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 3epr_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLAYKGYLID LDGTIYKGKS RIPAGERFIE RLQEKGIPYM LVTNNTTRTP DATA SEQUENCE ESVQEMLRGF NVETPLETIY TATMATVDYM NDMNRGKTAY VIGEEGLKKA DATA SEQUENCE IADAGYVEDT KNPAYVVVGL DWNVTYDKLA TATLAIQNGA LFIGTNPDLN DATA SEQUENCE IPTERGLLPG AGSLNALLEA ATRIKPVFIG KPNAIIMNKA LEILNIPRNQ DATA SEQUENCE AVMVGDNYLT DIMAGINNDI DTLLVTTGFT TVEEVPDLPI QPSYVLASLD DATA SEQUENCE EWTFNEGHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.029 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 L N 3.553 124.761 121.223 -0.025 0.000 2.410 3 L HA 0.751 5.091 4.340 0.001 0.000 0.273 3 L C 0.735 177.565 176.870 -0.067 0.000 1.152 3 L CA 0.666 55.491 54.840 -0.025 0.000 0.855 3 L CB 0.543 42.598 42.059 -0.007 0.000 1.129 3 L HN 0.524 nan 8.230 nan 0.000 0.463 4 A N 4.404 127.203 122.820 -0.035 0.000 2.366 4 A HA 0.244 4.565 4.320 0.001 0.000 0.249 4 A C -0.607 176.977 177.584 -0.001 0.000 1.084 4 A CA -0.267 51.747 52.037 -0.039 0.000 0.794 4 A CB -0.223 18.821 19.000 0.073 0.000 1.034 4 A HN 0.568 nan 8.150 nan 0.000 0.491 5 Y N 0.516 120.919 120.300 0.172 0.000 2.805 5 Y HA -0.027 4.524 4.550 0.001 0.000 0.337 5 Y C 1.566 177.571 175.900 0.175 0.000 1.252 5 Y CA 0.982 59.158 58.100 0.128 0.000 1.515 5 Y CB 0.460 38.929 38.460 0.015 0.000 1.305 5 Y HN 0.664 nan 8.280 nan 0.000 0.600 6 K N 1.634 122.198 120.400 0.273 0.000 2.353 6 K HA 0.285 4.605 4.320 0.001 0.000 0.195 6 K C 0.569 177.305 176.600 0.226 0.000 1.031 6 K CA 0.522 56.938 56.287 0.215 0.000 1.079 6 K CB 0.651 33.226 32.500 0.125 0.000 0.857 6 K HN 0.832 nan 8.250 nan 0.000 0.535 7 G N 0.103 109.015 108.800 0.188 0.000 2.673 7 G HA2 0.483 4.444 3.960 0.001 0.000 0.292 7 G HA3 0.483 4.444 3.960 0.001 0.000 0.292 7 G C -2.026 172.893 174.900 0.031 0.000 1.450 7 G CA -0.587 44.641 45.100 0.213 0.000 0.837 7 G HN -0.013 nan 8.290 nan 0.000 0.505 8 Y N -0.255 120.136 120.300 0.152 0.000 2.425 8 Y HA 0.631 5.181 4.550 0.000 0.000 0.344 8 Y C 0.124 176.098 175.900 0.123 0.000 0.969 8 Y CA -0.868 57.312 58.100 0.135 0.000 1.052 8 Y CB 2.609 41.195 38.460 0.210 0.000 1.215 8 Y HN 0.306 nan 8.280 nan 0.000 0.451 9 L N 5.325 126.638 121.223 0.149 0.000 2.313 9 L HA 0.653 4.993 4.340 0.001 0.000 0.283 9 L C -0.949 175.990 176.870 0.116 0.000 1.013 9 L CA -0.588 54.321 54.840 0.116 0.000 0.816 9 L CB 1.475 43.552 42.059 0.029 0.000 1.236 9 L HN 0.528 nan 8.230 nan 0.000 0.419 10 I N 1.610 122.261 120.570 0.136 0.000 2.534 10 I HA 0.280 4.450 4.170 0.001 0.000 0.288 10 I C -0.556 175.583 176.117 0.037 0.000 1.077 10 I CA -0.675 60.678 61.300 0.089 0.000 1.051 10 I CB 2.329 40.428 38.000 0.164 0.000 1.234 10 I HN 0.476 nan 8.210 nan 0.000 0.425 11 D N 4.051 124.430 120.400 -0.036 0.000 2.360 11 D HA 0.309 4.949 4.640 0.001 0.000 0.242 11 D C 0.369 176.616 176.300 -0.089 0.000 1.184 11 D CA 0.259 54.220 54.000 -0.065 0.000 0.930 11 D CB 1.365 42.101 40.800 -0.106 0.000 1.161 11 D HN 0.399 nan 8.370 nan 0.000 0.447 12 L N 0.041 121.192 121.223 -0.120 0.000 2.738 12 L HA 0.147 4.488 4.340 0.001 0.000 0.178 12 L C 0.549 177.058 176.870 -0.600 0.000 1.281 12 L CA -0.319 54.401 54.840 -0.201 0.000 0.864 12 L CB -0.207 41.865 42.059 0.023 0.000 1.224 12 L HN 0.338 nan 8.230 nan 0.000 0.520 13 D N 0.120 120.145 120.400 -0.625 0.000 2.401 13 D HA 0.293 4.934 4.640 0.001 0.000 0.254 13 D C 0.812 176.851 176.300 -0.434 0.000 1.192 13 D CA 1.355 54.889 54.000 -0.778 0.000 0.885 13 D CB 1.065 41.680 40.800 -0.308 0.000 1.147 13 D HN 0.534 nan 8.370 nan 0.000 0.478 14 G N 2.641 111.188 108.800 -0.422 0.000 2.213 14 G HA2 -0.269 3.691 3.960 0.001 0.000 0.236 14 G HA3 -0.269 3.691 3.960 0.001 0.000 0.236 14 G C 1.036 175.799 174.900 -0.227 0.000 0.991 14 G CA 0.597 45.561 45.100 -0.225 0.000 0.629 14 G HN 0.576 nan 8.290 nan 0.000 0.517 15 T N -0.302 114.068 114.554 -0.306 0.000 3.174 15 T HA 0.345 4.695 4.350 0.001 0.000 0.252 15 T C 1.934 176.481 174.700 -0.255 0.000 0.984 15 T CA 0.985 62.928 62.100 -0.261 0.000 1.113 15 T CB 0.119 68.843 68.868 -0.240 0.000 1.088 15 T HN 0.080 nan 8.240 nan 0.000 0.442 16 I N 0.775 121.177 120.570 -0.280 0.000 3.265 16 I HA 0.297 4.467 4.170 0.001 0.000 0.282 16 I C 0.445 176.475 176.117 -0.145 0.000 1.207 16 I CA 0.526 61.741 61.300 -0.141 0.000 1.449 16 I CB -0.422 37.575 38.000 -0.004 0.000 1.121 16 I HN 0.401 nan 8.210 nan 0.000 0.442 17 Y N -0.641 119.465 120.300 -0.324 0.000 2.705 17 Y HA 0.663 5.214 4.550 0.001 0.000 0.332 17 Y C -0.538 175.152 175.900 -0.349 0.000 1.221 17 Y CA -1.880 55.880 58.100 -0.567 0.000 1.059 17 Y CB 1.193 38.859 38.460 -1.324 0.000 1.298 17 Y HN -0.151 nan 8.280 nan 0.000 0.459 18 K N 1.750 122.069 120.400 -0.135 0.000 2.705 18 K HA 0.514 4.834 4.320 0.001 0.000 0.238 18 K C 0.392 177.050 176.600 0.096 0.000 0.996 18 K CA 0.283 56.524 56.287 -0.077 0.000 1.007 18 K CB 0.840 33.300 32.500 -0.067 0.000 1.206 18 K HN 1.312 nan 8.250 nan 0.000 0.488 19 G N 3.688 112.601 108.800 0.189 0.000 2.629 19 G HA2 -0.352 3.608 3.960 0.001 0.000 0.313 19 G HA3 -0.352 3.608 3.960 0.001 0.000 0.313 19 G C 0.412 175.497 174.900 0.308 0.000 1.217 19 G CA 0.284 45.526 45.100 0.236 0.000 0.994 19 G HN 0.549 nan 8.290 nan 0.000 0.549 20 K N 1.341 121.886 120.400 0.243 0.000 2.404 20 K HA 0.342 4.662 4.320 0.001 0.000 0.194 20 K C 1.056 177.880 176.600 0.372 0.000 1.023 20 K CA 0.594 57.056 56.287 0.292 0.000 1.094 20 K CB 0.367 32.957 32.500 0.150 0.000 0.841 20 K HN 0.334 nan 8.250 nan 0.000 0.523 21 S N 0.867 116.734 115.700 0.278 0.000 2.651 21 S HA 0.396 4.866 4.470 0.001 0.000 0.291 21 S C 0.205 174.918 174.600 0.188 0.000 1.141 21 S CA -0.727 57.609 58.200 0.228 0.000 1.027 21 S CB 1.753 65.022 63.200 0.114 0.000 1.043 21 S HN 0.086 nan 8.310 nan 0.000 0.530 22 R N 0.909 121.538 120.500 0.214 0.000 2.582 22 R HA 0.415 4.755 4.340 0.001 0.000 0.271 22 R C -0.573 175.736 176.300 0.015 0.000 1.078 22 R CA -0.055 56.122 56.100 0.129 0.000 1.127 22 R CB 0.344 30.766 30.300 0.204 0.000 1.038 22 R HN 0.516 nan 8.270 nan 0.000 0.500 23 I N 3.716 124.265 120.570 -0.034 0.000 2.502 23 I HA 0.185 4.356 4.170 0.001 0.000 0.276 23 I C -1.823 174.299 176.117 0.008 0.000 1.057 23 I CA -2.148 59.134 61.300 -0.030 0.000 1.163 23 I CB 1.813 39.762 38.000 -0.085 0.000 1.288 23 I HN 0.322 nan 8.210 nan 0.000 0.479 24 P HA -0.195 nan 4.420 nan 0.000 0.216 24 P C 1.558 178.890 177.300 0.054 0.000 1.150 24 P CA 1.097 64.231 63.100 0.058 0.000 0.837 24 P CB 0.358 32.092 31.700 0.057 0.000 0.786 25 A N -0.409 122.433 122.820 0.037 0.000 2.015 25 A HA -0.021 4.299 4.320 0.001 0.000 0.219 25 A C 2.416 180.036 177.584 0.060 0.000 1.163 25 A CA 1.785 53.852 52.037 0.051 0.000 0.646 25 A CB -1.718 17.299 19.000 0.028 0.000 0.806 25 A HN 0.283 nan 8.150 nan 0.000 0.448 26 G N -0.067 108.740 108.800 0.011 0.000 2.402 26 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 26 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 26 G C 1.367 176.321 174.900 0.090 0.000 1.162 26 G CA 0.918 46.020 45.100 0.004 0.000 0.777 26 G HN 0.661 nan 8.290 nan 0.000 0.539 27 E N 0.353 120.603 120.200 0.082 0.000 2.085 27 E HA -0.118 4.233 4.350 0.001 0.000 0.194 27 E C 2.677 179.331 176.600 0.090 0.000 0.994 27 E CA 0.732 57.190 56.400 0.096 0.000 0.801 27 E CB -0.153 29.611 29.700 0.107 0.000 0.743 27 E HN 0.332 nan 8.360 nan 0.000 0.453 28 R N -0.203 120.360 120.500 0.104 0.000 2.148 28 R HA -0.084 4.257 4.340 0.001 0.000 0.227 28 R C 2.133 178.521 176.300 0.147 0.000 1.103 28 R CA 0.791 56.953 56.100 0.104 0.000 0.983 28 R CB -0.257 30.109 30.300 0.110 0.000 0.874 28 R HN 0.156 nan 8.270 nan 0.000 0.451 29 F N 1.523 121.488 119.950 0.024 0.000 2.102 29 F HA -0.197 4.330 4.527 0.000 0.000 0.298 29 F C 1.976 177.752 175.800 -0.040 0.000 1.105 29 F CA 1.298 59.335 58.000 0.063 0.000 1.239 29 F CB 0.008 38.996 39.000 -0.019 0.000 0.991 29 F HN -0.153 nan 8.300 nan 0.000 0.474 30 I N 0.519 121.078 120.570 -0.017 0.000 2.252 30 I HA -0.262 3.908 4.170 0.001 0.000 0.245 30 I C 2.401 178.368 176.117 -0.250 0.000 1.102 30 I CA 1.505 62.644 61.300 -0.267 0.000 1.385 30 I CB -1.612 36.287 38.000 -0.169 0.000 1.064 30 I HN 0.318 nan 8.210 nan 0.000 0.414 31 E N 1.277 121.411 120.200 -0.111 0.000 2.070 31 E HA -0.254 4.096 4.350 0.001 0.000 0.197 31 E C 2.396 178.902 176.600 -0.157 0.000 1.004 31 E CA 1.537 57.884 56.400 -0.089 0.000 0.805 31 E CB 0.049 29.734 29.700 -0.025 0.000 0.744 31 E HN 0.412 nan 8.360 nan 0.000 0.451 32 R N -0.055 120.325 120.500 -0.200 0.000 2.075 32 R HA -0.084 4.257 4.340 0.001 0.000 0.232 32 R C 2.676 178.598 176.300 -0.629 0.000 1.126 32 R CA 1.078 56.986 56.100 -0.320 0.000 0.963 32 R CB -0.335 29.861 30.300 -0.173 0.000 0.858 32 R HN 0.257 nan 8.270 nan 0.000 0.435 33 L N 0.906 121.651 121.223 -0.795 0.000 2.043 33 L HA -0.266 4.074 4.340 0.001 0.000 0.212 33 L C 2.556 179.208 176.870 -0.363 0.000 1.075 33 L CA 1.629 56.005 54.840 -0.774 0.000 0.752 33 L CB -0.342 41.275 42.059 -0.737 0.000 0.891 