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 1o67_1_A DATA FIRST_RESID 4 DATA SEQUENCE FLVEREQXRY PVDVYTGKXX XXXXXXXXXX AKIQVDGELX LTELGLEGDE DATA SEQUENCE XXXXXXXGGP DRALCHYPRE HYLYWAREFP EQAELFVAPA FGENLSTDGL DATA SEQUENCE TESNVYXGDI FRWGEALIQV SQPRSPCYKL NYHFDISDIA QLXQNTGKVG DATA SEQUENCE WLYSVIAPGK VSADAPLELV SRVSDVTVQE AAAIAWHXPF DDDQYHRLLS DATA SEQUENCE AAGLSKSWTR TXQKRRLSGK IEDFSRRLWG KEG 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.755 175.800 -0.075 0.000 0.967 4 F CA 0.000 57.940 58.000 -0.101 0.000 1.383 4 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 5 L N 0.653 121.896 121.223 0.034 0.000 2.575 5 L HA 0.238 4.578 4.340 -0.000 0.000 0.228 5 L C 1.925 178.806 176.870 0.019 0.000 1.075 5 L CA 0.798 55.648 54.840 0.018 0.000 0.867 5 L CB 0.418 42.469 42.059 -0.013 0.000 1.097 5 L HN 0.465 nan 8.230 nan 0.000 0.485 6 V N 0.250 120.175 119.914 0.018 0.000 2.490 6 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 6 V C 2.264 178.369 176.094 0.018 0.000 1.061 6 V CA 1.758 64.070 62.300 0.019 0.000 1.064 6 V CB 0.071 31.902 31.823 0.014 0.000 0.670 6 V HN 0.452 nan 8.190 nan 0.000 0.461 7 E N -0.366 119.845 120.200 0.017 0.000 2.070 7 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 7 E C 2.381 178.981 176.600 -0.000 0.000 1.004 7 E CA 1.638 58.033 56.400 -0.009 0.000 0.805 7 E CB -0.181 29.507 29.700 -0.020 0.000 0.744 7 E HN 0.511 nan 8.360 nan 0.000 0.451 8 R N 0.384 120.888 120.500 0.008 0.000 2.276 8 R HA -0.038 4.301 4.340 -0.000 0.000 0.203 8 R C 1.461 177.765 176.300 0.006 0.000 1.017 8 R CA 0.371 56.475 56.100 0.006 0.000 1.010 8 R CB 0.184 30.488 30.300 0.007 0.000 0.900 8 R HN 0.112 nan 8.270 nan 0.000 0.469 9 E N 0.821 121.026 120.200 0.009 0.000 2.482 9 E HA -0.036 4.313 4.350 -0.000 0.000 0.196 9 E C 0.277 176.878 176.600 0.002 0.000 1.047 9 E CA 0.186 56.590 56.400 0.006 0.000 0.869 9 E CB 0.114 29.821 29.700 0.010 0.000 0.836 9 E HN 0.267 nan 8.360 nan 0.000 0.520 13 Y N 2.900 123.247 120.300 0.079 0.000 2.326 13 Y HA 0.414 4.964 4.550 -0.000 0.000 0.329 13 Y C -2.128 173.778 175.900 0.009 0.000 0.973 13 Y CA -2.700 55.429 58.100 0.049 0.000 1.162 13 Y CB 1.522 40.017 38.460 0.057 0.000 1.147 13 Y HN 0.349 nan 8.280 nan 0.000 0.456 14 P HA 0.082 nan 4.420 nan 0.000 0.267 14 P C -0.875 176.448 177.300 0.039 0.000 1.200 14 P CA -0.057 63.087 63.100 0.074 0.000 0.772 14 P CB 1.175 32.913 31.700 0.063 0.000 0.855 15 V N 2.691 122.592 119.914 -0.021 0.000 2.808 15 V HA 0.302 4.422 4.120 -0.000 0.000 0.308 15 V C -1.237 174.807 176.094 -0.084 0.000 1.099 15 V CA -0.747 61.491 62.300 -0.102 0.000 0.920 15 V CB 2.164 33.803 31.823 -0.305 0.000 1.014 15 V HN 0.383 nan 8.190 nan 0.000 0.425 16 D N 4.125 124.482 120.400 -0.073 0.000 2.264 16 D HA 0.524 5.164 4.640 -0.000 0.000 0.249 16 D C -0.447 175.722 176.300 -0.218 0.000 1.070 16 D CA 0.080 53.999 54.000 -0.134 0.000 0.912 16 D CB 2.154 42.896 40.800 -0.097 0.000 1.193 16 D HN 0.361 nan 8.370 nan 0.000 0.427 17 V N 2.129 121.841 119.914 -0.337 0.000 2.628 17 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 17 V C -0.989 174.831 176.094 -0.457 0.000 1.045 17 V CA -0.714 61.454 62.300 -0.219 0.000 0.905 17 V CB 1.176 33.011 31.823 0.020 0.000 0.997 17 V HN 0.410 nan 8.190 nan 0.000 0.436 18 Y N 1.177 121.493 120.300 0.028 0.000 2.470 18 Y HA 0.700 5.250 4.550 -0.000 0.000 0.341 18 Y C 0.318 176.232 175.900 0.023 0.000 1.021 18 Y CA -0.796 57.317 58.100 0.020 0.000 1.025 18 Y CB 2.490 40.955 38.460 0.009 0.000 1.266 18 Y HN 0.744 nan 8.280 nan 0.000 0.448 19 T N -1.138 113.512 114.554 0.160 0.000 2.901 19 T HA 0.890 5.240 4.350 -0.000 0.000 0.293 19 T C -0.254 174.488 174.700 0.070 0.000 1.084 19 T CA -1.001 61.157 62.100 0.097 0.000 1.008 19 T CB 2.002 70.907 68.868 0.063 0.000 1.170 19 T HN 0.931 nan 8.240 nan 0.000 0.509 20 G N -0.510 108.314 108.800 0.040 0.000 2.448 20 G HA2 0.758 4.718 3.960 -0.000 0.000 0.324 20 G HA3 0.758 4.718 3.960 -0.000 0.000 0.324 20 G C -0.762 174.143 174.900 0.007 0.000 1.203 20 G CA -0.530 44.581 45.100 0.019 0.000 0.954 20 G HN 1.002 nan 8.290 nan 0.000 0.480 35 K N 0.951 121.340 120.400 -0.019 0.000 2.297 35 K HA 0.651 4.971 4.320 -0.000 0.000 0.286 35 K C -1.337 175.316 176.600 0.088 0.000 1.053 35 K CA 0.248 56.554 56.287 0.031 0.000 0.940 35 K CB 1.186 33.689 32.500 0.005 0.000 1.019 35 K HN 0.441 nan 8.250 nan 0.000 0.475 36 I N 1.923 122.577 120.570 0.140 0.000 2.646 36 I HA 0.111 4.281 4.170 -0.000 0.000 0.299 36 I C 0.144 176.372 176.117 0.185 0.000 1.036 36 I CA -0.903 60.489 61.300 0.154 0.000 1.074 36 I CB 2.212 40.252 38.000 0.068 0.000 1.258 36 I HN 0.498 nan 8.210 nan 0.000 0.430 37 Q N 3.475 123.360 119.800 0.142 0.000 2.337 37 Q HA 0.312 4.651 4.340 -0.000 0.000 0.270 37 Q C -1.262 174.680 176.000 -0.097 0.000 1.002 37 Q CA -0.177 55.547 55.803 -0.130 0.000 0.888 37 Q CB 1.095 29.711 28.738 -0.203 0.000 1.222 37 Q HN 0.458 nan 8.270 nan 0.000 0.400 38 V N 4.198 124.029 119.914 -0.139 0.000 2.532 38 V HA 0.131 4.251 4.120 -0.000 0.000 0.295 38 V C -0.052 175.998 176.094 -0.073 0.000 1.041 38 V CA -0.265 61.993 62.300 -0.070 0.000 0.926 38 V CB 1.701 33.503 31.823 -0.036 0.000 0.992 38 V HN 0.947 nan 8.190 nan 0.000 0.457 39 D N 2.007 122.382 120.400 -0.043 0.000 2.469 39 D HA 0.195 4.835 4.640 -0.000 0.000 0.240 39 D C 0.965 177.252 176.300 -0.021 0.000 1.087 39 D CA 0.886 54.866 54.000 -0.034 0.000 0.876 39 D CB 1.235 42.018 40.800 -0.028 0.000 1.160 39 D HN 0.674 nan 8.370 nan 0.000 0.497 40 G N 0.586 109.373 108.800 -0.022 0.000 3.075 40 G HA2 0.295 4.254 3.960 -0.000 0.000 0.156 40 G HA3 0.295 4.254 3.960 -0.000 0.000 0.156 40 G C -0.221 174.659 174.900 -0.034 0.000 1.403 40 G CA -0.292 44.794 45.100 -0.024 0.000 1.033 40 G HN 0.103 nan 8.290 nan 0.000 0.589 41 E N -0.362 119.809 120.200 -0.049 0.000 2.179 41 E HA 0.578 4.928 4.350 -0.000 0.000 0.275 41 E C -0.440 176.109 176.600 -0.086 0.000 0.945 41 E CA -0.763 55.588 56.400 -0.083 0.000 0.792 41 E CB 1.654 31.302 29.700 -0.088 0.000 1.125 41 E HN 0.587 nan 8.360 nan 0.000 0.397 45 T N -0.782 113.765 114.554 -0.011 0.000 2.912 45 T HA 0.365 4.715 4.350 -0.000 0.000 0.280 45 T C 0.843 175.557 174.700 0.023 0.000 0.989 45 T CA 0.129 62.229 62.100 0.001 0.000 0.995 45 T CB 1.456 70.326 68.868 0.002 0.000 1.077 45 T HN 0.688 nan 8.240 nan 0.000 0.531 46 E N -0.630 119.585 120.200 0.026 0.000 2.233 46 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 46 E C 1.145 177.774 176.600 0.048 0.000 1.004 46 E CA 0.881 57.305 56.400 0.039 0.000 0.819 46 E CB -0.019 29.701 29.700 0.033 0.000 0.738 46 E HN 0.438 nan 8.360 nan 0.000 0.478 47 L N -0.575 120.672 121.223 0.041 0.000 2.607 47 L HA 0.273 4.612 4.340 -0.000 0.000 0.228 47 L C 0.952 177.854 176.870 0.053 0.000 1.123 47 L CA 1.058 55.925 54.840 0.045 0.000 