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 1yfy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTYGAPFNF PRWIDEHAHL LKPPVGNRQV WQDSDFIVTV VGGPNHRTDY DATA SEQUENCE HDDPLEEFFY QLRGNAYLNL WVDGRRERAD LKEGDIFLLP PHVRHSPQRP DATA SEQUENCE EAGSACLVIE RQRPAGMLDG FEWYCDACGH LVHRVEVQLK SIVTDLPPLF DATA SEQUENCE ESFYASEDKR RCPHCGQVHP GRAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 L N 1.701 122.861 121.223 -0.105 0.000 2.998 2 L HA 0.227 4.594 4.340 0.046 0.000 0.234 2 L C 0.802 177.556 176.870 -0.193 0.000 1.350 2 L CA -0.175 54.584 54.840 -0.135 0.000 1.202 2 L CB -0.696 41.330 42.059 -0.055 0.000 1.583 2 L HN 0.931 nan 8.230 nan 0.000 0.456 3 T N -0.706 113.668 114.554 -0.300 0.000 2.759 3 T HA -0.315 4.062 4.350 0.046 0.000 0.247 3 T C 0.873 175.443 174.700 -0.217 0.000 1.131 3 T CA 2.132 64.023 62.100 -0.347 0.000 1.135 3 T CB -0.607 67.885 68.868 -0.626 0.000 0.825 3 T HN 0.362 nan 8.240 nan 0.000 0.483 4 Y N 2.467 122.727 120.300 -0.067 0.000 2.706 4 Y HA 0.462 5.039 4.550 0.046 0.000 0.362 4 Y C 1.699 177.674 175.900 0.125 0.000 1.107 4 Y CA -0.647 57.422 58.100 -0.050 0.000 1.477 4 Y CB -1.258 36.877 38.460 -0.542 0.000 1.326 4 Y HN 0.514 nan 8.280 nan 0.000 0.499 5 G N 0.557 109.474 108.800 0.195 0.000 2.682 5 G HA2 -0.039 3.948 3.960 0.046 0.000 0.256 5 G HA3 -0.039 3.948 3.960 0.046 0.000 0.256 5 G C 0.153 175.167 174.900 0.190 0.000 1.333 5 G CA -0.373 44.848 45.100 0.202 0.000 0.904 5 G HN 0.768 nan 8.290 nan 0.000 0.569 6 A N -0.344 122.598 122.820 0.204 0.000 2.326 6 A HA 0.926 5.273 4.320 0.046 0.000 0.303 6 A C -1.797 175.930 177.584 0.238 0.000 1.164 6 A CA -0.389 51.746 52.037 0.165 0.000 0.929 6 A CB 0.052 19.123 19.000 0.120 0.000 1.363 6 A HN 0.824 nan 8.150 nan 0.000 0.498 7 P HA 0.513 nan 4.420 nan 0.000 0.272 7 P C -1.069 176.345 177.300 0.191 0.000 1.230 7 P CA 0.320 63.474 63.100 0.090 0.000 0.788 7 P CB 0.221 31.936 31.700 0.024 0.000 0.949 8 F N -1.852 118.140 119.950 0.071 0.000 2.678 8 F HA 0.395 4.949 4.527 0.045 0.000 0.308 8 F C -0.868 174.969 175.800 0.063 0.000 1.118 8 F CA -1.357 56.679 58.000 0.060 0.000 0.959 8 F CB 0.914 39.941 39.000 0.045 0.000 1.305 8 F HN 0.117 nan 8.300 nan 0.000 0.443 9 N N 2.237 121.165 118.700 0.380 0.000 2.447 9 N HA -0.030 4.737 4.740 0.046 0.000 0.263 9 N C 0.175 175.982 175.510 0.496 0.000 1.226 9 N CA 0.115 53.347 53.050 0.303 0.000 0.906 9 N CB 0.431 39.065 38.487 0.245 0.000 1.060 9 N HN 0.740 nan 8.380 nan 0.000 0.468 10 F N 6.666 126.682 119.950 0.110 0.000 2.187 10 F HA 0.203 4.757 4.527 0.045 0.000 0.295 10 F C -1.075 174.861 175.800 0.226 0.000 1.091 10 F CA -0.045 58.032 58.000 0.129 0.000 1.308 10 F CB -1.290 37.671 39.000 -0.064 0.000 1.030 10 F HN 0.501 nan 8.300 nan 0.000 0.487 11 P HA -0.193 nan 4.420 nan 0.000 0.214 11 P C 1.799 179.170 177.300 0.119 0.000 1.163 11 P CA 2.143 65.251 63.100 0.014 0.000 0.883 11 P CB -0.178 31.532 31.700 0.017 0.000 0.788 12 R N -1.280 119.331 120.500 0.185 0.000 2.143 12 R HA -0.244 4.123 4.340 0.046 0.000 0.239 12 R C 2.219 178.661 176.300 0.237 0.000 1.126 12 R CA 2.353 58.561 56.100 0.180 0.000 0.927 12 R CB -1.320 29.099 30.300 0.199 0.000 0.860 12 R HN 0.148 nan 8.270 nan 0.000 0.433 13 W N 1.192 122.591 121.300 0.164 0.000 2.290 13 W HA -0.283 4.404 4.660 0.045 0.000 0.328 13 W C 1.964 178.573 176.519 0.149 0.000 1.272 13 W CA 2.429 59.878 57.345 0.173 0.000 1.262 13 W CB -0.551 29.063 29.460 0.257 0.000 1.151 13 W HN 0.178 nan 8.180 nan 0.000 0.473 14 I N 0.292 121.068 120.570 0.343 0.000 2.194 14 I HA -0.376 3.821 4.170 0.046 0.000 0.246 14 I C 2.157 178.234 176.117 -0.068 0.000 1.093 14 I CA 1.957 63.289 61.300 0.055 0.000 1.355 14 I CB -0.731 37.237 38.000 -0.053 0.000 1.046 14 I HN 0.013 nan 8.210 nan 0.000 0.413 15 D N 0.544 120.935 120.400 -0.015 0.000 2.144 15 D HA -0.162 4.505 4.640 0.046 0.000 0.199 15 D C 2.092 178.353 176.300 -0.065 0.000 0.984 15 D CA 1.242 55.223 54.000 -0.032 0.000 0.834 15 D CB -0.109 40.691 40.800 0.000 0.000 0.955 15 D HN 0.496 nan 8.370 nan 0.000 0.465 16 E N -0.052 120.097 120.200 -0.084 0.000 2.028 16 E HA -0.121 4.256 4.350 0.046 0.000 0.190 16 E C 1.012 177.400 176.600 -0.353 0.000 0.984 16 E CA 0.700 56.995 56.400 -0.175 0.000 0.800 16 E CB -0.189 29.382 29.700 -0.216 0.000 0.758 16 E HN 0.414 nan 8.360 nan 0.000 0.448 17 H N -0.077 118.652 119.070 -0.569 0.000 2.749 17 H HA 0.248 4.832 4.556 0.046 0.000 0.306 17 H C 1.028 175.991 175.328 -0.609 0.000 1.091 17 H CA 0.315 55.900 56.048 -0.771 0.000 1.180 17 H CB -0.031 29.113 29.762 -1.030 0.000 1.349 17 H HN 0.174 nan 8.280 nan 0.000 0.570 18 A N 0.203 122.844 122.820 -0.298 0.000 2.067 18 A HA -0.175 4.173 4.320 0.046 0.000 0.219 18 A C 1.719 179.228 177.584 -0.126 0.000 1.158 18 A CA 1.373 53.312 52.037 -0.163 0.000 0.661 18 A CB -0.541 18.415 19.000 -0.073 0.000 0.801 18 A HN 0.740 nan 8.150 nan 0.000 0.452 19 H N -2.194 116.815 119.070 -0.101 0.000 2.548 19 H HA 0.351 4.935 4.556 0.046 0.000 0.265 19 H C 1.126 176.415 175.328 -0.066 0.000 0.969 19 H CA 0.501 56.501 56.048 -0.079 0.000 1.155 19 H CB -0.303 29.406 29.762 -0.088 0.000 1.394 19 H HN 0.333 nan 8.280 nan 0.000 0.570 20 L N 0.895 121.918 121.223 -0.335 0.000 2.592 20 L HA 0.214 4.582 4.340 0.046 0.000 0.227 20 L C -0.116 176.701 176.870 -0.089 0.000 1.127 20 L CA -0.119 54.621 54.840 -0.167 0.000 0.884 20 L CB 0.113 42.038 42.059 -0.224 0.000 1.065 20 L HN 0.254 nan 8.230 nan 0.000 0.457 21 L N 1.272 122.445 121.223 -0.084 0.000 2.401 21 L HA 0.238 4.606 4.340 0.046 0.000 0.283 21 L C 0.020 176.885 176.870 -0.008 0.000 1.151 21 L CA 0.435 55.252 54.840 -0.039 0.000 0.942 21 L CB -0.351 41.684 42.059 -0.040 0.000 1.283 21 L HN 0.063 nan 8.230 nan 0.000 0.442 22 K N 3.132 123.533 120.400 0.002 0.000 2.435 22 K HA 0.578 4.925 4.320 0.046 0.000 0.251 22 K C -2.527 174.088 176.600 0.025 0.000 0.954 22 K CA -1.932 54.365 56.287 0.016 0.000 0.820 22 