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 3dkw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEFQRVHQQL LQSHHLFEPL SPVQLQELLA SSDLVNLDKG AYVFRQGEPA DATA SEQUENCE HAFYYLISGC VKIYRLTPEG QEKILEVTNE RNTFAEAMMF MDTPNYVATA DATA SEQUENCE QAVVPSQLFR FSNKAYLRQL QDNTPLALAL LAKLSTRLHQ RIDEIETLSL DATA SEQUENCE KNATHRVVRY LLTLAAHAPG ENCRVEIPVA KQLVAGHLSI QPETFSRIMH DATA SEQUENCE RLGDEGIIHL DGREISILDR ERLECFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.417 176.300 0.195 0.000 1.140 1 M CA 0.000 55.402 55.300 0.169 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 E N 1.203 121.442 120.200 0.065 0.000 4.217 2 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 2 E C 0.907 177.517 176.600 0.016 0.000 1.296 2 E CA 3.349 59.723 56.400 -0.043 0.000 2.222 2 E CB -2.215 27.355 29.700 -0.217 0.000 1.890 2 E HN 0.671 nan 8.360 nan 0.000 0.299 3 F N 1.092 121.135 119.950 0.155 0.000 2.158 3 F HA -0.335 4.192 4.527 -0.000 0.000 0.299 3 F C 2.550 178.545 175.800 0.324 0.000 1.060 3 F CA 2.297 60.501 58.000 0.340 0.000 1.284 3 F CB -0.568 38.774 39.000 0.571 0.000 1.035 3 F HN 0.248 nan 8.300 nan 0.000 0.496 4 Q N -0.430 119.588 119.800 0.363 0.000 2.226 4 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 4 Q C 2.001 178.071 176.000 0.117 0.000 0.975 4 Q CA 1.159 57.093 55.803 0.217 0.000 0.866 4 Q CB -0.264 28.560 28.738 0.143 0.000 0.915 4 Q HN 0.472 nan 8.270 nan 0.000 0.440 5 R N -0.535 120.007 120.500 0.069 0.000 2.323 5 R HA 0.015 4.355 4.340 -0.000 0.000 0.198 5 R C 1.179 177.471 176.300 -0.014 0.000 0.988 5 R CA 0.419 56.529 56.100 0.017 0.000 1.041 5 R CB 0.536 30.833 30.300 -0.006 0.000 0.926 5 R HN 0.084 nan 8.270 nan 0.000 0.476 6 V N -1.780 118.111 119.914 -0.038 0.000 3.305 6 V HA 0.002 4.122 4.120 -0.000 0.000 0.247 6 V C 1.506 177.521 176.094 -0.131 0.000 1.426 6 V CA 0.193 62.422 62.300 -0.119 0.000 1.162 6 V CB 0.171 31.865 31.823 -0.216 0.000 0.961 6 V HN 0.259 nan 8.190 nan 0.000 0.449 7 H N 0.728 119.835 119.070 0.062 0.000 2.428 7 H HA -0.002 4.554 4.556 -0.000 0.000 0.296 7 H C 2.033 177.294 175.328 -0.112 0.000 1.062 7 H CA 1.320 57.353 56.048 -0.025 0.000 1.350 7 H CB 0.205 29.931 29.762 -0.061 0.000 1.403 7 H HN 0.508 nan 8.280 nan 0.000 0.533 8 Q N 0.440 120.266 119.800 0.042 0.000 2.297 8 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 8 Q C 1.880 177.871 176.000 -0.015 0.000 0.962 8 Q CA 0.614 56.410 55.803 -0.011 0.000 0.879 8 Q CB 0.192 28.942 28.738 0.018 0.000 0.947 8 Q HN 0.568 nan 8.270 nan 0.000 0.462 9 Q N -0.222 119.574 119.800 -0.006 0.000 2.269 9 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 9 Q C 1.726 177.731 176.000 0.007 0.000 0.946 9 Q CA 0.503 56.307 55.803 0.002 0.000 0.877 9 Q CB 0.214 28.953 28.738 0.002 0.000 0.963 9 Q HN 0.216 nan 8.270 nan 0.000 0.472 10 L N -0.133 121.090 121.223 0.000 0.000 2.249 10 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 10 L C 1.573 178.437 176.870 -0.011 0.000 1.090 10 L CA 1.235 56.092 54.840 0.027 0.000 0.802 10 L CB 0.110 42.210 42.059 0.068 0.000 0.947 10 L HN 0.136 nan 8.230 nan 0.000 0.453 11 L N -0.884 120.261 121.223 -0.130 0.000 2.492 11 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 11 L C 2.184 179.012 176.870 -0.070 0.000 1.132 11 L CA 0.236 54.900 54.840 -0.294 0.000 0.850 11 L CB -0.127 41.534 42.059 -0.663 0.000 0.966 11 L HN 0.336 nan 8.230 nan 0.000 0.454 12 Q N 0.096 119.893 119.800 -0.005 0.000 2.291 12 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 12 Q C 2.274 178.326 176.000 0.087 0.000 0.970 12 Q CA 1.640 57.476 55.803 0.055 0.000 0.876 12 Q CB 0.009 28.770 28.738 0.038 0.000 0.935 12 Q HN 0.521 nan 8.270 nan 0.000 0.455 13 S N -1.794 113.960 115.700 0.091 0.000 2.461 13 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 13 S C 0.732 175.415 174.600 0.139 0.000 1.005 13 S CA 0.102 58.366 58.200 0.108 0.000 0.942 13 S CB -0.442 62.823 63.200 0.109 0.000 0.776 13 S HN 0.526 nan 8.310 nan 0.000 0.514 14 H N 1.590 120.698 119.070 0.063 0.000 2.679 14 H HA 0.257 4.813 4.556 0.000 0.000 0.369 14 H C 1.450 176.796 175.328 0.030 0.000 1.178 14 H CA 0.651 56.721 56.048 0.036 0.000 1.419 14 H CB 0.645 30.429 29.762 0.038 0.000 1.458 14 H HN 0.495 nan 8.280 nan 0.000 0.605 15 H N 1.332 120.240 119.070 -0.271 0.000 2.482 15 H HA 0.074 4.630 4.556 -0.000 0.000 0.286 15 H C 1.349 176.672 175.328 -0.009 0.000 1.017 15 H CA 1.107 57.083 56.048 -0.120 0.000 1.322 15 H CB -0.048 29.597 29.762 -0.194 0.000 1.426 15 H HN 0.453 nan 8.280 nan 0.000 0.546 16 L N -0.725 120.462 121.223 -0.059 0.000 2.558 16 L HA 0.149 4.489 4.340 -0.000 0.000 0.225 16 L C 0.526 177.115 176.870 -0.468 0.000 1.128 16 L CA 0.358 55.086 54.840 -0.187 0.000 0.868 16 L CB 0.081 41.904 42.059 -0.392 0.000 1.006 16 L HN 0.256 nan 8.230 nan 0.000 0.454 17 F N -1.817 118.163 119.950 0.051 0.000 2.817 17 F HA 0.128 4.655 4.527 -0.000 0.000 0.333 17 F C 2.119 177.919 175.800 -0.000 0.000 1.085 17 F CA -0.175 57.817 58.000 -0.013 0.000 1.170 17 F CB 0.326 39.255 39.000 -0.117 0.000 1.066 17 F HN -0.078 nan 8.300 nan 0.000 0.564 18 E N 1.899 122.192 120.200 0.156 0.000 2.028 18 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 18 E C -0.707 175.933 176.600 0.067 0.000 0.984 18 E CA 1.190 57.652 56.400 0.104 0.000 0.800 18 E CB -0.763 28.990 29.700 0.089 0.000 0.758 18 E HN 0.133 nan 8.360 nan 0.000 0.448 19 P HA -0.131 nan 4.420 nan 0.000 0.218 19 P C -0.168 177.141 177.300 0.015 0.000 1.146 19 P CA 0.979 64.093 63.100 0.023 0.000 0.813 19 P CB -0.083 31.623 31.700 0.011 0.000 0.778 20 L N -0.019 121.218 121.223 0.024 0.000 2.360 20 L HA 0.111 4.451 4.340 -0.000 0.000 0.276 20 L C 1.280 178.168 176.870 0.032 0.000 1.121 20 L CA -0.447 54.404 54.840 0.018 0.000 0.845 20 L CB 0.303 42.385 42.059 0.038 0.000 1.143 20 L HN 0.043 nan 8.230 nan 0.000 0.452 21 S N 3.423 119.133 115.700 0.017 0.000 2.646 21 S HA 0.363 4.833 4.470 -0.000 0.000 0.273 21 S C -1.717 172.896 174.600 0.023 0.000 1.168 21 S CA -1.192 57.019 58.200 0.019 0.000 1.013 21 S CB 0.280 63.486 63.200 0.011 0.000 1.098 21 S HN 0.425 nan 8.310 nan 0.000 0.544 22 P HA -0.146 nan 4.420 nan 0.000 0.220 22 P C 1.393 178.706 177.300 0.023 0.000 1.146 22 P CA 0.773 63.886 63.100 0.021 0.000 0.816 22 P CB -0.458 31.252 31.700 0.017 0.000 0.764 23 V N -0.238 119.687 119.914 0.018 0.000 2.392 23 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 23 V C 2.544 178.655 176.094 0.029 0.000 1.059 23 V CA 1.946 64.255 62.300 0.016 0.000 1.051 23 V CB -1.414 30.410 31.823 0.001 0.000 0.658 23 V HN 0.234 nan 8.190 nan 0.000 0.455 24 Q N -0.519 119.305 119.800 0.041 0.000 2.540 24 Q HA -0.284 4.056 4.340 -0.000 0.000 0.218 24 Q C 1.789 177.829 176.000 0.066 0.000 0.990 24 Q CA 1.425 57.270 55.803 0.071 0.000 0.908 24 Q CB -0.139 28.650 28.738 0.085 0.000 0.937 24 Q HN 0.552 nan 8.270 nan 0.000 0.499 25 L N 0.253 121.504 121.223 0.048 0.000 2.131 25 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 25 L C 2.489 179.386 176.870 0.046 0.000 1.087 25 L CA 1.903 56.770 54.840 0.046 0.000 0.767 25 L CB -0.754 41.328 42.059 0.039 0.000 0.917 25 L HN 0.385 nan 8.230 nan 0.000 0.441 26 Q N -0.298 119.526 119.800 0.040 0.000 2.297 26 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 26 Q C 1.889 177.919 176.000 0.050 0.000 0.962 26 Q CA 1.494 57.318 55.803 0.035 0.000 0.879 26 Q CB -0.245 28.507 28.738 0.022 0.000 0.947 26 Q HN 0.649 nan 8.270 nan 0.000 0.462 27 E N 0.942 121.189 120.200 0.079 0.000 2.060 27 E HA -0.068 4.282 4.350 -0.000 0.000 0.189 27 E C 2.065 178.752 176.600 0.145 0.000 0.974 27 E CA 0.395 56.877 56.400 0.137 0.000 0.808 27 E CB 0.013 29.835 29.700 0.204 0.000 0.768 27 E HN 0.420 nan 8.360 nan 0.000 0.453 28 L N 0.717 122.010 121.223 0.117 0.000 2.046 28 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 28 L C 2.558 179.420 176.870 -0.013 0.000 1.077 28 L CA 0.416 55.276 54.840 0.033 0.000 0.747 28 L CB -0.298 41.761 42.059 -0.000 0.000 0.896 28 L HN 0.298 nan 8.230 nan 0.000 0.432 29 L N 0.064 121.296 121.223 0.015 