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 1qh4_1_C DATA FIRST_RESID 2 DATA SEQUENCE PFSNSHNLLK MKYSVDDEYP DLSVHNNHMA KVLTLDLYKK LRDRQTSSGF DATA SEQUENCE TLDDVIQTGV DNPGHPFIMT VGCVAGDEES YEVFKELFDP VIEDRHGGYK DATA SEQUENCE PTDEHKTDLN ADNLQGGDDL DPNYVLSSRV RTGRSIRGFC LPPHCSRGER DATA SEQUENCE RAIEKLSVEA LGSLGGDLKG KYYALRNMTD AEQQQLIDDH FLFDKPVSPL DATA SEQUENCE LLASGMARDW PDARGIWHND NKTFLVWINE EDHLRVISMQ KGGNMKEVFT DATA SEQUENCE RFCTGLTQIE TLFKSKNYEF MWNPHLGYIL TCPSNLGTGL RAGVHIKLPN DATA SEQUENCE LGKHEKFGEV LKRLRLQKRG TGGVDTAAVG GVFDVSNADR LGFSEVELVQ DATA SEQUENCE MVVDGVKLLI EMEKRLEKGQ SIDDLMPAQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.236 177.300 -0.107 0.000 1.155 2 P CA 0.000 62.940 63.100 -0.266 0.000 0.800 2 P CB 0.000 31.323 31.700 -0.628 0.000 0.726 3 F N -0.849 119.141 119.950 0.067 0.000 2.182 3 F HA -0.347 4.180 4.527 -0.000 0.000 0.318 3 F C 2.187 177.965 175.800 -0.036 0.000 0.129 3 F CA 1.492 59.516 58.000 0.040 0.000 0.911 3 F CB -1.884 37.126 39.000 0.015 0.000 4.131 3 F HN 0.483 nan 8.300 nan 0.000 0.140 4 S N 0.187 115.971 115.700 0.140 0.000 2.428 4 S HA -0.155 4.314 4.470 -0.000 0.000 0.230 4 S C 1.555 175.885 174.600 -0.450 0.000 1.014 4 S CA 1.123 59.206 58.200 -0.194 0.000 0.957 4 S CB -0.594 62.589 63.200 -0.028 0.000 0.784 4 S HN 0.720 nan 8.310 nan 0.000 0.499 5 N N 1.711 120.325 118.700 -0.144 0.000 2.364 5 N HA -0.138 4.601 4.740 -0.000 0.000 0.183 5 N C 1.786 177.200 175.510 -0.160 0.000 1.022 5 N CA 1.194 54.171 53.050 -0.122 0.000 0.883 5 N CB -0.476 37.998 38.487 -0.022 0.000 0.965 5 N HN 0.520 nan 8.380 nan 0.000 0.438 6 S N 0.706 116.299 115.700 -0.178 0.000 2.389 6 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 6 S C 1.159 175.736 174.600 -0.039 0.000 1.052 6 S CA 1.453 59.588 58.200 -0.108 0.000 1.053 6 S CB -0.548 62.670 63.200 0.030 0.000 0.886 6 S HN 0.718 nan 8.310 nan 0.000 0.456 7 H N -0.815 118.294 119.070 0.066 0.000 2.505 7 H HA 0.384 4.939 4.556 -0.000 0.000 0.260 7 H C -0.362 175.003 175.328 0.061 0.000 1.168 7 H CA -0.617 55.471 56.048 0.068 0.000 0.945 7 H CB -1.009 28.806 29.762 0.087 0.000 1.800 7 H HN 0.201 nan 8.280 nan 0.000 0.586 8 N N 2.254 120.949 118.700 -0.008 0.000 2.402 8 N HA 0.021 4.760 4.740 -0.000 0.000 0.259 8 N C 1.030 176.584 175.510 0.074 0.000 1.167 8 N CA -0.209 52.861 53.050 0.033 0.000 0.949 8 N CB 0.578 39.061 38.487 -0.007 0.000 1.212 8 N HN 0.434 nan 8.380 nan 0.000 0.493 9 L N 3.292 124.574 121.223 0.098 0.000 2.265 9 L HA -0.112 4.227 4.340 -0.000 0.000 0.215 9 L C 1.818 178.746 176.870 0.096 0.000 1.117 9 L CA 0.716 55.612 54.840 0.094 0.000 0.782 9 L CB -0.169 41.944 42.059 0.089 0.000 0.914 9 L HN 0.537 nan 8.230 nan 0.000 0.441 10 L N -0.336 120.953 121.223 0.111 0.000 2.456 10 L HA -0.134 4.206 4.340 -0.000 0.000 0.224 10 L C 2.287 179.302 176.870 0.242 0.000 1.148 10 L CA 0.734 55.671 54.840 0.162 0.000 0.825 10 L CB -0.581 41.593 42.059 0.192 0.000 0.937 10 L HN 0.279 nan 8.230 nan 0.000 0.450 11 K N 0.904 121.408 120.400 0.173 0.000 2.218 11 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 11 K C 2.132 178.854 176.600 0.202 0.000 1.046 11 K CA 1.786 58.188 56.287 0.191 0.000 0.933 11 K CB -0.246 32.313 32.500 0.099 0.000 0.728 11 K HN 0.463 nan 8.250 nan 0.000 0.454 12 M N 0.725 120.403 119.600 0.130 0.000 2.460 12 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 12 M C 1.724 178.056 176.300 0.054 0.000 1.071 12 M CA 1.641 56.989 55.300 0.080 0.000 1.096 12 M CB -0.266 32.366 32.600 0.054 0.000 1.408 12 M HN -0.072 nan 8.290 nan 0.000 0.463 13 K N -0.364 120.061 120.400 0.043 0.000 2.400 13 K HA 0.061 4.381 4.320 -0.000 0.000 0.194 13 K C -0.689 175.749 176.600 -0.270 0.000 1.033 13 K CA 0.062 56.276 56.287 -0.121 0.000 1.021 13 K CB -0.066 32.319 32.500 -0.192 0.000 0.808 13 K HN 0.356 nan 8.250 nan 0.000 0.505 14 Y N 1.776 122.095 120.300 0.030 0.000 2.376 14 Y HA 0.185 4.735 4.550 -0.000 0.000 0.325 14 Y C 0.795 176.722 175.900 0.045 0.000 1.199 14 Y CA -0.766 57.356 58.100 0.037 0.000 1.206 14 Y CB 1.531 40.016 38.460 0.042 0.000 1.229 14 Y HN 0.092 nan 8.280 nan 0.000 0.480 15 S N -0.111 115.699 115.700 0.183 0.000 2.624 15 S HA 0.146 4.615 4.470 -0.000 0.000 0.263 15 S C 0.940 175.641 174.600 0.168 0.000 1.287 15 S CA -0.646 57.630 58.200 0.127 0.000 0.990 15 S CB 0.843 64.095 63.200 0.086 0.000 0.950 15 S HN 0.485 nan 8.310 nan 0.000 0.561 16 V N 1.794 121.791 119.914 0.139 0.000 2.332 16 V HA -0.178 3.941 4.120 -0.000 0.000 0.248 16 V C 2.283 178.495 176.094 0.198 0.000 1.055 16 V CA 2.375 64.796 62.300 0.203 0.000 1.038 16 V CB -1.173 30.729 31.823 0.131 0.000 0.651 16 V HN 1.007 nan 8.190 nan 0.000 0.450 17 D N -0.881 119.583 120.400 0.107 0.000 2.277 17 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 17 D C 1.528 177.887 176.300 0.098 0.000 0.962 17 D CA 0.729 54.777 54.000 0.080 0.000 0.865 17 D CB -0.516 40.301 40.800 0.027 0.000 0.939 17 D HN 0.340 nan 8.370 nan 0.000 0.510 18 D N 0.832 121.304 120.400 0.120 0.000 2.144 18 D HA -0.113 4.526 4.640 -0.000 0.000 0.199 18 D C 1.674 178.011 176.300 0.062 0.000 0.984 18 D CA 0.959 55.029 54.000 0.116 0.000 0.834 18 D CB 0.089 41.027 40.800 0.231 0.000 0.955 18 D HN 0.283 nan 8.370 nan 0.000 0.465 19 E N -0.583 119.683 120.200 0.111 0.000 2.415 19 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 19 E C 0.295 176.833 176.600 -0.104 0.000 1.007 19 E CA -0.314 56.127 56.400 0.069 0.000 0.890 19 E CB -0.080 29.762 29.700 0.237 0.000 0.891 19 E HN 0.309 nan 8.360 nan 0.000 0.496 20 Y N 4.777 124.881 120.300 -0.326 0.000 2.721 20 Y HA 0.018 4.568 4.550 -0.000 0.000 0.329 20 Y C -1.928 173.676 175.900 -0.494 0.000 1.211 20 Y CA -2.348 55.317 58.100 -0.725 0.000 1.512 20 Y CB 0.241 38.465 38.460 -0.393 0.000 1.249 20 Y HN -0.066 nan 8.280 nan 0.000 0.549 21 P HA 0.003 nan 4.420 nan 0.000 0.272 21 P C -1.021 175.847 177.300 -0.720 0.000 1.230 21 P CA -0.194 62.495 63.100 -0.685 0.000 0.788 21 P CB 0.777 32.108 31.700 -0.615 0.000 0.949 22 D N 1.810 121.942 120.400 -0.447 0.000 2.411 22 D HA 0.145 4.785 4.640 -0.000 0.000 0.225 22 D C 0.250 176.278 176.300 -0.453 0.000 1.156 22 D CA -0.168 53.632 54.000 -0.334 0.000 0.874 22 D CB -0.318 40.377 40.800 -0.175 0.000 1.034 22 D HN 0.221 nan 8.370 nan 0.000 0.502 23 L N 2.799 123.719 121.223 -0.504 0.000 2.965 23 L HA 0.145 4.485 4.340 -0.000 0.000 0.254 23 L C 1.763 178.510 176.870 -0.204 0.000 1.220 23 L CA -0.232 54.193 54.840 -0.692 0.000 1.023 23 L CB 0.174 41.880 42.059 -0.589 0.000 1.355 23 L HN 0.218 nan 8.230 nan 0.000 0.545 24 S N 0.513 116.171 115.700 -0.069 0.000 2.442 24 S HA -0.113 4.357 4.470 -0.000 0.000 0.236 24 S C 1.577 176.225 174.600 0.080 0.000 1.007 24 S CA 1.531 59.740 58.200 0.015 0.000 0.965 24 S CB 0.003 63.205 63.200 0.003 0.000 0.773 24 S HN 0.480 nan 8.310 nan 0.000 0.504 25 V N -1.276 118.758 119.914 0.200 0.000 3.176 25 V HA 0.417 4.537 4.120 -0.000 0.000 0.332 25 V C -0.353 175.736 176.094 -0.009 0.000 1.414 25 V CA -0.614 61.725 62.300 0.065 0.000 1.133 25 V CB -0.792 31.023 31.823 -0.013 0.000 1.088 25 V HN 0.194 nan 8.190 nan 0.000 0.473 26 H N 1.816 120.832 119.070 -0.090 0.000 2.487 26 H HA 0.666 5.222 4.556 -0.000 0.000 0.333 26 H C -0.056 175.209 175.328 -0.105 0.000 1.114 26 H CA -0.326 55.659 56.048 -0.105 0.000 1.310 26 H CB 1.247 30.944 29.762 -0.108 0.000 1.462 26 H HN 0.355 nan 8.280 nan 0.000 0.516 27 N N 2.259 120.930 118.700 -0.048 0.000 2.752 27 N HA 0.095 4.835 4.740 -0.000 0.000 0.260 27 N C -1.730 173.709 175.510 -0.118 0.000 1.562 27 N CA -0.696 52.299 53.050 -0.092 0.000 0.788 27 N CB -0.088 38.323 38.487 -0.127 0.000 1.192 27 N HN 0.807 nan 8.380 nan 0.000 0.503 28 N N -1.105 117.543 118.700 -0.087 0.000 2.610 28 N HA 0.316 5.056 4.740 -0.000 0.000 0.264 28 N C 0.353 175.811 175.510 -0.087 0.000 1.348 28 N CA -0.636 52.348 53.050 -0.109 0.000 0.819 28 N CB 0.760 39.228 38.487 -0.032 0.000 1.521 28 N HN -0.073 nan 8.380 nan 0.000 0.497 29 H N -0.029 119.050 119.070 0.014 0.000 2.353 29 H HA -0.092 4.463 4.556 -0.000 0.000 0.300 29 H C 1.433 176.773 175.328 0.020 0.000 1.090 29 H CA 1.649 57.711 56.048 0.023 0.000 1.327 29 H CB 0.043 29.828 29.762 0.038 0.000 1.383 29 H HN 0.560 nan 8.280 nan 0.000 0.508 30 M N 0.989 120.667 119.600 0.130 0.000 2.080 30 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 30 M C 2.375 178.683 176.300 0.014 0.000 1.068 30 M CA 1.874 57.202 55.300 0.046 0.000 1.109 30 M CB -0.709 31.894 32.600 0.005 0.000 1.342 30 M HN 0.201 nan 8.290 nan 0.000 0.405 31 A N 0.103 122.921 122.820 -0.003 0.000 2.019 31 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 31 A C 2.109 179.689 177.584 -0.007 0.000 1.164 31 A CA 1.700 53.715 52.037 -0.038 0.000 0.644 31 A CB -0.578 18.405 19.000 -0.029 0.000 0.805 31 A HN 0.649 nan 8.150 nan 0.000 0.449 32 K N -0.696 119.714 120.400 0.018 0.000 2.211 32 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 32 K C 1.593 178.220 176.600 0.046 0.000 1.050 32 K CA 1.261 57.565 56.287 0.029 0.000 0.945 32 K CB -0.047 32.479 32.500 0.044 0.000 0.732 32 K HN 0.351 nan 8.250 nan 0.000 0.451 33 V N 0.743 120.691 119.914 0.055 0.000 2.795 33 V HA -0.008 4.112 4.120 -0.000 0.000 0.243 33 V C 0.724 176.855 176.094 0.062 0.000 1.069 33 V CA 0.055 62.392 62.300 0.061 0.000 1.089 33 V CB -0.011 31.853 31.823 0.068 0.000 0.756 33 V HN 0.182 nan 8.190 nan 0.000 0.471 34 L N 2.250 123.507 121.223 0.057 0.000 2.499 34 L HA 0.304 4.644 4.340 -0.000 0.000 0.273 34 L C 0.427 177.394 176.870 0.161 0.000 1.195 34 L CA 1.079 55.980 54.840 0.103 0.000 0.882 34 L CB 0.544 42.642 42.059 0.064 0.000 1.133 34 L HN 0.506 nan 8.230 nan 0.000 0.483 35 T N 1.445 116.109 114.554 0.183 0.000 2.916 35 T HA 0.324 4.673 4.350 -0.000 0.000 0.292 35 T C 0.706 175.400 174.700 -0.011 0.000 1.064 35 T CA -0.796 61.375 62.100 0.118 0.000 1.011 35 T CB 1.070 69.959 68.868 0.034 0.000 1.152 35 T HN 0.477 nan 8.240 nan 0.000 0.510 36 L N 0.936 121.905 121.223 -0.423 0.000 2.042 36 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 36 L C 2.122 178.866 176.870 -0.210 0.000 1.076 36 L CA 2.199 56.603 54.840 -0.727 0.000 0.749 36 L CB -0.941 40.710 42.059 -0.680 0.000 0.893 36 L HN 0.944 nan 8.230 nan 0.000 0.432 37 D N -1.046 119.286 120.400 -0.112 0.000 2.097 37 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 37 D C 2.124 178.429 176.300 0.008 0.000 0.989 37 D CA 1.359 55.336 54.000 -0.040 0.000 0.827 37 D CB -0.139 40.644 40.800 -0.028 0.000 0.966 37 D HN 0.292 nan 8.370 nan 0.000 0.456 38 L N -0.380 120.868 121.223 0.041 0.000 2.093 38 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 38 L C 2.087 179.019 176.870 0.104 0.000 1.085 38 L CA 1.484 56.367 54.840 0.072 0.000 0.755 38 L CB -1.006 41.105 42.059 0.087 0.000 0.904 38 L HN 0.130 nan 8.230 nan 0.000 0.435 39 Y N 0.575 120.896 120.300 0.035 0.000 2.145 39 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 39 Y C 2.715 178.636 175.900 0.036 0.000 1.145 39 Y CA 2.421 60.564 58.100 0.071 0.000 1.148 39 Y CB -0.183 38.404 38.460 0.212 0.000 0.981 39 Y HN 0.261 nan 8.280 nan 0.000 0.507 40 K N 0.493 120.918 120.400 0.042 0.000 2.063 40 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 40 K C 2.303 178.868 176.600 -0.059 0.000 1.048 40 K CA 1.999 58.273 56.287 -0.022 0.000 0.928 40 K CB -0.267 32.234 32.500 0.003 0.000 0.713 40 K HN 0.276 nan 8.250 nan 0.000 0.442 41 K N 0.316 120.698 120.400 -0.030 0.000 2.097 41 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 41 K C 1.760 178.345 176.600 -0.025 0.000 1.050 41 K CA 1.279 57.554 56.287 -0.020 0.000 0.938 41 K CB 0.104 32.606 32.500 0.003 0.000 0.718 41 K HN 0.202 nan 8.250 nan 0.000 0.442 42 L N 0.414 121.615 121.223 -0.037 0.000 2.616 42 L HA 0.144 4.484 4.340 -0.000 0.000 0.229 42 L C 1.945 178.796 176.870 -0.032 0.000 1.110 42 L CA -0.122 54.734 54.840 0.027 0.000 0.884 42 L CB 0.067 42.209 42.059 0.139 0.000 1.115 42 L HN 0.140 nan 8.230 nan 0.000 0.481 43 R N 0.100 120.452 120.500 -0.246 0.000 2.280 43 R HA -0.099 4.241 4.340 -0.000 0.000 0.207 43 R C 0.755 176.976 176.300 -0.132 0.000 1.043 43 R CA 1.349 57.237 56.100 -0.353 0.000 1.006 43 R CB -0.417 29.461 30.300 -0.703 0.000 0.885 43 R HN 0.322 nan 8.270 nan 0.000 0.467 44 D N 0.278 120.643 120.400 -0.059 0.000 2.369 44 D HA 0.031 4.670 4.640 -0.000 0.000 0.211 44 D C 0.064 176.375 176.300 0.019 0.000 1.077 44 D CA -0.249 53.743 54.000 -0.014 0.000 0.842 44 D CB 0.105 40.895 40.800 -0.016 0.000 0.947 44 D HN 0.123 nan 8.370 nan 0.000 0.509 45 R N 0.631 121.163 120.500 0.054 0.000 2.500 45 R HA 0.481 4.821 4.340 -0.000 0.000 0.277 45 R C 0.241 176.622 176.300 0.135 0.000 1.026 45 R CA -0.462 55.665 56.100 0.045 0.000 1.058 45 R CB 1.076 31.346 30.300 -0.051 0.000 1.078 45 R HN 0.206 nan 8.270 nan 0.000 0.509 46 Q N -0.450 119.395 119.800 0.075 0.000 2.377 46 Q HA 0.301 4.641 4.340 -0.000 0.000 0.279 46 Q C -0.866 175.184 176.000 0.083 0.000 1.049 46 Q CA -1.032 54.864 55.803 0.154 0.000 0.825 46 Q CB 1.774 30.592 28.738 0.133 0.000 1.401 46 Q HN 0.690 nan 8.270 nan 0.000 0.404 47 T N -0.754 113.898 114.554 0.164 0.000 2.726 47 T HA 0.154 4.504 4.350 -0.000 0.000 0.294 47 T C 0.930 175.699 174.700 0.115 0.000 1.013 47 T CA 0.187 62.355 62.100 0.114 0.000 0.996 47 T CB 0.771 69.747 68.868 0.180 0.000 1.016 47 T HN 0.587 nan 8.240 nan 0.000 0.529 48 S N 0.567 116.319 115.700 0.087 0.000 2.442 48 S HA -0.077 4.392 4.470 -0.000 0.000 0.236 48 S C 2.114 176.783 174.600 0.114 0.000 1.007 48 S CA 1.080 59.327 58.200 0.079 0.000 0.965 48 S CB -0.550 62.680 63.200 0.050 