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 2ve6_1_G 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 HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.767 174.900 -0.221 0.000 0.946 1 G CA 0.000 45.008 45.100 -0.154 0.000 0.502 2 P HA 0.299 nan 4.420 nan 0.000 0.276 2 P C -0.253 176.986 177.300 -0.102 0.000 1.235 2 P CA -0.096 62.946 63.100 -0.097 0.000 0.772 2 P CB 0.792 32.488 31.700 -0.007 0.000 0.871 3 H N 1.047 120.173 119.070 0.094 0.000 2.707 3 H HA 0.293 4.850 4.556 0.002 0.000 0.359 3 H C 0.690 176.043 175.328 0.040 0.000 1.113 3 H CA 0.403 56.501 56.048 0.082 0.000 1.422 3 H CB 0.846 30.682 29.762 0.123 0.000 1.443 3 H HN 0.554 nan 8.280 nan 0.000 0.591 4 S N 2.503 118.305 115.700 0.170 0.000 2.541 4 S HA 0.557 5.028 4.470 0.002 0.000 0.271 4 S C -0.611 174.056 174.600 0.113 0.000 1.133 4 S CA -1.070 57.192 58.200 0.104 0.000 0.876 4 S CB 2.634 65.874 63.200 0.067 0.000 1.105 4 S HN 0.596 nan 8.310 nan 0.000 0.470 5 M N 2.245 121.908 119.600 0.104 0.000 2.464 5 M HA 0.661 5.142 4.480 0.002 0.000 0.308 5 M C -1.562 174.829 176.300 0.151 0.000 1.127 5 M CA -0.401 54.988 55.300 0.149 0.000 0.913 5 M CB 1.670 34.373 32.600 0.172 0.000 1.689 5 M HN 0.810 nan 8.290 nan 0.000 0.445 6 R N 3.160 123.755 120.500 0.158 0.000 2.651 6 R HA 0.425 4.766 4.340 0.002 0.000 0.278 6 R C -2.178 174.092 176.300 -0.049 0.000 1.010 6 R CA -0.595 55.506 56.100 0.001 0.000 0.896 6 R CB 1.995 32.198 30.300 -0.162 0.000 1.211 6 R HN 0.741 nan 8.270 nan 0.000 0.456 7 Y N 1.484 121.720 120.300 -0.105 0.000 2.326 7 Y HA 0.416 4.967 4.550 0.002 0.000 0.331 7 Y C -0.475 175.310 175.900 -0.192 0.000 0.962 7 Y CA -0.533 57.563 58.100 -0.008 0.000 1.167 7 Y CB 1.333 39.833 38.460 0.066 0.000 1.148 7 Y HN 0.387 nan 8.280 nan 0.000 0.463 8 F N 2.705 122.799 119.950 0.240 0.000 2.361 8 F HA 0.418 4.946 4.527 0.002 0.000 0.364 8 F C 0.014 175.876 175.800 0.103 0.000 1.120 8 F CA -0.696 57.395 58.000 0.151 0.000 1.102 8 F CB 0.869 39.946 39.000 0.129 0.000 1.183 8 F HN 0.351 nan 8.300 nan 0.000 0.476 9 E N 1.766 122.090 120.200 0.208 0.000 2.187 9 E HA 0.582 4.933 4.350 0.002 0.000 0.268 9 E C -0.886 175.703 176.600 -0.018 0.000 0.896 9 E CA -0.786 55.630 56.400 0.027 0.000 0.766 9 E CB 2.158 31.936 29.700 0.130 0.000 1.142 9 E HN 0.404 nan 8.360 nan 0.000 0.408 10 T N 1.233 115.640 114.554 -0.244 0.000 2.893 10 T HA 0.689 5.040 4.350 0.002 0.000 0.293 10 T C -1.155 173.388 174.700 -0.261 0.000 1.027 10 T CA -0.765 61.255 62.100 -0.133 0.000 0.988 10 T CB 1.595 70.445 68.868 -0.031 0.000 1.043 10 T HN 0.468 nan 8.240 nan 0.000 0.461 11 A N 2.245 125.027 122.820 -0.064 0.000 2.343 11 A HA 0.778 5.099 4.320 0.002 0.000 0.308 11 A C -0.913 176.760 177.584 0.148 0.000 1.092 11 A CA -0.650 51.433 52.037 0.076 0.000 0.751 11 A CB 1.099 20.229 19.000 0.217 0.000 1.203 11 A HN 0.670 nan 8.150 nan 0.000 0.452 12 V N 3.093 123.070 119.914 0.106 0.000 2.407 12 V HA 0.446 4.567 4.120 0.002 0.000 0.291 12 V C 0.607 176.758 176.094 0.094 0.000 1.018 12 V CA -0.375 61.979 62.300 0.090 0.000 0.842 12 V CB 1.294 33.141 31.823 0.040 0.000 0.996 12 V HN 1.077 nan 8.190 nan 0.000 0.426 13 S N 6.078 121.847 115.700 0.115 0.000 2.614 13 S HA 0.794 5.265 4.470 0.002 0.000 0.265 13 S C -0.170 174.470 174.600 0.067 0.000 1.303 13 S CA -0.754 57.508 58.200 0.103 0.000 1.000 13 S CB 1.049 64.332 63.200 0.140 0.000 0.935 13 S HN 0.926 nan 8.310 nan 0.000 0.551 14 R N -0.889 119.643 120.500 0.054 0.000 2.664 14 R HA 0.509 4.850 4.340 0.002 0.000 0.266 14 R C -3.511 172.805 176.300 0.026 0.000 1.046 14 R CA -1.832 54.283 56.100 0.026 0.000 0.885 14 R CB 0.376 30.685 30.300 0.016 0.000 1.254 14 R HN 0.464 nan 8.270 nan 0.000 0.465 15 P HA 0.147 nan 4.420 nan 0.000 0.276 15 P C 0.509 177.815 177.300 0.011 0.000 1.235 15 P CA 0.932 64.040 63.100 0.014 0.000 0.772 15 P CB 1.309 33.013 31.700 0.005 0.000 0.871 16 G N 2.284 111.092 108.800 0.012 0.000 2.308 16 G HA2 -0.176 3.785 3.960 0.002 0.000 0.221 16 G HA3 -0.176 3.785 3.960 0.002 0.000 0.221 16 G C -0.249 174.657 174.900 0.010 0.000 1.032 16 G CA -0.418 44.687 45.100 0.009 0.000 0.623 16 G HN 0.477 nan 8.290 nan 0.000 0.506 17 L N 1.377 122.608 121.223 0.014 0.000 2.322 17 L HA 0.514 4.855 4.340 0.002 0.000 0.279 17 L C 1.408 178.290 176.870 0.020 0.000 1.036 17 L CA -0.207 54.642 54.840 0.016 0.000 0.807 17 L CB 1.138 43.208 42.059 0.018 0.000 1.226 17 L HN 0.344 nan 8.230 nan 0.000 0.433 18 E N 1.430 121.642 120.200 0.018 0.000 2.008 18 E HA -0.066 4.285 4.350 0.002 0.000 0.191 18 E C -0.082 176.535 176.600 0.028 0.000 0.986 18 E CA 0.658 57.069 56.400 0.019 0.000 0.807 18 E CB 0.269 29.977 29.700 0.014 0.000 0.766 18 E HN 0.566 nan 8.360 nan 0.000 0.450 19 E N 2.407 122.626 120.200 0.033 0.000 2.366 19 E HA 0.048 4.399 4.350 0.002 0.000 0.266 19 E C -2.251 174.384 176.600 0.058 0.000 1.015 19 E CA -1.473 54.955 56.400 0.047 0.000 0.906 19 E CB 0.727 30.457 29.700 0.049 0.000 0.979 19 E HN 0.097 nan 8.360 nan 0.000 0.443 20 P HA 0.140 nan 4.420 nan 0.000 0.282 20 P C -0.637 176.730 177.300 0.112 0.000 1.249 20 P CA -0.619 62.537 63.100 0.094 0.000 0.806 20 P CB 0.721 32.493 31.700 0.120 0.000 0.984 21 R N 2.504 123.057 120.500 0.088 0.000 2.446 21 R HA 0.046 4.387 4.340 0.002 0.000 0.325 21 R C -1.217 175.153 176.300 0.117 0.000 0.997 21 R CA 0.193 56.340 56.100 0.079 0.000 1.010 21 R CB -1.471 28.848 30.300 0.030 0.000 0.946 21 R HN 0.471 nan 8.270 nan 0.000 0.422 22 Y N 5.891 126.197 120.300 0.010 0.000 2.328 22 Y HA 0.510 5.061 4.550 0.002 0.000 0.337 22 Y C -0.917 174.998 175.900 0.025 0.000 0.966 22 Y CA -1.101 56.986 58.100 -0.022 0.000 1.136 22 Y CB 0.817 39.278 38.460 0.002 0.000 1.170 22 Y HN 0.557 nan 8.280 nan 0.000 0.470 23 I N 5.059 125.283 120.570 -0.576 0.000 2.509 23 I HA 0.427 4.598 4.170 0.002 0.000 0.293 23 I C -0.716 175.037 176.117 -0.607 0.000 1.020 23 I CA -0.815 60.224 61.300 -0.434 0.000 1.088 23 I CB 2.099 39.970 38.000 -0.215 0.000 1.267 23 I HN 0.558 nan 8.210 nan 0.000 0.430 24 S N 5.312 120.796 115.700 -0.360 0.000 2.614 24 S HA 0.726 5.197 4.470 0.002 0.000 0.288 24 S C -1.223 173.410 174.600 0.054 0.000 1.137 24 S CA -0.439 57.670 58.200 -0.151 0.000 0.992 24 S CB 1.392 64.537 63.200 -0.092 0.000 1.026 24 S HN 0.308 nan 8.310 nan 0.000 0.486 25 V N 3.738 123.747 119.914 0.158 0.000 2.588 25 V HA 0.807 4.928 4.120 0.002 0.000 0.304 25 V C 0.706 176.863 176.094 0.104 0.000 1.042 25 V CA -0.499 61.862 62.300 0.102 0.000 0.877 25 V CB 1.804 33.687 31.823 0.099 0.000 0.996 25 V HN 0.978 nan 8.190 nan 0.000 0.425 26 G N 2.564 111.185 108.800 -0.298 0.000 2.416 26 G HA2 0.683 4.644 3.960 0.002 0.000 0.329 26 G HA3 0.683 4.644 3.960 0.002 0.000 0.329 26 G C -1.811 172.886 174.900 -0.338 0.000 1.173 26 G CA -0.334 44.345 45.100 -0.702 0.000 0.929 26 G HN 0.458 nan 8.290 nan 0.000 0.475 27 Y N 0.196 120.619 120.300 0.205 0.000 2.462 27 Y HA 0.529 5.080 4.550 0.002 0.000 0.346 27 Y C -0.132 175.993 175.900 0.376 0.000 0.976 27 Y CA -0.788 57.562 58.100 0.415 0.000 1.044 27 Y CB 2.933 41.598 38.460 0.341 0.000 1.230 27 Y HN 0.361 nan 8.280 nan 0.000 0.455 28 V N 2.928 123.099 119.914 0.429 0.000 2.409 28 V HA 0.239 4.360 4.120 0.002 0.000 0.291 28 V C -0.788 175.478 176.094 0.287 0.000 1.020 28 V CA -1.117 61.295 62.300 0.186 0.000 0.848 28 V CB 1.322 33.129 31.823 -0.026 0.000 0.990 28 V HN 0.892 nan 8.190 nan 0.000 0.430 29 D N 4.377 124.923 120.400 0.244 0.000 2.701 29 D HA -0.191 4.450 4.640 0.002 0.000 0.235 29 D C 0.530 176.991 176.300 0.268 0.000 1.155 29 D CA 1.186 55.330 54.000 0.240 0.000 0.649 29 D CB -0.988 39.982 40.800 0.284 0.000 1.050 29 D HN 0.853 nan 8.370 nan 0.000 0.425 30 N N -1.203 117.679 118.700 0.302 0.000 2.758 30 N HA -0.228 4.513 4.740 0.002 0.000 0.248 30 N C -0.413 175.428 175.510 0.551 0.000 1.076 30 N CA 1.044 54.295 53.050 0.335 0.000 0.696 30 N CB -0.535 38.047 38.487 0.158 0.000 0.979 30 N HN 0.475 nan 8.380 nan 0.000 0.550 31 K N 1.052 121.828 120.400 0.627 0.000 2.578 31 K HA 0.182 4.503 4.320 0.002 0.000 0.250 31 K C -0.602 176.202 176.600 0.340 0.000 0.955 31 K CA -0.340 56.253 56.287 0.510 0.000 0.825 31 K CB 1.390 34.163 32.500 0.454 0.000 1.151 31 K HN 0.277 nan 8.250 nan 0.000 0.432 32 E N 4.006 124.193 120.200 -0.022 0.000 2.493 32 E HA -0.081 4.270 4.350 0.002 0.000 0.255 32 E C 0.148 176.678 176.600 -0.117 0.000 0.999 32 E CA 0.263 56.368 56.400 -0.491 0.000 0.934 32 E CB 0.223 29.607 29.700 -0.526 0.000 0.940 32 E HN 0.505 nan 8.360 nan 0.000 0.473 33 F N 4.083 123.861 119.950 -0.287 0.000 2.667 33 F HA 0.216 4.744 4.527 0.002 0.000 0.288 33 F C -0.187 175.482 175.800 -0.218 0.000 1.086 33 F CA -0.190 57.629 58.000 -0.301 0.000 1.297 33 F CB 0.097 38.912 39.000 -0.308 0.000 1.059 33 F HN 0.135 nan 8.300 nan 0.000 0.624 34 V N -0.057 119.266 119.914 -0.985 0.000 3.102 34 V HA 0.860 4.981 4.120 0.002 0.000 0.312 34 V C -1.072 174.914 176.094 -0.180 0.000 1.135 34 V CA -1.166 60.863 62.300 -0.452 0.000 1.022 34 V CB 1.772 33.309 31.823 -0.477 0.000 1.056 34 V HN 0.477 nan 8.190 nan 0.000 0.436 35 R N 1.316 121.882 120.500 0.110 0.000 2.579 35 R HA 0.694 5.035 4.340 0.002 0.000 0.260 35 R C -2.437 173.798 176.300 -0.108 0.000 1.103 35 R CA -0.333 55.762 56.100 -0.008 0.000 0.942 35 R CB 1.883 32.123 30.300 -0.100 0.000 1.251 35 R HN 0.949 nan 8.270 nan 0.000 0.450 36 F N 2.846 122.518 119.950 -0.464 0.000 2.576 36 F HA 0.622 5.150 4.527 0.001 0.000 0.313 36 F C -1.492 174.106 175.800 -0.336 0.000 1.078 36 F CA -0.528 57.123 58.000 -0.582 0.000 0.921 