33 L HN 0.267 nan 8.230 nan 0.000 0.432 34 Q N -0.970 118.685 119.800 -0.241 0.000 2.083 34 Q HA -0.209 4.132 4.340 0.001 0.000 0.198 34 Q C 2.215 178.158 176.000 -0.095 0.000 0.969 34 Q CA 1.062 56.819 55.803 -0.077 0.000 0.838 34 Q CB -0.116 28.606 28.738 -0.027 0.000 0.900 34 Q HN 0.351 nan 8.270 nan 0.000 0.436 35 E N 1.584 121.700 120.200 -0.139 0.000 2.110 35 E HA -0.187 4.163 4.350 0.001 0.000 0.193 35 E C 1.171 177.699 176.600 -0.120 0.000 0.988 35 E CA 1.184 57.518 56.400 -0.110 0.000 0.804 35 E CB 0.182 29.817 29.700 -0.108 0.000 0.745 35 E HN 0.250 nan 8.360 nan 0.000 0.458 36 K N -0.945 119.340 120.400 -0.193 0.000 2.459 36 K HA 0.089 4.409 4.320 0.001 0.000 0.193 36 K C 1.051 177.587 176.600 -0.108 0.000 1.030 36 K CA 0.511 56.696 56.287 -0.170 0.000 1.026 36 K CB 0.218 32.551 32.500 -0.278 0.000 0.809 36 K HN 0.242 nan 8.250 nan 0.000 0.504 37 G N 2.122 110.870 108.800 -0.087 0.000 2.160 37 G HA2 -0.267 3.693 3.960 0.001 0.000 0.251 37 G HA3 -0.267 3.693 3.960 0.001 0.000 0.251 37 G C 0.006 174.903 174.900 -0.004 0.000 1.008 37 G CA -0.132 44.950 45.100 -0.031 0.000 0.724 37 G HN 0.255 nan 8.290 nan 0.000 0.514 38 I N 2.408 122.965 120.570 -0.021 0.000 2.371 38 I HA 0.275 4.445 4.170 0.001 0.000 0.290 38 I C -1.347 174.864 176.117 0.157 0.000 1.028 38 I CA -2.260 59.077 61.300 0.062 0.000 1.345 38 I CB 1.158 39.173 38.000 0.026 0.000 1.407 38 I HN -0.057 nan 8.210 nan 0.000 0.501 39 P HA 0.128 nan 4.420 nan 0.000 0.271 39 P C -1.486 175.957 177.300 0.238 0.000 1.218 39 P CA 0.199 63.363 63.100 0.106 0.000 0.780 39 P CB 0.490 32.216 31.700 0.043 0.000 0.901 40 Y N -0.628 119.724 120.300 0.087 0.000 2.597 40 Y HA 0.737 5.288 4.550 0.001 0.000 0.340 40 Y C -1.170 174.781 175.900 0.085 0.000 1.097 40 Y CA -1.454 56.721 58.100 0.125 0.000 1.037 40 Y CB 1.167 39.699 38.460 0.119 0.000 1.305 40 Y HN 0.063 nan 8.280 nan 0.000 0.463 41 M N 3.350 123.062 119.600 0.187 0.000 2.530 41 M HA 0.468 4.949 4.480 0.001 0.000 0.307 41 M C -1.419 175.037 176.300 0.260 0.000 1.161 41 M CA -0.808 54.565 55.300 0.122 0.000 0.903 41 M CB 2.225 34.859 32.600 0.056 0.000 1.711 41 M HN 0.788 nan 8.290 nan 0.000 0.451 42 L N 2.897 124.262 121.223 0.238 0.000 2.262 42 L HA 0.547 4.888 4.340 0.001 0.000 0.288 42 L C -0.658 176.309 176.870 0.161 0.000 1.035 42 L CA -0.796 54.172 54.840 0.213 0.000 0.820 42 L CB 0.997 43.193 42.059 0.228 0.000 1.204 42 L HN 0.326 nan 8.230 nan 0.000 0.424 43 V N 2.268 122.256 119.914 0.123 0.000 2.350 43 V HA 0.438 4.558 4.120 0.001 0.000 0.285 43 V C 0.121 176.240 176.094 0.043 0.000 1.014 43 V CA -0.330 62.034 62.300 0.106 0.000 0.831 43 V CB 1.616 33.501 31.823 0.102 0.000 1.000 43 V HN 0.771 nan 8.190 nan 0.000 0.433 44 T N 2.694 117.261 114.554 0.022 0.000 2.876 44 T HA 0.366 4.716 4.350 0.001 0.000 0.289 44 T C 0.649 175.319 174.700 -0.050 0.000 1.014 44 T CA -0.570 61.521 62.100 -0.015 0.000 0.986 44 T CB 1.453 70.328 68.868 0.011 0.000 1.021 44 T HN 0.528 nan 8.240 nan 0.000 0.458 45 N N 2.806 121.464 118.700 -0.070 0.000 2.521 45 N HA 0.056 4.796 4.740 0.001 0.000 0.188 45 N C 0.266 175.726 175.510 -0.084 0.000 1.146 45 N CA 0.105 53.100 53.050 -0.091 0.000 0.893 45 N CB -0.383 38.034 38.487 -0.117 0.000 0.975 45 N HN 0.590 nan 8.380 nan 0.000 0.451 46 N N 0.234 118.900 118.700 -0.056 0.000 2.513 46 N HA -0.008 4.733 4.740 0.001 0.000 0.268 46 N C 0.687 176.167 175.510 -0.050 0.000 1.180 46 N CA 0.364 53.390 53.050 -0.039 0.000 0.948 46 N CB 0.655 39.148 38.487 0.011 0.000 1.083 46 N HN 0.083 nan 8.380 nan 0.000 0.455 47 T N -1.660 112.859 114.554 -0.058 0.000 3.129 47 T HA 0.059 4.409 4.350 0.001 0.000 0.267 47 T C 1.168 175.844 174.700 -0.040 0.000 1.018 47 T CA 0.343 62.404 62.100 -0.066 0.000 0.903 47 T CB -0.493 68.322 68.868 -0.088 0.000 1.067 47 T HN 0.552 nan 8.240 nan 0.000 0.549 48 T N -0.881 113.669 114.554 -0.006 0.000 3.037 48 T HA 0.344 4.694 4.350 0.001 0.000 0.251 48 T C 0.792 175.512 174.700 0.033 0.000 1.079 48 T CA -0.455 61.661 62.100 0.027 0.000 1.067 48 T CB 0.102 69.020 68.868 0.084 0.000 0.948 48 T HN 0.272 nan 8.240 nan 0.000 0.496 49 R N 2.466 122.982 120.500 0.026 0.000 2.589 49 R HA 0.511 4.852 4.340 0.001 0.000 0.293 49 R C 0.013 176.319 176.300 0.011 0.000 0.963 49 R CA -0.557 55.559 56.100 0.027 0.000 0.905 49 R CB 1.411 31.735 30.300 0.040 0.000 1.144 49 R HN 0.398 nan 8.270 nan 0.000 0.459 50 T N -0.314 114.247 114.554 0.012 0.000 2.855 50 T HA 0.056 4.407 4.350 0.001 0.000 0.314 50 T C -1.428 173.282 174.700 0.016 0.000 1.077 50 T CA -1.240 60.864 62.100 0.008 0.000 1.095 50 T CB 0.580 69.454 68.868 0.011 0.000 0.987 50 T HN 0.362 nan 8.240 nan 0.000 0.546 51 P HA -0.088 nan 4.420 nan 0.000 0.218 51 P C 1.078 178.399 177.300 0.036 0.000 1.148 51 P CA 1.095 64.214 63.100 0.032 0.000 0.822 51 P CB 0.135 31.857 31.700 0.037 0.000 0.784 52 E N 0.037 120.254 120.200 0.027 0.000 2.077 52 E HA -0.140 4.210 4.350 0.001 0.000 0.193 52 E C 2.389 179.002 176.600 0.023 0.000 0.989 52 E CA 1.596 58.011 56.400 0.024 0.000 0.800 52 E CB -0.964 28.746 29.700 0.018 0.000 0.746 52 E HN 0.180 nan 8.360 nan 0.000 0.452 53 S N -0.344 115.369 115.700 0.021 0.000 2.355 53 S HA -0.136 4.334 4.470 0.001 0.000 0.222 53 S C 2.059 176.674 174.600 0.026 0.000 1.031 53 S CA 1.129 59.340 58.200 0.019 0.000 0.993 53 S CB -0.287 62.925 63.200 0.020 0.000 0.859 53 S HN 0.108 nan 8.310 nan 0.000 0.453 54 V N 2.141 122.079 119.914 0.040 0.000 2.287 54 V HA -0.236 3.885 4.120 0.001 0.000 0.248 54 V C 2.729 178.859 176.094 0.061 0.000 1.053 54 V CA 2.442 64.778 62.300 0.060 0.000 1.027 54 V CB -0.955 30.917 31.823 0.081 0.000 0.646 54 V HN 0.629 nan 8.190 nan 0.000 0.447 55 Q N -0.199 119.635 119.800 0.057 0.000 2.061 55 Q HA -0.314 4.026 4.340 0.001 0.000 0.204 55 Q C 2.290 178.313 176.000 0.038 0.000 0.984 55 Q CA 2.355 58.193 55.803 0.058 0.000 0.846 55 Q CB -0.125 28.644 28.738 0.051 0.000 0.902 55 Q HN 0.692 nan 8.270 nan 0.000 0.421 56 E N 0.338 120.549 120.200 0.018 0.000 2.077 56 E HA -0.206 4.144 4.350 0.001 0.000 0.193 56 E C 1.916 178.500 176.600 -0.027 0.000 0.989 56 E CA 1.538 57.936 56.400 -0.004 0.000 0.800 56 E CB -0.339 29.355 29.700 -0.009 0.000 0.746 56 E HN 0.416 nan 8.360 nan 0.000 0.452 57 M N 0.086 119.671 119.600 -0.026 0.000 2.108 57 M HA -0.151 4.329 4.480 0.001 0.000 0.261 57 M C 1.897 178.169 176.300 -0.046 0.000 1.066 57 M CA 1.500 56.761 55.300 -0.065 0.000 1.107 57 M CB -0.394 32.175 32.600 -0.052 0.000 1.356 57 M HN 0.283 nan 8.290 nan 0.000 0.406 58 L N -0.288 120.959 121.223 0.040 0.000 2.141 58 L HA -0.183 4.158 4.340 0.001 0.000 0.209 58 L C 2.542 179.470 176.870 0.096 0.000 1.094 58 L CA 0.857 55.779 54.840 0.138 0.000 0.763 58 L CB -0.518 41.630 42.059 0.147 0.000 0.908 58 L HN 0.329 nan 8.230 nan 0.000 0.437 59 R N -0.181 120.333 120.500 0.022 0.000 2.139 59 R HA -0.149 4.191 4.340 0.001 0.000 0.243 59 R C 2.253 178.512 176.300 -0.068 0.000 1.145 59 R CA 1.263 57.359 56.100 -0.006 0.000 0.976 59 R CB -0.662 29.627 30.300 -0.017 0.000 0.866 59 R HN 0.429 nan 8.270 nan 0.000 0.449 60 G N -0.255 108.431 108.800 -0.189 0.000 2.484 60 G HA2 -0.174 3.786 3.960 0.001 0.000 0.218 60 G HA3 -0.174 3.786 3.960 0.001 0.000 0.218 60 G C 0.615 175.237 174.900 -0.464 0.000 1.130 60 G CA 0.215 45.091 45.100 -0.372 0.000 0.784 60 G HN 0.188 nan 8.290 nan 0.000 0.543 61 F N 0.940 120.870 119.950 -0.034 0.000 2.730 61 F HA 0.297 4.825 4.527 0.001 0.000 0.295 61 F C 0.742 176.554 175.800 0.020 0.000 1.143 61 F CA -1.279 56.721 58.000 -0.000 0.000 1.367 61 F CB -0.337 38.670 39.000 0.012 0.000 0.970 61 F HN 0.035 nan 8.300 nan 0.000 0.514 62 N N -0.022 118.746 118.700 0.113 0.000 2.725 62 N HA -0.165 4.576 4.740 0.001 0.000 0.249 62 N C -0.866 174.702 175.510 0.097 0.000 1.103 62 N CA 0.442 53.544 53.050 0.086 0.000 0.707 62 N CB -1.572 36.964 38.487 0.083 0.000 1.043 62 N HN 0.113 nan 8.380 nan 0.000 0.553 63 V N 0.563 120.545 119.914 0.114 0.000 2.407 63 V HA 0.292 4.412 4.120 0.001 0.000 0.291 63 V C 0.193 176.341 176.094 0.090 0.000 1.018 63 V CA -0.617 61.747 62.300 0.107 0.000 0.842 63 V CB 2.166 34.076 31.823 0.145 0.000 0.996 63 V HN 0.123 nan 8.190 nan 0.000 0.426 64 E N 3.192 123.437 120.200 0.075 0.000 2.073 64 E HA 0.514 4.864 4.350 0.001 0.000 0.269 64 E C -0.545 176.113 176.600 0.098 0.000 0.917 64 E CA 0.009 56.451 56.400 0.070 0.000 0.757 64 E CB 1.461 31.189 29.700 0.048 0.000 1.111 64 E HN 0.640 nan 8.360 nan 0.000 0.410 65 T N 4.890 119.513 114.554 0.115 0.000 2.861 65 T HA 0.563 4.913 4.350 0.001 0.000 0.287 65 T C -2.608 172.152 174.700 0.099 0.000 1.003 65 T CA -2.412 59.784 62.100 0.160 0.000 0.977 65 T CB 1.021 70.035 68.868 0.244 0.000 0.996 65 T HN 0.266 nan 8.240 nan 0.000 0.448 66 P HA 0.080 nan 4.420 nan 0.000 0.266 66 P C 0.878 178.193 177.300 0.026 0.000 1.195 66 P CA -0.376 62.739 63.100 0.026 0.000 0.768 66 P CB 0.455 32.148 31.700 -0.012 0.000 0.838 67 L N 3.702 124.940 121.223 0.026 0.000 2.081 67 L HA -0.236 4.105 4.340 0.001 0.000 0.212 67 L C 1.591 178.481 