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 2q8e_1_B DATA FIRST_RESID 9 DATA SEQUENCE NPSARIMTFY PTMEEFRNFS RYIAYIESQG AHRAGLAKVV PPKEWKPRAS DATA SEQUENCE YDDIDDLVIP APIQQLVTGQ SGLFTQYNIQ KKAMTVREFR KIANSDKYCT DATA SEQUENCE PRYSEFEELE RKYWKNLTFN PPIYGADVNG TLYEKHVDEW NIGRLRTILD DATA SEQUENCE LVEKESGITI EGVNTPYLYF GMWKTSFAWH TEDMDLYSIN YLHFGEPKSW DATA SEQUENCE YSVPPEHGKR LERLAKGFFP GSAQSCEAFL RHKMTLISPL MLKKYGIPFD DATA SEQUENCE KVTQEAGEFM ITFPYGYHAG FNHGFNCAES TNFATRRWIE YGKQAVLCSC DATA SEQUENCE RKDMVKISMD VFVRKFQPER YKLWKAGKDN TVIDHTL 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.510 175.510 0.000 0.000 1.280 9 N CA 0.000 53.056 53.050 0.010 0.000 0.885 9 N CB 0.000 38.489 38.487 0.002 0.000 1.341 10 P HA -0.007 nan 4.420 nan 0.000 0.225 10 P C 0.857 178.145 177.300 -0.021 0.000 1.148 10 P CA 1.661 64.753 63.100 -0.013 0.000 0.779 10 P CB -0.152 31.541 31.700 -0.012 0.000 0.780 11 S N -0.794 114.893 115.700 -0.021 0.000 2.469 11 S HA -0.046 4.428 4.470 0.006 0.000 0.238 11 S C 1.576 176.138 174.600 -0.064 0.000 0.998 11 S CA 1.037 59.214 58.200 -0.040 0.000 0.957 11 S CB -0.799 62.382 63.200 -0.032 0.000 0.764 11 S HN 0.158 nan 8.310 nan 0.000 0.514 12 A N 0.616 123.415 122.820 -0.036 0.000 2.616 12 A HA 0.454 4.777 4.320 0.006 0.000 0.294 12 A C 0.412 177.998 177.584 0.002 0.000 1.091 12 A CA -0.763 51.255 52.037 -0.032 0.000 0.971 12 A CB 0.386 19.391 19.000 0.008 0.000 1.222 12 A HN 0.335 nan 8.150 nan 0.000 0.521 13 R N -0.229 120.268 120.500 -0.005 0.000 2.536 13 R HA 0.525 4.869 4.340 0.006 0.000 0.279 13 R C -0.611 175.698 176.300 0.014 0.000 1.001 13 R CA -0.705 55.401 56.100 0.010 0.000 1.027 13 R CB 1.191 31.490 30.300 -0.001 0.000 1.096 13 R HN 0.332 nan 8.270 nan 0.000 0.502 14 I N 3.198 123.791 120.570 0.039 0.000 2.668 14 I HA -0.071 4.103 4.170 0.006 0.000 0.285 14 I C 0.447 176.572 176.117 0.014 0.000 1.168 14 I CA 1.031 62.361 61.300 0.051 0.000 1.424 14 I CB 0.260 38.301 38.000 0.068 0.000 1.377 14 I HN 0.311 nan 8.210 nan 0.000 0.560 15 M N 5.385 124.996 119.600 0.019 0.000 2.578 15 M HA 0.448 4.932 4.480 0.006 0.000 0.321 15 M C -0.386 175.826 176.300 -0.148 0.000 1.182 15 M CA -0.476 54.755 55.300 -0.115 0.000 0.965 15 M CB 2.112 34.606 32.600 -0.176 0.000 1.694 15 M HN 0.424 nan 8.290 nan 0.000 0.461 16 T N 1.577 115.927 114.554 -0.341 0.000 2.863 16 T HA 0.733 5.087 4.350 0.006 0.000 0.285 16 T C -1.180 173.201 174.700 -0.531 0.000 1.009 16 T CA -0.455 61.484 62.100 -0.269 0.000 0.989 16 T CB 0.865 69.654 68.868 -0.132 0.000 1.004 16 T HN 0.311 nan 8.240 nan 0.000 0.455 17 F N 1.257 121.182 119.950 -0.043 0.000 2.551 17 F HA 0.505 5.036 4.527 0.006 0.000 0.316 17 F C -0.781 174.933 175.800 -0.142 0.000 1.089 17 F CA -1.048 57.021 58.000 0.115 0.000 0.915 17 F CB 1.771 40.956 39.000 0.308 0.000 1.186 17 F HN 0.528 nan 8.300 nan 0.000 0.456 18 Y N 2.764 123.241 120.300 0.296 0.000 2.837 18 Y HA 0.328 4.882 4.550 0.007 0.000 0.356 18 Y C -2.227 173.707 175.900 0.057 0.000 1.035 18 Y CA -2.549 55.614 58.100 0.106 0.000 1.165 18 Y CB -0.067 38.425 38.460 0.053 0.000 1.147 18 Y HN 0.254 nan 8.280 nan 0.000 0.628 19 P HA 0.041 nan 4.420 nan 0.000 0.269 19 P C 0.348 177.550 177.300 -0.162 0.000 1.209 19 P CA 0.003 62.994 63.100 -0.181 0.000 0.776 19 P CB 1.123 32.417 31.700 -0.676 0.000 0.876 20 T N -0.820 113.676 114.554 -0.096 0.000 2.788 20 T HA 0.117 4.471 4.350 0.006 0.000 0.287 20 T C 1.503 176.143 174.700 -0.100 0.000 1.007 20 T CA -0.683 61.369 62.100 -0.080 0.000 1.005 20 T CB 0.251 69.099 68.868 -0.034 0.000 1.012 20 T HN 0.125 nan 8.240 nan 0.000 0.530 21 M N 0.304 119.868 119.600 -0.061 0.000 2.149 21 M HA -0.076 4.408 4.480 0.006 0.000 0.261 21 M C 2.465 178.790 176.300 0.041 0.000 1.064 21 M CA 1.404 56.703 55.300 -0.001 0.000 1.102 21 M CB -1.540 31.076 32.600 0.028 0.000 1.369 21 M HN 0.883 nan 8.290 nan 0.000 0.408 22 E N -0.124 120.084 120.200 0.013 0.000 2.072 22 E HA -0.175 4.179 4.350 0.006 0.000 0.191 22 E C 1.874 178.476 176.600 0.004 0.000 0.985 22 E CA 1.416 57.824 56.400 0.014 0.000 0.801 22 E CB -0.151 29.552 29.700 0.005 0.000 0.750 22 E HN 0.658 nan 8.360 nan 0.000 0.452 23 E N -1.082 119.104 120.200 -0.025 0.000 2.150 23 E HA -0.089 4.265 4.350 0.006 0.000 0.193 23 E C 1.700 178.244 176.600 -0.093 0.000 0.985 23 E CA 1.009 57.380 56.400 -0.047 0.000 0.814 23 E CB -0.208 29.443 29.700 -0.081 0.000 0.752 23 E HN 0.363 nan 8.360 nan 0.000 0.466 24 F N 1.112 120.867 119.950 -0.325 0.000 2.661 24 F HA 0.037 4.568 4.527 0.006 0.000 0.298 24 F C 1.836 177.587 175.800 -0.082 0.000 1.137 24 F CA 0.745 58.505 58.000 -0.400 0.000 1.454 24 F CB 0.199 38.855 39.000 -0.573 0.000 1.103 24 F HN -0.194 nan 8.300 nan 0.000 0.577 25 R N -0.531 119.965 120.500 -0.007 0.000 2.161 25 R HA -0.019 4.325 4.340 0.006 0.000 0.213 25 R C 0.344 176.630 176.300 -0.023 0.000 1.055 25 R CA 0.414 56.511 56.100 -0.006 0.000 0.996 25 R CB -0.218 30.103 30.300 0.035 0.000 0.901 25 R HN 0.038 nan 8.270 nan 0.000 0.456 26 N N 0.681 119.373 118.700 -0.014 0.000 2.527 26 N HA -0.026 4.718 4.740 0.006 0.000 0.236 26 N C 0.188 175.656 175.510 -0.071 0.000 0.999 26 N CA -0.129 52.899 53.050 -0.037 0.000 0.935 26 N CB 0.704 39.175 38.487 -0.028 0.000 1.132 26 N HN -0.069 nan 8.380 nan 0.000 0.511 27 F N 3.745 123.474 119.950 -0.369 0.000 2.046 27 F HA -0.238 4.296 4.527 0.010 0.000 0.297 27 F C 2.403 177.888 175.800 -0.525 0.000 1.123 27 F CA 2.315 59.884 58.000 -0.719 0.000 1.199 27 F CB -0.479 37.875 39.000 -1.075 0.000 0.972 27 F HN 0.569 nan 8.300 nan 0.000 0.474 28 S N -0.146 115.246 115.700 -0.512 0.000 2.402 28 S HA -0.206 4.268 4.470 0.006 0.000 0.229 28 S C 2.103 176.499 174.600 -0.340 0.000 1.021 28 S CA 1.013 58.905 58.200 -0.512 0.000 0.974 28 S CB -0.626 62.415 63.200 -0.265 0.000 0.800 28 S HN 0.430 nan 8.310 nan 0.000 0.484 29 R N 0.243 120.621 120.500 -0.203 0.000 2.092 29 R HA 0.018 4.361 4.340 0.006 0.000 0.231 29 R C 2.041 178.311 176.300 -0.050 0.000 1.119 29 R CA 1.343 57.385 56.100 -0.096 0.000 0.970 29 R CB -1.085 29.194 30.300 -0.036 0.000 0.864 29 R HN 0.532 nan 8.270 nan 0.000 0.440 30 Y N 0.087 120.269 120.300 -0.197 0.000 2.242 30 Y HA -0.120 4.434 4.550 0.006 0.000 0.291 30 Y C 1.738 177.539 175.900 -0.166 0.000 1.137 30 Y CA 1.254 59.295 58.100 -0.099 0.000 1.181 30 Y CB -0.014 38.464 38.460 0.030 0.000 0.989 30 Y HN 0.014 nan 8.280 nan 0.000 0.527 31 I N -0.130 120.201 120.570 -0.398 0.000 2.179 31 I HA -0.296 3.878 4.170 0.006 0.000 0.242 31 I C 2.628 178.595 176.117 -0.250 0.000 1.088 31 I CA 1.536 62.591 61.300 -0.408 0.000 1.357 31 I CB -1.955 35.662 38.000 -0.638 0.000 1.051 31 I HN 0.252 nan 8.210 nan 0.000 0.409 32 A N 0.111 122.799 122.820 -0.220 0.000 1.908 32 A HA -0.291 4.032 4.320 0.006 0.000 0.218 32 A C 2.388 179.875 177.584 -0.163 0.000 1.181 32 A CA 1.708 53.656 52.037 -0.149 0.000 0.627 32 A CB -1.171 17.764 19.000 -0.107 0.000 0.818 32 A HN 0.493 nan 8.150 nan 0.000 0.445 33 Y N 1.491 121.610 120.300 -0.301 0.000 2.145 33 Y HA -0.227 4.326 4.550 0.006 0.000 0.286 33 Y C 2.107 177.741 175.900 -0.443 0.000 1.145 33 Y CA 1.992 59.883 58.100 -0.348 0.000 1.148 33 Y CB -0.362 37.846 38.460 -0.419 0.000 0.981 33 Y HN 0.437 nan 8.280 nan 0.000 0.507 34 I N -1.711 118.355 120.570 -0.841 0.000 2.394 34 I HA -0.170 4.003 4.170 0.006 0.000 0.251 34 I C 1.797 177.614 176.117 -0.501 0.000 1.136 34 I CA 1.833 62.508 61.300 -1.041 0.000 1.425 34 I CB -0.640 36.607 38.000 -1.255 0.000 1.079 34 I HN 0.238 nan 8.210 nan 0.000 0.425 35 E N 1.904 121.939 120.200 -0.275 0.000 2.106 35 E HA -0.177 4.177 4.350 0.006 0.000 0.192 35 E C 2.437 178.974 176.600 -0.105 0.000 0.984 35 E CA 1.645 57.983 56.400 -0.104 0.000 0.806 35 E CB -0.123 29.469 29.700 -0.181 0.000 0.750 35 E HN 0.739 nan 8.360 nan 0.000 0.458 36 S N 1.013 116.579 115.700 -0.223 0.000 2.400 36 S HA -0.194 4.280 4.470 0.006 0.000 0.232 36 S C 1.789 176.282 174.600 -0.180 0.000 1.025 36 S CA 0.937 59.027 58.200 -0.183 0.000 0.993 36 S CB -0.082 63.001 63.200 -0.195 0.000 0.808 36 S HN 0.125 nan 8.310 nan 0.000 0.478 37 Q N 0.591 120.219 119.800 -0.286 0.000 2.403 37 Q HA 0.287 4.631 4.340 0.006 0.000 0.203 37 Q C 1.463 177.452 176.000 -0.018 0.000 0.932 37 Q CA 0.712 56.430 55.803 -0.143 0.000 0.945 37 Q CB 0.049 28.709 28.738 -0.130 0.000 1.045 37 Q HN 0.859 nan 8.270 nan 0.000 0.511 38 G N 0.168 108.955 108.800 -0.022 0.000 2.144 38 G HA2 -0.295 3.669 3.960 0.006 0.000 0.218 38 G HA3 -0.295 3.669 3.960 0.006 0.000 0.218 38 G C 0.968 175.737 174.900 -0.218 0.000 0.988 38 G CA 0.456 45.491 45.100 -0.108 0.000 0.659 38 G HN 0.442 nan 8.290 nan 0.000 0.522 39 A N 0.782 123.556 122.820 -0.076 0.000 1.978 39 A HA -0.041 4.283 4.320 0.006 0.000 0.220 39 A C 2.049 179.251 177.584 -0.637 0.000 1.170 39 A CA 2.263 54.237 52.037 -0.104 0.000 0.636 39 A CB -0.760 18.303 19.000 0.105 0.000 0.810 39 A HN 1.242 nan 8.150 nan 0.000 0.448 40 H N -0.939 117.526 119.070 -1.007 0.000 2.491 40 H HA 0.013 4.573 4.556 0.006 0.000 0.290 40 H C 1.722 176.712 175.328 -0.563 0.000 1.050 40 H CA 1.125 56.361 56.048 -1.352 0.000 1.309 40 H CB -0.444 28.836 29.762 -0.804 0.000 1.392 40 H HN 0.372 nan 8.280 nan 0.000 0.554 41 R N 1.025 121.054 120.500 -0.786 0.000 2.091 41 R HA 0.003 4.347 4.340 0.006 0.000 0.238 41 R C 2.451 178.642 176.300 -0.181 0.000 1.136 41 R CA 1.265 57.103 56.100 -0.438 0.000 0.959 41 R CB -0.625 29.442 30.300 -0.388 0.000 0.856 41 R HN 0.487 nan 8.270 nan 0.000 0.437 42 A N -0.396 122.338 122.820 -0.144 0.000 2.066 42 A HA 0.131 4.455 4.320 0.006 0.000 0.218 42 A C 1.677 179.313 177.584 0.086 0.000 1.157 42 A CA 1.430 53.471 52.037 0.007 0.000 0.670 42 A CB -0.198 18.823 19.000 0.034 0.000 0.804 42 A HN 0.473 nan 8.150 nan 0.000 0.453 43 G N -2.159 106.676 108.800 0.058 0.000 2.199 43 G HA2 -0.198 3.766 3.960 0.006 0.000 0.254 43 G HA3 -0.198 3.766 3.960 0.006 0.000 0.254 43 G C 0.055 175.184 174.900 0.381 0.000 0.982 43 G CA 0.419 45.644 45.100 0.208 0.000 0.632 43 G HN 0.813 nan 8.290 nan 0.000 0.529 44 L N -0.086 121.348 121.223 0.351 0.000 2.513 44 L HA 0.726 5.070 4.340 0.006 0.000 0.261 44 L C -0.624 176.426 176.870 0.299 0.000 0.945 44 L CA -0.269 54.725 54.840 0.256 0.000 0.848 44 L CB 2.056 44.186 42.059 0.120 0.000 1.334 44 L HN 0.686 nan 8.230 nan 0.000 0.407 45 A N 3.622 126.627 122.820 0.309 0.000 2.498 45 A HA 0.630 4.954 4.320 0.006 0.000 0.298 45 A C -1.575 176.099 177.584 0.149 0.000 1.075 45 A CA -0.684 51.540 52.037 0.312 0.000 0.714 45 A CB 2.284 21.636 19.000 0.588 0.000 1.299 45 A HN 0.617 nan 8.150 nan 0.000 0.407 46 K N 1.234 121.714 120.400 0.133 0.000 2.185 46 K HA 0.635 4.959 4.320 0.006 0.000 0.269 46 K C -1.506 175.201 176.600 0.179 0.000 0.987 46 K CA -0.361 55.966 56.287 0.066 0.000 0.865 46 K CB 1.329 33.807 32.500 -0.038 0.000 1.090 46 K HN 0.430 nan 8.250 nan 0.000 0.450 47 V N 4.821 124.852 119.914 0.195 0.000 2.409 47 V HA 0.240 4.364 4.120 0.006 0.000 0.291 47 V C -0.505 175.601 176.094 0.021 0.000 1.020 47 V CA -1.007 61.387 62.300 0.156 0.000 0.848 47 V CB 1.580 33.537 31.823 0.224 0.000 0.990 47 V HN 0.524 nan 8.190 nan 0.000 0.430 48 V N 8.202 127.986 119.914 -0.216 0.000 2.385 48 V HA 0.316 4.440 4.120 0.006 0.000 0.269 48 V C -1.762 174.161 176.094 -0.286 0.000 1.043 48 V CA -1.510 60.650 62.300 -0.233 0.000 0.906 48 V CB 1.191 32.773 31.823 -0.402 0.000 0.995 48 V HN 0.717 nan 8.190 nan 0.000 0.467 49 P HA 0.320 nan 4.420 nan 0.000 0.274 49 P C -2.707 174.275 177.300 -0.529 0.000 1.246 49 P CA -1.765 60.830 63.100 -0.842 0.000 0.795 49 P CB -0.056 31.161 31.700 -0.805 0.000 1.006 50 P HA 0.020 nan 4.420 nan 0.000 0.269 50 P C 1.041 178.285 177.300 -0.095 0.000 1.217 50 P CA 0.002 62.925 63.100 -0.295 0.000 0.783 50 P CB 0.138 31.657 31.700 -0.301 0.000 0.898 51 K N 0.714 121.099 120.400 -0.025 0.000 2.148 51 K HA -0.126 4.197 4.320 0.006 0.000 0.204 51 K C 1.734 178.361 176.600 0.044 0.000 1.050 51 K CA 1.711 58.013 56.287 0.025 0.000 0.942 51 K CB -0.870 31.642 32.500 0.021 0.000 0.724 51 K HN 0.755 nan 8.250 nan 0.000 0.446 52 E N -1.145 119.080 120.200 0.041 0.000 2.427 52 E HA -0.131 4.223 4.350 0.006 0.000 0.196 52 E C 0.468 177.128 176.600 0.101 0.000 1.028 52 E CA 0.095 56.529 56.400 0.057 0.000 0.864 52 E CB -0.129 29.600 29.700 0.049 0.000 0.813 52 E HN 0.567 nan 8.360 nan 0.000 0.514 53 W N 2.269 123.519 121.300 -0.083 0.000 2.316 53 W HA 0.260 4.923 4.660 0.005 0.000 0.311 53 W C -0.873 175.629 176.519 -0.029 0.000 1.217 53 W CA -0.229 57.082 57.345 -0.057 0.000 1.199 53 W CB 0.942 30.318 29.460 -0.141 0.000 1.202 53 W HN -0.401 nan 8.180 nan 0.000 0.528 54 K N 6.446 126.422 120.400 -0.706 0.000 2.513 54 K HA 0.302 4.626 4.320 0.006 0.000 0.251 54 K C -2.095 173.823 176.600 -1.136 0.000 0.939 54 K CA -1.172 54.657 56.287 -0.763 0.000 0.793 54 K CB 1.551 33.865 32.500 -0.310 0.000 1.241 54 K HN 0.523 nan 8.250 nan 0.000 0.431 55 P HA 0.058 nan 4.420 nan 0.000 0.235 55 P C -0.218 176.783 177.300 -0.497 0.000 1.177 55 P CA 0.498 62.999 63.100 -0.997 0.000 0.785 55 P CB 0.585 31.435 31.700 -1.417 0.000 0.885 56 R N -1.181 119.088 120.500 -0.385 0.000 2.561 56 R HA 0.532 4.876 4.340 0.006 0.000 0.266 56 R C 0.409 176.516 176.300 -0.321 0.000 1.091 56 R CA -0.238 55.666 56.100 -0.327 0.000 0.927 56 R CB 1.238 31.233 30.300 -0.509 0.000 1.240 56 R HN -0.219 nan 8.270 nan 0.000 0.449 57 A N 1.690 124.376 122.820 -0.222 0.000 2.015 57 A HA 0.060 4.384 4.320 0.006 0.000 0.219 57 A C 0.501 177.977 177.584 -0.180 0.000 1.163 57 A CA 1.427 53.367 52.037 -0.161 0.000 0.646 57 A CB 0.089 19.026 19.000 -0.105 0.000 0.806 57 A HN 0.461 nan 8.150 nan 0.000 0.448 58 S N -3.077 112.443 115.700 -0.300 0.000 2.560 58 S HA 0.496 4.970 4.470 0.006 0.000 0.283 58 S C -1.235 173.151 174.600 -0.357 0.000 1.141 58 S CA -0.585 57.482 58.200 -0.221 0.000 0.902 58 S CB 0.406 63.543 63.200 -0.106 0.000 1.104 58 S HN 0.232 nan 8.310 nan 0.000 0.454 59 Y N 1.822 122.114 120.300 -0.015 0.000 2.756 59 Y HA 0.310 4.861 4.550 0.002 0.000 0.300 59 Y C 0.755 176.604 175.900 -0.085 0.000 1.113 59 Y CA -0.493 57.583 58.100 -0.039 0.000 1.291 59 Y CB 0.421 38.824 38.460 -0.095 0.000 1.175 59 Y HN 0.525 nan 8.280 nan 0.000 0.534 60 D N -0.252 120.166 120.400 0.031 0.000 2.349 60 D HA -0.039 4.605 4.640 0.006 0.000 0.214 60 D C 0.573 176.880 176.300 0.012 0.000 1.063 60 D CA 0.581 54.589 54.000 0.012 0.000 0.847 60 D CB 0.168 40.968 40.800 0.000 0.000 0.933 60 D HN 0.483 nan 8.370 nan 0.000 0.513 61 D N 0.273 120.684 120.400 0.019 0.000 2.623 61 D HA 0.037 4.680 4.640 0.006 0.000 0.252 61 D C 1.088 177.411 176.300 0.040 0.000 1.294 61 D CA -0.262 53.748 54.000 0.017 0.000 0.824 61 D CB -0.697 40.102 40.800 -0.001 0.000 1.070 61 D HN 0.343 nan 8.370 nan 0.000 0.487 62 I N -4.362 116.249 120.570 0.069 0.000 4.147 62 I HA 0.371 4.544 4.170 0.006 0.000 0.329 62 I C 0.414 176.570 176.117 0.065 0.000 1.424 62 I CA -0.336 61.023 61.300 0.097 0.000 1.127 62 I CB 0.601 38.721 38.000 0.201 0.000 1.128 62 I HN -0.384 nan 8.210 nan 0.000 0.417 63 D N 2.232 122.656 120.400 0.039 0.000 2.218 63 D HA -0.137 4.507 4.640 0.006 0.000 0.204 63 D C 1.174 177.470 176.300 -0.007 0.000 0.976 63 D CA 1.274 55.284 54.000 0.016 0.000 0.853 63 D CB 0.011 40.817 40.800 0.009 0.000 0.939 63 D HN 0.413 nan 8.370 nan 0.000 0.481 64 D N -0.160 120.239 120.400 -0.002 0.000 2.328 64 D HA 0.009 4.652 4.640 0.006 0.000 0.226 64 D C 0.460 176.749 176.300 -0.018 0.000 1.066 64 D CA -0.221 53.772 54.000 -0.010 0.000 0.861 64 D CB -0.032 40.766 40.800 -0.003 0.000 0.912 64 D HN 0.145 nan 8.370 nan 0.000 0.521 65 L N 1.475 122.684 121.223 -0.023 0.000 2.455 65 L HA 0.060 4.404 4.340 0.006 0.000 0.272 65 L C -0.360 176.457 176.870 -0.088 0.000 1.174 65 L CA -0.038 54.782 54.840 -0.034 0.000 0.869 65 L CB 0.893 42.949 42.059 -0.004 0.000 1.130 65 L HN -0.277 nan 8.230 nan 0.000 0.474 66 V N 7.138 127.014 119.914 -0.064 0.000 2.439 66 V HA 0.307 4.431 4.120 0.006 0.000 0.282 66 V C 0.390 176.426 176.094 -0.098 0.000 1.039 66 V CA -0.425 61.830 62.300 -0.074 0.000 0.913 66 V CB 1.320 33.118 31.823 -0.042 0.000 0.983 66 V HN 0.576 nan 8.190 nan 0.000 0.460 67 I N 7.703 128.193 120.570 -0.132 0.000 2.287 67 I HA 0.248 4.422 4.170 0.006 0.000 0.290 67 I C -1.611 174.452 176.117 -0.091 0.000 1.069 67 I CA -1.526 59.691 61.300 -0.138 0.000 1.237 67 I CB 1.470 39.344 38.000 -0.210 0.000 1.418 67 I HN 0.501 nan 8.210 nan 0.000 0.481 68 P HA -0.003 nan 4.420 nan 0.000 0.225 68 P C 0.314 177.581 177.300 -0.056 0.000 1.156 68 P CA 0.515 63.579 63.100 -0.060 0.000 0.787 68 P CB 0.487 32.154 31.700 -0.056 0.000 0.802 69 A N -0.962 121.812 122.820 -0.078 0.000 3.410 69 A HA 0.463 4.787 4.320 0.006 0.000 0.276 69 A C -2.711 174.836 177.584 -0.062 0.000 0.995 69 A CA -1.205 50.794 52.037 -0.064 0.000 0.934 69 A CB -0.131 18.823 19.000 -0.076 0.000 1.191 69 A HN -0.036 nan 8.150 nan 0.000 0.511 70 P HA 0.365 nan 4.420 nan 0.000 0.268 70 P C -0.313 177.011 177.300 0.040 0.000 1.208 70 P CA 0.233 63.340 63.100 0.012 0.000 0.777 70 P CB 0.523 32.272 31.700 0.082 0.000 0.875 71 I N -1.884 118.735 120.570 0.082 0.000 2.498 71 I HA 0.505 4.678 4.170 0.006 0.000 0.290 71 I C -0.322 175.873 176.117 0.130 0.000 1.032 71 I CA -1.300 60.054 61.300 0.091 0.000 1.073 71 I CB 2.037 40.083 38.000 0.077 0.000 1.251 71 I HN 0.169 nan 8.210 nan 0.000 0.426 72 Q N 4.878 124.739 119.800 0.101 0.000 2.279 72 Q HA 0.291 4.635 4.340 0.006 0.000 0.256 72 Q C -0.941 175.120 176.000 0.102 0.000 0.937 72 Q CA -0.386 55.474 55.803 0.096 0.000 0.933 72 Q CB 1.097 29.884 28.738 0.082 0.000 1.189 72 Q HN 0.662 nan 8.270 nan 0.000 0.417 73 Q N 4.314 124.170 119.800 0.093 0.000 2.456 73 Q HA 0.251 4.595 4.340 0.006 0.000 0.234 73 Q C -1.019 175.016 176.000 0.058 0.000 1.061 73 Q CA -0.382 55.470 55.803 0.082 0.000 0.896 73 Q CB 0.703 29.476 28.738 0.059 0.000 1.233 73 Q HN 0.531 nan 8.270 nan 0.000 0.506 74 L N 2.678 123.961 121.223 0.100 0.000 2.319 74 L HA 0.282 4.625 4.340 0.006 0.000 0.280 74 L C -0.448 176.512 176.870 0.150 0.000 1.099 74 L CA -0.212 54.690 54.840 0.103 0.000 0.828 74 L CB 1.186 43.307 42.059 0.103 0.000 1.150 74 L HN 0.287 nan 8.230 nan 0.000 0.442 75 V N 2.291 122.252 119.914 0.079 0.000 2.531 75 V HA 0.508 4.632 4.120 0.006 0.000 0.301 75 V C -0.115 176.053 176.094 0.124 0.000 1.034 75 V CA -0.571 61.781 62.300 0.087 0.000 0.865 75 V CB 1.976 33.733 31.823 -0.110 0.000 0.995 75 V HN 0.748 nan 8.190 nan 0.000 0.424 76 T N 3.020 117.722 114.554 0.247 0.000 2.841 76 T HA 0.894 5.248 4.350 0.006 0.000 0.283 76 T C -0.122 174.764 174.700 0.309 0.000 1.000 76 T CA 0.461 62.698 62.100 0.228 0.000 0.977 76 T CB 1.395 70.380 68.868 0.196 0.000 0.979 76 T HN 1.446 nan 8.240 nan 0.000 0.446 77 G N 2.776 111.726 108.800 0.251 0.000 2.324 77 G HA2 0.521 4.485 3.960 0.006 0.000 0.293 77 G HA3 0.521 4.485 3.960 0.006 0.000 0.293 77 G C -2.007 172.839 174.900 -0.090 0.000 1.297 77 G CA -0.328 44.791 45.100 0.031 0.000 0.853 77 G HN 1.015 nan 8.290 nan 0.000 0.535 78 Q N -2.117 117.416 119.800 -0.444 0.000 2.702 78 Q HA 0.655 4.999 4.340 0.006 0.000 0.289 78 Q C -0.117 175.623 176.000 -0.434 0.000 0.923 78 Q CA -0.279 55.352 55.803 -0.287 0.000 0.787 78 Q CB 1.042 29.705 28.738 -0.125 0.000 1.476 78 Q HN 1.636 nan 8.270 nan 0.000 0.402 79 S N -0.268 115.289 115.700 -0.238 0.000 3.581 79 S HA -0.176 4.297 4.470 0.006 0.000 0.354 79 S C 0.967 175.379 174.600 -0.315 0.000 1.059 79 S CA 1.818 59.888 58.200 -0.217 0.000 1.060 79 S CB -1.772 61.301 63.200 -0.212 0.000 0.908 79 S HN 1.835 nan 8.310 nan 0.000 0.475 80 G N -0.956 107.644 108.800 -0.333 0.000 2.179 80 G HA2 -0.292 3.672 3.960 0.006 0.000 0.260 80 G HA3 -0.292 3.672 3.960 0.006 0.000 0.260 80 G C -0.101 174.514 174.900 -0.476 0.000 0.977 80 G CA 0.357 45.296 45.100 -0.268 0.000 0.641 80 G HN 0.755 nan 8.290 nan 0.000 0.533 81 L N 0.132 120.829 121.223 -0.876 0.000 2.305 81 L HA 0.806 5.150 4.340 0.006 0.000 0.284 81 L C -0.453 175.963 176.870 -0.757 0.000 1.013 81 L CA -0.982 53.494 54.840 -0.606 0.000 0.819 81 L CB 1.157 42.826 42.059 -0.650 0.000 1.227 81 L HN 0.036 nan 8.230 nan 0.000 0.417 82 F N -0.005 120.082 119.950 0.228 0.000 2.599 82 F HA 0.551 5.082 4.527 0.007 0.000 0.311 82 F C 0.140 176.048 175.800 0.180 0.000 1.076 82 F CA -0.743 57.366 58.000 0.182 0.000 0.937 82 F CB 2.436 41.502 39.000 0.110 0.000 1.282 82 F HN 0.164 nan 8.300 nan 0.000 0.460 83 T N 1.449 116.191 114.554 0.313 0.000 2.792 83 T HA 0.311 4.665 4.350 0.006 0.000 0.280 83 T C -0.952 173.813 174.700 0.108 0.000 0.990 83 T CA -0.649 61.516 62.100 0.109 0.000 0.960 83 T CB 1.440 70.355 68.868 0.077 0.000 0.939 83 T HN 0.533 nan 8.240 nan 0.000 0.439 84 Q N 2.582 122.371 119.800 -0.019 0.000 2.314 84 Q HA 0.384 4.728 4.340 0.006 0.000 0.259 84 Q C -1.539 174.394 176.000 -0.112 0.000 0.951 84 Q CA -0.658 55.155 55.803 0.017 0.000 0.909 84 Q CB 0.685 29.439 28.738 0.026 0.000 1.236 84 Q HN 0.628 nan 8.270 nan 0.000 0.444 85 Y N 2.633 122.966 120.300 0.055 0.000 2.342 85 Y HA 0.282 4.836 4.550 0.005 0.000 0.338 85 Y C -0.395 175.533 175.900 0.048 0.000 0.965 85 Y CA -0.642 57.488 58.100 0.050 0.000 1.159 85 Y CB 1.245 39.732 38.460 0.046 0.000 1.157 85 Y HN 0.573 nan 8.280 nan 0.000 0.486 86 N N 4.657 123.446 118.700 0.149 0.000 2.527 86 N HA 0.397 5.141 4.740 0.006 0.000 0.236 86 N C -1.105 174.467 175.510 0.103 0.000 0.999 86 N CA -0.286 52.832 53.050 0.113 0.000 0.935 86 N CB 0.745 39.279 38.487 0.079 0.000 1.132 86 N HN 0.481 nan 8.380 nan 0.000 0.511 87 I N 1.743 122.375 120.570 0.103 0.000 2.325 87 I HA 0.077 4.251 4.170 0.006 0.000 0.291 87 I C 0.596 176.749 176.117 0.061 0.000 1.019 87 I CA -0.474 60.874 61.300 0.080 0.000 1.302 87 I CB 0.972 39.017 38.000 0.075 0.000 1.401 87 I HN 0.399 nan 8.210 nan 0.000 0.485 88 Q N 6.469 126.296 119.800 0.045 0.000 2.297 88 Q HA 0.118 4.462 4.340 0.006 0.000 0.267 88 Q C -0.711 175.308 176.000 0.031 0.000 1.006 88 Q CA -0.171 55.650 55.803 0.030 0.000 0.896 88 Q CB 0.736 29.484 28.738 0.016 0.000 1.186 88 Q HN 0.394 nan 8.270 nan 0.000 0.392 89 K N 2.902 123.321 120.400 0.032 0.000 2.210 89 K HA 0.392 4.716 4.320 0.006 0.000 0.236 89 K C -0.527 176.086 176.600 0.021 0.000 1.016 89 K CA -0.757 55.550 56.287 0.032 0.000 0.913 89 K CB 0.625 33.151 32.500 0.045 0.000 1.141 89 K HN 0.476 nan 8.250 nan 0.000 0.462 90 K N 0.656 121.069 120.400 0.021 0.000 2.319 90 K HA 0.213 4.537 4.320 0.006 0.000 0.265 90 K C 0.097 176.704 176.600 0.011 0.000 1.000 90 K CA -0.128 56.166 56.287 0.013 0.000 0.943 90 K CB 0.484 32.992 32.500 0.013 0.000 0.950 90 K HN 0.694 nan 8.250 nan 0.000 0.485 91 A N 3.282 126.102 122.820 -0.000 0.000 2.520 91 A HA 0.207 4.531 4.320 0.006 0.000 0.235 91 A C 0.113 177.696 177.584 -0.001 0.000 1.065 91 A CA 0.394 52.426 52.037 -0.009 0.000 0.764 91 A CB -0.157 18.833 19.000 -0.016 0.000 1.002 91 A HN 0.792 nan 8.150 nan 0.000 0.502 92 M N 0.989 120.585 119.600 -0.007 0.000 2.721 92 M HA 0.639 5.123 4.480 0.006 0.000 0.271 92 M C -0.333 175.949 176.300 -0.031 0.000 1.259 92 M CA -0.306 54.994 55.300 0.001 0.000 0.835 92 M CB 1.620 34.246 32.600 0.042 0.000 1.689 92 M HN 0.779 nan 8.290 nan 0.000 0.470 93 T N -0.880 113.656 114.554 -0.029 0.000 2.847 93 T HA 0.462 4.815 4.350 0.006 0.000 0.279 93 T C 1.023 175.676 174.700 -0.079 0.000 0.984 93 T CA -0.639 61.423 62.100 -0.063 0.000 0.988 93 T CB 1.297 70.142 68.868 -0.039 0.000 1.040 93 T HN 0.510 nan 8.240 