K CB 2.623 35.132 32.500 0.016 0.000 1.292 22 K HN 0.057 nan 8.250 nan 0.000 0.436 23 P HA 0.013 nan 4.420 nan 0.000 0.271 23 P C -1.930 175.398 177.300 0.046 0.000 1.244 23 P CA -0.758 62.383 63.100 0.068 0.000 0.793 23 P CB 0.165 31.923 31.700 0.098 0.000 0.984 24 P HA 0.009 nan 4.420 nan 0.000 0.249 24 P C 0.422 177.794 177.300 0.120 0.000 1.229 24 P CA 0.698 63.870 63.100 0.119 0.000 0.788 24 P CB 0.230 32.016 31.700 0.144 0.000 1.072 25 V N -2.331 117.606 119.914 0.038 0.000 3.455 25 V HA 0.352 4.499 4.120 0.046 0.000 0.250 25 V C 1.843 177.967 176.094 0.049 0.000 1.230 25 V CA 0.529 62.855 62.300 0.043 0.000 1.105 25 V CB -1.062 30.736 31.823 -0.041 0.000 0.850 25 V HN 0.211 nan 8.190 nan 0.000 0.461 26 G N 1.782 110.603 108.800 0.035 0.000 2.186 26 G HA2 -0.314 3.673 3.960 0.046 0.000 0.266 26 G HA3 -0.314 3.673 3.960 0.046 0.000 0.266 26 G C 0.347 175.265 174.900 0.031 0.000 0.982 26 G CA 0.750 45.871 45.100 0.034 0.000 0.670 26 G HN 0.514 nan 8.290 nan 0.000 0.533 27 N N -0.027 118.690 118.700 0.028 0.000 2.253 27 N HA 0.399 5.167 4.740 0.046 0.000 0.250 27 N C 0.700 176.234 175.510 0.041 0.000 1.292 27 N CA 0.829 53.902 53.050 0.039 0.000 0.871 27 N CB 0.046 38.550 38.487 0.029 0.000 1.013 27 N HN 0.568 nan 8.380 nan 0.000 0.457 28 R N 0.266 120.804 120.500 0.064 0.000 3.730 28 R HA -0.053 4.314 4.340 0.046 0.000 0.303 28 R C -1.652 174.739 176.300 0.153 0.000 0.745 28 R CA -0.006 56.147 56.100 0.088 0.000 1.050 28 R CB -1.108 29.230 30.300 0.063 0.000 1.468 28 R HN 0.662 nan 8.270 nan 0.000 0.461 29 Q N 3.250 123.114 119.800 0.106 0.000 2.304 29 Q HA 0.254 4.621 4.340 0.046 0.000 0.260 29 Q C 0.521 176.558 176.000 0.062 0.000 0.965 29 Q CA -0.036 55.815 55.803 0.080 0.000 0.898 29 Q CB 1.217 29.993 28.738 0.062 0.000 1.196 29 Q HN 0.509 nan 8.270 nan 0.000 0.402 30 V N 4.317 124.172 119.914 -0.099 0.000 2.255 30 V HA -0.062 4.086 4.120 0.046 0.000 0.243 30 V C 0.547 176.401 176.094 -0.401 0.000 1.038 30 V CA 0.944 62.967 62.300 -0.460 0.000 1.008 30 V CB -0.186 31.025 31.823 -1.020 0.000 0.645 30 V HN 0.693 nan 8.190 nan 0.000 0.449 31 W N 0.732 121.955 121.300 -0.128 0.000 2.632 31 W HA 0.539 5.226 4.660 0.045 0.000 0.328 31 W C -0.308 176.162 176.519 -0.082 0.000 1.044 31 W CA -0.772 56.503 57.345 -0.116 0.000 1.225 31 W CB 1.256 30.545 29.460 -0.285 0.000 1.396 31 W HN 0.206 nan 8.180 nan 0.000 0.499 32 Q N 1.236 121.169 119.800 0.223 0.000 2.212 32 Q HA 0.113 4.480 4.340 0.046 0.000 0.238 32 Q C 0.105 176.196 176.000 0.151 0.000 0.955 32 Q CA -0.256 55.637 55.803 0.150 0.000 0.906 32 Q CB 0.906 29.723 28.738 0.132 0.000 1.215 32 Q HN 0.475 nan 8.270 nan 0.000 0.478 33 D N 0.636 121.103 120.400 0.111 0.000 2.704 33 D HA -0.152 4.516 4.640 0.046 0.000 0.232 33 D C -0.065 176.311 176.300 0.128 0.000 1.183 33 D CA 1.178 55.242 54.000 0.106 0.000 0.647 33 D CB -1.074 39.792 40.800 0.110 0.000 1.013 33 D HN 0.568 nan 8.370 nan 0.000 0.415 34 S N -1.325 114.413 115.700 0.064 0.000 2.721 34 S HA 0.552 5.049 4.470 0.046 0.000 0.296 34 S C 0.731 175.326 174.600 -0.009 0.000 1.093 34 S CA -0.338 57.869 58.200 0.012 0.000 0.959 34 S CB 2.482 65.527 63.200 -0.258 0.000 1.301 34 S HN 0.008 nan 8.310 nan 0.000 0.550 35 D N -1.094 119.265 120.400 -0.067 0.000 2.716 35 D HA 0.297 4.965 4.640 0.046 0.000 0.273 35 D C -0.384 175.865 176.300 -0.085 0.000 1.024 35 D CA -0.304 53.624 54.000 -0.120 0.000 0.944 35 D CB -0.096 40.554 40.800 -0.250 0.000 1.186 35 D HN 0.452 nan 8.370 nan 0.000 0.485 36 F N 1.201 121.094 119.950 -0.095 0.000 2.456 36 F HA 0.314 4.868 4.527 0.045 0.000 0.358 36 F C 0.394 176.152 175.800 -0.069 0.000 1.095 36 F CA -0.390 57.556 58.000 -0.090 0.000 1.216 36 F CB 0.903 39.824 39.000 -0.132 0.000 1.125 36 F HN -0.099 nan 8.300 nan 0.000 0.549 37 I N 5.314 125.992 120.570 0.181 0.000 2.347 37 I HA 0.159 4.357 4.170 0.046 0.000 0.283 37 I C -0.826 175.338 176.117 0.079 0.000 1.058 37 I CA -0.560 60.801 61.300 0.102 0.000 1.202 37 I CB 0.848 38.895 38.000 0.077 0.000 1.386 37 I HN 0.179 nan 8.210 nan 0.000 0.475 38 V N 5.561 125.526 119.914 0.084 0.000 2.322 38 V HA 0.203 4.350 4.120 0.046 0.000 0.258 38 V C 0.734 176.830 176.094 0.003 0.000 1.074 38 V CA -0.306 62.017 62.300 0.038 0.000 0.909 38 V CB 0.437 32.286 31.823 0.044 0.000 1.090 38 V HN 0.800 nan 8.190 nan 0.000 0.486 39 T N 1.877 116.449 114.554 0.031 0.000 2.952 39 T HA 0.795 5.172 4.350 0.046 0.000 0.286 39 T C -0.593 174.172 174.700 0.108 0.000 1.024 39 T CA -0.831 61.307 62.100 0.062 0.000 1.029 39 T CB 2.173 71.074 68.868 0.055 0.000 1.094 39 T HN 0.188 nan 8.240 nan 0.000 0.515 40 V N 1.782 121.800 119.914 0.173 0.000 2.488 40 V HA 0.449 4.596 4.120 0.046 0.000 0.293 40 V C -0.531 175.650 176.094 0.146 0.000 1.027 40 V CA -0.823 61.608 62.300 0.220 0.000 0.862 40 V CB 1.626 33.705 31.823 0.425 0.000 1.008 40 V HN 0.924 nan 8.190 nan 0.000 0.428 41 V N 3.856 123.834 119.914 0.106 0.000 2.427 41 V HA 0.895 5.042 4.120 0.046 0.000 0.286 41 V C 0.770 176.899 176.094 0.059 0.000 1.034 41 V CA -0.070 62.278 62.300 0.079 0.000 0.893 41 V CB 1.476 33.352 31.823 0.088 0.000 0.982 41 V HN 0.897 nan 8.190 nan 0.000 0.452 42 G N 2.197 111.020 108.800 0.038 0.000 2.735 42 G HA2 0.774 4.762 3.960 0.046 0.000 0.301 42 G HA3 0.774 4.762 3.960 0.046 0.000 0.301 42 G C -0.290 174.624 174.900 0.023 0.000 1.279 42 G CA -0.353 44.759 45.100 0.021 0.000 1.019 42 G HN 1.029 nan 8.290 nan 0.000 0.497 43 G N -1.229 107.580 108.800 0.015 0.000 2.537 43 G HA2 0.686 4.673 3.960 0.046 0.000 0.323 43 G HA3 0.686 4.673 3.960 0.046 0.000 0.323 43 G C -3.012 171.897 174.900 0.015 0.000 1.207 43 G CA -1.341 43.770 45.100 0.017 0.000 0.976 43 G HN 0.472 nan 8.290 nan 0.000 0.487 44 P HA 0.233 nan 4.420 nan 0.000 0.290 44 P C -0.798 176.526 177.300 0.040 0.000 1.276 44 P CA -0.694 62.419 63.100 0.021 0.000 0.808 44 P CB 1.271 32.977 31.700 0.011 0.000 0.966 45 N N 1.459 120.188 118.700 