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 2rk4_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVIRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 S N 1.935 117.632 115.700 -0.005 0.000 2.610 3 S HA 0.431 4.900 4.470 -0.000 0.000 0.273 3 S C 0.438 175.037 174.600 -0.001 0.000 1.274 3 S CA -0.585 57.614 58.200 -0.001 0.000 1.023 3 S CB 0.890 64.092 63.200 0.003 0.000 0.962 3 S HN 0.660 nan 8.310 nan 0.000 0.523 4 K N 1.236 121.638 120.400 0.003 0.000 2.149 4 K HA 0.380 4.699 4.320 -0.000 0.000 0.245 4 K C -0.194 176.422 176.600 0.027 0.000 1.024 4 K CA -0.155 56.138 56.287 0.009 0.000 0.899 4 K CB 0.423 32.927 32.500 0.008 0.000 1.038 4 K HN 0.485 nan 8.250 nan 0.000 0.496 5 R N -0.231 120.301 120.500 0.054 0.000 2.673 5 R HA 0.514 4.854 4.340 -0.000 0.000 0.281 5 R C -1.384 175.035 176.300 0.199 0.000 0.991 5 R CA -0.761 55.414 56.100 0.125 0.000 0.896 5 R CB 2.150 32.519 30.300 0.116 0.000 1.201 5 R HN 0.640 nan 8.270 nan 0.000 0.457 6 A N 2.450 125.372 122.820 0.170 0.000 2.355 6 A HA 0.629 4.949 4.320 -0.000 0.000 0.317 6 A C -1.519 176.009 177.584 -0.093 0.000 1.094 6 A CA -0.639 51.434 52.037 0.059 0.000 0.764 6 A CB 1.333 20.329 19.000 -0.006 0.000 1.230 6 A HN 0.525 nan 8.150 nan 0.000 0.448 7 L N 3.227 124.252 121.223 -0.330 0.000 2.287 7 L HA 0.662 5.002 4.340 -0.000 0.000 0.287 7 L C -1.032 175.686 176.870 -0.254 0.000 1.022 7 L CA -0.205 54.304 54.840 -0.553 0.000 0.814 7 L CB 1.581 43.051 42.059 -0.981 0.000 1.217 7 L HN 0.392 nan 8.230 nan 0.000 0.420 8 V N 6.928 126.737 119.914 -0.175 0.000 2.357 8 V HA 0.429 4.548 4.120 -0.000 0.000 0.284 8 V C 0.185 176.230 176.094 -0.081 0.000 1.018 8 V CA -0.464 61.782 62.300 -0.090 0.000 0.841 8 V CB 1.364 33.156 31.823 -0.052 0.000 0.991 8 V HN 0.584 nan 8.190 nan 0.000 0.437 9 I N 6.034 126.569 120.570 -0.058 0.000 2.315 9 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 9 I C -0.560 175.543 176.117 -0.024 0.000 1.006 9 I CA -0.478 60.794 61.300 -0.046 0.000 1.265 9 I CB 1.396 39.373 38.000 -0.038 0.000 1.387 9 I HN 0.379 nan 8.210 nan 0.000 0.475 10 L N 7.727 128.936 121.223 -0.023 0.000 2.316 10 L HA 0.742 5.081 4.340 -0.000 0.000 0.280 10 L C -0.207 176.656 176.870 -0.011 0.000 1.006 10 L CA -0.155 54.675 54.840 -0.016 0.000 0.836 10 L CB 0.977 43.025 42.059 -0.018 0.000 1.221 10 L HN 0.667 nan 8.230 nan 0.000 0.418 11 A N 4.522 127.337 122.820 -0.008 0.000 2.337 11 A HA 0.545 4.865 4.320 -0.000 0.000 0.331 11 A C -0.454 177.126 177.584 -0.007 0.000 1.137 11 A CA -0.843 51.191 52.037 -0.004 0.000 0.807 11 A CB 0.751 19.752 19.000 0.002 0.000 1.250 11 A HN 0.691 nan 8.150 nan 0.000 0.468 12 K N 0.344 120.741 120.400 -0.005 0.000 2.511 12 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 12 K C 1.145 177.739 176.600 -0.010 0.000 1.008 12 K CA 1.534 57.817 56.287 -0.007 0.000 1.050 12 K CB -0.111 32.385 32.500 -0.005 0.000 0.889 12 K HN 1.802 nan 8.250 nan 0.000 0.484 13 G N 1.817 110.609 108.800 -0.013 0.000 2.179 13 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.260 13 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.260 13 G C 0.179 175.066 174.900 -0.022 0.000 0.977 13 G CA 0.118 45.208 45.100 -0.018 0.000 0.641 13 G HN 0.959 nan 8.290 nan 0.000 0.533 14 A N -0.008 122.800 122.820 -0.020 0.000 2.466 14 A HA 0.488 4.808 4.320 -0.000 0.000 0.238 14 A C 0.734 178.300 177.584 -0.029 0.000 1.074 14 A CA 0.302 52.325 52.037 -0.024 0.000 0.774 14 A CB 0.324 19.312 19.000 -0.019 0.000 1.015 14 A HN 0.324 nan 8.150 nan 0.000 0.498 15 E N 1.325 121.503 120.200 -0.037 0.000 2.220 15 E HA 0.000 4.350 4.350 -0.000 0.000 0.272 15 E C 1.174 177.754 176.600 -0.034 0.000 1.099 15 E CA -0.049 56.327 56.400 -0.040 0.000 0.907 15 E CB 0.537 30.205 29.700 -0.053 0.000 1.022 15 E HN 0.729 nan 8.360 nan 0.000 0.428 16 E N 5.019 125.202 120.200 -0.028 0.000 2.153 16 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 16 E C 1.440 178.022 176.600 -0.031 0.000 0.988 16 E CA 1.022 57.407 56.400 -0.024 0.000 0.811 16 E CB -0.237 29.452 29.700 -0.018 0.000 0.746 16 E HN 0.549 nan 8.360 nan 0.000 0.466 17 M N 0.739 120.318 119.600 -0.035 0.000 2.175 17 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 17 M C 1.887 178.144 176.300 -0.071 0.000 1.063 17 M CA 1.588 56.858 55.300 -0.051 0.000 1.119 17 M CB -0.266 32.310 32.600 -0.040 0.000 1.377 17 M HN 0.048 nan 8.290 nan 0.000 0.415 18 E N -0.544 119.620 120.200 -0.059 0.000 2.482 18 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 18 E C 1.599 178.188 176.600 -0.018 0.000 1.047 18 E CA 0.877 57.242 56.400 -0.057 0.000 0.869 18 E CB 0.051 29.703 29.700 -0.080 0.000 0.836 18 E HN 0.468 nan 8.360 nan 0.000 0.520 19 T N -0.162 114.377 114.554 -0.024 0.000 2.925 19 T HA -0.027 4.323 4.350 -0.000 0.000 0.245 19 T C 2.066 176.754 174.700 -0.021 0.000 1.025 19 T CA 0.400 62.493 62.100 -0.011 0.000 1.149 19 T CB -0.008 68.851 68.868 -0.016 0.000 0.866 19 T HN -0.042 nan 8.240 nan 0.000 0.437 20 V N 1.650 121.543 119.914 -0.036 0.000 2.453 20 V HA -0.057 4.062 4.120 -0.000 0.000 0.247 20 V C 2.379 178.432 176.094 -0.068 0.000 1.048 20 V CA 1.278 63.554 62.300 -0.040 0.000 1.049 20 V CB -0.644 31.160 31.823 -0.031 0.000 0.672 20 V HN 0.426 nan 8.190 nan 0.000 0.457 21 I N 0.122 120.616 120.570 -0.127 0.000 2.142 21 I HA -0.163 4.006 4.170 -0.000 0.000 0.240 21 I C -0.147 175.881 176.117 -0.149 0.000 1.078 21 I CA 1.811 62.964 61.300 -0.245 0.000 1.343 21 I CB -1.407 36.284 38.000 -0.515 0.000 1.046 21 I HN 0.355 nan 8.210 nan 0.000 0.405 22 P HA -0.107 nan 4.420 nan 0.000 0.216 22 P C 1.984 179.262 177.300 -0.038 0.000 1.153 22 P CA 1.118 64.198 63.100 -0.032 0.000 0.848 22 P CB 0.049 31.779 31.700 0.050 0.000 0.787 23 V N 0.648 120.545 119.914 -0.028 0.000 2.287 23 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 23 V C 2.301 178.386 176.094 -0.016 0.000 1.053 23 V CA 2.377 64.664 62.300 -0.022 0.000 1.027 23 V CB -1.171 30.641 31.823 -0.018 0.000 0.646 23 V HN 0.195 nan 8.190 nan 0.000 0.447 24 D N 0.075 120.466 120.400 -0.015 0.000 2.084 24 D HA -0.129 4.510 4.640 -0.000 0.000 0.196 24 D C 2.115 178.424 176.300 0.015 0.000 0.985 24 D CA 1.611 55.613 54.000 0.004 0.000 0.826 24 D CB -0.101 40.705 40.800 0.010 0.000 0.978 24 D HN 0.254 nan 8.370 nan 0.000 0.456 25 V N 1.112 121.034 119.914 0.013 0.000 2.407 25 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 25 V C 2.703 178.804 176.094 0.011 0.000 1.055 25 V CA 1.173 63.495 62.300 0.036 0.000 1.049 25 V CB -0.349 31.506 31.823 0.054 0.000 0.662 25 V HN 0.251 nan 8.190 nan 0.000 0.455 