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 1ild_1_A DATA FIRST_RESID 13 DATA SEQUENCE AVRGSIIANM LQEHDNPFTL YPYDTNYLIY TQTSDLNKEA IASYDWAENA DATA SEQUENCE RKDEVKFQLS LAFPLWRGIL GPNSVLGASY TQKSWWQLSN SEESSPFRET DATA SEQUENCE NYEPQLFLGF ATDYRFAGWT LRDVEMGYNH DSNGRSDPTS RSWARLYTRL DATA SEQUENCE MAENGNWLVE VKPWYVVGNT DDNPDITKYM GYYQLKIGYH LGDAVLSAKG DATA SEQUENCE QYNWNTGYGG AELGLSYPIT KHVRLYTQVY SGYGESLIDY NFNQTRVGVG DATA SEQUENCE VMLNDLF 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.632 177.584 0.079 0.000 1.274 13 A CA 0.000 52.073 52.037 0.060 0.000 0.836 13 A CB 0.000 19.034 19.000 0.057 0.000 0.831 14 V N 2.772 122.730 119.914 0.073 0.000 2.501 14 V HA 0.205 4.326 4.120 0.002 0.000 0.225 14 V C 0.403 176.552 176.094 0.092 0.000 1.267 14 V CA 1.843 64.196 62.300 0.088 0.000 1.385 14 V CB -1.716 30.156 31.823 0.081 0.000 1.360 14 V HN 0.501 nan 8.190 nan 0.000 0.489 15 R N 4.018 124.593 120.500 0.126 0.000 2.545 15 R HA 0.541 4.882 4.340 0.002 0.000 0.289 15 R C 0.743 177.206 176.300 0.272 0.000 1.327 15 R CA 0.344 56.540 56.100 0.161 0.000 1.040 15 R CB 0.696 31.067 30.300 0.118 0.000 1.176 15 R HN 0.704 nan 8.270 nan 0.000 0.518 16 G N 1.602 110.537 108.800 0.224 0.000 2.175 16 G HA2 -0.299 3.662 3.960 0.002 0.000 0.244 16 G HA3 -0.299 3.662 3.960 0.002 0.000 0.244 16 G C -0.008 174.960 174.900 0.114 0.000 0.982 16 G CA 0.313 45.534 45.100 0.202 0.000 0.641 16 G HN 0.573 nan 8.290 nan 0.000 0.527 17 S N 0.634 116.408 115.700 0.122 0.000 2.416 17 S HA 0.536 5.007 4.470 0.002 0.000 0.302 17 S C 1.928 176.589 174.600 0.102 0.000 1.120 17 S CA -0.116 58.146 58.200 0.102 0.000 1.067 17 S CB -0.151 63.116 63.200 0.112 0.000 1.057 17 S HN 0.316 nan 8.310 nan 0.000 0.518 18 I N 5.170 125.784 120.570 0.073 0.000 2.113 18 I HA -0.174 3.997 4.170 0.002 0.000 0.238 18 I C 1.942 178.142 176.117 0.138 0.000 1.070 18 I CA 0.950 62.307 61.300 0.095 0.000 1.332 18 I CB -0.232 37.782 38.000 0.022 0.000 1.044 18 I HN 0.605 nan 8.210 nan 0.000 0.402 19 I N 1.273 121.921 120.570 0.130 0.000 2.163 19 I HA -0.285 3.886 4.170 0.002 0.000 0.243 19 I C 2.878 179.060 176.117 0.108 0.000 1.085 19 I CA 1.841 63.223 61.300 0.138 0.000 1.347 19 I CB -1.707 36.380 38.000 0.144 0.000 1.044 19 I HN 0.214 nan 8.210 nan 0.000 0.408 20 A N 0.908 123.794 122.820 0.111 0.000 1.940 20 A HA -0.275 4.046 4.320 0.002 0.000 0.219 20 A C 2.164 179.822 177.584 0.124 0.000 1.176 20 A CA 2.246 54.346 52.037 0.105 0.000 0.631 20 A CB -1.002 18.060 19.000 0.103 0.000 0.814 20 A HN 0.509 nan 8.150 nan 0.000 0.446 21 N N -0.437 118.356 118.700 0.154 0.000 2.084 21 N HA -0.121 4.620 4.740 0.002 0.000 0.190 21 N C 1.735 177.416 175.510 0.284 0.000 1.030 21 N CA 2.050 55.237 53.050 0.228 0.000 0.849 21 N CB -0.357 38.279 38.487 0.247 0.000 1.012 21 N HN 0.498 nan 8.380 nan 0.000 0.423 22 M N -0.219 119.448 119.600 0.111 0.000 2.202 22 M HA -0.129 4.352 4.480 0.002 0.000 0.262 22 M C 1.758 177.937 176.300 -0.203 0.000 1.063 22 M CA 1.057 56.179 55.300 -0.298 0.000 1.097 22 M CB -0.222 32.225 32.600 -0.255 0.000 1.382 22 M HN 0.246 nan 8.290 nan 0.000 0.413 23 L N -0.651 120.567 121.223 -0.009 0.000 2.093 23 L HA -0.120 4.221 4.340 0.002 0.000 0.208 23 L C 1.320 178.239 176.870 0.082 0.000 1.085 23 L CA 0.521 55.373 54.840 0.019 0.000 0.755 23 L CB -0.526 41.559 42.059 0.042 0.000 0.904 23 L HN 0.289 nan 8.230 nan 0.000 0.435 24 Q N 1.757 121.651 119.800 0.156 0.000 2.247 24 Q HA -0.041 4.300 4.340 0.002 0.000 0.288 24 Q C -0.191 175.969 176.000 0.267 0.000 1.079 24 Q CA 0.638 56.564 55.803 0.204 0.000 0.932 24 Q CB 0.706 29.587 28.738 0.238 0.000 1.133 24 Q HN 0.286 nan 8.270 nan 0.000 0.377 25 E N 2.558 122.883 120.200 0.209 0.000 2.331 25 E HA 0.096 4.447 4.350 0.002 0.000 0.272 25 E C -0.800 175.990 176.600 0.316 0.000 1.036 25 E CA -0.213 56.313 56.400 0.210 0.000 0.864 25 E CB 0.673 30.451 29.700 0.130 0.000 1.035 25 E HN 0.502 nan 8.360 nan 0.000 0.408 26 H N 2.726 121.873 119.070 0.129 0.000 2.467 26 H HA 0.048 4.605 4.556 0.002 0.000 0.331 26 H C 0.242 175.591 175.328 0.035 0.000 1.120 26 H CA -0.916 55.149 56.048 0.028 0.000 1.270 26 H CB 1.548 31.273 29.762 -0.062 0.000 1.466 26 H HN 0.645 nan 8.280 nan 0.000 0.504 27 D N 1.204 121.680 120.400 0.127 0.000 2.234 27 D HA -0.131 4.510 4.640 0.002 0.000 0.205 27 D C 0.033 176.379 176.300 0.076 0.000 0.962 27 D CA 0.642 54.690 54.000 0.080 0.000 0.855 27 D CB 0.387 41.214 40.800 0.046 0.000 0.951 27 D HN 0.423 nan 8.370 nan 0.000 0.500 28 N N 0.263 119.013 118.700 0.084 0.000 2.444 28 N HA 0.171 4.912 4.740 0.002 0.000 0.262 28 N C -2.130 173.439 175.510 0.099 0.000 0.974 28 N CA -1.851 51.256 53.050 0.095 0.000 0.933 28 N CB 1.964 40.506 38.487 0.093 0.000 1.137 28 N HN -0.222 nan 8.380 nan 0.000 0.498 29 P HA -0.019 nan 4.420 nan 0.000 0.221 29 P C 0.370 177.562 177.300 -0.180 0.000 1.145 29 P CA 1.056 64.093 63.100 -0.105 0.000 0.795 29 P CB 0.026 31.572 31.700 -0.257 0.000 0.775 30 F N -1.788 118.210 119.950 0.081 0.000 2.797 30 F HA 0.083 4.611 4.527 0.002 0.000 0.302 30 F C 0.845 176.683 175.800 0.063 0.000 1.130 30 F CA 0.491 58.535 58.000 0.073 0.000 1.387 30 F CB -0.797 38.228 39.000 0.042 0.000 1.107 30 F HN -0.306 nan 8.300 nan 0.000 0.577 31 T N 3.103 117.767 114.554 0.182 0.000 2.723 31 T HA 0.384 4.735 4.350 0.002 0.000 0.297 31 T C 0.403 175.189 174.700 0.143 0.000 0.925 31 T CA -0.175 61.984 62.100 0.100 0.000 1.030 31 T CB 0.304 69.146 68.868 -0.043 0.000 0.905 31 T HN -0.066 nan 8.240 nan 0.000 0.502 32 L N 2.697 123.971 121.223 0.084 0.000 2.488 32 L HA 0.522 4.863 4.340 0.002 0.000 0.249 32 L C -0.544 176.323 176.870 -0.004 0.000 1.151 32 L CA -1.031 53.853 54.840 0.074 0.000 0.806 32 L CB 0.498 42.584 42.059 0.046 0.000 1.261 32 L HN 0.528 nan 8.230 nan 0.000 0.484 33 Y N 0.152 120.445 120.300 -0.011 0.000 2.393 33 Y HA 0.383 4.934 4.550 0.002 0.000 0.341 33 Y C -2.149 173.765 175.900 0.024 0.000 0.988 33 Y CA -2.616 55.511 58.100 0.046 0.000 1.078 33 Y CB 1.061 39.515 38.460 -0.011 0.000 1.203 33 Y HN 0.266 nan 8.280 nan 0.000 0.453 34 P HA 0.070 nan 4.420 nan 0.000 0.285 34 P C -0.637 176.802 177.300 0.232 0.000 1.259 34 P CA 0.003 63.206 63.100 0.172 0.000 0.794 34 P CB 1.852 33.628 31.700 0.128 0.000 0.940 35 Y N 2.992 123.339 120.300 0.079 0.000 2.296 35 Y HA 0.169 4.720 4.550 0.002 0.000 0.271 35 Y C 1.097 177.032 175.900 0.059 0.000 1.102 35 Y CA 0.982 59.128 58.100 0.077 0.000 1.147 35 Y CB -0.269 38.241 38.460 0.084 0.000 1.070 35 Y HN 0.261 nan 8.280 nan 0.000 0.495 36 D N -0.372 120.085 120.400 0.095 0.000 2.507 36 D HA 0.148 4.789 4.640 0.002 0.000 0.280 36 D C -0.457 175.874 176.300 0.050 0.000 1.219 36 D CA 0.508 54.506 54.000 -0.003 0.000 1.085 36 D CB 1.070 41.921 40.800 0.085 0.000 1.134 36 D HN 0.307 nan 8.370 nan 0.000 0.583 37 T N -0.723 113.871 114.554 0.066 0.000 2.904 37 T HA 0.360 4.711 4.350 0.002 0.000 0.290 37 T C 0.067 174.821 174.700 0.091 0.000 1.018 37 T CA -0.761 61.388 62.100 0.082 0.000 1.075 37 T CB 0.631 69.552 68.868 0.089 0.000 0.986 37 T HN 0.212 nan 8.240 nan 0.000 0.523 38 N N 2.066 120.814 118.700 0.081 0.000 2.442 38 N HA 0.438 5.179 4.740 0.002 0.000 0.274 38 N C -1.475 174.099 175.510 0.106 0.000 1.002 38 N CA -0.444 52.625 53.050 0.031 0.000 0.910 38 N CB 1.914 40.420 38.487 0.031 0.000 1.244 38 N HN 0.871 nan 8.380 nan 0.000 0.492 39 Y N 0.100 120.416 120.300 0.027 0.000 2.638 39 Y HA 0.651 5.202 4.550 0.002 0.000 0.335 39 Y C -1.752 174.216 175.900 0.113 0.000 1.155 39 Y CA -1.268 56.868 58.100 0.059 0.000 1.046 39 Y CB 1.463 39.960 38.460 0.061 0.000 1.303 39 Y HN 0.312 nan 8.280 nan 0.000 0.460 40 L N 4.904 126.325 121.223 0.330 0.000 2.504 40 L HA 0.680 5.021 4.340 0.002 0.000 0.265 40 L C -1.575 175.412 176.870 0.195 0.000 0.975 40 L CA -0.684 54.290 54.840 0.224 0.000 0.864 40 L CB 0.929 43.019 42.059 0.052 0.000 1.212 40 L HN 0.807 nan 8.230 nan 0.000 0.416 41 I N 0.241 120.936 120.570 0.209 0.000 2.646 41 I HA 0.480 4.651 4.170 0.002 0.000 0.299 41 I C -1.393 174.685 176.117 -0.066 0.000 1.036 41 I CA -0.912 60.448 61.300 0.099 0.000 1.074 41 I CB 1.883 39.973 38.000 0.149 0.000 1.258 41 I HN 0.420 nan 8.210 nan 0.000 0.430 42 Y N 3.029 123.372 120.300 0.072 0.000 2.404 42 Y HA 0.421 4.973 4.550 0.002 0.000 0.344 42 Y C 1.017 176.934 175.900 0.028 0.000 0.995 42 Y CA -0.098 58.019 58.100 0.028 0.000 1.201 42 Y CB 1.268 39.728 38.460 -0.000 0.000 1.151 42 Y HN 0.697 nan 8.280 nan 0.000 0.517 43 T N 0.344 114.991 114.554 0.155 0.000 2.940 43 T HA 0.670 5.021 4.350 0.002 0.000 0.288 43 T C -0.919 173.850 174.700 0.115 0.000 1.045 43 T CA -1.031 61.145 62.100 0.126 0.000 1.018 43 T CB 2.161 71.113 68.868 0.141 0.000 1.151 43 T HN 0.416 nan 8.240 nan 0.000 0.529 44 Q N 0.612 120.472 119.800 0.100 0.000 2.275 44 Q HA 0.494 4.835 4.340 0.002 0.000 0.258 44 Q C -0.829 175.224 176.000 0.088 0.000 0.960 44 Q CA -0.395 55.458 55.803 0.083 0.000 0.801 44 Q CB 1.991 30.763 28.738 0.057 