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 3ftg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT XXXXXXXXXX DATA SEQUENCE XRcWALGFYP ADITLTWQLX XXXXXXXXEL VETRPAGDGT FQKWASXXXX DATA SEQUENCE XXXXQNYTcR VYHEGLPEPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.678 174.900 -0.371 0.000 0.946 1 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 2 P HA 0.592 nan 4.420 nan 0.000 0.278 2 P C -1.219 175.764 177.300 -0.529 0.000 1.258 2 P CA -0.178 62.707 63.100 -0.358 0.000 0.811 2 P CB 0.971 32.584 31.700 -0.145 0.000 1.063 3 H N -1.638 117.414 119.070 -0.030 0.000 2.930 3 H HA 0.630 5.191 4.556 0.009 0.000 0.371 3 H C -0.554 174.749 175.328 -0.040 0.000 1.169 3 H CA -0.623 55.386 56.048 -0.064 0.000 1.157 3 H CB 1.891 31.548 29.762 -0.174 0.000 1.789 3 H HN 0.453 nan 8.280 nan 0.000 0.547 4 S N 2.061 117.831 115.700 0.118 0.000 2.607 4 S HA 0.654 5.129 4.470 0.009 0.000 0.273 4 S C -0.985 173.674 174.600 0.098 0.000 1.148 4 S CA -1.010 57.249 58.200 0.098 0.000 0.833 4 S CB 2.226 65.488 63.200 0.104 0.000 1.130 4 S HN 0.632 nan 8.310 nan 0.000 0.470 5 M N 1.645 121.317 119.600 0.120 0.000 2.457 5 M HA 0.671 5.156 4.480 0.009 0.000 0.300 5 M C -1.795 174.619 176.300 0.190 0.000 1.141 5 M CA -0.375 55.015 55.300 0.149 0.000 0.901 5 M CB 1.710 34.411 32.600 0.169 0.000 1.687 5 M HN 0.806 nan 8.290 nan 0.000 0.449 6 R N 3.238 123.860 120.500 0.202 0.000 2.651 6 R HA 0.410 4.756 4.340 0.009 0.000 0.278 6 R C -2.182 174.192 176.300 0.123 0.000 1.010 6 R CA -0.589 55.606 56.100 0.158 0.000 0.896 6 R CB 1.810 32.164 30.300 0.091 0.000 1.211 6 R HN 0.736 nan 8.270 nan 0.000 0.456 7 Y N 1.389 121.781 120.300 0.153 0.000 2.341 7 Y HA 0.454 5.009 4.550 0.008 0.000 0.337 7 Y C -0.109 175.797 175.900 0.009 0.000 1.014 7 Y CA -0.470 57.740 58.100 0.184 0.000 1.111 7 Y CB 1.408 39.956 38.460 0.147 0.000 1.194 7 Y HN 0.382 nan 8.280 nan 0.000 0.462 8 F N 2.471 122.586 119.950 0.275 0.000 2.402 8 F HA 0.420 4.953 4.527 0.009 0.000 0.355 8 F C -0.210 175.654 175.800 0.108 0.000 1.123 8 F CA -0.727 57.381 58.000 0.180 0.000 1.021 8 F CB 1.114 40.224 39.000 0.185 0.000 1.160 8 F HN 0.386 nan 8.300 nan 0.000 0.451 9 E N 1.978 122.291 120.200 0.190 0.000 2.199 9 E HA 0.481 4.837 4.350 0.009 0.000 0.265 9 E C -1.022 175.572 176.600 -0.010 0.000 0.882 9 E CA -0.868 55.533 56.400 0.003 0.000 0.759 9 E CB 2.213 31.927 29.700 0.024 0.000 1.148 9 E HN 0.363 nan 8.360 nan 0.000 0.412 10 T N 1.531 115.995 114.554 -0.149 0.000 2.812 10 T HA 0.613 4.968 4.350 0.009 0.000 0.282 10 T C -0.843 173.805 174.700 -0.086 0.000 0.990 10 T CA -0.681 61.401 62.100 -0.030 0.000 0.960 10 T CB 1.399 70.273 68.868 0.009 0.000 0.948 10 T HN 0.499 nan 8.240 nan 0.000 0.438 11 A N 2.555 125.415 122.820 0.067 0.000 2.318 11 A HA 0.796 5.121 4.320 0.009 0.000 0.317 11 A C -0.194 177.506 177.584 0.194 0.000 1.159 11 A CA -0.827 51.309 52.037 0.165 0.000 0.799 11 A CB 0.883 20.054 19.000 0.285 0.000 1.194 11 A HN 0.989 nan 8.150 nan 0.000 0.479 12 V N 1.760 121.760 119.914 0.144 0.000 2.407 12 V HA 0.761 4.887 4.120 0.009 0.000 0.291 12 V C 0.092 176.255 176.094 0.115 0.000 1.018 12 V CA -0.079 62.292 62.300 0.118 0.000 0.842 12 V CB 0.673 32.536 31.823 0.066 0.000 0.996 12 V HN 1.194 nan 8.190 nan 0.000 0.426 13 S N 5.579 121.361 115.700 0.137 0.000 2.592 13 S HA 0.781 5.257 4.470 0.009 0.000 0.271 13 S C -0.074 174.575 174.600 0.082 0.000 1.326 13 S CA -0.813 57.462 58.200 0.127 0.000 1.024 13 S CB 0.886 64.192 63.200 0.177 0.000 0.921 13 S HN 1.114 nan 8.310 nan 0.000 0.527 14 R N 0.233 120.773 120.500 0.067 0.000 2.604 14 R HA 0.528 4.873 4.340 0.009 0.000 0.281 14 R C -3.241 173.079 176.300 0.034 0.000 1.020 14 R CA -2.156 53.966 56.100 0.036 0.000 0.899 14 R CB 0.662 30.978 30.300 0.028 0.000 1.205 14 R HN 0.408 nan 8.270 nan 0.000 0.450 15 P HA 0.011 nan 4.420 nan 0.000 0.260 15 P C 0.497 177.806 177.300 0.015 0.000 1.207 15 P CA 1.101 64.212 63.100 0.018 0.000 0.780 15 P CB 0.966 32.670 31.700 0.006 0.000 0.789 16 G N 2.840 111.651 108.800 0.018 0.000 2.784 16 G HA2 -0.230 3.735 3.960 0.009 0.000 0.204 16 G HA3 -0.230 3.735 3.960 0.009 0.000 0.204 16 G C -0.398 174.511 174.900 0.015 0.000 1.300 16 G CA -0.288 44.820 45.100 0.013 0.000 0.863 16 G HN 0.604 nan 8.290 nan 0.000 0.541 17 L N 2.263 123.497 121.223 0.019 0.000 2.410 17 L HA 0.707 5.053 4.340 0.009 0.000 0.273 17 L C 1.300 178.186 176.870 0.025 0.000 1.152 17 L CA 0.412 55.265 54.840 0.021 0.000 0.855 17 L CB 1.387 43.460 42.059 0.023 0.000 1.129 17 L HN 0.400 nan 8.230 nan 0.000 0.463 18 E N 2.078 122.291 120.200 0.021 0.000 2.478 18 E HA 0.026 4.381 4.350 0.009 0.000 0.194 18 E C -0.360 176.255 176.600 0.024 0.000 1.045 18 E CA 0.363 56.774 56.400 0.019 0.000 0.868 18 E CB 0.244 29.950 29.700 0.010 0.000 0.885 18 E HN 0.588 nan 8.360 nan 0.000 0.505 19 E N 0.365 120.584 120.200 0.032 0.000 2.176 19 E HA 0.334 4.689 4.350 0.009 0.000 0.267 19 E C -2.558 174.078 176.600 0.060 0.000 0.893 19 E CA -2.923 53.503 56.400 0.044 0.000 0.761 19 E CB 1.444 31.169 29.700 0.042 0.000 1.133 19 E HN -0.085 nan 8.360 nan 0.000 0.409 20 P HA 0.233 nan 4.420 nan 0.000 0.276 20 P C -1.005 176.363 177.300 0.114 0.000 1.244 20 P CA -0.638 62.522 63.100 0.101 0.000 0.801 20 P CB 0.556 32.336 31.700 0.134 0.000 1.006 21 R N 1.692 122.254 120.500 0.104 0.000 2.491 21 R HA 0.216 4.561 4.340 0.009 0.000 0.283 21 R C -1.432 174.965 176.300 0.162 0.000 1.072 21 R CA 0.197 56.361 56.100 0.107 0.000 1.048 21 R CB -0.518 29.816 30.300 0.058 0.000 0.983 21 R HN 0.518 nan 8.270 nan 0.000 0.450 22 Y N 6.269 126.587 120.300 0.031 0.000 2.346 22 Y HA 0.484 5.039 4.550 0.008 0.000 0.332 22 Y C -1.486 174.445 175.900 0.053 0.000 0.985 22 Y CA -1.272 56.824 58.100 -0.006 0.000 1.112 22 Y CB 1.205 39.648 38.460 -0.028 0.000 1.170 22 Y HN 0.453 nan 8.280 nan 0.000 0.447 23 I N 5.058 125.275 120.570 -0.589 0.000 2.465 23 I HA 0.418 4.593 4.170 0.009 0.000 0.291 23 I C -0.430 175.293 176.117 -0.657 0.000 1.014 23 I CA -0.662 60.362 61.300 -0.461 0.000 1.093 23 I CB 1.395 39.275 38.000 -0.201 0.000 1.267 23 I HN 0.612 nan 8.210 nan 0.000 0.431 24 S N 5.269 120.695 115.700 -0.456 0.000 2.513 24 S HA 0.827 5.302 4.470 0.009 0.000 0.299 24 S C -1.059 173.571 174.600 0.050 0.000 1.087 24 S CA -0.363 57.731 58.200 -0.176 0.000 1.012 24 S CB 1.597 64.743 63.200 -0.089 0.000 1.044 24 S HN 0.347 nan 8.310 nan 0.000 0.485 25 V N 3.789 123.812 119.914 0.182 0.000 2.488 25 V HA 0.606 4.732 4.120 0.009 0.000 0.293 25 V C 0.673 176.823 176.094 0.093 0.000 1.027 25 V CA -0.587 61.771 62.300 0.097 0.000 0.862 25 V CB 1.383 33.232 31.823 0.044 0.000 1.008 25 V HN 1.020 nan 8.190 nan 0.000 0.428 26 G N 3.116 111.811 108.800 -0.176 0.000 2.395 26 G HA2 0.586 4.551 3.960 0.009 0.000 0.283 26 G HA3 0.586 4.551 3.960 0.009 0.000 0.283 26 G C -1.500 173.252 174.900 -0.247 0.000 1.178 26 G CA -0.128 44.654 45.100 -0.531 0.000 0.837 26 G HN 0.492 nan 8.290 nan 0.000 0.518 27 Y N 0.261 120.701 120.300 0.233 0.000 2.457 27 Y HA 0.515 5.070 4.550 0.010 0.000 0.343 27 Y C -0.225 175.817 175.900 0.236 0.000 0.994 27 Y CA -0.725 57.577 58.100 0.336 0.000 1.031 27 Y CB 2.751 41.378 38.460 0.278 0.000 1.246 27 Y HN 0.473 nan 8.280 nan 0.000 0.449 28 V N 2.964 123.054 119.914 0.294 0.000 2.680 28 V HA 0.323 4.448 4.120 0.009 0.000 0.309 28 V C -0.690 175.514 176.094 0.184 0.000 1.052 28 V CA -0.876 61.444 62.300 0.033 0.000 0.908 28 V CB 1.696 33.361 31.823 -0.262 0.000 1.001 28 V HN 0.884 nan 8.190 nan 0.000 0.431 29 D N 4.880 125.365 120.400 0.142 0.000 2.764 29 D HA -0.207 4.438 4.640 0.009 0.000 0.223 29 D C 0.755 177.202 176.300 0.245 0.000 1.207 29 D CA 1.467 55.579 54.000 0.187 0.000 0.614 29 D CB -0.771 40.166 40.800 0.228 0.000 1.007 29 D HN 0.747 nan 8.370 nan 0.000 0.407 30 N N -1.750 117.090 118.700 0.235 0.000 2.850 30 N HA -0.242 4.503 4.740 0.009 0.000 0.249 30 N C -0.022 175.736 175.510 0.412 0.000 1.060 30 N CA 1.294 54.478 53.050 0.223 0.000 0.825 30 N CB -0.593 37.964 38.487 0.117 0.000 1.132 30 N HN 0.547 nan 8.380 nan 0.000 0.564 31 K N 1.363 122.070 120.400 0.512 0.000 2.471 31 K HA 0.247 4.572 4.320 0.009 0.000 0.252 31 K C -0.594 176.279 176.600 0.454 0.000 0.938 31 K CA -0.386 56.202 56.287 0.502 0.000 0.796 31 K CB 1.785 34.506 32.500 0.369 0.000 1.161 31 K HN 0.082 nan 8.250 nan 0.000 