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 2nti_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVVYDDVRV LKDIIQALAR LVDEAVLKFK QDSVELVALD RAHISLISVN DATA SEQUENCE LPREMFKEYD VNDEFKFGFN TQYLMKILKV AKRKEAIEIA SESPDSVIIN DATA SEQUENCE IIGSTNREFN VRNLEVSEQE IPXXNLQFDI SATISSDGFK SAISEVSTVT DATA SEQUENCE DNVVVEGHED RILIKAEGES EVEVEFSKDT GGLQDLEFSK ESKNSYSAEY DATA SEQUENCE LDDVLSLTKL SDYVKISFGN QKPLQLFFNM EGGGKVTYLL APKV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.020 176.300 -0.466 0.000 1.140 1 M CA 0.000 55.038 55.300 -0.437 0.000 0.988 1 M CB 0.000 32.286 32.600 -0.523 0.000 1.302 2 K N 1.299 121.448 120.400 -0.418 0.000 2.565 2 K HA 0.782 5.102 4.320 0.000 0.000 0.251 2 K C -2.013 174.388 176.600 -0.332 0.000 0.956 2 K CA -0.670 55.407 56.287 -0.350 0.000 0.809 2 K CB 2.335 34.702 32.500 -0.221 0.000 1.267 2 K HN 1.364 nan 8.250 nan 0.000 0.438 3 V N 0.252 119.997 119.914 -0.281 0.000 2.876 3 V HA 0.776 4.896 4.120 0.000 0.000 0.312 3 V C -1.253 174.900 176.094 0.099 0.000 1.085 3 V CA -0.729 61.495 62.300 -0.126 0.000 0.945 3 V CB 1.936 33.613 31.823 -0.243 0.000 1.017 3 V HN 0.376 nan 8.190 nan 0.000 0.428 4 V N 4.535 124.606 119.914 0.262 0.000 2.483 4 V HA 0.510 4.630 4.120 0.000 0.000 0.297 4 V C -1.221 175.149 176.094 0.460 0.000 1.027 4 V CA -0.441 62.026 62.300 0.277 0.000 0.855 4 V CB 1.569 33.483 31.823 0.152 0.000 0.995 4 V HN 0.967 nan 8.190 nan 0.000 0.424 5 Y N 4.005 124.449 120.300 0.240 0.000 2.364 5 Y HA 0.461 5.011 4.550 0.000 0.000 0.340 5 Y C 0.936 176.847 175.900 0.018 0.000 0.975 5 Y CA -1.251 56.896 58.100 0.079 0.000 1.089 5 Y CB 1.931 40.364 38.460 -0.044 0.000 1.192 5 Y HN 0.813 nan 8.280 nan 0.000 0.454 6 D N 1.033 121.043 120.400 -0.649 0.000 2.355 6 D HA -0.013 4.627 4.640 0.000 0.000 0.218 6 D C -0.439 175.612 176.300 -0.414 0.000 1.004 6 D CA 0.611 54.366 54.000 -0.408 0.000 0.880 6 D CB 0.143 40.765 40.800 -0.296 0.000 0.911 6 D HN 0.400 nan 8.370 nan 0.000 0.528 7 D N 0.047 120.056 120.400 -0.652 0.000 2.363 7 D HA 0.029 4.669 4.640 0.000 0.000 0.258 7 D C 0.781 177.143 176.300 0.104 0.000 1.259 7 D CA -0.558 53.308 54.000 -0.223 0.000 0.921 7 D CB 1.312 41.991 40.800 -0.201 0.000 1.201 7 D HN -0.157 nan 8.370 nan 0.000 0.524 8 V N 3.895 123.867 119.914 0.097 0.000 2.828 8 V HA -0.183 3.937 4.120 0.000 0.000 0.260 8 V C 2.120 178.260 176.094 0.077 0.000 1.101 8 V CA 1.848 64.223 62.300 0.126 0.000 1.123 8 V CB -0.252 31.613 31.823 0.069 0.000 0.704 8 V HN 0.375 nan 8.190 nan 0.000 0.493 9 R N -0.672 119.860 120.500 0.053 0.000 2.092 9 R HA -0.082 4.258 4.340 0.000 0.000 0.231 9 R C 2.097 178.409 176.300 0.019 0.000 1.119 9 R CA 1.927 58.039 56.100 0.019 0.000 0.970 9 R CB -0.396 29.904 30.300 0.001 0.000 0.864 9 R HN 0.506 nan 8.270 nan 0.000 0.440 10 V N 0.575 120.530 119.914 0.068 0.000 2.358 10 V HA -0.201 3.919 4.120 0.000 0.000 0.246 10 V C 2.070 178.148 176.094 -0.027 0.000 1.047 10 V CA 1.446 63.766 62.300 0.033 0.000 1.035 10 V CB -0.458 31.438 31.823 0.122 0.000 0.658 10 V HN 0.284 nan 8.190 nan 0.000 0.452 11 L N 0.332 121.551 121.223 -0.007 0.000 2.093 11 L HA -0.125 4.215 4.340 0.000 0.000 0.208 11 L C 2.422 179.268 176.870 -0.040 0.000 1.085 11 L CA 1.967 56.777 54.840 -0.050 0.000 0.755 11 L CB -0.735 41.311 42.059 -0.021 0.000 0.904 11 L HN 0.231 nan 8.230 nan 0.000 0.435 12 K N -0.703 119.682 120.400 -0.025 0.000 2.097 12 K HA -0.190 4.130 4.320 0.000 0.000 0.206 12 K C 1.561 178.130 176.600 -0.051 0.000 1.049 12 K CA 1.678 57.944 56.287 -0.035 0.000 0.933 12 K CB -0.139 32.344 32.500 -0.027 0.000 0.717 12 K HN 0.376 nan 8.250 nan 0.000 0.442 13 D N 0.831 121.193 120.400 -0.064 0.000 2.144 13 D HA -0.130 4.510 4.640 0.000 0.000 0.199 13 D C 1.975 178.206 176.300 -0.114 0.000 0.984 13 D CA 1.024 54.967 54.000 -0.096 0.000 