0.000 1.302 44 Q HN 0.947 nan 8.270 nan 0.000 0.433 45 T N 1.097 115.709 114.554 0.097 0.000 2.918 45 T HA 0.436 4.787 4.350 0.002 0.000 0.283 45 T C 1.011 175.752 174.700 0.069 0.000 1.001 45 T CA 0.320 62.476 62.100 0.094 0.000 1.041 45 T CB 0.872 69.808 68.868 0.114 0.000 1.028 45 T HN 0.773 nan 8.240 nan 0.000 0.511 46 S N 2.006 117.736 115.700 0.050 0.000 2.395 46 S HA 0.094 4.565 4.470 0.002 0.000 0.225 46 S C -0.112 174.511 174.600 0.039 0.000 1.027 46 S CA 0.371 58.586 58.200 0.025 0.000 0.965 46 S CB -0.222 62.971 63.200 -0.011 0.000 0.812 46 S HN 0.794 nan 8.310 nan 0.000 0.482 47 D N 0.643 121.085 120.400 0.071 0.000 2.863 47 D HA 0.524 5.165 4.640 0.002 0.000 0.245 47 D C -1.679 174.802 176.300 0.302 0.000 1.211 47 D CA -0.435 53.667 54.000 0.169 0.000 0.888 47 D CB 1.829 42.720 40.800 0.152 0.000 1.483 47 D HN 0.140 nan 8.370 nan 0.000 0.533 48 L N 2.754 124.087 121.223 0.184 0.000 2.259 48 L HA 0.366 4.707 4.340 0.002 0.000 0.288 48 L C -0.339 176.463 176.870 -0.115 0.000 1.051 48 L CA -0.551 54.333 54.840 0.074 0.000 0.824 48 L CB 0.379 42.474 42.059 0.060 0.000 1.206 48 L HN 0.295 nan 8.230 nan 0.000 0.429 49 N N 4.035 122.401 118.700 -0.556 0.000 2.418 49 N HA -0.030 4.711 4.740 0.002 0.000 0.277 49 N C 0.534 175.732 175.510 -0.521 0.000 1.317 49 N CA 0.658 53.041 53.050 -1.111 0.000 0.922 49 N CB 0.483 37.786 38.487 -1.973 0.000 1.194 49 N HN 0.645 nan 8.380 nan 0.000 0.485 50 K N 2.292 122.481 120.400 -0.352 0.000 2.308 50 K HA 0.081 4.402 4.320 0.002 0.000 0.197 50 K C 1.152 177.591 176.600 -0.269 0.000 1.049 50 K CA 0.007 56.138 56.287 -0.260 0.000 0.991 50 K CB 0.340 32.739 32.500 -0.168 0.000 0.836 50 K HN 0.439 nan 8.250 nan 0.000 0.500 51 E N 1.408 121.455 120.200 -0.256 0.000 2.065 51 E HA -0.233 4.118 4.350 0.002 0.000 0.201 51 E C 2.056 178.507 176.600 -0.249 0.000 1.016 51 E CA 1.702 57.973 56.400 -0.215 0.000 0.818 51 E CB -0.191 29.404 29.700 -0.175 0.000 0.749 51 E HN 0.293 nan 8.360 nan 0.000 0.453 52 A N 1.450 124.092 122.820 -0.298 0.000 1.902 52 A HA -0.153 4.168 4.320 0.002 0.000 0.217 52 A C 2.200 179.587 177.584 -0.328 0.000 1.181 52 A CA 1.643 53.513 52.037 -0.278 0.000 0.623 52 A CB -0.691 18.139 19.000 -0.284 0.000 0.818 52 A HN 0.390 nan 8.150 nan 0.000 0.443 53 I N -3.754 116.590 120.570 -0.376 0.000 3.861 53 I HA 0.455 4.626 4.170 0.002 0.000 0.329 53 I C 1.734 177.467 176.117 -0.640 0.000 1.321 53 I CA 0.504 61.463 61.300 -0.568 0.000 1.126 53 I CB -0.125 37.693 38.000 -0.304 0.000 1.018 53 I HN 0.118 nan 8.210 nan 0.000 0.407 54 A N 1.484 124.044 122.820 -0.434 0.000 2.042 54 A HA -0.188 4.133 4.320 0.002 0.000 0.222 54 A C 2.417 179.798 177.584 -0.337 0.000 1.167 54 A CA 2.253 54.088 52.037 -0.336 0.000 0.649 54 A CB -0.753 18.107 19.000 -0.234 0.000 0.809 54 A HN 0.593 nan 8.150 nan 0.000 0.457 55 S N -1.138 114.301 115.700 -0.436 0.000 2.419 55 S HA -0.022 4.449 4.470 0.002 0.000 0.233 55 S C 0.277 174.747 174.600 -0.216 0.000 1.016 55 S CA 0.424 58.431 58.200 -0.323 0.000 0.974 55 S CB -0.390 62.601 63.200 -0.347 0.000 0.786 55 S HN 0.581 nan 8.310 nan 0.000 0.492 56 Y N 2.746 122.898 120.300 -0.246 0.000 2.336 56 Y HA 0.194 4.745 4.550 0.002 0.000 0.331 56 Y C 1.250 176.971 175.900 -0.298 0.000 1.211 56 Y CA -1.793 56.131 58.100 -0.295 0.000 1.346 56 Y CB -0.124 37.964 38.460 -0.621 0.000 1.271 56 Y HN -0.018 nan 8.280 nan 0.000 0.538 57 D N 1.673 122.117 120.400 0.074 0.000 2.120 57 D HA -0.255 4.386 4.640 0.002 0.000 0.191 57 D C 2.019 178.350 176.300 0.052 0.000 0.994 57 D CA 2.166 56.217 54.000 0.086 0.000 0.838 57 D CB -0.502 40.410 40.800 0.188 0.000 0.976 57 D HN 0.821 nan 8.370 nan 0.000 0.447 58 W N 1.608 122.966 121.300 0.097 0.000 2.436 58 W HA 0.005 4.666 4.660 0.002 0.000 0.261 58 W C 1.800 178.368 176.519 0.080 0.000 1.222 58 W CA 0.681 58.071 57.345 0.075 0.000 1.191 58 W CB -1.199 28.299 29.460 0.064 0.000 1.132 58 W HN -0.024 nan 8.180 nan 0.000 0.596 59 A N 1.699 124.201 122.820 -0.529 0.000 1.944 59 A HA -0.339 3.982 4.320 0.002 0.000 0.222 59 A C 2.072 179.539 177.584 -0.195 0.000 1.237 59 A CA 2.726 54.441 52.037 -0.536 0.000 0.668 59 A CB -0.930 17.814 19.000 -0.427 0.000 0.830 59 A HN 0.292 nan 8.150 nan 0.000 0.471 60 E N -0.077 120.071 120.200 -0.086 0.000 2.017 60 E HA -0.175 4.176 4.350 0.002 0.000 0.193 60 E C 1.446 178.069 176.600 0.039 0.000 0.997 60 E CA 1.518 57.904 56.400 -0.023 0.000 0.804 60 E CB -0.658 29.038 29.700 -0.007 0.000 0.757 60 E HN 0.681 nan 8.360 nan 0.000 0.448 61 N N 0.948 119.708 118.700 0.099 0.000 2.627 61 N HA -0.003 4.738 4.740 0.002 0.000 0.196 61 N C -0.280 175.348 175.510 0.196 0.000 1.268 61 N CA 0.434 53.566 53.050 0.136 0.000 0.904 61 N CB -0.243 38.337 38.487 0.154 0.000 1.016 61 N HN 0.100 nan 8.380 nan 0.000 0.448 62 A N 0.805 123.758 122.820 0.222 0.000 2.546 62 A HA 0.131 4.452 4.320 0.002 0.000 0.243 62 A C 0.549 178.240 177.584 0.178 0.000 1.063 62 A CA 0.093 52.315 52.037 0.309 0.000 0.757 62 A CB 0.217 19.352 19.000 0.224 0.000 0.991 62 A HN 0.250 nan 8.150 nan 0.000 0.503 63 R N 1.546 122.145 120.500 0.166 0.000 2.598 63 R HA 0.320 4.661 4.340 0.002 0.000 0.279 63 R C 0.193 176.550 176.300 0.096 0.000 0.984 63 R CA -0.694 55.464 56.100 0.097 0.000 0.999 63 R CB 1.356 31.691 30.300 0.059 0.000 1.114 63 R HN 0.736 nan 8.270 nan 0.000 0.493 64 K N 1.112 121.557 120.400 0.074 0.000 2.505 64 K HA -0.016 4.305 4.320 0.002 0.000 0.192 64 K C -0.312 176.335 176.600 0.079 0.000 1.025 64 K CA 0.429 56.763 56.287 0.079 0.000 1.086 64 K CB 0.079 32.619 32.500 0.066 0.000 0.840 64 K HN 0.541 nan 8.250 nan 0.000 0.514 65 D N 0.982 121.420 120.400 0.065 0.000 2.440 65 D HA 0.184 4.825 4.640 0.002 0.000 0.239 65 D C -0.766 175.562 176.300 0.047 0.000 1.084 65 D CA -0.415 53.621 54.000 0.060 0.000 0.843 65 D CB 1.273 42.095 40.800 0.037 0.000 1.097 65 D HN -0.048 nan 8.370 nan 0.000 0.531 66 E N 0.747 120.993 120.200 0.077 0.000 2.312 66 E HA 0.390 4.741 4.350 0.002 0.000 0.267 66 E C -0.686 175.922 176.600 0.013 0.000 0.894 66 E CA -1.324 55.101 56.400 0.041 0.000 0.773 66 E CB 2.911 32.703 29.700 0.152 0.000 1.241 66 E HN 0.174 nan 8.360 nan 0.000 0.432 67 V N 2.768 122.619 119.914 -0.105 0.000 2.387 67 V HA 0.090 4.211 4.120 0.002 0.000 0.260 67 V C 0.084 176.136 176.094 -0.070 0.000 1.054 67 V CA 0.010 62.214 62.300 -0.160 0.000 0.967 67 V CB 0.240 31.881 31.823 -0.304 0.000 1.036 67 V HN 0.484 nan 8.190 nan 0.000 0.481 68 K N 6.362 126.706 120.400 -0.093 0.000 2.185 68 K HA 0.629 4.950 4.320 0.002 0.000 0.269 68 K C -1.028 175.520 176.600 -0.087 0.000 0.987 68 K CA -0.485 55.637 56.287 -0.275 0.000 0.865 68 K CB 1.103 33.459 32.500 -0.240 0.000 1.090 68 K HN 0.541 nan 8.250 nan 0.000 0.450 69 F N 0.621 120.374 119.950 -0.328 0.000 2.626 69 F HA 0.424 4.952 4.527 0.002 0.000 0.311 69 F C -1.518 173.944 175.800 -0.564 0.000 1.088 69 F CA -1.009 56.778 58.000 -0.356 0.000 0.949 69 F CB 1.538 40.437 39.000 -0.168 0.000 1.322 69 F HN 0.518 nan 8.300 nan 0.000 0.461 70 Q N 2.825 122.361 119.800 -0.440 0.000 2.304 70 Q HA 0.660 5.001 4.340 0.002 0.000 0.270 70 Q C -2.377 173.510 176.000 -0.188 0.000 1.035 70 Q CA -1.023 54.516 55.803 -0.440 0.000 0.781 70 Q CB 2.471 30.730 28.738 -0.798 0.000 1.261 70 Q HN 0.956 nan 8.270 nan 0.000 0.444 71 L N 2.598 123.802 121.223 -0.032 0.000 2.346 71 L HA 0.779 5.120 4.340 0.002 0.000 0.276 71 L C -1.498 175.383 176.870 0.017 0.000 1.006 71 L CA 0.105 54.962 54.840 0.028 0.000 0.817 71 L CB 2.268 44.404 42.059 0.130 0.000 1.272 71 L HN 0.564 nan 8.230 nan 0.000 0.421 72 S N 5.383 121.123 115.700 0.067 0.000 2.706 72 S HA 0.753 5.224 4.470 0.002 0.000 0.270 72 S C -1.444 173.247 174.600 0.152 0.000 1.163 72 S CA -0.496 57.769 58.200 0.110 0.000 1.042 72 S CB 0.280 63.556 63.200 0.125 0.000 1.079 72 S HN 0.613 nan 8.310 nan 0.000 0.474 73 L N 3.219 124.535 121.223 0.155 0.000 2.371 73 L HA 0.966 5.307 4.340 0.002 0.000 0.262 73 L C -0.118 176.689 176.870 -0.105 0.000 1.006 73 L CA -0.895 53.949 54.840 0.008 0.000 0.818 73 L CB 2.133 44.127 42.059 -0.109 0.000 1.354 73 L HN 0.677 nan 8.230 nan 0.000 0.415 74 A N 1.383 124.088 122.820 -0.190 0.000 2.355 74 A HA 0.908 5.229 4.320 0.002 0.000 0.324 74 A C -1.447 175.850 177.584 -0.479 0.000 1.117 74 A CA -0.330 51.618 52.037 -0.148 0.000 0.785 74 A CB 0.874 19.995 19.000 0.201 0.000 1.254 74 A HN 0.471 nan 8.150 nan 0.000 0.453 75 F N 1.320 121.288 119.950 0.030 0.000 2.496 75 F HA 0.433 4.961 4.527 0.001 0.000 0.341 75 F C -2.582 173.121 175.800 -0.161 0.000 1.134 75 F CA -2.380 55.594 58.000 -0.043 0.000 0.968 75 F CB 1.965 40.952 39.000 -0.021 0.000 1.205 75 F HN 0.231 nan 8.300 nan 0.000 0.436 76 P HA 0.197 nan 4.420 nan 0.000 0.270 76 P C 0.521 177.792 177.300 -0.048 0.000 1.242 76 P CA 0.186 63.191 63.100 -0.160 0.000 0.768 76 P CB 0.698 32.224 31.700 -0.291 0.000 0.820 77 L N 1.406 122.608 121.223 -0.033 0.000 2.416 77 L HA 0.242 4.583 4.340 0.002 0.000 0.216 77 L C 0.280 