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 2iub_1_F DATA FIRST_RESID 5 DATA SEQUENCE RLSAKKGLPP GTLVYTGKYR EDFEIEVMNY SIEEFREFKT TDVESVLPFR DATA SEQUENCE DSSTPTWINI TGIHRTDVVQ RVGEFFGIHP LVLEDILNVH QRPKVEFFEN DATA SEQUENCE YVFIVLKMFT YDKNLHELES EQVSLILTKN CVLMFQEKIG DVFDPVRERI DATA SEQUENCE RYNRGIIRKK RADYLLYSLI DALVDDYFVL LEKIDDEIDV LEEEVLERPE DATA SEQUENCE KETVQRTHQL KRNLVELRKT IWPLREVLSS LYRDVPPLIE KETVPYFRDV DATA SEQUENCE YDHTIQIADT VETFRDIVSG LLDVYLSSVS NKTNEVMKVL TIIATIFMPL DATA SEQUENCE TFIAGIYGMX XXYMPELRWK WGYPVVLAVM GVIAVIMVVY FKKKK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.242 176.300 -0.096 0.000 0.893 5 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 5 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 6 L N 0.092 121.241 121.223 -0.123 0.000 2.256 6 L HA 0.470 4.810 4.340 0.001 0.000 0.261 6 L C 0.193 176.962 176.870 -0.168 0.000 1.022 6 L CA -0.341 54.351 54.840 -0.246 0.000 0.828 6 L CB 2.274 44.223 42.059 -0.182 0.000 1.374 6 L HN 0.708 nan 8.230 nan 0.000 0.436 7 S N 1.500 117.080 115.700 -0.201 0.000 3.772 7 S HA 0.281 4.752 4.470 0.001 0.000 0.191 7 S C -0.070 174.525 174.600 -0.008 0.000 1.060 7 S CA 0.027 58.206 58.200 -0.035 0.000 1.051 7 S CB -1.213 61.983 63.200 -0.007 0.000 1.578 7 S HN 0.543 nan 8.310 nan 0.000 0.481 8 A N 3.477 126.295 122.820 -0.003 0.000 2.359 8 A HA 0.705 5.026 4.320 0.001 0.000 0.303 8 A C -0.200 177.393 177.584 0.015 0.000 1.066 8 A CA -1.030 51.011 52.037 0.007 0.000 0.730 8 A CB 1.075 20.074 19.000 -0.003 0.000 1.211 8 A HN 0.650 nan 8.150 nan 0.000 0.439 9 K N 2.239 122.651 120.400 0.020 0.000 3.262 9 K HA 0.248 4.568 4.320 0.001 0.000 0.166 9 K C -0.287 176.322 176.600 0.014 0.000 1.091 9 K CA -0.796 55.501 56.287 0.017 0.000 0.798 9 K CB 0.688 33.200 32.500 0.019 0.000 0.953 9 K HN 0.462 nan 8.250 nan 0.000 0.588 10 K N 0.323 120.730 120.400 0.012 0.000 2.107 10 K HA 0.355 4.675 4.320 0.001 0.000 0.251 10 K C 0.605 177.211 176.600 0.010 0.000 1.012 10 K CA 0.583 56.876 56.287 0.011 0.000 0.920 10 K CB 0.369 32.875 32.500 0.009 0.000 1.033 10 K HN 0.526 nan 8.250 nan 0.000 0.478 11 G N 1.023 109.829 108.800 0.010 0.000 2.366 11 G HA2 -0.231 3.729 3.960 0.001 0.000 0.299 11 G HA3 -0.231 3.729 3.960 0.001 0.000 0.299 11 G C -0.481 174.424 174.900 0.009 0.000 1.020 11 G CA 0.680 45.786 45.100 0.009 0.000 1.026 11 G HN 0.461 nan 8.290 nan 0.000 0.512 12 L N -0.372 120.857 121.223 0.009 0.000 2.342 12 L HA 0.533 4.874 4.340 0.001 0.000 0.271 12 L C -1.792 175.082 176.870 0.006 0.000 1.008 12 L CA -2.463 52.381 54.840 0.007 0.000 0.818 12 L CB 1.887 43.950 42.059 0.007 0.000 1.296 12 L HN -0.069 nan 8.230 nan 0.000 0.427 13 P HA 0.166 nan 4.420 nan 0.000 0.271 13 P C -2.073 175.226 177.300 -0.001 0.000 1.218 13 P CA -1.052 62.051 63.100 0.005 0.000 0.780 13 P CB 0.068 31.771 31.700 0.005 0.000 0.901 14 P HA -0.245 nan 4.420 nan 0.000 0.222 14 P C 1.294 178.572 177.300 -0.036 0.000 1.157 14 P CA 2.259 65.352 63.100 -0.010 0.000 0.905 14 P CB -0.392 31.308 31.700 0.001 0.000 0.792 15 G N -2.259 106.520 108.800 -0.036 0.000 3.026 15 G HA2 -0.018 3.942 3.960 0.001 0.000 0.208 15 G HA3 -0.018 3.942 3.960 0.001 0.000 0.208 15 G C 0.101 174.971 174.900 -0.052 0.000 1.169 15 G CA 0.090 45.153 45.100 -0.061 0.000 0.788 15 G HN 0.220 nan 8.290 nan 0.000 0.533 16 T N 2.919 117.454 114.554 -0.033 0.000 2.752 16 T HA 0.265 4.616 4.350 0.001 0.000 0.295 16 T C 0.148 174.836 174.700 -0.020 0.000 0.923 16 T CA -0.319 61.770 62.100 -0.019 0.000 1.112 16 T CB 1.259 70.123 68.868 -0.006 0.000 0.884 16 T HN -0.157 nan 8.240 nan 0.000 0.525 17 L N 5.469 126.682 121.223 -0.016 0.000 2.387 17 L HA 0.302 4.642 4.340 0.001 0.000 0.267 17 L C -0.033 176.851 176.870 0.024 0.000 1.197 17 L CA -0.125 54.710 54.840 -0.008 0.000 1.070 17 L CB -1.085 40.965 42.059 -0.014 0.000 1.349 17 L HN 0.378 nan 8.230 nan 0.000 0.422 18 V N 2.618 122.552 119.914 0.033 0.000 2.398 18 V HA 0.247 4.367 4.120 0.001 0.000 0.286 18 V C -0.215 175.940 176.094 0.101 0.000 1.026 18 V CA -0.953 61.384 62.300 0.062 0.000 0.868 18 V CB 1.764 33.607 31.823 0.034 0.000 0.982 18 V HN 0.473 nan 8.190 nan 0.000 0.443 19 Y N 4.367 124.678 120.300 0.019 0.000 2.531 19 Y HA 0.289 4.839 4.550 0.001 0.000 0.347 19 Y C 1.441 177.358 175.900 0.029 0.000 1.024 19 Y CA -0.322 57.795 58.100 0.028 0.000 1.306 19 Y CB 1.175 39.680 38.460 0.074 0.000 1.149 19 Y HN 0.788 nan 8.280 nan 0.000 0.527 20 T N 2.092 116.360 114.554 -0.477 0.000 3.235 20 T HA 0.356 4.706 4.350 0.001 0.000 0.251 20 T C 1.010 175.329 174.700 -0.635 0.000 1.060 20 T CA 0.062 61.918 62.100 -0.407 0.000 0.949 20 T CB -0.450 68.309 68.868 -0.182 0.000 1.020 20 T HN 0.722 nan 8.240 nan 0.000 0.564 21 G N 1.968 109.816 108.800 -1.587 0.000 2.735 21 G HA2 0.424 4.385 3.960 0.001 0.000 0.192 21 G HA3 0.424 4.385 3.960 0.001 0.000 0.192 21 G C 0.623 175.298 174.900 -0.375 0.000 1.547 21 G CA 0.070 44.548 45.100 -1.037 0.000 1.080 21 G HN 0.489 nan 8.290 nan 0.000 0.569 22 K N -1.857 118.515 120.400 -0.046 0.000 2.613 22 K HA 0.091 4.412 4.320 0.001 0.000 0.209 22 K C -1.099 175.389 176.600 -0.187 0.000 1.556 22 K CA -0.243 55.946 56.287 -0.163 0.000 1.017 22 K CB 0.321 32.606 32.500 -0.358 0.000 1.291 22 K HN 0.371 nan 8.250 nan 0.000 0.629 23 Y N 2.339 122.823 120.300 0.306 0.000 2.404 23 Y HA 0.433 4.983 4.550 0.001 0.000 0.344 23 Y C 0.805 176.719 175.900 0.023 0.000 0.970 23 Y CA -0.646 57.548 58.100 0.156 0.000 1.180 23 Y CB 1.351 39.902 38.460 0.152 0.000 1.138 23 Y HN -0.083 nan 8.280 nan 0.000 0.510 24 R N 1.700 122.155 120.500 -0.075 0.000 2.565 24 R HA 0.119 4.459 4.340 0.001 0.000 0.347 24 R C 0.647 176.612 176.300 -0.559 0.000 1.010 24 R CA -0.045 55.650 56.100 -0.675 0.000 1.126 24 R CB 0.668 30.714 30.300 -0.422 0.000 1.331 24 R HN 0.694 nan 8.270 nan 0.000 0.552 25 E N 1.497 121.612 120.200 -0.143 0.000 1.993 25 E HA -0.110 4.240 4.350 0.001 0.000 0.198 25 E C 0.200 176.854 176.600 0.090 0.000 0.999 25 E CA 1.084 57.481 56.400 -0.006 0.000 0.850 25 E CB -0.025 29.715 29.700 0.068 0.000 0.796 25 E HN 0.074 nan 8.360 nan 0.000 0.482 26 D N -0.955 119.543 120.400 0.164 0.000 2.388 26 D HA 0.394 5.035 4.640 0.001 0.000 0.254 26 D C -1.297 175.221 176.300 0.364 0.000 1.111 26 D CA -0.403 53.718 54.000 0.202 0.000 0.993 26 D CB 0.854 41.714 40.800 0.100 0.000 1.118 26 D HN -0.084 nan 8.370 nan 0.000 0.502 27 F N 0.371 120.366 119.950 0.076 0.000 2.628 27 F HA 0.456 4.984 4.527 0.001 0.000 0.309 27 F C -1.451 174.333 175.800 -0.028 0.000 1.108 27 F CA -0.438 57.560 58.000 -0.004 0.000 0.971 27 F CB 1.482 40.458 39.000 -0.040 0.000 1.279 27 F HN 0.292 nan 8.300 nan 0.000 0.441 28 E N 5.500 125.054 120.200 -1.076 0.000 2.431 28 E HA 0.434 4.785 4.350 0.001 0.000 0.287 28 E C -1.730 174.382 176.600 -0.814 0.000 1.032 28 E CA -0.549 55.398 56.400 -0.755 0.000 0.839 28 E CB 2.461 31.944 29.700 -0.361 0.000 1.218 28 E HN 0.634 nan 8.360 nan 0.000 0.424 29 I N 1.629 121.832 120.570 -0.612 0.000 2.750 29 I HA 0.448 4.619 4.170 0.001 0.000 0.308 29 I C -0.419 175.445 176.117 -0.422 0.000 1.016 29 I CA -0.497 60.520 61.300 -0.471 0.000 1.098 29 I CB 2.004 39.798 38.000 -0.343 0.000 1.279 29 I HN 0.408 nan 8.210 nan 0.000 0.454 30 E N 3.716 123.613 120.200 -0.505 0.000 2.307 30 E HA 0.440 4.790 4.350 0.001 0.000 0.280 30 E C -2.007 174.126 176.600 -0.780 0.000 0.900 30 E CA -0.420 55.623 56.400 -0.595 0.000 0.790 30 E CB 2.229 31.613 29.700 -0.526 0.000 1.261 30 E HN 0.304 nan 8.360 nan 0.000 0.405 31 V N 4.751 124.063 119.914 -1.003 0.000 2.732 31 V HA 0.572 4.693 4.120 0.001 0.000 0.310 31 V C 0.057 175.687 176.094 -0.773 0.000 1.053 31 V CA -0.527 61.170 62.300 -1.006 0.000 0.957 31 V CB 1.809 32.773 31.823 -1.431 0.000 1.018 31 V HN 0.742 nan 8.190 nan 0.000 0.452 32 M N 4.530 123.813 119.600 -0.528 0.000 2.165 32 M HA 0.393 4.873 4.480 0.001 0.000 0.283 32 M C -0.826 175.487 176.300 0.021 0.000 0.978 32 M CA -0.140 55.059 55.300 -0.168 0.000 0.948 32 M CB 1.737 34.302 32.600 -0.058 0.000 1.599 32 M HN 0.759 nan 8.290 nan 0.000 0.450 33 N N 3.643 122.397 118.700 0.090 0.000 2.321 33 N HA 0.672 5.413 4.740 0.001 0.000 0.299 33 N C -2.017 173.694 175.510 0.336 0.000 1.048 33 N CA -0.169 52.971 53.050 0.150 0.000 0.836 33 N CB 2.153 40.771 38.487 0.218 0.000 1.269 33 N HN 0.662 nan 8.380 nan 0.000 0.486 34 Y N -0.275 120.143 120.300 0.196 0.000 2.624 34 Y HA 0.605 5.155 4.550 0.001 0.000 0.334 34 Y C -1.215 174.778 175.900 0.154 0.000 1.155 34 Y CA -0.955 57.272 58.100 0.211 0.000 1.046 34 Y CB 0.832 39.404 38.460 0.188 0.000 1.316 34 Y HN 0.534 nan 8.280 nan 0.000 0.457 35 S N 1.177 117.076 115.700 0.332 0.000 2.688 35 S HA 0.414 4.884 4.470 0.001 0.000 0.275 35 S C 0.050 174.786 174.600 0.227 0.000 1.175 35 S CA -0.273 58.050 58.200 0.204 0.000 0.818 35 S CB 1.349 64.621 63.200 0.119 0.000 1.157 35 S HN 1.264 nan 8.310 nan 0.000 0.482 36 I N 1.366 122.025 120.570 0.149 0.000 2.208 36 I HA -0.118 4.052 4.170 0.001 0.000 0.245 36 I C 2.067 178.252 176.117 0.114 0.000 1.097 36 I CA 1.934 63.303 61.300 0.115 0.000 1.363 36 I CB -0.502 37.542 38.000 0.072 0.000 1.051 36 I HN 0.805 nan 8.210 nan 0.000 0.413 37 E N 0.404 120.672 120.200 0.112 0.000 2.011 37 E HA -0.080 4.270 4.350 0.001 0.000 0.191 37 E C 0.759 177.440 176.600 0.135 0.000 0.980 37 E CA 1.207 57.669 56.400 0.103 0.000 0.814 37 E CB -0.076 29.672 29.700 0.081 0.000 0.775 37 E HN 0.745 nan 8.360 nan 0.000 0.454 38 E N -0.319 119.977 120.200 0.158 0.000 2.423 38 E HA 0.470 4.820 4.350 0.001 0.000 0.269 38 E C -1.094 175.683 176.600 0.295 0.000 0.948 38 E CA -0.966 55.551 56.400 0.195 0.000 0.802 38 E CB 1.495 31.259 29.700 0.106 0.000 1.339 38 E HN 0.066 nan 8.360 nan 0.000 0.445 39 F N -0.415 119.604 119.950 0.115 0.000 2.578 39 F HA 0.661 5.189 4.527 0.001 0.000 0.311 39 F C -1.215 174.654 175.800 0.115 0.000 1.094 39 F CA -0.919 57.166 58.000 0.142 0.000 0.923 39 F CB 1.710 40.788 39.000 0.131 0.000 1.230 39 F HN 0.644 nan 8.300 nan 0.000 0.450 40 R N 2.612 123.080 120.500 -0.054 0.000 2.803 40 R HA 0.801 5.141 4.340 0.001 0.000 0.276 40 R C -1.771 174.565 176.300 0.060 0.000 0.978 40 R CA -0.844 55.155 56.100 -0.168 0.000 0.939 40 R CB 2.426 32.751 30.300 0.040 0.000 1.179 40 R HN 0.908 nan 8.270 nan 0.000 0.472 41 E N 1.758 121.982 120.200 0.039 0.000 2.321 41 E HA 0.497 4.847 4.350 0.001 0.000 0.281 41 E C -1.377 175.286 176.600 0.104 0.000 0.910 41 E CA -0.989 55.439 56.400 0.047 0.000 0.770 41 E CB 1.556 31.341 29.700 0.141 0.000 1.225 41 E HN 0.591 nan 8.360 nan 0.000 0.417 42 F N -0.353 119.531 119.950 -0.109 0.000 2.685 42 F HA 0.702 5.229 4.527 0.001 0.000 0.315 42 F C -1.367 174.347 175.800 -0.144 0.000 1.126 42 F CA -1.225 56.714 58.000 -0.101 0.000 0.950 42 F CB 1.516 40.478 39.000 -0.064 0.000 1.360 42 F HN 0.283 nan 8.300 nan 0.000 0.469 43 K N 0.591 121.050 120.400 0.099 0.000 2.208 43 K HA 0.749 5.069 4.320 0.001 0.000 0.247 43 K C -0.868 175.829 176.600 0.161 0.000 0.953 43 K CA -0.927 55.349 56.287 -0.017 0.000 0.837 43 K CB 2.152 34.602 32.500 -0.083 0.000 1.131 43 K HN 0.886 nan 8.250 nan 0.000 0.431 44 T N -1.391 113.201 114.554 0.064 0.000 2.787 44 T HA 0.312 4.663 4.350 0.001 0.000 0.297 44 T C -0.364 174.338 174.700 0.003 0.000 1.221 44 T CA -0.407 61.751 62.100 0.097 0.000 1.006 44 T CB 1.523 70.522 68.868 0.217 0.000 1.328 44 T HN 0.710 nan 8.240 nan 0.000 0.509 45 T N -0.826 113.771 114.554 0.073 0.000 3.170 45 T HA 0.326 4.676 4.350 0.001 0.000 0.288 45 T C -0.358 174.501 174.700 0.265 0.000 0.992 45 T CA -0.143 62.066 62.100 0.182 0.000 0.909 45 T CB -0.111 68.919 68.868 0.270 0.000 1.133 45 T HN 0.533 nan 8.240 nan 0.000 0.530 46 D N 1.079 121.569 120.400 0.150 0.000 2.349 46 D HA 0.348 4.988 4.640 0.001 0.000 0.232 46 D C 1.277 177.644 176.300 0.110 0.000 1.071 46 D CA -0.621 53.448 54.000 0.116 0.000 0.832 46 D CB 1.894 42.734 40.800 0.066 