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 2pmv_1_A DATA FIRST_RESID 7 DATA SEQUENCE ScSVPSAQEP LVNGIQVLME NSVTSSAYPN PSILIAMNLA GAYNLKAQKL DATA SEQUENCE LTYQLMSSDN NDLTIGHLGL TIMALTSScR DPGDKVSILQ RQMENWAPSS DATA SEQUENCE PNAEASAFYG PSLAILALcQ KNSEATLPIA VRFAKTLLAN SSPFNVDTGA DATA SEQUENCE MATLALTcMY NKIPVGSEEG YRSLFGQVLK DIVEKISMKI KDNGIIGDIY DATA SEQUENCE STGLAMQALS VTPEPSKKEW NcKKTTDMIL NEIKQGKFHN PMSIAQILPS DATA SEQUENCE LKGKTYLDVP QVTcSPDXXX XXXXXXXXXX XXTSASNITV IYTINNQLRG DATA SEQUENCE VELLFNETIN VSVKSGSVLL VVLEEAQRKN PMFKFETTMT SWGLVVSSIN DATA SEQUENCE NIAENVNHKT YWQFLSGVTP LNEGVADYIP FNHEHITANF TQY 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.548 174.600 -0.087 0.000 1.055 7 S CA 0.000 58.163 58.200 -0.063 0.000 1.107 7 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 8 c N 2.325 120.875 118.600 -0.083 0.000 3.090 8 c HA 0.663 5.233 4.570 0.000 0.000 0.227 8 c C 0.445 174.502 174.090 -0.055 0.000 1.753 8 c CA -1.132 55.141 56.329 -0.094 0.000 1.152 8 c CB -1.346 41.064 42.510 -0.167 0.000 2.036 8 c HN 0.249 nan 8.230 nan 0.000 0.610 9 S N 0.411 116.089 115.700 -0.037 0.000 2.634 9 S HA 0.525 4.995 4.470 0.000 0.000 0.261 9 S C 0.380 174.969 174.600 -0.019 0.000 1.271 9 S CA -0.350 57.837 58.200 -0.021 0.000 0.985 9 S CB 0.853 64.044 63.200 -0.015 0.000 0.968 9 S HN 0.519 nan 8.310 nan 0.000 0.568 10 V N 3.296 123.203 119.914 -0.011 0.000 2.488 10 V HA 0.204 4.324 4.120 0.000 0.000 0.277 10 V C -2.150 173.941 176.094 -0.005 0.000 1.046 10 V CA -1.596 60.699 62.300 -0.008 0.000 0.986 10 V CB 0.118 31.939 31.823 -0.004 0.000 0.989 10 V HN 0.659 nan 8.190 nan 0.000 0.475 11 P HA 0.048 nan 4.420 nan 0.000 0.260 11 P C -0.101 177.200 177.300 0.002 0.000 1.185 11 P CA 0.229 63.327 63.100 -0.003 0.000 0.763 11 P CB 0.220 31.918 31.700 -0.003 0.000 0.776 12 S N 3.007 118.708 115.700 0.002 0.000 2.962 12 S HA 0.315 4.785 4.470 0.000 0.000 0.320 12 S C 1.039 175.642 174.600 0.005 0.000 1.186 12 S CA 0.745 58.948 58.200 0.005 0.000 1.180 12 S CB -0.842 62.361 63.200 0.005 0.000 1.491 12 S HN 0.653 nan 8.310 nan 0.000 0.556 13 A N 2.672 125.497 122.820 0.008 0.000 2.382 13 A HA 0.049 4.369 4.320 0.000 0.000 0.200 13 A C 1.208 178.799 177.584 0.011 0.000 2.697 13 A CA -0.273 51.768 52.037 0.008 0.000 1.451 13 A CB -0.125 18.878 19.000 0.005 0.000 0.806 13 A HN 0.484 nan 8.150 nan 0.000 0.468 14 Q N 0.206 120.013 119.800 0.012 0.000 2.281 14 Q HA 0.170 4.511 4.340 0.000 0.000 0.215 14 Q C 1.103 177.115 176.000 0.020 0.000 0.867 14 Q CA 0.452 56.265 55.803 0.017 0.000 0.940 14 Q CB 0.554 29.301 28.738 0.015 0.000 1.111 14 Q HN 0.813 nan 8.270 nan 0.000 0.513 15 E N 0.970 121.182 120.200 0.019 0.000 2.097 15 E HA -0.181 4.169 4.350 0.000 0.000 0.196 15 E C -0.935 175.685 176.600 0.034 0.000 1.000 15 E CA 1.159 57.575 56.400 0.026 0.000 0.804 15 E CB -0.603 29.113 29.700 0.026 0.000 0.740 15 E HN 0.261 nan 8.360 nan 0.000 0.454 16 P HA -0.185 nan 4.420 nan 0.000 0.216 16 P C 1.392 178.710 177.300 0.031 0.000 1.150 16 P CA 0.855 63.968 63.100 0.022 0.000 0.843 16 P CB 0.047 31.754 31.700 0.012 0.000 0.787 17 L N -0.514 120.729 121.223 0.033 0.000 1.994 17 L HA -0.142 4.198 4.340 0.000 0.000 0.208 17 L C 2.242 179.140 176.870 0.047 0.000 1.071 17 L CA 1.898 56.763 54.840 0.041 0.000 0.745 17 L CB -1.330 40.754 42.059 0.041 0.000 0.892 17 L HN -0.160 nan 8.230 nan 0.000 0.431 18 V N 0.215 120.153 119.914 0.040 0.000 2.295 18 V HA -0.302 3.818 4.120 0.000 0.000 0.246 18 V C 2.380 178.520 176.094 0.076 0.000 1.049 18 V CA 1.802 64.125 62.300 0.038 0.000 1.024 18 V CB -0.972 30.865 31.823 0.023 0.000 0.648 18 V HN 0.492 nan 8.190 nan 0.000 0.447 19 N N 1.170 119.930 118.700 0.101 0.000 2.094 19 N HA -0.160 4.581 4.740 0.000 0.000 0.191 19 N C 1.936 177.532 175.510 0.143 0.000 1.023 19 N CA 1.850 55.006 53.050 0.177 0.000 0.857 19 N CB -0.910 37.641 38.487 0.106 0.000 1.013 19 N HN 0.539 nan 8.380 nan 0.000 0.426 20 G N 2.298 111.142 108.800 0.073 0.000 2.459 20 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 20 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 20 G C 1.609 176.556 174.900 0.078 0.000 1.183 20 G CA 1.128 46.263 45.100 0.058 0.000 0.776 20 G HN 0.500 nan 8.290 nan 0.000 0.552 21 I N -1.515 119.102 120.570 0.079 0.000 2.361 21 I HA -0.108 4.062 4.170 0.000 0.000 0.251 21 I C 2.526 178.686 176.117 0.073 0.000 1.133 21 I CA 2.005 63.351 61.300 0.076 0.000 1.413 21 I CB -0.537 37.503 38.000 0.066 0.000 1.073 21 I HN 0.279 nan 8.210 nan 0.000 0.424 22 Q N 1.550 121.406 119.800 0.094 0.000 2.061 22 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 22 Q C 2.365 178.449 176.000 0.141 0.000 0.984 22 Q CA 2.735 58.595 55.803 0.096 0.000 0.846 22 Q CB -0.042 28.772 28.738 0.127 0.000 0.902 22 Q HN 0.530 nan 8.270 nan 0.000 0.421 23 V N 1.222 121.254 119.914 0.197 0.000 2.343 23 V HA -0.281 3.839 4.120 0.000 0.000 0.247 23 V C 2.378 178.524 176.094 0.087 0.000 1.051 23 V CA 1.553 63.947 62.300 0.156 0.000 1.036 23 V CB -0.595 31.275 31.823 0.078 0.000 0.654 23 V HN 0.484 nan 8.190 nan 0.000 0.451 24 L N -0.695 120.571 121.223 0.073 0.000 2.012 24 L HA -0.275 4.065 4.340 0.000 0.000 0.210 24 L C 2.482 179.380 176.870 0.045 0.000 1.073 24 L CA 2.493 57.368 54.840 0.058 0.000 0.748 24 L CB -0.278 41.823 42.059 0.070 0.000 0.891 24 L HN 0.404 nan 8.230 nan 0.000 0.431 25 M N -0.520 119.103 119.600 0.039 0.000 2.117 25 M HA -0.255 4.225 4.480 0.000 0.000 0.262 25 M C 1.935 178.240 176.300 0.008 0.000 1.065 25 M CA 1.827 57.134 55.300 0.011 0.000 1.114 25 M CB -0.156 32.440 32.600 -0.007 0.000 1.361 25 M HN 0.247 nan 8.290 nan 0.000 0.408 26 E N 0.157 120.372 120.200 0.025 0.000 2.106 26 E HA -0.172 4.178 4.350 0.000 0.000 0.192 26 E C 1.560 178.174 176.600 0.022 0.000 0.984 26 E CA 0.922 57.335 56.400 0.021 0.000 0.806 26 E CB -0.237 29.492 29.700 0.048 0.000 0.750 26 E HN 0.561 nan 8.360 nan 0.000 0.458 27 N N 0.709 119.428 118.700 0.033 0.000 2.519 27 N HA -0.101 4.639 4.740 0.000 0.000 0.186 27 N C 1.670 177.191 175.510 0.018 0.000 1.062 27 N CA 1.046 54.112 53.050 0.026 0.000 0.910 27 N CB -0.041 38.464 38.487 0.030 0.000 0.958 27 N HN 0.124 nan 8.380 nan 0.000 0.445 28 S N -1.095 114.614 115.700 0.014 0.000 2.562 28 S HA 0.062 4.532 4.470 0.000 0.000 0.221 28 S C 0.742 175.347 174.600 0.009 0.000 0.975 28 S CA -0.297 57.910 58.200 0.012 0.000 0.918 28 S CB -0.071 63.133 63.200 0.006 0.000 0.772 28 S HN -0.116 nan 8.310 nan 0.000 0.531 29 V N 3.615 123.531 119.914 0.004 0.000 2.439 29 V HA 0.482 4.602 4.120 0.000 0.000 0.271 29 V C 0.659 176.755 176.094 0.002 0.000 1.040 29 V CA 0.366 62.666 62.300 -0.001 0.000 1.002 29 V CB -0.019 31.797 31.823 -0.011 0.000 1.000 29 V HN 0.726 nan 8.190 nan 0.000 0.477 30 T N 0.643 115.200 114.554 0.004 0.000 2.787 30 T HA 0.311 4.661 4.350 0.000 0.000 0.297 30 T C 0.839 175.540 174.700 0.002 0.000 1.221 30 T CA -0.069 62.034 62.100 0.005 0.000 1.006 30 T CB 1.640 70.513 68.868 0.009 0.000 1.328 30 T HN 0.249 nan 8.240 nan 0.000 0.509 31 S N 0.581 116.283 115.700 0.003 0.000 2.419 31 S HA -0.060 4.410 4.470 0.000 0.000 0.233 31 S C 2.010 176.608 174.600 -0.005 0.000 1.016 31 S CA 1.453 59.653 58.200 -0.000 0.000 0.974 31 S CB -0.487 62.714 63.200 0.002 0.000 0.786 31 S HN 0.899 nan 8.310 nan 0.000 0.492 32 S N 1.002 116.703 115.700 0.002 0.000 2.502 32 S HA 0.503 4.973 4.470 0.000 0.000 0.215 32 S C 0.835 175.446 174.600 0.018 0.000 1.009 32 S CA 0.038 58.241 58.200 0.005 0.000 0.908 32 S CB -0.183 63.023 63.200 0.009 0.000 0.801 32 S HN 0.451 nan 8.310 nan 0.000 0.505 33 A N 1.803 124.636 122.820 0.021 0.000 2.507 33 A HA 0.337 4.657 4.320 0.000 0.000 0.235 33 A C -0.192 177.429 177.584 0.062 0.000 1.070 33 A CA -0.194 51.871 52.037 0.047 0.000 0.768 33 A CB -0.474 18.547 19.000 0.035 0.000 1.011 33 A HN 0.558 nan 8.150 nan 0.000 0.502 34 Y N 2.856 123.140 120.300 -0.027 0.000 2.496 34 Y HA 0.377 4.927 4.550 0.000 0.000 0.334 34 Y C -2.092 173.780 175.900 -0.047 0.000 1.080 34 Y CA -1.975 56.105 58.100 -0.034 0.000 1.355 34 Y CB 0.252 38.694 38.460 -0.029 0.000 1.193 34 Y HN 0.439 nan 8.280 nan 0.000 0.523 35 P HA -0.019 nan 4.420 nan 0.000 0.263 35 P C -1.022 176.207 177.300 -0.118 0.000 1.247 35 P CA 0.321 63.292 63.100 -0.216 0.000 0.876 35 P CB 0.132 31.664 31.700 -0.279 0.000 0.928 36 N N 5.498 124.225 118.700 0.044 0.000 2.462 36 N HA 0.122 4.862 4.740 0.000 0.000 0.242 36 N C -1.380 174.132 175.510 0.003 0.000 1.010 36 N CA -2.517 50.590 53.050 0.094 0.000 0.939 36 N CB 0.904 39.433 38.487 0.070 0.000 1.127 36 N HN 0.164 nan 8.380 nan 0.000 0.509 37 P HA -0.085 nan 4.420 nan 0.000 0.219 37 P C 0.835 178.098 177.300 -0.060 0.000 1.146 37 P CA 0.952 64.026 63.100 -0.043 0.000 0.808 37 P CB 0.457 32.133 31.700 -0.040 0.000 0.779 38 S N -0.082 115.595 115.700 -0.038 0.000 2.402 38 S HA -0.030 4.440 4.470 0.000 0.000 0.229 38 S C 2.037 176.613 174.600 -0.041 0.000 1.021 38 S CA 0.741 58.917 58.200 -0.039 0.000 0.974 38 S CB -0.819 62.381 63.200 -0.000 0.000 0.800 38 S HN 0.151 nan 8.310 nan 0.000 0.484 39 I N 0.930 121.469 120.570 -0.052 0.000 2.315 39 I HA -0.143 4.027 4.170 0.000 0.000 0.248 39 I C 2.248 178.333 176.117 -0.054 0.000 1.117 39 I CA 0.699 61.967 61.300 -0.054 0.000 1.404 39 I CB -0.217 37.751 38.000 -0.053 0.000 1.071 39 I HN 0.247 nan 8.210 nan 0.000 0.419 40 L N 1.073 122.260 121.223 -0.061 0.000 2.046 40 L HA -0.169 4.171 4.340 0.000 0.000 0.208 40 L C 2.293 179.117 176.870 -0.076 0.000 1.077 40 L CA 1.850 56.648 54.840 -0.071 0.000 0.747 40 L CB -0.435 41.578 42.059 -0.076 0.000 0.896 40 L HN 0.111 nan 8.230 nan 0.000 0.432 41 I N -0.519 120.000 120.570 -0.086 0.000 2.163 41 I HA -0.321 3.849 4.170 0.000 0.000 0.243 41 I C 2.576 178.672 176.117 -0.035 0.000 1.085 41 I CA 1.223 62.465 61.300 -0.096 0.000 1.347 41 I CB -0.707 37.175 38.000 -0.196 0.000 1.044 41 I HN 0.370 nan 8.210 nan 0.000 0.408 42 A N 1.735 124.549 122.820 -0.010 0.000 1.858 42 A HA -0.247 4.073 4.320 0.000 0.000 0.216 42 A C 2.447 180.001 177.584 -0.049 0.000 1.190 42 A CA 2.078 54.116 52.037 0.002 0.000 0.617 42 A CB -0.753 18.245 19.000 -0.002 0.000 0.827 42 A HN 0.549 nan 8.150 nan 0.000 0.443 43 M N -1.154 118.404 119.600 -0.070 0.000 2.159 43 M HA -0.125 4.355 4.480 0.000 0.000 0.263 43 M C 1.401 177.634 176.300 -0.112 0.000 1.063 43 M CA 2.222 57.456 55.300 -0.109 0.000 1.110 43 M CB -0.868 31.671 32.600 -0.102 0.000 1.374 43 M HN 0.206 nan 8.290 nan 0.000 0.411 44 N N 1.556 120.205 118.700 -0.085 0.000 2.188 44 N HA 0.007 4.747 4.740 0.000 0.000 0.184 44 N C 1.884 177.353 175.510 -0.068 0.000 1.018 44 N CA 1.282 54.285 53.050 -0.079 0.000 0.858 44 N CB -0.425 38.019 38.487 -0.071 0.000 0.989 44 N HN 0.444 nan 8.380 nan 0.000 0.426 45 L N 0.172 121.365 121.223 -0.049 0.000 2.217 45 L HA 0.004 4.344 4.340 0.000 0.000 0.211 45 L C 2.161 178.999 176.870 -0.053 0.000 1.107 45 L CA 0.724 55.546 54.840 -0.030 0.000 0.783 45 L CB -0.256 41.809 42.059 0.011 0.000 0.919 45 L HN 0.109 nan 8.230 nan 0.000 0.442 46 A N -0.334 122.435 122.820 -0.086 0.000 2.021 46 A HA 0.317 4.637 4.320 0.000 0.000 0.216 46 A C 1.249 178.734 177.584 -0.164 0.000 1.163 46 A CA 0.871 52.834 52.037 -0.124 0.000 0.676 46 A CB -0.204 18.697 19.000 -0.166 0.000 0.818 46 A HN 0.430 nan 8.150 nan 0.000 0.453 47 G N -1.110 107.588 108.800 -0.169 0.000 3.035 47 G HA2 0.396 4.356 3.960 0.000 0.000 0.674 47 G HA3 0.396 4.356 3.960 0.000 0.000 0.674 47 G C -0.065 174.663 174.900 -0.287 0.000 1.159 47 G CA -0.267 44.730 45.100 -0.171 0.000 1.098 47 G HN 1.470 nan 8.290 nan 0.000 0.473 48 A N 2.348 125.045 122.820 -0.205 0.000 2.531 48 A HA 0.592 4.912 4.320 0.000 0.000 0.236 48 A C 0.948 178.444 177.584 -0.146 0.000 1.062 48 A CA 0.834 52.749 52.037 -0.202 0.000 0.760 48 A CB 0.282 19.220 19.000 -0.103 0.000 0.995 48 A HN 1.032 nan 8.150 nan 0.000 0.501 49 Y N 1.049 121.336 120.300 -0.021 0.000 2.284 49 Y HA 0.075 4.625 4.550 0.000 0.000 0.293 49 Y C 1.497 177.385 175.900 -0.020 0.000 1.140 49 Y CA 0.953 59.042 58.100 -0.018 0.000 1.153 49 Y CB -0.401 38.051 38.460 -0.014 0.000 1.114 49 Y HN 0.776 nan 8.280 nan 0.000 0.521 50 N N 1.583 120.382 118.700 0.166 0.000 2.448 50 N HA 0.098 4.838 4.740 0.000 0.000 0.250 50 N C 0.461 175.986 175.510 0.024 0.000 1.136 50 N CA -0.078 53.017 53.050 0.076 0.000 0.953 50 N CB 0.188 38.712 38.487 0.062 0.000 1.251 50 N HN 0.239 nan 8.380 nan 0.000 0.502 51 L N 2.603 123.835 121.223 0.015 0.000 2.265 51 L HA -0.142 4.198 4.340 0.000 0.000 0.215 51 L C 2.370 179.219 176.870 -0.036 0.000 1.117 51 L CA 0.998 55.827 54.840 -0.017 0.000 0.782 51 L CB -0.216 41.835 42.059 -0.014 0.000 0.914 51 L HN 0.559 nan 8.230 nan 0.000 0.441 52 K N 0.187 120.575 120.400 -0.020 0.000 2.062 52 K HA -0.044 4.276 4.320 0.000 0.000 0.205 52 K C 2.271 178.850 176.600 -0.036 0.000 1.051 52 K CA 1.111 57.383 56.287 -0.026 0.000 0.941 52 K CB -0.115 32.380 32.500 -0.007 0.000 0.719 52 K HN 0.235 nan 8.250 nan 0.000 0.440 53 A N 0.960 123.766 122.820 -0.023 0.000 1.902 53 A HA -0.259 4.061 4.320 0.000 0.000 0.217 53 A C 2.091 179.642 177.584 -0.055 0.000 1.181 53 A CA 1.684 53.704 52.037 -0.027 0.000 0.623 