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 3dh3_1_D DATA FIRST_RESID 4 DATA SEQUENCE DSSVRLNKYI SESGICSRRE ADRYIEQGNV FLNGKRATIG DQVKPGDVVK DATA SEQUENCE VNGQLIEPRE AEDLVLIALN KPVGIVSTTE DGERDNIVDF VNHSKRVFPI DATA SEQUENCE GRLDKDSQGL IFLTNHGDLV NKILRAGNDH EKEYLVTVDK PITEEFIRGM DATA SEQUENCE SAGVPILGTV TKKCKVKKEA PFVFRITLVQ GLNRQIRRMC EHFGYEVKKL DATA SEQUENCE ERTRIMNVSL SGIPLGEWRD LTDDELIDLF KLIENSSSE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.309 176.300 0.015 0.000 2.045 4 D CA 0.000 54.009 54.000 0.015 0.000 0.868 4 D CB 0.000 40.813 40.800 0.021 0.000 0.688 5 S N -0.329 115.384 115.700 0.022 0.000 2.690 5 S HA 0.671 5.161 4.470 0.033 0.000 0.291 5 S C -0.131 174.481 174.600 0.021 0.000 1.138 5 S CA -0.595 57.618 58.200 0.023 0.000 1.013 5 S CB 1.691 64.910 63.200 0.032 0.000 1.053 5 S HN 0.496 nan 8.310 nan 0.000 0.539 6 S N 0.841 116.549 115.700 0.013 0.000 2.565 6 S HA 0.719 5.209 4.470 0.033 0.000 0.290 6 S C -0.877 173.735 174.600 0.020 0.000 1.150 6 S CA -0.524 57.676 58.200 -0.000 0.000 1.058 6 S CB 0.461 63.652 63.200 -0.014 0.000 1.032 6 S HN 0.470 nan 8.310 nan 0.000 0.510 7 V N 4.259 124.184 119.914 0.018 0.000 2.789 7 V HA 0.532 4.672 4.120 0.033 0.000 0.311 7 V C 0.306 176.426 176.094 0.043 0.000 1.073 7 V CA -1.092 61.245 62.300 0.060 0.000 0.921 7 V CB 1.775 33.688 31.823 0.150 0.000 1.009 7 V HN 1.014 nan 8.190 nan 0.000 0.426 8 R N 1.312 121.844 120.500 0.053 0.000 2.698 8 R HA 0.109 4.469 4.340 0.033 0.000 0.266 8 R C 1.054 177.400 176.300 0.076 0.000 1.026 8 R CA -0.287 55.839 56.100 0.043 0.000 1.102 8 R CB 0.391 30.714 30.300 0.038 0.000 0.978 8 R HN 0.683 nan 8.270 nan 0.000 0.436 9 L N 4.008 125.262 121.223 0.052 0.000 1.994 9 L HA -0.251 4.109 4.340 0.033 0.000 0.208 9 L C 1.766 178.718 176.870 0.137 0.000 1.071 9 L CA 2.230 57.119 54.840 0.082 0.000 0.745 9 L CB -0.929 41.152 42.059 0.036 0.000 0.892 9 L HN 0.890 nan 8.230 nan 0.000 0.431 10 N N 0.234 118.987 118.700 0.088 0.000 2.018 10 N HA -0.322 4.438 4.740 0.033 0.000 0.196 10 N C 1.811 177.373 175.510 0.088 0.000 1.043 10 N CA 2.245 55.344 53.050 0.081 0.000 0.856 10 N CB -0.931 37.582 38.487 0.044 0.000 1.042 10 N HN 0.498 nan 8.380 nan 0.000 0.423 11 K N -0.412 120.037 120.400 0.081 0.000 2.044 11 K HA -0.266 4.074 4.320 0.033 0.000 0.210 11 K C 2.281 178.936 176.600 0.091 0.000 1.049 11 K CA 1.332 57.662 56.287 0.072 0.000 0.927 11 K CB -0.539 32.004 32.500 0.071 0.000 0.713 11 K HN 0.317 nan 8.250 nan 0.000 0.443 12 Y N 1.447 121.759 120.300 0.020 0.000 2.128 12 Y HA -0.278 4.289 4.550 0.029 0.000 0.284 12 Y C 2.098 178.013 175.900 0.025 0.000 1.154 12 Y CA 1.971 60.082 58.100 0.018 0.000 1.149 12 Y CB -0.231 38.238 38.460 0.015 0.000 0.976 12 Y HN 0.222 nan 8.280 nan 0.000 0.505 13 I N -0.556 120.086 120.570 0.120 0.000 2.252 13 I HA -0.223 3.967 4.170 0.033 0.000 0.245 13 I C 2.306 178.410 176.117 -0.021 0.000 1.102 13 I CA 2.154 63.477 61.300 0.038 0.000 1.385 13 I CB -1.187 36.905 38.000 0.153 0.000 1.064 13 I HN 0.446 nan 8.210 nan 0.000 0.414 14 S N 1.171 116.883 115.700 0.020 0.000 2.353 14 S HA -0.257 4.233 4.470 0.033 0.000 0.222 14 S C 1.840 176.437 174.600 -0.005 0.000 1.035 14 S CA 1.841 60.056 58.200 0.025 0.000 1.025 14 S CB -0.493 62.725 63.200 0.030 0.000 0.902 14 S HN 0.626 nan 8.310 nan 0.000 0.440 15 E N 0.772 120.942 120.200 -0.050 0.000 2.396 15 E HA -0.097 4.273 4.350 0.033 0.000 0.200 15 E C 2.070 178.581 176.600 -0.147 0.000 1.023 15 E CA 0.998 57.347 56.400 -0.084 0.000 0.857 15 E CB -0.180 29.448 29.700 -0.120 0.000 0.775 15 E HN 0.772 nan 8.360 nan 0.000 0.525 16 S N -0.923 114.666 115.700 -0.186 0.000 2.489 16 S HA 0.035 4.525 4.470 0.033 0.000 0.228 16 S C 1.728 176.280 174.600 -0.080 0.000 0.995 16 S CA 0.631 58.724 58.200 -0.179 0.000 0.934 16 S CB 0.249 63.338 63.200 -0.185 0.000 0.771 16 S HN 0.375 nan 8.310 nan 0.000 0.522 17 G N 0.914 109.692 108.800 -0.037 0.000 2.195 17 G HA2 -0.233 3.747 3.960 0.033 0.000 0.246 17 G HA3 -0.233 3.747 3.960 0.033 0.000 0.246 17 G C 0.659 175.572 174.900 0.020 0.000 0.984 17 G CA 0.239 45.338 45.100 -0.001 0.000 0.633 17 G HN 0.432 nan 8.290 nan 0.000 0.525 18 I N 0.974 121.555 120.570 0.018 0.000 2.179 18 I HA 0.016 4.205 4.170 0.033 0.000 0.242 18 I C 1.907 178.073 176.117 0.083 0.000 1.088 18 I CA 2.317 63.643 61.300 0.043 0.000 1.357 18 I CB -1.097 36.925 38.000 0.036 0.000 1.051 18 I HN 0.921 nan 8.210 nan 0.000 0.409 19 C N -2.280 117.075 119.300 0.092 0.000 3.253 19 C HA 0.548 5.028 4.460 0.033 0.000 0.362 19 C C 0.417 175.454 174.990 0.079 0.000 1.487 19 C CA -0.563 58.517 59.018 0.103 0.000 1.179 19 C CB 0.832 28.669 27.740 0.162 0.000 1.660 19 C HN 0.426 nan 8.230 nan 0.000 0.438 20 S N 0.625 116.355 115.700 0.050 0.000 2.645 20 S HA 0.382 4.871 4.470 0.033 0.000 0.266 20 S C 1.034 175.634 174.600 -0.001 0.000 1.258 20 S CA 0.262 58.467 58.200 0.008 0.000 0.990 20 S CB 0.721 63.906 63.200 -0.025 0.000 0.967 20 S HN 1.148 nan 8.310 nan 0.000 0.556 21 R N 0.677 121.158 120.500 -0.032 0.000 2.073 21 R HA -0.047 4.312 4.340 0.033 0.000 0.234 21 R C 2.343 178.630 176.300 -0.022 0.000 1.134 21 R CA 1.447 57.536 56.100 -0.019 0.000 0.952 21 R CB -0.299 29.978 30.300 -0.038 0.000 0.850 21 R HN 0.768 nan 8.270 nan 0.000 0.433 22 R N 0.015 120.489 120.500 -0.044 0.000 2.148 22 R HA -0.072 4.288 4.340 0.033 0.000 0.223 22 R C 2.132 178.386 176.300 -0.076 0.000 1.088 22 R CA 1.292 57.360 56.100 -0.052 0.000 0.985 22 R CB -0.040 30.226 30.300 -0.056 0.000 0.880 22 R HN 0.402 nan 8.270 nan 0.000 0.451 23 E N 0.680 120.831 120.200 -0.082 0.000 2.047 23 E HA -0.170 4.200 4.350 0.033 0.000 0.191 23 E C 2.067 178.558 176.600 -0.182 0.000 0.987 23 E CA 1.117 57.417 56.400 -0.166 0.000 0.799 23 E CB -0.080 29.556 29.700 -0.107 0.000 0.752 23 E HN 0.339 nan 8.360 nan 0.000 0.449 24 A N 1.914 124.737 122.820 0.005 0.000 1.859 24 A HA -0.310 4.030 4.320 0.033 0.000 0.218 24 A C 1.811 179.435 177.584 0.066 0.000 1.209 24 A CA 2.277 54.389 52.037 0.126 0.000 0.639 24 A CB -0.870 18.194 19.000 0.107 0.000 0.835 24 A HN 0.174 nan 8.150 nan 0.000 0.450 25 D N -1.207 119.197 120.400 0.007 0.000 2.190 25 D HA -0.154 4.506 4.640 0.033 0.000 0.200 25 D C 2.036 178.318 176.300 -0.029 0.000 0.992 25 D CA 1.434 55.431 54.000 -0.005 0.000 0.854 25 D CB -0.261 40.528 40.800 -0.019 0.000 0.936 25 D HN 0.429 nan 8.370 nan 0.000 0.462 26 R N -0.573 119.868 120.500 -0.100 0.000 2.075 26 R HA -0.091 4.268 4.340 0.033 0.000 0.232 26 R C 2.212 178.456 176.300 -0.092 0.000 1.126 26 R CA 1.115 57.128 56.100 -0.144 0.000 0.963 26 R CB -0.535 29.608 30.300 -0.261 0.000 0.858 26 R HN 0.311 nan 8.270 nan 0.000 0.435 27 Y N -0.006 120.294 120.300 -0.000 0.000 2.089 27 Y HA -0.233 4.336 4.550 0.032 0.000 0.282 27 Y C 2.175 178.064 175.900 -0.018 0.000 1.139 27 Y CA 1.395 59.496 58.100 0.002 0.000 1.123 27 Y CB -0.264 38.205 38.460 0.015 0.000 0.980 27 Y HN -0.004 nan 8.280 nan 0.000 0.493 28 I N 0.297 120.958 120.570 0.151 0.000 2.113 28 I HA -0.414 3.775 4.170 0.033 0.000 0.242 28 I C 2.331 178.447 176.117 -0.001 0.000 1.057 28 I CA 1.785 63.105 61.300 0.034 0.000 1.314 28 I CB -0.503 37.506 38.000 0.015 0.000 1.022 28 I HN 0.335 nan 8.210 nan 0.000 0.408 29 E N 0.289 120.493 120.200 0.007 0.000 2.118 29 E HA -0.264 4.106 4.350 0.033 0.000 0.195 29 E C 1.781 178.384 176.600 0.004 0.000 0.992 29 E CA 1.142 57.538 56.400 -0.006 0.000 0.804 29 E CB -0.011 29.681 29.700 -0.013 0.000 0.741 29 E HN 0.571 nan 8.360 nan 0.000 0.458 30 Q N -0.736 119.083 119.800 0.032 0.000 2.282 30 Q HA 0.119 4.479 4.340 0.033 0.000 0.205 30 Q C 0.536 176.564 176.000 0.048 0.000 0.915 30 Q CA 0.289 56.121 55.803 0.048 0.000 0.949 30 Q CB 0.715 29.503 28.738 0.082 0.000 1.035 30 Q HN 0.333 nan 8.270 nan 0.000 0.484 31 G N 1.755 110.556 108.800 0.002 0.000 2.341 31 G HA2 -0.281 3.699 3.960 0.033 0.000 0.292 31 G HA3 -0.281 3.699 3.960 0.033 0.000 0.292 31 G C 0.336 175.223 174.900 -0.023 0.000 1.021 31 G CA 0.390 45.453 45.100 -0.061 0.000 0.905 31 G HN 0.388 nan 8.290 nan 0.000 0.508 32 N N -1.131 117.586 118.700 0.028 0.000 2.280 32 N HA 0.144 4.904 4.740 0.033 0.000 0.192 32 N C 0.495 176.067 175.510 0.103 0.000 1.109 32 N CA 0.527 53.648 53.050 0.117 0.000 0.855 32 N CB 0.994 39.542 38.487 0.103 0.000 0.974 32 N HN 0.366 nan 8.380 nan 0.000 0.482 33 V