26 I N -0.588 119.974 120.570 -0.014 0.000 2.315 26 I HA -0.212 3.957 4.170 -0.000 0.000 0.248 26 I C 2.726 178.840 176.117 -0.005 0.000 1.117 26 I CA 1.433 62.720 61.300 -0.021 0.000 1.404 26 I CB -0.401 37.574 38.000 -0.042 0.000 1.071 26 I HN 0.193 nan 8.210 nan 0.000 0.419 27 R N 0.514 121.014 120.500 0.000 0.000 2.096 27 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 27 R C 2.386 178.692 176.300 0.011 0.000 1.127 27 R CA 1.126 57.230 56.100 0.007 0.000 0.968 27 R CB -0.268 30.037 30.300 0.008 0.000 0.861 27 R HN 0.329 nan 8.270 nan 0.000 0.440 28 R N 0.121 120.631 120.500 0.017 0.000 2.152 28 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 28 R C 1.925 178.234 176.300 0.015 0.000 1.117 28 R CA 1.218 57.331 56.100 0.021 0.000 0.981 28 R CB -0.144 30.176 30.300 0.033 0.000 0.870 28 R HN 0.174 nan 8.270 nan 0.000 0.451 29 A N 0.011 122.837 122.820 0.011 0.000 2.235 29 A HA 0.183 4.503 4.320 -0.000 0.000 0.208 29 A C 1.424 179.011 177.584 0.005 0.000 1.172 29 A CA 0.746 52.786 52.037 0.006 0.000 0.786 29 A CB -0.182 18.817 19.000 -0.000 0.000 0.804 29 A HN 0.437 nan 8.150 nan 0.000 0.479 30 G N -0.914 107.890 108.800 0.007 0.000 2.148 30 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 30 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 30 G C 0.105 175.010 174.900 0.007 0.000 0.981 30 G CA 0.380 45.484 45.100 0.007 0.000 0.670 30 G HN 0.488 nan 8.290 nan 0.000 0.528 31 I N 0.266 120.839 120.570 0.007 0.000 2.428 31 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 31 I C 0.763 176.891 176.117 0.018 0.000 1.019 31 I CA -0.567 60.739 61.300 0.011 0.000 1.351 31 I CB 1.371 39.373 38.000 0.004 0.000 1.412 31 I HN 0.040 nan 8.210 nan 0.000 0.513 32 K N 5.640 126.058 120.400 0.030 0.000 2.284 32 K HA 0.384 4.704 4.320 -0.000 0.000 0.287 32 K C -1.156 175.479 176.600 0.059 0.000 1.081 32 K CA -0.326 55.984 56.287 0.040 0.000 0.910 32 K CB 0.637 33.163 32.500 0.043 0.000 1.088 32 K HN 0.386 nan 8.250 nan 0.000 0.478 33 V N 3.998 123.935 119.914 0.039 0.000 2.427 33 V HA 0.270 4.390 4.120 -0.000 0.000 0.286 33 V C -0.209 175.899 176.094 0.023 0.000 1.034 33 V CA -0.695 61.618 62.300 0.023 0.000 0.893 33 V CB 1.795 33.617 31.823 -0.002 0.000 0.982 33 V HN 0.786 nan 8.190 nan 0.000 0.452 34 T N 4.254 118.809 114.554 0.001 0.000 2.772 34 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 34 T C -0.215 174.445 174.700 -0.066 0.000 0.994 34 T CA -0.311 61.780 62.100 -0.015 0.000 0.951 34 T CB 1.276 70.153 68.868 0.015 0.000 0.933 34 T HN 0.349 nan 8.240 nan 0.000 0.447 35 V N 3.558 123.449 119.914 -0.038 0.000 2.372 35 V HA 0.556 4.675 4.120 -0.000 0.000 0.261 35 V C 0.503 176.574 176.094 -0.040 0.000 1.055 35 V CA -0.665 61.611 62.300 -0.041 0.000 0.930 35 V CB 0.216 32.024 31.823 -0.024 0.000 1.031 35 V HN 1.024 nan 8.190 nan 0.000 0.479 36 A N 4.306 127.092 122.820 -0.056 0.000 2.288 36 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 36 A C 0.542 178.106 177.584 -0.033 0.000 1.217 36 A CA -0.222 51.787 52.037 -0.047 0.000 0.840 36 A CB 1.003 19.959 19.000 -0.074 0.000 1.179 36 A HN 0.921 nan 8.150 nan 0.000 0.504 37 G N 1.361 110.149 108.800 -0.020 0.000 2.349 37 G HA2 0.411 4.371 3.960 -0.000 0.000 0.281 37 G HA3 0.411 4.371 3.960 -0.000 0.000 0.281 37 G C 0.705 175.598 174.900 -0.012 0.000 1.182 37 G CA -0.315 44.777 45.100 -0.014 0.000 0.899 37 G HN 0.873 nan 8.290 nan 0.000 0.455 38 L N 3.539 124.755 121.223 -0.011 0.000 2.013 38 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 38 L C 2.699 179.567 176.870 -0.003 0.000 1.073 38 L CA 2.838 57.675 54.840 -0.006 0.000 0.753 38 L CB -0.226 41.833 42.059 -0.001 0.000 0.890 38 L HN 0.530 nan 8.230 nan 0.000 0.432 39 A N -1.729 121.090 122.820 -0.002 0.000 2.169 39 A HA 0.531 4.851 4.320 -0.000 0.000 0.212 39 A C 1.122 178.705 177.584 -0.000 0.000 1.153 39 A CA 0.719 52.756 52.037 -0.000 0.000 0.756 39 A CB -0.637 18.363 19.000 -0.000 0.000 0.813 39 A HN 0.692 nan 8.150 nan 0.000 0.471 40 G N -1.232 107.567 108.800 -0.002 0.000 2.340 40 G HA2 0.117 4.076 3.960 -0.000 0.000 0.282 40 G HA3 0.117 4.076 3.960 -0.000 0.000 0.282 40 G C -0.090 174.810 174.900 -0.001 0.000 1.312 40 G CA -0.181 44.919 45.100 -0.001 0.000 0.942 40 G HN 0.027 nan 8.290 nan 0.000 0.495 41 K N 0.101 120.501 120.400 0.000 0.000 2.459 41 K HA 0.144 4.464 4.320 -0.000 0.000 0.193 41 K C 0.074 176.674 176.600 -0.001 0.000 1.030 41 K CA 0.317 56.604 56.287 0.000 0.000 1.026 41 K CB 0.085 32.586 32.500 0.002 0.000 0.809 41 K HN 0.400 nan 8.250 nan 0.000 0.504 42 D N 1.813 122.213 120.400 -0.001 0.000 2.358 42 D HA 0.119 4.759 4.640 -0.000 0.000 0.244 42 D C -2.341 173.958 176.300 -0.002 0.000 1.163 42 D CA -1.744 52.255 54.000 -0.001 0.000 0.945 42 D CB 0.357 41.156 40.800 -0.001 0.000 1.152 42 D HN -0.155 nan 8.370 nan 0.000 0.451 43 P HA 0.014 nan 4.420 nan 0.000 0.268 43 P C -0.619 176.678 177.300 -0.004 0.000 1.208 43 P CA -0.073 63.025 63.100 -0.003 0.000 0.777 43 P CB 0.583 32.282 31.700 -0.002 0.000 0.875 44 V N 3.148 123.059 119.914 -0.005 0.000 2.417 44 V HA 0.249 4.368 4.120 -0.000 0.000 0.291 44 V C 0.208 176.298 176.094 -0.007 0.000 1.024 44 V CA -0.470 61.826 62.300 -0.006 0.000 0.861 44 V CB 1.271 33.090 31.823 -0.008 0.000 0.985 44 V HN 0.473 nan 8.190 nan 0.000 0.436 45 Q N 3.481 123.277 119.800 -0.007 0.000 2.361 45 Q HA 0.284 4.624 4.340 -0.000 0.000 0.250 45 Q C -0.410 175.584 176.000 -0.010 0.000 1.023 45 Q CA -0.392 55.407 55.803 -0.007 0.000 0.915 45 Q CB 0.733 29.467 28.738 -0.006 0.000 1.238 45 Q HN 0.889 nan 8.270 nan 0.000 0.451 46 C N 1.498 120.791 119.300 -0.011 0.000 2.480 46 C HA 0.107 4.566 4.460 -0.000 0.000 0.344 46 C C 2.279 177.260 174.990 -0.016 0.000 1.380 46 C CA 0.075 59.085 59.018 -0.014 0.000 2.386 46 C CB 0.830 28.561 27.740 -0.015 0.000 2.210 46 C HN 1.067 nan 8.230 nan 0.000 0.640 47 S N 0.676 116.364 115.700 -0.020 0.000 2.383 47 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 47 S C 1.211 175.799 174.600 -0.020 0.000 1.030 47 S CA 1.378 59.564 58.200 -0.023 0.000 1.002 47 S CB -0.274 62.907 63.200 -0.032 0.000 0.829 47 S HN 0.736 nan 8.310 nan 0.000 0.467 48 R N 0.958 121.448 120.500 -0.017 0.000 2.609 48 R HA 0.322 4.662 4.340 -0.000 0.000 0.326 48 R C -0.402 175.892 176.300 -0.010 0.000 1.090 48 R CA 0.291 56.383 56.100 -0.013 0.000 1.072 48 R CB -0.352 29.940 30.300 -0.012 0.000 1.330 48 R HN 0.238 nan 8.270 nan 0.000 0.572 49 D N -1.733 118.661 120.400 -0.010 0.000 3.028 49 D HA -0.155 4.484 4.640 -0.000 0.000 0.207 49 D C -0.496 175.801 176.300 -0.006 0.000 1.100 