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 3ist_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQAIGFIDSG VGGLTVVREV LKQLPHEQVY YLGDTARCPY GPRDKEEVAK DATA SEQUENCE FTWEXTNFLV DRGIKXLVIA CNTATAAALY DIREKLDIPV IGVIQPGSRA DATA SEQUENCE ALKATRNNKI GVLGTLGTVE SXAYPTALKG LNRRVEVDSL ACPKFVSVVE DATA SEQUENCE SGEYKSAIAK KVVAESLLPL KSTKIDTVIL GCTHYPLLKP IIENFXGDGV DATA SEQUENCE AVINSGEETA SEVSALLDYH NLLDATDEEI EHRFFTTGST QIFKDIAKDW DATA SEQUENCE LNXPDXTVEH IKLGK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.581 176.600 -0.032 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 2 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 3 Q N 1.978 121.746 119.800 -0.052 0.000 2.348 3 Q HA 0.701 5.037 4.340 -0.006 0.000 0.271 3 Q C -0.742 175.159 176.000 -0.166 0.000 1.067 3 Q CA -1.122 54.621 55.803 -0.100 0.000 0.839 3 Q CB 2.202 30.896 28.738 -0.072 0.000 1.354 3 Q HN 0.676 nan 8.270 nan 0.000 0.447 4 A N 1.841 124.458 122.820 -0.339 0.000 2.271 4 A HA 0.545 4.862 4.320 -0.006 0.000 0.288 4 A C -0.201 177.253 177.584 -0.215 0.000 1.094 4 A CA -0.543 51.242 52.037 -0.420 0.000 0.828 4 A CB 0.319 18.595 19.000 -1.207 0.000 1.091 4 A HN 0.692 nan 8.150 nan 0.000 0.493 5 I N 1.454 121.969 120.570 -0.092 0.000 2.371 5 I HA 0.360 4.526 4.170 -0.006 0.000 0.290 5 I C 1.064 177.139 176.117 -0.069 0.000 1.028 5 I CA 0.027 61.272 61.300 -0.091 0.000 1.345 5 I CB 1.108 39.091 38.000 -0.027 0.000 1.407 5 I HN 0.671 nan 8.210 nan 0.000 0.501 6 G N 5.938 114.641 108.800 -0.162 0.000 2.377 6 G HA2 0.617 4.573 3.960 -0.006 0.000 0.299 6 G HA3 0.617 4.573 3.960 -0.006 0.000 0.299 6 G C -1.057 173.679 174.900 -0.274 0.000 1.150 6 G CA -0.258 44.824 45.100 -0.031 0.000 0.847 6 G HN 0.415 nan 8.290 nan 0.000 0.501 7 F N 1.362 121.345 119.950 0.055 0.000 2.539 7 F HA 0.476 5.000 4.527 -0.005 0.000 0.318 7 F C 0.426 176.105 175.800 -0.202 0.000 1.135 7 F CA -0.947 57.046 58.000 -0.011 0.000 0.915 7 F CB 2.177 41.267 39.000 0.151 0.000 1.176 7 F HN 0.477 nan 8.300 nan 0.000 0.440 8 I N -0.316 120.228 120.570 -0.044 0.000 2.646 8 I HA 0.881 5.047 4.170 -0.006 0.000 0.299 8 I C -1.590 174.441 176.117 -0.144 0.000 1.036 8 I CA -0.551 60.660 61.300 -0.149 0.000 1.074 8 I CB 2.260 40.217 38.000 -0.072 0.000 1.258 8 I HN 0.460 nan 8.210 nan 0.000 0.430 9 D N 1.960 122.245 120.400 -0.192 0.000 2.622 9 D HA 0.259 4.895 4.640 -0.006 0.000 0.255 9 D C 0.375 176.561 176.300 -0.190 0.000 1.246 9 D CA -0.099 53.830 54.000 -0.119 0.000 0.795 9 D CB 2.338 43.144 40.800 0.009 0.000 1.369 9 D HN 0.629 nan 8.370 nan 0.000 0.425 10 S N -0.022 115.484 115.700 -0.324 0.000 2.515 10 S HA 0.402 4.869 4.470 -0.006 0.000 0.231 10 S C 1.082 175.610 174.600 -0.120 0.000 0.987 10 S CA 0.971 58.859 58.200 -0.519 0.000 0.936 10 S CB 0.171 62.857 63.200 -0.857 0.000 0.766 10 S HN 0.631 nan 8.310 nan 0.000 0.528 11 G N 0.732 109.563 108.800 0.051 0.000 2.795 11 G HA2 0.347 4.303 3.960 -0.006 0.000 0.127 11 G HA3 0.347 4.303 3.960 -0.006 0.000 0.127 11 G C 0.320 175.390 174.900 0.282 0.000 1.203 11 G CA 0.029 45.240 45.100 0.184 0.000 1.145 11 G HN 0.735 nan 8.290 nan 0.000 0.580 12 V N -0.654 119.326 119.914 0.111 0.000 3.644 12 V HA 0.418 4.535 4.120 -0.006 0.000 0.267 12 V C 2.327 178.356 176.094 -0.110 0.000 1.277 12 V CA 1.742 63.967 62.300 -0.124 0.000 1.096 12 V CB 0.010 31.541 31.823 -0.487 0.000 0.828 12 V HN 1.060 nan 8.190 nan 0.000 0.446 13 G N 1.744 110.393 108.800 -0.251 0.000 2.469 13 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.220 13 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.220 13 G C 1.485 176.397 174.900 0.020 0.000 1.136 13 G CA 0.987 45.896 45.100 -0.319 0.000 0.759 13 G HN 0.757 nan 8.290 nan 0.000 0.562 14 G N 0.553 109.472 108.800 0.199 0.000 2.509 14 G HA2 -0.038 3.919 3.960 -0.006 0.000 0.218 14 G HA3 -0.038 3.919 3.960 -0.006 0.000 0.218 14 G C 1.660 176.697 174.900 0.229 0.000 1.124 14 G CA 0.421 45.716 45.100 0.324 0.000 0.776 14 G HN 0.458 nan 8.290 nan 0.000 0.547 15 L N 1.269 122.490 121.223 -0.004 0.000 2.275 15 L HA -0.059 4.277 4.340 -0.006 0.000 0.215 15 L C 3.193 180.035 176.870 -0.047 0.000 1.119 15 L CA 1.460 56.182 54.840 -0.196 0.000 0.790 15 L CB -0.646 41.268 42.059 -0.242 0.000 0.919 15 L HN 0.373 nan 8.230 nan 0.000 0.443 16 T N -3.849 110.694 114.554 -0.019 0.000 2.962 16 T HA -0.067 4.279 4.350 -0.006 0.000 0.270 16 T C 1.720 176.390 174.700 -0.050 0.000 1.088 16 T CA 0.914 62.955 62.100 -0.097 0.000 1.127 16 T CB -0.384 68.373 68.868 -0.185 0.000 0.883 16 T HN 0.114 nan 8.240 nan 0.000 0.493 17 V N 1.233 121.152 119.914 0.007 0.000 2.407 17 V HA -0.066 4.051 4.120 -0.006 0.000 0.245 17 V C 2.921 179.005 176.094 -0.018 0.000 1.041 17 V CA 1.032 63.370 62.300 0.063 0.000 1.040 17 V CB -0.648 31.293 31.823 0.196 0.000 0.671 17 V HN 0.373 nan 8.190 nan 0.000 0.455 18 V N 0.402 120.189 119.914 -0.213 0.000 2.332 18 V HA -0.327 3.790 4.120 -0.006 0.000 0.248 18 V C 2.584 178.578 176.094 -0.167 0.000 1.055 18 V CA 2.536 64.604 62.300 -0.388 0.000 1.038 18 V CB -0.875 30.667 31.823 -0.467 0.000 0.651 18 V HN 0.505 nan 8.190 nan 0.000 0.450 19 R N -0.060 120.375 120.500 -0.108 0.000 2.105 19 R HA -0.195 4.142 4.340 -0.006 0.000 0.239 19 R C 2.256 178.532 176.300 -0.039 0.000 1.135 19 R CA 1.705 57.764 56.100 -0.069 0.000 0.967 19 R CB -0.110 30.148 30.300 -0.069 0.000 0.861 19 R HN 0.488 nan 8.270 nan 0.000 0.442 20 E N -0.132 120.054 120.200 -0.023 0.000 2.216 20 E HA -0.084 4.263 4.350 -0.006 0.000 0.192 20 E C 2.034 178.653 176.600 0.032 0.000 0.988 20 E CA 0.738 57.142 56.400 0.006 0.000 0.834 20 E CB -0.076 29.634 29.700 0.018 0.000 0.772 20 E HN 0.202 nan 8.360 nan 0.000 0.479 21 V N 1.482 121.427 119.914 0.052 0.000 2.358 21 V HA -0.214 3.902 4.120 -0.006 0.000 0.246 21 V C 2.444 178.572 176.094 0.057 0.000 1.047 21 V CA 1.207 63.566 62.300 0.098 0.000 1.035 21 V CB -0.521 31.436 31.823 0.223 0.000 0.658 21 V HN 0.197 nan 8.190 nan 0.000 0.452 22 L N -0.478 120.753 121.223 0.013 0.000 2.079 22 L HA -0.222 4.115 4.340 -0.006 0.000 0.210 22 L C 2.538 179.423 176.870 0.025 0.000 1.081 22 L CA 1.747 56.599 54.840 0.019 0.000 0.752 22 L CB -0.634 41.418 42.059 -0.013 0.000 0.896 22 L HN 0.305 nan 8.230 nan 0.000 0.433 23 K N -0.315 120.092 120.400 0.012 0.000 2.031 23 K HA -0.145 4.172 4.320 -0.006 0.000 0.205 23 K C 2.128 178.728 176.600 0.000 0.000 1.049 23 K CA 1.228 57.518 56.287 0.006 0.000 0.939 23 K CB -0.100 32.401 32.500 0.000 0.000 0.717 23 K HN 0.340 nan 8.250 nan 0.000 0.438 24 Q N -0.110 119.694 119.800 0.008 0.000 2.354 24 Q HA 0.094 4.431 4.340 -0.006 0.000 0.203 24 Q C 0.279 176.268 176.000 -0.019 0.000 0.933 24 Q CA 0.550 56.353 55.803 -0.000 0.000 0.901 24 Q CB 0.492 29.241 28.738 0.018 0.000 1.007 24 Q HN 0.198 nan 8.270 nan 0.000 0.495 25 L N 1.497 122.718 121.223 -0.005 0.000 2.678 25 L HA 0.227 4.564 4.340 -0.006 0.000 0.250 25 L C -1.887 174.981 176.870 -0.004 0.000 1.455 25 L CA -1.057 53.774 54.840 -0.015 0.000 0.823 25 L CB 1.226 43.314 42.059 0.048 0.000 1.107 25 L HN -0.058 nan 8.230 nan 0.000 0.514 26 P HA -0.153 nan 4.420 nan 0.000 0.225 26 P C 0.879 178.260 177.300 0.134 0.000 1.148 26 P CA 1.350 64.462 63.100 0.021 0.000 0.779 26 P CB 0.043 31.736 31.700 -0.011 0.000 0.780 27 H N -1.242 117.871 119.070 0.072 0.000 2.551 27 H HA 0.123 4.675 4.556 -0.007 0.000 0.266 27 H C 0.441 175.808 175.328 0.065 0.000 0.977 27 H CA -0.202 55.881 56.048 0.058 0.000 1.163 27 H CB 0.237 30.023 29.762 0.040 0.000 1.381 27 H HN 0.150 nan 8.280 nan 0.000 0.581 28 E N 1.688 122.007 120.200 0.199 0.000 2.191 28 E HA 0.105 4.451 4.350 -0.006 0.000 0.278 28 E C -0.403 176.328 176.600 0.219 0.000 0.972 28 E CA -0.457 56.040 56.400 0.163 0.000 0.804 28 E CB 2.150 31.934 29.700 0.139 0.000 1.110 28 E HN 0.372 nan 8.360 nan 0.000 0.394 29 Q N 1.575 121.457 119.800 0.136 0.000 2.293 29 Q HA 0.322 4.658 4.340 -0.006 0.000 0.251 29 Q C -0.939 175.203 176.000 0.236 0.000 0.930 29 Q CA -0.394 55.512 55.803 0.171 0.000 0.893 29 Q CB 1.412 30.139 28.738 -0.017 0.000 1.215 29 Q HN 0.333 nan 8.270 nan 0.000 0.425 30 V N 5.558 125.757 119.914 0.476 0.000 2.459 30 V HA 0.448 4.564 4.120 -0.006 0.000 0.295 30 V C -1.809 174.481 176.094 0.326 0.000 1.029 30 V CA -0.477 62.004 62.300 0.302 0.000 0.874 30 V CB 1.292 33.130 31.823 0.024 0.000 0.985 30 V HN 0.735 nan 8.190 nan 0.000 0.438 31 Y N 6.610 127.035 120.300 0.207 0.000 2.331 31 Y HA 0.509 5.056 4.550 -0.005 0.000 0.334 31 Y C -0.611 175.476 175.900 0.312 0.000 0.960 31 Y CA -1.437 56.782 58.100 0.198 0.000 1.130 31 Y CB 1.576 40.216 38.460 0.300 0.000 1.164 31 Y HN 0.755 nan 8.280 nan 0.000 0.458 32 Y N 4.703 125.121 