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 1qj6_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 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.018 38.000 0.030 0.000 1.214 17 V N 6.013 125.966 119.914 0.066 0.000 2.407 17 V HA 0.434 4.554 4.120 0.001 0.000 0.278 17 V C 0.777 176.908 176.094 0.062 0.000 1.037 17 V CA -0.318 62.016 62.300 0.056 0.000 0.900 17 V CB 1.230 33.091 31.823 0.064 0.000 0.983 17 V HN 0.851 nan 8.190 nan 0.000 0.459 18 E N 1.747 121.972 120.200 0.042 0.000 2.637 18 E HA -0.183 4.167 4.350 0.001 0.000 0.265 18 E C 0.597 177.223 176.600 0.043 0.000 1.073 18 E CA 0.975 57.397 56.400 0.037 0.000 0.778 18 E CB -1.124 28.599 29.700 0.038 0.000 1.362 18 E HN 0.980 nan 8.360 nan 0.000 0.413 19 G N -0.029 108.793 108.800 0.037 0.000 2.606 19 G HA2 0.671 4.631 3.960 0.001 0.000 0.262 19 G HA3 0.671 4.631 3.960 0.001 0.000 0.262 19 G C 0.093 175.001 174.900 0.014 0.000 1.394 19 G CA 0.381 45.499 45.100 0.031 0.000 1.044 19 G HN 0.320 nan 8.290 nan 0.000 0.553 20 S N -1.464 114.239 115.700 0.005 0.000 2.732 20 S HA 0.516 4.987 4.470 0.001 0.000 0.293 20 S C -1.534 173.057 174.600 -0.015 0.000 1.159 20 S CA -0.843 57.357 58.200 -0.001 0.000 0.847 20 S CB 1.911 65.114 63.200 0.006 0.000 1.169 20 S HN 0.347 nan 8.310 nan 0.000 0.501 21 D N 1.717 122.113 120.400 -0.006 0.000 2.390 21 D HA 0.525 5.165 4.640 0.001 0.000 0.249 21 D C 0.508 176.816 176.300 0.013 0.000 1.144 21 D CA 0.291 54.288 54.000 -0.005 0.000 0.880 21 D CB 1.056 41.870 40.800 0.023 0.000 1.182 21 D HN 0.844 nan 8.370 nan 0.000 0.451 22 A N 3.025 125.849 122.820 0.007 0.000 2.425 22 A HA 0.110 4.430 4.320 0.001 0.000 0.242 22 A C 0.581 178.227 177.584 0.104 0.000 1.077 22 A CA -0.226 51.825 52.037 0.022 0.000 0.781 22 A CB 0.193 19.178 19.000 -0.026 0.000 1.020 22 A HN 0.543 nan 8.150 nan 0.000 0.494 23 E N 0.380 120.578 120.200 -0.003 0.000 2.392 23 E HA 0.272 4.623 4.350 0.001 0.000 0.256 23 E C -0.524 175.994 176.600 -0.137 0.000 1.145 23 E CA -0.221 56.149 56.400 -0.050 0.000 0.929 23 E CB 0.595 30.255 29.700 -0.066 0.000 0.998 23 E HN 0.557 nan 8.360 nan 0.000 0.442 24 I N 1.432 121.861 120.570 -0.235 0.000 2.648 24 I HA 0.000 4.171 4.170 0.001 0.000 0.284 24 I C 1.451 177.487 176.117 -0.134 0.000 1.153 24 I CA 0.902 62.030 61.300 -0.287 0.000 1.426 24 I CB 0.249 38.094 38.000 -0.259 0.000 1.381 24 I HN 0.876 nan 8.210 nan 0.000 0.571 25 G N 4.909 113.659 108.800 -0.085 0.000 2.196 25 G HA2 -0.375 3.586 3.960 0.001 0.000 0.268 25 G HA3 -0.375 3.586 3.960 0.001 0.000 0.268 25 G C 1.007 175.752 174.900 -0.260 0.000 0.975 25 G CA 0.712 45.736 45.100 -0.127 0.000 0.648 25 G HN 0.691 nan 8.290 nan 0.000 0.538 26 M N 0.109 119.553 119.600 -0.260 0.000 2.202 26 M HA 0.078 4.558 4.480 0.001 0.000 0.262 26 M C 1.523 177.458 176.300 -0.609 0.000 1.063 26 M CA 2.064 57.158 55.300 -0.344 0.000 1.097 26 M CB 0.123 32.577 32.600 -0.244 0.000 1.382 26 M HN 0.419 nan 8.290 nan 0.000 0.413 27 S N -0.056 115.239 115.700 -0.675 0.000 2.235 27 S HA 0.330 4.800 4.470 0.001 0.000 0.152 27 S C -2.056 171.874 174.600 -1.117 0.000 1.649 27 S CA -1.239 56.285 58.200 -1.125 0.000 1.277 27 S CB 0.544 63.346 63.200 -0.662 0.000 1.299 27 S HN 0.206 nan 8.310 nan 0.000 0.388 28 P HA 0.088 nan 4.420 nan 0.000 0.242 28 P C 0.686 177.806 177.300 -0.300 0.000 1.197 28 P CA 0.148 62.950 63.100 -0.498 0.000 0.765 28 P CB -0.390 31.124 31.700 -0.310 0.000 0.936 29 W N -0.762 120.519 121.300 -0.031 0.000 3.197 29 W HA 0.366 5.026 4.660 0.001 0.000 0.274 29 W C 0.645 177.186 176.519 0.037 0.000 1.297 29 W CA -0.555 56.781 57.345 -0.015 0.000 1.662 29 W CB -1.446 27.994 29.460 -0.033 0.000 1.106 29 W HN -0.151 nan 8.180 nan 0.000 0.663 30 Q N 2.278 122.083 119.800 0.008 0.000 2.274 30 Q HA 0.279 4.619 4.340 0.001 0.000 0.280 30 Q C -0.699 175.439 176.000 0.230 0.000 1.047 30 Q CA 0.276 56.151 55.803 0.120 0.000 0.907 30 Q CB 0.868 29.563 28.738 -0.072 0.000 1.171 30 Q HN 0.117 nan 8.270 nan 0.000 0.381 31 V N 5.608 125.694 119.914 0.288 0.000 2.715 31 V HA 0.432 4.552 4.120 0.001 0.000 0.310 31 V C -0.232 176.097 176.094 0.392 0.000 1.054 31 V CA -0.905 61.574 62.300 0.298 0.000 0.928 31 V CB 1.825 33.786 31.823 0.230 0.000 1.007 31 V HN 0.950 nan 8.190 nan 0.000 0.437 32 M N 4.184 123.956 119.600 0.287 0.000 2.180 32 M HA 0.546 5.026 4.480 0.001 0.000 0.350 32 M C -1.604 174.802 176.300 0.176 0.000 1.125 32 M CA -0.736 54.685 55.300 0.202 0.000 1.031 32 M CB 1.155 33.666 32.600 -0.148 0.000 1.623 32 M HN 0.506 nan 8.290 nan 0.000 0.451 33 L N 6.127 127.467 121.223 0.196 0.000 2.281 33 L HA 0.425 4.765 4.340 0.001 0.000 0.285 33 L C -1.362 175.620 176.870 0.188 0.000 1.074 33 L CA 0.505 55.446 54.840 0.168 0.000 0.817 33 L CB 0.699 42.835 42.059 0.127 0.000 1.168 33 L HN 0.620 nan 8.230 nan 0.000 0.434 34 F N 4.754 124.707 119.950 0.005 0.000 2.536 34 F HA 0.563 5.091 4.527 0.001 0.000 0.322 34 F C -0.019 175.774 175.800 -0.012 0.000 1.144 34 F CA -0.882 57.107 58.000 -0.018 0.000 0.924 34 F CB 0.950 39.926 39.000 -0.040 0.000 1.181 34 F HN 0.549 nan 8.300 nan 0.000 0.438 35 R N 4.354 124.503 120.500 -0.585 0.000 2.457 35 R HA 0.475 4.816 4.340 0.001 0.000 0.284 35 R C -0.781 175.223 176.300 -0.494 0.000 1.024 35 R CA -0.794 55.066 56.100 -0.401 0.000 1.025 35 R CB 0.989 31.146 30.300 -0.239 0.000 1.063 35 R HN 0.691 nan 8.270 nan 0.000 0.493 36 K N 1.549 121.839 120.400 -0.184 0.000 3.101 36 K HA 0.253 4.573 4.320 0.001 0.000 0.229 36 K C -1.742 174.819 176.600 -0.065 0.000 1.232 36 K CA -1.267 54.980 56.287 -0.065 0.000 1.210 36 K CB -0.007 32.512 32.500 0.031 0.000 1.284 36 K HN 0.544 nan 8.250 nan 0.000 0.448 37 P HA -0.084 nan 4.420 nan 0.000 0.266 37 P C -0.716 176.480 177.300 -0.173 0.000 1.186 37 P CA -0.012 63.031 63.100 -0.094 0.000 0.767 37 P CB 0.588 32.244 31.700 -0.072 0.000 0.820 38 Q N 1.609 121.325 119.800 -0.141 0.000 2.257 38 Q HA 0.089 4.430 4.340 0.001 0.000 0.273 38 Q C 0.190 175.991 176.000 -0.333 0.000 1.153 38 Q CA 0.862 56.513 55.803 -0.254 0.000 0.922 38 Q CB -0.264 28.536 28.738 0.102 0.000 1.242 38 Q HN 0.447 nan 8.270 nan 0.000 0.409 39 E N 1.032 120.822 120.200 -0.684 0.000 2.366 39 E HA 0.396 4.747 4.350 0.001 0.000 0.278 39 E C -1.279 175.030 176.600 -0.485 0.000 0.923 39 E CA -1.261 54.884 56.400 -0.425 0.000 0.761 39 E CB 1.073 30.654 29.700 -0.199 0.000 1.231 39 E HN 0.289 nan 8.360 nan 0.000 0.443 40 L N 3.202 124.375 121.223 -0.083 0.000 2.562 40 L HA 0.073 4.414 4.340 0.001 0.000 0.271 40 L C 0.023 176.897 176.870 0.006 0.000 1.167 40 L CA 0.275 55.145 54.840 0.050 0.000 0.917 40 L CB 0.143 42.264 42.059 0.104 0.000 1.187 40 L HN 0.782 nan 8.230 nan 0.000 0.482 41 L N 4.035 125.266 121.223 0.013 0.000 2.145 41 L HA 0.139 4.480 4.340 0.001 0.000 0.201 41 L C 0.552 177.477 176.870 0.093 0.000 1.075 41 L CA 0.311 55.171 54.840 0.034 0.000 0.773 41 L CB -0.121 41.944 42.059 0.010 0.000 0.936 41 L HN 0.616 nan 8.230 nan 0.000 0.451 42 c N -1.738 116.936 118.600 0.124 0.000 3.312 42 c HA 0.565 5.136 4.570 0.001 0.000 0.332 42 c C 0.491 174.710 174.090 0.215 0.000 1.340 42 c CA -1.142 55.279 56.329 0.152 0.000 1.265 42 c CB 1.034 43.596 42.510 0.085 0.000 1.563 42 c HN 0.464 nan 8.230 nan 0.000 0.471 43 G N 0.323 109.266 108.800 0.237 0.000 2.588 43 G HA2 0.812 4.772 3.960 0.001 0.000 0.281 43 G HA3 0.812 4.772 3.960 0.001 0.000 0.281 43 G C -0.453 174.580 174.900 0.221 0.000 1.236 43 G CA 0.525 45.790 45.100 0.276 0.000 0.969 43 G HN 1.663 nan 8.290 nan 0.000 0.504 44 A N -1.185 121.779 122.820 0.240 0.000 2.511 44 A HA 0.831 5.152 4.320 0.001 0.000 0.293 44 A C -0.407 177.321 177.584 0.240 0.000 1.098 44 A CA 0.197 52.365 52.037 0.218 0.000 0.643 44 A CB 0.988 20.107 19.000 0.199 0.000 1.302 44 A HN 2.125 nan 8.150 nan 0.000 0.446 45 S N -0.278 115.563 115.700 0.236 0.000 2.546 45 S HA 0.694 5.164 4.470 0.001 0.000 0.274 45 S C -1.048 173.695 174.600 0.238 0.000 1.121 45 S CA -0.638 57.717 58.200 0.258 0.000 0.887 45 S CB 1.481 64.834 63.200 0.256 0.000 1.094 45 S HN 1.207 nan 8.310 nan 0.000 0.474 46 L N 3.769 125.143 121.223 0.251 0.000 2.278 46 L HA 0.442 4.782 4.340 0.001 0.000 0.287 46 L C 0.557 177.527 176.870 0.166 0.000 1.072 46 L CA -0.495 54.470 54.840 0.208 0.000 0.819 46 L CB 0.701 42.869 42.059 0.182 0.000 1.176 46 L HN 0.970 nan 8.230 nan 0.000 0.435 47 I N 0.839 121.515 120.570 0.177 0.000 4.070 47 I HA 0.209 4.379 4.170 0.001 0.000 0.328 47 I C 0.639 176.840 176.117 0.140 0.000 1.298 47 I CA -0.084 61.291 61.300 0.125 0.000 1.173 47 I CB 0.539 38.614 38.000 0.125 0.000 1.051 47 I HN 0.541 nan 8.210 nan 0.000 0.409 48 S N 0.545 116.380 115.700 0.224 0.000 2.800 48 S HA 0.202 4.672 4.470 0.001 0.000 0.293 48 S C 0.158 174.975 174.600 0.362 0.000 1.209 48 S CA 0.070 58.433 58.200 0.271 0.000 0.884 48 S CB 0.782 64.162 63.200 0.301 0.000 1.244 48 S HN 0.274 nan 8.310 nan 0.000 0.540 49 D N -0.091 120.542 120.400 0.389 0.000 2.348 49 D HA -0.011 4.630 4.640 0.001 0.000 0.216 49 D C 1.216 177.593 176.300 0.129 0.000 0.970 49 D CA 0.665 54.834 54.000 0.281 0.000 0.889 49 D CB -0.174 40.612 40.800 -0.022 0.000 0.912 49 D HN 0.518 nan 8.370 nan 0.000 0.524 50 R N -1.997 118.561 120.500 0.097 0.000 2.509 50 R HA 0.220 4.560 4.340 0.001 0.000 0.297 50 R C -0.714 175.364 176.300 -0.370 0.000 0.951 50 R CA -0.353 55.660 56.100 -0.145 0.000 1.103 50 R CB 0.678 30.828 30.300 -0.249 0.000 1.283 50 R HN -0.002 nan 8.270 nan 0.000 0.534 51 W N 0.284 121.643 121.300 0.099 0.000 2.683 51 W HA 0.466 5.126 4.660 0.001 0.000 0.329 51 W C -0.881 175.707 176.519 0.115 0.000 1.037 51 W CA -0.703 56.702 57.345 0.100 0.000 1.232 51 W CB 1.838 31.341 29.460 0.072 0.000 1.390 51 W HN -0.351 nan 8.180 nan 0.000 0.465 52 V N 4.862 124.992 119.914 0.360 0.000 2.513 52 V HA 0.450 4.570 4.120 0.001 0.000 0.299 52 V C -0.787 175.495 176.094 0.313 0.000 1.035 52 V CA -1.077 61.395 62.300 0.287 0.000 0.889 52 V CB 1.594 33.540 31.823 0.205 0.000 0.988 52 V HN 0.326 nan 8.190 nan 0.000 0.440 53 L N 4.146 125.529 121.223 0.267 0.000 2.307 53 L HA 0.837 5.178 4.340 0.001 0.000 0.284 53 L C -0.031 176.972 176.870 0.223 0.000 1.023 53 L CA 0.907 55.900 54.840 0.255 0.000 0.810 53 L CB 1.749 43.946 42.059 0.230 0.000 1.231 53 L HN 0.868 nan 8.230 nan 0.000 0.423 54 T N 2.887 117.566 114.554 0.208 0.000 2.681 54 T HA 0.810 5.161 4.350 0.001 0.000 0.296 54 T C -1.245 173.519 174.700 0.107 0.000 1.157 54 T CA -0.084 62.107 62.100 0.151 0.000 1.025 54 T CB 1.279 70.219 68.868 0.120 0.000 1.441 54 T HN 0.810 nan 8.240 nan 0.000 0.504 55 A N 0.748 123.585 122.820 0.028 0.000 2.363 55 A HA 0.680 5.001 4.320 0.001 0.000 0.270 55 A C 1.521 179.008 177.584 -0.163 0.000 1.121 55 A CA 0.285 52.293 52.037 -0.047 0.000 0.800 55 A CB 0.123 19.067 19.000 -0.092 0.000 1.052 55 A HN 1.170 nan 8.150 nan 0.000 0.493 56 A N 1.487 124.166 122.820 -0.235 0.000 1.978 56 A HA -0.200 4.120 4.320 0.001 0.000 0.220 56 A C 1.850 179.220 177.584 -0.357 0.000 1.170 56 A CA 1.910 53.690 52.037 -0.429 0.000 0.636 56 A CB -1.046 17.342 19.000 -1.020 0.000 0.810 56 A HN 1.127 nan 8.150 nan 0.000 0.448 57 H N -1.323 117.614 119.070 -0.222 0.000 2.489 57 H HA -0.129 4.428 4.556 0.001 0.000 0.293 57 H C 1.882 177.239 175.328 0.049 0.000 1.066 57 H CA 1.515 57.581 56.048 0.030 0.000 1.305 57 H CB -0.855 28.996 29.762 0.148 0.000 1.386 57 H HN 0.432 nan 8.280 nan 0.000 0.551 58 c N 1.216 119.536 118.600 -0.466 0.000 2.411 58 c HA 0.036 4.606 4.570 0.001 0.000 0.279 58 c C 1.714 175.768 174.090 -0.061 0.000 1.288 58 c CA 0.207 56.412 56.329 -0.207 0.000 1.764 58 c CB -0.890 41.512 42.510 -0.179 0.000 1.974 58 c HN 0.347 nan 8.230 nan 0.000 0.498 59 L N -0.088 121.102 121.223 -0.055 0.000 2.376 59 L HA 0.439 4.779 4.340 0.001 0.000 0.267 59 L C 0.792 177.657 176.870 -0.008 0.000 1.035 59 L CA -0.229 54.600 54.840 -0.019 0.000 0.800 59 L CB 0.830 42.883 42.059 -0.009 0.000 1.290 59 L HN 0.138 nan 8.230 nan 0.000 0.462 60 T N -3.740 110.804 114.554 -0.018 0.000 2.910 60 T HA 0.289 4.640 4.350 0.001 0.000 0.279 60 T C 0.730 175.419 174.700 -0.018 0.000 0.989 60 T CA -0.624 61.465 62.100 -0.018 0.000 0.968 60 T CB 1.309 70.166 68.868 -0.019 0.000 1.135 60 T HN 0.531 nan 8.240 nan 0.000 0.562 61 E N 0.665 120.850 120.200 -0.025 0.000 2.070 61 E HA -0.140 4.210 4.350 0.001 0.000 0.197 61 E C 1.925 178.517 176.600 -0.014 0.000 1.004 61 E CA 1.839 58.225 56.400 -0.023 0.000 0.805 61 E CB -0.591 29.087 29.700 -0.037 0.000 0.744 61 E HN 0.732 nan 8.360 nan 0.000 0.451 62 N N 0.592 119.283 118.700 -0.016 0.000 2.520 62 N HA -0.098 4.642 4.740 0.001 0.000 0.185 62 N C 0.531 176.034 175.510 -0.011 0.000 1.068 62 N CA 0.816 53.859 53.050 -0.012 0.000 0.911 62 N CB 0.136 38.615 38.487 -0.012 0.000 0.961 62 N HN 0.130 nan 8.380 nan 0.000 0.446 63 D N -0.004 120.387 120.400 -0.015 0.000 2.347 63 D HA 0.066 4.706 4.640 0.001 0.000 0.215 63 D C -0.028 176.260 176.300 -0.020 0.000 0.976 63 D CA 0.636 54.623 54.000 -0.021 0.000 0.884 63 D CB 0.389 41.173 40.800 -0.027 0.000 0.915 63 D HN 0.244 nan 8.370 nan 0.000 0.526 64 L N 0.367 121.589 121.223 -0.002 0.000 2.370 64 L HA 0.453 4.794 4.340 0.001 0.000 0.266 64 L C -0.509 176.391 176.870 0.050 0.000 1.002 64 L CA -0.705 54.145 54.840 0.016 0.000 0.818 64 L CB 2.600 44.671 42.059 0.020 0.000 1.325 64 L HN -0.331 nan 8.230 nan 0.000 0.418 65 L N 2.314 123.599 121.223 0.102 0.000 2.346 65 L HA 0.595 4.935 4.340 0.001 0.000 0.276 65 L C -0.561 176.394 176.870 0.142 0.000 1.006 65 L CA -0.947 53.969 54.840 0.127 0.000 0.817 65 L CB 2.366 44.531 42.059 0.177 0.000 1.272 65 L HN 0.254 nan 8.230 nan 0.000 0.421 66 V N 3.571 123.544 119.914 0.100 0.000 2.465 66 V HA 0.393 4.514 4.120 0.001 0.000 0.279 66 V C -0.062 176.079 176.094 0.078 0.000 1.045 66 V CA -0.376 61.985 62.300 0.103 0.000 0.938 66 V CB 1.467 33.345 31.823 0.092 0.000 0.986 66 V HN 0.680 nan 8.190 nan 0.000 0.467 67 R N 6.101 126.639 120.500 0.064 0.000 2.393 67 R HA 0.675 5.015 4.340 0.001 0.000 0.315 67 R C -1.143 175.188 176.300 0.050 0.000 0.952 67 R CA -0.482 55.624 56.100 0.010 0.000 0.842 67 R CB 1.815 32.048 30.300 -0.112 0.000 1.163 67 R HN 0.572 nan 8.270 nan 0.000 0.450 68 I N 0.950 121.558 120.570 0.064 0.000 2.474 68 I HA 0.455 4.625 4.170 0.001 0.000 0.294 68 I C 0.889 177.060 176.117 0.090 0.000 1.005 68 I CA -0.519 60.844 61.300 0.105 0.000 1.113 68 I CB 2.095 40.169 38.000 0.122 0.000 1.289 68 I HN 0.940 nan 8.210 nan 0.000 0.436 69 G N 3.890 112.760 108.800 0.117 0.000 2.163 69 G HA2 -0.185 3.775 3.960 0.001 0.000 0.213 69 G HA3 -0.185 3.775 3.960 0.001 0.000 0.213 69 G C 0.056 174.995 174.900 0.066 0.000 0.991 69 G CA -0.560 44.602 45.100 0.105 0.000 0.653 69 G HN 0.566 nan 8.290 nan 0.000 0.518 70 K N -0.855 119.625 120.400 0.133 0.000 2.118 70 K HA 0.602 4.922 4.320 0.001 0.000 0.264 70 K C 0.700 177.526 176.600 0.377 0.000 1.000 70 K CA -0.344 56.038 56.287 0.159 0.000 0.929 70 K CB 1.323 33.842 32.500 0.031 0.000 1.021 70 K HN 0.292 nan 8.250 nan 0.000 0.463 71 H N -0.198 118.965 119.070 0.155 0.000 2.067 71 H HA 0.113 4.669 4.556 0.001 0.000 0.220 71 H C 0.100 175.618 175.328 0.315 0.000 0.883 71 H CA 0.264 56.440 56.048 0.213 0.000 1.042 71 H CB 0.351 30.132 29.762 0.031 0.000 1.305 71 H HN 0.484 nan 8.280 nan 0.000 0.430 72 S N 1.217 116.963 115.700 0.076 0.000 2.537 72 S HA 0.019 4.489 4.470 0.001 0.000 0.286 72 S C 1.540 176.055 174.600 -0.143 0.000 1.299 72 S CA -0.067 58.117 58.200 -0.026 0.000 1.067 72 S CB 0.436 63.604 63.200 -0.053 0.000 0.864 72 S HN 0.538 nan 8.310 nan 0.000 0.494 73 R N 2.402 122.807 120.500 -0.159 0.000 2.073 73 R HA -0.091 4.249 4.340 0.001 0.000 0.234 73 R C 2.014 178.113 176.300 -0.334 0.000 1.134 73 R CA 2.175 57.998 56.100 -0.463 0.000 0.952 73 R CB -0.687 29.531 30.300 -0.137 0.000 0.850 73 R HN 0.844 nan 8.270 nan 0.000 0.433 74 T N -2.266 112.189 114.554 -0.166 