0.890 47 L CB 0.006 42.085 42.059 0.034 0.000 1.103 47 L HN 0.222 nan 8.230 nan 0.000 0.468 48 G N -1.081 107.754 108.800 0.058 0.000 2.343 48 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.562 48 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.562 48 G C -0.899 174.032 174.900 0.052 0.000 1.269 48 G CA -0.959 44.183 45.100 0.070 0.000 1.011 48 G HN -0.069 nan 8.290 nan 0.000 0.498 49 L N 1.292 122.553 121.223 0.063 0.000 2.453 49 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 49 L C 1.459 178.342 176.870 0.022 0.000 1.182 49 L CA -0.207 54.659 54.840 0.043 0.000 0.858 49 L CB 0.791 42.895 42.059 0.075 0.000 1.120 49 L HN 0.813 nan 8.230 nan 0.000 0.474 50 E N 2.762 122.962 120.200 -0.000 0.000 2.366 50 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 50 E C 0.818 177.420 176.600 0.003 0.000 1.015 50 E CA 0.282 56.681 56.400 -0.003 0.000 0.906 50 E CB 0.616 30.306 29.700 -0.016 0.000 0.979 50 E HN 0.822 nan 8.360 nan 0.000 0.443 51 G N 3.150 111.953 108.800 0.006 0.000 2.176 51 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 51 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 51 G C 0.188 175.097 174.900 0.014 0.000 0.986 51 G CA 0.247 45.351 45.100 0.007 0.000 0.643 51 G HN 0.679 nan 8.290 nan 0.000 0.522 52 D N 0.426 120.839 120.400 0.021 0.000 2.231 52 D HA 0.610 5.250 4.640 -0.000 0.000 0.287 52 D C 1.041 177.352 176.300 0.018 0.000 1.160 52 D CA 0.625 54.641 54.000 0.027 0.000 1.089 52 D CB 0.466 41.291 40.800 0.041 0.000 1.158 52 D HN 0.503 nan 8.370 nan 0.000 0.494 62 G N 2.368 111.202 108.800 0.056 0.000 2.732 62 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.222 62 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.222 62 G C 0.391 175.327 174.900 0.060 0.000 1.203 62 G CA 2.016 47.148 45.100 0.053 0.000 0.780 62 G HN 0.454 nan 8.290 nan 0.000 0.621 63 P HA -0.056 nan 4.420 nan 0.000 0.215 63 P C 0.936 178.283 177.300 0.078 0.000 1.153 63 P CA 1.605 64.744 63.100 0.064 0.000 0.853 63 P CB -0.130 31.603 31.700 0.055 0.000 0.788 64 D N -0.564 119.880 120.400 0.073 0.000 2.312 64 D HA -0.065 4.575 4.640 -0.000 0.000 0.211 64 D C 1.255 177.603 176.300 0.081 0.000 0.964 64 D CA 0.824 54.868 54.000 0.073 0.000 0.877 64 D CB -0.189 40.649 40.800 0.063 0.000 0.924 64 D HN 0.292 nan 8.370 nan 0.000 0.515 65 R N -0.114 120.437 120.500 0.085 0.000 2.700 65 R HA 0.402 4.742 4.340 -0.000 0.000 0.399 65 R C 1.104 177.462 176.300 0.097 0.000 1.115 65 R CA -0.141 56.011 56.100 0.087 0.000 1.058 65 R CB 0.901 31.247 30.300 0.077 0.000 1.389 65 R HN -0.065 nan 8.270 nan 0.000 0.582 66 A N 0.583 123.472 122.820 0.115 0.000 2.015 66 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 66 A C 0.753 178.419 177.584 0.136 0.000 1.163 66 A CA 0.915 53.020 52.037 0.113 0.000 0.646 66 A CB 0.201 19.269 19.000 0.113 0.000 0.806 66 A HN 0.220 nan 8.150 nan 0.000 0.448 67 L N -1.648 119.688 121.223 0.188 0.000 2.401 67 L HA 0.426 4.766 4.340 -0.000 0.000 0.266 67 L C -1.002 175.995 176.870 0.211 0.000 0.991 67 L CA -0.813 54.159 54.840 0.220 0.000 0.818 67 L CB 2.311 44.557 42.059 0.312 0.000 1.321 67 L HN 0.186 nan 8.230 nan 0.000 0.413 68 C N 1.554 120.931 119.300 0.129 0.000 2.411 68 C HA 0.618 5.078 4.460 -0.000 0.000 0.330 68 C C -0.555 174.432 174.990 -0.005 0.000 1.224 68 C CA -0.299 58.748 59.018 0.048 0.000 1.770 68 C CB 0.928 28.685 27.740 0.028 0.000 2.297 68 C HN 0.882 nan 8.230 nan 0.000 0.507 69 H N 2.145 121.030 119.070 -0.309 0.000 2.679 69 H HA 0.581 5.137 4.556 -0.000 0.000 0.360 69 H C -1.939 173.069 175.328 -0.534 0.000 1.105 69 H CA -0.441 55.288 56.048 -0.532 0.000 1.196 69 H CB 1.502 30.631 29.762 -1.055 0.000 1.636 69 H HN 0.724 nan 8.280 nan 0.000 0.531 70 Y N 5.236 125.414 120.300 -0.203 0.000 2.361 70 Y HA 0.307 4.857 4.550 -0.000 0.000 0.328 70 Y C -2.777 173.065 175.900 -0.097 0.000 1.044 70 Y CA -2.609 55.380 58.100 -0.184 0.000 1.085 70 Y CB 1.766 40.184 38.460 -0.070 0.000 1.194 70 Y HN 0.573 nan 8.280 nan 0.000 0.438 71 P HA 0.226 nan 4.420 nan 0.000 0.267 71 P C 0.331 177.446 177.300 -0.309 0.000 1.205 71 P CA 0.153 62.967 63.100 -0.476 0.000 0.765 71 P CB 0.880 32.096 31.700 -0.807 0.000 0.828 72 R N 2.228 122.734 120.500 0.010 0.000 2.120 72 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 72 R C 1.513 177.915 176.300 0.169 0.000 1.123 72 R CA 1.495 57.748 56.100 0.254 0.000 0.975 72 R CB -0.187 30.264 30.300 0.251 0.000 0.866 72 R HN 0.542 nan 8.270 nan 0.000 0.446 73 E N -0.290 119.894 120.200 -0.026 0.000 2.114 73 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 73 E C 1.781 178.409 176.600 0.047 0.000 1.008 73 E CA 1.410 57.799 56.400 -0.019 0.000 0.810 73 E CB -0.247 29.373 29.700 -0.134 0.000 0.739 73 E HN 0.398 nan 8.360 nan 0.000 0.456 74 H N -1.122 117.861 119.070 -0.144 0.000 2.457 74 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 74 H C 1.568 176.895 175.328 -0.002 0.000 1.092 74 H CA 1.104 57.022 56.048 -0.217 0.000 1.309 74 H CB -0.403 29.116 29.762 -0.404 0.000 1.382 74 H HN 0.324 nan 8.280 nan 0.000 0.535 75 Y N 0.398 120.964 120.300 0.444 0.000 2.274 75 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 75 Y C 2.596 178.671 175.900 0.292 0.000 1.145 75 Y CA 0.538 58.930 58.100 0.487 0.000 1.203 75 Y CB -0.647 38.084 38.460 0.452 0.000 0.984 75 Y HN 0.094 nan 8.280 nan 0.000 0.533 76 L N -1.808 119.606 121.223 0.317 0.000 2.046 76 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 76 L C 2.277 179.200 176.870 0.089 0.000 1.077 76 L CA 1.649 56.599 54.840 0.185 0.000 0.747 76 L CB -0.815 41.323 42.059 0.132 0.000 0.896 76 L HN 0.218 nan 8.230 nan 0.000 0.432 77 Y N -0.446 119.794 120.300 -0.100 0.000 2.181 77 Y HA -0.259 4.290 4.550 -0.000 0.000 0.288 77 Y C 2.140 177.849 175.900 -0.318 0.000 1.146 77 Y CA 1.366 59.292 58.100 -0.291 0.000 1.164 77 Y CB -0.363 37.791 38.460 -0.510 0.000 0.982 77 Y HN 0.061 nan 8.280 nan 0.000 0.515 78 W N -0.331 120.961 121.300 -0.014 0.000 2.418 78 W HA -0.056 4.604 4.660 -0.000 0.000 0.292 78 W C 2.656 178.908 176.519 -0.445 0.000 1.213 78 W CA 1.033 58.143 57.345 -0.391 0.000 1.283 78 W CB -0.552 28.399 29.460 -0.848 0.000 1.119 78 W HN 0.094 nan 8.180 nan 0.000 0.542 79 A N 0.623 123.459 122.820 0.026 0.000 1.898 79 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 79 A C 1.957 179.561 177.584 0.034 0.000 1.181 79 A CA 1.692 53.803 52.037 0.122 0.000 0.620 79 A CB -0.802 18.325 19.000 0.212 0.000 0.819 79 A HN 0.321 nan 8.150 nan 0.000 0.442 80 R N -0.796 119.665 120.500 -0.066 0.000 2.189 80 R HA -0.121 4.219 4.340 -0.000 0.000 0.223 80 R C 1.833 177.994 176.300 -0.232 0.000 1.092 80 R CA 1.571 57.592 56.100 -0.132 0.000 0.989 80 R CB -0.073 30.131 30.300 -0.161 0.000 0.876 80 R HN 0.481 nan 8.270 nan 0.000 0.457 81 E N -0.646 119.361 120.200 -0.321 0.000 2.140 81 