49 D CA 0.820 54.816 54.000 -0.007 0.000 0.995 49 D CB -1.331 39.466 40.800 -0.006 0.000 1.108 49 D HN 0.060 nan 8.370 nan 0.000 0.421 50 V N 0.977 120.887 119.914 -0.007 0.000 2.585 50 V HA 0.146 4.265 4.120 -0.000 0.000 0.296 50 V C 0.993 177.084 176.094 -0.006 0.000 1.035 50 V CA -0.104 62.193 62.300 -0.005 0.000 1.084 50 V CB 1.671 33.490 31.823 -0.006 0.000 0.953 50 V HN -0.041 nan 8.190 nan 0.000 0.483 51 V N 7.059 126.970 119.914 -0.004 0.000 2.347 51 V HA 0.476 4.595 4.120 -0.000 0.000 0.280 51 V C -0.063 176.028 176.094 -0.004 0.000 1.021 51 V CA -0.303 61.994 62.300 -0.004 0.000 0.847 51 V CB 1.391 33.212 31.823 -0.003 0.000 0.990 51 V HN 0.634 nan 8.190 nan 0.000 0.444 52 I N 4.172 124.738 120.570 -0.005 0.000 2.433 52 I HA 0.376 4.545 4.170 -0.000 0.000 0.292 52 I C -0.147 175.967 176.117 -0.005 0.000 1.001 52 I CA -0.351 60.946 61.300 -0.005 0.000 1.119 52 I CB 1.806 39.802 38.000 -0.008 0.000 1.289 52 I HN 0.591 nan 8.210 nan 0.000 0.438 53 C N 9.114 128.411 119.300 -0.003 0.000 2.303 53 C HA 0.499 4.958 4.460 -0.000 0.000 0.341 53 C C -1.794 173.194 174.990 -0.004 0.000 1.244 53 C CA -1.553 57.463 59.018 -0.003 0.000 1.765 53 C CB -0.143 27.596 27.740 -0.001 0.000 2.379 53 C HN 0.520 nan 8.230 nan 0.000 0.530 54 P HA 0.210 nan 4.420 nan 0.000 0.272 54 P C 0.254 177.552 177.300 -0.003 0.000 1.230 54 P CA 0.157 63.252 63.100 -0.007 0.000 0.788 54 P CB 0.780 32.475 31.700 -0.009 0.000 0.949 55 D N -0.387 120.010 120.400 -0.004 0.000 2.178 55 D HA 0.087 4.726 4.640 -0.000 0.000 0.202 55 D C 0.756 177.060 176.300 0.006 0.000 0.974 55 D CA 1.363 55.364 54.000 0.003 0.000 0.841 55 D CB 0.119 40.922 40.800 0.005 0.000 0.953 55 D HN 0.521 nan 8.370 nan 0.000 0.478 56 A N -0.223 122.599 122.820 0.003 0.000 2.610 56 A HA 0.497 4.816 4.320 -0.000 0.000 0.291 56 A C -0.427 177.158 177.584 0.001 0.000 1.086 56 A CA -0.520 51.521 52.037 0.007 0.000 0.677 56 A CB 1.003 20.014 19.000 0.018 0.000 1.278 56 A HN 0.022 nan 8.150 nan 0.000 0.414 57 S N -0.014 115.689 115.700 0.004 0.000 2.593 57 S HA 0.325 4.794 4.470 -0.000 0.000 0.269 57 S C 1.029 175.629 174.600 0.000 0.000 1.334 57 S CA 0.129 58.330 58.200 0.001 0.000 1.015 57 S CB 0.644 63.846 63.200 0.003 0.000 0.912 57 S HN 1.639 nan 8.310 nan 0.000 0.541 58 L N 1.198 122.417 121.223 -0.007 0.000 2.083 58 L HA -0.039 4.300 4.340 -0.000 0.000 0.209 58 L C 2.560 179.433 176.870 0.005 0.000 1.083 58 L CA 2.141 56.975 54.840 -0.010 0.000 0.752 58 L CB -1.095 40.954 42.059 -0.018 0.000 0.899 58 L HN 1.024 nan 8.230 nan 0.000 0.433 59 E N -0.799 119.405 120.200 0.006 0.000 2.085 59 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 59 E C 1.572 178.184 176.600 0.020 0.000 0.994 59 E CA 1.687 58.094 56.400 0.010 0.000 0.801 59 E CB 0.001 29.705 29.700 0.006 0.000 0.743 59 E HN 0.556 nan 8.360 nan 0.000 0.453 60 D N -0.221 120.192 120.400 0.021 0.000 2.149 60 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 60 D C 1.776 178.107 176.300 0.052 0.000 0.972 60 D CA 1.170 55.188 54.000 0.029 0.000 0.835 60 D CB -0.281 40.533 40.800 0.024 0.000 0.966 60 D HN 0.273 nan 8.370 nan 0.000 0.476 61 A N 0.984 123.841 122.820 0.061 0.000 1.972 61 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 61 A C 2.057 179.759 177.584 0.197 0.000 1.169 61 A CA 1.653 53.763 52.037 0.121 0.000 0.635 61 A CB -0.493 18.538 19.000 0.052 0.000 0.810 61 A HN 0.179 nan 8.150 nan 0.000 0.446 62 K N 0.066 120.540 120.400 0.123 0.000 2.209 62 K HA -0.126 4.193 4.320 -0.000 0.000 0.204 62 K C 1.712 178.371 176.600 0.098 0.000 1.048 62 K CA 1.508 57.879 56.287 0.139 0.000 0.940 62 K CB -0.141 32.399 32.500 0.067 0.000 0.729 62 K HN 0.453 nan 8.250 nan 0.000 0.451 63 K N 0.226 120.664 120.400 0.064 0.000 2.283 63 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 63 K C 1.013 177.618 176.600 0.009 0.000 1.048 63 K CA 0.803 57.107 56.287 0.028 0.000 0.948 63 K CB 0.238 32.751 32.500 0.020 0.000 0.742 63 K HN 0.159 nan 8.250 nan 0.000 0.458 64 E N 0.325 120.540 120.200 0.025 0.000 2.476 64 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 64 E C 0.803 177.270 176.600 -0.221 0.000 1.029 64 E CA -0.038 56.337 56.400 -0.043 0.000 0.896 64 E CB 0.804 30.515 29.700 0.017 0.000 1.012 64 E HN 0.272 nan 8.360 nan 0.000 0.475 65 G N 2.542 111.207 108.800 -0.225 0.000 2.494 65 G HA2 0.329 4.289 3.960 -0.000 0.000 0.270 65 G HA3 0.329 4.289 3.960 -0.000 0.000 0.270 65 G C -2.028 172.691 174.900 -0.302 0.000 1.423 65 G CA -0.629 44.142 45.100 -0.548 0.000 1.055 65 G HN 0.001 nan 8.290 nan 0.000 0.536 66 P HA 0.385 nan 4.420 nan 0.000 0.278 66 P C -1.588 175.492 177.300 -0.368 0.000 1.266 66 P CA -0.395 62.588 63.100 -0.196 0.000 0.807 66 P CB 0.724 32.388 31.700 -0.060 0.000 1.094 67 Y N -1.029 119.265 120.300 -0.010 0.000 2.446 67 Y HA 0.196 4.745 4.550 -0.001 0.000 0.338 67 Y C 1.655 177.548 175.900 -0.012 0.000 1.055 67 Y CA -0.311 57.782 58.100 -0.011 0.000 1.101 67 Y CB 1.186 39.639 38.460 -0.011 0.000 1.221 67 Y HN 0.312 nan 8.280 nan 0.000 0.460 68 D N 0.690 121.166 120.400 0.126 0.000 2.224 68 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 68 D C -0.263 176.074 176.300 0.062 0.000 0.965 68 D CA 1.287 55.327 54.000 0.065 0.000 0.852 68 D CB 0.701 41.523 40.800 0.037 0.000 0.947 68 D HN 0.185 nan 8.370 nan 0.000 0.494 69 V N 0.579 120.541 119.914 0.080 0.000 2.932 69 V HA 0.259 4.379 4.120 -0.000 0.000 0.307 69 V C -1.444 174.662 176.094 0.021 0.000 1.147 69 V CA -0.723 61.596 62.300 0.032 0.000 0.951 69 V CB 2.620 34.433 31.823 -0.017 0.000 1.031 69 V HN -0.261 nan 8.190 nan 0.000 0.426 70 V N 6.504 126.422 119.914 0.006 0.000 2.370 70 V HA 0.562 4.682 4.120 -0.000 0.000 0.283 70 V C -0.283 175.807 176.094 -0.007 0.000 1.023 70 V CA -0.501 61.782 62.300 -0.029 0.000 0.857 70 V CB 1.651 33.466 31.823 -0.013 0.000 0.985 70 V HN 0.652 nan 8.190 nan 0.000 0.443 71 V N 6.615 126.518 119.914 -0.017 0.000 2.417 71 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 71 V C -0.228 175.903 176.094 0.061 0.000 1.024 71 V CA -0.516 61.812 62.300 0.047 0.000 0.861 71 V CB 1.710 33.547 31.823 0.023 0.000 0.985 71 V HN 0.650 nan 8.190 nan 0.000 0.436 72 L N 7.174 128.461 121.223 0.107 0.000 2.295 72 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 72 L C -2.454 174.450 176.870 0.056 0.000 1.018 72 L CA -1.693 53.187 54.840 0.066 0.000 0.841 72 L CB 1.579 43.672 42.059 0.056 0.000 1.218 72 L HN 0.408 nan 8.230 nan 0.000 0.424 73 P HA 0.100 nan 4.420 nan 0.000 0.271 73 P C 0.239 177.513 177.300 -0.043 0.000 1.244 73 P CA -0.124 62.969 63.100 -0.011 0.000 