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 3fuy_1_C DATA FIRST_RESID 3 DATA SEQUENCE SVNTSFLSPS LVTIRDFDNG QFAVLRIGRT GFPADKGDID LCLDKXKGVR DATA SEQUENCE DAQQSIGDDT EFGFKGPHIR IRCVDIDDKH TYNAXVYVDL IVGTGASEVE DATA SEQUENCE RETAEELAKE KLRAALQVDI ADEHSCVTQF EXKLREELLS SDSFHPDKDE DATA SEQUENCE YYKDFL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.753 174.600 0.255 0.000 1.055 3 S CA 0.000 58.308 58.200 0.181 0.000 1.107 3 S CB 0.000 63.261 63.200 0.102 0.000 0.593 4 V N 3.594 123.605 119.914 0.162 0.000 2.531 4 V HA 0.628 4.746 4.120 -0.002 0.000 0.301 4 V C -1.075 175.059 176.094 0.066 0.000 1.034 4 V CA -0.635 61.705 62.300 0.067 0.000 0.865 4 V CB 1.725 33.551 31.823 0.006 0.000 0.995 4 V HN 0.542 nan 8.190 nan 0.000 0.424 5 N N 2.519 121.215 118.700 -0.006 0.000 2.417 5 N HA 0.425 5.163 4.740 -0.002 0.000 0.274 5 N C -0.962 174.497 175.510 -0.085 0.000 0.987 5 N CA -0.145 52.914 53.050 0.016 0.000 0.912 5 N CB 2.023 40.572 38.487 0.103 0.000 1.177 5 N HN 0.651 nan 8.380 nan 0.000 0.490 6 T N 1.711 116.237 114.554 -0.047 0.000 2.807 6 T HA 0.483 4.832 4.350 -0.002 0.000 0.279 6 T C -0.805 173.873 174.700 -0.038 0.000 0.993 6 T CA -0.381 61.663 62.100 -0.093 0.000 0.970 6 T CB 1.064 69.894 68.868 -0.063 0.000 0.950 6 T HN 0.367 nan 8.240 nan 0.000 0.441 7 S N 1.849 117.490 115.700 -0.098 0.000 2.547 7 S HA 0.581 5.050 4.470 -0.002 0.000 0.281 7 S C -1.129 173.421 174.600 -0.084 0.000 1.118 7 S CA -0.733 57.463 58.200 -0.006 0.000 0.947 7 S CB 0.932 64.135 63.200 0.004 0.000 1.053 7 S HN 0.572 nan 8.310 nan 0.000 0.482 8 F N 2.578 122.524 119.950 -0.006 0.000 2.390 8 F HA 0.333 4.860 4.527 -0.001 0.000 0.361 8 F C 1.288 177.094 175.800 0.009 0.000 1.124 8 F CA -0.451 57.550 58.000 0.001 0.000 1.149 8 F CB 0.504 39.507 39.000 0.006 0.000 1.160 8 F HN 0.504 nan 8.300 nan 0.000 0.501 9 L N 1.898 123.180 121.223 0.099 0.000 2.341 9 L HA 0.078 4.417 4.340 -0.002 0.000 0.214 9 L C 0.798 177.733 176.870 0.109 0.000 1.115 9 L CA 0.391 55.282 54.840 0.086 0.000 0.820 9 L CB -0.395 41.693 42.059 0.048 0.000 0.944 9 L HN 0.660 nan 8.230 nan 0.000 0.452 10 S N -3.172 112.621 115.700 0.154 0.000 2.636 10 S HA 0.361 4.830 4.470 -0.002 0.000 0.268 10 S C -2.505 172.252 174.600 0.261 0.000 1.159 10 S CA -0.938 57.356 58.200 0.156 0.000 0.815 10 S CB 1.260 64.522 63.200 0.103 0.000 1.130 10 S HN -0.316 nan 8.310 nan 0.000 0.471 11 P HA -0.049 nan 4.420 nan 0.000 0.216 11 P C 1.207 178.694 177.300 0.312 0.000 1.150 11 P CA 2.017 65.272 63.100 0.259 0.000 0.843 11 P CB -0.080 31.705 31.700 0.141 0.000 0.787 12 S N -2.740 113.074 115.700 0.191 0.000 2.554 12 S HA 0.250 4.719 4.470 -0.002 0.000 0.226 12 S C 0.232 174.870 174.600 0.063 0.000 0.980 12 S CA -0.347 57.934 58.200 0.134 0.000 0.939 12 S CB -0.463 62.800 63.200 0.106 0.000 0.832 12 S HN -0.034 nan 8.310 nan 0.000 0.486 13 L N 1.864 123.113 121.223 0.044 0.000 2.406 13 L HA 0.699 5.038 4.340 -0.002 0.000 0.270 13 L C -1.467 175.327 176.870 -0.126 0.000 0.982 13 L CA -0.528 54.301 54.840 -0.019 0.000 0.843 13 L CB 1.903 43.977 42.059 0.026 0.000 1.225 13 L HN 0.071 nan 8.230 nan 0.000 0.412 14 V N 2.807 122.581 119.914 -0.233 0.000 2.588 14 V HA 0.624 4.743 4.120 -0.002 0.000 0.304 14 V C 0.017 175.936 176.094 -0.292 0.000 1.042 14 V CA -0.441 61.614 62.300 -0.408 0.000 0.877 14 V CB 2.266 33.692 31.823 -0.661 0.000 0.996 14 V HN 0.804 nan 8.190 nan 0.000 0.425 15 T N 2.824 117.210 114.554 -0.281 0.000 2.837 15 T HA 0.792 5.141 4.350 -0.002 0.000 0.285 15 T C -0.590 173.821 174.700 -0.481 0.000 0.984 15 T CA -0.429 61.445 62.100 -0.377 0.000 1.049 15 T CB 1.021 69.757 68.868 -0.221 0.000 0.947 15 T HN 0.411 nan 8.240 nan 0.000 0.472 16 I N 2.903 123.061 120.570 -0.685 0.000 2.439 16 I HA 0.406 4.575 4.170 -0.002 0.000 0.283 16 I C -0.292 175.406 176.117 -0.699 0.000 1.023 16 I CA -0.987 59.992 61.300 -0.535 0.000 1.100 16 I CB 1.735 39.518 38.000 -0.362 0.000 1.238 16 I HN 0.493 nan 8.210 nan 0.000 0.445 17 R N 5.160 125.332 120.500 -0.546 0.000 2.265 17 R HA 0.301 4.640 4.340 -0.002 0.000 0.328 17 R C -0.974 175.060 176.300 -0.443 0.000 0.969 17 R CA -0.511 55.286 56.100 -0.505 0.000 0.832 17 R CB 0.628 30.650 30.300 -0.463 0.000 1.139 17 R HN 0.433 nan 8.270 nan 0.000 0.457 18 D N 5.077 125.294 120.400 -0.305 0.000 2.443 18 D HA 0.105 4.744 4.640 -0.002 0.000 0.221 18 D C 0.166 176.392 176.300 -0.124 0.000 1.097 18 D CA -0.413 53.489 54.000 -0.164 0.000 0.865 18 D CB 0.251 41.007 40.800 -0.074 0.000 1.034 18 D HN 0.455 nan 8.370 nan 0.000 0.511 19 F N 1.683 121.642 119.950 0.015 0.000 2.163 19 F HA -0.081 4.445 4.527 -0.002 0.000 0.297 19 F C 1.996 177.811 175.800 0.026 0.000 1.094 19 F CA 0.686 58.701 58.000 0.024 0.000 1.290 19 F CB -0.055 38.955 39.000 0.016 0.000 1.017 19 F HN 0.312 nan 8.300 nan 0.000 0.483 20 D N -0.210 120.319 120.400 0.215 0.000 2.123 20 D HA -0.156 4.483 4.640 -0.002 0.000 0.196 20 D C 1.576 177.930 176.300 0.090 0.000 0.992 20 D CA 1.258 55.333 54.000 0.126 0.000 0.833 20 D CB -0.366 40.487 40.800 0.090 0.000 0.954 20 D HN 0.238 nan 8.370 nan 0.000 0.455 21 N N -0.506 118.237 118.700 0.072 0.000 2.236 21 N HA 0.113 4.851 4.740 -0.002 