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 1vs3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRRLLLLCEY DGTLFAGLQR QGRGLRTVQG ELERALPGIG ALPKAVAAGR DATA SEQUENCE TDAGVHALAM PFHVDVESAI PVEKVPEALN RLLPEDLKVV GAREVAPDFH DATA SEQUENCE ARKDALWRAY RYRILVRPHP SPLLRHRALW VRRPLDLEAM EEALSLLLGR DATA SEQUENCE HNFLGFAKEE TRPGERELLE ARLQVAEGEA GLEVRLYFRG KSFLRGQVRG DATA SEQUENCE MVGTLLEVGL GKRPPESLKA ILKTADRRLA GPTAPAHGLY FVEAAYPEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 R N 0.953 121.448 120.500 -0.007 0.000 2.621 2 R HA 0.761 5.103 4.340 0.005 0.000 0.292 2 R C -0.906 175.385 176.300 -0.016 0.000 0.969 2 R CA -0.451 55.639 56.100 -0.017 0.000 0.887 2 R CB 3.210 33.498 30.300 -0.020 0.000 1.180 2 R HN 0.374 nan 8.270 nan 0.000 0.450 3 R N 3.611 124.092 120.500 -0.032 0.000 2.562 3 R HA 0.538 4.881 4.340 0.005 0.000 0.298 3 R C -1.193 175.064 176.300 -0.071 0.000 0.961 3 R CA -0.452 55.629 56.100 -0.032 0.000 0.881 3 R CB 0.943 31.215 30.300 -0.046 0.000 1.159 3 R HN 0.488 nan 8.270 nan 0.000 0.450 4 L N 4.215 125.409 121.223 -0.048 0.000 2.354 4 L HA 0.515 4.858 4.340 0.005 0.000 0.264 4 L C -0.753 176.060 176.870 -0.094 0.000 1.008 4 L CA -1.166 53.620 54.840 -0.092 0.000 0.819 4 L CB 2.047 44.075 42.059 -0.053 0.000 1.339 4 L HN 0.486 nan 8.230 nan 0.000 0.420 5 L N 3.232 124.340 121.223 -0.193 0.000 2.265 5 L HA 0.447 4.790 4.340 0.005 0.000 0.289 5 L C -1.270 175.566 176.870 -0.056 0.000 1.033 5 L CA -0.721 54.010 54.840 -0.182 0.000 0.814 5 L CB 1.475 43.268 42.059 -0.443 0.000 1.203 5 L HN 0.408 nan 8.230 nan 0.000 0.423 6 L N 5.765 127.015 121.223 0.045 0.000 2.307 6 L HA 0.511 4.853 4.340 0.005 0.000 0.284 6 L C -0.230 176.721 176.870 0.135 0.000 1.023 6 L CA -0.199 54.685 54.840 0.073 0.000 0.810 6 L CB 1.732 43.838 42.059 0.077 0.000 1.231 6 L HN 0.454 nan 8.230 nan 0.000 0.423 7 L N 3.059 124.347 121.223 0.109 0.000 2.307 7 L HA 0.573 4.915 4.340 0.005 0.000 0.284 7 L C -0.782 176.176 176.870 0.146 0.000 1.023 7 L CA -0.421 54.503 54.840 0.140 0.000 0.810 7 L CB 1.730 43.853 42.059 0.106 0.000 1.231 7 L HN 0.563 nan 8.230 nan 0.000 0.423 8 C N 2.012 121.431 119.300 0.198 0.000 2.507 8 C HA 0.478 4.940 4.460 0.005 0.000 0.319 8 C C 0.040 175.119 174.990 0.148 0.000 1.208 8 C CA -0.703 58.436 59.018 0.202 0.000 1.619 8 C CB 1.854 29.787 27.740 0.321 0.000 2.230 8 C HN 0.773 nan 8.230 nan 0.000 0.492 9 E N 1.421 121.697 120.200 0.126 0.000 2.199 9 E HA 0.693 5.045 4.350 0.005 0.000 0.269 9 E C -1.741 174.946 176.600 0.145 0.000 0.899 9 E CA -0.339 56.091 56.400 0.050 0.000 0.772 9 E CB 1.313 31.050 29.700 0.062 0.000 1.155 9 E HN 0.714 nan 8.360 nan 0.000 0.408 10 Y N 0.670 121.036 120.300 0.111 0.000 2.581 10 Y HA 0.401 4.954 4.550 0.004 0.000 0.337 10 Y C -1.326 174.684 175.900 0.182 0.000 1.108 10 Y CA -1.608 56.559 58.100 0.111 0.000 1.033 10 Y CB 1.009 39.463 38.460 -0.010 0.000 1.318 10 Y HN 0.287 nan 8.280 nan 0.000 0.459 11 D N 1.272 121.943 120.400 0.451 0.000 2.317 11 D HA 0.300 4.943 4.640 0.005 0.000 0.234 11 D C 0.768 177.442 176.300 0.624 0.000 1.112 11 D CA -0.024 54.226 54.000 0.417 0.000 0.840 11 D CB 1.714 42.651 40.800 0.227 0.000 1.078 11 D HN 0.976 nan 8.370 nan 0.000 0.486 12 G N 2.415 111.647 108.800 0.721 0.000 2.813 12 G HA2 -0.159 3.804 3.960 0.005 0.000 0.209 12 G HA3 -0.159 3.804 3.960 0.005 0.000 0.209 12 G C 1.448 176.522 174.900 0.291 0.000 1.150 12 G CA 0.916 46.305 45.100 0.481 0.000 0.785 12 G HN 0.616 nan 8.290 nan 0.000 0.535 13 T N 0.143 114.826 114.554 0.214 0.000 2.699 13 T HA -0.127 4.226 4.350 0.005 0.000 0.268 13 T C 1.883 176.567 174.700 -0.028 0.000 1.036 13 T CA 0.872 62.990 62.100 0.029 0.000 1.147 13 T CB -0.306 68.471 68.868 -0.151 0.000 0.862 13 T HN 0.175 nan 8.240 nan 0.000 0.446 14 L N 0.161 121.336 121.223 -0.079 0.000 2.783 14 L HA 0.472 4.815 4.340 0.005 0.000 0.236 14 L C -0.592 176.041 176.870 -0.396 0.000 1.225 14 L CA -0.547 54.152 54.840 -0.234 0.000 1.026 14 L CB -0.274 41.598 42.059 -0.312 0.000 1.314 14 L HN 0.143 nan 8.230 nan 0.000 0.489 15 F N -0.856 119.077 119.950 -0.029 0.000 2.577 15 F HA 0.504 5.033 4.527 0.004 0.000 0.318 15 F C 0.777 176.555 175.800 -0.037 0.000 1.065 15 F CA -0.786 57.186 58.000 -0.047 0.000 0.929 15 F CB 1.769 40.719 39.000 -0.085 0.000 1.237 15 F HN -0.233 nan 8.300 nan 0.000 0.468 16 A N 1.830 124.751 122.820 0.169 0.000 2.476 16 A HA 0.612 4.935 4.320 0.005 0.000 0.263 16 A C 0.697 178.326 177.584 0.075 0.000 1.342 16 A CA 0.533 52.623 52.037 0.088 0.000 0.926 16 A CB -1.191 17.843 19.000 0.055 0.000 1.019 16 A HN 1.385 nan 8.150 nan 0.000 0.515 17 G N -1.636 107.215 108.800 0.085 0.000 2.408 17 G HA2 -0.029 3.934 3.960 0.005 0.000 0.682 17 G HA3 -0.029 3.934 3.960 0.005 0.000 0.682 17 G C 0.291 175.145 174.900 -0.076 0.000 1.303 17 G CA -0.208 44.902 45.100 0.017 0.000 0.966 17 G HN 0.742 nan 8.290 nan 0.000 0.560 18 L N 0.006 121.174 121.223 -0.092 0.000 2.071 18 L HA 0.336 4.678 4.340 0.005 0.000 0.201 18 L C 1.657 178.493 176.870 -0.058 0.000 1.076 18 L CA 1.496 56.251 54.840 -0.143 0.000 0.755 18 L CB -0.375 41.630 42.059 -0.090 0.000 0.915 18 L HN 0.825 nan 8.230 nan 0.000 0.445 19 Q N 1.986 121.775 119.800 -0.020 0.000 2.286 19 Q HA -0.053 4.290 4.340 0.005 0.000 0.290 19 Q C -0.278 175.724 176.000 0.004 0.000 1.049 19 Q CA -0.278 55.526 55.803 0.002 0.000 0.923 19 Q CB 0.525 29.266 28.738 0.006 0.000 1.183 19 Q HN 0.399 nan 8.270 nan 0.000 0.383 20 R N 3.453 123.958 120.500 0.008 0.000 2.484 20 R HA -0.067 4.276 4.340 0.005 0.000 0.293 20 R C 0.038 176.344 176.300 0.011 0.000 1.023 20 R CA 0.350 56.454 56.100 0.007 0.000 1.037 20 R CB 0.403 30.706 30.300 0.004 0.000 0.951 20 R HN 0.733 nan 8.270 nan 0.000 0.418 21 Q N 1.873 121.681 119.800 0.013 0.000 2.189 21 Q HA 0.160 4.502 4.340 0.005 0.000 0.223 21 Q C 0.196 176.203 176.000 0.011 0.000 0.828 21 Q CA 0.281 56.092 55.803 0.013 0.000 0.967 21 Q CB 1.291 30.038 28.738 0.016 0.000 1.139 21 Q HN 1.042 nan 8.270 nan 0.000 0.497 22 G N 2.098 110.904 108.800 0.010 0.000 2.819 22 G HA2 -0.307 3.656 3.960 0.005 0.000 0.682 22 G HA3 -0.307 3.656 3.960 0.005 0.000 0.682 22 G C -0.236 174.669 174.900 0.007 0.000 1.481 22 G CA -0.045 45.060 45.100 0.008 0.000 0.904 22 G HN 0.314 nan 8.290 nan 0.000 0.563 23 R N -0.363 120.140 120.500 0.005 0.000 3.527 23 R HA -0.145 4.198 4.340 0.005 0.000 0.288 23 R C 1.628 177.929 176.300 0.002 0.000 1.146 23 R CA 2.203 58.305 56.100 0.004 0.000 0.778 23 R CB -1.599 28.704 30.300 0.004 0.000 1.289 23 R HN 3.083 nan 8.270 nan 0.000 0.454 24 G N -0.309 108.492 108.800 0.002 0.000 2.353 24 G HA2 -0.385 3.578 3.960 0.005 0.000 0.258 24 G HA3 -0.385 3.578 3.960 0.005 0.000 0.258 24 G C 0.250 175.151 174.900 0.002 0.000 1.013 24 G CA 0.353 45.453 45.100 -0.000 0.000 0.622 24 G HN 0.294 nan 8.290 nan 0.000 0.535 25 L N 1.014 122.241 121.223 0.006 0.000 2.653 25 L HA 0.129 4.472 4.340 0.005 0.000 0.288 25 L C 1.328 178.212 176.870 0.023 0.000 1.243 25 L CA 0.763 55.610 54.840 0.011 0.000 0.906 25 L CB 0.159 42.228 42.059 0.017 0.000 1.154 25 L HN 0.435 nan 8.230 nan 0.000 0.498 26 R N 2.338 122.852 120.500 0.022 0.000 2.248 26 R HA 0.351 4.693 4.340 0.005 0.000 0.328 26 R C -0.402 176.009 176.300 0.184 0.000 1.067 26 R CA 0.032 56.163 56.100 0.051 0.000 0.924 26 R CB 0.257 30.523 30.300 -0.057 0.000 1.013 26 R HN 0.854 nan 8.270 nan 0.000 0.454 27 T N -0.734 113.951 114.554 0.218 0.000 2.916 27 T HA 0.216 4.569 4.350 0.005 0.000 0.292 27 T C 1.141 175.849 174.700 0.014 0.000 1.064 27 T CA -1.025 61.187 62.100 0.187 0.000 1.011 27 T CB 1.747 70.636 68.868 0.036 0.000 1.152 27 T HN 0.160 nan 8.240 nan 0.000 0.510 28 V N 1.332 120.967 119.914 -0.466 0.000 2.261 28 V HA -0.181 3.942 4.120 0.005 0.000 0.246 28 V C 3.014 178.878 176.094 -0.384 0.000 1.047 28 V CA 2.359 64.168 62.300 -0.819 0.000 1.015 28 V CB -0.949 30.186 31.823 -1.146 0.000 0.642 28 V HN 1.045 nan 8.190 nan 0.000 0.446 29 Q N 0.117 119.800 119.800 -0.195 0.000 2.096 29 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 29 Q C 2.227 178.147 176.000 -0.133 0.000 0.982 29 Q CA 2.121 57.852 55.803 -0.121 0.000 0.850 29 Q CB -0.519 28.241 28.738 0.037 0.000 0.901 29 Q HN 0.651 nan 8.270 nan 0.000 0.422 30 G N 0.556 109.312 108.800 -0.073 0.000 2.421 30 G HA2 -0.255 3.708 3.960 0.005 0.000 0.216 30 G HA3 -0.255 3.708 3.960 0.005 0.000 0.216 30 G C 1.243 176.116 174.900 -0.044 0.000 1.171 30 G CA 0.813 45.891 45.100 -0.037 0.000 0.775 30 G HN 0.314 nan 8.290 nan 0.000 0.543 31 E N -0.006 120.178 120.200 -0.026 0.000 2.150 31 E HA -0.041 4.312 4.350 