0.793 73 P CB 0.809 32.505 31.700 -0.006 0.000 0.984 74 G N -1.034 107.721 108.800 -0.074 0.000 2.882 74 G HA2 0.560 4.520 3.960 -0.000 0.000 0.164 74 G HA3 0.560 4.520 3.960 -0.000 0.000 0.164 74 G C -0.126 174.739 174.900 -0.058 0.000 1.429 74 G CA -0.492 44.566 45.100 -0.070 0.000 1.059 74 G HN 0.832 nan 8.290 nan 0.000 0.581 75 G N -0.982 107.777 108.800 -0.069 0.000 3.307 75 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 75 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 75 G C 0.397 175.262 174.900 -0.058 0.000 0.983 75 G CA 0.306 45.367 45.100 -0.064 0.000 0.804 75 G HN 0.577 nan 8.290 nan 0.000 0.531 76 N N 0.492 119.152 118.700 -0.066 0.000 2.069 76 N HA -0.097 4.643 4.740 -0.000 0.000 0.191 76 N C 2.514 178.003 175.510 -0.036 0.000 1.031 76 N CA 1.661 54.679 53.050 -0.053 0.000 0.852 76 N CB -0.183 38.270 38.487 -0.057 0.000 1.018 76 N HN 0.503 nan 8.380 nan 0.000 0.423 77 L N 0.050 121.253 121.223 -0.033 0.000 2.109 77 L HA 0.083 4.422 4.340 -0.000 0.000 0.207 77 L C 2.334 179.194 176.870 -0.017 0.000 1.086 77 L CA 1.301 56.128 54.840 -0.022 0.000 0.760 77 L CB -1.175 40.872 42.059 -0.021 0.000 0.910 77 L HN 0.159 nan 8.230 nan 0.000 0.437 78 G N -0.931 107.857 108.800 -0.020 0.000 2.418 78 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.217 78 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.217 78 G C 1.723 176.619 174.900 -0.008 0.000 1.158 78 G CA 0.808 45.900 45.100 -0.013 0.000 0.771 78 G HN 0.467 nan 8.290 nan 0.000 0.545 79 A N 0.198 123.009 122.820 -0.015 0.000 1.933 79 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 79 A C 2.308 179.888 177.584 -0.006 0.000 1.175 79 A CA 2.262 54.293 52.037 -0.009 0.000 0.628 79 A CB -0.439 18.549 19.000 -0.020 0.000 0.814 79 A HN 0.415 nan 8.150 nan 0.000 0.444 80 Q N 0.544 120.337 119.800 -0.011 0.000 2.084 80 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 80 Q C 1.784 177.785 176.000 0.002 0.000 0.978 80 Q CA 2.076 57.873 55.803 -0.011 0.000 0.844 80 Q CB -0.358 28.373 28.738 -0.012 0.000 0.898 80 Q HN 0.662 nan 8.270 nan 0.000 0.426 81 N N -0.228 118.476 118.700 0.007 0.000 2.120 81 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 81 N C 1.715 177.250 175.510 0.041 0.000 1.024 81 N CA 1.277 54.339 53.050 0.018 0.000 0.852 81 N CB -0.238 38.256 38.487 0.011 0.000 1.003 81 N HN 0.312 nan 8.380 nan 0.000 0.424 82 L N 0.592 121.842 121.223 0.046 0.000 2.083 82 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 82 L C 2.182 179.161 176.870 0.181 0.000 1.083 82 L CA 0.863 55.758 54.840 0.093 0.000 0.752 82 L CB -0.382 41.722 42.059 0.074 0.000 0.899 82 L HN 0.068 nan 8.230 nan 0.000 0.433 83 S N -0.572 115.161 115.700 0.055 0.000 2.423 83 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 83 S C 1.663 176.231 174.600 -0.053 0.000 1.014 83 S CA 1.045 59.180 58.200 -0.108 0.000 0.965 83 S CB -0.128 62.998 63.200 -0.123 0.000 0.785 83 S HN 0.471 nan 8.310 nan 0.000 0.495 84 E N 0.792 121.022 120.200 0.050 0.000 2.474 84 E HA 0.117 4.466 4.350 -0.000 0.000 0.194 84 E C 0.336 177.006 176.600 0.117 0.000 1.041 84 E CA -0.145 56.294 56.400 0.066 0.000 0.874 84 E CB 0.311 30.032 29.700 0.034 0.000 0.914 84 E HN 0.171 nan 8.360 nan 0.000 0.498 85 S N 0.214 116.013 115.700 0.165 0.000 2.465 85 S HA 0.343 4.813 4.470 -0.000 0.000 0.279 85 S C 0.984 175.623 174.600 0.066 0.000 1.201 85 S CA -0.189 58.070 58.200 0.099 0.000 1.053 85 S CB 1.253 64.494 63.200 0.069 0.000 0.953 85 S HN 0.233 nan 8.310 nan 0.000 0.488 86 A N 5.310 128.148 122.820 0.030 0.000 1.972 86 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 86 A C 2.306 179.846 177.584 -0.073 0.000 1.169 86 A CA 1.689 53.715 52.037 -0.018 0.000 0.635 86 A CB -1.109 17.890 19.000 -0.002 0.000 0.810 86 A HN 1.152 nan 8.150 nan 0.000 0.446 87 A N -0.487 122.303 122.820 -0.051 0.000 1.873 87 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 87 A C 2.205 179.729 177.584 -0.099 0.000 1.186 87 A CA 1.732 53.735 52.037 -0.057 0.000 0.616 87 A CB -0.913 18.070 19.000 -0.029 0.000 0.823 87 A HN 0.383 nan 8.150 nan 0.000 0.442 88 V N 0.372 120.214 119.914 -0.120 0.000 2.343 88 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 88 V C 2.519 178.379 176.094 -0.391 0.000 1.051 88 V CA 2.383 64.578 62.300 -0.174 0.000 1.036 88 V CB -0.710 31.072 31.823 -0.068 0.000 0.654 88 V HN 0.689 nan 8.190 nan 0.000 0.451 89 K N 0.232 120.219 120.400 -0.688 0.000 2.044 89 K HA -0.297 4.022 4.320 -0.000 0.000 0.210 89 K C 2.273 178.699 176.600 -0.290 0.000 1.049 89 K CA 2.297 58.138 56.287 -0.744 0.000 0.927 89 K CB -0.206 32.003 32.500 -0.485 0.000 0.713 89 K HN 0.626 nan 8.250 nan 0.000 0.443 90 E N 0.464 120.553 120.200 -0.186 0.000 2.072 90 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 90 E C 2.055 178.610 176.600 -0.076 0.000 0.985 90 E CA 1.238 57.578 56.400 -0.099 0.000 0.801 90 E CB -0.093 29.567 29.700 -0.066 0.000 0.750 90 E HN 0.393 nan 8.360 nan 0.000 0.452 91 I N 0.901 121.425 120.570 -0.077 0.000 2.226 91 I HA -0.286 3.883 4.170 -0.000 0.000 0.245 91 I C 2.388 178.486 176.117 -0.032 0.000 1.100 91 I CA 0.892 62.171 61.300 -0.036 0.000 1.374 91 I CB -0.116 37.865 38.000 -0.032 0.000 1.057 91 I HN 0.221 nan 8.210 nan 0.000 0.413 92 L N 0.145 121.331 121.223 -0.063 0.000 2.072 92 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 92 L C 2.530 179.386 176.870 -0.023 0.000 1.079 92 L CA 1.302 56.125 54.840 -0.029 0.000 0.752 92 L CB -0.546 41.502 42.059 -0.019 0.000 0.906 92 L HN 0.143 nan 8.230 nan 0.000 0.436 93 K N 0.187 120.559 120.400 -0.047 0.000 2.063 93 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 93 K C 2.004 178.590 176.600 -0.022 0.000 1.048 93 K CA 1.524 57.789 56.287 -0.038 0.000 0.928 93 K CB -0.101 32.368 32.500 -0.052 0.000 0.713 93 K HN 0.366 nan 8.250 nan 0.000 0.442 94 E N 0.524 120.713 120.200 -0.019 0.000 2.077 94 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 94 E C 2.174 178.777 176.600 0.006 0.000 0.989 94 E CA 1.118 57.514 56.400 -0.006 0.000 0.800 94 E CB 0.022 29.721 29.700 -0.002 0.000 0.746 94 E HN 0.199 nan 8.360 nan 0.000 0.452 95 Q N 1.302 121.110 119.800 0.014 0.000 2.084 95 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 95 Q C 1.896 177.908 176.000 0.020 0.000 0.978 95 Q CA 1.733 57.551 55.803 0.026 0.000 0.844 95 Q CB -0.045 28.715 28.738 0.036 0.000 0.898 95 Q HN 0.257 nan 8.270 nan 0.000 0.426 96 E N -0.621 119.588 120.200 0.015 0.000 2.058 96 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 96 E C 1.455 178.059 176.600 0.008 0.000 0.997 96 E CA 1.338 