0.048 0.000 2.430 45 N HA 0.159 4.926 4.740 0.046 0.000 0.298 45 N C -1.235 174.361 175.510 0.143 0.000 1.130 45 N CA -0.512 52.593 53.050 0.090 0.000 0.894 45 N CB 0.930 39.462 38.487 0.075 0.000 1.209 45 N HN 0.471 nan 8.380 nan 0.000 0.503 46 H N 1.332 120.445 119.070 0.072 0.000 2.632 46 H HA 0.355 4.937 4.556 0.044 0.000 0.258 46 H C -0.826 174.593 175.328 0.152 0.000 1.278 46 H CA -0.820 55.282 56.048 0.089 0.000 1.352 46 H CB 0.262 30.075 29.762 0.085 0.000 1.418 46 H HN 0.262 nan 8.280 nan 0.000 0.513 47 R N 2.397 123.053 120.500 0.259 0.000 2.534 47 R HA 0.166 4.534 4.340 0.046 0.000 0.301 47 R C 0.298 176.667 176.300 0.116 0.000 0.961 47 R CA -0.469 55.710 56.100 0.132 0.000 0.871 47 R CB 1.700 32.027 30.300 0.044 0.000 1.170 47 R HN 0.740 nan 8.270 nan 0.000 0.446 48 T N -2.794 111.836 114.554 0.127 0.000 3.209 48 T HA 0.128 4.505 4.350 0.046 0.000 0.295 48 T C -0.070 174.709 174.700 0.132 0.000 0.977 48 T CA -0.486 61.766 62.100 0.253 0.000 0.922 48 T CB -0.055 69.126 68.868 0.521 0.000 1.152 48 T HN 0.552 nan 8.240 nan 0.000 0.527 49 D N 0.098 120.321 120.400 -0.295 0.000 2.392 49 D HA 0.489 5.156 4.640 0.046 0.000 0.246 49 D C -1.309 174.628 176.300 -0.604 0.000 1.013 49 D CA -1.019 52.458 54.000 -0.872 0.000 0.993 49 D CB 0.709 40.734 40.800 -1.292 0.000 1.219 49 D HN 0.189 nan 8.370 nan 0.000 0.538 50 Y N -0.541 119.478 120.300 -0.469 0.000 2.332 50 Y HA 0.221 4.803 4.550 0.053 0.000 0.326 50 Y C -0.223 175.559 175.900 -0.196 0.000 0.978 50 Y CA -0.923 57.068 58.100 -0.182 0.000 1.205 50 Y CB 1.371 39.849 38.460 0.030 0.000 1.131 50 Y HN 0.490 nan 8.280 nan 0.000 0.462 51 H N 2.941 121.828 119.070 -0.305 0.000 2.683 51 H HA 0.073 4.656 4.556 0.046 0.000 0.339 51 H C -0.678 174.362 175.328 -0.479 0.000 1.081 51 H CA -0.026 55.703 56.048 -0.532 0.000 1.432 51 H CB 1.007 30.401 29.762 -0.614 0.000 1.462 51 H HN 0.694 nan 8.280 nan 0.000 0.557 52 D N 4.689 124.746 120.400 -0.572 0.000 2.863 52 D HA 0.037 4.704 4.640 0.046 0.000 0.323 52 D C -0.669 175.376 176.300 -0.424 0.000 1.286 52 D CA -0.593 53.202 54.000 -0.341 0.000 0.921 52 D CB -0.302 40.395 40.800 -0.173 0.000 1.024 52 D HN 0.495 nan 8.370 nan 0.000 0.505 53 D N 1.294 121.243 120.400 -0.752 0.000 2.493 53 D HA -0.032 4.635 4.640 0.046 0.000 0.240 53 D C -1.517 174.603 176.300 -0.300 0.000 1.142 53 D CA -1.353 52.342 54.000 -0.509 0.000 0.872 53 D CB 1.525 42.112 40.800 -0.356 0.000 1.173 53 D HN 0.187 nan 8.370 nan 0.000 0.467 54 P HA 0.093 nan 4.420 nan 0.000 0.255 54 P C -0.080 176.985 177.300 -0.393 0.000 1.248 54 P CA 0.283 63.114 63.100 -0.447 0.000 0.807 54 P CB 0.432 32.082 31.700 -0.083 0.000 1.150 55 L N -1.162 119.918 121.223 -0.238 0.000 2.277 55 L HA 0.444 4.811 4.340 0.046 0.000 0.254 55 L C 0.595 177.390 176.870 -0.125 0.000 1.044 55 L CA -1.340 53.412 54.840 -0.147 0.000 0.842 55 L CB 1.625 43.645 42.059 -0.065 0.000 1.422 55 L HN -0.273 nan 8.230 nan 0.000 0.422 56 E N 0.307 120.458 120.200 -0.082 0.000 2.392 56 E HA 0.262 4.640 4.350 0.046 0.000 0.256 56 E C -1.053 175.511 176.600 -0.061 0.000 1.145 56 E CA -0.148 56.208 56.400 -0.072 0.000 0.929 56 E CB 0.837 30.508 29.700 -0.047 0.000 0.998 56 E HN 0.363 nan 8.360 nan 0.000 0.442 57 E N 0.988 121.142 120.200 -0.077 0.000 2.290 57 E HA 0.282 4.659 4.350 0.046 0.000 0.274 57 E C -1.608 174.930 176.600 -0.102 0.000 0.889 57 E CA -0.551 55.760 56.400 -0.148 0.000 0.760 57 E CB 1.669 31.231 29.700 -0.229 0.000 1.206 57 E HN 0.276 nan 8.360 nan 0.000 0.419 58 F N 3.741 123.479 119.950 -0.353 0.000 2.508 58 F HA 0.695 5.250 4.527 0.046 0.000 0.325 58 F C -1.722 173.948 175.800 -0.216 0.000 1.090 58 F CA -0.602 57.317 58.000 -0.136 0.000 0.945 58 F CB 0.893 39.836 39.000 -0.096 0.000 1.156 58 F HN 0.382 nan 8.300 nan 0.000 0.463 59 F N 5.246 124.528 119.950 -1.113 0.000 2.601 59 F HA 0.441 4.996 4.527 0.047 0.000 0.309 59 F C -1.707 173.570 175.800 -0.873 0.000 1.089 59 F CA -1.172 56.345 58.000 -0.805 0.000 0.940 59 F CB 1.914 40.773 39.000 -0.236 0.000 1.273 59 F HN 0.455 nan 8.300 nan 0.000 0.450 60 Y N 2.651 122.730 120.300 -0.368 0.000 2.317 60 Y HA 0.289 4.866 4.550 0.045 0.000 0.325 60 Y C -0.657 175.240 175.900 -0.004 0.000 1.066 60 Y CA -1.991 56.028 58.100 -0.136 0.000 1.203 60 Y CB 1.307 39.785 38.460 0.030 0.000 1.127 60 Y HN 0.696 nan 8.280 nan 0.000 0.451 61 Q N 6.513 126.480 119.800 0.277 0.000 2.736 61 Q HA 0.188 4.555 4.340 0.046 0.000 0.234 61 Q C 0.558 176.520 176.000 -0.064 0.000 1.354 61 Q CA 0.434 56.291 55.803 0.089 0.000 0.891 61 Q CB -0.338 28.459 28.738 0.097 0.000 1.665 61 Q HN 0.978 nan 8.270 nan 0.000 0.563 62 L N 1.650 122.701 121.223 -0.287 0.000 1.991 62 L HA -0.231 4.136 4.340 0.046 0.000 0.221 62 L C 0.834 177.575 176.870 -0.216 0.000 1.079 62 L CA 1.892 56.468 54.840 -0.439 0.000 0.778 62 L CB -0.343 41.456 42.059 -0.433 0.000 0.893 62 L HN 0.617 nan 8.230 nan 0.000 0.437 63 R N -0.756 119.662 120.500 -0.137 0.000 2.515 63 R HA 0.595 4.962 4.340 0.046 0.000 0.291 63 R C -0.486 175.789 176.300 -0.041 0.000 1.046 63 R CA -0.038 56.015 56.100 -0.079 0.000 0.914 63 R CB 1.631 31.877 30.300 -0.090 0.000 1.191 63 R HN 0.178 nan 8.270 nan 0.000 0.435 64 G N 1.752 110.543 108.800 -0.016 0.000 2.373 64 G HA2 -0.079 3.909 3.960 0.046 0.000 0.634 64 G HA3 -0.079 3.909 3.960 0.046 0.000 0.634 64 G C -1.782 173.127 174.900 0.015 0.000 1.267 64 G CA -0.926 44.174 45.100 -0.000 0.000 1.008 64 G HN 0.632 nan 8.290 nan 0.000 0.497 65 N N -0.046 118.669 118.700 0.025 0.000 2.262 65 N HA 0.872 5.639 4.740 0.046 0.000 0.295 65 N C -0.101 175.442 175.510 0.054 0.000 1.161 65 N CA 0.341 53.415 53.050 0.039 0.000 0.767 65 N CB 2.063 40.573 38.487 0.039 0.000 1.499 65 N HN 1.840 nan 8.380 nan 0.000 0.476 66 A N 0.365 123.228 122.820 0.071 0.000 2.544 66 A HA 0.634 4.982 4.320 0.046 0.000 0.291 66 A C -2.123 175.538 177.584 0.129 0.000 1.055 66 A CA -0.716 51.368 52.037 0.078 0.000 0.651 