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 1shh_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.324 61.300 0.041 0.000 1.566 16 I CB 0.000 38.009 38.000 0.015 0.000 1.214 17 V N 5.682 125.624 119.914 0.047 0.000 2.427 17 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 17 V C 0.743 176.865 176.094 0.048 0.000 1.034 17 V CA -0.358 61.965 62.300 0.039 0.000 0.893 17 V CB 1.396 33.244 31.823 0.042 0.000 0.982 17 V HN 0.856 nan 8.190 nan 0.000 0.452 18 E N 1.512 121.733 120.200 0.034 0.000 2.637 18 E HA -0.181 4.169 4.350 -0.000 0.000 0.265 18 E C 0.559 177.183 176.600 0.040 0.000 1.073 18 E CA 1.002 57.423 56.400 0.036 0.000 0.778 18 E CB -1.212 28.515 29.700 0.045 0.000 1.362 18 E HN 0.998 nan 8.360 nan 0.000 0.413 19 G N -0.042 108.777 108.800 0.030 0.000 2.702 19 G HA2 0.694 4.654 3.960 -0.000 0.000 0.254 19 G HA3 0.694 4.654 3.960 -0.000 0.000 0.254 19 G C -0.011 174.895 174.900 0.011 0.000 1.380 19 G CA 0.376 45.490 45.100 0.024 0.000 1.042 19 G HN 0.373 nan 8.290 nan 0.000 0.557 20 S N -1.329 114.371 115.700 0.000 0.000 2.651 20 S HA 0.493 4.963 4.470 -0.000 0.000 0.279 20 S C -1.603 172.989 174.600 -0.013 0.000 1.148 20 S CA -0.838 57.362 58.200 -0.001 0.000 0.837 20 S CB 1.958 65.162 63.200 0.006 0.000 1.138 20 S HN 0.360 nan 8.310 nan 0.000 0.478 21 D N 1.679 122.078 120.400 -0.001 0.000 2.455 21 D HA 0.507 5.147 4.640 -0.000 0.000 0.241 21 D C 0.592 176.902 176.300 0.016 0.000 1.138 21 D CA 0.394 54.396 54.000 0.004 0.000 0.877 21 D CB 0.912 41.739 40.800 0.045 0.000 1.187 21 D HN 0.858 nan 8.370 nan 0.000 0.451 22 A N 2.626 125.454 122.820 0.012 0.000 2.366 22 A HA 0.221 4.541 4.320 -0.000 0.000 0.249 22 A C 0.507 178.158 177.584 0.112 0.000 1.084 22 A CA -0.328 51.720 52.037 0.019 0.000 0.794 22 A CB 0.336 19.312 19.000 -0.040 0.000 1.034 22 A HN 0.546 nan 8.150 nan 0.000 0.491 23 E N 0.058 120.263 120.200 0.008 0.000 2.314 23 E HA 0.366 4.716 4.350 -0.000 0.000 0.262 23 E C -0.574 175.968 176.600 -0.096 0.000 1.093 23 E CA -0.454 55.924 56.400 -0.036 0.000 0.908 23 E CB 0.955 30.621 29.700 -0.057 0.000 1.091 23 E HN 0.563 nan 8.360 nan 0.000 0.425 24 I N 1.642 122.100 120.570 -0.186 0.000 2.618 24 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 24 I C 1.327 177.378 176.117 -0.110 0.000 1.146 24 I CA 0.863 62.044 61.300 -0.198 0.000 1.425 24 I CB 0.090 37.994 38.000 -0.160 0.000 1.383 24 I HN 0.899 nan 8.210 nan 0.000 0.562 25 G N 5.145 113.902 108.800 -0.072 0.000 2.168 25 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 25 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 25 G C 0.912 175.633 174.900 -0.299 0.000 0.977 25 G CA 0.618 45.612 45.100 -0.177 0.000 0.659 25 G HN 0.706 nan 8.290 nan 0.000 0.533 26 M N 0.049 119.487 119.600 -0.270 0.000 2.296 26 M HA 0.206 4.686 4.480 -0.000 0.000 0.265 26 M C 1.388 177.332 176.300 -0.593 0.000 1.064 26 M CA 1.964 57.056 55.300 -0.346 0.000 1.109 26 M CB 0.233 32.697 32.600 -0.226 0.000 1.396 26 M HN 0.368 nan 8.290 nan 0.000 0.430 27 S N 0.593 115.913 115.700 -0.633 0.000 2.235 27 S HA 0.337 4.807 4.470 -0.000 0.000 0.152 27 S C -1.943 172.056 174.600 -1.002 0.000 1.649 27 S CA -1.280 56.327 58.200 -0.988 0.000 1.277 27 S CB 0.584 63.468 63.200 -0.526 0.000 1.299 27 S HN 0.238 nan 8.310 nan 0.000 0.388 28 P HA 0.011 nan 4.420 nan 0.000 0.231 28 P C 0.599 177.703 177.300 -0.326 0.000 1.158 28 P CA 0.496 63.260 63.100 -0.561 0.000 0.763 28 P CB -0.300 31.137 31.700 -0.438 0.000 0.805 29 W N -1.021 120.270 121.300 -0.016 0.000 3.278 29 W HA 0.419 5.079 4.660 -0.000 0.000 0.308 29 W C 0.628 177.177 176.519 0.049 0.000 1.253 29 W CA -0.667 56.682 57.345 0.006 0.000 1.759 29 W CB -1.427 28.022 29.460 -0.018 0.000 1.093 29 W HN -0.163 nan 8.180 nan 0.000 0.648 30 Q N 2.287 122.123 119.800 0.060 0.000 2.311 30 Q HA 0.311 4.651 4.340 -0.000 0.000 0.272 30 Q C -0.713 175.442 176.000 0.257 0.000 1.012 30 Q CA 0.256 56.145 55.803 0.144 0.000 0.891 30 Q CB 0.902 29.606 28.738 -0.056 0.000 1.201 30 Q HN 0.113 nan 8.270 nan 0.000 0.391 31 V N 5.427 125.527 119.914 0.311 0.000 2.769 31 V HA 0.467 4.587 4.120 -0.000 0.000 0.312 31 V C -0.374 175.955 176.094 0.392 0.000 1.061 31 V CA -0.912 61.576 62.300 0.312 0.000 0.931 31 V CB 1.940 33.903 31.823 0.233 0.000 1.010 31 V HN 0.938 nan 8.190 nan 0.000 0.433 32 M N 4.418 124.177 119.600 0.265 0.000 2.205 32 M HA 0.586 5.066 4.480 -0.000 0.000 0.344 32 M C -1.470 174.911 176.300 0.135 0.000 1.085 32 M CA -0.813 54.582 55.300 0.159 0.000 1.001 32 M CB 1.351 33.807 32.600 -0.240 0.000 1.626 32 M HN 0.630 nan 8.290 nan 0.000 0.442 33 L N 6.186 127.503 121.223 0.156 0.000 2.276 33 L HA 0.541 4.881 4.340 -0.000 0.000 0.286 33 L C -1.979 174.989 176.870 0.165 0.000 1.061 33 L CA 0.279 55.198 54.840 0.132 0.000 0.807 33 L CB 0.858 42.973 42.059 0.093 0.000 1.177 33 L HN 0.701 nan 8.230 nan 0.000 0.429 34 F N 5.150 125.080 119.950 -0.034 0.000 2.547 34 F HA 0.554 5.081 4.527 -0.000 0.000 0.316 34 F C 0.255 176.026 175.800 -0.048 0.000 1.121 34 F CA -0.683 57.284 58.000 -0.056 0.000 0.911 34 F CB 1.257 40.206 39.000 -0.085 0.000 1.179 34 F HN 0.600 nan 8.300 nan 0.000 0.443 35 R N 1.685 121.907 120.500 -0.465 0.000 2.650 35 R HA 0.329 4.669 4.340 -0.000 0.000 0.232 35 R C -0.270 175.855 176.300 -0.291 0.000 1.247 35 R CA -0.406 55.512 56.100 -0.304 0.000 1.061 35 R CB 0.930 31.045 30.300 -0.307 0.000 1.279 35 R HN 0.626 nan 8.270 nan 0.000 0.549 36 S N 1.893 117.547 115.700 -0.077 0.000 2.506 36 S HA 0.133 4.603 4.470 -0.000 0.000 0.291 36 S C -1.856 172.694 174.600 -0.083 0.000 1.230 36 S CA -1.422 56.736 58.200 -0.070 0.000 1.107 36 S CB 0.183 63.358 63.200 -0.042 0.000 0.942 36 S HN 0.342 nan 8.310 nan 0.000 0.502 37 P HA 0.144 nan 4.420 nan 0.000 0.274 37 P C -0.958 176.239 177.300 -0.171 0.000 1.237 37 P CA -0.451 62.589 63.100 -0.099 0.000 0.793 37 P CB 0.415 32.064 31.700 -0.086 0.000 0.977 38 Q N 1.317 121.027 119.800 -0.149 0.000 2.281 38 Q HA 0.180 4.520 4.340 -0.000 0.000 0.267 38 Q C 0.247 175.973 176.000 -0.457 0.000 1.053 38 Q CA 0.413 56.064 55.803 -0.254 0.000 0.905 38 Q CB 0.173 28.954 28.738 0.071 0.000 1.195 38 Q HN 0.463 nan 8.270 nan 0.000 0.398 39 E N 1.934 121.515 120.200 -1.031 0.000 2.388 39 E HA 0.314 4.664 4.350 -0.000 0.000 0.280 39 E C -1.465 174.635 176.600 -0.833 0.000 1.019 39 E CA -0.921 55.051 56.400 -0.713 0.000 0.806 39 E CB 0.844 30.346 29.700 -0.329 0.000 1.246 39 E HN 0.424 nan 8.360 nan 0.000 0.443 40 L N 3.163 124.217 121.223 -0.281 0.000 2.410 40 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 40 L C -0.138 176.689 176.870 -0.072 0.000 1.152 40 L CA -0.230 54.582 54.840 -0.047 0.000 0.855 40 L CB 0.380 42.477 42.059 0.063 0.000 1.129 40 L HN 0.756 nan 8.230 nan 0.000 0.463 41 L N 4.383 125.586 121.223 -0.033 0.000 2.445 41 L HA 0.249 4.589 4.340 -0.000 0.000 0.207 41 L C 0.280 177.176 176.870 0.043 0.000 1.053 41 L CA 0.092 54.922 54.840 -0.017 0.000 0.841 41 L CB 0.539 42.576 42.059 -0.037 0.000 1.074 41 L HN 0.638 nan 8.230 nan 0.000 0.479 42 c N -2.055 116.595 118.600 0.083 0.000 3.249 42 c HA 0.577 5.147 4.570 -0.000 0.000 0.350 42 c C 0.198 174.403 174.090 0.191 0.000 1.431 42 c CA -0.968 55.429 56.329 0.114 0.000 1.209 42 c CB 0.873 43.408 42.510 0.042 0.000 1.546 42 c HN 0.400 nan 8.230 nan 0.000 0.450 43 G N -0.120 108.802 108.800 0.202 0.000 2.511 43 G HA2 0.911 4.871 3.960 -0.000 0.000 0.316 43 G HA3 0.911 4.871 3.960 -0.000 0.000 0.316 43 G C -0.699 174.320 174.900 0.198 0.000 1.210 43 G CA 0.399 45.656 45.100 0.261 0.000 0.969 43 G HN 1.719 nan 8.290 nan 0.000 0.492 44 A N -0.941 122.013 122.820 0.223 0.000 2.511 44 A HA 0.842 5.162 4.320 -0.000 0.000 0.293 44 A C -0.474 177.246 177.584 0.227 0.000 1.098 44 A CA 0.150 52.307 52.037 0.200 0.000 0.643 44 A CB 0.981 20.092 19.000 0.183 0.000 1.302 44 A HN 2.101 nan 8.150 nan 0.000 0.446 45 S N -0.635 115.199 115.700 0.223 0.000 2.549 45 S HA 0.684 5.153 4.470 -0.000 0.000 0.280 45 S C -1.246 