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 2gt2_1_A DATA FIRST_RESID 3 DATA SEQUENCE FLRQEDFATV VRSTPLVSLD FIVENSRGEF LLGKRTNRPA QGYWFVPGGR DATA SEQUENCE VQKDETLEAA FERLTMAELG LRLPITAGQF YGVWQHFYDD NFSGTDFTTH DATA SEQUENCE YVVLGFRFRV SEEELLXXXX XXXDYRWLTS DALLASDNVH ANSRAYFLAE DATA SEQUENCE KRTGVPGL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.783 175.800 -0.028 0.000 0.967 3 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 3 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 4 L N 3.044 124.347 121.223 0.133 0.000 2.307 4 L HA 0.658 4.998 4.340 -0.000 0.000 0.282 4 L C 0.065 176.980 176.870 0.075 0.000 1.051 4 L CA -0.983 53.904 54.840 0.077 0.000 0.804 4 L CB 1.459 43.550 42.059 0.053 0.000 1.197 4 L HN 0.640 nan 8.230 nan 0.000 0.431 5 R N 1.456 122.008 120.500 0.087 0.000 2.459 5 R HA 0.162 4.502 4.340 -0.000 0.000 0.281 5 R C 0.663 177.043 176.300 0.133 0.000 1.050 5 R CA -0.674 55.479 56.100 0.090 0.000 1.055 5 R CB 0.946 31.294 30.300 0.079 0.000 1.045 5 R HN 0.615 nan 8.270 nan 0.000 0.495 6 Q N 2.040 121.931 119.800 0.153 0.000 2.124 6 Q HA -0.322 4.018 4.340 -0.000 0.000 0.215 6 Q C 0.958 177.140 176.000 0.304 0.000 1.015 6 Q CA 2.973 58.933 55.803 0.262 0.000 0.890 6 Q CB -0.183 28.695 28.738 0.234 0.000 0.966 6 Q HN 0.860 nan 8.270 nan 0.000 0.412 7 E N 0.182 120.500 120.200 0.196 0.000 2.110 7 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 7 E C 1.717 178.398 176.600 0.134 0.000 0.988 7 E CA 1.402 57.895 56.400 0.155 0.000 0.804 7 E CB -0.198 29.560 29.700 0.097 0.000 0.745 7 E HN 0.513 nan 8.360 nan 0.000 0.458 8 D N -0.405 120.074 120.400 0.132 0.000 2.194 8 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 8 D C 1.383 177.761 176.300 0.129 0.000 0.964 8 D CA 0.497 54.557 54.000 0.101 0.000 0.846 8 D CB -0.180 40.672 40.800 0.087 0.000 0.962 8 D HN 0.112 nan 8.370 nan 0.000 0.490 9 F N 1.607 121.568 119.950 0.019 0.000 2.259 9 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 9 F C 2.108 177.957 175.800 0.081 0.000 1.088 9 F CA 0.821 58.792 58.000 -0.048 0.000 1.358 9 F CB -0.195 38.664 39.000 -0.235 0.000 1.040 9 F HN -0.087 nan 8.300 nan 0.000 0.505 10 A N -0.363 122.618 122.820 0.269 0.000 1.877 10 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 10 A C 2.223 179.703 177.584 -0.174 0.000 1.186 10 A CA 2.391 54.595 52.037 0.279 0.000 0.620 10 A CB -1.437 17.776 19.000 0.355 0.000 0.822 10 A HN 0.397 nan 8.150 nan 0.000 0.443 11 T N -0.278 114.203 114.554 -0.120 0.000 2.720 11 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 11 T C 1.876 176.458 174.700 -0.197 0.000 1.037 11 T CA 1.575 63.573 62.100 -0.171 0.000 1.144 11 T CB -0.548 68.273 68.868 -0.079 0.000 0.864 11 T HN 0.147 nan 8.240 nan 0.000 0.444 12 V N 1.214 121.018 119.914 -0.183 0.000 2.233 12 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 12 V C 2.704 178.623 176.094 -0.290 0.000 1.050 12 V CA 1.566 63.738 62.300 -0.213 0.000 1.010 12 V CB -0.756 30.955 31.823 -0.187 0.000 0.637 12 V HN 0.315 nan 8.190 nan 0.000 0.444 13 V N -0.317 119.340 119.914 -0.429 0.000 2.392 13 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 13 V C 2.578 178.587 176.094 -0.143 0.000 1.059 13 V CA 2.155 64.285 62.300 -0.282 0.000 1.051 13 V CB -0.837 30.908 31.823 -0.130 0.000 0.658 13 V HN 0.442 nan 8.190 nan 0.000 0.455 14 R N -0.163 120.117 120.500 -0.367 0.000 2.096 14 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 14 R C 2.170 178.360 176.300 -0.182 0.000 1.127 14 R CA 1.818 57.653 56.100 -0.441 0.000 0.968 14 R CB -0.055 29.818 30.300 -0.712 0.000 0.861 14 R HN 0.563 nan 8.270 nan 0.000 0.440 15 S N -1.630 113.977 115.700 -0.155 0.000 2.506 15 S HA 0.079 4.549 4.470 -0.000 0.000 0.219 15 S C 0.509 175.080 174.600 -0.048 0.000 1.031 15 S CA -0.082 58.064 58.200 -0.090 0.000 0.911 15 S CB 1.212 64.355 63.200 -0.094 0.000 0.812 15 S HN 0.172 nan 8.310 nan 0.000 0.497 16 T N 2.679 117.196 114.554 -0.062 0.000 2.889 16 T HA 0.422 4.772 4.350 -0.000 0.000 0.315 16 T C -3.157 171.474 174.700 -0.114 0.000 1.291 16 T CA -1.740 60.323 62.100 -0.061 0.000 1.028 16 T CB 1.603 70.427 68.868 -0.073 0.000 1.235 16 T HN -0.200 nan 8.240 nan 0.000 0.491 17 P HA 0.294 nan 4.420 nan 0.000 0.271 17 P C -0.533 176.588 177.300 -0.299 0.000 1.216 17 P CA -0.258 62.567 63.100 -0.458 0.000 0.776 17 P CB 0.452 31.688 31.700 -0.773 0.000 0.881 18 L N 2.230 123.247 121.223 -0.342 0.000 2.439 18 L HA 0.357 4.697 4.340 -0.000 0.000 0.261 18 L C 0.363 177.173 176.870 -0.101 0.000 1.153 18 L CA -0.942 53.751 54.840 -0.246 0.000 0.808 18 L CB 0.760 42.541 42.059 -0.463 0.000 1.126 18 L HN 0.114 nan 8.230 nan 0.000 0.460 19 V N 1.111 121.036 119.914 0.018 0.000 2.417 19 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 19 V C -0.035 176.158 176.094 0.165 0.000 1.024 19 V CA -0.349 62.003 62.300 0.088 0.000 0.861 19 V CB 1.479 33.342 31.823 0.067 0.000 0.985 19 V HN 0.929 nan 8.190 nan 0.000 0.436 20 S N 5.342 121.156 115.700 0.191 0.000 2.627 20 S HA 0.836 5.306 4.470 -0.000 0.000 0.283 20 S C -1.150 173.511 174.600 0.101 0.000 1.127 20 S CA -0.936 57.351 58.200 0.144 0.000 0.863 20 S CB 1.875 65.151 63.200 0.127 0.000 1.121 20 S HN 0.449 nan 8.310 nan 0.000 0.479 21 L N 1.557 122.788 121.223 0.012 0.000 2.322 