0.425 32 E N 3.456 123.819 120.200 0.272 0.000 2.480 32 E HA -0.063 4.292 4.350 0.009 0.000 0.258 32 E C 0.094 176.761 176.600 0.112 0.000 0.984 32 E CA 0.224 56.562 56.400 -0.104 0.000 0.930 32 E CB 0.307 29.858 29.700 -0.248 0.000 0.936 32 E HN 0.519 nan 8.360 nan 0.000 0.466 33 F N 3.961 123.787 119.950 -0.207 0.000 2.619 33 F HA 0.226 4.758 4.527 0.008 0.000 0.281 33 F C -0.092 175.581 175.800 -0.212 0.000 1.065 33 F CA -0.139 57.701 58.000 -0.268 0.000 1.304 33 F CB -0.177 38.601 39.000 -0.369 0.000 1.059 33 F HN 0.151 nan 8.300 nan 0.000 0.648 34 V N 0.147 119.633 119.914 -0.714 0.000 3.040 34 V HA 0.822 4.948 4.120 0.009 0.000 0.312 34 V C -0.851 175.176 176.094 -0.111 0.000 1.115 34 V CA -1.075 61.007 62.300 -0.363 0.000 0.998 34 V CB 1.941 33.493 31.823 -0.452 0.000 1.042 34 V HN 0.672 nan 8.190 nan 0.000 0.433 35 R N 2.366 122.943 120.500 0.129 0.000 2.594 35 R HA 0.653 4.998 4.340 0.009 0.000 0.265 35 R C -2.547 173.747 176.300 -0.011 0.000 1.070 35 R CA -0.527 55.628 56.100 0.091 0.000 0.909 35 R CB 2.175 32.435 30.300 -0.067 0.000 1.243 35 R HN 0.889 nan 8.270 nan 0.000 0.455 36 F N 2.711 122.399 119.950 -0.438 0.000 2.522 36 F HA 0.605 5.138 4.527 0.009 0.000 0.324 36 F C -1.286 174.305 175.800 -0.348 0.000 1.077 36 F CA -0.560 57.100 58.000 -0.567 0.000 0.944 36 F CB 2.045 40.426 39.000 -1.032 0.000 1.175 36 F HN 0.643 nan 8.300 nan 0.000 0.468 37 D N 2.164 122.124 120.400 -0.733 0.000 2.966 37 D HA 0.129 4.774 4.640 0.009 0.000 0.222 37 D C 0.015 176.028 176.300 -0.479 0.000 1.292 37 D CA -0.076 53.697 54.000 -0.378 0.000 0.907 37 D CB 2.205 42.842 40.800 -0.271 0.000 1.621 37 D HN 0.524 nan 8.370 nan 0.000 0.557 38 S N 2.959 118.619 115.700 -0.066 0.000 2.406 38 S HA -0.122 4.353 4.470 0.009 0.000 0.228 38 S C 1.084 175.660 174.600 -0.040 0.000 1.020 38 S CA 1.394 59.630 58.200 0.061 0.000 0.965 38 S CB 0.050 63.404 63.200 0.256 0.000 0.798 38 S HN 0.463 nan 8.310 nan 0.000 0.488 39 D N 1.932 122.294 120.400 -0.063 0.000 2.085 39 D HA 0.225 4.871 4.640 0.009 0.000 0.199 39 D C 1.120 177.367 176.300 -0.088 0.000 0.981 39 D CA 1.116 55.083 54.000 -0.055 0.000 0.834 39 D CB -0.971 39.800 40.800 -0.048 0.000 0.992 39 D HN 0.571 nan 8.370 nan 0.000 0.457 40 A N 1.426 124.169 122.820 -0.130 0.000 2.573 40 A HA -0.214 4.112 4.320 0.009 0.000 0.264 40 A C 0.927 178.436 177.584 -0.125 0.000 0.934 40 A CA 0.828 52.778 52.037 -0.146 0.000 0.956 40 A CB -0.250 18.622 19.000 -0.213 0.000 0.798 40 A HN 0.281 nan 8.150 nan 0.000 0.439 41 E N 1.532 121.674 120.200 -0.097 0.000 3.083 41 E HA -0.306 4.049 4.350 0.009 0.000 0.249 41 E C 0.661 177.216 176.600 -0.076 0.000 0.926 41 E CA 2.707 59.059 56.400 -0.080 0.000 1.459 41 E CB -0.416 29.235 29.700 -0.082 0.000 1.494 41 E HN 0.951 nan 8.360 nan 0.000 0.424 42 N N 0.711 119.358 118.700 -0.089 0.000 2.410 42 N HA 0.387 5.132 4.740 0.009 0.000 0.287 42 N C -2.934 172.499 175.510 -0.128 0.000 1.044 42 N CA -1.679 51.321 53.050 -0.084 0.000 0.881 42 N CB 1.485 39.942 38.487 -0.051 0.000 1.405 42 N HN -0.032 nan 8.380 nan 0.000 0.490 43 P HA 0.532 nan 4.420 nan 0.000 0.300 43 P C -1.236 175.871 177.300 -0.323 0.000 1.326 43 P CA -0.500 62.385 63.100 -0.358 0.000 0.844 43 P CB 1.263 32.674 31.700 -0.482 0.000 0.992 44 R N 0.661 120.936 120.500 -0.375 0.000 2.781 44 R HA 0.394 4.740 4.340 0.009 0.000 0.268 44 R C -0.857 175.403 176.300 -0.068 0.000 1.047 44 R CA -0.976 55.069 56.100 -0.091 0.000 0.925 44 R CB 0.538 30.859 30.300 0.034 0.000 1.246 44 R HN 0.145 nan 8.270 nan 0.000 0.456 45 Y N 1.563 121.967 120.300 0.172 0.000 2.734 45 Y HA 0.068 4.623 4.550 0.009 0.000 0.353 45 Y C -0.097 175.747 175.900 -0.093 0.000 1.244 45 Y CA -0.062 58.140 58.100 0.169 0.000 1.950 45 Y CB -0.134 38.529 38.460 0.338 0.000 2.028 45 Y HN 0.489 nan 8.280 nan 0.000 0.421 46 E N 3.074 123.219 120.200 -0.092 0.000 2.534 46 E HA -0.058 4.298 4.350 0.009 0.000 0.264 46 E C -2.360 174.083 176.600 -0.261 0.000 0.981 46 E CA -0.991 55.248 56.400 -0.268 0.000 0.948 46 E CB 0.271 29.840 29.700 -0.217 0.000 0.934 46 E HN 0.224 nan 8.360 nan 0.000 0.459 47 P HA 0.269 nan 4.420 nan 0.000 0.284 47 P C -0.378 176.815 177.300 -0.180 0.000 1.253 47 P CA -0.369 62.589 63.100 -0.237 0.000 0.800 47 P CB 1.019 32.573 31.700 -0.244 0.000 0.961 48 R N 1.071 121.476 120.500 -0.158 0.000 2.629 48 R HA 0.610 4.955 4.340 0.009 0.000 0.386 48 R C -0.368 175.855 176.300 -0.128 0.000 1.071 48 R CA -0.214 55.803 56.100 -0.137 0.000 1.104 48 R CB 0.502 30.722 30.300 -0.133 0.000 1.370 48 R HN 0.549 nan 8.270 nan 0.000 0.574 49 A N 0.453 123.161 122.820 -0.186 0.000 2.547 49 A HA 0.556 4.882 4.320 0.009 0.000 0.297 49 A C -2.387 175.040 177.584 -0.262 0.000 1.056 49 A CA -1.028 50.877 52.037 -0.220 0.000 0.688 49 A CB 1.841 20.632 19.000 -0.349 0.000 1.282 49 A HN -0.148 nan 8.150 nan 0.000 0.400 50 P HA -0.086 nan 4.420 nan 0.000 0.219 50 P C 1.422 178.751 177.300 0.049 0.000 1.150 50 P CA 1.237 64.335 63.100 -0.005 0.000 0.814 50 P CB -0.047 31.696 31.700 0.072 0.000 0.787 51 W N -1.879 119.469 121.300 0.080 0.000 2.595 51 W HA 0.070 4.735 4.660 0.008 0.000 0.257 51 W C 0.860 177.454 176.519 0.126 0.000 1.267 51 W CA 0.417 57.815 57.345 0.089 0.000 1.300 51 W CB -1.426 28.077 29.460 0.072 0.000 1.120 51 W HN -0.106 nan 8.180 nan 0.000 0.618 52 M N 1.398 120.795 119.600 -0.340 0.000 2.595 52 M HA -0.023 4.462 4.480 0.009 0.000 0.248 52 M C 1.657 178.040 176.300 0.137 0.000 1.119 52 M CA 0.859 56.049 55.300 -0.183 0.000 1.079 52 M CB -0.653 31.749 32.600 -0.330 0.000 1.472 52 M HN 0.040 nan 8.290 nan 0.000 0.501 53 E N 0.000 120.269 120.200 0.115 0.000 2.204 53 E HA -0.208 4.148 4.350 0.009 0.000 0.194 53 E C 1.723 178.439 176.600 0.194 0.000 0.989 53 E CA 0.877 57.376 56.400 0.164 0.000 0.824 53 E CB -0.097 29.653 29.700 0.084 0.000 0.756 53 E HN 0.490 nan 8.360 nan 0.000 0.477 54 Q N 1.031 120.930 119.800 0.164 0.000 2.436 54 Q HA -0.072 4.273 4.340 0.009 0.000 0.209 54 Q C 0.176 176.247 176.000 0.118 0.000 0.965 54 Q CA 0.510 56.397 55.803 0.140 0.000 0.910 54 Q CB 0.239 29.058 28.738 0.135 0.000 0.980 54 Q HN 0.026 nan 8.270 nan 0.000 0.491 55 E N 0.096 120.351 120.200 0.092 0.000 2.360 55 E HA 0.225 4.581 4.350 0.009 0.000 0.269 55 E C -0.365 176.315 176.600 0.133 0.000 1.022 55 E CA 0.314 56.679 56.400 -0.057 0.000 0.887 55 E CB 0.894 30.255 29.700 -0.565 0.000 0.990 55 E HN 0.335 nan 8.360 nan 0.000 0.426 56 G N 3.236 112.100 108.800 0.106 0.000 2.332 56 G HA2 0.340 4.305 3.960 0.009 0.000 0.310 56 G HA3 0.340 4.305 3.960 0.009 0.000 0.310 56 G C -2.424 172.649 174.900 0.288 0.000 1.123 56 G CA -1.462 43.765 45.100 0.212 0.000 0.873 56 G HN 0.231 nan 8.290 nan 0.000 0.460 57 P HA -0.018 nan 4.420 nan 0.000 0.248 57 P C 0.295 177.749 177.300 0.257 0.000 1.127 57 P CA 1.280 64.641 63.100 0.434 0.000 0.801 57 P CB 0.569 32.439 31.700 0.284 0.000 0.732 58 E N 3.245 123.584 120.200 0.231 0.000 1.292 58 E HA -0.190 4.165 4.350 0.009 0.000 0.213 58 E C 0.635 177.299 176.600 0.106 0.000 1.008 58 E CA 0.079 56.567 56.400 0.148 0.000 1.133 58 E CB -1.663 28.120 29.700 0.138 0.000 4.713 58 E HN 0.225 nan 8.360 nan 0.000 0.657 59 Y N 0.385 120.629 120.300 -0.093 0.000 2.263 59 Y HA 0.083 4.639 4.550 0.009 0.000 0.292 59 Y C 1.586 177.296 175.900 -0.317 0.000 1.130 59 Y CA 2.251 60.187 58.100 -0.272 0.000 1.179 59 Y CB -0.221 37.964 38.460 -0.459 0.000 0.998 59 Y HN 0.222 nan 8.280 nan 0.000 0.532 60 W N 0.794 122.149 121.300 0.091 0.000 2.409 60 W HA -0.074 4.591 4.660 0.009 0.000 0.299 60 W C 2.333 178.843 176.519 -0.016 0.000 1.203 60 W CA 0.795 58.144 57.345 0.007 0.000 1.298 60 W CB -0.341 29.194 29.460 0.126 0.000 1.127 60 W HN -0.054 nan 8.180 nan 0.000 0.528 61 E N 0.797 121.118 120.200 0.202 0.000 2.058 61 E HA -0.231 4.125 4.350 0.009 0.000 0.194 61 E C 1.968 178.587 176.600 0.033 0.000 0.997 61 E CA 1.400 57.871 56.400 0.118 0.000 0.801 61 E CB -0.448 29.312 29.700 0.101 0.000 0.746 61 E HN 0.204 nan 8.360 nan 0.000 0.450 62 R N 0.902 121.371 120.500 -0.050 0.000 2.103 62 R HA -0.169 4.176 4.340 0.009 0.000 0.234 62 R C 2.214 178.416 176.300 -0.162 0.000 1.132 62 R CA 1.920 57.944 56.100 -0.126 0.000 0.925 62 R CB -0.127 30.049 30.300 -0.208 0.000 0.842 62 R HN 0.086 nan 8.270 nan 0.000 0.430 63 E N -0.669 119.365 120.200 -0.277 0.000 2.047 63 E HA -0.120 4.236 4.350 