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 3i41_1_B DATA FIRST_RESID 8 DATA SEQUENCE TDLKLVSHNV YMLSTVLYPN WGQYKRADLI GQSSYIKNND VVIFNEAFDN DATA SEQUENCE GASDKLLSNV KKEYPYQTPV LGRSQSGWDK TEGSYSSTVA EDGGVAIVSK DATA SEQUENCE YPIKEKIQHV FKSGcGFDND SNKGFVYTKI EKNGKNVHVI GTHTQSEDSR DATA SEQUENCE cGAGHDRKIR AEQMKEISDF VKKKNIPKDE TVYIGGDLNV NKGTPEFKDM DATA SEQUENCE LKNLNVNDVL YAGHNSTWDP QSNSIAKYNY PNGKPEHLDY IFTDKDHKQP DATA SEQUENCE KQLVNEVVTE KPKPWDVYAA AYYYVYNDFS DHYPIKAYSK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.724 174.700 0.039 0.000 1.109 8 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 8 T CB 0.000 68.875 68.868 0.012 0.000 0.612 9 D N 2.681 123.120 120.400 0.065 0.000 2.417 9 D HA 0.315 4.963 4.640 0.013 0.000 0.250 9 D C -0.041 176.318 176.300 0.099 0.000 1.166 9 D CA 0.330 54.411 54.000 0.135 0.000 0.881 9 D CB 0.879 41.749 40.800 0.118 0.000 1.164 9 D HN 0.367 nan 8.370 nan 0.000 0.467 10 L N 1.850 123.141 121.223 0.113 0.000 2.375 10 L HA 0.359 4.707 4.340 0.013 0.000 0.268 10 L C 0.750 177.598 176.870 -0.038 0.000 1.058 10 L CA -0.803 54.004 54.840 -0.055 0.000 0.803 10 L CB 1.031 42.911 42.059 -0.298 0.000 1.212 10 L HN 0.039 nan 8.230 nan 0.000 0.451 11 K N 2.515 122.907 120.400 -0.013 0.000 2.293 11 K HA 0.627 4.955 4.320 0.013 0.000 0.267 11 K C -1.389 175.189 176.600 -0.035 0.000 1.010 11 K CA -0.460 55.848 56.287 0.036 0.000 0.875 11 K CB 1.467 34.014 32.500 0.079 0.000 1.106 11 K HN 0.243 nan 8.250 nan 0.000 0.450 12 L N 1.802 122.980 121.223 -0.074 0.000 2.323 12 L HA 0.615 4.963 4.340 0.013 0.000 0.265 12 L C -0.663 176.155 176.870 -0.086 0.000 1.012 12 L CA -1.094 53.660 54.840 -0.142 0.000 0.820 12 L CB 1.816 43.724 42.059 -0.251 0.000 1.334 12 L HN 0.200 nan 8.230 nan 0.000 0.427 13 V N 0.043 119.875 119.914 -0.136 0.000 2.680 13 V HA 0.646 4.774 4.120 0.013 0.000 0.309 13 V C -0.575 175.425 176.094 -0.157 0.000 1.052 13 V CA -0.466 61.774 62.300 -0.101 0.000 0.908 13 V CB 2.103 33.898 31.823 -0.047 0.000 1.001 13 V HN 0.753 nan 8.190 nan 0.000 0.431 14 S N 3.231 118.872 115.700 -0.098 0.000 2.482 14 S HA 0.649 5.127 4.470 0.013 0.000 0.303 14 S C -1.115 173.501 174.600 0.027 0.000 1.091 14 S CA -0.422 57.731 58.200 -0.078 0.000 1.057 14 S CB 0.637 63.807 63.200 -0.051 0.000 1.031 14 S HN 0.916 nan 8.310 nan 0.000 0.485 15 H N 3.805 122.838 119.070 -0.062 0.000 3.017 15 H HA 0.275 4.840 4.556 0.015 0.000 0.340 15 H C -1.019 174.310 175.328 0.002 0.000 1.014 15 H CA -0.765 55.289 56.048 0.010 0.000 1.341 15 H CB 0.898 30.738 29.762 0.129 0.000 1.739 15 H HN 0.603 nan 8.280 nan 0.000 0.506 16 N N 4.498 123.171 118.700 -0.045 0.000 2.399 16 N HA -0.020 4.728 4.740 0.013 0.000 0.259 16 N C 0.896 176.134 175.510 -0.452 0.000 1.160 16 N CA 0.131 52.975 53.050 -0.344 0.000 0.946 16 N CB 1.104 39.188 38.487 -0.671 0.000 1.156 16 N HN 0.514 nan 8.380 nan 0.000 0.489 17 V N 2.551 122.224 119.914 -0.402 0.000 3.649 17 V HA 0.148 4.276 4.120 0.013 0.000 0.275 17 V C 0.521 176.520 176.094 -0.158 0.000 1.281 17 V CA -0.250 61.809 62.300 -0.401 0.000 1.143 17 V CB -1.725 29.891 31.823 -0.344 0.000 0.892 17 V HN 0.674 nan 8.190 nan 0.000 0.441 18 Y N 1.141 121.264 120.300 -0.296 0.000 3.234 18 Y HA -0.227 4.331 4.550 0.014 0.000 0.207 18 Y C 0.457 176.249 175.900 -0.180 0.000 1.316 18 Y CA 0.120 58.092 58.100 -0.214 0.000 1.309 18 Y CB -1.307 37.029 38.460 -0.207 0.000 1.408 18 Y HN 0.398 nan 8.280 nan 0.000 0.544 19 M N 2.807 122.259 119.600 -0.246 0.000 3.512 19 M HA 0.264 4.752 4.480 0.013 0.000 0.231 19 M C 0.116 176.358 176.300 -0.096 0.000 1.345 19 M CA -0.081 55.085 55.300 -0.222 0.000 1.504 19 M CB -0.699 31.763 32.600 -0.230 0.000 1.074 19 M HN 0.236 nan 8.290 nan 0.000 0.615 20 L N 0.443 121.545 121.223 -0.202 0.000 2.473 20 L HA 0.108 4.456 4.340 0.013 0.000 0.268 20 L C 1.320 178.268 176.870 0.130 0.000 1.215 20 L CA -0.126 54.694 54.840 -0.033 0.000 0.823 20 L CB 0.288 42.116 42.059 -0.385 0.000 1.099 20 L HN 0.478 nan 8.230 nan 0.000 0.483 21 S N 0.117 115.961 115.700 0.240 0.000 2.626 21 S HA -0.067 4.411 4.470 0.013 0.000 0.303 21 S C 1.260 176.017 174.600 0.262 0.000 1.256 21 S CA 0.012 58.351 58.200 0.231 0.000 1.069 21 S CB 0.408 63.732 63.200 0.207 0.000 0.807 21 S HN 0.793 nan 8.310 nan 0.000 0.500 22 T N 2.545 117.214 114.554 0.191 0.000 3.088 22 T HA 0.026 4.384 4.350 0.013 0.000 0.259 22 T C 1.590 176.369 174.700 0.131 0.000 1.122 22 T CA 0.777 62.994 62.100 0.194 0.000 1.095 22 T CB -0.200 68.805 68.868 0.229 0.000 0.930 22 T HN 0.433 nan 8.240 nan 0.000 0.508 23 V N 1.596 121.569 119.914 0.097 0.000 2.323 23 V HA 0.015 4.143 4.120 0.013 0.000 0.244 23 V C 2.611 178.692 176.094 -0.023 0.000 1.041 23 V CA 1.393 63.716 62.300 0.038 0.000 1.025 23 V CB -0.632 31.208 31.823 0.029 0.000 0.656 23 V HN 0.453 nan 8.190 nan 0.000 0.451 24 L N -1.716 119.461 121.223 -0.076 0.000 2.162 24 L HA 0.045 4.393 4.340 0.013 0.000 0.205 24 L C 0.545 177.115 176.870 -0.499 0.000 1.086 24 L CA 1.059 55.683 54.840 -0.360 0.000 0.778 24 L CB -0.182 41.523 42.059 -0.589 0.000 0.928 24 L HN 0.343 nan 8.230 nan 0.000 0.446 25 Y N -0.431 119.940 120.300 0.117 0.000 2.748 25 Y HA 0.304 4.863 4.550 0.014 0.000 0.359 25 Y C -1.839 174.146 175.900 0.141 0.000 1.030 25 Y CA -2.035 56.163 58.100 0.163 0.000 1.169 25 Y CB 0.181 38.804 38.460 0.272 0.000 1.127 25 Y HN -0.090 nan 8.280 nan 0.000 0.644 26 P HA -0.024 nan 4.420 nan 0.000 0.236 26 P C -0.123 177.239 177.300 0.102 0.000 1.177 26 P CA 0.971 64.146 63.100 0.125 0.000 0.773 26 P CB 0.381 32.117 31.700 0.060 0.000 0.878 27 N N -1.350 117.365 118.700 0.026 0.000 2.376 27 N HA 0.105 4.853 4.740 0.013 0.000 0.249 27 N C 0.127 175.536 175.510 -0.169 0.000 1.140 27 N CA -0.195 52.795 53.050 -0.100 0.000 0.870 27 N CB -0.260 38.090 38.487 -0.230 0.000 1.124 27 N HN 0.211 nan 8.380 nan 0.000 0.505 28 W N -0.398 121.012 121.300 0.183 0.000 2.991 28 W HA 0.274 4.942 4.660 0.014 0.000 0.391 28 W C 1.125 177.695 176.519 0.084 0.000 1.054 28 W CA -0.646 56.809 57.345 0.182 0.000 1.856 28 W CB 0.871 30.369 29.460 0.063 0.000 1.132 28 W HN 0.088 nan 8.180 nan 0.000 0.601 29 G N 1.406 110.350 108.800 0.239 0.000 2.225 29 G HA2 -0.429 3.539 3.960 0.013 0.000 0.267 29 G HA3 -0.429 3.539 3.960 0.013 0.000 0.267 29 G C 0.801 175.545 174.900 -0.260 0.000 1.024 29 G CA 0.816 45.793 45.100 -0.205 0.000 0.784 29 G HN 0.316 nan 8.290 nan 0.000 0.507 30 Q N -1.262 118.520 119.800 -0.030 0.000 2.077 30 Q HA -0.124 4.224 4.340 0.013 0.000 0.206 30 Q C 2.131 178.048 176.000 -0.138 0.000 0.989 30 Q CA 2.375 58.120 55.803 -0.095 0.000 0.853 30 Q CB -0.280 28.424 28.738 -0.058 0.000 0.907 30 Q HN 0.784 nan 8.270 nan 0.000 0.418 31 Y N -0.083 120.162 120.300 -0.092 0.000 2.220 31 Y HA -0.160 4.399 4.550 0.014 0.000 0.291 31 Y C 2.252 178.094 175.900 -0.097 0.000 1.129 31 Y CA 1.164 59.219 58.100 -0.076 0.000 1.161 31 Y CB 0.022 38.461 38.460 -0.035 0.000 0.997 31 Y HN -0.028 nan 8.280 nan 0.000 0.522 32 K N 0.968 121.386 120.400 0.031 0.000 2.032 32 K HA -0.183 4.145 4.320 0.013 0.000 0.209 32 K C 1.949 178.453 176.600 -0.159 0.000 1.048 32 K CA 1.668 57.914 56.287 -0.069 0.000 0.927 32 K CB -0.173 32.242 32.500 -0.142 0.000 0.712 32 K HN 0.129 nan 8.250 nan 0.000 0.441 33 R N -0.458 119.864 120.500 -0.296 0.000 2.115 33 R HA 0.026 4.373 4.340 0.013 0.000 0.230 33 R C 2.299 178.556 176.300 -0.071 0.000 1.111 33 R CA 0.919 56.892 56.100 -0.211 0.000 0.976 33 R CB -0.363 29.776 30.300 -0.268 0.000 0.870 33 R HN 0.288 nan 8.270 nan 0.000 0.445 34 A N 1.525 124.271 122.820 -0.124 0.000 1.908 34 A HA -0.228 4.100 4.320 0.013 0.000 0.218 34 A C 1.474 179.020 177.584 -0.062 0.000 1.181 34 A CA 1.944 53.900 52.037 -0.135 0.000 0.627 34 A CB -0.366 18.515 19.000 -0.198 0.000 0.818 34 A HN 0.157 nan 8.150 nan 0.000 0.445 35 D N -0.124 120.267 120.400 -0.014 0.000 2.097 35 D HA -0.069 4.579 4.640 0.013 0.000 0.197 35 D C 2.002 178.338 176.300 0.060 0.000 0.984 35 D CA 0.962 54.975 54.000 0.023 0.000 0.826 35 D CB -0.351 40.474 40.800 0.043 0.000 0.973 35 D HN 0.446 nan 8.370 nan 0.000 0.460 36 L N 0.416 121.702 121.223 0.104 0.000 2.012 36 L HA -0.157 4.191 4.340 0.013 0.000 0.210 36 L C 2.514 179.551 176.870 0.278 0.000 1.073 36 L CA 0.826 55.814 54.840 0.246 0.000 0.748 36 L CB -0.385 41.865 42.059 0.318 0.000 0.891 36 L HN 0.032 nan 8.230 nan 0.000 0.431 37 I N -0.059 120.606 120.570 0.158 0.000 2.163 37 I HA -0.230 3.948 4.170 0.013 0.000 0.243 37 I C 2.635 178.668 176.117 -0.140 0.000 1.085 37 I CA 1.515 62.754 61.300 -0.102 0.000 1.347 37 I CB -0.899 37.075 38.000 -0.043 0.000 1.044 37 I HN 0.294 nan 8.210 nan 0.000 0.408 38 G N -0.069 108.699 108.800 -0.054 0.000 2.462 38 G HA2 -0.249 3.719 3.960 0.013 0.000 0.220 38 G HA3 -0.249 3.719 3.960 0.013 0.000 0.220 38 G C 1.507 176.389 174.900 -0.030 0.000 1.121 38 G CA 0.538 45.616 45.100 -0.036 0.000 0.758 38 G HN 0.463 nan 8.290 nan 0.000 0.559 39 Q N 0.287 120.089 119.800 0.003 0.000 2.319 39 Q HA 0.172 4.520 4.340 0.013 0.000 0.202 39 Q C 1.272 177.291 176.000 0.033 0.000 0.896 39 Q CA 0.024 55.846 55.803 0.031 0.000 0.942 39 Q CB 0.552 29.337 28.738 0.079 0.000 1.083 39 Q HN 0.509 nan 8.270 nan 0.000 0.510 40 S N -1.091 114.579 115.700 -0.050 0.000 2.600 40 S HA 0.184 4.662 4.470 0.013 0.000 0.265 40 S C 1.029 175.577 174.600 -0.086 0.000 1.325 40 S CA -0.480 57.690 58.200 -0.049 0.000 1.002 40 S CB 1.552 64.489 63.200 -0.438 0.000 0.921 40 S HN 0.043 nan 8.310 nan 0.000 0.554 41 S N 0.742 116.461 115.700 0.031 0.000 2.357 41 S HA -0.060 4.418 4.470 0.013 0.000 0.221 41 S C 1.658 176.242 174.600 -0.027 0.000 1.031 41 S CA 1.360 59.576 58.200 0.026 0.000 0.982 41 S CB -0.886 62.370 63.200 0.093 0.000 0.853 41 S HN 0.920 nan 8.310 nan 0.000 0.458 42 Y N 0.946 121.238 120.300 -0.014 0.000 2.333 42 Y HA 0.066 4.624 4.550 0.013 0.000 0.290 42 Y C 1.916 177.795 175.900 -0.035 0.000 1.144 42 Y CA 0.447 58.525 58.100 -0.036 0.000 1.228 42 Y CB -0.550 37.865 38.460 -0.074 0.000 0.985 42 Y HN 0.156 nan 8.280 nan 0.000 0.542 43 I N 0.797 120.902 120.570 -0.774 0.000 2.676 43 I HA -0.046 4.132 4.170 0.013 