0.000 0.196 21 N C 0.695 176.242 175.510 0.063 0.000 1.114 21 N CA 0.600 53.682 53.050 0.053 0.000 0.859 21 N CB 1.168 39.675 38.487 0.033 0.000 0.982 21 N HN 0.122 nan 8.380 nan 0.000 0.493 22 G N 1.851 110.698 108.800 0.079 0.000 2.350 22 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.298 22 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.298 22 G C -0.313 174.644 174.900 0.095 0.000 1.037 22 G CA 0.302 45.459 45.100 0.096 0.000 1.074 22 G HN 0.379 nan 8.290 nan 0.000 0.511 23 Q N -1.621 118.214 119.800 0.058 0.000 2.433 23 Q HA 0.802 5.141 4.340 -0.002 0.000 0.279 23 Q C -1.039 175.012 176.000 0.085 0.000 1.105 23 Q CA -0.995 54.861 55.803 0.089 0.000 0.815 23 Q CB 2.407 31.179 28.738 0.055 0.000 1.403 23 Q HN 0.378 nan 8.270 nan 0.000 0.435 24 F N 0.501 120.435 119.950 -0.028 0.000 2.561 24 F HA 0.754 5.280 4.527 -0.002 0.000 0.313 24 F C -1.530 174.262 175.800 -0.013 0.000 1.126 24 F CA -0.468 57.452 58.000 -0.133 0.000 0.918 24 F CB 1.548 40.356 39.000 -0.320 0.000 1.199 24 F HN 0.629 nan 8.300 nan 0.000 0.444 25 A N 4.454 127.081 122.820 -0.322 0.000 2.475 25 A HA 0.779 5.098 4.320 -0.002 0.000 0.301 25 A C -1.932 175.480 177.584 -0.287 0.000 1.059 25 A CA -0.739 51.233 52.037 -0.108 0.000 0.710 25 A CB 1.683 20.618 19.000 -0.110 0.000 1.288 25 A HN 0.534 nan 8.150 nan 0.000 0.408 26 V N 2.243 122.119 119.914 -0.064 0.000 2.370 26 V HA 0.395 4.514 4.120 -0.002 0.000 0.279 26 V C -0.399 175.635 176.094 -0.101 0.000 1.029 26 V CA -0.398 61.859 62.300 -0.072 0.000 0.870 26 V CB 1.078 32.962 31.823 0.102 0.000 0.984 26 V HN 0.770 nan 8.190 nan 0.000 0.451 27 L N 6.547 127.687 121.223 -0.138 0.000 2.264 27 L HA 0.613 4.952 4.340 -0.002 0.000 0.289 27 L C -0.121 176.706 176.870 -0.072 0.000 1.044 27 L CA 0.160 54.932 54.840 -0.113 0.000 0.807 27 L CB 0.813 42.779 42.059 -0.155 0.000 1.192 27 L HN 0.728 nan 8.230 nan 0.000 0.425 28 R N 5.828 126.315 120.500 -0.022 0.000 2.561 28 R HA 0.507 4.846 4.340 -0.002 0.000 0.297 28 R C -1.354 174.957 176.300 0.018 0.000 0.969 28 R CA -0.790 55.318 56.100 0.012 0.000 0.879 28 R CB 1.236 31.566 30.300 0.051 0.000 1.178 28 R HN 0.643 nan 8.270 nan 0.000 0.445 29 I N 5.556 126.142 120.570 0.026 0.000 2.317 29 I HA 0.192 4.360 4.170 -0.002 0.000 0.286 29 I C 1.223 177.336 176.117 -0.007 0.000 1.119 29 I CA -0.037 61.275 61.300 0.021 0.000 1.228 29 I CB 0.144 38.181 38.000 0.062 0.000 1.476 29 I HN 0.952 nan 8.210 nan 0.000 0.514 30 G N 4.537 113.335 108.800 -0.004 0.000 2.404 30 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.214 30 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.214 30 G C 1.672 176.546 174.900 -0.043 0.000 1.189 30 G CA 0.184 45.283 45.100 -0.000 0.000 0.789 30 G HN 0.447 nan 8.290 nan 0.000 0.533 31 R N 0.094 120.551 120.500 -0.072 0.000 2.080 31 R HA -0.111 4.228 4.340 -0.002 0.000 0.236 31 R C 2.920 179.101 176.300 -0.198 0.000 1.137 31 R CA 2.265 58.300 56.100 -0.108 0.000 0.943 31 R CB -0.478 29.756 30.300 -0.110 0.000 0.846 31 R HN 0.512 nan 8.270 nan 0.000 0.431 32 T N -3.985 110.351 114.554 -0.364 0.000 3.035 32 T HA 0.150 4.499 4.350 -0.002 0.000 0.259 32 T C 1.406 175.867 174.700 -0.397 0.000 1.078 32 T CA 0.674 62.360 62.100 -0.691 0.000 1.132 32 T CB 0.327 68.111 68.868 -1.806 0.000 0.900 32 T HN 0.468 nan 8.240 nan 0.000 0.480 33 G N 1.438 110.130 108.800 -0.180 0.000 2.166 33 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.260 33 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.260 33 G C -0.073 174.948 174.900 0.201 0.000 0.986 33 G CA 0.058 45.171 45.100 0.021 0.000 0.683 33 G HN 0.499 nan 8.290 nan 0.000 0.527 34 F N 0.825 120.801 119.950 0.042 0.000 2.496 34 F HA 0.406 4.932 4.527 -0.001 0.000 0.344 34 F C -1.305 174.538 175.800 0.071 0.000 1.155 34 F CA -2.743 55.285 58.000 0.046 0.000 1.302 34 F CB -0.247 38.776 39.000 0.039 0.000 1.159 34 F HN -0.103 nan 8.300 nan 0.000 0.595 35 P HA 0.210 nan 4.420 nan 0.000 0.271 35 P C -0.916 176.531 177.300 0.245 0.000 1.216 35 P CA -0.359 62.872 63.100 0.218 0.000 0.776 35 P CB 0.440 32.209 31.700 0.114 0.000 0.881 36 A N 2.877 125.888 122.820 0.319 0.000 2.477 36 A HA 0.376 4.694 4.320 -0.002 0.000 0.246 36 A C 0.351 178.106 177.584 0.285 0.000 1.078 36 A CA 0.031 52.230 52.037 0.271 0.000 0.770 36 A CB -0.377 18.729 19.000 0.176 0.000 1.011 36 A HN 0.631 nan 8.150 nan 0.000 0.494 37 D N 1.146 121.658 120.400 0.186 0.000 2.621 37 D HA 0.320 4.959 4.640 -0.002 0.000 0.255 37 D C 0.574 176.946 176.300 0.120 0.000 1.122 37 D CA -0.660 53.423 54.000 0.139 0.000 1.096 37 D CB 0.559 41.408 40.800 0.081 0.000 1.282 37 D HN 0.339 nan 8.370 nan 0.000 0.619 38 K N -0.615 119.837 120.400 0.087 0.000 2.097 38 K HA -0.015 4.304 4.320 -0.002 0.000 0.206 38 K C 1.960 178.594 176.600 0.056 0.000 1.049 38 K CA 1.331 57.661 56.287 0.072 0.000 0.933 38 K CB -0.465 32.068 32.500 0.056 0.000 0.717 38 K HN 0.579 nan 8.250 nan 0.000 0.442 39 G N 1.793 110.626 108.800 0.055 0.000 2.418 39 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 39 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 39 G C 0.996 175.932 174.900 0.060 0.000 1.158 39 G CA 1.093 46.226 45.100 0.054 0.000 0.771 39 