0.834 13 D CB -0.094 40.636 40.800 -0.117 0.000 0.955 13 D HN 0.310 nan 8.370 nan 0.000 0.465 14 I N 0.705 121.215 120.570 -0.101 0.000 2.163 14 I HA -0.204 3.966 4.170 0.000 0.000 0.240 14 I C 2.134 178.223 176.117 -0.047 0.000 1.081 14 I CA 0.529 61.776 61.300 -0.088 0.000 1.353 14 I CB -0.046 37.911 38.000 -0.071 0.000 1.054 14 I HN -0.057 nan 8.210 nan 0.000 0.407 15 I N 0.555 121.108 120.570 -0.027 0.000 2.394 15 I HA -0.271 3.899 4.170 0.000 0.000 0.251 15 I C 2.525 178.643 176.117 0.002 0.000 1.136 15 I CA 1.426 62.733 61.300 0.012 0.000 1.425 15 I CB -1.362 36.637 38.000 -0.002 0.000 1.079 15 I HN 0.422 nan 8.210 nan 0.000 0.425 16 Q N 0.876 120.657 119.800 -0.031 0.000 2.030 16 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 16 Q C 2.360 178.331 176.000 -0.049 0.000 0.986 16 Q CA 2.436 58.215 55.803 -0.040 0.000 0.843 16 Q CB 0.013 28.716 28.738 -0.057 0.000 0.904 16 Q HN 0.487 nan 8.270 nan 0.000 0.420 17 A N 0.654 123.430 122.820 -0.074 0.000 1.877 17 A HA -0.205 4.115 4.320 0.000 0.000 0.216 17 A C 2.011 179.564 177.584 -0.052 0.000 1.186 17 A CA 1.473 53.452 52.037 -0.097 0.000 0.620 17 A CB -0.901 18.010 19.000 -0.149 0.000 0.822 17 A HN 0.492 nan 8.150 nan 0.000 0.443 18 L N -0.113 121.101 121.223 -0.015 0.000 2.012 18 L HA -0.137 4.203 4.340 0.000 0.000 0.210 18 L C 2.655 179.538 176.870 0.021 0.000 1.073 18 L CA 2.379 57.234 54.840 0.024 0.000 0.748 18 L CB -0.649 41.446 42.059 0.060 0.000 0.891 18 L HN 0.347 nan 8.230 nan 0.000 0.431 19 A N -0.825 122.009 122.820 0.024 0.000 2.070 19 A HA -0.187 4.133 4.320 0.000 0.000 0.220 19 A C 2.275 179.856 177.584 -0.005 0.000 1.159 19 A CA 1.586 53.635 52.037 0.021 0.000 0.656 19 A CB -0.594 18.422 19.000 0.027 0.000 0.800 19 A HN 0.542 nan 8.150 nan 0.000 0.453 20 R N -1.024 119.462 120.500 -0.024 0.000 2.317 20 R HA 0.336 4.676 4.340 0.000 0.000 0.208 20 R C 0.915 177.187 176.300 -0.048 0.000 0.914 20 R CA 0.188 56.259 56.100 -0.048 0.000 1.060 20 R CB 0.031 30.288 30.300 -0.072 0.000 1.015 20 R HN 0.499 nan 8.270 nan 0.000 0.498 21 L N -1.468 119.751 121.223 -0.007 0.000 2.685 21 L HA 0.318 4.658 4.340 0.000 0.000 0.235 21 L C 0.083 176.973 176.870 0.033 0.000 1.070 21 L CA -0.055 54.805 54.840 0.034 0.000 0.888 21 L CB 1.019 43.138 42.059 0.101 0.000 1.203 21 L HN -0.114 nan 8.230 nan 0.000 0.499 22 V N -0.765 119.154 119.914 0.008 0.000 3.147 22 V HA 0.234 4.354 4.120 0.000 0.000 0.299 22 V C -0.938 175.140 176.094 -0.026 0.000 1.302 22 V CA -0.387 61.907 62.300 -0.010 0.000 1.015 22 V CB 2.411 34.215 31.823 -0.032 0.000 1.086 22 V HN 0.066 nan 8.190 nan 0.000 0.437 23 D N 2.130 122.511 120.400 -0.031 0.000 2.348 23 D HA 0.230 4.871 4.640 0.000 0.000 0.211 23 D C 0.033 176.292 176.300 -0.068 0.000 0.998 23 D CA 0.750 54.735 54.000 -0.026 0.000 0.873 23 D CB 0.445 41.240 40.800 -0.009 0.000 0.925 23 D HN 0.669 nan 8.370 nan 0.000 0.524 24 E N -0.465 119.654 120.200 -0.136 0.000 2.343 24 E HA 0.735 5.086 4.350 0.000 0.000 0.278 24 E C -1.255 175.115 176.600 -0.384 0.000 0.910 24 E CA -0.860 55.381 56.400 -0.264 0.000 0.757 24 E CB 2.752 32.337 29.700 -0.191 0.000 1.218 24 E HN 0.017 nan 8.360 nan 0.000 0.435 25 A N 1.266 123.644 122.820 -0.737 0.000 2.602 25 A HA 0.729 5.049 4.320 0.000 0.000 0.290 25 A C -1.617 175.445 177.584 -0.871 0.000 1.114 25 A CA -0.572 51.047 52.037 -0.697 0.000 0.683 25 A CB 1.648 20.306 19.000 -0.571 0.000 1.281 25 A HN 0.252 nan 8.150 nan 0.000 0.416 26 V N 0.938 120.607 119.914 -0.408 0.000 2.483 26 V HA 0.438 4.558 4.120 0.000 0.000 0.297 26 V C -1.061 175.051 176.094 0.031 0.000 1.027 26 V CA -0.375 61.816 62.300 -0.181 0.000 0.855 26 V CB 1.341 33.098 31.823 -0.110 0.000 0.995 26 V HN 0.729 nan 8.190 nan 0.000 0.424 27 L N 6.172 127.536 121.223 0.236 0.000 2.261 27 L HA 0.426 4.766 4.340 