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 81 E C -0.445 175.864 176.600 -0.486 0.000 0.973 81 E CA 0.826 56.951 56.400 -0.458 0.000 0.829 81 E CB 0.312 29.701 29.700 -0.519 0.000 0.781 81 E HN 0.230 nan 8.360 nan 0.000 0.466 82 F N 0.019 119.928 119.950 -0.067 0.000 2.523 82 F HA 0.326 4.853 4.527 -0.000 0.000 0.322 82 F C -1.898 173.955 175.800 0.088 0.000 1.361 82 F CA -2.192 55.833 58.000 0.043 0.000 1.151 82 F CB 1.476 40.556 39.000 0.133 0.000 1.391 82 F HN -0.016 nan 8.300 nan 0.000 0.566 83 P HA -0.227 nan 4.420 nan 0.000 0.216 83 P C 1.550 178.942 177.300 0.154 0.000 1.154 83 P CA 1.544 64.717 63.100 0.121 0.000 0.865 83 P CB 0.383 32.114 31.700 0.053 0.000 0.789 84 E N -0.237 120.061 120.200 0.164 0.000 2.118 84 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 84 E C 1.291 177.991 176.600 0.166 0.000 0.992 84 E CA 1.093 57.581 56.400 0.147 0.000 0.804 84 E CB -0.321 29.464 29.700 0.142 0.000 0.741 84 E HN 0.531 nan 8.360 nan 0.000 0.458 85 Q N -1.050 118.901 119.800 0.252 0.000 2.263 85 Q HA 0.473 4.813 4.340 -0.000 0.000 0.337 85 Q C 1.011 177.213 176.000 0.338 0.000 0.906 85 Q CA 0.146 56.079 55.803 0.217 0.000 1.124 85 Q CB 0.700 29.521 28.738 0.138 0.000 1.255 85 Q HN 0.010 nan 8.270 nan 0.000 0.435 86 A N 1.737 124.752 122.820 0.325 0.000 1.940 86 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 86 A C 1.743 179.506 177.584 0.297 0.000 1.176 86 A CA 1.898 54.158 52.037 0.372 0.000 0.631 86 A CB -0.178 18.959 19.000 0.229 0.000 0.814 86 A HN 0.523 nan 8.150 nan 0.000 0.446 87 E N 0.498 120.790 120.200 0.153 0.000 2.338 87 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 87 E C 1.561 178.160 176.600 -0.002 0.000 1.007 87 E CA 0.862 57.304 56.400 0.070 0.000 0.849 87 E CB -0.427 29.290 29.700 0.028 0.000 0.774 87 E HN 0.654 nan 8.360 nan 0.000 0.506 88 L N -0.275 120.907 121.223 -0.068 0.000 2.240 88 L HA 0.029 4.369 4.340 -0.000 0.000 0.211 88 L C 0.469 177.179 176.870 -0.267 0.000 1.106 88 L CA 0.266 54.961 54.840 -0.242 0.000 0.793 88 L CB -0.133 41.705 42.059 -0.368 0.000 0.927 88 L HN 0.081 nan 8.230 nan 0.000 0.446 89 F N 1.645 121.694 119.950 0.165 0.000 2.626 89 F HA 0.249 4.776 4.527 -0.000 0.000 0.353 89 F C 0.184 175.974 175.800 -0.016 0.000 1.230 89 F CA -0.568 57.587 58.000 0.259 0.000 1.298 89 F CB -0.216 39.041 39.000 0.429 0.000 1.670 89 F HN -0.236 nan 8.300 nan 0.000 0.633 90 V N -1.105 118.667 119.914 -0.238 0.000 2.971 90 V HA 0.899 5.019 4.120 -0.000 0.000 0.309 90 V C -0.054 175.631 176.094 -0.682 0.000 1.130 90 V CA -1.784 60.179 62.300 -0.561 0.000 0.964 90 V CB 1.073 32.770 31.823 -0.209 0.000 1.029 90 V HN 0.379 nan 8.190 nan 0.000 0.427 91 A N 3.733 126.143 122.820 -0.684 0.000 2.498 91 A HA 0.653 4.973 4.320 -0.000 0.000 0.239 91 A C -1.936 175.413 177.584 -0.392 0.000 1.068 91 A CA -0.650 51.195 52.037 -0.320 0.000 0.766 91 A CB -0.284 18.664 19.000 -0.087 0.000 1.003 91 A HN 0.889 nan 8.150 nan 0.000 0.497 92 P HA 0.382 nan 4.420 nan 0.000 0.198 92 P C 0.353 177.539 177.300 -0.189 0.000 1.881 92 P CA 0.043 62.881 63.100 -0.437 0.000 1.084 92 P CB 0.724 31.933 31.700 -0.819 0.000 1.818 93 A N 0.619 123.400 122.820 -0.065 0.000 2.015 93 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 93 A C 1.265 178.661 177.584 -0.314 0.000 1.163 93 A CA 1.080 53.044 52.037 -0.122 0.000 0.646 93 A CB -1.153 17.842 19.000 -0.007 0.000 0.806 93 A HN 0.268 nan 8.150 nan 0.000 0.448 94 F N -0.772 119.143 119.950 -0.059 0.000 2.797 94 F HA 0.332 4.859 4.527 -0.000 0.000 0.302 94 F C 1.853 177.480 175.800 -0.289 0.000 1.130 94 F CA 0.717 58.557 58.000 -0.266 0.000 1.387 94 F CB 0.223 38.831 39.000 -0.653 0.000 1.107 94 F HN 0.369 nan 8.300 nan 0.000 0.577 95 G N -0.111 108.607 108.800 -0.137 0.000 2.175 95 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 95 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 95 G C 0.284 175.149 174.900 -0.058 0.000 0.982 95 G CA 0.126 45.148 45.100 -0.129 0.000 0.641 95 G HN 0.380 nan 8.290 nan 0.000 0.527 96 E N 0.976 121.164 120.200 -0.021 0.000 2.415 96 E HA 0.156 4.506 4.350 -0.000 0.000 0.262 96 E C 0.770 177.390 176.600 0.033 0.000 1.038 96 E CA 0.674 57.082 56.400 0.012 0.000 0.921 96 E CB 0.338 30.077 29.700 0.066 0.000 0.950 96 E HN 0.455 nan 8.360 nan 0.000 0.438 97 N N 1.146 119.879 118.700 0.055 0.000 2.336 97 N HA 0.108 4.848 4.740 -0.000 0.000 0.177 97 N C -0.202 175.359 175.510 0.085 0.000 1.018 97 N CA 0.373 53.489 53.050 0.111 0.000 0.878 97 N CB 0.199 38.737 38.487 0.085 0.000 0.997 97 N HN 0.329 nan 8.380 nan 0.000 0.433 98 L N -0.054 121.101 121.223 -0.113 0.000 2.341 98 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 98 L C -0.608 176.020 176.870 -0.404 0.000 1.005 98 L CA -0.696 53.930 54.840 -0.356 0.000 0.818 98 L CB 2.003 43.630 42.059 -0.719 0.000 1.259 98 L HN -0.120 nan 8.230 nan 0.000 0.418 99 S N 1.581 117.171 115.700 -0.183 0.000 2.561 99 S HA 0.812 5.282 4.470 -0.000 0.000 0.303 99 S C -0.465 174.121 174.600 -0.023 0.000 1.110 99 S CA -0.343 57.852 58.200 -0.008 0.000 1.034 99 S CB 1.288 64.653 63.200 0.275 0.000 1.010 99 S HN 0.764 nan 8.310 nan 0.000 0.482 100 T N 1.103 115.681 114.554 0.040 0.000 2.838 100 T HA 0.608 4.958 4.350 -0.000 0.000 0.292 100 T C -1.520 173.238 174.700 0.097 0.000 1.113 100 T CA -0.883 61.267 62.100 0.083 0.000 1.008 100 T CB 1.625 70.576 68.868 0.139 0.000 1.259 100 T HN 0.458 nan 8.240 nan 0.000 0.520 101 D N -0.964 119.504 120.400 0.113 0.000 2.340 101 D HA 0.564 5.204 4.640 -0.000 0.000 0.240 101 D C 1.006 177.389 176.300 0.138 0.000 1.001 101 D CA 0.342 54.402 54.000 0.100 0.000 0.888 101 D CB 1.751 42.610 40.800 0.099 0.000 1.310 101 D HN 1.146 nan 8.370 nan 0.000 0.474 102 G N 0.942 109.803 108.800 0.101 0.000 2.199 102 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 102 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 102 G C 0.018 174.961 174.900 0.072 0.000 0.982 102 G CA -0.093 45.100 45.100 0.155 0.000 0.632 102 G HN 0.398 nan 8.290 nan 0.000 0.529 103 L N 1.404 122.598 121.223 -0.049 0.000 2.381 103 L HA 0.762 5.102 4.340 -0.000 0.000 0.274 103 L C 0.539 177.396 176.870 -0.022 0.000 0.988 103 L CA -0.142 54.623 54.840 -0.125 0.000 0.824 103 L CB 2.345 44.275 42.059 -0.214 0.000 1.263 103 L HN 0.417 nan 8.230 nan 0.000 0.410 104 T N -2.191 112.320 114.554 -0.071 0.000 2.654 104 T HA 0.319 4.669 4.350 -0.000 0.000 0.289 104 T C 0.520 175.119 174.700 -0.168 0.000 1.062 104 T CA -0.727 61.346 62.100 -0.045 0.000 1.041 104 T CB 1.381 70.184 68.868 -0.108 0.000 1.417 104 T HN 0.369 nan 8.240 nan 0.000 0.510 105 E N 0.914 121.071 120.200 -0.073 0.000 2.265 105 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 105 E C 2.006 178.434 176.600 -0.286 0.000 0.996 105 E CA 1.453 57.736 56.400 -0.196 0.000 0.832 105 E CB -0.242 29.438 29.700 -0.033 