nan 0.000 0.528 94 V N 1.134 120.955 119.914 -0.155 0.000 2.287 94 V HA -0.147 3.977 4.120 0.006 0.000 0.248 94 V C 3.014 179.115 176.094 0.012 0.000 1.053 94 V CA 2.263 64.470 62.300 -0.154 0.000 1.027 94 V CB -1.083 30.611 31.823 -0.215 0.000 0.646 94 V HN 0.949 nan 8.190 nan 0.000 0.447 95 R N 0.270 120.763 120.500 -0.012 0.000 2.112 95 R HA -0.249 4.095 4.340 0.006 0.000 0.242 95 R C 2.322 178.604 176.300 -0.031 0.000 1.137 95 R CA 2.427 58.513 56.100 -0.023 0.000 0.944 95 R CB -0.360 29.926 30.300 -0.022 0.000 0.857 95 R HN 0.664 nan 8.270 nan 0.000 0.435 96 E N -0.377 119.819 120.200 -0.008 0.000 2.049 96 E HA -0.255 4.099 4.350 0.006 0.000 0.198 96 E C 1.910 178.507 176.600 -0.005 0.000 1.007 96 E CA 1.632 58.029 56.400 -0.005 0.000 0.809 96 E CB -0.413 29.294 29.700 0.012 0.000 0.749 96 E HN 0.359 nan 8.360 nan 0.000 0.450 97 F N 2.022 121.918 119.950 -0.090 0.000 2.126 97 F HA -0.215 4.321 4.527 0.015 0.000 0.299 97 F C 2.590 178.316 175.800 -0.124 0.000 1.096 97 F CA 1.725 59.685 58.000 -0.066 0.000 1.255 97 F CB -0.044 38.948 39.000 -0.014 0.000 0.997 97 F HN -0.185 nan 8.300 nan 0.000 0.479 98 R N 0.675 121.077 120.500 -0.163 0.000 2.081 98 R HA -0.161 4.183 4.340 0.006 0.000 0.235 98 R C 2.271 178.302 176.300 -0.449 0.000 1.131 98 R CA 1.538 57.243 56.100 -0.659 0.000 0.960 98 R CB -0.230 29.624 30.300 -0.744 0.000 0.856 98 R HN 0.220 nan 8.270 nan 0.000 0.436 99 K N 0.521 120.768 120.400 -0.255 0.000 2.032 99 K HA -0.154 4.170 4.320 0.006 0.000 0.209 99 K C 2.201 178.720 176.600 -0.136 0.000 1.048 99 K CA 1.580 57.773 56.287 -0.158 0.000 0.927 99 K CB -0.304 32.139 32.500 -0.095 0.000 0.712 99 K HN 0.318 nan 8.250 nan 0.000 0.441 100 I N 1.114 121.576 120.570 -0.181 0.000 2.127 100 I HA -0.278 3.896 4.170 0.006 0.000 0.241 100 I C 2.621 178.634 176.117 -0.172 0.000 1.075 100 I CA 1.267 62.467 61.300 -0.167 0.000 1.334 100 I CB -0.642 37.165 38.000 -0.322 0.000 1.040 100 I HN 0.103 nan 8.210 nan 0.000 0.405 101 A N 1.002 123.594 122.820 -0.381 0.000 1.940 101 A HA -0.213 4.111 4.320 0.006 0.000 0.219 101 A C 1.900 179.489 177.584 0.008 0.000 1.176 101 A CA 2.017 53.931 52.037 -0.205 0.000 0.631 101 A CB -0.592 18.297 19.000 -0.186 0.000 0.814 101 A HN 0.460 nan 8.150 nan 0.000 0.446 102 N N 0.129 118.788 118.700 -0.067 0.000 2.336 102 N HA 0.023 4.767 4.740 0.006 0.000 0.189 102 N C 0.525 176.047 175.510 0.020 0.000 1.113 102 N CA 0.725 53.771 53.050 -0.007 0.000 0.858 102 N CB -0.057 38.389 38.487 -0.068 0.000 0.970 102 N HN 0.587 nan 8.380 nan 0.000 0.471 103 S N 0.117 115.840 115.700 0.039 0.000 2.579 103 S HA 0.109 4.583 4.470 0.006 0.000 0.275 103 S C 0.882 175.513 174.600 0.051 0.000 1.345 103 S CA -0.486 57.743 58.200 0.048 0.000 1.031 103 S CB 1.364 64.607 63.200 0.072 0.000 0.892 103 S HN -0.019 nan 8.310 nan 0.000 0.529 104 D N 1.126 121.535 120.400 0.015 0.000 2.190 104 D HA -0.148 4.495 4.640 0.006 0.000 0.200 104 D C 1.695 177.978 176.300 -0.028 0.000 0.992 104 D CA 1.489 55.487 54.000 -0.003 0.000 0.854 104 D CB -0.186 40.605 40.800 -0.015 0.000 0.936 104 D HN 0.786 nan 8.370 nan 0.000 0.462 105 K N -0.580 119.775 120.400 -0.074 0.000 2.057 105 K HA -0.151 4.173 4.320 0.006 0.000 0.207 105 K C 1.448 177.862 176.600 -0.311 0.000 1.049 105 K CA 1.165 57.310 56.287 -0.237 0.000 0.931 105 K CB -0.024 32.258 32.500 -0.364 0.000 0.714 105 K HN 0.209 nan 8.250 nan 0.000 0.440 106 Y N -0.006 120.333 120.300 0.064 0.000 2.444 106 Y HA 0.139 4.696 4.550 0.011 0.000 0.249 106 Y C 1.018 177.041 175.900 0.205 0.000 1.134 106 Y CA -0.721 57.452 58.100 0.120 0.000 1.261 106 Y CB 0.050 38.534 38.460 0.040 0.000 1.143 106 Y HN 0.185 nan 8.280 nan 0.000 0.523 107 C N 0.479 119.918 119.300 0.231 0.000 2.705 107 C HA 0.322 4.786 4.460 0.006 0.000 0.365 107 C C 1.014 176.037 174.990 0.055 0.000 1.353 107 C CA -0.817 58.306 59.018 0.174 0.000 2.339 107 C CB -0.012 27.783 27.740 0.092 0.000 2.576 107 C HN 0.309 nan 8.230 nan 0.000 0.716 108 T N 4.206 118.742 114.554 -0.030 0.000 2.853 108 T HA 0.349 4.703 4.350 0.006 0.000 0.298 108 T C -1.580 172.880 174.700 -0.399 0.000 0.978 108 T CA 0.013 61.862 62.100 -0.418 0.000 1.152 108 T CB -0.069 68.728 68.868 -0.119 0.000 0.914 108 T HN 0.781 nan 8.240 nan 0.000 0.539 109 P HA 0.301 nan 4.420 nan 0.000 0.273 109 P C 0.100 177.344 177.300 -0.094 0.000 1.250 109 P CA -0.566 62.351 63.100 -0.305 0.000 0.793 109 P CB 0.416 31.918 31.700 -0.331 0.000 1.011 110 R N 0.771 121.260 120.500 -0.019 0.000 2.570 110 R HA 0.351 4.694 4.340 0.006 0.000 0.277 110 R C -0.018 176.373 176.300 0.151 0.000 1.039 110 R CA 0.363 56.487 56.100 0.040 0.000 1.065 110 R CB -1.093 29.210 30.300 0.004 0.000 0.964 110 R HN 0.831 nan 8.270 nan 0.000 0.428 111 Y N -1.576 118.700 120.300 -0.039 0.000 2.558 111 Y HA 0.458 5.012 4.550 0.006 0.000 0.333 111 Y C 0.695 176.607 175.900 0.019 0.000 1.125 111 Y CA -0.369 57.728 58.100 -0.005 0.000 1.039 111 Y CB 1.017 39.476 38.460 -0.001 0.000 1.331 111 Y HN 0.430 nan 8.280 nan 0.000 0.456 112 S N 1.072 116.792 115.700 0.033 0.000 2.404 112 S HA 0.146 4.620 4.470 0.006 0.000 0.223 112 S C -0.217 174.367 174.600 -0.027 0.000 1.040 112 S CA 0.859 59.027 58.200 -0.052 0.000 0.957 112 S CB -0.302 62.903 63.200 0.008 0.000 0.826 112 S HN 0.785 nan 8.310 nan 0.000 0.491 113 E N -0.774 119.537 120.200 0.185 0.000 2.429 113 E HA 0.482 4.836 4.350 0.006 0.000 0.276 113 E C -0.550 176.307 176.600 0.429 0.000 0.953 113 E CA -0.987 55.529 56.400 0.194 0.000 0.787 113 E CB 0.256 30.027 29.700 0.118 0.000 1.307 113 E HN -0.129 nan 8.360 nan 0.000 0.458 114 F N 1.025 121.170 119.950 0.325 0.000 2.120 114 F HA -0.153 4.379 4.527 0.008 0.000 0.300 114 F C 1.894 177.818 175.800 0.208 0.000 1.095 114 F CA 1.753 59.909 58.000 0.261 0.000 1.249 114 F CB -0.710 38.433 39.000 0.238 0.000 0.995 114 F HN 0.601 nan 8.300 nan 0.000 0.480 115 E N -0.072 120.306 120.200 0.296 0.000 2.160 115 E HA -0.219 4.135 4.350 0.006 0.000 0.195 115 E C 2.158 178.901 176.600 0.239 0.000 0.991 115 E CA 1.336 57.894 56.400 0.263 0.000 0.810 115 E CB -0.372 29.453 29.700 0.209 0.000 0.742 115 E HN 0.514 nan 8.360 nan 0.000 0.466 116 E N -0.257 120.078 120.200 0.225 0.000 2.072 116 E HA -0.149 4.205 4.350 0.006 0.000 0.190 116 E C 1.952 178.635 176.600 0.139 0.000 0.982 116 E CA 0.506 57.021 56.400 0.191 0.000 0.803 116 E CB -0.041 29.782 29.700 0.204 0.000 0.755 116 E HN 0.173 nan 8.360 nan 0.000 0.453 117 L N 1.837 123.092 121.223 0.053 0.000 2.046 117 L HA -0.183 4.160 4.340 0.006 0.000 0.208 117 L C 2.338 179.241 176.870 0.055 0.000 1.077 117 L CA 2.112 56.845 54.840 -0.179 0.000 0.747 117 L CB -0.465 41.148 42.059 -0.744 0.000 0.896 117 L HN 0.217 nan 8.230 nan 0.000 0.432 118 E N -0.704 119.621 120.200 0.207 0.000 2.085 118 E HA -0.276 4.078 4.350 0.006 0.000 0.194 118 E C 2.317 179.137 176.600 0.366 0.000 0.994 118 E CA 1.275 57.887 56.400 0.353 0.000 0.801 118 E CB -0.081 29.931 29.700 0.521 0.000 0.743 118 E HN 0.464 nan 8.360 nan 0.000 0.453 119 R N 0.180 120.860 120.500 0.300 0.000 2.096 119 R HA -0.114 4.230 4.340 0.006 0.000 0.235 119 R C 2.426 178.843 176.300 0.195 0.000 1.127 119 R CA 1.564 57.824 56.100 0.267 0.000 0.968 119 R CB -0.097 30.323 30.300 0.200 0.000 0.861 119 R HN 0.104 nan 8.270 nan 0.000 0.440 120 K N -0.555 119.938 120.400 0.154 0.000 2.103 120 K HA -0.154 4.170 4.320 0.006 0.000 0.204 120 K C 1.873 178.542 176.600 0.115 0.000 1.052 120 K CA 1.039 57.413 56.287 0.145 0.000 0.945 120 K CB -0.197 32.381 32.500 0.130 0.000 0.722 120 K HN 0.132 nan 8.250 nan 0.000 0.443 121 Y N 0.035 120.260 120.300 -0.126 0.000 2.097 121 Y HA -0.289 4.265 4.550 0.006 0.000 0.282 121 Y C 1.569 177.048 175.900 -0.701 0.000 1.152 121 Y CA 1.717 59.406 58.100 -0.685 0.000 1.136 121 Y CB -0.373 37.167 38.460 -1.534 0.000 0.975 121 Y HN 0.093 nan 8.280 nan 0.000 0.498 122 W N 0.751 121.857 121.300 -0.324 0.000 2.467 122 W HA -0.038 4.626 4.660 0.008 0.000 0.275 122 W C 2.588 178.918 176.519 -0.314 0.000 1.239 122 W CA 1.195 58.321 57.345 -0.364 0.000 1.266 122 W CB -0.143 29.278 29.460 -0.064 0.000 1.112 122 W HN -0.033 nan 8.180 nan 0.000 0.576 123 K N 0.294 120.695 120.400 0.000 0.000 2.155 123 K HA -0.092 4.232 4.320 0.006 0.000 0.203 123 K C 1.127 177.652 176.600 -0.125 0.000 1.052 123 K CA 1.200 57.492 56.287 0.009 0.000 0.948 123 K CB -0.153 32.408 32.500 0.102 0.000 0.728 123 K HN 0.069 nan 8.250 nan 0.000 0.448 124 N N 0.845 119.403 118.700 -0.236 0.000 2.205 124 N HA -0.039 4.705 4.740 0.006 0.000 0.201 124 N C 1.261 176.437 175.510 -0.557 0.000 1.128 124 N CA 0.008 52.932 53.050 -0.209 0.000 0.867 124 N CB 0.471 39.008 38.487 0.082 0.000 0.996 124 N HN 0.084 nan 8.380 nan 0.000 0.503 125 L N 1.934 122.646 121.223 -0.853 0.000 2.051 125 L HA -0.165 4.179 4.340 0.006 0.000 0.214 125 L C 2.209 178.632 176.870 -0.746 0.000 1.076 125 L CA 1.967 56.184 54.840 -1.038 0.000 0.758 125 L CB -1.296 39.924 42.059 -1.398 0.000 0.890 125 L HN 0.222 nan 8.230 nan 0.000 0.433 126 T N -3.752 110.321 114.554 -0.802 0.000 3.129 126 T HA 0.109 4.463 4.350 0.006 0.000 0.251 126 T C 0.469 174.938 174.700 -0.384 0.000 1.117 126 T CA -0.259 61.512 62.100 -0.548 0.000 1.034 126 T CB -0.781 67.826 68.868 -0.434 0.000 0.968 126 T HN 0.113 nan 8.240 nan 0.000 0.526 127 F N 1.187 121.059 119.950 -0.130 0.000 2.507 127 F HA 0.507 5.038 4.527 0.006 0.000 0.327 127 F C 0.652 176.406 175.800 -0.077 0.000 1.068 127 F CA -1.405 56.549 58.000 -0.077 0.000 0.965 127 F CB 0.926 39.889 39.000 -0.061 0.000 1.192 127 F HN -0.085 nan 8.300 nan 0.000 0.476 128 N N 1.796 120.591 118.700 0.158 0.000 2.641 128 N HA -0.133 4.611 4.740 0.006 0.000 0.267 128 N C -2.803 172.759 175.510 0.087 0.000 1.087 128 N CA -0.315 52.779 53.050 0.073 0.000 0.731 128 N CB -0.743 37.765 38.487 0.035 0.000 0.886 128 N HN 0.131 nan 8.380 nan 0.000 0.547 129 P HA 0.161 nan 4.420 nan 0.000 0.262 129 P C -2.277 175.130 177.300 0.178 0.000 1.199 129 P CA -0.617 62.532 63.100 0.082 0.000 0.763 129 P CB 0.383 32.129 31.700 0.077 0.000 0.790 130 P HA 0.280 nan 4.420 nan 0.000 0.282 130 P C -0.514 176.789 177.300 0.005 0.000 1.287 130 P CA -0.174 62.969 63.100 0.072 0.000 0.792 130 P CB 0.955 32.643 31.700 -0.020 0.000 1.163 131 I N 0.606 121.133 120.570 -0.072 0.000 2.406 131 I HA 0.222 4.396 4.170 0.006 0.000 0.290 131 I C -0.373 175.962 176.117 0.364 0.000 0.999 131 I CA -0.747 60.611 61.300 0.096 0.000 1.124 131 I CB 0.708 38.715 38.000 0.011 0.000 1.289 131 I HN 0.337 nan 8.210 nan 0.000 0.441 132 Y N 4.501 124.925 120.300 0.206 0.000 2.335 132 Y HA 0.501 5.059 4.550 0.013 0.000 0.339 132 Y C 0.897 176.854 175.900 0.094 0.000 0.987 132 Y CA -1.586 56.639 58.100 0.209 0.000 1.140 132 Y CB 1.848 40.384 38.460 0.127 0.000 1.173 132 Y HN 0.643 nan 8.280 nan 0.000 0.486 133 G N 5.151 114.021 108.800 0.117 0.000 3.102 133 G HA2 0.438 4.402 3.960 0.006 0.000 0.264 133 G HA3 0.438 4.402 3.960 0.006 0.000 0.264 133 G C -0.093 174.622 174.900 -0.308 0.000 0.788 133 G CA 0.079 45.031 45.100 -0.247 0.000 2.029 133 G HN 0.777 nan 8.290 nan 0.000 0.608 134 A N 1.386 123.923 122.820 -0.471 0.000 2.282 134 A HA 0.612 4.935 4.320 0.006 0.000 0.319 134 A C 0.697 177.788 177.584 -0.822 0.000 1.121 134 A CA -0.419 51.136 52.037 -0.804 0.000 0.836 134 A CB 0.523 19.024 19.000 -0.831 0.000 1.146 134 A HN 0.566 nan 8.150 nan 0.000 0.494 135 D N -0.395 119.189 120.400 -1.360 0.000 2.723 135 D HA -0.127 4.516 4.640 0.006 0.000 0.236 135 D C -0.423 175.075 176.300 -1.338 0.000 1.138 135 D CA 0.980 54.053 54.000 -1.545 0.000 0.676 135 D CB -1.676 38.549 40.800 -0.957 0.000 1.069 135 D HN 0.284 nan 8.370 nan 0.000 0.430 136 V N 1.330 120.711 119.914 -0.889 0.000 2.461 136 V HA 0.091 4.215 4.120 0.006 