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 1r6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLLVTGGAG FIGSHFVRQL LAGAYPDVPA DEVIVLDSLT YAGNRANLAP DATA SEQUENCE VDADPRLRFV HGDIRDAGLL ARELRGVDAI VHFAAESHVD RSIAGASVFT DATA SEQUENCE ETNVQGTQTL LQCAVDAGVG RVVHVSTNQV YGSIDSGSWT ESSPLEPNSP DATA SEQUENCE YAASKAGSDL VARAYHRTYG LDVRITRCCN NYGPYQHPEK LIPLFVTNLL DATA SEQUENCE DGGTLPLYGD GANVREWVHT DDHCRGIALV LAGGRAGEIY HIGGGLELTN DATA SEQUENCE RELTGILLDS LGADWSSVRK VADRKGHDLR YSLDGGKIER ELGYRPQVSF DATA SEQUENCE ADGLARTVRW YRENRGWWEP LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 R N 2.797 123.313 120.500 0.028 0.000 2.295 2 R HA 0.802 5.151 4.340 0.016 0.000 0.324 2 R C -1.878 174.445 176.300 0.038 0.000 0.968 2 R CA -0.586 55.532 56.100 0.030 0.000 0.837 2 R CB 1.518 31.830 30.300 0.021 0.000 1.133 2 R HN 0.678 nan 8.270 nan 0.000 0.450 3 L N 5.177 126.432 121.223 0.053 0.000 2.365 3 L HA 0.540 4.889 4.340 0.016 0.000 0.273 3 L C -1.670 175.243 176.870 0.072 0.000 1.000 3 L CA -0.717 54.165 54.840 0.071 0.000 0.819 3 L CB 1.901 44.027 42.059 0.110 0.000 1.284 3 L HN 0.734 nan 8.230 nan 0.000 0.418 4 L N 5.330 126.588 121.223 0.060 0.000 2.333 4 L HA 0.718 5.067 4.340 0.016 0.000 0.280 4 L C -1.404 175.514 176.870 0.080 0.000 1.004 4 L CA -0.564 54.308 54.840 0.054 0.000 0.820 4 L CB 1.803 43.871 42.059 0.015 0.000 1.247 4 L HN 0.452 nan 8.230 nan 0.000 0.416 5 V N 3.570 123.557 119.914 0.121 0.000 2.334 5 V HA 0.369 4.498 4.120 0.016 0.000 0.281 5 V C 0.410 176.608 176.094 0.174 0.000 1.016 5 V CA -0.442 61.968 62.300 0.183 0.000 0.832 5 V CB 1.582 33.574 31.823 0.282 0.000 0.999 5 V HN 0.865 nan 8.190 nan 0.000 0.439 6 T N 1.241 115.910 114.554 0.190 0.000 2.904 6 T HA 0.547 4.906 4.350 0.016 0.000 0.290 6 T C 1.140 175.985 174.700 0.242 0.000 1.018 6 T CA 0.419 62.634 62.100 0.193 0.000 1.075 6 T CB 1.416 70.441 68.868 0.262 0.000 0.986 6 T HN 1.828 nan 8.240 nan 0.000 0.523 7 G N 1.059 109.960 108.800 0.170 0.000 2.179 7 G HA2 -0.196 3.773 3.960 0.016 0.000 0.257 7 G HA3 -0.196 3.773 3.960 0.016 0.000 0.257 7 G C 0.981 175.938 174.900 0.094 0.000 1.010 7 G CA 0.276 45.461 45.100 0.142 0.000 0.736 7 G HN 1.493 nan 8.290 nan 0.000 0.513 8 G N -0.439 108.433 108.800 0.119 0.000 2.708 8 G HA2 0.339 4.309 3.960 0.016 0.000 0.210 8 G HA3 0.339 4.309 3.960 0.016 0.000 0.210 8 G C 1.315 176.257 174.900 0.070 0.000 1.141 8 G CA 1.515 46.657 45.100 0.070 0.000 0.788 8 G HN 1.597 nan 8.290 nan 0.000 0.531 9 A N -0.208 122.688 122.820 0.126 0.000 2.430 9 A HA 0.649 4.978 4.320 0.016 0.000 0.243 9 A C 1.363 178.993 177.584 0.076 0.000 1.254 9 A CA 0.528 52.624 52.037 0.099 0.000 0.914 9 A CB 0.145 19.236 19.000 0.152 0.000 0.998 9 A HN 0.437 nan 8.150 nan 0.000 0.515 10 G N -1.661 107.169 108.800 0.049 0.000 2.532 10 G HA2 0.376 4.346 3.960 0.016 0.000 0.291 10 G HA3 0.376 4.346 3.960 0.016 0.000 0.291 10 G C 0.638 175.616 174.900 0.129 0.000 1.349 10 G CA -0.126 45.026 45.100 0.087 0.000 1.038 10 G HN 0.141 nan 8.290 nan 0.000 0.518 11 F N 0.058 120.030 119.950 0.038 0.000 2.014 11 F HA -0.059 4.479 4.527 0.018 0.000 0.295 11 F C 2.460 178.220 175.800 -0.067 0.000 1.145 11 F CA 1.599 59.623 58.000 0.040 0.000 1.178 11 F CB -0.590 38.473 39.000 0.105 0.000 0.972 11 F HN 0.211 nan 8.300 nan 0.000 0.476 12 I N 0.360 120.620 120.570 -0.517 0.000 2.252 12 I HA -0.147 4.032 4.170 0.016 0.000 0.245 12 I C 2.756 178.420 176.117 -0.755 0.000 1.102 12 I CA 1.275 62.139 61.300 -0.728 0.000 1.385 12 I CB -1.484 36.227 38.000 -0.482 0.000 1.064 12 I HN 0.353 nan 8.210 nan 0.000 0.414 13 G N 0.972 109.209 108.800 -0.939 0.000 2.440 13 G HA2 -0.298 3.671 3.960 0.016 0.000 0.218 13 G HA3 -0.298 3.671 3.960 0.016 0.000 0.218 13 G C 1.838 176.464 174.900 -0.456 0.000 1.154 13 G CA 1.199 45.584 45.100 -1.192 0.000 0.767 13 G HN 0.511 nan 8.290 nan 0.000 0.552 14 S N -0.237 115.297 115.700 -0.276 0.000 2.383 14 S HA -0.160 4.319 4.470 0.016 0.000 0.227 14 S C 2.051 176.523 174.600 -0.212 0.000 1.026 14 S CA 1.630 59.711 58.200 -0.199 0.000 0.981 14 S CB -0.631 62.442 63.200 -0.212 0.000 0.818 14 S HN 0.578 nan 8.310 nan 0.000 0.472 15 H N 0.338 119.233 119.070 -0.291 0.000 2.326 15 H HA 0.017 4.581 4.556 0.014 0.000 0.301 15 H C 1.749 177.009 175.328 -0.113 0.000 1.081 15 H CA 1.888 57.803 56.048 -0.221 0.000 1.334 15 H CB -0.548 29.062 29.762 -0.253 0.000 1.385 15 H HN 0.442 nan 8.280 nan 0.000 0.504 16 F N 0.154 120.029 119.950 -0.125 0.000 2.095 16 F HA -0.223 4.312 4.527 0.013 0.000 0.298 16 F C 2.234 178.043 175.800 0.013 0.000 1.104 16 F CA 1.509 59.514 58.000 0.009 0.000 1.232 16 F CB -0.594 38.360 39.000 -0.077 0.000 0.987 16 F HN 0.048 nan 8.300 nan 0.000 0.475 17 V N 0.750 120.690 119.914 0.043 0.000 2.343 17 V HA -0.288 3.841 4.120 0.016 0.000 0.247 17 V C 2.487 178.482 176.094 -0.165 0.000 1.051 17 V CA 2.188 64.472 62.300 -0.026 0.000 1.036 17 V CB -0.664 31.174 31.823 0.024 0.000 0.654 17 V HN 0.273 nan 8.190 nan 0.000 0.451 18 R N -0.462 119.902 120.500 -0.225 0.000 2.081 18 R HA -0.167 4.183 4.340 0.016 0.000 0.235 18 R C 2.449 178.547 176.300 -0.337 0.000 1.131 18 R CA 1.362 57.297 56.100 -0.275 0.000 0.960 18 R CB -0.335 29.770 30.300 -0.326 0.000 0.856 18 R HN 0.497 nan 8.270 nan 0.000 0.436 19 Q N 0.581 120.120 119.800 -0.436 0.000 2.079 19 Q HA -0.133 4.216 4.340 0.016 0.000 0.200 19 Q C 2.214 177.804 176.000 -0.684 0.000 0.974 19 Q CA 1.021 56.487 55.803 -0.562 0.000 0.840 19 Q CB -0.356 28.042 28.738 -0.567 0.000 0.898 19 Q HN 0.226 nan 8.270 nan 0.000 0.430 20 L N 0.531 121.404 121.223 -0.583 0.000 1.994 20 L HA -0.147 4.203 4.340 0.016 0.000 0.208 20 L C 2.147 178.847 176.870 -0.283 0.000 1.071 20 L CA 1.555 56.130 54.840 -0.443 0.000 0.745 20 L CB -0.657 41.220 42.059 -0.303 0.000 0.892 20 L HN 0.136 nan 8.230 nan 0.000 0.431 21 L N -0.417 120.676 121.223 -0.218 0.000 2.191 21 L HA -0.138 4.211 4.340 0.016 0.000 0.212 21 L C 2.517 179.290 176.870 -0.161 0.000 1.103 21 L CA 0.977 55.729 54.840 -0.147 0.000 0.769 21 L CB -0.851 41.145 42.059 -0.105 0.000 0.908 21 L HN 0.403 nan 8.230 nan 0.000 0.438 22 A N -0.385 122.304 122.820 -0.218 0.000 2.168 22 A HA 0.202 4.531 4.320 0.016 0.000 0.215 22 A C 1.771 179.234 177.584 -0.201 0.000 1.152 22 A CA 0.897 52.815 52.037 -0.199 0.000 0.716 22 A CB -0.460 18.409 19.000 -0.219 0.000 0.794 22 A HN 0.535 nan 8.150 nan 0.000 0.465 23 G N -2.329 106.326 108.800 -0.242 0.000 2.131 23 G HA2 -0.001 3.969 3.960 0.016 0.000 0.223 23 G HA3 -0.001 3.969 3.960 0.016 0.000 0.223 23 G C 0.944 175.691 174.900 -0.254 0.000 0.990 23 G CA 0.693 45.673 45.100 -0.201 0.000 0.671 23 G HN 1.365 nan 8.290 nan 0.000 0.521 24 A N -0.798 121.744 122.820 -0.463 0.000 2.119 24 A HA 0.429 4.759 4.320 0.016 0.000 0.217 24 A C 0.799 178.144 177.584 -0.398 0.000 1.153 24 A CA 1.368 53.099 52.037 -0.510 0.000 0.692 24 A CB -0.176 18.343 19.000 -0.802 0.000 0.799 24 A HN 0.909 nan 8.150 nan 0.000 0.458 25 Y N -0.759 119.487 120.300 -0.090 0.000 2.747 25 Y HA 0.335 4.890 4.550 0.008 0.000 0.362 25 Y C -1.947 173.925 175.900 -0.046 0.000 1.026 25 Y CA -3.503 54.557 58.100 -0.066 0.000 1.135 25 Y CB 0.049 38.452 38.460 -0.095 0.000 1.175 25 Y HN 0.132 nan 8.280 nan 0.000 0.643 26 P HA -0.191 nan 4.420 nan 0.000 0.217 26 P C 0.846 178.178 177.300 0.054 0.000 1.148 26 P CA 1.589 64.714 63.100 0.042 0.000 0.834 26 P CB 0.584 32.300 31.700 0.027 0.000 0.783 27 D N -1.289 119.155 120.400 0.074 0.000 2.363 27 D HA 0.011 4.660 4.640 0.016 0.000 0.226 27 D C -0.029 176.305 176.300 0.058 0.000 1.020 27 D CA 0.374 54.408 54.000 0.056 0.000 0.892 27 D CB -0.073 40.756 40.800 0.049 0.000 0.900 27 D HN -0.029 nan 8.370 nan 0.000 0.531 28 V N 2.846 122.810 119.914 0.084 0.000 2.275 28 V HA 0.270 4.400 4.120 0.016 0.000 0.272 28 V C -2.227 173.908 176.094 0.069 0.000 1.028 28 V CA -1.592 60.759 62.300 0.085 0.000 0.810 28 V CB 1.164 33.061 31.823 0.123 0.000 1.043 28 V HN -0.024 nan 8.190 nan 0.000 0.453 29 P HA 0.331 nan 4.420 nan 0.000 0.271 29 P C -0.419 176.905 177.300 0.041 0.000 1.233 29 P CA 0.089 63.211 63.100 0.036 0.000 0.764 29 P CB 1.058 32.776 31.700 0.029 0.000 0.825 30 A N 3.306 126.145 122.820 0.031 0.000 2.893 30 A HA 0.265 4.595 4.320 0.016 0.000 0.333 30 A C 0.755 178.351 177.584 0.020 0.000 1.152 30 A CA -0.519 51.538 52.037 0.034 0.000 0.782 30 A CB 0.060 19.081 19.000 0.034 0.000 1.108 30 A HN 0.384 nan 8.150 nan 0.000 0.469 31 D N 0.732 121.144 120.400 0.020 0.000 2.194 31 D HA -0.022 4.627 4.640 0.016 0.000 0.204 31 D C 0.057 176.367 176.300 0.017 0.000 0.964 31 D CA 1.150 55.158 54.000 0.014 0.000 0.846 31 D CB 0.659 41.467 40.800 0.013 0.000 0.962 31 D HN 0.721 nan 8.370 nan 0.000 0.490 32 E N 0.340 120.555 120.200 0.024 0.000 2.241 32 E HA 0.423 4.783 4.350 0.016 0.000 0.263 32 E C -1.270 175.354 176.600 0.040 0.000 0.882 32 E CA -0.437 55.980 56.400 0.028 0.000 0.769 32 E CB 3.207 32.922 29.700 0.024 0.000 1.185 32 E HN -0.241 nan 8.360 nan 0.000 0.415 33 V N 4.815 124.756 119.914 0.046 0.000 2.407 33 V HA 0.452 4.581 4.120 0.016 0.000 0.291 33 V C -0.369 175.764 176.094 0.066 0.000 1.018 33 V CA -0.610 61.730 62.300 0.065 0.000 0.842 33 V CB 1.125 32.990 31.823 0.070 0.000 0.996 33 V HN 0.600 nan 8.190 nan 0.000 0.426 34 I N 4.830 125.439 120.570 0.064 0.000 2.404 34 I HA 0.519 4.699 4.170 0.016 0.000 0.293 34 I C -0.482 175.670 176.117 0.059 0.000 0.992 34 I CA -0.857 60.470 61.300 0.046 0.000 1.149 34 I CB 2.080 40.090 38.000 0.016 0.000 1.315 34 I HN 0.260 nan 8.210 nan 0.000 0.446 35 V N 6.880 126.827 119.914 0.055 0.000 2.417 35 V HA 0.388 4.517 4.120 0.016 0.000 0.291 35 V C -0.493 175.541 176.094 -0.100 0.000 1.024 35 V CA -0.641 61.702 62.300 0.072 0.000 0.861 35 V CB 1.969 33.932 31.823 0.233 0.000 0.985 35 V HN 0.431 nan 8.190 nan 0.000 0.436 36 L N 5.439 126.628 121.223 -0.057 0.000 2.319 36 L HA 0.743 5.092 4.340 0.016 0.000 0.281 36 L C -0.894 175.947 176.870 -0.049 0.000 1.005 36 L CA 0.470 55.233 54.840 -0.128 0.000 0.828 36 L CB 1.345 43.364 42.059 -0.067 0.000 1.227 36 L HN 0.698 nan 8.230 nan 0.000 0.415 37 D N 1.865 122.209 120.400 -0.094 0.000 2.977 37 D HA 0.189 4.838 4.640 0.016 0.000 0.220 37 D C 0.190 176.590 176.300 0.166 0.000 1.267 37 D CA 0.114 54.165 54.000 0.086 0.000 0.884 37 D CB 2.395 43.333 40.800 0.230 0.000 1.667 37 D HN 0.573 nan 8.370 nan 0.000 0.536 38 S N 2.755 118.552 115.700 0.163 0.000 2.603 38 S HA 0.076 4.555 4.470 0.016 0.000 0.220 38 S C 1.254 176.044 174.600 0.317 0.000 0.967 38 S CA -0.099 58.230 58.200 0.215 0.000 0.920 38 S CB -0.516 62.739 63.200 0.092 0.000 0.773 38 S HN 0.628 nan 8.310 nan 0.000 0.529 39 L N 1.872 123.228 121.223 0.221 0.000 3.632 39 L HA -0.175 4.174 4.340 0.016 0.000 0.510 39 L C 0.847 177.781 176.870 0.107 0.000 1.299 39 L CA 0.187 55.104 54.840 0.130 0.000 0.829 39 L CB -2.975 39.075 42.059 -0.015 0.000 1.559 39 L HN 0.669 nan 8.230 nan 0.000 0.857 40 T N -2.938 111.643 114.554 0.045 0.000 2.801 40 T HA 0.218 4.577 4.350 0.016 0.000 0.324 40 T C 1.291 175.974 174.700 -0.029 0.000 1.088 40 T CA 0.414 62.535 62.100 0.035 0.000 0.975 40 T CB 0.284 69.147 68.868 -0.008 0.000 1.316 40 T HN 0.395 nan 8.240 nan 0.000 0.533 41 Y N -0.502 119.816 120.300 0.029 0.000 2.384 