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 3juu_1_A DATA FIRST_RESID 23 DATA SEQUENCE EAPHFKPGED PRQPHQEWKL IENMSDEFEG KKIDEKKWQI SGQGWIGRAP DATA SEQUENCE GLFLAENISL NNGSLQITTT MLPEPIVKNN KTYTHGGGYV GSRNGMTYGY DATA SEQUENCE YECEMKANKT FMSSTFWLIN EGKDRLGcDK RTTELDIQES VGQITNDADW DATA SEQUENCE MKYFDQTMNS NTHSRNIPEG cEYEKGSSKG KAELGGKAYE DFHVYGVWWK DATA SEQUENCE SKDEIIFFLD GKMQSKVTPP ADFDIEMYLR MVVETYDWNP VPKDGGMTGS DATA SEQUENCE KEDRTTTYNW VRSWQLVD 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.688 176.600 0.147 0.000 1.382 23 E CA 0.000 56.484 56.400 0.141 0.000 0.976 23 E CB 0.000 29.735 29.700 0.057 0.000 0.812 24 A N 0.832 123.608 122.820 -0.074 0.000 2.609 24 A HA 0.746 5.057 4.320 -0.016 0.000 0.291 24 A C -2.991 173.969 177.584 -1.039 0.000 1.096 24 A CA -1.576 50.069 52.037 -0.653 0.000 0.684 24 A CB 1.096 19.889 19.000 -0.345 0.000 1.282 24 A HN -0.023 nan 8.150 nan 0.000 0.412 25 P HA 0.088 nan 4.420 nan 0.000 0.271 25 P C -0.613 176.054 177.300 -1.054 0.000 1.233 25 P CA 0.069 62.273 63.100 -1.493 0.000 0.789 25 P CB 0.181 30.446 31.700 -2.392 0.000 0.951 26 H N 2.315 120.903 119.070 -0.803 0.000 3.015 26 H HA 0.187 4.732 4.556 -0.018 0.000 0.268 26 H C -1.052 173.865 175.328 -0.686 0.000 1.113 26 H CA 0.118 55.877 56.048 -0.481 0.000 1.479 26 H CB -0.497 29.228 29.762 -0.062 0.000 1.493 26 H HN 0.180 nan 8.280 nan 0.000 0.486 27 F N 3.972 123.627 119.950 -0.491 0.000 2.556 27 F HA 0.267 4.785 4.527 -0.015 0.000 0.314 27 F C 0.222 175.804 175.800 -0.364 0.000 1.106 27 F CA -1.088 56.668 58.000 -0.407 0.000 0.911 27 F CB 1.353 40.120 39.000 -0.390 0.000 1.190 27 F HN 0.329 nan 8.300 nan 0.000 0.448 28 K N 2.092 122.462 120.400 -0.049 0.000 2.187 28 K HA 0.292 4.603 4.320 -0.016 0.000 0.247 28 K C -2.485 174.115 176.600 0.001 0.000 1.019 28 K CA -1.511 54.748 56.287 -0.047 0.000 0.893 28 K CB 0.116 32.624 32.500 0.014 0.000 1.025 28 K HN 0.235 nan 8.250 nan 0.000 0.500 29 P HA 0.054 nan 4.420 nan 0.000 0.267 29 P C 0.348 177.645 177.300 -0.004 0.000 1.205 29 P CA 0.605 63.700 63.100 -0.009 0.000 0.765 29 P CB 0.389 32.085 31.700 -0.007 0.000 0.828 30 G N 2.413 111.200 108.800 -0.022 0.000 2.143 30 G HA2 -0.214 3.737 3.960 -0.016 0.000 0.249 30 G HA3 -0.214 3.737 3.960 -0.016 0.000 0.249 30 G C 0.648 175.536 174.900 -0.019 0.000 0.981 30 G CA -0.179 44.907 45.100 -0.022 0.000 0.665 30 G HN 0.548 nan 8.290 nan 0.000 0.528 31 E N -0.211 119.971 120.200 -0.030 0.000 2.572 31 E HA 0.077 4.418 4.350 -0.016 0.000 0.220 31 E C 0.124 176.550 176.600 -0.291 0.000 0.945 31 E CA -0.249 56.150 56.400 -0.002 0.000 1.070 31 E CB 0.524 30.335 29.700 0.185 0.000 1.090 31 E HN 0.454 nan 8.360 nan 0.000 0.506 32 D N 3.092 123.195 120.400 -0.495 0.000 2.401 32 D HA 0.009 4.640 4.640 -0.016 0.000 0.254 32 D C -1.453 174.485 176.300 -0.604 0.000 1.192 32 D CA -1.462 51.949 54.000 -0.981 0.000 0.885 32 D CB 1.293 41.808 40.800 -0.475 0.000 1.147 32 D HN -0.063 nan 8.370 nan 0.000 0.478 33 P HA 0.028 nan 4.420 nan 0.000 0.255 33 P C 0.296 177.367 177.300 -0.381 0.000 1.248 33 P CA -0.063 62.825 63.100 -0.354 0.000 0.807 33 P CB 0.093 31.633 31.700 -0.268 0.000 1.150 34 R N 0.013 120.252 120.500 -0.434 0.000 2.679 34 R HA 0.220 4.550 4.340 -0.016 0.000 0.269 34 R C -0.113 176.018 176.300 -0.282 0.000 1.076 34 R CA -0.354 55.463 56.100 -0.472 0.000 1.160 34 R CB 0.199 30.090 30.300 -0.681 0.000 1.054 34 R HN -0.069 nan 8.270 nan 0.000 0.507 35 Q N 1.229 120.885 119.800 -0.240 0.000 2.230 35 Q HA 0.182 4.512 4.340 -0.016 0.000 0.248 35 Q C -1.593 174.276 176.000 -0.219 0.000 0.915 35 Q CA -2.319 53.377 55.803 -0.179 0.000 0.900 35 Q CB 1.380 30.047 28.738 -0.118 0.000 1.229 35 Q HN 0.525 nan 8.270 nan 0.000 0.439 36 P HA -0.153 nan 4.420 nan 0.000 0.218 36 P C 0.298 177.403 177.300 -0.325 0.000 1.146 36 P CA 1.479 64.395 63.100 -0.307 0.000 0.813 36 P CB 0.289 31.762 31.700 -0.378 0.000 0.778 37 H N -0.799 118.212 119.070 -0.098 0.000 2.537 37 H HA 0.300 4.845 4.556 -0.017 0.000 0.295 37 H C 0.685 175.942 175.328 -0.118 0.000 1.054 37 H CA 0.110 56.103 56.048 -0.091 0.000 1.156 37 H CB -0.079 29.643 29.762 -0.067 0.000 1.468 37 H HN 0.378 nan 8.280 nan 0.000 0.551 38 Q N 0.933 120.671 119.800 -0.102 0.000 2.351 38 Q HA 0.421 4.751 4.340 -0.016 0.000 0.273 38 Q C -0.130 175.716 176.000 -0.257 0.000 1.077 38 Q CA -0.840 54.846 55.803 -0.196 0.000 0.843 38 Q CB 2.704 31.260 28.738 -0.305 0.000 1.367 38 Q HN 0.446 nan 8.270 nan 0.000 0.449 39 E N -0.067 119.965 120.200 -0.280 0.000 2.393 39 E HA 0.422 4.762 4.350 -0.016 0.000 0.273 39 E C -1.463 174.956 176.600 -0.301 0.000 0.918 39 E CA -0.958 55.287 56.400 -0.259 0.000 0.773 39 E CB 1.236 30.889 29.700 -0.079 0.000 1.275 39 E HN 0.434 nan 8.360 nan 0.000 0.451 40 W N 1.560 122.819 121.300 -0.068 0.000 2.351 40 W HA 0.386 5.031 4.660 -0.025 0.000 0.311 40 W C 0.177 176.814 176.519 0.198 0.000 1.168 40 W CA -0.590 56.746 57.345 -0.015 0.000 1.200 40 W CB 1.452 30.725 29.460 -0.311 0.000 1.221 40 W HN 0.342 nan 8.180 nan 0.000 0.519 41 K N 4.036 124.761 120.400 0.542 0.000 2.358 41 K HA 0.380 4.691 4.320 -0.016 0.000 0.260 41 K C -0.895 175.928 176.600 0.372 0.000 0.956 41 K CA -1.050 55.478 56.287 0.401 0.000 0.834 41 K CB 1.136 33.754 32.500 0.196 0.000 1.102 41 K HN 0.471 nan 8.250 nan 0.000 0.431 42 L N 5.704 127.006 121.223 0.132 0.000 2.559 42 L HA 0.113 4.444 4.340 -0.016 0.000 0.274 42 L C -0.516 176.227 176.870 -0.211 0.000 1.205 42 L CA 0.742 55.346 54.840 -0.393 0.000 0.907 42 L CB 0.193 41.905 42.059 -0.579 0.000 1.153 42 L HN 0.581 nan 8.230 nan 0.000 0.490 43 I N 6.088 126.511 120.570 -0.246 0.000 2.281 43 I HA 0.095 4.256 4.170 -0.016 0.000 0.293 43 I C 1.066 177.078 176.117 -0.175 0.000 1.085 43 I CA -0.329 60.890 61.300 -0.135 0.000 1.257 43 I CB 0.542 38.500 38.000 -0.070 0.000 1.430 43 I HN 0.687 nan 8.210 nan 0.000 0.489 44 E N 4.228 124.338 120.200 -0.150 0.000 2.077 44 E HA -0.210 4.130 4.350 -0.016 0.000 0.193 44 E C 1.521 178.024 176.600 -0.163 0.000 0.989 44 E CA 1.365 57.670 56.400 -0.158 0.000 0.800 44 E CB -0.208 29.420 29.700 -0.119 0.000 0.746 44 E HN 0.752 nan 8.360 nan 0.000 0.452 45 N N 0.047 118.657 118.700 -0.150 0.000 2.521 45 N HA -0.098 4.632 4.740 -0.016 0.000 0.188 45 N C 1.077 176.423 175.510 -0.272 0.000 1.146 45 N CA 0.512 53.444 53.050 -0.197 0.000 0.893 45 N CB -0.163 38.233 38.487 -0.152 0.000 0.975 45 N HN 0.159 nan 8.380 nan 0.000 0.451 46 M N -0.808 118.677 119.600 -0.192 0.000 2.603 46 M HA 0.264 4.734 4.480 -0.016 0.000 0.380 46 M C -0.725 175.580 176.300 0.009 0.000 1.158 46 M CA -0.182 55.038 55.300 -0.134 0.000 0.921 46 M CB 0.683 33.309 32.600 0.043 0.000 1.417 46 M HN -0.075 nan 8.290 nan 0.000 0.523 47 S N 0.276 115.935 115.700 -0.068 0.000 2.548 47 S HA 0.651 5.112 4.470 -0.016 0.000 0.286 47 S C -1.161 173.424 174.600 -0.025 0.000 1.098 47 S CA -0.748 57.440 58.200 -0.020 0.000 0.930 47 S CB 2.538 65.608 63.200 -0.218 0.000 1.070 47 S HN 0.202 nan 8.310 nan 0.000 0.480 48 D N 0.383 120.735 120.400 -0.079 0.000 2.878 48 D HA 0.217 4.848 4.640 -0.016 0.000 0.211 48 D C -0.333 175.627 176.300 -0.566 0.000 1.271 48 D CA -0.324 53.462 54.000 -0.357 0.000 0.845 48 D CB 1.603 42.135 40.800 -0.446 0.000 1.679 48 D HN 0.356 nan 8.370 nan 0.000 0.536 49 E N 1.912 121.911 120.200 -0.335 0.000 2.447 49 E HA 0.072 4.412 4.350 -0.016 0.000 0.195 49 E C 0.201 176.801 176.600 0.000 0.000 1.028 49 E CA 0.020 56.357 56.400 -0.104 0.000 0.876 49 E CB 0.198 29.875 29.700 -0.039 0.000 0.885 49 E HN 0.508 nan 8.360 nan 0.000 0.500 50 F N 1.022 121.040 119.950 0.113 0.000 3.071 50 F HA -0.206 4.319 4.527 -0.004 0.000 0.295 50 F C 0.447 176.282 175.800 0.058 0.000 0.919 50 F CA 0.305 58.350 58.000 0.075 0.000 1.050 50 F CB -1.899 37.123 39.000 0.037 0.000 1.040 50 F HN -0.113 nan 8.300 nan 0.000 0.692 51 E N 0.581 120.873 120.200 0.153 0.000 2.349 51 E HA 0.655 4.995 4.350 -0.016 0.000 0.262 51 E C 1.036 177.698 176.600 0.104 0.000 1.088 51 E CA 0.749 57.212 56.400 0.106 0.000 0.899 51 E CB 1.304 31.038 29.700 0.057 0.000 1.044 51 E HN 0.533 nan 8.360 nan 0.000 0.420 52 G N 1.437 110.285 108.800 0.080 0.000 2.526 52 G HA2 -0.214 3.737 3.960 -0.016 0.000 0.250 52 G HA3 -0.214 3.737 3.960 -0.016 0.000 0.250 52 G C 0.121 175.063 174.900 0.070 0.000 1.289 52 G CA -0.005 45.137 45.100 0.070 0.000 0.947 52 G HN 0.446 nan 8.290 nan 0.000 0.517 53 K N -0.239 120.198 120.400 0.061 0.000 2.370 53 K HA 0.226 4.537 4.320 -0.016 0.000 0.194 53 K C 0.339 176.971 176.600 0.053 0.000 1.070 53 K CA 0.466 56.783 56.287 0.050 0.000 0.998 53 K CB 0.451 32.973 32.500 0.037 0.000 0.911 53 K HN 0.245 nan 8.250 nan 0.000 0.533 54 K N 1.273 121.714 120.400 0.068 0.000 2.482 54 K HA 0.286 4.597 4.320 -0.016 0.000 0.251 54 K C -0.875 175.791 176.600 0.109 0.000 0.936 54 K CA -0.616 55.713 56.287 0.070 0.000 0.791 54 K CB 2.719 35.255 32.500 0.060 0.000 1.213 54 K HN -0.009 nan 8.250 nan 0.000 0.428 55 I N 1.780 122.418 120.570 0.114 0.000 2.815 55 I HA -0.115 4.045 4.170 -0.016 0.000 0.291 55 I C 0.183 176.433 176.117 0.222 0.000 1.209 55 I CA 0.354 61.767 61.300 0.189 0.000 1.431 55 I CB 0.454 38.527 38.000 0.122 0.000 1.351 55 I HN 0.503 nan 8.210 nan 0.000 0.585 56 D N 6.772 127.366 120.400 0.322 0.000 2.344 56 D HA 0.028 4.658 4.640 -0.016 0.000 0.253 56 D C 0.493 176.943 176.300 0.250 0.000 1.255 56 D CA 0.252 54.396 54.000 0.241 