0.000 1.086 46 D HN -0.054 nan 8.370 nan 0.000 0.504 47 V N 4.411 124.388 119.914 0.106 0.000 2.358 47 V HA -0.130 3.991 4.120 0.001 0.000 0.246 47 V C 1.560 177.675 176.094 0.034 0.000 1.047 47 V CA 1.550 63.899 62.300 0.082 0.000 1.035 47 V CB -0.367 31.505 31.823 0.082 0.000 0.658 47 V HN 0.587 nan 8.190 nan 0.000 0.452 48 E N 1.056 121.259 120.200 0.004 0.000 2.331 48 E HA -0.171 4.180 4.350 0.001 0.000 0.199 48 E C 2.369 178.952 176.600 -0.029 0.000 1.008 48 E CA 1.487 57.858 56.400 -0.049 0.000 0.843 48 E CB -0.475 29.200 29.700 -0.041 0.000 0.761 48 E HN 0.887 nan 8.360 nan 0.000 0.507 49 S N 0.350 116.075 115.700 0.041 0.000 2.436 49 S HA -0.082 4.388 4.470 0.001 0.000 0.228 49 S C 2.140 176.881 174.600 0.235 0.000 1.014 49 S CA 0.974 59.228 58.200 0.090 0.000 0.950 49 S CB -0.315 62.943 63.200 0.096 0.000 0.784 49 S HN 0.212 nan 8.310 nan 0.000 0.504 50 V N -0.266 119.796 119.914 0.246 0.000 2.992 50 V HA 0.275 4.396 4.120 0.001 0.000 0.250 50 V C 2.128 178.429 176.094 0.344 0.000 1.090 50 V CA 0.480 63.020 62.300 0.400 0.000 1.101 50 V CB -0.979 30.944 31.823 0.167 0.000 0.743 50 V HN 0.456 nan 8.190 nan 0.000 0.468 51 L N 0.844 122.086 121.223 0.032 0.000 2.043 51 L HA -0.071 4.269 4.340 0.001 0.000 0.212 51 L C 0.397 177.170 176.870 -0.161 0.000 1.075 51 L CA 2.099 56.757 54.840 -0.304 0.000 0.752 51 L CB -2.486 38.997 42.059 -0.959 0.000 0.891 51 L HN 0.350 nan 8.230 nan 0.000 0.432 52 P HA -0.220 nan 4.420 nan 0.000 0.217 52 P C 1.551 178.821 177.300 -0.051 0.000 1.148 52 P CA 1.629 64.685 63.100 -0.074 0.000 0.828 52 P CB -0.182 31.399 31.700 -0.198 0.000 0.783 53 F N 0.377 120.382 119.950 0.090 0.000 2.307 53 F HA -0.095 4.432 4.527 0.001 0.000 0.301 53 F C 2.737 178.628 175.800 0.151 0.000 1.076 53 F CA 0.954 59.028 58.000 0.125 0.000 1.383 53 F CB -0.907 38.180 39.000 0.145 0.000 1.055 53 F HN -0.142 nan 8.300 nan 0.000 0.526 54 R N 0.574 121.243 120.500 0.283 0.000 2.204 54 R HA -0.207 4.134 4.340 0.001 0.000 0.253 54 R C 0.493 176.841 176.300 0.080 0.000 1.172 54 R CA 1.933 58.075 56.100 0.070 0.000 0.994 54 R CB -0.323 29.723 30.300 -0.423 0.000 0.874 54 R HN 0.217 nan 8.270 nan 0.000 0.462 55 D N -0.207 120.236 120.400 0.072 0.000 2.440 55 D HA 0.102 4.743 4.640 0.001 0.000 0.216 55 D C -0.288 176.042 176.300 0.049 0.000 1.150 55 D CA 0.026 54.049 54.000 0.038 0.000 0.832 55 D CB 0.681 41.480 40.800 -0.002 0.000 0.992 55 D HN -0.008 nan 8.370 nan 0.000 0.502 56 S N 0.425 116.181 115.700 0.094 0.000 2.554 56 S HA -0.022 4.449 4.470 0.001 0.000 0.290 56 S C 1.518 176.159 174.600 0.069 0.000 1.309 56 S CA 0.166 58.423 58.200 0.094 0.000 1.047 56 S CB 0.748 64.050 63.200 0.170 0.000 0.828 56 S HN 0.335 nan 8.310 nan 0.000 0.509 57 S N 0.329 116.059 115.700 0.050 0.000 2.556 57 S HA 0.138 4.608 4.470 0.001 0.000 0.216 57 S C 0.539 175.160 174.600 0.035 0.000 0.970 57 S CA -0.036 58.188 58.200 0.041 0.000 0.912 57 S CB -0.166 63.053 63.200 0.031 0.000 0.790 57 S HN 0.801 nan 8.310 nan 0.000 0.504 58 T N -0.388 114.188 114.554 0.037 0.000 2.856 58 T HA 0.623 4.974 4.350 0.001 0.000 0.283 58 T C -3.436 171.227 174.700 -0.061 0.000 1.008 58 T CA -2.617 59.478 62.100 -0.008 0.000 0.997 58 T CB 1.327 70.200 68.868 0.008 0.000 0.992 58 T HN -0.198 nan 8.240 nan 0.000 0.454 59 P HA 0.185 nan 4.420 nan 0.000 0.261 59 P C -0.563 176.530 177.300 -0.344 0.000 1.173 59 P CA 0.320 63.215 63.100 -0.341 0.000 0.760 59 P CB 0.225 31.495 31.700 -0.716 0.000 0.783 60 T N 2.708 117.209 114.554 -0.089 0.000 2.933 60 T HA 0.377 4.727 4.350 0.001 0.000 0.305 60 T C -1.703 173.069 174.700 0.119 0.000 1.092 60 T CA -0.368 61.734 62.100 0.003 0.000 1.008 60 T CB 1.015 69.910 68.868 0.044 0.000 1.102 60 T HN 0.337 nan 8.240 nan 0.000 0.469 61 W N 5.305 126.533 121.300 -0.119 0.000 2.443 61 W HA 0.638 5.299 4.660 0.001 0.000 0.303 61 W C -1.849 174.510 176.519 -0.267 0.000 0.991 61 W CA -2.171 55.087 57.345 -0.146 0.000 1.522 61 W CB -0.296 29.119 29.460 -0.076 0.000 1.315 61 W HN 0.552 nan 8.180 nan 0.000 0.419 62 I N 6.003 126.511 120.570 -0.104 0.000 2.352 62 I HA 0.096 4.267 4.170 0.001 0.000 0.290 62 I C 0.253 176.158 176.117 -0.353 0.000 1.036 62 I CA -0.199 60.894 61.300 -0.346 0.000 1.336 62 I CB 0.675 38.499 38.000 -0.293 0.000 1.407 62 I HN 0.315 nan 8.210 nan 0.000 0.497 63 N N 8.316 126.706 118.700 -0.516 0.000 2.564 63 N HA 0.406 5.146 4.740 0.001 0.000 0.248 63 N C -1.009 174.259 175.510 -0.402 0.000 0.986 63 N CA -0.399 52.407 53.050 -0.407 0.000 0.921 63 N CB 0.704 38.909 38.487 -0.470 0.000 1.136 63 N HN 0.442 nan 8.380 nan 0.000 0.509 64 I N 2.483 122.802 120.570 -0.419 0.000 2.312 64 I HA 0.214 4.384 4.170 0.001 0.000 0.291 64 I C 0.087 176.078 176.117 -0.209 0.000 1.031 64 I CA -0.172 60.917 61.300 -0.352 0.000 1.293 64 I CB 1.094 38.875 38.000 -0.364 0.000 1.403 64 I HN 0.321 nan 8.210 nan 0.000 0.484 65 T N 4.125 118.538 114.554 -0.237 0.000 2.823 65 T HA 0.596 4.947 4.350 0.001 0.000 0.279 65 T C 0.293 174.959 174.700 -0.056 0.000 0.998 65 T CA -0.557 61.473 62.100 -0.117 0.000 0.994 65 T CB 1.629 70.417 68.868 -0.133 0.000 0.960 65 T HN 0.986 nan 8.240 nan 0.000 0.448 66 G N 2.529 111.356 108.800 0.044 0.000 2.734 66 G HA2 -0.164 3.796 3.960 0.001 0.000 0.277 66 G HA3 -0.164 3.796 3.960 0.001 0.000 0.277 66 G C 0.317 175.174 174.900 -0.072 0.000 1.099 66 G CA -0.100 45.059 45.100 0.099 0.000 1.218 66 G HN 1.000 nan 8.290 nan 0.000 0.554 67 I N -1.342 119.168 120.570 -0.100 0.000 3.749 67 I HA 0.212 4.383 4.170 0.001 0.000 0.314 67 I C 1.813 177.707 176.117 -0.373 0.000 1.267 67 I CA 0.509 61.744 61.300 -0.108 0.000 1.169 67 I CB -0.580 37.454 38.000 0.056 0.000 1.009 67 I HN 0.503 nan 8.210 nan 0.000 0.444 68 H N -0.406 118.313 119.070 -0.586 0.000 2.491 68 H HA 0.152 4.708 4.556 0.001 0.000 0.290 68 H C 1.003 176.206 175.328 -0.207 0.000 1.050 68 H CA 0.320 55.984 56.048 -0.639 0.000 1.309 68 H CB -0.308 29.154 29.762 -0.500 0.000 1.392 68 H HN 0.108 nan 8.280 nan 0.000 0.554 69 R N 2.511 122.641 120.500 -0.617 0.000 3.688 69 R HA -0.007 4.333 4.340 0.001 0.000 0.194 69 R C 1.016 177.209 176.300 -0.180 0.000 1.677 69 R CA 0.705 56.554 56.100 -0.417 0.000 1.351 69 R CB -0.797 29.126 30.300 -0.629 0.000 1.338 69 R HN 0.737 nan 8.270 nan 0.000 0.731 70 T N -1.755 112.747 114.554 -0.086 0.000 2.759 70 T HA -0.218 4.132 4.350 0.001 0.000 0.269 70 T C 1.398 176.084 174.700 -0.023 0.000 1.042 70 T CA 1.651 63.739 62.100 -0.020 0.000 1.140 70 T CB -0.036 68.844 68.868 0.020 0.000 0.864 70 T HN 0.503 nan 8.240 nan 0.000 0.455 71 D N 1.539 121.911 120.400 -0.047 0.000 2.149 71 D HA -0.145 4.495 4.640 0.001 0.000 0.194 71 D C 2.154 178.442 176.300 -0.020 0.000 1.001 71 D CA 1.427 55.403 54.000 -0.039 0.000 0.849 71 D CB -0.786 39.974 40.800 -0.066 0.000 0.939 71 D HN 0.476 nan 8.370 nan 0.000 0.449 72 V N 1.158 121.050 119.914 -0.036 0.000 2.295 72 V HA -0.213 3.907 4.120 0.001 0.000 0.246 72 V C 3.002 179.155 176.094 0.099 0.000 1.049 72 V CA 1.242 63.563 62.300 0.035 0.000 1.024 72 V CB -0.471 31.399 31.823 0.078 0.000 0.648 72 V HN 0.106 nan 8.190 nan 0.000 0.447 73 V N -0.163 119.816 119.914 0.108 0.000 2.332 73 V HA -0.358 3.763 4.120 0.001 0.000 0.248 73 V C 2.462 178.607 176.094 0.085 0.000 1.055 73 V CA 2.460 64.853 62.300 0.154 0.000 1.038 73 V CB -0.672 31.202 31.823 0.085 0.000 0.651 73 V HN 0.647 nan 8.190 nan 0.000 0.450 74 Q N -0.048 119.777 119.800 0.042 0.000 2.084 74 Q HA -0.294 4.046 4.340 0.001 0.000 0.202 74 Q C 2.376 178.419 176.000 0.070 0.000 0.978 74 Q CA 2.153 57.975 55.803 0.031 0.000 0.844 74 Q CB -0.083 28.665 28.738 0.016 0.000 0.898 74 Q HN 0.506 nan 8.270 nan 0.000 0.426 75 R N -0.271 120.278 120.500 0.081 0.000 2.062 75 R HA -0.100 4.240 4.340 0.001 0.000 0.231 75 R C 2.079 178.486 176.300 0.177 0.000 1.136 75 R CA 1.824 57.987 56.100 0.105 0.000 0.948 75 R CB -0.739 29.601 30.300 0.067 0.000 0.845 75 R HN 0.212 nan 8.270 nan 0.000 0.430 76 V N 0.406 120.432 119.914 0.188 0.000 2.287 76 V HA -0.164 3.957 4.120 0.001 0.000 0.248 76 V C 2.315 178.620 176.094 0.352 0.000 1.053 76 V CA 2.097 64.573 62.300 0.293 0.000 1.027 76 V CB -1.357 30.584 31.823 0.196 0.000 0.646 76 V HN 0.650 nan 8.190 nan 0.000 0.447 77 G N -0.250 108.666 108.800 0.194 0.000 2.553 77 G HA2 -0.306 3.654 3.960 0.001 0.000 0.218 77 G HA3 -0.306 3.654 3.960 0.001 0.000 0.218 77 G C 1.440 176.416 174.900 0.126 0.000 1.195 77 G CA 1.217 46.373 45.100 0.093 0.000 0.779 77 G HN 0.577 nan 8.290 nan 0.000 0.577 78 E N -0.493 119.785 120.200 0.131 0.000 2.058 78 E HA -0.138 4.212 4.350 0.001 0.000 0.194 78 E C 2.153 178.848 176.600 0.158 0.000 0.997 78 E CA 0.989 57.459 56.400 0.117 0.000 0.801 78 E CB -0.279 29.484 29.700 0.105 0.000 0.746 78 E HN 0.444 nan 8.360 nan 0.000 0.450 79 F N 0.045 120.047 119.950 0.086 0.000 2.171 79 F HA -0.169 4.359 4.527 0.001 0.000 0.300 79 F C 1.567 177.342 175.800 -0.042 0.000 1.090 79 F CA 1.366 59.379 58.000 0.022 0.000 1.293 79 F CB -0.007 39.011 39.000 0.030 0.000 1.013 79 F HN -0.067 nan 8.300 nan 0.000 0.486 80 F N 0.141 120.169 119.950 0.130 0.000 2.797 80 F HA 0.254 4.781 4.527 0.001 0.000 0.302 80 F C 1.652 177.393 175.800 -0.098 0.000 1.130 80 F CA 0.604 58.609 58.000 0.009 0.000 1.387 80 F CB -0.214 38.804 39.000 0.030 0.000 1.107 80 F HN 0.056 nan 8.300 nan 0.000 0.577 81 G N 1.733 110.569 108.800 0.059 0.000 2.248 81 G HA2 -0.296 3.664 3.960 0.001 0.000 0.263 81 G HA3 -0.296 3.664 3.960 0.001 0.000 0.263 81 G C -0.125 174.740 174.900 -0.058 0.000 1.082 81 G CA -0.399 44.701 45.100 -0.000 0.000 0.863 81 G HN 0.296 nan 8.290 nan 0.000 0.495 82 I N 0.861 121.345 120.570 -0.142 0.000 2.342 82 I HA 0.248 4.419 4.170 0.001 0.000 0.291 82 I C 1.059 177.108 176.117 -0.114 0.000 1.010 82 I CA -1.204 59.896 61.300 -0.334 0.000 1.308 82 I CB 0.803 38.523 38.000 -0.467 0.000 1.400 82 I HN 0.269 nan 8.210 nan 0.000 0.488 83 H N 9.435 128.400 119.070 -0.175 0.000 3.094 83 H HA -0.005 4.551 4.556 0.001 0.000 0.320 83 H C -1.832 173.403 175.328 -0.154 0.000 1.000 83 H CA -1.455 54.516 56.048 -0.128 0.000 1.413 83 H CB 0.769 30.456 29.762 -0.124 0.000 1.405 83 H HN 0.334 nan 8.280 nan 0.000 0.586 84 P HA -0.195 nan 4.420 nan 0.000 0.216 84 P C 1.782 178.831 177.300 -0.418 0.000 1.150 84 P CA 1.267 64.189 63.100 -0.297 0.000 0.843 84 P CB 0.168 31.753 31.700 -0.190 0.000 0.787 85 L N -1.404 119.368 121.223 -0.752 0.000 2.079 85 L HA -0.177 4.163 4.340 0.001 0.000 0.210 85 L C 2.321 179.032 176.870 -0.265 0.000 1.081 85 L CA 1.384 55.972 54.840 -0.419 0.000 0.752 85 L CB -0.917 40.938 42.059 -0.339 0.000 0.896 85 L HN -0.093 nan 8.230 nan 0.000 0.433 86 V N -0.139 119.570 119.914 -0.341 0.000 2.307 86 V HA -0.277 3.843 4.120 0.001 0.000 0.245 86 V C 2.374 178.161 176.094 -0.512 0.000 1.045 86 V CA 1.534 63.534 62.300 -0.500 0.000 1.024 86 V CB -0.383 30.999 31.823 -0.736 0.000 0.651 86 V HN 0.331 nan 8.190 nan 0.000 0.449 87 L N -0.037 120.939 121.223 -0.412 0.000 2.043 87 L HA -0.273 4.067 4.340 0.001 0.000 0.212 87 L C 2.627 179.362 176.870 -0.224 0.000 1.075 87 L CA 2.205 56.845 54.840 -0.332 0.000 0.752 87 L CB -0.645 41.275 42.059 -0.233 0.000 0.891 87 L HN 0.457 nan 8.230 nan 0.000 0.432 88 E N 0.252 120.347 120.200 -0.175 0.000 2.085 88 E HA -0.261 4.089 4.350 0.001 0.000 0.194 88 E C 1.663 178.226 176.600 -0.062 0.000 0.994 88 E CA 1.660 58.000 56.400 -0.100 0.000 0.801 88 E CB 0.091 29.739 29.700 -0.086 0.000 0.743 88 E HN 0.451 nan 8.360 nan 0.000 0.453 89 D N 0.442 120.814 120.400 -0.046 0.000 2.178 89 D HA -0.150 4.490 4.640 0.001 0.000 0.201 89 D C 1.998 178.350 176.300 0.087 0.000 0.980 89 D CA 0.776 54.818 54.000 0.071 0.000 0.842 89 D CB -0.222 40.722 40.800 0.240 0.000 0.948 89 D HN 0.334 nan 8.370 nan 0.000 0.472 90 I N 0.340 120.902 120.570 -0.013 0.000 2.151 90 I HA -0.266 3.904 4.170 0.001 0.000 0.243 90 I C 2.104 178.214 176.117 -0.012 0.000 1.080 90 I CA 1.078 