176.870 0.032 0.000 1.080 67 L CA 2.113 56.973 54.840 0.034 0.000 0.754 67 L CB -1.013 41.063 42.059 0.028 0.000 0.893 67 L HN 0.321 nan 8.230 nan 0.000 0.433 68 E N -1.170 119.036 120.200 0.010 0.000 2.478 68 E HA -0.106 4.244 4.350 0.001 0.000 0.198 68 E C 1.982 178.569 176.600 -0.022 0.000 1.046 68 E CA 1.051 57.452 56.400 0.001 0.000 0.870 68 E CB -0.433 29.254 29.700 -0.021 0.000 0.818 68 E HN 0.718 nan 8.360 nan 0.000 0.527 69 T N -1.937 112.591 114.554 -0.043 0.000 3.085 69 T HA 0.085 4.436 4.350 0.001 0.000 0.263 69 T C 0.769 175.500 174.700 0.052 0.000 1.127 69 T CA 0.094 62.144 62.100 -0.083 0.000 1.103 69 T CB -0.104 68.642 68.868 -0.203 0.000 0.921 69 T HN -0.034 nan 8.240 nan 0.000 0.510 70 I N 1.468 122.096 120.570 0.096 0.000 2.331 70 I HA 0.411 4.582 4.170 0.001 0.000 0.292 70 I C -1.081 175.155 176.117 0.197 0.000 0.998 70 I CA -1.180 60.202 61.300 0.136 0.000 1.267 70 I CB 1.054 39.118 38.000 0.108 0.000 1.386 70 I HN 0.095 nan 8.210 nan 0.000 0.476 71 Y N 6.163 126.481 120.300 0.030 0.000 2.327 71 Y HA 0.396 4.946 4.550 -0.000 0.000 0.325 71 Y C 0.073 175.980 175.900 0.013 0.000 0.999 71 Y CA -0.857 57.252 58.100 0.015 0.000 1.195 71 Y CB 1.517 39.982 38.460 0.008 0.000 1.132 71 Y HN 0.647 nan 8.280 nan 0.000 0.455 72 T N 0.734 115.077 114.554 -0.352 0.000 2.952 72 T HA 0.657 5.008 4.350 0.001 0.000 0.286 72 T C 1.128 175.602 174.700 -0.376 0.000 1.024 72 T CA -0.237 61.708 62.100 -0.258 0.000 1.029 72 T CB 1.759 70.531 68.868 -0.159 0.000 1.094 72 T HN 0.669 nan 8.240 nan 0.000 0.515 73 A N 1.033 123.723 122.820 -0.217 0.000 2.019 73 A HA 0.010 4.331 4.320 0.001 0.000 0.219 73 A C 2.336 179.805 177.584 -0.192 0.000 1.164 73 A CA 2.080 54.005 52.037 -0.187 0.000 0.644 73 A CB -1.697 17.229 19.000 -0.122 0.000 0.805 73 A HN 0.920 nan 8.150 nan 0.000 0.449 74 T N 0.099 114.546 114.554 -0.178 0.000 2.708 74 T HA -0.162 4.188 4.350 0.001 0.000 0.266 74 T C 1.943 176.535 174.700 -0.179 0.000 1.037 74 T CA 1.886 63.896 62.100 -0.151 0.000 1.146 74 T CB -0.315 68.486 68.868 -0.113 0.000 0.865 74 T HN 0.497 nan 8.240 nan 0.000 0.435 75 M N 0.944 120.387 119.600 -0.263 0.000 2.108 75 M HA -0.063 4.417 4.480 0.001 0.000 0.261 75 M C 2.748 178.896 176.300 -0.253 0.000 1.066 75 M CA 1.681 56.816 55.300 -0.275 0.000 1.107 75 M CB -0.427 31.923 32.600 -0.418 0.000 1.356 75 M HN 0.287 nan 8.290 nan 0.000 0.406 76 A N -0.442 122.139 122.820 -0.398 0.000 1.969 76 A HA -0.114 4.207 4.320 0.001 0.000 0.218 76 A C 2.190 179.760 177.584 -0.023 0.000 1.169 76 A CA 1.970 53.940 52.037 -0.112 0.000 0.635 76 A CB -1.024 17.926 19.000 -0.085 0.000 0.810 76 A HN 0.444 nan 8.150 nan 0.000 0.445 77 T N -0.315 114.185 114.554 -0.090 0.000 2.708 77 T HA -0.125 4.225 4.350 0.001 0.000 0.266 77 T C 1.899 176.550 174.700 -0.083 0.000 1.037 77 T CA 1.668 63.722 62.100 -0.077 0.000 1.146 77 T CB -0.411 68.385 68.868 -0.120 0.000 0.865 77 T HN 0.147 nan 8.240 nan 0.000 0.435 78 V N 1.975 121.829 119.914 -0.100 0.000 2.295 78 V HA -0.180 3.940 4.120 0.001 0.000 0.246 78 V C 2.394 178.474 176.094 -0.023 0.000 1.049 78 V CA 1.787 64.028 62.300 -0.098 0.000 1.024 78 V CB -0.593 31.206 31.823 -0.041 0.000 0.648 78 V HN 0.416 nan 8.190 nan 0.000 0.447 79 D N -1.068 119.357 120.400 0.041 0.000 2.104 79 D HA -0.222 4.419 4.640 0.001 0.000 0.194 79 D C 1.933 178.291 176.300 0.096 0.000 0.994 79 D CA 1.694 55.750 54.000 0.094 0.000 0.830 79 D CB -0.331 40.567 40.800 0.164 0.000 0.959 79 D HN 0.579 nan 8.370 nan 0.000 0.452 80 Y N 0.843 121.124 120.300 -0.032 0.000 2.181 80 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 80 Y C 2.392 178.246 175.900 -0.078 0.000 1.146 80 Y CA 1.458 59.536 58.100 -0.036 0.000 1.164 80 Y CB -0.267 38.165 38.460 -0.046 0.000 0.982 80 Y HN -0.108 nan 8.280 nan 0.000 0.515 81 M N 0.108 119.583 119.600 -0.209 0.000 2.108 81 M HA -0.279 4.202 4.480 0.001 0.000 0.261 81 M C 1.895 178.102 176.300 -0.156 0.000 1.066 81 M CA 2.286 57.251 55.300 -0.559 0.000 1.107 81 M CB -0.558 31.432 32.600 -1.017 0.000 1.356 81 M HN 0.350 nan 8.290 nan 0.000 0.406 82 N N 0.098 118.798 118.700 0.001 0.000 2.120 82 N HA -0.172 4.568 4.740 0.001 0.000 0.188 82 N C 1.210 176.739 175.510 0.032 0.000 1.024 82 N CA 1.210 54.319 53.050 0.098 0.000 0.852 82 N CB -0.108 38.433 38.487 0.090 0.000 1.003 82 N HN 0.290 nan 8.380 nan 0.000 0.424 83 D N 0.719 121.101 120.400 -0.031 0.000 2.097 83 D HA -0.104 4.536 4.640 0.001 0.000 0.195 83 D C 1.912 178.163 176.300 -0.082 0.000 0.989 83 D CA 1.045 55.014 54.000 -0.051 0.000 0.827 83 D CB -0.121 40.637 40.800 -0.069 0.000 0.966 83 D HN 0.234 nan 8.370 nan 0.000 0.456 84 M N -0.158 119.338 119.600 -0.172 0.000 2.394 84 M HA -0.062 4.419 4.480 0.001 0.000 0.264 84 M C 0.485 176.802 176.300 0.028 0.000 1.073 84 M CA 0.560 55.780 55.300 -0.133 0.000 1.111 84 M CB -1.086 31.361 32.600 -0.255 0.000 1.401 84 M HN 0.001 nan 8.290 nan 0.000 0.448 85 N N 0.889 119.661 118.700 0.120 0.000 2.754 85 N HA -0.171 4.570 4.740 0.001 0.000 0.248 85 N C 0.239 175.815 175.510 0.110 0.000 1.093 85 N CA 0.424 53.547 53.050 0.121 0.000 0.699 85 N CB -0.425 38.090 38.487 0.046 0.000 1.016 85 N HN 0.217 nan 8.380 nan 0.000 0.552 86 R N -0.113 120.480 120.500 0.155 0.000 2.276 86 R HA 0.389 4.730 4.340 0.001 0.000 0.196 86 R C 1.268 177.556 176.300 -0.020 0.000 0.961 86 R CA 0.926 56.993 56.100 -0.055 0.000 1.024 86 R CB -0.255 29.821 30.300 -0.373 0.000 0.940 86 R HN 0.513 nan 8.270 nan 0.000 0.480 87 G N 0.619 109.518 108.800 0.167 0.000 2.316 87 G HA2 -0.083 3.878 3.960 0.001 0.000 0.468 87 G HA3 -0.083 3.878 3.960 0.001 0.000 0.468 87 G C -0.913 174.160 174.900 0.289 0.000 1.523 87 G CA -0.893 44.291 45.100 0.140 0.000 0.972 87 G HN -0.117 nan 8.290 nan 0.000 0.667 88 K N 1.448 121.905 120.400 0.094 0.000 3.165 88 K HA 0.305 4.625 4.320 0.001 0.000 0.259 88 K C 0.490 177.172 176.600 0.136 0.000 1.282 88 K CA 0.440 56.683 56.287 -0.074 0.000 1.259 88 K CB -0.002 32.328 32.500 -0.284 0.000 1.546 88 K HN 0.896 nan 8.250 nan 0.000 0.384 89 T N -2.568 112.194 114.554 0.346 0.000 2.909 89 T HA 0.822 5.172 4.350 0.001 0.000 0.299 89 T C -0.661 174.265 174.700 0.376 0.000 1.073 89 T CA -1.014 61.258 62.100 0.288 0.000 0.999 89 T CB 2.418 71.380 68.868 0.158 0.000 1.098 89 T HN 0.113 nan 8.240 nan 0.000 0.477 90 A N 1.447 124.437 122.820 0.284 0.000 2.606 90 A HA 0.732 5.053 4.320 0.001 0.000 0.293 90 A C -2.154 175.557 177.584 0.212 0.000 1.082 90 A CA -0.977 51.203 52.037 0.237 0.000 0.685 90 A CB 1.491 20.575 19.000 0.140 0.000 1.284 90 A HN 1.045 nan 8.150 nan 0.000 0.408 91 Y N 1.250 121.588 120.300 0.065 0.000 2.341 91 Y HA 0.619 5.169 4.550 0.001 0.000 0.338 91 Y C -1.094 174.816 175.900 0.018 0.000 0.965 91 Y CA -0.748 57.369 58.100 0.028 0.000 1.108 91 Y CB 1.759 40.219 38.460 0.002 0.000 1.180 91 Y HN 0.544 nan 8.280 nan 0.000 0.458 92 V N 7.907 127.414 119.914 -0.679 0.000 2.540 92 V HA 0.446 4.567 4.120 0.001 0.000 0.302 92 V C -0.329 175.416 176.094 -0.581 0.000 1.035 92 V CA -0.915 61.117 62.300 -0.447 0.000 0.873 92 V CB 1.775 33.450 31.823 -0.246 0.000 0.992 92 V HN 0.674 nan 8.190 nan 0.000 0.428 93 I N 3.932 124.310 120.570 -0.319 0.000 2.339 93 I HA 0.829 5.000 4.170 0.001 0.000 0.290 93 I C 0.664 176.698 176.117 -0.138 0.000 0.994 93 I CA 0.200 61.378 61.300 -0.203 0.000 1.191 93 I CB 1.530 39.475 38.000 -0.092 0.000 1.343 93 I HN 0.872 nan 8.210 nan 0.000 0.458 94 G N 5.235 113.961 108.800 -0.124 0.000 2.317 94 G HA2 0.171 4.131 3.960 0.001 0.000 0.293 94 G HA3 0.171 4.131 3.960 0.001 0.000 0.293 94 G C -1.462 173.388 174.900 -0.084 0.000 1.287 94 G CA -0.674 44.358 45.100 -0.113 0.000 0.850 94 G HN 0.345 nan 8.290 nan 0.000 0.515 95 E N -0.077 120.077 120.200 -0.077 0.000 2.351 95 E HA 0.270 4.621 4.350 0.001 0.000 0.255 95 E C 0.990 177.583 176.600 -0.011 0.000 1.188 95 E CA -0.581 55.809 56.400 -0.017 0.000 0.940 95 E CB 0.918 30.623 29.700 0.008 0.000 1.094 95 E HN 0.490 nan 8.360 nan 0.000 0.474 96 E N 0.687 120.898 120.200 0.018 0.000 2.153 96 E HA -0.116 4.235 4.350 0.001 0.000 0.194 96 E C 1.761 178.362 176.600 0.001 0.000 0.988 96 E CA 1.060 57.466 56.400 0.009 0.000 0.811 96 E CB -0.389 29.325 29.700 0.022 0.000 0.746 96 E HN 0.735 nan 8.360 nan 0.000 0.466 97 G N 1.638 110.442 108.800 0.006 0.000 2.446 97 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 97 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 97 G C 1.626 176.514 174.900 -0.021 0.000 1.168 97 G CA 0.957 46.056 45.100 -0.002 0.000 0.771 97 G HN 0.275 nan 8.290 nan 0.000 0.551 98 L N 0.578 121.779 121.223 -0.037 0.000 2.027 98 L HA 0.111 4.452 4.340 0.001 0.000 0.206 98 L C 2.734 179.571 176.870 -0.055 0.000 1.074 98 L CA 1.999 56.804 54.840 -0.058 0.000 0.745 98 L CB -0.538 41.475 42.059 -0.076 0.000 0.898 98 L HN 0.161 nan 8.230 nan 0.000 0.433 99 K N -0.407 119.963 120.400 -0.050 0.000 2.057 99 K HA -0.230 4.090 4.320 0.001 0.000 0.207 99 K C 2.207 178.797 176.600 -0.017 0.000 1.049 99 K CA 1.748 58.008 56.287 -0.045 0.000 0.931 99 K CB -0.246 