53 A CB -0.619 18.375 19.000 -0.010 0.000 0.818 53 A HN 0.455 nan 8.150 nan 0.000 0.443 54 Q N -0.154 119.608 119.800 -0.064 0.000 2.061 54 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 54 Q C 2.184 178.093 176.000 -0.152 0.000 0.984 54 Q CA 2.261 58.008 55.803 -0.094 0.000 0.846 54 Q CB -0.200 28.485 28.738 -0.087 0.000 0.902 54 Q HN 0.693 nan 8.270 nan 0.000 0.421 55 K N -0.141 120.148 120.400 -0.186 0.000 2.057 55 K HA -0.181 4.139 4.320 0.000 0.000 0.206 55 K C 2.200 178.577 176.600 -0.371 0.000 1.050 55 K CA 1.136 57.210 56.287 -0.354 0.000 0.935 55 K CB -0.224 32.093 32.500 -0.304 0.000 0.715 55 K HN 0.251 nan 8.250 nan 0.000 0.439 56 L N 1.468 122.598 121.223 -0.155 0.000 1.989 56 L HA -0.175 4.165 4.340 0.000 0.000 0.211 56 L C 2.105 178.951 176.870 -0.041 0.000 1.071 56 L CA 1.533 56.346 54.840 -0.045 0.000 0.749 56 L CB -0.890 41.163 42.059 -0.010 0.000 0.890 56 L HN 0.274 nan 8.230 nan 0.000 0.431 57 L N -0.609 120.572 121.223 -0.069 0.000 2.012 57 L HA -0.188 4.152 4.340 0.000 0.000 0.210 57 L C 2.413 179.243 176.870 -0.067 0.000 1.073 57 L CA 2.501 57.304 54.840 -0.061 0.000 0.748 57 L CB -1.362 40.658 42.059 -0.065 0.000 0.891 57 L HN 0.397 nan 8.230 nan 0.000 0.431 58 T N -1.166 113.315 114.554 -0.121 0.000 2.759 58 T HA -0.213 4.137 4.350 0.000 0.000 0.269 58 T C 1.719 176.411 174.700 -0.014 0.000 1.042 58 T CA 1.753 63.781 62.100 -0.119 0.000 1.140 58 T CB -0.365 68.372 68.868 -0.218 0.000 0.864 58 T HN 0.273 nan 8.240 nan 0.000 0.455 59 Y N 1.778 122.051 120.300 -0.044 0.000 2.263 59 Y HA -0.000 4.550 4.550 0.000 0.000 0.292 59 Y C 2.627 178.495 175.900 -0.054 0.000 1.130 59 Y CA 0.137 58.211 58.100 -0.044 0.000 1.179 59 Y CB -0.860 37.578 38.460 -0.036 0.000 0.998 59 Y HN 0.350 nan 8.280 nan 0.000 0.532 60 Q N -0.296 119.562 119.800 0.097 0.000 2.124 60 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 60 Q C 2.169 178.150 176.000 -0.031 0.000 0.977 60 Q CA 1.531 57.338 55.803 0.006 0.000 0.850 60 Q CB -0.321 28.395 28.738 -0.037 0.000 0.901 60 Q HN 0.452 nan 8.270 nan 0.000 0.429 61 L N -0.425 120.780 121.223 -0.029 0.000 2.131 61 L HA -0.085 4.256 4.340 0.000 0.000 0.206 61 L C 2.367 179.222 176.870 -0.025 0.000 1.087 61 L CA 0.674 55.484 54.840 -0.051 0.000 0.767 61 L CB -0.287 41.738 42.059 -0.057 0.000 0.917 61 L HN 0.267 nan 8.230 nan 0.000 0.441 62 M N -0.220 119.389 119.600 0.016 0.000 2.202 62 M HA -0.165 4.315 4.480 0.000 0.000 0.262 62 M C 2.112 178.412 176.300 -0.001 0.000 1.063 62 M CA 1.949 57.264 55.300 0.024 0.000 1.097 62 M CB -0.282 32.367 32.600 0.082 0.000 1.382 62 M HN 0.347 nan 8.290 nan 0.000 0.413 63 S N -0.832 114.863 115.700 -0.008 0.000 2.577 63 S HA 0.111 4.581 4.470 0.000 0.000 0.219 63 S C 0.678 175.252 174.600 -0.044 0.000 0.962 63 S CA -0.368 57.814 58.200 -0.030 0.000 0.921 63 S CB -0.498 62.681 63.200 -0.037 0.000 0.789 63 S HN 0.373 nan 8.310 nan 0.000 0.497 64 S N 1.646 117.313 115.700 -0.054 0.000 2.568 64 S HA 0.209 4.679 4.470 0.000 0.000 0.282 64 S C -0.284 174.284 174.600 -0.053 0.000 1.338 64 S CA -0.573 57.582 58.200 -0.076 0.000 1.045 64 S CB 0.475 63.614 63.200 -0.102 0.000 0.873 64 S HN 0.405 nan 8.310 nan 0.000 0.516 65 D N 0.968 121.338 120.400 -0.051 0.000 2.295 65 D HA 0.138 4.778 4.640 0.000 0.000 0.248 65 D C 0.681 176.971 176.300 -0.017 0.000 1.154 65 D CA -0.435 53.547 54.000 -0.029 0.000 0.857 65 D CB 0.486 41.272 40.800 -0.024 0.000 1.117 65 D HN 0.503 nan 8.370 nan 0.000 0.468 66 N N 3.494 122.189 118.700 -0.007 0.000 2.258 66 N HA -0.183 4.557 4.740 0.000 0.000 0.187 66 N C 0.797 176.320 175.510 0.022 0.000 1.012 66 N CA 0.899 53.952 53.050 0.006 0.000 0.870 66 N CB -0.236 38.254 38.487 0.006 0.000 0.977 66 N HN 0.576 nan 8.380 nan 0.000 0.434 67 N N 0.120 118.831 118.700 0.019 0.000 2.461 67 N HA -0.019 4.721 4.740 0.000 0.000 0.188 67 N C 0.138 175.673 175.510 0.042 0.000 1.134 67 N CA 0.185 53.253 53.050 0.030 0.000 0.878 67 N CB 0.277 38.777 38.487 0.022 0.000 0.972 67 N HN 0.121 nan 8.380 nan 0.000 0.456 68 D N -0.033 120.390 120.400 0.037 0.000 2.367 68 D HA 0.138 4.778 4.640 0.000 0.000 0.207 68 D C -0.041 176.328 176.300 0.115 0.000 1.034 68 D CA 0.270 54.300 54.000 0.050 0.000 0.861 68 D CB 0.590 41.390 40.800 -0.001 0.000 0.943 68 D HN 0.169 nan 8.370 nan 0.000 0.515 69 L N 0.954 122.256 121.223 0.132 0.000 2.322 69 L HA 0.329 4.669 4.340 0.000 0.000 0.279 69 L C 0.961 177.993 176.870 0.270 0.000 1.036 69 L CA -0.653 54.367 54.840 0.299 0.000 0.807 69 L CB 1.609 43.758 42.059 0.149 0.000 1.226 69 L HN -0.120 nan 8.230 nan 0.000 0.433 70 T N -1.748 112.973 114.554 0.278 0.000 2.847 70 T HA 0.343 4.693 4.350 0.000 0.000 0.279 70 T C 1.413 176.104 174.700 -0.016 0.000 0.984 70 T CA -0.648 61.434 62.100 -0.030 0.000 0.988 70 T CB 1.155 69.836 68.868 -0.311 0.000 1.040 70 T HN 0.445 nan 8.240 nan 0.000 0.528 71 I N 1.069 121.617 120.570 -0.037 0.000 2.145 71 I HA -0.186 3.984 4.170 0.000 0.000 0.244 71 I C 2.744 178.822 176.117 -0.065 0.000 1.075 71 I CA 2.087 63.354 61.300 -0.054 0.000 1.332 71 I CB -0.854 37.088 38.000 -0.097 0.000 1.033 71 I HN 0.967 nan 8.210 nan 0.000 0.410 72 G N -1.074 107.680 108.800 -0.076 0.000 2.403 72 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 72 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 72 G C 1.330 176.262 174.900 0.053 0.000 1.154 72 G CA 0.626 45.709 45.100 -0.027 0.000 0.784 72 G HN 0.448 nan 8.290 nan 0.000 0.538 73 H N -0.648 118.440 119.070 0.029 0.000 2.267 73 H HA -0.082 4.474 4.556 0.000 0.000 0.297 73 H C 2.583 177.907 175.328 -0.006 0.000 1.080 73 H CA 0.804 56.870 56.048 0.030 0.000 1.278 73 H CB -0.038 29.747 29.762 0.038 0.000 1.365 73 H HN 0.169 nan 8.280 nan 0.000 0.489 74 L N 0.490 121.799 121.223 0.144 0.000 1.978 74 L HA -0.191 4.149 4.340 0.000 0.000 0.218 74 L C 2.730 179.599 176.870 -0.001 0.000 1.075 74 L CA 2.098 56.966 54.840 0.047 0.000 0.767 74 L CB -1.327 40.747 42.059 0.025 0.000 0.890 74 L HN 0.434 nan 8.230 nan 0.000 0.434 75 G N -1.208 107.577 108.800 -0.025 0.000 2.476 75 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 75 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 75 G C 1.563 176.418 174.900 -0.075 0.000 1.164 75 G CA 0.847 45.906 45.100 -0.067 0.000 0.768 75 G HN 0.305 nan 8.290 nan 0.000 0.560 76 L N 1.057 122.252 121.223 -0.046 0.000 2.046 76 L HA -0.034 4.306 4.340 0.000 0.000 0.208 76 L C 3.140 179.961 176.870 -0.080 0.000 1.077 76 L CA 2.069 56.863 54.840 -0.076 0.000 0.747 76 L CB -1.281 40.778 42.059 -0.001 0.000 0.896 76 L HN 0.213 nan 8.230 nan 0.000 0.432 77 T N -0.640 113.890 114.554 -0.040 0.000 2.821 77 T HA -0.097 4.253 4.350 0.000 0.000 0.267 77 T C 2.056 176.720 174.700 -0.060 0.000 1.046 77 T CA 1.107 63.177 62.100 -0.050 0.000 1.139 77 T CB -0.118 68.729 68.868 -0.035 0.000 0.871 77 T HN 0.200 nan 8.240 nan 0.000 0.454 78 I N 0.735 121.270 120.570 -0.058 0.000 2.226 78 I HA -0.157 4.013 4.170 0.000 0.000 0.245 78 I C 2.525 178.595 176.117 -0.078 0.000 1.100 78 I CA 1.336 62.600 61.300 -0.060 0.000 1.374 78 I CB -0.300 37.666 38.000 -0.057 0.000 1.057 78 I HN 0.242 nan 8.210 nan 0.000 0.413 79 M N 0.009 119.544 119.600 -0.108 0.000 2.175 79 M HA -0.160 4.320 4.480 0.000 0.000 0.264 79 M C 2.522 178.743 176.300 -0.131 0.000 1.063 79 M CA 1.747 56.965 55.300 -0.136 0.000 1.119 79 M CB -0.441 32.032 32.600 -0.213 0.000 1.377 79 M HN 0.311 nan 8.290 nan 0.000 0.415 80 A N 0.771 123.516 122.820 -0.126 0.000 1.877 80 A HA -0.122 4.199 4.320 0.000 0.000 0.216 80 A C 2.092 179.626 177.584 -0.084 0.000 1.186 80 A CA 1.304 53.275 52.037 -0.110 0.000 0.620 80 A CB -0.905 18.037 19.000 -0.097 0.000 0.822 80 A HN 0.422 nan 8.150 nan 0.000 0.443 81 L N -0.728 120.453 121.223 -0.069 0.000 1.989 81 L HA -0.199 4.141 4.340 0.000 0.000 0.211 81 L C 2.839 179.677 176.870 -0.052 0.000 1.071 81 L CA 1.977 56.786 54.840 -0.053 0.000 0.749 81 L CB -1.269 40.767 42.059 -0.039 0.000 0.890 81 L HN 0.360 nan 8.230 nan 0.000 0.431 82 T N -0.443 114.077 114.554 -0.055 0.000 2.685 82 T HA -0.227 4.123 4.350 0.000 0.000 0.268 82 T C 2.008 176.677 174.700 -0.052 0.000 1.034 82 T CA 1.858 63.928 62.100 -0.050 0.000 1.149 82 T CB -0.372 68.464 68.868 -0.053 0.000 0.860 82 T HN 0.562 nan 8.240 nan 0.000 0.449 83 S N 0.529 116.191 115.700 -0.064 0.000 2.507 83 S HA 0.021 4.491 4.470 0.000 0.000 0.235 83 S C 1.839 176.403 174.600 -0.060 0.000 0.988 83 S CA 0.855 59.017 58.200 -0.062 0.000 0.944 83 S CB -0.221 62.934 63.200 -0.075 0.000 0.762 83 S HN 0.276 nan 8.310 nan 0.000 0.526 84 S N -0.211 115.452 115.700 -0.061 0.000 2.557 84 S HA 0.271 4.741 4.470 0.000 0.000 0.223 84 S C 0.332 174.901 174.600 -0.050 0.000 0.969 84 S CA -0.000 58.161 58.200 -0.064 0.000 0.927 84 S CB -0.678 62.476 63.200 -0.077 0.000 0.806 84 S HN 0.688 nan 8.310 nan 0.000 0.489 85 c N 2.799 121.375 118.600 -0.041 0.000 4.350 85 c HA -0.118 4.452 4.570 0.000 0.000 0.302 85 c C 0.320 174.397 174.090 -0.022 0.000 1.390 85 c CA 0.161 56.472 56.329 -0.030 0.000 2.016 85 c CB -2.060 40.434 42.510 -0.027 0.000 1.271 85 c HN 0.430 nan 8.230 nan 0.000 0.760 86 R N 0.656 121.143 120.500 -0.022 0.000 2.562 86 R HA 0.408 4.748 4.340 0.000 0.000 0.298 86 R C -0.248 176.045 176.300 -0.012 0.000 0.961 86 R CA -0.585 55.508 56.100 -0.010 0.000 0.881 86 R CB 1.262 31.559 30.300 -0.006 0.000 1.159 86 R HN 0.412 nan 8.270 nan 0.000 0.450 87 D N 2.762 123.159 120.400 -0.005 0.000 2.425 87 D HA 0.102 4.742 4.640 0.000 0.000 0.247 87 D C -1.543 174.752 176.300 -0.010 0.000 1.147 87 D CA -1.520 52.475 54.000 -0.008 0.000 0.879 87 D CB 1.344 42.141 40.800 -0.005 0.000 1.179 87 D HN 0.172 nan 8.370 nan 0.000 0.456 88 P HA 0.180 nan 4.420 nan 0.000 0.234 88 P C 0.827 178.118 177.300 -0.014 0.000 1.175 88 P CA 0.421 63.510 63.100 -0.018 0.000 0.801 88 P CB 0.206 31.891 31.700 -0.025 0.000 0.891 89 G N 1.103 109.896 108.800 -0.011 0.000 2.684 89 G HA2 -0.474 3.486 3.960 0.000 0.000 0.342 89 G HA3 -0.474 3.486 3.960 0.000 0.000 0.342 89 G C 1.147 176.042 174.900 -0.008 0.000 1.316 89 G CA 1.249 46.344 45.100 -0.009 0.000 0.994 89 G HN 0.254 nan 8.290 nan 0.000 0.541 90 D N 0.398 120.793 120.400 -0.007 0.000 2.347 90 D HA -0.207 4.433 4.640 0.000 0.000 0.189 90 D C 2.485 178.782 176.300 -0.005 0.000 1.020 90 D CA 2.402 56.399 54.000 -0.005 0.000 0.875 90 D CB -0.191 40.606 40.800 -0.006 0.000 0.928 90 D HN 0.656 nan 8.370 nan 0.000 0.454 91 K N -0.338 120.057 120.400 -0.008 0.000 2.103 91 K HA -0.119 4.201 4.320 0.000 0.000 0.207 91 K C 2.279 178.872 176.600 -0.010 0.000 1.048 91 K CA 1.176 57.458 56.287 -0.008 0.000 0.930 91 K CB -0.290 32.203 32.500 -0.013 0.000 0.716 91 K HN 0.192 nan 8.250 nan 0.000 0.444 92 V N 1.495 121.401 119.914 -0.013 0.000 2.427 92 V HA -0.199 3.921 4.120 0.000 0.000 0.248 92 V C 2.297 178.386 176.094 -0.009 0.000 1.051 92 V CA 1.734 64.024 62.300 -0.016 0.000 1.048 92 V CB -0.332 31.481 31.823 -0.018 0.000 0.666 92 V HN 0.264 nan 8.190 nan 0.000 0.456 93 S N 0.110 115.808 115.700 -0.004 0.000 2.356 93 S HA -0.110 4.360 4.470 0.000 0.000 0.223 93 S C 1.906 176.510 174.600 0.006 0.000 1.032 93 S CA 1.686 59.888 58.200 0.002 0.000 1.005 93 S CB -0.326 62.877 63.200 0.004 0.000 0.867 93 S HN 0.501 nan 8.310 nan 0.000 0.449 94 I N 1.074 121.648 120.570 0.006 0.000 2.163 94 I HA -0.194 3.976 4.170 0.000 0.000 0.243 94 I C 2.353 178.477 176.117 0.011 0.000 1.085 94 I CA 0.906 62.212 61.300 0.011 0.000 1.347 94 I CB -0.379 37.627 38.000 0.010 0.000 1.044 94 I HN 0.237 nan 8.210 nan 0.000 0.408 95 L N 0.836 122.060 121.223 0.002 0.000 2.017 95 L HA -0.246 4.094 4.340 0.000 0.000 0.208 95 L C 2.530 179.397 176.870 -0.005 0.000 1.073 95 L CA 1.914 56.749 54.840 -0.007 0.000 0.745 95 L CB -0.848 41.195 42.059 -0.026 0.000 0.894 95 L HN 0.189 nan 8.230 nan 0.000 0.432 96 Q N 0.441 120.239 119.800 -0.003 0.000 2.077 96 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 96 Q C 2.385 178.400 176.000 0.025 0.000 0.989 96 Q CA 2.559 58.365 55.803 0.006 0.000 0.853 96 Q CB -0.347 28.395 28.738 0.007 0.000 0.907 96 Q HN 0.689 nan 8.270 nan 0.000 0.418 97 R N -0.720 119.797 120.500 0.028 0.000 2.148 97 R HA -0.062 4.278 4.340 0.000 0.000 0.223 97 R C 2.068 178.400 176.300 0.054 0.000 1.088 97 R CA 1.353 57.477 56.100 0.039 0.000 0.985 97 R CB -0.334 29.986 30.300 0.032 0.000 0.880 97 R HN 0.326 nan 8.270 nan 0.000 0.451 98 Q N -0.019 119.812 119.800 0.051 0.000 2.119 98 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 98 Q C 2.044 178.115 176.000 0.117 0.000 0.972 98 Q CA 1.237 57.084 55.803 0.075 0.000 0.847 98 Q CB 0.045 28.820 28.738 0.060 0.000 0.903 98 Q HN 0.327 nan 8.270 nan 0.000 0.433 99 M N 0.414 120.067 119.600 0.087 0.000 2.229 99 M HA -0.117 4.364 4.480 0.000 0.000 0.264 99 M C 1.492 177.900 176.300 0.180 0.000 1.063 99 M CA 1.454 56.826 55.300 0.120 0.000 1.114 99 M CB -0.578 32.031 32.600 0.015 0.000 1.387 99 M HN 0.199 nan 8.290 nan 0.000 0.420 100 E N -0.460 119.813 120.200 0.122 0.000 2.409 100 E HA -0.101 4.249 4.350 0.000 0.000 0.198 100 E C 1.316 177.992 176.600 0.125 0.000 1.024 100 E CA 0.384 56.855 56.400 0.118 0.000 0.861 100 E CB -0.091 29.657 29.700 0.079 0.000 0.788 