66 A CB 0.907 19.913 19.000 0.010 0.000 1.296 66 A HN 0.676 nan 8.150 nan 0.000 0.431 67 Y N -1.898 118.381 120.300 -0.034 0.000 2.705 67 Y HA 0.886 5.462 4.550 0.043 0.000 0.332 67 Y C -1.344 174.520 175.900 -0.059 0.000 1.157 67 Y CA -1.790 56.270 58.100 -0.066 0.000 1.091 67 Y CB 1.244 39.663 38.460 -0.068 0.000 1.301 67 Y HN 0.530 nan 8.280 nan 0.000 0.488 68 L N 2.938 124.215 121.223 0.090 0.000 2.446 68 L HA 0.399 4.766 4.340 0.046 0.000 0.268 68 L C -1.100 175.827 176.870 0.095 0.000 0.975 68 L CA -0.788 54.061 54.840 0.015 0.000 0.848 68 L CB 1.564 43.608 42.059 -0.025 0.000 1.225 68 L HN 0.634 nan 8.230 nan 0.000 0.410 69 N N 4.420 123.166 118.700 0.076 0.000 2.530 69 N HA 0.724 5.491 4.740 0.046 0.000 0.273 69 N C -0.716 174.883 175.510 0.149 0.000 1.173 69 N CA -0.004 53.097 53.050 0.085 0.000 0.967 69 N CB 1.751 40.267 38.487 0.049 0.000 1.109 69 N HN 0.390 nan 8.380 nan 0.000 0.453 70 L N -0.703 120.561 121.223 0.068 0.000 2.600 70 L HA 0.552 4.919 4.340 0.046 0.000 0.257 70 L C -1.436 175.328 176.870 -0.176 0.000 1.048 70 L CA -1.024 53.883 54.840 0.112 0.000 0.869 70 L CB 1.341 43.479 42.059 0.132 0.000 1.482 70 L HN 0.377 nan 8.230 nan 0.000 0.408 71 W N 0.283 121.548 121.300 -0.059 0.000 2.318 71 W HA 0.579 5.235 4.660 -0.005 0.000 0.315 71 W C 0.885 177.368 176.519 -0.061 0.000 1.033 71 W CA -0.405 56.857 57.345 -0.139 0.000 1.275 71 W CB 1.555 30.844 29.460 -0.285 0.000 1.250 71 W HN 0.280 nan 8.180 nan 0.000 0.421 72 V N 2.813 122.797 119.914 0.116 0.000 2.244 72 V HA -0.245 3.903 4.120 0.046 0.000 0.244 72 V C 0.718 176.868 176.094 0.094 0.000 1.042 72 V CA 2.617 64.967 62.300 0.083 0.000 1.006 72 V CB 0.142 31.985 31.823 0.032 0.000 0.641 72 V HN 0.641 nan 8.190 nan 0.000 0.446 73 D N -2.468 117.993 120.400 0.101 0.000 2.486 73 D HA 0.360 5.027 4.640 0.046 0.000 0.243 73 D C 0.764 177.120 176.300 0.094 0.000 1.146 73 D CA 0.845 54.891 54.000 0.077 0.000 0.821 73 D CB 1.403 42.236 40.800 0.055 0.000 1.201 73 D HN 0.594 nan 8.370 nan 0.000 0.525 74 G N -0.498 108.409 108.800 0.179 0.000 3.216 74 G HA2 0.222 4.210 3.960 0.046 0.000 0.221 74 G HA3 0.222 4.210 3.960 0.046 0.000 0.221 74 G C 0.019 175.193 174.900 0.456 0.000 0.949 74 G CA -0.244 45.000 45.100 0.241 0.000 0.952 74 G HN 0.356 nan 8.290 nan 0.000 0.657 75 R N 1.010 121.694 120.500 0.306 0.000 2.437 75 R HA 0.840 5.208 4.340 0.046 0.000 0.310 75 R C 0.466 176.645 176.300 -0.202 0.000 0.955 75 R CA -0.636 55.523 56.100 0.098 0.000 0.851 75 R CB 0.401 30.720 30.300 0.032 0.000 1.161 75 R HN 0.439 nan 8.270 nan 0.000 0.446 76 R N 1.606 121.776 120.500 -0.551 0.000 2.697 76 R HA 0.131 4.498 4.340 0.046 0.000 0.265 76 R C -0.225 175.850 176.300 -0.376 0.000 1.009 76 R CA 0.481 56.108 56.100 -0.789 0.000 1.099 76 R CB 0.381 30.294 30.300 -0.645 0.000 0.965 76 R HN 0.785 nan 8.270 nan 0.000 0.428 77 E N 1.164 121.173 120.200 -0.319 0.000 2.296 77 E HA 0.428 4.805 4.350 0.046 0.000 0.224 77 E C -1.012 175.521 176.600 -0.111 0.000 0.949 77 E CA -0.982 55.317 56.400 -0.168 0.000 0.879 77 E CB 1.674 31.301 29.700 -0.121 0.000 1.922 77 E HN 0.451 nan 8.360 nan 0.000 0.437 78 R N 0.145 120.596 120.500 -0.082 0.000 2.868 78 R HA 0.529 4.896 4.340 0.046 0.000 0.262 78 R C -2.028 174.225 176.300 -0.079 0.000 1.163 78 R CA -0.226 55.849 56.100 -0.042 0.000 1.105 78 R CB 0.944 31.202 30.300 -0.070 0.000 1.270 78 R HN 0.519 nan 8.270 nan 0.000 0.437 79 A N 3.434 126.207 122.820 -0.078 0.000 2.305 79 A HA 0.467 4.815 4.320 0.046 0.000 0.322 79 A C -0.871 176.649 177.584 -0.107 0.000 1.187 79 A CA -0.654 51.269 52.037 -0.190 0.000 0.825 79 A CB 0.963 19.747 19.000 -0.361 0.000 1.164 79 A HN 0.737 nan 8.150 nan 0.000 0.498 80 D N 2.612 122.935 120.400 -0.130 0.000 2.280 80 D HA 0.280 4.948 4.640 0.046 0.000 0.236 80 D C -0.530 175.726 176.300 -0.073 0.000 1.082 80 D CA 0.024 53.991 54.000 -0.054 0.000 0.834 80 D CB 1.515 42.275 40.800 -0.067 0.000 1.100 80 D HN 0.427 nan 8.370 nan 0.000 0.486 81 L N 3.145 124.353 121.223 -0.025 0.000 2.389 81 L HA 0.197 4.565 4.340 0.046 0.000 0.265 81 L C 0.728 177.606 176.870 0.014 0.000 1.167 81 L CA -0.227 54.597 54.840 -0.025 0.000 1.045 81 L CB -0.064 41.982 42.059 -0.022 0.000 1.351 81 L HN 0.025 nan 8.230 nan 0.000 0.419 82 K N 1.937 122.340 120.400 0.005 0.000 2.270 82 K HA 0.074 4.422 4.320 0.046 0.000 0.276 82 K C 0.434 177.059 176.600 0.042 0.000 1.023 82 K CA -0.272 56.026 56.287 0.018 0.000 0.955 82 K CB 0.793 33.295 32.500 0.003 0.000 0.975 82 K HN 0.332 nan 8.250 nan 0.000 0.471 83 E N 1.659 121.885 120.200 0.043 0.000 2.653 83 E HA -0.180 4.197 4.350 0.046 0.000 0.264 83 E C 0.578 177.239 176.600 0.102 0.000 0.949 83 E CA 1.295 57.731 56.400 0.060 0.000 0.953 83 E CB 0.062 29.784 29.700 0.036 0.000 0.925 83 E HN 0.804 nan 8.360 nan 0.000 0.475 84 G N 3.713 112.624 108.800 0.185 0.000 2.199 84 G HA2 -0.227 3.761 3.960 0.046 0.000 0.254 84 G HA3 -0.227 3.761 3.960 0.046 0.000 0.254 84 G C -0.298 174.771 174.900 0.281 0.000 0.982 84 G CA 0.280 45.576 45.100 0.326 0.000 0.632 84 G HN 0.656 nan 8.290 nan 0.000 0.529 85 D N 1.178 121.686 120.400 0.181 0.000 2.312 85 D HA 0.636 5.303 4.640 0.046 0.000 0.248 85 D C 1.139 177.489 176.300 0.084 0.000 1.086 85 D CA 0.138 54.184 54.000 0.076 0.000 0.948 85 D CB 1.480 42.302 40.800 0.038 0.000 1.162 85 D HN 0.573 nan 8.370 nan 0.000 0.446 86 I N -1.956 118.615 120.570 0.001 0.000 3.108 86 I HA 0.834 5.031 4.170 0.046 0.000 0.312 86 I C -1.020 175.193 176.117 0.160 0.000 1.095 86 I CA -1.129 60.175 61.300 0.006 0.000 1.000 86 I CB 1.777 39.761 38.000 -0.027 0.000 1.229 86 I HN 0.377 nan 8.210 nan 0.000 0.454 87 F N 3.014 122.948 119.950 -0.027 0.000 2.714 87 F HA 0.572 5.126 4.527 0.045 0.000 0.313 87 F C -2.709 173.185 175.800 0.157 0.000 1.104 87 F CA -0.993 57.015 58.000 0.014 0.000 1.005 87 F CB 1.055 39.982 39.000 -0.121 0.000 1.268 87 F HN 0.568 nan 8.300 nan 0.000 0.449 88 L N 