57.746 56.400 0.014 0.000 0.801 96 E CB -0.086 29.619 29.700 0.008 0.000 0.746 96 E HN 0.406 nan 8.360 nan 0.000 0.450 97 N N 0.634 119.334 118.700 0.000 0.000 2.223 97 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 97 N C 1.622 177.132 175.510 0.002 0.000 1.016 97 N CA 1.439 54.487 53.050 -0.003 0.000 0.863 97 N CB -0.285 38.197 38.487 -0.008 0.000 0.983 97 N HN 0.358 nan 8.380 nan 0.000 0.429 98 R N 0.842 121.345 120.500 0.005 0.000 2.334 98 R HA 0.223 4.563 4.340 -0.000 0.000 0.220 98 R C -0.250 176.055 176.300 0.008 0.000 0.917 98 R CA -0.040 56.062 56.100 0.005 0.000 1.073 98 R CB -0.079 30.224 30.300 0.004 0.000 1.056 98 R HN -0.113 nan 8.270 nan 0.000 0.506 99 K N 0.168 120.575 120.400 0.012 0.000 3.125 99 K HA -0.133 4.186 4.320 -0.000 0.000 0.268 99 K C -0.112 176.498 176.600 0.017 0.000 1.078 99 K CA 0.575 56.871 56.287 0.015 0.000 0.775 99 K CB -1.637 30.871 32.500 0.012 0.000 1.253 99 K HN 0.628 nan 8.250 nan 0.000 0.486 100 G N 0.461 109.274 108.800 0.022 0.000 2.410 100 G HA2 0.557 4.517 3.960 -0.000 0.000 0.330 100 G HA3 0.557 4.517 3.960 -0.000 0.000 0.330 100 G C -0.514 174.404 174.900 0.029 0.000 1.142 100 G CA -0.904 44.212 45.100 0.026 0.000 0.902 100 G HN 0.127 nan 8.290 nan 0.000 0.491 101 L N 0.831 122.070 121.223 0.026 0.000 2.456 101 L HA 0.474 4.814 4.340 -0.000 0.000 0.272 101 L C -0.191 176.696 176.870 0.028 0.000 1.189 101 L CA 0.180 55.033 54.840 0.023 0.000 0.846 101 L CB 0.360 42.423 42.059 0.006 0.000 1.111 101 L HN 0.340 nan 8.230 nan 0.000 0.475 102 I N 4.829 125.421 120.570 0.038 0.000 2.498 102 I HA 0.639 4.809 4.170 -0.000 0.000 0.290 102 I C -0.470 175.687 176.117 0.066 0.000 1.032 102 I CA -0.589 60.740 61.300 0.049 0.000 1.073 102 I CB 1.796 39.832 38.000 0.060 0.000 1.251 102 I HN 0.755 nan 8.210 nan 0.000 0.426 103 A N 4.997 127.868 122.820 0.085 0.000 2.356 103 A HA 0.965 5.285 4.320 -0.000 0.000 0.310 103 A C -0.950 176.825 177.584 0.318 0.000 1.075 103 A CA -0.489 51.655 52.037 0.179 0.000 0.746 103 A CB 1.615 20.603 19.000 -0.020 0.000 1.221 103 A HN 0.824 nan 8.150 nan 0.000 0.443 104 A N 1.919 124.945 122.820 0.343 0.000 2.486 104 A HA 0.783 5.102 4.320 -0.000 0.000 0.300 104 A C -1.156 176.318 177.584 -0.182 0.000 1.048 104 A CA -0.315 51.797 52.037 0.124 0.000 0.696 104 A CB 1.038 20.066 19.000 0.047 0.000 1.278 104 A HN 1.459 nan 8.150 nan 0.000 0.405 105 I N 1.651 121.984 120.570 -0.396 0.000 2.608 105 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 105 I C 0.686 176.642 176.117 -0.269 0.000 1.049 105 I CA 0.206 61.152 61.300 -0.590 0.000 1.063 105 I CB 1.517 38.841 38.000 -1.126 0.000 1.248 105 I HN 1.565 nan 8.210 nan 0.000 0.424 106 C N 4.333 123.525 119.300 -0.180 0.000 4.624 106 C HA -0.316 4.143 4.460 -0.000 0.000 0.258 106 C C 2.165 177.149 174.990 -0.010 0.000 1.914 106 C CA 1.129 60.124 59.018 -0.039 0.000 1.753 106 C CB -1.739 25.971 27.740 -0.050 0.000 3.227 106 C HN 1.087 nan 8.230 nan 0.000 0.721 107 A N 1.071 123.870 122.820 -0.036 0.000 2.132 107 A HA 0.402 4.722 4.320 -0.000 0.000 0.213 107 A C 2.300 179.863 177.584 -0.035 0.000 1.154 107 A CA 2.063 54.083 52.037 -0.029 0.000 0.753 107 A CB -1.100 17.873 19.000 -0.044 0.000 0.826 107 A HN 2.143 nan 8.150 nan 0.000 0.469 108 G N 1.192 109.960 108.800 -0.052 0.000 2.505 108 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 108 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 108 G C -0.338 174.547 174.900 -0.025 0.000 1.145 108 G CA 1.363 46.441 45.100 -0.037 0.000 0.761 108 G HN 0.506 nan 8.290 nan 0.000 0.571 109 P HA -0.058 nan 4.420 nan 0.000 0.222 109 P C 2.160 179.430 177.300 -0.051 0.000 1.147 109 P CA 1.817 64.880 63.100 -0.062 0.000 0.790 109 P CB -0.290 31.344 31.700 -0.109 0.000 0.780 110 T N -3.419 111.120 114.554 -0.025 0.000 3.007 110 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 110 T C 1.788 176.488 174.700 0.000 0.000 1.107 110 T CA 1.024 63.123 62.100 -0.001 0.000 1.118 110 T CB -0.900 67.968 68.868 0.001 0.000 0.889 110 T HN 0.005 nan 8.240 nan 0.000 0.506 111 A N 1.476 124.297 122.820 0.000 0.000 2.014 111 A HA 0.263 4.582 4.320 -0.000 0.000 0.218 111 A C 2.355 179.972 177.584 0.055 0.000 1.163 111 A CA 0.831 52.864 52.037 -0.007 0.000 0.652 111 A CB -0.689 18.351 19.000 0.066 0.000 0.808 111 A HN 0.566 nan 8.150 nan 0.000 0.449 112 L N -1.016 120.266 121.223 0.099 0.000 2.046 112 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 112 L C 2.542 179.584 176.870 0.287 0.000 1.077 112 L CA 1.215 56.164 54.840 0.181 0.000 0.747 112 L CB -0.708 41.437 42.059 0.144 0.000 0.896 112 L HN 0.455 nan 8.230 nan 0.000 0.432 113 L N 0.638 122.046 121.223 0.307 0.000 2.012 113 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 113 L C 2.677 179.679 176.870 0.219 0.000 1.073 113 L CA 2.087 57.197 54.840 0.449 0.000 0.748 113 L CB -0.783 41.487 42.059 0.352 0.000 0.891 113 L HN 0.153 nan 8.230 nan 0.000 0.431 114 A N -1.578 121.242 122.820 0.000 0.000 1.940 114 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 114 A C 1.870 179.319 177.584 -0.225 0.000 1.176 114 A CA 1.857 53.783 52.037 -0.185 0.000 0.631 114 A CB -0.853 17.896 19.000 -0.418 0.000 0.814 114 A HN 0.717 nan 8.150 nan 0.000 0.446 115 H N -0.849 118.246 119.070 0.043 0.000 2.549 115 H HA 0.218 4.774 4.556 0.000 0.000 0.279 115 H C -0.249 175.017 175.328 -0.103 0.000 1.018 115 H CA 0.438 56.476 56.048 -0.016 0.000 1.175 115 H CB -0.047 29.712 29.762 -0.005 0.000 1.485 115 H HN 0.656 nan 8.280 nan 0.000 0.543 116 E N 0.659 120.806 120.200 -0.089 0.000 2.389 116 E HA -0.153 4.197 4.350 -0.000 0.000 0.243 116 E C -0.573 175.676 176.600 -0.585 0.000 1.154 116 E CA 0.103 56.130 56.400 -0.622 0.000 0.723 116 E CB -1.076 28.264 29.700 -0.600 0.000 1.261 116 E HN 0.282 nan 8.360 nan 0.000 0.390 117 I N 0.387 120.863 120.570 -0.155 0.000 2.359 117 I HA 0.272 4.442 4.170 -0.000 0.000 0.294 117 I C 1.605 177.835 176.117 0.189 0.000 0.987 117 I CA 0.868 62.167 61.300 -0.002 0.000 1.225 117 I CB 0.866 38.928 38.000 0.103 0.000 1.366 117 I HN 0.369 nan 8.210 nan 0.000 0.466 118 G N 5.644 114.522 108.800 0.131 0.000 2.160 118 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 118 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 118 G C 0.323 175.460 174.900 0.395 0.000 1.008 118 G CA -0.344 44.920 45.100 0.273 0.000 0.724 118 G HN 0.544 nan 8.290 nan 0.000 0.514 119 F N -0.003 119.919 119.950 -0.047 0.000 2.602 119 F HA 0.294 4.821 4.527 0.000 0.000 0.367 119 F C 1.822 177.564 175.800 -0.097 0.000 1.126 119 F CA 1.040 58.869 58.000 -0.286 0.000 1.321 119 