120.300 0.197 0.000 2.376 32 Y HA 0.642 5.188 4.550 -0.006 0.000 0.340 32 Y C -1.795 174.297 175.900 0.320 0.000 0.965 32 Y CA -1.198 57.050 58.100 0.247 0.000 1.078 32 Y CB 1.390 39.928 38.460 0.131 0.000 1.193 32 Y HN 0.487 nan 8.280 nan 0.000 0.452 33 L N 6.197 127.331 121.223 -0.149 0.000 2.372 33 L HA 0.783 5.119 4.340 -0.006 0.000 0.274 33 L C -0.708 175.994 176.870 -0.281 0.000 0.988 33 L CA -0.398 54.392 54.840 -0.083 0.000 0.833 33 L CB 1.467 43.464 42.059 -0.104 0.000 1.236 33 L HN 0.760 nan 8.230 nan 0.000 0.410 34 G N 2.370 111.162 108.800 -0.013 0.000 2.437 34 G HA2 0.326 4.283 3.960 -0.006 0.000 0.315 34 G HA3 0.326 4.283 3.960 -0.006 0.000 0.315 34 G C -0.671 174.247 174.900 0.030 0.000 1.210 34 G CA -0.385 44.785 45.100 0.118 0.000 0.943 34 G HN 0.623 nan 8.290 nan 0.000 0.471 35 D N 2.427 122.813 120.400 -0.024 0.000 2.994 35 D HA 0.062 4.699 4.640 -0.006 0.000 0.240 35 D C 2.146 178.459 176.300 0.022 0.000 1.195 35 D CA 0.097 54.081 54.000 -0.025 0.000 0.957 35 D CB 0.113 40.932 40.800 0.032 0.000 1.105 35 D HN 0.344 nan 8.370 nan 0.000 0.477 36 T N -2.279 112.311 114.554 0.060 0.000 2.849 36 T HA -0.168 4.178 4.350 -0.006 0.000 0.270 36 T C 1.914 176.661 174.700 0.079 0.000 1.066 36 T CA 0.899 63.058 62.100 0.098 0.000 1.130 36 T CB -0.140 68.821 68.868 0.156 0.000 0.864 36 T HN 0.175 nan 8.240 nan 0.000 0.481 37 A N 1.792 124.640 122.820 0.046 0.000 2.067 37 A HA 0.085 4.402 4.320 -0.006 0.000 0.219 37 A C 2.337 179.950 177.584 0.049 0.000 1.158 37 A CA 0.730 52.791 52.037 0.039 0.000 0.661 37 A CB -0.326 18.676 19.000 0.004 0.000 0.801 37 A HN 0.577 nan 8.150 nan 0.000 0.452 38 R N -1.937 118.610 120.500 0.079 0.000 2.508 38 R HA 0.177 4.513 4.340 -0.006 0.000 0.300 38 R C -0.013 176.473 176.300 0.309 0.000 0.970 38 R CA -0.209 55.983 56.100 0.153 0.000 1.102 38 R CB -0.036 30.279 30.300 0.025 0.000 1.246 38 R HN 0.440 nan 8.270 nan 0.000 0.539 39 C N 3.081 122.508 119.300 0.213 0.000 2.605 39 C HA 0.382 4.838 4.460 -0.006 0.000 0.404 39 C C -1.589 173.504 174.990 0.172 0.000 1.284 39 C CA -1.479 57.649 59.018 0.183 0.000 2.199 39 C CB 0.271 28.065 27.740 0.090 0.000 2.647 39 C HN 0.313 nan 8.230 nan 0.000 0.604 40 P HA 0.214 nan 4.420 nan 0.000 0.276 40 P C -0.438 177.070 177.300 0.346 0.000 1.244 40 P CA -0.108 63.103 63.100 0.184 0.000 0.801 40 P CB 0.512 32.286 31.700 0.123 0.000 1.006 41 Y N 0.288 120.655 120.300 0.111 0.000 2.448 41 Y HA 0.071 4.617 4.550 -0.006 0.000 0.289 41 Y C 2.670 178.608 175.900 0.062 0.000 1.114 41 Y CA 0.990 59.154 58.100 0.107 0.000 1.235 41 Y CB -1.455 37.071 38.460 0.110 0.000 1.045 41 Y HN 0.504 nan 8.280 nan 0.000 0.554 42 G N 1.277 110.212 108.800 0.224 0.000 2.547 42 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.221 42 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.221 42 G C -0.610 174.342 174.900 0.086 0.000 1.140 42 G CA 0.958 46.135 45.100 0.128 0.000 0.760 42 G HN 0.333 nan 8.290 nan 0.000 0.583 43 P HA 0.161 nan 4.420 nan 0.000 0.249 43 P C 0.751 178.070 177.300 0.031 0.000 1.229 43 P CA -0.023 63.109 63.100 0.053 0.000 0.788 43 P CB 0.357 32.091 31.700 0.057 0.000 1.072 44 R N 0.664 121.178 120.500 0.023 0.000 2.577 44 R HA 0.179 4.515 4.340 -0.006 0.000 0.269 44 R C 0.549 176.806 176.300 -0.072 0.000 1.084 44 R CA -0.641 55.433 56.100 -0.043 0.000 1.163 44 R CB 0.176 30.407 30.300 -0.115 0.000 1.100 44 R HN 0.103 nan 8.270 nan 0.000 0.547 45 D N 1.419 121.755 120.400 -0.107 0.000 2.488 45 D HA -0.102 4.534 4.640 -0.006 0.000 0.238 45 D C 0.634 176.860 176.300 -0.123 0.000 1.138 45 D CA 0.498 54.436 54.000 -0.104 0.000 0.873 45 D CB 0.924 41.654 40.800 -0.116 0.000 1.183 45 D HN 0.419 nan 8.370 nan 0.000 0.458 46 K N 2.641 122.995 120.400 -0.077 0.000 2.074 46 K HA -0.271 4.046 4.320 -0.006 0.000 0.209 46 K C 2.136 178.687 176.600 -0.082 0.000 1.048 46 K CA 2.125 58.374 56.287 -0.064 0.000 0.926 46 K CB -0.085 32.395 32.500 -0.034 0.000 0.713 46 K HN 0.619 nan 8.250 nan 0.000 0.444 47 E N 1.224 121.375 120.200 -0.082 0.000 2.058 47 E HA -0.277 4.070 4.350 -0.006 0.000 0.194 47 E C 1.723 178.225 176.600 -0.164 0.000 0.997 47 E CA 1.805 58.155 56.400 -0.083 0.000 0.801 47 E CB -0.670 28.990 29.700 -0.068 0.000 0.746 47 E HN 0.671 nan 8.360 nan 0.000 0.450 48 E N -0.226 119.816 120.200 -0.263 0.000 2.031 48 E HA -0.132 4.215 4.350 -0.006 0.000 0.193 48 E C 2.271 178.446 176.600 -0.708 0.000 0.994 48 E CA 1.344 57.429 56.400 -0.524 0.000 0.800 48 E CB -0.152 29.205 29.700 -0.571 0.000 0.752 48 E HN 0.332 nan 8.360 nan 0.000 0.447 49 V N 1.517 121.134 119.914 -0.496 0.000 2.278 49 V HA -0.359 3.758 4.120 -0.006 0.000 0.251 49 V C 2.485 178.454 176.094 -0.208 0.000 1.062 49 V CA 2.080 64.136 62.300 -0.407 0.000 1.038 49 V CB -0.982 30.750 31.823 -0.151 0.000 0.646 49 V HN 0.494 nan 8.190 nan 0.000 0.447 50 A N -0.314 122.440 122.820 -0.111 0.000 1.877 50 A HA -0.295 4.021 4.320 -0.006 0.000 0.216 50 A C 2.341 179.995 177.584 0.116 0.000 1.186 50 A CA 2.296 54.345 52.037 0.020 0.000 0.620 50 A CB -0.569 18.473 19.000 0.069 0.000 0.822 50 A HN 0.557 nan 8.150 nan 0.000 0.443 51 K N -1.513 118.909 120.400 0.037 0.000 2.074 51 K HA -0.186 4.131 4.320 -0.006 0.000 0.209 51 K C 1.663 178.435 176.600 0.287 0.000 1.048 51 K CA 1.914 58.279 56.287 0.130 0.000 0.926 51 K CB -0.321 32.176 32.500 -0.006 0.000 0.713 51 K HN 0.360 nan 8.250 nan 0.000 0.444 52 F N 1.124 121.060 119.950 -0.024 0.000 2.163 52 F HA -0.078 4.446 4.527 -0.006 0.000 0.297 52 F C 2.496 178.343 175.800 0.077 0.000 1.094 52 F CA 1.147 59.126 58.000 -0.034 0.000 1.290 52 F CB -1.210 37.621 39.000 -0.281 0.000 1.017 52 F HN 0.055 nan 8.300 nan 0.000 0.483 53 T N -1.201 113.510 114.554 0.263 0.000 2.788 53 T HA -0.251 4.096 4.350 -0.006 0.000 0.268 53 T C 1.844 176.601 174.700 0.094 0.000 1.044 53 T CA 1.404 63.604 62.100 0.165 0.000 1.139 53 T CB -0.671 68.229 68.868 0.053 0.000 0.867 53 T HN 0.326 nan 8.240 nan 0.000 0.454 54 W N 1.754 123.109 121.300 0.091 0.000 2.363 54 W HA 0.021 4.677 4.660 -0.007 0.000 0.296 54 W C 1.481 178.041 176.519 0.067 0.000 1.212 54 W CA 0.123 57.505 57.345 0.062 0.000 1.260 54 W CB -0.031 29.455 29.460 0.043 0.000 1.131 54 W HN 0.307 nan 8.180 nan 0.000 0.530 58 N N 1.402 120.243 118.700 0.234 0.000 2.166 58 N HA 0.044 4.780 4.740 -0.006 0.000 0.186 58 N C 1.450 177.018 175.510 0.097 0.000 1.019 58 N CA 1.225 54.386 53.050 0.185 0.000 0.856 58 N CB -0.383 38.215 38.487 0.186 0.000 0.993 58 N HN 0.375 nan 8.380 nan 0.000 0.426 59 F N 1.602 121.536 119.950 -0.026 0.000 2.095 59 F HA -0.087 4.436 4.527 -0.006 0.000 0.298 59 F C 2.090 177.807 175.800 -0.140 0.000 1.104 59 F CA 1.234 59.164 58.000 -0.117 0.000 1.232 59 F CB -0.179 38.709 39.000 -0.188 0.000 0.987 59 F HN -0.052 nan 8.300 nan 0.000 0.475 60 L N -0.899 120.373 121.223 0.082 0.000 2.109 60 L HA -0.150 4.186 4.340 -0.006 0.000 0.207 60 L C 2.315 179.191 176.870 0.011 0.000 1.086 60 L CA 0.568 55.439 54.840 0.052 0.000 0.760 60 L CB -0.673 41.471 42.059 0.141 0.000 0.910 60 L HN 0.009 nan 8.230 nan 0.000 0.437 61 V N -0.076 119.844 119.914 0.010 0.000 2.407 61 V HA -0.286 3.830 4.120 -0.006 0.000 0.248 61 V C 1.979 178.053 176.094 -0.034 0.000 1.055 61 V CA 1.798 64.101 62.300 0.006 0.000 1.049 61 V CB -0.502 31.345 31.823 0.040 0.000 0.662 61 V HN 0.428 nan 8.190 nan 0.000 0.455 62 D N -0.247 120.095 120.400 -0.097 0.000 2.219 62 D HA -0.099 4.538 4.640 -0.006 0.000 0.205 62 D C 2.310 178.520 176.300 -0.149 0.000 0.970 62 D CA 0.712 54.626 54.000 -0.144 0.000 0.851 62 D CB -0.204 40.456 40.800 -0.234 0.000 0.943 62 D HN 0.254 nan 8.370 nan 0.000 0.488 63 R N -0.172 120.234 120.500 -0.156 0.000 2.240 63 R HA 0.224 4.561 4.340 -0.006 0.000 0.203 63 R C 0.857 177.252 176.300 0.159 0.000 1.011 63 R CA 0.475 56.559 56.100 -0.028 0.000 1.007 63 R CB -0.335 29.940 30.300 -0.042 0.000 0.911 63 R HN 0.136 nan 8.270 nan 0.000 0.468 64 G N 2.093 110.947 108.800 0.090 0.000 2.788 64 G HA2 -0.144 3.812 3.960 -0.006 0.000 0.301 64 G HA3 -0.144 3.812 3.960 -0.006 0.000 0.301 64 G C -0.260 174.644 174.900 0.006 0.000 1.000 64 G CA -0.114 45.017 45.100 0.051 0.000 1.267 64 G HN 0.294 nan 8.290 nan 0.000 0.578 65 I N -1.306 119.255 120.570 -0.014 0.000 2.603 65 I HA 0.904 5.071 4.170 -0.006 0.000 0.300 65 I C 0.222 176.297 176.117 -0.071 0.000 1.017 65 I CA -1.539 59.719 61.300 -0.069 0.000 1.098 65 I CB 2.027 40.002 38.000 -0.041 0.000 1.279 65 I HN 0.459 nan 8.210 nan 0.000 0.437 69 V N 5.935 125.643 119.914 -0.343 0.000 2.409 69 V HA 0.504 4.620 4.120 -0.006 0.000 0.291 69 V C 0.205 176.229 176.094 -0.116 0.000 1.020 69 V CA -0.378 61.772 62.300 -0.250 0.000 0.848 69 V CB 