100 E HN 0.472 nan 8.360 nan 0.000 0.521 101 N N -0.464 118.320 118.700 0.140 0.000 2.205 101 N HA -0.004 4.736 4.740 0.000 0.000 0.201 101 N C -0.712 174.883 175.510 0.141 0.000 1.128 101 N CA -0.166 52.951 53.050 0.111 0.000 0.867 101 N CB 0.440 38.979 38.487 0.087 0.000 0.996 101 N HN 0.115 nan 8.380 nan 0.000 0.503 102 W N 1.711 123.028 121.300 0.029 0.000 2.381 102 W HA 0.554 5.214 4.660 0.000 0.000 0.329 102 W C -0.778 175.767 176.519 0.044 0.000 1.157 102 W CA -0.169 57.193 57.345 0.029 0.000 1.240 102 W CB 0.766 30.244 29.460 0.030 0.000 1.199 102 W HN -0.053 nan 8.180 nan 0.000 0.579 103 A N 6.176 128.099 122.820 -1.495 0.000 2.599 103 A HA 0.537 4.858 4.320 0.000 0.000 0.294 103 A C -2.800 173.847 177.584 -1.561 0.000 1.055 103 A CA -1.286 49.871 52.037 -1.465 0.000 0.683 103 A CB 0.935 19.591 19.000 -0.574 0.000 1.278 103 A HN 0.467 nan 8.150 nan 0.000 0.412 104 P HA 0.210 nan 4.420 nan 0.000 0.274 104 P C 0.977 178.074 177.300 -0.337 0.000 1.237 104 P CA 0.285 63.031 63.100 -0.591 0.000 0.793 104 P CB 1.023 32.494 31.700 -0.382 0.000 0.977 105 S N 0.262 115.843 115.700 -0.199 0.000 2.400 105 S HA -0.051 4.419 4.470 0.000 0.000 0.232 105 S C 0.993 175.535 174.600 -0.096 0.000 1.025 105 S CA 1.027 59.152 58.200 -0.125 0.000 0.993 105 S CB -0.746 62.411 63.200 -0.072 0.000 0.808 105 S HN 0.860 nan 8.310 nan 0.000 0.478 106 S N -0.204 115.451 115.700 -0.075 0.000 2.636 106 S HA 0.462 4.933 4.470 0.000 0.000 0.266 106 S C -3.014 171.585 174.600 -0.001 0.000 1.147 106 S CA -0.824 57.352 58.200 -0.041 0.000 0.815 106 S CB 0.973 64.157 63.200 -0.026 0.000 1.119 106 S HN 0.046 nan 8.310 nan 0.000 0.470 107 P HA 0.190 nan 4.420 nan 0.000 0.245 107 P C 0.052 177.393 177.300 0.067 0.000 1.212 107 P CA 0.558 63.687 63.100 0.049 0.000 0.774 107 P CB -0.659 31.056 31.700 0.026 0.000 0.999 108 N N -0.464 118.268 118.700 0.053 0.000 2.204 108 N HA 0.229 4.969 4.740 0.000 0.000 0.219 108 N C 0.308 175.862 175.510 0.074 0.000 1.151 108 N CA -0.362 52.723 53.050 0.058 0.000 0.867 108 N CB 0.348 38.853 38.487 0.030 0.000 1.043 108 N HN 0.031 nan 8.380 nan 0.000 0.516 109 A N 1.959 124.831 122.820 0.087 0.000 2.531 109 A HA 0.010 4.330 4.320 0.000 0.000 0.236 109 A C 0.787 178.463 177.584 0.154 0.000 1.062 109 A CA -0.158 51.932 52.037 0.088 0.000 0.760 109 A CB 0.186 19.213 19.000 0.045 0.000 0.995 109 A HN 0.352 nan 8.150 nan 0.000 0.501 110 E N 2.021 122.304 120.200 0.138 0.000 2.437 110 E HA 0.100 4.450 4.350 0.000 0.000 0.263 110 E C 1.042 177.776 176.600 0.223 0.000 1.030 110 E CA 0.433 56.928 56.400 0.159 0.000 0.934 110 E CB 0.397 30.193 29.700 0.160 0.000 0.943 110 E HN 0.686 nan 8.360 nan 0.000 0.444 111 A N 3.768 126.712 122.820 0.207 0.000 1.917 111 A HA -0.268 4.052 4.320 0.000 0.000 0.219 111 A C 2.174 179.932 177.584 0.290 0.000 1.182 111 A CA 2.653 54.846 52.037 0.259 0.000 0.633 111 A CB -1.053 18.020 19.000 0.121 0.000 0.819 111 A HN 0.843 nan 8.150 nan 0.000 0.448 112 S N -0.182 115.605 115.700 0.144 0.000 2.584 112 S HA 0.183 4.653 4.470 0.000 0.000 0.240 112 S C 1.708 176.392 174.600 0.140 0.000 0.975 112 S CA 1.006 59.270 58.200 0.106 0.000 0.949 112 S CB -0.519 62.637 63.200 -0.072 0.000 0.761 112 S HN 0.906 nan 8.310 nan 0.000 0.536 113 A N 0.696 123.610 122.820 0.157 0.000 2.067 113 A HA 0.209 4.529 4.320 0.000 0.000 0.219 113 A C 1.553 179.147 177.584 0.016 0.000 1.158 113 A CA 0.754 52.822 52.037 0.053 0.000 0.661 113 A CB -0.802 18.166 19.000 -0.053 0.000 0.801 113 A HN 0.590 nan 8.150 nan 0.000 0.452 114 F N -2.677 117.416 119.950 0.238 0.000 2.743 114 F HA 0.089 4.617 4.527 0.000 0.000 0.297 114 F C 1.808 177.736 175.800 0.213 0.000 1.131 114 F CA 0.215 58.371 58.000 0.260 0.000 1.426 114 F CB -0.402 38.722 39.000 0.207 0.000 1.116 114 F HN 0.376 nan 8.300 nan 0.000 0.583 115 Y N 1.070 121.474 120.300 0.173 0.000 2.030 115 Y HA -0.218 4.332 4.550 0.000 0.000 0.274 115 Y C 2.573 178.473 175.900 -0.001 0.000 1.153 115 Y CA 1.818 59.965 58.100 0.078 0.000 1.115 115 Y CB -0.930 37.545 38.460 0.025 0.000 0.969 115 Y HN 0.043 nan 8.280 nan 0.000 0.488 116 G N -0.178 108.761 108.800 0.232 0.000 2.491 116 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 116 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 116 G C -0.557 174.237 174.900 -0.178 0.000 1.180 116 G CA 1.172 46.294 45.100 0.036 0.000 0.774 116 G HN 0.367 nan 8.290 nan 0.000 0.562 117 P HA -0.060 nan 4.420 nan 0.000 0.216 117 P C 2.273 179.199 177.300 -0.625 0.000 1.150 117 P CA 1.722 64.432 63.100 -0.649 0.000 0.843 117 P CB -0.088 31.016 31.700 -0.994 0.000 0.787 118 S N -0.793 114.680 115.700 -0.377 0.000 2.368 118 S HA -0.129 4.341 4.470 0.000 0.000 0.225 118 S C 1.744 176.143 174.600 -0.335 0.000 1.030 118 S CA 1.011 58.987 58.200 -0.372 0.000 0.999 118 S CB -1.046 62.093 63.200 -0.101 0.000 0.844 118 S HN 0.035 nan 8.310 nan 0.000 0.459 119 L N 1.539 122.599 121.223 -0.272 0.000 2.083 119 L HA 0.003 4.343 4.340 0.000 0.000 0.209 119 L C 2.534 179.282 176.870 -0.204 0.000 1.083 119 L CA 1.634 56.353 54.840 -0.203 0.000 0.752 119 L CB -1.491 40.487 42.059 -0.135 0.000 0.899 119 L HN 0.302 nan 8.230 nan 0.000 0.433 120 A N -0.789 121.881 122.820 -0.249 0.000 1.873 120 A HA -0.155 4.165 4.320 0.000 0.000 0.215 120 A C 2.323 179.757 177.584 -0.249 0.000 1.186 120 A CA 1.608 53.507 52.037 -0.229 0.000 0.616 120 A CB -0.642 18.204 19.000 -0.256 0.000 0.823 120 A HN 0.354 nan 8.150 nan 0.000 0.442 121 I N -0.683 119.668 120.570 -0.365 0.000 2.286 121 I HA -0.212 3.958 4.170 0.000 0.000 0.248 121 I C 2.362 178.336 176.117 -0.239 0.000 1.115 121 I CA 0.873 61.968 61.300 -0.342 0.000 1.392 121 I CB -0.140 37.528 38.000 -0.553 0.000 1.065 121 I HN 0.394 nan 8.210 nan 0.000 0.418 122 L N 0.998 122.087 121.223 -0.224 0.000 2.017 122 L HA -0.173 4.167 4.340 0.000 0.000 0.208 122 L C 2.563 179.361 176.870 -0.119 0.000 1.073 122 L CA 2.244 56.995 54.840 -0.147 0.000 0.745 122 L CB -1.014 40.977 42.059 -0.113 0.000 0.894 122 L HN 0.207 nan 8.230 nan 0.000 0.432 123 A N -0.619 122.125 122.820 -0.127 0.000 1.865 123 A HA -0.209 4.111 4.320 0.000 0.000 0.217 123 A C 2.159 179.692 177.584 -0.085 0.000 1.191 123 A CA 2.117 54.092 52.037 -0.103 0.000 0.623 123 A CB -1.031 17.907 19.000 -0.103 0.000 0.826 123 A HN 0.431 nan 8.150 nan 0.000 0.444 124 L N -0.538 120.628 121.223 -0.094 0.000 2.079 124 L HA -0.183 4.157 4.340 0.000 0.000 0.210 124 L C 2.815 179.648 176.870 -0.061 0.000 1.081 124 L CA 1.649 56.446 54.840 -0.072 0.000 0.752 124 L CB -1.431 40.581 42.059 -0.079 0.000 0.896 124 L HN 0.672 nan 8.230 nan 0.000 0.433 125 c N -0.673 117.880 118.600 -0.079 0.000 2.429 125 c HA -0.194 4.376 4.570 0.000 0.000 0.277 125 c C 2.815 176.879 174.090 -0.043 0.000 1.262 125 c CA 0.815 57.106 56.329 -0.063 0.000 1.733 125 c CB -0.644 41.812 42.510 -0.090 0.000 2.010 125 c HN 0.585 nan 8.230 nan 0.000 0.483 126 Q N -0.117 119.654 119.800 -0.049 0.000 2.119 126 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 126 Q C 2.277 178.260 176.000 -0.029 0.000 0.972 126 Q CA 1.298 57.079 55.803 -0.036 0.000 0.847 126 Q CB -0.014 28.698 28.738 -0.043 0.000 0.903 126 Q HN 0.561 nan 8.270 nan 0.000 0.433 127 K N 0.239 120.619 120.400 -0.032 0.000 2.116 127 K HA 0.027 4.347 4.320 0.000 0.000 0.203 127 K C 0.403 176.994 176.600 -0.014 0.000 1.052 127 K CA 0.674 56.947 56.287 -0.024 0.000 0.952 127 K CB 0.134 32.618 32.500 -0.026 0.000 0.729 127 K HN 0.156 nan 8.250 nan 0.000 0.446 128 N N 0.154 118.847 118.700 -0.012 0.000 2.969 128 N HA -0.033 4.708 4.740 0.000 0.000 0.230 128 N C 0.447 175.960 175.510 0.006 0.000 1.397 128 N CA 0.081 53.131 53.050 -0.001 0.000 0.762 128 N CB 0.681 39.169 38.487 0.003 0.000 1.495 128 N HN -0.085 nan 8.380 nan 0.000 0.583 129 S N 1.411 117.116 115.700 0.008 0.000 2.359 129 S HA -0.292 4.178 4.470 0.000 0.000 0.223 129 S C 1.523 176.153 174.600 0.050 0.000 1.039 129 S CA 1.559 59.771 58.200 0.020 0.000 1.042 129 S CB -0.366 62.846 63.200 0.021 0.000 0.915 129 S HN 0.736 nan 8.310 nan 0.000 0.439 130 E N 1.810 122.042 120.200 0.052 0.000 2.110 130 E HA -0.090 4.260 4.350 0.000 0.000 0.193 130 E C 2.027 178.674 176.600 0.079 0.000 0.988 130 E CA 0.961 57.405 56.400 0.074 0.000 0.804 130 E CB -0.532 29.198 29.700 0.051 0.000 0.745 130 E HN 0.702 nan 8.360 nan 0.000 0.458 131 A N -0.177 122.675 122.820 0.053 0.000 2.172 131 A HA -0.067 4.253 4.320 0.000 0.000 0.216 131 A C 2.025 179.642 177.584 0.055 0.000 1.154 131 A CA 1.457 53.524 52.037 0.050 0.000 0.701 131 A CB -0.234 18.785 19.000 0.031 0.000 0.789 131 A HN 0.275 nan 8.150 nan 0.000 0.465 132 T N -0.309 114.278 114.554 0.055 0.000 3.044 132 T HA 0.192 4.542 4.350 0.000 0.000 0.250 132 T C 1.606 176.361 174.700 0.092 0.000 1.081 132 T CA 0.016 62.144 62.100 0.046 0.000 1.040 132 T CB -0.125 68.744 68.868 0.001 0.000 0.962 132 T HN 0.332 nan 8.240 nan 0.000 0.506 133 L N 1.317 122.633 121.223 0.155 0.000 1.971 133 L HA -0.123 4.217 4.340 0.000 0.000 0.215 133 L C -0.537 176.437 176.870 0.174 0.000 1.072 133 L CA 1.941 56.931 54.840 0.249 0.000 0.758 133 L CB -1.468 40.829 42.059 0.396 0.000 0.889 133 L HN 0.166 nan 8.230 nan 0.000 0.433 134 P HA -0.254 nan 4.420 nan 0.000 0.216 134 P C 1.774 179.142 177.300 0.114 0.000 1.167 134 P CA 1.829 64.986 63.100 0.095 0.000 0.914 134 P CB -0.028 31.728 31.700 0.093 0.000 0.793 135 I N -1.226 119.416 120.570 0.121 0.000 2.286 135 I HA -0.264 3.906 4.170 0.000 0.000 0.248 135 I C 2.298 178.535 176.117 0.199 0.000 1.115 135 I CA 1.591 62.979 61.300 0.147 0.000 1.392 135 I CB -0.726 37.327 38.000 0.088 0.000 1.065 135 I HN -0.066 nan 8.210 nan 0.000 0.418 136 A N 0.155 123.079 122.820 0.174 0.000 1.929 136 A HA -0.096 4.224 4.320 0.000 0.000 0.216 136 A C 2.422 180.282 177.584 0.460 0.000 1.176 136 A CA 1.204 53.384 52.037 0.239 0.000 0.628 136 A CB -0.740 18.304 19.000 0.072 0.000 0.816 136 A HN 0.222 nan 8.150 nan 0.000 0.444 137 V N 0.083 120.197 119.914 0.333 0.000 2.295 137 V HA -0.259 3.861 4.120 0.000 0.000 0.246 137 V C 2.662 178.854 176.094 0.164 0.000 1.049 137 V CA 2.375 64.764 62.300 0.148 0.000 1.024 137 V CB -0.754 30.960 31.823 -0.180 0.000 0.648 137 V HN 0.714 nan 8.190 nan 0.000 0.447 138 R N -0.470 120.138 120.500 0.180 0.000 2.091 138 R HA -0.226 4.114 4.340 0.000 0.000 0.238 138 R C 2.180 178.670 176.300 0.317 0.000 1.136 138 R CA 2.157 58.380 56.100 0.203 0.000 0.959 138 R CB -0.541 29.885 30.300 0.209 0.000 0.856 138 R HN 0.463 nan 8.270 nan 0.000 0.437 139 F N 0.749 120.844 119.950 0.242 0.000 2.146 139 F HA -0.025 4.502 4.527 0.000 0.000 0.298 139 F C 2.061 177.998 175.800 0.229 0.000 1.096 139 F CA 1.447 59.626 58.000 0.297 0.000 1.275 139 F CB -0.562 38.554 39.000 0.193 0.000 1.008 139 F HN 0.138 nan 8.300 nan 0.000 0.480 140 A N 0.245 123.220 122.820 0.258 0.000 1.933 140 A HA -0.194 4.126 4.320 0.000 0.000 0.218 140 A C 2.232 179.810 177.584 -0.010 0.000 1.175 140 A CA 1.849 53.954 52.037 0.113 0.000 0.628 140 A CB -0.633 18.574 19.000 0.344 0.000 0.814 140 A HN 0.472 nan 8.150 nan 0.000 0.444 141 K N -1.012 119.410 120.400 0.036 0.000 2.103 141 K HA -0.056 4.264 4.320 0.000 0.000 0.204 141 K C 2.020 178.614 176.600 -0.010 0.000 1.052 141 K CA 1.598 57.887 56.287 0.004 0.000 0.945 141 K CB -0.330 32.183 32.500 0.022 0.000 0.722 141 K HN 0.418 nan 8.250 nan 0.000 0.443 142 T N 1.677 116.252 114.554 0.034 0.000 2.788 142 T HA -0.102 4.248 4.350 0.000 0.000 0.268 142 T C 1.646 176.300 174.700 -0.076 0.000 1.044 142 T CA 0.847 62.999 62.100 0.087 0.000 1.139 142 T CB -0.088 68.965 68.868 0.309 0.000 0.867 142 T HN 0.017 nan 8.240 nan 0.000 0.454 143 L N 0.696 121.715 121.223 -0.340 0.000 2.109 143 L HA 0.176 4.516 4.340 0.000 0.000 0.207 143 L C 2.073 178.742 176.870 -0.335 0.000 1.086 143 L CA 1.166 55.618 54.840 -0.648 0.000 0.760 143 L CB -0.753 40.841 42.059 -0.775 0.000 0.910 143 L HN 0.163 nan 8.230 nan 0.000 0.437 144 L N -0.414 120.691 121.223 -0.196 0.000 2.083 144 L HA -0.082 4.258 4.340 0.000 0.000 0.209 144 L C 2.331 179.148 176.870 -0.087 0.000 1.083 144 L CA 1.974 56.743 54.840 -0.117 0.000 0.752 144 L CB -0.833 41.183 42.059 -0.071 0.000 0.899 144 L HN 0.254 nan 8.230 nan 0.000 0.433 145 A N -1.204 121.574 122.820 -0.070 0.000 2.123 145 A HA -0.045 4.275 4.320 0.000 0.000 0.214 145 A C 1.200 178.773 177.584 -0.018 0.000 1.152 145 A CA 0.345 52.363 52.037 -0.031 0.000 0.728 145 A CB -0.891 18.106 19.000 -0.005 0.000 0.814 145 A HN 0.581 nan 8.150 nan 0.000 0.464 146 N N -0.574 118.100 118.700 -0.042 0.000 2.525 146 N HA 0.220 4.960 4.740 0.000 0.000 0.271 146 N C 0.598 176.108 175.510 0.001 0.000 1.194 146 N CA 0.594 53.650 53.050 0.010 0.000 0.964 146 N CB 0.822 39.306 38.487 -0.006 0.000 1.126 146 N HN -0.007 nan 8.380 nan 0.000 0.452 147 S N -0.014 115.708 115.700 0.036 0.000 2.559 147 S HA 0.149 4.619 4.470 0.000 0.000 0.226 147 S C 0.055 174.686 174.600 0.053 0.000 1.030 147 S CA -0.513 57.705 58.200 0.029 0.000 0.956 147 S CB 0.167 63.380 63.200 0.021 0.000 0.900 147 S HN 0.560 nan 8.310 nan 0.000 0.510 148 S N 4.115 119.864 115.700 0.082 0.000 2.537 148 S HA 0.074 4.544 4.470 0.000 0.000 0.280 148 S C -2.180 172.484 