21 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 21 L C -1.030 175.612 176.870 -0.381 0.000 1.014 21 L CA -0.745 54.081 54.840 -0.024 0.000 0.815 21 L CB 1.491 43.566 42.059 0.028 0.000 1.247 21 L HN 0.623 nan 8.230 nan 0.000 0.421 22 D N 2.089 122.331 120.400 -0.263 0.000 2.256 22 D HA 0.522 5.162 4.640 -0.000 0.000 0.246 22 D C -1.048 175.071 176.300 -0.301 0.000 1.042 22 D CA -0.015 53.768 54.000 -0.362 0.000 0.841 22 D CB 1.783 42.492 40.800 -0.151 0.000 1.223 22 D HN 0.025 nan 8.370 nan 0.000 0.470 23 F N 1.845 121.771 119.950 -0.040 0.000 2.426 23 F HA 0.425 4.952 4.527 -0.000 0.000 0.348 23 F C 0.232 175.860 175.800 -0.287 0.000 1.124 23 F CA -1.037 56.894 58.000 -0.114 0.000 1.008 23 F CB 0.706 39.680 39.000 -0.042 0.000 1.139 23 F HN 0.102 nan 8.300 nan 0.000 0.452 24 I N 4.504 124.927 120.570 -0.244 0.000 2.281 24 I HA 0.234 4.404 4.170 -0.000 0.000 0.293 24 I C -0.421 175.558 176.117 -0.230 0.000 1.085 24 I CA -0.131 61.008 61.300 -0.268 0.000 1.257 24 I CB 0.513 38.183 38.000 -0.550 0.000 1.430 24 I HN 0.207 nan 8.210 nan 0.000 0.489 25 V N 6.298 126.184 119.914 -0.046 0.000 2.347 25 V HA 0.353 4.473 4.120 -0.000 0.000 0.280 25 V C 0.180 176.428 176.094 0.256 0.000 1.021 25 V CA -0.710 61.539 62.300 -0.084 0.000 0.847 25 V CB 1.284 33.073 31.823 -0.057 0.000 0.990 25 V HN 0.641 nan 8.190 nan 0.000 0.444 26 E N 4.398 124.691 120.200 0.154 0.000 2.179 26 E HA 0.401 4.751 4.350 -0.000 0.000 0.275 26 E C -0.413 176.194 176.600 0.011 0.000 0.945 26 E CA -0.662 55.705 56.400 -0.054 0.000 0.792 26 E CB 1.402 30.975 29.700 -0.211 0.000 1.125 26 E HN 0.857 nan 8.360 nan 0.000 0.397 27 N N 1.623 120.234 118.700 -0.148 0.000 2.593 27 N HA 0.112 4.852 4.740 -0.000 0.000 0.304 27 N C 0.497 175.839 175.510 -0.280 0.000 1.296 27 N CA -0.417 52.405 53.050 -0.381 0.000 0.950 27 N CB 0.145 38.027 38.487 -1.008 0.000 1.127 27 N HN 0.270 nan 8.380 nan 0.000 0.587 28 S N -0.668 114.861 115.700 -0.285 0.000 2.383 28 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 28 S C 1.385 175.883 174.600 -0.170 0.000 1.030 28 S CA 1.024 59.109 58.200 -0.192 0.000 1.002 28 S CB -0.339 62.752 63.200 -0.181 0.000 0.829 28 S HN 0.499 nan 8.310 nan 0.000 0.467 29 R N 0.414 120.790 120.500 -0.206 0.000 2.310 29 R HA 0.210 4.550 4.340 -0.000 0.000 0.202 29 R C 1.305 177.518 176.300 -0.146 0.000 0.933 29 R CA 0.498 56.507 56.100 -0.153 0.000 1.054 29 R CB -0.103 30.108 30.300 -0.148 0.000 0.985 29 R HN 0.420 nan 8.270 nan 0.000 0.489 30 G N 1.901 110.580 108.800 -0.202 0.000 2.160 30 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.251 30 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.251 30 G C -0.298 174.358 174.900 -0.408 0.000 1.008 30 G CA 0.149 45.092 45.100 -0.262 0.000 0.724 30 G HN 0.431 nan 8.290 nan 0.000 0.514 31 E N -1.154 118.845 120.200 -0.334 0.000 2.250 31 E HA 0.716 5.066 4.350 -0.000 0.000 0.269 31 E C -0.470 176.016 176.600 -0.189 0.000 1.018 31 E CA -0.734 55.566 56.400 -0.167 0.000 0.873 31 E CB 0.918 30.662 29.700 0.073 0.000 1.134 31 E HN 0.179 nan 8.360 nan 0.000 0.403 32 F N 0.934 121.044 119.950 0.267 0.000 2.508 32 F HA 0.284 4.811 4.527 -0.000 0.000 0.325 32 F C -0.311 175.471 175.800 -0.030 0.000 1.090 32 F CA -1.187 56.932 58.000 0.199 0.000 0.945 32 F CB 0.973 40.033 39.000 0.099 0.000 1.156 32 F HN 0.231 nan 8.300 nan 0.000 0.463 33 L N 4.205 125.322 121.223 -0.177 0.000 2.360 33 L HA 0.491 4.831 4.340 -0.000 0.000 0.276 33 L C -1.093 175.709 176.870 -0.113 0.000 1.121 33 L CA 0.150 54.621 54.840 -0.615 0.000 0.845 33 L CB 0.030 41.554 42.059 -0.890 0.000 1.143 33 L HN 0.509 nan 8.230 nan 0.000 0.452 34 L N 4.467 125.680 121.223 -0.017 0.000 2.388 34 L HA 0.816 5.156 4.340 -0.000 0.000 0.264 34 L C 0.133 177.209 176.870 0.344 0.000 0.998 34 L CA -0.506 54.457 54.840 0.204 0.000 0.817 34 L CB 2.176 44.371 42.059 0.227 0.000 1.338 34 L HN 0.725 nan 8.230 nan 0.000 0.414 35 G N 0.763 109.693 108.800 0.217 0.000 2.542 35 G HA2 0.493 4.453 3.960 -0.000 0.000 0.311 35 G HA3 0.493 4.453 3.960 -0.000 0.000 0.311 35 G C -1.524 173.098 174.900 -0.462 0.000 1.298 35 G CA -0.577 44.368 45.100 -0.258 0.000 0.973 35 G HN 0.482 nan 8.290 nan 0.000 0.487 36 K N 1.461 121.171 120.400 -1.150 0.000 2.339 36 K HA 0.266 4.586 4.320 -0.000 0.000 0.286 36 K C 0.329 176.578 176.600 -0.585 0.000 1.050 36 K CA -0.370 55.128 56.287 -1.315 0.000 0.956 36 K CB 0.537 32.002 32.500 -1.725 0.000 0.990 36 K HN 0.380 nan 8.250 nan 0.000 0.475 37 R N 2.389 122.717 120.500 -0.287 0.000 2.298 37 R HA 0.053 4.393 4.340 -0.000 0.000 0.310 37 R C 0.544 176.759 176.300 -0.142 0.000 1.068 37 R CA 0.090 56.113 56.100 -0.128 0.000 0.957 37 R CB 0.823 31.150 30.300 0.046 0.000 1.003 37 R HN 0.836 nan 8.270 nan 0.000 0.454 38 T N -1.163 113.308 114.554 -0.137 0.000 3.023 38 T HA 0.144 4.494 4.350 -0.000 0.000 0.253 38 T C 0.270 174.933 174.700 -0.062 0.000 1.038 38 T CA -0.125 61.910 62.100 -0.108 0.000 0.962 38 T CB 0.111 68.910 68.868 -0.115 0.000 1.018 38 T HN 0.494 nan 8.240 nan 0.000 0.521 39 N N 0.119 118.788 118.700 -0.053 0.000 2.509 39 N HA 0.520 5.260 4.740 -0.000 0.000 0.280 39 N C -1.024 174.470 175.510 -0.026 0.000 1.306 39 N CA -1.148 51.886 53.050 -0.028 0.000 0.782 39 N CB 1.490 39.969 38.487 -0.013 0.000 1.493 