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 1ryp_1_M DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX GTILGIAGED FAVLAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDH NDKKLSINSA ARNIQHLLYG DATA SEQUENCE KRFFPYYVHT IIAGLDEDGK GAVYSFDPVG SYEREQCRAG GAAASLIMPF DATA SEQUENCE LDNQVNFKNQ YEPGTNGKVK KPLKYLSVEE VIKLVRDSFT SATERHIQVG DATA SEQUENCE DGLEILIVTK DGVRKEFYEL KRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.047 176.000 0.078 0.000 1.003 -9 Q CA 0.000 55.830 55.803 0.046 0.000 1.022 -9 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 -8 F N 3.278 123.203 119.950 -0.042 0.000 2.504 -8 F HA 0.312 4.839 4.527 -0.000 0.000 0.369 -8 F C -0.368 175.390 175.800 -0.069 0.000 1.082 -8 F CA 0.264 58.235 58.000 -0.048 0.000 1.216 -8 F CB 0.430 39.403 39.000 -0.046 0.000 1.108 -8 F HN 0.532 nan 8.300 nan 0.000 0.554 -7 N N 8.183 126.480 118.700 -0.672 0.000 2.457 -7 N HA 0.310 5.050 4.740 0.000 0.000 0.250 -7 N C -1.834 172.981 175.510 -1.159 0.000 0.982 -7 N CA -1.859 50.797 53.050 -0.657 0.000 0.941 -7 N CB 1.321 39.590 38.487 -0.362 0.000 1.120 -7 N HN 0.399 nan 8.380 nan 0.000 0.505 -6 P HA -0.030 nan 4.420 nan 0.000 0.237 -6 P C -0.781 176.006 177.300 -0.856 0.000 1.178 -6 P CA 0.752 63.290 63.100 -0.936 0.000 0.766 -6 P CB 0.124 31.498 31.700 -0.543 0.000 0.876 -5 Y N -0.013 119.864 120.300 -0.705 0.000 2.567 -5 Y HA 0.687 5.237 4.550 -0.000 0.000 0.333 -5 Y C 1.196 176.489 175.900 -1.012 0.000 1.106 -5 Y CA -0.428 56.992 58.100 -1.133 0.000 1.157 -5 Y CB 1.609 39.517 38.460 -0.920 0.000 1.277 -5 Y HN -0.148 nan 8.280 nan 0.000 0.490 -4 G N -0.192 108.009 108.800 -0.998 0.000 2.708 -4 G HA2 0.441 4.402 3.960 0.000 0.000 0.289 -4 G HA3 0.441 4.402 3.960 0.000 0.000 0.289 -4 G C -2.206 172.710 174.900 0.028 0.000 1.416 -4 G CA -0.666 44.262 45.100 -0.286 0.000 0.829 -4 G HN 0.414 nan 8.290 nan 0.000 0.480 -3 D N -0.796 119.687 120.400 0.138 0.000 2.542 -3 D HA 0.274 4.914 4.640 0.000 0.000 0.252 -3 D C -0.250 176.162 176.300 0.188 0.000 1.222 -3 D CA -0.581 53.544 54.000 0.208 0.000 0.895 -3 D CB 1.402 42.288 40.800 0.143 0.000 1.207 -3 D HN 0.209 nan 8.370 nan 0.000 0.558 -2 N N 1.864 120.694 118.700 0.217 0.000 2.268 -2 N HA 0.384 5.124 4.740 0.000 0.000 0.204 -2 N C 0.758 176.338 175.510 0.117 0.000 1.124 -2 N CA 0.245 53.389 53.050 0.156 0.000 0.838 -2 N CB 0.871 39.448 38.487 0.150 0.000 0.994 -2 N HN 0.661 nan 8.380 nan 0.000 0.489 2 T N 0.656 115.248 114.554 0.063 0.000 2.993 2 T HA 0.667 5.017 4.350 0.000 0.000 0.312 2 T C -0.228 174.587 174.700 0.191 0.000 1.115 2 T CA -0.395 61.730 62.100 0.041 0.000 1.027 2 T CB 1.339 70.162 68.868 -0.076 0.000 1.116 2 T HN 1.059 nan 8.240 nan 0.000 0.464 3 I N 0.484 121.124 120.570 0.115 0.000 2.934 3 I HA 0.954 5.124 4.170 0.000 0.000 0.306 3 I C -1.827 174.374 176.117 0.140 0.000 1.110 3 I CA -1.544 59.854 61.300 0.163 0.000 1.019 3 I CB 2.215 40.229 38.000 0.024 0.000 1.227 3 I HN 0.512 nan 8.210 nan 0.000 0.434 4 L N 3.100 124.440 121.223 0.195 0.000 2.505 4 L HA 0.872 5.212 4.340 0.000 0.000 0.266 4 L C -0.780 176.155 176.870 0.108 0.000 0.954 4 L CA 0.096 55.022 54.840 0.144 0.000 0.852 4 L CB 1.951 44.162 42.059 0.253 0.000 1.282 4 L HN 0.890 nan 8.230 nan 0.000 0.403 5 G N 5.587 114.422 108.800 0.058 0.000 2.544 5 G HA2 0.703 4.663 3.960 0.000 0.000 0.313 5 G HA3 0.703 4.663 3.960 0.000 0.000 0.313 5 G C -1.274 173.651 174.900 0.041 0.000 1.316 5 G CA -0.405 44.726 45.100 0.051 0.000 0.944 5 G HN 0.579 nan 8.290 nan 0.000 0.489 6 I N 1.613 122.217 120.570 0.056 0.000 2.466 6 I HA 0.496 4.666 4.170 0.000 0.000 0.289 6 I C 0.231 176.340 176.117 -0.012 0.000 1.026 6 I CA -1.000 60.324 61.300 0.040 0.000 1.078 6 I CB 2.346 40.400 38.000 0.091 0.000 1.249 6 I HN 0.553 nan 8.210 nan 0.000 0.429 7 A N 4.812 127.579 122.820 -0.089 0.000 2.260 7 A HA 0.766 5.086 4.320 0.000 0.000 0.308 7 A C 0.347 177.670 177.584 -0.434 0.000 1.254 7 A CA -0.235 51.652 52.037 -0.250 0.000 0.874 7 A CB 0.600 19.469 19.000 -0.219 0.000 1.153 7 A HN 0.857 nan 8.150 nan 0.000 0.527 8 G N 0.253 108.466 108.800 -0.980 0.000 2.543 8 G HA2 0.369 4.329 3.960 0.000 0.000 0.267 8 G HA3 0.369 4.329 3.960 0.000 0.000 0.267 8 G C 0.688 174.972 174.900 -1.027 0.000 1.406 8 G CA 0.344 44.658 45.100 -1.310 0.000 1.048 8 G HN 0.774 nan 8.290 nan 0.000 0.548 9 E N -0.751 118.995 120.200 -0.755 0.000 2.051 9 E HA -0.099 4.251 4.350 0.000 0.000 0.189 9 E C 0.557 176.993 176.600 -0.274 0.000 0.979 9 E CA 1.437 57.559 56.400 -0.463 0.000 0.803 9 E CB 0.123 29.677 29.700 -0.244 0.000 0.761 9 E HN 0.494 nan 8.360 nan 0.000 0.451 10 D N -0.719 119.599 120.400 -0.137 0.000 2.720 10 D HA 0.118 4.758 4.640 0.000 0.000 0.285 10 D C -0.236 176.136 176.300 0.121 0.000 1.359 10 D CA -0.463 53.534 54.000 -0.004 0.000 0.818 10 D CB -0.477 40.362 40.800 0.064 0.000 1.108 10 D HN 0.174 nan 8.370 nan 0.000 0.474 11 F N -1.471 118.453 119.950 -0.042 0.000 2.817 11 F HA 0.837 5.364 4.527 -0.000 0.000 0.317 11 F C -2.219 173.572 175.800 -0.016 0.000 1.168 11 F CA -1.435 56.556 58.000 -0.015 0.000 0.911 11 F CB 1.093 40.093 39.000 0.001 0.000 1.337 11 F HN 0.042 nan 8.300 nan 0.000 0.464 12 A N 0.949 123.836 122.820 0.113 0.000 2.566 12 A HA 0.768 5.088 4.320 0.000 0.000 0.297 12 A C -1.605 176.101 177.584 0.202 0.000 1.059 12 A CA -0.256 51.796 52.037 0.025 0.000 0.691 12 A CB 1.329 20.309 19.000 -0.033 0.000 1.282 12 A HN 2.195 nan 8.150 nan 0.000 0.401 13 V N -0.319 119.705 119.914 0.184 0.000 2.823 13 V HA 0.899 5.019 4.120 0.000 0.000 0.312 13 V C -0.784 175.372 176.094 0.104 0.000 1.072 13 V CA -0.847 61.550 62.300 0.161 0.000 0.937 13 V CB 1.820 33.756 31.823 0.187 0.000 1.013 13 V HN 1.009 nan 8.190 nan 0.000 0.430 14 L N 3.463 124.732 121.223 0.078 0.000 2.441 14 L HA 0.883 5.223 4.340 0.000 0.000 0.270 14 L C -0.171 176.717 176.870 0.031 0.000 0.973 14 L CA -0.404 54.468 54.840 0.054 0.000 0.842 14 L CB 1.498 43.579 42.059 0.036 0.000 1.239 14 L HN 1.139 nan 8.230 nan 0.000 0.406 15 A N 3.006 125.850 122.820 0.041 0.000 2.384 15 A HA 0.994 5.314 4.320 0.000 0.000 0.312 15 A C -0.464 177.097 177.584 -0.040 0.000 1.113 15 A CA -0.272 51.739 52.037 -0.044 0.000 0.779 15 A CB 1.989 20.939 19.000 -0.084 0.000 1.307 15 A HN 0.755 nan 8.150 nan 0.000 0.436 16 G N 0.795 109.486 108.800 -0.181 0.000 2.742 16 G HA2 0.525 4.485 3.960 0.000 0.000 0.296 16 G HA3 0.525 4.485 3.960 0.000 0.000 0.296 16 G C -1.245 173.545 174.900 -0.183 0.000 1.436 16 G CA -0.392 44.667 45.100 -0.068 0.000 0.928 16 G HN 0.917 nan 8.290 nan 0.000 0.520 17 D N -0.222 120.181 120.400 0.004 0.000 2.363 17 D HA 0.243 4.883 4.640 0.000 0.000 0.240 17 D C 0.541 176.847 176.300 0.011 0.000 1.236 17 D CA -0.107 53.896 54.000 0.004 0.000 0.927 17 D CB 1.187 42.107 40.800 0.200 0.000 1.150 17 D HN 0.145 nan 8.370 nan 0.000 0.458 18 T N -1.320 113.270 114.554 0.059 0.000 3.054 18 T HA 0.050 4.400 4.350 0.000 0.000 0.255 18 T C 0.837 175.572 174.700 0.058 0.000 1.035 18 T CA -0.344 61.790 62.100 0.057 0.000 0.941 18 T CB -0.031 68.981 68.868 0.240 0.000 1.026 18 T HN 0.326 nan 8.240 nan 0.000 0.533 19 R N 2.624 123.173 120.500 0.082 0.000 2.357 19 R HA 0.268 4.608 4.340 0.000 0.000 0.296 19 R C -0.652 175.688 176.300 0.065 0.000 1.052 19 R CA -0.325 55.827 56.100 0.085 0.000 0.988 19 R CB 0.404 30.766 30.300 0.104 0.000 1.025 19 R HN 0.035 nan 8.270 nan 0.000 0.469 20 N N 4.764 123.502 118.700 0.063 0.000 2.372 20 N HA 0.301 5.041 4.740 0.000 0.000 0.285 20 N C -1.186 174.370 175.510 0.076 0.000 1.008 20 N CA -0.554 52.533 53.050 0.062 0.000 0.880 20 N CB 1.215 39.729 38.487 0.046 0.000 1.239 20 N HN 0.583 nan 8.380 nan 0.000 0.484 21 I N -0.542 120.078 120.570 