36 F CB 2.192 40.539 39.000 -1.089 0.000 1.232 36 F HN 0.551 nan 8.300 nan 0.000 0.459 37 D N 1.884 121.747 120.400 -0.894 0.000 2.990 37 D HA 0.168 4.809 4.640 0.002 0.000 0.227 37 D C 0.033 175.962 176.300 -0.619 0.000 1.249 37 D CA -0.078 53.617 54.000 -0.508 0.000 0.891 37 D CB 2.347 42.945 40.800 -0.337 0.000 1.647 37 D HN 0.569 nan 8.370 nan 0.000 0.530 38 S N 1.978 117.585 115.700 -0.155 0.000 2.522 38 S HA -0.046 4.425 4.470 0.002 0.000 0.227 38 S C 0.586 175.147 174.600 -0.064 0.000 0.986 38 S CA 0.511 58.716 58.200 0.008 0.000 0.929 38 S CB 0.208 63.544 63.200 0.226 0.000 0.769 38 S HN 0.339 nan 8.310 nan 0.000 0.529 39 D N 1.644 121.978 120.400 -0.110 0.000 2.402 39 D HA 0.481 5.122 4.640 0.002 0.000 0.216 39 D C 0.469 176.695 176.300 -0.122 0.000 1.128 39 D CA 0.025 53.972 54.000 -0.088 0.000 0.833 39 D CB 0.603 41.365 40.800 -0.063 0.000 0.971 39 D HN 0.534 nan 8.370 nan 0.000 0.503 40 A N 0.498 123.203 122.820 -0.191 0.000 2.407 40 A HA 0.116 4.437 4.320 0.002 0.000 0.248 40 A C 1.372 178.871 177.584 -0.142 0.000 1.082 40 A CA -0.199 51.724 52.037 -0.189 0.000 0.785 40 A CB 0.569 19.404 19.000 -0.275 0.000 1.020 40 A HN 0.053 nan 8.150 nan 0.000 0.489 41 E N 0.650 120.783 120.200 -0.112 0.000 2.070 41 E HA -0.193 4.158 4.350 0.002 0.000 0.197 41 E C 0.164 176.717 176.600 -0.078 0.000 1.004 41 E CA 1.307 57.658 56.400 -0.082 0.000 0.805 41 E CB 0.051 29.708 29.700 -0.071 0.000 0.744 41 E HN 0.606 nan 8.360 nan 0.000 0.451 42 N N 0.514 119.157 118.700 -0.095 0.000 2.696 42 N HA 0.161 4.902 4.740 0.002 0.000 0.246 42 N C -2.820 172.621 175.510 -0.116 0.000 1.057 42 N CA -1.985 51.017 53.050 -0.079 0.000 0.867 42 N CB 1.162 39.611 38.487 -0.062 0.000 1.141 42 N HN -0.208 nan 8.380 nan 0.000 0.517 43 P HA 0.081 nan 4.420 nan 0.000 0.259 43 P C -0.547 176.707 177.300 -0.078 0.000 1.211 43 P CA 0.393 63.355 63.100 -0.229 0.000 0.810 43 P CB 0.084 31.728 31.700 -0.094 0.000 0.815 44 R N 1.761 122.155 120.500 -0.177 0.000 2.692 44 R HA 0.397 4.738 4.340 0.002 0.000 0.269 44 R C -1.339 175.056 176.300 0.157 0.000 1.030 44 R CA -1.022 55.167 56.100 0.149 0.000 0.882 44 R CB 0.498 30.851 30.300 0.089 0.000 1.250 44 R HN 0.015 nan 8.270 nan 0.000 0.465 45 Y N 1.488 122.027 120.300 0.398 0.000 2.569 45 Y HA 0.128 4.679 4.550 0.001 0.000 0.332 45 Y C 0.233 176.203 175.900 0.117 0.000 1.120 45 Y CA 0.884 59.201 58.100 0.362 0.000 1.416 45 Y CB 0.843 39.554 38.460 0.419 0.000 1.210 45 Y HN 0.411 nan 8.280 nan 0.000 0.528 46 E N 6.157 126.425 120.200 0.114 0.000 2.221 46 E HA 0.327 4.678 4.350 0.002 0.000 0.268 46 E C -2.569 173.985 176.600 -0.076 0.000 0.933 46 E CA -2.385 53.899 56.400 -0.194 0.000 0.809 46 E CB 1.504 31.085 29.700 -0.198 0.000 1.190 46 E HN 0.303 nan 8.360 nan 0.000 0.406 47 P HA 0.149 nan 4.420 nan 0.000 0.282 47 P C -0.114 177.139 177.300 -0.078 0.000 1.262 47 P CA -0.212 62.907 63.100 0.032 0.000 0.773 47 P CB 0.875 32.587 31.700 0.020 0.000 0.879 48 R N 1.641 122.078 120.500 -0.106 0.000 2.468 48 R HA 0.466 4.807 4.340 0.002 0.000 0.280 48 R C -0.040 176.158 176.300 -0.171 0.000 0.963 48 R CA -0.211 55.802 56.100 -0.144 0.000 1.083 48 R CB 0.512 30.708 30.300 -0.172 0.000 1.200 48 R HN 0.569 nan 8.270 nan 0.000 0.541 49 A N 0.550 123.212 122.820 -0.262 0.000 2.486 49 A HA 0.531 4.852 4.320 0.002 0.000 0.300 49 A C -2.131 175.216 177.584 -0.394 0.000 1.048 49 A CA -1.116 50.683 52.037 -0.396 0.000 0.696 49 A CB 1.733 20.258 19.000 -0.792 0.000 1.278 49 A HN -0.131 nan 8.150 nan 0.000 0.405 50 P HA -0.130 nan 4.420 nan 0.000 0.218 50 P C 1.224 178.533 177.300 0.015 0.000 1.149 50 P CA 1.392 64.460 63.100 -0.053 0.000 0.817 50 P CB -0.143 31.586 31.700 0.048 0.000 0.785 51 W N -1.546 119.812 121.300 0.097 0.000 2.937 51 W HA 0.146 4.807 4.660 0.002 0.000 0.245 51 W C 0.926 177.528 176.519 0.139 0.000 1.306 51 W CA -0.021 57.385 57.345 0.102 0.000 1.470 51 W CB -1.340 28.171 29.460 0.084 0.000 1.132 51 W HN -0.152 nan 8.180 nan 0.000 0.675 52 M N 1.417 120.955 119.600 -0.104 0.000 2.618 52 M HA -0.016 4.465 4.480 0.002 0.000 0.240 52 M C 1.846 178.309 176.300 0.271 0.000 1.123 52 M CA 0.765 56.102 55.300 0.062 0.000 1.060 52 M CB -0.774 31.800 32.600 -0.043 0.000 1.535 52 M HN 0.180 nan 8.290 nan 0.000 0.507 53 E N 0.727 121.051 120.200 0.206 0.000 2.204 53 E HA -0.199 4.152 4.350 0.002 0.000 0.194 53 E C 1.438 178.179 176.600 0.235 0.000 0.989 53 E CA 0.945 57.475 56.400 0.218 0.000 0.824 53 E CB 0.195 29.975 29.700 0.134 0.000 0.756 53 E HN 0.584 nan 8.360 nan 0.000 0.477 54 Q N 0.361 120.288 119.800 0.212 0.000 2.364 54 Q HA -0.059 4.281 4.340 0.002 0.000 0.207 54 Q C -0.040 176.054 176.000 0.157 0.000 0.970 54 Q CA 0.445 56.351 55.803 0.172 0.000 0.888 54 Q CB 0.159 28.992 28.738 0.159 0.000 0.951 54 Q HN 0.162 nan 8.270 nan 0.000 0.469 55 E N 1.097 121.394 120.200 0.163 0.000 2.344 55 E HA 0.142 4.493 4.350 0.002 0.000 0.270 55 E C 0.226 176.962 176.600 0.227 0.000 1.021 55 E CA 0.058 56.481 56.400 0.039 0.000 0.887 55 E CB 0.717 30.197 29.700 -0.366 0.000 0.997 55 E HN 0.189 nan 8.360 nan 0.000 0.429 56 G N 3.227 112.140 108.800 0.189 0.000 2.667 56 G HA2 0.136 4.097 3.960 0.002 0.000 0.250 56 G HA3 0.136 4.097 3.960 0.002 0.000 0.250 56 G C -1.553 173.576 174.900 0.381 0.000 1.212 56 G CA -0.971 44.281 45.100 0.253 0.000 0.874 56 G HN 0.291 nan 8.290 nan 0.000 0.561 57 P HA -0.069 nan 4.420 nan 0.000 0.218 57 P C 1.427 178.920 177.300 0.322 0.000 1.148 57 P CA 1.102 64.440 63.100 0.396 0.000 0.822 57 P CB 0.283 32.124 31.700 0.236 0.000 0.784 58 E N -1.587 118.753 120.200 0.233 0.000 2.204 58 E HA -0.227 4.124 4.350 0.002 0.000 0.195 58 E C 1.861 178.556 176.600 0.158 0.000 0.990 58 E CA 0.622 57.125 56.400 0.173 0.000 0.821 58 E CB -0.437 29.350 29.700 0.146 0.000 0.750 58 E HN 0.239 nan 8.360 nan 0.000 0.477 59 Y N -0.739 119.579 120.300 0.030 0.000 2.200 59 Y HA -0.201 4.350 4.550 0.002 0.000 0.290 59 Y C 1.382 177.179 175.900 -0.171 0.000 1.137 59 Y CA 1.786 59.812 58.100 -0.124 0.000 1.163 59 Y CB -0.534 37.778 38.460 -0.248 0.000 0.988 59 Y HN 0.089 nan 8.280 nan 0.000 0.518 60 W N 1.185 122.461 121.300 -0.041 0.000 2.425 60 W HA -0.064 4.597 4.660 0.001 0.000 0.277 60 W C 2.518 178.984 176.519 -0.089 0.000 1.231 60 W CA 1.245 58.514 57.345 -0.127 0.000 1.248 60 W CB -0.319 29.188 29.460 0.077 0.000 1.117 60 W HN 0.185 nan 8.180 nan 0.000 0.568 61 E N 1.144 121.438 120.200 0.157 0.000 2.023 61 E HA -0.249 4.102 4.350 0.002 0.000 0.196 61 E C 2.172 178.777 176.600 0.008 0.000 1.003 61 E CA 1.513 57.970 56.400 0.096 0.000 0.809 61 E CB -0.148 29.607 29.700 0.091 0.000 0.755 61 E HN 0.260 nan 8.360 nan 0.000 0.449 62 R N 0.191 120.645 120.500 -0.076 0.000 2.094 62 R HA -0.173 4.168 4.340 0.002 0.000 0.239 62 R C 2.412 178.596 176.300 -0.192 0.000 1.137 62 R CA 1.716 57.734 56.100 -0.135 0.000 0.943 62 R CB -0.290 29.896 30.300 -0.190 0.000 0.850 62 R HN 0.244 nan 8.270 nan 0.000 0.433 63 E N 0.016 120.020 120.200 -0.326 0.000 2.051 63 E HA -0.127 4.224 4.350 0.002 0.000 0.192 63 E C 2.106 178.700 176.600 -0.010 0.000 0.991 63 E CA 1.629 57.803 56.400 -0.376 0.000 0.799 63 E CB -0.476 28.804 29.700 -0.700 0.000 0.748 63 E HN 0.335 nan 8.360 nan 0.000 0.449 64 T N 1.420 116.071 114.554 0.160 0.000 2.788 64 T HA -0.173 4.178 4.350 0.002 0.000 0.268 64 T C 1.964 176.709 174.700 0.075 0.000 1.044 64 T CA 1.470 63.712 62.100 0.237 0.000 1.139 64 T CB -0.144 68.892 68.868 0.279 0.000 0.867 64 T HN 0.097 nan 8.240 nan 0.000 0.454 65 Q N 1.029 120.846 119.800 0.029 0.000 2.061 65 Q HA -0.082 4.259 4.340 0.002 0.000 0.204 65 Q C 2.220 178.194 176.000 -0.043 0.000 0.984 65 Q CA 1.566 57.366 55.803 -0.004 0.000 0.846 65 Q CB -0.047 28.683 28.738 -0.013 0.000 0.902 65 Q HN 0.427 nan 8.270 nan 0.000 0.421 66 K N -0.718 119.637 120.400 -0.074 0.000 2.097 66 K HA -0.067 4.254 4.320 0.002 0.000 0.205 66 K C 2.050 178.578 176.600 -0.119 0.000 1.050 66 K CA 0.910 57.136 56.287 -0.102 0.000 0.938 66 K CB -0.174 32.234 32.500 -0.152 0.000 0.718 66 K HN 0.235 nan 8.250 nan 0.000 0.442 67 A N 2.110 124.846 122.820 -0.140 0.000 1.883 67 A HA -0.215 4.106 4.320 0.002 0.000 0.217 67 A C 1.880 179.201 177.584 -0.438 0.000 1.186 67 A CA 1.642 53.437 52.037 -0.403 0.000 0.624 67 A CB -0.319 18.055 19.000 -1.043 0.000 0.822 67 A HN 0.197 nan 8.150 nan 0.000 0.444 68 K N -0.806 119.451 120.400 -0.239 0.000 2.211 68 K HA -0.040 4.281 4.320 0.002 0.000 0.203 68 K C 2.027 178.567 176.600 -0.099 0.000 1.050 68 K CA 0.775 56.992 56.287 -0.117 0.000 0.945 68 K CB -0.310 32.187 32.500 -0.005 0.000 0.732 68 K HN 0.480 nan 8.250 nan 0.000 0.451 69 G N 1.171 109.919 108.800 -0.087 0.000 2.408 69 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 69 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 69 G C 1.409 176.303 174.900 -0.010 0.000 1.150 69 G CA 0.281 45.359 45.100 -0.037 0.000 0.776 69 G HN 0.162 nan 8.290 nan 0.000 0.542 70 Q N 0.434 120.173 119.800 -0.101 0.000 2.119 70 Q HA -0.064 4.277 4.340 0.002 0.000 0.201 70 Q C 2.403 178.349 176.000 -0.090 0.000 0.972 70 Q CA 1.081 56.861 55.803 -0.038 0.000 0.847 70 Q CB -0.275 28.391 28.738 -0.121 0.000 0.903 70 Q HN 0.640 nan 8.270 nan 0.000 0.433 71 E N 0.550 120.483 120.200 -0.445 0.000 2.049 71 E HA -0.214 4.137 4.350 0.002 0.000 0.198 71 E C 2.157 178.759 176.600 0.004 0.000 1.007 71 E CA 0.914 57.129 56.400 -0.308 0.000 0.809 71 E CB 0.032 29.611 29.700 -0.200 0.000 0.749 71 E HN 0.303 nan 8.360 nan 0.000 0.450 72 Q N -0.309 119.504 119.800 0.022 0.000 2.096 72 