F CB 0.788 39.630 39.000 -0.262 0.000 1.094 119 F HN 0.621 nan 8.300 nan 0.000 0.594 120 G N 1.853 110.675 108.800 0.036 0.000 2.195 120 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 120 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 120 G C -0.006 174.969 174.900 0.126 0.000 0.984 120 G CA -0.018 45.126 45.100 0.072 0.000 0.633 120 G HN 0.599 nan 8.290 nan 0.000 0.525 121 S N 0.138 115.973 115.700 0.226 0.000 2.601 121 S HA 0.498 4.968 4.470 -0.000 0.000 0.271 121 S C 0.379 175.112 174.600 0.222 0.000 1.305 121 S CA -0.231 58.105 58.200 0.226 0.000 1.022 121 S CB 1.675 65.038 63.200 0.272 0.000 0.940 121 S HN 0.524 nan 8.310 nan 0.000 0.525 122 K N 1.779 122.255 120.400 0.126 0.000 2.322 122 K HA 0.410 4.730 4.320 -0.000 0.000 0.283 122 K C -0.575 176.042 176.600 0.028 0.000 1.042 122 K CA -0.340 55.990 56.287 0.071 0.000 0.958 122 K CB 0.224 32.741 32.500 0.028 0.000 0.984 122 K HN 0.471 nan 8.250 nan 0.000 0.473 123 V N -0.363 119.526 119.914 -0.042 0.000 3.114 123 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 123 V C -0.706 175.187 176.094 -0.335 0.000 1.168 123 V CA -0.804 61.412 62.300 -0.140 0.000 1.015 123 V CB 1.748 33.456 31.823 -0.193 0.000 1.050 123 V HN 0.766 nan 8.190 nan 0.000 0.433 124 T N 1.353 115.712 114.554 -0.325 0.000 2.926 124 T HA 0.935 5.285 4.350 -0.000 0.000 0.289 124 T C -0.261 174.314 174.700 -0.208 0.000 1.054 124 T CA 0.503 62.317 62.100 -0.476 0.000 1.015 124 T CB 1.817 70.469 68.868 -0.359 0.000 1.167 124 T HN 1.774 nan 8.240 nan 0.000 0.526 125 T N -0.756 113.757 114.554 -0.070 0.000 2.731 125 T HA 0.418 4.768 4.350 -0.000 0.000 0.300 125 T C -0.683 174.072 174.700 0.092 0.000 1.283 125 T CA -0.816 61.321 62.100 0.061 0.000 1.005 125 T CB 0.705 69.674 68.868 0.169 0.000 1.420 125 T HN 0.712 nan 8.240 nan 0.000 0.503 126 H N 1.329 120.407 119.070 0.013 0.000 2.871 126 H HA 0.158 4.714 4.556 -0.000 0.000 0.355 126 H C -1.778 173.588 175.328 0.063 0.000 1.092 126 H CA -0.778 55.280 56.048 0.017 0.000 1.420 126 H CB 1.282 31.036 29.762 -0.013 0.000 1.400 126 H HN 0.306 nan 8.280 nan 0.000 0.604 127 P HA -0.159 nan 4.420 nan 0.000 0.216 127 P C 1.631 179.001 177.300 0.116 0.000 1.150 127 P CA 1.293 64.380 63.100 -0.023 0.000 0.843 127 P CB 0.143 31.766 31.700 -0.128 0.000 0.787 128 L N -2.020 119.429 121.223 0.377 0.000 2.478 128 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 128 L C 2.038 178.963 176.870 0.093 0.000 1.140 128 L CA 0.742 55.697 54.840 0.191 0.000 0.842 128 L CB -0.619 41.531 42.059 0.152 0.000 0.953 128 L HN -0.046 nan 8.230 nan 0.000 0.452 129 A N -0.570 122.320 122.820 0.118 0.000 2.308 129 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 129 A C 2.202 179.803 177.584 0.028 0.000 1.216 129 A CA 0.069 52.140 52.037 0.058 0.000 0.864 129 A CB -0.057 18.985 19.000 0.070 0.000 0.902 129 A HN 0.237 nan 8.150 nan 0.000 0.499 130 K N 0.593 120.980 120.400 -0.022 0.000 2.032 130 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 130 K C 1.022 177.518 176.600 -0.173 0.000 1.048 130 K CA 2.018 58.180 56.287 -0.207 0.000 0.927 130 K CB -0.165 32.034 32.500 -0.502 0.000 0.712 130 K HN 0.314 nan 8.250 nan 0.000 0.441 131 D N 0.508 120.836 120.400 -0.121 0.000 2.117 131 D HA -0.173 4.466 4.640 -0.000 0.000 0.197 131 D C 1.786 178.062 176.300 -0.040 0.000 0.987 131 D CA 1.123 55.071 54.000 -0.087 0.000 0.829 131 D CB -0.085 40.675 40.800 -0.065 0.000 0.961 131 D HN 0.334 nan 8.370 nan 0.000 0.460 132 K N 0.072 120.461 120.400 -0.019 0.000 2.026 132 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 132 K C 2.066 178.688 176.600 0.036 0.000 1.048 132 K CA 1.029 57.320 56.287 0.008 0.000 0.929 132 K CB -0.136 32.368 32.500 0.007 0.000 0.713 132 K HN -0.066 nan 8.250 nan 0.000 0.439 133 M N 0.393 120.016 119.600 0.038 0.000 2.149 133 M HA -0.078 4.402 4.480 -0.000 0.000 0.261 133 M C 1.442 177.829 176.300 0.146 0.000 1.064 133 M CA 1.478 56.827 55.300 0.081 0.000 1.102 133 M CB 0.062 32.702 32.600 0.067 0.000 1.369 133 M HN 0.172 nan 8.290 nan 0.000 0.408 134 M N -0.043 119.598 119.600 0.067 0.000 2.495 134 M HA 0.140 4.620 4.480 -0.000 0.000 0.237 134 M C 0.297 176.602 176.300 0.009 0.000 1.131 134 M CA 0.031 55.361 55.300 0.051 0.000 1.032 134 M CB -1.583 30.994 32.600 -0.038 0.000 1.513 134 M HN 0.200 nan 8.290 nan 0.000 0.488 135 N N 1.678 120.396 118.700 0.030 0.000 2.438 135 N HA 0.129 4.868 4.740 -0.000 0.000 0.267 135 N C 1.122 176.628 175.510 -0.007 0.000 1.222 135 N CA 1.530 54.585 53.050 0.009 0.000 0.930 135 N CB 0.359 38.867 38.487 0.035 0.000 1.083 135 N HN 0.561 nan 8.380 nan 0.000 0.476 136 G N 2.375 111.104 108.800 -0.118 0.000 2.195 136 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 136 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 136 G C 0.760 175.294 174.900 -0.611 0.000 0.984 136 G CA 0.273 45.175 45.100 -0.330 0.000 0.633 136 G HN 1.533 nan 8.290 nan 0.000 0.525 137 G N -0.469 108.110 108.800 -0.368 0.000 2.221 137 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.265 137 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.265 137 G C 0.626 175.272 174.900 -0.424 0.000 1.041 137 G CA 1.241 46.157 45.100 -0.306 0.000 0.807 137 G HN 0.982 nan 8.290 nan 0.000 0.502 138 H N -1.772 117.059 119.070 -0.398 0.000 2.548 138 H HA 0.208 4.763 4.556 -0.000 0.000 0.268 138 H C 0.661 175.497 175.328 -0.820 0.000 0.975 138 H CA 1.040 56.583 56.048 -0.843 0.000 1.195 138 H CB 0.366 29.041 29.762 -1.813 0.000 1.397 138 H HN 0.637 nan 8.280 nan 0.000 0.572 139 Y N -0.556 119.697 120.300 -0.078 0.000 2.634 139 Y HA 0.318 4.868 4.550 -0.001 0.000 0.340 139 Y C 0.326 176.242 175.900 0.027 0.000 1.058 139 Y CA -1.013 57.094 58.100 0.012 0.000 1.081 139 Y CB 1.463 39.959 38.460 0.060 0.000 1.295 139 Y HN -0.308 nan 8.280 nan 0.000 0.487 140 T N 1.225 115.912 114.554 0.222 0.000 2.771 140 T HA 0.237 4.587 4.350 -0.000 0.000 0.281 140 T C -1.298 173.500 174.700 0.164 0.000 0.982 140 T CA -0.479 61.712 62.100 0.151 0.000 0.978 140 T CB 0.118 69.041 68.868 0.093 0.000 0.930 140 T HN 0.373 nan 8.240 nan 0.000 0.447 141 Y N 2.345 122.671 120.300 0.044 0.000 2.304 141 Y HA 0.498 5.048 4.550 -0.001 0.000 0.327 141 Y C 0.534 176.442 175.900 0.014 0.000 1.209 141 Y CA -0.003 58.111 58.100 0.024 0.000 1.299 141 Y CB 1.030 39.496 38.460 0.010 0.000 1.249 141 Y HN 0.591 nan 8.280 nan 0.000 0.519 142 S N 2.973 118.346 115.700 -0.545 0.000 2.548 142 S HA 0.357 4.826 4.470 -0.000 0.000 0.286 142 S C -0.337 174.010 174.600 -0.421 0.000 1.098 142 S CA -0.677 57.323 58.200 -0.334 0.000 0.930 142 