0.083 0.000 3.002 21 I HA 0.648 4.818 4.170 0.000 0.000 0.310 21 I C -0.590 175.575 176.117 0.080 0.000 1.087 21 I CA -0.526 60.824 61.300 0.082 0.000 1.017 21 I CB 2.147 40.197 38.000 0.083 0.000 1.226 21 I HN 0.215 nan 8.210 nan 0.000 0.443 22 T N 2.849 117.444 114.554 0.068 0.000 3.050 22 T HA 0.377 4.727 4.350 0.000 0.000 0.310 22 T C -0.576 174.138 174.700 0.024 0.000 0.978 22 T CA -0.126 62.008 62.100 0.056 0.000 1.013 22 T CB 0.539 69.449 68.868 0.070 0.000 1.000 22 T HN 0.890 nan 8.240 nan 0.000 0.447 23 D N 1.570 121.949 120.400 -0.035 0.000 4.134 23 D HA -0.240 4.400 4.640 0.000 0.000 0.141 23 D C 0.398 176.564 176.300 -0.223 0.000 0.779 23 D CA 1.837 55.743 54.000 -0.158 0.000 1.126 23 D CB -0.680 40.070 40.800 -0.082 0.000 0.523 23 D HN 0.653 nan 8.370 nan 0.000 0.513 24 Y N 1.015 121.341 120.300 0.044 0.000 2.485 24 Y HA 0.370 4.920 4.550 0.000 0.000 0.260 24 Y C 0.788 176.715 175.900 0.044 0.000 1.173 24 Y CA 0.196 58.320 58.100 0.040 0.000 1.252 24 Y CB 0.751 39.229 38.460 0.030 0.000 1.123 24 Y HN -0.082 nan 8.280 nan 0.000 0.524 25 S N 0.139 115.933 115.700 0.157 0.000 2.638 25 S HA 0.560 5.030 4.470 0.000 0.000 0.298 25 S C -0.350 174.310 174.600 0.101 0.000 1.111 25 S CA -0.638 57.635 58.200 0.122 0.000 1.027 25 S CB 1.491 64.751 63.200 0.100 0.000 1.064 25 S HN 0.018 nan 8.310 nan 0.000 0.525 26 I N 2.689 123.315 120.570 0.092 0.000 2.336 26 I HA 0.256 4.426 4.170 0.000 0.000 0.292 26 I C 0.535 176.698 176.117 0.078 0.000 0.991 26 I CA -0.487 60.865 61.300 0.086 0.000 1.227 26 I CB 1.224 39.275 38.000 0.086 0.000 1.366 26 I HN 0.580 nan 8.210 nan 0.000 0.466 27 N N 2.756 121.501 118.700 0.075 0.000 2.305 27 N HA 0.012 4.752 4.740 0.000 0.000 0.179 27 N C 0.279 175.828 175.510 0.065 0.000 1.019 27 N CA 0.574 53.666 53.050 0.069 0.000 0.869 27 N CB 0.418 38.946 38.487 0.069 0.000 1.000 27 N HN 0.543 nan 8.380 nan 0.000 0.431 28 S N -1.010 114.731 115.700 0.069 0.000 2.537 28 S HA 0.398 4.868 4.470 0.000 0.000 0.271 28 S C -0.047 174.607 174.600 0.090 0.000 1.148 28 S CA -0.680 57.564 58.200 0.073 0.000 0.868 28 S CB 1.382 64.616 63.200 0.056 0.000 1.115 28 S HN 0.022 nan 8.310 nan 0.000 0.461 29 R N 1.267 121.837 120.500 0.116 0.000 2.254 29 R HA 0.141 4.481 4.340 0.000 0.000 0.195 29 R C -0.668 175.766 176.300 0.223 0.000 0.957 29 R CA 0.414 56.602 56.100 0.148 0.000 1.024 29 R CB 0.296 30.680 30.300 0.140 0.000 0.952 29 R HN 0.608 nan 8.270 nan 0.000 0.484 30 Y N 1.036 121.362 120.300 0.043 0.000 2.541 30 Y HA 0.257 4.807 4.550 -0.000 0.000 0.350 30 Y C -1.472 174.431 175.900 0.006 0.000 1.075 30 Y CA -1.325 56.788 58.100 0.020 0.000 1.302 30 Y CB 0.883 39.325 38.460 -0.030 0.000 1.094 30 Y HN -0.182 nan 8.280 nan 0.000 0.579 31 E N 6.804 126.800 120.200 -0.340 0.000 2.518 31 E HA 0.480 4.830 4.350 0.000 0.000 0.240 31 E C -2.923 173.452 176.600 -0.376 0.000 0.996 31 E CA -2.474 53.745 56.400 -0.302 0.000 0.768 31 E CB 1.087 30.729 29.700 -0.096 0.000 1.329 31 E HN 0.280 nan 8.360 nan 0.000 0.408 32 P HA -0.027 nan 4.420 nan 0.000 0.261 32 P C -0.279 176.721 177.300 -0.501 0.000 1.173 32 P CA 0.353 63.133 63.100 -0.533 0.000 0.760 32 P CB 0.726 32.136 31.700 -0.483 0.000 0.783 33 K N 1.624 121.700 120.400 -0.541 0.000 2.440 33 K HA 0.187 4.507 4.320 0.000 0.000 0.207 33 K C -0.561 175.694 176.600 -0.577 0.000 1.112 33 K CA 0.126 56.157 56.287 -0.427 0.000 1.036 33 K CB 0.792 33.187 32.500 -0.175 0.000 0.935 33 K HN 0.182 nan 8.250 nan 0.000 0.564 34 V N 2.457 121.934 119.914 -0.728 0.000 2.448 34 V HA 0.477 4.597 4.120 0.000 0.000 0.295 34 V C -0.965 174.747 176.094 -0.636 0.000 1.025 34 V CA -0.702 61.320 62.300 -0.463 0.000 0.859 34 V CB 1.051 32.742 31.823 -0.220 0.000 0.988 34 V HN 0.019 nan 8.190 nan 0.000 0.431 35 F N 1.504 121.446 119.950 -0.013 0.000 2.563 35 F HA 0.491 5.018 4.527 0.000 0.000 0.316 35 F C 0.060 175.870 175.800 0.018 0.000 1.076 35 F CA -0.973 57.025 58.000 -0.002 0.000 0.921 35 F CB 1.526 40.522 39.000 -0.006 0.000 1.209 35 F HN 0.398 nan 8.300 nan 0.000 0.462 36 D N 0.884 121.417 120.400 0.222 0.000 2.316 36 D HA 0.183 4.823 4.640 0.000 0.000 0.245 36 D C 0.160 176.545 176.300 0.141 0.000 1.171 36 D CA -0.108 53.977 54.000 0.142 0.000 0.856 36 D CB 1.162 42.022 40.800 0.100 0.000 1.090 36 D HN 0.577 nan 8.370 nan 0.000 0.476 37 C N 3.279 122.667 119.300 0.147 0.000 2.697 37 C HA 0.562 5.022 4.460 0.000 0.000 0.267 37 C C 1.172 176.188 174.990 0.043 0.000 1.278 37 C CA 0.399 59.492 59.018 0.126 0.000 1.708 37 C CB -1.339 26.583 27.740 0.303 0.000 1.860 37 C HN 0.877 nan 8.230 nan 0.000 0.589 38 G N 0.691 109.525 108.800 0.056 0.000 2.663 38 G HA2 0.094 4.054 3.960 0.000 0.000 0.686 38 G HA3 0.094 4.054 3.960 0.000 0.000 0.686 38 G C -0.394 174.542 174.900 0.060 0.000 1.288 38 G CA -0.139 44.985 45.100 0.039 0.000 0.836 38 G HN 0.142 nan 8.290 nan 0.000 0.584 39 D N -0.292 120.154 120.400 0.077 0.000 2.983 39 D HA -0.202 4.438 4.640 0.000 0.000 0.225 39 D C 0.891 177.235 176.300 0.073 0.000 1.174 39 D CA 2.142 56.193 54.000 0.086 0.000 0.831 39 D CB -1.255 39.604 40.800 0.099 0.000 1.104 39 D HN 1.316 nan 8.370 nan 0.000 0.421 40 N N -1.293 117.448 118.700 0.068 0.000 2.776 40 N HA -0.226 4.514 4.740 0.000 0.000 0.249 40 N C -0.806 174.752 175.510 0.080 0.000 1.111 40 N CA 0.738 53.829 53.050 0.068 0.000 0.711 40 N CB -0.759 37.763 38.487 0.059 0.000 1.065 40 N HN 0.417 nan 8.380 nan 0.000 0.556 41 I N 1.138 121.766 120.570 0.098 0.000 2.436 41 I HA 0.403 4.573 4.170 0.000 0.000 0.289 41 I C 0.418 176.606 176.117 0.118 0.000 1.010 41 I CA -1.022 60.347 61.300 0.114 0.000 1.098 41 I CB 1.805 39.906 38.000 0.168 0.000 1.266 41 I HN -0.157 nan 8.210 nan 0.000 0.434 42 V N 3.962 123.931 119.914 0.091 0.000 2.667 42 V HA 0.759 4.879 4.120 0.000 0.000 0.308 42 V C -0.428 175.699 176.094 0.055 0.000 1.048 42 V CA -0.662 61.689 62.300 0.085 0.000 0.928 42 V CB 1.941 33.804 31.823 0.066 0.000 1.004 42 V HN 0.894 nan 8.190 nan 0.000 0.444 43 M N 2.842 122.479 119.600 0.063 0.000 2.520 43 M HA 0.757 5.237 4.480 0.000 0.000 0.283 43 M C -1.390 174.936 176.300 0.044 0.000 1.237 43 M CA -0.207 55.096 55.300 0.005 0.000 0.885 43 M CB 2.381 34.933 32.600 -0.081 0.000 1.727 43 M HN 0.948 nan 8.290 nan 0.000 0.468 44 S N 1.860 117.559 115.700 -0.002 0.000 2.572 44 S HA 0.861 5.331 4.470 0.000 0.000 0.274 44 S C -1.694 172.893 174.600 -0.022 0.000 1.150 44 S CA -0.355 57.849 58.200 0.007 0.000 0.944 44 S CB 1.797 64.978 63.200 -0.032 0.000 1.071 44 S HN 0.896 nan 8.310 nan 0.000 0.479 45 A N 4.624 127.444 122.820 -0.000 0.000 2.431 45 A HA 0.519 4.839 4.320 0.000 0.000 0.318 45 A C -0.305 177.288 177.584 0.016 0.000 1.330 45 A CA -0.703 51.319 52.037 -0.023 0.000 0.804 45 A CB 0.222 19.178 19.000 -0.073 0.000 1.135 45 A HN 0.764 nan 8.150 nan 0.000 0.483 46 N N 1.937 120.648 118.700 0.019 0.000 2.456 46 N HA 0.612 5.352 4.740 0.000 0.000 0.288 46 N C 0.601 176.160 175.510 0.082 0.000 1.059 46 N CA 1.107 54.181 53.050 0.040 0.000 0.946 46 N CB 1.573 40.064 38.487 0.006 0.000 1.150 46 N HN 0.849 nan 8.380 nan 0.000 0.479 47 G N 2.735 111.605 108.800 0.118 0.000 2.011 47 G HA2 -0.114 3.846 3.960 0.000 0.000 0.054 47 G HA3 -0.114 3.846 3.960 0.000 0.000 0.054 47 G C -1.287 173.803 174.900 0.317 0.000 0.853 47 G CA -0.625 44.588 45.100 0.189 0.000 1.135 47 G HN 0.477 nan 8.290 nan 0.000 0.372 48 F N 3.903 124.002 119.950 0.248 0.000 2.404 48 F HA 0.707 5.234 4.527 0.000 0.000 0.359 48 F C 1.444 177.350 175.800 0.177 0.000 1.134 48 F CA -0.472 57.672 58.000 0.239 0.000 1.160 48 F CB 0.961 40.160 39.000 0.332 0.000 1.186 48 F HN 0.764 nan 8.300 nan 0.000 0.526 49 A N 5.521 128.310 122.820 -0.052 0.000 1.978 49 A HA -0.066 4.254 4.320 0.000 0.000 0.220 49 A C 2.289 179.658 177.584 -0.357 0.000 1.170 49 A CA 1.854 53.798 52.037 -0.156 0.000 0.636 49 A CB -1.109 17.869 19.000 -0.037 0.000 0.810 49 A HN 0.943 nan 8.150 nan 0.000 0.448 50 A N -0.159 122.175 122.820 -0.811 0.000 1.902 50 A HA -0.164 4.156 4.320 0.000 0.000 0.217 50 A C 1.798 179.128 177.584 -0.423 0.000 1.181 50 A CA 1.841 53.506 52.037 -0.621 0.000 0.623 50 A CB -0.509 18.049 19.000 -0.738 0.000 0.818 50 A HN 0.434 nan 8.150 nan 0.000 0.443 51 D N -0.448 119.646 120.400 -0.510 0.000 2.178 51 D HA -0.035 4.605 4.640 0.000 0.000 0.202 51 D C 2.061 178.351 176.300 -0.018 0.000 0.974 51 D CA 1.299 55.314 54.000 0.025 0.000 0.841 51 D CB -0.551 40.462 40.800 0.355 0.000 0.953 51 D HN 0.424 nan 8.370 nan 0.000 0.478 52 G N 0.669 109.418 108.800 -0.085 0.000 2.404 52 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 52 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 52 G C 1.352 176.198 174.900 -0.089 0.000 1.174 52 G CA 0.614 45.675 45.100 -0.064 0.000 0.780 52 G HN 0.115 nan 8.290 nan 0.000 0.537 53 D N 0.977 121.318 120.400 -0.097 0.000 2.117 53 D HA -0.024 4.616 4.640 0.000 0.000 0.197 53 D C 2.807 179.028 176.300 -0.131 0.000 0.987 53 D CA 1.244 55.175 54.000 -0.116 0.000 0.829 53 D CB -0.425 40.313 40.800 -0.103 0.000 0.961 53 D HN 0.288 nan 8.370 nan 0.000 0.460 54 A N 0.418 123.179 122.820 -0.099 0.000 1.877 54 A HA -0.134 4.186 4.320 0.000 0.000 0.216 54 A C 2.160 179.658 177.584 -0.144 0.000 1.186 54 A CA 1.054 53.055 52.037 -0.060 0.000 0.620 54 A CB -0.775 18.269 19.000 0.074 0.000 0.822 54 A HN 0.251 nan 8.150 nan 0.000 0.443 55 L N -0.188 120.850 121.223 -0.309 0.000 2.017 55 L HA -0.099 4.241 4.340 0.000 0.000 0.208 55 L C 2.420 179.162 176.870 -0.213 0.000 1.073 55 L CA 1.796 56.371 54.840 -0.441 0.000 0.745 55 L CB -0.422 41.261 42.059 -0.626 0.000 0.894 55 L HN 0.155 nan 8.230 nan 0.000 0.432 56 V N -0.278 119.533 119.914 -0.172 0.000 2.343 56 V HA -0.324 3.796 4.120 0.000 0.000 0.247 56 V C 2.646 178.678 176.094 -0.102 0.000 1.051 56 V CA 2.082 64.316 62.300 -0.111 0.000 1.036 56 V CB -0.653 31.061 31.823 -0.181 0.000 0.654 56 V HN 0.481 nan 8.190 nan 0.000 0.451 57 K N -0.230 120.085 120.400 -0.142 0.000 2.063 57 K HA -0.195 4.125 4.320 0.000 0.000 0.208 57 K C 2.426 178.987 176.600 -0.064 0.000 1.048 57 K CA 1.583 57.801 56.287 -0.116 0.000 0.928 57 K CB -0.111 32.328 32.500 -0.100 0.000 0.713 57 K HN 0.336 nan 8.250 nan 0.000 0.442 58 R N -0.747 119.725 120.500 -0.048 0.000 2.092 58 R HA -0.118 4.222 4.340 0.000 0.000 0.231 58 R C 2.197 178.494 176.300 -0.004 0.000 1.119 58 R CA 1.461 57.550 56.100 -0.018 0.000 0.970 58 R CB -0.273 30.018 30.300 -0.016 0.000 0.864 58 R HN 0.216 nan 8.270 nan 0.000 0.440 59 F N 1.799 121.669 119.950 -0.134 0.000 2.163 59 F HA -0.086 4.441 4.527 0.000 0.000 0.297 59 F C 1.784 177.520 175.800 -0.108 0.000 1.094 59 F CA 1.397 59.317 58.000 -0.133 0.000 1.290 59 F CB 0.032 38.926 39.000 -0.177 0.000 1.017 59 F HN -0.229 nan 8.300 nan 0.000 0.483 60 K N 0.150 120.411 120.400 -0.232 0.000 2.152 60 K HA -0.230 4.090 4.320 0.000 0.000 0.206 60 K C 2.089 178.520 176.600 -0.281 0.000 1.048 60 K CA 1.456 57.567 56.287 -0.294 0.000 0.933 60 K CB -0.476 31.938 32.500 -0.143 0.000 0.721 60 K HN 0.419 nan 8.250 nan 0.000 0.447 61 N N 0.151 118.756 118.700 -0.158 0.000 2.216 61 N HA -0.116 4.624 4.740 0.000 0.000 0.183 61 N C 1.809 177.325 175.510 0.011 0.000 1.017 61 N CA 0.711 53.747 53.050 -0.023 0.000 0.861 61 N CB 0.118 38.647 38.487 0.069 0.000 0.986 61 N HN -0.010 nan 8.380 nan 0.000 0.428 62 S N 0.026 115.653 115.700 -0.120 0.000 2.370 62 S HA -0.071 4.399 4.470 0.000 0.000 0.226 62 S C 2.007 176.489 174.600 -0.198 0.000 1.033 62 S CA 0.789 58.928 58.200 -0.102 0.000 1.011 62 S CB -0.121 62.972 63.200 -0.178 0.000 0.852 62 S HN 0.173 nan 8.310 nan 0.000 0.457 63 V N 1.760 121.381 119.914 -0.489 0.000 2.343 63 V HA -0.155 3.965 4.120 0.000 0.000 0.247 63 V C 2.412 178.190 176.094 -0.527 0.000 1.051 63 V CA 2.009 63.977 62.300 -0.553 0.000 1.036 63 V CB -0.588 30.850 31.823 -0.643 0.000 0.654 63 V HN 0.483 nan 8.190 nan 0.000 0.451 64 K N -1.112 119.043 120.400 -0.409 0.000 2.063 64 K HA -0.246 4.074 4.320 0.000 0.000 0.208 64 K C 1.945 178.183 176.600 -0.603 0.000 1.048 64 K CA 2.176 58.152 56.287 -0.519 0.000 0.928 64 K CB -0.264 31.980 32.500 -0.426 0.000 0.713 64 K HN 0.542 nan 8.250 nan 0.000 0.442 65 W N -0.353 120.846 121.300 -0.168 0.000 2.584 65 W HA -0.063 4.597 4.660 -0.000 0.000 0.264 65 W C 1.937 178.518 176.519 0.102 0.000 1.264 65 W CA 0.379 57.759 57.345 0.058 0.000 1.306 65 W CB -0.191 29.328 29.460 0.099 0.000 1.110 65 W HN 0.195 nan 8.180 nan 0.000 0.606 66 Y N 0.167 120.505 120.300 0.063 0.000 2.200 66 Y HA -0.293 4.257 4.550 0.000 0.000 0.290 66 Y C 2.596 178.620 175.900 0.205 0.000 1.137 66 Y CA 2.160 60.349 58.100 0.149 0.000 1.163 66 Y CB -0.736 37.681 38.460 -0.072 0.000 0.988 66 Y HN -0.088 nan 8.280 nan 0.000 0.518 67 H N -0.971 118.144 119.070 0.075 0.000 2.321 67 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 67 H C 2.140 177.446 175.328 -0.037 0.000 1.087 67 H CA 1.700 57.712 56.048 -0.060 0.000 1.319 67 H CB -0.969 28.676 29.762 -0.196 0.000 1.379 67 H HN 0.323 nan 8.280 nan 0.000 0.501 68 F N 1.533 121.483 119.950 -0.000 0.000 2.069 68 F HA -0.158 4.369 4.527 0.000 0.000 0.298 68 F C 2.099 177.848 175.800 -0.085 0.000 1.113 68 F CA 1.254 59.190 58.000 -0.107 0.000 1.214 68 F CB -0.624 38.195 39.000 -0.302 0.000 0.978 68 F HN 0.145 nan 8.300 nan 0.000 0.474 69 D N -1.717 118.762 120.400 0.131 0.000 2.347 69 D HA -0.070 4.570 4.640 0.000 0.000 0.215 69 D C 0.304 176.170 176.300 -0.723 0.000 0.976 69 D CA 0.990 54.851 54.000 -0.231 0.000 0.884 69 D CB -0.355 40.311 40.800 -0.224 0.000 0.915 69 D HN 0.436 nan 8.370 nan 0.000 0.526 70 H N -0.329 118.674 119.070 -0.112 0.000 2.779 70 H HA 0.204 4.760 4.556 0.000 0.000 0.230 70 H C -0.527 174.732 175.328 -0.116 0.000 1.365 70 H CA -0.518 55.415 56.048 -0.191 0.000 1.086 70 H CB -0.590 28.887 29.762 -0.474 0.000 2.038 70 H HN -0.088 nan 8.280 nan 0.000 0.558 71 N N 2.481 121.179 118.700 -0.003 0.000 2.666 71 N HA -0.264 4.476 4.740 0.000 0.000 0.274 71 N C -0.764 174.747 175.510 0.001 0.000 1.043 71 N CA 0.394 53.448 53.050 0.006 0.000 0.782 71 N CB -0.457 38.031 38.487 0.000 0.000 0.912 71 N HN 0.578 nan 8.380 nan 0.000 0.556 72 D N -1.055 119.346 120.400 0.002 0.000 2.931 72 D HA -0.238 4.402 4.640 0.000 0.000 0.228 72 D C 0.349 176.601 176.300 -0.080 0.000 1.180 72 D CA 1.355 55.293 54.000 -0.103 0.000 0.784 72 D CB -0.552 40.157 40.800 -0.153 0.000 1.093 72 D HN 0.681 nan 8.370 nan 0.000 0.421 73 K N 0.923 121.358 120.400 0.058 0.000 2.414 73 K HA 0.031 4.351 4.320 0.000 0.000 0.272 73 K C 0.449 177.241 176.600 0.320 0.000 0.993 73 K CA -0.107 56.256 56.287 0.127 0.000 0.964 73 K CB 0.656 33.214 32.500 0.097 0.000 0.925 73 K HN -0.049 nan 8.250 nan 0.000 0.487 74 K N 4.051 124.591 120.400 0.234 0.000 2.322 74 K HA 0.071 4.391 4.320 0.000 0.000 0.283 74 K C -0.644 176.112 176.600 0.259 0.000 1.042 74 K CA -0.557 55.879 56.287 0.249 0.000 0.958 74 K CB 0.529 33.098 32.500 0.116 0.000 0.984 74 K HN 0.385 nan 8.250 nan 0.000 0.473 75 L N 4.610 125.911 121.223 0.131 0.000 2.315 75 L HA 0.139 4.479 4.340 0.000 0.000 0.283 75 L C -0.367 176.456 176.870 -0.078 0.000 1.089 75 L CA 0.397 55.108 54.840 -0.215 0.000 0.833 75 L CB 0.738 42.508 42.059 -0.481 0.000 1.170 75 L HN 0.682 nan 8.230 nan 0.000 0.442 76 S N 3.830 119.491 115.700 -0.065 0.000 2.617 76 S HA 0.195 4.665 4.470 0.000 0.000 0.269 76 S C 1.293 175.870 174.600 -0.037 0.000 1.292 76 S CA -0.612 57.579 