 28 A HA 0.300 4.690 4.320 0.117 0.000 0.214 28 A C 0.787 178.330 177.584 -0.068 0.000 1.152 28 A CA 0.108 52.121 52.037 -0.041 0.000 0.728 28 A CB -0.224 18.756 19.000 -0.034 0.000 0.814 28 A HN 0.407 nan 8.150 nan 0.000 0.464 29 L N 1.386 122.534 121.223 -0.126 0.000 2.426 29 L HA 0.169 4.579 4.340 0.117 0.000 0.271 29 L C 1.031 177.832 176.870 -0.115 0.000 1.169 29 L CA -0.155 54.553 54.840 -0.220 0.000 0.836 29 L CB 0.716 42.438 42.059 -0.562 0.000 1.112 29 L HN 0.336 nan 8.230 nan 0.000 0.465 30 T N 1.361 115.900 114.554 -0.025 0.000 2.832 30 T HA 0.357 4.777 4.350 0.117 0.000 0.296 30 T C -2.281 172.511 174.700 0.153 0.000 0.968 30 T CA -1.604 60.525 62.100 0.049 0.000 1.107 30 T CB 1.081 69.976 68.868 0.045 0.000 0.916 30 T HN 0.264 nan 8.240 nan 0.000 0.517 31 P HA 0.369 nan 4.420 nan 0.000 0.268 31 P C 0.934 178.300 177.300 0.109 0.000 1.208 31 P CA 0.506 63.695 63.100 0.149 0.000 0.777 31 P CB 0.385 32.125 31.700 0.068 0.000 0.875 32 G N 0.040 108.862 108.800 0.037 0.000 2.870 32 G HA2 -0.086 3.944 3.960 0.117 0.000 0.216 32 G HA3 -0.086 3.944 3.960 0.117 0.000 0.216 32 G C -0.381 174.414 174.900 -0.175 0.000 0.973 32 G CA -0.426 44.645 45.100 -0.048 0.000 0.807 32 G HN 0.421 nan 8.290 nan 0.000 0.573 33 K N 1.219 121.363 120.400 -0.427 0.000 2.450 33 K HA 0.599 4.989 4.320 0.117 0.000 0.257 33 K C 0.043 176.443 176.600 -0.333 0.000 0.953 33 K CA -0.493 55.508 56.287 -0.477 0.000 0.844 33 K CB 2.088 34.173 32.500 -0.690 0.000 1.103 33 K HN 0.226 nan 8.250 nan 0.000 0.429 34 L N 3.389 124.520 121.223 -0.153 0.000 2.395 34 L HA 0.443 4.853 4.340 0.117 0.000 0.269 34 L C 0.112 176.953 176.870 -0.049 0.000 1.133 34 L CA -0.719 54.078 54.840 -0.072 0.000 0.812 34 L CB 0.429 42.463 42.059 -0.043 0.000 1.125 34 L HN 0.297 nan 8.230 nan 0.000 0.452 35 L N 2.441 123.660 121.223 -0.007 0.000 2.341 35 L HA 0.383 4.793 4.340 0.117 0.000 0.278 35 L C -0.206 176.663 176.870 -0.001 0.000 1.005 35 L CA -0.593 54.253 54.840 0.010 0.000 0.818 35 L CB 1.736 43.823 42.059 0.047 0.000 1.259 35 L HN 0.505 nan 8.230 nan 0.000 0.418 36 N N 4.372 123.069 118.700 -0.004 0.000 2.521 36 N HA 0.342 5.152 4.740 0.117 0.000 0.236 36 N C -1.015 174.483 175.510 -0.020 0.000 1.067 36 N CA -0.122 52.919 53.050 -0.015 0.000 0.939 36 N CB 0.295 38.774 38.487 -0.014 0.000 1.201 36 N HN 0.498 nan 8.380 nan 0.000 0.511 37 L N 4.185 125.385 121.223 -0.038 0.000 2.357 37 L HA 0.547 4.956 4.340 0.117 0.000 0.273 37 L C -1.847 174.987 176.870 -0.060 0.000 1.080 37 L CA -1.932 52.889 54.840 -0.033 0.000 0.803 37 L CB 1.575 43.578 42.059 -0.093 0.000 1.174 37 L HN 0.310 nan 8.230 nan 0.000 0.443 38 P HA 0.126 nan 4.420 nan 0.000 0.275 38 P C -0.905 176.251 177.300 -0.239 0.000 1.228 38 P CA -0.234 62.688 63.100 -0.296 0.000 0.786 38 P CB 1.457 32.854 31.700 -0.505 0.000 0.927 39 V N 3.310 122.992 119.914 -0.386 0.000 2.459 39 V HA 0.350 4.540 4.120 0.117 0.000 0.295 39 V C -0.404 175.406 176.094 -0.473 0.000 1.029 39 V CA -0.279 61.848 62.300 -0.289 0.000 0.874 39 V CB 1.020 32.712 31.823 -0.217 0.000 0.985 39 V HN 0.579 nan 8.190 nan 0.000 0.438 40 W N 2.813 124.004 121.300 -0.181 0.000 2.689 40 W HA 0.690 5.455 4.660 0.176 0.000 0.340 40 W C -0.335 175.940 176.519 -0.407 0.000 1.060 40 W CA -0.419 56.727 57.345 -0.333 0.000 1.218 40 W CB 1.750 30.909 29.460 -0.502 0.000 1.410 40 W HN 0.466 nan 8.180 nan 0.000 0.528 41 C N 1.481 120.681 119.300 -0.166 0.000 2.562 41 C HA 0.684 5.214 4.460 0.117 0.000 0.332 41 C C -1.016 173.697 174.990 -0.462 0.000 1.201 41 C CA -0.897 57.993 59.018 -0.214 0.000 1.803 41 C CB 0.710 28.402 27.740 -0.079 0.000 2.328 41 C HN 0.559 nan 8.230 nan 0.000 0.500 42 Y N 1.083 121.349 120.300 -0.058 0.000 2.442 42 Y HA 0.680 5.254 4.550 0.041 0.000 0.344 42 Y C -0.376 175.486 175.900 -0.064 0.000 0.976 42 Y CA -0.912 57.100 58.100 -0.147 0.000 1.040 42 Y CB 1.169 39.425 38.460 -0.340 0.000 1.228 42 Y HN 0.417 nan 8.280 nan 0.000 0.451 43 L N 4.134 125.455 121.223 0.163 0.000 2.333 43 L HA 0.656 5.066 4.340 0.117 0.000 0.280 43 L C -1.845 175.138 176.870 0.188 0.000 1.004 43 L CA -0.776 54.157 54.840 0.155 0.000 0.820 43 L CB 1.077 43.248 42.059 0.187 0.000 1.247 43 L HN 0.504 nan 8.230 nan 0.000 0.416 44 L N 4.676 125.948 121.223 0.082 0.000 2.287 44 L HA 0.484 4.894 4.340 0.117 0.000 0.287 44 L C 0.027 176.926 176.870 0.047 0.000 1.022 44 L CA -0.136 54.730 54.840 0.044 0.000 0.814 44 L CB 1.499 43.555 42.059 -0.005 0.000 1.217 44 L HN 0.558 nan 8.230 nan 0.000 0.420 45 E N 1.991 122.221 120.200 0.050 0.000 2.130 45 E HA 0.447 4.867 4.350 0.117 0.000 0.284 45 E C -0.261 176.342 176.600 0.004 0.000 1.018 45 E CA -0.232 56.196 56.400 0.047 0.000 0.817 45 E CB 1.086 30.820 29.700 0.057 0.000 1.078 45 E HN 0.672 nan 8.360 nan 0.000 0.396 46 T N -0.658 113.901 114.554 0.009 0.000 2.916 46 T HA 0.194 4.614 4.350 0.117 0.000 0.292 46 T C 0.973 175.678 174.700 0.007 0.000 1.064 46 T CA -0.842 61.260 62.100 0.004 0.000 1.011 46 T CB 1.788 70.663 68.868 0.012 0.000 1.152 46 T HN 0.473 nan 8.240 nan 0.000 0.510 47 E N 0.438 120.642 120.200 0.006 0.000 2.160 47 E HA -0.186 4.234 4.350 0.117 0.000 0.195 47 E C 1.579 178.183 176.600 0.006 0.000 0.991 47 E CA 1.644 58.048 56.400 0.007 0.000 0.810 47 E CB 0.053 29.756 29.700 0.006 0.000 0.742 47 E HN 0.774 nan 8.360 nan 0.000 0.466 48 E N -0.242 119.963 120.200 0.007 0.000 2.479 48 E HA 0.174 4.594 4.350 0.117 0.000 0.193 48 E C 0.708 177.296 176.600 -0.020 0.000 1.049 48 E CA 0.584 56.982 56.400 -0.003 0.000 0.870 48 E CB 0.996 30.698 29.700 0.004 0.000 0.944 48 E HN 0.240 nan 8.360 nan 0.000 0.492 49 G N 1.952 110.744 108.800 -0.014 0.000 2.361 49 G HA2 0.005 4.035 3.960 0.117 0.000 0.331 49 G HA3 0.005 4.035 3.960 0.117 0.000 0.331 49 G C -3.261 171.611 174.900 -0.045 0.000 1.324 49 G CA -0.837 44.244 45.100 -0.030 0.000 0.984 49 G HN -0.037 nan 8.290 nan 0.000 0.586 50 P HA 0.602 nan 4.420 nan 0.000 0.285 50 P C -0.530 176.676 177.300 -0.157 0.000 1.259 50 P CA -0.179 62.820 63.100 -0.168 0.000 0.794 50 P CB 1.228 32.649 31.700 -0.465 0.000 0.940 51 I N 3.263 123.779 120.570 -0.089 0.000 2.465 51 I HA 0.306 4.546 4.170 0.117 0.000 0.291 51 I C -0.189 175.890 176.117 -0.064 0.000 1.014 51 I CA -1.123 60.151 61.300 -0.043 0.000 1.093 51 I CB 2.113 40.138 38.000 0.041 0.000 1.267 51 I HN 0.170 nan 8.210 nan 0.000 0.431 52 L N 8.116 129.278 121.223 -0.102 0.000 2.282 52 L HA 0.547 4.957 4.340 0.117 0.000 0.288 52 L C -0.753 176.076 176.870 -0.068 0.000 1.033 52 L CA -0.335 54.443 54.840 -0.104 0.000 0.807 52 L CB 1.622 43.556 42.059 -0.208 0.000 1.209 52 L HN 0.303 nan 8.230 nan 0.000 0.423 53 V N 5.277 125.199 119.914 0.013 0.000 2.333 53 V HA 0.502 4.692 4.120 0.117 0.000 0.274 53 V C -0.729 175.436 176.094 0.117 0.000 1.028 53 V CA -0.586 61.756 62.300 0.070 0.000 0.851 53 V CB 0.586 32.477 31.823 0.113 0.000 1.000 53 V HN 0.933 nan 8.190 nan 0.000 0.456 54 D N 2.996 123.442 120.400 0.077 0.000 10.890 54 D HA -0.157 4.553 4.640 0.117 0.000 0.359 54 D C 0.572 176.882 176.300 0.017 0.000 3.118 54 D CA 1.323 55.379 54.000 0.093 0.000 2.613 54 D CB -0.171 40.755 40.800 0.210 0.000 1.178 54 D HN 0.920 nan 8.370 nan 0.000 0.941 55 T N -1.504 113.068 114.554 0.030 0.000 3.332 55 T HA 0.548 4.968 4.350 0.117 0.000 0.304 55 T C 0.917 175.643 174.700 0.043 0.000 0.971 55 T CA 0.956 63.093 62.100 0.062 0.000 0.954 55 T CB 0.298 69.254 68.868 0.146 0.000 1.175 55 T HN 1.617 nan 8.240 nan 0.000 0.519 56 G N 2.316 111.093 108.800 -0.038 0.000 2.645 56 G HA2 -0.190 3.839 3.960 0.117 0.000 0.246 56 G HA3 -0.190 3.839 3.960 0.117 0.000 0.246 56 G C -0.347 174.491 174.900 -0.104 0.000 1.322 56 G CA -0.086 44.956 45.100 -0.097 0.000 0.898 56 G HN 0.650 nan 8.290 nan 0.000 0.573 57 M N 2.313 121.845 119.600 -0.112 0.000 2.471 57 M HA 0.444 4.994 4.480 