41 Y HA 0.170 4.729 4.550 0.016 0.000 0.289 41 Y C 2.256 178.165 175.900 0.015 0.000 1.152 41 Y CA 0.620 58.733 58.100 0.023 0.000 1.258 41 Y CB -0.985 37.472 38.460 -0.005 0.000 0.979 41 Y HN 0.586 nan 8.280 nan 0.000 0.549 42 A N 0.960 123.089 122.820 -1.151 0.000 2.169 42 A HA 0.389 4.719 4.320 0.016 0.000 0.210 42 A C 1.578 179.037 177.584 -0.207 0.000 1.168 42 A CA 0.309 51.862 52.037 -0.806 0.000 0.813 42 A CB -0.812 17.575 19.000 -1.021 0.000 0.861 42 A HN 0.501 nan 8.150 nan 0.000 0.481 43 G N 0.123 108.841 108.800 -0.137 0.000 2.372 43 G HA2 0.435 4.405 3.960 0.016 0.000 0.283 43 G HA3 0.435 4.405 3.960 0.016 0.000 0.283 43 G C -0.737 174.185 174.900 0.036 0.000 1.177 43 G CA -0.325 44.778 45.100 0.004 0.000 0.842 43 G HN 0.156 nan 8.290 nan 0.000 0.503 44 N N 1.038 119.783 118.700 0.076 0.000 2.519 44 N HA 0.141 4.890 4.740 0.016 0.000 0.291 44 N C 1.171 176.700 175.510 0.031 0.000 1.107 44 N CA -0.689 52.406 53.050 0.074 0.000 0.904 44 N CB 1.815 40.427 38.487 0.209 0.000 1.500 44 N HN 0.472 nan 8.380 nan 0.000 0.510 45 R N 1.628 122.085 120.500 -0.073 0.000 2.159 45 R HA -0.083 4.267 4.340 0.016 0.000 0.237 45 R C 1.553 177.817 176.300 -0.061 0.000 1.131 45 R CA 1.585 57.572 56.100 -0.189 0.000 0.982 45 R CB -0.041 30.121 30.300 -0.230 0.000 0.868 45 R HN 0.588 nan 8.270 nan 0.000 0.453 46 A N 1.534 124.406 122.820 0.088 0.000 2.070 46 A HA -0.155 4.174 4.320 0.016 0.000 0.220 46 A C 1.498 179.232 177.584 0.250 0.000 1.159 46 A CA 1.270 53.436 52.037 0.216 0.000 0.656 46 A CB -0.322 18.928 19.000 0.417 0.000 0.800 46 A HN 0.249 nan 8.150 nan 0.000 0.453 47 N N -0.251 118.566 118.700 0.194 0.000 2.453 47 N HA -0.022 4.727 4.740 0.016 0.000 0.183 47 N C 1.025 176.369 175.510 -0.277 0.000 1.041 47 N CA 0.934 53.900 53.050 -0.139 0.000 0.900 47 N CB -0.228 38.213 38.487 -0.078 0.000 0.961 47 N HN 0.530 nan 8.380 nan 0.000 0.443 48 L N -0.726 120.411 121.223 -0.143 0.000 2.728 48 L HA 0.364 4.713 4.340 0.016 0.000 0.238 48 L C 1.801 178.611 176.870 -0.101 0.000 1.143 48 L CA -0.166 54.585 54.840 -0.149 0.000 0.937 48 L CB 0.080 42.048 42.059 -0.151 0.000 1.225 48 L HN -0.028 nan 8.230 nan 0.000 0.507 49 A N 1.454 124.245 122.820 -0.047 0.000 1.948 49 A HA -0.124 4.206 4.320 0.016 0.000 0.220 49 A C -0.178 177.397 177.584 -0.014 0.000 1.177 49 A CA 1.651 53.680 52.037 -0.014 0.000 0.636 49 A CB -1.519 17.508 19.000 0.045 0.000 0.815 49 A HN 0.281 nan 8.150 nan 0.000 0.449 50 P HA -0.064 nan 4.420 nan 0.000 0.222 50 P C 1.071 178.347 177.300 -0.039 0.000 1.147 50 P CA 1.662 64.753 63.100 -0.016 0.000 0.790 50 P CB -0.166 31.527 31.700 -0.011 0.000 0.780 51 V N -5.559 114.321 119.914 -0.056 0.000 3.528 51 V HA 0.233 4.362 4.120 0.016 0.000 0.294 51 V C 1.646 177.718 176.094 -0.036 0.000 1.404 51 V CA 0.171 62.440 62.300 -0.052 0.000 1.065 51 V CB -0.523 31.259 31.823 -0.068 0.000 0.904 51 V HN -0.139 nan 8.190 nan 0.000 0.435 52 D N 3.127 123.503 120.400 -0.039 0.000 2.154 52 D HA -0.233 4.417 4.640 0.016 0.000 0.190 52 D C 1.890 178.182 176.300 -0.013 0.000 1.003 52 D CA 2.585 56.564 54.000 -0.034 0.000 0.849 52 D CB -0.080 40.696 40.800 -0.040 0.000 0.942 52 D HN 0.620 nan 8.370 nan 0.000 0.446 53 A N -0.309 122.504 122.820 -0.013 0.000 2.251 53 A HA 0.015 4.344 4.320 0.016 0.000 0.209 53 A C 0.717 178.298 177.584 -0.004 0.000 1.187 53 A CA 0.011 52.045 52.037 -0.006 0.000 0.823 53 A CB -0.097 18.898 19.000 -0.007 0.000 0.846 53 A HN 0.153 nan 8.150 nan 0.000 0.486 54 D N 1.190 121.586 120.400 -0.008 0.000 2.382 54 D HA 0.067 4.716 4.640 0.016 0.000 0.259 54 D C -1.284 175.017 176.300 0.003 0.000 1.224 54 D CA -1.439 52.556 54.000 -0.008 0.000 0.894 54 D CB 1.193 41.983 40.800 -0.017 0.000 1.127 54 D HN 0.138 nan 8.370 nan 0.000 0.487 55 P HA -0.107 nan 4.420 nan 0.000 0.225 55 P C 0.866 178.172 177.300 0.011 0.000 1.148 55 P CA 0.765 63.870 63.100 0.008 0.000 0.779 55 P CB 0.272 31.974 31.700 0.004 0.000 0.780 56 R N -1.233 119.272 120.500 0.008 0.000 2.299 56 R HA 0.131 4.480 4.340 0.016 0.000 0.197 56 R C 0.664 176.979 176.300 0.025 0.000 0.971 56 R CA -0.159 55.949 56.100 0.013 0.000 1.030 56 R CB -0.291 30.012 30.300 0.005 0.000 0.932 56 R HN 0.171 nan 8.270 nan 0.000 0.477 57 L N 0.875 122.116 121.223 0.031 0.000 2.295 57 L HA 0.329 4.679 4.340 0.016 0.000 0.285 57 L C -0.605 176.308 176.870 0.072 0.000 1.035 57 L CA -0.490 54.382 54.840 0.053 0.000 0.806 57 L CB 1.240 43.332 42.059 0.054 0.000 1.214 57 L HN -0.176 nan 8.230 nan 0.000 0.426 58 R N 4.392 124.943 120.500 0.085 0.000 2.409 58 R HA 0.402 4.751 4.340 0.016 0.000 0.313 58 R C -1.737 174.641 176.300 0.129 0.000 0.953 58 R CA -0.558 55.597 56.100 0.092 0.000 0.849 58 R CB 0.923 31.253 30.300 0.049 0.000 1.171 58 R HN 0.612 nan 8.270 nan 0.000 0.458 59 F N 5.449 125.415 119.950 0.027 0.000 2.405 59 F HA 0.423 4.959 4.527 0.015 0.000 0.355 59 F C -1.024 174.805 175.800 0.049 0.000 1.121 59 F CA -0.567 57.454 58.000 0.034 0.000 1.112 59 F CB 1.225 40.239 39.000 0.024 0.000 1.126 59 F HN 0.150 nan 8.300 nan 0.000 0.481 60 V N 6.779 126.217 119.914 -0.794 0.000 2.313 60 V HA 0.128 4.257 4.120 0.016 0.000 0.278 60 V C -0.181 175.477 176.094 -0.726 0.000 1.017 60 V CA -0.698 61.283 62.300 -0.531 0.000 0.823 60 V CB 0.901 32.564 31.823 -0.266 0.000 1.010 60 V HN 0.756 nan 8.190 nan 0.000 0.443 61 H N 4.461 123.214 119.070 -0.529 0.000 3.004 61 H HA 0.583 5.149 4.556 0.015 0.000 0.267 61 H C 0.316 175.564 175.328 -0.133 0.000 1.165 61 H CA 0.302 56.211 56.048 -0.232 0.000 1.450 61 H CB 0.405 30.224 29.762 0.095 0.000 1.488 61 H HN 0.832 nan 8.280 nan 0.000 0.478 62 G N 3.850 112.598 108.800 -0.088 0.000 2.495 62 G HA2 0.053 4.022 3.960 0.016 0.000 0.294 62 G HA3 0.053 4.022 3.960 0.016 0.000 0.294 62 G C -1.877 172.982 174.900 -0.067 0.000 1.397 62 G CA -0.727 44.290 45.100 -0.139 0.000 0.790 62 G HN 0.535 nan 8.290 nan 0.000 0.486 63 D N -0.318 120.042 120.400 -0.066 0.000 2.248 63 D HA 0.335 4.984 4.640 0.016 0.000 0.246 63 D C 1.819 178.099 176.300 -0.033 0.000 1.027 63 D CA -0.634 53.346 54.000 -0.033 0.000 0.853 63 D CB 2.001 42.780 40.800 -0.035 0.000 1.243 63 D HN 0.402 nan 8.370 nan 0.000 0.462 64 I N 0.389 120.951 120.570 -0.013 0.000 2.756 64 I HA -0.061 4.119 4.170 0.016 0.000 0.262 64 I C 1.609 177.697 176.117 -0.048 0.000 1.225 64 I CA 0.563 61.843 61.300 -0.032 0.000 1.472 64 I CB -0.013 37.985 38.000 -0.003 0.000 1.094 64 I HN 0.076 nan 8.210 nan 0.000 0.454 65 R N 0.859 121.341 120.500 -0.031 0.000 2.299 65 R HA 0.039 4.389 4.340 0.016 0.000 0.197 65 R C 0.301 176.578 176.300 -0.039 0.000 0.971 65 R CA 0.192 56.273 56.100 -0.032 0.000 1.030 65 R CB -0.198 30.092 30.300 -0.017 0.000 0.932 65 R HN 0.319 nan 8.270 nan 0.000 0.477 66 D N 0.614 120.986 120.400 -0.045 0.000 2.453 66 D HA 0.124 4.774 4.640 0.016 0.000 0.223 66 D C 0.789 177.057 176.300 -0.053 0.000 1.183 66 D CA -0.150 53.822 54.000 -0.047 0.000 0.933 66 D CB 1.064 41.832 40.800 -0.053 0.000 1.038 66 D HN 0.116 nan 8.370 nan 0.000 0.513 67 A N 3.207 125.998 122.820 -0.049 0.000 1.940 67 A HA -0.068 4.262 4.320 0.016 0.000 0.219 67 A C 2.055 179.610 177.584 -0.049 0.000 1.176 67 A CA 1.721 53.726 52.037 -0.053 0.000 0.631 67 A CB -0.624 18.347 19.000 -0.048 0.000 0.814 67 A HN 0.575 nan 8.150 nan 0.000 0.446 68 G N -0.272 108.503 108.800 -0.042 0.000 2.402 68 G HA2 -0.106 3.863 3.960 0.016 0.000 0.216 68 G HA3 -0.106 3.863 3.960 0.016 0.000 0.216 68 G C 1.480 176.356 174.900 -0.041 0.000 1.162 68 G CA 1.146 46.224 45.100 -0.037 0.000 0.777 68 G HN 0.497 nan 8.290 nan 0.000 0.539 69 L N 0.596 121.791 121.223 -0.046 0.000 2.017 69 L HA 0.074 4.423 4.340 0.016 0.000 0.208 69 L C 2.720 179.558 176.870 -0.052 0.000 1.073 69 L CA 1.424 56.234 54.840 -0.050 0.000 0.745 69 L CB -0.572 41.452 42.059 -0.059 0.000 0.894 69 L HN 0.207 nan 8.230 nan 0.000 0.432 70 L N -0.417 120.771 121.223 -0.058 0.000 2.012 70 L HA -0.219 4.130 4.340 0.016 0.000 0.210 70 L C 2.662 179.499 176.870 -0.056 0.000 1.073 70 L CA 1.318 56.120 54.840 -0.063 0.000 0.748 70 L CB -1.001 41.011 42.059 -0.078 0.000 0.891 70 L HN 0.410 nan 8.230 nan 0.000 0.431 71 A N -0.419 122.370 122.820 -0.052 0.000 2.076 71 A HA -0.243 4.086 4.320 0.016 0.000 0.220 71 A C 2.431 179.993 177.584 -0.036 0.000 1.160 71 A CA 1.834 53.845 52.037 -0.045 0.000 0.653 71 A CB -0.520 18.456 19.000 -0.041 0.000 0.801 71 A HN 0.398 nan 8.150 nan 0.000 0.455 72 R N -0.930 119.548 120.500 -0.036 0.000 2.074 72 R HA -0.002 4.347 4.340 0.016 0.000 0.218 72 R C 1.650 177.932 176.300 -0.029 0.000 1.137 72 R CA 0.717 56.800 56.100 -0.029 0.000 0.998 72 R CB -0.113 30.171 30.300 -0.028 0.000 0.895 72 R HN 0.379 nan 8.270 nan 0.000 0.442 73 E N 0.926 121.105 120.200 -0.036 0.000 2.265 73 E HA -0.148 4.211 4.350 0.016 0.000 0.196 73 E C 1.718 178.299 176.600 -0.031 0.000 0.996 73 E CA 0.790 57.169 56.400 -0.034 0.000 0.832 73 E CB 0.110 29.783 29.700 -0.045 0.000 0.756 73 E HN 0.424 nan 8.360 nan 0.000 0.491 74 L N 0.476 121.678 121.223 -0.036 0.000 2.591 74 L HA 0.074 4.423 4.340 0.016 0.000 0.228 74 L C 0.670 177.526 176.870 -0.024 0.000 1.133 74 L CA -0.084 54.736 54.840 -0.033 0.000 0.880 74 L CB 0.051 42.082 42.059 -0.046 0.000 1.033 74 L HN -0.197 nan 8.230 nan 0.000 0.450 75 R N 0.713 121.200 120.500 -0.021 0.000 2.480 75 R HA 0.152 4.502 4.340 0.016 0.000 0.303 75 R C 1.254 177.549 176.300 -0.009 0.000 0.985 75 R CA 0.742 56.833 56.100 -0.015 0.000 1.051 75 R CB -0.025 30.267 30.300 -0.014 0.000 0.935 75 R HN 0.289 nan 8.270 nan 0.000 0.410 76 G N 1.809 110.605 108.800 -0.007 0.000 2.166 76 G HA2 -0.279 3.691 3.960 0.016 0.000 0.260 76 G HA3 -0.279 3.691 3.960 0.016 0.000 0.260 76 G C 0.224 175.125 174.900 0.001 0.000 0.986 76 G CA 0.100 45.200 45.100 -0.001 0.000 0.683 76 G HN 0.450 nan 8.290 nan 0.000 0.527 77 V N 1.065 120.978 119.914 -0.002 0.000 2.530 77 V HA 0.210 4.339 4.120 0.016 0.000 0.282 77 V C 1.247 177.344 176.094 0.004 0.000 1.048 77 V CA 0.317 62.618 62.300 0.002 0.000 0.997 77 V CB 1.455 33.276 31.823 -0.004 0.000 0.987 77 V HN 0.309 nan 8.190 nan 0.000 0.477 78 D N 3.164 123.572 120.400 0.012 0.000 2.213 78 D HA 0.214 4.864 4.640 0.016 0.000 0.205 78 D C 0.545 176.854 176.300 0.014 0.000 0.961 78 D CA 1.126 55.134 54.000 0.014 0.000 0.853 78 D CB 0.810 41.622 40.800 0.020 0.000 0.967 78 D HN 0.653 nan 8.370 nan 0.000 0.496 79 A N 0.100 122.930 122.820 0.016 0.000 2.604 79 A HA 0.635 4.964 4.320 0.016 0.000 0.295 79 A C -1.421 176.169 177.584 0.010 0.000 1.067 79 A CA -0.580 51.464 52.037 0.012 0.000 0.683 79 A CB 1.356 20.371 19.000 0.025 0.000 1.281 79 A HN -0.000 nan 8.150 nan 0.000 0.407 80 I N 1.074 121.637 120.570 -0.012 0.000 2.509 80 I HA 0.491 4.670 4.170 0.016 0.000 0.293 80 I C -0.879 175.204 176.117 -0.058 0.000 1.020 80 I CA -1.022 60.264 61.300 -0.023 0.000 1.088 80 I CB 2.229 40.199 38.000 -0.049 0.000 1.267 80 I HN 0.327 nan 8.210 nan 0.000 0.430 81 V N 4.916 124.783 119.914 -0.078 0.000 2.334 81 V HA 0.220 4.350 4.120 0.016 0.000 0.281 81 V C -0.583 175.365 176.094 -0.245 0.000 1.016 81 V CA -0.625 61.508 62.300 -0.279 0.000 0.832 81 V CB 0.980 32.508 31.823 -0.491 0.000 0.999 81 V HN 0.581 nan 8.190 nan 0.000 0.439 82 H N 4.616 123.418 119.070 -0.448 0.000 2.685 82 