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 1qhr_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.144 176.117 0.044 0.000 1.063 16 I CA 0.000 61.333 61.300 0.056 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 V N 5.955 125.905 119.914 0.060 0.000 2.407 17 V HA 0.431 4.552 4.120 0.001 0.000 0.278 17 V C 0.777 176.903 176.094 0.055 0.000 1.037 17 V CA -0.261 62.067 62.300 0.048 0.000 0.900 17 V CB 1.189 33.043 31.823 0.052 0.000 0.983 17 V HN 0.865 nan 8.190 nan 0.000 0.459 18 E N 1.721 121.942 120.200 0.035 0.000 2.791 18 E HA -0.179 4.171 4.350 0.001 0.000 0.271 18 E C 0.600 177.222 176.600 0.036 0.000 1.044 18 E CA 0.990 57.408 56.400 0.030 0.000 0.814 18 E CB -1.178 28.540 29.700 0.030 0.000 1.400 18 E HN 0.971 nan 8.360 nan 0.000 0.423 19 G N 0.064 108.884 108.800 0.033 0.000 2.583 19 G HA2 0.656 4.617 3.960 0.001 0.000 0.280 19 G HA3 0.656 4.617 3.960 0.001 0.000 0.280 19 G C 0.045 174.952 174.900 0.011 0.000 1.376 19 G CA 0.352 45.469 45.100 0.027 0.000 1.043 19 G HN 0.293 nan 8.290 nan 0.000 0.538 20 S N -1.307 114.395 115.700 0.003 0.000 2.667 20 S HA 0.512 4.982 4.470 0.001 0.000 0.292 20 S C -1.384 173.207 174.600 -0.015 0.000 1.126 20 S CA -0.822 57.377 58.200 -0.002 0.000 0.881 20 S CB 1.997 65.200 63.200 0.005 0.000 1.132 20 S HN 0.343 nan 8.310 nan 0.000 0.492 21 D N 1.751 122.147 120.400 -0.007 0.000 2.425 21 D HA 0.492 5.132 4.640 0.001 0.000 0.247 21 D C 0.519 176.828 176.300 0.015 0.000 1.147 21 D CA 0.421 54.417 54.000 -0.006 0.000 0.879 21 D CB 0.872 41.686 40.800 0.024 0.000 1.179 21 D HN 0.847 nan 8.370 nan 0.000 0.456 22 A N 3.071 125.898 122.820 0.011 0.000 2.425 22 A HA 0.142 4.463 4.320 0.001 0.000 0.242 22 A C 0.565 178.222 177.584 0.122 0.000 1.077 22 A CA -0.300 51.756 52.037 0.032 0.000 0.781 22 A CB 0.225 19.216 19.000 -0.015 0.000 1.020 22 A HN 0.551 nan 8.150 nan 0.000 0.494 23 E N 0.397 120.604 120.200 0.012 0.000 2.392 23 E HA 0.273 4.623 4.350 0.001 0.000 0.256 23 E C -0.543 175.985 176.600 -0.121 0.000 1.145 23 E CA -0.207 56.171 56.400 -0.038 0.000 0.929 23 E CB 0.609 30.275 29.700 -0.057 0.000 0.998 23 E HN 0.558 nan 8.360 nan 0.000 0.442 24 I N 1.401 121.836 120.570 -0.225 0.000 2.648 24 I HA 0.014 4.184 4.170 0.001 0.000 0.284 24 I C 1.445 177.486 176.117 -0.128 0.000 1.153 24 I CA 0.854 61.987 61.300 -0.278 0.000 1.426 24 I CB 0.304 38.150 38.000 -0.257 0.000 1.381 24 I HN 0.873 nan 8.210 nan 0.000 0.571 25 G N 4.906 113.660 108.800 -0.077 0.000 2.196 25 G HA2 -0.370 3.590 3.960 0.001 0.000 0.268 25 G HA3 -0.370 3.590 3.960 0.001 0.000 0.268 25 G C 0.999 175.743 174.900 -0.260 0.000 0.975 25 G CA 0.725 45.746 45.100 -0.131 0.000 0.648 25 G HN 0.685 nan 8.290 nan 0.000 0.538 26 M N 0.072 119.519 119.600 -0.254 0.000 2.279 26 M HA 0.118 4.598 4.480 0.001 0.000 0.264 26 M C 1.520 177.468 176.300 -0.586 0.000 1.062 26 M CA 1.977 57.081 55.300 -0.328 0.000 1.099 26 M CB 0.164 32.627 32.600 -0.229 0.000 1.394 26 M HN 0.396 nan 8.290 nan 0.000 0.426 27 S N 0.034 115.338 115.700 -0.659 0.000 2.359 27 S HA 0.323 4.794 4.470 0.001 0.000 0.148 27 S C -2.054 171.852 174.600 -1.156 0.000 1.610 27 S CA -1.213 56.324 58.200 -1.106 0.000 1.274 27 S CB 0.525 63.346 63.200 -0.630 0.000 1.380 27 S HN 0.198 nan 8.310 nan 0.000 0.380 28 P HA 0.083 nan 4.420 nan 0.000 0.242 28 P C 0.583 177.683 177.300 -0.334 0.000 1.197 28 P CA 0.178 62.954 63.100 -0.540 0.000 0.765 28 P CB -0.398 31.091 31.700 -0.352 0.000 0.936 29 W N -0.874 120.410 121.300 -0.027 0.000 3.211 29 W HA 0.403 5.064 4.660 0.001 0.000 0.292 29 W C 0.616 177.160 176.519 0.041 0.000 1.268 29 W CA -0.613 56.727 57.345 -0.007 0.000 1.702 29 W CB -1.369 28.075 29.460 -0.028 0.000 1.092 29 W HN -0.152 nan 8.180 nan 0.000 0.643 30 Q N 2.297 122.088 119.800 -0.014 0.000 2.311 30 Q HA 0.318 4.659 4.340 0.001 0.000 0.272 30 Q C -0.729 175.408 176.000 0.229 0.000 1.012 30 Q CA 0.216 56.089 55.803 0.117 0.000 0.891 30 Q CB 0.967 29.663 28.738 -0.070 0.000 1.201 30 Q HN 0.110 nan 8.270 nan 0.000 0.391 31 V N 5.518 125.606 119.914 0.290 0.000 2.715 31 V HA 0.447 4.568 4.120 0.001 0.000 0.310 31 V C -0.298 176.030 176.094 0.390 0.000 1.054 31 V CA -0.919 61.562 62.300 0.302 0.000 0.928 31 V CB 1.874 33.839 31.823 0.236 0.000 1.007 31 V HN 0.958 nan 8.190 nan 0.000 0.437 32 M N 4.096 123.872 119.600 0.294 0.000 2.180 32 M HA 0.550 5.030 4.480 0.001 0.000 0.350 32 M C -1.697 174.713 176.300 0.183 0.000 1.125 32 M CA -0.757 54.672 55.300 0.214 0.000 1.031 32 M CB 1.169 33.702 32.600 -0.112 0.000 1.623 32 M HN 0.475 nan 8.290 nan 0.000 0.451 33 L N 6.188 127.532 121.223 0.200 0.000 2.260 33 L HA 0.428 4.769 4.340 0.001 0.000 0.289 33 L C -1.321 175.662 176.870 0.188 0.000 1.057 33 L CA 0.443 55.386 54.840 0.171 0.000 0.811 33 L CB 0.641 42.777 42.059 0.129 0.000 1.184 33 L HN 0.601 nan 8.230 nan 0.000 0.429 34 F N 4.693 124.649 119.950 0.010 0.000 2.507 34 F HA 0.572 5.100 4.527 0.001 0.000 0.328 34 F C 0.091 175.887 175.800 -0.007 0.000 1.136 34 F CA -0.907 57.085 58.000 -0.013 0.000 0.930 34 F CB 0.927 39.906 39.000 -0.036 0.000 1.166 34 F HN 0.555 nan 8.300 nan 0.000 0.436 35 R N 4.443 124.610 120.500 -0.555 0.000 2.404 35 R HA 0.442 4.783 4.340 0.001 0.000 0.291 35 R C -0.850 175.132 176.300 -0.530 0.000 1.025 35 R CA -0.793 55.063 56.100 -0.406 0.000 0.991 35 R CB 0.904 31.063 30.300 -0.234 0.000 1.053 35 R HN 0.688 nan 8.270 nan 0.000 0.479 36 K N 2.170 122.453 120.400 -0.195 0.000 3.127 36 K HA 0.248 4.569 4.320 0.001 0.000 0.236 36 K C -1.765 174.792 176.600 -0.071 0.000 1.271 36 K CA -1.339 54.906 56.287 -0.070 0.000 1.224 36 K CB 0.002 32.524 32.500 0.038 0.000 1.482 36 K HN 0.541 nan 8.250 nan 0.000 0.435 37 P HA -0.101 nan 4.420 nan 0.000 0.266 37 P C -0.732 176.463 177.300 -0.175 0.000 1.186 37 P CA -0.002 63.042 63.100 -0.093 0.000 0.767 37 P CB 0.561 32.219 31.700 -0.071 0.000 0.820 38 Q N 1.608 121.319 119.800 -0.148 0.000 2.257 38 Q HA 0.110 4.451 4.340 0.001 0.000 0.273 38 Q C 0.265 176.060 176.000 -0.342 0.000 1.153 38 Q CA 0.850 56.487 55.803 -0.278 0.000 0.922 38 Q CB -0.214 28.581 28.738 0.094 0.000 1.242 38 Q HN 0.456 nan 8.270 nan 0.000 0.409 39 E N 0.987 120.773 120.200 -0.690 0.000 2.390 39 E HA 0.409 4.759 4.350 0.001 0.000 0.277 39 E C -1.293 175.048 176.600 -0.432 0.000 0.939 39 E CA -1.255 54.906 56.400 -0.398 0.000 0.769 39 E CB 1.027 30.616 29.700 -0.185 0.000 1.251 39 E HN 0.300 nan 8.360 nan 0.000 0.450 40 L N 2.829 124.020 121.223 -0.053 0.000 2.477 40 L HA 0.089 4.429 4.340 0.001 0.000 0.272 40 L C 0.001 176.881 176.870 0.018 0.000 1.157 40 L CA 0.233 55.109 54.840 0.061 0.000 0.889 40 L CB 0.197 42.324 42.059 0.113 0.000 1.158 40 L HN 0.774 nan 8.230 nan 0.000 0.473 41 L N 3.965 125.203 121.223 0.026 0.000 2.130 41 L HA 0.153 4.493 4.340 0.001 0.000 0.200 41 L C 0.472 177.403 176.870 0.101 0.000 1.075 41 L CA 0.346 55.213 54.840 0.045 0.000 0.768 41 L CB -0.024 42.047 42.059 0.020 0.000 0.933 41 L HN 0.619 nan 8.230 nan 0.000 0.451 42 c N -1.907 116.770 118.600 0.128 0.000 3.306 42 c HA 0.574 5.145 4.570 0.001 0.000 0.335 42 c C 0.486 174.704 174.090 0.214 0.000 1.382 42 c CA -1.129 55.293 56.329 0.155 0.000 1.254 42 c CB 0.996 43.557 42.510 0.085 0.000 1.555 42 c HN 0.467 nan 8.230 nan 0.000 0.463 43 G N 0.194 109.133 108.800 0.232 0.000 2.588 43 G HA2 0.801 4.761 3.960 0.001 0.000 0.281 43 G HA3 0.801 4.761 3.960 0.001 0.000 0.281 43 G C -0.477 174.553 174.900 0.218 0.000 1.236 43 G CA 0.528 45.788 45.100 0.267 0.000 0.969 43 G HN 1.691 nan 8.290 nan 0.000 0.504 44 A N -1.225 121.737 122.820 0.236 0.000 2.483 44 A HA 0.813 5.133 4.320 0.001 0.000 0.294 44 A C -0.441 177.288 177.584 0.241 0.000 1.077 44 A CA 0.190 52.358 52.037 0.218 0.000 0.633 44 A CB 0.904 20.024 19.000 0.200 0.000 1.318 44 A HN 2.145 nan 8.150 nan 0.000 0.455 45 S N -0.249 115.594 115.700 0.238 0.000 2.546 45 S HA 0.702 5.173 4.470 0.001 0.000 0.274 45 S C -1.105 173.641 174.600 