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 2rbt_1_X DATA FIRST_RESID 3 DATA SEQUENCE TLVHVASVEK GRSYEDFQKV YNAIALKLRE DDEYDNYIGY GPVLVRLAWH DATA SEQUENCE ISGTWDKHDN TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI DATA SEQUENCE SSGDLFSLGG VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAG DATA SEQUENCE YVRTFFQRLN MNDREVVALM GAHALGKTHL KNSGYEGPGG AANNVFTNEF DATA SEQUENCE YLNLLNEDWK LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA DATA SEQUENCE NDQDKFFKDF SKAFEKLLED GITFPKDAPS PFIFKTLEEQ GL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.643 174.700 -0.095 0.000 1.109 3 T CA 0.000 62.062 62.100 -0.062 0.000 1.349 3 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 4 L N 3.492 124.634 121.223 -0.136 0.000 2.461 4 L HA 0.490 5.230 4.340 0.666 0.000 0.272 4 L C 0.234 176.916 176.870 -0.314 0.000 1.197 4 L CA -0.545 54.153 54.840 -0.236 0.000 0.836 4 L CB 0.597 42.449 42.059 -0.344 0.000 1.105 4 L HN 0.317 nan 8.230 nan 0.000 0.477 5 V N 2.051 121.777 119.914 -0.313 0.000 2.417 5 V HA 0.295 4.815 4.120 0.666 0.000 0.291 5 V C -0.385 175.483 176.094 -0.376 0.000 1.024 5 V CA -0.650 61.477 62.300 -0.289 0.000 0.861 5 V CB 1.233 32.964 31.823 -0.152 0.000 0.985 5 V HN 0.525 nan 8.190 nan 0.000 0.436 6 H N 3.506 122.354 119.070 -0.369 0.000 2.685 6 H HA 0.458 5.410 4.556 0.661 0.000 0.307 6 H C -0.564 174.385 175.328 -0.631 0.000 1.017 6 H CA -0.467 55.122 56.048 -0.765 0.000 1.237 6 H CB 1.772 30.690 29.762 -1.407 0.000 1.409 6 H HN 0.386 nan 8.280 nan 0.000 0.488 7 V N 2.519 122.317 119.914 -0.193 0.000 2.432 7 V HA 0.357 4.876 4.120 0.666 0.000 0.275 7 V C 0.906 177.029 176.094 0.049 0.000 1.043 7 V CA -0.969 61.273 62.300 -0.098 0.000 0.925 7 V CB 1.111 32.916 31.823 -0.031 0.000 0.985 7 V HN 0.871 nan 8.190 nan 0.000 0.466 8 A N 4.030 126.795 122.820 -0.092 0.000 2.520 8 A HA 0.471 5.190 4.320 0.666 0.000 0.245 8 A C 0.479 178.090 177.584 0.045 0.000 1.072 8 A CA 0.255 52.271 52.037 -0.036 0.000 0.761 8 A CB 0.316 19.149 19.000 -0.278 0.000 1.004 8 A HN 0.884 nan 8.150 nan 0.000 0.499 9 S N 2.456 118.200 115.700 0.072 0.000 2.756 9 S HA 0.439 5.308 4.470 0.666 0.000 0.303 9 S C -0.530 174.131 174.600 0.101 0.000 1.135 9 S CA -0.603 57.646 58.200 0.082 0.000 1.066 9 S CB 0.571 63.823 63.200 0.086 0.000 1.008 9 S HN 0.760 nan 8.310 nan 0.000 0.482 10 V N 5.004 124.991 119.914 0.122 0.000 2.599 10 V HA 0.068 4.588 4.120 0.666 0.000 0.300 10 V C 0.539 176.756 176.094 0.205 0.000 1.034 10 V CA 0.009 62.421 62.300 0.187 0.000 1.115 10 V CB -0.066 31.871 31.823 0.190 0.000 0.934 10 V HN 0.841 nan 8.190 nan 0.000 0.485 11 E N 3.223 123.604 120.200 0.302 0.000 2.529 11 E HA 0.009 4.758 4.350 0.666 0.000 0.259 11 E C 0.195 176.881 176.600 0.143 0.000 0.966 11 E CA -0.012 56.550 56.400 0.270 0.000 0.937 11 E CB 0.119 30.094 29.700 0.457 0.000 0.923 11 E HN 0.497 nan 8.360 nan 0.000 0.468 12 K N 2.061 122.513 120.400 0.087 0.000 2.453 12 K HA 0.078 4.798 4.320 0.666 0.000 0.280 12 K C 0.946 177.527 176.600 -0.030 0.000 1.045 12 K CA 1.173 57.482 56.287 0.036 0.000 1.059 12 K CB -0.254 32.265 32.500 0.031 0.000 0.901 12 K HN 0.641 nan 8.250 nan 0.000 0.475 13 G N 3.594 112.387 108.800 -0.013 0.000 2.189 13 G HA2 -0.278 4.082 3.960 0.666 0.000 0.267 13 G HA3 -0.278 4.082 3.960 0.666 0.000 0.267 13 G C -0.048 174.802 174.900 -0.084 0.000 0.975 13 G CA 0.305 45.379 45.100 -0.044 0.000 0.644 13 G HN 0.569 nan 8.290 nan 0.000 0.537 14 R N 0.541 120.991 120.500 -0.082 0.000 2.500 14 R HA 0.728 5.467 4.340 0.666 0.000 0.275 14 R C 0.622 176.988 176.300 0.109 0.000 1.051 14 R CA 0.506 56.508 56.100 -0.164 0.000 1.088 14 R CB 1.382 31.469 30.300 -0.355 0.000 1.063 14 R HN 0.774 nan 8.270 nan 0.000 0.511 15 S N -0.225 115.523 115.700 0.080 0.000 2.794 15 S HA 0.139 5.008 4.470 0.666 0.000 0.299 15 S C 0.754 175.440 174.600 0.144 0.000 1.179 15 S CA -0.775 57.565 58.200 0.234 0.000 0.838 15 S CB 0.437 63.727 63.200 0.150 0.000 1.206 15 S HN 0.669 nan 8.310 nan 0.000 0.523 16 Y N 2.126 122.337 120.300 -0.147 0.000 2.062 16 Y HA -0.295 4.654 4.550 0.665 0.000 0.276 16 Y C 2.430 178.267 175.900 -0.105 0.000 1.189 16 Y CA 2.810 60.624 58.100 -0.477 0.000 1.130 16 Y CB -0.763 37.511 38.460 -0.310 0.000 0.959 16 Y HN 0.914 nan 8.280 nan 0.000 0.499 17 E N -0.621 119.383 120.200 -0.327 0.000 2.085 17 E HA -0.252 4.497 4.350 0.666 0.000 0.194 17 E C 1.699 178.100 176.600 -0.331 0.000 0.994 17 E CA 1.620 57.790 56.400 -0.383 0.000 0.801 17 E CB -0.671 28.972 29.700 -0.094 0.000 0.743 17 E HN 0.598 nan 8.360 nan 0.000 0.453 18 D N 0.410 120.634 120.400 -0.293 0.000 2.117 18 D HA -0.129 4.911 4.640 0.666 0.000 0.197 18 D C 1.857 177.964 176.300 -0.322 0.000 0.987 18 D CA 1.172 54.968 54.000 -0.341 0.000 0.829 18 D CB -0.271 40.117 40.800 -0.687 0.000 0.961 18 D HN 0.264 nan 8.370 nan 0.000 0.460 19 F N 0.876 120.768 119.950 -0.097 0.000 2.259 19 F HA -0.072 4.855 4.527 0.667 0.000 0.298 19 F C 2.640 178.096 175.800 -0.573 0.000 1.088 19 F CA 0.443 58.338 58.000 -0.174 0.000 1.358 19 F CB -0.394 38.701 39.000 0.158 0.000 1.040 19 F HN -0.142 nan 8.300 nan 0.000 0.505 20 Q N 1.120 120.680 119.800 -0.401 0.000 2.170 20 Q HA -0.162 4.578 4.340 0.666 0.000 0.203 20 Q C 1.865 177.670 176.000 -0.326 0.000 0.976 20 Q CA 1.669 57.193 55.803 -0.465 0.000 0.858 20 Q CB -0.184 28.231 28.738 -0.539 0.000 0.907 20 Q HN 0.283 nan 8.270 nan 0.000 0.433 21 K N -0.947 119.273 120.400 -0.299 0.000 2.097 21 K HA -0.076 4.644 4.320 0.666 0.000 0.205 21 K C 1.942 178.259 176.600 -0.473 0.000 1.050 21 K CA 1.334 57.483 56.287 -0.229 0.000 0.938 21 K CB 0.012 32.466 32.500 -0.077 0.000 0.718 21 K HN 0.074 nan 8.250 nan 0.000 0.442 22 V N 0.618 120.067 119.914 -0.774 0.000 2.307 22 V HA -0.270 4.249 4.120 0.666 0.000 0.245 22 V C 2.026 177.794 176.094 -0.544 0.000 1.045 22 V CA 1.677 63.383 62.300 -0.990 0.000 1.024 22 V CB -0.649 30.616 31.823 -0.930 0.000 0.651 22 V HN 0.259 nan 8.190 nan 0.000 0.449 23 Y N 2.293 122.205 120.300 -0.646 0.000 2.102 23 Y HA -0.328 4.621 4.550 0.665 0.000 0.280 23 Y C 2.483 178.193 175.900 -0.316 0.000 1.178 23 Y CA 2.322 60.096 58.100 -0.543 0.000 1.146 23 Y CB -0.499 37.499 38.460 -0.771 0.000 0.968 23 Y HN 0.301 nan 8.280 nan 0.000 0.504 24 N N 0.217 118.926 118.700 0.014 0.000 2.188 24 N HA -0.139 5.001 4.740 0.666 0.000 0.184 24 N C 1.976 177.460 175.510 -0.045 0.000 1.018 24 N CA 1.443 54.523 53.050 0.048 0.000 0.858 24 N CB -0.825 37.691 38.487 0.048 0.000 0.989 24 N HN 0.542 nan 8.380 nan 0.000 0.426 25 A N 0.972 123.745 122.820 -0.078 0.000 1.902 25 A HA -0.047 4.673 4.320 0.666 0.000 0.217 25 A C 2.295 179.822 177.584 -0.095 0.000 1.181 25 A CA 0.874 52.892 52.037 -0.031 0.000 0.623 25 A CB -0.639 18.436 19.000 0.123 0.000 0.818 25 A HN 0.213 nan 8.150 nan 0.000 0.443 26 I N -0.218 120.256 120.570 -0.161 0.000 2.179 26 I HA -0.282 4.287 4.170 0.666 0.000 0.242 26 I C 2.966 179.049 176.117 -0.057 0.000 1.088 26 I CA 1.117 62.360 61.300 -0.095 0.000 1.357 26 I CB -0.339 37.544 38.000 -0.195 0.000 1.051 26 I HN 0.351 nan 8.210 nan 0.000 0.409 27 A N 0.803 123.506 122.820 -0.195 0.000 1.902 27 A HA -0.140 4.579 4.320 0.666 0.000 0.217 27 A C 2.295 179.869 177.584 -0.017 0.000 1.181 27 A CA 1.373 53.325 52.037 -0.143 0.000 0.623 27 A CB -0.810 18.082 19.000 -0.180 0.000 0.818 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 L N -0.796 120.419 121.223 -0.014 0.000 2.093 28 L HA -0.164 4.576 4.340 0.666 0.000 0.208 28 L C 2.619 179.497 176.870 0.013 0.000 1.085 28 L CA 1.832 56.676 54.840 0.007 0.000 0.755 28 L CB -0.329 41.729 42.059 -0.002 0.000 0.904 28 L HN 0.425 nan 8.230 nan 0.000 0.435 29 K N 0.460 120.853 120.400 -0.011 0.000 2.097 29 K HA -0.137 4.583 4.320 0.666 0.000 0.205 29 K C 2.160 178.875 176.600 0.193 0.000 1.050 29 K CA 0.952 57.212 56.287 -0.045 0.000 0.938 29 K CB 0.009 32.273 32.500 -0.393 0.000 0.718 29 K HN 0.222 nan 8.250 nan 0.000 0.442 30 L N 0.543 121.947 121.223 0.303 0.000 2.042 30 L HA -0.201 4.539 4.340 0.666 0.000 0.210 30 L C 2.721 179.697 176.870 0.177 0.000 1.076 30 L CA 1.277 56.270 54.840 0.255 0.000 0.749 30 L CB -0.344 41.772 42.059 0.095 0.000 0.893 30 L HN 0.198 nan 8.230 nan 0.000 0.432 31 R N -0.315 120.256 120.500 0.118 0.000 2.081 31 R HA -0.203 4.537 4.340 0.666 0.000 0.235 31 R C 2.232 178.597 176.300 0.108 0.000 1.131 31 R CA 1.623 57.783 56.100 0.099 0.000 0.960 31 R CB -0.124 30.219 30.300 0.071 0.000 0.856 31 R HN 0.271 nan 8.270 nan 0.000 0.436 32 E N 0.988 121.245 120.200 0.095 0.000 2.046 32 E HA -0.113 4.636 4.350 0.666 0.000 0.190 32 E C -0.072 176.593 176.600 0.109 0.000 0.982 32 E CA 1.191 57.637 56.400 0.077 0.000 0.800 32 E CB 0.022 29.739 29.700 0.028 0.000 0.756 32 E HN 0.060 nan 8.360 nan 0.000 0.449 33 D N 1.498 121.995 120.400 0.162 0.000 2.896 33 D HA 0.009 5.048 4.640 0.666 0.000 0.240 33 D C -0.118 176.340 176.300 0.263 0.000 1.193 33 D CA 0.175 54.312 54.000 0.229 0.000 0.983 33 D CB 0.184 41.169 40.800 0.309 0.000 1.074 33 D HN 0.363 nan 8.370 nan 0.000 0.496 34 D N -0.657 119.840 120.400 0.161 0.000 2.347 34 D HA -0.116 4.923 4.640 0.666 0.000 0.213 34 D C 0.959 177.237 176.300 -0.036 0.000 0.985 34 D CA 0.388 54.472 54.000 0.139 0.000 0.879 34 D CB 0.127 41.044 40.800 0.195 0.000 0.919 34 D HN 0.310 nan 8.370 nan 0.000 0.526 35 E N -0.660 119.413 120.200 -0.212 0.000 2.299 35 E HA -0.080 4.670 4.350 0.666 0.000 0.193 35 E C 0.078 176.381 176.600 -0.495 0.000 0.998 35 E CA -0.258 55.682 56.400 -0.767 0.000 0.851 35 E CB -0.157 29.227 29.700 -0.527 0.000 0.795 35 E HN 0.314 nan 8.360 nan 0.000 0.492 36 Y N 2.557 122.652 120.300 -0.341 0.000 2.811 36 Y HA -0.137 4.811 4.550 0.664 0.000 0.334 36 Y C 0.381 176.089 175.900 -0.322 0.000 1.247 36 Y CA 0.287 58.151 58.100 -0.392 0.000 1.526 36 Y CB 0.239 38.201 38.460 -0.831 0.000 1.284 36 Y HN -0.020 nan 8.280 nan 0.000 0.586 37 D N 4.449 124.255 120.400 -0.990 0.000 2.746 37 D HA -0.299 4.740 4.640 0.666 0.000 0.241 37 D C -0.322 175.795 176.300 -0.305 0.000 1.140 37 D CA 1.532 55.094 54.000 -0.729 0.000 0.707 37 D CB -1.630 38.644 40.800 -0.878 0.000 1.034 37 D HN 0.914 nan 8.370 nan 0.000 0.423 38 N N -0.165 118.403 118.700 -0.219 0.000 2.725 38 N HA -0.301 4.839 4.740 0.666 0.000 0.251 38 N C -0.087 175.494 175.510 0.117 0.000 1.031 38 N CA 0.920 53.955 53.050 -0.026 0.000 0.720 38 N CB -1.288 37.209 38.487 0.017 0.000 0.930 38 N HN 0.566 nan 8.380 nan 0.000 0.543 39 Y N -4.248 116.021 120.300 -0.053 0.000 4.841 39 Y HA -0.335 4.615 4.550 0.666 0.000 0.242 39 Y C 1.451 177.346 175.900 -0.008 0.000 1.002 39 Y CA 0.768 58.861 58.100 -0.011 0.000 2.011 39 Y CB -1.975 36.487 38.460 0.004 0.000 1.554 39 Y HN 0.426 nan 8.280 nan 0.000 0.618 40 I N -0.084 120.511 120.570 0.041 0.000 2.286 40 I HA -0.064 4.505 4.170 0.666 0.000 0.248 40 I C 1.809 177.962 176.117 0.060 0.000 1.115 40 I CA 1.448 62.769 61.300 0.036 0.000 1.392 40 I CB -0.573 37.422 38.000 -0.008 0.000 1.065 40 I HN 0.552 nan 8.210 nan 0.000 0.418 41 G N -0.460 108.370 108.800 0.051 0.000 2.796 41 G HA2 -0.301 4.059 3.960 0.666 0.000 0.571 41 G HA3 -0.301 4.059 3.960 0.666 0.000 0.571 41 G C -0.173 174.798 174.900 0.118 0.000 1.370 41 G CA -0.191 44.971 45.100 0.104 0.000 0.856 41 G HN 0.178 nan 8.290 nan 0.000 0.538 42 Y N 1.569 121.880 120.300 0.018 0.000 2.490 42 Y HA 0.235 5.183 4.550 0.664 0.000 0.281 42 Y C 2.745 178.492 175.900 -0.255 0.000 1.174 42 Y CA 1.375 59.323 58.100 -0.254 0.000 1.295 42 Y CB 0.135 38.149 38.460 -0.742 0.000 1.062 42 Y HN 0.776 nan 8.280 nan 0.000 0.522 43 G N 1.422 110.210 108.800 -0.019 0.000 2.459 43 G HA2 -0.234 4.126 3.960 0.666 0.000 0.217 43 G HA3 -0.234 4.126 3.960 0.666 0.000 0.217 43 G C -0.625 174.272 174.900 -0.006 0.000 1.183 43 G CA 0.841 45.916 45.100 -0.042 0.000 0.776 43 G HN 0.271 nan 8.290 nan 0.000 0.552 44 P HA -0.062 nan 4.420 nan 0.000 0.215 44 P C 2.161 179.503 177.300 0.070 0.000 1.157 44 P CA 0.755 63.889 63.100 0.056 0.000 0.868 44 P CB -0.170 31.567 31.700 0.061 0.000 0.788 45 V N -0.611 119.349 119.914 0.078 0.000 2.490 45 V HA -0.197 4.322 4.120 0.666 0.000 0.250 45 V C 2.106 178.205 176.094 0.009 0.000 1.061 45 V CA 1.594 63.934 62.300 0.067 0.000 1.064 45 V CB -1.052 30.836 31.823 0.108 0.000 0.670 45 V HN 0.011 nan 8.190 nan 0.000 0.461 46 L N -0.985 120.213 121.223 -0.043 0.000 2.109 46 L HA -0.098 4.641 4.340 0.666 0.000 0.207 46 L C 2.446 179.349 176.870 0.056 0.000 1.086 46 L CA 1.134 55.938 54.840 -0.061 0.000 0.760 46 L CB -0.520 41.434 42.059 -0.175 0.000 0.910 46 L HN 0.232 nan 8.230 nan 0.000 0.437 47 V N -0.157 119.816 119.914 0.097 0.000 2.295 47 V HA -0.300 4.220 4.120 0.666 0.000 0.246 47 V C 2.643 178.921 176.094 0.308 0.000 1.049 47 V CA 1.814 64.246 62.300 0.219 0.000 1.024 47 V CB -0.663 31.241 31.823 0.134 0.000 0.648 47 V HN 0.444 nan 8.190 nan 0.000 0.447 48 R N -0.416 120.212 120.500 0.214 0.000 2.081 48 R HA -0.178 4.562 4.340 0.666 0.000 0.235 48 R C 2.303 178.650 176.300 0.077 0.000 1.131 48 R CA 1.719 57.951 56.100 0.220 0.000 0.960 48 R CB -0.368 29.973 30.300 0.068 0.000 0.856 48 R HN 0.443 nan 8.270 nan 0.000 0.436 49 L N 0.721 121.940 121.223 -0.006 0.000 2.012 49 L HA -0.129 4.610 4.340 0.666 0.000 0.210 49 L C 2.257 179.120 176.870 -0.012 0.000 1.073 49 L CA 2.279 57.039 54.840 -0.133 0.000 0.748 49 L CB -0.784 41.149 42.059 -0.209 0.000 0.891 49 L HN 0.222 nan 8.230 nan 0.000 0.431 50 A N -0.391 122.518 122.820 0.147 0.000 1.908 50 A HA -0.284 4.435 4.320 0.666 0.000 0.218 50 A C 2.278 180.038 177.584 0.293 0.000 1.181 50 A CA 1.882 54.053 52.037 0.222 0.000 0.627 50 A CB -1.455 17.722 19.000 0.294 0.000 0.818 50 A HN 0.844 nan 8.150 nan 0.000 0.445 51 W N -0.066 121.381 121.300 0.245 0.000 2.379 51 W HA -0.184 4.881 4.660 0.674 0.000 0.307 51 W C 1.813 178.532 176.519 0.333 0.000 1.200 51 W CA 1.648 59.176 57.345 0.304 0.000 1.297 51 W CB -0.693 29.012 29.460 0.408 0.000 1.140 51 W HN 0.573 nan 8.180 nan 0.000 0.507 52 H N 1.070 119.932 119.070 -0.347 0.000 2.423 52 H HA -0.144 4.849 4.556 0.728 0.000 0.297 52 H C 2.215 177.413 175.328 -0.217 0.000 1.075 52 H CA 1.739 57.475 56.048 -0.520 0.000 1.342 52 H CB 0.102 29.639 29.762 -0.375 0.000 1.395 52 H HN 0.297 nan 8.280 nan 0.000 0.530 53 I N -1.420 119.159 120.570 0.015 0.000 2.676 53 I HA -0.057 4.513 4.170 0.666 0.000 0.259 53 I C 1.913 178.108 176.117 0.129 0.000 1.194 53 I CA 1.017 62.366 61.300 0.082 0.000 1.473 53 I CB 0.010 38.075 38.000 0.107 0.000 1.096 53 I HN -0.099 nan 8.210 nan 0.000 0.443 54 S N 1.159 116.937 115.700 0.129 0.000 2.439 54 S HA 0.191 5.061 4.470 0.666 0.000 0.224 54 S C 1.943 176.663 174.600 0.199 0.000 1.029 54 S CA 0.708 59.005 58.200 0.161 0.000 0.946 54 S CB -0.434 62.868 63.200 0.170 0.000 0.797 54 S HN 0.674 nan 8.310 nan 0.000 0.504 55 G N 1.847 110.704 108.800 0.094 0.000 2.848 55 G HA2 -0.054 4.306 3.960 0.666 0.000 0.208 55 G HA3 -0.054 4.306 3.960 0.666 0.000 0.208 55 G C 1.293 176.219 174.900 0.043 0.000 1.152 55 G CA 1.089 46.223 45.100 0.057 0.000 0.789 55 G HN 0.597 nan 8.290 nan 0.000 0.531 56 T N -3.536 111.056 114.554 0.063 0.000 3.118 56 T HA -0.031 4.718 4.350 0.666 0.000 0.260 56 T C 0.920 175.722 174.700 0.170 0.000 1.139 56 T CA -0.577 61.576 62.100 0.088 0.000 1.085 56 T CB -0.093 68.831 68.868 0.094 0.000 0.934 56 T HN 0.207 nan 8.240 nan 0.000 0.518 57 W N 2.973 124.293 121.300 0.032 0.000 2.170 57 W HA 0.400 5.449 4.660 0.649 0.000 0.342 57 W C -0.560 175.955 176.519 -0.005 0.000 1.294 57 W CA -0.465 56.900 57.345 0.034 0.000 1.246 57 W CB 0.355 29.846 29.460 0.052 0.000 1.156 57 W HN 0.025 nan 8.180 nan 0.000 0.572 58 D N 4.776 124.783 120.400 -0.654 0.000 2.505 58 D HA 0.082 5.122 4.640 0.666 0.000 0.250 58 D C 0.959 176.496 176.300 -1.272 0.000 1.164 58 D CA -0.436 53.134 54.000 -0.717 0.000 0.870 58 D CB 1.358 41.983 40.800 -0.291 0.000 1.160 58 D HN 0.580 nan 8.370 nan 0.000 0.549 59 K N 2.667 122.136 120.400 -1.551 0.000 2.281 59 K HA -0.185 4.534 4.320 0.666 0.000 0.203 59 K C 0.672 176.845 176.600 -0.712 0.000 1.046 59 K CA 1.219 56.665 56.287 -1.401 0.000 0.938 59 K CB -0.193 31.714 32.500 -0.988 0.000 0.737 59 K HN 0.424 nan 8.250 nan 0.000 0.458 60 H N 1.367 120.191 119.070 -0.411 0.000 2.395 60 H HA -0.060 4.887 4.556 0.652 0.000 0.299 60 H C 0.806 176.024 175.328 -0.185 0.000 1.070 60 H CA 1.655 57.563 56.048 -0.234 0.000 1.356 60 H CB 0.113 29.759 29.762 -0.193 0.000 1.401 60 H HN 0.666 nan 8.280 nan 0.000 0.524 61 D N -2.007 118.331 120.400 -0.103 0.000 2.539 61 D HA 0.010 5.050 4.640 0.666 0.000 0.232 61 D C -0.037 176.210 176.300 -0.089 0.000 1.256 61 D CA -0.278 53.674 54.000 -0.079 0.000 0.810 61 D CB -0.608 40.161 40.800 -0.053 0.000 1.090 61 D HN 0.083 nan 8.370 nan 0.000 0.519 62 N N 0.866 119.488 118.700 -0.130 0.000 2.710 62 N HA -0.198 4.942 4.740 0.666 0.000 0.249 62 N C -0.684 174.878 175.510 0.087 0.000 1.059 62 N CA 1.292 54.370 53.050 0.045 0.000 0.720 62 N CB -1.571 36.977 38.487 0.102 0.000 0.983 62 N HN 0.586 nan 8.380 nan 0.000 0.544 63 T N -3.089 111.476 114.554 0.017 0.000 2.874 63 T HA 0.682 5.431 4.350 0.666 0.000 0.281 63 T C 1.311 176.126 174.700 0.192 0.000 0.994 63 T CA 0.141 62.301 62.100 0.100 0.000 1.015 63 T CB 1.552 70.441 68.868 0.035 0.000 1.028 63 T HN 1.105 nan 8.240 nan 0.000 0.523 64 G N 0.189 109.126 108.800 0.227 0.000 2.601 64 G HA2 0.328 4.688 3.960 0.666 0.000 0.252 64 G HA3 0.328 4.688 3.960 0.666 0.000 0.252 64 G C 0.408 175.535 174.900 0.379 0.000 1.294 64 G CA 0.096 45.353 45.100 0.261 0.000 0.912 64 G HN 2.781 nan 8.290 nan 0.000 0.574 65 G N -2.893 106.120 108.800 0.355 0.000 2.756 65 G HA2 0.300 4.660 3.960 0.666 0.000 0.678 65 G HA3 0.300 4.660 3.960 0.666 0.000 0.678 65 G C 1.207 176.231 174.900 0.206 0.000 1.349 65 G CA 1.175 46.441 45.100 0.278 0.000 0.847 65 G HN 2.483 nan 8.290 nan 0.000 0.548 66 S N -1.077 114.708 115.700 0.142 0.000 2.423 66 S HA -0.117 4.752 4.470 0.666 0.000 0.231 66 S C 1.936 176.627 174.600 0.151 0.000 1.014 66 S CA 1.905 60.199 58.200 0.157 0.000 0.965 66 S CB -0.342 62.928 63.200 0.116 0.000 0.785 66 S HN 1.414 nan 8.310 nan 0.000 0.495 67 Y N 2.857 123.145 120.300 -0.020 0.000 2.114 67 Y HA -0.075 4.872 4.550 0.662 0.000 0.282 67 Y C 2.361 178.205 175.900 -0.092 0.000 1.165 67 Y CA 1.662 59.696 58.100 -0.110 0.000 1.148 67 Y CB -0.907 37.402 38.460 -0.251 0.000 0.972 67 Y HN 0.363 nan 8.280 nan 0.000 0.504 68 G N -1.645 107.203 108.800 0.080 0.000 2.880 68 G HA2 0.207 4.567 3.960 0.666 0.000 0.209 68 G HA3 0.207 4.567 3.960 0.666 0.000 0.209 68 G C 1.225 176.182 174.900 0.096 0.000 1.157 68 G CA 0.297 45.430 45.100 0.054 0.000 0.779 68 G HN 0.922 nan 8.290 nan 0.000 0.539 69 G N 0.355 109.241 108.800 0.143 0.000 2.198 69 G HA2 -0.309 4.050 3.960 0.666 0.000 0.260 69 G HA3 -0.309 4.050 3.960 0.666 0.000 0.260 69 G C 1.166 176.269 174.900 0.339 0.000 1.025 69 G CA 1.429 46.666 45.100 0.229 0.000 0.769 69 G HN 1.113 nan 8.290 nan 0.000 0.507 70 T N -3.370 111.394 114.554 0.349 0.000 3.085 70 T HA -0.041 4.708 4.350 0.666 0.000 0.263 70 T C 1.789 176.689 174.700 0.333 0.000 1.127 70 T CA 1.373 63.706 62.100 0.389 0.000 1.103 70 T CB -0.135 68.966 68.868 0.388 0.000 0.921 70 T HN 0.706 nan 8.240 nan 0.000 0.510 71 Y N 3.417 123.853 120.300 0.227 0.000 2.384 71 Y HA -0.158 4.786 4.550 0.657 0.000 0.289 71 Y C 2.465 178.435 175.900 0.117 0.000 1.152 71 Y CA 1.353 59.520 58.100 0.113 0.000 1.258 71 Y CB -0.299 38.113 38.460 -0.081 0.000 0.979 71 Y HN 0.291 nan 8.280 nan 0.000 0.549 72 R N -0.927 119.652 120.500 0.132 0.000 2.285 72 R HA -0.080 4.659 4.340 0.666 0.000 0.213 72 R C -0.510 175.713 176.300 -0.129 0.000 1.068 72 R CA 0.433 56.501 56.100 -0.054 0.000 1.004 72 R CB -0.792 29.500 30.300 -0.013 0.000 0.873 72 R HN 0.190 nan 8.270 nan 0.000 0.467 73 F N 2.282 122.289 119.950 0.094 0.000 2.397 73 F HA 0.238 5.161 4.527 0.660 0.000 0.331 73 F C 1.631 177.161 175.800 -0.450 0.000 1.090 73 F CA -1.506 56.471 58.000 -0.038 0.000 1.065 73 F CB 1.681 40.660 39.000 -0.034 0.000 1.184 73 F HN -0.136 nan 8.300 nan 0.000 0.499 74 K N 2.033 122.159 120.400 -0.457 0.000 2.103 74 K HA -0.221 4.498 4.320 0.666 0.000 0.207 74 K C 1.756 177.814 176.600 -0.904 0.000 1.048 74 K CA 1.932 57.381 56.287 -1.397 0.000 0.930 74 K CB -0.119 31.997 32.500 -0.641 0.000 0.716 74 K HN 0.658 nan 8.250 nan 0.000 