62.339 61.300 -0.067 0.000 1.339 90 I CB -0.186 37.568 38.000 -0.411 0.000 1.039 90 I HN 0.006 nan 8.210 nan 0.000 0.409 91 L N -0.352 120.865 121.223 -0.011 0.000 2.446 91 L HA 0.040 4.381 4.340 0.001 0.000 0.219 91 L C 0.977 177.873 176.870 0.043 0.000 1.116 91 L CA 0.049 54.942 54.840 0.089 0.000 0.844 91 L CB -0.409 41.700 42.059 0.084 0.000 0.970 91 L HN 0.233 nan 8.230 nan 0.000 0.457 92 N N 0.865 119.547 118.700 -0.030 0.000 2.414 92 N HA 0.088 4.828 4.740 0.001 0.000 0.256 92 N C 0.327 175.723 175.510 -0.189 0.000 1.029 92 N CA -0.028 52.948 53.050 -0.123 0.000 0.948 92 N CB 2.009 40.459 38.487 -0.061 0.000 1.102 92 N HN -0.030 nan 8.380 nan 0.000 0.496 93 V N 1.348 120.994 119.914 -0.446 0.000 3.271 93 V HA 0.367 4.487 4.120 0.001 0.000 0.327 93 V C -0.369 175.516 176.094 -0.348 0.000 1.389 93 V CA -0.135 61.965 62.300 -0.334 0.000 1.156 93 V CB -0.648 31.072 31.823 -0.171 0.000 1.103 93 V HN 0.532 nan 8.190 nan 0.000 0.453 94 H N 1.846 120.919 119.070 0.005 0.000 2.685 94 H HA 0.771 5.327 4.556 0.001 0.000 0.307 94 H C -0.727 174.616 175.328 0.024 0.000 1.017 94 H CA -0.118 55.938 56.048 0.012 0.000 1.237 94 H CB 1.202 30.963 29.762 -0.001 0.000 1.409 94 H HN 0.539 nan 8.280 nan 0.000 0.488 95 Q N 2.009 121.875 119.800 0.110 0.000 2.616 95 Q HA 0.099 4.440 4.340 0.001 0.000 0.254 95 Q C -0.829 175.211 176.000 0.068 0.000 0.975 95 Q CA -0.788 55.059 55.803 0.074 0.000 0.976 95 Q CB 2.675 31.439 28.738 0.044 0.000 1.594 95 Q HN 0.604 nan 8.270 nan 0.000 0.425 96 R N 3.150 123.689 120.500 0.065 0.000 2.494 96 R HA 0.063 4.404 4.340 0.001 0.000 0.291 96 R C -2.297 174.023 176.300 0.035 0.000 0.953 96 R CA -0.102 56.034 56.100 0.060 0.000 1.098 96 R CB 0.215 30.548 30.300 0.055 0.000 0.911 96 R HN 0.230 nan 8.270 nan 0.000 0.407 97 P HA -0.005 nan 4.420 nan 0.000 0.266 97 P C -1.196 176.085 177.300 -0.032 0.000 1.193 97 P CA 0.406 63.506 63.100 -0.000 0.000 0.770 97 P CB 0.512 32.232 31.700 0.034 0.000 0.836 98 K N -0.628 119.711 120.400 -0.102 0.000 2.658 98 K HA 0.680 5.000 4.320 0.001 0.000 0.293 98 K C -1.934 174.530 176.600 -0.227 0.000 1.026 98 K CA -1.011 55.200 56.287 -0.126 0.000 0.871 98 K CB 0.830 33.276 32.500 -0.090 0.000 1.524 98 K HN 0.052 nan 8.250 nan 0.000 0.400 99 V N 0.192 119.965 119.914 -0.234 0.000 2.760 99 V HA 0.520 4.641 4.120 0.001 0.000 0.309 99 V C -1.222 174.640 176.094 -0.387 0.000 1.077 99 V CA -0.724 61.351 62.300 -0.375 0.000 0.910 99 V CB 1.725 33.259 31.823 -0.482 0.000 1.008 99 V HN 0.828 nan 8.190 nan 0.000 0.424 100 E N 2.684 122.650 120.200 -0.391 0.000 2.292 100 E HA 0.587 4.937 4.350 0.001 0.000 0.272 100 E C -1.960 174.356 176.600 -0.473 0.000 0.881 100 E CA -0.570 55.635 56.400 -0.325 0.000 0.754 100 E CB 2.795 32.509 29.700 0.023 0.000 1.201 100 E HN 0.535 nan 8.360 nan 0.000 0.425 101 F N 2.498 122.258 119.950 -0.317 0.000 2.388 101 F HA 0.446 4.973 4.527 0.001 0.000 0.358 101 F C -0.302 175.198 175.800 -0.500 0.000 1.122 101 F CA -0.511 57.341 58.000 -0.247 0.000 1.056 101 F CB 0.526 39.418 39.000 -0.180 0.000 1.155 101 F HN 0.354 nan 8.300 nan 0.000 0.461 102 F N 0.981 120.850 119.950 -0.135 0.000 2.518 102 F HA 0.377 4.904 4.527 0.001 0.000 0.338 102 F C 1.617 177.298 175.800 -0.199 0.000 1.065 102 F CA -0.839 56.976 58.000 -0.309 0.000 1.012 102 F CB 0.559 39.052 39.000 -0.844 0.000 1.297 102 F HN 0.325 nan 8.300 nan 0.000 0.489 103 E N 0.772 121.001 120.200 0.049 0.000 2.072 103 E HA -0.278 4.072 4.350 0.001 0.000 0.218 103 E C 0.631 177.282 176.600 0.086 0.000 1.051 103 E CA 2.174 58.607 56.400 0.054 0.000 0.880 103 E CB -0.508 29.235 29.700 0.071 0.000 0.783 103 E HN 0.569 nan 8.360 nan 0.000 0.473 104 N N -1.144 117.639 118.700 0.139 0.000 2.282 104 N HA 0.151 4.891 4.740 0.001 0.000 0.240 104 N C -0.908 174.844 175.510 0.403 0.000 1.182 104 N CA -0.144 53.049 53.050 0.237 0.000 0.874 104 N CB 0.638 39.277 38.487 0.253 0.000 1.126 104 N HN 0.192 nan 8.380 nan 0.000 0.516 105 Y N -3.899 116.543 120.300 0.237 0.000 2.620 105 Y HA 0.606 5.157 4.550 0.001 0.000 0.331 105 Y C -1.650 174.456 175.900 0.344 0.000 1.173 105 Y CA -1.500 56.748 58.100 0.247 0.000 1.076 105 Y CB 0.561 39.128 38.460 0.178 0.000 1.336 105 Y HN -0.304 nan 8.280 nan 0.000 0.459 106 V N 3.376 123.549 119.914 0.431 0.000 2.483 106 V HA 0.502 4.622 4.120 0.001 0.000 0.295 106 V C -1.033 175.317 176.094 0.426 0.000 1.035 106 V CA -0.579 61.908 62.300 0.312 0.000 0.896 106 V CB 1.553 33.505 31.823 0.216 0.000 0.986 106 V HN 0.693 nan 8.190 nan 0.000 0.447 107 F N 5.922 125.977 119.950 0.176 0.000 2.482 107 F HA 0.791 5.319 4.527 0.001 0.000 0.331 107 F C -0.684 175.134 175.800 0.031 0.000 1.115 107 F CA -1.418 56.690 58.000 0.180 0.000 0.955 107 F CB 1.182 40.375 39.000 0.321 0.000 1.136 107 F HN 0.324 nan 8.300 nan 0.000 0.452 108 I N 6.179 126.456 120.570 -0.488 0.000 2.582 108 I HA 0.482 4.653 4.170 0.001 0.000 0.292 108 I C -1.334 174.439 176.117 -0.573 0.000 1.066 108 I CA -1.194 59.811 61.300 -0.491 0.000 1.053 108 I CB 2.309 40.206 38.000 -0.171 0.000 1.241 108 I HN 0.266 nan 8.210 nan 0.000 0.421 109 V N 6.537 126.170 119.914 -0.469 0.000 2.444 109 V HA 0.559 4.679 4.120 0.001 0.000 0.294 109 V C -0.185 175.851 176.094 -0.097 0.000 1.022 109 V CA -0.462 61.684 62.300 -0.257 0.000 0.850 109 V CB 1.685 33.364 31.823 -0.240 0.000 0.992 109 V HN 0.482 nan 8.190 nan 0.000 0.426 110 L N 3.955 125.170 121.223 -0.013 0.000 2.309 110 L HA 0.752 5.092 4.340 0.001 0.000 0.261 110 L C -0.356 176.542 176.870 0.047 0.000 1.021 110 L CA -1.049 53.819 54.840 0.047 0.000 0.823 110 L CB 2.314 44.431 42.059 0.095 0.000 1.366 110 L HN 0.413 nan 8.230 nan 0.000 0.423 111 K N 1.646 122.085 120.400 0.066 0.000 2.166 111 K HA 0.667 4.987 4.320 0.001 0.000 0.245 111 K C -1.080 175.469 176.600 -0.085 0.000 0.967 111 K CA -0.555 55.684 56.287 -0.081 0.000 0.863 111 K CB 2.382 34.732 32.500 -0.250 0.000 1.107 111 K HN 0.571 nan 8.250 nan 0.000 0.436 112 M N 2.197 121.614 119.600 -0.305 0.000 2.149 112 M HA 0.372 4.852 4.480 0.001 0.000 0.273 112 M C -1.757 174.323 176.300 -0.368 0.000 0.972 112 M CA -0.487 54.645 55.300 -0.280 0.000 0.984 112 M CB 0.794 33.291 32.600 -0.171 0.000 1.699 112 M HN 0.422 nan 8.290 nan 0.000 0.462 113 F N 1.274 121.067 119.950 -0.262 0.000 2.408 113 F HA 0.714 5.241 4.527 0.001 0.000 0.325 113 F C 0.440 176.180 175.800 -0.101 0.000 1.082 113 F CA -0.291 57.626 58.000 -0.138 0.000 1.032 113 F CB 2.194 41.117 39.000 -0.129 0.000 1.259 113 F HN 0.356 nan 8.300 nan 0.000 0.503 114 T N 0.914 115.604 114.554 0.226 0.000 2.928 114 T HA 0.246 4.596 4.350 0.001 0.000 0.296 114 T C -1.999 172.833 174.700 0.221 0.000 1.000 114 T CA -0.481 61.706 62.100 0.145 0.000 0.989 114 T CB 0.613 69.525 68.868 0.072 0.000 1.005 114 T HN 0.356 nan 8.240 nan 0.000 0.442 115 Y N 3.068 123.394 120.300 0.042 0.000 2.334 115 Y HA 0.462 5.012 4.550 0.001 0.000 0.336 115 Y C -0.328 175.582 175.900 0.017 0.000 0.960 115 Y CA -1.466 56.652 58.100 0.031 0.000 1.164 115 Y CB 0.962 39.429 38.460 0.012 0.000 1.155 115 Y HN 0.530 nan 8.280 nan 0.000 0.478 116 D N 5.629 125.790 120.400 -0.398 0.000 2.339 116 D HA 0.141 4.782 4.640 0.001 0.000 0.241 116 D C -0.233 175.656 176.300 -0.684 0.000 1.183 116 D CA -0.048 53.721 54.000 -0.386 0.000 0.859 116 D CB 0.548 41.190 40.800 -0.263 0.000 1.067 116 D HN 0.554 nan 8.370 nan 0.000 0.484 117 K N 2.630 122.809 120.400 -0.368 0.000 2.229 117 K HA -0.036 4.284 4.320 0.001 0.000 0.250 117 K C 1.598 178.035 176.600 -0.272 0.000 1.016 117 K CA 0.756 56.920 56.287 -0.204 0.000 0.866 117 K CB 0.355 32.853 32.500 -0.003 0.000 1.028 117 K HN 0.765 nan 8.250 nan 0.000 0.514 118 N N -0.777 117.793 118.700 -0.218 0.000 2.341 118 N HA -0.325 4.416 4.740 0.001 0.000 0.229 118 N C 0.014 175.060 175.510 -0.773 0.000 0.769 118 N CA 1.699 54.503 53.050 -0.409 0.000 2.688 118 N CB -0.965 37.426 38.487 -0.160 0.000 0.826 118 N HN 0.320 nan 8.380 nan 0.000 0.488 119 L N 3.256 124.153 121.223 -0.542 0.000 2.407 119 L HA 0.356 4.697 4.340 0.001 0.000 0.261 119 L C -0.639 175.962 176.870 -0.448 0.000 1.108 119 L CA -0.943 53.622 54.840 -0.459 0.000 0.995 119 L CB -0.529 41.383 42.059 -0.244 0.000 1.349 119 L HN 0.129 nan 8.230 nan 0.000 0.423 120 H N 2.475 121.462 119.070 -0.138 0.000 3.513 120 H HA 0.434 4.990 4.556 0.001 0.000 0.253 120 H C -0.153 175.118 175.328 -0.096 0.000 1.514 120 H CA 0.188 56.144 56.048 -0.154 0.000 1.565 120 H CB -0.300 29.481 29.762 0.031 0.000 1.776 120 H HN 0.652 nan 8.280 nan 0.000 0.562 121 E N 2.822 122.905 120.200 -0.195 0.000 2.352 121 E HA 0.398 4.749 4.350 0.001 0.000 0.280 121 E C -1.874 174.715 176.600 -0.019 0.000 0.930 121 E CA -1.191 55.189 56.400 -0.033 0.000 0.765 121 E CB 1.250 30.919 29.700 -0.051 0.000 1.219 121 E HN 0.436 nan 8.360 nan 0.000 0.434 122 L N 1.720 123.037 121.223 0.157 0.000 2.409 122 L HA 0.720 5.060 4.340 0.001 0.000 0.272 122 L C -1.076 175.938 176.870 0.239 0.000 0.980 122 L CA -0.495 54.495 54.840 0.250 0.000 0.826 122 L CB 1.691 43.980 42.059 0.383 0.000 1.268 122 L HN 0.523 nan 8.230 nan 0.000 0.407 123 E N 2.965 123.302 120.200 0.227 0.000 2.222 123 E HA 0.586 4.936 4.350 0.001 0.000 0.267 123 E C -0.843 175.880 176.600 0.205 0.000 0.963 123 E CA -0.695 55.830 56.400 0.209 0.000 0.837 123 E CB 2.077 31.882 29.700 0.175 0.000 1.183 123 E HN 0.759 nan 8.360 nan 0.000 0.403 124 S N 0.115 115.862 115.700 0.078 0.000 2.634 124 S HA 0.543 5.014 4.470 0.001 0.000 0.296 124 S C -0.568 173.972 174.600 -0.100 0.000 1.104 124 S CA -0.881 57.192 58.200 -0.212 0.000 0.920 124 S CB 2.560 65.370 63.200 -0.651 0.000 1.111 124 S HN 0.547 nan 8.310 nan 0.000 0.493 125 E N 0.254 120.344 120.200 -0.183 0.000 2.266 125 E HA 0.304 4.655 4.350 0.001 0.000 0.268 125 E C -1.237 175.314 176.600 -0.083 0.000 0.879 125 E CA -0.584 55.764 56.400 -0.086 0.000 0.762 125 E CB 1.940 31.560 29.700 -0.134 0.000 1.199 125 E HN 0.738 nan 8.360 nan 0.000 0.422 126 Q N 2.589 122.392 119.800 0.006 0.000 2.261 126 Q HA 0.398 4.739 4.340 0.001 0.000 0.252 126 Q C -1.376 174.670 176.000 0.078 0.000 0.915 126 Q CA -0.595 55.223 55.803 0.026 0.000 0.915 126 Q CB 1.306 30.071 28.738 0.045 0.000 1.204 126 Q HN 0.318 nan 8.270 nan 0.000 0.421 127 V N 2.943 122.911 119.914 0.090 0.000 2.540 127 V HA 0.455 4.575 4.120 0.001 0.000 0.302 127 V C -0.601 175.576 176.094 0.139 0.000 1.035 127 V CA -0.776 61.617 62.300 0.153 0.000 0.873 127 V CB 1.824 33.779 31.823 0.219 0.000 0.992 127 V HN 0.820 nan 8.190 nan 0.000 0.428 128 S N 5.218 121.042 115.700 0.207 0.000 2.593 128 S HA 0.874 5.344 4.470 0.001 0.000 0.297 128 S C -0.633 174.143 174.600 0.292 0.000 1.112 128 S CA -0.668 57.661 58.200 0.215 0.000 1.043 128 S CB 1.554 64.907 63.200 0.256 0.000 1.054 128 S HN 0.538 nan 8.310 nan 0.000 0.516 129 L N 2.048 123.405 121.223 0.223 0.000 2.422 129 L HA 0.649 4.989 4.340 0.001 0.000 0.264 129 L C -1.276 175.776 176.870 0.302 0.000 0.984 129 L CA -0.614 54.353 54.840 0.213 0.000 0.819 129 L CB 1.675 43.774 42.059 0.065 0.000 1.330 129 L HN 0.526 nan 8.230 nan 0.000 0.410 130 I N 3.298 124.036 120.570 0.279 0.000 2.468 130 I HA 0.332 4.502 4.170 0.001 0.000 0.285 130 I C -1.039 175.186 176.117 0.181 0.000 1.039 130 I CA -0.493 60.972 61.300 0.275 0.000 1.074 130 I CB 2.262 40.374 38.000 0.187 0.000 1.228 130 I HN 0.326 nan 8.210 nan 0.000 0.436 131 L N 6.567 127.926 121.223 0.227 0.000 2.309 131 L HA 0.796 5.137 4.340 0.001 0.000 0.282 131 L C -0.322 176.706 176.870 0.263 0.000 1.036 131 L CA 0.414 55.377 54.840 0.204 0.000 0.806 131 L CB 1.656 43.836 42.059 0.201 0.000 1.220 131 L HN 0.656 nan 8.230 nan 0.000 0.429 132 T N 3.872 118.567 114.554 0.234 0.000 3.933 132 T HA 0.346 4.696 4.350 0.001 0.000 0.379 132 T C -0.126 174.721 174.700 0.245 0.000 1.232 132 T CA 0.130 62.393 62.100 0.273 0.000 1.122 132 T CB 0.212 69.249 68.868 0.282 0.000 1.239 132 T HN 0.914 nan 8.240 nan 