0.009 0.000 0.191 63 E C 2.091 178.777 176.600 0.142 0.000 0.987 63 E CA 1.819 58.068 56.400 -0.252 0.000 0.799 63 E CB -0.439 28.889 29.700 -0.620 0.000 0.752 63 E HN 0.427 nan 8.360 nan 0.000 0.449 64 T N 1.701 116.423 114.554 0.280 0.000 2.699 64 T HA -0.244 4.112 4.350 0.009 0.000 0.268 64 T C 1.985 176.773 174.700 0.146 0.000 1.036 64 T CA 1.913 64.210 62.100 0.329 0.000 1.147 64 T CB -0.218 68.832 68.868 0.303 0.000 0.862 64 T HN 0.203 nan 8.240 nan 0.000 0.446 65 Q N 0.663 120.507 119.800 0.074 0.000 2.119 65 Q HA -0.081 4.264 4.340 0.009 0.000 0.201 65 Q C 2.221 178.203 176.000 -0.030 0.000 0.972 65 Q CA 1.366 57.181 55.803 0.021 0.000 0.847 65 Q CB -0.036 28.709 28.738 0.011 0.000 0.903 65 Q HN 0.417 nan 8.270 nan 0.000 0.433 66 K N -0.200 120.171 120.400 -0.049 0.000 2.074 66 K HA -0.173 4.153 4.320 0.009 0.000 0.209 66 K C 1.963 178.492 176.600 -0.118 0.000 1.048 66 K CA 1.381 57.615 56.287 -0.089 0.000 0.926 66 K CB -0.241 32.183 32.500 -0.127 0.000 0.713 66 K HN 0.297 nan 8.250 nan 0.000 0.444 67 A N 0.891 123.627 122.820 -0.139 0.000 2.067 67 A HA -0.161 4.165 4.320 0.009 0.000 0.219 67 A C 1.844 179.151 177.584 -0.463 0.000 1.158 67 A CA 1.448 53.239 52.037 -0.410 0.000 0.661 67 A CB -0.192 18.211 19.000 -0.995 0.000 0.801 67 A HN 0.074 nan 8.150 nan 0.000 0.452 68 K N -0.134 120.123 120.400 -0.239 0.000 2.057 68 K HA -0.011 4.315 4.320 0.009 0.000 0.206 68 K C 2.035 178.557 176.600 -0.131 0.000 1.050 68 K CA 1.281 57.484 56.287 -0.140 0.000 0.935 68 K CB -0.804 31.675 32.500 -0.034 0.000 0.715 68 K HN 0.397 nan 8.250 nan 0.000 0.439 69 G N 0.525 109.260 108.800 -0.108 0.000 2.459 69 G HA2 -0.271 3.694 3.960 0.009 0.000 0.217 69 G HA3 -0.271 3.694 3.960 0.009 0.000 0.217 69 G C 1.310 176.184 174.900 -0.044 0.000 1.183 69 G CA 0.518 45.582 45.100 -0.061 0.000 0.776 69 G HN 0.251 nan 8.290 nan 0.000 0.552 70 Q N 0.516 120.240 119.800 -0.127 0.000 2.096 70 Q HA -0.119 4.227 4.340 0.009 0.000 0.204 70 Q C 2.469 178.409 176.000 -0.099 0.000 0.982 70 Q CA 1.422 57.193 55.803 -0.053 0.000 0.850 70 Q CB -0.361 28.313 28.738 -0.107 0.000 0.901 70 Q HN 0.676 nan 8.270 nan 0.000 0.422 71 E N 0.832 120.736 120.200 -0.493 0.000 2.033 71 E HA -0.224 4.132 4.350 0.009 0.000 0.199 71 E C 2.083 178.668 176.600 -0.024 0.000 1.011 71 E CA 0.981 57.177 56.400 -0.340 0.000 0.815 71 E CB -0.128 29.422 29.700 -0.251 0.000 0.755 71 E HN 0.342 nan 8.360 nan 0.000 0.451 72 Q N 0.177 119.972 119.800 -0.009 0.000 2.062 72 Q HA -0.231 4.114 4.340 0.009 0.000 0.209 72 Q C 1.919 177.969 176.000 0.083 0.000 0.996 72 Q CA 1.743 57.565 55.803 0.031 0.000 0.859 72 Q CB -0.877 27.875 28.738 0.022 0.000 0.920 72 Q HN 0.492 nan 8.270 nan 0.000 0.415 73 W N 0.251 121.524 121.300 -0.044 0.000 2.355 73 W HA -0.191 4.473 4.660 0.007 0.000 0.309 73 W C 1.936 178.404 176.519 -0.084 0.000 1.206 73 W CA 1.294 58.596 57.345 -0.070 0.000 1.284 73 W CB -0.414 28.997 29.460 -0.082 0.000 1.145 73 W HN 0.067 nan 8.180 nan 0.000 0.502 74 F N 0.115 120.231 119.950 0.277 0.000 2.234 74 F HA -0.081 4.452 4.527 0.009 0.000 0.299 74 F C 2.681 178.473 175.800 -0.013 0.000 1.087 74 F CA 1.940 60.052 58.000 0.187 0.000 1.340 74 F CB -0.831 38.316 39.000 0.244 0.000 1.031 74 F HN -0.200 nan 8.300 nan 0.000 0.500 75 R N 0.253 120.824 120.500 0.118 0.000 2.061 75 R HA -0.134 4.211 4.340 0.009 0.000 0.230 75 R C 2.234 178.476 176.300 -0.097 0.000 1.140 75 R CA 1.739 57.853 56.100 0.023 0.000 0.940 75 R CB -0.733 29.575 30.300 0.013 0.000 0.839 75 R HN 0.110 nan 8.270 nan 0.000 0.429 76 V N 0.696 120.508 119.914 -0.169 0.000 2.252 76 V HA -0.299 3.826 4.120 0.009 0.000 0.249 76 V C 2.351 178.228 176.094 -0.361 0.000 1.056 76 V CA 2.300 64.448 62.300 -0.253 0.000 1.022 76 V CB -0.469 31.187 31.823 -0.279 0.000 0.641 76 V HN 0.435 nan 8.190 nan 0.000 0.445 77 S N -0.309 115.077 115.700 -0.524 0.000 2.359 77 S HA -0.185 4.290 4.470 0.009 0.000 0.224 77 S C 1.892 176.224 174.600 -0.448 0.000 1.035 77 S CA 1.370 59.191 58.200 -0.633 0.000 1.018 77 S CB -0.471 62.140 63.200 -0.982 0.000 0.876 77 S HN 0.328 nan 8.310 nan 0.000 0.448 78 L N 2.217 123.288 121.223 -0.254 0.000 2.051 78 L HA -0.159 4.186 4.340 0.009 0.000 0.214 78 L C 2.392 179.132 176.870 -0.217 0.000 1.076 78 L CA 1.713 56.469 54.840 -0.139 0.000 0.758 78 L CB -0.967 41.106 42.059 0.023 0.000 0.890 78 L HN 0.283 nan 8.230 nan 0.000 0.433 79 R N -0.802 119.563 120.500 -0.225 0.000 2.075 79 R HA -0.144 4.201 4.340 0.009 0.000 0.230 79 R C 1.915 177.998 176.300 -0.361 0.000 1.140 79 R CA 1.414 57.373 56.100 -0.235 0.000 0.928 79 R CB -0.837 29.348 30.300 -0.192 0.000 0.834 79 R HN 0.442 nan 8.270 nan 0.000 0.429 80 N N 1.360 119.776 118.700 -0.473 0.000 2.069 80 N HA -0.202 4.543 4.740 0.009 0.000 0.196 80 N C 1.970 176.848 175.510 -1.053 0.000 1.024 80 N CA 1.402 54.000 53.050 -0.754 0.000 0.869 80 N CB -0.581 37.433 38.487 -0.787 0.000 1.035 80 N HN 0.239 nan 8.380 nan 0.000 0.434 81 L N -0.140 120.606 121.223 -0.795 0.000 2.131 81 L HA -0.122 4.224 4.340 0.009 0.000 0.210 81 L C 2.163 178.867 176.870 -0.277 0.000 1.092 81 L CA 0.464 54.936 54.840 -0.613 0.000 0.759 81 L CB -0.409 41.109 42.059 -0.902 0.000 0.903 81 L HN 0.114 nan 8.230 nan 0.000 0.435 82 L N 0.358 121.417 121.223 -0.274 0.000 2.042 82 L HA -0.123 4.223 4.340 0.009 0.000 0.210 82 L C 2.445 179.275 176.870 -0.067 0.000 1.076 82 L CA 2.108 56.859 54.840 -0.148 0.000 0.749 82 L CB -1.168 40.786 42.059 -0.175 0.000 0.893 82 L HN 0.169 nan 8.230 nan 0.000 0.432 83 G N -2.271 106.443 108.800 -0.143 0.000 2.404 83 G HA2 -0.268 3.697 3.960 0.009 0.000 0.214 83 G HA3 -0.268 3.697 3.960 0.009 0.000 0.214 83 G C 1.380 176.301 174.900 0.035 0.000 1.189 83 G CA 0.522 45.582 45.100 -0.066 0.000 0.789 83 G HN 0.316 nan 8.290 nan 0.000 0.533 84 Y N 0.058 120.269 120.300 -0.149 0.000 2.173 84 Y HA -0.159 4.397 4.550 0.010 0.000 0.282 84 Y C 1.997 177.708 175.900 -0.315 0.000 1.192 84 Y CA 0.473 58.414 58.100 -0.266 0.000 1.176 84 Y CB -0.841 37.397 38.460 -0.369 0.000 0.969 84 Y HN 0.386 nan 8.280 nan 0.000 0.519 85 Y N -1.318 119.045 120.300 0.106 0.000 2.531 85 Y HA 0.189 4.743 4.550 0.008 0.000 0.249 85 Y C 0.704 176.642 175.900 0.063 0.000 1.168 85 Y CA -0.469 57.688 58.100 0.095 0.000 1.226 85 Y CB -0.004 38.543 38.460 0.145 0.000 1.177 85 Y HN -0.060 nan 8.280 nan 0.000 0.527 86 N N 1.735 120.522 118.700 0.145 0.000 2.740 86 N HA -0.222 4.524 4.740 0.009 0.000 0.248 86 N C -0.930 174.643 175.510 0.104 0.000 1.062 86 N CA 0.680 53.786 53.050 0.095 0.000 0.704 86 N CB -1.053 37.484 38.487 0.083 0.000 0.968 86 N HN 0.504 nan 8.380 nan 0.000 0.547 87 Q N -0.150 119.713 119.800 0.105 0.000 2.288 87 Q HA 0.407 4.753 4.340 0.009 0.000 0.258 87 Q C 0.345 176.380 176.000 0.058 0.000 0.957 87 Q CA -0.155 55.702 55.803 0.091 0.000 0.919 87 Q CB 1.020 29.793 28.738 0.059 0.000 1.185 87 Q HN 0.216 nan 8.270 nan 0.000 0.408 88 S N 0.801 116.546 115.700 0.074 0.000 2.598 88 S HA 0.564 5.039 4.470 0.009 0.000 0.267 88 S C 0.017 174.659 174.600 0.070 0.000 1.189 88 S CA -0.764 57.469 58.200 0.054 0.000 1.010 88 S CB 0.653 63.881 63.200 0.048 0.000 1.084 88 S HN 0.751 nan 8.310 nan 0.000 0.541 89 A N -0.313 122.539 122.820 0.054 0.000 2.257 89 A HA 0.640 4.966 4.320 0.009 0.000 0.289 89 A C 0.801 178.428 177.584 0.071 0.000 1.095 89 A CA -0.027 52.045 52.037 0.059 0.000 0.836 89 A CB -0.868 18.152 19.000 0.033 0.000 1.111 89 A HN 1.854 nan 8.150 nan 0.000 0.497 90 G N -0.930 107.913 108.800 0.072 0.000 2.434 90 G HA2 0.442 4.408 3.960 0.009 0.000 0.224 90 G HA3 0.442 4.408 3.960 0.009 0.000 0.224 90 G C 0.427 175.356 174.900 0.048 0.000 0.807 90 G CA 0.506 45.636 45.100 0.051 0.000 1.113 90 G HN 2.518 nan 8.290 nan 0.000 0.327 91 G N -0.789 108.033 108.800 0.037 0.000 2.442 91 G HA2 0.665 4.631 3.960 0.009 0.000 0.296 91 G HA3 0.665 4.631 3.960 0.009 0.000 0.296 91 G C -0.815 173.920 174.900 -0.275 0.000 1.564 91 G CA 0.451 45.495 45.100 -0.094 0.000 0.828 91 G HN 1.365 nan 8.290 nan 0.000 0.571 92 S N 0.295 115.736 115.700 -0.431 0.000 2.433 92 S HA 0.691 5.167 4.470 0.009 0.000 0.310 92 S C -0.369 173.914 174.600 -0.528 0.000 1.097 92 S CA -0.735 57.254 58.200 -0.353 0.000 1.103 92 S CB 0.114 63.221 63.200 -0.155 0.000 0.992 92 S HN 0.521 nan 8.310 nan 0.000 0.469 93 H N 1.604 120.665 119.070 -0.014 0.000 2.771 93 H HA 