58.200 -0.015 0.000 1.010 76 S CB 0.874 64.079 63.200 0.009 0.000 0.944 76 S HN 0.665 nan 8.310 nan 0.000 0.536 77 I N 2.087 122.660 120.570 0.004 0.000 2.248 77 I HA -0.263 3.907 4.170 0.000 0.000 0.248 77 I C 2.330 178.331 176.117 -0.195 0.000 1.107 77 I CA 1.783 63.073 61.300 -0.017 0.000 1.373 77 I CB -0.585 37.489 38.000 0.123 0.000 1.055 77 I HN 0.910 nan 8.210 nan 0.000 0.418 78 N N -0.784 117.849 118.700 -0.112 0.000 2.309 78 N HA -0.121 4.619 4.740 0.000 0.000 0.182 78 N C 1.648 177.052 175.510 -0.176 0.000 1.018 78 N CA 1.552 54.492 53.050 -0.184 0.000 0.876 78 N CB -0.509 38.003 38.487 0.041 0.000 0.972 78 N HN 0.294 nan 8.380 nan 0.000 0.434 79 S N 0.857 116.479 115.700 -0.130 0.000 2.388 79 S HA 0.191 4.661 4.470 0.000 0.000 0.223 79 S C 2.244 176.753 174.600 -0.152 0.000 1.034 79 S CA 0.646 58.768 58.200 -0.129 0.000 0.963 79 S CB -0.299 62.808 63.200 -0.155 0.000 0.827 79 S HN 0.605 nan 8.310 nan 0.000 0.481 80 A N 1.929 124.667 122.820 -0.138 0.000 1.908 80 A HA -0.010 4.310 4.320 0.000 0.000 0.218 80 A C 2.329 179.816 177.584 -0.162 0.000 1.181 80 A CA 1.877 53.903 52.037 -0.018 0.000 0.627 80 A CB -1.158 17.882 19.000 0.066 0.000 0.818 80 A HN 0.508 nan 8.150 nan 0.000 0.445 81 A N -0.211 122.420 122.820 -0.315 0.000 1.865 81 A HA -0.184 4.136 4.320 0.000 0.000 0.217 81 A C 2.196 179.485 177.584 -0.491 0.000 1.191 81 A CA 2.288 54.083 52.037 -0.402 0.000 0.623 81 A CB -0.496 17.988 19.000 -0.861 0.000 0.826 81 A HN 0.479 nan 8.150 nan 0.000 0.444 82 R N 0.675 120.953 120.500 -0.370 0.000 2.096 82 R HA -0.135 4.205 4.340 0.000 0.000 0.235 82 R C 2.000 178.302 176.300 0.003 0.000 1.127 82 R CA 2.051 58.049 56.100 -0.171 0.000 0.968 82 R CB -0.978 29.341 30.300 0.032 0.000 0.861 82 R HN 0.765 nan 8.270 nan 0.000 0.440 83 N N -0.177 118.507 118.700 -0.025 0.000 2.043 83 N HA -0.166 4.574 4.740 0.000 0.000 0.193 83 N C 1.745 177.277 175.510 0.035 0.000 1.037 83 N CA 1.803 54.878 53.050 0.041 0.000 0.851 83 N CB -0.092 38.418 38.487 0.038 0.000 1.027 83 N HN 0.270 nan 8.380 nan 0.000 0.422 84 I N 1.078 121.579 120.570 -0.115 0.000 2.286 84 I HA -0.284 3.886 4.170 0.000 0.000 0.248 84 I C 2.748 178.746 176.117 -0.198 0.000 1.115 84 I CA 0.998 62.120 61.300 -0.297 0.000 1.392 84 I CB -0.391 37.130 38.000 -0.797 0.000 1.065 84 I HN 0.397 nan 8.210 nan 0.000 0.418 85 Q N 0.627 120.378 119.800 -0.083 0.000 2.096 85 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 85 Q C 2.067 178.063 176.000 -0.007 0.000 0.982 85 Q CA 1.947 57.764 55.803 0.023 0.000 0.850 85 Q CB -0.104 28.626 28.738 -0.013 0.000 0.901 85 Q HN 0.559 nan 8.270 nan 0.000 0.422 86 H N -0.115 118.978 119.070 0.039 0.000 2.423 86 H HA -0.028 4.528 4.556 0.000 0.000 0.297 86 H C 1.876 177.263 175.328 0.099 0.000 1.075 86 H CA 1.552 57.648 56.048 0.080 0.000 1.342 86 H CB 0.089 29.882 29.762 0.051 0.000 1.395 86 H HN 0.220 nan 8.280 nan 0.000 0.530 87 L N -0.386 120.921 121.223 0.140 0.000 2.056 87 L HA -0.155 4.185 4.340 0.000 0.000 0.207 87 L C 2.011 178.983 176.870 0.170 0.000 1.078 87 L CA 0.936 55.845 54.840 0.115 0.000 0.749 87 L CB -0.360 41.704 42.059 0.009 0.000 0.901 87 L HN 0.258 nan 8.230 nan 0.000 0.433 88 L N -1.658 119.630 121.223 0.109 0.000 2.005 88 L HA -0.241 4.099 4.340 0.000 0.000 0.207 88 L C 2.515 179.481 176.870 0.160 0.000 1.072 88 L CA 1.310 56.255 54.840 0.176 0.000 0.744 88 L CB -0.587 41.530 42.059 0.097 0.000 0.895 88 L HN 0.137 nan 8.230 nan 0.000 0.433 89 Y N 0.826 121.140 120.300 0.022 0.000 2.574 89 Y HA -0.110 4.440 4.550 0.000 0.000 0.294 89 Y C 2.206 178.094 175.900 -0.021 0.000 1.142 89 Y CA 0.903 58.984 58.100 -0.033 0.000 1.314 89 Y CB -0.291 38.117 38.460 -0.086 0.000 0.991 89 Y HN 0.104 nan 8.280 nan 0.000 0.555 90 G N -0.373 108.514 108.800 0.145 0.000 2.448 90 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 90 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 90 G C 1.358 176.266 174.900 0.013 0.000 1.127 90 G CA 0.502 45.671 45.100 0.116 0.000 0.766 90 G HN 0.309 nan 8.290 nan 0.000 0.552 91 K N -0.132 120.237 120.400 -0.051 0.000 2.699 91 K HA 0.214 4.534 4.320 0.000 0.000 0.210 91 K C 1.803 178.285 176.600 -0.197 0.000 1.076 91 K CA -0.502 55.706 56.287 -0.133 0.000 1.109 91 K CB 0.564 32.867 32.500 -0.329 0.000 0.862 91 K HN 0.028 nan 8.250 nan 0.000 0.470 92 R N 0.367 120.604 120.500 -0.438 0.000 2.154 92 R HA -0.147 4.193 4.340 0.000 0.000 0.248 92 R C 0.531 176.426 176.300 -0.675 0.000 1.155 92 R CA 1.846 57.469 56.100 -0.795 0.000 0.979 92 R CB -0.195 29.194 30.300 -1.519 0.000 0.869 92 R HN 0.132 nan 8.270 nan 0.000 0.452 93 F N -1.587 118.342 119.950 -0.034 0.000 2.641 93 F HA 0.329 4.856 4.527 -0.000 0.000 0.302 93 F C 0.012 175.904 175.800 0.153 0.000 1.098 93 F CA -0.278 57.744 58.000 0.036 0.000 1.318 93 F CB 0.512 39.521 39.000 0.015 0.000 1.035 93 F HN -0.105 nan 8.300 nan 0.000 0.551 94 F N 1.544 121.535 119.950 0.067 0.000 3.015 94 F HA 0.378 4.905 4.527 -0.000 0.000 0.415 94 F C -3.095 172.721 175.800 0.027 0.000 1.185 94 F CA -3.244 54.800 58.000 0.073 0.000 1.188 94 F CB -0.099 38.913 39.000 0.020 0.000 2.558 94 F HN -0.188 nan 8.300 nan 0.000 0.587 95 P HA 0.009 nan 4.420 nan 0.000 0.269 95 P C -1.048 176.342 177.300 0.149 0.000 1.211 95 P CA 0.548 63.720 63.100 0.121 0.000 0.781 95 P CB 0.425 32.211 31.700 0.143 0.000 0.877 96 Y N 0.294 120.680 120.300 0.143 0.000 2.383 96 Y HA 0.174 4.724 4.550 -0.000 0.000 0.344 96 Y C 0.553 176.589 175.900 0.227 0.000 0.986 96 Y CA 0.090 58.297 58.100 0.178 0.000 1.175 96 Y CB -0.003 38.495 38.460 0.064 0.000 1.152 96 Y HN 0.341 nan 8.280 nan 0.000 0.511 97 Y N 5.250 125.738 120.300 0.314 0.000 2.734 97 Y HA 0.378 4.928 4.550 -0.000 0.000 0.353 97 Y C -0.143 175.864 175.900 0.179 0.000 1.244 97 Y CA -0.602 57.567 58.100 0.115 0.000 1.950 97 Y CB -0.582 37.841 38.460 -0.061 0.000 2.028 97 Y HN 0.323 nan 8.280 nan 0.000 0.421 98 V N -0.151 119.842 119.914 0.131 0.000 3.078 98 V HA 0.498 4.618 4.120 0.000 0.000 0.311 98 V C -1.333 174.817 176.094 0.092 0.000 1.138 98 V CA -1.083 61.276 62.300 0.098 0.000 1.007 98 V CB 2.029 33.911 31.823 0.098 0.000 1.045 98 V HN 0.367 nan 8.190 nan 0.000 0.432 99 H N 1.803 120.864 119.070 -0.015 0.000 2.638 99 H HA 0.727 5.283 4.556 -0.000 0.000 0.317 99 H C -0.417 174.932 175.328 0.036 0.000 1.006 99 H CA 0.359 56.414 56.048 0.012 0.000 1.222 99 H CB 1.170 30.927 29.762 -0.009 0.000 1.419 99 H HN 1.195 nan 8.280 nan 0.000 0.489 100 T N 4.976 119.711 114.554 0.302 0.000 2.895 100 T HA 0.673 5.023 4.350 0.000 0.000 0.283 100 T C -0.277 174.558 174.700 0.225 0.000 1.014 100 T CA -0.676 61.483 62.100 0.097 0.000 1.037 100 T CB 0.369 69.153 68.868 -0.140 0.000 1.006 100 T HN 0.523 nan 8.240 nan 0.000 0.468 101 I N 4.543 125.161 120.570 0.079 0.000 2.619 101 I HA 0.511 4.681 4.170 0.000 0.000 0.292 101 I C -0.497 175.673 176.117 0.090 0.000 1.100 101 I CA -1.272 60.107 61.300 0.132 0.000 1.043 101 I CB 2.164 40.162 38.000 -0.003 0.000 1.239 101 I HN 0.749 nan 8.210 nan 0.000 0.420 102 I N 2.369 123.038 120.570 0.165 0.000 2.689 102 I HA 1.001 5.171 4.170 0.000 0.000 0.299 102 I C -0.844 175.350 176.117 0.130 0.000 1.059 102 I CA -0.528 60.821 61.300 0.081 0.000 1.055 102 I CB 2.236 40.231 38.000 -0.007 0.000 1.243 102 I HN 0.587 nan 8.210 nan 0.000 0.425 103 A N 3.140 126.015 122.820 0.092 0.000 2.498 103 A HA 1.038 5.358 4.320 0.000 0.000 0.298 103 A C -0.271 177.367 177.584 0.089 0.000 1.075 103 A CA -0.028 52.065 52.037 0.093 0.000 0.714 103 A CB 1.608 20.648 19.000 0.065 0.000 1.299 103 A HN 1.424 nan 8.150 nan 0.000 0.407 104 G N -0.651 108.198 108.800 0.082 0.000 2.435 104 G HA2 0.512 4.472 3.960 0.000 0.000 0.228 104 G HA3 