0.000 2.042 29 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 29 L C 2.560 179.421 176.870 -0.014 0.000 1.076 29 L CA 2.243 57.086 54.840 0.006 0.000 0.749 29 L CB -0.950 41.121 42.059 0.021 0.000 0.893 29 L HN 0.199 nan 8.230 nan 0.000 0.432 30 A N -2.533 120.286 122.820 -0.002 0.000 2.066 30 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 30 A C 2.261 179.815 177.584 -0.050 0.000 1.157 30 A CA 1.242 53.271 52.037 -0.013 0.000 0.670 30 A CB -0.511 18.496 19.000 0.013 0.000 0.804 30 A HN 0.419 nan 8.150 nan 0.000 0.453 31 S N 0.641 116.296 115.700 -0.074 0.000 2.622 31 S HA 0.084 4.554 4.470 -0.000 0.000 0.236 31 S C 0.903 175.372 174.600 -0.219 0.000 0.956 31 S CA 0.411 58.493 58.200 -0.196 0.000 0.971 31 S CB -0.854 62.143 63.200 -0.339 0.000 0.782 31 S HN 0.601 nan 8.310 nan 0.000 0.468 32 S N 1.384 116.995 115.700 -0.148 0.000 3.593 32 S HA 0.221 4.691 4.470 -0.000 0.000 0.224 32 S C -0.712 173.768 174.600 -0.199 0.000 1.333 32 S CA -0.496 57.606 58.200 -0.164 0.000 1.164 32 S CB -0.393 62.742 63.200 -0.108 0.000 1.281 32 S HN 0.304 nan 8.310 nan 0.000 0.457 33 D N 1.799 122.056 120.400 -0.238 0.000 2.441 33 D HA 0.254 4.894 4.640 -0.000 0.000 0.287 33 D C -0.603 175.520 176.300 -0.297 0.000 1.198 33 D CA -0.457 53.408 54.000 -0.225 0.000 0.894 33 D CB 0.937 41.637 40.800 -0.166 0.000 1.070 33 D HN 0.353 nan 8.370 nan 0.000 0.499 34 L N 1.522 122.505 121.223 -0.401 0.000 2.455 34 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 34 L C -0.631 176.064 176.870 -0.292 0.000 1.174 34 L CA 0.113 54.639 54.840 -0.523 0.000 0.869 34 L CB 0.908 42.584 42.059 -0.638 0.000 1.130 34 L HN 0.011 nan 8.230 nan 0.000 0.474 35 V N 5.546 125.324 119.914 -0.227 0.000 2.357 35 V HA 0.438 4.558 4.120 -0.000 0.000 0.284 35 V C -0.388 175.642 176.094 -0.106 0.000 1.018 35 V CA -0.762 61.476 62.300 -0.103 0.000 0.841 35 V CB 1.233 33.062 31.823 0.010 0.000 0.991 35 V HN 0.729 nan 8.190 nan 0.000 0.437 36 N N 5.969 124.614 118.700 -0.092 0.000 2.476 36 N HA 0.635 5.375 4.740 -0.000 0.000 0.257 36 N C -0.947 174.528 175.510 -0.059 0.000 0.970 36 N CA -0.241 52.764 53.050 -0.075 0.000 0.938 36 N CB 2.080 40.524 38.487 -0.071 0.000 1.144 36 N HN 0.527 nan 8.380 nan 0.000 0.500 37 L N 0.973 122.160 121.223 -0.060 0.000 2.354 37 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 37 L C 0.085 176.916 176.870 -0.064 0.000 1.005 37 L CA -0.925 53.877 54.840 -0.063 0.000 0.819 37 L CB 1.714 43.724 42.059 -0.081 0.000 1.311 37 L HN 0.250 nan 8.230 nan 0.000 0.423 38 D N 0.178 120.539 120.400 -0.064 0.000 2.541 38 D HA 0.220 4.860 4.640 -0.000 0.000 0.276 38 D C -0.350 175.901 176.300 -0.083 0.000 1.190 38 D CA -0.576 53.387 54.000 -0.062 0.000 1.095 38 D CB 0.580 41.351 40.800 -0.049 0.000 1.173 38 D HN 0.255 nan 8.370 nan 0.000 0.604 39 K N -0.019 120.335 120.400 -0.077 0.000 2.379 39 K HA 0.342 4.662 4.320 -0.000 0.000 0.284 39 K C 0.323 176.854 176.600 -0.114 0.000 1.044 39 K CA 0.415 56.647 56.287 -0.093 0.000 0.974 39 K CB 0.099 32.555 32.500 -0.073 0.000 0.962 39 K HN 0.568 nan 8.250 nan 0.000 0.474 40 G N 2.127 110.830 108.800 -0.162 0.000 2.256 40 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.272 40 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.272 40 G C -0.328 174.409 174.900 -0.272 0.000 1.076 40 G CA 0.090 45.059 45.100 -0.219 0.000 0.882 40 G HN 0.830 nan 8.290 nan 0.000 0.497 41 A N -0.251 122.392 122.820 -0.295 0.000 2.355 41 A HA 0.840 5.160 4.320 -0.000 0.000 0.317 41 A C -0.491 176.891 177.584 -0.337 0.000 1.094 41 A CA -0.818 51.073 52.037 -0.244 0.000 0.764 41 A CB 1.149 20.074 19.000 -0.125 0.000 1.230 41 A HN 0.634 nan 8.150 nan 0.000 0.448 42 Y N 1.544 121.787 120.300 -0.095 0.000 2.308 42 Y HA 0.353 4.903 4.550 -0.000 0.000 0.329 42 Y C 1.371 177.159 175.900 -0.187 0.000 1.111 42 Y CA -0.187 57.825 58.100 -0.147 0.000 1.179 42 Y CB 1.509 39.899 38.460 -0.118 0.000 1.201 42 Y HN 0.363 nan 8.280 nan 0.000 0.483 43 V N 2.173 121.988 119.914 -0.165 0.000 2.374 43 V HA -0.019 4.101 4.120 -0.000 0.000 0.241 43 V C -0.317 175.715 176.094 -0.102 0.000 1.034 43 V CA 0.826 62.973 62.300 -0.256 0.000 1.037 43 V CB -0.345 31.233 31.823 -0.407 0.000 0.682 43 V HN 0.652 nan 8.190 nan 0.000 0.463 44 F N -1.258 118.590 119.950 -0.170 0.000 2.605 44 F HA 0.743 5.270 4.527 -0.000 0.000 0.320 44 F C -0.564 175.109 175.800 -0.212 0.000 1.159 44 F CA -1.584 56.276 58.000 -0.234 0.000 0.999 44 F CB 0.824 39.489 39.000 -0.558 0.000 1.258 44 F HN -0.239 nan 8.300 nan 0.000 0.464 45 R N 1.367 121.858 120.500 -0.014 0.000 2.543 45 R HA 0.318 4.658 4.340 -0.000 0.000 0.268 45 R C -0.448 175.886 176.300 0.056 0.000 1.067 45 R CA -1.004 55.049 56.100 -0.079 0.000 1.142 45 R CB 0.844 31.064 30.300 -0.134 0.000 1.110 45 R HN 0.817 nan 8.270 nan 0.000 0.549 46 Q N 0.422 120.226 119.800 0.007 0.000 2.296 46 Q HA 0.204 4.544 4.340 -0.000 0.000 0.263 46 Q C 0.282 176.336 176.000 0.090 0.000 1.026 46 Q CA 0.865 56.716 55.803 0.081 0.000 0.912 46 Q CB 0.644 29.396 28.738 0.022 0.000 1.198 46 Q HN 0.884 nan 8.270 nan 0.000 0.407 47 G N 3.513 112.399 108.800 0.143 0.000 2.316 47 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.203 47 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.203 47 G C -0.286 174.692 174.900 0.129 0.000 0.999 47 G CA -0.256 44.906 45.100 0.103 0.000 0.649 47 G HN 0.617 nan 8.290 nan 0.000 0.489 48 E N 2.084 122.410 120.200 0.210 0.000 2.373 48 E HA 0.365 4.715 4.350 -0.000 0.000 0.267 48 E C -2.361 174.388 176.600 0.248 0.000 1.032 48 E CA -1.573 54.977 56.400 0.250 0.000 0.889 48 E CB 0.811 30.697 29.700 0.310 0.000 0.984 48 E HN 0.145 nan 8.360 nan 0.000 0.425 49 P HA -0.038 nan 4.420 nan 0.000 0.265 49 P C -1.147 175.976 177.300 -0.296 0.000 1.193 49 P CA 0.170 63.215 63.100 -0.092 0.000 0.765 49 P CB 0.607 32.312 31.700 0.008 0.000 0.823 50 A N 3.484 125.882 122.820 -0.704 0.000 2.409 50 A HA 0.256 4.576 4.320 -0.000 0.000 0.267 50 A C 0.423 177.575 177.584 -0.720 0.000 1.127 50 A CA 0.214 51.658 52.037 -0.987 0.000 0.795 50 A CB -0.249 18.128 19.000 -1.038 0.000 1.061 50 A HN 0.678 nan 8.150 nan 0.000 0.502 51 H N 0.960 119.951 119.070 -0.132 0.000 3.207 51 H HA 0.451 5.007 4.556 0.000 0.000 0.237 51 H C 0.296 175.585 175.328 -0.064 0.000 0.959 51 H CA 0.965 56.975 56.048 -0.064 0.000 1.091 51 H CB 0.942 30.697 29.762 -0.011 0.000 1.447 51 H HN 0.878 nan 8.280 nan 0.000 0.477 52 A N 1.097 123.945 122.820 0.046 0.000 2.589 52 A HA 0.459 4.779 4.320 -0.000 0.000 0.296 52 A C -1.196 176.266 177.584 -0.203 0.000 1.062 52 A CA -0.754 51.222 52.037 -0.101 0.000 0.686 52 A CB 0.872 19.732 19.000 -0.234 0.000 1.282 52 A HN 0.121 nan 8.150 nan 0.000 0.404 53 F N -0.118 119.651 119.950 -0.301 0.000 2.410 53 F HA 0.923 5.450 4.527 0.000 0.000 0.324 53 F C -0.851 174.671 175.800 -0.464 0.000 1.093 53 F CA -1.186 56.628 58.000 -0.310 0.000 1.028 53 F CB 0.405 39.273 39.000 -0.221 0.000 1.309 53 F HN 0.486 nan 8.300 nan 0.000 0.499 54 Y N -0.283 119.894 120.300 -0.205 0.000 2.536 54 Y HA 0.460 5.010 4.550 -0.000 0.000 0.347 54 Y C -1.345 174.482 175.900 -0.122 0.000 1.000 54 Y CA -1.199 56.748 58.100 -0.255 0.000 1.051 54 Y CB 1.771 40.090 38.460 -0.236 0.000 1.259 54 Y HN 0.699 nan 8.280 nan 0.000 0.468 55 Y N 3.040 123.480 120.300 0.232 0.000 2.350 55 Y HA 0.609 5.159 4.550 -0.000 0.000 0.338 55 Y C -1.640 174.487 175.900 0.378 0.000 0.961 55 Y CA -1.296 56.987 58.100 0.306 0.000 1.100 55 Y CB 1.094 39.758 38.460 0.340 0.000 1.179 55 Y HN 0.641 nan 8.280 nan 0.000 0.454 56 L N 7.273 128.364 121.223 -0.220 0.000 2.326 56 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 56 L C -0.104 176.476 176.870 -0.485 0.000 1.092 56 L CA 0.101 54.849 54.840 -0.153 0.000 0.810 56 L CB 0.636 42.731 42.059 0.061 0.000 1.153 56 L HN 0.825 nan 8.230 nan 0.000 0.439 57 I N 1.593 122.077 120.570 -0.142 0.000 2.522 57 I HA 0.146 4.316 4.170 -0.000 0.000 0.240 57 I C 0.578 176.698 176.117 0.006 0.000 1.078 57 I CA 0.895 62.185 61.300 -0.017 0.000 1.422 57 I CB -0.843 37.248 