0.594 5.155 4.556 0.009 0.000 0.367 93 H C -0.091 175.235 175.328 -0.003 0.000 1.172 93 H CA -0.755 55.255 56.048 -0.063 0.000 1.186 93 H CB 1.842 31.605 29.762 0.001 0.000 1.790 93 H HN 0.625 nan 8.280 nan 0.000 0.556 94 T N -0.362 114.231 114.554 0.065 0.000 2.893 94 T HA 0.534 4.890 4.350 0.009 0.000 0.293 94 T C -0.979 173.872 174.700 0.252 0.000 1.027 94 T CA -0.870 61.308 62.100 0.130 0.000 0.988 94 T CB 1.742 70.645 68.868 0.059 0.000 1.043 94 T HN 0.249 nan 8.240 nan 0.000 0.461 95 L N 1.742 123.183 121.223 0.364 0.000 2.386 95 L HA 0.641 4.986 4.340 0.009 0.000 0.271 95 L C -0.983 176.202 176.870 0.525 0.000 0.993 95 L CA -0.287 54.846 54.840 0.489 0.000 0.819 95 L CB 2.186 44.579 42.059 0.556 0.000 1.294 95 L HN 0.904 nan 8.230 nan 0.000 0.414 96 Q N 3.347 123.457 119.800 0.516 0.000 2.397 96 Q HA 0.605 4.950 4.340 0.009 0.000 0.275 96 Q C -1.611 174.667 176.000 0.463 0.000 1.090 96 Q CA -0.689 55.377 55.803 0.439 0.000 0.809 96 Q CB 2.936 31.847 28.738 0.289 0.000 1.362 96 Q HN 0.596 nan 8.270 nan 0.000 0.431 97 Q N 2.107 122.109 119.800 0.337 0.000 2.397 97 Q HA 0.680 5.026 4.340 0.009 0.000 0.275 97 Q C -1.754 174.196 176.000 -0.083 0.000 1.090 97 Q CA -0.610 55.221 55.803 0.047 0.000 0.809 97 Q CB 2.166 31.037 28.738 0.222 0.000 1.362 97 Q HN 0.641 nan 8.270 nan 0.000 0.431 98 M N 2.863 122.308 119.600 -0.258 0.000 2.271 98 M HA 0.457 4.942 4.480 0.009 0.000 0.285 98 M C -1.711 174.460 176.300 -0.214 0.000 1.059 98 M CA -0.267 54.850 55.300 -0.304 0.000 0.940 98 M CB 2.135 34.514 32.600 -0.370 0.000 1.636 98 M HN 0.867 nan 8.290 nan 0.000 0.460 99 S N 2.638 118.272 115.700 -0.110 0.000 2.651 99 S HA 1.070 5.545 4.470 0.009 0.000 0.279 99 S C -0.415 174.294 174.600 0.182 0.000 1.148 99 S CA -0.108 58.125 58.200 0.056 0.000 0.837 99 S CB 2.342 65.586 63.200 0.073 0.000 1.138 99 S HN 1.237 nan 8.310 nan 0.000 0.478 100 G N -0.756 108.216 108.800 0.287 0.000 2.357 100 G HA2 0.423 4.388 3.960 0.009 0.000 0.289 100 G HA3 0.423 4.388 3.960 0.009 0.000 0.289 100 G C -0.868 174.192 174.900 0.267 0.000 1.302 100 G CA -0.230 45.046 45.100 0.294 0.000 0.936 100 G HN 2.184 nan 8.290 nan 0.000 0.513 101 c N -1.081 117.644 118.600 0.207 0.000 2.888 101 c HA 0.852 5.428 4.570 0.009 0.000 0.308 101 c C -1.186 172.983 174.090 0.133 0.000 1.213 101 c CA -1.302 55.097 56.329 0.116 0.000 1.461 101 c CB 1.639 44.141 42.510 -0.013 0.000 1.934 101 c HN 0.775 nan 8.230 nan 0.000 0.474 102 D N 1.584 122.044 120.400 0.099 0.000 2.168 102 D HA 0.712 5.357 4.640 0.009 0.000 0.246 102 D C -0.485 175.830 176.300 0.026 0.000 1.050 102 D CA 0.010 54.065 54.000 0.091 0.000 0.857 102 D CB 1.608 42.477 40.800 0.116 0.000 1.169 102 D HN 0.602 nan 8.370 nan 0.000 0.453 103 L N 1.102 122.344 121.223 0.032 0.000 2.346 103 L HA 0.616 4.961 4.340 0.009 0.000 0.274 103 L C 1.033 177.935 176.870 0.054 0.000 1.007 103 L CA -1.054 53.810 54.840 0.040 0.000 0.818 103 L CB 2.033 44.106 42.059 0.023 0.000 1.284 103 L HN 0.313 nan 8.230 nan 0.000 0.424 104 G N -0.104 108.741 108.800 0.075 0.000 2.562 104 G HA2 0.264 4.229 3.960 0.009 0.000 0.275 104 G HA3 0.264 4.229 3.960 0.009 0.000 0.275 104 G C 0.950 175.931 174.900 0.135 0.000 1.196 104 G CA 0.111 45.250 45.100 0.065 0.000 0.908 104 G HN 0.759 nan 8.290 nan 0.000 0.524 105 S N -0.309 115.445 115.700 0.089 0.000 2.440 105 S HA -0.194 4.281 4.470 0.009 0.000 0.240 105 S C 1.498 176.265 174.600 0.279 0.000 1.014 105 S CA 1.727 60.017 58.200 0.151 0.000 0.980 105 S CB -0.206 63.028 63.200 0.056 0.000 0.775 105 S HN 0.710 nan 8.310 nan 0.000 0.499 106 D N -1.179 119.350 120.400 0.215 0.000 2.349 106 D HA -0.099 4.547 4.640 0.009 0.000 0.224 106 D C 0.061 176.576 176.300 0.358 0.000 1.029 106 D CA -0.048 54.062 54.000 0.183 0.000 0.879 106 D CB -0.765 40.093 40.800 0.098 0.000 0.906 106 D HN 0.508 nan 8.370 nan 0.000 0.528 107 W N 0.279 121.653 121.300 0.124 0.000 2.046 107 W HA -0.222 4.443 4.660 0.009 0.000 0.263 107 W C 0.030 176.723 176.519 0.290 0.000 1.048 107 W CA -0.394 57.085 57.345 0.224 0.000 0.474 107 W CB -2.177 27.354 29.460 0.119 0.000 2.069 107 W HN 0.043 nan 8.180 nan 0.000 1.264 108 R N 0.472 121.166 120.500 0.323 0.000 2.573 108 R HA 0.538 4.884 4.340 0.009 0.000 0.272 108 R C 0.136 176.491 176.300 0.092 0.000 1.009 108 R CA -1.358 54.858 56.100 0.193 0.000 1.059 108 R CB 0.716 31.095 30.300 0.132 0.000 1.112 108 R HN -0.088 nan 8.270 nan 0.000 0.517 109 L N 2.755 123.996 121.223 0.031 0.000 2.530 109 L HA -0.003 4.343 4.340 0.009 0.000 0.273 109 L C 0.607 177.466 176.870 -0.017 0.000 1.141 109 L CA 0.731 55.559 54.840 -0.020 0.000 0.905 109 L CB 0.067 42.095 42.059 -0.051 0.000 1.202 109 L HN 0.677 nan 8.230 nan 0.000 0.473 110 L N 4.993 126.205 121.223 -0.019 0.000 2.049 110 L HA 0.113 4.459 4.340 0.009 0.000 0.203 110 L C 0.802 177.626 176.870 -0.077 0.000 1.074 110 L CA 0.868 55.691 54.840 -0.028 0.000 0.749 110 L CB -0.048 42.007 42.059 -0.007 0.000 0.907 110 L HN 0.855 nan 8.230 nan 0.000 0.439 111 R N -1.828 118.598 120.500 -0.123 0.000 2.728 111 R HA 0.456 4.801 4.340 0.009 0.000 0.259 111 R C -0.913 175.176 176.300 -0.350 0.000 1.057 111 R CA -0.493 55.462 56.100 -0.241 0.000 0.908 111 R CB 0.335 30.453 30.300 -0.303 0.000 1.259 111 R HN -0.085 nan 8.270 nan 0.000 0.472 112 G N 1.074 109.657 108.800 -0.361 0.000 2.434 112 G HA2 0.632 4.598 3.960 0.009 0.000 0.330 112 G HA3 0.632 4.598 3.960 0.009 0.000 0.330 112 G C -1.543 173.054 174.900 -0.505 0.000 1.155 112 G CA -0.684 44.229 45.100 -0.311 0.000 0.917 112 G HN 0.394 nan 8.290 nan 0.000 0.493 113 Y N -0.731 119.562 120.300 -0.010 0.000 2.442 113 Y HA 0.625 5.180 4.550 0.007 0.000 0.344 113 Y C -0.307 175.564 175.900 -0.047 0.000 0.976 113 Y CA -0.830 57.253 58.100 -0.028 0.000 1.040 113 Y CB 2.782 41.219 38.460 -0.038 0.000 1.228 113 Y HN 0.483 nan 8.280 nan 0.000 0.451 114 L N 5.016 126.286 121.223 0.078 0.000 2.611 114 L HA 0.469 4.814 4.340 0.009 0.000 0.263 114 L C -1.492 175.361 176.870 -0.030 0.000 0.969 114 L CA -0.100 54.699 54.840 -0.068 0.000 0.894 114 L CB 1.101 43.042 42.059 -0.196 0.000 1.229 114 L HN 0.813 nan 8.230 nan 0.000 0.416 115 Q N 2.930 122.618 119.800 -0.186 0.000 2.511 115 Q HA 0.669 5.014 4.340 0.009 0.000 0.289 115 Q C -1.733 174.069 176.000 -0.330 0.000 1.021 115 Q CA -0.893 54.873 55.803 -0.063 0.000 0.785 115 Q CB 2.629 31.423 28.738 0.094 0.000 1.472 115 Q HN 0.418 nan 8.270 nan 0.000 0.411 116 F N -0.287 119.826 119.950 0.273 0.000 2.591 116 F HA 0.787 5.318 4.527 0.007 0.000 0.309 116 F C -0.805 175.183 175.800 0.313 0.000 1.098 116 F CA -0.718 57.465 58.000 0.306 0.000 0.937 116 F CB 2.686 41.905 39.000 0.365 0.000 1.250 116 F HN 0.814 nan 8.300 nan 0.000 0.447 117 A N 2.133 125.245 122.820 0.488 0.000 2.386 117 A HA 0.745 5.071 4.320 0.009 0.000 0.311 117 A C -2.384 175.429 177.584 0.382 0.000 1.068 117 A CA -0.645 51.626 52.037 0.390 0.000 0.743 117 A CB 1.296 20.460 19.000 0.273 0.000 1.258 117 A HN 0.682 nan 8.150 nan 0.000 0.429 118 Y N 1.416 121.810 120.300 0.157 0.000 2.393 118 Y HA 0.436 4.990 4.550 0.008 0.000 0.341 118 Y C 0.532 176.457 175.900 0.043 0.000 0.988 118 Y CA -0.762 57.364 58.100 0.043 0.000 1.078 118 Y CB 1.171 39.568 38.460 -0.104 0.000 1.203 118 Y HN 0.922 nan 8.280 nan 0.000 0.453 119 E N 3.460 123.411 120.200 -0.415 0.000 2.660 119 E HA -0.267 4.088 4.350 0.009 0.000 0.260 119 E C 1.050 177.589 176.600 -0.102 0.000 1.122 119 E CA 1.255 57.456 56.400 -0.331 0.000 0.755 119 E CB -1.789 27.637 29.700 -0.457 0.000 1.345 119 E HN 1.329 nan 8.360 nan 0.000 0.421 120 G N -0.066 108.736 108.800 0.003 0.000 2.148 120 G HA2 -0.368 3.598 3.960 0.009 0.000 0.254 120 G HA3 -0.368 3.598 3.960 0.009 0.000 0.254 120 G C 0.175 175.120 174.900 0.074 0.000 0.981 120 G CA 0.656 45.786 45.100 0.050 0.000 0.670 120 G HN 0.328 nan 8.290 nan 0.000 0.528 121 R N 0.327 120.886 120.500 0.098 0.000 2.534 121 R HA 0.395 4.740 4.340 0.009 0.000 0.301 121 R C -0.901 175.526 176.300 0.212 0.000 0.961 121 R CA -1.124 55.053 56.100 0.127 0.000 0.871 121 R CB 1.124 31.482 30.300 0.096 0.000 1.170 121 R HN 0.089 nan 8.270 nan 0.000 0.446 122 D N 1.793 122.311 120.400 0.198 0.000 2.648 122 D HA -0.164 4.481 4.640 0.009 0.000 0.229 122 D C -0.030 176.463 176.300 0.322 0.000 1.119 122 D CA 1.059 55.203 54.000 0.239 0.000 0.850 122 D CB 0.456 41.361 