0.000 0.475 133 K N 2.721 123.247 120.400 0.210 0.000 1.795 133 K HA -0.214 4.107 4.320 0.001 0.000 0.138 133 K C -0.059 176.634 176.600 0.155 0.000 1.027 133 K CA 2.011 58.400 56.287 0.170 0.000 0.303 133 K CB -1.043 31.563 32.500 0.176 0.000 0.699 133 K HN 0.648 nan 8.250 nan 0.000 0.789 134 N N 0.142 118.936 118.700 0.156 0.000 2.328 134 N HA 0.226 4.966 4.740 0.001 0.000 0.247 134 N C -1.137 174.451 175.510 0.130 0.000 1.165 134 N CA 0.056 53.178 53.050 0.121 0.000 0.873 134 N CB 0.295 38.834 38.487 0.087 0.000 1.125 134 N HN 0.209 nan 8.380 nan 0.000 0.513 135 C N 0.546 119.947 119.300 0.168 0.000 2.455 135 C HA 0.537 4.997 4.460 0.001 0.000 0.320 135 C C 0.341 175.393 174.990 0.102 0.000 1.226 135 C CA -0.701 58.409 59.018 0.153 0.000 1.569 135 C CB 1.908 29.784 27.740 0.227 0.000 2.200 135 C HN 0.040 nan 8.230 nan 0.000 0.491 136 V N 5.131 125.090 119.914 0.075 0.000 2.311 136 V HA 0.342 4.462 4.120 0.001 0.000 0.275 136 V C -0.161 175.937 176.094 0.007 0.000 1.022 136 V CA -0.174 62.144 62.300 0.029 0.000 0.830 136 V CB 0.874 32.663 31.823 -0.056 0.000 1.012 136 V HN 0.661 nan 8.190 nan 0.000 0.452 137 L N 5.772 126.955 121.223 -0.067 0.000 2.305 137 L HA 0.596 4.936 4.340 0.001 0.000 0.281 137 L C -0.065 176.713 176.870 -0.152 0.000 1.085 137 L CA 0.137 54.846 54.840 -0.218 0.000 0.813 137 L CB 1.187 43.064 42.059 -0.302 0.000 1.157 137 L HN 0.638 nan 8.230 nan 0.000 0.436 138 M N 3.712 123.129 119.600 -0.305 0.000 2.456 138 M HA 0.602 5.083 4.480 0.001 0.000 0.324 138 M C -1.721 174.361 176.300 -0.364 0.000 1.124 138 M CA -0.090 55.126 55.300 -0.140 0.000 0.959 138 M CB 1.556 34.161 32.600 0.008 0.000 1.692 138 M HN 0.305 nan 8.290 nan 0.000 0.444 139 F N 2.482 122.444 119.950 0.021 0.000 2.547 139 F HA 0.540 5.067 4.527 0.001 0.000 0.316 139 F C -0.287 175.542 175.800 0.048 0.000 1.121 139 F CA -0.614 57.400 58.000 0.023 0.000 0.911 139 F CB 2.080 41.102 39.000 0.036 0.000 1.179 139 F HN 0.510 nan 8.300 nan 0.000 0.443 140 Q N 1.549 121.464 119.800 0.191 0.000 2.484 140 Q HA 0.333 4.673 4.340 0.001 0.000 0.285 140 Q C 0.141 176.208 176.000 0.112 0.000 1.097 140 Q CA -0.827 55.059 55.803 0.138 0.000 0.802 140 Q CB 3.036 31.831 28.738 0.095 0.000 1.444 140 Q HN 0.707 nan 8.270 nan 0.000 0.429 141 E N 0.469 120.724 120.200 0.092 0.000 2.102 141 E HA -0.033 4.317 4.350 0.001 0.000 0.190 141 E C -0.381 176.249 176.600 0.050 0.000 0.971 141 E CA 0.850 57.321 56.400 0.117 0.000 0.821 141 E CB 0.489 30.310 29.700 0.202 0.000 0.777 141 E HN 0.364 nan 8.360 nan 0.000 0.460 142 K N -0.148 120.210 120.400 -0.070 0.000 2.532 142 K HA 0.330 4.650 4.320 0.001 0.000 0.265 142 K C -0.644 175.912 176.600 -0.073 0.000 0.948 142 K CA -0.807 55.427 56.287 -0.089 0.000 0.842 142 K CB 1.515 33.850 32.500 -0.274 0.000 1.392 142 K HN -0.230 nan 8.250 nan 0.000 0.436 143 I N 1.701 122.247 120.570 -0.039 0.000 2.932 143 I HA 0.145 4.315 4.170 0.001 0.000 0.295 143 I C 0.626 176.715 176.117 -0.047 0.000 1.227 143 I CA 2.048 63.326 61.300 -0.037 0.000 1.429 143 I CB 0.075 38.059 38.000 -0.026 0.000 1.339 143 I HN 0.944 nan 8.210 nan 0.000 0.589 144 G N 5.795 114.575 108.800 -0.033 0.000 3.445 144 G HA2 0.064 4.025 3.960 0.001 0.000 0.686 144 G HA3 0.064 4.025 3.960 0.001 0.000 0.686 144 G C -0.968 173.905 174.900 -0.045 0.000 1.113 144 G CA -0.205 44.870 45.100 -0.040 0.000 0.974 144 G HN 0.987 nan 8.290 nan 0.000 0.492 145 D N -1.113 119.263 120.400 -0.040 0.000 2.752 145 D HA 0.640 5.280 4.640 0.001 0.000 0.313 145 D C 0.950 177.129 176.300 -0.202 0.000 1.225 145 D CA 0.145 54.090 54.000 -0.092 0.000 0.976 145 D CB 0.924 41.786 40.800 0.103 0.000 1.443 145 D HN 1.273 nan 8.370 nan 0.000 0.515 146 V N -2.383 117.237 119.914 -0.489 0.000 3.621 146 V HA 0.341 4.461 4.120 0.001 0.000 0.285 146 V C 0.619 176.461 176.094 -0.420 0.000 1.346 146 V CA 0.030 62.061 62.300 -0.449 0.000 1.104 146 V CB -1.141 30.388 31.823 -0.490 0.000 0.913 146 V HN 0.410 nan 8.190 nan 0.000 0.432 147 F N 0.780 120.749 119.950 0.033 0.000 2.811 147 F HA 0.212 4.739 4.527 0.001 0.000 0.301 147 F C 1.891 177.745 175.800 0.091 0.000 1.151 147 F CA 0.214 58.251 58.000 0.062 0.000 1.412 147 F CB -0.687 38.410 39.000 0.162 0.000 1.113 147 F HN 0.166 nan 8.300 nan 0.000 0.579 148 D N 1.631 122.117 120.400 0.142 0.000 2.106 148 D HA -0.168 4.473 4.640 0.001 0.000 0.191 148 D C -0.261 176.089 176.300 0.083 0.000 0.997 148 D CA 1.656 55.718 54.000 0.103 0.000 0.834 148 D CB -1.566 39.261 40.800 0.046 0.000 0.956 148 D HN 0.139 nan 8.370 nan 0.000 0.448 149 P HA -0.113 nan 4.420 nan 0.000 0.218 149 P C 1.738 179.061 177.300 0.038 0.000 1.146 149 P CA 0.814 63.938 63.100 0.039 0.000 0.820 149 P CB 0.042 31.754 31.700 0.019 0.000 0.778 150 V N 0.324 120.279 119.914 0.069 0.000 2.453 150 V HA -0.167 3.954 4.120 0.001 0.000 0.247 150 V C 2.761 178.897 176.094 0.070 0.000 1.048 150 V CA 1.548 63.869 62.300 0.036 0.000 1.049 150 V CB -0.997 30.806 31.823 -0.034 0.000 0.672 150 V HN 0.068 nan 8.190 nan 0.000 0.457 151 R N 0.369 120.971 120.500 0.171 0.000 2.080 151 R HA -0.171 4.169 4.340 0.001 0.000 0.236 151 R C 2.308 178.515 176.300 -0.156 0.000 1.137 151 R CA 1.744 57.878 56.100 0.056 0.000 0.943 151 R CB -0.534 29.778 30.300 0.019 0.000 0.846 151 R HN 0.570 nan 8.270 nan 0.000 0.431 152 E N 0.959 121.088 120.200 -0.118 0.000 2.097 152 E HA -0.230 4.120 4.350 0.001 0.000 0.196 152 E C 1.998 178.492 176.600 -0.177 0.000 1.000 152 E CA 1.271 57.569 56.400 -0.171 0.000 0.804 152 E CB -0.359 29.376 29.700 0.058 0.000 0.740 152 E HN 0.403 nan 8.360 nan 0.000 0.454 153 R N 0.232 120.669 120.500 -0.105 0.000 2.120 153 R HA -0.029 4.311 4.340 0.001 0.000 0.234 153 R C 2.576 178.738 176.300 -0.231 0.000 1.123 153 R CA 0.950 56.986 56.100 -0.106 0.000 0.975 153 R CB -0.337 29.927 30.300 -0.060 0.000 0.866 153 R HN 0.242 nan 8.270 nan 0.000 0.446 154 I N -0.052 120.314 120.570 -0.341 0.000 2.193 154 I HA -0.214 3.957 4.170 0.001 0.000 0.240 154 I C 2.726 178.376 176.117 -0.779 0.000 1.084 154 I CA 0.940 61.910 61.300 -0.551 0.000 1.365 154 I CB -0.306 37.357 38.000 -0.561 0.000 1.064 154 I HN 0.059 nan 8.210 nan 0.000 0.410 155 R N 0.560 120.523 120.500 -0.895 0.000 2.122 155 R HA -0.220 4.121 4.340 0.001 0.000 0.236 155 R C 1.421 177.308 176.300 -0.689 0.000 1.129 155 R CA 2.065 57.467 56.100 -1.164 0.000 0.925 155 R CB -0.253 29.380 30.300 -1.111 0.000 0.850 155 R HN 0.279 nan 8.270 nan 0.000 0.431 156 Y N 0.494 120.660 120.300 -0.223 0.000 2.537 156 Y HA 0.179 4.730 4.550 0.001 0.000 0.303 156 Y C 0.313 176.156 175.900 -0.095 0.000 1.176 156 Y CA -0.610 57.428 58.100 -0.103 0.000 1.273 156 Y CB -0.776 37.649 38.460 -0.058 0.000 1.110 156 Y HN 0.221 nan 8.280 nan 0.000 0.518 157 N N 1.421 120.090 118.700 -0.053 0.000 2.708 157 N HA -0.265 4.475 4.740 0.001 0.000 0.251 157 N C -0.247 175.259 175.510 -0.007 0.000 1.017 157 N CA 0.428 53.452 53.050 -0.043 0.000 0.742 157 N CB -0.464 38.031 38.487 0.013 0.000 0.943 157 N HN 0.401 nan 8.380 nan 0.000 0.539 158 R N -0.378 120.119 120.500 -0.004 0.000 2.583 158 R HA 0.533 4.873 4.340 0.001 0.000 0.268 158 R C 1.683 177.982 176.300 -0.002 0.000 1.101 158 R CA -0.080 56.028 56.100 0.013 0.000 1.180 158 R CB -0.070 30.250 30.300 0.034 0.000 1.128 158 R HN 0.290 nan 8.270 nan 0.000 0.568 159 G N 1.045 109.857 108.800 0.019 0.000 2.594 159 G HA2 -0.339 3.622 3.960 0.001 0.000 0.297 159 G HA3 -0.339 3.622 3.960 0.001 0.000 0.297 159 G C 0.551 175.447 174.900 -0.008 0.000 1.273 159 G CA 0.626 45.743 45.100 0.029 0.000 0.974 159 G HN 0.787 nan 8.290 nan 0.000 0.552 160 I N -2.124 118.422 120.570 -0.040 0.000 4.147 160 I HA 0.532 4.702 4.170 0.001 0.000 0.329 160 I C 1.967 177.931 176.117 -0.256 0.000 1.424 160 I CA 0.191 61.404 61.300 -0.145 0.000 1.127 160 I CB 0.174 38.058 38.000 -0.194 0.000 1.128 160 I HN 0.525 nan 8.210 nan 0.000 0.417 161 I N 1.752 122.237 120.570 -0.142 0.000 2.264 161 I HA -0.251 3.920 4.170 0.001 0.000 0.248 161 I C 2.586 178.665 176.117 -0.062 0.000 1.111 161 I CA 1.554 62.803 61.300 -0.085 0.000 1.382 161 I CB -0.035 37.970 38.000 0.008 0.000 1.060 161 I HN 0.269 nan 8.210 nan 0.000 0.418 162 R N 0.771 121.223 120.500 -0.081 0.000 2.115 162 R HA -0.137 4.203 4.340 0.001 0.000 0.230 162 R C 2.133 178.494 176.300 0.102 0.000 1.111 162 R CA 1.158 57.289 56.100 0.052 0.000 0.976 162 R CB -0.403 29.901 30.300 0.006 0.000 0.870 162 R HN 0.421 nan 8.270 nan 0.000 0.445 163 K N 0.236 120.629 120.400 -0.010 0.000 2.217 163 K HA -0.021 4.299 4.320 0.001 0.000 0.202 163 K C 0.638 177.213 176.600 -0.042 0.000 1.051 163 K CA 0.909 57.181 56.287 -0.024 0.000 0.952 163 K CB 0.183 32.644 32.500 -0.065 0.000 0.736 163 K HN -0.075 nan 8.250 nan 0.000 0.453 164 K N 0.899 121.231 120.400 -0.113 0.000 2.090 164 K HA 0.263 4.583 4.320 0.001 0.000 0.249 164 K C 0.264 176.893 176.600 0.050 0.000 0.995 164 K CA -0.393 55.811 56.287 -0.138 0.000 0.914 164 K CB 1.214 33.392 32.500 -0.536 0.000 1.057 164 K HN -0.074 nan 8.250 nan 0.000 0.462 165 R N -0.316 120.230 120.500 0.076 0.000 2.611 165 R HA 0.215 4.555 4.340 0.001 0.000 0.243 165 R C 1.566 177.960 176.300 0.158 0.000 1.260 165 R CA 0.546 56.706 56.100 0.100 0.000 1.095 165 R CB -0.048 30.303 30.300 0.085 0.000 1.259 165 R HN 0.768 nan 8.270 nan 0.000 0.575 166 A N 0.840 123.732 122.820 0.120 0.000 1.930 166 A HA -0.177 4.144 4.320 0.001 0.000 0.217 166 A C 1.545 179.235 177.584 0.177 0.000 1.175 166 A CA 1.870 53.985 52.037 0.130 0.000 0.627 166 A CB -0.743 18.318 19.000 0.101 0.000 0.815 166 A HN 0.875 nan 8.150 nan 0.000 0.443 167 D N -1.202 119.321 120.400 0.205 0.000 2.149 167 D HA -0.267 4.373 4.640 0.001 0.000 0.198 167 D C 1.743 178.214 176.300 0.286 0.000 0.990 167 D CA 1.644 55.805 54.000 0.267 0.000 0.839 167 D CB -0.792 40.177 40.800 0.283 0.000 0.948 167 D HN 0.589 nan 8.370 nan 0.000 0.460 168 Y N 0.660 121.031 120.300 0.118 0.000 2.509 168 Y HA -0.016 4.535 4.550 0.001 0.000 0.293 168 Y C 2.249 178.194 175.900 0.075 0.000 1.133 168 Y CA 0.530 58.664 58.100 0.056 0.000 1.283 168 Y CB -0.028 38.411 38.460 -0.034 0.000 1.001 168 Y HN 0.012 nan 8.280 nan 0.000 0.555 169 L N -0.540 120.807 121.223 0.206 0.000 2.095 169 L HA -0.065 4.275 4.340 0.001 0.000 0.204 169 L C 2.083 178.872 176.870 -0.135 0.000 1.080 169 L CA 1.411 56.282 54.840 0.052 0.000 0.759 169 L CB -0.954 41.184 42.059 0.131 0.000 0.914 169 L HN 0.308 nan 8.230 nan 0.000 0.439 170 L N -0.802 120.409 121.223 -0.020 0.000 1.989 170 L HA -0.252 4.088 4.340 0.001 0.000 0.211 170 L C 2.492 179.325 176.870 -0.062 0.000 1.071 170 L CA 2.362 57.200 54.840 -0.002 0.000 0.749 170 L CB -1.164 41.014 42.059 0.198 0.000 0.890 170 L HN 0.535 nan 8.230 nan 0.000 0.431 171 Y N -0.006 120.146 120.300 -0.248 0.000 2.069 171 Y HA -0.353 4.197 4.550 0.001 0.000 0.278 171 Y C 2.617 178.240 175.900 -0.461 0.000 1.175 171 Y CA 2.218 59.910 58.100 -0.679 0.000 1.134 171 Y CB -1.017 36.766 38.460 -1.128 0.000 0.965 171 Y HN 0.280 nan 8.280 nan 0.000 0.498 172 S N 0.579 115.789 115.700 -0.817 0.000 2.370 172 S HA -0.190 4.281 4.470 0.001 0.000 0.226 172 S C 2.045 176.326 174.600 -0.530 0.000 1.033 172 S CA 1.671 59.388 58.200 -0.806 0.000 1.011 172 S CB -0.601 62.348 63.200 -0.419 0.000 0.852 172 S HN 0.504 nan 8.310 nan 0.000 0.457 173 L N 0.796 121.759 121.223 -0.433 0.000 2.027 173 L HA -0.069 4.271 4.340 0.001 0.000 0.206 173 L C 2.211 179.055 176.870 -0.043 0.000 1.074 173 L CA 1.130 55.791 54.840 -0.298 0.000 0.745 173 L CB -0.615 41.072 42.059 -0.622 0.000 0.898 173 L HN 0.277 nan 8.230 nan 0.000 0.433 174 I N 0.247 120.747 120.570 -0.115 0.000 2.208 174 I HA -0.328 3.842 4.170 0.001 0.000 0.245 174 I C 2.196 178.288 176.117 -0.042 0.000 1.097 174 I CA 1.706 63.008 61.300 0.002 0.000 1.363 174 I CB -0.369 37.674 38.000 0.072 0.000 1.051 174 I HN 0.330 nan 8.210 nan 0.000 0.413 175 D N 0.815 121.057 120.400 -0.264 0.000 