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 3prp_1_C DATA FIRST_RESID 2 DATA SEQUENCE DFLRSLDWTQ VIAGQYVSNP RFNISDYFEI VRQPGDGNCF YHSIAELTMP DATA SEQUENCE NKTDHSYHYI KRLTESAARK YYQEEPEARL VGLSLEDYLK RMLSDNEWGS DATA SEQUENCE TLEASMLAKE MGITIIIWTV AASDEVEAGI KFGDGDVFTA VNLLHSGQTH DATA SEQUENCE FDALRILPQF E 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.353 176.300 0.088 0.000 2.045 2 D CA 0.000 54.105 54.000 0.174 0.000 0.868 2 D CB 0.000 40.904 40.800 0.172 0.000 0.688 3 F N 1.978 121.857 119.950 -0.118 0.000 2.234 3 F HA 0.178 4.702 4.527 -0.005 0.000 0.299 3 F C 1.368 176.920 175.800 -0.413 0.000 1.087 3 F CA 1.237 59.062 58.000 -0.292 0.000 1.340 3 F CB 0.074 38.802 39.000 -0.453 0.000 1.031 3 F HN 0.071 nan 8.300 nan 0.000 0.500 4 L N -0.010 120.794 121.223 -0.699 0.000 2.291 4 L HA -0.051 4.286 4.340 -0.005 0.000 0.214 4 L C 2.323 178.996 176.870 -0.328 0.000 1.120 4 L CA 0.826 55.197 54.840 -0.783 0.000 0.799 4 L CB -0.508 41.034 42.059 -0.862 0.000 0.925 4 L HN 0.025 nan 8.230 nan 0.000 0.446 5 R N -0.260 120.228 120.500 -0.019 0.000 2.193 5 R HA -0.045 4.292 4.340 -0.005 0.000 0.213 5 R C 2.314 178.592 176.300 -0.036 0.000 1.055 5 R CA 1.151 57.322 56.100 0.118 0.000 0.995 5 R CB -0.065 30.322 30.300 0.144 0.000 0.893 5 R HN 0.362 nan 8.270 nan 0.000 0.459 6 S N -0.010 115.586 115.700 -0.173 0.000 2.593 6 S HA 0.136 4.603 4.470 -0.005 0.000 0.217 6 S C 0.660 175.130 174.600 -0.216 0.000 0.966 6 S CA -0.254 57.852 58.200 -0.157 0.000 0.914 6 S CB -0.107 63.017 63.200 -0.126 0.000 0.776 6 S HN 0.077 nan 8.310 nan 0.000 0.523 7 L N 2.427 123.463 121.223 -0.311 0.000 2.490 7 L HA 0.261 4.598 4.340 -0.005 0.000 0.274 7 L C 0.133 176.795 176.870 -0.346 0.000 1.201 7 L CA -0.121 54.474 54.840 -0.410 0.000 0.869 7 L CB 0.097 41.843 42.059 -0.522 0.000 1.123 7 L HN 0.144 nan 8.230 nan 0.000 0.484 8 D N 2.745 122.920 120.400 -0.374 0.000 2.428 8 D HA 0.244 4.881 4.640 -0.005 0.000 0.221 8 D C -1.166 174.958 176.300 -0.293 0.000 1.123 8 D CA -0.229 53.637 54.000 -0.224 0.000 0.869 8 D CB 0.372 41.097 40.800 -0.125 0.000 1.032 8 D HN 0.139 nan 8.370 nan 0.000 0.506 9 W N 2.788 124.074 121.300 -0.024 0.000 2.351 9 W HA 0.390 5.047 4.660 -0.005 0.000 0.311 9 W C 0.215 176.789 176.519 0.092 0.000 1.168 9 W CA -0.706 56.641 57.345 0.003 0.000 1.200 9 W CB 1.634 31.023 29.460 -0.119 0.000 1.221 9 W HN 0.109 nan 8.180 nan 0.000 0.519 10 T N 3.355 118.123 114.554 0.357 0.000 2.792 10 T HA 0.182 4.529 4.350 -0.005 0.000 0.280 10 T C -0.660 174.163 174.700 0.205 0.000 0.990 10 T CA -0.759 61.481 62.100 0.233 0.000 0.960 10 T CB 1.324 70.256 68.868 0.106 0.000 0.939 10 T HN 0.320 nan 8.240 nan 0.000 0.439 11 Q N 2.894 122.747 119.800 0.089 0.000 2.314 11 Q HA 0.316 4.653 4.340 -0.005 0.000 0.257 11 Q C 0.347 176.265 176.000 -0.136 0.000 0.975 11 Q CA -0.330 55.339 55.803 -0.224 0.000 0.933 11 Q CB 0.706 29.235 28.738 -0.349 0.000 1.195 11 Q HN 0.560 nan 8.270 nan 0.000 0.426 12 V N 5.153 124.977 119.914 -0.150 0.000 2.685 12 V HA 0.191 4.308 4.120 -0.005 0.000 0.244 12 V C 0.761 176.791 176.094 -0.108 0.000 1.054 12 V CA 0.648 62.891 62.300 -0.094 0.000 1.076 12 V CB 0.233 32.014 31.823 -0.069 0.000 0.725 12 V HN 0.717 nan 8.190 nan 0.000 0.467 13 I N -0.826 119.651 120.570 -0.156 0.000 2.918 13 I HA 0.672 4.839 4.170 -0.005 0.000 0.301 13 I C -0.288 175.720 176.117 -0.182 0.000 1.312 13 I CA -0.953 60.268 61.300 -0.132 0.000 1.007 13 I CB 1.838 39.783 38.000 -0.091 0.000 1.281 13 I HN 0.059 nan 8.210 nan 0.000 0.440 14 A N 3.982 126.718 122.820 -0.140 0.000 2.580 14 A HA 0.383 4.700 4.320 -0.005 0.000 0.244 14 A C 1.285 178.769 177.584 -0.167 0.000 1.045 14 A CA 1.107 53.057 52.037 -0.146 0.000 0.761 14 A CB -0.877 18.070 19.000 -0.089 0.000 0.962 14 A HN 1.949 nan 8.150 nan 0.000 0.512 15 G N 1.548 110.216 108.800 -0.221 0.000 2.184 15 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.264 15 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.264 15 G C 0.083 174.854 174.900 -0.215 0.000 0.975 15 G CA 0.768 45.772 45.100 -0.160 0.000 0.642 15 G HN 1.063 nan 8.290 nan 0.000 0.536 16 Q N -0.811 118.733 119.800 -0.426 0.000 2.356 16 Q HA 0.686 5.023 4.340 -0.005 0.000 0.270 16 Q C -1.304 174.330 176.000 -0.610 0.000 1.058 16 Q CA -0.773 54.768 55.803 -0.437 0.000 0.802 16 Q CB 1.923 30.490 28.738 -0.284 0.000 1.303 16 Q HN 0.343 nan 8.270 nan 0.000 0.444 17 Y N -0.287 119.836 120.300 -0.296 0.000 2.536 17 Y HA 0.608 5.157 4.550 -0.003 0.000 0.347 17 Y C -0.161 175.759 175.900 0.034 0.000 1.000 17 Y CA -1.125 56.918 58.100 -0.094 0.000 1.051 17 Y CB 1.936 40.345 38.460 -0.085 0.000 1.259 17 Y HN 0.414 nan 8.280 nan 0.000 0.468 18 V N -0.974 119.145 119.914 0.342 0.000 2.735 18 V HA 0.901 5.018 4.120 -0.005 0.000 0.310 18 V C -0.636 175.561 176.094 0.171 0.000 1.061 18 V CA -0.630 61.818 62.300 0.246 0.000 0.913 18 V CB 1.609 33.476 31.823 0.074 0.000 1.005 18 V HN 0.717 nan 8.190 nan 0.000 0.428 19 S N 2.608 118.239 115.700 -0.115 0.000 2.549 19 S HA 0.613 5.080 4.470 -0.005 0.000 0.280 19 S C -0.831 173.662 174.600 -0.178 0.000 1.109 19 S CA -0.723 57.212 58.200 -0.442 0.000 0.905 19 S CB 1.715 64.088 63.200 -1.378 0.000 1.081 19 S HN 0.890 nan 8.310 nan 0.000 0.477 20 N N 3.969 122.603 118.700 -0.109 0.000 2.818 20 N HA 0.334 5.071 4.740 -0.005 0.000 0.301 20 N C -2.679 172.861 175.510 0.050 0.000 1.821 20 N CA -0.762 52.293 53.050 0.008 0.000 0.930 20 N CB 1.318 39.810 38.487 0.008 0.000 1.263 20 N HN 0.519 nan 8.380 nan 0.000 0.487 21 P HA 0.367 nan 4.420 nan 0.000 0.278 21 P C -0.497 176.980 177.300 0.295 0.000 1.266 21 P CA -0.417 62.821 63.100 0.230 