0.244 0.000 1.121 45 S CA -0.651 57.707 58.200 0.263 0.000 0.887 45 S CB 1.523 64.872 63.200 0.248 0.000 1.094 45 S HN 1.254 nan 8.310 nan 0.000 0.474 46 L N 3.823 125.203 121.223 0.261 0.000 2.260 46 L HA 0.472 4.813 4.340 0.001 0.000 0.289 46 L C 0.492 177.469 176.870 0.178 0.000 1.057 46 L CA -0.567 54.405 54.840 0.221 0.000 0.811 46 L CB 0.832 43.011 42.059 0.199 0.000 1.184 46 L HN 0.993 nan 8.230 nan 0.000 0.429 47 I N 0.873 121.553 120.570 0.183 0.000 4.181 47 I HA 0.220 4.390 4.170 0.001 0.000 0.331 47 I C 0.586 176.787 176.117 0.141 0.000 1.312 47 I CA -0.082 61.294 61.300 0.127 0.000 1.146 47 I CB 0.654 38.730 38.000 0.126 0.000 1.074 47 I HN 0.538 nan 8.210 nan 0.000 0.402 48 S N 0.604 116.442 115.700 0.231 0.000 2.757 48 S HA 0.208 4.679 4.470 0.001 0.000 0.285 48 S C 0.150 174.973 174.600 0.371 0.000 1.196 48 S CA 0.062 58.429 58.200 0.278 0.000 0.856 48 S CB 0.932 64.312 63.200 0.301 0.000 1.212 48 S HN 0.273 nan 8.310 nan 0.000 0.516 49 D N -0.031 120.606 120.400 0.395 0.000 2.350 49 D HA -0.051 4.590 4.640 0.001 0.000 0.216 49 D C 1.188 177.558 176.300 0.116 0.000 0.968 49 D CA 0.783 54.937 54.000 0.257 0.000 0.894 49 D CB -0.190 40.562 40.800 -0.079 0.000 0.909 49 D HN 0.537 nan 8.370 nan 0.000 0.520 50 R N -2.009 118.545 120.500 0.089 0.000 2.531 50 R HA 0.224 4.565 4.340 0.001 0.000 0.316 50 R C -0.773 175.320 176.300 -0.346 0.000 0.955 50 R CA -0.375 55.639 56.100 -0.142 0.000 1.120 50 R CB 0.641 30.785 30.300 -0.259 0.000 1.361 50 R HN 0.006 nan 8.270 nan 0.000 0.534 51 W N 0.161 121.521 121.300 0.101 0.000 2.683 51 W HA 0.464 5.124 4.660 0.001 0.000 0.329 51 W C -0.881 175.709 176.519 0.117 0.000 1.037 51 W CA -0.709 56.696 57.345 0.101 0.000 1.232 51 W CB 1.839 31.340 29.460 0.069 0.000 1.390 51 W HN -0.356 nan 8.180 nan 0.000 0.465 52 V N 4.774 124.917 119.914 0.381 0.000 2.555 52 V HA 0.452 4.573 4.120 0.001 0.000 0.302 52 V C -0.795 175.489 176.094 0.316 0.000 1.038 52 V CA -1.067 61.411 62.300 0.298 0.000 0.887 52 V CB 1.608 33.561 31.823 0.217 0.000 0.991 52 V HN 0.331 nan 8.190 nan 0.000 0.434 53 L N 4.117 125.499 121.223 0.266 0.000 2.307 53 L HA 0.851 5.192 4.340 0.001 0.000 0.284 53 L C -0.036 176.966 176.870 0.220 0.000 1.023 53 L CA 0.910 55.900 54.840 0.250 0.000 0.810 53 L CB 1.760 43.952 42.059 0.223 0.000 1.231 53 L HN 0.873 nan 8.230 nan 0.000 0.423 54 T N 2.852 117.528 114.554 0.204 0.000 2.681 54 T HA 0.797 5.148 4.350 0.001 0.000 0.296 54 T C -1.325 173.439 174.700 0.107 0.000 1.157 54 T CA -0.081 62.109 62.100 0.149 0.000 1.025 54 T CB 1.236 70.175 68.868 0.118 0.000 1.441 54 T HN 0.828 nan 8.240 nan 0.000 0.504 55 A N 0.877 123.715 122.820 0.029 0.000 2.366 55 A HA 0.682 5.003 4.320 0.001 0.000 0.272 55 A C 1.566 179.054 177.584 -0.160 0.000 1.135 55 A CA 0.305 52.314 52.037 -0.047 0.000 0.804 55 A CB 0.094 19.039 19.000 -0.091 0.000 1.064 55 A HN 1.216 nan 8.150 nan 0.000 0.499 56 A N 1.632 124.315 122.820 -0.229 0.000 1.948 56 A HA -0.229 4.092 4.320 0.001 0.000 0.220 56 A C 1.861 179.224 177.584 -0.369 0.000 1.177 56 A CA 2.005 53.779 52.037 -0.438 0.000 0.636 56 A CB -1.103 17.261 19.000 -1.061 0.000 0.815 56 A HN 1.143 nan 8.150 nan 0.000 0.449 57 H N -1.473 117.456 119.070 -0.236 0.000 2.518 57 H HA -0.108 4.449 4.556 0.001 0.000 0.289 57 H C 1.849 177.202 175.328 0.041 0.000 1.051 57 H CA 1.422 57.484 56.048 0.023 0.000 1.280 57 H CB -0.801 29.045 29.762 0.140 0.000 1.380 57 H HN 0.441 nan 8.280 nan 0.000 0.566 58 c N 1.196 119.537 118.600 -0.432 0.000 2.419 58 c HA 0.088 4.658 4.570 0.001 0.000 0.281 58 c C 1.650 175.706 174.090 -0.057 0.000 1.336 58 c CA 0.089 56.300 56.329 -0.197 0.000 1.770 58 c CB -0.826 41.576 42.510 -0.179 0.000 1.929 58 c HN 0.352 nan 8.230 nan 0.000 0.509 59 L N 0.011 121.202 121.223 -0.054 0.000 2.376 59 L HA 0.448 4.789 4.340 0.001 0.000 0.267 59 L C 0.733 177.598 176.870 -0.008 0.000 1.035 59 L CA -0.211 54.618 54.840 -0.019 0.000 0.800 59 L CB 0.940 42.993 42.059 -0.010 0.000 1.290 59 L HN 0.128 nan 8.230 nan 0.000 0.462 60 T N -3.754 110.789 114.554 -0.018 0.000 2.922 60 T HA 0.298 4.649 4.350 0.001 0.000 0.281 60 T C 0.703 175.393 174.700 -0.017 0.000 1.005 60 T CA -0.665 61.424 62.100 -0.018 0.000 0.982 60 T CB 1.421 70.278 68.868 -0.020 0.000 1.158 60 T HN 0.526 nan 8.240 nan 0.000 0.566 61 E N 0.682 120.868 120.200 -0.023 0.000 2.070 61 E HA -0.147 4.203 4.350 0.001 0.000 0.197 61 E C 1.892 178.485 176.600 -0.011 0.000 1.004 61 E CA 1.834 58.222 56.400 -0.019 0.000 0.805 61 E CB -0.570 29.111 29.700 -0.032 0.000 0.744 61 E HN 0.723 nan 8.360 nan 0.000 0.451 62 N N 0.501 119.193 118.700 -0.013 0.000 2.520 62 N HA -0.095 4.645 4.740 0.001 0.000 0.185 62 N C 0.520 176.024 175.510 -0.009 0.000 1.068 62 N CA 0.871 53.915 53.050 -0.009 0.000 0.911 62 N CB 0.108 38.589 38.487 -0.011 0.000 0.961 62 N HN 0.115 nan 8.380 nan 0.000 0.446 63 D N -0.103 120.289 120.400 -0.013 0.000 2.347 63 D HA 0.078 4.718 4.640 0.001 0.000 0.215 63 D C -0.118 176.171 176.300 -0.017 0.000 0.976 63 D CA 0.655 54.643 54.000 -0.019 0.000 0.884 63 D CB 0.287 41.072 40.800 -0.025 0.000 0.915 63 D HN 0.234 nan 8.370 nan 0.000 0.526 64 L N 0.121 121.344 121.223 0.001 0.000 2.370 64 L HA 0.480 4.821 4.340 0.001 0.000 0.266 64 L C -0.623 176.280 176.870 0.054 0.000 1.002 64 L CA -0.784 54.068 54.840 0.020 0.000 0.818 64 L CB 2.488 44.561 42.059 0.024 0.000 1.325 64 L HN -0.309 nan 8.230 nan 0.000 0.418 65 L N 2.104 123.391 121.223 0.106 0.000 2.346 65 L HA 0.593 4.934 4.340 0.001 0.000 0.274 65 L C -0.630 176.328 176.870 0.147 0.000 1.007 65 L CA -0.971 53.948 54.840 0.131 0.000 0.818 65 L CB 2.428 44.595 42.059 0.179 0.000 1.284 65 L HN 0.230 nan 8.230 nan 0.000 0.424 66 V N 3.290 123.267 119.914 0.106 0.000 2.432 66 V HA 0.380 4.500 4.120 0.001 0.000 0.275 66 V C -0.023 176.122 176.094 0.085 0.000 1.043 66 V CA -0.390 61.975 62.300 0.109 0.000 0.925 66 V CB 1.324 33.206 31.823 0.098 0.000 0.985 66 V HN 0.667 nan 8.190 nan 0.000 0.466 67 R N 5.997 126.541 120.500 0.074 0.000 2.343 67 R HA 0.682 5.023 4.340 0.001 0.000 0.320 67 R C -1.097 175.241 176.300 0.062 0.000 0.956 67 R CA -0.462 55.650 56.100 0.021 0.000 0.836 67 R CB 1.750 31.991 30.300 -0.099 0.000 1.151 67 R HN 0.580 nan 8.270 nan 0.000 0.450 68 I N 0.886 121.501 120.570 0.074 0.000 2.474 68 I HA 0.444 4.615 4.170 0.001 0.000 0.294 68 I C 0.923 177.100 176.117 0.100 0.000 1.005 68 I CA -0.517 60.853 61.300 0.116 0.000 1.113 68 I CB 2.106 40.184 38.000 0.131 0.000 1.289 68 I HN 0.925 nan 8.210 nan 0.000 0.436 69 G N 3.796 112.672 108.800 0.126 0.000 2.159 69 G HA2 -0.194 3.766 3.960 0.001 0.000 0.227 69 G HA3 -0.194 3.766 3.960 0.001 0.000 0.227 69 G C 0.078 175.022 174.900 0.074 0.000 0.986 69 G CA -0.501 44.668 45.100 0.115 0.000 0.651 69 G HN 0.576 nan 8.290 nan 0.000 0.523 70 K N -0.969 119.513 120.400 0.137 0.000 2.126 70 K HA 0.619 4.939 4.320 0.001 0.000 0.257 70 K C 0.692 177.523 176.600 0.384 0.000 1.007 70 K CA -0.262 56.123 56.287 0.162 0.000 0.928 70 K CB 1.266 33.794 32.500 0.046 0.000 1.013 70 K HN 0.292 nan 8.250 nan 0.000 0.473 71 H N -0.393 118.781 119.070 0.174 0.000 2.089 71 H HA 0.107 4.664 4.556 0.001 0.000 0.206 71 H C 0.081 175.609 175.328 0.334 0.000 0.872 71 H CA 0.215 56.403 56.048 0.234 0.000 0.979 71 H CB 0.373 30.162 29.762 0.046 0.000 1.266 71 H HN 0.483 nan 8.280 nan 0.000 0.389 72 S N 1.220 116.983 115.700 0.106 0.000 2.537 72 S HA 0.021 4.492 4.470 0.001 0.000 0.286 72 S C 1.540 176.053 174.600 -0.145 0.000 1.299 72 S CA -0.072 58.123 58.200 -0.008 0.000 1.067 72 S CB 0.476 63.651 63.200 -0.041 0.000 0.864 72 S HN 0.543 nan 8.310 nan 0.000 0.494 73 R N 2.446 122.844 120.500 -0.170 0.000 2.073 73 R HA -0.095 4.246 4.340 0.001 0.000 0.234 73 R C 2.061 178.150 176.300 -0.352 0.000 1.134 73 R CA 2.207 58.003 56.100 -0.507 0.000 0.952 73 R CB -0.726 29.480 30.300 -0.156 0.000 0.850 73 R HN 0.853 nan 8.270 nan 0.000 0.433 74 T N -2.214 