0.005 0.000 0.193 31 E C 2.423 178.970 176.600 -0.087 0.000 0.985 31 E CA 0.350 56.746 56.400 -0.007 0.000 0.814 31 E CB -0.322 29.448 29.700 0.117 0.000 0.752 31 E HN 0.410 nan 8.360 nan 0.000 0.466 32 L N 1.420 122.526 121.223 -0.195 0.000 2.109 32 L HA -0.059 4.284 4.340 0.005 0.000 0.207 32 L C 1.806 178.557 176.870 -0.197 0.000 1.086 32 L CA 1.677 56.359 54.840 -0.263 0.000 0.760 32 L CB -0.249 41.490 42.059 -0.534 0.000 0.910 32 L HN -0.019 nan 8.230 nan 0.000 0.437 33 E N -0.605 119.493 120.200 -0.170 0.000 2.150 33 E HA -0.223 4.130 4.350 0.005 0.000 0.193 33 E C 2.168 178.725 176.600 -0.071 0.000 0.985 33 E CA 0.696 57.030 56.400 -0.110 0.000 0.814 33 E CB -0.186 29.464 29.700 -0.084 0.000 0.752 33 E HN 0.420 nan 8.360 nan 0.000 0.466 34 R N 0.614 121.078 120.500 -0.060 0.000 2.152 34 R HA -0.091 4.252 4.340 0.005 0.000 0.232 34 R C 1.773 178.050 176.300 -0.037 0.000 1.117 34 R CA 1.231 57.308 56.100 -0.037 0.000 0.981 34 R CB 0.024 30.309 30.300 -0.024 0.000 0.870 34 R HN 0.106 nan 8.270 nan 0.000 0.451 35 A N -0.037 122.753 122.820 -0.051 0.000 2.197 35 A HA 0.148 4.471 4.320 0.005 0.000 0.210 35 A C 1.895 179.451 177.584 -0.046 0.000 1.180 35 A CA -0.206 51.805 52.037 -0.044 0.000 0.846 35 A CB 0.058 19.031 19.000 -0.045 0.000 0.884 35 A HN 0.250 nan 8.150 nan 0.000 0.487 36 L N -0.086 121.102 121.223 -0.058 0.000 2.079 36 L HA -0.124 4.218 4.340 0.005 0.000 0.210 36 L C -0.646 176.205 176.870 -0.033 0.000 1.081 36 L CA 1.447 56.257 54.840 -0.051 0.000 0.752 36 L CB -1.119 40.904 42.059 -0.060 0.000 0.896 36 L HN 0.219 nan 8.230 nan 0.000 0.433 37 P HA -0.159 nan 4.420 nan 0.000 0.216 37 P C 1.472 178.762 177.300 -0.017 0.000 1.150 37 P CA 1.709 64.798 63.100 -0.019 0.000 0.837 37 P CB -0.222 31.468 31.700 -0.017 0.000 0.786 38 G N -1.132 107.657 108.800 -0.019 0.000 2.564 38 G HA2 -0.196 3.767 3.960 0.005 0.000 0.216 38 G HA3 -0.196 3.767 3.960 0.005 0.000 0.216 38 G C 1.156 176.047 174.900 -0.015 0.000 1.124 38 G CA 0.317 45.408 45.100 -0.016 0.000 0.764 38 G HN 0.268 nan 8.290 nan 0.000 0.550 39 I N -0.968 119.592 120.570 -0.017 0.000 4.240 39 I HA 0.375 4.548 4.170 0.005 0.000 0.331 39 I C 1.438 177.548 176.117 -0.013 0.000 1.381 39 I CA 0.307 61.598 61.300 -0.015 0.000 1.136 39 I CB 0.397 38.386 38.000 -0.019 0.000 1.137 39 I HN 0.182 nan 8.210 nan 0.000 0.411 40 G N 1.356 110.149 108.800 -0.012 0.000 2.149 40 G HA2 -0.005 3.958 3.960 0.005 0.000 0.235 40 G HA3 -0.005 3.958 3.960 0.005 0.000 0.235 40 G C 0.282 175.177 174.900 -0.008 0.000 1.018 40 G CA 0.140 45.235 45.100 -0.009 0.000 0.728 40 G HN 0.859 nan 8.290 nan 0.000 0.508 41 A N -0.306 122.508 122.820 -0.011 0.000 2.356 41 A HA 0.864 5.187 4.320 0.005 0.000 0.323 41 A C 0.473 178.052 177.584 -0.008 0.000 1.119 41 A CA -0.773 51.259 52.037 -0.008 0.000 0.790 41 A CB 1.035 20.027 19.000 -0.013 0.000 1.273 41 A HN 0.817 nan 8.150 nan 0.000 0.452 42 L N 2.222 123.446 121.223 0.000 0.000 2.490 42 L HA 0.214 4.557 4.340 0.005 0.000 0.274 42 L C -1.517 175.349 176.870 -0.008 0.000 1.201 42 L CA -1.190 53.651 54.840 0.002 0.000 0.869 42 L CB 0.522 42.589 42.059 0.014 0.000 1.123 42 L HN 0.524 nan 8.230 nan 0.000 0.484 43 P HA 0.081 nan 4.420 nan 0.000 0.225 43 P C -0.647 176.638 177.300 -0.024 0.000 1.768 43 P CA 0.220 63.306 63.100 -0.024 0.000 0.943 43 P CB -0.001 31.687 31.700 -0.021 0.000 1.936 44 K N 1.043 121.430 120.400 -0.021 0.000 2.507 44 K HA 0.663 4.985 4.320 0.005 0.000 0.251 44 K C -1.351 175.229 176.600 -0.033 0.000 0.943 44 K CA -0.785 55.492 56.287 -0.017 0.000 0.794 44 K CB 2.409 34.914 32.500 0.008 0.000 1.188 44 K HN 0.062 nan 8.250 nan 0.000 0.428 45 A N 3.423 126.219 122.820 -0.039 0.000 2.332 45 A HA 0.473 4.796 4.320 0.005 0.000 0.300 45 A C -0.947 176.689 177.584 0.087 0.000 1.153 45 A CA -0.636 51.398 52.037 -0.006 0.000 0.764 45 A CB 1.120 20.021 19.000 -0.165 0.000 1.174 45 A HN 0.367 nan 8.150 nan 0.000 0.467 46 V N 2.694 122.517 119.914 -0.150 0.000 2.348 46 V HA 0.562 4.685 4.120 0.005 0.000 0.270 46 V C 0.819 176.749 176.094 -0.273 0.000 1.037 46 V CA -0.157 61.951 62.300 -0.319 0.000 0.872 46 V CB 0.766 32.077 31.823 -0.852 0.000 1.002 46 V HN 1.071 nan 8.190 nan 0.000 0.464 47 A N 4.060 126.685 122.820 -0.325 0.000 2.302 47 A HA 0.749 5.072 4.320 0.005 0.000 0.285 47 A C 1.378 178.735 177.584 -0.379 0.000 1.105 47 A CA 0.184 51.769 52.037 -0.754 0.000 0.816 47 A CB 1.005 19.382 19.000 -1.038 0.000 1.067 47 A HN 1.144 nan 8.150 nan 0.000 0.489 48 A N 1.135 123.745 122.820 -0.350 0.000 2.014 48 A HA 0.436 4.759 4.320 0.005 0.000 0.218 48 A C 1.188 178.711 177.584 -0.102 0.000 1.163 48 A CA 1.814 53.790 52.037 -0.101 0.000 0.652 48 A CB -0.460 18.544 19.000 0.006 0.000 0.808 48 A HN 1.870 nan 8.150 nan 0.000 0.449 49 G N -1.747 106.901 108.800 -0.253 0.000 2.706 49 G HA2 0.536 4.499 3.960 0.005 0.000 0.307 49 G HA3 0.536 4.499 3.960 0.005 0.000 0.307 49 G C -1.194 173.615 174.900 -0.152 0.000 1.307 49 G CA -0.739 44.286 45.100 -0.125 0.000 0.790 49 G HN 0.283 nan 8.290 nan 0.000 0.503 50 R N 0.058 120.543 120.500 -0.025 0.000 2.532 50 R HA 0.621 4.964 4.340 0.005 0.000 0.297 50 R C -0.800 175.539 176.300 0.065 0.000 0.984 50 R CA -0.380 55.717 56.100 -0.004 0.000 0.884 50 R CB 1.696 32.009 30.300 0.022 0.000 1.182 50 R HN 0.790 nan 8.270 nan 0.000 0.442 51 T N 0.209 114.801 114.554 0.063 0.000 2.823 51 T HA 0.383 4.736 4.350 0.005 0.000 0.279 51 T C -0.240 174.506 174.700 0.076 0.000 0.998 51 T CA -1.085 61.091 62.100 0.127 0.000 0.994 51 T CB 1.667 70.667 68.868 0.220 0.000 0.960 51 T HN 0.341 nan 8.240 nan 0.000 0.448 52 D N 1.468 121.908 120.400 0.065 0.000 2.371 52 D HA 0.452 5.094 4.640 0.005 0.000 0.242 52 D C 0.657 176.984 176.300 0.045 0.000 1.218 52 D CA -0.310 53.714 54.000 0.041 0.000 0.945 52 D CB 0.320 41.135 40.800 0.025 0.000 1.137 52 D HN 0.932 nan 8.370 nan 0.000 0.464 53 A N -0.219 122.626 122.820 0.042 0.000 2.540 53 A HA 0.426 4.749 4.320 0.005 0.000 0.239 53 A C 1.480 179.087 177.584 0.039 0.000 1.061 53 A CA 0.715 52.783 52.037 0.052 0.000 0.758 53 A CB -0.505 18.524 19.000 0.047 0.000 0.991 53 A HN 0.834 nan 8.150 nan 0.000 0.502 54 G N 0.525 109.351 108.800 0.044 0.000 2.284 54 G HA2 -0.142 3.821 3.960 0.005 0.000 0.247 54 G HA3 -0.142 3.821 3.960 0.005 0.000 0.247 54 G C 0.760 175.538 174.900 -0.202 0.000 1.012 54 G CA 0.727 45.816 45.100 -0.018 0.000 0.618 54 G HN 2.373 nan 8.290 nan 0.000 0.521 55 V N 1.250 121.088 119.914 -0.126 0.000 2.649 55 V HA 0.739 4.862 4.120 0.005 0.000 0.292 55 V C 0.580 176.601 176.094 -0.122 0.000 1.055 55 V CA -0.336 61.825 62.300 -0.231 0.000 1.023 55 V CB 0.672 32.479 31.823 -0.027 0.000 0.992 55 V HN 0.458 nan 8.190 nan 0.000 0.480 56 H N 3.806 122.842 119.070 -0.056 0.000 2.517 56 H HA 0.869 5.428 4.556 0.005 0.000 0.346 56 H C 0.118 175.306 175.328 -0.234 0.000 1.222 56 H CA -0.148 55.823 56.048 -0.128 0.000 1.314 56 H CB 1.561 31.104 29.762 -0.364 0.000 1.609 56 H HN 1.096 nan 8.280 nan 0.000 0.571 57 A N 0.835 123.412 122.820 -0.406 0.000 2.488 57 A HA 0.377 4.700 4.320 0.005 0.000 0.298 57 A C -0.531 176.939 177.584 -0.190 0.000 1.044 57 A CA -0.497 51.292 52.037 -0.413 0.000 0.693 57 A CB 1.121 19.504 19.000 -1.029 0.000 1.272 57 A HN 0.480 nan 8.150 nan 0.000 0.402 58 L N 1.478 122.720 121.223 0.031 0.000 2.200 58 L HA 0.468 4.811 4.340 0.005 0.000 0.200 58 L C 1.537 178.447 176.870 0.066 0.000 1.072 58 L CA 2.359 57.236 54.840 0.061 0.000 0.787 58 L CB -0.144 41.960 42.059 0.076 0.000 0.957 58 L HN 1.107 nan 8.230 nan 0.000 0.459 59 A N -0.570 122.328 122.820 0.130 0.000 3.453 59 A HA 0.401 4.724 4.320 0.005 0.000 0.262 59 A C -0.347 177.378 177.584 0.235 0.000 1.026 59 A CA -0.383 51.747 52.037 0.155 0.000 0.938 59 A CB -0.306 18.777 19.000 0.138 0.000 1.246 59 A HN 0.064 nan 8.150 nan 0.000 0.546 60 M N 2.126 121.802 119.600 0.127 0.000 2.227 60 M HA 0.423 4.906 4.480 0.005 0.000 0.349 60 M C -2.770 173.540 176.300 0.017 0.000 1.443 60 M CA -1.884 53.362 55.300 -0.091 0.000 1.110 60 M CB 0.070 32.551 32.600 -0.198 0.000 1.773 60 M HN 0.163 nan 8.290 nan 0.000 0.463 61 P HA 0.400 nan 4.420 nan 0.000 0.284 61 P C -1.498 175.746 177.300 -0.094 0.000 1.253 61 P CA 0.022 63.175 63.100 0.089 0.000 0.800 61 P CB 0.515 32.378 31.700 0.271 0.000 0.961 62 F N 0.828 120.798 119.950 0.032 0.000 2.591 62 F HA 0.328 4.857 4.527 0.004 0.000 0.309 62 F C 0.701 176.506 175.800 0.009 0.000 1.098 62 F CA -0.526 57.454 58.000 -0.034 0.000 0.937 62 F CB 1.713 40.673 39.000 -0.067 0.000 1.250 62 F HN 0.390 nan 8.300 nan 0.000 0.447 63 H N 1.394 120.570 119.070 