0.000 0.259 43 I C 0.681 176.769 176.117 -0.048 0.000 1.194 43 I CA 0.395 61.418 61.300 -0.462 0.000 1.473 43 I CB -0.422 37.279 38.000 -0.498 0.000 1.096 43 I HN 0.085 nan 8.210 nan 0.000 0.443 44 K N 0.897 121.269 120.400 -0.048 0.000 2.185 44 K HA 0.208 4.536 4.320 0.013 0.000 0.271 44 K C 0.344 176.976 176.600 0.054 0.000 1.013 44 K CA 0.108 56.407 56.287 0.020 0.000 0.943 44 K CB 0.335 32.821 32.500 -0.024 0.000 0.998 44 K HN 0.169 nan 8.250 nan 0.000 0.468 45 N N 0.600 119.323 118.700 0.039 0.000 2.776 45 N HA -0.187 4.561 4.740 0.013 0.000 0.250 45 N C -0.828 174.733 175.510 0.086 0.000 1.112 45 N CA 0.205 53.274 53.050 0.032 0.000 0.733 45 N CB -0.785 37.706 38.487 0.005 0.000 1.097 45 N HN 0.574 nan 8.380 nan 0.000 0.558 46 N N 0.266 119.077 118.700 0.185 0.000 2.502 46 N HA 0.203 4.951 4.740 0.013 0.000 0.280 46 N C 0.459 176.135 175.510 0.277 0.000 1.223 46 N CA -0.380 52.780 53.050 0.183 0.000 0.966 46 N CB 0.786 39.339 38.487 0.110 0.000 1.203 46 N HN 0.006 nan 8.380 nan 0.000 0.565 47 D N -0.203 120.316 120.400 0.199 0.000 2.262 47 D HA 0.109 4.757 4.640 0.013 0.000 0.212 47 D C 0.073 176.506 176.300 0.222 0.000 0.964 47 D CA 1.038 55.198 54.000 0.266 0.000 0.875 47 D CB 0.755 41.685 40.800 0.217 0.000 0.996 47 D HN 0.099 nan 8.370 nan 0.000 0.497 48 V N 0.878 120.795 119.914 0.004 0.000 2.851 48 V HA 0.347 4.475 4.120 0.013 0.000 0.307 48 V C -0.669 175.219 176.094 -0.344 0.000 1.129 48 V CA -0.843 61.370 62.300 -0.147 0.000 0.932 48 V CB 3.083 34.821 31.823 -0.141 0.000 1.024 48 V HN -0.264 nan 8.190 nan 0.000 0.426 49 V N 5.138 124.741 119.914 -0.520 0.000 2.588 49 V HA 0.571 4.699 4.120 0.013 0.000 0.304 49 V C -0.464 175.261 176.094 -0.615 0.000 1.042 49 V CA -0.503 61.406 62.300 -0.651 0.000 0.877 49 V CB 2.015 33.248 31.823 -0.983 0.000 0.996 49 V HN 0.704 nan 8.190 nan 0.000 0.425 50 I N 4.619 124.894 120.570 -0.491 0.000 2.336 50 I HA 0.481 4.659 4.170 0.013 0.000 0.292 50 I C -0.891 174.982 176.117 -0.406 0.000 0.991 50 I CA -0.129 60.966 61.300 -0.341 0.000 1.227 50 I CB 1.141 39.053 38.000 -0.146 0.000 1.366 50 I HN 0.383 nan 8.210 nan 0.000 0.466 51 F N 4.411 124.324 119.950 -0.063 0.000 2.450 51 F HA 0.502 5.038 4.527 0.014 0.000 0.332 51 F C 0.308 176.029 175.800 -0.131 0.000 1.093 51 F CA -0.711 57.231 58.000 -0.096 0.000 1.003 51 F CB 1.189 40.120 39.000 -0.114 0.000 1.151 51 F HN 0.394 nan 8.300 nan 0.000 0.474 52 N N 0.533 119.230 118.700 -0.005 0.000 2.380 52 N HA 0.288 5.036 4.740 0.013 0.000 0.290 52 N C -0.678 174.597 175.510 -0.392 0.000 1.236 52 N CA -0.770 52.156 53.050 -0.207 0.000 0.780 52 N CB 1.608 39.884 38.487 -0.352 0.000 1.438 52 N HN 0.614 nan 8.380 nan 0.000 0.491 53 E N -0.717 119.108 120.200 -0.626 0.000 2.440 53 E HA -0.229 4.129 4.350 0.013 0.000 0.246 53 E C -0.743 175.364 176.600 -0.821 0.000 1.165 53 E CA 0.429 56.207 56.400 -1.037 0.000 0.726 53 E CB -1.201 28.220 29.700 -0.464 0.000 1.271 53 E HN 0.589 nan 8.360 nan 0.000 0.397 54 A N 0.273 122.703 122.820 -0.650 0.000 3.118 54 A HA 0.368 4.696 4.320 0.013 0.000 0.256 54 A C 0.622 178.054 177.584 -0.255 0.000 1.667 54 A CA -0.243 51.570 52.037 -0.373 0.000 1.338 54 A CB -0.480 18.370 19.000 -0.250 0.000 1.127 54 A HN 0.230 nan 8.150 nan 0.000 0.634 55 F N -0.060 119.857 119.950 -0.056 0.000 2.220 55 F HA 0.068 4.603 4.527 0.014 0.000 0.290 55 F C 1.142 176.927 175.800 -0.026 0.000 1.080 55 F CA 0.108 58.096 58.000 -0.019 0.000 1.318 55 F CB -0.510 38.487 39.000 -0.004 0.000 1.063 55 F HN 0.466 nan 8.300 nan 0.000 0.498 56 D N 0.471 120.954 120.400 0.138 0.000 2.450 56 D HA -0.026 4.622 4.640 0.013 0.000 0.247 56 D C 1.111 177.412 176.300 0.002 0.000 1.162 56 D CA 0.233 54.269 54.000 0.060 0.000 0.879 56 D CB 0.450 41.245 40.800 -0.008 0.000 1.163 56 D HN -0.089 nan 8.370 nan 0.000 0.472 57 N N 2.757 121.480 118.700 0.038 0.000 2.120 57 N HA -0.081 4.667 4.740 0.013 0.000 0.188 57 N C 1.835 177.337 175.510 -0.015 0.000 1.024 57 N CA 1.227 54.291 53.050 0.024 0.000 0.852 57 N CB -0.423 38.096 38.487 0.053 0.000 1.003 57 N HN 0.601 nan 8.380 nan 0.000 0.424 58 G N 0.302 109.110 108.800 0.014 0.000 2.404 58 G HA2 -0.102 3.866 3.960 0.013 0.000 0.215 58 G HA3 -0.102 3.866 3.960 0.013 0.000 0.215 58 G C 1.615 176.334 174.900 -0.303 0.000 1.174 58 G CA 1.076 46.205 45.100 0.048 0.000 0.780 58 G HN 0.442 nan 8.290 nan 0.000 0.537 59 A N 1.232 123.622 122.820 -0.716 0.000 1.930 59 A HA 0.005 4.333 4.320 0.013 0.000 0.217 59 A C 2.741 180.042 177.584 -0.473 0.000 1.175 59 A CA 2.485 53.930 52.037 -0.988 0.000 0.627 59 A CB -0.700 17.762 19.000 -0.898 0.000 0.815 59 A HN 0.706 nan 8.150 nan 0.000 0.443 60 S N 0.266 115.778 115.700 -0.313 0.000 2.368 60 S HA -0.184 4.294 4.470 0.013 0.000 0.224 60 S C 1.442 175.921 174.600 -0.202 0.000 1.029 60 S CA 1.424 59.472 58.200 -0.253 0.000 0.988 60 S CB -0.541 62.553 63.200 -0.177 0.000 0.838 60 S HN 0.477 nan 8.310 nan 0.000 0.462 61 D N 1.870 122.185 120.400 -0.141 0.000 2.123 61 D HA -0.063 4.585 4.640 0.013 0.000 0.196 61 D C 1.920 178.163 176.300 -0.096 0.000 0.992 61 D CA 1.395 55.342 54.000 -0.089 0.000 0.833 61 D CB -0.357 40.421 40.800 -0.037 0.000 0.954 61 D HN 0.437 nan 8.370 nan 0.000 0.455 62 K N 0.562 120.890 120.400 -0.120 0.000 2.026 62 K HA -0.123 4.205 4.320 0.013 0.000 0.208 62 K C 1.974 178.499 176.600 -0.124 0.000 1.048 62 K CA 0.572 56.806 56.287 -0.088 0.000 0.929 62 K CB -0.620 31.840 32.500 -0.067 0.000 0.713 62 K HN 0.044 nan 8.250 nan 0.000 0.439 63 L N 0.779 121.874 121.223 -0.213 0.000 1.990 63 L HA -0.147 4.201 4.340 0.013 0.000 0.213 63 L C 1.955 178.699 176.870 -0.210 0.000 1.072 63 L CA 1.797 56.475 54.840 -0.271 0.000 0.755 63 L CB -0.681 41.100 42.059 -0.462 0.000 0.889 63 L HN 0.304 nan 8.230 nan 0.000 0.432 64 L N -0.610 120.501 121.223 -0.187 0.000 2.017 64 L HA -0.223 4.125 4.340 0.013 0.000 0.208 64 L C 2.756 179.611 176.870 -0.026 0.000 1.073 64 L CA 1.636 56.432 54.840 -0.074 0.000 0.745 64 L CB -0.813 41.210 42.059 -0.060 0.000 0.894 64 L HN 0.591 nan 8.230 nan 0.000 0.432 65 S N -0.259 115.415 115.700 -0.043 0.000 2.382 65 S HA -0.190 4.288 4.470 0.013 0.000 0.228 65 S C 1.766 176.357 174.600 -0.016 0.000 1.027 65 S CA 1.476 59.660 58.200 -0.026 0.000 0.991 65 S CB -0.486 62.699 63.200 -0.025 0.000 0.823 65 S HN 0.397 nan 8.310 nan 0.000 0.469 66 N N 1.765 120.450 118.700 -0.025 0.000 2.188 66 N HA -0.043 4.705 4.740 0.013 0.000 0.184 66 N C 1.765 177.285 175.510 0.017 0.000 1.018 66 N CA 1.624 54.666 53.050 -0.013 0.000 0.858 66 N CB -0.616 37.853 38.487 -0.030 0.000 0.989 66 N HN 0.658 nan 8.380 nan 0.000 0.426 67 V N -1.741 118.205 119.914 0.054 0.000 3.649 67 V HA 0.209 4.337 4.120 0.013 0.000 0.275 67 V C 1.799 177.988 176.094 0.158 0.000 1.281 67 V CA 0.489 62.881 62.300 0.153 0.000 1.143 67 V CB -0.394 31.596 31.823 0.278 0.000 0.892 67 V HN 0.043 nan 8.190 nan 0.000 0.441 68 K N 0.962 121.404 120.400 0.070 0.000 2.283 68 K HA -0.070 4.258 4.320 0.013 0.000 0.202 68 K C 2.038 178.621 176.600 -0.028 0.000 1.048 68 K CA 1.062 57.367 56.287 0.028 0.000 0.948 68 K CB -0.074 32.419 32.500 -0.011 0.000 0.742 68 K HN 0.484 nan 8.250 nan 0.000 0.458 69 K N 0.013 120.391 120.400 -0.037 0.000 2.362 69 K HA -0.148 4.180 4.320 0.013 0.000 0.200 69 K C 1.558 178.075 176.600 -0.138 0.000 1.046 69 K CA 1.095 57.336 56.287 -0.076 0.000 0.952 69 K CB 0.189 32.654 32.500 -0.058 0.000 0.753 69 K HN 0.247 nan 8.250 nan 0.000 0.466 70 E N -1.011 119.079 120.200 -0.183 0.000 2.364 70 E HA 0.027 4.385 4.350 0.013 0.000 0.203 70 E C -0.602 175.578 176.600 -0.699 0.000 0.888 70 E CA 0.002 56.123 56.400 -0.464 0.000 0.989 70 E CB 0.594 29.937 29.700 -0.595 0.000 0.985 70 E HN 0.117 nan 8.360 nan 0.000 0.499 71 Y N 0.746 121.024 120.300 -0.038 0.000 2.787 71 Y HA 0.297 4.855 4.550 0.012 0.000 0.352 71 Y C -2.024 173.861 175.900 -0.024 0.000 1.027 71 Y CA -2.197 55.893 58.100 -0.016 0.000 1.219 71 Y CB 1.450 39.909 38.460 -0.001 0.000 1.110 71 Y HN 0.079 nan 8.280 nan 0.000 0.614 72 P HA -0.146 nan 4.420 nan 0.000 0.223 72 P C -0.399 176.758 177.300 -0.237 0.000 1.151 72 P CA 1.166 64.168 63.100 -0.163 0.000 0.787 72 P CB 0.255 31.764 31.700 -0.318 0.000 0.788 73 Y N 0.770 121.078 120.300 0.014 0.000 2.341 73 Y HA 0.380 4.938 4.550 0.013 0.000 0.340 73 Y C 1.014 176.916 175.900 0.004 0.000 0.997 73 Y CA -0.043 58.057 58.100 -0.000 0.000 1.149 73 Y CB 1.014 39.477 38.460 0.004 0.000 1.171 73 Y HN -0.062 nan 8.280 nan 0.000 0.494 74 Q N 1.213 121.064 119.800 0.085 0.000 2.379 74 Q HA 0.377 4.725 4.340 0.013 0.000 0.278 74 Q C -0.676 175.292 176.000 -0.054 0.000 1.068 74 Q CA -1.187 54.633 55.803 0.028 0.000 0.816 74 Q CB 2.449 31.196 28.738 0.014 0.000 1.387 74 Q HN 0.724 nan 8.270 nan 0.000 0.413 75 T N -1.269 113.238 114.554 -0.079 0.000 2.868 75 T HA 0.471 4.829 4.350 0.013 0.000 0.292 75 T C -2.200 172.335 174.700 -0.274 0.000 1.028 75 T CA -1.333 60.615 62.100 -0.252 0.000 1.059 75 T CB 0.432 69.224 68.868 -0.127 0.000 0.991 75 T HN 0.188 nan 8.240 nan 0.000 0.531 76 P HA 0.247 nan 4.420 nan 0.000 0.272 76 P C -0.584 176.771 177.300 0.092 0.000 1.254 76 P CA -0.692 62.247 63.100 -0.269 0.000 0.795 76 P CB 0.190 31.620 31.700 -0.450 0.000 1.022 77 V N 1.850 121.875 119.914 0.185 0.000 2.508 77 V HA 0.002 4.130 4.120 0.013 0.000 0.281 77 V C 0.787 177.118 176.094 0.395 0.000 1.041 77 V CA -0.477 61.970 62.300 0.244 0.000 1.016 77 V CB 0.224 32.129 31.823 0.136 0.000 0.984 77 V HN 0.411 nan 8.190 nan 0.000 0.478 78 L N 5.941 127.374 121.223 0.351 0.000 2.678 78 L HA 0.307 4.655 4.340 0.013 0.000 0.285 78 L C 1.241 178.190 176.870 0.131 0.000 1.233 78 L CA 1.901 56.828 54.840 0.145 0.000 0.920 78 L CB -0.282 41.787 42.059 0.016 0.000 1.176 78 L HN 1.047 nan 8.230 nan 0.000 0.495 79 G N 3.352 112.213 108.800 0.103 0.000 2.148 79 G HA2 -0.368 3.600 3.960 0.013 0.000 0.254 79 G HA3 -0.368 3.600 3.960 0.013 0.000 0.254 79 G C 1.128 176.165 174.900 0.228 0.000 0.981 79 G CA 0.676 45.878 45.100 0.169 0.000 0.670 79 G HN 0.842 nan 8.290 nan 0.000 0.528 80 R N 0.434 121.102 120.500 0.280 0.000 2.090 80 R HA 0.389 4.737 4.340 0.013 0.000 