174.600 0.106 0.000 1.335 148 S CA -0.311 57.947 58.200 0.096 0.000 1.025 148 S CB -0.398 62.878 63.200 0.128 0.000 0.836 148 S HN 0.326 nan 8.310 nan 0.000 0.523 149 P HA 0.084 nan 4.420 nan 0.000 0.268 149 P C -0.323 177.078 177.300 0.169 0.000 1.204 149 P CA -0.308 62.862 63.100 0.116 0.000 0.768 149 P CB 0.167 31.917 31.700 0.083 0.000 0.842 150 F N 3.602 123.558 119.950 0.010 0.000 2.608 150 F HA 0.050 4.577 4.527 0.000 0.000 0.380 150 F C 0.680 176.490 175.800 0.016 0.000 1.083 150 F CA 0.260 58.264 58.000 0.007 0.000 1.266 150 F CB -0.047 38.948 39.000 -0.009 0.000 1.076 150 F HN 0.307 nan 8.300 nan 0.000 0.574 151 N N 4.541 122.869 118.700 -0.620 0.000 2.443 151 N HA 0.298 5.038 4.740 0.000 0.000 0.269 151 N C 0.283 175.242 175.510 -0.918 0.000 0.985 151 N CA -0.642 52.089 53.050 -0.530 0.000 0.921 151 N CB 1.436 39.782 38.487 -0.235 0.000 1.195 151 N HN 0.361 nan 8.380 nan 0.000 0.492 152 V N 2.817 122.361 119.914 -0.617 0.000 2.343 152 V HA -0.230 3.890 4.120 0.000 0.000 0.247 152 V C 1.123 177.084 176.094 -0.221 0.000 1.051 152 V CA 1.988 64.032 62.300 -0.427 0.000 1.036 152 V CB -0.666 31.076 31.823 -0.136 0.000 0.654 152 V HN 0.711 nan 8.190 nan 0.000 0.451 153 D N 0.156 120.497 120.400 -0.098 0.000 2.106 153 D HA -0.188 4.452 4.640 0.000 0.000 0.191 153 D C 2.224 178.601 176.300 0.128 0.000 0.997 153 D CA 2.089 56.141 54.000 0.086 0.000 0.834 153 D CB -0.655 40.241 40.800 0.161 0.000 0.956 153 D HN 0.373 nan 8.370 nan 0.000 0.448 154 T N -0.300 114.323 114.554 0.115 0.000 2.746 154 T HA -0.090 4.260 4.350 0.000 0.000 0.267 154 T C 2.105 176.796 174.700 -0.016 0.000 1.039 154 T CA 1.432 63.610 62.100 0.130 0.000 1.142 154 T CB -0.893 68.061 68.868 0.145 0.000 0.866 154 T HN 0.331 nan 8.240 nan 0.000 0.444 155 G N 1.268 109.978 108.800 -0.149 0.000 2.440 155 G HA2 -0.121 3.840 3.960 0.000 0.000 0.218 155 G HA3 -0.121 3.840 3.960 0.000 0.000 0.218 155 G C 1.830 176.741 174.900 0.019 0.000 1.154 155 G CA 1.052 46.153 45.100 0.002 0.000 0.767 155 G HN 0.590 nan 8.290 nan 0.000 0.552 156 A N 0.591 123.389 122.820 -0.038 0.000 1.865 156 A HA -0.040 4.280 4.320 0.000 0.000 0.217 156 A C 2.466 179.999 177.584 -0.085 0.000 1.191 156 A CA 2.277 54.277 52.037 -0.061 0.000 0.623 156 A CB -0.408 18.549 19.000 -0.072 0.000 0.826 156 A HN 0.284 nan 8.150 nan 0.000 0.444 157 M N -0.357 119.164 119.600 -0.132 0.000 2.108 157 M HA -0.146 4.334 4.480 0.000 0.000 0.261 157 M C 2.507 178.754 176.300 -0.087 0.000 1.066 157 M CA 1.670 56.857 55.300 -0.189 0.000 1.107 157 M CB -1.645 30.679 32.600 -0.460 0.000 1.356 157 M HN 0.505 nan 8.290 nan 0.000 0.406 158 A N -0.175 122.642 122.820 -0.005 0.000 1.933 158 A HA -0.169 4.151 4.320 0.000 0.000 0.218 158 A C 2.336 179.959 177.584 0.065 0.000 1.175 158 A CA 2.506 54.610 52.037 0.112 0.000 0.628 158 A CB -1.153 17.941 19.000 0.157 0.000 0.814 158 A HN 0.590 nan 8.150 nan 0.000 0.444 159 T N -1.199 113.363 114.554 0.013 0.000 2.867 159 T HA -0.048 4.302 4.350 0.000 0.000 0.268 159 T C 1.841 176.518 174.700 -0.038 0.000 1.057 159 T CA 1.358 63.449 62.100 -0.015 0.000 1.136 159 T CB -0.497 68.350 68.868 -0.035 0.000 0.874 159 T HN 0.328 nan 8.240 nan 0.000 0.466 160 L N 0.958 122.153 121.223 -0.046 0.000 1.989 160 L HA -0.006 4.334 4.340 0.000 0.000 0.211 160 L C 3.387 180.227 176.870 -0.050 0.000 1.071 160 L CA 1.563 56.376 54.840 -0.045 0.000 0.749 160 L CB -0.955 41.081 42.059 -0.038 0.000 0.890 160 L HN 0.412 nan 8.230 nan 0.000 0.431 161 A N -0.273 122.507 122.820 -0.066 0.000 1.883 161 A HA -0.210 4.110 4.320 0.000 0.000 0.217 161 A C 2.125 179.632 177.584 -0.128 0.000 1.186 161 A CA 1.611 53.580 52.037 -0.114 0.000 0.624 161 A CB -0.658 18.235 19.000 -0.179 0.000 0.822 161 A HN 0.279 nan 8.150 nan 0.000 0.444 162 L N -0.252 120.922 121.223 -0.082 0.000 2.141 162 L HA -0.071 4.269 4.340 0.000 0.000 0.209 162 L C 2.593 179.396 176.870 -0.113 0.000 1.094 162 L CA 2.212 56.965 54.840 -0.145 0.000 0.763 162 L CB -1.478 40.572 42.059 -0.015 0.000 0.908 162 L HN 0.375 nan 8.230 nan 0.000 0.437 163 T N -2.036 112.485 114.554 -0.055 0.000 2.821 163 T HA -0.205 4.146 4.350 0.000 0.000 0.267 163 T C 2.083 176.810 174.700 0.044 0.000 1.046 163 T CA 1.311 63.410 62.100 -0.003 0.000 1.139 163 T CB -0.518 68.333 68.868 -0.028 0.000 0.871 163 T HN 0.479 nan 8.240 nan 0.000 0.454 164 c N 1.787 120.375 118.600 -0.021 0.000 2.413 164 c HA -0.087 4.483 4.570 0.000 0.000 0.277 164 c C 2.655 176.728 174.090 -0.028 0.000 1.228 164 c CA 0.712 57.029 56.329 -0.021 0.000 1.731 164 c CB -1.146 41.331 42.510 -0.054 0.000 2.042 164 c HN 0.400 nan 8.230 nan 0.000 0.468 165 M N -0.402 119.121 119.600 -0.129 0.000 2.086 165 M HA -0.087 4.393 4.480 0.000 0.000 0.261 165 M C 2.091 178.395 176.300 0.008 0.000 1.067 165 M CA 1.731 56.920 55.300 -0.184 0.000 1.116 165 M CB -1.970 30.244 32.600 -0.643 0.000 1.348 165 M HN 0.668 nan 8.290 nan 0.000 0.407 166 Y N 2.090 122.338 120.300 -0.086 0.000 2.181 166 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 166 Y C 1.895 177.863 175.900 0.113 0.000 1.179 166 Y CA 1.796 59.980 58.100 0.140 0.000 1.179 166 Y CB -0.321 38.204 38.460 0.108 0.000 0.973 166 Y HN 0.336 nan 8.280 nan 0.000 0.519 167 N N -0.227 118.569 118.700 0.161 0.000 2.412 167 N HA -0.033 4.707 4.740 0.000 0.000 0.184 167 N C 0.095 175.613 175.510 0.014 0.000 1.101 167 N CA 0.641 53.728 53.050 0.061 0.000 0.881 167 N CB 0.154 38.708 38.487 0.112 0.000 0.969 167 N HN 0.267 nan 8.380 nan 0.000 0.459 168 K N 1.140 121.558 120.400 0.031 0.000 3.010 168 K HA 0.256 4.576 4.320 0.000 0.000 0.211 168 K C -0.256 176.371 176.600 0.044 0.000 1.146 168 K CA -0.417 55.886 56.287 0.027 0.000 1.070 168 K CB 0.721 33.237 32.500 0.027 0.000 0.908 168 K HN -0.034 nan 8.250 nan 0.000 0.463 169 I N 3.280 123.865 120.570 0.024 0.000 2.494 169 I HA 0.089 4.259 4.170 0.000 0.000 0.289 169 I C -1.984 174.116 176.117 -0.029 0.000 1.106 169 I CA -2.559 58.755 61.300 0.023 0.000 1.369 169 I CB -0.311 37.674 38.000 -0.025 0.000 1.410 169 I HN -0.110 nan 8.210 nan 0.000 0.523 170 P HA -0.032 nan 4.420 nan 0.000 0.260 170 P C -0.062 177.196 177.300 -0.071 0.000 1.172 170 P CA -0.066 63.006 63.100 -0.047 0.000 0.760 170 P CB 0.291 31.962 31.700 -0.050 0.000 0.773 171 V N 3.630 123.514 119.914 -0.051 0.000 2.617 171 V HA 0.194 4.314 4.120 0.000 0.000 0.304 171 V C 1.721 177.780 176.094 -0.059 0.000 1.040 171 V CA 2.088 64.357 62.300 -0.051 0.000 1.149 171 V CB -0.051 31.751 31.823 -0.035 0.000 0.914 171 V HN 1.063 nan 8.190 nan 0.000 0.487 172 G N 4.533 113.294 108.800 -0.065 0.000 2.454 172 G HA2 -0.286 3.674 3.960 0.000 0.000 0.225 172 G HA3 -0.286 3.674 3.960 0.000 0.000 0.225 172 G C 0.861 175.706 174.900 -0.092 0.000 1.138 172 G CA 0.351 45.413 45.100 -0.064 0.000 0.667 172 G HN 1.061 nan 8.290 nan 0.000 0.512 173 S N 2.156 117.781 115.700 -0.126 0.000 4.139 173 S HA 0.431 4.901 4.470 0.000 0.000 0.215 173 S C 0.425 174.863 174.600 -0.271 0.000 1.390 173 S CA 0.115 58.192 58.200 -0.205 0.000 0.885 173 S CB -0.116 62.944 63.200 -0.234 0.000 1.560 173 S HN 0.348 nan 8.310 nan 0.000 0.449 174 E N 2.572 122.657 120.200 -0.192 0.000 2.462 174 E HA 0.092 4.442 4.350 0.000 0.000 0.255 174 E C -0.098 176.420 176.600 -0.137 0.000 1.311 174 E CA -0.064 56.240 56.400 -0.160 0.000 1.629 174 E CB 0.179 29.823 29.700 -0.095 0.000 1.510 174 E HN 0.701 nan 8.360 nan 0.000 0.438 175 E N 0.567 120.657 120.200 -0.182 0.000 2.884 175 E HA 0.230 4.580 4.350 0.000 0.000 0.221 175 E C 0.537 177.203 176.600 0.111 0.000 1.137 175 E CA -0.389 55.993 56.400 -0.031 0.000 1.160 175 E CB -0.184 29.477 29.700 -0.065 0.000 1.385 175 E HN 0.447 nan 8.360 nan 0.000 0.442 176 G N 2.571 111.404 108.800 0.056 0.000 2.225 176 G HA2 -0.361 3.599 3.960 0.000 0.000 0.272 176 G HA3 -0.361 3.599 3.960 0.000 0.000 0.272 176 G C 0.487 175.425 174.900 0.062 0.000 0.996 176 G CA 0.959 46.092 45.100 0.054 0.000 0.710 176 G HN 0.545 nan 8.290 nan 0.000 0.522 177 Y N -0.104 120.076 120.300 -0.201 0.000 2.128 177 Y HA -0.101 4.449 4.550 0.000 0.000 0.284 177 Y C 2.844 178.468 175.900 -0.459 0.000 1.154 177 Y CA 1.753 59.595 58.100 -0.430 0.000 1.149 177 Y CB -0.566 37.745 38.460 -0.248 0.000 0.976 177 Y HN 0.419 nan 8.280 nan 0.000 0.505 178 R N -0.368 120.156 120.500 0.041 0.000 2.081 178 R HA -0.175 4.165 4.340 0.000 0.000 0.235 178 R C 2.650 179.036 176.300 0.144 0.000 1.131 178 R CA 1.492 57.647 56.100 0.092 0.000 0.960 178 R CB -0.400 29.879 30.300 -0.035 0.000 0.856 178 R HN 0.296 nan 8.270 nan 0.000 0.436 179 S N 0.450 116.182 115.700 0.053 0.000 2.356 179 S HA -0.137 4.333 4.470 0.000 0.000 0.223 179 S C 1.966 176.585 174.600 0.031 0.000 1.032 179 S CA 1.147 59.380 58.200 0.056 0.000 1.005 179 S CB -0.313 62.899 63.200 0.020 0.000 0.867 179 S HN 0.433 nan 8.310 nan 0.000 0.449 180 L N -0.189 120.986 121.223 -0.080 0.000 1.970 180 L HA -0.097 4.243 4.340 0.000 0.000 0.212 180 L C 2.341 179.225 176.870 0.022 0.000 1.071 180 L CA 2.113 56.882 54.840 -0.118 0.000 0.751 180 L CB -0.639 41.225 42.059 -0.324 0.000 0.889 180 L HN 0.364 nan 8.230 nan 0.000 0.432 181 F N 0.080 120.112 119.950 0.137 0.000 2.134 181 F HA -0.113 4.414 4.527 0.000 0.000 0.299 181 F C 2.572 178.444 175.800 0.119 0.000 1.097 181 F CA 1.015 59.108 58.000 0.155 0.000 1.264 181 F CB -1.785 37.369 39.000 0.256 0.000 1.001 181 F HN 0.099 nan 8.300 nan 0.000 0.479 182 G N -1.030 107.999 108.800 0.381 0.000 2.440 182 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 182 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 182 G C 1.581 176.517 174.900 0.061 0.000 1.154 182 G CA 0.974 46.172 45.100 0.163 0.000 0.767 182 G HN 0.295 nan 8.290 nan 0.000 0.552 183 Q N 0.279 120.127 119.800 0.079 0.000 2.016 183 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 183 Q C 2.716 178.722 176.000 0.009 0.000 0.978 183 Q CA 1.468 57.289 55.803 0.030 0.000 0.833 183 Q CB -0.686 28.065 28.738 0.021 0.000 0.895 183 Q HN 0.263 nan 8.270 nan 0.000 0.427 184 V N 0.533 120.468 119.914 0.034 0.000 2.407 184 V HA -0.245 3.875 4.120 0.000 0.000 0.248 184 V C 2.292 178.380 176.094 -0.010 0.000 1.055 184 V CA 1.539 63.843 62.300 0.008 0.000 1.049 184 V CB -0.553 31.295 31.823 0.042 0.000 0.662 184 V HN 0.323 nan 8.190 nan 0.000 0.455 185 L N -0.562 120.661 121.223 -0.001 0.000 2.056 185 L HA -0.136 4.204 4.340 0.000 0.000 0.207 185 L C 2.702 179.531 176.870 -0.069 0.000 1.078 185 L CA 1.382 56.193 54.840 -0.049 0.000 0.749 185 L CB -0.609 41.382 42.059 -0.113 0.000 0.901 185 L HN 0.186 nan 8.230 nan 0.000 0.433 186 K N 0.271 120.632 120.400 -0.065 0.000 2.063 186 K HA -0.242 4.078 4.320 0.000 0.000 0.208 186 K C 1.698 178.252 176.600 -0.077 0.000 1.048 186 K CA 1.799 58.047 56.287 -0.065 0.000 0.928 186 K CB -0.362 32.111 32.500 -0.044 0.000 0.713 186 K HN 0.227 nan 8.250 nan 0.000 0.442 187 D N 0.263 120.616 120.400 -0.077 0.000 2.087 187 D HA -0.131 4.509 4.640 0.000 0.000 0.192 187 D C 2.026 178.232 176.300 -0.156 0.000 0.993 187 D CA 1.527 55.463 54.000 -0.106 0.000 0.828 187 D CB -0.090 40.656 40.800 -0.091 0.000 0.968 187 D HN 0.199 nan 8.370 nan 0.000 0.448 188 I N -0.286 120.211 120.570 -0.121 0.000 2.286 188 I HA -0.219 3.951 4.170 0.000 0.000 0.248 188 I C 2.314 178.358 176.117 -0.120 0.000 1.115 188 I CA 0.451 61.684 61.300 -0.112 0.000 1.392 188 I CB -0.098 37.910 38.000 0.014 0.000 1.065 188 I HN 0.002 nan 8.210 nan 0.000 0.418 189 V N 0.293 120.147 119.914 -0.099 0.000 2.407 189 V HA -0.222 3.898 4.120 0.000 0.000 0.248 189 V C 2.488 178.508 176.094 -0.123 0.000 1.055 189 V CA 1.579 63.820 62.300 -0.098 0.000 1.049 189 V CB -0.647 31.123 31.823 -0.088 0.000 0.662 189 V HN 0.374 nan 8.190 nan 0.000 0.455 190 E N 0.680 120.796 120.200 -0.141 0.000 2.077 190 E HA -0.188 4.162 4.350 0.000 0.000 0.193 190 E C 2.261 178.733 176.600 -0.213 0.000 0.989 190 E CA 1.263 57.576 56.400 -0.145 0.000 0.800 190 E CB -0.226 29.393 29.700 -0.135 0.000 0.746 190 E HN 0.608 nan 8.360 nan 0.000 0.452 191 K N 0.031 120.204 120.400 -0.378 0.000 2.155 191 K HA 0.021 4.341 4.320 0.000 0.000 0.203 191 K C 2.312 178.687 176.600 -0.375 0.000 1.052 191 K CA 0.527 56.421 56.287 -0.655 0.000 0.948 191 K CB 0.028 31.612 32.500 -1.526 0.000 0.728 191 K HN 0.103 nan 8.250 nan 0.000 0.448 192 I N 0.806 121.300 120.570 -0.126 0.000 2.163 192 I HA -0.172 3.998 4.170 0.000 0.000 0.240 192 I C 1.572 177.681 176.117 -0.013 0.000 1.081 192 I CA 0.358 61.725 61.300 0.112 0.000 1.353 192 I CB -0.079 37.946 38.000 0.042 0.000 1.054 192 I HN 0.041 nan 8.210 nan 0.000 0.407 193 S N 0.787 116.440 115.700 -0.079 0.000 2.580 193 S HA 0.022 4.492 4.470 0.000 0.000 0.266 193 S C 1.087 175.666 174.600 -0.035 0.000 1.354 193 S CA 0.395 58.557 58.200 -0.062 0.000 1.008 193 S CB 0.355 63.525 63.200 -0.051 0.000 0.898 193 S HN 0.463 nan 8.310 nan 0.000 0.555 194 M N 0.009 119.606 119.600 -0.006 0.000 2.939 194 M HA -0.163 4.317 4.480 0.000 0.000 0.194 194 M C -0.451 175.861 176.300 0.021 0.000 0.617 194 M CA 1.570 56.870 55.300 0.001 0.000 0.734 194 M CB -1.552 31.031 32.600 -0.027 0.000 2.637 194 M HN 0.525 nan 8.290 nan 0.000 0.316 195 K N 0.971 121.394 120.400 0.037 0.000 