112.238 114.554 -0.170 0.000 3.037 74 T HA 0.109 4.459 4.350 0.001 0.000 0.252 74 T C 1.067 175.707 174.700 -0.100 0.000 1.073 74 T CA -0.349 61.684 62.100 -0.112 0.000 1.091 74 T CB -0.047 68.793 68.868 -0.047 0.000 0.935 74 T HN 0.096 nan 8.240 nan 0.000 0.488 75 R N 0.678 121.119 120.500 -0.099 0.000 2.570 75 R HA 0.170 4.510 4.340 0.001 0.000 0.277 75 R C 0.205 176.455 176.300 -0.084 0.000 1.039 75 R CA -0.415 55.640 56.100 -0.075 0.000 1.065 75 R CB 0.141 30.391 30.300 -0.083 0.000 0.964 75 R HN 0.419 nan 8.270 nan 0.000 0.428 76 Y N 3.449 123.664 120.300 -0.141 0.000 2.697 76 Y HA 0.034 4.584 4.550 0.001 0.000 0.471 76 Y C 1.475 177.304 175.900 -0.118 0.000 1.418 76 Y CA 0.529 58.538 58.100 -0.152 0.000 2.076 76 Y CB 0.354 38.733 38.460 -0.134 0.000 1.805 76 Y HN 0.701 nan 8.280 nan 0.000 0.660 77 R N -1.042 119.097 120.500 -0.602 0.000 3.246 77 R HA 0.238 4.578 4.340 0.001 0.000 0.144 77 R C 0.166 176.310 176.300 -0.260 0.000 0.772 77 R CA 0.489 56.299 56.100 -0.484 0.000 1.364 77 R CB -0.074 30.128 30.300 -0.164 0.000 1.665 77 R HN 0.730 nan 8.270 nan 0.000 0.520 78 N N 0.034 118.619 118.700 -0.191 0.000 2.273 78 N HA 0.285 5.025 4.740 0.001 0.000 0.231 78 N C 0.469 175.912 175.510 -0.111 0.000 1.134 78 N CA -0.035 52.948 53.050 -0.111 0.000 0.856 78 N CB 0.892 39.349 38.487 -0.050 0.000 1.068 78 N HN 0.197 nan 8.380 nan 0.000 0.510 79 I N -0.059 120.389 120.570 -0.203 0.000 3.570 79 I HA 0.015 4.186 4.170 0.001 0.000 0.270 79 I C 0.751 176.782 176.117 -0.143 0.000 1.162 79 I CA 0.023 61.181 61.300 -0.236 0.000 1.413 79 I CB 0.291 38.012 38.000 -0.465 0.000 1.437 79 I HN 0.154 nan 8.210 nan 0.000 0.457 80 E N 3.093 123.175 120.200 -0.197 0.000 2.373 80 E HA 0.245 4.595 4.350 0.001 0.000 0.263 80 E C -0.701 175.881 176.600 -0.030 0.000 1.073 80 E CA -0.459 55.877 56.400 -0.105 0.000 0.894 80 E CB 0.918 30.525 29.700 -0.154 0.000 1.008 80 E HN -0.046 nan 8.360 nan 0.000 0.420 81 K N 2.752 123.169 120.400 0.029 0.000 2.270 81 K HA 0.460 4.780 4.320 0.001 0.000 0.255 81 K C -0.525 176.111 176.600 0.059 0.000 0.936 81 K CA -0.713 55.608 56.287 0.057 0.000 0.809 81 K CB 1.694 34.237 32.500 0.072 0.000 1.131 81 K HN 0.577 nan 8.250 nan 0.000 0.427 82 I N 1.530 122.139 120.570 0.066 0.000 2.404 82 I HA 0.271 4.441 4.170 0.001 0.000 0.293 82 I C -0.096 176.046 176.117 0.042 0.000 0.992 82 I CA -0.456 60.874 61.300 0.050 0.000 1.149 82 I CB 1.896 39.921 38.000 0.042 0.000 1.315 82 I HN 0.384 nan 8.210 nan 0.000 0.446 83 S N 6.175 121.901 115.700 0.043 0.000 2.599 83 S HA 0.660 5.131 4.470 0.001 0.000 0.287 83 S C -0.538 174.079 174.600 0.030 0.000 1.105 83 S CA -0.866 57.353 58.200 0.032 0.000 0.899 83 S CB 2.356 65.574 63.200 0.030 0.000 1.100 83 S HN 0.454 nan 8.310 nan 0.000 0.482 84 M N 1.873 121.480 119.600 0.012 0.000 2.478 84 M HA 0.499 4.979 4.480 0.001 0.000 0.327 84 M C -1.158 175.137 176.300 -0.009 0.000 1.187 84 M CA -0.596 54.708 55.300 0.007 0.000 1.022 84 M CB 0.964 33.564 32.600 -0.001 0.000 1.629 84 M HN 0.401 nan 8.290 nan 0.000 0.461 85 L N 1.529 122.747 121.223 -0.008 0.000 2.312 85 L HA 0.248 4.588 4.340 0.001 0.000 0.281 85 L C 1.114 177.960 176.870 -0.041 0.000 1.070 85 L CA -0.201 54.623 54.840 -0.026 0.000 0.805 85 L CB 1.021 43.073 42.059 -0.011 0.000 1.174 85 L HN 0.814 nan 8.230 nan 0.000 0.434 86 E N 1.411 121.571 120.200 -0.067 0.000 2.251 86 E HA 0.130 4.480 4.350 0.001 0.000 0.194 86 E C 0.115 176.671 176.600 -0.073 0.000 0.964 86 E CA 0.116 56.480 56.400 -0.060 0.000 0.868 86 E CB 0.687 30.354 29.700 -0.054 0.000 0.828 86 E HN 0.212 nan 8.360 nan 0.000 0.481 87 K N 1.029 121.365 120.400 -0.107 0.000 2.513 87 K HA 0.431 4.751 4.320 0.001 0.000 0.251 87 K C -1.476 174.967 176.600 -0.262 0.000 0.939 87 K CA -0.616 55.542 56.287 -0.215 0.000 0.793 87 K CB 2.105 34.462 32.500 -0.239 0.000 1.241 87 K HN 0.087 nan 8.250 nan 0.000 0.431 88 I N 3.707 124.098 120.570 -0.298 0.000 2.392 88 I HA 0.300 4.470 4.170 0.001 0.000 0.295 88 I C -0.760 175.148 176.117 -0.348 0.000 0.985 88 I CA -0.883 60.315 61.300 -0.169 0.000 1.221 88 I CB 0.813 38.786 38.000 -0.045 0.000 1.366 88 I HN 0.413 nan 8.210 nan 0.000 0.467 89 Y N 6.319 126.781 120.300 0.269 0.000 2.338 89 Y HA 0.509 5.059 4.550 0.001 0.000 0.328 89 Y C 0.012 176.165 175.900 0.422 0.000 0.965 89 Y CA -0.560 57.743 58.100 0.340 0.000 1.208 89 Y CB 1.156 39.836 38.460 0.367 0.000 1.132 89 Y HN 0.323 nan 8.280 nan 0.000 0.469 90 I N 3.208 124.033 120.570 0.425 0.000 2.428 90 I HA 0.142 4.313 4.170 0.001 0.000 0.296 90 I C 0.506 176.706 176.117 0.139 0.000 0.985 90 I CA -0.927 60.533 61.300 0.266 0.000 1.260 90 I CB 0.797 38.900 38.000 0.171 0.000 1.389 90 I HN 0.597 nan 8.210 nan 0.000 0.484 91 H N 8.369 127.197 119.070 -0.403 0.000 3.192 91 H HA -0.008 4.549 4.556 0.001 0.000 0.295 91 H C -1.560 173.645 175.328 -0.204 0.000 0.943 91 H CA -0.815 54.763 56.048 -0.784 0.000 1.416 91 H CB 1.076 30.318 29.762 -0.866 0.000 1.434 91 H HN 0.358 nan 8.280 nan 0.000 0.565 92 P HA -0.133 nan 4.420 nan 0.000 0.221 92 P C 0.321 177.700 177.300 0.132 0.000 1.145 92 P CA 1.299 64.411 63.100 0.019 0.000 0.795 92 P CB 0.218 31.907 31.700 -0.018 0.000 0.775 93 R N -1.591 119.090 120.500 0.301 0.000 2.586 93 R HA 0.140 4.480 4.340 0.001 0.000 0.336 93 R C 0.226 176.594 176.300 0.113 0.000 1.060 93 R CA -0.758 55.452 56.100 0.183 0.000 1.079 93 R CB -0.497 29.880 30.300 0.127 0.000 1.317 93 R HN 0.101 nan 8.270 nan 0.000 0.568 94 Y N 2.390 122.728 120.300 0.064 0.000 2.805 94 Y HA -0.086 4.465 4.550 0.001 0.000 0.331 94 Y C 0.052 175.949 175.900 -0.005 0.000 1.241 94 Y CA -0.454 57.653 58.100 0.012 0.000 1.546 94 Y CB 0.119 38.641 38.460 0.103 0.000 1.248 94 Y HN -0.049 nan 8.280 nan 0.000 0.559 95 N N 8.585 127.100 118.700 -0.308 0.000 2.949 95 N HA 0.043 4.783 4.740 0.001 0.000 0.243 95 N C -0.402 174.737 175.510 -0.620 0.000 1.113 95 N CA -0.601 52.141 53.050 -0.512 0.000 0.980 95 N CB -0.281 38.016 38.487 -0.318 0.000 1.256 95 N HN 0.773 nan 8.380 nan 0.000 0.508 96 W N 3.315 124.110 121.300 -0.841 0.000 2.423 96 W HA 0.211 4.871 4.660 0.001 0.000 0.447 96 W C 0.844 177.173 176.519 -0.318 0.000 0.711 96 W CA -0.613 56.394 57.345 -0.563 0.000 2.283 96 W CB -0.723 28.433 29.460 -0.507 0.000 0.914 96 W HN 0.473 nan 8.180 nan 0.000 0.641 97 E N 3.034 123.004 120.200 -0.383 0.000 2.241 97 E HA -0.359 3.992 4.350 0.001 0.000 0.244 97 E C 1.135 177.536 176.600 -0.332 0.000 1.070 97 E CA 3.127 59.344 56.400 -0.305 0.000 0.998 97 E CB -0.190 29.345 29.700 -0.274 0.000 0.879 97 E HN 0.454 nan 8.360 nan 0.000 0.501 98 N N -0.893 117.600 118.700 -0.345 0.000 2.194 98 N HA 0.073 4.814 4.740 0.001 0.000 0.231 98 N C 0.220 175.440 175.510 -0.482 0.000 1.247 98 N CA 0.150 52.922 53.050 -0.464 0.000 0.884 98 N CB 0.093 38.354 38.487 -0.377 0.000 1.146 98 N HN 0.355 nan 8.380 nan 0.000 0.516 99 L N -0.137 120.915 121.223 -0.286 0.000 3.865 99 L HA -0.243 4.097 4.340 0.001 0.000 0.408 99 L C -0.578 176.338 176.870 0.077 0.000 1.209 99 L CA 0.616 55.431 54.840 -0.042 0.000 0.940 99 L CB -1.872 40.159 42.059 -0.047 0.000 1.971 99 L HN 0.252 nan 8.230 nan 0.000 0.899 100 D N 1.120 121.511 120.400 -0.015 0.000 2.424 100 D HA 0.266 4.907 4.640 0.001 0.000 0.244 100 D C 0.957 177.282 176.300 0.042 0.000 1.134 100 D CA 0.302 54.311 54.000 0.016 0.000 0.881 100 D CB 0.465 41.227 40.800 -0.063 0.000 1.191 100 D HN 0.197 nan 8.370 nan 0.000 0.445 101 R N 1.705 122.201 120.500 -0.007 0.000 3.423 101 R HA -0.205 4.136 4.340 0.001 0.000 0.271 101 R C -0.796 175.519 176.300 0.027 0.000 1.093 101 R CA 0.499 56.522 56.100 -0.128 0.000 0.730 101 R CB -1.666 28.346 30.300 -0.481 0.000 1.190 101 R HN 0.476 nan 8.270 nan 0.000 0.437 102 D N 1.328 121.798 120.400 0.118 0.000 2.545 102 D HA 0.301 4.942 4.640 0.001 0.000 0.227 102 D C -0.216 176.089 176.300 0.007 0.000 1.150 102 D CA 0.302 54.350 54.000 0.080 0.000 1.046 102 D CB 0.087 41.033 40.800 0.243 0.000 