0.000 0.000 0.289 27 L C 0.326 177.272 176.870 0.126 0.000 1.059 27 L CA 0.228 55.175 54.840 0.178 0.000 0.816 27 L CB 0.651 42.891 42.059 0.301 0.000 1.191 27 L HN 0.507 nan 8.230 nan 0.000 0.431 28 K N 5.800 126.197 120.400 -0.005 0.000 2.266 28 K HA 0.273 4.593 4.320 0.000 0.000 0.274 28 K C -1.066 175.544 176.600 0.017 0.000 1.090 28 K CA -0.332 55.992 56.287 0.063 0.000 0.925 28 K CB 0.429 32.953 32.500 0.041 0.000 1.225 28 K HN 0.298 nan 8.250 nan 0.000 0.458 29 F N 3.492 123.551 119.950 0.182 0.000 2.444 29 F HA 0.200 4.727 4.527 0.000 0.000 0.360 29 F C 0.901 176.778 175.800 0.129 0.000 1.106 29 F CA -0.016 58.069 58.000 0.142 0.000 1.170 29 F CB 0.558 39.614 39.000 0.094 0.000 1.113 29 F HN 0.163 nan 8.300 nan 0.000 0.521 30 K N 2.179 122.745 120.400 0.278 0.000 2.279 30 K HA 0.310 4.630 4.320 0.000 0.000 0.238 30 K C 0.664 177.432 176.600 0.280 0.000 1.084 30 K CA -0.946 55.472 56.287 0.218 0.000 0.885 30 K CB 1.344 33.930 32.500 0.143 0.000 1.319 30 K HN 0.489 nan 8.250 nan 0.000 0.494 31 Q N 0.738 120.659 119.800 0.202 0.000 2.135 31 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 31 Q C 0.495 176.622 176.000 0.212 0.000 0.981 31 Q CA 2.252 58.184 55.803 0.215 0.000 0.856 31 Q CB 0.074 28.885 28.738 0.122 0.000 0.902 31 Q HN 0.518 nan 8.270 nan 0.000 0.425 32 D N -1.786 118.673 120.400 0.098 0.000 2.449 32 D HA 0.057 4.698 4.640 0.000 0.000 0.210 32 D C 0.195 176.416 176.300 -0.132 0.000 1.094 32 D CA 0.231 54.205 54.000 -0.043 0.000 0.846 32 D CB 0.504 41.299 40.800 -0.008 0.000 1.003 32 D HN 0.090 nan 8.370 nan 0.000 0.504 33 S N -0.986 114.712 115.700 -0.002 0.000 2.595 33 S HA 0.507 4.977 4.470 0.000 0.000 0.270 33 S C -1.341 173.328 174.600 0.116 0.000 1.145 33 S CA -0.989 57.223 58.200 0.020 0.000 0.825 33 S CB 1.392 64.609 63.200 0.028 0.000 1.107 33 S HN -0.085 nan 8.310 nan 0.000 0.461 34 V N 1.751 121.709 119.914 0.073 0.000 2.394 34 V HA 0.574 4.694 4.120 0.000 0.000 0.282 34 V C -0.033 176.031 176.094 -0.050 0.000 1.031 34 V CA -0.325 61.918 62.300 -0.095 0.000 0.881 34 V CB 0.934 32.611 31.823 -0.242 0.000 0.982 34 V HN 0.914 nan 8.190 nan 0.000 0.451 35 E N 3.745 123.908 120.200 -0.061 0.000 2.227 35 E HA 0.770 5.120 4.350 0.000 0.000 0.268 35 E C -1.210 175.379 176.600 -0.019 0.000 0.907 35 E CA -0.795 55.597 56.400 -0.014 0.000 0.786 35 E CB 2.991 32.698 29.700 0.011 0.000 1.191 35 E HN 0.562 nan 8.360 nan 0.000 0.411 36 L N 2.263 123.489 121.223 0.005 0.000 2.505 36 L HA 0.497 4.837 4.340 0.000 0.000 0.266 36 L C -1.938 174.943 176.870 0.019 0.000 0.954 36 L CA -0.684 54.163 54.840 0.013 0.000 0.852 36 L CB 1.683 43.762 42.059 0.034 0.000 1.282 36 L HN 0.351 nan 8.230 nan 0.000 0.403 37 V N 3.893 123.809 119.914 0.004 0.000 2.638 37 V HA 0.951 5.071 4.120 0.000 0.000 0.306 37 V C -0.406 175.677 176.094 -0.018 0.000 1.052 37 V CA -0.177 62.126 62.300 0.004 0.000 0.885 37 V CB 1.646 33.468 31.823 -0.000 0.000 0.999 37 V HN 0.873 nan 8.190 nan 0.000 0.424 38 A N 4.701 127.515 122.820 -0.010 0.000 2.488 38 A HA 0.880 5.200 4.320 0.000 0.000 0.298 38 A C -1.595 175.973 177.584 -0.027 0.000 1.044 38 A CA -0.442 51.576 52.037 -0.031 0.000 0.693 38 A CB 1.568 20.551 19.000 -0.028 0.000 1.272 38 A HN 0.710 nan 8.150 nan 0.000 0.402 39 L N 2.207 123.388 121.223 -0.071 0.000 2.334 39 L HA 0.459 4.799 4.340 0.000 0.000 0.275 39 L C -0.077 176.767 176.870 -0.044 0.000 1.036 39 L CA -0.220 54.556 54.840 -0.105 0.000 0.807 39 L CB 1.459 43.349 42.059 -0.282 0.000 1.231 39 L HN 0.830 nan 8.230 nan 0.000 0.438 40 D N 2.743 123.155 120.400 0.021 0.000 2.362 40 D HA 0.051 4.691 4.640 0.000 0.000 0.242 40 D C 0.763 177.123 176.300 0.100 0.000 1.132 40 D CA -0.431 53.629 54.000 0.099 0.000 0.907 40 D CB 0.790 41.731 40.800 0.234 0.000 1.195 40 D HN 0.300 nan 8.370 nan 0.000 