177.227 176.870 0.128 0.000 1.098 77 L CA 0.433 55.286 54.840 0.021 0.000 0.840 77 L CB 0.109 42.172 42.059 0.007 0.000 0.981 77 L HN 0.472 nan 8.230 nan 0.000 0.462 78 W N 1.680 122.907 121.300 -0.121 0.000 2.966 78 W HA 0.254 4.914 4.660 0.001 0.000 0.299 78 W C -0.779 175.676 176.519 -0.107 0.000 1.082 78 W CA -1.436 55.849 57.345 -0.100 0.000 1.165 78 W CB 0.373 29.776 29.460 -0.095 0.000 0.940 78 W HN -0.128 nan 8.180 nan 0.000 0.317 79 R N 1.581 122.239 120.500 0.264 0.000 2.679 79 R HA 0.448 4.789 4.340 0.002 0.000 0.269 79 R C 1.332 177.724 176.300 0.152 0.000 1.076 79 R CA 0.776 56.946 56.100 0.116 0.000 1.160 79 R CB 0.366 30.706 30.300 0.067 0.000 1.054 79 R HN 0.774 nan 8.270 nan 0.000 0.507 80 G N 1.470 110.276 108.800 0.011 0.000 2.186 80 G HA2 -0.333 3.628 3.960 0.002 0.000 0.266 80 G HA3 -0.333 3.628 3.960 0.002 0.000 0.266 80 G C 0.747 175.587 174.900 -0.099 0.000 0.982 80 G CA 0.687 45.785 45.100 -0.003 0.000 0.670 80 G HN 0.749 nan 8.290 nan 0.000 0.533 81 I N -0.689 119.670 120.570 -0.352 0.000 2.185 81 I HA -0.076 4.095 4.170 0.002 0.000 0.246 81 I C 1.411 177.286 176.117 -0.403 0.000 1.088 81 I CA 1.568 62.411 61.300 -0.761 0.000 1.347 81 I CB 0.053 37.309 38.000 -1.239 0.000 1.041 81 I HN 0.277 nan 8.210 nan 0.000 0.415 82 L N 1.154 122.219 121.223 -0.264 0.000 2.999 82 L HA 0.423 4.764 4.340 0.002 0.000 0.263 82 L C 0.131 177.021 176.870 0.033 0.000 1.320 82 L CA -0.089 54.704 54.840 -0.079 0.000 0.913 82 L CB 0.300 42.379 42.059 0.033 0.000 1.296 82 L HN 0.451 nan 8.230 nan 0.000 0.546 83 G N 0.817 109.620 108.800 0.005 0.000 2.710 83 G HA2 -0.158 3.803 3.960 0.002 0.000 0.668 83 G HA3 -0.158 3.803 3.960 0.002 0.000 0.668 83 G C -3.116 171.807 174.900 0.039 0.000 1.320 83 G CA -1.236 43.893 45.100 0.048 0.000 0.860 83 G HN 0.125 nan 8.290 nan 0.000 0.538 84 P HA 0.295 nan 4.420 nan 0.000 0.274 84 P C 0.356 177.691 177.300 0.059 0.000 1.231 84 P CA 0.174 63.302 63.100 0.047 0.000 0.790 84 P CB 0.330 32.059 31.700 0.047 0.000 0.951 85 N N -1.549 117.176 118.700 0.041 0.000 2.741 85 N HA -0.131 4.610 4.740 0.002 0.000 0.250 85 N C -0.427 175.096 175.510 0.023 0.000 1.115 85 N CA 1.258 54.339 53.050 0.051 0.000 0.724 85 N CB -1.639 36.898 38.487 0.083 0.000 1.090 85 N HN 0.602 nan 8.380 nan 0.000 0.558 86 S N -1.548 114.105 115.700 -0.079 0.000 2.566 86 S HA 0.820 5.291 4.470 0.002 0.000 0.298 86 S C -0.352 174.078 174.600 -0.283 0.000 1.083 86 S CA -0.526 57.468 58.200 -0.343 0.000 0.978 86 S CB 3.512 66.458 63.200 -0.423 0.000 1.073 86 S HN 0.283 nan 8.310 nan 0.000 0.491 87 V N 2.924 122.620 119.914 -0.362 0.000 2.969 87 V HA 0.514 4.635 4.120 0.002 0.000 0.304 87 V C -1.662 174.279 176.094 -0.256 0.000 1.192 87 V CA -0.985 61.180 62.300 -0.224 0.000 0.962 87 V CB 1.979 33.735 31.823 -0.111 0.000 1.045 87 V HN 1.054 nan 8.190 nan 0.000 0.428 88 L N 6.838 127.918 121.223 -0.239 0.000 2.270 88 L HA 0.819 5.160 4.340 0.002 0.000 0.286 88 L C 0.176 176.874 176.870 -0.287 0.000 1.059 88 L CA 0.673 55.362 54.840 -0.251 0.000 0.839 88 L CB 0.172 42.102 42.059 -0.215 0.000 1.221 88 L HN 0.903 nan 8.230 nan 0.000 0.431 89 G N 3.471 111.909 108.800 -0.603 0.000 2.788 89 G HA2 0.815 4.776 3.960 0.002 0.000 0.293 89 G HA3 0.815 4.776 3.960 0.002 0.000 0.293 89 G C -1.554 172.703 174.900 -1.072 0.000 1.305 89 G CA -0.295 44.343 45.100 -0.769 0.000 1.005 89 G HN 0.846 nan 8.290 nan 0.000 0.496 90 A N -0.452 122.050 122.820 -0.530 0.000 2.498 90 A HA 0.891 5.212 4.320 0.002 0.000 0.298 90 A C -0.157 177.545 177.584 0.197 0.000 1.075 90 A CA -0.077 51.856 52.037 -0.174 0.000 0.714 90 A CB 1.726 20.727 19.000 0.001 0.000 1.299 90 A HN 1.896 nan 8.150 nan 0.000 0.407 91 S N 0.016 115.874 115.700 0.264 0.000 2.570 91 S HA 0.749 5.220 4.470 0.002 0.000 0.286 91 S C -1.289 173.494 174.600 0.305 0.000 1.099 91 S CA -0.569 57.731 58.200 0.167 0.000 0.913 91 S CB 1.499 64.397 63.200 -0.505 0.000 1.085 91 S HN 1.347 nan 8.310 nan 0.000 0.480 92 Y N 0.822 121.267 120.300 0.241 0.000 2.361 92 Y HA 0.653 5.204 4.550 0.002 0.000 0.337 92 Y C -0.866 175.136 175.900 0.170 0.000 0.965 92 Y CA -0.216 58.022 58.100 0.230 0.000 1.091 92 Y CB 2.077 40.737 38.460 0.333 0.000 1.182 92 Y HN 0.873 nan 8.280 nan 0.000 0.450 93 T N 6.671 120.895 114.554 -0.550 0.000 2.886 93 T HA 0.361 4.712 4.350 0.002 0.000 0.292 93 T C -1.624 172.707 174.700 -0.615 0.000 1.012 93 T CA -0.700 61.148 62.100 -0.420 0.000 0.982 93 T CB 1.412 70.217 68.868 -0.105 0.000 1.018 93 T HN 0.660 nan 8.240 nan 0.000 0.451 94 Q N 2.677 122.228 119.800 -0.415 0.000 2.263 94 Q HA 0.408 4.749 4.340 0.002 0.000 0.266 94 Q C -1.517 174.338 176.000 -0.242 0.000 1.002 94 Q CA -0.753 54.867 55.803 -0.306 0.000 0.790 94 Q CB 1.224 29.877 28.738 -0.142 0.000 1.272 94 Q HN 0.490 nan 8.270 nan 0.000 0.435 95 K N 1.964 122.186 120.400 -0.297 0.000 2.206 95 K HA 0.554 4.875 4.320 0.002 0.000 0.264 95 K C -1.084 175.102 176.600 -0.691 0.000 0.967 95 K CA -0.567 55.419 56.287 -0.501 0.000 0.844 95 K CB 2.059 34.343 32.500 -0.360 0.000 1.099 95 K HN 0.399 nan 8.250 nan 0.000 0.441 96 S N 1.987 117.033 115.700 -1.091 0.000 2.532 96 S HA 0.421 4.892 4.470 0.002 0.000 0.299 96 S C -1.207 172.889 174.600 -0.839 0.000 1.105 96 S CA -0.856 56.833 58.200 -0.852 0.000 1.018 96 S CB 0.854 63.431 63.200 -1.038 0.000 1.021 96 S HN 0.434 nan 8.310 nan 0.000 0.483 97 W N 3.165 124.416 121.300 -0.080 0.000 2.329 97 W HA 0.333 4.994 4.660 0.002 0.000 0.312 97 W C -1.104 175.423 176.519 0.012 0.000 1.054 97 W CA -0.726 56.607 57.345 -0.020 0.000 1.245 97 W CB 1.336 30.801 29.460 0.009 0.000 1.255 97 W HN 0.655 nan 8.180 nan 0.000 0.436 98 W N 5.300 126.447 121.300 -0.255 0.000 2.554 98 W HA 0.290 4.951 4.660 0.002 0.000 0.324 98 W C 0.084 176.365 176.519 -0.396 0.000 1.018 98 W CA -1.320 55.624 57.345 -0.668 0.000 1.243 98 W CB 1.100 29.881 29.460 -1.132 0.000 1.345 98 W HN 0.250 nan 8.180 nan 0.000 0.441 99 Q N 6.599 126.273 119.800 -0.211 0.000 3.047 99 Q HA -0.061 4.280 4.340 0.002 0.000 0.273 99 Q C 1.702 177.420 176.000 -0.471 0.000 1.243 99 Q CA -0.012 55.620 55.803 -0.285 0.000 0.929 99 Q CB -0.019 28.531 28.738 -0.314 0.000 1.721 99 Q HN 0.677 nan 8.270 nan 0.000 0.471 100 L N 1.139 121.845 121.223 -0.863 0.000 1.989 100 L HA -0.226 4.115 4.340 0.002 0.000 0.211 100 L C 2.007 178.594 176.870 -0.472 0.000 1.071 100 L CA 2.649 56.847 54.840 -1.070 0.000 0.749 100 L CB -0.783 40.441 42.059 -1.392 0.000 0.890 100 L HN 0.414 nan 8.230 nan 0.000 0.431 101 S N -0.535 114.980 115.700 -0.308 0.000 2.515 101 S HA -0.122 4.349 4.470 0.002 0.000 0.231 101 S C 1.229 175.755 174.600 -0.123 0.000 0.987 101 S CA 0.177 58.274 58.200 -0.172 0.000 0.936 101 S CB -0.764 62.367 63.200 -0.115 0.000 0.766 101 S HN 0.525 nan 8.310 nan 0.000 0.528 102 N N 2.601 121.220 118.700 -0.135 0.000 3.027 102 N HA 0.123 4.864 4.740 0.002 0.000 0.309 102 N C 0.942 176.413 175.510 -0.066 0.000 1.222 102 N CA 0.285 53.289 53.050 -0.077 0.000 1.187 102 N CB -0.087 38.353 38.487 -0.079 0.000 1.458 102 N HN 0.446 nan 8.380 nan 0.000 0.535 103 S N 1.566 117.237 115.700 -0.049 0.000 2.382 103 S HA -0.089 4.382 4.470 0.002 0.000 0.228 103 S C 1.352 175.949 174.600 -0.005 0.000 1.027 103 S CA 0.914 59.096 58.200 -0.030 0.000 0.991 103 S CB 0.048 63.232 63.200 -0.026 0.000 0.823 103 S HN 0.472 nan 8.310 nan 0.000 0.469 104 E N 0.951 121.156 120.200 0.007 0.000 2.209 104 E HA -0.084 4.267 4.350 0.002 0.000 0.196 104 E C 1.293 177.918 176.600 0.041 0.000 0.993 104 E CA 0.827 57.243 56.400 0.027 0.000 0.819 104 E CB -0.215 29.506 29.700 0.036 0.000 0.745 104 E HN 0.602 nan 8.360 nan 0.000 0.477 105 E N -0.061 120.159 120.200 0.034 0.000 2.501 105 E HA 0.123 4.474 4.350 0.002 0.000 0.200 105 E C -0.320 176.277 176.600 -0.006 0.000 1.016 105 E CA -0.294 56.135 56.400 0.048 0.000 0.921 105 E CB 0.413 30.164 29.700 0.086 0.000 1.034 105 E HN -0.073 nan 8.360 nan 0.000 0.468 106 S N 0.774 116.472 115.700 -0.003 0.000 3.711 106 S HA -0.170 4.301 4.470 0.002 0.000 0.374 106 S C 0.072 174.662 174.600 -0.017 0.000 0.969 106 S CA 0.657 58.858 58.200 0.002 0.000 1.198 106 S CB -1.882 61.330 63.200 0.021 0.000 0.903 106 S HN 0.321 nan 8.310 nan 0.000 0.493 107 S N 0.179 115.850 115.700 -0.048 0.000 3.243 107 S HA -0.168 4.303 4.470 0.002 0.000 0.333 107 S C -1.002 173.592 174.600 -0.009 0.000 0.913 107 S CA 0.975 59.141 58.200 -0.057 0.000 1.310 107 S CB -1.051 62.165 63.200 0.028 0.000 0.894 107 S HN 0.713 nan 8.310 nan 0.000 0.498 108 P HA 0.292 nan 4.420 nan 0.000 0.272 108 P C -0.194 176.943 177.300 -0.271 0.000 1.240 108 P CA -0.390 62.461 63.100 -0.415 0.000 0.791 108 P CB 0.475 31.460 31.700 -1.192 0.000 0.978 109 F N 0.843 120.662 119.950 -0.218 0.000 2.410 109 F HA 0.337 4.865 4.527 0.002 0.000 0.349 109 F C 2.063 177.808 175.800 -0.091 0.000 1.117 109 F CA -0.172 57.775 58.000 -0.090 0.000 1.104 109 F CB 1.313 40.226 39.000 -0.145 0.000 1.122 109 F HN 0.303 nan 8.300 nan 0.000 0.483 110 R N 