0.219 80 R C 1.571 178.032 176.300 0.269 0.000 1.100 80 R CA 1.897 58.135 56.100 0.231 0.000 0.991 80 R CB 0.068 30.492 30.300 0.207 0.000 0.893 80 R HN 0.957 nan 8.270 nan 0.000 0.443 81 S N -2.479 113.425 115.700 0.339 0.000 2.724 81 S HA 0.133 4.611 4.470 0.013 0.000 0.278 81 S C -0.231 174.464 174.600 0.157 0.000 1.190 81 S CA -0.930 57.443 58.200 0.287 0.000 0.860 81 S CB 1.153 64.464 63.200 0.185 0.000 1.206 81 S HN 0.149 nan 8.310 nan 0.000 0.507 82 Q N 0.422 120.234 119.800 0.020 0.000 2.384 82 Q HA 0.362 4.710 4.340 0.013 0.000 0.207 82 Q C -0.163 175.937 176.000 0.167 0.000 0.904 82 Q CA 0.096 55.868 55.803 -0.051 0.000 0.933 82 Q CB 0.555 29.167 28.738 -0.211 0.000 1.077 82 Q HN 0.633 nan 8.270 nan 0.000 0.522 83 S N -0.202 115.582 115.700 0.140 0.000 2.565 83 S HA 0.407 4.885 4.470 0.013 0.000 0.276 83 S C 0.971 175.554 174.600 -0.030 0.000 1.326 83 S CA 0.257 58.497 58.200 0.066 0.000 1.045 83 S CB 1.166 64.380 63.200 0.025 0.000 0.918 83 S HN 0.554 nan 8.310 nan 0.000 0.505 84 G N 1.022 109.762 108.800 -0.101 0.000 2.157 84 G HA2 -0.217 3.751 3.960 0.013 0.000 0.248 84 G HA3 -0.217 3.751 3.960 0.013 0.000 0.248 84 G C -0.452 174.176 174.900 -0.452 0.000 0.979 84 G CA -0.347 44.581 45.100 -0.287 0.000 0.650 84 G HN 0.613 nan 8.290 nan 0.000 0.529 85 W N 0.124 121.417 121.300 -0.011 0.000 2.666 85 W HA 0.628 5.296 4.660 0.013 0.000 0.334 85 W C 0.843 177.366 176.519 0.006 0.000 1.051 85 W CA -0.802 56.540 57.345 -0.005 0.000 1.224 85 W CB 1.059 30.497 29.460 -0.038 0.000 1.405 85 W HN -0.090 nan 8.180 nan 0.000 0.513 86 D N 1.128 121.703 120.400 0.291 0.000 2.117 86 D HA -0.087 4.561 4.640 0.013 0.000 0.197 86 D C 0.442 176.844 176.300 0.170 0.000 0.987 86 D CA 1.512 55.629 54.000 0.196 0.000 0.829 86 D CB 0.460 41.377 40.800 0.196 0.000 0.961 86 D HN 0.092 nan 8.370 nan 0.000 0.460 87 K N 0.036 120.550 120.400 0.190 0.000 2.498 87 K HA 0.368 4.696 4.320 0.013 0.000 0.254 87 K C -0.930 175.646 176.600 -0.039 0.000 0.933 87 K CA -0.409 55.926 56.287 0.080 0.000 0.806 87 K CB 2.439 34.991 32.500 0.087 0.000 1.301 87 K HN -0.208 nan 8.250 nan 0.000 0.432 88 T N 2.275 116.748 114.554 -0.136 0.000 2.792 88 T HA 0.452 4.810 4.350 0.013 0.000 0.280 88 T C -0.323 174.240 174.700 -0.229 0.000 0.990 88 T CA -0.743 61.174 62.100 -0.305 0.000 0.960 88 T CB 1.322 69.935 68.868 -0.424 0.000 0.939 88 T HN 0.581 nan 8.240 nan 0.000 0.439 89 E N 1.530 121.559 120.200 -0.286 0.000 2.445 89 E HA 0.757 5.115 4.350 0.013 0.000 0.273 89 E C 0.274 176.575 176.600 -0.499 0.000 0.961 89 E CA -1.355 54.879 56.400 -0.276 0.000 0.807 89 E CB 1.178 30.801 29.700 -0.128 0.000 1.362 89 E HN 0.815 nan 8.360 nan 0.000 0.453 90 G N 0.421 108.907 108.800 -0.524 0.000 2.698 90 G HA2 -0.275 3.693 3.960 0.013 0.000 0.233 90 G HA3 -0.275 3.693 3.960 0.013 0.000 0.233 90 G C -0.075 174.688 174.900 -0.229 0.000 1.352 90 G CA -0.134 44.638 45.100 -0.547 0.000 0.879 90 G HN 0.538 nan 8.290 nan 0.000 0.567 91 S N 0.401 116.015 115.700 -0.143 0.000 3.544 91 S HA 0.220 4.698 4.470 0.013 0.000 0.227 91 S C 0.283 174.848 174.600 -0.059 0.000 1.387 91 S CA 0.211 58.376 58.200 -0.060 0.000 1.182 91 S CB -0.458 62.730 63.200 -0.020 0.000 1.243 91 S HN 0.703 nan 8.310 nan 0.000 0.467 92 Y N 2.829 123.030 120.300 -0.165 0.000 2.745 92 Y HA 0.131 4.688 4.550 0.013 0.000 0.335 92 Y C 0.525 176.372 175.900 -0.087 0.000 1.212 92 Y CA 0.192 58.205 58.100 -0.145 0.000 1.535 92 Y CB 0.158 38.516 38.460 -0.170 0.000 1.220 92 Y HN 0.251 nan 8.280 nan 0.000 0.531 93 S N 3.802 119.118 115.700 -0.640 0.000 2.454 93 S HA 0.311 4.789 4.470 0.013 0.000 0.306 93 S C 0.483 174.693 174.600 -0.651 0.000 1.100 93 S CA -0.596 57.338 58.200 -0.443 0.000 1.087 93 S CB 1.326 64.374 63.200 -0.253 0.000 1.019 93 S HN 0.788 nan 8.310 nan 0.000 0.480 94 S N 2.540 118.074 115.700 -0.278 0.000 2.603 94 S HA 0.010 4.488 4.470 0.013 0.000 0.220 94 S C 1.566 176.105 174.600 -0.100 0.000 0.967 94 S CA 0.916 59.044 58.200 -0.119 0.000 0.920 94 S CB -0.033 63.211 63.200 0.073 0.000 0.773 94 S HN 0.939 nan 8.310 nan 0.000 0.529 95 T N -1.133 113.346 114.554 -0.124 0.000 3.003 95 T HA 0.252 4.610 4.350 0.013 0.000 0.261 95 T C 0.582 175.232 174.700 -0.083 0.000 1.003 95 T CA -0.165 61.889 62.100 -0.077 0.000 0.917 95 T CB -0.518 68.317 68.868 -0.055 0.000 1.084 95 T HN 0.133 nan 8.240 nan 0.000 0.522 96 V N 0.562 120.405 119.914 -0.118 0.000 3.096 96 V HA 0.705 4.833 4.120 0.013 0.000 0.306 96 V C 1.972 178.020 176.094 -0.077 0.000 1.088 96 V CA -0.147 62.092 62.300 -0.101 0.000 1.129 96 V CB -0.162 31.588 31.823 -0.122 0.000 1.014 96 V HN 0.309 nan 8.190 nan 0.000 0.486 97 A N 1.258 124.038 122.820 -0.068 0.000 1.972 97 A HA 0.027 4.355 4.320 0.013 0.000 0.219 97 A C 1.160 178.715 177.584 -0.048 0.000 1.169 97 A CA 1.665 53.670 52.037 -0.052 0.000 0.635 97 A CB -0.411 18.557 19.000 -0.054 0.000 0.810 97 A HN 0.999 nan 8.150 nan 0.000 0.446 98 E N -0.225 119.932 120.200 -0.071 0.000 2.317 98 E HA 0.445 4.803 4.350 0.013 0.000 0.270 98 E C -1.029 175.561 176.600 -0.016 0.000 0.885 98 E CA -0.718 55.638 56.400 -0.074 0.000 0.760 98 E CB 1.387 30.946 29.700 -0.235 0.000 1.227 98 E HN 0.407 nan 8.360 nan 0.000 0.434 99 D N 0.742 121.198 120.400 0.093 0.000 2.398 99 D HA 0.273 4.921 4.640 0.013 0.000 0.264 99 D C 1.083 177.535 176.300 0.253 0.000 1.263 99 D CA -0.128 53.961 54.000 0.147 0.000 1.037 99 D CB 0.241 41.152 40.800 0.185 0.000 1.101 99 D HN 0.456 nan 8.370 nan 0.000 0.551 100 G N -2.729 106.200 108.800 0.215 0.000 2.880 100 G HA2 0.312 4.280 3.960 0.013 0.000 0.209 100 G HA3 0.312 4.280 3.960 0.013 0.000 0.209 100 G C 1.243 176.315 174.900 0.288 0.000 1.157 100 G CA 0.053 45.294 45.100 0.234 0.000 0.779 100 G HN 1.137 nan 8.290 nan 0.000 0.539 101 G N -1.017 107.902 108.800 0.199 0.000 2.175 101 G HA2 -0.268 3.700 3.960 0.013 0.000 0.265 101 G HA3 -0.268 3.700 3.960 0.013 0.000 0.265 101 G C 0.269 175.075 174.900 -0.156 0.000 0.979 101 G CA 0.504 45.469 45.100 -0.226 0.000 0.663 101 G HN 0.750 nan 8.290 nan 0.000 0.533 102 V N 0.362 120.287 119.914 0.019 0.000 2.481 102 V HA 0.842 4.970 4.120 0.013 0.000 0.286 102 V C 0.530 176.703 176.094 0.132 0.000 1.042 102 V CA 0.092 62.433 62.300 0.068 0.000 0.928 102 V CB 1.446 33.324 31.823 0.093 0.000 0.986 102 V HN 1.351 nan 8.190 nan 0.000 0.462 103 A N 5.337 128.249 122.820 0.152 0.000 2.572 103 A HA 0.909 5.237 4.320 0.013 0.000 0.295 103 A C -1.245 176.413 177.584 0.124 0.000 1.072 103 A CA -0.562 51.583 52.037 0.180 0.000 0.691 103 A CB 1.512 20.624 19.000 0.186 0.000 1.291 103 A HN 0.688 nan 8.150 nan 0.000 0.404 104 I N 1.461 122.082 120.570 0.084 0.000 2.465 104 I HA 0.587 4.765 4.170 0.013 0.000 0.291 104 I C -0.403 175.706 176.117 -0.015 0.000 1.014 104 I CA -1.095 60.196 61.300 -0.015 0.000 1.093 104 I CB 2.047 40.042 38.000 -0.008 0.000 1.267 104 I HN 0.615 nan 8.210 nan 0.000 0.431 105 V N 2.077 121.933 119.914 -0.096 0.000 2.864 105 V HA 0.880 5.008 4.120 0.013 0.000 0.314 105 V C -0.570 175.505 176.094 -0.032 0.000 1.073 105 V CA -0.356 61.928 62.300 -0.027 0.000 0.956 105 V CB 1.888 33.724 31.823 0.021 0.000 1.023 105 V HN 0.774 nan 8.190 nan 0.000 0.435 106 S N 1.727 117.529 115.700 0.170 0.000 2.537 106 S HA 0.479 4.957 4.470 0.013 0.000 0.270 106 S C 0.158 174.968 174.600 0.350 0.000 1.142 106 S CA -0.142 58.197 58.200 0.232 0.000 0.870 106 S CB 2.086 65.363 63.200 0.129 0.000 1.112 106 S HN 1.203 nan 8.310 nan 0.000 0.466 107 K N 1.779 122.340 120.400 0.267 0.000 2.426 107 K HA 0.196 4.524 4.320 0.013 0.000 0.193 107 K C -0.597 175.869 176.600 -0.224 0.000 1.028 107 K CA 0.252 56.529 56.287 -0.018 0.000 1.047 107 K CB -0.077 32.265 32.500 -0.263 0.000 0.821 107 K HN 0.497 nan 8.250 nan 0.000 0.513 108 Y N 1.482 121.794 120.300 0.021 0.000 2.457 108 Y HA 0.366 4.924 4.550 0.013 0.000 0.333 108 Y C -2.348 173.185 175.900 -0.611 0.000 1.119 108 Y CA -3.249 54.738 58.100 -0.188 0.000 1.143 108 Y CB 1.026 39.408 38.460 -0.131 0.000 1.230 108 Y HN -0.119 nan 8.280 nan 0.000 0.469 109 P HA 0.018 nan 4.420 nan 0.000 0.262 109 P C -0.606 176.387 177.300 -0.511 0.000 1.182 109 P CA 0.583 62.988 63.100 -1.159 0.000 0.761 109 P CB 0.331 31.694 31.700 -0.562 0.000 0.795 110 I N 4.416 124.762 120.570 -0.373 0.000 2.312 110 I HA 0.120 4.298 4.170 0.013 0.000 0.291 110 I C 1.455 177.534 176.117 -0.063 0.000 1.031 110 I CA -0.318 60.905 61.300 -0.128 0.000 1.293 110 I CB 1.109 39.097 38.000 -0.020 0.000 1.403 110 I HN 0.227 nan 8.210 nan 0.000 0.484 111 K N 4.217 124.584 120.400 -0.055 0.000 2.323 111 K HA 0.219 4.547 4.320 0.013 0.000 0.197 111 K C 0.231 176.864 176.600 0.055 0.000 1.043 111 K CA 0.584 56.869 56.287 -0.003 0.000 0.997 111 K CB 0.399 32.893 32.500 -0.009 0.000 0.807 111 K HN 0.593 nan 8.250 nan 0.000 0.497 112 E N 0.773 121.016 120.200 0.072 0.000 2.335 112 E HA 0.176 4.534 4.350 0.013 0.000 0.280 112 E C -1.704 175.003 176.600 0.177 0.000 0.918 112 E CA -0.522 55.980 56.400 0.170 0.000 0.765 112 E CB 1.483 31.358 29.700 0.293 0.000 1.218 112 E HN -0.059 nan 8.360 nan 0.000 0.425 113 K N 4.285 124.839 120.400 0.256 0.000 2.541 113 K HA 0.589 4.917 4.320 0.013 0.000 0.250 113 K C -0.922 176.005 176.600 0.546 0.000 0.950 113 K CA -0.690 55.807 56.287 0.351 0.000 0.805 113 K CB 1.425 34.050 32.500 0.208 0.000 1.166 113 K HN 0.316 nan 8.250 nan 0.000 0.430 114 I N 2.769 123.660 120.570 0.535 0.000 2.533 114 I HA 0.184 4.362 4.170 0.013 0.000 0.290 114 I C -0.605 175.428 176.117 -0.140 0.000 1.056 114 I CA -0.983 60.487 61.300 0.282 0.000 1.057 114 I CB 2.450 40.647 38.000 0.329 0.000 1.240 114 I HN 0.696 nan 8.210 nan 0.000 0.423 115 Q N 4.718 124.134 119.800 -0.640 0.000 2.274 115 Q HA 0.568 4.916 4.340 0.013 0.000 0.260 115 Q C -1.254 174.316 176.000 -0.716 0.000 0.974 115 Q CA -0.796 54.441 55.803 -0.943 0.000 0.876 115 Q CB 2.461 30.236 28.738 -1.606 0.000 1.297 115 Q HN 0.685 nan 8.270 nan 0.000 0.446 116 H N 1.142 119.621 119.070 -0.984 0.000 2.924 116 H HA 0.473 5.037 4.556 0.014 0.000 0.333 116 H C -1.611 173.260 175.328 -0.761 0.000 0.979 116 H CA -0.798 54.699 56.048 -0.919 0.000 1.326 116 H CB 