32.226 32.500 -0.047 0.000 0.714 99 K HN 0.275 nan 8.250 nan 0.000 0.440 100 K N 0.900 121.294 120.400 -0.009 0.000 2.097 100 K HA -0.111 4.209 4.320 0.001 0.000 0.206 100 K C 2.107 178.712 176.600 0.009 0.000 1.049 100 K CA 1.147 57.436 56.287 0.004 0.000 0.933 100 K CB -0.063 32.441 32.500 0.006 0.000 0.717 100 K HN 0.138 nan 8.250 nan 0.000 0.442 101 A N 1.132 123.950 122.820 -0.003 0.000 1.902 101 A HA -0.115 4.205 4.320 0.001 0.000 0.217 101 A C 2.046 179.642 177.584 0.021 0.000 1.181 101 A CA 1.316 53.352 52.037 -0.000 0.000 0.623 101 A CB -0.463 18.521 19.000 -0.025 0.000 0.818 101 A HN 0.331 nan 8.150 nan 0.000 0.443 102 I N -0.509 120.065 120.570 0.007 0.000 2.286 102 I HA -0.219 3.952 4.170 0.001 0.000 0.245 102 I C 2.917 179.128 176.117 0.157 0.000 1.104 102 I CA 0.944 62.266 61.300 0.037 0.000 1.397 102 I CB -0.221 37.740 38.000 -0.064 0.000 1.072 102 I HN 0.355 nan 8.210 nan 0.000 0.417 103 A N 0.290 123.164 122.820 0.090 0.000 1.930 103 A HA -0.205 4.115 4.320 0.001 0.000 0.217 103 A C 1.890 179.515 177.584 0.069 0.000 1.175 103 A CA 1.742 53.832 52.037 0.088 0.000 0.627 103 A CB -0.496 18.535 19.000 0.050 0.000 0.815 103 A HN 0.305 nan 8.150 nan 0.000 0.443 104 D N 0.231 120.664 120.400 0.055 0.000 2.218 104 D HA -0.033 4.607 4.640 0.001 0.000 0.204 104 D C 1.877 178.204 176.300 0.044 0.000 0.976 104 D CA 1.335 55.359 54.000 0.039 0.000 0.853 104 D CB -0.251 40.566 40.800 0.029 0.000 0.939 104 D HN 0.443 nan 8.370 nan 0.000 0.481 105 A N -0.575 122.300 122.820 0.092 0.000 2.238 105 A HA 0.403 4.723 4.320 0.001 0.000 0.208 105 A C 1.768 179.337 177.584 -0.025 0.000 1.177 105 A CA 1.131 53.231 52.037 0.105 0.000 0.804 105 A CB -0.083 19.068 19.000 0.251 0.000 0.823 105 A HN 0.259 nan 8.150 nan 0.000 0.482 106 G N -2.557 106.217 108.800 -0.043 0.000 2.179 106 G HA2 -0.240 3.720 3.960 0.001 0.000 0.220 106 G HA3 -0.240 3.720 3.960 0.001 0.000 0.220 106 G C -0.108 174.634 174.900 -0.264 0.000 0.990 106 G CA -0.017 44.980 45.100 -0.170 0.000 0.646 106 G HN 0.384 nan 8.290 nan 0.000 0.517 107 Y N 0.671 120.979 120.300 0.013 0.000 2.393 107 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 107 Y C 0.978 176.897 175.900 0.032 0.000 1.029 107 Y CA -0.493 57.626 58.100 0.032 0.000 1.239 107 Y CB 1.277 39.751 38.460 0.023 0.000 1.170 107 Y HN 0.065 nan 8.280 nan 0.000 0.515 108 V N 3.406 123.403 119.914 0.137 0.000 2.617 108 V HA 0.134 4.254 4.120 0.001 0.000 0.298 108 V C 0.129 176.300 176.094 0.128 0.000 1.048 108 V CA -1.338 61.023 62.300 0.102 0.000 0.964 108 V CB 1.639 33.496 31.823 0.056 0.000 1.004 108 V HN 0.706 nan 8.190 nan 0.000 0.466 109 E N 2.648 122.913 120.200 0.107 0.000 2.366 109 E HA 0.062 4.413 4.350 0.001 0.000 0.266 109 E C -0.988 175.688 176.600 0.125 0.000 1.015 109 E CA -0.094 56.383 56.400 0.128 0.000 0.906 109 E CB 0.474 30.245 29.700 0.119 0.000 0.979 109 E HN 0.682 nan 8.360 nan 0.000 0.443 110 D N 3.443 123.933 120.400 0.150 0.000 2.505 110 D HA 0.056 4.697 4.640 0.001 0.000 0.250 110 D C 0.507 176.869 176.300 0.103 0.000 1.164 110 D CA -0.446 53.617 54.000 0.105 0.000 0.870 110 D CB 1.422 42.274 40.800 0.085 0.000 1.160 110 D HN 0.480 nan 8.370 nan 0.000 0.549 111 T N 0.769 115.347 114.554 0.040 0.000 3.113 111 T HA 0.040 4.391 4.350 0.001 0.000 0.256 111 T C 1.299 175.894 174.700 -0.174 0.000 1.131 111 T CA 0.671 62.700 62.100 -0.119 0.000 1.074 111 T CB 0.430 69.212 68.868 -0.144 0.000 0.944 111 T HN 0.326 nan 8.240 nan 0.000 0.516 112 K N 0.919 121.271 120.400 -0.080 0.000 2.312 112 K HA 0.240 4.561 4.320 0.001 0.000 0.206 112 K C 0.198 176.764 176.600 -0.057 0.000 1.121 112 K CA 0.230 56.469 56.287 -0.080 0.000 0.923 112 K CB 0.564 33.031 32.500 -0.055 0.000 1.162 112 K HN 0.251 nan 8.250 nan 0.000 0.478 113 N N 2.123 120.807 118.700 -0.027 0.000 2.599 113 N HA 0.205 4.946 4.740 0.001 0.000 0.309 113 N C -2.762 172.748 175.510 -0.000 0.000 1.743 113 N CA -1.159 51.879 53.050 -0.020 0.000 0.918 113 N CB 1.462 39.937 38.487 -0.019 0.000 1.339 113 N HN 0.172 nan 8.380 nan 0.000 0.493 114 P HA 0.091 nan 4.420 nan 0.000 0.274 114 P C 0.433 177.741 177.300 0.014 0.000 1.231 114 P CA -0.127 63.011 63.100 0.062 0.000 0.790 114 P CB 1.502 33.278 31.700 0.126 0.000 0.951 115 A N 2.045 124.868 122.820 0.004 0.000 1.930 115 A HA -0.068 4.253 4.320 0.001 0.000 0.217 115 A C 0.364 177.710 177.584 -0.397 0.000 1.175 115 A CA 1.399 53.311 52.037 -0.209 0.000 0.627 115 A CB -0.914 17.956 19.000 -0.217 0.000 0.815 115 A HN 0.609 nan 8.150 nan 0.000 0.443 116 Y N -2.227 118.112 120.300 0.064 0.000 2.462 116 Y HA 0.557 5.108 4.550 0.001 0.000 0.346 116 Y C -0.407 175.530 175.900 0.063 0.000 0.976 116 Y CA -1.023 57.103 58.100 0.044 0.000 1.044 116 Y CB 2.041 40.483 38.460 -0.029 0.000 1.230 116 Y HN -0.153 nan 8.280 nan 0.000 0.455 117 V N 3.998 124.058 119.914 0.244 0.000 2.448 117 V HA 0.580 4.701 4.120 0.001 0.000 0.295 117 V C -0.814 175.413 176.094 0.223 0.000 1.025 117 V CA -0.800 61.620 62.300 0.200 0.000 0.859 117 V CB 1.639 33.525 31.823 0.106 0.000 0.988 117 V HN 0.546 nan 8.190 nan 0.000 0.431 118 V N 5.558 125.540 119.914 0.114 0.000 2.531 118 V HA 0.580 4.701 4.120 0.001 0.000 0.301 118 V C -0.557 175.554 176.094 0.028 0.000 1.034 118 V CA -0.590 61.744 62.300 0.055 0.000 0.865 118 V CB 2.147 33.939 31.823 -0.052 0.000 0.995 118 V HN 0.575 nan 8.190 nan 0.000 0.424 119 V N 3.964 123.915 119.914 0.061 0.000 2.482 119 V HA 0.846 4.966 4.120 0.001 0.000 0.295 119 V C 0.502 176.601 176.094 0.007 0.000 1.026 119 V CA -0.037 62.294 62.300 0.051 0.000 0.856 119 V CB 1.454 33.380 31.823 0.172 0.000 1.001 119 V HN 0.984 nan 8.190 nan 0.000 0.424 120 G N 2.784 111.557 108.800 -0.044 0.000 3.108 120 G HA2 0.646 4.606 3.960 0.001 0.000 0.268 120 G HA3 0.646 4.606 3.960 0.001 0.000 0.268 120 G C -1.063 173.765 174.900 -0.120 0.000 1.361 120 G CA -1.051 44.004 45.100 -0.074 0.000 1.047 120 G HN 0.574 nan 8.290 nan 0.000 0.540 121 L N 0.732 121.836 121.223 -0.198 0.000 2.499 121 L HA 0.391 4.732 4.340 0.001 0.000 0.273 121 L C -0.714 175.952 176.870 -0.341 0.000 1.195 121 L CA -0.266 54.377 54.840 -0.327 0.000 0.882 121 L CB 0.808 42.553 42.059 -0.524 0.000 1.133 121 L HN 0.393 nan 8.230 nan 0.000 0.483 122 D N 3.880 124.114 120.400 -0.277 0.000 2.469 122 D HA 0.144 4.785 4.640 0.001 0.000 0.251 122 D C 0.237 176.483 176.300 -0.090 0.000 1.173 122 D CA -0.363 53.540 54.000 -0.163 0.000 0.882 122 D CB 0.407 41.167 40.800 -0.067 0.000 1.129 122 D HN 0.596 nan 8.370 nan 0.000 0.549 123 W N 2.399 123.704 121.300 0.008 0.000 2.538 123 W HA 0.026 4.686 4.660 -0.000 0.000 0.254 123 W C 1.060 177.589 176.519 0.017 0.000 1.249 123 W CA -0.145 57.207 57.345 0.013 0.000 1.253 123 W CB 0.262 29.729 29.460 0.011 0.000 1.130 123 W HN 0.296 nan 8.180 nan 0.000 0.618 124 N N 0.077 118.905 118.700 0.214 0.000 2.497 124 N HA 0.061 4.801 4.740 0.001 0.000 0.284 124 N C -0.414 175.153 175.510 0.095 0.000 1.459 124 N CA -0.041 53.094 53.050 0.143 0.000 0.899 124 N CB 0.817 39.378 38.487 0.124 0.000 1.316 124 N HN -0.172 nan 8.380 nan 0.000 0.500 125 V N 1.892 121.853 119.914 0.079 0.000 2.901 125 V HA 0.104 4.224 4.120 0.001 0.000 0.307 125 V C 0.516 176.653 176.094 0.072 0.000 1.084 125 V CA 0.687 63.020 62.300 0.055 0.000 1.184 125 V CB 0.945 32.786 31.823 0.030 0.000 0.941 125 V HN 0.494 nan 8.190 nan 0.000 0.493 126 T N 2.843 117.440 114.554 0.070 0.000 2.906 126 T HA 0.329 4.680 4.350 0.001 0.000 0.295 126 T C 0.360 175.118 174.700 0.096 0.000 1.075 126 T CA -0.156 62.002 62.100 0.097 0.000 1.005 126 T CB 1.063 69.991 68.868 0.100 0.000 1.136 126 T HN 0.546 nan 8.240 nan 0.000 0.498 127 Y N 1.274 121.594 120.300 0.033 0.000 2.102 127 Y HA -0.235 4.316 4.550 0.001 0.000 0.280 127 Y C 2.169 178.083 175.900 0.022 0.000 1.178 127 Y CA 2.606 60.720 58.100 0.024 0.000 1.146 127 Y CB -0.320 38.151 38.460 0.017 0.000 0.968 127 Y HN 0.911 nan 8.280 nan 0.000 0.504 128 D N -0.618 119.874 120.400 0.153 0.000 2.178 128 D HA -0.162 4.479 4.640 0.001 0.000 0.201 128 D C 1.940 178.232 176.300 -0.013 0.000 0.980 128 D CA 1.508 55.551 54.000 0.072 0.000 0.842 128 D CB -0.046 40.817 40.800 0.105 0.000 0.948 128 D HN 0.347 nan 8.370 nan 0.000 0.472 129 K N -0.442 119.979 120.400 0.034 0.000 2.057 129 K HA -0.062 4.259 4.320 0.001 0.000 0.206 129 K C 2.229 178.850 176.600 0.035 0.000 1.050 129 K CA 0.777 57.132 56.287 0.113 0.000 0.935 129 K CB -0.094 32.477 32.500 0.118 0.000 0.715 129 K HN 0.216 nan 8.250 nan 0.000 0.439 130 L N 0.473 121.640 121.223 -0.093 0.000 2.046 130 L HA -0.177 4.163 4.340 0.001 0.000 0.208 130 L C 2.574 179.279 176.870 -0.276 0.000 1.077 130 L CA 1.143 55.876 54.840 -0.178 0.000 0.747 130 L CB -0.546 41.375 42.059 -0.229 0.000 0.896 130 L HN 0.203 nan 8.230 nan 0.000 0.432 131 A N -0.391 122.188 122.820 -0.402 0.000 1.877 131 A HA -0.199 4.121 4.320 0.001 0.000 0.216 131 A C 2.378 179.824 177.584 -0.229 0.000 1.186 131 A CA 2.312 54.147 52.037 -0.337 0.000 0.620 131 A CB -0.967 17.854 19.000 -0.298 0.000 0.822 131 A HN 