0.429 41 R N 2.095 122.666 120.500 0.119 0.000 2.113 41 R HA -0.174 4.166 4.340 0.000 0.000 0.244 41 R C 1.766 178.214 176.300 0.247 0.000 1.142 41 R CA 1.963 58.151 56.100 0.147 0.000 0.953 41 R CB -1.489 28.871 30.300 0.100 0.000 0.860 41 R HN 0.686 nan 8.270 nan 0.000 0.438 42 A N -0.179 122.773 122.820 0.220 0.000 2.238 42 A HA -0.013 4.307 4.320 0.000 0.000 0.208 42 A C -0.132 177.610 177.584 0.262 0.000 1.177 42 A CA 0.198 52.355 52.037 0.200 0.000 0.804 42 A CB -0.512 18.587 19.000 0.166 0.000 0.823 42 A HN 0.583 nan 8.150 nan 0.000 0.482 43 H N -2.859 116.238 119.070 0.045 0.000 2.969 43 H HA -0.151 4.405 4.556 0.000 0.000 0.269 43 H C 0.454 175.775 175.328 -0.012 0.000 1.230 43 H CA 0.744 56.802 56.048 0.017 0.000 1.123 43 H CB -1.429 28.337 29.762 0.007 0.000 1.289 43 H HN 0.539 nan 8.280 nan 0.000 0.364 44 I N 0.012 120.610 120.570 0.047 0.000 3.526 44 I HA -0.010 4.160 4.170 0.000 0.000 0.294 44 I C 1.095 177.137 176.117 -0.126 0.000 1.229 44 I CA 0.985 62.231 61.300 -0.090 0.000 1.408 44 I CB 0.724 38.556 38.000 -0.280 0.000 1.127 44 I HN 0.264 nan 8.210 nan 0.000 0.439 45 S N 0.605 116.282 115.700 -0.038 0.000 2.570 45 S HA 0.785 5.255 4.470 0.000 0.000 0.286 45 S C -0.943 173.641 174.600 -0.027 0.000 1.099 45 S CA -0.726 57.438 58.200 -0.061 0.000 0.913 45 S CB 2.322 65.623 63.200 0.169 0.000 1.085 45 S HN 0.101 nan 8.310 nan 0.000 0.480 46 L N 2.038 123.195 121.223 -0.109 0.000 2.431 46 L HA 0.818 5.158 4.340 0.000 0.000 0.266 46 L C -1.687 175.220 176.870 0.062 0.000 0.978 46 L CA -1.006 53.822 54.840 -0.021 0.000 0.822 46 L CB 1.760 43.788 42.059 -0.052 0.000 1.310 46 L HN 0.916 nan 8.230 nan 0.000 0.409 47 I N 3.169 123.825 120.570 0.144 0.000 2.404 47 I HA 0.601 4.771 4.170 0.000 0.000 0.293 47 I C -0.893 175.293 176.117 0.115 0.000 0.992 47 I CA 0.370 61.790 61.300 0.201 0.000 1.149 47 I CB 1.975 40.101 38.000 0.210 0.000 1.315 47 I HN 0.597 nan 8.210 nan 0.000 0.446 48 S N 5.755 121.531 115.700 0.126 0.000 2.605 48 S HA 0.773 5.243 4.470 0.000 0.000 0.308 48 S C -1.272 173.387 174.600 0.099 0.000 1.113 48 S CA -0.492 57.765 58.200 0.096 0.000 1.049 48 S CB 1.144 64.404 63.200 0.101 0.000 1.001 48 S HN 0.455 nan 8.310 nan 0.000 0.480 49 V N 4.929 124.883 119.914 0.067 0.000 2.588 49 V HA 0.556 4.676 4.120 0.000 0.000 0.304 49 V C -0.497 175.622 176.094 0.042 0.000 1.042 49 V CA -0.918 61.411 62.300 0.049 0.000 0.877 49 V CB 1.875 33.712 31.823 0.024 0.000 0.996 49 V HN 0.866 nan 8.190 nan 0.000 0.425 50 N N 3.984 122.712 118.700 0.046 0.000 2.461 50 N HA 0.614 5.354 4.740 0.000 0.000 0.284 50 N C -1.434 174.099 175.510 0.039 0.000 1.049 50 N CA -0.427 52.651 53.050 0.047 0.000 0.889 50 N CB 1.289 39.815 38.487 0.066 0.000 1.365 50 N HN 0.636 nan 8.380 nan 0.000 0.499 51 L N 4.848 126.106 121.223 0.058 0.000 2.324 51 L HA 0.555 4.895 4.340 0.000 0.000 0.274 51 L C -2.114 174.861 176.870 0.174 0.000 1.012 51 L CA -1.898 52.998 54.840 0.094 0.000 0.859 51 L CB 1.471 43.599 42.059 0.115 0.000 1.224 51 L HN 0.377 nan 8.230 nan 0.000 0.429 52 P HA 0.051 nan 4.420 nan 0.000 0.271 52 P C 0.466 177.805 177.300 0.065 0.000 1.216 52 P CA -0.451 62.673 63.100 0.041 0.000 0.776 52 P CB 0.695 32.410 31.700 0.025 0.000 0.881 53 R N 2.374 122.736 120.500 -0.229 0.000 2.170 53 R HA -0.214 4.126 4.340 0.000 0.000 0.242 53 R C 0.936 177.220 176.300 -0.026 0.000 1.145 53 R CA 1.736 57.511 56.100 -0.541 0.000 0.984 53 R CB -0.918 28.765 30.300 -1.029 0.000 0.869 53 R HN 0.296 nan 8.270 nan 0.000 0.455 54 E N 1.584 121.788 120.200 0.006 0.000 2.204 54 E HA -0.176 4.174 4.350 0.000 0.000 0.195 54 E C 2.037 178.700 176.600 0.106 0.000 0.990 54 E CA 1.849 58.282 56.400 0.055 0.000 0.821 54 E CB -0.270 29.447 29.700 0.029 0.000 0.750 54 E HN 0.694 nan 8.360 nan 0.000 0.477 55 M N -1.210 118.469 