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 72 Q C 1.892 177.952 176.000 0.099 0.000 0.982 72 Q CA 1.340 57.174 55.803 0.052 0.000 0.850 72 Q CB -0.394 28.366 28.738 0.037 0.000 0.901 72 Q HN 0.445 nan 8.270 nan 0.000 0.422 73 W N 0.161 121.447 121.300 -0.024 0.000 2.355 73 W HA -0.223 4.437 4.660 0.001 0.000 0.309 73 W C 1.805 178.288 176.519 -0.060 0.000 1.206 73 W CA 1.446 58.767 57.345 -0.041 0.000 1.284 73 W CB -0.459 28.978 29.460 -0.037 0.000 1.145 73 W HN 0.056 nan 8.180 nan 0.000 0.502 74 F N 0.154 120.295 119.950 0.319 0.000 2.146 74 F HA -0.092 4.436 4.527 0.001 0.000 0.298 74 F C 2.701 178.499 175.800 -0.003 0.000 1.096 74 F CA 2.124 60.253 58.000 0.216 0.000 1.275 74 F CB -0.915 38.272 39.000 0.312 0.000 1.008 74 F HN -0.217 nan 8.300 nan 0.000 0.480 75 R N 0.185 120.781 120.500 0.160 0.000 2.081 75 R HA -0.127 4.214 4.340 0.002 0.000 0.235 75 R C 1.925 178.187 176.300 -0.063 0.000 1.131 75 R CA 1.579 57.711 56.100 0.052 0.000 0.960 75 R CB -0.443 29.882 30.300 0.042 0.000 0.856 75 R HN 0.164 nan 8.270 nan 0.000 0.436 76 V N 0.002 119.837 119.914 -0.133 0.000 2.407 76 V HA -0.144 3.977 4.120 0.002 0.000 0.245 76 V C 2.189 178.074 176.094 -0.349 0.000 1.041 76 V CA 1.824 63.993 62.300 -0.218 0.000 1.040 76 V CB -0.150 31.539 31.823 -0.223 0.000 0.671 76 V HN 0.340 nan 8.190 nan 0.000 0.455 77 S N 0.366 115.763 115.700 -0.504 0.000 2.359 77 S HA -0.174 4.297 4.470 0.002 0.000 0.224 77 S C 1.948 176.252 174.600 -0.492 0.000 1.035 77 S CA 1.676 59.479 58.200 -0.662 0.000 1.018 77 S CB -0.416 62.187 63.200 -0.995 0.000 0.876 77 S HN 0.450 nan 8.310 nan 0.000 0.448 78 L N 0.783 121.828 121.223 -0.297 0.000 2.042 78 L HA -0.133 4.208 4.340 0.002 0.000 0.210 78 L C 2.789 179.483 176.870 -0.293 0.000 1.076 78 L CA 1.361 56.066 54.840 -0.225 0.000 0.749 78 L CB -0.388 41.654 42.059 -0.028 0.000 0.893 78 L HN 0.262 nan 8.230 nan 0.000 0.432 79 R N 0.779 121.128 120.500 -0.252 0.000 2.062 79 R HA -0.156 4.185 4.340 0.002 0.000 0.229 79 R C 1.955 178.065 176.300 -0.318 0.000 1.128 79 R CA 1.889 57.851 56.100 -0.230 0.000 0.960 79 R CB -0.129 30.074 30.300 -0.161 0.000 0.855 79 R HN 0.543 nan 8.270 nan 0.000 0.432 80 N N 0.121 118.580 118.700 -0.401 0.000 2.463 80 N HA -0.116 4.625 4.740 0.002 0.000 0.181 80 N C 1.658 176.527 175.510 -1.068 0.000 1.078 80 N CA 0.471 53.202 53.050 -0.531 0.000 0.902 80 N CB -0.283 37.977 38.487 -0.379 0.000 0.970 80 N HN 0.249 nan 8.380 nan 0.000 0.451 81 L N -0.643 120.017 121.223 -0.939 0.000 2.240 81 L HA 0.153 4.494 4.340 0.002 0.000 0.211 81 L C 1.865 178.292 176.870 -0.737 0.000 1.106 81 L CA 0.427 54.634 54.840 -1.055 0.000 0.793 81 L CB -0.120 41.343 42.059 -0.994 0.000 0.927 81 L HN 0.150 nan 8.230 nan 0.000 0.446 82 L N -0.170 120.726 121.223 -0.545 0.000 2.046 82 L HA -0.101 4.240 4.340 0.002 0.000 0.208 82 L C 2.355 179.101 176.870 -0.206 0.000 1.077 82 L CA 2.042 56.675 54.840 -0.345 0.000 0.747 82 L CB -0.969 40.926 42.059 -0.272 0.000 0.896 82 L HN 0.254 nan 8.230 nan 0.000 0.432 83 G N -1.955 106.693 108.800 -0.253 0.000 2.448 83 G HA2 -0.278 3.683 3.960 0.002 0.000 0.219 83 G HA3 -0.278 3.683 3.960 0.002 0.000 0.219 83 G C 1.188 176.141 174.900 0.088 0.000 1.127 83 G CA 0.870 45.913 45.100 -0.095 0.000 0.766 83 G HN 0.374 nan 8.290 nan 0.000 0.552 84 Y N -0.445 119.857 120.300 0.003 0.000 2.153 84 Y HA 0.106 4.657 4.550 0.002 0.000 0.289 84 Y C 2.416 178.343 175.900 0.045 0.000 1.119 84 Y CA -0.096 58.017 58.100 0.021 0.000 1.116 84 Y CB -1.140 37.358 38.460 0.064 0.000 1.004 84 Y HN 0.307 nan 8.280 nan 0.000 0.501 85 Y N 1.634 121.988 120.300 0.090 0.000 2.561 85 Y HA -0.065 4.485 4.550 0.002 0.000 0.291 85 Y C 0.449 176.372 175.900 0.039 0.000 1.141 85 Y CA 0.175 58.316 58.100 0.068 0.000 1.303 85 Y CB -0.633 37.877 38.460 0.083 0.000 1.015 85 Y HN 0.250 nan 8.280 nan 0.000 0.547 86 N N 1.628 120.424 118.700 0.160 0.000 2.844 86 N HA -0.296 4.445 4.740 0.002 0.000 0.298 86 N C -0.809 174.752 175.510 0.086 0.000 1.063 86 N CA 1.297 54.396 53.050 0.081 0.000 0.818 86 N CB -1.369 37.151 38.487 0.056 0.000 0.971 86 N HN 0.560 nan 8.380 nan 0.000 0.596 87 Q N -1.546 118.311 119.800 0.095 0.000 2.061 87 Q HA -0.093 4.248 4.340 0.002 0.000 0.282 87 Q C -1.347 174.677 176.000 0.039 0.000 0.870 87 Q CA 0.708 56.555 55.803 0.074 0.000 0.536 87 Q CB -1.188 27.576 28.738 0.043 0.000 0.679 87 Q HN 0.697 nan 8.270 nan 0.000 0.322 88 S N 1.609 117.354 115.700 0.074 0.000 2.610 88 S HA 0.871 5.342 4.470 0.002 0.000 0.273 88 S C 0.236 174.883 174.600 0.079 0.000 1.274 88 S CA -0.222 58.018 58.200 0.066 0.000 1.023 88 S CB 1.461 64.704 63.200 0.073 0.000 0.962 88 S HN 0.750 nan 8.310 nan 0.000 0.523 89 A N 1.090 123.940 122.820 0.050 0.000 2.280 89 A HA 0.646 4.967 4.320 0.002 0.000 0.268 89 A C 1.244 178.868 177.584 0.067 0.000 1.111 89 A CA 0.018 52.085 52.037 0.051 0.000 0.814 89 A CB -0.833 18.180 19.000 0.022 0.000 1.093 89 A HN 1.838 nan 8.150 nan 0.000 0.498 90 G N -1.307 107.530 108.800 0.062 0.000 2.246 90 G HA2 0.233 4.194 3.960 0.002 0.000 0.273 90 G HA3 0.233 4.194 3.960 0.002 0.000 0.273 90 G C 0.540 175.469 174.900 0.049 0.000 1.055 90 G CA 0.833 45.962 45.100 0.047 0.000 0.851 90 G HN 1.971 nan 8.290 nan 0.000 0.500 91 G N -1.557 107.294 108.800 0.085 0.000 2.658 91 G HA2 0.723 4.684 3.960 0.002 0.000 0.292 91 G HA3 0.723 4.684 3.960 0.002 0.000 0.292 91 G C -0.487 174.383 174.900 -0.051 0.000 1.320 91 G CA 0.408 45.512 45.100 0.007 0.000 0.933 91 G HN 1.022 nan 8.290 nan 0.000 0.476 92 S N -0.212 115.345 115.700 -0.239 0.000 2.457 92 S HA 0.609 5.080 4.470 0.002 0.000 0.289 92 S C -0.659 173.650 174.600 -0.486 0.000 1.163 92 S CA -0.667 57.407 58.200 -0.211 0.000 1.078 92 S CB 0.060 63.177 63.200 -0.138 0.000 0.987 92 S HN 0.518 nan 8.310 nan 0.000 0.482 93 H N 2.062 121.124 119.070 -0.014 0.000 2.895 93 H HA 0.410 4.967 4.556 0.002 0.000 0.373 93 H C -0.807 174.509 175.328 -0.021 0.000 1.174 93 H CA -0.665 55.350 56.048 -0.054 0.000 1.144 93 H CB 1.986 31.760 29.762 0.020 0.000 1.793 93 H HN 0.478 nan 8.280 nan 0.000 0.551 94 T N 2.468 117.032 114.554 0.016 0.000 2.841 94 T HA 0.390 4.741 4.350 0.002 0.000 0.283 94 T C -0.628 174.159 174.700 0.145 0.000 1.000 94 T CA -0.692 61.445 62.100 0.061 0.000 0.977 94 T CB 1.595 70.464 68.868 0.002 0.000 0.979 94 T HN 0.218 nan 8.240 nan 0.000 0.446 95 L N 3.131 124.526 121.223 0.287 0.000 2.404 95 L HA 0.516 4.857 4.340 0.002 0.000 0.272 95 L C -0.801 176.378 176.870 0.514 0.000 0.980 95 L CA -0.227 54.872 54.840 0.432 0.000 0.836 95 L CB 1.735 44.099 42.059 0.509 0.000 1.238 95 L HN 0.632 nan 8.230 nan 0.000 0.408 96 Q N 3.165 123.235 119.800 0.451 0.000 2.248 96 Q HA 0.630 4.971 4.340 0.002 0.000 0.263 96 Q C -1.304 174.992 176.000 0.494 0.000 1.007 96 Q CA -0.645 55.404 55.803 0.410 0.000 0.877 96 Q CB 2.336 31.235 28.738 0.268 0.000 1.315 96 Q HN 0.622 nan 8.270 nan 0.000 0.454 97 Q N 2.106 122.135 119.800 0.383 0.000 2.263 97 Q HA 0.370 4.711 4.340 0.002 0.000 0.262 97 Q C -1.836 174.178 176.000 0.024 0.000 0.984 97 Q CA -0.426 55.464 55.803 0.145 0.000 0.813 97 Q CB 1.633 30.539 28.738 0.280 0.000 1.299 97 Q HN 0.549 nan 8.270 nan 0.000 0.428 98 M N 3.624 123.160 119.600 -0.106 0.000 2.167 98 M HA 0.467 4.948 4.480 0.002 0.000 0.333 98 M C -1.609 174.564 176.300 -0.210 0.000 1.030 98 M CA -0.103 55.088 55.300 -0.182 0.000 0.963 98 M CB 1.236 33.770 32.600 -0.110 0.000 1.589 98 M HN 0.704 nan 8.290 nan 0.000 0.431 99 S N 3.478 119.068 115.700 -0.184 0.000 2.547 99 S HA 1.013 5.484 4.470 0.002 0.000 0.281 99 S C -0.430 174.209 174.600 0.065 0.000 1.118 99 S CA -0.459 57.703 58.200 -0.063 0.000 0.947 99 S CB 2.030 65.167 63.200 -0.105 0.000 1.053 99 S HN 1.075 nan 8.310 nan 0.000 0.482 100 G N -0.067 108.835 108.800 0.169 0.000 2.342 100 G HA2 0.588 4.549 3.960 0.002 0.000 0.297 100 G HA3 0.588 4.549 3.960 0.002 0.000 0.297 100 G C -1.159 173.886 174.900 0.242 0.000 1.313 100 G CA -0.092 45.132 45.100 0.207 0.000 0.830 100 G HN 1.876 nan 8.290 nan 0.000 0.506 101 c N -0.806 117.903 118.600 0.182 0.000 2.888 101 c HA 0.842 5.413 4.570 0.002 0.000 0.308 101 c C -1.438 172.730 174.090 0.130 0.000 1.213 101 c CA -1.226 55.196 56.329 0.156 0.000 1.461 101 c CB 1.647 44.175 42.510 0.031 0.000 1.934 101 c HN 0.641 nan 8.230 nan 0.000 0.474 102 D N 1.928 122.421 120.400 0.155 0.000 2.217 102 D HA 0.656 5.297 4.640 0.002 0.000 0.243 102 D C -0.451 175.882 176.300 0.055 0.000 1.054 102 D CA 0.015 54.086 54.000 0.120 0.000 0.838 102 D CB 1.739 42.653 40.800 0.190 0.000 1.162 102 D HN 0.621 nan 8.370 nan 0.000 0.472 103 L N 1.487 122.737 121.223 0.045 0.000 2.322 103 L HA 0.563 4.904 4.340 0.002 0.000 0.279 103 L C 1.432 178.369 176.870 0.113 0.000 1.036 103 L CA -0.828 54.033 54.840 0.035 0.000 0.807 103 L CB 1.678 43.706 42.059 -0.052 0.000 1.226 103 L HN 0.330 nan 8.230 nan 0.000 0.433 104 G N -0.018 108.857 108.800 0.126 0.000 2.486 104 G HA2 0.040 4.001 3.960 0.002 0.000 0.272 104 G HA3 0.040 4.001 3.960 0.002 0.000 0.272 104 G C 0.954 175.985 174.900 0.218 0.000 1.426 104 G CA 0.173 45.353 45.100 0.135 0.000 1.058 104 G HN 0.614 nan 8.290 nan 0.000 0.531 105 S N -1.353 114.442 115.700 0.159 0.000 2.383 105 S HA -0.072 4.399 4.470 0.002 0.000 0.227 105 S C 0.421 175.148 174.600 0.213 0.000 1.026 105 S CA 1.788 60.080 58.200 0.154 0.000 0.981 105 S CB -0.191 63.049 63.200 0.067 0.000 0.818 105 S HN 0.637 nan 8.310 nan 0.000 0.472 106 D N -1.426 119.111 120.400 0.229 0.000 2.333 106 D HA 0.279 4.920 4.640 0.002 0.000 0.225 106 D C -1.678 174.787 