173.496 174.600 0.237 0.000 1.109 45 S CA -0.570 57.779 58.200 0.249 0.000 0.905 45 S CB 1.445 64.776 63.200 0.219 0.000 1.081 45 S HN 1.784 nan 8.310 nan 0.000 0.477 46 L N 2.834 124.215 121.223 0.263 0.000 2.281 46 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 46 L C 0.237 177.218 176.870 0.186 0.000 1.074 46 L CA -0.468 54.511 54.840 0.232 0.000 0.817 46 L CB 0.582 42.778 42.059 0.228 0.000 1.168 46 L HN 0.847 nan 8.230 nan 0.000 0.434 47 I N 1.461 122.144 120.570 0.188 0.000 4.139 47 I HA 0.466 4.636 4.170 -0.000 0.000 0.335 47 I C 0.383 176.589 176.117 0.148 0.000 1.327 47 I CA 0.265 61.642 61.300 0.129 0.000 1.112 47 I CB -0.428 37.643 38.000 0.118 0.000 1.058 47 I HN 0.517 nan 8.210 nan 0.000 0.396 48 S N 0.124 115.969 115.700 0.242 0.000 2.656 48 S HA 0.266 4.736 4.470 -0.000 0.000 0.265 48 S C -0.168 174.670 174.600 0.397 0.000 1.132 48 S CA -0.047 58.341 58.200 0.313 0.000 0.819 48 S CB 0.431 63.827 63.200 0.326 0.000 1.119 48 S HN 0.227 nan 8.310 nan 0.000 0.476 49 D N -0.015 120.619 120.400 0.390 0.000 2.371 49 D HA 0.022 4.662 4.640 -0.000 0.000 0.221 49 D C 1.095 177.450 176.300 0.090 0.000 0.986 49 D CA 0.611 54.731 54.000 0.200 0.000 0.899 49 D CB -0.184 40.498 40.800 -0.196 0.000 0.902 49 D HN 0.548 nan 8.370 nan 0.000 0.530 50 R N -2.019 118.534 120.500 0.088 0.000 2.531 50 R HA 0.233 4.572 4.340 -0.000 0.000 0.316 50 R C -0.784 175.328 176.300 -0.313 0.000 0.955 50 R CA -0.387 55.636 56.100 -0.128 0.000 1.120 50 R CB 0.655 30.821 30.300 -0.223 0.000 1.361 50 R HN 0.037 nan 8.270 nan 0.000 0.534 51 W N 0.218 121.575 121.300 0.095 0.000 2.739 51 W HA 0.509 5.169 4.660 -0.000 0.000 0.331 51 W C -0.791 175.790 176.519 0.105 0.000 1.049 51 W CA -0.700 56.697 57.345 0.086 0.000 1.234 51 W CB 1.802 31.293 29.460 0.053 0.000 1.404 51 W HN -0.368 nan 8.180 nan 0.000 0.477 52 V N 4.657 124.785 119.914 0.356 0.000 2.588 52 V HA 0.444 4.564 4.120 -0.000 0.000 0.304 52 V C -0.897 175.368 176.094 0.285 0.000 1.042 52 V CA -1.046 61.416 62.300 0.271 0.000 0.877 52 V CB 1.626 33.567 31.823 0.197 0.000 0.996 52 V HN 0.362 nan 8.190 nan 0.000 0.425 53 L N 4.210 125.580 121.223 0.245 0.000 2.322 53 L HA 0.899 5.238 4.340 -0.000 0.000 0.279 53 L C -0.001 176.990 176.870 0.201 0.000 1.036 53 L CA 0.937 55.916 54.840 0.233 0.000 0.807 53 L CB 1.887 44.072 42.059 0.210 0.000 1.226 53 L HN 0.873 nan 8.230 nan 0.000 0.433 54 T N 2.660 117.324 114.554 0.183 0.000 2.671 54 T HA 0.794 5.144 4.350 -0.000 0.000 0.300 54 T C -1.410 173.338 174.700 0.081 0.000 1.238 54 T CA -0.054 62.122 62.100 0.126 0.000 1.020 54 T CB 1.077 70.002 68.868 0.096 0.000 1.503 54 T HN 0.876 nan 8.240 nan 0.000 0.497 55 A N 0.650 123.469 122.820 -0.002 0.000 2.327 55 A HA 0.722 5.041 4.320 -0.000 0.000 0.283 55 A C 1.498 178.977 177.584 -0.176 0.000 1.127 55 A CA 0.273 52.269 52.037 -0.069 0.000 0.810 55 A CB 0.285 19.203 19.000 -0.136 0.000 1.066 55 A HN 1.219 nan 8.150 nan 0.000 0.492 56 A N 1.275 123.938 122.820 -0.262 0.000 1.933 56 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 56 A C 1.789 179.153 177.584 -0.366 0.000 1.175 56 A CA 1.807 53.554 52.037 -0.483 0.000 0.628 56 A CB -1.024 17.245 19.000 -1.218 0.000 0.814 56 A HN 1.109 nan 8.150 nan 0.000 0.444 57 H N -1.789 117.175 119.070 -0.177 0.000 2.561 57 H HA -0.059 4.497 4.556 -0.000 0.000 0.278 57 H C 1.633 176.978 175.328 0.028 0.000 1.014 57 H CA 1.283 57.368 56.048 0.062 0.000 1.211 57 H CB -0.639 29.236 29.762 0.189 0.000 1.365 57 H HN 0.429 nan 8.280 nan 0.000 0.594 58 c N 1.094 119.488 118.600 -0.343 0.000 2.468 58 c HA 0.230 4.800 4.570 -0.000 0.000 0.277 58 c C 1.452 175.493 174.090 -0.081 0.000 1.400 58 c CA -0.187 56.016 56.329 -0.209 0.000 1.770 58 c CB -0.624 41.765 42.510 -0.203 0.000 1.905 58 c HN 0.354 nan 8.230 nan 0.000 0.519 59 L N -0.360 120.817 121.223 -0.078 0.000 2.332 59 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 59 L C 0.448 177.290 176.870 -0.045 0.000 1.016 59 L CA -0.016 54.793 54.840 -0.051 0.000 0.809 59 L CB 1.071 43.103 42.059 -0.045 0.000 1.280 59 L HN -0.079 nan 8.230 nan 0.000 0.447 60 T N -1.054 113.473 114.554 -0.045 0.000 2.902 60 T HA 0.134 4.484 4.350 -0.000 0.000 0.280 60 T C 0.879 175.551 174.700 -0.046 0.000 0.992 60 T CA -0.339 61.733 62.100 -0.047 0.000 1.015 60 T CB 1.168 70.011 68.868 -0.042 0.000 1.044 60 T HN 0.642 nan 8.240 nan 0.000 0.520 61 E N 1.616 121.784 120.200 -0.054 0.000 2.097 61 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 61 E C 1.834 178.412 176.600 -0.035 0.000 1.000 61 E CA 1.598 57.968 56.400 -0.050 0.000 0.804 61 E CB -0.087 29.574 29.700 -0.064 0.000 0.740 61 E HN 0.486 nan 8.360 nan 0.000 0.454 62 N N 0.885 119.565 118.700 -0.034 0.000 2.550 62 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 62 N C 0.423 175.919 175.510 -0.023 0.000 1.110 62 N CA 0.712 53.747 53.050 -0.026 0.000 0.912 62 N CB 0.017 38.489 38.487 -0.025 0.000 0.968 62 N HN 0.204 nan 8.380 nan 0.000 0.448 63 D N 0.207 120.590 120.400 -0.027 0.000 2.323 63 D HA 0.095 4.735 4.640 -0.000 0.000 0.209 63 D C 0.665 176.950 176.300 -0.025 0.000 0.973 63 D CA 0.459 54.440 54.000 -0.031 0.000 0.874 63 D CB 0.649 41.425 40.800 -0.040 0.000 0.930 63 D HN 0.246 nan 8.370 nan 0.000 0.521 64 L N -0.183 121.033 121.223 -0.012 0.000 2.309 64 L HA 0.567 4.907 4.340 -0.000 0.000 0.261 64 L C -0.452 176.439 176.870 0.035 0.000 1.021 64 L CA -0.932 53.915 54.840 0.011 0.000 0.823 64 L CB 2.108 44.171 42.059 0.006 0.000 1.366 64 L HN -0.303 nan 8.230 nan 0.000 0.423 65 L N 0.835 122.105 121.223 0.079 0.000 2.359 65 L HA 0.768 5.108 4.340 -0.000 0.000 0.256 65 L C -0.882 176.042 176.870 0.089 0.000 1.026 65 L CA -1.089 53.795 54.840 0.073 0.000 0.828 65 L CB 2.433 44.539 42.059 0.079 0.000 1.406 65 L HN 0.369 nan 8.230 nan 0.000 0.413 66 V N -1.002 118.947 119.914 0.060 0.000 2.769 66 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 66 V C -0.709 175.407 176.094 0.036 0.000 1.061 66 V CA -0.787 61.556 62.300 0.070 0.000 0.931 66 V CB 1.855 33.728 31.823 0.083 0.000 1.010 66 V HN 0.741 nan 8.190 nan 0.000 0.433 67 R N 3.752 124.264 120.500 0.020 0.000 2.439 67 R HA 0.754 5.094 4.340 -0.000 0.000 0.310 67 R C -1.126 175.201 176.300 0.046 0.000 0.955 67 R CA -0.473 55.614 56.100 -0.022 0.000 0.853 67 R CB 2.005 32.214 30.300 -0.153 0.000 1.171 67 R HN 0.777 nan 8.270 nan 0.000 0.449 68 I N 0.867 121.482 120.570 0.075 0.000 2.493 68 I HA 0.420 4.590 4.170 -0.000 0.000 0.298 68 I C 0.998 177.189 176.117 0.122 0.000 0.998 68 I CA -0.497 60.879 61.300 0.126 0.000 1.137 68 I CB 2.072 40.155 38.000 0.138 0.000 1.310 68 I HN 0.899 nan 8.210 nan 0.000 0.445 69 G N 3.526 112.418 108.800 0.154 0.000 2.136 69 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 69 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 69 G C 0.100 175.085 174.900 0.141 0.000 0.989 69 G CA -0.329 44.863 45.100 0.153 0.000 0.682 69 G HN 0.597 nan 8.290 nan 0.000 0.522 70 K N -1.273 119.248 120.400 0.201 0.000 2.126 70 K HA 0.582 4.902 4.320 -0.000 0.000 0.257 70 K C 0.776 177.629 176.600 0.422 0.000 1.007 70 K CA -0.183 56.240 56.287 0.227 0.000 0.928 70 K CB 1.107 33.660 32.500 0.089 0.000 1.013 70 K HN 0.346 nan 8.250 nan 0.000 0.473 71 H N -0.509 118.709 119.070 0.247 0.000 1.955 71 H HA 0.115 4.671 4.556 -0.000 0.000 0.196 71 H C 0.118 175.659 175.328 0.355 0.000 0.891 71 H CA 0.216 56.421 56.048 0.262 0.000 1.001 71 H CB 0.277 30.096 29.762 0.095 0.000 1.195 71 H HN 0.470 nan 8.280 nan 0.000 0.384 72 S N 0.895 116.676 115.700 0.135 0.000 2.562 72 S HA 0.060 4.530 4.470 -0.000 0.000 0.281 72 S C 1.503 176.086 174.600 -0.029 0.000 1.333 72 S CA -0.184 58.041 58.200 0.043 0.000 1.052 72 S CB 0.735 63.955 63.200 0.032 0.000 0.884 72 S HN 0.543 nan 8.310 nan 0.000 0.506 73 R N 1.704 122.181 120.500 -0.038 0.000 2.073 73 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 73 R C 1.804 177.953 176.300 -0.252 0.000 1.120 73 R CA 2.057 57.983 56.100 -0.289 0.000 