0.444 75 K N 0.992 121.147 120.400 -0.409 0.000 2.032 75 K HA -0.240 4.480 4.320 0.666 0.000 0.209 75 K C 2.184 178.641 176.600 -0.240 0.000 1.048 75 K CA 2.063 58.197 56.287 -0.255 0.000 0.927 75 K CB -0.043 32.377 32.500 -0.135 0.000 0.712 75 K HN 0.422 nan 8.250 nan 0.000 0.441 76 E N -0.307 119.766 120.200 -0.212 0.000 2.086 76 E HA -0.127 4.622 4.350 0.666 0.000 0.190 76 E C 1.894 178.389 176.600 -0.175 0.000 0.975 76 E CA 0.883 57.220 56.400 -0.104 0.000 0.813 76 E CB -0.188 29.532 29.700 0.032 0.000 0.768 76 E HN 0.483 nan 8.360 nan 0.000 0.457 77 F N 0.075 119.793 119.950 -0.388 0.000 2.365 77 F HA 0.070 4.996 4.527 0.665 0.000 0.300 77 F C 1.381 177.042 175.800 -0.231 0.000 1.090 77 F CA 0.337 57.965 58.000 -0.619 0.000 1.408 77 F CB -0.152 38.220 39.000 -1.046 0.000 1.060 77 F HN -0.107 nan 8.300 nan 0.000 0.534 78 N N 0.610 119.157 118.700 -0.254 0.000 2.322 78 N HA -0.046 5.094 4.740 0.666 0.000 0.194 78 N C -0.337 175.155 175.510 -0.030 0.000 1.126 78 N CA 0.226 53.230 53.050 -0.076 0.000 0.845 78 N CB -0.575 37.808 38.487 -0.172 0.000 0.976 78 N HN 0.317 nan 8.380 nan 0.000 0.475 79 D N 1.548 121.938 120.400 -0.016 0.000 2.487 79 D HA 0.001 5.040 4.640 0.666 0.000 0.243 79 D C -1.428 174.906 176.300 0.057 0.000 1.154 79 D CA -1.490 52.521 54.000 0.018 0.000 0.876 79 D CB 1.364 42.186 40.800 0.036 0.000 1.161 79 D HN 0.032 nan 8.370 nan 0.000 0.478 80 P HA -0.115 nan 4.420 nan 0.000 0.217 80 P C 1.184 178.540 177.300 0.094 0.000 1.148 80 P CA 0.955 64.093 63.100 0.064 0.000 0.828 80 P CB 0.207 31.935 31.700 0.046 0.000 0.783 81 S N -0.890 114.864 115.700 0.089 0.000 2.442 81 S HA -0.082 4.787 4.470 0.666 0.000 0.236 81 S C 1.322 176.058 174.600 0.227 0.000 1.007 81 S CA 0.968 59.240 58.200 0.120 0.000 0.965 81 S CB -0.736 62.474 63.200 0.017 0.000 0.773 81 S HN 0.243 nan 8.310 nan 0.000 0.504 82 N N 1.280 120.108 118.700 0.213 0.000 2.235 82 N HA 0.289 5.428 4.740 0.666 0.000 0.209 82 N C -0.041 175.591 175.510 0.202 0.000 1.122 82 N CA -0.025 53.193 53.050 0.280 0.000 0.845 82 N CB 0.187 38.877 38.487 0.339 0.000 1.004 82 N HN 0.291 nan 8.380 nan 0.000 0.499 83 A N -0.039 122.875 122.820 0.157 0.000 2.548 83 A HA 0.455 5.175 4.320 0.666 0.000 0.247 83 A C 1.458 179.101 177.584 0.098 0.000 1.067 83 A CA 0.858 52.966 52.037 0.119 0.000 0.757 83 A CB -0.312 18.747 19.000 0.097 0.000 0.996 83 A HN 0.438 nan 8.150 nan 0.000 0.504 84 G N 1.259 110.108 108.800 0.082 0.000 2.259 84 G HA2 -0.239 4.120 3.960 0.666 0.000 0.217 84 G HA3 -0.239 4.120 3.960 0.666 0.000 0.217 84 G C 0.845 175.792 174.900 0.078 0.000 1.001 84 G CA 0.276 45.404 45.100 0.047 0.000 0.627 84 G HN 0.738 nan 8.290 nan 0.000 0.501 85 L N 0.833 122.117 121.223 0.101 0.000 2.376 85 L HA 0.001 4.741 4.340 0.666 0.000 0.219 85 L C 2.869 179.836 176.870 0.162 0.000 1.133 85 L CA 1.536 56.425 54.840 0.081 0.000 0.816 85 L CB -0.306 41.766 42.059 0.021 0.000 0.933 85 L HN 0.314 nan 8.230 nan 0.000 0.449 86 Q N -0.064 119.849 119.800 0.188 0.000 2.197 86 Q HA -0.198 4.541 4.340 0.666 0.000 0.207 86 Q C 1.921 178.029 176.000 0.180 0.000 0.984 86 Q CA 1.383 57.286 55.803 0.166 0.000 0.869 86 Q CB -0.300 28.477 28.738 0.065 0.000 0.906 86 Q HN 0.474 nan 8.270 nan 0.000 0.426 87 N N -0.252 118.539 118.700 0.153 0.000 2.166 87 N HA -0.106 5.033 4.740 0.666 0.000 0.186 87 N C 1.793 177.385 175.510 0.137 0.000 1.019 87 N CA 1.477 54.623 53.050 0.160 0.000 0.856 87 N CB -0.429 38.164 38.487 0.176 0.000 0.993 87 N HN 0.425 nan 8.380 nan 0.000 0.426 88 G N 0.241 109.099 108.800 0.098 0.000 2.402 88 G HA2 -0.215 4.145 3.960 0.666 0.000 0.216 88 G HA3 -0.215 4.145 3.960 0.666 0.000 0.216 88 G C 1.386 176.337 174.900 0.085 0.000 1.162 88 G CA 0.055 45.172 45.100 0.028 0.000 0.777 88 G HN 0.261 nan 8.290 nan 0.000 0.539 89 F N 1.433 121.384 119.950 0.001 0.000 2.134 89 F HA 0.023 4.950 4.527 0.666 0.000 0.299 89 F C 2.578 178.406 175.800 0.046 0.000 1.097 89 F CA 2.000 60.032 58.000 0.054 0.000 1.264 89 F CB 0.003 39.076 39.000 0.123 0.000 1.001 89 F HN 0.104 nan 8.300 nan 0.000 0.479 90 K N -0.392 120.105 120.400 0.161 0.000 2.057 90 K HA -0.261 4.458 4.320 0.666 0.000 0.207 90 K C 2.275 178.804 176.600 -0.117 0.000 1.049 90 K CA 1.802 58.105 56.287 0.026 0.000 0.931 90 K CB -0.694 31.850 32.500 0.074 0.000 0.714 90 K HN 0.353 nan 8.250 nan 0.000 0.440 91 F N 1.628 121.380 119.950 -0.332 0.000 2.126 91 F HA -0.171 4.756 4.527 0.667 0.000 0.299 91 F C 1.617 177.195 175.800 -0.371 0.000 1.096 91 F CA 1.453 59.138 58.000 -0.525 0.000 1.255 91 F CB -0.067 38.437 39.000 -0.827 0.000 0.997 91 F HN -0.024 nan 8.300 nan 0.000 0.479 92 L N -0.178 121.000 121.223 -0.073 0.000 2.395 92 L HA -0.082 4.658 4.340 0.666 0.000 0.218 92 L C 2.192 178.899 176.870 -0.272 0.000 1.130 92 L CA 0.602 55.356 54.840 -0.143 0.000 0.826 92 L CB -0.679 41.346 42.059 -0.057 0.000 0.941 92 L HN 0.183 nan 8.230 nan 0.000 0.451 93 E N 0.758 120.757 120.200 -0.334 0.000 2.065 93 E HA -0.233 4.517 4.350 0.666 0.000 0.201 93 E C -0.634 175.846 176.600 -0.199 0.000 1.016 93 E CA 1.745 57.976 56.400 -0.280 0.000 0.818 93 E CB -0.867 28.693 29.700 -0.233 0.000 0.749 93 E HN 0.440 nan 8.360 nan 0.000 0.453 94 P HA -0.111 nan 4.420 nan 0.000 0.221 94 P C 1.342 178.535 177.300 -0.179 0.000 1.150 94 P CA 0.994 63.969 63.100 -0.208 0.000 0.800 94 P CB -0.039 31.512 31.700 -0.249 0.000 0.787 95 I N -0.280 120.177 120.570 -0.187 0.000 2.202 95 I HA -0.215 4.354 4.170 0.666 0.000 0.242 95 I C 2.581 178.703 176.117 0.010 0.000 1.091 95 I CA 1.616 62.870 61.300 -0.077 0.000 1.368 95 I CB -1.917 36.000 38.000 -0.139 0.000 1.058 95 I HN 0.127 nan 8.210 nan 0.000 0.410 96 H N 0.806 119.772 119.070 -0.174 0.000 2.389 96 H HA -0.172 4.784 4.556 0.666 0.000 0.299 96 H C 2.381 177.598 175.328 -0.185 0.000 1.081 96 H CA 1.272 57.204 56.048 -0.194 0.000 1.345 96 H CB 0.366 29.997 29.762 -0.218 0.000 1.393 96 H HN 0.179 nan 8.280 nan 0.000 0.520 97 K N 0.755 121.113 120.400 -0.070 0.000 2.057 97 K HA -0.194 4.525 4.320 0.666 0.000 0.207 97 K C 2.146 178.633 176.600 -0.188 0.000 1.049 97 K CA 1.717 57.920 56.287 -0.140 0.000 0.931 97 K CB 0.044 32.461 32.500 -0.138 0.000 0.714 97 K HN 0.339 nan 8.250 nan 0.000 0.440 98 E N -0.765 119.283 120.200 -0.253 0.000 2.150 98 E HA -0.121 4.628 4.350 0.666 0.000 0.193 98 E C -0.357 175.813 176.600 -0.715 0.000 0.985 98 E CA 0.765 56.858 56.400 -0.511 0.000 0.814 98 E CB 0.204 29.502 29.700 -0.669 0.000 0.752 98 E HN 0.202 nan 8.360 nan 0.000 0.466 99 F N 0.420 120.235 119.950 -0.224 0.000 2.471 99 F HA 0.300 5.227 4.527 0.666 0.000 0.318 99 F C -1.933 173.529 175.800 -0.564 0.000 1.308 99 F CA -2.026 55.682 58.000 -0.488 0.000 1.162 99 F CB 1.637 40.212 39.000 -0.708 0.000 1.383 99 F HN -0.008 nan 8.300 nan 0.000 0.552 100 P HA -0.128 nan 4.420 nan 0.000 0.233 100 P C 1.383 178.666 177.300 -0.028 0.000 1.167 100 P CA 1.020 64.051 63.100 -0.116 0.000 0.770 100 P CB -0.065 31.583 31.700 -0.087 0.000 0.837 101 W N -0.339 121.015 121.300 0.089 0.000 2.678 101 W HA 0.179 5.239 4.660 0.667 0.000 0.256 101 W C 0.707 177.294 176.519 0.113 0.000 1.280 101 W CA -0.488 56.901 57.345 0.074 0.000 1.345 101 W CB -1.199 28.286 29.460 0.041 0.000 1.118 101 W HN -0.162 nan 8.180 nan 0.000 0.629 102 I N 3.905 124.301 120.570 -0.291 0.000 2.575 102 I HA 0.023 4.593 4.170 0.666 0.000 0.285 102 I C 1.150 177.297 176.117 0.050 0.000 1.085 102 I CA -0.091 61.112 61.300 -0.162 0.000 1.403 102 I CB 1.106 38.742 38.000 -0.606 0.000 1.409 102 I HN -0.108 nan 8.210 nan 0.000 0.557 103 S N 4.327 120.079 115.700 0.086 0.000 2.584 103 S HA 0.110 4.980 4.470 0.666 0.000 0.270 103 S C 0.997 175.493 174.600 -0.173 0.000 1.346 103 S CA -0.364 57.840 58.200 0.007 0.000 1.018 103 S CB 1.542 64.727 63.200 -0.024 0.000 0.899 103 S HN 0.733 nan 8.310 nan 0.000 0.542 104 S N 2.066 117.639 115.700 -0.212 0.000 2.368 104 S HA 0.001 4.871 4.470 0.666 0.000 0.225 104 S C 2.134 176.220 174.600 -0.857 0.000 1.030 104 S CA 1.252 59.088 58.200 -0.607 0.000 0.999 104 S CB -1.154 61.834 63.200 -0.355 0.000 0.844 104 S HN 0.959 nan 8.310 nan 0.000 0.459 105 G N 1.568 110.162 108.800 -0.343 0.000 2.422 105 G HA2 -0.207 4.153 3.960 0.666 0.000 0.218 105 G HA3 -0.207 4.153 3.960 0.666 0.000 0.218 105 G C 1.014 175.900 174.900 -0.023 0.000 1.146 105 G CA 0.952 45.983 45.100 -0.115 0.000 0.769 105 G HN 0.368 nan 8.290 nan 0.000 0.547 106 D N 0.023 120.424 120.400 0.001 0.000 2.117 106 D HA -0.089 4.951 4.640 0.666 0.000 0.197 106 D C 2.361 178.743 176.300 0.137 0.000 0.987 106 D CA 0.493 54.663 54.000 0.283 0.000 0.829 106 D CB -0.307 40.734 40.800 0.403 0.000 0.961 106 D HN 0.232 nan 8.370 nan 0.000 0.460 107 L N 0.023 121.121 121.223 -0.209 0.000 2.017 107 L HA -0.123 4.617 4.340 0.666 0.000 0.208 107 L C 1.917 178.702 176.870 -0.142 0.000 1.073 107 L CA 1.519 56.158 54.840 -0.335 0.000 0.745 107 L CB -0.647 41.009 42.059 -0.672 0.000 0.894 107 L HN -0.109 nan 8.230 nan 0.000 0.432 108 F N -0.148 119.776 119.950 -0.044 0.000 2.146 108 F HA -0.138 4.789 4.527 0.668 0.000 0.298 108 F C 2.892 178.706 175.800 0.024 0.000 1.096 108 F CA 1.108 59.099 58.000 -0.016 0.000 1.275 108 F CB -1.824 37.189 39.000 0.020 0.000 1.008 108 F HN 0.319 nan 8.300 nan 0.000 0.480 109 S N 0.250 116.111 115.700 0.268 0.000 2.383 109 S HA -0.140 4.729 4.470 0.666 0.000 0.227 109 S C 2.000 176.694 174.600 0.156 0.000 1.026 109 S CA 0.888 59.247 58.200 0.265 0.000 0.981 109 S CB -1.027 62.403 63.200 0.383 0.000 0.818 109 S HN 0.263 nan 8.310 nan 0.000 0.472 110 L N 2.862 124.054 121.223 -0.052 0.000 2.141 110 L HA 0.208 4.948 4.340 0.666 0.000 0.209 110 L C 2.403 179.116 176.870 -0.261 0.000 1.094 110 L CA 1.701 56.242 54.840 -0.497 0.000 0.763 110 L CB -1.444 40.130 42.059 -0.809 0.000 0.908 110 L HN 0.392 nan 8.230 nan 0.000 0.437 111 G N -0.930 107.793 108.800 -0.129 0.000 2.440 111 G HA2 -0.258 4.102 3.960 0.666 0.000 0.218 111 G HA3 -0.258 4.102 3.960 0.666 0.000 0.218 111 G C 1.522 176.401 174.900 -0.036 0.000 1.154 111 G CA 0.657 45.701 45.100 -0.095 0.000 0.767 111 G HN 0.578 nan 8.290 nan 0.000 0.552 112 G N 0.314 109.170 108.800 0.093 0.000 2.421 112 G HA2 -0.132 4.227 