176.300 0.275 0.000 1.345 106 D CA -0.326 53.819 54.000 0.243 0.000 0.971 106 D CB 0.233 41.062 40.800 0.048 0.000 1.451 106 D HN 0.206 nan 8.370 nan 0.000 0.561 107 W N 5.612 126.952 121.300 0.067 0.000 0.713 107 W HA 0.408 5.069 4.660 0.002 0.000 0.303 107 W C -0.901 175.731 176.519 0.188 0.000 0.842 107 W CA -0.401 57.020 57.345 0.127 0.000 1.488 107 W CB -0.027 29.495 29.460 0.103 0.000 1.267 107 W HN 0.370 nan 8.180 nan 0.000 0.498 108 R N 0.271 120.866 120.500 0.158 0.000 2.906 108 R HA 0.518 4.859 4.340 0.002 0.000 0.258 108 R C -1.070 175.223 176.300 -0.011 0.000 1.156 108 R CA -1.430 54.683 56.100 0.023 0.000 0.996 108 R CB 1.178 31.511 30.300 0.055 0.000 1.259 108 R HN -0.110 nan 8.270 nan 0.000 0.462 109 L N 2.172 123.367 121.223 -0.046 0.000 2.628 109 L HA -0.018 4.323 4.340 0.002 0.000 0.274 109 L C 0.438 177.303 176.870 -0.009 0.000 1.209 109 L CA 0.829 55.645 54.840 -0.040 0.000 0.930 109 L CB 0.255 42.282 42.059 -0.053 0.000 1.183 109 L HN 0.659 nan 8.230 nan 0.000 0.492 110 L N 4.757 125.984 121.223 0.005 0.000 2.262 110 L HA 0.318 4.659 4.340 0.002 0.000 0.197 110 L C 0.759 177.620 176.870 -0.015 0.000 1.073 110 L CA 0.137 54.983 54.840 0.011 0.000 0.800 110 L CB 0.093 42.174 42.059 0.036 0.000 0.987 110 L HN 0.784 nan 8.230 nan 0.000 0.470 111 R N -0.745 119.746 120.500 -0.015 0.000 2.604 111 R HA 0.459 4.800 4.340 0.002 0.000 0.270 111 R C -1.028 175.208 176.300 -0.108 0.000 1.052 111 R CA -0.314 55.724 56.100 -0.104 0.000 0.902 111 R CB 1.577 31.778 30.300 -0.166 0.000 1.233 111 R HN 0.151 nan 8.270 nan 0.000 0.455 112 G N 1.953 110.640 108.800 -0.188 0.000 2.412 112 G HA2 0.509 4.470 3.960 0.002 0.000 0.318 112 G HA3 0.509 4.470 3.960 0.002 0.000 0.318 112 G C -1.615 173.109 174.900 -0.292 0.000 1.146 112 G CA -0.281 44.752 45.100 -0.111 0.000 0.882 112 G HN 0.436 nan 8.290 nan 0.000 0.501 113 Y N -0.341 119.957 120.300 -0.003 0.000 2.373 113 Y HA 0.619 5.170 4.550 0.002 0.000 0.336 113 Y C -0.230 175.643 175.900 -0.044 0.000 0.979 113 Y CA -0.720 57.366 58.100 -0.024 0.000 1.080 113 Y CB 2.736 41.179 38.460 -0.027 0.000 1.190 113 Y HN 0.507 nan 8.280 nan 0.000 0.446 114 L N 5.315 126.568 121.223 0.049 0.000 2.710 114 L HA 0.451 4.792 4.340 0.002 0.000 0.262 114 L C -1.823 175.010 176.870 -0.061 0.000 0.940 114 L CA -0.132 54.656 54.840 -0.086 0.000 0.944 114 L CB 1.317 43.282 42.059 -0.156 0.000 1.348 114 L HN 0.807 nan 8.230 nan 0.000 0.425 115 Q N 2.956 122.634 119.800 -0.204 0.000 2.472 115 Q HA 0.576 4.917 4.340 0.002 0.000 0.281 115 Q C -1.918 173.934 176.000 -0.247 0.000 0.997 115 Q CA -0.864 54.923 55.803 -0.026 0.000 0.828 115 Q CB 2.207 31.024 28.738 0.130 0.000 1.443 115 Q HN 0.395 nan 8.270 nan 0.000 0.390 116 F N 0.064 120.192 119.950 0.298 0.000 2.598 116 F HA 0.943 5.471 4.527 0.002 0.000 0.327 116 F C -0.275 175.720 175.800 0.325 0.000 1.057 116 F CA -0.696 57.492 58.000 0.314 0.000 0.957 116 F CB 2.516 41.725 39.000 0.348 0.000 1.278 116 F HN 0.853 nan 8.300 nan 0.000 0.484 117 A N 0.943 124.064 122.820 0.502 0.000 2.549 117 A HA 0.699 5.020 4.320 0.002 0.000 0.297 117 A C -2.532 175.277 177.584 0.374 0.000 1.061 117 A CA -0.599 51.683 52.037 0.408 0.000 0.690 117 A CB 1.360 20.535 19.000 0.292 0.000 1.287 117 A HN 0.710 nan 8.150 nan 0.000 0.402 118 Y N 1.331 121.736 120.300 0.174 0.000 2.346 118 Y HA 0.481 5.032 4.550 0.002 0.000 0.332 118 Y C 0.232 176.170 175.900 0.063 0.000 0.985 118 Y CA -0.592 57.535 58.100 0.044 0.000 1.112 118 Y CB 1.192 39.575 38.460 -0.128 0.000 1.170 118 Y HN 0.900 nan 8.280 nan 0.000 0.447 119 E N 3.901 123.830 120.200 -0.451 0.000 2.513 119 E HA -0.229 4.122 4.350 0.002 0.000 0.257 119 E C 1.031 177.578 176.600 -0.088 0.000 1.098 119 E CA 1.150 57.347 56.400 -0.337 0.000 0.752 119 E CB -1.647 27.795 29.700 -0.430 0.000 1.324 119 E HN 1.372 nan 8.360 nan 0.000 0.403 120 G N -0.001 108.796 108.800 -0.005 0.000 2.168 120 G HA2 -0.392 3.569 3.960 0.002 0.000 0.263 120 G HA3 -0.392 3.569 3.960 0.002 0.000 0.263 120 G C 0.297 175.251 174.900 0.089 0.000 0.977 120 G CA 0.949 46.079 45.100 0.050 0.000 0.659 120 G HN 0.339 nan 8.290 nan 0.000 0.533 121 R N 0.380 120.953 120.500 0.122 0.000 2.532 121 R HA 0.393 4.734 4.340 0.002 0.000 0.295 121 R C -0.578 175.864 176.300 0.236 0.000 0.968 121 R CA -1.030 55.169 56.100 0.166 0.000 0.916 121 R CB 0.952 31.361 30.300 0.181 0.000 1.124 121 R HN 0.102 nan 8.270 nan 0.000 0.463 122 D N 1.666 122.195 120.400 0.214 0.000 2.586 122 D HA -0.139 4.502 4.640 0.002 0.000 0.234 122 D C -0.118 176.372 176.300 0.317 0.000 1.132 122 D CA 1.033 55.179 54.000 0.244 0.000 0.860 122 D CB 0.570 41.477 40.800 0.179 0.000 1.159 122 D HN 0.498 nan 8.370 nan 0.000 0.490 123 Y N 3.609 124.052 120.300 0.237 0.000 2.488 123 Y HA 0.354 4.905 4.550 0.002 0.000 0.262 123 Y C 0.340 176.353 175.900 0.189 0.000 1.108 123 Y CA 0.121 58.355 58.100 0.224 0.000 1.299 123 Y CB 0.599 39.203 38.460 0.241 0.000 1.231 123 Y HN 0.410 nan 8.280 nan 0.000 0.507 124 I N 0.833 121.625 120.570 0.371 0.000 2.722 124 I HA 0.669 4.840 4.170 0.002 0.000 0.295 124 I C -1.819 174.610 176.117 0.519 0.000 1.161 124 I CA -1.009 60.471 61.300 0.300 0.000 1.032 124 I CB 1.995 40.084 38.000 0.148 0.000 1.244 124 I HN 0.214 nan 8.210 nan 0.000 0.421 125 A N 6.541 129.644 122.820 0.472 0.000 2.422 125 A HA 0.655 4.976 4.320 0.002 0.000 0.302 125 A C -1.654 176.162 177.584 0.387 0.000 1.041 125 A CA -0.529 51.756 52.037 0.414 0.000 0.708 125 A CB 1.650 20.798 19.000 0.246 0.000 1.257 125 A HN 0.641 nan 8.150 nan 0.000 0.414 126 L N 2.063 123.403 121.223 0.195 0.000 2.380 126 L HA 0.323 4.664 4.340 0.002 0.000 0.273 126 L C 0.136 176.907 176.870 -0.165 0.000 1.138 126 L CA -0.002 54.687 54.840 -0.252 0.000 0.832 126 L CB 0.127 41.925 42.059 -0.435 0.000 1.124 126 L HN 0.736 nan 8.230 nan 0.000 0.454 127 N N 2.717 121.289 118.700 -0.214 0.000 2.317 127 N HA 0.015 4.756 4.740 0.002 0.000 0.245 127 N C 0.719 176.125 175.510 -0.172 0.000 1.294 127 N CA -0.161 52.806 53.050 -0.138 0.000 0.924 127 N CB 0.246 38.669 38.487 -0.107 0.000 1.186 127 N HN 0.710 nan 8.380 nan 0.000 0.495 128 E N -0.023 120.089 120.200 -0.146 0.000 2.153 128 E HA -0.208 4.143 4.350 0.002 0.000 0.194 128 E C 0.195 176.711 176.600 -0.140 0.000 0.988 128 E CA 1.199 57.498 56.400 -0.167 0.000 0.811 128 E CB 0.031 29.652 29.700 -0.132 0.000 0.746 128 E HN 0.607 nan 8.360 nan 0.000 0.466 129 D N -0.142 120.188 120.400 -0.117 0.000 2.348 129 D HA -0.148 4.493 4.640 0.002 0.000 0.216 129 D C 0.891 177.124 176.300 -0.113 0.000 0.970 129 D CA 0.420 54.362 54.000 -0.097 0.000 0.889 129 D CB -0.325 40.431 40.800 -0.073 0.000 0.912 129 D HN 0.321 nan 8.370 nan 0.000 0.524 130 L N -1.764 119.361 121.223 -0.162 0.000 3.865 130 L HA -0.266 4.075 4.340 0.002 0.000 0.408 130 L C 0.909 177.671 176.870 -0.180 0.000 1.209 130 L CA 0.435 55.166 54.840 -0.182 0.000 0.940 130 L CB -1.295 40.697 42.059 -0.111 0.000 1.971 130 L HN 0.162 nan 8.230 nan 0.000 0.899 131 K N -0.871 119.405 120.400 -0.208 0.000 2.757 131 K HA 0.232 4.553 4.320 0.002 0.000 0.201 131 K C 0.958 177.448 176.600 -0.184 0.000 1.495 131 K CA 1.276 57.481 56.287 -0.137 0.000 1.090 131 K CB 0.447 32.914 32.500 -0.054 0.000 1.796 131 K HN 0.420 nan 8.250 nan 0.000 0.523 132 T N -0.857 113.596 114.554 -0.168 0.000 2.918 132 T HA 0.520 4.871 4.350 0.002 0.000 0.283 132 T C -0.131 174.447 174.700 -0.204 0.000 1.001 132 T CA -0.645 61.412 62.100 -0.072 0.000 1.041 132 T CB 1.052 69.930 68.868 0.016 0.000 1.028 132 T HN 0.052 nan 8.240 nan 0.000 0.511 133 W N -0.206 121.153 121.300 0.098 0.000 2.762 133 W HA 0.587 5.248 4.660 0.002 0.000 0.355 133 W C -0.330 176.229 176.519 0.067 0.000 1.124 133 W CA -0.860 56.551 57.345 0.111 0.000 1.141 133 W CB 1.574 31.125 29.460 0.151 0.000 1.432 133 W HN 0.581 nan 8.180 nan 0.000 0.586 134 T N 1.908 116.663 114.554 0.336 0.000 2.934 134 T HA 0.552 4.903 4.350 0.002 0.000 0.328 134 T C -0.508 174.276 174.700 0.139 0.000 1.068 134 T CA -0.543 61.667 62.100 0.183 0.000 1.018 134 T CB 0.594 69.543 68.868 0.134 0.000 1.009 134 T HN 0.514 nan 8.240 nan 0.000 0.471 135 A N 2.242 125.094 122.820 0.053 0.000 2.347 135 A HA 0.691 5.012 4.320 0.002 0.000 0.287 135 A C 1.490 179.046 177.584 -0.047 0.000 1.199 135 A CA -0.370 51.628 52.037 -0.065 0.000 0.851 135 A CB 0.108 19.024 19.000 -0.140 0.000 1.118 135 A HN 0.977 nan 8.150 nan 0.000 0.525 136 A N 2.532 125.327 122.820 -0.041 0.000 1.969 136 A HA 0.176 4.497 4.320 0.002 0.000 0.218 136 A C 0.976 178.559 177.584 -0.002 0.000 1.169 136 A CA 1.735 53.781 52.037 0.015 0.000 0.635 136 A CB -0.269 18.776 19.000 0.074 0.000 0.810 136 A HN 0.924 nan 8.150 nan 0.000 0.445 137 D N -3.278 117.091 120.400 -0.052 0.000 3.309 137 D HA 0.264 4.905 4.640 0.002 0.000 0.335 137 D C -0.292 175.932 176.300 -0.127 0.000 1.393 137 D CA -0.709 53.262 54.000 -0.049 0.000 0.963 137 D CB -0.400 40.414 40.800 0.023 0.000 1.431 137 D HN -0.092 nan 8.370 nan 0.000 0.583 138 M N -0.167 119.346 119.600 -0.146 0.000 2.131 138 M HA 0.437 4.918 4.480 0.002 0.000 0.283 138 M C 1.670 177.812 176.300 -0.264 0.000 1.225 138 M CA 0.967 56.133 55.300 -0.224 0.000 1.153 138 M CB -0.414 32.027 32.600 -0.266 0.000 1.380 138 M HN 0.995 nan 8.290 nan 0.000 0.458 139 A N 0.199 122.844 122.820 -0.291 0.000 1.282 139 A HA -0.308 4.013 4.320 0.002 0.000 0.224 139 A C 1.856 179.273 177.584 -0.278 0.000 0.457 139 A CA 2.974 54.893 52.037 -0.197 0.000 1.095 139 A CB -2.422 16.750 19.000 0.287 0.000 1.470 139 A HN 1.317 nan 8.150 nan 0.000 0.723 