N 1.182 121.022 119.914 -0.124 0.000 2.555 33 V HA 0.493 4.633 4.120 0.033 0.000 0.302 33 V C -0.839 174.971 176.094 -0.474 0.000 1.038 33 V CA -0.686 61.551 62.300 -0.104 0.000 0.887 33 V CB 1.521 33.313 31.823 -0.051 0.000 0.991 33 V HN -0.117 nan 8.190 nan 0.000 0.434 34 F N 3.606 123.561 119.950 0.008 0.000 2.539 34 F HA 0.547 5.094 4.527 0.033 0.000 0.318 34 F C -0.235 175.563 175.800 -0.003 0.000 1.135 34 F CA -0.500 57.501 58.000 0.002 0.000 0.915 34 F CB 1.835 40.834 39.000 -0.002 0.000 1.176 34 F HN 0.229 nan 8.300 nan 0.000 0.440 35 L N 5.254 126.536 121.223 0.099 0.000 2.264 35 L HA 0.382 4.742 4.340 0.033 0.000 0.287 35 L C -0.370 176.542 176.870 0.071 0.000 1.039 35 L CA -0.403 54.465 54.840 0.046 0.000 0.829 35 L CB 0.389 42.440 42.059 -0.014 0.000 1.211 35 L HN 0.696 nan 8.230 nan 0.000 0.427 36 N N 4.052 122.790 118.700 0.063 0.000 2.705 36 N HA -0.219 4.541 4.740 0.033 0.000 0.255 36 N C 0.996 176.553 175.510 0.079 0.000 1.008 36 N CA 1.031 54.111 53.050 0.050 0.000 0.742 36 N CB -1.085 37.416 38.487 0.023 0.000 0.906 36 N HN 1.090 nan 8.380 nan 0.000 0.541 37 G N -1.754 107.121 108.800 0.125 0.000 2.257 37 G HA2 -0.408 3.571 3.960 0.033 0.000 0.267 37 G HA3 -0.408 3.571 3.960 0.033 0.000 0.267 37 G C 0.301 175.366 174.900 0.276 0.000 0.984 37 G CA 1.164 46.339 45.100 0.126 0.000 0.626 37 G HN 0.523 nan 8.290 nan 0.000 0.540 38 K N 0.731 121.273 120.400 0.237 0.000 2.249 38 K HA 0.474 4.814 4.320 0.033 0.000 0.280 38 K C 0.850 177.549 176.600 0.165 0.000 1.033 38 K CA -0.675 55.729 56.287 0.194 0.000 0.946 38 K CB 0.568 33.110 32.500 0.071 0.000 1.005 38 K HN 0.306 nan 8.250 nan 0.000 0.469 39 R N 2.738 123.248 120.500 0.017 0.000 2.446 39 R HA 0.121 4.481 4.340 0.033 0.000 0.325 39 R C -0.427 175.667 176.300 -0.344 0.000 0.997 39 R CA -0.042 55.726 56.100 -0.552 0.000 1.010 39 R CB 0.094 30.199 30.300 -0.326 0.000 0.946 39 R HN 0.741 nan 8.270 nan 0.000 0.422 40 A N 3.582 126.159 122.820 -0.405 0.000 2.366 40 A HA 0.317 4.657 4.320 0.033 0.000 0.250 40 A C -0.162 177.331 177.584 -0.152 0.000 1.099 40 A CA 0.104 52.022 52.037 -0.198 0.000 0.794 40 A CB 0.498 19.407 19.000 -0.151 0.000 1.056 40 A HN 0.843 nan 8.150 nan 0.000 0.499 41 T N -1.461 113.040 114.554 -0.089 0.000 2.916 41 T HA 0.504 4.874 4.350 0.033 0.000 0.305 41 T C -0.361 174.316 174.700 -0.038 0.000 1.119 41 T CA -0.682 61.381 62.100 -0.062 0.000 1.008 41 T CB 0.568 69.405 68.868 -0.051 0.000 1.129 41 T HN 0.470 nan 8.240 nan 0.000 0.480 42 I N 2.816 123.369 120.570 -0.028 0.000 3.252 42 I HA 0.190 4.380 4.170 0.033 0.000 0.331 42 I C 1.579 177.688 176.117 -0.015 0.000 1.237 42 I CA 2.560 63.850 61.300 -0.016 0.000 1.436 42 I CB -0.570 37.421 38.000 -0.015 0.000 1.338 42 I HN 1.230 nan 8.210 nan 0.000 0.512 43 G N 3.880 112.674 108.800 -0.009 0.000 2.436 43 G HA2 -0.208 3.771 3.960 0.033 0.000 0.204 43 G HA3 -0.208 3.771 3.960 0.033 0.000 0.204 43 G C -0.115 174.780 174.900 -0.009 0.000 1.026 43 G CA -0.128 44.967 45.100 -0.008 0.000 0.658 43 G HN 0.776 nan 8.290 nan 0.000 0.499 44 D N 2.204 122.594 120.400 -0.017 0.000 2.423 44 D HA 0.447 5.107 4.640 0.033 0.000 0.238 44 D C 0.530 176.816 176.300 -0.023 0.000 1.142 44 D CA 0.168 54.155 54.000 -0.022 0.000 0.884 44 D CB 0.463 41.245 40.800 -0.030 0.000 1.199 44 D HN 0.409 nan 8.370 nan 0.000 0.438 45 Q N 0.072 119.855 119.800 -0.028 0.000 2.256 45 Q HA 0.412 4.772 4.340 0.033 0.000 0.232 45 Q C -0.624 175.333 176.000 -0.072 0.000 0.965 45 Q CA -0.953 54.828 55.803 -0.035 0.000 0.908 45 Q CB 2.139 30.862 28.738 -0.026 0.000 1.209 45 Q HN 0.478 nan 8.270 nan 0.000 0.489 46 V N 1.452 121.299 119.914 -0.112 0.000 2.325 46 V HA 0.329 4.468 4.120 0.033 0.000 0.280 46 V C -0.774 175.211 176.094 -0.181 0.000 1.016 46 V CA -0.577 61.598 62.300 -0.209 0.000 0.818 46 V CB 0.749 32.304 31.823 -0.446 0.000 1.019 46 V HN 0.571 nan 8.190 nan 0.000 0.434 47 K N 6.745 127.073 120.400 -0.121 0.000 2.202 47 K HA 0.442 4.781 4.320 0.033 0.000 0.264 47 K C -1.716 174.834 176.600 -0.083 0.000 1.010 47 K CA -1.457 54.783 56.287 -0.078 0.000 0.940 47 K CB 1.071 33.542 32.500 -0.049 0.000 0.983 47 K HN 0.362 nan 8.250 nan 0.000 0.475 48 P HA -0.224 nan 4.420 nan 0.000 0.217 48 P C 1.093 178.375 177.300 -0.031 0.000 1.151 48 P CA 1.419 64.501 63.100 -0.030 0.000 0.849 48 P CB 0.091 31.787 31.700 -0.008 0.000 0.787 49 G N -0.185 108.598 108.800 -0.029 0.000 2.476 49 G HA2 -0.195 3.785 3.960 0.033 0.000 0.218 49 G HA3 -0.195 3.785 3.960 0.033 0.000 0.218 49 G C 0.504 175.385 174.900 -0.032 0.000 1.164 49 G CA 0.518 45.604 45.100 -0.023 0.000 0.768 49 G HN 0.216 nan 8.290 nan 0.000 0.560 50 D N -0.518 119.848 120.400 -0.057 0.000 2.461 50 D HA 0.143 4.803 4.640 0.033 0.000 0.231 50 D C 0.008 176.272 176.300 -0.060 0.000 1.208 50 D CA 0.379 54.338 54.000 -0.069 0.000 0.879 50 D CB 1.811 42.543 40.800 -0.114 0.000 1.220 50 D HN 0.071 nan 8.370 nan 0.000 0.480 51 V N 1.375 121.268 119.914 -0.034 0.000 2.483 51 V HA 0.356 4.496 4.120 0.033 0.000 0.297 51 V C -0.907 175.202 176.094 0.024 0.000 1.027 51 V CA -0.517 61.784 62.300 0.002 0.000 0.855 51 V CB 1.785 33.619 31.823 0.018 0.000 0.995 51 V HN 0.241 nan 8.190 nan 0.000 0.424 52 V N 7.521 127.469 119.914 0.057 0.000 2.417 52 V HA 0.618 4.758 4.120 0.033 0.000 0.291 52 V C -0.193 175.975 176.094 0.124 0.000 1.024 52 V CA -0.697 61.660 62.300 0.096 0.000 0.861 52 V CB 1.917 33.822 31.823 0.137 0.000 0.985 52 V HN 0.882 nan 8.190 nan 0.000 0.436 53 K N 3.952 124.435 120.400 0.139 0.000 2.507 53 K HA 0.666 5.006 4.320 0.033 0.000 0.252 53 K C -1.531 175.157 176.600 0.147 0.000 0.943 53 K CA -0.675 55.684 56.287 0.120 0.000 0.808 53 K CB 2.645 35.199 32.500 0.091 0.000 1.142 53 K HN 0.416 nan 8.250 nan 0.000 0.426 54 V N 2.428 122.378 119.914 0.060 0.000 2.398 54 V HA 0.164 4.304 4.120 0.033 0.000 0.286 54 V C 0.211 176.272 176.094 -0.055 0.000 1.026 54 V CA -0.996 61.294 62.300 -0.016 0.000 0.868 54 V CB 0.825 32.568 31.823 -0.134 0.000 0.982 54 V HN 0.881 nan 8.190 nan 0.000 0.443 55 N N 4.288 122.973 118.700 -0.026 0.000 2.678 55 N HA -0.264 4.495 4.740 0.033 0.000 0.268 55 N C 1.280 176.775 175.510 -0.024 0.000 1.010 55 N CA 0.531 53.567 53.050 -0.023 0.000 0.784 55 N CB -0.689 37.746 38.487 -0.085 0.000 0.905 55 N HN 1.351 nan 8.380 nan 0.000 0.552 56 G N -0.117 108.672 108.800 -0.017 0.000 2.609 56 G HA2 -0.452 3.528 3.960 0.033 0.000 0.235 56 G HA3 -0.452 3.528 3.960 0.033 0.000 0.235 56 G C 0.063 174.947 174.900 -0.026 0.000 1.177 56 G CA 0.650 45.724 45.100 -0.043 0.000 0.707 56 G HN 0.636 nan 8.290 nan 0.000 0.513 57 Q N 1.303 121.090 119.800 -0.021 0.000 2.281 57 Q HA 0.519 4.879 4.340 0.033 0.000 0.267 57 Q C 0.664 176.667 176.000 0.005 0.000 1.053 57 Q CA -0.534 55.261 55.803 -0.013 0.000 0.905 57 Q CB 0.501 29.227 28.738 -0.020 0.000 1.195 57 Q HN 0.661 nan 8.270 nan 0.000 0.398 58 L N 6.094 127.324 121.223 0.012 0.000 2.485 58 L HA 0.242 4.602 4.340 0.033 0.000 0.275 58 L C -0.462 176.431 176.870 0.039 0.000 1.207 58 L CA -0.134 54.727 54.840 0.034 0.000 0.855 58 L CB 0.417 42.492 42.059 0.028 0.000 1.114 58 L HN 0.753 nan 8.230 nan 0.000 0.485 59 I N 1.218 121.833 120.570 0.074 0.000 2.509 59 I HA 0.560 4.750 4.170 0.033 0.000 0.293 59 I C -0.869 175.308 176.117 0.101 0.000 1.020 59 I CA -0.687 60.651 61.300 0.063 0.000 1.088 59 I CB 2.023 40.058 38.000 0.059 0.000 1.267 59 I HN 0.621 nan 8.210 nan 0.000 0.430 60 E N 6.040 126.256 120.200 0.027 0.000 2.222 60 E HA 0.552 4.922 4.350 0.033 0.000 0.267 60 E C -2.411 174.155 176.600 -0.058 0.000 0.963 60 E CA -1.897 54.529 56.400 0.043 0.000 0.837 60 E CB 1.458 31.171 29.700 0.021 0.000 1.183 60 E HN 0.543 nan 8.360 nan 0.000 0.403 61 P HA 0.087 nan 4.420 nan 0.000 0.274 61 P C -0.880 176.371 177.300 -0.082 0.000 1.237 61 P CA -0.231 62.845 63.100 -0.040 0.000 0.793 61 P CB 0.676 32.472 31.700 0.159 0.000 0.977 62 R N 1.202 121.631 120.500 -0.118 0.000 2.539 62 R HA 0.140 4.500 4.340 0.033 0.000 0.275 62 R C 0.233 176.491 176.300 -0.069 0.000 1.077 62 R CA -0.332 55.705 56.100 -0.105 0.000 1.097 62 R CB 0.425 30.641 30.300 -0.140 0.000 1.018 62 R HN 0.424 nan 8.270 nan 0.000 0.483 63 E N 2.291 122.457 120.200 -0.058 0.000 2.266 63 E HA 0.126 4.496 4.350 0.033 0.000 0.277 63 E C 0.584 177.153 176.600 -0.051 0.000 1.018 63 E CA 0.004 56.379 56.400 -0.042 0.000 