0.000 0.894 56 D CB 0.665 41.588 40.800 0.206 0.000 1.067 56 D HN 0.534 nan 8.370 nan 0.000 0.492 57 E N 2.450 122.745 120.200 0.159 0.000 2.502 57 E HA -0.016 4.324 4.350 -0.016 0.000 0.194 57 E C 1.181 177.824 176.600 0.072 0.000 1.062 57 E CA 0.108 56.590 56.400 0.138 0.000 0.867 57 E CB 0.513 30.277 29.700 0.107 0.000 0.888 57 E HN 0.363 nan 8.360 nan 0.000 0.510 58 K N 0.529 120.948 120.400 0.033 0.000 2.305 58 K HA -0.032 4.279 4.320 -0.016 0.000 0.199 58 K C 1.769 178.316 176.600 -0.088 0.000 1.047 58 K CA 0.546 56.823 56.287 -0.017 0.000 0.976 58 K CB 0.267 32.752 32.500 -0.024 0.000 0.765 58 K HN 0.002 nan 8.250 nan 0.000 0.474 59 K N -0.749 119.556 120.400 -0.159 0.000 2.244 59 K HA 0.013 4.324 4.320 -0.016 0.000 0.200 59 K C -0.260 175.989 176.600 -0.585 0.000 1.052 59 K CA 0.266 56.265 56.287 -0.480 0.000 0.980 59 K CB 0.471 32.542 32.500 -0.715 0.000 0.838 59 K HN -0.059 nan 8.250 nan 0.000 0.481 60 W N 1.064 122.396 121.300 0.053 0.000 2.761 60 W HA 0.374 5.021 4.660 -0.021 0.000 0.340 60 W C -0.832 175.718 176.519 0.052 0.000 1.072 60 W CA -0.965 56.412 57.345 0.054 0.000 1.215 60 W CB 1.460 30.962 29.460 0.069 0.000 1.420 60 W HN -0.108 nan 8.180 nan 0.000 0.519 61 Q N 3.689 123.689 119.800 0.334 0.000 2.325 61 Q HA 0.401 4.732 4.340 -0.016 0.000 0.262 61 Q C 0.249 176.417 176.000 0.279 0.000 0.968 61 Q CA -0.260 55.688 55.803 0.242 0.000 0.877 61 Q CB 1.031 29.897 28.738 0.213 0.000 1.253 61 Q HN 0.785 nan 8.270 nan 0.000 0.448 62 I N 0.015 120.699 120.570 0.189 0.000 4.240 62 I HA 0.370 4.531 4.170 -0.016 0.000 0.331 62 I C -0.348 175.820 176.117 0.085 0.000 1.381 62 I CA -0.372 61.024 61.300 0.159 0.000 1.136 62 I CB 0.840 38.889 38.000 0.083 0.000 1.137 62 I HN 0.394 nan 8.210 nan 0.000 0.411 63 S N -0.691 115.036 115.700 0.046 0.000 2.596 63 S HA 0.716 5.177 4.470 -0.016 0.000 0.270 63 S C 0.532 175.117 174.600 -0.025 0.000 1.155 63 S CA -0.043 58.151 58.200 -0.010 0.000 0.827 63 S CB 1.415 64.615 63.200 -0.000 0.000 1.130 63 S HN 0.869 nan 8.310 nan 0.000 0.467 64 G N 0.636 109.407 108.800 -0.049 0.000 2.205 64 G HA2 -0.282 3.668 3.960 -0.016 0.000 0.261 64 G HA3 -0.282 3.668 3.960 -0.016 0.000 0.261 64 G C 0.247 175.109 174.900 -0.064 0.000 0.980 64 G CA 0.481 45.555 45.100 -0.043 0.000 0.632 64 G HN 1.332 nan 8.290 nan 0.000 0.533 65 Q N 1.208 120.932 119.800 -0.126 0.000 2.524 65 Q HA 0.426 4.757 4.340 -0.016 0.000 0.246 65 Q C 1.548 177.485 176.000 -0.105 0.000 1.063 65 Q CA 0.718 56.418 55.803 -0.173 0.000 0.945 65 Q CB 0.401 28.839 28.738 -0.500 0.000 1.292 65 Q HN 0.694 nan 8.270 nan 0.000 0.518 66 G N 0.898 109.681 108.800 -0.028 0.000 2.418 66 G HA2 -0.237 3.714 3.960 -0.016 0.000 0.217 66 G HA3 -0.237 3.714 3.960 -0.016 0.000 0.217 66 G C -0.110 174.880 174.900 0.151 0.000 1.158 66 G CA 0.246 45.376 45.100 0.051 0.000 0.771 66 G HN 0.721 nan 8.290 nan 0.000 0.545 67 W N 2.439 123.706 121.300 -0.055 0.000 2.342 67 W HA 0.502 5.152 4.660 -0.017 0.000 0.310 67 W C 1.247 177.800 176.519 0.056 0.000 1.128 67 W CA -2.065 55.315 57.345 0.058 0.000 1.322 67 W CB 0.333 29.936 29.460 0.239 0.000 1.251 67 W HN 0.196 nan 8.180 nan 0.000 0.439 68 I N 4.086 124.635 120.570 -0.036 0.000 3.251 68 I HA 0.446 4.607 4.170 -0.016 0.000 0.277 68 I C 0.825 176.422 176.117 -0.866 0.000 1.268 68 I CA 0.739 61.861 61.300 -0.297 0.000 1.449 68 I CB -0.508 37.338 38.000 -0.257 0.000 1.083 68 I HN 0.511 nan 8.210 nan 0.000 0.464 69 G N 1.817 109.780 108.800 -1.395 0.000 2.453 69 G HA2 -0.041 3.909 3.960 -0.016 0.000 0.665 69 G HA3 -0.041 3.909 3.960 -0.016 0.000 0.665 69 G C -1.013 173.640 174.900 -0.413 0.000 1.411 69 G CA -0.815 43.212 45.100 -1.788 0.000 0.889 69 G HN 0.477 nan 8.290 nan 0.000 0.651 70 R N 1.231 121.627 120.500 -0.174 0.000 2.298 70 R HA 0.642 4.972 4.340 -0.016 0.000 0.310 70 R C 0.901 177.175 176.300 -0.044 0.000 1.068 70 R CA 0.186 56.384 56.100 0.164 0.000 0.957 70 R CB 0.646 31.105 30.300 0.267 0.000 1.003 70 R HN 1.446 nan 8.270 nan 0.000 0.454 71 A N 5.824 128.510 122.820 -0.222 0.000 2.498 71 A HA 0.198 4.508 4.320 -0.016 0.000 0.239 71 A C -1.763 175.631 177.584 -0.316 0.000 1.068 71 A CA -1.033 50.578 52.037 -0.709 0.000 0.766 71 A CB 0.190 18.652 19.000 -0.897 0.000 1.003 71 A HN 0.783 nan 8.150 nan 0.000 0.497 72 P HA 0.165 nan 4.420 nan 0.000 0.269 72 P C 0.319 177.619 177.300 0.001 0.000 1.478 72 P CA 0.375 63.304 63.100 -0.285 0.000 1.045 72 P CB 0.284 31.940 31.700 -0.074 0.000 1.512 73 G N 1.032 109.837 108.800 0.008 0.000 2.347 73 G HA2 0.462 4.412 3.960 -0.016 0.000 0.314 73 G HA3 0.462 4.412 3.960 -0.016 0.000 0.314 73 G C -1.143 173.760 174.900 0.004 0.000 1.126 73 G CA -0.262 44.868 45.100 0.049 0.000 0.929 73 G HN 0.184 nan 8.290 nan 0.000 0.441 74 L N 3.169 124.404 121.223 0.020 0.000 2.295 74 L HA 0.651 4.982 4.340 -0.016 0.000 0.285 74 L C -0.846 175.900 176.870 -0.207 0.000 1.035 74 L CA -0.960 53.693 54.840 -0.312 0.000 0.806 74 L CB 0.651 42.489 42.059 -0.369 0.000 1.214 74 L HN 0.354 nan 8.230 nan 0.000 0.426 75 F N 5.964 125.777 119.950 -0.228 0.000 2.471 75 F HA 0.309 4.827 4.527 -0.014 0.000 0.365 75 F C 0.097 175.813 175.800 -0.139 0.000 1.095 75 F CA -0.431 57.464 58.000 -0.176 0.000 1.174 75 F CB -0.069 38.804 39.000 -0.211 0.000 1.105 75 F HN 0.233 nan 8.300 nan 0.000 0.535 76 L N 3.478 124.763 121.223 0.102 0.000 2.307 76 L HA 0.466 4.796 4.340 -0.016 0.000 0.284 76 L C 1.228 178.114 176.870 0.026 0.000 1.023 76 L CA -0.787 54.071 54.840 0.030 0.000 0.810 76 L CB 1.641 43.706 42.059 0.010 0.000 1.231 76 L HN 0.742 nan 8.230 nan 0.000 0.423 77 A N 2.135 124.962 122.820 0.013 0.000 1.972 77 A HA -0.153 4.158 4.320 -0.016 0.000 0.219 77 A C 1.811 179.396 177.584 0.002 0.000 1.169 77 A CA 1.394 53.438 52.037 0.010 0.000 0.635 77 A CB -0.280 18.727 19.000 0.011 0.000 0.810 77 A HN 0.877 nan 8.150 nan 0.000 0.446 78 E N 0.637 120.836 120.200 -0.001 0.000 2.338 78 E HA -0.102 4.239 4.350 -0.016 0.000 0.197 78 E C 1.039 177.634 176.600 -0.007 0.000 1.007 78 E CA 0.931 57.329 56.400 -0.004 0.000 0.849 78 E CB -0.224 29.472 29.700 -0.006 0.000 0.774 78 E HN 0.525 nan 8.360 nan 0.000 0.506 79 N N 0.171 118.868 118.700 -0.006 0.000 2.461 79 N HA 0.013 4.744 4.740 -0.016 0.000 0.188 79 N C -0.496 174.997 175.510 -0.028 0.000 1.134 79 N CA 0.313 53.357 53.050 -0.011 0.000 0.878 79 N CB 0.297 38.784 38.487 0.001 0.000 0.972 79 N HN 0.101 nan 8.380 nan 0.000 0.456 80 I N 0.886 121.435 120.570 -0.035 0.000 2.331 80 I HA 0.244 4.405 4.170 -0.016 0.000 0.292 80 I C 0.606 176.692 176.117 -0.052 0.000 0.998 80 I CA -0.786 60.475 61.300 -0.065 0.000 1.267 80 I CB 0.513 38.469 38.000 -0.073 0.000 1.386 80 I HN -0.099 nan 8.210 nan 0.000 0.476 81 S N 6.558 122.219 115.700 -0.066 0.000 2.618 81 S HA 0.832 5.293 4.470 -0.016 0.000 0.277 81 S C -1.158 173.407 174.600 -0.059 0.000 1.138 81 S CA -0.854 57.322 58.200 -0.041 0.000 0.844 81 S CB 2.332 65.518 63.200 -0.023 0.000 1.127 81 S HN 0.211 nan 8.310 nan 0.000 0.474 82 L N 2.096 123.308 121.223 -0.018 0.000 2.346 82 L HA 0.763 5.094 4.340 -0.016 0.000 0.274 82 L C -0.509 176.374 176.870 0.020 0.000 1.007 82 L CA -0.216 54.626 54.840 0.003 0.000 0.818 82 L CB 1.613 43.707 42.059 0.059 0.000 1.284 82 L HN 0.963 nan 8.230 nan 0.000 0.424 83 N N 1.652 120.370 118.700 0.029 0.000 2.446 83 N HA 0.332 5.062 4.740 -0.016 0.000 0.272 83 N C -0.955 174.582 175.510 0.046 0.000 1.127 83 N CA -0.410 52.660 53.050 0.034 0.000 0.896 83 N CB 1.248 39.749 38.487 0.024 0.000 1.658 83 N HN 0.462 nan 8.380 nan 0.000 0.483 84 N N 1.864 120.591 118.700 0.046 0.000 2.716 84 N HA -0.157 4.573 4.740 -0.016 0.000 0.250 84 N C 0.405 175.950 175.510 0.059 0.000 1.033 84 N CA 1.642 54.718 53.050 0.044 0.000 0.727 84 N CB -1.412 37.096 38.487 0.035 0.000 0.950 84 N HN 1.094 nan 8.380 nan 0.000 0.541 85 G N -1.159 107.692 108.800 0.086 0.000 2.221 85 G HA2 -0.245 3.706 3.960 -0.016 0.000 0.265 85 G HA3 -0.245 3.706 3.960 -0.016 0.000 0.265 85 G C 0.040 175.045 174.900 0.175 0.000 1.041 85 G CA 0.981 46.157 45.100 0.127 0.000 0.807 85 G HN 1.488 nan 8.290 nan 0.000 0.502 86 S N -1.654 114.135 115.700 0.149 0.000 2.564 86 S HA 0.781 5.241 4.470 -0.016 0.000 0.274 86 S C -0.659 173.926 174.600 -0.025 0.000 1.124 86 S CA -0.872 57.400 58.200 0.120 0.000 0.869 86 S CB 2.596 65.836 63.200 0.065 0.000 1.105 86 S HN 1.529 nan 8.310 nan 0.000 0.472 87 L N 1.616 122.651 121.223 -0.315 0.000 2.312 87 L HA 0.558 4.889 4.340 -0.016 0.000 0.281 87 L C -0.578 176.171 176.870 -0.202 0.000 1.070 87 L CA 0.313 54.808 54.840 -0.575 0.000 0.805 87 L CB 0.915 42.137 42.059 -1.395 0.000 1.174 87 L HN 0.840 nan 8.230 nan 0.000 0.434 88 Q N 6.166 125.876 119.800 -0.149 0.000 2.325 88 Q HA 0.553 4.884 4.340 -0.016 0.000 0.270 88 Q C -1.312 174.649 176.000 -0.064 0.000 1.020 88 Q CA -0.370 55.396 55.803 -0.061 0.000 0.785 88 Q CB 2.429 31.142 28.738 -0.042 0.000 1.259 88 Q HN 0.622 nan 8.270 nan 0.000 0.452 89 I N 2.141 122.700 120.570 -0.018 0.000 2.382 89 I HA 0.337 4.497 4.170 -0.016 0.000 0.285 89 I C -0.396 175.708 176.117 -0.022 0.000 1.007 89 I CA -0.480 60.806 61.300 -0.024 0.000 1.142 89 I CB 1.830 39.834 38.000 0.007 0.000 1.289 89 I HN 0.432 nan 8.210 nan 0.000 0.453 90 T N 3.640 118.179 114.554 -0.025 0.000 2.794 90 T HA 0.343 4.683 4.350 -0.016 0.000 0.280 90 T C 0.292 174.982 174.700 -0.016 0.000 0.987 90 T CA -0.536 61.550 62.100 -0.023 0.000 0.993 