0.000 0.773 48 S HN 0.943 nan 8.310 nan 0.000 0.504 49 S N 0.242 116.043 115.700 0.170 0.000 2.575 49 S HA 0.402 4.872 4.470 -0.000 0.000 0.215 49 S C 1.362 176.192 174.600 0.383 0.000 0.966 49 S CA 0.523 58.872 58.200 0.247 0.000 0.911 49 S CB 0.065 63.447 63.200 0.303 0.000 0.780 49 S HN 0.728 nan 8.310 nan 0.000 0.514 50 G N 0.365 109.343 108.800 0.296 0.000 2.141 50 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.231 50 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.231 50 G C -0.222 174.829 174.900 0.252 0.000 0.984 50 G CA -0.132 45.139 45.100 0.285 0.000 0.660 50 G HN 0.510 nan 8.290 nan 0.000 0.525 51 F N 3.020 122.955 119.950 -0.024 0.000 2.443 51 F HA 0.566 5.093 4.527 -0.000 0.000 0.353 51 F C 1.216 177.062 175.800 0.077 0.000 1.101 51 F CA 0.619 58.502 58.000 -0.196 0.000 1.226 51 F CB 1.082 39.929 39.000 -0.255 0.000 1.140 51 F HN 0.307 nan 8.300 nan 0.000 0.557 52 T N 3.152 117.495 114.554 -0.352 0.000 2.940 52 T HA 0.318 4.668 4.350 -0.000 0.000 0.288 52 T C 0.712 174.982 174.700 -0.717 0.000 1.045 52 T CA -0.840 61.118 62.100 -0.237 0.000 1.018 52 T CB 1.347 70.108 68.868 -0.179 0.000 1.151 52 T HN 0.610 nan 8.240 nan 0.000 0.529 53 L N 0.631 121.436 121.223 -0.695 0.000 2.083 53 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 53 L C 1.907 178.485 176.870 -0.486 0.000 1.083 53 L CA 2.042 56.381 54.840 -0.835 0.000 0.752 53 L CB -0.986 40.797 42.059 -0.461 0.000 0.899 53 L HN 0.729 nan 8.230 nan 0.000 0.433 54 D N -0.233 119.979 120.400 -0.313 0.000 2.144 54 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 54 D C 1.783 177.896 176.300 -0.311 0.000 0.984 54 D CA 1.344 55.227 54.000 -0.195 0.000 0.834 54 D CB -0.180 40.561 40.800 -0.099 0.000 0.955 54 D HN 0.444 nan 8.370 nan 0.000 0.465 55 D N 0.117 120.200 120.400 -0.528 0.000 2.117 55 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 55 D C 2.314 178.272 176.300 -0.570 0.000 0.987 55 D CA 0.442 54.004 54.000 -0.730 0.000 0.829 55 D CB -0.222 39.636 40.800 -1.569 0.000 0.961 55 D HN 0.077 nan 8.370 nan 0.000 0.460 56 V N 2.126 121.682 119.914 -0.597 0.000 2.287 56 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 56 V C 2.434 178.434 176.094 -0.156 0.000 1.053 56 V CA 1.655 63.824 62.300 -0.218 0.000 1.027 56 V CB -0.509 31.046 31.823 -0.446 0.000 0.646 56 V HN 0.321 nan 8.190 nan 0.000 0.447 57 I N -2.321 118.123 120.570 -0.211 0.000 3.728 57 I HA 0.059 4.229 4.170 -0.000 0.000 0.307 57 I C 2.202 178.266 176.117 -0.089 0.000 1.276 57 I CA 0.684 61.902 61.300 -0.136 0.000 1.285 57 I CB -0.232 37.682 38.000 -0.143 0.000 1.038 57 I HN 0.213 nan 8.210 nan 0.000 0.445 58 Q N 1.766 121.512 119.800 -0.090 0.000 2.112 58 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 58 Q C 2.309 178.304 176.000 -0.008 0.000 0.987 58 Q CA 2.978 58.751 55.803 -0.050 0.000 0.858 58 Q CB -0.622 28.091 28.738 -0.042 0.000 0.905 58 Q HN 0.549 nan 8.270 nan 0.000 0.420 59 T N -1.590 112.969 114.554 0.009 0.000 2.788 59 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 59 T C 1.520 176.237 174.700 0.028 0.000 1.044 59 T CA 1.473 63.592 62.100 0.032 0.000 1.139 59 T CB -0.592 68.305 68.868 0.048 0.000 0.867 59 T HN 0.533 nan 8.240 nan 0.000 0.454 60 G N 0.106 108.918 108.800 0.020 0.000 2.484 60 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 60 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 60 G C 1.607 176.551 174.900 0.073 0.000 1.130 60 G CA 0.791 45.913 45.100 0.036 0.000 0.784 60 G HN 0.502 nan 8.290 nan 0.000 0.543 61 V N 1.265 121.186 119.914 0.012 0.000 2.323 61 V HA -0.095 4.024 4.120 -0.000 0.000 0.244 61 V C 2.400 178.571 176.094 0.128 0.000 1.041 61 V CA 2.007 64.310 62.300 0.006 0.000 1.025 61 V CB -0.326 31.442 31.823 -0.092 0.000 0.656 61 V HN 0.211 nan 8.190 nan 0.000 0.451 62 D N 0.016 120.449 120.400 0.055 0.000 2.224 62 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 62 D C 0.740 177.039 176.300 -0.002 0.000 0.965 62 D CA 0.844 54.865 54.000 0.035 0.000 0.852 62 D CB -0.148 40.673 40.800 0.035 0.000 0.947 62 D HN 0.388 nan 8.370 nan 0.000 0.494 63 N N 0.802 119.493 118.700 -0.015 0.000 2.696 63 N HA 0.143 4.882 4.740 -0.000 0.000 0.246 63 N C -2.080 173.324 175.510 -0.177 0.000 1.057 63 N CA -1.074 51.923 53.050 -0.088 0.000 0.867 63 N CB 2.205 40.666 38.487 -0.042 0.000 1.141 63 N HN -0.055 nan 8.380 nan 0.000 0.517 64 P HA -0.038 nan 4.420 nan 0.000 0.220 64 P C 0.804 177.880 177.300 -0.373 0.000 1.148 64 P CA 1.097 63.820 63.100 -0.629 0.000 0.803 64 P CB 0.455 31.604 31.700 -0.919 0.000 0.782 65 G N -1.822 106.725 108.800 -0.422 0.000 2.483 65 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.521 65 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.521 65 G C -1.306 173.167 174.900 -0.712 0.000 1.278 65 G CA -0.836 44.020 45.100 -0.407 0.000 0.965 65 G HN 0.183 nan 8.290 nan 0.000 0.504 66 H N -0.201 118.840 119.070 -0.048 0.000 2.834 66 H HA 0.557 5.113 4.556 -0.000 0.000 0.369 66 H C -1.713 173.591 175.328 -0.039 0.000 1.174 66 H CA -1.011 55.024 56.048 -0.022 0.000 1.165 66 H CB 2.230 32.004 29.762 0.019 0.000 1.820 66 H HN 0.401 nan 8.280 nan 0.000 0.558 67 P HA 0.126 nan 4.420 nan 0.000 0.255 67 P C -0.147 176.926 177.300 -0.379 0.000 1.427 67 P CA 0.634 63.660 63.100 -0.123 0.000 0.863 67 P CB -0.083 31.572 31.700 -0.075 0.000 1.444 68 F N -0.571 119.398 119.950 0.032 0.000 3.064 68 F HA 0.224 4.750 4.527 -0.000 0.000 0.384 68 F C 0.494 176.303 175.800 0.015 0.000 1.083 68 F CA -0.379 57.630 58.000 0.015 0.000 1.037 68 F CB 0.410 39.416 39.000 0.011 0.000 1.322 68 F HN -0.253 nan 8.300 nan 0.000 0.535 69 I N -0.741 119.929 120.570 0.167 0.000 2.411 69 I HA 0.608 4.777 4.170 -0.000 0.000 0.284 69 I C -0.502 175.643 176.117 0.047 0.000 1.012 69 I CA -1.115 60.251 61.300 0.110 0.000 1.119 69 I CB 1.380 39.451 38.000 0.117 0.000 1.261 69 I HN -0.024 nan 8.210 nan 0.000 0.448 70 M N 6.355 125.962 119.600 0.011 0.000 2.180 70 M HA 0.563 5.042 4.480 -0.000 0.000 0.358 70 M C 0.079 176.372 176.300 -0.011 0.000 1.233 70 M CA 0.335 55.596 55.300 -0.063 0.000 1.114 70 M CB 1.038 33.562 32.600 -0.127 0.000 1.594 70 M HN 0.880 nan 8.290 nan 0.000 0.467 71 T N 1.460 115.995 114.554 -0.033 0.000 2.918 71 T HA 0.535 4.885 4.350 -0.000 0.000 0.286 71 T C 0.765 175.535 174.700 0.117 0.000 1.026 71 T CA -1.105 61.023 62.100 0.046 0.000 1.031 71 T CB 1.243 70.128 68.868 0.028 0.000 1.046 71 T HN 0.416 nan 8.240 nan 0.000 0.479 72 V N 1.466 121.492 119.914 0.187 0.000 2.379 72 V HA 0.182 4.302 4.120 -0.000 0.000 0.245 72 V C 2.391 178.589 176.094 0.173 0.000 1.044 72 V CA 1.897 64.346 62.300 0.249 0.000 1.036 72 V CB -1.490 30.447 31.823 0.191 0.000 0.664 72 V HN 1.431 nan 8.190 nan 0.000 0.453 73 G N 0.120 108.987 108.800 0.111 0.000 2.143 73 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.248 73 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.248 73 G C 0.159 175.097 174.900 0.063 0.000 0.991 73 G CA 0.405 45.549 45.100 0.073 0.000 0.689 73 G HN 1.160 nan 8.290 nan 0.000 0.522 74 C N -2.099 117.264 119.300 0.105 0.000 3.311 74 C HA 0.937 5.397 4.460 -0.000 0.000 0.325 74 C C -0.066 175.051 174.990 0.212 0.000 1.352 74 C CA -0.586 58.496 59.018 0.106 0.000 1.308 74 C CB 1.685 29.438 27.740 0.022 0.000 1.619 74 C HN 1.810 nan 8.230 nan 0.000 0.469 75 V N -1.521 118.541 119.914 0.247 0.000 3.114 75 V HA 1.001 5.120 4.120 -0.000 0.000 0.308 75 V C -0.032 176.251 176.094 0.314 0.000 1.168 75 V CA -0.104 62.348 62.300 0.253 0.000 1.015 75 V CB 1.145 33.071 31.823 0.173 0.000 1.050 75 V HN 2.187 nan 8.190 nan 0.000 0.433 76 A N 1.366 124.194 122.820 0.013 0.000 2.293 76 A HA 0.818 5.138 4.320 -0.000 0.000 0.302 76 A C 1.010 178.319 177.584 -0.460 0.000 1.119 76 A CA 0.030 51.908 52.037 -0.265 0.000 0.823 76 A CB 1.179 19.747 19.000 -0.721 0.000 1.097 76 A HN 2.004 nan 8.150 nan 0.000 0.491 77 G N 0.005 108.131 108.800 -1.124 0.000 3.062 77 G HA2 0.439 4.399 3.960 -0.000 0.000 0.228 77 G HA3 0.439 4.399 3.960 -0.000 0.000 0.228 77 G C -0.227 174.301 174.900 -0.620 0.000 1.094 77 G CA 0.773 44.964 45.100 -1.517 0.000 0.782 77 G HN 0.948 nan 8.290 nan 0.000 0.541 78 D N -2.423 117.752 120.400 -0.374 0.000 2.764 78 D HA 0.040 4.679 4.640 -0.000 0.000 0.293 78 D C 0.529 176.806 176.300 -0.039 0.000 1.287 78 D CA -0.672 53.271 54.000 -0.096 0.000 0.768 78 D CB 0.507 41.304 40.800 -0.005 0.000 1.288 78 D HN -0.093 nan 8.370 nan 0.000 0.426 79 E N -0.305 119.922 120.200 0.046 0.000 2.072 79 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 79 E C 1.134 177.789 176.600 0.092 0.000 0.985 79 E CA 1.235 57.688 56.400 0.089 0.000 0.801 79 E CB 0.085 29.844 29.700 0.098 0.000 0.750 79 E HN 0.515 nan 8.360 nan 0.000 0.452 80 E N 0.058 120.296 120.200 0.064 0.000 2.267 80 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 80 E C 2.085 178.729 176.600 0.073 0.000 0.998 80 E CA 0.758 57.194 56.400 0.060 0.000 0.830 80 E CB 0.032 29.759 29.700 0.044 0.000 0.751 80 E HN 0.150 nan 8.360 nan 0.000 0.491 81 S N 0.448 116.191 115.700 0.073 0.000 2.387 81 S HA -0.183 4.287 4.470 -0.000 0.000 0.230 81 S C 1.559 176.283 174.600 0.206 0.000 1.035 81 S CA 1.140 59.465 58.200 0.208 0.000 1.014 81 S CB -0.295 62.944 63.200 0.064 0.000 0.836 81 S HN 0.354 nan 8.310 nan 0.000 0.466 82 Y N 1.246 121.566 120.300 0.032 0.000 2.421 82 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 82 Y C 2.473 178.447 175.900 0.122 0.000 1.136 82 Y CA 1.044 59.112 58.100 -0.052 0.000 1.255 82 Y CB -0.225 38.105 38.460 -0.218 0.000 0.991 82 Y HN 0.231 nan 8.280 nan 0.000 0.552 83 E N -0.335 119.979 120.200 0.190 0.000 2.057 83 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 83 E C 2.171 178.783 176.600 0.020 0.000 0.969 83 E CA 0.986 57.445 56.400 0.099 0.000 0.812 83 E CB -0.403 29.326 29.700 0.048 0.000 0.777 83 E HN 0.099 nan 8.360 nan 0.000 0.455 84 V N 0.270 120.126 119.914 -0.097 0.000 2.407 84 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 84 V C 1.043 176.797 176.094 -0.566 0.000 1.055 84 V CA 1.488 63.547 62.300 -0.401 0.000 1.049 84 V CB -0.466 30.986 31.823 -0.617 0.000 0.662 84 V HN 0.246 nan 8.190 nan 0.000 0.455 85 F N 0.334 120.391 119.950 0.178 0.000 2.750 85 F HA 0.240 4.766 4.527 -0.000 0.000 0.297 85 F C 1.775 177.704 175.800 0.215 0.000 1.138 85 F CA -0.636 57.447 58.000 0.140 0.000 1.346 85 F CB -0.551 38.486 39.000 0.061 0.000 0.965 85 F HN 0.157 nan 8.300 nan 0.000 0.514 86 K N -0.010 120.573 120.400 0.304 0.000 2.211 86 K HA -0.199 4.121 4.320 -0.000 0.000 0.204 86 K C 1.040 177.778 176.600 0.229 0.000 1.047 86 K CA 1.867 58.343 56.287 0.315 0.000 0.935 86 K CB -0.278 32.342 32.500 0.199 0.000 0.728 86 K HN 0.177 nan 8.250 nan 0.000 0.452 87 E N 0.559 120.852 120.200 0.155 0.000 2.338 87 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 87 E C 1.605 178.267 176.600 0.103 0.000 1.007 87 E CA 0.734 57.200 56.400 0.111 0.000 0.849 87 E CB 0.020 29.767 29.700 0.078 0.000 0.774 87 E HN 0.313 nan 8.360 nan 0.000 0.506 88 L N -1.217 120.060 121.223 0.090 0.000 2.189 88 L HA 0.137 4.477 4.340 -0.000 0.000 0.199 88 L C 1.475 178.368 176.870 0.039 0.000 1.074 88 L CA 1.295 56.131 54.840 -0.007 0.000 0.783 88 L CB -0.318 41.638 42.059 -0.172 0.000 0.955 88 L HN -0.025 nan 8.230 nan 0.000 0.460 89 F N 0.673 120.734 119.950 0.185 0.000 2.171 89 F HA -0.150 4.376 4.527 -0.000 0.000 0.300 89 F C 2.209 178.131 175.800 0.203 0.000 1.090 89 F CA 1.375 59.505 58.000 0.216 0.000 1.293 89 F CB -0.779 38.416 39.000 0.324 0.000 1.013 89 F HN 0.182 nan 8.300 nan 0.000 0.486 90 D N 0.041 120.656 120.400 0.359 0.000 2.097 90 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 90 D C -0.399 176.027 176.300 0.209 0.000 0.989 90 D CA 1.455 55.619 54.000 0.273 0.000 0.827 90 D CB -1.764 39.157 40.800 0.201 0.000 0.966 90 D HN 0.167 nan 8.370 nan 0.000 0.456 91 P HA -0.054 nan 4.420 nan 0.000 0.219 91 P C 1.765 179.142 177.300 0.128 0.000 1.150 91 P CA 0.515 63.691 63.100 0.128 0.000 0.814 91 P CB 0.152 31.913 31.700 0.103 0.000 0.787 92 V N -0.133 119.869 119.914 0.147 0.000 2.295 92 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 92 V C 2.368 178.491 176.094 0.048 0.000 1.049 92 V CA 1.681 64.046 62.300 0.109 0.000 1.024 92 V CB -1.017 30.912 31.823 0.176 0.000 0.648 92 V HN 0.042 nan 8.190 nan 0.000 0.447 93 I N -0.224 120.458 120.570 0.185 0.000 2.252 93 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 93 I C 2.557 178.809 176.117 0.224 0.000 1.102 93 I CA 1.787 63.233 61.300 0.243 0.000 1.385 93 I CB -0.296 37.873 38.000 0.282 0.000 1.064 93 I HN 0.388 nan 8.210 nan 0.000 0.414 94 E N 0.800 121.114 120.200 0.190 0.000 2.110 94 E HA -0.299 4.050 4.350 -0.000 0.000 0.193 94 E C 1.758 178.423 176.600 0.108 0.000 0.988 94 E CA 1.677 58.180 56.400 0.171 0.000 0.804 94 E CB 0.063 29.842 29.700 0.132 0.000 0.745 94 E HN 0.353 nan 8.360 nan 0.000 0.458 95 D N -0.231 120.194 120.400 0.041 0.000 2.103 95 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 95 D C 2.069 178.296 176.300 -0.122 0.000 0.978 95 D CA 0.960 54.970 54.000 0.017 0.000 0.829 95 D CB -0.069 40.797 40.800 0.109 0.000 0.981 95 D HN -0.031 nan 8.370 nan 0.000 0.464 96 R N -0.254 119.976 120.500 -0.452 0.000 2.115 96 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 96 R C 0.810 176.856 176.300 -0.424 0.000 1.111 96 R CA 1.379 57.129 56.100 -0.582 0.000 0.976 96 R CB -0.430 29.410 30.300 -0.766 0.000 0.870 96 R HN 0.268 nan 8.270 nan 0.000 0.445 97 H N -0.875 118.179 119.070 -0.026 0.000 2.507 97 H HA 0.286 4.841 4.556 -0.000 0.000 0.281 97 H C 0.241 175.633 175.328 