6.409 127.268 121.223 -0.607 0.000 2.305 88 L HA 0.679 5.047 4.340 0.046 0.000 0.284 88 L C -1.580 174.706 176.870 -0.973 0.000 1.013 88 L CA -0.786 53.759 54.840 -0.492 0.000 0.819 88 L CB 1.284 43.280 42.059 -0.106 0.000 1.227 88 L HN 0.719 nan 8.230 nan 0.000 0.417 89 L N 8.522 129.348 121.223 -0.661 0.000 2.290 89 L HA 0.606 4.974 4.340 0.046 0.000 0.284 89 L C -2.233 174.530 176.870 -0.178 0.000 1.078 89 L CA -1.368 53.219 54.840 -0.422 0.000 0.815 89 L CB 0.606 42.569 42.059 -0.159 0.000 1.162 89 L HN 0.513 nan 8.230 nan 0.000 0.435 90 P HA 0.239 nan 4.420 nan 0.000 0.273 90 P C -2.661 174.606 177.300 -0.056 0.000 1.250 90 P CA -1.104 61.971 63.100 -0.042 0.000 0.793 90 P CB -0.211 31.499 31.700 0.016 0.000 1.011 91 P HA 0.011 nan 4.420 nan 0.000 0.271 91 P C 0.060 177.290 177.300 -0.116 0.000 1.218 91 P CA 0.717 63.698 63.100 -0.199 0.000 0.780 91 P CB -0.068 31.477 31.700 -0.259 0.000 0.901 92 H N -2.264 116.789 119.070 -0.029 0.000 4.492 92 H HA -0.159 4.424 4.556 0.045 0.000 0.142 92 H C 0.030 175.371 175.328 0.022 0.000 0.772 92 H CA 0.750 56.781 56.048 -0.029 0.000 1.239 92 H CB -2.299 27.445 29.762 -0.030 0.000 0.868 92 H HN 0.185 nan 8.280 nan 0.000 0.450 93 V N 4.266 124.267 119.914 0.145 0.000 2.557 93 V HA -0.055 4.093 4.120 0.046 0.000 0.301 93 V C 1.258 177.524 176.094 0.287 0.000 1.026 93 V CA 0.311 62.719 62.300 0.180 0.000 1.137 93 V CB 0.556 32.476 31.823 0.162 0.000 0.917 93 V HN 0.132 nan 8.190 nan 0.000 0.484 94 R N 5.380 126.045 120.500 0.274 0.000 2.370 94 R HA 0.255 4.622 4.340 0.046 0.000 0.309 94 R C 0.063 176.677 176.300 0.523 0.000 1.059 94 R CA 0.012 56.314 56.100 0.337 0.000 0.981 94 R CB -0.024 30.419 30.300 0.238 0.000 0.972 94 R HN 0.954 nan 8.270 nan 0.000 0.437 95 H N -1.286 117.990 119.070 0.342 0.000 2.637 95 H HA 0.413 4.995 4.556 0.044 0.000 0.363 95 H C -0.999 174.407 175.328 0.130 0.000 1.131 95 H CA -0.959 55.255 56.048 0.277 0.000 1.183 95 H CB 1.978 31.886 29.762 0.243 0.000 1.637 95 H HN 0.391 nan 8.280 nan 0.000 0.531 96 S N 2.944 118.619 115.700 -0.041 0.000 2.395 96 S HA 0.331 4.828 4.470 0.046 0.000 0.207 96 S C -2.946 171.563 174.600 -0.152 0.000 1.454 96 S CA -1.314 56.683 58.200 -0.339 0.000 1.211 96 S CB 0.047 62.716 63.200 -0.885 0.000 1.093 96 S HN 0.414 nan 8.310 nan 0.000 0.472 97 P HA 0.193 nan 4.420 nan 0.000 0.270 97 P C -0.905 176.308 177.300 -0.146 0.000 1.242 97 P CA -0.117 62.968 63.100 -0.024 0.000 0.768 97 P CB 0.422 32.203 31.700 0.135 0.000 0.820 98 Q N 3.889 123.473 119.800 -0.360 0.000 2.400 98 Q HA 0.301 4.668 4.340 0.046 0.000 0.255 98 Q C -0.068 175.732 176.000 -0.333 0.000 1.008 98 Q CA -0.050 55.465 55.803 -0.480 0.000 0.841 98 Q CB 1.320 29.366 28.738 -1.152 0.000 1.220 98 Q HN 0.359 nan 8.270 nan 0.000 0.474 99 R N 3.673 124.095 120.500 -0.131 0.000 2.335 99 R HA 0.247 4.615 4.340 0.046 0.000 0.302 99 R C -1.654 174.636 176.300 -0.017 0.000 1.147 99 R CA -1.375 54.695 56.100 -0.050 0.000 1.111 99 R CB 1.309 31.609 30.300 -0.001 0.000 1.122 99 R HN 0.329 nan 8.270 nan 0.000 0.557 100 P HA -0.148 nan 4.420 nan 0.000 0.216 100 P C -0.345 176.968 177.300 0.021 0.000 1.156 100 P CA 0.835 63.947 63.100 0.021 0.000 0.855 100 P CB 0.188 31.922 31.700 0.057 0.000 0.786 101 E N 1.245 121.460 120.200 0.025 0.000 2.265 101 E HA 0.404 4.782 4.350 0.046 0.000 0.272 101 E C -0.105 176.501 176.600 0.010 0.000 1.067 101 E CA -0.795 55.615 56.400 0.017 0.000 0.900 101 E CB 0.560 30.272 29.700 0.019 0.000 1.017 101 E HN 0.067 nan 8.360 nan 0.000 0.431 102 A N 3.515 126.339 122.820 0.007 0.000 2.507 102 A HA 0.385 4.732 4.320 0.046 0.000 0.235 102 A C 1.422 179.005 177.584 -0.001 0.000 1.070 102 A CA 0.440 52.479 52.037 0.003 0.000 0.768 102 A CB -0.408 18.593 19.000 0.002 0.000 1.011 102 A HN 1.357 nan 8.150 nan 0.000 0.502 103 G N -0.141 108.655 108.800 -0.006 0.000 2.148 103 G HA2 -0.154 3.834 3.960 0.046 0.000 0.254 103 G HA3 -0.154 3.834 3.960 0.046 0.000 0.254 103 G C 0.484 175.374 174.900 -0.017 0.000 0.981 103 G CA 0.766 45.858 45.100 -0.014 0.000 0.670 103 G HN 1.682 nan 8.290 nan 0.000 0.528 104 S N -0.295 115.399 115.700 -0.010 0.000 2.610 104 S HA 0.851 5.348 4.470 0.046 0.000 0.273 104 S C 0.226 174.817 174.600 -0.014 0.000 1.274 104 S CA 0.786 58.980 58.200 -0.009 0.000 1.023 104 S CB 1.407 64.610 63.200 0.005 0.000 0.962 104 S HN 1.925 nan 8.310 nan 0.000 0.523 105 A N 2.511 125.316 122.820 -0.024 0.000 2.456 105 A HA 0.600 4.947 4.320 0.046 0.000 0.288 105 A C -0.807 176.761 177.584 -0.027 0.000 1.042 105 A CA -0.608 51.413 52.037 -0.027 0.000 0.738 105 A CB 0.708 19.666 19.000 -0.071 0.000 1.266 105 A HN 0.914 nan 8.150 nan 0.000 0.407 106 C N 3.269 122.584 119.300 0.026 0.000 2.563 106 C HA 0.772 5.259 4.460 0.046 0.000 0.314 106 C C -0.752 174.291 174.990 0.089 0.000 1.199 106 C CA -0.678 58.372 59.018 0.054 0.000 1.564 106 C CB 0.942 28.751 27.740 0.115 0.000 2.173 106 C HN 1.114 nan 8.230 nan 0.000 0.485 107 L N 6.842 128.122 121.223 0.095 0.000 2.282 107 L HA 0.592 4.959 4.340 0.046 0.000 0.287 107 L C -0.549 176.356 176.870 0.057 0.000 1.075 107 L CA 0.402 55.338 54.840 0.160 0.000 0.839 107 L CB 0.577 42.800 42.059 0.273 0.000 1.219 107 L HN 0.533 nan 8.230 nan 0.000 0.434 108 V N 6.997 126.917 119.914 0.010 0.000 2.398 108 V HA 0.481 4.628 4.120 0.046 0.000 0.286 108 V C 0.203 176.246 176.094 -0.085 0.000 1.026 108 V CA -0.383 61.806 62.300 -0.186 0.000 0.868 108 V CB 1.483 33.175 31.823 -0.218 0.000 0.982 108 V HN 0.582 nan 8.190 nan 0.000 0.443 109 I N 4.984 125.509 120.570 -0.075 0.000 2.466 109 I HA 0.580 4.777 4.170 0.046 0.000 0.289 109 I C -0.125 175.983 176.117 -0.014 0.000 1.026 109 I CA -0.365 60.947 61.300 0.021 0.000 1.078 109 I CB 1.995 40.056 38.000 0.102 0.000 1.249 109 I HN 0.677 nan 8.210 nan 0.000 0.429 110 E N 5.261 125.477 120.200 0.026 0.000 2.442 110 E HA 0.643 5.021 4.350 0.046 0.000 0.261 110 E C -1.069 175.601 176.600 