90 T CB 1.433 70.290 68.868 -0.019 0.000 0.939 90 T HN 0.677 nan 8.240 nan 0.000 0.449 91 T N 0.815 115.356 114.554 -0.021 0.000 2.897 91 T HA 0.651 4.992 4.350 -0.016 0.000 0.294 91 T C 0.240 174.949 174.700 0.016 0.000 1.004 91 T CA -0.736 61.358 62.100 -0.011 0.000 1.106 91 T CB 0.825 69.668 68.868 -0.042 0.000 0.949 91 T HN 0.689 nan 8.240 nan 0.000 0.520 92 T N 0.155 114.731 114.554 0.037 0.000 2.883 92 T HA 0.634 4.974 4.350 -0.016 0.000 0.296 92 T C -0.563 174.147 174.700 0.016 0.000 1.117 92 T CA -1.162 60.953 62.100 0.024 0.000 1.006 92 T CB 1.617 70.487 68.868 0.003 0.000 1.191 92 T HN 0.706 nan 8.240 nan 0.000 0.508 93 M N 2.354 121.927 119.600 -0.046 0.000 2.180 93 M HA 0.505 4.976 4.480 -0.016 0.000 0.358 93 M C -0.893 175.341 176.300 -0.111 0.000 1.233 93 M CA -1.018 54.179 55.300 -0.171 0.000 1.114 93 M CB -0.061 32.442 32.600 -0.162 0.000 1.594 93 M HN 0.635 nan 8.290 nan 0.000 0.467 94 L N 7.694 128.847 121.223 -0.117 0.000 2.439 94 L HA 0.248 4.579 4.340 -0.016 0.000 0.269 94 L C -1.184 175.650 176.870 -0.061 0.000 1.179 94 L CA -1.296 53.509 54.840 -0.059 0.000 0.828 94 L CB 0.148 42.188 42.059 -0.031 0.000 1.106 94 L HN 0.659 nan 8.230 nan 0.000 0.467 95 P HA -0.065 nan 4.420 nan 0.000 0.225 95 P C -0.243 177.037 177.300 -0.032 0.000 1.156 95 P CA 0.958 64.036 63.100 -0.037 0.000 0.787 95 P CB 0.312 31.996 31.700 -0.027 0.000 0.802 96 E N -0.684 119.500 120.200 -0.027 0.000 2.413 96 E HA 0.521 4.861 4.350 -0.016 0.000 0.277 96 E C -3.198 173.396 176.600 -0.010 0.000 0.958 96 E CA -2.702 53.686 56.400 -0.020 0.000 0.779 96 E CB 1.079 30.770 29.700 -0.014 0.000 1.278 96 E HN -0.234 nan 8.360 nan 0.000 0.456 97 P HA 0.209 nan 4.420 nan 0.000 0.269 97 P C -0.679 176.641 177.300 0.034 0.000 1.215 97 P CA -0.025 63.089 63.100 0.023 0.000 0.780 97 P CB 0.504 32.217 31.700 0.022 0.000 0.898 98 I N 1.331 121.943 120.570 0.071 0.000 2.466 98 I HA 0.238 4.399 4.170 -0.016 0.000 0.289 98 I C -0.636 175.558 176.117 0.129 0.000 1.026 98 I CA -1.071 60.264 61.300 0.057 0.000 1.078 98 I CB 2.121 40.122 38.000 0.002 0.000 1.249 98 I HN -0.052 nan 8.210 nan 0.000 0.429 99 V N 6.976 126.942 119.914 0.087 0.000 2.370 99 V HA 0.404 4.515 4.120 -0.016 0.000 0.279 99 V C -0.094 176.059 176.094 0.098 0.000 1.029 99 V CA -0.475 61.894 62.300 0.116 0.000 0.870 99 V CB 1.308 33.168 31.823 0.062 0.000 0.984 99 V HN 0.640 nan 8.190 nan 0.000 0.451 100 K N 3.634 124.138 120.400 0.173 0.000 2.468 100 K HA 0.453 4.763 4.320 -0.016 0.000 0.252 100 K C -0.220 176.470 176.600 0.151 0.000 0.932 100 K CA -0.876 55.466 56.287 0.093 0.000 0.794 100 K CB 1.529 33.989 32.500 -0.065 0.000 1.241 100 K HN 0.599 nan 8.250 nan 0.000 0.428 101 N N 3.081 121.830 118.700 0.082 0.000 2.727 101 N HA -0.215 4.516 4.740 -0.016 0.000 0.249 101 N C -0.825 174.728 175.510 0.071 0.000 1.048 101 N CA 0.924 54.020 53.050 0.077 0.000 0.714 101 N CB -1.105 37.440 38.487 0.096 0.000 0.959 101 N HN 0.864 nan 8.380 nan 0.000 0.544 102 N N -2.181 116.554 118.700 0.058 0.000 2.708 102 N HA -0.210 4.520 4.740 -0.016 0.000 0.251 102 N C -0.530 174.998 175.510 0.031 0.000 1.123 102 N CA 1.426 54.499 53.050 0.039 0.000 0.739 102 N CB -0.716 37.785 38.487 0.024 0.000 1.113 102 N HN 0.648 nan 8.380 nan 0.000 0.561 103 K N 0.066 120.498 120.400 0.053 0.000 2.318 103 K HA 0.434 4.745 4.320 -0.016 0.000 0.249 103 K C -0.214 176.378 176.600 -0.013 0.000 0.942 103 K CA -0.487 55.786 56.287 -0.022 0.000 0.808 103 K CB 1.636 34.077 32.500 -0.098 0.000 1.189 103 K HN -0.177 nan 8.250 nan 0.000 0.428 104 T N 2.084 116.585 114.554 -0.088 0.000 2.771 104 T HA 0.272 4.613 4.350 -0.016 0.000 0.291 104 T C -0.845 173.752 174.700 -0.170 0.000 0.954 104 T CA -0.148 61.931 62.100 -0.036 0.000 1.045 104 T CB 0.005 68.858 68.868 -0.025 0.000 0.917 104 T HN 0.236 nan 8.240 nan 0.000 0.484 105 Y N 1.536 121.828 120.300 -0.013 0.000 2.330 105 Y HA 0.375 4.916 4.550 -0.016 0.000 0.336 105 Y C 1.731 177.640 175.900 0.014 0.000 1.036 105 Y CA -0.646 57.449 58.100 -0.007 0.000 1.125 105 Y CB 1.602 40.035 38.460 -0.046 0.000 1.194 105 Y HN 0.757 nan 8.280 nan 0.000 0.469 106 T N -2.820 111.846 114.554 0.188 0.000 2.975 106 T HA 0.271 4.611 4.350 -0.016 0.000 0.261 106 T C -0.237 174.463 174.700 -0.001 0.000 0.984 106 T CA 0.058 62.218 62.100 0.099 0.000 0.911 106 T CB -0.076 68.861 68.868 0.116 0.000 1.127 106 T HN 0.511 nan 8.240 nan 0.000 0.514 107 H N 0.154 119.275 119.070 0.085 0.000 2.747 107 H HA 0.715 5.261 4.556 -0.016 0.000 0.371 107 H C 0.101 175.453 175.328 0.040 0.000 1.161 107 H CA -0.471 55.620 56.048 0.071 0.000 1.167 107 H CB 1.702 31.526 29.762 0.104 0.000 1.732 107 H HN 0.341 nan 8.280 nan 0.000 0.544 108 G N 0.040 108.911 108.800 0.119 0.000 2.372 108 G HA2 0.529 4.480 3.960 -0.016 0.000 0.323 108 G HA3 0.529 4.480 3.960 -0.016 0.000 0.323 108 G C -0.028 174.911 174.900 0.065 0.000 1.152 108 G CA -0.043 45.095 45.100 0.064 0.000 0.906 108 G HN 0.734 nan 8.290 nan 0.000 0.460 109 G N 0.006 108.861 108.800 0.091 0.000 3.135 109 G HA2 0.871 4.821 3.960 -0.016 0.000 0.159 109 G HA3 0.871 4.821 3.960 -0.016 0.000 0.159 109 G C -0.199 174.803 174.900 0.170 0.000 1.244 109 G CA -0.407 44.766 45.100 0.121 0.000 0.965 109 G HN 1.290 nan 8.290 nan 0.000 0.599 110 G N -2.224 106.660 108.800 0.140 0.000 2.673 110 G HA2 0.542 4.492 3.960 -0.016 0.000 0.292 110 G HA3 0.542 4.492 3.960 -0.016 0.000 0.292 110 G C -2.408 172.270 174.900 -0.369 0.000 1.450 110 G CA -0.506 44.580 45.100 -0.024 0.000 0.837 110 G HN 0.944 nan 8.290 nan 0.000 0.505 111 Y N 0.574 120.548 120.300 -0.542 0.000 2.421 111 Y HA 0.643 5.184 4.550 -0.015 0.000 0.339 111 Y C -1.376 174.307 175.900 -0.361 0.000 0.996 111 Y CA -0.899 56.777 58.100 -0.707 0.000 1.046 111 Y CB 2.300 40.152 38.460 -1.013 0.000 1.226 111 Y HN 0.488 nan 8.280 nan 0.000 0.445 112 V N 5.652 125.186 119.914 -0.634 0.000 2.482 112 V HA 0.735 4.845 4.120 -0.016 0.000 0.295 112 V C -0.107 175.649 176.094 -0.564 0.000 1.026 112 V CA -0.362 61.688 62.300 -0.418 0.000 0.856 112 V CB 1.480 33.006 31.823 -0.494 0.000 1.001 112 V HN 1.000 nan 8.190 nan 0.000 0.424 113 G N 2.235 110.897 108.800 -0.231 0.000 2.495 113 G HA2 0.591 4.542 3.960 -0.016 0.000 0.318 113 G HA3 0.591 4.542 3.960 -0.016 0.000 0.318 113 G C -0.141 174.952 174.900 0.320 0.000 1.257 113 G CA -0.483 44.563 45.100 -0.089 0.000 0.962 113 G HN 0.850 nan 8.290 nan 0.000 0.483 114 S N 1.501 117.406 115.700 0.341 0.000 2.533 114 S HA 0.149 4.610 4.470 -0.016 0.000 0.282 114 S C 1.130 175.809 174.600 0.131 0.000 1.304 114 S CA -0.497 57.791 58.200 0.148 0.000 1.063 114 S CB 1.560 64.787 63.200 0.045 0.000 0.881 114 S HN 0.667 nan 8.310 nan 0.000 0.493 115 R N 1.929 122.431 120.500 0.003 0.000 2.236 115 R HA 0.123 4.454 4.340 -0.016 0.000 0.208 115 R C 0.048 176.432 176.300 0.141 0.000 1.036 115 R CA 0.444 56.573 56.100 0.048 0.000 1.001 115 R CB -0.073 30.220 30.300 -0.011 0.000 0.896 115 R HN 0.618 nan 8.270 nan 0.000 0.464 116 N N 0.354 119.098 118.700 0.074 0.000 2.443 116 N HA 0.276 5.007 4.740 -0.016 0.000 0.295 116 N C -0.299 175.204 175.510 -0.012 0.000 1.076 116 N CA -0.027 53.064 53.050 0.068 0.000 0.919 116 N CB 2.096 40.547 38.487 -0.061 0.000 1.176 116 N HN 0.071 nan 8.380 nan 0.000 0.487 117 G N -0.074 108.571 108.800 -0.258 0.000 2.644 117 G HA2 0.727 4.677 3.960 -0.016 0.000 0.307 117 G HA3 0.727 4.677 3.960 -0.016 0.000 0.307 117 G C -0.999 173.718 174.900 -0.304 0.000 1.250 117 G CA -0.220 44.449 45.100 -0.719 0.000 0.996 117 G HN 0.425 nan 8.290 nan 0.000 0.489 118 M N -0.577 118.889 119.600 -0.223 0.000 2.644 118 M HA 0.612 5.083 4.480 -0.016 0.000 0.273 118 M C -1.083 175.131 176.300 -0.142 0.000 1.253 118 M CA -0.419 54.831 55.300 -0.082 0.000 0.852 118 M CB 1.896 34.556 32.600 0.101 0.000 1.708 118 M HN 0.425 nan 8.290 nan 0.000 0.471 119 T N 3.049 117.397 114.554 -0.343 0.000 2.779 119 T HA 0.767 5.108 4.350 -0.016 0.000 0.280 119 T C -1.674 172.295 174.700 -1.219 0.000 0.987 119 T CA -0.010 61.516 62.100 -0.957 0.000 0.966 119 T CB 0.158 68.548 68.868 -0.797 0.000 0.933 119 T HN 0.602 nan 8.240 nan 0.000 0.442 120 Y N 0.274 119.490 120.300 -1.807 0.000 2.503 120 Y HA 0.127 4.666 4.550 -0.017 0.000 0.021 120 Y C 0.779 176.642 175.900 -0.063 0.000 1.699 120 Y CA 0.409 57.860 58.100 -1.081 0.000 1.421 120 Y CB -1.415 36.720 38.460 -0.541 0.000 2.066 120 Y HN 1.388 nan 8.280 nan 0.000 0.253 121 G N -0.865 108.242 108.800 0.513 0.000 2.331 121 G HA2 0.327 4.277 3.960 -0.016 0.000 0.402 121 G HA3 0.327 4.277 3.960 -0.016 0.000 0.402 121 G C -2.305 173.024 174.900 0.714 0.000 1.275 121 G CA -0.618 44.823 45.100 0.569 0.000 1.003 121 G HN 1.405 nan 8.290 nan 0.000 0.500 122 Y N 0.265 120.703 120.300 0.231 0.000 2.364 122 Y HA 0.775 5.314 4.550 -0.019 0.000 0.340 122 Y C -0.989 174.881 175.900 -0.050 0.000 0.975 122 Y CA -1.058 57.160 58.100 0.197 0.000 1.089 122 Y CB 1.618 39.901 38.460 -0.295 0.000 1.192 122 Y HN 0.582 nan 8.280 nan 0.000 0.454 123 Y N 4.198 124.411 120.300 -0.145 0.000 2.373 123 Y HA 0.421 4.964 4.550 -0.011 0.000 0.336 123 Y C -0.828 175.212 175.900 0.234 0.000 0.979 123 Y CA -0.942 57.281 58.100 0.205 0.000 1.080 123 Y CB 1.781 40.379 38.460 0.230 0.000 1.190 123 Y HN 0.582 nan 8.280 nan 0.000 0.446 124 E N 1.705 122.283 120.200 0.630 0.000 2.383 124 E HA 0.811 5.151 4.350 -0.016 0.000 0.275 124 E C -1.291 175.570 176.600 0.436 