3.960 0.666 0.000 0.216 112 G HA3 -0.132 4.227 3.960 0.666 0.000 0.216 112 G C 1.800 176.860 174.900 0.268 0.000 1.171 112 G CA 1.197 46.447 45.100 0.249 0.000 0.775 112 G HN 0.321 nan 8.290 nan 0.000 0.543 113 V N 1.144 121.208 119.914 0.250 0.000 2.287 113 V HA -0.219 4.301 4.120 0.666 0.000 0.248 113 V C 3.191 179.350 176.094 0.108 0.000 1.053 113 V CA 2.463 64.906 62.300 0.237 0.000 1.027 113 V CB -1.029 30.923 31.823 0.215 0.000 0.646 113 V HN 0.410 nan 8.190 nan 0.000 0.447 114 T N 0.320 114.833 114.554 -0.068 0.000 2.708 114 T HA -0.175 4.574 4.350 0.666 0.000 0.266 114 T C 2.059 176.634 174.700 -0.208 0.000 1.037 114 T CA 1.657 63.551 62.100 -0.342 0.000 1.146 114 T CB -0.483 67.964 68.868 -0.702 0.000 0.865 114 T HN 0.582 nan 8.240 nan 0.000 0.435 115 A N 1.102 123.840 122.820 -0.135 0.000 1.877 115 A HA -0.063 4.657 4.320 0.666 0.000 0.216 115 A C 2.616 180.159 177.584 -0.068 0.000 1.186 115 A CA 1.511 53.491 52.037 -0.096 0.000 0.620 115 A CB -1.141 17.814 19.000 -0.074 0.000 0.822 115 A HN 0.338 nan 8.150 nan 0.000 0.443 116 V N 0.150 120.012 119.914 -0.087 0.000 2.287 116 V HA -0.356 4.164 4.120 0.666 0.000 0.248 116 V C 2.694 178.659 176.094 -0.216 0.000 1.053 116 V CA 2.407 64.562 62.300 -0.242 0.000 1.027 116 V CB -0.969 30.604 31.823 -0.417 0.000 0.646 116 V HN 0.649 nan 8.190 nan 0.000 0.447 117 Q N -0.818 118.936 119.800 -0.077 0.000 2.079 117 Q HA -0.171 4.568 4.340 0.666 0.000 0.200 117 Q C 2.328 178.358 176.000 0.050 0.000 0.974 117 Q CA 1.194 57.001 55.803 0.008 0.000 0.840 117 Q CB -0.184 28.670 28.738 0.193 0.000 0.898 117 Q HN 0.601 nan 8.270 nan 0.000 0.430 118 E N 0.497 120.722 120.200 0.041 0.000 2.204 118 E HA -0.084 4.665 4.350 0.666 0.000 0.194 118 E C 1.493 178.120 176.600 0.045 0.000 0.989 118 E CA 0.839 57.267 56.400 0.046 0.000 0.824 118 E CB -0.020 29.673 29.700 -0.012 0.000 0.756 118 E HN 0.442 nan 8.360 nan 0.000 0.477 119 M N 0.159 119.777 119.600 0.030 0.000 2.639 119 M HA 0.000 4.880 4.480 0.666 0.000 0.220 119 M C -0.241 176.120 176.300 0.102 0.000 1.155 119 M CA 0.407 55.747 55.300 0.067 0.000 1.003 119 M CB -0.070 32.578 32.600 0.080 0.000 1.725 119 M HN -0.024 nan 8.290 nan 0.000 0.489 120 Q N -1.340 118.509 119.800 0.082 0.000 2.493 120 Q HA -0.129 4.610 4.340 0.666 0.000 0.260 120 Q C 0.457 176.548 176.000 0.152 0.000 0.905 120 Q CA 0.252 56.132 55.803 0.129 0.000 1.140 120 Q CB -2.285 26.550 28.738 0.162 0.000 1.435 120 Q HN 0.739 nan 8.270 nan 0.000 0.581 121 G N 1.097 109.834 108.800 -0.104 0.000 2.535 121 G HA2 0.519 4.879 3.960 0.666 0.000 0.282 121 G HA3 0.519 4.879 3.960 0.666 0.000 0.282 121 G C -2.185 172.355 174.900 -0.599 0.000 1.350 121 G CA -0.781 43.918 45.100 -0.668 0.000 1.039 121 G HN 0.039 nan 8.290 nan 0.000 0.509 122 P HA 0.169 nan 4.420 nan 0.000 0.272 122 P C -0.587 176.584 177.300 -0.215 0.000 1.230 122 P CA -0.404 62.448 63.100 -0.412 0.000 0.788 122 P CB 0.734 32.151 31.700 -0.473 0.000 0.949 123 K N 1.705 122.072 120.400 -0.056 0.000 2.401 123 K HA 0.237 4.957 4.320 0.666 0.000 0.278 123 K C 0.193 176.792 176.600 -0.002 0.000 1.018 123 K CA -0.012 56.271 56.287 -0.007 0.000 0.981 123 K CB 0.064 32.573 32.500 0.014 0.000 0.933 123 K HN 0.409 nan 8.250 nan 0.000 0.477 124 I N 5.219 125.827 120.570 0.063 0.000 2.420 124 I HA 0.228 4.797 4.170 0.666 0.000 0.282 124 I C -2.306 173.892 176.117 0.135 0.000 1.019 124 I CA -2.898 58.468 61.300 0.110 0.000 1.130 124 I CB 1.022 39.157 38.000 0.225 0.000 1.262 124 I HN 0.135 nan 8.210 nan 0.000 0.454 125 P HA 0.029 nan 4.420 nan 0.000 0.267 125 P C -1.017 176.351 177.300 0.114 0.000 1.200 125 P CA 0.221 63.336 63.100 0.026 0.000 0.772 125 P CB 0.573 32.232 31.700 -0.069 0.000 0.855 126 W N 3.814 125.051 121.300 -0.105 0.000 2.998 126 W HA 0.464 5.521 4.660 0.661 0.000 0.335 126 W C -1.063 175.351 176.519 -0.176 0.000 1.110 126 W CA -0.606 56.713 57.345 -0.043 0.000 1.230 126 W CB 1.715 31.296 29.460 0.202 0.000 1.405 126 W HN 0.207 nan 8.180 nan 0.000 0.493 127 R N 4.427 124.306 120.500 -1.035 0.000 2.562 127 R HA 0.583 5.322 4.340 0.666 0.000 0.298 127 R C -0.054 175.315 176.300 -1.551 0.000 0.961 127 R CA -0.744 54.683 56.100 -1.123 0.000 0.881 127 R CB 1.288 31.006 30.300 -0.969 0.000 1.159 127 R HN 0.666 nan 8.270 nan 0.000 0.450 128 C N -0.462 118.143 119.300 -1.159 0.000 2.396 128 C HA 0.878 5.738 4.460 0.666 0.000 0.359 128 C C 1.362 176.205 174.990 -0.246 0.000 1.307 128 C CA 0.558 59.097 59.018 -0.799 0.000 2.392 128 C CB 0.454 27.846 27.740 -0.579 0.000 2.245 128 C HN 1.052 nan 8.230 nan 0.000 0.615 129 G N 0.529 109.286 108.800 -0.071 0.000 2.205 129 G HA2 -0.113 4.247 3.960 0.666 0.000 0.180 129 G HA3 -0.113 4.247 3.960 0.666 0.000 0.180 129 G C 0.010 174.856 174.900 -0.091 0.000 1.004 129 G CA -0.250 44.850 45.100 0.001 0.000 0.670 129 G HN 0.976 nan 8.290 nan 0.000 0.496 130 R N -0.127 120.271 120.500 -0.170 0.000 2.623 130 R HA 0.448 5.188 4.340 0.666 0.000 0.271 130 R C -0.112 175.865 176.300 -0.538 0.000 1.043 130 R CA 0.257 56.080 56.100 -0.462 0.000 1.083 130 R CB 1.063 31.199 30.300 -0.273 0.000 0.974 130 R HN 0.099 nan 8.270 nan 0.000 0.436 131 V N 2.768 122.051 119.914 -1.051 0.000 2.531 131 V HA 0.095 4.614 4.120 0.666 0.000 0.301 131 V C -0.545 175.308 176.094 -0.401 0.000 1.034 131 V CA -0.987 60.997 62.300 -0.525 0.000 0.865 131 V CB 1.928 33.573 31.823 -0.296 0.000 0.995 131 V HN 0.672 nan 8.190 nan 0.000 0.424 132 D N 3.177 123.487 120.400 -0.150 0.000 2.455 132 D HA 0.352 5.391 4.640 0.666 0.000 0.241 132 D C 0.536 176.865 176.300 0.049 0.000 1.138 132 D CA 0.573 54.554 54.000 -0.032 0.000 0.877 132 D CB 1.058 41.872 40.800 0.023 0.000 1.187 132 D HN 0.808 nan 8.370 nan 0.000 0.451 133 T N -0.561 114.070 114.554 0.130 0.000 2.942 133 T HA 0.719 5.469 4.350 0.666 0.000 0.289 133 T C -2.675 172.185 174.700 0.267 0.000 1.044 133 T CA -2.140 60.069 62.100 0.181 0.000 1.023 133 T CB 1.856 70.832 68.868 0.178 0.000 1.123 133 T HN -0.050 nan 8.240 nan 0.000 0.512 134 P HA 0.268 nan 4.420 nan 0.000 0.273 134 P C 0.778 177.970 177.300 -0.179 0.000 1.250 134 P CA -0.458 62.692 63.100 0.085 0.000 0.793 134 P CB 0.488 32.202 31.700 0.023 0.000 1.011 135 E N 0.736 120.520 120.200 -0.694 0.000 2.160 135 E HA -0.260 4.490 4.350 0.666 0.000 0.195 135 E C 1.020 177.308 176.600 -0.519 0.000 0.991 135 E CA 1.482 57.096 56.400 -1.309 0.000 0.810 135 E CB -0.208 28.745 29.700 -1.246 0.000 0.742 135 E HN 0.477 nan 8.360 nan 0.000 0.466 136 D N -0.567 119.672 120.400 -0.269 0.000 2.371 136 D HA -0.125 4.915 4.640 0.666 0.000 0.221 136 D C 1.588 177.851 176.300 -0.061 0.000 0.986 136 D CA 1.350 55.268 54.000 -0.136 0.000 0.899 136 D CB -0.532 40.216 40.800 -0.087 0.000 0.902 136 D HN 0.223 nan 8.370 nan 0.000 0.530 137 T N -3.649 110.888 114.554 -0.029 0.000 3.107 137 T HA 0.065 4.815 4.350 0.666 0.000 0.249 137 T C 0.669 175.423 174.700 0.089 0.000 1.096 137 T CA -0.339 61.798 62.100 0.061 0.000 1.012 137 T CB -0.732 68.214 68.868 0.130 0.000 0.977 137 T HN -0.085 nan 8.240 nan 0.000 0.527 138 T N 5.806 120.388 114.554 0.047 0.000 2.853 138 T HA 0.292 5.041 4.350 0.666 0.000 0.298 138 T C -2.346 172.391 174.700 0.063 0.000 0.978 138 T CA -0.886 61.272 62.100 0.097 0.000 1.152 138 T CB 0.854 69.764 68.868 0.070 0.000 0.914 138 T HN 0.319 nan 8.240 nan 0.000 0.539 139 P HA 0.198 nan 4.420 nan 0.000 0.271 139 P C -0.379 176.939 177.300 0.030 0.000 1.218 139 P CA -0.530 62.605 63.100 0.059 0.000 0.780 139 P CB 0.678 32.425 31.700 0.079 0.000 0.901 140 D N 1.241 121.648 120.400 0.013 0.000 2.378 140 D HA 0.054 5.093 4.640 0.666 0.000 0.238 140 D C 0.561 176.864 176.300 0.005 0.000 1.180 140 D CA 0.346 54.346 54.000 -0.000 0.000 0.895 140 D CB 0.061 40.858 40.800 -0.004 0.000 1.192 140 D HN 0.343 nan 8.370 nan 0.000 0.438 141 N N -0.282 118.416 118.700 -0.003 0.000 2.374 141 N HA 0.265 5.405 4.740 0.666 0.000 0.241 141 N C 1.041 176.559 175.510 0.013 0.000 1.262 141 N CA 0.413 53.464 53.050 0.002 0.000 0.880 141 N CB 0.532 39.017 38.487 -0.004 0.000 1.105 141 N HN 0.578 nan 8.380 nan 0.000 0.438 142 G N 0.383 109.195 108.800 0.021 0.000 2.168 142 G HA2 -0.229 4.130 3.960 0.666 0.000 0.197 142 G HA3 -0.229 4.130 3.960 0.666 0.000 0.197 142 G C 0.713 175.655 174.900 0.071 0.000 0.997 142 G CA -0.352 44.774 45.100 0.043 0.000 0.658 142 G HN 0.584 nan 8.290 nan 0.000 0.513 143 R N -0.584 119.950 120.500 0.056 0.000 2.300 143 R HA 0.391 5.130 4.340 0.666 0.000 0.199 143 R C 0.978 177.383 176.300 0.176 0.000 0.920 143 R CA 0.071 56.227 56.100 0.093 0.000 1.046 143 R CB 0.230 30.553 30.300 0.040 0.000 0.984 143 R HN 0.389 nan 8.270 nan 0.000 0.493 144 L N 2.179 123.428 121.223 0.043 0.000 2.399 144 L HA 0.366 5.106 4.340 0.666 0.000 0.265 144 L C -2.002 174.813 176.870 -0.093 0.000 1.089 144 L CA -2.254 52.533 54.840 -0.088 0.000 0.802 144 L CB 0.736 42.538 42.059 -0.428 0.000 1.180 144 L HN -0.137 nan 8.230 nan 0.000 0.454 145 P HA 0.177 nan 4.420 nan 0.000 0.281 145 P C -1.456 175.817 177.300 -0.046 0.000 1.249 145 P CA -0.592 62.225 63.100 -0.472 0.000 0.810 145 P CB 0.942 32.016 31.700 -1.043 0.000 1.008 146 D N 0.780 121.214 120.400 0.057 0.000 2.313 146 D HA 0.268 5.308 4.640 0.666 0.000 0.247 146 D C 0.906 177.199 176.300 -0.012 0.000 1.094 146 D CA -0.255 53.739 54.000 -0.011 0.000 0.925 146 D CB 1.089 41.788 40.800 -0.167 0.000 1.188 146 D HN 0.354 nan 8.370 nan 0.000 0.430 147 A N 1.243 124.082 122.820 0.033 0.000 2.303 147 A HA -0.019 4.701 4.320 0.666 0.000 0.217 147 A C 0.660 178.236 177.584 -0.013 0.000 1.205 147 A CA -0.075 51.958 52.037 -0.006 0.000 0.875 147 A CB 0.103 19.018 19.000 -0.142 0.000 0.910 147 A HN 0.478 nan 8.150 nan 0.000 0.501 148 D N -0.049 120.369 120.400 0.030 0.000 2.889 148 D HA 0.188 5.227 4.640 0.666 0.000 0.243 148 D C -0.026 176.256 176.300 -0.031 0.000 1.270 148 D CA 0.010 54.047 54.000 0.062 0.000 0.838 148 D CB 0.178 41.041 40.800 0.106 0.000 1.040 148 D HN -0.013 nan 8.370 nan 0.000 0.480 149 K N 0.484 120.848 120.400 -0.060 0.000 2.378 149 K HA 0.359 5.078 4.320 0.666 0.000 0.244 149 K C -0.128 176.536 176.600 0.107 0.000 1.039 149 K CA -0.582 55.653 56.287 -0.087 0.000 0.863 149 K CB 