0.105 0.000 1.160 97 H CA 0.219 56.283 56.048 0.027 0.000 0.981 97 H CB 0.267 30.015 29.762 -0.023 0.000 1.665 97 H HN 0.437 nan 8.280 nan 0.000 0.554 98 G N 0.822 109.712 108.800 0.151 0.000 2.305 98 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.287 98 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.287 98 G C 1.144 176.140 174.900 0.160 0.000 1.036 98 G CA 0.611 45.797 45.100 0.145 0.000 0.887 98 G HN 0.924 nan 8.290 nan 0.000 0.505 99 G N -2.175 106.722 108.800 0.161 0.000 2.144 99 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 99 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 99 G C 0.312 175.309 174.900 0.162 0.000 0.988 99 G CA 0.411 45.593 45.100 0.137 0.000 0.659 99 G HN 1.773 nan 8.290 nan 0.000 0.522 100 Y N 3.196 123.553 120.300 0.095 0.000 2.677 100 Y HA 0.425 4.974 4.550 -0.000 0.000 0.335 100 Y C 0.959 176.915 175.900 0.094 0.000 1.162 100 Y CA 0.182 58.330 58.100 0.080 0.000 1.483 100 Y CB 0.402 38.900 38.460 0.064 0.000 1.209 100 Y HN 0.126 nan 8.280 nan 0.000 0.528 101 K N 7.315 127.581 120.400 -0.223 0.000 2.090 101 K HA 0.220 4.540 4.320 -0.000 0.000 0.249 101 K C -1.892 174.639 176.600 -0.115 0.000 0.995 101 K CA -1.717 54.500 56.287 -0.117 0.000 0.914 101 K CB 0.909 33.340 32.500 -0.115 0.000 1.057 101 K HN 0.351 nan 8.250 nan 0.000 0.462 102 P HA -0.136 nan 4.420 nan 0.000 0.219 102 P C 0.780 177.856 177.300 -0.374 0.000 1.146 102 P CA 1.398 64.392 63.100 -0.177 0.000 0.808 102 P CB 0.077 31.707 31.700 -0.116 0.000 0.779 103 T N -5.339 109.079 114.554 -0.226 0.000 3.144 103 T HA 0.110 4.460 4.350 -0.000 0.000 0.249 103 T C 0.416 175.006 174.700 -0.183 0.000 1.089 103 T CA -0.210 61.773 62.100 -0.195 0.000 0.989 103 T CB -0.422 68.369 68.868 -0.128 0.000 0.992 103 T HN -0.071 nan 8.240 nan 0.000 0.540 104 D N 2.147 122.391 120.400 -0.260 0.000 2.253 104 D HA 0.320 4.960 4.640 -0.000 0.000 0.249 104 D C -0.079 176.183 176.300 -0.063 0.000 1.049 104 D CA -0.386 53.427 54.000 -0.312 0.000 0.929 104 D CB 1.524 41.835 40.800 -0.815 0.000 1.176 104 D HN 0.570 nan 8.370 nan 0.000 0.437 105 E N 0.517 120.729 120.200 0.020 0.000 2.202 105 E HA 0.244 4.593 4.350 -0.000 0.000 0.272 105 E C -1.252 175.467 176.600 0.198 0.000 0.951 105 E CA -0.691 55.780 56.400 0.119 0.000 0.813 105 E CB 1.172 30.901 29.700 0.048 0.000 1.151 105 E HN 0.368 nan 8.360 nan 0.000 0.398 106 H N 2.797 121.915 119.070 0.079 0.000 2.504 106 H HA 0.342 4.898 4.556 -0.000 0.000 0.322 106 H C -1.069 174.285 175.328 0.044 0.000 1.055 106 H CA -0.621 55.432 56.048 0.007 0.000 1.231 106 H CB 0.830 30.492 29.762 -0.165 0.000 1.417 106 H HN 0.322 nan 8.280 nan 0.000 0.472 107 K N 4.201 124.286 120.400 -0.525 0.000 2.213 107 K HA 0.263 4.583 4.320 -0.000 0.000 0.270 107 K C -0.533 175.893 176.600 -0.290 0.000 1.002 107 K CA -0.740 55.399 56.287 -0.246 0.000 0.868 107 K CB 1.544 33.966 32.500 -0.130 0.000 1.093 107 K HN 0.574 nan 8.250 nan 0.000 0.454 108 T N 1.809 116.412 114.554 0.082 0.000 2.845 108 T HA 0.143 4.492 4.350 -0.000 0.000 0.288 108 T C -0.655 174.133 174.700 0.147 0.000 0.980 108 T CA -0.248 61.980 62.100 0.213 0.000 1.071 108 T CB 0.648 69.695 68.868 0.300 0.000 0.941 108 T HN 0.440 nan 8.240 nan 0.000 0.487 109 D N 2.886 123.401 120.400 0.192 0.000 2.375 109 D HA 0.216 4.856 4.640 -0.000 0.000 0.241 109 D C -0.355 176.093 176.300 0.247 0.000 1.361 109 D CA -0.437 53.666 54.000 0.172 0.000 0.995 109 D CB 0.616 41.504 40.800 0.147 0.000 1.312 109 D HN 0.360 nan 8.370 nan 0.000 0.576 110 L N 2.912 124.242 121.223 0.179 0.000 2.984 110 L HA 0.293 4.633 4.340 -0.000 0.000 0.246 110 L C 0.479 177.355 176.870 0.010 0.000 1.268 110 L CA -0.312 54.606 54.840 0.130 0.000 1.054 110 L CB -0.064 42.053 42.059 0.098 0.000 1.393 110 L HN 0.140 nan 8.230 nan 0.000 0.532 111 N N 0.919 119.655 118.700 0.059 0.000 2.500 111 N HA 0.251 4.991 4.740 -0.000 0.000 0.236 111 N C 0.841 176.380 175.510 0.048 0.000 1.022 111 N CA 0.002 53.064 53.050 0.021 0.000 0.935 111 N CB 1.714 40.224 38.487 0.040 0.000 1.147 111 N HN 0.203 nan 8.380 nan 0.000 0.512 112 A N 3.027 125.802 122.820 -0.076 0.000 2.070 112 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 112 A C 1.485 179.135 177.584 0.111 0.000 1.159 112 A CA 1.070 53.094 52.037 -0.022 0.000 0.656 112 A CB -0.129 18.753 19.000 -0.196 0.000 0.800 112 A HN 0.684 nan 8.150 nan 0.000 0.453 113 D N 0.289 120.724 120.400 0.057 0.000 2.309 113 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 113 D C 0.870 177.219 176.300 0.082 0.000 0.968 113 D CA 0.749 54.785 54.000 0.060 0.000 0.882 113 D CB -0.211 40.608 40.800 0.032 0.000 0.918 113 D HN 0.347 nan 8.370 nan 0.000 0.503 114 N N 0.442 119.207 118.700 0.108 0.000 2.515 114 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 114 N C 0.554 176.136 175.510 0.120 0.000 1.109 114 N CA -0.030 53.083 53.050 0.106 0.000 0.903 114 N CB 0.115 38.669 38.487 0.112 0.000 0.969 114 N HN 0.205 nan 8.380 nan 0.000 0.450 115 L N 1.706 123.027 121.223 0.164 0.000 2.349 115 L HA 0.158 4.498 4.340 -0.000 0.000 0.275 115 L C -0.279 176.641 176.870 0.083 0.000 1.115 115 L CA -0.013 54.904 54.840 0.128 0.000 0.820 115 L CB 0.734 42.905 42.059 0.188 0.000 1.135 115 L HN -0.041 nan 8.230 nan 0.000 0.445 116 Q N 4.511 124.341 119.800 0.050 0.000 2.325 116 Q HA 0.561 4.901 4.340 -0.000 0.000 0.262 116 Q C 0.478 176.495 176.000 0.029 0.000 0.968 116 Q CA 0.298 56.124 55.803 0.038 0.000 0.877 116 Q CB 1.319 30.075 28.738 0.029 0.000 1.253 116 Q HN 1.017 nan 8.270 nan 0.000 0.448 117 G N 1.873 110.692 108.800 0.032 0.000 2.562 117 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.250 117 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.250 117 G C 0.528 175.446 174.900 0.031 0.000 1.269 117 G CA 0.209 45.325 45.100 0.026 0.000 0.919 117 G HN 1.478 nan 8.290 nan 0.000 0.574 118 G N -1.036 107.777 108.800 0.022 0.000 2.157 118 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.248 118 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.248 118 G C 0.888 175.808 174.900 0.034 0.000 0.979 118 G CA 1.406 46.519 45.100 0.021 0.000 0.650 118 G HN 2.039 nan 8.290 nan 0.000 0.529 119 D N -0.328 120.093 120.400 0.036 0.000 2.355 119 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 119 D C 0.345 176.667 176.300 0.036 0.000 1.004 119 D CA 0.636 54.660 54.000 0.040 0.000 0.880 119 D CB 0.412 41.234 40.800 0.038 0.000 0.911 119 D HN 0.252 nan 8.370 nan 0.000 0.528 120 D N 0.659 121.079 120.400 0.032 0.000 3.060 120 D HA 0.190 4.830 4.640 -0.000 0.000 0.326 120 D C -0.174 176.147 176.300 0.035 0.000 1.253 120 D CA -0.338 53.682 54.000 0.034 0.000 0.737 120 D CB 0.596 41.414 40.800 0.031 0.000 1.260 120 D HN 0.110 nan 8.370 nan 0.000 0.542 121 L N 0.958 122.203 121.223 0.036 0.000 2.540 121 L HA 0.027 4.367 4.340 -0.000 0.000 0.276 121 L C 1.037 177.946 176.870 0.064 0.000 1.212 121 L CA 0.169 55.033 54.840 0.040 0.000 0.893 121 L CB 0.362 42.445 42.059 0.040 0.000 1.138 121 L HN 0.073 nan 8.230 nan 0.000 0.491 122 D N 6.290 126.737 120.400 0.078 0.000 2.479 122 D HA -0.024 4.616 4.640 -0.000 0.000 0.257 122 D C -1.444 174.955 176.300 0.164 0.000 1.230 122 D CA -1.270 52.809 54.000 0.131 0.000 0.912 122 D CB 1.161 42.067 40.800 0.177 0.000 1.130 122 D HN 0.267 nan 8.370 nan 0.000 0.515 123 P HA -0.055 nan 4.420 nan 0.000 0.234 123 P C 0.619 177.946 177.300 0.045 0.000 1.167 123 P CA 0.351 63.496 63.100 0.074 0.000 0.763 123 P CB 0.365 32.093 31.700 0.047 0.000 0.835 124 N N -1.309 117.423 118.700 0.054 0.000 2.494 124 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 124 N C 1.030 176.320 175.510 -0.366 0.000 1.076 124 N CA 0.922 53.889 53.050 -0.139 0.000 0.908 124 N CB -0.225 38.153 38.487 -0.183 0.000 0.967 124 N HN 0.332 nan 8.380 nan 0.000 0.449 125 Y N -0.681 119.632 120.300 0.022 0.000 2.673 125 Y HA 0.272 4.822 4.550 -0.000 0.000 0.278 125 Y C 0.740 176.666 175.900 0.045 0.000 1.127 125 Y CA -0.149 57.969 58.100 0.030 0.000 1.261 125 Y CB 0.385 38.860 38.460 0.024 0.000 1.412 125 Y HN -0.299 nan 8.280 nan 0.000 0.496 126 V N 2.954 122.983 119.914 0.193 0.000 2.385 126 V HA 0.070 4.190 4.120 -0.000 0.000 0.269 126 V C 0.761 176.912 176.094 0.095 0.000 1.043 126 V CA 0.018 62.401 62.300 0.138 0.000 0.906 126 V CB 0.998 32.889 31.823 0.113 0.000 0.995 126 V HN 0.356 nan 8.190 nan 0.000 0.467 127 L N 3.574 124.856 121.223 0.098 0.000 2.162 127 L HA 0.137 4.477 4.340 -0.000 0.000 0.205 127 L C 0.923 177.822 176.870 0.048 0.000 1.086 127 L CA 0.818 55.702 54.840 0.073 0.000 0.778 127 L CB 0.118 42.234 42.059 0.096 0.000 0.928 127 L HN 0.836 nan 8.230 nan 0.000 0.446 128 S N -2.397 113.326 115.700 0.038 0.000 2.567 128 S HA 0.585 5.054 4.470 -0.000 0.000 0.270 128 S C -0.814 173.767 174.600 -0.030 0.000 1.152 128 S CA -0.820 57.364 58.200 -0.027 0.000 0.835 128 S CB 2.229 65.358 63.200 -0.118 0.000 1.115 128 S HN -0.077 nan 8.310 nan 0.000 0.459 129 S N 0.893 116.575 115.700 -0.029 0.000 2.538 129 S HA 0.856 5.325 4.470 -0.000 0.000 0.288 129 S C -0.803 173.785 174.600 -0.020 0.000 1.108 129 S CA -1.024 57.169 58.200 -0.013 0.000 0.971 129 S CB 1.484 64.693 63.200 0.015 0.000 1.041 129 S HN 0.935 nan 8.310 nan 0.000 0.483 130 R N 0.026 120.507 120.500 -0.032 0.000 2.707 130 R HA 0.834 5.174 4.340 -0.000 0.000 0.272 130 R C -2.177 174.083 176.300 -0.067 0.000 1.011 130 R CA -0.869 55.213 56.100 -0.030 0.000 0.893 130 R CB 1.112 31.384 30.300 -0.047 0.000 1.233 130 R HN 0.360 nan 8.270 nan 0.000 0.464 131 V N 2.209 122.072 119.914 -0.085 0.000 2.623 131 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 131 V C -0.577 175.416 176.094 -0.168 0.000 1.054 131 V CA -0.803 61.341 62.300 -0.259 0.000 0.882 131 V CB 1.656 33.163 31.823 -0.527 0.000 1.002 131 V HN 0.737 nan 8.190 nan 0.000 0.424 132 R N 2.350 122.777 120.500 -0.121 0.000 2.750 132 R HA 0.843 5.183 4.340 -0.000 0.000 0.281 132 R C -1.011 175.364 176.300 0.125 0.000 0.972 132 R CA -0.103 56.019 56.100 0.037 0.000 0.912 132 R CB 2.461 32.731 30.300 -0.050 0.000 1.187 132 R HN 0.813 nan 8.270 nan 0.000 0.464 133 T N 0.260 114.932 114.554 0.196 0.000 2.681 133 T HA 0.720 5.070 4.350 -0.000 0.000 0.296 133 T C -1.186 173.509 174.700 -0.008 0.000 1.157 133 T CA -0.266 61.910 62.100 0.127 0.000 1.025 133 T CB 1.548 70.570 68.868 0.258 0.000 1.441 133 T HN 0.701 nan 8.240 nan 0.000 0.504 134 G N 0.985 109.747 108.800 -0.062 0.000 2.574 134 G HA2 0.754 4.713 3.960 -0.000 0.000 0.299 134 G HA3 0.754 4.713 3.960 -0.000 0.000 0.299 134 G C -1.634 173.135 174.900 -0.218 0.000 1.298 134 G CA -0.617 44.418 45.100 -0.108 0.000 0.952 134 G HN 0.607 nan 8.290 nan 0.000 0.477 135 R N -0.322 120.033 120.500 -0.242 0.000 2.740 135 R HA 0.700 5.040 4.340 -0.000 0.000 0.273 135 R C -1.121 175.105 176.300 -0.122 0.000 0.998 135 R CA -0.756 55.131 56.100 -0.355 0.000 0.900 135 R CB 2.058 31.868 30.300 -0.817 0.000 1.223 135 R HN 0.532 nan 8.270 nan 0.000 0.466 136 S N 1.585 117.268 115.700 -0.029 0.000 2.513 136 S HA 0.554 5.024 4.470 -0.000 0.000 0.299 136 S C -0.087 174.747 174.600 0.390 0.000 1.087 136 S CA -0.793 57.463 58.200 0.094 0.000 1.012 136 S CB 1.450 64.613 63.200 -0.062 0.000 1.044 136 S HN 0.303 nan 8.310 nan 0.000 0.485 137 I N 2.667 123.597 120.570 0.599 0.000 2.312 137 I HA 0.299 4.468 4.170 -0.000 0.000 0.291 137 I C 0.813 177.214 176.117 0.473 0.000 1.031 137 I CA -0.440 61.114 61.300 0.423 0.000 1.293 137 I CB 0.346 38.418 38.000 0.119 0.000 1.403 137 I HN 0.662 nan 8.210 nan 0.000 0.484 138 R N 4.255 124.967 120.500 0.352 0.000 2.585 138 R HA 0.259 4.599 4.340 -0.000 0.000 0.275 138 R C 1.085 177.475 176.300 0.150 0.000 1.018 138 R CA 1.354 57.599 56.100 0.242 0.000 1.072 138 R CB 0.256 30.666 30.300 0.185 0.000 0.953 138 R HN 0.963 nan 8.270 nan 0.000 0.419 139 G N 2.667 111.484 108.800 0.028 0.000 2.176 139 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 139 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 139 G C -0.452 174.187 174.900 -0.435 0.000 0.986 139 G CA -0.123 44.844 45.100 -0.222 0.000 0.643 139 G HN 0.483 nan 8.290 nan 0.000 0.522 140 F N 0.610 120.628 119.950 0.113 0.000 2.546 140 F HA 0.654 5.181 4.527 -0.000 0.000 0.320 140 F C 1.163 177.062 175.800 0.165 0.000 1.076 140 F CA -1.102 56.952 58.000 0.090 0.000 0.928 140 F CB 1.295 40.276 39.000 -0.032 0.000 1.189 140 F HN 0.131 nan 8.300 nan 0.000 0.465 141 C N 2.930 122.419 119.300 0.315 0.000 2.700 141 C HA 0.333 4.793 4.460 -0.000 0.000 0.397 141 C C 0.741 175.921 174.990 0.318 0.000 1.301 141 C CA -0.823 58.343 59.018 0.246 0.000 2.219 141 C CB -0.327 27.537 27.740 0.206 0.000 2.699 141 C HN 0.530 nan 8.230 nan 0.000 0.669 142 L N 3.037 124.342 121.223 0.136 0.000 2.466 142 L HA 0.213 4.553 4.340 -0.000 0.000 0.257 142 L C -1.290 175.641 176.870 0.102 0.000 1.189 142 L CA -1.232 53.634 54.840 0.044 0.000 0.813 142 L CB 0.051 42.041 42.059 -0.116 0.000 1.118 142 L HN 0.412 nan 8.230 nan 0.000 0.471 143 P HA -0.097 nan 4.420 nan 0.000 0.217 143 P C -1.541 175.825 177.300 0.112 0.000 1.148 143 P CA 1.248 64.421 63.100 0.122 0.000 0.828 143 P CB -0.665 31.105 31.700 0.117 0.000 0.783 144 P HA -0.150 nan 4.420 nan 0.000 0.221 144 P C 1.165 178.594 177.300 0.214 0.000 1.145 144 P CA 1.654 64.830 63.100 0.126 0.000 0.795 144 P CB -0.169 31.625 31.700 0.157 0.000 0.775 145 H N -2.180 116.934 119.070 0.074 0.000 3.457 145 H HA 0.147 4.703 4.556 -0.000 0.000 0.255 145 H C 0.111 175.506 175.328 0.112 0.000 1.082 145 H CA -0.430 55.695 56.048 0.128 0.000 1.189 145 H CB -0.380 29.448 29.762 0.110 0.000 1.511 145 H HN 0.059 nan 8.280 nan 