0.512 4.472 3.960 0.000 0.000 0.228 104 G C -1.912 173.017 174.900 0.049 0.000 1.198 104 G CA -0.484 44.660 45.100 0.073 0.000 0.948 104 G HN 0.966 nan 8.290 nan 0.000 0.487 105 L N 1.761 123.015 121.223 0.051 0.000 2.386 105 L HA 0.435 4.775 4.340 0.000 0.000 0.271 105 L C -0.357 176.540 176.870 0.045 0.000 0.993 105 L CA -1.112 53.744 54.840 0.027 0.000 0.819 105 L CB 2.116 44.190 42.059 0.024 0.000 1.294 105 L HN 0.846 nan 8.230 nan 0.000 0.414 106 D N 0.645 121.066 120.400 0.035 0.000 2.376 106 D HA -0.006 4.634 4.640 0.000 0.000 0.268 106 D C 0.608 176.930 176.300 0.036 0.000 1.252 106 D CA -0.193 53.840 54.000 0.055 0.000 1.041 106 D CB 0.538 41.367 40.800 0.049 0.000 1.109 106 D HN 0.546 nan 8.370 nan 0.000 0.552 107 E N -1.240 118.982 120.200 0.037 0.000 2.347 107 E HA -0.080 4.270 4.350 0.000 0.000 0.196 107 E C 0.285 176.896 176.600 0.018 0.000 1.008 107 E CA 0.716 57.134 56.400 0.029 0.000 0.852 107 E CB 0.022 29.741 29.700 0.033 0.000 0.783 107 E HN 0.367 nan 8.360 nan 0.000 0.505 108 D N -0.650 119.756 120.400 0.009 0.000 2.340 108 D HA 0.091 4.731 4.640 0.000 0.000 0.217 108 D C 1.064 177.360 176.300 -0.006 0.000 1.081 108 D CA 0.520 54.520 54.000 -0.000 0.000 0.842 108 D CB 0.797 41.592 40.800 -0.009 0.000 0.934 108 D HN 0.248 nan 8.370 nan 0.000 0.511 109 G N 0.802 109.600 108.800 -0.002 0.000 2.179 109 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 109 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 109 G C 0.341 175.225 174.900 -0.027 0.000 0.977 109 G CA -0.048 45.050 45.100 -0.004 0.000 0.641 109 G HN 0.120 nan 8.290 nan 0.000 0.533 110 K N 1.042 121.413 120.400 -0.049 0.000 2.144 110 K HA 0.567 4.887 4.320 0.000 0.000 0.270 110 K C 1.075 177.602 176.600 -0.121 0.000 1.005 110 K CA -0.049 56.177 56.287 -0.102 0.000 0.932 110 K CB 0.797 33.227 32.500 -0.116 0.000 1.021 110 K HN 0.440 nan 8.250 nan 0.000 0.462 111 G N 0.381 109.056 108.800 -0.208 0.000 2.414 111 G HA2 0.385 4.345 3.960 0.000 0.000 0.236 111 G HA3 0.385 4.345 3.960 0.000 0.000 0.236 111 G C -0.660 174.129 174.900 -0.184 0.000 1.293 111 G CA -0.130 44.833 45.100 -0.229 0.000 0.869 111 G HN 0.584 nan 8.290 nan 0.000 0.556 112 A N 0.885 123.638 122.820 -0.113 0.000 2.515 112 A HA 0.756 5.076 4.320 0.000 0.000 0.298 112 A C -1.064 176.484 177.584 -0.060 0.000 1.059 112 A CA -0.516 51.461 52.037 -0.100 0.000 0.698 112 A CB 2.225 21.230 19.000 0.008 0.000 1.289 112 A HN 1.220 nan 8.150 nan 0.000 0.404 113 V N 1.749 121.571 119.914 -0.154 0.000 2.733 113 V HA 0.528 4.648 4.120 0.000 0.000 0.306 113 V C -1.669 174.303 176.094 -0.204 0.000 1.084 113 V CA -0.386 61.871 62.300 -0.073 0.000 0.905 113 V CB 1.732 33.514 31.823 -0.069 0.000 1.010 113 V HN 0.830 nan 8.190 nan 0.000 0.424 114 Y N 1.999 122.300 120.300 0.002 0.000 2.462 114 Y HA 0.695 5.245 4.550 0.000 0.000 0.346 114 Y C 0.380 176.246 175.900 -0.055 0.000 0.976 114 Y CA -0.538 57.530 58.100 -0.054 0.000 1.044 114 Y CB 2.520 40.958 38.460 -0.037 0.000 1.230 114 Y HN 0.676 nan 8.280 nan 0.000 0.455 115 S N 2.222 117.902 115.700 -0.032 0.000 2.542 115 S HA 0.856 5.326 4.470 0.000 0.000 0.293 115 S C -1.402 173.152 174.600 -0.078 0.000 1.089 115 S CA -0.662 57.605 58.200 0.112 0.000 0.961 115 S CB 1.234 64.565 63.200 0.217 0.000 1.062 115 S HN 0.329 nan 8.310 nan 0.000 0.483 116 F N 0.588 120.688 119.950 0.250 0.000 2.579 116 F HA 0.587 5.114 4.527 -0.000 0.000 0.324 116 F C 0.531 176.365 175.800 0.057 0.000 1.058 116 F CA -1.109 56.989 58.000 0.164 0.000 0.944 116 F CB 0.937 39.998 39.000 0.103 0.000 1.245 116 F HN 0.519 nan 8.300 nan 0.000 0.477 117 D N 1.686 122.201 120.400 0.191 0.000 2.383 117 D HA 0.296 4.936 4.640 0.000 0.000 0.248 117 D C -1.568 174.783 176.300 0.084 0.000 1.170 117 D CA -1.899 52.122 54.000 0.034 0.000 0.977 117 D CB 1.032 41.865 40.800 0.055 0.000 1.120 117 D HN 0.108 nan 8.370 nan 0.000 0.481 118 P HA -0.060 nan 4.420 nan 0.000 0.226 118 P C 0.895 178.246 177.300 0.085 0.000 1.153 118 P CA 0.757 63.886 63.100 0.048 0.000 0.777 118 P CB 0.150 31.837 31.700 -0.022 0.000 0.794 119 V N -5.257 114.695 119.914 0.063 0.000 3.376 119 V HA 0.661 4.781 4.120 0.000 0.000 0.313 119 V C 1.280 177.477 176.094 0.172 0.000 1.393 119 V CA 0.332 62.659 62.300 0.044 0.000 1.125 119 V CB -0.455 31.325 31.823 -0.071 0.000 1.037 119 V HN 0.245 nan 8.190 nan 0.000 0.440 120 G N 0.007 108.938 108.800 0.219 0.000 2.184 120 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 120 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 120 G C 0.320 175.422 174.900 0.337 0.000 0.995 120 G CA 0.186 45.467 45.100 0.303 0.000 0.651 120 G HN 0.948 nan 8.290 nan 0.000 0.511 121 S N 0.705 116.548 115.700 0.240 0.000 2.531 121 S HA 0.633 5.103 4.470 0.000 0.000 0.279 121 S C -0.015 174.687 174.600 0.170 0.000 1.305 121 S CA 0.301 58.598 58.200 0.161 0.000 1.058 121 S CB 0.179 63.416 63.200 0.062 0.000 0.899 121 S HN 1.491 nan 8.310 nan 0.000 0.493 122 Y N 1.721 121.952 120.300 -0.116 0.000 2.609 122 Y HA 0.884 5.434 4.550 -0.000 0.000 0.342 122 Y C -0.773 175.010 175.900 -0.195 0.000 1.058 122 Y CA -1.356 56.547 58.100 -0.329 0.000 1.055 122 Y CB 1.087 39.076 38.460 -0.785 0.000 1.292 122 Y HN 0.550 nan 8.280 nan 0.000 0.476 123 E N 0.724 120.773 120.200 -0.252 0.000 2.390 123 E HA 0.386 4.736 4.350 0.000 0.000 0.280 123 E C -1.763 174.730 176.600 -0.177 0.000 0.992 123 E CA -0.891 55.359 56.400 -0.249 0.000 0.790 123 E CB 2.092 31.673 29.700 -0.198 0.000 1.248 123 E HN 0.755 nan 8.360 nan 0.000 0.447 124 R N 1.900 122.222 120.500 -0.295 0.000 2.410 124 R HA 0.414 4.754 4.340 0.000 0.000 0.288 124 R C -0.629 175.453 176.300 -0.362 0.000 1.051 124 R CA 0.039 55.756 56.100 -0.638 0.000 1.021 124 R CB 0.754 30.595 30.300 -0.765 0.000 1.032 124 R HN 0.575 nan 8.270 nan 0.000 0.481 125 E N 1.652 121.656 120.200 -0.327 0.000 2.433 125 E HA 0.048 4.398 4.350 0.000 0.000 0.273 125 E C -0.417 176.084 176.600 -0.165 0.000 0.950 125 E CA -0.788 55.496 56.400 -0.193 0.000 0.796 125 E CB 1.952 31.576 29.700 -0.126 0.000 1.330 125 E HN 0.488 nan 8.360 nan 0.000 0.455 126 Q N 0.049 119.781 119.800 -0.112 0.000 2.062 126 Q HA 0.025 4.365 4.340 0.000 0.000 0.196 126 Q C 0.133 176.099 176.000 -0.057 0.000 0.967 126 Q CA 1.250 57.008 55.803 -0.076 0.000 0.832 126 Q CB 0.248 28.962 28.738 -0.041 0.000 0.899 126 Q HN 0.613 nan 8.270 nan 0.000 0.442 127 C N -1.230 118.038 119.300 -0.054 0.000 3.170 127 C HA 0.920 5.380 4.460 0.000 0.000 0.319 127 C C -1.335 173.639 174.990 -0.027 0.000 1.260 127 C CA -1.285 57.713 59.018 -0.034 0.000 1.374 127 C CB 1.773 29.493 27.740 -0.034 0.000 1.739 127 C HN 0.391 nan 8.230 nan 0.000 0.479 128 R N 1.530 122.025 120.500 -0.008 0.000 2.522 128 R HA 0.717 5.057 4.340 0.000 0.000 0.273 128 R C -1.104 175.195 176.300 -0.002 0.000 1.133 128 R CA 0.343 56.445 56.100 0.004 0.000 0.969 128 R CB 1.118 31.430 30.300 0.021 0.000 1.235 128 R HN 1.799 nan 8.270 nan 0.000 0.433 129 A N 2.125 124.944 122.820 -0.001 0.000 2.312 129 A HA 0.862 5.182 4.320 0.000 0.000 0.326 129 A C -0.328 177.236 177.584 -0.032 0.000 1.172 129 A CA -0.160 51.862 52.037 -0.026 0.000 0.821 129 A CB 1.429 20.401 19.000 -0.047 0.000 1.166 129 A HN 0.866 nan 8.150 nan 0.000 0.493 130 G N -0.584 108.165 108.800 -0.086 0.000 2.612 130 G HA2 0.799 4.759 3.960 0.000 0.000 0.298 130 G HA3 0.799 4.759 3.960 0.000 0.000 0.298 130 G C 0.062 174.939 174.900 -0.039 0.000 1.336 130 G CA 0.052 45.094 45.100 -0.097 0.000 0.953 130 G HN 2.257 nan 8.290 nan 0.000 0.482 131 G N -0.489 108.332 108.800 0.035 0.000 2.472 131 G HA2 0.335 4.295 3.960 0.000 0.000 0.205 131 G HA3 0.335 4.295 3.960 0.000 0.000 0.205 131 G C 1.270 176.143 174.900 -0.045 