0.116 0.000 0.935 110 E CA -1.179 55.250 56.400 0.048 0.000 0.856 110 E CB 2.069 31.794 29.700 0.041 0.000 1.571 110 E HN 0.434 nan 8.360 nan 0.000 0.431 111 R N 0.082 120.637 120.500 0.091 0.000 2.893 111 R HA 0.351 4.718 4.340 0.046 0.000 0.245 111 R C -0.489 175.836 176.300 0.042 0.000 1.192 111 R CA -0.960 55.183 56.100 0.071 0.000 1.077 111 R CB 0.952 31.269 30.300 0.029 0.000 1.253 111 R HN 0.333 nan 8.270 nan 0.000 0.505 112 Q N 1.779 121.585 119.800 0.009 0.000 2.314 112 Q HA 0.195 4.562 4.340 0.046 0.000 0.257 112 Q C -0.681 175.324 176.000 0.008 0.000 0.975 112 Q CA -0.455 55.356 55.803 0.013 0.000 0.933 112 Q CB 1.431 30.165 28.738 -0.006 0.000 1.195 112 Q HN 0.126 nan 8.270 nan 0.000 0.426 113 R N 3.246 123.762 120.500 0.026 0.000 2.449 113 R HA 0.149 4.517 4.340 0.046 0.000 0.296 113 R C -2.036 174.273 176.300 0.014 0.000 1.047 113 R CA -1.019 55.094 56.100 0.022 0.000 1.018 113 R CB -0.632 29.693 30.300 0.041 0.000 0.962 113 R HN 0.401 nan 8.270 nan 0.000 0.428 114 P HA 0.014 nan 4.420 nan 0.000 0.273 114 P C -0.913 176.393 177.300 0.011 0.000 1.258 114 P CA -0.207 62.894 63.100 0.001 0.000 0.802 114 P CB 0.520 32.218 31.700 -0.004 0.000 1.040 115 A N 0.301 123.126 122.820 0.009 0.000 2.354 115 A HA 0.524 4.872 4.320 0.046 0.000 0.281 115 A C 1.121 178.713 177.584 0.014 0.000 1.174 115 A CA 0.500 52.545 52.037 0.014 0.000 0.828 115 A CB -0.983 18.024 19.000 0.011 0.000 1.099 115 A HN 0.797 nan 8.150 nan 0.000 0.516 116 G N 1.284 110.096 108.800 0.020 0.000 2.231 116 G HA2 -0.164 3.824 3.960 0.046 0.000 0.206 116 G HA3 -0.164 3.824 3.960 0.046 0.000 0.206 116 G C 0.115 175.029 174.900 0.023 0.000 0.996 116 G CA 0.177 45.288 45.100 0.019 0.000 0.645 116 G HN 0.866 nan 8.290 nan 0.000 0.498 117 M N 1.792 121.408 119.600 0.026 0.000 2.149 117 M HA 0.732 5.239 4.480 0.046 0.000 0.342 117 M C -0.499 175.825 176.300 0.040 0.000 1.068 117 M CA -0.571 54.749 55.300 0.032 0.000 0.991 117 M CB 0.818 33.432 32.600 0.024 0.000 1.596 117 M HN 0.127 nan 8.290 nan 0.000 0.439 118 L N 3.399 124.649 121.223 0.045 0.000 2.342 118 L HA 0.612 4.980 4.340 0.046 0.000 0.271 118 L C -0.923 175.967 176.870 0.033 0.000 1.008 118 L CA -1.159 53.709 54.840 0.047 0.000 0.818 118 L CB 1.931 44.015 42.059 0.042 0.000 1.296 118 L HN 0.567 nan 8.230 nan 0.000 0.427 119 D N 0.460 120.875 120.400 0.026 0.000 2.277 119 D HA 0.607 5.274 4.640 0.046 0.000 0.250 119 D C 0.053 176.247 176.300 -0.176 0.000 1.032 119 D CA -0.115 53.845 54.000 -0.066 0.000 0.947 119 D CB 1.808 42.621 40.800 0.022 0.000 1.159 119 D HN 0.644 nan 8.370 nan 0.000 0.460 120 G N -0.442 108.143 108.800 -0.357 0.000 2.511 120 G HA2 0.612 4.600 3.960 0.046 0.000 0.318 120 G HA3 0.612 4.600 3.960 0.046 0.000 0.318 120 G C -1.434 173.040 174.900 -0.710 0.000 1.210 120 G CA -0.624 44.275 45.100 -0.335 0.000 0.969 120 G HN 0.291 nan 8.290 nan 0.000 0.484 121 F N 0.480 120.394 119.950 -0.060 0.000 2.949 121 F HA 0.346 4.900 4.527 0.045 0.000 0.376 121 F C 0.324 175.900 175.800 -0.375 0.000 1.205 121 F CA -0.729 57.130 58.000 -0.236 0.000 1.155 121 F CB 1.726 40.587 39.000 -0.231 0.000 1.495 121 F HN 0.387 nan 8.300 nan 0.000 0.551 122 E N 1.619 121.709 120.200 -0.182 0.000 2.280 122 E HA 0.402 4.780 4.350 0.046 0.000 0.261 122 E C -1.018 175.474 176.600 -0.180 0.000 1.088 122 E CA -0.662 55.665 56.400 -0.123 0.000 0.915 122 E CB 1.787 31.462 29.700 -0.043 0.000 1.141 122 E HN 0.371 nan 8.360 nan 0.000 0.433 123 W N 0.965 122.247 121.300 -0.030 0.000 3.097 123 W HA 0.291 4.976 4.660 0.042 0.000 0.335 123 W C -1.285 175.261 176.519 0.044 0.000 1.114 123 W CA -0.561 56.898 57.345 0.189 0.000 1.231 123 W CB 1.147 30.627 29.460 0.032 0.000 1.388 123 W HN 0.569 nan 8.180 nan 0.000 0.485 124 Y N 1.023 121.600 120.300 0.462 0.000 2.509 124 Y HA 0.392 4.968 4.550 0.043 0.000 0.341 124 Y C 0.589 176.650 175.900 0.269 0.000 1.038 124 Y CA -0.621 57.653 58.100 0.290 0.000 1.089 124 Y CB 1.587 40.226 38.460 0.299 0.000 1.241 124 Y HN 0.230 nan 8.280 nan 0.000 0.468 125 C N 2.050 121.549 119.300 0.332 0.000 2.539 125 C HA 0.089 4.576 4.460 0.046 0.000 0.392 125 C C 1.674 176.782 174.990 0.196 0.000 1.269 125 C CA -0.136 59.016 59.018 0.222 0.000 2.250 125 C CB 0.091 27.956 27.740 0.208 0.000 2.584 125 C HN 0.952 nan 8.230 nan 0.000 0.589 126 D N 1.490 121.955 120.400 0.110 0.000 2.149 126 D HA -0.033 4.634 4.640 0.046 0.000 0.201 126 D C 1.926 178.289 176.300 0.104 0.000 0.972 126 D CA 1.719 55.778 54.000 0.097 0.000 0.835 126 D CB 0.161 40.995 40.800 0.058 0.000 0.966 126 D HN 0.752 nan 8.370 nan 0.000 0.476 127 A N 0.165 123.047 122.820 0.104 0.000 1.861 127 A HA -0.096 4.251 4.320 0.046 0.000 0.212 127 A C 2.444 180.090 177.584 0.103 0.000 1.199 127 A CA 1.393 53.487 52.037 0.094 0.000 0.613 127 A CB -0.714 18.339 19.000 0.087 0.000 0.846 127 A HN 0.484 nan 8.150 nan 0.000 0.446 128 C N -2.101 117.271 119.300 0.120 0.000 2.673 128 C HA 0.516 5.004 4.460 0.046 0.000 0.264 128 C C 1.926 176.981 174.990 0.108 0.000 1.304 128 C CA 0.260 59.332 59.018 0.091 0.000 1.727 128 C CB -0.714 27.076 27.740 0.083 0.000 1.932 128 C HN 1.670 nan 8.230 nan 0.000 0.563 129 G N 0.659 109.580 108.800 0.201 0.000 2.166 129 G HA2 -0.293 3.695 3.960 0.046 0.000 0.260 129 G HA3 -0.293 3.695 3.960 0.046 0.000 0.260 129 G C -0.074 174.999 174.900 0.288 0.000 0.986 129 G CA 0.938 46.228 45.100 0.316 0.000 0.683 129 G HN 1.014 nan 8.290 nan 0.000 0.527 130 H N -0.604 118.515 119.070 0.082 0.000 2.505 130 H HA 0.591 5.169 4.556 0.037 0.000 0.355 130 H C 0.603 175.911 175.328 -0.034 0.000 1.179 130 H CA -0.857 55.187 56.048 -0.008 0.000 1.343 130 H CB 0.835 30.561 29.762 -0.061 0.000 1.501 130 H HN 0.299 nan 8.280 nan 0.000 0.569 131 L N 4.977 125.671 121.223 -0.881 0.000 2.534 131 L HA 0.016 4.383 4.340 0.046 0.000 0.271 131 L C 0.029 176.590 176.870 -0.516 0.000 1.178 131 L CA 0.487 54.733 54.840 -0.990 0.000 0.907 131 L CB -0.013 