0.117 0.000 0.309 57 M C -1.738 174.581 176.300 0.032 0.000 1.186 57 M CA -1.607 53.637 55.300 -0.095 0.000 1.008 57 M CB 1.724 34.259 32.600 -0.109 0.000 1.551 57 M HN 0.516 nan 8.290 nan 0.000 0.477 58 P HA 0.083 nan 4.420 nan 0.000 0.276 58 P C -0.411 176.930 177.300 0.069 0.000 1.252 58 P CA -0.154 63.009 63.100 0.106 0.000 0.802 58 P CB 0.442 32.233 31.700 0.153 0.000 1.035 59 E N 0.794 121.019 120.200 0.042 0.000 2.209 59 E HA -0.204 4.216 4.350 0.117 0.000 0.196 59 E C 1.506 178.115 176.600 0.015 0.000 0.993 59 E CA 2.219 58.631 56.400 0.020 0.000 0.819 59 E CB -1.479 28.225 29.700 0.008 0.000 0.745 59 E HN 0.372 nan 8.360 nan 0.000 0.477 60 S N -0.073 115.636 115.700 0.016 0.000 2.469 60 S HA 0.057 4.597 4.470 0.117 0.000 0.238 60 S C 2.038 176.624 174.600 -0.023 0.000 0.998 60 S CA 0.683 58.873 58.200 -0.015 0.000 0.957 60 S CB -0.343 62.836 63.200 -0.036 0.000 0.764 60 S HN 0.492 nan 8.310 nan 0.000 0.514 61 A N 1.053 123.889 122.820 0.026 0.000 2.169 61 A HA 0.423 4.813 4.320 0.117 0.000 0.212 61 A C 0.896 178.499 177.584 0.032 0.000 1.153 61 A CA -0.016 52.050 52.037 0.049 0.000 0.756 61 A CB -0.393 18.711 19.000 0.173 0.000 0.813 61 A HN 0.379 nan 8.150 nan 0.000 0.471 62 V N 2.392 122.316 119.914 0.017 0.000 2.493 62 V HA -0.001 4.189 4.120 0.117 0.000 0.292 62 V C 0.186 176.279 176.094 -0.001 0.000 1.016 62 V CA 0.232 62.536 62.300 0.007 0.000 1.097 62 V CB -0.604 31.218 31.823 -0.001 0.000 0.947 62 V HN 0.721 nan 8.190 nan 0.000 0.479 63 N N 3.798 122.498 118.700 0.000 0.000 2.721 63 N HA -0.230 4.580 4.740 0.117 0.000 0.249 63 N C 0.153 175.659 175.510 -0.007 0.000 1.072 63 N CA 1.326 54.374 53.050 -0.004 0.000 0.710 63 N CB -1.151 37.332 38.487 -0.007 0.000 0.993 63 N HN 0.962 nan 8.380 nan 0.000 0.547 64 N N -0.154 118.543 118.700 -0.005 0.000 2.716 64 N HA 0.089 4.899 4.740 0.117 0.000 0.245 64 N C 0.328 175.830 175.510 -0.014 0.000 1.495 64 N CA -0.192 52.846 53.050 -0.019 0.000 0.759 64 N CB 0.581 39.045 38.487 -0.039 0.000 1.261 64 N HN 0.109 nan 8.380 nan 0.000 0.515 65 E N 0.318 120.519 120.200 0.001 0.000 2.204 65 E HA -0.100 4.319 4.350 0.117 0.000 0.195 65 E C 1.611 178.218 176.600 0.012 0.000 0.990 65 E CA 0.863 57.275 56.400 0.019 0.000 0.821 65 E CB 0.122 29.833 29.700 0.018 0.000 0.750 65 E HN 0.531 nan 8.360 nan 0.000 0.477 66 G N 0.843 109.635 108.800 -0.014 0.000 3.262 66 G HA2 -0.050 3.980 3.960 0.117 0.000 0.228 66 G HA3 -0.050 3.980 3.960 0.117 0.000 0.228 66 G C 1.225 176.080 174.900 -0.076 0.000 1.197 66 G CA -0.257 44.830 45.100 -0.023 0.000 0.819 66 G HN 0.097 nan 8.290 nan 0.000 0.531 67 L N -0.312 120.817 121.223 -0.157 0.000 2.051 67 L HA -0.003 4.407 4.340 0.117 0.000 0.214 67 L C 1.799 178.366 176.870 -0.505 0.000 1.076 67 L CA 1.735 56.349 54.840 -0.378 0.000 0.758 67 L CB -0.450 41.265 42.059 -0.574 0.000 0.890 67 L HN 0.271 nan 8.230 nan 0.000 0.433 68 F N -0.661 119.228 119.950 -0.102 0.000 2.692 68 F HA 0.157 4.753 4.527 0.115 0.000 0.303 68 F C 0.931 176.698 175.800 -0.054 0.000 1.114 68 F CA -0.782 57.159 58.000 -0.099 0.000 1.361 68 F CB -0.625 38.282 39.000 -0.155 0.000 1.063 68 F HN 0.051 nan 8.300 nan 0.000 0.550 69 N N 0.642 119.369 118.700 0.045 0.000 2.441 69 N HA 0.202 5.012 4.740 0.117 0.000 0.251 69 N C 1.344 176.877 175.510 0.039 0.000 1.242 69 N CA 1.232 54.303 53.050 0.036 0.000 0.898 69 N CB 0.744 39.236 38.487 0.007 0.000 1.100 69 N HN 0.369 nan 8.380 nan 0.000 0.443 70 G N -0.406 108.421 108.800 0.045 0.000 2.205 70 G HA2 -0.295 3.735 3.960 0.117 0.000 0.261 70 G HA3 -0.295 3.735 3.960 0.117 0.000 0.261 70 G C 0.367 175.315 174.900 0.080 0.000 0.980 70 G CA 0.948 46.077 45.100 0.048 0.000 0.632 70 G HN 0.913 nan 8.290 nan 0.000 0.533 71 T N -1.938 112.689 114.554 0.121 0.000 2.937 71 T HA 0.622 5.042 4.350 0.117 0.000 0.283 71 T C 1.358 176.193 174.700 0.226 0.000 1.012 71 T CA 0.025 62.244 62.100 0.199 0.000 0.997 71 T CB 1.362 70.406 68.868 0.294 0.000 1.136 71 T HN 1.100 nan 8.240 nan 0.000 0.551 72 F N 0.014 119.972 119.950 0.014 0.000 2.408 72 F HA 0.215 4.811 4.527 0.116 0.000 0.300 72 F C 1.142 176.922 175.800 -0.034 0.000 1.090 72 F CA 0.142 58.137 58.000 -0.009 0.000 1.427 72 F CB -0.155 38.837 39.000 -0.013 0.000 1.070 72 F HN 0.292 nan 8.300 nan 0.000 0.549 73 V N 1.496 121.175 119.914 -0.392 0.000 3.121 73 V HA 0.065 4.255 4.120 0.117 0.000 0.344 73 V C 0.422 176.387 176.094 -0.215 0.000 1.390 73 V CA -0.343 61.646 62.300 -0.518 0.000 1.177 73 V CB -0.703 30.587 31.823 -0.888 0.000 1.163 73 V HN 0.377 nan 8.190 nan 0.000 0.484 74 E N 0.617 120.786 120.200 -0.052 0.000 2.652 74 E HA 0.182 4.602 4.350 0.117 0.000 0.255 74 E C 1.390 177.972 176.600 -0.030 0.000 0.952 74 E CA 1.070 57.474 56.400 0.007 0.000 0.947 74 E CB 0.134 29.851 29.700 0.028 0.000 0.912 74 E HN 0.512 nan 8.360 nan 0.000 0.489 75 G N 3.870 112.663 108.800 -0.012 0.000 2.234 75 G HA2 -0.365 3.665 3.960 0.117 0.000 0.260 75 G HA3 -0.365 3.665 3.960 0.117 0.000 0.260 75 G C 0.813 175.686 174.900 -0.046 0.000 0.987 75 G CA 0.644 45.731 45.100 -0.022 0.000 0.625 75 G HN 0.640 nan 8.290 nan 0.000 0.532 76 Q N -0.624 119.119 119.800 -0.095 0.000 2.396 76 Q HA 0.461 4.871 4.340 0.117 0.000 0.209 76 Q C 0.645 176.569 176.000 -0.126 0.000 0.906 76 Q CA 0.613 56.344 55.803 -0.120 0.000 0.927 76 Q CB 0.882 29.504 28.738 -0.193 0.000 1.069 76 Q HN 0.641 nan 8.270 nan 0.000 0.523 77 I N 1.230 121.715 120.570 -0.141 0.000 2.534 77 I HA 0.261 4.501 4.170 0.117 0.000 0.286 77 I C -1.563 174.585 176.117 0.051 0.000 1.094 77 I CA -0.765 60.461 61.300 -0.125 0.000 1.055 77 I CB 1.880 39.607 38.000 -0.454 0.000 1.225 77 I HN -0.093 nan 8.210 nan 0.000 0.435 78 L N 8.506 129.784 121.223 0.092 0.000 2.388 78 L HA 0.485 4.895 4.340 0.117 0.000 0.267 78 L C -2.399 174.563 176.870 0.153 0.000 0.995 78 L CA -1.397 53.514 54.840 0.118 0.000 0.864 78 L CB 1.293 43.387 42.059 0.059 0.000 1.216 78 L HN 0.266 nan 8.230 nan 0.000 0.430 79 P HA 0.134 nan 4.420 nan 0.000 0.271 79 P C -0.862 176.507 177.300 0.114 0.000 1.218 79 P CA -0.361 62.887 63.100 0.246 0.000 0.780 79 P CB 0.828 32.746 31.700 0.363 0.000 0.901 80 K N 3.313 123.754 120.400 0.068 0.000 2.540 80 K HA 0.432 4.822 4.320 0.117 0.000 0.218 80 K C -0.405 176.197 176.600 0.003 0.000 1.017 80 K CA -0.164 56.137 56.287 0.023 0.000 1.029 80 K CB 1.078 33.579 32.500 0.001 0.000 1.348 80 K HN 0.595 nan 8.250 nan 0.000 0.508 81 M N 1.872 121.479 119.600 0.012 0.000 2.263 81 M HA 0.246 4.796 4.480 0.117 0.000 0.295 81 M C -0.457 175.840 176.300 -0.005 0.000 1.028 81 M CA -0.340 54.959 55.300 -0.001 0.000 0.921 81 M CB 2.015 34.625 32.600 0.016 0.000 1.601 81 M HN 0.504 nan 8.290 nan 0.000 0.440 82 T N -0.423 114.122 114.554 -0.015 0.000 2.937 82 T HA 0.376 4.796 4.350 0.117 0.000 0.283 82 T C 0.680 175.370 174.700 -0.016 0.000 1.012 82 T CA -0.429 61.663 62.100 -0.014 0.000 0.997 82 T CB 1.472 70.330 68.868 -0.017 0.000 1.136 82 T HN 0.765 nan 8.240 nan 0.000 0.551 83 E N 0.465 120.655 120.200 -0.015 0.000 2.160 83 E HA -0.211 4.208 4.350 0.117 0.000 0.195 83 E C 1.980 178.567 176.600 -0.022 0.000 0.991 83 E CA 2.027 58.417 56.400 -0.017 0.000 0.810 83 E CB -0.322 29.368 29.700 -0.016 0.000 0.742 83 E HN 0.841 nan 8.360 nan 0.000 0.466 84 E N -0.310 119.876 120.200 -0.023 0.000 2.268 84 E HA -0.195 4.225 4.350 0.117 0.000 0.195 84 E C 0.624 177.202 176.600 -0.036 0.000 0.995 84 E CA 1.280 57.663 56.400 -0.029 0.000 0.836 84 E CB -0.121 29.562 29.700 -0.027 0.000 0.763 84 E HN 0.274 nan 8.360 nan 0.000 0.491 85 D N 1.039 121.418 120.400 -0.035 0.000 2.339 85 D HA 0.059 4.769 4.640 0.117 0.000 0.217 85 D C 0.035 176.314 176.300 -0.036 0.000 1.050 85 D CA 0.045 54.019 54.000 -0.044 0.000 0.856 85 D CB 0.024 40.794 40.800 -0.049 0.000 0.922 85 D HN 0.132 nan 8.370 nan 0.000 0.518 86 R N 0.802 121.286 