0.000 0.527 146 C N 2.384 121.743 119.300 0.098 0.000 2.657 146 C HA 0.535 4.995 4.460 -0.000 0.000 0.420 146 C C 1.328 176.326 174.990 0.012 0.000 1.323 146 C CA -0.307 58.744 59.018 0.054 0.000 1.894 146 C CB -0.321 27.484 27.740 0.109 0.000 2.681 146 C HN 0.646 nan 8.230 nan 0.000 0.613 147 S N 3.240 118.937 115.700 -0.005 0.000 2.614 147 S HA 0.297 4.767 4.470 -0.000 0.000 0.265 147 S C 1.122 175.730 174.600 0.015 0.000 1.303 147 S CA -0.393 57.808 58.200 0.002 0.000 1.000 147 S CB 0.517 63.716 63.200 -0.002 0.000 0.935 147 S HN 0.869 nan 8.310 nan 0.000 0.551 148 R N 0.895 121.406 120.500 0.018 0.000 2.103 148 R HA -0.088 4.252 4.340 -0.000 0.000 0.242 148 R C 2.504 178.801 176.300 -0.005 0.000 1.142 148 R CA 1.629 57.735 56.100 0.009 0.000 0.960 148 R CB -1.261 29.049 30.300 0.017 0.000 0.858 148 R HN 0.885 nan 8.270 nan 0.000 0.439 149 G N 0.878 109.683 108.800 0.007 0.000 2.421 149 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 149 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 149 G C 1.106 176.014 174.900 0.013 0.000 1.171 149 G CA 0.666 45.773 45.100 0.011 0.000 0.775 149 G HN 0.350 nan 8.290 nan 0.000 0.543 150 E N -0.224 120.001 120.200 0.041 0.000 2.058 150 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 150 E C 2.548 179.050 176.600 -0.162 0.000 0.997 150 E CA 0.687 57.128 56.400 0.069 0.000 0.801 150 E CB -0.140 29.660 29.700 0.167 0.000 0.746 150 E HN 0.334 nan 8.360 nan 0.000 0.450 151 R N 0.978 121.407 120.500 -0.118 0.000 2.081 151 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 151 R C 2.263 178.444 176.300 -0.197 0.000 1.131 151 R CA 1.297 57.295 56.100 -0.170 0.000 0.960 151 R CB 0.037 30.293 30.300 -0.073 0.000 0.856 151 R HN 0.029 nan 8.270 nan 0.000 0.436 152 R N -0.302 120.118 120.500 -0.134 0.000 2.096 152 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 152 R C 2.290 178.484 176.300 -0.177 0.000 1.127 152 R CA 1.318 57.345 56.100 -0.122 0.000 0.968 152 R CB -0.261 29.998 30.300 -0.068 0.000 0.861 152 R HN 0.238 nan 8.270 nan 0.000 0.440 153 A N 1.110 123.805 122.820 -0.210 0.000 1.902 153 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 153 A C 2.127 179.409 177.584 -0.503 0.000 1.181 153 A CA 1.237 53.117 52.037 -0.261 0.000 0.623 153 A CB -0.457 18.486 19.000 -0.094 0.000 0.818 153 A HN 0.180 nan 8.150 nan 0.000 0.443 154 I N -0.535 119.590 120.570 -0.740 0.000 2.226 154 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 154 I C 2.558 178.408 176.117 -0.446 0.000 1.100 154 I CA 1.777 62.604 61.300 -0.788 0.000 1.374 154 I CB -0.293 37.183 38.000 -0.873 0.000 1.057 154 I HN 0.535 nan 8.210 nan 0.000 0.413 155 E N 1.435 121.447 120.200 -0.314 0.000 2.058 155 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 155 E C 2.241 178.695 176.600 -0.244 0.000 0.997 155 E CA 1.598 57.870 56.400 -0.214 0.000 0.801 155 E CB -0.007 29.619 29.700 -0.124 0.000 0.746 155 E HN 0.339 nan 8.360 nan 0.000 0.450 156 K N 0.262 120.527 120.400 -0.226 0.000 2.026 156 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 156 K C 2.307 178.790 176.600 -0.195 0.000 1.048 156 K CA 1.307 57.481 56.287 -0.190 0.000 0.929 156 K CB -0.099 32.315 32.500 -0.143 0.000 0.713 156 K HN 0.157 nan 8.250 nan 0.000 0.439 157 L N 0.405 121.474 121.223 -0.257 0.000 2.093 157 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 157 L C 2.439 179.277 176.870 -0.053 0.000 1.085 157 L CA 1.045 55.749 54.840 -0.226 0.000 0.755 157 L CB -0.291 41.465 42.059 -0.504 0.000 0.904 157 L HN 0.135 nan 8.230 nan 0.000 0.435 158 S N -0.508 115.131 115.700 -0.102 0.000 2.355 158 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 158 S C 2.071 176.574 174.600 -0.162 0.000 1.031 158 S CA 1.125 59.336 58.200 0.019 0.000 0.993 158 S CB -0.219 62.958 63.200 -0.038 0.000 0.859 158 S HN 0.144 nan 8.310 nan 0.000 0.453 159 V N 2.110 121.847 119.914 -0.295 0.000 2.343 159 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 159 V C 2.527 178.486 176.094 -0.226 0.000 1.051 159 V CA 2.083 64.151 62.300 -0.388 0.000 1.036 159 V CB -0.667 30.842 31.823 -0.523 0.000 0.654 159 V HN 0.583 nan 8.190 nan 0.000 0.451 160 E N 0.558 120.666 120.200 -0.153 0.000 2.051 160 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 160 E C 2.211 178.748 176.600 -0.105 0.000 0.991 160 E CA 1.578 57.921 56.400 -0.095 0.000 0.799 160 E CB -0.278 29.389 29.700 -0.056 0.000 0.748 160 E HN 0.536 nan 8.360 nan 0.000 0.449 161 A N 1.269 124.024 122.820 -0.108 0.000 1.858 161 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 161 A C 2.289 179.691 177.584 -0.304 0.000 1.190 161 A CA 1.442 53.352 52.037 -0.212 0.000 0.617 161 A CB -0.816 17.957 19.000 -0.377 0.000 0.827 161 A HN 0.345 nan 8.150 nan 0.000 0.443 162 L N -0.505 120.470 121.223 -0.414 0.000 2.131 162 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 162 L C 2.665 179.352 176.870 -0.304 0.000 1.092 162 L CA 0.930 55.368 54.840 -0.669 0.000 0.759 162 L CB -0.683 40.647 42.059 -1.214 0.000 0.903 162 L HN 0.498 nan 8.230 nan 0.000 0.435 163 G N -1.352 107.365 108.800 -0.138 0.000 2.509 163 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 163 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 163 G C 1.598 176.500 174.900 0.004 0.000 1.124 163 G CA 0.717 45.823 45.100 0.010 0.000 0.776 163 G HN 0.357 nan 8.290 nan 0.000 0.547 164 S N -0.153 115.514 115.700 -0.056 0.000 2.524 164 S HA 0.276 4.745 4.470 -0.000 0.000 0.216 164 S C 0.901 175.481 174.600 -0.034 0.000 0.987 164 S CA -0.429 57.744 58.200 -0.045 0.000 0.909 164 S CB 0.086 63.242 63.200 -0.073 0.000 0.781 164 S HN 0.219 nan 8.310 nan 0.000 0.521 165 L N 1.764 122.969 121.223 -0.030 0.000 2.456 165 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 165 L C 0.879 177.799 176.870 0.084 0.000 1.189 165 L CA -0.382 54.468 54.840 0.016 0.000 0.846 165 L CB 0.367 42.454 42.059 0.047 0.000 1.111 165 L HN 0.212 nan 8.230 nan 0.000 0.475 166 G N 0.173 109.007 108.800 0.057 0.000 2.949 166 G HA2 0.607 4.566 3.960 -0.000 0.000 0.285 166 G HA3 0.607 4.566 3.960 -0.000 0.000 0.285 166 G C -0.031 174.899 174.900 0.049 0.000 1.395 166 G CA -0.095 45.040 45.100 0.057 0.000 0.901 166 G HN 0.942 nan 8.290 nan 0.000 0.519 167 G N 0.442 109.266 108.800 0.040 0.000 2.591 167 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.298 167 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.298 167 G C 1.116 176.042 174.900 0.043 0.000 1.195 167 G CA 1.671 46.789 45.100 0.030 0.000 0.989 167 G HN 1.234 nan 8.290 nan 0.000 0.551 168 D N 0.309 120.727 120.400 0.030 0.000 2.218 168 D HA 0.036 4.675 4.640 -0.000 0.000 0.204 168 D C 2.293 178.637 176.300 0.075 0.000 0.976 168 D CA 1.576 55.599 54.000 0.038 0.000 0.853 168 D CB -0.155 40.650 40.800 0.009 0.000 0.939 168 D HN 0.383 nan 8.370 nan 0.000 0.481 169 L N -0.242 121.036 121.223 0.091 0.000 2.667 169 L HA 0.175 4.514 4.340 -0.000 0.000 0.232 169 L C 0.842 177.907 176.870 0.326 0.000 1.138 169 L CA -0.404 54.565 54.840 0.215 0.000 0.921 169 L CB -0.173 41.963 42.059 0.128 0.000 1.180 169 L HN -0.054 nan 8.230 nan 0.000 0.487 170 K N 1.370 121.889 120.400 0.198 0.000 2.489 170 K HA 0.293 4.613 4.320 -0.000 0.000 0.278 170 K C 0.230 176.922 176.600 0.154 0.000 1.000 170 K CA 0.494 56.898 56.287 0.196 0.000 1.012 170 K CB 0.682 33.244 32.500 0.103 0.000 0.903 170 K HN 0.135 nan 8.250 nan 0.000 0.485 171 G N 2.740 111.651 108.800 0.185 0.000 2.947 171 G HA2 0.399 4.359 3.960 -0.000 0.000 0.293 171 G HA3 0.399 4.359 3.960 -0.000 0.000 0.293 171 G C -1.641 173.138 174.900 -0.200 0.000 1.243 171 G CA -0.583 44.353 45.100 -0.275 0.000 0.802 171 G HN 0.566 nan 8.290 nan 0.000 0.560 172 K N -1.086 118.958 120.400 -0.592 0.000 2.523 172 K HA 0.518 4.838 4.320 -0.000 0.000 0.257 172 K C -2.227 174.145 176.600 -0.381 0.000 0.932 172 K CA -0.798 55.254 56.287 -0.391 0.000 0.812 172 K CB 2.528 34.746 32.500 -0.469 0.000 1.326 172 K HN 0.493 nan 8.250 nan 0.000 0.433 173 Y N 2.960 123.110 120.300 -0.250 0.000 2.342 173 Y HA 0.430 4.980 4.550 -0.000 0.000 0.334 173 Y C -1.684 173.999 175.900 -0.361 0.000 1.067 173 Y CA -0.464 57.601 58.100 -0.059 0.000 1.128 173 Y CB 0.920 39.457 38.460 0.128 0.000 1.200 173 Y HN 0.487 nan 8.280 nan 0.000 0.464 174 Y N 4.641 124.575 120.300 -0.610 0.000 2.376 174 Y HA 0.638 5.188 4.550 -0.000 0.000 0.326 174 Y C 0.128 175.541 175.900 -0.812 0.000 0.970 174 Y CA -1.041 56.742 58.100 -0.529 0.000 1.248 174 Y CB 1.035 39.344 38.460 -0.252 0.000 1.117 174 Y HN 0.809 nan 8.280 nan 0.000 0.476 175 A N 3.048 125.515 122.820 -0.588 0.000 2.409 175 A HA 0.278 4.598 4.320 -0.000 0.000 0.262 175 A C 0.829 178.288 177.584 -0.208 0.000 1.113 175 A CA -0.287 51.529 52.037 -0.368 0.000 0.790 175 A CB 0.451 19.396 19.000 -0.092 0.000 1.046 175 A HN 0.899 nan 8.150 nan 0.000 0.496 176 L N 2.236 123.327 121.223 -0.220 0.000 2.131 176 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 176 L C 2.829 179.618 176.870 -0.135 0.000 1.092 176 L CA 2.317 57.028 54.840 -0.215 0.000 0.759 176 L CB -0.688 41.187 42.059 -0.306 0.000 0.903 176 L HN 0.921 nan 8.230 nan 0.000 0.435 177 R N 0.191 120.623 120.500 -0.114 0.000 2.189 177 R HA -0.085 4.254 4.340 -0.000 0.000 0.223 177 R C 0.599 176.873 176.300 -0.042 0.000 1.092 177 R CA 1.591 57.650 56.100 -0.070 0.000 0.989 177 R CB -0.572 29.695 30.300 -0.056 0.000 0.876 177 R HN 0.526 nan 8.270 nan 0.000 0.457 178 N N -0.196 118.478 118.700 -0.043 0.000 2.305 178 N HA 0.077 4.817 4.740 -0.000 0.000 0.248 178 N C -0.265 175.235 175.510 -0.017 0.000 1.290 178 N CA -0.465 52.571 53.050 -0.023 0.000 0.873 178 N CB 0.098 38.578 38.487 -0.012 0.000 1.261 178 N HN 0.098 nan 8.380 nan 0.000 0.504 179 M N 2.083 121.665 119.600 -0.029 0.000 2.261 179 M HA -0.013 4.467 4.480 -0.000 0.000 0.350 179 M C 0.230 176.524 176.300 -0.009 0.000 1.343 179 M CA 0.393 55.685 55.300 -0.014 0.000 1.003 179 M CB 0.471 33.036 32.600 -0.057 0.000 1.848 179 M HN 0.420 nan 8.290 nan 0.000 0.456 180 T N 0.598 115.157 114.554 0.008 0.000 2.849 180 T HA 0.176 4.526 4.350 -0.000 0.000 0.284 180 T C 0.710 175.400 174.700 -0.017 0.000 1.004 180 T CA -0.853 61.247 62.100 -0.000 0.000 1.021 180 T CB 0.787 69.661 68.868 0.011 0.000 1.013 180 T HN 0.663 nan 8.240 nan 0.000 0.527 181 D N 0.983 121.373 120.400 -0.017 0.000 2.123 181 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 181 D C 2.341 178.621 176.300 -0.032 0.000 0.992 181 D CA 1.822 55.807 54.000 -0.025 0.000 0.833 181 D CB -0.796 39.993 40.800 -0.018 0.000 0.954 181 D HN 0.752 nan 8.370 nan 0.000 0.455 182 A N 0.909 123.715 122.820 -0.024 0.000 1.902 182 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 182 A C 2.093 179.650 177.584 -0.046 0.000 1.181 182 A CA 1.585 53.605 52.037 -0.029 0.000 0.623 182 A CB -0.551 18.441 19.000 -0.014 0.000 0.818 182 A HN 0.218 nan 8.150 nan 0.000 0.443 183 E N -0.806 119.370 120.200 -0.038 0.000 2.077 183 E HA -0.250 4.099 4.350 -0.000 0.000 0.193 183 E C 2.265 178.773 176.600 -0.153 0.000 0.989 183 E CA 1.305 57.650 56.400 -0.092 0.000 0.800 183 E CB -0.167 29.523 29.700 -0.016 0.000 0.746 183 E HN 0.784 nan 8.360 nan 0.000 0.452 184 Q N 0.622 120.357 119.800 -0.108 0.000 2.061 184 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 184 Q C 2.257 178.195 176.000 -0.103 0.000 0.984 184 Q CA 1.665 57.402 55.803 -0.110 0.000 0.846 184 Q CB 0.032 28.724 28.738 -0.077 0.000 0.902 184 Q HN 0.055 nan 8.270 nan 0.000 0.421 185 Q N 0.182 119.931 119.800 -0.085 0.000 2.124 185 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 185 Q C 1.785 177.716 176.000 -0.115 0.000 0.977 185 Q CA 1.958 57.710 55.803 -0.084 0.000 0.850 185 Q CB -0.168 28.531 28.738 -0.065 0.000 0.901 185 Q HN 0.319 nan 8.270 nan 0.000 0.429 186 Q N -0.372 119.351 119.800 -0.128 0.000 2.079 186 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 186 Q C 1.865 177.736 176.000 -0.215 0.000 0.974 186 Q CA 1.480 57.187 55.803 -0.160 0.000 0.840 186 Q CB -0.283 28.374 28.738 -0.136 0.000 0.898 186 Q HN 0.528 nan 8.270 nan 0.000 0.430 187 L N -0.350 120.753 121.223 -0.200 0.000 2.131 187 L HA -0.140 4.199 4.340 -0.000 0.000 0.210 187 L C 2.239 179.029 176.870 -0.135 0.000 1.092 187 L CA 0.844 55.590 54.840 -0.157 0.000 0.759 187 L CB -0.381 41.607 42.059 -0.118 0.000 0.903 187 L HN 0.272 nan 8.230 nan 0.000 0.435 188 I N -0.264 120.233 120.570 -0.121 0.000 2.252 188 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 188 I C 2.015 178.006 176.117 -0.210 0.000 1.102 188 I CA 1.114 62.359 61.300 -0.091 0.000 1.385 188 I CB -0.369 37.598 38.000 -0.056 0.000 1.064 188 I HN 0.226 nan 8.210 nan 0.000 0.414 189 D N 0.836 121.083 120.400 -0.254 0.000 2.182 189 D HA -0.180 4.459 4.640 -0.000 0.000 0.201 189 D C 1.494 177.431 176.300 -0.606 0.000 0.986 189 D CA 1.217 55.008 54.000 -0.348 0.000 0.847 189 D CB -0.343 40.308 40.800 -0.248 0.000 0.942 189 D HN 0.357 nan 8.370 nan 0.000 0.467 190 D N -0.723 119.293 120.400 -0.640 0.000 2.349 190 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 190 D C -0.017 175.785 176.300 -0.831 0.000 1.016 190 D CA 0.164 53.603 54.000 -0.934 0.000 0.870 190 D CB -0.091 39.885 40.800 -1.374 0.000 0.917 190 D HN 0.423 nan 8.370 nan 0.000 0.524 191 H N -1.814 117.131 119.070 -0.208 0.000 2.903 191 H HA -0.177 4.378 4.556 -0.000 0.000 0.285 191 H C 0.281 175.827 175.328 0.363 0.000 1.231 191 H CA 0.062 56.142 56.048 0.054 0.000 1.135 191 H CB -1.781 28.022 29.762 0.068 0.000 1.328 191 H HN 0.131 nan 8.280 nan 0.000 0.388 192 F N -0.633 119.435 119.950 0.197 0.000 2.720 192 F HA 0.267 4.794 4.527 -0.000 0.000 0.301 