0.000 3.015 74 T HA 0.125 4.475 4.350 0.001 0.000 0.250 74 T C 1.033 175.673 174.700 -0.100 0.000 1.057 74 T CA -0.391 61.641 62.100 -0.115 0.000 1.066 74 T CB -0.028 68.810 68.868 -0.050 0.000 0.959 74 T HN 0.092 nan 8.240 nan 0.000 0.488 75 R N 0.695 121.137 120.500 -0.097 0.000 2.570 75 R HA 0.150 4.491 4.340 0.001 0.000 0.277 75 R C 0.220 176.472 176.300 -0.081 0.000 1.039 75 R CA -0.396 55.661 56.100 -0.072 0.000 1.065 75 R CB 0.127 30.379 30.300 -0.080 0.000 0.964 75 R HN 0.402 nan 8.270 nan 0.000 0.428 76 Y N 3.525 123.739 120.300 -0.143 0.000 2.697 76 Y HA 0.007 4.557 4.550 0.001 0.000 0.471 76 Y C 1.514 177.343 175.900 -0.118 0.000 1.418 76 Y CA 0.604 58.613 58.100 -0.152 0.000 2.076 76 Y CB 0.336 38.718 38.460 -0.130 0.000 1.805 76 Y HN 0.710 nan 8.280 nan 0.000 0.660 77 R N -1.043 119.091 120.500 -0.610 0.000 3.062 77 R HA 0.237 4.578 4.340 0.001 0.000 0.161 77 R C 0.286 176.428 176.300 -0.263 0.000 0.778 77 R CA 0.503 56.308 56.100 -0.491 0.000 1.168 77 R CB -0.071 30.140 30.300 -0.150 0.000 1.618 77 R HN 0.732 nan 8.270 nan 0.000 0.566 78 N N -0.043 118.541 118.700 -0.194 0.000 2.238 78 N HA 0.269 5.010 4.740 0.001 0.000 0.222 78 N C 0.493 175.937 175.510 -0.110 0.000 1.133 78 N CA -0.003 52.980 53.050 -0.112 0.000 0.854 78 N CB 0.865 39.321 38.487 -0.051 0.000 1.041 78 N HN 0.193 nan 8.380 nan 0.000 0.510 79 I N -0.065 120.385 120.570 -0.200 0.000 3.570 79 I HA 0.014 4.185 4.170 0.001 0.000 0.270 79 I C 0.766 176.796 176.117 -0.146 0.000 1.162 79 I CA 0.001 61.163 61.300 -0.230 0.000 1.413 79 I CB 0.297 38.022 38.000 -0.458 0.000 1.437 79 I HN 0.132 nan 8.210 nan 0.000 0.457 80 E N 2.948 123.026 120.200 -0.203 0.000 2.374 80 E HA 0.264 4.614 4.350 0.001 0.000 0.260 80 E C -0.681 175.895 176.600 -0.038 0.000 1.101 80 E CA -0.493 55.839 56.400 -0.113 0.000 0.907 80 E CB 0.899 30.503 29.700 -0.159 0.000 1.014 80 E HN -0.064 nan 8.360 nan 0.000 0.427 81 K N 2.440 122.852 120.400 0.021 0.000 2.292 81 K HA 0.443 4.764 4.320 0.001 0.000 0.257 81 K C -0.573 176.059 176.600 0.054 0.000 0.940 81 K CA -0.683 55.635 56.287 0.051 0.000 0.811 81 K CB 1.714 34.255 32.500 0.069 0.000 1.120 81 K HN 0.569 nan 8.250 nan 0.000 0.428 82 I N 1.647 122.255 120.570 0.063 0.000 2.359 82 I HA 0.264 4.435 4.170 0.001 0.000 0.294 82 I C -0.002 176.139 176.117 0.040 0.000 0.987 82 I CA -0.384 60.944 61.300 0.047 0.000 1.225 82 I CB 1.763 39.788 38.000 0.042 0.000 1.366 82 I HN 0.393 nan 8.210 nan 0.000 0.466 83 S N 6.197 121.921 115.700 0.040 0.000 2.599 83 S HA 0.656 5.127 4.470 0.001 0.000 0.287 83 S C -0.528 174.087 174.600 0.026 0.000 1.105 83 S CA -0.887 57.330 58.200 0.028 0.000 0.899 83 S CB 2.325 65.541 63.200 0.026 0.000 1.100 83 S HN 0.448 nan 8.310 nan 0.000 0.482 84 M N 1.795 121.400 119.600 0.008 0.000 2.528 84 M HA 0.518 4.998 4.480 0.001 0.000 0.318 84 M C -1.150 175.140 176.300 -0.016 0.000 1.195 84 M CA -0.621 54.680 55.300 0.002 0.000 1.000 84 M CB 0.914 33.512 32.600 -0.004 0.000 1.615 84 M HN 0.404 nan 8.290 nan 0.000 0.469 85 L N 1.158 122.371 121.223 -0.016 0.000 2.307 85 L HA 0.276 4.616 4.340 0.001 0.000 0.282 85 L C 1.075 177.914 176.870 -0.052 0.000 1.051 85 L CA -0.228 54.590 54.840 -0.037 0.000 0.804 85 L CB 1.223 43.268 42.059 -0.023 0.000 1.197 85 L HN 0.816 nan 8.230 nan 0.000 0.431 86 E N 1.257 121.408 120.200 -0.082 0.000 2.251 86 E HA 0.139 4.489 4.350 0.001 0.000 0.194 86 E C 0.125 176.673 176.600 -0.087 0.000 0.964 86 E CA 0.091 56.447 56.400 -0.073 0.000 0.868 86 E CB 0.724 30.384 29.700 -0.068 0.000 0.828 86 E HN 0.206 nan 8.360 nan 0.000 0.481 87 K N 1.006 121.328 120.400 -0.130 0.000 2.501 87 K HA 0.436 4.756 4.320 0.001 0.000 0.252 87 K C -1.508 174.912 176.600 -0.301 0.000 0.934 87 K CA -0.633 55.511 56.287 -0.239 0.000 0.797 87 K CB 2.134 34.469 32.500 -0.275 0.000 1.270 87 K HN 0.087 nan 8.250 nan 0.000 0.431 88 I N 3.632 124.008 120.570 -0.323 0.000 2.392 88 I HA 0.312 4.483 4.170 0.001 0.000 0.295 88 I C -0.821 175.080 176.117 -0.360 0.000 0.985 88 I CA -0.918 60.264 61.300 -0.196 0.000 1.221 88 I CB 0.899 38.870 38.000 -0.049 0.000 1.366 88 I HN 0.416 nan 8.210 nan 0.000 0.467 89 Y N 6.244 126.704 120.300 0.267 0.000 2.326 89 Y HA 0.520 5.070 4.550 0.001 0.000 0.331 89 Y C -0.021 176.126 175.900 0.412 0.000 0.962 89 Y CA -0.581 57.722 58.100 0.337 0.000 1.167 89 Y CB 1.230 39.908 38.460 0.364 0.000 1.148 89 Y HN 0.308 nan 8.280 nan 0.000 0.463 90 I N 3.187 124.021 120.570 0.440 0.000 2.437 90 I HA 0.165 4.336 4.170 0.001 0.000 0.298 90 I C 0.394 176.611 176.117 0.167 0.000 0.984 90 I CA -1.008 60.462 61.300 0.283 0.000 1.214 90 I CB 0.907 39.014 38.000 0.179 0.000 1.365 90 I HN 0.598 nan 8.210 nan 0.000 0.469 91 H N 8.339 127.178 119.070 -0.384 0.000 3.157 91 H HA 0.003 4.559 4.556 0.001 0.000 0.299 91 H C -1.598 173.615 175.328 -0.191 0.000 0.961 91 H CA -0.930 54.652 56.048 -0.776 0.000 1.428 91 H CB 1.106 30.323 29.762 -0.908 0.000 1.459 91 H HN 0.354 nan 8.280 nan 0.000 0.566 92 P HA -0.112 nan 4.420 nan 0.000 0.225 92 P C 0.298 177.697 177.300 0.165 0.000 1.148 92 P CA 1.184 64.324 63.100 0.067 0.000 0.779 92 P CB 0.246 31.958 31.700 0.020 0.000 0.780 93 R N -1.457 119.246 120.500 0.338 0.000 2.586 93 R HA 0.142 4.482 4.340 0.001 0.000 0.336 93 R C 0.196 176.547 176.300 0.086 0.000 1.060 93 R CA -0.749 55.456 56.100 0.176 0.000 1.079 93 R CB -0.466 29.906 30.300 0.121 0.000 1.317 93 R HN 0.101 nan 8.270 nan 0.000 0.568 94 Y N 2.354 122.680 120.300 0.044 0.000 2.805 94 Y HA -0.066 4.485 4.550 0.001 0.000 0.331 94 Y C 0.101 175.997 175.900 -0.006 0.000 1.241 94 Y CA -0.498 57.601 58.100 -0.003 0.000 1.546 94 Y CB 0.140 38.656 38.460 0.093 0.000 1.248 94 Y HN -0.060 nan 8.280 nan 0.000 0.559 95 N N 8.574 127.070 118.700 -0.341 0.000 3.083 95 N HA 0.029 4.770 4.740 0.001 0.000 0.260 95 N C -0.287 174.860 175.510 -0.605 0.000 1.163 95 N CA -0.538 52.204 53.050 -0.514 0.000 1.060 95 N CB -0.299 38.000 38.487 -0.313 0.000 1.345 95 N HN 0.794 nan 8.380 nan 0.000 0.515 96 W N 3.069 123.870 121.300 -0.831 0.000 2.423 96 W HA 0.181 4.841 4.660 0.001 0.000 0.447 96 W C 0.857 177.192 176.519 -0.307 0.000 0.711 96 W CA -0.593 56.423 57.345 -0.548 0.000 2.283 96 W CB -0.787 28.387 29.460 -0.478 0.000 0.914 96 W HN 0.467 nan 8.180 nan 0.000 0.641 97 E N 3.014 122.993 120.200 -0.368 0.000 2.241 97 E HA -0.364 3.986 4.350 0.001 0.000 0.244 97 E C 1.149 177.555 176.600 -0.323 0.000 1.070 97 E CA 3.158 59.380 56.400 -0.296 0.000 0.998 97 E CB -0.215 29.325 29.700 -0.268 0.000 0.879 97 E HN 0.456 nan 8.360 nan 0.000 0.501 98 N N -0.982 117.519 118.700 -0.331 0.000 2.184 98 N HA 0.071 4.812 4.740 0.001 0.000 0.234 98 N C 0.184 175.425 175.510 -0.449 0.000 1.282 98 N CA 0.197 52.984 53.050 -0.439 0.000 0.877 98 N CB 0.043 38.314 38.487 -0.359 0.000 1.184 98 N HN 0.353 nan 8.380 nan 0.000 0.510 99 L N -0.107 120.960 121.223 -0.260 0.000 3.843 99 L HA -0.243 4.098 4.340 0.001 0.000 0.411 99 L C -0.586 176.344 176.870 0.101 0.000 1.205 99 L CA 0.633 55.466 54.840 -0.010 0.000 0.945 99 L CB -1.867 40.188 42.059 -0.007 0.000 1.929 99 L HN 0.241 nan 8.230 nan 0.000 0.934 100 D N 1.187 121.588 120.400 0.002 0.000 2.424 100 D HA 0.266 4.906 4.640 0.001 0.000 0.244 100 D C 0.925 177.251 176.300 0.043 0.000 1.134 100 D CA 0.293 54.306 54.000 0.023 0.000 0.881 100 D CB 0.459 41.224 40.800 -0.058 0.000 1.191 100 D HN 0.194 nan 8.370 nan 0.000 0.445 101 R N 1.861 122.356 120.500 -0.008 0.000 3.332 101 R HA -0.203 4.138 4.340 0.001 0.000 0.263 101 R C -0.817 175.493 176.300 0.017 0.000 1.053 101 R CA 0.458 56.478 56.100 -0.133 0.000 0.705 101 R CB -1.588 28.403 30.300 -0.515 0.000 1.166 101 R HN 0.467 nan 8.270 nan 0.000 0.427 102 D N 1.331 121.798 120.400 0.110 0.000 2.545 102 D HA 0.303 4.944 4.640 0.001 0.000 0.227 102 D C -0.201 176.099 176.300 0.001 0.000 1.150 102 D CA 0.257 54.303 54.000 0.076 0.000 1.046 102 D CB 0.100 41.045 40.800 0.241 0.000 1.098 102 D HN 0.372 