120.500 -0.027 0.000 2.522 86 R HA 0.027 4.437 4.340 0.117 0.000 0.284 86 R C 1.400 177.691 176.300 -0.015 0.000 1.032 86 R CA -0.349 55.739 56.100 -0.019 0.000 1.049 86 R CB 0.843 31.130 30.300 -0.022 0.000 0.956 86 R HN -0.048 nan 8.270 nan 0.000 0.422 87 I N 4.172 124.747 120.570 0.009 0.000 2.264 87 I HA -0.261 3.979 4.170 0.117 0.000 0.248 87 I C 1.680 177.813 176.117 0.027 0.000 1.111 87 I CA 1.505 62.833 61.300 0.047 0.000 1.382 87 I CB 0.135 38.226 38.000 0.151 0.000 1.060 87 I HN 0.506 nan 8.210 nan 0.000 0.418 88 V N 0.672 120.567 119.914 -0.031 0.000 2.515 88 V HA -0.274 3.916 4.120 0.117 0.000 0.250 88 V C 2.066 178.138 176.094 -0.036 0.000 1.058 88 V CA 2.300 64.564 62.300 -0.060 0.000 1.064 88 V CB -1.122 30.633 31.823 -0.114 0.000 0.675 88 V HN 0.511 nan 8.190 nan 0.000 0.461 89 N N 0.079 118.757 118.700 -0.037 0.000 2.171 89 N HA -0.054 4.756 4.740 0.117 0.000 0.184 89 N C 1.856 177.338 175.510 -0.047 0.000 1.021 89 N CA 1.191 54.218 53.050 -0.039 0.000 0.854 89 N CB -0.164 38.302 38.487 -0.036 0.000 0.994 89 N HN 0.379 nan 8.380 nan 0.000 0.426 90 I N 1.307 121.847 120.570 -0.049 0.000 2.151 90 I HA -0.307 3.933 4.170 0.117 0.000 0.243 90 I C 2.092 178.153 176.117 -0.093 0.000 1.080 90 I CA 1.235 62.486 61.300 -0.083 0.000 1.339 90 I CB -0.339 37.616 38.000 -0.076 0.000 1.039 90 I HN 0.172 nan 8.210 nan 0.000 0.409 91 L N 0.331 121.539 121.223 -0.026 0.000 2.046 91 L HA -0.234 4.176 4.340 0.117 0.000 0.208 91 L C 2.632 179.503 176.870 0.001 0.000 1.077 91 L CA 1.293 56.149 54.840 0.026 0.000 0.747 91 L CB -0.487 41.639 42.059 0.112 0.000 0.896 91 L HN 0.178 nan 8.230 nan 0.000 0.432 92 K N 0.566 120.955 120.400 -0.018 0.000 2.057 92 K HA -0.150 4.240 4.320 0.117 0.000 0.207 92 K C 2.141 178.703 176.600 -0.063 0.000 1.049 92 K CA 1.444 57.712 56.287 -0.032 0.000 0.931 92 K CB -0.090 32.392 32.500 -0.030 0.000 0.714 92 K HN 0.106 nan 8.250 nan 0.000 0.440 93 R N -0.420 120.033 120.500 -0.078 0.000 2.120 93 R HA -0.057 4.352 4.340 0.117 0.000 0.234 93 R C 2.093 178.317 176.300 -0.126 0.000 1.123 93 R CA 1.376 57.424 56.100 -0.087 0.000 0.975 93 R CB -0.319 29.927 30.300 -0.090 0.000 0.866 93 R HN 0.042 nan 8.270 nan 0.000 0.446 94 V N -0.615 119.170 119.914 -0.215 0.000 2.719 94 V HA 0.026 4.216 4.120 0.117 0.000 0.252 94 V C 1.354 177.318 176.094 -0.217 0.000 1.065 94 V CA 1.584 63.708 62.300 -0.293 0.000 1.086 94 V CB 0.206 31.759 31.823 -0.451 0.000 0.700 94 V HN 0.712 nan 8.190 nan 0.000 0.467 95 G N -1.488 107.172 108.800 -0.234 0.000 2.157 95 G HA2 -0.152 3.878 3.960 0.117 0.000 0.114 95 G HA3 -0.152 3.878 3.960 0.117 0.000 0.114 95 G C -0.392 174.211 174.900 -0.494 0.000 1.041 95 G CA -0.482 44.413 45.100 -0.342 0.000 0.714 95 G HN 0.410 nan 8.290 nan 0.000 0.492 96 Y N -0.048 120.234 120.300 -0.029 0.000 2.576 96 Y HA 0.658 5.273 4.550 0.108 0.000 0.346 96 Y C 0.377 176.273 175.900 -0.006 0.000 1.018 96 Y CA -1.071 57.024 58.100 -0.008 0.000 1.050 96 Y CB 1.613 40.076 38.460 0.004 0.000 1.280 96 Y HN 0.129 nan 8.280 nan 0.000 0.474 97 E N 2.225 122.541 120.200 0.192 0.000 2.222 97 E HA 0.258 4.678 4.350 0.117 0.000 0.267 97 E C -2.102 174.565 176.600 0.112 0.000 0.963 97 E CA -2.085 54.374 56.400 0.098 0.000 0.837 97 E CB 1.628 31.357 29.700 0.047 0.000 1.183 97 E HN 0.320 nan 8.360 nan 0.000 0.403 98 P HA -0.194 nan 4.420 nan 0.000 0.216 98 P C 0.320 177.712 177.300 0.153 0.000 1.153 98 P CA 1.299 64.472 63.100 0.120 0.000 0.858 98 P CB 0.211 31.777 31.700 -0.222 0.000 0.789 99 D N -1.405 119.034 120.400 0.065 0.000 2.348 99 D HA -0.092 4.618 4.640 0.117 0.000 0.216 99 D C 1.150 177.471 176.300 0.036 0.000 0.970 99 D CA 0.770 54.797 54.000 0.045 0.000 0.889 99 D CB -0.579 40.232 40.800 0.018 0.000 0.912 99 D HN 0.198 nan 8.370 nan 0.000 0.524 100 D N -0.085 120.349 120.400 0.058 0.000 2.317 100 D HA -0.004 4.706 4.640 0.117 0.000 0.211 100 D C 0.822 177.094 176.300 -0.046 0.000 0.966 100 D CA 0.180 54.209 54.000 0.048 0.000 0.876 100 D CB 0.404 41.308 40.800 0.173 0.000 0.927 100 D HN 0.253 nan 8.370 nan 0.000 0.519 101 L N 0.955 122.142 121.223 -0.060 0.000 2.417 101 L HA 0.076 4.486 4.340 0.117 0.000 0.268 101 L C 1.562 178.340 176.870 -0.154 0.000 1.158 101 L CA -0.542 54.211 54.840 -0.144 0.000 0.819 101 L CB 1.156 43.141 42.059 -0.123 0.000 1.112 101 L HN -0.105 nan 8.230 nan 0.000 0.458 102 L N 3.014 124.113 121.223 -0.206 0.000 2.068 102 L HA 0.064 4.474 4.340 0.117 0.000 0.204 102 L C -0.402 176.143 176.870 -0.542 0.000 1.076 102 L CA 1.652 56.277 54.840 -0.358 0.000 0.753 102 L CB 0.052 41.921 42.059 -0.317 0.000 0.910 102 L HN 0.387 nan 8.230 nan 0.000 0.439 103 Y N -1.257 118.996 120.300 -0.078 0.000 2.562 103 Y HA 0.522 5.138 4.550 0.110 0.000 0.345 103 Y C -0.407 175.403 175.900 -0.150 0.000 1.045 103 Y CA -1.728 56.322 58.100 -0.084 0.000 1.028 103 Y CB 1.277 39.710 38.460 -0.046 0.000 1.297 103 Y HN -0.323 nan 8.280 nan 0.000 0.463 104 I N 3.715 124.291 120.570 0.010 0.000 2.412 104 I HA 0.406 4.646 4.170 0.117 0.000 0.296 104 I C -0.335 175.756 176.117 -0.044 0.000 0.987 104 I CA -1.010 60.206 61.300 -0.139 0.000 1.180 104 I CB 1.218 39.032 38.000 -0.309 0.000 1.340 104 I HN 0.497 nan 8.210 nan 0.000 0.455 105 I N 4.284 124.826 120.570 -0.046 0.000 2.362 105 I HA 0.227 4.467 4.170 0.117 0.000 0.289 105 I C 0.103 176.221 176.117 0.001 0.000 0.994 105 I CA -0.231 61.053 61.300 -0.026 0.000 1.158 105 I CB 1.504 39.489 38.000 -0.024 0.000 1.315 105 I HN 0.455 nan 8.210 nan 0.000 0.451 106 S N 3.548 119.261 115.700 0.022 0.000 2.410 106 S HA 0.083 4.623 4.470 0.117 0.000 0.304 106 S C 1.225 175.859 174.600 0.057 0.000 1.095 106 S CA -0.617 57.624 58.200 0.067 0.000 1.089 106 S CB 1.304 64.564 63.200 0.102 0.000 0.968 106 S HN 0.839 nan 8.310 nan 0.000 0.480 107 S N 2.438 118.189 115.700 0.084 0.000 2.370 107 S HA -0.128 4.412 4.470 0.117 0.000 0.226 107 S C 0.716 175.328 174.600 0.020 0.000 1.033 107 S CA 1.067 59.266 58.200 -0.003 0.000 1.011 107 S CB -0.526 62.710 63.200 0.061 0.000 0.852 107 S HN 0.932 nan 8.310 nan 0.000 0.457 108 H N -1.527 117.501 119.070 -0.070 0.000 2.887 108 H HA 0.392 5.015 4.556 0.113 0.000 0.290 108 H C -0.840 174.566 175.328 0.131 0.000 1.429 108 H CA -1.084 54.959 56.048 -0.009 0.000 1.137 108 H CB 0.232 29.971 29.762 -0.039 0.000 1.824 108 H HN 0.142 nan 8.280 nan 0.000 0.520 109 L N 0.725 122.067 121.223 0.200 0.000 2.872 109 L HA 0.246 4.656 4.340 0.117 0.000 0.245 109 L C 0.557 177.722 176.870 0.492 0.000 1.211 109 L CA -0.249 54.768 54.840 0.294 0.000 1.013 109 L CB -0.568 41.616 42.059 0.210 0.000 1.326 109 L HN 0.431 nan 8.230 nan 0.000 0.525 110 H N -0.317 118.877 119.070 0.206 0.000 2.913 110 H HA -0.097 4.528 4.556 0.116 0.000 0.365 110 H C 1.226 176.725 175.328 0.285 0.000 1.155 110 H CA 0.108 56.293 56.048 0.229 0.000 1.417 110 H CB 0.815 30.727 29.762 0.249 0.000 1.386 110 H HN 0.255 nan 8.280 nan 0.000 0.614 111 F N 1.023 121.161 119.950 0.313 0.000 2.293 111 F HA -0.150 4.451 4.527 0.123 0.000 0.300 111 F C 1.628 177.549 175.800 0.202 0.000 1.086 111 F CA 0.715 58.869 58.000 0.257 0.000 1.375 111 F CB 0.011 39.190 39.000 0.299 0.000 1.045 111 F HN 0.499 nan 8.300 nan 0.000 0.516 112 D N -1.264 118.730 120.400 -0.677 0.000 2.340 112 D HA -0.115 4.594 4.640 0.117 0.000 0.220 112 D C 1.174 177.157 176.300 -0.527 0.000 1.039 112 D CA 0.661 54.214 54.000 -0.744 0.000 0.866 112 D CB -0.853 39.562 40.800 -0.641 0.000 0.913 112 D HN 0.540 nan 8.370 nan 0.000 0.523 113 H N -0.504 118.514 119.070 -0.086 0.000 3.091 113 H HA 0.424 5.047 4.556 0.112 0.000 0.249 113 H C 0.909 176.244 175.328 0.012 0.000 0.985 113 H CA 0.627 56.658 56.048 -0.028 0.000 1.177 113 H CB 1.146 30.832 29.762 -0.127 0.000 1.456 113 H HN 0.254 nan 8.280 nan 0.000 0.467 114 A N 0.542 123.450 122.820 0.148 0.000 2.585 