1.655 33.246 31.823 -0.387 0.000 0.990 69 V HN 0.600 nan 8.190 nan 0.000 0.430 70 I N 4.482 125.011 120.570 -0.068 0.000 2.278 70 I HA 0.313 4.480 4.170 -0.006 0.000 0.296 70 I C 1.030 177.166 176.117 0.030 0.000 1.121 70 I CA -0.008 61.272 61.300 -0.033 0.000 1.267 70 I CB 0.986 38.953 38.000 -0.057 0.000 1.447 70 I HN 0.703 nan 8.210 nan 0.000 0.509 71 A N 5.590 128.462 122.820 0.087 0.000 3.105 71 A HA 0.349 4.666 4.320 -0.006 0.000 0.272 71 A C -0.097 177.559 177.584 0.121 0.000 1.466 71 A CA -0.203 51.933 52.037 0.164 0.000 1.101 71 A CB -0.201 19.000 19.000 0.334 0.000 1.065 71 A HN 0.726 nan 8.150 nan 0.000 0.643 72 C N -0.046 119.298 119.300 0.073 0.000 2.871 72 C HA 0.357 4.813 4.460 -0.006 0.000 0.378 72 C C 1.045 176.066 174.990 0.050 0.000 1.052 72 C CA -0.819 58.232 59.018 0.055 0.000 1.250 72 C CB 0.482 28.235 27.740 0.022 0.000 1.689 72 C HN 0.716 nan 8.230 nan 0.000 0.506 73 N N 1.458 120.193 118.700 0.059 0.000 2.142 73 N HA -0.124 4.612 4.740 -0.006 0.000 0.186 73 N C 1.690 177.231 175.510 0.052 0.000 1.023 73 N CA 2.163 55.250 53.050 0.062 0.000 0.852 73 N CB 0.060 38.615 38.487 0.112 0.000 0.998 73 N HN 0.941 nan 8.380 nan 0.000 0.424 74 T N -1.149 113.448 114.554 0.072 0.000 2.985 74 T HA 0.160 4.506 4.350 -0.006 0.000 0.266 74 T C 2.026 176.790 174.700 0.107 0.000 1.076 74 T CA 0.839 62.994 62.100 0.091 0.000 1.135 74 T CB -0.072 68.871 68.868 0.125 0.000 0.890 74 T HN 0.128 nan 8.240 nan 0.000 0.480 75 A N 1.593 124.488 122.820 0.125 0.000 1.930 75 A HA 0.075 4.391 4.320 -0.006 0.000 0.215 75 A C 2.561 180.168 177.584 0.038 0.000 1.176 75 A CA 1.601 53.713 52.037 0.125 0.000 0.632 75 A CB -1.268 17.824 19.000 0.154 0.000 0.819 75 A HN 0.484 nan 8.150 nan 0.000 0.445 76 T N 0.505 115.068 114.554 0.016 0.000 2.708 76 T HA -0.072 4.274 4.350 -0.006 0.000 0.266 76 T C 2.219 176.904 174.700 -0.025 0.000 1.037 76 T CA 1.686 63.774 62.100 -0.020 0.000 1.146 76 T CB -0.439 68.408 68.868 -0.036 0.000 0.865 76 T HN 0.572 nan 8.240 nan 0.000 0.435 77 A N 0.982 123.790 122.820 -0.020 0.000 1.972 77 A HA 0.197 4.514 4.320 -0.006 0.000 0.219 77 A C 2.440 180.018 177.584 -0.010 0.000 1.169 77 A CA 1.785 53.806 52.037 -0.026 0.000 0.635 77 A CB -0.703 18.286 19.000 -0.017 0.000 0.810 77 A HN 0.521 nan 8.150 nan 0.000 0.446 78 A N -2.024 120.799 122.820 0.005 0.000 2.095 78 A HA 0.586 4.903 4.320 -0.006 0.000 0.212 78 A C 1.737 179.328 177.584 0.012 0.000 1.162 78 A CA 1.349 53.390 52.037 0.007 0.000 0.753 78 A CB -0.068 18.939 19.000 0.011 0.000 0.840 78 A HN 1.218 nan 8.150 nan 0.000 0.468 79 A N -1.731 121.088 122.820 -0.003 0.000 2.733 79 A HA 0.405 4.722 4.320 -0.006 0.000 0.232 79 A C 1.321 178.868 177.584 -0.062 0.000 1.251 79 A CA 0.443 52.464 52.037 -0.027 0.000 1.015 79 A CB -0.356 18.583 19.000 -0.101 0.000 1.291 79 A HN 0.434 nan 8.150 nan 0.000 0.595 80 L N -0.425 120.777 121.223 -0.034 0.000 2.013 80 L HA -0.159 4.177 4.340 -0.006 0.000 0.212 80 L C 2.047 178.919 176.870 0.004 0.000 1.073 80 L CA 2.897 57.709 54.840 -0.046 0.000 0.753 80 L CB -1.009 41.034 42.059 -0.025 0.000 0.890 80 L HN 0.547 nan 8.230 nan 0.000 0.432 81 Y N 0.227 120.494 120.300 -0.056 0.000 2.128 81 Y HA -0.300 4.247 4.550 -0.005 0.000 0.284 81 Y C 2.439 178.337 175.900 -0.003 0.000 1.154 81 Y CA 2.256 60.340 58.100 -0.028 0.000 1.149 81 Y CB -0.489 37.962 38.460 -0.015 0.000 0.976 81 Y HN 0.460 nan 8.280 nan 0.000 0.505 82 D N -0.193 120.283 120.400 0.128 0.000 2.117 82 D HA -0.187 4.450 4.640 -0.006 0.000 0.197 82 D C 2.079 178.441 176.300 0.104 0.000 0.987 82 D CA 1.844 55.920 54.000 0.127 0.000 0.829 82 D CB -0.310 40.660 40.800 0.282 0.000 0.961 82 D HN 0.491 nan 8.370 nan 0.000 0.460 83 I N -0.135 120.372 120.570 -0.105 0.000 2.252 83 I HA -0.187 3.980 4.170 -0.006 0.000 0.245 83 I C 2.637 178.668 176.117 -0.143 0.000 1.102 83 I CA 0.742 61.843 61.300 -0.331 0.000 1.385 83 I CB -0.271 37.301 38.000 -0.714 0.000 1.064 83 I HN -0.006 nan 8.210 nan 0.000 0.414 84 R N 0.859 121.273 120.500 -0.144 0.000 2.083 84 R HA -0.232 4.105 4.340 -0.006 0.000 0.237 84 R C 2.459 178.691 176.300 -0.114 0.000 1.137 84 R CA 2.142 58.167 56.100 -0.126 0.000 0.951 84 R CB -0.296 29.927 30.300 -0.129 0.000 0.851 84 R HN 0.246 nan 8.270 nan 0.000 0.434 85 E N 0.570 120.673 120.200 -0.162 0.000 2.058 85 E HA -0.205 4.142 4.350 -0.006 0.000 0.194 85 E C 1.750 178.330 176.600 -0.033 0.000 0.997 85 E CA 1.971 58.280 56.400 -0.151 0.000 0.801 85 E CB -0.060 29.494 29.700 -0.244 0.000 0.746 85 E HN 0.567 nan 8.360 nan 0.000 0.450 86 K N -0.876 119.566 120.400 0.069 0.000 2.186 86 K HA 0.217 4.533 4.320 -0.006 0.000 0.202 86 K C 1.121 177.795 176.600 0.124 0.000 1.052 86 K CA 0.237 56.606 56.287 0.137 0.000 0.965 86 K CB 0.041 32.716 32.500 0.292 0.000 0.746 86 K HN 0.243 nan 8.250 nan 0.000 0.457 87 L N 1.239 122.529 121.223 0.111 0.000 2.456 87 L HA 0.053 4.389 4.340 -0.006 0.000 0.257 87 L C 0.365 177.234 176.870 -0.001 0.000 1.162 87 L CA -0.082 54.795 54.840 0.063 0.000 0.808 87 L CB 0.637 42.710 42.059 0.023 0.000 1.136 87 L HN 0.114 nan 8.230 nan 0.000 0.466 88 D N 1.220 121.610 120.400 -0.016 0.000 2.424 88 D HA 0.232 4.868 4.640 -0.006 0.000 0.220 88 D C 0.105 176.355 176.300 -0.082 0.000 1.150 88 D CA 0.208 54.183 54.000 -0.043 0.000 0.831 88 D CB 0.392 41.174 40.800 -0.030 0.000 0.981 88 D HN 0.348 nan 8.370 nan 0.000 0.500 89 I N -2.850 117.665 120.570 -0.092 0.000 2.797 89 I HA 0.603 4.769 4.170 -0.006 0.000 0.307 89 I C -2.700 173.326 176.117 -0.151 0.000 1.033 89 I CA -2.697 58.521 61.300 -0.137 0.000 1.071 89 I CB 1.671 39.606 38.000 -0.108 0.000 1.255 89 I HN -0.402 nan 8.210 nan 0.000 0.445 90 P HA 0.256 nan 4.420 nan 0.000 0.271 90 P C -0.986 176.242 177.300 -0.120 0.000 1.216 90 P CA -0.133 62.882 63.100 -0.141 0.000 0.771 90 P CB 1.001 32.630 31.700 -0.119 0.000 0.864 91 V N 4.487 124.337 119.914 -0.107 0.000 2.577 91 V HA 0.548 4.664 4.120 -0.006 0.000 0.303 91 V C 0.267 176.303 176.094 -0.095 0.000 1.042 91 V CA -0.560 61.669 62.300 -0.118 0.000 0.872 91 V CB 1.485 33.227 31.823 -0.135 0.000 0.998 91 V HN 0.472 nan 8.190 nan 0.000 0.423 92 I N 1.341 121.854 120.570 -0.096 0.000 3.042 92 I HA 1.073 5.239 4.170 -0.006 0.000 0.310 92 I C 0.168 176.246 176.117 -0.064 0.000 1.117 92 I CA -0.658 60.601 61.300 -0.068 0.000 1.003 92 I CB 2.511 40.481 38.000 -0.049 0.000 1.228 92 I HN 0.646 nan 8.210 nan 0.000 0.443 93 G N 0.987 109.761 108.800 -0.044 0.000 3.108 93 G HA2 0.521 4.478 3.960 -0.006 0.000 0.268 93 G HA3 0.521 4.478 3.960 -0.006 0.000 0.268 93 G C 0.316 175.210 174.900 -0.011 0.000 1.361 93 G CA -0.097 44.985 45.100 -0.031 0.000 1.047 93 G HN 0.971 nan 8.290 nan 0.000 0.540 94 V N -1.965 117.951 119.914 0.004 0.000 3.590 94 V HA 0.260 4.376 4.120 -0.006 0.000 0.265 94 V C 2.148 178.253 176.094 0.019 0.000 1.239 94 V CA 0.504 62.827 62.300 0.038 0.000 1.117 94 V CB -0.716 31.156 31.823 0.082 0.000 0.818 94 V HN 0.607 nan 8.190 nan 0.000 0.451 95 I N 0.380 120.890 120.570 -0.100 0.000 2.193 95 I HA -0.177 3.989 4.170 -0.006 0.000 0.240 95 I C 2.710 178.718 176.117 -0.182 0.000 1.084 95 I CA 2.005 63.108 61.300 -0.330 0.000 1.365 95 I CB -0.381 37.266 38.000 -0.587 0.000 1.064 95 I HN 0.354 nan 8.210 nan 0.000 0.410 96 Q N 1.197 120.929 119.800 -0.114 0.000 2.084 96 Q HA -0.146 4.191 4.340 -0.006 0.000 0.202 96 Q C -0.634 175.370 176.000 0.006 0.000 0.978 96 Q CA 2.041 57.813 55.803 -0.051 0.000 0.844 96 Q CB -1.037 27.677 28.738 -0.041 0.000 0.898 96 Q HN 0.269 nan 8.270 nan 0.000 0.426 97 P HA -0.061 nan 4.420 nan 0.000 0.217 97 P C 0.973 178.318 177.300 0.076 0.000 1.150 97 P CA 1.904 65.030 63.100 0.043 0.000 0.832 97 P CB -0.355 31.372 31.700 0.045 0.000 0.787 98 G N -0.951 107.922 108.800 0.121 0.000 2.408 98 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.217 98 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.217 98 G C 1.632 176.637 174.900 0.176 0.000 1.150 98 G CA 0.747 45.952 45.100 0.175 0.000 0.776 98 G HN 0.183 nan 8.290 nan 0.000 0.542 99 S N 0.241 116.053 115.700 0.187 0.000 2.348 99 S HA -0.060 4.407 4.470 -0.006 0.000 0.221 99 S C 2.381 177.034 174.600 0.087 0.000 1.033 99 S CA 0.814 59.107 58.200 0.155 0.000 1.010 99 S CB -0.229 63.040 63.200 0.115 0.000 0.891 99 S HN 0.343 nan 8.310 nan 0.000 0.442 100 R N 1.078 121.615 120.500 0.062 0.000 2.103 100 R HA -0.137 4.199 4.340 -0.006 0.000 0.242 100 R C 2.549 178.876 176.300 0.045 0.000 1.142 100 R CA 1.452 57.579 56.100 0.044 0.000 0.960 100 R CB -0.607 29.713 30.300 0.034 0.000 0.858 100 R HN 0.433 nan 8.270 nan 0.000 0.439 101 A N 0.942 123.793 122.820 0.052 0.000 1.933 101 A HA -0.100 4.216 4.320 -0.006 0.000 