41.490 42.059 -0.927 0.000 1.164 131 L HN 0.680 nan 8.230 nan 0.000 0.482 132 V N 4.158 123.948 119.914 -0.207 0.000 2.500 132 V HA 0.086 4.233 4.120 0.046 0.000 0.243 132 V C 0.107 176.344 176.094 0.239 0.000 1.039 132 V CA 1.002 63.375 62.300 0.122 0.000 1.053 132 V CB -0.619 31.406 31.823 0.337 0.000 0.695 132 V HN 0.967 nan 8.190 nan 0.000 0.463 133 H N -0.311 118.818 119.070 0.099 0.000 3.123 133 H HA 0.607 5.190 4.556 0.044 0.000 0.346 133 H C -0.766 174.654 175.328 0.153 0.000 1.138 133 H CA -0.844 55.296 56.048 0.153 0.000 1.273 133 H CB 1.158 31.105 29.762 0.308 0.000 1.926 133 H HN 0.155 nan 8.280 nan 0.000 0.524 134 R N 4.206 124.483 120.500 -0.371 0.000 2.725 134 R HA 0.734 5.101 4.340 0.046 0.000 0.277 134 R C -1.954 174.170 176.300 -0.292 0.000 0.987 134 R CA -0.854 55.097 56.100 -0.249 0.000 0.901 134 R CB 1.869 32.062 30.300 -0.178 0.000 1.207 134 R HN 0.353 nan 8.270 nan 0.000 0.463 135 V N 2.512 122.373 119.914 -0.088 0.000 2.789 135 V HA 0.418 4.566 4.120 0.046 0.000 0.311 135 V C -0.784 175.358 176.094 0.079 0.000 1.073 135 V CA -0.856 61.452 62.300 0.014 0.000 0.921 135 V CB 2.130 34.033 31.823 0.134 0.000 1.009 135 V HN 0.809 nan 8.190 nan 0.000 0.426 136 E N 2.179 122.418 120.200 0.065 0.000 2.195 136 E HA 0.812 5.189 4.350 0.046 0.000 0.271 136 E C -1.395 175.268 176.600 0.104 0.000 0.923 136 E CA -0.624 55.812 56.400 0.060 0.000 0.790 136 E CB 2.598 32.309 29.700 0.019 0.000 1.155 136 E HN 0.557 nan 8.360 nan 0.000 0.402 137 V N 0.238 120.224 119.914 0.120 0.000 3.147 137 V HA 0.331 4.478 4.120 0.046 0.000 0.306 137 V C -0.961 175.199 176.094 0.112 0.000 1.209 137 V CA -1.254 61.127 62.300 0.136 0.000 1.023 137 V CB 1.814 33.764 31.823 0.212 0.000 1.059 137 V HN 0.510 nan 8.190 nan 0.000 0.435 138 Q N 1.686 121.543 119.800 0.095 0.000 2.571 138 Q HA 0.509 4.876 4.340 0.046 0.000 0.222 138 Q C -0.790 175.264 176.000 0.090 0.000 1.167 138 Q CA -0.210 55.639 55.803 0.077 0.000 0.966 138 Q CB 0.512 29.285 28.738 0.057 0.000 1.274 138 Q HN 0.756 nan 8.270 nan 0.000 0.552 139 L N 2.774 124.065 121.223 0.113 0.000 2.514 139 L HA 0.062 4.429 4.340 0.046 0.000 0.280 139 L C 0.577 177.497 176.870 0.083 0.000 1.223 139 L CA 1.228 56.141 54.840 0.123 0.000 0.864 139 L CB 0.515 42.668 42.059 0.156 0.000 1.118 139 L HN 0.727 nan 8.230 nan 0.000 0.494 140 K N 1.278 121.720 120.400 0.071 0.000 2.603 140 K HA 0.213 4.560 4.320 0.046 0.000 0.202 140 K C -0.525 176.101 176.600 0.043 0.000 1.279 140 K CA 0.198 56.516 56.287 0.052 0.000 1.056 140 K CB 0.520 33.046 32.500 0.044 0.000 1.062 140 K HN 0.532 nan 8.250 nan 0.000 0.606 141 S N 1.179 116.905 115.700 0.044 0.000 2.305 141 S HA 0.141 4.638 4.470 0.046 0.000 0.208 141 S C 0.155 174.766 174.600 0.018 0.000 0.797 141 S CA -0.650 57.567 58.200 0.029 0.000 1.007 141 S CB -0.139 63.070 63.200 0.015 0.000 1.334 141 S HN 0.372 nan 8.310 nan 0.000 0.380 142 I N 1.538 122.126 120.570 0.029 0.000 3.528 142 I HA 0.158 4.356 4.170 0.046 0.000 0.298 142 I C 0.643 176.757 176.117 -0.005 0.000 1.281 142 I CA 0.327 61.636 61.300 0.016 0.000 1.269 142 I CB -0.384 37.636 38.000 0.033 0.000 1.013 142 I HN 0.380 nan 8.210 nan 0.000 0.512 143 V N 0.688 120.597 119.914 -0.009 0.000 2.950 143 V HA 0.016 4.164 4.120 0.046 0.000 0.231 143 V C 1.558 177.625 176.094 -0.045 0.000 1.205 143 V CA 1.394 63.684 62.300 -0.017 0.000 1.239 143 V CB 0.302 32.131 31.823 0.010 0.000 1.050 143 V HN 0.617 nan 8.190 nan 0.000 0.498 144 T N -2.760 111.773 114.554 -0.034 0.000 3.256 144 T HA 0.422 4.799 4.350 0.046 0.000 0.249 144 T C -0.181 174.486 174.700 -0.054 0.000 0.975 144 T CA 0.088 62.162 62.100 -0.044 0.000 1.011 144 T CB 0.250 69.107 68.868 -0.018 0.000 1.127 144 T HN 0.295 nan 8.240 nan 0.000 0.543 145 D N -0.863 119.485 120.400 -0.087 0.000 2.601 145 D HA 0.243 4.910 4.640 0.046 0.000 0.350 145 D C 0.816 177.029 176.300 -0.144 0.000 1.386 145 D CA -0.002 53.949 54.000 -0.082 0.000 0.929 145 D CB 0.337 41.120 40.800 -0.027 0.000 1.456 145 D HN 0.252 nan 8.370 nan 0.000 0.430 146 L N 0.315 121.381 121.223 -0.262 0.000 2.296 146 L HA 0.336 4.704 4.340 0.046 0.000 0.193 146 L C -0.913 175.502 176.870 -0.758 0.000 1.123 146 L CA 0.634 55.189 54.840 -0.474 0.000 0.805 146 L CB -1.573 40.166 42.059 -0.533 0.000 1.004 146 L HN -0.103 nan 8.230 nan 0.000 0.478 147 P HA -0.207 nan 4.420 nan 0.000 0.219 147 P C -1.424 175.656 177.300 -0.366 0.000 1.153 147 P CA 1.975 64.579 63.100 -0.827 0.000 0.865 147 P CB -1.061 30.386 31.700 -0.421 0.000 0.788 148 P HA -0.163 nan 4.420 nan 0.000 0.218 148 P C 1.255 178.552 177.300 -0.005 0.000 1.146 148 P CA 1.270 64.323 63.100 -0.078 0.000 0.820 148 P CB -0.469 31.192 31.700 -0.064 0.000 0.778 149 L N -3.577 117.663 121.223 0.029 0.000 2.121 149 L HA -0.017 4.350 4.340 0.046 0.000 0.200 149 L C 2.225 179.217 176.870 0.204 0.000 1.077 149 L CA 0.792 55.721 54.840 0.149 0.000 0.766 149 L CB -1.308 40.882 42.059 0.218 0.000 0.931 149 L HN -0.124 nan 8.230 nan 0.000 0.452 150 F N 1.413 121.292 119.950 -0.118 0.000 2.063 150 F HA -0.324 4.233 4.527 0.049 0.000 0.297 150 F C 2.624 178.231 175.800 -0.322 0.000 1.099 150 F CA 1.864 59.655 58.000 -0.348 0.000 1.220 150 F CB -1.178 37.743 39.000 -0.131 0.000 0.972 150 F HN 0.137 nan 8.300 nan 0.000 0.487 151 E N 0.086 120.393 120.200 0.178 0.000 2.209 151 E HA -0.152 4.225 4.350 0.046 0.000 0.196 151 E C 2.036 178.689 176.600 0.088 0.000 0.993 151 E CA 1.308 57.808 56.400 0.166 0.000 0.819 151 E CB -0.298 29.463 29.700 0.102 0.000 0.745 151 E HN 0.347 nan 8.360 nan 0.000 0.477 152 S N -1.582 114.148 115.700 0.050 0.000 2.540 152 S HA 0.100 4.598 4.470 0.046 0.000 0.218 152 S C 1.327 175.913 174.600 -0.022 0.000 0.977 152 S CA -0.415 57.797 58.200 0.020 0.000 0.918 152 S CB -0.120 63.102 63.200 0.038 0.000 0.806 152 S HN 0.317 nan 8.310 nan 0.000 0.496 153 F N 0.977 120.753 119.950 -0.289 0.000 2.490 153 F HA 0.346 4.899 4.527 