nan 8.370 nan 0.000 0.502 103 I N 0.890 121.404 120.570 -0.094 0.000 2.827 103 I HA 0.680 4.851 4.170 0.001 0.000 0.298 103 I C -1.799 174.328 176.117 0.017 0.000 1.235 103 I CA -0.634 60.673 61.300 0.013 0.000 1.021 103 I CB 1.784 39.837 38.000 0.088 0.000 1.259 103 I HN 0.239 nan 8.210 nan 0.000 0.427 104 A N 6.941 129.892 122.820 0.219 0.000 2.566 104 A HA 0.731 5.051 4.320 0.001 0.000 0.297 104 A C -2.137 175.718 177.584 0.452 0.000 1.059 104 A CA -0.463 51.794 52.037 0.366 0.000 0.691 104 A CB 1.496 20.607 19.000 0.185 0.000 1.282 104 A HN 0.602 nan 8.150 nan 0.000 0.401 105 L N 1.960 123.533 121.223 0.583 0.000 2.307 105 L HA 0.641 4.982 4.340 0.001 0.000 0.284 105 L C -0.365 176.862 176.870 0.594 0.000 1.023 105 L CA -0.227 54.938 54.840 0.542 0.000 0.810 105 L CB 1.729 44.036 42.059 0.414 0.000 1.231 105 L HN 0.768 nan 8.230 nan 0.000 0.423 106 M N 3.823 123.719 119.600 0.493 0.000 2.227 106 M HA 0.394 4.874 4.480 0.001 0.000 0.335 106 M C -0.529 175.850 176.300 0.131 0.000 1.053 106 M CA -0.432 55.050 55.300 0.304 0.000 0.973 106 M CB 2.006 34.706 32.600 0.166 0.000 1.623 106 M HN 0.339 nan 8.290 nan 0.000 0.434 107 K N 3.888 124.196 120.400 -0.154 0.000 2.258 107 K HA 0.506 4.827 4.320 0.001 0.000 0.284 107 K C -1.102 175.284 176.600 -0.358 0.000 1.051 107 K CA -0.369 55.502 56.287 -0.693 0.000 0.923 107 K CB 0.766 32.803 32.500 -0.772 0.000 1.046 107 K HN 0.709 nan 8.250 nan 0.000 0.474 108 L N 4.439 125.446 121.223 -0.360 0.000 2.395 108 L HA 0.145 4.485 4.340 0.001 0.000 0.269 108 L C 1.530 178.298 176.870 -0.170 0.000 1.133 108 L CA -0.192 54.538 54.840 -0.184 0.000 0.812 108 L CB 0.855 42.842 42.059 -0.121 0.000 1.125 108 L HN 0.743 nan 8.230 nan 0.000 0.452 109 K N 1.331 121.671 120.400 -0.100 0.000 2.147 109 K HA -0.105 4.216 4.320 0.001 0.000 0.205 109 K C 0.108 176.661 176.600 -0.078 0.000 1.049 109 K CA 1.358 57.597 56.287 -0.080 0.000 0.936 109 K CB 0.238 32.709 32.500 -0.048 0.000 0.722 109 K HN 0.563 nan 8.250 nan 0.000 0.446 110 K N -0.547 119.809 120.400 -0.072 0.000 2.551 110 K HA 0.349 4.669 4.320 0.001 0.000 0.269 110 K C -3.163 173.400 176.600 -0.062 0.000 0.949 110 K CA -2.052 54.195 56.287 -0.066 0.000 0.849 110 K CB 1.620 34.093 32.500 -0.045 0.000 1.411 110 K HN -0.325 nan 8.250 nan 0.000 0.432 111 P HA 0.017 nan 4.420 nan 0.000 0.269 111 P C -0.334 176.947 177.300 -0.032 0.000 1.209 111 P CA -0.576 62.491 63.100 -0.055 0.000 0.776 111 P CB 0.536 32.190 31.700 -0.076 0.000 0.876 112 V N -0.388 119.533 119.914 0.010 0.000 2.686 112 V HA 0.671 4.791 4.120 0.001 0.000 0.295 112 V C 0.336 176.414 176.094 -0.026 0.000 1.057 112 V CA -1.213 61.114 62.300 0.045 0.000 1.012 112 V CB 0.574 32.486 31.823 0.148 0.000 1.006 112 V HN 0.633 nan 8.190 nan 0.000 0.477 113 A N 3.421 126.238 122.820 -0.004 0.000 2.331 113 A HA 0.744 5.064 4.320 0.001 0.000 0.283 113 A C -0.296 177.370 177.584 0.136 0.000 1.142 113 A CA -0.402 51.600 52.037 -0.059 0.000 0.812 113 A CB -0.040 18.943 19.000 -0.028 0.000 1.074 113 A HN 0.607 nan 8.150 nan 0.000 0.497 114 F N 1.402 121.384 119.950 0.053 0.000 2.444 114 F HA 0.523 5.051 4.527 0.001 0.000 0.331 114 F C 1.329 177.170 175.800 0.069 0.000 1.167 114 F CA -0.121 57.928 58.000 0.081 0.000 1.262 114 F CB 0.628 39.699 39.000 0.118 0.000 1.196 114 F HN 0.778 nan 8.300 nan 0.000 0.583 115 S N -0.837 115.030 115.700 0.278 0.000 2.757 115 S HA 0.315 4.785 4.470 0.001 0.000 0.285 115 S C -0.007 174.554 174.600 -0.065 0.000 1.196 115 S CA -0.747 57.506 58.200 0.089 0.000 0.856 115 S CB 1.137 64.400 63.200 0.104 0.000 1.212 115 S HN 0.334 nan 8.310 nan 0.000 0.516 116 D N -0.020 120.186 120.400 -0.323 0.000 2.309 116 D HA 0.042 4.683 4.640 0.001 0.000 0.212 116 D C 0.665 176.609 176.300 -0.594 0.000 0.968 116 D CA 1.464 55.127 54.000 -0.561 0.000 0.882 116 D CB -0.284 39.992 40.800 -0.874 0.000 0.918 116 D HN 0.577 nan 8.370 nan 0.000 0.503 117 Y N -0.691 119.594 120.300 -0.024 0.000 2.442 117 Y HA 0.357 4.908 4.550 0.001 0.000 0.250 117 Y C 0.758 176.637 175.900 -0.035 0.000 1.113 117 Y CA -0.271 57.798 58.100 -0.053 0.000 1.273 117 Y CB 0.855 39.292 38.460 -0.038 0.000 1.138 117 Y HN -0.184 nan 8.280 nan 0.000 0.522 118 I N 0.585 121.228 120.570 0.123 0.000 2.468 118 I HA 0.345 4.515 4.170 0.001 0.000 0.284 118 I C -1.329 174.828 176.117 0.066 0.000 1.038 118 I CA -0.503 60.870 61.300 0.121 0.000 1.083 118 I CB 1.487 39.612 38.000 0.209 0.000 1.223 118 I HN 0.022 nan 8.210 nan 0.000 0.443 119 H N 7.234 126.188 119.070 -0.192 0.000 3.087 119 H HA 0.386 4.942 4.556 0.001 0.000 0.348 119 H C -2.911 172.296 175.328 -0.201 0.000 1.092 119 H CA -0.922 54.889 56.048 -0.395 0.000 1.285 119 H CB 2.969 32.618 29.762 -0.190 0.000 1.875 119 H HN 0.224 nan 8.280 nan 0.000 0.512 120 P HA 0.100 nan 4.420 nan 0.000 0.274 120 P C -0.492 176.795 177.300 -0.022 0.000 1.237 120 P CA -0.314 62.640 63.100 -0.242 0.000 0.793 120 P CB 1.700 33.210 31.700 -0.317 0.000 0.977 121 V N 2.121 122.000 119.914 -0.059 0.000 2.863 121 V HA 0.224 4.344 4.120 0.001 0.000 0.307 121 V C -0.014 175.915 176.094 -0.276 0.000 1.061 121 V CA -0.433 61.609 62.300 -0.429 0.000 1.024 121 V CB 1.236 32.469 31.823 -0.983 0.000 1.049 121 V HN 0.703 nan 8.190 nan 0.000 0.471 122 C N 5.331 124.415 119.300 -0.360 0.000 2.459 122 C HA 0.486 4.947 4.460 0.001 0.000 0.374 122 C C 0.245 175.212 174.990 -0.038 0.000 1.241 122 C CA -0.888 57.987 59.018 -0.238 0.000 2.352 122 C CB -0.089 27.328 27.740 -0.538 0.000 2.490 122 C HN 0.710 nan 8.230 nan 0.000 0.583 123 L N 4.551 125.829 121.223 0.091 0.000 2.357 123 L HA 0.420 4.761 4.340 0.001 0.000 0.273 123 L C -1.766 175.299 176.870 0.323 0.000 1.080 123 L CA -1.263 53.696 54.840 0.198 0.000 0.803 123 L CB 0.952 43.101 42.059 0.150 0.000 1.174 123 L HN 0.481 nan 8.230 nan 0.000 0.443 124 P HA 0.158 nan 4.420 nan 0.000 0.277 124 P C -1.589 175.761 177.300 0.083 0.000 1.240 124 P CA -0.528 62.630 63.100 0.097 0.000 0.798 124 P CB 1.017 32.719 31.700 0.004 0.000 0.979 125 D N 0.107 120.422 120.400 -0.143 0.000 2.437 125 D HA 0.280 4.920 4.640 0.001 0.000 0.259 125 D C 1.413 177.288 176.300 -0.707 0.000 1.118 125 D CA -0.812 53.061 54.000 -0.211 0.000 1.017 125 D CB 0.688 41.417 40.800 -0.118 0.000 1.120 125 D HN 0.064 nan 8.370 nan 0.000 0.541 126 R N 0.195 120.245 120.500 -0.750 0.000 2.133 126 R HA -0.246 4.094 4.340 0.001 0.000 0.245 126 R C 1.488 177.483 176.300 -0.507 0.000 1.137 126 R CA 1.935 57.551 56.100 -0.807 0.000 0.947 126 R CB -0.651 29.496 30.300 -0.254 0.000 0.865 126 R HN 0.629 nan 8.270 nan 0.000 0.437 127 E N -0.233 119.771 120.200 -0.326 0.000 2.216 127 E HA -0.022 4.329 4.350 0.001 0.000 0.192 127 E C -0.071 176.361 176.600 -0.280 0.000 0.988 127 E CA 0.925 57.176 56.400 -0.248 0.000 0.834 127 E CB -0.003 29.599 29.700 -0.162 0.000 0.772 127 E HN 0.359 nan 8.360 nan 0.000 0.479 128 T N 2.422 116.756 114.554 -0.367 0.000 2.761 128 T HA 0.110 4.460 4.350 0.001 0.000 0.287 128 T C 0.835 175.310 174.700 -0.376 0.000 0.931 128 T CA 0.085 61.926 62.100 -0.433 0.000 1.164 128 T CB 0.851 69.284 68.868 -0.726 0.000 0.876 128 T HN 0.048 nan 8.240 nan 0.000 0.534 129 L N 2.633 123.799 121.223 -0.095 0.000 2.208 129 L HA -0.126 4.215 4.340 0.001 0.000 0.478 129 L C 0.709 177.523 176.870 -0.093 0.000 0.724 129 L CA 0.881 55.727 54.840 0.009 0.000 2.975 129 L CB -1.014 41.010 42.059 -0.058 0.000 0.837 129 L HN 0.665 nan 8.230 nan 0.000 0.703 130 L N 1.951 123.044 121.223 -0.217 0.000 2.376 130 L HA 0.169 4.510 4.340 0.001 0.000 0.250 130 L C 0.286 176.938 176.870 -0.362 0.000 1.335 130 L CA 0.516 55.163 54.840 -0.321 0.000 1.214 130 L CB -0.241 41.603 42.059 -0.358 0.000 1.395 130 L HN 0.287 nan 8.230 nan 0.000 0.424 131 Q N 1.405 120.906 119.800 -0.499 0.000 2.372 131 Q HA 0.535 4.876 4.340 0.001 0.000 0.273 131 Q C -0.310 175.396 176.000 -0.490 0.000 1.078 131 Q CA -0.848 54.598 55.803 -0.595 0.000 0.806 131 Q CB 2.667 30.809 