0.000 0.807 21 P CB 1.816 33.694 31.700 0.296 0.000 1.094 22 R N 0.857 121.552 120.500 0.325 0.000 2.476 22 R HA 0.639 4.976 4.340 -0.005 0.000 0.305 22 R C -0.808 175.662 176.300 0.284 0.000 0.965 22 R CA -0.426 55.793 56.100 0.198 0.000 0.867 22 R CB 1.107 31.462 30.300 0.091 0.000 1.176 22 R HN 0.585 nan 8.270 nan 0.000 0.447 23 F N -0.992 118.956 119.950 -0.002 0.000 2.741 23 F HA 0.399 4.923 4.527 -0.005 0.000 0.311 23 F C -1.359 174.450 175.800 0.015 0.000 1.149 23 F CA -1.443 56.532 58.000 -0.042 0.000 0.930 23 F CB 0.975 39.926 39.000 -0.081 0.000 1.312 23 F HN 0.142 nan 8.300 nan 0.000 0.450 24 N N 2.496 121.281 118.700 0.142 0.000 2.442 24 N HA 0.297 5.034 4.740 -0.005 0.000 0.265 24 N C 1.241 176.861 175.510 0.183 0.000 1.138 24 N CA -0.094 52.985 53.050 0.048 0.000 0.956 24 N CB 1.632 40.146 38.487 0.044 0.000 1.067 24 N HN 0.777 nan 8.380 nan 0.000 0.474 25 I N 1.035 121.613 120.570 0.014 0.000 2.087 25 I HA -0.330 3.837 4.170 -0.005 0.000 0.240 25 I C 1.841 178.153 176.117 0.326 0.000 1.054 25 I CA 1.488 62.900 61.300 0.187 0.000 1.311 25 I CB -0.146 37.888 38.000 0.056 0.000 1.024 25 I HN 0.421 nan 8.210 nan 0.000 0.402 26 S N -0.079 115.719 115.700 0.163 0.000 2.603 26 S HA -0.097 4.370 4.470 -0.005 0.000 0.229 26 S C 1.234 175.868 174.600 0.056 0.000 0.972 26 S CA 0.515 58.791 58.200 0.127 0.000 0.935 26 S CB -0.328 62.915 63.200 0.071 0.000 0.769 26 S HN 0.389 nan 8.310 nan 0.000 0.536 27 D N 0.215 120.615 120.400 -0.000 0.000 2.224 27 D HA 0.006 4.643 4.640 -0.005 0.000 0.205 27 D C 0.757 176.727 176.300 -0.550 0.000 0.965 27 D CA 1.088 54.909 54.000 -0.298 0.000 0.852 27 D CB 0.064 40.557 40.800 -0.511 0.000 0.947 27 D HN 0.517 nan 8.370 nan 0.000 0.494 28 Y N -2.117 118.155 120.300 -0.047 0.000 2.452 28 Y HA 0.275 4.822 4.550 -0.005 0.000 0.262 28 Y C 0.134 175.759 175.900 -0.458 0.000 1.089 28 Y CA -0.339 57.492 58.100 -0.448 0.000 1.262 28 Y CB 0.623 38.561 38.460 -0.870 0.000 1.236 28 Y HN -0.244 nan 8.280 nan 0.000 0.512 29 F N 0.513 120.569 119.950 0.176 0.000 2.577 29 F HA 0.380 4.904 4.527 -0.005 0.000 0.318 29 F C -0.010 175.860 175.800 0.115 0.000 1.065 29 F CA -1.658 56.426 58.000 0.141 0.000 0.929 29 F CB 1.401 40.470 39.000 0.116 0.000 1.237 29 F HN -0.292 nan 8.300 nan 0.000 0.468 30 E N 2.491 122.885 120.200 0.322 0.000 2.227 30 E HA 0.430 4.777 4.350 -0.005 0.000 0.282 30 E C -1.076 175.640 176.600 0.192 0.000 1.015 30 E CA -0.416 56.107 56.400 0.204 0.000 0.823 30 E CB 0.861 30.654 29.700 0.155 0.000 1.081 30 E HN 0.539 nan 8.360 nan 0.000 0.396 31 I N 4.423 125.073 120.570 0.134 0.000 2.371 31 I HA 0.117 4.284 4.170 -0.005 0.000 0.290 31 I C -0.460 175.704 176.117 0.080 0.000 1.028 31 I CA -0.770 60.589 61.300 0.098 0.000 1.345 31 I CB 1.377 39.419 38.000 0.071 0.000 1.407 31 I HN 0.296 nan 8.210 nan 0.000 0.501 32 V N 7.065 127.025 119.914 0.076 0.000 2.277 32 V HA 0.301 4.418 4.120 -0.005 0.000 0.269 32 V C 0.408 176.534 176.094 0.053 0.000 1.036 32 V CA -0.852 61.484 62.300 0.060 0.000 0.821 32 V CB 0.537 32.396 31.823 0.061 0.000 1.052 32 V HN 0.600 nan 8.190 nan 0.000 0.462 33 R N 3.614 124.141 120.500 0.044 0.000 2.537 33 R HA 0.330 4.667 4.340 -0.005 0.000 0.280 33 R C -0.135 176.185 176.300 0.033 0.000 1.058 33 R CA -0.105 56.027 56.100 0.053 0.000 1.057 33 R CB 0.596 30.912 30.300 0.026 0.000 0.973 33 R HN 0.588 nan 8.270 nan 0.000 0.438 34 Q N 2.327 122.171 119.800 0.074 0.000 2.345 34 Q HA 0.490 4.827 4.340 -0.005 0.000 0.268 34 Q C -2.133 173.861 176.000 -0.010 0.000 1.054 34 Q CA -2.232 53.559 55.803 -0.021 0.000 0.835 34 Q CB 1.419 30.149 28.738 -0.013 0.000 1.339 34 Q HN 0.302 nan 8.270 nan 0.000 0.447 35 P HA 0.127 nan 4.420 nan 0.000 0.272 35 P C 0.235 177.545 177.300 0.018 0.000 1.230 35 P CA -0.014 63.011 63.100 -0.125 0.000 0.788 35 P CB 0.658 32.169 31.700 -0.315 0.000 0.949 36 G N 0.381 109.234 108.800 0.088 0.000 2.908 36 G HA2 0.017 3.974 3.960 -0.005 0.000 0.188 36 G HA3 0.017 3.974 3.960 -0.005 0.000 0.188 36 G C -0.371 174.575 174.900 0.077 0.000 1.903 36 G CA -0.011 45.149 45.100 0.100 0.000 0.883 36 G HN 0.480 nan 8.290 nan 0.000 0.515 37 D N -0.496 119.958 120.400 0.090 0.000 2.860 37 D HA -0.120 4.517 4.640 -0.005 0.000 0.229 37 D C 1.485 177.858 176.300 0.122 0.000 1.169 37 D CA 2.312 56.375 54.000 0.106 0.000 0.737 37 D CB -1.418 39.437 40.800 0.091 0.000 1.080 37 D HN 1.391 nan 8.370 nan 0.000 0.424 38 G N -0.762 108.118 108.800 0.135 0.000 2.179 38 G HA2 -0.418 3.539 3.960 -0.005 0.000 0.260 38 G HA3 -0.418 3.539 3.960 -0.005 0.000 0.260 38 G C 0.727 175.700 174.900 0.121 0.000 0.977 38 G CA 0.523 45.756 45.100 0.222 0.000 0.641 38 G HN 0.551 nan 8.290 nan 0.000 0.533 39 N N -0.332 118.356 118.700 -0.021 0.000 2.205 39 N HA 0.185 4.922 4.740 -0.005 0.000 0.201 39 N C 2.146 177.567 175.510 -0.149 0.000 1.128 39 N CA 0.422 53.356 53.050 -0.193 0.000 0.867 39 N CB 0.045 37.983 38.487 -0.914 0.000 0.996 39 N HN 0.711 nan 8.380 nan 0.000 0.503 40 C N -0.467 118.822 119.300 -0.019 0.000 2.422 40 C HA -0.033 4.424 4.460 -0.005 0.000 0.279 40 C C 2.276 177.248 174.990 -0.030 0.000 1.305 40 C CA -0.114 58.900 59.018 -0.008 0.000 1.757 40 C CB -1.679 25.876 27.740 -0.309 0.000 1.962 40 C HN 0.389 nan 8.230 nan 0.000 0.499 41 F N 1.911 121.742 119.950 -0.199 0.000 2.069 41 F HA -0.103 4.421 4.527 -0.004 0.000 0.298 41 F C 2.311 177.804 175.800 -0.512 0.000 1.113 41 F CA 1.874 59.536 58.000 -0.562 0.000 1.214 41 F CB -0.678 37.781 39.000 -0.901 0.000 0.978 41 F HN 0.238 nan 8.300 nan 0.000 0.474 42 Y N -0.759 119.413 120.300 -0.214 0.000 2.263 42 Y HA -0.168 4.379 4.550 -0.006 0.000 0.292 42 Y C 2.791 