39 N HN -0.011 nan 8.380 nan 0.000 0.498 40 R N 0.781 121.273 120.500 -0.012 0.000 2.734 40 R HA 0.203 4.543 4.340 -0.000 0.000 0.266 40 R C -2.125 174.148 176.300 -0.045 0.000 1.044 40 R CA -0.859 55.226 56.100 -0.024 0.000 1.128 40 R CB -0.083 30.198 30.300 -0.032 0.000 1.010 40 R HN 0.416 nan 8.270 nan 0.000 0.461 41 P HA 0.095 nan 4.420 nan 0.000 0.278 41 P C -0.753 176.456 177.300 -0.152 0.000 1.258 41 P CA -0.210 62.786 63.100 -0.173 0.000 0.811 41 P CB 0.958 32.458 31.700 -0.332 0.000 1.063 42 A N -0.154 122.714 122.820 0.081 0.000 2.745 42 A HA -0.252 4.068 4.320 -0.000 0.000 0.296 42 A C 0.612 178.423 177.584 0.379 0.000 1.500 42 A CA 0.774 52.998 52.037 0.312 0.000 0.766 42 A CB -2.657 16.580 19.000 0.394 0.000 1.030 42 A HN 0.679 nan 8.150 nan 0.000 0.489 43 Q N -1.068 118.857 119.800 0.207 0.000 2.283 43 Q HA 0.325 4.665 4.340 -0.000 0.000 0.301 43 Q C 1.580 177.676 176.000 0.160 0.000 1.063 43 Q CA 1.803 57.686 55.803 0.133 0.000 0.952 43 Q CB -0.017 28.757 28.738 0.059 0.000 1.166 43 Q HN 1.984 nan 8.270 nan 0.000 0.381 44 G N 2.322 111.158 108.800 0.059 0.000 2.258 44 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.233 44 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.233 44 G C -0.518 174.326 174.900 -0.094 0.000 1.006 44 G CA 0.005 45.071 45.100 -0.057 0.000 0.620 44 G HN 0.619 nan 8.290 nan 0.000 0.511 45 Y N -0.456 119.887 120.300 0.073 0.000 2.300 45 Y HA 0.567 5.117 4.550 -0.000 0.000 0.328 45 Y C 0.426 176.258 175.900 -0.114 0.000 1.270 45 Y CA -0.458 57.666 58.100 0.041 0.000 1.352 45 Y CB 0.567 39.045 38.460 0.030 0.000 1.286 45 Y HN 0.172 nan 8.280 nan 0.000 0.536 46 W N 2.585 123.820 121.300 -0.109 0.000 2.433 46 W HA 0.537 5.197 4.660 -0.000 0.000 0.315 46 W C -1.407 174.912 176.519 -0.334 0.000 1.087 46 W CA -0.620 56.650 57.345 -0.124 0.000 1.205 46 W CB 0.489 29.893 29.460 -0.094 0.000 1.288 46 W HN 0.165 nan 8.180 nan 0.000 0.504 47 F N 1.767 121.833 119.950 0.192 0.000 2.588 47 F HA 0.501 5.028 4.527 -0.000 0.000 0.314 47 F C 0.512 176.383 175.800 0.118 0.000 1.069 47 F CA -1.661 56.415 58.000 0.126 0.000 0.931 47 F CB 0.907 39.920 39.000 0.023 0.000 1.260 47 F HN 0.123 nan 8.300 nan 0.000 0.465 48 V N 0.201 120.307 119.914 0.321 0.000 3.032 48 V HA 0.227 4.347 4.120 -0.000 0.000 0.307 48 V C -2.520 173.670 176.094 0.161 0.000 1.097 48 V CA -1.427 60.997 62.300 0.207 0.000 1.191 48 V CB -0.441 31.468 31.823 0.142 0.000 0.964 48 V HN 0.518 nan 8.190 nan 0.000 0.494 49 P HA 0.586 nan 4.420 nan 0.000 0.269 49 P C 0.293 177.573 177.300 -0.034 0.000 1.215 49 P CA 0.825 64.008 63.100 0.138 0.000 0.780 49 P CB 0.811 32.661 31.700 0.250 0.000 0.898 50 G N -0.779 107.953 108.800 -0.114 0.000 2.317 50 G HA2 0.572 4.532 3.960 -0.000 0.000 0.293 50 G HA3 0.572 4.532 3.960 -0.000 0.000 0.293 50 G C -1.312 173.468 174.900 -0.201 0.000 1.287 50 G CA -0.000 44.874 45.100 -0.377 0.000 0.850 50 G HN 0.764 nan 8.290 nan 0.000 0.515 51 G N -1.176 107.504 108.800 -0.200 0.000 2.466 51 G HA2 0.697 4.657 3.960 -0.000 0.000 0.291 51 G HA3 0.697 4.657 3.960 -0.000 0.000 0.291 51 G C -0.764 174.133 174.900 -0.005 0.000 1.460 51 G CA -0.094 44.962 45.100 -0.073 0.000 0.791 51 G HN 1.218 nan 8.290 nan 0.000 0.505 52 R N -0.454 120.088 120.500 0.070 0.000 2.459 52 R HA 0.670 5.010 4.340 -0.000 0.000 0.281 52 R C -0.539 175.811 176.300 0.083 0.000 1.050 52 R CA -0.617 55.560 56.100 0.128 0.000 1.055 52 R CB 1.372 31.789 30.300 0.196 0.000 1.045 52 R HN 0.247 nan 8.270 nan 0.000 0.495 53 V N 3.494 123.464 119.914 0.094 0.000 2.530 53 V HA 0.083 4.203 4.120 -0.000 0.000 0.282 53 V C 0.382 176.507 176.094 0.052 0.000 1.048 53 V CA -0.268 62.078 62.300 0.077 0.000 0.997 53 V CB 1.002 32.881 31.823 0.094 0.000 0.987 53 V HN 0.777 nan 8.190 nan 0.000 0.477 54 Q N 2.201 122.018 119.800 0.029 0.000 2.193 54 Q HA 0.414 4.753 4.340 -0.000 0.000 0.246 54 Q C -0.308 175.688 176.000 -0.007 0.000 0.959 54 Q CA -1.171 54.633 55.803 0.002 0.000 0.904 54 Q CB 1.264 29.985 28.738 -0.029 0.000 1.238 54 Q HN 0.529 nan 8.270 nan 0.000 0.469 55 K N 1.469 121.856 120.400 -0.022 0.000 2.491 55 K HA -0.145 4.174 4.320 -0.000 0.000 0.279 55 K C -0.557 176.021 176.600 -0.036 0.000 1.026 55 K CA 0.806 57.077 56.287 -0.026 0.000 1.070 55 K CB -0.099 32.379 32.500 -0.036 0.000 0.887 55 K HN 0.549 nan 8.250 nan 0.000 0.481 56 D N 1.328 121.715 120.400 -0.022 0.000 3.059 56 D HA -0.219 4.421 4.640 -0.000 0.000 0.220 56 D C -0.691 175.598 176.300 -0.018 0.000 1.169 56 D CA 1.220 55.207 54.000 -0.022 0.000 0.902 56 D CB -0.849 39.931 40.800 -0.034 0.000 1.116 56 D HN 0.799 nan 8.370 nan 0.000 0.417 57 E N 0.765 120.960 120.200 -0.009 0.000 2.197 57 E HA 0.354 4.704 4.350 -0.000 0.000 0.281 57 E C 0.381 176.994 176.600 0.023 0.000 0.995 57 E CA -0.411 55.992 56.400 0.004 0.000 0.808 57 E CB 0.905 30.610 29.700 0.008 0.000 1.093 57 E HN 0.190 nan 8.360 nan 0.000 0.394 58 T N 1.395 115.963 114.554 0.024 0.000 2.860 58 T HA 0.121 4.471 4.350 -0.000 0.000 0.299 58 T C 1.600 176.336 174.700 0.060 0.000 1.045 58 T CA -0.576 61.545 62.100 0.034 0.000 1.071 58 T CB 0.635 69.516 68.868 0.022 0.000 0.985 58 T HN 0.563 nan 8.240 nan 0.000 0.537 59 L N 0.353 121.621 121.223 0.075 0.000 2.083 59 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 