0.840 63 E CB 1.583 31.266 29.700 -0.028 0.000 1.082 63 E HN 0.780 nan 8.360 nan 0.000 0.395 64 A N 2.989 125.782 122.820 -0.045 0.000 1.958 64 A HA -0.254 4.086 4.320 0.033 0.000 0.221 64 A C 1.501 179.062 177.584 -0.038 0.000 1.178 64 A CA 1.785 53.793 52.037 -0.048 0.000 0.642 64 A CB -0.297 18.673 19.000 -0.051 0.000 0.816 64 A HN 0.509 nan 8.150 nan 0.000 0.453 65 E N 0.057 120.239 120.200 -0.029 0.000 2.502 65 E HA 0.005 4.375 4.350 0.033 0.000 0.194 65 E C 0.780 177.375 176.600 -0.009 0.000 1.062 65 E CA 0.474 56.864 56.400 -0.016 0.000 0.867 65 E CB -0.002 29.691 29.700 -0.012 0.000 0.888 65 E HN 0.496 nan 8.360 nan 0.000 0.510 66 D N 0.115 120.503 120.400 -0.020 0.000 2.347 66 D HA -0.023 4.637 4.640 0.033 0.000 0.213 66 D C 0.393 176.680 176.300 -0.021 0.000 0.985 66 D CA 0.003 53.990 54.000 -0.021 0.000 0.879 66 D CB 0.008 40.784 40.800 -0.041 0.000 0.919 66 D HN 0.155 nan 8.370 nan 0.000 0.526 67 L N 1.406 122.626 121.223 -0.006 0.000 2.615 67 L HA -0.051 4.309 4.340 0.033 0.000 0.284 67 L C -0.607 176.263 176.870 -0.000 0.000 1.237 67 L CA 0.402 55.258 54.840 0.027 0.000 0.905 67 L CB 0.579 42.697 42.059 0.099 0.000 1.149 67 L HN -0.291 nan 8.230 nan 0.000 0.499 68 V N 6.603 126.484 119.914 -0.055 0.000 2.540 68 V HA 0.555 4.695 4.120 0.033 0.000 0.302 68 V C -0.689 175.316 176.094 -0.147 0.000 1.035 68 V CA -0.590 61.633 62.300 -0.128 0.000 0.873 68 V CB 1.483 33.120 31.823 -0.310 0.000 0.992 68 V HN 0.676 nan 8.190 nan 0.000 0.428 69 L N 7.356 128.514 121.223 -0.108 0.000 2.595 69 L HA 0.618 4.977 4.340 0.033 0.000 0.259 69 L C -0.717 176.104 176.870 -0.082 0.000 1.033 69 L CA 0.006 54.762 54.840 -0.140 0.000 0.901 69 L CB 1.230 43.199 42.059 -0.150 0.000 1.151 69 L HN 0.714 nan 8.230 nan 0.000 0.453 70 I N 0.832 121.366 120.570 -0.060 0.000 2.693 70 I HA 1.014 5.204 4.170 0.033 0.000 0.303 70 I C -0.347 175.887 176.117 0.196 0.000 1.025 70 I CA -0.767 60.586 61.300 0.089 0.000 1.086 70 I CB 2.265 40.282 38.000 0.030 0.000 1.268 70 I HN 0.577 nan 8.210 nan 0.000 0.440 71 A N 5.498 128.501 122.820 0.305 0.000 2.318 71 A HA 0.764 5.103 4.320 0.033 0.000 0.324 71 A C -1.079 176.681 177.584 0.293 0.000 1.170 71 A CA -0.548 51.699 52.037 0.351 0.000 0.810 71 A CB 1.330 20.552 19.000 0.370 0.000 1.198 71 A HN 0.773 nan 8.150 nan 0.000 0.484 72 L N 2.176 123.524 121.223 0.207 0.000 2.346 72 L HA 0.558 4.918 4.340 0.033 0.000 0.276 72 L C -0.459 176.486 176.870 0.124 0.000 1.006 72 L CA -0.474 54.502 54.840 0.226 0.000 0.817 72 L CB 1.749 43.923 42.059 0.192 0.000 1.272 72 L HN 0.628 nan 8.230 nan 0.000 0.421 73 N N 4.197 122.982 118.700 0.143 0.000 2.555 73 N HA 0.097 4.857 4.740 0.033 0.000 0.244 73 N C -0.779 174.766 175.510 0.058 0.000 1.114 73 N CA -0.051 53.045 53.050 0.077 0.000 0.963 73 N CB 0.226 38.761 38.487 0.080 0.000 1.276 73 N HN 0.640 nan 8.380 nan 0.000 0.510 74 K N 4.980 125.375 120.400 -0.008 0.000 2.349 74 K HA 0.242 4.582 4.320 0.033 0.000 0.288 74 K C -2.447 174.094 176.600 -0.098 0.000 1.058 74 K CA -1.178 55.047 56.287 -0.104 0.000 0.953 74 K CB 0.738 33.163 32.500 -0.125 0.000 0.997 74 K HN 0.336 nan 8.250 nan 0.000 0.477 75 P HA 0.036 nan 4.420 nan 0.000 0.279 75 P C -0.123 177.121 177.300 -0.093 0.000 1.252 75 P CA -0.554 62.501 63.100 -0.074 0.000 0.811 75 P CB 0.817 32.499 31.700 -0.029 0.000 1.035 76 V N 1.081 120.966 119.914 -0.048 0.000 3.061 76 V HA 0.193 4.333 4.120 0.033 0.000 0.306 76 V C 1.884 177.947 176.094 -0.052 0.000 1.118 76 V CA 2.356 64.630 62.300 -0.044 0.000 1.231 76 V CB -0.426 31.384 31.823 -0.022 0.000 0.956 76 V HN 1.103 nan 8.190 nan 0.000 0.499 77 G N 3.791 112.562 108.800 -0.050 0.000 2.279 77 G HA2 -0.201 3.779 3.960 0.033 0.000 0.223 77 G HA3 -0.201 3.779 3.960 0.033 0.000 0.223 77 G C -0.142 174.722 174.900 -0.059 0.000 1.015 77 G CA -0.014 45.063 45.100 -0.037 0.000 0.621 77 G HN 0.542 nan 8.290 nan 0.000 0.506 78 I N 1.958 122.451 120.570 -0.128 0.000 2.441 78 I HA 0.492 4.681 4.170 0.033 0.000 0.287 78 I C 0.785 176.836 176.117 -0.110 0.000 1.049 78 I CA -0.764 60.434 61.300 -0.170 0.000 1.381 78 I CB 1.587 39.337 38.000 -0.417 0.000 1.409 78 I HN 0.028 nan 8.210 nan 0.000 0.523 79 V N 5.546 125.421 119.914 -0.064 0.000 2.481 79 V HA 0.242 4.382 4.120 0.033 0.000 0.286 79 V C 0.547 176.622 176.094 -0.032 0.000 1.042 79 V CA -0.612 61.665 62.300 -0.038 0.000 0.928 79 V CB 1.492 33.305 31.823 -0.016 0.000 0.986 79 V HN 0.774 nan 8.190 nan 0.000 0.462 80 S N 3.041 118.725 115.700 -0.027 0.000 3.811 80 S HA 0.190 4.680 4.470 0.033 0.000 0.205 80 S C 0.281 174.883 174.600 0.003 0.000 1.445 80 S CA 0.015 58.206 58.200 -0.015 0.000 1.097 80 S CB -0.289 62.903 63.200 -0.014 0.000 1.350 80 S HN 0.874 nan 8.310 nan 0.000 0.471 81 T N 0.421 114.980 114.554 0.009 0.000 2.906 81 T HA 0.410 4.779 4.350 0.033 0.000 0.295 81 T C 1.065 175.784 174.700 0.031 0.000 1.061 81 T CA -0.559 61.551 62.100 0.017 0.000 1.000 81 T CB 1.510 70.384 68.868 0.010 0.000 1.103 81 T HN 0.257 nan 8.240 nan 0.000 0.486 82 T N -0.097 114.477 114.554 0.034 0.000 3.060 82 T HA 0.216 4.586 4.350 0.033 0.000 0.249 82 T C 0.692 175.414 174.700 0.036 0.000 1.079 82 T CA -0.215 61.914 62.100 0.047 0.000 1.013 82 T CB -0.207 68.697 68.868 0.059 0.000 0.975 82 T HN 0.771 nan 8.240 nan 0.000 0.518 83 E N 1.676 121.891 120.200 0.024 0.000 2.366 83 E HA 0.118 4.488 4.350 0.033 0.000 0.266 83 E C -0.314 176.301 176.600 0.024 0.000 1.051 83 E CA -0.580 55.831 56.400 0.019 0.000 0.884 83 E CB 0.807 30.512 29.700 0.009 0.000 1.006 83 E HN -0.038 nan 8.360 nan 0.000 0.417 84 D N 3.274 123.688 120.400 0.023 0.000 2.123 84 D HA -0.095 4.565 4.640 0.033 0.000 0.200 84 D C 1.904 178.218 176.300 0.024 0.000 0.976 84 D CA 1.493 55.508 54.000 0.026 0.000 0.831 84 D CB -0.785 40.029 40.800 0.024 0.000 0.974 84 D HN 0.794 nan 8.370 nan 0.000 0.469 85 G N 0.940 109.751 108.800 0.017 0.000 2.624 85 G HA2 -0.302 3.677 3.960 0.033 0.000 0.221 85 G HA3 -0.302 3.677 3.960 0.033 0.000 0.221 85 G C 0.855 175.766 174.900 0.019 0.000 1.169 85 G CA 0.813 45.922 45.100 0.015 0.000 0.771 85 G HN 0.260 nan 8.290 nan 0.000 0.598 86 E N 1.042 121.254 120.200 0.020 0.000 2.220 86 E HA 0.168 4.538 4.350 0.033 0.000 0.272 86 E C 1.940 178.560 176.600 0.032 0.000 1.099 86 E CA -0.313 56.100 56.400 0.022 0.000 0.907 86 E CB 0.420 30.131 29.700 0.019 0.000 1.022 86 E HN 0.521 nan 8.360 nan 0.000 0.428 87 R N 3.380 123.900 120.500 0.033 0.000 2.120 87 R HA -0.089 4.270 4.340 0.033 0.000 0.234 87 R C -0.126 176.211 176.300 0.062 0.000 1.123 87 R CA 1.266 57.392 56.100 0.044 0.000 0.975 87 R CB 0.012 30.336 30.300 0.039 0.000 0.866 87 R HN 0.350 nan 8.270 nan 0.000 0.446 88 D N 1.854 122.287 120.400 0.056 0.000 2.561 88 D HA 0.032 4.692 4.640 0.033 0.000 0.232 88 D C -0.535 175.800 176.300 0.059 0.000 1.198 88 D CA -0.170 53.873 54.000 0.072 0.000 0.826 88 D CB -0.121 40.707 40.800 0.046 0.000 0.992 88 D HN 0.420 nan 8.370 nan 0.000 0.490 89 N N -0.135 118.604 118.700 0.065 0.000 2.479 89 N HA -0.026 4.734 4.740 0.033 0.000 0.257 89 N C 1.097 176.654 175.510 0.078 0.000 1.232 89 N CA -0.369 52.713 53.050 0.052 0.000 0.920 89 N CB 1.405 39.922 38.487 0.050 0.000 1.105 89 N HN -0.013 nan 8.380 nan 0.000 0.444 90 I N 1.780 122.376 120.570 0.042 0.000 2.493 90 I HA -0.203 3.987 4.170 0.033 0.000 0.254 90 I C 1.106 177.287 176.117 0.106 0.000 1.160 90 I CA 0.802 62.128 61.300 0.042 0.000 1.445 90 I CB 0.122 38.115 38.000 -0.012 0.000 1.086 90 I HN 0.550 nan 8.210 nan 0.000 0.433 91 V N 0.962 120.923 119.914 0.080 0.000 2.323 91 V HA -0.254 3.886 4.120 0.033 0.000 0.244 91 V C 2.033 178.180 176.094 0.088 0.000 1.041 91 V CA 2.068 64.404 62.300 0.060 0.000 1.025 91 V CB -0.653 31.200 31.823 0.050 0.000 0.656 91 V HN 0.412 nan 8.190 nan 0.000 0.451 92 D N -0.630 119.835 120.400 0.108 0.000 2.178 92 D HA -0.166 4.494 4.640 0.033 0.000 0.201 92 D C 1.862 178.247 176.300 0.142 0.000 0.980 92 D CA 1.139 55.203 54.000 0.106 0.000 0.842 92 D CB -0.233 40.623 40.800 0.093 0.000 0.948 92 D HN 0.447 nan 8.370 nan 0.000 0.472 93 F N 1.509 121.485 119.950 0.044 0.000 2.102 93 F HA -0.226 4.321 4.527 0.033 0.000 0.298 93 F C 2.253 178.121 175.800 0.112 0.000 1.105 93 F CA 1.476 59.518 58.000 0.069 0.000 1.239 93 F CB -0.244 38.792 39.000 0.060 0.000 0.991 93 F HN -0.084 nan 8.300 nan 0.000 0.474 94 V N -0.945 119.143 119.914 0.290 0.000 2.667 94 V HA -0.119 4.021 4.120 0.033 0.000 0.252 94 V C 1.280 177.468 176.094 0.156 0.000 1.065 94 V CA 1.469 63.858 62.300 0.148 0.000 1.083 94 V CB -1.392 30.256 31.823 -0.293 0.000 0.692 94 V HN 0.706 nan 8.190 nan 0.000 0.468 95 N N 0.653 119.411 118.700 0.097 0.000 2.705 95 N HA -0.285 4.475 4.740 0.033 0.000 0.255 95 N C 0.141 175.722 175.510 0.118 0.000 1.008 95 N CA 0.408 53.514 53.050 0.093 0.000 0.742 95 N CB -1.384 37.146 38.487 0.073 0.000 0.906 95 N HN 0.899 nan 8.380 nan 0.000 0.541 96 H N 0.402 119.450 119.070 -0.036 0.000 2.690 96 H HA 0.082 4.659 4.556 0.035 0.000 0.365 96 H C 1.484 176.814 175.328 0.003 0.000 1.142 96 H CA 1.141 57.162 56.048 -0.045 0.000 1.417 96 H CB 1.222 30.849 29.762 -0.226 0.000 1.446 96 H HN 0.467 nan 8.280 nan 0.000 0.599 97 S N 3.333 118.974 115.700 -0.097 0.000 2.383 97 S HA -0.010 4.479 4.470 0.033 0.000 0.227 97 S C 0.690 175.380 174.600 0.150 0.000 1.026 97 S CA 0.608 58.819 58.200 0.018 0.000 0.981 97 S CB 0.320 63.485 63.200 -0.059 0.000 0.818 97 S HN 0.457 nan 8.310 nan 0.000 0.472 98 K N 1.366 121.996 120.400 0.384 0.000 2.087 98 K HA 0.328 4.668 4.320 0.033 0.000 0.255 98 K C -0.105 176.529 176.600 0.058 0.000 0.988 98 K CA -0.735 55.659 56.287 0.179 0.000 0.915 98 K CB 1.036 33.600 32.500 0.108 0.000 1.043 98 K HN 0.170 nan 8.250 nan 0.000 0.457 99 R N 1.606 122.107 120.500 0.002 0.000 2.421 99 R HA 0.086 4.446 4.340 0.033 0.000 0.305 99 R C -0.426 175.790 176.300 -0.138 0.000 1.039 99 R CA -0.136 55.952 56.100 -0.020 0.000 1.003 99 R CB 0.022 30.340 30.300 0.031 0.000 0.959 99 R HN 0.447 nan 8.270 nan 0.000 0.427 100 V N 2.199 122.005 119.914 -0.180 0.000 3.007 100 V HA 0.785 4.924 4.120 0.033 0.000 0.311 100 V C -1.063 174.896 176.094 -0.225 0.000 1.120 100 V CA -1.192 60.867 62.300 -0.403 0.000 0.980 100 V CB 1.764 33.291 31.823 -0.494 0.000 1.033 100 V HN 0.677 nan 8.190 nan 0.000 0.429 101 F N 0.522 120.430 119.950 -0.070 0.000 2.588 101 F HA 1.019 5.563 4.527 0.029 0.000 0.314 101 F C -2.925 172.854 175.800 -0.037 0.000 1.069 101 F CA -3.124 54.850 58.000 -0.043 0.000 0.931 101 F CB 1.592 40.578 39.000 -0.025 0.000 1.260 101 F HN 0.399 nan 8.300 nan 0.000 0.465 102 P HA 0.298 nan 4.420 nan 0.000 0.280 102 P C -0.469 176.948 177.300 0.195 0.000 1.244 102 P CA -0.048 63.131 63.100 0.132 0.000 0.784 102 P CB 1.499 33.242 31.700 0.072 0.000 0.913 103 I N 2.509 123.179 120.570 0.166 0.000 2.363 103 I HA 0.332 4.522 4.170 0.033 0.000 0.292 103 I C 1.351 177.520 176.117 0.086 0.000 1.075 103 I CA 0.505 61.897 61.300 0.153 0.000 1.333 103 I CB -0.560 37.547 38.000 0.179 0.000 1.415 103 I HN 0.660 nan 8.210 nan 0.000 0.502 104 G N 6.564 115.402 108.800 0.064 0.000 2.782 104 G HA2 -0.215 3.765 3.960 0.033 0.000 0.228 104 G HA3 -0.215 3.765 3.960 0.033 0.000 0.228 104 G C -0.521 174.396 174.900 0.027 0.000 1.372 104 G CA -0.774 44.348 45.100 0.037 0.000 0.862 104 G HN 0.709 nan 8.290 nan 0.000 0.547 105 R N -0.995 119.514 120.500 0.016 0.000 2.515 105 R HA 0.512 4.872 4.340 0.033 0.000 0.291 105 R C -0.315 175.986 176.300 0.001 0.000 1.046 105 R CA -0.862 55.241 56.100 0.006 0.000 0.914 105 R CB 1.628 31.929 30.300 0.002 0.000 1.191 105 R HN 0.466 nan 8.270 nan 0.000 0.435 106 L N 2.394 123.613 121.223 -0.007 0.000 2.375 106 L HA 0.273 4.632 4.340 0.033 0.000 0.271 106 L C 0.159 177.015 176.870 -0.023 0.000 1.107 106 L CA -0.707 54.128 54.840 -0.009 0.000 0.806 106 L CB 0.861 42.914 42.059 -0.010 0.000 1.146 106 L HN 0.456 nan 8.230 nan 0.000 0.447 107 D N 1.600 121.984 120.400 -0.028 0.000 2.400 107 D HA -0.045 4.615 4.640 0.033 0.000 0.238 107 D C 0.781 177.060 176.300 -0.035 0.000 1.157 107 D CA 0.037 54.019 54.000 -0.030 0.000 0.889 107 D CB 0.882 41.662 40.800 -0.033 0.000 1.199 107 D HN 0.418 nan 8.370 nan 0.000 0.436 108 K N 0.778 121.159 120.400 -0.032 0.000 2.044 108 K HA -0.212 4.128 4.320 0.033 0.000 0.210 108 K C 0.928 177.506 176.600 -0.036 0.000 1.049 108 K CA 1.809 58.073 56.287 -0.037 0.000 0.927 108 K CB 0.047 32.532 32.500 -0.026 0.000 0.713 108 K HN 0.430 nan 8.250 nan 0.000 0.443 109 D N -0.360 120.024 120.400 -0.027 0.000 2.347 109 D HA -0.021 4.639 4.640 0.033 0.000 0.215 109 D C 0.387 176.672 176.300 -0.025 0.000 0.976 109 D CA 0.181 54.167 54.000 -0.023 0.000 0.884 109 D CB 0.094 40.884 40.800 -0.016 0.000 0.915 109 D HN -0.069 nan 8.370 nan 0.000 0.526 110 S N -0.394 115.289 115.700 -0.028 0.000 2.681 110 S HA 0.551 5.041 4.470 0.033 0.000 0.270 110 S C 0.004 174.590 174.600 -0.024 0.000 1.209 110 S CA -0.782 57.404 58.200 -0.024 0.000 0.988 110 S CB 1.130 64.314 63.200 -0.027 0.000 1.006 110 S HN 0.425 nan 8.310 nan 0.000 0.558 111 Q N -1.160 118.635 119.800 -0.009 0.000 2.575 111 Q HA 0.740 5.100 4.340 0.033 0.000 0.290 111 Q C -0.395 175.607 176.000 0.002 0.000 0.963 111 Q CA -1.035 54.759 55.803 -0.015 0.000 0.783 111 Q CB 1.186 29.915 28.738 -0.016 0.000 1.467 111 Q HN 0.995 nan 8.270 nan 0.000 0.402 112 G N -0.032 108.761 108.800 -0.011 0.000 2.265 112 G HA2 0.133 4.112 3.960 0.033 0.000 0.246 112 G HA3 0.133 4.112 3.960 0.033 0.000 0.246 112 G C -1.831 173.046 174.900 -0.038 0.000 1.299 112 G CA -0.592 44.498 45.100 -0.016 0.000 1.117 112 G HN 0.817 nan 8.290 nan 0.000 0.485 113 L N 0.861 122.038 121.223 -0.076 0.000 2.416 113 L HA 0.831 5.191 4.340 0.033 0.000 0.272 113 L C 0.198 176.952 176.870 -0.193 0.000 1.161 113 L CA 0.067 54.830 54.840 -0.129 0.000 0.845 113 L CB 0.738 42.684 42.059 -0.189 0.000 1.119 113 L HN 0.893 nan 8.230 nan 0.000 0.464 114 I N 3.993 124.444 120.570 -0.199 0.000 2.743 114 I HA 0.355 4.544 4.170 0.033 0.000 0.292 114 I C -1.307 174.727 176.117 -0.139 0.000 1.343 114 I CA -0.498 60.664 61.300 -0.229 0.000 1.038 114 I CB 1.342 39.286 38.000 -0.093 0.000 1.311 114 I HN 0.498 nan 8.210 nan 0.000 0.426 115 F N 6.447 126.381 119.950 -0.027 0.000 2.371 115 F HA 0.556 5.102 4.527 0.030 0.000 0.329 115 F C -0.437 175.320 175.800 -0.070 0.000 1.107 115 F CA -0.766 57.205 58.000 -0.049 0.000 1.137 115 F CB 1.260 40.219 39.000 -0.067 0.000 1.214 115 F HN 0.153 nan 8.300 nan 0.000 0.536 116 L N 1.347 122.626 121.223 0.093 0.000 2.354 116 L HA 0.708 5.067 4.340 0.033 0.000 0.264 116 L C -0.101 176.644 176.870 -0.208 0.000 1.008 116 L CA -0.319 54.472 54.840 -0.081 0.000 0.819 116 L CB 2.324 44.278 42.059 -0.177 0.000 1.339 116 L HN 0.623 nan 8.230 nan 0.000 0.420 117 T N -0.715 113.602 114.554 -0.395 0.000 2.792 117 T HA 0.368 4.738 4.350 0.033 0.000 0.303 117 T C -0.537 173.555 174.700 -1.015 0.000 1.310 117 T CA -0.484 61.311 62.100 -0.509 0.000 1.007 117 T CB 1.162 69.862 68.868 -0.280 0.000 1.335 117 T HN 0.743 nan 8.240 nan 0.000 0.504 118 N N 0.434 118.748 118.700 -0.643 0.000 2.177 118 N HA 0.096 4.855 4.740 0.033 0.000 0.218 118 N C -0.150 175.293 175.510 -0.113 0.000 1.182 118 N CA -0.192 52.529 53.050 -0.549 0.000 0.882 118 N CB -0.240 38.070 38.487 -0.295 0.000 1.052 118 N HN 0.741 nan 8.380 nan 0.000 0.519 119 H N -0.499 118.490 119.070 -0.136 0.000 2.691 119 H HA 0.434 5.008 4.556 0.030 0.000 0.281 119 H C 0.873 176.327 175.328 0.209 0.000 1.121 119 H CA -0.604 55.482 56.048 0.063 0.000 1.254 119 H CB 0.616 30.400 29.762 0.037 0.000 1.390 119 H HN 0.226 nan 8.280 nan 0.000 0.491 120 G N 3.325 112.480 108.800 0.593 0.000 2.776 120 G HA2 -0.169 3.811 3.960 0.033 0.000 0.209 120 G HA3 -0.169 3.811 3.960 0.033 0.000 0.209 120 G C 0.837 175.881 174.900 0.241 0.000 1.145 120 G CA 0.222 45.586 45.100 0.439 0.000 0.791 120 G HN 0.667 nan 8.290 nan 0.000 0.530 121 D N 0.385 120.967 120.400 0.303 0.000 2.271 121 D HA 0.007 4.667 4.640 0.033 0.000 0.206 121 D C 2.467 178.754 176.300 -0.021 0.000 0.967 121 D CA 0.200 54.283 54.000 0.138 0.000 0.867 121 D CB 0.260 41.199 40.800 0.232 0.000 0.960 121 D HN 0.354 nan 8.370 nan 0.000 0.509 122 L N 0.731 121.871 121.223 -0.139 0.000 2.156 122 L HA -0.086 4.274 4.340 0.033 0.000 0.208 122 L C 2.551 179.372 176.870 -0.081 0.000 1.095 122 L CA 0.326 55.042 54.840 -0.207 0.000 0.770 122 L CB -0.614 41.240 42.059 -0.340 0.000 0.914 122 L HN -0.128 nan 8.230 nan 0.000 0.439 123 V N 0.589 120.512 119.914 0.016 0.000 2.219 123 V HA -0.342 3.798 4.120 0.033 0.000 0.248 123 V C 2.248 178.354 176.094 0.020 0.000 1.053 123 V CA 2.259 64.591 62.300 0.053 0.000 1.009 123 V CB -0.663 31.204 31.823 0.075 