1.573 30.407 29.762 -1.545 0.000 1.600 116 H HN 0.535 nan 8.280 nan 0.000 0.520 117 V N 6.133 125.736 119.914 -0.518 0.000 2.465 117 V HA 0.155 4.283 4.120 0.013 0.000 0.279 117 V C -0.053 175.960 176.094 -0.136 0.000 1.045 117 V CA -0.530 61.576 62.300 -0.323 0.000 0.938 117 V CB 0.207 31.918 31.823 -0.187 0.000 0.986 117 V HN 0.594 nan 8.190 nan 0.000 0.467 118 F N 3.598 123.601 119.950 0.089 0.000 2.553 118 F HA 0.209 4.743 4.527 0.013 0.000 0.356 118 F C 1.373 177.206 175.800 0.055 0.000 1.142 118 F CA -0.329 57.752 58.000 0.135 0.000 1.322 118 F CB 0.320 39.383 39.000 0.104 0.000 1.126 118 F HN 0.399 nan 8.300 nan 0.000 0.599 119 K N 0.654 121.231 120.400 0.295 0.000 2.057 119 K HA -0.008 4.320 4.320 0.013 0.000 0.206 119 K C 0.420 177.084 176.600 0.106 0.000 1.050 119 K CA 0.973 57.349 56.287 0.148 0.000 0.935 119 K CB -0.145 32.433 32.500 0.129 0.000 0.715 119 K HN 0.515 nan 8.250 nan 0.000 0.439 120 S N -1.135 114.624 115.700 0.098 0.000 2.664 120 S HA 0.809 5.287 4.470 0.013 0.000 0.304 120 S C -0.111 174.501 174.600 0.019 0.000 1.099 120 S CA -0.544 57.681 58.200 0.042 0.000 1.003 120 S CB 2.096 65.303 63.200 0.011 0.000 1.092 120 S HN 0.341 nan 8.310 nan 0.000 0.525 121 G N -0.211 108.576 108.800 -0.022 0.000 2.702 121 G HA2 0.542 4.510 3.960 0.013 0.000 0.296 121 G HA3 0.542 4.510 3.960 0.013 0.000 0.296 121 G C -0.940 173.912 174.900 -0.079 0.000 1.463 121 G CA -0.505 44.568 45.100 -0.046 0.000 0.890 121 G HN 1.173 nan 8.290 nan 0.000 0.534 122 c N -0.001 118.532 118.600 -0.112 0.000 2.889 122 c HA 1.042 5.620 4.570 0.013 0.000 0.307 122 c C 1.413 175.517 174.090 0.024 0.000 1.251 122 c CA 0.313 56.598 56.329 -0.073 0.000 1.593 122 c CB 1.134 43.496 42.510 -0.247 0.000 2.104 122 c HN 2.832 nan 8.230 nan 0.000 0.476 123 G N 1.118 109.967 108.800 0.081 0.000 2.564 123 G HA2 -0.281 3.687 3.960 0.013 0.000 0.273 123 G HA3 -0.281 3.687 3.960 0.013 0.000 0.273 123 G C 0.163 175.158 174.900 0.159 0.000 1.242 123 G CA 0.781 45.980 45.100 0.165 0.000 0.951 123 G HN 1.077 nan 8.290 nan 0.000 0.564 124 F N 0.488 120.440 119.950 0.003 0.000 2.184 124 F HA -0.119 4.416 4.527 0.014 0.000 0.301 124 F C 2.609 178.384 175.800 -0.041 0.000 1.076 124 F CA 1.808 59.804 58.000 -0.007 0.000 1.295 124 F CB -0.203 38.804 39.000 0.012 0.000 1.026 124 F HN 0.335 nan 8.300 nan 0.000 0.494 125 D N -0.288 120.195 120.400 0.138 0.000 2.219 125 D HA -0.157 4.491 4.640 0.013 0.000 0.205 125 D C 1.883 178.189 176.300 0.010 0.000 0.970 125 D CA 0.676 54.700 54.000 0.039 0.000 0.851 125 D CB -0.545 40.261 40.800 0.011 0.000 0.943 125 D HN 0.105 nan 8.370 nan 0.000 0.488 126 N N 0.719 119.424 118.700 0.007 0.000 2.258 126 N HA -0.163 4.585 4.740 0.013 0.000 0.187 126 N C 0.260 175.753 175.510 -0.029 0.000 1.012 126 N CA 0.849 53.894 53.050 -0.009 0.000 0.870 126 N CB -0.049 38.433 38.487 -0.007 0.000 0.977 126 N HN -0.007 nan 8.380 nan 0.000 0.434 127 D N -0.246 120.128 120.400 -0.043 0.000 3.072 127 D HA 0.155 4.803 4.640 0.013 0.000 0.250 127 D C -0.862 175.393 176.300 -0.075 0.000 1.304 127 D CA -0.185 53.776 54.000 -0.065 0.000 0.861 127 D CB -0.417 40.335 40.800 -0.081 0.000 1.062 127 D HN 0.252 nan 8.370 nan 0.000 0.481 128 S N -1.191 114.469 115.700 -0.066 0.000 2.596 128 S HA 0.367 4.845 4.470 0.013 0.000 0.270 128 S C -0.250 174.317 174.600 -0.055 0.000 1.155 128 S CA -1.046 57.113 58.200 -0.068 0.000 0.827 128 S CB 0.911 64.069 63.200 -0.071 0.000 1.130 128 S HN 0.063 nan 8.310 nan 0.000 0.467 129 N N 0.373 119.045 118.700 -0.048 0.000 2.451 129 N HA 0.189 4.937 4.740 0.013 0.000 0.264 129 N C -0.594 174.897 175.510 -0.033 0.000 1.167 129 N CA -0.327 52.678 53.050 -0.076 0.000 0.898 129 N CB 0.174 38.585 38.487 -0.125 0.000 1.176 129 N HN 0.416 nan 8.380 nan 0.000 0.507 130 K N 0.435 120.854 120.400 0.033 0.000 2.518 130 K HA 0.185 4.513 4.320 0.013 0.000 0.276 130 K C 0.671 177.174 176.600 -0.162 0.000 0.974 130 K CA 0.263 56.587 56.287 0.062 0.000 0.986 130 K CB 0.703 33.302 32.500 0.165 0.000 0.901 130 K HN 0.292 nan 8.250 nan 0.000 0.497 131 G N 1.227 109.727 108.800 -0.500 0.000 2.392 131 G HA2 0.335 4.303 3.960 0.013 0.000 0.260 131 G HA3 0.335 4.303 3.960 0.013 0.000 0.260 131 G C -1.848 172.611 174.900 -0.737 0.000 1.226 131 G CA -0.810 43.470 45.100 -1.367 0.000 0.913 131 G HN 0.537 nan 8.290 nan 0.000 0.483 132 F N -0.895 118.696 119.950 -0.598 0.000 2.603 132 F HA 0.887 5.422 4.527 0.014 0.000 0.317 132 F C -0.841 174.828 175.800 -0.218 0.000 1.066 132 F CA -1.539 56.296 58.000 -0.276 0.000 0.941 132 F CB 1.963 40.851 39.000 -0.187 0.000 1.291 132 F HN 0.414 nan 8.300 nan 0.000 0.472 133 V N 2.614 122.576 119.914 0.081 0.000 2.495 133 V HA 0.343 4.471 4.120 0.013 0.000 0.298 133 V C -1.352 174.887 176.094 0.242 0.000 1.031 133 V CA -0.779 61.559 62.300 0.063 0.000 0.871 133 V CB 1.455 33.386 31.823 0.179 0.000 0.988 133 V HN 0.843 nan 8.190 nan 0.000 0.432 134 Y N 4.128 124.496 120.300 0.113 0.000 2.360 134 Y HA 0.717 5.275 4.550 0.013 0.000 0.337 134 Y C 0.217 176.260 175.900 0.238 0.000 1.039 134 Y CA -0.388 57.838 58.100 0.209 0.000 1.109 134 Y CB 1.867 40.475 38.460 0.248 0.000 1.201 134 Y HN 0.749 nan 8.280 nan 0.000 0.458 135 T N 3.295 117.461 114.554 -0.646 0.000 2.893 135 T HA 0.418 4.776 4.350 0.013 0.000 0.293 135 T C -1.315 172.867 174.700 -0.863 0.000 1.027 135 T CA -1.181 60.578 62.100 -0.568 0.000 0.988 135 T CB 1.737 70.480 68.868 -0.208 0.000 1.043 135 T HN 0.724 nan 8.240 nan 0.000 0.461 136 K N 2.818 122.916 120.400 -0.503 0.000 2.265 136 K HA 0.667 4.995 4.320 0.013 0.000 0.267 136 K C -1.273 175.186 176.600 -0.235 0.000 0.994 136 K CA -0.865 55.223 56.287 -0.332 0.000 0.860 136 K CB 0.669 33.145 32.500 -0.040 0.000 1.099 136 K HN 0.666 nan 8.250 nan 0.000 0.448 137 I N 2.656 123.065 120.570 -0.269 0.000 2.569 137 I HA 0.257 4.435 4.170 0.013 0.000 0.296 137 I C -0.542 175.465 176.117 -0.183 0.000 1.028 137 I CA -0.728 60.458 61.300 -0.190 0.000 1.082 137 I CB 2.115 40.028 38.000 -0.145 0.000 1.264 137 I HN 0.614 nan 8.210 nan 0.000 0.429 138 E N 6.565 126.676 120.200 -0.149 0.000 2.129 138 E HA 0.407 4.765 4.350 0.013 0.000 0.268 138 E C -1.178 175.340 176.600 -0.136 0.000 0.900 138 E CA -0.721 55.603 56.400 -0.126 0.000 0.755 138 E CB 1.354 31.000 29.700 -0.089 0.000 1.117 138 E HN 0.448 nan 8.360 nan 0.000 0.410 139 K N 3.878 124.161 120.400 -0.196 0.000 2.468 139 K HA 0.265 4.593 4.320 0.013 0.000 0.252 139 K C -0.476 176.006 176.600 -0.197 0.000 0.932 139 K CA -0.530 55.554 56.287 -0.338 0.000 0.794 139 K CB 0.916 33.029 32.500 -0.646 0.000 1.241 139 K HN 0.545 nan 8.250 nan 0.000 0.428 140 N N 2.322 120.938 118.700 -0.140 0.000 2.693 140 N HA -0.228 4.520 4.740 0.013 0.000 0.249 140 N C 0.448 175.934 175.510 -0.039 0.000 1.119 140 N CA 1.674 54.686 53.050 -0.064 0.000 0.717 140 N CB -1.098 37.347 38.487 -0.069 0.000 1.071 140 N HN 1.097 nan 8.380 nan 0.000 0.555 141 G N -1.923 106.856 108.800 -0.035 0.000 2.179 141 G HA2 -0.354 3.614 3.960 0.013 0.000 0.260 141 G HA3 -0.354 3.614 3.960 0.013 0.000 0.260 141 G C 0.057 174.944 174.900 -0.023 0.000 0.977 141 G CA 1.062 46.150 45.100 -0.020 0.000 0.641 141 G HN 0.478 nan 8.290 nan 0.000 0.533 142 K N 0.375 120.750 120.400 -0.040 0.000 2.259 142 K HA 0.636 4.964 4.320 0.013 0.000 0.249 142 K C -0.323 176.245 176.600 -0.053 0.000 0.942 142 K CA -0.919 55.350 56.287 -0.030 0.000 0.816 142 K CB 0.871 33.357 32.500 -0.023 0.000 1.155 142 K HN 0.114 nan 8.250 nan 0.000 0.428 143 N N 0.477 119.158 118.700 -0.032 0.000 2.479 143 N HA 0.400 5.148 4.740 0.013 0.000 0.285 143 N C -1.166 174.281 175.510 -0.105 0.000 1.075 143 N CA -0.541 52.451 53.050 -0.097 0.000 0.967 143 N CB 1.571 40.016 38.487 -0.070 0.000 1.137 143 N HN 0.231 nan 8.380 nan 0.000 0.472 144 V N 2.404 122.184 119.914 -0.224 0.000 2.962 144 V HA 0.447 4.575 4.120 0.013 0.000 0.313 144 V C -1.227 174.683 176.094 -0.306 0.000 1.099 144 V CA -0.642 61.600 62.300 -0.095 0.000 0.971 144 V CB 1.847 33.691 31.823 0.036 0.000 1.028 144 V HN 0.722 nan 8.190 nan 0.000 0.430 145 H N 3.720 122.848 119.070 0.098 0.000 2.538 145 H HA 0.700 5.264 4.556 0.013 0.000 0.353 145 H C -1.361 174.040 175.328 0.122 0.000 1.109 145 H CA -0.585 55.502 56.048 0.066 0.000 1.192 145 H CB 2.164 32.035 29.762 0.180 0.000 1.555 145 H HN 0.449 nan 8.280 nan 0.000 0.518 146 V N 4.950 124.915 119.914 0.086 0.000 2.569 146 V HA 0.290 4.418 4.120 0.013 0.000 0.301 146 V C -0.025 176.127 176.094 0.096 0.000 1.044 146 V CA -0.548 61.822 62.300 0.116 0.000 0.874 146 V CB 2.049 33.879 31.823 0.010 0.000 1.002 146 V HN 0.609 nan 8.190 nan 0.000 0.424 147 I N 3.592 124.269 120.570 0.179 0.000 2.377 147 I HA 0.716 4.894 4.170 0.013 0.000 0.293 147 I C 0.713 176.918 176.117 0.147 0.000 0.987 147 I CA -0.243 61.176 61.300 0.198 0.000 1.185 147 I CB 1.997 40.102 38.000 0.177 0.000 1.341 147 I HN 0.742 nan 8.210 nan 0.000 0.455 148 G N 3.066 111.958 108.800 0.154 0.000 2.452 148 G HA2 0.646 4.614 3.960 0.013 0.000 0.324 148 G HA3 0.646 4.614 3.960 0.013 0.000 0.324 148 G C -0.971 174.037 174.900 0.180 0.000 1.214 148 G CA -0.269 44.907 45.100 0.127 0.000 0.947 148 G HN 0.487 nan 8.290 nan 0.000 0.478 149 T N -1.000 113.665 114.554 0.185 0.000 2.792 149 T HA 0.611 4.969 4.350 0.013 0.000 0.303 149 T C -1.820 173.057 174.700 0.295 0.000 1.310 149 T CA -0.650 61.605 62.100 0.259 0.000 1.007 149 T CB 1.636 70.700 68.868 0.327 0.000 1.335 149 T HN 0.717 nan 8.240 nan 0.000 0.504 150 H N 1.151 120.354 119.070 0.221 0.000 3.224 150 H HA 0.474 5.038 4.556 0.014 0.000 0.331 150 H C -0.468 175.039 175.328 0.298 0.000 1.002 150 H CA -0.690 55.471 56.048 0.187 0.000 1.473 150 H CB 1.243 31.071 29.762 0.110 0.000 1.830 150 H HN 0.835 nan 8.280 nan 0.000 0.485 151 T N 1.194 115.913 114.554 0.275 0.000 2.884 151 T HA 0.125 4.483 4.350 0.013 0.000 0.277 151 T C 0.436 175.105 174.700 -0.051 0.000 0.976 151 T CA -1.000 61.166 62.100 0.110 0.000 0.956 151 T CB 1.516 70.400 68.868 0.027 0.000 1.113 151 T HN 0.576 nan 8.240 nan 0.000 0.554 152 Q N 1.781 121.526 119.800 -0.092 0.000 2.398 152 Q HA 0.127 4.475 4.340 0.013 0.000 0.329 