38.000 0.151 0.000 1.188 57 I HN 0.740 nan 8.210 nan 0.000 0.442 58 S N -0.123 115.587 115.700 0.016 0.000 2.619 58 S HA 0.769 5.239 4.470 -0.000 0.000 0.280 58 S C -0.308 174.291 174.600 -0.001 0.000 1.150 58 S CA 0.043 58.253 58.200 0.016 0.000 0.978 58 S CB 2.352 65.571 63.200 0.032 0.000 1.041 58 S HN 0.784 nan 8.310 nan 0.000 0.485 59 G N 0.264 109.059 108.800 -0.009 0.000 2.236 59 G HA2 0.308 4.268 3.960 -0.000 0.000 0.231 59 G HA3 0.308 4.268 3.960 -0.000 0.000 0.231 59 G C -1.154 173.724 174.900 -0.037 0.000 1.334 59 G CA -0.086 44.999 45.100 -0.025 0.000 1.137 59 G HN 1.879 nan 8.290 nan 0.000 0.482 60 C N 0.011 119.274 119.300 -0.062 0.000 2.642 60 C HA 0.718 5.178 4.460 -0.000 0.000 0.344 60 C C -0.633 174.277 174.990 -0.134 0.000 1.110 60 C CA -0.196 58.772 59.018 -0.083 0.000 1.298 60 C CB 0.451 28.150 27.740 -0.067 0.000 1.827 60 C HN 1.081 nan 8.230 nan 0.000 0.467 61 V N 6.851 126.644 119.914 -0.202 0.000 2.495 61 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 61 V C -0.258 175.660 176.094 -0.294 0.000 1.031 61 V CA -0.461 61.651 62.300 -0.312 0.000 0.871 61 V CB 1.902 33.383 31.823 -0.569 0.000 0.988 61 V HN 0.858 nan 8.190 nan 0.000 0.432 62 K N 4.908 125.182 120.400 -0.211 0.000 2.206 62 K HA 0.787 5.107 4.320 -0.000 0.000 0.264 62 K C -1.272 175.293 176.600 -0.058 0.000 0.967 62 K CA -0.581 55.649 56.287 -0.095 0.000 0.844 62 K CB 1.916 34.404 32.500 -0.020 0.000 1.099 62 K HN 0.522 nan 8.250 nan 0.000 0.441 63 I N 4.233 124.785 120.570 -0.030 0.000 2.355 63 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 63 I C -1.028 175.139 176.117 0.083 0.000 0.999 63 I CA -1.049 60.228 61.300 -0.039 0.000 1.163 63 I CB 0.576 38.586 38.000 0.016 0.000 1.316 63 I HN 0.693 nan 8.210 nan 0.000 0.454 64 Y N 3.827 124.114 120.300 -0.022 0.000 2.553 64 Y HA 0.781 5.331 4.550 -0.000 0.000 0.347 64 Y C -0.724 175.191 175.900 0.026 0.000 1.019 64 Y CA -1.361 56.741 58.100 0.002 0.000 1.032 64 Y CB 1.159 39.611 38.460 -0.013 0.000 1.284 64 Y HN 0.353 nan 8.280 nan 0.000 0.466 65 R N 1.504 122.100 120.500 0.160 0.000 2.691 65 R HA 0.691 5.031 4.340 -0.000 0.000 0.259 65 R C -1.284 175.121 176.300 0.176 0.000 1.048 65 R CA -1.140 55.021 56.100 0.100 0.000 1.086 65 R CB 1.498 31.847 30.300 0.082 0.000 1.166 65 R HN 0.747 nan 8.270 nan 0.000 0.526 66 L N 1.124 122.418 121.223 0.118 0.000 2.295 66 L HA 0.345 4.685 4.340 -0.000 0.000 0.285 66 L C 0.327 177.244 176.870 0.078 0.000 1.035 66 L CA -0.511 54.399 54.840 0.117 0.000 0.806 66 L CB 1.777 43.891 42.059 0.093 0.000 1.214 66 L HN 0.759 nan 8.230 nan 0.000 0.426 67 T N -0.866 113.729 114.554 0.069 0.000 2.934 67 T HA 0.381 4.731 4.350 -0.000 0.000 0.283 67 T C -1.598 173.124 174.700 0.037 0.000 1.005 67 T CA -1.708 60.421 62.100 0.047 0.000 1.041 67 T CB 1.493 70.384 68.868 0.039 0.000 1.042 67 T HN 0.401 nan 8.240 nan 0.000 0.505 68 P HA -0.057 nan 4.420 nan 0.000 0.217 68 P C 0.951 178.263 177.300 0.020 0.000 1.150 68 P CA 1.075 64.189 63.100 0.023 0.000 0.832 68 P CB 0.190 31.902 31.700 0.019 0.000 0.787 69 E N -0.304 119.906 120.200 0.018 0.000 2.106 69 E HA 0.108 4.458 4.350 -0.000 0.000 0.192 69 E C 1.386 177.994 176.600 0.014 0.000 0.984 69 E CA 1.439 57.847 56.400 0.013 0.000 0.806 69 E CB -0.800 28.906 29.700 0.010 0.000 0.750 69 E HN 0.381 nan 8.360 nan 0.000 0.458 70 G N 0.342 109.153 108.800 0.019 0.000 2.338 70 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.115 70 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.115 70 G C -0.579 174.328 174.900 0.013 0.000 1.053 70 G CA -0.523 44.589 45.100 0.019 0.000 0.733 70 G HN 0.109 nan 8.290 nan 0.000 0.482 71 Q N -0.364 119.446 119.800 0.016 0.000 2.365 71 Q HA 0.547 4.887 4.340 -0.000 0.000 0.269 71 Q C -0.876 175.128 176.000 0.007 0.000 1.061 71 Q CA -0.961 54.841 55.803 -0.002 0.000 0.816 71 Q CB 1.741 30.477 28.738 -0.004 0.000 1.325 71 Q HN 0.218 nan 8.270 nan 0.000 0.446 72 E N 1.883 122.052 120.200 -0.051 0.000 1.944 72 E HA 0.049 4.399 4.350 -0.000 0.000 0.272 72 E C -0.901 175.682 176.600 -0.028 0.000 1.195 72 E CA -0.002 56.344 56.400 -0.090 0.000 0.926 72 E CB 0.234 29.671 29.700 -0.437 0.000 1.051 72 E HN 0.145 nan 8.360 nan 0.000 0.404 73 K N 4.612 125.059 120.400 0.079 0.000 2.262 73 K HA 0.094 4.414 4.320 -0.000 0.000 0.288 73 K C -0.337 176.333 176.600 0.116 0.000 1.090 73 K CA -0.515 55.816 56.287 0.074 0.000 0.918 73 K CB 0.242 32.786 32.500 0.074 0.000 1.139 73 K HN 0.393 nan 8.250 nan 0.000 0.462 74 I N 5.873 126.485 120.570 0.071 0.000 2.556 74 I HA -0.081 4.089 4.170 -0.000 0.000 0.284 74 I C 1.137 177.300 176.117 0.076 0.000 1.114 74 I CA 0.282 61.635 61.300 0.088 0.000 1.418 74 I CB 0.710 38.728 38.000 0.031 0.000 1.394 74 I HN 0.717 nan 8.210 nan 0.000 0.552 75 L N 5.333 126.610 121.223 0.089 0.000 2.349 75 L HA 0.129 4.469 4.340 -0.000 0.000 0.200 75 L C 0.703 177.610 176.870 0.062 0.000 1.064 75 L CA 0.898 55.782 54.840 0.073 0.000 0.821 75 L CB 0.104 42.214 42.059 0.084 0.000 1.027 75 L HN 0.756 nan 8.230 nan 0.000 0.476 76 E N -1.696 118.541 120.200 0.061 0.000 2.366 76 E HA 0.523 4.873 4.350 -0.000 0.000 0.278 76 E C -1.465 175.151 176.600 0.026 0.000 0.923 76 E CA -0.833 55.597 56.400 0.051 0.000 0.761 76 E CB 2.214 31.959 29.700 0.075 0.000 1.231 76 E HN -0.271 nan 8.360 nan 0.000 0.443 77 V N 2.051 121.974 119.914 0.017 0.000 2.357 77 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 77 V C -0.317 175.772 176.094 -0.009 0.000 1.018 77 V CA -0.538 61.755 62.300 -0.011 0.000 0.841 77 V CB 1.397 33.214 31.823 -0.009 0.000 0.991 77 V HN 0.781 nan 8.190 nan 0.000 0.437 78 T N 5.288 119.807 114.554 -0.058 0.000 2.817 78 T HA 0.386 4.736 4.350 -0.000 0.000 0.293 78 T C 0.071 174.756 174.700 -0.025 0.000 0.964 78 T CA -0.305 61.774 62.100 -0.035 0.000 1.085 78 T CB 0.682 69.455 68.868 -0.160 0.000 0.921 78 T HN 0.637 nan 8.240 nan 0.000 0.502 79 N N 1.438 120.158 118.700 0.033 0.000 2.671 79 N HA 0.311 5.051 4.740 -0.000 0.000 0.303 79 N C -0.112 175.424 175.510 0.043 0.000 1.277 79 N CA -1.014 52.054 53.050 0.029 0.000 0.933 79 N CB 0.570 39.083 38.487 0.043 0.000 1.190 79 N HN 0.693 nan 8.380 nan 0.000 0.600 80 E N -0.331 119.889 120.200 0.033 0.000 2.415 80 E HA 0.050 4.400 4.350 -0.000 0.000 0.262 80 E C -0.457 176.180 176.600 0.060 0.000 1.038 80 E CA -0.395 56.021 56.400 0.027 0.000 0.921 80 E CB 0.887 30.606 29.700 0.032 0.000 0.950 80 E HN 0.522 nan 8.360 nan 0.000 0.438 81 R N 1.460 121.971 120.500 0.019 0.000 3.332 81 R HA -0.210 4.130 4.340 -0.000 0.000 0.263 81 R C -1.529 174.934 176.300 0.272 0.000 1.053 81 R CA 0.788 56.974 56.100 0.142 0.000 0.705 81 R CB -1.710 28.715 30.300 0.208 0.000 1.166 81 R HN 0.816 nan 8.270 nan 0.000 0.427 82 N N -0.712 118.095 118.700 0.178 0.000 2.371 82 N HA 0.207 4.947 4.740 -0.000 0.000 0.280 82 N C -0.980 174.782 175.510 0.420 0.000 1.084 82 N CA -0.098 53.184 53.050 0.386 0.000 0.892 82 N CB 1.862 40.535 38.487 0.309 0.000 1.653 82 N HN 0.298 nan 8.380 nan 0.000 0.480 83 T N -0.874 114.015 114.554 0.558 0.000 2.899 83 T HA 0.759 5.109 4.350 -0.000 0.000 0.284 83 T C -0.396 174.616 174.700 0.520 0.000 1.004 83 T CA -0.422 61.975 62.100 0.496 0.000 1.043 83 T CB 0.265 69.362 68.868 0.380 0.000 1.013 83 T HN 0.389 nan 8.240 nan 0.000 0.518 84 F N -1.811 118.364 119.950 0.373 0.000 2.641 84 F HA 0.691 5.218 4.527 -0.000 0.000 0.308 84 F C 0.117 176.126 175.800 0.348 0.000 1.105 84 F CA -0.890 57.297 58.000 0.312 0.000 0.964 84 F CB 0.974 40.141 39.000 0.278 0.000 1.294 84 F HN 1.121 nan 8.300 nan 0.000 0.442 85 A N 1.499 124.556 122.820 0.395 0.000 2.930 85 A HA -0.191 4.129 4.320 -0.000 0.000 0.273 85 A C 1.131 178.761 177.584 0.077 0.000 1.435 85 A CA 1.208 53.417 52.037 0.286 0.000 0.780 85 A CB -2.178 17.076 19.000 0.423 0.000 1.034 85 A HN 1.105 nan 8.150 nan 0.000 0.562 86 E N -0.985 119.178 120.200 -0.061 0.000 2.452 86 E HA 0.355 4.705 4.350 -0.000 0.000 0.197 86 E C 1.344 177.764 176.600 -0.301 0.000 1.022 86 E CA 0.737 56.865 56.400 -0.452 0.000 0.890 86 E CB -0.460 28.800 