114 A HA 0.328 4.717 4.320 0.117 0.000 0.266 114 A C 2.134 179.815 177.584 0.161 0.000 1.178 114 A CA 0.566 52.701 52.037 0.163 0.000 0.966 114 A CB -0.108 19.011 19.000 0.198 0.000 1.170 114 A HN 0.291 nan 8.150 nan 0.000 0.558 115 G N 0.228 109.103 108.800 0.125 0.000 2.470 115 G HA2 0.060 4.090 3.960 0.117 0.000 0.220 115 G HA3 0.060 4.090 3.960 0.117 0.000 0.220 115 G C 1.201 176.173 174.900 0.121 0.000 1.121 115 G CA 1.233 46.414 45.100 0.137 0.000 0.766 115 G HN 0.715 nan 8.290 nan 0.000 0.553 116 G N 0.015 108.891 108.800 0.126 0.000 3.141 116 G HA2 0.025 4.055 3.960 0.117 0.000 0.218 116 G HA3 0.025 4.055 3.960 0.117 0.000 0.218 116 G C 1.325 176.380 174.900 0.258 0.000 1.170 116 G CA 0.061 45.258 45.100 0.162 0.000 0.769 116 G HN 0.256 nan 8.290 nan 0.000 0.546 117 N N 1.487 120.329 118.700 0.237 0.000 2.223 117 N HA -0.089 4.721 4.740 0.117 0.000 0.185 117 N C 2.356 178.011 175.510 0.242 0.000 1.016 117 N CA 1.239 54.460 53.050 0.285 0.000 0.863 117 N CB -0.397 38.211 38.487 0.202 0.000 0.983 117 N HN 0.281 nan 8.380 nan 0.000 0.429 118 G N 0.039 108.916 108.800 0.128 0.000 2.498 118 G HA2 -0.136 3.894 3.960 0.117 0.000 0.219 118 G HA3 -0.136 3.894 3.960 0.117 0.000 0.219 118 G C 1.471 176.350 174.900 -0.035 0.000 1.119 118 G CA 0.843 45.974 45.100 0.051 0.000 0.766 118 G HN 0.423 nan 8.290 nan 0.000 0.552 119 A N 0.002 122.740 122.820 -0.138 0.000 2.121 119 A HA 0.308 4.698 4.320 0.117 0.000 0.218 119 A C 0.455 177.666 177.584 -0.622 0.000 1.154 119 A CA 0.221 51.995 52.037 -0.438 0.000 0.679 119 A CB -0.232 18.360 19.000 -0.679 0.000 0.795 119 A HN 0.237 nan 8.150 nan 0.000 0.458 120 F N 0.396 120.331 119.950 -0.025 0.000 2.291 120 F HA 0.301 4.901 4.527 0.122 0.000 0.368 120 F C 1.425 177.192 175.800 -0.055 0.000 1.085 120 F CA 0.116 58.093 58.000 -0.038 0.000 1.165 120 F CB 1.043 40.020 39.000 -0.038 0.000 1.429 120 F HN 0.103 nan 8.300 nan 0.000 0.503 121 T N -3.146 111.427 114.554 0.033 0.000 3.022 121 T HA 0.103 4.523 4.350 0.117 0.000 0.250 121 T C 1.076 175.781 174.700 0.009 0.000 1.060 121 T CA 0.238 62.342 62.100 0.007 0.000 1.013 121 T CB 0.073 68.935 68.868 -0.010 0.000 0.982 121 T HN 0.322 nan 8.240 nan 0.000 0.508 122 N N 0.884 119.600 118.700 0.026 0.000 2.460 122 N HA 0.098 4.907 4.740 0.117 0.000 0.193 122 N C 0.060 175.581 175.510 0.018 0.000 1.080 122 N CA 0.329 53.388 53.050 0.015 0.000 0.869 122 N CB 0.373 38.865 38.487 0.009 0.000 1.201 122 N HN 0.302 nan 8.380 nan 0.000 0.457 123 T N 4.127 118.711 114.554 0.049 0.000 2.916 123 T HA 0.177 4.597 4.350 0.117 0.000 0.303 123 T C -2.502 172.210 174.700 0.021 0.000 1.025 123 T CA -0.697 61.418 62.100 0.025 0.000 1.142 123 T CB 1.213 70.116 68.868 0.059 0.000 0.947 123 T HN 0.029 nan 8.240 nan 0.000 0.544 124 P HA 0.265 nan 4.420 nan 0.000 0.271 124 P C -0.574 176.786 177.300 0.100 0.000 1.216 124 P CA -0.131 63.029 63.100 0.099 0.000 0.771 124 P CB 0.302 32.141 31.700 0.232 0.000 0.864 125 I N 4.239 124.821 120.570 0.020 0.000 2.354 125 I HA 0.312 4.552 4.170 0.117 0.000 0.286 125 I C 0.302 176.442 176.117 0.040 0.000 1.007 125 I CA -0.646 60.660 61.300 0.010 0.000 1.167 125 I CB 0.796 38.774 38.000 -0.036 0.000 1.320 125 I HN 0.130 nan 8.210 nan 0.000 0.458 126 I N 7.235 127.794 120.570 -0.017 0.000 2.337 126 I HA 0.316 4.556 4.170 0.117 0.000 0.291 126 I C -0.241 175.838 176.117 -0.063 0.000 1.046 126 I CA -0.201 61.036 61.300 -0.106 0.000 1.324 126 I CB 1.235 39.109 38.000 -0.209 0.000 1.409 126 I HN 0.293 nan 8.210 nan 0.000 0.494 127 V N 6.534 126.405 119.914 -0.072 0.000 2.932 127 V HA 0.309 4.498 4.120 0.117 0.000 0.307 127 V C -0.597 175.446 176.094 -0.085 0.000 1.147 127 V CA -0.628 61.655 62.300 -0.027 0.000 0.951 127 V CB 2.391 34.255 31.823 0.069 0.000 1.031 127 V HN 0.605 nan 8.190 nan 0.000 0.426 128 Q N 3.475 123.250 119.800 -0.042 0.000 2.364 128 Q HA 0.192 4.602 4.340 0.117 0.000 0.267 128 Q C 1.023 176.997 176.000 -0.044 0.000 0.999 128 Q CA 0.200 55.970 55.803 -0.055 0.000 0.886 128 Q CB 0.868 29.641 28.738 0.057 0.000 1.243 128 Q HN 0.778 nan 8.270 nan 0.000 0.415 129 R N 1.437 121.883 120.500 -0.089 0.000 2.091 129 R HA -0.171 4.239 4.340 0.117 0.000 0.238 129 R C 1.857 178.169 176.300 0.019 0.000 1.136 129 R CA 2.238 58.310 56.100 -0.047 0.000 0.959 129 R CB -0.112 30.140 30.300 -0.079 0.000 0.856 129 R HN 0.834 nan 8.270 nan 0.000 0.437 130 T N -1.908 112.657 114.554 0.018 0.000 2.915 130 T HA -0.112 4.308 4.350 0.117 0.000 0.269 130 T C 1.642 176.348 174.700 0.009 0.000 1.071 130 T CA 1.301 63.427 62.100 0.043 0.000 1.132 130 T CB -0.098 68.841 68.868 0.117 0.000 0.878 130 T HN 0.282 nan 8.240 nan 0.000 0.479 131 E N 0.482 120.696 120.200 0.023 0.000 2.046 131 E HA -0.052 4.368 4.350 0.117 0.000 0.190 131 E C 1.831 178.351 176.600 -0.132 0.000 0.982 131 E CA 0.728 57.106 56.400 -0.036 0.000 0.800 131 E CB -0.625 29.097 29.700 0.036 0.000 0.756 131 E HN 0.633 nan 8.360 nan 0.000 0.449 132 Y N 1.451 121.627 120.300 -0.206 0.000 2.128 132 Y HA -0.208 4.411 4.550 0.116 0.000 0.284 132 Y C 1.868 177.601 175.900 -0.278 0.000 1.154 132 Y CA 2.378 60.307 58.100 -0.284 0.000 1.149 132 Y CB -0.099 38.183 38.460 -0.296 0.000 0.976 132 Y HN 0.116 nan 8.280 nan 0.000 0.505 133 E N -0.192 119.950 120.200 -0.095 0.000 2.106 133 E HA -0.180 4.240 4.350 0.117 0.000 0.192 133 E C 2.357 178.866 176.600 -0.152 0.000 0.984 133 E CA 0.878 57.221 56.400 -0.096 0.000 0.806 133 E CB -0.322 29.412 29.700 0.057 0.000 0.750 133 E HN 0.582 nan 8.360 nan 0.000 0.458 134 A N 1.455 124.153 122.820 -0.204 0.000 1.902 134 A HA -0.115 4.275 4.320 0.117 0.000 0.217 134 A C 2.376 179.678 177.584 -0.469 0.000 1.181 134 A CA 1.705 53.599 52.037 -0.239 0.000 0.623 134 A CB -0.599 18.257 19.000 -0.240 0.000 0.818 134 A HN 0.294 nan 8.150 nan 0.000 0.443 135 A N -0.626 121.686 122.820 -0.847 0.000 2.014 135 A HA 0.096 4.486 4.320 0.117 0.000 0.218 135 A C 2.121 179.401 177.584 -0.506 0.000 1.163 135 A CA 1.149 52.617 52.037 -0.947 0.000 0.652 135 A CB -0.481 17.992 19.000 -0.879 0.000 0.808 135 A HN 0.462 nan 8.150 nan 0.000 0.449 136 L N -1.733 119.122 121.223 -0.613 0.000 2.046 136 L HA -0.199 4.211 4.340 0.117 0.000 0.208 136 L C 2.194 178.705 176.870 -0.598 0.000 1.077 136 L CA 1.709 56.125 54.840 -0.708 0.000 0.747 136 L CB -0.355 41.085 42.059 -1.033 0.000 0.896 136 L HN 0.574 nan 8.230 nan 0.000 0.432 137 H N -2.327 116.640 119.070 -0.171 0.000 2.885 137 H HA 0.226 4.852 4.556 0.117 0.000 0.260 137 H C 0.180 175.487 175.328 -0.034 0.000 0.985 137 H CA -0.320 55.675 56.048 -0.087 0.000 1.210 137 H CB 0.591 30.308 29.762 -0.075 0.000 1.466 137 H HN 0.069 nan 8.280 nan 0.000 0.493 138 R N 1.316 121.866 120.500 0.082 0.000 2.255 138 R HA 0.137 4.547 4.340 0.117 0.000 0.326 138 R C 0.172 176.553 176.300 0.134 0.000 0.986 138 R CA -0.157 56.021 56.100 0.131 0.000 0.847 138 R CB 1.286 31.716 30.300 0.217 0.000 1.111 138 R HN 0.417 nan 8.270 nan 0.000 0.452 139 E N 1.673 121.908 120.200 0.058 0.000 2.409 139 E HA -0.172 4.247 4.350 0.117 0.000 0.198 139 E C 0.598 177.203 176.600 0.008 0.000 1.024 139 E CA 0.846 57.260 56.400 0.023 0.000 0.861 139 E CB 0.256 29.936 29.700 -0.033 0.000 0.788 139 E HN 0.511 nan 8.360 nan 0.000 0.521 140 E N 0.009 120.201 120.200 -0.014 0.000 2.204 140 E HA -0.112 4.308 4.350 0.117 0.000 0.195 140 E C -0.236 176.386 176.600 0.037 0.000 0.990 140 E CA 0.776 57.136 56.400 -0.067 0.000 0.821 140 E CB -0.151 29.500 29.700 -0.081 0.000 0.750 140 E HN 0.284 nan 8.360 nan 0.000 0.477 141 Y N 0.297 120.650 120.300 0.088 0.000 2.309 141 Y HA 0.147 4.766 4.550 0.115 0.000 0.327 141 Y C 0.800 176.775 175.900 0.126 0.000 1.172 141 Y CA -0.415 57.767 58.100 0.136 0.000 1.280 141 Y CB 0.516 39.033 38.460 0.094 0.000 1.234 141 Y HN -0.123 nan 8.280 nan 0.000 0.512 142 M N 3.456 123.244 