0.000 0.636 123 V HN 0.539 nan 8.190 nan 0.000 0.445 124 N N -0.412 118.296 118.700 0.012 0.000 2.396 124 N HA -0.102 4.658 4.740 0.033 0.000 0.180 124 N C 1.796 177.317 175.510 0.018 0.000 1.028 124 N CA 0.888 53.947 53.050 0.014 0.000 0.893 124 N CB -0.106 38.388 38.487 0.012 0.000 0.967 124 N HN 0.564 nan 8.380 nan 0.000 0.440 125 K N 0.606 121.003 120.400 -0.005 0.000 2.103 125 K HA 0.062 4.402 4.320 0.033 0.000 0.204 125 K C 1.918 178.511 176.600 -0.011 0.000 1.052 125 K CA 0.660 56.946 56.287 -0.002 0.000 0.945 125 K CB 0.164 32.633 32.500 -0.051 0.000 0.722 125 K HN 0.168 nan 8.250 nan 0.000 0.443 126 I N 0.420 120.945 120.570 -0.075 0.000 2.584 126 I HA -0.182 4.008 4.170 0.033 0.000 0.255 126 I C 1.691 177.831 176.117 0.038 0.000 1.145 126 I CA 0.521 61.753 61.300 -0.113 0.000 1.462 126 I CB 0.063 38.016 38.000 -0.078 0.000 1.102 126 I HN 0.035 nan 8.210 nan 0.000 0.433 127 L N 0.349 121.600 121.223 0.048 0.000 2.127 127 L HA 0.086 4.446 4.340 0.033 0.000 0.203 127 L C 1.196 178.108 176.870 0.070 0.000 1.080 127 L CA 1.046 55.921 54.840 0.059 0.000 0.768 127 L CB -0.659 41.425 42.059 0.042 0.000 0.924 127 L HN 0.034 nan 8.230 nan 0.000 0.444 128 R N -0.124 120.417 120.500 0.068 0.000 2.484 128 R HA 0.063 4.423 4.340 0.033 0.000 0.293 128 R C 1.441 177.776 176.300 0.058 0.000 1.023 128 R CA 0.404 56.536 56.100 0.054 0.000 1.037 128 R CB 0.433 30.760 30.300 0.045 0.000 0.951 128 R HN 0.199 nan 8.270 nan 0.000 0.418 129 A N 3.918 126.760 122.820 0.036 0.000 1.948 129 A HA -0.176 4.164 4.320 0.033 0.000 0.220 129 A C 2.237 179.823 177.584 0.004 0.000 1.177 129 A CA 1.951 54.001 52.037 0.022 0.000 0.636 129 A CB -0.879 18.129 19.000 0.013 0.000 0.815 129 A HN 0.944 nan 8.150 nan 0.000 0.449 130 G N -0.034 108.770 108.800 0.006 0.000 2.475 130 G HA2 -0.298 3.681 3.960 0.033 0.000 0.220 130 G HA3 -0.298 3.681 3.960 0.033 0.000 0.220 130 G C 1.213 176.099 174.900 -0.025 0.000 1.125 130 G CA 1.111 46.208 45.100 -0.006 0.000 0.755 130 G HN 0.587 nan 8.290 nan 0.000 0.565 131 N N 0.655 119.350 118.700 -0.009 0.000 2.461 131 N HA 0.015 4.775 4.740 0.033 0.000 0.188 131 N C 0.332 175.641 175.510 -0.335 0.000 1.134 131 N CA 0.665 53.681 53.050 -0.057 0.000 0.878 131 N CB 0.001 38.588 38.487 0.168 0.000 0.972 131 N HN 0.357 nan 8.380 nan 0.000 0.456 132 D N 0.659 120.941 120.400 -0.197 0.000 2.735 132 D HA -0.213 4.446 4.640 0.033 0.000 0.235 132 D C -1.104 174.987 176.300 -0.349 0.000 1.175 132 D CA 0.903 54.774 54.000 -0.215 0.000 0.683 132 D CB -1.389 39.301 40.800 -0.184 0.000 1.008 132 D HN 0.456 nan 8.370 nan 0.000 0.416 133 H N 0.492 119.566 119.070 0.005 0.000 2.466 133 H HA 0.395 4.963 4.556 0.020 0.000 0.338 133 H C 0.038 175.367 175.328 0.002 0.000 1.091 133 H CA -0.904 55.146 56.048 0.004 0.000 1.207 133 H CB 1.066 30.832 29.762 0.007 0.000 1.466 133 H HN 0.225 nan 8.280 nan 0.000 0.493 134 E N 3.873 124.138 120.200 0.108 0.000 2.249 134 E HA 0.273 4.642 4.350 0.033 0.000 0.280 134 E C -0.682 175.915 176.600 -0.005 0.000 1.016 134 E CA -1.192 55.233 56.400 0.041 0.000 0.830 134 E CB 1.300 31.010 29.700 0.017 0.000 1.081 134 E HN 0.361 nan 8.360 nan 0.000 0.395 135 K N 2.651 123.019 120.400 -0.053 0.000 2.397 135 K HA 0.387 4.727 4.320 0.033 0.000 0.253 135 K C -1.029 175.328 176.600 -0.405 0.000 0.932 135 K CA -0.693 55.457 56.287 -0.229 0.000 0.795 135 K CB 2.245 34.611 32.500 -0.223 0.000 1.159 135 K HN 0.724 nan 8.250 nan 0.000 0.424 136 E N 2.727 122.612 120.200 -0.525 0.000 2.183 136 E HA 0.401 4.771 4.350 0.033 0.000 0.271 136 E C -1.434 174.819 176.600 -0.578 0.000 0.919 136 E CA -0.682 55.485 56.400 -0.388 0.000 0.781 136 E CB 0.953 30.546 29.700 -0.179 0.000 1.140 136 E HN 0.527 nan 8.360 nan 0.000 0.402 137 Y N 2.602 122.888 120.300 -0.022 0.000 2.462 137 Y HA 0.428 4.997 4.550 0.031 0.000 0.346 137 Y C -0.723 175.125 175.900 -0.086 0.000 0.976 137 Y CA -1.201 56.868 58.100 -0.051 0.000 1.044 137 Y CB 1.485 39.916 38.460 -0.047 0.000 1.230 137 Y HN 0.392 nan 8.280 nan 0.000 0.455 138 L N 3.635 124.886 121.223 0.046 0.000 2.298 138 L HA 0.640 5.000 4.340 0.033 0.000 0.284 138 L C -0.992 175.786 176.870 -0.154 0.000 1.013 138 L CA -0.865 53.936 54.840 -0.065 0.000 0.824 138 L CB 1.289 43.328 42.059 -0.033 0.000 1.221 138 L HN 0.457 nan 8.230 nan 0.000 0.418 139 V N 3.121 122.799 119.914 -0.393 0.000 2.540 139 V HA 0.625 4.765 4.120 0.033 0.000 0.302 139 V C 0.005 175.882 176.094 -0.361 0.000 1.035 139 V CA -0.608 61.398 62.300 -0.491 0.000 0.873 139 V CB 2.127 33.336 31.823 -1.023 0.000 0.992 139 V HN 0.768 nan 8.190 nan 0.000 0.428 140 T N 4.289 118.765 114.554 -0.130 0.000 2.823 140 T HA 0.706 5.076 4.350 0.033 0.000 0.279 140 T C -0.211 174.542 174.700 0.087 0.000 0.998 140 T CA -0.483 61.622 62.100 0.009 0.000 0.994 140 T CB 1.713 70.593 68.868 0.019 0.000 0.960 140 T HN 0.735 nan 8.240 nan 0.000 0.448 141 V N 0.234 120.273 119.914 0.208 0.000 3.113 141 V HA 0.597 4.736 4.120 0.033 0.000 0.316 141 V C 0.758 176.971 176.094 0.198 0.000 1.125 141 V CA -0.955 61.507 62.300 0.269 0.000 1.026 141 V CB 1.831 33.932 31.823 0.464 0.000 1.080 141 V HN 0.764 nan 8.190 nan 0.000 0.444 142 D N 1.141 121.626 120.400 0.143 0.000 2.084 142 D HA -0.071 4.589 4.640 0.033 0.000 0.199 142 D C 0.688 177.024 176.300 0.060 0.000 0.981 142 D CA 1.118 55.119 54.000 0.002 0.000 0.841 142 D CB -0.189 40.597 40.800 -0.022 0.000 0.997 142 D HN 0.687 nan 8.370 nan 0.000 0.454 143 K N 0.938 121.388 120.400 0.083 0.000 2.120 143 K HA 0.338 4.678 4.320 0.033 0.000 0.245 143 K C -2.408 174.466 176.600 0.457 0.000 1.024 143 K CA -1.600 54.738 56.287 0.085 0.000 0.906 143 K CB 0.332 32.514 32.500 -0.530 0.000 1.051 143 K HN 0.098 nan 8.250 nan 0.000 0.491 144 P HA 0.148 nan 4.420 nan 0.000 0.279 144 P C -0.526 176.840 177.300 0.110 0.000 1.239 144 P CA -0.135 62.875 63.100 -0.150 0.000 0.789 144 P CB 0.376 31.899 31.700 -0.296 0.000 0.933 145 I N 2.473 123.071 120.570 0.048 0.000 2.505 145 I HA 0.059 4.249 4.170 0.033 0.000 0.287 145 I C 1.440 177.595 176.117 0.063 0.000 1.104 145 I CA 0.249 61.597 61.300 0.081 0.000 1.387 145 I CB 0.049 38.117 38.000 0.114 0.000 1.404 145 I HN 0.398 nan 8.210 nan 0.000 0.528 146 T N 1.325 115.944 114.554 0.109 0.000 2.862 146 T HA 0.295 4.665 4.350 0.033 0.000 0.276 146 T C 0.823 175.554 174.700 0.052 0.000 0.974 146 T CA -0.597 61.547 62.100 0.072 0.000 0.966 146 T CB 1.583 70.502 68.868 0.084 0.000 1.072 146 T HN 0.592 nan 8.240 nan 0.000 0.538 147 E N -0.105 120.096 120.200 0.002 0.000 2.060 147 E HA -0.053 4.317 4.350 0.033 0.000 0.189 147 E C 1.998 178.551 176.600 -0.078 0.000 0.974 147 E CA 0.861 57.233 56.400 -0.046 0.000 0.808 147 E CB -0.172 29.502 29.700 -0.043 0.000 0.768 147 E HN 0.916 nan 8.360 nan 0.000 0.453 148 E N 0.886 121.059 120.200 -0.045 0.000 2.217 148 E HA -0.309 4.061 4.350 0.033 0.000 0.219 148 E C 1.642 178.139 176.600 -0.171 0.000 1.070 148 E CA 1.939 58.301 56.400 -0.063 0.000 0.889 148 E CB -0.393 29.304 29.700 -0.005 0.000 0.768 148 E HN 0.273 nan 8.360 nan 0.000 0.465 149 F N 0.501 120.239 119.950 -0.353 0.000 2.053 149 F HA 0.002 4.550 4.527 0.034 0.000 0.292 149 F C 2.183 177.614 175.800 -0.614 0.000 1.125 149 F CA 1.710 59.337 58.000 -0.621 0.000 1.193 149 F CB -0.574 38.103 39.000 -0.538 0.000 0.996 149 F HN 0.064 nan 8.300 nan 0.000 0.470 150 I N 0.656 120.902 120.570 -0.539 0.000 2.194 150 I HA -0.370 3.820 4.170 0.033 0.000 0.246 150 I C 2.654 178.487 176.117 -0.473 0.000 1.093 150 I CA 2.029 62.963 61.300 -0.609 0.000 1.355 150 I CB -0.738 37.078 38.000 -0.307 0.000 1.046 150 I HN 0.255 nan 8.210 nan 0.000 0.413 151 R N 1.270 121.573 120.500 -0.328 0.000 2.070 151 R HA -0.135 4.225 4.340 0.033 0.000 0.232 151 R C 2.392 178.544 176.300 -0.247 0.000 1.138 151 R CA 1.971 57.935 56.100 -0.228 0.000 0.936 151 R CB -0.849 29.362 30.300 -0.149 0.000 0.839 151 R HN 0.310 nan 8.270 nan 0.000 0.429 152 G N 0.470 109.079 108.800 -0.319 0.000 2.448 152 G HA2 -0.288 3.692 3.960 0.033 0.000 0.219 152 G HA3 -0.288 3.692 3.960 0.033 0.000 0.219 152 G C 1.403 176.240 174.900 -0.106 0.000 1.127 152 G CA 0.883 45.858 45.100 -0.208 0.000 0.766 152 G HN 0.379 nan 8.290 nan 0.000 0.552 153 M N 0.311 119.668 119.600 -0.405 0.000 2.156 153 M HA 0.080 4.580 4.480 0.033 0.000 0.264 153 M C 2.692 178.891 176.300 -0.168 0.000 1.067 