S CB 1.211 64.266 63.200 -0.242 0.000 1.070 142 S HN 0.825 nan 8.310 nan 0.000 0.480 143 E N 1.703 121.819 120.200 -0.140 0.000 2.444 143 E HA 0.151 4.500 4.350 -0.000 0.000 0.191 143 E C -0.284 176.270 176.600 -0.077 0.000 1.041 143 E CA -0.272 56.084 56.400 -0.075 0.000 0.883 143 E CB 0.185 29.896 29.700 0.020 0.000 1.024 143 E HN 0.495 nan 8.360 nan 0.000 0.470 144 N N 1.279 119.923 118.700 -0.093 0.000 2.441 144 N HA 0.015 4.755 4.740 -0.000 0.000 0.251 144 N C 0.920 176.394 175.510 -0.059 0.000 1.242 144 N CA 0.299 53.314 53.050 -0.058 0.000 0.898 144 N CB 0.706 39.165 38.487 -0.047 0.000 1.100 144 N HN 0.126 nan 8.380 nan 0.000 0.443 145 R N 0.297 120.780 120.500 -0.028 0.000 2.115 145 R HA 0.038 4.378 4.340 -0.000 0.000 0.230 145 R C 0.015 176.314 176.300 -0.002 0.000 1.111 145 R CA 0.787 56.877 56.100 -0.018 0.000 0.976 145 R CB 0.225 30.528 30.300 0.005 0.000 0.870 145 R HN 0.275 nan 8.270 nan 0.000 0.445 146 V N 0.747 120.670 119.914 0.016 0.000 2.656 146 V HA 0.245 4.364 4.120 -0.000 0.000 0.307 146 V C -0.962 175.141 176.094 0.015 0.000 1.051 146 V CA -0.925 61.403 62.300 0.048 0.000 0.893 146 V CB 2.106 33.984 31.823 0.093 0.000 0.999 146 V HN -0.020 nan 8.190 nan 0.000 0.426 147 E N 3.349 123.555 120.200 0.010 0.000 2.222 147 E HA 0.608 4.958 4.350 -0.000 0.000 0.267 147 E C -1.024 175.588 176.600 0.021 0.000 0.884 147 E CA -0.664 55.730 56.400 -0.009 0.000 0.764 147 E CB 1.887 31.549 29.700 -0.062 0.000 1.169 147 E HN 0.613 nan 8.360 nan 0.000 0.413 148 K N 3.335 123.746 120.400 0.020 0.000 2.541 148 K HA 0.346 4.665 4.320 -0.000 0.000 0.250 148 K C -1.740 174.877 176.600 0.027 0.000 0.950 148 K CA -0.660 55.644 56.287 0.029 0.000 0.805 148 K CB 1.136 33.652 32.500 0.026 0.000 1.166 148 K HN 0.434 nan 8.250 nan 0.000 0.430 149 D N 3.650 124.073 120.400 0.039 0.000 2.420 149 D HA 0.340 4.979 4.640 -0.000 0.000 0.255 149 D C 0.765 177.094 176.300 0.050 0.000 1.185 149 D CA 0.838 54.865 54.000 0.044 0.000 0.904 149 D CB 1.152 41.986 40.800 0.057 0.000 1.102 149 D HN 0.821 nan 8.370 nan 0.000 0.534 150 G N 3.294 112.117 108.800 0.038 0.000 2.690 150 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.334 150 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.334 150 G C 0.930 175.851 174.900 0.036 0.000 1.250 150 G CA 0.729 45.849 45.100 0.035 0.000 0.994 150 G HN 0.559 nan 8.290 nan 0.000 0.549 151 L N 1.069 122.316 121.223 0.042 0.000 2.629 151 L HA 0.380 4.720 4.340 -0.000 0.000 0.230 151 L C 0.198 177.100 176.870 0.052 0.000 1.151 151 L CA -0.184 54.680 54.840 0.040 0.000 0.924 151 L CB 0.024 42.105 42.059 0.037 0.000 1.137 151 L HN 0.212 nan 8.230 nan 0.000 0.457 152 I N 1.409 122.018 120.570 0.064 0.000 2.382 152 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 152 I C -0.607 175.550 176.117 0.067 0.000 1.002 152 I CA -0.282 61.064 61.300 0.076 0.000 1.135 152 I CB 2.004 40.067 38.000 0.105 0.000 1.288 152 I HN -0.023 nan 8.210 nan 0.000 0.448 153 L N 7.823 129.093 121.223 0.078 0.000 2.325 153 L HA 0.624 4.964 4.340 -0.000 0.000 0.281 153 L C -0.111 176.868 176.870 0.181 0.000 1.004 153 L CA -0.018 54.882 54.840 0.100 0.000 0.823 153 L CB 1.603 43.699 42.059 0.063 0.000 1.236 153 L HN 0.780 nan 8.230 nan 0.000 0.415 154 T N 0.495 115.131 114.554 0.136 0.000 2.916 154 T HA 0.773 5.123 4.350 -0.000 0.000 0.292 154 T C -0.567 174.160 174.700 0.044 0.000 1.064 154 T CA -0.725 61.422 62.100 0.078 0.000 1.011 154 T CB 2.021 70.866 68.868 -0.037 0.000 1.152 154 T HN 0.518 nan 8.240 nan 0.000 0.510 155 S N -1.450 114.175 115.700 -0.126 0.000 2.643 155 S HA 0.481 4.951 4.470 -0.000 0.000 0.270 155 S C 0.153 174.635 174.600 -0.197 0.000 1.166 155 S CA -0.864 57.244 58.200 -0.154 0.000 0.815 155 S CB 1.668 64.768 63.200 -0.166 0.000 1.139 155 S HN 0.788 nan 8.310 nan 0.000 0.472 156 R N 0.253 120.672 120.500 -0.134 0.000 2.146 156 R HA 0.382 4.722 4.340 -0.000 0.000 0.206 156 R C 0.974 177.255 176.300 -0.032 0.000 1.049 156 R CA 0.589 56.635 56.100 -0.090 0.000 1.029 156 R CB 0.208 30.450 30.300 -0.096 0.000 0.949 156 R HN 0.656 nan 8.270 nan 0.000 0.471 157 G N -0.425 108.354 108.800 -0.036 0.000 2.488 157 G HA2 0.189 4.148 3.960 -0.000 0.000 0.301 157 G HA3 0.189 4.148 3.960 -0.000 0.000 0.301 157 G C -2.593 172.307 174.900 -0.001 0.000 1.339 157 G CA -0.879 44.254 45.100 0.056 0.000 0.803 157 G HN -0.325 nan 8.290 nan 0.000 0.482 158 P HA -0.035 nan 4.420 nan 0.000 0.216 158 P C 1.919 179.234 177.300 0.025 0.000 1.153 158 P CA 2.029 65.130 63.100 0.001 0.000 0.858 158 P CB 0.119 31.827 31.700 0.014 0.000 0.789 159 G N -1.446 107.385 108.800 0.051 0.000 2.776 159 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.209 159 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.209 159 G C 1.057 176.012 174.900 0.093 0.000 1.145 159 G CA 1.153 46.302 45.100 0.082 0.000 0.791 159 G HN 0.393 nan 8.290 nan 0.000 0.530 160 T N -3.486 111.103 114.554 0.057 0.000 3.092 160 T HA 0.231 4.581 4.350 -0.000 0.000 0.258 160 T C 2.089 176.847 174.700 0.097 0.000 1.031 160 T CA 0.644 62.787 62.100 0.071 0.000 0.925 160 T CB 0.408 69.289 68.868 0.022 0.000 1.036 160 T HN -0.002 nan 8.240 nan 0.000 0.544 161 S N 1.179 116.910 115.700 0.052 0.000 2.383 161 S HA 0.071 4.541 4.470 -0.000 0.000 0.227 161 S C 1.230 175.852 174.600 0.037 0.000 1.026 161 S CA 0.954 59.166 58.200 0.021 0.000 0.981 161 S CB -0.517 62.606 63.200 -0.130 0.000 0.818 161 S HN 0.567 nan 8.310 nan 0.000 0.472 162 F N 1.816 121.825 119.950 0.098 0.000 2.102 162 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 162 F C 2.458 178.306 175.800 0.080 0.000 1.105 162 F CA 1.130 59.175 58.000 0.075 0.000 1.239 162 F CB -0.472 38.556 39.000 0.046 0.000 0.991 162 F HN 0.194 nan 8.300 nan 0.000 0.474 163 E N -0.318 120.044 120.200 0.269 0.000 2.077 163 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 163 E C 1.965 178.674 176.600 0.182 0.000 0.989 163 E CA 1.495 58.003 56.400 0.180 0.000 0.800 163 E CB -0.435 29.349 29.700 0.140 0.000 0.746 163 E HN 0.380 nan 8.360 nan 0.000 0.452 164 F N 1.541 121.509 119.950 0.029 0.000 2.069 164 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 164 F C 2.187 177.989 175.800 0.003 0.000 1.113 164 F CA 1.650 59.652 58.000 0.003 0.000 1.214 164 F CB -0.599 38.392 39.000 -0.015 0.000 0.978 164 F HN -0.027 nan 8.300 nan 0.000 0.474 165 A N 0.607 123.412 122.820 -0.024 0.000 1.902 165 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 165 A C 2.320 179.845 177.584 -0.099 0.000 1.181 165 A CA 1.873 53.816 52.037 -0.157 0.000 0.623 165 A CB -1.258 17.717 19.000 -0.042 0.000 0.818 165 A HN 0.520 nan 8.150 nan 0.000 0.443 166 L N -0.921 120.304 121.223 0.004 0.000 2.141 166 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 166 L C 3.019 179.876 176.870 -0.022 0.000 1.094 166 L CA 0.782 55.629 54.840 0.011 0.000 0.763 166 L CB -0.448 41.647 42.059 0.059 0.000 0.908 166 L HN 0.439 nan 8.230 nan 0.000 0.437 167 A N 0.433 123.233 122.820 -0.035 0.000 1.933 167 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 167 A C 2.203 179.730 177.584 -0.095 0.000 1.175 167 A CA 1.378 53.388 52.037 -0.046 0.000 0.628 167 A CB -0.561 18.430 19.000 -0.014 0.000 0.814 167 A HN 0.337 nan 8.150 nan 0.000 0.444 168 I N -0.478 119.980 120.570 -0.187 0.000 2.179 168 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 168 I C 2.356 178.409 176.117 -0.107 0.000 1.088 168 I CA 1.192 62.376 61.300 -0.193 0.000 1.357 168 I CB -0.426 37.382 38.000 -0.320 0.000 1.051 168 I HN 0.149 nan 8.210 nan 0.000 0.409 169 V N 0.833 120.695 119.914 -0.087 0.000 2.287 169 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 169 V C 2.520 178.595 176.094 -0.031 0.000 1.053 169 V CA 2.380 64.652 62.300 -0.046 0.000 1.027 169 V CB -0.707 31.099 31.823 -0.027 0.000 0.646 169 V HN 0.522 nan 8.190 nan 0.000 0.447 170 E N 0.180 120.363 120.200 -0.029 0.000 2.077 170 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 170 E C 2.198 178.787 176.600 -0.018 0.000 0.989 170 E CA 1.311 57.701 56.400 -0.017 0.000 0.800 170 E CB -0.255 29.438 29.700 -0.011 0.000 0.746 170 E HN 0.567 nan 8.360 nan 0.000 0.452 171 A N 0.293 123.096 122.820 -0.027 0.000 1.933 171 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 171 A C 1.970 179.544 177.584 -0.018 0.000 1.175 171 A CA 1.059 53.083 52.037 -0.022 0.000 0.628 171 A CB -0.252 18.730 19.000 -0.030 0.000 0.814 171 A HN 0.286 nan 8.150 nan 0.000 0.444 172 L N -1.016 120.193 121.223 -0.023 0.000 2.253 172 L HA 0.145 4.485 4.340 -0.000 0.000 0.205 172 L C 1.320 178.184 176.870 -0.010 0.000 1.078 172 L CA 1.350 56.181 54.840 -0.015 0.000 0.805 172 L CB -0.354 41.694 42.059 -0.018 0.000 0.963 172 L HN 0.268 nan 8.230 nan 0.000 0.459 173 N N -0.938 117.755 118.700 -0.011 0.000 2.181 173 N HA 0.376 5.116 4.740 -0.000 0.000 0.207 173 N C 0.317 175.823 175.510 -0.005 0.000 1.182 173 N CA 0.798 53.844 53.050 -0.007 0.000 0.893 173 N CB 1.231 39.715 38.487 -0.006 0.000 1.032 173 N HN 0.209 nan 8.380 nan 0.000 0.513 174 G N 0.754 109.550 108.800 -0.006 0.000 2.619 174 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.686 174 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.686 174 G C 0.282 175.180 174.900 -0.003 0.000 1.256 174 G CA -0.475 44.622 45.100 -0.004 0.000 0.826 174 G HN 0.059 nan 8.290 nan 0.000 0.619 175 K N -0.080 120.319 120.400 -0.001 0.000 2.097 175 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 175 K C 2.284 178.884 176.600 0.001 0.000 1.049 175 K CA 1.756 58.043 56.287 0.000 0.000 0.933 175 K CB 0.010 32.511 32.500 0.001 0.000 0.717 175 K HN 0.650 nan 8.250 nan 0.000 0.442 176 E N 0.838 121.038 120.200 0.001 0.000 2.047 176 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 176 E C 1.923 178.524 176.600 0.002 0.000 0.987 176 E CA 1.011 57.412 56.400 0.001 0.000 0.799 176 E CB 0.161 29.861 29.700 0.001 0.000 0.752 176 E HN -0.011 nan 8.360 nan 0.000 0.449 177 V N 1.347 121.262 119.914 0.001 0.000 2.343 177 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 177 V C 2.487 178.584 176.094 0.004 0.000 1.051 177 V CA 1.821 64.122 62.300 0.002 0.000 1.036 177 V CB -0.840 30.983 31.823 0.000 0.000 0.654 177 V HN 0.481 nan 8.190 nan 0.000 0.451 178 A N 0.030 122.851 122.820 0.003 0.000 1.908 178 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 178 A C 2.427 180.017 177.584 0.010 0.000 1.181 178 A CA 2.321 54.362 52.037 0.007 0.000 0.627 178 A CB -0.819 18.184 19.000 0.004 0.000 0.818 178 A HN 0.593 nan 8.150 nan 0.000 0.445 179 A N -0.848 121.976 122.820 0.006 0.000 1.902 179 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 179 A C 2.116 179.702 177.584 0.004 0.000 1.181 179 A CA 1.684 53.724 52.037 0.005 0.000 0.623 179 A CB -0.559 18.442 19.000 0.002 0.000 0.818 179 A HN 0.659 nan 8.150 nan 0.000 0.443 180 Q N -0.565 119.238 119.800 0.004 0.000 2.084 180 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 180 Q C 2.076 178.081 176.000 0.008 0.000 0.978 180 Q CA 1.617 57.423 55.803 0.004 0.000 0.844 180 Q CB -0.316 28.424 28.738 0.004 0.000 0.898 180 Q HN 0.482 nan 8.270 nan 0.000 0.426 181 V N 1.179 121.101 119.914 0.012 0.000 2.427 181 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 181 V C 2.220 178.328 176.094 0.024 0.000 1.051 181 V CA 1.788 64.100 62.300 0.021 0.000 1.048 181 V CB -0.456 31.383 31.823 0.026 0.000 0.666 181 V HN 0.310 nan 8.190 nan 0.000 0.456 182 K N 0.480 120.891 120.400 0.018 0.000 2.057 182 K HA -0.160 4.159 4.320 -0.000 0.000 0.207 182 K C 2.210 178.803 176.600 -0.013 0.000 1.049 182 K CA 1.497 57.790 56.287 0.009 0.000 0.931 182 K CB -0.334 32.170 32.500 0.007 0.000 0.714 182 K HN 0.406 nan 8.250 nan 0.000 0.440 183 A N 1.585 124.399 122.820 -0.010 0.000 1.883 183 A HA -0.081 4.238 4.320 -0.000 0.000 0.217 183 A C -0.516 177.055 177.584 -0.022 0.000 1.186 183 A CA 1.229 53.256 52.037 -0.018 0.000 0.624 183 A CB -1.488 17.505 19.000 -0.011 0.000 0.822 183 A HN 0.381 nan 8.150 nan 0.000 0.444 184 P HA 0.024 nan 4.420 nan 0.000 0.237 184 P C 0.933 178.219 177.300 -0.024 0.000 1.178 184 P CA 0.480 63.572 63.100 -0.013 0.000 0.766 184 P CB -0.028 31.672 31.700 0.000 0.000 0.876 185 L N -1.605 119.592 121.223 -0.043 0.000 2.395 185 L HA -0.010 4.329 4.340 -0.000 0.000 0.218 185 L C 0.448 177.234 176.870 -0.140 0.000 1.130 185 L CA 0.099 54.887 54.840 -0.087 0.000 0.826 185 L CB -0.487 41.493 42.059 -0.132 0.000 0.941 185 L HN -0.249 nan 8.230 nan 0.000 0.451 186 V N -0.214 119.634 119.914 -0.109 0.000 5.925 186 V HA -0.271 3.848 4.120 -0.000 0.000 0.321 186 V C 0.392 176.393 176.094 -0.156 0.000 0.499 186 V CA 0.324 62.561 62.300 -0.106 0.000 0.667 186 V CB -2.598 29.179 31.823 -0.078 0.000 0.336 186 V HN 0.233 nan 8.190 nan 0.000 1.132 187 L N -0.008 121.106 121.223 -0.181 0.000 2.466 187 L HA 0.391 4.731 4.340 -0.000 0.000 0.257 187 L C 0.866 177.670 176.870 -0.110 0.000 1.189 187 L CA 0.182 54.903 54.840 -0.198 0.000 0.813 187 L CB 0.593 42.527 42.059 -0.207 0.000 1.118 187 L HN 0.324 nan 8.230 nan 0.000 0.471 188 K N 0.000 120.348 120.400 -0.086 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 188 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543