178.577 175.900 -0.190 0.000 1.130 42 Y CA 1.528 59.486 58.100 -0.237 0.000 1.179 42 Y CB -1.158 37.303 38.460 0.001 0.000 0.998 42 Y HN 0.140 nan 8.280 nan 0.000 0.532 43 H N -0.557 118.500 119.070 -0.023 0.000 2.352 43 H HA -0.132 4.422 4.556 -0.005 0.000 0.299 43 H C 2.311 177.587 175.328 -0.087 0.000 1.097 43 H CA 1.662 57.685 56.048 -0.042 0.000 1.311 43 H CB -0.410 29.287 29.762 -0.107 0.000 1.377 43 H HN 0.274 nan 8.280 nan 0.000 0.504 44 S N 0.543 116.212 115.700 -0.052 0.000 2.368 44 S HA -0.084 4.383 4.470 -0.005 0.000 0.225 44 S C 2.308 176.812 174.600 -0.160 0.000 1.030 44 S CA 0.742 58.877 58.200 -0.108 0.000 0.999 44 S CB -0.013 63.099 63.200 -0.146 0.000 0.844 44 S HN 0.227 nan 8.310 nan 0.000 0.459 45 I N 2.081 122.463 120.570 -0.314 0.000 2.252 45 I HA -0.121 4.046 4.170 -0.005 0.000 0.245 45 I C 2.750 178.822 176.117 -0.075 0.000 1.102 45 I CA 1.166 62.313 61.300 -0.255 0.000 1.385 45 I CB -1.788 35.978 38.000 -0.389 0.000 1.064 45 I HN 0.228 nan 8.210 nan 0.000 0.414 46 A N 0.662 123.476 122.820 -0.009 0.000 1.908 46 A HA -0.274 4.043 4.320 -0.005 0.000 0.218 46 A C 2.283 179.910 177.584 0.072 0.000 1.181 46 A CA 2.081 54.166 52.037 0.080 0.000 0.627 46 A CB -0.697 18.395 19.000 0.154 0.000 0.818 46 A HN 0.424 nan 8.150 nan 0.000 0.445 47 E N 0.084 120.319 120.200 0.057 0.000 2.097 47 E HA -0.167 4.180 4.350 -0.005 0.000 0.196 47 E C 1.561 178.190 176.600 0.049 0.000 1.000 47 E CA 1.603 58.035 56.400 0.053 0.000 0.804 47 E CB -0.318 29.407 29.700 0.041 0.000 0.740 47 E HN 0.616 nan 8.360 nan 0.000 0.454 48 L N -0.613 120.630 121.223 0.034 0.000 2.585 48 L HA 0.169 4.506 4.340 -0.005 0.000 0.226 48 L C 1.572 178.470 176.870 0.047 0.000 1.113 48 L CA 0.977 55.843 54.840 0.043 0.000 0.876 48 L CB 0.174 42.253 42.059 0.033 0.000 1.072 48 L HN 0.244 nan 8.230 nan 0.000 0.468 49 T N -4.924 109.659 114.554 0.050 0.000 2.986 49 T HA 0.348 4.695 4.350 -0.005 0.000 0.264 49 T C 0.464 175.213 174.700 0.082 0.000 0.964 49 T CA -0.219 61.918 62.100 0.062 0.000 0.895 49 T CB 0.312 69.215 68.868 0.058 0.000 1.163 49 T HN -0.051 nan 8.240 nan 0.000 0.517 50 M N 3.342 122.991 119.600 0.081 0.000 2.190 50 M HA 0.491 4.968 4.480 -0.005 0.000 0.312 50 M C -2.751 173.583 176.300 0.057 0.000 0.990 50 M CA -2.218 53.129 55.300 0.079 0.000 0.927 50 M CB 2.288 34.951 32.600 0.105 0.000 1.571 50 M HN -0.091 nan 8.290 nan 0.000 0.427 51 P HA 0.069 nan 4.420 nan 0.000 0.272 51 P C -0.627 176.693 177.300 0.034 0.000 1.223 51 P CA 0.069 63.189 63.100 0.035 0.000 0.784 51 P CB 0.376 32.090 31.700 0.024 0.000 0.923 52 N N -1.165 117.556 118.700 0.035 0.000 2.725 52 N HA -0.161 4.576 4.740 -0.005 0.000 0.251 52 N C 0.302 175.841 175.510 0.048 0.000 1.031 52 N CA 0.989 54.061 53.050 0.036 0.000 0.720 52 N CB -0.809 37.695 38.487 0.028 0.000 0.930 52 N HN 0.578 nan 8.380 nan 0.000 0.543 53 K N 1.546 121.979 120.400 0.056 0.000 2.382 53 K HA 0.185 4.502 4.320 -0.005 0.000 0.275 53 K C 0.624 177.267 176.600 0.072 0.000 1.009 53 K CA 0.490 56.821 56.287 0.074 0.000 0.970 53 K CB 0.691 33.238 32.500 0.078 0.000 0.934 53 K HN 0.375 nan 8.250 nan 0.000 0.479 54 T N -0.541 114.069 114.554 0.094 0.000 2.742 54 T HA 0.247 4.594 4.350 -0.005 0.000 0.282 54 T C 0.370 175.110 174.700 0.066 0.000 1.025 54 T CA -0.725 61.418 62.100 0.072 0.000 1.020 54 T CB 0.837 69.773 68.868 0.114 0.000 1.317 54 T HN 0.412 nan 8.240 nan 0.000 0.538 55 D N -0.450 119.911 120.400 -0.066 0.000 2.378 55 D HA 0.067 4.705 4.640 -0.005 0.000 0.227 55 D C 1.026 177.354 176.300 0.047 0.000 1.012 55 D CA 0.926 54.885 54.000 -0.068 0.000 0.905 55 D CB -0.186 40.474 40.800 -0.234 0.000 0.895 55 D HN 0.687 nan 8.370 nan 0.000 0.532 56 H N -1.710 117.537 119.070 0.295 0.000 2.705 56 H HA 0.245 4.798 4.556 -0.005 0.000 0.269 56 H C 1.902 177.304 175.328 0.124 0.000 0.998 56 H CA 0.065 56.262 56.048 0.248 0.000 1.193 56 H CB 0.622 30.505 29.762 0.201 0.000 1.485 56 H HN -0.109 nan 8.280 nan 0.000 0.521 57 S N 0.765 116.612 115.700 0.244 0.000 2.419 57 S HA -0.223 4.244 4.470 -0.005 0.000 0.233 57 S C 1.728 176.405 174.600 0.129 0.000 1.016 57 S CA 1.373 59.679 58.200 0.178 0.000 0.974 57 S CB -0.385 62.920 63.200 0.175 0.000 0.786 57 S HN 0.699 nan 8.310 nan 0.000 0.492 58 Y N 1.116 121.418 120.300 0.003 0.000 2.403 58 Y HA -0.130 4.416 4.550 -0.006 0.000 0.291 58 Y C 2.014 177.826 175.900 -0.147 0.000 1.143 58 Y CA 1.284 59.314 58.100 -0.116 0.000 1.257 58 Y CB -1.075 37.162 38.460 -0.371 0.000 0.984 58 Y HN 0.326 nan 8.280 nan 0.000 0.550 59 H N -0.796 117.852 119.070 -0.703 0.000 2.387 59 H HA -0.212 4.340 4.556 -0.005 0.000 0.299 59 H C 1.834 177.065 175.328 -0.161 0.000 1.099 59 H CA 1.995 57.738 56.048 -0.507 0.000 1.315 59 H CB -0.793 28.711 29.762 -0.430 0.000 1.380 59 H HN 0.551 nan 8.280 nan 0.000 0.513 60 Y N 1.524 121.795 120.300 -0.049 0.000 2.181 60 Y HA -0.180 4.368 4.550 -0.004 0.000 0.288 60 Y C 2.352 178.250 175.900 -0.003 0.000 1.146 60 Y CA 0.803 58.894 58.100 -0.016 0.000 1.164 60 Y CB -0.360 38.103 38.460 0.006 0.000 0.982 60 Y HN 0.007 nan 8.280 nan 0.000 0.515 61 I N 0.473 121.007 120.570 -0.060 0.000 2.286 61 I HA -0.279 3.888 4.170 -0.005 0.000 0.248 61 I C 2.106 178.180 176.117 -0.073 0.000 1.115 61 I CA 1.459 62.715 61.300 -0.073 0.000 1.392 61 I CB -1.206 36.859 38.000 0.109 0.000 1.065 61 I HN 0.269 nan 8.210 nan 0.000 0.418 62 K N 0.315 120.607 120.400 -0.180 0.000 2.097 62 K HA -0.160 4.157 4.320 -0.005 0.000 0.205 62 K C 2.230 178.732 176.600 -0.162 0.000 1.050 62 K CA 0.893 57.002 56.287 -0.296 0.000 0.938 62 K CB -0.152 32.087 32.500 -0.435 0.000 0.718 62 K HN 0.202 nan 8.250 nan 0.000 