H HA 0.463 5.028 4.556 0.015 0.000 0.286 82 H C -0.351 174.717 175.328 -0.433 0.000 1.102 82 H CA -1.112 54.754 56.048 -0.303 0.000 1.254 82 H CB 0.605 30.277 29.762 -0.150 0.000 1.397 82 H HN 0.505 nan 8.280 nan 0.000 0.473 83 F N 2.486 122.285 119.950 -0.250 0.000 2.717 83 F HA 0.381 4.916 4.527 0.014 0.000 0.297 83 F C 1.566 177.199 175.800 -0.280 0.000 1.113 83 F CA 0.273 58.089 58.000 -0.307 0.000 1.319 83 F CB 0.077 38.965 39.000 -0.186 0.000 1.097 83 F HN 0.584 nan 8.300 nan 0.000 0.595 84 A N 1.560 124.380 122.820 -0.000 0.000 2.548 84 A HA 0.507 4.836 4.320 0.016 0.000 0.247 84 A C 0.338 177.894 177.584 -0.046 0.000 1.067 84 A CA 0.807 52.871 52.037 0.045 0.000 0.757 84 A CB -0.662 18.439 19.000 0.168 0.000 0.996 84 A HN 0.441 nan 8.150 nan 0.000 0.504 85 A N 2.490 125.309 122.820 -0.001 0.000 2.549 85 A HA 0.589 4.918 4.320 0.016 0.000 0.291 85 A C -0.955 176.624 177.584 -0.010 0.000 1.034 85 A CA -0.745 51.294 52.037 0.004 0.000 0.655 85 A CB 0.538 19.557 19.000 0.032 0.000 1.299 85 A HN 0.673 nan 8.150 nan 0.000 0.427 86 E N 1.328 121.469 120.200 -0.098 0.000 2.152 86 E HA 0.337 4.697 4.350 0.016 0.000 0.285 86 E C 0.757 177.403 176.600 0.077 0.000 1.043 86 E CA 0.608 56.828 56.400 -0.300 0.000 0.839 86 E CB 1.304 30.286 29.700 -1.197 0.000 1.069 86 E HN 0.741 nan 8.360 nan 0.000 0.399 87 S N 2.442 118.249 115.700 0.179 0.000 2.539 87 S HA 0.019 4.498 4.470 0.016 0.000 0.221 87 S C 0.363 174.888 174.600 -0.125 0.000 0.987 87 S CA -0.153 58.110 58.200 0.104 0.000 0.929 87 S CB 0.082 63.356 63.200 0.123 0.000 0.832 87 S HN 0.420 nan 8.310 nan 0.000 0.492 88 H N 1.398 120.515 119.070 0.078 0.000 2.519 88 H HA 0.571 5.137 4.556 0.015 0.000 0.316 88 H C 1.044 176.330 175.328 -0.070 0.000 1.065 88 H CA -0.734 55.308 56.048 -0.010 0.000 1.264 88 H CB 1.289 31.125 29.762 0.124 0.000 1.413 88 H HN -0.072 nan 8.280 nan 0.000 0.465 89 V N 3.957 123.658 119.914 -0.355 0.000 2.324 89 V HA -0.287 3.842 4.120 0.016 0.000 0.250 89 V C 1.707 177.531 176.094 -0.450 0.000 1.060 89 V CA 2.234 64.335 62.300 -0.331 0.000 1.042 89 V CB -0.176 31.568 31.823 -0.131 0.000 0.650 89 V HN 0.771 nan 8.190 nan 0.000 0.450 90 D N -0.147 119.796 120.400 -0.762 0.000 2.104 90 D HA -0.170 4.479 4.640 0.016 0.000 0.194 90 D C 2.419 178.535 176.300 -0.307 0.000 0.994 90 D CA 1.376 55.071 54.000 -0.507 0.000 0.830 90 D CB -0.236 40.293 40.800 -0.452 0.000 0.959 90 D HN 0.416 nan 8.370 nan 0.000 0.452 91 R N 0.616 120.975 120.500 -0.235 0.000 2.096 91 R HA -0.089 4.260 4.340 0.016 0.000 0.235 91 R C 2.498 178.764 176.300 -0.056 0.000 1.127 91 R CA 1.376 57.493 56.100 0.027 0.000 0.968 91 R CB -0.225 30.252 30.300 0.294 0.000 0.861 91 R HN 0.175 nan 8.270 nan 0.000 0.440 92 S N 0.509 115.900 115.700 -0.515 0.000 2.423 92 S HA -0.088 4.391 4.470 0.016 0.000 0.231 92 S C 1.929 176.293 174.600 -0.394 0.000 1.014 92 S CA 0.900 58.499 58.200 -1.002 0.000 0.965 92 S CB -0.239 62.057 63.200 -1.506 0.000 0.785 92 S HN 0.242 nan 8.310 nan 0.000 0.495 93 I N 1.747 122.153 120.570 -0.273 0.000 2.406 93 I HA 0.030 4.210 4.170 0.016 0.000 0.249 93 I C 3.007 179.061 176.117 -0.105 0.000 1.122 93 I CA 0.924 62.125 61.300 -0.165 0.000 1.431 93 I CB -0.509 37.400 38.000 -0.151 0.000 1.087 93 I HN 0.425 nan 8.210 nan 0.000 0.424 94 A N 0.442 123.209 122.820 -0.090 0.000 1.929 94 A HA 0.142 4.471 4.320 0.016 0.000 0.216 94 A C 1.517 179.099 177.584 -0.004 0.000 1.176 94 A CA 1.514 53.527 52.037 -0.040 0.000 0.628 94 A CB -0.594 18.389 19.000 -0.030 0.000 0.816 94 A HN 0.424 nan 8.150 nan 0.000 0.444 95 G N -2.007 106.810 108.800 0.028 0.000 2.975 95 G HA2 0.511 4.481 3.960 0.016 0.000 0.299 95 G HA3 0.511 4.481 3.960 0.016 0.000 0.299 95 G C 0.406 175.391 174.900 0.142 0.000 1.587 95 G CA 0.498 45.646 45.100 0.080 0.000 1.052 95 G HN 0.534 nan 8.290 nan 0.000 0.545 96 A N 1.629 124.498 122.820 0.082 0.000 1.968 96 A HA 0.102 4.431 4.320 0.016 0.000 0.217 96 A C 2.557 180.277 177.584 0.226 0.000 1.169 96 A CA 2.084 54.182 52.037 0.102 0.000 0.638 96 A CB -0.297 18.712 19.000 0.014 0.000 0.812 96 A HN 0.801 nan 8.150 nan 0.000 0.446 97 S N -0.557 115.240 115.700 0.162 0.000 2.365 97 S HA -0.179 4.301 4.470 0.016 0.000 0.225 97 S C 1.921 176.622 174.600 0.169 0.000 1.039 97 S CA 1.721 60.005 58.200 0.140 0.000 1.033 97 S CB -0.557 62.697 63.200 0.090 0.000 0.887 97 S HN 0.511 nan 8.310 nan 0.000 0.447 98 V N 0.619 120.647 119.914 0.191 0.000 2.568 98 V HA -0.127 4.002 4.120 0.016 0.000 0.253 98 V C 1.728 177.844 176.094 0.035 0.000 1.072 98 V CA 1.956 64.313 62.300 0.095 0.000 1.084 98 V CB -0.723 31.127 31.823 0.045 0.000 0.676 98 V HN 0.643 nan 8.190 nan 0.000 0.469 99 F N 0.208 120.209 119.950 0.086 0.000 2.146 99 F HA -0.121 4.415 4.527 0.015 0.000 0.298 99 F C 2.553 178.393 175.800 0.066 0.000 1.096 99 F CA 2.056 60.117 58.000 0.101 0.000 1.275 99 F CB -0.809 38.264 39.000 0.121 0.000 1.008 99 F HN 0.094 nan 8.300 nan 0.000 0.480 100 T N -0.477 114.207 114.554 0.217 0.000 2.777 100 T HA -0.141 4.219 4.350 0.016 0.000 0.266 100 T C 1.689 176.437 174.700 0.081 0.000 1.040 100 T CA 1.473 63.645 62.100 0.121 0.000 1.141 100 T CB -0.296 68.627 68.868 0.092 0.000 0.868 100 T HN 0.301 nan 8.240 nan 0.000 0.444 101 E N 0.724 120.966 120.200 0.071 0.000 2.031 101 E HA -0.112 4.247 4.350 0.016 0.000 0.193 101 E C 2.396 179.015 176.600 0.031 0.000 0.994 101 E CA 1.482 57.908 56.400 0.043 0.000 0.800 101 E CB -0.305 29.417 29.700 0.036 0.000 0.752 101 E HN 0.311 nan 8.360 nan 0.000 0.447 102 T N 0.940 115.503 114.554 0.015 0.000 2.809 102 T HA -0.042 4.317 4.350 0.016 0.000 0.260 102 T C 1.590 176.320 174.700 0.049 0.000 1.039 102 T CA 1.037 63.144 62.100 0.012 0.000 1.141 102 T CB -0.128 68.715 68.868 -0.042 0.000 0.869 102 T HN 0.067 nan 8.240 nan 0.000 0.437 103 N N 0.828 119.561 118.700 0.057 0.000 2.135 103 N HA -0.010 4.739 4.740 0.016 0.000 0.186 103 N C 1.928 177.497 175.510 0.098 0.000 1.027 103 N CA 0.824 53.928 53.050 0.090 0.000 0.849 103 N CB -0.614 37.931 38.487 0.096 0.000 1.002 103 N HN 0.217 nan 8.380 nan 0.000 0.425 104 V N 0.721 120.677 119.914 0.071 0.000 2.341 104 V HA -0.065 4.064 4.120 0.016 0.000 0.240 104 V C 2.363 178.476 176.094 0.031 0.000 1.035 104 V CA 1.076 63.406 62.300 0.049 0.000 1.033 104 V CB -0.711 31.136 31.823 0.039 0.000 0.678 104 V HN 0.147 nan 8.190 nan 0.000 0.464 105 Q N 1.418 121.236 119.800 0.030 0.000 2.124 105 Q HA -0.095 4.255 4.340 0.016 0.000 0.202 105 Q C 2.094 178.090 176.000 -0.006 0.000 0.977 105 Q CA 2.262 58.072 55.803 0.012 0.000 0.850 105 Q CB -0.970 27.778 28.738 0.016 0.000 0.901 105 Q HN 0.563 nan 8.270 nan 0.000 0.429 106 G N -1.111 107.697 108.800 0.013 0.000 2.422 106 G HA2 -0.236 3.733 3.960 0.016 0.000 0.218 106 G HA3 -0.236 3.733 3.960 0.016 0.000 0.218 106 G C 1.436 176.314 174.900 -0.036 0.000 1.146 106 G CA 1.224 46.327 45.100 0.005 0.000 0.769 106 G HN 0.438 nan 8.290 nan 0.000 0.547 107 T N 0.324 114.887 114.554 0.014 0.000 2.777 107 T HA -0.123 4.236 4.350 0.016 0.000 0.266 107 T C 2.307 176.877 174.700 -0.216 0.000 1.040 107 T CA 1.418 63.481 62.100 -0.062 0.000 1.141 107 T CB -0.184 68.736 68.868 0.086 0.000 0.868 107 T HN 0.235 nan 8.240 nan 0.000 0.444 108 Q N 0.848 120.555 119.800 -0.156 0.000 2.050 108 Q HA -0.138 4.212 4.340 0.016 0.000 0.202 108 Q C 2.255 178.095 176.000 -0.266 0.000 0.980 108 Q CA 1.854 57.526 55.803 -0.218 0.000 0.840 108 Q CB -0.720 27.990 28.738 -0.046 0.000 0.898 108 Q HN 0.477 nan 8.270 nan 0.000 0.424 109 T N 2.220 116.676 114.554 -0.164 0.000 2.708 109 T HA -0.170 4.189 4.350 0.016 0.000 0.266 109 T C 1.908 176.481 174.700 -0.211 0.000 1.037 109 T CA 1.368 63.379 62.100 -0.149 0.000 1.146 109 T CB -0.414 68.397 68.868 -0.094 0.000 0.865 109 T HN 0.256 nan 8.240 nan 0.000 0.435 110 L N 1.019 122.094 121.223 -0.247 0.000 2.012 110 L HA -0.011 4.339 4.340 0.016 0.000 0.210 110 L C 2.187 178.856 176.870 -0.334 0.000 1.073 110 L CA 1.678 56.344 54.840 -0.289 0.000 0.748 110 L CB -0.662 41.155 42.059 -0.403 0.000 0.891 110 L HN 0.250 nan 8.230 nan 0.000 0.431 111 L N -1.002 119.942 121.223 -0.465 0.000 2.093 111 L HA -0.181 4.168 4.340 0.016 0.000 0.208 111 L C 2.607 179.119 176.870 -0.596 0.000 1.085 111 L CA 1.252 55.738 54.840 -0.589 0.000 0.755 111 L CB -0.657 40.871 42.059 -0.886 0.000 0.904 111 L HN 0.403 nan 8.230 nan 0.000 0.435 112 Q N -0.060 119.393 119.800 -0.577 0.000 2.119 112 Q HA -0.161 4.188 4.340 0.016 0.000 0.201 112 Q C 2.302 178.200 176.000 -0.169 0.000 0.972 112 Q CA 1.902 57.565 55.803 -0.234 0.000 0.847 112 Q CB -0.441 28.231 28.738 -0.111 0.000 0.903 112 Q HN 0.467 nan 8.270 nan 0.000 0.433 113 C N -0.074 119.123 119.300 -0.172 0.000 2.435 113 C HA 0.076 4.545 4.460 0.016 0.000 0.279 113 C C 2.669 177.591 174.990 -0.113 0.000 1.321 113 C CA 0.530 59.474 59.018 -0.124 0.000 1.752 113 C CB -1.436 26.234 27.740 -0.116 0.000 1.959 113 C HN 0.663 nan 8.230 nan 0.000 0.500 114 A N 0.310 123.048 122.820 -0.137 0.000 1.902 114 A HA -0.092 4.237 4.320 0.016 0.000 0.217 114 A C 2.283 179.828 177.584 -0.065 0.000 1.181 114 A CA 2.008 53.986 52.037 -0.098 0.000 0.623 114 A CB -0.661 18.274 19.000 -0.109 0.000 0.818 114 A HN 0.359 nan 8.150 nan 0.000 0.443 115 V N 0.749 120.619 119.914 -0.073 0.000 2.358 115 V HA -0.221 3.908 4.120 0.016 0.000 0.246 115 V C 2.014 178.071 176.094 -0.062 0.000 1.047 115 V CA 2.246 64.514 62.300 -0.053 0.000 1.035 115 V CB -0.759 30.998 31.823 -0.109 0.000 0.658 115 V HN 0.511 nan 8.190 nan 0.000 0.452 116 D N 0.491 120.843 120.400 -0.080 0.000 2.263 116 D HA -0.066 4.583 4.640 0.016 0.000 0.208 116 D C 1.838 178.112 176.300 -0.043 0.000 0.971 116 D CA 1.475 55.438 54.000 -0.062 0.000 0.867 116 D CB -0.063 40.697 40.800 -0.066 0.000 0.929 116 D HN 0.497 nan 8.370 nan 0.000 0.492 117 A N -0.365 122.429 122.820 -0.043 0.000 2.308 117 A HA 0.464 4.793 4.320 0.016 0.000 0.217 117 A C 1.644 179.215 177.584 -0.021 0.000 1.216 117 A CA 0.685 52.703 52.037 -0.032 0.000 0.864 117 A CB -0.001 18.976 19.000 -0.038 0.000 0.902 117 A HN 0.165 nan 8.150 nan 0.000 0.499 118 G N -0.427 108.364 108.800 -0.016 0.000 2.198 118 G HA2 -0.199 3.770 3.960 0.016 0.000 0.260 118 G HA3 -0.199 3.770 3.960 0.016 0.000 0.260 118 G C 0.189 175.089 174.900 -0.001 0.000 1.025 118 G CA 0.226 45.324 45.100 -0.003 0.000 0.769 118 G HN 0.765 nan 8.290 nan 0.000 0.507 119 V N 0.415 120.325 119.914 -0.008 0.000 2.540 119 V HA 0.375 4.505 4.120 0.016 0.000 0.297 119 V C 2.083 178.182 176.094 0.008 0.000 1.024 119 V CA 1.099 63.395 62.300 -0.006 0.000 1.105 119 V CB 0.898 32.709 31.823 -0.021 0.000 0.938 119 V HN 0.574 nan 8.190 nan 0.000 0.482 120 G N 5.784 114.591 108.800 0.012 0.000 2.418 120 G HA2 -0.103 3.866 3.960 0.016 0.000 0.217 120 G HA3 -0.103 3.866 3.960 0.016 0.000 0.217 120 G C 0.611 175.525 174.900 0.024 0.000 1.158 120 G CA 0.772 45.884 45.100 0.020 0.000 0.771 120 G HN 0.786 nan 8.290 nan 0.000 0.545 121 R N -2.149 118.359 120.500 0.015 0.000 2.710 121 R HA 0.638 4.987 4.340 0.016 0.000 0.270 121 R C -2.242 174.057 176.300 -0.003 0.000 1.021 121 R CA -0.823 55.285 56.100 0.012 0.000 0.889 121 R CB 1.716 32.023 30.300 0.011 0.000 1.243 121 R HN -0.057 nan 8.270 nan 0.000 0.464 122 V N 1.345 121.256 119.914 -0.006 0.000 2.760 122 V HA 0.467 4.596 4.120 0.016 0.000 0.309 122 V C -0.773 175.306 176.094 -0.025 0.000 1.077 122 V CA -0.914 61.373 62.300 -0.022 0.000 0.910 122 V CB 2.186 33.995 31.823 -0.023 0.000 1.008 122 V HN 0.588 nan 8.190 nan 0.000 0.424 123 V N 3.163 123.036 119.914 -0.068 0.000 2.334 123 V HA 0.350 4.479 4.120 0.016 0.000 0.281 123 V C -0.524 175.506 176.094 -0.108 0.000 1.016 123 V CA -0.562 61.673 62.300 -0.107 0.000 0.832 123 V CB 1.166 32.863 31.823 -0.211 0.000 0.999 123 V HN 0.955 nan 8.190 nan 0.000 0.439 124 H N 4.571 123.569 119.070 -0.119 0.000 2.640 124 H HA 0.513 5.078 4.556 0.015 0.000 0.297 124 H C -0.610 174.618 175.328 -0.167 0.000 1.073 124 H CA -0.378 55.618 56.048 -0.087 0.000 1.305 124 H CB 1.280 31.033 29.762 -0.014 0.000 1.404 124 H HN 0.408 nan 8.280 nan 0.000 0.459 125 V N 5.486 124.995 119.914 -0.675 0.000 2.427 125 V HA 0.220 4.349 4.120 0.016 0.000 0.268 125 V C 0.560 176.329 176.094 -0.542 0.000 1.046 125 V CA 0.036 62.001 62.300 -0.560 0.000 0.970 125 V CB 0.435 31.859 31.823 -0.664 0.000 1.001 125 V HN 0.835 nan 8.190 nan 0.000 0.476 126 S N 3.265 118.780 115.700 -0.308 0.000 2.841 126 S HA 0.780 5.260 4.470 0.016 0.000 0.318 126 S C -0.313 174.207 174.600 -0.134 0.000 1.127 126 S CA -0.312 57.748 58.200 -0.232 0.000 0.883 126 S CB 2.270 65.351 63.200 -0.197 0.000 1.271 126 S HN 0.828 nan 8.310 nan 0.000 0.567 127 T N 0.620 115.067 114.554 -0.178 0.000 2.906 127 T HA 0.355 4.715 4.350 0.016 0.000 0.295 127 T C 0.705 175.216 174.700 -0.314 0.000 1.075 127 T CA -0.549 61.443 62.100 -0.179 0.000 1.005 127 T CB 0.897 69.714 68.868 -0.085 0.000 1.136 127 T HN 0.695 nan 8.240 nan 0.000 0.498 128 N N 2.408 120.936 118.700 -0.286 0.000 2.453 128 N HA -0.112 4.637 4.740 0.016 0.000 0.183 128 N C 1.263 176.440 175.510 -0.555 0.000 1.041 128 N CA 1.068 53.927 53.050 -0.317 0.000 0.900 128 N CB -0.362 38.074 38.487 -0.084 0.000 0.961 128 N HN 0.710 nan 8.380 nan 0.000 0.443 129 Q N 0.329 119.800 119.800 -0.547 0.000 2.364 129 Q HA -0.039 4.310 4.340 0.016 0.000 0.209 129 Q C 1.939 177.664 176.000 -0.458 0.000 0.977 129 Q CA 1.401 56.890 55.803 -0.523 0.000 0.885 129 Q CB -0.189 28.418 28.738 -0.219 0.000 0.941 129 Q HN 0.521 nan 8.270 nan 0.000 0.464 130 V N -2.453 117.097 119.914 -0.606 0.000 2.828 130 V HA -0.225 3.904 4.120 0.016 0.000 0.260 130 V C 1.174 176.887 176.094 -0.634 0.000 1.101 130 V CA 1.387 63.326 62.300 -0.601 0.000 1.123 130 V CB -0.928 30.489 31.823 -0.676 0.000 0.704 130 V HN 0.219 nan 8.190 nan 0.000 0.493 131 Y N 1.978 121.852 120.300 -0.710 0.000 2.466 131 Y HA 0.581 5.140 4.550 0.015 0.000 0.272 131 Y C 1.913 177.445 175.900 -0.614 0.000 1.169 131 Y CA -0.023 57.479 58.100 -0.996 0.000 1.285 131 Y CB -0.174 36.897 38.460 -2.315 0.000 1.078 131 Y HN 0.517 nan 8.280 nan 0.000 0.523 132 G N 0.068 108.774 108.800 -0.157 0.000 2.650 132 G HA2 -0.260 3.710 3.960 0.016 0.000 0.264 132 G HA3 -0.260 3.710 3.960 0.016 0.000 0.264 132 G C -0.100 175.146 174.900 0.577 0.000 1.263 132 G CA 0.015 45.227 45.100 0.187 0.000 0.960 132 G HN 0.434 nan 8.290 nan 0.000 0.548 133 S N -0.606 115.470 115.700 0.627 0.000 2.549 133 S HA 0.725 5.205 4.470 0.016 0.000 0.280 133 S C -1.096 173.770 174.600 0.443 0.000 1.109 133 S CA 0.158 58.690 58.200 0.552 0.000 0.905 133 S CB 1.448 64.799 63.200 0.252 0.000 1.081 133 S HN 1.440 nan 8.310 nan 0.000 0.477 134 I N 3.476 124.090 120.570 0.072 0.000 2.468 134 I HA 0.406 4.586 4.170 0.016 0.000 0.284 134 I C -0.110 175.895 176.117 -0.186 0.000 1.038 134 I CA -0.608 60.582 61.300 -0.184 0.000 1.083 134 I CB 1.463 38.967 38.000 -0.828 0.000 1.223 134 I HN 0.630 nan 8.210 nan 0.000 0.443 135 D N 3.641 123.982 120.400 -0.098 0.000 2.117 135 D HA -0.059 4.591 4.640 0.016 0.000 0.197 135 D C 0.538 176.772 176.300 -0.109 0.000 0.987 135 D CA 1.550 55.498 54.000 -0.086 0.000 0.829 135 D CB 0.266 41.038 40.800 -0.047 0.000 0.961 135 D HN 0.559 nan 8.370 nan 0.000 0.460 136 S N -1.718 113.910 115.700 -0.121 0.000 2.541 136 S HA 0.616 5.095 4.470 0.016 0.000 0.271 136 S C 0.070 174.583 174.600 -0.144 0.000 1.133 136 S CA 0.011 58.141 58.200 -0.117 0.000 0.876 136 S CB 2.295 65.450 63.200 -0.074 0.000 1.105 136 S HN 0.469 nan 8.310 nan 0.000 0.470 137 G N 1.483 110.199 108.800 -0.141 0.000 2.685 137 G HA2 0.217 4.187 3.960 0.016 0.000 0.387 137 G HA3 0.217 4.187 3.960 0.016 0.000 0.387 137 G C -0.549 174.209 174.900 -0.235 0.000 1.324 137 G CA -0.363 44.650 45.100 -0.144 0.000 0.878 137 G HN 1.651 nan 8.290 nan 0.000 0.527 138 S N -0.652 114.925 115.700 -0.206 0.000 2.570 138 S HA 0.734 5.214 4.470 0.016 0.000 0.286 138 S C -0.719 173.799 174.600 -0.137 0.000 1.099 138 S CA -0.648 57.413 58.200 -0.230 0.000 0.913 138 S CB 1.475 64.629 63.200 -0.077 0.000 1.085 138 S HN 0.622 nan 8.310 nan 0.000 0.480 139 W N 2.615 123.864 121.300 -0.086 0.000 2.313 139 W HA 0.447 5.115 4.660 0.014 0.000 0.328 139 W C 0.929 177.426 176.519 -0.038 0.000 1.197 139 W CA -0.687 56.540 57.345 -0.196 0.000 1.235 139 W CB 0.891 30.044 29.460 -0.512 0.000 1.158 139 W HN 0.756 nan 8.180 nan 0.000 0.578 140 T N -1.645 113.001 114.554 0.153 0.000 2.938 140 T HA 0.270 4.630 4.350 0.016 0.000 0.285 140 T C 0.642 175.289 174.700 -0.089 0.000 1.028 140 T CA -0.524 61.607 62.100 0.052 0.000 1.005 140 T CB 1.659 70.511 68.868 -0.026 0.000 1.157 140 T HN 0.238 nan 8.240 nan 0.000 0.550 141 E N 0.518 120.484 120.200 -0.389 0.000 2.333 141 E HA -0.033 4.327 4.350 0.016 0.000 0.198 141 E C 1.916 178.482 176.600 -0.055 0.000 1.007 141 E CA 1.302 57.532 56.400 -0.283 0.000 0.845 141 E CB -0.235 29.239 29.700 -0.375 0.000 0.766 141 E HN 0.733 nan 8.360 nan 0.000 0.507 142 S N -1.184 114.474 115.700 -0.070 0.000 2.556 142 S HA 0.190 4.669 4.470 0.016 0.000 0.216 142 S C 0.826 175.420 174.600 -0.010 0.000 0.970 142 S CA -0.567 57.618 58.200 -0.025 0.000 0.912 142 S CB 0.296 63.476 63.200 -0.034 0.000 0.790 142 S HN -0.088 nan 8.310 nan 0.000 0.504 143 S N 4.376 120.030 115.700 -0.078 0.000 2.566 143 S HA 0.276 4.755 4.470 0.016 0.000 0.280 143 S C -2.291 172.324 174.600 0.025 0.000 1.343 143 S CA -0.532 57.591 58.200 -0.128 0.000 1.036 143 S CB 0.100 63.001 63.200 -0.499 0.000 0.866 143 S HN 0.385 nan 8.310 nan 0.000 0.526 144 P HA 0.206 nan 4.420 nan 0.000 0.274 144 P C -0.864 176.493 177.300 0.094 0.000 1.231 144 P CA -0.354 62.786 63.100 0.067 0.000 0.790 144 P CB 0.278 32.006 31.700 0.047 0.000 0.951 145 L N 2.737 123.976 121.223 0.027 0.000 2.325 145 L HA 0.231 4.580 4.340 0.016 0.000 0.284 145 L C 0.837 177.674 176.870 -0.056 0.000 1.089 145 L CA 0.491 55.292 54.840 -0.064 0.000 0.836 145 L CB -0.187 41.814 42.059 -0.097 0.000 1.184 145 L HN 0.360 nan 8.230 nan 0.000 0.444 146 E N 4.577 124.732 120.200 -0.075 0.000 4.129 146 E HA 0.204 4.564 4.350 0.016 0.000 0.222 146 E C -2.462 174.113 176.600 -0.041 0.000 1.179 146 E CA -1.577 54.805 56.400 -0.029 0.000 1.334 146 E CB 1.083 30.800 29.700 0.028 0.000 1.202 146 E HN 0.383 nan 8.360 nan 0.000 0.428 147 P HA 0.037 nan 4.420 nan 0.000 0.268 147 P C -0.079 177.212 177.300 -0.015 0.000 1.204 147 P CA 0.029 63.081 63.100 -0.079 0.000 0.768 147 P CB 1.023 32.652 31.700 -0.119 0.000 0.842 148 N N -0.252 118.465 118.700 0.028 0.000 2.294 148 N HA 0.015 4.764 4.740 0.016 0.000 0.186 148 N C 0.575 176.105 175.510 0.033 0.000 1.107 148 N CA 0.310 53.389 53.050 0.047 0.000 0.884 148 N CB 0.232 38.776 38.487 0.095 0.000 1.030 148 N HN 0.483 nan 8.380 nan 0.000 0.482 149 S N -0.049 115.669 115.700 0.030 0.000 2.664 149 S HA 0.532 5.011 4.470 0.016 0.000 0.304 149 S C -2.105 172.471 174.600 -0.040 0.000 1.099 149 S CA -1.227 56.975 58.200 0.003 0.000 1.003 149 S CB 2.591 65.815 63.200 0.040 0.000 1.092 149 S HN -0.262 nan 8.310 nan 0.000 0.525 150 P HA -0.091 nan 4.420 nan 0.000 0.217 150 P C 1.137 178.372 177.300 -0.108 0.000 1.150 150 P CA 0.948 63.987 63.100 -0.102 0.000 0.832 150 P CB -0.183 31.431 31.700 -0.143 0.000 0.787 151 Y N 1.094 121.212 120.300 -0.303 0.000 2.114 151 Y HA -0.194 4.365 4.550 0.015 0.000 0.284 151 Y C 2.367 178.266 175.900 -0.002 0.000 1.143 151 Y CA 1.832 59.843 58.100 -0.149 0.000 1.135 151 Y CB -1.180 37.178 38.460 -0.171 0.000 0.980 151 Y HN -0.108 nan 8.280 nan 0.000 0.499 152 A N 0.863 123.545 122.820 -0.229 0.000 1.908 152 A HA -0.133 4.196 4.320 0.016 0.000 0.218 152 A C 2.422 179.841 177.584 -0.275 0.000 1.181 152 A CA 2.110 53.945 52.037 -0.337 0.000 0.627 152 A CB -1.577 17.355 19.000 -0.115 0.000 0.818 152 A HN 0.691 nan 8.150 nan 0.000 0.445 153 A N 0.169 122.893 122.820 -0.160 0.000 2.015 153 A HA -0.045 4.285 4.320 0.016 0.000 0.219 153 A C 2.471 179.994 177.584 -0.101 0.000 1.163 153 A CA 2.148 54.118 52.037 -0.113 0.000 0.646 153 A CB -0.800 18.162 19.000 -0.062 0.000 0.806 153 A HN 0.958 nan 8.150 nan 0.000 0.448 154 S N -0.465 115.177 115.700 -0.096 0.000 2.371 154 S HA -0.101 4.378 4.470 0.016 0.000 0.224 154 S C 1.895 176.447 174.600 -0.080 0.000 1.029 154 S CA 1.123 59.306 58.200 -0.029 0.000 0.978 154 S CB -0.198 63.066 63.200 0.107 0.000 0.833 154 S HN 0.375 nan 8.310 nan 0.000 0.466 155 K N 2.186 122.448 120.400 -0.230 0.000 2.026 155 K HA 0.194 4.523 4.320 0.016 0.000 0.208 155 K C 2.538 179.063 176.600 -0.126 0.000 1.048 155 K CA 1.418 57.577 56.287 -0.213 0.000 0.929 155 K CB -1.288 30.956 32.500 -0.426 0.000 0.713 155 K HN 0.498 nan 8.250 nan 0.000 0.439 156 A N 0.942 123.653 122.820 -0.181 0.000 1.908 156 A HA -0.102 4.227 4.320 0.016 0.000 0.218 156 A C 2.474 180.008 177.584 -0.084 0.000 1.181 156 A CA 2.178 54.123 52.037 -0.153 0.000 0.627 156 A CB -1.125 17.768 19.000 -0.178 0.000 0.818 156 A HN 0.392 nan 8.150 nan 0.000 0.445 157 G N -0.166 108.597 108.800 -0.062 0.000 2.432 157 G HA2 -0.181 3.789 3.960 0.016 0.000 0.219 157 G HA3 -0.181 3.789 3.960 0.016 0.000 0.219 157 G C 1.949 176.835 174.900 -0.023 0.000 1.135 157 G CA 1.751 46.832 45.100 -0.032 0.000 0.767 157 G HN 0.859 nan 8.290 nan 0.000 0.550 158 S N 0.893 116.592 115.700 -0.002 0.000 2.387 158 S HA -0.093 4.386 4.470 0.016 0.000 0.226 158 S C 1.796 176.312 174.600 -0.141 0.000 1.026 158 S CA 1.578 59.778 58.200 -0.001 0.000 0.972 158 S CB -0.250 63.048 63.200 0.164 0.000 0.814 158 S HN 0.243 nan 8.310 nan 0.000 0.477 159 D N 1.990 122.371 120.400 -0.031 0.000 2.144 159 D HA 0.014 4.664 4.640 0.016 0.000 0.199 159 D C 1.921 178.162 176.300 -0.098 0.000 0.984 159 D CA 0.969 54.923 54.000 -0.077 0.000 0.834 159 D CB -0.441 40.352 40.800 -0.012 0.000 0.955 159 D HN 0.399 nan 8.370 nan 0.000 0.465 160 L N 0.049 121.235 121.223 -0.062 0.000 2.141 160 L HA -0.105 4.245 4.340 0.016 0.000 0.209 160 L C 2.422 179.287 176.870 -0.009 0.000 1.094 160 L CA 0.406 55.226 54.840 -0.032 0.000 0.763 160 L CB -0.229 41.814 42.059 -0.025 0.000 0.908 160 L HN -0.050 nan 8.230 nan 0.000 0.437 161 V N 0.134 120.037 119.914 -0.018 0.000 2.358 161 V HA -0.274 3.855 4.120 0.016 0.000 0.246 161 V C 2.773 178.919 176.094 0.087 0.000 1.047 161 V CA 1.753 64.087 62.300 0.058 0.000 1.035 161 V CB -0.764 31.063 31.823 0.006 0.000 0.658 161 V HN 0.473 nan 8.190 nan 0.000 0.452 162 A N 0.104 122.862 122.820 -0.103 0.000 1.908 162 A HA -0.286 4.043 4.320 0.016 0.000 0.218 162 A C 2.411 180.037 177.584 0.070 0.000 