192 F C 1.128 177.185 175.800 0.429 0.000 1.103 192 F CA -0.466 57.727 58.000 0.323 0.000 1.291 192 F CB 0.210 39.291 39.000 0.136 0.000 1.086 192 F HN 0.112 nan 8.300 nan 0.000 0.592 193 L N 1.303 122.747 121.223 0.368 0.000 2.397 193 L HA 0.314 4.654 4.340 -0.000 0.000 0.271 193 L C -0.368 176.521 176.870 0.032 0.000 1.148 193 L CA -0.373 54.520 54.840 0.088 0.000 0.825 193 L CB 0.367 42.416 42.059 -0.016 0.000 1.117 193 L HN 0.018 nan 8.230 nan 0.000 0.456 194 F N 1.040 120.767 119.950 -0.371 0.000 2.561 194 F HA 0.706 5.232 4.527 -0.000 0.000 0.321 194 F C -0.588 175.126 175.800 -0.144 0.000 1.065 194 F CA -1.017 56.699 58.000 -0.474 0.000 0.934 194 F CB 0.895 39.222 39.000 -1.121 0.000 1.215 194 F HN 0.332 nan 8.300 nan 0.000 0.471 195 D N 0.767 121.234 120.400 0.112 0.000 2.384 195 D HA 0.214 4.853 4.640 -0.000 0.000 0.250 195 D C -0.971 175.299 176.300 -0.050 0.000 1.029 195 D CA -0.791 53.236 54.000 0.045 0.000 0.990 195 D CB 1.641 42.428 40.800 -0.021 0.000 1.175 195 D HN 0.650 nan 8.370 nan 0.000 0.532 196 K N 0.879 121.011 120.400 -0.446 0.000 2.489 196 K HA 0.104 4.423 4.320 -0.000 0.000 0.278 196 K C -2.314 173.889 176.600 -0.661 0.000 1.000 196 K CA -0.817 54.690 56.287 -1.301 0.000 1.012 196 K CB 0.095 31.865 32.500 -1.216 0.000 0.903 196 K HN 0.019 nan 8.250 nan 0.000 0.485 197 P HA -0.102 nan 4.420 nan 0.000 0.266 197 P C 0.065 177.250 177.300 -0.192 0.000 1.195 197 P CA -0.224 62.724 63.100 -0.253 0.000 0.768 197 P CB 0.750 32.347 31.700 -0.171 0.000 0.838 198 V N -0.615 119.237 119.914 -0.102 0.000 3.605 198 V HA 0.146 4.266 4.120 -0.000 0.000 0.284 198 V C 0.793 176.872 176.094 -0.024 0.000 1.386 198 V CA 0.176 62.438 62.300 -0.064 0.000 1.053 198 V CB -0.142 31.652 31.823 -0.049 0.000 0.857 198 V HN 0.496 nan 8.190 nan 0.000 0.436 199 S N 3.101 118.794 115.700 -0.011 0.000 2.533 199 S HA 0.257 4.727 4.470 -0.000 0.000 0.282 199 S C -0.572 174.041 174.600 0.022 0.000 1.304 199 S CA -0.405 57.804 58.200 0.015 0.000 1.063 199 S CB 1.071 64.288 63.200 0.029 0.000 0.881 199 S HN 0.455 nan 8.310 nan 0.000 0.493 200 P HA -0.067 nan 4.420 nan 0.000 0.222 200 P C 1.303 178.629 177.300 0.044 0.000 1.147 200 P CA 0.541 63.663 63.100 0.036 0.000 0.790 200 P CB 0.036 31.756 31.700 0.033 0.000 0.780 201 L N -0.929 120.320 121.223 0.043 0.000 2.056 201 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 201 L C 2.732 179.635 176.870 0.055 0.000 1.078 201 L CA 1.647 56.516 54.840 0.047 0.000 0.749 201 L CB -1.711 40.378 42.059 0.050 0.000 0.901 201 L HN -0.084 nan 8.230 nan 0.000 0.433 202 L N -1.755 119.499 121.223 0.052 0.000 2.068 202 L HA -0.146 4.194 4.340 -0.000 0.000 0.204 202 L C 2.419 179.325 176.870 0.061 0.000 1.076 202 L CA 0.770 55.642 54.840 0.054 0.000 0.753 202 L CB -0.491 41.594 42.059 0.044 0.000 0.910 202 L HN 0.185 nan 8.230 nan 0.000 0.439 203 L N 0.083 121.343 121.223 0.061 0.000 2.042 203 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 203 L C 2.784 179.747 176.870 0.155 0.000 1.076 203 L CA 1.225 56.123 54.840 0.097 0.000 0.749 203 L CB -0.718 41.388 42.059 0.077 0.000 0.893 203 L HN 0.260 nan 8.230 nan 0.000 0.432 204 A N -0.307 122.589 122.820 0.127 0.000 2.125 204 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 204 A C 2.381 180.016 177.584 0.086 0.000 1.156 204 A CA 1.638 53.767 52.037 0.154 0.000 0.671 204 A CB -0.486 18.573 19.000 0.099 0.000 0.794 204 A HN 0.537 nan 8.150 nan 0.000 0.459 205 S N -2.330 113.388 115.700 0.030 0.000 2.558 205 S HA 0.377 4.846 4.470 -0.000 0.000 0.217 205 S C 1.425 175.941 174.600 -0.139 0.000 0.975 205 S CA 1.032 59.222 58.200 -0.017 0.000 0.912 205 S CB -0.181 63.048 63.200 0.049 0.000 0.776 205 S HN 1.837 nan 8.310 nan 0.000 0.526 206 G N 1.825 110.474 108.800 -0.252 0.000 2.176 206 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.253 206 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.253 206 G C 0.644 175.510 174.900 -0.057 0.000 0.979 206 G CA 0.486 45.342 45.100 -0.407 0.000 0.641 206 G HN 0.786 nan 8.290 nan 0.000 0.530 207 M N -0.555 119.067 119.600 0.036 0.000 2.562 207 M HA 0.674 5.153 4.480 -0.000 0.000 0.257 207 M C 1.954 178.365 176.300 0.186 0.000 1.099 207 M CA 2.019 57.385 55.300 0.109 0.000 1.099 207 M CB -0.108 32.557 32.600 0.109 0.000 1.427 207 M HN 0.835 nan 8.290 nan 0.000 0.489 208 A N 0.431 123.363 122.820 0.186 0.000 2.337 208 A HA 0.307 4.627 4.320 -0.000 0.000 0.227 208 A C 0.667 178.440 177.584 0.316 0.000 1.259 208 A CA -0.508 51.687 52.037 0.264 0.000 0.870 208 A CB -0.459 18.597 19.000 0.093 0.000 0.927 208 A HN 0.493 nan 8.150 nan 0.000 0.497 209 R N 1.048 121.701 120.500 0.255 0.000 2.698 209 R HA 0.129 4.469 4.340 -0.000 0.000 0.266 209 R C -0.199 176.242 176.300 0.235 0.000 1.026 209 R CA 0.562 56.803 56.100 0.236 0.000 1.102 209 R CB 0.082 30.494 30.300 0.186 0.000 0.978 209 R HN 0.399 nan 8.270 nan 0.000 0.436 210 D N -0.407 120.115 120.400 0.203 0.000 3.059 210 D HA -0.244 4.396 4.640 -0.000 0.000 0.220 210 D C -0.448 175.955 176.300 0.171 0.000 1.169 210 D CA 0.869 54.961 54.000 0.152 0.000 0.902 210 D CB -0.871 39.985 40.800 0.093 0.000 1.116 210 D HN 0.574 nan 8.370 nan 0.000 0.417 211 W N 2.612 123.951 121.300 0.066 0.000 2.257 211 W HA 0.084 4.744 4.660 -0.000 0.000 0.337 211 W C -1.387 175.158 176.519 0.042 0.000 1.321 211 W CA -0.287 57.095 57.345 0.061 0.000 1.267 211 W CB 0.317 29.816 29.460 0.065 0.000 1.187 211 W HN 0.002 nan 8.180 nan 0.000 0.565 212 P HA -0.002 nan 4.420 nan 0.000 0.259 212 P C -0.095 176.928 177.300 -0.463 0.000 1.530 212 P CA -0.007 62.639 63.100 -0.757 0.000 1.022 212 P CB -0.079 31.345 31.700 -0.461 0.000 1.514 213 D N 1.678 121.945 120.400 -0.222 0.000 2.531 213 D HA 0.056 4.696 4.640 -0.000 0.000 0.239 213 D C 0.928 177.139 176.300 -0.149 0.000 1.144 213 D CA 1.160 55.082 54.000 -0.130 0.000 0.869 213 D CB 0.506 41.277 40.800 -0.049 0.000 1.160 213 D HN 0.230 nan 8.370 nan 0.000 0.484 214 A N 3.106 125.863 122.820 -0.104 0.000 2.899 214 A HA -0.279 4.041 4.320 -0.000 0.000 0.257 214 A C 0.278 177.825 177.584 -0.062 0.000 1.335 214 A CA 1.108 53.106 52.037 -0.065 0.000 0.924 214 A CB -1.248 17.708 19.000 -0.073 0.000 1.105 214 A HN 0.602 nan 8.150 nan 0.000 0.765 215 R N -0.491 119.922 120.500 -0.145 0.000 2.486 215 R HA 0.720 5.059 4.340 -0.000 0.000 0.286 215 R C 0.674 176.988 176.300 0.024 0.000 0.999 215 R CA 0.713 56.761 56.100 -0.087 0.000 0.993 215 R CB 1.539 31.610 30.300 -0.381 0.000 1.084 215 R HN 1.130 nan 8.270 nan 0.000 0.487 216 G N 0.791 109.737 108.800 0.242 0.000 2.608 216 G HA2 0.592 4.551 3.960 -0.000 0.000 0.291 216 G HA3 0.592 4.551 3.960 -0.000 0.000 0.291 216 G C -1.510 173.597 174.900 0.345 0.000 1.425 216 G CA -0.637 44.544 45.100 0.134 0.000 0.787 216 G HN 0.390 nan 8.290 nan 0.000 0.484 217 I N 0.003 120.673 120.570 0.167 0.000 2.466 217 I HA 0.474 4.643 4.170 -0.000 0.000 0.289 217 I C -1.303 175.116 176.117 0.503 0.000 1.026 217 I CA -0.468 61.081 61.300 0.415 0.000 1.078 217 I CB 2.431 40.591 38.000 0.268 0.000 1.249 217 I HN 0.621 nan 8.210 nan 0.000 0.429 218 W N 7.402 128.940 121.300 0.397 0.000 2.702 218 W HA 0.620 5.280 4.660 -0.000 0.000 0.331 218 W C -0.986 175.667 176.519 0.223 0.000 1.049 218 W CA -0.145 57.387 57.345 0.312 0.000 1.230 218 W CB 1.110 30.741 29.460 0.285 0.000 1.408 218 W HN 0.625 nan 8.180 nan 0.000 0.492 219 H N 1.852 120.533 119.070 -0.648 0.000 3.016 219 H HA 0.488 5.043 4.556 -0.000 0.000 0.362 219 H C -0.538 174.088 175.328 -1.169 0.000 1.233 219 H CA -1.267 54.335 56.048 -0.745 0.000 1.124 219 H CB 0.758 30.308 29.762 -0.352 0.000 1.850 219 H HN 0.419 nan 8.280 nan 0.000 0.549 220 N N 0.756 119.128 118.700 -0.547 0.000 2.467 220 N HA -0.002 4.738 4.740 -0.000 0.000 0.262 220 N C -0.183 175.366 175.510 0.064 0.000 1.234 220 N CA -0.138 52.759 53.050 -0.255 0.000 0.952 220 N CB 0.558 39.102 38.487 0.096 0.000 1.158 220 N HN 0.739 nan 8.380 nan 0.000 0.463 221 D N 0.141 120.560 120.400 0.032 0.000 2.178 221 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 221 D C 0.677 177.060 176.300 0.138 0.000 0.980 221 D CA 1.182 55.241 54.000 0.098 0.000 0.842 221 D CB -0.194 40.639 40.800 0.054 0.000 0.948 221 D HN 0.549 nan 8.370 nan 0.000 0.472 222 N N 0.796 119.570 118.700 0.123 0.000 2.515 222 N HA -0.049 4.690 4.740 -0.000 0.000 0.185 222 N C -0.013 175.582 175.510 0.142 0.000 1.109 222 N CA 0.238 53.356 53.050 0.114 0.000 0.903 222 N CB 0.075 38.621 38.487 0.099 0.000 0.969 222 N HN 0.256 nan 8.380 nan 0.000 0.450 223 K N -0.857 119.665 120.400 0.203 0.000 3.096 223 K HA -0.155 4.165 4.320 -0.000 0.000 0.266 223 K C 0.150 176.919 176.600 0.282 0.000 1.043 223 K CA 1.052 57.505 56.287 0.275 0.000 0.758 223 K CB -2.308 30.292 32.500 0.167 0.000 1.260 223 K HN 0.446 nan 8.250 nan 0.000 0.481 224 T N -2.934 111.759 114.554 0.231 0.000 3.040 224 T HA 0.299 4.648 4.350 -0.000 0.000 0.266 224 T C -0.156 174.731 174.700 0.310 0.000 1.005 224 T CA -0.313 61.923 62.100 0.227 0.000 0.906 224 T CB 0.153 69.128 68.868 0.179 0.000 1.082 224 T HN 0.206 nan 8.240 nan 0.000 0.531 225 F N 1.477 121.475 119.950 0.081 0.000 2.607 225 F HA 0.730 5.257 4.527 -0.000 0.000 0.322 225 F C -1.949 173.894 175.800 0.072 0.000 1.176 225 F CA -2.143 55.925 58.000 0.114 0.000 0.977 225 F CB 2.007 41.136 39.000 0.214 0.000 1.242 225 F HN 0.081 nan 8.300 nan 0.000 0.465 226 L N 6.645 127.659 121.223 -0.349 0.000 2.386 226 L HA 0.907 5.247 4.340 -0.000 0.000 0.271 226 L C -1.798 174.875 176.870 -0.328 0.000 0.993 226 L CA -0.670 53.953 54.840 -0.362 0.000 0.819 226 L CB 2.124 43.800 42.059 -0.638 0.000 1.294 226 L HN 0.351 nan 8.230 nan 0.000 0.414 227 V N 3.442 123.375 119.914 0.032 0.000 2.638 227 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 227 V C -1.292 175.049 176.094 0.412 0.000 1.052 227 V CA -0.495 61.849 62.300 0.073 0.000 0.885 227 V CB 1.845 33.714 31.823 0.076 0.000 0.999 227 V HN 0.682 nan 8.190 nan 0.000 0.424 228 W N 4.674 126.043 121.300 0.114 0.000 2.478 228 W HA 0.706 5.366 4.660 -0.000 0.000 0.318 228 W C -0.335 176.243 176.519 0.099 0.000 1.062 228 W CA -1.490 55.959 57.345 0.172 0.000 1.210 228 W CB 1.276 30.706 29.460 -0.050 0.000 1.325 228 W HN 0.329 nan 8.180 nan 0.000 0.496 229 I N 4.828 125.638 120.570 0.400 0.000 2.378 229 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 229 I C 0.162 176.371 176.117 0.154 0.000 0.992 229 I CA -0.722 60.722 61.300 0.240 0.000 1.154 229 I CB 1.066 39.219 38.000 0.256 0.000 1.315 229 I HN 0.418 nan 8.210 nan 0.000 0.448 230 N N 3.508 122.261 118.700 0.088 0.000 2.776 230 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 230 N C 0.504 176.041 175.510 0.046 0.000 1.111 230 N CA 0.968 54.055 53.050 0.061 0.000 0.711 230 N CB -0.704 37.787 38.487 0.006 0.000 1.065 230 N HN 0.767 nan 8.380 nan 0.000 0.556 231 E N 0.851 121.039 120.200 -0.019 0.000 3.257 231 E HA 0.108 4.458 4.350 -0.000 0.000 0.402 231 E C 0.936 177.588 176.600 0.087 0.000 0.383 231 E CA -0.112 56.273 56.400 -0.025 0.000 2.262 231 E CB 0.201 29.586 29.700 -0.526 0.000 2.162 231 E HN 0.302 nan 8.360 nan 0.000 0.484 232 E N 0.059 120.295 120.200 0.060 0.000 2.208 232 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 232 E C -0.126 176.505 176.600 0.052 0.000 0.988 232 E CA 0.667 57.112 56.400 0.075 0.000 0.828 232 E CB 0.284 30.030 29.700 0.076 0.000 0.763 232 E HN 0.221 nan 8.360 nan 0.000 0.478 233 D N -2.420 118.004 120.400 0.041 0.000 2.592 233 D HA 0.163 4.803 4.640 -0.000 0.000 0.263 233 D C 0.461 176.801 176.300 0.067 0.000 1.132 233 D CA -0.518 53.477 54.000 -0.009 0.000 0.996 233 D CB 0.798 41.572 40.800 -0.044 0.000 1.442 233 D HN 0.015 nan 8.370 nan 0.000 0.486 234 H N -0.466 118.607 119.070 0.006 0.000 2.319 234 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 234 H C 0.235 175.565 175.328 0.003 0.000 1.097 234 H CA 0.885 56.924 56.048 -0.015 0.000 1.285 234 H CB 0.360 30.103 29.762 -0.032 0.000 1.368 234 H HN -0.018 nan 8.280 nan 0.000 0.495 235 L N 0.311 121.610 121.223 0.126 0.000 2.401 235 L HA 0.475 4.814 4.340 -0.000 0.000 0.266 235 L C -0.583 176.293 176.870 0.011 0.000 0.991 235 L CA -0.673 54.212 54.840 0.076 0.000 0.818 235 L CB 2.692 44.794 42.059 0.071 0.000 1.321 235 L HN 0.034 nan 8.230 nan 0.000 0.413 236 R N 2.060 122.573 120.500 0.022 0.000 2.480 236 R HA 0.725 5.064 4.340 -0.000 0.000 0.306 236 R C -1.423 174.783 176.300 -0.157 0.000 0.958 236 R CA -0.781 55.281 56.100 -0.063 0.000 0.861 236 R CB 2.727 33.006 30.300 -0.035 0.000 1.171 236 R HN 0.263 nan 8.270 nan 0.000 0.445 237 V N 5.290 125.099 119.914 -0.175 0.000 2.487 237 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 237 V C -0.627 175.390 176.094 -0.128 0.000 1.028 237 V CA -0.737 61.418 62.300 -0.241 0.000 0.860 237 V CB 1.772 33.455 31.823 -0.233 0.000 0.991 237 V HN 0.575 nan 8.190 nan 0.000 0.427 238 I N 3.400 123.823 120.570 -0.246 0.000 2.499 238 I HA 0.515 4.685 4.170 -0.000 0.000 0.288 238 I C -0.055 176.084 176.117 0.037 0.000 1.048 238 I CA -0.115 61.132 61.300 -0.090 0.000 1.062 238 I CB 2.224 40.077 38.000 -0.244 0.000 1.238 238 I HN 0.533 nan 8.210 nan 0.000 0.426 239 S N 7.599 123.462 115.700 0.272 0.000 2.475 239 S HA 0.930 5.400 4.470 -0.000 0.000 0.298 239 S C -0.541 174.170 174.600 0.185 0.000 1.119 239 S CA -0.614 57.803 58.200 0.361 0.000 1.085 239 S CB 0.726 64.227 63.200 0.502 0.000 1.028 239 S HN 0.627 nan 8.310 nan 0.000 0.489 240 M N 3.333 123.035 119.600 0.170 0.000 2.520 240 M HA 0.554 5.033 4.480 -0.000 0.000 0.280 240 M C -2.205 174.162 176.300 0.111 0.000 1.232 240 M CA -0.511 54.853 