0.000 0.275 136 V C 0.990 176.948 176.094 -0.228 0.000 1.047 136 V CA -0.689 61.356 62.300 -0.426 0.000 0.955 136 V CB 1.346 33.068 31.823 -0.169 0.000 0.988 136 V HN 0.118 nan 8.190 nan 0.000 0.471 137 N N 4.096 122.754 118.700 -0.070 0.000 2.468 137 N HA 0.482 5.225 4.740 0.006 0.000 0.265 137 N C 0.380 175.941 175.510 0.085 0.000 1.199 137 N CA 0.880 54.003 53.050 0.122 0.000 0.928 137 N CB 1.431 39.981 38.487 0.105 0.000 1.059 137 N HN 1.066 nan 8.380 nan 0.000 0.467 138 G N -0.116 108.752 108.800 0.113 0.000 2.352 138 G HA2 0.163 4.127 3.960 0.006 0.000 0.302 138 G HA3 0.163 4.127 3.960 0.006 0.000 0.302 138 G C -1.490 173.480 174.900 0.117 0.000 1.370 138 G CA -0.741 44.417 45.100 0.097 0.000 0.918 138 G HN 0.492 nan 8.290 nan 0.000 0.610 139 T N -0.589 114.042 114.554 0.129 0.000 2.900 139 T HA 0.604 4.958 4.350 0.006 0.000 0.295 139 T C 0.755 175.568 174.700 0.189 0.000 1.044 139 T CA -0.597 61.617 62.100 0.190 0.000 0.995 139 T CB 1.338 70.308 68.868 0.171 0.000 1.072 139 T HN 0.637 nan 8.240 nan 0.000 0.473 140 L N 2.690 124.042 121.223 0.215 0.000 2.640 140 L HA 0.357 4.701 4.340 0.006 0.000 0.230 140 L C -0.142 176.835 176.870 0.179 0.000 1.123 140 L CA -0.325 54.574 54.840 0.098 0.000 0.900 140 L CB -0.096 41.858 42.059 -0.175 0.000 1.146 140 L HN 0.598 nan 8.230 nan 0.000 0.484 141 Y N 1.917 122.311 120.300 0.157 0.000 2.497 141 Y HA 0.025 4.577 4.550 0.003 0.000 0.334 141 Y C 1.098 177.030 175.900 0.052 0.000 1.199 141 Y CA -0.375 57.790 58.100 0.108 0.000 1.425 141 Y CB 0.299 38.820 38.460 0.102 0.000 1.291 141 Y HN 0.105 nan 8.280 nan 0.000 0.562 142 E N 2.952 123.244 120.200 0.153 0.000 2.366 142 E HA 0.051 4.405 4.350 0.006 0.000 0.266 142 E C 0.595 177.319 176.600 0.207 0.000 1.051 142 E CA -0.467 56.039 56.400 0.177 0.000 0.884 142 E CB 0.895 30.742 29.700 0.245 0.000 1.006 142 E HN 0.643 nan 8.360 nan 0.000 0.417 143 K N 0.967 121.485 120.400 0.197 0.000 2.127 143 K HA -0.223 4.101 4.320 0.006 0.000 0.208 143 K C 1.938 178.627 176.600 0.149 0.000 1.047 143 K CA 1.803 58.176 56.287 0.144 0.000 0.927 143 K CB -0.234 32.331 32.500 0.109 0.000 0.716 143 K HN 0.565 nan 8.250 nan 0.000 0.450 144 H N -0.823 118.270 119.070 0.038 0.000 2.548 144 H HA 0.072 4.631 4.556 0.005 0.000 0.268 144 H C 0.047 175.411 175.328 0.059 0.000 0.975 144 H CA 0.103 56.171 56.048 0.035 0.000 1.195 144 H CB -0.564 29.208 29.762 0.017 0.000 1.397 144 H HN -0.160 nan 8.280 nan 0.000 0.572 145 V N 3.378 123.066 119.914 -0.375 0.000 2.415 145 V HA -0.032 4.092 4.120 0.006 0.000 0.267 145 V C 0.521 176.624 176.094 0.016 0.000 1.042 145 V CA 0.225 62.388 62.300 -0.227 0.000 1.000 145 V CB 1.077 32.850 31.823 -0.083 0.000 1.015 145 V HN 0.276 nan 8.190 nan 0.000 0.478 146 D N 2.626 123.059 120.400 0.055 0.000 2.366 146 D HA 0.071 4.714 4.640 0.006 0.000 0.205 146 D C 0.507 176.852 176.300 0.074 0.000 1.022 146 D CA 0.421 54.451 54.000 0.049 0.000 0.868 146 D CB 0.522 41.347 40.800 0.041 0.000 0.953 146 D HN 0.662 nan 8.370 nan 0.000 0.514 147 E N -0.260 120.076 120.200 0.226 0.000 2.134 147 E HA 0.231 4.584 4.350 0.006 0.000 0.278 147 E C -0.516 176.243 176.600 0.265 0.000 0.959 147 E CA -0.633 55.878 56.400 0.186 0.000 0.783 147 E CB 0.498 30.332 29.700 0.224 0.000 1.095 147 E HN -0.034 nan 8.360 nan 0.000 0.399 148 W N 1.387 122.401 121.300 -0.477 0.000 5.538 148 W HA -0.265 4.398 4.660 0.005 0.000 0.377 148 W C 0.037 176.381 176.519 -0.292 0.000 1.406 148 W CA 0.259 57.247 57.345 -0.595 0.000 0.940 148 W CB -1.669 27.214 29.460 -0.962 0.000 2.536 148 W HN 0.476 nan 8.180 nan 0.000 1.504 149 N N 1.706 120.270 118.700 -0.227 0.000 2.399 149 N HA 0.117 4.861 4.740 0.006 0.000 0.259 149 N C 1.180 176.278 175.510 -0.686 0.000 1.160 149 N CA 0.233 52.925 53.050 -0.598 0.000 0.946 149 N CB 0.215 38.516 38.487 -0.310 0.000 1.156 149 N HN 0.273 nan 8.380 nan 0.000 0.489 150 I N 2.048 122.120 120.570 -0.831 0.000 2.530 150 I HA -0.182 3.992 4.170 0.006 0.000 0.257 150 I C 2.028 177.946 176.117 -0.331 0.000 1.179 150 I CA 0.967 61.999 61.300 -0.447 0.000 1.440 150 I CB -0.102 37.803 38.000 -0.157 0.000 1.087 150 I HN 0.562 nan 8.210 nan 0.000 0.440 151 G N 1.400 110.002 108.800 -0.331 0.000 2.572 151 G HA2 -0.115 3.849 3.960 0.006 0.000 0.216 151 G HA3 -0.115 3.849 3.960 0.006 0.000 0.216 151 G C 0.897 175.682 174.900 -0.191 0.000 1.133 151 G CA -0.034 44.951 45.100 -0.193 0.000 0.791 151 G HN 0.547 nan 8.290 nan 0.000 0.538 152 R N -0.611 119.734 120.500 -0.259 0.000 2.797 152 R HA 0.328 4.671 4.340 0.006 0.000 0.230 152 R C 0.046 176.161 176.300 -0.308 0.000 1.591 152 R CA -0.425 55.540 56.100 -0.225 0.000 1.501 152 R CB -0.725 29.482 30.300 -0.155 0.000 1.524 152 R HN 0.080 nan 8.270 nan 0.000 0.711 153 L N 0.720 121.696 121.223 -0.411 0.000 2.395 153 L HA 0.175 4.518 4.340 0.006 0.000 0.218 153 L C 0.487 177.132 176.870 -0.375 0.000 1.130 153 L CA 0.180 54.652 54.840 -0.613 0.000 0.826 153 L CB -0.215 41.242 42.059 -1.003 0.000 0.941 153 L HN 0.521 nan 8.230 nan 0.000 0.451 154 R N 0.701 121.060 120.500 -0.235 0.000 3.209 154 R HA -0.143 4.201 4.340 0.006 0.000 0.252 154 R C 0.299 176.542 176.300 -0.094 0.000 0.958 154 R CA 0.609 56.629 56.100 -0.132 0.000 0.651 154 R CB -2.139 28.094 30.300 -0.113 0.000 1.142 154 R HN 0.505 nan 8.270 nan 0.000 0.441 155 T N -2.674 111.833 114.554 -0.080 0.000 2.880 155 T HA 0.521 4.875 4.350 0.006 0.000 0.279 155 T C 1.687 176.405 174.700 0.030 0.000 0.990 155 T CA -0.411 61.674 62.100 -0.024 0.000 0.938 155 T CB 0.935 69.812 68.868 0.015 0.000 1.206 155 T HN 0.366 nan 8.240 nan 0.000 0.573 156 I N -0.980 119.629 120.570 0.066 0.000 3.083 156 I HA 0.083 4.257 4.170 0.006 0.000 0.273 156 I C 2.022 178.330 176.117 0.319 0.000 1.297 156 I CA 0.718 62.135 61.300 0.194 0.000 1.452 156 I CB -0.481 37.615 38.000 0.161 0.000 1.078 156 I HN 0.472 nan 8.210 nan 0.000 0.484 157 L N 1.442 122.760 121.223 0.157 0.000 2.265 157 L HA -0.183 4.161 4.340 0.006 0.000 0.215 157 L C 1.594 178.550 176.870 0.143 0.000 1.117 157 L CA 1.609 56.531 54.840 0.136 0.000 0.782 157 L CB -0.547 41.468 42.059 -0.073 0.000 0.914 157 L HN 0.327 nan 8.230 nan 0.000 0.441 158 D N -0.028 120.421 120.400 0.083 0.000 2.309 158 D HA -0.176 4.468 4.640 0.006 0.000 0.212 158 D C 2.243 178.568 176.300 0.041 0.000 0.968 158 D CA 0.675 54.699 54.000 0.040 0.000 0.882 158 D CB -0.080 40.724 40.800 0.007 0.000 0.918 158 D HN 0.345 nan 8.370 nan 0.000 0.503 159 L N 0.135 121.395 121.223 0.062 0.000 2.187 159 L HA -0.168 4.176 4.340 0.006 0.000 0.213 159 L C 2.195 179.029 176.870 -0.060 0.000 1.100 159 L CA 0.558 55.367 54.840 -0.051 0.000 0.765 159 L CB -0.263 41.661 42.059 -0.226 0.000 0.904 159 L HN 0.022 nan 8.230 nan 0.000 0.437 160 V N -0.535 119.409 119.914 0.049 0.000 2.427 160 V HA -0.243 3.881 4.120 0.006 0.000 0.248 160 V C 2.375 178.488 176.094 0.031 0.000 1.051 160 V CA 1.905 64.248 62.300 0.072 0.000 1.048 160 V CB -0.361 31.552 31.823 0.150 0.000 0.666 160 V HN 0.410 nan 8.190 nan 0.000 0.456 161 E N 0.632 120.845 120.200 0.021 0.000 2.086 161 E HA -0.127 4.227 4.350 0.006 0.000 0.190 161 E C 2.052 178.647 176.600 -0.008 0.000 0.975 161 E CA 1.062 57.464 56.400 0.004 0.000 0.813 161 E CB -0.153 29.545 29.700 -0.003 0.000 0.768 161 E HN 0.433 nan 8.360 nan 0.000 0.457 162 K N 0.619 121.011 120.400 -0.014 0.000 1.973 162 K HA -0.156 4.168 4.320 0.006 0.000 0.212 162 K C 2.300 178.880 176.600 -0.034 0.000 1.047 162 K CA 2.661 58.933 56.287 -0.024 0.000 0.937 162 K CB -0.721 31.763 32.500 -0.026 0.000 0.721 162 K HN 0.162 nan 8.250 nan 0.000 0.440 163 E N -0.393 119.777 120.200 -0.051 0.000 2.158 163 E HA -0.054 4.300 4.350 0.006 0.000 0.191 163 E C 1.799 178.378 176.600 -0.035 0.000 0.982 163 E CA 1.486 57.851 56.400 -0.059 0.000 0.823 163 E CB -0.571 29.067 29.700 -0.102 0.000 0.766 163 E HN 0.582 nan 8.360 nan 0.000 0.468 164 S N -2.563 113.126 115.700 -0.019 0.000 2.526 164 S HA 0.425 4.899 4.470 0.006 0.000 0.220 164 S C 1.969 176.573 174.600 0.007 0.000 1.017 164 S CA 1.193 59.394 58.200 0.001 0.000 0.930 164 S CB 0.480 63.692 63.200 0.019 0.000 0.856 164 S HN 1.617 nan 8.310 nan 0.000 0.497 165 G N 1.282 110.083 108.800 0.003 0.000 2.160 165 G HA2 -0.227 3.736 3.960 0.006 0.000 0.251 165 G HA3 -0.227 3.736 3.960 0.006 0.000 0.251 165 G C -0.117 174.789 174.900 0.010 0.000 1.008 165 G CA 0.449 45.551 45.100 0.004 0.000 0.724 165 G HN 0.607 nan 8.290 nan 0.000 0.514 166 I N 1.180 121.760 120.570 0.016 0.000 2.336 166 I HA 0.350 4.523 4.170 0.006 0.000 0.292 166 I C 0.325 176.452 176.117 0.016 0.000 0.991 166 I CA -0.456 60.858 61.300 0.022 0.000 1.227 166 I CB 1.790 39.812 38.000 0.036 0.000 1.366 166 I HN 0.001 nan 8.210 nan 0.000 0.466 167 T N 7.553 122.114 114.554 0.011 0.000 2.744 167 T HA 0.509 4.863 4.350 0.006 0.000 0.291 167 T C 0.033 174.733 174.700 -0.000 0.000 0.957 167 T CA -0.202 61.898 62.100 -0.000 0.000 1.002 167 T CB 0.287 69.153 68.868 -0.002 0.000 0.919 167 T HN 0.266 nan 8.240 nan 0.000 0.468 168 I N 3.587 124.147 120.570 -0.016 0.000 2.347 168 I HA 0.230 4.404 4.170 0.006 0.000 0.283 168 I C 0.669 176.738 176.117 -0.079 0.000 1.058 168 I CA -0.664 60.621 61.300 -0.025 0.000 1.202 168 I CB 0.753 38.744 38.000 -0.014 0.000 1.386 168 I HN 0.512 nan 8.210 nan 0.000 0.475 169 E N 4.670 124.832 120.200 -0.063 0.000 2.558 169 E HA 0.058 4.412 4.350 0.006 0.000 0.255 169 E C 1.244 177.583 176.600 -0.436 0.000 0.968 169 E CA 0.894 57.224 56.400 -0.118 0.000 0.939 169 E CB 0.501 30.234 29.700 0.054 0.000 0.921 169 E HN 0.946 nan 8.360 nan 0.000 0.477 170 G N 1.973 110.260 108.800 -0.856 0.000 2.245 170 G HA2 -0.336 3.628 3.960 0.006 0.000 0.264 170 G HA3 -0.336 3.628 3.960 0.006 0.000 0.264 170 G C 0.848 175.432 174.900 -0.527 0.000 0.985 170 G CA 0.485 44.767 45.100 -1.363 0.000 0.625 170 G HN 0.436 nan 8.290 nan 0.000 0.536 171 V N 1.239 120.965 119.914 -0.314 0.000 2.602 171 V HA 0.088 4.212 4.120 0.006 0.000 0.235 171 V C 1.993 178.000 176.094 -0.145 0.000 1.087 171 V CA 2.058 64.251 62.300 -0.177 0.000 1.117 171 V CB -0.130 31.625 31.823 -0.115 0.000 0.820 171 V HN 0.611 nan 8.190 nan 0.000 0.490 172 N N 1.025 119.653 118.700 -0.120 0.000 2.268 172 N HA 0.039 4.783 4.740 0.006 0.000 0.204 172 N C 0.218 175.667 175.510 -0.103 0.000 1.124 172 N CA 0.519 53.512 53.050 -0.095 0.000 0.838 172 N CB -0.061 38.393 38.487 -0.054 0.000 0.994 172 N HN 0.616 nan 8.380 nan 0.000 0.489 173 T N -3.832 110.639 114.554 -0.138 0.000 2.906 173 T HA 0.614 4.968 4.350 0.006 0.000 0.295 173 T C -3.361 171.249 174.700 -0.148 0.000 1.075 173 T CA -2.143 59.886 62.100 -0.119 0.000 1.005 173 T CB 2.589 71.407 68.868 -0.083 0.000 1.136 173 T HN -0.235 nan 8.240 nan 0.000 0.498 174 P HA 0.351 nan 4.420 nan 0.000 0.284 174 P C -1.253 176.123 177.300 0.126 0.000 1.253 174 P CA -0.504 62.601 63.100 0.009 0.000 0.800 174 P CB 0.298 32.029 31.700 0.051 0.000 0.961 175 Y N 1.377 121.684 120.300 0.011 0.000 2.409 175 Y HA 0.446 4.993 4.550 -0.004 0.000 0.339 175 Y C 0.350 176.176 175.900 -0.123 0.000 1.033 175 Y CA -1.309 56.730 58.100 -0.101 0.000 1.094 175 Y CB 1.652 40.027 38.460 -0.141 0.000 1.210 175 Y HN 0.039 nan 8.280 nan 0.000 0.456 176 L N 3.295 124.422 121.223 -0.159 0.000 2.334 176 L HA 0.397 4.741 4.340 0.006 0.000 0.275 176 L C -1.477 174.994 176.870 -0.666 0.000 1.036 176 L CA -0.865 53.802 54.840 -0.288 0.000 0.807 176 L CB 1.253 43.163 42.059 -0.248 0.000 1.231 176 L HN 0.546 nan 8.230 nan 0.000 0.438 177 Y N 1.706 121.731 120.300 -0.458 0.000 2.363 177 Y HA 0.388 4.951 4.550 0.022 0.000 0.325 177 Y C -0.721 174.888 175.900 -0.486 0.000 0.984 177 Y CA -0.424 57.430 58.100 -0.411 0.000 1.248 177 Y CB 1.160 39.456 38.460 -0.274 0.000 1.116 177 Y HN 0.270 nan 