0.379 nan 8.150 nan 0.000 0.443 132 T N 0.465 114.880 114.554 -0.230 0.000 2.684 132 T HA -0.103 4.248 4.350 0.001 0.000 0.267 132 T C 2.210 176.673 174.700 -0.395 0.000 1.036 132 T CA 1.855 63.738 62.100 -0.363 0.000 1.148 132 T CB -0.509 68.033 68.868 -0.544 0.000 0.863 132 T HN 0.613 nan 8.240 nan 0.000 0.436 133 A N 1.161 123.842 122.820 -0.231 0.000 1.902 133 A HA -0.116 4.205 4.320 0.001 0.000 0.217 133 A C 2.575 180.024 177.584 -0.224 0.000 1.181 133 A CA 2.072 54.036 52.037 -0.122 0.000 0.623 133 A CB -1.288 17.719 19.000 0.011 0.000 0.818 133 A HN 0.471 nan 8.150 nan 0.000 0.443 134 T N 0.636 115.055 114.554 -0.226 0.000 2.652 134 T HA -0.153 4.198 4.350 0.001 0.000 0.267 134 T C 1.821 176.411 174.700 -0.183 0.000 1.039 134 T CA 1.688 63.657 62.100 -0.218 0.000 1.153 134 T CB -0.440 68.317 68.868 -0.184 0.000 0.863 134 T HN 0.379 nan 8.240 nan 0.000 0.428 135 L N 0.616 121.737 121.223 -0.169 0.000 2.046 135 L HA -0.074 4.267 4.340 0.001 0.000 0.208 135 L C 3.058 179.846 176.870 -0.137 0.000 1.077 135 L CA 1.228 55.986 54.840 -0.136 0.000 0.747 135 L CB -0.689 41.291 42.059 -0.133 0.000 0.896 135 L HN 0.243 nan 8.230 nan 0.000 0.432 136 A N 0.258 122.977 122.820 -0.168 0.000 1.933 136 A HA -0.183 4.138 4.320 0.001 0.000 0.218 136 A C 2.209 179.725 177.584 -0.113 0.000 1.175 136 A CA 1.581 53.538 52.037 -0.133 0.000 0.628 136 A CB -0.651 18.269 19.000 -0.134 0.000 0.814 136 A HN 0.365 nan 8.150 nan 0.000 0.444 137 I N -0.732 119.740 120.570 -0.162 0.000 2.202 137 I HA -0.303 3.868 4.170 0.001 0.000 0.242 137 I C 2.750 178.804 176.117 -0.106 0.000 1.091 137 I CA 1.512 62.712 61.300 -0.167 0.000 1.368 137 I CB -0.505 37.289 38.000 -0.343 0.000 1.058 137 I HN 0.401 nan 8.210 nan 0.000 0.410 138 Q N 0.529 120.264 119.800 -0.108 0.000 2.152 138 Q HA -0.223 4.117 4.340 0.001 0.000 0.206 138 Q C 1.623 177.589 176.000 -0.056 0.000 0.985 138 Q CA 1.468 57.228 55.803 -0.071 0.000 0.863 138 Q CB -0.249 28.447 28.738 -0.070 0.000 0.904 138 Q HN 0.438 nan 8.270 nan 0.000 0.422 139 N N -1.101 117.561 118.700 -0.063 0.000 2.521 139 N HA 0.004 4.744 4.740 0.001 0.000 0.188 139 N C 0.621 176.104 175.510 -0.044 0.000 1.146 139 N CA 1.047 54.066 53.050 -0.051 0.000 0.893 139 N CB 0.878 39.331 38.487 -0.057 0.000 0.975 139 N HN 0.426 nan 8.380 nan 0.000 0.451 140 G N -1.508 107.266 108.800 -0.044 0.000 2.175 140 G HA2 -0.136 3.825 3.960 0.001 0.000 0.182 140 G HA3 -0.136 3.825 3.960 0.001 0.000 0.182 140 G C 0.202 175.077 174.900 -0.041 0.000 1.003 140 G CA -0.055 45.024 45.100 -0.036 0.000 0.666 140 G HN 0.536 nan 8.290 nan 0.000 0.506 141 A N 0.077 122.872 122.820 -0.041 0.000 2.425 141 A HA 0.635 4.956 4.320 0.001 0.000 0.242 141 A C 0.646 178.229 177.584 -0.002 0.000 1.077 141 A CA 0.214 52.226 52.037 -0.040 0.000 0.781 141 A CB 0.523 19.516 19.000 -0.010 0.000 1.020 141 A HN 1.308 nan 8.150 nan 0.000 0.494 142 L N 2.619 123.822 121.223 -0.034 0.000 2.325 142 L HA 0.310 4.651 4.340 0.001 0.000 0.284 142 L C -0.731 176.279 176.870 0.234 0.000 1.089 142 L CA -0.450 54.429 54.840 0.066 0.000 0.836 142 L CB 0.023 42.077 42.059 -0.007 0.000 1.184 142 L HN 0.692 nan 8.230 nan 0.000 0.444 143 F N 7.395 127.359 119.950 0.023 0.000 2.421 143 F HA 0.483 5.011 4.527 0.000 0.000 0.358 143 F C -0.431 175.344 175.800 -0.043 0.000 1.115 143 F CA -1.228 56.766 58.000 -0.010 0.000 1.160 143 F CB 0.397 39.365 39.000 -0.053 0.000 1.123 143 F HN 0.220 nan 8.300 nan 0.000 0.508 144 I N 5.300 125.934 120.570 0.106 0.000 2.465 144 I HA 0.430 4.601 4.170 0.001 0.000 0.291 144 I C 0.332 176.287 176.117 -0.270 0.000 1.014 144 I CA -0.871 60.332 61.300 -0.162 0.000 1.093 144 I CB 1.948 39.949 38.000 0.001 0.000 1.267 144 I HN 0.713 nan 8.210 nan 0.000 0.431 145 G N 2.230 110.709 108.800 -0.535 0.000 2.343 145 G HA2 0.388 4.349 3.960 0.001 0.000 0.319 145 G HA3 0.388 4.349 3.960 0.001 0.000 0.319 145 G C 0.875 175.757 174.900 -0.030 0.000 1.126 145 G CA -0.225 44.680 45.100 -0.324 0.000 0.889 145 G HN 0.726 nan 8.290 nan 0.000 0.457 146 T N -0.329 114.233 114.554 0.013 0.000 2.821 146 T HA -0.046 4.305 4.350 0.001 0.000 0.267 146 T C 0.818 175.532 174.700 0.023 0.000 1.046 146 T CA 1.005 63.095 62.100 -0.016 0.000 1.139 146 T CB -0.271 68.563 68.868 -0.056 0.000 0.871 146 T HN 0.700 nan 8.240 nan 0.000 0.454 147 N N 0.235 118.986 118.700 0.085 0.000 2.504 147 N HA 0.219 4.960 4.740 0.001 0.000 0.268 147 N C -3.240 172.165 175.510 -0.175 0.000 1.184 147 N CA -1.663 51.362 53.050 -0.041 0.000 0.875 147 N CB 1.803 40.224 38.487 -0.109 0.000 1.630 147 N HN -0.028 nan 8.380 nan 0.000 0.486 148 P HA 0.130 nan 4.420 nan 0.000 0.261 148 P C -0.803 176.180 177.300 -0.527 0.000 1.268 148 P CA 0.159 62.618 63.100 -1.068 0.000 0.833 148 P CB 0.097 31.021 31.700 -1.294 0.000 1.231 149 D N 0.635 120.833 120.400 -0.338 0.000 2.520 149 D HA -0.016 4.624 4.640 0.001 0.000 0.243 149 D C 1.522 177.706 176.300 -0.192 0.000 1.160 149 D CA 0.360 54.207 54.000 -0.256 0.000 0.877 149 D CB 0.639 41.300 40.800 -0.233 0.000 1.150 149 D HN 0.051 nan 8.370 nan 0.000 0.494 150 L N 1.705 122.836 121.223 -0.153 0.000 2.217 150 L HA -0.006 4.334 4.340 0.001 0.000 0.211 150 L C 0.368 177.205 176.870 -0.055 0.000 1.107 150 L CA 0.926 55.714 54.840 -0.085 0.000 0.783 150 L CB -0.304 41.724 42.059 -0.050 0.000 0.919 150 L HN 0.365 nan 8.230 nan 0.000 0.442 151 N N -1.193 117.464 118.700 -0.071 0.000 2.455 151 N HA 0.568 5.308 4.740 0.001 0.000 0.278 151 N C -1.351 174.123 175.510 -0.060 0.000 1.291 151 N CA -0.557 52.475 53.050 -0.030 0.000 0.780 151 N CB 2.832 41.338 38.487 0.032 0.000 1.520 151 N HN -0.098 nan 8.380 nan 0.000 0.486 152 I N 0.819 121.391 120.570 0.004 0.000 2.499 152 I HA 0.517 4.688 4.170 0.001 0.000 0.288 152 I C -2.755 173.433 176.117 0.118 0.000 1.048 152 I CA -2.349 58.969 61.300 0.031 0.000 1.062 152 I CB 2.273 40.292 38.000 0.031 0.000 1.238 152 I HN 0.357 nan 8.210 nan 0.000 0.426 153 P HA 0.299 nan 4.420 nan 0.000 0.276 153 P C -1.097 176.291 177.300 0.147 0.000 1.230 153 P CA -0.083 63.101 63.100 0.140 0.000 0.776 153 P CB 1.085 32.874 31.700 0.149 0.000 0.888 154 T N -1.879 112.749 114.554 0.123 0.000 2.838 154 T HA 0.321 4.671 4.350 0.001 0.000 0.292 154 T C 0.898 175.629 174.700 0.051 0.000 1.113 154 T CA -0.684 61.466 62.100 0.085 0.000 1.008 154 T CB 1.203 70.108 68.868 0.062 0.000 1.259 154 T HN 0.236 nan 8.240 nan 0.000 0.520 155 E N -0.164 120.047 120.200 0.018 0.000 2.153 155 E HA -0.116 4.234 4.350 0.001 0.000 0.194 155 E C 2.182 178.789 176.600 0.012 0.000 0.988 155 E CA 0.817 57.224 56.400 0.012 0.000 0.811 155 E CB -0.032 29.665 29.700 -0.005 0.000 0.746 155 E HN 0.460 nan 8.360 nan 0.000 0.466 156 R N -0.322 120.183 120.500 0.008 0.000 2.148 156 R HA -0.020 4.320 4.340 0.001 0.000 0.227 156 R C 0.936 177.257 176.300 0.034 0.000 1.103 156 R CA 0.800 56.910 56.100 0.016 0.000 0.983 156 R CB 0.281 30.588 30.300 0.011 0.000 0.874 156 R HN 0.179 nan 8.270 nan 0.000 0.451 157 G N -0.632 108.199 108.800 0.051 0.000 2.325 157 G HA2 -0.066 3.895 3.960 0.001 0.000 0.285 157 G HA3 -0.066 3.895 3.960 0.001 0.000 0.285 157 G C -1.506 173.447 174.900 0.088 0.000 1.303 157 G CA -1.008 44.129 45.100 0.061 0.000 0.970 157 G HN 0.023 nan 8.290 nan 0.000 0.490 158 L N 1.690 122.969 121.223 0.092 0.000 2.356 158 L HA 0.411 4.752 4.340 0.001 0.000 0.282 158 L C 0.590 177.522 176.870 0.103 0.000 1.132 158 L CA -0.333 54.575 54.840 0.112 0.000 0.923 158 L CB -0.086 42.047 42.059 0.123 0.000 1.278 158 L HN 0.304 nan 8.230 nan 0.000 0.436 159 L N 4.334 125.633 121.223 0.125 0.000 2.454 159 L HA 0.463 4.803 4.340 0.001 0.000 0.256 159 L C -2.058 174.869 176.870 0.094 0.000 1.136 159 L CA -2.144 52.776 54.840 0.134 0.000 0.804 159 L CB 0.509 42.702 42.059 0.222 0.000 1.181 159 L HN 0.266 nan 8.230 nan 0.000 0.469 160 P HA 0.053 nan 4.420 nan 0.000 0.267 160 P C -0.309 176.975 177.300 -0.027 0.000 1.205 160 P CA 0.094 63.211 63.100 0.029 0.000 0.765 160 P CB 0.648 32.369 31.700 0.035 0.000 0.828 161 G N 1.692 110.458 108.800 -0.057 0.000 2.557 161 G HA2 0.425 4.386 3.960 0.001 0.000 0.302 161 G HA3 0.425 4.386 3.960 0.001 0.000 0.302 161 G C 1.058 175.891 174.900 -0.112 0.000 1.311 161 G CA -0.142 44.885 45.100 -0.122 0.000 1.030 161 G HN 0.416 nan 8.290 nan 0.000 0.509 162 A N -0.682 122.057 122.820 -0.134 0.000 1.948 162 A HA -0.005 4.315 4.320 0.001 0.000 0.220 162 A C 2.545 180.140 177.584 0.020 0.000 1.177 162 A CA 2.576 54.571 52.037 -0.071 0.000 0.636 162 A CB -1.113 17.846 19.000 -0.068 0.000 0.815 162 A HN 1.148 nan 8.150 nan 0.000 0.449 163 G N -1.294 107.490 108.800 -0.026 0.000 2.432 163 G HA2 -0.086 3.874 3.960 0.001 0.000 0.219 163 G HA3 -0.086 3.874 3.960 0.001 0.000 0.219 163 G C 1.752 176.694 174.900 0.070 0.000 1.135 163 G CA 1.250 46.355 45.100 0.008 0.000 0.767 163 G HN 0.502 nan 8.290 nan 0.000 0.550 164 S N 0.119 115.833 115.700 0.024 0.000 2.395 164 S HA 0.009 4.479 4.470 0.001 0.000 0.225 164 S C 2.223 176.858 174.600 0.059 0.000 1.027 164 S CA 0.464 58.687 58.200 0.038 