1.807 122.424 120.500 0.194 0.000 2.100 110 R HA 0.061 4.402 4.340 0.002 0.000 0.220 110 R C -0.305 176.231 176.300 0.392 0.000 1.091 110 R CA 1.048 57.414 56.100 0.444 0.000 0.986 110 R CB 0.300 30.909 30.300 0.515 0.000 0.888 110 R HN 0.705 nan 8.270 nan 0.000 0.444 111 E N -0.715 119.707 120.200 0.370 0.000 2.363 111 E HA 0.252 4.603 4.350 0.002 0.000 0.281 111 E C -1.888 174.894 176.600 0.303 0.000 0.953 111 E CA -0.589 55.992 56.400 0.301 0.000 0.778 111 E CB 2.240 32.062 29.700 0.203 0.000 1.220 111 E HN 0.030 nan 8.360 nan 0.000 0.431 112 T N 3.272 117.882 114.554 0.094 0.000 2.893 112 T HA 0.521 4.872 4.350 0.002 0.000 0.293 112 T C -1.039 173.466 174.700 -0.324 0.000 1.027 112 T CA -0.853 61.141 62.100 -0.177 0.000 0.988 112 T CB 0.963 69.580 68.868 -0.418 0.000 1.043 112 T HN 0.449 nan 8.240 nan 0.000 0.461 113 N N 1.805 120.304 118.700 -0.335 0.000 2.483 113 N HA 0.353 5.094 4.740 0.002 0.000 0.267 113 N C -1.512 173.788 175.510 -0.349 0.000 0.998 113 N CA -0.535 52.374 53.050 -0.235 0.000 0.918 113 N CB 1.400 39.904 38.487 0.028 0.000 1.215 113 N HN 0.479 nan 8.380 nan 0.000 0.500 114 Y N 1.011 121.359 120.300 0.081 0.000 2.350 114 Y HA 0.208 4.759 4.550 0.002 0.000 0.340 114 Y C 0.491 176.433 175.900 0.071 0.000 1.006 114 Y CA -0.513 57.649 58.100 0.103 0.000 1.166 114 Y CB 0.835 39.428 38.460 0.222 0.000 1.168 114 Y HN 0.421 nan 8.280 nan 0.000 0.502 115 E N 6.356 126.585 120.200 0.049 0.000 2.795 115 E HA 0.274 4.625 4.350 0.002 0.000 0.226 115 E C -2.856 173.778 176.600 0.056 0.000 1.088 115 E CA -2.238 54.174 56.400 0.020 0.000 0.812 115 E CB 1.051 30.708 29.700 -0.071 0.000 1.328 115 E HN 0.334 nan 8.360 nan 0.000 0.410 116 P HA 0.216 nan 4.420 nan 0.000 0.284 116 P C -0.848 176.576 177.300 0.206 0.000 1.258 116 P CA -0.502 62.767 63.100 0.281 0.000 0.824 116 P CB 1.796 33.691 31.700 0.325 0.000 1.038 117 Q N 0.392 120.321 119.800 0.215 0.000 2.451 117 Q HA 0.670 5.011 4.340 0.002 0.000 0.281 117 Q C -1.463 174.710 176.000 0.288 0.000 1.099 117 Q CA -0.991 54.983 55.803 0.285 0.000 0.806 117 Q CB 2.411 31.329 28.738 0.299 0.000 1.419 117 Q HN 0.282 nan 8.270 nan 0.000 0.427 118 L N 2.777 124.203 121.223 0.338 0.000 2.441 118 L HA 0.619 4.960 4.340 0.002 0.000 0.270 118 L C -1.830 175.168 176.870 0.213 0.000 0.973 118 L CA -0.286 54.639 54.840 0.141 0.000 0.842 118 L CB 1.119 43.242 42.059 0.106 0.000 1.239 118 L HN 0.605 nan 8.230 nan 0.000 0.406 119 F N 3.516 123.510 119.950 0.073 0.000 2.650 119 F HA 0.793 5.321 4.527 0.002 0.000 0.320 119 F C -1.746 174.048 175.800 -0.010 0.000 1.091 119 F CA -1.333 56.686 58.000 0.031 0.000 0.962 119 F CB 1.184 40.239 39.000 0.091 0.000 1.363 119 F HN 0.213 nan 8.300 nan 0.000 0.482 120 L N 1.881 123.248 121.223 0.240 0.000 2.298 120 L HA 0.800 5.141 4.340 0.002 0.000 0.284 120 L C -0.012 176.972 176.870 0.191 0.000 1.013 120 L CA -0.390 54.496 54.840 0.078 0.000 0.824 120 L CB 1.070 43.172 42.059 0.072 0.000 1.221 120 L HN 0.966 nan 8.230 nan 0.000 0.418 121 G N 2.895 111.723 108.800 0.047 0.000 2.453 121 G HA2 0.699 4.660 3.960 0.002 0.000 0.323 121 G HA3 0.699 4.660 3.960 0.002 0.000 0.323 121 G C -1.584 173.136 174.900 -0.300 0.000 1.198 121 G CA -0.288 44.882 45.100 0.117 0.000 0.959 121 G HN 0.243 nan 8.290 nan 0.000 0.482 122 F N 0.080 120.105 119.950 0.124 0.000 2.556 122 F HA 0.649 5.177 4.527 0.001 0.000 0.314 122 F C 0.389 176.245 175.800 0.092 0.000 1.106 122 F CA -1.019 57.037 58.000 0.094 0.000 0.911 122 F CB 2.609 41.663 39.000 0.089 0.000 1.190 122 F HN 0.633 nan 8.300 nan 0.000 0.448 123 A N 1.936 124.891 122.820 0.224 0.000 2.252 123 A HA 0.717 5.038 4.320 0.002 0.000 0.309 123 A C -0.048 177.619 177.584 0.138 0.000 1.285 123 A CA -0.228 51.904 52.037 0.158 0.000 0.900 123 A CB 0.146 19.212 19.000 0.110 0.000 1.157 123 A HN 0.808 nan 8.150 nan 0.000 0.536 124 T N -1.456 113.168 114.554 0.117 0.000 2.888 124 T HA 0.664 5.015 4.350 0.002 0.000 0.288 124 T C -0.722 173.969 174.700 -0.014 0.000 1.063 124 T CA -0.439 61.673 62.100 0.021 0.000 1.010 124 T CB 2.117 71.023 68.868 0.062 0.000 1.214 124 T HN 0.335 nan 8.240 nan 0.000 0.533 125 D N 0.019 120.314 120.400 -0.175 0.000 3.078 125 D HA 0.200 4.841 4.640 0.002 0.000 0.363 125 D C -1.164 175.087 176.300 -0.083 0.000 1.391 125 D CA -0.321 53.634 54.000 -0.076 0.000 0.754 125 D CB 0.072 40.833 40.800 -0.065 0.000 1.238 125 D HN 0.533 nan 8.370 nan 0.000 0.500 126 Y N 0.720 121.126 120.300 0.176 0.000 2.336 126 Y HA 0.328 4.880 4.550 0.002 0.000 0.331 126 Y C 1.272 177.332 175.900 0.268 0.000 1.211 126 Y CA -0.394 57.822 58.100 0.193 0.000 1.346 126 Y CB 0.761 39.394 38.460 0.287 0.000 1.271 126 Y HN -0.249 nan 8.280 nan 0.000 0.538 127 R N 2.670 123.331 120.500 0.268 0.000 2.368 127 R HA 0.342 4.683 4.340 0.002 0.000 0.302 127 R C -1.611 174.707 176.300 0.031 0.000 1.002 127 R CA -0.877 55.352 56.100 0.215 0.000 0.929 127 R CB 0.359 30.720 30.300 0.102 0.000 1.073 127 R HN 0.602 nan 8.270 nan 0.000 0.464 128 F N 0.681 120.754 119.950 0.205 0.000 2.769 128 F HA 0.292 4.820 4.527 0.002 0.000 0.358 128 F C 0.390 176.361 175.800 0.285 0.000 1.285 128 F CA -0.814 57.302 58.000 0.194 0.000 1.199 128 F CB 0.907 39.998 39.000 0.151 0.000 1.558 128 F HN 0.778 nan 8.300 nan 0.000 0.583 129 A N 1.137 124.122 122.820 0.275 0.000 2.415 129 A HA 0.124 4.445 4.320 0.002 0.000 0.292 129 A C 1.652 179.398 177.584 0.271 0.000 1.452 129 A CA 1.517 53.697 52.037 0.237 0.000 0.750 129 A CB -1.633 17.503 19.000 0.227 0.000 1.099 129 A HN 1.991 nan 8.150 nan 0.000 0.391 130 G N -2.560 106.362 108.800 0.203 0.000 2.349 130 G HA2 -0.290 3.671 3.960 0.002 0.000 0.213 130 G HA3 -0.290 3.671 3.960 0.002 0.000 0.213 130 G C 0.164 175.099 174.900 0.060 0.000 1.044 130 G CA 0.295 45.440 45.100 0.074 0.000 0.633 130 G HN 1.411 nan 8.290 nan 0.000 0.506 131 W N 1.839 123.240 121.300 0.169 0.000 2.150 131 W HA 0.611 5.272 4.660 0.001 0.000 0.341 131 W C 0.387 177.042 176.519 0.226 0.000 1.276 131 W CA 0.646 58.094 57.345 0.173 0.000 1.238 131 W CB 0.770 30.311 29.460 0.135 0.000 1.128 131 W HN 0.092 nan 8.180 nan 0.000 0.581 132 T N 3.377 118.183 114.554 0.420 0.000 2.840 132 T HA 0.293 4.644 4.350 0.002 0.000 0.287 132 T C -1.080 173.803 174.700 0.305 0.000 0.991 132 T CA -0.752 61.557 62.100 0.349 0.000 0.964 132 T CB 0.906 69.907 68.868 0.222 0.000 0.954 132 T HN 0.209 nan 8.240 nan 0.000 0.438 133 L N 4.769 126.191 121.223 0.333 0.000 2.385 133 L HA 0.335 4.676 4.340 0.002 0.000 0.281 133 L C 1.265 178.268 176.870 0.221 0.000 1.106 133 L CA 0.335 55.307 54.840 0.219 0.000 0.856 133 L CB 0.107 42.342 42.059 0.293 0.000 1.186 133 L HN 0.494 nan 8.230 nan 0.000 0.453 134 R N 2.099 122.697 120.500 0.162 0.000 2.146 134 R HA 0.258 4.599 4.340 0.002 0.000 0.206 134 R C -0.399 175.987 176.300 0.143 0.000 1.049 134 R CA 0.235 56.421 56.100 0.142 0.000 1.029 134 R CB 0.074 30.450 30.300 0.127 0.000 0.949 134 R HN 0.585 nan 8.270 nan 0.000 0.471 135 D N 0.106 120.585 120.400 0.132 0.000 2.362 135 D HA 0.377 5.018 4.640 0.002 0.000 0.247 135 D C -1.069 175.324 176.300 0.155 0.000 1.050 135 D CA -0.379 53.705 54.000 0.141 0.000 0.839 135 D CB 2.888 43.746 40.800 0.098 0.000 1.283 135 D HN -0.300 nan 8.370 nan 0.000 0.477 136 V N 1.877 121.917 119.914 0.209 0.000 2.524 136 V HA 0.417 4.538 4.120 0.002 0.000 0.297 136 V C -0.549 175.714 176.094 0.281 0.000 1.035 136 V CA -0.708 61.714 62.300 0.204 0.000 0.867 136 V CB 1.787 33.720 31.823 0.183 0.000 1.004 136 V HN 0.492 nan 8.190 nan 0.000 0.426 137 E N 4.964 125.289 120.200 0.208 0.000 2.275 137 E HA 0.688 5.039 4.350 0.002 0.000 0.270 137 E C -1.621 175.054 176.600 0.125 0.000 0.882 137 E CA -0.742 55.776 56.400 0.197 0.000 0.758 137 E CB 2.299 32.049 29.700 0.083 0.000 1.195 137 E HN 0.684 nan 8.360 nan 0.000 0.419 138 M N 3.673 123.336 119.600 0.105 0.000 2.263 138 M HA 0.629 5.110 4.480 0.002 0.000 0.295 138 M C -0.935 175.267 176.300 -0.163 0.000 1.028 138 M CA -0.358 54.892 55.300 -0.083 0.000 0.921 138 M CB 1.889 34.506 32.600 0.028 0.000 1.601 138 M HN 0.685 nan 8.290 nan 0.000 0.440 139 G N 2.027 110.450 108.800 -0.629 0.000 2.606 139 G HA2 0.401 4.362 3.960 0.002 0.000 0.300 139 G HA3 0.401 4.362 3.960 0.002 0.000 0.300 139 G C -2.754 171.988 174.900 -0.263 0.000 1.360 139 G CA -0.525 44.379 45.100 -0.327 0.000 0.783 139 G HN 0.597 nan 8.290 nan 0.000 0.484 140 Y N 1.515 121.844 120.300 0.048 0.000 2.342 140 Y HA 0.667 5.218 4.550 0.002 0.000 0.334 140 Y C -0.132 175.964 175.900 0.327 0.000 1.067 140 Y CA -0.981 57.211 58.100 0.154 0.000 1.128 140 Y CB 1.530 40.047 38.460 0.096 0.000 1.200 140 Y HN 0.539 nan 8.280 nan 0.000 0.464 141 N N 4.060 122.501 118.700 -0.432 0.000 2.258 141 N HA 0.199 4.940 4.740 0.002 0.000 0.299 141 N C -2.222 172.944 175.510 -0.573 0.000 1.047 141 N CA -0.444 52.415 53.050 -0.318 0.000 0.814 141 N CB 1.326 39.639 38.487 -0.290 0.000 1.413 141 N HN 0.932 nan 8.380 nan 0.000 0.478 142 H N 0.941 119.824 