119.600 0.313 0.000 2.238 142 M HA 0.063 4.613 4.480 0.117 0.000 0.347 142 M C 1.136 177.551 176.300 0.192 0.000 1.173 142 M CA -0.389 55.052 55.300 0.234 0.000 1.147 142 M CB 0.800 33.556 32.600 0.260 0.000 1.547 142 M HN 0.633 nan 8.290 nan 0.000 0.455 143 K N 1.986 122.459 120.400 0.122 0.000 2.147 143 K HA -0.144 4.246 4.320 0.117 0.000 0.205 143 K C 1.429 178.085 176.600 0.094 0.000 1.049 143 K CA 1.568 57.904 56.287 0.081 0.000 0.936 143 K CB -0.267 32.262 32.500 0.048 0.000 0.722 143 K HN 0.617 nan 8.250 nan 0.000 0.446 144 E N -0.119 120.150 120.200 0.116 0.000 2.267 144 E HA -0.143 4.277 4.350 0.117 0.000 0.197 144 E C 1.522 178.215 176.600 0.155 0.000 0.998 144 E CA 1.005 57.479 56.400 0.123 0.000 0.830 144 E CB -0.230 29.550 29.700 0.133 0.000 0.751 144 E HN 0.220 nan 8.360 nan 0.000 0.491 145 C N -0.152 119.261 119.300 0.188 0.000 2.697 145 C HA 0.316 4.846 4.460 0.117 0.000 0.267 145 C C 0.986 176.083 174.990 0.178 0.000 1.278 145 C CA -0.476 58.672 59.018 0.216 0.000 1.708 145 C CB -0.455 27.464 27.740 0.298 0.000 1.860 145 C HN 0.281 nan 8.230 nan 0.000 0.589 146 I N 0.378 121.023 120.570 0.124 0.000 2.944 146 I HA 0.363 4.603 4.170 0.117 0.000 0.330 146 I C -0.159 176.004 176.117 0.077 0.000 1.482 146 I CA -0.373 60.957 61.300 0.050 0.000 0.880 146 I CB -0.285 37.633 38.000 -0.137 0.000 1.728 146 I HN 0.045 nan 8.210 nan 0.000 0.561 147 L N 3.844 125.161 121.223 0.156 0.000 2.485 147 L HA 0.207 4.616 4.340 0.117 0.000 0.275 147 L C -0.801 176.143 176.870 0.124 0.000 1.207 147 L CA -0.725 54.175 54.840 0.099 0.000 0.855 147 L CB 0.207 42.320 42.059 0.090 0.000 1.114 147 L HN 0.209 nan 8.230 nan 0.000 0.485 148 P HA -0.098 nan 4.420 nan 0.000 0.222 148 P C 0.618 177.807 177.300 -0.185 0.000 1.153 148 P CA 1.394 64.360 63.100 -0.223 0.000 0.798 148 P CB 0.175 31.504 31.700 -0.618 0.000 0.796 149 H N -1.459 117.704 119.070 0.154 0.000 2.528 149 H HA 0.287 4.913 4.556 0.116 0.000 0.282 149 H C 0.766 176.105 175.328 0.018 0.000 1.097 149 H CA -0.617 55.487 56.048 0.094 0.000 1.121 149 H CB -0.113 29.683 29.762 0.056 0.000 1.590 149 H HN 0.012 nan 8.280 nan 0.000 0.553 150 L N 0.763 121.979 121.223 -0.011 0.000 2.472 150 L HA 0.026 4.436 4.340 0.117 0.000 0.260 150 L C 1.033 177.722 176.870 -0.302 0.000 1.209 150 L CA 0.085 54.773 54.840 -0.252 0.000 0.817 150 L CB 0.515 42.240 42.059 -0.557 0.000 1.106 150 L HN 0.417 nan 8.230 nan 0.000 0.479 151 N N 0.557 119.111 118.700 -0.243 0.000 3.050 151 N HA 0.074 4.884 4.740 0.117 0.000 0.289 151 N C -1.044 174.378 175.510 -0.147 0.000 1.209 151 N CA -0.419 52.559 53.050 -0.120 0.000 1.154 151 N CB 0.079 38.538 38.487 -0.045 0.000 1.444 151 N HN 0.303 nan 8.380 nan 0.000 0.529 152 Y N 1.312 121.607 120.300 -0.007 0.000 2.411 152 Y HA 0.030 4.649 4.550 0.115 0.000 0.333 152 Y C 0.831 176.671 175.900 -0.100 0.000 1.186 152 Y CA 0.036 58.093 58.100 -0.071 0.000 1.381 152 Y CB 0.709 39.067 38.460 -0.171 0.000 1.273 152 Y HN 0.200 nan 8.280 nan 0.000 0.546 153 K N 4.651 125.082 120.400 0.051 0.000 2.484 153 K HA 0.328 4.718 4.320 0.117 0.000 0.226 153 K C -1.314 175.199 176.600 -0.145 0.000 1.031 153 K CA -0.395 55.863 56.287 -0.049 0.000 1.026 153 K CB 0.043 32.517 32.500 -0.043 0.000 1.412 153 K HN 0.516 nan 8.250 nan 0.000 0.492 154 I N 6.292 126.751 120.570 -0.185 0.000 2.496 154 I HA 0.177 4.417 4.170 0.117 0.000 0.285 154 I C 0.613 176.571 176.117 -0.264 0.000 1.080 154 I CA -0.318 60.830 61.300 -0.253 0.000 1.404 154 I CB 0.244 38.048 38.000 -0.326 0.000 1.403 154 I HN 0.568 nan 8.210 nan 0.000 0.539 155 I N 2.991 123.382 120.570 -0.298 0.000 3.002 155 I HA 0.702 4.942 4.170 0.117 0.000 0.310 155 I C -0.952 175.012 176.117 -0.255 0.000 1.087 155 I CA -0.913 60.177 61.300 -0.350 0.000 1.017 155 I CB 2.410 40.029 38.000 -0.636 0.000 1.226 155 I HN 0.342 nan 8.210 nan 0.000 0.443 156 E N 2.381 122.446 120.200 -0.225 0.000 2.279 156 E HA 0.646 5.065 4.350 0.117 0.000 0.252 156 E C 0.014 176.455 176.600 -0.265 0.000 0.894 156 E CA 0.022 56.271 56.400 -0.251 0.000 0.785 156 E CB 1.582 31.175 29.700 -0.178 0.000 1.237 156 E HN 1.162 nan 8.360 nan 0.000 0.418 157 G N 3.045 111.574 108.800 -0.451 0.000 2.527 157 G HA2 -0.222 3.808 3.960 0.117 0.000 0.227 157 G HA3 -0.222 3.808 3.960 0.117 0.000 0.227 157 G C -0.813 174.049 174.900 -0.064 0.000 1.291 157 G CA -0.725 44.169 45.100 -0.344 0.000 0.904 157 G HN 0.486 nan 8.290 nan 0.000 0.577 158 D N -0.126 120.296 120.400 0.036 0.000 2.382 158 D HA 0.591 5.300 4.640 0.117 0.000 0.240 158 D C -0.215 176.169 176.300 0.141 0.000 1.146 158 D CA 0.924 54.979 54.000 0.092 0.000 0.897 158 D CB 0.997 41.835 40.800 0.063 0.000 1.197 158 D HN 0.654 nan 8.370 nan 0.000 0.432 159 Y N -0.108 120.172 120.300 -0.032 0.000 2.480 159 Y HA 0.162 4.779 4.550 0.113 0.000 0.329 159 Y C -1.205 174.667 175.900 -0.046 0.000 1.127 159 Y CA -0.861 57.207 58.100 -0.052 0.000 1.037 159 Y CB 1.463 39.877 38.460 -0.077 0.000 1.320 159 Y HN 0.304 nan 8.280 nan 0.000 0.446 160 E N 4.520 124.400 120.200 -0.533 0.000 2.115 160 E HA 0.432 4.852 4.350 0.117 0.000 0.282 160 E C -0.584 175.694 176.600 -0.536 0.000 0.987 160 E CA -0.320 55.851 56.400 -0.382 0.000 0.797 160 E CB 1.166 30.703 29.700 -0.271 0.000 1.086 160 E HN 0.676 nan 8.360 nan 0.000 0.397 161 V N 4.385 124.177 119.914 -0.204 0.000 2.273 161 V HA -0.057 4.133 4.120 0.117 0.000 0.242 161 V C 0.825 176.867 176.094 -0.088 0.000 1.035 161 V CA 1.365 63.586 62.300 -0.130 0.000 1.013 161 V CB -0.057 31.732 31.823 -0.056 0.000 0.652 161 V HN 0.664 nan 8.190 nan 0.000 0.452 162 V N -5.156 114.740 119.914 -0.029 0.000 3.159 162 V HA 0.619 4.808 4.120 0.117 0.000 0.308 162 V C -3.151 172.935 176.094 -0.014 0.000 1.190 162 V CA -2.848 59.458 62.300 0.009 0.000 1.037 162 V CB 1.487 33.350 31.823 0.068 0.000 1.060 162 V HN 0.076 nan 8.190 nan 0.000 0.437 163 P HA 0.355 nan 4.420 nan 0.000 0.264 163 P C 0.931 178.232 177.300 0.002 0.000 1.193 163 P CA 2.095 65.190 63.100 -0.007 0.000 0.763 163 P CB 0.637 32.334 31.700 -0.004 0.000 0.810 164 G N 1.561 110.367 108.800 0.010 0.000 2.195 164 G HA2 -0.186 3.844 3.960 0.117 0.000 0.246 164 G HA3 -0.186 3.844 3.960 0.117 0.000 0.246 164 G C -0.130 174.774 174.900 0.007 0.000 0.984 164 G CA -0.124 44.983 45.100 0.011 0.000 0.633 164 G HN 0.526 nan 8.290 nan 0.000 0.525 165 V N 2.437 122.357 119.914 0.009 0.000 2.357 165 V HA 0.537 4.727 4.120 0.117 0.000 0.281 165 V C -0.439 175.667 176.094 0.020 0.000 1.015 165 V CA -0.854 61.448 62.300 0.005 0.000 0.827 165 V CB 1.505 33.325 31.823 -0.004 0.000 1.018 165 V HN 0.330 nan 8.190 nan 0.000 0.432 166 Q N 4.450 124.292 119.800 0.070 0.000 2.312 166 Q HA 0.636 5.046 4.340 0.117 0.000 0.263 166 Q C -0.947 175.111 176.000 0.096 0.000 0.995 166 Q CA -0.547 55.304 55.803 0.081 0.000 0.853 166 Q CB 3.239 32.052 28.738 0.126 0.000 1.300 166 Q HN 0.602 nan 8.270 nan 0.000 0.448 167 L N 2.978 124.258 121.223 0.095 0.000 2.289 167 L HA 0.489 4.899 4.340 0.117 0.000 0.285 167 L C -0.306 176.630 176.870 0.110 0.000 1.049 167 L CA -0.541 54.358 54.840 0.099 0.000 0.804 167 L CB 0.803 42.927 42.059 0.108 0.000 1.195 167 L HN 0.328 nan 8.230 nan 0.000 0.428 168 L N 3.666 124.957 121.223 0.113 0.000 2.305 168 L HA 0.354 4.764 4.340 0.117 0.000 0.284 168 L C -0.609 176.368 176.870 0.178 0.000 1.013 168 L CA -0.591 54.326 54.840 0.128 0.000 0.819 168 L CB 1.423 43.548 42.059 0.110 0.000 1.227 168 L HN 0.473 nan 8.230 nan 0.000 0.417 169 Y N 3.295 123.624 120.300 0.049 0.000 2.605 169 Y HA 0.080 4.699 4.550 0.114 0.000 0.336 169 Y C 0.539 176.493 175.900 0.089 0.000 1.111 169 Y CA -0.077 58.055 58.100 0.053 0.000 1.422 169 Y CB 0.679 39.162 38.460 0.039 0.000 1.193 169 Y HN 0.615 nan 8.280 nan 0.000 0.526 170 T N 5.848 120.312 114.554 -0.151 0.000 3.658 170 T HA 0.321 4.741 4.350 0.117 