59 L C 2.899 179.831 176.870 0.103 0.000 1.083 59 L CA 1.526 56.437 54.840 0.119 0.000 0.752 59 L CB -0.715 41.430 42.059 0.143 0.000 0.899 59 L HN 0.705 nan 8.230 nan 0.000 0.433 60 E N 0.474 120.702 120.200 0.047 0.000 2.051 60 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 60 E C 2.290 178.925 176.600 0.059 0.000 0.991 60 E CA 1.514 57.923 56.400 0.014 0.000 0.799 60 E CB -0.340 29.350 29.700 -0.017 0.000 0.748 60 E HN 0.447 nan 8.360 nan 0.000 0.449 61 A N 0.780 123.632 122.820 0.054 0.000 1.930 61 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 61 A C 2.341 179.974 177.584 0.081 0.000 1.175 61 A CA 1.691 53.761 52.037 0.054 0.000 0.627 61 A CB -0.777 18.242 19.000 0.033 0.000 0.815 61 A HN 0.277 nan 8.150 nan 0.000 0.443 62 A N -1.085 121.798 122.820 0.105 0.000 1.877 62 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 62 A C 2.049 179.737 177.584 0.174 0.000 1.186 62 A CA 1.590 53.702 52.037 0.126 0.000 0.620 62 A CB -0.760 18.322 19.000 0.137 0.000 0.822 62 A HN 0.603 nan 8.150 nan 0.000 0.443 63 F N 0.856 120.832 119.950 0.044 0.000 2.095 63 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 63 F C 2.361 178.136 175.800 -0.041 0.000 1.104 63 F CA 2.318 60.331 58.000 0.021 0.000 1.232 63 F CB -0.183 38.715 39.000 -0.169 0.000 0.987 63 F HN 0.359 nan 8.300 nan 0.000 0.475 64 E N -0.301 119.997 120.200 0.164 0.000 2.077 64 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 64 E C 2.336 178.933 176.600 -0.005 0.000 0.989 64 E CA 1.187 57.617 56.400 0.051 0.000 0.800 64 E CB -0.320 29.411 29.700 0.051 0.000 0.746 64 E HN 0.397 nan 8.360 nan 0.000 0.452 65 R N 0.986 121.503 120.500 0.028 0.000 2.075 65 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 65 R C 2.284 178.600 176.300 0.026 0.000 1.126 65 R CA 1.037 57.152 56.100 0.026 0.000 0.963 65 R CB -0.130 30.195 30.300 0.041 0.000 0.858 65 R HN 0.141 nan 8.270 nan 0.000 0.435 66 L N 0.423 121.679 121.223 0.055 0.000 2.131 66 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 66 L C 2.596 179.535 176.870 0.115 0.000 1.087 66 L CA 1.549 56.468 54.840 0.133 0.000 0.767 66 L CB -0.458 41.749 42.059 0.246 0.000 0.917 66 L HN 0.423 nan 8.230 nan 0.000 0.441 67 T N -2.645 111.813 114.554 -0.159 0.000 2.788 67 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 67 T C 1.746 176.365 174.700 -0.135 0.000 1.044 67 T CA 1.261 63.155 62.100 -0.343 0.000 1.139 67 T CB -0.244 68.233 68.868 -0.652 0.000 0.867 67 T HN 0.103 nan 8.240 nan 0.000 0.454 68 M N 2.323 121.873 119.600 -0.084 0.000 2.123 68 M HA 0.360 4.840 4.480 -0.000 0.000 0.263 68 M C 2.476 178.770 176.300 -0.009 0.000 1.069 68 M CA 1.352 56.627 55.300 -0.041 0.000 1.133 68 M CB -1.010 31.574 32.600 -0.028 0.000 1.356 68 M HN 0.310 nan 8.290 nan 0.000 0.415 69 A N -0.284 122.543 122.820 0.013 0.000 1.873 69 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 69 A C 2.097 179.708 177.584 0.045 0.000 1.186 69 A CA 1.773 53.828 52.037 0.030 0.000 0.616 69 A CB -0.695 18.328 19.000 0.040 0.000 0.823 69 A HN 0.564 nan 8.150 nan 0.000 0.442 70 E N -0.453 119.791 120.200 0.073 0.000 2.122 70 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 70 E C 1.805 178.431 176.600 0.044 0.000 0.977 70 E CA 0.855 57.319 56.400 0.106 0.000 0.820 70 E CB -0.071 29.751 29.700 0.203 0.000 0.770 70 E HN 0.664 nan 8.360 nan 0.000 0.462 71 L N -1.291 119.941 121.223 0.015 0.000 2.672 71 L HA 0.298 4.638 4.340 -0.000 0.000 0.236 71 L C 1.335 178.187 176.870 -0.030 0.000 1.092 71 L CA 0.399 55.228 54.840 -0.019 0.000 0.887 71 L CB 0.389 42.457 42.059 0.015 0.000 1.168 71 L HN 0.164 nan 8.230 nan 0.000 0.502 72 G N 1.608 110.393 108.800 -0.025 0.000 2.148 72 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 72 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 72 G C -0.367 174.520 174.900 -0.021 0.000 0.981 72 G CA 0.398 45.485 45.100 -0.021 0.000 0.670 72 G HN 0.177 nan 8.290 nan 0.000 0.528 73 L N 0.168 121.371 121.223 -0.034 0.000 2.446 73 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 73 L C 0.254 177.075 176.870 -0.082 0.000 0.975 73 L CA -1.151 53.663 54.840 -0.044 0.000 0.848 73 L CB 1.450 43.492 42.059 -0.029 0.000 1.225 73 L HN 0.192 nan 8.230 nan 0.000 0.410 74 R N 5.402 125.862 120.500 -0.067 0.000 2.288 74 R HA 0.456 4.796 4.340 -0.000 0.000 0.330 74 R C -1.434 174.813 176.300 -0.088 0.000 1.069 74 R CA -0.088 55.967 56.100 -0.074 0.000 0.941 74 R CB 0.071 30.346 30.300 -0.042 0.000 0.998 74 R HN 0.721 nan 8.270 nan 0.000 0.452 75 L N 7.339 128.485 121.223 -0.129 0.000 2.346 75 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 75 L C -2.000 174.888 176.870 0.031 0.000 1.007 75 L CA -2.417 52.357 54.840 -0.111 0.000 0.818 75 L CB 2.247 44.143 42.059 -0.271 0.000 1.284 75 L HN 0.532 nan 8.230 nan 0.000 0.424 76 P HA 0.116 nan 4.420 nan 0.000 0.276 76 P C 0.869 177.984 177.300 -0.307 0.000 1.244 76 P CA -0.328 62.733 63.100 -0.065 0.000 0.801 76 P CB 1.556 33.197 31.700 -0.098 0.000 1.006 77 I N 1.514 121.744 120.570 -0.566 0.000 2.423 77 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 77 I C 1.851 177.507 176.117 -0.768 0.000 1.151 77 I CA 2.118 62.653 61.300 -1.275 0.000 1.421 77 I CB -0.249 37.287 38.000 -0.773 0.000 1.079 77 I HN 0.422 nan 8.210 nan 0.000 