G HN 0.209 nan 8.290 nan 0.000 0.545 40 D N 0.631 121.094 120.400 0.106 0.000 2.144 40 D HA -0.078 4.561 4.640 -0.002 0.000 0.199 40 D C 2.486 178.786 176.300 -0.000 0.000 0.984 40 D CA 0.562 54.624 54.000 0.104 0.000 0.834 40 D CB -0.139 40.735 40.800 0.123 0.000 0.955 40 D HN 0.396 nan 8.370 nan 0.000 0.465 41 I N 1.029 121.598 120.570 -0.000 0.000 2.286 41 I HA -0.198 3.970 4.170 -0.002 0.000 0.245 41 I C 1.913 177.996 176.117 -0.057 0.000 1.104 41 I CA 0.853 62.129 61.300 -0.040 0.000 1.397 41 I CB -0.051 37.938 38.000 -0.017 0.000 1.072 41 I HN -0.173 nan 8.210 nan 0.000 0.417 42 D N 0.753 121.125 120.400 -0.047 0.000 2.123 42 D HA -0.191 4.448 4.640 -0.002 0.000 0.196 42 D C 2.049 178.227 176.300 -0.203 0.000 0.992 42 D CA 1.234 55.197 54.000 -0.062 0.000 0.833 42 D CB -0.254 40.547 40.800 0.001 0.000 0.954 42 D HN 0.168 nan 8.370 nan 0.000 0.455 43 L N 0.489 121.508 121.223 -0.339 0.000 2.017 43 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 43 L C 2.540 179.298 176.870 -0.187 0.000 1.073 43 L CA 1.617 56.209 54.840 -0.414 0.000 0.745 43 L CB -0.813 41.080 42.059 -0.276 0.000 0.894 43 L HN 0.135 nan 8.230 nan 0.000 0.432 44 C N -0.569 118.651 119.300 -0.133 0.000 2.413 44 C HA -0.181 4.278 4.460 -0.002 0.000 0.276 44 C C 2.774 177.714 174.990 -0.083 0.000 1.236 44 C CA 1.148 60.104 59.018 -0.103 0.000 1.735 44 C CB -1.143 26.531 27.740 -0.109 0.000 2.031 44 C HN 0.614 nan 8.230 nan 0.000 0.474 45 L N 0.474 121.652 121.223 -0.075 0.000 2.042 45 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 45 L C 2.361 179.221 176.870 -0.016 0.000 1.076 45 L CA 1.893 56.706 54.840 -0.044 0.000 0.749 45 L CB -0.781 41.262 42.059 -0.026 0.000 0.893 45 L HN 0.385 nan 8.230 nan 0.000 0.432 46 D N -0.533 119.865 120.400 -0.004 0.000 2.183 46 D HA -0.051 4.588 4.640 -0.002 0.000 0.203 46 D C 1.162 177.473 176.300 0.020 0.000 0.969 46 D CA 0.825 54.853 54.000 0.047 0.000 0.842 46 D CB 0.108 41.008 40.800 0.168 0.000 0.957 46 D HN 0.125 nan 8.370 nan 0.000 0.484 50 G N 1.465 110.260 108.800 -0.009 0.000 2.418 50 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.217 50 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.217 50 G C 1.315 176.189 174.900 -0.043 0.000 1.158 50 G CA 1.342 46.429 45.100 -0.022 0.000 0.771 50 G HN 0.109 nan 8.290 nan 0.000 0.545 51 V N 2.096 121.982 119.914 -0.047 0.000 2.295 51 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 51 V C 2.954 179.029 176.094 -0.032 0.000 1.049 51 V CA 2.334 64.599 62.300 -0.058 0.000 1.024 51 V CB -0.545 31.249 31.823 -0.049 0.000 0.648 51 V HN 0.633 nan 8.190 nan 0.000 0.447 52 R N 0.225 120.716 120.500 -0.014 0.000 2.148 52 R HA -0.135 4.204 4.340 -0.002 0.000 0.227 52 R C 1.658 177.949 176.300 -0.014 0.000 1.103 52 R CA 1.794 57.892 56.100 -0.004 0.000 0.983 52 R CB -0.636 29.667 30.300 0.005 0.000 0.874 52 R HN 0.378 nan 8.270 nan 0.000 0.451 53 D N 1.676 122.065 120.400 -0.018 0.000 2.097 53 D HA -0.067 4.572 4.640 -0.002 0.000 0.197 53 D C 2.069 178.354 176.300 -0.025 0.000 0.984 53 D CA 1.780 55.769 54.000 -0.019 0.000 0.826 53 D CB -0.326 40.465 40.800 -0.015 0.000 0.973 53 D HN 0.382 nan 8.370 nan 0.000 0.460 54 A N 0.838 123.635 122.820 -0.037 0.000 1.883 54 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 54 A C 2.163 179.730 177.584 -0.029 0.000 1.186 54 A CA 2.201 54.210 52.037 -0.046 0.000 0.624 54 A CB -0.759 18.189 19.000 -0.086 0.000 0.822 54 A HN 0.178 nan 8.150 nan 0.000 0.444 55 Q N -0.156 119.632 119.800 -0.020 0.000 2.014 55 Q HA -0.271 4.067 4.340 -0.002 0.000 0.207 55 Q C 2.215 178.205 176.000 -0.015 0.000 0.993 55 Q CA 2.604 58.407 55.803 -0.001 0.000 0.850 55 Q CB -0.578 28.166 28.738 0.009 0.000 0.916 55 Q HN 0.743 nan 8.270 nan 0.000 0.417 56 Q N -0.881 118.899 119.800 -0.034 0.000 2.297 56 Q HA -0.162 4.177 4.340 -0.002 0.000 0.208 56 Q C 1.906 177.891 176.000 -0.024 0.000 0.981 56 Q CA 1.537 57.313 55.803 -0.045 0.000 0.876 56 Q CB -0.262 28.453 28.738 -0.039 0.000 0.921 56 Q HN 0.413 nan 8.270 nan 0.000 0.446 57 S N -0.588 115.104 115.700 -0.014 0.000 2.414 57 S HA -0.030 4.439 4.470 -0.002 0.000 0.227 57 S C 1.613 176.217 174.600 0.007 0.000 1.022 57 S CA 0.369 58.565 58.200 -0.006 0.000 0.958 57 S CB 0.055 63.249 63.200 -0.010 0.000 0.797 57 S HN 0.349 nan 8.310 nan 0.000 0.493 58 I N 0.924 121.505 120.570 0.018 0.000 2.406 58 I HA 0.221 4.390 4.170 -0.002 0.000 0.249 58 I C 1.170 177.341 176.117 0.090 0.000 1.122 58 I CA 1.039 62.365 61.300 0.045 0.000 1.431 58 I CB -0.096 37.938 38.000 0.056 0.000 1.087 58 I HN 0.389 nan 8.210 nan 0.000 0.424 59 G N -0.176 108.672 108.800 0.079 0.000 2.322 59 G HA2 0.015 3.974 3.960 -0.002 0.000 0.289 59 G HA3 0.015 3.974 3.960 -0.002 0.000 0.289 59 G C -1.469 173.325 174.900 -0.176 0.000 1.687 59 G CA -0.901 44.250 45.100 0.086 0.000 0.944 59 G HN -0.113 nan 8.290 nan 0.000 0.718 60 D N 1.030 121.280 120.400 -0.250 0.000 2.412 60 D HA 0.145 4.784 4.640 -0.002 0.000 0.257 60 D C 1.081 176.803 176.300 -0.963 0.000 1.217 60 D CA 0.244 54.005 54.000 -0.398 0.000 0.897 60 D CB 1.064 41.737 40.800 -0.211 0.000 1.132 60 D HN 0.437 nan 8.370 nan 0.000 0.493 61 D N 1.583 121.437 120.400 -0.911 0.000 2.340 61 D HA -0.054 4.585 4.640 -0.002 0.000 0.220 61 D C 1.086 177.153 176.300 -0.389 0.000 1.039 61 D CA 0.103 53.455 54.000 -1.080 0.000 0.866 61 D CB 0.060 40.603 40.800 -0.429 0.000 0.913 61 D HN 0.227 nan 8.370 nan 0.000 0.523 62 T N 0.617 115.008 114.554 -0.272 0.000 2.937 62 T HA -0.073 4.276 4.350 -0.002 0.000 0.260 62 T C 0.763 175.455 174.700 -0.015 0.000 1.051 62 T CA 0.278 62.328 62.100 -0.084 0.000 1.141 62 T CB -0.108 68.725 68.868 -0.057 0.000 0.879 62 T HN 0.454 nan 8.240 nan 0.000 0.459 63 E N 1.944 122.115 120.200 -0.048 0.000 2.414 63 E HA 0.023 4.372 4.350 -0.002 0.000 0.263 63 E C -0.543 176.150 176.600 0.155 0.000 1.000 63 E CA -0.431 56.005 56.400 0.061 0.000 0.914 63 E CB 0.288 30.013 29.700 0.043 0.000 0.948 63 E HN 0.279 nan 8.360 nan 0.000 0.444 64 F N 2.808 122.798 119.950 0.067 0.000 2.572 64 F HA 0.297 4.823 4.527 -0.002 0.000 0.370 64 F C 1.462 177.325 175.800 0.104 0.000 1.103 64 F CA 1.615 59.669 58.000 0.089 0.000 1.286 64 F CB 0.602 39.641 39.000 0.064 0.000 1.105 64 F HN 0.793 nan 8.300 nan 0.000 0.583 65 G N 4.748 113.070 108.800 -0.797 0.000 2.234 65 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.235 65 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.235 65 G C 0.302 175.097 174.900 -0.176 0.000 0.997 65 G CA -0.158 44.610 45.100 -0.552 0.000 0.623 65 G HN 0.874 nan 8.290 nan 0.000 0.514 66 F N 3.241 123.076 119.950 -0.191 0.000 2.439 66 F HA 0.149 4.675 4.527 -0.002 0.000 0.417 66 F C 1.898 177.611 175.800 -0.146 0.000 0.957 66 F CA 0.997 58.919 58.000 -0.130 0.000 1.146 66 F CB 0.521 39.465 39.000 -0.093 0.000 0.911 66 F HN 0.429 nan 8.300 nan 0.000 0.531 67 K N 4.738 124.783 120.400 -0.593 0.000 2.426 67 K HA 0.463 4.782 4.320 -0.002 0.000 0.193 67 K C 0.947 177.095 176.600 -0.753 0.000 1.028 67 K CA 0.425 56.396 56.287 -0.525 0.000 1.047 67 K CB -0.258 32.046 32.500 -0.327 0.000 0.821 67 K HN 0.915 nan 8.250 nan 0.000 0.513 68 G N 1.651 109.518 108.800 -1.554 0.000 2.660 68 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.247 68 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.247 68 G C -2.941 171.503 174.900 -0.759 0.000 1.328 68 G CA -0.580 43.787 45.100 -1.222 0.000 0.884 68 G HN 0.189 nan 8.290 nan 0.000 0.531 69 P HA 0.469 nan 4.420 nan 0.000 0.281 69 P C -0.702 176.505 177.300 -0.155 0.000 1.281 69 P CA -0.639 62.311 63.100 -0.249 0.000 0.811 69 P CB 0.591 32.229 31.700 -0.105 0.000 1.154 70 H N 0.109 119.224 119.070 0.075 0.000 2.489 70 H HA 0.410 4.965 4.556 -0.002 0.000 0.322 70 H C -0.182 175.190 175.328 0.072 0.000 1.091 70 H CA -0.210 55.932 56.048 0.158 0.000 1.291 70 H CB 0.873 30.756 29.762 0.202 0.000 1.436 70 H HN 0.247 nan 8.280 nan 0.000 0.480 71 I N 4.771 125.440 120.570 0.165 0.000 2.354 71 I HA 0.245 4.414 4.170 -0.002 0.000 0.286 71 I C -0.089 176.070 176.117 0.070 0.000 1.007 71 I CA -0.685 60.656 61.300 0.068 0.000 1.167 71 I CB 0.638 38.638 38.000 0.000 0.000 1.320 71 I HN 0.221 nan 8.210 nan 0.000 0.458 72 R N 6.194 126.725 120.500 0.051 0.000 2.534 72 R HA 0.532 4.871 4.340 -0.002 0.000 0.301 72 R C -0.597 175.713 176.300 0.018 0.000 0.961 72 R CA -0.972 55.161 56.100 0.056 0.000 0.871 72 R CB 2.574 32.915 30.300 0.069 0.000 1.170 72 R HN 0.638 nan 8.270 nan 0.000 0.446 73 I N 2.877 123.467 120.570 0.033 0.000 2.634 73 I HA 0.030 4.199 4.170 -0.002 0.000 0.284 73 I C 0.825 176.958 176.117 0.027 0.000 1.124 73 I CA 0.172 61.478 61.300 0.011 0.000 1.417 73 I CB 0.616 38.622 38.000 0.010 0.000 1.396 73 I HN 0.425 nan 8.210 nan 0.000 0.571 74 R N 4.640 125.088 120.500 -0.087 0.000 2.215 74 R HA 0.267 4.606 4.340 -0.002 0.000 0.190 74 R C -0.372 175.771 176.300 -0.262 0.000 0.968 74 R CA 0.302 56.271 56.100 -0.218 0.000 1.122 74 R CB 0.036 30.043 30.300 -0.489 0.000 1.151 74 R HN 0.646 nan 8.270 nan 0.000 0.582 75 C N 0.728 119.782 119.300 -0.409 0.000 2.985 75 C HA 0.614 5.073 4.460 -0.002 0.000 0.332 75 C C -1.239 173.700 174.990 -0.084 0.000 1.164 75 C CA -0.545 58.247 59.018 -0.377 0.000 1.347 75 C CB 1.559 28.708 27.740 -0.986 0.000 1.764 75 C HN 0.105 nan 8.230 nan 0.000 0.489 76 V N 5.249 125.133 119.914 -0.049 0.000 2.350 76 V HA 0.396 4.515 4.120 -0.002 0.000 0.285 76 V C -0.491 175.613 176.094 0.017 0.000 1.014 76 V CA 0.028 62.320 62.300 -0.013 0.000 0.831 76 V CB 1.330 33.117 31.823 -0.060 0.000 1.000 76 V HN 0.860 nan 8.190 nan 0.000 0.433 77 D N 5.315 125.766 120.400 0.085 0.000 2.373 77 D HA 0.406 5.045 4.640 -0.002 0.000 0.227 77 D C -0.367 175.940 176.300 0.011 0.000 1.091 77 D CA -0.205 53.852 54.000 0.094 0.000 0.840 77 D CB 1.145 42.092 40.800 0.244 0.000 1.060 77 D HN 0.399 nan 8.370 nan 0.000 0.502 78 I N 2.775 123.332 120.570 -0.022 0.000 2.353 78 I HA 0.125 4.294 4.170 -0.002 0.000 0.293 78 I C 0.147 176.236 176.117 -0.047 0.000 0.992 78 I CA -0.641 60.614 61.300 -0.075 0.000 1.268 78 I CB 1.408 39.367 38.000 -0.068 0.000 1.387 78 I HN 0.256 nan 8.210 nan 0.000 0.478 79 D N 6.483 126.845 120.400 -0.063 0.000 2.427 79 D HA 0.127 4.766 4.640 -0.002 0.000 0.226 79 D C -0.217 176.090 176.300 0.011 0.000 1.076 79 D CA -0.490 53.485 54.000 -0.042 0.000 0.849 79 D CB 0.905 41.687 40.800 -0.030 0.000 