29.700 -0.733 0.000 0.918 86 E HN 1.311 nan 8.360 nan 0.000 0.496 87 A N 1.135 123.950 122.820 -0.009 0.000 2.235 87 A HA 0.095 4.415 4.320 -0.000 0.000 0.208 87 A C 1.929 179.553 177.584 0.066 0.000 1.172 87 A CA 0.294 52.437 52.037 0.177 0.000 0.786 87 A CB -0.353 18.748 19.000 0.167 0.000 0.804 87 A HN 0.091 nan 8.150 nan 0.000 0.479 88 M N -1.042 118.511 119.600 -0.077 0.000 2.419 88 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 88 M C 1.873 178.050 176.300 -0.206 0.000 1.082 88 M CA 0.974 56.207 55.300 -0.111 0.000 1.119 88 M CB -1.098 31.427 32.600 -0.126 0.000 1.398 88 M HN 0.483 nan 8.290 nan 0.000 0.453 89 M N -0.707 118.661 119.600 -0.386 0.000 2.123 89 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 89 M C 1.933 178.000 176.300 -0.388 0.000 1.069 89 M CA 1.703 56.718 55.300 -0.475 0.000 1.133 89 M CB -0.602 31.549 32.600 -0.749 0.000 1.356 89 M HN 0.083 nan 8.290 nan 0.000 0.415 90 F N 0.098 119.997 119.950 -0.085 0.000 2.293 90 F HA -0.003 4.524 4.527 0.000 0.000 0.300 90 F C 1.292 177.062 175.800 -0.050 0.000 1.086 90 F CA 0.255 58.221 58.000 -0.056 0.000 1.375 90 F CB -0.486 38.479 39.000 -0.059 0.000 1.045 90 F HN 0.060 nan 8.300 nan 0.000 0.516 91 M N 0.628 120.279 119.600 0.085 0.000 2.288 91 M HA 0.098 4.578 4.480 -0.000 0.000 0.334 91 M C -0.022 176.264 176.300 -0.024 0.000 1.150 91 M CA -0.165 55.154 55.300 0.032 0.000 1.118 91 M CB 0.649 33.262 32.600 0.021 0.000 1.501 91 M HN -0.147 nan 8.290 nan 0.000 0.462 92 D N 1.053 121.440 120.400 -0.022 0.000 2.413 92 D HA 0.036 4.676 4.640 -0.000 0.000 0.237 92 D C 0.428 176.691 176.300 -0.062 0.000 1.171 92 D CA 0.325 54.300 54.000 -0.041 0.000 0.839 92 D CB -0.189 40.596 40.800 -0.025 0.000 0.950 92 D HN 0.473 nan 8.370 nan 0.000 0.499 93 T N 1.320 115.828 114.554 -0.076 0.000 2.851 93 T HA 0.167 4.517 4.350 -0.000 0.000 0.298 93 T C -1.329 173.280 174.700 -0.152 0.000 0.977 93 T CA -1.388 60.656 62.100 -0.094 0.000 1.126 93 T CB 1.231 70.049 68.868 -0.084 0.000 0.916 93 T HN -0.022 nan 8.240 nan 0.000 0.529 94 P HA 0.128 nan 4.420 nan 0.000 0.235 94 P C -0.271 176.886 177.300 -0.239 0.000 1.177 94 P CA 0.328 63.319 63.100 -0.182 0.000 0.785 94 P CB 0.371 32.002 31.700 -0.114 0.000 0.885 95 N N -1.567 117.015 118.700 -0.197 0.000 2.380 95 N HA 0.329 5.069 4.740 -0.000 0.000 0.290 95 N C -0.989 174.407 175.510 -0.190 0.000 1.236 95 N CA -0.788 52.156 53.050 -0.177 0.000 0.780 95 N CB 0.921 39.384 38.487 -0.040 0.000 1.438 95 N HN -0.210 nan 8.380 nan 0.000 0.491 96 Y N 0.175 120.475 120.300 0.000 0.000 2.357 96 Y HA 0.022 4.572 4.550 -0.000 0.000 0.340 96 Y C 1.643 177.585 175.900 0.071 0.000 1.260 96 Y CA -0.430 57.693 58.100 0.038 0.000 1.425 96 Y CB 0.689 39.227 38.460 0.131 0.000 1.326 96 Y HN 0.329 nan 8.280 nan 0.000 0.580 97 V N -1.335 118.743 119.914 0.273 0.000 2.575 97 V HA 0.427 4.547 4.120 -0.000 0.000 0.242 97 V C 0.725 176.915 176.094 0.159 0.000 1.045 97 V CA 0.670 63.073 62.300 0.172 0.000 1.065 97 V CB -0.725 31.181 31.823 0.138 0.000 0.717 97 V HN 0.666 nan 8.190 nan 0.000 0.467 98 A N -0.069 122.874 122.820 0.205 0.000 2.485 98 A HA 0.763 5.082 4.320 -0.000 0.000 0.292 98 A C -0.150 177.423 177.584 -0.018 0.000 1.147 98 A CA -0.352 51.727 52.037 0.069 0.000 0.750 98 A CB 1.326 20.353 19.000 0.046 0.000 1.331 98 A HN 0.232 nan 8.150 nan 0.000 0.419 99 T N 1.366 115.713 114.554 -0.344 0.000 2.845 99 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 99 T C 0.167 174.395 174.700 -0.787 0.000 0.980 99 T CA 0.331 62.093 62.100 -0.563 0.000 1.071 99 T CB 1.240 69.717 68.868 -0.652 0.000 0.941 99 T HN 1.143 nan 8.240 nan 0.000 0.487 100 A N 3.067 125.371 122.820 -0.860 0.000 2.324 100 A HA 0.768 5.088 4.320 -0.000 0.000 0.330 100 A C -0.314 177.036 177.584 -0.390 0.000 1.165 100 A CA -0.639 50.928 52.037 -0.783 0.000 0.813 100 A CB 1.238 19.390 19.000 -1.414 0.000 1.197 100 A HN 0.782 nan 8.150 nan 0.000 0.484 101 Q N 0.309 119.960 119.800 -0.249 0.000 2.522 101 Q HA 0.641 4.981 4.340 -0.000 0.000 0.285 101 Q C -1.579 174.288 176.000 -0.222 0.000 0.982 101 Q CA -0.676 54.991 55.803 -0.227 0.000 0.805 101 Q CB 2.186 30.828 28.738 -0.159 0.000 1.457 101 Q HN 1.234 nan 8.270 nan 0.000 0.394 102 A N 1.389 124.066 122.820 -0.239 0.000 2.342 102 A HA 0.568 4.888 4.320 -0.000 0.000 0.323 102 A C 0.376 177.857 177.584 -0.170 0.000 1.125 102 A CA -0.276 51.648 52.037 -0.189 0.000 0.785 102 A CB 1.160 20.062 19.000 -0.164 0.000 1.221 102 A HN 0.782 nan 8.150 nan 0.000 0.463 103 V N 1.012 120.844 119.914 -0.137 0.000 3.174 103 V HA 0.287 4.407 4.120 -0.000 0.000 0.254 103 V C 0.626 176.663 176.094 -0.096 0.000 1.120 103 V CA 1.045 63.274 62.300 -0.118 0.000 1.114 103 V CB -1.130 30.632 31.823 -0.102 0.000 0.756 103 V HN 1.205 nan 8.190 nan 0.000 0.467 104 V N -3.975 115.886 119.914 -0.088 0.000 2.962 104 V HA 0.703 4.823 4.120 -0.000 0.000 0.313 104 V C -2.998 173.056 176.094 -0.067 0.000 1.099 104 V CA -2.713 59.546 62.300 -0.068 0.000 0.971 104 V CB 1.592 33.383 31.823 -0.053 0.000 1.028 104 V HN 0.084 nan 8.190 nan 0.000 0.430 105 P HA 0.214 nan 4.420 nan 0.000 0.258 105 P C -0.289 176.987 177.300 -0.040 0.000 1.187 105 P CA 0.729 63.800 63.100 -0.048 0.000 0.767 105 P CB 0.519 32.198 31.700 -0.035 0.000 0.770 106 S N 2.070 117.743 115.700 -0.045 0.000 2.599 106 S HA 0.417 4.887 4.470 -0.000 0.000 0.287 106 S C -0.716 173.867 174.600 -0.028 0.000 1.105 106 S CA -0.713 57.468 58.200 -0.032 0.000 0.899 106 S CB 2.156 65.332 63.200 -0.039 0.000 1.100 106 S HN 0.474 nan 8.310 nan 0.000 0.482 107 Q N 1.341 121.134 119.800 -0.012 0.000 2.282 107 Q HA 0.738 5.078 4.340 -0.000 0.000 0.260 107 Q C -1.929 174.072 176.000 0.001 0.000 0.964 107 Q CA -0.583 55.204 55.803 -0.027 0.000 0.880 107 Q CB 0.755 29.487 28.738 -0.010 0.000 1.286 107 Q HN 0.615 nan 8.270 nan 0.000 0.445 108 L N 3.287 124.489 121.223 -0.035 0.000 2.455 108 L HA 0.520 4.860 4.340 -0.000 0.000 0.264 108 L C -1.100 175.753 176.870 -0.028 0.000 0.968 108 L CA -0.605 54.285 54.840 0.083 0.000 0.827 108 L CB 1.751 43.914 42.059 0.173 0.000 1.317 108 L HN 0.602 nan 8.230 nan 0.000 0.407 109 F N 1.154 121.142 119.950 0.063 0.000 2.379 109 F HA 0.513 5.040 4.527 0.000 0.000 0.332 109 F C 0.572 176.187 175.800 -0.308 0.000 1.096 109 F CA -0.276 57.600 58.000 -0.208 0.000 1.105 109 F CB 1.338 40.126 39.000 -0.354 0.000 1.189 109 F HN 0.341 nan 8.300 nan 0.000 0.515 110 R N 3.582 123.852 120.500 -0.382 0.000 2.335 110 R HA 0.366 4.706 4.340 -0.000 0.000 0.302 110 R C -1.788 174.111 176.300 -0.668 0.000 1.147 110 R CA -0.450 55.320 56.100 -0.550 0.000 1.111 110 R CB 0.060 30.154 30.300 -0.342 0.000 1.122 110 R HN 0.463 nan 8.270 nan 0.000 0.557 111 F N 1.797 121.361 119.950 -0.644 0.000 2.424 111 F HA 0.204 4.731 4.527 0.000 0.000 0.356 111 F C 1.141 176.662 175.800 -0.465 0.000 1.110 111 F CA -0.152 57.512 58.000 -0.559 0.000 1.161 111 F CB 1.613 40.148 39.000 -0.776 0.000 1.115 111 F HN 0.314 nan 8.300 nan 0.000 0.507 112 S N 2.484 118.157 115.700 -0.046 0.000 2.562 112 S HA 0.046 4.516 4.470 -0.000 0.000 0.281 112 S C 1.264 175.931 174.600 0.113 0.000 1.333 112 S CA -0.658 57.543 58.200 0.002 0.000 1.052 112 S CB 0.393 63.603 63.200 0.017 0.000 0.884 112 S HN 0.629 nan 8.310 nan 0.000 0.506 113 N N 3.952 122.702 118.700 0.084 0.000 2.216 113 N HA -0.005 4.735 4.740 -0.000 0.000 0.183 113 N C 1.403 176.962 175.510 0.082 0.000 1.017 113 N CA 1.196 54.294 53.050 0.080 0.000 0.861 113 N CB -0.164 38.313 38.487 -0.018 0.000 0.986 113 N HN 0.622 nan 8.380 nan 0.000 0.428 114 K N 0.532 120.970 120.400 0.063 0.000 2.155 114 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 114 K C 1.870 178.510 176.600 0.067 0.000 1.052 114 K CA 0.955 57.273 56.287 0.051 0.000 0.948 114 K CB 0.001 32.526 32.500 0.040 0.000 0.728 114 K HN 0.114 nan 8.250 nan 0.000 0.448 115 A N 0.218 123.093 122.820 0.091 0.000 2.014 115 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 115 A C 1.887 179.544 177.584 0.122 0.000 1.163 115 A CA 0.850 52.942 52.037 0.092 0.000 