0.000 0.756 105 E HN 0.672 nan 8.360 nan 0.000 0.491 106 S N 0.258 115.828 115.700 -0.215 0.000 2.548 106 S HA 0.009 4.479 4.470 -0.000 0.000 0.215 106 S C 1.142 175.589 174.600 -0.254 0.000 0.976 106 S CA 0.301 58.366 58.200 -0.225 0.000 0.908 106 S CB -0.066 63.056 63.200 -0.129 0.000 0.781 106 S HN 0.322 nan 8.310 nan 0.000 0.519 107 N N 0.301 118.855 118.700 -0.244 0.000 2.160 107 N HA 0.154 4.894 4.740 -0.000 0.000 0.226 107 N C -0.712 174.717 175.510 -0.135 0.000 1.256 107 N CA -0.220 52.753 53.050 -0.129 0.000 0.890 107 N CB 0.361 38.836 38.487 -0.019 0.000 1.116 107 N HN 0.231 nan 8.380 nan 0.000 0.517 108 V N 1.960 121.642 119.914 -0.387 0.000 2.459 108 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 108 V C -0.861 174.960 176.094 -0.454 0.000 1.029 108 V CA -0.554 61.485 62.300 -0.436 0.000 0.874 108 V CB 0.866 32.069 31.823 -1.034 0.000 0.985 108 V HN 0.050 nan 8.190 nan 0.000 0.438 112 D N 1.149 121.526 120.400 -0.039 0.000 2.583 112 D HA 0.212 4.852 4.640 -0.000 0.000 0.232 112 D C 0.385 176.647 176.300 -0.062 0.000 1.128 112 D CA 0.853 54.779 54.000 -0.124 0.000 0.859 112 D CB 1.001 41.709 40.800 -0.153 0.000 1.169 112 D HN 0.263 nan 8.370 nan 0.000 0.481 113 I N 2.764 123.230 120.570 -0.174 0.000 2.404 113 I HA 0.317 4.487 4.170 -0.000 0.000 0.293 113 I C -0.344 175.675 176.117 -0.164 0.000 0.992 113 I CA -0.713 60.566 61.300 -0.035 0.000 1.149 113 I CB 0.888 38.875 38.000 -0.022 0.000 1.315 113 I HN 0.082 nan 8.210 nan 0.000 0.446 114 F N 4.415 124.427 119.950 0.105 0.000 2.520 114 F HA 0.517 5.044 4.527 -0.000 0.000 0.322 114 F C 0.350 176.212 175.800 0.103 0.000 1.103 114 F CA -0.732 57.329 58.000 0.102 0.000 0.926 114 F CB 1.585 40.643 39.000 0.097 0.000 1.154 114 F HN 0.339 nan 8.300 nan 0.000 0.453 115 R N 2.354 123.029 120.500 0.291 0.000 2.265 115 R HA 0.247 4.587 4.340 -0.000 0.000 0.314 115 R C -1.722 174.775 176.300 0.329 0.000 1.053 115 R CA -0.416 55.825 56.100 0.235 0.000 0.931 115 R CB 0.645 31.039 30.300 0.155 0.000 1.024 115 R HN 0.718 nan 8.270 nan 0.000 0.457 116 W N 6.614 127.949 121.300 0.058 0.000 2.499 116 W HA 0.404 5.064 4.660 -0.000 0.000 0.320 116 W C 0.180 176.706 176.519 0.011 0.000 1.010 116 W CA -0.056 57.304 57.345 0.025 0.000 1.267 116 W CB 0.692 30.136 29.460 -0.026 0.000 1.316 116 W HN 0.953 nan 8.180 nan 0.000 0.431 117 G N 4.409 113.261 108.800 0.087 0.000 2.629 117 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.313 117 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.313 117 G C 0.701 175.566 174.900 -0.057 0.000 1.217 117 G CA 1.090 46.136 45.100 -0.089 0.000 0.994 117 G HN 0.616 nan 8.290 nan 0.000 0.549 118 E N 1.490 121.622 120.200 -0.115 0.000 2.463 118 E HA 0.518 4.867 4.350 -0.000 0.000 0.193 118 E C 0.983 177.557 176.600 -0.045 0.000 1.041 118 E CA 0.256 56.619 56.400 -0.062 0.000 0.879 118 E CB 0.561 30.218 29.700 -0.070 0.000 0.997 118 E HN 0.726 nan 8.360 nan 0.000 0.478 119 A N 1.037 123.827 122.820 -0.048 0.000 2.281 119 A HA 0.679 4.999 4.320 -0.000 0.000 0.329 119 A C -0.641 176.989 177.584 0.076 0.000 1.122 119 A CA -0.560 51.476 52.037 -0.002 0.000 0.850 119 A CB 0.784 19.763 19.000 -0.034 0.000 1.207 119 A HN 0.134 nan 8.150 nan 0.000 0.495 120 L N 1.524 122.796 121.223 0.081 0.000 2.341 120 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 120 L C -0.567 176.381 176.870 0.130 0.000 1.005 120 L CA -0.401 54.505 54.840 0.110 0.000 0.818 120 L CB 1.449 43.555 42.059 0.078 0.000 1.259 120 L HN 0.739 nan 8.230 nan 0.000 0.418 121 I N 0.351 121.024 120.570 0.171 0.000 2.689 121 I HA 0.634 4.804 4.170 -0.000 0.000 0.299 121 I C -1.095 175.198 176.117 0.295 0.000 1.059 121 I CA -0.695 60.712 61.300 0.180 0.000 1.055 121 I CB 2.170 40.181 38.000 0.018 0.000 1.243 121 I HN 0.635 nan 8.210 nan 0.000 0.425 122 Q N 3.872 123.877 119.800 0.341 0.000 2.337 122 Q HA 0.502 4.842 4.340 -0.000 0.000 0.270 122 Q C -1.463 174.771 176.000 0.391 0.000 1.043 122 Q CA -0.853 55.150 55.803 0.334 0.000 0.794 122 Q CB 2.678 31.514 28.738 0.164 0.000 1.281 122 Q HN 0.733 nan 8.270 nan 0.000 0.446 123 V N 3.356 123.470 119.914 0.333 0.000 2.540 123 V HA -0.013 4.107 4.120 -0.000 0.000 0.297 123 V C 0.996 177.074 176.094 -0.025 0.000 1.024 123 V CA 1.224 63.553 62.300 0.049 0.000 1.105 123 V CB 0.870 32.626 31.823 -0.112 0.000 0.938 123 V HN 0.962 nan 8.190 nan 0.000 0.482 124 S N 2.698 118.354 115.700 -0.073 0.000 2.578 124 S HA 0.323 4.793 4.470 -0.000 0.000 0.228 124 S C 0.142 174.585 174.600 -0.260 0.000 1.022 124 S CA 0.015 58.152 58.200 -0.106 0.000 0.967 124 S CB 0.211 63.393 63.200 -0.030 0.000 0.914 124 S HN 1.015 nan 8.310 nan 0.000 0.515 125 Q N -1.417 118.168 119.800 -0.359 0.000 3.012 125 Q HA 0.399 4.738 4.340 -0.000 0.000 0.285 125 Q C -3.587 172.110 176.000 -0.504 0.000 0.922 125 Q CA -1.504 53.877 55.803 -0.704 0.000 0.813 125 Q CB -0.356 27.782 28.738 -0.999 0.000 1.779 125 Q HN 0.024 nan 8.270 nan 0.000 0.500 126 P HA 0.135 nan 4.420 nan 0.000 0.274 126 P C -1.052 176.284 177.300 0.061 0.000 1.231 126 P CA -0.510 62.493 63.100 -0.161 0.000 0.790 126 P CB 0.596 32.220 31.700 -0.127 0.000 0.951 127 R N 1.771 122.388 120.500 0.195 0.000 2.491 127 R HA 0.211 4.551 4.340 -0.000 0.000 0.283 127 R C -0.603 175.910 176.300 0.355 0.000 1.072 127 R CA 0.296 56.525 56.100 0.215 0.000 1.048 127 R CB -0.096 30.288 30.300 0.140 0.000 0.983 127 R HN 0.397 nan 8.270 nan 0.000 0.450 128 S N 6.250 122.161 115.700 0.351 0.000 2.475 128 S HA 0.345 4.814 4.470 -0.000 0.000 0.281 128 S C -2.222 172.398 174.600 0.033 0.000 1.198 128 S CA -1.161 57.219 58.200 0.299 0.000 1.063 128 S CB 1.454 64.879 63.200 0.377 0.000 0.972 128 S HN 0.514 nan 8.310 nan 0.000 0.486 129 P HA 0.267 nan 4.420 nan 0.000 0.275 129 P C -0.706 176.520 177.300 -0.124 0.000 1.227 129 P CA -0.410 62.602 63.100 -0.147 0.000 0.781 129 P CB 0.444 32.006 31.700 -0.230 0.000 0.906 130 C N 4.111 123.358 119.300 -0.089 0.000 2.561 130 C HA 0.392 4.852 4.460 -0.000 0.000 0.319 130 C C 1.840 176.777 174.990 -0.089 0.000 1.198 130 C CA -0.592 58.379 59.018 -0.079 0.000 1.665 130 C CB -0.121 27.551 27.740 -0.113 0.000 2.258 130 C HN 0.813 nan 8.230 nan 0.000 0.493 131 Y N 2.892 123.155 120.300 -0.061 0.000 2.298 131 Y HA -0.099 4.451 4.550 -0.000 0.000 0.287 131 Y C 1.851 177.803 175.900 0.086 0.000 1.164 131 Y CA 2.020 60.099 58.100 -0.035 0.000 1.229 131 Y CB -0.607 37.870 38.460 0.027 0.000 0.977 131 Y HN 0.659 nan 8.280 nan 0.000 0.538 132 K N 0.518 120.565 120.400 -0.588 0.000 2.113 132 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 132 K C 1.800 178.361 176.600 -0.065 0.000 1.047 132 K CA 1.246 57.342 56.287 -0.318 0.000 0.928 132 K CB -0.577 31.681 32.500 -0.403 0.000 0.716 132 K HN 0.278 nan 8.250 nan 0.000 0.446 133 L N 1.436 122.602 121.223 -0.095 0.000 2.013 133 