0.967 73 R CB -0.681 29.613 30.300 -0.011 0.000 0.862 73 R HN 0.859 nan 8.270 nan 0.000 0.436 74 T N -2.536 111.954 114.554 -0.108 0.000 2.971 74 T HA 0.265 4.615 4.350 -0.000 0.000 0.252 74 T C 0.760 175.429 174.700 -0.052 0.000 1.022 74 T CA -0.445 61.612 62.100 -0.071 0.000 0.980 74 T CB 0.207 69.063 68.868 -0.021 0.000 1.044 74 T HN 0.053 nan 8.240 nan 0.000 0.501 75 R N 0.929 121.406 120.500 -0.037 0.000 2.490 75 R HA 0.413 4.753 4.340 -0.000 0.000 0.280 75 R C -0.214 176.095 176.300 0.015 0.000 1.077 75 R CA -0.521 55.575 56.100 -0.006 0.000 1.065 75 R CB 0.719 31.015 30.300 -0.006 0.000 1.003 75 R HN 0.481 nan 8.270 nan 0.000 0.470 76 Y N 0.860 121.089 120.300 -0.117 0.000 2.421 76 Y HA 0.486 5.036 4.550 -0.000 0.000 0.366 76 Y C -0.430 175.404 175.900 -0.110 0.000 1.360 76 Y CA -0.703 57.313 58.100 -0.141 0.000 1.663 76 Y CB 1.048 39.431 38.460 -0.127 0.000 1.677 76 Y HN 0.633 nan 8.280 nan 0.000 0.584 77 A N 1.962 124.252 122.820 -0.883 0.000 2.583 77 A HA 0.413 4.733 4.320 -0.000 0.000 0.298 77 A C -0.420 176.948 177.584 -0.360 0.000 1.055 77 A CA -0.044 51.532 52.037 -0.768 0.000 0.714 77 A CB 0.749 19.323 19.000 -0.709 0.000 1.277 77 A HN 0.935 nan 8.150 nan 0.000 0.406 78 N N -0.706 117.856 118.700 -0.231 0.000 1.997 78 N HA -0.197 4.543 4.740 -0.000 0.000 0.208 78 N C 0.970 176.402 175.510 -0.129 0.000 1.299 78 N CA 2.306 55.271 53.050 -0.142 0.000 3.527 78 N CB -1.182 37.220 38.487 -0.142 0.000 0.748 78 N HN 0.594 nan 8.380 nan 0.000 0.365 79 I N 1.640 122.087 120.570 -0.205 0.000 2.260 79 I HA -0.045 4.125 4.170 -0.000 0.000 0.237 79 I C 1.124 177.168 176.117 -0.121 0.000 1.075 79 I CA 0.978 62.131 61.300 -0.244 0.000 1.376 79 I CB -1.059 36.675 38.000 -0.444 0.000 1.107 79 I HN 0.446 nan 8.210 nan 0.000 0.420 80 E N 2.618 122.745 120.200 -0.122 0.000 2.373 80 E HA 0.178 4.528 4.350 -0.000 0.000 0.263 80 E C -0.623 175.981 176.600 0.006 0.000 1.073 80 E CA -0.454 55.928 56.400 -0.030 0.000 0.894 80 E CB 0.889 30.574 29.700 -0.024 0.000 1.008 80 E HN -0.024 nan 8.360 nan 0.000 0.420 81 K N 2.393 122.820 120.400 0.044 0.000 2.324 81 K HA 0.400 4.720 4.320 -0.000 0.000 0.253 81 K C -0.913 175.715 176.600 0.046 0.000 0.932 81 K CA -0.993 55.325 56.287 0.052 0.000 0.799 81 K CB 1.632 34.169 32.500 0.062 0.000 1.154 81 K HN 0.458 nan 8.250 nan 0.000 0.425 82 I N 1.477 122.071 120.570 0.040 0.000 2.321 82 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 82 I C 0.043 176.167 176.117 0.012 0.000 0.998 82 I CA 0.167 61.472 61.300 0.010 0.000 1.227 82 I CB 1.340 39.331 38.000 -0.015 0.000 1.368 82 I HN 0.352 nan 8.210 nan 0.000 0.466 83 S N 6.456 122.165 115.700 0.014 0.000 2.503 83 S HA 0.668 5.138 4.470 -0.000 0.000 0.301 83 S C -0.332 174.269 174.600 0.003 0.000 1.087 83 S CA -0.826 57.380 58.200 0.010 0.000 1.042 83 S CB 1.648 64.859 63.200 0.019 0.000 1.043 83 S HN 0.338 nan 8.310 nan 0.000 0.489 84 M N 2.407 122.001 119.600 -0.010 0.000 2.342 84 M HA 0.458 4.938 4.480 -0.000 0.000 0.332 84 M C -0.566 175.717 176.300 -0.028 0.000 1.166 84 M CA -0.498 54.793 55.300 -0.015 0.000 1.086 84 M CB 0.346 32.934 32.600 -0.020 0.000 1.541 84 M HN 0.490 nan 8.290 nan 0.000 0.462 85 L N 1.362 122.568 121.223 -0.029 0.000 2.292 85 L HA 0.235 4.575 4.340 -0.000 0.000 0.284 85 L C 1.347 178.179 176.870 -0.065 0.000 1.065 85 L CA -0.116 54.697 54.840 -0.047 0.000 0.806 85 L CB 0.869 42.907 42.059 -0.036 0.000 1.175 85 L HN 0.820 nan 8.230 nan 0.000 0.431 86 E N 2.421 122.567 120.200 -0.090 0.000 2.102 86 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 86 E C 0.065 176.600 176.600 -0.107 0.000 0.971 86 E CA 0.625 56.972 56.400 -0.088 0.000 0.821 86 E CB 0.652 30.293 29.700 -0.099 0.000 0.777 86 E HN 0.458 nan 8.360 nan 0.000 0.460 87 K N -0.046 120.268 120.400 -0.143 0.000 2.572 87 K HA 0.371 4.691 4.320 -0.000 0.000 0.263 87 K C -1.922 174.495 176.600 -0.306 0.000 0.932 87 K CA -0.345 55.779 56.287 -0.271 0.000 0.838 87 K CB 1.288 33.553 32.500 -0.392 0.000 1.366 87 K HN 0.011 nan 8.250 nan 0.000 0.425 88 I N 4.181 124.529 120.570 -0.371 0.000 2.359 88 I HA 0.385 4.555 4.170 -0.000 0.000 0.294 88 I C -0.904 174.972 176.117 -0.401 0.000 0.987 88 I CA -0.845 60.327 61.300 -0.213 0.000 1.225 88 I CB 1.025 38.963 38.000 -0.103 0.000 1.366 88 I HN 0.533 nan 8.210 nan 0.000 0.466 89 Y N 6.394 126.767 120.300 0.122 0.000 2.338 89 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 89 Y C -0.140 175.968 175.900 0.345 0.000 0.965 89 Y CA -0.828 57.386 58.100 0.191 0.000 1.208 89 Y CB 1.156 39.708 38.460 0.154 0.000 1.132 89 Y HN 0.231 nan 8.280 nan 0.000 0.469 90 I N 3.218 123.994 120.570 0.343 0.000 2.392 90 I HA 0.126 4.296 4.170 -0.000 0.000 0.295 90 I C 0.567 176.737 176.117 0.088 0.000 0.985 90 I CA -0.723 60.688 61.300 0.186 0.000 1.221 90 I CB 0.978 39.045 38.000 0.111 0.000 1.366 90 I HN 0.658 nan 8.210 nan 0.000 0.467 91 H N 8.632 127.434 119.070 -0.446 0.000 3.094 91 H HA 0.020 4.576 4.556 -0.000 0.000 0.320 91 H C -1.507 173.675 175.328 -0.244 0.000 1.000 91 H CA -0.636 54.879 56.048 -0.887 0.000 1.413 91 H CB 1.231 30.420 29.762 -0.955 0.000 1.405 91 H HN 0.331 nan 8.280 nan 0.000 0.586 92 P HA -0.099 nan 4.420 nan 0.000 0.222 92 P C 0.404 177.810 177.300 0.176 0.000 1.147 92 P CA 1.189 64.326 63.100 0.062 0.000 0.790 92 P CB 0.284 32.000 31.700 0.026 0.000 0.780 93 R N -1.418 119.302 120.500 0.367 0.000 2.586 93 R HA 0.131 4.470 4.340 -0.000 0.000 0.336 93 R C 0.171 176.530 176.300 0.099 0.000 1.060 93 R CA -0.704 55.506 56.100 0.182 0.000 1.079 93 R CB -0.364 30.013 30.300 0.130 0.000 1.317 93 R HN 0.122 nan 8.270 nan 0.000 0.568 94 Y N 2.321 122.641 120.300 0.033 0.000 2.677 94 Y HA -0.022 4.527 4.550 -0.000 0.000 0.335 94 Y C 0.115 176.033 175.900 0.031 0.000 1.162 94 Y CA -0.746 57.358 58.100 0.006 0.000 1.483 94 Y CB 0.083 38.594 38.460 0.085 0.000 1.209 94 Y HN -0.085 nan 8.280 nan 0.000 0.528 95 N N 8.589 127.145 118.700 -0.240 0.000 3.188 95 N HA 0.003 4.743 4.740 -0.000 0.000 0.279 95 N C -0.188 174.990 175.510 -0.552 0.000 1.213 95 N CA -0.530 52.276 53.050 -0.406 0.000 1.138 95 N CB -0.354 37.982 38.487 -0.252 0.000 1.417 95 N HN 0.811 nan 8.380 nan 0.000 0.526 96 W N 3.134 123.901 121.300 -0.890 0.000 2.423 96 W HA 0.165 4.825 4.660 -0.000 0.000 0.447 96 W C 0.845 177.158 176.519 -0.344 0.000 0.711 96 W CA -0.622 56.308 57.345 -0.692 0.000 2.283 96 W CB -0.765 28.263 29.460 -0.720 0.000 0.914 96 W HN 0.457 nan 8.180 nan 0.000 0.641 97 E N 3.104 123.099 120.200 -0.340 0.000 2.517 97 E HA -0.387 3.963 4.350 -0.000 0.000 0.251 97 E C 1.169 177.587 176.600 -0.302 0.000 0.990 97 E CA 3.237 59.469 56.400 -0.279 0.000 1.133 97 E CB -0.503 29.039 29.700 -0.264 0.000 1.088 97 E HN 0.471 nan 8.360 nan 0.000 0.516 98 N N -0.274 118.230 118.700 -0.326 0.000 2.238 98 N HA 0.038 4.778 4.740 -0.000 0.000 0.235 98 N C 0.124 175.374 175.510 -0.433 0.000 1.209 98 N CA 0.094 52.871 53.050 -0.454 0.000 0.879 98 N CB 0.644 38.885 38.487 -0.410 0.000 1.136 98 N HN 0.305 nan 8.380 nan 0.000 0.517 99 L N 0.412 121.489 121.223 -0.242 0.000 4.040 99 L HA -0.207 4.133 4.340 -0.000 0.000 0.410 99 L C -0.480 176.445 176.870 0.093 0.000 1.187 99 L CA 0.277 55.112 54.840 -0.008 0.000 0.956 99 L CB -2.383 39.679 42.059 0.004 0.000 2.022 99 L HN 0.384 nan 8.230 nan 0.000 0.897 100 D N 1.190 121.584 120.400 -0.009 0.000 2.455 100 D HA 0.238 4.878 4.640 -0.000 0.000 0.241 100 D C 0.871 177.206 176.300 0.059 0.000 1.138 100 D CA 0.434 54.448 54.000 0.023 0.000 0.877 100 D CB 0.344 41.114 40.800 -0.050 0.000 1.187 100 D HN 0.275 nan 8.370 nan 0.000 0.451 101 R N 1.696 122.204 120.500 0.014 0.000 3.261 101 R HA -0.199 4.141 4.340 -0.000 0.000 0.257 101 R C -0.804 175.509 176.300 0.022 0.000 1.014 101 R CA 0.414 56.442 56.100 -0.120 0.000 0.681 101 R CB -1.637 28.382 30.300 -0.467 0.000 1.155 101 R HN 0.420 nan 8.270 nan 0.000 0.424 102 D N 1.500 121.972 120.400 0.119 0.000 2.551 102 D HA 0.345 4.984 4.640 -0.000 0.000 