55.300 0.107 0.000 0.892 240 M CB 1.279 33.930 32.600 0.085 0.000 1.728 240 M HN 0.639 nan 8.290 nan 0.000 0.475 241 Q N 1.235 121.079 119.800 0.073 0.000 2.345 241 Q HA 0.530 4.870 4.340 -0.000 0.000 0.275 241 Q C -1.370 174.653 176.000 0.037 0.000 1.063 241 Q CA -0.944 54.898 55.803 0.065 0.000 0.819 241 Q CB 3.740 32.517 28.738 0.064 0.000 1.356 241 Q HN 0.712 nan 8.270 nan 0.000 0.418 242 K N 0.718 121.140 120.400 0.035 0.000 2.414 242 K HA 0.424 4.744 4.320 -0.000 0.000 0.272 242 K C 0.470 177.088 176.600 0.029 0.000 0.993 242 K CA 1.006 57.308 56.287 0.025 0.000 0.964 242 K CB 0.386 32.901 32.500 0.026 0.000 0.925 242 K HN 0.846 nan 8.250 nan 0.000 0.487 243 G N 0.760 109.578 108.800 0.030 0.000 2.615 243 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 243 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 243 G C 0.317 175.242 174.900 0.041 0.000 1.339 243 G CA -0.452 44.670 45.100 0.037 0.000 0.884 243 G HN 0.752 nan 8.290 nan 0.000 0.559 244 G N -0.481 108.346 108.800 0.045 0.000 3.575 244 G HA2 0.362 4.321 3.960 -0.000 0.000 0.273 244 G HA3 0.362 4.321 3.960 -0.000 0.000 0.273 244 G C 0.407 175.332 174.900 0.042 0.000 1.053 244 G CA 0.711 45.839 45.100 0.047 0.000 0.803 244 G HN 0.709 nan 8.290 nan 0.000 0.528 245 N N 1.386 120.112 118.700 0.044 0.000 3.034 245 N HA 0.127 4.866 4.740 -0.000 0.000 0.265 245 N C 1.455 176.998 175.510 0.056 0.000 1.166 245 N CA -0.445 52.633 53.050 0.047 0.000 1.081 245 N CB 0.826 39.341 38.487 0.047 0.000 1.378 245 N HN 0.100 nan 8.380 nan 0.000 0.520 246 M N 2.674 122.303 119.600 0.048 0.000 2.229 246 M HA -0.088 4.391 4.480 -0.000 0.000 0.264 246 M C 1.820 178.177 176.300 0.096 0.000 1.063 246 M CA 1.618 56.948 55.300 0.049 0.000 1.114 246 M CB -0.066 32.539 32.600 0.010 0.000 1.387 246 M HN 0.289 nan 8.290 nan 0.000 0.420 247 K N 0.295 120.751 120.400 0.093 0.000 2.032 247 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 247 K C 1.783 178.465 176.600 0.137 0.000 1.048 247 K CA 2.134 58.502 56.287 0.135 0.000 0.927 247 K CB -0.334 32.224 32.500 0.097 0.000 0.712 247 K HN 0.574 nan 8.250 nan 0.000 0.441 248 E N -0.331 119.926 120.200 0.096 0.000 2.077 248 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 248 E C 1.947 178.609 176.600 0.103 0.000 0.989 248 E CA 1.414 57.863 56.400 0.081 0.000 0.800 248 E CB -0.004 29.733 29.700 0.062 0.000 0.746 248 E HN 0.111 nan 8.360 nan 0.000 0.452 249 V N 0.952 120.940 119.914 0.123 0.000 2.343 249 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 249 V C 2.017 178.248 176.094 0.229 0.000 1.051 249 V CA 1.679 64.070 62.300 0.151 0.000 1.036 249 V CB -0.475 31.418 31.823 0.116 0.000 0.654 249 V HN 0.251 nan 8.190 nan 0.000 0.451 250 F N 1.364 121.346 119.950 0.053 0.000 2.206 250 F HA -0.125 4.401 4.527 -0.000 0.000 0.298 250 F C 2.414 178.306 175.800 0.153 0.000 1.090 250 F CA 1.942 59.989 58.000 0.077 0.000 1.323 250 F CB -0.794 38.216 39.000 0.018 0.000 1.028 250 F HN 0.118 nan 8.300 nan 0.000 0.492 251 T N 0.643 115.220 114.554 0.038 0.000 2.684 251 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 251 T C 2.145 176.799 174.700 -0.077 0.000 1.036 251 T CA 1.818 63.872 62.100 -0.076 0.000 1.148 251 T CB -0.348 68.514 68.868 -0.010 0.000 0.863 251 T HN 0.256 nan 8.240 nan 0.000 0.436 252 R N -0.172 120.323 120.500 -0.009 0.000 2.075 252 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 252 R C 2.233 178.473 176.300 -0.099 0.000 1.126 252 R CA 1.243 57.297 56.100 -0.078 0.000 0.963 252 R CB -0.512 29.776 30.300 -0.021 0.000 0.858 252 R HN 0.395 nan 8.270 nan 0.000 0.435 253 F N 0.948 120.863 119.950 -0.058 0.000 2.065 253 F HA -0.327 4.200 4.527 -0.000 0.000 0.298 253 F C 2.198 177.955 175.800 -0.071 0.000 1.112 253 F CA 1.840 59.876 58.000 0.059 0.000 1.212 253 F CB -0.652 38.437 39.000 0.148 0.000 0.975 253 F HN 0.091 nan 8.300 nan 0.000 0.476 254 C N -0.636 118.598 119.300 -0.110 0.000 2.432 254 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 254 C C 2.924 177.777 174.990 -0.228 0.000 1.249 254 C CA 1.822 60.691 59.018 -0.248 0.000 1.725 254 C CB -1.418 26.115 27.740 -0.345 0.000 2.028 254 C HN 0.668 nan 8.230 nan 0.000 0.477 255 T N -0.169 114.256 114.554 -0.216 0.000 2.904 255 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 255 T C 1.802 176.349 174.700 -0.254 0.000 1.059 255 T CA 1.900 63.879 62.100 -0.202 0.000 1.137 255 T CB -0.434 68.331 68.868 -0.172 0.000 0.879 255 T HN 0.599 nan 8.240 nan 0.000 0.467 256 G N 1.214 109.779 108.800 -0.392 0.000 2.421 256 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 256 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 256 G C 1.531 176.338 174.900 -0.155 0.000 1.171 256 G CA 0.697 45.522 45.100 -0.459 0.000 0.775 256 G HN 0.518 nan 8.290 nan 0.000 0.543 257 L N 0.437 121.564 121.223 -0.161 0.000 2.046 257 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 257 L C 3.237 180.067 176.870 -0.067 0.000 1.077 257 L CA 1.621 56.388 54.840 -0.120 0.000 0.747 257 L CB -0.671 41.208 42.059 -0.300 0.000 0.896 257 L HN 0.183 nan 8.230 nan 0.000 0.432 258 T N -1.032 113.456 114.554 -0.110 0.000 2.708 258 T HA -0.246 4.104 4.350 -0.000 0.000 0.266 258 T C 1.875 176.501 174.700 -0.123 0.000 1.037 258 T CA 1.382 63.426 62.100 -0.094 0.000 1.146 258 T CB -0.186 68.623 68.868 -0.099 0.000 0.865 258 T HN 0.394 nan 8.240 nan 0.000 0.435 259 Q N 0.129 119.840 119.800 -0.148 0.000 2.084 259 Q HA 0.007 4.346 4.340 -0.000 0.000 0.202 259 Q C 2.396 178.260 176.000 -0.226 0.000 0.978 259 Q CA 1.155 56.858 55.803 -0.165 0.000 0.844 259 Q CB -0.361 28.280 28.738 -0.161 0.000 0.898 259 Q HN 0.511 nan 8.270 nan 0.000 0.426 260 I N 0.777 121.194 120.570 -0.254 0.000 2.179 260 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 260 I C 2.507 178.266 176.117 -0.596 0.000 1.088 260 I CA 1.306 62.334 61.300 -0.453 0.000 1.357 260 I CB -0.265 37.525 38.000 -0.351 0.000 1.051 260 I HN 0.287 nan 8.210 nan 0.000 0.409 261 E N 0.447 120.437 120.200 -0.350 0.000 2.085 261 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 261 E C 2.058 178.501 176.600 -0.262 0.000 0.994 261 E CA 1.911 58.069 56.400 -0.404 0.000 0.801 261 E CB 0.055 29.590 29.700 -0.276 0.000 0.743 261 E HN 0.403 nan 8.360 nan 0.000 0.453 262 T N 1.116 115.549 114.554 -0.202 0.000 2.746 262 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 262 T C 1.839 176.464 174.700 -0.125 0.000 1.039 262 T CA 1.020 63.038 62.100 -0.138 0.000 1.142 262 T CB -0.141 68.656 68.868 -0.118 0.000 0.866 262 T HN 0.144 nan 8.240 nan 0.000 0.444 263 L N -0.234 120.873 121.223 -0.195 0.000 2.046 263 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 263 L C 2.303 179.148 176.870 -0.042 0.000 1.077 263 L CA 1.160 55.902 54.840 -0.164 0.000 0.747 263 L CB -0.494 41.406 42.059 -0.266 0.000 0.896 263 L HN 0.197 nan 8.230 nan 0.000 0.432 264 F N 0.394 120.280 119.950 -0.107 0.000 2.134 264 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 264 F C 2.558 178.349 175.800 -0.014 0.000 1.097 264 F CA 1.241 59.205 58.000 -0.059 0.000 1.264 264 F CB -0.808 38.103 39.000 -0.148 0.000 1.001 264 F HN -0.023 nan 8.300 nan 0.000 0.479 265 K N 0.944 121.405 120.400 0.102 0.000 2.147 265 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 265 K C 2.162 178.778 176.600 0.027 0.000 1.049 265 K CA 1.426 57.732 56.287 0.033 0.000 0.936 265 K CB -0.482 32.001 32.500 -0.029 0.000 0.722 265 K HN 0.218 nan 8.250 nan 0.000 0.446 266 S N -0.278 115.439 115.700 0.029 0.000 2.442 266 S HA -0.068 4.402 4.470 -0.000 0.000 0.236 266 S C 1.184 175.812 174.600 0.045 0.000 1.007 266 S CA 0.724 58.935 58.200 0.019 0.000 0.965 266 S CB -0.153 63.050 63.200 0.004 0.000 0.773 266 S HN 0.158 nan 8.310 nan 0.000 0.504 267 K N 1.469 121.934 120.400 0.109 0.000 2.373 267 K HA 0.248 4.568 4.320 -0.000 0.000 0.202 267 K C 0.282 176.937 176.600 0.092 0.000 1.025 267 K CA 0.048 56.431 56.287 0.161 0.000 1.115 267 K CB -0.624 32.036 32.500 0.267 0.000 0.858 267 K HN 0.643 nan 8.250 nan 0.000 0.525 268 N N 0.347 119.036 118.700 -0.018 0.000 2.776 268 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 268 N C -1.375 173.890 175.510 -0.408 0.000 1.111 268 N CA 0.258 53.193 53.050 -0.193 0.000 0.711 268 N CB -0.685 37.656 38.487 -0.244 0.000 1.065 268 N HN 0.118 nan 8.380 nan 0.000 0.556 269 Y N 0.691 120.985 120.300 -0.010 0.000 2.509 269 Y HA 0.525 5.074 4.550 -0.000 0.000 0.341 269 Y C 0.518 176.389 175.900 -0.049 0.000 1.038 269 Y CA -0.442 57.633 58.100 -0.042 0.000 1.089 269 Y CB 1.421 39.810 38.460 -0.117 0.000 1.241 269 Y HN 0.172 nan 8.280 nan 0.000 0.468 270 E N 0.414 120.676 120.200 0.103 0.000 2.458 270 E HA 0.473 4.822 4.350 -0.000 0.000 0.278 270 E C -1.810 174.876 176.600 0.143 0.000 1.004 270 E CA -0.930 55.479 56.400 0.014 0.000 0.823 270 E CB 1.427 31.147 29.700 0.033 0.000 1.396 270 E HN 0.249 nan 8.360 nan 0.000 0.463 271 F N 0.875 120.964 119.950 0.232 0.000 2.418 271 F HA 0.309 4.836 4.527 -0.000 0.000 0.341 271 F C 0.942 176.922 175.800 0.301 0.000 1.120 271 F CA -0.794 57.368 58.000 0.270 0.000 1.232 271 F CB 0.544 39.743 39.000 0.331 0.000 1.175 271 F HN 0.317 nan 8.300 nan 0.000 0.569 272 M N 2.698 122.594 119.600 0.495 0.000 2.227 272 M HA 0.121 4.601 4.480 -0.000 0.000 0.349 272 M C -0.956 175.609 176.300 0.441 0.000 1.443 272 M CA 0.620 56.138 55.300 0.362 0.000 1.110 272 M CB 0.319 33.062 32.600 0.239 0.000 1.773 272 M HN 0.724 nan 8.290 nan 0.000 0.463 273 W N 5.320 126.688 121.300 0.113 0.000 3.363 273 W HA 0.478 5.138 4.660 -0.000 0.000 0.306 273 W C -1.774 174.717 176.519 -0.047 0.000 1.253 273 W CA -0.550 56.772 57.345 -0.039 0.000 1.195 273 W CB 1.261 30.653 29.460 -0.114 0.000 1.366 273 W HN 0.727 nan 8.180 nan 0.000 0.551 274 N N 3.453 121.603 118.700 -0.917 0.000 2.610 274 N HA 0.581 5.321 4.740 -0.000 0.000 0.264 274 N C -2.613 171.915 175.510 -1.636 0.000 1.348 274 N CA -1.804 50.709 53.050 -0.895 0.000 0.819 274 N CB 2.530 40.820 38.487 -0.328 0.000 1.521 274 N HN 0.118 nan 8.380 nan 0.000 0.497 275 P HA -0.018 nan 4.420 nan 0.000 0.242 275 P C 0.163 177.318 177.300 -0.241 0.000 1.197 275 P CA 1.121 63.862 63.100 -0.598 0.000 0.765 275 P CB 0.108 31.749 31.700 -0.099 0.000 0.936 276 H N 0.046 118.924 119.070 -0.319 0.000 2.422 276 H HA 0.218 4.774 4.556 -0.000 0.000 0.303 276 H C 1.607 176.866 175.328 -0.115 0.000 1.033 276 H CA 0.938 56.910 56.048 -0.128 0.000 1.335 276 H CB -0.488 29.212 29.762 -0.105 0.000 1.458 276 H HN -0.102 nan 8.280 nan 0.000 0.556 277 L N 0.099 120.994 121.223 -0.547 0.000 2.640 277 L HA 0.307 4.647 4.340 -0.000 0.000 0.230 277 L C 1.353 177.773 176.870 -0.749 0.000 1.123 277 L CA 0.149 54.580 54.840 -0.683 0.000 0.900 277 L CB -0.108 41.564 42.059 -0.644 0.000 1.146 277 L HN 0.617 nan 8.230 nan 0.000 0.484 278 G N 0.141 108.442 108.800 -0.831 0.000 2.566 278 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.280 278 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.280 278 G C -0.424 174.021 174.900 -0.759 0.000 1.225 278 G CA -0.144 44.417 45.100 -0.899 0.000 0.966 278 G HN 0.107 nan 8.290 nan 0.000 0.560 279 Y N 0.784 121.001 120.300 -0.138 0.000 2.465 279 Y HA 0.410 4.960 4.550 -0.000 0.000 0.331 279 Y C 1.279 177.079 175.900 -0.166 0.000 1.102 279 Y CA -0.449 57.645 58.100 -0.010 0.000 1.358 279 Y CB 0.525 39.009 38.460 0.039 0.000 1.213 279 Y HN 0.314 nan 8.280 nan 0.000 0.525 280 I N 5.873 126.459 120.570 0.026 0.000 2.441 280 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 280 I C 0.010 176.120 176.117 -0.012 0.000 1.049 280 I CA -0.360 60.894 61.300 -0.077 0.000 1.381 280 I CB 0.052 38.042 38.000 -0.017 0.000 1.409 280 I HN 0.548 nan 8.210 nan 0.000 0.523 281 L N 4.328 125.536 121.223 -0.025 0.000 2.341 281 L HA 0.412 4.752 4.340 -0.000 0.000 0.254 281 L C 1.366 178.271 176.870 0.058 0.000 1.040 281 L CA -0.604 54.229 54.840 -0.012 0.000 0.837 281 L CB 1.962 44.006 42.059 -0.025 0.000 1.425 281 L HN 0.463 nan 8.230 nan 0.000 0.414 282 T N -1.056 113.505 114.554 0.013 0.000 2.684 282 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 282 T C 0.545 175.299 174.700 0.089 0.000 1.036 282 T CA 1.128 63.242 62.100 0.023 0.000 1.148 282 T CB -0.114 68.758 68.868 0.007 0.000 0.863 282 T HN 0.524 nan 8.240 nan 0.000 0.436 283 C N 2.937 122.297 119.300 0.101 0.000 2.307 283 C HA 0.388 4.848 4.460 -0.000 0.000 0.340 283 C C -1.381 173.708 174.990 0.164 0.000 1.275 283 C CA -2.243 56.856 59.018 0.135 0.000 1.811 283 C CB 0.807 28.610 27.740 0.105 0.000 2.372 283 C HN 0.291 nan 8.230 nan 0.000 0.531 284 P HA -0.136 nan 4.420 nan 0.000 0.220 284 P C 1.569 179.010 177.300 0.236 0.000 1.144 284 P CA 1.780 65.022 63.100 0.238 0.000 0.800 284 P CB 0.027 31.934 31.700 0.345 0.000 0.772 285 S N -1.758 114.042 115.700 0.168 0.000 2.474 285 S HA -0.071 4.398 4.470 -0.000 0.000 0.235 285 S C 1.502 176.210 174.600 0.181 0.000 0.997 285 S CA 0.906 59.184 58.200 0.131 0.000 0.949 285 S CB -0.878 62.354 63.200 0.053 0.000 0.766 285 S HN 0.091 nan 8.310 nan 0.000 0.517 286 N N 0.854 119.615 118.700 0.101 0.000 2.203 286 N HA 0.390 5.130 4.740 -0.000 0.000 0.207 286 N C 0.060 175.539 175.510 -0.053 0.000 1.130 286 N CA -0.064 53.008 53.050 0.037 0.000 0.861 286 N CB 0.050 38.554 38.487 0.029 0.000 1.005 286 N HN 0.433 nan 8.380 nan 0.000 0.507 287 L N -0.646 120.493 121.223 -0.140 0.000 2.456 287 L HA 0.239 4.579 4.340 -0.000 0.000 0.246 287 L C 1.856 178.462 176.870 -0.439 0.000 1.238 287 L CA 0.596 55.234 54.840 -0.337 0.000 0.826 287 L CB -0.033 41.727 42.059 -0.500 0.000 1.150 287 L HN 0.290 nan 8.230 nan 0.000 0.514 