0.044 0.000 0.280 153 F C 1.327 176.891 175.800 -0.394 0.000 1.030 153 F CA -0.026 57.676 58.000 -0.496 0.000 1.367 153 F CB -0.013 38.445 39.000 -0.904 0.000 1.131 153 F HN 0.076 nan 8.300 nan 0.000 0.632 154 Y N 0.955 121.167 120.300 -0.145 0.000 2.569 154 Y HA 0.087 4.663 4.550 0.044 0.000 0.293 154 Y C 2.219 177.981 175.900 -0.230 0.000 1.144 154 Y CA 0.567 58.536 58.100 -0.217 0.000 1.321 154 Y CB -1.241 37.203 38.460 -0.027 0.000 0.982 154 Y HN 0.244 nan 8.280 nan 0.000 0.558 155 A N -1.643 121.143 122.820 -0.058 0.000 2.390 155 A HA 0.301 4.648 4.320 0.046 0.000 0.232 155 A C 0.765 178.265 177.584 -0.140 0.000 1.233 155 A CA 0.232 52.227 52.037 -0.069 0.000 0.907 155 A CB 0.091 19.083 19.000 -0.014 0.000 0.967 155 A HN 0.086 nan 8.150 nan 0.000 0.512 156 S N 0.138 115.681 115.700 -0.260 0.000 2.733 156 S HA 0.292 4.789 4.470 0.046 0.000 0.307 156 S C 0.580 174.968 174.600 -0.355 0.000 1.127 156 S CA -0.502 57.539 58.200 -0.266 0.000 1.097 156 S CB 0.523 63.573 63.200 -0.250 0.000 1.003 156 S HN 0.421 nan 8.310 nan 0.000 0.477 157 E N 3.221 123.277 120.200 -0.241 0.000 2.077 157 E HA -0.195 4.182 4.350 0.046 0.000 0.193 157 E C 0.717 177.189 176.600 -0.212 0.000 0.989 157 E CA 1.646 57.914 56.400 -0.219 0.000 0.800 157 E CB -0.186 29.436 29.700 -0.129 0.000 0.746 157 E HN 0.747 nan 8.360 nan 0.000 0.452 158 D N 1.203 121.499 120.400 -0.173 0.000 2.149 158 D HA -0.190 4.477 4.640 0.046 0.000 0.194 158 D C 1.813 178.011 176.300 -0.169 0.000 1.001 158 D CA 1.575 55.495 54.000 -0.133 0.000 0.849 158 D CB -0.058 40.680 40.800 -0.103 0.000 0.939 158 D HN 0.127 nan 8.370 nan 0.000 0.449 159 K N -0.009 120.207 120.400 -0.306 0.000 2.044 159 K HA 0.109 4.457 4.320 0.046 0.000 0.204 159 K C 1.696 178.098 176.600 -0.329 0.000 1.049 159 K CA 0.478 56.508 56.287 -0.428 0.000 0.945 159 K CB 0.110 32.131 32.500 -0.798 0.000 0.724 159 K HN 0.015 nan 8.250 nan 0.000 0.440 160 R N 1.423 121.586 120.500 -0.562 0.000 2.366 160 R HA -0.016 4.351 4.340 0.046 0.000 0.201 160 R C 0.351 176.615 176.300 -0.060 0.000 1.057 160 R CA 0.161 56.014 56.100 -0.412 0.000 1.086 160 R CB -0.257 29.635 30.300 -0.680 0.000 0.914 160 R HN -0.010 nan 8.270 nan 0.000 0.476 161 R N 1.081 121.556 120.500 -0.042 0.000 2.196 161 R HA 0.065 4.433 4.340 0.046 0.000 0.340 161 R C -0.592 175.766 176.300 0.097 0.000 1.043 161 R CA -0.222 55.893 56.100 0.025 0.000 0.883 161 R CB 0.499 30.795 30.300 -0.007 0.000 1.078 161 R HN 0.122 nan 8.270 nan 0.000 0.462 162 C N 8.696 128.076 119.300 0.133 0.000 2.662 162 C HA 0.183 4.670 4.460 0.046 0.000 0.402 162 C C -0.988 174.111 174.990 0.183 0.000 1.397 162 C CA -1.671 57.459 59.018 0.187 0.000 1.575 162 C CB 0.120 27.979 27.740 0.197 0.000 2.406 162 C HN 0.781 nan 8.230 nan 0.000 0.609 163 P HA -0.091 nan 4.420 nan 0.000 0.244 163 P C 0.705 178.091 177.300 0.144 0.000 1.211 163 P CA 1.366 64.576 63.100 0.184 0.000 0.760 163 P CB -0.217 31.614 31.700 0.220 0.000 0.961 164 H N -0.586 118.520 119.070 0.059 0.000 2.735 164 H HA 0.103 4.697 4.556 0.062 0.000 0.250 164 H C 1.365 176.686 175.328 -0.011 0.000 0.948 164 H CA 1.176 57.183 56.048 -0.069 0.000 1.137 164 H CB 0.645 30.271 29.762 -0.227 0.000 1.440 164 H HN 0.196 nan 8.280 nan 0.000 0.444 165 C N -1.168 118.243 119.300 0.184 0.000 3.724 165 C HA 0.579 5.066 4.460 0.046 0.000 0.327 165 C C 1.743 176.784 174.990 0.084 0.000 1.490 165 C CA 0.698 59.792 59.018 0.127 0.000 1.825 165 C CB 0.376 28.225 27.740 0.182 0.000 2.613 165 C HN 0.660 nan 8.230 nan 0.000 0.692 166 G N 1.359 110.212 108.800 0.089 0.000 2.245 166 G HA2 -0.338 3.650 3.960 0.046 0.000 0.264 166 G HA3 -0.338 3.650 3.960 0.046 0.000 0.264 166 G C 0.076 175.018 174.900 0.070 0.000 0.985 166 G CA 0.882 46.022 45.100 0.066 0.000 0.625 166 G HN 1.049 nan 8.290 nan 0.000 0.536 167 Q N 1.234 121.086 119.800 0.086 0.000 2.274 167 Q HA 0.466 4.833 4.340 0.046 0.000 0.280 167 Q C 0.442 176.498 176.000 0.094 0.000 1.047 167 Q CA 0.006 55.859 55.803 0.082 0.000 0.907 167 Q CB 0.932 29.724 28.738 0.089 0.000 1.171 167 Q HN 0.471 nan 8.270 nan 0.000 0.381 168 V N 5.464 125.423 119.914 0.075 0.000 2.614 168 V HA 0.052 4.200 4.120 0.046 0.000 0.291 168 V C 0.296 176.477 176.094 0.145 0.000 1.049 168 V CA -0.198 62.147 62.300 0.075 0.000 1.038 168 V CB 0.542 32.380 31.823 0.024 0.000 0.980 168 V HN 0.932 nan 8.190 nan 0.000 0.481 169 H N 7.066 126.165 119.070 0.047 0.000 2.722 169 H HA 0.146 4.732 4.556 0.050 0.000 0.328 169 H C -1.551 173.825 175.328 0.079 0.000 1.067 169 H CA -1.542 54.579 56.048 0.122 0.000 1.447 169 H CB 1.522 31.425 29.762 0.235 0.000 1.469 169 H HN 0.438 nan 8.280 nan 0.000 0.544 170 P HA -0.211 nan 4.420 nan 0.000 0.218 170 P C 0.790 178.182 177.300 0.152 0.000 1.154 170 P CA 2.204 65.480 63.100 0.294 0.000 0.872 170 P CB 0.029 31.903 31.700 0.290 0.000 0.790 171 G N -0.943 107.947 108.800 0.150 0.000 2.554 171 G HA2 -0.359 3.628 3.960 0.046 0.000 0.253 171 G HA3 -0.359 3.628 3.960 0.046 0.000 0.253 171 G C 0.928 175.727 174.900 -0.169 0.000 1.172 171 G CA 0.246 45.389 45.100 0.072 0.000 0.950 171 G HN 0.414 nan 8.290 nan 0.000 0.557 172 R N 1.678 121.771 120.500 -0.679 0.000 2.421 172 R HA 0.375 4.742 4.340 0.046 0.000 0.208 172 R C 0.687 176.859 176.300 -0.213 0.000 1.103 172 R CA 1.888 57.334 56.100 -1.089 0.000 1.065 172 R CB -0.690 29.233 30.300 -0.629 0.000 0.839 172 R HN 1.856 nan 8.270 nan 0.000 0.480 173 A N -0.108 122.694 122.820 -0.030 0.000 2.579 173 A HA 0.594 4.942 4.320 0.046 0.000 0.288 173 A C -0.423 177.247 177.584 0.143 0.000 1.079 173 A CA -0.397 51.705 52.037 0.108 0.000 0.889 173 A CB 0.693 19.716 19.000 0.038 0.000 1.439 173 A HN 0.306 nan 8.150 nan 0.000 0.399 174 A N 0.000 122.953 122.820 0.221 0.000 2.254 174 A HA 0.000 4.347 4.320 0.046 0.000 0.244 174 A CA 0.000 52.183 52.037 0.243 0.000 0.836 174 A CB 0.000 19.165 19.000 0.275 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486