0.223 102 D C -0.186 176.106 176.300 -0.014 0.000 1.144 102 D CA 0.119 54.175 54.000 0.092 0.000 1.025 102 D CB 0.146 41.106 40.800 0.266 0.000 1.085 102 D HN 0.407 nan 8.370 nan 0.000 0.506 103 I N 0.970 121.465 120.570 -0.124 0.000 2.841 103 I HA 0.674 4.843 4.170 -0.000 0.000 0.298 103 I C -1.829 174.273 176.117 -0.024 0.000 1.304 103 I CA -0.601 60.694 61.300 -0.010 0.000 1.019 103 I CB 1.789 39.839 38.000 0.084 0.000 1.282 103 I HN 0.271 nan 8.210 nan 0.000 0.432 104 A N 6.831 129.756 122.820 0.175 0.000 2.594 104 A HA 0.820 5.140 4.320 -0.000 0.000 0.295 104 A C -2.183 175.656 177.584 0.424 0.000 1.071 104 A CA -0.520 51.704 52.037 0.312 0.000 0.685 104 A CB 1.775 20.846 19.000 0.119 0.000 1.285 104 A HN 0.624 nan 8.150 nan 0.000 0.405 105 L N 0.999 122.533 121.223 0.518 0.000 2.354 105 L HA 0.712 5.052 4.340 -0.000 0.000 0.269 105 L C -0.601 176.560 176.870 0.485 0.000 1.005 105 L CA -0.394 54.722 54.840 0.461 0.000 0.819 105 L CB 2.148 44.416 42.059 0.348 0.000 1.311 105 L HN 0.776 nan 8.230 nan 0.000 0.423 106 M N 3.191 123.041 119.600 0.418 0.000 2.259 106 M HA 0.394 4.874 4.480 -0.000 0.000 0.304 106 M C -0.836 175.514 176.300 0.084 0.000 1.019 106 M CA -0.496 54.949 55.300 0.241 0.000 0.922 106 M CB 2.354 35.035 32.600 0.134 0.000 1.600 106 M HN 0.341 nan 8.290 nan 0.000 0.433 107 K N 3.904 124.207 120.400 -0.161 0.000 2.201 107 K HA 0.606 4.926 4.320 -0.000 0.000 0.278 107 K C -1.114 175.280 176.600 -0.343 0.000 1.027 107 K CA -0.455 55.418 56.287 -0.690 0.000 0.909 107 K CB 0.975 32.948 32.500 -0.879 0.000 1.062 107 K HN 0.707 nan 8.250 nan 0.000 0.465 108 L N 4.392 125.422 121.223 -0.321 0.000 2.418 108 L HA 0.189 4.529 4.340 -0.000 0.000 0.265 108 L C 1.443 178.222 176.870 -0.153 0.000 1.143 108 L CA -0.374 54.367 54.840 -0.164 0.000 0.809 108 L CB 0.832 42.829 42.059 -0.104 0.000 1.124 108 L HN 0.735 nan 8.230 nan 0.000 0.456 109 K N 0.753 121.097 120.400 -0.093 0.000 2.097 109 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 109 K C 0.006 176.566 176.600 -0.067 0.000 1.050 109 K CA 1.312 57.554 56.287 -0.073 0.000 0.938 109 K CB 0.129 32.600 32.500 -0.049 0.000 0.718 109 K HN 0.473 nan 8.250 nan 0.000 0.442 110 K N 0.650 121.014 120.400 -0.061 0.000 2.426 110 K HA 0.291 4.611 4.320 -0.000 0.000 0.251 110 K C -2.751 173.814 176.600 -0.058 0.000 0.941 110 K CA -2.185 54.070 56.287 -0.053 0.000 0.808 110 K CB 2.051 34.529 32.500 -0.037 0.000 1.265 110 K HN -0.137 nan 8.250 nan 0.000 0.432 111 P HA -0.015 nan 4.420 nan 0.000 0.268 111 P C -0.453 176.805 177.300 -0.070 0.000 1.205 111 P CA -0.316 62.739 63.100 -0.076 0.000 0.771 111 P CB 0.942 32.584 31.700 -0.097 0.000 0.858 112 V N 3.002 122.888 119.914 -0.047 0.000 2.607 112 V HA 0.477 4.596 4.120 -0.000 0.000 0.289 112 V C 0.169 176.207 176.094 -0.093 0.000 1.053 112 V CA -0.594 61.701 62.300 -0.007 0.000 0.996 112 V CB 0.905 32.786 31.823 0.096 0.000 0.995 112 V HN 0.774 nan 8.190 nan 0.000 0.476 113 A N 6.669 129.463 122.820 -0.043 0.000 2.409 113 A HA 0.608 4.928 4.320 -0.000 0.000 0.262 113 A C -0.384 177.265 177.584 0.109 0.000 1.113 113 A CA -0.300 51.692 52.037 -0.075 0.000 0.790 113 A CB -0.106 18.886 19.000 -0.013 0.000 1.046 113 A HN 0.673 nan 8.150 nan 0.000 0.496 114 F N 1.599 121.591 119.950 0.071 0.000 2.406 114 F HA 0.522 5.049 4.527 -0.000 0.000 0.327 114 F C 1.315 177.171 175.800 0.094 0.000 1.153 114 F CA -0.003 58.057 58.000 0.100 0.000 1.218 114 F CB 0.942 40.020 39.000 0.129 0.000 1.215 114 F HN 0.790 nan 8.300 nan 0.000 0.570 115 S N -0.641 115.239 115.700 0.300 0.000 2.800 115 S HA 0.317 4.787 4.470 -0.000 0.000 0.293 115 S C 0.003 174.603 174.600 -0.000 0.000 1.209 115 S CA -0.725 57.568 58.200 0.154 0.000 0.884 115 S CB 1.110 64.432 63.200 0.202 0.000 1.244 115 S HN 0.345 nan 8.310 nan 0.000 0.540 116 D N -0.030 120.246 120.400 -0.207 0.000 2.310 116 D HA 0.088 4.728 4.640 -0.000 0.000 0.212 116 D C 0.696 176.600 176.300 -0.660 0.000 0.965 116 D CA 1.333 55.020 54.000 -0.521 0.000 0.879 116 D CB -0.249 40.067 40.800 -0.807 0.000 0.921 116 D HN 0.583 nan 8.370 nan 0.000 0.510 117 Y N -0.606 119.676 120.300 -0.029 0.000 2.444 117 Y HA 0.361 4.911 4.550 -0.000 0.000 0.249 117 Y C 0.751 176.635 175.900 -0.027 0.000 1.134 117 Y CA -0.184 57.886 58.100 -0.049 0.000 1.261 117 Y CB 0.912 39.357 38.460 -0.025 0.000 1.143 117 Y HN -0.209 nan 8.280 nan 0.000 0.523 118 I N 0.461 121.111 120.570 0.132 0.000 2.468 118 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 118 I C -1.290 174.892 176.117 0.108 0.000 1.039 118 I CA -0.531 60.860 61.300 0.151 0.000 1.074 118 I CB 1.564 39.713 38.000 0.248 0.000 1.228 118 I HN 0.036 nan 8.210 nan 0.000 0.436 119 H N 7.247 126.228 119.070 -0.148 0.000 3.086 119 H HA 0.410 4.966 4.556 -0.000 0.000 0.353 119 H C -2.932 172.317 175.328 -0.130 0.000 1.134 119 H CA -1.034 54.800 56.048 -0.357 0.000 1.248 119 H CB 3.062 32.699 29.762 -0.209 0.000 1.878 119 H HN 0.201 nan 8.280 nan 0.000 0.527 120 P HA 0.111 nan 4.420 nan 0.000 0.274 120 P C -0.543 176.771 177.300 0.024 0.000 1.231 120 P CA -0.283 62.710 63.100 -0.177 0.000 0.790 120 P CB 1.815 33.346 31.700 -0.281 0.000 0.951 121 V N 2.840 122.723 119.914 -0.052 0.000 2.863 121 V HA 0.248 4.368 4.120 -0.000 0.000 0.307 121 V C -0.086 175.812 176.094 -0.327 0.000 1.061 121 V CA -0.418 61.573 62.300 -0.515 0.000 1.024 121 V CB 1.237 32.432 31.823 -1.047 0.000 1.049 121 V HN 0.696 nan 8.190 nan 0.000 0.471 122 C N 5.359 124.406 119.300 -0.421 0.000 2.466 122 C HA 0.526 4.986 4.460 -0.000 0.000 0.379 122 C C -0.094 174.827 174.990 -0.116 0.000 1.251 122 C CA -0.834 57.992 59.018 -0.320 0.000 2.263 122 C CB 0.490 27.805 27.740 -0.708 0.000 2.511 122 C HN 0.650 nan 8.230 nan 0.000 0.573 123 L N 5.203 126.456 121.223 0.049 0.000 2.307 123 L HA 0.510 4.850 4.340 -0.000 0.000 0.282 123 L C -1.682 175.386 176.870 0.331 0.000 1.051 123 L CA -1.904 53.038 54.840 0.170 0.000 0.804 123 L CB 0.728 42.864 42.059 0.129 0.000 1.197 123 L HN 0.505 nan 8.230 nan 0.000 0.431 124 P HA 0.157 nan 4.420 nan 0.000 0.272 124 P C -1.295 176.102 177.300 0.161 0.000 1.223 124 P CA -0.393 62.824 63.100 0.194 0.000 0.784 124 P CB 0.878 32.609 31.700 0.051 0.000 0.923 125 D N -0.125 120.252 120.400 -0.038 0.000 2.385 125 D HA 0.252 4.892 4.640 -0.000 0.000 0.254 125 D C 1.449 177.514 176.300 -0.391 0.000 1.053 125 D CA -0.958 53.031 54.000 -0.020 0.000 0.992 125 D CB 0.930 41.722 40.800 -0.013 0.000 1.145 125 D HN 0.233 nan 8.370 nan 0.000 0.523 126 R N -0.080 120.208 120.500 -0.353 0.000 2.113 126 R HA -0.253 4.087 4.340 -0.000 0.000 0.244 126 R C 1.439 177.442 176.300 -0.495 0.000 1.142 126 R CA 1.908 57.618 56.100 -0.651 0.000 0.953 126 R CB -0.113 30.135 30.300 -0.088 0.000 0.860 126 R HN 0.654 nan 8.270 nan 0.000 0.438 127 E N -0.591 119.434 120.200 -0.292 0.000 2.216 127 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 127 E C -0.074 176.355 176.600 -0.284 0.000 0.988 127 E CA 0.765 57.022 56.400 -0.238 0.000 0.834 127 E CB 0.225 29.834 29.700 -0.152 0.000 0.772 127 E HN 0.272 nan 8.360 nan 0.000 0.479 128 T N 1.399 115.737 114.554 -0.360 0.000 2.784 128 T HA 0.125 4.475 4.350 -0.000 0.000 0.291 128 T C 0.898 175.364 174.700 -0.389 0.000 0.942 128 T CA 0.396 62.234 62.100 -0.438 0.000 1.161 128 T CB 0.527 68.965 68.868 -0.717 0.000 0.885 128 T HN 0.204 nan 8.240 nan 0.000 0.534 129 L N 1.231 122.401 121.223 -0.088 0.000 2.013 129 L HA -0.140 4.200 4.340 -0.000 0.000 0.488 129 L C 0.502 177.333 176.870 -0.065 0.000 0.731 129 L CA 0.413 55.260 54.840 0.011 0.000 2.934 129 L CB -1.005 41.013 42.059 -0.069 0.000 0.872 129 L HN 0.517 nan 8.230 nan 0.000 0.691 130 L N 3.355 124.451 121.223 -0.212 0.000 2.391 130 L HA 0.187 4.527 4.340 -0.000 0.000 0.249 130 L C 0.225 176.888 176.870 -0.345 0.000 1.308 130 L CA 0.435 55.082 54.840 -0.320 0.000 1.209 130 L CB -0.087 41.758 42.059 -0.356 0.000 1.401 130 L HN 0.172 nan 8.230 nan 0.000 0.416 131 Q N 1.619 121.143 119.800 -0.460 0.000 2.356 131 Q HA 0.520 4.860 4.340 -0.000 0.000 0.270 131 Q C -0.249 175.481 176.000 -0.450 0.000 1.058 131 Q CA -0.659 54.798 55.803 -0.575 0.000 0.802 131 Q CB 2.795 30.878 28.738 -1.091 0.000 1.303 131 Q HN 0.475 nan 8.270 nan 0.000 0.444 132 A N 0.689 123.330 122.820 -0.299 0.000 2.540 132 A HA 0.409 4.729 4.320 -0.000 0.000 0.239 132 A C 1.242 178.743 177.584 -0.139 0.000 1.061 132 A CA 1.345 53.267 52.037 -0.191 0.000 0.758 132 A CB -0.418 18.493 19.000 -0.148 0.000 0.991 132 A HN 1.076 nan 8.150 nan 0.000 0.502 133 G N 0.548 109.320 108.800 -0.048 0.000 2.317 133 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.227 133 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.227 133 G C 0.173 175.183 174.900 0.184 0.000 1.042 133 G CA 0.311 45.442 45.100 0.052 0.000 0.623 133 G HN 0.781 nan 8.290 nan 0.000 0.509 134 Y N 2.014 122.280 120.300 -0.058 0.000 2.411 134 Y HA 0.550 5.100 4.550 -0.000 0.000 0.333 134 Y C 1.186 177.068 175.900 -0.030 0.000 1.186 134 Y CA -0.548 57.521 58.100 -0.052 0.000 1.381 134 Y CB 0.581 38.996 38.460 -0.074 0.000 1.273 134 Y HN 0.168 nan 8.280 nan 0.000 0.546 135 K N 1.308 121.766 120.400 0.096 0.000 2.123 135 K HA 0.693 5.013 4.320 -0.000 0.000 0.259 135 K C 0.191 176.776 176.600 -0.025 0.000 0.960 135 K CA -0.655 55.656 56.287 0.040 0.000 0.872 135 K CB 1.683 34.185 32.500 0.003 0.000 1.079 135 K HN 0.843 nan 8.250 nan 0.000 0.440 136 G N 0.846 109.541 108.800 -0.175 0.000 2.788 136 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 136 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 136 G C -1.423 173.059 174.900 -0.697 0.000 1.305 136 G CA -0.650 44.057 45.100 -0.655 0.000 1.005 136 G HN 0.506 nan 8.290 nan 0.000 0.496 137 R N -0.524 119.599 120.500 -0.628 0.000 2.599 137 R HA 0.650 4.990 4.340 -0.000 0.000 0.295 137 R C -1.501 174.619 176.300 -0.300 0.000 0.963 137 R CA -0.429 55.492 56.100 -0.299 0.000 0.883 137 R CB 2.034 32.316 30.300 -0.030 0.000 1.171 137 R HN 0.322 nan 8.270 nan 0.000 0.450 138 V N 2.905 122.740 119.914 -0.132 0.000 2.680 138 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 138 V C -0.352 175.744 176.094 0.003 0.000 1.052 138 V CA -0.671 61.640 62.300 0.019 0.000 0.908 138 V CB 2.013 33.942 31.823 0.177 0.000 1.001 138 V HN 1.015 nan 8.190 nan 0.000 0.431 139 T N 0.234 114.789 114.554 0.001 0.000 2.903 139 T HA 0.955 5.305 4.350 -0.000 0.000 0.299 139 T C -0.236 174.378 174.700 -0.142 0.000 1.093 139 T CA -0.355 61.680 62.100 -0.108 0.000 1.002 139 T CB 2.128 70.895 68.868 -0.169 0.000 1.127 139 T HN 1.464 nan 8.240 nan 0.000 0.488 140 G N -0.175 108.455 108.800 -0.282 0.000 2.338 140 G HA2 0.418 4.378 3.960 -0.000 0.000 0.295 140 G HA3 0.418 4.378 3.960 -0.000 0.000 0.295 140 G C -1.202 173.520 174.900 -0.298 0.000 1.461 140 G CA -0.862 44.080 45.100 -0.265 0.000 0.817 140 G HN 0.676 nan 8.290 nan 0.000 0.556 141 W N 1.107 122.427 121.300 0.032 0.000 3.102 141 W HA 0.370 5.030 4.660 -0.000 0.000 0.401 141 W C 1.100 177.635 176.519 0.026 0.000 1.070 141 W CA -0.161 57.194 57.345 0.016 0.000 1.921 141 W CB 0.794 30.265 29.460 0.019 0.000 1.118 141 W HN 0.812 nan 8.180 nan 0.000 0.647 142 G N 1.517 110.438 108.800 0.203 0.000 2.611 142 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.273 142 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.273 142 G C 0.362 175.322 174.900 0.099 0.000 1.305 142 G CA -0.486 44.701 45.100 0.145 0.000 1.010 142 G HN -0.087 nan 8.290 nan 0.000 0.509 143 N N -0.615 118.128 118.700 0.071 0.000 2.395 143 N HA 0.011 4.751 4.740 -0.000 0.000 0.246 143 N C 1.235 176.759 175.510 0.023 0.000 1.246 143 N CA -0.110 52.961 53.050 0.036 0.000 0.879 143 N CB 1.258 39.754 38.487 0.016 0.000 1.098 143 N HN 0.315 nan 8.380 nan 0.000 0.444 144 L N 0.250 121.474 121.223 0.002 0.000 2.509 144 L HA 0.110 4.450 4.340 -0.000 0.000 0.222 144 L C 0.352 177.206 176.870 -0.026 0.000 1.123 144 L CA 0.845 55.681 54.840 -0.006 0.000 0.856 144 L CB -0.063 41.989 42.059 -0.012 0.000 0.985 144 L HN 0.378 nan 8.230 nan 0.000 0.456 145 K N -0.410 119.957 120.400 -0.054 0.000 2.533 145 K HA 0.286 4.606 4.320 -0.000 0.000 0.272 145 K C -0.881 175.662 176.600 -0.095 0.000 0.985 145 K CA -0.827 55.404 56.287 -0.093 0.000 0.876 145 K CB 2.092 34.476 32.500 -0.192 0.000 1.452 145 K HN -0.171 nan 8.250 nan 0.000 0.439 146 E N 1.045 121.196 120.200 -0.081 0.000 2.413 146 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 146 E C -0.835 175.700 176.600 -0.109 0.000 1.015 146 E CA 0.045 56.433 56.400 -0.020 0.000 0.916 146 E CB 0.693 30.451 29.700 0.097 0.000 0.947 146 E HN 0.354 nan 8.360 nan 0.000 0.440 147 T N 5.045 119.602 114.554 0.005 0.000 2.851 147 T HA 0.029 4.379 4.350 -0.000 0.000 0.298 147 T C -0.050 174.779 174.700 0.215 0.000 0.977 147 T CA -0.355 61.761 62.100 0.027 0.000 1.126 147 T CB 0.306 69.211 68.868 0.062 0.000 0.916 147 T HN 0.547 nan 8.240 nan 0.000 0.529 148 W N 2.389 123.703 121.300 0.023 0.000 2.640 148 W HA 0.252 4.912 4.660 -0.000 0.000 0.271 148 W C 1.125 177.654 176.519 0.017 0.000 1.218 148 W CA -0.061 57.295 57.345 0.019 0.000 1.382 148 W CB -0.032 29.438 29.460 0.017 0.000 1.067 148 W HN 0.580 nan 8.180 nan 0.000 0.590 149 K N -1.483 118.847 120.400 -0.117 0.000 2.575 149 K HA 0.331 4.651 4.320 -0.000 0.000 0.160 149 K C -0.012 176.523 176.600 -0.109 0.000 1.410 149 K CA 0.440 56.635 56.287 -0.154 0.000 1.112 149 K CB 0.517 32.959 32.500 -0.098 0.000 1.247 149 K HN -0.014 nan 8.250 nan 0.000 0.510 150 G N 2.169 110.920 108.800 -0.083 0.000 3.341 150 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.374 150 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.374 150 G C -0.867 174.024 174.900 -0.014 0.000 0.885 150 G CA -0.480 44.590 45.100 -0.049 0.000 0.740 150 G HN 0.082 nan 8.290 nan 0.000 0.390 151 Q N 3.095 122.897 119.800 0.004 0.000 2.282 151 Q HA 0.502 4.842 4.340 -0.000 0.000 0.260 151 Q C -1.845 174.180 176.000 0.042 0.000 0.964 151 Q CA -1.679 54.144 55.803 0.033 0.000 0.880 151 Q CB 2.657 31.416 28.738 0.034 0.000 1.286 151 Q HN 0.569 nan 8.270 nan 0.000 0.445 152 P HA 0.036 nan 4.420 nan 0.000 0.277 152 P C 0.179 177.526 177.300 0.079 0.000 1.240 152 P CA -0.137 63.002 63.100 0.066 0.000 0.798 152 P CB 1.610 33.353 31.700 0.072 0.000 0.979 153 S N 1.074 116.805 115.700 0.051 0.000 2.395 153 S HA 0.034 4.504 4.470 -0.000 0.000 0.225 153 S C 0.900 175.530 174.600 0.050 0.000 1.027 153 S CA 0.927 59.154 58.200 0.044 0.000 0.965 153 S CB -0.453 62.765 63.200 0.029 0.000 0.812 153 S HN 0.466 nan 8.310 nan 0.000 0.482 154 V N -1.053 118.875 119.914 0.024 0.000 3.160 154 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 154 V C -0.360 175.683 176.094 -0.085 0.000 1.181 154 V CA -1.528 60.722 62.300 -0.083 0.000 1.047 154 V CB 1.090 32.691 31.823 -0.369 0.000 1.068 154 V HN 0.207 nan 8.190 nan 0.000 0.441 155 L N 2.540 123.605 121.223 -0.263 0.000 2.578 155 L HA 0.240 4.580 4.340 -0.000 0.000 0.279 155 L C 0.235 176.894 176.870 -0.352 0.000 1.227 155 L CA 1.243 55.711 54.840 -0.620 0.000 0.900 155 L CB -0.106 41.532 42.059 -0.702 0.000 1.144 155 L HN 0.836 nan 8.230 nan 0.000 0.496 156 Q N 3.799 123.407 119.800 -0.320 0.000 2.257 156 Q HA 0.616 4.956 4.340 -0.000 0.000 0.262 156 Q C -1.085 174.821 176.000 -0.157 0.000 0.997 156 Q CA -0.569 55.135 55.803 -0.164 0.000 0.873 156 Q CB 2.351 31.034 28.738 -0.092 0.000 1.312 156 Q HN 0.572 nan 8.270 nan 0.000 0.450 157 V N 0.972 120.833 119.914 -0.089 0.000 2.841 157 V HA 0.764 4.884 4.120 -0.000 0.000 0.310 157 V C -1.562 174.521 176.094 -0.019 0.000 1.090 157 V CA -0.653 61.606 62.300 -0.068 0.000 0.930 157 V CB 2.337 34.113 31.823 -0.079 0.000 1.014 157 V HN 0.532 nan 8.190 nan 0.000 0.425 158 V N 5.833 125.746 119.914 -0.002 0.000 2.932 158 V HA 0.660 4.780 4.120 -0.000 0.000 0.307 158 V C -1.294 174.815 176.094 0.024 0.000 1.147 158 V CA -0.679 61.643 62.300 0.036 0.000 0.951 158 V CB 2.695 34.561 31.823 0.071 0.000 1.031 158 