0.442 63 R N 1.403 121.814 120.500 -0.148 0.000 2.083 63 R HA -0.105 4.232 4.340 -0.005 0.000 0.237 63 R C 2.201 178.412 176.300 -0.149 0.000 1.137 63 R CA 1.189 57.215 56.100 -0.122 0.000 0.951 63 R CB -0.238 30.019 30.300 -0.072 0.000 0.851 63 R HN 0.123 nan 8.270 nan 0.000 0.434 64 L N -0.122 120.944 121.223 -0.262 0.000 2.131 64 L HA -0.146 4.191 4.340 -0.005 0.000 0.210 64 L C 2.304 179.147 176.870 -0.045 0.000 1.092 64 L CA 1.559 56.279 54.840 -0.199 0.000 0.759 64 L CB -0.492 41.385 42.059 -0.304 0.000 0.903 64 L HN 0.307 nan 8.230 nan 0.000 0.435 65 T N -1.099 113.456 114.554 0.002 0.000 2.821 65 T HA -0.223 4.124 4.350 -0.005 0.000 0.267 65 T C 1.741 176.497 174.700 0.093 0.000 1.046 65 T CA 1.366 63.529 62.100 0.105 0.000 1.139 65 T CB -0.097 68.892 68.868 0.202 0.000 0.871 65 T HN 0.395 nan 8.240 nan 0.000 0.454 66 E N 0.807 121.020 120.200 0.022 0.000 2.038 66 E HA -0.170 4.177 4.350 -0.005 0.000 0.195 66 E C 2.450 179.063 176.600 0.020 0.000 1.000 66 E CA 1.361 57.768 56.400 0.011 0.000 0.803 66 E CB -0.228 29.450 29.700 -0.036 0.000 0.750 66 E HN 0.355 nan 8.360 nan 0.000 0.448 67 S N -0.400 115.301 115.700 0.001 0.000 2.370 67 S HA -0.180 4.287 4.470 -0.005 0.000 0.226 67 S C 1.986 176.594 174.600 0.013 0.000 1.033 67 S CA 1.343 59.540 58.200 -0.004 0.000 1.011 67 S CB -0.349 62.843 63.200 -0.013 0.000 0.852 67 S HN 0.458 nan 8.310 nan 0.000 0.457 68 A N 1.292 124.157 122.820 0.075 0.000 1.877 68 A HA 0.117 4.434 4.320 -0.005 0.000 0.216 68 A C 2.448 180.140 177.584 0.181 0.000 1.186 68 A CA 1.970 54.121 52.037 0.190 0.000 0.620 68 A CB -1.377 17.765 19.000 0.237 0.000 0.822 68 A HN 0.729 nan 8.150 nan 0.000 0.443 69 A N -0.287 122.631 122.820 0.162 0.000 1.933 69 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 69 A C 2.210 179.851 177.584 0.095 0.000 1.175 69 A CA 1.460 53.604 52.037 0.178 0.000 0.628 69 A CB -0.475 18.664 19.000 0.230 0.000 0.814 69 A HN 0.557 nan 8.150 nan 0.000 0.444 70 R N -0.331 120.182 120.500 0.023 0.000 2.152 70 R HA -0.098 4.239 4.340 -0.005 0.000 0.232 70 R C 1.961 178.209 176.300 -0.087 0.000 1.117 70 R CA 1.555 57.643 56.100 -0.020 0.000 0.981 70 R CB -0.197 30.083 30.300 -0.033 0.000 0.870 70 R HN 0.524 nan 8.270 nan 0.000 0.451 71 K N -0.986 119.284 120.400 -0.217 0.000 2.166 71 K HA -0.035 4.282 4.320 -0.005 0.000 0.201 71 K C 1.009 177.342 176.600 -0.445 0.000 1.052 71 K CA 1.053 57.050 56.287 -0.483 0.000 0.969 71 K CB 0.267 32.166 32.500 -1.003 0.000 0.761 71 K HN 0.177 nan 8.250 nan 0.000 0.459 72 Y N -2.222 118.103 120.300 0.042 0.000 2.467 72 Y HA 0.065 4.611 4.550 -0.008 0.000 0.259 72 Y C 1.746 177.655 175.900 0.014 0.000 1.084 72 Y CA -0.922 57.189 58.100 0.019 0.000 1.275 72 Y CB -0.356 38.107 38.460 0.005 0.000 1.208 72 Y HN 0.017 nan 8.280 nan 0.000 0.511 73 Y N 1.832 122.151 120.300 0.032 0.000 2.165 73 Y HA -0.348 4.200 4.550 -0.004 0.000 0.286 73 Y C 2.602 178.458 175.900 -0.074 0.000 1.155 73 Y CA 2.405 60.457 58.100 -0.081 0.000 1.164 73 Y CB -0.260 38.105 38.460 -0.158 0.000 0.978 73 Y HN 0.229 nan 8.280 nan 0.000 0.513 74 Q N 0.172 119.983 119.800 0.019 0.000 2.181 74 Q HA -0.223 4.114 4.340 -0.005 0.000 0.205 74 Q C 1.321 177.252 176.000 -0.116 0.000 0.980 74 Q CA 2.083 57.852 55.803 -0.058 0.000 0.862 74 Q CB -0.115 28.640 28.738 0.029 0.000 0.905 74 Q HN 0.661 nan 8.270 nan 0.000 0.429 75 E N 0.035 120.194 120.200 -0.067 0.000 2.481 75 E HA 0.045 4.392 4.350 -0.005 0.000 0.198 75 E C -0.519 176.029 176.600 -0.087 0.000 1.027 75 E CA -0.179 56.187 56.400 -0.056 0.000 0.900 75 E CB 0.522 30.226 29.700 0.006 0.000 0.993 75 E HN 0.265 nan 8.360 nan 0.000 0.482 76 E N 1.600 121.710 120.200 -0.150 0.000 2.257 76 E HA 0.040 4.387 4.350 -0.005 0.000 0.278 76 E C -1.835 174.655 176.600 -0.183 0.000 1.049 76 E CA -1.854 54.450 56.400 -0.160 0.000 0.876 76 E CB 1.101 30.683 29.700 -0.197 0.000 1.035 76 E HN -0.005 nan 8.360 nan 0.000 0.419 77 P HA -0.165 nan 4.420 nan 0.000 0.216 77 P C 1.213 178.444 177.300 -0.115 0.000 1.150 77 P CA 1.046 64.083 63.100 -0.106 0.000 0.837 77 P CB 0.353 32.012 31.700 -0.069 0.000 0.786 78 E N -0.320 119.817 120.200 -0.106 0.000 2.265 78 E HA -0.169 4.178 4.350 -0.005 0.000 0.196 78 E C 1.833 178.349 176.600 -0.141 0.000 0.996 78 E CA 0.863 57.207 56.400 -0.094 0.000 0.832 78 E CB -0.463 29.198 29.700 -0.065 0.000 0.756 78 E HN 0.072 nan 8.360 nan 0.000 0.491 79 A N 1.069 123.734 122.820 -0.258 0.000 2.019 79 A HA -0.173 4.144 4.320 -0.005 0.000 0.219 79 A C 1.981 179.405 177.584 -0.267 0.000 1.164 79 A CA 1.120 52.910 52.037 -0.412 0.000 0.644 79 A CB -0.384 18.011 19.000 -1.009 0.000 0.805 79 A HN 0.201 nan 8.150 nan 0.000 0.449 80 R N -1.016 119.366 120.500 -0.197 0.000 2.152 80 R HA -0.074 4.263 4.340 -0.005 0.000 0.232 80 R C 1.343 177.607 176.300 -0.059 0.000 1.117 80 R CA 1.095 57.126 56.100 -0.115 0.000 0.981 80 R CB -0.408 29.836 30.300 -0.094 0.000 0.870 80 R HN 0.398 nan 8.270 nan 0.000 0.451 81 L N -0.282 120.911 121.223 -0.050 0.000 2.395 81 L HA -0.059 4.278 4.340 -0.005 0.000 0.218 81 L C 2.027 178.905 176.870 0.013 0.000 1.130 81 L CA 0.988 55.819 54.840 -0.015 0.000 0.826 81 L CB -0.030 42.024 42.059 -0.009 0.000 0.941 81 L HN -0.065 nan 8.230 nan 0.000 0.451 82 V N -0.477 119.451 119.914 0.024 0.000 2.407 82 V HA 0.121 4.238 4.120 -0.005 0.000 0.245 82 V C 1.728 177.878 176.094 0.093 0.000 1.041 82 V CA 1.133 63.489 62.300 0.093 0.000 1.040 82 V CB -1.055 30.882 31.823 0.190 0.000 0.671 82 V HN 0.555 nan 8.190 nan 0.000 0.455 83 G N 0.738 109.580 108.800 0.070 0.000 2.273 83 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.280 83 