0.000 0.918 124 E CA -1.132 55.637 56.400 0.614 0.000 0.764 124 E CB 2.205 32.261 29.700 0.593 0.000 1.252 124 E HN 0.598 nan 8.360 nan 0.000 0.449 125 C N -0.463 118.783 119.300 -0.089 0.000 3.171 125 C HA 0.733 5.183 4.460 -0.016 0.000 0.308 125 C C -0.769 173.780 174.990 -0.735 0.000 1.334 125 C CA -0.745 57.965 59.018 -0.515 0.000 1.473 125 C CB 1.349 28.482 27.740 -1.013 0.000 1.866 125 C HN 1.032 nan 8.230 nan 0.000 0.465 126 E N 1.864 121.364 120.200 -1.166 0.000 2.129 126 E HA 0.601 4.941 4.350 -0.016 0.000 0.268 126 E C -1.119 175.296 176.600 -0.308 0.000 0.900 126 E CA -0.313 55.559 56.400 -0.880 0.000 0.755 126 E CB 1.090 29.953 29.700 -1.395 0.000 1.117 126 E HN 0.817 nan 8.360 nan 0.000 0.410 127 M N 4.551 124.137 119.600 -0.023 0.000 2.446 127 M HA 0.381 4.851 4.480 -0.016 0.000 0.294 127 M C -1.834 174.410 176.300 -0.092 0.000 1.158 127 M CA -0.780 54.472 55.300 -0.079 0.000 0.899 127 M CB 1.922 34.395 32.600 -0.211 0.000 1.687 127 M HN 0.383 nan 8.290 nan 0.000 0.455 128 K N 3.171 123.281 120.400 -0.483 0.000 2.323 128 K HA 0.737 5.047 4.320 -0.016 0.000 0.259 128 K C -1.004 175.382 176.600 -0.356 0.000 0.947 128 K CA -0.436 55.481 56.287 -0.617 0.000 0.819 128 K CB 1.840 33.539 32.500 -1.335 0.000 1.109 128 K HN 0.819 nan 8.250 nan 0.000 0.429 129 A N 3.113 125.835 122.820 -0.162 0.000 2.332 129 A HA 0.160 4.470 4.320 -0.016 0.000 0.258 129 A C -0.230 177.330 177.584 -0.040 0.000 1.087 129 A CA -0.465 51.523 52.037 -0.082 0.000 0.802 129 A CB -0.056 18.963 19.000 0.033 0.000 1.042 129 A HN 0.981 nan 8.150 nan 0.000 0.489 130 N N 0.029 118.702 118.700 -0.044 0.000 2.444 130 N HA 0.137 4.868 4.740 -0.016 0.000 0.255 130 N C -0.170 175.329 175.510 -0.017 0.000 1.255 130 N CA -0.056 52.968 53.050 -0.044 0.000 0.933 130 N CB 0.573 39.020 38.487 -0.068 0.000 1.143 130 N HN 0.595 nan 8.380 nan 0.000 0.453 131 K N -0.112 120.205 120.400 -0.138 0.000 2.827 131 K HA 0.080 4.390 4.320 -0.016 0.000 0.222 131 K C -0.489 175.984 176.600 -0.211 0.000 1.114 131 K CA -0.344 55.716 56.287 -0.379 0.000 1.206 131 K CB -0.506 31.610 32.500 -0.640 0.000 1.035 131 K HN 0.830 nan 8.250 nan 0.000 0.464 132 T N -3.161 111.343 114.554 -0.084 0.000 2.910 132 T HA 0.235 4.575 4.350 -0.016 0.000 0.287 132 T C 0.896 175.616 174.700 0.034 0.000 1.050 132 T CA -0.972 61.125 62.100 -0.006 0.000 1.011 132 T CB 0.516 69.362 68.868 -0.037 0.000 1.195 132 T HN 0.184 nan 8.240 nan 0.000 0.540 133 F N -0.029 119.888 119.950 -0.055 0.000 2.641 133 F HA 0.385 4.904 4.527 -0.015 0.000 0.298 133 F C 0.764 176.515 175.800 -0.082 0.000 1.146 133 F CA -0.537 57.426 58.000 -0.063 0.000 1.464 133 F CB -0.717 38.221 39.000 -0.102 0.000 1.101 133 F HN 0.243 nan 8.300 nan 0.000 0.585 134 M N 1.326 120.470 119.600 -0.760 0.000 2.291 134 M HA 0.226 4.697 4.480 -0.016 0.000 0.324 134 M C 0.818 176.950 176.300 -0.280 0.000 1.148 134 M CA -0.655 54.245 55.300 -0.667 0.000 1.104 134 M CB 1.371 33.559 32.600 -0.686 0.000 1.483 134 M HN 0.259 nan 8.290 nan 0.000 0.467 135 S N 0.693 116.227 115.700 -0.277 0.000 2.624 135 S HA 0.424 4.885 4.470 -0.016 0.000 0.263 135 S C -0.319 174.286 174.600 0.009 0.000 1.287 135 S CA -0.724 57.433 58.200 -0.072 0.000 0.990 135 S CB 0.919 63.950 63.200 -0.282 0.000 0.950 135 S HN 0.613 nan 8.310 nan 0.000 0.561 136 S N 1.013 116.776 115.700 0.105 0.000 2.733 136 S HA 0.685 5.145 4.470 -0.016 0.000 0.294 136 S C -0.488 174.212 174.600 0.166 0.000 1.149 136 S CA -0.734 57.520 58.200 0.090 0.000 1.034 136 S CB 1.472 64.670 63.200 -0.002 0.000 1.015 136 S HN 1.083 nan 8.310 nan 0.000 0.486 137 T N 0.034 114.770 114.554 0.303 0.000 2.896 137 T HA 0.851 5.191 4.350 -0.016 0.000 0.297 137 T C -1.426 173.649 174.700 0.625 0.000 1.108 137 T CA -0.804 61.550 62.100 0.423 0.000 1.004 137 T CB 1.736 70.900 68.868 0.494 0.000 1.159 137 T HN 0.356 nan 8.240 nan 0.000 0.499 138 F N 3.298 123.514 119.950 0.443 0.000 2.630 138 F HA 0.705 5.222 4.527 -0.017 0.000 0.325 138 F C -2.096 173.981 175.800 0.461 0.000 1.184 138 F CA -1.303 56.916 58.000 0.364 0.000 1.011 138 F CB 1.431 40.614 39.000 0.305 0.000 1.268 138 F HN 0.932 nan 8.300 nan 0.000 0.480 139 W N 5.546 126.653 121.300 -0.321 0.000 2.937 139 W HA 0.725 5.377 4.660 -0.013 0.000 0.360 139 W C -2.578 173.765 176.519 -0.292 0.000 1.215 139 W CA -1.374 55.819 57.345 -0.253 0.000 1.183 139 W CB 1.243 30.688 29.460 -0.025 0.000 1.458 139 W HN 0.595 nan 8.180 nan 0.000 0.574 140 L N 2.180 123.386 121.223 -0.029 0.000 2.401 140 L HA 0.763 5.094 4.340 -0.016 0.000 0.266 140 L C -0.600 176.246 176.870 -0.041 0.000 0.991 140 L CA -0.951 53.758 54.840 -0.218 0.000 0.818 140 L CB 2.521 44.337 42.059 -0.405 0.000 1.321 140 L HN 0.478 nan 8.230 nan 0.000 0.413 141 I N 1.823 122.351 120.570 -0.070 0.000 2.913 141 I HA 0.385 4.545 4.170 -0.016 0.000 0.302 141 I C -1.143 174.988 176.117 0.024 0.000 1.246 141 I CA -0.608 60.702 61.300 0.017 0.000 1.010 141 I CB 2.316 40.465 38.000 0.249 0.000 1.259 141 I HN 0.787 nan 8.210 nan 0.000 0.434 142 N N 4.223 122.910 118.700 -0.022 0.000 2.366 142 N HA 0.208 4.939 4.740 -0.016 0.000 0.277 142 N C -1.102 174.469 175.510 0.101 0.000 1.275 142 N CA -0.252 52.845 53.050 0.077 0.000 0.964 142 N CB 0.765 39.234 38.487 -0.030 0.000 1.167 142 N HN 0.565 nan 8.380 nan 0.000 0.568 143 E N -1.439 118.826 120.200 0.109 0.000 2.873 143 E HA 0.275 4.615 4.350 -0.016 0.000 0.232 143 E C 0.375 176.981 176.600 0.011 0.000 1.123 143 E CA -0.550 55.855 56.400 0.009 0.000 0.809 143 E CB 0.540 30.161 29.700 -0.131 0.000 1.366 143 E HN 0.815 nan 8.360 nan 0.000 0.400 144 G N 2.478 111.279 108.800 0.001 0.000 2.432 144 G HA2 -0.308 3.642 3.960 -0.016 0.000 0.219 144 G HA3 -0.308 3.642 3.960 -0.016 0.000 0.219 144 G C 1.463 176.363 174.900 -0.000 0.000 1.135 144 G CA 0.729 45.827 45.100 -0.004 0.000 0.767 144 G HN 0.364 nan 8.290 nan 0.000 0.550 145 K N 0.157 120.555 120.400 -0.004 0.000 2.288 145 K HA 0.014 4.324 4.320 -0.016 0.000 0.201 145 K C 0.928 177.528 176.600 0.001 0.000 1.048 145 K CA 1.311 57.597 56.287 -0.002 0.000 0.956 145 K CB 0.057 32.554 32.500 -0.004 0.000 0.746 145 K HN 0.061 nan 8.250 nan 0.000 0.461 146 D N 0.586 120.986 120.400 0.000 0.000 2.340 146 D HA 0.043 4.673 4.640 -0.016 0.000 0.220 146 D C 0.358 176.672 176.300 0.023 0.000 1.039 146 D CA 0.308 54.313 54.000 0.008 0.000 0.866 146 D CB 0.285 41.086 40.800 0.001 0.000 0.913 146 D HN 0.115 nan 8.370 nan 0.000 0.523 147 R N 0.339 120.853 120.500 0.023 0.000 2.608 147 R HA 0.478 4.808 4.340 -0.016 0.000 0.255 147 R C -0.136 176.177 176.300 0.022 0.000 1.086 147 R CA -0.801 55.315 56.100 0.027 0.000 1.125 147 R CB 0.837 31.151 30.300 0.025 0.000 1.193 147 R HN -0.077 nan 8.270 nan 0.000 0.553 148 L N -0.143 121.096 121.223 0.026 0.000 2.330 148 L HA 0.447 4.778 4.340 -0.016 0.000 0.271 148 L C 1.342 178.231 176.870 0.032 0.000 1.013 148 L CA 0.367 55.223 54.840 0.027 0.000 0.816 148 L CB 0.778 42.854 42.059 0.030 0.000 1.287 148 L HN 0.925 nan 8.230 nan 0.000 0.435 149 G N 1.188 110.009 108.800 0.034 0.000 2.596 149 G HA2 -0.338 3.612 3.960 -0.016 0.000 0.295 149 G HA3 -0.338 3.612 3.960 -0.016 0.000 0.295 149 G C 1.108 176.038 174.900 0.051 0.000 1.240 149 G CA 0.202 45.330 45.100 0.046 0.000 0.985 149 G HN 0.738 nan 8.290 nan 0.000 0.555 150 c N 0.766 119.412 118.600 0.077 0.000 2.437 150 c HA 0.093 4.653 4.570 -0.016 0.000 0.283 150 c C 2.248 176.335 174.090 -0.005 0.000 1.424 150 c CA 1.203 57.586 56.329 0.090 0.000 1.782 150 c CB -1.262 41.388 42.510 0.234 0.000 1.833 150 c HN 0.602 nan 8.230 nan 0.000 0.532 151 D N 0.905 121.303 120.400 -0.005 0.000 2.392 151 D HA -0.073 4.557 4.640 -0.016 0.000 0.228 151 D C 1.899 178.179 176.300 -0.033 0.000 1.003 151 D CA 0.733 54.710 54.000 -0.038 0.000 0.917 151 D CB -0.303 40.495 40.800 -0.004 0.000 0.890 151 D HN 0.559 nan 8.370 nan 0.000 0.532 152 K N 0.705 121.095 120.400 -0.016 0.000 2.365 152 K HA -0.028 4.282 4.320 -0.016 0.000 0.199 152 K C 0.992 177.575 176.600 -0.027 0.000 1.045 152 K CA 0.065 56.345 56.287 -0.012 0.000 0.962 152 K CB 0.189 32.692 32.500 0.004 0.000 0.759 152 K HN 0.298 nan 8.250 nan 0.000 0.469 153 R N 1.038 121.508 120.500 -0.050 0.000 2.784 153 R HA 0.065 4.396 4.340 -0.016 0.000 0.266 153 R C -0.511 175.742 176.300 -0.077 0.000 1.044 153 R CA 0.227 56.290 56.100 -0.062 0.000 1.151 153 R CB 0.015 30.248 30.300 -0.112 0.000 1.037 153 R HN -0.297 nan 8.270 nan 0.000 0.478 154 T N 1.631 116.147 114.554 -0.062 0.000 2.837 154 T HA 0.322 4.663 4.350 -0.016 0.000 0.285 154 T C -0.390 174.240 174.700 -0.117 0.000 0.984 154 T CA -0.485 61.570 62.100 -0.075 0.000 1.049 154 T CB 1.388 70.229 68.868 -0.045 0.000 0.947 154 T HN 0.729 nan 8.240 nan 0.000 0.472 155 T N 0.489 114.900 114.554 -0.238 0.000 2.879 155 T HA 0.631 4.972 4.350 -0.016 0.000 0.290 155 T C -0.953 173.462 174.700 -0.474 0.000 0.993 155 T CA -0.955 60.823 62.100 -0.537 0.000 0.975 155 T CB 1.806 70.041 68.868 -1.055 0.000 0.981 155 T HN 0.611 nan 8.240 nan 0.000 0.439 156 E N 3.094 123.144 120.200 -0.251 0.000 2.234 156 E HA 0.543 4.883 4.350 -0.016 0.000 0.266 156 E C -1.611 175.061 176.600 0.120 0.000 0.877 156 E CA -1.003 55.399 56.400 0.002 0.000 0.758 156 E CB 1.869 31.677 29.700 0.182 0.000 1.170 156 E HN 0.729 nan 8.360 nan 0.000 0.415 157 L N 5.121 126.398 121.223 0.090 0.000 2.353 157 L HA 0.404 4.735 4.340 -0.016 0.000 0.270 157 L C -1.284 