2.438 195 K HA 0.540 4.860 4.320 0.000 0.000 0.206 195 K C 0.053 176.682 176.600 0.049 0.000 1.081 195 K CA 0.077 56.404 56.287 0.067 0.000 1.053 195 K CB 0.600 33.177 32.500 0.129 0.000 0.908 195 K HN 0.609 nan 8.250 nan 0.000 0.556 196 I N 2.954 123.547 120.570 0.040 0.000 2.347 196 I HA 0.030 4.200 4.170 0.000 0.000 0.294 196 I C 0.348 176.508 176.117 0.071 0.000 1.090 196 I CA -0.300 61.035 61.300 0.058 0.000 1.314 196 I CB 0.372 38.417 38.000 0.076 0.000 1.423 196 I HN -0.293 nan 8.210 nan 0.000 0.503 197 K N 4.103 124.545 120.400 0.069 0.000 2.187 197 K HA 0.035 4.355 4.320 0.000 0.000 0.247 197 K C 0.749 177.390 176.600 0.069 0.000 1.019 197 K CA 0.038 56.361 56.287 0.060 0.000 0.893 197 K CB 0.414 32.944 32.500 0.050 0.000 1.025 197 K HN 0.369 nan 8.250 nan 0.000 0.500 198 D N 0.121 120.553 120.400 0.053 0.000 2.234 198 D HA -0.117 4.523 4.640 0.000 0.000 0.205 198 D C 0.967 177.296 176.300 0.048 0.000 0.962 198 D CA 0.881 54.911 54.000 0.050 0.000 0.855 198 D CB -0.214 40.608 40.800 0.036 0.000 0.951 198 D HN 0.551 nan 8.370 nan 0.000 0.500 199 N N -0.001 118.727 118.700 0.046 0.000 2.512 199 N HA -0.018 4.722 4.740 0.000 0.000 0.183 199 N C 1.466 177.010 175.510 0.057 0.000 1.073 199 N CA 1.279 54.355 53.050 0.043 0.000 0.911 199 N CB -0.088 38.421 38.487 0.036 0.000 0.964 199 N HN 0.212 nan 8.380 nan 0.000 0.447 200 G N -0.587 108.262 108.800 0.081 0.000 2.238 200 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 200 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 200 G C -0.004 174.979 174.900 0.138 0.000 0.996 200 G CA -0.031 45.140 45.100 0.117 0.000 0.632 200 G HN 0.320 nan 8.290 nan 0.000 0.503 201 I N 1.626 122.252 120.570 0.094 0.000 2.892 201 I HA 0.279 4.450 4.170 0.000 0.000 0.287 201 I C 0.620 176.785 176.117 0.079 0.000 1.205 201 I CA 0.438 61.784 61.300 0.077 0.000 1.409 201 I CB 0.660 38.683 38.000 0.040 0.000 1.367 201 I HN 0.049 nan 8.210 nan 0.000 0.597 202 I N 4.895 125.500 120.570 0.059 0.000 2.495 202 I HA 0.330 4.500 4.170 0.000 0.000 0.277 202 I C 0.690 176.819 176.117 0.020 0.000 1.045 202 I CA -0.106 61.212 61.300 0.029 0.000 1.135 202 I CB 0.974 38.964 38.000 -0.017 0.000 1.241 202 I HN 0.951 nan 8.210 nan 0.000 0.469 203 G N 6.180 114.997 108.800 0.028 0.000 4.315 203 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 203 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 203 G C -0.400 174.506 174.900 0.011 0.000 1.649 203 G CA 0.506 45.619 45.100 0.021 0.000 1.108 203 G HN 0.751 nan 8.290 nan 0.000 0.667 204 D N -0.392 120.008 120.400 0.000 0.000 2.652 204 D HA 0.604 5.244 4.640 0.000 0.000 0.285 204 D C 1.595 177.864 176.300 -0.052 0.000 1.173 204 D CA -0.132 53.852 54.000 -0.027 0.000 0.981 204 D CB 0.283 41.066 40.800 -0.029 0.000 1.440 204 D HN 1.045 nan 8.370 nan 0.000 0.485 205 I N -2.315 118.152 120.570 -0.172 0.000 2.226 205 I HA -0.186 3.984 4.170 0.000 0.000 0.245 205 I C 1.122 177.155 176.117 -0.140 0.000 1.100 205 I CA 0.983 62.146 61.300 -0.228 0.000 1.374 205 I CB -0.685 36.988 38.000 -0.545 0.000 1.057 205 I HN 0.254 nan 8.210 nan 0.000 0.413 206 Y N 1.755 122.122 120.300 0.112 0.000 2.578 206 Y HA 0.025 4.575 4.550 0.000 0.000 0.297 206 Y C 2.503 178.497 175.900 0.156 0.000 1.176 206 Y CA 0.410 58.617 58.100 0.179 0.000 1.315 206 Y CB -0.676 37.810 38.460 0.045 0.000 1.031 206 Y HN 0.431 nan 8.280 nan 0.000 0.524 207 S N -3.772 112.035 115.700 0.180 0.000 2.578 207 S HA 0.026 4.496 4.470 0.000 0.000 0.228 207 S C 1.534 176.188 174.600 0.089 0.000 1.022 207 S CA 0.218 58.492 58.200 0.123 0.000 0.967 207 S CB -0.387 62.840 63.200 0.046 0.000 0.914 207 S HN 0.194 nan 8.310 nan 0.000 0.515 208 T N 2.186 116.801 114.554 0.100 0.000 2.821 208 T HA 0.057 4.407 4.350 0.000 0.000 0.267 208 T C 1.989 176.725 174.700 0.059 0.000 1.046 208 T CA 1.571 63.717 62.100 0.075 0.000 1.139 208 T CB -0.948 67.981 68.868 0.101 0.000 0.871 208 T HN 0.599 nan 8.240 nan 0.000 0.454 209 G N 1.751 110.598 108.800 0.078 0.000 2.459 209 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 209 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 209 G C 1.474 176.355 174.900 -0.031 0.000 1.183 209 G CA 0.551 45.661 45.100 0.018 0.000 0.776 209 G HN 0.444 nan 8.290 nan 0.000 0.552 210 L N 0.747 121.961 121.223 -0.015 0.000 2.042 210 L HA -0.095 4.245 4.340 0.000 0.000 0.210 210 L C 3.418 180.230 176.870 -0.097 0.000 1.076 210 L CA 1.048 55.840 54.840 -0.079 0.000 0.749 210 L CB -0.461 41.591 42.059 -0.013 0.000 0.893 210 L HN 0.321 nan 8.230 nan 0.000 0.432 211 A N -0.160 122.617 122.820 -0.072 0.000 1.933 211 A HA -0.211 4.109 4.320 0.000 0.000 0.218 211 A C 2.303 179.764 177.584 -0.204 0.000 1.175 211 A CA 1.636 53.595 52.037 -0.129 0.000 0.628 211 A CB -0.449 18.482 19.000 -0.116 0.000 0.814 211 A HN 0.363 nan 8.150 nan 0.000 0.444 212 M N -0.979 118.548 119.600 -0.120 0.000 2.159 212 M HA -0.213 4.267 4.480 0.000 0.000 0.263 212 M C 2.396 178.657 176.300 -0.065 0.000 1.063 212 M CA 1.530 56.794 55.300 -0.060 0.000 1.110 212 M CB -0.440 32.220 32.600 0.099 0.000 1.374 212 M HN 0.489 nan 8.290 nan 0.000 0.411 213 Q N 0.198 119.938 119.800 -0.101 0.000 2.046 213 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 213 Q C 2.375 178.309 176.000 -0.109 0.000 0.975 213 Q CA 1.652 57.388 55.803 -0.112 0.000 0.836 213 Q CB -0.299 28.316 28.738 -0.206 0.000 0.896 213 Q HN 0.591 nan 8.270 nan 0.000 0.428 214 A N 1.143 123.880 122.820 -0.139 0.000 1.883 214 A HA -0.187 4.133 4.320 0.000 0.000 0.217 214 A C 2.100 179.596 177.584 -0.146 0.000 1.186 214 A CA 1.293 53.253 52.037 -0.128 0.000 0.624 214 A CB -0.834 18.093 19.000 -0.122 0.000 0.822 214 A HN 0.299 nan 8.150 nan 0.000 0.444 215 L N 0.510 121.581 121.223 -0.252 0.000 2.131 215 L HA -0.161 4.179 4.340 0.000 0.000 0.210 215 L C 2.598 179.433 176.870 -0.058 0.000 1.092 215 L CA 1.477 56.131 54.840 -0.311 0.000 0.759 215 L CB -0.422 41.070 42.059 -0.944 0.000 0.903 215 L HN 0.534 nan 8.230 nan 0.000 0.435 216 S N -2.077 113.639 115.700 0.027 0.000 2.561 216 S HA 0.015 4.485 4.470 0.000 0.000 0.225 216 S C 1.462 176.095 174.600 0.054 0.000 0.977 216 S CA 0.149 58.424 58.200 0.124 0.000 0.926 216 S CB 0.407 63.693 63.200 0.143 0.000 0.769 216 S HN 0.203 nan 8.310 nan 0.000 0.533 217 V N 1.828 121.746 119.914 0.005 0.000 3.562 217 V HA 0.110 4.230 4.120 0.000 0.000 0.270 217 V C 0.709 176.786 176.094 -0.028 0.000 1.418 217 V CA 0.803 63.100 62.300 -0.004 0.000 1.033 217 V CB 0.236 32.050 31.823 -0.015 0.000 0.820 217 V HN 0.652 nan 8.190 nan 0.000 0.441 218 T N 0.468 114.989 114.554 -0.055 0.000 2.940 218 T HA 0.112 4.462 4.350 0.000 0.000 0.309 218 T C -0.940 173.703 174.700 -0.096 0.000 1.056 218 T CA -0.771 61.271 62.100 -0.097 0.000 1.137 218 T CB 0.729 69.534 68.868 -0.105 0.000 0.976 218 T HN 0.203 nan 8.240 nan 0.000 0.547 219 P HA -0.035 nan 4.420 nan 0.000 0.220 219 P C 0.256 177.508 177.300 -0.080 0.000 1.148 219 P CA 1.147 64.159 63.100 -0.147 0.000 0.803 219 P CB 0.225 31.662 31.700 -0.439 0.000 0.782 220 E N 1.034 121.171 120.200 -0.105 0.000 2.255 220 E HA 0.322 4.672 4.350 0.000 0.000 0.256 220 E C -2.510 174.068 176.600 -0.038 0.000 0.887 220 E CA -3.143 53.227 56.400 -0.051 0.000 0.782 220 E CB 1.290 30.958 29.700 -0.053 0.000 1.214 220 E HN -0.014 nan 8.360 nan 0.000 0.417 221 P HA 0.080 nan 4.420 nan 0.000 0.272 221 P C -0.427 176.871 177.300 -0.003 0.000 1.254 221 P CA -0.391 62.714 63.100 0.008 0.000 0.795 221 P CB 0.645 32.372 31.700 0.046 0.000 1.022 222 S N -0.650 115.051 115.700 0.002 0.000 2.672 222 S HA 0.255 4.725 4.470 0.000 0.000 0.276 222 S C 1.199 175.805 174.600 0.010 0.000 1.207 222 S CA -0.711 57.484 58.200 -0.009 0.000 1.002 222 S CB 1.170 64.356 63.200 -0.024 0.000 0.998 222 S HN 0.252 nan 8.310 nan 0.000 0.542 223 K N 0.944 121.345 120.400 0.001 0.000 2.001 223 K HA -0.066 4.254 4.320 0.000 0.000 0.214 223 K C 0.746 177.359 176.600 0.021 0.000 1.050 223 K CA 1.420 57.712 56.287 0.008 0.000 0.934 223 K CB -0.545 31.954 32.500 -0.000 0.000 0.718 223 K HN 0.718 nan 8.250 nan 0.000 0.443 224 K N 2.522 122.936 120.400 0.023 0.000 2.383 224 K HA -0.030 4.290 4.320 0.000 0.000 0.286 224 K C -0.178 176.465 176.600 0.071 0.000 1.051 224 K CA 0.079 56.389 56.287 0.040 0.000 0.974 224 K CB 0.447 32.968 32.500 0.036 0.000 0.968 224 K HN 0.093 nan 8.250 nan 0.000 0.475 225 E N 3.786 124.032 120.200 0.077 0.000 2.398 225 E HA -0.073 4.277 4.350 0.000 0.000 0.263 225 E C -1.288 175.424 176.600 0.187 0.000 1.046 225 E CA -0.394 56.072 56.400 0.110 0.000 0.908 225 E CB 0.505 30.244 29.700 0.064 0.000 0.963 225 E HN 0.497 nan 8.360 nan 0.000 0.431 226 W N 5.999 127.299 121.300 -0.001 0.000 2.329 226 W HA 0.291 4.951 4.660 0.000 0.000 0.312 226 W C -0.874 175.646 176.519 0.001 0.000 1.054 226 W CA -1.161 56.184 57.345 0.001 0.000 1.245 226 W CB 0.659 30.120 29.460 0.001 0.000 1.255 226 W HN 0.364 nan 8.180 nan 0.000 0.436 227 N N 5.851 124.403 118.700 -0.246 0.000 2.402 227 N HA -0.044 4.696 4.740 0.000 0.000 0.259 227 N C 1.038 175.989 175.510 -0.933 0.000 1.167 227 N CA 0.217 53.010 53.050 -0.428 0.000 0.949 227 N CB 0.650 39.033 38.487 -0.172 0.000 1.212 227 N HN 0.773 nan 8.380 nan 0.000 0.493 228 c N 4.471 122.327 118.600 -1.241 0.000 2.453 228 c HA -0.013 4.557 4.570 0.000 0.000 0.277 228 c C 2.585 176.346 174.090 -0.548 0.000 1.262 228 c CA 0.845 56.331 56.329 -1.404 0.000 1.718 228 c CB -0.615 41.143 42.510 -1.253 0.000 2.031 228 c HN 0.845 nan 8.230 nan 0.000 0.480 229 K N 0.730 120.911 120.400 -0.365 0.000 2.063 229 K HA -0.258 4.062 4.320 0.000 0.000 0.208 229 K C 2.148 178.672 176.600 -0.126 0.000 1.048 229 K CA 2.142 58.316 56.287 -0.189 0.000 0.928 229 K CB -0.342 32.071 32.500 -0.145 0.000 0.713 229 K HN 0.410 nan 8.250 nan 0.000 0.442 230 K N 0.540 120.859 120.400 -0.135 0.000 2.074 230 K HA -0.109 4.211 4.320 0.000 0.000 0.209 230 K C 1.783 178.381 176.600 -0.005 0.000 1.048 230 K CA 2.305 58.558 56.287 -0.057 0.000 0.926 230 K CB -0.590 31.882 32.500 -0.046 0.000 0.713 230 K HN 0.180 nan 8.250 nan 0.000 0.444 231 T N -0.675 113.885 114.554 0.010 0.000 2.812 231 T HA -0.119 4.231 4.350 0.000 0.000 0.264 231 T C 1.788 176.539 174.700 0.085 0.000 1.042 231 T CA 1.769 63.941 62.100 0.120 0.000 1.140 231 T CB -0.598 68.465 68.868 0.325 0.000 0.870 231 T HN 0.568 nan 8.240 nan 0.000 0.445 232 T N 1.297 115.872 114.554 0.036 0.000 2.788 232 T HA -0.151 4.199 4.350 0.000 0.000 0.268 232 T C 1.571 176.285 174.700 0.023 0.000 1.044 232 T CA 1.540 63.656 62.100 0.027 0.000 1.139 232 T CB -0.518 68.347 68.868 -0.005 0.000 0.867 232 T HN 0.162 nan 8.240 nan 0.000 0.454 233 D N 0.714 121.121 120.400 0.010 0.000 2.117 233 D HA -0.052 4.588 4.640 0.000 0.000 0.198 233 D C 2.043 178.366 176.300 0.039 0.000 0.982 233 D CA 0.872 54.882 54.000 0.017 0.000 0.828 233 D CB -0.436 40.365 40.800 0.003 0.000 0.967 233 D HN 0.342 nan 8.370 nan 0.000 0.464 234 M N 0.460 120.089 119.600 0.049 0.000 2.159 234 M HA -0.144 4.336 4.480 0.000 0.000 0.263 234 M C 1.675 178.034 176.300 0.098 0.000 1.063 234 M CA 1.029 56.369 55.300 0.066 0.000 1.110 234 M CB -0.232 32.410 32.600 0.070 0.000 1.374 234 M HN -0.062 nan 8.290 nan 0.000 0.411 235 I N 0.890 121.524 120.570 0.105 0.000 2.179 235 I HA -0.305 3.865 4.170 0.000 0.000 0.242 235 I C 2.468 178.670 176.117 0.142 0.000 1.088 235 I CA 1.169 62.556 61.300 0.144 0.000 1.357 235 I CB -1.346 36.690 38.000 0.061 0.000 1.051 235 I HN 0.350 nan 8.210 nan 0.000 0.409 236 L N 0.505 121.776 121.223 0.079 0.000 2.013 236 L HA -0.270 4.070 4.340 0.000 0.000 0.212 236 L C 2.285 179.215 176.870 0.099 0.000 1.073 236 L CA 1.445 56.328 54.840 0.072 0.000 0.753 236 L CB -0.893 41.191 42.059 0.042 0.000 0.890 236 L HN 0.306 nan 8.230 nan 0.000 0.432 237 N N -0.211 118.542 118.700 0.088 0.000 2.166 237 N HA -0.193 4.547 4.740 0.000 0.000 0.186 237 N C 1.860 177.432 175.510 0.105 0.000 1.019 237 N CA 1.068 54.166 53.050 0.081 0.000 0.856 237 N CB -0.188 38.334 38.487 0.059 0.000 0.993 237 N HN 0.258 nan 8.380 nan 0.000 0.426 238 E N 0.939 121.227 120.200 0.147 0.000 2.106 238 E HA 0.025 4.375 4.350 0.000 0.000 0.192 238 E C 2.014 178.744 176.600 0.216 0.000 0.984 238 E CA 0.419 56.908 56.400 0.149 0.000 0.806 238 E CB -0.247 29.566 29.700 0.189 0.000 0.750 238 E HN 0.367 nan 8.360 nan 0.000 0.458 239 I N 0.573 121.350 120.570 0.345 0.000 2.179 239 I HA -0.300 3.870 4.170 0.000 0.000 0.242 239 I C 1.941 178.176 176.117 0.197 0.000 1.088 239 I CA 1.289 62.806 61.300 0.363 0.000 1.357 239 I CB -0.236 37.915 38.000 0.251 0.000 1.051 239 I HN 0.011 nan 8.210 nan 0.000 0.409 240 K N 0.415 120.897 120.400 0.137 0.000 2.519 240 K HA -0.139 4.181 4.320 0.000 0.000 0.196 240 K C 1.269 177.914 176.600 0.075 0.000 1.041 240 K CA 0.696 57.038 56.287 0.091 0.000 0.954 240 K CB -0.032 32.509 32.500 0.068 0.000 0.774 240 K HN 0.370 nan 8.250 nan 0.000 0.480 241 Q N -0.577 119.271 119.800 0.080 0.000 2.198 241 Q HA 0.105 4.445 4.340 0.000 0.000 0.209 241 Q C 0.732 176.767 176.000 0.060 0.000 0.848 241 Q CA 0.319 56.154 55.803 0.054 0.000 0.974 241 Q CB 1.354 30.114 28.738 0.036 0.000 1.115 241 Q HN 0.474 nan 8.270 nan 0.000 0.494 