0.218 101 A C 2.356 179.965 177.584 0.041 0.000 1.175 101 A CA 1.640 53.704 52.037 0.045 0.000 0.628 101 A CB -0.540 18.489 19.000 0.048 0.000 0.814 101 A HN 0.423 nan 8.150 nan 0.000 0.444 102 A N -0.243 122.608 122.820 0.051 0.000 1.902 102 A HA -0.041 4.276 4.320 -0.006 0.000 0.217 102 A C 2.122 179.727 177.584 0.035 0.000 1.181 102 A CA 1.490 53.552 52.037 0.042 0.000 0.623 102 A CB -0.575 18.456 19.000 0.052 0.000 0.818 102 A HN 0.471 nan 8.150 nan 0.000 0.443 103 L N -1.078 120.168 121.223 0.038 0.000 2.217 103 L HA -0.120 4.216 4.340 -0.006 0.000 0.211 103 L C 2.514 179.399 176.870 0.024 0.000 1.107 103 L CA 1.139 55.997 54.840 0.030 0.000 0.783 103 L CB -0.319 41.759 42.059 0.031 0.000 0.919 103 L HN 0.373 nan 8.230 nan 0.000 0.442 104 K N -0.034 120.381 120.400 0.025 0.000 2.103 104 K HA -0.054 4.262 4.320 -0.006 0.000 0.204 104 K C 2.169 178.779 176.600 0.017 0.000 1.052 104 K CA 1.180 57.479 56.287 0.020 0.000 0.945 104 K CB -0.008 32.504 32.500 0.021 0.000 0.722 104 K HN 0.252 nan 8.250 nan 0.000 0.443 105 A N 0.677 123.508 122.820 0.019 0.000 1.975 105 A HA -0.037 4.279 4.320 -0.006 0.000 0.215 105 A C 1.365 178.956 177.584 0.013 0.000 1.170 105 A CA 0.776 52.822 52.037 0.015 0.000 0.656 105 A CB -0.250 18.760 19.000 0.017 0.000 0.821 105 A HN 0.234 nan 8.150 nan 0.000 0.449 106 T N -0.639 113.924 114.554 0.015 0.000 2.930 106 T HA 0.249 4.595 4.350 -0.006 0.000 0.306 106 T C 1.105 175.811 174.700 0.010 0.000 1.045 106 T CA -0.201 61.906 62.100 0.012 0.000 1.134 106 T CB 0.325 69.202 68.868 0.015 0.000 0.961 106 T HN 0.273 nan 8.240 nan 0.000 0.545 107 R N 2.441 122.945 120.500 0.007 0.000 2.279 107 R HA 0.123 4.460 4.340 -0.006 0.000 0.195 107 R C 1.302 177.605 176.300 0.005 0.000 0.905 107 R CA 0.442 56.545 56.100 0.005 0.000 1.044 107 R CB -0.186 30.116 30.300 0.003 0.000 1.056 107 R HN 0.773 nan 8.270 nan 0.000 0.535 108 N N 0.090 118.793 118.700 0.005 0.000 2.184 108 N HA -0.015 4.722 4.740 -0.006 0.000 0.206 108 N C -0.253 175.261 175.510 0.007 0.000 1.151 108 N CA -0.200 52.853 53.050 0.005 0.000 0.878 108 N CB -0.130 38.359 38.487 0.002 0.000 1.014 108 N HN -0.115 nan 8.380 nan 0.000 0.512 109 N N 0.353 119.058 118.700 0.009 0.000 2.735 109 N HA -0.174 4.562 4.740 -0.006 0.000 0.248 109 N C -1.249 174.268 175.510 0.013 0.000 1.083 109 N CA 0.796 53.854 53.050 0.012 0.000 0.703 109 N CB -0.986 37.508 38.487 0.012 0.000 1.005 109 N HN 0.612 nan 8.380 nan 0.000 0.550 110 K N 0.641 121.048 120.400 0.011 0.000 2.483 110 K HA 0.549 4.865 4.320 -0.006 0.000 0.256 110 K C -0.137 176.470 176.600 0.012 0.000 0.961 110 K CA -0.279 56.014 56.287 0.011 0.000 0.873 110 K CB 1.509 34.013 32.500 0.007 0.000 1.107 110 K HN 0.089 nan 8.250 nan 0.000 0.432 111 I N 1.374 121.953 120.570 0.014 0.000 2.509 111 I HA 0.386 4.553 4.170 -0.006 0.000 0.293 111 I C 0.384 176.506 176.117 0.008 0.000 1.020 111 I CA -0.859 60.449 61.300 0.013 0.000 1.088 111 I CB 2.216 40.228 38.000 0.021 0.000 1.267 111 I HN 0.595 nan 8.210 nan 0.000 0.430 112 G N 4.476 113.278 108.800 0.003 0.000 2.389 112 G HA2 0.646 4.602 3.960 -0.006 0.000 0.328 112 G HA3 0.646 4.602 3.960 -0.006 0.000 0.328 112 G C -1.103 173.776 174.900 -0.035 0.000 1.133 112 G CA -0.393 44.705 45.100 -0.004 0.000 0.891 112 G HN 0.337 nan 8.290 nan 0.000 0.485 113 V N 2.397 122.278 119.914 -0.055 0.000 2.483 113 V HA 0.388 4.505 4.120 -0.006 0.000 0.297 113 V C -0.137 175.910 176.094 -0.077 0.000 1.027 113 V CA -0.586 61.630 62.300 -0.140 0.000 0.855 113 V CB 1.414 33.112 31.823 -0.209 0.000 0.995 113 V HN 0.584 nan 8.190 nan 0.000 0.424 114 L N 4.538 125.738 121.223 -0.037 0.000 2.295 114 L HA 0.964 5.300 4.340 -0.006 0.000 0.285 114 L C 0.674 177.627 176.870 0.138 0.000 1.035 114 L CA -0.047 54.841 54.840 0.081 0.000 0.806 114 L CB 1.571 43.752 42.059 0.204 0.000 1.214 114 L HN 0.820 nan 8.230 nan 0.000 0.426 115 G N 0.486 109.379 108.800 0.154 0.000 2.606 115 G HA2 0.458 4.414 3.960 -0.006 0.000 0.300 115 G HA3 0.458 4.414 3.960 -0.006 0.000 0.300 115 G C -0.752 174.216 174.900 0.114 0.000 1.360 115 G CA -0.353 44.809 45.100 0.104 0.000 0.783 115 G HN 0.528 nan 8.290 nan 0.000 0.484 116 T N -1.162 113.427 114.554 0.059 0.000 2.813 116 T HA 0.293 4.639 4.350 -0.006 0.000 0.297 116 T C 1.596 176.317 174.700 0.035 0.000 1.036 116 T CA 0.030 62.162 62.100 0.053 0.000 1.044 116 T CB 1.127 70.019 68.868 0.040 0.000 0.993 116 T HN 0.718 nan 8.240 nan 0.000 0.535 117 L N 2.368 123.605 121.223 0.024 0.000 2.012 117 L HA 0.113 4.449 4.340 -0.006 0.000 0.210 117 L C 2.644 179.531 176.870 0.030 0.000 1.073 117 L CA 2.600 57.451 54.840 0.018 0.000 0.748 117 L CB -1.407 40.659 42.059 0.012 0.000 0.891 117 L HN 1.004 nan 8.230 nan 0.000 0.431 118 G N -2.150 106.673 108.800 0.038 0.000 2.446 118 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.217 118 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.217 118 G C 1.479 176.410 174.900 0.051 0.000 1.168 118 G CA 1.318 46.445 45.100 0.044 0.000 0.771 118 G HN 0.427 nan 8.290 nan 0.000 0.551 119 T N 0.775 115.366 114.554 0.062 0.000 2.708 119 T HA -0.145 4.201 4.350 -0.006 0.000 0.266 119 T C 2.695 177.455 174.700 0.100 0.000 1.037 119 T CA 2.088 64.242 62.100 0.091 0.000 1.146 119 T CB -0.514 68.421 68.868 0.112 0.000 0.865 119 T HN 0.346 nan 8.240 nan 0.000 0.435 120 V N 0.892 120.851 119.914 0.075 0.000 2.407 120 V HA -0.135 3.982 4.120 -0.006 0.000 0.248 120 V C 2.014 178.139 176.094 0.052 0.000 1.055 120 V CA 1.772 64.111 62.300 0.064 0.000 1.049 120 V CB -0.828 31.015 31.823 0.033 0.000 0.662 120 V HN 0.478 nan 8.190 nan 0.000 0.455 121 E N 1.786 122.009 120.200 0.039 0.000 2.268 121 E HA -0.024 4.323 4.350 -0.006 0.000 0.195 121 E C 1.595 178.212 176.600 0.028 0.000 0.995 121 E CA 0.921 57.337 56.400 0.028 0.000 0.836 121 E CB -0.117 29.595 29.700 0.020 0.000 0.763 121 E HN 0.896 nan 8.360 nan 0.000 0.491 125 Y N 1.153 121.457 120.300 0.007 0.000 2.184 125 Y HA -0.009 4.538 4.550 -0.006 0.000 0.290 125 Y C -0.505 175.401 175.900 0.009 0.000 1.129 125 Y CA 2.546 60.652 58.100 0.010 0.000 1.144 125 Y CB -1.103 37.367 38.460 0.015 0.000 0.995 125 Y HN 0.302 nan 8.280 nan 0.000 0.513 126 P HA -0.144 nan 4.420 nan 0.000 0.216 126 P C 1.532 178.861 177.300 0.048 0.000 1.150 126 P CA 2.304 65.456 63.100 0.086 0.000 0.837 126 P CB -0.113 31.625 31.700 0.065 0.000 0.786 127 T N -0.741 113.828 114.554 0.025 0.000 2.746 127 T HA -0.130 4.216 4.350 -0.006 0.000 0.267 127 T C 1.866 176.562 174.700 -0.007 0.000 1.039 127 T CA 1.689 63.788 62.100 -0.002 0.000 1.142 127 T CB -0.881 67.974 68.868 -0.021 0.000 0.866 127 T HN 0.046 nan 8.240 nan 0.000 0.444 128 A N 1.141 123.950 122.820 -0.018 0.000 1.873 128 A HA 0.038 4.354 4.320 -0.006 0.000 0.215 128 A C 2.308 179.900 177.584 0.014 0.000 1.186 128 A CA 1.176 53.199 52.037 -0.023 0.000 0.616 128 A CB -0.883 18.074 19.000 -0.071 0.000 0.823 128 A HN 0.451 nan 8.150 nan 0.000 0.442 129 L N -0.547 120.704 121.223 0.047 0.000 2.012 129 L HA -0.213 4.123 4.340 -0.006 0.000 0.210 129 L C 2.540 179.431 176.870 0.034 0.000 1.073 129 L CA 1.791 56.664 54.840 0.055 0.000 0.748 129 L CB -0.402 41.705 42.059 0.081 0.000 0.891 129 L HN 0.324 nan 8.230 nan 0.000 0.431 130 K N -0.233 120.185 120.400 0.029 0.000 2.288 130 K HA -0.050 4.267 4.320 -0.006 0.000 0.201 130 K C 2.007 178.615 176.600 0.012 0.000 1.048 130 K CA 0.982 57.281 56.287 0.019 0.000 0.956 130 K CB -0.246 32.264 32.500 0.018 0.000 0.746 130 K HN 0.407 nan 8.250 nan 0.000 0.461 131 G N 0.859 109.664 108.800 0.009 0.000 2.534 131 G HA2 -0.123 3.834 3.960 -0.006 0.000 0.217 131 G HA3 -0.123 3.834 3.960 -0.006 0.000 0.217 131 G C 1.369 176.273 174.900 0.006 0.000 1.128 131 G CA 0.223 45.325 45.100 0.003 0.000 0.784 131 G HN 0.094 nan 8.290 nan 0.000 0.542 132 L N -0.834 120.396 121.223 0.011 0.000 2.298 132 L HA 0.276 4.613 4.340 -0.006 0.000 0.209 132 L C 0.532 177.411 176.870 0.014 0.000 1.084 132 L CA 0.209 55.057 54.840 0.013 0.000 0.816 132 L CB 0.284 42.353 42.059 0.018 0.000 0.967 132 L HN 0.099 nan 8.230 nan 0.000 0.460 133 N N -0.156 118.554 118.700 0.016 0.000 2.629 133 N HA 0.161 4.897 4.740 -0.006 0.000 0.277 133 N C 0.207 175.725 175.510 0.015 0.000 1.188 133 N CA -0.249 52.810 53.050 0.015 0.000 0.835 133 N CB 1.179 39.676 38.487 0.017 0.000 1.420 133 N HN -0.086 nan 8.380 nan 0.000 0.542 134 R N 1.204 121.711 120.500 0.012 0.000 2.285 134 R HA 0.108 4.445 4.340 -0.006 0.000 0.213 134 R C 1.014 177.320 176.300 0.011 0.000 1.068 134 R CA 0.791 56.898 56.100 0.011 0.000 1.004 134 R CB 0.352 30.657 30.300 0.008 0.000 0.873 134 R HN 0.414 nan 8.270 nan 0.000 0.467 135 R N 0.206 120.713 120.500 