119.600 0.132 0.000 2.558 55 M HA 0.175 4.655 4.480 0.000 0.000 0.255 55 M C -0.268 176.108 176.300 0.126 0.000 1.113 55 M CA 0.477 55.832 55.300 0.092 0.000 1.097 55 M CB 0.194 32.806 32.600 0.020 0.000 1.426 55 M HN -0.202 nan 8.290 nan 0.000 0.488 56 F N 1.984 122.066 119.950 0.221 0.000 2.384 56 F HA 0.333 4.860 4.527 0.000 0.000 0.338 56 F C 1.520 177.435 175.800 0.191 0.000 1.103 56 F CA -0.489 57.701 58.000 0.316 0.000 1.157 56 F CB 1.080 40.314 39.000 0.390 0.000 1.167 56 F HN -0.006 nan 8.300 nan 0.000 0.529 57 K N 1.069 121.659 120.400 0.317 0.000 2.001 57 K HA -0.030 4.290 4.320 0.000 0.000 0.208 57 K C -0.036 176.685 176.600 0.202 0.000 1.048 57 K CA 1.332 57.728 56.287 0.181 0.000 0.932 57 K CB 0.132 32.691 32.500 0.098 0.000 0.715 57 K HN 0.674 nan 8.250 nan 0.000 0.437 58 E N -1.052 119.296 120.200 0.247 0.000 2.227 58 E HA 0.212 4.562 4.350 0.000 0.000 0.268 58 E C -1.841 174.923 176.600 0.273 0.000 0.907 58 E CA -0.807 55.710 56.400 0.195 0.000 0.786 58 E CB 1.796 31.560 29.700 0.107 0.000 1.191 58 E HN 0.110 nan 8.360 nan 0.000 0.411 59 Y N 1.940 122.263 120.300 0.039 0.000 2.347 59 Y HA 0.130 4.680 4.550 0.000 0.000 0.339 59 Y C -1.566 174.310 175.900 -0.040 0.000 1.152 59 Y CA -0.686 57.394 58.100 -0.033 0.000 1.321 59 Y CB 0.951 39.396 38.460 -0.024 0.000 1.137 59 Y HN 0.396 nan 8.280 nan 0.000 0.486 60 D N 4.710 124.963 120.400 -0.245 0.000 2.479 60 D HA 0.472 5.112 4.640 0.000 0.000 0.247 60 D C -1.582 174.548 176.300 -0.283 0.000 1.119 60 D CA -0.027 53.870 54.000 -0.172 0.000 0.922 60 D CB 0.720 41.439 40.800 -0.136 0.000 1.014 60 D HN 0.152 nan 8.370 nan 0.000 0.510 61 V N 4.827 124.612 119.914 -0.216 0.000 2.447 61 V HA 0.304 4.424 4.120 0.000 0.000 0.292 61 V C 0.746 176.847 176.094 0.011 0.000 1.021 61 V CA -0.854 61.356 62.300 -0.150 0.000 0.850 61 V CB 1.507 33.215 31.823 -0.192 0.000 1.005 61 V HN 0.390 nan 8.190 nan 0.000 0.426 62 N N 2.069 120.771 118.700 0.003 0.000 2.402 62 N HA 0.091 4.831 4.740 0.000 0.000 0.174 62 N C 0.151 175.692 175.510 0.052 0.000 1.027 62 N CA 0.335 53.405 53.050 0.033 0.000 0.891 62 N CB 0.857 39.353 38.487 0.014 0.000 1.016 62 N HN 0.678 nan 8.380 nan 0.000 0.439 63 D N 0.595 121.029 120.400 0.058 0.000 2.753 63 D HA 0.031 4.672 4.640 0.000 0.000 0.224 63 D C -1.181 175.190 176.300 0.118 0.000 1.213 63 D CA -0.411 53.636 54.000 0.078 0.000 0.833 63 D CB 2.587 43.425 40.800 0.063 0.000 1.607 63 D HN -0.055 nan 8.370 nan 0.000 0.463 64 E N 2.261 122.535 120.200 0.123 0.000 2.868 64 E HA -0.093 4.257 4.350 0.000 0.000 0.246 64 E C -1.250 175.474 176.600 0.206 0.000 0.962 64 E CA 0.371 56.864 56.400 0.155 0.000 0.955 64 E CB 0.087 29.848 29.700 0.102 0.000 0.903 64 E HN 0.188 nan 8.360 nan 0.000 0.524 65 F N 4.801 124.826 119.950 0.125 0.000 2.444 65 F HA 0.377 4.904 4.527 0.000 0.000 0.342 65 F C -0.597 175.352 175.800 0.248 0.000 1.121 65 F CA -0.863 57.214 58.000 0.128 0.000 0.997 65 F CB 1.118 40.134 39.000 0.028 0.000 1.130 65 F HN 0.226 nan 8.300 nan 0.000 0.454 66 K N 7.103 127.179 120.400 -0.541 0.000 2.281 66 K HA 0.209 4.529 4.320 0.000 0.000 0.272 66 K C -1.378 175.033 176.600 -0.314 0.000 1.048 66 K CA -0.667 55.468 56.287 -0.254 0.000 0.898 66 K CB 1.186 33.584 32.500 -0.170 0.000 1.128 66 K HN 0.482 nan 8.250 nan 0.000 0.460 67 F N 2.862 122.823 119.950 0.018 0.000 2.335 67 F HA 0.371 4.899 4.527 0.000 0.000 0.365 67 F C 0.171 176.142 175.800 0.287 0.000 1.122 67 F CA -1.285 56.861 58.000 0.244 0.000 1.151 67 F CB 0.516 39.894 39.000 0.629 0.000 1.282 67 F HN 0.503 nan 8.300 nan 0.000 0.513 68 G N 6.580 115.458 108.800 0.130 0.000 2.332 68 G HA2 0.537 4.497 3.960 0.000 0.000 0.310 68 G HA3 0.537 4.497 3.960 0.000 0.000 0.310 68 G C -1.557 173.254 174.900 -0.149 0.000 1.123 68 G CA -0.476 44.547 45.100 -0.128 0.000 0.873 