1.098 102 D HN 0.369 nan 8.370 nan 0.000 0.502 103 I N 0.989 121.510 120.570 -0.082 0.000 2.775 103 I HA 0.658 4.828 4.170 0.001 0.000 0.295 103 I C -1.841 174.290 176.117 0.024 0.000 1.287 103 I CA -0.578 60.736 61.300 0.024 0.000 1.029 103 I CB 1.742 39.803 38.000 0.100 0.000 1.282 103 I HN 0.244 nan 8.210 nan 0.000 0.426 104 A N 7.071 130.016 122.820 0.208 0.000 2.574 104 A HA 0.768 5.088 4.320 0.001 0.000 0.297 104 A C -2.103 175.748 177.584 0.445 0.000 1.062 104 A CA -0.486 51.761 52.037 0.350 0.000 0.686 104 A CB 1.577 20.684 19.000 0.179 0.000 1.285 104 A HN 0.618 nan 8.150 nan 0.000 0.403 105 L N 1.768 123.338 121.223 0.579 0.000 2.317 105 L HA 0.646 4.987 4.340 0.001 0.000 0.281 105 L C -0.367 176.856 176.870 0.589 0.000 1.024 105 L CA -0.216 54.939 54.840 0.524 0.000 0.810 105 L CB 1.754 44.041 42.059 0.379 0.000 1.240 105 L HN 0.762 nan 8.230 nan 0.000 0.427 106 M N 3.720 123.625 119.600 0.508 0.000 2.243 106 M HA 0.381 4.861 4.480 0.001 0.000 0.324 106 M C -0.565 175.847 176.300 0.187 0.000 1.031 106 M CA -0.444 55.058 55.300 0.336 0.000 0.949 106 M CB 2.053 34.766 32.600 0.189 0.000 1.615 106 M HN 0.340 nan 8.290 nan 0.000 0.430 107 K N 3.804 124.157 120.400 -0.079 0.000 2.258 107 K HA 0.493 4.813 4.320 0.001 0.000 0.284 107 K C -1.124 175.286 176.600 -0.316 0.000 1.051 107 K CA -0.324 55.595 56.287 -0.615 0.000 0.923 107 K CB 0.736 32.828 32.500 -0.681 0.000 1.046 107 K HN 0.696 nan 8.250 nan 0.000 0.474 108 L N 4.589 125.609 121.223 -0.338 0.000 2.371 108 L HA 0.155 4.495 4.340 0.001 0.000 0.272 108 L C 1.536 178.311 176.870 -0.158 0.000 1.124 108 L CA -0.228 54.511 54.840 -0.169 0.000 0.816 108 L CB 1.010 43.003 42.059 -0.110 0.000 1.129 108 L HN 0.744 nan 8.230 nan 0.000 0.448 109 K N 1.567 121.912 120.400 -0.091 0.000 2.103 109 K HA -0.126 4.195 4.320 0.001 0.000 0.207 109 K C 0.142 176.701 176.600 -0.070 0.000 1.048 109 K CA 1.471 57.715 56.287 -0.071 0.000 0.930 109 K CB 0.225 32.701 32.500 -0.041 0.000 0.716 109 K HN 0.570 nan 8.250 nan 0.000 0.444 110 K N -0.533 119.828 120.400 -0.065 0.000 2.532 110 K HA 0.358 4.679 4.320 0.001 0.000 0.265 110 K C -3.141 173.423 176.600 -0.061 0.000 0.948 110 K CA -2.067 54.182 56.287 -0.062 0.000 0.842 110 K CB 1.652 34.127 32.500 -0.042 0.000 1.392 110 K HN -0.320 nan 8.250 nan 0.000 0.436 111 P HA 0.016 nan 4.420 nan 0.000 0.269 111 P C -0.278 176.993 177.300 -0.048 0.000 1.209 111 P CA -0.596 62.465 63.100 -0.066 0.000 0.776 111 P CB 0.570 32.217 31.700 -0.089 0.000 0.876 112 V N -0.322 119.585 119.914 -0.012 0.000 2.732 112 V HA 0.669 4.790 4.120 0.001 0.000 0.297 112 V C 0.306 176.351 176.094 -0.083 0.000 1.060 112 V CA -1.168 61.141 62.300 0.015 0.000 1.038 112 V CB 0.487 32.384 31.823 0.124 0.000 1.003 112 V HN 0.633 nan 8.190 nan 0.000 0.481 113 A N 3.347 126.139 122.820 -0.047 0.000 2.327 113 A HA 0.754 5.074 4.320 0.001 0.000 0.283 113 A C -0.324 177.303 177.584 0.072 0.000 1.127 113 A CA -0.425 51.543 52.037 -0.115 0.000 0.810 113 A CB 0.008 18.978 19.000 -0.051 0.000 1.066 113 A HN 0.629 nan 8.150 nan 0.000 0.492 114 F N 1.314 121.293 119.950 0.049 0.000 2.403 114 F HA 0.544 5.071 4.527 0.001 0.000 0.320 114 F C 1.319 177.158 175.800 0.065 0.000 1.176 114 F CA -0.140 57.904 58.000 0.073 0.000 1.206 114 F CB 0.761 39.821 39.000 0.101 0.000 1.235 114 F HN 0.775 nan 8.300 nan 0.000 0.565 115 S N -0.920 114.948 115.700 0.281 0.000 2.757 115 S HA 0.312 4.783 4.470 0.001 0.000 0.285 115 S C -0.019 174.542 174.600 -0.065 0.000 1.196 115 S CA -0.757 57.498 58.200 0.091 0.000 0.856 115 S CB 1.105 64.367 63.200 0.103 0.000 1.212 115 S HN 0.325 nan 8.310 nan 0.000 0.516 116 D N -0.018 120.190 120.400 -0.320 0.000 2.311 116 D HA 0.027 4.667 4.640 0.001 0.000 0.212 116 D C 0.640 176.572 176.300 -0.613 0.000 0.972 116 D CA 1.541 55.200 54.000 -0.568 0.000 0.887 116 D CB -0.298 39.972 40.800 -0.883 0.000 0.915 116 D HN 0.580 nan 8.370 nan 0.000 0.497 117 Y N -0.818 119.469 120.300 -0.022 0.000 2.445 117 Y HA 0.369 4.919 4.550 0.001 0.000 0.247 117 Y C 0.657 176.537 175.900 -0.035 0.000 1.129 117 Y CA -0.279 57.790 58.100 -0.052 0.000 1.251 117 Y CB 0.867 39.306 38.460 -0.036 0.000 1.176 117 Y HN -0.178 nan 8.280 nan 0.000 0.522 118 I N 0.615 121.255 120.570 0.117 0.000 2.476 118 I HA 0.311 4.481 4.170 0.001 0.000 0.281 118 I C -1.336 174.829 176.117 0.080 0.000 1.040 118 I CA -0.449 60.930 61.300 0.132 0.000 1.094 118 I CB 1.366 39.502 38.000 0.227 0.000 1.219 118 I HN 0.026 nan 8.210 nan 0.000 0.450 119 H N 7.215 126.179 119.070 -0.177 0.000 3.087 119 H HA 0.433 4.989 4.556 0.001 0.000 0.348 119 H C -2.911 172.300 175.328 -0.195 0.000 1.092 119 H CA -1.041 54.780 56.048 -0.378 0.000 1.285 119 H CB 3.126 32.768 29.762 -0.200 0.000 1.875 119 H HN 0.208 nan 8.280 nan 0.000 0.512 120 P HA 0.107 nan 4.420 nan 0.000 0.277 120 P C -0.501 176.805 177.300 0.010 0.000 1.240 120 P CA -0.356 62.612 63.100 -0.219 0.000 0.798 120 P CB 1.817 33.328 31.700 -0.315 0.000 0.979 121 V N 2.563 122.473 119.914 -0.007 0.000 2.785 121 V HA 0.167 4.287 4.120 0.001 0.000 0.300 121 V C 0.094 176.029 176.094 -0.265 0.000 1.062 121 V CA -0.301 61.762 62.300 -0.395 0.000 1.029 121 V CB 0.944 32.219 31.823 -0.915 0.000 1.024 121 V HN 0.709 nan 8.190 nan 0.000 0.477 122 C N 5.672 124.757 119.300 -0.358 0.000 2.534 122 C HA 0.474 4.934 4.460 0.001 0.000 0.385 122 C C 0.239 175.200 174.990 -0.047 0.000 1.264 122 C CA -0.910 57.960 59.018 -0.246 0.000 2.342 122 C CB -0.089 27.321 27.740 -0.550 0.000 2.564 122 C HN 0.711 nan 8.230 nan 0.000 0.603 123 L N 4.448 125.725 121.223 0.090 0.000 2.334 123 L HA 0.407 4.748 4.340 0.001 0.000 0.277 123 L C -1.786 175.285 176.870 0.334 0.000 1.075 123 L CA -1.271 53.691 54.840 0.203 0.000 0.804 123 L CB 0.912 43.062 42.059 0.152 0.000 1.174 123 L HN 0.483 nan 8.230 nan 0.000 0.438 124 P HA 0.144 nan 4.420 nan 0.000 0.278 124 P C -1.556 175.800 177.300 0.093 0.000 1.238 124 P CA -0.506 62.659 63.100 0.108 0.000 0.794 124 P CB 1.018 32.733 31.700 0.025 0.000 0.955 125 D N 0.482 120.799 120.400 -0.137 0.000 2.437 125 D HA 0.258 4.899 4.640 0.001 0.000 0.259 125 D C 1.395 177.263 176.300 -0.721 0.000 1.118 125 D CA -0.793 53.079 54.000 -0.213 0.000 1.017 125 D CB 0.601 41.334 40.800 -0.112 0.000 1.120 125 D HN 0.087 nan 8.370 nan 0.000 0.541 126 R N 0.163 120.188 120.500 -0.791 0.000 2.136 126 R HA -0.248 4.093 4.340 0.001 0.000 0.242 126 R C 1.505 177.501 176.300 -0.507 0.000 1.131 126 R CA 1.967 57.572 56.100 -0.824 0.000 0.937 126 R CB -0.671 29.463 30.300 -0.277 0.000 0.863 126 R HN 0.611 nan 8.270 nan 0.000 0.435 127 E N -0.101 119.903 120.200 -0.326 0.000 2.208 127 E HA -0.037 4.313 4.350 0.001 0.000 0.193 127 E C -0.009 176.420 176.600 -0.284 0.000 0.988 127 E CA 1.070 57.319 56.400 -0.251 0.000 0.828 127 E CB -0.127 29.473 29.700 -0.167 0.000 0.763 127 E HN 0.390 nan 8.360 nan 0.000 0.478 128 T N 2.524 116.857 114.554 -0.367 0.000 2.765 128 T HA 0.096 4.446 4.350 0.001 0.000 0.284 128 T C 0.853 175.329 174.700 -0.374 0.000 0.946 128 T CA 0.108 61.950 62.100 -0.430 0.000 1.185 128 T CB 0.802 69.236 68.868 -0.724 0.000 0.887 128 T HN 0.049 nan 8.240 nan 0.000 0.532 129 L N 2.425 123.585 121.223 -0.104 0.000 2.208 129 L HA -0.121 4.219 4.340 0.001 0.000 0.478 129 L C 0.669 177.471 176.870 -0.113 0.000 0.724 129 L CA 0.854 55.695 54.840 0.001 0.000 2.975 129 L CB -1.059 40.969 42.059 -0.051 0.000 0.837 129 L HN 0.672 nan 8.230 nan 0.000 0.703 130 L N 2.007 123.092 121.223 -0.230 0.000 2.384 130 L HA 0.211 4.551 4.340 0.001 0.000 0.258 130 L C 0.218 176.868 176.870 -0.368 0.000 1.266 130 L CA 0.460 55.103 54.840 -0.329 0.000 1.162 130 L CB -0.170 41.670 42.059 -0.365 0.000 1.375 130 L HN 0.258 nan 8.230 nan 0.000 0.420 131 Q N 1.717 121.218 119.800 -0.499 0.000 2.347 131 Q HA 0.535 4.875 4.340 0.001 0.000 0.271 131 Q C -0.364 175.364 176.000 -0.453 0.000 1.064 131 Q CA -0.838 54.614 55.803 -0.585 0.000 0.800 131 