242 G N 1.695 110.552 108.800 0.095 0.000 2.153 242 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 242 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 242 G C 1.009 176.015 174.900 0.178 0.000 0.994 242 G CA 0.503 45.679 45.100 0.126 0.000 0.698 242 G HN 0.163 nan 8.290 nan 0.000 0.521 243 K N -0.705 119.731 120.400 0.061 0.000 2.288 243 K HA 0.139 4.459 4.320 0.000 0.000 0.201 243 K C 0.802 177.260 176.600 -0.236 0.000 1.048 243 K CA 0.621 56.837 56.287 -0.117 0.000 0.956 243 K CB -0.051 32.196 32.500 -0.421 0.000 0.746 243 K HN 0.474 nan 8.250 nan 0.000 0.461 244 F N 1.151 121.224 119.950 0.204 0.000 2.883 244 F HA 0.140 4.667 4.527 0.000 0.000 0.312 244 F C 1.238 177.082 175.800 0.074 0.000 1.246 244 F CA -0.709 57.376 58.000 0.142 0.000 1.238 244 F CB -0.284 38.797 39.000 0.135 0.000 1.195 244 F HN 0.156 nan 8.300 nan 0.000 0.526 245 H N -2.809 116.372 119.070 0.186 0.000 2.525 245 H HA 0.077 4.633 4.556 0.000 0.000 0.275 245 H C 0.949 176.331 175.328 0.089 0.000 0.984 245 H CA 0.060 56.180 56.048 0.120 0.000 1.264 245 H CB -0.026 29.779 29.762 0.073 0.000 1.432 245 H HN 0.085 nan 8.280 nan 0.000 0.549 246 N N 2.883 121.386 118.700 -0.329 0.000 2.452 246 N HA -0.017 4.723 4.740 0.000 0.000 0.266 246 N C -1.425 174.017 175.510 -0.115 0.000 1.175 246 N CA -1.517 51.422 53.050 -0.184 0.000 0.945 246 N CB 1.218 39.582 38.487 -0.205 0.000 1.063 246 N HN 0.181 nan 8.380 nan 0.000 0.472 247 P HA -0.196 nan 4.420 nan 0.000 0.215 247 P C 1.426 178.595 177.300 -0.217 0.000 1.153 247 P CA 1.147 64.183 63.100 -0.106 0.000 0.853 247 P CB 0.203 31.858 31.700 -0.074 0.000 0.788 248 M N 1.366 120.720 119.600 -0.410 0.000 2.213 248 M HA -0.113 4.367 4.480 0.000 0.000 0.263 248 M C 2.132 177.995 176.300 -0.728 0.000 1.062 248 M CA 2.162 57.028 55.300 -0.723 0.000 1.105 248 M CB -1.333 30.436 32.600 -1.385 0.000 1.385 248 M HN -0.015 nan 8.290 nan 0.000 0.417 249 S N -0.477 114.901 115.700 -0.537 0.000 2.406 249 S HA -0.067 4.403 4.470 0.000 0.000 0.228 249 S C 1.941 176.602 174.600 0.100 0.000 1.020 249 S CA 1.217 59.414 58.200 -0.004 0.000 0.965 249 S CB -1.032 62.381 63.200 0.354 0.000 0.798 249 S HN 0.629 nan 8.310 nan 0.000 0.488 250 I N 2.187 122.759 120.570 0.003 0.000 2.315 250 I HA -0.060 4.110 4.170 0.000 0.000 0.248 250 I C 3.057 179.131 176.117 -0.071 0.000 1.117 250 I CA 0.983 62.263 61.300 -0.034 0.000 1.404 250 I CB -0.631 37.364 38.000 -0.010 0.000 1.071 250 I HN 0.418 nan 8.210 nan 0.000 0.419 251 A N 0.226 122.994 122.820 -0.086 0.000 1.978 251 A HA -0.234 4.086 4.320 0.000 0.000 0.220 251 A C 2.193 179.771 177.584 -0.009 0.000 1.170 251 A CA 1.520 53.522 52.037 -0.058 0.000 0.636 251 A CB -0.481 18.463 19.000 -0.093 0.000 0.810 251 A HN 0.516 nan 8.150 nan 0.000 0.448 252 Q N -0.969 118.826 119.800 -0.008 0.000 2.425 252 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 252 Q C 1.602 177.592 176.000 -0.017 0.000 0.933 252 Q CA 0.931 56.758 55.803 0.040 0.000 0.939 252 Q CB 0.017 28.846 28.738 0.152 0.000 1.044 252 Q HN 0.977 nan 8.270 nan 0.000 0.513 253 I N -4.423 116.098 120.570 -0.082 0.000 4.032 253 I HA 0.010 4.180 4.170 0.000 0.000 0.313 253 I C 1.910 177.948 176.117 -0.131 0.000 1.272 253 I CA -0.161 61.048 61.300 -0.152 0.000 1.307 253 I CB -0.125 37.656 38.000 -0.365 0.000 1.155 253 I HN 0.006 nan 8.210 nan 0.000 0.431 254 L N 2.102 123.260 121.223 -0.109 0.000 2.013 254 L HA -0.118 4.222 4.340 0.000 0.000 0.212 254 L C -0.123 176.713 176.870 -0.056 0.000 1.073 254 L CA 2.604 57.397 54.840 -0.078 0.000 0.753 254 L CB -1.334 40.690 42.059 -0.060 0.000 0.890 254 L HN 0.203 nan 8.230 nan 0.000 0.432 255 P HA -0.151 nan 4.420 nan 0.000 0.215 255 P C 1.802 179.078 177.300 -0.040 0.000 1.157 255 P CA 1.657 64.739 63.100 -0.029 0.000 0.874 255 P CB 0.093 31.774 31.700 -0.031 0.000 0.790 256 S N -0.870 114.797 115.700 -0.054 0.000 2.368 256 S HA -0.083 4.387 4.470 0.000 0.000 0.225 256 S C 1.770 176.358 174.600 -0.020 0.000 1.030 256 S CA 1.023 59.205 58.200 -0.030 0.000 0.999 256 S CB -1.092 62.095 63.200 -0.022 0.000 0.844 256 S HN 0.113 nan 8.310 nan 0.000 0.459 257 L N 0.610 121.810 121.223 -0.039 0.000 2.275 257 L HA -0.006 4.334 4.340 0.000 0.000 0.215 257 L C 1.815 178.671 176.870 -0.023 0.000 1.119 257 L CA 0.840 55.660 54.840 -0.034 0.000 0.790 257 L CB -0.251 41.776 42.059 -0.054 0.000 0.919 257 L HN 0.097 nan 8.230 nan 0.000 0.443 258 K N 0.138 120.524 120.400 -0.025 0.000 2.372 258 K HA 0.215 4.535 4.320 0.000 0.000 0.200 258 K C 1.025 177.618 176.600 -0.012 0.000 1.022 258 K CA 0.576 56.851 56.287 -0.020 0.000 1.125 258 K CB 0.630 33.111 32.500 -0.032 0.000 0.855 258 K HN 0.248 nan 8.250 nan 0.000 0.524 259 G N 2.371 111.166 108.800 -0.007 0.000 2.198 259 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 259 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 259 G C -0.052 174.849 174.900 0.002 0.000 1.042 259 G CA 0.457 45.558 45.100 0.001 0.000 0.791 259 G HN 0.154 nan 8.290 nan 0.000 0.502 260 K N -0.585 119.814 120.400 -0.003 0.000 2.378 260 K HA 0.876 5.196 4.320 0.000 0.000 0.244 260 K C 0.300 176.896 176.600 -0.006 0.000 1.039 260 K CA 0.082 56.371 56.287 0.003 0.000 0.863 260 K CB 1.900 34.405 32.500 0.007 0.000 1.326 260 K HN 0.649 nan 8.250 nan 0.000 0.460 261 T N -3.146 111.414 114.554 0.010 0.000 2.787 261 T HA 0.318 4.668 4.350 0.000 0.000 0.297 261 T C 0.426 175.192 174.700 0.110 0.000 1.221 261 T CA -0.565 61.523 62.100 -0.020 0.000 1.006 261 T CB 0.218 69.060 68.868 -0.044 0.000 1.328 261 T HN 0.343 nan 8.240 nan 0.000 0.509 262 Y N 0.333 120.612 120.300 -0.034 0.000 2.569 262 Y HA 0.151 4.702 4.550 0.000 0.000 0.293 262 Y C 2.080 177.956 175.900 -0.040 0.000 1.144 262 Y CA 0.108 58.183 58.100 -0.042 0.000 1.321 262 Y CB -1.025 37.403 38.460 -0.053 0.000 0.982 262 Y HN 0.466 nan 8.280 nan 0.000 0.558 263 L N -0.551 120.742 121.223 0.117 0.000 2.478 263 L HA -0.105 4.235 4.340 0.000 0.000 0.223 263 L C 1.213 178.106 176.870 0.039 0.000 1.140 263 L CA 0.773 55.646 54.840 0.055 0.000 0.842 263 L CB -0.215 41.864 42.059 0.033 0.000 0.953 263 L HN 0.081 nan 8.230 nan 0.000 0.452 264 D N -0.528 119.901 120.400 0.048 0.000 2.348 264 D HA -0.049 4.591 4.640 0.000 0.000 0.211 264 D C 2.273 178.582 176.300 0.015 0.000 0.998 264 D CA 0.480 54.497 54.000 0.028 0.000 0.873 264 D CB 0.373 41.189 40.800 0.026 0.000 0.925 264 D HN 0.064 nan 8.370 nan 0.000 0.524 265 V N 1.958 121.883 119.914 0.017 0.000 2.278 265 V HA -0.232 3.888 4.120 0.000 0.000 0.251 265 V C -0.582 175.498 176.094 -0.022 0.000 1.062 265 V CA 1.958 64.249 62.300 -0.014 0.000 1.038 265 V CB -1.368 30.427 31.823 -0.046 0.000 0.646 265 V HN 0.161 nan 8.190 nan 0.000 0.447 266 P HA -0.116 nan 4.420 nan 0.000 0.222 266 P C 1.244 178.536 177.300 -0.014 0.000 1.147 266 P CA 1.023 64.112 63.100 -0.019 0.000 0.790 266 P CB -0.022 31.669 31.700 -0.015 0.000 0.780 267 Q N -1.486 118.308 119.800 -0.010 0.000 2.280 267 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 267 Q C 0.018 176.011 176.000 -0.012 0.000 0.890 267 Q CA -0.051 55.747 55.803 -0.008 0.000 0.947 267 Q CB -0.192 28.544 28.738 -0.003 0.000 1.081 267 Q HN 0.042 nan 8.270 nan 0.000 0.502 268 V N 1.564 121.468 119.914 -0.018 0.000 2.585 268 V HA 0.010 4.130 4.120 0.000 0.000 0.296 268 V C 0.507 176.587 176.094 -0.024 0.000 1.035 268 V CA 0.405 62.691 62.300 -0.023 0.000 1.084 268 V CB 1.082 32.886 31.823 -0.031 0.000 0.953 268 V HN 0.163 nan 8.190 nan 0.000 0.483 269 T N 5.309 119.849 114.554 -0.023 0.000 2.771 269 T HA 0.274 4.624 4.350 0.000 0.000 0.291 269 T C -0.085 174.599 174.700 -0.027 0.000 0.954 269 T CA -0.229 61.858 62.100 -0.021 0.000 1.045 269 T CB 0.284 69.142 68.868 -0.018 0.000 0.917 269 T HN 0.780 nan 8.240 nan 0.000 0.484 270 c N 2.505 121.090 118.600 -0.026 0.000 2.358 270 c HA 0.637 5.207 4.570 0.000 0.000 0.342 270 c C 1.267 175.342 174.090 -0.025 0.000 1.234 270 c CA -0.442 55.869 56.329 -0.031 0.000 1.969 270 c CB 0.706 43.196 42.510 -0.033 0.000 2.346 270 c HN 1.053 nan 8.230 nan 0.000 0.525 271 S N 2.540 118.223 115.700 -0.028 0.000 3.791 271 S HA -0.113 4.357 4.470 0.000 0.000 0.393 271 S C -2.005 172.586 174.600 -0.015 0.000 0.936 271 S CA -0.543 57.644 58.200 -0.021 0.000 1.234 271 S CB -1.054 62.135 63.200 -0.018 0.000 0.891 271 S HN 0.826 nan 8.310 nan 0.000 0.519 272 P HA 0.167 nan 4.420 nan 0.000 0.264 272 P C 0.423 177.721 177.300 -0.004 0.000 1.183 272 P CA -0.096 62.998 63.100 -0.011 0.000 0.763 272 P CB 0.424 32.115 31.700 -0.015 0.000 0.807 290 S N 0.630 116.340 115.700 0.015 0.000 4.400 290 S HA 0.877 5.347 4.470 0.000 0.000 0.209 290 S C 0.825 175.432 174.600 0.013 0.000 1.056 290 S CA 0.332 58.542 58.200 0.016 0.000 1.814 290 S CB 0.273 63.487 63.200 0.023 0.000 0.808 290 S HN 0.770 nan 8.310 nan 0.000 0.749 291 A N 0.494 123.324 122.820 0.016 0.000 2.763 291 A HA 0.139 4.459 4.320 0.000 0.000 0.309 291 A C 0.857 178.446 177.584 0.008 0.000 1.747 291 A CA 1.431 53.476 52.037 0.014 0.000 1.862 291 A CB -0.796 18.214 19.000 0.017 0.000 1.245 291 A HN 1.263 nan 8.150 nan 0.000 0.572 292 S N -0.974 114.729 115.700 0.005 0.000 6.434 292 S HA 0.184 4.654 4.470 0.000 0.000 0.095 292 S C 0.573 175.172 174.600 -0.002 0.000 1.248 292 S CA 0.123 58.323 58.200 0.000 0.000 1.312 292 S CB 0.304 63.502 63.200 -0.004 0.000 1.909 292 S HN 0.782 nan 8.310 nan 0.000 0.583 293 N N -0.160 118.534 118.700 -0.009 0.000 1.885 293 N HA 0.426 5.166 4.740 0.000 0.000 0.229 293 N C -1.027 174.465 175.510 -0.030 0.000 1.411 293 N CA 0.065 53.107 53.050 -0.012 0.000 0.790 293 N CB 1.574 40.054 38.487 -0.010 0.000 1.064 293 N HN 0.325 nan 8.380 nan 0.000 0.492 294 I N 1.589 122.135 120.570 -0.039 0.000 2.689 294 I HA 0.332 4.502 4.170 0.000 0.000 0.299 294 I C -0.458 175.616 176.117 -0.072 0.000 1.059 294 I CA -0.301 60.955 61.300 -0.073 0.000 1.055 294 I CB 2.399 40.368 38.000 -0.050 0.000 1.243 294 I HN -0.079 nan 8.210 nan 0.000 0.425 295 T N 3.855 118.331 114.554 -0.130 0.000 2.848 295 T HA 0.751 5.101 4.350 0.000 0.000 0.285 295 T C -0.843 173.838 174.700 -0.031 0.000 0.995 295 T CA -0.537 61.529 62.100 -0.057 0.000 0.970 295 T CB 1.460 70.317 68.868 -0.018 0.000 0.976 295 T HN 0.231 nan 8.240 nan 0.000 0.441 296 V N 3.680 123.615 119.914 0.034 0.000 2.715 296 V HA 0.624 4.744 4.120 0.000 0.000 0.310 296 V C -0.085 176.094 176.094 0.141 0.000 1.054 296 V CA -1.308 61.039 62.300 0.079 0.000 0.928 296 V CB 1.600 33.446 31.823 0.037 0.000 1.007 296 V HN 0.978 nan 8.190 nan 0.000 0.437 297 I N 3.025 123.712 120.570 0.194 0.000 2.307 297 I HA 0.420 4.590 4.170 0.000 0.000 0.289 297 I C -1.077 175.271 176.117 0.384 0.000 1.021 297 I CA -0.492 60.946 61.300 0.230 0.000 1.224 297 I CB 0.546 38.634 38.000 0.148 0.000 1.376 297 I HN 0.606 nan 8.210 nan 0.000 0.470 298 Y N 6.177 126.580 120.300 0.171 0.000 2.356 298 Y HA 0.521 5.071 4.550 0.000 0.000 0.334 298 Y C -0.218 175.770 175.900 0.148 0.000 0.958 298 Y CA -1.274 56.919 58.100 0.156 0.000 1.196 298 Y CB 1.224 39.759 38.460 0.125 0.000 1.137 298 Y HN 0.651 nan 8.280 nan 0.000 0.485 299 T N 7.017 121.606 114.554 0.058 0.000 2.867 299 T HA 0.630 4.980 4.350 0.000 0.000 0.282 299 T C -0.123 174.339 174.700 -0.396 0.000 1.000 299 T CA -0.687 61.339 62.100 -0.122 0.000 1.042 299 T CB 1.261 70.151 68.868 0.037 0.000 0.973 299 T HN 0.630 nan 8.240 nan 0.000 0.465 300 I N 0.179 120.530 120.570 -0.364 0.000 2.498 300 I HA 0.771 4.941 4.170 0.000 0.000 0.290 300 I C -1.092 174.938 176.117 -0.145 0.000 1.032 300 I CA -0.807 60.321 61.300 -0.286 0.000 1.073 300 I CB 2.049 39.883 38.000 -0.277 0.000 1.251 300 I HN 0.388 nan 8.210 nan 0.000 0.426 301 N N 3.952 122.638 118.700 -0.023 0.000 2.701 301 N HA 0.636 5.376 4.740 0.000 0.000 0.290 301 N C -1.590 173.963 175.510 0.071 0.000 1.338 301 N CA -0.639 52.355 53.050 -0.094 0.000 0.799 301 N CB 2.127 40.430 38.487 -0.307 0.000 1.491 301 N HN 0.893 nan 8.380 nan 0.000 0.540 302 N N -0.475 118.221 118.700 -0.006 0.000 3.340 302 N HA 0.267 5.007 4.740 0.000 0.000 0.234 302 N C -2.393 173.124 175.510 0.011 0.000 1.196 302 N CA -0.212 52.836 53.050 -0.003 0.000 0.958 302 N CB 0.882 39.361 38.487 -0.013 0.000 1.608 302 N HN 0.448 nan 8.380 nan 0.000 0.515 303 Q N 1.961 121.769 119.800 0.013 0.000 2.406 303 Q HA 0.610 4.950 4.340 0.000 0.000 0.244 303 Q C -1.374 174.634 176.000 0.013 0.000 0.884 303 Q CA -0.401 55.412 55.803 0.016 0.000 0.813 303 Q CB 1.644 30.386 28.738 0.005 0.000 1.368 303 Q HN 0.516 nan 8.270 nan 0.000 0.439 304 L N 0.458 121.687 121.223 0.010 0.000 2.741 304 L HA 0.515 4.856 4.340 0.000 0.000 0.256 304 L C 0.222 177.088 176.870 -0.007 0.000 1.084 304 L CA -0.693 54.149 54.840 0.004 0.000 1.021 304 L CB 1.609 43.681 42.059 0.022 0.000 1.588 304 L HN 0.555 nan 8.230 nan 0.000 0.368 305 R N 0.020 120.513 120.500 -0.013 0.000 1.165 305 R HA 0.122 4.462 4.340 0.000 0.000 0.087 305 R C 1.214 177.503 176.300 -0.017 0.000 0.778 305 R CA 0.611 56.693 56.100 -0.029 0.000 1.994 305 R CB -1.036 29.228 30.300 -0.059 0.000 0.617 305 R HN 0.798 nan 8.270 nan 0.000 0.730 306 G N 2.152 110.944 108.800 -0.013 0.000 3.275 306 G HA2 -0.063 3.897 3.960 0.000 0.000 0.196 306 