68 G HN 0.672 nan 8.290 nan 0.000 0.460 69 F N 0.211 119.939 119.950 -0.369 0.000 2.686 69 F HA 0.546 5.073 4.527 0.000 0.000 0.311 69 F C -0.751 174.949 175.800 -0.167 0.000 1.128 69 F CA -1.818 55.985 58.000 -0.328 0.000 0.946 69 F CB 1.617 40.243 39.000 -0.623 0.000 1.336 69 F HN 0.387 nan 8.300 nan 0.000 0.457 70 N N 1.144 119.913 118.700 0.116 0.000 2.422 70 N HA 0.105 4.845 4.740 0.000 0.000 0.264 70 N C 0.960 176.637 175.510 0.278 0.000 1.063 70 N CA 0.596 53.709 53.050 0.105 0.000 0.959 70 N CB 1.810 40.378 38.487 0.136 0.000 1.087 70 N HN 0.962 nan 8.380 nan 0.000 0.483 71 T N 1.718 116.371 114.554 0.166 0.000 2.720 71 T HA -0.235 4.115 4.350 0.000 0.000 0.268 71 T C 1.526 176.343 174.700 0.195 0.000 1.037 71 T CA 1.320 63.576 62.100 0.261 0.000 1.144 71 T CB -0.184 68.753 68.868 0.115 0.000 0.864 71 T HN 0.610 nan 8.240 nan 0.000 0.444 72 Q N -0.681 119.200 119.800 0.135 0.000 2.172 72 Q HA 0.014 4.354 4.340 0.000 0.000 0.200 72 Q C 1.948 178.006 176.000 0.096 0.000 0.964 72 Q CA 0.993 56.848 55.803 0.087 0.000 0.855 72 Q CB -0.317 28.453 28.738 0.053 0.000 0.918 72 Q HN 0.783 nan 8.270 nan 0.000 0.444 73 Y N -0.502 119.835 120.300 0.062 0.000 2.184 73 Y HA -0.229 4.321 4.550 0.000 0.000 0.290 73 Y C 1.863 177.774 175.900 0.019 0.000 1.129 73 Y CA 1.049 59.181 58.100 0.054 0.000 1.144 73 Y CB 0.059 38.568 38.460 0.082 0.000 0.995 73 Y HN 0.220 nan 8.280 nan 0.000 0.513 74 L N -0.259 121.130 121.223 0.277 0.000 2.083 74 L HA -0.252 4.088 4.340 0.000 0.000 0.209 74 L C 2.097 178.956 176.870 -0.018 0.000 1.083 74 L CA 1.659 56.542 54.840 0.073 0.000 0.752 74 L CB -0.788 41.177 42.059 -0.156 0.000 0.899 74 L HN 0.268 nan 8.230 nan 0.000 0.433 75 M N -0.634 118.971 119.600 0.008 0.000 2.144 75 M HA -0.256 4.224 4.480 0.000 0.000 0.260 75 M C 2.222 178.485 176.300 -0.061 0.000 1.067 75 M CA 1.581 56.865 55.300 -0.026 0.000 1.095 75 M CB -0.913 31.683 32.600 -0.007 0.000 1.365 75 M HN 0.288 nan 8.290 nan 0.000 0.406 76 K N -0.233 120.116 120.400 -0.086 0.000 2.026 76 K HA -0.108 4.212 4.320 0.000 0.000 0.208 76 K C 1.962 178.479 176.600 -0.138 0.000 1.048 76 K CA 1.242 57.452 56.287 -0.128 0.000 0.929 76 K CB -0.189 32.165 32.500 -0.244 0.000 0.713 76 K HN 0.313 nan 8.250 nan 0.000 0.439 77 I N 1.163 121.610 120.570 -0.206 0.000 2.252 77 I HA -0.274 3.896 4.170 0.000 0.000 0.245 77 I C 2.056 177.989 176.117 -0.306 0.000 1.102 77 I CA 1.123 62.146 61.300 -0.461 0.000 1.385 77 I CB -0.206 37.394 38.000 -0.667 0.000 1.064 77 I HN 0.129 nan 8.210 nan 0.000 0.414 78 L N 0.341 121.459 121.223 -0.175 0.000 2.275 78 L HA -0.162 4.179 4.340 0.000 0.000 0.215 78 L C 2.186 179.021 176.870 -0.058 0.000 1.119 78 L CA 1.154 55.935 54.840 -0.098 0.000 0.790 78 L CB -0.511 41.507 42.059 -0.069 0.000 0.919 78 L HN 0.207 nan 8.230 nan 0.000 0.443 79 K N -0.088 120.277 120.400 -0.058 0.000 2.418 79 K HA -0.035 4.285 4.320 0.000 0.000 0.195 79 K C 1.834 178.432 176.600 -0.003 0.000 1.035 79 K CA 0.595 56.865 56.287 -0.029 0.000 1.003 79 K CB 0.191 32.672 32.500 -0.032 0.000 0.793 79 K HN 0.266 nan 8.250 nan 0.000 0.494 80 V N -1.327 118.594 119.914 0.012 0.000 3.383 80 V HA 0.101 4.222 4.120 0.000 0.000 0.272 80 V C 0.608 176.741 176.094 0.064 0.000 1.181 80 V CA 0.285 62.629 62.300 0.073 0.000 1.171 80 V CB -0.966 30.978 31.823 0.201 0.000 0.800 80 V HN 0.077 nan 8.190 nan 0.000 0.515 81 A N 0.158 122.998 122.820 0.033 0.000 2.310 81 A HA 0.627 4.947 4.320 0.000 0.000 0.299 81 A C 1.087 178.681 177.584 0.015 0.000 1.147 81 A CA -0.624 51.430 52.037 0.028 0.000 0.818 81 A CB 1.011 20.023 19.000 0.021 0.000 1.096 81 A HN 0.222 nan 8.150 nan 0.000 0.495 82 K N 0.856 121.264 120.400 0.013 0.000 2.025 82 K HA 0.128 4.448 4.320 0.000 0.000 0.211 82 K C 1.532 178.130 176.600 -0.002 0.000 1.029 82 K CA 1.109 57.400 