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.280 83 G C -0.200 174.759 174.900 0.099 0.000 1.047 83 G CA 0.552 45.688 45.100 0.061 0.000 0.869 83 G HN 0.415 nan 8.290 nan 0.000 0.502 84 L N 0.276 121.605 121.223 0.177 0.000 2.333 84 L HA 0.664 5.001 4.340 -0.005 0.000 0.269 84 L C 1.299 178.303 176.870 0.223 0.000 1.010 84 L CA -0.617 54.329 54.840 0.177 0.000 0.818 84 L CB 1.894 44.071 42.059 0.196 0.000 1.306 84 L HN 0.401 nan 8.230 nan 0.000 0.430 85 S N 0.705 116.490 115.700 0.142 0.000 2.580 85 S HA 0.023 4.490 4.470 -0.005 0.000 0.266 85 S C 0.930 175.589 174.600 0.098 0.000 1.354 85 S CA -0.466 57.815 58.200 0.135 0.000 1.008 85 S CB 0.730 63.971 63.200 0.069 0.000 0.898 85 S HN 0.597 nan 8.310 nan 0.000 0.555 86 L N 0.906 122.173 121.223 0.073 0.000 2.043 86 L HA -0.116 4.221 4.340 -0.005 0.000 0.212 86 L C 2.227 179.044 176.870 -0.089 0.000 1.075 86 L CA 2.135 56.896 54.840 -0.132 0.000 0.752 86 L CB -1.094 40.961 42.059 -0.006 0.000 0.891 86 L HN 0.829 nan 8.230 nan 0.000 0.432 87 E N -0.311 119.872 120.200 -0.028 0.000 2.106 87 E HA -0.158 4.189 4.350 -0.005 0.000 0.192 87 E C 1.929 178.503 176.600 -0.043 0.000 0.984 87 E CA 1.301 57.681 56.400 -0.033 0.000 0.806 87 E CB -0.286 29.404 29.700 -0.017 0.000 0.750 87 E HN 0.535 nan 8.360 nan 0.000 0.458 88 D N -0.686 119.703 120.400 -0.018 0.000 2.149 88 D HA -0.131 4.506 4.640 -0.005 0.000 0.201 88 D C 1.703 177.981 176.300 -0.037 0.000 0.972 88 D CA 0.644 54.634 54.000 -0.017 0.000 0.835 88 D CB -0.307 40.503 40.800 0.017 0.000 0.966 88 D HN 0.203 nan 8.370 nan 0.000 0.476 89 Y N 1.617 121.822 120.300 -0.157 0.000 2.128 89 Y HA -0.185 4.364 4.550 -0.002 0.000 0.284 89 Y C 2.073 177.863 175.900 -0.184 0.000 1.154 89 Y CA 1.441 59.411 58.100 -0.215 0.000 1.149 89 Y CB -0.497 37.633 38.460 -0.550 0.000 0.976 89 Y HN -0.094 nan 8.280 nan 0.000 0.505 90 L N 0.175 121.183 121.223 -0.359 0.000 2.046 90 L HA -0.231 4.106 4.340 -0.005 0.000 0.208 90 L C 2.516 179.216 176.870 -0.284 0.000 1.077 90 L CA 1.675 56.297 54.840 -0.363 0.000 0.747 90 L CB -0.543 41.422 42.059 -0.156 0.000 0.896 90 L HN 0.184 nan 8.230 nan 0.000 0.432 91 K N -0.281 120.006 120.400 -0.189 0.000 2.057 91 K HA -0.227 4.090 4.320 -0.005 0.000 0.207 91 K C 2.251 178.762 176.600 -0.148 0.000 1.049 91 K CA 1.350 57.556 56.287 -0.134 0.000 0.931 91 K CB -0.174 32.275 32.500 -0.085 0.000 0.714 91 K HN 0.211 nan 8.250 nan 0.000 0.440 92 R N 0.835 121.225 120.500 -0.184 0.000 2.062 92 R HA -0.083 4.254 4.340 -0.005 0.000 0.231 92 R C 2.433 178.615 176.300 -0.196 0.000 1.136 92 R CA 1.301 57.306 56.100 -0.158 0.000 0.948 92 R CB -0.150 30.071 30.300 -0.130 0.000 0.845 92 R HN 0.127 nan 8.270 nan 0.000 0.430 93 M N 0.849 120.219 119.600 -0.383 0.000 2.108 93 M HA -0.160 4.317 4.480 -0.005 0.000 0.261 93 M C 1.768 177.955 176.300 -0.188 0.000 1.066 93 M CA 1.723 56.822 55.300 -0.334 0.000 1.107 93 M CB -0.303 31.911 32.600 -0.644 0.000 1.356 93 M HN 0.293 nan 8.290 nan 0.000 0.406 94 L N -0.024 121.082 121.223 -0.195 0.000 2.552 94 L HA 0.006 4.343 4.340 -0.005 0.000 0.227 94 L C 0.985 177.816 176.870 -0.065 0.000 1.146 94 L CA -0.426 54.336 54.840 -0.130 0.000 0.858 94 L CB -0.327 41.658 42.059 -0.122 0.000 0.969 94 L HN 0.106 nan 8.230 nan 0.000 0.451 95 S N 0.012 115.680 115.700 -0.054 0.000 2.573 95 S HA -0.010 4.457 4.470 -0.005 0.000 0.277 95 S C 0.008 174.634 174.600 0.043 0.000 1.346 95 S CA -0.602 57.593 58.200 -0.009 0.000 1.034 95 S CB 0.315 63.506 63.200 -0.015 0.000 0.879 95 S HN 0.147 nan 8.310 nan 0.000 0.528 96 D N 3.068 123.509 120.400 0.068 0.000 2.493 96 D HA 0.019 4.656 4.640 -0.005 0.000 0.240 96 D C 0.798 177.174 176.300 0.125 0.000 1.142 96 D CA 0.624 54.695 54.000 0.118 0.000 0.872 96 D CB 0.007 40.872 40.800 0.109 0.000 1.173 96 D HN 0.543 nan 8.370 nan 0.000 0.467 97 N N 0.129 118.925 118.700 0.161 0.000 2.828 97 N HA -0.247 4.490 4.740 -0.005 0.000 0.248 97 N C -0.101 175.568 175.510 0.265 0.000 1.044 97 N CA 0.635 53.800 53.050 0.192 0.000 0.851 97 N CB -1.003 37.587 38.487 0.172 0.000 1.136 97 N HN 0.510 nan 8.380 nan 0.000 0.572 98 E N 0.779 121.111 120.200 0.221 0.000 2.299 98 E HA 0.091 4.438 4.350 -0.005 0.000 0.272 98 E C -0.267 176.597 176.600 0.440 0.000 1.043 98 E CA -0.367 56.176 56.400 0.238 0.000 0.895 98 E CB 0.299 30.068 29.700 0.115 0.000 1.011 98 E HN 0.037 nan 8.360 nan 0.000 0.432 99 W N 3.362 124.738 121.300 0.126 0.000 2.223 99 W HA 0.325 4.981 4.660 -0.006 0.000 0.334 99 W C 1.057 177.636 176.519 0.099 0.000 1.334 99 W CA -0.314 57.112 57.345 0.135 0.000 1.246 99 W CB 0.234 29.755 29.460 0.102 0.000 1.184 99 W HN 0.615 nan 8.180 nan 0.000 0.563 100 G N 1.379 110.279 108.800 0.167 0.000 2.557 100 G HA2 0.621 4.578 3.960 -0.005 0.000 0.292 100 G HA3 0.621 4.578 3.960 -0.005 0.000 0.292 100 G C -0.572 173.997 174.900 -0.551 0.000 1.237 100 G CA -0.108 44.729 45.100 -0.438 0.000 0.978 100 G HN 0.647 nan 8.290 nan 0.000 0.498 101 S N -3.156 111.871 115.700 -1.122 0.000 2.655 101 S HA 0.368 4.835 4.470 -0.005 0.000 0.266 101 S C 1.100 175.276 174.600 -0.706 0.000 1.149 101 S CA 0.486 58.340 58.200 -0.576 0.000 0.818 101 S CB 0.703 63.793 63.200 -0.183 0.000 1.130 101 S HN 1.167 nan 8.310 nan 0.000 0.476 102 T N -0.000 114.363 114.554 -0.318 0.000 2.822 102 T HA -0.141 4.206 4.350 -0.005 0.000 0.270 102 T C 1.751 176.187 174.700 -0.439 0.000 1.064 102 T CA 1.687 63.610 62.100 -0.296 0.000 1.131 102 T CB -0.723 68.172 68.868 0.045 0.000 0.858 102 T HN 0.693 nan 8.240 nan 0.000 0.483 103 L N 1.517 122.566 121.223 -0.290 0.000 2.027 103 L HA 0.054 4.391 4.340 -0.005 0.000 0.206 103 L C 2.329 179.044 176.870 -0.258 0.000 