8.280 nan 0.000 0.470 178 F N 2.343 122.218 119.950 -0.124 0.000 2.350 178 F HA 0.552 5.076 4.527 -0.004 0.000 0.365 178 F C 0.984 176.865 175.800 0.134 0.000 1.122 178 F CA -0.703 57.205 58.000 -0.153 0.000 1.139 178 F CB 0.891 39.614 39.000 -0.462 0.000 1.220 178 F HN 0.549 nan 8.300 nan 0.000 0.499 179 G N 3.908 112.945 108.800 0.395 0.000 2.477 179 G HA2 0.700 4.664 3.960 0.006 0.000 0.304 179 G HA3 0.700 4.664 3.960 0.006 0.000 0.304 179 G C -0.707 174.512 174.900 0.531 0.000 1.175 179 G CA -0.828 44.504 45.100 0.387 0.000 0.907 179 G HN 0.629 nan 8.290 nan 0.000 0.509 180 M N -0.208 119.593 119.600 0.334 0.000 2.744 180 M HA 0.522 5.006 4.480 0.006 0.000 0.283 180 M C -0.448 175.986 176.300 0.223 0.000 1.275 180 M CA -1.221 54.266 55.300 0.312 0.000 0.796 180 M CB 2.183 34.879 32.600 0.161 0.000 1.739 180 M HN 0.643 nan 8.290 nan 0.000 0.454 181 W N 2.850 124.227 121.300 0.130 0.000 2.385 181 W HA 0.042 4.706 4.660 0.007 0.000 0.336 181 W C 0.178 176.734 176.519 0.061 0.000 1.351 181 W CA 0.993 58.398 57.345 0.100 0.000 1.295 181 W CB 0.451 29.973 29.460 0.103 0.000 1.239 181 W HN 1.049 nan 8.180 nan 0.000 0.565 182 K N 2.279 122.237 120.400 -0.735 0.000 3.548 182 K HA -0.212 4.112 4.320 0.006 0.000 0.296 182 K C 0.262 176.586 176.600 -0.460 0.000 1.324 182 K CA 1.447 57.111 56.287 -1.038 0.000 0.976 182 K CB -1.679 29.866 32.500 -1.591 0.000 1.294 182 K HN 0.664 nan 8.250 nan 0.000 0.464 183 T N -0.343 113.996 114.554 -0.358 0.000 2.898 183 T HA 0.493 4.847 4.350 0.006 0.000 0.301 183 T C 0.225 174.692 174.700 -0.389 0.000 1.049 183 T CA 0.027 61.879 62.100 -0.414 0.000 1.095 183 T CB 1.538 69.970 68.868 -0.727 0.000 0.976 183 T HN 0.485 nan 8.240 nan 0.000 0.539 184 S N 0.918 116.459 115.700 -0.266 0.000 2.588 184 S HA 0.758 5.232 4.470 0.006 0.000 0.275 184 S C -0.988 173.654 174.600 0.070 0.000 1.130 184 S CA -1.316 56.790 58.200 -0.158 0.000 0.855 184 S CB 1.229 64.356 63.200 -0.122 0.000 1.116 184 S HN 0.970 nan 8.310 nan 0.000 0.472 185 F N 0.066 119.947 119.950 -0.114 0.000 2.507 185 F HA 0.953 5.485 4.527 0.009 0.000 0.325 185 F C 0.089 175.838 175.800 -0.084 0.000 1.116 185 F CA -1.211 56.749 58.000 -0.067 0.000 0.930 185 F CB 0.889 39.826 39.000 -0.104 0.000 1.146 185 F HN 0.875 nan 8.300 nan 0.000 0.447 186 A N 2.708 125.584 122.820 0.093 0.000 2.272 186 A HA 0.383 4.707 4.320 0.006 0.000 0.275 186 A C -1.037 176.629 177.584 0.136 0.000 1.096 186 A CA -0.705 51.365 52.037 0.055 0.000 0.822 186 A CB 0.262 19.330 19.000 0.113 0.000 1.088 186 A HN 0.893 nan 8.150 nan 0.000 0.495 187 W N 1.907 123.296 121.300 0.149 0.000 2.397 187 W HA 0.371 5.036 4.660 0.008 0.000 0.327 187 W C 0.806 177.463 176.519 0.229 0.000 1.421 187 W CA 1.438 58.867 57.345 0.139 0.000 1.288 187 W CB 0.262 29.740 29.460 0.030 0.000 1.312 187 W HN 0.774 nan 8.180 nan 0.000 0.559 188 H N 0.426 119.680 119.070 0.307 0.000 3.003 188 H HA 0.451 5.012 4.556 0.008 0.000 0.327 188 H C -0.629 174.606 175.328 -0.155 0.000 1.353 188 H CA -0.903 55.235 56.048 0.150 0.000 1.142 188 H CB 0.629 30.398 29.762 0.012 0.000 1.864 188 H HN 0.239 nan 8.280 nan 0.000 0.529 189 T N -0.837 113.487 114.554 -0.383 0.000 2.923 189 T HA 0.315 4.669 4.350 0.006 0.000 0.281 189 T C 0.152 174.887 174.700 0.059 0.000 0.995 189 T CA -0.966 60.923 62.100 -0.351 0.000 0.985 189 T CB 1.609 70.180 68.868 -0.494 0.000 1.114 189 T HN 0.513 nan 8.240 nan 0.000 0.548 190 E N 1.343 121.604 120.200 0.102 0.000 2.408 190 E HA 0.106 4.460 4.350 0.006 0.000 0.259 190 E C -0.136 176.522 176.600 0.096 0.000 1.110 190 E CA -0.232 56.248 56.400 0.133 0.000 0.929 190 E CB 0.234 29.951 29.700 0.027 0.000 0.971 190 E HN 0.593 nan 8.360 nan 0.000 0.438 191 D N 2.300 122.750 120.400 0.084 0.000 2.488 191 D HA -0.087 4.557 4.640 0.006 0.000 0.238 191 D C 1.050 177.407 176.300 0.095 0.000 1.138 191 D CA 0.460 54.511 54.000 0.084 0.000 0.873 191 D CB 0.403 41.238 40.800 0.059 0.000 1.183 191 D HN 0.264 nan 8.370 nan 0.000 0.458 192 M N 1.162 120.857 119.600 0.159 0.000 2.872 192 M HA -0.257 4.227 4.480 0.006 0.000 0.183 192 M C -0.211 176.317 176.300 0.380 0.000 0.631 192 M CA 0.693 56.152 55.300 0.265 0.000 0.672 192 M CB -1.777 31.012 32.600 0.316 0.000 2.432 192 M HN 0.535 nan 8.290 nan 0.000 0.376 193 D N -0.460 120.081 120.400 0.236 0.000 2.837 193 D HA -0.180 4.464 4.640 0.006 0.000 0.230 193 D C 0.301 176.694 176.300 0.155 0.000 1.152 193 D CA 0.826 54.951 54.000 0.209 0.000 0.736 193 D CB -1.367 39.609 40.800 0.295 0.000 1.084 193 D HN 0.514 nan 8.370 nan 0.000 0.429 194 L N -0.560 120.629 121.223 -0.056 0.000 2.461 194 L HA 0.073 4.417 4.340 0.006 0.000 0.259 194 L C 1.245 177.860 176.870 -0.424 0.000 1.248 194 L CA 0.024 54.581 54.840 -0.471 0.000 0.823 194 L CB 0.156 41.887 42.059 -0.546 0.000 1.111 194 L HN -0.048 nan 8.230 nan 0.000 0.516 195 Y N -0.573 119.266 120.300 -0.768 0.000 2.298 195 Y HA 0.333 4.887 4.550 0.005 0.000 0.329 195 Y C 0.632 176.094 175.900 -0.730 0.000 1.293 195 Y CA -0.366 57.192 58.100 -0.902 0.000 1.388 195 Y CB 1.226 38.587 38.460 -1.832 0.000 1.309 195 Y HN 0.547 nan 8.280 nan 0.000 0.544 196 S N 1.217 116.745 115.700 -0.287 0.000 2.627 196 S HA 0.760 5.234 4.470 0.006 0.000 0.283 196 S C -1.276 173.420 174.600 0.160 0.000 1.127 196 S CA -0.899 57.274 58.200 -0.046 0.000 0.863 196 S CB 1.987 65.194 63.200 0.011 0.000 1.121 196 S HN 0.673 nan 8.310 nan 0.000 0.479 197 I N 1.413 122.136 120.570 0.256 0.000 2.608 197 I HA 0.569 4.743 4.170 0.006 0.000 0.295 197 I C -1.641 174.615 176.117 0.232 0.000 1.049 197 I CA -0.634 60.828 61.300 0.272 0.000 1.063 197 I CB 1.894 40.023 38.000 0.216 0.000 1.248 197 I HN 0.852 nan 8.210 nan 0.000 0.424 198 N N 6.106 124.964 118.700 0.263 0.000 2.500 198 N HA 0.216 4.960 4.740 0.006 0.000 0.291 198 N C -2.239 173.401 175.510 0.216 0.000 1.092 198 N CA -0.310 52.871 53.050 0.217 0.000 0.890 198 N CB 1.834 40.449 38.487 0.213 0.000 1.466 198 N HN 0.557 nan 8.380 nan 0.000 0.507 199 Y N 3.870 124.158 120.300 -0.019 0.000 2.328 199 Y HA 0.472 5.024 4.550 0.004 0.000 0.337 199 Y C -0.908 174.780 175.900 -0.353 0.000 0.966 199 Y CA -0.932 56.955 58.100 -0.356 0.000 1.136 199 Y CB 0.947 39.103 38.460 -0.507 0.000 1.170 199 Y HN 0.453 nan 8.280 nan 0.000 0.470 200 L N 7.427 128.098 121.223 -0.920 0.000 2.363 200 L HA 0.195 4.539 4.340 0.006 0.000 0.286 200 L C 1.082 177.304 176.870 -1.080 0.000 1.106 200 L CA 0.491 54.871 54.840 -0.767 0.000 0.859 200 L CB -0.236 41.527 42.059 -0.493 0.000 1.223 200 L HN 0.812 nan 8.230 nan 0.000 0.446 201 H N 5.104 123.687 119.070 -0.812 0.000 2.326 201 H HA -0.013 4.548 4.556 0.009 0.000 0.301 201 H C -0.090 174.877 175.328 -0.602 0.000 1.081 201 H CA 1.843 57.505 56.048 -0.642 0.000 1.334 201 H CB 0.174 29.561 29.762 -0.624 0.000 1.385 201 H HN 0.582 nan 8.280 nan 0.000 0.504 202 F N -2.915 116.784 119.950 -0.419 0.000 2.773 202 F HA 0.534 5.062 4.527 0.002 0.000 0.314 202 F C 0.358 175.988 175.800 -0.282 0.000 1.160 202 F CA -0.470 57.319 58.000 -0.352 0.000 0.920 202 F CB 0.845 39.589 39.000 -0.426 0.000 1.323 202 F HN 0.313 nan 8.300 nan 0.000 0.457 203 G N 0.656 109.556 108.800 0.168 0.000 2.548 203 G HA2 0.126 4.090 3.960 0.006 0.000 0.208 203 G HA3 0.126 4.090 3.960 0.006 0.000 0.208 203 G C -1.257 173.664 174.900 0.035 0.000 1.308 203 G CA -0.509 44.665 45.100 0.123 0.000 0.924 203 G HN 0.871 nan 8.290 nan 0.000 0.540 204 E N 1.339 121.572 120.200 0.054 0.000 2.374 204 E HA 0.454 4.808 4.350 0.006 0.000 0.260 204 E C -1.912 174.615 176.600 -0.121 0.000 1.101 204 E CA -1.335 55.091 56.400 0.043 0.000 0.907 204 E CB 0.161 29.965 29.700 0.172 0.000 1.014 204 E HN 0.293 nan 8.360 nan 0.000 0.427 205 P HA 0.046 nan 4.420 nan 0.000 0.271 205 P C -0.478 176.475 177.300 -0.578 0.000 1.244 205 P CA 0.124 62.864 63.100 -0.600 0.000 0.793 205 P CB 0.473 31.495 31.700 -1.129 0.000 0.984 206 K N 0.685 120.812 120.400 -0.455 0.000 2.463 206 K HA 0.465 4.789 4.320 0.006 0.000 0.255 206 K C -1.063 175.338 176.600 -0.331 0.000 0.942 206 K CA -0.369 55.724 56.287 -0.323 0.000 0.814 206 K CB 0.866 33.288 32.500 -0.130 0.000 1.122 206 K HN 0.284 nan 8.250 nan 0.000 0.425 207 S N 2.878 118.213 115.700 -0.607 0.000 2.549 207 S HA 0.540 5.014 4.470 0.006 0.000 0.297 207 S C -1.506 172.703 174.600 -0.652 0.000 1.115 207 S CA -0.588 57.273 58.200 -0.565 0.000 1.059 207 S CB 0.496 63.182 63.200 -0.856 0.000 1.046 207 S HN 0.483 nan 8.310 nan 0.000 0.506 208 W N 1.572 122.579 121.300 -0.488 0.000 2.819 208 W HA 0.573 5.235 4.660 0.005 0.000 0.337 208 W C -1.235 175.045 176.519 -0.398 0.000 1.077 208 W CA -0.612 56.559 57.345 -0.289 0.000 1.226 208 W CB 0.755 30.196 29.460 -0.032 0.000 1.419 208 W HN 0.548 nan 8.180 nan 0.000 0.502 209 Y N 1.389 121.778 120.300 0.148 0.000 2.446 209 Y HA 0.651 5.205 4.550 0.006 0.000 0.338 209 Y C 0.371 176.497 175.900 0.376 0.000 1.055 209 Y CA -0.891 57.363 58.100 0.256 0.000 1.101 209 Y CB 2.459 40.981 38.460 0.105 0.000 1.221 209 Y HN 0.246 nan 8.280 nan 0.000 0.460 210 S N 1.178 117.312 115.700 0.723 0.000 2.546 210 S HA 0.753 5.227 4.470 0.006 0.000 0.274 210 S C -1.890 173.099 174.600 0.648 0.000 1.121 210 S CA -0.596 58.002 58.200 0.664 0.000 0.887 210 S CB 1.167 64.634 63.200 0.444 0.000 1.094 210 S HN 0.380 nan 8.310 nan 0.000 0.474 211 V N 5.284 125.532 119.914 0.556 0.000 2.448 211 V HA 0.493 4.617 4.120 0.006 0.000 0.295 211 V C -2.344 173.908 176.094 0.263 0.000 1.025 211 V CA -2.075 60.439 62.300 0.357 0.000 0.859 211 V CB 1.717 33.637 31.823 0.163 0.000 0.988 211 V HN 0.736 nan 8.190 nan 0.000 0.431 212 P HA 0.094 nan 4.420 nan 0.000 0.264 212 P C -2.076 175.258 177.300 0.058 0.000 1.183 212 P CA -0.830 62.355 63.100 0.141 0.000 0.763 212 P CB 0.155 31.957 31.700 0.171 0.000 0.807 213 P HA -0.253 nan 4.420 nan 0.000 0.218 213 P C 1.237 178.367 177.300 -0.285 0.000 1.152 213 P CA 1.640 64.700 63.100 -0.066 0.000 0.857 213 P CB -0.297 31.417 31.700 0.023 0.000 0.787 214 E N -1.995 118.041 120.200 -0.273 0.000 2.418 214 E HA -0.177 4.177 4.350 0.006 0.000 0.197 214 E C 0.857 177.241 176.600 -0.360 0.000 1.026 214 E CA 0.917 57.133 56.400 -0.307 0.000 0.862 214 E CB -0.673 28.867 29.700 -0.267 0.000 0.799 214 E HN 0.449 nan 8.360 nan 0.000 0.518 215 H N -0.206 118.882 119.070 0.030 0.000 2.672 215 H HA 0.232 4.791 4.556 0.006 0.000 0.277 215 H C 1.790 177.138 175.328 0.033 0.000 1.074 215 H CA 0.445 56.517 56.048 0.040 0.000 1.173 215 H CB 0.885 30.668 29.762 0.034 0.000 1.558 215 H HN 0.315 nan 8.280 nan 0.000 0.539 216 G N 1.448 110.330 108.800 0.137 0.000 2.442 216 G HA2 -0.285 3.679 3.960 0.006 0.000 0.219 216 G HA3 -0.285 3.679 3.960 0.006 0.000 0.219 216 G C 1.846 176.840 174.900 0.158 0.000 1.141 216 G CA 0.564 45.729 45.100 0.108 0.000 0.763 216 G HN 0.184 nan 8.290 nan 0.000 0.554 217 K N 0.099 120.668 120.400 0.281 0.000 2.147 217 K HA 0.024 4.348 4.320 0.006 0.000 0.205 217 K C 2.433 179.070 176.600 0.061 0.000 1.049 217 K CA 0.848 57.256 56.287 0.201 0.000 0.936 217 K CB -0.202 32.406 32.500 0.180 0.000 0.722 217 K HN 0.310 nan 8.250 nan 0.000 0.446 218 R N 0.125 120.654 120.500 0.047 0.000 2.090 218 R HA -0.008 4.336 4.340 0.006 0.000 0.228 218 R C 2.044 178.280 176.300 -0.106 0.000 1.110 218 R CA 0.788 56.884 56.100 -0.005 0.000 0.973 218 R CB -0.215 30.113 30.300 0.046 0.000 0.869 218 R HN 0.206 nan 8.270 nan 0.000 0.440 219 L N 1.304 122.420 121.223 -0.178 0.000 2.046 219 L HA -0.169 4.174 4.340 0.006 0.000 0.208 219 L C 1.595 178.240 176.870 -0.375 0.000 1.077 219 L CA 1.923 56.541 54.840 -0.370 0.000 0.747 219 L CB -0.433 41.264 42.059 -0.604 0.000 0.896 219 L HN 0.335 nan 8.230 nan 0.000 0.432 220 E N -0.425 119.593 120.200 -0.302 0.000 2.051 220 E HA -0.238 4.116 