0.177 0.000 2.499 63 H HA 0.885 5.444 4.556 0.005 0.000 0.340 63 H C -1.314 174.060 175.328 0.075 0.000 1.148 63 H CA -1.012 55.098 56.048 0.103 0.000 1.215 63 H CB 1.878 31.733 29.762 0.156 0.000 1.529 63 H HN 0.561 nan 8.280 nan 0.000 0.510 64 V N -0.238 119.814 119.914 0.229 0.000 3.159 64 V HA 0.405 4.527 4.120 0.005 0.000 0.308 64 V C -1.214 174.951 176.094 0.118 0.000 1.190 64 V CA -1.076 61.305 62.300 0.135 0.000 1.037 64 V CB 2.405 34.250 31.823 0.036 0.000 1.060 64 V HN 0.818 nan 8.190 nan 0.000 0.437 65 D N 2.051 122.500 120.400 0.082 0.000 2.425 65 D HA 0.525 5.168 4.640 0.005 0.000 0.240 65 D C -0.497 175.816 176.300 0.022 0.000 1.080 65 D CA 0.011 54.041 54.000 0.050 0.000 0.836 65 D CB 2.021 42.854 40.800 0.055 0.000 1.125 65 D HN 0.980 nan 8.370 nan 0.000 0.525 66 V N 0.851 120.770 119.914 0.009 0.000 2.398 66 V HA 0.345 4.468 4.120 0.005 0.000 0.286 66 V C 0.844 176.938 176.094 -0.001 0.000 1.026 66 V CA -0.244 62.056 62.300 0.000 0.000 0.868 66 V CB 1.881 33.700 31.823 -0.007 0.000 0.982 66 V HN 0.423 nan 8.190 nan 0.000 0.443 67 E N 3.050 123.250 120.200 -0.001 0.000 2.112 67 E HA 0.017 4.370 4.350 0.005 0.000 0.190 67 E C 1.509 178.107 176.600 -0.003 0.000 0.979 67 E CA 0.921 57.320 56.400 -0.001 0.000 0.814 67 E CB 0.191 29.891 29.700 0.000 0.000 0.762 67 E HN 0.887 nan 8.360 nan 0.000 0.460 68 S N -0.348 115.349 115.700 -0.005 0.000 2.589 68 S HA 0.047 4.520 4.470 0.005 0.000 0.256 68 S C 0.731 175.327 174.600 -0.007 0.000 1.383 68 S CA 0.347 58.543 58.200 -0.006 0.000 0.983 68 S CB 0.974 64.169 63.200 -0.008 0.000 0.908 68 S HN 0.203 nan 8.310 nan 0.000 0.572 69 A N 1.658 124.473 122.820 -0.008 0.000 2.465 69 A HA 0.346 4.669 4.320 0.005 0.000 0.255 69 A C 0.618 178.196 177.584 -0.010 0.000 1.274 69 A CA -0.553 51.479 52.037 -0.008 0.000 0.920 69 A CB -0.340 18.656 19.000 -0.007 0.000 1.033 69 A HN 0.702 nan 8.150 nan 0.000 0.516 70 I N 0.964 121.528 120.570 -0.010 0.000 2.919 70 I HA 0.056 4.229 4.170 0.005 0.000 0.303 70 I C -2.471 173.639 176.117 -0.013 0.000 1.221 70 I CA -1.151 60.142 61.300 -0.011 0.000 1.444 70 I CB -0.764 37.229 38.000 -0.012 0.000 1.331 70 I HN 0.033 nan 8.210 nan 0.000 0.572 71 P HA 0.173 nan 4.420 nan 0.000 0.275 71 P C 1.107 178.397 177.300 -0.016 0.000 1.228 71 P CA -0.450 62.641 63.100 -0.014 0.000 0.786 71 P CB 0.960 32.653 31.700 -0.011 0.000 0.927 72 V N 2.628 122.530 119.914 -0.020 0.000 2.252 72 V HA -0.279 3.844 4.120 0.005 0.000 0.249 72 V C 2.197 178.279 176.094 -0.020 0.000 1.056 72 V CA 2.264 64.549 62.300 -0.025 0.000 1.022 72 V CB -1.249 30.555 31.823 -0.032 0.000 0.641 72 V HN 0.678 nan 8.190 nan 0.000 0.445 73 E N 0.445 120.635 120.200 -0.016 0.000 2.396 73 E HA -0.256 4.097 4.350 0.005 0.000 0.200 73 E C 1.644 178.238 176.600 -0.009 0.000 1.023 73 E CA 1.134 57.527 56.400 -0.012 0.000 0.857 73 E CB -0.305 29.389 29.700 -0.010 0.000 0.775 73 E HN 0.433 nan 8.360 nan 0.000 0.525 74 K N 0.283 120.677 120.400 -0.010 0.000 2.361 74 K HA 0.168 4.491 4.320 0.005 0.000 0.194 74 K C 1.936 178.530 176.600 -0.009 0.000 1.032 74 K CA 0.103 56.385 56.287 -0.008 0.000 1.048 74 K CB 0.093 32.588 32.500 -0.008 0.000 0.842 74 K HN -0.031 nan 8.250 nan 0.000 0.526 75 V N 1.714 121.621 119.914 -0.012 0.000 2.343 75 V HA -0.177 3.946 4.120 0.005 0.000 0.247 75 V C -1.072 175.016 176.094 -0.010 0.000 1.051 75 V CA 1.857 64.149 62.300 -0.013 0.000 1.036 75 V CB -0.929 30.884 31.823 -0.017 0.000 0.654 75 V HN 0.175 nan 8.190 nan 0.000 0.451 76 P HA -0.131 nan 4.420 nan 0.000 0.213 76 P C 1.788 179.089 177.300 0.001 0.000 1.170 76 P CA 1.247 64.347 63.100 -0.000 0.000 0.893 76 P CB -0.042 31.661 31.700 0.005 0.000 0.784 77 E N -0.514 119.686 120.200 0.001 0.000 2.070 77 E HA -0.228 4.124 4.350 0.005 0.000 0.197 77 E C 2.014 178.613 176.600 -0.001 0.000 1.004 77 E CA 1.737 58.138 56.400 0.002 0.000 0.805 77 E CB -0.671 29.030 29.700 0.001 0.000 0.744 77 E HN 0.108 nan 8.360 nan 0.000 0.451 78 A N 0.903 123.720 122.820 -0.005 0.000 1.902 78 A HA -0.138 4.185 4.320 0.005 0.000 0.217 78 A C 2.322 179.901 177.584 -0.009 0.000 1.181 78 A CA 1.068 53.100 52.037 -0.007 0.000 0.623 78 A CB -0.633 18.361 19.000 -0.009 0.000 0.818 78 A HN 0.174 nan 8.150 nan 0.000 0.443 79 L N -0.493 120.723 121.223 -0.012 0.000 2.156 79 L HA -0.155 4.188 4.340 0.005 0.000 0.208 79 L C 2.137 179.001 176.870 -0.010 0.000 1.095 79 L CA 1.255 56.084 54.840 -0.018 0.000 0.770 79 L CB -0.555 41.487 42.059 -0.028 0.000 0.914 79 L HN 0.484 nan 8.230 nan 0.000 0.439 80 N N -0.176 118.524 118.700 -0.001 0.000 2.309 80 N HA -0.134 4.609 4.740 0.005 0.000 0.182 80 N C 1.781 177.296 175.510 0.008 0.000 1.018 80 N CA 0.474 53.529 53.050 0.008 0.000 0.876 80 N CB 0.018 38.513 38.487 0.013 0.000 0.972 80 N HN 0.293 nan 8.380 nan 0.000 0.434 81 R N 0.348 120.850 120.500 0.003 0.000 2.148 81 R HA -0.010 4.332 4.340 0.005 0.000 0.227 81 R C 1.541 177.842 176.300 0.001 0.000 1.103 81 R CA 0.795 56.897 56.100 0.002 0.000 0.983 81 R CB -0.021 30.279 30.300 -0.000 0.000 0.874 81 R HN 0.229 nan 8.270 nan 0.000 0.451 82 L N -0.016 121.206 121.223 -0.002 0.000 2.298 82 L HA 0.113 4.455 4.340 0.005 0.000 0.209 82 L C 0.670 177.540 176.870 0.000 0.000 1.084 82 L CA 0.176 55.014 54.840 -0.004 0.000 0.816 82 L CB 0.009 42.061 42.059 -0.011 0.000 0.967 82 L HN -0.001 nan 8.230 nan 0.000 0.460 83 L N 1.355 122.581 121.223 0.005 0.000 2.436 83 L HA 0.220 4.563 4.340 0.005 0.000 0.265 83 L C -1.806 175.086 176.870 0.037 0.000 1.168 83 L CA -1.865 52.986 54.840 0.019 0.000 0.815 83 L CB 0.038 42.108 42.059 0.018 0.000 1.109 83 L HN -0.104 nan 8.230 nan 0.000 0.462 84 P HA 0.002 nan 4.420 nan 0.000 0.272 84 P C -0.011 177.333 177.300 0.073 0.000 1.240 84 P CA -0.420 62.714 63.100 0.056 0.000 0.791 84 P CB 0.456 32.191 31.700 0.059 0.000 0.978 85 E N 0.915 121.146 120.200 0.051 0.000 2.267 85 E HA -0.218 4.135 4.350 0.005 0.000 0.197 85 E C 0.359 177.015 176.600 0.094 0.000 0.998 85 E CA 1.359 57.794 56.400 0.057 0.000 0.830 85 E CB -0.610 29.110 29.700 0.034 0.000 0.751 85 E HN 0.417 nan 8.360 nan 0.000 0.491 86 D N 0.747 121.228 120.400 0.136 0.000 2.342 86 D HA 0.107 4.750 4.640 0.005 0.000 0.221 86 D C 0.052 176.560 176.300 0.347 0.000 1.101 86 D CA -0.302 53.834 54.000 0.226 0.000 0.837 86 D CB 0.270 41.200 40.800 0.217 0.000 0.938 86 D HN 0.218 nan 8.370 nan 0.000 0.508 87 L N -0.257 121.123 121.223 0.261 0.000 2.528 87 L HA 0.497 4.840 4.340 0.005 0.000 0.267 87 L C -1.842 175.105 176.870 0.128 0.000 0.961 87 L CA -0.344 54.622 54.840 0.211 0.000 0.866 87 L CB 1.722 43.869 42.059 0.148 0.000 1.248 87 L HN -0.292 nan 8.230 nan 0.000 0.404 88 K N 3.676 124.147 120.400 0.119 0.000 2.477 88 K HA 0.625 4.948 4.320 0.005 0.000 0.255 88 K C -1.368 175.274 176.600 0.070 0.000 0.952 88 K CA -0.772 55.560 56.287 0.075 0.000 0.826 88 K CB 2.721 35.261 32.500 0.068 0.000 1.331 88 K HN 0.355 nan 8.250 nan 0.000 0.437 89 V N 2.353 122.292 119.914 0.042 0.000 2.432 89 V HA 0.097 4.220 4.120 0.005 0.000 0.271 89 V C 1.035 177.155 176.094 0.043 0.000 1.046 89 V CA -0.378 61.946 62.300 0.041 0.000 0.945 89 V CB 1.059 32.890 31.823 0.013 0.000 0.992 89 V HN 0.620 nan 8.190 nan 0.000 0.471 90 V N 1.939 121.886 119.914 0.055 0.000 3.271 90 V HA 0.801 4.923 4.120 0.005 0.000 0.327 90 V C 0.548 176.665 176.094 0.039 0.000 1.389 90 V CA 0.439 62.767 62.300 0.046 0.000 1.156 90 V CB -0.040 31.814 31.823 0.052 0.000 1.103 90 V HN 0.971 nan 8.190 nan 0.000 0.453 91 G N -0.767 108.055 108.800 0.036 0.000 2.429 91 G HA2 0.732 4.694 3.960 0.005 0.000 0.300 91 G HA3 0.732 4.694 3.960 0.005 0.000 0.300 91 G C -1.297 173.612 174.900 0.014 0.000 1.598 91 G CA 0.050 45.164 45.100 0.024 0.000 0.863 91 G HN 1.177 nan 8.290 nan 0.000 0.614 92 A N 1.054 123.871 122.820 -0.006 0.000 2.520 92 A HA 0.965 5.288 4.320 0.005 0.000 0.298 92 A C -0.600 176.954 177.584 -0.049 0.000 1.051 92 A CA -0.670 51.352 52.037 -0.025 0.000 0.690 92 A CB 2.136 21.124 19.000 -0.021 0.000 1.281 92 A HN 0.947 nan 8.150 nan 0.000 0.402 93 R N 0.786 121.235 120.500 -0.086 0.000 2.584 93 R HA 0.411 4.754 4.340 0.005 0.000 0.276 93 R C -1.069 175.140 176.300 -0.152 0.000 1.046 93 R CA -0.475 55.556 56.100 -0.114 0.000 0.906 93 R CB 1.909 32.125 30.300 -0.140 0.000 1.215 93 R HN 0.893 nan 8.270 nan 0.000 0.449 94 E N 2.826 122.951 120.200 -0.124 0.000 2.316 94 E HA 0.264 4.617 4.350 0.005 0.000 0.275 94 E C -0.468 176.022 176.600 -0.182 0.000 1.029 94 E CA -0.520 55.803 56.400 -0.129 0.000 0.871 94 E CB 0.921 30.572 29.700 -0.083 0.000 1.022 94 E HN 0.379 nan 8.360 nan 0.000 0.418 