Q CB 2.679 30.791 28.738 -1.044 0.000 1.304 131 Q HN 0.540 nan 8.270 nan 0.000 0.438 132 A N 0.724 123.375 122.820 -0.282 0.000 2.531 132 A HA 0.447 4.768 4.320 0.001 0.000 0.236 132 A C 1.212 178.744 177.584 -0.085 0.000 1.062 132 A CA 1.241 53.180 52.037 -0.164 0.000 0.760 132 A CB -0.468 18.457 19.000 -0.125 0.000 0.995 132 A HN 1.077 nan 8.150 nan 0.000 0.501 133 G N 0.267 109.064 108.800 -0.006 0.000 2.317 133 G HA2 -0.228 3.732 3.960 0.001 0.000 0.227 133 G HA3 -0.228 3.732 3.960 0.001 0.000 0.227 133 G C 0.127 175.168 174.900 0.236 0.000 1.042 133 G CA 0.364 45.522 45.100 0.097 0.000 0.623 133 G HN 0.805 nan 8.290 nan 0.000 0.509 134 Y N 2.207 122.473 120.300 -0.057 0.000 2.425 134 Y HA 0.530 5.081 4.550 0.001 0.000 0.331 134 Y C 1.185 177.067 175.900 -0.030 0.000 1.157 134 Y CA -0.695 57.375 58.100 -0.050 0.000 1.372 134 Y CB 0.573 38.992 38.460 -0.068 0.000 1.253 134 Y HN 0.158 nan 8.280 nan 0.000 0.536 135 K N 1.860 122.308 120.400 0.080 0.000 2.172 135 K HA 0.606 4.926 4.320 0.001 0.000 0.276 135 K C 0.412 177.003 176.600 -0.015 0.000 1.013 135 K CA -0.436 55.872 56.287 0.035 0.000 0.913 135 K CB 1.197 33.699 32.500 0.003 0.000 1.055 135 K HN 0.863 nan 8.250 nan 0.000 0.461 136 G N 1.260 109.995 108.800 -0.109 0.000 3.013 136 G HA2 0.532 4.492 3.960 0.001 0.000 0.278 136 G HA3 0.532 4.492 3.960 0.001 0.000 0.278 136 G C -1.333 173.226 174.900 -0.569 0.000 1.353 136 G CA -0.654 44.106 45.100 -0.567 0.000 1.043 136 G HN 0.521 nan 8.290 nan 0.000 0.523 137 R N -0.641 119.481 120.500 -0.630 0.000 2.561 137 R HA 0.610 4.951 4.340 0.001 0.000 0.297 137 R C -1.635 174.517 176.300 -0.246 0.000 0.969 137 R CA -0.423 55.518 56.100 -0.264 0.000 0.879 137 R CB 2.096 32.380 30.300 -0.025 0.000 1.178 137 R HN 0.334 nan 8.270 nan 0.000 0.445 138 V N 3.006 122.877 119.914 -0.071 0.000 2.555 138 V HA 0.543 4.663 4.120 0.001 0.000 0.302 138 V C -0.208 175.908 176.094 0.037 0.000 1.038 138 V CA -0.698 61.642 62.300 0.066 0.000 0.887 138 V CB 1.883 33.843 31.823 0.227 0.000 0.991 138 V HN 0.988 nan 8.190 nan 0.000 0.434 139 T N 0.420 114.992 114.554 0.030 0.000 2.906 139 T HA 0.968 5.319 4.350 0.001 0.000 0.295 139 T C -0.171 174.462 174.700 -0.112 0.000 1.061 139 T CA -0.267 61.784 62.100 -0.082 0.000 1.000 139 T CB 2.136 70.912 68.868 -0.154 0.000 1.103 139 T HN 1.481 nan 8.240 nan 0.000 0.486 140 G N -0.153 108.493 108.800 -0.258 0.000 2.322 140 G HA2 0.393 4.353 3.960 0.001 0.000 0.295 140 G HA3 0.393 4.353 3.960 0.001 0.000 0.295 140 G C -1.249 173.446 174.900 -0.341 0.000 1.369 140 G CA -0.840 44.087 45.100 -0.288 0.000 0.821 140 G HN 0.661 nan 8.290 nan 0.000 0.536 141 W N 1.057 122.386 121.300 0.048 0.000 3.102 141 W HA 0.386 5.046 4.660 0.001 0.000 0.401 141 W C 1.060 177.597 176.519 0.031 0.000 1.070 141 W CA -0.066 57.294 57.345 0.025 0.000 1.921 141 W CB 0.803 30.278 29.460 0.025 0.000 1.118 141 W HN 0.795 nan 8.180 nan 0.000 0.647 142 G N 1.198 110.124 108.800 0.210 0.000 2.588 142 G HA2 0.069 4.030 3.960 0.001 0.000 0.278 142 G HA3 0.069 4.030 3.960 0.001 0.000 0.278 142 G C -0.007 174.941 174.900 0.081 0.000 1.307 142 G CA -0.650 44.537 45.100 0.146 0.000 1.016 142 G HN 0.068 nan 8.290 nan 0.000 0.503 143 N N -0.939 117.777 118.700 0.026 0.000 2.395 143 N HA 0.049 4.790 4.740 0.001 0.000 0.246 143 N C 1.184 176.686 175.510 -0.014 0.000 1.246 143 N CA -0.279 52.758 53.050 -0.021 0.000 0.879 143 N CB 1.109 39.531 38.487 -0.109 0.000 1.098 143 N HN 0.298 nan 8.380 nan 0.000 0.444 144 L N 0.649 121.864 121.223 -0.013 0.000 2.554 144 L HA 0.149 4.490 4.340 0.001 0.000 0.226 144 L C 0.595 177.454 176.870 -0.018 0.000 1.137 144 L CA 0.774 55.611 54.840 -0.006 0.000 0.863 144 L CB -0.144 41.916 42.059 0.000 0.000 0.985 144 L HN 0.502 nan 8.230 nan 0.000 0.451 145 K N -0.355 120.016 120.400 -0.047 0.000 2.568 145 K HA 0.180 4.501 4.320 0.001 0.000 0.273 145 K C -0.866 175.667 176.600 -0.111 0.000 0.951 145 K CA -0.732 55.523 56.287 -0.054 0.000 0.854 145 K CB 2.124 34.602 32.500 -0.037 0.000 1.424 145 K HN -0.188 nan 8.250 nan 0.000 0.427 146 E N 1.192 121.335 120.200 -0.096 0.000 2.606 146 E HA -0.067 4.283 4.350 0.001 0.000 0.248 146 E C 0.055 176.506 176.600 -0.248 0.000 1.005 146 E CA 0.660 56.960 56.400 -0.165 0.000 0.946 146 E CB 0.412 30.089 29.700 -0.039 0.000 0.928 146 E HN 0.600 nan 8.360 nan 0.000 0.494 147 T N 1.394 115.629 114.554 -0.533 0.000 2.985 147 T HA 0.075 4.426 4.350 0.001 0.000 0.254 147 T C 0.739 175.126 174.700 -0.522 0.000 1.021 147 T CA -0.513 61.284 62.100 -0.505 0.000 0.957 147 T CB 0.067 68.647 68.868 -0.480 0.000 1.047 147 T HN 0.528 nan 8.240 nan 0.000 0.511 148 W N 2.437 123.762 121.300 0.042 0.000 3.434 148 W HA 0.413 5.074 4.660 0.001 0.000 0.297 148 W C 1.533 178.071 176.519 0.030 0.000 1.295 148 W CA -1.098 56.269 57.345 0.036 0.000 1.731 148 W CB -0.594 28.890 29.460 0.039 0.000 1.070 148 W HN 0.350 nan 8.180 nan 0.000 0.726 149 K N 0.652 121.048 120.400 -0.006 0.000 3.275 149 K HA -0.385 3.936 4.320 0.001 0.000 0.192 149 K C 1.724 178.321 176.600 -0.005 0.000 0.859 149 K CA 3.031 59.316 56.287 -0.004 0.000 0.751 149 K CB -0.729 31.770 32.500 -0.000 0.000 1.759 149 K HN 0.404 nan 8.250 nan 0.000 0.569 150 G N -0.860 107.933 108.800 -0.012 0.000 5.064 150 G HA2 -0.314 3.647 3.960 0.001 0.000 0.277 150 G HA3 -0.314 3.647 3.960 0.001 0.000 0.277 150 G C -0.482 174.414 174.900 -0.008 0.000 1.580 150 G CA 0.425 45.515 45.100 -0.017 0.000 1.109 150 G HN 0.452 nan 8.290 nan 0.000 0.695 151 Q N 1.565 121.370 119.800 0.007 0.000 2.375 151 Q HA 0.586 4.926 4.340 0.001 0.000 0.271 151 Q C -2.633 173.391 176.000 0.040 0.000 1.074 151 Q CA -1.792 54.028 55.803 0.028 0.000 0.808 151 Q CB 3.313 32.070 28.738 0.032 0.000 1.327 151 Q HN 0.471 nan 8.270 nan 0.000 0.441 152 P HA 0.082 nan 4.420 nan 0.000 0.278 152 P C -0.085 177.260 177.300 0.075 0.000 1.258 152 P CA -0.372 62.766 63.100 0.063 0.000 0.811 152 P CB 1.361 33.103 31.700 0.070 0.000 1.063 153 S N -0.532 115.195 115.700 0.045 0.000 2.470 153 S HA 0.136 4.606 4.470 0.001 0.000 0.222 153 S C 0.832 175.454 174.600 0.037 0.000 1.024 153 S CA 0.157 58.378 58.200 0.034 0.000 0.931 153 S CB -0.150 63.056 63.200 0.010 0.000 0.791 153 S HN 0.279 nan 8.310 nan 0.000 0.513 154 V N 1.734 121.655 119.914 0.011 0.000 2.864 154 V HA 0.470 4.591 4.120 0.001 0.000 0.314 154 V C -0.400 175.645 176.094 -0.081 0.000 1.073 154 V CA -1.269 60.952 62.300 -0.131 0.000 0.956 154 V CB 1.913 33.571 31.823 -0.275 0.000 1.023 154 V HN 0.476 nan 8.190 nan 0.000 0.435 155 L N 4.417 125.511 121.223 -0.215 0.000 2.678 155 L HA 0.006 4.347 4.340 0.001 0.000 0.285 155 L C 0.191 176.850 176.870 -0.350 0.000 1.233 155 L CA 1.186 55.658 54.840 -0.613 0.000 0.920 155 L CB 0.076 41.767 42.059 -0.613 0.000 1.176 155 L HN 0.625 nan 8.230 nan 0.000 0.495 156 Q N 3.881 123.485 119.800 -0.326 0.000 2.248 156 Q HA 0.617 4.957 4.340 0.001 0.000 0.263 156 Q C -1.002 174.909 176.000 -0.147 0.000 1.007 156 Q CA -0.630 55.075 55.803 -0.164 0.000 0.877 156 Q CB 2.312 30.995 28.738 -0.092 0.000 1.315 156 Q HN 0.541 nan 8.270 nan 0.000 0.454 157 V N 0.727 120.594 119.914 -0.078 0.000 2.789 157 V HA 0.725 4.845 4.120 0.001 0.000 0.311 157 V C -1.452 174.640 176.094 -0.003 0.000 1.073 157 V CA -0.677 61.590 62.300 -0.055 0.000 0.921 157 V CB 2.222 34.007 31.823 -0.063 0.000 1.009 157 V HN 0.531 nan 8.190 nan 0.000 0.426 158 V N 6.045 125.973 119.914 0.024 0.000 2.841 158 V HA 0.681 4.802 4.120 0.001 0.000 0.310 158 V C -1.135 174.999 176.094 0.068 0.000 1.090 158 V CA -0.707 61.633 62.300 0.066 0.000 0.930 158 V CB 2.682 34.568 31.823 0.105 0.000 1.014 158 V HN 0.987 nan 8.190 nan 0.000 0.425 159 N N 5.784 124.541 118.700 0.094 0.000 2.419 159 N HA 0.666 5.407 4.740 0.001 0.000 0.277 159 N C -1.175 174.404 175.510 0.115 0.000 1.006 159 N CA -0.165 52.928 53.050 0.072 0.000 0.923 159 N CB 1.870 40.405 38.487 0.080 0.000 1.140 159 N HN 0.562 nan 8.380 