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 133 L C 1.478 178.392 176.870 0.072 0.000 1.073 133 L CA 1.764 56.585 54.840 -0.032 0.000 0.753 133 L CB -1.203 40.865 42.059 0.014 0.000 0.890 133 L HN 0.280 nan 8.230 nan 0.000 0.432 134 N N -1.374 117.344 118.700 0.030 0.000 2.192 134 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 134 N C 1.853 177.336 175.510 -0.045 0.000 1.013 134 N CA 1.272 54.309 53.050 -0.021 0.000 0.863 134 N CB -0.468 37.969 38.487 -0.084 0.000 0.990 134 N HN 0.405 nan 8.380 nan 0.000 0.430 135 Y N -0.301 119.994 120.300 -0.009 0.000 2.263 135 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 135 Y C 2.551 178.399 175.900 -0.087 0.000 1.130 135 Y CA 1.347 59.430 58.100 -0.027 0.000 1.179 135 Y CB -0.361 38.078 38.460 -0.034 0.000 0.998 135 Y HN 0.285 nan 8.280 nan 0.000 0.532 136 H N -1.638 117.372 119.070 -0.100 0.000 2.428 136 H HA -0.089 4.467 4.556 -0.000 0.000 0.296 136 H C 1.114 176.125 175.328 -0.528 0.000 1.062 136 H CA 1.752 57.583 56.048 -0.362 0.000 1.350 136 H CB -0.210 29.216 29.762 -0.559 0.000 1.403 136 H HN 0.217 nan 8.280 nan 0.000 0.533 137 F N -0.355 119.461 119.950 -0.225 0.000 2.731 137 F HA 0.153 4.680 4.527 -0.000 0.000 0.298 137 F C 0.620 176.247 175.800 -0.288 0.000 1.106 137 F CA 0.570 58.349 58.000 -0.369 0.000 1.329 137 F CB 0.364 39.123 39.000 -0.401 0.000 1.100 137 F HN 0.128 nan 8.300 nan 0.000 0.592 138 D N 1.048 121.412 120.400 -0.060 0.000 2.800 138 D HA -0.210 4.430 4.640 -0.000 0.000 0.232 138 D C -0.502 175.763 176.300 -0.059 0.000 1.137 138 D CA 0.399 54.354 54.000 -0.074 0.000 0.718 138 D CB -1.040 39.712 40.800 -0.080 0.000 1.084 138 D HN 0.204 nan 8.370 nan 0.000 0.432 139 I N 0.567 121.097 120.570 -0.067 0.000 2.389 139 I HA 0.177 4.347 4.170 -0.000 0.000 0.288 139 I C 1.528 177.609 176.117 -0.060 0.000 0.999 139 I CA -0.275 60.966 61.300 -0.097 0.000 1.129 139 I CB 1.707 39.520 38.000 -0.311 0.000 1.288 139 I HN 0.113 nan 8.210 nan 0.000 0.444 140 S N 2.712 118.419 115.700 0.012 0.000 2.515 140 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 140 S C 0.751 175.382 174.600 0.052 0.000 0.987 140 S CA 0.946 59.179 58.200 0.055 0.000 0.936 140 S CB -0.213 63.074 63.200 0.144 0.000 0.766 140 S HN 0.795 nan 8.310 nan 0.000 0.528 141 D N -0.190 120.225 120.400 0.025 0.000 2.740 141 D HA 0.200 4.840 4.640 -0.000 0.000 0.301 141 D C 0.798 177.037 176.300 -0.101 0.000 1.408 141 D CA -0.527 53.424 54.000 -0.082 0.000 0.808 141 D CB -0.969 39.980 40.800 0.248 0.000 1.128 141 D HN 0.435 nan 8.370 nan 0.000 0.465 142 I N 0.421 120.900 120.570 -0.152 0.000 2.394 142 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 142 I C 2.048 178.059 176.117 -0.177 0.000 1.136 142 I CA 1.151 62.333 61.300 -0.198 0.000 1.425 142 I CB 0.261 38.059 38.000 -0.338 0.000 1.079 142 I HN 0.140 nan 8.210 nan 0.000 0.425 143 A N 0.082 122.766 122.820 -0.227 0.000 1.877 143 A HA -0.300 4.020 4.320 -0.000 0.000 0.216 143 A C 2.196 179.640 177.584 -0.234 0.000 1.186 143 A CA 1.948 53.845 52.037 -0.233 0.000 0.620 143 A CB -0.766 18.065 19.000 -0.283 0.000 0.822 143 A HN 0.525 nan 8.150 nan 0.000 0.443 144 Q N -0.829 118.794 119.800 -0.295 0.000 2.096 144 Q HA -0.076 4.263 4.340 -0.000 0.000 0.204 144 Q C 0.677 176.685 176.000 0.014 0.000 0.982 144 Q CA 0.825 56.551 55.803 -0.127 0.000 0.850 144 Q CB -0.421 28.320 28.738 0.004 0.000 0.901 144 Q HN 0.419 nan 8.270 nan 0.000 0.422 148 N N 0.524 119.289 118.700 0.108 0.000 2.142 148 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 148 N C 1.686 177.233 175.510 0.061 0.000 1.023 148 N CA 2.408 55.524 53.050 0.110 0.000 0.852 148 N CB -0.293 38.237 38.487 0.072 0.000 0.998 148 N HN 0.579 nan 8.380 nan 0.000 0.424 149 T N -3.548 111.028 114.554 0.037 0.000 2.942 149 T HA 0.176 4.526 4.350 -0.000 0.000 0.265 149 T C 1.521 176.209 174.700 -0.020 0.000 1.062 149 T CA 1.037 63.081 62.100 -0.093 0.000 1.139 149 T CB -0.264 68.413 68.868 -0.318 0.000 0.883 149 T HN 0.303 nan 8.240 nan 0.000 0.468 150 G N 1.594 110.446 108.800 0.086 0.000 2.132 150 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.234 150 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.234 150 G C 0.108 175.002 174.900 -0.010 0.000 0.989 150 G CA 0.049 45.229 45.100 0.133 0.000 0.676 150 G HN 0.593 nan 8.290 nan 0.000 0.522 151 K N 0.863 121.155 120.400 -0.179 0.000 2.518 151 K HA 0.420 4.740 4.320 -0.000 0.000 0.244 151 K C 1.577 178.133 176.600 -0.073 0.000 1.232 151 K CA 0.283 56.286 56.287 -0.472 0.000 1.189 151 K CB 0.630 32.459 32.500 -1.119 0.000 1.737 151 K HN 0.568 nan 8.250 nan 0.000 0.333 152 V N -2.324 117.655 119.914 0.108 0.000 3.661 152 V HA 0.319 4.439 4.120 -0.000 0.000 0.271 152 V C 0.856 177.120 176.094 0.284 0.000 1.315 152 V CA 0.297 62.723 62.300 0.211 0.000 1.072 152 V CB -0.420 31.525 31.823 0.202 0.000 0.830 152 V HN 0.633 nan 8.190 nan 0.000 0.443 153 G N 0.721 109.644 108.800 0.205 0.000 2.642 153 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.231 153 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.231 153 G C -0.621 174.412 174.900 0.222 0.000 1.338 153 G CA 0.417 45.538 45.100 0.036 0.000 0.883 153 G HN 1.940 nan 8.290 nan 0.000 0.570 154 W N -2.591 118.670 121.300 -0.065 0.000 2.937 154 W HA 0.764 5.424 4.660 -0.000 0.000 0.360 154 W C -1.202 175.194 176.519 -0.205 0.000 1.215 154 W CA -1.479 55.756 57.345 -0.183 0.000 1.183 154 W CB 0.549 29.817 29.460 -0.320 0.000 1.458 154 W HN 0.638 nan 8.180 nan 0.000 0.574 155 L N 1.466 122.677 121.223 -0.020 0.000 2.319 155 L HA 0.649 4.989 4.340 -0.000 0.000 0.267 155 L C -1.127 175.669 176.870 -0.123 0.000 1.011 155 L CA -1.348 53.452 54.840 -0.067 0.000 0.818 155 L CB 1.461 43.523 42.059 0.006 0.000 1.316 155 L HN 0.500 nan 8.230 nan 0.000 0.432 156 Y N -0.594 119.796 120.300 0.149 0.000 2.524 156 Y HA 0.521 5.071 4.550 -0.000 0.000 0.344 156 Y C 0.315 176.280 175.900 0.109 0.000 1.012 156 Y CA -0.876 57.316 58.100 0.153 0.000 1.068 156 Y CB 2.181 40.748 38.460 0.179 0.000 1.249 156 Y HN 0.524 nan 8.280 nan 0.000 0.468 157 S N 0.556 116.421 115.700 0.274 0.000 2.565 157 S HA 0.642 5.112 4.470 -0.000 0.000 0.290 157 S C -0.976 173.736 174.600 0.187 0.000 1.150 157 S CA -0.756 57.553 58.200 0.180 0.000 1.058 157 S CB 1.232 64.505 63.200 0.122 0.000 1.032 157 S HN 0.429 nan 8.310 nan 0.000 0.510 158 V N 4.967 124.966 119.914 0.141 0.000 2.389 158 V HA 0.143 4.263 4.120 -0.000 0.000 0.264 158 V C 1.026 177.176 176.094 0.094 0.000 1.049 158 V CA -0.486 61.886 62.300 0.119 0.000 0.932 158 V CB 0.267 32.147 31.823 0.095 0.000 1.011 158 V HN 0.889 nan 8.190 nan 0.000 0.475 159 I N 3.786 124.413 120.570 0.096 0.000 2.617 159 I HA 0.126 4.295 4.170 -0.000 0.000 0.256 159 I C 1.092 177.240 176.117 0.052 0.000 1.167 159 I CA 1.007 62.349 61.300 0.071 0.000 1.469 159 I CB -0.480 