4.350 0.006 0.000 0.192 220 E C 2.182 178.718 176.600 -0.106 0.000 0.991 220 E CA 1.112 57.390 56.400 -0.204 0.000 0.799 220 E CB -0.064 29.606 29.700 -0.049 0.000 0.748 220 E HN 0.500 nan 8.360 nan 0.000 0.449 221 R N 0.412 120.861 120.500 -0.085 0.000 2.091 221 R HA -0.172 4.171 4.340 0.006 0.000 0.238 221 R C 2.505 178.700 176.300 -0.176 0.000 1.136 221 R CA 1.004 57.050 56.100 -0.089 0.000 0.959 221 R CB -0.493 29.764 30.300 -0.071 0.000 0.856 221 R HN 0.128 nan 8.270 nan 0.000 0.437 222 L N 0.948 122.030 121.223 -0.235 0.000 1.989 222 L HA -0.159 4.185 4.340 0.006 0.000 0.211 222 L C 2.362 179.015 176.870 -0.362 0.000 1.071 222 L CA 2.142 56.741 54.840 -0.402 0.000 0.749 222 L CB -0.820 41.042 42.059 -0.328 0.000 0.890 222 L HN 0.158 nan 8.230 nan 0.000 0.431 223 A N -0.587 122.181 122.820 -0.085 0.000 1.892 223 A HA -0.304 4.020 4.320 0.006 0.000 0.218 223 A C 2.339 180.179 177.584 0.427 0.000 1.188 223 A CA 2.388 54.579 52.037 0.257 0.000 0.631 223 A CB -0.659 18.406 19.000 0.108 0.000 0.822 223 A HN 0.537 nan 8.150 nan 0.000 0.447 224 K N -0.897 119.659 120.400 0.260 0.000 2.097 224 K HA -0.067 4.256 4.320 0.006 0.000 0.206 224 K C 2.028 178.644 176.600 0.026 0.000 1.049 224 K CA 1.068 57.504 56.287 0.249 0.000 0.933 224 K CB -0.410 32.195 32.500 0.175 0.000 0.717 224 K HN 0.487 nan 8.250 nan 0.000 0.442 225 G N -0.094 108.611 108.800 -0.158 0.000 2.421 225 G HA2 -0.173 3.790 3.960 0.006 0.000 0.217 225 G HA3 -0.173 3.790 3.960 0.006 0.000 0.217 225 G C 1.242 175.951 174.900 -0.318 0.000 1.143 225 G CA 0.338 45.265 45.100 -0.288 0.000 0.784 225 G HN 0.193 nan 8.290 nan 0.000 0.541 226 F N -0.790 119.028 119.950 -0.220 0.000 2.270 226 F HA 0.284 4.814 4.527 0.006 0.000 0.295 226 F C 0.633 176.029 175.800 -0.673 0.000 1.087 226 F CA 0.031 57.737 58.000 -0.490 0.000 1.365 226 F CB 0.242 38.839 39.000 -0.671 0.000 1.056 226 F HN -0.035 nan 8.300 nan 0.000 0.506 227 F N 0.863 120.840 119.950 0.046 0.000 2.471 227 F HA 0.302 4.834 4.527 0.008 0.000 0.318 227 F C -1.861 173.780 175.800 -0.265 0.000 1.308 227 F CA -2.142 55.762 58.000 -0.160 0.000 1.162 227 F CB 0.125 38.923 39.000 -0.337 0.000 1.383 227 F HN -0.214 nan 8.300 nan 0.000 0.552 228 P HA -0.020 nan 4.420 nan 0.000 0.225 228 P C 1.680 178.944 177.300 -0.061 0.000 1.156 228 P CA 0.959 64.027 63.100 -0.054 0.000 0.787 228 P CB 0.380 32.053 31.700 -0.045 0.000 0.802 229 G N 0.132 108.898 108.800 -0.057 0.000 2.394 229 G HA2 -0.175 3.789 3.960 0.006 0.000 0.215 229 G HA3 -0.175 3.789 3.960 0.006 0.000 0.215 229 G C 1.775 176.625 174.900 -0.083 0.000 1.165 229 G CA 0.596 45.670 45.100 -0.043 0.000 0.784 229 G HN 0.184 nan 8.290 nan 0.000 0.535 230 S N 0.991 116.574 115.700 -0.195 0.000 2.370 230 S HA -0.095 4.379 4.470 0.006 0.000 0.226 230 S C 2.754 177.152 174.600 -0.337 0.000 1.033 230 S CA 1.363 59.329 58.200 -0.390 0.000 1.011 230 S CB -0.365 62.270 63.200 -0.942 0.000 0.852 230 S HN 0.568 nan 8.310 nan 0.000 0.457 231 A N 1.596 124.228 122.820 -0.313 0.000 2.015 231 A HA -0.178 4.146 4.320 0.006 0.000 0.219 231 A C 2.099 179.714 177.584 0.052 0.000 1.163 231 A CA 1.532 53.584 52.037 0.024 0.000 0.646 231 A CB -0.612 18.442 19.000 0.090 0.000 0.806 231 A HN 0.758 nan 8.150 nan 0.000 0.448 232 Q N -1.403 118.402 119.800 0.008 0.000 2.172 232 Q HA -0.013 4.331 4.340 0.006 0.000 0.200 232 Q C 1.770 177.797 176.000 0.046 0.000 0.964 232 Q CA 1.729 57.548 55.803 0.028 0.000 0.855 232 Q CB -0.357 28.389 28.738 0.014 0.000 0.918 232 Q HN 0.377 nan 8.270 nan 0.000 0.444 233 S N -0.713 115.016 115.700 0.048 0.000 2.496 233 S HA 0.102 4.576 4.470 0.006 0.000 0.224 233 S C 0.125 174.797 174.600 0.120 0.000 0.996 233 S CA 0.151 58.397 58.200 0.076 0.000 0.927 233 S CB 0.314 63.559 63.200 0.076 0.000 0.774 233 S HN 0.509 nan 8.310 nan 0.000 0.524 234 C N 0.806 120.189 119.300 0.139 0.000 2.811 234 C HA 0.593 5.057 4.460 0.006 0.000 0.352 234 C C 1.019 176.108 174.990 0.165 0.000 1.098 234 C CA -0.243 58.875 59.018 0.168 0.000 1.295 234 C CB 0.807 28.678 27.740 0.218 0.000 1.758 234 C HN 0.459 nan 8.230 nan 0.000 0.488 235 E N 1.982 122.260 120.200 0.129 0.000 2.401 235 E HA 0.264 4.618 4.350 0.006 0.000 0.199 235 E C 0.862 177.525 176.600 0.106 0.000 1.023 235 E CA 1.419 57.887 56.400 0.113 0.000 0.859 235 E CB 0.062 29.816 29.700 0.089 0.000 0.780 235 E HN 1.652 nan 8.360 nan 0.000 0.523 236 A N -0.377 122.494 122.820 0.086 0.000 3.415 236 A HA 0.517 4.841 4.320 0.006 0.000 0.244 236 A C 0.827 178.331 177.584 -0.132 0.000 0.988 236 A CA 0.071 52.113 52.037 0.009 0.000 0.991 236 A CB -0.973 18.060 19.000 0.055 0.000 1.240 236 A HN 0.634 nan 8.150 nan 0.000 0.541 237 F N -0.620 119.198 119.950 -0.220 0.000 2.269 237 F HA -0.065 4.466 4.527 0.006 0.000 0.301 237 F C 1.165 176.685 175.800 -0.466 0.000 1.082 237 F CA 1.297 58.948 58.000 -0.581 0.000 1.360 237 F CB -0.593 38.213 39.000 -0.324 0.000 1.041 237 F HN 0.268 nan 8.300 nan 0.000 0.512 238 L N 0.551 121.262 121.223 -0.853 0.000 2.261 238 L HA -0.128 4.216 4.340 0.006 0.000 0.216 238 L C 2.535 179.363 176.870 -0.070 0.000 1.114 238 L CA 1.071 55.658 54.840 -0.422 0.000 0.777 238 L CB -0.714 41.158 42.059 -0.311 0.000 0.910 238 L HN 0.167 nan 8.230 nan 0.000 0.440 239 R N -0.769 119.695 120.500 -0.060 0.000 2.237 239 R HA -0.107 4.237 4.340 0.006 0.000 0.219 239 R C 1.784 178.184 176.300 0.167 0.000 1.080 239 R CA 0.760 56.908 56.100 0.081 0.000 0.995 239 R CB -0.412 29.949 30.300 0.102 0.000 0.875 239 R HN 0.606 nan 8.270 nan 0.000 0.462 240 H N 0.698 119.804 119.070 0.060 0.000 2.521 240 H HA 0.030 4.590 4.556 0.007 0.000 0.286 240 H C 0.204 175.543 175.328 0.019 0.000 1.034 240 H CA 0.042 56.117 56.048 0.045 0.000 1.278 240 H CB 0.128 29.925 29.762 0.059 0.000 1.386 240 H HN -0.021 nan 8.280 nan 0.000 0.567 241 K N -0.501 119.982 120.400 0.139 0.000 3.150 241 K HA -0.222 4.102 4.320 0.006 0.000 0.267 241 K C 0.112 176.752 176.600 0.066 0.000 1.028 241 K CA 0.470 56.803 56.287 0.078 0.000 0.753 241 K CB -0.999 31.495 32.500 -0.010 0.000 1.288 241 K HN 0.421 nan 8.250 nan 0.000 0.473 242 M N -0.937 118.698 119.600 0.058 0.000 2.306 242 M HA 0.022 4.506 4.480 0.006 0.000 0.292 242 M C -0.107 176.182 176.300 -0.018 0.000 1.018 242 M CA 0.257 55.547 55.300 -0.016 0.000 1.007 242 M CB 1.257 33.800 32.600 -0.095 0.000 1.510 242 M HN -0.001 nan 8.290 nan 0.000 0.537 243 T N 2.618 117.190 114.554 0.031 0.000 2.743 243 T HA 0.604 4.958 4.350 0.006 0.000 0.292 243 T C -0.409 174.438 174.700 0.245 0.000 0.972 243 T CA -0.242 61.872 62.100 0.024 0.000 0.967 243 T CB 0.940 69.768 68.868 -0.067 0.000 0.926 243 T HN 0.092 nan 8.240 nan 0.000 0.459 244 L N 4.587 126.010 121.223 0.334 0.000 2.329 244 L HA 0.692 5.036 4.340 0.006 0.000 0.279 244 L C -0.664 176.568 176.870 0.603 0.000 1.014 244 L CA -1.160 53.982 54.840 0.504 0.000 0.814 244 L CB 1.408 43.740 42.059 0.456 0.000 1.257 244 L HN 0.374 nan 8.230 nan 0.000 0.424 245 I N 1.296 122.256 120.570 0.649 0.000 2.607 245 I HA 0.247 4.421 4.170 0.006 0.000 0.290 245 I C 0.079 176.193 176.117 -0.005 0.000 1.129 245 I CA -0.479 60.993 61.300 0.286 0.000 1.042 245 I CB 2.043 40.083 38.000 0.067 0.000 1.242 245 I HN 0.651 nan 8.210 nan 0.000 0.421 246 S N 6.590 121.977 115.700 -0.521 0.000 2.601 246 S HA 0.458 4.932 4.470 0.006 0.000 0.271 246 S C -1.593 172.494 174.600 -0.854 0.000 1.305 246 S CA -0.873 56.496 58.200 -1.385 0.000 1.022 246 S CB 1.285 63.718 63.200 -1.279 0.000 0.940 246 S HN 0.556 nan 8.310 nan 0.000 0.525 247 P HA -0.114 nan 4.420 nan 0.000 0.218 247 P C 1.516 178.600 177.300 -0.360 0.000 1.148 247 P CA 0.987 63.633 63.100 -0.757 0.000 0.822 247 P CB -0.061 31.432 31.700 -0.345 0.000 0.784 248 L N -2.069 118.974 121.223 -0.300 0.000 2.141 248 L HA -0.125 4.219 4.340 0.006 0.000 0.209 248 L C 2.694 179.507 176.870 -0.096 0.000 1.094 248 L CA 1.089 55.854 54.840 -0.126 0.000 0.763 248 L CB -0.640 41.352 42.059 -0.111 0.000 0.908 248 L HN -0.020 nan 8.230 nan 0.000 0.437 249 M N -0.413 119.089 119.600 -0.164 0.000 2.193 249 M HA -0.078 4.406 4.480 0.006 0.000 0.265 249 M C 2.079 178.416 176.300 0.062 0.000 1.071 249 M CA 1.639 56.924 55.300 -0.024 0.000 1.140 249 M CB -0.378 32.138 32.600 -0.139 0.000 1.369 249 M HN 0.040 nan 8.290 nan 0.000 0.423 250 L N -0.514 120.632 121.223 -0.128 0.000 2.013 250 L HA -0.290 4.054 4.340 0.006 0.000 0.212 250 L C 2.460 179.384 176.870 0.091 0.000 1.073 250 L CA 1.736 56.513 54.840 -0.104 0.000 0.753 250 L CB -0.984 40.834 42.059 -0.403 0.000 0.890 250 L HN 0.322 nan 8.230 nan 0.000 0.432 251 K N 0.849 121.335 120.400 0.145 0.000 2.057 251 K HA -0.253 4.071 4.320 0.006 0.000 0.207 251 K C 2.267 178.910 176.600 0.071 0.000 1.049 251 K CA 1.663 58.064 56.287 0.190 0.000 0.931 251 K CB -0.036 32.597 32.500 0.221 0.000 0.714 251 K HN 0.108 nan 8.250 nan 0.000 0.440 252 K N -0.384 120.030 120.400 0.024 0.000 2.063 252 K HA -0.186 4.138 4.320 0.006 0.000 0.208 252 K C 1.248 177.712 176.600 -0.227 0.000 1.048 252 K CA 1.680 57.898 56.287 -0.115 0.000 0.928 252 K CB -0.125 32.281 32.500 -0.157 0.000 0.713 252 K HN 0.235 nan 8.250 nan 0.000 0.442 253 Y N -0.021 120.279 120.300 -0.000 0.000 2.461 253 Y HA 0.210 4.764 4.550 0.007 0.000 0.277 253 Y C 0.958 176.842 175.900 -0.026 0.000 1.182 253 Y CA 0.345 58.439 58.100 -0.011 0.000 1.276 253 Y CB 0.732 39.191 38.460 -0.002 0.000 1.087 253 Y HN 0.341 nan 8.280 nan 0.000 0.519 254 G N 1.344 110.187 108.800 0.071 0.000 2.295 254 G HA2 -0.317 3.647 3.960 0.006 0.000 0.287 254 G HA3 -0.317 3.647 3.960 0.006 0.000 0.287 254 G C -0.325 174.586 174.900 0.018 0.000 1.055 254 G CA -0.033 45.086 45.100 0.033 0.000 0.922 254 G HN 0.282 nan 8.290 nan 0.000 0.503 255 I N 1.155 121.755 120.570 0.051 0.000 2.352 255 I HA 0.331 4.505 4.170 0.006 0.000 0.290 255 I C -1.695 174.481 176.117 0.098 0.000 1.036 255 I CA -2.365 58.942 61.300 0.012 0.000 1.336 255 I CB 1.158 39.126 38.000 -0.053 0.000 1.407 255 I HN -0.101 nan 8.210 nan 0.000 0.497 256 P HA 0.175 nan 4.420 nan 0.000 0.264 256 P C -0.974 176.460 177.300 0.223 0.000 1.193 256 P CA 0.164 63.259 63.100 -0.009 0.000 0.763 256 P CB 0.236 31.794 31.700 -0.236 0.000 0.810 257 F N 0.285 120.285 119.950 0.082 0.000 2.713 257 F HA 0.773 5.304 4.527 0.006 0.000 0.311 257 F C -1.597 174.325 175.800 0.203 0.000 1.141 257 F CA -1.059 57.051 58.000 0.183 0.000 0.939 257 F CB 1.490 40.635 39.000 0.241 0.000 1.325 257 F HN 0.096 nan 8.300 nan 0.000 0.453 258 D N 0.419 120.992 120.400 0.288 0.000 2.559 258 D HA 0.528 5.172 4.640 0.006 0.000 0.250 258 D C -1.758 174.789 176.300 0.411 0.000 1.135 258 D CA -0.539 53.548 54.000 0.145 0.000 0.955 258 D CB 2.639 43.502 40.800 0.105 0.000 1.442 258 D HN 0.805 nan 8.370 nan 0.000 0.471 259 K N -0.437 120.128 120.400 0.275 0.000 2.443 259 K HA 0.820 5.144 4.320 0.006 0.000 0.251 259 K C -1.474 175.197 176.600 0.117 0.000 0.972 259 K CA -1.042 55.370 56.287 0.209 0.000 0.833 259 K CB 2.679 35.298 32.500 0.200 0.000 1.317 259 K HN 0.154 nan 8.250 nan 0.000 0.441 260 V N 0.506 120.460 119.914 0.068 0.000 3.077 260 V HA 0.401 4.525 4.120 0.006 0.000 0.299 260 V C -1.727 174.396 176.094 0.049 0.000 1.276 260 V CA -0.275 62.063 62.300 0.064 0.000 0.993 260 V CB 2.720 34.561 31.823 0.030 0.000 1.076 260 V HN 0.971 nan 8.190 nan 0.000 0.434 261 T N 5.173 119.753 114.554 0.043 0.000 2.779 261 T HA 0.403 4.757 4.350 0.006 0.000 0.280 261 T C -0.626 174.047 174.700 -0.044 0.000 0.987 261 T CA -0.129 61.941 62.100 -0.051 0.000 0.966 261 T CB 1.284 70.068 68.868 -0.141 0.000 0.933 261 T HN 0.772 nan 8.240 nan 0.000 0.442 262 Q N 3.163 122.937 119.800 -0.044 0.000 2.274 262 Q HA 0.215 4.559 4.340 0.006 0.000 0.256 262 Q C -0.344 175.566 176.000 -0.150 0.000 0.927 262 