0.431 78 T N -1.450 112.875 114.554 -0.382 0.000 2.962 78 T HA 0.000 4.350 4.350 -0.000 0.000 0.270 78 T C 1.788 176.399 174.700 -0.149 0.000 1.088 78 T CA 0.783 62.766 62.100 -0.195 0.000 1.127 78 T CB -0.440 68.358 68.868 -0.117 0.000 0.883 78 T HN 0.385 nan 8.240 nan 0.000 0.493 79 A N 1.443 124.137 122.820 -0.211 0.000 2.119 79 A HA 0.498 4.818 4.320 -0.000 0.000 0.217 79 A C 1.507 179.055 177.584 -0.059 0.000 1.153 79 A CA 0.465 52.419 52.037 -0.137 0.000 0.692 79 A CB -0.812 18.073 19.000 -0.191 0.000 0.799 79 A HN 0.654 nan 8.150 nan 0.000 0.458 80 G N -0.710 108.036 108.800 -0.091 0.000 2.367 80 G HA2 0.461 4.421 3.960 -0.000 0.000 0.314 80 G HA3 0.461 4.421 3.960 -0.000 0.000 0.314 80 G C -0.398 174.760 174.900 0.430 0.000 1.130 80 G CA -0.418 44.883 45.100 0.335 0.000 0.864 80 G HN 0.342 nan 8.290 nan 0.000 0.486 81 Q N 2.162 122.272 119.800 0.517 0.000 2.349 81 Q HA 0.259 4.599 4.340 -0.000 0.000 0.254 81 Q C -0.711 175.566 176.000 0.462 0.000 0.980 81 Q CA -0.840 55.212 55.803 0.415 0.000 0.924 81 Q CB 0.540 29.460 28.738 0.303 0.000 1.209 81 Q HN 0.414 nan 8.270 nan 0.000 0.445 82 F N 4.368 124.472 119.950 0.256 0.000 2.612 82 F HA -0.104 4.423 4.527 -0.000 0.000 0.389 82 F C -0.820 175.022 175.800 0.070 0.000 1.055 82 F CA 0.789 58.744 58.000 -0.076 0.000 1.232 82 F CB 0.344 39.303 39.000 -0.067 0.000 1.044 82 F HN 0.643 nan 8.300 nan 0.000 0.560 83 Y N 5.232 124.964 120.300 -0.948 0.000 2.672 83 Y HA 0.457 5.007 4.550 -0.000 0.000 0.272 83 Y C 0.326 175.950 175.900 -0.460 0.000 1.055 83 Y CA 0.107 57.903 58.100 -0.506 0.000 1.151 83 Y CB 0.231 38.541 38.460 -0.249 0.000 1.190 83 Y HN 0.945 nan 8.280 nan 0.000 0.574 84 G N -0.004 108.041 108.800 -1.258 0.000 2.707 84 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 84 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 84 G C -1.716 172.945 174.900 -0.399 0.000 1.315 84 G CA -0.649 44.008 45.100 -0.738 0.000 0.832 84 G HN 0.211 nan 8.290 nan 0.000 0.573 85 V N 0.847 120.627 119.914 -0.223 0.000 2.347 85 V HA 0.685 4.805 4.120 -0.000 0.000 0.280 85 V C -0.113 175.873 176.094 -0.179 0.000 1.021 85 V CA -0.285 62.012 62.300 -0.005 0.000 0.847 85 V CB 0.840 32.713 31.823 0.083 0.000 0.990 85 V HN 0.666 nan 8.190 nan 0.000 0.444 86 W N 2.661 123.929 121.300 -0.053 0.000 2.703 86 W HA 0.742 5.402 4.660 -0.000 0.000 0.359 86 W C -0.020 176.399 176.519 -0.166 0.000 1.168 86 W CA -0.821 56.471 57.345 -0.088 0.000 1.177 86 W CB 0.900 30.319 29.460 -0.070 0.000 1.434 86 W HN 0.528 nan 8.180 nan 0.000 0.618 87 Q N 0.756 120.602 119.800 0.077 0.000 2.285 87 Q HA 0.478 4.818 4.340 -0.000 0.000 0.269 87 Q C -1.611 174.290 176.000 -0.166 0.000 1.030 87 Q CA -0.806 54.922 55.803 -0.126 0.000 0.788 87 Q CB 1.862 30.554 28.738 -0.077 0.000 1.266 87 Q HN 0.700 nan 8.270 nan 0.000 0.438 88 H N 2.581 121.454 119.070 -0.328 0.000 2.539 88 H HA 0.481 5.037 4.556 -0.000 0.000 0.332 88 H C -1.363 173.675 175.328 -0.483 0.000 1.031 88 H CA -0.779 55.066 56.048 -0.339 0.000 1.206 88 H CB 1.215 30.896 29.762 -0.135 0.000 1.446 88 H HN 0.471 nan 8.280 nan 0.000 0.496 89 F N 2.672 122.599 119.950 -0.038 0.000 2.444 89 F HA 0.318 4.845 4.527 -0.000 0.000 0.342 89 F C -0.700 174.978 175.800 -0.202 0.000 1.121 89 F CA -0.775 57.202 58.000 -0.037 0.000 0.997 89 F CB 0.881 39.843 39.000 -0.065 0.000 1.130 89 F HN 0.451 nan 8.300 nan 0.000 0.454 90 Y N 1.460 121.939 120.300 0.297 0.000 2.364 90 Y HA 0.223 4.772 4.550 -0.000 0.000 0.340 90 Y C 0.902 176.897 175.900 0.158 0.000 0.975 90 Y CA -0.868 57.350 58.100 0.197 0.000 1.089 90 Y CB 1.368 39.923 38.460 0.159 0.000 1.192 90 Y HN 0.528 nan 8.280 nan 0.000 0.454 91 D N 1.198 121.752 120.400 0.256 0.000 2.371 91 D HA -0.082 4.558 4.640 -0.000 0.000 0.221 91 D C -0.070 176.299 176.300 0.116 0.000 0.986 91 D CA 0.959 55.054 54.000 0.157 0.000 0.899 91 D CB 0.139 41.006 40.800 0.113 0.000 0.902 91 D HN 0.765 nan 8.370 nan 0.000 0.530 92 D N -1.064 119.414 120.400 0.131 0.000 2.727 92 D HA 0.203 4.843 4.640 -0.000 0.000 0.264 92 D C -0.157 176.125 176.300 -0.031 0.000 1.101 92 D CA -0.714 53.288 54.000 0.003 0.000 1.122 92 D CB 0.557 41.351 40.800 -0.010 0.000 1.390 92 D HN 0.080 nan 8.370 nan 0.000 0.606 93 N N -1.714 116.877 118.700 -0.182 0.000 2.732 93 N HA 0.108 4.848 4.740 -0.000 0.000 0.259 93 N C 0.883 176.316 175.510 -0.129 0.000 1.402 93 N CA -0.728 52.234 53.050 -0.147 0.000 0.829 93 N CB 1.151 39.413 38.487 -0.376 0.000 1.495 93 N HN 0.388 nan 8.380 nan 0.000 0.511 94 F N 0.584 120.510 119.950 -0.041 0.000 2.167 94 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 94 F C 1.582 177.375 175.800 -0.011 0.000 1.066 94 F CA 1.836 59.849 58.000 0.021 0.000 1.285 94 F CB -0.977 38.126 39.000 0.172 0.000 1.032 94 F HN 0.505 nan 8.300 nan 0.000 0.495 95 S N -1.034 114.098 115.700 -0.947 0.000 2.593 95 S HA 0.668 5.138 4.470 -0.000 0.000 0.236 95 S C 0.649 174.979 174.600 -0.448 0.000 0.991 95 S CA 0.007 57.763 58.200 -0.741 0.000 0.963 95 S CB -0.067 62.512 63.200 -1.035 0.000 0.865 95 S HN 1.155 nan 8.310 nan 0.000 0.488 96 G N 1.306 109.869 108.800 -0.393 0.000 2.260 96 G HA2 0.139 4.099 3.960 -0.000 0.000 0.250 96 G HA3 0.139 4.099 3.960 -0.000 0.000 0.250 96 G C 0.079 174.803 174.900 -0.293 0.000 1.340 96 G CA 0.122 45.056 