1.052 79 D HN 0.512 nan 8.370 nan 0.000 0.515 80 D N 2.750 123.162 120.400 0.020 0.000 2.538 80 D HA 0.046 4.685 4.640 -0.002 0.000 0.231 80 D C 1.055 177.378 176.300 0.038 0.000 1.229 80 D CA -0.335 53.755 54.000 0.149 0.000 0.828 80 D CB 0.359 41.319 40.800 0.267 0.000 1.035 80 D HN 0.339 nan 8.370 nan 0.000 0.495 81 K N 0.099 120.431 120.400 -0.112 0.000 1.967 81 K HA -0.128 4.191 4.320 -0.002 0.000 0.212 81 K C 1.289 177.741 176.600 -0.247 0.000 1.044 81 K CA 1.183 57.310 56.287 -0.267 0.000 0.942 81 K CB 0.111 32.342 32.500 -0.449 0.000 0.726 81 K HN 0.158 nan 8.250 nan 0.000 0.440 82 H N -1.345 117.766 119.070 0.067 0.000 2.557 82 H HA 0.217 4.772 4.556 -0.002 0.000 0.281 82 H C 0.601 175.977 175.328 0.080 0.000 0.990 82 H CA 0.648 56.737 56.048 0.069 0.000 1.278 82 H CB 1.063 30.853 29.762 0.047 0.000 1.451 82 H HN 0.183 nan 8.280 nan 0.000 0.516 83 T N -1.170 113.504 114.554 0.199 0.000 2.564 83 T HA 0.231 4.579 4.350 -0.002 0.000 0.265 83 T C -1.614 173.237 174.700 0.251 0.000 0.908 83 T CA -0.472 61.739 62.100 0.185 0.000 1.166 83 T CB 1.407 70.368 68.868 0.155 0.000 1.497 83 T HN -0.027 nan 8.240 nan 0.000 0.484 84 Y N 2.120 122.452 120.300 0.053 0.000 2.445 84 Y HA 0.560 5.109 4.550 -0.001 0.000 0.332 84 Y C -1.065 174.857 175.900 0.037 0.000 1.037 84 Y CA -1.331 56.796 58.100 0.045 0.000 1.296 84 Y CB 0.151 38.644 38.460 0.054 0.000 1.099 84 Y HN 0.526 nan 8.280 nan 0.000 0.496 85 N N 2.751 121.381 118.700 -0.117 0.000 2.292 85 N HA 0.910 5.649 4.740 -0.002 0.000 0.303 85 N C -1.210 174.168 175.510 -0.221 0.000 1.140 85 N CA -0.712 52.255 53.050 -0.139 0.000 0.788 85 N CB 2.092 40.551 38.487 -0.046 0.000 1.361 85 N HN 0.535 nan 8.380 nan 0.000 0.489 89 Y N 4.036 124.304 120.300 -0.053 0.000 2.350 89 Y HA 0.665 5.213 4.550 -0.002 0.000 0.340 89 Y C 0.476 176.326 175.900 -0.083 0.000 1.006 89 Y CA -0.597 57.482 58.100 -0.035 0.000 1.166 89 Y CB 1.781 40.175 38.460 -0.110 0.000 1.168 89 Y HN 0.599 nan 8.280 nan 0.000 0.502 90 V N -0.509 119.470 119.914 0.107 0.000 2.960 90 V HA 0.687 4.805 4.120 -0.002 0.000 0.315 90 V C -0.965 175.155 176.094 0.043 0.000 1.087 90 V CA -0.976 61.341 62.300 0.028 0.000 0.982 90 V CB 2.350 34.149 31.823 -0.039 0.000 1.039 90 V HN 0.468 nan 8.190 nan 0.000 0.437 91 D N 2.068 122.461 120.400 -0.013 0.000 2.192 91 D HA 0.611 5.250 4.640 -0.002 0.000 0.246 91 D C -0.894 175.394 176.300 -0.020 0.000 1.042 91 D CA 0.021 53.997 54.000 -0.040 0.000 0.847 91 D CB 1.943 42.653 40.800 -0.149 0.000 1.186 91 D HN 0.681 nan 8.370 nan 0.000 0.461 92 L N 3.490 124.706 121.223 -0.011 0.000 2.280 92 L HA 0.464 4.803 4.340 -0.002 0.000 0.287 92 L C -1.020 175.848 176.870 -0.003 0.000 1.023 92 L CA -0.263 54.580 54.840 0.004 0.000 0.819 92 L CB 0.495 42.557 42.059 0.006 0.000 1.212 92 L HN 0.326 nan 8.230 nan 0.000 0.420 93 I N 6.565 127.160 120.570 0.041 0.000 2.330 93 I HA 0.382 4.551 4.170 -0.002 0.000 0.289 93 I C -0.262 175.865 176.117 0.017 0.000 1.001 93 I CA -0.924 60.399 61.300 0.039 0.000 1.193 93 I CB 1.493 39.575 38.000 0.136 0.000 1.345 93 I HN 0.408 nan 8.210 nan 0.000 0.461 94 V N 2.656 122.543 119.914 -0.046 0.000 2.630 94 V HA 0.788 4.907 4.120 -0.002 0.000 0.305 94 V C 0.638 176.656 176.094 -0.126 0.000 1.046 94 V CA -0.661 61.585 62.300 -0.089 0.000 0.934 94 V CB 1.287 33.063 31.823 -0.079 0.000 1.003 94 V HN 0.774 nan 8.190 nan 0.000 0.451 95 G N 1.919 110.622 108.800 -0.161 0.000 2.491 95 G HA2 0.335 4.294 3.960 -0.002 0.000 0.238 95 G HA3 0.335 4.294 3.960 -0.002 0.000 0.238 95 G C 0.736 175.561 174.900 -0.125 0.000 1.277 95 G CA 0.438 45.434 45.100 -0.173 0.000 0.851 95 G HN 0.992 nan 8.290 nan 0.000 0.573 96 T N 1.577 116.062 114.554 -0.115 0.000 2.881 96 T HA -0.042 4.307 4.350 -0.002 0.000 0.270 96 T C 1.881 176.540 174.700 -0.068 0.000 1.068 96 T CA 1.205 63.258 62.100 -0.078 0.000 1.131 96 T CB -0.014 68.816 68.868 -0.064 0.000 0.871 96 T HN 0.652 nan 8.240 nan 0.000 0.479 97 G N 1.198 109.952 108.800 -0.078 0.000 3.213 97 G HA2 0.526 4.485 3.960 -0.002 0.000 0.263 97 G HA3 0.526 4.485 3.960 -0.002 0.000 0.263 97 G C -0.310 174.546 174.900 -0.073 0.000 0.829 97 G CA -0.175 44.884 45.100 -0.068 0.000 1.983 97 G HN 0.554 nan 8.290 nan 0.000 0.616 98 A N 1.207 123.987 122.820 -0.066 0.000 2.429 98 A HA 0.725 5.044 4.320 -0.002 0.000 0.289 98 A C 0.265 177.819 177.584 -0.050 0.000 1.043 98 A CA -0.399 51.599 52.037 -0.066 0.000 0.722 98 A CB 0.942 19.895 19.000 -0.079 0.000 1.243 98 A HN 1.008 nan 8.150 nan 0.000 0.415 99 S N 1.180 116.854 115.700 -0.044 0.000 2.580 99 S HA 0.145 4.614 4.470 -0.002 0.000 0.266 99 S C 0.949 175.530 174.600 -0.032 0.000 1.354 99 S CA 0.591 58.770 58.200 -0.035 0.000 1.008 99 S CB 0.834 64.015 63.200 -0.031 0.000 0.898 99 S HN 0.923 nan 8.310 nan 0.000 0.555 100 E N 0.549 120.733 120.200 -0.026 0.000 2.153 100 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 100 E C 1.459 178.046 176.600 -0.021 0.000 0.988 100 E CA 1.105 57.492 56.400 -0.022 0.000 0.811 100 E CB -0.286 29.404 29.700 -0.017 0.000 0.746 100 E HN 0.561 nan 8.360 nan 0.000 0.466 101 V N 1.110 121.011 119.914 -0.022 0.000 2.427 101 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 