152 Q C 0.201 176.163 176.000 -0.063 0.000 1.079 152 Q CA 0.275 56.021 55.803 -0.095 0.000 1.041 152 Q CB -0.059 28.604 28.738 -0.125 0.000 1.084 152 Q HN 0.855 nan 8.270 nan 0.000 0.386 153 S N 3.341 119.005 115.700 -0.060 0.000 2.584 153 S HA 0.207 4.685 4.470 0.013 0.000 0.273 153 S C -0.608 173.959 174.600 -0.054 0.000 1.311 153 S CA -0.695 57.482 58.200 -0.038 0.000 1.034 153 S CB 0.582 63.768 63.200 -0.024 0.000 0.939 153 S HN 0.664 nan 8.310 nan 0.000 0.513 154 E N 2.209 122.364 120.200 -0.076 0.000 2.406 154 E HA 0.171 4.529 4.350 0.013 0.000 0.258 154 E C -0.750 175.802 176.600 -0.080 0.000 1.043 154 E CA 0.021 56.372 56.400 -0.081 0.000 0.929 154 E CB 0.180 29.806 29.700 -0.123 0.000 0.969 154 E HN 0.532 nan 8.360 nan 0.000 0.462 155 D N 1.930 122.311 120.400 -0.032 0.000 2.936 155 D HA 0.030 4.678 4.640 0.013 0.000 0.238 155 D C 0.620 176.945 176.300 0.043 0.000 1.248 155 D CA -0.518 53.481 54.000 -0.003 0.000 0.903 155 D CB 1.659 42.479 40.800 0.033 0.000 1.544 155 D HN 0.305 nan 8.370 nan 0.000 0.543 156 S N 3.494 119.225 115.700 0.052 0.000 2.419 156 S HA -0.117 4.361 4.470 0.013 0.000 0.233 156 S C 1.367 176.035 174.600 0.113 0.000 1.016 156 S CA 0.513 58.760 58.200 0.078 0.000 0.974 156 S CB 0.086 63.335 63.200 0.083 0.000 0.786 156 S HN 0.401 nan 8.310 nan 0.000 0.492 157 R N 0.308 120.907 120.500 0.165 0.000 2.320 157 R HA 0.334 4.682 4.340 0.013 0.000 0.211 157 R C -0.202 176.191 176.300 0.155 0.000 0.931 157 R CA -0.138 56.074 56.100 0.186 0.000 1.071 157 R CB -1.259 29.218 30.300 0.295 0.000 1.025 157 R HN 0.413 nan 8.270 nan 0.000 0.495 158 c N 0.323 119.003 118.600 0.133 0.000 2.370 158 c HA 0.573 5.151 4.570 0.013 0.000 0.354 158 c C 1.338 175.515 174.090 0.144 0.000 1.218 158 c CA -0.983 55.431 56.329 0.142 0.000 2.154 158 c CB 1.118 43.676 42.510 0.081 0.000 2.391 158 c HN 0.470 nan 8.230 nan 0.000 0.540 159 G N 1.695 110.610 108.800 0.191 0.000 2.594 159 G HA2 0.441 4.409 3.960 0.013 0.000 0.243 159 G HA3 0.441 4.409 3.960 0.013 0.000 0.243 159 G C 0.856 175.822 174.900 0.109 0.000 1.229 159 G CA 0.426 45.591 45.100 0.108 0.000 0.843 159 G HN 1.314 nan 8.290 nan 0.000 0.578 160 A N 1.587 124.444 122.820 0.062 0.000 2.663 160 A HA -0.179 4.149 4.320 0.013 0.000 0.252 160 A C 2.289 179.911 177.584 0.064 0.000 1.571 160 A CA 2.745 54.813 52.037 0.051 0.000 1.056 160 A CB -1.334 17.685 19.000 0.030 0.000 0.500 160 A HN 1.894 nan 8.150 nan 0.000 0.435 161 G N -2.659 106.179 108.800 0.062 0.000 3.440 161 G HA2 0.305 4.273 3.960 0.013 0.000 0.263 161 G HA3 0.305 4.273 3.960 0.013 0.000 0.263 161 G C 0.819 175.785 174.900 0.110 0.000 1.236 161 G CA 0.906 46.044 45.100 0.064 0.000 0.927 161 G HN 0.856 nan 8.290 nan 0.000 0.530 162 H N 1.055 120.126 119.070 0.001 0.000 2.363 162 H HA -0.128 4.436 4.556 0.013 0.000 0.301 162 H C 2.307 177.631 175.328 -0.007 0.000 1.074 162 H CA 1.314 57.362 56.048 -0.001 0.000 1.354 162 H CB 0.404 30.170 29.762 0.006 0.000 1.397 162 H HN 0.480 nan 8.280 nan 0.000 0.516 163 D N 0.631 121.021 120.400 -0.017 0.000 2.144 163 D HA -0.225 4.423 4.640 0.013 0.000 0.199 163 D C 2.273 178.535 176.300 -0.064 0.000 0.984 163 D CA 1.011 54.956 54.000 -0.093 0.000 0.834 163 D CB -0.589 40.177 40.800 -0.056 0.000 0.955 163 D HN 0.378 nan 8.370 nan 0.000 0.465 164 R N 1.277 121.766 120.500 -0.017 0.000 2.075 164 R HA -0.093 4.255 4.340 0.013 0.000 0.232 164 R C 2.228 178.515 176.300 -0.022 0.000 1.126 164 R CA 1.236 57.327 56.100 -0.014 0.000 0.963 164 R CB 0.031 30.335 30.300 0.006 0.000 0.858 164 R HN 0.076 nan 8.270 nan 0.000 0.435 165 K N 0.285 120.690 120.400 0.008 0.000 2.026 165 K HA -0.128 4.200 4.320 0.013 0.000 0.208 165 K C 2.124 178.708 176.600 -0.027 0.000 1.048 165 K CA 1.853 58.150 56.287 0.016 0.000 0.929 165 K CB -0.249 32.304 32.500 0.088 0.000 0.713 165 K HN 0.214 nan 8.250 nan 0.000 0.439 166 I N 1.080 121.608 120.570 -0.070 0.000 2.163 166 I HA -0.299 3.879 4.170 0.013 0.000 0.243 166 I C 2.480 178.493 176.117 -0.172 0.000 1.085 166 I CA 1.337 62.555 61.300 -0.136 0.000 1.347 166 I CB -0.225 37.640 38.000 -0.225 0.000 1.044 166 I HN 0.140 nan 8.210 nan 0.000 0.408 167 R N 0.625 121.033 120.500 -0.153 0.000 2.091 167 R HA -0.193 4.155 4.340 0.013 0.000 0.238 167 R C 2.444 178.644 176.300 -0.166 0.000 1.136 167 R CA 1.582 57.579 56.100 -0.172 0.000 0.959 167 R CB -0.592 29.648 30.300 -0.101 0.000 0.856 167 R HN 0.403 nan 8.270 nan 0.000 0.437 168 A N 1.177 123.928 122.820 -0.114 0.000 1.883 168 A HA -0.256 4.072 4.320 0.013 0.000 0.217 168 A C 2.075 179.594 177.584 -0.108 0.000 1.186 168 A CA 1.689 53.666 52.037 -0.100 0.000 0.624 168 A CB -0.523 18.437 19.000 -0.067 0.000 0.822 168 A HN 0.447 nan 8.150 nan 0.000 0.444 169 E N -0.430 119.709 120.200 -0.102 0.000 2.058 169 E HA -0.274 4.084 4.350 0.013 0.000 0.194 169 E C 2.212 178.732 176.600 -0.133 0.000 0.997 169 E CA 1.537 57.888 56.400 -0.081 0.000 0.801 169 E CB -0.183 29.484 29.700 -0.055 0.000 0.746 169 E HN 0.769 nan 8.360 nan 0.000 0.450 170 Q N -0.320 119.301 119.800 -0.299 0.000 2.084 170 Q HA -0.171 4.177 4.340 0.013 0.000 0.202 170 Q C 2.301 178.095 176.000 -0.345 0.000 0.978 170 Q CA 1.898 57.320 55.803 -0.635 0.000 0.844 170 Q CB -0.099 27.858 28.738 -1.303 0.000 0.898 170 Q HN 0.418 nan 8.270 nan 0.000 0.426 171 M N 0.225 119.680 119.600 -0.242 0.000 2.175 171 M HA -0.151 4.337 4.480 0.013 0.000 0.264 171 M C 1.936 178.172 176.300 -0.107 0.000 1.063 171 M CA 1.368 56.582 55.300 -0.144 0.000 1.119 171 M CB -0.195 32.323 32.600 -0.137 0.000 1.377 171 M HN 0.039 nan 8.290 nan 0.000 0.415 172 K N 0.555 120.903 120.400 -0.088 0.000 2.103 172 K HA -0.169 4.159 4.320 0.013 0.000 0.207 172 K C 1.799 178.392 176.600 -0.011 0.000 1.048 172 K CA 1.412 57.669 56.287 -0.050 0.000 0.930 172 K CB -0.180 32.299 32.500 -0.035 0.000 0.716 172 K HN 0.411 nan 8.250 nan 0.000 0.444 173 E N 0.689 120.906 120.200 0.029 0.000 2.097 173 E HA -0.219 4.139 4.350 0.013 0.000 0.196 173 E C 2.019 178.612 176.600 -0.011 0.000 1.000 173 E CA 1.306 57.770 56.400 0.106 0.000 0.804 173 E CB -0.189 29.693 29.700 0.303 0.000 0.740 173 E HN 0.320 nan 8.360 nan 0.000 0.454 174 I N 1.099 121.579 120.570 -0.149 0.000 2.202 174 I HA -0.270 3.908 4.170 0.013 0.000 0.242 174 I C 2.723 178.718 176.117 -0.204 0.000 1.091 174 I CA 1.342 62.357 61.300 -0.475 0.000 1.368 174 I CB -0.460 37.243 38.000 -0.495 0.000 1.058 174 I HN 0.123 nan 8.210 nan 0.000 0.410 175 S N 0.314 115.945 115.700 -0.114 0.000 2.368 175 S HA -0.190 4.288 4.470 0.013 0.000 0.224 175 S C 1.649 176.236 174.600 -0.022 0.000 1.029 175 S CA 1.215 59.377 58.200 -0.064 0.000 0.988 175 S CB -0.544 62.614 63.200 -0.069 0.000 0.838 175 S HN 0.340 nan 8.310 nan 0.000 0.462 176 D N 1.394 121.794 120.400 -0.000 0.000 2.106 176 D HA -0.118 4.530 4.640 0.013 0.000 0.191 176 D C 1.539 177.870 176.300 0.052 0.000 0.997 176 D CA 1.336 55.354 54.000 0.030 0.000 0.834 176 D CB -0.685 40.151 40.800 0.061 0.000 0.956 176 D HN 0.471 nan 8.370 nan 0.000 0.448 177 F N 1.339 121.261 119.950 -0.048 0.000 2.091 177 F HA -0.273 4.262 4.527 0.013 0.000 0.299 177 F C 2.223 177.980 175.800 -0.073 0.000 1.103 177 F CA 1.292 59.283 58.000 -0.015 0.000 1.228 177 F CB -0.205 38.854 39.000 0.099 0.000 0.984 177 F HN -0.182 nan 8.300 nan 0.000 0.477 178 V N 0.500 120.423 119.914 0.015 0.000 2.307 178 V HA -0.292 3.836 4.120 0.013 0.000 0.245 178 V C 2.385 178.380 176.094 -0.164 0.000 1.045 178 V CA 2.189 64.425 62.300 -0.107 0.000 1.024 178 V CB -0.737 31.073 31.823 -0.021 0.000 0.651 178 V HN 0.285 nan 8.190 nan 0.000 0.449 179 K N 1.896 122.244 120.400 -0.086 0.000 1.991 179 K HA -0.240 4.088 4.320 0.013 0.000 0.212 179 K C 2.162 178.691 176.600 -0.118 0.000 1.049 179 K CA 2.353 58.601 56.287 -0.066 0.000 0.932 179 K CB -0.583 31.892 32.500 -0.042 0.000 0.717 179 K HN 0.556 nan 8.250 nan 0.000 0.441 180 K N -0.115 120.192 120.400 -0.154 0.000 2.283 180 K HA -0.149 4.179 4.320 0.013 0.000 0.202 180 K C 1.826 178.273 176.600 -0.255 0.000 1.048 180 K CA 1.508 57.696 56.287 -0.166 0.000 0.948 180 K CB -0.087 32.342 32.500 -0.119 0.000 0.742 180 K HN -0.019 nan 8.250 nan 0.000 0.458 181 K N 1.606 121.751 120.400 -0.425 0.000 2.439 181 K HA -0.106 4.222 4.320 0.013 0.000 0.197 181 K C 0.027 176.474 176.600 -0.255 0.000 1.041 181 K CA 0.482 56.488 56.287 -0.468 0.000 0.970 181 K CB -0.281 31.735 32.500 -0.806 0.000 0.773 181 K HN 0.315 nan 8.250 nan 0.000 0.479 182 N N 0.783 119.379 118.700 -0.174 0.000 2.686 182 N HA -0.222 4.526 4.740 0.013 0.000 0.261 182 N C -1.250 174.229 175.510 -0.051 0.000 1.001 182 N CA 0.592 53.593 53.050 -0.081 0.000 0.764 182 N CB -1.362 37.083 38.487 -0.069 0.000 0.898 182 N HN 0.284 nan 8.380 nan 0.000 0.544 183 I N 0.977 121.520 120.570 -0.044 0.000 2.529 183 I HA 0.198 4.376 4.170 0.013 0.000 0.284 183 I C -1.484 174.704 176.117 0.119 0.000 1.082 183 I CA -1.848 59.413 61.300 -0.066 0.000 1.406 183 I CB 0.599 38.352 38.000 -0.412 0.000 1.405 183 I HN 0.150 nan 8.210 nan 0.000 0.548 184 P HA -0.048 nan 4.420 nan 0.000 0.261 184 P C 0.123 177.512 177.300 0.148 0.000 1.173 184 P CA -0.079 63.071 63.100 0.083 0.000 0.760 184 P CB 0.327 32.075 31.700 0.081 0.000 0.783 185 K N 2.477 122.871 120.400 -0.010 0.000 2.218 185 K HA -0.158 4.170 4.320 0.013 0.000 0.205 185 K C 0.925 177.527 176.600 0.004 0.000 1.046 185 K CA 1.499 57.700 56.287 -0.144 0.000 0.933 185 K CB -0.604 31.772 32.500 -0.207 0.000 0.728 185 K HN 0.620 nan 8.250 nan 0.000 0.454 186 D N 0.169 120.594 120.400 0.041 0.000 2.336 186 D HA -0.010 4.638 4.640 0.013 0.000 0.228 186 D C -0.365 175.983 176.300 0.080 0.000 1.120 186 D CA -0.028 53.999 54.000 0.045 0.000 0.839 186 D CB -0.125 40.691 40.800 0.027 0.000 0.932 186 D HN 0.101 nan 8.370 nan 0.000 0.509 187 E N -0.139 120.140 120.200 0.131 0.000 2.199 187 E HA 0.321 4.679 4.350 0.013 0.000 0.269 187 E C -0.657 176.022 176.600 0.132 0.000 0.899 187 E CA -0.692 55.802 56.400 0.157 0.000 0.772 187 E CB 1.657 31.509 29.700 0.254 0.000 1.155 187 E HN -0.079 nan 8.360 nan 0.000 0.408 188 T N 1.550 116.159 114.554 0.091 0.000 2.919 188 T HA 0.194 4.552 