119.070 -0.312 0.000 2.589 142 H HA 0.427 4.984 4.556 0.002 0.000 0.351 142 H C -1.739 173.533 175.328 -0.094 0.000 1.074 142 H CA -0.439 55.497 56.048 -0.187 0.000 1.203 142 H CB 1.334 31.134 29.762 0.062 0.000 1.558 142 H HN 0.488 nan 8.280 nan 0.000 0.522 143 D N 2.796 122.879 120.400 -0.527 0.000 2.602 143 D HA 0.324 4.965 4.640 0.002 0.000 0.245 143 D C -1.368 174.851 176.300 -0.135 0.000 1.325 143 D CA -0.284 53.603 54.000 -0.188 0.000 0.952 143 D CB 1.096 41.827 40.800 -0.114 0.000 1.317 143 D HN 0.558 nan 8.370 nan 0.000 0.577 144 S N 2.342 118.065 115.700 0.039 0.000 2.618 144 S HA 0.497 4.968 4.470 0.002 0.000 0.277 144 S C -0.064 174.677 174.600 0.234 0.000 1.138 144 S CA -0.893 57.381 58.200 0.124 0.000 0.844 144 S CB 1.410 64.737 63.200 0.212 0.000 1.127 144 S HN 0.307 nan 8.310 nan 0.000 0.474 145 N N 0.127 118.947 118.700 0.200 0.000 2.273 145 N HA 0.199 4.940 4.740 0.002 0.000 0.231 145 N C 1.031 176.747 175.510 0.343 0.000 1.134 145 N CA 0.260 53.439 53.050 0.215 0.000 0.856 145 N CB -0.345 38.211 38.487 0.116 0.000 1.068 145 N HN 1.561 nan 8.380 nan 0.000 0.510 146 G N 1.224 110.240 108.800 0.359 0.000 2.416 146 G HA2 -0.318 3.643 3.960 0.002 0.000 0.301 146 G HA3 -0.318 3.643 3.960 0.002 0.000 0.301 146 G C -0.290 174.724 174.900 0.191 0.000 0.985 146 G CA 0.161 45.410 45.100 0.247 0.000 0.934 146 G HN 0.366 nan 8.290 nan 0.000 0.513 147 R N 0.058 120.663 120.500 0.174 0.000 2.474 147 R HA 0.514 4.855 4.340 0.002 0.000 0.295 147 R C 0.731 177.102 176.300 0.119 0.000 0.980 147 R CA 0.015 56.212 56.100 0.161 0.000 0.934 147 R CB 1.440 31.850 30.300 0.183 0.000 1.101 147 R HN 0.476 nan 8.270 nan 0.000 0.469 148 S N 1.215 116.983 115.700 0.113 0.000 2.580 148 S HA 0.166 4.637 4.470 0.002 0.000 0.274 148 S C 0.028 174.670 174.600 0.070 0.000 1.329 148 S CA -0.898 57.351 58.200 0.081 0.000 1.036 148 S CB 0.922 64.167 63.200 0.076 0.000 0.919 148 S HN 0.373 nan 8.310 nan 0.000 0.515 149 D N 3.087 123.513 120.400 0.043 0.000 2.429 149 D HA 0.024 4.665 4.640 0.002 0.000 0.233 149 D C -1.099 175.203 176.300 0.003 0.000 1.202 149 D CA -0.445 53.566 54.000 0.018 0.000 0.879 149 D CB 0.251 41.058 40.800 0.010 0.000 1.212 149 D HN 0.498 nan 8.370 nan 0.000 0.465 150 P HA -0.045 nan 4.420 nan 0.000 0.245 150 P C 0.868 178.133 177.300 -0.058 0.000 1.203 150 P CA 0.660 63.731 63.100 -0.049 0.000 0.792 150 P CB 0.099 31.754 31.700 -0.075 0.000 0.997 151 T N -3.255 111.255 114.554 -0.073 0.000 3.361 151 T HA 0.083 4.434 4.350 0.002 0.000 0.251 151 T C 0.813 175.527 174.700 0.023 0.000 1.131 151 T CA -0.249 61.813 62.100 -0.064 0.000 1.001 151 T CB -0.890 67.909 68.868 -0.115 0.000 1.003 151 T HN -0.033 nan 8.240 nan 0.000 0.558 152 S N 1.013 116.729 115.700 0.027 0.000 2.528 152 S HA 0.579 5.050 4.470 0.002 0.000 0.277 152 S C -0.282 174.326 174.600 0.014 0.000 1.297 152 S CA -0.769 57.459 58.200 0.047 0.000 1.052 152 S CB 0.291 63.522 63.200 0.051 0.000 0.917 152 S HN 0.498 nan 8.310 nan 0.000 0.492 153 R N 1.858 122.366 120.500 0.014 0.000 2.744 153 R HA 0.720 5.061 4.340 0.002 0.000 0.279 153 R C -1.332 174.956 176.300 -0.021 0.000 0.977 153 R CA -0.415 55.652 56.100 -0.055 0.000 0.906 153 R CB 2.149 32.386 30.300 -0.105 0.000 1.197 153 R HN 0.630 nan 8.270 nan 0.000 0.463 154 S N 2.526 118.195 115.700 -0.052 0.000 2.556 154 S HA 0.768 5.239 4.470 0.002 0.000 0.280 154 S C -2.129 172.524 174.600 0.089 0.000 1.141 154 S CA -0.764 57.447 58.200 0.019 0.000 0.883 154 S CB 0.620 63.860 63.200 0.068 0.000 1.103 154 S HN 0.578 nan 8.310 nan 0.000 0.453 155 W N 2.280 123.406 121.300 -0.290 0.000 3.066 155 W HA 0.841 5.503 4.660 0.002 0.000 0.330 155 W C -1.721 174.614 176.519 -0.306 0.000 1.253 155 W CA -0.926 56.272 57.345 -0.245 0.000 1.187 155 W CB 0.769 30.079 29.460 -0.249 0.000 1.434 155 W HN 1.185 nan 8.180 nan 0.000 0.572 156 A N 2.387 125.070 122.820 -0.228 0.000 2.454 156 A HA 0.997 5.318 4.320 0.002 0.000 0.302 156 A C -1.113 176.191 177.584 -0.468 0.000 1.079 156 A CA -1.144 50.663 52.037 -0.383 0.000 0.731 156 A CB 1.909 20.917 19.000 0.014 0.000 1.299 156 A HN 0.636 nan 8.150 nan 0.000 0.413 157 R N 0.122 120.274 120.500 -0.580 0.000 2.668 157 R HA 0.525 4.866 4.340 0.002 0.000 0.272 157 R C -1.901 174.312 176.300 -0.144 0.000 1.019 157 R CA -0.827 55.056 56.100 -0.361 0.000 0.894 157 R CB 1.945 31.857 30.300 -0.646 0.000 1.228 157 R HN 0.502 nan 8.270 nan 0.000 0.460 158 L N 3.486 124.780 121.223 0.118 0.000 2.289 158 L HA 0.480 4.821 4.340 0.002 0.000 0.285 158 L C -1.019 176.017 176.870 0.276 0.000 1.049 158 L CA -0.306 54.636 54.840 0.170 0.000 0.804 158 L CB 0.760 42.926 42.059 0.177 0.000 1.195 158 L HN 0.572 nan 8.230 nan 0.000 0.428 159 Y N 0.478 120.873 120.300 0.158 0.000 2.615 159 Y HA 0.826 5.377 4.550 0.002 0.000 0.341 159 Y C -0.875 175.131 175.900 0.177 0.000 1.089 159 Y CA -1.060 57.168 58.100 0.214 0.000 1.049 159 Y CB 1.558 40.140 38.460 0.203 0.000 1.296 159 Y HN 0.404 nan 8.280 nan 0.000 0.470 160 T N 2.994 117.737 114.554 0.316 0.000 2.848 160 T HA 0.464 4.815 4.350 0.002 0.000 0.285 160 T C -1.222 173.676 174.700 0.330 0.000 0.995 160 T CA -0.774 61.451 62.100 0.208 0.000 0.970 160 T CB 1.145 70.086 68.868 0.121 0.000 0.976 160 T HN 0.709 nan 8.240 nan 0.000 0.441 161 R N 3.481 124.161 120.500 0.300 0.000 2.387 161 R HA 0.667 5.008 4.340 0.002 0.000 0.314 161 R C -1.420 174.957 176.300 0.128 0.000 0.958 161 R CA -0.648 55.588 56.100 0.228 0.000 0.846 161 R CB 0.568 31.007 30.300 0.232 0.000 1.147 161 R HN 0.539 nan 8.270 nan 0.000 0.447 162 L N 5.062 126.332 121.223 0.079 0.000 2.349 162 L HA 0.531 4.872 4.340 0.002 0.000 0.278 162 L C -0.483 176.391 176.870 0.007 0.000 0.996 162 L CA -0.647 54.214 54.840 0.034 0.000 0.825 162 L CB 1.968 44.017 42.059 -0.016 0.000 1.243 162 L HN 0.503 nan 8.230 nan 0.000 0.412 163 M N 3.462 123.074 119.600 0.019 0.000 2.321 163 M HA 0.814 5.295 4.480 0.002 0.000 0.315 163 M C -1.494 174.828 176.300 0.037 0.000 1.052 163 M CA -0.335 54.974 55.300 0.015 0.000 0.936 163 M CB 1.952 34.563 32.600 0.018 0.000 1.639 163 M HN 0.690 nan 8.290 nan 0.000 0.433 164 A N 4.356 127.209 122.820 0.056 0.000 2.475 164 A HA 0.828 5.149 4.320 0.002 0.000 0.301 164 A C -1.229 176.559 177.584 0.339 0.000 1.059 164 A CA -0.617 51.516 52.037 0.161 0.000 0.710 164 A CB 1.774 20.800 19.000 0.043 0.000 1.288 164 A HN 0.853 nan 8.150 nan 0.000 0.408 165 E N 0.172 120.582 120.200 0.350 0.000 2.336 165 E HA 0.532 4.883 4.350 0.002 0.000 0.267 165 E C -1.213 175.456 176.600 0.115 0.000 0.906 165 E CA -0.805 55.756 56.400 0.268 0.000 0.781 165 E CB 2.554 32.367 29.700 0.188 0.000 1.261 165 E HN 0.671 nan 8.360 nan 0.000 0.436 166 N N 1.001 119.602 118.700 -0.166 0.000 3.112 166 N HA 0.233 4.974 4.740 0.002 0.000 0.231 166 N C 0.031 175.417 175.510 -0.206 0.000 1.385 166 N CA 0.374 53.166 53.050 -0.430 0.000 0.790 166 N CB 0.557 38.164 38.487 -1.466 0.000 1.563 166 N HN 0.736 nan 8.380 nan 0.000 0.613 167 G N 3.249 112.003 108.800 -0.076 0.000 2.543 167 G HA2 -0.395 3.566 3.960 0.002 0.000 0.286 167 G HA3 -0.395 3.566 3.960 0.002 0.000 0.286 167 G C 0.359 175.235 174.900 -0.040 0.000 1.153 167 G CA 0.563 45.640 45.100 -0.038 0.000 0.968 167 G HN 0.654 nan 8.290 nan 0.000 0.544 168 N N 0.253 118.868 118.700 -0.142 0.000 2.398 168 N HA 0.212 4.953 4.740 0.002 0.000 0.188 168 N C 0.093 175.448 175.510 -0.258 0.000 1.122 168 N CA 0.005 52.831 53.050 -0.373 0.000 0.866 168 N CB 0.197 38.132 38.487 -0.920 0.000 0.970 168 N HN 0.448 nan 8.380 nan 0.000 0.462 169 W N 1.343 122.658 121.300 0.024 0.000 2.449 169 W HA 0.564 5.225 4.660 0.001 0.000 0.331 169 W C -0.253 176.297 176.519 0.052 0.000 1.119 169 W CA -0.672 56.734 57.345 0.102 0.000 1.240 169 W CB 0.963 30.447 29.460 0.039 0.000 1.251 169 W HN -0.196 nan 8.180 nan 0.000 0.576 170 L N 2.899 124.249 121.223 0.211 0.000 2.408 170 L HA 0.788 5.129 4.340 0.002 0.000 0.268 170 L C -1.516 175.465 176.870 0.186 0.000 0.986 170 L CA -0.867 53.962 54.840 -0.018 0.000 0.820 170 L CB 1.615 43.206 42.059 -0.779 0.000 1.303 170 L HN 0.201 nan 8.230 nan 0.000 0.411 171 V N 3.898 123.943 119.914 0.218 0.000 2.577 171 V HA 0.508 4.629 4.120 0.002 0.000 0.303 171 V C -0.798 175.302 176.094 0.010 0.000 1.042 171 V CA -0.539 61.820 62.300 0.099 0.000 0.872 171 V CB 1.817 33.622 31.823 -0.030 0.000 0.998 171 V HN 0.798 nan 8.190 nan 0.000 0.423 172 E N 3.541 123.746 120.200 0.008 0.000 2.246 172 E HA 0.701 5.052 4.350 0.002 0.000 0.266 172 E C -1.893 174.728 176.600 0.035 0.000 0.880 172 E CA -0.441 55.962 56.400 0.005 0.000 0.762 172 E CB 2.391 32.091 29.700 0.001 0.000 1.180 172 E HN 0.454 nan 8.360 nan 0.000 0.416 173 V N 4.214 124.145 119.914 0.027 0.000 2.667 173 V HA 0.443 4.564 4.120 0.002 0.000 0.308 173 V C -0.279 175.888 176.094 0.121 0.000 1.048 173 V CA -0.687 61.657 62.300 0.073 0.000 0.928 173 V CB 1.845 33.664 31.823 -0.007 0.000 1.004 173 V HN 0.657 nan 8.190 nan 0.000 0.444 174 K N 4.974 