2.178 175 D HA -0.156 4.485 4.640 0.001 0.000 0.201 175 D C 2.108 178.354 176.300 -0.090 0.000 0.980 175 D CA 1.300 55.166 54.000 -0.223 0.000 0.842 175 D CB 0.142 40.596 40.800 -0.578 0.000 0.948 175 D HN 0.325 nan 8.370 nan 0.000 0.472 176 A N -0.194 122.575 122.820 -0.086 0.000 1.968 176 A HA 0.018 4.338 4.320 0.001 0.000 0.217 176 A C 2.188 179.730 177.584 -0.070 0.000 1.169 176 A CA 0.713 52.719 52.037 -0.051 0.000 0.638 176 A CB -0.636 18.363 19.000 -0.001 0.000 0.812 176 A HN 0.398 nan 8.150 nan 0.000 0.446 177 L N -0.575 120.640 121.223 -0.013 0.000 2.095 177 L HA -0.047 4.293 4.340 0.001 0.000 0.204 177 L C 2.342 179.288 176.870 0.128 0.000 1.080 177 L CA 0.947 55.777 54.840 -0.016 0.000 0.759 177 L CB -0.098 42.030 42.059 0.115 0.000 0.914 177 L HN 0.170 nan 8.230 nan 0.000 0.439 178 V N 0.001 120.010 119.914 0.158 0.000 2.343 178 V HA -0.303 3.817 4.120 0.001 0.000 0.247 178 V C 2.056 178.214 176.094 0.106 0.000 1.051 178 V CA 1.984 64.393 62.300 0.183 0.000 1.036 178 V CB -0.688 31.186 31.823 0.085 0.000 0.654 178 V HN 0.476 nan 8.190 nan 0.000 0.451 179 D N -0.211 120.241 120.400 0.086 0.000 2.221 179 D HA -0.188 4.452 4.640 0.001 0.000 0.204 179 D C 1.877 178.260 176.300 0.139 0.000 0.982 179 D CA 1.468 55.561 54.000 0.155 0.000 0.857 179 D CB -0.278 40.588 40.800 0.110 0.000 0.934 179 D HN 0.543 nan 8.370 nan 0.000 0.475 180 D N -1.157 119.265 120.400 0.036 0.000 2.224 180 D HA -0.149 4.492 4.640 0.001 0.000 0.205 180 D C 1.544 177.805 176.300 -0.065 0.000 0.965 180 D CA 0.650 54.626 54.000 -0.039 0.000 0.852 180 D CB -0.105 40.603 40.800 -0.154 0.000 0.947 180 D HN 0.231 nan 8.370 nan 0.000 0.494 181 Y N -0.694 119.541 120.300 -0.109 0.000 2.315 181 Y HA -0.118 4.433 4.550 0.001 0.000 0.288 181 Y C 1.853 177.668 175.900 -0.143 0.000 1.154 181 Y CA 0.933 58.942 58.100 -0.151 0.000 1.229 181 Y CB -0.461 37.847 38.460 -0.253 0.000 0.980 181 Y HN 0.071 nan 8.280 nan 0.000 0.540 182 F N -1.619 118.399 119.950 0.113 0.000 2.146 182 F HA -0.230 4.298 4.527 0.001 0.000 0.298 182 F C 2.278 178.097 175.800 0.031 0.000 1.096 182 F CA 0.806 58.834 58.000 0.048 0.000 1.275 182 F CB -0.697 38.299 39.000 -0.006 0.000 1.008 182 F HN -0.201 nan 8.300 nan 0.000 0.480 183 V N 0.442 120.473 119.914 0.194 0.000 2.255 183 V HA -0.329 3.791 4.120 0.001 0.000 0.247 183 V C 2.318 178.459 176.094 0.078 0.000 1.051 183 V CA 1.988 64.350 62.300 0.103 0.000 1.018 183 V CB -0.757 31.097 31.823 0.053 0.000 0.641 183 V HN 0.319 nan 8.190 nan 0.000 0.445 184 L N -0.435 120.814 121.223 0.043 0.000 2.042 184 L HA -0.177 4.163 4.340 0.001 0.000 0.210 184 L C 2.191 179.066 176.870 0.008 0.000 1.076 184 L CA 1.897 56.740 54.840 0.005 0.000 0.749 184 L CB -0.473 41.554 42.059 -0.052 0.000 0.893 184 L HN 0.224 nan 8.230 nan 0.000 0.432 185 L N -0.767 120.512 121.223 0.093 0.000 2.083 185 L HA -0.192 4.148 4.340 0.001 0.000 0.209 185 L C 2.544 179.524 176.870 0.182 0.000 1.083 185 L CA 1.390 56.346 54.840 0.193 0.000 0.752 185 L CB -0.624 41.582 42.059 0.246 0.000 0.899 185 L HN 0.391 nan 8.230 nan 0.000 0.433 186 E N 0.303 120.584 120.200 0.135 0.000 2.051 186 E HA -0.225 4.125 4.350 0.001 0.000 0.192 186 E C 2.170 178.784 176.600 0.023 0.000 0.991 186 E CA 1.114 57.568 56.400 0.089 0.000 0.799 186 E CB 0.011 29.759 29.700 0.080 0.000 0.748 186 E HN 0.448 nan 8.360 nan 0.000 0.449 187 K N 0.498 120.906 120.400 0.014 0.000 2.097 187 K HA -0.128 4.192 4.320 0.001 0.000 0.206 187 K C 2.117 178.645 176.600 -0.120 0.000 1.049 187 K CA 1.018 57.306 56.287 0.002 0.000 0.933 187 K CB -0.109 32.444 32.500 0.089 0.000 0.717 187 K HN 0.116 nan 8.250 nan 0.000 0.442 188 I N 1.048 121.468 120.570 -0.251 0.000 2.353 188 I HA -0.235 3.936 4.170 0.001 0.000 0.248 188 I C 2.050 177.890 176.117 -0.462 0.000 1.119 188 I CA 1.087 62.141 61.300 -0.410 0.000 1.417 188 I CB -0.137 37.620 38.000 -0.405 0.000 1.078 188 I HN 0.142 nan 8.210 nan 0.000 0.421 189 D N 0.965 121.119 120.400 -0.410 0.000 2.149 189 D HA -0.225 4.415 4.640 0.001 0.000 0.198 189 D C 1.690 177.848 176.300 -0.236 0.000 0.990 189 D CA 1.395 55.143 54.000 -0.421 0.000 0.839 189 D CB 0.004 40.733 40.800 -0.118 0.000 0.948 189 D HN 0.245 nan 8.370 nan 0.000 0.460 190 D N 0.220 120.539 120.400 -0.136 0.000 2.117 190 D HA -0.128 4.512 4.640 0.001 0.000 0.197 190 D C 1.981 178.236 176.300 -0.075 0.000 0.987 190 D CA 0.713 54.671 54.000 -0.070 0.000 0.829 190 D CB -0.249 40.542 40.800 -0.014 0.000 0.961 190 D HN 0.361 nan 8.370 nan 0.000 0.460 191 E N 0.538 120.683 120.200 -0.091 0.000 2.110 191 E HA -0.107 4.244 4.350 0.001 0.000 0.193 191 E C 2.499 179.016 176.600 -0.139 0.000 0.988 191 E CA 0.297 56.647 56.400 -0.083 0.000 0.804 191 E CB -0.160 29.505 29.700 -0.058 0.000 0.745 191 E HN 0.402 nan 8.360 nan 0.000 0.458 192 I N 1.525 121.965 120.570 -0.216 0.000 2.179 192 I HA -0.271 3.899 4.170 0.001 0.000 0.242 192 I C 1.886 177.924 176.117 -0.131 0.000 1.088 192 I CA 1.210 62.384 61.300 -0.211 0.000 1.357 192 I CB -0.229 37.567 38.000 -0.339 0.000 1.051 192 I HN -0.047 nan 8.210 nan 0.000 0.409 193 D N 0.382 120.712 120.400 -0.116 0.000 2.117 193 D HA -0.134 4.506 4.640 0.001 0.000 0.197 193 D C 2.306 178.579 176.300 -0.045 0.000 0.987 193 D CA 1.043 55.004 54.000 -0.065 0.000 0.829 193 D CB -0.274 40.496 40.800 -0.050 0.000 0.961 193 D HN 0.117 nan 8.370 nan 0.000 0.460 194 V N 0.547 120.433 119.914 -0.047 0.000 2.427 194 V HA -0.175 3.946 4.120 0.001 0.000 0.248 194 V C 2.306 178.377 176.094 -0.038 0.000 1.051 194 V CA 0.933 63.214 62.300 -0.032 0.000 1.048 194 V CB -0.204 31.606 31.823 -0.023 0.000 0.666 194 V HN 0.139 nan 8.190 nan 0.000 0.456 195 L N 0.625 121.812 121.223 -0.060 0.000 2.179 195 L HA -0.074 4.266 4.340 0.001 0.000 0.208 195 L C 2.418 179.271 176.870 -0.028 0.000 1.096 195 L CA 1.740 56.545 54.840 -0.059 0.000 0.779 195 L CB -0.595 41.411 42.059 -0.088 0.000 0.922 195 L HN 0.600 nan 8.230 nan 0.000 0.443 196 E N -1.935 118.248 120.200 -0.028 0.000 2.512 196 E HA -0.096 4.254 4.350 0.001 0.000 0.195 196 E C 1.091 177.691 176.600 0.001 0.000 1.083 196 E CA 0.206 56.601 56.400 -0.009 0.000 0.873 196 E CB 0.027 29.719 29.700 -0.013 0.000 0.897 196 E HN 0.432 nan 8.360 nan 0.000 0.514 197 E N 1.673 121.872 120.200 -0.002 0.000 2.035 197 E HA -0.092 4.258 4.350 0.001 0.000 0.191 197 E C 1.906 178.517 176.600 0.018 0.000 0.966 197 E CA 0.593 56.996 56.400 0.005 0.000 0.823 197 E CB -0.132 29.569 29.700 0.001 0.000 0.791 197 E HN 0.273 nan 8.360 nan 0.000 0.459 198 E N 1.134 121.346 120.200 0.020 0.000 2.187 198 E HA -0.142 4.208 4.350 0.001 0.000 0.199 198 E C 2.283 178.934 176.600 0.085 0.000 1.004 198 E CA 0.581 57.006 56.400 0.042 0.000 0.813 198 E CB -0.544 29.175 29.700 0.031 0.000 0.736 198 E HN 0.047 nan 8.360 nan 0.000 0.468 199 V N 1.205 121.172 119.914 0.088 0.000 2.270 199 V HA -0.225 3.895 4.120 0.001 0.000 0.245 199 V C 2.053 178.202 176.094 0.091 0.000 1.043 199 V CA 1.922 64.318 62.300 0.161 0.000 1.014 199 V CB -0.410 31.488 31.823 0.126 0.000 0.645 199 V HN 0.243 nan 8.190 nan 0.000 0.447 200 L N -2.309 118.937 121.223 0.038 0.000 2.685 200 L HA 0.400 4.740 4.340 0.001 0.000 0.233 200 L C 1.179 178.043 176.870 -0.008 0.000 1.173 200 L CA 1.005 55.845 54.840 0.001 0.000 0.961 200 L CB -0.281 41.779 42.059 0.000 0.000 1.217 200 L HN 0.214 nan 8.230 nan 0.000 0.478 201 E N -0.224 119.979 120.200 0.004 0.000 3.001 201 E HA 0.170 4.520 4.350 0.001 0.000 0.211 201 E C 0.770 177.374 176.600 0.006 0.000 1.026 201 E CA -0.193 56.207 56.400 0.000 0.000 1.614 201 E CB 0.486 30.188 29.700 0.003 0.000 1.672 201 E HN 0.243 nan 8.360 nan 0.000 0.869 202 R N 1.968 122.483 120.500 0.026 0.000 3.534 202 R HA 0.220 4.560 4.340 0.001 0.000 0.312 202 R C -2.644 173.694 176.300 0.064 0.000 1.419 202 R CA -1.921 54.200 56.100 0.034 0.000 1.262 202 R CB 0.083 30.403 30.300 0.034 0.000 1.437 202 R HN -0.094 nan 8.270 nan 0.000 0.627 203 P HA -0.049 nan 4.420 nan 0.000 0.260 203 P C -0.995 176.387 177.300 0.137 0.000 1.172 203 P CA 0.576 63.728 63.100 0.086 0.000 0.760 203 P CB 0.693 32.310 31.700 -0.137 0.000 0.773 204 E N 1.547 121.912 120.200 0.275 0.000 2.401 204 E HA 0.125 4.475 4.350 0.001 0.000 0.280 204 E C 0.330 177.009 176.600 0.131 0.000 1.039 204 E CA -0.787 55.706 56.400 0.156 0.000 0.814 204 E CB 1.128 30.882 29.700 0.091 0.000 1.275 204 E HN 0.099 nan 8.360 nan 0.000 0.448 205 K N 1.016 121.457 120.400 0.068 0.000 2.057 205 K HA -0.170 4.150 4.320 0.001 0.000 0.206 205 K C 1.430 178.019 176.600 -0.018 0.000 1.050 205 K CA 2.158 58.459 56.287 0.023 0.000 0.935 205 K CB 0.123 32.635 32.500 0.020 0.000 0.715 205 K HN 0.448 nan 8.250 nan 0.000 0.439 206 E N -0.705 119.493 120.200 -0.004 0.000 2.371 206 E HA -0.040 4.310 4.350 0.001 0.000 0.194 206 E C 1.543 178.121 176.600 -0.037 0.000 1.012 206 E CA 1.070 57.462 56.400 -0.013 0.000 0.860 206 E CB -0.202 29.504 29.700 0.010 0.000 0.811 206 E HN 0.008 nan 8.360 nan 0.000 0.502 207 T N 0.210 114.739 114.554 -0.042 0.000 2.720 207 T HA -0.124 4.226 4.350 0.001 0.000 0.268 207 T C 1.756 176.347 174.700 -0.182 0.000 1.037 207 T CA 1.552 63.605 62.100 -0.078 0.000 1.144 207 T CB -0.295 68.574 68.868 0.001 0.000 0.864 207 T HN 0.089 nan 8.240 nan 0.000 0.444 208 V N 1.067 120.810 119.914 -0.284 0.000 2.407 208 V HA -0.202 3.918 4.120 0.001 0.000 0.248 208 V C 2.572 178.577 176.094 -0.149 0.000 1.055 208 V CA 1.677 63.780 62.300 -0.329 0.000 1.049 208 V CB -0.601 30.985 31.823 -0.396 0.000 0.662 208 V HN 0.488 nan 8.190 nan 0.000 0.455 209 Q N -0.437 119.307 119.800 -0.093 0.000 2.030 209 Q HA -0.241 4.100 4.340 0.001 0.000 0.204 209 Q C 2.511 178.508 176.000 -0.004 0.000 0.986 209 Q CA 2.030 57.818 55.803 -0.024 0.000 0.843 209 Q CB -0.168 28.565 28.738 -0.008 0.000 0.904 209 Q HN 0.549 nan 8.270 nan 0.000 0.420 210 R N -0.726 119.743 120.500 -0.053 0.000 2.120 210 R HA -0.087 4.254 4.340 0.001 0.000 0.234 210 R C 2.324 178.569 176.300 -0.091 0.000 1.123 210 R CA 1.564 57.605 56.100 -0.098 0.000 0.975 210 R CB -0.253 29.929 30.300 -0.196 0.000 0.866 210 R HN 0.261 nan 8.270 nan 0.000 0.446 211 T N -0.269 114.236 114.554 -0.081 0.000 2.643 211 T HA -0.211 4.139 4.350 0.001 0.000 0.264 211 T C 1.574 176.266 174.700 -0.013 0.000 1.045 211 T CA 1.813 63.875 62.100 -0.063 0.000 1.155 211 T CB -0.456 68.364 68.868 -0.080 0.000 0.863 211 T HN 0.382 nan 8.240 nan 0.000 0.420 212 H N 1.073 120.094 119.070 -0.082 0.000 2.319 212 H HA -0.058 4.498 4.556 0.001 0.000 0.299 212 H C 2.518 177.824 175.328 -0.037 0.000 1.092 212 H CA 1.665 57.679 56.048 -0.057 0.000 1.302 212 H CB -0.269 29.461 29.762 -0.054 0.000 1.373 212 H HN 0.103 nan 8.280 nan 0.000 0.497 213 Q N -0.193 119.593 119.800 -0.023 0.000 2.112 213 Q HA -0.142 4.199 4.340 0.001 0.000 0.206 213 Q C 2.505 178.470 176.000 -0.058 0.000 0.987 213 Q CA 1.500 57.277 55.803 -0.043 0.000 0.858 213 Q CB -0.605 28.151 28.738 0.030 0.000 0.905 213 Q HN 0.463 nan 8.270 nan 0.000 0.420 214 L N 0.920 122.103 121.223 -0.066 0.000 2.072 214 L HA -0.098 4.242 4.340 0.001 0.000 0.205 214 L C 2.299 179.108 176.870 -0.101 0.000 1.079 214 L CA 1.787 56.583 54.840 -0.073 0.000 0.752 214 L CB -0.473 41.528 42.059 -0.097 0.000 0.906 214 L HN 0.042 nan 8.230 nan 0.000 0.436 215 K N -0.565 119.763 120.400 -0.120 0.000 2.032 215 K HA -0.228 4.093 4.320 0.001 0.000 0.209 215 K C 2.304 178.810 176.600 -0.157 0.000 1.048 215 K CA 1.704 57.915 56.287 -0.127 0.000 0.927 215 K CB -0.093 32.337 32.500 -0.117 0.000 0.712 215 K HN 0.307 nan 8.250 nan 0.000 0.441 216 R N 0.302 120.662 120.500 -0.234 0.000 2.083 216 R HA -0.138 4.203 4.340 0.001 0.000 0.237 216 R C 2.143 178.382 176.300 -0.103 0.000 1.137 216 R CA 2.147 58.130 56.100 -0.196 0.000 0.951 216 R CB -0.476 29.683 30.300 -0.236 0.000 0.851 216 R HN 0.418 nan 8.270 nan 0.000 0.434 217 N N 0.120 118.775 118.700 -0.076 0.000 2.166 217 N HA -0.162 4.579 4.740 