37.564 38.000 0.073 0.000 1.098 159 I HN 0.686 nan 8.210 nan 0.000 0.436 160 A N 2.113 124.964 122.820 0.051 0.000 2.480 160 A HA 0.622 4.942 4.320 -0.000 0.000 0.289 160 A C -2.701 174.896 177.584 0.021 0.000 1.044 160 A CA -0.872 51.184 52.037 0.031 0.000 0.761 160 A CB 1.171 20.186 19.000 0.026 0.000 1.289 160 A HN -0.163 nan 8.150 nan 0.000 0.401 161 P HA 0.622 nan 4.420 nan 0.000 0.274 161 P C 0.461 177.740 177.300 -0.035 0.000 1.256 161 P CA 0.374 63.468 63.100 -0.011 0.000 0.795 161 P CB 1.366 33.061 31.700 -0.007 0.000 1.038 162 G N -0.596 108.164 108.800 -0.067 0.000 2.356 162 G HA2 0.116 4.076 3.960 -0.000 0.000 0.300 162 G HA3 0.116 4.076 3.960 -0.000 0.000 0.300 162 G C -1.585 173.226 174.900 -0.148 0.000 1.331 162 G CA -0.876 44.171 45.100 -0.088 0.000 0.905 162 G HN 0.407 nan 8.290 nan 0.000 0.587 163 K N -0.057 120.254 120.400 -0.148 0.000 2.350 163 K HA 0.514 4.834 4.320 -0.000 0.000 0.279 163 K C 0.497 176.909 176.600 -0.314 0.000 1.027 163 K CA -0.218 55.953 56.287 -0.195 0.000 0.969 163 K CB 1.553 33.969 32.500 -0.141 0.000 0.954 163 K HN 0.981 nan 8.250 nan 0.000 0.474 164 V N -1.856 117.783 119.914 -0.460 0.000 3.156 164 V HA 0.810 4.929 4.120 -0.000 0.000 0.311 164 V C -0.570 175.197 176.094 -0.545 0.000 1.208 164 V CA -0.861 60.951 62.300 -0.814 0.000 1.063 164 V CB 1.878 32.677 31.823 -1.706 0.000 1.098 164 V HN 0.856 nan 8.190 nan 0.000 0.452 165 S N -0.897 114.522 115.700 -0.469 0.000 2.578 165 S HA 0.684 5.153 4.470 -0.000 0.000 0.272 165 S C 0.486 175.200 174.600 0.190 0.000 1.145 165 S CA 0.167 58.316 58.200 -0.084 0.000 0.835 165 S CB 1.315 64.476 63.200 -0.066 0.000 1.104 165 S HN 2.277 nan 8.310 nan 0.000 0.458 166 A N 1.381 124.283 122.820 0.138 0.000 2.172 166 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 166 A C 1.315 178.965 177.584 0.110 0.000 1.154 166 A CA 1.439 53.558 52.037 0.137 0.000 0.701 166 A CB -0.503 18.518 19.000 0.035 0.000 0.789 166 A HN 0.803 nan 8.150 nan 0.000 0.465 167 D N -0.538 119.921 120.400 0.099 0.000 2.367 167 D HA 0.246 4.886 4.640 -0.000 0.000 0.207 167 D C 0.591 176.958 176.300 0.111 0.000 1.034 167 D CA 0.679 54.725 54.000 0.077 0.000 0.861 167 D CB 0.312 41.138 40.800 0.043 0.000 0.943 167 D HN 0.368 nan 8.370 nan 0.000 0.515 168 A N 2.552 125.483 122.820 0.186 0.000 2.260 168 A HA 0.483 4.803 4.320 -0.000 0.000 0.308 168 A C -2.343 175.445 177.584 0.341 0.000 1.254 168 A CA -1.181 50.998 52.037 0.237 0.000 0.874 168 A CB 1.043 20.157 19.000 0.191 0.000 1.153 168 A HN -0.102 nan 8.150 nan 0.000 0.527 169 P HA 0.296 nan 4.420 nan 0.000 0.276 169 P C -0.726 176.684 177.300 0.184 0.000 1.261 169 P CA -0.345 62.848 63.100 0.155 0.000 0.800 169 P CB 0.810 32.583 31.700 0.120 0.000 1.066 170 L N 1.318 122.596 121.223 0.092 0.000 2.265 170 L HA 0.280 4.620 4.340 -0.000 0.000 0.288 170 L C 0.693 177.777 176.870 0.357 0.000 1.058 170 L CA -0.140 54.775 54.840 0.125 0.000 0.809 170 L CB 0.186 42.185 42.059 -0.099 0.000 1.179 170 L HN 0.308 nan 8.230 nan 0.000 0.429 171 E N 3.610 124.036 120.200 0.376 0.000 2.133 171 E HA 0.303 4.653 4.350 -0.000 0.000 0.274 171 E C -0.755 176.062 176.600 0.362 0.000 0.930 171 E CA -0.908 55.690 56.400 0.330 0.000 0.770 171 E CB 2.245 32.062 29.700 0.196 0.000 1.104 171 E HN 0.276 nan 8.360 nan 0.000 0.403 172 L N 3.993 125.395 121.223 0.298 0.000 2.455 172 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 172 L C 0.023 176.843 176.870 -0.084 0.000 1.174 172 L CA 0.654 55.436 54.840 -0.096 0.000 0.869 172 L CB 1.029 43.031 42.059 -0.096 0.000 1.130 172 L HN 0.582 nan 8.230 nan 0.000 0.474 173 V N 2.847 122.657 119.914 -0.173 0.000 3.426 173 V HA 0.358 4.478 4.120 -0.000 0.000 0.279 173 V C 0.154 176.178 176.094 -0.118 0.000 1.544 173 V CA 0.466 62.716 62.300 -0.084 0.000 1.017 173 V CB 0.707 32.516 31.823 -0.023 0.000 0.821 173 V HN 0.849 nan 8.190 nan 0.000 0.432 174 S N 0.358 115.947 115.700 -0.185 0.000 2.603 174 S HA 0.534 5.004 4.470 -0.000 0.000 0.274 174 S C -0.853 173.602 174.600 -0.242 0.000 1.168 174 S CA -0.604 57.481 58.200 -0.192 0.000 0.963 174 S CB 1.932 65.036 63.200 -0.161 0.000 1.078 174 S HN 0.408 nan 8.310 nan 0.000 0.477 175 R N 2.308 122.646 120.500 -0.269 0.000 2.320 175 R HA 0.575 4.915 4.340 -0.000 0.000 0.319 175 R C 0.208 176.231 176.300 -0.461 0.000 0.969 175 R CA -0.517 55.423 56.100 -0.267 0.000 0.857 175 R CB 0.445 30.666 30.300 -0.132 0.000 1.160 175 R HN 0.481 nan 8.270 nan 0.000 0.491 176 V N 0.589 120.314 119.914 -0.316 0.000 3.528 176 V HA 0.343 4.463 4.120 -0.000 0.000 0.294 176 V C 0.129 176.117 176.094 -0.177 0.000 1.404 176 V CA 0.374 62.474 62.300 -0.333 0.000 1.065 176 V CB -0.058 31.634 31.823 -0.218 0.000 0.904 176 V HN 0.576 nan 8.190 nan 0.000 0.435 177 S N 0.631 116.296 115.700 -0.057 0.000 2.651 177 S HA 0.582 5.052 4.470 -0.000 0.000 0.279 177 S C -0.725 173.957 174.600 0.137 0.000 1.148 177 S CA 0.185 58.413 58.200 0.047 0.000 0.837 177 S CB 2.218 65.441 63.200 0.039 0.000 1.138 177 S HN 0.475 nan 8.310 nan 0.000 0.478 178 D N 0.842 121.337 120.400 0.159 0.000 2.772 178 D HA 0.271 4.911 4.640 -0.000 0.000 0.272 178 D C -0.590 175.864 176.300 0.257 0.000 1.314 178 D CA -0.274 53.853 54.000 0.211 0.000 0.835 178 D CB 0.130 40.993 40.800 0.105 0.000 1.080 178 D HN 0.270 nan 8.370 nan 0.000 0.482 179 V N 1.475 121.528 119.914 0.233 0.000 2.378 179 V HA 0.390 4.510 4.120 -0.000 0.000 0.288 179 V C 0.755 176.794 176.094 -0.092 0.000 1.016 179 V CA -0.640 61.690 62.300 0.051 0.000 0.840 179 V CB 1.330 33.149 31.823 -0.007 0.000 0.994 179 V HN 0.406 nan 8.190 nan 0.000 0.431 180 T N 1.846 116.190 114.554 -0.350 0.000 2.816 180 T HA 0.368 4.717 4.350 -0.000 0.000 0.282 180 T C 1.299 175.752 174.700 -0.412 0.000 0.993 180 T CA -0.451 61.265 62.100 -0.640 0.000 0.994 180 T CB 1.567 69.988 68.868 -0.746 0.000 1.025 180 T HN 0.152 nan 8.240 nan 0.000 0.529 181 V N 1.418 121.050 119.914 -0.470 0.000 2.332 181 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 181 V C 3.036 178.980 176.094 -0.249 0.000 1.055 181 V CA 2.397 64.473 62.300 -0.374 0.000 1.038 181 V CB -1.178 30.375 31.823 -0.450 0.000 0.651 181 V HN 1.045 nan 8.190 nan 0.000 0.450 182 Q N 0.609 120.268 119.800 -0.234 0.000 2.077 182 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 182 Q C 2.238 178.165 176.000 -0.122 0.000 0.989 182 Q CA 2.569 58.289 55.803 -0.137 0.000 0.853 182 Q CB -0.200 28.460 28.738 -0.129 0.000 0.907 182 Q HN 0.883 nan 8.270 nan 0.000 0.418 183 E N -0.373 119.736 120.200 -0.151 0.000 2.152 183 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 183 E C 1.972 178.504 176.600 -0.113 0.000 0.983 183 E CA 0.804 57.139 56.400 -0.107 0.000 0.818 183 E CB -0.314 29.330 29.700 -0.093 0.000 0.758 183 E HN 0.424 nan 8.360 nan 0.000 0.467 184 A N 2.114 124.847 122.820 -0.145 0.000 1.902 184 