1.074 103 L CA 1.818 56.520 54.840 -0.229 0.000 0.745 103 L CB -0.836 41.157 42.059 -0.110 0.000 0.898 103 L HN 0.068 nan 8.230 nan 0.000 0.433 104 E N 0.161 120.193 120.200 -0.281 0.000 2.106 104 E HA -0.101 4.246 4.350 -0.005 0.000 0.192 104 E C 2.226 178.723 176.600 -0.172 0.000 0.984 104 E CA 1.310 57.618 56.400 -0.154 0.000 0.806 104 E CB -0.577 29.032 29.700 -0.152 0.000 0.750 104 E HN 0.626 nan 8.360 nan 0.000 0.458 105 A N 0.405 122.999 122.820 -0.376 0.000 1.883 105 A HA -0.253 4.064 4.320 -0.005 0.000 0.217 105 A C 2.333 179.530 177.584 -0.645 0.000 1.186 105 A CA 2.007 53.797 52.037 -0.413 0.000 0.624 105 A CB -0.958 17.652 19.000 -0.649 0.000 0.822 105 A HN 0.275 nan 8.150 nan 0.000 0.444 106 S N -0.880 114.271 115.700 -0.915 0.000 2.368 106 S HA -0.170 4.297 4.470 -0.005 0.000 0.225 106 S C 2.125 176.566 174.600 -0.266 0.000 1.030 106 S CA 1.853 59.725 58.200 -0.546 0.000 0.999 106 S CB -0.430 62.566 63.200 -0.340 0.000 0.844 106 S HN 0.536 nan 8.310 nan 0.000 0.459 107 M N 0.381 119.862 119.600 -0.198 0.000 2.132 107 M HA -0.002 4.475 4.480 -0.005 0.000 0.263 107 M C 2.136 178.407 176.300 -0.050 0.000 1.065 107 M CA 1.207 56.454 55.300 -0.088 0.000 1.122 107 M CB -0.493 32.149 32.600 0.070 0.000 1.365 107 M HN 0.314 nan 8.290 nan 0.000 0.411 108 L N -0.068 121.135 121.223 -0.033 0.000 2.093 108 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 108 L C 2.871 179.723 176.870 -0.031 0.000 1.085 108 L CA 0.933 55.772 54.840 -0.001 0.000 0.755 108 L CB -0.827 41.245 42.059 0.021 0.000 0.904 108 L HN 0.285 nan 8.230 nan 0.000 0.435 109 A N 0.510 123.291 122.820 -0.066 0.000 1.883 109 A HA -0.255 4.062 4.320 -0.005 0.000 0.217 109 A C 2.315 179.863 177.584 -0.060 0.000 1.186 109 A CA 1.986 54.000 52.037 -0.039 0.000 0.624 109 A CB -0.347 18.658 19.000 0.008 0.000 0.822 109 A HN 0.371 nan 8.150 nan 0.000 0.444 110 K N -0.919 119.393 120.400 -0.148 0.000 2.062 110 K HA -0.111 4.206 4.320 -0.005 0.000 0.205 110 K C 2.124 178.719 176.600 -0.008 0.000 1.051 110 K CA 1.364 57.531 56.287 -0.201 0.000 0.941 110 K CB -0.091 31.991 32.500 -0.696 0.000 0.719 110 K HN 0.496 nan 8.250 nan 0.000 0.440 111 E N 1.196 121.442 120.200 0.078 0.000 2.072 111 E HA -0.086 4.261 4.350 -0.005 0.000 0.191 111 E C 1.707 178.357 176.600 0.084 0.000 0.985 111 E CA 1.400 57.904 56.400 0.173 0.000 0.801 111 E CB 0.066 29.869 29.700 0.171 0.000 0.750 111 E HN 0.196 nan 8.360 nan 0.000 0.452 112 M N -1.065 118.561 119.600 0.043 0.000 2.541 112 M HA 0.208 4.685 4.480 -0.005 0.000 0.252 112 M C 0.955 177.275 176.300 0.034 0.000 1.125 112 M CA 0.637 55.957 55.300 0.033 0.000 1.091 112 M CB 0.501 33.111 32.600 0.017 0.000 1.420 112 M HN 0.260 nan 8.290 nan 0.000 0.486 113 G N 3.393 112.209 108.800 0.027 0.000 2.314 113 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.292 113 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.292 113 G C -0.131 174.777 174.900 0.015 0.000 1.059 113 G CA 0.573 45.686 45.100 0.021 0.000 0.982 113 G HN 0.651 nan 8.290 nan 0.000 0.505 114 I N -4.020 116.554 120.570 0.006 0.000 3.264 114 I HA 0.886 5.053 4.170 -0.005 0.000 0.315 114 I C -0.173 175.941 176.117 -0.006 0.000 1.154 114 I CA -1.321 59.982 61.300 0.004 0.000 0.962 114 I CB 2.152 40.157 38.000 0.009 0.000 1.265 114 I HN -0.040 nan 8.210 nan 0.000 0.463 115 T N 3.617 118.162 114.554 -0.015 0.000 2.779 115 T HA 0.644 4.991 4.350 -0.005 0.000 0.280 115 T C -0.318 174.369 174.700 -0.020 0.000 0.987 115 T CA -0.205 61.872 62.100 -0.038 0.000 0.966 115 T CB 1.028 69.838 68.868 -0.097 0.000 0.933 115 T HN 0.343 nan 8.240 nan 0.000 0.442 116 I N 3.913 124.494 120.570 0.018 0.000 2.433 116 I HA 0.506 4.673 4.170 -0.005 0.000 0.292 116 I C -0.467 175.667 176.117 0.029 0.000 1.001 116 I CA -0.865 60.460 61.300 0.042 0.000 1.119 116 I CB 1.649 39.694 38.000 0.077 0.000 1.289 116 I HN 0.438 nan 8.210 nan 0.000 0.438 117 I N 6.774 127.306 120.570 -0.062 0.000 2.433 117 I HA 0.453 4.620 4.170 -0.005 0.000 0.292 117 I C -0.523 175.478 176.117 -0.193 0.000 1.001 117 I CA -0.568 60.586 61.300 -0.243 0.000 1.119 117 I CB 2.009 39.766 38.000 -0.406 0.000 1.289 117 I HN 0.361 nan 8.210 nan 0.000 0.438 118 I N 4.900 125.368 120.570 -0.170 0.000 2.362 118 I HA 0.257 4.424 4.170 -0.005 0.000 0.289 118 I C -1.074 174.967 176.117 -0.126 0.000 0.994 118 I CA -0.335 60.968 61.300 0.006 0.000 1.158 118 I CB 1.059 39.193 38.000 0.224 0.000 1.315 118 I HN 0.465 nan 8.210 nan 0.000 0.451 119 W N 4.982 126.379 121.300 0.162 0.000 2.361 119 W HA 0.428 5.086 4.660 -0.003 0.000 0.309 119 W C 0.391 176.978 176.519 0.113 0.000 1.122 119 W CA -0.592 56.824 57.345 0.118 0.000 1.208 119 W CB 1.723 31.212 29.460 0.047 0.000 1.246 119 W HN 0.362 nan 8.180 nan 0.000 0.490 120 T N 0.239 114.984 114.554 0.318 0.000 2.795 120 T HA 0.653 5.000 4.350 -0.005 0.000 0.282 120 T C -0.482 174.294 174.700 0.127 0.000 0.980 120 T CA -0.889 61.344 62.100 0.221 0.000 1.012 120 T CB 0.961 69.946 68.868 0.194 0.000 0.936 120 T HN 0.347 nan 8.240 nan 0.000 0.457 121 V N 0.769 120.715 119.914 0.054 0.000 2.581 121 V HA 0.928 5.045 4.120 -0.005 0.000 0.303 121 V C 0.600 176.682 176.094 -0.020 0.000 1.041 121 V CA -1.277 61.017 62.300 -0.011 0.000 0.907 121 V CB 0.560 32.356 31.823 -0.045 0.000 0.994 121 V HN 1.307 nan 8.190 nan 0.000 0.442 122 A N 3.383 126.187 122.820 -0.027 0.000 2.267 122 A HA 0.761 5.078 4.320 -0.005 0.000 0.271 122 A C 1.729 179.294 177.584 -0.032 0.000 1.131 122 A CA 0.173 52.197 52.037 -0.021 0.000 0.818 122 A CB 0.004 18.993 19.000 -0.018 0.000 1.118 122 A HN 1.927 nan 8.150 nan 0.000 0.501 123 A N -0.284 122.520 122.820 -0.026 