V HN 0.995 nan 8.190 nan 0.000 0.426 159 N N 5.570 124.301 118.700 0.052 0.000 2.430 159 N HA 0.746 5.486 4.740 -0.000 0.000 0.292 159 N C -1.221 174.319 175.510 0.049 0.000 1.051 159 N CA -0.205 52.856 53.050 0.019 0.000 0.917 159 N CB 1.950 40.465 38.487 0.047 0.000 1.164 159 N HN 0.588 nan 8.380 nan 0.000 0.484 160 L N 2.254 123.457 121.223 -0.034 0.000 2.422 160 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 160 L C -2.471 174.358 176.870 -0.069 0.000 0.984 160 L CA -1.873 52.911 54.840 -0.093 0.000 0.819 160 L CB 3.227 45.312 42.059 0.044 0.000 1.330 160 L HN 0.266 nan 8.230 nan 0.000 0.410 161 P HA 0.285 nan 4.420 nan 0.000 0.284 161 P C -0.517 176.761 177.300 -0.036 0.000 1.253 161 P CA -0.312 62.729 63.100 -0.099 0.000 0.800 161 P CB 1.286 32.879 31.700 -0.179 0.000 0.961 162 I N 2.243 122.817 120.570 0.006 0.000 2.648 162 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 162 I C 0.604 176.645 176.117 -0.126 0.000 1.153 162 I CA -0.082 61.170 61.300 -0.080 0.000 1.426 162 I CB 0.590 38.487 38.000 -0.172 0.000 1.381 162 I HN 0.056 nan 8.210 nan 0.000 0.571 163 V N 5.673 125.481 119.914 -0.177 0.000 2.547 163 V HA 0.191 4.311 4.120 -0.000 0.000 0.299 163 V C -0.084 175.881 176.094 -0.215 0.000 1.040 163 V CA -0.866 61.282 62.300 -0.253 0.000 0.913 163 V CB 1.761 33.286 31.823 -0.496 0.000 0.992 163 V HN 0.646 nan 8.190 nan 0.000 0.449 164 E N 2.095 122.185 120.200 -0.184 0.000 2.452 164 E HA 0.068 4.418 4.350 -0.000 0.000 0.261 164 E C 1.088 177.621 176.600 -0.111 0.000 0.987 164 E CA 0.178 56.502 56.400 -0.127 0.000 0.926 164 E CB 0.346 29.988 29.700 -0.096 0.000 0.934 164 E HN 0.485 nan 8.360 nan 0.000 0.452 165 R N 3.884 124.350 120.500 -0.057 0.000 2.103 165 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 165 R C -0.840 175.464 176.300 0.005 0.000 1.142 165 R CA 1.571 57.667 56.100 -0.007 0.000 0.960 165 R CB -0.774 29.542 30.300 0.026 0.000 0.858 165 R HN 0.462 nan 8.270 nan 0.000 0.439 166 P HA -0.118 nan 4.420 nan 0.000 0.217 166 P C 1.141 178.446 177.300 0.009 0.000 1.150 166 P CA 1.035 64.141 63.100 0.010 0.000 0.832 166 P CB 0.113 31.814 31.700 0.002 0.000 0.787 167 V N -0.803 119.086 119.914 -0.042 0.000 2.358 167 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 167 V C 2.500 178.553 176.094 -0.068 0.000 1.047 167 V CA 1.859 64.118 62.300 -0.069 0.000 1.035 167 V CB -1.490 30.223 31.823 -0.183 0.000 0.658 167 V HN 0.202 nan 8.190 nan 0.000 0.452 168 c N -0.100 118.429 118.600 -0.117 0.000 2.413 168 c HA -0.199 4.370 4.570 -0.000 0.000 0.276 168 c C 2.800 177.049 174.090 0.264 0.000 1.236 168 c CA 1.573 57.912 56.329 0.016 0.000 1.735 168 c CB -0.936 41.572 42.510 -0.004 0.000 2.031 168 c HN 0.600 nan 8.230 nan 0.000 0.474 169 K N 0.736 121.245 120.400 0.181 0.000 2.026 169 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 169 K C 1.353 178.047 176.600 0.157 0.000 1.048 169 K CA 1.927 58.320 56.287 0.176 0.000 0.929 169 K CB -0.261 32.307 32.500 0.114 0.000 0.713 169 K HN 0.391 nan 8.250 nan 0.000 0.439 170 D N 0.105 120.582 120.400 0.129 0.000 2.312 170 D HA -0.092 4.548 4.640 -0.000 0.000 0.211 170 D C 1.795 178.192 176.300 0.160 0.000 0.964 170 D CA 1.129 55.202 54.000 0.121 0.000 0.877 170 D CB 0.061 40.917 40.800 0.093 0.000 0.924 170 D HN 0.334 nan 8.370 nan 0.000 0.515 171 S N -1.378 114.460 115.700 0.231 0.000 2.522 171 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 171 S C 1.010 175.761 174.600 0.252 0.000 0.986 171 S CA 0.255 58.627 58.200 0.286 0.000 0.929 171 S CB 0.243 63.733 63.200 0.482 0.000 0.769 171 S HN 0.112 nan 8.310 nan 0.000 0.529 172 T N -0.253 114.440 114.554 0.233 0.000 2.883 172 T HA 0.494 4.844 4.350 -0.000 0.000 0.301 172 T C -0.022 174.748 174.700 0.116 0.000 1.158 172 T CA -0.858 61.356 62.100 0.191 0.000 1.007 172 T CB 1.669 70.691 68.868 0.257 0.000 1.186 172 T HN 0.126 nan 8.240 nan 0.000 0.499 173 R N 1.207 121.749 120.500 0.069 0.000 2.280 173 R HA 0.244 4.584 4.340 -0.000 0.000 0.195 173 R C 0.148 176.432 176.300 -0.026 0.000 0.935 173 R CA -0.053 56.060 56.100 0.022 0.000 1.033 173 R CB -0.005 30.300 30.300 0.008 0.000 0.964 173 R HN 0.421 nan 8.270 nan 0.000 0.489 174 I N 1.524 122.062 120.570 -0.053 0.000 2.634 174 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 174 I C 0.834 176.870 176.117 -0.136 0.000 1.124 174 I CA -0.115 61.070 61.300 -0.191 0.000 1.417 174 I CB 0.438 38.164 38.000 -0.458 0.000 1.396 174 I HN -0.102 nan 8.210 nan 0.000 0.571 175 R N 7.025 127.427 120.500 -0.162 0.000 2.370 175 R HA 0.296 4.636 4.340 -0.000 0.000 0.309 175 R C -0.335 175.931 176.300 -0.057 0.000 1.059 175 R CA -0.348 55.699 56.100 -0.088 0.000 0.981 175 R CB 0.244 30.487 30.300 -0.095 0.000 0.972 175 R HN 0.658 nan 8.270 nan 0.000 0.437 176 I N 1.493 122.086 120.570 0.039 0.000 2.676 176 I HA 0.534 4.704 4.170 -0.000 0.000 0.309 176 I C -0.222 175.961 176.117 0.111 0.000 0.990 176 I CA -0.390 60.986 61.300 0.127 0.000 1.168 176 I CB 1.646 39.789 38.000 0.239 0.000 1.343 176 I HN 0.747 nan 8.210 nan 0.000 0.482 177 T N -0.160 114.480 114.554 0.144 0.000 2.864 177 T HA 0.364 4.714 4.350 -0.000 0.000 0.289 177 T C 0.325 175.099 174.700 0.124 0.000 1.082 177 T CA -0.539 61.619 62.100 0.098 0.000 1.009 177 T CB 1.772 70.675 68.868 0.057 0.000 1.234 177 T HN 0.563 nan 8.240 nan 0.000 0.526 178 D N 0.528 120.972 120.400 0.074 0.000 2.371 178 D HA 0.007 4.647 4.640 -0.000 0.000 0.221 178 D C 0.900 177.230 176.300 0.050 0.000 0.986 178 D CA 0.468 54.505 54.000 0.061 0.000 0.899 178 D CB -0.098 40.704 40.800 0.003 0.000 0.902 178 D HN 0.443 nan 8.370 nan 0.000 0.530 179 N N 0.031 118.776 118.700 0.076 0.000 2.314 179 N HA 0.087 4.827 4.740 -0.000 0.000 0.200 179 N C 0.219 175.869 175.510 0.232 0.000 1.135 179 N CA 0.237 53.345 53.050 0.097 0.000 0.835 179 N CB 0.556 39.063 38.487 0.033 0.000 0.989 179 N HN 0.282 nan 8.380 nan 0.000 0.478 180 M N 0.015 119.787 119.600 0.287 0.000 2.593 180 M HA 0.481 4.961 4.480 -0.000 0.000 0.290 180 M C -1.179 175.343 176.300 0.371 0.000 1.244 180 M CA -1.051 54.433 55.300 0.308 0.000 0.857 180 M CB 2.539 35.371 32.600 0.387 0.000 1.738 180 M HN -0.067 nan 8.290 nan 0.000 0.461 181 F N -0.202 119.833 119.950 0.141 0.000 2.643 181 F HA 0.908 5.434 4.527 -0.000 0.000 0.314 181 F C -0.952 174.712 175.800 -0.227 0.000 1.096 181 F CA -1.440 56.538 58.000 -0.037 0.000 0.953 181 F CB 0.873 39.783 39.000 -0.149 0.000 1.345 181 F HN 0.840 nan 8.300 nan 0.000 0.468 182 c N 1.619 120.094 118.600 -0.209 0.000 2.667 182 c HA 1.029 5.599 4.570 -0.000 0.000 0.323 182 c C -0.555 173.412 174.090 -0.204 0.000 1.214 182 c CA -0.088 55.891 56.329 -0.585 0.000 1.721 182 c CB 0.778 42.483 42.510 -1.342 0.000 2.275 182 c HN 1.568 nan 8.230 nan 0.000 0.491 183 A N 1.424 124.190 122.820 -0.090 0.000 2.520 183 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 183 A C -1.517 176.159 177.584 0.152 0.000 1.051 183 A CA -0.454 51.596 52.037 0.021 0.000 0.690 183 A CB 0.623 19.640 19.000 0.029 0.000 1.281 183 A HN 0.902 nan 8.150 nan 0.000 0.402 184 Y N 1.134 121.548 120.300 0.191 0.000 2.326 184 Y HA 0.249 4.799 4.550 -0.000 0.000 0.333 184 Y C 1.511 177.540 175.900 0.214 0.000 1.240 184 Y CA 0.348 58.551 58.100 0.172 0.000 1.365 184 Y CB 1.062 39.578 38.460 0.094 0.000 1.289 184 Y HN 0.740 nan 8.280 nan 0.000 0.548 185 K N 1.375 122.007 120.400 0.388 0.000 2.459 185 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 185 K C -0.073 176.642 176.600 0.192 0.000 1.030 185 K CA 0.136 56.612 56.287 0.316 0.000 1.026 185 K CB -0.001 32.654 32.500 0.259 0.000 0.809 185 K HN 0.598 nan 8.250 nan 0.000 0.504 186 K N 0.984 121.196 120.400 -0.314 0.000 2.856 186 K HA -0.264 4.056 4.320 -0.000 0.000 0.577 186 K C -0.285 176.088 176.600 -0.379 0.000 2.528 186 K CA 1.114 57.081 56.287 -0.533 0.000 1.958 186 K CB -0.123 31.675 32.500 -1.169 0.000 2.266 186 K HN 0.221 nan 8.250 nan 0.000 0.558 187 R N -0.415 119.978 120.500 -0.177 0.000 2.950 