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 184 A C 2.534 180.032 177.584 -0.144 0.000 1.181 184 A CA 1.904 53.869 52.037 -0.119 0.000 0.623 184 A CB -0.758 18.122 19.000 -0.200 0.000 0.818 184 A HN 0.382 nan 8.150 nan 0.000 0.443 185 A N -0.195 122.499 122.820 -0.210 0.000 1.902 185 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 185 A C 2.506 179.867 177.584 -0.371 0.000 1.181 185 A CA 2.069 53.907 52.037 -0.331 0.000 0.623 185 A CB -1.001 17.998 19.000 -0.002 0.000 0.818 185 A HN 1.057 nan 8.150 nan 0.000 0.443 186 A N -0.062 122.606 122.820 -0.252 0.000 1.902 186 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 186 A C 2.109 179.631 177.584 -0.103 0.000 1.181 186 A CA 1.533 53.446 52.037 -0.206 0.000 0.623 186 A CB -0.609 18.400 19.000 0.014 0.000 0.818 186 A HN 0.493 nan 8.150 nan 0.000 0.443 187 I N -0.421 120.095 120.570 -0.091 0.000 2.286 187 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 187 I C 2.883 178.981 176.117 -0.033 0.000 1.115 187 I CA 1.040 62.327 61.300 -0.021 0.000 1.392 187 I CB -0.207 37.800 38.000 0.011 0.000 1.065 187 I HN 0.379 nan 8.210 nan 0.000 0.418 188 A N -0.079 122.561 122.820 -0.299 0.000 1.898 188 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 188 A C 1.804 179.156 177.584 -0.388 0.000 1.183 188 A CA 1.014 52.700 52.037 -0.585 0.000 0.622 188 A CB -0.379 17.806 19.000 -1.357 0.000 0.824 188 A HN 0.563 nan 8.150 nan 0.000 0.444 189 W N -1.102 120.132 121.300 -0.109 0.000 2.868 189 W HA 0.305 4.965 4.660 -0.000 0.000 0.320 189 W C 0.434 177.073 176.519 0.201 0.000 1.076 189 W CA -0.366 56.945 57.345 -0.056 0.000 1.576 189 W CB -0.565 28.746 29.460 -0.248 0.000 1.030 189 W HN 0.408 nan 8.180 nan 0.000 0.558 193 F N 1.858 121.861 119.950 0.088 0.000 2.604 193 F HA 0.263 4.790 4.527 -0.000 0.000 0.390 193 F C 0.329 176.071 175.800 -0.097 0.000 1.053 193 F CA 1.249 59.300 58.000 0.086 0.000 1.256 193 F CB 0.215 39.293 39.000 0.129 0.000 0.996 193 F HN 0.197 nan 8.300 nan 0.000 0.564 194 D N 5.176 125.070 120.400 -0.844 0.000 2.354 194 D HA 0.052 4.692 4.640 -0.000 0.000 0.230 194 D C 0.262 175.994 176.300 -0.948 0.000 1.361 194 D CA -0.336 53.281 54.000 -0.639 0.000 0.992 194 D CB 0.862 41.392 40.800 -0.450 0.000 1.409 194 D HN 0.669 nan 8.370 nan 0.000 0.573 195 D N 2.136 122.301 120.400 -0.391 0.000 2.149 195 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 195 D C 1.144 177.384 176.300 -0.101 0.000 1.001 195 D CA 1.530 55.455 54.000 -0.125 0.000 0.849 195 D CB 0.517 41.388 40.800 0.118 0.000 0.939 195 D HN 0.362 nan 8.370 nan 0.000 0.449 196 D N -0.341 119.991 120.400 -0.114 0.000 2.097 196 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 196 D C 2.169 178.450 176.300 -0.032 0.000 0.989 196 D CA 0.804 54.780 54.000 -0.040 0.000 0.827 196 D CB -0.288 40.484 40.800 -0.048 0.000 0.966 196 D HN 0.339 nan 8.370 nan 0.000 0.456 197 Q N -0.142 119.548 119.800 -0.183 0.000 2.124 197 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 197 Q C 2.248 178.216 176.000 -0.053 0.000 0.977 197 Q CA 0.940 56.646 55.803 -0.162 0.000 0.850 197 Q CB -0.573 28.003 28.738 -0.270 0.000 0.901 197 Q HN 0.493 nan 8.270 nan 0.000 0.429 198 Y N -0.141 120.107 120.300 -0.088 0.000 2.242 198 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 198 Y C 2.352 178.239 175.900 -0.023 0.000 1.137 198 Y CA 0.806 58.852 58.100 -0.090 0.000 1.181 198 Y CB -1.010 37.353 38.460 -0.161 0.000 0.989 198 Y HN 0.391 nan 8.280 nan 0.000 0.527 199 H N 0.877 119.998 119.070 0.084 0.000 2.423 199 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 199 H C 2.442 177.792 175.328 0.036 0.000 1.075 199 H CA 1.544 57.623 56.048 0.052 0.000 1.342 199 H CB 0.167 29.946 29.762 0.029 0.000 1.395 199 H HN 0.325 nan 8.280 nan 0.000 0.530 200 R N 0.184 120.701 120.500 0.028 0.000 2.073 200 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 200 R C 2.440 178.714 176.300 -0.044 0.000 1.120 200 R CA 1.148 57.237 56.100 -0.017 0.000 0.967 200 R CB -0.283 30.036 30.300 0.032 0.000 0.862 200 R HN 0.268 nan 8.270 nan 0.000 0.436 201 L N 1.383 122.607 121.223 0.001 0.000 2.046 201 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 201 L C 1.979 178.844 176.870 -0.008 0.000 1.077 201 L CA 1.650 56.500 54.840 0.017 0.000 0.747 201 L CB -0.502 41.603 42.059 0.077 0.000 0.896 201 L HN 0.271 nan 8.230 nan 0.000 0.432 202 L N -1.024 120.177 121.223 -0.036 0.000 2.353 202 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 202 L C 2.226 179.037 176.870 -0.099 0.000 1.133 202 L CA 1.003 55.808 54.840 -0.058 0.000 0.798 202 L CB -0.471 41.544 42.059 -0.072 0.000 0.922 202 L HN 0.211 nan 8.230 nan 0.000 0.445 203 S N -0.567 115.047 115.700 -0.143 0.000 2.496 203 S HA 0.169 4.639 4.470 -0.000 0.000 0.224 203 S C 1.050 175.615 174.600 -0.059 0.000 0.996 203 S CA 0.233 58.361 58.200 -0.121 0.000 0.927 203 S CB -0.081 63.033 63.200 -0.144 0.000 0.774 203 S HN 0.365 nan 8.310 nan 0.000 0.524 204 A N 1.971 124.765 122.820 -0.044 0.000 2.454 204 A HA 0.655 4.975 4.320 -0.000 0.000 0.260 204 A C 0.644 178.207 177.584 -0.034 0.000 1.106 204 A CA -0.373 51.645 52.037 -0.031 0.000 0.780 204 A CB -0.145 18.836 19.000 -0.032 0.000 1.044 204 A HN 0.440 nan 8.150 nan 0.000 0.498 205 A N 2.132 124.931 122.820 -0.034 0.000 2.547 205 A HA 0.446 4.766 4.320 -0.000 0.000 0.233 205 A C 1.746 179.311 177.584 -0.032 0.000 1.067 205 A CA 0.803 52.820 52.037 -0.034 0.000 0.763 205 A CB -0.558 18.414 19.000 -0.046 0.000 1.007 205 A HN 2.749 nan 8.150 nan 0.000 0.506 206 G N -0.552 108.236 108.800 -0.020 0.000 2.196 206 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.268 206 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.268 206 G C 0.257 175.142 174.900 -0.025 0.000 0.975 206 G CA 0.536 45.629 45.100 -0.011 0.000 0.648 206 G HN 1.695 nan 8.290 nan 0.000 0.538 207 L N 2.747 123.951 121.223 -0.031 0.000 2.615 207 L HA 0.491 4.831 4.340 -0.000 0.000 0.271 207 L C 1.316 178.186 176.870 -0.000 0.000 1.183 207 L CA 0.359 55.178 54.840 -0.035 0.000 0.933 207 L CB 0.193 42.250 42.059 -0.003 0.000 1.199 207 L HN 0.784 nan 8.230 nan 0.000 0.487 208 S N 3.835 119.524 115.700 -0.018 0.000 2.559 208 S HA 0.005 4.475 4.470 -0.000 0.000 0.282 208 S C 1.196 175.856 174.600 0.100 0.000 1.336 208 S CA 0.094 58.316 58.200 0.037 0.000 1.037 208 S CB 0.439 63.650 63.200 0.019 0.000 0.853 208 S HN 0.785 nan 8.310 nan 0.000 0.523 209 K N 1.469 121.924 120.400 0.091 0.000 2.044 209 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 209 K C 2.637 179.307 176.600 0.116 0.000 1.049 209 K CA 1.885 58.225 56.287 0.089 0.000 0.927 209 K CB -0.496 32.046 32.500 0.070 0.000 0.713 209 K HN 0.888 nan 8.250 nan 0.000 0.443 210 S N -0.336 115.458 115.700 0.156 0.000 2.383 210 S HA -0.161 4.308 4.470 -0.000 0.000 0.227 210 S C 1.731 176.436 