0.000 1.270 131 G CA 0.794 45.893 45.100 -0.002 0.000 0.974 131 G HN 1.939 nan 8.290 nan 0.000 0.542 132 A N -0.461 122.296 122.820 -0.106 0.000 1.849 132 A HA 0.276 4.596 4.320 0.000 0.000 0.217 132 A C 2.690 180.077 177.584 -0.329 0.000 1.202 132 A CA 3.981 55.885 52.037 -0.222 0.000 0.629 132 A CB -1.026 17.738 19.000 -0.394 0.000 0.834 132 A HN 2.489 nan 8.150 nan 0.000 0.447 133 A N -0.993 121.573 122.820 -0.425 0.000 2.411 133 A HA 0.581 4.901 4.320 0.000 0.000 0.251 133 A C 1.884 179.375 177.584 -0.156 0.000 1.317 133 A CA 1.029 52.896 52.037 -0.283 0.000 0.904 133 A CB -0.822 17.991 19.000 -0.311 0.000 0.993 133 A HN 1.005 nan 8.150 nan 0.000 0.504 134 A N 0.721 123.476 122.820 -0.108 0.000 1.908 134 A HA -0.164 4.156 4.320 0.000 0.000 0.218 134 A C 2.434 179.998 177.584 -0.033 0.000 1.181 134 A CA 2.188 54.189 52.037 -0.059 0.000 0.627 134 A CB -0.875 18.123 19.000 -0.004 0.000 0.818 134 A HN 1.039 nan 8.150 nan 0.000 0.445 135 S N -0.910 114.780 115.700 -0.016 0.000 2.474 135 S HA -0.014 4.456 4.470 0.000 0.000 0.235 135 S C 1.482 176.083 174.600 0.002 0.000 0.997 135 S CA 1.408 59.610 58.200 0.003 0.000 0.949 135 S CB -0.315 62.896 63.200 0.018 0.000 0.766 135 S HN 0.284 nan 8.310 nan 0.000 0.517 136 L N 0.499 121.712 121.223 -0.016 0.000 2.253 136 L HA 0.393 4.733 4.340 0.000 0.000 0.205 136 L C 2.305 179.157 176.870 -0.030 0.000 1.078 136 L CA 0.890 55.716 54.840 -0.023 0.000 0.805 136 L CB -0.370 41.667 42.059 -0.036 0.000 0.963 136 L HN 0.272 nan 8.230 nan 0.000 0.459 137 I N -1.642 118.894 120.570 -0.056 0.000 2.277 137 I HA -0.202 3.968 4.170 0.000 0.000 0.243 137 I C 2.342 178.497 176.117 0.063 0.000 1.094 137 I CA 0.603 61.890 61.300 -0.021 0.000 1.393 137 I CB -0.218 37.704 38.000 -0.129 0.000 1.078 137 I HN 0.195 nan 8.210 nan 0.000 0.417 138 M N 0.603 120.215 119.600 0.020 0.000 2.088 138 M HA -0.172 4.308 4.480 0.000 0.000 0.256 138 M C -0.147 176.175 176.300 0.037 0.000 1.071 138 M CA 2.422 57.735 55.300 0.022 0.000 1.097 138 M CB -2.540 30.064 32.600 0.008 0.000 1.315 138 M HN 0.035 nan 8.290 nan 0.000 0.406 139 P HA -0.173 nan 4.420 nan 0.000 0.218 139 P C 1.617 178.978 177.300 0.103 0.000 1.148 139 P CA 1.108 64.244 63.100 0.061 0.000 0.822 139 P CB -0.349 31.390 31.700 0.065 0.000 0.784 140 F N -0.122 119.811 119.950 -0.029 0.000 2.146 140 F HA -0.112 4.415 4.527 0.000 0.000 0.298 140 F C 1.743 177.526 175.800 -0.029 0.000 1.096 140 F CA 1.234 59.219 58.000 -0.025 0.000 1.275 140 F CB -0.890 38.090 39.000 -0.033 0.000 1.008 140 F HN -0.255 nan 8.300 nan 0.000 0.480 141 L N 0.459 121.597 121.223 -0.142 0.000 2.093 141 L HA -0.166 4.174 4.340 0.000 0.000 0.208 141 L C 2.105 178.839 176.870 -0.227 0.000 1.085 141 L CA 1.533 56.225 54.840 -0.246 0.000 0.755 141 L CB -1.428 40.569 42.059 -0.103 0.000 0.904 141 L HN 0.077 nan 8.230 nan 0.000 0.435 142 D N -0.902 119.418 120.400 -0.133 0.000 2.149 142 D HA -0.212 4.428 4.640 0.000 0.000 0.198 142 D C 2.005 178.230 176.300 -0.125 0.000 0.990 142 D CA 1.092 55.023 54.000 -0.115 0.000 0.839 142 D CB -0.137 40.629 40.800 -0.057 0.000 0.948 142 D HN 0.429 nan 8.370 nan 0.000 0.460 143 N N -0.091 118.538 118.700 -0.118 0.000 2.173 143 N HA -0.117 4.623 4.740 0.000 0.000 0.184 143 N C 1.398 176.860 175.510 -0.080 0.000 1.025 143 N CA 0.684 53.693 53.050 -0.069 0.000 0.852 143 N CB 0.272 38.744 38.487 -0.024 0.000 0.998 143 N HN 0.052 nan 8.380 nan 0.000 0.427 144 Q N 0.094 119.717 119.800 -0.295 0.000 2.376 144 Q HA 0.089 4.429 4.340 0.000 0.000 0.206 144 Q C 1.894 177.657 176.000 -0.395 0.000 0.921 144 Q CA 0.379 56.010 55.803 -0.286 0.000 0.911 144 Q CB 0.649 29.017 28.738 -0.616 0.000 1.032 144 Q HN 0.287 nan 8.270 nan 0.000 0.510 145 V N 1.097 120.716 119.914 -0.492 0.000 2.627 145 V HA 0.007 4.127 4.120 0.000 0.000 0.239 145 V C 1.182 176.785 176.094 -0.818 0.000 1.077 145 V CA 0.840 62.769 62.300 -0.619 0.000 1.103 145 V CB -0.033 31.557 31.823 -0.389 0.000 0.802 145 V HN 0.252 nan 8.190 nan 0.000 0.482 146 N N -0.016 118.373 118.700 -0.519 0.000 2.322 146 N HA 0.074 4.814 4.740 0.000 0.000 0.194 146 N C 0.104 175.454 175.510 -0.266 0.000 1.126 146 N CA 0.044 52.852 53.050 -0.402 0.000 0.845 146 N CB 0.192 38.548 38.487 -0.218 0.000 0.976 146 N HN 0.321 nan 8.380 nan 0.000 0.475 147 F N 0.445 120.284 119.950 -0.187 0.000 3.097 147 F HA -0.270 4.257 4.527 0.000 0.000 0.278 147 F C 0.459 176.154 175.800 -0.176 0.000 0.917 147 F CA 0.189 58.083 58.000 -0.176 0.000 0.962 147 F CB -2.105 36.790 39.000 -0.174 0.000 0.964 147 F HN -0.094 nan 8.300 nan 0.000 0.668 148 K N 0.779 121.179 120.400 0.000 0.000 2.382 148 K HA 0.117 4.437 4.320 0.000 0.000 0.275 148 K C 1.192 177.766 176.600 -0.043 0.000 1.009 148 K CA 0.432 56.693 56.287 -0.045 0.000 0.970 148 K CB 0.139 32.617 32.500 -0.038 0.000 0.934 148 K HN 0.457 nan 8.250 nan 0.000 0.479 149 N N 0.011 118.667 118.700 -0.074 0.000 2.900 149 N HA -0.234 4.506 4.740 0.000 0.000 0.240 149 N C -0.751 174.766 175.510 0.012 0.000 0.953 149 N CA 1.136 54.199 53.050 0.022 0.000 0.950 149 N CB -0.520 38.011 38.487 0.075 0.000 1.102 149 N HN 0.595 nan 8.380 nan 0.000 0.593 150 Q N -0.039 119.671 119.800 -0.150 0.000 2.243 150 Q HA 0.483 4.823 4.340 0.000 0.000 0.252 150 Q C -0.926 174.882 176.000 -0.320 0.000 0.909 150 Q CA 0.008 55.740 55.803 -0.118 0.000 0.922 150 Q CB 1.011 29.664 28.738 -0.142 0.000 1.215 150 Q HN 0.217 nan 8.270 nan 0.000 0.427 151 Y N -0.243 120.027 120.300 -0.050 0.000 2.633 151 Y HA 0.213 4.763 4.550 0.000 0.000 0.339 151 Y C 0.145 176.008 175.900 -0.061 0.000 1.045 151 Y CA -1.107 56.966 58.100 -0.046 0.000 1.098 151 Y CB 1.369 39.812 38.460 -0.028 0.000 1.296 151 Y HN 0.422 nan 8.280 nan 0.000 0.494 152 E N 2.625 122.889 120.200 0.106 0.000 2.257 152 E HA 0.190 4.540 4.350 0.000 0.000 0.278 152 E C -2.495 174.125 176.600 0.033 0.000 1.049 152 E CA -1.767 54.651 56.400 0.030 0.000 0.876 152 E CB 0.646 30.355 29.700 0.015 0.000 1.035 152 E HN 0.239 nan 8.360 nan 0.000 0.419 153 P HA -0.072 nan 4.420 nan 0.000 0.258 153 P C 0.695 177.996 177.300 0.001 0.000 1.172 153 P CA 1.070 64.171 63.100 0.003 0.000 0.762 153 P CB 0.303 31.997 31.700 -0.010 0.000 0.764 154 G N 2.657 111.457 108.800 -0.001 0.000 2.213 154 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 154 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 154 G C 0.855 175.752 174.900 -0.005 0.000 0.991 154 G CA 0.361 45.458 45.100 -0.005 0.000 0.629 154 G HN 0.614 nan 8.290 nan 0.000 0.517 155 T N -1.680 112.875 114.554 0.002 0.000 3.169 155 T HA 0.271 4.621 4.350 0.000 0.000 0.250 155 T C 0.878 175.567 174.700 -0.020 0.000 1.111 155 T CA 1.059 63.160 62.100 0.002 0.000 1.010 155 T CB -0.324 68.559 68.868 0.025 0.000 0.984 155 T HN 1.153 nan 8.240 nan 0.000 0.537 156 N N 0.856 119.533 118.700 -0.037 0.000 2.740 156 N HA -0.201 4.539 4.740 0.000 0.000 0.248 156 N C 0.737 176.171 175.510 -0.126 0.000 1.062 156 N CA 0.220 53.230 53.050 -0.067 0.000 0.704 156 N CB -1.470 36.986 38.487 -0.051 0.000 0.968 156 N HN 0.943 nan 8.380 nan 0.000 0.547 157 G N 0.292 108.992 108.800 -0.166 0.000 2.356 157 G HA2 -0.306 3.654 3.960 0.000 0.000 0.296 157 G HA3 -0.306 3.654 3.960 0.000 0.000 0.296 157 G C 0.747 175.453 174.900 -0.324 0.000 1.022 157 G CA 0.850 45.695 45.100 -0.426 0.000 0.961 157 G HN 0.499 nan 8.290 nan 0.000 0.510 158 K N -1.299 119.065 120.400 -0.060 0.000 2.412 158 K HA 0.301 4.621 4.320 0.000 0.000 0.202 158 K C 0.573 177.242 176.600 0.115 0.000 1.102 158 K CA 0.220 56.516 56.287 0.016 0.000 1.027 158 K CB 1.388 33.884 32.500 -0.006 0.000 0.931 158 K HN 0.337 nan 8.250 nan 0.000 0.557 159 V N 2.996 123.014 119.914 0.174 0.000 2.407 159 V HA 