28.738 -0.994 0.000 1.332 131 Q HN 0.535 nan 8.270 nan 0.000 0.435 132 A N 0.708 123.344 122.820 -0.308 0.000 2.540 132 A HA 0.427 4.747 4.320 0.001 0.000 0.239 132 A C 1.187 178.703 177.584 -0.112 0.000 1.061 132 A CA 1.257 53.183 52.037 -0.184 0.000 0.758 132 A CB -0.549 18.369 19.000 -0.136 0.000 0.991 132 A HN 1.063 nan 8.150 nan 0.000 0.502 133 G N 0.556 109.343 108.800 -0.023 0.000 2.284 133 G HA2 -0.219 3.742 3.960 0.001 0.000 0.230 133 G HA3 -0.219 3.742 3.960 0.001 0.000 0.230 133 G C 0.086 175.127 174.900 0.236 0.000 1.021 133 G CA 0.301 45.453 45.100 0.088 0.000 0.619 133 G HN 0.778 nan 8.290 nan 0.000 0.510 134 Y N 2.205 122.470 120.300 -0.058 0.000 2.359 134 Y HA 0.534 5.084 4.550 0.001 0.000 0.330 134 Y C 1.176 177.056 175.900 -0.033 0.000 1.143 134 Y CA -0.796 57.273 58.100 -0.052 0.000 1.318 134 Y CB 0.627 39.044 38.460 -0.071 0.000 1.234 134 Y HN 0.132 nan 8.280 nan 0.000 0.522 135 K N 1.934 122.384 120.400 0.082 0.000 2.172 135 K HA 0.602 4.922 4.320 0.001 0.000 0.276 135 K C 0.412 177.000 176.600 -0.020 0.000 1.013 135 K CA -0.442 55.865 56.287 0.033 0.000 0.913 135 K CB 1.187 33.689 32.500 0.004 0.000 1.055 135 K HN 0.862 nan 8.250 nan 0.000 0.461 136 G N 1.235 109.966 108.800 -0.114 0.000 3.013 136 G HA2 0.545 4.506 3.960 0.001 0.000 0.278 136 G HA3 0.545 4.506 3.960 0.001 0.000 0.278 136 G C -1.338 173.233 174.900 -0.547 0.000 1.353 136 G CA -0.662 44.095 45.100 -0.572 0.000 1.043 136 G HN 0.543 nan 8.290 nan 0.000 0.523 137 R N -0.790 119.345 120.500 -0.608 0.000 2.621 137 R HA 0.629 4.970 4.340 0.001 0.000 0.292 137 R C -1.687 174.476 176.300 -0.228 0.000 0.969 137 R CA -0.449 55.507 56.100 -0.240 0.000 0.887 137 R CB 2.173 32.465 30.300 -0.014 0.000 1.180 137 R HN 0.351 nan 8.270 nan 0.000 0.450 138 V N 2.790 122.674 119.914 -0.051 0.000 2.604 138 V HA 0.566 4.686 4.120 0.001 0.000 0.305 138 V C -0.310 175.809 176.094 0.041 0.000 1.043 138 V CA -0.701 61.647 62.300 0.080 0.000 0.888 138 V CB 1.930 33.899 31.823 0.243 0.000 0.995 138 V HN 0.999 nan 8.190 nan 0.000 0.429 139 T N 0.275 114.847 114.554 0.030 0.000 2.900 139 T HA 0.966 5.316 4.350 0.001 0.000 0.295 139 T C -0.179 174.446 174.700 -0.125 0.000 1.044 139 T CA -0.275 61.772 62.100 -0.087 0.000 0.995 139 T CB 2.116 70.885 68.868 -0.165 0.000 1.072 139 T HN 1.504 nan 8.240 nan 0.000 0.473 140 G N -0.099 108.539 108.800 -0.271 0.000 2.322 140 G HA2 0.397 4.357 3.960 0.001 0.000 0.295 140 G HA3 0.397 4.357 3.960 0.001 0.000 0.295 140 G C -1.361 173.335 174.900 -0.339 0.000 1.369 140 G CA -0.859 44.057 45.100 -0.306 0.000 0.821 140 G HN 0.665 nan 8.290 nan 0.000 0.536 141 W N 1.179 122.505 121.300 0.042 0.000 3.067 141 W HA 0.414 5.074 4.660 0.001 0.000 0.417 141 W C 0.956 177.489 176.519 0.024 0.000 1.029 141 W CA -0.137 57.219 57.345 0.019 0.000 1.992 141 W CB 0.866 30.337 29.460 0.018 0.000 1.122 141 W HN 0.794 nan 8.180 nan 0.000 0.681 142 G N 1.129 110.049 108.800 0.201 0.000 2.563 142 G HA2 0.112 4.073 3.960 0.001 0.000 0.283 142 G HA3 0.112 4.073 3.960 0.001 0.000 0.283 142 G C -0.095 174.848 174.900 0.072 0.000 1.309 142 G CA -0.681 44.499 45.100 0.134 0.000 1.022 142 G HN 0.048 nan 8.290 nan 0.000 0.501 143 N N -1.004 117.705 118.700 0.015 0.000 2.441 143 N HA 0.083 4.824 4.740 0.001 0.000 0.251 143 N C 1.145 176.648 175.510 -0.012 0.000 1.242 143 N CA -0.275 52.760 53.050 -0.024 0.000 0.898 143 N CB 1.152 39.573 38.487 -0.110 0.000 1.100 143 N HN 0.290 nan 8.380 nan 0.000 0.443 144 L N 0.764 121.982 121.223 -0.009 0.000 2.558 144 L HA 0.185 4.525 4.340 0.001 0.000 0.225 144 L C 0.552 177.418 176.870 -0.007 0.000 1.128 144 L CA 0.692 55.533 54.840 0.000 0.000 0.868 144 L CB -0.148 41.914 42.059 0.005 0.000 1.006 144 L HN 0.500 nan 8.230 nan 0.000 0.454 145 K N -0.394 119.986 120.400 -0.032 0.000 2.597 145 K HA 0.174 4.494 4.320 0.001 0.000 0.282 145 K C -0.917 175.639 176.600 -0.073 0.000 0.975 145 K CA -0.744 55.524 56.287 -0.031 0.000 0.867 145 K CB 1.997 34.485 32.500 -0.020 0.000 1.465 145 K HN -0.186 nan 8.250 nan 0.000 0.417 146 E N 1.009 121.179 120.200 -0.050 0.000 2.585 146 E HA -0.074 4.276 4.350 0.001 0.000 0.252 146 E C 0.047 176.549 176.600 -0.164 0.000 0.981 146 E CA 0.770 57.118 56.400 -0.087 0.000 0.943 146 E CB 0.418 30.130 29.700 0.019 0.000 0.923 146 E HN 0.599 nan 8.360 nan 0.000 0.486 147 T N 1.222 115.543 114.554 -0.388 0.000 2.975 147 T HA 0.082 4.432 4.350 0.001 0.000 0.257 147 T C 0.713 175.137 174.700 -0.460 0.000 1.003 147 T CA -0.530 61.317 62.100 -0.422 0.000 0.932 147 T CB 0.056 68.664 68.868 -0.433 0.000 1.087 147 T HN 0.535 nan 8.240 nan 0.000 0.512 148 W N 2.475 123.799 121.300 0.041 0.000 3.434 148 W HA 0.400 5.060 4.660 0.001 0.000 0.297 148 W C 1.559 178.095 176.519 0.029 0.000 1.295 148 W CA -0.972 56.394 57.345 0.035 0.000 1.731 148 W CB -0.519 28.963 29.460 0.037 0.000 1.070 148 W HN 0.353 nan 8.180 nan 0.000 0.726 149 K N 0.616 121.014 120.400 -0.002 0.000 3.374 149 K HA -0.383 3.937 4.320 0.001 0.000 0.192 149 K C 1.718 178.316 176.600 -0.003 0.000 0.874 149 K CA 2.868 59.154 56.287 -0.001 0.000 0.696 149 K CB -0.699 31.802 32.500 0.002 0.000 1.819 149 K HN 0.406 nan 8.250 nan 0.000 0.565 150 G N -0.820 107.976 108.800 -0.008 0.000 5.259 150 G HA2 -0.324 3.637 3.960 0.001 0.000 0.288 150 G HA3 -0.324 3.637 3.960 0.001 0.000 0.288 150 G C -0.432 174.464 174.900 -0.007 0.000 1.534 150 G CA 0.455 45.547 45.100 -0.013 0.000 1.031 150 G HN 0.450 nan 8.290 nan 0.000 0.724 151 Q N 1.509 121.313 119.800 0.007 0.000 2.375 151 Q HA 0.585 4.926 4.340 0.001 0.000 0.271 151 Q C -2.629 173.394 176.000 0.038 0.000 1.074 151 Q CA -1.775 54.044 55.803 0.026 0.000 0.808 151 Q CB 3.334 32.089 28.738 0.028 0.000 1.327 151 Q HN 0.471 nan 8.270 nan 0.000 0.441 152 P HA 0.095 nan 4.420 nan 0.000 0.281 152 P C -0.073 177.268 177.300 0.068 0.000 1.264 152 P CA -0.403 62.732 63.100 0.058 0.000 0.824 152 P CB 1.326 33.063 31.700 0.062 0.000 1.092 153 S N -0.698 115.025 115.700 0.038 0.000 2.458 153 S HA 0.139 4.610 4.470 0.001 0.000 0.223 153 S C 0.821 175.436 174.600 0.026 0.000 1.019 153 S CA 0.182 58.398 58.200 0.026 0.000 0.937 153 S CB -0.150 63.053 63.200 0.005 0.000 0.788 153 S HN 0.284 nan 8.310 nan 0.000 0.511 154 V N 1.649 121.566 119.914 0.006 0.000 2.914 154 V HA 0.461 4.581 4.120 0.001 0.000 0.314 154 V C -0.494 175.551 176.094 -0.083 0.000 1.084 154 V CA -1.275 60.946 62.300 -0.133 0.000 0.963 154 V CB 1.974 33.631 31.823 -0.277 0.000 1.025 154 V HN 0.467 nan 8.190 nan 0.000 0.432 155 L N 4.551 125.653 121.223 -0.200 0.000 2.678 155 L HA 0.002 4.342 4.340 0.001 0.000 0.285 155 L C 0.133 176.795 176.870 -0.346 0.000 1.233 155 L CA 1.248 55.734 54.840 -0.590 0.000 0.920 155 L CB 0.063 41.775 42.059 -0.579 0.000 1.176 155 L HN 0.629 nan 8.230 nan 0.000 0.495 156 Q N 3.938 123.540 119.800 -0.331 0.000 2.248 156 Q HA 0.612 4.953 4.340 0.001 0.000 0.263 156 Q C -1.042 174.871 176.000 -0.147 0.000 1.007 156 Q CA -0.649 55.056 55.803 -0.165 0.000 0.877 156 Q CB 2.354 31.038 28.738 -0.091 0.000 1.315 156 Q HN 0.545 nan 8.270 nan 0.000 0.454 157 V N 0.923 120.789 119.914 -0.080 0.000 2.789 157 V HA 0.724 4.845 4.120 0.001 0.000 0.311 157 V C -1.414 174.679 176.094 -0.000 0.000 1.073 157 V CA -0.676 61.591 62.300 -0.055 0.000 0.921 157 V CB 2.178 33.960 31.823 -0.068 0.000 1.009 157 V HN 0.534 nan 8.190 nan 0.000 0.426 158 V N 6.143 126.073 119.914 0.027 0.000 2.841 158 V HA 0.671 4.791 4.120 0.001 0.000 0.310 158 V C -1.104 175.034 176.094 0.074 0.000 1.090 158 V CA -0.720 61.623 62.300 0.072 0.000 0.930 158 V CB 2.661 34.551 31.823 0.112 0.000 1.014 158 V HN 0.986 nan 8.190 nan 0.000 0.425 159 N N 6.062 124.821 118.700 0.099 0.000 2.419 159 N HA 0.655 5.396 4.740 0.001 0.000 0.277 159 N C -1.137 174.440 175.510 0.112 0.000 1.006 159 N CA -0.146 52.950 53.050 0.077 0.000 0.923 159 N CB 1.804 40.342 38.487 0.084 0.000 1.140 159 N HN 0.559 nan 8.380 nan 0.000 0.488 160 L