153 M CA 1.430 56.599 55.300 -0.219 0.000 1.131 153 M CB -0.002 32.197 32.600 -0.669 0.000 1.368 153 M HN 0.201 nan 8.290 nan 0.000 0.416 154 S N -0.181 115.382 115.700 -0.229 0.000 2.442 154 S HA -0.022 4.468 4.470 0.033 0.000 0.236 154 S C 1.462 176.014 174.600 -0.080 0.000 1.007 154 S CA 1.190 59.305 58.200 -0.142 0.000 0.965 154 S CB -0.303 62.808 63.200 -0.149 0.000 0.773 154 S HN 0.556 nan 8.310 nan 0.000 0.504 155 A N 0.209 122.989 122.820 -0.066 0.000 2.462 155 A HA 0.584 4.924 4.320 0.033 0.000 0.261 155 A C 0.946 178.523 177.584 -0.011 0.000 1.323 155 A CA 0.297 52.315 52.037 -0.032 0.000 0.913 155 A CB -1.049 17.937 19.000 -0.023 0.000 1.028 155 A HN 1.213 nan 8.150 nan 0.000 0.511 156 G N -0.795 107.995 108.800 -0.016 0.000 3.277 156 G HA2 0.160 4.140 3.960 0.033 0.000 0.684 156 G HA3 0.160 4.140 3.960 0.033 0.000 0.684 156 G C -0.396 174.487 174.900 -0.029 0.000 0.923 156 G CA 0.026 45.113 45.100 -0.023 0.000 0.779 156 G HN 1.785 nan 8.290 nan 0.000 0.508 157 V N 3.798 123.668 119.914 -0.074 0.000 2.769 157 V HA 0.970 5.109 4.120 0.033 0.000 0.312 157 V C -2.254 173.683 176.094 -0.261 0.000 1.061 157 V CA -2.105 60.075 62.300 -0.199 0.000 0.931 157 V CB 2.655 34.321 31.823 -0.261 0.000 1.010 157 V HN 0.775 nan 8.190 nan 0.000 0.433 158 P HA 0.342 nan 4.420 nan 0.000 0.283 158 P C 0.265 177.420 177.300 -0.240 0.000 1.412 158 P CA -0.189 62.764 63.100 -0.245 0.000 0.912 158 P CB 0.715 32.295 31.700 -0.200 0.000 1.132 159 I N 1.933 122.411 120.570 -0.154 0.000 5.513 159 I HA 0.255 4.445 4.170 0.033 0.000 0.233 159 I C 0.554 176.633 176.117 -0.064 0.000 0.920 159 I CA -0.259 60.977 61.300 -0.106 0.000 1.843 159 I CB -0.476 37.472 38.000 -0.086 0.000 1.466 159 I HN -0.131 nan 8.210 nan 0.000 0.469 160 L N 2.640 123.834 121.223 -0.049 0.000 2.391 160 L HA 0.372 4.732 4.340 0.033 0.000 0.249 160 L C 0.952 177.804 176.870 -0.030 0.000 1.308 160 L CA 0.303 55.123 54.840 -0.033 0.000 1.209 160 L CB -0.361 41.682 42.059 -0.027 0.000 1.401 160 L HN 0.799 nan 8.230 nan 0.000 0.416 161 G N 0.246 109.027 108.800 -0.031 0.000 2.233 161 G HA2 -0.323 3.657 3.960 0.033 0.000 0.270 161 G HA3 -0.323 3.657 3.960 0.033 0.000 0.270 161 G C 0.300 175.182 174.900 -0.030 0.000 1.011 161 G CA 0.837 45.921 45.100 -0.026 0.000 0.762 161 G HN 0.591 nan 8.290 nan 0.000 0.511 162 T N -2.698 111.832 114.554 -0.040 0.000 2.637 162 T HA 0.732 5.102 4.350 0.033 0.000 0.303 162 T C -0.946 173.720 174.700 -0.057 0.000 1.288 162 T CA 0.723 62.799 62.100 -0.040 0.000 1.040 162 T CB 1.553 70.401 68.868 -0.032 0.000 1.644 162 T HN 1.680 nan 8.240 nan 0.000 0.480 163 V N 0.983 120.865 119.914 -0.053 0.000 2.841 163 V HA 0.853 4.993 4.120 0.033 0.000 0.310 163 V C 0.068 176.130 176.094 -0.053 0.000 1.090 163 V CA -0.081 62.179 62.300 -0.068 0.000 0.930 163 V CB 1.279 33.062 31.823 -0.067 0.000 1.014 163 V HN 1.245 nan 8.190 nan 0.000 0.425 164 T N 1.590 116.108 114.554 -0.060 0.000 2.940 164 T HA 0.241 4.611 4.350 0.033 0.000 0.309 164 T C 0.129 174.811 174.700 -0.030 0.000 1.056 164 T CA -0.252 61.824 62.100 -0.041 0.000 1.137 164 T CB 0.392 69.236 68.868 -0.040 0.000 0.976 164 T HN 0.970 nan 8.240 nan 0.000 0.547 165 K N 2.758 123.147 120.400 -0.019 0.000 2.489 165 K HA 0.024 4.364 4.320 0.033 0.000 0.278 165 K C 1.019 177.611 176.600 -0.015 0.000 1.000 165 K CA -0.217 56.062 56.287 -0.014 0.000 1.012 165 K CB 0.444 32.940 32.500 -0.006 0.000 0.903 165 K HN 0.783 nan 8.250 nan 0.000 0.485 166 K N 1.619 122.009 120.400 -0.017 0.000 2.286 166 K HA 0.152 4.492 4.320 0.033 0.000 0.256 166 K C 0.017 176.608 176.600 -0.015 0.000 0.999 166 K CA -0.589 55.686 56.287 -0.020 0.000 0.908 166 K CB 0.216 32.702 32.500 -0.022 0.000 0.981 166 K HN 0.823 nan 8.250 nan 0.000 0.500 167 C N -2.148 117.140 119.300 -0.020 0.000 3.167 167 C HA 0.399 4.878 4.460 0.033 0.000 0.348 167 C C -1.760 173.219 174.990 -0.017 0.000 1.394 167 C CA -1.447 57.566 59.018 -0.009 0.000 1.204 167 C CB 0.318 28.065 27.740 0.011 0.000 1.467 167 C HN 0.851 nan 8.230 nan 0.000 0.446 168 K N 0.842 121.242 120.400 0.000 0.000 2.349 168 K HA 0.649 4.989 4.320 0.033 0.000 0.288 168 K C -0.711 175.894 176.600 0.009 0.000 1.058 168 K CA 0.113 56.400 56.287 -0.001 0.000 0.953 168 K CB 0.840 33.347 32.500 0.011 0.000 0.997 168 K HN 0.625 nan 8.250 nan 0.000 0.477 169 V N 3.742 123.639 119.914 -0.028 0.000 2.482 169 V HA 0.375 4.515 4.120 0.033 0.000 0.295 169 V C -0.659 175.414 176.094 -0.034 0.000 1.026 169 V CA -0.933 61.343 62.300 -0.039 0.000 0.856 169 V CB 1.520 33.224 31.823 -0.199 0.000 1.001 169 V HN 0.638 nan 8.190 nan 0.000 0.424 170 K N 4.060 124.486 120.400 0.044 0.000 2.378 170 K HA 0.580 4.919 4.320 0.033 0.000 0.252 170 K C -0.550 176.112 176.600 0.103 0.000 0.931 170 K CA -0.768 55.544 56.287 0.042 0.000 0.794 170 K CB 2.188 34.713 32.500 0.042 0.000 1.181 170 K HN 0.595 nan 8.250 nan 0.000 0.425 171 K N 2.373 122.815 120.400 0.071 0.000 2.202 171 K HA 0.056 4.395 4.320 0.033 0.000 0.264 171 K C -0.041 176.616 176.600 0.095 0.000 1.010 171 K CA 0.005 56.360 56.287 0.114 0.000 0.940 171 K CB 0.811 33.350 32.500 0.065 0.000 0.983 171 K HN 0.666 nan 8.250 nan 0.000 0.475 172 E N 0.678 120.943 120.200 0.108 0.000 2.905 172 E HA 0.149 4.518 4.350 0.033 0.000 0.197 172 E C -0.230 176.407 176.600 0.061 0.000 1.016 172 E CA 0.108 56.552 56.400 0.074 0.000 1.307 172 E CB 0.473 30.216 29.700 0.072 0.000 1.255 172 E HN 0.606 nan 8.360 nan 0.000 0.527 173 A N 1.665 124.531 122.820 0.076 0.000 2.347 173 A HA 0.527 4.867 4.320 0.033 0.000 0.301 173 A C -2.087 175.516 177.584 0.031 0.000 1.163 173 A CA -1.163 50.912 52.037 0.063 0.000 0.860 173 A CB 0.664 19.722 19.000 0.098 0.000 1.367 173 A HN -0.123 nan 8.150 nan 0.000 0.461 174 P HA 0.036 nan 4.420 nan 0.000 0.233 174 P C 0.303 177.363 177.300 -0.401 0.000 1.167 174 P CA 1.267 64.222 63.100 -0.242 0.000 0.770 174 P CB 0.017 31.503 31.700 -0.357 0.000 0.837 175 F N -1.556 118.455 119.950 0.101 0.000 2.706 175 F HA 0.195 4.742 4.527 0.032 0.000 0.313 175 F C 0.711 176.594 175.800 0.138 0.000 1.096 175 F CA -0.160 57.913 58.000 0.121 0.000 1.219 175 F CB 1.013 40.062 39.000 0.082 0.000 1.051 175 F HN -0.389 nan 8.300 nan 0.000 0.568 176 V N 1.378 121.449 119.914 0.262 0.000 2.588 176 V HA 0.404 4.544 4.120 0.033 0.000 0.304 176 V C -0.824 175.391 176.094 0.202 0.000 1.042 176 V CA -0.940 61.459 62.300 0.167 0.000 0.877 176 V CB 1.928 33.809 31.823 0.098 0.000 0.996 176 V HN 0.100 nan 8.190 nan 0.000 0.425 177 F N 3.107 123.119 119.950 0.104 0.000 2.577 177 F HA 0.813 5.359 4.527 0.032 0.000 0.318 177 F C -0.520 175.319 175.800 0.065 0.000 1.065 177 F CA -1.254 56.789 58.000 0.073 0.000 0.929 177 F CB 1.484 40.526 39.000 0.070 0.000 1.237 177 F HN 0.411 nan 8.300 nan 0.000 0.468 178 R N 3.128 123.780 120.500 0.253 0.000 2.474 178 R HA 0.774 5.134 4.340 0.033 0.000 0.295 178 R C -1.696 174.781 176.300 0.295 0.000 0.980 178 R CA -0.774 55.423 56.100 0.161 0.000 0.934 178 R CB 1.390 31.747 30.300 0.095 0.000 1.101 178 R HN 1.014 nan 8.270 nan 0.000 0.469 179 I N 2.306 123.024 120.570 0.247 0.000 2.607 179 I HA 0.288 4.478 4.170 0.033 0.000 0.290 179 I C -1.351 174.892 176.117 0.211 0.000 1.129 179 I CA -0.400 61.058 61.300 0.264 0.000 1.042 179 I CB 2.671 40.906 38.000 0.391 0.000 1.242 179 I HN 0.616 nan 8.210 nan 0.000 0.421 180 T N 7.560 122.196 114.554 0.136 0.000 2.786 180 T HA 0.569 4.939 4.350 0.033 0.000 0.283 180 T C -0.312 174.454 174.700 0.110 0.000 0.992 180 T CA -0.416 61.743 62.100 0.097 0.000 0.954 180 T CB 1.044 69.935 68.868 0.038 0.000 0.934 180 T HN 0.296 nan 8.240 nan 0.000 0.440 181 L N 2.384 123.698 121.223 0.153 0.000 2.313 181 L HA 0.635 4.995 4.340 0.033 0.000 0.268 181 L C 0.626 177.551 176.870 0.092 0.000 1.010 181 L CA -0.950 53.970 54.840 0.134 0.000 0.814 181 L CB 1.830 44.009 42.059 0.199 0.000 1.304 181 L HN 0.384 nan 8.230 nan 0.000 0.441 182 V N 0.175 120.129 119.914 0.067 0.000 3.432 182 V HA 0.108 4.247 4.120 0.033 0.000 0.298 182 V C 0.205 176.333 176.094 0.056 0.000 1.464 182 V CA 0.222 62.553 62.300 0.052 0.000 1.046 182 V CB 0.683 32.517 31.823 0.018 0.000 0.887 182 V HN 0.939 nan 8.190 nan 0.000 0.441 183 Q N -1.064 118.773 119.800 0.062 0.000 3.022 183 Q HA 0.750 5.110 4.340 0.033 0.000 0.313 183 Q C -0.081 175.958 176.000 0.065 0.000 1.018 183 Q CA -0.440 