0.238 4.358 4.120 0.000 0.000 0.291 159 V C -0.200 176.006 176.094 0.186 0.000 1.018 159 V CA -1.030 61.357 62.300 0.146 0.000 0.842 159 V CB 1.879 33.745 31.823 0.073 0.000 0.996 159 V HN 0.005 nan 8.190 nan 0.000 0.426 160 K N 3.373 123.816 120.400 0.071 0.000 2.350 160 K HA 0.238 4.558 4.320 0.000 0.000 0.279 160 K C 0.177 176.711 176.600 -0.111 0.000 1.027 160 K CA -0.488 55.712 56.287 -0.145 0.000 0.969 160 K CB 1.108 33.501 32.500 -0.178 0.000 0.954 160 K HN 0.572 nan 8.250 nan 0.000 0.474 161 K N 4.798 125.090 120.400 -0.179 0.000 2.472 161 K HA 0.004 4.324 4.320 0.000 0.000 0.280 161 K C -1.962 174.586 176.600 -0.086 0.000 1.028 161 K CA -1.025 55.160 56.287 -0.170 0.000 1.045 161 K CB 0.269 32.576 32.500 -0.322 0.000 0.902 161 K HN 0.300 nan 8.250 nan 0.000 0.478 162 P HA -0.066 nan 4.420 nan 0.000 0.264 162 P C -0.341 177.036 177.300 0.128 0.000 1.193 162 P CA 0.199 63.312 63.100 0.022 0.000 0.763 162 P CB 0.505 32.210 31.700 0.008 0.000 0.810 163 L N 3.017 124.321 121.223 0.136 0.000 2.436 163 L HA 0.033 4.373 4.340 0.000 0.000 0.244 163 L C 1.536 178.470 176.870 0.107 0.000 1.396 163 L CA 0.005 54.931 54.840 0.144 0.000 1.217 163 L CB -0.883 41.195 42.059 0.032 0.000 1.420 163 L HN 0.398 nan 8.230 nan 0.000 0.434 164 K N 0.812 121.329 120.400 0.195 0.000 2.380 164 K HA -0.022 4.298 4.320 0.000 0.000 0.267 164 K C -0.985 175.644 176.600 0.047 0.000 0.990 164 K CA -0.135 56.235 56.287 0.139 0.000 0.946 164 K CB 0.579 33.175 32.500 0.159 0.000 0.937 164 K HN 0.040 nan 8.250 nan 0.000 0.491 165 Y N 3.287 123.608 120.300 0.036 0.000 2.360 165 Y HA 0.256 4.806 4.550 0.000 0.000 0.337 165 Y C -0.223 175.704 175.900 0.045 0.000 1.039 165 Y CA -0.712 57.389 58.100 0.003 0.000 1.109 165 Y CB 1.021 39.468 38.460 -0.022 0.000 1.201 165 Y HN 0.436 nan 8.280 nan 0.000 0.458 166 L N 4.221 125.559 121.223 0.190 0.000 2.461 166 L HA 0.268 4.608 4.340 0.000 0.000 0.272 166 L C 0.623 177.727 176.870 0.390 0.000 1.197 166 L CA -0.417 54.555 54.840 0.220 0.000 0.836 166 L CB 0.253 42.362 42.059 0.083 0.000 1.105 166 L HN 0.646 nan 8.230 nan 0.000 0.477 167 S N 0.867 116.700 115.700 0.221 0.000 2.669 167 S HA 0.174 4.644 4.470 0.000 0.000 0.270 167 S C 0.887 175.453 174.600 -0.056 0.000 1.225 167 S CA -0.655 57.620 58.200 0.125 0.000 0.991 167 S CB 1.780 64.998 63.200 0.029 0.000 0.987 167 S HN 0.465 nan 8.310 nan 0.000 0.552 168 V N 0.961 120.537 119.914 -0.563 0.000 2.407 168 V HA -0.162 3.958 4.120 0.000 0.000 0.248 168 V C 2.271 178.191 176.094 -0.291 0.000 1.055 168 V CA 2.373 64.130 62.300 -0.905 0.000 1.049 168 V CB -1.151 30.044 31.823 -1.047 0.000 0.662 168 V HN 0.928 nan 8.190 nan 0.000 0.455 169 E N -0.025 120.069 120.200 -0.177 0.000 2.085 169 E HA -0.254 4.096 4.350 0.000 0.000 0.194 169 E C 2.163 178.745 176.600 -0.030 0.000 0.994 169 E CA 1.766 58.120 56.400 -0.078 0.000 0.801 169 E CB -0.199 29.470 29.700 -0.052 0.000 0.743 169 E HN 0.686 nan 8.360 nan 0.000 0.453 170 E N -0.341 119.858 120.200 -0.002 0.000 2.107 170 E HA -0.077 4.273 4.350 0.000 0.000 0.191 170 E C 1.866 178.492 176.600 0.044 0.000 0.982 170 E CA 0.446 56.862 56.400 0.026 0.000 0.809 170 E CB 0.073 29.798 29.700 0.042 0.000 0.756 170 E HN 0.034 nan 8.360 nan 0.000 0.459 171 V N 0.797 120.758 119.914 0.079 0.000 2.255 171 V HA -0.280 3.840 4.120 0.000 0.000 0.247 171 V C 2.243 178.392 176.094 0.091 0.000 1.051 171 V CA 1.806 64.181 62.300 0.125 0.000 1.018 171 V CB -0.412 31.579 31.823 0.280 0.000 0.641 171 V HN 0.357 nan 8.190 nan 0.000 0.445 172 I N -0.553 120.050 120.570 0.055 0.000 2.248 172 I HA -0.320 3.850 4.170 0.000 0.000 0.248 172 I C 2.562 178.688 176.117 0.016 0.000 1.107 172 I CA 1.703 63.028 61.300 0.042 0.000 1.373 172 I CB -0.463 37.550 38.000 0.021 0.000 1.055 172 I HN 0.333 nan 8.210 nan 0.000 0.418 173 K N 0.734 121.139 120.400 0.009 0.000 2.009 173 K HA -0.171 4.149 4.320 0.000 0.000 0.210 173 K C 2.104 178.742 176.600 0.064 0.000 1.049 173 K CA 1.368 57.658 56.287 0.006 0.000 0.929 173 K CB -0.243 32.267 32.500 0.016 0.000 0.714 173 K HN 0.279 nan 8.250 nan 0.000 0.440 174 L N 0.600 121.878 121.223 0.092 0.000 2.042 174 L HA -0.209 4.131 4.340 0.000 0.000 0.210 174 L C 2.389 179.384 176.870 0.208 0.000 1.076 174 L CA 0.912 55.847 54.840 0.158 0.000 0.749 174 L CB -0.509 41.587 42.059 0.062 0.000 0.893 174 L HN 0.026 nan 8.230 nan 0.000 0.432 175 V N -0.141 119.876 119.914 0.173 0.000 2.261 175 V HA -0.294 3.826 4.120 0.000 0.000 0.246 175 V C 2.640 178.911 176.094 0.295 0.000 1.047 175 V CA 1.808 64.260 62.300 0.254 0.000 1.015 175 V CB -0.567 31.378 31.823 0.203 0.000 0.642 175 V HN 0.406 nan 8.190 nan 0.000 0.446 176 R N -0.156 120.419 120.500 0.124 0.000 2.091 176 R HA -0.186 4.154 4.340 0.000 0.000 0.238 176 R C 2.066 178.421 176.300 0.092 0.000 1.136 176 R CA 1.880 58.010 56.100 0.050 0.000 0.959 176 R CB -0.461 29.748 30.300 -0.151 0.000 0.856 176 R HN 0.529 nan 8.270 nan 0.000 0.437 177 D N -0.190 120.260 120.400 0.083 0.000 2.144 177 D HA -0.060 4.580 4.640 0.000 0.000 0.200 177 D C 1.924 178.206 176.300 -0.030 0.000 0.978 177 D CA 1.080 55.097 54.000 0.029 0.000 0.833 177 D CB -0.161 40.677 40.800 0.063 0.000 0.961 177 D HN 0.024 nan 8.370 nan 0.000 0.470 178 S N 0.048 115.791 115.700 0.072 0.000 2.370 178 S HA -0.132 4.338 4.470 0.000 0.000 0.226 178 S C 1.796 176.293 174.600 -0.173 0.000 1.033 178 S CA 0.752 58.921 58.200 -0.052 0.000 1.011 178 S CB -0.334 62.895 63.200 0.047 0.000 0.852 178 S HN 0.209 nan 8.310 nan 0.000 0.457 179 F N 1.949 121.887 119.950 -0.021 0.000 2.146 179 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 179 F C 2.996 178.773 175.800 -0.039 0.000 1.096 179 F CA 1.466 59.451 58.000 -0.026 0.000 1.275 179 F CB -1.110 37.881 39.000 -0.015 0.000 1.008 179 F HN 0.271 nan 8.300 nan 0.000 0.480 180 T N -3.622 110.990 114.554 0.098 0.000 2.867 180 T HA -0.124 4.226 4.350 0.000 0.000 0.268 180 T C 2.100 176.784 174.700 -0.026 0.000 1.057 180 T CA 1.428 63.546 62.100 0.030 0.000 1.136 180 T CB -0.648 68.221 68.868 0.001 0.000 0.874 180 T HN 0.103 nan 8.240 nan 0.000 0.466 181 S N 1.775 117.422 115.700 -0.088 0.000 2.355 181 S HA 0.167 4.637 4.470 0.000 0.000 0.222 181 S C 2.649 177.194 174.600 -0.091 0.000 1.031 181 S CA 0.888 59.010 58.200 -0.129 0.000 0.993 181 S CB -0.793 62.258 63.200 -0.249 0.000 0.859 181 S HN 0.756 nan 8.310 nan 0.000 0.453 182 A N 1.332 124.087 122.820 -0.109 0.000 1.902 182 A HA -0.112 4.208 4.320 0.000 0.000 0.217 182 A C 2.287 179.879 177.584 0.013 0.000 1.181 182 A CA 2.029 54.019 52.037 -0.079 0.000 0.623 182 A CB -1.355 17.528 19.000 -0.196 0.000 0.818 182 A HN 0.477 nan 8.150 nan 0.000 0.443 183 T N 0.085 114.658 114.554 0.032 0.000 2.803 183 T HA -0.121 4.229 4.350 0.000 0.000 0.269 183 T C 1.750 176.481 174.700 0.053 0.000 1.052 183 T CA 1.460 63.602 62.100 0.070 0.000 1.136 183 T CB -0.212 68.703 68.868 0.078 0.000 0.864 183 T HN 0.472 nan 8.240 nan 0.000 0.467 184 E N 0.962 121.176 120.200 0.022 0.000 2.106 184 E HA -0.027 4.323 4.350 0.000 0.000 0.192 184 E C 2.100 178.710 176.600 0.015 0.000 0.984 184 E CA 0.873 57.279 56.400 0.011 0.000 0.806 184 E CB 0.012 29.705 29.700 -0.012 0.000 0.750 184 E HN 0.309 nan 8.360 nan 0.000 0.458 185 R N -0.341 120.171 120.500 0.021 0.000 2.437 185 R HA 0.158 4.498 4.340 0.000 0.000 0.257 185 R C 0.061 176.384 176.300 0.037 0.000 0.927 185 R CA -0.007 56.105 56.100 0.019 0.000 1.078 185 R CB 0.117 30.420 30.300 0.005 0.000 1.161 185 R HN 0.160 nan 8.270 nan 0.000 0.529 186 H N 0.394 119.464 119.070 0.001 0.000 2.609 186 H HA 0.218 4.774 4.556 0.000 0.000 0.344 186 H C 1.503 176.850 175.328 0.032 0.000 1.040 186 H CA -0.381 55.675 56.048 0.012 0.000 