0.000 0.965 164 S CB -0.112 63.100 63.200 0.019 0.000 0.812 164 S HN 0.183 nan 8.310 nan 0.000 0.482 165 L N 2.662 123.913 121.223 0.047 0.000 2.046 165 L HA -0.042 4.298 4.340 0.001 0.000 0.208 165 L C 2.153 179.087 176.870 0.106 0.000 1.077 165 L CA 1.372 56.244 54.840 0.054 0.000 0.747 165 L CB -0.904 41.168 42.059 0.022 0.000 0.896 165 L HN 0.274 nan 8.230 nan 0.000 0.432 166 N N -0.270 118.525 118.700 0.158 0.000 2.104 166 N HA -0.191 4.549 4.740 0.001 0.000 0.190 166 N C 1.831 177.473 175.510 0.220 0.000 1.024 166 N CA 1.525 54.718 53.050 0.238 0.000 0.853 166 N CB -0.123 38.493 38.487 0.216 0.000 1.008 166 N HN 0.385 nan 8.380 nan 0.000 0.424 167 A N 1.643 124.567 122.820 0.173 0.000 1.940 167 A HA -0.124 4.197 4.320 0.001 0.000 0.219 167 A C 2.325 179.971 177.584 0.105 0.000 1.176 167 A CA 0.918 53.035 52.037 0.134 0.000 0.631 167 A CB -0.724 18.335 19.000 0.099 0.000 0.814 167 A HN 0.316 nan 8.150 nan 0.000 0.446 168 L N -0.702 120.573 121.223 0.087 0.000 2.046 168 L HA -0.129 4.211 4.340 0.001 0.000 0.208 168 L C 2.357 179.252 176.870 0.042 0.000 1.077 168 L CA 1.436 56.309 54.840 0.055 0.000 0.747 168 L CB -0.186 41.895 42.059 0.036 0.000 0.896 168 L HN 0.423 nan 8.230 nan 0.000 0.432 169 L N -0.527 120.732 121.223 0.060 0.000 2.109 169 L HA -0.182 4.158 4.340 0.001 0.000 0.207 169 L C 2.531 179.436 176.870 0.059 0.000 1.086 169 L CA 1.310 56.142 54.840 -0.013 0.000 0.760 169 L CB -0.571 41.423 42.059 -0.108 0.000 0.910 169 L HN 0.379 nan 8.230 nan 0.000 0.437 170 E N 0.732 121.052 120.200 0.201 0.000 2.085 170 E HA -0.260 4.090 4.350 0.001 0.000 0.194 170 E C 2.224 178.880 176.600 0.093 0.000 0.994 170 E CA 1.302 57.817 56.400 0.191 0.000 0.801 170 E CB 0.018 29.815 29.700 0.162 0.000 0.743 170 E HN 0.448 nan 8.360 nan 0.000 0.453 171 A N 1.041 123.904 122.820 0.071 0.000 1.902 171 A HA -0.075 4.245 4.320 0.001 0.000 0.217 171 A C 2.352 179.952 177.584 0.027 0.000 1.181 171 A CA 1.782 53.847 52.037 0.047 0.000 0.623 171 A CB -0.677 18.350 19.000 0.045 0.000 0.818 171 A HN 0.412 nan 8.150 nan 0.000 0.443 172 A N -0.948 121.878 122.820 0.010 0.000 2.067 172 A HA 0.085 4.405 4.320 0.001 0.000 0.217 172 A C 2.153 179.721 177.584 -0.027 0.000 1.156 172 A CA 2.099 54.128 52.037 -0.014 0.000 0.683 172 A CB -0.623 18.352 19.000 -0.043 0.000 0.808 172 A HN 0.762 nan 8.150 nan 0.000 0.455 173 T N -6.457 108.083 114.554 -0.023 0.000 2.959 173 T HA 0.182 4.532 4.350 0.001 0.000 0.254 173 T C 0.885 175.590 174.700 0.008 0.000 1.003 173 T CA 0.322 62.404 62.100 -0.031 0.000 0.950 173 T CB 0.173 68.994 68.868 -0.078 0.000 1.090 173 T HN 0.319 nan 8.240 nan 0.000 0.503 174 R N 0.530 121.049 120.500 0.031 0.000 3.953 174 R HA -0.096 4.244 4.340 0.001 0.000 0.340 174 R C -0.680 175.655 176.300 0.058 0.000 1.195 174 R CA 0.475 56.600 56.100 0.041 0.000 0.929 174 R CB -2.492 27.823 30.300 0.025 0.000 1.402 174 R HN 0.466 nan 8.270 nan 0.000 0.540 175 I N 1.759 122.387 120.570 0.096 0.000 2.339 175 I HA 0.227 4.398 4.170 0.001 0.000 0.290 175 I C 0.853 177.081 176.117 0.185 0.000 0.994 175 I CA -0.678 60.707 61.300 0.141 0.000 1.191 175 I CB 1.450 39.563 38.000 0.189 0.000 1.343 175 I HN -0.168 nan 8.210 nan 0.000 0.458 176 K N 7.428 127.860 120.400 0.053 0.000 2.276 176 K HA 0.333 4.654 4.320 0.001 0.000 0.283 176 K C -2.235 174.167 176.600 -0.331 0.000 1.044 176 K CA -1.360 54.879 56.287 -0.081 0.000 0.944 176 K CB 0.530 32.995 32.500 -0.058 0.000 1.012 176 K HN 0.349 nan 8.250 nan 0.000 0.472 177 P HA 0.028 nan 4.420 nan 0.000 0.274 177 P C -0.383 176.424 177.300 -0.822 0.000 1.231 177 P CA -0.444 61.837 63.100 -1.364 0.000 0.790 177 P CB 0.605 31.037 31.700 -2.113 0.000 0.951 178 V N 3.223 122.789 119.914 -0.580 0.000 2.405 178 V HA 0.070 4.191 4.120 0.001 0.000 0.264 178 V C 0.316 176.134 176.094 -0.461 0.000 1.048 178 V CA 0.212 62.283 62.300 -0.382 0.000 0.966 178 V CB -1.268 30.412 31.823 -0.239 0.000 1.015 178 V HN 0.320 nan 8.190 nan 0.000 0.477 179 F N 5.165 124.954 119.950 -0.269 0.000 2.411 179 F HA 0.424 4.951 4.527 0.000 0.000 0.350 179 F C 1.129 176.778 175.800 -0.251 0.000 1.114 179 F CA -0.684 57.169 58.000 -0.246 0.000 1.135 179 F CB 1.267 40.149 39.000 -0.197 0.000 1.120 179 F HN 0.287 nan 8.300 nan 0.000 0.495 180 I N 1.774 122.327 120.570 -0.029 0.000 2.494 180 I HA 0.064 4.234 4.170 0.001 0.000 0.250 180 I C 1.672 177.746 176.117 -0.071 0.000 1.112 180 I CA 0.608 61.831 61.300 -0.128 0.000 1.438 180 I CB -1.269 36.644 38.000 -0.145 0.000 1.111 180 I HN 0.542 nan 8.210 nan 0.000 0.431 181 G N 1.116 109.885 108.800 -0.051 0.000 2.651 181 G HA2 0.120 4.080 3.960 0.001 0.000 0.260 181 G HA3 0.120 4.080 3.960 0.001 0.000 0.260 181 G C 0.002 174.845 174.900 -0.096 0.000 1.216 181 G CA -0.447 44.606 45.100 -0.078 0.000 0.913 181 G HN 0.203 nan 8.290 nan 0.000 0.535 182 K N 0.978 121.318 120.400 -0.099 0.000 2.485 182 K HA 0.077 4.397 4.320 0.001 0.000 0.277 182 K C -1.678 174.827 176.600 -0.159 0.000 0.990 182 K CA -0.732 55.488 56.287 -0.111 0.000 0.994 182 K CB 1.016 33.452 32.500 -0.106 0.000 0.906 182 K HN 0.260 nan 8.250 nan 0.000 0.488 183 P HA 0.010 nan 4.420 nan 0.000 0.258 183 P C -0.792 176.448 177.300 -0.100 0.000 1.416 183 P CA 0.039 63.062 63.100 -0.129 0.000 0.927 183 P CB 0.263 31.874 31.700 -0.149 0.000 1.444 184 N N 0.353 118.998 118.700 -0.092 0.000 2.399 184 N HA 0.138 4.878 4.740 0.001 0.000 0.250 184 N C 1.493 176.973 175.510 -0.052 0.000 1.272 184 N CA 0.070 53.081 53.050 -0.065 0.000 0.928 184 N CB 1.017 39.475 38.487 -0.049 0.000 1.158 184 N HN -0.066 nan 8.380 nan 0.000 0.463 185 A N 1.326 124.120 122.820 -0.043 0.000 1.930 185 A HA -0.085 4.235 4.320 0.001 0.000 0.217 185 A C 2.152 179.724 177.584 -0.020 0.000 1.175 185 A CA 1.072 53.091 52.037 -0.030 0.000 0.627 185 A CB -0.497 18.490 19.000 -0.021 0.000 0.815 185 A HN 0.694 nan 8.150 nan 0.000 0.443 186 I N -0.550 119.996 120.570 -0.040 0.000 2.142 186 I HA -0.246 3.925 4.170 0.001 0.000 0.240 186 I C 2.387 178.527 176.117 0.039 0.000 1.078 186 I CA 1.581 62.868 61.300 -0.021 0.000 1.343 186 I CB -0.199 37.723 38.000 -0.130 0.000 1.046 186 I HN 0.408 nan 8.210 nan 0.000 0.405 187 I N 0.134 120.725 120.570 0.034 0.000 2.394 187 I HA -0.288 3.882 4.170 0.001 0.000 0.251 187 I C 2.386 178.573 176.117 0.116 0.000 1.136 187 I CA 1.180 62.557 61.300 0.129 0.000 1.425 187 I CB 0.102 38.141 38.000 0.066 0.000 1.079 187 I HN 0.193 nan 8.210 nan 0.000 0.425 188 M N 0.312 119.934 119.600 0.037 0.000 2.156 188 M HA -0.144 4.336 4.480 0.001 0.000 0.264 188 M C 1.959 178.253 176.300 -0.009 0.000 1.067 188 M CA 1.446 56.751 55.300 0.008 0.000 1.131 188 M CB -1.770 30.820 32.600 -0.016 0.000 1.368 188 M HN 0.266 nan 8.290 nan 0.000 0.416 189 N N 0.936 119.633 118.700 -0.004 0.000 2.120 189 N HA -0.131 4.609 4.740 0.001 0.000 0.188 189 N C 1.642 177.128 175.510 -0.040 0.000 1.024 189 N CA 1.197 54.239 53.050 -0.015 0.000 0.852 189 N CB -0.310 38.181 38.487 0.006 0.000 1.003 189 N HN 0.441 nan 8.380 nan 0.000 0.424 190 K N 0.592 120.975 120.400 -0.029 0.000 2.097 190 K HA 0.086 4.406 4.320 0.001 0.000 0.205 190 K C 2.025 178.402 176.600 -0.370 0.000 1.050 190 K CA 0.997 57.208 56.287 -0.126 0.000 0.938 190 K CB -0.051 32.464 32.500 0.025 0.000 0.718 190 K HN 0.119 nan 8.250 nan 0.000 0.442 191 A N 1.448 124.088 122.820 -0.301 0.000 1.930 191 A HA -0.087 4.233 4.320 0.001 0.000 0.217 191 A C 2.103 179.576 177.584 -0.185 0.000 1.175 191 A CA 1.032 52.877 52.037 -0.320 0.000 0.627 191 A CB -0.528 18.430 19.000 -0.070 0.000 0.815 191 A HN 0.137 nan 8.150 nan 0.000 0.443 192 L N -0.731 120.423 121.223 -0.114 0.000 2.083 192 L HA -0.208 4.132 4.340 0.001 0.000 0.209 192 L C 2.661 179.478 176.870 -0.088 0.000 1.083 192 L CA 1.791 56.584 54.840 -0.079 0.000 0.752 192 L CB -0.391 41.635 42.059 -0.056 0.000 0.899 192 L HN 0.602 nan 8.230 nan 0.000 0.433 193 E N 0.729 120.866 120.200 -0.106 0.000 2.058 193 E HA -0.247 4.103 4.350 0.001 0.000 0.194 193 E C 2.254 178.789 176.600 -0.109 0.000 0.997 193 E CA 1.449 57.792 56.400 -0.094 0.000 0.801 193 E CB -0.038 29.607 29.700 -0.090 0.000 0.746 193 E HN 0.491 nan 8.360 nan 0.000 0.450 194 I N 0.638 121.108 120.570 -0.167 0.000 2.315 194 I HA -0.228 3.943 4.170 0.001 0.000 0.248 194 I C 2.519 178.569 176.117 -0.112 0.000 1.117 194 I CA 0.318 61.524 61.300 -0.157 0.000 1.404 194 I CB -0.188 37.670 38.000 -0.236 0.000 1.071 194 I HN 0.209 nan 8.210 nan 0.000 0.419 195 L N 1.500 122.660 121.223 -0.104 0.000 2.079 195 L HA -0.201 4.139 4.340 0.001 0.000 0.210 195 L C 1.089 177.933 176.870 -0.043 0.000 1.081 195 L CA 1.665 56.468 54.840 -0.062 0.000 0.752 195 L CB -0.686 41.351 42.059 -0.037 0.000 0.896 195 L HN 0.453 nan 8.230 nan 0.000 0.433 196 N N -0.725 117.948 118.700 -0.046 0.000 2.758 196 N HA -0.197 4.544 4.740 0.001 0.000 0.248 196 N C -1.066 174.435 175.510 -0.016 0.000 1.076 196 N CA 0.748 53.779 53.050 -0.032 0.000 0.696 196 N CB -1.111 37.358 38.487 -0.031 0.000 0.979 196 N HN 0.295 nan 8.380 nan 0.000 0.550 197 I N 0.181 