40.800 0.174 0.000 1.169 122 D HN 0.520 nan 8.370 nan 0.000 0.489 123 Y N 2.844 123.276 120.300 0.220 0.000 2.740 123 Y HA 0.389 4.947 4.550 0.013 0.000 0.257 123 Y C 0.220 176.210 175.900 0.150 0.000 1.064 123 Y CA 0.010 58.229 58.100 0.198 0.000 1.351 123 Y CB 0.682 39.279 38.460 0.228 0.000 1.439 123 Y HN 0.422 nan 8.280 nan 0.000 0.488 124 I N 0.686 121.449 120.570 0.321 0.000 2.913 124 I HA 0.666 4.842 4.170 0.009 0.000 0.302 124 I C -1.851 174.555 176.117 0.482 0.000 1.246 124 I CA -1.083 60.347 61.300 0.217 0.000 1.010 124 I CB 2.200 40.173 38.000 -0.045 0.000 1.259 124 I HN 0.192 nan 8.210 nan 0.000 0.434 125 A N 5.765 128.881 122.820 0.493 0.000 2.547 125 A HA 0.612 4.937 4.320 0.009 0.000 0.297 125 A C -1.892 176.003 177.584 0.520 0.000 1.056 125 A CA -0.485 51.836 52.037 0.472 0.000 0.688 125 A CB 1.646 20.817 19.000 0.284 0.000 1.282 125 A HN 0.550 nan 8.150 nan 0.000 0.400 126 L N 2.219 123.642 121.223 0.334 0.000 2.360 126 L HA 0.295 4.640 4.340 0.009 0.000 0.276 126 L C 0.136 176.976 176.870 -0.049 0.000 1.121 126 L CA -0.109 54.687 54.840 -0.073 0.000 0.845 126 L CB -0.064 41.848 42.059 -0.245 0.000 1.143 126 L HN 0.704 nan 8.230 nan 0.000 0.452 127 N N 3.057 121.694 118.700 -0.106 0.000 2.381 127 N HA -0.060 4.686 4.740 0.009 0.000 0.241 127 N C 0.870 176.319 175.510 -0.102 0.000 1.279 127 N CA 0.080 53.092 53.050 -0.064 0.000 0.896 127 N CB 0.453 38.906 38.487 -0.057 0.000 1.118 127 N HN 0.688 nan 8.380 nan 0.000 0.438 128 E N 0.286 120.439 120.200 -0.078 0.000 2.331 128 E HA -0.215 4.140 4.350 0.009 0.000 0.199 128 E C 0.189 176.725 176.600 -0.106 0.000 1.008 128 E CA 0.886 57.222 56.400 -0.106 0.000 0.843 128 E CB 0.086 29.736 29.700 -0.084 0.000 0.761 128 E HN 0.553 nan 8.360 nan 0.000 0.507 129 D N 0.460 120.805 120.400 -0.092 0.000 2.352 129 D HA -0.154 4.492 4.640 0.009 0.000 0.232 129 D C 0.938 177.173 176.300 -0.108 0.000 1.055 129 D CA 0.173 54.122 54.000 -0.086 0.000 0.891 129 D CB -0.473 40.288 40.800 -0.067 0.000 0.897 129 D HN 0.368 nan 8.370 nan 0.000 0.529 130 L N -1.771 119.367 121.223 -0.141 0.000 3.970 130 L HA -0.311 4.034 4.340 0.009 0.000 0.425 130 L C 1.140 177.907 176.870 -0.172 0.000 1.162 130 L CA 0.954 55.702 54.840 -0.153 0.000 0.968 130 L CB -1.741 40.259 42.059 -0.098 0.000 1.896 130 L HN 0.215 nan 8.230 nan 0.000 1.006 131 K N -0.876 119.396 120.400 -0.213 0.000 2.589 131 K HA 0.135 4.460 4.320 0.009 0.000 0.218 131 K C 0.354 176.827 176.600 -0.212 0.000 1.468 131 K CA 0.846 57.035 56.287 -0.163 0.000 1.002 131 K CB 0.913 33.364 32.500 -0.082 0.000 1.200 131 K HN 0.461 nan 8.250 nan 0.000 0.614 132 T N -2.686 111.673 114.554 -0.326 0.000 2.843 132 T HA 0.588 4.944 4.350 0.009 0.000 0.302 132 T C -1.610 172.881 174.700 -0.349 0.000 1.232 132 T CA -0.891 61.057 62.100 -0.254 0.000 1.009 132 T CB 0.937 69.781 68.868 -0.041 0.000 1.254 132 T HN 0.104 nan 8.240 nan 0.000 0.504 133 W N 0.184 121.546 121.300 0.104 0.000 2.736 133 W HA 0.589 5.252 4.660 0.005 0.000 0.335 133 W C -0.386 176.170 176.519 0.062 0.000 1.059 133 W CA -0.824 56.586 57.345 0.108 0.000 1.226 133 W CB 1.781 31.326 29.460 0.140 0.000 1.416 133 W HN 0.608 nan 8.180 nan 0.000 0.505 134 T N 2.917 117.650 114.554 0.297 0.000 2.727 134 T HA 0.551 4.906 4.350 0.009 0.000 0.298 134 T C -0.028 174.758 174.700 0.144 0.000 0.942 134 T CA -0.289 61.918 62.100 0.179 0.000 0.997 134 T CB 0.222 69.174 68.868 0.139 0.000 0.917 134 T HN 0.487 nan 8.240 nan 0.000 0.487 135 A N 2.584 125.434 122.820 0.051 0.000 2.260 135 A HA 0.722 5.047 4.320 0.009 0.000 0.314 135 A C 1.414 178.955 177.584 -0.072 0.000 1.257 135 A CA -0.597 51.394 52.037 -0.077 0.000 0.871 135 A CB 0.449 19.336 19.000 -0.188 0.000 1.166 135 A HN 0.914 nan 8.150 nan 0.000 0.522 136 A N 2.366 125.143 122.820 -0.072 0.000 1.972 136 A HA 0.160 4.485 4.320 0.009 0.000 0.219 136 A C 0.825 178.396 177.584 -0.022 0.000 1.169 136 A CA 1.977 54.008 52.037 -0.011 0.000 0.635 136 A CB -0.391 18.640 19.000 0.051 0.000 0.810 136 A HN 0.958 nan 8.150 nan 0.000 0.446 137 D N -4.686 115.663 120.400 -0.085 0.000 2.664 137 D HA 0.311 4.956 4.640 0.009 0.000 0.292 137 D C 0.535 176.756 176.300 -0.131 0.000 1.214 137 D CA -0.704 53.267 54.000 -0.048 0.000 0.932 137 D CB -0.146 40.696 40.800 0.070 0.000 1.420 137 D HN -0.153 nan 8.370 nan 0.000 0.471 138 M N 0.138 119.672 119.600 -0.109 0.000 2.213 138 M HA -0.011 4.474 4.480 0.009 0.000 0.263 138 M C 1.965 178.098 176.300 -0.278 0.000 1.062 138 M CA 1.726 56.925 55.300 -0.167 0.000 1.105 138 M CB -1.256 31.268 32.600 -0.125 0.000 1.385 138 M HN 0.701 nan 8.290 nan 0.000 0.417 139 A N 0.368 122.990 122.820 -0.329 0.000 1.865 139 A HA -0.077 4.249 4.320 0.009 0.000 0.217 139 A C 2.370 179.663 177.584 -0.483 0.000 1.191 139 A CA 2.271 54.019 52.037 -0.481 0.000 0.623 139 A CB -1.044 17.547 19.000 -0.680 0.000 0.826 139 A HN 0.488 nan 8.150 nan 0.000 0.444 140 A N -0.976 121.523 122.820 -0.536 0.000 2.076 140 A HA -0.197 4.129 4.320 0.009 0.000 0.220 140 A C 2.017 179.263 177.584 -0.563 0.000 1.160 140 A CA 1.694 53.220 52.037 -0.851 0.000 0.653 140 A CB -0.476 17.841 19.000 -1.137 0.000 0.801 140 A HN 0.581 nan 8.150 nan 0.000 0.455 141 Q N -0.109 119.445 119.800 -0.410 0.000 2.096 141 Q HA -0.194 4.152 4.340 0.009 0.000 0.204 141 Q C 2.076 177.865 176.000 -0.351 0.000 0.982 141 Q CA 1.656 57.269 55.803 -0.316 0.000 0.850 141 Q CB -0.633 27.963 28.738 -0.236 0.000 0.901 141 Q HN 0.771 nan 8.270 nan 0.000 0.422 142 I N 0.824 121.127 120.570 -0.445 0.000 2.091 142 I HA -0.325 3.851 4.170 0.009 0.000 0.239 142 I C 2.358 178.210 176.117 -0.440 0.000 1.061 142 I CA 1.785 62.801 61.300 -0.474 0.000 1.317 142 I CB -0.745 36.778 38.000 -0.796 0.000 1.031 142 I HN 0.174 nan 8.210 nan 0.000 0.401 143 T N 0.382 114.615 114.554 -0.534 0.000 2.652 143 T HA -0.262 4.093 4.350 0.009 0.000 0.267 143 T C 1.959 176.181 174.700 -0.798 0.000 1.039 143 T CA 1.639 63.309 62.100 -0.717 0.000 1.153 143 T CB -0.404 67.978 68.868 -0.809 0.000 0.863 143 T HN 0.301 nan 8.240 nan 0.000 0.428 144 R N 1.139 121.256 120.500 -0.638 0.000 2.154 144 R HA -0.228 4.117 4.340 0.009 0.000 0.236 144 R C 2.547 178.706 176.300 -0.234 0.000 1.121 144 R CA 2.053 57.880 56.100 -0.456 0.000 0.915 144 R CB -0.273 29.863 30.300 -0.273 0.000 0.856 144 R HN 0.353 nan 8.270 nan 0.000 0.431 145 R N 0.233 120.629 120.500 -0.173 0.000 2.105 145 R HA -0.135 4.210 4.340 0.009 0.000 0.239 145 R C 2.524 178.813 176.300 -0.019 0.000 1.135 145 R CA 1.926 57.984 56.100 -0.071 0.000 0.967 145 R CB -0.227 30.021 30.300 -0.087 0.000 0.861 145 R HN 0.322 nan 8.270 nan 0.000 0.442 146 K N -0.759 119.608 120.400 -0.054 0.000 2.103 146 K HA -0.173 4.152 4.320 0.009 0.000 0.207 146 K C 1.511 178.272 176.600 0.267 0.000 1.048 146 K CA 1.225 57.560 56.287 0.080 0.000 0.930 146 K CB 0.004 32.552 32.500 0.079 0.000 0.716 146 K HN 0.231 nan 8.250 nan 0.000 0.444 147 W N 0.858 122.091 121.300 -0.112 0.000 2.812 147 W HA 0.118 4.783 4.660 0.008 0.000 0.263 147 W C 1.683 178.263 176.519 0.101 0.000 1.284 147 W CA -0.101 57.201 57.345 -0.072 0.000 1.430 147 W CB -0.260 28.982 29.460 -0.362 0.000 1.088 147 W HN 0.135 nan 8.180 nan 0.000 0.623 148 E N 0.272 120.642 120.200 0.284 0.000 2.005 148 E HA -0.155 4.200 4.350 0.009 0.000 0.191 148 E C 0.901 177.609 176.600 0.180 0.000 0.987 148 E CA 0.972 57.533 56.400 0.268 0.000 0.814 148 E CB -0.295 29.525 29.700 0.200 0.000 0.772 148 E HN 0.045 nan 8.360 nan 0.000 0.453 149 Q N -0.090 119.784 119.800 0.124 0.000 2.383 149 Q HA 0.025 4.370 4.340 0.009 0.000 0.210 149 Q C 0.119 176.173 176.000 0.090 0.000 0.891 149 Q CA 0.168 56.023 55.803 0.088 0.000 0.985 149 Q CB 0.180 28.951 28.738 0.055 0.000 1.409 149 Q HN 0.019 nan 8.270 nan 0.000 0.391 150 S N -1.977 113.789 115.700 0.111 0.000 2.551 150 S HA 0.162 4.637 4.470 0.009 0.000 0.236 150 S C 0.783 175.425 174.600 0.071 0.000 0.915 150 S CA 0.308 58.556 58.200 0.080 0.000 1.525 150 S CB 0.214 63.461 63.200 0.078 0.000 1.256 150 S HN 0.578 nan 8.310 nan 0.000 0.641 151 G N 1.666 110.538 108.800 0.120 0.000 2.305 151 G HA2 -0.229 3.737 3.960 0.009 0.000 0.287 151 G HA3 -0.229 3.737 3.960 0.009 0.000 0.287 151 G C 1.034 175.996 174.900 0.104 0.000 1.036 151 G CA 0.597 45.770 45.100 0.121 0.000 0.887 151 G HN 1.309 nan 8.290 nan 0.000 0.505 152 A N -0.118 122.781 122.820 