95 V N 1.083 120.860 119.914 -0.228 0.000 3.182 95 V HA 0.858 4.981 4.120 0.005 0.000 0.311 95 V C -0.007 176.008 176.094 -0.132 0.000 1.221 95 V CA -0.720 61.412 62.300 -0.280 0.000 1.060 95 V CB 1.024 32.446 31.823 -0.669 0.000 1.164 95 V HN 0.795 nan 8.190 nan 0.000 0.466 96 A N 0.341 123.128 122.820 -0.056 0.000 2.445 96 A HA 0.544 4.867 4.320 0.005 0.000 0.242 96 A C -1.449 176.143 177.584 0.013 0.000 1.075 96 A CA -0.677 51.365 52.037 0.009 0.000 0.777 96 A CB -0.409 18.628 19.000 0.063 0.000 1.013 96 A HN 0.836 nan 8.150 nan 0.000 0.493 97 P HA -0.097 nan 4.420 nan 0.000 0.225 97 P C 0.407 177.701 177.300 -0.009 0.000 1.148 97 P CA 1.394 64.488 63.100 -0.009 0.000 0.779 97 P CB 0.292 31.990 31.700 -0.004 0.000 0.780 98 D N -2.133 118.275 120.400 0.013 0.000 2.301 98 D HA -0.009 4.634 4.640 0.005 0.000 0.206 98 D C 0.290 176.594 176.300 0.007 0.000 0.979 98 D CA -0.251 53.757 54.000 0.013 0.000 0.874 98 D CB -0.445 40.369 40.800 0.023 0.000 0.968 98 D HN -0.040 nan 8.370 nan 0.000 0.510 99 F N 1.852 121.720 119.950 -0.137 0.000 2.604 99 F HA -0.020 4.510 4.527 0.005 0.000 0.390 99 F C 0.235 175.885 175.800 -0.251 0.000 1.053 99 F CA 0.801 58.699 58.000 -0.171 0.000 1.256 99 F CB 0.302 39.168 39.000 -0.223 0.000 0.996 99 F HN 0.019 nan 8.300 nan 0.000 0.564 100 H N 6.335 124.887 119.070 -0.863 0.000 2.906 100 H HA 0.399 4.957 4.556 0.005 0.000 0.324 100 H C 0.476 175.508 175.328 -0.493 0.000 0.973 100 H CA 0.010 55.802 56.048 -0.427 0.000 1.321 100 H CB 1.685 31.342 29.762 -0.174 0.000 1.535 100 H HN 0.831 nan 8.280 nan 0.000 0.518 101 A N 5.041 127.777 122.820 -0.139 0.000 1.948 101 A HA -0.202 4.121 4.320 0.005 0.000 0.220 101 A C 2.354 180.063 177.584 0.209 0.000 1.177 101 A CA 1.758 53.852 52.037 0.095 0.000 0.636 101 A CB -0.246 18.860 19.000 0.176 0.000 0.815 101 A HN 0.736 nan 8.150 nan 0.000 0.449 102 R N -0.516 120.117 120.500 0.220 0.000 2.052 102 R HA -0.026 4.317 4.340 0.005 0.000 0.224 102 R C 2.116 178.534 176.300 0.197 0.000 1.149 102 R CA 1.397 57.637 56.100 0.234 0.000 0.962 102 R CB -0.208 30.247 30.300 0.258 0.000 0.856 102 R HN 0.472 nan 8.270 nan 0.000 0.433 103 K N 0.298 120.834 120.400 0.227 0.000 2.097 103 K HA -0.080 4.243 4.320 0.005 0.000 0.205 103 K C 1.301 177.907 176.600 0.010 0.000 1.050 103 K CA 1.470 57.770 56.287 0.022 0.000 0.938 103 K CB 0.075 32.488 32.500 -0.144 0.000 0.718 103 K HN 0.193 nan 8.250 nan 0.000 0.442 104 D N 0.720 121.126 120.400 0.010 0.000 2.349 104 D HA 0.034 4.677 4.640 0.005 0.000 0.224 104 D C 0.050 176.407 176.300 0.094 0.000 1.029 104 D CA 0.276 54.276 54.000 0.001 0.000 0.879 104 D CB -0.019 40.660 40.800 -0.201 0.000 0.906 104 D HN 0.169 nan 8.370 nan 0.000 0.528 105 A N 0.539 123.371 122.820 0.020 0.000 2.488 105 A HA 0.177 4.500 4.320 0.005 0.000 0.249 105 A C 1.344 178.792 177.584 -0.227 0.000 1.083 105 A CA -0.200 51.637 52.037 -0.334 0.000 0.768 105 A CB 0.256 19.071 19.000 -0.309 0.000 1.017 105 A HN 0.148 nan 8.150 nan 0.000 0.496 106 L N 2.016 123.036 121.223 -0.339 0.000 2.095 106 L HA 0.104 4.447 4.340 0.005 0.000 0.204 106 L C 0.834 177.686 176.870 -0.030 0.000 1.080 106 L CA 0.728 55.468 54.840 -0.166 0.000 0.759 106 L CB -0.257 41.684 42.059 -0.197 0.000 0.914 106 L HN 0.927 nan 8.230 nan 0.000 0.439 107 W N -1.526 119.701 121.300 -0.121 0.000 2.982 107 W HA 0.550 5.212 4.660 0.004 0.000 0.344 107 W C -1.473 175.010 176.519 -0.060 0.000 1.215 107 W CA -1.121 56.175 57.345 -0.082 0.000 1.182 107 W CB 1.145 30.570 29.460 -0.058 0.000 1.437 107 W HN -0.326 nan 8.180 nan 0.000 0.570 108 R N 1.070 121.854 120.500 0.472 0.000 2.686 108 R HA 0.741 5.084 4.340 0.005 0.000 0.286 108 R C -0.708 175.824 176.300 0.387 0.000 0.969 108 R CA -0.547 55.761 56.100 0.348 0.000 0.898 108 R CB 2.291 32.853 30.300 0.437 0.000 1.183 108 R HN 0.594 nan 8.270 nan 0.000 0.456 109 A N 2.439 125.220 122.820 -0.065 0.000 2.355 109 A HA 0.727 5.050 4.320 0.005 0.000 0.317 109 A C -1.572 175.656 177.584 -0.593 0.000 1.094 109 A CA -0.516 51.389 52.037 -0.221 0.000 0.764 109 A CB 0.788 19.737 19.000 -0.085 0.000 1.230 109 A HN 0.659 nan 8.150 nan 0.000 0.448 110 Y N 0.162 120.205 120.300 -0.429 0.000 2.570 110 Y HA 0.759 5.312 4.550 0.006 0.000 0.345 110 Y C 0.367 176.213 175.900 -0.089 0.000 1.014 110 Y CA -0.545 57.400 58.100 -0.260 0.000 1.063 110 Y CB 2.293 40.576 38.460 -0.296 0.000 1.272 110 Y HN 0.775 nan 8.280 nan 0.000 0.477 111 R N 1.576 122.241 120.500 0.274 0.000 2.604 111 R HA 0.411 4.754 4.340 0.005 0.000 0.281 111 R C -2.368 174.164 176.300 0.387 0.000 1.020 111 R CA -0.767 55.508 56.100 0.290 0.000 0.899 111 R CB 1.550 31.961 30.300 0.185 0.000 1.205 111 R HN 0.786 nan 8.270 nan 0.000 0.450 112 Y N 2.844 123.299 120.300 0.258 0.000 2.393 112 Y HA 0.456 5.009 4.550 0.005 0.000 0.341 112 Y C -0.889 175.124 175.900 0.187 0.000 0.988 112 Y CA -0.780 57.467 58.100 0.245 0.000 1.078 112 Y CB 1.464 40.041 38.460 0.195 0.000 1.203 112 Y HN 0.569 nan 8.280 nan 0.000 0.453 113 R N 6.575 126.973 120.500 -0.170 0.000 2.437 113 R HA 0.584 4.926 4.340 0.005 0.000 0.310 113 R C -1.974 174.346 176.300 0.032 0.000 0.955 113 R CA -0.477 55.624 56.100 0.002 0.000 0.851 113 R CB 0.683 30.993 30.300 0.017 0.000 1.161 113 R HN 0.636 nan 8.270 nan 0.000 0.446 114 I N 5.806 126.468 120.570 0.153 0.000 2.404 114 I HA 0.306 4.479 4.170 0.005 0.000 0.293 114 I C -0.881 175.320 176.117 0.140 0.000 0.992 114 I CA -1.026 60.381 61.300 0.179 0.000 1.149 114 I CB 1.494 39.608 38.000 0.190 0.000 1.315 114 I HN 0.591 nan 8.210 nan 0.000 0.446 115 L N 8.054 129.382 121.223 0.174 0.000 2.294 115 L HA 0.495 4.838 4.340 0.005 0.000 0.283 115 L C -0.805 176.199 176.870 0.225 0.000 1.015 115 L CA -0.328 54.623 54.840 0.184 0.000 0.831 115 L CB 1.465 43.649 42.059 0.208 0.000 1.217 115 L HN 0.285 nan 8.230 nan 0.000 0.420 116 V N 6.905 126.912 119.914 0.154 0.000 2.348 116 V HA 0.707 4.830 4.120 0.005 0.000 0.270 116 V C -0.024 176.163 176.094 0.154 0.000 1.037 116 V CA -0.313 62.062 62.300 0.124 0.000 0.872 116 V CB 0.526 32.387 31.823 0.063 0.000 1.002 116 V HN 0.953 nan 8.190 nan 0.000 0.464 117 R N 3.693 124.330 120.500 0.228 0.000 2.765 117 R HA 0.413 4.756 4.340 0.005 0.000 0.277 117 R C -2.913 173.548 176.300 0.268 0.000 1.028 117 R CA -1.434 54.788 56.100 0.202 0.000 0.860 117 R CB 0.651 31.057 30.300 0.176 0.000 1.270 117 R HN 0.219 nan 8.270 nan 0.000 0.484 118 P HA -0.051 nan 4.420 nan 0.000 0.218 118 P C -0.621 176.507 177.300 -0.288 0.000 1.149 118 P CA 1.187 64.205 63.100 -0.137 0.000 0.817 118 P CB 0.063 31.592 31.700 -0.285 0.000 0.785 119 H N -2.329 116.849 119.070 0.181 0.000 2.821 119 H HA 0.350 4.908 4.556 0.004 0.000 0.373 119 H C -2.406 172.445 175.328 -0.794 0.000 1.165 119 H CA -2.526 53.436 56.048 -0.143 0.000 1.154 119 H CB 1.125 30.811 29.762 -0.127 0.000 1.765 119 H HN -0.142 nan 8.280 nan 0.000 0.549 120 P HA -0.038 nan 4.420 nan 0.000 0.269 120 P C -0.449 176.478 177.300 -0.621 0.000 1.217 120 P CA -0.092 62.111 63.100 -1.495 0.000 0.783 120 P CB 0.910 31.916 31.700 -1.158 0.000 0.898 121 S N 1.861 117.305 115.700 -0.428 0.000 2.594 121 S HA 0.423 4.896 4.470 0.005 0.000 0.322 121 S C -1.786 172.721 174.600 -0.156 0.000 1.085 121 S CA -1.825 56.250 58.200 -0.209 0.000 1.116 121 S CB 0.556 63.691 63.200 -0.108 0.000 0.979 121 S HN 0.134 nan 8.310 nan 0.000 0.465 122 P HA -0.054 nan 4.420 nan 0.000 0.216 122 P C 1.310 178.559 177.300 -0.085 0.000 1.150 122 P CA 0.942 63.970 63.100 -0.120 0.000 0.837 122 P CB 0.110 31.752 31.700 -0.096 0.000 0.786 123 L N -1.770 119.419 121.223 -0.057 0.000 2.093 123 L HA -0.082 4.261 4.340 0.005 0.000 0.208 123 L C 1.868 178.736 176.870 -0.003 0.000 1.085 123 L CA 1.163 55.989 54.840 -0.023 0.000 0.755 123 L CB -0.516 41.535 42.059 -0.014 0.000 0.904 123 L HN -0.046 nan 8.230 nan 0.000 0.435 124 L N -0.124 121.097 121.223 -0.004 0.000 2.818 124 L HA 0.141 4.484 4.340 0.005 0.000 0.243 124 L C 2.141 179.037 176.870 0.045 0.000 1.185 124 L CA -0.166 54.701 54.840 0.045 0.000 0.988 124 L CB -0.127 41.974 42.059 0.070 0.000 1.292 124 L HN 0.275 nan 8.230 nan 0.000 0.519 125 R N -0.840 119.613 120.500 -0.077 0.000 2.159 125 R HA -0.161 4.182 4.340 0.005 0.000 0.237 125 R C 0.782 176.903 176.300 -0.298 0.000 1.131 125 R CA 1.348 57.321 56.100 -0.212 0.000 0.982 125 R CB -0.351 29.721 30.300 -0.380 0.000 0.868 125 R HN 0.415 nan 8.270 nan 0.000 0.453 126 H N -0.463 118.632 119.070 0.042 0.000 2.528 126 H HA 0.344 4.903 4.556 0.004 0.000 0.282 126 H C 0.729 176.242 175.328 0.309 0.000 1.097 126 H CA -0.201 55.912 56.048 0.109 