56.287 0.005 0.000 0.948 82 K CB -0.058 32.445 32.500 0.006 0.000 0.768 82 K HN 0.773 nan 8.250 nan 0.000 0.446 83 R N -0.595 119.902 120.500 -0.005 0.000 3.901 83 R HA 0.184 4.524 4.340 0.000 0.000 0.145 83 R C 0.743 177.033 176.300 -0.017 0.000 1.166 83 R CA -0.240 55.853 56.100 -0.011 0.000 1.031 83 R CB 0.532 30.824 30.300 -0.013 0.000 1.380 83 R HN -0.150 nan 8.270 nan 0.000 0.464 84 K N 2.541 122.929 120.400 -0.020 0.000 3.101 84 K HA 0.215 4.535 4.320 0.000 0.000 0.229 84 K C -0.920 175.661 176.600 -0.032 0.000 1.232 84 K CA 0.146 56.413 56.287 -0.033 0.000 1.210 84 K CB 0.512 32.989 32.500 -0.037 0.000 1.284 84 K HN 0.273 nan 8.250 nan 0.000 0.448 85 E N 0.348 120.537 120.200 -0.018 0.000 2.277 85 E HA 0.327 4.677 4.350 0.000 0.000 0.274 85 E C -0.479 176.115 176.600 -0.011 0.000 1.022 85 E CA -0.492 55.903 56.400 -0.007 0.000 0.853 85 E CB 1.417 31.125 29.700 0.012 0.000 1.086 85 E HN 0.215 nan 8.360 nan 0.000 0.397 86 A N 3.022 125.838 122.820 -0.006 0.000 2.302 86 A HA 0.508 4.828 4.320 0.000 0.000 0.285 86 A C -0.433 177.181 177.584 0.049 0.000 1.105 86 A CA -0.489 51.548 52.037 0.000 0.000 0.816 86 A CB 0.462 19.457 19.000 -0.008 0.000 1.067 86 A HN 0.670 nan 8.150 nan 0.000 0.489 87 I N 0.548 121.173 120.570 0.093 0.000 2.433 87 I HA 0.439 4.609 4.170 0.000 0.000 0.292 87 I C -0.594 175.605 176.117 0.137 0.000 1.001 87 I CA -0.292 61.079 61.300 0.119 0.000 1.119 87 I CB 1.468 39.553 38.000 0.142 0.000 1.289 87 I HN 0.742 nan 8.210 nan 0.000 0.438 88 E N 7.776 128.029 120.200 0.089 0.000 2.171 88 E HA 0.515 4.865 4.350 0.000 0.000 0.271 88 E C -1.230 175.370 176.600 -0.000 0.000 0.916 88 E CA -0.659 55.773 56.400 0.053 0.000 0.774 88 E CB 2.543 32.254 29.700 0.019 0.000 1.128 88 E HN 0.501 nan 8.360 nan 0.000 0.403 89 I N 2.471 123.008 120.570 -0.055 0.000 2.410 89 I HA 0.545 4.715 4.170 0.000 0.000 0.286 89 I C -0.400 175.491 176.117 -0.377 0.000 1.009 89 I CA -0.490 60.685 61.300 -0.208 0.000 1.111 89 I CB 1.667 39.570 38.000 -0.163 0.000 1.262 89 I HN 0.472 nan 8.210 nan 0.000 0.443 90 A N 4.212 126.795 122.820 -0.396 0.000 2.527 90 A HA 0.928 5.248 4.320 0.000 0.000 0.293 90 A C -0.793 176.484 177.584 -0.513 0.000 1.117 90 A CA -0.666 51.109 52.037 -0.436 0.000 0.723 90 A CB 2.218 21.053 19.000 -0.275 0.000 1.313 90 A HN 0.541 nan 8.150 nan 0.000 0.411 91 S N -0.529 114.839 115.700 -0.552 0.000 2.590 91 S HA 0.308 4.778 4.470 0.000 0.000 0.286 91 S C -0.085 174.274 174.600 -0.401 0.000 1.147 91 S CA -0.074 57.803 58.200 -0.539 0.000 0.963 91 S CB 1.311 63.916 63.200 -0.992 0.000 1.124 91 S HN 0.796 nan 8.310 nan 0.000 0.458 92 E N 2.585 122.648 120.200 -0.227 0.000 2.079 92 E HA 0.202 4.552 4.350 0.000 0.000 0.191 92 E C 0.050 176.603 176.600 -0.079 0.000 0.961 92 E CA 0.261 56.574 56.400 -0.145 0.000 0.823 92 E CB 0.294 29.933 29.700 -0.102 0.000 0.789 92 E HN 0.661 nan 8.360 nan 0.000 0.459 93 S N 1.964 117.638 115.700 -0.043 0.000 2.584 93 S HA 0.118 4.588 4.470 0.000 0.000 0.273 93 S C -1.868 172.798 174.600 0.110 0.000 1.311 93 S CA -1.199 57.014 58.200 0.022 0.000 1.034 93 S CB 1.422 64.633 63.200 0.019 0.000 0.939 93 S HN 0.222 nan 8.310 nan 0.000 0.513 94 P HA -0.062 nan 4.420 nan 0.000 0.229 94 P C 0.437 177.848 177.300 0.185 0.000 1.160 94 P CA 0.834 64.088 63.100 0.258 0.000 0.777 94 P CB 0.030 31.811 31.700 0.136 0.000 0.814 95 D N -1.643 118.829 120.400 0.121 0.000 2.350 95 D HA 0.053 4.693 4.640 0.000 0.000 0.213 95 D C 0.298 176.660 176.300 0.102 0.000 1.031 95 D CA 0.131 54.185 54.000 0.092 0.000 0.861 95 D CB 0.246 41.079 40.800 0.056 0.000 0.926 95 D HN 0.020 nan 8.370 nan 0.000 0.520 96 S N -0.014 115.753 115.700 0.112 0.000 2.547 96 S HA 0.504 4.974 4.470 0.000 0.000 0.281 96 S C -1.219 173.402 174.600 0.035 0.000 1.118 96 S CA -0.599 57.642 58.200 0.067 