1.181 162 A CA 2.209 54.194 52.037 -0.088 0.000 0.627 162 A CB -0.604 18.204 19.000 -0.320 0.000 0.818 162 A HN 0.504 nan 8.150 nan 0.000 0.445 163 R N -0.348 120.175 120.500 0.039 0.000 2.073 163 R HA -0.123 4.226 4.340 0.016 0.000 0.234 163 R C 2.290 178.648 176.300 0.098 0.000 1.134 163 R CA 1.583 57.732 56.100 0.082 0.000 0.952 163 R CB -0.466 29.856 30.300 0.037 0.000 0.850 163 R HN 0.423 nan 8.270 nan 0.000 0.433 164 A N -0.070 122.790 122.820 0.067 0.000 1.933 164 A HA -0.182 4.147 4.320 0.016 0.000 0.218 164 A C 1.899 179.452 177.584 -0.051 0.000 1.175 164 A CA 1.201 53.231 52.037 -0.012 0.000 0.628 164 A CB -0.724 18.260 19.000 -0.027 0.000 0.814 164 A HN 0.501 nan 8.150 nan 0.000 0.444 165 Y N -0.888 119.464 120.300 0.086 0.000 2.242 165 Y HA -0.211 4.348 4.550 0.015 0.000 0.291 165 Y C 2.487 178.488 175.900 0.168 0.000 1.137 165 Y CA 1.706 59.928 58.100 0.202 0.000 1.181 165 Y CB -0.508 38.035 38.460 0.139 0.000 0.989 165 Y HN 0.628 nan 8.280 nan 0.000 0.527 166 H N 0.242 119.394 119.070 0.137 0.000 2.326 166 H HA -0.097 4.468 4.556 0.016 0.000 0.301 166 H C 1.990 177.318 175.328 -0.001 0.000 1.081 166 H CA 1.229 57.318 56.048 0.069 0.000 1.334 166 H CB 0.289 30.077 29.762 0.043 0.000 1.385 166 H HN 0.125 nan 8.280 nan 0.000 0.504 167 R N -0.153 120.187 120.500 -0.266 0.000 2.115 167 R HA -0.038 4.311 4.340 0.016 0.000 0.230 167 R C 2.148 178.250 176.300 -0.329 0.000 1.111 167 R CA 1.334 57.233 56.100 -0.334 0.000 0.976 167 R CB -0.517 29.679 30.300 -0.174 0.000 0.870 167 R HN 0.379 nan 8.270 nan 0.000 0.445 168 T N -0.353 113.968 114.554 -0.388 0.000 2.953 168 T HA 0.010 4.370 4.350 0.016 0.000 0.247 168 T C 1.044 175.367 174.700 -0.629 0.000 1.029 168 T CA 0.895 62.631 62.100 -0.607 0.000 1.144 168 T CB -0.066 68.218 68.868 -0.973 0.000 0.870 168 T HN 0.199 nan 8.240 nan 0.000 0.446 169 Y N 0.398 120.585 120.300 -0.187 0.000 2.458 169 Y HA 0.441 4.999 4.550 0.015 0.000 0.256 169 Y C 1.861 177.720 175.900 -0.068 0.000 1.159 169 Y CA -0.347 57.684 58.100 -0.115 0.000 1.261 169 Y CB 0.055 38.467 38.460 -0.080 0.000 1.119 169 Y HN 0.311 nan 8.280 nan 0.000 0.524 170 G N 0.723 109.517 108.800 -0.009 0.000 2.162 170 G HA2 -0.317 3.652 3.960 0.016 0.000 0.260 170 G HA3 -0.317 3.652 3.960 0.016 0.000 0.260 170 G C -0.019 174.960 174.900 0.130 0.000 0.976 170 G CA 0.092 45.195 45.100 0.005 0.000 0.655 170 G HN 0.259 nan 8.290 nan 0.000 0.533 171 L N 1.477 122.819 121.223 0.199 0.000 2.455 171 L HA 0.503 4.853 4.340 0.016 0.000 0.272 171 L C 0.365 177.389 176.870 0.256 0.000 1.174 171 L CA -0.372 54.595 54.840 0.211 0.000 0.869 171 L CB 0.886 43.089 42.059 0.241 0.000 1.130 171 L HN 0.163 nan 8.230 nan 0.000 0.474 172 D N 4.697 125.195 120.400 0.163 0.000 2.470 172 D HA 0.107 4.756 4.640 0.016 0.000 0.226 172 D C -0.908 175.425 176.300 0.055 0.000 1.196 172 D CA 0.135 54.203 54.000 0.112 0.000 0.979 172 D CB 0.305 41.148 40.800 0.071 0.000 1.059 172 D HN 0.318 nan 8.370 nan 0.000 0.515 173 V N 4.807 124.741 119.914 0.033 0.000 2.495 173 V HA 0.591 4.720 4.120 0.016 0.000 0.298 173 V C -0.769 175.307 176.094 -0.030 0.000 1.031 173 V CA -0.734 61.575 62.300 0.015 0.000 0.871 173 V CB 1.368 33.216 31.823 0.040 0.000 0.988 173 V HN 0.370 nan 8.190 nan 0.000 0.432 174 R N 5.874 126.382 120.500 0.013 0.000 2.589 174 R HA 0.713 5.063 4.340 0.016 0.000 0.293 174 R C -1.015 175.338 176.300 0.087 0.000 0.963 174 R CA -0.443 55.694 56.100 0.061 0.000 0.905 174 R CB 2.186 32.551 30.300 0.109 0.000 1.144 174 R HN 0.705 nan 8.270 nan 0.000 0.459 175 I N 1.615 122.253 120.570 0.113 0.000 2.404 175 I HA 0.357 4.537 4.170 0.016 0.000 0.293 175 I C 0.019 176.214 176.117 0.129 0.000 0.992 175 I CA -0.589 60.784 61.300 0.121 0.000 1.149 175 I CB 2.228 40.296 38.000 0.114 0.000 1.315 175 I HN 0.681 nan 8.210 nan 0.000 0.446 176 T N 3.012 117.600 114.554 0.057 0.000 2.888 176 T HA 0.691 5.051 4.350 0.016 0.000 0.284 176 T C -0.356 174.372 174.700 0.047 0.000 1.017 176 T CA -1.011 61.139 62.100 0.082 0.000 1.022 176 T CB 1.740 70.624 68.868 0.025 0.000 1.013 176 T HN 0.520 nan 8.240 nan 0.000 0.465 177 R N 0.613 121.169 120.500 0.095 0.000 2.532 177 R HA 0.716 5.065 4.340 0.016 0.000 0.297 177 R C -1.182 175.084 176.300 -0.056 0.000 0.984 177 R CA -0.733 55.366 56.100 -0.002 0.000 0.884 177 R CB 1.902 32.198 30.300 -0.007 0.000 1.182 177 R HN 0.839 nan 8.270 nan 0.000 0.442 178 C N 2.410 121.616 119.300 -0.156 0.000 2.971 178 C HA 0.696 5.166 4.460 0.016 0.000 0.310 178 C C 0.813 175.679 174.990 -0.206 0.000 1.285 178 C CA -0.588 58.276 59.018 -0.257 0.000 1.593 178 C CB 0.842 28.167 27.740 -0.692 0.000 2.076 178 C HN 1.109 nan 8.230 nan 0.000 0.472 179 C N 2.374 121.573 119.300 -0.169 0.000 2.590 179 C HA 0.572 5.042 4.460 0.016 0.000 0.354 179 C C 0.291 175.195 174.990 -0.143 0.000 1.622 179 C CA -0.655 58.289 59.018 -0.122 0.000 2.050 179 C CB -0.904 26.793 27.740 -0.073 0.000 1.960 179 C HN 0.898 nan 8.230 nan 0.000 0.550 180 N N 1.887 120.449 118.700 -0.230 0.000 2.447 180 N HA 0.167 4.916 4.740 0.016 0.000 0.263 180 N C -0.274 175.247 175.510 0.017 0.000 1.226 180 N CA 0.632 53.518 53.050 -0.274 0.000 0.906 180 N CB -0.211 37.671 38.487 -1.009 0.000 1.060 180 N HN 0.610 nan 8.380 nan 0.000 0.468 181 N N 1.016 119.841 118.700 0.209 0.000 2.489 181 N HA 0.415 5.164 4.740 0.016 0.000 0.284 181 N C -1.011 174.898 175.510 0.665 0.000 1.158 181 N CA -0.506 52.766 53.050 0.370 0.000 0.965 181 N CB 1.148 39.814 38.487 0.298 0.000 1.195 181 N HN 0.554 nan 8.380 nan 0.000 0.506 182 Y N -2.334 118.239 120.300 0.454 0.000 2.597 182 Y HA 0.752 5.312 4.550 0.017 0.000 0.340 182 Y C -0.323 175.650 175.900 0.122 0.000 1.097 182 Y CA -0.805 57.496 58.100 0.335 0.000 1.037 182 Y CB 1.409 40.023 38.460 0.258 0.000 1.305 182 Y HN 0.707 nan 8.280 nan 0.000 0.463 183 G N 0.744 109.566 108.800 0.036 0.000 2.368 183 G HA2 0.340 4.310 3.960 0.016 0.000 0.302 183 G HA3 0.340 4.310 3.960 0.016 0.000 0.302 183 G C -3.566 171.285 174.900 -0.082 0.000 1.329 183 G CA -1.243 43.740 45.100 -0.194 0.000 0.935 183 G HN 0.511 nan 8.290 nan 0.000 0.590 184 P HA 0.397 nan 4.420 nan 0.000 0.269 184 P C -0.470 176.322 177.300 -0.846 0.000 1.209 184 P CA 0.813 63.141 63.100 -1.287 0.000 0.776 184 P CB -0.064 30.516 31.700 -1.867 0.000 0.876 185 Y N -2.401 116.898 120.300 -1.670 0.000 4.729 185 Y HA -0.245 4.314 4.550 0.016 0.000 0.239 185 Y C 0.763 176.503 175.900 -0.266 0.000 1.043 185 Y CA 0.452 57.900 58.100 -1.087 0.000 2.045 185 Y CB -2.314 35.799 38.460 -0.579 0.000 1.599 185 Y HN 0.407 nan 8.280 nan 0.000 0.655 186 Q N 1.398 120.988 119.800 -0.350 0.000 2.288 186 Q HA 0.119 4.468 4.340 0.016 0.000 0.254 186 Q C 0.472 176.596 176.000 0.207 0.000 0.932 186 Q CA -0.540 54.840 55.803 -0.706 0.000 0.902 186 Q CB 0.556 28.583 28.738 -1.185 0.000 1.203 186 Q HN 0.367 nan 8.270 nan 0.000 0.415 187 H N 5.790 124.963 119.070 0.172 0.000 2.928 187 H HA 0.027 4.592 4.556 0.015 0.000 0.338 187 H C -1.806 173.599 175.328 0.127 0.000 1.047 187 H CA -1.292 54.904 56.048 0.247 0.000 1.435 187 H CB 1.262 31.119 29.762 0.158 0.000 1.428 187 H HN 0.582 nan 8.280 nan 0.000 0.590 188 P HA -0.090 nan 4.420 nan 0.000 0.244 188 P C 0.596 177.923 177.300 0.046 0.000 1.211 188 P CA 0.690 63.755 63.100 -0.058 0.000 0.760 188 P CB -0.230 31.419 31.700 -0.084 0.000 0.961 189 E N -0.773 119.598 120.200 0.285 0.000 2.371 189 E HA 0.002 4.362 4.350 0.016 0.000 0.194 189 E C 0.415 176.954 176.600 -0.102 0.000 1.012 189 E CA 0.055 56.522 56.400 0.110 0.000 0.860 189 E CB -0.130 29.593 29.700 0.038 0.000 0.811 189 E HN 0.068 nan 8.360 nan 0.000 0.502 190 K N 1.187 121.532 120.400 -0.092 0.000 2.237 190 K HA 0.076 4.406 4.320 0.016 0.000 0.270 190 K C 1.011 177.540 176.600 -0.120 0.000 1.015 190 K CA -0.334 55.889 56.287 -0.107 0.000 0.949 190 K CB 1.610 34.082 32.500 -0.048 0.000 0.976 190 K HN 0.028 nan 8.250 nan 0.000 0.472 191 L N 3.018 124.163 121.223 -0.130 0.000 1.976 191 L HA -0.284 4.065 4.340 0.016 0.000 0.223 191 L C 2.018 178.634 176.870 -0.423 0.000 1.081 191 L CA 1.980 56.603 54.840 -0.361 0.000 0.784 191 L CB -0.446 41.426 42.059 -0.311 0.000 0.896 191 L HN 0.703 nan 8.230 nan 0.000 0.438 192 I N -0.132 120.263 120.570 -0.292 0.000 2.113 192 I HA -0.196 3.983 4.170 0.016 0.000 0.238 192 I C -0.345 175.551 176.117 -0.368 0.000 1.070 192 I CA 1.668 62.765 61.300 -0.338 0.000 1.332 192 I CB -1.809 35.990 38.000 -0.334 0.000 1.044 192 I HN 0.335 nan 8.210 nan 0.000 0.402 193 P HA -0.184 nan 4.420 nan 0.000 0.217 193 P C 1.905 178.925 177.300 -0.467 0.000 1.150 193 P CA 1.358 64.025 63.100 -0.722 0.000 0.832 193 P CB -0.076 31.267 31.700 -0.596 0.000 0.787 194 L N -1.135 119.945 121.223 -0.239 0.000 1.994 194 L HA -0.111 4.238 4.340 0.016 0.000 0.208 194 L C 2.397 179.272 176.870 0.009 0.000 1.071 194 L CA 2.032 56.818 54.840 -0.090 0.000 0.745 194 L CB -1.439 40.636 42.059 0.025 0.000 0.892 194 L HN -0.237 nan 8.230 nan 0.000 0.431 195 F N -0.822 118.969 119.950 -0.265 0.000 2.146 195 F HA -0.112 4.424 4.527 0.016 0.000 0.298 195 F C 2.497 178.121 175.800 -0.293 0.000 1.096 195 F CA 1.252 59.100 58.000 -0.252 0.000 1.275 195 F CB -1.252 37.605 39.000 -0.239 0.000 1.008 195 F HN -0.091 nan 8.300 nan 0.000 0.480 196 V N 0.058 119.872 119.914 -0.168 0.000 2.343 196 V HA -0.294 3.836 4.120 0.016 0.000 0.247 196 V C 2.492 178.382 176.094 -0.341 0.000 1.051 196 V CA 2.362 64.507 62.300 -0.259 0.000 1.036 196 V CB -1.387 30.232 31.823 -0.340 0.000 0.654 196 V HN 0.511 nan 8.190 nan 0.000 0.451 197 T N -1.978 112.256 114.554 -0.533 0.000 2.904 197 T HA -0.140 4.219 4.350 0.016 0.000 0.267 197 T C 1.720 176.183 174.700 -0.396 0.000 1.059 197 T CA 1.429 63.056 62.100 -0.788 0.000 1.137 197 T CB -0.454 67.572 68.868 -1.403 0.000 0.879 197 T HN 0.373 nan 8.240 nan 0.000 0.467 198 N N 1.575 120.122 118.700 -0.254 0.000 2.120 198 N HA 0.097 4.846 4.740 0.016 0.000 0.188 198 N C 1.846 177.271 175.510 -0.142 0.000 1.024 198 N CA 0.968 53.923 53.050 -0.157 0.000 0.852 198 N CB -0.595 37.791 38.487 -0.169 0.000 1.003 198 N HN 0.385 nan 8.380 nan 0.000 0.424 199 L N 0.395 121.515 121.223 -0.173 0.000 2.046 199 L HA -0.106 4.243 4.340 0.016 0.000 0.208 199 L C 2.054 178.878 176.870 -0.077 0.000 1.077 199 L CA 0.785 55.542 54.840 -0.139 0.000 0.747 199 L CB -0.457 41.513 42.059 -0.149 0.000 0.896 199 L HN 0.157 nan 8.230 nan 0.000 0.432 200 L N -0.594 120.587 121.223 -0.070 0.000 2.131 200 L HA -0.222 4.128 4.340 0.016 0.000 0.210 200 L C 1.615 178.543 176.870 0.096 0.000 1.092 200 L CA 0.963 55.826 54.840 0.037 0.000 0.759 200 L CB -0.487 41.646 42.059 0.123 0.000 0.903 200 L HN 0.263 nan 8.230 nan 0.000 0.435 201 D N -0.168 120.280 120.400 0.081 0.000 2.340 201 D HA 0.080 4.729 4.640 0.016 0.000 0.220 201 D C 1.547 177.867 176.300 0.033 0.000 1.039 201 D CA 0.909 54.969 54.000 0.100 0.000 0.866 201 D CB 0.465 41.341 40.800 0.128 0.000 0.913 201 D HN 0.355 nan 8.370 nan 0.000 0.523 202 G N 0.354 109.152 108.800 -0.004 0.000 2.143 202 G HA2 -0.199 3.770 3.960 0.016 0.000 0.248 202 G HA3 -0.199 3.770 3.960 0.016 0.000 0.248 202 G C 0.751 175.626 174.900 -0.042 0.000 0.991 202 G CA 0.215 45.300 45.100 -0.024 0.000 0.689 202 G HN 0.574 nan 8.290 nan 0.000 0.522 203 