0.131 0.000 1.902 152 A HA 0.302 4.627 4.320 0.009 0.000 0.217 152 A C 2.898 180.601 177.584 0.199 0.000 1.181 152 A CA 2.485 54.532 52.037 0.016 0.000 0.623 152 A CB -0.869 18.061 19.000 -0.118 0.000 0.818 152 A HN 1.923 nan 8.150 nan 0.000 0.443 153 A N 0.977 124.070 122.820 0.456 0.000 1.884 153 A HA -0.289 4.036 4.320 0.009 0.000 0.219 153 A C 1.947 179.618 177.584 0.146 0.000 1.197 153 A CA 2.175 54.377 52.037 0.275 0.000 0.637 153 A CB -0.678 18.351 19.000 0.048 0.000 0.827 153 A HN 0.696 nan 8.150 nan 0.000 0.450 154 E N -0.358 119.902 120.200 0.100 0.000 2.077 154 E HA -0.285 4.070 4.350 0.009 0.000 0.193 154 E C 1.951 178.573 176.600 0.036 0.000 0.989 154 E CA 1.458 57.890 56.400 0.053 0.000 0.800 154 E CB -1.071 28.654 29.700 0.041 0.000 0.746 154 E HN 0.875 nan 8.360 nan 0.000 0.452 155 H N 0.818 119.844 119.070 -0.075 0.000 2.289 155 H HA -0.211 4.350 4.556 0.008 0.000 0.294 155 H C 1.823 177.100 175.328 -0.084 0.000 1.095 155 H CA 2.166 58.122 56.048 -0.153 0.000 1.256 155 H CB -0.329 29.227 29.762 -0.342 0.000 1.359 155 H HN 0.162 nan 8.280 nan 0.000 0.487 156 Y N 1.129 121.477 120.300 0.080 0.000 2.181 156 Y HA -0.164 4.391 4.550 0.009 0.000 0.288 156 Y C 3.022 178.939 175.900 0.028 0.000 1.146 156 Y CA 1.497 59.641 58.100 0.073 0.000 1.164 156 Y CB -0.617 37.933 38.460 0.150 0.000 0.982 156 Y HN 0.190 nan 8.280 nan 0.000 0.515 157 K N 0.263 120.747 120.400 0.141 0.000 2.020 157 K HA -0.267 4.058 4.320 0.009 0.000 0.212 157 K C 2.338 178.939 176.600 0.001 0.000 1.050 157 K CA 1.630 57.941 56.287 0.039 0.000 0.929 157 K CB -0.425 32.080 32.500 0.007 0.000 0.714 157 K HN 0.258 nan 8.250 nan 0.000 0.443 158 A N 0.252 123.057 122.820 -0.026 0.000 1.917 158 A HA -0.230 4.095 4.320 0.009 0.000 0.219 158 A C 2.108 179.671 177.584 -0.035 0.000 1.182 158 A CA 1.790 53.798 52.037 -0.049 0.000 0.633 158 A CB -0.973 17.981 19.000 -0.078 0.000 0.819 158 A HN 0.657 nan 8.150 nan 0.000 0.448 159 Y N -0.076 120.126 120.300 -0.164 0.000 2.200 159 Y HA -0.117 4.438 4.550 0.008 0.000 0.290 159 Y C 1.876 177.773 175.900 -0.006 0.000 1.137 159 Y CA 1.435 59.480 58.100 -0.092 0.000 1.163 159 Y CB -0.259 38.137 38.460 -0.108 0.000 0.988 159 Y HN 0.179 nan 8.280 nan 0.000 0.518 160 L N 0.891 122.045 121.223 -0.116 0.000 1.976 160 L HA -0.179 4.167 4.340 0.009 0.000 0.209 160 L C 2.373 179.126 176.870 -0.196 0.000 1.071 160 L CA 2.019 56.745 54.840 -0.190 0.000 0.746 160 L CB -1.468 40.576 42.059 -0.025 0.000 0.890 160 L HN 0.302 nan 8.230 nan 0.000 0.432 161 E N -1.086 119.042 120.200 -0.119 0.000 2.072 161 E HA -0.111 4.244 4.350 0.009 0.000 0.191 161 E C 1.954 178.491 176.600 -0.105 0.000 0.985 161 E CA 0.968 57.309 56.400 -0.099 0.000 0.801 161 E CB -0.259 29.403 29.700 -0.063 0.000 0.750 161 E HN 0.568 nan 8.360 nan 0.000 0.452 162 G N 1.073 109.814 108.800 -0.099 0.000 2.670 162 G HA2 -0.163 3.802 3.960 0.009 0.000 0.219 162 G HA3 -0.163 3.802 3.960 0.009 0.000 0.219 162 G C 1.172 176.030 174.900 -0.069 0.000 1.342 162 G CA 0.110 45.170 45.100 -0.066 0.000 0.902 162 G HN 0.029 nan 8.290 nan 0.000 0.553 163 E N -0.293 119.884 120.200 -0.038 0.000 2.118 163 E HA -0.131 4.224 4.350 0.009 0.000 0.195 163 E C 2.284 178.927 176.600 0.072 0.000 0.992 163 E CA 0.988 57.453 56.400 0.108 0.000 0.804 163 E CB -0.705 29.117 29.700 0.202 0.000 0.741 163 E HN 0.340 nan 8.360 nan 0.000 0.458 164 c N -0.186 118.232 118.600 -0.302 0.000 2.429 164 c HA -0.097 4.479 4.570 0.009 0.000 0.277 164 c C 2.545 176.576 174.090 -0.099 0.000 1.262 164 c CA 0.699 56.871 56.329 -0.262 0.000 1.733 164 c CB -0.756 41.463 42.510 -0.484 0.000 2.010 164 c HN 0.250 nan 8.230 nan 0.000 0.483 165 V N 0.790 120.595 119.914 -0.182 0.000 2.270 165 V HA -0.177 3.949 4.120 0.009 0.000 0.245 165 V C 2.388 178.274 176.094 -0.348 0.000 1.043 165 V CA 2.332 64.441 62.300 -0.318 0.000 1.014 165 V CB -0.877 30.754 31.823 -0.321 0.000 0.645 165 V HN 0.573 nan 8.190 nan 0.000 0.447 166 E N -0.815 119.283 120.200 -0.170 0.000 2.070 166 E HA -0.289 4.067 4.350 0.009 0.000 0.197 166 E C 2.034 178.477 176.600 -0.261 0.000 1.004 166 E CA 2.191 58.494 56.400 -0.161 0.000 0.805 166 E CB -0.276 29.326 29.700 -0.163 0.000 0.744 166 E HN 0.718 nan 8.360 nan 0.000 0.451 167 W N 0.513 121.699 121.300 -0.191 0.000 2.418 167 W HA -0.037 4.628 4.660 0.008 0.000 0.292 167 W C 2.199 178.342 176.519 -0.627 0.000 1.213 167 W CA 0.132 57.234 57.345 -0.405 0.000 1.283 167 W CB -0.471 28.915 29.460 -0.123 0.000 1.119 167 W HN 0.108 nan 8.180 nan 0.000 0.542 168 L N -0.303 120.907 121.223 -0.022 0.000 2.056 168 L HA -0.150 4.196 4.340 0.009 0.000 0.207 168 L C 2.178 178.923 176.870 -0.208 0.000 1.078 168 L CA 2.129 56.965 54.840 -0.006 0.000 0.749 168 L CB -1.221 40.829 42.059 -0.015 0.000 0.901 168 L HN 0.112 nan 8.230 nan 0.000 0.433 169 H N -1.270 117.620 119.070 -0.300 0.000 2.496 169 H HA -0.233 4.329 4.556 0.009 0.000 0.296 169 H C 2.248 177.411 175.328 -0.274 0.000 1.107 169 H CA 1.353 57.192 56.048 -0.349 0.000 1.263 169 H CB 0.208 29.902 29.762 -0.114 0.000 1.369 169 H HN 0.355 nan 8.280 nan 0.000 0.541 170 R N -0.292 120.084 120.500 -0.205 0.000 2.087 170 R HA -0.076 4.270 4.340 0.009 0.000 0.213 170 R C 1.592 177.797 176.300 -0.157 0.000 1.137 170 R CA 0.507 56.461 56.100 -0.242 0.000 1.022 170 R CB -0.020 30.010 30.300 -0.450 0.000 0.920 170 R HN 0.167 nan 8.270 nan 0.000 0.451 171 Y N 1.489 121.806 120.300 0.029 0.000 2.241 171 Y HA -0.225 4.330 4.550 0.008 0.000 0.286 171 Y C 2.057 177.777 175.900 -0.299 0.000 1.166 171 Y CA 1.075 59.200 58.100 0.041 0.000 1.203 171 Y CB -0.642 37.880 38.460 0.102 0.000 0.977 171 Y HN 0.080 nan 8.280 nan 0.000 0.529 172 L N -0.174 120.926 121.223 -0.205 0.000 2.017 172 L HA -0.244 4.101 4.340 0.009 0.000 0.208 172 L C 2.166 178.927 176.870 -0.181 0.000 1.073 172 L CA 1.630 56.265 54.840 -0.342 0.000 0.745 172 L CB -0.510 41.185 42.059 -0.607 0.000 0.894 172 L HN 0.106 nan 8.230 nan 0.000 0.432 173 K N -0.077 120.290 120.400 -0.054 0.000 2.442 173 K HA -0.091 4.234 4.320 0.009 0.000 0.198 173 K C 1.352 177.946 176.600 -0.010 0.000 1.042 173 K CA 0.990 57.291 56.287 0.023 0.000 0.958 173 K CB -0.147 32.388 32.500 0.059 0.000 0.766 173 K HN 0.442 nan 8.250 nan 0.000 0.474 174 N N -0.904 117.778 118.700 -0.029 0.000 2.282 174 N HA 0.032 4.777 4.740 0.009 0.000 0.185 174 N C 0.310 175.829 175.510 0.015 0.000 1.099 174 N CA 0.058 53.148 53.050 0.066 0.000 0.878 174 N CB 1.106 39.742 38.487 0.248 0.000 0.993 174 N HN 0.094 nan 8.380 nan 0.000 0.481 175 G N 0.379 109.004 108.800 -0.292 0.000 4.379 175 G HA2 0.077 4.043 3.960 0.009 0.000 0.243 175 G HA3 0.077 4.043 3.960 0.009 0.000 0.243 175 G C -0.649 173.926 174.900 -0.542 0.000 1.009 175 G CA -0.531 44.258 45.100 -0.517 0.000 0.646 175 G HN 0.113 nan 8.290 nan 0.000 0.475 176 N N 0.567 119.119 118.700 -0.246 0.000 2.413 176 N HA 0.178 4.924 4.740 0.009 0.000 0.207 176 N C 2.113 177.572 175.510 -0.084 0.000 1.206 176 N CA 0.214 53.178 53.050 -0.144 0.000 0.832 176 N CB 0.664 39.119 38.487 -0.054 0.000 1.037 176 N HN 0.479 nan 8.380 nan 0.000 0.467 177 A N 0.550 123.309 122.820 -0.102 0.000 1.841 177 A HA -0.073 4.252 4.320 0.009 0.000 0.214 177 A C 1.634 179.206 177.584 -0.020 0.000 1.195 177 A CA 1.196 53.220 52.037 -0.022 0.000 0.611 177 A CB -0.286 18.740 19.000 0.042 0.000 0.835 177 A HN 0.244 nan 8.150 nan 0.000 0.443 178 T N -1.080 113.444 114.554 -0.049 0.000 3.374 178 T HA 0.615 4.971 4.350 0.009 0.000 0.267 178 T C 0.465 175.099 174.700 -0.109 0.000 0.996 178 T CA -0.252 61.807 62.100 -0.069 0.000 0.977 178 T CB 0.156 69.001 68.868 -0.039 0.000 1.149 178 T HN 0.227 nan 8.240 nan 0.000 0.517 179 L N -0.543 120.641 121.223 -0.063 0.000 3.776 179 L HA 0.459 4.804 4.340 0.009 0.000 0.190 179 L C 1.805 178.777 176.870 0.169 0.000 1.238 179 L CA -0.301 54.556 54.840 0.029 0.000 1.153 179 L CB -0.232 41.736 42.059 -0.151 0.000 1.662 179 L HN 0.139 nan 8.230 nan 0.000 0.759 180 L N 0.610 121.891 121.223 0.098 0.000 2.265 180 L HA -0.065 4.280 4.340 0.009 0.000 0.215 180 L C 0.833 177.795 176.870 0.153 0.000 1.117 180 L CA 0.676 55.611 54.840 0.158 0.000 0.782 180 L CB -0.240 41.902 42.059 0.137 0.000 0.914 180 L HN 0.225 nan 8.230 nan 0.000 0.441 181 R N 1.457 122.031 120.500 0.124 0.000 3.266 181 R HA 0.098 4.443 4.340 0.009 0.000 0.224 181 R C 0.183 