1.216 186 H CB 1.275 31.037 29.762 -0.001 0.000 1.529 186 H HN -0.024 nan 8.280 nan 0.000 0.519 187 I N 0.780 121.336 120.570 -0.023 0.000 2.830 187 I HA -0.065 4.105 4.170 0.000 0.000 0.263 187 I C 0.909 177.137 176.117 0.186 0.000 1.230 187 I CA 0.971 62.321 61.300 0.084 0.000 1.480 187 I CB 0.049 38.084 38.000 0.057 0.000 1.095 187 I HN 0.567 nan 8.210 nan 0.000 0.455 188 Q N 1.118 121.143 119.800 0.376 0.000 2.425 188 Q HA 0.233 4.573 4.340 0.000 0.000 0.204 188 Q C 0.048 176.164 176.000 0.193 0.000 0.933 188 Q CA 0.110 56.082 55.803 0.281 0.000 0.939 188 Q CB 0.876 29.792 28.738 0.297 0.000 1.044 188 Q HN 0.412 nan 8.270 nan 0.000 0.513 189 V N 0.232 120.267 119.914 0.201 0.000 2.435 189 V HA 0.788 4.908 4.120 0.000 0.000 0.290 189 V C 0.427 176.606 176.094 0.141 0.000 1.030 189 V CA -0.151 62.230 62.300 0.136 0.000 0.881 189 V CB 1.267 33.140 31.823 0.083 0.000 0.983 189 V HN 0.374 nan 8.190 nan 0.000 0.445 190 G N 2.389 111.273 108.800 0.140 0.000 2.344 190 G HA2 0.427 4.387 3.960 0.000 0.000 0.282 190 G HA3 0.427 4.387 3.960 0.000 0.000 0.282 190 G C -0.646 174.322 174.900 0.113 0.000 1.281 190 G CA 0.322 45.494 45.100 0.119 0.000 0.877 190 G HN 0.510 nan 8.290 nan 0.000 0.494 191 D N -1.401 119.060 120.400 0.102 0.000 4.018 191 D HA -0.140 4.500 4.640 0.000 0.000 0.207 191 D C 0.879 177.255 176.300 0.127 0.000 1.219 191 D CA 3.722 57.794 54.000 0.121 0.000 2.366 191 D CB -1.393 39.494 40.800 0.145 0.000 1.202 191 D HN 1.965 nan 8.370 nan 0.000 0.414 192 G N -0.590 108.279 108.800 0.114 0.000 2.601 192 G HA2 0.538 4.498 3.960 0.000 0.000 0.291 192 G HA3 0.538 4.498 3.960 0.000 0.000 0.291 192 G C -2.204 172.666 174.900 -0.051 0.000 1.456 192 G CA -0.162 44.953 45.100 0.024 0.000 0.804 192 G HN 0.385 nan 8.290 nan 0.000 0.499 193 L N -0.106 120.954 121.223 -0.272 0.000 2.410 193 L HA 0.870 5.210 4.340 0.000 0.000 0.270 193 L C -0.630 176.123 176.870 -0.195 0.000 0.983 193 L CA -0.672 53.977 54.840 -0.317 0.000 0.822 193 L CB 2.143 43.941 42.059 -0.434 0.000 1.285 193 L HN 0.663 nan 8.230 nan 0.000 0.409 194 E N 4.800 124.954 120.200 -0.077 0.000 2.199 194 E HA 0.601 4.951 4.350 0.000 0.000 0.265 194 E C -1.504 175.064 176.600 -0.054 0.000 0.882 194 E CA -0.536 55.903 56.400 0.065 0.000 0.759 194 E CB 1.394 31.191 29.700 0.161 0.000 1.148 194 E HN 0.684 nan 8.360 nan 0.000 0.412 195 I N 4.547 125.108 120.570 -0.016 0.000 2.433 195 I HA 0.300 4.470 4.170 0.000 0.000 0.292 195 I C -0.952 175.174 176.117 0.015 0.000 1.001 195 I CA -1.063 60.234 61.300 -0.005 0.000 1.119 195 I CB 1.309 39.335 38.000 0.043 0.000 1.289 195 I HN 0.373 nan 8.210 nan 0.000 0.438 196 L N 7.236 128.470 121.223 0.018 0.000 2.287 196 L HA 0.499 4.839 4.340 0.000 0.000 0.287 196 L C -0.541 176.365 176.870 0.059 0.000 1.022 196 L CA -0.130 54.728 54.840 0.030 0.000 0.814 196 L CB 1.372 43.442 42.059 0.018 0.000 1.217 196 L HN 0.387 nan 8.230 nan 0.000 0.420 197 I N 4.400 125.008 120.570 0.064 0.000 2.362 197 I HA 0.435 4.605 4.170 0.000 0.000 0.289 197 I C -0.505 175.669 176.117 0.095 0.000 0.994 197 I CA -0.478 60.877 61.300 0.092 0.000 1.158 197 I CB 1.694 39.731 38.000 0.062 0.000 1.315 197 I HN 0.113 nan 8.210 nan 0.000 0.451 198 V N 5.408 125.399 119.914 0.129 0.000 2.417 198 V HA 0.744 4.864 4.120 0.000 0.000 0.291 198 V C 0.227 176.404 176.094 0.138 0.000 1.024 198 V CA -0.332 62.035 62.300 0.111 0.000 0.861 198 V CB 1.463 33.343 31.823 0.094 0.000 0.985 198 V HN 0.931 nan 8.190 nan 0.000 0.436 199 T N 0.663 115.280 114.554 0.104 0.000 2.778 199 T HA 0.409 4.759 4.350 0.000 0.000 0.293 199 T C 0.814 175.554 174.700 0.068 0.000 1.144 199 T CA -0.470 61.693 62.100 0.104 0.000 1.010 199 T CB 1.796 70.721 68.868 0.095 0.000 1.325 199 T HN 0.616 nan 8.240 nan 0.000 0.515 200 K N 0.071 120.506 120.400 0.058 0.000 2.211 200 K HA -0.132 4.188 4.320 0.000 0.000 0.204 200 K C 0.726 177.347 176.600 0.035 0.000 1.047 200 K CA 1.733 58.045 56.287 0.042 0.000 0.935 200 K CB -0.419 32.102 32.500 0.035 0.000 0.728 200 K HN 0.435 nan 8.250 nan 0.000 0.452 201 D N 0.813 121.234 120.400 0.035 0.000 2.317 201 D HA 0.082 4.722 4.640 0.000 0.000 0.211 201 D C 1.128 177.445 176.300 0.028 0.000 0.966 201 D CA 1.192 55.209 54.000 0.027 0.000 0.876 201 D CB 0.704 41.517 40.800 0.023 0.000 0.927 201 D HN 0.541 nan 8.370 nan 0.000 0.519 202 G N -0.822 107.999 108.800 0.036 0.000 2.236 202 G HA2 -0.014 3.946 3.960 0.000 0.000 0.231 202 G HA3 -0.014 3.946 3.960 0.000 0.000 0.231 202 G C -1.562 173.364 174.900 0.044 0.000 1.334 202 G CA -0.463 44.660 45.100 0.037 0.000 1.137 202 G HN 0.028 nan 8.290 nan 0.000 0.482 203 V N 1.186 121.125 119.914 0.041 0.000 2.487 203 V HA 0.775 4.895 4.120 0.000 0.000 0.298 203 V C 0.358 176.473 176.094 0.035 0.000 1.028 203 V CA -0.557 61.770 62.300 0.045 0.000 0.860 203 V CB 1.553 33.406 31.823 0.050 0.000 0.991 203 V HN 0.848 nan 8.190 nan 0.000 0.427 204 R N 3.424 123.944 120.500 0.034 0.000 2.711 204 R HA 0.693 5.033 4.340 0.000 0.000 0.284 204 R C -1.027 175.285 176.300 0.021 0.000 0.968 204 R CA -0.838 55.275 56.100 0.022 0.000 0.924 204 R CB 1.849 32.159 30.300 0.018 0.000 1.162 204 R HN 0.646 nan 8.270 nan 0.000 0.465 205 K N 1.679 122.085 120.400 0.010 0.000 2.324 205 K HA 0.324 4.644 4.320 0.000 0.000 0.253 205 K C -1.164 175.428 176.600 -0.012 0.000 0.932 205 K CA -0.629 55.662 56.287 0.006 0.000 0.799 205 K CB 2.346 34.850 32.500 0.007 0.000 1.154 205 K HN 0.458 nan 8.250 nan 0.000 0.425 206 E N 1.883 122.071 120.200 -0.020 0.000 2.266 206 E HA 0.372 4.722 4.350 0.000 0.000 0.268 206 E C -1.649 174.861 176.600 -0.150 0.000 0.879 206 E CA -0.828 55.503 56.400 -0.115 0.000 0.762 206 E CB 1.898 31.563 29.700 -0.059 0.000 1.199 206 E HN 0.314 nan 8.360 nan 0.000 0.422 207 F N 2.972 122.604 119.950 -0.530 0.000 2.547 207 F HA 0.480 5.007 4.527 -0.000 0.000 0.316 207 F C -1.832 173.560 175.800 -0.681 0.000 1.121 207 F CA -0.533 57.206 58.000 -0.435 0.000 0.911 207 F CB 0.967 39.824 39.000 -0.239 0.000 1.179 207 F HN 0.351 nan 8.300 nan 0.000 0.443 208 Y N 3.538 123.278 120.300 -0.933 0.000 2.442 208 Y HA 0.362 4.912 4.550 -0.000 0.000 0.344 208 Y C -0.146 175.229 175.900 -0.875 0.000 0.976 208 Y CA -1.181 56.508 58.100 -0.685 0.000 1.040 208 Y CB 1.542 39.800 38.460 -0.336 0.000 1.228 208 Y HN 0.483 nan 8.280 nan 0.000 0.451 209 E N 3.347 123.326 120.200 -0.368 0.000 2.383 209 E HA 0.375 4.725 4.350 0.000 0.000 0.264 209 E C -0.828 175.715 176.600 -0.095 0.000 1.050 209 E CA -0.097 56.179 56.400 -0.206 0.000 0.896 209 E CB 1.186 30.866 29.700 -0.033 0.000 0.982 209 E HN 0.523 nan 8.360 nan 0.000 0.424 210 L N 1.351 122.553 121.223 -0.036 0.000 2.283 210 L HA 0.400 4.740 4.340 0.000 0.000 0.259 210 L C 0.066 176.958 176.870 0.036 0.000 1.027 210 L CA -1.105 53.742 54.840 0.011 0.000 0.828 210 L CB 1.491 43.573 42.059 0.040 0.000 1.380 210 L HN 0.267 nan 8.230 nan 0.000 0.425 211 K N 0.343 120.769 120.400 0.042 0.000 2.401 211 K HA 0.116 4.436 4.320 0.000 0.000 0.278 211 K C 0.286 176.921 176.600 0.058 0.000 1.018 211 K CA 0.160 56.473 56.287 0.044 0.000 0.981 211 K CB 0.617 33.139 32.500 0.038 0.000 0.933 211 K HN 0.388 nan 8.250 nan 0.000 0.477 212 R N 1.528 122.061 120.500 0.056 0.000 2.356 212 R HA -0.014 4.326 4.340 0.000 0.000 0.234 212 R C 0.078 176.414 176.300 0.061 0.000 0.929 212 R CA -0.024 56.114 56.100 0.064 0.000 1.084 212 R CB -0.115 30.222 30.300 0.062 0.000 1.105 212 R HN 0.676 nan 8.270 nan 0.000 0.515 213 D N 0.000 120.433 120.400 0.055 0.000 6.856 213 D HA 0.000 4.640 4.640 0.000 0.000 0.175 213 D CA 0.000 54.030 54.000 0.051 0.000 0.868 213 D CB 0.000 40.823 40.800 0.038 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683