4.350 0.013 0.000 0.302 188 T C -0.224 174.463 174.700 -0.023 0.000 1.031 188 T CA -0.345 61.729 62.100 -0.043 0.000 1.127 188 T CB 0.577 69.329 68.868 -0.194 0.000 0.952 188 T HN 0.093 nan 8.240 nan 0.000 0.540 189 V N 4.324 124.152 119.914 -0.144 0.000 2.325 189 V HA 0.278 4.406 4.120 0.013 0.000 0.280 189 V C -0.829 175.229 176.094 -0.061 0.000 1.016 189 V CA -1.006 61.262 62.300 -0.054 0.000 0.818 189 V CB -0.012 31.694 31.823 -0.195 0.000 1.019 189 V HN 0.779 nan 8.190 nan 0.000 0.434 190 Y N 4.708 125.057 120.300 0.081 0.000 2.359 190 Y HA 0.539 5.096 4.550 0.012 0.000 0.330 190 Y C 0.407 176.356 175.900 0.081 0.000 1.143 190 Y CA -0.167 57.975 58.100 0.071 0.000 1.318 190 Y CB 0.940 39.426 38.460 0.044 0.000 1.234 190 Y HN 0.451 nan 8.280 nan 0.000 0.522 191 I N 2.749 123.467 120.570 0.246 0.000 2.447 191 I HA 0.620 4.798 4.170 0.013 0.000 0.287 191 I C 0.138 176.370 176.117 0.192 0.000 1.023 191 I CA -0.397 61.017 61.300 0.190 0.000 1.083 191 I CB 1.823 39.910 38.000 0.146 0.000 1.245 191 I HN 0.726 nan 8.210 nan 0.000 0.434 192 G N 3.067 111.953 108.800 0.143 0.000 2.672 192 G HA2 0.876 4.844 3.960 0.013 0.000 0.292 192 G HA3 0.876 4.844 3.960 0.013 0.000 0.292 192 G C -0.753 174.212 174.900 0.107 0.000 1.375 192 G CA -0.461 44.699 45.100 0.101 0.000 0.890 192 G HN 0.973 nan 8.290 nan 0.000 0.476 193 G N -0.449 108.413 108.800 0.103 0.000 2.350 193 G HA2 0.352 4.320 3.960 0.013 0.000 0.282 193 G HA3 0.352 4.320 3.960 0.013 0.000 0.282 193 G C -1.849 173.125 174.900 0.124 0.000 1.314 193 G CA -0.253 44.905 45.100 0.097 0.000 0.915 193 G HN 0.812 nan 8.290 nan 0.000 0.499 194 D N 0.918 121.371 120.400 0.089 0.000 2.411 194 D HA 0.442 5.090 4.640 0.013 0.000 0.225 194 D C 1.495 177.959 176.300 0.274 0.000 1.156 194 D CA -0.434 53.630 54.000 0.107 0.000 0.874 194 D CB 0.429 41.136 40.800 -0.156 0.000 1.034 194 D HN 0.355 nan 8.370 nan 0.000 0.502 195 L N 2.683 124.105 121.223 0.332 0.000 2.592 195 L HA 0.150 4.498 4.340 0.013 0.000 0.227 195 L C 0.744 177.772 176.870 0.264 0.000 1.127 195 L CA -0.275 54.752 54.840 0.312 0.000 0.884 195 L CB -0.312 41.954 42.059 0.346 0.000 1.065 195 L HN 0.388 nan 8.230 nan 0.000 0.457 196 N N 0.507 119.375 118.700 0.280 0.000 2.747 196 N HA -0.145 4.603 4.740 0.013 0.000 0.249 196 N C -0.849 174.766 175.510 0.175 0.000 1.107 196 N CA 0.465 53.630 53.050 0.193 0.000 0.707 196 N CB -0.963 37.602 38.487 0.130 0.000 1.054 196 N HN 0.094 nan 8.380 nan 0.000 0.555 197 V N 0.938 121.023 119.914 0.285 0.000 2.525 197 V HA 0.315 4.443 4.120 0.013 0.000 0.299 197 V C 0.261 176.609 176.094 0.423 0.000 1.034 197 V CA -1.021 61.443 62.300 0.274 0.000 0.863 197 V CB 2.123 34.070 31.823 0.207 0.000 0.999 197 V HN 0.194 nan 8.190 nan 0.000 0.423 198 N N 3.615 122.495 118.700 0.300 0.000 2.529 198 N HA 0.213 4.961 4.740 0.013 0.000 0.278 198 N C -0.210 175.472 175.510 0.286 0.000 1.146 198 N CA -0.156 53.057 53.050 0.272 0.000 0.980 198 N CB 0.990 39.564 38.487 0.145 0.000 1.124 198 N HN 0.687 nan 8.380 nan 0.000 0.458 199 K N 1.485 121.997 120.400 0.188 0.000 2.380 199 K HA 0.255 4.583 4.320 0.013 0.000 0.267 199 K C 0.857 177.315 176.600 -0.238 0.000 0.990 199 K CA 1.011 57.179 56.287 -0.199 0.000 0.946 199 K CB 0.119 32.363 32.500 -0.426 0.000 0.937 199 K HN 0.757 nan 8.250 nan 0.000 0.491 200 G N 1.425 109.973 108.800 -0.420 0.000 2.179 200 G HA2 -0.299 3.669 3.960 0.013 0.000 0.260 200 G HA3 -0.299 3.669 3.960 0.013 0.000 0.260 200 G C 0.195 175.058 174.900 -0.061 0.000 0.977 200 G CA 0.727 45.693 45.100 -0.224 0.000 0.641 200 G HN 0.809 nan 8.290 nan 0.000 0.533 201 T N -1.863 112.706 114.554 0.025 0.000 2.874 201 T HA 0.637 4.995 4.350 0.013 0.000 0.281 201 T C -0.737 174.026 174.700 0.105 0.000 0.994 201 T CA -0.840 61.302 62.100 0.070 0.000 1.015 201 T CB 2.100 71.026 68.868 0.096 0.000 1.028 201 T HN -0.067 nan 8.240 nan 0.000 0.523 202 P HA -0.047 nan 4.420 nan 0.000 0.217 202 P C 1.412 178.755 177.300 0.072 0.000 1.150 202 P CA 0.893 64.032 63.100 0.064 0.000 0.832 202 P CB 0.060 31.782 31.700 0.036 0.000 0.787 203 E N -1.210 119.034 120.200 0.073 0.000 2.118 203 E HA -0.226 4.132 4.350 0.013 0.000 0.195 203 E C 1.764 178.396 176.600 0.053 0.000 0.992 203 E CA 0.706 57.137 56.400 0.051 0.000 0.804 203 E CB -0.571 29.160 29.700 0.052 0.000 0.741 203 E HN 0.122 nan 8.360 nan 0.000 0.458 204 F N 1.637 121.580 119.950 -0.013 0.000 2.120 204 F HA -0.259 4.276 4.527 0.013 0.000 0.300 204 F C 1.910 177.665 175.800 -0.074 0.000 1.095 204 F CA 1.527 59.508 58.000 -0.031 0.000 1.249 204 F CB 0.067 39.067 39.000 -0.000 0.000 0.995 204 F HN -0.072 nan 8.300 nan 0.000 0.480 205 K N 0.450 120.894 120.400 0.074 0.000 2.097 205 K HA -0.141 4.187 4.320 0.013 0.000 0.206 205 K C 1.724 178.236 176.600 -0.147 0.000 1.049 205 K CA 1.425 57.687 56.287 -0.042 0.000 0.933 205 K CB -0.964 31.558 32.500 0.036 0.000 0.717 205 K HN 0.323 nan 8.250 nan 0.000 0.442 206 D N 0.731 121.062 120.400 -0.115 0.000 2.097 206 D HA -0.155 4.493 4.640 0.013 0.000 0.195 206 D C 1.833 178.013 176.300 -0.201 0.000 0.989 206 D CA 0.963 54.889 54.000 -0.124 0.000 0.827 206 D CB -0.166 40.586 40.800 -0.079 0.000 0.966 206 D HN 0.170 nan 8.370 nan 0.000 0.456 207 M N 0.232 119.667 119.600 -0.275 0.000 2.080 207 M HA -0.177 4.311 4.480 0.013 0.000 0.260 207 M C 1.981 178.000 176.300 -0.468 0.000 1.068 207 M CA 1.360 56.443 55.300 -0.361 0.000 1.109 207 M CB -0.076 32.257 32.600 -0.445 0.000 1.342 207 M HN -0.024 nan 8.290 nan 0.000 0.405 208 L N -0.034 120.832 121.223 -0.594 0.000 2.042 208 L HA -0.254 4.094 4.340 0.013 0.000 0.210 208 L C 2.418 179.078 176.870 -0.351 0.000 1.076 208 L CA 1.355 55.858 54.840 -0.561 0.000 0.749 208 L CB -0.792 40.973 42.059 -0.489 0.000 0.893 208 L HN 0.274 nan 8.230 nan 0.000 0.432 209 K N -0.054 120.193 120.400 -0.255 0.000 2.031 209 K HA -0.052 4.276 4.320 0.013 0.000 0.205 209 K C 1.890 178.393 176.600 -0.162 0.000 1.049 209 K CA 0.934 57.116 56.287 -0.176 0.000 0.939 209 K CB -0.344 32.079 32.500 -0.128 0.000 0.717 209 K HN 0.152 nan 8.250 nan 0.000 0.438 210 N N 0.341 118.940 118.700 -0.169 0.000 2.188 210 N HA -0.082 4.666 4.740 0.013 0.000 0.184 210 N C 1.489 176.910 175.510 -0.147 0.000 1.018 210 N CA 0.897 53.863 53.050 -0.140 0.000 0.858 210 N CB -0.012 38.395 38.487 -0.133 0.000 0.989 210 N HN 0.122 nan 8.380 nan 0.000 0.426 211 L N -0.146 120.960 121.223 -0.194 0.000 2.418 211 L HA 0.043 4.391 4.340 0.013 0.000 0.218 211 L C 0.039 176.809 176.870 -0.166 0.000 1.125 211 L CA 0.108 54.840 54.840 -0.181 0.000 0.835 211 L CB -0.211 41.719 42.059 -0.216 0.000 0.953 211 L HN 0.174 nan 8.230 nan 0.000 0.454 212 N N 0.117 118.709 118.700 -0.179 0.000 2.780 212 N HA -0.156 4.592 4.740 0.013 0.000 0.247 212 N C -0.777 174.638 175.510 -0.157 0.000 1.076 212 N CA 0.777 53.741 53.050 -0.143 0.000 0.688 212 N CB -0.888 37.546 38.487 -0.088 0.000 0.957 212 N HN 0.203 nan 8.380 nan 0.000 0.551 213 V N -2.164 117.597 119.914 -0.254 0.000 2.962 213 V HA 0.752 4.880 4.120 0.013 0.000 0.313 213 V C 0.107 176.018 176.094 -0.305 0.000 1.099 213 V CA -1.239 60.889 62.300 -0.287 0.000 0.971 213 V CB 2.161 33.699 31.823 -0.475 0.000 1.028 213 V HN 0.160 nan 8.190 nan 0.000 0.430 214 N N 2.033 120.624 118.700 -0.182 0.000 2.513 214 N HA 0.333 5.081 4.740 0.013 0.000 0.274 214 N C -0.443 175.016 175.510 -0.086 0.000 1.189 214 N CA -0.205 52.776 53.050 -0.115 0.000 0.975 214 N CB 1.065 39.533 38.487 -0.032 0.000 1.157 214 N HN 0.970 nan 8.380 nan 0.000 0.465 215 D N -0.255 120.154 120.400 0.015 0.000 2.371 215 D HA 0.264 4.912 4.640 0.013 0.000 0.242 215 D C -0.127 176.314 176.300 0.235 0.000 1.218 215 D CA -0.242 53.906 54.000 0.245 0.000 0.945 215 D CB 0.908 41.915 40.800 0.346 0.000 1.137 215 D HN 0.231 nan 8.370 nan 0.000 0.464 216 V N -1.496 118.545 119.914 0.212 0.000 3.182 216 V HA 0.593 4.721 4.120 0.013 0.000 0.311 216 V C -0.006 175.979 176.094 -0.183 0.000 1.221 216 V CA -1.004 61.271 62.300 -0.043 0.000 1.060 216 V CB 0.869 32.592 31.823 -0.167 0.000 1.164 216 V HN 0.427 nan 8.190 nan 0.000 0.466 217 L N 0.558 121.652 121.223 -0.215 0.000 2.399 217 L HA 0.553 4.901 4.340 0.013 0.000 0.266 217 L C -1.046 175.613 176.870 -0.352 0.000 1.114 217 L CA -0.337 54.415 54.840 -0.147 0.000 0.804 217 L CB 0.904 42.933 42.059 -0.049 0.000 1.146 217 L HN 0.655 nan 8.230 nan 0.000 0.451 218 Y N 0.437 120.748 120.300 0.019 0.000 2.462 218 Y HA 0.733 5.290 4.550 0.011 0.000 0.346 218 Y C 0.099 176.014 175.900 0.025 0.000 0.976 218 Y CA -0.684 57.428 58.100 0.020 0.000 1.044 218 Y CB 2.189 40.660 38.460 0.018 0.000 1.230 218 Y HN 0.617 nan 8.280 nan 0.000 0.455 219 A N 1.155 124.088 122.820 0.189 0.000 2.566 219 A HA 0.895 5.223 4.320 0.013 0.000 0.292 219 A C 0.124 177.789 177.584 0.135 0.000 1.112 219 A CA -0.248 51.874 52.037 0.141 0.000 0.707 219 A CB 1.106 20.186 19.000 0.133 0.000 1.302 219 A HN 1.566 nan 8.150 nan 0.000 0.409 220 G N -0.262 108.601 108.800 0.105 0.000 2.553 220 G HA2 0.065 4.033 3.960 0.013 0.000 0.242 220 G HA3 0.065 4.033 3.960 0.013 0.000 0.242 220 G C 0.002 174.964 174.900 0.103 0.000 1.277 220 G CA 0.453 45.604 45.100 0.086 0.000 0.910 220 G HN 2.114 nan 8.290 nan 0.000 0.576 221 H N 1.782 120.826 119.070 -0.044 0.000 2.757 221 H HA 0.374 4.937 4.556 0.012 0.000 0.370 221 H C 1.847 177.180 175.328 0.009 0.000 1.172 221 H CA 0.610 56.623 56.048 -0.057 0.000 1.426 221 H CB 0.649 30.315 29.762 -0.160 0.000 1.438 221 H HN 0.674 nan 8.280 nan 0.000 0.612 222 N N 1.015 119.368 118.700 -0.578 0.000 2.268 222 N HA 0.018 4.766 4.740 0.013 0.000 0.204 222 N C -0.734 174.627 175.510 -0.248 0.000 1.124 222 N CA -0.152 52.713 53.050 -0.308 0.000 0.838 222 N CB 0.372 38.707 38.487 -0.253 0.000 0.994 222 N HN 0.230 nan 8.380 nan 0.000 0.489 223 S N -1.034 114.442 115.700 -0.374 0.000 2.541 223 S HA 0.452 4.930 4.470 0.013 0.000 0.271 223 S C 0.401 174.980 174.600 -0.035 0.000 1.133 223 S CA -0.315 57.803 58.200 -0.137 0.000 0.876 223 S CB 1.228 64.372 63.200 -0.093 0.000 1.105 223 S HN 0.297 nan 8.310 nan 0.000 0.470 224 T N -0.075 114.408 114.554 -0.118 0.000 2.990 224 T HA 0.233 