125.491 120.400 0.195 0.000 2.895 174 K HA 0.373 4.694 4.320 0.002 0.000 0.191 174 K C -2.840 173.925 176.600 0.276 0.000 1.117 174 K CA -1.395 55.046 56.287 0.257 0.000 0.988 174 K CB 1.718 34.386 32.500 0.279 0.000 1.181 174 K HN 0.447 nan 8.250 nan 0.000 0.598 175 P HA 0.191 nan 4.420 nan 0.000 0.278 175 P C -1.127 176.348 177.300 0.293 0.000 1.238 175 P CA -0.194 62.982 63.100 0.126 0.000 0.794 175 P CB 0.408 32.157 31.700 0.081 0.000 0.955 176 W N 2.635 124.108 121.300 0.289 0.000 3.047 176 W HA 0.694 5.355 4.660 0.002 0.000 0.341 176 W C -2.480 174.218 176.519 0.299 0.000 1.225 176 W CA -1.323 56.176 57.345 0.258 0.000 1.150 176 W CB 0.419 29.969 29.460 0.150 0.000 1.470 176 W HN 0.297 nan 8.180 nan 0.000 0.578 177 Y N 1.363 121.977 120.300 0.522 0.000 2.386 177 Y HA 0.597 5.148 4.550 0.002 0.000 0.334 177 Y C -0.940 175.132 175.900 0.286 0.000 1.002 177 Y CA -1.612 56.720 58.100 0.386 0.000 1.068 177 Y CB 1.863 40.471 38.460 0.247 0.000 1.203 177 Y HN 0.470 nan 8.280 nan 0.000 0.443 178 V N 6.864 126.920 119.914 0.236 0.000 2.583 178 V HA 0.544 4.665 4.120 0.002 0.000 0.287 178 V C -0.201 176.062 176.094 0.281 0.000 1.051 178 V CA -0.277 62.134 62.300 0.184 0.000 1.010 178 V CB 0.741 32.665 31.823 0.169 0.000 0.988 178 V HN 0.632 nan 8.190 nan 0.000 0.478 179 V N 1.746 121.791 119.914 0.219 0.000 3.007 179 V HA 1.117 5.238 4.120 0.002 0.000 0.311 179 V C 0.176 176.389 176.094 0.199 0.000 1.120 179 V CA 0.182 62.629 62.300 0.245 0.000 0.980 179 V CB 1.171 33.160 31.823 0.276 0.000 1.033 179 V HN 1.722 nan 8.190 nan 0.000 0.429 180 G N 1.908 110.821 108.800 0.188 0.000 2.545 180 G HA2 -0.175 3.786 3.960 0.002 0.000 0.216 180 G HA3 -0.175 3.786 3.960 0.002 0.000 0.216 180 G C -0.486 174.500 174.900 0.143 0.000 1.314 180 G CA 0.122 45.325 45.100 0.173 0.000 0.906 180 G HN 1.401 nan 8.290 nan 0.000 0.563 181 N N 0.838 119.622 118.700 0.140 0.000 2.479 181 N HA 0.485 5.226 4.740 0.002 0.000 0.285 181 N C 1.071 176.645 175.510 0.107 0.000 1.075 181 N CA 0.638 53.755 53.050 0.111 0.000 0.967 181 N CB 1.175 39.722 38.487 0.101 0.000 1.137 181 N HN 1.092 nan 8.380 nan 0.000 0.472 182 T N -1.023 113.578 114.554 0.079 0.000 3.170 182 T HA 0.166 4.517 4.350 0.002 0.000 0.288 182 T C 0.464 175.168 174.700 0.007 0.000 0.992 182 T CA -0.389 61.741 62.100 0.050 0.000 0.909 182 T CB 0.191 69.093 68.868 0.057 0.000 1.133 182 T HN 0.314 nan 8.240 nan 0.000 0.530 183 D N 2.545 122.959 120.400 0.023 0.000 2.182 183 D HA -0.115 4.526 4.640 0.002 0.000 0.201 183 D C 1.265 177.562 176.300 -0.006 0.000 0.986 183 D CA 1.022 55.029 54.000 0.013 0.000 0.847 183 D CB -0.058 40.758 40.800 0.025 0.000 0.942 183 D HN 0.411 nan 8.370 nan 0.000 0.467 184 D N 0.701 121.091 120.400 -0.018 0.000 2.350 184 D HA -0.065 4.576 4.640 0.002 0.000 0.216 184 D C 0.401 176.648 176.300 -0.089 0.000 0.968 184 D CA 0.694 54.672 54.000 -0.038 0.000 0.894 184 D CB -0.035 40.744 40.800 -0.035 0.000 0.909 184 D HN 0.527 nan 8.370 nan 0.000 0.520 185 N N -1.331 117.288 118.700 -0.135 0.000 3.091 185 N HA 0.018 4.759 4.740 0.002 0.000 0.185 185 N C -2.531 172.869 175.510 -0.183 0.000 1.398 185 N CA -0.614 52.287 53.050 -0.248 0.000 0.938 185 N CB 0.990 39.033 38.487 -0.739 0.000 1.605 185 N HN -0.097 nan 8.380 nan 0.000 0.597 186 P HA -0.183 nan 4.420 nan 0.000 0.216 186 P C 0.434 177.731 177.300 -0.006 0.000 1.150 186 P CA 1.595 64.687 63.100 -0.014 0.000 0.843 186 P CB 0.092 31.801 31.700 0.014 0.000 0.787 187 D N -0.842 119.580 120.400 0.036 0.000 2.358 187 D HA 0.004 4.645 4.640 0.002 0.000 0.224 187 D C 1.796 178.154 176.300 0.098 0.000 1.123 187 D CA -0.543 53.491 54.000 0.057 0.000 0.833 187 D CB -1.090 39.765 40.800 0.092 0.000 0.946 187 D HN 0.205 nan 8.370 nan 0.000 0.505 188 I N 0.698 121.241 120.570 -0.045 0.000 2.248 188 I HA -0.311 3.860 4.170 0.002 0.000 0.248 188 I C 1.525 177.563 176.117 -0.131 0.000 1.107 188 I CA 1.272 62.455 61.300 -0.196 0.000 1.373 188 I CB -0.050 37.466 38.000 -0.807 0.000 1.055 188 I HN -0.065 nan 8.210 nan 0.000 0.418 189 T N 0.771 115.249 114.554 -0.127 0.000 2.803 189 T HA -0.267 4.084 4.350 0.002 0.000 0.269 189 T C 1.838 176.432 174.700 -0.176 0.000 1.052 189 T CA 1.663 63.683 62.100 -0.132 0.000 1.136 189 T CB -0.258 68.513 68.868 -0.161 0.000 0.864 189 T HN 0.421 nan 8.240 nan 0.000 0.467 190 K N -0.258 120.014 120.400 -0.214 0.000 2.281 190 K HA -0.135 4.186 4.320 0.002 0.000 0.203 190 K C 1.305 177.536 176.600 -0.614 0.000 1.046 190 K CA 1.365 57.396 56.287 -0.427 0.000 0.938 190 K CB -0.065 32.054 32.500 -0.635 0.000 0.737 190 K HN 0.451 nan 8.250 nan 0.000 0.458 191 Y N -1.289 118.903 120.300 -0.180 0.000 2.558 191 Y HA 0.119 4.670 4.550 0.002 0.000 0.273 191 Y C 2.034 177.917 175.900 -0.028 0.000 1.100 191 Y CA -0.045 57.956 58.100 -0.164 0.000 1.276 191 Y CB 0.291 38.658 38.460 -0.154 0.000 1.196 191 Y HN -0.056 nan 8.280 nan 0.000 0.527 192 M N -0.635 119.033 119.600 0.114 0.000 2.447 192 M HA 0.317 4.798 4.480 0.002 0.000 0.266 192 M C 1.361 177.768 176.300 0.178 0.000 1.120 192 M CA 1.194 56.615 55.300 0.201 0.000 1.166 192 M CB -1.111 31.613 32.600 0.207 0.000 1.349 192 M HN 0.313 nan 8.290 nan 0.000 0.463 193 G N -0.061 108.736 108.800 -0.006 0.000 2.568 193 G HA2 -0.277 3.684 3.960 0.002 0.000 0.222 193 G HA3 -0.277 3.684 3.960 0.002 0.000 0.222 193 G C -0.339 174.335 174.900 -0.376 0.000 1.321 193 G CA -0.083 44.911 45.100 -0.176 0.000 0.893 193 G HN 0.391 nan 8.290 nan 0.000 0.569 194 Y N 0.240 120.412 120.300 -0.213 0.000 2.500 194 Y HA 0.527 5.078 4.550 0.002 0.000 0.246 194 Y C 0.717 176.011 175.900 -1.010 0.000 1.146 194 Y CA 0.512 58.316 58.100 -0.494 0.000 1.230 194 Y CB 0.377 38.774 38.460 -0.105 0.000 1.214 194 Y HN 0.908 nan 8.280 nan 0.000 0.526 195 Y N -1.916 117.773 120.300 -1.019 0.000 2.713 195 Y HA 0.580 5.131 4.550 0.002 0.000 0.335 195 Y C -1.538 174.108 175.900 -0.423 0.000 1.222 195 Y CA -2.159 55.450 58.100 -0.818 0.000 1.061 195 Y CB 1.083 39.389 38.460 -0.257 0.000 1.314 195 Y HN -0.173 nan 8.280 nan 0.000 0.453 196 Q N 2.126 121.916 119.800 -0.016 0.000 2.337 196 Q HA 0.651 4.992 4.340 0.002 0.000 0.270 196 Q C -2.348 173.802 176.000 0.251 0.000 1.043 196 Q CA -1.063 54.815 55.803 0.125 0.000 0.794 196 Q CB 2.396 31.338 28.738 0.339 0.000 1.281 196 Q HN 0.854 nan 8.270 nan 0.000 0.446 197 L N 3.393 124.745 121.223 0.215 0.000 2.334 197 L HA 0.651 4.992 4.340 0.002 0.000 0.273 197 L C -1.560 175.401 176.870 0.152 0.000 1.013 197 L CA -0.081 54.896 54.840 0.228 0.000 0.816 197 L CB 1.659 43.889 42.059 0.286 0.000 1.278 197 L HN 0.674 nan 8.230 nan 0.000 0.431 198 K N 5.305 125.778 120.400 0.123 0.000 2.553 198 K HA 0.577 4.898 4.320 0.002 0.000 0.250 198 K C -2.031 174.627 176.600 0.097 0.000 0.953 198 K CA -0.459 55.890 56.287 0.103 0.000 0.800 198 K CB 1.302 33.850 32.500 0.080 0.000 1.243 198 K HN 0.683 nan 8.250 nan 0.000 0.435 199 I N 2.790 123.436 120.570 0.127 0.000 2.466 199 I HA 0.427 4.598 4.170 0.002 0.000 0.289 199 I C 0.046 176.268 176.117 0.175 0.000 1.026 199 I CA -0.956 60.457 61.300 0.188 0.000 1.078 199 I CB 2.243 40.406 38.000 0.272 0.000 1.249 199 I HN 0.744 nan 8.210 nan 0.000 0.429 200 G N 4.486 113.347 108.800 0.103 0.000 2.452 200 G HA2 0.573 4.534 3.960 0.002 0.000 0.324 200 G HA3 0.573 4.534 3.960 0.002 0.000 0.324 200 G C -2.112 172.933 174.900 0.241 0.000 1.214 200 G CA -0.408 44.735 45.100 0.072 0.000 0.947 200 G HN 0.465 nan 8.290 nan 0.000 0.478 201 Y N 1.949 122.339 120.300 0.150 0.000 2.361 201 Y HA 0.429 4.980 4.550 0.002 0.000 0.337 201 Y C -0.519 175.368 175.900 -0.021 0.000 0.965 201 Y CA -1.016 57.032 58.100 -0.087 0.000 1.091 201 Y CB 1.490 39.622 38.460 -0.547 0.000 1.182 201 Y HN 0.526 nan 8.280 nan 0.000 0.450 202 H N 7.218 125.894 119.070 -0.658 0.000 2.705 202 H HA 0.265 4.822 4.556 0.002 0.000 0.291 202 H C -1.164 173.812 175.328 -0.587 0.000 1.085 202 H CA -0.087 55.603 56.048 -0.596 0.000 1.357 202 H CB 1.394 30.723 29.762 -0.721 0.000 1.419 202 H HN 0.681 nan 8.280 nan 0.000 0.462 203 L N 5.178 126.382 121.223 -0.032 0.000 2.371 203 L HA 0.304 4.645 4.340 0.002 0.000 0.262 203 L C 0.907 177.830 176.870 0.089 0.000 1.054 203 L CA 0.571 55.473 54.840 0.104 0.000 0.924 203 L CB 0.001 42.192 42.059 0.220 0.000 1.295 203 L HN 0.947 nan 8.230 nan 0.000 0.441 204 G N 3.247 112.066 108.800 0.031 0.000 2.591 204 G HA2 -0.346 3.615 3.960 0.002 0.000 0.298 204 G HA3 -0.346 3.615 3.960 0.002 0.000 0.298 204 G C 0.532 175.481 174.900 0.080 0.000 1.195 204 G CA 0.441 45.560 45.100 0.032 0.000 0.989 204 G HN 0.505 nan 8.290 nan 0.000 0.551 205 D N 2.019 122.466 120.400 0.078 0.000 2.339 205 D HA 0.431 5.072 4.640 0.002 0.000 0.217 205 D C 1.304 177.601 176.300 -0.004 0.000 1.050 205 D CA 0.889 54.869 54.000 -0.034 0.000 0.856 205 D CB 0.111 40.746 40.800 -0.274 0.000 0.922 205 D HN 0.786 nan 8.370 nan 0.000 0.518 206 A N 0.710 123.661 122.820 0.218 0.000 2.354 206 A HA 0.447 4.768 4.320 0.002 0.000 0.269 