nan 0.000 0.488 160 L N 2.693 123.940 121.223 0.039 0.000 2.381 160 L HA 0.555 4.895 4.340 0.001 0.000 0.268 160 L C -2.310 174.518 176.870 -0.069 0.000 0.997 160 L CA -2.009 52.807 54.840 -0.039 0.000 0.818 160 L CB 2.902 45.028 42.059 0.112 0.000 1.310 160 L HN 0.260 nan 8.230 nan 0.000 0.416 161 P HA 0.201 nan 4.420 nan 0.000 0.275 161 P C -0.431 176.846 177.300 -0.040 0.000 1.227 161 P CA -0.154 62.869 63.100 -0.128 0.000 0.781 161 P CB 0.885 32.446 31.700 -0.231 0.000 0.906 162 I N 2.300 122.883 120.570 0.022 0.000 2.648 162 I HA 0.043 4.213 4.170 0.001 0.000 0.284 162 I C 0.619 176.670 176.117 -0.109 0.000 1.153 162 I CA 0.004 61.274 61.300 -0.050 0.000 1.426 162 I CB 0.477 38.412 38.000 -0.109 0.000 1.381 162 I HN 0.066 nan 8.210 nan 0.000 0.571 163 V N 5.430 125.245 119.914 -0.164 0.000 2.630 163 V HA 0.184 4.304 4.120 0.001 0.000 0.305 163 V C -0.124 175.852 176.094 -0.198 0.000 1.046 163 V CA -0.968 61.193 62.300 -0.232 0.000 0.934 163 V CB 1.666 33.210 31.823 -0.465 0.000 1.003 163 V HN 0.659 nan 8.190 nan 0.000 0.451 164 E N 2.866 122.967 120.200 -0.165 0.000 2.608 164 E HA -0.026 4.324 4.350 0.001 0.000 0.259 164 E C 1.124 177.655 176.600 -0.115 0.000 0.951 164 E CA 0.222 56.549 56.400 -0.122 0.000 0.945 164 E CB 0.208 29.853 29.700 -0.092 0.000 0.916 164 E HN 0.412 nan 8.360 nan 0.000 0.477 165 R N 3.948 124.410 120.500 -0.064 0.000 2.103 165 R HA -0.168 4.172 4.340 0.001 0.000 0.242 165 R C -0.792 175.504 176.300 -0.006 0.000 1.142 165 R CA 1.506 57.593 56.100 -0.020 0.000 0.960 165 R CB -1.361 28.951 30.300 0.019 0.000 0.858 165 R HN 0.484 nan 8.270 nan 0.000 0.439 166 P HA -0.176 nan 4.420 nan 0.000 0.215 166 P C 1.683 178.985 177.300 0.002 0.000 1.153 166 P CA 1.138 64.240 63.100 0.004 0.000 0.853 166 P CB -0.086 31.612 31.700 -0.002 0.000 0.788 167 V N -1.313 118.574 119.914 -0.044 0.000 2.548 167 V HA -0.225 3.896 4.120 0.001 0.000 0.249 167 V C 1.940 177.994 176.094 -0.067 0.000 1.055 167 V CA 1.927 64.195 62.300 -0.053 0.000 1.065 167 V CB -1.399 30.369 31.823 -0.093 0.000 0.681 167 V HN 0.136 nan 8.190 nan 0.000 0.462 168 c N 1.580 120.097 118.600 -0.138 0.000 2.413 168 c HA -0.111 4.460 4.570 0.001 0.000 0.278 168 c C 2.766 176.995 174.090 0.231 0.000 1.224 168 c CA 1.708 58.019 56.329 -0.029 0.000 1.732 168 c CB -1.147 41.326 42.510 -0.062 0.000 2.050 168 c HN 0.771 nan 8.230 nan 0.000 0.463 169 K N 1.406 121.906 120.400 0.168 0.000 2.097 169 K HA -0.158 4.163 4.320 0.001 0.000 0.206 169 K C 1.035 177.721 176.600 0.143 0.000 1.049 169 K CA 2.075 58.464 56.287 0.169 0.000 0.933 169 K CB -0.991 31.580 32.500 0.119 0.000 0.717 169 K HN 0.357 nan 8.250 nan 0.000 0.442 170 D N 1.140 121.611 120.400 0.118 0.000 2.392 170 D HA -0.059 4.581 4.640 0.001 0.000 0.228 170 D C 1.360 177.750 176.300 0.151 0.000 1.003 170 D CA 1.129 55.197 54.000 0.113 0.000 0.917 170 D CB 0.108 40.961 40.800 0.088 0.000 0.890 170 D HN 0.505 nan 8.370 nan 0.000 0.532 171 S N -1.825 114.007 115.700 0.221 0.000 2.548 171 S HA 0.084 4.555 4.470 0.001 0.000 0.215 171 S C 0.893 175.627 174.600 0.222 0.000 0.976 171 S CA -0.228 58.128 58.200 0.260 0.000 0.908 171 S CB 0.611 64.073 63.200 0.436 0.000 0.781 171 S HN 0.070 nan 8.310 nan 0.000 0.519 172 T N 0.267 114.942 114.554 0.201 0.000 2.868 172 T HA 0.482 4.833 4.350 0.001 0.000 0.306 172 T C -0.132 174.624 174.700 0.092 0.000 1.224 172 T CA -0.819 61.379 62.100 0.163 0.000 1.012 172 T CB 1.587 70.588 68.868 0.222 0.000 1.221 172 T HN 0.149 nan 8.240 nan 0.000 0.499 173 R N 1.497 122.025 120.500 0.046 0.000 2.297 173 R HA 0.271 4.612 4.340 0.001 0.000 0.197 173 R C 0.607 176.885 176.300 -0.037 0.000 0.943 173 R CA -0.032 56.070 56.100 0.003 0.000 1.038 173 R CB 0.037 30.326 30.300 -0.019 0.000 0.957 173 R HN 0.438 nan 8.270 nan 0.000 0.484 174 I N 2.084 122.618 120.570 -0.059 0.000 2.588 174 I HA 0.013 4.183 4.170 0.001 0.000 0.283 174 I C 0.833 176.888 176.117 -0.103 0.000 1.119 174 I CA -0.223 60.980 61.300 -0.162 0.000 1.419 174 I CB 0.379 38.160 38.000 -0.366 0.000 1.394 174 I HN 0.058 nan 8.210 nan 0.000 0.562 175 R N 6.164 126.586 120.500 -0.129 0.000 2.399 175 R HA 0.161 4.502 4.340 0.001 0.000 0.324 175 R C -0.506 175.768 176.300 -0.042 0.000 1.030 175 R CA -0.515 55.541 56.100 -0.074 0.000 0.984 175 R CB 0.222 30.470 30.300 -0.086 0.000 0.961 175 R HN 0.362 nan 8.270 nan 0.000 0.433 176 I N 4.574 125.163 120.570 0.032 0.000 2.496 176 I HA 0.047 4.218 4.170 0.001 0.000 0.285 176 I C 1.197 177.367 176.117 0.089 0.000 1.080 176 I CA 0.186 61.552 61.300 0.110 0.000 1.404 176 I CB 0.840 38.956 38.000 0.194 0.000 1.403 176 I HN 0.684 nan 8.210 nan 0.000 0.539 177 T N 0.823 115.442 114.554 0.108 0.000 2.922 177 T HA 0.337 4.687 4.350 0.001 0.000 0.281 177 T C 0.699 175.455 174.700 0.092 0.000 1.005 177 T CA -0.658 61.483 62.100 0.069 0.000 0.982 177 T CB 1.619 70.505 68.868 0.030 0.000 1.158 177 T HN 0.448 nan 8.240 nan 0.000 0.566 178 D N 0.449 120.877 120.400 0.047 0.000 2.310 178 D HA -0.040 4.600 4.640 0.001 0.000 0.212 178 D C 1.152 177.464 176.300 0.021 0.000 0.965 178 D CA 0.675 54.694 54.000 0.032 0.000 0.879 178 D CB -0.176 40.609 40.800 -0.025 0.000 0.921 178 D HN 0.476 nan 8.370 nan 0.000 0.510 179 N N 0.038 118.762 118.700 0.040 0.000 2.434 179 N HA 0.044 4.784 4.740 0.001 0.000 0.196 179 N C 0.230 175.871 175.510 0.218 0.000 1.183 179 N CA 0.290 53.386 53.050 0.078 0.000 0.849 179 N CB 0.391 38.889 38.487 0.018 0.000 0.992 179 N HN 0.303 nan 8.380 nan 0.000 0.460 180 M N 0.043 119.799 119.600 0.260 0.000 2.591 180 M HA 0.466 4.946 4.480 0.001 0.000 0.306 180 M C -1.011 175.495 176.300 0.345 0.000 1.190 180 M CA -1.051 54.410 55.300 0.268 0.000 0.889 180 M CB 2.388 35.171 32.600 0.304 0.000 1.728 180 M HN -0.065 nan 8.290 nan 0.000 0.458 181 F N -0.163 119.860 119.950 0.121 0.000 2.629 181 F HA 0.912 5.439 4.527 0.000 0.000 0.316 181 F C -0.821 174.869 175.800 -0.182 0.000 1.081 181 F CA -1.458 56.527 58.000 -0.025 0.000 0.954 181 F CB 0.805 39.728 39.000 -0.129 0.000 1.337 181 F HN 0.804 nan 8.300 nan 0.000 0.474 182 c N 1.522 119.996 118.600 -0.209 0.000 2.595 182 c HA 1.024 5.595 4.570 0.001 0.000 0.338 182 c C -0.525 173.422 174.090 -0.238 0.000 1.219 182 c CA -0.104 55.890 56.329 -0.558 0.000 1.811 182 c CB 0.759 42.535 42.510 -1.223 0.000 2.313 182 c HN 1.545 nan 8.230 nan 0.000 0.499 183 A N 1.336 124.069 122.820 -0.145 0.000 2.517 183 A HA 0.701 5.022 4.320 0.001 0.000 0.297 183 A C -1.476 176.195 177.584 0.145 0.000 1.050 183 A CA -0.455 51.577 52.037 -0.010 0.000 0.694 183 A CB 0.539 19.508 19.000 -0.053 0.000 1.277 183 A HN 0.905 nan 8.150 nan 0.000 0.400 184 Y N 1.285 121.702 120.300 0.194 0.000 2.397 184 Y HA 0.214 4.764 4.550 0.001 0.000 0.335 184 Y C 1.562 177.583 175.900 0.201 0.000 1.213 184 Y CA 0.439 58.640 58.100 0.168 0.000 1.391 184 Y CB 1.015 39.535 38.460 0.100 0.000 1.293 184 Y HN 0.769 nan 8.280 nan 0.000 0.557 185 K N 1.316 121.934 120.400 0.362 0.000 2.432 185 K HA -0.021 4.299 4.320 0.001 0.000 0.196 185 K C -0.093 176.612 176.600 0.176 0.000 1.038 185 K CA 0.268 56.723 56.287 0.280 0.000 0.986 185 K CB -0.050 32.590 32.500 0.233 0.000 0.782 185 K HN 0.586 nan 8.250 nan 0.000 0.485 186 K N 1.249 121.464 120.400 -0.309 0.000 5.365 186 K HA -0.263 4.057 4.320 0.001 0.000 0.564 186 K C -0.292 175.983 176.600 -0.542 0.000 2.545 186 K CA 1.015 56.950 56.287 -0.586 0.000 1.976 186 K CB -0.136 31.667 32.500 -1.161 0.000 1.595 186 K HN 0.212 nan 8.250 nan 0.000 0.346 187 R N 0.060 120.369 120.500 -0.318 0.000 2.943 187 R HA 0.786 5.127 4.340 0.001 0.000 0.246 187 R C -0.075 176.282 176.300 0.095 0.000 1.201 187 R CA -0.661 55.408 56.100 -0.052 0.000 1.056 187 R CB 2.041 32.331 30.300 -0.017 0.000 1.243 187 R HN 0.851 nan 8.270 nan 0.000 0.498 188 G N 0.761 109.656 108.800 0.157 0.000 2.351 188 G HA2 0.229 4.189 3.960 0.001 0.000 0.472 188 G HA3 0.229 4.189 3.960 0.001 0.000 0.472 188 G C -2.053 