140 A N 0.153 122.633 122.820 -0.566 0.000 1.978 140 A HA -0.137 4.184 4.320 0.002 0.000 0.220 140 A C 2.055 179.338 177.584 -0.501 0.000 1.170 140 A CA 2.485 53.957 52.037 -0.943 0.000 0.636 140 A CB -0.836 17.343 19.000 -1.369 0.000 0.810 140 A HN 1.325 nan 8.150 nan 0.000 0.448 141 Q N -0.551 119.031 119.800 -0.364 0.000 2.170 141 Q HA -0.116 4.225 4.340 0.002 0.000 0.203 141 Q C 1.993 177.827 176.000 -0.278 0.000 0.976 141 Q CA 1.645 57.292 55.803 -0.260 0.000 0.858 141 Q CB -0.532 28.089 28.738 -0.194 0.000 0.907 141 Q HN 0.635 nan 8.270 nan 0.000 0.433 142 I N 1.538 121.900 120.570 -0.347 0.000 2.252 142 I HA -0.211 3.960 4.170 0.002 0.000 0.245 142 I C 1.971 177.859 176.117 -0.381 0.000 1.102 142 I CA 1.481 62.552 61.300 -0.381 0.000 1.385 142 I CB -0.149 37.507 38.000 -0.574 0.000 1.064 142 I HN 0.269 nan 8.210 nan 0.000 0.414 143 T N 0.010 114.303 114.554 -0.435 0.000 2.821 143 T HA -0.201 4.150 4.350 0.002 0.000 0.267 143 T C 1.952 176.252 174.700 -0.667 0.000 1.046 143 T CA 1.114 62.853 62.100 -0.601 0.000 1.139 143 T CB -0.255 68.210 68.868 -0.672 0.000 0.871 143 T HN 0.307 nan 8.240 nan 0.000 0.454 144 R N 0.961 121.173 120.500 -0.479 0.000 2.083 144 R HA -0.089 4.252 4.340 0.002 0.000 0.237 144 R C 2.489 178.677 176.300 -0.186 0.000 1.137 144 R CA 1.491 57.382 56.100 -0.348 0.000 0.951 144 R CB -0.036 30.149 30.300 -0.191 0.000 0.851 144 R HN 0.280 nan 8.270 nan 0.000 0.434 145 R N 0.247 120.656 120.500 -0.152 0.000 2.075 145 R HA -0.079 4.262 4.340 0.002 0.000 0.232 145 R C 2.391 178.672 176.300 -0.032 0.000 1.126 145 R CA 1.586 57.645 56.100 -0.069 0.000 0.963 145 R CB -0.269 29.981 30.300 -0.083 0.000 0.858 145 R HN 0.185 nan 8.270 nan 0.000 0.435 146 K N -0.130 120.226 120.400 -0.073 0.000 2.063 146 K HA -0.186 4.135 4.320 0.002 0.000 0.208 146 K C 1.271 177.982 176.600 0.185 0.000 1.048 146 K CA 1.418 57.715 56.287 0.015 0.000 0.928 146 K CB -0.021 32.457 32.500 -0.037 0.000 0.713 146 K HN 0.187 nan 8.250 nan 0.000 0.442 147 W N 1.626 122.840 121.300 -0.143 0.000 2.584 147 W HA 0.061 4.722 4.660 0.002 0.000 0.264 147 W C 1.706 178.210 176.519 -0.025 0.000 1.264 147 W CA 0.294 57.556 57.345 -0.138 0.000 1.306 147 W CB -0.240 28.997 29.460 -0.372 0.000 1.110 147 W HN 0.247 nan 8.180 nan 0.000 0.606 148 E N -0.150 120.167 120.200 0.195 0.000 2.107 148 E HA -0.230 4.121 4.350 0.002 0.000 0.191 148 E C 1.982 178.667 176.600 0.141 0.000 0.982 148 E CA 1.088 57.606 56.400 0.198 0.000 0.809 148 E CB -0.180 29.613 29.700 0.156 0.000 0.756 148 E HN 0.329 nan 8.360 nan 0.000 0.459 149 Q N 0.619 120.482 119.800 0.106 0.000 2.050 149 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 149 Q C 2.109 178.152 176.000 0.072 0.000 0.980 149 Q CA 2.017 57.864 55.803 0.074 0.000 0.840 149 Q CB 0.021 28.790 28.738 0.053 0.000 0.898 149 Q HN 0.231 nan 8.270 nan 0.000 0.424 150 S N -1.407 114.343 115.700 0.083 0.000 2.527 150 S HA 0.159 4.630 4.470 0.002 0.000 0.222 150 S C 1.122 175.744 174.600 0.037 0.000 0.985 150 S CA 0.461 58.687 58.200 0.043 0.000 0.921 150 S CB 0.265 63.478 63.200 0.021 0.000 0.772 150 S HN 0.660 nan 8.310 nan 0.000 0.529 151 G N 1.027 109.883 108.800 0.094 0.000 2.289 151 G HA2 -0.088 3.873 3.960 0.002 0.000 0.280 151 G HA3 -0.088 3.873 3.960 0.002 0.000 0.280 151 G C 0.731 175.698 174.900 0.112 0.000 1.089 151 G CA 0.144 45.316 45.100 0.121 0.000 0.939 151 G HN 1.039 nan 8.290 nan 0.000 0.499 152 A N -0.171 122.728 122.820 0.131 0.000 1.930 152 A HA 0.389 4.710 4.320 0.002 0.000 0.217 152 A C 2.805 180.594 177.584 0.342 0.000 1.175 152 A CA 2.206 54.256 52.037 0.021 0.000 0.627 152 A CB -0.580 18.224 19.000 -0.327 0.000 0.815 152 A HN 1.962 nan 8.150 nan 0.000 0.443 153 A N -0.097 123.110 122.820 0.644 0.000 1.978 153 A HA -0.156 4.165 4.320 0.002 0.000 0.220 153 A C 1.836 179.549 177.584 0.215 0.000 1.170 153 A CA 1.965 54.284 52.037 0.471 0.000 0.636 153 A CB -0.418 18.709 19.000 0.212 0.000 0.810 153 A HN 0.528 nan 8.150 nan 0.000 0.448 154 E N -1.274 119.022 120.200 0.161 0.000 2.106 154 E HA -0.144 4.207 4.350 0.002 0.000 0.192 154 E C 1.825 178.460 176.600 0.057 0.000 0.984 154 E CA 1.387 57.838 56.400 0.085 0.000 0.806 154 E CB -0.391 29.350 29.700 0.070 0.000 0.750 154 E HN 0.887 nan 8.360 nan 0.000 0.458 155 H N -0.938 118.083 119.070 -0.082 0.000 2.321 155 H HA -0.143 4.414 4.556 0.002 0.000 0.300 155 H C 1.291 176.528 175.328 -0.151 0.000 1.087 155 H CA 1.696 57.626 56.048 -0.197 0.000 1.319 155 H CB -0.129 29.385 29.762 -0.414 0.000 1.379 155 H HN 0.179 nan 8.280 nan 0.000 0.501 156 Y N 0.759 121.082 120.300 0.039 0.000 2.314 156 Y HA -0.059 4.492 4.550 0.002 0.000 0.293 156 Y C 2.664 178.581 175.900 0.028 0.000 1.129 156 Y CA 1.236 59.344 58.100 0.015 0.000 1.201 156 Y CB -0.320 38.213 38.460 0.121 0.000 0.999 156 Y HN 0.221 nan 8.280 nan 0.000 0.541 157 K N 0.552 121.035 120.400 0.137 0.000 2.063 157 K HA -0.204 4.117 4.320 0.002 0.000 0.208 157 K C 2.267 178.882 176.600 0.024 0.000 1.048 157 K CA 1.299 57.620 56.287 0.056 0.000 0.928 157 K CB -0.287 32.225 32.500 0.021 0.000 0.713 157 K HN 0.259 nan 8.250 nan 0.000 0.442 158 A N 0.431 123.246 122.820 -0.007 0.000 1.933 158 A HA -0.199 4.122 4.320 0.002 0.000 0.218 158 A C 2.052 179.622 177.584 -0.023 0.000 1.175 158 A CA 1.463 53.479 52.037 -0.034 0.000 0.628 158 A CB -0.855 18.107 19.000 -0.064 0.000 0.814 158 A HN 0.623 nan 8.150 nan 0.000 0.444 159 Y N 0.521 120.738 120.300 -0.138 0.000 2.145 159 Y HA -0.155 4.396 4.550 0.002 0.000 0.286 159 Y C 1.919 177.804 175.900 -0.024 0.000 1.145 159 Y CA 1.975 60.020 58.100 -0.093 0.000 1.148 159 Y CB -0.317 38.081 38.460 -0.104 0.000 0.981 159 Y HN 0.201 nan 8.280 nan 0.000 0.507 160 L N -0.020 121.201 121.223 -0.005 0.000 2.056 160 L HA -0.165 4.176 4.340 0.002 0.000 0.207 160 L C 2.407 179.193 176.870 -0.139 0.000 1.078 160 L CA 1.734 56.521 54.840 -0.088 0.000 0.749 160 L CB -0.517 41.584 42.059 0.070 0.000 0.901 160 L HN 0.274 nan 8.230 nan 0.000 0.433 161 E N -0.278 119.867 120.200 -0.091 0.000 2.112 161 E HA -0.084 4.267 4.350 0.002 0.000 0.190 161 E C 2.003 178.535 176.600 -0.113 0.000 0.979 161 E CA 0.859 57.205 56.400 -0.090 0.000 0.814 161 E CB -0.037 29.630 29.700 -0.055 0.000 0.762 161 E HN 0.523 nan 8.360 nan 0.000 0.460 162 G N 0.887 109.618 108.800 -0.114 0.000 2.670 162 G HA2 -0.157 3.804 3.960 0.002 0.000 0.219 162 G HA3 -0.157 3.804 3.960 0.002 0.000 0.219 162 G C 1.237 176.068 174.900 -0.115 0.000 1.342 162 G CA 0.108 45.151 45.100 -0.096 0.000 0.902 162 G HN 0.019 nan 8.290 nan 0.000 0.553 163 E N -0.358 119.766 120.200 -0.126 0.000 2.051 163 E HA -0.098 4.252 4.350 0.002 0.000 0.192 163 E C 2.385 178.911 176.600 -0.123 0.000 0.991 163 E CA 0.994 57.380 56.400 -0.025 0.000 0.799 163 E CB -0.730 28.952 29.700 -0.030 0.000 0.748 163 E HN 0.336 nan 8.360 nan 0.000 0.449 164 c N -0.225 118.059 118.600 -0.525 0.000 2.413 164 c HA -0.119 4.452 4.570 0.002 0.000 0.276 164 c C 2.587 176.553 174.090 -0.207 0.000 1.236 164 c CA 0.894 56.972 56.329 -0.419 0.000 1.735 164 c CB -0.807 41.371 42.510 -0.555 0.000 2.031 164 c HN 0.234 nan 8.230 nan 0.000 0.474 165 V N 0.910 120.668 119.914 -0.259 0.000 2.307 165 V HA -0.117 4.004 4.120 0.002 0.000 0.245 165 V C 2.629 178.411 176.094 -0.521 0.000 1.045 165 V CA 2.058 64.140 62.300 -0.363 0.000 1.024 165 V CB -0.675 30.956 31.823 -0.319 0.000 0.651 165 V HN 0.526 nan 8.190 nan 0.000 0.449 166 E N -1.183 118.814 120.200 -0.339 0.000 2.107 166 E HA -0.185 4.166 4.350 0.002 0.000 0.191 166 E C 1.983 178.359 176.600 -0.375 0.000 0.982 166 E CA 1.079 57.285 56.400 -0.324 0.000 0.809 166 E CB -0.236 29.323 29.700 -0.236 0.000 0.756 166 E HN 0.767 nan 8.360 nan 0.000 0.459 167 W N 0.786 121.886 121.300 -0.334 0.000 2.467 167 W HA -0.063 4.598 4.660 0.002 0.000 0.275 167 W C 2.127 178.258 176.519 -0.646 0.000 1.239 167 W CA 0.134 57.198 57.345 -0.467 0.000 1.266 167 W CB -0.268 29.011 29.460 -0.302 0.000 1.112 167 W HN 0.093 nan 8.180 nan 0.000 0.576 168 L N -0.183 120.927 121.223 -0.189 0.000 2.056 168 L HA -0.172 4.169 4.340 0.002 0.000 0.207 168 L C 2.100 178.794 176.870 -0.293 0.000 1.078 168 L CA 2.128 56.873 54.840 -0.158 0.000 0.749 168 L CB -1.298 40.650 42.059 -0.184 0.000 0.901 168 L HN 0.111 nan 8.230 nan 0.000 0.433 169 H N -0.829 117.977 119.070 -0.440 0.000 2.289 169 H HA -0.231 4.326 4.556 0.002 0.000 0.296 169 H C 2.410 177.525 175.328 -0.354 0.000 1.091 169 H CA 1.734 57.458 56.048 -0.541 0.000 1.274 169 H CB -0.020 29.424 29.762 -0.530 0.000 1.364 169 H HN 0.276 nan 8.280 nan 0.000 0.490 170 R N 0.179 120.517 120.500 -0.270 0.000 2.103 170 R HA -0.208 4.133 4.340 0.002 0.000 0.242 170 R C 1.753 177.944 176.300 -0.183 0.000 1.142 170 R CA 1.832 57.753 56.100 -0.299 0.000 0.960 170 R CB -0.187 29.808 30.300 -0.508 0.000 0.858 170 R HN 0.348 nan 8.270 nan 0.000 0.439 171 Y N 0.411 120.665 120.300 -0.077 0.000 2.242 171 Y HA -0.111 4.440 4.550 0.001 0.000 0.291 171 Y C 2.095 177.722 175.900 -0.455 0.000 1.137 171 Y CA 0.767 58.763 58.100 -0.174 0.000 1.181 171 Y CB -0.476 37.905 38.460 -0.130 0.000 0.989 171 Y HN 0.046 nan 8.280 nan 0.000 0.527 172 L N -0.194 120.929 121.223 -0.165 0.000 2.056 172 L HA -0.209 4.132 4.340 0.002 0.000 0.207 172 L C 2.206 178.993 176.870 -0.139 0.000 1.078 172 L CA 1.513 56.243 54.840 -0.184 0.000 0.749 172 L CB -0.409 41.602 42.059 -0.079 0.000 0.901 172 L HN 0.140 nan 8.230 nan 0.000 0.433 173 K N -0.551 119.809 120.400 -0.065 0.000 2.167 173 K HA -0.061 4.260 4.320 0.002 0.000 0.203 173 K C 1.782 