55.395 55.803 0.052 0.000 0.799 183 Q CB 2.051 30.806 28.738 0.029 0.000 1.498 183 Q HN 0.002 nan 8.270 nan 0.000 0.494 184 G N 0.999 109.823 108.800 0.040 0.000 4.341 184 G HA2 0.311 4.291 3.960 0.033 0.000 0.252 184 G HA3 0.311 4.291 3.960 0.033 0.000 0.252 184 G C -0.697 174.206 174.900 0.004 0.000 2.181 184 G CA -0.538 44.580 45.100 0.030 0.000 0.602 184 G HN 0.343 nan 8.290 nan 0.000 0.346 185 L N 0.621 121.840 121.223 -0.008 0.000 2.476 185 L HA 0.194 4.554 4.340 0.033 0.000 0.264 185 L C 1.171 178.027 176.870 -0.024 0.000 1.224 185 L CA -0.611 54.219 54.840 -0.015 0.000 0.821 185 L CB 0.573 42.620 42.059 -0.020 0.000 1.101 185 L HN 0.422 nan 8.230 nan 0.000 0.488 186 N N 1.989 120.676 118.700 -0.021 0.000 2.414 186 N HA -0.075 4.684 4.740 0.033 0.000 0.268 186 N C 0.038 175.531 175.510 -0.029 0.000 1.286 186 N CA 0.066 53.103 53.050 -0.023 0.000 0.896 186 N CB 0.236 38.712 38.487 -0.018 0.000 1.093 186 N HN 0.524 nan 8.380 nan 0.000 0.480 187 R N 1.347 121.824 120.500 -0.038 0.000 3.610 187 R HA -0.298 4.062 4.340 0.033 0.000 0.274 187 R C 1.293 177.565 176.300 -0.047 0.000 1.123 187 R CA 0.924 56.997 56.100 -0.044 0.000 0.747 187 R CB -1.481 28.803 30.300 -0.026 0.000 1.149 187 R HN 0.774 nan 8.270 nan 0.000 0.471 188 Q N 0.992 120.756 119.800 -0.060 0.000 2.047 188 Q HA -0.243 4.117 4.340 0.033 0.000 0.211 188 Q C 1.872 177.852 176.000 -0.034 0.000 1.005 188 Q CA 2.408 58.181 55.803 -0.049 0.000 0.866 188 Q CB -0.088 28.616 28.738 -0.057 0.000 0.938 188 Q HN 0.670 nan 8.270 nan 0.000 0.414 189 I N -0.056 120.477 120.570 -0.061 0.000 2.226 189 I HA -0.299 3.891 4.170 0.033 0.000 0.245 189 I C 2.552 178.711 176.117 0.070 0.000 1.100 189 I CA 1.280 62.583 61.300 0.004 0.000 1.374 189 I CB -0.395 37.570 38.000 -0.058 0.000 1.057 189 I HN 0.245 nan 8.210 nan 0.000 0.413 190 R N 0.676 121.193 120.500 0.028 0.000 2.091 190 R HA -0.154 4.206 4.340 0.033 0.000 0.238 190 R C 2.450 178.796 176.300 0.077 0.000 1.136 190 R CA 1.377 57.513 56.100 0.060 0.000 0.959 190 R CB -0.304 30.010 30.300 0.022 0.000 0.856 190 R HN 0.390 nan 8.270 nan 0.000 0.437 191 R N -0.019 120.506 120.500 0.042 0.000 2.090 191 R HA 0.028 4.388 4.340 0.033 0.000 0.228 191 R C 2.314 178.640 176.300 0.043 0.000 1.110 191 R CA 1.213 57.332 56.100 0.032 0.000 0.973 191 R CB -0.138 30.161 30.300 -0.002 0.000 0.869 191 R HN 0.188 nan 8.270 nan 0.000 0.440 192 M N -0.214 119.415 119.600 0.049 0.000 2.117 192 M HA -0.208 4.292 4.480 0.033 0.000 0.262 192 M C 2.387 178.798 176.300 0.184 0.000 1.065 192 M CA 1.370 56.699 55.300 0.048 0.000 1.114 192 M CB -0.325 32.315 32.600 0.066 0.000 1.361 192 M HN 0.252 nan 8.290 nan 0.000 0.408 193 C N 0.533 120.008 119.300 0.292 0.000 2.429 193 C HA -0.120 4.360 4.460 0.033 0.000 0.277 193 C C 2.481 177.701 174.990 0.383 0.000 1.262 193 C CA 0.903 60.208 59.018 0.478 0.000 1.733 193 C CB -1.041 26.967 27.740 0.447 0.000 2.010 193 C HN 0.548 nan 8.230 nan 0.000 0.483 194 E N -0.344 119.991 120.200 0.224 0.000 2.118 194 E HA -0.285 4.084 4.350 0.033 0.000 0.195 194 E C 1.825 178.491 176.600 0.110 0.000 0.992 194 E CA 1.602 58.093 56.400 0.151 0.000 0.804 194 E CB -0.357 29.398 29.700 0.091 0.000 0.741 194 E HN 0.771 nan 8.360 nan 0.000 0.458 195 H N -0.139 118.889 119.070 -0.070 0.000 2.353 195 H HA -0.144 4.432 4.556 0.034 0.000 0.298 195 H C 1.041 176.250 175.328 -0.197 0.000 1.103 195 H CA 1.610 57.509 56.048 -0.248 0.000 1.293 195 H CB -0.170 29.266 29.762 -0.544 0.000 1.372 195 H HN 0.096 nan 8.280 nan 0.000 0.501 196 F N -0.644 119.448 119.950 0.236 0.000 2.660 196 F HA 0.232 4.778 4.527 0.032 0.000 0.297 196 F C 1.779 177.727 175.800 0.247 0.000 1.132 196 F CA 0.117 58.272 58.000 0.259 0.000 1.372 196 F CB 0.501 39.822 39.000 0.535 0.000 1.003 196 F HN 0.405 nan 8.300 nan 0.000 0.524 197 G N -0.500 108.445 108.800 0.241 0.000 2.168 197 G HA2 -0.345 3.635 3.960 0.033 0.000 0.263 197 G HA3 -0.345 3.635 3.960 0.033 0.000 0.263 197 G C -0.090 174.826 174.900 0.026 0.000 0.977 197 G CA -0.121 45.030 45.100 0.086 0.000 0.659 197 G HN 0.351 nan 8.290 nan 0.000 0.533 198 Y N 0.244 120.567 120.300 0.039 0.000 2.376 198 Y HA 0.667 5.237 4.550 0.034 0.000 0.325 198 Y C 0.675 176.620 175.900 0.074 0.000 1.199 198 Y CA -0.958 57.144 58.100 0.003 0.000 1.206 198 Y CB 1.208 39.602 38.460 -0.109 0.000 1.229 198 Y HN 0.155 nan 8.280 nan 0.000 0.480 199 E N 1.257 121.587 120.200 0.216 0.000 2.234 199 E HA 0.447 4.817 4.350 0.033 0.000 0.266 199 E C -1.592 175.100 176.600 0.153 0.000 0.877 199 E CA -0.711 55.778 56.400 0.149 0.000 0.758 199 E CB 1.783 31.526 29.700 0.071 0.000 1.170 199 E HN 0.446 nan 8.360 nan 0.000 0.415 200 V N 5.073 125.068 119.914 0.135 0.000 2.637 200 V HA 0.048 4.188 4.120 0.033 0.000 0.296 200 V C 1.090 177.216 176.094 0.053 0.000 1.046 200 V CA 0.171 62.534 62.300 0.105 0.000 1.066 200 V CB 1.155 33.023 31.823 0.075 0.000 0.968 200 V HN 0.668 nan 8.190 nan 0.000 0.483 201 K N 2.611 123.033 120.400 0.037 0.000 2.387 201 K HA 0.292 4.632 4.320 0.033 0.000 0.197 201 K C 0.424 177.021 176.600 -0.005 0.000 1.127 201 K CA 0.380 56.672 56.287 0.007 0.000 0.950 201 K CB 0.608 33.102 32.500 -0.009 0.000 1.017 201 K HN 0.613 nan 8.250 nan 0.000 0.519 202 K N 0.564 120.959 120.400 -0.009 0.000 2.508 202 K HA 0.365 4.704 4.320 0.033 0.000 0.260 202 K C -1.921 174.658 176.600 -0.037 0.000 0.949 202 K CA -0.723 55.552 56.287 -0.020 0.000 0.834 202 K CB 1.466 33.955 32.500 -0.019 0.000 1.365 202 K HN -0.126 nan 8.250 nan 0.000 0.437 203 L N 3.022 124.227 121.223 -0.030 0.000 2.611 203 L HA 0.413 4.773 4.340 0.033 0.000 0.263 203 L C -1.796 175.078 176.870 0.008 0.000 0.969 203 L CA -0.016 54.803 54.840 -0.035 0.000 0.894 203 L CB 1.491 43.519 42.059 -0.053 0.000 1.229 203 L HN 0.834 nan 8.230 nan 0.000 0.416 204 E N 4.273 124.493 120.200 0.034 0.000 2.218 204 E HA 0.447 4.816 4.350 0.033 0.000 0.263 204 E C -1.116 175.542 176.600 0.096 0.000 0.879 204 E CA -0.776 55.653 56.400 0.049 0.000 0.762 204 E CB 1.638 31.344 29.700 0.009 0.000 1.166 204 E HN 0.634 nan 8.360 nan 0.000 0.415 205 R N 2.464 123.016 120.500 0.087 0.000 2.254 205 R HA 0.196 4.555 4.340 0.033 0.000 0.318 205 R C 0.661 176.895 176.300 -0.109 0.000 1.031 205 R CA 0.372 56.443 56.100 -0.048 0.000 0.905 205 R CB 0.744 30.979 30.300 -0.108 0.000 1.050 205 R HN 0.658 nan 8.270 nan 0.000 0.456 206 T N 1.013 115.475 114.554 -0.153 0.000 3.010 206 T HA 0.232 4.602 4.350 0.033 0.000 0.257 206 T C 0.498 175.127 174.700 -0.119 0.000 1.020 206 T CA -0.327 61.713 62.100 -0.101 0.000 0.938 206 T CB 0.150 68.977 68.868 -0.069 0.000 1.049 206 T HN 0.568 nan 8.240 nan 0.000 0.522 207 R N 0.053 120.438 120.500 -0.191 0.000 2.633 207 R HA 0.557 4.917 4.340 0.033 0.000 0.255 207 R C -2.263 173.899 176.300 -0.231 0.000 1.106 207 R CA -0.694 55.308 56.100 -0.163 0.000 0.959 207 R CB 1.290 31.526 30.300 -0.105 0.000 1.259 207 R HN 0.282 nan 8.270 nan 0.000 0.453 208 I N 6.472 126.925 120.570 -0.195 0.000 2.389 208 I HA 0.272 4.462 4.170 0.033 0.000 0.288 208 I C 0.959 177.073 176.117 -0.004 0.000 0.999 208 I CA -0.595 60.597 61.300 -0.180 0.000 1.129 208 I CB 1.764 39.507 38.000 -0.430 0.000 1.288 208 I HN 0.882 nan 8.210 nan 0.000 0.444 209 M N 3.602 123.210 119.600 0.015 0.000 7.319 209 M HA -0.406 4.094 4.480 0.033 0.000 0.320 209 M C 1.386 177.720 176.300 0.055 0.000 0.480 209 M CA 2.436 57.774 55.300 0.063 0.000 1.311 209 M CB -1.051 31.600 32.600 0.085 0.000 0.421 209 M HN 0.859 nan 8.290 nan 0.000 0.801 210 N N 1.065 119.807 118.700 0.071 0.000 2.467 210 N HA 0.086 4.846 4.740 0.033 0.000 0.184 210 N C -0.075 175.477 175.510 0.070 0.000 1.106 210 N CA 0.642 53.727 53.050 0.057 0.000 0.892 210 N CB 0.105 38.619 38.487 0.044 0.000 0.969 210 N HN 0.353 nan 8.380 nan 0.000 0.454 211 V N 1.150 121.134 119.914 0.117 0.000 2.732 211 V HA 0.470 4.610 4.120 0.033 0.000 0.310 211 V C 0.201 176.333 176.094 0.063 0.000 1.053 211 V CA -0.733 61.646 62.300 0.133 0.000 0.957 211 V CB 1.599 33.598 31.823 0.293 0.000 1.018 211 V HN 0.463 nan 8.190 nan 0.000 0.452 212 S N 2.773 118.501 115.700 0.046 0.000 2.595 212 S HA 0.532 5.022 4.470 0.033 0.000 0.281 212 S C 0.483 175.089 174.600 0.010 0.000 1.117 212 S CA -0.723 57.478 58.200 0.002 0.000 0.873 212 S CB 1.614 64.812 63.200 -0.003 0.000 1.108 212 S HN 0.521 nan 8.310 nan 0.000 