0.000 1.121 126 H CB 0.792 30.616 29.762 0.103 0.000 1.590 126 H HN 0.174 nan 8.280 nan 0.000 0.553 127 R N -0.193 120.539 120.500 0.387 0.000 2.513 127 R HA 0.474 4.817 4.340 0.005 0.000 0.245 127 R C 0.203 176.716 176.300 0.355 0.000 0.908 127 R CA 0.128 56.441 56.100 0.354 0.000 1.023 127 R CB 1.516 31.961 30.300 0.241 0.000 1.338 127 R HN 0.120 nan 8.270 nan 0.000 0.575 128 A N 0.715 123.728 122.820 0.322 0.000 2.594 128 A HA 0.453 4.776 4.320 0.005 0.000 0.295 128 A C -1.403 176.316 177.584 0.226 0.000 1.071 128 A CA -0.629 51.516 52.037 0.179 0.000 0.685 128 A CB 1.312 20.411 19.000 0.166 0.000 1.285 128 A HN 0.091 nan 8.150 nan 0.000 0.405 129 L N 2.128 123.416 121.223 0.109 0.000 2.315 129 L HA 0.279 4.622 4.340 0.005 0.000 0.283 129 L C -0.710 176.342 176.870 0.304 0.000 1.089 129 L CA -0.219 54.748 54.840 0.212 0.000 0.833 129 L CB 0.411 42.617 42.059 0.244 0.000 1.170 129 L HN 0.905 nan 8.230 nan 0.000 0.442 130 W N 7.229 128.632 121.300 0.173 0.000 2.311 130 W HA 0.431 5.094 4.660 0.006 0.000 0.310 130 W C -1.288 175.287 176.519 0.093 0.000 1.274 130 W CA -0.458 56.956 57.345 0.114 0.000 1.215 130 W CB 0.809 30.327 29.460 0.097 0.000 1.227 130 W HN 0.160 nan 8.180 nan 0.000 0.523 131 V N 9.049 128.749 119.914 -0.357 0.000 2.531 131 V HA 0.292 4.415 4.120 0.005 0.000 0.301 131 V C 0.859 176.601 176.094 -0.586 0.000 1.034 131 V CA -0.765 61.235 62.300 -0.499 0.000 0.865 131 V CB 1.406 33.130 31.823 -0.165 0.000 0.995 131 V HN 0.773 nan 8.190 nan 0.000 0.424 132 R N 3.184 123.243 120.500 -0.735 0.000 2.112 132 R HA 0.212 4.555 4.340 0.005 0.000 0.216 132 R C 0.996 177.192 176.300 -0.172 0.000 1.080 132 R CA 0.315 56.186 56.100 -0.382 0.000 0.996 132 R CB 0.306 30.362 30.300 -0.407 0.000 0.902 132 R HN 0.603 nan 8.270 nan 0.000 0.449 133 R N 1.463 121.856 120.500 -0.180 0.000 2.679 133 R HA 0.176 4.518 4.340 0.005 0.000 0.269 133 R C -2.180 174.080 176.300 -0.066 0.000 1.076 133 R CA -1.580 54.460 56.100 -0.101 0.000 1.160 133 R CB 0.168 30.411 30.300 -0.096 0.000 1.054 133 R HN 0.179 nan 8.270 nan 0.000 0.507 134 P HA 0.038 nan 4.420 nan 0.000 0.272 134 P C -1.053 176.232 177.300 -0.024 0.000 1.223 134 P CA -0.126 62.960 63.100 -0.023 0.000 0.784 134 P CB 0.633 32.323 31.700 -0.017 0.000 0.923 135 L N 2.386 123.600 121.223 -0.015 0.000 2.365 135 L HA 0.325 4.667 4.340 0.005 0.000 0.273 135 L C -0.057 176.808 176.870 -0.008 0.000 1.000 135 L CA -0.410 54.422 54.840 -0.013 0.000 0.819 135 L CB 1.279 43.334 42.059 -0.007 0.000 1.284 135 L HN 0.298 nan 8.230 nan 0.000 0.418 136 D N 3.305 123.700 120.400 -0.008 0.000 2.468 136 D HA 0.098 4.741 4.640 0.005 0.000 0.218 136 D C 0.983 177.280 176.300 -0.004 0.000 1.155 136 D CA -0.299 53.697 54.000 -0.006 0.000 0.924 136 D CB 0.760 41.556 40.800 -0.006 0.000 1.029 136 D HN 0.260 nan 8.370 nan 0.000 0.515 137 L N 3.394 124.615 121.223 -0.004 0.000 2.131 137 L HA -0.113 4.229 4.340 0.005 0.000 0.210 137 L C 2.102 178.969 176.870 -0.006 0.000 1.092 137 L CA 1.342 56.179 54.840 -0.005 0.000 0.759 137 L CB -0.555 41.501 42.059 -0.005 0.000 0.903 137 L HN 0.379 nan 8.230 nan 0.000 0.435 138 E N -0.421 119.776 120.200 -0.005 0.000 2.047 138 E HA -0.083 4.270 4.350 0.005 0.000 0.191 138 E C 2.352 178.950 176.600 -0.003 0.000 0.987 138 E CA 1.300 57.697 56.400 -0.005 0.000 0.799 138 E CB -0.671 29.027 29.700 -0.004 0.000 0.752 138 E HN 0.381 nan 8.360 nan 0.000 0.449 139 A N 1.266 124.085 122.820 -0.002 0.000 1.902 139 A HA -0.145 4.178 4.320 0.005 0.000 0.217 139 A C 2.332 179.917 177.584 0.002 0.000 1.181 139 A CA 1.748 53.785 52.037 0.001 0.000 0.623 139 A CB -0.564 18.436 19.000 0.000 0.000 0.818 139 A HN 0.173 nan 8.150 nan 0.000 0.443 140 M N -0.903 118.697 119.600 -0.001 0.000 2.117 140 M HA -0.178 4.305 4.480 0.005 0.000 0.262 140 M C 2.054 178.353 176.300 -0.003 0.000 1.065 140 M CA 1.701 57.001 55.300 -0.000 0.000 1.114 140 M CB -0.456 32.142 32.600 -0.002 0.000 1.361 140 M HN 0.475 nan 8.290 nan 0.000 0.408 141 E N -0.004 120.192 120.200 -0.007 0.000 2.106 141 E HA -0.214 4.139 4.350 0.005 0.000 0.192 141 E C 1.931 178.530 176.600 -0.002 0.000 0.984 141 E CA 0.970 57.364 56.400 -0.011 0.000 0.806 141 E CB -0.116 29.575 29.700 -0.014 0.000 0.750 141 E HN 0.523 nan 8.360 nan 0.000 0.458 142 E N 0.742 120.943 120.200 0.002 0.000 2.106 142 E HA -0.173 4.179 4.350 0.005 0.000 0.192 142 E C 1.988 178.596 176.600 0.015 0.000 0.984 142 E CA 0.906 57.311 56.400 0.008 0.000 0.806 142 E CB 0.007 29.712 29.700 0.007 0.000 0.750 142 E HN 0.176 nan 8.360 nan 0.000 0.458 143 A N 1.183 124.012 122.820 0.015 0.000 1.898 143 A HA -0.131 4.192 4.320 0.005 0.000 0.216 143 A C 2.115 179.716 177.584 0.027 0.000 1.181 143 A CA 0.908 52.960 52.037 0.024 0.000 0.620 143 A CB -0.613 18.404 19.000 0.027 0.000 0.819 143 A HN 0.343 nan 8.150 nan 0.000 0.442 144 L N 0.165 121.399 121.223 0.019 0.000 2.013 144 L HA -0.160 4.183 4.340 0.005 0.000 0.212 144 L C 2.614 179.504 176.870 0.034 0.000 1.073 144 L CA 2.372 57.225 54.840 0.022 0.000 0.753 144 L CB -0.994 41.056 42.059 -0.015 0.000 0.890 144 L HN 0.331 nan 8.230 nan 0.000 0.432 145 S N -1.027 114.689 115.700 0.026 0.000 2.419 145 S HA -0.102 4.371 4.470 0.005 0.000 0.233 145 S C 1.914 176.549 174.600 0.059 0.000 1.016 145 S CA 0.896 59.120 58.200 0.039 0.000 0.974 145 S CB -0.243 62.973 63.200 0.028 0.000 0.786 145 S HN 0.406 nan 8.310 nan 0.000 0.492 146 L N 0.469 121.719 121.223 0.045 0.000 2.141 146 L HA -0.062 4.281 4.340 0.005 0.000 0.209 146 L C 1.788 178.656 176.870 -0.004 0.000 1.094 146 L CA 0.527 55.389 54.840 0.037 0.000 0.763 146 L CB -0.401 41.671 42.059 0.023 0.000 0.908 146 L HN 0.292 nan 8.230 nan 0.000 0.437 147 L N -0.184 121.052 121.223 0.022 0.000 2.275 147 L HA -0.023 4.320 4.340 0.005 0.000 0.215 147 L C 1.168 178.178 176.870 0.234 0.000 1.119 147 L CA 0.967 55.840 54.840 0.054 0.000 0.790 147 L CB -0.952 41.199 42.059 0.154 0.000 0.919 147 L HN 0.138 nan 8.230 nan 0.000 0.443 148 L N -0.509 120.854 121.223 0.234 0.000 2.485 148 L HA 0.351 4.694 4.340 0.005 0.000 0.275 148 L C 1.139 178.261 176.870 0.420 0.000 1.207 148 L CA 0.743 55.746 54.840 0.271 0.000 0.855 148 L CB -0.357 41.793 42.059 0.152 0.000 1.114 148 L HN 0.424 nan 8.230 nan 0.000 0.485 149 G N 2.550 111.535 108.800 0.308 0.000 2.698 149 G HA2 -0.251 3.712 3.960 0.005 0.000 0.225 149 G HA3 -0.251 3.712 3.960 0.005 0.000 0.225 149 G C -0.484 174.512 174.900 0.160 0.000 1.345 149 G CA -0.550 44.656 45.100 0.175 0.000 0.871 149 G HN 0.729 nan 8.290 nan 0.000 0.540 150 R N 1.042 121.473 120.500 -0.115 0.000 2.343 150 R HA 0.484 4.827 4.340 0.005 0.000 0.326 150 R C 0.278 176.293 176.300 -0.474 0.000 1.055 150 R CA 0.204 56.224 56.100 -0.133 0.000 0.961 150 R CB -0.219 30.018 30.300 -0.105 0.000 0.978 150 R HN 0.656 nan 8.270 nan 0.000 0.443 151 H N 1.661 120.723 119.070 -0.014 0.000 2.966 151 H HA 0.151 4.711 4.556 0.006 0.000 0.330 151 H C -1.050 174.119 175.328 -0.264 0.000 1.292 151 H CA -1.086 54.773 56.048 -0.316 0.000 1.127 151 H CB 1.434 30.686 29.762 -0.850 0.000 1.863 151 H HN 0.416 nan 8.280 nan 0.000 0.543 152 N N 0.984 119.605 118.700 -0.132 0.000 2.462 152 N HA 0.118 4.861 4.740 0.005 0.000 0.242 152 N C -0.594 174.850 175.510 -0.110 0.000 1.010 152 N CA -0.264 52.766 53.050 -0.033 0.000 0.939 152 N CB -0.088 38.381 38.487 -0.029 0.000 1.127 152 N HN 0.365 nan 8.380 nan 0.000 0.509 153 F N 2.403 122.431 119.950 0.129 0.000 2.732 153 F HA 0.231 4.760 4.527 0.004 0.000 0.303 153 F C 1.726 177.599 175.800 0.122 0.000 1.110 153 F CA -0.123 57.991 58.000 0.189 0.000 1.355 153 F CB 0.100 39.231 39.000 0.218 0.000 1.081 153 F HN 0.441 nan 8.300 nan 0.000 0.565 154 L N -0.130 121.189 121.223 0.160 0.000 2.263 154 L HA -0.214 4.128 4.340 0.005 0.000 0.216 154 L C 2.582 179.438 176.870 -0.023 0.000 1.111 154 L CA 1.317 56.201 54.840 0.073 0.000 0.773 154 L CB -0.939 41.139 42.059 0.031 0.000 0.906 154 L HN 0.312 nan 8.230 nan 0.000 0.439 155 G N -1.191 107.511 108.800 -0.164 0.000 2.625 155 G HA2 -0.205 3.758 3.960 0.005 0.000 0.214 155 G HA3 -0.205 3.758 3.960 0.005 0.000 0.214 155 G C 0.991 175.607 174.900 -0.473 0.000 1.132 155 G CA 0.264 45.137 45.100 -0.378 0.000 0.782 155 G HN 0.346 nan 8.290 nan 0.000 0.538 156 F N 0.364 120.338 119.950 0.040 0.000 2.728 156 F HA 0.558 5.087 4.527 0.003 0.000 0.314 156 F C 1.565 177.360 175.800 -0.009 0.000 1.094 156 F CA -0.886 57.122 58.000 0.014 0.000 1.217 156 F CB 0.154 39.177 39.000 0.038 0.000 1.056 156 F HN 0.149 nan 8.300 nan 0.000 0.577 157 A N 0.410 123.318 122.820 0.146 0.000 2.280 157 A HA 