0.000 2.024 123 A HA -0.059 4.258 4.320 -0.005 0.000 0.220 123 A C 2.139 179.704 177.584 -0.031 0.000 1.164 123 A CA 2.311 54.331 52.037 -0.028 0.000 0.643 123 A CB -1.066 17.922 19.000 -0.020 0.000 0.806 123 A HN 1.581 nan 8.150 nan 0.000 0.451 124 S N -0.095 115.587 115.700 -0.030 0.000 2.607 124 S HA 0.071 4.538 4.470 -0.005 0.000 0.224 124 S C 0.739 175.315 174.600 -0.041 0.000 0.969 124 S CA 0.941 59.122 58.200 -0.032 0.000 0.927 124 S CB -0.312 62.870 63.200 -0.029 0.000 0.772 124 S HN 1.008 nan 8.310 nan 0.000 0.533 125 D N 0.064 120.436 120.400 -0.047 0.000 3.012 125 D HA -0.271 4.366 4.640 -0.005 0.000 0.222 125 D C -0.289 175.964 176.300 -0.078 0.000 1.167 125 D CA 1.515 55.480 54.000 -0.058 0.000 0.854 125 D CB -2.142 38.627 40.800 -0.050 0.000 1.107 125 D HN 0.809 nan 8.370 nan 0.000 0.421 126 E N -0.514 119.637 120.200 -0.083 0.000 2.277 126 E HA 0.473 4.820 4.350 -0.005 0.000 0.274 126 E C -0.173 176.329 176.600 -0.163 0.000 1.022 126 E CA -1.007 55.319 56.400 -0.122 0.000 0.853 126 E CB 1.369 31.021 29.700 -0.079 0.000 1.086 126 E HN 0.105 nan 8.360 nan 0.000 0.397 127 V N 4.186 123.906 119.914 -0.323 0.000 2.637 127 V HA -0.030 4.087 4.120 -0.005 0.000 0.296 127 V C 1.018 177.041 176.094 -0.119 0.000 1.046 127 V CA 0.743 62.855 62.300 -0.312 0.000 1.066 127 V CB 0.947 32.282 31.823 -0.812 0.000 0.968 127 V HN 0.891 nan 8.190 nan 0.000 0.483 128 E N 3.896 124.096 120.200 0.000 0.000 2.453 128 E HA 0.546 4.893 4.350 -0.005 0.000 0.211 128 E C 0.392 177.053 176.600 0.101 0.000 0.897 128 E CA 0.383 56.810 56.400 0.045 0.000 1.063 128 E CB 0.969 30.688 29.700 0.032 0.000 1.080 128 E HN 0.668 nan 8.360 nan 0.000 0.512 129 A N 0.555 123.474 122.820 0.165 0.000 2.604 129 A HA 0.705 5.022 4.320 -0.005 0.000 0.295 129 A C -0.741 177.002 177.584 0.265 0.000 1.067 129 A CA -0.312 51.831 52.037 0.177 0.000 0.683 129 A CB 1.824 20.884 19.000 0.099 0.000 1.281 129 A HN 0.192 nan 8.150 nan 0.000 0.407 130 G N -0.004 108.861 108.800 0.108 0.000 2.591 130 G HA2 0.637 4.594 3.960 -0.005 0.000 0.306 130 G HA3 0.637 4.594 3.960 -0.005 0.000 0.306 130 G C -1.136 173.741 174.900 -0.040 0.000 1.334 130 G CA -0.519 44.458 45.100 -0.205 0.000 0.981 130 G HN 0.697 nan 8.290 nan 0.000 0.491 131 I N 0.855 121.335 120.570 -0.151 0.000 2.436 131 I HA 0.441 4.608 4.170 -0.005 0.000 0.289 131 I C -0.214 175.607 176.117 -0.493 0.000 1.010 131 I CA -0.793 60.374 61.300 -0.221 0.000 1.098 131 I CB 2.418 40.275 38.000 -0.238 0.000 1.266 131 I HN 0.312 nan 8.210 nan 0.000 0.434 132 K N 6.148 126.158 120.400 -0.650 0.000 2.376 132 K HA 0.580 4.897 4.320 -0.005 0.000 0.257 132 K C -1.711 174.439 176.600 -0.749 0.000 0.939 132 K CA -0.459 55.376 56.287 -0.752 0.000 0.809 132 K CB 1.214 33.007 32.500 -1.179 0.000 1.121 132 K HN 0.332 nan 8.250 nan 0.000 0.425 133 F N 2.971 122.825 119.950 -0.159 0.000 2.375 133 F HA 0.571 5.094 4.527 -0.007 0.000 0.361 133 F C 0.751 176.491 175.800 -0.100 0.000 1.117 133 F CA -0.056 57.885 58.000 -0.099 0.000 1.037 133 F CB 1.804 40.743 39.000 -0.101 0.000 1.192 133 F HN 0.799 nan 8.300 nan 0.000 0.452 134 G N 2.905 111.751 108.800 0.076 0.000 2.555 134 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.686 134 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.686 134 G C -0.454 174.413 174.900 -0.056 0.000 1.275 134 G CA -0.883 44.228 45.100 0.018 0.000 0.871 134 G HN 0.436 nan 8.290 nan 0.000 0.603 135 D N 0.035 120.385 120.400 -0.082 0.000 2.350 135 D HA 0.250 4.887 4.640 -0.005 0.000 0.213 135 D C 1.726 177.877 176.300 -0.249 0.000 1.031 135 D CA 1.085 54.981 54.000 -0.173 0.000 0.861 135 D CB 0.161 40.928 40.800 -0.055 0.000 0.926 135 D HN 0.760 nan 8.370 nan 0.000 0.520 136 G N 0.794 109.470 108.800 -0.205 0.000 2.651 136 G HA2 0.290 4.247 3.960 -0.005 0.000 0.260 136 G HA3 0.290 4.247 3.960 -0.005 0.000 0.260 136 G C 0.032 174.800 174.900 -0.219 0.000 1.216 136 G CA -0.408 44.597 45.100 -0.157 0.000 0.913 136 G HN 0.051 nan 8.290 nan 0.000 0.535 137 D N -1.897 118.453 120.400 -0.083 0.000 2.478 137 D HA 0.235 4.872 4.640 -0.005 0.000 0.263 137 D C 1.433 177.755 176.300 0.035 0.000 1.153 137 D CA -0.703 53.286 54.000 -0.018 0.000 1.038 137 D CB 0.757 41.627 40.800 0.117 0.000 1.120 137 D HN 0.087 nan 8.370 nan 0.000 0.564 138 V N -0.692 119.275 119.914 0.088 0.000 2.469 138 V HA -0.227 3.890 4.120 -0.005 0.000 0.251 138 V C 1.924 178.006 176.094 -0.020 0.000 1.064 138 V CA 1.475 63.812 62.300 0.063 0.000 1.066 138 V CB -0.972 30.872 31.823 0.035 0.000 0.667 138 V HN 0.464 nan 8.190 nan 0.000 0.461 139 F N -0.027 119.983 119.950 0.101 0.000 2.325 139 F HA -0.090 4.434 4.527 -0.005 0.000 0.299 139 F C 2.569 178.418 175.800 0.082 0.000 1.090 139 F CA 1.663 59.716 58.000 0.087 0.000 1.392 139 F CB -0.570 38.461 39.000 0.052 0.000 1.053 139 F HN 0.112 nan 8.300 nan 0.000 0.521 140 T N -0.891 113.792 114.554 0.215 0.000 3.044 140 T HA 0.408 4.755 4.350 -0.005 0.000 0.250 140 T C 0.876 175.630 174.700 0.090 0.000 1.081 140 T CA 0.261 62.439 62.100 0.131 0.000 1.040 140 T CB -0.417 68.503 68.868 0.086 0.000 0.962 140 T HN 0.106 nan 8.240 nan 0.000 0.506 141 A N 0.827 123.697 122.820 0.084 0.000 2.332 141 A HA 0.578 4.895 4.320 -0.005 0.000 0.258 141 A C -0.031 177.603 177.584 0.082 0.000 1.087 141 A CA -0.371 51.697 52.037 0.053 0.000 0.802 141 A CB 0.512 19.528 19.000 0.026 0.000 1.042 141 A HN 0.259 nan 8.150 nan 0.000 0.489 142 V N 3.652 123.595 119.914 0.048 0.000 2.372 142 V HA 0.101 4.218 4.120 -0.005 0.000 0.261 142 V C -0.028 176.097 176.094 0.052 0.000 1.055 142 V CA -0.414 61.912 62.300 0.043 0.000 0.930 142 V CB -0.030 31.791 31.823 -0.003 