N 2.701 123.947 121.223 0.040 0.000 2.381 160 L HA 0.562 4.903 4.340 0.001 0.000 0.268 160 L C -2.313 174.506 176.870 -0.084 0.000 0.997 160 L CA -2.040 52.765 54.840 -0.059 0.000 0.818 160 L CB 2.857 44.976 42.059 0.101 0.000 1.310 160 L HN 0.254 nan 8.230 nan 0.000 0.416 161 P HA 0.208 nan 4.420 nan 0.000 0.275 161 P C -0.440 176.835 177.300 -0.042 0.000 1.227 161 P CA -0.149 62.873 63.100 -0.130 0.000 0.781 161 P CB 0.860 32.430 31.700 -0.217 0.000 0.906 162 I N 2.038 122.617 120.570 0.016 0.000 2.692 162 I HA 0.056 4.226 4.170 0.001 0.000 0.284 162 I C 0.582 176.629 176.117 -0.117 0.000 1.159 162 I CA -0.034 61.232 61.300 -0.056 0.000 1.423 162 I CB 0.529 38.458 38.000 -0.119 0.000 1.380 162 I HN 0.055 nan 8.210 nan 0.000 0.580 163 V N 5.284 125.096 119.914 -0.170 0.000 2.630 163 V HA 0.186 4.307 4.120 0.001 0.000 0.305 163 V C -0.196 175.778 176.094 -0.200 0.000 1.046 163 V CA -0.951 61.205 62.300 -0.240 0.000 0.934 163 V CB 1.710 33.247 31.823 -0.476 0.000 1.003 163 V HN 0.656 nan 8.190 nan 0.000 0.451 164 E N 2.941 123.040 120.200 -0.167 0.000 2.608 164 E HA -0.018 4.332 4.350 0.001 0.000 0.259 164 E C 1.141 177.674 176.600 -0.112 0.000 0.951 164 E CA 0.233 56.560 56.400 -0.122 0.000 0.945 164 E CB 0.177 29.822 29.700 -0.092 0.000 0.916 164 E HN 0.398 nan 8.360 nan 0.000 0.477 165 R N 3.829 124.292 120.500 -0.061 0.000 2.119 165 R HA -0.174 4.167 4.340 0.001 0.000 0.246 165 R C -0.796 175.503 176.300 -0.002 0.000 1.146 165 R CA 1.605 57.695 56.100 -0.017 0.000 0.962 165 R CB -1.348 28.963 30.300 0.020 0.000 0.863 165 R HN 0.491 nan 8.270 nan 0.000 0.442 166 P HA -0.154 nan 4.420 nan 0.000 0.216 166 P C 1.672 178.976 177.300 0.008 0.000 1.153 166 P CA 1.035 64.139 63.100 0.008 0.000 0.848 166 P CB -0.092 31.609 31.700 0.002 0.000 0.787 167 V N -1.056 118.836 119.914 -0.037 0.000 2.515 167 V HA -0.252 3.868 4.120 0.001 0.000 0.250 167 V C 1.930 177.997 176.094 -0.044 0.000 1.058 167 V CA 2.029 64.304 62.300 -0.040 0.000 1.064 167 V CB -1.435 30.338 31.823 -0.084 0.000 0.675 167 V HN 0.142 nan 8.190 nan 0.000 0.461 168 c N 1.592 120.118 118.600 -0.123 0.000 2.388 168 c HA -0.131 4.439 4.570 0.001 0.000 0.277 168 c C 2.776 177.014 174.090 0.246 0.000 1.210 168 c CA 1.780 58.108 56.329 -0.001 0.000 1.743 168 c CB -1.204 41.278 42.510 -0.046 0.000 2.047 168 c HN 0.782 nan 8.230 nan 0.000 0.458 169 K N 1.373 121.876 120.400 0.173 0.000 2.097 169 K HA -0.161 4.159 4.320 0.001 0.000 0.206 169 K C 1.012 177.696 176.600 0.141 0.000 1.049 169 K CA 2.121 58.508 56.287 0.166 0.000 0.933 169 K CB -0.983 31.586 32.500 0.115 0.000 0.717 169 K HN 0.350 nan 8.250 nan 0.000 0.442 170 D N 1.106 121.578 120.400 0.119 0.000 2.378 170 D HA -0.045 4.595 4.640 0.001 0.000 0.227 170 D C 1.281 177.669 176.300 0.146 0.000 1.012 170 D CA 1.001 55.068 54.000 0.111 0.000 0.905 170 D CB 0.146 40.998 40.800 0.087 0.000 0.895 170 D HN 0.499 nan 8.370 nan 0.000 0.532 171 S N -1.940 113.889 115.700 0.215 0.000 2.535 171 S HA 0.098 4.568 4.470 0.001 0.000 0.214 171 S C 0.871 175.595 174.600 0.207 0.000 0.980 171 S CA -0.262 58.087 58.200 0.248 0.000 0.907 171 S CB 0.685 64.138 63.200 0.420 0.000 0.790 171 S HN 0.058 nan 8.310 nan 0.000 0.510 172 T N 0.217 114.883 114.554 0.188 0.000 2.868 172 T HA 0.494 4.845 4.350 0.001 0.000 0.306 172 T C -0.161 174.589 174.700 0.083 0.000 1.224 172 T CA -0.789 61.401 62.100 0.150 0.000 1.012 172 T CB 1.636 70.627 68.868 0.206 0.000 1.221 172 T HN 0.142 nan 8.240 nan 0.000 0.499 173 R N 1.411 121.933 120.500 0.037 0.000 2.280 173 R HA 0.287 4.628 4.340 0.001 0.000 0.195 173 R C 0.616 176.889 176.300 -0.045 0.000 0.935 173 R CA -0.082 56.016 56.100 -0.003 0.000 1.033 173 R CB 0.089 30.375 30.300 -0.023 0.000 0.964 173 R HN 0.447 nan 8.270 nan 0.000 0.489 174 I N 2.180 122.706 120.570 -0.073 0.000 2.648 174 I HA -0.017 4.154 4.170 0.001 0.000 0.284 174 I C 0.851 176.907 176.117 -0.103 0.000 1.153 174 I CA -0.035 61.163 61.300 -0.170 0.000 1.426 174 I CB 0.265 38.039 38.000 -0.377 0.000 1.381 174 I HN 0.067 nan 8.210 nan 0.000 0.571 175 R N 6.194 126.620 120.500 -0.123 0.000 2.399 175 R HA 0.142 4.482 4.340 0.001 0.000 0.324 175 R C -0.493 175.784 176.300 -0.038 0.000 1.030 175 R CA -0.521 55.537 56.100 -0.070 0.000 0.984 175 R CB 0.191 30.441 30.300 -0.083 0.000 0.961 175 R HN 0.355 nan 8.270 nan 0.000 0.433 176 I N 4.723 125.312 120.570 0.032 0.000 2.496 176 I HA 0.025 4.196 4.170 0.001 0.000 0.285 176 I C 1.206 177.377 176.117 0.090 0.000 1.080 176 I CA 0.252 61.616 61.300 0.107 0.000 1.404 176 I CB 0.759 38.871 38.000 0.187 0.000 1.403 176 I HN 0.676 nan 8.210 nan 0.000 0.539 177 T N 1.073 115.691 114.554 0.108 0.000 2.937 177 T HA 0.325 4.675 4.350 0.001 0.000 0.283 177 T C 0.765 175.524 174.700 0.099 0.000 1.012 177 T CA -0.678 61.464 62.100 0.071 0.000 0.997 177 T CB 1.601 70.489 68.868 0.034 0.000 1.136 177 T HN 0.456 nan 8.240 nan 0.000 0.551 178 D N 0.503 120.937 120.400 0.056 0.000 2.263 178 D HA -0.059 4.581 4.640 0.001 0.000 0.208 178 D C 1.213 177.539 176.300 0.044 0.000 0.971 178 D CA 0.755 54.784 54.000 0.047 0.000 0.867 178 D CB -0.192 40.599 40.800 -0.014 0.000 0.929 178 D HN 0.481 nan 8.370 nan 0.000 0.492 179 N N 0.044 118.774 118.700 0.050 0.000 2.501 179 N HA 0.031 4.771 4.740 0.001 0.000 0.195 179 N C 0.241 175.887 175.510 0.228 0.000 1.213 179 N CA 0.324 53.426 53.050 0.088 0.000 0.864 179 N CB 0.305 38.807 38.487 0.024 0.000 0.999 179 N HN 0.320 nan 8.380 nan 0.000 0.454 180 M N -0.081 119.681 119.600 0.271 0.000 2.619 180 M HA 0.474 4.954 4.480 0.001 0.000 0.297 180 M C -0.992 175.510 176.300 0.337 0.000 1.229 180 M CA -1.064 54.397 55.300 0.268 0.000 0.860 180 M CB 2.431 35.213 32.600 0.303 0.000 1.741 180 M HN -0.060 nan 8.290 nan 0.000 0.462 181 F N -0.223 119.794 119.950 0.113 0.000 2.629 181 F HA 0.911 5.438 4.527 0.000 0.000 0.316 181 F C -0.893 174.784 175.800 -0.205 0.000 1.081 181 F CA -1.466 56.513 58.000 -0.037 0.000 0.954 181 F CB 0.824 39.736 39.000 -0.147 0.000 1.337 181 F HN 0.820 nan 8.300 nan 0.000 0.474 182 c N 1.552 120.012 118.600 -0.233 0.000 2.562 182 c HA 1.021 5.592 4.570 0.001 0.000 0.332 182 c C -0.493 173.451 174.090 -0.243 0.000 1.201 182 c CA -0.089 55.897 56.329 -0.571 0.000 1.803 182 c CB 0.737 42.534 42.510 -1.187 0.000 2.328 182 c HN 1.503 nan 8.230 nan 0.000 0.500 183 A N 1.375 124.098 122.820 -0.161 0.000 2.486 183 A HA 0.724 5.044 4.320 0.001 0.000 0.300 183 A C -1.457 176.198 177.584 0.119 0.000 1.048 183 A CA -0.469 51.553 52.037 -0.024 0.000 0.696 183 A CB 0.606 19.579 19.000 -0.044 0.000 1.278 183 A HN 0.901 nan 8.150 nan 0.000 0.405 184 Y N 1.263 121.683 120.300 0.200 0.000 2.336 184 Y HA 0.210 4.760 4.550 0.000 0.000 0.331 184 Y C 1.547 177.571 175.900 0.207 0.000 1.211 184 Y CA 0.380 58.583 58.100 0.172 0.000 1.346 184 Y CB 1.042 39.565 38.460 0.105 0.000 1.271 184 Y HN 0.770 nan 8.280 nan 0.000 0.538 185 K N 1.441 122.063 120.400 0.370 0.000 2.366 185 K HA -0.029 4.292 4.320 0.001 0.000 0.198 185 K C -0.049 176.658 176.600 0.179 0.000 1.044 185 K CA 0.289 56.747 56.287 0.285 0.000 0.973 185 K CB -0.046 32.594 32.500 0.232 0.000 0.767 185 K HN 0.603 nan 8.250 nan 0.000 0.475 186 K N 1.188 121.399 120.400 -0.316 0.000 5.365 186 K HA -0.264 4.056 4.320 0.001 0.000 0.564 186 K C -0.251 176.032 176.600 -0.529 0.000 2.545 186 K CA 1.023 56.957 56.287 -0.589 0.000 1.976 186 K CB -0.127 31.670 32.500 -1.171 0.000 1.595 186 K HN 0.210 nan 8.250 nan 0.000 0.346 187 R N 0.060 120.381 120.500 -0.299 0.000 3.006 187 R HA 0.781 5.122 4.340 0.001 0.000 0.235 187 R C -0.027 176.349 176.300 0.126 0.000 1.362 187 R CA -0.641 55.440 56.100 -0.032 0.000 1.067 187 R CB 1.902 32.201 30.300 -0.001 0.000 1.396 187 R HN 0.852 nan 8.270 nan 0.000 0.504 188 G N 0.682 109.586 108.800 0.172 0.000 2.379 188 G HA2 0.221 4.181 3.960 0.001 0.000 0.609 188 G HA3 0.221 4.181 3.960 0.001 0.000 0.609 188 G C -2.036 172.987 174.900 0.204 