0.652 115 A CB -0.455 18.602 19.000 0.095 0.000 0.808 115 A HN 0.365 nan 8.150 nan 0.000 0.449 116 Y N 0.082 120.413 120.300 0.051 0.000 2.395 116 Y HA 0.083 4.633 4.550 -0.000 0.000 0.293 116 Y C 1.709 177.603 175.900 -0.009 0.000 1.123 116 Y CA 1.172 59.295 58.100 0.039 0.000 1.227 116 Y CB 0.002 38.502 38.460 0.067 0.000 1.012 116 Y HN 0.206 nan 8.280 nan 0.000 0.552 117 L N -0.625 120.657 121.223 0.098 0.000 2.418 117 L HA -0.053 4.287 4.340 -0.000 0.000 0.218 117 L C 2.246 179.105 176.870 -0.018 0.000 1.125 117 L CA 0.470 55.328 54.840 0.030 0.000 0.835 117 L CB -0.299 41.782 42.059 0.037 0.000 0.953 117 L HN 0.103 nan 8.230 nan 0.000 0.454 118 R N 0.336 120.825 120.500 -0.019 0.000 2.080 118 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 118 R C 1.988 178.256 176.300 -0.053 0.000 1.137 118 R CA 1.528 57.613 56.100 -0.025 0.000 0.943 118 R CB -0.307 29.986 30.300 -0.011 0.000 0.846 118 R HN 0.345 nan 8.270 nan 0.000 0.431 119 Q N 0.209 119.949 119.800 -0.100 0.000 2.482 119 Q HA -0.013 4.327 4.340 -0.000 0.000 0.209 119 Q C 1.022 176.950 176.000 -0.120 0.000 0.961 119 Q CA 0.576 56.309 55.803 -0.116 0.000 0.945 119 Q CB 0.218 28.858 28.738 -0.163 0.000 1.012 119 Q HN 0.135 nan 8.270 nan 0.000 0.515 120 L N -0.402 120.755 121.223 -0.109 0.000 2.728 120 L HA 0.177 4.517 4.340 -0.000 0.000 0.238 120 L C 1.255 178.110 176.870 -0.025 0.000 1.143 120 L CA 0.708 55.507 54.840 -0.069 0.000 0.937 120 L CB 0.205 42.234 42.059 -0.051 0.000 1.225 120 L HN 0.091 nan 8.230 nan 0.000 0.507 121 Q N -0.348 119.436 119.800 -0.026 0.000 2.123 121 Q HA -0.170 4.170 4.340 -0.000 0.000 0.199 121 Q C 1.395 177.388 176.000 -0.011 0.000 0.966 121 Q CA 1.644 57.440 55.803 -0.012 0.000 0.845 121 Q CB 0.046 28.777 28.738 -0.011 0.000 0.907 121 Q HN 0.675 nan 8.270 nan 0.000 0.439 122 D N 0.254 120.643 120.400 -0.018 0.000 2.104 122 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 122 D C 1.038 177.331 176.300 -0.012 0.000 0.994 122 D CA 1.454 55.445 54.000 -0.015 0.000 0.830 122 D CB -0.288 40.501 40.800 -0.019 0.000 0.959 122 D HN 0.209 nan 8.370 nan 0.000 0.452 123 N N -1.101 117.591 118.700 -0.014 0.000 3.921 123 N HA -0.353 4.387 4.740 -0.000 0.000 0.220 123 N C 1.121 176.625 175.510 -0.009 0.000 0.235 123 N CA 3.647 56.693 53.050 -0.008 0.000 2.805 123 N CB -1.648 36.839 38.487 -0.001 0.000 1.351 123 N HN 0.250 nan 8.380 nan 0.000 0.341 124 T N 1.118 115.668 114.554 -0.008 0.000 2.412 124 T HA -0.247 4.103 4.350 -0.000 0.000 0.228 124 T C -1.116 173.578 174.700 -0.009 0.000 1.426 124 T CA 3.229 65.325 62.100 -0.008 0.000 1.096 124 T CB -1.654 67.210 68.868 -0.007 0.000 0.834 124 T HN 0.681 nan 8.240 nan 0.000 0.439 125 P HA 0.250 nan 4.420 nan 0.000 0.239 125 P C 1.402 178.695 177.300 -0.012 0.000 1.188 125 P CA 0.666 63.760 63.100 -0.010 0.000 0.794 125 P CB -0.028 31.666 31.700 -0.009 0.000 0.937 126 L N -0.919 120.295 121.223 -0.016 0.000 2.362 126 L HA 0.244 4.584 4.340 -0.000 0.000 0.204 126 L C 2.592 179.450 176.870 -0.021 0.000 1.060 126 L CA 0.926 55.753 54.840 -0.022 0.000 0.827 126 L CB -1.169 40.871 42.059 -0.032 0.000 1.027 126 L HN -0.163 nan 8.230 nan 0.000 0.474 127 A N 0.719 123.528 122.820 -0.017 0.000 1.978 127 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 127 A C 2.240 179.819 177.584 -0.009 0.000 1.170 127 A CA 1.397 53.429 52.037 -0.008 0.000 0.636 127 A CB -0.695 18.305 19.000 0.001 0.000 0.810 127 A HN 0.347 nan 8.150 nan 0.000 0.448 128 L N -1.004 120.213 121.223 -0.011 0.000 2.083 128 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 128 L C 3.099 179.964 176.870 -0.009 0.000 1.083 128 L CA 1.039 55.872 54.840 -0.012 0.000 0.752 128 L CB -0.563 41.489 42.059 -0.010 0.000 0.899 128 L HN 0.462 nan 8.230 nan 0.000 0.433 129 A N 0.147 122.963 122.820 -0.007 0.000 1.902 129 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 129 A C 2.191 179.776 177.584 0.002 0.000 1.181 129 A CA 1.461 53.496 52.037 -0.002 0.000 0.623 129 A CB -0.656 18.342 19.000 -0.003 0.000 0.818 129 A HN 0.372 nan 8.150 nan 0.000 0.443 130 L N -1.150 120.074 121.223 0.001 0.000 2.291 130 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 130 L C 2.235 179.107 176.870 0.004 0.000 1.120 130 L CA 0.437 55.285 54.840 0.014 0.000 0.799 130 L CB -0.255 41.820 42.059 0.027 0.000 0.925 130 L HN 0.406 nan 8.230 nan 0.000 0.446 131 L N -0.691 120.524 121.223 -0.014 0.000 2.492 131 L HA 0.087 4.427 4.340 -0.000 0.000 0.223 131 L C 2.233 179.083 176.870 -0.033 0.000 1.132 131 L CA 1.203 56.020 54.840 -0.039 0.000 0.850 131 L CB -0.327 41.706 42.059 -0.044 0.000 0.966 131 L HN 0.106 nan 8.230 nan 0.000 0.454 132 A N -1.035 121.777 122.820 -0.014 0.000 1.924 132 A HA -0.018 4.302 4.320 -0.000 0.000 0.211 132 A C 2.213 179.798 177.584 0.002 0.000 1.198 132 A CA 0.839 52.874 52.037 -0.004 0.000 0.657 132 A CB -0.333 18.669 19.000 0.003 0.000 0.852 132 A HN 0.244 nan 8.150 nan 0.000 0.454 133 K N 0.359 120.764 120.400 0.009 0.000 2.097 133 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 133 K C 1.483 178.075 176.600 -0.013 0.000 1.049 133 K CA 1.325 57.625 56.287 0.022 0.000 0.933 133 K CB -0.667 31.865 32.500 0.053 0.000 0.717 133 K HN 0.420 nan 8.250 nan 0.000 0.442 134 L N 0.086 121.284 121.223 -0.041 0.000 2.551 134 L HA 0.005 4.345 4.340 -0.000 0.000 0.228 134 L C 2.088 178.875 176.870 -0.138 0.000 1.153 134 L CA 0.767 55.527 54.840 -0.133 0.000 0.851 134 L CB -0.105 41.886 42.059 -0.113 0.000 0.959 134 L HN 0.173 nan 8.230 nan 0.000 0.451 135 S N -1.910 113.743 115.700 -0.078 0.000 2.545 135 S HA -0.096 4.374 4.470 -0.000 0.000 0.232 135 S C 1.957 176.550 174.600 -0.011 0.000 1.070 135 S CA 0.929 59.088 58.200 -0.067 0.000 0.923 135 S CB 0.182 63.363 63.200 -0.032 0.000 0.806 135 S HN 0.330 nan 8.310 nan 0.000 0.506 136 T N 1.577 116.159 114.554 0.047 0.000 2.995 136 T HA 0.073 4.423 4.350 -0.000 0.000 0.269 136 T C 1.989 176.745 174.700 0.092 0.000 1.091 136 T CA 0.679 62.861 62.100 0.137 0.000 1.128 136 T CB -0.240 68.673 68.868 0.075 0.000 0.891 136 T HN 0.182 nan 8.240 nan 0.000 0.492 137 R N 0.580 121.076 120.500 -0.008 0.000 2.081 137 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 137 R C 2.431 178.697 176.300 -0.056 0.000 1.131 137 R CA 0.919 56.992 56.100 -0.044 0.000 0.960 137 R CB -0.947 29.266 30.300 -0.145 0.000 0.856 137 R HN 0.445 nan 8.270 nan 0.000 0.436 138 L N -0.464 120.686 121.223 -0.122 0.000 1.978 138 L HA -0.272 4.068 4.340 -0.000 0.000 0.218 138 L C 2.350 179.135 176.870 -0.141 0.000 1.075 138 L CA 1.929 56.663 54.840 -0.175 0.000 0.767 138 L CB -0.889 41.000 42.059 -0.282 0.000 0.890 138 L HN 0.312 nan 8.230 nan 0.000 0.434 139 H N -0.757 118.295 119.070 -0.030 0.000 2.394 139 H HA -0.231 4.325 4.556 -0.000 0.000 0.297 139 H C 2.387 177.708 175.328 -0.011 0.000 1.113 139 H CA 1.721 57.758 56.048 -0.018 0.000 1.277 139 H CB -0.093 29.659 29.762 -0.016 0.000 1.370 139 H HN 0.433 nan 8.280 nan 0.000 0.506 140 Q N -0.277 119.583 119.800 0.101 0.000 2.245 140 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 140 Q C 2.058 178.077 176.000 0.032 0.000 0.955 140 Q CA 0.393 56.231 55.803 0.059 0.000 0.870 140 Q CB 0.346 29.113 28.738 0.049 0.000 0.945 140 Q HN 0.357 nan 8.270 nan 0.000 0.461 141 R N 0.446 120.951 120.500 0.008 0.000 2.062 141 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 141 R C 2.157 178.458 176.300 0.001 0.000 1.125 141 R CA 0.932 57.030 56.100 -0.002 0.000 0.966 141 R CB -0.439 29.844 30.300 -0.028 0.000 0.861 141 R HN 0.302 nan 8.270 nan 0.000 0.433 142 I N 1.148 121.713 120.570 -0.008 0.000 2.286 142 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 142 I C 2.118 178.246 176.117 0.018 0.000 1.115 142 I CA 1.388 62.687 61.300 -0.002 0.000 1.392 142 I CB -0.337 37.654 38.000 -0.015 0.000 1.065 142 I HN 0.060 nan 8.210 nan 0.000 0.418 143 D N 1.000 121.419 120.400 0.030 0.000 2.178 143 D HA -0.190 4.450 4.640 -0.000 0.000 0.202 143 D C 2.042 178.361 176.300 0.031 0.000 0.974 143 D CA 1.315 55.336 54.000 0.035 0.000 0.841 143 