176.590 176.300 0.177 0.000 1.525 181 R CA -0.039 56.133 56.100 0.120 0.000 1.364 181 R CB -0.491 29.855 30.300 0.077 0.000 1.276 181 R HN 0.141 nan 8.270 nan 0.000 0.660 182 T N -0.959 113.728 114.554 0.222 0.000 2.907 182 T HA 0.228 4.584 4.350 0.009 0.000 0.298 182 T C 0.106 174.961 174.700 0.258 0.000 1.017 182 T CA -0.772 61.516 62.100 0.313 0.000 1.118 182 T CB 0.944 69.960 68.868 0.246 0.000 0.948 182 T HN 0.462 nan 8.240 nan 0.000 0.531 183 D N 1.259 121.844 120.400 0.309 0.000 2.374 183 D HA 0.631 5.277 4.640 0.009 0.000 0.239 183 D C -0.507 175.955 176.300 0.269 0.000 0.991 183 D CA -0.924 53.218 54.000 0.236 0.000 0.960 183 D CB 1.587 42.492 40.800 0.175 0.000 1.284 183 D HN 0.720 nan 8.370 nan 0.000 0.512 184 S N -1.167 114.641 115.700 0.179 0.000 2.599 184 S HA 0.709 5.184 4.470 0.009 0.000 0.287 184 S C -2.906 171.730 174.600 0.059 0.000 1.105 184 S CA -1.449 56.810 58.200 0.099 0.000 0.899 184 S CB 1.659 64.950 63.200 0.151 0.000 1.100 184 S HN 0.435 nan 8.310 nan 0.000 0.482 185 P HA 0.302 nan 4.420 nan 0.000 0.268 185 P C -1.289 176.049 177.300 0.065 0.000 1.205 185 P CA -0.274 62.865 63.100 0.065 0.000 0.771 185 P CB 0.195 31.812 31.700 -0.138 0.000 0.858 186 K N 1.907 122.380 120.400 0.123 0.000 2.334 186 K HA 0.595 4.920 4.320 0.009 0.000 0.265 186 K C 0.029 176.735 176.600 0.177 0.000 1.039 186 K CA -0.334 56.014 56.287 0.102 0.000 0.920 186 K CB 1.082 33.633 32.500 0.085 0.000 1.160 186 K HN 0.474 nan 8.250 nan 0.000 0.451 187 A N 3.113 126.000 122.820 0.112 0.000 2.269 187 A HA 0.801 5.126 4.320 0.009 0.000 0.319 187 A C -0.604 177.108 177.584 0.214 0.000 1.110 187 A CA -0.257 51.847 52.037 0.112 0.000 0.847 187 A CB 0.448 19.445 19.000 -0.005 0.000 1.161 187 A HN 0.910 nan 8.150 nan 0.000 0.497 188 H N -2.514 116.564 119.070 0.012 0.000 2.921 188 H HA 0.476 5.038 4.556 0.009 0.000 0.287 188 H C -2.160 173.235 175.328 0.112 0.000 1.434 188 H CA -0.705 55.327 56.048 -0.027 0.000 1.178 188 H CB 0.036 29.723 29.762 -0.124 0.000 1.836 188 H HN 0.574 nan 8.280 nan 0.000 0.495 189 V N 1.485 121.517 119.914 0.195 0.000 2.715 189 V HA 0.522 4.648 4.120 0.009 0.000 0.310 189 V C 0.703 176.900 176.094 0.173 0.000 1.054 189 V CA -0.133 62.307 62.300 0.233 0.000 0.928 189 V CB 1.680 33.696 31.823 0.322 0.000 1.007 189 V HN 1.082 nan 8.190 nan 0.000 0.437 203 c N 1.824 120.686 118.600 0.436 0.000 2.411 203 c HA 0.829 5.404 4.570 0.009 0.000 0.330 203 c C -0.698 173.503 174.090 0.187 0.000 1.224 203 c CA -0.860 55.619 56.329 0.250 0.000 1.770 203 c CB 0.053 42.558 42.510 -0.008 0.000 2.297 203 c HN 0.734 nan 8.230 nan 0.000 0.507 204 W N 2.004 123.263 121.300 -0.068 0.000 2.529 204 W HA 0.625 5.291 4.660 0.010 0.000 0.321 204 W C 0.140 176.639 176.519 -0.034 0.000 1.047 204 W CA -0.334 57.005 57.345 -0.011 0.000 1.216 204 W CB 1.769 31.107 29.460 -0.204 0.000 1.357 204 W HN 1.073 nan 8.180 nan 0.000 0.489 205 A N 4.646 127.637 122.820 0.286 0.000 2.276 205 A HA 0.904 5.229 4.320 0.009 0.000 0.316 205 A C -1.178 176.719 177.584 0.521 0.000 1.229 205 A CA -0.504 51.694 52.037 0.270 0.000 0.851 205 A CB 0.425 19.444 19.000 0.031 0.000 1.165 205 A HN 0.703 nan 8.150 nan 0.000 0.513 206 L N 1.402 122.887 121.223 0.437 0.000 2.388 206 L HA 0.724 5.070 4.340 0.009 0.000 0.264 206 L C 1.068 178.098 176.870 0.267 0.000 0.998 206 L CA -0.012 55.035 54.840 0.345 0.000 0.817 206 L CB 2.260 44.481 42.059 0.270 0.000 1.338 206 L HN 1.207 nan 8.230 nan 0.000 0.414 207 G N 1.324 110.172 108.800 0.079 0.000 2.175 207 G HA2 -0.268 3.698 3.960 0.009 0.000 0.244 207 G HA3 -0.268 3.698 3.960 0.009 0.000 0.244 207 G C -0.079 174.872 174.900 0.085 0.000 0.982 207 G CA 0.260 45.389 45.100 0.049 0.000 0.641 207 G HN 0.550 nan 8.290 nan 0.000 0.527 208 F N -0.704 119.303 119.950 0.095 0.000 2.370 208 F HA 0.821 5.353 4.527 0.009 0.000 0.324 208 F C -0.037 175.970 175.800 0.344 0.000 1.116 208 F CA -1.859 56.179 58.000 0.065 0.000 1.123 208 F CB 0.783 39.607 39.000 -0.293 0.000 1.238 208 F HN 0.208 nan 8.300 nan 0.000 0.536 209 Y N 2.230 122.786 120.300 0.427 0.000 2.436 209 Y HA 0.497 5.053 4.550 0.010 0.000 0.327 209 Y C -3.006 173.153 175.900 0.431 0.000 1.138 209 Y CA -2.686 55.670 58.100 0.428 0.000 1.042 209 Y CB 2.031 40.672 38.460 0.301 0.000 1.302 209 Y HN 0.436 nan 8.280 nan 0.000 0.439 210 P HA 0.287 nan 4.420 nan 0.000 0.286 210 P C -0.150 177.151 177.300 0.002 0.000 1.293 210 P CA 0.342 63.102 63.100 -0.566 0.000 0.770 210 P CB 0.751 32.089 31.700 -0.604 0.000 1.206 211 A N -1.098 121.513 122.820 -0.349 0.000 2.167 211 A HA -0.014 4.312 4.320 0.009 0.000 0.214 211 A C 0.036 177.589 177.584 -0.052 0.000 1.151 211 A CA 0.702 52.457 52.037 -0.470 0.000 0.735 211 A CB -1.450 16.733 19.000 -1.361 0.000 0.802 211 A HN 0.548 nan 8.150 nan 0.000 0.467 212 D N -0.295 120.060 120.400 -0.075 0.000 2.358 212 D HA 0.512 5.157 4.640 0.009 0.000 0.258 212 D C -0.469 175.821 176.300 -0.016 0.000 1.223 212 D CA 0.569 54.526 54.000 -0.073 0.000 0.886 212 D CB 1.045 41.767 40.800 -0.130 0.000 1.120 212 D HN 0.343 nan 8.370 nan 0.000 0.482 213 I N 1.055 121.601 120.570 -0.039 0.000 2.908 213 I HA 0.321 4.496 4.170 0.009 0.000 0.300 213 I C -1.369 174.715 176.117 -0.055 0.000 1.385 213 I CA -0.311 60.946 61.300 -0.071 0.000 1.004 213 I CB 2.170 39.948 38.000 -0.369 0.000 1.309 213 I HN 0.266 nan 8.210 nan 0.000 0.449 214 T N 6.503 121.058 114.554 0.000 0.000 2.893 214 T HA 0.665 5.020 4.350 0.009 0.000 0.293 214 T C -0.922 173.817 174.700 0.065 0.000 1.027 214 T CA -0.527 61.602 62.100 0.049 0.000 0.988 214 T CB 1.687 70.603 68.868 0.081 0.000 1.043 214 T HN 0.322 nan 8.240 nan 0.000 0.461 215 L N 2.439 123.672 121.223 0.017 0.000 2.354 215 L HA 0.864 5.209 4.340 0.009 0.000 0.269 215 L C 0.175 177.029 176.870 -0.028 0.000 1.005 215 L CA -0.942 53.864 54.840 -0.058 0.000 0.819 215 L CB 2.368 44.369 42.059 -0.096 0.000 1.311 215 L HN 0.820 nan 8.230 nan 0.000 0.423 216 T N -3.187 111.288 114.554 -0.132 0.000 2.864 216 T HA 0.620 4.975 4.350 0.009 0.000 0.299 216 T C -1.577 172.980 174.700 -0.237 0.000 1.166 216 T CA -0.795 61.272 62.100 -0.056 0.000 1.007 216 T CB 1.503 70.421 68.868 0.084 0.000 1.219 216 T HN 0.472 nan 8.240 nan 0.000 0.506 217 W N 1.438 122.800 121.300 0.103 0.000 2.739 217 W HA 0.550 5.216 4.660 0.009 0.000 0.331 217 W C -0.496 176.104 176.519 0.134 0.000 1.049 217 W CA -0.684 56.739 57.345 0.129 0.000 1.234 217 W CB 2.011 31.558 29.460 0.145 0.000 1.404 217 W HN 0.917 nan 8.180 nan 0.000 0.477 218 Q N 3.477 123.515 119.800 0.397 0.000 2.375 218 Q HA 0.778 5.124 4.340 0.009 0.000 0.271 218 Q C -1.647 174.442 176.000 0.149 0.000 1.074 218 Q CA -1.001 54.940 55.803 0.229 0.000 0.808 218 Q CB 3.137 31.959 28.738 0.140 0.000 1.327 218 Q HN 0.638 nan 8.270 nan 0.000 0.441 230 L N -0.283 120.908 121.223 -0.053 0.000 2.313 230 L HA 0.672 5.018 4.340 0.009 0.000 0.282 230 L C -0.316 176.404 176.870 -0.251 0.000 1.092 230 L CA -0.816 53.953 54.840 -0.117 0.000 0.831 230 L CB 1.250 43.266 42.059 -0.071 0.000 1.159 230 L HN 0.055 nan 8.230 nan 0.000 0.442 231 V N 3.406 123.052 119.914 -0.446 0.000 2.583 231 V HA 0.220 4.345 4.120 0.009 0.000 0.287 231 V C 0.670 176.563 176.094 -0.335 0.000 1.051 231 V CA -0.459 61.486 62.300 -0.592 0.000 1.010 231 V CB 0.910 31.991 31.823 -1.237 0.000 0.988 231 V HN 0.783 nan 8.190 nan 0.000 0.478 232 E N 2.299 122.356 120.200 -0.239 0.000 2.354 232 E HA 0.195 4.550 4.350 0.009 0.000 0.269 232 E C 0.180 176.727 176.600 -0.088 0.000 1.036 232 E CA -0.111 56.211 56.400 -0.131 0.000 0.876 232 E CB 1.098 30.743 29.700 -0.092 0.000 1.009 232 E HN 0.704 nan 8.360 nan 0.000 0.416 233 T N 3.687 118.230 114.554 -0.018 0.000 2.937 233 T HA 0.118 4.473 4.350 0.009 0.000 0.316 233 T C 0.534 175.308 174.700 0.123 0.000 1.079 233 T CA 0.292 62.442 62.100 0.084 0.000 1.131 233 T CB 0.191 69.118 68.868 0.099 0.000 1.000 233 T HN 0.412 nan 8.240 nan 0.000 0.549 234 R N 1.711 122.344 120.500 0.220 0.000 2.535 234 R HA 0.448 4.794 4.340 0.009 0.000 0.274 234 R C -3.421 172.978 176.300 0.165 0.000 1.090 234 R CA -2.253 53.951 56.100 0.172 0.000 0.930 234 R CB 1.276 31.608 30.300 0.053 0.000 1.223 234 R HN 0.286 nan 8.270 nan 0.000 0.441 235 P HA 0.034 nan 4.420 nan 0.000 0.268 235 P C -0.105 177.063 177.300 -0.219 0.000 1.205 235 P CA -0.114 62.793 63.100 -0.322 0.000 