120.743 120.570 -0.013 0.000 2.545 197 I HA 0.426 4.596 4.170 0.001 0.000 0.292 197 I C -1.859 174.250 176.117 -0.014 0.000 1.040 197 I CA -1.847 59.453 61.300 -0.000 0.000 1.068 197 I CB 1.653 39.666 38.000 0.022 0.000 1.251 197 I HN -0.094 nan 8.210 nan 0.000 0.424 198 P HA 0.163 nan 4.420 nan 0.000 0.267 198 P C 0.847 178.119 177.300 -0.046 0.000 1.200 198 P CA -0.134 62.947 63.100 -0.031 0.000 0.772 198 P CB 0.827 32.508 31.700 -0.032 0.000 0.855 199 R N 3.118 123.582 120.500 -0.059 0.000 2.117 199 R HA -0.210 4.130 4.340 0.001 0.000 0.243 199 R C 1.312 177.540 176.300 -0.120 0.000 1.143 199 R CA 2.018 58.073 56.100 -0.074 0.000 0.968 199 R CB -0.362 29.899 30.300 -0.065 0.000 0.863 199 R HN 0.565 nan 8.270 nan 0.000 0.444 200 N N -0.054 118.541 118.700 -0.176 0.000 2.449 200 N HA -0.102 4.639 4.740 0.001 0.000 0.191 200 N C 0.391 175.725 175.510 -0.294 0.000 1.161 200 N CA 0.672 53.489 53.050 -0.389 0.000 0.863 200 N CB 0.272 38.488 38.487 -0.451 0.000 0.980 200 N HN 0.420 nan 8.380 nan 0.000 0.458 201 Q N -0.959 118.797 119.800 -0.074 0.000 2.171 201 Q HA 0.425 4.765 4.340 0.001 0.000 0.218 201 Q C -0.380 175.721 176.000 0.168 0.000 0.822 201 Q CA -0.310 55.538 55.803 0.075 0.000 0.987 201 Q CB 1.137 29.900 28.738 0.041 0.000 1.144 201 Q HN 0.415 nan 8.270 nan 0.000 0.494 202 A N 0.582 123.430 122.820 0.046 0.000 2.311 202 A HA 0.734 5.054 4.320 0.001 0.000 0.334 202 A C -1.069 176.330 177.584 -0.309 0.000 1.139 202 A CA -0.523 51.452 52.037 -0.102 0.000 0.830 202 A CB 1.745 20.692 19.000 -0.089 0.000 1.234 202 A HN 0.071 nan 8.150 nan 0.000 0.483 203 V N 2.164 121.739 119.914 -0.565 0.000 2.789 203 V HA 0.692 4.812 4.120 0.001 0.000 0.311 203 V C -0.927 174.971 176.094 -0.328 0.000 1.073 203 V CA -0.701 61.234 62.300 -0.609 0.000 0.921 203 V CB 1.903 33.065 31.823 -1.103 0.000 1.009 203 V HN 1.074 nan 8.190 nan 0.000 0.426 204 M N 7.122 126.602 119.600 -0.201 0.000 2.157 204 M HA 0.672 5.152 4.480 0.001 0.000 0.354 204 M C -1.480 174.740 176.300 -0.134 0.000 1.170 204 M CA 0.140 55.369 55.300 -0.118 0.000 1.060 204 M CB 1.300 33.846 32.600 -0.089 0.000 1.615 204 M HN 0.404 nan 8.290 nan 0.000 0.460 205 V N 5.248 125.092 119.914 -0.116 0.000 2.448 205 V HA 1.002 5.123 4.120 0.001 0.000 0.295 205 V C 0.300 176.294 176.094 -0.168 0.000 1.025 205 V CA -0.217 61.967 62.300 -0.194 0.000 0.859 205 V CB 0.995 32.678 31.823 -0.233 0.000 0.988 205 V HN 1.030 nan 8.190 nan 0.000 0.431 206 G N 2.804 111.501 108.800 -0.170 0.000 2.495 206 G HA2 0.429 4.389 3.960 0.001 0.000 0.294 206 G HA3 0.429 4.389 3.960 0.001 0.000 0.294 206 G C -0.411 174.425 174.900 -0.107 0.000 1.397 206 G CA 0.161 45.178 45.100 -0.138 0.000 0.790 206 G HN 0.570 nan 8.290 nan 0.000 0.486 207 D N -1.291 119.060 120.400 -0.082 0.000 2.379 207 D HA 0.029 4.669 4.640 0.001 0.000 0.208 207 D C -0.002 176.333 176.300 0.058 0.000 1.065 207 D CA -0.098 53.884 54.000 -0.030 0.000 0.848 207 D CB 0.603 41.376 40.800 -0.045 0.000 0.949 207 D HN 0.159 nan 8.370 nan 0.000 0.509 208 N N 0.378 119.109 118.700 0.051 0.000 2.479 208 N HA 0.008 4.748 4.740 0.001 0.000 0.261 208 N C -0.089 175.492 175.510 0.118 0.000 0.979 208 N CA -0.571 52.554 53.050 0.125 0.000 0.930 208 N CB 1.019 39.489 38.487 -0.027 0.000 1.172 208 N HN -0.100 nan 8.380 nan 0.000 0.499 209 Y N 4.301 124.648 120.300 0.078 0.000 2.128 209 Y HA -0.073 4.478 4.550 0.001 0.000 0.284 209 Y C 1.662 177.566 175.900 0.005 0.000 1.154 209 Y CA 1.739 59.858 58.100 0.031 0.000 1.149 209 Y CB 0.058 38.542 38.460 0.039 0.000 0.976 209 Y HN 0.624 nan 8.280 nan 0.000 0.505 210 L N -0.601 120.652 121.223 0.049 0.000 2.201 210 L HA -0.151 4.189 4.340 0.001 0.000 0.212 210 L C 2.351 179.118 176.870 -0.171 0.000 1.105 210 L CA 1.713 56.503 54.840 -0.084 0.000 0.775 210 L CB -0.780 41.293 42.059 0.024 0.000 0.913 210 L HN 0.424 nan 8.230 nan 0.000 0.440 211 T N -5.206 109.252 114.554 -0.159 0.000 2.988 211 T HA -0.002 4.348 4.350 0.001 0.000 0.240 211 T C 1.477 176.082 174.700 -0.159 0.000 1.014 211 T CA 0.364 62.360 62.100 -0.173 0.000 1.155 211 T CB -0.129 68.629 68.868 -0.184 0.000 0.872 211 T HN 0.062 nan 8.240 nan 0.000 0.440 212 D N 1.522 121.840 120.400 -0.138 0.000 2.120 212 D HA 0.074 4.714 4.640 0.001 0.000 0.202 212 D C 2.206 178.420 176.300 -0.143 0.000 0.972 212 D CA 0.725 54.653 54.000 -0.120 0.000 0.837 212 D CB -0.025 40.719 40.800 -0.094 0.000 0.989 212 D HN 0.288 nan 8.370 nan 0.000 0.469 213 I N 0.980 121.437 120.570 -0.189 0.000 2.333 213 I HA -0.098 4.072 4.170 0.001 0.000 0.246 213 I C 2.276 178.200 176.117 -0.321 0.000 1.106 213 I CA 0.662 61.825 61.300 -0.228 0.000 1.411 213 I CB -0.817 37.067 38.000 -0.193 0.000 1.082 213 I HN -0.003 nan 8.210 nan 0.000 0.420 214 M N 0.911 120.239 119.600 -0.455 0.000 2.279 214 M HA -0.105 4.375 4.480 0.001 0.000 0.264 214 M C 2.492 178.676 176.300 -0.193 0.000 1.062 214 M CA 1.415 56.513 55.300 -0.335 0.000 1.099 214 M CB -1.430 30.970 32.600 -0.333 0.000 1.394 214 M HN 0.248 nan 8.290 nan 0.000 0.426 215 A N 0.382 123.101 122.820 -0.168 0.000 1.908 215 A HA -0.076 4.245 4.320 0.001 0.000 0.218 215 A C 2.461 179.990 177.584 -0.091 0.000 1.181 215 A CA 2.150 54.118 52.037 -0.114 0.000 0.627 215 A CB -1.388 17.552 19.000 -0.099 0.000 0.818 215 A HN 0.509 nan 8.150 nan 0.000 0.445 216 G N -0.411 108.332 108.800 -0.095 0.000 2.394 216 G HA2 -0.076 3.885 3.960 0.001 0.000 0.215 216 G HA3 -0.076 3.885 3.960 0.001 0.000 0.215 216 G C 1.532 176.402 174.900 -0.050 0.000 1.165 216 G CA 0.943 46.005 45.100 -0.065 0.000 0.784 216 G HN 0.457 nan 8.290 nan 0.000 0.535 217 I N 1.191 121.719 120.570 -0.070 0.000 2.179 217 I HA -0.163 4.008 4.170 0.001 0.000 0.242 217 I C 2.321 178.415 176.117 -0.038 0.000 1.088 217 I CA 0.913 62.185 61.300 -0.045 0.000 1.357 217 I CB -0.118 37.842 38.000 -0.065 0.000 1.051 217 I HN 0.051 nan 8.210 nan 0.000 0.409 218 N N 0.624 119.289 118.700 -0.059 0.000 2.354 218 N HA -0.076 4.665 4.740 0.001 0.000 0.179 218 N C 1.054 176.545 175.510 -0.033 0.000 1.021 218 N CA 0.894 53.917 53.050 -0.045 0.000 0.887 218 N CB -0.272 38.179 38.487 -0.059 0.000 0.974 218 N HN 0.394 nan 8.380 nan 0.000 0.437 219 N N 0.727 119.405 118.700 -0.036 0.000 2.203 219 N HA -0.032 4.708 4.740 0.001 0.000 0.207 219 N C -0.717 174.780 175.510 -0.021 0.000 1.130 219 N CA 0.072 53.105 53.050 -0.028 0.000 0.861 219 N CB 0.616 39.083 38.487 -0.035 0.000 1.005 219 N HN 0.012 nan 8.380 nan 0.000 0.507 220 D N 1.077 121.470 120.400 -0.012 0.000 2.760 220 D HA -0.164 4.477 4.640 0.001 0.000 0.244 220 D C -0.985 175.311 176.300 -0.007 0.000 1.123 220 D CA 0.591 54.593 54.000 0.004 0.000 0.719 220 D CB -1.332 39.472 40.800 0.008 0.000 1.045 220 D HN 0.344 nan 8.370 nan 0.000 0.426 221 I N 0.868 121.433 120.570 -0.008 0.000 2.533 221 I HA 0.248 4.418 4.170 0.001 0.000 0.290 221 I C 0.460 176.584 176.117 0.011 0.000 1.056 221 I CA -1.132 60.156 61.300 -0.021 0.000 1.057 221 I CB 1.723 39.692 38.000 -0.051 0.000 1.240 221 I HN -0.164 nan 8.210 nan 0.000 0.423 222 D N 3.487 123.922 120.400 0.059 0.000 2.390 222 D HA 0.251 4.892 4.640 0.001 0.000 0.236 222 D C 0.041 176.356 176.300 0.024 0.000 1.189 222 D CA 0.596 54.668 54.000 0.119 0.000 0.887 222 D CB 0.814 41.794 40.800 0.301 0.000 1.198 222 D HN 0.621 nan 8.370 nan 0.000 0.444 223 T N -1.412 113.195 114.554 0.088 0.000 2.893 223 T HA 0.577 4.927 4.350 0.001 0.000 0.293 223 T C -0.418 174.368 174.700 0.143 0.000 1.027 223 T CA -1.007 61.119 62.100 0.043 0.000 0.988 223 T CB 1.072 69.951 68.868 0.018 0.000 1.043 223 T HN 0.291 nan 8.240 nan 0.000 0.461 224 L N 3.578 124.804 121.223 0.005 0.000 2.342 224 L HA 0.649 4.989 4.340 0.001 0.000 0.276 224 L C -1.366 175.464 176.870 -0.067 0.000 0.997 224 L CA -1.313 53.515 54.840 -0.020 0.000 0.838 224 L CB 1.280 43.105 42.059 -0.389 0.000 1.224 224 L HN 0.725 nan 8.230 nan 0.000 0.416 225 L N 6.211 127.443 121.223 0.015 0.000 2.265 225 L HA 0.474 4.814 4.340 0.001 0.000 0.288 225 L C -0.873 175.975 176.870 -0.038 0.000 1.058 225 L CA 0.117 54.956 54.840 -0.001 0.000 0.809 225 L CB 1.654 43.753 42.059 0.067 0.000 1.179 225 L HN 0.423 nan 8.230 nan 0.000 0.429 226 V N 5.108 124.966 119.914 -0.093 0.000 2.417 226 V HA 0.405 4.525 4.120 0.001 0.000 0.291 226 V C 0.732 176.783 176.094 -0.071 0.000 1.024 226 V CA 0.083 62.319 62.300 -0.106 0.000 0.861 226 V CB 1.900 33.603 31.823 -0.200 0.000 0.985 226 V HN 0.957 nan 8.190 nan 0.000 0.436 227 T N 0.942 115.466 114.554 -0.050 0.000 3.327 227 T HA 0.045 4.395 4.350 0.001 0.000 0.241 227 T C 0.981 175.653 174.700 -0.046 0.000 0.907 227 T CA 0.277 62.353 62.100 -0.039 0.000 0.931 227 T CB -0.697 68.153 68.868 -0.030 0.000 1.112 227 T HN 0.897 nan 8.240 nan 0.000 0.589 228 T N -3.098 111.420 114.554 -0.060 0.000 3.086 228 T HA 0.494 4.844 4.350 0.001 0.000 0.250 228 T C 1.187 175.854 174.700 -0.054 0.000 1.074 228 T CA 0.122 62.185 62.100 -0.062 0.000 0.988 228 T CB 0.396 69.213 68.868 -0.085 0.000 0.988 228 T HN 0.509 nan 8.240 nan 0.000 0.530 229 G N 0.328 109.106 