D CB 0.066 40.892 40.800 0.043 0.000 0.953 143 D HN 0.334 nan 8.370 nan 0.000 0.478 144 E N -0.682 119.535 120.200 0.029 0.000 2.152 144 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 144 E C 2.194 178.811 176.600 0.028 0.000 0.983 144 E CA 0.430 56.848 56.400 0.029 0.000 0.818 144 E CB 0.157 29.875 29.700 0.029 0.000 0.758 144 E HN 0.418 nan 8.360 nan 0.000 0.467 145 I N 0.869 121.454 120.570 0.024 0.000 2.333 145 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 145 I C 2.067 178.200 176.117 0.028 0.000 1.106 145 I CA 0.923 62.238 61.300 0.024 0.000 1.411 145 I CB -0.097 37.913 38.000 0.018 0.000 1.082 145 I HN 0.011 nan 8.210 nan 0.000 0.420 146 E N 0.524 120.741 120.200 0.027 0.000 2.153 146 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 146 E C 2.176 178.797 176.600 0.035 0.000 0.988 146 E CA 1.960 58.378 56.400 0.030 0.000 0.811 146 E CB -0.096 29.621 29.700 0.028 0.000 0.746 146 E HN 0.618 nan 8.360 nan 0.000 0.466 147 T N -0.533 114.043 114.554 0.036 0.000 2.851 147 T HA -0.023 4.327 4.350 -0.000 0.000 0.262 147 T C 2.016 176.744 174.700 0.047 0.000 1.043 147 T CA 0.409 62.532 62.100 0.040 0.000 1.140 147 T CB -0.278 68.612 68.868 0.037 0.000 0.872 147 T HN 0.037 nan 8.240 nan 0.000 0.446 148 L N 2.034 123.283 121.223 0.043 0.000 2.156 148 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 148 L C 3.194 180.096 176.870 0.052 0.000 1.095 148 L CA 1.266 56.133 54.840 0.046 0.000 0.770 148 L CB -0.623 41.456 42.059 0.035 0.000 0.914 148 L HN 0.468 nan 8.230 nan 0.000 0.439 149 S N 0.231 115.960 115.700 0.047 0.000 2.368 149 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 149 S C 1.922 176.560 174.600 0.063 0.000 1.030 149 S CA 1.009 59.238 58.200 0.049 0.000 0.999 149 S CB -0.727 62.498 63.200 0.041 0.000 0.844 149 S HN 0.367 nan 8.310 nan 0.000 0.459 150 L N 0.897 122.158 121.223 0.063 0.000 2.093 150 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 150 L C 2.811 179.737 176.870 0.093 0.000 1.085 150 L CA 1.235 56.116 54.840 0.068 0.000 0.755 150 L CB -0.484 41.607 42.059 0.053 0.000 0.904 150 L HN 0.293 nan 8.230 nan 0.000 0.435 151 K N 0.074 120.539 120.400 0.109 0.000 2.097 151 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 151 K C 1.805 178.575 176.600 0.283 0.000 1.049 151 K CA 1.260 57.657 56.287 0.182 0.000 0.933 151 K CB -0.129 32.459 32.500 0.147 0.000 0.717 151 K HN 0.314 nan 8.250 nan 0.000 0.442 152 N N 0.392 119.191 118.700 0.165 0.000 2.354 152 N HA -0.054 4.686 4.740 -0.000 0.000 0.179 152 N C 1.492 177.093 175.510 0.151 0.000 1.021 152 N CA 0.867 54.005 53.050 0.146 0.000 0.887 152 N CB 0.088 38.620 38.487 0.075 0.000 0.974 152 N HN 0.153 nan 8.380 nan 0.000 0.437 153 A N 0.502 123.397 122.820 0.125 0.000 2.016 153 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 153 A C 2.236 179.883 177.584 0.105 0.000 1.162 153 A CA 1.584 53.687 52.037 0.111 0.000 0.662 153 A CB -0.674 18.384 19.000 0.097 0.000 0.812 153 A HN 0.418 nan 8.150 nan 0.000 0.450 154 T N -3.551 111.053 114.554 0.084 0.000 2.985 154 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 154 T C 1.545 176.212 174.700 -0.055 0.000 1.076 154 T CA 1.255 63.353 62.100 -0.002 0.000 1.135 154 T CB -0.503 68.334 68.868 -0.052 0.000 0.890 154 T HN 0.616 nan 8.240 nan 0.000 0.480 155 H N 0.199 119.313 119.070 0.072 0.000 2.562 155 H HA 0.317 4.873 4.556 -0.000 0.000 0.267 155 H C 2.317 177.686 175.328 0.068 0.000 0.959 155 H CA 0.437 56.526 56.048 0.069 0.000 1.204 155 H CB 0.404 30.199 29.762 0.055 0.000 1.430 155 H HN 0.336 nan 8.280 nan 0.000 0.545 156 R N 0.736 121.338 120.500 0.170 0.000 2.223 156 R HA 0.010 4.350 4.340 -0.000 0.000 0.198 156 R C 2.018 178.392 176.300 0.124 0.000 0.984 156 R CA 0.247 56.425 56.100 0.129 0.000 1.018 156 R CB 0.273 30.634 30.300 0.103 0.000 0.945 156 R HN 0.029 nan 8.270 nan 0.000 0.479 157 V N 0.139 120.130 119.914 0.128 0.000 2.649 157 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 157 V C 1.754 177.934 176.094 0.143 0.000 1.054 157 V CA 1.237 63.631 62.300 0.157 0.000 1.073 157 V CB 0.412 32.338 31.823 0.172 0.000 0.699 157 V HN 0.148 nan 8.190 nan 0.000 0.463 158 V N 0.401 120.370 119.914 0.092 0.000 2.548 158 V HA -0.166 3.954 4.120 -0.000 0.000 0.249 158 V C 2.610 178.751 176.094 0.078 0.000 1.055 158 V CA 2.158 64.499 62.300 0.068 0.000 1.065 158 V CB -0.893 30.956 31.823 0.044 0.000 0.681 158 V HN 0.483 nan 8.190 nan 0.000 0.462 159 R N -1.010 119.549 120.500 0.099 0.000 2.096 159 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 159 R C 2.281 178.624 176.300 0.073 0.000 1.127 159 R CA 1.924 58.074 56.100 0.083 0.000 0.968 159 R CB -0.398 29.959 30.300 0.095 0.000 0.861 159 R HN 0.644 nan 8.270 nan 0.000 0.440 160 Y N 0.511 120.801 120.300 -0.017 0.000 2.457 160 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 160 Y C 1.632 177.495 175.900 -0.063 0.000 1.125 160 Y CA 0.935 59.000 58.100 -0.059 0.000 1.254 160 Y CB 0.249 38.673 38.460 -0.060 0.000 1.012 160 Y HN -0.036 nan 8.280 nan 0.000 0.555 161 L N -0.931 120.300 121.223 0.013 0.000 2.162 161 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 161 L C 2.054 178.877 176.870 -0.078 0.000 1.086 161 L CA 0.566 55.380 54.840 -0.042 0.000 0.778 161 L CB -0.311 41.762 42.059 0.024 0.000 0.928 161 L HN 0.212 nan 8.230 nan 0.000 0.446 162 L N -0.436 120.759 121.223 -0.048 0.000 2.141 162 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 162 L C 2.804 179.637 176.870 -0.062 0.000 1.094 162 L CA 1.668 56.488 54.840 -0.034 0.000 0.763 162 L CB -0.908 41.151 42.059 -0.000 0.000 0.908 162 L HN 0.453 nan 8.230 nan 0.000 0.437 163 T N -2.039 112.432 114.554 -0.139 0.000 2.737 163 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 163 T C 1.883 176.476 174.700 -0.178 0.000 1.038 163 T CA 0.821 62.796 62.100 -0.209 0.000 1.144 163 T CB -0.575 68.028 68.868 -0.440 0.000 0.866 163 T HN 0.181 nan 8.240 nan 0.000 0.434 164 L N 1.279 122.341 121.223 -0.269 0.000 2.046 164 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 164 L C 3.213 180.036 176.870 -0.078 0.000 1.077 164 L CA 1.254 55.973 54.840 -0.201 0.000 0.747 164 L CB -0.708 41.184 42.059 -0.278 0.000 0.896 164 L HN 0.403 nan 8.230 nan 0.000 0.432 165 A N -0.736 122.046 122.820 -0.063 0.000 2.248 165 A HA 0.116 4.436 4.320 -0.000 0.000 0.210 165 A C 1.894 179.480 177.584 0.004 0.000 1.174 165 A CA 1.403 53.427 52.037 -0.022 0.000 0.750 165 A CB -0.410 18.579 19.000 -0.017 0.000 0.780 165 A HN 0.446 nan 8.150 nan 0.000 0.478 166 A N -0.939 121.897 122.820 0.027 0.000 2.759 166 A HA 0.337 4.657 4.320 -0.000 0.000 0.214 166 A C 0.592 178.242 177.584 0.110 0.000 2.342 166 A CA -0.303 51.787 52.037 0.088 0.000 1.364 166 A CB -0.584 18.526 19.000 0.183 0.000 1.221 166 A HN 0.526 nan 8.150 nan 0.000 0.468 167 H N 0.401 119.437 119.070 -0.057 0.000 3.152 167 H HA 0.254 4.810 4.556 -0.000 0.000 0.319 167 H C 0.704 175.998 175.328 -0.056 0.000 0.994 167 H CA 0.715 56.731 56.048 -0.053 0.000 1.370 167 H CB -0.082 29.641 29.762 -0.065 0.000 1.322 167 H HN 1.227 nan 8.280 nan 0.000 0.590 168 A N 2.918 125.768 122.820 0.050 0.000 2.435 168 A HA -0.132 4.188 4.320 -0.000 0.000 0.686 168 A C -2.306 175.282 177.584 0.006 0.000 0.138 168 A CA -0.302 51.746 52.037 0.020 0.000 0.025 168 A CB -0.997 18.014 19.000 0.017 0.000 3.974 168 A HN 0.535 nan 8.150 nan 0.000 0.548 169 P HA 0.544 nan 4.420 nan 0.000 0.285 169 P C 0.982 178.280 177.300 -0.002 0.000 1.319 169 P CA 1.347 64.445 63.100 -0.003 0.000 0.786 169 P CB 0.081 31.778 31.700 -0.005 0.000 1.899 170 G N -0.357 108.441 108.800 -0.002 0.000 2.401 170 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.283 170 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.283 170 G C 0.120 175.019 174.900 -0.002 0.000 1.117 170 G CA 0.427 45.526 45.100 -0.002 0.000 1.051 170 G HN 0.461 nan 8.290 nan 0.000 0.510 171 E N -1.674 118.525 120.200 -0.002 0.000 4.223 171 E HA -0.238 4.112 4.350 -0.000 0.000 0.379 171 E C 0.439 177.038 176.600 -0.001 0.000 0.610 171 E CA 0.483 56.881 