187 R HA 0.795 5.135 4.340 -0.000 0.000 0.253 187 R C -0.290 176.129 176.300 0.199 0.000 1.168 187 R CA -0.713 55.428 56.100 0.069 0.000 1.014 187 R CB 2.170 32.491 30.300 0.035 0.000 1.228 187 R HN 0.854 nan 8.270 nan 0.000 0.487 188 G N 0.790 109.705 108.800 0.192 0.000 2.351 188 G HA2 0.271 4.231 3.960 -0.000 0.000 0.472 188 G HA3 0.271 4.231 3.960 -0.000 0.000 0.472 188 G C -2.067 172.932 174.900 0.165 0.000 1.570 188 G CA -0.665 44.545 45.100 0.183 0.000 0.921 188 G HN 0.551 nan 8.290 nan 0.000 0.674 189 D N -0.542 119.937 120.400 0.132 0.000 2.742 189 D HA 0.735 5.375 4.640 -0.000 0.000 0.262 189 D C 0.312 176.686 176.300 0.124 0.000 1.240 189 D CA 0.648 54.726 54.000 0.131 0.000 0.752 189 D CB 1.667 42.520 40.800 0.089 0.000 1.290 189 D HN 1.144 nan 8.370 nan 0.000 0.420 190 A N 0.165 123.068 122.820 0.139 0.000 2.240 190 A HA 0.785 5.105 4.320 -0.000 0.000 0.292 190 A C -0.038 177.590 177.584 0.072 0.000 1.121 190 A CA -0.141 51.965 52.037 0.114 0.000 0.851 190 A CB 0.767 19.841 19.000 0.124 0.000 1.167 190 A HN 0.693 nan 8.150 nan 0.000 0.503 191 c N -1.880 116.762 118.600 0.070 0.000 3.314 191 c HA 0.568 5.138 4.570 -0.000 0.000 0.344 191 c C -0.890 173.249 174.090 0.083 0.000 1.461 191 c CA -0.570 55.798 56.329 0.066 0.000 1.249 191 c CB 0.665 43.208 42.510 0.055 0.000 1.632 191 c HN 0.990 nan 8.230 nan 0.000 0.452 192 E N 0.489 120.739 120.200 0.082 0.000 2.452 192 E HA 0.403 4.753 4.350 -0.000 0.000 0.261 192 E C 0.975 177.638 176.600 0.104 0.000 0.987 192 E CA 2.065 58.525 56.400 0.100 0.000 0.926 192 E CB 0.140 29.890 29.700 0.083 0.000 0.934 192 E HN 1.323 nan 8.360 nan 0.000 0.452 193 G N 3.164 112.040 108.800 0.127 0.000 2.254 193 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 193 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 193 G C 0.751 175.742 174.900 0.152 0.000 1.003 193 G CA 0.188 45.366 45.100 0.130 0.000 0.622 193 G HN 0.569 nan 8.290 nan 0.000 0.507 194 D N 1.171 121.654 120.400 0.139 0.000 2.348 194 D HA 0.205 4.845 4.640 -0.000 0.000 0.211 194 D C 1.390 177.774 176.300 0.139 0.000 0.998 194 D CA 0.709 54.791 54.000 0.137 0.000 0.873 194 D CB 0.116 40.985 40.800 0.114 0.000 0.925 194 D HN 0.368 nan 8.370 nan 0.000 0.524 195 S N -0.545 115.242 115.700 0.144 0.000 2.561 195 S HA 0.250 4.720 4.470 -0.000 0.000 0.294 195 S C 1.603 176.246 174.600 0.072 0.000 1.294 195 S CA 0.923 59.200 58.200 0.127 0.000 1.055 195 S CB 0.872 64.158 63.200 0.144 0.000 0.819 195 S HN 0.489 nan 8.310 nan 0.000 0.503 196 G N 1.990 110.833 108.800 0.071 0.000 2.284 196 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.247 196 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.247 196 G C 0.442 175.432 174.900 0.151 0.000 1.012 196 G CA 0.024 45.175 45.100 0.086 0.000 0.618 196 G HN 1.165 nan 8.290 nan 0.000 0.521 197 G N 1.361 110.261 108.800 0.166 0.000 2.594 197 G HA2 0.548 4.508 3.960 -0.000 0.000 0.243 197 G HA3 0.548 4.508 3.960 -0.000 0.000 0.243 197 G C -1.852 173.183 174.900 0.226 0.000 1.229 197 G CA -0.033 45.178 45.100 0.184 0.000 0.843 197 G HN 0.412 nan 8.290 nan 0.000 0.578 198 P HA 0.294 nan 4.420 nan 0.000 0.286 198 P C -1.364 176.104 177.300 0.280 0.000 1.261 198 P CA -0.599 62.651 63.100 0.251 0.000 0.821 198 P CB 1.533 33.352 31.700 0.198 0.000 1.013 199 F N 4.723 124.766 119.950 0.155 0.000 2.332 199 F HA 0.380 4.907 4.527 -0.000 0.000 0.368 199 F C -0.482 175.386 175.800 0.113 0.000 1.110 199 F CA -0.604 57.446 58.000 0.083 0.000 1.087 199 F CB 0.630 39.600 39.000 -0.050 0.000 1.235 199 F HN 0.158 nan 8.300 nan 0.000 0.470 200 V N 4.357 124.255 119.914 -0.028 0.000 2.881 200 V HA 0.714 4.834 4.120 -0.000 0.000 0.316 200 V C -0.655 175.509 176.094 0.117 0.000 1.070 200 V CA -0.944 61.431 62.300 0.125 0.000 0.976 200 V CB 2.073 34.011 31.823 0.192 0.000 1.038 200 V HN 0.804 nan 8.190 nan 0.000 0.446 201 M N 2.566 122.285 119.600 0.198 0.000 2.446 201 M HA 0.516 4.996 4.480 -0.000 0.000 0.294 201 M C -0.899 175.321 176.300 -0.132 0.000 1.158 201 M CA -0.536 54.788 55.300 0.040 0.000 0.899 201 M CB 2.727 35.343 32.600 0.027 0.000 1.687 201 M HN 0.802 nan 8.290 nan 0.000 0.455 202 K N 1.385 121.443 120.400 -0.570 0.000 2.253 202 K HA 0.363 4.683 4.320 -0.000 0.000 0.277 202 K C 0.187 176.525 176.600 -0.437 0.000 1.053 202 K CA -0.127 55.594 56.287 -0.942 0.000 0.892 202 K CB 1.461 32.988 32.500 -1.622 0.000 1.102 202 K HN 0.751 nan 8.250 nan 0.000 0.469 203 S N 3.799 119.363 115.700 -0.227 0.000 2.211 203 S HA -0.145 4.325 4.470 -0.000 0.000 0.158 203 S C 0.755 175.261 174.600 -0.157 0.000 1.361 203 S CA 1.128 59.247 58.200 -0.135 0.000 2.285 203 S CB -0.425 62.771 63.200 -0.006 0.000 0.432 203 S HN 1.015 nan 8.310 nan 0.000 0.351 204 N N 0.748 119.441 118.700 -0.013 0.000 2.139 204 N HA -0.363 4.377 4.740 -0.000 0.000 0.233 204 N C -0.088 175.418 175.510 -0.007 0.000 1.321 204 N CA 1.077 54.131 53.050 0.007 0.000 0.801 204 N CB -1.547 36.969 38.487 0.048 0.000 1.254 204 N HN 0.633 nan 8.380 nan 0.000 0.625 205 N N -1.122 117.548 118.700 -0.051 0.000 2.714 205 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 205 N C -0.878 174.568 175.510 -0.108 0.000 1.117 205 N CA 1.345 54.337 53.050 -0.097 0.000 0.719 205 N CB -0.541 37.915 38.487 -0.052 0.000 1.081 205 N HN 0.570 nan 8.380 nan 0.000 0.557 206 R N -1.025 119.423 120.500 -0.087 0.000 2.668 206 R HA 0.438 4.778 4.340 -0.000 0.000 0.279 206 R C -0.568 175.582 176.300 -0.250 0.000 0.976 206 R CA -0.594 55.434 56.100 -0.119 0.000 0.978 206 R CB 0.766 30.961 30.300 -0.175 0.000 1.133 206 R HN 0.107 nan 8.270 nan 0.000 0.484 207 W N 1.657 122.811 121.300 -0.244 0.000 2.351 207 W HA 0.293 4.953 4.660 -0.000 0.000 0.311 207 W C -0.547 175.632 176.519 -0.566 0.000 1.168 207 W CA 0.012 57.185 57.345 -0.287 0.000 1.200 207 W CB 0.577 29.846 29.460 -0.318 0.000 1.221 207 W HN 0.397 nan 8.180 nan 0.000 0.519 208 Y N 1.418 121.698 120.300 -0.033 0.000 2.393 208 Y HA 0.223 4.773 4.550 -0.000 0.000 0.341 208 Y C 0.209 176.087 175.900 -0.037 0.000 0.988 208 Y CA -1.284 56.776 58.100 -0.067 0.000 1.078 208 Y CB 1.783 40.213 38.460 -0.049 0.000 1.203 208 Y HN 0.305 nan 8.280 nan 0.000 0.453 209 Q N 3.519 123.363 119.800 0.074 0.000 2.337 209 Q HA 0.204 4.544 4.340 -0.000 0.000 0.255 209 Q C -0.055 176.074 176.000 0.215 0.000 0.997 209 Q CA -0.397 55.471 55.803 0.109 0.000 0.925 209 Q CB 0.639 29.405 28.738 0.046 0.000 1.212 209 Q HN 0.764 nan 8.270 nan 0.000 0.436 210 M N 2.067 121.834 119.600 0.279 0.000 2.486 210 M HA 0.297 4.777 4.480 -0.000 0.000 0.264 210 M C 0.712 177.222 176.300 0.351 0.000 1.125 210 M CA 0.516 55.957 55.300 0.235 0.000 1.144 210 M CB 0.172 32.844 32.600 0.120 0.000 1.353 210 M HN 0.575 nan 8.290 nan 0.000 0.466 211 G N 0.301 109.380 108.800 0.464 0.000 2.725 211 G HA2 0.749 4.709 3.960 -0.000 0.000 0.288 211 G HA3 0.749 4.709 3.960 -0.000 0.000 0.288 211 G C -1.479 173.634 174.900 0.354 0.000 1.399 211 G CA -0.598 44.748 45.100 0.410 0.000 0.859 211 G HN 0.127 nan 8.290 nan 0.000 0.479 212 I N 0.568 121.313 120.570 0.291 0.000 2.466 212 I HA 0.262 4.431 4.170 -0.000 0.000 0.289 212 I C 0.001 176.265 176.117 0.246 0.000 1.026 212 I CA -1.040 60.422 61.300 0.270 0.000 1.078 212 I CB 2.321 40.441 38.000 0.199 0.000 1.249 212 I HN 0.136 nan 8.210 nan 0.000 0.429 213 V N 4.919 124.984 119.914 0.252 0.000 2.557 213 V HA -0.055 4.065 4.120 -0.000 0.000 0.301 213 V C 0.909 177.012 176.094 0.014 0.000 1.026 213 V CA 0.904 63.211 62.300 0.011 0.000 1.137 213 V CB 0.927 32.807 31.823 0.095 0.000 0.917 213 V HN 0.987 nan 8.190 nan 0.000 0.484 214 S N 4.898 120.532 115.700 -0.110 0.000 3.148 214 S HA 0.320 4.790 4.470 -0.000 0.000 0.246 214 S C -0.069 174.697 174.600 0.278 0.000 1.041 214 S CA 0.014 58.322 58.200 0.181 0.000 0.813 214 S CB 0.509 63.836 63.200 0.210 0.000 0.813 214 S HN 0.880 nan 8.310 nan 0.000 0.546 215 W N -0.211 121.057 121.300 -0.054 0.000 2.959 215 W HA 0.641 5.301 4.660 -0.000 0.000 0.358 215 W C -0.443 176.087 176.519 0.019 0.000 1.228 215 W CA -0.516 56.799 57.345 -0.050 0.000 1.183 215 W CB 0.296 29.697 29.460 -0.097 0.000 1.467 215 W HN 0.460 nan 8.180 nan 0.000 0.578 216 G N 0.136 109.134 108.800 0.331 0.000 2.488 216 G HA2 0.512 4.471 3.960 -0.000 0.000 0.301 216 G HA3 0.512 4.471 3.960 -0.000 0.000 0.301 216 G C -2.080 173.005 174.900 0.308 0.000 1.339 216 G CA -0.793 44.435 45.100 0.214 0.000 0.803 216 G HN 0.526 nan 8.290 nan 0.000 0.482 220 c N 0.605 119.253 118.600 0.081 0.000 3.327 220 c HA 0.796 5.366 4.570 -0.000 0.000 0.192 220 c C 0.113 174.236 174.090 0.055 0.000 1.603 220 c CA -0.581 55.786 56.329 0.062 0.000 1.222 220 c CB -1.262 41.280 42.510 0.054 0.000 1.981 220 c HN 0.638 nan 8.230 nan 0.000 0.563 221 R N 0.378 120.884 120.500 0.009 0.000 3.329 221 R HA 0.151 4.491 4.340 -0.000 0.000 0.251 221 R C -2.058 174.215 176.300 -0.045 0.000 1.023 221 R CA -0.709 55.394 56.100 0.006 0.000 1.009 221 R CB 0.750 31.063 30.300 0.021 0.000 1.250 221 R HN 0.222 nan 8.270 nan 0.000 0.518 222 D N 0.710 121.095 120.400 -0.024 0.000 2.488 222 D HA 0.196 4.836 4.640 -0.000 0.000 0.238 222 D C 1.406 177.661 176.300 -0.076 0.000 1.138 222 D CA 2.169 56.144 54.000 -0.042 0.000 0.873 222 D CB 0.915 41.714 40.800 -0.003 0.000 1.183 222 D HN 0.771 nan 8.370 nan 0.000 0.458 223 G N 1.464 110.179 108.800 -0.143 0.000 2.184 223 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 223 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 223 G C 0.332 175.093 174.900 -0.231 0.000 0.975 223 G CA 0.276 45.306 45.100 -0.118 0.000 0.642 223 G HN 0.420 nan 8.290 nan 0.000 0.536 224 K N -0.620 119.541 120.400 -0.397 0.000 2.281 224 K HA 0.789 5.109 4.320 -0.000 0.000 0.242 224 K C -0.850 175.336 176.600 -0.689 0.000 0.971 224 K CA -0.701 55.413 56.287 -0.288 0.000 0.834 224 K CB 1.653 34.116 32.500 -0.061 0.000 1.181 224 K HN 0.205 nan 8.250 nan 0.000 0.435 225 Y N -1.477 118.847 120.300 0.039 0.000 2.553 225 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 225 Y C 0.756 176.551 175.900 -0.176 0.000 1.019 225 Y CA -1.135 56.910 58.100 -0.092 0.000 1.032 225 Y CB 1.988 40.307 38.460 -0.234 0.000 1.284 225 Y HN 0.695 nan 8.280 nan 0.000 0.466 226 G N 0.989 109.758 108.800 -0.050 0.000 2.444 226 G HA2 0.472 4.432 3.960 -0.000 0.000 0.268 226 G HA3 0.472 4.432 3.960 -0.000 0.000 0.268 226 G C -1.496 173.058 174.900 -0.577 0.000 1.203 226 G CA -0.140 44.837 45.100 -0.205 0.000 0.835 226 G HN 0.326 nan 8.290 nan 0.000 0.543 227 F N 0.150 119.578 119.950 -0.871 0.000 2.480 227 F HA 0.576 5.103 4.527 -0.000 0.000 0.329 227 F C -0.497 174.628 175.800 -1.125 0.000 1.091 227 F CA -0.420 56.981 58.000 -0.998 0.000 0.972 227 F CB 2.173 40.151 39.000 -1.703 0.000 1.150 227 F HN 0.324 nan 8.300 nan 0.000 0.467 228 Y N -0.129 119.814 120.300 -0.595 0.000 2.512 228 Y HA 0.424 4.974 4.550 -0.000 0.000 0.348 228 Y C 0.117 175.761 175.900 -0.426 0.000 0.990 228 Y CA -1.408 56.330 58.100 -0.603 0.000 1.033 228 Y CB 1.693 39.430 38.460 -1.205 0.000 1.259 228 Y HN 0.399 nan 8.280 nan 0.000 0.461 229 T N 2.493 117.046 114.554 -0.002 0.000 2.870 229 T HA -0.017 4.333 4.350 -0.000 0.000 0.300 229 T C -0.302 174.530 174.700 0.219 0.000 0.989 229 T CA -0.114 62.064 62.100 0.131 0.000 1.139 229 T CB -0.111 68.855 68.868 0.162 0.000 0.920 229 T HN 0.458 nan 8.240 nan 0.000 0.537 230 H N 4.198 123.398 119.070 0.216 0.000 3.004 230 H HA 0.185 4.741 4.556 -0.000 0.000 0.267 230 H C 0.952 176.442 175.328 0.269 0.000 1.165 230 H CA -0.499 55.764 56.048 0.359 0.000 1.450 230 H CB 0.158 30.111 29.762 0.318 0.000 1.488 230 H HN 0.379 nan 8.280 nan 0.000 0.478 231 V N 6.114 126.295 119.914 0.446 0.000 2.295 231 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 231 V C 2.205 178.529 176.094 0.382 0.000 1.049 231 V CA 1.824 64.342 62.300 0.363 0.000 1.024 231 V CB -0.884 31.121 31.823 0.303 0.000 0.648 231 V HN 0.600 nan 8.190 nan 0.000 0.447 232 F N 1.306 121.475 119.950 0.366 0.000 2.171 232 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 232 F C 2.558 178.484 175.800 0.211 0.000 1.090 232 F CA 1.577 59.740 58.000 0.272 0.000 1.293 232 F CB -0.341 38.811 39.000 0.253 0.000 1.013 232 F HN -0.018 nan 8.300 nan 0.000 0.486 233 R N 0.043 120.584 120.500 0.067 0.000 2.152 233 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 233 R C 1.532 177.749 176.300 -0.137 0.000 1.117 233 R CA 1.320 57.284 56.100 -0.227 0.000 0.981 233 R CB -0.459 29.642 30.300 -0.332 0.000 0.870 233 R HN 0.361 nan 8.270 nan 0.000 0.451 234 L N 0.111 121.341 121.223 0.012 0.000 2.818 234 L HA 0.166 4.506 4.340 -0.000 0.000 0.243 234 L C 1.897 178.866 176.870 0.164 0.000 1.185 234 L CA -0.089 54.825 54.840 0.124 0.000 0.988 234 L CB 0.135 42.308 42.059 0.190 0.000 1.292 234 L HN -0.016 nan 8.230 nan 0.000 0.519 235 K N 1.015 121.404 120.400 -0.018 0.000 2.209 235 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 235 K C 1.833 178.426 176.600 -0.012 0.000 1.048 235 K CA 1.133 57.413 56.287 -0.011 0.000 0.940 235 K CB 0.231 32.675 32.500 -0.092 0.000 0.729 235 K HN 0.253 nan 8.250 nan 0.000 0.451 236 K N -0.456 119.929 120.400 -0.026 0.000 2.032 236 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 236 K C 1.827 178.457 176.600 0.050 0.000 1.048 236 K CA 1.851 58.139 56.287 0.001 0.000 0.927 236 K CB -0.321 32.189 32.500 0.016 0.000 0.712 236 K HN 0.315 nan 8.250 nan 0.000 0.441 237 W N 1.929 123.213 121.300 -0.027 0.000 2.358 237 W HA -0.125 4.535 4.660 -0.000 0.000 0.303 237 W C 1.576 178.052 176.519 -0.072 0.000 1.208 237 W CA 1.210 58.529 57.345 -0.044 0.000 1.274 237 W CB -0.255 29.198 29.460 -0.011 0.000 1.138 237 W HN -0.073 nan 8.180 nan 0.000 0.515 238 I N 0.721 121.216 120.570 -0.125 0.000 2.163 238 I HA -0.408 3.762 4.170 -0.000 0.000 0.243 238 I C 2.526 178.357 176.117 -0.478 0.000 1.085 238 I CA 1.935 62.992 61.300 -0.406 0.000 1.347 238 I CB -0.848 37.097 38.000 -0.091 0.000 1.044 238 I HN 0.135 nan 8.210 nan 0.000 0.408 239 Q N 0.543 120.175 119.800 -0.281 0.000 2.084 239 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 239 Q C 2.244 178.065 176.000 -0.299 0.000 0.978 239 Q CA 1.474 57.125 55.803 -0.254 0.000 0.844 239 Q CB -0.249 28.407 28.738 -0.136 0.000 0.898 239 Q HN 0.433 nan 8.270 nan 0.000 0.426 240 K N 0.719 120.944 120.400 -0.292 0.000 2.009 240 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 240 K C 2.045 178.446 176.600 -0.331 0.000 1.049 240 K CA 1.440 57.573 56.287 -0.258 0.000 0.929 240 K CB -0.043 32.342 32.500 -0.192 0.000 0.714 240 K HN 0.027 nan 8.250 nan 0.000 0.440 241 V N 2.049 121.628 119.914 -0.558 0.000 2.287 241 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 241 V C 2.392 178.175 176.094 -0.518 0.000 1.053 241 V CA 1.576 63.540 62.300 -0.559 0.000 1.027 241 V CB -0.417 30.767 31.823 -1.065 0.000 0.646 241 V HN 0.349 nan 8.190 nan 0.000 0.447 242 I N 0.285 120.396 120.570 -0.766 0.000 2.226 242 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 242 I C 2.277 178.206 176.117 -0.313 0.000 1.100 242 I CA 1.708 62.525 61.300 -0.804 0.000 1.374 242 I CB -1.398 36.117 38.000 -0.809 0.000 1.057 242 I HN 0.350 nan 8.210 nan 0.000 0.413 243 D N 0.420 120.664 120.400 -0.260 0.000 2.097 243 D HA -0.206 4.433 4.640 -0.000 0.000 0.197 243 D C 2.184 178.392 176.300 -0.154 0.000 0.984 243 D CA 1.069 54.973 54.000 -0.159 0.000 0.826 243 D CB -0.249 40.462 40.800 -0.148 0.000 0.973 243 D HN 0.429 nan 8.370 nan 0.000 0.460 244 Q N -1.185 118.482 119.800 -0.221 0.000 2.119 244 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 244 Q C 0.037 175.700 176.000 -0.561 0.000 0.972 244 Q CA 0.847 56.407 55.803 -0.404 0.000 0.847 244 Q CB 0.210 28.642 28.738 -0.509 0.000 0.903 244 Q HN 0.118 nan 8.270 nan 0.000 0.433 245 F N 0.000 119.924 119.950 -0.043 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.060 58.000 0.100 0.000 1.383 245 F CB 0.000 39.077 39.000 0.128 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574