1.642 33.858 32.500 -0.472 0.000 1.326 149 K HN 0.165 nan 8.250 nan 0.000 0.460 150 D N -1.317 119.190 120.400 0.179 0.000 2.569 150 D HA 0.381 5.420 4.640 0.666 0.000 0.266 150 D C 0.760 177.240 176.300 0.299 0.000 1.164 150 D CA -0.575 53.560 54.000 0.226 0.000 1.071 150 D CB 0.325 41.238 40.800 0.189 0.000 1.183 150 D HN 0.330 nan 8.370 nan 0.000 0.613 151 A N -0.351 122.634 122.820 0.276 0.000 1.933 151 A HA 0.071 4.791 4.320 0.666 0.000 0.218 151 A C 2.060 179.835 177.584 0.317 0.000 1.175 151 A CA 2.042 54.291 52.037 0.353 0.000 0.628 151 A CB -1.547 17.634 19.000 0.301 0.000 0.814 151 A HN 0.664 nan 8.150 nan 0.000 0.444 152 G N -1.654 107.283 108.800 0.227 0.000 2.422 152 G HA2 -0.271 4.088 3.960 0.666 0.000 0.218 152 G HA3 -0.271 4.088 3.960 0.666 0.000 0.218 152 G C 1.529 176.573 174.900 0.240 0.000 1.146 152 G CA 1.234 46.446 45.100 0.187 0.000 0.769 152 G HN 0.617 nan 8.290 nan 0.000 0.547 153 Y N 1.218 121.627 120.300 0.181 0.000 2.128 153 Y HA -0.164 4.777 4.550 0.651 0.000 0.284 153 Y C 2.812 178.880 175.900 0.281 0.000 1.154 153 Y CA 1.858 60.078 58.100 0.200 0.000 1.149 153 Y CB -0.325 38.233 38.460 0.164 0.000 0.976 153 Y HN 0.037 nan 8.280 nan 0.000 0.505 154 V N 1.166 121.306 119.914 0.376 0.000 2.287 154 V HA -0.338 4.182 4.120 0.666 0.000 0.248 154 V C 2.555 178.925 176.094 0.461 0.000 1.053 154 V CA 2.387 64.935 62.300 0.413 0.000 1.027 154 V CB -0.816 31.283 31.823 0.459 0.000 0.646 154 V HN 0.402 nan 8.190 nan 0.000 0.447 155 R N -0.216 120.529 120.500 0.409 0.000 2.073 155 R HA -0.175 4.564 4.340 0.666 0.000 0.234 155 R C 2.375 178.817 176.300 0.236 0.000 1.134 155 R CA 2.234 58.543 56.100 0.349 0.000 0.952 155 R CB -0.552 29.866 30.300 0.197 0.000 0.850 155 R HN 0.529 nan 8.270 nan 0.000 0.433 156 T N 0.716 115.354 114.554 0.140 0.000 2.746 156 T HA -0.158 4.591 4.350 0.666 0.000 0.267 156 T C 1.321 176.021 174.700 -0.001 0.000 1.039 156 T CA 1.459 63.594 62.100 0.059 0.000 1.142 156 T CB -0.390 68.497 68.868 0.031 0.000 0.866 156 T HN 0.299 nan 8.240 nan 0.000 0.444 157 F N 1.187 121.019 119.950 -0.198 0.000 2.095 157 F HA -0.112 4.362 4.527 -0.088 0.000 0.298 157 F C 1.654 177.368 175.800 -0.144 0.000 1.104 157 F CA 1.316 59.139 58.000 -0.295 0.000 1.232 157 F CB -0.483 38.182 39.000 -0.559 0.000 0.987 157 F HN 0.097 nan 8.300 nan 0.000 0.475 158 F N 0.834 120.839 119.950 0.091 0.000 2.502 158 F HA -0.093 4.907 4.527 0.788 0.000 0.298 158 F C 2.366 178.164 175.800 -0.004 0.000 1.111 158 F CA 1.056 59.109 58.000 0.087 0.000 1.445 158 F CB -0.784 38.356 39.000 0.234 0.000 1.081 158 F HN 0.079 nan 8.300 nan 0.000 0.558 159 Q N -0.291 119.580 119.800 0.119 0.000 2.181 159 Q HA -0.233 4.506 4.340 0.666 0.000 0.205 159 Q C 2.301 178.274 176.000 -0.046 0.000 0.980 159 Q CA 1.222 57.056 55.803 0.052 0.000 0.862 159 Q CB -0.271 28.491 28.738 0.039 0.000 0.905 159 Q HN 0.351 nan 8.270 nan 0.000 0.429 160 R N 0.540 120.942 120.500 -0.163 0.000 2.148 160 R HA -0.071 4.668 4.340 0.666 0.000 0.227 160 R C 1.365 177.523 176.300 -0.236 0.000 1.103 160 R CA 0.786 56.735 56.100 -0.252 0.000 0.983 160 R CB 0.084 30.174 30.300 -0.351 0.000 0.874 160 R HN 0.267 nan 8.270 nan 0.000 0.451 161 L N 0.517 121.726 121.223 -0.024 0.000 2.628 161 L HA 0.088 4.827 4.340 0.666 0.000 0.229 161 L C 0.226 177.347 176.870 0.418 0.000 1.137 161 L CA -0.172 54.864 54.840 0.326 0.000 0.909 161 L CB -0.155 42.140 42.059 0.393 0.000 1.137 161 L HN 0.236 nan 8.230 nan 0.000 0.470 162 N N 0.921 119.757 118.700 0.226 0.000 2.735 162 N HA -0.192 4.948 4.740 0.666 0.000 0.248 162 N C -0.458 175.164 175.510 0.186 0.000 1.083 162 N CA 0.747 53.916 53.050 0.197 0.000 0.703 162 N CB -0.389 38.257 38.487 0.264 0.000 1.005 162 N HN 0.102 nan 8.380 nan 0.000 0.550 163 M N 0.586 120.313 119.600 0.212 0.000 2.336 163 M HA 0.335 5.214 4.480 0.666 0.000 0.342 163 M C 0.726 177.108 176.300 0.137 0.000 1.128 163 M CA -0.714 54.686 55.300 0.166 0.000 1.016 163 M CB 1.383 34.094 32.600 0.185 0.000 1.665 163 M HN 0.332 nan 8.290 nan 0.000 0.445 164 N N 1.105 119.861 118.700 0.093 0.000 2.476 164 N HA 0.231 5.371 4.740 0.666 0.000 0.287 164 N C 0.119 175.695 175.510 0.111 0.000 1.262 164 N CA -0.325 52.782 53.050 0.095 0.000 0.980 164 N CB 0.431 38.961 38.487 0.072 0.000 1.163 164 N HN 0.361 nan 8.380 nan 0.000 0.592 165 D N -0.397 120.086 120.400 0.139 0.000 2.104 165 D HA -0.093 4.947 4.640 0.666 0.000 0.194 165 D C 1.754 178.167 176.300 0.188 0.000 0.994 165 D CA 1.450 55.599 54.000 0.248 0.000 0.830 165 D CB -0.099 40.815 40.800 0.190 0.000 0.959 165 D HN 0.504 nan 8.370 nan 0.000 0.452 166 R N 0.454 121.028 120.500 0.124 0.000 2.075 166 R HA -0.065 4.675 4.340 0.666 0.000 0.232 166 R C 2.244 178.630 176.300 0.145 0.000 1.126 166 R CA 0.990 57.169 56.100 0.131 0.000 0.963 166 R CB -0.108 30.256 30.300 0.107 0.000 0.858 166 R HN 0.321 nan 8.270 nan 0.000 0.435 167 E N 0.042 120.286 120.200 0.073 0.000 2.077 167 E HA -0.160 4.589 4.350 0.666 0.000 0.193 167 E C 2.023 178.561 176.600 -0.104 0.000 0.989 167 E CA 1.331 57.736 56.400 0.009 0.000 0.800 167 E CB 0.011 29.709 29.700 -0.003 0.000 0.746 167 E HN 0.085 nan 8.360 nan 0.000 0.452 168 V N 0.800 120.601 119.914 -0.188 0.000 2.295 168 V HA -0.236 4.283 4.120 0.666 0.000 0.246 168 V C 2.299 178.219 176.094 -0.289 0.000 1.049 168 V CA 1.411 63.429 62.300 -0.471 0.000 1.024 168 V CB -0.324 31.248 31.823 -0.418 0.000 0.648 168 V HN 0.144 nan 8.190 nan 0.000 0.447 169 V N 0.147 120.014 119.914 -0.077 0.000 2.427 169 V HA -0.212 4.308 4.120 0.666 0.000 0.248 169 V C 2.660 178.953 176.094 0.333 0.000 1.051 169 V CA 1.816 64.170 62.300 0.090 0.000 1.048 169 V CB -1.072 30.845 31.823 0.157 0.000 0.666 169 V HN 0.551 nan 8.190 nan 0.000 0.456 170 A N -0.044 122.996 122.820 0.367 0.000 1.877 170 A HA -0.170 4.550 4.320 0.666 0.000 0.216 170 A C 2.216 180.033 177.584 0.388 0.000 1.186 170 A CA 1.828 54.093 52.037 0.380 0.000 0.620 170 A CB -0.601 18.530 19.000 0.219 0.000 0.822 170 A HN 0.482 nan 8.150 nan 0.000 0.443 171 L N -1.866 119.407 121.223 0.082 0.000 2.079 171 L HA -0.200 4.539 4.340 0.666 0.000 0.210 171 L C 2.707 179.512 176.870 -0.109 0.000 1.081 171 L CA 1.645 56.476 54.840 -0.015 0.000 0.752 171 L CB -0.359 41.544 42.059 -0.260 0.000 0.896 171 L HN 0.406 nan 8.230 nan 0.000 0.433 172 M N -0.096 119.335 119.600 -0.282 0.000 2.460 172 M HA -0.046 4.833 4.480 0.666 0.000 0.263 172 M C 1.911 177.599 176.300 -1.020 0.000 1.071 172 M CA 1.120 56.029 55.300 -0.651 0.000 1.096 172 M CB -0.520 31.772 32.600 -0.513 0.000 1.408 172 M HN 0.156 nan 8.290 nan 0.000 0.463 173 G N -0.873 107.609 108.800 -0.529 0.000 2.498 173 G HA2 -0.102 4.257 3.960 0.666 0.000 0.219 173 G HA3 -0.102 4.257 3.960 0.666 0.000 0.219 173 G C 1.497 176.030 174.900 -0.612 0.000 1.119 173 G CA 0.731 45.401 45.100 -0.716 0.000 0.766 173 G HN 0.602 nan 8.290 nan 0.000 0.552 174 A N 0.105 122.683 122.820 -0.404 0.000 2.125 174 A HA -0.059 4.661 4.320 0.666 0.000 0.219 174 A C 1.786 179.214 177.584 -0.260 0.000 1.156 174 A CA 1.088 52.929 52.037 -0.328 0.000 0.671 174 A CB -0.693 18.263 19.000 -0.074 0.000 0.794 174 A HN 0.633 nan 8.150 nan 0.000 0.459 175 H N -1.039 117.690 119.070 -0.570 0.000 2.563 175 H HA 0.154 5.107 4.556 0.661 0.000 0.272 175 H C 2.147 177.301 175.328 -0.290 0.000 1.005 175 H CA 0.050 55.840 56.048 -0.430 0.000 1.171 175 H CB 0.159 29.622 29.762 -0.498 0.000 1.351 175 H HN 0.604 nan 8.280 nan 0.000 0.602 176 A N 0.919 123.589 122.820 -0.249 0.000 2.067 176 A HA -0.033 4.686 4.320 0.666 0.000 0.219 176 A C 1.005 178.489 177.584 -0.167 0.000 1.158 176 A CA 0.485 52.408 52.037 -0.190 0.000 0.661 176 A CB -0.205 18.616 19.000 -0.298 0.000 0.801 176 A HN 0.211 nan 8.150 nan 0.000 0.452 177 L N -0.893 120.236 121.223 -0.157 0.000 2.334 177 L HA 0.551 5.290 4.340 0.666 0.000 0.277 177 L C 1.323 178.162 176.870 -0.052 0.000 1.075 177 L CA 0.166 54.952 54.840 -0.089 0.000 0.804 177 L CB 0.706 42.731 42.059 -0.056 0.000 1.174 177 L HN 0.567 nan 8.230 nan 0.000 0.438 178 G N 2.836 111.616 108.800 -0.033 0.000 2.547 178 G HA2 -0.249 4.111 3.960 0.666 0.000 0.271 178 G HA3 -0.249 4.111 3.960 0.666 0.000 0.271 178 G C -0.596 174.254 174.900 -0.082 0.000 1.209 178 G CA 0.396 45.482 45.100 -0.022 0.000 0.959 178 G HN 0.982 nan 8.290 nan 0.000 0.563 179 K N -1.887 118.432 120.400 -0.135 0.000 2.615 179 K HA 0.658 5.377 4.320 0.666 0.000 0.291 179 K C -0.432 175.962 176.600 -0.343 0.000 1.017 179 K CA -0.231 55.907 56.287 -0.249 0.000 0.882 179 K CB 1.021 33.337 32.500 -0.306 0.000 1.522 179 K HN 1.371 nan 8.250 nan 0.000 0.412 180 T N -0.722 113.669 114.554 -0.272 0.000 2.889 180 T HA 0.425 5.174 4.350 0.666 0.000 0.291 180 T C -0.723 173.804 174.700 -0.289 0.000 0.995 180 T CA -0.405 61.596 62.100 -0.165 0.000 1.092 180 T CB 0.343 69.211 68.868 -0.000 0.000 0.954 180 T HN 0.599 nan 8.240 nan 0.000 0.506 181 H N 1.842 120.942 119.070 0.051 0.000 2.589 181 H HA 0.425 5.379 4.556 0.663 0.000 0.335 181 H C 0.645 175.998 175.328 0.042 0.000 1.019 181 H CA -0.943 55.125 56.048 0.032 0.000 1.213 181 H CB 1.577 31.347 29.762 0.014 0.000 1.472 181 H HN 0.468 nan 8.280 nan 0.000 0.508 182 L N 2.055 123.351 121.223 0.121 0.000 2.043 182 L HA -0.219 4.520 4.340 0.666 0.000 0.212 182 L C 2.005 178.906 176.870 0.053 0.000 1.075 182 L CA 1.695 56.570 54.840 0.059 0.000 0.752 182 L CB -0.189 41.884 42.059 0.023 0.000 0.891 182 L HN 0.353 nan 8.230 nan 0.000 0.432 183 K N -0.829 119.612 120.400 0.068 0.000 2.283 183 K HA -0.012 4.708 4.320 0.666 0.000 0.202 183 K C 1.828 178.461 176.600 0.055 0.000 1.048 183 K CA 1.039 57.353 56.287 0.046 0.000 0.948 183 K CB -0.788 31.733 32.500 0.036 0.000 0.742 183 K HN 0.535 nan 8.250 nan 0.000 0.458 184 N N 0.100 118.854 118.700 0.089 0.000 2.220 184 N HA -0.025 5.115 4.740 0.666 0.000 0.182 184 N C 1.673 177.249 175.510 0.111 0.000 1.023 184 N CA 1.838 54.945 53.050 0.094 0.000 0.856 184 N CB 0.105 38.661 38.487 0.114 0.000 0.997 184 N HN 0.490 nan 8.380 nan 0.000 0.429 185 S N -2.485 113.296 115.700 0.134 0.000 2.687 185 S HA 0.368 5.238 4.470 0.666 0.000 0.247 185 S C 1.161 175.805 174.600 0.073 0.000 1.050 185 S CA 0.396 