178.338 176.600 -0.073 0.000 1.052 173 K CA 0.801 57.067 56.287 -0.036 0.000 0.956 173 K CB -0.058 32.442 32.500 -0.001 0.000 0.735 173 K HN 0.222 nan 8.250 nan 0.000 0.451 174 N N 0.580 119.228 118.700 -0.088 0.000 2.173 174 N HA -0.071 4.670 4.740 0.002 0.000 0.184 174 N C 1.850 177.275 175.510 -0.142 0.000 1.025 174 N CA 1.270 54.305 53.050 -0.025 0.000 0.852 174 N CB -0.491 38.080 38.487 0.140 0.000 0.998 174 N HN 0.252 nan 8.380 nan 0.000 0.427 175 G N 0.548 109.013 108.800 -0.558 0.000 2.484 175 G HA2 -0.268 3.693 3.960 0.002 0.000 0.218 175 G HA3 -0.268 3.693 3.960 0.002 0.000 0.218 175 G C 1.256 175.886 174.900 -0.450 0.000 1.130 175 G CA 0.856 45.348 45.100 -1.013 0.000 0.784 175 G HN 0.328 nan 8.290 nan 0.000 0.543 176 N N 1.488 120.025 118.700 -0.271 0.000 1.272 176 N HA -0.438 4.303 4.740 0.002 0.000 0.105 176 N C 2.089 177.547 175.510 -0.086 0.000 0.296 176 N CA 3.565 56.538 53.050 -0.128 0.000 0.854 176 N CB -1.174 37.268 38.487 -0.075 0.000 0.580 176 N HN 0.414 nan 8.380 nan 0.000 1.405 177 A N -2.194 120.588 122.820 -0.064 0.000 1.865 177 A HA -0.146 4.175 4.320 0.002 0.000 0.217 177 A C 2.408 179.978 177.584 -0.024 0.000 1.191 177 A CA 3.006 55.029 52.037 -0.022 0.000 0.623 177 A CB -1.203 17.802 19.000 0.007 0.000 0.826 177 A HN 0.628 nan 8.150 nan 0.000 0.444 178 T N -0.257 114.274 114.554 -0.039 0.000 2.976 178 T HA 0.132 4.482 4.350 0.002 0.000 0.257 178 T C 1.770 176.444 174.700 -0.043 0.000 1.051 178 T CA 1.035 63.115 62.100 -0.032 0.000 1.141 178 T CB -0.223 68.686 68.868 0.068 0.000 0.881 178 T HN 0.287 nan 8.240 nan 0.000 0.461 179 L N 0.401 121.596 121.223 -0.047 0.000 2.217 179 L HA 0.213 4.554 4.340 0.002 0.000 0.211 179 L C 1.952 178.944 176.870 0.202 0.000 1.107 179 L CA 0.792 55.675 54.840 0.072 0.000 0.783 179 L CB -0.131 41.874 42.059 -0.090 0.000 0.919 179 L HN 0.206 nan 8.230 nan 0.000 0.442 180 L N -0.553 120.743 121.223 0.122 0.000 2.628 180 L HA 0.146 4.487 4.340 0.002 0.000 0.229 180 L C 0.954 177.937 176.870 0.188 0.000 1.137 180 L CA -0.159 54.783 54.840 0.170 0.000 0.909 180 L CB 0.072 42.181 42.059 0.083 0.000 1.137 180 L HN 0.133 nan 8.230 nan 0.000 0.470 181 R N -0.103 120.508 120.500 0.185 0.000 2.784 181 R HA 0.105 4.446 4.340 0.002 0.000 0.266 181 R C 0.132 176.638 176.300 0.344 0.000 1.044 181 R CA 0.647 56.848 56.100 0.169 0.000 1.151 181 R CB 0.532 30.834 30.300 0.004 0.000 1.037 181 R HN 0.082 nan 8.270 nan 0.000 0.478 182 T N -1.087 113.635 114.554 0.281 0.000 3.135 182 T HA 0.209 4.560 4.350 0.002 0.000 0.357 182 T C -1.022 173.851 174.700 0.289 0.000 1.112 182 T CA -1.069 61.237 62.100 0.343 0.000 1.290 182 T CB 0.429 69.450 68.868 0.254 0.000 1.018 182 T HN 0.345 nan 8.240 nan 0.000 0.527 183 D N 2.578 123.172 120.400 0.325 0.000 2.312 183 D HA 0.319 4.960 4.640 0.002 0.000 0.252 183 D C 0.032 176.450 176.300 0.197 0.000 1.150 183 D CA -0.128 54.005 54.000 0.222 0.000 0.870 183 D CB 1.660 42.576 40.800 0.192 0.000 1.153 183 D HN 0.430 nan 8.370 nan 0.000 0.457 184 S N 2.728 118.506 115.700 0.129 0.000 2.586 184 S HA 0.359 4.830 4.470 0.002 0.000 0.274 184 S C -2.161 172.467 174.600 0.046 0.000 1.281 184 S CA -1.155 57.076 58.200 0.052 0.000 1.035 184 S CB 1.312 64.555 63.200 0.072 0.000 0.962 184 S HN 0.364 nan 8.310 nan 0.000 0.512 185 P HA 0.197 nan 4.420 nan 0.000 0.276 185 P C -1.155 176.180 177.300 0.058 0.000 1.230 185 P CA -0.515 62.597 63.100 0.020 0.000 0.776 185 P CB 0.423 31.978 31.700 -0.241 0.000 0.888 186 K N 2.244 122.722 120.400 0.130 0.000 2.268 186 K HA 0.579 4.900 4.320 0.002 0.000 0.276 186 K C 0.109 176.840 176.600 0.218 0.000 1.080 186 K CA -0.442 55.928 56.287 0.139 0.000 0.910 186 K CB 1.203 33.781 32.500 0.129 0.000 1.163 186 K HN 0.480 nan 8.250 nan 0.000 0.465 187 A N 3.894 126.822 122.820 0.181 0.000 2.320 187 A HA 0.759 5.080 4.320 0.002 0.000 0.334 187 A C -0.499 177.260 177.584 0.291 0.000 1.147 187 A CA -0.553 51.594 52.037 0.184 0.000 0.820 187 A CB 0.856 19.878 19.000 0.036 0.000 1.218 187 A HN 0.919 nan 8.150 nan 0.000 0.482 188 H N -1.446 117.729 119.070 0.175 0.000 3.003 188 H HA 0.635 5.192 4.556 0.002 0.000 0.327 188 H C -2.097 173.394 175.328 0.272 0.000 1.353 188 H CA -0.831 55.330 56.048 0.189 0.000 1.142 188 H CB 0.518 30.373 29.762 0.155 0.000 1.864 188 H HN 0.485 nan 8.280 nan 0.000 0.529 189 V N 1.470 121.578 119.914 0.323 0.000 2.715 189 V HA 0.594 4.715 4.120 0.002 0.000 0.310 189 V C 0.212 176.374 176.094 0.113 0.000 1.054 189 V CA -0.215 62.235 62.300 0.250 0.000 0.928 189 V CB 1.691 33.697 31.823 0.305 0.000 1.007 189 V HN 1.103 nan 8.190 nan 0.000 0.437 190 T N 0.028 114.566 114.554 -0.026 0.000 2.896 190 T HA 0.733 5.083 4.350 0.002 0.000 0.297 190 T C -1.133 173.295 174.700 -0.454 0.000 1.108 190 T CA -0.721 61.210 62.100 -0.283 0.000 1.004 190 T CB 2.019 70.928 68.868 0.068 0.000 1.159 190 T HN 0.887 nan 8.240 nan 0.000 0.499 191 H N 0.359 118.920 119.070 -0.849 0.000 2.771 191 H HA 0.610 5.167 4.556 0.002 0.000 0.361 191 H C -1.446 173.507 175.328 -0.624 0.000 1.108 191 H CA -0.690 54.913 56.048 -0.742 0.000 1.201 191 H CB 1.422 30.496 29.762 -1.147 0.000 1.681 191 H HN 0.778 nan 8.280 nan 0.000 0.534 192 H N 4.151 122.852 119.070 -0.614 0.000 2.894 192 H HA 0.270 4.827 4.556 0.002 0.000 0.367 192 H C -2.751 172.323 175.328 -0.424 0.000 1.144 192 H CA -1.793 53.908 56.048 -0.578 0.000 1.180 192 H CB 2.536 32.134 29.762 -0.272 0.000 1.758 192 H HN 0.546 nan 8.280 nan 0.000 0.541 193 P HA 0.166 nan 4.420 nan 0.000 0.276 193 P C 0.536 177.836 177.300 0.000 0.000 1.230 193 P CA -0.219 62.871 63.100 -0.015 0.000 0.776 193 P CB 1.893 33.587 31.700 -0.010 0.000 0.888 194 R N 2.128 122.635 120.500 0.012 0.000 2.072 194 R HA 0.111 4.452 4.340 0.002 0.000 0.214 194 R C 0.741 177.037 176.300 -0.006 0.000 1.168 194 R CA 1.064 57.160 56.100 -0.008 0.000 1.020 194 R CB 0.207 30.496 30.300 -0.018 0.000 0.914 194 R HN 0.734 nan 8.270 nan 0.000 0.449 195 S N -0.997 114.704 115.700 0.001 0.000 2.873 195 S HA 0.285 4.756 4.470 0.002 0.000 0.303 195 S C -1.405 173.200 174.600 0.008 0.000 1.222 195 S CA -0.963 57.238 58.200 0.002 0.000 0.923 195 S CB 1.111 64.309 63.200 -0.003 0.000 1.286 195 S HN 0.092 nan 8.310 nan 0.000 0.571 196 K N 1.412 121.816 120.400 0.006 0.000 2.315 196 K HA 0.415 4.736 4.320 0.002 0.000 0.281 196 K C 0.929 177.535 176.600 0.009 0.000 1.086 196 K CA 0.904 57.197 56.287 0.009 0.000 1.042 196 K CB -0.452 32.053 32.500 0.007 0.000 0.949 196 K HN 1.218 nan 8.250 nan 0.000 0.450 197 G N 2.481 111.289 108.800 0.014 0.000 2.160 197 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 197 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 197 G C -0.429 174.474 174.900 0.005 0.000 1.022 197 G CA -0.011 45.097 45.100 0.013 0.000 0.741 197 G HN 0.543 nan 8.290 nan 0.000 0.508 198 E N -1.676 118.526 120.200 0.004 0.000 2.312 198 E HA 0.819 5.170 4.350 0.002 0.000 0.267 198 E C -0.494 176.105 176.600 -0.003 0.000 0.894 198 E CA -0.688 55.704 56.400 -0.014 0.000 0.773 198 E CB 2.951 32.639 29.700 -0.020 0.000 1.241 198 E HN 0.408 nan 8.360 nan 0.000 0.432 199 V N 1.078 120.968 119.914 -0.041 0.000 2.891 199 V HA 0.466 4.587 4.120 0.002 0.000 0.304 199 V C -1.094 174.938 176.094 -0.104 0.000 1.171 199 V CA -0.883 61.414 62.300 -0.005 0.000 0.943 199 V CB 2.386 34.171 31.823 -0.063 0.000 1.037 199 V HN 0.857 nan 8.190 nan 0.000 0.427 200 T N 3.372 117.908 114.554 -0.031 0.000 2.756 200 T HA 0.759 5.110 4.350 0.002 0.000 0.290 200 T C -0.744 173.876 174.700 -0.134 0.000 0.985 200 T CA -0.477 61.549 62.100 -0.124 0.000 0.955 200 T CB 0.704 69.523 68.868 -0.081 0.000 0.930 200 T HN 0.373 nan 8.240 nan 0.000 0.451 201 L N 3.751 124.759 121.223 -0.358 0.000 2.265 201 L HA 0.550 4.891 4.340 0.002 0.000 0.289 201 L C 0.554 177.308 176.870 -0.194 0.000 1.033 201 L CA -0.854 53.761 54.840 -0.376 0.000 0.814 201 L CB 1.357 42.986 42.059 -0.717 0.000 1.203 201 L HN 0.611 nan 8.230 nan 0.000 0.423 202 R N 2.885 123.401 120.500 0.028 0.000 2.338 202 R HA 0.459 4.800 4.340 0.002 0.000 0.317 202 R C -1.153 175.271 176.300 0.206 0.000 0.968 202 R CA -0.422 55.733 56.100 0.092 0.000 0.849 202 R CB 1.527 31.734 30.300 -0.154 0.000 1.128 202 R HN 0.677 nan 8.270 nan 0.000 0.448 203 c N 5.930 124.655 118.600 0.208 0.000 2.341 203 c HA 0.591 5.162 4.570 0.002 0.000 0.338 203 c C -1.010 172.931 174.090 -0.249 0.000 1.257 203 c CA -0.600 55.705 56.329 -0.041 0.000 1.883 203 c CB -0.179 42.118 42.510 -0.355 0.000 2.334 203 c HN 0.915 nan 8.230 nan 0.000 0.524 204 W N 3.224 124.435 121.300 -0.149 0.000 2.647 204 W HA 0.664 5.325 4.660 0.002 0.000 0.353 204 W C -0.228 176.224 176.519 -0.112 0.000 1.080 204 W CA -0.483 56.766 57.345 -0.159 0.000 1.208 204 W CB 1.691 30.823 29.460 -0.546 0.000 1.396 204 W HN 0.876 nan 8.180 nan 0.000 0.573 205 A N 2.973 125.988 122.820 0.325 0.000 2.611 205 A HA 0.663 4.984 4.320 0.002 0.000 0.282 205 A C -1.881 175.967 177.584 0.440 0.000 1.114 205 A CA -0.442 51.719 52.037 0.206 0.000 0.800 205 A CB 0.094 19.054 19.000 -0.067 0.000 1.325 205 A HN 0.468 nan 8.150 nan 0.000 0.411 206 L N 0.879 122.347 121.223 0.409 0.000 2.334 206 L HA 0.823 5.164 4.340 0.002 0.000 0.273 206 L C 1.207 178.293 176.870 0.361 0.000 1.013 206 L CA 0.832 55.915 54.840 0.405 0.000 0.816 206 L CB 1.730 43.966 42.059 0.296 0.000 1.278 206 L HN 1.449 nan 8.230 nan 0.000 0.431 207 G N 1.820 110.779 108.800 0.264 0.000 2.314 207 G HA2 -0.270 3.691 3.960 0.002 0.000 0.292 207 G HA3 -0.270 3.691 3.960 0.002 0.000 0.292 207 G C -0.357 174.672 174.900 