0.000 0.245 170 T C -2.976 171.655 174.700 -0.115 0.000 1.292 170 T CA -1.740 60.324 62.100 -0.060 0.000 1.598 170 T CB 0.484 69.446 68.868 0.157 0.000 0.861 170 T HN 0.369 nan 8.240 nan 0.000 0.663 171 P HA 0.561 nan 4.420 nan 0.000 0.274 171 P C 0.910 178.160 177.300 -0.083 0.000 1.246 171 P CA 0.633 63.586 63.100 -0.246 0.000 0.795 171 P CB 1.209 32.663 31.700 -0.409 0.000 1.006 172 G N 0.504 109.305 108.800 0.002 0.000 3.736 172 G HA2 -0.228 3.802 3.960 0.117 0.000 0.196 172 G HA3 -0.228 3.802 3.960 0.117 0.000 0.196 172 G C 1.148 176.075 174.900 0.046 0.000 1.811 172 G CA 0.484 45.606 45.100 0.035 0.000 1.175 172 G HN 0.631 nan 8.290 nan 0.000 0.429 173 H N 2.120 121.112 119.070 -0.132 0.000 2.387 173 H HA 0.302 4.929 4.556 0.119 0.000 0.299 173 H C 1.498 176.864 175.328 0.064 0.000 1.090 173 H CA 2.770 58.742 56.048 -0.125 0.000 1.332 173 H CB 0.001 29.637 29.762 -0.210 0.000 1.386 173 H HN 0.795 nan 8.280 nan 0.000 0.516 174 S N -2.242 113.425 115.700 -0.055 0.000 2.627 174 S HA 0.347 4.887 4.470 0.117 0.000 0.283 174 S C -2.247 172.306 174.600 -0.078 0.000 1.127 174 S CA -1.235 56.920 58.200 -0.075 0.000 0.863 174 S CB 2.233 65.365 63.200 -0.114 0.000 1.121 174 S HN -0.071 nan 8.310 nan 0.000 0.479 175 P HA 0.121 nan 4.420 nan 0.000 0.218 175 P C 0.842 178.136 177.300 -0.010 0.000 1.148 175 P CA 1.501 64.461 63.100 -0.234 0.000 0.822 175 P CB -0.130 31.320 31.700 -0.417 0.000 0.784 176 G N -1.897 106.934 108.800 0.051 0.000 4.432 176 G HA2 0.009 4.039 3.960 0.117 0.000 0.294 176 G HA3 0.009 4.039 3.960 0.117 0.000 0.294 176 G C -0.293 174.706 174.900 0.165 0.000 1.141 176 G CA -0.053 45.163 45.100 0.193 0.000 0.895 176 G HN 0.211 nan 8.290 nan 0.000 0.548 177 H N 1.434 120.493 119.070 -0.018 0.000 2.897 177 H HA 0.182 4.807 4.556 0.115 0.000 0.347 177 H C -0.205 175.121 175.328 -0.003 0.000 1.068 177 H CA 0.810 56.828 56.048 -0.051 0.000 1.426 177 H CB 0.978 30.653 29.762 -0.145 0.000 1.410 177 H HN 0.469 nan 8.280 nan 0.000 0.597 178 Q N 2.938 122.434 119.800 -0.506 0.000 2.359 178 Q HA 0.517 4.927 4.340 0.117 0.000 0.274 178 Q C -1.315 174.526 176.000 -0.265 0.000 1.074 178 Q CA -1.153 54.549 55.803 -0.169 0.000 0.810 178 Q CB 1.951 30.688 28.738 -0.002 0.000 1.342 178 Q HN 0.414 nan 8.270 nan 0.000 0.427 179 S N 1.276 116.975 115.700 -0.001 0.000 2.745 179 S HA 0.712 5.251 4.470 0.117 0.000 0.292 179 S C -0.676 173.938 174.600 0.022 0.000 1.133 179 S CA -0.651 57.576 58.200 0.046 0.000 0.998 179 S CB 0.747 64.026 63.200 0.132 0.000 1.087 179 S HN 0.487 nan 8.310 nan 0.000 0.551 180 L N 1.189 122.406 121.223 -0.010 0.000 2.362 180 L HA 0.582 4.992 4.340 0.117 0.000 0.271 180 L C -1.164 175.731 176.870 0.042 0.000 1.002 180 L CA -0.219 54.612 54.840 -0.015 0.000 0.818 180 L CB 1.275 43.252 42.059 -0.137 0.000 1.298 180 L HN 0.621 nan 8.230 nan 0.000 0.420 181 F N 4.139 124.052 119.950 -0.061 0.000 2.445 181 F HA 0.697 5.314 4.527 0.148 0.000 0.348 181 F C -0.746 175.023 175.800 -0.051 0.000 1.125 181 F CA -0.404 57.567 58.000 -0.048 0.000 0.983 181 F CB 0.750 39.737 39.000 -0.022 0.000 1.198 181 F HN 0.230 nan 8.300 nan 0.000 0.436 182 I N 5.130 125.439 120.570 -0.434 0.000 2.474 182 I HA 0.345 4.585 4.170 0.117 0.000 0.294 182 I C -0.731 175.178 176.117 -0.347 0.000 1.005 182 I CA -0.846 60.291 61.300 -0.271 0.000 1.113 182 I CB 1.851 39.720 38.000 -0.218 0.000 1.289 182 I HN 0.374 nan 8.210 nan 0.000 0.436 183 E N 4.642 124.740 120.200 -0.170 0.000 2.113 183 E HA 0.316 4.736 4.350 0.117 0.000 0.273 183 E C -0.470 176.084 176.600 -0.077 0.000 0.924 183 E CA -0.294 56.034 56.400 -0.119 0.000 0.764 183 E CB 1.882 31.567 29.700 -0.026 0.000 1.104 183 E HN 0.683 nan 8.360 nan 0.000 0.406 184 T N -0.976 113.534 114.554 -0.073 0.000 2.945 184 T HA 0.256 4.676 4.350 0.117 0.000 0.286 184 T C 1.019 175.709 174.700 -0.017 0.000 1.025 184 T CA -0.755 61.322 62.100 -0.039 0.000 1.039 184 T CB 2.120 70.972 68.868 -0.026 0.000 1.068 184 T HN 0.421 nan 8.240 nan 0.000 0.497 185 E N 0.021 120.220 120.200 -0.001 0.000 2.106 185 E HA -0.170 4.250 4.350 0.117 0.000 0.192 185 E C 1.718 178.328 176.600 0.017 0.000 0.984 185 E CA 0.926 57.331 56.400 0.010 0.000 0.806 185 E CB 0.091 29.801 29.700 0.016 0.000 0.750 185 E HN 0.580 nan 8.360 nan 0.000 0.458 186 Q N -0.592 119.227 119.800 0.031 0.000 2.331 186 Q HA 0.063 4.473 4.340 0.117 0.000 0.203 186 Q C 1.463 177.459 176.000 -0.006 0.000 0.944 186 Q CA 0.763 56.576 55.803 0.016 0.000 0.892 186 Q CB 0.867 29.618 28.738 0.021 0.000 0.983 186 Q HN 0.113 nan 8.270 nan 0.000 0.482 187 S N -1.366 114.330 115.700 -0.007 0.000 2.649 187 S HA 0.394 4.934 4.470 0.117 0.000 0.246 187 S C 0.802 175.387 174.600 -0.024 0.000 1.057 187 S CA 0.235 58.426 58.200 -0.014 0.000 1.051 187 S CB 1.408 64.606 63.200 -0.003 0.000 1.018 187 S HN 0.529 nan 8.310 nan 0.000 0.569 188 G N 2.105 110.888 108.800 -0.030 0.000 2.512 188 G HA2 -0.236 3.794 3.960 0.117 0.000 0.254 188 G HA3 -0.236 3.794 3.960 0.117 0.000 0.254 188 G C -0.287 174.556 174.900 -0.094 0.000 1.199 188 G CA -0.276 44.800 45.100 -0.040 0.000 0.941 188 G HN 0.483 nan 8.290 nan 0.000 0.569 189 S N -0.256 115.377 115.700 -0.112 0.000 2.528 189 S HA 0.528 5.068 4.470 0.117 0.000 0.277 189 S C 0.132 174.546 174.600 -0.309 0.000 1.297 189 S CA -0.115 57.911 58.200 -0.291 0.000 1.052 189 S CB 1.505 64.630 63.200 -0.124 0.000 0.917 189 S HN 1.140 nan 8.310 nan 0.000 0.492 190 V N 4.427 124.054 119.914 -0.479 0.000 2.531 190 V HA 0.428 4.618 4.120 0.117 0.000 0.301 190 V C -0.681 175.181 176.094 -0.385 0.000 1.034 190 V CA -0.807 61.329 62.300 -0.273 0.000 0.865 190 V CB 1.664 33.416 31.823 -0.118 0.000 0.995 190 V HN 0.701 nan 8.190 nan 0.000 0.424 191 L N 6.551 127.656 121.223 -0.197 0.000 2.280 191 L HA 0.593 5.003 4.340 0.117 0.000 0.287 191 L C -0.676 176.115 176.870 -0.131 0.000 1.023 191 L CA 0.071 54.838 54.840 -0.121 0.000 0.819 191 L CB 1.078 43.114 42.059 -0.038 0.000 1.212 191 L HN 0.566 nan 8.230 nan 0.000 0.420 192 L N 5.545 126.668 121.223 -0.167 0.000 2.270 192 L HA 0.296 4.706 4.340 0.117 0.000 0.286 192 L C 1.433 178.223 176.870 -0.133 0.000 1.059 192 L CA -0.180 54.520 54.840 -0.235 0.000 0.839 192 L CB 1.019 42.760 42.059 -0.530 0.000 1.221 192 L HN 0.818 nan 8.230 nan 0.000 0.431 193 T N 0.195 114.682 114.554 -0.111 0.000 2.915 193 T HA -0.060 4.360 4.350 0.117 0.000 0.269 193 T C 1.358 176.145 174.700 0.145 0.000 1.071 193 T CA 0.183 62.295 62.100 0.019 0.000 1.132 193 T CB 0.095 68.988 68.868 0.041 0.000 0.878 193 T HN 0.382 nan 8.240 nan 0.000 0.479 194 I N 1.157 121.801 120.570 0.123 0.000 4.909 194 I HA -0.298 3.941 4.170 0.117 0.000 0.038 194 I C 0.352 176.614 176.117 0.242 0.000 0.635 194 I CA 1.542 62.995 61.300 0.254 0.000 0.200 194 I CB -1.796 36.386 38.000 0.305 0.000 0.319 194 I HN 0.278 nan 8.210 nan 0.000 0.150 195 D N 1.384 121.924 120.400 0.235 0.000 2.336 195 D HA 0.442 5.152 4.640 0.117 0.000 0.228 195 D C 1.518 177.559 176.300 -0.433 0.000 1.120 195 D CA 0.798 54.734 54.000 -0.107 0.000 0.839 195 D CB 0.154 40.770 40.800 -0.306 0.000 0.932 195 D HN 0.581 nan 8.370 nan 0.000 0.509 196 A N -0.407 122.209 122.820 -0.340 0.000 2.121 196 A HA 0.060 4.450 4.320 0.117 0.000 0.218 196 A C 0.896 178.559 177.584 0.132 0.000 1.154 196 A CA 0.589 52.575 52.037 -0.085 0.000 0.679 196 A CB 0.328 19.370 19.000 0.070 0.000 0.795 196 A HN 0.066 nan 8.150 nan 0.000 0.458 197 S N -1.977 113.714 115.700 -0.016 0.000 2.653 197 S HA 0.409 4.949 4.470 0.117 0.000 0.268 197 S C -0.265 174.218 174.600 -0.195 0.000 1.153 197 S CA -0.637 57.391 58.200 -0.286 0.000 1.036 197 S CB 0.541 63.813 63.200 0.119 0.000 1.103 197 S HN 0.252 nan 8.310 nan 0.000 0.466 198 Y N 2.340 122.227 120.300 -0.688 0.000 2.181 198 Y HA -0.027 4.592 4.550 0.115 0.000 0.288 198 Y C 1.993 177.861 175.900 -0.054 0.000 1.146 198 Y CA 1.234 59.219 58.100 -0.192 0.000 1.164 198 Y CB -0.371 38.017 38.460 -0.121 0.000 0.982 198 Y HN 0.683 nan 8.280 nan 0.000 0.515 199 T N -3.931 110.579 114.554 -0.073 0.000 2.901 199 T HA 0.297 4.716 4.350 0.117 0.000 0.293 199 T C 0.922 175.217 174.700 -0.676 0.000 1.084 199 T CA -0.884 61.112 62.100 -0.174 0.000 1.008 199 T CB 2.719 71.545 68.868 -0.071 0.000 1.170 199 T HN -0.019 nan 8.240 nan 0.000 0.509 200 K N 0.431 120.302 120.400 -0.881 0.000 2.103 200 K HA -0.201 4.189 4.320 0.117 0.000 0.207 200 K C 2.014 178.324 176.600 -0.483 0.000 1.048 200 K CA 2.178 57.784 56.287 -1.136 0.000 0.930 200 K CB -0.196 32.012 32.500 -0.487 0.000 0.716 200 K HN 0.848 nan 8.250 nan 0.000 0.444 201 E N -0.019 120.022 120.200 -0.265 0.000 2.204 201 E HA -0.186 4.234 4.350 0.117 0.000 0.194 201 E C 1.231 177.761 176.600 -0.117 0.000 0.989 201 E CA 1.481 57.798 56.400 -0.138 0.000 0.824 201 E CB -0.270 29.384 29.700 -0.077 0.000 0.756 201 E HN 0.439 nan 8.360 nan 0.000 0.477 202 N N -0.395 118.205 118.700 -0.166 0.000 2.223 202 N HA -0.111 4.699 4.740 0.117 0.000 0.185 202 N C 1.426 176.916 175.510 -0.033 0.000 1.016 202 N CA 1.354 54.332 53.050 -0.121 0.000 0.863 202 N CB -0.179 38.070 38.487 -0.397 0.000 0.983 202 N HN 0.195 nan 8.380 nan 0.000 0.429 203 F N 1.510 121.318 119.950 -0.236 0.000 2.164 203 F HA 0.112 4.717 4.527 0.130 0.000 0.287 203 F C 2.221 177.987 175.800 -0.056 0.000 1.086 203 F CA 0.851 58.792 58.000 -0.097 0.000 1.249 203 F CB 0.077 39.041 39.000 -0.060 0.000 1.059 203 F HN -0.098 nan 8.300 nan 0.000 0.490 204 E N -0.217 119.996 120.200 0.021 0.000 2.077 204 E HA -0.201 4.219 4.350 0.117 0.000 0.193 204 E C 0.926 177.472 176.600 -0.088 0.000 0.989 204 E CA 1.510 57.889 56.400 -0.035 0.000 0.800 204 E CB -0.076 29.648 29.700 0.040 0.000 0.746 204 E HN 0.444 nan 8.360 nan 0.000 0.452 205 D N -0.438 119.921 120.400 -0.069 0.000 2.398 205 D HA 0.038 4.748 4.640 0.117 0.000 0.210 205 D C -0.435 175.837 176.300 -0.048 0.000 1.094 205 D CA 0.116 54.084 54.000 -0.053 0.000 0.839 205 D CB 0.505 41.282 40.800 -0.037 0.000 0.963 205 D HN 0.091 nan 8.370 nan 0.000 0.506 206 E N 0.013 120.180 120.200 -0.056 0.000 2.476 206 E HA -0.152 4.268 4.350 0.117 0.000 0.251 206 E C -0.460 176.149 176.600 0.014 0.000 1.130 206 E CA -0.074 56.311 56.400 -0.026 0.000 0.736 206 E CB -1.451 28.219 29.700 -0.050 0.000 1.298 206 E HN 0.063 nan 8.360 nan 0.000 0.400 207 V N 1.143 121.069 119.914 0.020 0.000 2.521 207 V HA 0.104 4.294 4.120 0.117 0.000 0.286 207 V C -1.556 174.611 176.094 0.121 0.000 1.034 207 V CA -0.817 61.508 62.300 0.041 0.000 1.045 207 V CB 0.439 32.274 31.823 0.019 0.000 0.974 207 V HN 0.070 nan 8.190 nan 0.000 0.480 208 P HA 0.373 nan 4.420 nan 0.000 0.272 208 P C -0.833 176.582 177.300 0.191 0.000 1.223 208 P CA 0.036 63.196 63.100 0.101 0.000 0.784 208 P CB 0.448 32.147 31.700 -0.002 0.000 0.923 209 F N -1.501 118.402 119.950 -0.078 0.000 2.745 209 F HA 0.792 5.391 4.527 0.119 0.000 0.316 209 F C -0.957 174.776 175.800 -0.112 0.000 1.155 209 F CA -1.963 55.969 58.000 -0.112 0.000 0.937 209 F CB 0.503 39.366 39.000 -0.228 0.000 1.361 209 F HN 0.301 nan 8.300 nan 0.000 0.472 210 A N 0.856 123.658 122.820 -0.031 0.000 2.540 210 A HA 0.578 4.968 4.320 0.117 0.000 0.239 210 A C 0.333 177.834 177.584 -0.138 0.000 1.061 210 A CA 0.883 52.907 52.037 -0.022 0.000 0.758 210 A CB -0.985 18.141 19.000 0.211 0.000 0.991 210 A HN 2.020 nan 8.150 nan 0.000 0.502 211 G N -0.041 108.674 108.800 -0.142 0.000 2.368 211 G HA2 0.389 4.419 3.960 0.117 0.000 0.293 211 G HA3 0.389 4.419 3.960 0.117 0.000 0.293 211 G C -0.033 174.841 174.900 -0.043 0.000 1.467 211 G CA -0.034 44.986 45.100 -0.134 0.000 0.804 211 G HN 0.940 nan 8.290 nan 0.000 0.535 212 F N 0.351 120.221 119.950 -0.134 0.000 2.146 212 F HA 0.195 4.792 4.527 0.117 0.000 0.298 212 F C 0.642 176.406 175.800 -0.060 0.000 1.096 212 F CA 1.879 59.845 58.000 -0.057 0.000 1.275 212 F CB 0.572 39.569 39.000 -0.005 0.000 1.008 212 F HN 0.338 nan 8.300 nan 0.000 0.480 213 D N -0.582 119.813 120.400 -0.008 0.000 2.330 213 D HA 0.246 4.956 4.640 0.117 0.000 0.249 213 D C -2.270 173.971 176.300 -0.098 0.000 1.306 213 D CA -2.267 51.656 54.000 -0.128 0.000 0.956 213 D CB 1.422 42.215 40.800 -0.012 0.000 1.261 213 D HN -0.093 nan 8.370 nan 0.000 0.544 214 P HA -0.120 nan 4.420 nan 0.000 0.218 214 P C 1.135 178.371 177.300 -0.107 0.000 1.148 214 P CA 0.862 63.864 63.100 -0.164 0.000 0.822 214 P CB 0.472 32.078 31.700 -0.157 0.000 0.784 215 E N -0.414 119.738 120.200 -0.080 0.000 2.072 215 E HA -0.140 4.280 4.350 0.117 0.000 0.191 215 E C 1.895 178.474 176.600 -0.036 0.000 0.985 215 E CA 0.688 57.057 56.400 -0.052 0.000 0.801 215 E CB -0.524 29.149 29.700 -0.045 0.000 0.750 215 E HN 0.137 nan 8.360 nan 0.000 0.452 216 L N 0.313 121.520 121.223 -0.027 0.000 2.156 216 L HA -0.071 4.339 4.340 0.117 0.000 0.208 216 L C 2.466 179.324 176.870 -0.020 0.000 1.095 216 L CA 1.074 55.909 54.840 -0.009 0.000 0.770 216 L CB -0.400 41.672 42.059 0.022 0.000 0.914 216 L HN 0.250 nan 8.230 nan 0.000 0.439 217 A N -0.051 122.744 122.820 -0.041 0.000 1.908 217 A HA -0.267 4.123 4.320 0.117 0.000 0.218 217 A C 2.112 179.701 177.584 0.008 0.000 1.181 217 A CA 1.784 53.798 52.037 -0.038 0.000 0.627 217 A CB -0.677 18.228 19.000 -0.159 0.000 0.818 217 A HN 0.423 nan 8.150 nan 0.000 0.445 218 L N 0.872 122.088 121.223 -0.013 0.000 2.056 218 L HA -0.134 4.276 4.340 0.117 0.000 0.207 218 L C 2.740 179.609 176.870 -0.001 0.000 1.078 218 L CA 2.859 57.700 54.840 0.000 0.000 0.749 218 L CB -0.761 41.287 42.059 -0.018 0.000 0.901 218 L HN 0.500 nan 8.230 nan 0.000 0.433 219 S N -2.088 113.609 115.700 -0.005 0.000 2.399 219 S HA -0.160 4.380 4.470 0.117 0.000 0.231 219 S C 2.003 176.610 174.600 0.010 0.000 1.022 219 S CA 1.331 59.530 58.200 -0.001 0.000 0.983 219 S CB -0.862 62.338 63.200 0.000 0.000 0.803 219 S HN 0.489 nan 8.310 nan 0.000 0.480 220 S N 1.853 117.562 115.700 0.015 0.000 2.383 220 S HA 0.147 4.687 4.470 0.117 0.000 0.227 220 S C 1.731 176.380 174.600 0.082 0.000 1.026 220 S CA 1.139 59.360 58.200 0.035 0.000 0.981 220 S CB -0.505 62.706 63.200 0.019 0.000 0.818 220 S HN 0.518 nan 8.310 nan 0.000 0.472 221 I N 1.486 122.106 120.570 0.084 0.000 2.163 221 I HA -0.213 4.027 4.170 0.117 0.000 0.243 221 I C 2.329 178.440 176.117 -0.011 0.000 1.085 221 I CA 1.044 62.391 61.300 0.079 0.000 1.347 221 I CB -0.221 37.793 38.000 0.023 0.000 1.044 221 I HN 0.115 nan 8.210 nan 0.000 0.408 222 K N 0.476 120.860 120.400 -0.026 0.000 2.103 222 K HA -0.202 4.188 4.320 0.117 0.000 0.207 222 K C 2.105 178.707 176.600 0.004 0.000 1.048 222 K CA 1.281 57.546 56.287 -0.036 0.000 0.930 222 K CB -0.552 31.931 32.500 -0.028 0.000 0.716 222 K HN 0.343 nan 8.250 nan 0.000 0.444 223 R N 0.967 121.487 120.500 0.033 0.000 2.075 223 R HA -0.022 4.388 4.340 0.117 0.000 0.232 223 R C 2.397 178.745 176.300 0.079 0.000 1.126 223 R CA 0.875 57.004 56.100 0.047 0.000 0.963 223 R CB -0.197 30.133 30.300 0.050 0.000 0.858 223 R HN 0.095 nan 8.270 nan 0.000 0.435 224 L N 0.702 122.009 121.223 0.139 0.000 2.083 224 L HA -0.170 4.240 4.340 0.117 0.000 0.209 224 L C 2.420 179.447 176.870 0.261 0.000 1.083 224 L CA 1.463 56.442 54.840 0.232 0.000 0.752 224 L CB -0.317 41.982 42.059 0.399 0.000 0.899 224 L HN 0.203 nan 8.230 nan 0.000 0.433 225 K N -0.373 120.124 120.400 0.162 0.000 2.147 225 K HA -0.154 4.236 4.320 0.117 0.000 0.205 225 K C 2.019 178.669 176.600 0.083 0.000 1.049 225 K CA 0.920 57.268 56.287 0.102 0.000 0.936 225 K CB 0.001 32.452 32.500 -0.082 0.000 0.722 225 K HN 0.250 nan 8.250 nan 0.000 0.446 226 E N 0.601 120.833 120.200 0.053 0.000 2.077 226 E HA -0.139 4.281 4.350 0.117 0.000 0.193 226 E C 2.180 178.801 176.600 0.034 0.000 0.989 226 E CA 