58.697 58.200 0.169 0.000 1.063 185 S CB 0.933 64.302 63.200 0.283 0.000 1.039 185 S HN 0.340 nan 8.310 nan 0.000 0.580 186 G N 0.531 109.310 108.800 -0.035 0.000 2.143 186 G HA2 -0.234 4.125 3.960 0.666 0.000 0.248 186 G HA3 -0.234 4.125 3.960 0.666 0.000 0.248 186 G C -0.341 174.242 174.900 -0.528 0.000 0.991 186 G CA 0.425 45.373 45.100 -0.252 0.000 0.689 186 G HN 0.573 nan 8.290 nan 0.000 0.522 187 Y N -0.851 119.464 120.300 0.025 0.000 2.512 187 Y HA 0.697 5.644 4.550 0.663 0.000 0.348 187 Y C -0.006 175.896 175.900 0.003 0.000 0.990 187 Y CA -1.341 56.766 58.100 0.012 0.000 1.033 187 Y CB 2.301 40.769 38.460 0.012 0.000 1.259 187 Y HN 0.143 nan 8.280 nan 0.000 0.461 188 E N 1.063 121.351 120.200 0.146 0.000 2.263 188 E HA 0.718 5.468 4.350 0.666 0.000 0.268 188 E C -0.543 176.088 176.600 0.051 0.000 0.884 188 E CA -0.275 56.163 56.400 0.062 0.000 0.766 188 E CB 1.718 31.441 29.700 0.038 0.000 1.196 188 E HN 0.917 nan 8.360 nan 0.000 0.416 189 G N 3.717 112.513 108.800 -0.006 0.000 2.334 189 G HA2 0.109 4.469 3.960 0.666 0.000 0.566 189 G HA3 0.109 4.469 3.960 0.666 0.000 0.566 189 G C -3.064 171.829 174.900 -0.011 0.000 1.413 189 G CA -0.500 44.608 45.100 0.014 0.000 0.993 189 G HN 0.481 nan 8.290 nan 0.000 0.642 190 P HA 0.438 nan 4.420 nan 0.000 0.280 190 P C 0.851 178.185 177.300 0.056 0.000 1.272 190 P CA 0.415 63.518 63.100 0.004 0.000 0.819 190 P CB 1.531 33.242 31.700 0.019 0.000 1.122 191 G N -1.178 107.603 108.800 -0.032 0.000 2.838 191 G HA2 0.451 4.811 3.960 0.666 0.000 0.210 191 G HA3 0.451 4.811 3.960 0.666 0.000 0.210 191 G C 0.543 175.250 174.900 -0.322 0.000 1.153 191 G CA 0.346 45.428 45.100 -0.029 0.000 0.778 191 G HN 0.863 nan 8.290 nan 0.000 0.539 192 G N -2.142 106.285 108.800 -0.621 0.000 2.340 192 G HA2 0.511 4.870 3.960 0.666 0.000 0.299 192 G HA3 0.511 4.870 3.960 0.666 0.000 0.299 192 G C 0.429 174.940 174.900 -0.648 0.000 1.291 192 G CA 0.113 44.488 45.100 -1.208 0.000 0.841 192 G HN 0.530 nan 8.290 nan 0.000 0.500 193 A N -0.887 121.689 122.820 -0.407 0.000 1.975 193 A HA 0.570 5.289 4.320 0.666 0.000 0.215 193 A C 1.826 179.380 177.584 -0.050 0.000 1.170 193 A CA 2.127 54.129 52.037 -0.057 0.000 0.656 193 A CB -0.286 18.750 19.000 0.059 0.000 0.821 193 A HN 1.987 nan 8.150 nan 0.000 0.449 194 A N 1.320 124.090 122.820 -0.083 0.000 3.293 194 A HA 0.344 5.063 4.320 0.666 0.000 0.282 194 A C 0.588 178.140 177.584 -0.053 0.000 1.394 194 A CA -0.077 51.934 52.037 -0.043 0.000 1.118 194 A CB -0.763 18.220 19.000 -0.029 0.000 1.133 194 A HN 0.534 nan 8.150 nan 0.000 0.627 195 N N 0.177 118.848 118.700 -0.048 0.000 2.314 195 N HA -0.058 5.082 4.740 0.666 0.000 0.200 195 N C 0.013 175.512 175.510 -0.020 0.000 1.135 195 N CA 0.387 53.405 53.050 -0.053 0.000 0.835 195 N CB -0.091 38.358 38.487 -0.062 0.000 0.989 195 N HN 0.499 nan 8.380 nan 0.000 0.478 196 N N -0.825 117.879 118.700 0.006 0.000 2.299 196 N HA 0.124 5.263 4.740 0.666 0.000 0.246 196 N C -1.247 174.291 175.510 0.047 0.000 1.254 196 N CA -0.520 52.548 53.050 0.030 0.000 0.879 196 N CB 0.365 38.880 38.487 0.046 0.000 1.214 196 N HN -0.083 nan 8.380 nan 0.000 0.510 197 V N 1.123 121.062 119.914 0.042 0.000 2.588 197 V HA 0.429 4.949 4.120 0.666 0.000 0.304 197 V C -0.994 175.152 176.094 0.087 0.000 1.042 197 V CA -1.013 61.336 62.300 0.082 0.000 0.877 197 V CB 1.822 33.692 31.823 0.078 0.000 0.996 197 V HN 0.190 nan 8.190 nan 0.000 0.425 198 F N 5.143 125.092 119.950 -0.001 0.000 2.438 198 F HA 0.565 5.489 4.527 0.662 0.000 0.360 198 F C 0.682 176.572 175.800 0.151 0.000 1.118 198 F CA 0.408 58.386 58.000 -0.036 0.000 1.164 198 F CB 0.644 39.519 39.000 -0.209 0.000 1.131 198 F HN 0.720 nan 8.300 nan 0.000 0.527 199 T N 1.351 115.888 114.554 -0.028 0.000 2.778 199 T HA 0.243 4.992 4.350 0.666 0.000 0.293 199 T C 0.111 174.892 174.700 0.134 0.000 1.144 199 T CA -0.896 61.333 62.100 0.215 0.000 1.010 199 T CB 1.306 70.237 68.868 0.105 0.000 1.325 199 T HN 0.478 nan 8.240 nan 0.000 0.515 200 N N -0.309 118.511 118.700 0.201 0.000 2.362 200 N HA 0.035 5.174 4.740 0.666 0.000 0.211 200 N C 0.861 176.370 175.510 -0.002 0.000 1.170 200 N CA 0.011 53.079 53.050 0.030 0.000 0.828 200 N CB -0.046 38.520 38.487 0.132 0.000 1.034 200 N HN 0.870 nan 8.380 nan 0.000 0.475 201 E N 0.133 120.299 120.200 -0.057 0.000 2.130 201 E HA -0.243 4.506 4.350 0.666 0.000 0.196 201 E C 1.182 177.719 176.600 -0.104 0.000 0.998 201 E CA 0.963 57.321 56.400 -0.071 0.000 0.806 201 E CB -0.247 29.392 29.700 -0.102 0.000 0.738 201 E HN 0.407 nan 8.360 nan 0.000 0.459 202 F N 0.118 119.828 119.950 -0.400 0.000 2.095 202 F HA -0.266 4.662 4.527 0.669 0.000 0.298 202 F C 1.476 177.005 175.800 -0.452 0.000 1.104 202 F CA 1.744 59.444 58.000 -0.500 0.000 1.232 202 F CB -0.404 38.127 39.000 -0.782 0.000 0.987 202 F HN 0.096 nan 8.300 nan 0.000 0.475 203 Y N 0.105 120.321 120.300 -0.140 0.000 2.220 203 Y HA -0.118 4.831 4.550 0.664 0.000 0.291 203 Y C 2.367 178.183 175.900 -0.140 0.000 1.129 203 Y CA 1.361 59.347 58.100 -0.190 0.000 1.161 203 Y CB -1.090 37.317 38.460 -0.088 0.000 0.997 203 Y HN 0.025 nan 8.280 nan 0.000 0.522 204 L N -0.051 121.203 121.223 0.052 0.000 2.012 204 L HA -0.276 4.464 4.340 0.666 0.000 0.210 204 L C 2.041 178.927 176.870 0.025 0.000 1.073 204 L CA 1.495 56.355 54.840 0.033 0.000 0.748 204 L CB -0.590 41.487 42.059 0.029 0.000 0.891 204 L HN 0.239 nan 8.230 nan 0.000 0.431 205 N N -0.083 118.624 118.700 0.011 0.000 2.188 205 N HA -0.122 5.017 4.740 0.666 0.000 0.184 205 N C 1.944 177.636 175.510 0.303 0.000 1.018 205 N CA 1.034 54.166 53.050 0.137 0.000 0.858 205 N CB -0.369 38.209 38.487 0.153 0.000 0.989 205 N HN 0.236 nan 8.380 nan 0.000 0.426 206 L N 0.438 121.684 121.223 0.037 0.000 2.013 206 L HA -0.168 4.571 4.340 0.666 0.000 0.212 206 L C 2.032 179.005 176.870 0.170 0.000 1.073 206 L CA 1.126 55.965 54.840 -0.000 0.000 0.753 206 L CB -0.335 41.473 42.059 -0.418 0.000 0.890 206 L HN 0.169 nan 8.230 nan 0.000 0.432 207 L N -0.988 120.272 121.223 0.061 0.000 2.179 207 L HA -0.097 4.642 4.340 0.666 0.000 0.208 207 L C 1.885 178.787 176.870 0.054 0.000 1.096 207 L CA 0.697 55.561 54.840 0.040 0.000 0.779 207 L CB -0.318 41.746 42.059 0.010 0.000 0.922 207 L HN 0.329 nan 8.230 nan 0.000 0.443 208 N N -1.515 117.216 118.700 0.052 0.000 2.368 208 N HA 0.041 5.181 4.740 0.666 0.000 0.178 208 N C 0.452 175.915 175.510 -0.078 0.000 1.076 208 N CA 0.285 53.332 53.050 -0.004 0.000 0.889 208 N CB 0.418 38.906 38.487 0.001 0.000 1.040 208 N HN 0.169 nan 8.380 nan 0.000 0.463 209 E N 1.321 121.422 120.200 -0.165 0.000 2.349 209 E HA 0.107 4.856 4.350 0.666 0.000 0.262 209 E C -0.604 175.637 176.600 -0.600 0.000 1.088 209 E CA 0.042 56.138 56.400 -0.507 0.000 0.899 209 E CB 0.839 29.918 29.700 -1.035 0.000 1.044 209 E HN 0.058 nan 8.360 nan 0.000 0.420 210 D N 2.044 122.133 120.400 -0.518 0.000 2.428 210 D HA 0.141 5.180 4.640 0.666 0.000 0.221 210 D C -0.527 175.602 176.300 -0.286 0.000 1.123 210 D CA -0.135 53.696 54.000 -0.282 0.000 0.869 210 D CB 0.147 40.866 40.800 -0.135 0.000 1.032 210 D HN 0.166 nan 8.370 nan 0.000 0.506 211 W N 2.518 123.908 121.300 0.150 0.000 2.365 211 W HA 0.269 5.332 4.660 0.673 0.000 0.316 211 W C 0.745 177.449 176.519 0.308 0.000 1.164 211 W CA -0.742 56.745 57.345 0.236 0.000 1.204 211 W CB 1.222 30.848 29.460 0.277 0.000 1.213 211 W HN -0.208 nan 8.180 nan 0.000 0.539 212 K N 3.404 124.103 120.400 0.499 0.000 2.378 212 K HA 0.365 5.085 4.320 0.666 0.000 0.252 212 K C -1.231 175.392 176.600 0.039 0.000 0.931 212 K CA -1.381 55.069 56.287 0.271 0.000 0.794 212 K CB 2.087 34.655 32.500 0.113 0.000 1.181 212 K HN 0.375 nan 8.250 nan 0.000 0.425 213 L N 3.196 124.191 121.223 -0.380 0.000 2.385 213 L HA 0.172 4.911 4.340 0.666 0.000 0.281 213 L C -0.155 176.463 176.870 -0.420 0.000 1.106 213 L CA 0.884 55.187 54.840 -0.895 0.000 0.856 213 L CB -0.117 41.183 42.059 -1.265 0.000 1.186 213 L HN 0.514 nan 8.230 nan 0.000 0.453 214 E N 3.933 123.947 120.200 -0.311 0.000 2.339 214 E HA 0.471 5.220 4.350 0.666 0.000 0.262 214 E C -0.995 175.516 176.600 -0.148 0.000 0.934 214 E CA -1.175 55.126 56.400 -0.165 0.000 0.802 214 E CB 1.951 31.604 29.700 -0.078 0.000 1.275 214 E HN 0.394 nan 8.360 nan 0.000 0.427 215 K N 1.462 121.802 120.400 -0.099 0.000 2.182 215 K HA 0.225 4.944 4.320 0.666 0.000 0.262 215 K C -0.324 176.243 176.600 -0.055 0.000 0.957 215 K CA -0.607 55.632 56.287 -0.080 0.000 0.842 215 K CB 0.923 33.378 32.500 -0.075 0.000 1.099 215 K HN 0.443 nan 8.250 nan 0.000 0.438 216 N N 0.362 119.031 118.700 -0.052 0.000 2.476 216 N HA 0.075 5.215 4.740 0.666 0.000 0.287 216 N C 0.029 175.508 175.510 -0.051 0.000 1.262 216 N CA -0.312 52.714 53.050 -0.040 0.000 0.980 216 N CB 0.391 38.859 38.487 -0.030 0.000 1.163 216 N HN 0.322 nan 8.380 nan 0.000 0.592 217 D N -1.347 119.029 120.400 -0.041 0.000 2.371 217 D HA 0.057 5.097 4.640 0.666 0.000 0.221 217 D C 0.723 176.993 176.300 -0.051 0.000 0.986 217 D CA 0.677 54.654 54.000 -0.039 0.000 0.899 217 D CB -0.302 40.483 40.800 -0.025 0.000 0.902 217 D HN 0.669 nan 8.370 nan 0.000 0.530 218 A N 0.368 123.142 122.820 -0.077 0.000 2.345 218 A HA 0.114 4.833 4.320 0.666 0.000 0.225 218 A C 0.904 178.427 177.584 -0.102 0.000 1.243 218 A CA 0.006 51.987 52.037 -0.093 0.000 0.875 218 A CB -0.271 18.651 19.000 -0.131 0.000 0.929 218 A HN 0.119 nan 8.150 nan 0.000 0.502 219 N N -0.267 118.380 118.700 -0.089 0.000 2.782 219 N HA -0.135 5.005 4.740 0.666 0.000 0.251 219 N C -1.113 174.338 175.510 -0.098 0.000 1.101 219 N CA 0.946 53.948 53.050 -0.080 0.000 0.764 219 N CB -1.709 36.741 38.487 -0.062 0.000 1.122 219 N HN 0.556 nan 8.380 nan 0.000 0.561 220 N N 0.947 119.564 118.700 -0.138 0.000 2.405 220 N HA 0.217 5.356 4.740 0.666 0.000 0.299 220 N C -0.509 174.951 175.510 -0.082 0.000 1.075 220 N CA -0.321 52.640 53.050 -0.148 0.000 0.884 220 N CB 0.906 39.179 38.487 -0.356 0.000 1.194 220 N HN 0.248 nan 8.380 nan 0.000 0.491 221 E N 1.033 121.209 120.200 -0.041 0.000 2.354 221 E HA 0.112 4.861 4.350 0.666 0.000 0.269 221 E C -0.148 176.461 176.600 0.014 0.000 1.036 221 E CA -0.122 56.231 56.400 -0.078 0.000 