0.476 4.798 4.320 0.005 0.000 0.268 157 A C 0.922 178.530 177.584 0.041 0.000 1.111 157 A CA -0.133 51.954 52.037 0.083 0.000 0.814 157 A CB 0.715 19.762 19.000 0.078 0.000 1.093 157 A HN 0.141 nan 8.150 nan 0.000 0.498 158 K N -0.888 119.526 120.400 0.025 0.000 4.310 158 K HA 0.229 4.552 4.320 0.005 0.000 0.185 158 K C 0.672 177.279 176.600 0.012 0.000 1.134 158 K CA 0.143 56.438 56.287 0.013 0.000 1.860 158 K CB -0.106 32.398 32.500 0.007 0.000 2.614 158 K HN 0.469 nan 8.250 nan 0.000 0.570 159 E N 1.663 121.870 120.200 0.012 0.000 2.381 159 E HA -0.046 4.307 4.350 0.005 0.000 0.198 159 E C -0.696 175.913 176.600 0.015 0.000 1.204 159 E CA 0.307 56.713 56.400 0.011 0.000 0.998 159 E CB -0.450 29.257 29.700 0.011 0.000 1.080 159 E HN 0.226 nan 8.360 nan 0.000 0.481 160 E N 0.603 120.814 120.200 0.019 0.000 2.259 160 E HA 0.183 4.536 4.350 0.005 0.000 0.281 160 E C -0.811 175.802 176.600 0.021 0.000 1.027 160 E CA -0.172 56.243 56.400 0.025 0.000 0.838 160 E CB 0.734 30.457 29.700 0.038 0.000 1.066 160 E HN -0.057 nan 8.360 nan 0.000 0.401 161 T N 2.766 117.332 114.554 0.021 0.000 3.041 161 T HA 0.823 5.176 4.350 0.005 0.000 0.321 161 T C -1.001 173.713 174.700 0.022 0.000 1.184 161 T CA -1.241 60.870 62.100 0.017 0.000 1.050 161 T CB 1.315 70.189 68.868 0.010 0.000 1.159 161 T HN 0.728 nan 8.240 nan 0.000 0.469 162 R N -0.224 120.290 120.500 0.024 0.000 3.625 162 R HA 0.341 4.684 4.340 0.005 0.000 0.272 162 R C -3.403 172.915 176.300 0.030 0.000 0.944 162 R CA -1.504 54.611 56.100 0.026 0.000 0.834 162 R CB -1.100 29.218 30.300 0.031 0.000 1.370 162 R HN 0.476 nan 8.270 nan 0.000 0.536 163 P HA 0.075 nan 4.420 nan 0.000 0.263 163 P C 0.307 177.635 177.300 0.048 0.000 1.247 163 P CA 0.379 63.497 63.100 0.031 0.000 0.876 163 P CB 0.702 32.416 31.700 0.023 0.000 0.928 164 G N 2.954 111.789 108.800 0.057 0.000 2.848 164 G HA2 -0.085 3.877 3.960 0.005 0.000 0.208 164 G HA3 -0.085 3.877 3.960 0.005 0.000 0.208 164 G C 0.417 175.400 174.900 0.139 0.000 1.152 164 G CA -0.094 45.062 45.100 0.095 0.000 0.789 164 G HN 0.402 nan 8.290 nan 0.000 0.531 165 E N 0.905 121.168 120.200 0.105 0.000 2.324 165 E HA 0.412 4.765 4.350 0.005 0.000 0.271 165 E C 0.499 177.199 176.600 0.167 0.000 1.028 165 E CA 0.263 56.739 56.400 0.128 0.000 0.890 165 E CB 0.653 30.391 29.700 0.064 0.000 1.004 165 E HN 0.045 nan 8.360 nan 0.000 0.431 166 R N 1.986 122.672 120.500 0.309 0.000 2.855 166 R HA 0.435 4.778 4.340 0.005 0.000 0.266 166 R C -0.815 175.658 176.300 0.288 0.000 1.034 166 R CA -0.797 55.428 56.100 0.207 0.000 0.944 166 R CB 1.679 32.023 30.300 0.074 0.000 1.219 166 R HN 0.515 nan 8.270 nan 0.000 0.474 167 E N 1.660 121.918 120.200 0.097 0.000 2.235 167 E HA 0.247 4.600 4.350 0.005 0.000 0.252 167 E C -0.865 175.742 176.600 0.012 0.000 0.886 167 E CA -0.380 56.095 56.400 0.125 0.000 0.767 167 E CB 1.261 30.990 29.700 0.049 0.000 1.205 167 E HN 0.348 nan 8.360 nan 0.000 0.421 168 L N 6.358 127.643 121.223 0.104 0.000 2.369 168 L HA 0.140 4.483 4.340 0.005 0.000 0.279 168 L C 1.110 178.008 176.870 0.046 0.000 1.108 168 L CA 0.034 54.876 54.840 0.003 0.000 0.852 168 L CB 0.640 42.759 42.059 0.099 0.000 1.169 168 L HN 0.740 nan 8.230 nan 0.000 0.452 169 L N 3.091 124.297 121.223 -0.028 0.000 2.202 169 L HA 0.151 4.494 4.340 0.005 0.000 0.205 169 L C 0.576 177.429 176.870 -0.030 0.000 1.083 169 L CA 0.752 55.565 54.840 -0.046 0.000 0.790 169 L CB 0.058 42.038 42.059 -0.132 0.000 0.942 169 L HN 0.634 nan 8.230 nan 0.000 0.452 170 E N -0.915 119.278 120.200 -0.011 0.000 2.356 170 E HA 0.649 5.002 4.350 0.005 0.000 0.275 170 E C -1.309 175.310 176.600 0.032 0.000 0.904 170 E CA -0.462 55.949 56.400 0.019 0.000 0.757 170 E CB 2.799 32.537 29.700 0.062 0.000 1.232 170 E HN 0.006 nan 8.360 nan 0.000 0.442 171 A N 3.082 125.890 122.820 -0.020 0.000 2.686 171 A HA 0.344 4.667 4.320 0.005 0.000 0.299 171 A C -0.964 176.514 177.584 -0.176 0.000 1.151 171 A CA -0.754 51.172 52.037 -0.185 0.000 0.851 171 A CB 0.331 19.332 19.000 0.001 0.000 1.448 171 A HN 0.583 nan 8.150 nan 0.000 0.404 172 R N 1.263 121.637 120.500 -0.210 0.000 2.807 172 R HA 0.884 5.227 4.340 0.005 0.000 0.276 172 R C -1.317 174.888 176.300 -0.158 0.000 0.979 172 R CA -0.853 55.164 56.100 -0.139 0.000 0.928 172 R CB 1.906 32.154 30.300 -0.088 0.000 1.191 172 R HN 0.494 nan 8.270 nan 0.000 0.471 173 L N 1.615 122.774 121.223 -0.107 0.000 2.313 173 L HA 0.428 4.771 4.340 0.005 0.000 0.283 173 L C -0.993 175.841 176.870 -0.059 0.000 1.013 173 L CA -0.489 54.304 54.840 -0.077 0.000 0.816 173 L CB 1.803 43.829 42.059 -0.055 0.000 1.236 173 L HN 0.786 nan 8.230 nan 0.000 0.419 174 Q N 3.828 123.600 119.800 -0.047 0.000 2.353 174 Q HA 0.574 4.916 4.340 0.005 0.000 0.268 174 Q C -1.962 174.023 176.000 -0.024 0.000 1.045 174 Q CA -0.802 54.974 55.803 -0.045 0.000 0.811 174 Q CB 2.571 31.272 28.738 -0.062 0.000 1.305 174 Q HN 0.567 nan 8.270 nan 0.000 0.447 175 V N 2.071 121.973 119.914 -0.021 0.000 2.448 175 V HA 0.782 4.904 4.120 0.005 0.000 0.295 175 V C -0.686 175.401 176.094 -0.013 0.000 1.025 175 V CA -0.641 61.654 62.300 -0.008 0.000 0.859 175 V CB 1.297 33.117 31.823 -0.004 0.000 0.988 175 V HN 0.808 nan 8.190 nan 0.000 0.431 176 A N 3.229 126.044 122.820 -0.008 0.000 2.332 176 A HA 0.617 4.940 4.320 0.005 0.000 0.300 176 A C -0.146 177.437 177.584 -0.001 0.000 1.153 176 A CA -0.546 51.484 52.037 -0.012 0.000 0.764 176 A CB 0.796 19.783 19.000 -0.021 0.000 1.174 176 A HN 0.877 nan 8.150 nan 0.000 0.467 177 E N 2.722 122.922 120.200 -0.001 0.000 1.999 177 E HA 0.327 4.680 4.350 0.005 0.000 0.296 177 E C 1.022 177.625 176.600 0.006 0.000 1.187 177 E CA 0.134 56.538 56.400 0.006 0.000 1.229 177 E CB -0.055 29.648 29.700 0.005 0.000 1.131 177 E HN 0.825 nan 8.360 nan 0.000 0.478 178 G N 1.410 110.214 108.800 0.008 0.000 2.683 178 G HA2 -0.148 3.815 3.960 0.005 0.000 0.260 178 G HA3 -0.148 3.815 3.960 0.005 0.000 0.260 178 G C 0.714 175.621 174.900 0.011 0.000 1.238 178 G CA -0.232 44.872 45.100 0.007 0.000 0.934 178 G HN 0.564 nan 8.290 nan 0.000 0.534 179 E N -0.464 119.741 120.200 0.009 0.000 2.122 179 E HA -0.014 4.338 4.350 0.005 0.000 0.190 179 E C 2.289 178.897 176.600 0.014 0.000 0.977 179 E CA 0.929 57.335 56.400 0.010 0.000 0.820 179 E CB -0.393 29.311 29.700 0.006 0.000 0.770 179 E HN 0.388 nan 8.360 nan 0.000 0.462 180 A N 1.193 124.022 122.820 0.015 0.000 2.259 180 A HA 0.255 4.577 4.320 0.005 0.000 0.212 180 A C 1.117 178.718 177.584 0.029 0.000 1.178 180 A CA 1.261 53.308 52.037 0.017 0.000 0.734 180 A CB -0.651 18.360 19.000 0.019 0.000 0.774 180 A HN 0.569 nan 8.150 nan 0.000 0.481 181 G N -2.317 106.502 108.800 0.032 0.000 2.381 181 G HA2 0.251 4.214 3.960 0.005 0.000 0.672 181 G HA3 0.251 4.214 3.960 0.005 0.000 0.672 181 G C -0.892 174.034 174.900 0.044 0.000 1.324 181 G CA -0.468 44.659 45.100 0.044 0.000 0.975 181 G HN 0.775 nan 8.290 nan 0.000 0.593 182 L N 1.088 122.341 121.223 0.049 0.000 2.455 182 L HA 0.525 4.868 4.340 0.005 0.000 0.272 182 L C 0.564 177.467 176.870 0.054 0.000 1.174 182 L CA 0.327 55.193 54.840 0.043 0.000 0.869 182 L CB 0.235 42.318 42.059 0.040 0.000 1.130 182 L HN 0.590 nan 8.230 nan 0.000 0.474 183 E N 3.915 124.140 120.200 0.041 0.000 2.222 183 E HA 0.459 4.812 4.350 0.005 0.000 0.267 183 E C -1.333 175.290 176.600 0.039 0.000 0.884 183 E CA -0.903 55.525 56.400 0.048 0.000 0.764 183 E CB 2.480 32.201 29.700 0.034 0.000 1.169 183 E HN 0.321 nan 8.360 nan 0.000 0.413 184 V N 3.259 123.206 119.914 0.056 0.000 2.384 184 V HA 0.376 4.499 4.120 0.005 0.000 0.287 184 V C -0.218 175.918 176.094 0.069 0.000 1.020 184 V CA -0.615 61.714 62.300 0.049 0.000 0.850 184 V CB 1.197 33.053 31.823 0.054 0.000 0.987 184 V HN 0.534 nan 8.190 nan 0.000 0.436 185 R N 5.149 125.675 120.500 0.043 0.000 2.437 185 R HA 0.684 5.027 4.340 0.005 0.000 0.310 185 R C -1.289 175.036 176.300 0.043 0.000 0.955 185 R CA -0.614 55.520 56.100 0.057 0.000 0.851 185 R CB 1.869 32.178 30.300 0.015 0.000 1.161 185 R HN 0.575 nan 8.270 nan 0.000 0.446 186 L N 3.786 125.064 121.223 0.092 0.000 2.287 186 L HA 0.440 4.783 4.340 0.005 0.000 0.287 186 L C -0.898 175.917 176.870 -0.092 0.000 1.022 186 L CA -0.897 53.911 54.840 -0.053 0.000 0.814 186 L CB 0.886 42.982 42.059 0.061 0.000 1.217 186 L HN 0.562 nan 8.230 nan 0.000 0.420 187 Y N 3.842 123.858 120.300 -0.473 0.000 2.393 187 Y HA 0.641 5.194 4.550 0.005 0.000 0.341 187 Y C -1.340 174.202 175.900 -0.597 0.000 0.988 187 Y CA -0.783 57.119 58.100 -0.330 0.000 1.078 187 Y CB 1.418 39.760 38.460 -0.196 0.000 1.203 187 Y