56.400 -0.002 0.000 1.397 171 E CB -1.262 28.436 29.700 -0.002 0.000 1.803 171 E HN 1.345 nan 8.360 nan 0.000 0.385 172 N N -1.492 117.207 118.700 -0.001 0.000 2.469 172 N HA -0.184 4.556 4.740 -0.000 0.000 0.283 172 N C -0.559 174.951 175.510 0.001 0.000 1.326 172 N CA 1.255 54.304 53.050 -0.001 0.000 0.646 172 N CB -1.638 36.848 38.487 -0.001 0.000 0.894 172 N HN 0.501 nan 8.380 nan 0.000 0.533 173 C N -0.910 118.390 119.300 -0.000 0.000 5.957 173 C HA -0.084 4.376 4.460 -0.000 0.000 0.208 173 C C -0.020 174.970 174.990 0.001 0.000 1.066 173 C CA -0.462 58.556 59.018 0.001 0.000 1.169 173 C CB -0.935 26.808 27.740 0.006 0.000 2.197 173 C HN 0.679 nan 8.230 nan 0.000 0.678 174 R N 0.724 121.222 120.500 -0.003 0.000 2.750 174 R HA 0.710 5.050 4.340 -0.000 0.000 0.281 174 R C -0.486 175.808 176.300 -0.011 0.000 0.972 174 R CA -0.555 55.544 56.100 -0.002 0.000 0.912 174 R CB 1.219 31.520 30.300 0.001 0.000 1.187 174 R HN 0.131 nan 8.270 nan 0.000 0.464 175 V N 2.400 122.308 119.914 -0.009 0.000 2.508 175 V HA 0.012 4.132 4.120 -0.000 0.000 0.281 175 V C 1.677 177.767 176.094 -0.006 0.000 1.041 175 V CA 0.325 62.614 62.300 -0.019 0.000 1.016 175 V CB 1.068 32.887 31.823 -0.007 0.000 0.984 175 V HN 0.832 nan 8.190 nan 0.000 0.478 176 E N 4.249 124.442 120.200 -0.011 0.000 2.162 176 E HA 0.134 4.484 4.350 -0.000 0.000 0.193 176 E C 0.566 177.173 176.600 0.012 0.000 0.953 176 E CA -0.036 56.365 56.400 0.002 0.000 0.849 176 E CB 0.297 29.998 29.700 0.002 0.000 0.810 176 E HN 0.700 nan 8.360 nan 0.000 0.470 177 I N 3.625 124.202 120.570 0.012 0.000 2.452 177 I HA 0.092 4.262 4.170 -0.000 0.000 0.287 177 I C -2.143 174.002 176.117 0.046 0.000 1.079 177 I CA -1.946 59.375 61.300 0.035 0.000 1.387 177 I CB 0.868 38.896 38.000 0.048 0.000 1.404 177 I HN -0.016 nan 8.210 nan 0.000 0.522 178 P HA -0.006 nan 4.420 nan 0.000 0.250 178 P C -0.576 176.762 177.300 0.062 0.000 1.198 178 P CA 0.143 63.273 63.100 0.049 0.000 1.118 178 P CB -0.138 31.588 31.700 0.042 0.000 1.208 179 V N 3.659 123.614 119.914 0.069 0.000 2.406 179 V HA 0.480 4.600 4.120 -0.000 0.000 0.272 179 V C 0.802 176.936 176.094 0.066 0.000 1.043 179 V CA -0.146 62.200 62.300 0.077 0.000 0.915 179 V CB 0.729 32.623 31.823 0.118 0.000 0.988 179 V HN 0.520 nan 8.190 nan 0.000 0.466 180 A N 5.001 127.847 122.820 0.043 0.000 2.452 180 A HA 0.628 4.947 4.320 -0.000 0.000 0.285 180 A C 0.936 178.541 177.584 0.035 0.000 1.209 180 A CA -0.592 51.472 52.037 0.045 0.000 0.940 180 A CB 0.785 19.804 19.000 0.030 0.000 1.440 180 A HN 0.750 nan 8.150 nan 0.000 0.480 181 K N -0.443 119.996 120.400 0.065 0.000 2.366 181 K HA -0.007 4.313 4.320 -0.000 0.000 0.198 181 K C 1.327 177.883 176.600 -0.074 0.000 1.044 181 K CA 0.783 57.129 56.287 0.099 0.000 0.973 181 K CB 0.171 32.774 32.500 0.172 0.000 0.767 181 K HN 0.504 nan 8.250 nan 0.000 0.475 182 Q N -0.040 119.721 119.800 -0.066 0.000 2.392 182 Q HA 0.056 4.396 4.340 -0.000 0.000 0.219 182 Q C 1.876 177.802 176.000 -0.123 0.000 0.895 182 Q CA 0.297 56.046 55.803 -0.090 0.000 0.929 182 Q CB 0.276 28.989 28.738 -0.041 0.000 1.077 182 Q HN 0.178 nan 8.270 nan 0.000 0.532 183 L N 0.407 121.568 121.223 -0.104 0.000 2.093 183 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 183 L C 2.079 178.882 176.870 -0.112 0.000 1.085 183 L CA 1.121 55.928 54.840 -0.056 0.000 0.755 183 L CB -0.282 41.795 42.059 0.029 0.000 0.904 183 L HN -0.077 nan 8.230 nan 0.000 0.435 184 V N -0.379 119.337 119.914 -0.331 0.000 2.515 184 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 184 V C 2.600 178.455 176.094 -0.398 0.000 1.058 184 V CA 1.326 63.313 62.300 -0.522 0.000 1.064 184 V CB -1.227 29.963 31.823 -1.054 0.000 0.675 184 V HN 0.544 nan 8.190 nan 0.000 0.461 185 A N 0.180 122.797 122.820 -0.338 0.000 2.178 185 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 185 A C 2.181 179.666 177.584 -0.164 0.000 1.157 185 A CA 1.601 53.508 52.037 -0.218 0.000 0.689 185 A CB -0.557 18.347 19.000 -0.161 0.000 0.787 185 A HN 0.553 nan 8.150 nan 0.000 0.465 186 G N -2.814 105.877 108.800 -0.182 0.000 2.724 186 G HA2 0.066 4.026 3.960 -0.000 0.000 0.205 186 G HA3 0.066 4.026 3.960 -0.000 0.000 0.205 186 G C 1.401 176.157 174.900 -0.240 0.000 1.112 186 G CA 0.309 45.291 45.100 -0.196 0.000 0.793 186 G HN 0.578 nan 8.290 nan 0.000 0.526 187 H N 0.195 119.125 119.070 -0.234 0.000 2.372 187 H HA 0.197 4.753 4.556 -0.000 0.000 0.301 187 H C 2.058 177.267 175.328 -0.198 0.000 1.065 187 H CA 1.000 56.899 56.048 -0.247 0.000 1.364 187 H CB 0.446 29.889 29.762 -0.532 0.000 1.406 187 H HN 0.251 nan 8.280 nan 0.000 0.521 188 L N 0.017 121.175 121.223 -0.109 0.000 2.781 188 L HA 0.061 4.401 4.340 -0.000 0.000 0.245 188 L C 0.517 177.348 176.870 -0.065 0.000 1.118 188 L CA 0.371 55.167 54.840 -0.073 0.000 0.918 188 L CB 0.522 42.531 42.059 -0.084 0.000 1.246 188 L HN 0.100 nan 8.230 nan 0.000 0.526 189 S N 0.766 116.408 115.700 -0.097 0.000 3.766 189 S HA -0.170 4.300 4.470 -0.000 0.000 0.416 189 S C -0.304 174.265 174.600 -0.052 0.000 0.902 189 S CA 0.341 58.497 58.200 -0.075 0.000 1.283 189 S CB -2.882 60.288 63.200 -0.050 0.000 0.891 189 S HN 0.341 nan 8.310 nan 0.000 0.556 190 I N 0.510 121.037 120.570 -0.071 0.000 2.648 190 I HA 0.405 4.575 4.170 -0.000 0.000 0.304 190 I C 0.880 176.992 176.117 -0.008 0.000 1.009 190 I CA -1.214 60.075 61.300 -0.019 0.000 1.114 190 I CB 1.222 39.234 38.000 0.019 0.000 1.293 190 I HN 0.334 nan 8.210 nan 0.000 0.449 191 Q N 4.263 124.082 119.800 0.032 0.000 2.315 191 Q HA 0.041 4.381 4.340 -0.000 0.000 0.289 191 Q C -1.662 174.384 176.000 0.076 0.000 1.044 191 Q CA -1.159 54.668 55.803 0.041 0.000 0.920 191 Q CB 0.436 29.202 28.738 0.046 0.000 1.214 191 Q HN 0.348 nan 8.270 nan 0.000 0.392 192 P HA -0.190 nan 4.420 nan 0.000 0.218 192 P C 0.367 177.748 177.300 0.135 0.000 1.148 192 P CA 1.321 64.479 63.100 0.098 0.000 0.822 192 P CB 0.289 32.022 31.700 0.056 0.000 0.784 193 E N -1.138 119.118 120.200 0.093 0.000 2.158 193 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 193 E C 1.875 178.524 176.600 0.082 0.000 0.982 193 E CA 1.648 58.096 56.400 0.080 0.000 0.823 193 E CB -0.420 29.313 29.700 0.054 0.000 0.766 193 E HN 0.396 nan 8.360 nan 0.000 0.468 194 T N -0.928 113.682 114.554 0.094 0.000 2.978 194 T HA -0.090 4.260 4.350 -0.000 0.000 0.262 194 T C 1.754 176.512 174.700 0.096 0.000 1.063 194 T CA 0.262 62.412 62.100 0.083 0.000 1.140 194 T CB -0.366 68.550 68.868 0.080 0.000 0.886 194 T HN 0.134 nan 8.240 nan 0.000 0.470 195 F N 3.667 123.614 119.950 -0.006 0.000 2.113 195 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 195 F C 2.590 178.362 175.800 -0.047 0.000 1.103 195 F CA 1.647 59.631 58.000 -0.027 0.000 1.248 195 F CB -0.680 38.300 39.000 -0.035 0.000 0.999 195 F HN 0.295 nan 8.300 nan 0.000 0.475 196 S N 1.011 116.592 115.700 -0.198 0.000 2.359 196 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 196 S C 2.113 176.545 174.600 -0.280 0.000 1.035 196 S CA 1.354 59.354 58.200 -0.333 0.000 1.018 196 S CB -0.982 62.235 63.200 0.029 0.000 0.876 196 S HN 0.536 nan 8.310 nan 0.000 0.448 197 R N 0.940 121.410 120.500 -0.050 0.000 2.139 197 R HA 0.030 4.370 4.340 -0.000 0.000 0.243 197 R C 2.309 178.567 176.300 -0.071 0.000 1.145 197 R CA 1.753 57.871 56.100 0.031 0.000 0.976 197 R CB -0.713 29.603 30.300 0.027 0.000 0.866 197 R HN 0.508 nan 8.270 nan 0.000 0.449 198 I N 0.165 120.627 120.570 -0.181 0.000 2.353 198 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 198 I C 2.230 178.181 176.117 -0.276 0.000 1.119 198 I CA 0.869 62.055 61.300 -0.190 0.000 1.417 198 I CB -0.156 37.743 38.000 -0.168 0.000 1.078 198 I HN 0.110 nan 8.210 nan 0.000 0.421 199 M N -0.119 119.194 119.600 -0.478 0.000 2.175 199 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 199 M C 2.343 178.418 176.300 -0.375 0.000 1.063 199 M CA 1.769 56.770 55.300 -0.499 0.000 1.119 199 M CB -1.507 30.654 32.600 -0.731 0.000 1.377 199 M HN 0.306 nan 8.290 nan 0.000 0.415 200 H N -0.282 118.679 119.070 -0.181 