0.876 221 E CB 0.801 30.414 29.700 -0.145 0.000 1.009 221 E HN 0.499 nan 8.360 nan 0.000 0.416 222 Q N 1.527 121.275 119.800 -0.087 0.000 2.482 222 Q HA 0.378 5.118 4.340 0.666 0.000 0.286 222 Q C -1.537 174.347 176.000 -0.194 0.000 1.007 222 Q CA -1.029 54.759 55.803 -0.024 0.000 0.801 222 Q CB 0.914 29.759 28.738 0.179 0.000 1.455 222 Q HN 0.405 nan 8.270 nan 0.000 0.398 223 W N 1.507 122.771 121.300 -0.061 0.000 2.335 223 W HA 0.436 5.492 4.660 0.661 0.000 0.307 223 W C -0.723 175.922 176.519 0.209 0.000 1.117 223 W CA 0.166 57.484 57.345 -0.044 0.000 1.228 223 W CB 1.201 30.459 29.460 -0.336 0.000 1.240 223 W HN 0.457 nan 8.180 nan 0.000 0.468 224 D N 1.406 122.096 120.400 0.483 0.000 2.342 224 D HA 0.411 5.450 4.640 0.666 0.000 0.243 224 D C -0.309 176.217 176.300 0.378 0.000 1.019 224 D CA -0.466 53.794 54.000 0.434 0.000 0.864 224 D CB 1.998 42.910 40.800 0.186 0.000 1.315 224 D HN 0.236 nan 8.370 nan 0.000 0.468 225 S N -0.570 115.218 115.700 0.146 0.000 2.648 225 S HA 0.324 5.193 4.470 0.666 0.000 0.305 225 S C 0.923 175.408 174.600 -0.191 0.000 1.094 225 S CA -0.743 57.322 58.200 -0.225 0.000 0.983 225 S CB 2.142 64.924 63.200 -0.696 0.000 1.101 225 S HN 0.467 nan 8.310 nan 0.000 0.514 226 K N 0.406 120.672 120.400 -0.224 0.000 2.283 226 K HA -0.060 4.660 4.320 0.666 0.000 0.202 226 K C 1.539 177.987 176.600 -0.254 0.000 1.048 226 K CA 1.553 57.728 56.287 -0.186 0.000 0.948 226 K CB -0.557 31.852 32.500 -0.151 0.000 0.742 226 K HN 0.599 nan 8.250 nan 0.000 0.458 227 S N 0.022 115.471 115.700 -0.417 0.000 2.555 227 S HA 0.145 5.014 4.470 0.666 0.000 0.230 227 S C 1.397 175.605 174.600 -0.655 0.000 0.978 227 S CA 0.142 57.981 58.200 -0.600 0.000 0.934 227 S CB -0.130 62.516 63.200 -0.924 0.000 0.766 227 S HN 0.652 nan 8.310 nan 0.000 0.533 228 G N -0.010 108.541 108.800 -0.414 0.000 2.131 228 G HA2 -0.194 4.165 3.960 0.666 0.000 0.223 228 G HA3 -0.194 4.165 3.960 0.666 0.000 0.223 228 G C -0.265 174.660 174.900 0.042 0.000 0.990 228 G CA -0.017 44.986 45.100 -0.162 0.000 0.671 228 G HN 0.452 nan 8.290 nan 0.000 0.521 229 Y N -0.460 119.890 120.300 0.083 0.000 2.519 229 Y HA 0.872 5.821 4.550 0.666 0.000 0.324 229 Y C 0.546 176.663 175.900 0.361 0.000 1.214 229 Y CA -1.481 56.733 58.100 0.191 0.000 1.260 229 Y CB 1.257 39.859 38.460 0.237 0.000 1.311 229 Y HN 0.448 nan 8.280 nan 0.000 0.505 230 M N 0.748 120.664 119.600 0.527 0.000 2.575 230 M HA 0.778 5.657 4.480 0.666 0.000 0.284 230 M C -1.760 174.600 176.300 0.100 0.000 1.253 230 M CA -0.859 54.670 55.300 0.381 0.000 0.861 230 M CB 2.398 35.131 32.600 0.222 0.000 1.733 230 M HN 0.286 nan 8.290 nan 0.000 0.462 231 M N 2.630 122.175 119.600 -0.092 0.000 2.395 231 M HA 0.558 5.438 4.480 0.666 0.000 0.307 231 M C -1.161 175.127 176.300 -0.021 0.000 1.091 231 M CA -0.516 54.662 55.300 -0.204 0.000 0.919 231 M CB 1.975 34.211 32.600 -0.608 0.000 1.662 231 M HN 0.906 nan 8.290 nan 0.000 0.440 232 L N 3.760 124.947 121.223 -0.059 0.000 2.473 232 L HA 0.107 4.846 4.340 0.666 0.000 0.268 232 L C -1.206 175.705 176.870 0.069 0.000 1.215 232 L CA -1.261 53.500 54.840 -0.132 0.000 0.823 232 L CB 0.039 41.958 42.059 -0.233 0.000 1.099 232 L HN 0.450 nan 8.230 nan 0.000 0.483 233 P HA -0.180 nan 4.420 nan 0.000 0.216 233 P C 1.453 178.867 177.300 0.191 0.000 1.150 233 P CA 1.608 64.857 63.100 0.249 0.000 0.843 233 P CB -0.046 31.768 31.700 0.190 0.000 0.787 234 T N -4.030 110.597 114.554 0.120 0.000 2.867 234 T HA -0.122 4.628 4.350 0.666 0.000 0.268 234 T C 1.433 176.213 174.700 0.134 0.000 1.057 234 T CA 1.189 63.380 62.100 0.150 0.000 1.136 234 T CB -0.953 68.014 68.868 0.165 0.000 0.874 234 T HN 0.023 nan 8.240 nan 0.000 0.466 235 D N 0.503 120.982 120.400 0.131 0.000 2.084 235 D HA -0.067 4.972 4.640 0.666 0.000 0.194 235 D C 1.683 177.959 176.300 -0.039 0.000 0.990 235 D CA 1.129 55.217 54.000 0.147 0.000 0.826 235 D CB -0.584 40.315 40.800 0.165 0.000 0.971 235 D HN 0.473 nan 8.370 nan 0.000 0.453 236 Y N 1.725 121.876 120.300 -0.249 0.000 2.333 236 Y HA -0.213 4.734 4.550 0.663 0.000 0.290 236 Y C 2.412 178.154 175.900 -0.263 0.000 1.144 236 Y CA 1.473 59.296 58.100 -0.462 0.000 1.228 236 Y CB -0.142 37.811 38.460 -0.845 0.000 0.985 236 Y HN -0.039 nan 8.280 nan 0.000 0.542 237 S N -0.329 115.380 115.700 0.015 0.000 2.440 237 S HA -0.202 4.667 4.470 0.666 0.000 0.238 237 S C 1.799 176.427 174.600 0.047 0.000 1.010 237 S CA 1.427 59.669 58.200 0.070 0.000 0.972 237 S CB -0.943 62.371 63.200 0.189 0.000 0.774 237 S HN 0.560 nan 8.310 nan 0.000 0.501 238 L N 1.015 122.209 121.223 -0.049 0.000 2.376 238 L HA 0.142 4.881 4.340 0.666 0.000 0.219 238 L C 2.250 179.083 176.870 -0.062 0.000 1.133 238 L CA 1.078 55.896 54.840 -0.036 0.000 0.816 238 L CB -0.642 41.355 42.059 -0.103 0.000 0.933 238 L HN 0.563 nan 8.230 nan 0.000 0.449 239 I N -5.088 115.326 120.570 -0.259 0.000 4.057 239 I HA 0.031 4.600 4.170 0.666 0.000 0.334 239 I C 1.901 177.857 176.117 -0.269 0.000 1.308 239 I CA 0.195 61.316 61.300 -0.298 0.000 1.125 239 I CB 0.059 37.793 38.000 -0.444 0.000 1.034 239 I HN 0.111 nan 8.210 nan 0.000 0.401 240 Q N 1.337 121.004 119.800 -0.222 0.000 2.163 240 Q HA 0.045 4.784 4.340 0.666 0.000 0.198 240 Q C 0.565 176.556 176.000 -0.015 0.000 0.954 240 Q CA 0.654 56.398 55.803 -0.098 0.000 0.851 240 Q CB 0.258 28.985 28.738 -0.018 0.000 0.928 240 Q HN 0.524 nan 8.270 nan 0.000 0.459 241 D N 0.848 121.267 120.400 0.032 0.000 2.277 241 D HA 0.035 5.075 4.640 0.666 0.000 0.249 241 D C -1.799 174.497 176.300 -0.006 0.000 1.134 241 D CA -2.026 51.983 54.000 0.016 0.000 0.863 241 D CB 1.664 42.473 40.800 0.015 0.000 1.143 241 D HN -0.059 nan 8.370 nan 0.000 0.458 242 P HA -0.104 nan 4.420 nan 0.000 0.221 242 P C 0.882 178.161 177.300 -0.034 0.000 1.150 242 P CA 0.936 64.017 63.100 -0.031 0.000 0.800 242 P CB 0.546 32.227 31.700 -0.032 0.000 0.787 243 K N -1.136 119.221 120.400 -0.073 0.000 2.062 243 K HA -0.101 4.618 4.320 0.666 0.000 0.205 243 K C 2.356 178.970 176.600 0.023 0.000 1.051 243 K CA 1.190 57.434 56.287 -0.072 0.000 0.941 243 K CB -0.558 31.853 32.500 -0.148 0.000 0.719 243 K HN 0.085 nan 8.250 nan 0.000 0.440 244 Y N 1.246 121.535 120.300 -0.019 0.000 2.181 244 Y HA -0.180 4.767 4.550 0.662 0.000 0.288 244 Y C 2.205 178.080 175.900 -0.043 0.000 1.146 244 Y CA 0.387 58.477 58.100 -0.016 0.000 1.164 244 Y CB -0.788 37.675 38.460 0.006 0.000 0.982 244 Y HN 0.001 nan 8.280 nan 0.000 0.515 245 L N 0.238 121.522 121.223 0.100 0.000 2.042 245 L HA -0.214 4.525 4.340 0.666 0.000 0.210 245 L C 2.526 179.383 176.870 -0.021 0.000 1.076 245 L CA 2.286 57.131 54.840 0.009 0.000 0.749 245 L CB -1.137 40.906 42.059 -0.026 0.000 0.893 245 L HN 0.283 nan 8.230 nan 0.000 0.432 246 S N -0.843 114.841 115.700 -0.026 0.000 2.399 246 S HA -0.177 4.692 4.470 0.666 0.000 0.231 246 S C 2.011 176.542 174.600 -0.115 0.000 1.022 246 S CA 1.578 59.742 58.200 -0.060 0.000 0.983 246 S CB -1.014 62.155 63.200 -0.053 0.000 0.803 246 S HN 0.542 nan 8.310 nan 0.000 0.480 247 I N 1.273 121.770 120.570 -0.122 0.000 2.353 247 I HA -0.060 4.510 4.170 0.666 0.000 0.248 247 I C 2.430 178.322 176.117 -0.376 0.000 1.119 247 I CA 0.564 61.687 61.300 -0.295 0.000 1.417 247 I CB -0.487 37.388 38.000 -0.208 0.000 1.078 247 I HN 0.170 nan 8.210 nan 0.000 0.421 248 V N 1.289 121.127 119.914 -0.126 0.000 2.282 248 V HA -0.327 4.192 4.120 0.666 0.000 0.249 248 V C 2.468 178.506 176.094 -0.094 0.000 1.057 248 V CA 1.987 64.276 62.300 -0.019 0.000 1.032 248 V CB -0.730 31.142 31.823 0.082 0.000 0.645 248 V HN 0.403 nan 8.190 nan 0.000 0.447 249 K N -0.420 119.922 120.400 -0.096 0.000 2.097 249 K HA -0.190 4.529 4.320 0.666 0.000 0.206 249 K C 2.165 178.697 176.600 -0.112 0.000 1.049 249 K CA 1.583 57.823 56.287 -0.079 0.000 0.933 249 K CB -0.180 32.282 32.500 -0.064 0.000 0.717 249 K HN 0.574 nan 8.250 nan 0.000 0.442 250 E N -0.209 119.870 120.200 -0.202 0.000 2.051 250 E HA -0.179 4.571 4.350 0.666 0.000 0.192 250 E C 1.831 178.346 176.600 -0.142 0.000 0.991 250 E CA 1.234 57.509 56.400 -0.208 0.000 0.799 250 E CB -0.065 29.427 29.700 -0.347 0.000 0.748 250 E HN 0.306 nan 8.360 nan 0.000 0.449 251 Y N 0.191 120.338 120.300 -0.255 0.000 2.314 251 Y HA -0.014 4.935 4.550 0.663 0.000 0.293 251 Y C 2.244 177.987 175.900 -0.263 0.000 1.129 251 Y CA 0.501 58.372 58.100 -0.381 0.000 1.201 251 Y CB -0.842 36.996 38.460 -1.037 0.000 0.999 251 Y HN 0.032 nan 8.280 nan 0.000 0.541 252 A N 0.058 122.858 122.820 -0.034 0.000 2.019 252 A HA -0.163 4.557 4.320 0.666 0.000 0.219 252 A C 1.850 179.457 177.584 0.038 0.000 1.164 252 A CA 1.688 53.757 52.037 0.053 0.000 0.644 252 A CB -0.443 18.592 19.000 0.059 0.000 0.805 252 A HN 0.427 nan 8.150 nan 0.000 0.449 253 N N -0.687 118.026 118.700 0.021 0.000 2.205 253 N HA 0.037 5.177 4.740 0.666 0.000 0.201 253 N C -0.873 174.658 175.510 0.035 0.000 1.128 253 N CA 0.272 53.334 53.050 0.020 0.000 0.867 253 N CB 0.717 39.204 38.487 -0.000 0.000 0.996 253 N HN 0.353 nan 8.380 nan 0.000 0.503 254 D N 0.415 120.857 120.400 0.070 0.000 2.351 254 D HA 0.126 5.165 4.640 0.666 0.000 0.235 254 D C 0.702 177.083 176.300 0.133 0.000 1.331 254 D CA -0.158 53.894 54.000 0.086 0.000 0.959 254 D CB 0.717 41.574 40.800 0.095 0.000 1.432 254 D HN -0.134 nan 8.370 nan 0.000 0.544 255 Q N 0.943 120.785 119.800 0.071 0.000 2.045 255 Q HA -0.209 4.530 4.340 0.666 0.000 0.206 255 Q C 0.965 176.960 176.000 -0.008 0.000 0.991 255 Q CA 2.105 57.929 55.803 0.035 0.000 0.851 255 Q CB 0.130 28.796 28.738 -0.121 0.000 0.911 255 Q HN 0.452 nan 8.270 nan 0.000 0.418 256 D N 0.259 120.633 120.400 -0.044 0.000 2.117 256 D HA -0.170 4.870 4.640 0.666 0.000 0.197 256 D C 1.774 178.133 176.300 0.100 0.000 0.987 256 D CA 1.208 55.193 54.000 -0.025 0.000 0.829 256 D CB 0.041 40.831 40.800 -0.017 0.000 0.961 256 D HN 0.061 nan 8.370 nan 0.000 0.460 257 K N -0.966 119.519 120.400 0.142 0.000 2.057 257 K HA -0.175 4.545 4.320 0.666 0.000 0.207 257 K C 2.093 178.834 176.600 0.235 0.000 1.049 257 K CA 0.999 57.407 56.287 0.202 0.000 0.931 257 K CB -0.401 32.241 32.500 0.237 0.000 0.714 257 K HN 0.172 nan 8.250 nan 0.000 0.440 258 F N 1.139 121.134 