0.001 0.000 0.186 217 N C 1.539 176.995 175.510 -0.091 0.000 1.019 217 N CA 0.571 53.594 53.050 -0.046 0.000 0.856 217 N CB -0.029 38.458 38.487 -0.001 0.000 0.993 217 N HN 0.006 nan 8.380 nan 0.000 0.426 218 L N 0.768 121.933 121.223 -0.098 0.000 2.083 218 L HA -0.096 4.244 4.340 0.001 0.000 0.209 218 L C 2.092 178.898 176.870 -0.107 0.000 1.083 218 L CA 1.167 55.951 54.840 -0.093 0.000 0.752 218 L CB -0.696 41.327 42.059 -0.060 0.000 0.899 218 L HN 0.036 nan 8.230 nan 0.000 0.433 219 V N -0.749 119.103 119.914 -0.103 0.000 2.343 219 V HA -0.288 3.832 4.120 0.001 0.000 0.247 219 V C 2.514 178.560 176.094 -0.080 0.000 1.051 219 V CA 1.757 63.994 62.300 -0.105 0.000 1.036 219 V CB -0.511 31.258 31.823 -0.091 0.000 0.654 219 V HN 0.517 nan 8.190 nan 0.000 0.451 220 E N -0.245 119.925 120.200 -0.050 0.000 2.085 220 E HA -0.268 4.083 4.350 0.001 0.000 0.194 220 E C 2.194 178.789 176.600 -0.007 0.000 0.994 220 E CA 1.409 57.815 56.400 0.009 0.000 0.801 220 E CB -0.097 29.633 29.700 0.050 0.000 0.743 220 E HN 0.402 nan 8.360 nan 0.000 0.453 221 L N 1.238 122.383 121.223 -0.130 0.000 2.017 221 L HA -0.172 4.169 4.340 0.001 0.000 0.208 221 L C 2.583 179.385 176.870 -0.112 0.000 1.073 221 L CA 1.979 56.681 54.840 -0.230 0.000 0.745 221 L CB -0.638 41.263 42.059 -0.262 0.000 0.894 221 L HN 0.060 nan 8.230 nan 0.000 0.432 222 R N -0.113 120.304 120.500 -0.138 0.000 2.091 222 R HA -0.230 4.110 4.340 0.001 0.000 0.238 222 R C 2.231 178.450 176.300 -0.135 0.000 1.136 222 R CA 1.782 57.757 56.100 -0.209 0.000 0.959 222 R CB -0.535 29.565 30.300 -0.334 0.000 0.856 222 R HN 0.107 nan 8.270 nan 0.000 0.437 223 K N -0.391 119.973 120.400 -0.060 0.000 2.160 223 K HA -0.073 4.247 4.320 0.001 0.000 0.206 223 K C 1.528 178.196 176.600 0.113 0.000 1.047 223 K CA 2.300 58.603 56.287 0.027 0.000 0.930 223 K CB -0.461 32.068 32.500 0.048 0.000 0.720 223 K HN 0.396 nan 8.250 nan 0.000 0.450 224 T N -0.163 114.487 114.554 0.160 0.000 2.983 224 T HA 0.162 4.513 4.350 0.001 0.000 0.250 224 T C 1.831 176.629 174.700 0.163 0.000 1.037 224 T CA 0.788 63.027 62.100 0.231 0.000 1.142 224 T CB -0.050 69.107 68.868 0.483 0.000 0.876 224 T HN 0.067 nan 8.240 nan 0.000 0.455 225 I N -0.265 120.368 120.570 0.107 0.000 2.226 225 I HA -0.152 4.019 4.170 0.001 0.000 0.245 225 I C 2.222 178.445 176.117 0.177 0.000 1.100 225 I CA 1.200 62.518 61.300 0.030 0.000 1.374 225 I CB -0.165 37.815 38.000 -0.033 0.000 1.057 225 I HN 0.283 nan 8.210 nan 0.000 0.413 226 W N 1.718 122.995 121.300 -0.038 0.000 2.355 226 W HA -0.097 4.564 4.660 0.000 0.000 0.309 226 W C -0.306 176.211 176.519 -0.004 0.000 1.206 226 W CA 0.851 58.183 57.345 -0.022 0.000 1.284 226 W CB -2.320 27.133 29.460 -0.011 0.000 1.145 226 W HN 0.154 nan 8.180 nan 0.000 0.502 227 P HA -0.136 nan 4.420 nan 0.000 0.221 227 P C 1.966 179.305 177.300 0.065 0.000 1.150 227 P CA 1.170 64.336 63.100 0.110 0.000 0.800 227 P CB -0.240 31.523 31.700 0.104 0.000 0.787 228 L N 0.239 121.499 121.223 0.062 0.000 2.012 228 L HA -0.124 4.217 4.340 0.001 0.000 0.210 228 L C 2.802 179.692 176.870 0.033 0.000 1.073 228 L CA 1.791 56.642 54.840 0.019 0.000 0.748 228 L CB -0.718 41.306 42.059 -0.059 0.000 0.891 228 L HN -0.215 nan 8.230 nan 0.000 0.431 229 R N -0.679 119.843 120.500 0.037 0.000 2.127 229 R HA -0.177 4.164 4.340 0.001 0.000 0.238 229 R C 2.017 178.387 176.300 0.118 0.000 1.134 229 R CA 1.487 57.633 56.100 0.077 0.000 0.975 229 R CB -0.131 30.166 30.300 -0.006 0.000 0.865 229 R HN 0.443 nan 8.270 nan 0.000 0.447 230 E N -0.063 120.165 120.200 0.048 0.000 2.158 230 E HA -0.076 4.274 4.350 0.001 0.000 0.191 230 E C 2.044 178.650 176.600 0.010 0.000 0.982 230 E CA 0.580 56.993 56.400 0.022 0.000 0.823 230 E CB -0.012 29.687 29.700 -0.001 0.000 0.766 230 E HN 0.132 nan 8.360 nan 0.000 0.468 231 V N 1.278 121.200 119.914 0.014 0.000 2.233 231 V HA -0.260 3.861 4.120 0.001 0.000 0.247 231 V C 2.500 178.605 176.094 0.018 0.000 1.050 231 V CA 1.561 63.857 62.300 -0.007 0.000 1.010 231 V CB -0.480 31.337 31.823 -0.009 0.000 0.637 231 V HN 0.188 nan 8.190 nan 0.000 0.444 232 L N -0.265 121.007 121.223 0.083 0.000 2.291 232 L HA -0.088 4.252 4.340 0.001 0.000 0.214 232 L C 2.605 179.443 176.870 -0.053 0.000 1.120 232 L CA 1.439 56.359 54.840 0.133 0.000 0.799 232 L CB -0.414 41.812 42.059 0.279 0.000 0.925 232 L HN 0.331 nan 8.230 nan 0.000 0.446 233 S N -1.436 114.167 115.700 -0.162 0.000 2.371 233 S HA -0.183 4.287 4.470 0.001 0.000 0.224 233 S C 2.310 176.759 174.600 -0.252 0.000 1.029 233 S CA 1.659 59.557 58.200 -0.504 0.000 0.978 233 S CB -0.073 63.011 63.200 -0.194 0.000 0.833 233 S HN 0.405 nan 8.310 nan 0.000 0.466 234 S N 0.704 116.345 115.700 -0.100 0.000 2.355 234 S HA -0.007 4.464 4.470 0.001 0.000 0.222 234 S C 1.775 176.386 174.600 0.019 0.000 1.031 234 S CA 1.018 59.209 58.200 -0.014 0.000 0.993 234 S CB -0.519 62.718 63.200 0.060 0.000 0.859 234 S HN 0.393 nan 8.310 nan 0.000 0.453 235 L N 0.949 122.179 121.223 0.011 0.000 2.081 235 L HA -0.084 4.257 4.340 0.001 0.000 0.212 235 L C 2.099 178.871 176.870 -0.164 0.000 1.080 235 L CA 1.827 56.611 54.840 -0.094 0.000 0.754 235 L CB -1.483 40.403 42.059 -0.289 0.000 0.893 235 L HN 0.547 nan 8.230 nan 0.000 0.433 236 Y N 0.434 120.603 120.300 -0.217 0.000 2.153 236 Y HA -0.025 4.525 4.550 0.001 0.000 0.289 236 Y C 1.618 177.423 175.900 -0.159 0.000 1.119 236 Y CA 0.998 59.000 58.100 -0.163 0.000 1.116 236 Y CB -0.181 38.147 38.460 -0.220 0.000 1.004 236 Y HN -0.035 nan 8.280 nan 0.000 0.501 237 R N 1.831 121.960 120.500 -0.619 0.000 3.570 237 R HA 0.196 4.536 4.340 0.001 0.000 0.233 237 R C -0.986 175.096 176.300 -0.363 0.000 1.492 237 R CA 0.319 56.039 56.100 -0.634 0.000 1.504 237 R CB -0.068 29.900 30.300 -0.553 0.000 1.314 237 R HN 0.511 nan 8.270 nan 0.000 0.687 238 D N -1.177 119.022 120.400 -0.335 0.000 2.168 238 D HA -0.025 4.615 4.640 0.001 0.000 0.062 238 D C -1.204 174.889 176.300 -0.344 0.000 1.427 238 D CA 0.868 54.660 54.000 -0.347 0.000 1.116 238 D CB 0.753 41.305 40.800 -0.413 0.000 2.819 238 D HN -0.018 nan 8.370 nan 0.000 0.199 239 V N -0.386 119.292 119.914 -0.393 0.000 3.457 239 V HA -0.051 4.069 4.120 0.001 0.000 0.472 239 V C -2.632 173.318 176.094 -0.240 0.000 0.682 239 V CA 0.180 62.321 62.300 -0.266 0.000 1.992 239 V CB -1.457 30.277 31.823 -0.148 0.000 2.437 239 V HN 0.420 nan 8.190 nan 0.000 0.499 240 P HA 0.495 nan 4.420 nan 0.000 0.268 240 P C -2.092 175.196 177.300 -0.019 0.000 1.272 240 P CA 0.896 63.925 63.100 -0.119 0.000 0.773 240 P CB -0.388 31.231 31.700 -0.134 0.000 1.799 241 P HA 0.178 nan 4.420 nan 0.000 0.238 241 P C -0.711 176.652 177.300 0.106 0.000 1.714 241 P CA 0.514 63.661 63.100 0.079 0.000 0.908 241 P CB -0.757 31.009 31.700 0.110 0.000 1.893 242 L N 2.103 123.376 121.223 0.084 0.000 2.324 242 L HA 0.393 4.733 4.340 0.001 0.000 0.274 242 L C 1.096 178.042 176.870 0.127 0.000 1.012 242 L CA -1.380 53.541 54.840 0.134 0.000 0.859 242 L CB 1.251 43.373 42.059 0.104 0.000 1.224 242 L HN 0.082 nan 8.230 nan 0.000 0.429 243 I N 0.090 120.744 120.570 0.141 0.000 3.045 243 I HA -0.109 4.062 4.170 0.001 0.000 0.306 243 I C 0.656 176.846 176.117 0.122 0.000 1.232 243 I CA 0.059 61.427 61.300 0.114 0.000 1.415 243 I CB 0.452 38.516 38.000 0.107 0.000 1.364 243 I HN 0.623 nan 8.210 nan 0.000 0.538 244 E N 6.430 126.681 120.200 0.084 0.000 2.993 244 E HA -0.006 4.344 4.350 0.001 0.000 0.408 244 E C 0.312 176.971 176.600 0.100 0.000 0.684 244 E CA 0.792 57.238 56.400 0.077 0.000 2.506 244 E CB -0.058 29.662 29.700 0.032 0.000 1.463 244 E HN 0.599 nan 8.360 nan 0.000 0.530 245 K N 1.872 122.314 120.400 0.071 0.000 2.591 245 K HA -0.105 4.215 4.320 0.001 0.000 0.222 245 K C -0.108 176.548 176.600 0.092 0.000 1.070 245 K CA 0.578 56.909 56.287 0.073 0.000 1.187 245 K CB -0.203 32.325 32.500 0.045 0.000 1.124 245 K HN 0.269 nan 8.250 nan 0.000 0.243 246 E N -1.015 119.267 120.200 0.137 0.000 3.269 246 E HA -0.001 4.349 4.350 0.001 0.000 0.272 246 E C 0.987 177.757 176.600 0.284 0.000 1.191 246 E CA 0.497 56.999 56.400 0.171 0.000 1.940 246 E CB 0.241 30.023 29.700 0.136 0.000 2.232 246 E HN 0.185 nan 8.360 nan 0.000 0.979 247 T N 1.233 115.961 114.554 0.290 0.000 3.014 247 T HA 0.126 4.477 4.350 0.001 0.000 0.250 247 T C 1.947 176.883 174.700 0.394 0.000 1.060 247 T CA 0.405 62.726 62.100 0.369 0.000 1.040 247 T CB 0.601 69.669 68.868 0.334 0.000 0.971 247 T HN -0.127 nan 8.240 nan 0.000 0.497 248 V N 3.186 123.294 119.914 0.324 0.000 2.255 248 V HA -0.132 3.988 4.120 0.001 0.000 0.247 248 V C -0.364 175.878 176.094 0.247 0.000 1.051 248 V CA 1.897 64.395 62.300 0.331 0.000 1.018 248 V CB -1.395 30.565 31.823 0.229 0.000 0.641 248 V HN 0.335 nan 8.190 nan 0.000 0.445 249 P HA -0.208 nan 4.420 nan 0.000 0.217 249 P C 1.241 178.379 177.300 -0.270 0.000 1.148 249 P CA 1.861 64.890 63.100 -0.118 0.000 0.834 249 P CB -0.158 31.387 31.700 -0.259 0.000 0.783 250 Y N -1.830 118.356 120.300 -0.189 0.000 2.220 250 Y HA -0.056 4.495 4.550 0.001 0.000 0.291 250 Y C 2.489 178.143 175.900 -0.410 0.000 1.129 250 Y CA 0.993 58.764 58.100 -0.549 0.000 1.161 250 Y CB -1.334 36.370 38.460 -1.260 0.000 0.997 250 Y HN -0.170 nan 8.280 nan 0.000 0.522 251 F N -0.216 119.747 119.950 0.021 0.000 2.171 251 F HA -0.177 4.350 4.527 0.001 0.000 0.300 251 F C 2.574 178.407 175.800 0.055 0.000 1.090 251 F CA 1.276 59.366 58.000 0.151 0.000 1.293 251 F CB -0.297 38.812 39.000 0.181 0.000 1.013 251 F HN -0.117 nan 8.300 nan 0.000 0.486 252 R N 0.441 120.986 120.500 0.074 0.000 2.127 252 R HA -0.222 4.118 4.340 0.001 0.000 0.238 252 R C 1.766 177.980 176.300 -0.144 0.000 1.134 252 R CA 1.998 57.940 56.100 -0.264 0.000 0.975 252 R CB -0.448 29.576 30.300 -0.460 0.000 0.865 252 R HN 0.265 nan 8.270 nan 0.000 0.447 253 D N -0.907 119.421 120.400 -0.120 0.000 2.224 253 D HA -0.085 4.555 4.640 0.001 0.000 0.205 253 D C 1.633 177.780 176.300 -0.255 0.000 0.965 253 D CA 0.789 54.667 54.000 -0.203 0.000 0.852 253 D CB 0.356 41.071 40.800 -0.141 0.000 0.947 253 D HN 0.090 nan 8.370 nan 0.000 0.494 254 V N 0.202 120.138 119.914 0.038 0.000 2.488 254 V HA -0.147 3.973 4.120 0.001 0.000 0.246 254 V C 2.071 178.249 176.094 0.141 0.000 1.046 254 V CA 1.128 63.520 62.300 0.153 0.000 1.053 254 V CB -0.970 31.016 31.823 0.272 0.000 0.679 254 V HN 0.244 nan 8.190 nan 0.000 0.458 255 Y N 2.065 122.357 120.300 -0.013 0.000 2.097 255 Y HA -0.260 4.290 4.550 0.001 0.000 0.282 255 Y C 2.364 178.216 175.900 -0.080 0.000 1.152 255 Y CA 1.761 59.837 58.100 -0.040 0.000 1.136 255 Y CB -0.701 37.696 38.460 -0.105 0.000 0.975 255 Y HN 0.310 nan 8.280 nan 0.000 0.498 256 D N -0.660 119.555 120.400 -0.309 0.000 2.126 256 D HA -0.242 4.398 4.640 0.001 0.000 0.190 256 D C 2.096 178.305 176.300 -0.152 0.000 1.001 256 D CA 2.060 55.859 54.000 -0.335 0.000 0.841 256 D CB -0.602 40.016 40.800 -0.305 0.000 0.949 256 D HN 0.502 nan 8.370 nan 0.000 0.446 257 H N 0.084 119.166 119.070 0.021 0.000 2.387 257 H HA -0.073 4.483 4.556 0.001 0.000 0.299 257 H C 2.287 177.594 175.328 -0.035 0.000 1.099 257 H CA 1.315 57.437 56.048 0.123 0.000 1.315 257 H CB -0.823 29.068 29.762 0.216 0.000 1.380 257 H HN 0.116 nan 8.280 nan 0.000 0.513 258 T N 0.799 115.370 114.554 0.028 0.000 2.746 258 T HA -0.065 4.285 4.350 0.001 0.000 0.267 258 T C 2.312 176.945 174.700 -0.111 0.000 1.039 258 T CA 0.955 63.014 62.100 -0.069 0.000 1.142 258 T CB -0.231 68.640 68.868 0.004 0.000 0.866 258 T HN 0.208 nan 8.240 nan 0.000 0.444 259 I N 0.738 121.199 120.570 -0.182 0.000 2.315 259 I HA -0.178 3.992 4.170 0.001 0.000 0.248 259 I C 2.688 178.753 176.117 -0.087 0.000 1.117 259 I CA 1.329 62.513 61.300 -0.192 0.000 1.404 259 I CB -0.373 37.429 38.000 -0.330 0.000 1.071 259 I HN 0.304 nan 8.210 nan 0.000 0.419 260 Q N 1.590 121.378 119.800 -0.021 0.000 2.084 260 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 260 