288 G N -0.099 108.326 108.800 -0.625 0.000 4.163 288 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.300 288 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.300 288 G C 0.841 175.449 174.900 -0.487 0.000 1.488 288 G CA 0.744 45.208 45.100 -1.059 0.000 1.052 288 G HN 0.779 nan 8.290 nan 0.000 0.687 289 T N -0.990 113.496 114.554 -0.113 0.000 3.015 289 T HA 0.444 4.793 4.350 -0.000 0.000 0.250 289 T C 2.628 177.417 174.700 0.148 0.000 1.057 289 T CA 1.671 63.893 62.100 0.203 0.000 1.066 289 T CB 0.238 69.257 68.868 0.252 0.000 0.959 289 T HN 2.589 nan 8.240 nan 0.000 0.488 290 G N 1.683 110.507 108.800 0.040 0.000 2.269 290 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.277 290 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.277 290 G C -0.075 174.858 174.900 0.054 0.000 1.008 290 G CA 0.726 45.845 45.100 0.033 0.000 0.774 290 G HN 0.812 nan 8.290 nan 0.000 0.511 291 L N -0.572 120.689 121.223 0.064 0.000 2.295 291 L HA 0.792 5.132 4.340 -0.000 0.000 0.285 291 L C 0.383 177.243 176.870 -0.018 0.000 1.035 291 L CA -1.182 53.685 54.840 0.045 0.000 0.806 291 L CB 1.090 43.192 42.059 0.071 0.000 1.214 291 L HN 0.149 nan 8.230 nan 0.000 0.426 292 R N 4.602 125.073 120.500 -0.048 0.000 2.422 292 R HA 0.645 4.985 4.340 -0.000 0.000 0.307 292 R C -1.278 174.959 176.300 -0.106 0.000 1.004 292 R CA -0.426 55.637 56.100 -0.062 0.000 0.882 292 R CB 1.447 31.730 30.300 -0.029 0.000 1.164 292 R HN 0.741 nan 8.270 nan 0.000 0.489 293 A N 2.719 125.460 122.820 -0.131 0.000 2.260 293 A HA 0.757 5.077 4.320 -0.000 0.000 0.314 293 A C -0.349 177.183 177.584 -0.087 0.000 1.257 293 A CA -0.369 51.575 52.037 -0.154 0.000 0.871 293 A CB 1.430 20.295 19.000 -0.225 0.000 1.166 293 A HN 0.807 nan 8.150 nan 0.000 0.522 294 G N 0.068 108.837 108.800 -0.052 0.000 2.695 294 G HA2 0.700 4.660 3.960 -0.000 0.000 0.290 294 G HA3 0.700 4.660 3.960 -0.000 0.000 0.290 294 G C -0.913 174.006 174.900 0.033 0.000 1.410 294 G CA 0.052 45.156 45.100 0.006 0.000 0.844 294 G HN 1.749 nan 8.290 nan 0.000 0.478 295 V N -2.283 117.683 119.914 0.087 0.000 2.769 295 V HA 0.628 4.747 4.120 -0.000 0.000 0.312 295 V C -0.571 175.681 176.094 0.263 0.000 1.061 295 V CA -1.125 61.249 62.300 0.123 0.000 0.931 295 V CB 1.518 33.400 31.823 0.098 0.000 1.010 295 V HN 0.819 nan 8.190 nan 0.000 0.433 296 H N 3.810 122.913 119.070 0.055 0.000 2.652 296 H HA 0.634 5.189 4.556 -0.000 0.000 0.298 296 H C -0.683 174.695 175.328 0.083 0.000 1.076 296 H CA -0.256 55.829 56.048 0.061 0.000 1.360 296 H CB 1.678 31.456 29.762 0.028 0.000 1.421 296 H HN 0.711 nan 8.280 nan 0.000 0.464 297 I N 3.345 124.042 120.570 0.211 0.000 2.582 297 I HA 0.209 4.378 4.170 -0.000 0.000 0.292 297 I C -0.909 175.333 176.117 0.208 0.000 1.066 297 I CA -0.947 60.475 61.300 0.204 0.000 1.053 297 I CB 1.776 39.899 38.000 0.205 0.000 1.241 297 I HN 0.436 nan 8.210 nan 0.000 0.421 298 K N 8.314 128.824 120.400 0.184 0.000 2.250 298 K HA 0.409 4.728 4.320 -0.000 0.000 0.285 298 K C -0.902 175.834 176.600 0.226 0.000 1.097 298 K CA -0.125 56.249 56.287 0.145 0.000 0.913 298 K CB 0.513 33.031 32.500 0.031 0.000 1.179 298 K HN 0.522 nan 8.250 nan 0.000 0.462 299 L N 5.322 126.693 121.223 0.245 0.000 2.732 299 L HA 0.199 4.539 4.340 -0.000 0.000 0.246 299 L C -1.628 175.334 176.870 0.153 0.000 1.407 299 L CA -1.414 53.522 54.840 0.160 0.000 0.861 299 L CB 0.847 42.915 42.059 0.015 0.000 1.161 299 L HN 0.356 nan 8.230 nan 0.000 0.510 300 P HA -0.127 nan 4.420 nan 0.000 0.217 300 P C 0.772 178.107 177.300 0.057 0.000 1.150 300 P CA 1.344 64.504 63.100 0.099 0.000 0.832 300 P CB 0.342 32.070 31.700 0.048 0.000 0.787 301 N N -0.317 118.392 118.700 0.016 0.000 2.173 301 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 301 N C 1.823 177.296 175.510 -0.062 0.000 1.025 301 N CA 0.608 53.656 53.050 -0.003 0.000 0.852 301 N CB -0.916 37.575 38.487 0.007 0.000 0.998 301 N HN 0.051 nan 8.380 nan 0.000 0.427 302 L N 1.598 122.691 121.223 -0.218 0.000 2.131 302 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 302 L C 2.172 178.643 176.870 -0.665 0.000 1.092 302 L CA 1.312 55.853 54.840 -0.498 0.000 0.759 302 L CB -1.193 40.396 42.059 -0.784 0.000 0.903 302 L HN 0.125 nan 8.230 nan 0.000 0.435 303 G N -1.059 107.463 108.800 -0.464 0.000 2.448 303 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.219 303 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.219 303 G C 1.582 176.550 174.900 0.113 0.000 1.127 303 G CA 0.641 45.675 45.100 -0.112 0.000 0.766 303 G HN 0.431 nan 8.290 nan 0.000 0.552 304 K N -0.299 120.142 120.400 0.069 0.000 2.404 304 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 304 K C 0.497 177.134 176.600 0.061 0.000 1.023 304 K CA -0.325 56.007 56.287 0.075 0.000 1.094 304 K CB 0.202 32.730 32.500 0.046 0.000 0.841 304 K HN 0.274 nan 8.250 nan 0.000 0.523 305 H N 1.859 120.920 119.070 -0.014 0.000 2.610 305 H HA -0.004 4.552 4.556 -0.000 0.000 0.336 305 H C 0.651 176.007 175.328 0.046 0.000 1.087 305 H CA 0.293 56.340 56.048 -0.002 0.000 1.405 305 H CB 1.189 30.924 29.762 -0.044 0.000 1.460 305 H HN 0.267 nan 8.280 nan 0.000 0.538 306 E N 3.220 123.354 120.200 -0.111 0.000 2.265 306 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 306 E C 0.694 177.396 176.600 0.171 0.000 0.996 306 E CA 1.066 57.477 56.400 0.020 0.000 0.832 306 E CB 0.152 29.805 29.700 -0.079 0.000 0.756 306 E HN 0.442 nan 8.360 nan 0.000 0.491 307 K N -0.454 120.199 120.400 0.423 0.000 2.374 307 K HA 0.054 4.373 4.320 -0.000 0.000 0.196 307 K C 1.051 177.785 176.600 0.223 0.000 1.023 307 K CA -0.230 56.219 56.287 0.271 0.000 1.103 307 K CB 0.038 32.689 32.500 0.252 0.000 0.848 307 K HN 0.089 nan 8.250 nan 0.000 0.528 308 F N 2.048 122.030 119.950 0.052 0.000 2.095 308 F HA -0.112 4.414 4.527 -0.000 0.000 0.298 308 F C 2.041 177.800 175.800 -0.069 0.000 1.104 308 F CA 1.574 59.539 58.000 -0.058 0.000 1.232 308 F CB -0.882 38.058 39.000 -0.101 0.000 0.987 308 F HN 0.036 nan 8.300 nan 0.000 0.475 309 G N -0.422 108.335 108.800 -0.072 0.000 2.529 309 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.219 309 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.219 309 G C 1.543 176.376 174.900 -0.112 0.000 1.177 309 G CA 1.181 46.179 45.100 -0.171 0.000 0.773 309 G HN 0.407 nan 8.290 nan 0.000 0.573 310 E N 0.028 120.210 120.200 -0.029 0.000 2.077 310 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 310 E C 2.662 179.250 176.600 -0.021 0.000 0.989 310 E CA 0.931 57.323 56.400 -0.014 0.000 0.800 310 E CB -0.413 29.297 29.700 0.017 0.000 0.746 310 E HN 0.203 nan 8.360 nan 0.000 0.452 311 V N 0.708 120.620 119.914 -0.002 0.000 2.287 311 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 311 V C 2.460 178.530 176.094 -0.040 0.000 1.053 311 V CA 1.827 64.127 62.300 0.001 0.000 1.027 311 V CB -0.519 31.334 31.823 0.051 0.000 0.646 311 V HN 0.321 nan 8.190 nan 0.000 0.447 312 L N -0.121 121.034 121.223 -0.113 0.000 2.042 312 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 312 L C 2.596 179.396 176.870 -0.115 0.000 1.076 312 L CA 2.148 56.889 54.840 -0.165 0.000 0.749 312 L CB -0.689 41.172 42.059 -0.330 0.000 0.893 312 L HN 0.353 nan 8.230 nan 0.000 0.432 313 K N -0.000 120.342 120.400 -0.096 0.000 2.032 313 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 313 K C 2.375 178.949 176.600 -0.043 0.000 1.048 313 K CA 1.204 57.453 56.287 -0.062 0.000 0.927 313 K CB 0.050 32.525 32.500 -0.042 0.000 0.712 313 K HN 0.108 nan 8.250 nan 0.000 0.441 314 R N 0.672 121.152 120.500 -0.033 0.000 2.096 314 R HA -0.074 4.265 4.340 -0.000 0.000 0.235 314 R C 2.191 178.474 176.300 -0.027 0.000 1.127 314 R CA 1.050 57.139 56.100 -0.020 0.000 0.968 314 R CB -0.629 29.663 30.300 -0.013 0.000 0.861 314 R HN 0.346 nan 8.270 nan 0.000 0.440 315 L N 0.628 121.826 121.223 -0.042 0.000 2.599 315 L HA 0.148 4.488 4.340 -0.000 0.000 0.230 315 L C 0.206 177.030 176.870 -0.076 0.000 1.141 315 L CA 0.085 54.895 54.840 -0.050 0.000 0.877 315 L CB -0.117 41.913 42.059 -0.047 0.000 1.009 315 L HN 0.142 nan 8.230 nan 0.000 0.447 316 R N -0.135 120.314 120.500 -0.085 0.000 3.525 316 R HA -0.163 4.177 4.340 -0.000 0.000 0.276 316 R C -0.532 175.688 176.300 -0.133 0.000 1.116 316 R CA 0.395 56.423 56.100 -0.121 0.000 0.745 316 R CB -2.385 27.808 30.300 -0.179 0.000 1.185 316 R HN 0.323 nan 8.270 nan 0.000 0.454 317 L N 0.170 121.325 121.223 -0.113 0.000 2.298 317 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 317 L C 0.561 177.357 176.870 -0.123 0.000 1.010 317 L CA -1.026 53.747 54.840 -0.112 0.000 0.812 317 L CB 1.679 43.680 42.059 -0.097 0.000 1.331 317 L HN 0.163 nan 8.230 nan 0.000 0.450 318 Q N 0.683 120.415 119.800 -0.112 0.000 2.456 318 Q HA 0.650 4.990 4.340 -0.000 0.000 0.283 318 Q C -1.735 174.201 176.000 -0.106 0.000 1.084 318 Q CA -1.126 54.610 55.803 -0.111 0.000 0.801 318 Q CB 2.894 31.591 28.738 -0.068 0.000 1.434 318 Q HN 0.574 nan 8.270 nan 0.000 0.419 319 K N 0.308 120.641 120.400 -0.112 0.000 2.443 319 K HA 0.802 5.121 4.320 -0.000 0.000 0.251 319 K C -1.082 175.536 176.600 0.029 0.000 0.972 319 K CA -0.986 55.276 56.287 -0.041 0.000 0.833 319 K CB 2.721 35.132 32.500 -0.149 0.000 1.317 319 K HN 0.927 nan 8.250 nan 0.000 0.441 320 R N -0.126 120.436 120.500 0.104 0.000 2.752 320 R HA 0.552 4.892 4.340 -0.000 0.000 0.271 320 R C -0.784 175.572 176.300 0.094 0.000 1.026 320 R CA -1.100 55.053 56.100 0.089 0.000 0.901 320 R CB 1.017 31.344 30.300 0.046 0.000 1.243 320 R HN 0.725 nan 8.270 nan 0.000 0.463 321 G N -0.961 107.852 108.800 0.022 0.000 2.537 321 G HA2 0.473 4.433 3.960 -0.000 0.000 0.297 321 G HA3 0.473 4.433 3.960 -0.000 0.000 0.297 321 G C -0.008 174.816 174.900 -0.126 0.000 1.310 321 G CA 0.257 45.308 45.100 -0.082 0.000 1.027 321 G HN 0.682 nan 8.290 nan 0.000 0.505 322 T N -2.252 112.185 114.554 -0.194 0.000 5.412 322 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 322 T C 1.339 175.865 174.700 -0.290 0.000 2.215 322 T CA 1.140 63.127 62.100 -0.189 0.000 3.797 322 T CB -1.693 67.110 68.868 -0.108 0.000 0.325 322 T HN 1.986 nan 8.240 nan 0.000 0.658 323 G N 0.775 109.236 108.800 -0.565 0.000 4.033 323 G HA2 0.320 4.280 3.960 -0.000 0.000 0.339 323 G HA3 0.320 4.280 3.960 -0.000 0.000 0.339 323 G C 0.797 175.608 174.900 -0.149 0.000 1.323 323 G CA 0.863 45.521 45.100 -0.736 0.000 0.920 323 G HN 1.835 nan 8.290 nan 0.000 0.641 324 G N -2.491 106.391 108.800 0.136 0.000 2.750 324 G HA2 0.268 4.227 3.960 -0.000 0.000 0.686 324 G HA3 0.268 4.227 3.960 -0.000 0.000 0.686 324 G C 0.151 175.106 174.900 0.091 0.000 1.395 324 G CA 0.207 45.364 45.100 0.094 0.000 0.918 324 G HN 2.215 nan 8.290 nan 0.000 0.594 325 V N -0.562 119.395 119.914 0.072 0.000 3.264 325 V HA 0.717 4.837 4.120 -0.000 0.000 0.304 325 V C 1.448 177.587 176.094 0.075 0.000 1.086 325 V CA 1.192 63.540 62.300 0.080 0.000 1.090 325 V CB 1.625 33.525 31.823 0.129 0.000 1.112 325 V HN 2.101 nan 8.190 nan 0.000 0.472 326 D N -0.590 119.915 120.400 0.175 0.000 2.384 326 D HA -0.242 4.398 4.640 -0.000 0.000 0.170 326 D C 0.601 176.982 176.300 0.136 0.000 1.010 326 D CA 1.402 55.526 54.000 0.206 0.000 1.035 326 D CB -1.323 39.529 40.800 0.086 0.000 1.093 326 D HN 1.470 nan 8.370 nan 0.000 0.476 327 T N -0.429 114.119 114.554 -0.010 0.000 3.782 327 T HA -0.045 4.305 4.350 -0.000 0.000 0.383 327 T C 0.010 174.708 174.700 -0.003 0.000 0.762 327 T CA 1.195 63.274 62.100 -0.036 0.000 2.005 327 T CB -1.629 67.225 68.868 -0.024 0.000 1.765 327 T HN 0.886 nan 8.240 nan 0.000 0.774 328 A N 0.957 123.769 122.820 -0.013 0.000 2.290 328 A HA 0.830 5.149 4.320 -0.000 0.000 0.310 328 A C 0.744 178.305 177.584 -0.040 0.000 1.202 328 A CA -0.055 51.972 52.037 -0.017 0.000 0.837 328 A CB 0.827 19.821 19.000 -0.010 0.000 1.139 328 A HN 1.356 nan 8.150 nan 0.000 0.509 329 A N 1.912 124.710 122.820 -0.037 0.000 2.566 329 A HA 0.474 4.793 4.320 -0.000 0.000 0.245 329 A C 0.036 177.583 177.584 -0.062 0.000 1.056 329 A CA 0.397 52.403 52.037 -0.051 0.000 0.757 329 A CB -0.131 18.845 19.000 -0.040 0.000 0.979 329 A HN 1.585 nan 8.150 nan 0.000 0.508 330 V N 1.809 121.669 119.914 -0.089 0.000 3.120 330 V HA 0.674 4.794 4.120 -0.000 0.000 0.303 330 V C 0.486 176.499 176.094 -0.135 0.000 1.238 330 V CA 0.044 62.284 62.300 -0.100 0.000 1.008 330 V CB 2.598 34.357 31.823 -0.106 0.000 1.064 330 V HN 1.374 nan 8.190 nan 0.000 0.434 331 G N 1.366 110.100 108.800 -0.111 0.000 2.332 331 G HA2 0.545 4.504 3.960 -0.000 0.000 0.310 331 G HA3 0.545 4.504 3.960 -0.000 0.000 0.310 331 G C 0.879 175.698 174.900 -0.134 0.000 1.123 331 G CA 0.302 45.332 45.100 -0.117 0.000 0.873 331 G HN 2.046 nan 8.290 nan 0.000 0.460 332 G N 0.125 108.810 108.800 -0.191 0.000 2.166 332 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 332 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 332 G C 0.252 175.019 174.900 -0.222 0.000 0.986 332 G CA 0.473 45.490 45.100 -0.138 0.000 0.683 332 G HN 1.292 nan 8.290 nan 0.000 0.527 333 V N 0.653 120.340 119.914 -0.378 0.000 2.370 333 V HA 0.723 4.843 4.120 -0.000 0.000 0.279 333 V C 0.034 175.839 176.094 -0.483 0.000 1.029 333 V CA -0.595 61.549 62.300 -0.261 0.000 0.870 333 V CB 0.910 32.632 31.823 -0.168 0.000 0.984 333 V HN 0.205 nan 8.190 nan 0.000 0.451 334 F N 1.986 121.931 119.950 -0.009 0.000 2.538 334 F HA 0.487 5.013 4.527 -0.000 0.000 0.325 334 F C 0.253 176.020 175.800 -0.055 0.000 1.066 334 F CA -0.872 57.127 58.000 -0.002 0.000 0.946 334 F CB 1.600 40.675 39.000 0.125 0.000 1.199 334 F HN 0.391 nan 8.300 nan 0.000 0.473 335 D N 2.244 122.699 