0.771 235 P CB 1.341 32.909 31.700 -0.220 0.000 0.858 236 A N 2.309 124.952 122.820 -0.295 0.000 2.423 236 A HA 0.467 4.792 4.320 0.009 0.000 0.246 236 A C 1.582 179.084 177.584 -0.136 0.000 1.278 236 A CA 0.567 52.513 52.037 -0.153 0.000 0.903 236 A CB -0.966 17.959 19.000 -0.124 0.000 0.997 236 A HN 0.685 nan 8.150 nan 0.000 0.510 237 G N 0.918 109.615 108.800 -0.171 0.000 2.284 237 G HA2 -0.362 3.604 3.960 0.009 0.000 0.247 237 G HA3 -0.362 3.604 3.960 0.009 0.000 0.247 237 G C 0.643 175.471 174.900 -0.120 0.000 1.012 237 G CA 0.868 45.894 45.100 -0.122 0.000 0.618 237 G HN 0.812 nan 8.290 nan 0.000 0.521 238 D N 0.117 120.434 120.400 -0.137 0.000 2.349 238 D HA 0.421 5.066 4.640 0.009 0.000 0.214 238 D C 1.778 177.996 176.300 -0.137 0.000 1.063 238 D CA 0.999 54.933 54.000 -0.110 0.000 0.847 238 D CB -0.279 40.469 40.800 -0.087 0.000 0.933 238 D HN 1.677 nan 8.370 nan 0.000 0.513 239 G N -0.014 108.659 108.800 -0.212 0.000 2.238 239 G HA2 -0.228 3.738 3.960 0.009 0.000 0.217 239 G HA3 -0.228 3.738 3.960 0.009 0.000 0.217 239 G C 0.530 175.245 174.900 -0.308 0.000 0.996 239 G CA 0.255 45.213 45.100 -0.237 0.000 0.632 239 G HN 0.755 nan 8.290 nan 0.000 0.503 240 T N -1.125 113.243 114.554 -0.309 0.000 2.897 240 T HA 0.803 5.159 4.350 0.009 0.000 0.278 240 T C -0.125 174.220 174.700 -0.592 0.000 0.981 240 T CA -0.648 61.293 62.100 -0.265 0.000 0.973 240 T CB 2.132 70.918 68.868 -0.137 0.000 1.092 240 T HN 0.353 nan 8.240 nan 0.000 0.543 241 F N 0.110 119.737 119.950 -0.539 0.000 2.631 241 F HA 0.618 5.151 4.527 0.010 0.000 0.328 241 F C 0.075 175.269 175.800 -1.010 0.000 1.067 241 F CA -0.898 56.693 58.000 -0.682 0.000 0.969 241 F CB 2.268 40.907 39.000 -0.601 0.000 1.332 241 F HN 0.795 nan 8.300 nan 0.000 0.490 242 Q N 0.769 120.464 119.800 -0.176 0.000 2.418 242 Q HA 0.672 5.017 4.340 0.009 0.000 0.282 242 Q C -1.835 174.367 176.000 0.336 0.000 1.044 242 Q CA -1.284 54.625 55.803 0.177 0.000 0.813 242 Q CB 3.597 32.466 28.738 0.218 0.000 1.428 242 Q HN 0.625 nan 8.270 nan 0.000 0.402 243 K N 1.116 121.730 120.400 0.357 0.000 2.556 243 K HA 0.602 4.927 4.320 0.009 0.000 0.274 243 K C -1.848 174.750 176.600 -0.005 0.000 0.966 243 K CA -0.593 55.741 56.287 0.077 0.000 0.865 243 K CB 2.123 34.689 32.500 0.110 0.000 1.444 243 K HN 0.830 nan 8.250 nan 0.000 0.433 244 W N 0.380 121.521 121.300 -0.265 0.000 3.042 244 W HA 0.823 5.489 4.660 0.010 0.000 0.342 244 W C -1.964 174.434 176.519 -0.202 0.000 1.240 244 W CA -1.076 56.044 57.345 -0.375 0.000 1.166 244 W CB 1.190 30.067 29.460 -0.972 0.000 1.469 244 W HN 0.732 nan 8.180 nan 0.000 0.579 245 A N 1.455 124.534 122.820 0.430 0.000 2.604 245 A HA 0.720 5.046 4.320 0.009 0.000 0.295 245 A C -0.855 177.105 177.584 0.626 0.000 1.067 245 A CA -0.357 51.967 52.037 0.478 0.000 0.683 245 A CB 1.406 20.573 19.000 0.279 0.000 1.281 245 A HN 0.933 nan 8.150 nan 0.000 0.407 256 N N 0.820 119.533 118.700 0.022 0.000 2.018 256 N HA -0.122 4.623 4.740 0.009 0.000 0.196 256 N C 0.296 175.770 175.510 -0.061 0.000 1.043 256 N CA 1.272 54.246 53.050 -0.127 0.000 0.856 256 N CB -0.563 37.678 38.487 -0.410 0.000 1.042 256 N HN 0.258 nan 8.380 nan 0.000 0.423 257 Y N 1.077 121.447 120.300 0.117 0.000 2.650 257 Y HA 0.132 4.687 4.550 0.009 0.000 0.331 257 Y C 0.833 176.991 175.900 0.429 0.000 1.165 257 Y CA -0.257 57.983 58.100 0.233 0.000 1.473 257 Y CB -0.203 38.282 38.460 0.041 0.000 1.224 257 Y HN -0.021 nan 8.280 nan 0.000 0.533 258 T N 0.167 115.071 114.554 0.585 0.000 2.893 258 T HA 0.446 4.802 4.350 0.009 0.000 0.293 258 T C -0.902 173.835 174.700 0.063 0.000 1.027 258 T CA -1.041 61.283 62.100 0.374 0.000 0.988 258 T CB 1.278 70.253 68.868 0.179 0.000 1.043 258 T HN 0.800 nan 8.240 nan 0.000 0.461 259 c N 3.281 121.663 118.600 -0.363 0.000 2.330 259 c HA 0.729 5.304 4.570 0.009 0.000 0.344 259 c C 0.201 174.053 174.090 -0.397 0.000 1.273 259 c CA -0.545 55.306 56.329 -0.796 0.000 1.879 259 c CB -0.446 41.352 42.510 -1.186 0.000 2.376 259 c HN 0.976 nan 8.230 nan 0.000 0.534 260 R N 3.893 124.162 120.500 -0.385 0.000 2.589 260 R HA 0.752 5.097 4.340 0.009 0.000 0.293 260 R C -1.272 174.740 176.300 -0.480 0.000 0.963 260 R CA -0.551 55.312 56.100 -0.396 0.000 0.905 260 R CB 2.091 32.150 30.300 -0.402 0.000 1.144 260 R HN 0.676 nan 8.270 nan 0.000 0.459 261 V N 3.972 123.577 119.914 -0.516 0.000 2.448 261 V HA 0.387 4.513 4.120 0.009 0.000 0.295 261 V C -1.122 174.662 176.094 -0.516 0.000 1.025 261 V CA -0.793 61.258 62.300 -0.415 0.000 0.859 261 V CB 1.395 33.066 31.823 -0.252 0.000 0.988 261 V HN 0.646 nan 8.190 nan 0.000 0.431 262 Y N 3.382 123.636 120.300 -0.076 0.000 2.364 262 Y HA 0.747 5.303 4.550 0.010 0.000 0.340 262 Y C -0.052 175.842 175.900 -0.010 0.000 0.975 262 Y CA -0.467 57.606 58.100 -0.044 0.000 1.089 262 Y CB 1.861 40.288 38.460 -0.055 0.000 1.192 262 Y HN 0.792 nan 8.280 nan 0.000 0.454 263 H N 0.310 119.398 119.070 0.030 0.000 3.085 263 H HA 0.214 4.776 4.556 0.009 0.000 0.356 263 H C 0.348 175.667 175.328 -0.015 0.000 1.178 263 H CA -0.660 55.361 56.048 -0.045 0.000 1.214 263 H CB 1.570 31.267 29.762 -0.108 0.000 1.881 263 H HN 0.754 nan 8.280 nan 0.000 0.538 264 E N 2.242 122.043 120.200 -0.665 0.000 2.253 264 E HA -0.185 4.171 4.350 0.009 0.000 0.202 264 E C 1.090 177.568 176.600 -0.204 0.000 1.014 264 E CA 1.569 57.709 56.400 -0.433 0.000 0.823 264 E CB 0.036 29.427 29.700 -0.515 0.000 0.736 264 E HN 0.729 nan 8.360 nan 0.000 0.478 265 G N -0.579 108.189 108.800 -0.054 0.000 3.192 265 G HA2 0.107 4.073 3.960 0.009 0.000 0.239 265 G HA3 0.107 4.073 3.960 0.009 0.000 0.239 265 G C 0.128 175.126 174.900 0.164 0.000 1.084 265 G CA -0.410 44.787 45.100 0.162 0.000 0.784 265 G HN -0.058 nan 8.290 nan 0.000 0.540 266 L N 2.013 123.330 121.223 0.156 0.000 2.361 266 L HA 0.360 4.706 4.340 0.009 0.000 0.278 266 L C -1.604 175.305 176.870 0.064 0.000 1.113 266 L CA -2.046 52.854 54.840 0.099 0.000 0.849 266 L CB 1.466 43.574 42.059 0.083 0.000 1.155 266 L HN -0.104 nan 8.230 nan 0.000 0.452 267 P HA 0.124 nan 4.420 nan 0.000 0.258 267 P C -1.055 176.267 177.300 0.036 0.000 1.559 267 P CA 0.138 63.262 63.100 0.040 0.000 0.855 267 P CB 0.041 31.763 31.700 0.037 0.000 1.594 268 E N -1.708 118.518 120.200 0.042 0.000 4.758 268 E HA 0.054 4.409 4.350 0.009 0.000 0.355 268 E C -3.021 173.595 176.600 0.028 0.000 1.092 268 E CA -0.749 55.675 56.400 0.040 0.000 0.874 268 E CB -1.066 28.653 29.700 0.031 0.000 1.073 268 E HN -0.172 nan 8.360 nan 0.000 0.615 269 P HA 0.040 nan 4.420 nan 0.000 0.267 269 P C -0.514 176.722 177.300 -0.107 0.000 1.195 269 P CA -0.063 62.995 63.100 -0.071 0.000 0.773 269 P CB 0.441 32.087 31.700 -0.091 0.000 0.837 270 L N 2.059 123.178 121.223 -0.172 0.000 2.325 270 L HA 0.435 4.780 4.340 0.009 0.000 0.279 270 L C -0.148 176.639 176.870 -0.140 0.000 1.054 270 L CA -0.123 54.647 54.840 -0.117 0.000 0.804 270 L CB 1.277 43.273 42.059 -0.105 0.000 1.200 270 L HN 0.399 nan 8.230 nan 0.000 0.436 271 T N 5.277 119.802 114.554 -0.048 0.000 2.886 271 T HA 0.681 5.036 4.350 0.009 0.000 0.292 271 T C -0.850 173.914 174.700 0.107 0.000 1.012 271 T CA -0.544 61.547 62.100 -0.015 0.000 0.982 271 T CB 1.816 70.687 68.868 0.005 0.000 1.018 271 T HN 0.445 nan 8.240 nan 0.000 0.451 272 L N 0.123 121.421 121.223 0.126 0.000 2.838 272 L HA 0.763 5.108 4.340 0.009 0.000 0.266 272 L C -0.879 176.186 176.870 0.325 0.000 1.040 272 L CA -1.088 53.963 54.840 0.351 0.000 0.906 272 L CB 1.808 44.016 42.059 0.250 0.000 1.501 272 L HN 0.577 nan 8.230 nan 0.000 0.407 273 R N -0.451 120.377 120.500 0.547 0.000 5.102 273 R HA 0.284 4.630 4.340 0.009 0.000 0.103 273 R C 0.033 176.654 176.300 0.534 0.000 0.765 273 R CA 0.826 57.184 56.100 0.429 0.000 0.959 273 R CB -0.301 30.157 30.300 0.264 0.000 1.436 273 R HN 0.813 nan 8.270 nan 0.000 0.396 274 W N 1.248 122.606 121.300 0.098 0.000 2.611 274 W HA -0.339 4.327 4.660 0.009 0.000 0.197 274 W C 0.947 177.514 176.519 0.081 0.000 0.651 274 W CA 1.960 59.352 57.345 0.078 0.000 0.717 274 W CB -1.019 28.483 29.460 0.070 0.000 1.073 274 W HN 0.499 nan 8.180 nan 0.000 0.375 275 E N 0.000 120.412 120.200 0.353 0.000 2.725 275 E HA 0.000 4.355 4.350 0.009 0.000 0.291 275 E CA 0.000 56.521 56.400 0.202 0.000 0.976 275 E CB 0.000 29.809 29.700 0.182 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440