4.591 4.350 0.013 0.000 0.249 224 T C -0.042 174.622 174.700 -0.061 0.000 1.039 224 T CA -0.144 61.927 62.100 -0.048 0.000 1.036 224 T CB -0.063 68.695 68.868 -0.184 0.000 0.994 224 T HN 0.530 nan 8.240 nan 0.000 0.489 225 W N 2.484 123.597 121.300 -0.313 0.000 2.393 225 W HA 0.631 5.298 4.660 0.013 0.000 0.315 225 W C -1.968 174.395 176.519 -0.260 0.000 1.009 225 W CA -1.117 55.938 57.345 -0.484 0.000 1.313 225 W CB 1.397 30.467 29.460 -0.649 0.000 1.269 225 W HN -0.048 nan 8.180 nan 0.000 0.420 226 D N 7.708 127.664 120.400 -0.740 0.000 2.375 226 D HA 0.333 4.981 4.640 0.013 0.000 0.259 226 D C -1.863 174.084 176.300 -0.589 0.000 1.235 226 D CA -2.284 51.431 54.000 -0.474 0.000 0.924 226 D CB 2.003 42.793 40.800 -0.016 0.000 1.143 226 D HN 0.066 nan 8.370 nan 0.000 0.529 227 P HA -0.113 nan 4.420 nan 0.000 0.223 227 P C 0.993 178.164 177.300 -0.216 0.000 1.144 227 P CA 1.083 63.905 63.100 -0.463 0.000 0.783 227 P CB 0.341 31.800 31.700 -0.403 0.000 0.771 228 Q N -1.265 118.442 119.800 -0.156 0.000 2.269 228 Q HA -0.009 4.339 4.340 0.013 0.000 0.201 228 Q C 1.744 177.721 176.000 -0.037 0.000 0.946 228 Q CA 1.619 57.384 55.803 -0.064 0.000 0.877 228 Q CB -0.049 28.676 28.738 -0.022 0.000 0.963 228 Q HN 0.340 nan 8.270 nan 0.000 0.472 229 S N -1.324 114.355 115.700 -0.036 0.000 2.679 229 S HA 0.085 4.563 4.470 0.013 0.000 0.258 229 S C 0.192 174.808 174.600 0.027 0.000 1.068 229 S CA -0.614 57.589 58.200 0.005 0.000 1.115 229 S CB 0.280 63.489 63.200 0.013 0.000 1.078 229 S HN 0.092 nan 8.310 nan 0.000 0.603 230 N N 2.408 121.060 118.700 -0.081 0.000 2.425 230 N HA 0.237 4.985 4.740 0.013 0.000 0.268 230 N C 1.122 176.573 175.510 -0.098 0.000 0.991 230 N CA 0.621 53.574 53.050 -0.161 0.000 0.931 230 N CB 2.091 40.275 38.487 -0.506 0.000 1.130 230 N HN 0.335 nan 8.380 nan 0.000 0.493 231 S N 4.234 119.940 115.700 0.009 0.000 2.400 231 S HA -0.119 4.359 4.470 0.013 0.000 0.232 231 S C 1.869 176.610 174.600 0.234 0.000 1.025 231 S CA 0.708 58.990 58.200 0.137 0.000 0.993 231 S CB -0.249 63.057 63.200 0.175 0.000 0.808 231 S HN 0.656 nan 8.310 nan 0.000 0.478 232 I N 2.039 122.647 120.570 0.062 0.000 2.235 232 I HA -0.006 4.172 4.170 0.013 0.000 0.241 232 I C 3.136 179.208 176.117 -0.074 0.000 1.085 232 I CA 0.941 62.203 61.300 -0.064 0.000 1.378 232 I CB -0.805 37.007 38.000 -0.314 0.000 1.076 232 I HN 0.407 nan 8.210 nan 0.000 0.415 233 A N 0.945 123.632 122.820 -0.222 0.000 1.940 233 A HA -0.268 4.060 4.320 0.013 0.000 0.219 233 A C 2.403 179.927 177.584 -0.100 0.000 1.176 233 A CA 1.940 53.813 52.037 -0.274 0.000 0.631 233 A CB -0.560 17.889 19.000 -0.919 0.000 0.814 233 A HN 0.349 nan 8.150 nan 0.000 0.446 234 K N -1.880 118.475 120.400 -0.075 0.000 2.057 234 K HA -0.192 4.136 4.320 0.013 0.000 0.206 234 K C 1.933 178.593 176.600 0.100 0.000 1.050 234 K CA 1.652 57.939 56.287 0.001 0.000 0.935 234 K CB -0.368 32.142 32.500 0.015 0.000 0.715 234 K HN 0.525 nan 8.250 nan 0.000 0.439 235 Y N 1.849 122.202 120.300 0.089 0.000 2.165 235 Y HA -0.233 4.324 4.550 0.013 0.000 0.286 235 Y C 1.800 177.745 175.900 0.074 0.000 1.155 235 Y CA 1.949 60.119 58.100 0.117 0.000 1.164 235 Y CB -0.045 38.616 38.460 0.336 0.000 0.978 235 Y HN 0.226 nan 8.280 nan 0.000 0.513 236 N N -1.319 117.532 118.700 0.253 0.000 2.300 236 N HA -0.091 4.657 4.740 0.013 0.000 0.179 236 N C -0.756 174.582 175.510 -0.287 0.000 1.016 236 N CA 1.136 54.216 53.050 0.050 0.000 0.876 236 N CB -0.023 38.581 38.487 0.195 0.000 0.979 236 N HN 0.346 nan 8.380 nan 0.000 0.432 237 Y N -1.854 118.494 120.300 0.080 0.000 2.544 237 Y HA 0.324 4.882 4.550 0.014 0.000 0.347 237 Y C -1.620 174.277 175.900 -0.005 0.000 1.089 237 Y CA -1.273 56.875 58.100 0.080 0.000 1.230 237 Y CB 1.541 40.145 38.460 0.239 0.000 1.101 237 Y HN -0.116 nan 8.280 nan 0.000 0.641 238 P HA -0.228 nan 4.420 nan 0.000 0.218 238 P C 0.731 178.038 177.300 0.011 0.000 1.146 238 P CA 3.026 66.130 63.100 0.007 0.000 0.813 238 P CB 0.171 31.848 31.700 -0.039 0.000 0.778 239 N N -6.005 112.716 118.700 0.036 0.000 2.458 239 N HA -0.073 4.675 4.740 0.013 0.000 0.210 239 N C 0.804 176.384 175.510 0.117 0.000 1.660 239 N CA 0.661 53.763 53.050 0.087 0.000 3.302 239 N CB -1.263 37.300 38.487 0.127 0.000 1.506 239 N HN 0.384 nan 8.380 nan 0.000 1.132 240 G N 0.883 109.762 108.800 0.132 0.000 2.451 240 G HA2 0.529 4.497 3.960 0.013 0.000 0.303 240 G HA3 0.529 4.497 3.960 0.013 0.000 0.303 240 G C -0.847 174.088 174.900 0.059 0.000 1.166 240 G CA -0.251 44.940 45.100 0.150 0.000 0.884 240 G HN 0.568 nan 8.290 nan 0.000 0.514 241 K N 1.101 121.564 120.400 0.105 0.000 2.205 241 K HA 0.505 4.833 4.320 0.013 0.000 0.279 241 K C -2.767 173.886 176.600 0.087 0.000 1.027 241 K CA -1.410 54.916 56.287 0.065 0.000 0.932 241 K CB 1.464 34.002 32.500 0.063 0.000 1.032 241 K HN 0.109 nan 8.250 nan 0.000 0.466 242 P HA 0.053 nan 4.420 nan 0.000 0.269 242 P C -1.069 176.290 177.300 0.099 0.000 1.209 242 P CA -0.105 63.003 63.100 0.013 0.000 0.776 242 P CB 0.632 32.319 31.700 -0.022 0.000 0.876 243 E N 0.144 120.444 120.200 0.165 0.000 2.416 243 E HA 0.322 4.680 4.350 0.013 0.000 0.273 243 E C -1.043 175.634 176.600 0.128 0.000 0.935 243 E CA -0.649 55.842 56.400 0.151 0.000 0.784 243 E CB 1.603 31.404 29.700 0.169 0.000 1.301 243 E HN 0.491 nan 8.360 nan 0.000 0.454 244 H N 2.404 121.481 119.070 0.011 0.000 2.792 244 H HA 0.310 4.873 4.556 0.012 0.000 0.298 244 H C -0.450 174.837 175.328 -0.069 0.000 1.042 244 H CA -0.131 55.874 56.048 -0.071 0.000 1.300 244 H CB 0.210 29.889 29.762 -0.138 0.000 1.431 244 H HN 0.479 nan 8.280 nan 0.000 0.496 245 L N 2.920 124.145 121.223 0.004 0.000 2.781 245 L HA 0.260 4.608 4.340 0.013 0.000 0.245 245 L C -0.257 176.631 176.870 0.030 0.000 1.118 245 L CA 0.075 54.997 54.840 0.137 0.000 0.918 245 L CB 0.617 42.788 42.059 0.186 0.000 1.246 245 L HN 0.362 nan 8.230 nan 0.000 0.526 246 D N -0.526 119.725 120.400 -0.250 0.000 2.217 246 D HA 0.546 5.194 4.640 0.013 0.000 0.243 246 D C -1.190 174.884 176.300 -0.377 0.000 1.054 246 D CA -0.002 53.905 54.000 -0.155 0.000 0.838 246 D CB 1.339 42.104 40.800 -0.058 0.000 1.162 246 D HN -0.122 nan 8.370 nan 0.000 0.472 247 Y N 0.435 120.738 120.300 0.006 0.000 2.588 247 Y HA 0.560 5.117 4.550 0.012 0.000 0.343 247 Y C -0.609 175.106 175.900 -0.308 0.000 1.065 247 Y CA -1.184 56.785 58.100 -0.219 0.000 1.038 247 Y CB 1.615 39.732 38.460 -0.571 0.000 1.297 247 Y HN 0.159 nan 8.280 nan 0.000 0.467 248 I N 2.684 123.109 120.570 -0.242 0.000 2.439 248 I HA 0.367 4.545 4.170 0.013 0.000 0.283 248 I C -1.312 174.664 176.117 -0.234 0.000 1.023 248 I CA -0.276 60.929 61.300 -0.158 0.000 1.100 248 I CB 0.818 38.788 38.000 -0.049 0.000 1.238 248 I HN 0.354 nan 8.210 nan 0.000 0.445 249 F N 2.871 122.899 119.950 0.131 0.000 2.585 249 F HA 0.698 5.233 4.527 0.012 0.000 0.350 249 F C 0.809 176.636 175.800 0.044 0.000 1.074 249 F CA -0.683 57.352 58.000 0.057 0.000 1.032 249 F CB 1.695 40.691 39.000 -0.006 0.000 1.330 249 F HN 0.330 nan 8.300 nan 0.000 0.495 250 T N -2.809 111.860 114.554 0.193 0.000 2.916 250 T HA 0.302 4.660 4.350 0.013 0.000 0.292 250 T C -0.965 173.737 174.700 0.003 0.000 1.055 250 T CA -1.015 61.082 62.100 -0.006 0.000 1.009 250 T CB 1.823 70.571 68.868 -0.200 0.000 1.118 250 T HN 0.584 nan 8.240 nan 0.000 0.497 251 D N 0.986 121.374 120.400 -0.019 0.000 2.425 251 D HA 0.037 4.685 4.640 0.013 0.000 0.247 251 D C 1.139 177.454 176.300 0.026 0.000 1.147 251 D CA -0.275 53.732 54.000 0.012 0.000 0.879 251 D CB 1.060 41.887 40.800 0.045 0.000 1.179 251 D HN 0.789 nan 8.370 nan 0.000 0.456 252 K N 2.672 123.065 120.400 -0.013 0.000 2.432 252 K HA -0.054 4.274 4.320 0.013 0.000 0.196 252 K C 0.162 176.739 176.600 -0.037 0.000 1.038 252 K CA 0.649 56.915 56.287 -0.035 0.000 0.986 252 K CB 0.429 32.890 32.500 -0.066 0.000 0.782 252 K HN 0.211 nan 8.250 nan 0.000 0.485 253 D N 0.274 120.658 120.400 -0.026 0.000 2.349 253 D HA 0.088 4.736 4.640 0.013 0.000 0.214 253 D C -0.228 175.896 176.300 -0.294 0.000 1.063 253 D CA 0.239 54.159 54.000 -0.133 0.000 0.847 253 D CB 0.191 40.898 40.800 -0.155 0.000 0.933 253 D HN 0.312 nan 8.370 nan 0.000 0.513 254 H N -0.059 118.969 119.070 -0.071 0.000 2.754 254 H HA 0.282 4.846 4.556 0.013 0.000 0.352 254 H C 0.065 175.351 175.328 -0.069 0.000 1.213 254 H CA -0.883 55.123 56.048 -0.070 0.000 1.244 254 H CB 1.199 30.913 29.762 -0.081 0.000 1.843 254 H HN -0.279 nan 8.280 nan 0.000 0.587 255 K N 1.653 122.098 120.400 0.075 0.000 2.484 255 K HA -0.043 4.285 4.320 0.013 0.000 0.280 255 K C -0.614 175.971 176.600 -0.025 0.000 1.013 255 K CA -0.208 56.086 56.287 0.012 0.000 1.029 255 K CB 0.395 32.907 32.500 0.020 0.000 0.902 255 K HN 0.387 nan 8.250 nan 0.000 0.481 256 Q N 4.657 124.440 119.800 -0.029 0.000 2.243 256 Q HA 0.303 4.651 4.340 0.013 0.000 0.252 256 Q C -2.099 173.881 176.000 -0.033 0.000 0.909 256 Q CA -2.124 53.653 55.803 -0.044 0.000 0.922 256 Q CB 1.137 29.859 28.738 -0.025 0.000 1.215 256 Q HN 0.615 nan 8.270 nan 0.000 0.427 257 P HA 0.100 nan 4.420 nan 0.000 0.272 257 P C 0.563 177.877 177.300 0.025 0.000 1.240 257 P CA -0.301 62.807 63.100 0.014 0.000 0.791 257 P CB 1.195 32.933 31.700 0.064 0.000 0.978 258 K N 0.067 120.491 120.400 0.041 0.000 1.986 258 K HA -0.220 4.108 4.320 0.013 0.000 0.230 258 K C 0.814 177.433 176.600 0.031 0.000 1.048 258 K CA 1.875 58.184 56.287 0.037 0.000 1.008 258 K CB -0.206 32.323 32.500 0.048 0.000 0.737 258 K HN 0.511 nan 8.250 nan 0.000 0.447 259 Q N 0.476 120.299 119.800 0.039 0.000 2.650 259 Q HA 0.208 4.556 4.340 0.013 0.000 0.239 259 Q C -1.891 174.119 176.000 0.018 0.000 0.893 259 Q CA -0.336 55.483 55.803 0.027 0.000 0.755 259 Q CB 1.032 29.790 28.738 0.034 0.000 1.349 259 Q HN 0.126 nan 8.270 nan 0.000 0.461 260 L N 3.708 124.932 121.223 0.002 0.000 2.410 260 L HA 0.442 4.790 4.340 0.013 0.000 0.273 260 L C -1.220 175.574 176.870 -0.127 0.000 1.152 260 L CA 0.324 55.147 54.840 -0.028 0.000 0.855 260 L CB 1.175 43.242 42.059 0.012 0.000 1.129 260 L HN 0.421 nan 8.230 nan 0.000 0.463 261 V N 4.698 124.455 119.914 -0.261 0.000 2.628 261 