120.400 0.092 0.000 2.428 335 D HA 0.338 4.978 4.640 -0.000 0.000 0.221 335 D C -1.191 175.191 176.300 0.137 0.000 1.123 335 D CA -0.009 54.039 54.000 0.079 0.000 0.869 335 D CB 0.991 41.797 40.800 0.010 0.000 1.032 335 D HN 0.173 nan 8.370 nan 0.000 0.506 336 V N 3.627 123.626 119.914 0.142 0.000 2.398 336 V HA 0.562 4.682 4.120 -0.000 0.000 0.286 336 V C 0.268 176.387 176.094 0.042 0.000 1.026 336 V CA -0.418 61.931 62.300 0.082 0.000 0.868 336 V CB 1.332 33.213 31.823 0.096 0.000 0.982 336 V HN 0.715 nan 8.190 nan 0.000 0.443 337 S N 3.518 119.217 115.700 -0.002 0.000 2.651 337 S HA 0.539 5.008 4.470 -0.000 0.000 0.279 337 S C -0.791 173.771 174.600 -0.063 0.000 1.148 337 S CA -1.116 57.067 58.200 -0.028 0.000 0.837 337 S CB 1.651 64.840 63.200 -0.018 0.000 1.138 337 S HN 0.757 nan 8.310 nan 0.000 0.478 338 N N 0.368 119.016 118.700 -0.086 0.000 2.492 338 N HA 0.226 4.965 4.740 -0.000 0.000 0.260 338 N C 0.886 176.334 175.510 -0.103 0.000 1.215 338 N CA 0.052 53.032 53.050 -0.118 0.000 0.923 338 N CB 1.087 39.487 38.487 -0.146 0.000 1.092 338 N HN 0.818 nan 8.380 nan 0.000 0.448 339 A N 1.843 124.591 122.820 -0.121 0.000 1.984 339 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 339 A C 0.521 178.054 177.584 -0.085 0.000 1.173 339 A CA 0.461 52.443 52.037 -0.092 0.000 0.673 339 A CB -0.045 18.901 19.000 -0.090 0.000 0.830 339 A HN 0.753 nan 8.150 nan 0.000 0.453 340 D N -0.808 119.495 120.400 -0.162 0.000 2.344 340 D HA 0.334 4.974 4.640 -0.000 0.000 0.244 340 D C 0.607 176.888 176.300 -0.033 0.000 1.134 340 D CA -0.168 53.757 54.000 -0.126 0.000 0.930 340 D CB 0.863 41.396 40.800 -0.445 0.000 1.175 340 D HN 0.097 nan 8.370 nan 0.000 0.437 341 R N -0.043 120.495 120.500 0.065 0.000 2.551 341 R HA 0.175 4.515 4.340 -0.000 0.000 0.202 341 R C -0.155 176.130 176.300 -0.025 0.000 0.861 341 R CA -0.155 55.966 56.100 0.035 0.000 1.018 341 R CB 0.114 30.440 30.300 0.043 0.000 1.435 341 R HN 0.274 nan 8.270 nan 0.000 0.659 342 L N 0.025 121.166 121.223 -0.138 0.000 2.362 342 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 342 L C 0.525 177.289 176.870 -0.177 0.000 0.998 342 L CA 0.692 55.280 54.840 -0.421 0.000 0.820 342 L CB 1.890 43.289 42.059 -1.100 0.000 1.270 342 L HN 0.525 nan 8.230 nan 0.000 0.415 343 G N 2.774 111.603 108.800 0.050 0.000 2.175 343 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 343 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 343 G C -0.186 174.575 174.900 -0.232 0.000 0.982 343 G CA 0.313 45.426 45.100 0.022 0.000 0.641 343 G HN 0.444 nan 8.290 nan 0.000 0.527 344 F N 1.379 121.358 119.950 0.048 0.000 2.556 344 F HA 0.682 5.209 4.527 -0.000 0.000 0.314 344 F C 0.711 176.521 175.800 0.018 0.000 1.106 344 F CA -0.452 57.559 58.000 0.017 0.000 0.911 344 F CB 2.017 41.034 39.000 0.029 0.000 1.190 344 F HN 0.277 nan 8.300 nan 0.000 0.448 345 S N 0.805 116.590 115.700 0.142 0.000 2.645 345 S HA 0.266 4.736 4.470 -0.000 0.000 0.266 345 S C 0.877 175.594 174.600 0.195 0.000 1.258 345 S CA -0.465 57.805 58.200 0.117 0.000 0.990 345 S CB 1.220 64.465 63.200 0.075 0.000 0.967 345 S HN 0.648 nan 8.310 nan 0.000 0.556 346 E N 0.692 121.043 120.200 0.251 0.000 2.058 346 E HA -0.093 4.256 4.350 -0.000 0.000 0.194 346 E C 1.989 178.643 176.600 0.091 0.000 0.997 346 E CA 1.424 57.974 56.400 0.251 0.000 0.801 346 E CB -0.768 29.225 29.700 0.488 0.000 0.746 346 E HN 0.481 nan 8.360 nan 0.000 0.450 347 V N 1.148 121.181 119.914 0.197 0.000 2.287 347 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 347 V C 2.013 178.100 176.094 -0.011 0.000 1.053 347 V CA 2.116 64.470 62.300 0.090 0.000 1.027 347 V CB -0.489 31.457 31.823 0.206 0.000 0.646 347 V HN 0.284 nan 8.190 nan 0.000 0.447 348 E N -0.126 120.111 120.200 0.061 0.000 2.110 348 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 348 E C 2.214 178.818 176.600 0.007 0.000 0.988 348 E CA 1.300 57.747 56.400 0.078 0.000 0.804 348 E CB -0.198 29.621 29.700 0.198 0.000 0.745 348 E HN 0.523 nan 8.360 nan 0.000 0.458 349 L N 0.308 121.515 121.223 -0.027 0.000 2.027 349 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 349 L C 2.460 179.216 176.870 -0.190 0.000 1.074 349 L CA 0.706 55.475 54.840 -0.117 0.000 0.745 349 L CB -0.408 41.598 42.059 -0.090 0.000 0.898 349 L HN 0.045 nan 8.230 nan 0.000 0.433 350 V N -0.511 119.221 119.914 -0.304 0.000 2.407 350 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 350 V C 2.442 178.392 176.094 -0.239 0.000 1.055 350 V CA 1.655 63.721 62.300 -0.389 0.000 1.049 350 V CB -0.513 30.816 31.823 -0.825 0.000 0.662 350 V HN 0.422 nan 8.190 nan 0.000 0.455 351 Q N -0.221 119.475 119.800 -0.172 0.000 2.124 351 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 351 Q C 2.130 178.086 176.000 -0.074 0.000 0.977 351 Q CA 1.949 57.699 55.803 -0.089 0.000 0.850 351 Q CB -0.374 28.342 28.738 -0.037 0.000 0.901 351 Q HN 0.575 nan 8.270 nan 0.000 0.429 352 M N -1.339 118.210 119.600 -0.086 0.000 2.159 352 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 352 M C 1.829 178.077 176.300 -0.086 0.000 1.063 352 M CA 1.052 56.301 55.300 -0.085 0.000 1.110 352 M CB 0.027 32.553 32.600 -0.124 0.000 1.374 352 M HN 0.119 nan 8.290 nan 0.000 0.411 353 V N -0.767 119.085 119.914 -0.103 0.000 2.270 353 V HA -0.212 3.907 4.120 -0.000 0.000 0.245 353 V C 2.262 178.319 176.094 -0.062 0.000 1.043 353 V CA 1.480 63.729 62.300 -0.085 0.000 1.014 353 V CB -0.639 31.123 31.823 -0.102 0.000 0.645 353 V HN 0.244 nan 8.190 nan 0.000 0.447 354 V N 0.626 120.499 119.914 -0.068 0.000 2.252 354 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 354 V C 2.329 178.402 176.094 -0.034 0.000 1.056 354 V CA 2.489 64.763 62.300 -0.044 0.000 1.022 354 V CB -0.774 31.023 31.823 -0.043 0.000 0.641 354 V HN 0.576 nan 8.190 nan 0.000 0.445 355 D N 0.363 120.741 120.400 -0.036 0.000 2.117 355 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 355 D C 2.176 178.457 176.300 -0.031 0.000 0.987 355 D CA 1.635 55.618 54.000 -0.029 0.000 0.829 355 D CB -0.696 40.089 40.800 -0.024 0.000 0.961 355 D HN 0.483 nan 8.370 nan 0.000 0.460 356 G N 0.572 109.351 108.800 -0.036 0.000 2.408 356 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 356 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 356 G C 1.857 176.741 174.900 -0.026 0.000 1.150 356 G CA 0.482 45.562 45.100 -0.033 0.000 0.776 356 G HN 0.216 nan 8.290 nan 0.000 0.542 357 V N 0.779 120.679 119.914 -0.023 0.000 2.332 357 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 357 V C 2.813 178.882 176.094 -0.042 0.000 1.055 357 V CA 2.232 64.522 62.300 -0.016 0.000 1.038 357 V CB -0.393 31.428 31.823 -0.002 0.000 0.651 357 V HN 0.367 nan 8.190 nan 0.000 0.450 358 K N -0.427 119.947 120.400 -0.043 0.000 2.063 358 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 358 K C 2.132 178.687 176.600 -0.074 0.000 1.048 358 K CA 1.623 57.875 56.287 -0.058 0.000 0.928 358 K CB -0.336 32.140 32.500 -0.040 0.000 0.713 358 K HN 0.322 nan 8.250 nan 0.000 0.442 359 L N 1.159 122.348 121.223 -0.057 0.000 2.093 359 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 359 L C 2.021 178.845 176.870 -0.076 0.000 1.085 359 L CA 0.998 55.802 54.840 -0.060 0.000 0.755 359 L CB -0.066 41.968 42.059 -0.042 0.000 0.904 359 L HN 0.153 nan 8.230 nan 0.000 0.435 360 L N -0.740 120.444 121.223 -0.065 0.000 2.012 360 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 360 L C 2.445 179.224 176.870 -0.151 0.000 1.073 360 L CA 1.545 56.340 54.840 -0.076 0.000 0.748 360 L CB -0.577 41.472 42.059 -0.017 0.000 0.891 360 L HN 0.266 nan 8.230 nan 0.000 0.431 361 I N -0.318 120.134 120.570 -0.198 0.000 2.226 361 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 361 I C 2.642 178.572 176.117 -0.311 0.000 1.100 361 I CA 1.287 62.359 61.300 -0.379 0.000 1.374 361 I CB -0.311 37.409 38.000 -0.466 0.000 1.057 361 I HN 0.345 nan 8.210 nan 0.000 0.413 362 E N 1.136 121.220 120.200 -0.194 0.000 2.085 362 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 362 E C 2.368 178.892 176.600 -0.127 0.000 0.994 362 E CA 1.428 57.745 56.400 -0.140 0.000 0.801 362 E CB -0.017 29.626 29.700 -0.095 0.000 0.743 362 E HN 0.415 nan 8.360 nan 0.000 0.453 363 M N 0.186 119.707 119.600 -0.132 0.000 2.117 363 M HA -0.162 4.317 4.480 -0.000 0.000 0.262 363 M C 2.312 178.529 176.300 -0.137 0.000 1.065 363 M CA 1.515 56.735 55.300 -0.135 0.000 1.114 363 M CB -0.174 32.334 32.600 -0.155 0.000 1.361 363 M HN 0.018 nan 8.290 nan 0.000 0.408 364 E N 1.043 121.149 120.200 -0.156 0.000 2.085 364 E HA -0.183 4.166 4.350 -0.000 0.000 0.194 364 E C 1.705 178.274 176.600 -0.050 0.000 0.994 364 E CA 1.699 58.033 56.400 -0.110 0.000 0.801 364 E CB -0.020 29.616 29.700 -0.107 0.000 0.743 364 E HN 0.340 nan 8.360 nan 0.000 0.453 365 K N -0.274 120.077 120.400 -0.081 0.000 2.097 365 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 365 K C 2.289 178.879 176.600 -0.017 0.000 1.049 365 K CA 1.014 57.288 56.287 -0.022 0.000 0.933 365 K CB -0.062 32.409 32.500 -0.048 0.000 0.717 365 K HN 0.032 nan 8.250 nan 0.000 0.442 366 R N 0.896 121.372 120.500 -0.040 0.000 2.081 366 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 366 R C 2.323 178.615 176.300 -0.012 0.000 1.131 366 R CA 1.172 57.256 56.100 -0.027 0.000 0.960 366 R CB -0.671 29.604 30.300 -0.041 0.000 0.856 366 R HN 0.255 nan 8.270 nan 0.000 0.436 367 L N 0.645 121.856 121.223 -0.019 0.000 2.141 367 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 367 L C 2.224 179.104 176.870 0.017 0.000 1.094 367 L CA 1.187 56.030 54.840 0.005 0.000 0.763 367 L CB -0.409 41.649 42.059 -0.003 0.000 0.908 367 L HN 0.218 nan 8.230 nan 0.000 0.437 368 E N 0.417 120.630 120.200 0.021 0.000 2.160 368 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 368 E C 1.649 178.263 176.600 0.023 0.000 0.991 368 E CA 1.091 57.510 56.400 0.032 0.000 0.810 368 E CB 0.067 29.799 29.700 0.053 0.000 0.742 368 E HN 0.441 nan 8.360 nan 0.000 0.466 369 K N -0.718 119.693 120.400 0.018 0.000 2.404 369 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 369 K C 0.782 177.390 176.600 0.013 0.000 1.023 369 K CA 0.412 56.708 56.287 0.014 0.000 1.094 369 K CB 0.895 33.401 32.500 0.011 0.000 0.841 369 K HN 0.185 nan 8.250 nan 0.000 0.523 370 G N 2.140 110.949 108.800 0.016 0.000 2.179 370 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 370 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 370 G C -0.264 174.647 174.900 0.018 0.000 1.010 370 G CA 0.191 45.302 45.100 0.018 0.000 0.736 370 G HN 0.364 nan 8.290 nan 0.000 0.513 371 Q N -0.185 119.624 119.800 0.014 0.000 2.221 371 Q HA 0.607 4.946 4.340 -0.000 0.000 0.242 371 Q C 0.627 176.637 176.000 0.016 0.000 0.940 371 Q CA -0.127 55.683 55.803 0.011 0.000 0.896 371 Q CB 1.411 30.150 28.738 0.002 0.000 1.226 371 Q HN 0.243 nan 8.270 nan 0.000 0.463 372 S N 0.443 116.152 115.700 0.017 0.000 2.593 372 S HA 0.229 4.698 4.470 -0.000 0.000 0.269 372 S C 0.609 175.207 174.600 -0.004 0.000 1.334 372 S CA -0.378 57.837 58.200 0.025 0.000 1.015 372 S CB 0.243 63.458 63.200 0.025 0.000 0.912 372 S HN 0.601 nan 8.310 nan 0.000 0.541 373 I N -0.487 120.072 120.570 -0.018 0.000 4.147 373 I HA 0.413 4.583 4.170 -0.000 0.000 0.329 373 I C 0.560 176.649 176.117 -0.047 0.000 1.424 373 I CA -0.270 60.989 61.300 -0.067 0.000 1.127 373 I CB 0.156 38.057 38.000 -0.165 0.000 1.128 373 I HN 0.341 nan 8.210 nan 0.000 0.417 374 D N 3.121 123.517 120.400 -0.007 0.000 2.133 374 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 374 D C 1.700 177.997 176.300 -0.004 0.000 0.997 374 D CA 2.136 56.140 54.000 0.006 0.000 0.840 374 D CB -0.165 40.649 40.800 0.022 0.000 0.947 374 D HN 0.665 nan 8.370 nan 0.000 0.452 375 D N -0.071 120.324 120.400 -0.008 0.000 2.363 375 D HA -0.104 4.535 4.640 -0.000 0.000 0.220 375 D C 1.698 177.988 176.300 -0.016 0.000 0.994 375 D CA 0.200 54.195 54.000 -0.009 0.000 0.890 375 D CB -0.206 40.590 40.800 -0.007 0.000 0.906 375 D HN 0.289 nan 8.370 nan 0.000 0.530 376 L N -0.390 120.817 121.223 -0.027 0.000 2.640 376 L HA 0.206 4.545 4.340 -0.000 0.000 0.230 376 L C 0.871 177.722 176.870 -0.032 0.000 1.123 376 L CA -0.504 54.316 54.840 -0.034 0.000 0.900 376 L CB -0.010 42.019 42.059 -0.050 0.000 1.146 376 L HN -0.042 nan 8.230 nan 0.000 0.484 377 M N 2.701 122.286 119.600 -0.025 0.000 2.390 377 M HA 0.153 4.633 4.480 -0.000 0.000 0.353 377 M C -2.281 174.012 176.300 -0.012 0.000 1.623 377 M CA -1.355 53.935 55.300 -0.017 0.000 1.065 377 M CB -0.130 32.467 32.600 -0.005 0.000 2.025 377 M HN -0.221 nan 8.290 nan 0.000 0.461 378 P HA 0.391 nan 4.420 nan 0.000 0.277 378 P C -1.277 176.021 177.300 -0.003 0.000 1.240 378 P CA -0.554 62.540 63.100 -0.009 0.000 0.798 378 P CB 0.620 32.313 31.700 -0.012 0.000 0.979 379 A N 1.646 124.466 122.820 0.001 0.000 2.425 379 A HA 0.182 4.501 4.320 -0.000 0.000 0.242 379 A C 0.410 177.999 177.584 0.008 0.000 1.077 379 A CA -0.072 51.969 52.037 0.006 0.000 0.781 379 A CB -0.343 18.662 19.000 0.009 0.000 1.020 379 A HN 0.537 nan 8.150 nan 0.000 0.494 380 Q N 1.161 120.968 119.800 0.012 0.000 2.274 380 Q HA 0.186 4.526 4.340 -0.000 0.000 0.280 380 Q C -0.110 175.904 176.000 0.024 0.000 1.047 380 Q CA 1.144 56.956 55.803 0.015 0.000 0.907 380 Q CB 0.174 28.925 28.738 0.020 0.000 1.171 380 Q HN 0.592 nan 8.270 nan 0.000 0.381 381 K N 0.000 120.414 120.400 0.023 0.000 2.780 381 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 381 K CA 0.000 56.311 56.287 0.040 0.000 0.838 381 K CB 0.000 32.513 32.500 0.022 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543