0.000 1.031 142 V HN 0.778 nan 8.190 nan 0.000 0.479 143 N N 5.193 123.955 118.700 0.103 0.000 2.422 143 N HA 0.460 5.198 4.740 -0.005 0.000 0.266 143 N C -0.859 174.705 175.510 0.089 0.000 1.007 143 N CA -0.503 52.631 53.050 0.140 0.000 0.941 143 N CB 2.249 40.848 38.487 0.186 0.000 1.115 143 N HN 0.331 nan 8.380 nan 0.000 0.492 144 L N 2.101 123.396 121.223 0.121 0.000 2.330 144 L HA 0.513 4.850 4.340 -0.005 0.000 0.271 144 L C -0.466 176.564 176.870 0.267 0.000 1.013 144 L CA -0.820 54.111 54.840 0.153 0.000 0.816 144 L CB 1.625 43.763 42.059 0.132 0.000 1.287 144 L HN 0.370 nan 8.230 nan 0.000 0.435 145 L N 2.279 123.654 121.223 0.254 0.000 2.313 145 L HA 0.459 4.796 4.340 -0.005 0.000 0.283 145 L C -1.051 175.981 176.870 0.270 0.000 1.013 145 L CA -0.234 54.751 54.840 0.241 0.000 0.816 145 L CB 1.014 43.145 42.059 0.119 0.000 1.236 145 L HN 0.622 nan 8.230 nan 0.000 0.419 146 H N 3.283 122.412 119.070 0.100 0.000 2.581 146 H HA 0.718 5.271 4.556 -0.004 0.000 0.308 146 H C -0.866 174.402 175.328 -0.100 0.000 1.040 146 H CA -0.040 55.924 56.048 -0.140 0.000 1.231 146 H CB 0.931 30.615 29.762 -0.130 0.000 1.396 146 H HN 0.719 nan 8.280 nan 0.000 0.467 147 S N 2.468 117.919 115.700 -0.414 0.000 2.599 147 S HA 0.544 5.011 4.470 -0.005 0.000 0.294 147 S C 0.952 175.318 174.600 -0.389 0.000 1.094 147 S CA -0.445 57.569 58.200 -0.310 0.000 0.931 147 S CB 1.572 64.688 63.200 -0.141 0.000 1.093 147 S HN 1.216 nan 8.310 nan 0.000 0.488 148 G N 0.594 109.235 108.800 -0.264 0.000 2.180 148 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.263 148 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.263 148 G C 0.503 175.269 174.900 -0.224 0.000 0.989 148 G CA 1.188 46.168 45.100 -0.201 0.000 0.692 148 G HN 1.471 nan 8.290 nan 0.000 0.526 149 Q N -2.215 117.356 119.800 -0.383 0.000 2.348 149 Q HA -0.248 4.089 4.340 -0.005 0.000 0.221 149 Q C 1.508 177.375 176.000 -0.222 0.000 0.735 149 Q CA 3.332 58.963 55.803 -0.287 0.000 1.351 149 Q CB -1.844 26.878 28.738 -0.027 0.000 1.640 149 Q HN 1.784 nan 8.270 nan 0.000 0.667 150 T N -5.198 109.128 114.554 -0.381 0.000 3.326 150 T HA 0.372 4.719 4.350 -0.005 0.000 0.302 150 T C -0.279 174.118 174.700 -0.505 0.000 0.908 150 T CA 0.199 62.117 62.100 -0.304 0.000 0.933 150 T CB 0.110 68.914 68.868 -0.107 0.000 1.194 150 T HN 0.423 nan 8.240 nan 0.000 0.585 151 H N -0.372 118.319 119.070 -0.632 0.000 2.974 151 H HA 0.627 5.180 4.556 -0.005 0.000 0.366 151 H C -2.119 172.911 175.328 -0.496 0.000 1.155 151 H CA -0.877 54.885 56.048 -0.476 0.000 1.186 151 H CB 1.418 30.997 29.762 -0.305 0.000 1.799 151 H HN 0.114 nan 8.280 nan 0.000 0.541 152 F N 2.569 122.256 119.950 -0.438 0.000 2.482 152 F HA 0.382 4.906 4.527 -0.005 0.000 0.331 152 F C -0.205 175.463 175.800 -0.221 0.000 1.115 152 F CA -0.547 57.357 58.000 -0.160 0.000 0.955 152 F CB 1.681 40.634 39.000 -0.079 0.000 1.136 152 F HN 0.456 nan 8.300 nan 0.000 0.452 153 D N 0.901 121.412 120.400 0.185 0.000 2.450 153 D HA 0.647 5.284 4.640 -0.005 0.000 0.238 153 D C -0.735 175.628 176.300 0.105 0.000 1.020 153 D CA -0.533 53.549 54.000 0.135 0.000 1.010 153 D CB 2.316 43.212 40.800 0.159 0.000 1.342 153 D HN 0.555 nan 8.370 nan 0.000 0.530 154 A N 0.627 123.486 122.820 0.066 0.000 2.304 154 A HA 0.660 4.977 4.320 -0.005 0.000 0.301 154 A C -0.529 177.092 177.584 0.060 0.000 1.132 154 A CA -0.374 51.693 52.037 0.050 0.000 0.819 154 A CB 0.404 19.428 19.000 0.039 0.000 1.094 154 A HN 0.458 nan 8.150 nan 0.000 0.492 155 L N 1.683 122.935 121.223 0.048 0.000 2.365 155 L HA 0.582 4.919 4.340 -0.005 0.000 0.273 155 L C 0.087 177.070 176.870 0.189 0.000 1.000 155 L CA -0.449 54.422 54.840 0.052 0.000 0.819 155 L CB 1.953 43.847 42.059 -0.273 0.000 1.284 155 L HN 0.752 nan 8.230 nan 0.000 0.418 156 R N 2.948 123.628 120.500 0.300 0.000 2.494 156 R HA 0.567 4.904 4.340 -0.005 0.000 0.305 156 R C -0.766 175.790 176.300 0.427 0.000 0.959 156 R CA -0.898 55.393 56.100 0.318 0.000 0.864 156 R CB 2.370 32.791 30.300 0.202 0.000 1.159 156 R HN 0.515 nan 8.270 nan 0.000 0.446 157 I N 3.950 124.729 120.570 0.350 0.000 2.710 157 I HA -0.055 4.112 4.170 -0.005 0.000 0.286 157 I C 0.681 176.906 176.117 0.179 0.000 1.181 157 I CA 0.122 61.500 61.300 0.130 0.000 1.430 157 I CB 0.372 38.412 38.000 0.067 0.000 1.367 157 I HN 0.353 nan 8.210 nan 0.000 0.577 158 L N 8.964 130.308 121.223 0.202 0.000 2.485 158 L HA 0.042 4.379 4.340 -0.005 0.000 0.275 158 L C -1.054 175.908 176.870 0.153 0.000 1.207 158 L CA -1.142 53.823 54.840 0.207 0.000 0.855 158 L CB 0.118 42.333 42.059 0.259 0.000 1.114 158 L HN 0.465 nan 8.230 nan 0.000 0.485 159 P HA -0.234 nan 4.420 nan 0.000 0.217 159 P C 1.118 178.393 177.300 -0.041 0.000 1.148 159 P CA 1.187 64.304 63.100 0.028 0.000 0.828 159 P CB -0.057 31.647 31.700 0.006 0.000 0.783 160 Q N -1.117 118.571 119.800 -0.186 0.000 2.364 160 Q HA -0.116 4.221 4.340 -0.005 0.000 0.209 160 Q C 1.226 176.971 176.000 -0.425 0.000 0.977 160 Q CA 1.390 56.966 55.803 -0.378 0.000 0.885 160 Q CB -0.960 27.420 28.738 -0.597 0.000 0.941 160 Q HN 0.270 nan 8.270 nan 0.000 0.464 161 F N 1.306 121.298 119.950 0.071 0.000 2.721 161 F HA 0.319 4.843 4.527 -0.005 0.000 0.301 161 F C 0.889 176.809 175.800 0.201 0.000 1.096 161 F CA -0.560 57.526 58.000 0.143 0.000 1.308 161 F CB 0.347 39.446 39.000 0.165 0.000 1.086 161 F HN -0.023 nan 8.300 nan 0.000 0.587 162 E N 0.000 120.354 120.200 0.257 0.000 2.725 162 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 162 E CA 0.000 56.513 56.400 0.189 0.000 0.976 162 E CB 0.000 29.785 29.700 0.141 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440