172.966 174.900 0.199 0.000 1.570 188 G CA -0.697 44.511 45.100 0.180 0.000 0.921 188 G HN 0.568 nan 8.290 nan 0.000 0.674 189 D N -0.482 120.017 120.400 0.165 0.000 2.694 189 D HA 0.754 5.394 4.640 0.001 0.000 0.260 189 D C 0.429 176.832 176.300 0.172 0.000 1.250 189 D CA 0.656 54.763 54.000 0.179 0.000 0.763 189 D CB 1.656 42.546 40.800 0.150 0.000 1.311 189 D HN 1.174 nan 8.370 nan 0.000 0.420 190 A N 0.180 123.121 122.820 0.203 0.000 2.310 190 A HA 0.679 5.000 4.320 0.001 0.000 0.260 190 A C 0.145 177.846 177.584 0.196 0.000 1.112 190 A CA -0.008 52.143 52.037 0.190 0.000 0.804 190 A CB 0.420 19.546 19.000 0.210 0.000 1.081 190 A HN 0.729 nan 8.150 nan 0.000 0.499 191 c N -1.517 117.204 118.600 0.202 0.000 3.272 191 c HA 0.470 5.040 4.570 0.001 0.000 0.363 191 c C -0.285 173.928 174.090 0.206 0.000 1.514 191 c CA -0.581 55.859 56.329 0.186 0.000 1.185 191 c CB 0.597 43.111 42.510 0.007 0.000 1.716 191 c HN 1.000 nan 8.230 nan 0.000 0.440 192 E N 0.069 120.262 120.200 -0.012 0.000 2.452 192 E HA 0.359 4.709 4.350 0.001 0.000 0.261 192 E C 1.089 177.779 176.600 0.151 0.000 0.987 192 E CA 1.631 58.130 56.400 0.165 0.000 0.926 192 E CB 0.409 29.997 29.700 -0.187 0.000 0.934 192 E HN 1.406 nan 8.360 nan 0.000 0.452 193 G N 4.372 113.308 108.800 0.228 0.000 2.241 193 G HA2 -0.254 3.706 3.960 0.001 0.000 0.244 193 G HA3 -0.254 3.706 3.960 0.001 0.000 0.244 193 G C 0.649 175.683 174.900 0.223 0.000 0.998 193 G CA 0.341 45.559 45.100 0.198 0.000 0.621 193 G HN 0.659 nan 8.290 nan 0.000 0.519 194 D N 1.187 121.719 120.400 0.220 0.000 2.323 194 D HA 0.155 4.796 4.640 0.001 0.000 0.209 194 D C 1.470 177.899 176.300 0.216 0.000 0.973 194 D CA 0.876 55.001 54.000 0.207 0.000 0.874 194 D CB -0.006 40.905 40.800 0.185 0.000 0.930 194 D HN 0.442 nan 8.370 nan 0.000 0.521 195 S N -0.470 115.374 115.700 0.240 0.000 2.558 195 S HA 0.304 4.774 4.470 0.001 0.000 0.291 195 S C 1.634 176.321 174.600 0.146 0.000 1.306 195 S CA 0.586 58.925 58.200 0.232 0.000 1.056 195 S CB 1.086 64.494 63.200 0.347 0.000 0.836 195 S HN 0.452 nan 8.310 nan 0.000 0.504 196 G N 1.685 110.560 108.800 0.125 0.000 2.268 196 G HA2 -0.193 3.767 3.960 0.001 0.000 0.240 196 G HA3 -0.193 3.767 3.960 0.001 0.000 0.240 196 G C 0.442 175.445 174.900 0.172 0.000 1.010 196 G CA -0.012 45.151 45.100 0.105 0.000 0.618 196 G HN 1.160 nan 8.290 nan 0.000 0.516 197 G N 1.017 109.936 108.800 0.199 0.000 2.616 197 G HA2 0.596 4.556 3.960 0.001 0.000 0.268 197 G HA3 0.596 4.556 3.960 0.001 0.000 0.268 197 G C -2.106 172.948 174.900 0.257 0.000 1.213 197 G CA -0.293 44.938 45.100 0.218 0.000 0.926 197 G HN 0.352 nan 8.290 nan 0.000 0.523 198 P HA 0.221 nan 4.420 nan 0.000 0.281 198 P C -1.271 176.210 177.300 0.302 0.000 1.252 198 P CA -0.320 62.940 63.100 0.266 0.000 0.778 198 P CB 1.156 32.999 31.700 0.238 0.000 0.895 199 F N 5.626 125.681 119.950 0.175 0.000 2.385 199 F HA 0.402 4.930 4.527 0.001 0.000 0.360 199 F C -0.435 175.432 175.800 0.112 0.000 1.122 199 F CA -0.509 57.551 58.000 0.099 0.000 1.090 199 F CB 0.846 39.814 39.000 -0.053 0.000 1.150 199 F HN 0.189 nan 8.300 nan 0.000 0.472 200 V N 4.551 124.371 119.914 -0.156 0.000 2.864 200 V HA 0.728 4.849 4.120 0.001 0.000 0.314 200 V C -0.764 175.348 176.094 0.030 0.000 1.073 200 V CA -0.980 61.345 62.300 0.041 0.000 0.956 200 V CB 2.039 33.928 31.823 0.111 0.000 1.023 200 V HN 0.873 nan 8.190 nan 0.000 0.435 201 M N 2.386 122.078 119.600 0.153 0.000 2.572 201 M HA 0.559 5.040 4.480 0.001 0.000 0.299 201 M C -0.866 175.374 176.300 -0.100 0.000 1.205 201 M CA -0.598 54.731 55.300 0.048 0.000 0.876 201 M CB 2.844 35.449 32.600 0.008 0.000 1.728 201 M HN 0.799 nan 8.290 nan 0.000 0.458 202 K N 0.872 120.988 120.400 -0.474 0.000 2.213 202 K HA 0.408 4.728 4.320 0.001 0.000 0.270 202 K C 0.101 176.471 176.600 -0.384 0.000 1.002 202 K CA -0.190 55.595 56.287 -0.837 0.000 0.868 202 K CB 1.707 33.309 32.500 -1.496 0.000 1.093 202 K HN 0.747 nan 8.250 nan 0.000 0.454 203 S N 3.479 119.067 115.700 -0.186 0.000 2.163 203 S HA -0.144 4.327 4.470 0.001 0.000 0.151 203 S C 0.853 175.364 174.600 -0.148 0.000 1.382 203 S CA 1.174 59.314 58.200 -0.100 0.000 2.383 203 S CB -0.466 62.773 63.200 0.066 0.000 0.325 203 S HN 1.025 nan 8.310 nan 0.000 0.349 204 N N 1.155 119.847 118.700 -0.014 0.000 2.048 204 N HA -0.369 4.372 4.740 0.001 0.000 0.229 204 N C -0.227 175.272 175.510 -0.017 0.000 1.384 204 N CA 1.131 54.182 53.050 0.002 0.000 0.812 204 N CB -1.501 37.012 38.487 0.042 0.000 1.303 204 N HN 0.651 nan 8.380 nan 0.000 0.639 205 N N -1.495 117.168 118.700 -0.061 0.000 2.753 205 N HA -0.181 4.559 4.740 0.001 0.000 0.251 205 N C -0.725 174.693 175.510 -0.154 0.000 1.097 205 N CA 1.475 54.454 53.050 -0.118 0.000 0.786 205 N CB -0.967 37.474 38.487 -0.075 0.000 1.137 205 N HN 0.658 nan 8.380 nan 0.000 0.566 206 R N -0.693 119.733 120.500 -0.123 0.000 2.500 206 R HA 0.331 4.671 4.340 0.001 0.000 0.277 206 R C -0.129 175.961 176.300 -0.349 0.000 1.026 206 R CA -0.467 55.519 56.100 -0.191 0.000 1.058 206 R CB 0.597 30.733 30.300 -0.273 0.000 1.078 206 R HN 0.039 nan 8.270 nan 0.000 0.509 207 W N 1.608 122.736 121.300 -0.286 0.000 2.316 207 W HA 0.253 4.914 4.660 0.001 0.000 0.311 207 W C -0.488 175.668 176.519 -0.606 0.000 1.217 207 W CA 0.041 57.185 57.345 -0.335 0.000 1.199 207 W CB 0.502 29.713 29.460 -0.414 0.000 1.202 207 W HN 0.396 nan 8.180 nan 0.000 0.528 208 Y N 1.400 121.686 120.300 -0.023 0.000 2.393 208 Y HA 0.212 4.762 4.550 0.001 0.000 0.341 208 Y C 0.217 176.084 175.900 -0.056 0.000 0.988 208 Y CA -1.309 56.749 58.100 -0.070 0.000 1.078 208 Y CB 1.776 40.204 38.460 -0.053 0.000 1.203 208 Y HN 0.306 nan 8.280 nan 0.000 0.453 209 Q N 3.535 123.371 119.800 0.059 0.000 2.361 209 Q HA 0.181 4.521 4.340 0.001 0.000 0.250 209 Q C 0.055 176.183 176.000 0.212 0.000 1.023 209 Q CA -0.307 55.556 55.803 0.100 0.000 0.915 209 Q CB 0.578 29.343 28.738 0.045 0.000 1.238 209 Q HN 0.754 nan 8.270 nan 0.000 0.451 210 M N 1.998 121.762 119.600 0.273 0.000 2.486 210 M HA 0.268 4.748 4.480 0.001 0.000 0.264 210 M C 0.752 177.273 176.300 0.369 0.000 1.125 210 M CA 0.514 55.962 55.300 0.247 0.000 1.144 210 M CB 0.034 32.719 32.600 0.142 0.000 1.353 210 M HN 0.556 nan 8.290 nan 0.000 0.466 211 G N 0.347 109.459 108.800 0.520 0.000 2.680 211 G HA2 0.737 4.697 3.960 0.001 0.000 0.290 211 G HA3 0.737 4.697 3.960 0.001 0.000 0.290 211 G C -1.301 173.830 174.900 0.385 0.000 1.355 211 G CA -0.601 44.778 45.100 0.465 0.000 0.903 211 G HN 0.125 nan 8.290 nan 0.000 0.474 212 I N 0.710 121.467 120.570 0.312 0.000 2.433 212 I HA 0.236 4.407 4.170 0.001 0.000 0.292 212 I C 0.074 176.359 176.117 0.280 0.000 1.001 212 I CA -1.050 60.425 61.300 0.292 0.000 1.119 212 I CB 2.248 40.379 38.000 0.218 0.000 1.289 212 I HN 0.096 nan 8.210 nan 0.000 0.438 213 V N 5.161 125.250 119.914 0.292 0.000 2.475 213 V HA -0.065 4.056 4.120 0.001 0.000 0.292 213 V C 0.920 177.060 176.094 0.076 0.000 1.003 213 V CA 0.727 63.074 62.300 0.079 0.000 1.120 213 V CB 0.508 32.433 31.823 0.170 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.133 120.781 115.700 -0.087 0.000 2.979 214 S HA 0.312 4.783 4.470 0.001 0.000 0.243 214 S C 0.049 174.781 174.600 0.219 0.000 1.036 214 S CA 0.030 58.330 58.200 0.167 0.000 0.846 214 S CB 0.529 63.830 63.200 0.168 0.000 0.806 214 S HN 0.900 nan 8.310 nan 0.000 0.568 215 W N -0.254 120.973 121.300 -0.122 0.000 2.937 215 W HA 0.615 5.275 4.660 0.000 0.000 0.360 215 W C -0.583 175.896 176.519 -0.067 0.000 1.215 215 W CA -0.520 56.732 57.345 -0.155 0.000 1.183 215 W CB 0.326 29.645 29.460 -0.234 0.000 1.458 215 W HN 0.494 nan 8.180 nan 0.000 0.574 216 G N 0.472 109.371 108.800 0.165 0.000 2.451 216 G HA2 0.453 4.414 3.960 0.001 0.000 0.292 216 G HA3 0.453 4.414 3.960 0.001 0.000 0.292 216 G C -2.094 172.877 174.900 0.118 0.000 1.427 216 G CA -0.877 44.285 45.100 0.103 0.000 0.792 216 G HN 0.516 nan 8.290 nan 0.000 