0.000 1.484 188 G CA -0.685 44.528 45.100 0.189 0.000 0.921 188 G HN 0.584 nan 8.290 nan 0.000 0.658 189 D N -0.515 119.986 120.400 0.170 0.000 2.694 189 D HA 0.750 5.390 4.640 0.001 0.000 0.260 189 D C 0.454 176.858 176.300 0.173 0.000 1.250 189 D CA 0.678 54.786 54.000 0.179 0.000 0.763 189 D CB 1.586 42.478 40.800 0.153 0.000 1.311 189 D HN 1.226 nan 8.370 nan 0.000 0.420 190 A N 0.238 123.177 122.820 0.200 0.000 2.310 190 A HA 0.639 4.959 4.320 0.001 0.000 0.260 190 A C 0.194 177.895 177.584 0.195 0.000 1.112 190 A CA 0.010 52.160 52.037 0.187 0.000 0.804 190 A CB 0.344 19.465 19.000 0.201 0.000 1.081 190 A HN 0.717 nan 8.150 nan 0.000 0.499 191 c N -1.575 117.142 118.600 0.195 0.000 3.293 191 c HA 0.483 5.054 4.570 0.001 0.000 0.362 191 c C -0.217 173.967 174.090 0.156 0.000 1.539 191 c CA -0.588 55.842 56.329 0.168 0.000 1.201 191 c CB 0.804 43.315 42.510 0.002 0.000 1.770 191 c HN 0.984 nan 8.230 nan 0.000 0.440 192 E N 0.010 120.133 120.200 -0.129 0.000 2.437 192 E HA 0.355 4.705 4.350 0.001 0.000 0.263 192 E C 1.079 177.722 176.600 0.071 0.000 1.030 192 E CA 1.632 58.036 56.400 0.007 0.000 0.934 192 E CB 0.569 29.997 29.700 -0.453 0.000 0.943 192 E HN 1.418 nan 8.360 nan 0.000 0.444 193 G N 4.328 113.227 108.800 0.164 0.000 2.253 193 G HA2 -0.256 3.704 3.960 0.001 0.000 0.251 193 G HA3 -0.256 3.704 3.960 0.001 0.000 0.251 193 G C 0.639 175.664 174.900 0.207 0.000 0.998 193 G CA 0.423 45.622 45.100 0.165 0.000 0.621 193 G HN 0.633 nan 8.290 nan 0.000 0.524 194 D N 1.047 121.571 120.400 0.206 0.000 2.333 194 D HA 0.170 4.810 4.640 0.001 0.000 0.208 194 D C 1.488 177.920 176.300 0.219 0.000 0.984 194 D CA 0.871 54.993 54.000 0.203 0.000 0.873 194 D CB 0.029 40.938 40.800 0.181 0.000 0.935 194 D HN 0.465 nan 8.370 nan 0.000 0.521 195 S N -0.417 115.434 115.700 0.250 0.000 2.558 195 S HA 0.334 4.804 4.470 0.001 0.000 0.288 195 S C 1.618 176.316 174.600 0.162 0.000 1.318 195 S CA 0.456 58.810 58.200 0.256 0.000 1.056 195 S CB 1.140 64.580 63.200 0.400 0.000 0.853 195 S HN 0.432 nan 8.310 nan 0.000 0.505 196 G N 1.515 110.400 108.800 0.142 0.000 2.268 196 G HA2 -0.174 3.786 3.960 0.001 0.000 0.240 196 G HA3 -0.174 3.786 3.960 0.001 0.000 0.240 196 G C 0.404 175.411 174.900 0.178 0.000 1.010 196 G CA -0.044 45.124 45.100 0.114 0.000 0.618 196 G HN 1.168 nan 8.290 nan 0.000 0.516 197 G N 0.762 109.686 108.800 0.207 0.000 2.557 197 G HA2 0.663 4.623 3.960 0.001 0.000 0.292 197 G HA3 0.663 4.623 3.960 0.001 0.000 0.292 197 G C -2.258 172.799 174.900 0.262 0.000 1.237 197 G CA -0.506 44.727 45.100 0.223 0.000 0.978 197 G HN 0.311 nan 8.290 nan 0.000 0.498 198 P HA 0.207 nan 4.420 nan 0.000 0.280 198 P C -1.309 176.178 177.300 0.311 0.000 1.244 198 P CA -0.248 63.017 63.100 0.276 0.000 0.784 198 P CB 1.119 32.974 31.700 0.259 0.000 0.913 199 F N 5.584 125.642 119.950 0.180 0.000 2.385 199 F HA 0.390 4.917 4.527 0.001 0.000 0.360 199 F C -0.439 175.430 175.800 0.116 0.000 1.122 199 F CA -0.581 57.479 58.000 0.101 0.000 1.090 199 F CB 0.866 39.820 39.000 -0.076 0.000 1.150 199 F HN 0.180 nan 8.300 nan 0.000 0.472 200 V N 4.682 124.514 119.914 -0.137 0.000 2.864 200 V HA 0.712 4.833 4.120 0.001 0.000 0.314 200 V C -0.697 175.407 176.094 0.016 0.000 1.073 200 V CA -0.951 61.375 62.300 0.043 0.000 0.956 200 V CB 1.957 33.864 31.823 0.140 0.000 1.023 200 V HN 0.863 nan 8.190 nan 0.000 0.435 201 M N 2.718 122.390 119.600 0.120 0.000 2.591 201 M HA 0.562 5.042 4.480 0.001 0.000 0.306 201 M C -0.719 175.517 176.300 -0.108 0.000 1.190 201 M CA -0.610 54.705 55.300 0.024 0.000 0.889 201 M CB 2.728 35.320 32.600 -0.013 0.000 1.728 201 M HN 0.772 nan 8.290 nan 0.000 0.458 202 K N 0.885 120.997 120.400 -0.480 0.000 2.211 202 K HA 0.377 4.697 4.320 0.001 0.000 0.275 202 K C 0.164 176.537 176.600 -0.378 0.000 1.024 202 K CA -0.173 55.622 56.287 -0.820 0.000 0.887 202 K CB 1.650 33.256 32.500 -1.490 0.000 1.084 202 K HN 0.757 nan 8.250 nan 0.000 0.463 203 S N 3.421 119.013 115.700 -0.181 0.000 2.163 203 S HA -0.149 4.321 4.470 0.001 0.000 0.151 203 S C 0.819 175.331 174.600 -0.148 0.000 1.382 203 S CA 1.172 59.312 58.200 -0.099 0.000 2.383 203 S CB -0.443 62.796 63.200 0.065 0.000 0.325 203 S HN 1.023 nan 8.310 nan 0.000 0.349 204 N N 1.231 119.923 118.700 -0.014 0.000 2.139 204 N HA -0.366 4.374 4.740 0.001 0.000 0.233 204 N C -0.223 175.275 175.510 -0.019 0.000 1.321 204 N CA 1.097 54.147 53.050 0.001 0.000 0.801 204 N CB -1.481 37.030 38.487 0.040 0.000 1.254 204 N HN 0.652 nan 8.380 nan 0.000 0.625 205 N N -1.555 117.106 118.700 -0.064 0.000 2.778 205 N HA -0.180 4.560 4.740 0.001 0.000 0.249 205 N C -0.688 174.726 175.510 -0.160 0.000 1.069 205 N CA 1.448 54.427 53.050 -0.119 0.000 0.831 205 N CB -0.926 37.519 38.487 -0.070 0.000 1.142 205 N HN 0.655 nan 8.380 nan 0.000 0.573 206 R N -0.679 119.736 120.500 -0.141 0.000 2.536 206 R HA 0.336 4.677 4.340 0.001 0.000 0.279 206 R C -0.172 175.902 176.300 -0.378 0.000 1.001 206 R CA -0.481 55.492 56.100 -0.211 0.000 1.027 206 R CB 0.613 30.733 30.300 -0.299 0.000 1.096 206 R HN 0.033 nan 8.270 nan 0.000 0.502 207 W N 1.610 122.734 121.300 -0.293 0.000 2.322 207 W HA 0.253 4.913 4.660 0.001 0.000 0.307 207 W C -0.505 175.650 176.519 -0.607 0.000 1.220 207 W CA 0.042 57.183 57.345 -0.340 0.000 1.210 207 W CB 0.517 29.740 29.460 -0.396 0.000 1.223 207 W HN 0.391 nan 8.180 nan 0.000 0.511 208 Y N 1.457 121.730 120.300 -0.044 0.000 2.393 208 Y HA 0.202 4.752 4.550 0.001 0.000 0.341 208 Y C 0.220 176.082 175.900 -0.063 0.000 0.988 208 Y CA -1.318 56.732 58.100 -0.083 0.000 1.078 208 Y CB 1.787 40.209 38.460 -0.063 0.000 1.203 208 Y HN 0.307 nan 8.280 nan 0.000 0.453 209 Q N 3.729 123.563 119.800 0.056 0.000 2.344 209 Q HA 0.165 4.505 4.340 0.001 0.000 0.253 209 Q C 0.129 176.256 176.000 0.210 0.000 1.050 209 Q CA -0.257 55.605 55.803 0.098 0.000 0.912 209 Q CB 0.551 29.316 28.738 0.046 0.000 1.258 209 Q HN 0.758 nan 8.270 nan 0.000 0.443 210 M N 1.942 121.703 119.600 0.268 0.000 2.486 210 M HA 0.254 4.734 4.480 0.001 0.000 0.264 210 M C 0.768 177.294 176.300 0.376 0.000 1.125 210 M CA 0.530 55.982 55.300 0.254 0.000 1.144 210 M CB 0.042 32.739 32.600 0.162 0.000 1.353 210 M HN 0.556 nan 8.290 nan 0.000 0.466 211 G N 0.319 109.429 108.800 0.516 0.000 2.680 211 G HA2 0.731 4.691 3.960 0.001 0.000 0.290 211 G HA3 0.731 4.691 3.960 0.001 0.000 0.290 211 G C -1.333 173.804 174.900 0.395 0.000 1.355 211 G CA -0.631 44.748 45.100 0.464 0.000 0.903 211 G HN 0.125 nan 8.290 nan 0.000 0.474 212 I N 0.614 121.384 120.570 0.334 0.000 2.433 212 I HA 0.252 4.422 4.170 0.001 0.000 0.292 212 I C 0.045 176.345 176.117 0.305 0.000 1.001 212 I CA -1.070 60.414 61.300 0.308 0.000 1.119 212 I CB 2.257 40.396 38.000 0.231 0.000 1.289 212 I HN 0.087 nan 8.210 nan 0.000 0.438 213 V N 5.190 125.287 119.914 0.306 0.000 2.452 213 V HA -0.052 4.068 4.120 0.001 0.000 0.286 213 V C 0.906 177.056 176.094 0.093 0.000 0.995 213 V CA 0.703 63.065 62.300 0.103 0.000 1.116 213 V CB 0.490 32.426 31.823 0.188 0.000 0.954 213 V HN 0.981 nan 8.190 nan 0.000 0.473 214 S N 5.302 120.957 115.700 -0.075 0.000 2.877 214 S HA 0.316 4.787 4.470 0.001 0.000 0.230 214 S C 0.077 174.810 174.600 0.221 0.000 0.999 214 S CA -0.014 58.287 58.200 0.169 0.000 0.866 214 S CB 0.511 63.815 63.200 0.173 0.000 0.819 214 S HN 0.879 nan 8.310 nan 0.000 0.607 215 W N -0.145 121.084 121.300 -0.118 0.000 3.005 215 W HA 0.643 5.304 4.660 0.000 0.000 0.343 215 W C -0.652 175.816 176.519 -0.086 0.000 1.243 215 W CA -0.620 56.628 57.345 -0.162 0.000 1.186 215 W CB 0.413 29.728 29.460 -0.242 0.000 1.453 215 W HN 0.520 nan 8.180 nan 0.000 0.575 216 G N 0.563 109.440 108.800 0.127 0.000 2.519 216 G HA2 0.426 4.386 3.960 0.001 0.000 0.292 216 G HA3 0.426 4.386 3.960 0.001 0.000 0.292 216 G C -1.941 172.982 174.900 0.037 0.000 1.507 216 G CA -0.888 44.246 45.100 0.057 0.000 0.806 216 G HN 0.498 nan 8.290 nan 0.000 0.523 220 