101 V C 2.041 178.121 176.094 -0.025 0.000 1.051 101 V CA 2.173 64.461 62.300 -0.020 0.000 1.048 101 V CB -0.513 31.298 31.823 -0.019 0.000 0.666 101 V HN 0.292 nan 8.190 nan 0.000 0.456 102 E N -0.132 120.049 120.200 -0.031 0.000 2.106 102 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 102 E C 2.488 179.064 176.600 -0.040 0.000 0.984 102 E CA 0.857 57.233 56.400 -0.040 0.000 0.806 102 E CB -0.113 29.557 29.700 -0.051 0.000 0.750 102 E HN 0.565 nan 8.360 nan 0.000 0.458 103 R N 0.981 121.459 120.500 -0.037 0.000 2.070 103 R HA -0.132 4.207 4.340 -0.002 0.000 0.232 103 R C 2.231 178.518 176.300 -0.022 0.000 1.138 103 R CA 1.380 57.460 56.100 -0.033 0.000 0.936 103 R CB -0.393 29.889 30.300 -0.030 0.000 0.839 103 R HN 0.207 nan 8.270 nan 0.000 0.429 104 E N 0.087 120.277 120.200 -0.017 0.000 2.160 104 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 104 E C 1.895 178.490 176.600 -0.009 0.000 0.991 104 E CA 1.494 57.889 56.400 -0.009 0.000 0.810 104 E CB -0.072 29.623 29.700 -0.008 0.000 0.742 104 E HN 0.301 nan 8.360 nan 0.000 0.466 105 T N 0.389 114.934 114.554 -0.015 0.000 2.867 105 T HA -0.096 4.253 4.350 -0.002 0.000 0.268 105 T C 1.863 176.553 174.700 -0.017 0.000 1.057 105 T CA 1.094 63.185 62.100 -0.015 0.000 1.136 105 T CB -0.053 68.803 68.868 -0.021 0.000 0.874 105 T HN 0.245 nan 8.240 nan 0.000 0.466 106 A N 1.386 124.191 122.820 -0.024 0.000 1.930 106 A HA -0.008 4.311 4.320 -0.002 0.000 0.215 106 A C 2.152 179.727 177.584 -0.014 0.000 1.176 106 A CA 1.019 53.039 52.037 -0.028 0.000 0.632 106 A CB -0.312 18.660 19.000 -0.047 0.000 0.819 106 A HN 0.513 nan 8.150 nan 0.000 0.445 107 E N 0.023 120.221 120.200 -0.005 0.000 2.038 107 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 107 E C 1.907 178.522 176.600 0.025 0.000 1.000 107 E CA 1.298 57.706 56.400 0.014 0.000 0.803 107 E CB -0.216 29.495 29.700 0.019 0.000 0.750 107 E HN 0.487 nan 8.360 nan 0.000 0.448 108 E N 0.805 121.017 120.200 0.019 0.000 2.085 108 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 108 E C 2.155 178.768 176.600 0.022 0.000 0.994 108 E CA 0.631 57.046 56.400 0.025 0.000 0.801 108 E CB -0.349 29.360 29.700 0.014 0.000 0.743 108 E HN 0.150 nan 8.360 nan 0.000 0.453 109 L N 0.682 121.910 121.223 0.008 0.000 2.093 109 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 109 L C 2.077 178.946 176.870 -0.002 0.000 1.085 109 L CA 1.858 56.700 54.840 0.002 0.000 0.755 109 L CB -0.774 41.281 42.059 -0.006 0.000 0.904 109 L HN 0.035 nan 8.230 nan 0.000 0.435 110 A N -0.481 122.336 122.820 -0.005 0.000 1.841 110 A HA -0.203 4.116 4.320 -0.002 0.000 0.214 110 A C 2.315 179.875 177.584 -0.040 0.000 1.195 110 A CA 1.764 53.783 52.037 -0.029 0.000 0.611 110 A CB -0.521 18.462 19.000 -0.027 0.000 0.835 110 A HN 0.444 nan 8.150 nan 0.000 0.443 111 K N -0.493 119.931 120.400 0.041 0.000 2.074 111 K HA -0.236 4.083 4.320 -0.002 0.000 0.209 111 K C 2.133 178.813 176.600 0.133 0.000 1.048 111 K CA 1.736 58.127 56.287 0.174 0.000 0.926 111 K CB -0.162 32.474 32.500 0.226 0.000 0.713 111 K HN 0.725 nan 8.250 nan 0.000 0.444 112 E N 0.836 121.076 120.200 0.066 0.000 2.106 112 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 112 E C 1.567 178.179 176.600 0.019 0.000 0.984 112 E CA 0.988 57.417 56.400 0.049 0.000 0.806 112 E CB 0.296 30.014 29.700 0.030 0.000 0.750 112 E HN 0.078 nan 8.360 nan 0.000 0.458 113 K N 0.431 120.821 120.400 -0.016 0.000 2.103 113 K HA -0.045 4.274 4.320 -0.002 0.000 0.204 113 K C 2.278 178.833 176.600 -0.076 0.000 1.052 113 K CA 0.507 56.771 56.287 -0.038 0.000 0.945 113 K CB -0.274 32.200 32.500 -0.042 0.000 0.722 113 K HN 0.264 nan 8.250 nan 0.000 0.443 114 L N 0.540 121.666 121.223 -0.162 0.000 2.056 114 L HA -0.118 4.220 4.340 -0.002 0.000 0.207 114 L C 2.620 179.427 176.870 -0.105 0.000 1.078 114 L CA 1.145 55.797 54.840 -0.313 0.000 0.749 114 L CB -0.286 41.221 42.059 -0.920 0.000 0.901 114 L HN 0.133 nan 8.230 nan 0.000 0.433 115 R N -0.227 120.325 120.500 0.087 0.000 2.091 115 R HA -0.178 4.161 4.340 -0.002 0.000 0.238 115 R C 2.393 178.743 176.300 0.083 0.000 1.136 115 R CA 1.496 57.710 56.100 0.190 0.000 0.959 115 R CB -0.501 29.909 30.300 0.183 0.000 0.856 115 R HN 0.376 nan 8.270 nan 0.000 0.437 116 A N 0.944 123.788 122.820 0.040 0.000 1.873 116 A HA -0.039 4.280 4.320 -0.002 0.000 0.215 116 A C 2.329 179.920 177.584 0.011 0.000 1.186 116 A CA 1.535 53.586 52.037 0.022 0.000 0.616 116 A CB -0.608 18.399 19.000 0.011 0.000 0.823 116 A HN 0.392 nan 8.150 nan 0.000 0.442 117 A N -0.545 122.269 122.820 -0.010 0.000 1.929 117 A HA 0.121 4.440 4.320 -0.002 0.000 0.216 117 A C 1.936 179.515 177.584 -0.008 0.000 1.176 117 A CA 1.242 53.269 52.037 -0.017 0.000 0.628 117 A CB -0.450 18.526 19.000 -0.040 0.000 0.816 117 A HN 0.437 nan 8.150 nan 0.000 0.444 118 L N -1.051 120.166 121.223 -0.009 0.000 2.591 118 L HA 0.050 4.388 4.340 -0.002 0.000 0.228 118 L C 0.160 177.057 176.870 0.045 0.000 1.133 118 L CA 0.054 54.904 54.840 0.015 0.000 0.880 118 L CB -0.377 41.693 42.059 0.019 0.000 1.033 118 L HN 0.468 nan 8.230 nan 0.000 0.450 119 Q N 0.269 120.095 119.800 0.044 0.000 2.453 119 Q HA -0.168 4.171 4.340 -0.002 0.000 0.330 119 Q C -0.348 175.684 176.000 0.053 0.000 1.417 119 Q CA -0.100 55.729 55.803 0.044 0.000 0.902 119 Q CB -1.444 27.317 28.738 0.038 0.000 1.154 119 Q HN 0.200 nan 8.270 nan 0.000 0.395 120 V N 1.368 121.328 119.914 0.077 0.000 2.740 120 V HA -0.032 4.087 4.120 -0.002 0.000 0.303 120 V C 1.154 177.265 176.094 0.029 0.000 1.054 120 V CA 0.956 63.298 62.300 0.071 0.000 1.106 120 V CB 1.265 33.158 31.823 0.118 0.000 0.957 120 V HN 0.702 nan 8.190 nan 0.000 0.486 121 D N 1.653 122.057 120.400 0.006 0.000 3.079 121 D HA -0.189 4.450 4.640 -0.002 0.000 0.214 121 D C -0.281 176.024 176.300 0.008 0.000 1.145 121 D CA 1.258 55.256 54.000 -0.003 0.000 0.958 121 D CB -0.964 39.829 40.800 -0.012 0.000 1.117 121 D HN 0.523 nan 8.370 nan 0.000 0.416 122 I N -0.568 120.013 120.570 0.017 0.000 2.892 122 I HA 0.594 4.763 4.170 -0.002 0.000 0.306 122 I C 0.332 176.467 176.117 0.031 0.000 1.078 122 I CA -1.355 59.959 61.300 0.022 0.000 1.032 122 I CB 1.912 39.926 38.000 0.023 0.000 1.229 122 I HN -0.075 nan 8.210 nan 0.000 0.435 123 A N 2.974 125.816 122.820 0.036 0.000 2.350 123 A HA 0.387 4.706 4.320 -0.002 0.000 0.293 123 A C -0.255 177.360 177.584 0.052 0.000 1.231 123 A CA -0.440 51.629 52.037 0.052 0.000 0.883 123 A CB -0.486 18.546 19.000 0.055 0.000 1.133 123 A HN 0.775 nan 8.150 nan 0.000 0.533 124 D N 2.105 122.545 120.400 0.068 0.000 2.376 124 D HA 0.128 4.767 4.640 -0.002 0.000 0.268 124 D C 0.636 176.958 176.300 0.037 0.000 1.252 124 D CA -0.171 53.864 54.000 0.059 0.000 1.041 124 D CB 0.107 40.961 40.800 0.089 0.000 1.109 124 D HN 0.381 nan 8.370 nan 0.000 0.552 125 E N -1.788 118.395 120.200 -0.028 0.000 2.265 125 E HA -0.138 4.211 4.350 -0.002 0.000 0.196 125 E C 1.038 177.506 176.600 -0.220 0.000 0.996 125 E CA 1.248 57.556 56.400 -0.154 0.000 0.832 125 E CB -0.343 29.198 29.700 -0.264 0.000 0.756 125 E HN 0.506 nan 8.360 nan 0.000 0.491 126 H N -0.898 118.228 119.070 0.092 0.000 2.517 126 H HA 0.307 4.861 4.556 -0.002 0.000 0.282 126 H C -0.064 175.381 175.328 0.196 0.000 1.023 126 H CA 0.317 56.451 56.048 0.144 0.000 1.169 126 H CB 0.393 30.286 29.762 0.218 0.000 1.454 126 H HN -0.082 nan 8.280 nan 0.000 0.556 127 S N -0.356 115.468 115.700 0.207 0.000 3.587 127 S HA -0.229 4.240 4.470 -0.002 0.000 0.337 127 S C 0.360 175.133 174.600 0.288 0.000 1.119 127 S CA 0.659 58.974 58.200 0.192 0.000 0.976 127 S CB -2.065 61.221 63.200 0.143 0.000 0.922 127 S HN 0.686 nan 8.310 nan 0.000 0.503 128 C N 1.760 121.218 119.300 0.264 0.000 2.341 128 C HA 0.707 5.166 4.460 -0.002 0.000 0.338 128 C C 0.362 175.381 174.990 0.049 0.000 1.257 128 C CA -0.321 58.772 59.018 0.125 0.000 1.883 128 C CB 0.632 28.348 27.740 -0.040 0.000 2.334 128 C HN 0.412 nan 8.230 nan 0.000 0.524 129 V N 6.295 126.213 119.914 0.006 0.000 2.394 129 V HA 0.455 4.574 4.120 -0.002 0.000 0.282 129 V C 0.423 176.498 176.094 -0.031 0.000 1.031 129 V CA 0.049 62.350 62.300 0.002 0.000 0.881 129 V CB 1.767 33.597 31.823 0.013 0.000 0.982 129 V HN 1.029 nan 8.190 nan 0.000 0.451 130 T N 5.770 120.315 114.554 -0.014 0.000 2.823 130 T HA 0.628 4.976 4.350 -0.002 0.000 0.279 130 T C -0.530 174.165 174.700 -0.009 0.000 0.998 130 T CA -0.565 61.524 62.100 -0.018 0.000 0.994 130 T CB 1.635 70.508 68.868 0.008 0.000 0.960 130 T HN 0.708 nan 8.240 nan 0.000 0.448 131 Q N 1.194 120.975 119.800 -0.032 0.000 2.528 131 Q HA 0.774 5.113 4.340 -0.002 0.000 0.289 131 Q C -1.354 174.632 176.000 -0.023 0.000 1.091 131 Q CA -1.093 54.666 55.803 -0.074 0.000 0.797 131 Q CB 2.546 31.197 28.738 -0.146 0.000 1.466 131 Q HN 0.730 nan 8.270 nan 0.000 0.436 132 F N -1.840 118.029 119.950 -0.134 0.000 2.613 132 F HA 0.780 5.305 4.527 -0.002 0.000 0.314 132 F C -0.739 174.952 175.800 -0.182 0.000 1.075 132 F CA -0.875 57.020 58.000 -0.175 0.000 0.945 132 F CB 1.701 40.632 39.000 -0.114 0.000 1.310 132 F HN 0.585 nan 8.300 nan 0.000 0.467 136 L N 4.205 125.436 121.223 0.013 0.000 2.276 136 L HA 0.535 4.874 4.340 -0.002 0.000 0.286 136 L C -0.827 176.028 176.870 -0.024 0.000 1.061 136 L CA 0.338 55.175 54.840 -0.006 0.000 0.807 136 L CB 0.834 42.893 42.059 -0.000 0.000 1.177 136 L HN 0.623 nan 8.230 nan 0.000 0.429 137 R N 3.440 123.913 120.500 -0.045 0.000 2.807 137 R HA 0.550 4.889 4.340 -0.002 0.000 0.276 137 R C -1.215 175.058 176.300 -0.045 0.000 0.979 137 R CA -0.806 55.261 56.100 -0.055 0.000 0.928 137 R CB 2.166 32.387 30.300 -0.132 0.000 1.191 137 R HN 0.745 nan 8.270 nan 0.000 0.471 138 E N 1.788 121.968 120.200 -0.033 0.000 2.222 138 E HA 0.425 4.774 4.350 -0.002 0.000 0.267 138 E C -0.961 175.607 176.600 -0.054 0.000 0.884 138 E CA -0.947 55.423 56.400 -0.051 0.000 0.764 138 E CB 2.274 31.948 29.700 -0.044 0.000 1.169 138 E HN 0.258 nan 8.360 nan 0.000 0.413 139 E N 2.075 122.195 120.200 -0.133 0.000 2.408 139 E HA 0.210 4.559 4.350 -0.002 0.000 0.275 139 E C -1.274 175.160 176.600 -0.277 0.000 0.935 139 E CA -1.106 55.176 56.400 -0.196 0.000 0.775 139 E CB 2.273 31.752 29.700 -0.369 0.000 1.277 139 E HN 0.506 nan 8.360 nan 0.000 0.455 140 L N 3.129 124.225 121.223 -0.213 0.000 2.385 140 L HA 0.166 4.505 4.340 -0.002 0.000 0.285 140 L C 0.848 