0.894 57.314 56.400 0.033 0.000 0.800 226 E CB -0.315 29.395 29.700 0.016 0.000 0.746 226 E HN 0.059 nan 8.360 nan 0.000 0.452 227 V N 1.182 121.120 119.914 0.041 0.000 2.343 227 V HA -0.215 3.974 4.120 0.117 0.000 0.247 227 V C 2.592 178.720 176.094 0.058 0.000 1.051 227 V CA 1.344 63.645 62.300 0.002 0.000 1.036 227 V CB -0.563 31.245 31.823 -0.025 0.000 0.654 227 V HN 0.060 nan 8.190 nan 0.000 0.451 228 V N -0.287 119.707 119.914 0.132 0.000 2.407 228 V HA -0.277 3.913 4.120 0.117 0.000 0.248 228 V C 2.435 178.596 176.094 0.112 0.000 1.055 228 V CA 1.999 64.395 62.300 0.161 0.000 1.049 228 V CB -0.704 31.264 31.823 0.242 0.000 0.662 228 V HN 0.550 nan 8.190 nan 0.000 0.455 229 K N -0.174 120.277 120.400 0.085 0.000 2.097 229 K HA -0.182 4.208 4.320 0.117 0.000 0.206 229 K C 2.215 178.841 176.600 0.044 0.000 1.049 229 K CA 1.381 57.702 56.287 0.057 0.000 0.933 229 K CB -0.151 32.373 32.500 0.039 0.000 0.717 229 K HN 0.415 nan 8.250 nan 0.000 0.442 230 K N 0.220 120.641 120.400 0.034 0.000 2.137 230 K HA -0.022 4.368 4.320 0.117 0.000 0.202 230 K C 1.653 178.276 176.600 0.038 0.000 1.052 230 K CA 0.782 57.080 56.287 0.019 0.000 0.961 230 K CB 0.374 32.867 32.500 -0.012 0.000 0.741 230 K HN 0.061 nan 8.250 nan 0.000 0.452 231 E N 0.417 120.659 120.200 0.071 0.000 2.431 231 E HA 0.024 4.444 4.350 0.117 0.000 0.200 231 E C -0.378 176.307 176.600 0.142 0.000 0.995 231 E CA 0.197 56.680 56.400 0.138 0.000 0.915 231 E CB 0.546 30.410 29.700 0.273 0.000 0.930 231 E HN -0.017 nan 8.360 nan 0.000 0.496 232 K N 1.449 121.917 120.400 0.112 0.000 3.451 232 K HA -0.146 4.244 4.320 0.117 0.000 0.273 232 K C -2.494 174.145 176.600 0.065 0.000 0.944 232 K CA 0.510 56.845 56.287 0.080 0.000 0.734 232 K CB -1.443 31.089 32.500 0.053 0.000 1.437 232 K HN 0.279 nan 8.250 nan 0.000 0.454 233 P HA 0.203 nan 4.420 nan 0.000 0.278 233 P C 0.182 177.442 177.300 -0.066 0.000 1.266 233 P CA -0.650 62.452 63.100 0.004 0.000 0.807 233 P CB 0.674 32.388 31.700 0.024 0.000 1.094 234 I N 0.698 121.204 120.570 -0.107 0.000 2.556 234 I HA 0.201 4.441 4.170 0.117 0.000 0.284 234 I C 0.553 176.489 176.117 -0.301 0.000 1.114 234 I CA 0.056 61.238 61.300 -0.197 0.000 1.418 234 I CB -0.369 37.552 38.000 -0.131 0.000 1.394 234 I HN 0.095 nan 8.210 nan 0.000 0.552 235 I N 6.168 126.419 120.570 -0.531 0.000 2.433 235 I HA 0.410 4.650 4.170 0.117 0.000 0.292 235 I C -0.818 174.655 176.117 -1.073 0.000 1.001 235 I CA -0.374 60.524 61.300 -0.671 0.000 1.119 235 I CB 1.439 39.015 38.000 -0.707 0.000 1.289 235 I HN 0.345 nan 8.210 nan 0.000 0.438 236 F N 5.207 124.738 119.950 -0.698 0.000 2.493 236 F HA 0.553 5.242 4.527 0.269 0.000 0.329 236 F C -0.237 175.155 175.800 -0.680 0.000 1.126 236 F CA -0.533 57.127 58.000 -0.568 0.000 0.937 236 F CB 1.351 40.262 39.000 -0.147 0.000 1.146 236 F HN 0.162 nan 8.300 nan 0.000 0.442 237 F N 0.322 120.331 119.950 0.099 0.000 2.411 237 F HA 0.515 5.124 4.527 0.137 0.000 0.324 237 F C 1.464 177.347 175.800 0.138 0.000 1.086 237 F CA -0.584 57.452 58.000 0.060 0.000 1.028 237 F CB 0.690 39.706 39.000 0.027 0.000 1.284 237 F HN 0.569 nan 8.300 nan 0.000 0.501 238 G N -1.098 107.891 108.800 0.315 0.000 2.408 238 G HA2 -0.074 3.956 3.960 0.117 0.000 0.215 238 G HA3 -0.074 3.956 3.960 0.117 0.000 0.215 238 G C 0.341 175.274 174.900 0.055 0.000 1.156 238 G CA 0.544 45.751 45.100 0.178 0.000 0.793 238 G HN 0.573 nan 8.290 nan 0.000 0.535 239 H N -0.062 119.190 119.070 0.304 0.000 2.600 239 H HA 0.207 4.838 4.556 0.124 0.000 0.224 239 H C -1.543 173.879 175.328 0.157 0.000 1.413 239 H CA -0.682 55.457 56.048 0.152 0.000 1.401 239 H CB 0.782 30.421 29.762 -0.204 0.000 1.772 239 H HN 0.179 nan 8.280 nan 0.000 0.528 240 D N 2.678 123.297 120.400 0.364 0.000 2.461 240 D HA 0.124 4.834 4.640 0.117 0.000 0.240 240 D C 1.251 177.702 176.300 0.252 0.000 1.094 240 D CA -0.451 53.716 54.000 0.279 0.000 0.868 240 D CB 0.650 41.641 40.800 0.318 0.000 1.062 240 D HN 0.198 nan 8.370 nan 0.000 0.530 241 I N 2.376 123.053 120.570 0.178 0.000 2.361 241 I HA -0.174 4.066 4.170 0.117 0.000 0.251 241 I C 1.888 178.086 176.117 0.135 0.000 1.133 241 I CA 0.905 62.290 61.300 0.141 0.000 1.413 241 I CB -0.221 37.835 38.000 0.094 0.000 1.073 241 I HN 0.461 nan 8.210 nan 0.000 0.424 242 E N 0.322 120.596 120.200 0.124 0.000 2.047 242 E HA -0.244 4.176 4.350 0.117 0.000 0.191 242 E C 2.036 178.712 176.600 0.126 0.000 0.987 242 E CA 0.940 57.402 56.400 0.104 0.000 0.799 242 E CB -0.355 29.391 29.700 0.077 0.000 0.752 242 E HN 0.552 nan 8.360 nan 0.000 0.449 243 Q N 0.748 120.649 119.800 0.168 0.000 2.167 243 Q HA -0.161 4.249 4.340 0.117 0.000 0.202 243 Q C 2.081 178.209 176.000 0.213 0.000 0.970 243 Q CA 1.116 57.029 55.803 0.183 0.000 0.855 243 Q CB 0.051 28.939 28.738 0.251 0.000 0.911 243 Q HN 0.270 nan 8.270 nan 0.000 0.438 244 E N 0.510 120.877 120.200 0.278 0.000 2.209 244 E HA -0.225 4.195 4.350 0.117 0.000 0.196 244 E C 1.366 178.096 176.600 0.216 0.000 0.993 244 E CA 1.060 57.665 56.400 0.342 0.000 0.819 244 E CB 0.133 30.043 29.700 0.350 0.000 0.745 244 E HN 0.300 nan 8.360 nan 0.000 0.477 245 K N -0.083 120.406 120.400 0.149 0.000 2.280 245 K HA -0.076 4.314 4.320 0.117 0.000 0.202 245 K C 1.893 178.543 176.600 0.082 0.000 1.047 245 K CA 1.351 57.699 56.287 0.101 0.000 0.942 245 K CB 0.092 32.638 32.500 0.076 0.000 0.739 245 K HN 0.119 nan 8.250 nan 0.000 0.457 246 S N -0.944 114.805 115.700 0.082 0.000 2.603 246 S HA 0.141 4.681 4.470 0.117 0.000 0.232 246 S C 0.611 175.234 174.600 0.038 0.000 1.016 246 S CA -0.753 57.475 58.200 0.046 0.000 0.976 246 S CB -0.154 63.060 63.200 0.023 0.000 0.921 246 S HN 0.094 nan 8.310 nan 0.000 0.516 247 C N 3.253 122.593 119.300 0.066 0.000 2.644 247 C HA 0.428 4.958 4.460 0.117 0.000 0.417 247 C C 0.960 175.923 174.990 -0.045 0.000 1.304 247 C CA -0.601 58.403 59.018 -0.023 0.000 2.035 247 C CB -0.472 27.227 27.740 -0.070 0.000 2.673 247 C HN 0.519 nan 8.230 nan 0.000 0.602 248 R N 1.659 122.065 120.500 -0.157 0.000 2.234 248 R HA 0.514 4.924 4.340 0.117 0.000 0.324 248 R C -0.116 176.138 176.300 -0.077 0.000 1.054 248 R CA -0.178 55.858 56.100 -0.106 0.000 0.912 248 R CB 0.596 30.819 30.300 -0.127 0.000 1.030 248 R HN 0.714 nan 8.270 nan 0.000 0.455 249 V N 0.530 120.499 119.914 0.092 0.000 3.019 249 V HA 0.504 4.694 4.120 0.117 0.000 0.317 249 V C 0.002 176.272 176.094 0.293 0.000 1.094 249 V CA -1.326 61.133 62.300 0.264 0.000 1.000 249 V CB 1.295 33.331 31.823 0.356 0.000 1.060 249 V HN 0.638 nan 8.190 nan 0.000 0.443 250 F N 4.248 124.370 119.950 0.286 0.000 2.604 250 F HA 0.223 4.803 4.527 0.088 0.000 0.390 250 F C -0.878 175.021 175.800 0.164 0.000 1.053 250 F CA -0.568 57.585 58.000 0.255 0.000 1.256 250 F CB 0.763 39.842 39.000 0.132 0.000 0.996 250 F HN 0.577 nan 8.300 nan 0.000 0.564 251 P HA -0.006 nan 4.420 nan 0.000 0.255 251 P C -0.359 176.866 177.300 -0.126 0.000 1.248 251 P CA 0.332 62.894 63.100 -0.897 0.000 0.807 251 P CB 0.133 31.440 31.700 -0.654 0.000 1.150 252 E N 1.235 121.435 120.200 0.000 0.000 2.408 252 E HA 0.167 4.587 4.350 0.117 0.000 0.259 252 E C 0.058 176.747 176.600 0.148 0.000 1.110 252 E CA 0.081 56.486 56.400 0.008 0.000 0.929 252 E CB 0.179 29.848 29.700 -0.050 0.000 0.971 252 E HN 0.333 nan 8.360 nan 0.000 0.438 253 Y N -1.466 118.786 120.300 -0.079 0.000 2.625 253 Y HA 0.667 5.246 4.550 0.048 0.000 0.338 253 Y C -0.377 175.444 175.900 -0.133 0.000 1.123 253 Y CA -1.281 56.703 58.100 -0.193 0.000 1.046 253 Y CB 0.815 38.899 38.460 -0.626 0.000 1.299 253 Y HN 0.472 nan 8.280 nan 0.000 0.464 254 I N 0.000 120.609 120.570 0.066 0.000 2.984 254 I HA 0.000 4.240 4.170 0.117 0.000 0.288 254 I CA 0.000 61.307 61.300 0.012 0.000 1.566 254 I CB 0.000 38.001 38.000 0.001 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494