Q CA -0.404 55.353 55.803 -0.077 0.000 0.939 262 Q CB 0.705 29.449 28.738 0.010 0.000 1.201 262 Q HN 0.583 nan 8.270 nan 0.000 0.426 263 E N 1.562 121.692 120.200 -0.118 0.000 2.239 263 E HA 0.448 4.802 4.350 0.006 0.000 0.261 263 E C -0.722 175.777 176.600 -0.169 0.000 1.016 263 E CA -0.738 55.592 56.400 -0.118 0.000 0.882 263 E CB 1.129 30.819 29.700 -0.016 0.000 1.190 263 E HN 0.753 nan 8.360 nan 0.000 0.415 264 A N 0.021 122.745 122.820 -0.160 0.000 2.540 264 A HA 0.382 4.706 4.320 0.006 0.000 0.239 264 A C 1.100 178.560 177.584 -0.206 0.000 1.061 264 A CA 0.965 52.866 52.037 -0.226 0.000 0.758 264 A CB -0.545 18.383 19.000 -0.119 0.000 0.991 264 A HN 0.803 nan 8.150 nan 0.000 0.502 265 G N 1.466 110.040 108.800 -0.377 0.000 2.176 265 G HA2 -0.164 3.800 3.960 0.006 0.000 0.232 265 G HA3 -0.164 3.800 3.960 0.006 0.000 0.232 265 G C -0.129 174.717 174.900 -0.090 0.000 0.986 265 G CA 0.405 45.422 45.100 -0.139 0.000 0.643 265 G HN 0.882 nan 8.290 nan 0.000 0.522 266 E N -0.659 119.353 120.200 -0.314 0.000 2.227 266 E HA 0.667 5.021 4.350 0.006 0.000 0.268 266 E C -0.815 175.657 176.600 -0.213 0.000 0.907 266 E CA -0.928 55.384 56.400 -0.146 0.000 0.786 266 E CB 1.344 30.981 29.700 -0.105 0.000 1.191 266 E HN 0.116 nan 8.360 nan 0.000 0.411 267 F N 1.608 121.623 119.950 0.108 0.000 2.399 267 F HA 0.389 4.919 4.527 0.005 0.000 0.334 267 F C 0.286 176.088 175.800 0.004 0.000 1.097 267 F CA -0.717 57.386 58.000 0.172 0.000 1.076 267 F CB 0.895 40.092 39.000 0.328 0.000 1.162 267 F HN 0.129 nan 8.300 nan 0.000 0.495 268 M N 3.877 123.537 119.600 0.100 0.000 2.383 268 M HA 0.471 4.955 4.480 0.006 0.000 0.325 268 M C -1.014 175.241 176.300 -0.074 0.000 1.092 268 M CA -0.844 54.333 55.300 -0.204 0.000 0.961 268 M CB 1.893 33.974 32.600 -0.864 0.000 1.672 268 M HN 0.380 nan 8.290 nan 0.000 0.438 269 I N 1.707 122.214 120.570 -0.104 0.000 2.406 269 I HA 0.433 4.607 4.170 0.006 0.000 0.290 269 I C 0.340 176.246 176.117 -0.352 0.000 0.999 269 I CA -0.234 60.980 61.300 -0.144 0.000 1.124 269 I CB 2.167 40.087 38.000 -0.135 0.000 1.289 269 I HN 0.741 nan 8.210 nan 0.000 0.441 270 T N 3.168 117.490 114.554 -0.386 0.000 2.859 270 T HA 0.696 5.050 4.350 0.006 0.000 0.281 270 T C -0.506 173.871 174.700 -0.539 0.000 1.005 270 T CA -0.449 61.413 62.100 -0.396 0.000 1.025 270 T CB 0.770 69.336 68.868 -0.503 0.000 0.977 270 T HN 0.121 nan 8.240 nan 0.000 0.458 271 F N 2.070 121.882 119.950 -0.230 0.000 2.440 271 F HA 0.533 5.065 4.527 0.009 0.000 0.328 271 F C -2.091 173.361 175.800 -0.581 0.000 1.070 271 F CA -2.726 54.985 58.000 -0.481 0.000 1.011 271 F CB 0.940 39.783 39.000 -0.262 0.000 1.226 271 F HN 0.384 nan 8.300 nan 0.000 0.491 272 P HA -0.113 nan 4.420 nan 0.000 0.260 272 P C -0.513 176.557 177.300 -0.383 0.000 1.172 272 P CA 0.843 63.548 63.100 -0.657 0.000 0.760 272 P CB -0.142 30.878 31.700 -1.134 0.000 0.773 273 Y N 1.561 121.693 120.300 -0.279 0.000 4.490 273 Y HA -0.228 4.326 4.550 0.006 0.000 0.233 273 Y C 0.635 176.456 175.900 -0.132 0.000 1.101 273 Y CA 1.312 59.323 58.100 -0.148 0.000 2.010 273 Y CB -1.670 36.848 38.460 0.097 0.000 1.622 273 Y HN 0.481 nan 8.280 nan 0.000 0.675 274 G N 0.990 109.706 108.800 -0.140 0.000 2.350 274 G HA2 0.374 4.338 3.960 0.006 0.000 0.306 274 G HA3 0.374 4.338 3.960 0.006 0.000 0.306 274 G C -0.785 174.139 174.900 0.039 0.000 1.094 274 G CA -0.373 44.720 45.100 -0.011 0.000 0.953 274 G HN 0.312 nan 8.290 nan 0.000 0.420 275 Y N 3.575 123.916 120.300 0.068 0.000 2.442 275 Y HA 0.254 4.808 4.550 0.007 0.000 0.330 275 Y C 1.265 177.470 175.900 0.508 0.000 1.129 275 Y CA 0.281 58.488 58.100 0.178 0.000 1.365 275 Y CB 0.687 39.202 38.460 0.092 0.000 1.233 275 Y HN 0.668 nan 8.280 nan 0.000 0.529 276 H N 1.061 120.374 119.070 0.405 0.000 3.016 276 H HA 0.927 5.486 4.556 0.005 0.000 0.362 276 H C -1.596 173.609 175.328 -0.204 0.000 1.233 276 H CA -1.364 54.815 56.048 0.218 0.000 1.124 276 H CB 1.336 31.301 29.762 0.338 0.000 1.850 276 H HN 0.668 nan 8.280 nan 0.000 0.549 277 A N 0.058 122.547 122.820 -0.551 0.000 2.581 277 A HA 0.884 5.208 4.320 0.006 0.000 0.290 277 A C -0.471 176.387 177.584 -1.210 0.000 1.119 277 A CA -0.281 51.160 52.037 -0.993 0.000 0.670 277 A CB 1.658 19.650 19.000 -1.680 0.000 1.280 277 A HN 1.505 nan 8.150 nan 0.000 0.425 278 G N -1.650 106.109 108.800 -1.735 0.000 2.317 278 G HA2 0.699 4.663 3.960 0.006 0.000 0.293 278 G HA3 0.699 4.663 3.960 0.006 0.000 0.293 278 G C -1.340 172.843 174.900 -1.196 0.000 1.287 278 G CA 0.245 44.470 45.100 -1.457 0.000 0.850 278 G HN 2.195 nan 8.290 nan 0.000 0.515 279 F N -1.423 117.984 119.950 -0.906 0.000 2.693 279 F HA 0.727 5.257 4.527 0.006 0.000 0.309 279 F C -1.115 174.440 175.800 -0.407 0.000 1.129 279 F CA -1.627 55.922 58.000 -0.751 0.000 0.948 279 F CB 1.057 39.248 39.000 -1.348 0.000 1.315 279 F HN 0.388 nan 8.300 nan 0.000 0.447 280 N N 0.924 119.552 118.700 -0.121 0.000 2.498 280 N HA 0.175 4.919 4.740 0.006 0.000 0.287 280 N C 0.060 175.770 175.510 0.333 0.000 1.097 280 N CA -0.377 52.679 53.050 0.010 0.000 0.973 280 N CB 1.011 39.463 38.487 -0.057 0.000 1.153 280 N HN 0.745 nan 8.380 nan 0.000 0.472 281 H N 0.212 119.356 119.070 0.123 0.000 2.512 281 H HA 0.266 4.826 4.556 0.006 0.000 0.279 281 H C 1.214 176.784 175.328 0.403 0.000 0.999 281 H CA 0.481 56.721 56.048 0.319 0.000 1.283 281 H CB 0.356 30.157 29.762 0.066 0.000 1.421 281 H HN 0.757 nan 8.280 nan 0.000 0.554 282 G N -1.390 107.664 108.800 0.424 0.000 2.342 282 G HA2 0.178 4.142 3.960 0.006 0.000 0.297 282 G HA3 0.178 4.142 3.960 0.006 0.000 0.297 282 G C -1.550 173.556 174.900 0.343 0.000 1.313 282 G CA -1.004 44.330 45.100 0.389 0.000 0.830 282 G HN 0.068 nan 8.290 nan 0.000 0.506 283 F N 2.643 122.742 119.950 0.248 0.000 2.571 283 F HA 0.476 5.004 4.527 0.002 0.000 0.384 283 F C 0.348 176.318 175.800 0.283 0.000 1.058 283 F CA -0.217 57.960 58.000 0.295 0.000 1.200 283 F CB 0.026 39.195 39.000 0.281 0.000 1.077 283 F HN 0.816 nan 8.300 nan 0.000 0.558 284 N N 4.346 122.793 118.700 -0.423 0.000 3.106 284 N HA 0.435 5.179 4.740 0.006 0.000 0.253 284 N C -2.032 173.054 175.510 -0.707 0.000 1.506 284 N CA -0.896 51.833 53.050 -0.534 0.000 0.876 284 N CB 1.378 39.687 38.487 -0.297 0.000 1.452 284 N HN 0.651 nan 8.380 nan 0.000 0.542 285 C N 0.295 118.963 119.300 -1.054 0.000 2.516 285 C HA 0.923 5.387 4.460 0.006 0.000 0.338 285 C C -1.026 173.545 174.990 -0.699 0.000 1.132 285 C CA -0.057 58.313 59.018 -1.081 0.000 1.310 285 C CB -0.145 26.619 27.740 -1.627 0.000 1.898 285 C HN 0.960 nan 8.230 nan 0.000 0.452 286 A N 4.320 126.905 122.820 -0.391 0.000 2.350 286 A HA 0.828 5.152 4.320 0.006 0.000 0.324 286 A C -0.920 176.697 177.584 0.054 0.000 1.118 286 A CA -0.393 51.554 52.037 -0.151 0.000 0.783 286 A CB 1.140 20.074 19.000 -0.111 0.000 1.236 286 A HN 0.910 nan 8.150 nan 0.000 0.457 287 E N 0.822 121.136 120.200 0.190 0.000 2.183 287 E HA 0.636 4.990 4.350 0.006 0.000 0.271 287 E C -0.872 175.896 176.600 0.281 0.000 0.919 287 E CA -0.321 56.263 56.400 0.307 0.000 0.781 287 E CB 1.455 31.470 29.700 0.525 0.000 1.140 287 E HN 0.592 nan 8.360 nan 0.000 0.402 288 S N 2.200 118.074 115.700 0.289 0.000 2.556 288 S HA 0.681 5.155 4.470 0.006 0.000 0.271 288 S C -1.412 173.281 174.600 0.155 0.000 1.135 288 S CA -0.342 57.996 58.200 0.231 0.000 0.858 288 S CB 2.081 65.418 63.200 0.228 0.000 1.114 288 S HN 0.538 nan 8.310 nan 0.000 0.468 289 T N 1.982 116.589 114.554 0.089 0.000 2.718 289 T HA 0.440 4.794 4.350 0.006 0.000 0.306 289 T C -1.588 173.127 174.700 0.024 0.000 1.485 289 T CA -0.632 61.469 62.100 0.001 0.000 0.997 289 T CB 0.982 69.817 68.868 -0.054 0.000 1.504 289 T HN 0.715 nan 8.240 nan 0.000 0.497 290 N N 0.112 118.789 118.700 -0.039 0.000 2.482 290 N HA 0.830 5.574 4.740 0.006 0.000 0.279 290 N C -1.010 174.486 175.510 -0.023 0.000 1.182 290 N CA -0.558 52.441 53.050 -0.086 0.000 0.969 290 N CB 0.981 39.368 38.487 -0.167 0.000 1.201 290 N HN 0.540 nan 8.380 nan 0.000 0.523 291 F N -1.824 117.990 119.950 -0.227 0.000 2.741 291 F HA 0.843 5.372 4.527 0.004 0.000 0.313 291 F C -1.791 173.796 175.800 -0.354 0.000 1.153 291 F CA -1.264 56.571 58.000 -0.276 0.000 0.931 291 F CB 0.790 39.648 39.000 -0.236 0.000 1.335 291 F HN 0.460 nan 8.300 nan 0.000 0.460 292 A N 0.788 123.467 122.820 -0.235 0.000 2.454 292 A HA 0.907 5.231 4.320 0.006 0.000 0.302 292 A C -0.600 176.898 177.584 -0.143 0.000 1.079 292 A CA -0.186 51.628 52.037 -0.370 0.000 0.731 292 A CB 1.509 20.180 19.000 -0.547 0.000 1.299 292 A HN 1.476 nan 8.150 nan 0.000 0.413 293 T N -1.828 112.709 114.554 -0.030 0.000 2.858 293 T HA 0.495 4.849 4.350 0.006 0.000 0.285 293 T C 0.860 175.581 174.700 0.035 0.000 1.052 293 T CA -0.678 61.397 62.100 -0.043 0.000 1.009 293 T CB 1.198 70.001 68.868 -0.107 0.000 1.241 293 T HN 0.552 nan 8.240 nan 0.000 0.542 294 R N -0.308 120.131 120.500 -0.102 0.000 2.105 294 R HA -0.038 4.306 4.340 0.006 0.000 0.239 294 R C 2.621 178.905 176.300 -0.026 0.000 1.135 294 R CA 1.340 57.342 56.100 -0.163 0.000 0.967 294 R CB -0.287 29.905 30.300 -0.179 0.000 0.861 294 R HN 0.588 nan 8.270 nan 0.000 0.442 295 R N -0.072 120.466 120.500 0.064 0.000 2.152 295 R HA -0.189 4.155 4.340 0.006 0.000 0.232 295 R C 1.899 178.333 176.300 0.223 0.000 1.117 295 R CA 1.410 57.581 56.100 0.119 0.000 0.981 295 R CB -0.215 30.161 30.300 0.127 0.000 0.870 295 R HN 0.349 nan 8.270 nan 0.000 0.451 296 W N 0.964 122.325 121.300 0.101 0.000 2.425 296 W HA -0.074 4.592 4.660 0.010 0.000 0.277 296 W C 1.240 177.778 176.519 0.032 0.000 1.231 296 W CA 0.783 58.169 57.345 0.068 0.000 1.248 296 W CB -0.138 29.334 29.460 0.020 0.000 1.117 296 W HN -0.011 nan 8.180 nan 0.000 0.568 297 I N 0.877 121.175 120.570 -0.454 0.000 2.151 297 I HA -0.339 3.835 4.170 0.006 0.000 0.243 297 I C 2.421 178.101 176.117 -0.729 0.000 1.080 297 I CA 2.071 62.861 61.300 -0.848 0.000 1.339 297 I CB -0.721 37.049 38.000 -0.384 0.000 1.039 297 I HN -0.031 nan 8.210 nan 0.000 0.409 298 E N 0.594 120.540 120.200 -0.424 0.000 2.085 298 E HA -0.234 4.120 4.350 0.006 0.000 0.194 298 E C 2.030 178.380 176.600 -0.416 0.000 0.994 298 E CA 1.717 57.889 56.400 -0.381 0.000 0.801 298 E CB -0.356 29.137 29.700 -0.345 0.000 0.743 298 E HN 0.483 nan 8.360 nan 0.000 0.453 299 Y N -0.474 119.573 120.300 -0.421 0.000 2.165 299 Y HA -0.118 4.436 4.550 0.007 0.000 0.286 299 Y C 2.381 178.062 175.900 -0.365 0.000 1.155 299 Y CA 1.406 59.317 58.100 -0.316 0.000 1.164 299 Y CB -0.843 37.516 38.460 -0.168 0.000 0.978 299 Y HN 0.195 nan 8.280 nan 0.000 0.513 300 G N 0.019 108.432 108.800 -0.644 0.000 2.440 300 G HA2 -0.255 3.709 3.960 0.006 0.000 0.218 300 G HA3 -0.255 3.709 3.960 0.006 0.000 0.218 300 G C 1.635 176.402 174.900 -0.221 0.000 1.154 300 G CA 1.021 45.803 45.100 -0.529 0.000 0.767 300 G HN 0.323 nan 8.290 nan 0.000 0.552 301 K N -0.015 120.219 120.400 -0.276 0.000 2.148 301 K HA -0.041 4.282 4.320 0.006 0.000 0.204 301 K C 2.477 179.094 176.600 0.028 0.000 1.050 301 K CA 1.068 57.328 56.287 -0.046 0.000 0.942 301 K CB -0.064 32.378 32.500 -0.095 0.000 0.724 301 K HN 0.375 nan 8.250 nan 0.000 0.446 302 Q N 0.010 119.775 119.800 -0.059 0.000 2.356 302 Q HA 0.160 4.504 4.340 0.006 0.000 0.205 302 Q C 0.125 176.117 176.000 -0.014 0.000 0.901 302 Q CA -0.264 55.508 55.803 -0.052 0.000 0.938 302 Q CB 0.670 29.320 28.738 -0.145 0.000 1.081 302 Q HN 0.164 nan 8.270 nan 0.000 0.517 303 A N 1.354 124.190 122.820 0.027 0.000 2.567 303 A HA 0.155 4.479 4.320 0.006 0.000 0.240 303 A C 0.165 177.801 177.584 0.087 0.000 1.053 303 A CA 0.073 52.162 52.037 0.086 0.000 0.755 303 A CB 0.236 19.322 19.000 0.143 0.000 0.978 303 A HN 0.072 nan 8.150 nan 0.000 0.507 304 V N 5.087 