0.477 213 L N 1.443 122.658 121.223 -0.013 0.000 2.129 213 L HA -0.043 4.317 4.340 0.033 0.000 0.212 213 L C 1.561 178.442 176.870 0.018 0.000 1.087 213 L CA 1.097 55.937 54.840 0.000 0.000 0.757 213 L CB -0.440 41.611 42.059 -0.012 0.000 0.896 213 L HN 0.915 nan 8.230 nan 0.000 0.434 214 S N -0.179 115.529 115.700 0.013 0.000 2.931 214 S HA 0.074 4.564 4.470 0.033 0.000 0.342 214 S C 1.192 175.805 174.600 0.022 0.000 1.220 214 S CA 0.788 58.998 58.200 0.015 0.000 1.045 214 S CB 0.013 63.221 63.200 0.014 0.000 0.758 214 S HN 0.703 nan 8.310 nan 0.000 0.508 215 G N 4.049 112.861 108.800 0.019 0.000 2.162 215 G HA2 -0.235 3.745 3.960 0.033 0.000 0.260 215 G HA3 -0.235 3.745 3.960 0.033 0.000 0.260 215 G C 0.139 175.053 174.900 0.023 0.000 0.976 215 G CA 0.315 45.425 45.100 0.018 0.000 0.655 215 G HN 0.767 nan 8.290 nan 0.000 0.533 216 I N 3.026 123.616 120.570 0.032 0.000 2.310 216 I HA 0.260 4.449 4.170 0.033 0.000 0.287 216 I C -1.735 174.408 176.117 0.043 0.000 1.073 216 I CA -2.224 59.103 61.300 0.044 0.000 1.216 216 I CB 1.147 39.188 38.000 0.070 0.000 1.415 216 I HN -0.095 nan 8.210 nan 0.000 0.480 217 P HA -0.036 nan 4.420 nan 0.000 0.268 217 P C -0.202 177.133 177.300 0.058 0.000 1.208 217 P CA -0.471 62.650 63.100 0.035 0.000 0.777 217 P CB 0.871 32.583 31.700 0.021 0.000 0.875 218 L N 2.022 123.279 121.223 0.057 0.000 2.559 218 L HA 0.183 4.543 4.340 0.033 0.000 0.282 218 L C 1.535 178.479 176.870 0.124 0.000 1.232 218 L CA 2.106 56.991 54.840 0.075 0.000 0.885 218 L CB -1.069 41.024 42.059 0.058 0.000 1.131 218 L HN 0.844 nan 8.230 nan 0.000 0.498 219 G N 2.299 111.208 108.800 0.182 0.000 2.153 219 G HA2 -0.203 3.776 3.960 0.033 0.000 0.252 219 G HA3 -0.203 3.776 3.960 0.033 0.000 0.252 219 G C 0.157 175.278 174.900 0.368 0.000 0.994 219 G CA 0.317 45.636 45.100 0.363 0.000 0.698 219 G HN 0.611 nan 8.290 nan 0.000 0.521 220 E N -0.579 119.771 120.200 0.250 0.000 2.299 220 E HA 0.698 5.068 4.350 0.033 0.000 0.265 220 E C 0.108 176.869 176.600 0.268 0.000 0.911 220 E CA -0.591 55.906 56.400 0.162 0.000 0.789 220 E CB 1.944 31.666 29.700 0.036 0.000 1.246 220 E HN 0.621 nan 8.360 nan 0.000 0.427 221 W N 0.375 121.734 121.300 0.098 0.000 3.118 221 W HA 0.684 5.365 4.660 0.035 0.000 0.328 221 W C -0.986 175.581 176.519 0.080 0.000 1.239 221 W CA -0.895 56.510 57.345 0.100 0.000 1.176 221 W CB 1.083 30.620 29.460 0.128 0.000 1.433 221 W HN 0.559 nan 8.180 nan 0.000 0.562 222 R N 0.348 121.135 120.500 0.479 0.000 2.734 222 R HA 0.394 4.754 4.340 0.033 0.000 0.271 222 R C -0.889 175.647 176.300 0.394 0.000 1.021 222 R CA -0.943 55.339 56.100 0.304 0.000 0.893 222 R CB 1.848 32.212 30.300 0.105 0.000 1.244 222 R HN 0.234 nan 8.270 nan 0.000 0.464 223 D N 0.923 121.501 120.400 0.297 0.000 2.360 223 D HA 0.143 4.803 4.640 0.033 0.000 0.242 223 D C -0.056 176.323 176.300 0.131 0.000 1.184 223 D CA -0.009 54.116 54.000 0.209 0.000 0.930 223 D CB 0.983 41.886 40.800 0.172 0.000 1.161 223 D HN 0.238 nan 8.370 nan 0.000 0.447 224 L N 1.214 122.483 121.223 0.077 0.000 2.367 224 L HA 0.095 4.455 4.340 0.033 0.000 0.275 224 L C 1.264 178.162 176.870 0.047 0.000 1.129 224 L CA -0.449 54.417 54.840 0.044 0.000 0.839 224 L CB 0.815 42.857 42.059 -0.028 0.000 1.133 224 L HN 0.443 nan 8.230 nan 0.000 0.453 225 T N -1.723 112.859 114.554 0.046 0.000 2.940 225 T HA -0.001 4.369 4.350 0.033 0.000 0.309 225 T C 0.802 175.522 174.700 0.034 0.000 1.056 225 T CA -0.608 61.515 62.100 0.038 0.000 1.137 225 T CB 0.650 69.538 68.868 0.034 0.000 0.976 225 T HN 0.593 nan 8.240 nan 0.000 0.547 226 D N 1.953 122.372 120.400 0.031 0.000 2.191 226 D HA -0.151 4.509 4.640 0.033 0.000 0.195 226 D C 1.464 177.783 176.300 0.032 0.000 1.003 226 D CA 1.663 55.681 54.000 0.029 0.000 0.867 226 D CB -0.145 40.666 40.800 0.019 0.000 0.926 226 D HN 0.653 nan 8.370 nan 0.000 0.450 227 D N 0.537 120.955 120.400 0.029 0.000 2.106 227 D HA -0.138 4.522 4.640 0.033 0.000 0.194 227 D C 1.992 178.313 176.300 0.035 0.000 0.988 227 D CA 1.005 55.023 54.000 0.030 0.000 0.845 227 D CB -0.504 40.311 40.800 0.026 0.000 0.990 227 D HN 0.328 nan 8.370 nan 0.000 0.448 228 E N 0.052 120.271 120.200 0.031 0.000 2.136 228 E HA -0.236 4.134 4.350 0.033 0.000 0.208 228 E C 2.032 178.641 176.600 0.014 0.000 1.035 228 E CA 0.717 57.131 56.400 0.024 0.000 0.838 228 E CB -0.195 29.520 29.700 0.026 0.000 0.748 228 E HN 0.088 nan 8.360 nan 0.000 0.459 229 L N 0.920 122.163 121.223 0.033 0.000 2.017 229 L HA -0.160 4.200 4.340 0.033 0.000 0.208 229 L C 2.114 179.089 176.870 0.176 0.000 1.073 229 L CA 1.551 56.439 54.840 0.081 0.000 0.745 229 L CB -0.583 41.528 42.059 0.087 0.000 0.894 229 L HN 0.154 nan 8.230 nan 0.000 0.432 230 I N -0.621 120.018 120.570 0.114 0.000 2.133 230 I HA -0.289 3.901 4.170 0.033 0.000 0.238 230 I C 2.158 178.345 176.117 0.116 0.000 1.074 230 I CA 1.331 62.701 61.300 0.116 0.000 1.342 230 I CB -0.579 37.455 38.000 0.057 0.000 1.053 230 I HN 0.218 nan 8.210 nan 0.000 0.404 231 D N 0.844 121.284 120.400 0.066 0.000 2.191 231 D HA -0.264 4.396 4.640 0.033 0.000 0.190 231 D C 2.091 178.409 176.300 0.030 0.000 1.007 231 D CA 1.601 55.628 54.000 0.045 0.000 0.865 231 D CB -0.448 40.371 40.800 0.031 0.000 0.929 231 D HN 0.305 nan 8.370 nan 0.000 0.447 232 L N -0.669 120.551 121.223 -0.005 0.000 2.005 232 L HA -0.145 4.215 4.340 0.033 0.000 0.207 232 L C 2.351 179.133 176.870 -0.146 0.000 1.072 232 L CA 1.184 55.954 54.840 -0.117 0.000 0.744 232 L CB -0.347 41.563 42.059 -0.249 0.000 0.895 232 L HN -0.125 nan 8.230 nan 0.000 0.433 233 F N 0.537 120.440 119.950 -0.079 0.000 2.202 233 F HA -0.247 4.295 4.527 0.024 0.000 0.301 233 F C 2.445 178.224 175.800 -0.034 0.000 1.082 233 F CA 1.473 59.432 58.000 -0.068 0.000 1.313 233 F CB -0.328 38.638 39.000 -0.057 0.000 1.024 233 F HN 0.041 nan 8.300 nan 0.000 0.495 234 K N 0.068 120.560 120.400 0.153 0.000 2.097 234 K HA -0.063 4.277 4.320 0.033 0.000 0.205 234 K C 1.901 178.545 176.600 0.073 0.000 1.050 234 K CA 0.919 57.266 56.287 0.100 0.000 0.938 234 K CB -0.763 31.782 32.500 0.076 0.000 0.718 234 K HN 0.327 nan 8.250 nan 0.000 0.442 235 L N 1.555 122.810 121.223 0.053 0.000 2.700 235 L HA 0.020 4.380 4.340 0.033 0.000 0.240 235 L C 0.612 177.554 176.870 0.120 0.000 1.162 235 L CA 0.320 55.211 54.840 0.084 0.000 0.874 235 L CB -0.312 41.791 42.059 0.073 0.000 1.001 235 L HN 0.060 nan 8.230 nan 0.000 0.447 236 I N 0.189 120.796 120.570 0.061 0.000 2.474 236 I HA 0.242 4.432 4.170 0.033 0.000 0.294 236 I C -0.523 175.641 176.117 0.077 0.000 1.005 236 I CA -0.438 60.897 61.300 0.058 0.000 1.113 236 I CB 1.825 39.802 38.000 -0.038 0.000 1.289 236 I HN 0.059 nan 8.210 nan 0.000 0.436 237 E N 3.485 123.733 120.200 0.080 0.000 2.479 237 E HA 0.208 4.577 4.350 0.033 0.000 0.273 237 E C -1.468 175.171 176.600 0.064 0.000 1.062 237 E CA -0.484 55.955 56.400 0.065 0.000 0.826 237 E CB -0.710 29.023 29.700 0.055 0.000 1.126 237 E HN 0.439 nan 8.360 nan 0.000 0.418 238 N N 0.601 119.347 118.700 0.076 0.000 3.084 238 N HA 0.636 5.396 4.740 0.033 0.000 0.336 238 N C -0.658 174.887 175.510 0.058 0.000 1.391 238 N CA -0.664 52.438 53.050 0.086 0.000 0.712 238 N CB 0.866 39.454 38.487 0.168 0.000 1.248 238 N HN 0.210 nan 8.380 nan 0.000 0.545 239 S N -1.403 114.331 115.700 0.056 0.000 2.543 239 S HA 0.308 4.797 4.470 0.033 0.000 0.273 239 S C -0.330 174.291 174.600 0.035 0.000 1.152 239 S CA -0.579 57.645 58.200 0.040 0.000 0.910 239 S CB 0.998 64.218 63.200 0.033 0.000 1.105 239 S HN 0.335 nan 8.310 nan 0.000 0.465 240 S N 1.968 117.686 115.700 0.030 0.000 2.527 240 S HA 0.197 4.686 4.470 0.033 0.000 0.222 240 S C 0.367 174.979 174.600 0.020 0.000 0.985 240 S CA 0.099 58.314 58.200 0.024 0.000 0.921 240 S CB 0.077 63.293 63.200 0.026 0.000 0.772 240 S HN 0.649 nan 8.310 nan 0.000 0.529 241 S N 2.332 118.044 115.700 0.021 0.000 2.451 241 S HA 0.403 4.892 4.470 0.033 0.000 0.301 241 S C -0.117 174.491 174.600 0.014 0.000 1.116 241 S CA -0.878 57.332 58.200 0.016 0.000 1.093 241 S CB 1.367 64.577 63.200 0.017 0.000 1.017 241 S HN 0.283 nan 8.310 nan 0.000 0.482 242 E N 0.000 120.206 120.200 0.010 0.000 2.725 242 E HA 0.000 4.370 4.350 0.033 0.000 0.291 242 E CA 0.000 56.405 56.400 0.008 0.000 0.976 242 E CB 0.000 29.702 29.700 0.004 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440