G N -0.864 107.903 108.800 -0.056 0.000 2.537 203 G HA2 0.784 4.754 3.960 0.016 0.000 0.297 203 G HA3 0.784 4.754 3.960 0.016 0.000 0.297 203 G C 0.489 175.314 174.900 -0.125 0.000 1.310 203 G CA 0.595 45.652 45.100 -0.071 0.000 1.027 203 G HN 1.195 nan 8.290 nan 0.000 0.505 204 T N -1.903 112.574 114.554 -0.129 0.000 2.881 204 T HA 0.623 4.982 4.350 0.016 0.000 0.278 204 T C -0.050 174.475 174.700 -0.292 0.000 0.982 204 T CA -0.715 61.274 62.100 -0.185 0.000 0.989 204 T CB 1.216 70.013 68.868 -0.119 0.000 1.058 204 T HN 0.277 nan 8.240 nan 0.000 0.529 205 L N 2.137 123.093 121.223 -0.444 0.000 2.294 205 L HA 0.409 4.758 4.340 0.016 0.000 0.283 205 L C -2.362 174.210 176.870 -0.496 0.000 1.015 205 L CA -2.391 51.939 54.840 -0.850 0.000 0.831 205 L CB 1.783 42.995 42.059 -1.412 0.000 1.217 205 L HN 0.500 nan 8.230 nan 0.000 0.420 206 P HA 0.098 nan 4.420 nan 0.000 0.274 206 P C -0.585 176.901 177.300 0.311 0.000 1.470 206 P CA -0.426 62.739 63.100 0.109 0.000 1.001 206 P CB 1.041 32.866 31.700 0.209 0.000 1.332 207 L N 6.386 127.770 121.223 0.270 0.000 2.295 207 L HA 0.266 4.616 4.340 0.016 0.000 0.288 207 L C -0.365 176.724 176.870 0.366 0.000 1.079 207 L CA -0.671 54.375 54.840 0.343 0.000 0.830 207 L CB -0.640 41.607 42.059 0.313 0.000 1.200 207 L HN 0.165 nan 8.230 nan 0.000 0.438 208 Y N 5.049 125.474 120.300 0.208 0.000 2.610 208 Y HA 0.387 4.946 4.550 0.016 0.000 0.332 208 Y C 1.519 177.527 175.900 0.180 0.000 1.201 208 Y CA -0.023 58.174 58.100 0.162 0.000 1.465 208 Y CB -0.239 38.296 38.460 0.125 0.000 1.283 208 Y HN 0.896 nan 8.280 nan 0.000 0.563 209 G N 3.315 112.294 108.800 0.297 0.000 2.660 209 G HA2 -0.408 3.562 3.960 0.016 0.000 0.321 209 G HA3 -0.408 3.562 3.960 0.016 0.000 0.321 209 G C 0.511 175.512 174.900 0.167 0.000 1.246 209 G CA 0.862 46.081 45.100 0.198 0.000 1.000 209 G HN 0.754 nan 8.290 nan 0.000 0.550 210 D N 0.730 121.210 120.400 0.134 0.000 2.363 210 D HA 0.411 5.060 4.640 0.016 0.000 0.214 210 D C 1.755 178.124 176.300 0.115 0.000 1.093 210 D CA 1.059 55.120 54.000 0.102 0.000 0.837 210 D CB -0.259 40.572 40.800 0.053 0.000 0.948 210 D HN 2.111 nan 8.370 nan 0.000 0.507 211 G N 0.088 108.980 108.800 0.154 0.000 2.155 211 G HA2 -0.311 3.658 3.960 0.016 0.000 0.257 211 G HA3 -0.311 3.658 3.960 0.016 0.000 0.257 211 G C 1.097 176.046 174.900 0.083 0.000 0.983 211 G CA 0.440 45.632 45.100 0.153 0.000 0.676 211 G HN 0.796 nan 8.290 nan 0.000 0.528 212 A N -0.478 122.361 122.820 0.031 0.000 2.218 212 A HA 0.384 4.713 4.320 0.016 0.000 0.209 212 A C 1.068 178.619 177.584 -0.056 0.000 1.168 212 A CA 0.835 52.865 52.037 -0.011 0.000 0.804 212 A CB -0.143 18.842 19.000 -0.025 0.000 0.834 212 A HN 0.597 nan 8.150 nan 0.000 0.482 213 N N -0.113 118.526 118.700 -0.101 0.000 2.412 213 N HA 0.303 5.052 4.740 0.016 0.000 0.254 213 N C -0.661 174.782 175.510 -0.111 0.000 1.232 213 N CA 0.327 53.261 53.050 -0.194 0.000 0.880 213 N CB 0.790 39.054 38.487 -0.373 0.000 1.076 213 N HN 0.019 nan 8.380 nan 0.000 0.458 214 V N 2.802 122.623 119.914 -0.154 0.000 2.435 214 V HA 0.491 4.620 4.120 0.016 0.000 0.290 214 V C 0.195 176.201 176.094 -0.147 0.000 1.030 214 V CA -0.645 61.593 62.300 -0.105 0.000 0.881 214 V CB 1.052 32.812 31.823 -0.105 0.000 0.983 214 V HN 0.595 nan 8.190 nan 0.000 0.445 215 R N 2.626 123.088 120.500 -0.063 0.000 2.750 215 R HA 0.524 4.874 4.340 0.016 0.000 0.281 215 R C -0.641 175.521 176.300 -0.230 0.000 0.972 215 R CA -0.769 55.224 56.100 -0.179 0.000 0.912 215 R CB 2.404 32.523 30.300 -0.301 0.000 1.187 215 R HN 0.849 nan 8.270 nan 0.000 0.464 216 E N 1.687 121.708 120.200 -0.297 0.000 2.175 216 E HA 0.311 4.671 4.350 0.016 0.000 0.278 216 E C -1.083 175.282 176.600 -0.393 0.000 0.969 216 E CA -0.502 55.784 56.400 -0.190 0.000 0.796 216 E CB 0.966 30.634 29.700 -0.053 0.000 1.104 216 E HN 0.339 nan 8.360 nan 0.000 0.395 217 W N 3.492 124.827 121.300 0.058 0.000 2.666 217 W HA 0.534 5.203 4.660 0.015 0.000 0.334 217 W C -0.844 175.872 176.519 0.327 0.000 1.051 217 W CA -0.683 56.780 57.345 0.197 0.000 1.224 217 W CB 1.933 31.436 29.460 0.073 0.000 1.405 217 W HN 0.237 nan 8.180 nan 0.000 0.513 218 V N 3.645 123.926 119.914 0.612 0.000 2.841 218 V HA 0.358 4.487 4.120 0.016 0.000 0.310 218 V C -0.603 175.699 176.094 0.348 0.000 1.090 218 V CA -0.850 61.733 62.300 0.471 0.000 0.930 218 V CB 1.613 33.590 31.823 0.257 0.000 1.014 218 V HN 0.608 nan 8.190 nan 0.000 0.425 219 H N 3.241 122.350 119.070 0.065 0.000 2.764 219 H HA 0.120 4.685 4.556 0.015 0.000 0.341 219 H C 1.145 176.347 175.328 -0.210 0.000 1.072 219 H CA 1.189 56.956 56.048 -0.468 0.000 1.444 219 H CB 1.985 31.586 29.762 -0.269 0.000 1.458 219 H HN 0.905 nan 8.280 nan 0.000 0.572 220 T N 2.573 116.809 114.554 -0.529 0.000 2.822 220 T HA -0.210 4.149 4.350 0.016 0.000 0.270 220 T C 1.503 176.072 174.700 -0.219 0.000 1.064 220 T CA 2.037 63.916 62.100 -0.369 0.000 1.131 220 T CB -0.234 68.174 68.868 -0.767 0.000 0.858 220 T HN 0.675 nan 8.240 nan 0.000 0.483 221 D N 0.198 120.626 120.400 0.047 0.000 2.144 221 D HA -0.104 4.546 4.640 0.016 0.000 0.199 221 D C 1.913 178.361 176.300 0.246 0.000 0.984 221 D CA 1.143 55.235 54.000 0.155 0.000 0.834 221 D CB -0.079 40.847 40.800 0.211 0.000 0.955 221 D HN 0.333 nan 8.370 nan 0.000 0.465 222 D N -1.274 119.285 120.400 0.265 0.000 2.117 222 D HA -0.158 4.492 4.640 0.016 0.000 0.198 222 D C 1.767 178.298 176.300 0.385 0.000 0.982 222 D CA 0.800 55.018 54.000 0.362 0.000 0.828 222 D CB -0.395 40.627 40.800 0.371 0.000 0.967 222 D HN 0.499 nan 8.370 nan 0.000 0.464 223 H N -0.169 118.984 119.070 0.139 0.000 2.319 223 H HA -0.130 4.435 4.556 0.015 0.000 0.299 223 H C 2.062 177.417 175.328 0.046 0.000 1.092 223 H CA 1.379 57.448 56.048 0.034 0.000 1.302 223 H CB 0.143 29.906 29.762 0.001 0.000 1.373 223 H HN 0.122 nan 8.280 nan 0.000 0.497 224 C N 0.496 119.872 119.300 0.128 0.000 2.425 224 C HA -0.093 4.376 4.460 0.016 0.000 0.277 224 C C 2.849 177.915 174.990 0.126 0.000 1.280 224 C CA 1.082 60.217 59.018 0.195 0.000 1.744 224 C CB -1.029 26.969 27.740 0.430 0.000 1.989 224 C HN 0.595 nan 8.230 nan 0.000 0.491 225 R N 0.786 121.396 120.500 0.183 0.000 2.092 225 R HA -0.071 4.278 4.340 0.016 0.000 0.231 225 R C 2.289 178.591 176.300 0.003 0.000 1.119 225 R CA 1.708 57.877 56.100 0.116 0.000 0.970 225 R CB -0.582 29.912 30.300 0.323 0.000 0.864 225 R HN 0.561 nan 8.270 nan 0.000 0.440 226 G N 0.921 109.688 108.800 -0.056 0.000 2.418 226 G HA2 -0.220 3.750 3.960 0.016 0.000 0.217 226 G HA3 -0.220 3.750 3.960 0.016 0.000 0.217 226 G C 1.438 176.203 174.900 -0.225 0.000 1.158 226 G CA 0.798 45.693 45.100 -0.342 0.000 0.771 226 G HN 0.265 nan 8.290 nan 0.000 0.545 227 I N 1.351 121.823 120.570 -0.163 0.000 2.226 227 I HA -0.170 4.009 4.170 0.016 0.000 0.245 227 I C 3.287 179.312 176.117 -0.154 0.000 1.100 227 I CA 0.957 62.142 61.300 -0.191 0.000 1.374 227 I CB -0.217 37.619 38.000 -0.272 0.000 1.057 227 I HN 0.242 nan 8.210 nan 0.000 0.413 228 A N 0.905 123.637 122.820 -0.147 0.000 1.933 228 A HA -0.157 4.172 4.320 0.016 0.000 0.218 228 A C 2.301 179.786 177.584 -0.164 0.000 1.175 228 A CA 1.394 53.288 52.037 -0.238 0.000 0.628 228 A CB -0.789 17.639 19.000 -0.953 0.000 0.814 228 A HN 0.390 nan 8.150 nan 0.000 0.444 229 L N -0.761 120.373 121.223 -0.149 0.000 2.093 229 L HA -0.141 4.208 4.340 0.016 0.000 0.208 229 L C 2.499 179.261 176.870 -0.179 0.000 1.085 229 L CA 0.931 55.706 54.840 -0.110 0.000 0.755 229 L CB -0.489 41.536 42.059 -0.057 0.000 0.904 229 L HN 0.246 nan 8.230 nan 0.000 0.435 230 V N -0.109 119.650 119.914 -0.258 0.000 2.358 230 V HA -0.268 3.861 4.120 0.016 0.000 0.246 230 V C 2.354 178.323 176.094 -0.209 0.000 1.047 230 V CA 1.524 63.604 62.300 -0.366 0.000 1.035 230 V CB -0.311 31.278 31.823 -0.391 0.000 0.658 230 V HN 0.325 nan 8.190 nan 0.000 0.452 231 L N 0.906 122.042 121.223 -0.144 0.000 2.046 231 L HA -0.087 4.263 4.340 0.016 0.000 0.208 231 L C 2.325 179.165 176.870 -0.051 0.000 1.077 231 L CA 2.514 57.306 54.840 -0.080 0.000 0.747 231 L CB -0.778 41.260 42.059 -0.035 0.000 0.896 231 L HN 0.212 nan 8.230 nan 0.000 0.432 232 A N -1.418 121.370 122.820 -0.053 0.000 1.970 232 A HA 0.260 4.589 4.320 0.016 0.000 0.216 232 A C 1.951 179.515 177.584 -0.033 0.000 1.170 232 A CA 1.001 53.022 52.037 -0.026 0.000 0.645 232 A CB -0.682 18.312 19.000 -0.011 0.000 0.816 232 A HN 0.524 nan 8.150 nan 0.000 0.447 233 G N -1.212 107.547 108.800 -0.068 0.000 4.008 233 G HA2 0.444 4.414 3.960 0.016 0.000 0.278 233 G HA3 0.444 4.414 3.960 0.016 0.000 0.278 233 G C 0.615 175.472 174.900 -0.072 0.000 1.021 233 G CA 0.569 45.638 45.100 -0.053 0.000 0.833 233 G HN 0.675 nan 8.290 nan 0.000 0.454 234 G N 0.157 108.880 108.800 -0.127 0.000 2.611 234 G HA2 0.527 4.497 3.960 0.016 0.000 0.273 234 G HA3 0.527 4.497 3.960 0.016 0.000 0.273 234 G C -0.322 174.621 174.900 0.071 0.000 1.305 234 G CA -0.616 44.424 45.100 -0.099 0.000 1.010 234 G HN 0.288 nan 8.290 nan 0.000 0.509 235 R N -0.917 119.703 120.500 0.199 0.000 2.740 235 R HA 0.547 4.896 4.340 0.016 0.000 0.282 235 R C 0.054 176.376 176.300 0.037 0.000 0.969 235 R CA -0.665 55.497 56.100 0.103 0.000 0.918 235 R CB 1.964 32.324 30.300 0.101 0.000 1.175 235 R HN 0.679 nan 8.270 nan 0.000 0.464 236 A N 1.042 123.847 122.820 -0.024 0.000 2.567 236 A HA 0.320 4.650 4.320 0.016 0.000 0.240 236 A C 1.306 178.622 177.584 -0.447 0.000 1.053 236 A CA 1.213 53.153 52.037 -0.162 0.000 0.755 236 A CB -0.569 18.402 19.000 -0.047 0.000 0.978 236 A HN 0.998 nan 8.150 nan 0.000 0.507 237 G N 1.248 109.657 108.800 -0.653 0.000 2.212 237 G HA2 -0.218 3.751 3.960 0.016 0.000 0.266 237 G HA3 -0.218 3.751 3.960 0.016 0.000 0.266 237 G C 0.164 174.902 174.900 -0.271 0.000 0.978 237 G CA 0.563 45.256 45.100 -0.678 0.000 0.632 237 G HN 0.851 nan 8.290 nan 0.000 0.537 238 E N -0.026 120.054 120.200 -0.201 0.000 2.373 238 E HA 0.557 4.916 4.350 0.016 0.000 0.263 238 E C 0.604 177.020 176.600 -0.308 0.000 1.073 238 E CA -0.306 55.925 56.400 -0.281 0.000 0.894 238 E CB 1.146 30.597 29.700 -0.415 0.000 1.008 238 E HN 0.436 nan 8.360 nan 0.000 0.420 239 I N 2.113 122.441 120.570 -0.403 0.000 2.412 239 I HA 0.241 4.420 4.170 0.016 0.000 0.296 239 I C -0.793 175.046 176.117 -0.464 0.000 0.987 239 I CA -0.671 60.481 61.300 -0.246 0.000 1.180 239 I CB 0.739 38.674 38.000 -0.108 0.000 1.340 239 I HN 0.313 nan 8.210 nan 0.000 0.455 240 Y N 3.525 123.830 120.300 0.007 0.000 2.346 240 Y HA 0.388 4.950 4.550 0.021 0.000 0.332 240 Y C -0.171 175.804 175.900 0.125 0.000 0.985 240 Y CA -0.763 57.343 58.100 0.010 0.000 1.112 240 Y CB 1.074 39.528 38.460 -0.010 0.000 1.170 240 Y HN 0.484 nan 8.280 nan 0.000 0.447 241 H N 3.928 123.097 119.070 0.165 0.000 2.683 241 H HA 0.480 5.045 4.556 0.015 0.000 0.339 241 H C -0.644 174.735 175.328 0.086 0.000 1.081 241 H CA -0.345 55.779 56.048 0.126 0.000 1.432 241 H CB 1.241 31.087 29.762 0.141 0.000 1.462 241 H HN 0.502 nan 8.280 nan 0.000 0.557 242 I N 2.932 123.577 120.570 0.125 0.000 2.448 242 I HA 0.273 4.453 4.170 0.016 0.000 0.281 242 I C 0.529 176.678 176.117 0.053 0.000 1.027 242 I CA -0.321 60.960 61.300 -0.033 0.000 1.111 242 I CB 1.616 39.508 38.000 -0.179 0.000 1.236 242 I HN 0.623 