0.000 2.423 200 H HA 0.025 4.581 4.556 -0.000 0.000 0.297 200 H C 2.253 177.511 175.328 -0.117 0.000 1.075 200 H CA 1.136 57.108 56.048 -0.126 0.000 1.342 200 H CB -0.157 29.545 29.762 -0.100 0.000 1.395 200 H HN 0.409 nan 8.280 nan 0.000 0.530 201 R N -0.124 120.363 120.500 -0.022 0.000 2.075 201 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 201 R C 2.272 178.496 176.300 -0.126 0.000 1.114 201 R CA 0.450 56.515 56.100 -0.059 0.000 0.972 201 R CB -0.170 30.097 30.300 -0.054 0.000 0.869 201 R HN 0.072 nan 8.270 nan 0.000 0.437 202 L N 0.260 121.377 121.223 -0.176 0.000 2.217 202 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 202 L C 2.022 178.765 176.870 -0.212 0.000 1.107 202 L CA 1.539 56.234 54.840 -0.242 0.000 0.783 202 L CB -0.465 41.444 42.059 -0.249 0.000 0.919 202 L HN 0.194 nan 8.230 nan 0.000 0.442 203 G N -1.573 107.127 108.800 -0.166 0.000 2.403 203 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 203 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 203 G C 1.103 175.919 174.900 -0.139 0.000 1.154 203 G CA 0.611 45.620 45.100 -0.151 0.000 0.784 203 G HN 0.354 nan 8.290 nan 0.000 0.538 204 D N -0.021 120.318 120.400 -0.101 0.000 2.355 204 D HA -0.000 4.640 4.640 -0.000 0.000 0.218 204 D C 1.709 177.951 176.300 -0.097 0.000 1.004 204 D CA 0.265 54.217 54.000 -0.080 0.000 0.880 204 D CB 0.181 40.953 40.800 -0.047 0.000 0.911 204 D HN 0.490 nan 8.370 nan 0.000 0.528 205 E N 0.324 120.444 120.200 -0.133 0.000 2.403 205 E HA 0.163 4.513 4.350 -0.000 0.000 0.187 205 E C 0.515 177.034 176.600 -0.135 0.000 1.073 205 E CA -0.092 56.226 56.400 -0.136 0.000 0.888 205 E CB -0.236 29.341 29.700 -0.205 0.000 1.035 205 E HN 0.165 nan 8.360 nan 0.000 0.471 206 G N 1.115 109.827 108.800 -0.147 0.000 2.298 206 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.287 206 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.287 206 G C 0.372 175.173 174.900 -0.165 0.000 1.075 206 G CA 0.689 45.699 45.100 -0.150 0.000 0.960 206 G HN 0.419 nan 8.290 nan 0.000 0.502 207 I N -1.385 119.057 120.570 -0.213 0.000 3.650 207 I HA 0.381 4.551 4.170 -0.000 0.000 0.261 207 I C 0.921 176.923 176.117 -0.193 0.000 1.154 207 I CA 0.193 61.386 61.300 -0.180 0.000 1.418 207 I CB 0.299 38.184 38.000 -0.193 0.000 1.539 207 I HN 0.140 nan 8.210 nan 0.000 0.449 208 I N 0.415 120.849 120.570 -0.227 0.000 2.545 208 I HA 0.306 4.475 4.170 -0.000 0.000 0.292 208 I C -0.741 175.234 176.117 -0.235 0.000 1.040 208 I CA -0.676 60.519 61.300 -0.175 0.000 1.068 208 I CB 1.812 39.756 38.000 -0.093 0.000 1.251 208 I HN 0.048 nan 8.210 nan 0.000 0.424 209 H N 6.624 125.677 119.070 -0.029 0.000 2.782 209 H HA 0.449 5.005 4.556 -0.000 0.000 0.285 209 H C -0.799 174.518 175.328 -0.018 0.000 1.093 209 H CA -0.218 55.817 56.048 -0.021 0.000 1.410 209 H CB 0.936 30.690 29.762 -0.013 0.000 1.439 209 H HN 0.291 nan 8.280 nan 0.000 0.469 210 L N 3.566 124.824 121.223 0.058 0.000 2.322 210 L HA 0.222 4.562 4.340 -0.000 0.000 0.281 210 L C 0.141 177.042 176.870 0.051 0.000 1.014 210 L CA -0.333 54.527 54.840 0.033 0.000 0.815 210 L CB 1.699 43.741 42.059 -0.028 0.000 1.247 210 L HN 0.541 nan 8.230 nan 0.000 0.421 211 D N 1.151 121.581 120.400 0.051 0.000 2.272 211 D HA 0.239 4.879 4.640 -0.000 0.000 0.308 211 D C 0.518 176.846 176.300 0.048 0.000 1.104 211 D CA 0.337 54.368 54.000 0.051 0.000 0.939 211 D CB 1.366 42.192 40.800 0.044 0.000 1.733 211 D HN 0.609 nan 8.370 nan 0.000 0.517 212 G N 0.413 109.240 108.800 0.045 0.000 2.667 212 G HA2 0.333 4.293 3.960 -0.000 0.000 0.244 212 G HA3 0.333 4.293 3.960 -0.000 0.000 0.244 212 G C 0.224 175.150 174.900 0.043 0.000 3.242 212 G CA -0.278 44.850 45.100 0.046 0.000 0.634 212 G HN 0.032 nan 8.290 nan 0.000 0.410 213 R N -0.512 120.018 120.500 0.050 0.000 1.633 213 R HA -0.202 4.138 4.340 -0.000 0.000 0.095 213 R C 0.850 177.177 176.300 0.045 0.000 0.926 213 R CA 1.766 57.895 56.100 0.049 0.000 1.938 213 R CB -1.037 29.288 30.300 0.041 0.000 0.482 213 R HN 0.606 nan 8.270 nan 0.000 0.704 214 E N 2.468 122.690 120.200 0.037 0.000 2.265 214 E HA 0.238 4.588 4.350 -0.000 0.000 0.272 214 E C -0.697 175.926 176.600 0.039 0.000 1.067 214 E CA 0.144 56.563 56.400 0.032 0.000 0.900 214 E CB 0.346 30.060 29.700 0.024 0.000 1.017 214 E HN 0.190 nan 8.360 nan 0.000 0.431 215 I N 3.853 124.446 120.570 0.039 0.000 2.404 215 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 215 I C -0.517 175.626 176.117 0.043 0.000 0.992 215 I CA -0.613 60.714 61.300 0.044 0.000 1.149 215 I CB 1.900 39.926 38.000 0.043 0.000 1.315 215 I HN 0.439 nan 8.210 nan 0.000 0.446 216 S N 6.532 122.273 115.700 0.069 0.000 2.614 216 S HA 0.614 5.084 4.470 -0.000 0.000 0.275 216 S C -0.875 173.804 174.600 0.132 0.000 1.161 216 S CA -0.752 57.494 58.200 0.078 0.000 0.969 216 S CB 1.690 64.921 63.200 0.052 0.000 1.059 216 S HN 0.604 nan 8.310 nan 0.000 0.482 217 I N 3.557 124.178 120.570 0.084 0.000 2.664 217 I HA 0.483 4.653 4.170 -0.000 0.000 0.308 217 I C -0.289 175.883 176.117 0.092 0.000 0.984 217 I CA -1.130 60.208 61.300 0.064 0.000 1.213 217 I CB 1.366 39.376 38.000 0.016 0.000 1.379 217 I HN 0.869 nan 8.210 nan 0.000 0.501 218 L N 2.530 123.786 121.223 0.056 0.000 2.924 218 L HA 0.277 4.617 4.340 -0.000 0.000 0.172 218 L C -0.199 176.686 176.870 0.025 0.000 1.292 218 L CA -0.074 54.805 54.840 0.065 0.000 0.870 218 L CB 0.058 42.163 42.059 0.076 0.000 1.305 218 L HN 0.558 nan 8.230 nan 0.000 0.535 219 D N -0.494 119.906 120.400 0.000 0.000 2.177 219 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 219 D C 0.380 176.680 176.300 -0.000 0.000 1.063 219 D CA -0.020 53.981 54.000 0.002 0.000 0.867 219 D CB 1.428 42.228 40.800 -0.001 0.000 1.168 219 D HN -0.002 nan 8.370 nan 0.000 0.445 220 R N 2.068 122.575 120.500 0.011 0.000 2.404 220 R HA 0.137 4.477 4.340 -0.000 0.000 0.237 220 R C 1.231 177.549 176.300 0.030 0.000 0.907 220 R CA -0.016 56.094 56.100 0.016 0.000 1.063 220 R CB 0.706 31.015 30.300 0.015 0.000 1.134 220 R HN 0.526 nan 8.270 nan 0.000 0.529 221 E N 1.083 121.302 120.200 0.031 0.000 2.051 221 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 221 E C 1.734 178.372 176.600 0.063 0.000 0.991 221 E CA 1.081 57.505 56.400 0.039 0.000 0.799 221 E CB 0.106 29.825 29.700 0.031 0.000 0.748 221 E HN 0.206 nan 8.360 nan 0.000 0.449 222 R N 0.224 120.772 120.500 0.080 0.000 2.115 222 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 222 R C 2.355 178.794 176.300 0.233 0.000 1.100 222 R CA 0.373 56.569 56.100 0.159 0.000 0.980 222 R CB -0.197 30.197 30.300 0.156 0.000 0.875 222 R HN 0.092 nan 8.270 nan 0.000 0.445 223 L N 1.540 122.837 121.223 0.123 0.000 2.083 223 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 223 L C 2.149 179.098 176.870 0.132 0.000 1.083 223 L CA 1.734 56.642 54.840 0.113 0.000 0.752 223 L CB -0.271 41.809 42.059 0.035 0.000 0.899 223 L HN 0.145 nan 8.230 nan 0.000 0.433 224 E N -1.665 118.591 120.200 0.094 0.000 2.204 224 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 224 E C 2.010 178.651 176.600 0.067 0.000 0.989 224 E CA 1.261 57.703 56.400 0.071 0.000 0.824 224 E CB -0.006 29.723 29.700 0.048 0.000 0.756 224 E HN 0.630 nan 8.360 nan 0.000 0.477 225 C N -0.307 119.040 119.300 0.077 0.000 2.563 225 C HA 0.116 4.576 4.460 -0.000 0.000 0.268 225 C C 1.347 176.286 174.990 -0.084 0.000 1.365 225 C CA -0.304 58.713 59.018 -0.002 0.000 1.754 225 C CB -0.798 26.927 27.740 -0.025 0.000 1.932 225 C HN 0.321 nan 8.230 nan 0.000 0.536 226 F N 1.463 121.404 119.950 -0.015 0.000 2.730 226 F HA 0.231 4.758 4.527 -0.000 0.000 0.295 226 F C 1.111 176.870 175.800 -0.067 0.000 1.143 226 F CA -0.090 57.884 58.000 -0.044 0.000 1.367 226 F CB -0.272 38.694 39.000 -0.057 0.000 0.970 226 F HN 0.300 nan 8.300 nan 0.000 0.514 227 E N 0.000 120.260 120.200 0.101 0.000 2.725 227 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 227 E CA 0.000 56.467 56.400 0.112 0.000 0.976 227 E CB 0.000 29.762 29.700 0.104 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440