175.728 176.870 0.237 0.000 1.003 157 L CA -0.686 54.272 54.840 0.196 0.000 0.862 157 L CB 0.911 42.959 42.059 -0.019 0.000 1.221 157 L HN 0.578 nan 8.230 nan 0.000 0.430 158 D N 5.985 126.535 120.400 0.250 0.000 2.316 158 D HA 0.207 4.838 4.640 -0.016 0.000 0.245 158 D C 1.000 177.417 176.300 0.194 0.000 1.171 158 D CA -0.067 54.062 54.000 0.216 0.000 0.856 158 D CB 2.388 43.249 40.800 0.100 0.000 1.090 158 D HN 0.497 nan 8.370 nan 0.000 0.476 159 I N 0.804 121.515 120.570 0.237 0.000 2.556 159 I HA -0.119 4.041 4.170 -0.016 0.000 0.251 159 I C 0.784 176.993 176.117 0.153 0.000 1.105 159 I CA 0.641 62.127 61.300 0.310 0.000 1.436 159 I CB 0.263 38.483 38.000 0.367 0.000 1.139 159 I HN 0.208 nan 8.210 nan 0.000 0.438 160 Q N 1.154 121.033 119.800 0.131 0.000 2.289 160 Q HA 0.403 4.734 4.340 -0.016 0.000 0.270 160 Q C -1.527 174.472 176.000 -0.001 0.000 1.038 160 Q CA -0.412 55.320 55.803 -0.119 0.000 0.812 160 Q CB 1.893 30.227 28.738 -0.674 0.000 1.300 160 Q HN 0.152 nan 8.270 nan 0.000 0.427 161 E N 1.682 121.869 120.200 -0.022 0.000 2.234 161 E HA 0.704 5.045 4.350 -0.016 0.000 0.266 161 E C -1.533 175.109 176.600 0.070 0.000 0.877 161 E CA -0.745 55.761 56.400 0.178 0.000 0.758 161 E CB 2.323 32.256 29.700 0.388 0.000 1.170 161 E HN 0.518 nan 8.360 nan 0.000 0.415 162 S N 1.521 117.363 115.700 0.237 0.000 2.588 162 S HA 0.701 5.162 4.470 -0.016 0.000 0.275 162 S C -1.176 173.705 174.600 0.469 0.000 1.130 162 S CA -0.647 57.657 58.200 0.173 0.000 0.855 162 S CB 1.559 64.760 63.200 0.001 0.000 1.116 162 S HN 0.392 nan 8.310 nan 0.000 0.472 163 V N 0.539 120.761 119.914 0.514 0.000 3.126 163 V HA 0.941 5.052 4.120 -0.016 0.000 0.314 163 V C 0.851 177.115 176.094 0.282 0.000 1.138 163 V CA -0.023 62.489 62.300 0.352 0.000 1.034 163 V CB 1.249 33.283 31.823 0.353 0.000 1.075 163 V HN 1.002 nan 8.190 nan 0.000 0.442 164 G N -0.015 108.910 108.800 0.208 0.000 2.762 164 G HA2 0.235 4.185 3.960 -0.016 0.000 0.209 164 G HA3 0.235 4.185 3.960 -0.016 0.000 0.209 164 G C 0.395 175.404 174.900 0.183 0.000 1.134 164 G CA 0.506 45.758 45.100 0.253 0.000 0.781 164 G HN 0.871 nan 8.290 nan 0.000 0.528 165 Q N 0.369 120.257 119.800 0.148 0.000 2.269 165 Q HA 0.499 4.830 4.340 -0.016 0.000 0.263 165 Q C -1.561 174.520 176.000 0.134 0.000 0.983 165 Q CA -0.659 55.214 55.803 0.117 0.000 0.777 165 Q CB 1.678 30.465 28.738 0.082 0.000 1.273 165 Q HN 0.109 nan 8.270 nan 0.000 0.440 166 I N 3.390 124.024 120.570 0.107 0.000 2.325 166 I HA 0.180 4.341 4.170 -0.016 0.000 0.291 166 I C 1.017 177.150 176.117 0.027 0.000 1.019 166 I CA 0.016 61.362 61.300 0.076 0.000 1.302 166 I CB 1.583 39.608 38.000 0.042 0.000 1.401 166 I HN 0.775 nan 8.210 nan 0.000 0.485 167 T N 0.547 115.112 114.554 0.018 0.000 3.040 167 T HA 0.198 4.539 4.350 -0.016 0.000 0.266 167 T C 0.352 175.032 174.700 -0.032 0.000 1.005 167 T CA -0.386 61.701 62.100 -0.022 0.000 0.906 167 T CB -0.163 68.672 68.868 -0.056 0.000 1.082 167 T HN 0.406 nan 8.240 nan 0.000 0.531 168 N N 2.265 120.948 118.700 -0.029 0.000 2.342 168 N HA 0.257 4.988 4.740 -0.016 0.000 0.293 168 N C -0.522 174.933 175.510 -0.091 0.000 1.026 168 N CA -0.541 52.485 53.050 -0.039 0.000 0.857 168 N CB 2.122 40.606 38.487 -0.005 0.000 1.256 168 N HN 0.223 nan 8.380 nan 0.000 0.484 169 D N 1.367 121.719 120.400 -0.080 0.000 2.325 169 D HA 0.128 4.759 4.640 -0.016 0.000 0.225 169 D C 0.285 176.508 176.300 -0.128 0.000 1.096 169 D CA -0.334 53.605 54.000 -0.102 0.000 0.844 169 D CB -0.394 40.365 40.800 -0.069 0.000 0.925 169 D HN 0.500 nan 8.370 nan 0.000 0.513 170 A N 0.749 123.478 122.820 -0.152 0.000 2.567 170 A HA -0.014 4.296 4.320 -0.016 0.000 0.240 170 A C 1.102 178.538 177.584 -0.248 0.000 1.053 170 A CA 0.223 52.163 52.037 -0.162 0.000 0.755 170 A CB -0.033 18.856 19.000 -0.184 0.000 0.978 170 A HN 0.135 nan 8.150 nan 0.000 0.507 171 D N 1.966 122.302 120.400 -0.106 0.000 2.117 171 D HA -0.198 4.433 4.640 -0.016 0.000 0.197 171 D C 1.872 178.121 176.300 -0.084 0.000 0.987 171 D CA 2.132 56.076 54.000 -0.093 0.000 0.829 171 D CB -0.139 40.656 40.800 -0.008 0.000 0.961 171 D HN 0.849 nan 8.370 nan 0.000 0.460 172 W N 1.254 122.501 121.300 -0.087 0.000 2.313 172 W HA -0.238 4.412 4.660 -0.016 0.000 0.293 172 W C 1.117 177.582 176.519 -0.089 0.000 1.216 172 W CA 1.109 58.398 57.345 -0.094 0.000 1.223 172 W CB -0.898 28.477 29.460 -0.141 0.000 1.138 172 W HN 0.155 nan 8.180 nan 0.000 0.535 173 M N 0.847 119.960 119.600 -0.812 0.000 2.313 173 M HA 0.245 4.716 4.480 -0.016 0.000 0.273 173 M C 1.691 177.762 176.300 -0.381 0.000 1.049 173 M CA 0.403 55.203 55.300 -0.833 0.000 1.004 173 M CB -0.100 31.467 32.600 -1.722 0.000 1.461 173 M HN -0.157 nan 8.290 nan 0.000 0.514 174 K N 0.538 120.702 120.400 -0.393 0.000 2.281 174 K HA -0.134 4.177 4.320 -0.016 0.000 0.203 174 K C 0.152 176.477 176.600 -0.458 0.000 1.046 174 K CA 1.474 57.491 56.287 -0.450 0.000 0.938 174 K CB -0.527 31.617 32.500 -0.594 0.000 0.737 174 K HN 0.433 nan 8.250 nan 0.000 0.458 175 Y N -0.692 119.619 120.300 0.017 0.000 2.636 175 Y HA 0.229 4.770 4.550 -0.016 0.000 0.260 175 Y C 1.014 176.950 175.900 0.060 0.000 1.177 175 Y CA -1.470 56.649 58.100 0.032 0.000 1.209 175 Y CB -0.139 38.327 38.460 0.009 0.000 1.166 175 Y HN -0.030 nan 8.280 nan 0.000 0.531 176 F N 2.140 122.114 119.950 0.040 0.000 2.307 176 F HA -0.206 4.311 4.527 -0.015 0.000 0.301 176 F C 1.803 177.658 175.800 0.091 0.000 1.076 176 F CA 1.644 59.672 58.000 0.047 0.000 1.383 176 F CB 0.127 39.125 39.000 -0.004 0.000 1.055 176 F HN 0.210 nan 8.300 nan 0.000 0.526 177 D N -0.389 120.129 120.400 0.197 0.000 2.340 177 D HA -0.120 4.510 4.640 -0.016 0.000 0.220 177 D C 0.829 177.141 176.300 0.020 0.000 1.039 177 D CA 0.440 54.525 54.000 0.142 0.000 0.866 177 D CB -0.734 40.200 40.800 0.223 0.000 0.913 177 D HN 0.604 nan 8.370 nan 0.000 0.523 178 Q N -0.192 119.610 119.800 0.004 0.000 2.089 178 Q HA 0.189 4.520 4.340 -0.016 0.000 0.248 178 Q C -0.550 175.399 176.000 -0.085 0.000 0.828 178 Q CA -0.488 55.286 55.803 -0.048 0.000 1.102 178 Q CB 0.280 29.012 28.738 -0.010 0.000 1.221 178 Q HN 0.108 nan 8.270 nan 0.000 0.455 179 T N -2.223 112.257 114.554 -0.124 0.000 2.906 179 T HA 0.585 4.926 4.350 -0.016 0.000 0.295 179 T C -0.528 174.071 174.700 -0.169 0.000 1.075 179 T CA -0.883 61.132 62.100 -0.142 0.000 1.005 179 T CB 2.082 70.873 68.868 -0.129 0.000 1.136 179 T HN 0.282 nan 8.240 nan 0.000 0.498 180 M N 3.017 122.556 119.600 -0.102 0.000 2.105 180 M HA 0.327 4.797 4.480 -0.016 0.000 0.350 180 M C -0.987 175.206 176.300 -0.177 0.000 1.308 180 M CA -0.427 54.827 55.300 -0.076 0.000 1.108 180 M CB 0.071 32.726 32.600 0.091 0.000 1.622 180 M HN 0.513 nan 8.290 nan 0.000 0.468 181 N N 3.717 122.257 118.700 -0.266 0.000 2.511 181 N HA 0.345 5.075 4.740 -0.016 0.000 0.249 181 N C -1.503 173.873 175.510 -0.224 0.000 0.971 181 N CA -0.209 52.686 53.050 -0.258 0.000 0.938 181 N CB 1.738 39.960 38.487 -0.441 0.000 1.131 181 N HN 0.554 nan 8.380 nan 0.000 0.505 182 S N 1.680 117.188 115.700 -0.321 0.000 2.607 182 S HA 0.587 5.048 4.470 -0.016 0.000 0.303 182 S C -0.342 174.047 174.600 -0.352 0.000 1.086 182 S CA -0.788 57.100 58.200 -0.519 0.000 0.995 182 S CB 2.059 64.406 63.200 -1.422 0.000 1.084 182 S HN 0.520 nan 8.310 nan 0.000 0.507 183 N N 0.339 118.909 118.700 -0.216 0.000 2.823 183 N HA 0.540 5.271 4.740 -0.016 0.000 0.251 183 N C -1.926 173.542 175.510 -0.070 0.000 1.392 183 N CA -0.352 52.600 53.050 -0.163 0.000 0.864 183 N CB 2.299 40.658 38.487 -0.213 0.000 1.481 183 N HN 0.769 nan 8.380 nan 0.000 0.508 184 T N -1.074 113.344 114.554 -0.226 0.000 2.971 184 T HA 0.554 4.894 4.350 -0.016 0.000 0.304 184 T C -1.292 173.297 174.700 -0.185 0.000 1.038 184 T CA -0.696 61.383 62.100 -0.034 0.000 1.007 184 T CB 1.333 70.132 68.868 -0.115 0.000 1.055 184 T HN 0.388 nan 8.240 nan 0.000 0.451 185 H N 1.101 120.364 119.070 0.321 0.000 2.637 185 H HA 0.719 5.265 4.556 -0.016 0.000 0.363 185 H C -0.820 174.658 175.328 0.251 0.000 1.131 185 H CA -0.733 55.426 56.048 0.186 0.000 1.183 185 H CB 2.238 32.042 29.762 0.071 0.000 1.637 185 H HN 0.733 nan 8.280 nan 0.000 0.531 186 S N 2.906 118.783 115.700 0.296 0.000 2.561 186 S HA 0.680 5.141 4.470 -0.016 0.000 0.303 186 S C -0.422 174.254 174.600 0.127 0.000 1.110 186 S CA -0.793 57.535 58.200 0.214 0.000 1.034 186 S CB 1.024 64.359 63.200 0.225 0.000 1.010 186 S HN 0.865 nan 8.310 nan 0.000 0.482 187 R N 2.849 123.390 120.500 0.069 0.000 2.829 187 R HA 0.547 4.878 4.340 -0.016 0.000 0.267 187 R C -0.912 175.395 176.300 0.012 0.000 1.051 187 R CA -0.955 55.164 56.100 0.033 0.000 0.927 187 R CB -0.197 30.104 30.300 0.001 0.000 1.292 187 R HN 0.457 nan 8.270 nan 0.000 0.445 188 N N -0.447 118.255 118.700 0.003 0.000 2.735 188 N HA -0.164 4.567 4.740 -0.016 0.000 0.248 188 N C -0.912 174.605 175.510 0.012 0.000 1.083 188 N CA 1.134 54.184 53.050 -0.001 0.000 0.703 188 N CB -1.365 37.113 38.487 -0.016 0.000 1.005 188 N HN 0.509 nan 8.380 nan 0.000 0.550 189 I N 1.156 121.746 120.570 0.033 0.000 2.416 189 I HA 0.183 4.344 4.170 -0.016 0.000 0.288 189 I C -1.544 174.608 176.117 0.058 0.000 1.051 189 I CA -1.531 59.802 61.300 0.056 0.000 1.375 189 I CB 0.550 38.612 38.000 0.103 0.000 1.407 189 I HN -0.160 nan 8.210 nan 0.000 0.516 190 P HA 0.044 nan 4.420 nan 0.000 0.268 190 P C -0.794 176.544 177.300 0.063 0.000 1.205 190 P CA -0.440 62.692 63.100 0.054 0.000 0.771 190 P CB 0.354 32.087 31.700 0.055 0.000 0.858 191 E N 1.784 122.012 120.200 0.046 0.000 2.452 191 E HA 0.262 4.603 4.350 -0.016 0.000 0.261 191 E C 1.089 177.716 176.600 0.045 0.000 0.987 191 E CA 0.322 56.747 56.400 0.042 0.000 0.926 191 E CB -0.513 29.204 29.700 0.029 0.000 0.934 191 E HN 0.721 nan 8.360 nan 0.000 0.452 192 G N 2.237 111.062 108.800 0.042 0.000 2.225 192 G HA2 -0.315 3.636 3.960 -0.016 0.000 0.254 192 G HA3 -0.315 3.636 3.960 -0.016 0.000 0.254 192 G C 0.181 175.110 174.900 0.049 0.000 0.988 192 G CA 0.056 45.179 45.100 0.038 0.000 0.625 192 G HN 0.745 nan 8.290 nan 0.000 0.527 193 c N 2.327 120.979 118.600 0.087 0.000 2.369 193 c HA 0.518 5.079 4.570 -0.016 0.000 0.358 193 c C 0.748 174.885 174.090 0.078 0.000 1.274 193 c CA -0.813 55.601 56.329 0.143 0.000 1.935 193 c CB 0.996 43.668 42.510 0.270 0.000 2.431 193 c HN 0.419 nan 8.230 nan 0.000 0.545 194 E N 3.064 123.184 120.200 -0.135 0.000 2.346 194 E HA 0.156 4.497 4.350 -0.016 0.000 0.317 194 E C -1.093 175.181 176.600 -0.543 0.000 1.404 194 E CA 0.376 56.613 56.400 -0.272 0.000 1.534 194 E CB -0.121 29.393 29.700 -0.311 0.000 1.309 194 E HN 0.638 nan 8.360 nan 0.000 0.499 195 Y N 0.127 120.454 120.300 0.044 0.000 2.512 195 Y HA 0.207 4.747 4.550 -0.015 0.000 0.348 195 Y C 0.757 176.686 175.900 0.048 0.000 0.990 195 Y CA -1.069 57.064 58.100 0.056 0.000 1.033 195 Y CB 1.428 39.930 38.460 0.071 0.000 1.259 195 Y HN 0.003 nan 8.280 nan 0.000 0.461 196 E N 1.948 122.266 120.200 0.197 0.000 2.319 196 E HA 0.208 4.549 4.350 -0.016 0.000 0.268 196 E C -0.786 175.896 176.600 0.135 0.000 1.050 196 E CA -0.804 55.671 56.400 0.125 0.000 0.878 196 E CB 1.935 31.687 29.700 0.085 0.000 1.066 196 E HN 0.471 nan 8.360 nan 0.000 0.406 197 K N 0.483 120.941 120.400 0.096 0.000 2.118 197 K HA 0.522 4.833 4.320 -0.016 0.000 0.267 197 K C -0.033 176.611 176.600 0.073 0.000 0.991 197 K CA -0.099 56.239 56.287 0.086 0.000 0.916 197 K CB 0.854 33.389 32.500 0.059 0.000 1.041 197 K HN 0.668 nan 8.250 nan 0.000 0.455 198 G N 0.655 109.507 108.800 0.087 0.000 2.352 198 G HA2 0.158 4.109 3.960 -0.016 0.000 0.283 198 G HA3 0.158 4.109 3.960 -0.016 0.000 0.283 198 G C -1.642 173.313 174.900 0.091 0.000 1.308 198 G CA -0.793 44.346 45.100 0.066 0.000 0.892 198 G HN 0.534 nan 8.290 nan 0.000 0.504 199 S N -0.924 114.798 115.700 0.037 0.000 2.540 199 S HA 0.823 5.284 4.470 -0.016 0.000 0.275 199 S C -0.721 173.831 174.600 -0.080 0.000 1.123 199 S CA -0.455 57.727 58.200 -0.030 0.000 0.907 199 S CB 1.943 65.144 63.200 0.001 0.000 1.081 199 S HN 0.965 nan 8.310 nan 0.000 0.476 200 S N 2.199 117.822 115.700 -0.129 0.000 2.707 200 S HA 0.419 4.879 4.470 -0.016 0.000 0.303 200 S C -0.727 173.820 174.600 -0.089 0.000 1.132 200 S CA -0.869 57.277 58.200 -0.089 0.000 1.046 200 S CB 0.923 64.079 63.200 -0.073 0.000 1.004 200 S HN 0.525 nan 8.310 nan 0.000 0.483 201 K N 1.196 121.549 120.400 -0.078 0.000 2.106 201 K HA 0.770 5.080 4.320 -0.016 0.000 0.246 201 K C 0.248 176.812 176.600 -0.060 0.000 0.987 201 K CA -0.910 55.324 56.287 -0.089 0.000 0.904 201 K CB 1.347 33.799 32.500 -0.080 0.000 1.071 201 K HN 0.608 nan 8.250 nan 0.000 0.453 202 G N 0.756 109.479 108.800 -0.128 0.000 2.620 202 G HA2 0.497 4.448 3.960 -0.016 0.000 0.301 202 G HA3 0.497 4.448 3.960 -0.016 0.000 0.301 202 G C -1.654 173.162 174.900 -0.140 0.000 1.347 202 G CA -0.456 44.576 45.100 -0.113 0.000 0.971 202 G HN 0.414 nan 8.290 nan 0.000 0.488 203 K N 0.096 120.449 120.400 -0.078 0.000 2.501 203 K HA 0.741 5.051 4.320 -0.016 0.000 0.252 203 K C -1.146 175.424 176.600 -0.049 0.000 0.934 203 K CA -0.673 55.570 56.287 -0.073 0.000 0.797 203 K CB 2.242 34.723 32.500 -0.032 0.000 1.270 203 K HN 0.873 nan 8.250 nan 0.000 0.431 204 A N 2.705 125.493 122.820 -0.053 0.000 2.556 204 A HA 0.515 4.826 4.320 -0.016 0.000 0.294 204 A C -1.360 176.191 177.584 -0.054 0.000 1.091 204 A CA -0.812 51.204 52.037 -0.034 0.000 0.704 204 A CB 1.356 20.355 19.000 -0.002 0.000 1.300 204 A HN 0.667 nan 8.150 nan 0.000 0.406 205 E N 1.118 121.284 120.200 -0.056 0.000 2.338 205 E HA 0.233 4.574 4.350 -0.016 0.000 0.272 205 E C 0.546 177.095 176.600 -0.084 0.000 1.029 205 E CA -0.227 56.126 56.400 -0.079 0.000 0.872 205 E CB 1.096 30.749 29.700 -0.077 0.000 1.015 205 E HN 0.590 nan 8.360 nan 0.000 0.417 206 L N 0.899 122.046 121.223 -0.126 0.000 2.270 206 L HA 0.039 4.369 4.340 -0.016 0.000 0.210 206 L C 1.405 178.223 176.870 -0.088 0.000 1.104 206 L CA 0.864 55.571 54.840 -0.221 0.000 0.804 206 L CB -0.167 41.682 42.059 -0.350 0.000 0.937 206 L HN 0.855 nan 8.230 nan 0.000 0.450 207 G N -0.280 108.489 108.800 -0.052 0.000 2.157 207 G HA2 -0.132 3.819 3.960 -0.016 0.000 0.248 207 G HA3 -0.132 3.819 3.960 -0.016 0.000 0.248 207 G C 0.378 175.280 174.900 0.004 0.000 0.979 207 G CA -0.079 45.018 45.100 -0.005 0.000 0.650 207 G HN 0.722 nan 8.290 nan 0.000 0.529 208 G N -1.302 107.486 108.800 -0.019 0.000 2.349 208 G HA2 0.541 4.491 3.960 -0.016 0.000 0.294 208 G HA3 0.541 4.491 3.960 -0.016 0.000 0.294 208 G C -0.980 173.859 174.900 -0.101 0.000 1.380 208 G CA -0.461 44.617 45.100 -0.035 0.000 0.811 208 G HN 0.374 nan 8.290 nan 0.000 0.519 209 K N 0.259 120.524 120.400 -0.224 0.000 2.237 209 K HA 0.504 4.814 4.320 -0.016 0.000 0.270 209 K C 1.444 177.835 176.600 -0.349 0.000 1.015 209 K CA 0.193 56.228 56.287 -0.420 0.000 0.949 209 K CB 1.540 33.410 32.500 -1.049 0.000 0.976 209 K HN 0.672 nan 8.250 nan 0.000 0.472 210 A N 2.190 124.869 122.820 -0.234 0.000 2.019 210 A HA -0.192 4.118 4.320 -0.016 0.000 0.219 210 A C 1.637 179.186 177.584 -0.058 0.000 1.164 210 A CA 1.413 53.416 52.037 -0.057 0.000 0.644 210 A CB -0.800 18.202 19.000 0.004 0.000 0.805 210 A HN 0.769 nan 8.150 nan 0.000 0.449 211 Y N -1.326 118.967 120.300 -0.011 0.000 2.546 211 Y HA 0.329 4.869 4.550 -0.016 0.000 0.287 211 Y C 1.552 177.396 175.900 -0.094 0.000 1.158 211 Y CA 0.549 58.604 58.100 -0.075 0.000 1.307 211 Y CB -0.488 37.940 38.460 -0.054 0.000 1.036 211 Y HN 0.349 nan 8.280 nan 0.000 0.532 212 E N 0.405 120.448 120.200 -0.262 0.000 2.230 212 E HA 0.012 4.353 4.350 -0.016 0.000 0.192 212 E C -0.197 176.334 176.600 -0.114 0.000 0.987 212 E CA 0.778 57.103 56.400 -0.124 0.000 0.841 212 E CB 0.263 29.856 29.700 -0.179 0.000 0.783 212 E HN 0.514 nan 8.360 nan 0.000 0.481 213 D N -0.996 119.309 120.400 -0.158 0.000 2.596 213 D HA 0.195 4.826 4.640 -0.016 0.000 0.234 213 D C -0.763 175.333 176.300 -0.340 0.000 1.181 213 D CA -0.590 53.276 54.000 -0.223 0.000 0.856 213 D CB 1.231 41.867 40.800 -0.273 0.000 1.498 213 D HN -0.167 nan 8.370 nan 0.000 0.446 214 F N 1.021 120.820 119.950 -0.251 0.000 2.506 214 F HA 0.149 4.669 4.527 -0.011 0.000 0.351 214 F C 1.247 176.736 175.800 -0.519 0.000 1.136 214 F CA 0.554 58.387 58.000 -0.278 0.000 1.298 214 F CB 0.551 39.398 39.000 -0.254 0.000 1.145 214 F HN 0.052 nan 8.300 nan 0.000 0.593 215 H N 0.597 119.595 119.070 -0.119 0.000 2.928 215 H HA 0.436 4.983 4.556 -0.016 0.000 0.371 215 H C -1.160 173.846 175.328 -0.538 0.000 1.186 215 H CA -0.829 54.992 56.048 -0.379 0.000 1.134 215 H CB 2.076 31.461 29.762 -0.628 0.000 1.824 215 H HN 0.208 nan 8.280 nan 0.000 0.554 216 V N 3.360 123.090 119.914 -0.307 0.000 2.364 216 V HA 0.127 4.238 4.120 -0.016 0.000 0.272 216 V C -0.810 175.175 176.094 -0.182 0.000 1.036 216 V CA -0.430 61.734 62.300 -0.226 0.000 0.880 216 V CB -0.192 31.641 31.823 0.017 0.000 0.991 216 V HN 0.474 nan 8.190 nan 0.000 0.460 217 Y N 2.960 123.369 120.300 0.181 0.000 2.331 217 Y HA 0.754 5.294 4.550 -0.016 0.000 0.338 217 Y C 0.735 176.901 175.900 0.444 0.000 0.992 217 Y CA -0.520 57.772 58.100 0.321 0.000 1.121 217 Y CB 2.091 40.742 38.460 0.319 0.000 1.184 217 Y HN 0.692 nan 8.280 nan 0.000 0.469 218 G N 1.154 110.341 108.800 0.645 0.000 2.612 218 G HA2 0.593 4.543 3.960 -0.016 0.000 0.298 218 G HA3 0.593 4.543 3.960 -0.016 0.000 0.298 218 G C -2.070 173.149 174.900 0.533 0.000 1.336 218 G CA -0.890 44.502 45.100 0.486 0.000 0.953 218 G HN 0.541 nan 8.290 nan 0.000 0.482 219 V N 1.607 121.647 119.914 0.209 0.000 2.686 219 V HA 0.679 4.789 4.120 -0.016 0.000 0.306 219 V C -1.680 174.593 176.094 0.297 0.000 1.065 219 V CA -0.964 61.526 62.300 0.316 0.000 0.894 219 V CB 1.891 33.866 31.823 0.253 0.000 1.004 219 V HN 0.786 nan 8.190 nan 0.000 0.424 220 W N 8.554 130.125 121.300 0.451 0.000 2.367 220 W HA 0.364 5.017 4.660 -0.012 0.000 0.329 220 W C -0.558 176.269 176.519 0.513 0.000 1.066 220 W CA -1.800 55.911 57.345 0.611 0.000 1.435 220 W CB 0.981 30.891 29.460 0.749 0.000 1.296 220 W HN 0.784 nan 8.180 nan 0.000 0.401 221 W N 8.705 130.304 121.300 0.498 0.000 2.081 221 W HA 0.175 4.825 4.660 -0.017 0.000 0.433 221 W C 1.415 178.030 176.519 0.160 0.000 0.876 221 W CA -0.941 56.583 57.345 0.298 0.000 1.631 221 W CB -0.075 29.640 29.460 0.424 0.000 1.757 221 W HN 0.553 nan 8.180 nan 0.000 0.298 222 K N 2.770 123.068 120.400 -0.170 0.000 2.076 222 K HA -0.023 4.287 4.320 -0.016 0.000 0.204 222 K C 0.599 176.926 176.600 -0.454 0.000 1.051 222 K CA 1.643 57.452 56.287 -0.797 0.000 0.949 222 K CB 0.201 31.827 32.500 -1.458 0.000 0.726 222 K HN 0.387 nan 8.250 nan 0.000 0.443 223 S N -1.433 114.119 115.700 -0.247 0.000 2.727 223 S HA 0.153 4.614 4.470 -0.016 0.000 0.278 223 S C 0.267 174.962 174.600 0.160 0.000 1.186 223 S CA -0.739 57.242 58.200 -0.366 