nan 8.210 nan 0.000 0.452 243 G N 3.156 112.091 108.800 0.225 0.000 2.552 243 G HA2 0.666 4.635 3.960 0.016 0.000 0.324 243 G HA3 0.666 4.635 3.960 0.016 0.000 0.324 243 G C -0.197 174.859 174.900 0.259 0.000 1.217 243 G CA -0.807 44.407 45.100 0.190 0.000 0.989 243 G HN 0.654 nan 8.290 nan 0.000 0.490 244 G N -1.020 107.894 108.800 0.190 0.000 4.566 244 G HA2 0.507 4.476 3.960 0.016 0.000 0.307 244 G HA3 0.507 4.476 3.960 0.016 0.000 0.307 244 G C 1.066 176.076 174.900 0.184 0.000 1.383 244 G CA 0.758 45.995 45.100 0.229 0.000 0.910 244 G HN 1.368 nan 8.290 nan 0.000 0.538 245 G N 1.557 110.444 108.800 0.147 0.000 3.206 245 G HA2 -0.384 3.585 3.960 0.016 0.000 0.339 245 G HA3 -0.384 3.585 3.960 0.016 0.000 0.339 245 G C 1.048 175.992 174.900 0.074 0.000 1.543 245 G CA 1.284 46.444 45.100 0.101 0.000 1.623 245 G HN 1.096 nan 8.290 nan 0.000 0.965 246 L N 1.899 123.170 121.223 0.081 0.000 2.780 246 L HA 0.214 4.564 4.340 0.016 0.000 0.275 246 L C 0.587 177.462 176.870 0.009 0.000 1.153 246 L CA 0.630 55.477 54.840 0.011 0.000 0.993 246 L CB -0.181 41.826 42.059 -0.087 0.000 1.319 246 L HN 0.517 nan 8.230 nan 0.000 0.479 247 E N 5.479 125.674 120.200 -0.008 0.000 2.175 247 E HA 0.597 4.956 4.350 0.016 0.000 0.278 247 E C -1.421 175.181 176.600 0.003 0.000 0.969 247 E CA -0.634 55.768 56.400 0.003 0.000 0.796 247 E CB 0.782 30.468 29.700 -0.022 0.000 1.104 247 E HN 0.661 nan 8.360 nan 0.000 0.395 248 L N 2.774 124.035 121.223 0.063 0.000 2.434 248 L HA 0.391 4.740 4.340 0.016 0.000 0.260 248 L C 0.073 176.986 176.870 0.071 0.000 0.983 248 L CA -1.093 53.772 54.840 0.042 0.000 0.820 248 L CB 2.303 44.370 42.059 0.012 0.000 1.361 248 L HN 0.645 nan 8.230 nan 0.000 0.410 249 T N -2.907 111.671 114.554 0.040 0.000 2.899 249 T HA 0.146 4.506 4.350 0.016 0.000 0.295 249 T C 0.857 175.608 174.700 0.085 0.000 1.033 249 T CA -0.634 61.492 62.100 0.044 0.000 1.084 249 T CB 0.800 69.686 68.868 0.029 0.000 0.979 249 T HN 0.505 nan 8.240 nan 0.000 0.532 250 N N 0.648 119.405 118.700 0.094 0.000 2.289 250 N HA -0.099 4.650 4.740 0.016 0.000 0.184 250 N C 1.873 177.472 175.510 0.149 0.000 1.016 250 N CA 0.859 53.974 53.050 0.107 0.000 0.872 250 N CB -0.461 38.084 38.487 0.096 0.000 0.973 250 N HN 0.670 nan 8.380 nan 0.000 0.433 251 R N 1.137 121.744 120.500 0.178 0.000 2.075 251 R HA -0.049 4.300 4.340 0.016 0.000 0.232 251 R C 1.777 178.249 176.300 0.287 0.000 1.126 251 R CA 1.246 57.522 56.100 0.294 0.000 0.963 251 R CB 0.040 30.450 30.300 0.184 0.000 0.858 251 R HN 0.222 nan 8.270 nan 0.000 0.435 252 E N 0.174 120.466 120.200 0.153 0.000 2.058 252 E HA -0.227 4.133 4.350 0.016 0.000 0.194 252 E C 1.857 178.519 176.600 0.104 0.000 0.997 252 E CA 1.381 57.852 56.400 0.120 0.000 0.801 252 E CB -0.125 29.605 29.700 0.050 0.000 0.746 252 E HN 0.160 nan 8.360 nan 0.000 0.450 253 L N 0.756 122.007 121.223 0.048 0.000 2.046 253 L HA -0.174 4.176 4.340 0.016 0.000 0.208 253 L C 2.098 178.964 176.870 -0.006 0.000 1.077 253 L CA 1.956 56.772 54.840 -0.040 0.000 0.747 253 L CB -0.840 41.128 42.059 -0.150 0.000 0.896 253 L HN 0.083 nan 8.230 nan 0.000 0.432 254 T N -0.430 114.167 114.554 0.071 0.000 2.684 254 T HA -0.132 4.228 4.350 0.016 0.000 0.267 254 T C 1.729 176.399 174.700 -0.051 0.000 1.036 254 T CA 1.358 63.483 62.100 0.041 0.000 1.148 254 T CB -1.005 67.897 68.868 0.057 0.000 0.863 254 T HN 0.597 nan 8.240 nan 0.000 0.436 255 G N 1.257 110.153 108.800 0.160 0.000 2.440 255 G HA2 -0.181 3.788 3.960 0.016 0.000 0.218 255 G HA3 -0.181 3.788 3.960 0.016 0.000 0.218 255 G C 1.544 176.487 174.900 0.070 0.000 1.154 255 G CA 0.646 45.874 45.100 0.213 0.000 0.767 255 G HN 0.496 nan 8.290 nan 0.000 0.552 256 I N 0.319 120.922 120.570 0.056 0.000 2.179 256 I HA -0.145 4.034 4.170 0.016 0.000 0.242 256 I C 2.746 178.845 176.117 -0.031 0.000 1.088 256 I CA 0.706 62.022 61.300 0.027 0.000 1.357 256 I CB -0.206 37.828 38.000 0.056 0.000 1.051 256 I HN 0.146 nan 8.210 nan 0.000 0.409 257 L N 0.087 121.272 121.223 -0.062 0.000 2.017 257 L HA -0.234 4.115 4.340 0.016 0.000 0.208 257 L C 2.576 179.381 176.870 -0.110 0.000 1.073 257 L CA 1.389 56.172 54.840 -0.096 0.000 0.745 257 L CB -0.602 41.406 42.059 -0.085 0.000 0.894 257 L HN 0.267 nan 8.230 nan 0.000 0.432 258 L N -0.163 120.971 121.223 -0.148 0.000 2.012 258 L HA -0.288 4.061 4.340 0.016 0.000 0.210 258 L C 2.292 179.105 176.870 -0.094 0.000 1.073 258 L CA 1.787 56.522 54.840 -0.176 0.000 0.748 258 L CB -0.619 41.270 42.059 -0.284 0.000 0.891 258 L HN 0.310 nan 8.230 nan 0.000 0.431 259 D N -0.196 120.175 120.400 -0.050 0.000 2.116 259 D HA -0.225 4.424 4.640 0.016 0.000 0.193 259 D C 2.242 178.525 176.300 -0.028 0.000 0.998 259 D CA 1.700 55.690 54.000 -0.017 0.000 0.836 259 D CB 0.043 40.849 40.800 0.010 0.000 0.951 259 D HN 0.337 nan 8.370 nan 0.000 0.449 260 S N -0.501 115.176 115.700 -0.040 0.000 2.400 260 S HA -0.156 4.323 4.470 0.016 0.000 0.232 260 S C 1.854 176.430 174.600 -0.039 0.000 1.025 260 S CA 0.883 59.058 58.200 -0.041 0.000 0.993 260 S CB -0.485 62.679 63.200 -0.060 0.000 0.808 260 S HN 0.400 nan 8.310 nan 0.000 0.478 261 L N 0.839 122.030 121.223 -0.053 0.000 2.728 261 L HA 0.403 4.752 4.340 0.016 0.000 0.238 261 L C 1.469 178.314 176.870 -0.042 0.000 1.143 261 L CA 0.168 54.979 54.840 -0.048 0.000 0.937 261 L CB -0.083 41.937 42.059 -0.065 0.000 1.225 261 L HN 0.538 nan 8.230 nan 0.000 0.507 262 G N 0.801 109.578 108.800 -0.038 0.000 2.221 262 G HA2 -0.228 3.742 3.960 0.016 0.000 0.265 262 G HA3 -0.228 3.742 3.960 0.016 0.000 0.265 262 G C 0.216 175.092 174.900 -0.039 0.000 1.041 262 G CA 0.317 45.400 45.100 -0.028 0.000 0.807 262 G HN 0.507 nan 8.290 nan 0.000 0.502 263 A N -0.728 122.053 122.820 -0.064 0.000 2.312 263 A HA 0.934 5.263 4.320 0.016 0.000 0.310 263 A C 0.092 177.623 177.584 -0.088 0.000 1.139 263 A CA 0.271 52.258 52.037 -0.084 0.000 0.886 263 A CB 1.192 20.119 19.000 -0.123 0.000 1.350 263 A HN 1.024 nan 8.150 nan 0.000 0.479 264 D N -3.252 117.090 120.400 -0.097 0.000 2.614 264 D HA 0.374 5.023 4.640 0.016 0.000 0.264 264 D C -0.096 176.127 176.300 -0.129 0.000 1.092 264 D CA -0.628 53.339 54.000 -0.054 0.000 1.071 264 D CB 0.088 40.913 40.800 0.042 0.000 1.443 264 D HN 0.427 nan 8.370 nan 0.000 0.528 265 W N 0.079 121.361 121.300 -0.030 0.000 2.387 265 W HA -0.097 4.572 4.660 0.015 0.000 0.272 265 W C 2.486 178.982 176.519 -0.038 0.000 1.224 265 W CA 1.773 59.099 57.345 -0.032 0.000 1.210 265 W CB -0.422 29.027 29.460 -0.019 0.000 1.125 265 W HN 0.553 nan 8.180 nan 0.000 0.572 266 S N -1.506 114.262 115.700 0.113 0.000 2.469 266 S HA -0.156 4.323 4.470 0.016 0.000 0.238 266 S C 1.650 176.239 174.600 -0.018 0.000 0.998 266 S CA 1.542 59.776 58.200 0.056 0.000 0.957 266 S CB -0.615 62.607 63.200 0.037 0.000 0.764 266 S HN 0.097 nan 8.310 nan 0.000 0.514 267 S N 0.715 116.354 115.700 -0.100 0.000 2.562 267 S HA 0.238 4.717 4.470 0.016 0.000 0.221 267 S C 0.517 174.991 174.600 -0.209 0.000 0.975 267 S CA -0.013 58.091 58.200 -0.160 0.000 0.918 267 S CB -0.117 62.949 63.200 -0.223 0.000 0.772 267 S HN 0.424 nan 8.310 nan 0.000 0.531 268 V N 2.777 122.581 119.914 -0.184 0.000 2.686 268 V HA 0.435 4.564 4.120 0.016 0.000 0.295 268 V C 0.229 176.309 176.094 -0.022 0.000 1.057 268 V CA -0.448 61.752 62.300 -0.167 0.000 1.012 268 V CB 0.956 32.708 31.823 -0.118 0.000 1.006 268 V HN 0.187 nan 8.190 nan 0.000 0.477 269 R N 2.593 123.080 120.500 -0.022 0.000 2.538 269 R HA 0.346 4.695 4.340 0.016 0.000 0.292 269 R C -0.597 175.756 176.300 0.090 0.000 1.008 269 R CA -0.874 55.247 56.100 0.035 0.000 0.896 269 R CB 1.939 32.244 30.300 0.008 0.000 1.187 269 R HN 0.824 nan 8.270 nan 0.000 0.440 270 K N 2.519 122.985 120.400 0.111 0.000 2.339 270 K HA 0.302 4.631 4.320 0.016 0.000 0.286 270 K C -0.019 176.652 176.600 0.120 0.000 1.050 270 K CA -0.364 56.004 56.287 0.134 0.000 0.956 270 K CB 0.689 33.259 32.500 0.116 0.000 0.990 270 K HN 0.413 nan 8.250 nan 0.000 0.475 271 V N 0.555 120.563 119.914 0.157 0.000 3.074 271 V HA 0.761 4.891 4.120 0.016 0.000 0.314 271 V C -0.065 176.087 176.094 0.096 0.000 1.117 271 V CA -1.076 61.298 62.300 0.124 0.000 1.014 271 V CB 1.204 33.121 31.823 0.157 0.000 1.057 271 V HN 0.950 nan 8.190 nan 0.000 0.438 272 A N 1.134 123.971 122.820 0.028 0.000 2.555 272 A HA 0.261 4.591 4.320 0.016 0.000 0.233 272 A C 0.227 177.770 177.584 -0.068 0.000 1.060 272 A CA 0.513 52.542 52.037 -0.013 0.000 0.759 272 A CB -0.417 18.556 19.000 -0.046 0.000 0.995 272 A HN 1.071 nan 8.150 nan 0.000 0.506 273 D N 0.189 120.575 120.400 -0.024 0.000 2.362 273 D HA 0.177 4.827 4.640 0.016 0.000 0.242 273 D C 0.803 176.982 176.300 -0.200 0.000 1.132 273 D CA -0.104 53.887 54.000 -0.016 0.000 0.907 273 D CB 0.482 41.349 40.800 0.111 0.000 1.195 273 D HN 0.545 nan 8.370 nan 0.000 0.429 274 R N 2.227 122.525 120.500 -0.336 0.000 2.537 274 R HA 0.036 4.385 4.340 0.016 0.000 0.280 274 R C -0.150 176.071 176.300 -0.131 0.000 1.058 274 R CA -0.148 55.714 56.100 -0.397 0.000 1.057 274 R CB 0.412 30.389 30.300 -0.540 0.000 0.973 274 R HN 0.325 nan 8.270 nan 0.000 0.438 275 K N 2.442 122.769 120.400 -0.122 0.000 2.451 275 K HA 0.043 4.373 4.320 0.016 0.000 0.280 275 K C 0.756 177.355 176.600 -0.001 0.000 1.020 275 K CA 1.177 57.435 56.287 -0.048 0.000 1.008 275 K CB 0.588 33.054 32.500 -0.057 0.000 0.917 275 K HN 0.932 nan 8.250 nan 0.000 0.478 276 G N 2.159 110.982 108.800 0.039 0.000 2.187 276 G HA2 -0.357 3.613 3.960 0.016 0.000 0.261 276 G HA3 -0.357 3.613 3.960 0.016 0.000 0.261 276 G C -0.048 174.934 174.900 0.137 0.000 1.000 276 G CA 0.348 45.489 45.100 0.069 0.000 0.718 276 G HN 0.917 nan 8.290 nan 0.000 0.519 277 H N 1.144 120.228 119.070 0.022 0.000 3.192 277 H HA 0.125 4.690 4.556 0.015 0.000 0.295 277 H C -0.101 175.247 175.328 0.033 0.000 0.943 277 H CA -0.271 55.801 56.048 0.040 0.000 1.416 277 H CB 0.413 30.204 29.762 0.048 0.000 1.434 277 H HN 0.229 nan 8.280 nan 0.000 0.565 278 D N 6.028 126.572 120.400 0.239 0.000 2.383 278 D HA -0.046 4.604 4.640 0.016 0.000 0.252 278 D C 1.374 177.543 176.300 -0.218 0.000 1.166 278 D CA 0.012 54.044 54.000 0.053 0.000 0.879 278 D CB 1.273 42.168 40.800 0.158 0.000 1.164 278 D HN 0.576 nan 8.370 nan 0.000 0.462 279 L N 1.943 123.065 121.223 -0.168 0.000 2.109 279 L HA -0.051 4.298 4.340 0.016 0.000 0.207 279 L C 1.275 177.984 176.870 -0.269 0.000 1.086 279 L CA 0.978 55.678 54.840 -0.233 0.000 0.760 279 L CB 0.056 42.041 42.059 -0.123 0.000 0.910 279 L HN 0.337 nan 8.230 nan 0.000 0.437 280 R N -1.303 119.051 120.500 -0.244 0.000 2.594 280 R HA 0.331 4.680 4.340 0.016 0.000 0.265 280 R C -2.052 174.159 176.300 -0.148 0.000 1.070 280 R CA -0.604 55.343 56.100 -0.255 0.000 0.909 280 R CB 1.427 31.621 30.300 -0.176 0.000 1.243 280 R HN -0.257 nan 8.270 nan 0.000 0.455 281 Y N 0.786 121.024 120.300 -0.104 0.000 2.393 281 Y HA 0.677 5.237 4.550 0.016 0.000 0.341 281 Y C -0.294 175.447 175.900 -0.265 0.000 0.988 281 Y CA -1.118 56.914 58.100 -0.113 0.000 1.078 281 Y CB 2.632 41.153 38.460 0.101 0.000 1.203 281 Y HN 0.559 nan 8.280 nan 0.000 0.453 282 S N 3.828 119.343 115.700 -0.307 0.000 2.652 282 S HA 0.651 5.130 4.470 0.016 0.000 0.273 282 S C -1.716 172.800 174.600 -0.141 0.000 