174.600 0.175 0.000 1.026 210 S CA 0.718 59.013 58.200 0.159 0.000 0.981 210 S CB -0.516 62.791 63.200 0.178 0.000 0.818 210 S HN 0.375 nan 8.310 nan 0.000 0.472 211 W N 2.402 123.693 121.300 -0.015 0.000 2.476 211 W HA 0.169 4.829 4.660 -0.000 0.000 0.281 211 W C 2.758 179.245 176.519 -0.055 0.000 1.230 211 W CA 1.060 58.377 57.345 -0.048 0.000 1.287 211 W CB -1.025 28.395 29.460 -0.066 0.000 1.108 211 W HN 0.269 nan 8.180 nan 0.000 0.567 212 T N -0.257 114.401 114.554 0.173 0.000 2.737 212 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 212 T C 1.867 176.587 174.700 0.033 0.000 1.038 212 T CA 1.582 63.730 62.100 0.080 0.000 1.144 212 T CB -0.283 68.623 68.868 0.063 0.000 0.866 212 T HN 0.108 nan 8.240 nan 0.000 0.434 213 R N 0.795 121.317 120.500 0.036 0.000 2.091 213 R HA -0.078 4.261 4.340 -0.000 0.000 0.238 213 R C 0.900 177.179 176.300 -0.035 0.000 1.136 213 R CA 1.182 57.287 56.100 0.009 0.000 0.959 213 R CB -0.569 29.744 30.300 0.021 0.000 0.856 213 R HN 0.297 nan 8.270 nan 0.000 0.437 217 K N 1.013 121.394 120.400 -0.030 0.000 2.057 217 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 217 K C 1.832 178.436 176.600 0.007 0.000 1.050 217 K CA 1.530 57.811 56.287 -0.010 0.000 0.935 217 K CB -0.172 32.317 32.500 -0.018 0.000 0.715 217 K HN 0.288 nan 8.250 nan 0.000 0.439 218 R N 0.679 121.146 120.500 -0.056 0.000 2.081 218 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 218 R C 2.509 178.954 176.300 0.241 0.000 1.131 218 R CA 1.218 57.338 56.100 0.033 0.000 0.960 218 R CB -0.257 29.866 30.300 -0.296 0.000 0.856 218 R HN 0.198 nan 8.270 nan 0.000 0.436 219 R N 0.645 121.235 120.500 0.150 0.000 2.083 219 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 219 R C 2.375 178.803 176.300 0.212 0.000 1.137 219 R CA 1.396 57.655 56.100 0.266 0.000 0.951 219 R CB -0.506 29.906 30.300 0.187 0.000 0.851 219 R HN 0.224 nan 8.270 nan 0.000 0.434 220 L N 0.479 121.776 121.223 0.124 0.000 2.072 220 L HA -0.134 4.205 4.340 -0.000 0.000 0.205 220 L C 2.771 179.683 176.870 0.070 0.000 1.079 220 L CA 1.488 56.378 54.840 0.085 0.000 0.752 220 L CB -0.518 41.574 42.059 0.055 0.000 0.906 220 L HN 0.296 nan 8.230 nan 0.000 0.436 221 S N -0.445 115.298 115.700 0.071 0.000 2.406 221 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 221 S C 1.670 176.272 174.600 0.003 0.000 1.020 221 S CA 0.743 58.965 58.200 0.036 0.000 0.965 221 S CB -0.002 63.218 63.200 0.033 0.000 0.798 221 S HN 0.559 nan 8.310 nan 0.000 0.488 222 G N 0.565 109.381 108.800 0.027 0.000 2.141 222 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 222 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 222 G C -0.093 174.558 174.900 -0.415 0.000 0.982 222 G CA 0.428 45.376 45.100 -0.252 0.000 0.662 222 G HN 0.687 nan 8.290 nan 0.000 0.527 223 K N -0.823 119.572 120.400 -0.010 0.000 2.480 223 K HA 0.673 4.993 4.320 -0.000 0.000 0.258 223 K C -0.387 176.347 176.600 0.225 0.000 0.990 223 K CA -1.092 55.230 56.287 0.058 0.000 0.857 223 K CB 1.775 34.273 32.500 -0.004 0.000 1.384 223 K HN 0.079 nan 8.250 nan 0.000 0.446 224 I N 3.459 124.139 120.570 0.182 0.000 2.304 224 I HA 0.050 4.220 4.170 -0.000 0.000 0.291 224 I C 0.705 176.795 176.117 -0.045 0.000 1.018 224 I CA -0.536 60.823 61.300 0.098 0.000 1.260 224 I CB 0.931 38.992 38.000 0.102 0.000 1.390 224 I HN 0.582 nan 8.210 nan 0.000 0.475 225 E N 5.730 125.911 120.200 -0.032 0.000 2.437 225 E HA -0.079 4.271 4.350 -0.000 0.000 0.263 225 E C -0.567 175.925 176.600 -0.180 0.000 1.030 225 E CA -0.327 56.046 56.400 -0.045 0.000 0.934 225 E CB 0.797 30.513 29.700 0.027 0.000 0.943 225 E HN 0.585 nan 8.360 nan 0.000 0.444 226 D N 1.153 121.473 120.400 -0.135 0.000 2.449 226 D HA -0.074 4.566 4.640 -0.000 0.000 0.236 226 D C -0.304 175.984 176.300 -0.021 0.000 1.149 226 D CA 0.072 53.970 54.000 -0.169 0.000 0.878 226 D CB 0.199 40.980 40.800 -0.032 0.000 1.198 226 D HN 0.395 nan 8.370 nan 0.000 0.446 227 F N 0.734 120.750 119.950 0.109 0.000 2.728 227 F HA 0.193 4.720 4.527 -0.000 0.000 0.314 227 F C 2.328 178.211 175.800 0.139 0.000 1.094 227 F CA -0.405 57.664 58.000 0.115 0.000 1.217 227 F CB -0.685 38.384 39.000 0.116 0.000 1.056 227 F HN 0.272 nan 8.300 nan 0.000 0.577 228 S N 0.808 116.684 115.700 0.292 0.000 2.365 228 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 228 S C 2.247 177.017 174.600 0.282 0.000 1.039 228 S CA 1.281 59.674 58.200 0.322 0.000 1.033 228 S CB -0.163 63.146 63.200 0.181 0.000 0.887 228 S HN 0.237 nan 8.310 nan 0.000 0.447 229 R N 1.141 121.750 120.500 0.182 0.000 2.073 229 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 229 R C 2.470 178.865 176.300 0.159 0.000 1.134 229 R CA 1.308 57.482 56.100 0.123 0.000 0.952 229 R CB -0.749 29.605 30.300 0.091 0.000 0.850 229 R HN 0.461 nan 8.270 nan 0.000 0.433 230 R N 0.822 121.440 120.500 0.196 0.000 2.081 230 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 230 R C 2.253 178.660 176.300 0.178 0.000 1.131 230 R CA 1.299 57.522 56.100 0.204 0.000 0.960 230 R CB -0.210 30.176 30.300 0.144 0.000 0.856 230 R HN 0.162 nan 8.270 nan 0.000 0.436 231 L N -1.532 119.744 121.223 0.087 0.000 2.209 231 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 231 L C 1.130 177.789 176.870 -0.352 0.000 1.094 231 L CA 0.806 55.540 54.840 -0.175 0.000 0.790 231 L CB -0.059 41.851 42.059 -0.249 0.000 0.932 231 L HN 0.313 nan 8.230 nan 0.000 0.447 232 W N -0.989 120.360 121.300 0.080 0.000 2.714 232 W HA 0.438 5.098 4.660 -0.000 0.000 0.353 232 W C 1.357 177.760 176.519 -0.193 0.000 0.999 232 W CA 0.400 57.749 57.345 0.006 0.000 1.629 232 W CB 0.266 29.725 29.460 -0.001 0.000 1.106 232 W HN 0.146 nan 8.180 nan 0.000 0.545 233 G N 2.549 111.141 108.800 -0.346 0.000 2.550 233 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.277 233 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.277 233 G C 1.326 176.073 174.900 -0.255 0.000 1.190 233 G CA 0.980 45.589 45.100 -0.818 0.000 0.971 233 G HN 0.266 nan 8.290 nan 0.000 0.559 234 K N 0.909 121.206 120.400 -0.171 0.000 2.283 234 K HA 0.192 4.512 4.320 -0.000 0.000 0.202 234 K C 1.971 178.560 176.600 -0.019 0.000 1.048 234 K CA 2.338 58.590 56.287 -0.058 0.000 0.948 234 K CB -0.366 32.121 32.500 -0.021 0.000 0.742 234 K HN 1.036 nan 8.250 nan 0.000 0.458 235 E N 1.845 122.051 120.200 0.009 0.000 2.494 235 E HA 0.153 4.503 4.350 -0.000 0.000 0.193 235 E C 0.845 177.430 176.600 -0.025 0.000 1.074 235 E CA 0.421 56.821 56.400 0.001 0.000 0.867 235 E CB -0.183 29.530 29.700 0.021 0.000 0.924 235 E HN 0.601 nan 8.360 nan 0.000 0.502 236 G N 0.000 108.821 108.800 0.035 0.000 5.446 236 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 236 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 236 G CA 0.000 45.127 45.100 0.044 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925