Q C 2.140 178.156 176.000 0.027 0.000 0.978 260 Q CA 1.854 57.690 55.803 0.055 0.000 0.844 260 Q CB -0.166 28.702 28.738 0.216 0.000 0.898 260 Q HN 0.481 nan 8.270 nan 0.000 0.426 261 I N 0.428 120.978 120.570 -0.033 0.000 2.179 261 I HA -0.286 3.884 4.170 0.001 0.000 0.242 261 I C 2.366 178.420 176.117 -0.105 0.000 1.088 261 I CA 0.988 62.206 61.300 -0.135 0.000 1.357 261 I CB -0.541 37.269 38.000 -0.318 0.000 1.051 261 I HN 0.377 nan 8.210 nan 0.000 0.409 262 A N 0.654 123.446 122.820 -0.047 0.000 1.865 262 A HA -0.282 4.038 4.320 0.001 0.000 0.217 262 A C 1.928 179.536 177.584 0.040 0.000 1.191 262 A CA 2.378 54.458 52.037 0.071 0.000 0.623 262 A CB -0.799 18.288 19.000 0.146 0.000 0.826 262 A HN 0.351 nan 8.150 nan 0.000 0.444 263 D N -0.513 119.885 120.400 -0.004 0.000 2.116 263 D HA -0.115 4.525 4.640 0.001 0.000 0.193 263 D C 2.073 178.292 176.300 -0.134 0.000 0.998 263 D CA 2.008 55.987 54.000 -0.034 0.000 0.836 263 D CB -0.715 40.064 40.800 -0.035 0.000 0.951 263 D HN 0.451 nan 8.370 nan 0.000 0.449 264 T N -0.069 114.363 114.554 -0.203 0.000 2.788 264 T HA -0.090 4.260 4.350 0.001 0.000 0.268 264 T C 2.178 176.442 174.700 -0.726 0.000 1.044 264 T CA 0.621 62.452 62.100 -0.447 0.000 1.139 264 T CB -0.339 68.296 68.868 -0.387 0.000 0.867 264 T HN -0.017 nan 8.240 nan 0.000 0.454 265 V N 1.405 121.069 119.914 -0.416 0.000 2.358 265 V HA -0.106 4.015 4.120 0.001 0.000 0.246 265 V C 2.709 178.666 176.094 -0.227 0.000 1.047 265 V CA 1.448 63.553 62.300 -0.324 0.000 1.035 265 V CB -0.457 31.264 31.823 -0.171 0.000 0.658 265 V HN 0.340 nan 8.190 nan 0.000 0.452 266 E N 0.036 120.144 120.200 -0.153 0.000 2.058 266 E HA -0.207 4.143 4.350 0.001 0.000 0.194 266 E C 2.347 178.901 176.600 -0.077 0.000 0.997 266 E CA 1.887 58.235 56.400 -0.087 0.000 0.801 266 E CB -0.873 28.826 29.700 -0.002 0.000 0.746 266 E HN 0.520 nan 8.360 nan 0.000 0.450 267 T N 0.821 115.297 114.554 -0.131 0.000 2.737 267 T HA -0.152 4.198 4.350 0.001 0.000 0.269 267 T C 1.737 176.487 174.700 0.084 0.000 1.040 267 T CA 1.216 63.273 62.100 -0.071 0.000 1.142 267 T CB -0.372 68.407 68.868 -0.147 0.000 0.861 267 T HN 0.203 nan 8.240 nan 0.000 0.456 268 F N 0.857 120.784 119.950 -0.038 0.000 2.128 268 F HA -0.012 4.515 4.527 0.001 0.000 0.295 268 F C 2.817 178.580 175.800 -0.062 0.000 1.100 268 F CA 0.353 58.321 58.000 -0.054 0.000 1.260 268 F CB -0.211 38.745 39.000 -0.073 0.000 1.009 268 F HN -0.063 nan 8.300 nan 0.000 0.476 269 R N 0.523 121.087 120.500 0.107 0.000 2.113 269 R HA -0.239 4.101 4.340 0.001 0.000 0.244 269 R C 1.648 177.961 176.300 0.022 0.000 1.142 269 R CA 2.159 58.270 56.100 0.018 0.000 0.953 269 R CB -0.861 29.409 30.300 -0.050 0.000 0.860 269 R HN 0.259 nan 8.270 nan 0.000 0.438 270 D N 0.412 120.830 120.400 0.030 0.000 2.078 270 D HA -0.102 4.538 4.640 0.001 0.000 0.193 270 D C 1.946 178.269 176.300 0.038 0.000 0.990 270 D CA 1.109 55.125 54.000 0.027 0.000 0.827 270 D CB -0.125 40.691 40.800 0.026 0.000 0.975 270 D HN 0.105 nan 8.370 nan 0.000 0.451 271 I N -0.269 120.340 120.570 0.065 0.000 2.118 271 I HA -0.274 3.896 4.170 0.001 0.000 0.241 271 I C 2.399 178.532 176.117 0.027 0.000 1.070 271 I CA 0.771 62.103 61.300 0.054 0.000 1.327 271 I CB -0.200 37.850 38.000 0.084 0.000 1.034 271 I HN -0.024 nan 8.210 nan 0.000 0.405 272 V N 0.782 120.708 119.914 0.021 0.000 2.515 272 V HA -0.235 3.885 4.120 0.001 0.000 0.250 272 V C 2.571 178.664 176.094 -0.002 0.000 1.058 272 V CA 2.011 64.307 62.300 -0.007 0.000 1.064 272 V CB -0.667 31.141 31.823 -0.025 0.000 0.675 272 V HN 0.616 nan 8.190 nan 0.000 0.461 273 S N 0.853 116.556 115.700 0.005 0.000 2.402 273 S HA -0.085 4.386 4.470 0.001 0.000 0.229 273 S C 2.029 176.636 174.600 0.012 0.000 1.021 273 S CA 1.338 59.541 58.200 0.006 0.000 0.974 273 S CB -0.645 62.556 63.200 0.003 0.000 0.800 273 S HN 0.529 nan 8.310 nan 0.000 0.484 274 G N 1.314 110.124 108.800 0.015 0.000 2.464 274 G HA2 0.041 4.001 3.960 0.001 0.000 0.217 274 G HA3 0.041 4.001 3.960 0.001 0.000 0.217 274 G C 1.241 176.157 174.900 0.025 0.000 1.138 274 G CA 0.450 45.562 45.100 0.020 0.000 0.793 274 G HN 0.405 nan 8.290 nan 0.000 0.539 275 L N 0.093 121.328 121.223 0.020 0.000 2.137 275 L HA -0.086 4.254 4.340 0.001 0.000 0.213 275 L C 2.654 179.554 176.870 0.050 0.000 1.085 275 L CA 1.116 55.972 54.840 0.026 0.000 0.760 275 L CB -0.617 41.443 42.059 0.002 0.000 0.893 275 L HN 0.160 nan 8.230 nan 0.000 0.434 276 L N -1.023 120.224 121.223 0.040 0.000 2.072 276 L HA -0.158 4.182 4.340 0.001 0.000 0.205 276 L C 2.003 178.938 176.870 0.108 0.000 1.079 276 L CA 1.541 56.417 54.840 0.059 0.000 0.752 276 L CB -0.758 41.315 42.059 0.024 0.000 0.906 276 L HN 0.250 nan 8.230 nan 0.000 0.436 277 D N -1.411 119.030 120.400 0.069 0.000 2.178 277 D HA -0.144 4.496 4.640 0.001 0.000 0.201 277 D C 2.276 178.612 176.300 0.061 0.000 0.980 277 D CA 1.028 55.064 54.000 0.059 0.000 0.842 277 D CB -0.012 40.809 40.800 0.036 0.000 0.948 277 D HN 0.148 nan 8.370 nan 0.000 0.472 278 V N 0.148 120.102 119.914 0.066 0.000 2.427 278 V HA -0.250 3.870 4.120 0.001 0.000 0.248 278 V C 1.999 178.139 176.094 0.076 0.000 1.051 278 V CA 1.332 63.665 62.300 0.056 0.000 1.048 278 V CB -0.705 31.148 31.823 0.050 0.000 0.666 278 V HN 0.259 nan 8.190 nan 0.000 0.456 279 Y N 0.340 120.635 120.300 -0.008 0.000 2.220 279 Y HA -0.176 4.374 4.550 0.001 0.000 0.291 279 Y C 2.261 178.156 175.900 -0.008 0.000 1.129 279 Y CA 1.545 59.639 58.100 -0.009 0.000 1.161 279 Y CB -0.154 38.300 38.460 -0.010 0.000 0.997 279 Y HN 0.171 nan 8.280 nan 0.000 0.522 280 L N -0.216 121.096 121.223 0.147 0.000 2.013 280 L HA -0.262 4.078 4.340 0.001 0.000 0.212 280 L C 2.500 179.341 176.870 -0.048 0.000 1.073 280 L CA 2.344 57.216 54.840 0.053 0.000 0.753 280 L CB -1.022 41.086 42.059 0.080 0.000 0.890 280 L HN 0.209 nan 8.230 nan 0.000 0.432 281 S N -1.701 113.981 115.700 -0.031 0.000 2.402 281 S HA -0.170 4.300 4.470 0.001 0.000 0.229 281 S C 2.125 176.676 174.600 -0.082 0.000 1.021 281 S CA 1.227 59.401 58.200 -0.044 0.000 0.974 281 S CB -0.294 62.894 63.200 -0.019 0.000 0.800 281 S HN 0.627 nan 8.310 nan 0.000 0.484 282 S N 0.571 116.198 115.700 -0.123 0.000 2.402 282 S HA -0.029 4.442 4.470 0.001 0.000 0.229 282 S C 1.794 176.272 174.600 -0.203 0.000 1.021 282 S CA 0.997 59.105 58.200 -0.153 0.000 0.974 282 S CB -0.182 62.915 63.200 -0.171 0.000 0.800 282 S HN 0.289 nan 8.310 nan 0.000 0.484 283 V N 0.925 120.664 119.914 -0.291 0.000 2.379 283 V HA -0.005 4.116 4.120 0.001 0.000 0.243 283 V C 2.577 178.590 176.094 -0.136 0.000 1.035 283 V CA 1.811 63.956 62.300 -0.258 0.000 1.035 283 V CB -0.658 30.932 31.823 -0.388 0.000 0.673 283 V HN 0.477 nan 8.190 nan 0.000 0.457 284 S N 0.722 116.360 115.700 -0.103 0.000 2.419 284 S HA -0.240 4.230 4.470 0.001 0.000 0.235 284 S C 1.786 176.353 174.600 -0.054 0.000 1.019 284 S CA 1.983 60.147 58.200 -0.060 0.000 0.982 284 S CB -0.493 62.683 63.200 -0.040 0.000 0.789 284 S HN 0.764 nan 8.310 nan 0.000 0.490 285 N N 0.984 119.645 118.700 -0.065 0.000 2.333 285 N HA 0.021 4.761 4.740 0.001 0.000 0.178 285 N C 1.543 177.020 175.510 -0.055 0.000 1.018 285 N CA 0.936 53.954 53.050 -0.054 0.000 0.882 285 N CB -0.001 38.455 38.487 -0.053 0.000 0.984 285 N HN 0.220 nan 8.380 nan 0.000 0.434 286 K N -0.416 119.942 120.400 -0.070 0.000 2.031 286 K HA -0.037 4.284 4.320 0.001 0.000 0.205 286 K C 1.741 178.310 176.600 -0.051 0.000 1.049 286 K CA 1.450 57.699 56.287 -0.063 0.000 0.939 286 K CB -0.446 32.007 32.500 -0.077 0.000 0.717 286 K HN 0.150 nan 8.250 nan 0.000 0.438 287 T N 1.616 116.139 114.554 -0.052 0.000 2.656 287 T HA -0.271 4.080 4.350 0.001 0.000 0.262 287 T C 1.573 176.252 174.700 -0.035 0.000 1.070 287 T CA 2.184 64.260 62.100 -0.040 0.000 1.160 287 T CB -0.542 68.303 68.868 -0.037 0.000 0.855 287 T HN 0.261 nan 8.240 nan 0.000 0.456 288 N N 0.343 119.022 118.700 -0.035 0.000 2.069 288 N HA -0.135 4.605 4.740 0.001 0.000 0.196 288 N C 1.866 177.354 175.510 -0.037 0.000 1.024 288 N CA 1.803 54.834 53.050 -0.032 0.000 0.869 288 N CB -0.159 38.309 38.487 -0.031 0.000 1.035 288 N HN 0.584 nan 8.380 nan 0.000 0.434 289 E N -0.667 119.510 120.200 -0.039 0.000 2.028 289 E HA -0.088 4.262 4.350 0.001 0.000 0.190 289 E C 1.988 178.562 176.600 -0.044 0.000 0.984 289 E CA 1.058 57.432 56.400 -0.042 0.000 0.800 289 E CB -0.063 29.614 29.700 -0.039 0.000 0.758 289 E HN 0.074 nan 8.360 nan 0.000 0.448 290 V N 1.632 121.523 119.914 -0.037 0.000 2.317 290 V HA -0.347 3.774 4.120 0.001 0.000 0.251 290 V C 2.372 178.445 176.094 -0.035 0.000 1.065 290 V CA 1.574 63.854 62.300 -0.033 0.000 1.049 290 V CB -0.454 31.353 31.823 -0.027 0.000 0.651 290 V HN 0.368 nan 8.190 nan 0.000 0.450 291 M N -0.574 119.006 119.600 -0.035 0.000 2.086 291 M HA -0.174 4.307 4.480 0.001 0.000 0.261 291 M C 2.210 178.481 176.300 -0.049 0.000 1.067 291 M CA 1.867 57.147 55.300 -0.033 0.000 1.116 291 M CB -0.975 31.609 32.600 -0.026 0.000 1.348 291 M HN 0.343 nan 8.290 nan 0.000 0.407 292 K N -0.306 120.055 120.400 -0.065 0.000 2.026 292 K HA -0.099 4.222 4.320 0.001 0.000 0.208 292 K C 2.035 178.547 176.600 -0.147 0.000 1.048 292 K CA 1.135 57.357 56.287 -0.109 0.000 0.929 292 K CB -0.392 32.045 32.500 -0.106 0.000 0.713 292 K HN 0.077 nan 8.250 nan 0.000 0.439 293 V N 1.954 121.805 119.914 -0.104 0.000 2.255 293 V HA -0.276 3.844 4.120 0.001 0.000 0.247 293 V C 2.215 178.266 176.094 -0.072 0.000 1.051 293 V CA 1.720 63.966 62.300 -0.090 0.000 1.018 293 V CB -0.380 31.411 31.823 -0.053 0.000 0.641 293 V HN 0.342 nan 8.190 nan 0.000 0.445 294 L N -0.423 120.772 121.223 -0.048 0.000 2.042 294 L HA -0.231 4.109 4.340 0.001 0.000 0.210 294 L C 2.497 179.351 176.870 -0.028 0.000 1.076 294 L CA 2.317 57.142 54.840 -0.024 0.000 0.749 294 L CB -0.416 41.633 42.059 -0.016 0.000 0.893 294 L HN 0.425 nan 8.230 nan 0.000 0.432 295 T N 0.008 114.527 114.554 -0.059 0.000 2.904 295 T HA -0.108 4.242 4.350 0.001 0.000 0.267 295 T C 1.682 176.330 174.700 -0.088 0.000 1.059 295 T CA 1.441 63.511 62.100 -0.049 0.000 1.137 295 T CB -0.224 68.622 68.868 -0.036 0.000 0.879 295 T HN 0.516 nan 8.240 nan 0.000 0.467 296 I N -0.267 120.158 120.570 -0.241 0.000 2.193 296 I HA 0.054 4.224 4.170 0.001 0.000 0.240 296 I C 2.113 178.185 176.117 -0.074 0.000 1.084 296 I CA 1.135 62.217 61.300 -0.363 0.000 1.365 296 I CB -0.747 36.765 38.000 -0.814 0.000 1.064 296 I HN -0.042 nan 8.210 nan 0.000 0.410 297 I N 1.851 122.414 120.570 -0.012 0.000 2.194 297 I HA -0.326 3.845 4.170 0.001 0.000 0.246 297 I C 2.729 178.962 176.117 0.193 0.000 1.093 297 I CA 1.995 63.388 61.300 0.155 0.000 1.355 297 I CB -0.761 37.332 38.000 0.155 0.000 1.046 297 I HN 0.436 nan 8.210 nan 0.000 0.413 298 A N -1.304 121.576 122.820 0.099 0.000 1.845 298 A HA -0.260 4.060 4.320 0.001 0.000 0.215 298 A C 2.490 180.126 177.584 0.086 0.000 1.195 298 A CA 2.463 54.558 52.037 0.097 0.000 0.616 298 A CB -1.360 17.673 19.000 0.054 0.000 0.832 298 A HN 0.384 nan 8.150 nan 0.000 0.443 299 T N -0.111 114.486 114.554 0.070 0.000 2.929 299 T HA -0.082 4.269 4.350 0.001 0.000 0.271 299 T C 1.663 176.378 174.700 0.026 0.000 1.085 299 T CA 1.540 63.685 62.100 0.076 0.000 1.125 299 T CB -0.699 68.271 68.868 0.170 0.000 0.874 299 T HN 0.552 nan 8.240 nan 0.000 0.494 300 I N -3.158 117.386 120.570 -0.043 0.000 2.385 300 I HA 0.207 4.377 4.170 0.001 0.000 0.244 300 I C 1.635 177.615 176.117 -0.229 0.000 1.089 300 I CA 0.939 62.111 61.300 -0.213 0.000 1.410 300 I CB -0.679 37.079 38.000 -0.403 0.000 1.117 300 I HN 0.024 nan 8.210 nan 0.000 0.429 301 F N 1.027 121.004 119.950 0.045 0.000 2.771 301 F HA 0.100 4.627 4.527 0.001 0.000 0.299 301 F C 2.290 178.113 175.800 0.038 0.000 1.177 301 F CA 0.342 58.364 58.000 0.036 0.000 1.450 301 F CB -0.200 38.816 39.000 0.027 0.000 1.114 301 F HN 0.084 nan 8.300 nan 0.000 0.587 302 M N 0.551 120.242 119.600 