1.172 282 S CA -0.525 57.540 58.200 -0.225 0.000 1.009 282 S CB 0.247 63.264 63.200 -0.304 0.000 1.094 282 S HN 0.603 nan 8.310 nan 0.000 0.471 283 L N 3.448 124.688 121.223 0.028 0.000 2.334 283 L HA 0.584 4.934 4.340 0.016 0.000 0.276 283 L C -0.364 176.583 176.870 0.129 0.000 1.014 283 L CA -0.893 54.008 54.840 0.100 0.000 0.815 283 L CB 1.653 43.736 42.059 0.040 0.000 1.268 283 L HN 0.622 nan 8.230 nan 0.000 0.428 284 D N 1.770 122.310 120.400 0.233 0.000 2.274 284 D HA 0.220 4.869 4.640 0.016 0.000 0.239 284 D C 0.416 176.886 176.300 0.284 0.000 1.104 284 D CA -0.258 53.863 54.000 0.203 0.000 0.840 284 D CB 2.127 43.015 40.800 0.147 0.000 1.100 284 D HN 0.689 nan 8.370 nan 0.000 0.477 285 G N 2.302 111.232 108.800 0.215 0.000 3.707 285 G HA2 0.195 4.165 3.960 0.016 0.000 0.286 285 G HA3 0.195 4.165 3.960 0.016 0.000 0.286 285 G C 1.146 176.155 174.900 0.182 0.000 1.112 285 G CA 0.098 45.342 45.100 0.239 0.000 0.861 285 G HN 0.559 nan 8.290 nan 0.000 0.534 286 G N 0.961 109.836 108.800 0.125 0.000 2.432 286 G HA2 -0.193 3.776 3.960 0.016 0.000 0.219 286 G HA3 -0.193 3.776 3.960 0.016 0.000 0.219 286 G C 1.555 176.513 174.900 0.096 0.000 1.135 286 G CA 1.078 46.236 45.100 0.095 0.000 0.767 286 G HN 0.503 nan 8.290 nan 0.000 0.550 287 K N 0.119 120.567 120.400 0.081 0.000 1.991 287 K HA -0.028 4.301 4.320 0.016 0.000 0.212 287 K C 2.344 179.046 176.600 0.170 0.000 1.049 287 K CA 1.371 57.707 56.287 0.082 0.000 0.932 287 K CB -0.327 32.172 32.500 -0.001 0.000 0.717 287 K HN 0.311 nan 8.250 nan 0.000 0.441 288 I N 0.942 121.650 120.570 0.230 0.000 2.361 288 I HA -0.242 3.938 4.170 0.016 0.000 0.251 288 I C 2.367 178.612 176.117 0.213 0.000 1.133 288 I CA 1.366 62.820 61.300 0.257 0.000 1.413 288 I CB -0.079 38.064 38.000 0.239 0.000 1.073 288 I HN 0.417 nan 8.210 nan 0.000 0.424 289 E N 1.435 121.755 120.200 0.200 0.000 2.028 289 E HA -0.279 4.080 4.350 0.016 0.000 0.191 289 E C 2.393 179.058 176.600 0.107 0.000 0.988 289 E CA 1.276 57.766 56.400 0.151 0.000 0.799 289 E CB -0.149 29.622 29.700 0.117 0.000 0.755 289 E HN 0.529 nan 8.360 nan 0.000 0.447 290 R N 0.228 120.787 120.500 0.098 0.000 2.115 290 R HA -0.077 4.272 4.340 0.016 0.000 0.226 290 R C 1.705 178.053 176.300 0.080 0.000 1.100 290 R CA 1.564 57.709 56.100 0.075 0.000 0.980 290 R CB -0.238 30.097 30.300 0.058 0.000 0.875 290 R HN 0.203 nan 8.270 nan 0.000 0.445 291 E N 0.527 120.791 120.200 0.106 0.000 2.216 291 E HA 0.097 4.457 4.350 0.016 0.000 0.192 291 E C 1.582 178.232 176.600 0.083 0.000 0.973 291 E CA 0.586 57.050 56.400 0.107 0.000 0.851 291 E CB 0.349 30.153 29.700 0.173 0.000 0.804 291 E HN 0.325 nan 8.360 nan 0.000 0.477 292 L N -1.023 120.248 121.223 0.082 0.000 2.858 292 L HA 0.323 4.672 4.340 0.016 0.000 0.251 292 L C 1.014 177.928 176.870 0.074 0.000 1.149 292 L CA 0.186 55.051 54.840 0.042 0.000 0.955 292 L CB 1.008 43.045 42.059 -0.037 0.000 1.289 292 L HN 0.226 nan 8.230 nan 0.000 0.542 293 G N 0.345 109.201 108.800 0.094 0.000 2.136 293 G HA2 -0.365 3.604 3.960 0.016 0.000 0.242 293 G HA3 -0.365 3.604 3.960 0.016 0.000 0.242 293 G C -0.048 174.921 174.900 0.116 0.000 0.989 293 G CA 0.134 45.285 45.100 0.085 0.000 0.682 293 G HN 0.362 nan 8.290 nan 0.000 0.522 294 Y N 1.403 121.725 120.300 0.037 0.000 2.308 294 Y HA 0.734 5.290 4.550 0.011 0.000 0.329 294 Y C 0.499 176.437 175.900 0.065 0.000 1.111 294 Y CA -0.837 57.293 58.100 0.049 0.000 1.179 294 Y CB 0.847 39.337 38.460 0.049 0.000 1.201 294 Y HN 0.263 nan 8.280 nan 0.000 0.483 295 R N 5.886 125.831 120.500 -0.924 0.000 2.604 295 R HA 0.313 4.663 4.340 0.016 0.000 0.270 295 R C -2.974 172.767 176.300 -0.932 0.000 1.052 295 R CA -2.127 53.492 56.100 -0.800 0.000 0.902 295 R CB 1.920 32.054 30.300 -0.276 0.000 1.233 295 R HN 0.479 nan 8.270 nan 0.000 0.455 296 P HA 0.052 nan 4.420 nan 0.000 0.268 296 P C -0.545 176.698 177.300 -0.094 0.000 1.204 296 P CA 0.095 63.084 63.100 -0.185 0.000 0.768 296 P CB 0.825 32.567 31.700 0.071 0.000 0.842 297 Q N 0.539 120.326 119.800 -0.021 0.000 2.280 297 Q HA 0.157 4.506 4.340 0.016 0.000 0.228 297 Q C -0.103 175.916 176.000 0.033 0.000 0.857 297 Q CA 0.094 55.898 55.803 0.002 0.000 0.939 297 Q CB 0.737 29.473 28.738 -0.002 0.000 1.114 297 Q HN 0.242 nan 8.270 nan 0.000 0.514 298 V N 2.606 122.558 119.914 0.064 0.000 2.350 298 V HA 0.163 4.293 4.120 0.016 0.000 0.276 298 V C 0.233 176.418 176.094 0.152 0.000 1.028 298 V CA -0.620 61.715 62.300 0.058 0.000 0.860 298 V CB 1.220 33.027 31.823 -0.027 0.000 0.990 298 V HN 0.228 nan 8.190 nan 0.000 0.453 299 S N 4.540 120.318 115.700 0.130 0.000 2.564 299 S HA 0.210 4.690 4.470 0.016 0.000 0.278 299 S C 0.882 175.639 174.600 0.261 0.000 1.333 299 S CA -0.262 58.050 58.200 0.186 0.000 1.048 299 S CB 0.501 63.780 63.200 0.132 0.000 0.900 299 S HN 0.559 nan 8.310 nan 0.000 0.505 300 F N 3.134 123.183 119.950 0.164 0.000 2.091 300 F HA -0.127 4.408 4.527 0.015 0.000 0.299 300 F C 2.474 178.327 175.800 0.088 0.000 1.103 300 F CA 1.986 60.078 58.000 0.154 0.000 1.228 300 F CB -1.074 37.972 39.000 0.076 0.000 0.984 300 F HN 0.818 nan 8.300 nan 0.000 0.477 301 A N -0.196 122.680 122.820 0.094 0.000 1.908 301 A HA -0.228 4.102 4.320 0.016 0.000 0.218 301 A C 2.002 179.548 177.584 -0.064 0.000 1.181 301 A CA 2.178 54.199 52.037 -0.027 0.000 0.627 301 A CB -1.021 18.012 19.000 0.056 0.000 0.818 301 A HN 0.450 nan 8.150 nan 0.000 0.445 302 D N -0.599 119.803 120.400 0.003 0.000 2.091 302 D HA -0.022 4.628 4.640 0.016 0.000 0.199 302 D C 2.172 178.485 176.300 0.021 0.000 0.980 302 D CA 1.465 55.471 54.000 0.010 0.000 0.831 302 D CB -0.887 39.928 40.800 0.025 0.000 0.987 302 D HN 0.393 nan 8.370 nan 0.000 0.460 303 G N 0.962 109.809 108.800 0.079 0.000 2.440 303 G HA2 -0.237 3.732 3.960 0.016 0.000 0.218 303 G HA3 -0.237 3.732 3.960 0.016 0.000 0.218 303 G C 1.630 176.695 174.900 0.275 0.000 1.154 303 G CA 0.791 46.038 45.100 0.244 0.000 0.767 303 G HN 0.254 nan 8.290 nan 0.000 0.552 304 L N 1.158 122.318 121.223 -0.104 0.000 2.056 304 L HA 0.226 4.575 4.340 0.016 0.000 0.207 304 L C 3.091 179.896 176.870 -0.108 0.000 1.078 304 L CA 2.088 56.741 54.840 -0.312 0.000 0.749 304 L CB -0.633 40.830 42.059 -0.992 0.000 0.901 304 L HN 0.222 nan 8.230 nan 0.000 0.433 305 A N -0.122 122.644 122.820 -0.090 0.000 1.917 305 A HA -0.252 4.077 4.320 0.016 0.000 0.219 305 A C 2.411 180.020 177.584 0.043 0.000 1.182 305 A CA 2.037 54.060 52.037 -0.024 0.000 0.633 305 A CB -0.620 18.369 19.000 -0.018 0.000 0.819 305 A HN 0.533 nan 8.150 nan 0.000 0.448 306 R N -1.174 119.371 120.500 0.075 0.000 2.092 306 R HA -0.078 4.271 4.340 0.016 0.000 0.231 306 R C 2.260 178.673 176.300 0.188 0.000 1.119 306 R CA 1.698 57.870 56.100 0.119 0.000 0.970 306 R CB -0.794 29.572 30.300 0.111 0.000 0.864 306 R HN 0.544 nan 8.270 nan 0.000 0.440 307 T N 0.985 115.669 114.554 0.217 0.000 2.708 307 T HA -0.095 4.265 4.350 0.016 0.000 0.266 307 T C 2.056 176.970 174.700 0.357 0.000 1.037 307 T CA 1.330 63.602 62.100 0.287 0.000 1.146 307 T CB -0.184 68.878 68.868 0.324 0.000 0.865 307 T HN -0.014 nan 8.240 nan 0.000 0.435 308 V N 1.583 121.620 119.914 0.204 0.000 2.332 308 V HA -0.197 3.932 4.120 0.016 0.000 0.248 308 V C 2.605 178.812 176.094 0.189 0.000 1.055 308 V CA 1.928 64.330 62.300 0.170 0.000 1.038 308 V CB -0.629 31.218 31.823 0.040 0.000 0.651 308 V HN 0.381 nan 8.190 nan 0.000 0.450 309 R N -1.268 119.320 120.500 0.147 0.000 2.081 309 R HA -0.254 4.096 4.340 0.016 0.000 0.235 309 R C 2.155 178.525 176.300 0.115 0.000 1.131 309 R CA 2.218 58.383 56.100 0.108 0.000 0.960 309 R CB -0.451 29.902 30.300 0.089 0.000 0.856 309 R HN 0.622 nan 8.270 nan 0.000 0.436 310 W N 0.483 121.770 121.300 -0.022 0.000 2.335 310 W HA -0.255 4.415 4.660 0.017 0.000 0.311 310 W C 1.515 177.924 176.519 -0.182 0.000 1.213 310 W CA 1.836 59.089 57.345 -0.154 0.000 1.274 310 W CB -0.479 28.825 29.460 -0.261 0.000 1.148 310 W HN 0.109 nan 8.180 nan 0.000 0.498 311 Y N 0.240 120.684 120.300 0.240 0.000 2.181 311 Y HA -0.211 4.348 4.550 0.015 0.000 0.288 311 Y C 2.666 178.668 175.900 0.171 0.000 1.146 311 Y CA 2.251 60.451 58.100 0.168 0.000 1.164 311 Y CB -0.790 37.687 38.460 0.028 0.000 0.982 311 Y HN -0.132 nan 8.280 nan 0.000 0.515 312 R N 0.189 120.806 120.500 0.194 0.000 2.091 312 R HA -0.195 4.154 4.340 0.016 0.000 0.238 312 R C 1.691 178.013 176.300 0.037 0.000 1.136 312 R CA 1.837 58.020 56.100 0.138 0.000 0.959 312 R CB -0.362 29.981 30.300 0.072 0.000 0.856 312 R HN 0.487 nan 8.270 nan 0.000 0.437 313 E N -0.191 119.944 120.200 -0.108 0.000 2.478 313 E HA 0.030 4.390 4.350 0.016 0.000 0.194 313 E C 0.194 176.577 176.600 -0.363 0.000 1.045 313 E CA 0.132 56.402 56.400 -0.217 0.000 0.868 313 E CB 0.293 29.845 29.700 -0.247 0.000 0.885 313 E HN 0.265 nan 8.360 nan 0.000 0.505 314 N N 0.891 119.317 118.700 -0.456 0.000 2.599 314 N HA 0.076 4.826 4.740 0.016 0.000 0.309 314 N C 0.611 175.861 175.510 -0.433 0.000 1.743 314 N CA -0.029 52.664 53.050 -0.596 0.000 0.918 314 N CB 0.719 38.365 38.487 -1.402 0.000 1.339 314 N HN 0.062 nan 8.380 nan 0.000 0.493 315 R N 0.703 120.913 120.500 -0.484 0.000 2.105 315 R HA -0.098 4.252 4.340 0.016 0.000 0.239 315 R C 1.896 177.652 176.300 -0.908 0.000 1.135 315 R CA 1.890 57.312 56.100 -1.130 0.000 0.967 315 R CB -0.222 29.657 30.300 -0.702 0.000 0.861 315 R HN 0.227 nan 8.270 nan 0.000 0.442 316 G N -0.442 108.081 108.800 -0.461 0.000 2.448 316 G HA2 -0.297 3.673 3.960 0.016 0.000 0.219 316 G HA3 -0.297 3.673 3.960 0.016 0.000 0.219 316 G C 1.092 175.886 174.900 -0.176 0.000 1.127 316 G CA 0.604 45.535 45.100 -0.282 0.000 0.766 316 G HN 0.599 nan 8.290 nan 0.000 0.552 317 W N 0.837 121.939 121.300 -0.331 0.000 2.480 317 W HA 0.090 4.760 4.660 0.017 0.000 0.299 317 W C 2.425 178.938 176.519 -0.011 0.000 1.187 317 W CA 1.370 58.640 57.345 -0.126 0.000 1.347 317 W CB -0.266 29.150 29.460 -0.073 0.000 1.121 317 W HN 0.258 nan 8.180 nan 0.000 0.533 318 W N 0.712 122.135 121.300 0.205 0.000 2.576 318 W HA 0.098 4.767 4.660 0.015 0.000 0.270 318 W C 1.538 178.010 176.519 -0.078 0.000 1.255 318 W CA 0.924 58.295 57.345 0.043 0.000 1.314 318 W CB -1.308 28.388 29.460 0.393 0.000 1.101 318 W HN 0.084 nan 8.180 nan 0.000 0.595 319 E N 2.177 122.206 120.200 -0.285 0.000 2.070 319 E HA -0.217 4.142 4.350 0.016 0.000 0.197 319 E C -0.370 176.181 176.600 -0.083 0.000 1.004 319 E CA 2.525 58.786 56.400 -0.232 0.000 0.805 319 E CB -1.034 28.361 29.700 -0.507 0.000 0.744 319 E HN 0.043 nan 8.360 nan 0.000 0.451 320 P HA -0.135 nan 4.420 nan 0.000 0.222 320 P C 1.026 178.279 177.300 -0.079 0.000 1.147 320 P CA 1.066 64.100 63.100 -0.110 0.000 0.790 320 P CB -0.036 31.580 31.700 -0.140 0.000 0.780 321 L N -1.755 119.398 121.223 -0.117 0.000 2.341 321 L HA 0.011 4.361 4.340 0.016 0.000 0.214 321 L C 1.404 178.273 176.870 -0.002 0.000 1.115 321 L CA 0.758 55.530 54.840 -0.113 0.000 0.820 321 L CB -0.513 41.306 42.059 -0.401 0.000 0.944 321 L HN -0.002 nan 8.230 nan 0.000 0.452 322 K N 0.000 120.431 120.400 0.051 0.000 2.780 322 K HA 0.000 4.329 4.320 0.016 0.000 0.191 322 K CA 0.000 56.345 56.287 0.097 0.000 0.838 322 K CB 0.000 32.599 32.500 0.165 0.000 1.064 322 K HN 0.000 nan 8.250 nan 0.000 0.543