HN 0.311 nan 8.280 nan 0.000 0.453 188 F N 5.372 125.004 119.950 -0.531 0.000 2.557 188 F HA 0.569 5.099 4.527 0.004 0.000 0.316 188 F C -0.499 175.071 175.800 -0.384 0.000 1.141 188 F CA -0.823 56.984 58.000 -0.321 0.000 0.922 188 F CB 2.020 40.903 39.000 -0.195 0.000 1.194 188 F HN 0.382 nan 8.300 nan 0.000 0.443 189 R N 1.750 122.241 120.500 -0.016 0.000 2.532 189 R HA 0.842 5.185 4.340 0.005 0.000 0.297 189 R C -0.943 175.362 176.300 0.008 0.000 0.984 189 R CA -0.616 55.463 56.100 -0.035 0.000 0.884 189 R CB 1.961 32.069 30.300 -0.320 0.000 1.182 189 R HN 0.931 nan 8.270 nan 0.000 0.442 190 G N 1.870 110.655 108.800 -0.025 0.000 2.646 190 G HA2 0.109 4.072 3.960 0.005 0.000 0.291 190 G HA3 0.109 4.072 3.960 0.005 0.000 0.291 190 G C -0.491 174.299 174.900 -0.183 0.000 1.445 190 G CA -0.644 44.266 45.100 -0.316 0.000 0.814 190 G HN 0.576 nan 8.290 nan 0.000 0.495 191 K N -0.649 119.678 120.400 -0.121 0.000 2.020 191 K HA -0.065 4.258 4.320 0.005 0.000 0.212 191 K C 1.058 177.625 176.600 -0.055 0.000 1.050 191 K CA 2.073 58.357 56.287 -0.006 0.000 0.929 191 K CB -0.209 32.282 32.500 -0.016 0.000 0.714 191 K HN 0.764 nan 8.250 nan 0.000 0.443 192 S N -1.948 113.617 115.700 -0.225 0.000 2.596 192 S HA 0.561 5.034 4.470 0.005 0.000 0.270 192 S C -1.050 173.311 174.600 -0.399 0.000 1.155 192 S CA -1.163 56.959 58.200 -0.130 0.000 0.827 192 S CB 1.088 64.290 63.200 0.004 0.000 1.130 192 S HN 0.047 nan 8.310 nan 0.000 0.467 193 F N 0.356 120.334 119.950 0.047 0.000 2.577 193 F HA 0.647 5.177 4.527 0.005 0.000 0.318 193 F C -0.300 175.488 175.800 -0.020 0.000 1.065 193 F CA -1.135 56.842 58.000 -0.040 0.000 0.929 193 F CB 1.086 40.025 39.000 -0.103 0.000 1.237 193 F HN 0.417 nan 8.300 nan 0.000 0.468 194 L N 1.800 123.117 121.223 0.157 0.000 2.473 194 L HA 0.264 4.607 4.340 0.005 0.000 0.268 194 L C 0.416 177.334 176.870 0.080 0.000 1.215 194 L CA -0.247 54.657 54.840 0.108 0.000 0.823 194 L CB 0.163 42.291 42.059 0.114 0.000 1.099 194 L HN 0.491 nan 8.230 nan 0.000 0.483 195 R N 1.021 121.555 120.500 0.057 0.000 2.401 195 R HA 0.384 4.727 4.340 0.005 0.000 0.299 195 R C 1.013 177.313 176.300 -0.001 0.000 1.064 195 R CA 0.691 56.808 56.100 0.028 0.000 1.000 195 R CB 0.050 30.370 30.300 0.033 0.000 0.973 195 R HN 0.886 nan 8.270 nan 0.000 0.438 196 G N 1.568 110.337 108.800 -0.051 0.000 2.225 196 G HA2 -0.390 3.573 3.960 0.005 0.000 0.254 196 G HA3 -0.390 3.573 3.960 0.005 0.000 0.254 196 G C 0.928 175.765 174.900 -0.106 0.000 0.988 196 G CA 0.510 45.569 45.100 -0.069 0.000 0.625 196 G HN 0.660 nan 8.290 nan 0.000 0.527 197 Q N 0.286 120.025 119.800 -0.101 0.000 2.014 197 Q HA -0.136 4.207 4.340 0.005 0.000 0.207 197 Q C 2.775 178.564 176.000 -0.351 0.000 0.993 197 Q CA 2.929 58.665 55.803 -0.112 0.000 0.850 197 Q CB -0.281 28.432 28.738 -0.041 0.000 0.916 197 Q HN 0.603 nan 8.270 nan 0.000 0.417 198 V N 1.017 120.571 119.914 -0.600 0.000 2.282 198 V HA -0.318 3.805 4.120 0.005 0.000 0.249 198 V C 2.366 178.086 176.094 -0.623 0.000 1.057 198 V CA 2.366 64.139 62.300 -0.878 0.000 1.032 198 V CB -0.655 30.486 31.823 -1.137 0.000 0.645 198 V HN 0.380 nan 8.190 nan 0.000 0.447 199 R N 0.115 120.367 120.500 -0.413 0.000 2.120 199 R HA -0.076 4.267 4.340 0.005 0.000 0.234 199 R C 2.452 178.599 176.300 -0.255 0.000 1.123 199 R CA 1.282 57.203 56.100 -0.298 0.000 0.975 199 R CB -0.739 29.460 30.300 -0.168 0.000 0.866 199 R HN 0.608 nan 8.270 nan 0.000 0.446 200 G N 1.059 109.743 108.800 -0.193 0.000 2.414 200 G HA2 -0.247 3.716 3.960 0.005 0.000 0.215 200 G HA3 -0.247 3.716 3.960 0.005 0.000 0.215 200 G C 1.453 176.285 174.900 -0.113 0.000 1.188 200 G CA 0.538 45.611 45.100 -0.045 0.000 0.783 200 G HN 0.117 nan 8.290 nan 0.000 0.537 201 M N 0.073 119.419 119.600 -0.424 0.000 2.080 201 M HA -0.100 4.383 4.480 0.005 0.000 0.260 201 M C 2.701 178.792 176.300 -0.347 0.000 1.068 201 M CA 1.075 55.975 55.300 -0.667 0.000 1.109 201 M CB -0.430 31.659 32.600 -0.852 0.000 1.342 201 M HN 0.112 nan 8.290 nan 0.000 0.405 202 V N 0.173 119.872 119.914 -0.359 0.000 2.332 202 V HA -0.211 3.912 4.120 0.005 0.000 0.248 202 V C 2.549 178.497 176.094 -0.242 0.000 1.055 202 V CA 2.196 64.316 62.300 -0.301 0.000 1.038 202 V CB -1.607 29.862 31.823 -0.591 0.000 0.651 202 V HN 0.654 nan 8.190 nan 0.000 0.450 203 G N -0.045 108.629 108.800 -0.209 0.000 2.422 203 G HA2 -0.259 3.704 3.960 0.005 0.000 0.218 203 G HA3 -0.259 3.704 3.960 0.005 0.000 0.218 203 G C 1.796 176.664 174.900 -0.053 0.000 1.140 203 G CA 1.576 46.603 45.100 -0.122 0.000 0.775 203 G HN 0.580 nan 8.290 nan 0.000 0.545 204 T N -0.433 114.112 114.554 -0.015 0.000 2.896 204 T HA 0.083 4.435 4.350 0.005 0.000 0.263 204 T C 2.441 177.147 174.700 0.011 0.000 1.050 204 T CA 0.768 62.892 62.100 0.040 0.000 1.140 204 T CB -0.309 68.664 68.868 0.175 0.000 0.877 204 T HN 0.167 nan 8.240 nan 0.000 0.457 205 L N 0.238 121.449 121.223 -0.020 0.000 2.131 205 L HA 0.003 4.345 4.340 0.005 0.000 0.210 205 L C 2.834 179.694 176.870 -0.017 0.000 1.092 205 L CA 0.705 55.538 54.840 -0.012 0.000 0.759 205 L CB -0.651 41.405 42.059 -0.006 0.000 0.903 205 L HN 0.253 nan 8.230 nan 0.000 0.435 206 L N 0.095 121.296 121.223 -0.037 0.000 2.093 206 L HA -0.183 4.160 4.340 0.005 0.000 0.208 206 L C 2.485 179.340 176.870 -0.026 0.000 1.085 206 L CA 1.835 56.654 54.840 -0.036 0.000 0.755 206 L CB -0.717 41.308 42.059 -0.058 0.000 0.904 206 L HN 0.380 nan 8.230 nan 0.000 0.435 207 E N -1.014 119.174 120.200 -0.020 0.000 2.110 207 E HA -0.182 4.170 4.350 0.005 0.000 0.193 207 E C 2.195 178.791 176.600 -0.007 0.000 0.988 207 E CA 1.082 57.474 56.400 -0.013 0.000 0.804 207 E CB 0.045 29.743 29.700 -0.004 0.000 0.745 207 E HN 0.295 nan 8.360 nan 0.000 0.458 208 V N 0.922 120.835 119.914 -0.001 0.000 2.295 208 V HA -0.218 3.905 4.120 0.005 0.000 0.246 208 V C 2.404 178.496 176.094 -0.004 0.000 1.049 208 V CA 2.057 64.358 62.300 0.002 0.000 1.024 208 V CB -1.007 30.821 31.823 0.009 0.000 0.648 208 V HN 0.420 nan 8.190 nan 0.000 0.447 209 G N -0.714 108.081 108.800 -0.008 0.000 2.462 209 G HA2 -0.146 3.817 3.960 0.005 0.000 0.220 209 G HA3 -0.146 3.817 3.960 0.005 0.000 0.220 209 G C 1.135 176.025 174.900 -0.016 0.000 1.121 209 G CA 1.088 46.182 45.100 -0.010 0.000 0.758 209 G HN 0.441 nan 8.290 nan 0.000 0.559 210 L N -0.774 120.437 121.223 -0.020 0.000 2.591 210 L HA 0.615 4.958 4.340 0.005 0.000 0.197 210 L C 1.132 177.992 176.870 -0.017 0.000 1.537 210 L CA -0.087 54.738 54.840 -0.024 0.000 3.045 210 L CB -0.149 41.890 42.059 -0.033 0.000 2.859 210 L HN 0.084 nan 8.230 nan 0.000 0.957 211 G N 0.344 109.134 108.800 -0.017 0.000 2.609 211 G HA2 0.593 4.555 3.960 0.005 0.000 0.308 211 G HA3 0.593 4.555 3.960 0.005 0.000 0.308 211 G C -1.494 173.400 174.900 -0.009 0.000 1.369 211 G CA -0.131 44.962 45.100 -0.011 0.000 0.958 211 G HN 0.294 nan 8.290 nan 0.000 0.499 212 K N 2.910 123.307 120.400 -0.005 0.000 2.577 212 K HA 0.120 4.443 4.320 0.005 0.000 0.267 212 K C -0.228 176.373 176.600 0.001 0.000 0.979 212 K CA -0.798 55.487 56.287 -0.002 0.000 0.942 212 K CB 1.123 33.624 32.500 0.001 0.000 1.343 212 K HN 0.789 nan 8.250 nan 0.000 0.436 213 R N 3.468 123.968 120.500 0.000 0.000 2.820 213 R HA -0.132 4.210 4.340 0.005 0.000 0.244 213 R C -2.075 174.228 176.300 0.005 0.000 0.843 213 R CA -0.487 55.614 56.100 0.001 0.000 1.065 213 R CB -0.936 29.365 30.300 0.001 0.000 0.915 213 R HN 0.418 nan 8.270 nan 0.000 0.407 214 P HA -0.185 nan 4.420 nan 0.000 0.278 214 P C -1.609 175.699 177.300 0.013 0.000 1.271 214 P CA -0.556 62.548 63.100 0.007 0.000 0.860 214 P CB -0.078 31.624 31.700 0.005 0.000 0.864 215 P HA -0.246 nan 4.420 nan 0.000 0.218 215 P C 1.365 178.679 177.300 0.023 0.000 1.146 215 P CA 1.832 64.944 63.100 0.021 0.000 0.820 215 P CB -0.430 31.281 31.700 0.018 0.000 0.778 216 E N 0.185 120.395 120.200 0.016 0.000 2.136 216 E HA -0.286 4.067 4.350 0.005 0.000 0.202 216 E C 1.908 178.516 176.600 0.013 0.000 1.019 216 E CA 1.932 58.340 56.400 0.013 0.000 0.819 216 E CB -1.466 28.239 29.700 0.007 0.000 0.739 216 E HN 0.341 nan 8.360 nan 0.000 0.458 217 S N 1.613 117.321 115.700 0.014 0.000 2.420 217 S HA -0.129 4.344 4.470 0.005 0.000 0.237 217 S C 2.028 176.641 174.600 0.020 0.000 1.023 217 S CA 1.085 59.291 58.200 0.011 0.000 0.991 217 S CB -0.534 62.673 63.200 0.011 0.000 0.792 217 S HN 0.261 nan 8.310 nan 0.000 0.488 218 L N 1.853 123.105 121.223 0.048 0.000 2.275 218 L HA -0.094 4.249 4.340 0.005 0.000 0.215 218 L C 2.569 179.462 176.870 0.038 0.000 1.119 218 L CA 1.629 56.523 54.840 0.091 0.000 0.790 218 