108.800 -0.037 0.000 3.377 229 G HA2 0.440 4.401 3.960 0.001 0.000 0.182 229 G HA3 0.440 4.401 3.960 0.001 0.000 0.182 229 G C 0.143 175.073 174.900 0.051 0.000 1.166 229 G CA -0.437 44.663 45.100 -0.000 0.000 0.771 229 G HN 0.071 nan 8.290 nan 0.000 0.701 230 F N 1.813 121.730 119.950 -0.055 0.000 2.146 230 F HA 0.171 4.699 4.527 0.001 0.000 0.298 230 F C 1.482 177.268 175.800 -0.024 0.000 1.096 230 F CA 1.358 59.337 58.000 -0.035 0.000 1.275 230 F CB -0.156 38.825 39.000 -0.033 0.000 1.008 230 F HN 0.102 nan 8.300 nan 0.000 0.480 231 T N 2.139 116.716 114.554 0.039 0.000 2.729 231 T HA 0.246 4.596 4.350 0.001 0.000 0.296 231 T C 0.241 174.889 174.700 -0.087 0.000 0.928 231 T CA -0.063 62.006 62.100 -0.053 0.000 1.045 231 T CB 0.429 69.344 68.868 0.078 0.000 0.902 231 T HN 0.281 nan 8.240 nan 0.000 0.500 232 T N 0.489 114.959 114.554 -0.140 0.000 2.882 232 T HA 0.240 4.590 4.350 0.001 0.000 0.287 232 T C 1.709 176.361 174.700 -0.081 0.000 1.014 232 T CA -0.908 61.128 62.100 -0.107 0.000 1.049 232 T CB 0.796 69.591 68.868 -0.122 0.000 1.001 232 T HN 0.179 nan 8.240 nan 0.000 0.525 233 V N 1.852 121.728 119.914 -0.062 0.000 2.324 233 V HA -0.177 3.944 4.120 0.001 0.000 0.250 233 V C 2.676 178.736 176.094 -0.057 0.000 1.060 233 V CA 2.251 64.521 62.300 -0.050 0.000 1.042 233 V CB -1.081 30.719 31.823 -0.038 0.000 0.650 233 V HN 0.896 nan 8.190 nan 0.000 0.450 234 E N -0.109 120.053 120.200 -0.063 0.000 2.204 234 E HA -0.167 4.183 4.350 0.001 0.000 0.194 234 E C 2.133 178.688 176.600 -0.077 0.000 0.989 234 E CA 0.933 57.295 56.400 -0.063 0.000 0.824 234 E CB -0.231 29.432 29.700 -0.061 0.000 0.756 234 E HN 0.681 nan 8.360 nan 0.000 0.477 235 E N -0.074 120.068 120.200 -0.095 0.000 2.358 235 E HA -0.066 4.285 4.350 0.001 0.000 0.195 235 E C 1.785 178.303 176.600 -0.137 0.000 1.010 235 E CA 0.314 56.644 56.400 -0.118 0.000 0.856 235 E CB 0.196 29.813 29.700 -0.138 0.000 0.795 235 E HN 0.065 nan 8.360 nan 0.000 0.504 236 V N 1.576 121.422 119.914 -0.114 0.000 2.287 236 V HA -0.204 3.917 4.120 0.001 0.000 0.248 236 V C -0.806 175.220 176.094 -0.113 0.000 1.053 236 V CA 1.941 64.171 62.300 -0.118 0.000 1.027 236 V CB -1.305 30.477 31.823 -0.069 0.000 0.646 236 V HN 0.210 nan 8.190 nan 0.000 0.447 237 P HA -0.119 nan 4.420 nan 0.000 0.219 237 P C 0.780 178.031 177.300 -0.081 0.000 1.146 237 P CA 1.443 64.501 63.100 -0.069 0.000 0.808 237 P CB -0.079 31.589 31.700 -0.053 0.000 0.779 238 D N -1.363 118.976 120.400 -0.102 0.000 2.340 238 D HA 0.086 4.727 4.640 0.001 0.000 0.217 238 D C 0.585 176.798 176.300 -0.145 0.000 1.081 238 D CA 0.058 53.998 54.000 -0.101 0.000 0.842 238 D CB -0.036 40.714 40.800 -0.084 0.000 0.934 238 D HN 0.222 nan 8.370 nan 0.000 0.511 239 L N 2.498 123.590 121.223 -0.219 0.000 2.499 239 L HA 0.039 4.380 4.340 0.001 0.000 0.273 239 L C -0.645 176.129 176.870 -0.159 0.000 1.195 239 L CA -0.991 53.638 54.840 -0.351 0.000 0.882 239 L CB 0.322 42.040 42.059 -0.568 0.000 1.133 239 L HN -0.168 nan 8.230 nan 0.000 0.483 240 P HA -0.045 nan 4.420 nan 0.000 0.219 240 P C 0.243 177.574 177.300 0.051 0.000 1.150 240 P CA 1.317 64.425 63.100 0.013 0.000 0.814 240 P CB 0.438 32.177 31.700 0.064 0.000 0.787 241 I N 0.199 120.846 120.570 0.128 0.000 2.468 241 I HA 0.196 4.366 4.170 0.001 0.000 0.285 241 I C 0.077 176.291 176.117 0.162 0.000 1.039 241 I CA -1.033 60.347 61.300 0.133 0.000 1.074 241 I CB 2.020 40.105 38.000 0.143 0.000 1.228 241 I HN -0.243 nan 8.210 nan 0.000 0.436 242 Q N 5.876 125.722 119.800 0.077 0.000 2.392 242 Q HA 0.278 4.618 4.340 0.001 0.000 0.262 242 Q C -2.171 173.891 176.000 0.104 0.000 1.003 242 Q CA -1.354 54.489 55.803 0.068 0.000 0.888 242 Q CB 0.455 29.202 28.738 0.016 0.000 1.260 242 Q HN 0.304 nan 8.270 nan 0.000 0.435 243 P HA 0.069 nan 4.420 nan 0.000 0.271 243 P C 0.366 177.679 177.300 0.023 0.000 1.244 243 P CA -0.052 63.109 63.100 0.101 0.000 0.793 243 P CB 0.572 32.347 31.700 0.125 0.000 0.984 244 S N -1.303 114.395 115.700 -0.005 0.000 2.382 244 S HA -0.072 4.398 4.470 0.001 0.000 0.228 244 S C 0.059 174.357 174.600 -0.502 0.000 1.027 244 S CA 1.469 59.533 58.200 -0.227 0.000 0.991 244 S CB -0.611 62.489 63.200 -0.165 0.000 0.823 244 S HN 0.464 nan 8.310 nan 0.000 0.469 245 Y N -0.844 119.543 120.300 0.145 0.000 2.534 245 Y HA 0.609 5.160 4.550 0.001 0.000 0.345 245 Y C -0.726 175.234 175.900 0.100 0.000 1.031 245 Y CA -1.174 57.026 58.100 0.168 0.000 1.022 245 Y CB 1.536 40.192 38.460 0.327 0.000 1.292 245 Y HN -0.292 nan 8.280 nan 0.000 0.459 246 V N 4.168 124.223 119.914 0.234 0.000 2.531 246 V HA 0.549 4.669 4.120 0.001 0.000 0.301 246 V C -1.049 175.122 176.094 0.128 0.000 1.034 246 V CA -0.637 61.743 62.300 0.134 0.000 0.865 246 V CB 1.679 33.547 31.823 0.074 0.000 0.995 246 V HN 0.492 nan 8.190 nan 0.000 0.424 247 L N 2.755 124.025 121.223 0.079 0.000 2.381 247 L HA 0.737 5.077 4.340 0.001 0.000 0.268 247 L C 0.965 177.843 176.870 0.013 0.000 0.997 247 L CA 0.091 54.967 54.840 0.061 0.000 0.818 247 L CB 1.972 44.064 42.059 0.055 0.000 1.310 247 L HN 0.657 nan 8.230 nan 0.000 0.416 248 A N 0.962 123.791 122.820 0.015 0.000 2.016 248 A HA 0.253 4.573 4.320 0.001 0.000 0.217 248 A C 0.882 178.455 177.584 -0.019 0.000 1.162 248 A CA 1.050 53.084 52.037 -0.004 0.000 0.662 248 A CB 0.018 19.020 19.000 0.003 0.000 0.812 248 A HN 0.538 nan 8.150 nan 0.000 0.450 249 S N -1.780 113.913 115.700 -0.012 0.000 2.540 249 S HA 0.508 4.978 4.470 0.001 0.000 0.275 249 S C 0.398 174.982 174.600 -0.027 0.000 1.123 249 S CA -0.667 57.519 58.200 -0.024 0.000 0.907 249 S CB 0.852 64.055 63.200 0.004 0.000 1.081 249 S HN 0.227 nan 8.310 nan 0.000 0.476 250 L N 2.496 123.665 121.223 -0.090 0.000 2.349 250 L HA -0.054 4.287 4.340 0.001 0.000 0.220 250 L C 1.419 178.356 176.870 0.112 0.000 1.130 250 L CA 0.816 55.592 54.840 -0.108 0.000 0.791 250 L CB -0.330 41.515 42.059 -0.357 0.000 0.918 250 L HN 0.660 nan 8.230 nan 0.000 0.444 251 D N 0.370 120.828 120.400 0.097 0.000 2.263 251 D HA -0.168 4.473 4.640 0.001 0.000 0.208 251 D C 1.898 178.276 176.300 0.130 0.000 0.971 251 D CA 0.959 55.037 54.000 0.129 0.000 0.867 251 D CB 0.059 40.910 40.800 0.086 0.000 0.929 251 D HN 0.475 nan 8.370 nan 0.000 0.492 252 E N -0.573 119.698 120.200 0.119 0.000 2.347 252 E HA -0.076 4.274 4.350 0.001 0.000 0.196 252 E C 0.747 177.434 176.600 0.145 0.000 1.008 252 E CA -0.079 56.388 56.400 0.112 0.000 0.852 252 E CB 0.173 29.934 29.700 0.101 0.000 0.783 252 E HN 0.338 nan 8.360 nan 0.000 0.505 253 W N 2.279 123.544 121.300 -0.057 0.000 2.266 253 W HA -0.011 4.650 4.660 0.001 0.000 0.317 253 W C 0.995 177.413 176.519 -0.169 0.000 1.310 253 W CA 0.627 57.881 57.345 -0.151 0.000 1.207 253 W CB 1.087 30.429 29.460 -0.197 0.000 1.199 253 W HN -0.012 nan 8.180 nan 0.000 0.544 254 T N 1.737 116.014 114.554 -0.461 0.000 3.037 254 T HA 0.017 4.367 4.350 0.001 0.000 0.252 254 T C 0.969 175.628 174.700 -0.068 0.000 1.073 254 T CA 0.496 62.471 62.100 -0.208 0.000 1.091 254 T CB -0.117 68.637 68.868 -0.189 0.000 0.935 254 T HN 0.536 nan 8.240 nan 0.000 0.488 255 F N 0.930 120.640 119.950 -0.401 0.000 2.656 255 F HA -0.191 4.336 4.527 0.001 0.000 0.381 255 F C 0.937 176.685 175.800 -0.086 0.000 0.603 255 F CA 0.579 58.529 58.000 -0.083 0.000 1.335 255 F CB -2.363 36.663 39.000 0.044 0.000 1.836 255 F HN 0.255 nan 8.300 nan 0.000 0.290 256 N N 0.722 119.350 118.700 -0.119 0.000 2.422 256 N HA 0.029 4.770 4.740 0.001 0.000 0.181 256 N C 0.468 175.865 175.510 -0.188 0.000 1.080 256 N CA 0.465 53.454 53.050 -0.102 0.000 0.893 256 N CB 0.041 38.468 38.487 -0.100 0.000 0.973 256 N HN 0.410 nan 8.380 nan 0.000 0.456 257 E N 0.215 120.179 120.200 -0.394 0.000 2.415 257 E HA 0.414 4.765 4.350 0.001 0.000 0.262 257 E C 0.708 177.124 176.600 -0.306 0.000 1.038 257 E CA 0.243 56.406 56.400 -0.394 0.000 0.921 257 E CB 0.578 29.708 29.700 -0.952 0.000 0.950 257 E HN 0.229 nan 8.360 nan 0.000 0.438 258 G N 0.519 109.059 108.800 -0.432 0.000 2.682 258 G HA2 0.291 4.251 3.960 0.001 0.000 0.290 258 G HA3 0.291 4.251 3.960 0.001 0.000 0.290 258 G C -1.670 172.899 174.900 -0.551 0.000 1.425 258 G CA -0.944 43.595 45.100 -0.936 0.000 0.807 258 G HN 0.570 nan 8.290 nan 0.000 0.482 259 H N -0.419 118.319 119.070 -0.554 0.000 2.848 259 H HA 0.249 4.806 4.556 0.001 0.000 0.317 259 H C 1.131 176.508 175.328 0.082 0.000 1.046 259 H CA 1.210 57.241 56.048 -0.028 0.000 1.470 259 H CB -0.338 29.417 29.762 -0.013 0.000 1.483 259 H HN 0.765 nan 8.280 nan 0.000 0.548 260 H N 0.758 119.602 119.070 -0.376 0.000 2.884 260 H HA -0.291 4.265 4.556 0.001 0.000 0.289 260 H C 0.306 175.558 175.328 -0.128 0.000 1.142 260 H CA 0.613 56.495 56.048 -0.277 0.000 1.158 260 H CB -1.794 27.781 29.762 -0.312 0.000 1.325 260 H HN 0.884 nan 8.280 nan 0.000 0.366 261 H N 0.000 119.078 119.070 0.014 0.000 2.539 261 H HA 0.000 4.556 4.556 0.001 0.000 0.296 261 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 261 H CB 0.000 29.726 29.762 -0.060 0.000 1.292 261 H HN 0.000 nan 8.280 nan 0.000 0.496