125.059 119.914 0.097 0.000 2.406 304 V HA 0.289 4.413 4.120 0.006 0.000 0.272 304 V C 0.353 176.512 176.094 0.109 0.000 1.043 304 V CA -0.044 62.313 62.300 0.094 0.000 0.915 304 V CB 0.446 32.325 31.823 0.093 0.000 0.988 304 V HN 0.706 nan 8.190 nan 0.000 0.466 305 L N 3.578 124.862 121.223 0.103 0.000 2.358 305 L HA 0.510 4.853 4.340 0.006 0.000 0.268 305 L C 0.443 177.380 176.870 0.111 0.000 1.032 305 L CA -0.550 54.356 54.840 0.110 0.000 0.805 305 L CB 1.501 43.627 42.059 0.112 0.000 1.253 305 L HN 0.639 nan 8.230 nan 0.000 0.452 306 C N 1.055 120.432 119.300 0.128 0.000 2.633 306 C HA 0.071 4.535 4.460 0.006 0.000 0.415 306 C C 1.687 176.763 174.990 0.144 0.000 1.393 306 C CA -0.095 59.020 59.018 0.162 0.000 1.700 306 C CB -0.341 27.543 27.740 0.241 0.000 2.541 306 C HN 0.909 nan 8.230 nan 0.000 0.603 307 S N 2.568 118.354 115.700 0.143 0.000 2.556 307 S HA 0.012 4.486 4.470 0.006 0.000 0.216 307 S C 1.037 175.703 174.600 0.110 0.000 0.970 307 S CA 0.418 58.685 58.200 0.112 0.000 0.912 307 S CB -0.480 62.778 63.200 0.097 0.000 0.790 307 S HN 1.049 nan 8.310 nan 0.000 0.504 308 C N 0.235 119.618 119.300 0.139 0.000 3.545 308 C HA 0.527 4.991 4.460 0.006 0.000 0.368 308 C C 0.727 175.761 174.990 0.073 0.000 1.400 308 C CA -0.850 58.236 59.018 0.113 0.000 1.848 308 C CB -0.543 27.286 27.740 0.148 0.000 2.576 308 C HN 0.315 nan 8.230 nan 0.000 0.683 309 R N 0.503 121.049 120.500 0.076 0.000 2.787 309 R HA 0.678 5.022 4.340 0.006 0.000 0.271 309 R C 0.689 177.021 176.300 0.053 0.000 0.993 309 R CA 0.426 56.550 56.100 0.040 0.000 0.993 309 R CB 1.005 31.311 30.300 0.009 0.000 1.155 309 R HN 0.157 nan 8.270 nan 0.000 0.486 310 K N 0.264 120.689 120.400 0.041 0.000 2.360 310 K HA 0.045 4.369 4.320 0.006 0.000 0.196 310 K C 0.758 177.385 176.600 0.045 0.000 1.049 310 K CA 0.728 57.041 56.287 0.044 0.000 1.049 310 K CB 0.123 nan 32.500 nan 0.000 0.881 310 K HN 0.658 nan 8.250 nan 0.000 0.542 311 D N 0.400 120.824 120.400 0.041 0.000 2.325 311 D HA 0.128 4.772 4.640 0.006 0.000 0.225 311 D C 0.227 176.559 176.300 0.054 0.000 1.096 311 D CA -0.058 53.968 54.000 0.043 0.000 0.844 311 D CB 0.005 40.826 40.800 0.034 0.000 0.925 311 D HN 0.273 nan 8.370 nan 0.000 0.513 312 M N 0.687 120.325 119.600 0.064 0.000 2.241 312 M HA 0.147 4.631 4.480 0.006 0.000 0.335 312 M C 0.063 176.410 176.300 0.078 0.000 1.122 312 M CA -0.565 54.782 55.300 0.078 0.000 1.164 312 M CB 1.386 34.044 32.600 0.097 0.000 1.459 312 M HN -0.296 nan 8.290 nan 0.000 0.461 313 V N 2.801 122.763 119.914 0.080 0.000 2.446 313 V HA 0.320 4.444 4.120 0.006 0.000 0.276 313 V C 0.675 176.828 176.094 0.098 0.000 1.030 313 V CA -0.159 62.188 62.300 0.078 0.000 1.033 313 V CB -0.089 31.772 31.823 0.064 0.000 0.993 313 V HN 0.856 nan 8.190 nan 0.000 0.477 314 K N 5.720 126.182 120.400 0.103 0.000 2.463 314 K HA 0.782 5.106 4.320 0.006 0.000 0.255 314 K C -0.969 175.717 176.600 0.144 0.000 0.942 314 K CA -0.529 55.834 56.287 0.126 0.000 0.814 314 K CB 1.467 34.035 32.500 0.115 0.000 1.122 314 K HN 0.657 nan 8.250 nan 0.000 0.425 315 I N 1.767 122.449 120.570 0.188 0.000 2.354 315 I HA 0.254 4.428 4.170 0.006 0.000 0.292 315 I C 0.825 177.107 176.117 0.275 0.000 0.989 315 I CA -1.033 60.410 61.300 0.238 0.000 1.188 315 I CB 2.103 40.280 38.000 0.295 0.000 1.342 315 I HN 0.698 nan 8.210 nan 0.000 0.457 316 S N 6.273 122.130 115.700 0.261 0.000 2.544 316 S HA 0.064 4.538 4.470 0.006 0.000 0.290 316 S C 1.174 176.001 174.600 0.379 0.000 1.276 316 S CA -0.334 58.037 58.200 0.285 0.000 1.075 316 S CB 0.388 63.727 63.200 0.231 0.000 0.849 316 S HN 0.512 nan 8.310 nan 0.000 0.494 317 M N 3.518 123.355 119.600 0.395 0.000 2.595 317 M HA 0.012 4.496 4.480 0.006 0.000 0.248 317 M C 1.742 178.183 176.300 0.236 0.000 1.119 317 M CA 0.453 55.955 55.300 0.337 0.000 1.079 317 M CB -1.198 31.487 32.600 0.143 0.000 1.472 317 M HN 0.782 nan 8.290 nan 0.000 0.501 318 D N 0.116 120.725 120.400 0.348 0.000 2.123 318 D HA -0.152 4.492 4.640 0.006 0.000 0.196 318 D C 1.897 178.294 176.300 0.163 0.000 0.992 318 D CA 1.188 55.413 54.000 0.374 0.000 0.833 318 D CB 0.441 41.512 40.800 0.451 0.000 0.954 318 D HN 0.188 nan 8.370 nan 0.000 0.455 319 V N -0.045 119.896 119.914 0.045 0.000 2.515 319 V HA -0.205 3.918 4.120 0.006 0.000 0.250 319 V C 1.997 177.961 176.094 -0.217 0.000 1.058 319 V CA 1.373 63.574 62.300 -0.166 0.000 1.064 319 V CB -0.550 31.105 31.823 -0.280 0.000 0.675 319 V HN 0.140 nan 8.190 nan 0.000 0.461 320 F N -0.655 119.352 119.950 0.095 0.000 2.206 320 F HA -0.054 4.475 4.527 0.005 0.000 0.298 320 F C 2.257 178.106 175.800 0.081 0.000 1.090 320 F CA 1.660 59.780 58.000 0.200 0.000 1.323 320 F CB -0.609 38.490 39.000 0.164 0.000 1.028 320 F HN 0.012 nan 8.300 nan 0.000 0.492 321 V N 0.113 120.055 119.914 0.046 0.000 2.453 321 V HA -0.207 3.917 4.120 0.006 0.000 0.247 321 V C 2.452 178.555 176.094 0.014 0.000 1.048 321 V CA 1.686 63.927 62.300 -0.099 0.000 1.049 321 V CB -0.641 30.843 31.823 -0.565 0.000 0.672 321 V HN 0.241 nan 8.190 nan 0.000 0.457 322 R N 0.489 120.929 120.500 -0.101 0.000 2.066 322 R HA -0.168 4.176 4.340 0.006 0.000 0.232 322 R C 2.598 178.722 176.300 -0.294 0.000 1.131 322 R CA 1.971 57.818 56.100 -0.421 0.000 0.955 322 R CB -0.177 29.742 30.300 -0.635 0.000 0.851 322 R HN 0.359 nan 8.270 nan 0.000 0.432 323 K N -0.492 119.729 120.400 -0.297 0.000 2.031 323 K HA -0.031 4.293 4.320 0.006 0.000 0.205 323 K C 1.630 177.914 176.600 -0.526 0.000 1.049 323 K CA 1.548 57.532 56.287 -0.506 0.000 0.939 323 K CB -0.238 31.772 32.500 -0.816 0.000 0.717 323 K HN 0.380 nan 8.250 nan 0.000 0.438 324 F N 0.343 120.282 119.950 -0.019 0.000 2.704 324 F HA 0.374 4.905 4.527 0.006 0.000 0.304 324 F C 1.155 176.945 175.800 -0.017 0.000 1.094 324 F CA -0.182 57.819 58.000 0.002 0.000 1.275 324 F CB 0.675 39.704 39.000 0.049 0.000 1.073 324 F HN 0.089 nan 8.300 nan 0.000 0.586 325 Q N 0.749 120.611 119.800 0.103 0.000 2.563 325 Q HA 0.162 4.505 4.340 0.006 0.000 0.367 325 Q C -2.004 174.025 176.000 0.049 0.000 0.845 325 Q CA -1.394 54.442 55.803 0.055 0.000 1.077 325 Q CB 0.697 29.444 28.738 0.016 0.000 1.409 325 Q HN 0.033 nan 8.270 nan 0.000 0.396 326 P HA -0.261 nan 4.420 nan 0.000 0.218 326 P C 1.103 178.448 177.300 0.075 0.000 1.146 326 P CA 1.476 64.584 63.100 0.013 0.000 0.813 326 P CB 0.284 31.960 31.700 -0.040 0.000 0.778 327 E N 0.903 121.137 120.200 0.056 0.000 2.358 327 E HA -0.137 4.217 4.350 0.006 0.000 0.195 327 E C 1.565 178.213 176.600 0.078 0.000 1.010 327 E CA 0.752 57.187 56.400 0.059 0.000 0.856 327 E CB -0.448 29.272 29.700 0.035 0.000 0.795 327 E HN 0.337 nan 8.360 nan 0.000 0.504 328 R N -0.773 119.783 120.500 0.094 0.000 2.308 328 R HA 0.096 4.440 4.340 0.006 0.000 0.202 328 R C 1.794 178.201 176.300 0.178 0.000 0.898 328 R CA 0.206 56.369 56.100 0.105 0.000 1.046 328 R CB -0.380 29.958 30.300 0.062 0.000 1.026 328 R HN 0.082 nan 8.270 nan 0.000 0.512 329 Y N 2.913 123.265 120.300 0.087 0.000 2.165 329 Y HA -0.268 4.286 4.550 0.006 0.000 0.286 329 Y C 2.325 178.366 175.900 0.235 0.000 1.155 329 Y CA 1.660 59.856 58.100 0.160 0.000 1.164 329 Y CB -0.005 38.510 38.460 0.093 0.000 0.978 329 Y HN -0.138 nan 8.280 nan 0.000 0.513 330 K N 0.041 120.521 120.400 0.133 0.000 1.985 330 K HA -0.202 4.122 4.320 0.006 0.000 0.210 330 K C 2.037 178.628 176.600 -0.014 0.000 1.047 330 K CA 2.221 58.526 56.287 0.030 0.000 0.932 330 K CB -0.449 32.100 32.500 0.081 0.000 0.716 330 K HN 0.471 nan 8.250 nan 0.000 0.439 331 L N -1.356 119.889 121.223 0.036 0.000 2.012 331 L HA -0.136 4.208 4.340 0.006 0.000 0.210 331 L C 2.429 179.312 176.870 0.021 0.000 1.073 331 L CA 1.739 56.592 54.840 0.021 0.000 0.748 331 L CB -1.360 40.722 42.059 0.039 0.000 0.891 331 L HN 0.333 nan 8.230 nan 0.000 0.431 332 W N 1.593 122.823 121.300 -0.117 0.000 2.321 332 W HA -0.248 4.415 4.660 0.006 0.000 0.306 332 W C 2.709 179.120 176.519 -0.180 0.000 1.217 332 W CA 2.184 59.450 57.345 -0.132 0.000 1.257 332 W CB -0.085 29.305 29.460 -0.116 0.000 1.145 332 W HN 0.060 nan 8.180 nan 0.000 0.509 333 K N -0.186 120.030 120.400 -0.307 0.000 2.148 333 K HA -0.087 4.237 4.320 0.006 0.000 0.204 333 K C 2.069 178.428 176.600 -0.402 0.000 1.050 333 K CA 1.291 57.246 56.287 -0.555 0.000 0.942 333 K CB -0.395 31.803 32.500 -0.503 0.000 0.724 333 K HN 0.159 nan 8.250 nan 0.000 0.446 334 A N 0.065 122.733 122.820 -0.253 0.000 2.119 334 A HA 0.100 4.424 4.320 0.006 0.000 0.217 334 A C 1.326 178.792 177.584 -0.196 0.000 1.153 334 A CA 1.164 53.092 52.037 -0.182 0.000 0.692 334 A CB -0.331 18.606 19.000 -0.106 0.000 0.799 334 A HN 0.517 nan 8.150 nan 0.000 0.458 335 G N -0.988 107.656 108.800 -0.259 0.000 2.131 335 G HA2 -0.201 3.763 3.960 0.006 0.000 0.223 335 G HA3 -0.201 3.763 3.960 0.006 0.000 0.223 335 G C 0.498 175.320 174.900 -0.129 0.000 0.990 335 G CA 0.423 45.386 45.100 -0.227 0.000 0.671 335 G HN 0.495 nan 8.290 nan 0.000 0.521 336 K N 0.087 120.433 120.400 -0.090 0.000 2.414 336 K HA 0.137 4.461 4.320 0.006 0.000 0.204 336 K C -0.174 176.422 176.600 -0.007 0.000 1.026 336 K CA -0.466 55.795 56.287 -0.043 0.000 1.108 336 K CB 0.796 33.274 32.500 -0.036 0.000 0.855 336 K HN 0.254 nan 8.250 nan 0.000 0.517 337 D N 2.798 123.212 120.400 0.024 0.000 2.374 337 D HA -0.002 4.642 4.640 0.006 0.000 0.240 337 D C 0.139 176.458 176.300 0.031 0.000 1.229 337 D CA -0.053 53.988 54.000 0.069 0.000 0.895 337 D CB 0.451 41.370 40.800 0.198 0.000 1.046 337 D HN 0.141 nan 8.370 nan 0.000 0.498 338 N N 1.422 120.123 118.700 0.002 0.000 2.295 338 N HA -0.010 4.734 4.740 0.006 0.000 0.221 338 N C -0.307 175.181 175.510 -0.037 0.000 1.129 338 N CA -0.444 52.594 53.050 -0.019 0.000 0.836 338 N CB -0.084 38.390 38.487 -0.021 0.000 1.040 338 N HN 0.027 nan 8.380 nan 0.000 0.494 339 T N 0.521 115.050 114.554 -0.041 0.000 2.902 339 T HA 0.135 4.489 4.350 0.006 0.000 0.301 339 T C 0.063 174.695 174.700 -0.112 0.000 1.012 339 T CA -0.148 61.907 62.100 -0.075 0.000 1.151 339 T CB 1.177 69.994 68.868 -0.085 0.000 0.946 339 T HN -0.051 nan 8.240 nan 0.000 0.542 340 V N 5.256 125.095 119.914 -0.126 0.000 2.398 340 V HA 0.353 4.477 4.120 0.006 0.000 0.286 340 V C 0.425 176.382 176.094 -0.229 0.000 1.026 340 V CA -0.810 61.395 62.300 -0.158 0.000 0.868 340 V CB 1.337 33.090 31.823 -0.117 0.000 0.982 340 V HN 0.768 nan 8.190 nan 0.000 0.443 341 I N 4.255 124.624 120.570 -0.335 0.000 2.416 341 I HA 0.210 4.383 4.170 0.006 0.000 0.288 341 I C -0.028 175.776 176.117 -0.522 0.000 1.051 341 I CA 0.045 61.043 61.300 -0.503 0.000 1.375 341 I CB 0.873 38.403 38.000 -0.784 0.000 1.407 341 I HN 0.556 nan 8.210 nan 0.000 0.516 342 D N 6.242 126.415 120.400 -0.379 0.000 2.427 342 D HA 0.136 4.780 4.640 0.006 0.000 0.226 342 D C 0.970 177.165 176.300 -0.174 0.000 1.076 342 D CA -0.263 53.589 54.000 -0.247 0.000 0.849 342 D CB 0.699 41.428 40.800 -0.118 0.000 1.052 342 D HN 0.414 nan 8.370 nan 0.000 0.515 343 H N 1.835 120.925 119.070 0.034 0.000 2.495 343 H HA -0.071 4.488 4.556 0.006 0.000 0.287 343 H C 1.760 177.185 175.328 0.161 0.000 1.033 343 H CA 1.582 57.714 56.048 0.139 0.000 1.307 343 H CB 0.091 29.927 29.762 0.124 0.000 1.401 343 H HN 0.500 nan 8.280 nan 0.000 0.555 344 T N -1.292 113.374 114.554 0.186 0.000 3.055 344 T HA 0.072 4.426 4.350 0.006 0.000 0.265 344 T C 1.243 176.105 174.700 0.270 0.000 1.111 344 T CA 0.050 62.233 62.100 0.138 0.000 1.118 344 T CB -0.206 68.692 68.868 0.050 0.000 0.909 344 T HN 0.005 nan 8.240 nan 0.000 0.501 345 L N 0.000 121.328 121.223 0.175 0.000 2.949 345 L HA 0.000 4.344 4.340 0.006 0.000 0.249 345 L CA 0.000 54.894 54.840 0.090 0.000 0.813 345 L CB 0.000 42.065 42.059 0.010 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502