0.000 0.836 223 S CB 1.121 64.142 63.200 -0.299 0.000 1.186 223 S HN 0.269 nan 8.310 nan 0.000 0.499 224 K N 0.049 120.583 120.400 0.224 0.000 2.362 224 K HA -0.040 4.270 4.320 -0.016 0.000 0.200 224 K C -0.001 176.757 176.600 0.263 0.000 1.046 224 K CA 1.894 58.456 56.287 0.459 0.000 0.952 224 K CB -0.676 32.038 32.500 0.357 0.000 0.753 224 K HN 0.688 nan 8.250 nan 0.000 0.466 225 D N 0.099 120.563 120.400 0.106 0.000 2.620 225 D HA 0.124 4.755 4.640 -0.016 0.000 0.260 225 D C -0.937 175.337 176.300 -0.043 0.000 1.367 225 D CA -0.473 53.534 54.000 0.011 0.000 0.805 225 D CB 0.217 41.022 40.800 0.008 0.000 1.096 225 D HN 0.253 nan 8.370 nan 0.000 0.488 226 E N 0.785 120.963 120.200 -0.036 0.000 2.265 226 E HA 0.388 4.729 4.350 -0.016 0.000 0.262 226 E C -0.857 175.695 176.600 -0.080 0.000 0.889 226 E CA -0.702 55.642 56.400 -0.093 0.000 0.789 226 E CB 2.143 31.743 29.700 -0.166 0.000 1.221 226 E HN 0.053 nan 8.360 nan 0.000 0.414 227 I N 3.942 124.446 120.570 -0.111 0.000 2.466 227 I HA 0.454 4.615 4.170 -0.016 0.000 0.289 227 I C -0.598 175.379 176.117 -0.233 0.000 1.026 227 I CA -0.776 60.424 61.300 -0.166 0.000 1.078 227 I CB 1.392 39.228 38.000 -0.274 0.000 1.249 227 I HN 0.511 nan 8.210 nan 0.000 0.429 228 I N 6.296 126.793 120.570 -0.122 0.000 2.447 228 I HA 0.386 4.546 4.170 -0.016 0.000 0.287 228 I C -0.601 175.575 176.117 0.098 0.000 1.023 228 I CA -0.181 61.147 61.300 0.046 0.000 1.083 228 I CB 1.547 39.776 38.000 0.382 0.000 1.245 228 I HN 0.177 nan 8.210 nan 0.000 0.434 229 F N 5.626 125.727 119.950 0.252 0.000 2.399 229 F HA 0.615 5.132 4.527 -0.016 0.000 0.334 229 F C -0.264 175.647 175.800 0.185 0.000 1.097 229 F CA -0.404 57.788 58.000 0.321 0.000 1.076 229 F CB 0.985 40.108 39.000 0.205 0.000 1.162 229 F HN 0.148 nan 8.300 nan 0.000 0.495 230 F N 2.694 122.978 119.950 0.557 0.000 2.563 230 F HA 0.630 5.151 4.527 -0.010 0.000 0.316 230 F C -0.975 175.060 175.800 0.393 0.000 1.076 230 F CA -1.095 57.183 58.000 0.462 0.000 0.921 230 F CB 2.029 41.369 39.000 0.566 0.000 1.209 230 F HN 0.162 nan 8.300 nan 0.000 0.462 231 L N 3.442 124.932 121.223 0.444 0.000 2.406 231 L HA 0.513 4.843 4.340 -0.016 0.000 0.272 231 L C -0.588 176.443 176.870 0.268 0.000 0.980 231 L CA -0.474 54.535 54.840 0.283 0.000 0.831 231 L CB 1.153 43.315 42.059 0.172 0.000 1.253 231 L HN 0.651 nan 8.230 nan 0.000 0.406 232 D N 4.512 125.057 120.400 0.243 0.000 2.708 232 D HA -0.192 4.438 4.640 -0.016 0.000 0.236 232 D C 1.042 177.552 176.300 0.351 0.000 1.146 232 D CA 1.603 55.783 54.000 0.300 0.000 0.662 232 D CB -1.110 39.829 40.800 0.232 0.000 1.059 232 D HN 1.319 nan 8.370 nan 0.000 0.428 233 G N -0.622 108.415 108.800 0.395 0.000 2.143 233 G HA2 -0.347 3.604 3.960 -0.016 0.000 0.249 233 G HA3 -0.347 3.604 3.960 -0.016 0.000 0.249 233 G C 0.152 175.294 174.900 0.404 0.000 0.981 233 G CA 0.653 45.891 45.100 0.231 0.000 0.665 233 G HN 0.489 nan 8.290 nan 0.000 0.528 234 K N -0.260 120.420 120.400 0.466 0.000 2.378 234 K HA 0.587 4.898 4.320 -0.016 0.000 0.252 234 K C 0.307 177.023 176.600 0.193 0.000 0.931 234 K CA -0.928 55.566 56.287 0.345 0.000 0.794 234 K CB 1.862 34.469 32.500 0.178 0.000 1.181 234 K HN 0.217 nan 8.250 nan 0.000 0.425 235 M N 3.135 122.653 119.600 -0.137 0.000 2.238 235 M HA -0.054 4.416 4.480 -0.016 0.000 0.350 235 M C 0.286 176.439 176.300 -0.245 0.000 1.321 235 M CA 0.714 55.581 55.300 -0.722 0.000 1.097 235 M CB 0.627 32.896 32.600 -0.552 0.000 1.713 235 M HN 0.587 nan 8.290 nan 0.000 0.455 236 Q N 2.127 121.825 119.800 -0.169 0.000 2.442 236 Q HA 0.228 4.559 4.340 -0.016 0.000 0.228 236 Q C -0.032 175.979 176.000 0.017 0.000 0.902 236 Q CA 0.775 56.572 55.803 -0.010 0.000 0.933 236 Q CB 0.851 29.635 28.738 0.077 0.000 1.071 236 Q HN 0.878 nan 8.270 nan 0.000 0.562 237 S N -0.795 114.933 115.700 0.047 0.000 2.595 237 S HA 0.568 5.029 4.470 -0.016 0.000 0.270 237 S C -1.357 173.314 174.600 0.117 0.000 1.145 237 S CA -0.994 57.267 58.200 0.102 0.000 0.825 237 S CB 2.552 65.853 63.200 0.168 0.000 1.107 237 S HN 0.049 nan 8.310 nan 0.000 0.461 238 K N 1.096 121.551 120.400 0.091 0.000 2.378 238 K HA 0.762 5.073 4.320 -0.016 0.000 0.252 238 K C -1.884 174.755 176.600 0.064 0.000 0.931 238 K CA -0.733 55.589 56.287 0.058 0.000 0.794 238 K CB 1.991 34.508 32.500 0.029 0.000 1.181 238 K HN 0.614 nan 8.250 nan 0.000 0.425 239 V N 2.594 122.530 119.914 0.037 0.000 2.656 239 V HA 0.320 4.431 4.120 -0.016 0.000 0.307 239 V C -0.572 175.490 176.094 -0.053 0.000 1.051 239 V CA -0.782 61.538 62.300 0.033 0.000 0.893 239 V CB 2.203 34.120 31.823 0.157 0.000 0.999 239 V HN 0.868 nan 8.190 nan 0.000 0.426 240 T N 7.368 121.884 114.554 -0.063 0.000 2.743 240 T HA 0.362 4.702 4.350 -0.016 0.000 0.293 240 T C -2.328 172.273 174.700 -0.165 0.000 0.945 240 T CA -0.774 61.266 62.100 -0.101 0.000 1.030 240 T CB 1.266 70.096 68.868 -0.062 0.000 0.912 240 T HN 0.522 nan 8.240 nan 0.000 0.483 241 P HA 0.219 nan 4.420 nan 0.000 0.272 241 P C -2.097 175.046 177.300 -0.263 0.000 1.240 241 P CA -1.524 61.282 63.100 -0.491 0.000 0.791 241 P CB 0.431 31.349 31.700 -1.304 0.000 0.978 242 P HA 0.034 nan 4.420 nan 0.000 0.226 242 P C 0.210 177.550 177.300 0.066 0.000 1.153 242 P CA 1.292 64.383 63.100 -0.015 0.000 0.777 242 P CB 0.150 31.869 31.700 0.032 0.000 0.794 243 A N -0.945 121.939 122.820 0.107 0.000 2.594 243 A HA 0.455 4.765 4.320 -0.016 0.000 0.291 243 A C -1.277 176.471 177.584 0.273 0.000 1.105 243 A CA -0.679 51.508 52.037 0.250 0.000 0.694 243 A CB 0.533 19.727 19.000 0.322 0.000 1.291 243 A HN -0.223 nan 8.150 nan 0.000 0.410 244 D N 0.949 121.556 120.400 0.345 0.000 2.487 244 D HA 0.191 4.822 4.640 -0.016 0.000 0.243 244 D C -0.802 175.811 176.300 0.523 0.000 1.154 244 D CA 0.998 55.210 54.000 0.354 0.000 0.876 244 D CB 0.017 41.037 40.800 0.367 0.000 1.161 244 D HN 0.233 nan 8.370 nan 0.000 0.478 245 F N 2.470 122.550 119.950 0.216 0.000 2.509 245 F HA 0.120 4.637 4.527 -0.017 0.000 0.344 245 F C 0.839 176.933 175.800 0.489 0.000 1.197 245 F CA -1.297 56.857 58.000 0.257 0.000 1.294 245 F CB -0.083 39.008 39.000 0.152 0.000 1.643 245 F HN 0.152 nan 8.300 nan 0.000 0.596 246 D N 0.009 120.665 120.400 0.425 0.000 2.538 246 D HA 0.188 4.818 4.640 -0.016 0.000 0.231 246 D C 0.108 176.474 176.300 0.110 0.000 1.229 246 D CA 0.201 54.377 54.000 0.294 0.000 0.828 246 D CB -0.192 40.794 40.800 0.310 0.000 1.035 246 D HN 0.249 nan 8.370 nan 0.000 0.495 247 I N 0.518 121.168 120.570 0.133 0.000 2.493 247 I HA 0.196 4.356 4.170 -0.016 0.000 0.298 247 I C 0.602 176.774 176.117 0.091 0.000 0.998 247 I CA -1.229 60.099 61.300 0.047 0.000 1.137 247 I CB 2.086 40.078 38.000 -0.013 0.000 1.310 247 I HN -0.124 nan 8.210 nan 0.000 0.445 248 E N 6.063 126.273 120.200 0.018 0.000 2.502 248 E HA 0.066 4.406 4.350 -0.016 0.000 0.261 248 E C -1.001 175.576 176.600 -0.039 0.000 0.974 248 E CA 0.497 56.877 56.400 -0.033 0.000 0.936 248 E CB 0.604 30.244 29.700 -0.099 0.000 0.926 248 E HN 0.423 nan 8.360 nan 0.000 0.459 249 M N 3.140 122.692 119.600 -0.080 0.000 2.690 249 M HA 0.376 4.847 4.480 -0.016 0.000 0.302 249 M C -1.385 174.653 176.300 -0.438 0.000 1.234 249 M CA -0.819 54.380 55.300 -0.168 0.000 0.853 249 M CB 1.836 34.289 32.600 -0.245 0.000 1.748 249 M HN 0.461 nan 8.290 nan 0.000 0.469 250 Y N 0.444 120.684 120.300 -0.101 0.000 2.499 250 Y HA 0.556 5.097 4.550 -0.015 0.000 0.347 250 Y C -0.448 175.341 175.900 -0.184 0.000 0.987 250 Y CA -0.858 57.185 58.100 -0.095 0.000 1.044 250 Y CB 1.449 39.867 38.460 -0.070 0.000 1.245 250 Y HN 0.470 nan 8.280 nan 0.000 0.461 251 L N 3.951 125.184 121.223 0.016 0.000 2.436 251 L HA 0.452 4.783 4.340 -0.016 0.000 0.265 251 L C -0.140 176.583 176.870 -0.245 0.000 1.168 251 L CA -0.395 54.400 54.840 -0.076 0.000 0.815 251 L CB 0.342 42.535 42.059 0.224 0.000 1.109 251 L HN 0.527 nan 8.230 nan 0.000 0.462 252 R N 3.249 123.427 120.500 -0.538 0.000 2.574 252 R HA 0.570 4.901 4.340 -0.016 0.000 0.288 252 R C -1.506 174.459 176.300 -0.559 0.000 1.004 252 R CA -0.839 54.736 56.100 -0.875 0.000 0.895 252 R CB 2.109 31.202 30.300 -2.011 0.000 1.191 252 R HN 0.471 nan 8.270 nan 0.000 0.444 253 M N 2.312 121.617 119.600 -0.492 0.000 2.093 253 M HA 0.431 4.901 4.480 -0.016 0.000 0.297 253 M C -0.935 175.188 176.300 -0.295 0.000 0.938 253 M CA -0.509 54.590 55.300 -0.336 0.000 0.920 253 M CB 2.314 34.405 32.600 -0.849 0.000 1.517 253 M HN 0.161 nan 8.290 nan 0.000 0.427 254 V N 3.229 123.151 119.914 0.014 0.000 2.841 254 V HA 0.734 4.844 4.120 -0.016 0.000 0.310 254 V C -1.126 175.007 176.094 0.065 0.000 1.090 254 V CA -0.816 61.454 62.300 -0.050 0.000 0.930 254 V CB 2.751 34.675 31.823 0.168 0.000 1.014 254 V HN 0.510 nan 8.190 nan 0.000 0.425 255 V N 4.677 124.573 119.914 -0.029 0.000 2.409 255 V HA 0.592 4.702 4.120 -0.016 0.000 0.290 255 V C -0.243 175.886 176.094 0.058 0.000 1.017 255 V CA -0.316 61.986 62.300 0.004 0.000 0.841 255 V CB 1.548 33.366 31.823 -0.010 0.000 1.003 255 V HN 1.043 nan 8.190 nan 0.000 0.426 256 E N 2.981 123.147 120.200 -0.056 0.000 2.450 256 E HA 0.636 4.977 4.350 -0.016 0.000 0.272 256 E C -1.015 175.379 176.600 -0.343 0.000 0.967 256 E CA -0.859 55.512 56.400 -0.049 0.000 0.818 256 E CB 2.379 32.095 29.700 0.026 0.000 1.401 256 E HN 0.484 nan 8.360 nan 0.000 0.450 257 T N -0.690 113.678 114.554 -0.309 0.000 2.829 257 T HA 0.462 4.802 4.350 -0.016 0.000 0.282 