0.214 0.000 1.059 207 G CA 0.645 45.840 45.100 0.158 0.000 0.982 207 G HN 0.622 nan 8.290 nan 0.000 0.505 208 F N -1.541 118.478 119.950 0.114 0.000 2.575 208 F HA 0.915 5.443 4.527 0.002 0.000 0.330 208 F C -0.500 175.479 175.800 0.297 0.000 1.056 208 F CA -2.977 55.071 58.000 0.081 0.000 0.964 208 F CB 1.580 40.492 39.000 -0.147 0.000 1.258 208 F HN 0.301 nan 8.300 nan 0.000 0.484 209 Y N 2.113 122.589 120.300 0.293 0.000 2.474 209 Y HA 0.489 5.040 4.550 0.002 0.000 0.326 209 Y C -3.064 173.138 175.900 0.504 0.000 1.160 209 Y CA -1.998 56.316 58.100 0.357 0.000 1.056 209 Y CB 2.241 40.817 38.460 0.194 0.000 1.330 209 Y HN 0.576 nan 8.280 nan 0.000 0.447 210 P HA 0.258 nan 4.420 nan 0.000 0.279 210 P C -0.044 177.313 177.300 0.095 0.000 1.282 210 P CA 0.355 63.190 63.100 -0.442 0.000 0.788 210 P CB 1.077 32.503 31.700 -0.456 0.000 1.139 211 A N -0.591 122.111 122.820 -0.198 0.000 2.019 211 A HA -0.129 4.192 4.320 0.002 0.000 0.219 211 A C 0.987 178.530 177.584 -0.069 0.000 1.164 211 A CA 1.260 52.963 52.037 -0.556 0.000 0.644 211 A CB -1.395 16.878 19.000 -1.211 0.000 0.805 211 A HN 0.589 nan 8.150 nan 0.000 0.449 212 D N -0.483 119.901 120.400 -0.027 0.000 2.417 212 D HA 0.433 5.074 4.640 0.002 0.000 0.250 212 D C -0.486 175.872 176.300 0.096 0.000 1.166 212 D CA 0.480 54.471 54.000 -0.014 0.000 0.881 212 D CB 0.204 40.948 40.800 -0.092 0.000 1.164 212 D HN 0.299 nan 8.370 nan 0.000 0.467 213 I N 1.741 122.362 120.570 0.085 0.000 2.882 213 I HA 0.284 4.455 4.170 0.002 0.000 0.298 213 I C -1.444 174.686 176.117 0.021 0.000 1.462 213 I CA -0.392 60.952 61.300 0.074 0.000 1.000 213 I CB 2.205 40.190 38.000 -0.024 0.000 1.340 213 I HN 0.258 nan 8.210 nan 0.000 0.462 214 T N 6.527 121.108 114.554 0.045 0.000 2.906 214 T HA 0.508 4.859 4.350 0.002 0.000 0.302 214 T C -0.674 174.062 174.700 0.061 0.000 1.002 214 T CA -0.389 61.753 62.100 0.069 0.000 0.988 214 T CB 0.870 69.809 68.868 0.119 0.000 0.972 214 T HN 0.256 nan 8.240 nan 0.000 0.447 215 L N 2.686 123.893 121.223 -0.027 0.000 2.307 215 L HA 0.789 5.130 4.340 0.002 0.000 0.282 215 L C 0.485 177.323 176.870 -0.052 0.000 1.051 215 L CA -0.608 54.174 54.840 -0.096 0.000 0.804 215 L CB 1.612 43.588 42.059 -0.139 0.000 1.197 215 L HN 0.559 nan 8.230 nan 0.000 0.431 216 T N 1.181 115.676 114.554 -0.098 0.000 2.993 216 T HA 0.416 4.767 4.350 0.002 0.000 0.312 216 T C -1.426 173.221 174.700 -0.088 0.000 1.115 216 T CA -0.414 61.679 62.100 -0.011 0.000 1.027 216 T CB 0.759 69.679 68.868 0.086 0.000 1.116 216 T HN 0.399 nan 8.240 nan 0.000 0.464 217 W N 3.146 124.470 121.300 0.040 0.000 2.303 217 W HA 0.597 5.258 4.660 0.002 0.000 0.334 217 W C 0.376 176.943 176.519 0.080 0.000 1.197 217 W CA -0.181 57.204 57.345 0.067 0.000 1.262 217 W CB 0.943 30.455 29.460 0.086 0.000 1.153 217 W HN 0.701 nan 8.180 nan 0.000 0.596 218 Q N 2.046 122.083 119.800 0.396 0.000 2.340 218 Q HA 0.611 4.952 4.340 0.002 0.000 0.276 218 Q C -1.921 174.188 176.000 0.183 0.000 1.048 218 Q CA -1.170 54.768 55.803 0.225 0.000 0.832 218 Q CB 2.171 30.983 28.738 0.124 0.000 1.373 218 Q HN 0.644 nan 8.270 nan 0.000 0.409 219 L N 3.043 124.296 121.223 0.051 0.000 2.276 219 L HA 0.449 4.790 4.340 0.002 0.000 0.286 219 L C -0.720 176.093 176.870 -0.095 0.000 1.024 219 L CA -0.255 54.500 54.840 -0.142 0.000 0.826 219 L CB 0.579 42.497 42.059 -0.235 0.000 1.211 219 L HN 0.800 nan 8.230 nan 0.000 0.422 220 N N 4.270 122.913 118.700 -0.096 0.000 2.740 220 N HA -0.213 4.528 4.740 0.002 0.000 0.248 220 N C 0.840 176.340 175.510 -0.016 0.000 1.062 220 N CA 1.178 54.197 53.050 -0.053 0.000 0.704 220 N CB -1.247 37.201 38.487 -0.065 0.000 0.968 220 N HN 1.177 nan 8.380 nan 0.000 0.547 221 G N -1.020 107.783 108.800 0.005 0.000 2.299 221 G HA2 -0.362 3.599 3.960 0.002 0.000 0.237 221 G HA3 -0.362 3.599 3.960 0.002 0.000 0.237 221 G C -0.080 174.836 174.900 0.028 0.000 1.027 221 G CA 0.625 45.736 45.100 0.018 0.000 0.619 221 G HN 0.603 nan 8.290 nan 0.000 0.513 222 E N 1.504 121.717 120.200 0.022 0.000 2.259 222 E HA 0.513 4.864 4.350 0.002 0.000 0.281 222 E C 0.494 177.127 176.600 0.054 0.000 1.037 222 E CA -0.436 55.982 56.400 0.030 0.000 0.854 222 E CB 0.490 30.199 29.700 0.015 0.000 1.051 222 E HN 0.384 nan 8.360 nan 0.000 0.409 223 E N 3.376 123.614 120.200 0.064 0.000 2.452 223 E HA 0.029 4.380 4.350 0.002 0.000 0.261 223 E C -1.095 175.562 176.600 0.095 0.000 0.987 223 E CA -0.066 56.386 56.400 0.087 0.000 0.926 223 E CB 0.448 30.195 29.700 0.078 0.000 0.934 223 E HN 0.331 nan 8.360 nan 0.000 0.452 224 L N 4.923 126.228 121.223 0.137 0.000 2.388 224 L HA 0.201 4.542 4.340 0.002 0.000 0.267 224 L C 0.296 177.258 176.870 0.153 0.000 0.995 224 L CA 0.067 54.996 54.840 0.147 0.000 0.864 224 L CB 1.499 43.678 42.059 0.201 0.000 1.216 224 L HN 0.616 nan 8.230 nan 0.000 0.430 225 T N 1.523 116.139 114.554 0.104 0.000 3.014 225 T HA 0.181 4.532 4.350 0.002 0.000 0.250 225 T C 0.639 175.379 174.700 0.066 0.000 1.060 225 T CA 0.189 62.341 62.100 0.087 0.000 1.040 225 T CB 0.049 68.953 68.868 0.059 0.000 0.971 225 T HN 0.544 nan 8.240 nan 0.000 0.497 226 Q N 2.091 121.927 119.800 0.060 0.000 2.274 226 Q HA 0.051 4.392 4.340 0.002 0.000 0.280 226 Q C -0.055 175.966 176.000 0.034 0.000 1.047 226 Q CA 0.406 56.234 55.803 0.042 0.000 0.907 226 Q CB 0.505 29.267 28.738 0.040 0.000 1.171 226 Q HN 0.399 nan 8.270 nan 0.000 0.381 227 D N 1.346 121.758 120.400 0.021 0.000 2.911 227 D HA -0.215 4.426 4.640 0.002 0.000 0.227 227 D C -0.284 176.019 176.300 0.005 0.000 1.164 227 D CA 0.910 54.914 54.000 0.007 0.000 0.782 227 D CB -0.563 40.235 40.800 -0.003 0.000 1.094 227 D HN 0.566 nan 8.370 nan 0.000 0.425 228 M N 1.118 120.734 119.600 0.026 0.000 2.077 228 M HA 0.204 4.685 4.480 0.002 0.000 0.348 228 M C -0.026 176.297 176.300 0.039 0.000 1.252 228 M CA -0.432 54.896 55.300 0.047 0.000 1.096 228 M CB 0.845 33.506 32.600 0.102 0.000 1.568 228 M HN -0.183 nan 8.290 nan 0.000 0.456 229 E N 4.159 124.388 120.200 0.049 0.000 2.257 229 E HA 0.327 4.678 4.350 0.002 0.000 0.278 229 E C -1.802 174.786 176.600 -0.019 0.000 1.049 229 E CA -0.087 56.338 56.400 0.042 0.000 0.876 229 E CB 0.701 30.472 29.700 0.119 0.000 1.035 229 E HN 0.620 nan 8.360 nan 0.000 0.419 230 L N 5.928 127.056 121.223 -0.159 0.000 2.404 230 L HA 0.431 4.772 4.340 0.002 0.000 0.272 230 L C -1.284 175.303 176.870 -0.472 0.000 0.980 230 L CA -0.880 53.772 54.840 -0.314 0.000 0.836 230 L CB 1.700 43.662 42.059 -0.162 0.000 1.238 230 L HN 0.432 nan 8.230 nan 0.000 0.408 231 V N 5.270 124.649 119.914 -0.891 0.000 2.834 231 V HA 0.385 4.506 4.120 0.002 0.000 0.301 231 V C 0.146 175.973 176.094 -0.445 0.000 1.066 231 V CA -0.469 61.382 62.300 -0.747 0.000 1.052 231 V CB 1.340 32.458 31.823 -1.175 0.000 1.021 231 V HN 0.917 nan 8.190 nan 0.000 0.480 232 E N 3.800 123.843 120.200 -0.260 0.000 2.390 232 E HA 0.102 4.453 4.350 0.002 0.000 0.261 232 E C -0.337 176.197 176.600 -0.110 0.000 1.076 232 E CA -0.367 55.939 56.400 -0.156 0.000 0.905 232 E CB 0.576 30.214 29.700 -0.104 0.000 0.984 232 E HN 0.631 nan 8.360 nan 0.000 0.427 233 T N 3.611 118.124 114.554 -0.068 0.000 2.867 233 T HA 0.159 4.510 4.350 0.002 0.000 0.297 233 T C 0.363 175.089 174.700 0.043 0.000 0.989 233 T CA -0.025 62.073 62.100 -0.002 0.000 1.159 233 T CB -0.057 68.773 68.868 -0.064 0.000 0.928 233 T HN 0.434 nan 8.240 nan 0.000 0.538 234 R N 3.070 123.663 120.500 0.156 0.000 2.686 234 R HA 0.563 4.904 4.340 0.002 0.000 0.286 234 R C -3.294 173.195 176.300 0.314 0.000 0.969 234 R CA -2.502 53.719 56.100 0.201 0.000 0.898 234 R CB 1.524 31.916 30.300 0.154 0.000 1.183 234 R HN 0.266 nan 8.270 nan 0.000 0.456 235 P HA 0.111 nan 4.420 nan 0.000 0.280 235 P C -0.087 177.206 177.300 -0.011 0.000 1.244 235 P CA -0.271 62.851 63.100 0.038 0.000 0.784 235 P CB 1.671 33.364 31.700 -0.012 0.000 0.913 236 A N 2.732 125.500 122.820 -0.088 0.000 2.238 236 A HA 0.361 4.682 4.320 0.002 0.000 0.208 236 A C 1.652 179.208 177.584 -0.046 0.000 1.177 236 A CA 1.065 53.084 52.037 -0.030 0.000 0.804 236 A CB -1.162 17.823 19.000 -0.025 0.000 0.823 236 A HN 0.699 nan 8.150 nan 0.000 0.482 237 G N 0.566 109.317 108.800 -0.081 0.000 2.284 237 G HA2 -0.338 3.623 3.960 0.002 0.000 0.230 237 G HA3 -0.338 3.623 3.960 0.002 0.000 0.230 237 G C 0.682 175.539 174.900 -0.072 0.000 1.021 237 G CA 0.792 45.856 45.100 -0.060 0.000 0.619 237 G HN 0.754 nan 8.290 nan 0.000 0.510 238 D N 0.816 121.165 120.400 -0.085 0.000 2.349 238 D HA 0.391 5.032 4.640 0.002 0.000 0.224 238 D C 1.870 178.103 176.300 -0.112 0.000 1.029 238 D CA 1.266 55.218 54.000 -0.080 0.000 0.879 238 D CB -0.383 40.379 40.800 -0.063 0.000 0.906 238 D HN 1.769 nan 8.370 nan 0.000 0.528 239 G N -0.181 108.517 108.800 -0.169 0.000 2.253 239 G HA2 -0.232 3.729 3.960 0.002 0.000 0.209 239 G HA3 -0.232 3.729 3.960 0.002 0.000 0.209 239 G C 0.564 175.263 174.900 -0.336 0.000 0.997 239 G CA 0.259 45.233 45.100 -0.210 0.000 0.640 239 G HN 0.757 nan 8.290 nan 0.000 0.496 240 T N -1.063 113.303 114.554 -0.314 0.000 2.810 240 T HA 0.759 5.110 4.350 0.002 0.000 0.277 240 T C 0.023 174.341 174.700 -0.638 0.000 0.973 240 T CA -0.486 61.417 62.100 -0.328 0.000 0.949 240 T CB 1.738 70.531 68.868 -0.124 0.000 1.075 240 T HN 0.364 nan 8.240 nan 0.000 0.537 241 F N -0.381 119.332 119.950 -0.396 0.000 2.598 241 F HA 0.576 5.104 4.527 0.002 0.000 0.327 241 F C 0.545 176.061 175.800 -0.473 0.000 1.057 241 F CA -1.093 56.599 58.000 -0.513 0.000 0.957 241 F CB 2.387 40.943 39.000 -0.739 0.000 1.278 241 F HN 