G HA3 -0.063 3.897 3.960 0.000 0.000 0.196 306 G C 0.829 175.727 174.900 -0.003 0.000 1.189 306 G CA 0.758 45.858 45.100 -0.000 0.000 1.124 306 G HN 0.456 nan 8.290 nan 0.000 0.530 307 V N -3.107 116.804 119.914 -0.006 0.000 0.691 307 V HA -0.385 3.735 4.120 0.000 0.000 0.092 307 V C 0.835 176.925 176.094 -0.007 0.000 0.768 307 V CA 2.165 64.463 62.300 -0.004 0.000 3.097 307 V CB -1.209 30.613 31.823 -0.001 0.000 0.181 307 V HN 1.807 nan 8.190 nan 0.000 0.063 308 E N -0.796 119.403 120.200 -0.002 0.000 2.305 308 E HA -0.181 4.169 4.350 0.000 0.000 0.242 308 E C -0.375 176.226 176.600 0.001 0.000 1.143 308 E CA 1.219 57.618 56.400 -0.002 0.000 0.716 308 E CB -1.958 27.735 29.700 -0.011 0.000 1.255 308 E HN 0.918 nan 8.360 nan 0.000 0.391 309 L N 0.934 122.166 121.223 0.015 0.000 2.417 309 L HA 0.464 4.804 4.340 0.000 0.000 0.268 309 L C 1.086 177.989 176.870 0.055 0.000 1.158 309 L CA -0.367 54.493 54.840 0.033 0.000 0.819 309 L CB 0.360 42.445 42.059 0.044 0.000 1.112 309 L HN 0.194 nan 8.230 nan 0.000 0.458 310 L N 2.022 123.295 121.223 0.082 0.000 2.183 310 L HA 0.644 4.984 4.340 0.000 0.000 0.253 310 L C -1.154 175.840 176.870 0.207 0.000 1.048 310 L CA -0.647 54.259 54.840 0.110 0.000 0.890 310 L CB 2.032 44.152 42.059 0.101 0.000 1.476 310 L HN 0.392 nan 8.230 nan 0.000 0.455 311 F N 1.455 121.392 119.950 -0.021 0.000 3.426 311 F HA 0.224 4.751 4.527 0.000 0.000 0.291 311 F C -1.726 174.029 175.800 -0.075 0.000 0.844 311 F CA -0.820 57.160 58.000 -0.034 0.000 1.567 311 F CB -0.006 38.981 39.000 -0.021 0.000 1.722 311 F HN 0.366 nan 8.300 nan 0.000 0.868 312 N N 3.729 122.540 118.700 0.186 0.000 2.454 312 N HA 0.400 5.140 4.740 0.000 0.000 0.291 312 N C -0.407 175.037 175.510 -0.110 0.000 1.079 312 N CA -0.457 52.591 53.050 -0.005 0.000 0.893 312 N CB 2.348 40.721 38.487 -0.189 0.000 1.512 312 N HN 0.422 nan 8.380 nan 0.000 0.497 313 E N 0.931 121.104 120.200 -0.044 0.000 2.790 313 E HA 0.880 5.230 4.350 0.000 0.000 0.256 313 E C 0.328 176.859 176.600 -0.115 0.000 1.246 313 E CA -0.222 56.153 56.400 -0.042 0.000 1.041 313 E CB 0.618 30.342 29.700 0.040 0.000 1.272 313 E HN 0.767 nan 8.360 nan 0.000 0.603 314 T N -2.262 112.284 114.554 -0.014 0.000 2.800 314 T HA 0.569 4.919 4.350 0.000 0.000 0.327 314 T C -1.362 173.399 174.700 0.102 0.000 1.838 314 T CA -0.184 61.929 62.100 0.023 0.000 1.024 314 T CB -0.141 68.748 68.868 0.035 0.000 1.755 314 T HN 0.696 nan 8.240 nan 0.000 0.507 315 I N 0.173 120.803 120.570 0.100 0.000 2.466 315 I HA 0.941 5.111 4.170 0.000 0.000 0.289 315 I C -0.062 176.123 176.117 0.113 0.000 1.026 315 I CA -0.379 60.986 61.300 0.109 0.000 1.078 315 I CB 0.503 38.553 38.000 0.082 0.000 1.249 315 I HN 1.640 nan 8.210 nan 0.000 0.429 316 N N 2.714 121.482 118.700 0.115 0.000 2.370 316 N HA 0.947 5.687 4.740 0.000 0.000 0.303 316 N C -0.408 175.133 175.510 0.052 0.000 1.103 316 N CA -0.047 53.058 53.050 0.091 0.000 0.848 316 N CB 1.877 40.423 38.487 0.098 0.000 1.235 316 N HN 2.245 nan 8.380 nan 0.000 0.496 317 V N 0.887 120.826 119.914 0.041 0.000 2.270 317 V HA 0.629 4.749 4.120 0.000 0.000 0.263 317 V C 0.452 176.552 176.094 0.010 0.000 1.066 317 V CA -0.582 61.731 62.300 0.021 0.000 0.857 317 V CB -0.149 31.689 31.823 0.025 0.000 1.099 317 V HN 0.705 nan 8.190 nan 0.000 0.476 318 S N 2.933 118.631 115.700 -0.003 0.000 2.608 318 S HA 0.744 5.214 4.470 0.000 0.000 0.291 318 S C 0.435 175.025 174.600 -0.017 0.000 1.146 318 S CA -0.020 58.172 58.200 -0.012 0.000 1.043 318 S CB 2.142 65.328 63.200 -0.024 0.000 1.037 318 S HN 1.723 nan 8.310 nan 0.000 0.520 319 V N 1.137 121.042 119.914 -0.016 0.000 3.747 319 V HA 0.314 4.434 4.120 0.000 0.000 0.299 319 V C 1.843 177.923 176.094 -0.022 0.000 1.103 319 V CA 0.631 62.921 62.300 -0.016 0.000 1.154 319 V CB -1.047 30.767 31.823 -0.015 0.000 1.127 319 V HN 1.090 nan 8.190 nan 0.000 0.482 320 K N 1.122 121.511 120.400 -0.019 0.000 2.635 320 K HA -0.158 4.162 4.320 0.000 0.000 0.203 320 K C 1.384 177.971 176.600 -0.022 0.000 0.873 320 K CA 4.478 60.754 56.287 -0.019 0.000 0.919 320 K CB -1.871 30.617 32.500 -0.020 0.000 1.309 320 K HN 3.047 nan 8.250 nan 0.000 0.542 321 S N -4.974 110.707 115.700 -0.031 0.000 2.643 321 S HA 0.575 5.045 4.470 0.000 0.000 0.278 321 S C 0.747 175.317 174.600 -0.050 0.000 0.842 321 S CA 0.519 58.696 58.200 -0.040 0.000 1.149 321 S CB -0.810 62.374 63.200 -0.027 0.000 1.437 321 S HN 2.286 nan 8.310 nan 0.000 0.448 322 G N 0.606 109.364 108.800 -0.070 0.000 3.035 322 G HA2 0.228 4.188 3.960 0.000 0.000 0.242 322 G HA3 0.228 4.188 3.960 0.000 0.000 0.242 322 G C 0.787 175.647 174.900 -0.067 0.000 1.524 322 G CA 0.719 45.778 45.100 -0.069 0.000 1.038 322 G HN 2.297 nan 8.290 nan 0.000 0.561 323 S N 1.569 117.239 115.700 -0.050 0.000 4.268 323 S HA 0.120 4.590 4.470 0.000 0.000 0.291 323 S C 1.318 175.885 174.600 -0.055 0.000 0.440 323 S CA 0.902 59.076 58.200 -0.043 0.000 1.363 323 S CB -1.520 61.659 63.200 -0.035 0.000 1.853 323 S HN 2.045 nan 8.310 nan 0.000 0.331 324 V N 3.536 123.419 119.914 -0.052 0.000 3.552 324 V HA -0.077 4.043 4.120 0.000 0.000 0.296 324 V C 1.710 177.774 176.094 -0.050 0.000 1.193 324 V CA 0.111 62.381 62.300 -0.050 0.000 1.314 324 V CB 0.173 31.980 31.823 -0.028 0.000 1.053 324 V HN 0.684 nan 8.190 nan 0.000 0.507 325 L N 1.058 122.266 121.223 -0.026 0.000 2.447 325 L HA -0.078 4.262 4.340 0.000 0.000 0.225 325 L C 1.915 178.704 176.870 -0.134 0.000 1.148 325 L CA 2.016 56.825 54.840 -0.051 0.000 0.808 325 L CB -0.751 41.328 42.059 0.033 0.000 0.928 325 L HN 0.915 nan 8.230 nan 0.000 0.448 326 L N -0.946 120.217 121.223 -0.099 0.000 2.291 326 L HA -0.069 4.271 4.340 0.000 0.000 0.214 326 L C 2.217 179.055 176.870 -0.052 0.000 1.120 326 L CA 1.119 55.908 54.840 -0.084 0.000 0.799 326 L CB -0.301 41.745 42.059 -0.023 0.000 0.925 326 L HN -0.011 nan 8.230 nan 0.000 0.446 327 V N -1.313 118.572 119.914 -0.050 0.000 2.427 327 V HA -0.223 3.897 4.120 0.000 0.000 0.248 327 V C 2.451 178.514 176.094 -0.051 0.000 1.051 327 V CA 1.497 63.779 62.300 -0.029 0.000 1.048 327 V CB -0.295 31.512 31.823 -0.026 0.000 0.666 327 V HN 0.325 nan 8.190 nan 0.000 0.456 328 V N 0.375 120.231 119.914 -0.097 0.000 2.287 328 V HA -0.295 3.825 4.120 0.000 0.000 0.248 328 V C 2.305 178.296 176.094 -0.171 0.000 1.053 328 V CA 2.219 64.446 62.300 -0.122 0.000 1.027 328 V CB -0.720 30.990 31.823 -0.188 0.000 0.646 328 V HN 0.467 nan 8.190 nan 0.000 0.447 329 L N -0.452 120.583 121.223 -0.313 0.000 2.141 329 L HA -0.157 4.183 4.340 0.000 0.000 0.209 329 L C 2.518 179.229 176.870 -0.266 0.000 1.094 329 L CA 1.590 56.149 54.840 -0.467 0.000 0.763 329 L CB -0.829 40.727 42.059 -0.837 0.000 0.908 329 L HN 0.403 nan 8.230 nan 0.000 0.437 330 E N 0.041 120.228 120.200 -0.022 0.000 2.072 330 E HA -0.175 4.175 4.350 0.000 0.000 0.191 330 E C 2.176 178.815 176.600 0.063 0.000 0.985 330 E CA 0.781 57.263 56.400 0.137 0.000 0.801 330 E CB 0.059 29.829 29.700 0.117 0.000 0.750 330 E HN 0.384 nan 8.360 nan 0.000 0.452 331 E N 0.540 120.755 120.200 0.026 0.000 2.106 331 E HA -0.126 4.224 4.350 0.000 0.000 0.192 331 E C 2.029 178.664 176.600 0.059 0.000 0.984 331 E CA 0.866 57.290 56.400 0.040 0.000 0.806 331 E CB -0.158 29.564 29.700 0.037 0.000 0.750 331 E HN 0.208 nan 8.360 nan 0.000 0.458 332 A N 1.109 123.955 122.820 0.043 0.000 1.972 332 A HA -0.220 4.100 4.320 0.000 0.000 0.219 332 A C 2.105 179.661 177.584 -0.048 0.000 1.169 332 A CA 1.667 53.767 52.037 0.105 0.000 0.635 332 A CB -0.461 18.624 19.000 0.141 0.000 0.810 332 A HN 0.250 nan 8.150 nan 0.000 0.446 333 Q N -1.138 118.589 119.800 -0.121 0.000 2.311 333 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 333 Q C 2.117 178.143 176.000 0.043 0.000 0.954 333 Q CA 0.937 56.699 55.803 -0.069 0.000 0.885 333 Q CB 0.011 28.798 28.738 0.082 0.000 0.963 333 Q HN 0.488 nan 8.270 nan 0.000 0.471 334 R N 1.095 121.630 120.500 0.058 0.000 2.062 334 R HA -0.043 4.297 4.340 0.000 0.000 0.229 334 R C 1.676 178.024 176.300 0.080 0.000 1.128 334 R CA 1.735 57.872 56.100 0.062 0.000 0.960 334 R CB -0.061 30.272 30.300 0.054 0.000 0.855 334 R HN 0.114 nan 8.270 nan 0.000 0.432 335 K N -0.098 120.368 120.400 0.109 0.000 2.442 335 K HA -0.116 4.204 4.320 0.000 0.000 0.200 335 K C 0.759 177.437 176.600 0.130 0.000 1.045 335 K CA 1.020 57.380 56.287 0.121 0.000 0.937 335 K CB -0.595 32.001 32.500 0.161 0.000 0.757 335 K HN 0.616 nan 8.250 nan 0.000 0.474 336 N N 0.358 119.143 118.700 0.142 0.000 2.714 336 N HA -0.145 4.595 4.740 0.000 0.000 0.250 336 N C -1.848 173.768 175.510 0.178 0.000 1.117 336 N CA 0.932 54.064 53.050 0.136 0.000 0.719 336 N CB -2.533 36.005 38.487 0.086 0.000 1.081 336 N HN 0.198 nan 8.380 nan 0.000 0.557 337 P HA 0.134 nan 4.420 nan 0.000 0.301 337 P C 1.152 178.600 177.300 0.248 0.000 1.560 337 P CA 0.595 63.812 63.100 0.194 0.000 0.784 337 P CB -0.390 31.350 31.700 0.066 0.000 1.715 338 M N -2.171 117.559 119.600 0.216 0.000 2.826 338 M HA -0.262 4.218 4.480 0.000 0.000 0.156 338 M C -0.279 176.159 176.300 0.230 0.000 0.684 338 M CA 1.150 56.552 55.300 0.169 0.000 0.593 338 M CB -1.182 31.483 32.600 0.109 0.000 2.167 338 M HN 0.129 nan 8.290 nan 0.000 0.277 339 F N 3.341 123.298 119.950 0.012 0.000 2.661 339 F HA 0.480 5.007 4.527 0.000 0.000 0.356 339 F C 0.427 176.251 175.800 0.040 0.000 1.244 339 F CA -1.002 56.994 58.000 -0.007 0.000 1.290 339 F CB -0.399 38.563 39.000 -0.062 0.000 1.677 339 F HN 0.006 nan 8.300 nan 0.000 0.649 340 K N 2.600 122.999 120.400 -0.002 0.000 2.520 340 K HA 0.652 4.972 4.320 0.000 0.000 0.256 340 K C -0.842 175.863 176.600 0.175 0.000 1.033 340 K CA -0.160 56.153 56.287 0.043 0.000 1.007 340 K CB 1.037 33.570 32.500 0.054 0.000 1.330 340 K HN 0.486 nan 8.250 nan 0.000 0.507 341 F N -2.567 117.296 119.950 -0.146 0.000 2.779 341 F HA 0.587 5.114 4.527 0.000 0.000 0.316 341 F C -1.473 174.286 175.800 -0.069 0.000 1.164 341 F CA -1.171 56.753 58.000 -0.127 0.000 0.924 341 F CB 0.794 39.692 39.000 -0.170 0.000 1.348 341 F HN 0.582 nan 8.300 nan 0.000 0.467 342 E N -0.049 120.068 120.200 -0.138 0.000 2.312 342 E HA 0.581 4.931 4.350 0.000 0.000 0.267 342 E C -1.523 175.010 176.600 -0.112 0.000 0.894 342 E CA -1.208 55.066 56.400 -0.210 0.000 0.773 342 E CB 2.556 32.226 29.700 -0.051 0.000 1.241 342 E HN 0.724 nan 8.360 nan 0.000 0.432 343 T N 0.588 115.058 114.554 -0.140 0.000 2.876 343 T HA 0.415 4.765 4.350 0.000 0.000 0.289 343 T C -1.233 173.467 174.700 -0.000 0.000 1.014 343 T CA -0.416 61.667 62.100 -0.027 0.000 0.986 343 T CB 1.645 70.478 68.868 -0.059 0.000 1.021 343 T HN 0.378 nan 8.240 nan 0.000 0.458 344 T N 4.805 119.384 114.554 0.041 0.000 2.841 344 T HA 0.550 4.900 4.350 0.000 0.000 0.283 344 T C -0.287 174.429 174.700 0.027 0.000 1.000 344 T CA -0.851 61.276 62.100 0.045 0.000 0.977 344 T CB 0.721 69.633 68.868 0.074 0.000 0.979 344 T HN 0.465 nan 8.240 nan 0.000 0.446 345 M N 4.411 124.027 119.600 0.028 0.000 2.217 345 M HA 0.373 4.853 4.480 0.000 0.000 0.354 345 M C 0.563 176.772 176.300 -0.151 0.000 1.225 345 M CA 0.215 55.505 55.300 -0.016 0.000 1.137 345 M CB 0.556 33.198 32.600 0.071 0.000 1.576 345 M HN 1.004 nan 8.290 nan 0.000 0.461 346 T N -1.032 113.300 114.554 -0.370 0.000 2.754 346 T HA 0.384 4.734 4.350 0.000 0.000 0.296 346 T C 0.914 175.086 174.700 -0.880 0.000 1.205 346 T CA -0.144 61.541 62.100 -0.692 0.000 1.009 346 T CB 0.811 69.542 68.868 -0.227 0.000 1.368 346 T HN 0.593 nan 8.240 nan 0.000 0.509 347 S N -1.153 114.101 115.700 -0.743 0.000 2.440 347 S HA -0.102 4.368 4.470 0.000 0.000 0.238 347 S C 1.071 175.487 174.600 -0.307 0.000 1.010 347 S CA 0.703 58.669 58.200 -0.390 0.000 0.972 347 S CB -0.808 62.314 63.200 -0.131 0.000 0.774 347 S HN 0.764 nan 8.310 nan 0.000 0.501 348 W N 1.709 122.880 121.300 -0.216 0.000 3.177 348 W HA 0.519 5.179 4.660 0.000 0.000 0.309 348 W C 1.363 177.786 176.519 -0.161 0.000 1.224 348 W CA 0.639 57.884 57.345 -0.167 0.000 1.718 348 W CB 0.498 29.857 29.460 -0.169 0.000 1.078 348 W HN 0.689 nan 8.180 nan 0.000 0.618 349 G N -0.229 108.566 108.800 -0.008 0.000 2.306 349 G HA2 -0.119 3.841 3.960 0.000 0.000 0.262 349 G HA3 -0.119 3.841 3.960 0.000 0.000 0.262 349 G C -1.536 173.347 174.900 -0.029 0.000 1.263 349 G CA -1.198 43.891 45.100 -0.020 0.000 1.088 349 G HN -0.226 nan 8.290 nan 0.000 0.489 350 L N 0.922 122.137 121.223 -0.013 0.000 2.418 350 L HA 0.496 4.836 4.340 0.000 0.000 0.274 350 L C 0.766 177.631 176.870 -0.009 0.000 1.135 350 L CA -0.109 54.726 54.840 -0.008 0.000 0.870 350 L CB 0.516 42.575 42.059 0.001 0.000 1.154 350 L HN 0.467 nan 8.230 nan 0.000 0.462 351 V N 4.929 124.851 119.914 0.015 0.000 2.435 351 V HA 0.279 4.399 4.120 0.000 0.000 0.290 351 V C 0.228 176.386 176.094 0.107 0.000 1.030 351 V CA -0.807 61.520 62.300 0.044 0.000 0.881 351 V CB 2.247 34.108 31.823 0.063 0.000 0.983 351 V HN 0.419 nan 8.190 nan 0.000 0.445 352 V N 5.460 125.462 119.914 0.145 0.000 2.381 352 V HA 0.091 4.211 4.120 0.000 0.000 0.257 352 V C 1.279 177.569 176.094 0.327 0.000 1.057 352 V CA 0.627 63.079 62.300 0.254 0.000 1.013 352 V CB 0.626 32.636 31.823 0.313 0.000 1.069 352 V HN 1.107 nan 8.190 