0.151 0.000 2.171 302 M HA -0.011 4.469 4.480 0.001 0.000 0.260 302 M C -0.231 176.136 176.300 0.112 0.000 1.087 302 M CA 1.403 56.769 55.300 0.109 0.000 1.154 302 M CB -2.049 30.585 32.600 0.057 0.000 1.331 302 M HN -0.087 nan 8.290 nan 0.000 0.431 303 P HA -0.082 nan 4.420 nan 0.000 0.219 303 P C 1.889 179.292 177.300 0.172 0.000 1.150 303 P CA 1.204 64.379 63.100 0.124 0.000 0.814 303 P CB -0.159 31.567 31.700 0.042 0.000 0.787 304 L N -0.495 120.791 121.223 0.105 0.000 2.046 304 L HA -0.118 4.222 4.340 0.001 0.000 0.208 304 L C 2.431 179.362 176.870 0.102 0.000 1.077 304 L CA 2.007 56.901 54.840 0.091 0.000 0.747 304 L CB -1.689 40.428 42.059 0.097 0.000 0.896 304 L HN 0.033 nan 8.230 nan 0.000 0.432 305 T N -0.289 114.353 114.554 0.147 0.000 2.929 305 T HA -0.197 4.153 4.350 0.001 0.000 0.271 305 T C 1.482 176.238 174.700 0.094 0.000 1.085 305 T CA 1.157 63.324 62.100 0.112 0.000 1.125 305 T CB -0.277 68.666 68.868 0.124 0.000 0.874 305 T HN 0.314 nan 8.240 nan 0.000 0.494 306 F N 2.308 122.246 119.950 -0.021 0.000 2.149 306 F HA 0.056 4.583 4.527 0.001 0.000 0.294 306 F C 1.972 177.705 175.800 -0.111 0.000 1.095 306 F CA 0.837 58.805 58.000 -0.053 0.000 1.276 306 F CB -0.285 38.689 39.000 -0.044 0.000 1.023 306 F HN 0.175 nan 8.300 nan 0.000 0.480 307 I N -0.332 119.996 120.570 -0.404 0.000 2.353 307 I HA -0.004 4.166 4.170 0.001 0.000 0.248 307 I C 2.326 178.086 176.117 -0.594 0.000 1.119 307 I CA 1.406 62.330 61.300 -0.627 0.000 1.417 307 I CB -1.417 36.407 38.000 -0.294 0.000 1.078 307 I HN 0.132 nan 8.210 nan 0.000 0.421 308 A N 1.651 124.292 122.820 -0.298 0.000 2.070 308 A HA 0.006 4.326 4.320 0.001 0.000 0.220 308 A C 2.293 179.755 177.584 -0.203 0.000 1.159 308 A CA 1.633 53.560 52.037 -0.183 0.000 0.656 308 A CB -1.293 17.682 19.000 -0.041 0.000 0.800 308 A HN 0.608 nan 8.150 nan 0.000 0.453 309 G N 0.389 109.020 108.800 -0.282 0.000 2.595 309 G HA2 0.063 4.024 3.960 0.001 0.000 0.213 309 G HA3 0.063 4.024 3.960 0.001 0.000 0.213 309 G C 1.345 176.068 174.900 -0.295 0.000 1.141 309 G CA 0.628 45.604 45.100 -0.207 0.000 0.806 309 G HN 0.802 nan 8.290 nan 0.000 0.530 310 I N -2.490 117.725 120.570 -0.592 0.000 3.164 310 I HA 0.091 4.262 4.170 0.001 0.000 0.278 310 I C -0.146 175.847 176.117 -0.207 0.000 1.320 310 I CA 0.248 61.239 61.300 -0.515 0.000 1.422 310 I CB -0.313 37.267 38.000 -0.699 0.000 1.066 310 I HN -0.064 nan 8.210 nan 0.000 0.503 311 Y N 2.569 122.809 120.300 -0.099 0.000 2.854 311 Y HA 0.768 5.319 4.550 0.001 0.000 0.330 311 Y C 0.735 176.619 175.900 -0.028 0.000 1.037 311 Y CA -1.100 56.971 58.100 -0.048 0.000 1.263 311 Y CB 0.363 38.805 38.460 -0.029 0.000 1.120 311 Y HN 0.288 nan 8.280 nan 0.000 0.532 312 G N 0.485 109.354 108.800 0.113 0.000 2.339 312 G HA2 0.072 4.032 3.960 0.001 0.000 0.275 312 G HA3 0.072 4.032 3.960 0.001 0.000 0.275 312 G C -0.597 174.340 174.900 0.061 0.000 1.323 312 G CA -1.189 43.971 45.100 0.100 0.000 0.927 312 G HN 0.126 nan 8.290 nan 0.000 0.486 318 M N 0.782 120.382 119.600 -0.000 0.000 2.124 318 M HA 0.838 5.318 4.480 0.001 0.000 0.280 318 M C -0.710 175.585 176.300 -0.009 0.000 0.954 318 M CA -1.012 54.288 55.300 0.000 0.000 0.958 318 M CB 0.134 32.739 32.600 0.008 0.000 1.611 318 M HN 1.268 nan 8.290 nan 0.000 0.449 319 P HA 0.182 nan 4.420 nan 0.000 0.219 319 P C 0.514 177.794 177.300 -0.034 0.000 1.161 319 P CA 3.586 66.674 63.100 -0.019 0.000 0.909 319 P CB 0.185 31.878 31.700 -0.013 0.000 0.793 320 E N -4.230 115.947 120.200 -0.038 0.000 4.032 320 E HA 0.588 4.938 4.350 0.001 0.000 0.202 320 E C 0.543 177.135 176.600 -0.014 0.000 1.093 320 E CA 0.751 57.141 56.400 -0.017 0.000 1.472 320 E CB -0.963 28.736 29.700 -0.001 0.000 1.197 320 E HN 0.633 nan 8.360 nan 0.000 0.396 321 L N -0.468 120.731 121.223 -0.040 0.000 2.242 321 L HA 0.785 5.125 4.340 0.001 0.000 0.202 321 L C 2.844 179.650 176.870 -0.107 0.000 1.217 321 L CA 2.731 57.534 54.840 -0.061 0.000 1.714 321 L CB -1.565 40.465 42.059 -0.048 0.000 1.482 321 L HN 2.024 nan 8.230 nan 0.000 0.853 322 R N -3.381 117.025 120.500 -0.158 0.000 3.994 322 R HA -0.221 4.120 4.340 0.001 0.000 0.403 322 R C 1.849 178.085 176.300 -0.105 0.000 1.126 322 R CA 3.085 59.075 56.100 -0.184 0.000 1.143 322 R CB -3.126 27.016 30.300 -0.264 0.000 1.695 322 R HN 2.717 nan 8.270 nan 0.000 0.555 323 W N -2.589 118.668 121.300 -0.072 0.000 4.977 323 W HA 0.585 5.245 4.660 0.001 0.000 0.185 323 W C 2.165 178.662 176.519 -0.036 0.000 1.003 323 W CA 0.772 58.086 57.345 -0.051 0.000 1.997 323 W CB -0.316 29.119 29.460 -0.043 0.000 0.712 323 W HN 1.305 nan 8.180 nan 0.000 1.014 324 K N 0.823 121.205 120.400 -0.029 0.000 2.978 324 K HA 0.427 4.747 4.320 0.001 0.000 0.261 324 K C 0.172 176.766 176.600 -0.009 0.000 1.181 324 K CA 0.269 56.545 56.287 -0.017 0.000 1.164 324 K CB -2.498 29.994 32.500 -0.013 0.000 1.331 324 K HN 1.316 nan 8.250 nan 0.000 0.266 325 W N -0.903 120.394 121.300 -0.006 0.000 2.251 325 W HA 0.434 5.094 4.660 0.001 0.000 0.327 325 W C 1.408 177.947 176.519 0.033 0.000 1.361 325 W CA -0.540 56.815 57.345 0.016 0.000 1.234 325 W CB -0.064 29.402 29.460 0.009 0.000 1.212 325 W HN 1.614 nan 8.180 nan 0.000 0.557 326 G N 0.492 109.323 108.800 0.052 0.000 2.141 326 G HA2 -0.313 3.648 3.960 0.001 0.000 0.231 326 G HA3 -0.313 3.648 3.960 0.001 0.000 0.231 326 G C 0.500 175.449 174.900 0.082 0.000 0.984 326 G CA 1.166 46.294 45.100 0.048 0.000 0.660 326 G HN 2.200 nan 8.290 nan 0.000 0.525 327 Y N 1.409 121.691 120.300 -0.029 0.000 2.441 327 Y HA 0.284 4.834 4.550 0.001 0.000 0.288 327 Y C -0.455 175.451 175.900 0.010 0.000 1.118 327 Y CA 0.854 58.943 58.100 -0.019 0.000 1.215 327 Y CB 0.174 38.616 38.460 -0.032 0.000 1.118 327 Y HN 0.230 nan 8.280 nan 0.000 0.547 328 P HA -0.006 nan 4.420 nan 0.000 0.245 328 P C 1.180 178.440 177.300 -0.066 0.000 1.212 328 P CA 0.846 63.901 63.100 -0.075 0.000 0.774 328 P CB 0.421 32.168 31.700 0.080 0.000 0.999 329 V N -0.612 119.281 119.914 -0.034 0.000 2.878 329 V HA -0.088 4.032 4.120 0.001 0.000 0.250 329 V C 2.563 178.637 176.094 -0.033 0.000 1.075 329 V CA 0.933 63.220 62.300 -0.021 0.000 1.096 329 V CB -0.337 31.489 31.823 0.006 0.000 0.724 329 V HN -0.048 nan 8.190 nan 0.000 0.467 330 V N -0.066 119.815 119.914 -0.054 0.000 2.244 330 V HA -0.220 3.900 4.120 0.001 0.000 0.244 330 V C 2.335 178.370 176.094 -0.098 0.000 1.042 330 V CA 1.954 64.231 62.300 -0.037 0.000 1.006 330 V CB -0.416 31.431 31.823 0.040 0.000 0.641 330 V HN 0.415 nan 8.190 nan 0.000 0.446 331 L N 0.068 121.166 121.223 -0.209 0.000 2.089 331 L HA -0.261 4.079 4.340 0.001 0.000 0.213 331 L C 2.607 179.422 176.870 -0.091 0.000 1.079 331 L CA 1.766 56.499 54.840 -0.177 0.000 0.758 331 L CB -0.677 41.227 42.059 -0.258 0.000 0.891 331 L HN 0.414 nan 8.230 nan 0.000 0.433 332 A N -0.884 121.891 122.820 -0.075 0.000 1.929 332 A HA -0.094 4.226 4.320 0.001 0.000 0.216 332 A C 2.245 179.809 177.584 -0.033 0.000 1.176 332 A CA 1.299 53.311 52.037 -0.042 0.000 0.628 332 A CB -0.578 18.404 19.000 -0.030 0.000 0.816 332 A HN 0.201 nan 8.150 nan 0.000 0.444 333 V N 0.155 120.050 119.914 -0.031 0.000 2.626 333 V HA -0.251 3.869 4.120 0.001 0.000 0.252 333 V C 2.496 178.572 176.094 -0.029 0.000 1.067 333 V CA 1.893 64.178 62.300 -0.024 0.000 1.081 333 V CB -0.701 31.114 31.823 -0.013 0.000 0.686 333 V HN 0.558 nan 8.190 nan 0.000 0.468 334 M N 0.036 119.615 119.600 -0.034 0.000 2.394 334 M HA 0.008 4.488 4.480 0.001 0.000 0.264 334 M C 2.103 178.385 176.300 -0.031 0.000 1.073 334 M CA 1.645 56.926 55.300 -0.031 0.000 1.111 334 M CB -0.519 32.064 32.600 -0.028 0.000 1.401 334 M HN 0.471 nan 8.290 nan 0.000 0.448 335 G N -0.608 108.174 108.800 -0.029 0.000 2.539 335 G HA2 0.012 3.972 3.960 0.001 0.000 0.215 335 G HA3 0.012 3.972 3.960 0.001 0.000 0.215 335 G C 1.481 176.364 174.900 -0.029 0.000 1.141 335 G CA 0.031 45.117 45.100 -0.024 0.000 0.806 335 G HN 0.230 nan 8.290 nan 0.000 0.533 336 V N 2.139 122.035 119.914 -0.031 0.000 2.283 336 V HA -0.106 4.014 4.120 0.001 0.000 0.243 336 V C 2.669 178.735 176.094 -0.046 0.000 1.039 336 V CA 1.778 64.058 62.300 -0.033 0.000 1.016 336 V CB -0.323 31.483 31.823 -0.028 0.000 0.650 336 V HN 0.596 nan 8.190 nan 0.000 0.449 337 I N -1.201 119.338 120.570 -0.051 0.000 3.291 337 I HA 0.111 4.281 4.170 0.001 0.000 0.279 337 I C 1.975 178.040 176.117 -0.087 0.000 1.294 337 I CA 1.312 62.569 61.300 -0.071 0.000 1.428 337 I CB -0.404 37.558 38.000 -0.063 0.000 1.070 337 I HN 0.128 nan 8.210 nan 0.000 0.478 338 A N 0.965 123.739 122.820 -0.076 0.000 2.044 338 A HA 0.195 4.515 4.320 0.001 0.000 0.213 338 A C 2.141 179.686 177.584 -0.065 0.000 1.169 338 A CA 0.846 52.828 52.037 -0.092 0.000 0.724 338 A CB -0.309 18.638 19.000 -0.088 0.000 0.840 338 A HN 0.314 nan 8.150 nan 0.000 0.463 339 V N 0.691 120.576 119.914 -0.047 0.000 3.354 339 V HA -0.055 4.066 4.120 0.001 0.000 0.258 339 V C 2.127 178.197 176.094 -0.040 0.000 1.159 339 V CA 1.185 63.467 62.300 -0.029 0.000 1.125 339 V CB -0.437 31.376 31.823 -0.016 0.000 0.774 339 V HN 0.742 nan 8.190 nan 0.000 0.464 340 I N -3.378 117.153 120.570 -0.066 0.000 3.111 340 I HA -0.030 4.140 4.170 0.001 0.000 0.272 340 I C 2.149 178.176 176.117 -0.151 0.000 1.268 340 I CA 1.029 62.276 61.300 -0.089 0.000 1.467 340 I CB -0.255 37.686 38.000 -0.097 0.000 1.087 340 I HN 0.089 nan 8.210 nan 0.000 0.467 341 M N 1.284 120.787 119.600 -0.161 0.000 2.102 341 M HA -0.000 4.480 4.480 0.001 0.000 0.259 341 M C 2.498 178.695 176.300 -0.171 0.000 1.083 341 M CA 1.370 56.516 55.300 -0.257 0.000 1.141 341 M CB -1.189 31.341 32.600 -0.115 0.000 1.318 341 M HN 0.159 nan 8.290 nan 0.000 0.421 342 V N 0.104 120.032 119.914 0.023 0.000 2.469 342 V HA -0.152 3.968 4.120 0.001 0.000 0.251 342 V C 1.502 177.641 176.094 0.075 0.000 1.064 342 V CA 0.935 63.311 62.300 0.128 0.000 1.066 342 V CB -0.619 31.259 31.823 0.091 0.000 0.667 342 V HN 0.200 nan 8.190 nan 0.000 0.461 343 V N 0.087 120.011 119.914 0.017 0.000 2.224 343 V HA 0.231 4.352 4.120 0.001 0.000 0.289 343 V C 0.225 176.333 176.094 0.023 0.000 1.518 343 V CA 0.331 62.639 62.300 0.014 0.000 1.533 343 V CB -0.745 31.081 31.823 0.006 0.000 1.460 343 V HN 0.663 nan 8.190 nan 0.000 0.515 344 Y N 0.212 120.394 120.300 -0.198 0.000 2.498 344 Y HA 0.214 4.764 4.550 0.001 0.000 0.298 344 Y C 0.908 176.646 175.900 -0.269 0.000 0.994 344 Y CA -0.018 57.910 58.100 -0.286 0.000 0.958 344 Y CB 0.171 38.361 38.460 -0.451 0.000 1.402 344 Y HN 0.269 nan 8.280 nan 0.000 0.581 345 F N 1.652 121.642 119.950 0.066 0.000 2.696 345 F HA 0.293 4.820 4.527 0.001 0.000 0.296 345 F C 1.227 177.002 175.800 -0.040 0.000 1.181 345 F CA 0.129 58.115 58.000 -0.024 0.000 1.411 345 F CB 0.343 39.369 39.000 0.044 0.000 1.014 345 F HN -0.114 nan 8.300 nan 0.000 0.512 346 K N 1.075 121.507 120.400 0.053 0.000 2.438 346 K HA 0.122 4.443 4.320 0.001 0.000 0.205 346 K C 0.304 176.885 176.600 -0.032 0.000 1.033 346 K CA 0.091 56.392 56.287 0.022 0.000 1.089 346 K CB 0.242 32.755 32.500 0.022 0.000 0.857 346 K HN -0.018 nan 8.250 nan 0.000 0.522 347 K N 0.832 121.176 120.400 -0.093 0.000 3.237 347 K HA 0.183 4.503 4.320 0.001 0.000 0.197 347 K C -0.673 175.836 176.600 -0.152 0.000 1.133 347 K CA -0.175 56.028 56.287 -0.140 0.000 0.944 347 K CB 0.066 32.440 32.500 -0.211 0.000 0.952 347 K HN 0.032 nan 8.250 nan 0.000 0.515 348 K N 0.189 120.551 120.400 -0.064 0.000 6.119 348 K HA -0.084 4.237 4.320 0.001 0.000 0.764 348 K C -1.416 175.188 176.600 0.006 0.000 0.973 348 K CA -0.525 55.744 56.287 -0.031 0.000 1.095 348 K CB -0.014 32.466 32.500 -0.033 0.000 2.046 348 K HN 0.146 nan 8.250 nan 0.000 1.050 349 K N 0.000 120.412 120.400 0.020 0.000 2.780 349 K HA 0.000 4.320 4.320 0.001 0.000 0.191 349 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 349 K CB 0.000 32.508 32.500 0.013 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543