206 A C -0.027 177.569 177.584 0.019 0.000 1.109 206 A CA -0.239 51.950 52.037 0.254 0.000 0.800 206 A CB 1.007 20.167 19.000 0.266 0.000 1.045 206 A HN -0.031 nan 8.150 nan 0.000 0.489 207 V N 3.720 123.622 119.914 -0.020 0.000 2.443 207 V HA 0.361 4.482 4.120 0.002 0.000 0.293 207 V C -0.664 175.462 176.094 0.054 0.000 1.021 207 V CA -0.437 61.791 62.300 -0.120 0.000 0.848 207 V CB 1.234 32.918 31.823 -0.232 0.000 0.998 207 V HN 0.828 nan 8.190 nan 0.000 0.424 208 L N 5.590 126.878 121.223 0.108 0.000 2.309 208 L HA 0.896 5.237 4.340 0.002 0.000 0.282 208 L C 0.166 177.136 176.870 0.167 0.000 1.036 208 L CA 0.595 55.517 54.840 0.137 0.000 0.806 208 L CB 1.927 44.060 42.059 0.124 0.000 1.220 208 L HN 0.846 nan 8.230 nan 0.000 0.429 209 S N 3.149 118.943 115.700 0.157 0.000 2.588 209 S HA 0.992 5.463 4.470 0.002 0.000 0.275 209 S C -1.016 173.668 174.600 0.140 0.000 1.130 209 S CA -0.375 57.919 58.200 0.157 0.000 0.855 209 S CB 1.667 64.954 63.200 0.145 0.000 1.116 209 S HN 1.079 nan 8.310 nan 0.000 0.472 210 A N 1.132 124.033 122.820 0.136 0.000 2.455 210 A HA 0.849 5.170 4.320 0.002 0.000 0.300 210 A C -0.943 176.709 177.584 0.113 0.000 1.040 210 A CA -0.733 51.372 52.037 0.113 0.000 0.697 210 A CB 1.661 20.727 19.000 0.110 0.000 1.265 210 A HN 0.881 nan 8.150 nan 0.000 0.407 211 K N 1.871 122.336 120.400 0.107 0.000 2.535 211 K HA 0.652 4.973 4.320 0.002 0.000 0.250 211 K C -0.464 176.201 176.600 0.109 0.000 0.948 211 K CA -0.172 56.191 56.287 0.126 0.000 0.796 211 K CB 2.024 34.621 32.500 0.161 0.000 1.216 211 K HN 1.294 nan 8.250 nan 0.000 0.432 212 G N 2.189 111.053 108.800 0.105 0.000 2.660 212 G HA2 0.409 4.370 3.960 0.002 0.000 0.290 212 G HA3 0.409 4.370 3.960 0.002 0.000 0.290 212 G C -2.020 172.911 174.900 0.053 0.000 1.432 212 G CA -0.583 44.561 45.100 0.073 0.000 0.807 212 G HN 0.474 nan 8.290 nan 0.000 0.485 213 Q N -0.773 119.049 119.800 0.037 0.000 2.416 213 Q HA 0.656 4.997 4.340 0.002 0.000 0.281 213 Q C -2.331 173.655 176.000 -0.022 0.000 1.067 213 Q CA -1.286 54.475 55.803 -0.069 0.000 0.809 213 Q CB 2.718 31.524 28.738 0.113 0.000 1.418 213 Q HN 0.931 nan 8.270 nan 0.000 0.411 214 Y N 1.601 121.683 120.300 -0.363 0.000 2.275 214 Y HA 0.274 4.825 4.550 0.002 0.000 0.319 214 Y C -1.425 174.250 175.900 -0.374 0.000 1.204 214 Y CA -0.778 57.092 58.100 -0.383 0.000 1.136 214 Y CB 1.505 39.614 38.460 -0.585 0.000 1.228 214 Y HN 0.840 nan 8.280 nan 0.000 0.413 215 N N 5.308 123.639 118.700 -0.615 0.000 2.466 215 N HA -0.025 4.716 4.740 0.002 0.000 0.263 215 N C 0.343 175.505 175.510 -0.580 0.000 1.178 215 N CA 0.147 52.973 53.050 -0.374 0.000 0.983 215 N CB 0.144 38.502 38.487 -0.216 0.000 1.331 215 N HN 0.914 nan 8.380 nan 0.000 0.500 216 W N 2.574 123.699 121.300 -0.291 0.000 2.401 216 W HA -0.125 4.536 4.660 0.002 0.000 0.264 216 W C 1.643 178.082 176.519 -0.133 0.000 1.209 216 W CA 0.494 57.733 57.345 -0.178 0.000 1.170 216 W CB -0.252 29.247 29.460 0.065 0.000 1.134 216 W HN 0.604 nan 8.180 nan 0.000 0.587 217 N N -1.413 117.319 118.700 0.053 0.000 2.368 217 N HA -0.085 4.656 4.740 0.002 0.000 0.178 217 N C 1.837 177.319 175.510 -0.046 0.000 1.021 217 N CA 1.567 54.638 53.050 0.033 0.000 0.875 217 N CB -0.311 38.213 38.487 0.062 0.000 1.020 217 N HN 0.068 nan 8.380 nan 0.000 0.433 218 T N -2.668 111.823 114.554 -0.105 0.000 3.081 218 T HA 0.251 4.602 4.350 0.002 0.000 0.255 218 T C 1.570 176.133 174.700 -0.229 0.000 1.113 218 T CA 0.673 62.718 62.100 -0.091 0.000 1.082 218 T CB 0.385 69.241 68.868 -0.020 0.000 0.939 218 T HN 0.289 nan 8.240 nan 0.000 0.506 219 G N 0.415 108.989 108.800 -0.377 0.000 2.184 219 G HA2 -0.263 3.698 3.960 0.002 0.000 0.264 219 G HA3 -0.263 3.698 3.960 0.002 0.000 0.264 219 G C -0.088 174.515 174.900 -0.494 0.000 0.975 219 G CA 0.282 45.127 45.100 -0.425 0.000 0.642 219 G HN 0.649 nan 8.290 nan 0.000 0.536 220 Y N 0.539 120.584 120.300 -0.425 0.000 2.307 220 Y HA 0.564 5.115 4.550 0.002 0.000 0.324 220 Y C 1.137 176.905 175.900 -0.220 0.000 1.238 220 Y CA 0.673 58.550 58.100 -0.373 0.000 1.280 220 Y CB 1.792 39.898 38.460 -0.590 0.000 1.248 220 Y HN 0.532 nan 8.280 nan 0.000 0.508 221 G N -0.650 108.287 108.800 0.228 0.000 2.428 221 G HA2 0.537 4.498 3.960 0.002 0.000 0.305 221 G HA3 0.537 4.498 3.960 0.002 0.000 0.305 221 G C -1.173 173.915 174.900 0.312 0.000 1.260 221 G CA -0.171 45.099 45.100 0.282 0.000 0.853 221 G HN 0.950 nan 8.290 nan 0.000 0.480 222 G N -1.679 107.228 108.800 0.179 0.000 2.616 222 G HA2 0.871 4.832 3.960 0.002 0.000 0.294 222 G HA3 0.871 4.832 3.960 0.002 0.000 0.294 222 G C -0.961 173.861 174.900 -0.130 0.000 1.489 222 G CA 0.610 45.736 45.100 0.044 0.000 0.836 222 G HN 1.945 nan 8.290 nan 0.000 0.527 223 A N 0.251 122.831 122.820 -0.401 0.000 2.527 223 A HA 0.947 5.268 4.320 0.002 0.000 0.293 223 A C -0.887 176.394 177.584 -0.506 0.000 1.117 223 A CA -0.622 51.224 52.037 -0.317 0.000 0.723 223 A CB 2.229 21.113 19.000 -0.194 0.000 1.313 223 A HN 0.904 nan 8.150 nan 0.000 0.411 224 E N 1.317 121.411 120.200 -0.176 0.000 2.317 224 E HA 0.508 4.859 4.350 0.002 0.000 0.270 224 E C -1.811 174.812 176.600 0.039 0.000 0.899 224 E CA -0.345 56.039 56.400 -0.027 0.000 0.814 224 E CB 0.944 30.767 29.700 0.204 0.000 1.296 224 E HN 0.631 nan 8.360 nan 0.000 0.404 225 L N 3.120 124.355 121.223 0.021 0.000 2.322 225 L HA 0.804 5.145 4.340 0.002 0.000 0.279 225 L C 0.516 177.415 176.870 0.049 0.000 1.036 225 L CA -0.800 54.064 54.840 0.041 0.000 0.807 225 L CB 1.756 43.823 42.059 0.013 0.000 1.226 225 L HN 0.647 nan 8.230 nan 0.000 0.433 226 G N 2.158 111.015 108.800 0.096 0.000 2.659 226 G HA2 0.654 4.615 3.960 0.002 0.000 0.296 226 G HA3 0.654 4.615 3.960 0.002 0.000 0.296 226 G C -2.188 172.803 174.900 0.152 0.000 1.369 226 G CA -0.378 44.803 45.100 0.135 0.000 0.937 226 G HN 0.331 nan 8.290 nan 0.000 0.485 227 L N 1.358 122.665 121.223 0.140 0.000 2.470 227 L HA 0.817 5.158 4.340 0.002 0.000 0.268 227 L C -0.187 176.820 176.870 0.229 0.000 0.964 227 L CA -0.581 54.345 54.840 0.144 0.000 0.839 227 L CB 2.051 44.149 42.059 0.064 0.000 1.276 227 L HN 0.900 nan 8.230 nan 0.000 0.403 228 S N 3.356 119.192 115.700 0.227 0.000 2.595 228 S HA 0.839 5.310 4.470 0.002 0.000 0.281 228 S C -1.403 173.333 174.600 0.227 0.000 1.117 228 S CA -0.646 57.698 58.200 0.240 0.000 0.873 228 S CB 1.945 65.254 63.200 0.182 0.000 1.108 228 S HN 0.649 nan 8.310 nan 0.000 0.477 229 Y N 1.348 121.681 120.300 0.056 0.000 2.482 229 Y HA 0.502 5.053 4.550 0.002 0.000 0.334 229 Y C -2.810 173.107 175.900 0.028 0.000 1.091 229 Y CA -1.817 56.300 58.100 0.028 0.000 1.027 229 Y CB 2.357 40.833 38.460 0.027 0.000 1.306 229 Y HN 0.608 nan 8.280 nan 0.000 0.446 230 P HA 0.084 nan 4.420 nan 0.000 0.261 230 P C 0.604 177.853 177.300 -0.085 0.000 1.203 230 P CA 0.744 63.691 63.100 -0.255 0.000 0.767 230 P CB 0.920 32.403 31.700 -0.362 0.000 0.785 231 I N 2.170 122.746 120.570 0.011 0.000 2.333 231 I HA -0.071 4.100 4.170 0.002 0.000 0.246 231 I C 1.622 177.752 176.117 0.022 0.000 1.106 231 I CA 1.550 62.881 61.300 0.052 0.000 1.411 231 I CB -0.008 38.034 38.000 0.069 0.000 1.082 231 I HN 0.487 nan 8.210 nan 0.000 0.420 232 T N -3.585 110.969 114.554 0.000 0.000 2.618 232 T HA 0.254 4.605 4.350 0.002 0.000 0.293 232 T C 0.608 175.275 174.700 -0.055 0.000 1.093 232 T CA -0.797 61.299 62.100 -0.007 0.000 1.061 232 T CB 1.221 70.111 68.868 0.038 0.000 1.498 232 T HN -0.117 nan 8.240 nan 0.000 0.494 233 K N -0.112 120.248 120.400 -0.067 0.000 2.103 233 K HA -0.134 4.187 4.320 0.002 0.000 0.207 233 K C 1.546 177.902 176.600 -0.405 0.000 1.048 233 K CA 2.058 58.203 56.287 -0.237 0.000 0.930 233 K CB -0.342 32.003 32.500 -0.259 0.000 0.716 233 K HN 0.610 nan 8.250 nan 0.000 0.444 234 H N -1.667 117.389 119.070 -0.024 0.000 3.058 234 H HA 0.188 4.745 4.556 0.002 0.000 0.258 234 H C -0.414 174.908 175.328 -0.009 0.000 1.015 234 H CA -0.248 55.789 56.048 -0.018 0.000 1.210 234 H CB 1.011 30.764 29.762 -0.016 0.000 1.481 234 H HN -0.176 nan 8.280 nan 0.000 0.492 235 V N 1.649 121.619 119.914 0.092 0.000 2.555 235 V HA 0.474 4.595 4.120 0.002 0.000 0.302 235 V C -0.190 175.932 176.094 0.045 0.000 1.038 235 V CA -0.948 61.394 62.300 0.071 0.000 0.887 235 V CB 2.278 34.148 31.823 0.078 0.000 0.991 235 V HN 0.208 nan 8.190 nan 0.000 0.434 236 R N 2.502 123.037 120.500 0.057 0.000 2.803 236 R HA 0.666 5.007 4.340 0.002 0.000 0.276 236 R C -1.240 175.135 176.300 0.125 0.000 0.978 236 R CA -1.011 55.128 56.100 0.066 0.000 0.939 236 R CB 2.116 32.439 30.300 0.038 0.000 1.179 236 R HN 0.556 nan 8.270 nan 0.000 0.472 237 L N 2.312 123.625 121.223 0.151 0.000 2.319 237 L HA 0.281 4.622 4.340 0.002 0.000 0.280 237 L C -1.344 175.666 176.870 0.232 0.000 1.099 237 L CA 0.014 54.958 54.840 0.173 0.000 0.828 237 L CB 0.318 42.469 42.059 0.153 0.000 1.150 237 L HN 0.510 nan 8.230 nan 0.000 0.442 238 Y N 3.673 124.005 120.300 0.053 0.000 2.391 238 Y HA 0.619 5.170 4.550 