177.543 176.870 -0.291 0.000 1.125 140 L CA 0.384 55.112 54.840 -0.186 0.000 0.890 140 L CB -0.561 41.454 42.059 -0.074 0.000 1.251 140 L HN 0.599 nan 8.230 nan 0.000 0.445 141 L N 2.427 123.423 121.223 -0.378 0.000 2.349 141 L HA -0.158 4.181 4.340 -0.002 0.000 0.220 141 L C 2.015 178.849 176.870 -0.060 0.000 1.130 141 L CA 1.323 55.924 54.840 -0.399 0.000 0.791 141 L CB -0.726 41.195 42.059 -0.231 0.000 0.918 141 L HN 0.892 nan 8.230 nan 0.000 0.444 142 S N -2.307 113.368 115.700 -0.043 0.000 2.503 142 S HA 0.006 4.474 4.470 -0.002 0.000 0.217 142 S C 1.112 175.771 174.600 0.099 0.000 0.999 142 S CA -0.199 58.021 58.200 0.033 0.000 0.914 142 S CB 0.022 63.219 63.200 -0.006 0.000 0.782 142 S HN 0.280 nan 8.310 nan 0.000 0.520 143 S N 1.466 117.222 115.700 0.094 0.000 2.563 143 S HA 0.057 4.526 4.470 -0.002 0.000 0.284 143 S C 0.576 175.278 174.600 0.171 0.000 1.331 143 S CA -0.247 58.027 58.200 0.123 0.000 1.047 143 S CB 0.213 63.484 63.200 0.118 0.000 0.859 143 S HN 0.308 nan 8.310 nan 0.000 0.514 144 D N 1.792 122.270 120.400 0.130 0.000 2.312 144 D HA -0.017 4.621 4.640 -0.002 0.000 0.211 144 D C 1.712 178.082 176.300 0.116 0.000 0.964 144 D CA 1.222 55.294 54.000 0.120 0.000 0.877 144 D CB -0.113 40.739 40.800 0.086 0.000 0.924 144 D HN 0.576 nan 8.370 nan 0.000 0.515 145 S N -0.768 115.009 115.700 0.128 0.000 2.577 145 S HA 0.071 4.540 4.470 -0.002 0.000 0.219 145 S C 0.275 174.973 174.600 0.162 0.000 0.962 145 S CA -0.755 57.510 58.200 0.109 0.000 0.921 145 S CB -0.338 62.911 63.200 0.083 0.000 0.789 145 S HN 0.067 nan 8.310 nan 0.000 0.497 146 F N 3.229 123.216 119.950 0.062 0.000 2.420 146 F HA 0.593 5.119 4.527 -0.002 0.000 0.342 146 F C -0.249 175.616 175.800 0.108 0.000 1.113 146 F CA -0.991 57.056 58.000 0.078 0.000 1.059 146 F CB 1.034 40.075 39.000 0.069 0.000 1.128 146 F HN 0.244 nan 8.300 nan 0.000 0.475 147 H N 7.114 125.644 119.070 -0.899 0.000 2.865 147 H HA 0.337 4.892 4.556 -0.002 0.000 0.362 147 H C -2.435 172.264 175.328 -1.048 0.000 1.114 147 H CA -2.038 53.489 56.048 -0.867 0.000 1.208 147 H CB 2.741 32.285 29.762 -0.364 0.000 1.727 147 H HN 0.328 nan 8.280 nan 0.000 0.534 148 P HA -0.045 nan 4.420 nan 0.000 0.223 148 P C -0.066 177.324 177.300 0.150 0.000 1.144 148 P CA 1.154 63.998 63.100 -0.428 0.000 0.783 148 P CB 0.414 31.847 31.700 -0.446 0.000 0.771 149 D N -1.667 118.961 120.400 0.380 0.000 2.623 149 D HA 0.064 4.703 4.640 -0.002 0.000 0.252 149 D C 0.231 176.648 176.300 0.195 0.000 1.294 149 D CA -0.307 53.949 54.000 0.425 0.000 0.824 149 D CB -0.277 40.739 40.800 0.361 0.000 1.070 149 D HN 0.079 nan 8.370 nan 0.000 0.487 150 K N 1.675 122.038 120.400 -0.060 0.000 2.600 150 K HA -0.133 4.185 4.320 -0.002 0.000 0.280 150 K C 1.140 177.590 176.600 -0.250 0.000 0.971 150 K CA 0.381 56.453 56.287 -0.358 0.000 1.053 150 K CB 0.794 32.858 32.500 -0.727 0.000 0.856 150 K HN -0.046 nan 8.250 nan 0.000 0.495 151 D N 3.525 123.786 120.400 -0.231 0.000 2.149 151 D HA -0.240 4.399 4.640 -0.002 0.000 0.198 151 D C 0.857 177.149 176.300 -0.013 0.000 0.990 151 D CA 1.709 55.625 54.000 -0.140 0.000 0.839 151 D CB -0.230 40.450 40.800 -0.200 0.000 0.948 151 D HN 0.709 nan 8.370 nan 0.000 0.460 152 E N -0.497 119.620 120.200 -0.140 0.000 2.130 152 E HA -0.216 4.132 4.350 -0.002 0.000 0.196 152 E C 1.697 178.337 176.600 0.068 0.000 0.998 152 E CA 1.037 57.393 56.400 -0.073 0.000 0.806 152 E CB -0.359 29.260 29.700 -0.136 0.000 0.738 152 E HN 0.395 nan 8.360 nan 0.000 0.459 153 Y N -1.240 119.096 120.300 0.060 0.000 2.651 153 Y HA -0.152 4.397 4.550 -0.002 0.000 0.296 153 Y C 1.032 176.859 175.900 -0.122 0.000 1.150 153 Y CA 0.525 58.598 58.100 -0.045 0.000 1.348 153 Y CB -0.549 37.834 38.460 -0.128 0.000 0.983 153 Y HN 0.199 nan 8.280 nan 0.000 0.555 154 Y N -1.301 119.123 120.300 0.206 0.000 2.481 154 Y HA 0.144 4.693 4.550 -0.002 0.000 0.247 154 Y C 1.770 177.766 175.900 0.160 0.000 1.151 154 Y CA -0.610 57.649 58.100 0.265 0.000 1.238 154 Y CB 0.124 38.681 38.460 0.161 0.000 1.179 154 Y HN -0.085 nan 8.280 nan 0.000 0.524 155 K N 0.390 120.881 120.400 0.152 0.000 2.127 155 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 155 K C 0.793 177.349 176.600 -0.073 0.000 1.047 155 K CA 1.923 58.231 56.287 0.035 0.000 0.927 155 K CB -0.099 32.401 32.500 0.000 0.000 0.716 155 K HN 0.300 nan 8.250 nan 0.000 0.450 156 D N -0.535 119.708 120.400 -0.261 0.000 2.347 156 D HA -0.053 4.586 4.640 -0.002 0.000 0.215 156 D C 1.030 176.935 176.300 -0.658 0.000 0.976 156 D CA 0.910 54.586 54.000 -0.541 0.000 0.884 156 D CB 0.111 40.429 40.800 -0.802 0.000 0.915 156 D HN 0.203 nan 8.370 nan 0.000 0.526 157 F N -0.207 119.731 119.950 -0.019 0.000 2.704 157 F HA 0.286 4.812 4.527 -0.002 0.000 0.304 157 F C 1.058 176.877 175.800 0.032 0.000 1.094 157 F CA -0.157 57.832 58.000 -0.019 0.000 1.275 157 F CB 0.367 39.372 39.000 0.008 0.000 1.073 157 F HN -0.230 nan 8.300 nan 0.000 0.586 158 L N 0.000 121.323 121.223 0.166 0.000 2.949 158 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 158 L CA 0.000 54.913 54.840 0.122 0.000 0.813 158 L CB 0.000 42.138 42.059 0.132 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502