0.526 nan 8.300 nan 0.000 0.484 242 Q N 1.149 121.046 119.800 0.162 0.000 2.433 242 Q HA 0.637 4.978 4.340 0.002 0.000 0.279 242 Q C -1.388 174.891 176.000 0.466 0.000 1.105 242 Q CA -1.294 54.761 55.803 0.419 0.000 0.815 242 Q CB 3.643 32.615 28.738 0.389 0.000 1.403 242 Q HN 0.521 nan 8.270 nan 0.000 0.435 243 K N 1.285 121.981 120.400 0.492 0.000 2.587 243 K HA 0.457 4.778 4.320 0.002 0.000 0.276 243 K C -2.074 174.598 176.600 0.119 0.000 0.956 243 K CA -0.614 55.798 56.287 0.208 0.000 0.857 243 K CB 1.786 34.388 32.500 0.170 0.000 1.431 243 K HN 0.736 nan 8.250 nan 0.000 0.420 244 W N 1.295 122.469 121.300 -0.210 0.000 3.107 244 W HA 0.816 5.477 4.660 0.002 0.000 0.331 244 W C -1.854 174.486 176.519 -0.299 0.000 1.204 244 W CA -0.990 56.058 57.345 -0.495 0.000 1.184 244 W CB 1.194 29.890 29.460 -1.273 0.000 1.421 244 W HN 0.682 nan 8.180 nan 0.000 0.544 245 A N 2.155 125.050 122.820 0.125 0.000 2.413 245 A HA 0.866 5.187 4.320 0.002 0.000 0.307 245 A C -0.730 177.151 177.584 0.495 0.000 1.087 245 A CA -0.499 51.671 52.037 0.221 0.000 0.750 245 A CB 1.767 20.846 19.000 0.131 0.000 1.296 245 A HN 1.087 nan 8.150 nan 0.000 0.423 246 S N -0.319 115.636 115.700 0.424 0.000 2.550 246 S HA 0.754 5.225 4.470 0.002 0.000 0.270 246 S C -1.333 173.244 174.600 -0.039 0.000 1.145 246 S CA -0.539 57.788 58.200 0.212 0.000 0.852 246 S CB 1.246 64.526 63.200 0.133 0.000 1.119 246 S HN 2.031 nan 8.310 nan 0.000 0.465 247 V N 1.652 121.336 119.914 -0.383 0.000 3.007 247 V HA 0.694 4.815 4.120 0.002 0.000 0.311 247 V C -1.057 174.796 176.094 -0.402 0.000 1.120 247 V CA -0.733 61.337 62.300 -0.382 0.000 0.980 247 V CB 2.188 33.698 31.823 -0.521 0.000 1.033 247 V HN 1.011 nan 8.190 nan 0.000 0.429 248 V N 6.237 125.994 119.914 -0.261 0.000 2.488 248 V HA 0.441 4.562 4.120 0.002 0.000 0.277 248 V C -0.011 175.901 176.094 -0.304 0.000 1.046 248 V CA -0.015 62.148 62.300 -0.228 0.000 0.986 248 V CB 1.161 32.913 31.823 -0.118 0.000 0.989 248 V HN 0.622 nan 8.190 nan 0.000 0.475 249 V N 7.298 126.997 119.914 -0.358 0.000 2.823 249 V HA 0.483 4.604 4.120 0.002 0.000 0.312 249 V C -2.402 173.584 176.094 -0.181 0.000 1.072 249 V CA -2.048 59.990 62.300 -0.436 0.000 0.937 249 V CB 2.506 33.837 31.823 -0.819 0.000 1.013 249 V HN 0.708 nan 8.190 nan 0.000 0.430 250 P HA 0.279 nan 4.420 nan 0.000 0.274 250 P C -0.711 176.583 177.300 -0.010 0.000 1.231 250 P CA -0.509 62.586 63.100 -0.007 0.000 0.790 250 P CB 0.479 32.204 31.700 0.042 0.000 0.951 251 L N 1.672 122.895 121.223 0.001 0.000 2.485 251 L HA 0.273 4.614 4.340 0.002 0.000 0.275 251 L C 1.841 178.725 176.870 0.023 0.000 1.207 251 L CA 2.149 56.994 54.840 0.009 0.000 0.855 251 L CB -1.113 40.962 42.059 0.027 0.000 1.114 251 L HN 0.858 nan 8.230 nan 0.000 0.485 252 G N 2.028 110.843 108.800 0.025 0.000 2.420 252 G HA2 -0.282 3.679 3.960 0.002 0.000 0.221 252 G HA3 -0.282 3.679 3.960 0.002 0.000 0.221 252 G C 0.742 175.673 174.900 0.051 0.000 1.117 252 G CA 0.040 45.162 45.100 0.036 0.000 0.657 252 G HN 0.505 nan 8.290 nan 0.000 0.512 253 K N 1.203 121.647 120.400 0.073 0.000 3.141 253 K HA 0.389 4.710 4.320 0.002 0.000 0.248 253 K C 0.790 177.516 176.600 0.209 0.000 1.282 253 K CA -0.071 56.283 56.287 0.110 0.000 1.251 253 K CB 0.591 33.152 32.500 0.102 0.000 1.533 253 K HN 0.376 nan 8.250 nan 0.000 0.409 254 E N 0.752 121.045 120.200 0.155 0.000 2.230 254 E HA -0.121 4.230 4.350 0.002 0.000 0.192 254 E C 1.818 178.576 176.600 0.263 0.000 0.987 254 E CA 0.623 57.140 56.400 0.194 0.000 0.841 254 E CB 0.185 29.937 29.700 0.087 0.000 0.783 254 E HN 0.296 nan 8.360 nan 0.000 0.481 255 Q N 0.691 120.595 119.800 0.173 0.000 2.124 255 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 255 Q C 1.019 177.093 176.000 0.124 0.000 0.977 255 Q CA 1.280 57.166 55.803 0.139 0.000 0.850 255 Q CB 0.003 28.788 28.738 0.078 0.000 0.901 255 Q HN 0.208 nan 8.270 nan 0.000 0.429 256 N N -0.678 118.063 118.700 0.069 0.000 2.381 256 N HA -0.085 4.656 4.740 0.002 0.000 0.182 256 N C -0.441 175.004 175.510 -0.109 0.000 1.025 256 N CA 0.717 53.726 53.050 -0.068 0.000 0.888 256 N CB -0.080 38.287 38.487 -0.199 0.000 0.965 256 N HN 0.222 nan 8.380 nan 0.000 0.438 257 Y N -0.488 119.879 120.300 0.112 0.000 2.304 257 Y HA 0.395 4.946 4.550 0.002 0.000 0.328 257 Y C 0.994 177.102 175.900 0.346 0.000 1.123 257 Y CA -0.146 58.078 58.100 0.205 0.000 1.218 257 Y CB 1.316 39.825 38.460 0.081 0.000 1.207 257 Y HN -0.264 nan 8.280 nan 0.000 0.495 258 T N 2.010 116.891 114.554 0.545 0.000 2.868 258 T HA 0.472 4.823 4.350 0.002 0.000 0.306 258 T C -1.662 173.074 174.700 0.061 0.000 1.224 258 T CA -0.615 61.679 62.100 0.322 0.000 1.012 258 T CB 0.927 69.878 68.868 0.138 0.000 1.221 258 T HN 0.826 nan 8.240 nan 0.000 0.499 259 c N 3.719 122.092 118.600 -0.378 0.000 2.417 259 c HA 0.885 5.456 4.570 0.002 0.000 0.324 259 c C -0.296 173.540 174.090 -0.424 0.000 1.240 259 c CA -0.585 55.287 56.329 -0.762 0.000 1.632 259 c CB 0.514 42.205 42.510 -1.365 0.000 2.241 259 c HN 1.074 nan 8.230 nan 0.000 0.499 260 R N 3.906 124.170 120.500 -0.394 0.000 2.670 260 R HA 0.830 5.171 4.340 0.002 0.000 0.289 260 R C -1.797 174.227 176.300 -0.461 0.000 0.965 260 R CA -0.424 55.437 56.100 -0.399 0.000 0.899 260 R CB 1.760 31.816 30.300 -0.407 0.000 1.173 260 R HN 0.648 nan 8.270 nan 0.000 0.456 261 V N 4.603 124.231 119.914 -0.477 0.000 2.487 261 V HA 0.402 4.523 4.120 0.002 0.000 0.298 261 V C -1.285 174.561 176.094 -0.414 0.000 1.028 261 V CA -0.736 61.338 62.300 -0.376 0.000 0.860 261 V CB 1.540 33.210 31.823 -0.255 0.000 0.991 261 V HN 0.688 nan 8.190 nan 0.000 0.427 262 Y N 3.847 124.105 120.300 -0.070 0.000 2.331 262 Y HA 0.651 5.202 4.550 0.002 0.000 0.338 262 Y C 0.220 176.127 175.900 0.010 0.000 0.976 262 Y CA -0.301 57.779 58.100 -0.034 0.000 1.137 262 Y CB 1.161 39.593 38.460 -0.047 0.000 1.172 262 Y HN 0.639 nan 8.280 nan 0.000 0.478 263 H N 2.662 121.766 119.070 0.055 0.000 2.996 263 H HA 0.128 4.685 4.556 0.002 0.000 0.368 263 H C 0.108 175.465 175.328 0.048 0.000 1.185 263 H CA -0.519 55.542 56.048 0.022 0.000 1.160 263 H CB 2.245 31.985 29.762 -0.036 0.000 1.820 263 H HN 0.918 nan 8.280 nan 0.000 0.547 264 E N 1.523 121.561 120.200 -0.270 0.000 2.358 264 E HA -0.012 4.339 4.350 0.002 0.000 0.195 264 E C 1.322 177.970 176.600 0.079 0.000 1.010 264 E CA 0.820 57.168 56.400 -0.088 0.000 0.856 264 E CB 0.103 29.708 29.700 -0.158 0.000 0.795 264 E HN 0.664 nan 8.360 nan 0.000 0.504 265 G N 1.673 110.647 108.800 0.290 0.000 2.464 265 G HA2 -0.007 3.954 3.960 0.002 0.000 0.217 265 G HA3 -0.007 3.954 3.960 0.002 0.000 0.217 265 G C 0.833 175.848 174.900 0.192 0.000 1.138 265 G CA -0.145 45.126 45.100 0.285 0.000 0.793 265 G HN 0.076 nan 8.290 nan 0.000 0.539 266 L N 1.074 122.411 121.223 0.190 0.000 2.453 266 L HA 0.154 4.495 4.340 0.002 0.000 0.272 266 L C -0.889 176.030 176.870 0.081 0.000 1.182 266 L CA -1.350 53.557 54.840 0.111 0.000 0.858 266 L CB 1.254 43.367 42.059 0.090 0.000 1.120 266 L HN 0.011 nan 8.230 nan 0.000 0.474 267 P HA -0.127 nan 4.420 nan 0.000 0.215 267 P C -0.609 176.716 177.300 0.041 0.000 1.153 267 P CA 1.121 64.248 63.100 0.046 0.000 0.853 267 P CB 0.235 31.957 31.700 0.036 0.000 0.788 268 E N -2.625 117.597 120.200 0.037 0.000 2.413 268 E HA 0.516 4.867 4.350 0.002 0.000 0.277 268 E C -3.081 173.530 176.600 0.019 0.000 0.958 268 E CA -2.755 53.665 56.400 0.033 0.000 0.779 268 E CB 0.489 30.202 29.700 0.023 0.000 1.278 268 E HN -0.260 nan 8.360 nan 0.000 0.456 269 P HA 0.049 nan 4.420 nan 0.000 0.266 269 P C -0.782 176.458 177.300 -0.100 0.000 1.195 269 P CA 0.090 63.149 63.100 -0.068 0.000 0.768 269 P CB 0.373 32.015 31.700 -0.098 0.000 0.838 270 L N 2.338 123.477 121.223 -0.141 0.000 2.357 270 L HA 0.490 4.831 4.340 0.002 0.000 0.273 270 L C 0.446 177.223 176.870 -0.156 0.000 1.080 270 L CA -0.143 54.629 54.840 -0.113 0.000 0.803 270 L CB 1.067 43.072 42.059 -0.090 0.000 1.174 270 L HN 0.307 nan 8.230 nan 0.000 0.443 271 T N 3.556 118.048 114.554 -0.103 0.000 2.881 271 T HA 0.674 5.025 4.350 0.002 0.000 0.290 271 T C -0.400 174.266 174.700 -0.057 0.000 1.000 271 T CA -0.498 61.541 62.100 -0.103 0.000 0.978 271 T CB 1.610 70.435 68.868 -0.072 0.000 0.997 271 T HN 0.289 nan 8.240 nan 0.000 0.443 272 L N 2.730 123.914 121.223 -0.066 0.000 2.283 272 L HA 0.848 5.189 4.340 0.002 0.000 0.259 272 L C -0.072 176.834 176.870 0.061 0.000 1.027 272 L CA -1.391 53.447 54.840 -0.002 0.000 0.828 272 L CB 2.122 44.173 42.059 -0.013 0.000 1.380 272 L HN 0.640 nan 8.230 nan 0.000 0.425 273 R N -0.116 120.472 120.500 0.147 0.000 2.741 273 R HA 0.575 4.916 4.340 0.002 0.000 0.274 273 R C -2.465 174.047 176.300 0.352 0.000 1.029 273 R CA -0.975 55.268 56.100 0.237 0.000 0.880 273 R CB 1.985 32.385 30.300 0.166 0.000 1.264 273 R HN 0.687 nan 8.270 nan 0.000 0.465 274 W N 1.444 122.821 121.300 0.128 0.000 4.071 274 W HA 0.236 4.897 4.660 0.002 0.000 0.274 274 W C -1.522 175.047 176.519 0.083 0.000 1.278 274 W CA 0.434 57.847 57.345 0.113 0.000 1.258 274 W CB 0.944 30.495 29.460 0.152 0.000 1.236 274 W HN 1.160 nan 8.180 nan 0.000 0.530 275 E N 2.755 122.622 120.200 -0.556 0.000 9.128 275 E HA -0.227 4.124 4.350 0.002 0.000 0.466 275 E C -2.732 173.349 176.600 -0.865 0.000 1.362 275 E CA 0.063 56.060 56.400 -0.671 0.000 2.366 275 E CB -1.358 28.206 29.700 -0.228 0.000 1.025 275 E HN 0.173 nan 8.360 nan 0.000 0.333 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.906 63.100 -0.324 0.000 0.800 276 P CB 0.000 31.605 31.700 -0.158 0.000 0.726