0.011 0.000 2.297 135 R HA 0.091 4.427 4.340 -0.006 0.000 0.197 135 R C 0.660 176.968 176.300 0.013 0.000 0.943 135 R CA -0.005 56.102 56.100 0.011 0.000 1.038 135 R CB 0.252 30.558 30.300 0.009 0.000 0.957 135 R HN -0.021 nan 8.270 nan 0.000 0.484 136 V N 2.363 122.287 119.914 0.016 0.000 2.763 136 V HA -0.056 4.061 4.120 -0.006 0.000 0.306 136 V C 0.045 176.150 176.094 0.018 0.000 1.059 136 V CA 0.329 62.640 62.300 0.019 0.000 1.138 136 V CB 0.868 32.706 31.823 0.024 0.000 0.940 136 V HN 0.202 nan 8.190 nan 0.000 0.489 137 E N 4.499 124.709 120.200 0.017 0.000 2.175 137 E HA 0.522 4.868 4.350 -0.006 0.000 0.278 137 E C -1.261 175.351 176.600 0.019 0.000 0.969 137 E CA -0.535 55.875 56.400 0.016 0.000 0.796 137 E CB 2.045 31.753 29.700 0.012 0.000 1.104 137 E HN 0.531 nan 8.360 nan 0.000 0.395 138 V N 3.251 123.178 119.914 0.021 0.000 2.443 138 V HA 0.206 4.323 4.120 -0.006 0.000 0.293 138 V C -1.006 175.100 176.094 0.020 0.000 1.021 138 V CA -0.909 61.406 62.300 0.025 0.000 0.848 138 V CB 1.844 33.690 31.823 0.039 0.000 0.998 138 V HN 0.640 nan 8.190 nan 0.000 0.424 139 D N 2.542 122.951 120.400 0.014 0.000 2.303 139 D HA 0.590 5.226 4.640 -0.006 0.000 0.236 139 D C -0.335 175.968 176.300 0.005 0.000 1.068 139 D CA 0.093 54.100 54.000 0.011 0.000 0.830 139 D CB 1.651 42.457 40.800 0.011 0.000 1.109 139 D HN 0.499 nan 8.370 nan 0.000 0.496 140 S N 1.744 117.448 115.700 0.007 0.000 2.525 140 S HA 0.650 5.117 4.470 -0.006 0.000 0.290 140 S C -0.993 173.603 174.600 -0.006 0.000 1.152 140 S CA -0.718 57.482 58.200 0.000 0.000 1.072 140 S CB 1.150 64.359 63.200 0.016 0.000 1.027 140 S HN 0.341 nan 8.310 nan 0.000 0.500 141 L N 2.947 124.159 121.223 -0.018 0.000 2.491 141 L HA 0.691 5.027 4.340 -0.006 0.000 0.267 141 L C -0.296 176.541 176.870 -0.056 0.000 0.971 141 L CA -0.479 54.339 54.840 -0.035 0.000 0.857 141 L CB 0.908 42.943 42.059 -0.039 0.000 1.226 141 L HN 0.752 nan 8.230 nan 0.000 0.408 142 A N 3.692 126.478 122.820 -0.057 0.000 2.425 142 A HA 0.503 4.820 4.320 -0.006 0.000 0.249 142 A C 0.018 177.498 177.584 -0.173 0.000 1.084 142 A CA -0.129 51.865 52.037 -0.072 0.000 0.781 142 A CB 0.111 19.087 19.000 -0.041 0.000 1.019 142 A HN 0.868 nan 8.150 nan 0.000 0.490 143 C N 4.487 123.634 119.300 -0.255 0.000 3.401 143 C HA 0.318 4.774 4.460 -0.006 0.000 0.204 143 C C -1.253 173.497 174.990 -0.400 0.000 1.522 143 C CA -0.592 58.063 59.018 -0.605 0.000 1.409 143 C CB 0.116 27.026 27.740 -1.382 0.000 1.967 143 C HN 0.799 nan 8.230 nan 0.000 0.496 144 P HA -0.159 nan 4.420 nan 0.000 0.219 144 P C 1.236 178.523 177.300 -0.022 0.000 1.146 144 P CA 1.481 64.542 63.100 -0.064 0.000 0.808 144 P CB 0.233 31.907 31.700 -0.044 0.000 0.779 145 K N -1.744 118.635 120.400 -0.035 0.000 2.296 145 K HA -0.011 4.306 4.320 -0.006 0.000 0.200 145 K C 1.916 178.639 176.600 0.206 0.000 1.048 145 K CA 0.665 56.996 56.287 0.074 0.000 0.966 145 K CB -0.339 32.211 32.500 0.082 0.000 0.754 145 K HN 0.056 nan 8.250 nan 0.000 0.466 146 F N 0.945 120.848 119.950 -0.077 0.000 2.134 146 F HA -0.158 4.365 4.527 -0.006 0.000 0.299 146 F C 2.299 178.112 175.800 0.022 0.000 1.097 146 F CA 0.398 58.325 58.000 -0.122 0.000 1.264 146 F CB -1.047 37.662 39.000 -0.486 0.000 1.001 146 F HN -0.260 nan 8.300 nan 0.000 0.479 147 V N -0.740 119.325 119.914 0.252 0.000 2.287 147 V HA -0.306 3.810 4.120 -0.006 0.000 0.248 147 V C 2.483 178.618 176.094 0.068 0.000 1.053 147 V CA 2.109 64.424 62.300 0.026 0.000 1.027 147 V CB -1.020 30.681 31.823 -0.203 0.000 0.646 147 V HN 0.280 nan 8.190 nan 0.000 0.447 148 S N -0.379 115.370 115.700 0.082 0.000 2.374 148 S HA -0.195 4.271 4.470 -0.006 0.000 0.227 148 S C 1.979 176.649 174.600 0.116 0.000 1.037 148 S CA 1.655 59.909 58.200 0.089 0.000 1.024 148 S CB -0.282 62.960 63.200 0.070 0.000 0.861 148 S HN 0.381 nan 8.310 nan 0.000 0.456 149 V N 1.171 121.155 119.914 0.118 0.000 2.407 149 V HA -0.124 3.992 4.120 -0.006 0.000 0.248 149 V C 2.211 178.417 176.094 0.187 0.000 1.055 149 V CA 1.380 63.743 62.300 0.104 0.000 1.049 149 V CB -0.584 31.263 31.823 0.040 0.000 0.662 149 V HN 0.337 nan 8.190 nan 0.000 0.455 150 V N -0.407 119.651 119.914 0.240 0.000 2.323 150 V HA -0.182 3.934 4.120 -0.006 0.000 0.244 150 V C 2.342 178.715 176.094 0.465 0.000 1.041 150 V CA 1.803 64.326 62.300 0.372 0.000 1.025 150 V CB -0.523 31.493 31.823 0.322 0.000 0.656 150 V HN 0.583 nan 8.190 nan 0.000 0.451 151 E N 0.051 120.469 120.200 0.364 0.000 2.208 151 E HA -0.110 4.237 4.350 -0.006 0.000 0.193 151 E C 2.270 178.988 176.600 0.197 0.000 0.988 151 E CA 1.164 57.742 56.400 0.297 0.000 0.828 151 E CB -0.084 29.755 29.700 0.232 0.000 0.763 151 E HN 0.464 nan 8.360 nan 0.000 0.478 152 S N -0.581 115.221 115.700 0.170 0.000 2.522 152 S HA 0.026 4.493 4.470 -0.006 0.000 0.227 152 S C 1.385 176.035 174.600 0.084 0.000 0.986 152 S CA 0.669 58.929 58.200 0.100 0.000 0.929 152 S CB 0.350 63.593 63.200 0.071 0.000 0.769 152 S HN 0.529 nan 8.310 nan 0.000 0.529 153 G N 1.461 110.354 108.800 0.154 0.000 2.143 153 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.249 153 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.249 153 G C 0.320 175.093 174.900 -0.213 0.000 0.981 153 G CA 0.317 45.436 45.100 0.032 0.000 0.665 153 G HN 0.565 nan 8.290 nan 0.000 0.528 154 E N -0.647 119.503 120.200 -0.083 0.000 2.479 154 E HA 0.134 4.480 4.350 -0.006 0.000 0.193 154 E C 1.717 178.227 176.600 -0.150 0.000 1.049 154 E CA 0.343 56.666 56.400 -0.128 0.000 0.870 154 E CB -0.157 29.519 29.700 -0.039 0.000 0.944 154 E HN 0.890 nan 8.360 nan 0.000 0.492 155 Y N 0.048 120.332 120.300 -0.027 0.000 2.569 155 Y HA -0.004 4.543 4.550 -0.005 0.000 0.293 155 Y C 1.430 177.274 175.900 -0.092 0.000 1.144 155 Y CA 0.452 58.505 58.100 -0.079 0.000 1.321 155 Y CB -0.156 38.256 38.460 -0.079 0.000 0.982 155 Y HN -0.176 nan 8.280 nan 0.000 0.558 156 K N 0.729 121.011 120.400 -0.197 0.000 2.355 156 K HA 0.171 4.487 4.320 -0.006 0.000 0.198 156 K C 0.672 177.212 176.600 -0.100 0.000 1.039 156 K CA 0.524 56.750 56.287 -0.102 0.000 1.075 156 K CB 0.403 32.814 32.500 -0.148 0.000 0.870 156 K HN 0.408 nan 8.250 nan 0.000 0.540 157 S N -0.455 115.175 115.700 -0.116 0.000 2.730 157 S HA 0.437 4.903 4.470 -0.006 0.000 0.284 157 S C 1.319 175.880 174.600 -0.066 0.000 1.153 157 S CA -0.291 57.856 58.200 -0.089 0.000 0.995 157 S CB 1.753 64.896 63.200 -0.096 0.000 1.058 157 S HN 0.080 nan 8.310 nan 0.000 0.552 158 A N 0.796 123.585 122.820 -0.052 0.000 1.978 158 A HA -0.002 4.315 4.320 -0.006 0.000 0.220 158 A C 2.087 179.644 177.584 -0.046 0.000 1.170 158 A CA 1.180 53.191 52.037 -0.042 0.000 0.636 158 A CB -1.029 17.952 19.000 -0.032 0.000 0.810 158 A HN 0.782 nan 8.150 nan 0.000 0.448 159 I N 0.088 120.630 120.570 -0.046 0.000 2.113 159 I HA -0.341 3.825 4.170 -0.006 0.000 0.242 159 I C 2.946 179.029 176.117 -0.057 0.000 1.064 159 I CA 1.783 63.057 61.300 -0.043 0.000 1.320 159 I CB -1.636 36.342 38.000 -0.036 0.000 1.028 159 I HN 0.394 nan 8.210 nan 0.000 0.406 160 A N 0.594 123.370 122.820 -0.072 0.000 1.902 160 A HA -0.218 4.098 4.320 -0.006 0.000 0.217 160 A C 2.355 179.861 177.584 -0.130 0.000 1.181 160 A CA 1.588 53.560 52.037 -0.109 0.000 0.623 160 A CB -0.509 18.431 19.000 -0.100 0.000 0.818 160 A HN 0.390 nan 8.150 nan 0.000 0.443 161 K N -0.397 119.946 120.400 -0.095 0.000 2.032 161 K HA -0.169 4.147 4.320 -0.006 0.000 0.209 161 K C 2.341 178.876 176.600 -0.109 0.000 1.048 161 K CA 1.680 57.913 56.287 -0.089 0.000 0.927 161 K CB -0.205 32.267 32.500 -0.048 0.000 0.712 161 K HN 0.352 nan 8.250 nan 0.000 0.441 162 K N 0.963 121.313 120.400 -0.083 0.000 2.057 162 K HA -0.068 4.248 4.320 -0.006 0.000 0.206 162 K C 2.126 178.668 176.600 -0.096 0.000 1.050 162 K CA 1.121 57.360 56.287 -0.080 0.000 0.935 162 K CB -0.527 31.944 32.500 -0.048 0.000 0.715 162 K HN 0.101 nan 8.250 nan 0.000 0.439 163 V N 0.512 120.381 119.914 -0.076 0.000 2.358 163 V HA -0.168 3.949 4.120 -0.006 0.000 0.246 163 V C 2.393 178.478 176.094 -0.016 0.000 1.047 163 V CA 1.903 64.189 62.300 -0.023 0.000 1.035 163 V CB -0.255 31.578 31.823 0.017 0.000 0.658 163 V HN 0.312 nan 8.190 nan 0.000 0.452 164 V N 0.233 120.061 119.914 -0.145 0.000 2.295 164 V HA -0.247 3.870 4.120 -0.006 0.000 0.246 164 V C 2.708 178.513 176.094 -0.482 0.000 1.049 164 V CA 2.034 64.205 62.300 -0.216 0.000 1.024 164 V CB -1.070 30.564 31.823 -0.315 0.000 0.648 164 V HN 0.557 nan 8.190 nan 0.000 0.447 165 A N -0.342 122.097 122.820 -0.634 0.000 1.883 165 A HA -0.311 4.006 4.320 -0.006 0.000 0.217 165 A C 2.271 179.519 177.584 -0.561 0.000 1.186 165 A CA 2.250 53.674 52.037 -1.022 0.000 0.624 165 A CB -0.590 18.152 19.000 -0.429 0.000 0.822 165 A HN 0.639 nan 8.150 nan 0.000 0.444 166 E N -0.248 119.794 120.200 -0.262 0.000 2.051 166 E HA -0.143 4.204 4.350 -0.006 0.000 0.192 166 E C 2.133 178.667 176.600 -0.109 0.000 0.991 166 E CA 1.456 57.779 56.400 -0.128 0.000 0.799 166 E CB -0.084 29.572 29.700 -0.073 0.000 0.748 166 E HN 0.563 nan 8.360 nan 0.000 0.449 167 S N 0.282 115.920 115.700 -0.103 0.000 2.387 167 S HA -0.012 4.455 4.470 -0.006 0.000 0.226 167 S C 1.669 176.223 174.600 -0.077 0.000 1.026 167 S CA 0.689 58.836 58.200 -0.089 0.000 0.972 167 S CB 0.029 63.179 63.200 -0.083 0.000 0.814 167 S HN 0.297 nan 8.310 nan 0.000 0.477 168 L N 1.614 122.785 121.223 -0.086 0.000 2.607 168 L HA 0.238 4.575 4.340 -0.006 0.000 0.228 168 L C 1.819 178.840 176.870 0.251 0.000 1.123 168 L CA -0.056 54.827 54.840 0.072 0.000 0.890 168 L CB -0.231 41.927 42.059 0.165 0.000 1.103 168 L HN 0.265 nan 8.230 nan 0.000 0.468 169 L N 2.049 123.372 121.223 0.166 0.000 2.079 169 L HA -0.105 4.231 4.340 -0.006 0.000 0.210 169 L C -0.290 176.681 176.870 0.168 0.000 1.081 169 L CA 2.316 57.323 54.840 0.279 0.000 0.752 169 L CB -1.578 40.582 42.059 0.170 0.000 0.896 169 L HN 0.171 nan 8.230 nan 0.000 0.433 170 P HA -0.180 nan 4.420 nan 0.000 0.217 170 P C 2.130 179.468 177.300 0.063 0.000 1.148 170 P CA 1.258 64.395 63.100 0.061 0.000 0.828 170 P CB -0.026 31.694 31.700 0.033 0.000 0.783 171 L N -1.066 120.210 121.223 0.088 0.000 2.265 171 L HA -0.137 4.199 4.340 -0.006 0.000 0.215 171 L C 2.164 179.060 176.870 0.044 0.000 1.117 171 L CA 1.133 56.015 54.840 0.069 0.000 0.782 171 L CB -0.733 41.381 42.059 0.092 0.000 0.914 171 L HN -0.044 nan 8.230 nan 0.000 0.441 172 K N -0.125 120.305 120.400 0.050 0.000 2.280 172 K HA -0.048 4.269 4.320 -0.006 0.000 0.202 172 K C 1.863 178.458 176.600 -0.008 0.000 1.047 172 K CA 0.805 57.083 56.287 -0.014 0.000 0.942 172 K CB -0.138 32.344 32.500 -0.030 0.000 0.739 172 K HN 0.199 nan 8.250 nan 0.000 0.457 173 S N 0.814 116.521 115.700 0.012 0.000 2.631 173 S HA -0.010 4.457 4.470 -0.006 0.000 0.217 173 S C 0.828 175.431 174.600 0.004 0.000 0.958 173 S CA 0.090 58.294 58.200 0.007 0.000 0.920 173 S CB 0.125 63.333 63.200 0.014 0.000 0.776 173 S HN 0.499 nan 8.310 nan 0.000 0.517 174 T N -0.733 113.824 114.554 0.004 0.000 2.938 174 T HA 0.556 4.902 4.350 -0.006 0.000 0.285 174 T C -0.131 174.567 174.700 -0.004 0.000 1.028 174 T CA -0.852 61.249 62.100 0.003 0.000 1.005 174 T CB 1.152 70.025 68.868 0.008 0.000 1.157 174 T HN -0.187 nan 8.240 nan 0.000 0.550 175 K N 0.462 120.860 120.400 -0.003 0.000 2.576 175 K HA 0.458 4.775 4.320 -0.006 0.000 0.209 175 K C -0.168 176.430 176.600 -0.004 0.000 1.049 175 K CA -0.264 56.020 56.287 -0.006 0.000 1.140 175 K CB -0.478 32.019 32.500 -0.005 0.000 0.871 175 K HN 0.538 nan 8.250 nan 0.000 0.479 176 I N 2.446 123.015 120.570 -0.000 0.000 2.815 176 I HA -0.139 4.028 4.170 -0.006 0.000 0.291 176 I C 0.930 177.047 176.117 -0.001 0.000 1.209 176 I CA 0.494 61.796 61.300 0.003 0.000 1.431 176 I CB 0.616 38.621 38.000 0.009 0.000 1.351 176 I HN 0.341 nan 8.210 nan 0.000 0.585 177 D N 2.165 122.566 120.400 0.002 0.000 2.433 177 D HA 0.079 4.716 4.640 -0.006 0.000 0.211 177 D C -0.146 176.156 176.300 0.004 0.000 1.114 177 D CA -0.022 53.978 54.000 -0.000 0.000 0.837 177 D CB 0.505 41.305 40.800 -0.001 0.000 0.984 177 D HN 0.387 nan 8.370 nan 0.000 0.505 178 T N -0.261 114.297 114.554 0.008 0.000 3.105 178 T HA 0.476 4.822 4.350 -0.006 0.000 0.321 178 T C -1.205 173.502 174.700 0.012 0.000 1.135 178 T CA -0.598 61.509 62.100 0.011 0.000 1.053 178 T CB 2.407 71.283 68.868 0.013 0.000 1.133 178 T HN -0.144 nan 8.240 nan 0.000 0.463 179 V N 4.115 124.038 119.914 0.015 0.000 2.483 179 V HA 0.490 4.607 4.120 -0.006 0.000 0.297 179 V C -0.215 175.882 176.094 0.005 0.000 1.027 179 V CA -0.848 61.461 62.300 0.015 0.000 0.855 179 V CB 1.608 33.454 31.823 0.038 0.000 0.995 179 V HN 0.816 nan 8.190 nan 0.000 0.424 180 I N 5.440 125.989 120.570 -0.035 0.000 2.416 180 I HA 0.252 4.419 4.170 -0.006 0.000 0.288 180 I C -0.007 176.076 176.117 -0.057 0.000 1.051 180 I CA -0.250 61.006 61.300 -0.072 0.000 1.375 180 I CB 0.960 38.842 38.000 -0.196 0.000 1.407 180 I HN 0.395 nan 8.210 nan 0.000 0.516 181 L N 6.868 128.098 121.223 0.012 0.000 2.401 181 L HA 0.235 4.571 4.340 -0.006 0.000 0.283 181 L C 1.163 178.023 176.870 -0.016 0.000 1.151 181 L CA -0.129 54.773 54.840 0.104 0.000 0.942 181 L CB 0.163 42.312 42.059 0.149 0.000 1.283 181 L HN 0.795 nan 8.230 nan 0.000 0.442 182 G N 1.945 110.670 108.800 -0.124 0.000 3.678 182 G HA2 0.225 4.182 3.960 -0.006 0.000 0.287 182 G HA3 0.225 4.182 3.960 -0.006 0.000 0.287 182 G C -0.259 174.543 174.900 -0.164 0.000 1.280 182 G CA -0.108 44.880 45.100 -0.187 0.000 1.118 182 G HN 0.598 nan 8.290 nan 0.000 0.563 183 C N 0.557 119.615 119.300 -0.403 0.000 2.608 183 C HA 0.557 5.014 4.460 -0.006 0.000 0.325 183 C C 1.794 176.596 174.990 -0.314 0.000 1.147 183 C CA 0.140 58.839 59.018 -0.532 0.000 1.359 183 C CB 0.881 27.853 27.740 -1.280 0.000 1.912 183 C HN 0.439 nan 8.230 nan 0.000 0.466 184 T N 0.711 115.221 114.554 -0.073 0.000 3.051 184 T HA -0.115 4.231 4.350 -0.006 0.000 0.269 184 T C 1.095 175.787 174.700 -0.014 0.000 1.127 184 T CA 1.674 63.768 62.100 -0.010 0.000 1.107 184 T CB -0.506 68.386 68.868 0.040 0.000 0.898 184 T HN 0.907 nan 8.240 nan 0.000 0.517 185 H N -0.142 118.903 119.070 -0.042 0.000 2.457 185 H HA 0.150 4.702 4.556 -0.006 0.000 0.294 185 H C 1.549 176.916 175.328 0.064 0.000 1.064 185 H CA 1.322 57.396 56.048 0.044 0.000 1.330 185 H CB -0.453 29.426 29.762 0.194 0.000 1.395 185 H HN 0.574 nan 8.280 nan 0.000 0.541 186 Y N -0.405 119.935 120.300 0.068 0.000 2.439 186 Y HA -0.057 4.490 4.550 -0.006 0.000 0.292 186 Y C -0.652 175.173 175.900 -0.125 0.000 1.130 186 Y CA -0.444 57.658 58.100 0.003 0.000 1.254 186 Y CB -0.755 37.764 38.460 0.099 0.000 1.000 186 Y HN 0.287 nan 8.280 nan 0.000 0.554 187 P HA -0.201 nan 4.420 nan 0.000 0.219 187 P C 1.451 178.585 177.300 -0.277 0.000 1.146 187 P CA 1.175 64.192 63.100 -0.139 0.000 0.808 187 P CB 0.012 31.611 31.700 -0.169 0.000 0.779 188 L N -1.626 119.327 121.223 -0.450 0.000 2.191 188 L HA -0.117 4.220 4.340 -0.006 0.000 0.212 188 L C 1.987 178.624 176.870 -0.389 0.000 1.103 188 L CA 1.707 56.136 54.840 -0.686 0.000 0.769 188 L CB -1.385 39.973 42.059 -1.169 0.000 0.908 188 L HN 0.131 nan 8.230 nan 0.000 0.438 189 L N -1.045 120.026 121.223 -0.253 0.000 2.592 189 L HA -0.040 4.296 4.340 -0.006 0.000 0.227 189 L C 2.321 179.099 176.870 -0.154 0.000 1.127 189 L CA 0.032 54.745 54.840 -0.211 0.000 0.884 189 L CB -0.211 41.611 42.059 -0.395 0.000 1.065 189 L HN 0.193 nan 8.230 nan 0.000 0.457 190 K N 1.349 121.674 120.400 -0.124 0.000 2.044 190 K HA -0.191 4.126 4.320 -0.006 0.000 0.210 190 K C -0.600 175.969 176.600 -0.051 0.000 1.049 190 K CA 1.729 57.973 56.287 -0.072 0.000 0.927 190 K CB -0.664 31.797 32.500 -0.065 0.000 0.713 190 K HN 0.147 nan 8.250 nan 0.000 0.443 191 P HA -0.148 nan 4.420 nan 0.000 0.216 191 P C 1.150 178.439 177.300 -0.018 0.000 1.150 191 P CA 1.316 64.400 63.100 -0.028 0.000 0.837 191 P CB 0.024 31.711 31.700 -0.023 0.000 0.786 192 I N -1.467 119.082 120.570 -0.036 0.000 2.353 192 I HA -0.179 3.987 4.170 -0.006 0.000 0.248 192 I C 2.219 178.334 176.117 -0.003 0.000 1.119 192 I CA 1.219 62.500 61.300 -0.032 0.000 1.417 192 I CB -0.492 37.461 38.000 -0.077 0.000 1.078 192 I HN -0.125 nan 8.210 nan 0.000 0.421 193 I N 0.788 121.339 120.570 -0.032 0.000 2.226 193 I HA -0.278 3.889 4.170 -0.006 0.000 0.245 193 I C 2.400 178.568 176.117 0.084 0.000 1.100 193 I CA 1.501 62.822 61.300 0.036 0.000 1.374 193 I CB -0.357 37.644 38.000 0.002 0.000 1.057 193 I HN 0.229 nan 8.210 nan 0.000 0.413 194 E N 0.698 120.920 120.200 0.038 0.000 2.077 194 E HA -0.203 4.143 4.350 -0.006 0.000 0.193 194 E C 1.914 178.534 176.600 0.033 0.000 0.989 194 E CA 1.106 57.523 56.400 0.029 0.000 0.800 194 E CB -0.090 29.614 29.700 0.008 0.000 0.746 194 E HN 0.454 nan 8.360 nan 0.000 0.452 195 N N 0.278 119.004 118.700 0.044 0.000 2.120 195 N HA -0.119 4.618 4.740 -0.006 0.000 0.188 195 N C 0.749 176.306 175.510 0.078 0.000 1.024 195 N CA 0.593 53.671 53.050 0.047 0.000 0.852 195 N CB -0.426 38.090 38.487 0.049 0.000 1.003 195 N HN 0.024 nan 8.380 nan 0.000 0.424 199 D N -0.226 120.154 120.400 -0.033 0.000 2.371 199 D HA 0.024 4.660 4.640 -0.006 0.000 0.221 199 D C 2.192 178.480 176.300 -0.020 0.000 0.986 199 D CA 1.271 55.258 54.000 -0.022 0.000 0.899 199 D CB 0.076 40.864 40.800 -0.019 0.000 0.902 199 D HN 0.492 nan 8.370 nan 0.000 0.530 200 G N -0.320 108.464 