45.100 -0.277 0.000 1.056 96 G HN 0.788 nan 8.290 nan 0.000 0.471 97 T N -1.847 112.577 114.554 -0.217 0.000 3.132 97 T HA 0.300 4.650 4.350 -0.000 0.000 0.274 97 T C 1.159 175.770 174.700 -0.147 0.000 1.011 97 T CA 1.151 63.156 62.100 -0.159 0.000 0.899 97 T CB 0.269 69.095 68.868 -0.070 0.000 1.089 97 T HN 0.626 nan 8.240 nan 0.000 0.543 98 D N 1.677 121.950 120.400 -0.211 0.000 2.277 98 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 98 D C 0.515 176.876 176.300 0.102 0.000 0.962 98 D CA 0.209 54.184 54.000 -0.042 0.000 0.865 98 D CB -0.339 40.489 40.800 0.047 0.000 0.939 98 D HN 0.669 nan 8.370 nan 0.000 0.510 99 F N -1.025 118.921 119.950 -0.007 0.000 2.686 99 F HA 0.547 5.074 4.527 -0.000 0.000 0.311 99 F C -0.228 175.597 175.800 0.041 0.000 1.128 99 F CA -1.420 56.588 58.000 0.013 0.000 0.946 99 F CB 0.779 39.782 39.000 0.005 0.000 1.336 99 F HN -0.186 nan 8.300 nan 0.000 0.457 100 T N -1.382 113.352 114.554 0.299 0.000 2.874 100 T HA 0.677 5.027 4.350 -0.000 0.000 0.281 100 T C -0.369 174.515 174.700 0.308 0.000 0.994 100 T CA -0.450 61.793 62.100 0.239 0.000 1.015 100 T CB 1.411 70.409 68.868 0.218 0.000 1.028 100 T HN 0.756 nan 8.240 nan 0.000 0.523 101 T N 1.278 116.016 114.554 0.307 0.000 2.829 101 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 101 T C -0.943 173.987 174.700 0.382 0.000 0.999 101 T CA -0.612 61.662 62.100 0.289 0.000 0.983 101 T CB 0.769 69.787 68.868 0.251 0.000 0.968 101 T HN 0.871 nan 8.240 nan 0.000 0.446 102 H N 1.915 121.036 119.070 0.084 0.000 2.658 102 H HA 0.452 5.008 4.556 -0.000 0.000 0.337 102 H C -1.606 173.639 175.328 -0.137 0.000 1.009 102 H CA -0.880 55.205 56.048 0.061 0.000 1.231 102 H CB 0.799 30.652 29.762 0.151 0.000 1.508 102 H HN 0.575 nan 8.280 nan 0.000 0.517 103 Y N 3.646 124.036 120.300 0.150 0.000 2.352 103 Y HA 0.291 4.841 4.550 -0.000 0.000 0.339 103 Y C -0.269 175.558 175.900 -0.123 0.000 0.992 103 Y CA -0.802 57.285 58.100 -0.021 0.000 1.100 103 Y CB 1.970 40.458 38.460 0.047 0.000 1.192 103 Y HN 0.335 nan 8.280 nan 0.000 0.458 104 V N 5.118 125.022 119.914 -0.017 0.000 2.383 104 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 104 V C -0.446 175.683 176.094 0.060 0.000 1.036 104 V CA -0.738 61.564 62.300 0.003 0.000 0.889 104 V CB 1.071 32.883 31.823 -0.019 0.000 0.985 104 V HN 0.509 nan 8.190 nan 0.000 0.459 105 V N 6.594 126.529 119.914 0.035 0.000 2.495 105 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 105 V C -0.222 175.980 176.094 0.179 0.000 1.031 105 V CA -0.636 61.696 62.300 0.053 0.000 0.871 105 V CB 1.820 33.550 31.823 -0.156 0.000 0.988 105 V HN 0.645 nan 8.190 nan 0.000 0.432 106 L N 4.567 125.917 121.223 0.213 0.000 2.262 106 L HA 0.654 4.994 4.340 -0.000 0.000 0.288 106 L C 0.894 177.854 176.870 0.150 0.000 1.035 106 L CA -0.217 54.779 54.840 0.260 0.000 0.820 106 L CB 1.057 43.390 42.059 0.458 0.000 1.204 106 L HN 0.773 nan 8.230 nan 0.000 0.424 107 G N 2.494 111.271 108.800 -0.038 0.000 2.395 107 G HA2 0.612 4.572 3.960 -0.000 0.000 0.283 107 G HA3 0.612 4.572 3.960 -0.000 0.000 0.283 107 G C -1.125 173.604 174.900 -0.285 0.000 1.178 107 G CA -0.174 44.848 45.100 -0.131 0.000 0.837 107 G HN 0.330 nan 8.290 nan 0.000 0.518 108 F N 0.340 120.418 119.950 0.214 0.000 2.561 108 F HA 0.493 5.020 4.527 -0.000 0.000 0.313 108 F C 0.522 176.439 175.800 0.194 0.000 1.126 108 F CA -0.832 57.416 58.000 0.412 0.000 0.918 108 F CB 2.481 42.015 39.000 0.889 0.000 1.199 108 F HN 0.196 nan 8.300 nan 0.000 0.444 109 R N 3.435 124.084 120.500 0.248 0.000 2.407 109 R HA 0.767 5.107 4.340 -0.000 0.000 0.303 109 R C -1.465 174.982 176.300 0.244 0.000 0.981 109 R CA -0.647 55.424 56.100 -0.049 0.000 0.905 109 R CB 1.530 31.639 30.300 -0.319 0.000 1.099 109 R HN 0.649 nan 8.270 nan 0.000 0.459 110 F N -1.134 118.906 119.950 0.150 0.000 2.713 110 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 110 F C -1.067 174.809 175.800 0.127 0.000 1.141 110 F CA -1.403 56.680 58.000 0.139 0.000 0.939 110 F CB 1.175 40.263 39.000 0.147 0.000 1.325 110 F HN 0.213 nan 8.300 nan 0.000 0.453 111 R N 1.397 122.090 120.500 0.322 0.000 2.532 111 R HA 0.859 5.199 4.340 -0.000 0.000 0.295 111 R C -1.297 175.137 176.300 0.223 0.000 0.968 111 R CA -0.876 55.337 56.100 0.188 0.000 0.916 111 R CB 1.999 32.363 30.300 0.107 0.000 1.124 111 R HN 0.866 nan 8.270 nan 0.000 0.463 112 V N -0.325 119.687 119.914 0.163 0.000 3.102 112 V HA 0.581 4.701 4.120 -0.000 0.000 0.312 112 V C -0.574 175.529 176.094 0.014 0.000 1.135 112 V CA -0.947 61.434 62.300 0.136 0.000 1.022 112 V CB 1.964 33.922 31.823 0.225 0.000 1.056 112 V HN 0.709 nan 8.190 nan 0.000 0.436 113 S N 0.541 116.240 115.700 -0.002 0.000 2.439 113 S HA 0.198 4.667 4.470 -0.000 0.000 0.282 113 S C 0.936 175.488 174.600 -0.080 0.000 1.170 113 S CA 0.288 58.449 58.200 -0.064 0.000 1.054 113 S CB 0.361 63.535 63.200 -0.042 0.000 0.956 113 S HN 1.050 nan 8.310 nan 0.000 0.490 114 E N 3.425 123.493 120.200 -0.220 0.000 2.097 114 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 114 E C 0.953 177.510 176.600 -0.072 0.000 1.000 114 E CA 1.294 57.534 56.400 -0.267 0.000 0.804 114 E CB 0.001 29.291 29.700 -0.684 0.000 0.740 114 E HN 0.739 nan 8.360 nan 0.000 0.454 115 E N 0.224 120.373 120.200 -0.085 0.000 