c N 0.987 119.814 118.600 0.379 0.000 2.955 220 c HA 0.760 5.331 4.570 0.001 0.000 0.229 220 c C 0.202 174.382 174.090 0.150 0.000 1.842 220 c CA -0.562 55.930 56.329 0.273 0.000 1.539 220 c CB -1.630 40.988 42.510 0.180 0.000 2.869 220 c HN 0.535 nan 8.230 nan 0.000 0.503 221 R N 0.298 120.823 120.500 0.042 0.000 2.907 221 R HA 0.100 4.441 4.340 0.001 0.000 0.246 221 R C -1.975 174.305 176.300 -0.033 0.000 1.082 221 R CA -0.532 55.580 56.100 0.019 0.000 1.003 221 R CB 0.933 31.254 30.300 0.036 0.000 1.261 221 R HN 0.315 nan 8.270 nan 0.000 0.474 222 D N 0.382 120.768 120.400 -0.022 0.000 2.488 222 D HA 0.244 4.884 4.640 0.001 0.000 0.238 222 D C 1.336 177.585 176.300 -0.085 0.000 1.138 222 D CA 2.166 56.139 54.000 -0.046 0.000 0.873 222 D CB 0.475 41.269 40.800 -0.011 0.000 1.183 222 D HN 0.756 nan 8.370 nan 0.000 0.458 223 G N 1.190 109.898 108.800 -0.153 0.000 2.189 223 G HA2 -0.290 3.670 3.960 0.001 0.000 0.267 223 G HA3 -0.290 3.670 3.960 0.001 0.000 0.267 223 G C 0.192 174.912 174.900 -0.301 0.000 0.975 223 G CA 0.208 45.203 45.100 -0.175 0.000 0.644 223 G HN 0.394 nan 8.290 nan 0.000 0.537 224 K N -0.607 119.562 120.400 -0.385 0.000 2.208 224 K HA 0.735 5.055 4.320 0.001 0.000 0.247 224 K C -0.856 175.360 176.600 -0.639 0.000 0.953 224 K CA -0.657 55.422 56.287 -0.347 0.000 0.837 224 K CB 1.621 34.069 32.500 -0.086 0.000 1.131 224 K HN 0.169 nan 8.250 nan 0.000 0.431 225 Y N -1.309 118.999 120.300 0.013 0.000 2.545 225 Y HA 0.413 4.963 4.550 0.000 0.000 0.348 225 Y C 0.816 176.580 175.900 -0.228 0.000 1.002 225 Y CA -0.966 57.056 58.100 -0.130 0.000 1.039 225 Y CB 1.900 40.181 38.460 -0.299 0.000 1.271 225 Y HN 0.709 nan 8.280 nan 0.000 0.467 226 G N 1.126 109.878 108.800 -0.080 0.000 2.415 226 G HA2 0.447 4.407 3.960 0.001 0.000 0.269 226 G HA3 0.447 4.407 3.960 0.001 0.000 0.269 226 G C -1.428 173.019 174.900 -0.756 0.000 1.209 226 G CA -0.152 44.767 45.100 -0.302 0.000 0.835 226 G HN 0.314 nan 8.290 nan 0.000 0.534 227 F N 0.292 119.680 119.950 -0.937 0.000 2.443 227 F HA 0.540 5.067 4.527 0.000 0.000 0.335 227 F C -0.414 174.675 175.800 -1.184 0.000 1.104 227 F CA -0.493 56.861 58.000 -1.076 0.000 1.013 227 F CB 2.005 39.984 39.000 -1.701 0.000 1.136 227 F HN 0.325 nan 8.300 nan 0.000 0.470 228 Y N -0.012 119.892 120.300 -0.659 0.000 2.462 228 Y HA 0.400 4.950 4.550 0.000 0.000 0.346 228 Y C 0.203 175.857 175.900 -0.410 0.000 0.976 228 Y CA -1.382 56.340 58.100 -0.631 0.000 1.044 228 Y CB 1.691 39.383 38.460 -1.280 0.000 1.230 228 Y HN 0.455 nan 8.280 nan 0.000 0.455 229 T N 2.729 117.296 114.554 0.021 0.000 2.902 229 T HA -0.066 4.285 4.350 0.001 0.000 0.301 229 T C -0.168 174.688 174.700 0.260 0.000 1.012 229 T CA -0.017 62.172 62.100 0.147 0.000 1.151 229 T CB -0.105 68.868 68.868 0.176 0.000 0.946 229 T HN 0.471 nan 8.240 nan 0.000 0.542 230 H N 3.876 123.082 119.070 0.227 0.000 3.089 230 H HA 0.170 4.726 4.556 0.001 0.000 0.262 230 H C 0.922 176.400 175.328 0.250 0.000 1.160 230 H CA -0.435 55.818 56.048 0.341 0.000 1.482 230 H CB 0.214 30.144 29.762 0.279 0.000 1.511 230 H HN 0.396 nan 8.280 nan 0.000 0.483 231 V N 6.209 126.387 119.914 0.440 0.000 2.307 231 V HA -0.264 3.857 4.120 0.001 0.000 0.245 231 V C 2.203 178.500 176.094 0.338 0.000 1.045 231 V CA 1.640 64.148 62.300 0.347 0.000 1.024 231 V CB -0.853 31.150 31.823 0.300 0.000 0.651 231 V HN 0.597 nan 8.190 nan 0.000 0.449 232 F N 1.464 121.609 119.950 0.325 0.000 2.120 232 F HA -0.196 4.331 4.527 0.000 0.000 0.300 232 F C 2.556 178.458 175.800 0.170 0.000 1.095 232 F CA 1.717 59.860 58.000 0.238 0.000 1.249 232 F CB -0.357 38.767 39.000 0.206 0.000 0.995 232 F HN -0.008 nan 8.300 nan 0.000 0.480 233 R N -0.087 120.311 120.500 -0.170 0.000 2.241 233 R HA -0.080 4.261 4.340 0.001 0.000 0.224 233 R C 1.468 177.648 176.300 -0.200 0.000 1.101 233 R CA 1.146 57.035 56.100 -0.351 0.000 0.995 233 R CB -0.395 29.682 30.300 -0.372 0.000 0.870 233 R HN 0.368 nan 8.270 nan 0.000 0.463 234 L N -0.199 120.996 121.223 -0.047 0.000 2.857 234 L HA 0.147 4.488 4.340 0.001 0.000 0.249 234 L C 1.928 178.890 176.870 0.153 0.000 1.172 234 L CA -0.070 54.826 54.840 0.092 0.000 0.980 234 L CB 0.191 42.348 42.059 0.163 0.000 1.299 234 L HN -0.050 nan 8.230 nan 0.000 0.535 235 K N 1.281 121.670 120.400 -0.018 0.000 2.147 235 K HA -0.191 4.129 4.320 0.001 0.000 0.205 235 K C 2.270 178.871 176.600 0.001 0.000 1.049 235 K CA 1.010 57.302 56.287 0.008 0.000 0.936 235 K CB 0.168 32.653 32.500 -0.025 0.000 0.722 235 K HN 0.135 nan 8.250 nan 0.000 0.446 236 K N 0.395 120.783 120.400 -0.020 0.000 2.103 236 K HA -0.216 4.105 4.320 0.001 0.000 0.207 236 K C 1.824 178.449 176.600 0.042 0.000 1.048 236 K CA 1.574 57.865 56.287 0.006 0.000 0.930 236 K CB -0.593 31.910 32.500 0.005 0.000 0.716 236 K HN 0.340 nan 8.250 nan 0.000 0.444 237 W N 1.777 123.054 121.300 -0.040 0.000 2.381 237 W HA -0.060 4.600 4.660 0.001 0.000 0.301 237 W C 1.856 178.317 176.519 -0.096 0.000 1.205 237 W CA 1.483 58.792 57.345 -0.061 0.000 1.285 237 W CB -0.229 29.224 29.460 -0.011 0.000 1.133 237 W HN -0.002 nan 8.180 nan 0.000 0.521 238 I N 0.921 121.406 120.570 -0.141 0.000 2.118 238 I HA -0.437 3.734 4.170 0.001 0.000 0.241 238 I C 2.600 178.421 176.117 -0.493 0.000 1.070 238 I CA 2.077 63.123 61.300 -0.423 0.000 1.327 238 I CB -0.927 37.017 38.000 -0.093 0.000 1.034 238 I HN 0.125 nan 8.210 nan 0.000 0.405 239 Q N 0.611 120.239 119.800 -0.287 0.000 2.030 239 Q HA -0.295 4.045 4.340 0.001 0.000 0.204 239 Q C 2.230 178.048 176.000 -0.304 0.000 0.986 239 Q CA 1.941 57.589 55.803 -0.259 0.000 0.843 239 Q CB -0.318 28.340 28.738 -0.133 0.000 0.904 239 Q HN 0.388 nan 8.270 nan 0.000 0.420 240 K N 0.694 120.928 120.400 -0.277 0.000 2.032 240 K HA -0.243 4.077 4.320 0.001 0.000 0.218 240 K C 2.091 178.444 176.600 -0.412 0.000 1.054 240 K CA 2.087 58.204 56.287 -0.283 0.000 0.941 240 K CB -0.426 31.936 32.500 -0.230 0.000 0.720 240 K HN 0.242 nan 8.250 nan 0.000 0.449 241 V N 1.257 120.754 119.914 -0.696 0.000 2.548 241 V HA -0.110 4.011 4.120 0.001 0.000 0.249 241 V C 1.931 177.576 176.094 -0.748 0.000 1.055 241 V CA 1.711 63.541 62.300 -0.783 0.000 1.065 241 V CB -0.667 30.494 31.823 -1.103 0.000 0.681 241 V HN 0.498 nan 8.190 nan 0.000 0.462 242 I N -2.142 117.941 120.570 -0.811 0.000 3.059 242 I HA 0.046 4.216 4.170 0.001 0.000 0.270 242 I C 1.769 177.691 176.117 -0.325 0.000 1.238 242 I CA 1.310 62.142 61.300 -0.780 0.000 1.478 242 I CB -0.721 36.476 38.000 -1.338 0.000 1.097 242 I HN 0.168 nan 8.210 nan 0.000 0.455 243 D N 1.471 121.719 120.400 -0.254 0.000 2.123 243 D HA -0.132 4.508 4.640 0.001 0.000 0.200 243 D C 2.287 178.573 176.300 -0.023 0.000 0.976 243 D CA 1.045 54.981 54.000 -0.107 0.000 0.831 243 D CB -0.248 40.492 40.800 -0.101 0.000 0.974 243 D HN 0.395 nan 8.370 nan 0.000 0.469 244 Q N -0.956 118.801 119.800 -0.071 0.000 2.135 244 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 244 Q C 0.004 176.143 176.000 0.231 0.000 0.981 244 Q CA 0.802 56.615 55.803 0.017 0.000 0.856 244 Q CB 0.180 28.881 28.738 -0.063 0.000 0.902 244 Q HN 0.227 nan 8.270 nan 0.000 0.425 245 F N -0.527 119.407 119.950 -0.027 0.000 3.228 245 F HA 0.382 4.909 4.527 0.001 0.000 0.390 245 F C -0.047 175.873 175.800 0.200 0.000 1.235 245 F CA -0.327 57.722 58.000 0.082 0.000 1.236 245 F CB 1.221 40.289 39.000 0.113 0.000 1.855 245 F HN 0.136 nan 8.300 nan 0.000 0.647 246 G N 2.884 111.743 108.800 0.100 0.000 2.414 246 G HA2 -0.036 3.924 3.960 0.001 0.000 0.256 246 G HA3 -0.036 3.924 3.960 0.001 0.000 0.256 246 G C -0.389 174.408 174.900 -0.172 0.000 1.128 246 G CA 0.258 45.393 45.100 0.058 0.000 0.944 246 G HN 0.632 nan 8.290 nan 0.000 0.500 247 E N 0.000 119.995 120.200 -0.342 0.000 2.725 247 E HA 0.000 4.350 4.350 0.001 0.000 0.291 247 E CA 0.000 56.046 56.400 -0.591 0.000 0.976 247 E CB 0.000 29.196 29.700 -0.840 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440