0.002 0.000 0.341 238 Y C -0.796 175.105 175.900 0.001 0.000 0.965 238 Y CA -0.903 57.205 58.100 0.013 0.000 1.067 238 Y CB 1.796 40.242 38.460 -0.023 0.000 1.199 238 Y HN 0.669 nan 8.280 nan 0.000 0.450 239 T N 6.668 120.969 114.554 -0.421 0.000 2.807 239 T HA 0.387 4.738 4.350 0.002 0.000 0.279 239 T C -1.159 173.114 174.700 -0.712 0.000 0.993 239 T CA -0.654 61.185 62.100 -0.435 0.000 0.970 239 T CB 1.334 70.101 68.868 -0.170 0.000 0.950 239 T HN 0.669 nan 8.240 nan 0.000 0.441 240 Q N 2.093 121.541 119.800 -0.586 0.000 2.394 240 Q HA 0.720 5.061 4.340 0.002 0.000 0.273 240 Q C -1.885 174.031 176.000 -0.140 0.000 1.089 240 Q CA -0.799 54.749 55.803 -0.426 0.000 0.812 240 Q CB 1.982 30.442 28.738 -0.463 0.000 1.353 240 Q HN 0.474 nan 8.270 nan 0.000 0.438 241 V N 3.822 123.710 119.914 -0.043 0.000 2.498 241 V HA 0.238 4.359 4.120 0.002 0.000 0.283 241 V C -1.395 174.742 176.094 0.073 0.000 1.015 241 V CA -0.705 61.606 62.300 0.018 0.000 0.867 241 V CB 0.980 32.795 31.823 -0.013 0.000 1.025 241 V HN 0.726 nan 8.190 nan 0.000 0.441 242 Y N 3.214 123.534 120.300 0.033 0.000 2.334 242 Y HA 0.718 5.269 4.550 0.002 0.000 0.328 242 Y C 0.361 176.277 175.900 0.028 0.000 1.130 242 Y CA 0.081 58.216 58.100 0.058 0.000 1.163 242 Y CB 1.857 40.385 38.460 0.114 0.000 1.207 242 Y HN 0.590 nan 8.280 nan 0.000 0.471 243 S N 3.954 119.439 115.700 -0.358 0.000 2.572 243 S HA 0.799 5.270 4.470 0.002 0.000 0.274 243 S C -0.527 173.942 174.600 -0.218 0.000 1.150 243 S CA 0.333 58.447 58.200 -0.142 0.000 0.944 243 S CB 0.696 63.825 63.200 -0.118 0.000 1.071 243 S HN 1.653 nan 8.310 nan 0.000 0.479 244 G N 2.851 111.637 108.800 -0.025 0.000 2.362 244 G HA2 0.030 3.991 3.960 0.002 0.000 0.517 244 G HA3 0.030 3.991 3.960 0.002 0.000 0.517 244 G C -1.775 173.188 174.900 0.105 0.000 1.256 244 G CA -0.778 44.341 45.100 0.031 0.000 1.027 244 G HN 0.729 nan 8.290 nan 0.000 0.491 245 Y N 0.528 120.935 120.300 0.178 0.000 2.300 245 Y HA 0.444 4.995 4.550 0.002 0.000 0.328 245 Y C 1.595 177.627 175.900 0.220 0.000 1.270 245 Y CA 1.098 59.288 58.100 0.151 0.000 1.352 245 Y CB 1.317 39.888 38.460 0.186 0.000 1.286 245 Y HN 2.136 nan 8.280 nan 0.000 0.536 246 G N 0.923 109.867 108.800 0.239 0.000 2.160 246 G HA2 -0.299 3.662 3.960 0.002 0.000 0.244 246 G HA3 -0.299 3.662 3.960 0.002 0.000 0.244 246 G C 0.987 175.930 174.900 0.072 0.000 1.022 246 G CA 0.431 45.635 45.100 0.174 0.000 0.741 246 G HN 0.734 nan 8.290 nan 0.000 0.508 247 E N -0.008 120.088 120.200 -0.173 0.000 2.051 247 E HA -0.024 4.327 4.350 0.002 0.000 0.192 247 E C 1.624 178.022 176.600 -0.337 0.000 0.991 247 E CA 1.526 57.565 56.400 -0.601 0.000 0.799 247 E CB -0.022 29.192 29.700 -0.810 0.000 0.748 247 E HN 0.881 nan 8.360 nan 0.000 0.449 248 S N -1.908 113.513 115.700 -0.466 0.000 2.667 248 S HA 0.294 4.765 4.470 0.002 0.000 0.292 248 S C 0.985 175.457 174.600 -0.214 0.000 1.126 248 S CA -0.893 57.024 58.200 -0.472 0.000 0.881 248 S CB 1.087 63.569 63.200 -1.198 0.000 1.132 248 S HN 0.156 nan 8.310 nan 0.000 0.492 249 L N 0.361 121.512 121.223 -0.120 0.000 2.017 249 L HA -0.036 4.305 4.340 0.002 0.000 0.208 249 L C 2.350 179.200 176.870 -0.033 0.000 1.073 249 L CA 1.200 55.990 54.840 -0.084 0.000 0.745 249 L CB -0.487 41.533 42.059 -0.066 0.000 0.894 249 L HN 0.746 nan 8.230 nan 0.000 0.432 250 I N -0.123 120.403 120.570 -0.075 0.000 2.850 250 I HA -0.229 3.942 4.170 0.002 0.000 0.266 250 I C 0.864 176.911 176.117 -0.116 0.000 1.257 250 I CA 1.523 62.785 61.300 -0.063 0.000 1.465 250 I CB -0.363 37.599 38.000 -0.065 0.000 1.091 250 I HN 0.210 nan 8.210 nan 0.000 0.467 251 D N -1.753 118.557 120.400 -0.150 0.000 2.538 251 D HA 0.013 4.654 4.640 0.002 0.000 0.231 251 D C 1.519 177.750 176.300 -0.116 0.000 1.229 251 D CA -0.036 53.876 54.000 -0.147 0.000 0.828 251 D CB -0.206 40.517 40.800 -0.129 0.000 1.035 251 D HN 0.456 nan 8.370 nan 0.000 0.495 252 Y N 1.769 121.937 120.300 -0.221 0.000 2.256 252 Y HA -0.163 4.388 4.550 0.002 0.000 0.288 252 Y C 0.994 176.663 175.900 -0.385 0.000 1.155 252 Y CA 1.417 59.373 58.100 -0.241 0.000 1.203 252 Y CB -1.020 37.256 38.460 -0.307 0.000 0.980 252 Y HN 0.002 nan 8.280 nan 0.000 0.530 253 N N -1.442 116.429 118.700 -1.382 0.000 2.275 253 N HA 0.115 4.856 4.740 0.002 0.000 0.236 253 N C -0.817 174.376 175.510 -0.530 0.000 1.154 253 N CA -0.478 51.543 53.050 -1.714 0.000 0.866 253 N CB -0.005 37.218 38.487 -2.107 0.000 1.093 253 N HN 0.233 nan 8.380 nan 0.000 0.515 254 F N 1.525 121.211 119.950 -0.440 0.000 2.520 254 F HA 0.473 5.001 4.527 0.002 0.000 0.322 254 F C -0.623 174.878 175.800 -0.498 0.000 1.103 254 F CA -1.240 56.547 58.000 -0.354 0.000 0.926 254 F CB 1.630 40.446 39.000 -0.306 0.000 1.154 254 F HN -0.088 nan 8.300 nan 0.000 0.453 255 N N 3.653 121.578 118.700 -1.292 0.000 2.492 255 N HA 0.620 5.361 4.740 0.002 0.000 0.289 255 N C -1.728 173.159 175.510 -1.038 0.000 1.133 255 N CA -0.147 52.144 53.050 -1.266 0.000 0.961 255 N CB 1.026 38.767 38.487 -1.244 0.000 1.186 255 N HN 0.703 nan 8.380 nan 0.000 0.493 256 Q N -0.507 118.981 119.800 -0.521 0.000 2.791 256 Q HA 0.284 4.625 4.340 0.002 0.000 0.280 256 Q C -1.781 174.180 176.000 -0.064 0.000 0.928 256 Q CA -1.029 54.597 55.803 -0.294 0.000 0.819 256 Q CB 0.540 29.169 28.738 -0.182 0.000 1.552 256 Q HN 0.387 nan 8.270 nan 0.000 0.410 257 T N 1.549 116.089 114.554 -0.024 0.000 2.786 257 T HA 0.575 4.926 4.350 0.002 0.000 0.283 257 T C -1.104 173.644 174.700 0.080 0.000 0.992 257 T CA -0.576 61.548 62.100 0.040 0.000 0.954 257 T CB 1.029 69.894 68.868 -0.005 0.000 0.934 257 T HN 0.454 nan 8.240 nan 0.000 0.440 258 R N 2.807 123.395 120.500 0.147 0.000 2.409 258 R HA 0.669 5.010 4.340 0.002 0.000 0.313 258 R C -1.334 175.041 176.300 0.125 0.000 0.953 258 R CA -0.533 55.657 56.100 0.149 0.000 0.849 258 R CB 1.386 31.807 30.300 0.201 0.000 1.171 258 R HN 0.465 nan 8.270 nan 0.000 0.458 259 V N 4.021 123.983 119.914 0.079 0.000 2.483 259 V HA 0.912 5.033 4.120 0.002 0.000 0.295 259 V C -0.481 175.638 176.094 0.043 0.000 1.035 259 V CA -0.093 62.231 62.300 0.041 0.000 0.896 259 V CB 1.602 33.436 31.823 0.019 0.000 0.986 259 V HN 0.909 nan 8.190 nan 0.000 0.447 260 G N 4.328 113.131 108.800 0.004 0.000 2.690 260 G HA2 0.676 4.637 3.960 0.002 0.000 0.293 260 G HA3 0.676 4.637 3.960 0.002 0.000 0.293 260 G C -1.962 172.913 174.900 -0.043 0.000 1.399 260 G CA -0.541 44.569 45.100 0.017 0.000 0.890 260 G HN 0.923 nan 8.290 nan 0.000 0.485 261 V N 0.044 119.973 119.914 0.025 0.000 2.733 261 V HA 0.965 5.086 4.120 0.002 0.000 0.306 261 V C 0.530 176.696 176.094 0.120 0.000 1.084 261 V CA 0.459 62.771 62.300 0.019 0.000 0.905 261 V CB 1.340 33.181 31.823 0.031 0.000 1.010 261 V HN 1.609 nan 8.190 nan 0.000 0.424 262 G N 2.477 111.349 108.800 0.120 0.000 2.510 262 G HA2 0.652 4.613 3.960 0.002 0.000 0.277 262 G HA3 0.652 4.613 3.960 0.002 0.000 0.277 262 G C -1.071 173.954 174.900 0.209 0.000 1.223 262 G CA 0.231 45.446 45.100 0.192 0.000 0.887 262 G HN 1.322 nan 8.290 nan 0.000 0.485 263 V N -1.937 118.106 119.914 0.215 0.000 2.850 263 V HA 0.926 5.047 4.120 0.002 0.000 0.315 263 V C -0.078 176.153 176.094 0.229 0.000 1.064 263 V CA -0.782 61.636 62.300 0.198 0.000 0.979 263 V CB 1.744 33.652 31.823 0.142 0.000 1.039 263 V HN 1.180 nan 8.190 nan 0.000 0.452 264 M N 2.191 121.890 119.600 0.165 0.000 2.531 264 M HA 0.545 5.026 4.480 0.002 0.000 0.286 264 M C -1.235 175.108 176.300 0.072 0.000 1.232 264 M CA -0.705 54.663 55.300 0.114 0.000 0.877 264 M CB 2.385 34.974 32.600 -0.018 0.000 1.726 264 M HN 0.762 nan 8.290 nan 0.000 0.463 265 L N 1.156 122.415 121.223 0.060 0.000 2.496 265 L HA 0.263 4.604 4.340 0.002 0.000 0.189 265 L C 0.814 177.704 176.870 0.034 0.000 1.308 265 L CA -0.195 54.678 54.840 0.055 0.000 0.912 265 L CB -0.480 41.614 42.059 0.058 0.000 1.148 265 L HN 0.769 nan 8.230 nan 0.000 0.537 266 N N 0.199 118.919 118.700 0.034 0.000 2.509 266 N HA 0.121 4.862 4.740 0.002 0.000 0.287 266 N C -1.151 174.357 175.510 -0.003 0.000 1.121 266 N CA -0.315 52.750 53.050 0.026 0.000 0.977 266 N CB 2.199 40.716 38.487 0.050 0.000 1.167 266 N HN 0.119 nan 8.380 nan 0.000 0.476 267 D N 0.082 120.479 120.400 -0.005 0.000 2.569 267 D HA 0.217 4.858 4.640 0.002 0.000 0.266 267 D C 1.478 177.817 176.300 0.066 0.000 1.164 267 D CA -0.566 53.423 54.000 -0.018 0.000 1.071 267 D CB 1.302 42.079 40.800 -0.038 0.000 1.183 267 D HN 0.344 nan 8.370 nan 0.000 0.613 268 L N -0.352 120.930 121.223 0.098 0.000 2.191 268 L HA 0.128 4.469 4.340 0.002 0.000 0.212 268 L C 0.593 177.620 176.870 0.262 0.000 1.103 268 L CA 1.085 55.991 54.840 0.110 0.000 0.769 268 L CB -1.508 40.566 42.059 0.026 0.000 0.908 268 L HN 0.357 nan 8.230 nan 0.000 0.438 269 F N 0.000 119.947 119.950 -0.005 0.000 2.286 269 F HA 0.000 4.528 4.527 0.002 0.000 0.279 269 F CA 0.000 58.039 58.000 0.064 0.000 1.383 269 F CB 0.000 39.061 39.000 0.102 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574