nan 0.000 0.484 353 S N 2.190 118.056 115.700 0.276 0.000 2.503 353 S HA 0.163 4.633 4.470 0.000 0.000 0.217 353 S C 0.738 175.579 174.600 0.402 0.000 0.999 353 S CA 0.153 58.554 58.200 0.336 0.000 0.914 353 S CB 0.383 63.715 63.200 0.220 0.000 0.782 353 S HN 0.638 nan 8.310 nan 0.000 0.520 354 S N 0.084 115.942 115.700 0.264 0.000 2.533 354 S HA 0.703 5.173 4.470 0.000 0.000 0.271 354 S C -1.740 172.849 174.600 -0.017 0.000 1.143 354 S CA -0.842 57.501 58.200 0.238 0.000 0.891 354 S CB 1.016 64.326 63.200 0.183 0.000 1.105 354 S HN 0.345 nan 8.310 nan 0.000 0.468 355 I N 3.752 124.222 120.570 -0.166 0.000 2.534 355 I HA 0.401 4.571 4.170 0.000 0.000 0.288 355 I C -0.302 175.768 176.117 -0.078 0.000 1.077 355 I CA -0.688 60.387 61.300 -0.375 0.000 1.051 355 I CB 1.892 39.147 38.000 -1.242 0.000 1.234 355 I HN 0.891 nan 8.210 nan 0.000 0.425 356 N N 5.093 123.793 118.700 -0.000 0.000 2.696 356 N HA -0.263 4.477 4.740 0.000 0.000 0.256 356 N C 0.189 175.745 175.510 0.078 0.000 1.031 356 N CA 0.826 53.919 53.050 0.072 0.000 0.730 356 N CB -0.776 37.775 38.487 0.105 0.000 0.894 356 N HN 0.799 nan 8.380 nan 0.000 0.544 357 N N -0.905 117.838 118.700 0.071 0.000 2.735 357 N HA -0.231 4.509 4.740 0.000 0.000 0.248 357 N C -0.711 174.840 175.510 0.069 0.000 1.083 357 N CA 1.503 54.593 53.050 0.066 0.000 0.703 357 N CB -0.942 37.575 38.487 0.049 0.000 1.005 357 N HN 0.738 nan 8.380 nan 0.000 0.550 358 I N -1.215 119.422 120.570 0.112 0.000 2.531 358 I HA 0.548 4.718 4.170 0.000 0.000 0.283 358 I C -0.044 176.198 176.117 0.210 0.000 1.083 358 I CA -0.620 60.716 61.300 0.061 0.000 1.071 358 I CB 1.213 39.153 38.000 -0.100 0.000 1.210 358 I HN 0.053 nan 8.210 nan 0.000 0.450 359 A N 5.668 128.602 122.820 0.190 0.000 2.287 359 A HA 0.372 4.692 4.320 0.000 0.000 0.273 359 A C 1.142 178.973 177.584 0.411 0.000 1.091 359 A CA -0.021 52.202 52.037 0.310 0.000 0.817 359 A CB 0.514 19.634 19.000 0.200 0.000 1.069 359 A HN 0.895 nan 8.150 nan 0.000 0.492 360 E N 0.848 121.328 120.200 0.467 0.000 2.031 360 E HA -0.210 4.140 4.350 0.000 0.000 0.193 360 E C 0.351 177.121 176.600 0.284 0.000 0.994 360 E CA 0.834 57.500 56.400 0.444 0.000 0.800 360 E CB -0.368 29.571 29.700 0.398 0.000 0.752 360 E HN 0.811 nan 8.360 nan 0.000 0.447 361 N N -0.043 118.762 118.700 0.176 0.000 2.438 361 N HA -0.175 4.565 4.740 0.000 0.000 0.295 361 N C 0.335 175.860 175.510 0.025 0.000 1.416 361 N CA 0.137 53.210 53.050 0.038 0.000 0.646 361 N CB 0.020 38.453 38.487 -0.089 0.000 0.955 361 N HN 0.187 nan 8.380 nan 0.000 0.502 362 V N 3.356 123.300 119.914 0.051 0.000 3.141 362 V HA -0.131 3.989 4.120 0.000 0.000 0.265 362 V C 1.792 177.900 176.094 0.022 0.000 1.126 362 V CA 2.238 64.589 62.300 0.085 0.000 1.141 362 V CB -0.417 31.471 31.823 0.107 0.000 0.743 362 V HN 0.697 nan 8.190 nan 0.000 0.492 363 N N -0.640 118.030 118.700 -0.050 0.000 2.244 363 N HA -0.121 4.619 4.740 0.000 0.000 0.183 363 N C 1.195 176.748 175.510 0.071 0.000 1.016 363 N CA 1.311 54.341 53.050 -0.032 0.000 0.866 363 N CB -0.168 38.256 38.487 -0.106 0.000 0.980 363 N HN 0.676 nan 8.380 nan 0.000 0.430 364 H N -0.257 118.794 119.070 -0.031 0.000 2.517 364 H HA 0.223 4.779 4.556 0.000 0.000 0.282 364 H C -0.087 175.127 175.328 -0.191 0.000 1.023 364 H CA -0.395 55.607 56.048 -0.076 0.000 1.169 364 H CB 0.475 30.223 29.762 -0.024 0.000 1.454 364 H HN -0.102 nan 8.280 nan 0.000 0.556 365 K N 1.358 121.661 120.400 -0.162 0.000 3.071 365 K HA -0.178 4.142 4.320 0.000 0.000 0.262 365 K C -0.497 175.689 176.600 -0.690 0.000 0.977 365 K CA 0.714 56.606 56.287 -0.658 0.000 0.721 365 K CB -1.300 30.780 32.500 -0.699 0.000 1.293 365 K HN 0.303 nan 8.250 nan 0.000 0.475 366 T N 0.007 114.422 114.554 -0.232 0.000 2.863 366 T HA 0.703 5.053 4.350 0.000 0.000 0.285 366 T C -1.186 173.471 174.700 -0.071 0.000 1.009 366 T CA -0.382 61.572 62.100 -0.244 0.000 0.989 366 T CB 0.670 69.362 68.868 -0.293 0.000 1.004 366 T HN 0.301 nan 8.240 nan 0.000 0.455 367 Y N 0.815 120.777 120.300 -0.564 0.000 2.764 367 Y HA 0.730 5.280 4.550 0.000 0.000 0.331 367 Y C -2.356 173.270 175.900 -0.456 0.000 1.280 367 Y CA -2.615 55.310 58.100 -0.293 0.000 1.065 367 Y CB 0.562 39.062 38.460 0.067 0.000 1.319 367 Y HN 0.645 nan 8.280 nan 0.000 0.453 368 W N 2.730 123.945 121.300 -0.140 0.000 2.308 368 W HA 0.574 5.234 4.660 0.000 0.000 0.311 368 W C -0.169 176.160 176.519 -0.317 0.000 1.088 368 W CA -0.193 57.034 57.345 -0.195 0.000 1.309 368 W CB 1.456 31.006 29.460 0.150 0.000 1.229 368 W HN 0.560 nan 8.180 nan 0.000 0.427 369 Q N 3.278 122.836 119.800 -0.404 0.000 2.257 369 Q HA 0.401 4.742 4.340 0.000 0.000 0.255 369 Q C -1.203 174.763 176.000 -0.056 0.000 0.920 369 Q CA -0.637 55.087 55.803 -0.132 0.000 0.927 369 Q CB 0.821 29.414 28.738 -0.241 0.000 1.229 369 Q HN 0.327 nan 8.270 nan 0.000 0.433 370 F N 4.194 124.144 119.950 -0.001 0.000 2.397 370 F HA 0.540 5.067 4.527 0.000 0.000 0.331 370 F C -0.048 175.688 175.800 -0.106 0.000 1.090 370 F CA -0.625 57.345 58.000 -0.051 0.000 1.065 370 F CB 1.153 40.095 39.000 -0.097 0.000 1.184 370 F HN 0.447 nan 8.300 nan 0.000 0.499 371 L N -0.479 120.745 121.223 0.003 0.000 2.556 371 L HA 0.589 4.929 4.340 0.000 0.000 0.257 371 L C -0.968 175.847 176.870 -0.092 0.000 0.955 371 L CA -0.875 53.928 54.840 -0.062 0.000 0.850 371 L CB 1.800 43.821 42.059 -0.063 0.000 1.398 371 L HN 0.427 nan 8.230 nan 0.000 0.412 372 S N 1.050 116.700 115.700 -0.083 0.000 2.410 372 S HA 0.689 5.159 4.470 0.000 0.000 0.304 372 S C 0.740 175.341 174.600 0.001 0.000 1.095 372 S CA 0.770 58.944 58.200 -0.042 0.000 1.089 372 S CB 0.210 63.410 63.200 -0.001 0.000 0.968 372 S HN 1.648 nan 8.310 nan 0.000 0.480 373 G N 3.960 112.746 108.800 -0.024 0.000 2.687 373 G HA2 -0.296 3.664 3.960 0.000 0.000 0.303 373 G HA3 -0.296 3.664 3.960 0.000 0.000 0.303 373 G C 0.826 175.703 174.900 -0.038 0.000 1.209 373 G CA 0.509 45.615 45.100 0.011 0.000 0.968 373 G HN 1.393 nan 8.290 nan 0.000 0.549 374 V N 2.105 122.020 119.914 0.001 0.000 3.612 374 V HA 0.395 4.516 4.120 0.000 0.000 0.268 374 V C 1.553 177.641 176.094 -0.009 0.000 1.365 374 V CA 2.022 64.316 62.300 -0.011 0.000 1.044 374 V CB 0.257 32.087 31.823 0.011 0.000 0.820 374 V HN 1.500 nan 8.190 nan 0.000 0.444 375 T N 0.953 115.510 114.554 0.005 0.000 2.817 375 T HA 0.493 4.843 4.350 0.000 0.000 0.293 375 T C -2.680 172.012 174.700 -0.013 0.000 0.964 375 T CA -1.831 60.273 62.100 0.007 0.000 1.085 375 T CB 1.103 69.987 68.868 0.027 0.000 0.921 375 T HN 0.151 nan 8.240 nan 0.000 0.502 376 P HA 0.227 nan 4.420 nan 0.000 0.271 376 P C -0.345 176.926 177.300 -0.047 0.000 1.216 376 P CA -0.738 62.352 63.100 -0.016 0.000 0.776 376 P CB 0.338 32.043 31.700 0.009 0.000 0.881 377 L N 3.751 124.915 121.223 -0.098 0.000 2.461 377 L HA 0.058 4.398 4.340 0.000 0.000 0.272 377 L C 1.719 178.522 176.870 -0.111 0.000 1.197 377 L CA 0.766 55.484 54.840 -0.204 0.000 0.836 377 L CB -0.302 41.514 42.059 -0.404 0.000 1.105 377 L HN 0.481 nan 8.230 nan 0.000 0.477 378 N N 0.757 119.424 118.700 -0.056 0.000 2.235 378 N HA 0.074 4.814 4.740 0.000 0.000 0.209 378 N C -0.217 175.296 175.510 0.004 0.000 1.122 378 N CA -0.002 53.056 53.050 0.012 0.000 0.845 378 N CB 0.557 39.102 38.487 0.098 0.000 1.004 378 N HN 0.674 nan 8.380 nan 0.000 0.499 379 E N -0.954 119.208 120.200 -0.063 0.000 2.408 379 E HA 0.546 4.896 4.350 0.000 0.000 0.275 379 E C -0.505 176.003 176.600 -0.154 0.000 0.935 379 E CA -1.145 55.203 56.400 -0.087 0.000 0.775 379 E CB 1.983 31.745 29.700 0.105 0.000 1.277 379 E HN 0.184 nan 8.360 nan 0.000 0.455 380 G N -0.284 108.423 108.800 -0.154 0.000 2.616 380 G HA2 0.236 4.196 3.960 0.000 0.000 0.268 380 G HA3 0.236 4.196 3.960 0.000 0.000 0.268 380 G C 1.068 175.858 174.900 -0.184 0.000 1.213 380 G CA -0.087 44.897 45.100 -0.194 0.000 0.926 380 G HN 0.386 nan 8.290 nan 0.000 0.523 381 V N -2.595 117.143 119.914 -0.295 0.000 2.720 381 V HA 0.062 4.182 4.120 0.000 0.000 0.256 381 V C 2.396 178.428 176.094 -0.103 0.000 1.082 381 V CA 2.171 64.309 62.300 -0.268 0.000 1.101 381 V CB -0.742 30.854 31.823 -0.379 0.000 0.693 381 V HN 0.792 nan 8.190 nan 0.000 0.479 382 A N -0.690 122.096 122.820 -0.057 0.000 2.251 382 A HA 0.145 4.465 4.320 0.000 0.000 0.209 382 A C 1.592 179.201 177.584 0.041 0.000 1.187 382 A CA 0.973 53.007 52.037 -0.005 0.000 0.823 382 A CB -0.252 18.752 19.000 0.007 0.000 0.846 382 A HN 0.554 nan 8.150 nan 0.000 0.486 383 D N -2.522 117.916 120.400 0.064 0.000 2.514 383 D HA 0.145 4.785 4.640 0.000 0.000 0.249 383 D C 0.012 176.396 176.300 0.141 0.000 1.036 383 D CA 0.119 54.212 54.000 0.156 0.000 0.911 383 D CB -0.097 40.798 40.800 0.158 0.000 1.145 383 D HN 0.346 nan 8.370 nan 0.000 0.495 384 Y N 1.503 121.781 120.300 -0.037 0.000 2.511 384 Y HA 0.211 4.761 4.550 0.000 0.000 0.332 384 Y C 0.049 175.910 175.900 -0.065 0.000 1.177 384 Y CA 0.266 58.334 58.100 -0.052 0.000 1.422 384 Y CB 0.305 38.705 38.460 -0.100 0.000 1.271 384 Y HN -0.151 nan 8.280 nan 0.000 0.550 385 I N 9.225 129.414 120.570 -0.634 0.000 2.428 385 I HA 0.255 4.425 4.170 0.000 0.000 0.279 385 I C -2.255 173.480 176.117 -0.636 0.000 1.040 385 I CA -2.068 58.956 61.300 -0.461 0.000 1.171 385 I CB 0.960 38.794 38.000 -0.277 0.000 1.312 385 I HN 0.523 nan 8.210 nan 0.000 0.470 386 P HA 0.071 nan 4.420 nan 0.000 0.268 386 P C -0.432 176.744 177.300 -0.206 0.000 1.204 386 P CA -0.051 62.860 63.100 -0.316 0.000 0.768 386 P CB 0.318 31.941 31.700 -0.128 0.000 0.842 387 F N 1.230 121.155 119.950 -0.041 0.000 2.294 387 F HA 0.373 4.901 4.527 0.000 0.000 0.319 387 F C 1.668 177.451 175.800 -0.029 0.000 1.107 387 F CA -1.502 56.478 58.000 -0.034 0.000 1.094 387 F CB -1.498 37.497 39.000 -0.008 0.000 1.508 387 F HN 0.316 nan 8.300 nan 0.000 0.506 388 N N 0.431 119.375 118.700 0.407 0.000 2.009 388 N HA -0.326 4.414 4.740 0.000 0.000 0.166 388 N C -0.314 175.161 175.510 -0.058 0.000 0.837 388 N CA 2.569 55.690 53.050 0.118 0.000 0.866 388 N CB -1.356 37.227 38.487 0.161 0.000 0.972 388 N HN 0.759 nan 8.380 nan 0.000 0.987 389 H N -0.651 118.613 119.070 0.323 0.000 2.355 389 H HA 0.558 5.114 4.556 0.000 0.000 0.232 389 H C -0.331 175.216 175.328 0.365 0.000 1.422 389 H CA 0.241 56.439 56.048 0.251 0.000 1.261 389 H CB -0.165 29.691 29.762 0.156 0.000 1.595 389 H HN 0.658 nan 8.280 nan 0.000 0.529 390 E N 0.809 121.245 120.200 0.393 0.000 2.338 390 E HA 0.080 4.430 4.350 0.000 0.000 0.272 390 E C -0.833 175.907 176.600 0.234 0.000 1.029 390 E CA -0.703 55.833 56.400 0.226 0.000 0.872 390 E CB 0.348 29.750 29.700 -0.497 0.000 1.015 390 E HN 0.808 nan 8.360 nan 0.000 0.417 391 H N 2.294 121.450 119.070 0.142 0.000 2.787 391 H HA 0.423 4.979 4.556 0.000 0.000 0.275 391 H C -0.684 174.698 175.328 0.090 0.000 1.183 391 H CA -0.539 55.583 56.048 0.124 0.000 1.290 391 H CB 0.056 29.894 29.762 0.127 0.000 1.438 391 H HN 0.493 nan 8.280 nan 0.000 0.487 392 I N 5.444 126.086 120.570 0.121 0.000 2.312 392 I HA 0.108 4.278 4.170 0.000 0.000 0.290 392 I C 0.133 176.300 176.117 0.084 0.000 1.008 392 I CA -0.315 61.005 61.300 0.034 0.000 1.226 392 I CB 1.569 39.597 38.000 0.047 0.000 1.371 392 I HN 0.505 nan 8.210 nan 0.000 0.468 393 T N 4.869 119.356 114.554 -0.111 0.000 2.929 393 T HA 0.610 4.960 4.350 0.000 0.000 0.284 393 T C 0.109 174.687 174.700 -0.203 0.000 1.014 393 T CA -0.617 61.389 62.100 -0.157 0.000 1.051 393 T CB 1.807 70.502 68.868 -0.289 0.000 1.028 393 T HN 0.653 nan 8.240 nan 0.000 0.485 394 A N 2.664 125.335 122.820 -0.249 0.000 3.105 394 A HA 0.461 4.781 4.320 0.000 0.000 0.336 394 A C 0.048 177.626 177.584 -0.010 0.000 1.042 394 A CA -0.734 51.075 52.037 -0.380 0.000 0.851 394 A CB -0.391 18.306 19.000 -0.505 0.000 1.068 394 A HN 0.629 nan 8.150 nan 0.000 0.477 395 N N 0.749 119.383 118.700 -0.110 0.000 2.475 395 N HA 0.148 4.888 4.740 0.000 0.000 0.267 395 N C -0.826 174.571 175.510 -0.188 0.000 1.169 395 N CA -0.155 52.828 53.050 -0.112 0.000 0.947 395 N CB 0.091 38.469 38.487 -0.182 0.000 1.061 395 N HN 0.387 nan 8.380 nan 0.000 0.466 396 F N 3.739 123.380 119.950 -0.515 0.000 2.515 396 F HA 0.234 4.761 4.527 0.000 0.000 0.353 396 F C 0.756 176.209 175.800 -0.578 0.000 1.213 396 F CA -0.127 57.295 58.000 -0.963 0.000 1.194 396 F CB -0.126 38.020 39.000 -1.424 0.000 1.488 396 F HN 0.344 nan 8.300 nan 0.000 0.619 397 T N 3.433 117.507 114.554 -0.800 0.000 2.893 397 T HA 0.489 4.839 4.350 0.000 0.000 0.281 397 T C -0.363 174.016 174.700 -0.535 0.000 1.027 397 T CA -0.329 61.450 62.100 -0.536 0.000 0.953 397 T CB 1.048 69.713 68.868 -0.338 0.000 1.434 397 T HN 0.616 nan 8.240 nan 0.000 0.597 398 Q N -0.626 119.037 119.800 -0.228 0.000 2.445 398 Q HA 0.571 4.911 4.340 0.000 0.000 0.281 398 Q C -1.536 174.520 176.000 0.095 0.000 1.101 398 Q CA -0.931 54.785 55.803 -0.146 0.000 0.833 398 Q CB 2.130 30.740 28.738 -0.215 0.000 1.416 398 Q HN 0.745 nan 8.270 nan 0.000 0.451 399 Y N 0.000 120.340 120.300 0.067 0.000 2.660 399 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 399 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 399 Y CB 0.000 38.391 38.460 -0.116 0.000 1.050 399 Y HN 0.000 nan 8.280 nan 0.000 0.758