108.800 -0.025 0.000 2.985 200 G HA2 0.124 4.080 3.960 -0.006 0.000 0.209 200 G HA3 0.124 4.080 3.960 -0.006 0.000 0.209 200 G C 0.431 175.321 174.900 -0.016 0.000 1.165 200 G CA -0.037 45.051 45.100 -0.020 0.000 0.776 200 G HN 0.068 nan 8.290 nan 0.000 0.541 201 V N 1.207 121.112 119.914 -0.015 0.000 2.409 201 V HA 0.658 4.775 4.120 -0.006 0.000 0.291 201 V C 0.256 176.350 176.094 0.000 0.000 1.020 201 V CA -1.300 60.996 62.300 -0.007 0.000 0.848 201 V CB 1.244 33.063 31.823 -0.006 0.000 0.990 201 V HN 0.276 nan 8.190 nan 0.000 0.430 202 A N 5.213 128.035 122.820 0.004 0.000 2.396 202 A HA 0.599 4.915 4.320 -0.006 0.000 0.279 202 A C -0.231 177.360 177.584 0.012 0.000 1.165 202 A CA -0.162 51.879 52.037 0.007 0.000 0.824 202 A CB 0.243 19.248 19.000 0.008 0.000 1.100 202 A HN 0.697 nan 8.150 nan 0.000 0.516 203 V N 5.113 125.034 119.914 0.013 0.000 2.370 203 V HA 0.247 4.363 4.120 -0.006 0.000 0.279 203 V C -0.139 175.965 176.094 0.016 0.000 1.029 203 V CA -0.516 61.795 62.300 0.019 0.000 0.870 203 V CB 1.191 33.027 31.823 0.022 0.000 0.984 203 V HN 0.676 nan 8.190 nan 0.000 0.451 204 I N 4.611 125.193 120.570 0.021 0.000 2.312 204 I HA 0.287 4.454 4.170 -0.006 0.000 0.290 204 I C 0.269 176.400 176.117 0.025 0.000 1.008 204 I CA -0.335 60.978 61.300 0.022 0.000 1.226 204 I CB 1.191 39.208 38.000 0.027 0.000 1.371 204 I HN 0.581 nan 8.210 nan 0.000 0.468 205 N N 4.413 123.123 118.700 0.016 0.000 2.469 205 N HA 0.023 4.760 4.740 -0.006 0.000 0.239 205 N C 1.036 176.561 175.510 0.025 0.000 1.053 205 N CA -0.046 53.010 53.050 0.010 0.000 0.937 205 N CB 0.865 39.342 38.487 -0.016 0.000 1.163 205 N HN 0.558 nan 8.380 nan 0.000 0.509 206 S N 1.462 117.188 115.700 0.044 0.000 2.547 206 S HA -0.023 4.444 4.470 -0.006 0.000 0.235 206 S C 1.820 176.457 174.600 0.063 0.000 0.980 206 S CA 0.584 58.824 58.200 0.066 0.000 0.941 206 S CB -0.323 62.941 63.200 0.107 0.000 0.763 206 S HN 0.507 nan 8.310 nan 0.000 0.532 207 G N 1.627 110.455 108.800 0.047 0.000 2.432 207 G HA2 -0.125 3.832 3.960 -0.006 0.000 0.219 207 G HA3 -0.125 3.832 3.960 -0.006 0.000 0.219 207 G C 1.334 176.264 174.900 0.051 0.000 1.135 207 G CA 0.668 45.800 45.100 0.054 0.000 0.767 207 G HN 0.651 nan 8.290 nan 0.000 0.550 208 E N 0.080 120.300 120.200 0.033 0.000 2.031 208 E HA -0.136 4.210 4.350 -0.006 0.000 0.193 208 E C 2.342 178.966 176.600 0.039 0.000 0.994 208 E CA 1.229 57.647 56.400 0.029 0.000 0.800 208 E CB -0.087 29.623 29.700 0.018 0.000 0.752 208 E HN 0.408 nan 8.360 nan 0.000 0.447 209 E N 0.370 120.596 120.200 0.043 0.000 2.150 209 E HA -0.117 4.229 4.350 -0.006 0.000 0.193 209 E C 1.947 178.577 176.600 0.050 0.000 0.985 209 E CA 1.442 57.868 56.400 0.044 0.000 0.814 209 E CB -0.120 29.607 29.700 0.046 0.000 0.752 209 E HN 0.097 nan 8.360 nan 0.000 0.466 210 T N 0.171 114.762 114.554 0.062 0.000 2.652 210 T HA -0.184 4.162 4.350 -0.006 0.000 0.267 210 T C 1.851 176.598 174.700 0.078 0.000 1.039 210 T CA 1.655 63.798 62.100 0.071 0.000 1.153 210 T CB -0.595 68.330 68.868 0.095 0.000 0.863 210 T HN 0.347 nan 8.240 nan 0.000 0.428 211 A N 1.409 124.284 122.820 0.091 0.000 1.908 211 A HA -0.133 4.184 4.320 -0.006 0.000 0.218 211 A C 2.613 180.237 177.584 0.066 0.000 1.181 211 A CA 2.096 54.191 52.037 0.096 0.000 0.627 211 A CB -0.932 18.121 19.000 0.089 0.000 0.818 211 A HN 0.453 nan 8.150 nan 0.000 0.445 212 S N -0.846 114.885 115.700 0.051 0.000 2.382 212 S HA -0.181 4.286 4.470 -0.006 0.000 0.228 212 S C 1.932 176.556 174.600 0.041 0.000 1.027 212 S CA 1.458 59.683 58.200 0.041 0.000 0.991 212 S CB -0.247 62.973 63.200 0.034 0.000 0.823 212 S HN 0.774 nan 8.310 nan 0.000 0.469 213 E N 0.798 121.022 120.200 0.040 0.000 2.106 213 E HA -0.104 4.243 4.350 -0.006 0.000 0.192 213 E C 1.881 178.502 176.600 0.035 0.000 0.984 213 E CA 0.844 57.264 56.400 0.033 0.000 0.806 213 E CB -0.013 29.701 29.700 0.024 0.000 0.750 213 E HN 0.263 nan 8.360 nan 0.000 0.458 214 V N 0.546 120.483 119.914 0.037 0.000 2.287 214 V HA -0.282 3.834 4.120 -0.006 0.000 0.248 214 V C 2.458 178.581 176.094 0.048 0.000 1.053 214 V CA 1.964 64.283 62.300 0.031 0.000 1.027 214 V CB -0.717 31.129 31.823 0.037 0.000 0.646 214 V HN 0.323 nan 8.190 nan 0.000 0.447 215 S N -0.385 115.346 115.700 0.052 0.000 2.359 215 S HA -0.227 4.240 4.470 -0.006 0.000 0.224 215 S C 2.150 176.785 174.600 0.058 0.000 1.035 215 S CA 1.803 60.033 58.200 0.050 0.000 1.018 215 S CB -0.411 62.812 63.200 0.039 0.000 0.876 215 S HN 0.630 nan 8.310 nan 0.000 0.448 216 A N 1.245 124.100 122.820 0.059 0.000 1.883 216 A HA 0.009 4.326 4.320 -0.006 0.000 0.217 216 A C 2.254 179.904 177.584 0.109 0.000 1.186 216 A CA 1.566 53.647 52.037 0.073 0.000 0.624 216 A CB -0.852 18.184 19.000 0.060 0.000 0.822 216 A HN 0.578 nan 8.150 nan 0.000 0.444 217 L N -0.717 120.568 121.223 0.103 0.000 2.093 217 L HA -0.126 4.210 4.340 -0.006 0.000 0.208 217 L C 2.533 179.544 176.870 0.236 0.000 1.085 217 L CA 0.725 55.662 54.840 0.162 0.000 0.755 217 L CB -0.404 41.727 42.059 0.120 0.000 0.904 217 L HN 0.384 nan 8.230 nan 0.000 0.435 218 L N -0.306 121.006 121.223 0.149 0.000 2.046 218 L HA -0.249 4.088 4.340 -0.006 0.000 0.208 218 L C 2.247 179.197 176.870 0.133 0.000 1.077 218 L CA 1.560 56.481 54.840 0.136 0.000 0.747 218 L CB -0.525 41.583 42.059 0.081 0.000 0.896 218 L HN 0.325 nan 8.230 nan 0.000 0.432 219 D N -0.655 119.806 120.400 0.101 0.000 2.117 219 D HA -0.293 4.343 4.640 -0.006 0.000 0.197 219 D C 2.131 178.447 176.300 0.027 0.000 0.987 219 D CA 1.281 55.316 54.000 0.058 0.000 0.829 219 D CB -0.166 40.658 40.800 0.040 0.000 0.961 219 D HN 0.282 nan 8.370 nan 0.000 0.460 220 Y N 0.018 120.283 120.300 -0.058 0.000 2.207 220 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 220 Y C 1.729 177.472 175.900 -0.262 0.000 1.156 220 Y CA 1.909 59.897 58.100 -0.187 0.000 1.182 220 Y CB -0.001 38.282 38.460 -0.295 0.000 0.979 220 Y HN 0.253 nan 8.280 nan 0.000 0.521 221 H N -0.738 118.446 119.070 0.190 0.000 2.517 221 H HA 0.094 4.647 4.556 -0.006 0.000 0.282 221 H C 0.529 175.884 175.328 0.045 0.000 1.023 221 H CA 0.573 56.694 56.048 0.121 0.000 1.169 221 H CB -0.246 29.580 29.762 0.106 0.000 1.454 221 H HN 0.278 nan 8.280 nan 0.000 0.556 222 N N 0.894 119.650 118.700 0.092 0.000 2.738 222 N HA -0.191 4.546 4.740 -0.006 0.000 0.249 222 N C -0.222 175.327 175.510 0.066 0.000 1.047 222 N CA 0.193 53.273 53.050 0.050 0.000 0.707 222 N CB -1.535 36.967 38.487 0.024 0.000 0.937 222 N HN 0.421 nan 8.380 nan 0.000 0.545 223 L N -0.342 120.931 121.223 0.084 0.000 3.168 223 L HA 0.324 4.661 4.340 -0.006 0.000 0.277 223 L C 0.291 177.195 176.870 0.058 0.000 1.245 223 L CA -0.300 54.579 54.840 0.065 0.000 1.035 223 L CB 0.247 42.347 42.059 0.068 0.000 1.399 223 L HN 0.119 nan 8.230 nan 0.000 0.580 224 L N 0.870 122.130 121.223 0.062 0.000 2.313 224 L HA 0.209 4.546 4.340 -0.006 0.000 0.282 224 L C -0.074 176.846 176.870 0.082 0.000 1.092 224 L CA -0.322 54.562 54.840 0.074 0.000 0.831 224 L CB 0.576 42.679 42.059 0.073 0.000 1.159 224 L HN 0.048 nan 8.230 nan 0.000 0.442 225 D N 1.946 122.405 120.400 0.098 0.000 2.362 225 D HA 0.195 4.832 4.640 -0.006 0.000 0.242 225 D C 0.541 176.925 176.300 0.140 0.000 1.132 225 D CA 0.037 54.090 54.000 0.088 0.000 0.907 225 D CB 1.844 42.689 40.800 0.075 0.000 1.195 225 D HN 0.594 nan 8.370 nan 0.000 0.429 226 A N 1.007 123.826 122.820 -0.002 0.000 2.303 226 A HA 0.182 4.498 4.320 -0.006 0.000 0.217 226 A C 0.856 178.093 177.584 -0.579 0.000 1.205 226 A CA 0.341 52.310 52.037 -0.113 0.000 0.875 226 A CB 0.418 19.383 19.000 -0.058 0.000 0.910 226 A HN 0.423 nan 8.150 nan 0.000 0.501 227 T N -0.736 113.494 114.554 -0.539 0.000 2.894 227 T HA 0.399 4.746 4.350 -0.006 0.000 0.309 227 T C -0.972 173.576 174.700 -0.254 0.000 1.208 227 T CA 0.098 61.873 62.100 -0.541 0.000 1.016 227 T CB 1.487 70.213 68.868 -0.237 0.000 1.192 227 T HN 0.182 nan 8.240 nan 0.000 0.491 228 D N 1.403 121.738 120.400 -0.109 0.000 2.340 228 D HA 0.060 4.696 4.640 -0.006 0.000 0.217 228 D C 0.561 176.857 176.300 -0.007 0.000 1.081 228 D CA -0.257 53.763 54.000 0.035 0.000 0.842 228 D CB -0.233 40.649 40.800 0.136 0.000 0.934 228 D HN 0.845 nan 8.370 nan 0.000 0.511 229 E N 0.301 120.478 120.200 -0.037 0.000 2.465 229 E HA 0.249 4.596 4.350 -0.006 0.000 0.260 229 E C 0.473 177.058 176.600 -0.026 0.000 0.980 229 E CA 0.645 57.029 56.400 -0.028 0.000 0.927 229 E CB -0.147 29.532 29.700 -0.035 0.000 0.934 229 E HN 0.153 nan 8.360 nan 0.000 0.459 230 E N 2.243 122.431 120.200 -0.021 0.000 2.868 230 E HA -0.209 4.137 4.350 -0.006 0.000 0.278 230 E C -0.034 176.545 176.600 -0.035 0.000 1.009 230 E CA 1.188 