257 T C -0.789 173.720 174.700 -0.319 0.000 0.990 257 T CA -0.559 61.330 62.100 -0.351 0.000 1.028 257 T CB 0.275 69.030 68.868 -0.189 0.000 0.951 257 T HN 0.326 nan 8.240 nan 0.000 0.460 258 Y N 1.334 121.423 120.300 -0.351 0.000 2.334 258 Y HA 0.304 4.845 4.550 -0.016 0.000 0.328 258 Y C 1.277 176.887 175.900 -0.483 0.000 1.130 258 Y CA -1.085 56.690 58.100 -0.541 0.000 1.163 258 Y CB 1.020 38.652 38.460 -1.381 0.000 1.207 258 Y HN 0.655 nan 8.280 nan 0.000 0.471 259 D N 1.753 122.103 120.400 -0.082 0.000 2.221 259 D HA -0.192 4.439 4.640 -0.016 0.000 0.204 259 D C 1.671 177.991 176.300 0.033 0.000 0.982 259 D CA 1.357 55.358 54.000 0.002 0.000 0.857 259 D CB -0.063 40.799 40.800 0.103 0.000 0.934 259 D HN 0.782 nan 8.370 nan 0.000 0.475 260 W N -0.261 121.113 121.300 0.123 0.000 3.256 260 W HA 0.220 4.870 4.660 -0.016 0.000 0.269 260 W C 0.220 176.757 176.519 0.029 0.000 1.310 260 W CA -0.435 56.963 57.345 0.088 0.000 1.673 260 W CB -0.571 28.996 29.460 0.179 0.000 1.115 260 W HN -0.157 nan 8.180 nan 0.000 0.686 261 N N 2.814 121.371 118.700 -0.240 0.000 2.804 261 N HA 0.189 4.920 4.740 -0.016 0.000 0.251 261 N C -2.635 172.874 175.510 -0.001 0.000 1.250 261 N CA -1.280 51.696 53.050 -0.125 0.000 0.820 261 N CB 1.739 40.039 38.487 -0.313 0.000 1.156 261 N HN -0.282 nan 8.380 nan 0.000 0.512 262 P HA 0.089 nan 4.420 nan 0.000 0.277 262 P C -0.038 177.047 177.300 -0.358 0.000 1.276 262 P CA -0.337 62.704 63.100 -0.099 0.000 0.788 262 P CB 1.161 32.806 31.700 -0.093 0.000 1.114 263 V N 1.858 121.463 119.914 -0.515 0.000 2.555 263 V HA 0.137 4.247 4.120 -0.016 0.000 0.286 263 V C -1.682 174.034 176.094 -0.630 0.000 1.044 263 V CA -0.912 60.774 62.300 -1.022 0.000 1.026 263 V CB -0.193 31.298 31.823 -0.554 0.000 0.981 263 V HN 0.604 nan 8.190 nan 0.000 0.480 264 P HA 0.285 nan 4.420 nan 0.000 0.274 264 P C 0.476 177.652 177.300 -0.206 0.000 1.256 264 P CA -0.586 62.326 63.100 -0.313 0.000 0.795 264 P CB 0.804 32.362 31.700 -0.238 0.000 1.038 265 K N 0.311 120.633 120.400 -0.130 0.000 2.283 265 K HA -0.110 4.200 4.320 -0.016 0.000 0.202 265 K C 0.953 177.511 176.600 -0.069 0.000 1.048 265 K CA 1.410 57.643 56.287 -0.089 0.000 0.948 265 K CB -0.221 32.239 32.500 -0.066 0.000 0.742 265 K HN 0.576 nan 8.250 nan 0.000 0.458 266 D N -1.157 119.204 120.400 -0.065 0.000 2.339 266 D HA 0.027 4.657 4.640 -0.016 0.000 0.217 266 D C 1.127 177.412 176.300 -0.025 0.000 1.050 266 D CA 0.743 54.720 54.000 -0.040 0.000 0.856 266 D CB 0.379 41.161 40.800 -0.029 0.000 0.922 266 D HN 0.223 nan 8.370 nan 0.000 0.518 267 G N -0.113 108.664 108.800 -0.039 0.000 2.241 267 G HA2 -0.211 3.739 3.960 -0.016 0.000 0.244 267 G HA3 -0.211 3.739 3.960 -0.016 0.000 0.244 267 G C 1.282 176.256 174.900 0.122 0.000 0.998 267 G CA 0.439 45.563 45.100 0.039 0.000 0.621 267 G HN 1.371 nan 8.290 nan 0.000 0.519 268 G N -0.968 107.859 108.800 0.046 0.000 2.179 268 G HA2 -0.195 3.756 3.960 -0.016 0.000 0.260 268 G HA3 -0.195 3.756 3.960 -0.016 0.000 0.260 268 G C 0.789 175.828 174.900 0.232 0.000 0.977 268 G CA 1.213 46.394 45.100 0.134 0.000 0.641 268 G HN 1.073 nan 8.290 nan 0.000 0.533 269 M N 1.739 121.441 119.600 0.171 0.000 2.685 269 M HA 0.196 4.667 4.480 -0.016 0.000 0.355 269 M C 1.971 178.301 176.300 0.050 0.000 1.197 269 M CA 1.108 56.482 55.300 0.124 0.000 0.947 269 M CB -0.217 32.458 32.600 0.126 0.000 1.346 269 M HN 0.432 nan 8.290 nan 0.000 0.516 270 T N -2.535 112.039 114.554 0.033 0.000 3.113 270 T HA 0.160 4.500 4.350 -0.016 0.000 0.256 270 T C 1.063 175.762 174.700 -0.002 0.000 1.131 270 T CA 0.291 62.396 62.100 0.009 0.000 1.074 270 T CB -0.127 68.741 68.868 0.001 0.000 0.944 270 T HN 0.376 nan 8.240 nan 0.000 0.516 271 G N 1.967 110.765 108.800 -0.004 0.000 2.636 271 G HA2 0.399 4.350 3.960 -0.016 0.000 0.246 271 G HA3 0.399 4.350 3.960 -0.016 0.000 0.246 271 G C 0.245 175.134 174.900 -0.019 0.000 1.216 271 G CA -0.153 44.933 45.100 -0.023 0.000 0.854 271 G HN 0.644 nan 8.290 nan 0.000 0.572 272 S N -0.100 115.585 115.700 -0.025 0.000 2.572 272 S HA 0.034 4.494 4.470 -0.016 0.000 0.267 272 S C 1.501 176.089 174.600 -0.020 0.000 1.361 272 S CA 0.305 58.494 58.200 -0.019 0.000 1.009 272 S CB 1.086 64.275 63.200 -0.019 0.000 0.888 272 S HN 0.738 nan 8.310 nan 0.000 0.553 273 K N 0.381 120.772 120.400 -0.015 0.000 2.063 273 K HA -0.205 4.106 4.320 -0.016 0.000 0.208 273 K C 2.130 178.717 176.600 -0.021 0.000 1.048 273 K CA 1.857 58.135 56.287 -0.015 0.000 0.928 273 K CB -0.350 32.144 32.500 -0.010 0.000 0.713 273 K HN 0.760 nan 8.250 nan 0.000 0.442 274 E N 1.337 121.525 120.200 -0.020 0.000 2.058 274 E HA -0.195 4.146 4.350 -0.016 0.000 0.194 274 E C 1.432 178.006 176.600 -0.044 0.000 0.997 274 E CA 1.964 58.349 56.400 -0.025 0.000 0.801 274 E CB -0.192 29.498 29.700 -0.015 0.000 0.746 274 E HN 0.267 nan 8.360 nan 0.000 0.450 275 D N -0.345 120.025 120.400 -0.050 0.000 2.178 275 D HA -0.105 4.526 4.640 -0.016 0.000 0.201 275 D C 1.529 177.784 176.300 -0.076 0.000 0.980 275 D CA 0.818 54.770 54.000 -0.080 0.000 0.842 275 D CB -0.123 40.621 40.800 -0.093 0.000 0.948 275 D HN 0.177 nan 8.370 nan 0.000 0.472 276 R N -0.391 120.078 120.500 -0.051 0.000 2.313 276 R HA 0.116 4.447 4.340 -0.016 0.000 0.199 276 R C 0.077 176.348 176.300 -0.047 0.000 0.958 276 R CA 0.317 56.391 56.100 -0.043 0.000 1.047 276 R CB 0.396 30.683 30.300 -0.021 0.000 0.955 276 R HN -0.043 nan 8.270 nan 0.000 0.481 277 T N 0.568 115.090 114.554 -0.053 0.000 2.797 277 T HA 0.212 4.552 4.350 -0.016 0.000 0.279 277 T C -0.198 174.452 174.700 -0.084 0.000 0.991 277 T CA -0.297 61.770 62.100 -0.055 0.000 0.979 277 T CB 2.225 71.067 68.868 -0.043 0.000 0.943 277 T HN -0.133 nan 8.240 nan 0.000 0.444 278 T N 3.717 118.218 114.554 -0.088 0.000 2.771 278 T HA 0.447 4.788 4.350 -0.016 0.000 0.291 278 T C 0.080 174.656 174.700 -0.208 0.000 0.954 278 T CA -0.360 61.635 62.100 -0.175 0.000 1.045 278 T CB 0.630 69.421 68.868 -0.129 0.000 0.917 278 T HN 0.497 nan 8.240 nan 0.000 0.484 279 T N 4.000 118.378 114.554 -0.294 0.000 2.792 279 T HA 0.442 4.782 4.350 -0.016 0.000 0.280 279 T C -0.978 173.605 174.700 -0.195 0.000 0.990 279 T CA -0.480 61.544 62.100 -0.125 0.000 0.960 279 T CB 0.415 69.312 68.868 0.047 0.000 0.939 279 T HN 0.433 nan 8.240 nan 0.000 0.439 280 Y N 2.606 122.862 120.300 -0.074 0.000 2.356 280 Y HA 0.323 4.863 4.550 -0.017 0.000 0.334 280 Y C 1.430 177.283 175.900 -0.078 0.000 0.958 280 Y CA -1.067 56.964 58.100 -0.116 0.000 1.196 280 Y CB 0.779 39.088 38.460 -0.251 0.000 1.137 280 Y HN 0.525 nan 8.280 nan 0.000 0.485 281 N N 3.230 121.897 118.700 -0.054 0.000 2.309 281 N HA -0.098 4.632 4.740 -0.016 0.000 0.182 281 N C -0.406 175.259 175.510 0.259 0.000 1.018 281 N CA 1.087 54.091 53.050 -0.075 0.000 0.876 281 N CB 0.172 38.418 38.487 -0.402 0.000 0.972 281 N HN 0.764 nan 8.380 nan 0.000 0.434 282 W N -2.610 118.835 121.300 0.242 0.000 3.064 282 W HA 0.484 5.148 4.660 0.007 0.000 0.328 282 W C -1.907 174.727 176.519 0.193 0.000 1.210 282 W CA -0.760 56.710 57.345 0.209 0.000 1.178 282 W CB 0.536 30.019 29.460 0.038 0.000 1.416 282 W HN -0.486 nan 8.180 nan 0.000 0.568 283 V N 2.389 122.612 119.914 0.516 0.000 2.577 283 V HA 0.593 4.704 4.120 -0.016 0.000 0.303 283 V C -0.409 175.921 176.094 0.392 0.000 1.042 283 V CA -0.811 61.758 62.300 0.448 0.000 0.872 283 V CB 1.951 34.013 31.823 0.399 0.000 0.998 283 V HN 0.561 nan 8.190 nan 0.000 0.423 284 R N 2.588 123.344 120.500 0.426 0.000 2.575 284 R HA 0.746 5.077 4.340 -0.016 0.000 0.293 284 R C -1.064 175.244 176.300 0.014 0.000 0.983 284 R CA -0.467 55.653 56.100 0.033 0.000 0.887 284 R CB 2.371 32.655 30.300 -0.027 0.000 1.184 284 R HN 0.675 nan 8.270 nan 0.000 0.445 285 S N 1.735 117.254 115.700 -0.302 0.000 2.513 285 S HA 0.621 5.082 4.470 -0.016 0.000 0.299 285 S C -1.443 172.885 174.600 -0.453 0.000 1.087 285 S CA -0.736 57.317 58.200 -0.245 0.000 1.012 285 S CB 1.069 64.271 63.200 0.003 0.000 1.044 285 S HN 0.402 nan 8.310 nan 0.000 0.485 286 W N 0.938 122.133 121.300 -0.176 0.000 3.127 286 W HA 0.526 5.169 4.660 -0.028 0.000 0.330 286 W C -0.438 176.158 176.519 0.129 0.000 1.187 286 W CA -0.744 56.623 57.345 0.037 0.000 1.198 286 W CB 1.054 30.582 29.460 0.113 0.000 1.408 286 W HN 0.424 nan 8.180 nan 0.000 0.529 287 Q N 1.592 121.650 119.800 0.430 0.000 2.266 287 Q HA 0.613 4.944 4.340 -0.016 0.000 0.261 287 Q C -1.281 174.937 176.000 0.362 0.000 0.985 287 Q CA -1.379 54.638 55.803 0.357 0.000 0.873 287 Q CB 2.549 31.407 28.738 0.201 0.000 1.306 287 Q HN 0.389 nan 8.270 nan 0.000 0.447 288 L N 3.316 124.661 121.223 0.204 0.000 2.264 288 L HA 0.455 4.785 4.340 -0.016 0.000 0.289 288 L C -0.987 175.830 176.870 -0.087 0.000 1.044 288 L CA -0.389 54.344 54.840 -0.178 0.000 0.807 288 L CB 1.181 43.035 42.059 -0.342 0.000 1.192 288 L HN 0.473 nan 8.230 nan 0.000 0.425 289 V N 1.249 121.092 119.914 -0.120 0.000 2.864 289 V HA 0.730 4.841 4.120 -0.016 0.000 0.314 289 V C -0.383 175.659 176.094 -0.086 0.000 1.073 289 V CA -0.843 61.423 62.300 -0.058 0.000 0.956 289 V CB 1.842 33.660 31.823 -0.008 0.000 1.023 289 V HN 0.650 nan 8.190 nan 0.000 0.435 290 D N 0.000 120.369 120.400 -0.052 0.000 6.856 290 D HA 0.000 4.631 4.640 -0.016 0.000 0.175 290 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 290 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 290 D HN 0.000 nan 8.370 nan 0.000 0.683