V HA 0.519 4.647 4.120 0.013 0.000 0.306 261 V C -0.524 175.278 176.094 -0.486 0.000 1.045 261 V CA -0.850 61.211 62.300 -0.397 0.000 0.905 261 V CB 2.013 33.522 31.823 -0.524 0.000 0.997 261 V HN 0.770 nan 8.190 nan 0.000 0.436 262 N N 2.845 121.301 118.700 -0.407 0.000 2.446 262 N HA 0.358 5.106 4.740 0.013 0.000 0.265 262 N C -0.756 174.681 175.510 -0.123 0.000 0.975 262 N CA -0.420 52.465 53.050 -0.275 0.000 0.928 262 N CB 1.894 40.255 38.487 -0.209 0.000 1.160 262 N HN 0.815 nan 8.380 nan 0.000 0.495 263 E N 2.338 122.483 120.200 -0.093 0.000 2.129 263 E HA 0.299 4.657 4.350 0.013 0.000 0.268 263 E C -0.936 175.687 176.600 0.039 0.000 0.900 263 E CA -0.689 55.736 56.400 0.042 0.000 0.755 263 E CB 0.967 30.762 29.700 0.160 0.000 1.117 263 E HN 0.181 nan 8.360 nan 0.000 0.410 264 V N 4.989 124.935 119.914 0.053 0.000 2.470 264 V HA 0.092 4.220 4.120 0.013 0.000 0.276 264 V C 0.121 176.182 176.094 -0.054 0.000 1.040 264 V CA -0.404 61.889 62.300 -0.012 0.000 1.008 264 V CB 1.057 32.874 31.823 -0.010 0.000 0.990 264 V HN 0.478 nan 8.190 nan 0.000 0.477 265 V N 5.011 124.853 119.914 -0.121 0.000 2.394 265 V HA 0.331 4.459 4.120 0.013 0.000 0.282 265 V C 0.935 176.848 176.094 -0.302 0.000 1.031 265 V CA 0.036 62.236 62.300 -0.165 0.000 0.881 265 V CB 1.695 33.426 31.823 -0.153 0.000 0.982 265 V HN 1.035 nan 8.190 nan 0.000 0.451 266 T N 0.032 114.374 114.554 -0.354 0.000 3.248 266 T HA 0.234 4.592 4.350 0.013 0.000 0.271 266 T C 0.314 174.899 174.700 -0.191 0.000 1.005 266 T CA -0.354 61.387 62.100 -0.597 0.000 0.902 266 T CB -0.122 68.247 68.868 -0.832 0.000 1.102 266 T HN 0.678 nan 8.240 nan 0.000 0.548 267 E N 1.814 122.013 120.200 -0.001 0.000 2.481 267 E HA 0.065 4.423 4.350 0.013 0.000 0.263 267 E C -0.608 176.142 176.600 0.249 0.000 0.992 267 E CA 0.325 56.834 56.400 0.181 0.000 0.938 267 E CB 0.465 30.377 29.700 0.354 0.000 0.933 267 E HN 0.414 nan 8.360 nan 0.000 0.453 268 K N 5.037 125.504 120.400 0.112 0.000 2.324 268 K HA 0.417 4.745 4.320 0.013 0.000 0.253 268 K C -2.318 174.175 176.600 -0.177 0.000 0.932 268 K CA -1.930 54.301 56.287 -0.094 0.000 0.799 268 K CB 1.877 34.356 32.500 -0.034 0.000 1.154 268 K HN 0.460 nan 8.250 nan 0.000 0.425 269 P HA 0.073 nan 4.420 nan 0.000 0.274 269 P C -0.794 176.491 177.300 -0.026 0.000 1.256 269 P CA -0.431 62.535 63.100 -0.224 0.000 0.795 269 P CB 0.631 32.135 31.700 -0.326 0.000 1.038 270 K N 0.956 121.391 120.400 0.059 0.000 2.469 270 K HA 0.095 4.423 4.320 0.013 0.000 0.274 270 K C -1.967 174.697 176.600 0.106 0.000 0.983 270 K CA -0.851 55.479 56.287 0.073 0.000 0.974 270 K CB -0.708 31.845 32.500 0.089 0.000 0.913 270 K HN 0.373 nan 8.250 nan 0.000 0.493 271 P HA -0.049 nan 4.420 nan 0.000 0.267 271 P C -0.951 176.437 177.300 0.146 0.000 1.200 271 P CA 0.200 63.323 63.100 0.039 0.000 0.772 271 P CB 0.319 31.991 31.700 -0.045 0.000 0.855 272 W N 1.955 123.285 121.300 0.050 0.000 2.844 272 W HA 0.537 5.204 4.660 0.012 0.000 0.340 272 W C -1.063 175.494 176.519 0.063 0.000 1.093 272 W CA -0.922 56.469 57.345 0.076 0.000 1.212 272 W CB 1.334 30.859 29.460 0.110 0.000 1.422 272 W HN 0.323 nan 8.180 nan 0.000 0.515 273 D N 0.655 121.218 120.400 0.271 0.000 2.414 273 D HA 0.625 5.273 4.640 0.013 0.000 0.241 273 D C -1.404 174.989 176.300 0.156 0.000 1.008 273 D CA -0.946 53.024 54.000 -0.051 0.000 1.001 273 D CB 2.309 42.977 40.800 -0.220 0.000 1.277 273 D HN 0.307 nan 8.370 nan 0.000 0.538 274 V N 0.281 120.122 119.914 -0.122 0.000 2.777 274 V HA 0.348 4.476 4.120 0.013 0.000 0.306 274 V C -1.883 174.137 176.094 -0.123 0.000 1.112 274 V CA -0.734 61.598 62.300 0.054 0.000 0.917 274 V CB 1.428 33.379 31.823 0.214 0.000 1.018 274 V HN 0.542 nan 8.190 nan 0.000 0.426 275 Y N 5.749 126.118 120.300 0.114 0.000 2.535 275 Y HA 0.694 5.252 4.550 0.014 0.000 0.349 275 Y C 0.883 176.721 175.900 -0.102 0.000 0.992 275 Y CA 0.587 58.740 58.100 0.089 0.000 1.248 275 Y CB 1.171 39.708 38.460 0.128 0.000 1.124 275 Y HN 0.878 nan 8.280 nan 0.000 0.520 276 A N 2.268 124.934 122.820 -0.255 0.000 2.249 276 A HA 0.638 4.966 4.320 0.013 0.000 0.281 276 A C 1.574 179.023 177.584 -0.225 0.000 1.127 276 A CA 0.094 51.879 52.037 -0.420 0.000 0.833 276 A CB -0.060 18.271 19.000 -1.115 0.000 1.140 276 A HN 0.830 nan 8.150 nan 0.000 0.502 277 A N -0.490 122.228 122.820 -0.169 0.000 1.859 277 A HA 0.055 4.383 4.320 0.013 0.000 0.218 277 A C 2.054 179.629 177.584 -0.015 0.000 1.209 277 A CA 3.015 55.019 52.037 -0.056 0.000 0.639 277 A CB -1.106 17.881 19.000 -0.022 0.000 0.835 277 A HN 1.856 nan 8.150 nan 0.000 0.450 278 A N -2.610 120.213 122.820 0.006 0.000 2.390 278 A HA 0.530 4.858 4.320 0.013 0.000 0.232 278 A C 0.289 178.013 177.584 0.233 0.000 1.233 278 A CA 0.504 52.616 52.037 0.124 0.000 0.907 278 A CB -0.127 18.973 19.000 0.166 0.000 0.967 278 A HN 1.160 nan 8.150 nan 0.000 0.512 279 Y N -4.719 115.660 120.300 0.131 0.000 2.656 279 Y HA 0.640 5.198 4.550 0.013 0.000 0.334 279 Y C -1.373 174.641 175.900 0.190 0.000 1.179 279 Y CA -2.100 56.095 58.100 0.158 0.000 1.050 279 Y CB 0.593 39.138 38.460 0.142 0.000 1.308 279 Y HN 0.070 nan 8.280 nan 0.000 0.456 280 Y N 2.337 122.768 120.300 0.219 0.000 2.409 280 Y HA 0.723 5.281 4.550 0.014 0.000 0.343 280 Y C -2.044 173.936 175.900 0.133 0.000 0.973 280 Y CA -1.547 56.521 58.100 -0.053 0.000 1.064 280 Y CB 1.529 39.802 38.460 -0.312 0.000 1.207 280 Y HN 0.810 nan 8.280 nan 0.000 0.452 281 Y N 3.742 123.594 120.300 -0.747 0.000 2.562 281 Y HA 0.690 5.248 4.550 0.013 0.000 0.345 281 Y C -1.581 173.735 175.900 -0.973 0.000 1.045 281 Y CA -0.993 56.699 58.100 -0.680 0.000 1.028 281 Y CB 2.128 40.331 38.460 -0.429 0.000 1.297 281 Y HN 0.448 nan 8.280 nan 0.000 0.463 282 V N 4.659 123.932 119.914 -1.069 0.000 2.487 282 V HA 0.481 4.609 4.120 0.013 0.000 0.298 282 V C -1.300 174.196 176.094 -0.996 0.000 1.028 282 V CA -0.925 60.860 62.300 -0.859 0.000 0.860 282 V CB 1.235 32.704 31.823 -0.590 0.000 0.991 282 V HN 0.650 nan 8.190 nan 0.000 0.427 283 Y N 2.634 122.458 120.300 -0.794 0.000 2.633 283 Y HA 0.574 5.132 4.550 0.013 0.000 0.339 283 Y C 0.639 176.184 175.900 -0.591 0.000 1.045 283 Y CA -1.121 56.566 58.100 -0.689 0.000 1.098 283 Y CB 1.798 39.773 38.460 -0.808 0.000 1.296 283 Y HN 0.660 nan 8.280 nan 0.000 0.494 284 N N -0.517 118.137 118.700 -0.076 0.000 2.598 284 N HA 0.145 4.893 4.740 0.013 0.000 0.295 284 N C -1.619 173.926 175.510 0.058 0.000 1.729 284 N CA -0.230 52.822 53.050 0.004 0.000 0.877 284 N CB 0.291 38.759 38.487 -0.032 0.000 1.405 284 N HN 0.602 nan 8.380 nan 0.000 0.491 285 D N -0.265 120.257 120.400 0.203 0.000 2.490 285 D HA 0.296 4.944 4.640 0.013 0.000 0.232 285 D C 0.267 176.697 176.300 0.218 0.000 1.053 285 D CA -0.502 53.573 54.000 0.124 0.000 0.914 285 D CB 1.414 42.278 40.800 0.107 0.000 1.431 285 D HN -0.115 nan 8.370 nan 0.000 0.483 286 F N 0.446 120.577 119.950 0.301 0.000 2.407 286 F HA 0.014 4.548 4.527 0.012 0.000 0.299 286 F C 1.485 177.370 175.800 0.141 0.000 1.097 286 F CA 0.478 58.624 58.000 0.243 0.000 1.422 286 F CB 0.272 39.495 39.000 0.372 0.000 1.067 286 F HN 0.107 nan 8.300 nan 0.000 0.539 287 S N -1.046 114.835 115.700 0.303 0.000 2.615 287 S HA 0.163 4.641 4.470 0.013 0.000 0.268 287 S C -0.189 174.388 174.600 -0.038 0.000 1.146 287 S CA -0.412 57.861 58.200 0.122 0.000 0.818 287 S CB 0.627 63.847 63.200 0.034 0.000 1.111 287 S HN 0.190 nan 8.310 nan 0.000 0.465 288 D N 0.554 120.796 120.400 -0.262 0.000 2.347 288 D HA 0.054 4.702 4.640 0.013 0.000 0.215 288 D C 0.279 176.465 176.300 -0.191 0.000 0.976 288 D CA 0.916 54.709 54.000 -0.345 0.000 0.884 288 D CB -0.387 40.090 40.800 -0.540 0.000 0.915 288 D HN 0.498 nan 8.370 nan 0.000 0.526 289 H N -0.980 118.027 119.070 -0.106 0.000 2.479 289 H HA 0.363 4.927 4.556 0.013 0.000 0.335 289 H C -0.738 174.596 175.328 0.009 0.000 1.142 289 H CA -0.589 55.442 56.048 -0.028 0.000 1.234 289 H CB 0.729 30.534 29.762 0.072 0.000 1.503 289 H HN -0.149 nan 8.280 nan 0.000 0.510 290 Y N 2.633 123.019 120.300 0.144 0.000 2.301 290 Y HA 0.206 4.765 4.550 0.016 0.000 0.325 290 Y C -1.873 173.910 175.900 -0.195 0.000 1.203 290 Y CA -2.607 55.475 58.100 -0.031 0.000 1.255 290 Y CB 0.310 38.725 38.460 -0.075 0.000 1.232 290 Y HN 0.535 nan 8.280 nan 0.000 0.501 291 P HA 0.284 nan 4.420 nan 0.000 0.276 291 P C -0.783 176.355 177.300 -0.270 0.000 1.252 291 P CA -0.277 62.440 63.100 -0.638 0.000 0.802 291 P CB 1.279 32.211 31.700 -1.281 0.000 1.035 292 I N -2.392 118.080 120.570 -0.164 0.000 2.474 292 I HA 0.559 4.737 4.170 0.013 0.000 0.294 292 I C -0.385 175.697 176.117 -0.059 0.000 1.005 292 I CA -1.080 60.162 61.300 -0.097 0.000 1.113 292 I CB 2.276 40.227 38.000 -0.083 0.000 1.289 292 I HN 0.012 nan 8.210 nan 0.000 0.436 293 K N 4.608 125.001 120.400 -0.011 0.000 2.159 293 K HA 0.781 5.109 4.320 0.013 0.000 0.266 293 K C -0.735 175.846 176.600 -0.032 0.000 0.975 293 K CA -0.750 55.572 56.287 0.059 0.000 0.865 293 K CB 2.197 34.825 32.500 0.213 0.000 1.087 293 K HN 0.875 nan 8.250 nan 0.000 0.446 294 A N 3.158 125.950 122.820 -0.047 0.000 2.365 294 A HA 0.770 5.098 4.320 0.013 0.000 0.318 294 A C -1.455 176.093 177.584 -0.059 0.000 1.091 294 A CA -0.652 51.269 52.037 -0.193 0.000 0.763 294 A CB 0.638 19.558 19.000 -0.134 0.000 1.248 294 A HN 0.767 nan 8.150 nan 0.000 0.442 295 Y N -1.588 118.716 120.300 0.008 0.000 2.713 295 Y HA 0.697 5.252 4.550 0.009 0.000 0.335 295 Y C -0.379 175.547 175.900 0.042 0.000 1.222 295 Y CA -1.102 57.011 58.100 0.022 0.000 1.061 295 Y CB 0.645 39.114 38.460 0.013 0.000 1.314 295 Y HN 0.404 nan 8.280 nan 0.000 0.453 296 S N 1.494 117.355 115.700 0.268 0.000 2.480 296 S HA 0.562 5.040 4.470 0.013 0.000 0.286 296 S C -0.638 174.100 174.600 0.229 0.000 1.180 296 S CA -0.872 57.438 58.200 0.183 0.000 1.075 296 S CB 1.118 64.400 63.200 0.137 0.000 0.996 296 S HN 0.517 nan 8.310 nan 0.000 0.487 297 K N 0.000 120.507 120.400 0.178 0.000 2.780 297 K HA 0.000 4.328 4.320 0.013 0.000 0.191 297 K CA 0.000 56.382 56.287 0.158 0.000 0.838 297 K CB 0.000 32.616 32.500 0.194 0.000 1.064 297 K HN 0.000 nan 8.250 nan 0.000 0.543