57.575 56.400 -0.020 0.000 0.856 230 E CB -2.500 27.192 29.700 -0.014 0.000 1.428 230 E HN 0.606 nan 8.360 nan 0.000 0.423 231 I N 0.318 120.851 120.570 -0.062 0.000 2.648 231 I HA 0.263 4.429 4.170 -0.006 0.000 0.284 231 I C 0.858 176.878 176.117 -0.161 0.000 1.153 231 I CA 0.612 61.831 61.300 -0.135 0.000 1.426 231 I CB 1.021 38.894 38.000 -0.212 0.000 1.381 231 I HN 0.381 nan 8.210 nan 0.000 0.571 232 E N 5.644 125.760 120.200 -0.141 0.000 2.731 232 E HA 0.232 4.578 4.350 -0.006 0.000 0.248 232 E C -1.049 175.574 176.600 0.039 0.000 1.084 232 E CA -0.619 55.752 56.400 -0.048 0.000 0.776 232 E CB 0.765 30.488 29.700 0.038 0.000 1.404 232 E HN 0.498 nan 8.360 nan 0.000 0.395 233 H N 1.609 120.766 119.070 0.146 0.000 2.790 233 H HA 0.308 4.860 4.556 -0.006 0.000 0.358 233 H C 0.247 175.598 175.328 0.039 0.000 1.103 233 H CA 0.310 56.431 56.048 0.122 0.000 1.426 233 H CB 0.798 30.628 29.762 0.114 0.000 1.424 233 H HN 0.270 nan 8.280 nan 0.000 0.599 234 R N 1.833 122.337 120.500 0.006 0.000 2.575 234 R HA 0.377 4.713 4.340 -0.006 0.000 0.293 234 R C -1.087 174.787 176.300 -0.711 0.000 0.983 234 R CA -0.622 55.248 56.100 -0.383 0.000 0.887 234 R CB 1.531 31.419 30.300 -0.686 0.000 1.184 234 R HN 0.326 nan 8.270 nan 0.000 0.445 235 F N 2.661 122.347 119.950 -0.439 0.000 2.482 235 F HA 0.529 5.053 4.527 -0.005 0.000 0.331 235 F C -0.445 174.980 175.800 -0.626 0.000 1.115 235 F CA -0.671 57.140 58.000 -0.315 0.000 0.955 235 F CB 1.256 40.200 39.000 -0.094 0.000 1.136 235 F HN 0.291 nan 8.300 nan 0.000 0.452 236 F N 0.705 120.628 119.950 -0.045 0.000 2.540 236 F HA 0.650 5.173 4.527 -0.006 0.000 0.317 236 F C 0.068 175.644 175.800 -0.373 0.000 1.104 236 F CA -0.881 56.995 58.000 -0.207 0.000 0.913 236 F CB 2.386 41.255 39.000 -0.219 0.000 1.170 236 F HN 0.311 nan 8.300 nan 0.000 0.450 237 T N -0.587 113.830 114.554 -0.229 0.000 2.916 237 T HA 0.345 4.692 4.350 -0.006 0.000 0.305 237 T C 0.571 175.113 174.700 -0.264 0.000 1.119 237 T CA -0.189 61.752 62.100 -0.266 0.000 1.008 237 T CB 1.471 70.122 68.868 -0.361 0.000 1.129 237 T HN 0.782 nan 8.240 nan 0.000 0.480 238 T N 0.592 115.010 114.554 -0.226 0.000 3.081 238 T HA 0.338 4.684 4.350 -0.006 0.000 0.255 238 T C 1.163 175.826 174.700 -0.063 0.000 1.113 238 T CA 0.451 62.382 62.100 -0.282 0.000 1.082 238 T CB -0.052 68.697 68.868 -0.199 0.000 0.939 238 T HN 0.668 nan 8.240 nan 0.000 0.506 239 G N 1.058 109.887 108.800 0.049 0.000 2.782 239 G HA2 0.451 4.408 3.960 -0.006 0.000 0.201 239 G HA3 0.451 4.408 3.960 -0.006 0.000 0.201 239 G C -0.490 174.528 174.900 0.196 0.000 1.374 239 G CA -0.549 44.637 45.100 0.144 0.000 1.039 239 G HN 0.303 nan 8.290 nan 0.000 0.576 240 S N -0.479 115.300 115.700 0.132 0.000 2.515 240 S HA 0.186 4.652 4.470 -0.006 0.000 0.285 240 S C 1.878 176.548 174.600 0.117 0.000 1.265 240 S CA 0.541 58.799 58.200 0.096 0.000 1.079 240 S CB 0.451 63.690 63.200 0.065 0.000 0.877 240 S HN 0.808 nan 8.310 nan 0.000 0.493 241 T N 2.814 117.422 114.554 0.089 0.000 2.867 241 T HA -0.126 4.221 4.350 -0.006 0.000 0.268 241 T C 1.645 176.392 174.700 0.077 0.000 1.057 241 T CA 1.227 63.369 62.100 0.070 0.000 1.136 241 T CB -0.346 68.546 68.868 0.040 0.000 0.874 241 T HN 0.622 nan 8.240 nan 0.000 0.466 242 Q N 1.104 120.931 119.800 0.045 0.000 2.083 242 Q HA 0.143 4.480 4.340 -0.006 0.000 0.198 242 Q C 2.125 178.135 176.000 0.018 0.000 0.969 242 Q CA 1.347 57.163 55.803 0.022 0.000 0.838 242 Q CB -0.590 28.149 28.738 0.002 0.000 0.900 242 Q HN 0.680 nan 8.270 nan 0.000 0.436 243 I N -0.246 120.342 120.570 0.031 0.000 2.315 243 I HA -0.201 3.966 4.170 -0.006 0.000 0.248 243 I C 1.889 177.991 176.117 -0.025 0.000 1.117 243 I CA 0.849 62.149 61.300 -0.001 0.000 1.404 243 I CB -0.277 37.732 38.000 0.016 0.000 1.071 243 I HN 0.235 nan 8.210 nan 0.000 0.419 244 F N 1.880 121.769 119.950 -0.102 0.000 2.075 244 F HA -0.267 4.257 4.527 -0.006 0.000 0.297 244 F C 2.629 178.293 175.800 -0.225 0.000 1.113 244 F CA 1.866 59.776 58.000 -0.150 0.000 1.218 244 F CB -0.134 38.822 39.000 -0.074 0.000 0.984 244 F HN -0.184 nan 8.300 nan 0.000 0.472 245 K N 0.202 120.680 120.400 0.130 0.000 2.063 245 K HA -0.225 4.091 4.320 -0.006 0.000 0.208 245 K C 1.735 178.234 176.600 -0.168 0.000 1.048 245 K CA 2.042 58.315 56.287 -0.023 0.000 0.928 245 K CB -0.338 32.157 32.500 -0.008 0.000 0.713 245 K HN 0.230 nan 8.250 nan 0.000 0.442 246 D N 0.700 121.012 120.400 -0.147 0.000 2.123 246 D HA -0.181 4.456 4.640 -0.006 0.000 0.196 246 D C 1.906 178.033 176.300 -0.289 0.000 0.992 246 D CA 1.268 55.165 54.000 -0.171 0.000 0.833 246 D CB -0.120 40.609 40.800 -0.118 0.000 0.954 246 D HN 0.317 nan 8.370 nan 0.000 0.455 247 I N 0.867 121.166 120.570 -0.452 0.000 2.193 247 I HA -0.204 3.963 4.170 -0.006 0.000 0.240 247 I C 2.486 178.054 176.117 -0.914 0.000 1.084 247 I CA 0.995 61.821 61.300 -0.791 0.000 1.365 247 I CB -0.209 37.188 38.000 -1.006 0.000 1.064 247 I HN -0.083 nan 8.210 nan 0.000 0.410 248 A N 1.679 124.010 122.820 -0.815 0.000 1.933 248 A HA -0.239 4.078 4.320 -0.006 0.000 0.218 248 A C 2.328 179.654 177.584 -0.429 0.000 1.175 248 A CA 2.004 53.626 52.037 -0.692 0.000 0.628 248 A CB -0.638 17.917 19.000 -0.743 0.000 0.814 248 A HN 0.537 nan 8.150 nan 0.000 0.444 249 K N -0.614 119.587 120.400 -0.331 0.000 2.211 249 K HA -0.193 4.123 4.320 -0.006 0.000 0.203 249 K C 1.453 177.976 176.600 -0.128 0.000 1.050 249 K CA 1.671 57.834 56.287 -0.207 0.000 0.945 249 K CB -0.245 32.164 32.500 -0.152 0.000 0.732 249 K HN 0.358 nan 8.250 nan 0.000 0.451 250 D N 0.821 121.144 120.400 -0.129 0.000 2.106 250 D HA -0.145 4.492 4.640 -0.006 0.000 0.203 250 D C 1.612 177.993 176.300 0.135 0.000 0.977 250 D CA 0.984 54.989 54.000 0.007 0.000 0.844 250 D CB -0.256 40.560 40.800 0.027 0.000 1.002 250 D HN 0.305 nan 8.370 nan 0.000 0.461 251 W N 0.878 122.087 121.300 -0.153 0.000 2.363 251 W HA 0.027 4.684 4.660 -0.006 0.000 0.296 251 W C 2.186 178.608 176.519 -0.163 0.000 1.212 251 W CA 0.461 57.706 57.345 -0.168 0.000 1.260 251 W CB -0.892 28.428 29.460 -0.233 0.000 1.131 251 W HN 0.093 nan 8.180 nan 0.000 0.530 252 L N 0.226 121.470 121.223 0.035 0.000 2.592 252 L HA 0.064 4.400 4.340 -0.006 0.000 0.227 252 L C 0.312 177.166 176.870 -0.027 0.000 1.127 252 L CA -0.078 54.741 54.840 -0.035 0.000 0.884 252 L CB -0.941 41.048 42.059 -0.117 0.000 1.065 252 L HN -0.094 nan 8.230 nan 0.000 0.457 259 V N 2.896 122.804 119.914 -0.011 0.000 2.448 259 V HA 0.505 4.621 4.120 -0.006 0.000 0.295 259 V C -0.175 175.880 176.094 -0.066 0.000 1.025 259 V CA -0.801 61.468 62.300 -0.053 0.000 0.859 259 V CB 1.803 33.597 31.823 -0.049 0.000 0.988 259 V HN 0.857 nan 8.190 nan 0.000 0.431 260 E N 2.209 122.339 120.200 -0.117 0.000 2.191 260 E HA 0.410 4.757 4.350 -0.006 0.000 0.278 260 E C -0.977 175.648 176.600 0.042 0.000 0.972 260 E CA -0.777 55.613 56.400 -0.016 0.000 0.804 260 E CB 1.809 31.505 29.700 -0.006 0.000 1.110 260 E HN 0.750 nan 8.360 nan 0.000 0.394 261 H N 3.208 122.276 119.070 -0.003 0.000 2.646 261 H HA 0.389 4.942 4.556 -0.006 0.000 0.325 261 H C -0.447 174.887 175.328 0.011 0.000 1.075 261 H CA -0.361 55.679 56.048 -0.015 0.000 1.421 261 H CB 0.377 30.131 29.762 -0.014 0.000 1.461 261 H HN 0.498 nan 8.280 nan 0.000 0.525 262 I N 1.070 121.308 120.570 -0.554 0.000 3.042 262 I HA 0.564 4.730 4.170 -0.006 0.000 0.310 262 I C -1.304 174.516 176.117 -0.495 0.000 1.117 262 I CA -1.482 59.585 61.300 -0.388 0.000 1.003 262 I CB 2.158 39.880 38.000 -0.463 0.000 1.228 262 I HN 0.384 nan 8.210 nan 0.000 0.443 263 K N 3.954 124.207 120.400 -0.245 0.000 2.274 263 K HA 0.709 5.025 4.320 -0.006 0.000 0.262 263 K C -1.904 174.606 176.600 -0.150 0.000 0.961 263 K CA -0.356 55.834 56.287 -0.162 0.000 0.833 263 K CB 1.257 33.734 32.500 -0.039 0.000 1.102 263 K HN 0.777 nan 8.250 nan 0.000 0.436 264 L N 3.867 124.991 121.223 -0.166 0.000 2.365 264 L HA 0.681 5.018 4.340 -0.006 0.000 0.273 264 L C 0.627 177.429 176.870 -0.113 0.000 1.000 264 L CA -0.343 54.416 54.840 -0.135 0.000 0.819 264 L CB 1.853 43.799 42.059 -0.188 0.000 1.284 264 L HN 0.977 nan 8.230 nan 0.000 0.418 265 G N 1.482 110.249 108.800 -0.056 0.000 2.552 265 G HA2 0.153 4.110 3.960 -0.006 0.000 0.265 265 G HA3 0.153 4.110 3.960 -0.006 0.000 0.265 265 G C -0.123 174.760 174.900 -0.029 0.000 1.234 265 G CA 0.675 45.753 45.100 -0.037 0.000 0.944 265 G HN 1.363 nan 8.290 nan 0.000 0.568 266 K N 0.000 120.390 120.400 -0.017 0.000 2.780 266 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 266 K CA 0.000 56.288 56.287 0.003 0.000 0.838 266 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 266 K HN 0.000 nan 8.250 nan 0.000 0.543