119.950 0.076 0.000 2.095 258 F HA -0.216 4.708 4.527 0.662 0.000 0.298 258 F C 1.682 177.548 175.800 0.109 0.000 1.104 258 F CA 1.372 59.241 58.000 -0.219 0.000 1.232 258 F CB -0.647 38.255 39.000 -0.164 0.000 0.987 258 F HN -0.032 nan 8.300 nan 0.000 0.475 259 F N 1.254 121.007 119.950 -0.328 0.000 2.095 259 F HA -0.169 4.759 4.527 0.668 0.000 0.298 259 F C 2.445 178.128 175.800 -0.195 0.000 1.104 259 F CA 1.745 59.542 58.000 -0.338 0.000 1.232 259 F CB -1.096 37.830 39.000 -0.123 0.000 0.987 259 F HN -0.011 nan 8.300 nan 0.000 0.475 260 K N -0.292 120.165 120.400 0.094 0.000 2.057 260 K HA -0.162 4.557 4.320 0.666 0.000 0.206 260 K C 1.721 178.328 176.600 0.012 0.000 1.050 260 K CA 1.609 57.926 56.287 0.050 0.000 0.935 260 K CB -0.274 32.268 32.500 0.070 0.000 0.715 260 K HN 0.127 nan 8.250 nan 0.000 0.439 261 D N 0.268 120.678 120.400 0.017 0.000 2.144 261 D HA -0.132 4.907 4.640 0.666 0.000 0.200 261 D C 1.591 177.868 176.300 -0.038 0.000 0.978 261 D CA 0.745 54.763 54.000 0.029 0.000 0.833 261 D CB -0.217 40.667 40.800 0.140 0.000 0.961 261 D HN 0.060 nan 8.370 nan 0.000 0.470 262 F N 1.253 121.040 119.950 -0.272 0.000 2.102 262 F HA -0.230 4.696 4.527 0.665 0.000 0.298 262 F C 2.536 178.239 175.800 -0.162 0.000 1.105 262 F CA 1.578 59.417 58.000 -0.270 0.000 1.239 262 F CB -0.289 38.369 39.000 -0.569 0.000 0.991 262 F HN -0.132 nan 8.300 nan 0.000 0.474 263 S N -0.021 115.632 115.700 -0.078 0.000 2.359 263 S HA -0.249 4.621 4.470 0.666 0.000 0.224 263 S C 2.078 176.624 174.600 -0.090 0.000 1.035 263 S CA 1.857 60.016 58.200 -0.070 0.000 1.018 263 S CB -0.364 62.812 63.200 -0.040 0.000 0.876 263 S HN 0.501 nan 8.310 nan 0.000 0.448 264 K N 0.737 121.088 120.400 -0.082 0.000 2.057 264 K HA 0.072 4.791 4.320 0.666 0.000 0.206 264 K C 2.438 178.981 176.600 -0.096 0.000 1.050 264 K CA 1.168 57.413 56.287 -0.070 0.000 0.935 264 K CB -0.370 32.106 32.500 -0.039 0.000 0.715 264 K HN 0.432 nan 8.250 nan 0.000 0.439 265 A N 0.724 123.462 122.820 -0.136 0.000 1.930 265 A HA -0.134 4.585 4.320 0.666 0.000 0.217 265 A C 1.962 179.455 177.584 -0.153 0.000 1.175 265 A CA 0.989 52.944 52.037 -0.137 0.000 0.627 265 A CB -0.544 18.367 19.000 -0.148 0.000 0.815 265 A HN 0.291 nan 8.150 nan 0.000 0.443 266 F N 0.671 120.328 119.950 -0.488 0.000 2.146 266 F HA -0.072 4.852 4.527 0.661 0.000 0.298 266 F C 2.213 177.914 175.800 -0.166 0.000 1.096 266 F CA 1.811 59.557 58.000 -0.423 0.000 1.275 266 F CB -0.297 38.265 39.000 -0.730 0.000 1.008 266 F HN 0.442 nan 8.300 nan 0.000 0.480 267 E N 0.405 120.545 120.200 -0.101 0.000 2.058 267 E HA -0.319 4.430 4.350 0.666 0.000 0.194 267 E C 2.372 178.882 176.600 -0.151 0.000 0.997 267 E CA 1.685 58.011 56.400 -0.123 0.000 0.801 267 E CB -0.301 29.352 29.700 -0.078 0.000 0.746 267 E HN 0.414 nan 8.360 nan 0.000 0.450 268 K N 0.306 120.632 120.400 -0.123 0.000 2.063 268 K HA -0.212 4.508 4.320 0.666 0.000 0.208 268 K C 2.349 178.874 176.600 -0.125 0.000 1.048 268 K CA 1.398 57.619 56.287 -0.110 0.000 0.928 268 K CB -0.261 32.197 32.500 -0.071 0.000 0.713 268 K HN 0.183 nan 8.250 nan 0.000 0.442 269 L N 1.128 122.290 121.223 -0.102 0.000 2.012 269 L HA -0.171 4.568 4.340 0.666 0.000 0.210 269 L C 1.903 178.711 176.870 -0.104 0.000 1.073 269 L CA 1.527 56.342 54.840 -0.041 0.000 0.748 269 L CB -0.406 41.669 42.059 0.027 0.000 0.891 269 L HN 0.188 nan 8.230 nan 0.000 0.431 270 L N -0.660 120.443 121.223 -0.200 0.000 2.376 270 L HA -0.076 4.663 4.340 0.666 0.000 0.219 270 L C 2.200 179.008 176.870 -0.104 0.000 1.133 270 L CA 1.361 56.109 54.840 -0.154 0.000 0.816 270 L CB -0.766 41.167 42.059 -0.210 0.000 0.933 270 L HN 0.398 nan 8.230 nan 0.000 0.449 271 E N -1.611 118.511 120.200 -0.131 0.000 2.476 271 E HA 0.026 4.775 4.350 0.666 0.000 0.199 271 E C -0.096 176.371 176.600 -0.221 0.000 1.021 271 E CA -0.312 56.042 56.400 -0.077 0.000 0.907 271 E CB 0.381 30.084 29.700 0.005 0.000 0.974 271 E HN 0.321 nan 8.360 nan 0.000 0.489 272 D N 0.647 120.792 120.400 -0.425 0.000 2.488 272 D HA 0.035 5.075 4.640 0.666 0.000 0.238 272 D C 1.209 176.872 176.300 -1.062 0.000 1.138 272 D CA 1.444 54.867 54.000 -0.961 0.000 0.873 272 D CB 1.119 41.073 40.800 -1.410 0.000 1.183 272 D HN 0.336 nan 8.370 nan 0.000 0.458 273 G N 2.055 110.297 108.800 -0.930 0.000 2.217 273 G HA2 -0.254 4.106 3.960 0.666 0.000 0.246 273 G HA3 -0.254 4.106 3.960 0.666 0.000 0.246 273 G C 0.425 175.218 174.900 -0.178 0.000 0.990 273 G CA -0.136 44.769 45.100 -0.325 0.000 0.627 273 G HN 0.519 nan 8.290 nan 0.000 0.522 274 I N 2.067 122.481 120.570 -0.260 0.000 2.336 274 I HA 0.388 4.958 4.170 0.666 0.000 0.292 274 I C 0.103 175.962 176.117 -0.429 0.000 0.991 274 I CA -0.574 60.502 61.300 -0.374 0.000 1.227 274 I CB 1.828 39.532 38.000 -0.493 0.000 1.366 274 I HN -0.038 nan 8.210 nan 0.000 0.466 275 T N 6.549 120.857 114.554 -0.411 0.000 2.728 275 T HA 0.399 5.148 4.350 0.666 0.000 0.296 275 T C -0.398 174.058 174.700 -0.405 0.000 0.940 275 T CA -0.142 61.786 62.100 -0.286 0.000 1.013 275 T CB -0.045 68.721 68.868 -0.170 0.000 0.912 275 T HN 0.111 nan 8.240 nan 0.000 0.484 276 F N 4.739 124.648 119.950 -0.068 0.000 2.391 276 F HA 0.372 5.297 4.527 0.664 0.000 0.359 276 F C -1.607 174.159 175.800 -0.058 0.000 1.122 276 F CA -2.541 55.414 58.000 -0.074 0.000 1.120 276 F CB 0.352 39.283 39.000 -0.115 0.000 1.142 276 F HN 0.362 nan 8.300 nan 0.000 0.483 277 P HA 0.049 nan 4.420 nan 0.000 0.268 277 P C 0.363 177.693 177.300 0.050 0.000 1.208 277 P CA -0.184 62.946 63.100 0.049 0.000 0.777 277 P CB 0.762 32.485 31.700 0.038 0.000 0.875 278 K N 0.990 121.405 120.400 0.025 0.000 2.209 278 K HA -0.123 4.597 4.320 0.666 0.000 0.204 278 K C 0.834 177.435 176.600 0.002 0.000 1.048 278 K CA 1.488 57.781 56.287 0.011 0.000 0.940 278 K CB -0.218 32.284 32.500 0.003 0.000 0.729 278 K HN 0.597 nan 8.250 nan 0.000 0.451 279 D N 0.057 120.463 120.400 0.009 0.000 2.358 279 D HA 0.079 5.119 4.640 0.666 0.000 0.224 279 D C 0.130 176.435 176.300 0.009 0.000 1.123 279 D CA -0.304 53.699 54.000 0.006 0.000 0.833 279 D CB -0.129 40.678 40.800 0.011 0.000 0.946 279 D HN 0.012 nan 8.370 nan 0.000 0.505 280 A N 1.421 124.250 122.820 0.014 0.000 2.466 280 A HA 0.418 5.138 4.320 0.666 0.000 0.238 280 A C -1.931 175.620 177.584 -0.055 0.000 1.074 280 A CA -0.835 51.208 52.037 0.010 0.000 0.774 280 A CB -0.371 18.670 19.000 0.068 0.000 1.015 280 A HN 0.112 nan 8.150 nan 0.000 0.498 281 P HA 0.157 nan 4.420 nan 0.000 0.268 281 P C -0.037 177.093 177.300 -0.284 0.000 1.208 281 P CA -0.122 62.895 63.100 -0.139 0.000 0.777 281 P CB 0.297 31.919 31.700 -0.131 0.000 0.875 282 S N 2.535 118.086 115.700 -0.248 0.000 2.576 282 S HA 0.172 5.042 4.470 0.666 0.000 0.272 282 S C -2.053 172.247 174.600 -0.501 0.000 1.352 282 S CA -0.572 57.449 58.200 -0.300 0.000 1.021 282 S CB -0.872 62.217 63.200 -0.184 0.000 0.887 282 S HN 0.403 nan 8.310 nan 0.000 0.542 283 P HA 0.116 nan 4.420 nan 0.000 0.266 283 P C -0.809 176.271 177.300 -0.366 0.000 1.195 283 P CA 0.109 62.901 63.100 -0.513 0.000 0.768 283 P CB 0.173 31.659 31.700 -0.356 0.000 0.838 284 F N 2.053 121.878 119.950 -0.207 0.000 2.385 284 F HA 0.392 5.319 4.527 0.666 0.000 0.336 284 F C 0.869 176.394 175.800 -0.458 0.000 1.100 284 F CA -0.491 57.314 58.000 -0.325 0.000 1.116 284 F CB 0.202 38.960 39.000 -0.403 0.000 1.166 284 F HN 0.083 nan 8.300 nan 0.000 0.511 285 I N 4.253 124.679 120.570 -0.241 0.000 2.390 285 I HA 0.240 4.809 4.170 0.666 0.000 0.283 285 I C -0.893 175.072 176.117 -0.252 0.000 1.016 285 I CA -0.549 60.615 61.300 -0.227 0.000 1.151 285 I CB 0.613 38.547 38.000 -0.111 0.000 1.293 285 I HN 0.275 nan 8.210 nan 0.000 0.458 286 F N 5.440 125.416 119.950 0.044 0.000 2.429 286 F HA 0.301 5.227 4.527 0.664 0.000 0.348 286 F C 0.945 176.580 175.800 -0.273 0.000 1.109 286 F CA -0.553 57.346 58.000 -0.169 0.000 1.232 286 F CB 0.432 39.081 39.000 -0.585 0.000 1.157 286 F HN 0.244 nan 8.300 nan 0.000 0.564 287 K N 1.432 121.806 120.400 -0.042 0.000 2.270 287 K HA 0.200 4.919 4.320 0.666 0.000 0.276 287 K C 0.331 176.833 176.600 -0.164 0.000 1.023 287 K CA -0.278 55.972 56.287 -0.062 0.000 0.955 287 K CB 0.612 33.124 32.500 0.020 0.000 0.975 287 K HN 0.795 nan 8.250 nan 0.000 0.471 288 T N -0.979 113.578 114.554 0.004 0.000 2.766 288 T HA 0.168 4.918 4.350 0.666 0.000 0.295 288 T C 1.871 176.662 174.700 0.152 0.000 1.024 288 T CA -0.603 61.590 62.100 0.156 0.000 1.018 288 T CB 0.448 69.411 68.868 0.158 0.000 1.002 288 T HN 0.436 nan 8.240 nan 0.000 0.532 289 L N 0.092 121.440 121.223 0.208 0.000 2.012 289 L HA -0.111 4.628 4.340 0.666 0.000 0.210 289 L C 3.073 179.998 176.870 0.092 0.000 1.073 289 L CA 2.077 56.997 54.840 0.134 0.000 0.748 289 L CB -0.716 41.412 42.059 0.114 0.000 0.891 289 L HN 0.905 nan 8.230 nan 0.000 0.431 290 E N 0.527 120.781 120.200 0.090 0.000 2.085 290 E HA -0.267 4.482 4.350 0.666 0.000 0.194 290 E C 1.974 178.610 176.600 0.059 0.000 0.994 290 E CA 1.513 57.955 56.400 0.069 0.000 0.801 290 E CB 0.050 29.793 29.700 0.071 0.000 0.743 290 E HN 0.499 nan 8.360 nan 0.000 0.453 291 E N -0.146 120.090 120.200 0.061 0.000 2.204 291 E HA -0.182 4.567 4.350 0.666 0.000 0.194 291 E C 1.914 178.541 176.600 0.044 0.000 0.989 291 E CA 0.849 57.278 56.400 0.048 0.000 0.824 291 E CB 0.066 29.792 29.700 0.043 0.000 0.756 291 E HN 0.384 nan 8.360 nan 0.000 0.477 292 Q N -0.806 119.025 119.800 0.051 0.000 2.425 292 Q HA 0.083 4.822 4.340 0.666 0.000 0.204 292 Q C 0.893 176.919 176.000 0.043 0.000 0.933 292 Q CA 0.379 56.210 55.803 0.047 0.000 0.939 292 Q CB 0.881 29.651 28.738 0.053 0.000 1.044 292 Q HN 0.353 nan 8.270 nan 0.000 0.513 293 G N 1.019 109.845 108.800 0.043 0.000 2.160 293 G HA2 -0.270 4.090 3.960 0.666 0.000 0.251 293 G HA3 -0.270 4.090 3.960 0.666 0.000 0.251 293 G C -0.045 174.879 174.900 0.039 0.000 1.008 293 G CA 0.180 45.303 45.100 0.038 0.000 0.724 293 G HN 0.219 nan 8.290 nan 0.000 0.514 294 L N 0.000 121.251 121.223 0.046 0.000 2.949 294 L HA 0.000 4.739 4.340 0.666 0.000 0.249 294 L CA 0.000 54.867 54.840 0.045 0.000 0.813 294 L CB 0.000 42.090 42.059 0.051 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502