L CB -0.996 41.145 42.059 0.136 0.000 0.919 218 L HN 0.628 nan 8.230 nan 0.000 0.443 219 K N 0.578 120.985 120.400 0.012 0.000 2.148 219 K HA -0.060 4.263 4.320 0.005 0.000 0.204 219 K C 2.206 178.788 176.600 -0.031 0.000 1.050 219 K CA 1.225 57.507 56.287 -0.007 0.000 0.942 219 K CB -0.325 32.177 32.500 0.003 0.000 0.724 219 K HN 0.142 nan 8.250 nan 0.000 0.446 220 A N 2.635 125.434 122.820 -0.035 0.000 1.877 220 A HA -0.136 4.187 4.320 0.005 0.000 0.216 220 A C 2.305 179.831 177.584 -0.097 0.000 1.186 220 A CA 1.722 53.726 52.037 -0.054 0.000 0.620 220 A CB -0.655 18.317 19.000 -0.047 0.000 0.822 220 A HN 0.452 nan 8.150 nan 0.000 0.443 221 I N -2.105 118.386 120.570 -0.132 0.000 2.361 221 I HA -0.139 4.034 4.170 0.005 0.000 0.251 221 I C 1.741 177.686 176.117 -0.287 0.000 1.133 221 I CA 1.080 62.222 61.300 -0.262 0.000 1.413 221 I CB -1.051 36.697 38.000 -0.421 0.000 1.073 221 I HN 0.117 nan 8.210 nan 0.000 0.424 222 L N 0.528 121.640 121.223 -0.185 0.000 2.131 222 L HA -0.021 4.322 4.340 0.005 0.000 0.206 222 L C 2.494 179.291 176.870 -0.121 0.000 1.087 222 L CA 1.529 56.260 54.840 -0.181 0.000 0.767 222 L CB -1.286 40.665 42.059 -0.180 0.000 0.917 222 L HN 0.464 nan 8.230 nan 0.000 0.441 223 K N -0.610 119.740 120.400 -0.084 0.000 1.973 223 K HA -0.166 4.157 4.320 0.005 0.000 0.210 223 K C 1.997 178.557 176.600 -0.067 0.000 1.045 223 K CA 2.081 58.334 56.287 -0.057 0.000 0.937 223 K CB -0.075 32.400 32.500 -0.041 0.000 0.721 223 K HN 0.423 nan 8.250 nan 0.000 0.438 224 T N -2.161 112.346 114.554 -0.079 0.000 2.985 224 T HA 0.098 4.451 4.350 0.005 0.000 0.266 224 T C 1.014 175.660 174.700 -0.090 0.000 1.076 224 T CA 0.939 62.994 62.100 -0.075 0.000 1.135 224 T CB -0.231 68.593 68.868 -0.073 0.000 0.890 224 T HN 0.427 nan 8.240 nan 0.000 0.480 225 A N 1.074 123.816 122.820 -0.130 0.000 2.869 225 A HA -0.138 4.185 4.320 0.005 0.000 0.280 225 A C 0.128 177.631 177.584 -0.135 0.000 1.458 225 A CA 0.813 52.762 52.037 -0.147 0.000 0.776 225 A CB -2.624 16.322 19.000 -0.091 0.000 1.028 225 A HN 0.751 nan 8.150 nan 0.000 0.547 226 D N -0.564 119.747 120.400 -0.148 0.000 2.396 226 D HA 0.381 5.024 4.640 0.005 0.000 0.225 226 D C 1.198 177.410 176.300 -0.145 0.000 1.121 226 D CA -0.329 53.600 54.000 -0.118 0.000 0.853 226 D CB 0.518 41.262 40.800 -0.093 0.000 1.043 226 D HN 0.385 nan 8.370 nan 0.000 0.500 227 R N 3.432 123.859 120.500 -0.122 0.000 2.133 227 R HA -0.190 4.153 4.340 0.005 0.000 0.247 227 R C 1.328 177.575 176.300 -0.089 0.000 1.151 227 R CA 1.363 57.395 56.100 -0.113 0.000 0.971 227 R CB 0.123 30.384 30.300 -0.064 0.000 0.866 227 R HN 0.419 nan 8.270 nan 0.000 0.447 228 R N 0.050 120.508 120.500 -0.069 0.000 2.293 228 R HA -0.054 4.288 4.340 0.005 0.000 0.219 228 R C 1.892 178.159 176.300 -0.055 0.000 1.091 228 R CA 0.696 56.766 56.100 -0.051 0.000 1.004 228 R CB -0.073 30.203 30.300 -0.040 0.000 0.865 228 R HN 0.312 nan 8.270 nan 0.000 0.469 229 L N -0.090 121.084 121.223 -0.082 0.000 2.529 229 L HA 0.183 4.526 4.340 0.005 0.000 0.223 229 L C 1.051 177.878 176.870 -0.072 0.000 1.113 229 L CA -0.375 54.418 54.840 -0.078 0.000 0.861 229 L CB -0.002 41.997 42.059 -0.100 0.000 1.012 229 L HN 0.138 nan 8.230 nan 0.000 0.461 230 A N -0.316 122.454 122.820 -0.083 0.000 2.240 230 A HA 0.599 4.922 4.320 0.005 0.000 0.292 230 A C 0.530 178.123 177.584 0.015 0.000 1.121 230 A CA 0.200 52.225 52.037 -0.020 0.000 0.851 230 A CB 0.140 19.132 19.000 -0.015 0.000 1.167 230 A HN 0.182 nan 8.150 nan 0.000 0.503 231 G N -1.111 107.719 108.800 0.049 0.000 2.532 231 G HA2 0.598 4.561 3.960 0.005 0.000 0.291 231 G HA3 0.598 4.561 3.960 0.005 0.000 0.291 231 G C -2.518 172.390 174.900 0.014 0.000 1.349 231 G CA -1.247 43.866 45.100 0.021 0.000 1.038 231 G HN 0.641 nan 8.290 nan 0.000 0.518 232 P HA 0.193 nan 4.420 nan 0.000 0.274 232 P C -0.066 177.222 177.300 -0.019 0.000 1.231 232 P CA -0.119 62.978 63.100 -0.006 0.000 0.790 232 P CB 0.891 32.588 31.700 -0.005 0.000 0.951 233 T N 0.996 115.538 114.554 -0.019 0.000 2.928 233 T HA 0.331 4.684 4.350 0.005 0.000 0.305 233 T C 0.403 175.067 174.700 -0.061 0.000 1.035 233 T CA -0.094 61.980 62.100 -0.044 0.000 1.145 233 T CB -0.303 68.548 68.868 -0.028 0.000 0.963 233 T HN 0.499 nan 8.240 nan 0.000 0.545 234 A N 6.699 129.442 122.820 -0.129 0.000 2.407 234 A HA 0.509 4.832 4.320 0.005 0.000 0.248 234 A C -2.173 175.403 177.584 -0.012 0.000 1.082 234 A CA -1.307 50.645 52.037 -0.141 0.000 0.785 234 A CB -0.252 18.472 19.000 -0.459 0.000 1.020 234 A HN 0.615 nan 8.150 nan 0.000 0.489 235 P HA 0.125 nan 4.420 nan 0.000 0.267 235 P C 0.712 178.063 177.300 0.085 0.000 1.200 235 P CA 0.759 63.913 63.100 0.090 0.000 0.772 235 P CB 0.733 32.502 31.700 0.114 0.000 0.855 236 A N 3.409 126.276 122.820 0.079 0.000 1.969 236 A HA -0.206 4.117 4.320 0.005 0.000 0.218 236 A C 1.782 179.310 177.584 -0.092 0.000 1.169 236 A CA 1.396 53.448 52.037 0.024 0.000 0.635 236 A CB -1.504 17.509 19.000 0.021 0.000 0.810 236 A HN 0.784 nan 8.150 nan 0.000 0.445 237 H N -1.383 117.668 119.070 -0.031 0.000 2.543 237 H HA 0.038 4.596 4.556 0.003 0.000 0.286 237 H C 1.506 176.807 175.328 -0.045 0.000 1.037 237 H CA 1.202 57.218 56.048 -0.054 0.000 1.250 237 H CB -0.469 29.390 29.762 0.161 0.000 1.373 237 H HN 0.357 nan 8.280 nan 0.000 0.580 238 G N 0.903 109.407 108.800 -0.493 0.000 3.126 238 G HA2 0.204 4.167 3.960 0.005 0.000 0.224 238 G HA3 0.204 4.167 3.960 0.005 0.000 0.224 238 G C 0.154 174.580 174.900 -0.790 0.000 1.142 238 G CA -0.310 44.383 45.100 -0.678 0.000 0.759 238 G HN 0.283 nan 8.290 nan 0.000 0.550 239 L N 0.823 121.801 121.223 -0.407 0.000 2.307 239 L HA 0.679 5.021 4.340 0.005 0.000 0.282 239 L C -1.477 175.339 176.870 -0.091 0.000 1.051 239 L CA -1.362 53.466 54.840 -0.021 0.000 0.804 239 L CB 0.970 43.136 42.059 0.177 0.000 1.197 239 L HN 0.138 nan 8.230 nan 0.000 0.431 240 Y N 4.369 124.780 120.300 0.185 0.000 2.421 240 Y HA 0.340 4.893 4.550 0.005 0.000 0.339 240 Y C -0.813 175.162 175.900 0.126 0.000 0.996 240 Y CA -0.657 57.547 58.100 0.173 0.000 1.046 240 Y CB 1.631 40.157 38.460 0.110 0.000 1.226 240 Y HN 0.514 nan 8.280 nan 0.000 0.445 241 F N 3.590 123.551 119.950 0.018 0.000 2.444 241 F HA 0.347 4.877 4.527 0.004 0.000 0.360 241 F C 0.198 175.894 175.800 -0.173 0.000 1.106 241 F CA -0.108 57.671 58.000 -0.367 0.000 1.170 241 F CB 0.691 39.472 39.000 -0.365 0.000 1.113 241 F HN 0.404 nan 8.300 nan 0.000 0.521 242 V N 4.653 124.228 119.914 -0.565 0.000 2.300 242 V HA -0.010 4.113 4.120 0.005 0.000 0.241 242 V C 0.280 176.264 176.094 -0.185 0.000 1.034 242 V CA 1.693 63.858 62.300 -0.224 0.000 1.021 242 V CB -0.618 31.159 31.823 -0.077 0.000 0.662 242 V HN 0.869 nan 8.190 nan 0.000 0.458 243 E N -1.191 118.759 120.200 -0.415 0.000 2.427 243 E HA 0.643 4.996 4.350 0.005 0.000 0.279 243 E C -1.224 175.294 176.600 -0.136 0.000 1.120 243 E CA -0.517 55.840 56.400 -0.071 0.000 0.869 243 E CB 1.661 31.390 29.700 0.048 0.000 1.393 243 E HN 0.180 nan 8.360 nan 0.000 0.443 244 A N 0.364 123.156 122.820 -0.046 0.000 2.454 244 A HA 0.907 5.229 4.320 0.005 0.000 0.302 244 A C -1.119 176.068 177.584 -0.661 0.000 1.079 244 A CA -0.210 51.649 52.037 -0.297 0.000 0.731 244 A CB 1.826 20.769 19.000 -0.095 0.000 1.299 244 A HN 0.892 nan 8.150 nan 0.000 0.413 245 A N 0.539 122.645 122.820 -1.190 0.000 2.355 245 A HA 0.826 5.148 4.320 0.005 0.000 0.324 245 A C -1.449 175.587 177.584 -0.914 0.000 1.117 245 A CA -0.360 51.052 52.037 -1.042 0.000 0.785 245 A CB 0.693 18.774 19.000 -1.531 0.000 1.254 245 A HN 0.804 nan 8.150 nan 0.000 0.453 246 Y N 1.184 121.368 120.300 -0.194 0.000 2.536 246 Y HA 0.556 5.108 4.550 0.005 0.000 0.347 246 Y C -1.978 173.912 175.900 -0.015 0.000 1.000 246 Y CA -2.129 55.946 58.100 -0.041 0.000 1.051 246 Y CB 1.693 40.240 38.460 0.145 0.000 1.259 246 Y HN 0.549 nan 8.280 nan 0.000 0.468 247 P HA 0.031 nan 4.420 nan 0.000 0.271 247 P C -0.645 176.731 177.300 0.127 0.000 1.218 247 P CA -0.309 62.857 63.100 0.111 0.000 0.780 247 P CB 1.023 32.778 31.700 0.092 0.000 0.901 248 E N 2.336 122.588 120.200 0.087 0.000 2.498 248 E HA -0.003 4.350 4.350 0.005 0.000 0.252 248 E C 0.184 176.828 176.600 0.072 0.000 1.025 248 E CA 1.014 57.457 56.400 0.071 0.000 0.938 248 E CB -0.391 29.339 29.700 0.051 0.000 0.947 248 E HN 0.386 nan 8.360 nan 0.000 0.478 249 E N 0.000 120.244 120.200 0.073 0.000 2.725 249 E HA 0.000 4.353 4.350 0.005 0.000 0.291 249 E CA 0.000 56.444 56.400 0.073 0.000 0.976 249 E CB 0.000 29.730 29.700 0.050 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440