2.418 115 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 115 E C 1.379 177.975 176.600 -0.007 0.000 1.026 115 E CA 0.484 56.862 56.400 -0.035 0.000 0.862 115 E CB 0.087 29.759 29.700 -0.047 0.000 0.799 115 E HN 0.427 nan 8.360 nan 0.000 0.518 116 E N 0.038 120.237 120.200 -0.003 0.000 2.478 116 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 116 E C 0.342 176.956 176.600 0.023 0.000 1.045 116 E CA -0.082 56.323 56.400 0.007 0.000 0.868 116 E CB 0.379 30.081 29.700 0.003 0.000 0.885 116 E HN 0.155 nan 8.360 nan 0.000 0.505 117 L N 1.225 122.477 121.223 0.048 0.000 2.399 117 L HA 0.333 4.673 4.340 -0.000 0.000 0.266 117 L C 0.266 177.148 176.870 0.020 0.000 1.114 117 L CA -0.443 54.427 54.840 0.049 0.000 0.804 117 L CB 0.788 42.911 42.059 0.106 0.000 1.146 117 L HN -0.053 nan 8.230 nan 0.000 0.451 127 Y N -0.758 119.648 120.300 0.177 0.000 2.570 127 Y HA 0.739 5.289 4.550 -0.000 0.000 0.345 127 Y C 0.253 176.332 175.900 0.297 0.000 1.014 127 Y CA -0.764 57.482 58.100 0.243 0.000 1.063 127 Y CB 2.408 40.891 38.460 0.039 0.000 1.272 127 Y HN 0.141 nan 8.280 nan 0.000 0.477 128 R N 0.585 121.278 120.500 0.321 0.000 2.626 128 R HA 0.302 4.642 4.340 -0.000 0.000 0.274 128 R C -2.202 174.048 176.300 -0.082 0.000 1.031 128 R CA -0.866 55.279 56.100 0.075 0.000 0.898 128 R CB 1.846 32.049 30.300 -0.162 0.000 1.222 128 R HN 0.689 nan 8.270 nan 0.000 0.455 129 W N 4.129 125.462 121.300 0.056 0.000 2.316 129 W HA 0.483 5.143 4.660 -0.000 0.000 0.308 129 W C -0.458 176.047 176.519 -0.024 0.000 1.106 129 W CA -0.286 57.074 57.345 0.025 0.000 1.262 129 W CB 0.827 30.287 29.460 -0.000 0.000 1.233 129 W HN 0.112 nan 8.180 nan 0.000 0.447 130 L N 3.579 124.903 121.223 0.168 0.000 2.381 130 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 130 L C 0.755 177.687 176.870 0.102 0.000 0.997 130 L CA -1.054 53.822 54.840 0.061 0.000 0.818 130 L CB 2.170 44.193 42.059 -0.059 0.000 1.310 130 L HN 0.382 nan 8.230 nan 0.000 0.416 131 T N -1.974 112.614 114.554 0.056 0.000 2.856 131 T HA 0.035 4.385 4.350 -0.000 0.000 0.306 131 T C 1.305 176.028 174.700 0.038 0.000 1.062 131 T CA -0.079 62.072 62.100 0.086 0.000 1.083 131 T CB 1.146 70.038 68.868 0.040 0.000 0.984 131 T HN 0.751 nan 8.240 nan 0.000 0.542 132 S N 0.820 116.567 115.700 0.078 0.000 2.382 132 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 132 S C 1.384 175.916 174.600 -0.114 0.000 1.027 132 S CA 1.231 59.323 58.200 -0.180 0.000 0.991 132 S CB -0.663 62.528 63.200 -0.015 0.000 0.823 132 S HN 0.800 nan 8.310 nan 0.000 0.469 133 D N 2.468 122.855 120.400 -0.022 0.000 2.144 133 D HA -0.018 4.622 4.640 -0.000 0.000 0.199 133 D C 2.288 178.559 176.300 -0.049 0.000 0.984 133 D CA 1.393 55.381 54.000 -0.020 0.000 0.834 133 D CB -0.430 40.374 40.800 0.006 0.000 0.955 133 D HN 0.598 nan 8.370 nan 0.000 0.465 134 A N 1.725 124.509 122.820 -0.060 0.000 1.855 134 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 134 A C 2.370 179.882 177.584 -0.121 0.000 1.191 134 A CA 1.457 53.446 52.037 -0.081 0.000 0.613 134 A CB -0.846 18.109 19.000 -0.074 0.000 0.829 134 A HN 0.283 nan 8.150 nan 0.000 0.442 135 L N -1.086 120.039 121.223 -0.162 0.000 2.079 135 L HA -0.088 4.251 4.340 -0.000 0.000 0.210 135 L C 2.077 178.850 176.870 -0.161 0.000 1.081 135 L CA 1.832 56.550 54.840 -0.203 0.000 0.752 135 L CB -0.954 40.919 42.059 -0.311 0.000 0.896 135 L HN 0.275 nan 8.230 nan 0.000 0.433 136 L N 0.108 121.246 121.223 -0.142 0.000 2.156 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 136 L C 2.716 179.552 176.870 -0.058 0.000 1.095 136 L CA 0.902 55.696 54.840 -0.077 0.000 0.770 136 L CB -0.726 41.310 42.059 -0.039 0.000 0.914 136 L HN 0.461 nan 8.230 nan 0.000 0.439 137 A N -1.314 121.467 122.820 -0.064 0.000 2.208 137 A HA 0.018 4.338 4.320 -0.000 0.000 0.209 137 A C 1.315 178.861 177.584 -0.064 0.000 1.161 137 A CA 0.184 52.189 52.037 -0.053 0.000 0.782 137 A CB -0.121 18.850 19.000 -0.047 0.000 0.816 137 A HN 0.254 nan 8.150 nan 0.000 0.477 138 S N -0.013 115.636 115.700 -0.084 0.000 2.537 138 S HA 0.207 4.677 4.470 -0.000 0.000 0.275 138 S C 0.237 174.799 174.600 -0.064 0.000 1.272 138 S CA -0.540 57.601 58.200 -0.098 0.000 1.050 138 S CB 0.489 63.597 63.200 -0.154 0.000 0.961 138 S HN 0.374 nan 8.310 nan 0.000 0.496 139 D N 3.023 123.390 120.400 -0.054 0.000 2.349 139 D HA 0.042 4.682 4.640 -0.000 0.000 0.215 139 D C 0.743 177.041 176.300 -0.004 0.000 1.016 139 D CA 0.356 54.344 54.000 -0.020 0.000 0.870 139 D CB 0.181 40.966 40.800 -0.026 0.000 0.917 139 D HN 0.565 nan 8.370 nan 0.000 0.524 140 N N 0.035 118.714 118.700 -0.035 0.000 2.388 140 N HA -0.004 4.736 4.740 -0.000 0.000 0.176 140 N C 0.440 176.057 175.510 0.179 0.000 1.062 140 N CA 0.108 53.160 53.050 0.004 0.000 0.895 140 N CB 1.357 39.845 38.487 0.002 0.000 1.018 140 N HN -0.029 nan 8.380 nan 0.000 0.456 141 V N 3.129 123.082 119.914 0.065 0.000 2.455 141 V HA -0.000 4.120 4.120 -0.000 0.000 0.273 141 V C 0.696 176.815 176.094 0.043 0.000 1.045 141 V CA -0.508 61.822 62.300 0.051 0.000 0.976 141 V CB 0.586 32.377 31.823 -0.053 0.000 0.993 141 V HN 0.301 nan 8.190 nan 0.000 0.475 142 H N 3.913 122.853 119.070 -0.216 0.000 2.771 142 H HA 0.136 4.692 4.556 -0.000 0.000 0.364 142 H C 1.246 176.413 175.328 -0.268 0.000 1.133 142 H CA 0.404 56.220 56.048 -0.387 0.000 1.423 142 H CB 1.649 30.857 29.762 -0.922 0.000 1.425 142 H HN 0.733 nan 8.280 nan 0.000 0.606 143 A N 4.473 126.971 122.820 -0.537 0.000 1.940 143 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 143 A C 2.050 179.560 177.584 -0.123 0.000 1.176 143 A CA 1.650 53.523 52.037 -0.274 0.000 0.631 143 A CB -0.261 18.537 19.000 -0.338 0.000 0.814 143 A HN 0.792 nan 8.150 nan 0.000 0.446 144 N N 0.041 118.769 118.700 0.046 0.000 2.223 144 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 144 N C 1.798 177.074 175.510 -0.390 0.000 1.016 144 N CA 1.530 54.386 53.050 -0.325 0.000 0.863 144 N CB -0.371 37.682 38.487 -0.723 0.000 0.983 144 N HN 0.438 nan 8.380 nan 0.000 0.429 145 S N 0.325 115.960 115.700 -0.108 0.000 2.421 145 S HA 0.136 4.606 4.470 -0.000 0.000 0.224 145 S C 1.812 176.482 174.600 0.116 0.000 1.035 145 S CA 0.154 58.388 58.200 0.055 0.000 0.953 145 S CB 0.338 63.625 63.200 0.145 0.000 0.810 145 S HN 0.288 nan 8.310 nan 0.000 0.497 146 R N 1.457 121.979 120.500 0.037 0.000 2.105 146 R HA -0.039 4.301 4.340 -0.000 0.000 0.239 146 R C 2.462 178.823 176.300 0.102 0.000 1.135 146 R CA 1.205 57.367 56.100 0.104 0.000 0.967 146 R CB -0.519 29.782 30.300 0.001 0.000 0.861 146 R HN 0.379 nan 8.270 nan 0.000 0.442 147 A N 0.765 123.522 122.820 -0.104 0.000 1.986 147 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 147 A C 1.616 179.082 177.584 -0.197 0.000 1.171 147 A CA 1.328 53.287 52.037 -0.130 0.000 0.640 147 A CB -0.716 18.182 19.000 -0.170 0.000 0.811 147 A HN 0.322 nan 8.150 nan 0.000 0.451 148 Y N -1.611 118.461 120.300 -0.380 0.000 2.384 148 Y HA -0.119 4.430 4.550 -0.000 0.000 0.289 148 Y C 1.274 176.814 175.900 -0.600 0.000 1.152 148 Y CA 1.030 58.716 58.100 -0.689 0.000 1.258 148 Y CB -0.544 37.305 38.460 -1.019 0.000 0.979 148 Y HN 0.400 nan 8.280 nan 0.000 0.549 149 F N -1.550 118.426 119.950 0.044 0.000 2.688 149 F HA 0.298 4.825 4.527 -0.000 0.000 0.310 149 F C -0.012 175.814 175.800 0.044 0.000 1.098 149 F CA -0.400 57.606 58.000 0.009 0.000 1.228 149 F CB 0.156 39.102 39.000 -0.090 0.000 1.042 149 F HN -0.281 nan 8.300 nan 0.000 0.557 150 L N -0.178 121.156 121.223 0.186 0.000 2.307 150 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 150 L C 1.315 178.261 176.870 0.127 0.000 1.023 150 L CA -0.626 54.297 54.840 0.138 0.000 0.810 150 L CB 1.729 43.851 42.059 0.105 0.000 1.231 150 L HN 0.081 nan 8.230 nan 0.000 0.423 151 A N 1.842 124.721 122.820 0.100 0.000 1.902 151 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 151 A C 1.997 179.616 177.584 0.057 0.000 1.181 151 A CA 1.221 53.305 52.037 0.078 0.000 0.623 151 A CB -0.294 18.744 19.000 0.063 0.000 0.818 151 A HN 0.871 nan 8.150 nan 0.000 0.443 152 E N -0.078 120.153 120.200 0.052 0.000 2.204 152 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 152 E C 1.266 177.888 176.600 0.037 0.000 0.990 152 E CA 1.022 57.443 56.400 0.035 0.000 0.821 152 E CB 0.013 29.732 29.700 0.031 0.000 0.750 152 E HN 0.413 nan 8.360 nan 0.000 0.477 153 K N -0.094 120.352 120.400 0.076 0.000 2.262 153 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 153 K C 2.028 178.661 176.600 0.055 0.000 1.049 153 K CA 0.203 56.558 56.287 0.113 0.000 0.979 153 K CB -0.066 32.565 32.500 0.219 0.000 0.773 153 K HN 0.093 nan 8.250 nan 0.000 0.474 154 R N 1.369 121.905 120.500 0.060 0.000 2.235 154 R HA -0.012 4.328 4.340 -0.000 0.000 0.213 154 R C 0.429 176.627 176.300 -0.171 0.000 1.059 154 R CA 0.576 56.633 56.100 -0.073 0.000 0.997 154 R CB -0.323 29.981 30.300 0.007 0.000 0.884 154 R HN 0.205 nan 8.270 nan 0.000 0.462 155 T N -1.646 112.847 114.554 -0.102 0.000 2.834 155 T HA 0.322 4.672 4.350 -0.000 0.000 0.298 155 T C 1.201 175.818 174.700 -0.137 0.000 0.966 155 T CA 0.232 62.272 62.100 -0.100 0.000 1.141 155 T CB 1.465 70.301 68.868 -0.053 0.000 0.905 155 T HN 0.389 nan 8.240 nan 0.000 0.535 156 G N 1.893 110.608 108.800 -0.141 0.000 2.179 156 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 156 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 156 G C 0.143 174.915 174.900 -0.212 0.000 0.977 156 G CA -0.125 44.890 45.100 -0.140 0.000 0.641 156 G HN 1.041 nan 8.290 nan 0.000 0.533 157 V N 2.959 122.671 119.914 -0.337 0.000 2.446 157 V HA 0.325 4.445 4.120 -0.000 0.000 0.276 157 V C -1.315 174.571 176.094 -0.347 0.000 1.030 157 V CA -0.893 61.101 62.300 -0.511 0.000 1.033 157 V CB 0.941 32.169 31.823 -0.990 0.000 0.993 157 V HN 0.173 nan 8.190 nan 0.000 0.477 158 P HA 0.252 nan 4.420 nan 0.000 0.267 158 P C 0.939 178.203 177.300 -0.060 0.000 1.205 158 P CA 1.080 64.112 63.100 -0.113 0.000 0.765 158 P CB 0.659 32.327 31.700 -0.054 0.000 0.828 159 G N 1.555 110.368 108.800 0.021 0.000 2.175 159 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 159 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 159 G C -0.076 174.828 174.900 0.007 0.000 0.982 159 G CA -0.282 44.929 45.100 0.185 0.000 0.641 159 G HN 0.456 nan 8.290 nan 0.000 0.527 160 L N 0.000 121.132 121.223 -0.151 0.000 2.949 160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 160 L CA 0.000 54.714 54.840 -0.209 0.000 0.813 160 L CB 0.000 41.841 42.059 -0.364 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502