0.498 220 c N 0.996 119.806 118.600 0.351 0.000 3.074 220 c HA 0.751 5.321 4.570 0.001 0.000 0.224 220 c C 0.122 174.293 174.090 0.135 0.000 1.988 220 c CA -0.549 55.929 56.329 0.248 0.000 1.470 220 c CB -1.484 41.102 42.510 0.128 0.000 2.762 220 c HN 0.546 nan 8.230 nan 0.000 0.502 221 R N 0.535 121.060 120.500 0.041 0.000 3.513 221 R HA 0.114 4.455 4.340 0.001 0.000 0.243 221 R C -1.920 174.361 176.300 -0.031 0.000 1.033 221 R CA -0.524 55.588 56.100 0.021 0.000 1.083 221 R CB 0.765 31.091 30.300 0.043 0.000 1.246 221 R HN 0.324 nan 8.270 nan 0.000 0.526 222 D N 0.881 121.268 120.400 -0.022 0.000 2.488 222 D HA 0.088 4.729 4.640 0.001 0.000 0.238 222 D C 1.311 177.562 176.300 -0.082 0.000 1.138 222 D CA 2.191 56.163 54.000 -0.046 0.000 0.873 222 D CB 0.893 41.687 40.800 -0.011 0.000 1.183 222 D HN 0.809 nan 8.370 nan 0.000 0.458 223 G N 1.885 110.593 108.800 -0.154 0.000 2.189 223 G HA2 -0.262 3.698 3.960 0.001 0.000 0.267 223 G HA3 -0.262 3.698 3.960 0.001 0.000 0.267 223 G C 0.365 175.104 174.900 -0.268 0.000 0.975 223 G CA 0.364 45.367 45.100 -0.161 0.000 0.644 223 G HN 0.431 nan 8.290 nan 0.000 0.537 224 K N -0.679 119.501 120.400 -0.366 0.000 2.221 224 K HA 0.754 5.074 4.320 0.001 0.000 0.243 224 K C -0.804 175.406 176.600 -0.651 0.000 0.968 224 K CA -0.624 55.473 56.287 -0.316 0.000 0.846 224 K CB 1.578 34.040 32.500 -0.063 0.000 1.141 224 K HN 0.184 nan 8.250 nan 0.000 0.434 225 Y N -1.474 118.837 120.300 0.018 0.000 2.576 225 Y HA 0.410 4.960 4.550 0.000 0.000 0.346 225 Y C 0.728 176.493 175.900 -0.225 0.000 1.018 225 Y CA -1.034 56.988 58.100 -0.130 0.000 1.050 225 Y CB 1.929 40.203 38.460 -0.309 0.000 1.280 225 Y HN 0.701 nan 8.280 nan 0.000 0.474 226 G N 1.000 109.760 108.800 -0.065 0.000 2.415 226 G HA2 0.474 4.434 3.960 0.001 0.000 0.269 226 G HA3 0.474 4.434 3.960 0.001 0.000 0.269 226 G C -1.464 173.016 174.900 -0.700 0.000 1.209 226 G CA -0.173 44.761 45.100 -0.276 0.000 0.835 226 G HN 0.312 nan 8.290 nan 0.000 0.534 227 F N 0.281 119.683 119.950 -0.915 0.000 2.450 227 F HA 0.551 5.078 4.527 0.000 0.000 0.332 227 F C -0.451 174.644 175.800 -1.175 0.000 1.093 227 F CA -0.483 56.878 58.000 -1.064 0.000 1.003 227 F CB 2.029 39.979 39.000 -1.751 0.000 1.151 227 F HN 0.320 nan 8.300 nan 0.000 0.474 228 Y N -0.084 119.831 120.300 -0.642 0.000 2.425 228 Y HA 0.391 4.941 4.550 0.001 0.000 0.344 228 Y C 0.158 175.790 175.900 -0.448 0.000 0.969 228 Y CA -1.431 56.282 58.100 -0.646 0.000 1.052 228 Y CB 1.678 39.374 38.460 -1.273 0.000 1.215 228 Y HN 0.447 nan 8.280 nan 0.000 0.451 229 T N 2.881 117.428 114.554 -0.012 0.000 2.902 229 T HA -0.067 4.283 4.350 0.001 0.000 0.301 229 T C -0.154 174.684 174.700 0.229 0.000 1.012 229 T CA 0.030 62.203 62.100 0.122 0.000 1.151 229 T CB -0.155 68.809 68.868 0.160 0.000 0.946 229 T HN 0.469 nan 8.240 nan 0.000 0.542 230 H N 4.081 123.281 119.070 0.215 0.000 3.089 230 H HA 0.166 4.723 4.556 0.001 0.000 0.262 230 H C 0.897 176.375 175.328 0.250 0.000 1.160 230 H CA -0.453 55.805 56.048 0.350 0.000 1.482 230 H CB 0.178 30.117 29.762 0.295 0.000 1.511 230 H HN 0.391 nan 8.280 nan 0.000 0.483 231 V N 6.220 126.383 119.914 0.415 0.000 2.358 231 V HA -0.255 3.865 4.120 0.001 0.000 0.246 231 V C 2.192 178.480 176.094 0.323 0.000 1.047 231 V CA 1.599 64.099 62.300 0.333 0.000 1.035 231 V CB -0.854 31.141 31.823 0.287 0.000 0.658 231 V HN 0.600 nan 8.190 nan 0.000 0.452 232 F N 1.407 121.548 119.950 0.317 0.000 2.126 232 F HA -0.180 4.348 4.527 0.001 0.000 0.299 232 F C 2.530 178.446 175.800 0.194 0.000 1.096 232 F CA 1.673 59.818 58.000 0.242 0.000 1.255 232 F CB -0.337 38.787 39.000 0.206 0.000 0.997 232 F HN -0.016 nan 8.300 nan 0.000 0.479 233 R N -0.100 120.343 120.500 -0.096 0.000 2.241 233 R HA -0.061 4.280 4.340 0.001 0.000 0.224 233 R C 1.372 177.561 176.300 -0.186 0.000 1.101 233 R CA 1.063 56.977 56.100 -0.309 0.000 0.995 233 R CB -0.353 29.740 30.300 -0.345 0.000 0.870 233 R HN 0.360 nan 8.270 nan 0.000 0.463 234 L N -0.241 120.956 121.223 -0.042 0.000 2.857 234 L HA 0.152 4.493 4.340 0.001 0.000 0.249 234 L C 1.863 178.818 176.870 0.142 0.000 1.172 234 L CA -0.067 54.823 54.840 0.082 0.000 0.980 234 L CB 0.226 42.372 42.059 0.146 0.000 1.299 234 L HN -0.069 nan 8.230 nan 0.000 0.535 235 K N 1.291 121.669 120.400 -0.037 0.000 2.147 235 K HA -0.194 4.126 4.320 0.001 0.000 0.205 235 K C 2.288 178.882 176.600 -0.010 0.000 1.049 235 K CA 1.053 57.328 56.287 -0.019 0.000 0.936 235 K CB 0.170 32.612 32.500 -0.097 0.000 0.722 235 K HN 0.158 nan 8.250 nan 0.000 0.446 236 K N 0.313 120.700 120.400 -0.021 0.000 2.097 236 K HA -0.208 4.112 4.320 0.001 0.000 0.206 236 K C 1.833 178.460 176.600 0.045 0.000 1.049 236 K CA 1.457 57.748 56.287 0.008 0.000 0.933 236 K CB -0.608 31.899 32.500 0.013 0.000 0.717 236 K HN 0.318 nan 8.250 nan 0.000 0.442 237 W N 1.885 123.167 121.300 -0.029 0.000 2.381 237 W HA -0.073 4.587 4.660 0.001 0.000 0.301 237 W C 1.872 178.340 176.519 -0.086 0.000 1.205 237 W CA 1.623 58.943 57.345 -0.041 0.000 1.285 237 W CB -0.287 29.197 29.460 0.040 0.000 1.133 237 W HN 0.002 nan 8.180 nan 0.000 0.521 238 I N 0.890 121.364 120.570 -0.161 0.000 2.118 238 I HA -0.436 3.735 4.170 0.001 0.000 0.241 238 I C 2.604 178.426 176.117 -0.491 0.000 1.070 238 I CA 2.096 63.133 61.300 -0.439 0.000 1.327 238 I CB -0.914 37.022 38.000 -0.107 0.000 1.034 238 I HN 0.124 nan 8.210 nan 0.000 0.405 239 Q N 0.558 120.186 119.800 -0.286 0.000 2.030 239 Q HA -0.294 4.046 4.340 0.001 0.000 0.204 239 Q C 2.227 178.050 176.000 -0.295 0.000 0.986 239 Q CA 1.952 57.602 55.803 -0.254 0.000 0.843 239 Q CB -0.293 28.367 28.738 -0.131 0.000 0.904 239 Q HN 0.383 nan 8.270 nan 0.000 0.420 240 K N 0.630 120.867 120.400 -0.271 0.000 2.032 240 K HA -0.240 4.080 4.320 0.001 0.000 0.218 240 K C 2.093 178.447 176.600 -0.410 0.000 1.054 240 K CA 2.026 58.146 56.287 -0.278 0.000 0.941 240 K CB -0.483 31.885 32.500 -0.220 0.000 0.720 240 K HN 0.225 nan 8.250 nan 0.000 0.449 241 V N 1.693 121.188 119.914 -0.698 0.000 2.515 241 V HA -0.140 3.980 4.120 0.001 0.000 0.250 241 V C 1.959 177.604 176.094 -0.749 0.000 1.058 241 V CA 1.850 63.678 62.300 -0.787 0.000 1.064 241 V CB -0.655 30.496 31.823 -1.121 0.000 0.675 241 V HN 0.508 nan 8.190 nan 0.000 0.461 242 I N -2.008 118.072 120.570 -0.817 0.000 2.761 242 I HA 0.010 4.181 4.170 0.001 0.000 0.261 242 I C 1.847 177.763 176.117 -0.336 0.000 1.198 242 I CA 1.523 62.354 61.300 -0.782 0.000 1.482 242 I CB -0.785 36.464 38.000 -1.252 0.000 1.100 242 I HN 0.181 nan 8.210 nan 0.000 0.445 243 D N 1.487 121.728 120.400 -0.264 0.000 2.123 243 D HA -0.137 4.503 4.640 0.001 0.000 0.200 243 D C 2.313 178.595 176.300 -0.029 0.000 0.976 243 D CA 1.080 55.008 54.000 -0.120 0.000 0.831 243 D CB -0.240 40.497 40.800 -0.105 0.000 0.974 243 D HN 0.431 nan 8.370 nan 0.000 0.469 244 Q N -1.053 118.713 119.800 -0.057 0.000 2.170 244 Q HA -0.072 4.268 4.340 0.001 0.000 0.203 244 Q C -0.050 176.135 176.000 0.307 0.000 0.976 244 Q CA 0.764 56.606 55.803 0.064 0.000 0.858 244 Q CB 0.253 28.982 28.738 -0.014 0.000 0.907 244 Q HN 0.234 nan 8.270 nan 0.000 0.433 245 F N -0.517 119.426 119.950 -0.012 0.000 3.228 245 F HA 0.377 4.904 4.527 0.001 0.000 0.385 245 F C -0.185 175.745 175.800 0.217 0.000 1.247 245 F CA -0.185 57.870 58.000 0.092 0.000 1.211 245 F CB 1.422 40.490 39.000 0.114 0.000 1.719 245 F HN 0.116 nan 8.300 nan 0.000 0.630 246 G N 3.166 111.966 108.800 -0.000 0.000 2.520 246 G HA2 0.076 4.036 3.960 0.001 0.000 0.264 246 G HA3 0.076 4.036 3.960 0.001 0.000 0.264 246 G C -0.584 173.951 174.900 -0.608 0.000 1.140 246 G CA 0.181 45.184 45.100 -0.162 0.000 1.012 246 G HN 0.684 nan 8.290 nan 0.000 0.511 247 E N 0.000 119.860 120.200 -0.567 0.000 2.725 247 E HA 0.000 4.350 4.350 0.001 0.000 0.291 247 E CA 0.000 55.991 56.400 -0.682 0.000 0.976 247 E CB 0.000 29.146 29.700 -0.923 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440