0.000 0.947 96 S CB 1.967 65.180 63.200 0.022 0.000 1.053 96 S HN -0.015 nan 8.310 nan 0.000 0.482 97 V N 5.264 125.168 119.914 -0.017 0.000 2.588 97 V HA 0.581 4.701 4.120 0.000 0.000 0.304 97 V C -0.822 175.175 176.094 -0.163 0.000 1.042 97 V CA -0.826 61.360 62.300 -0.190 0.000 0.877 97 V CB 1.786 33.347 31.823 -0.437 0.000 0.996 97 V HN 0.751 nan 8.190 nan 0.000 0.425 98 I N 5.572 126.022 120.570 -0.200 0.000 2.321 98 I HA 0.485 4.656 4.170 0.000 0.000 0.291 98 I C -0.186 175.868 176.117 -0.106 0.000 0.998 98 I CA -0.370 60.865 61.300 -0.109 0.000 1.227 98 I CB 1.337 39.273 38.000 -0.106 0.000 1.368 98 I HN 0.460 nan 8.210 nan 0.000 0.466 99 I N 6.465 127.043 120.570 0.012 0.000 2.378 99 I HA 0.296 4.466 4.170 0.000 0.000 0.291 99 I C -0.311 175.911 176.117 0.175 0.000 0.992 99 I CA -0.459 60.873 61.300 0.054 0.000 1.154 99 I CB 1.367 39.389 38.000 0.036 0.000 1.315 99 I HN 0.458 nan 8.210 nan 0.000 0.448 100 N N 6.711 125.478 118.700 0.111 0.000 2.407 100 N HA 0.453 5.193 4.740 0.000 0.000 0.277 100 N C -0.988 174.601 175.510 0.131 0.000 0.995 100 N CA -0.509 52.617 53.050 0.127 0.000 0.903 100 N CB 1.661 40.181 38.487 0.055 0.000 1.218 100 N HN 0.346 nan 8.380 nan 0.000 0.487 101 I N 3.666 124.346 120.570 0.183 0.000 2.304 101 I HA 0.348 4.519 4.170 0.000 0.000 0.291 101 I C 0.012 176.184 176.117 0.092 0.000 1.018 101 I CA -0.322 61.060 61.300 0.138 0.000 1.260 101 I CB 0.209 38.317 38.000 0.180 0.000 1.390 101 I HN 0.433 nan 8.210 nan 0.000 0.475 102 I N 5.288 125.894 120.570 0.060 0.000 2.412 102 I HA 0.742 4.912 4.170 0.000 0.000 0.296 102 I C 0.754 176.886 176.117 0.025 0.000 0.987 102 I CA -0.044 61.278 61.300 0.037 0.000 1.180 102 I CB 2.018 40.034 38.000 0.028 0.000 1.340 102 I HN 0.777 nan 8.210 nan 0.000 0.455 103 G N 2.457 111.267 108.800 0.018 0.000 2.623 103 G HA2 -0.018 3.942 3.960 0.000 0.000 0.085 103 G HA3 -0.018 3.942 3.960 0.000 0.000 0.085 103 G C 0.253 175.158 174.900 0.008 0.000 1.116 103 G CA 0.357 45.463 45.100 0.010 0.000 1.200 103 G HN 0.411 nan 8.290 nan 0.000 0.556 104 S N -0.164 115.540 115.700 0.007 0.000 2.354 104 S HA 0.048 4.518 4.470 0.000 0.000 0.219 104 S C 1.641 176.243 174.600 0.004 0.000 1.035 104 S CA 2.543 60.746 58.200 0.004 0.000 1.037 104 S CB -0.655 62.547 63.200 0.004 0.000 0.956 104 S HN 1.321 nan 8.310 nan 0.000 0.428 105 T N -0.465 114.093 114.554 0.007 0.000 2.923 105 T HA 0.537 4.887 4.350 0.000 0.000 0.281 105 T C -0.591 174.115 174.700 0.010 0.000 0.995 105 T CA -0.856 61.246 62.100 0.004 0.000 0.985 105 T CB 1.159 70.027 68.868 0.000 0.000 1.114 105 T HN 0.145 nan 8.240 nan 0.000 0.548 106 N N -0.100 118.602 118.700 0.003 0.000 2.446 106 N HA 0.410 5.150 4.740 0.000 0.000 0.265 106 N C -1.093 174.415 175.510 -0.003 0.000 0.975 106 N CA -0.638 52.417 53.050 0.009 0.000 0.928 106 N CB 0.883 39.370 38.487 -0.000 0.000 1.160 106 N HN 0.455 nan 8.380 nan 0.000 0.495 107 R N 1.735 122.253 120.500 0.030 0.000 2.265 107 R HA 0.260 4.600 4.340 0.000 0.000 0.328 107 R C -0.665 175.623 176.300 -0.021 0.000 0.969 107 R CA -0.542 55.547 56.100 -0.018 0.000 0.832 107 R CB 1.461 31.814 30.300 0.089 0.000 1.139 107 R HN 0.490 nan 8.270 nan 0.000 0.457 108 E N 3.672 123.754 120.200 -0.196 0.000 2.151 108 E HA 0.267 4.618 4.350 0.000 0.000 0.275 108 E C -1.224 175.186 176.600 -0.317 0.000 0.936 108 E CA -0.594 55.734 56.400 -0.120 0.000 0.777 108 E CB 0.840 30.490 29.700 -0.082 0.000 1.108 108 E HN 0.291 nan 8.360 nan 0.000 0.401 109 F N 3.082 123.040 119.950 0.013 0.000 2.449 109 F HA 0.278 4.805 4.527 0.000 0.000 0.342 109 F C 0.514 176.319 175.800 0.008 0.000 1.127 109 F CA -0.948 57.072 58.000 0.034 0.000 0.975 109 F CB 1.301 40.342 39.000 0.068 0.000 1.146 109 F HN 0.287 nan 8.300 nan 0.000 0.444 110 N N 3.512 122.296 118.700 0.140 0.000 2.457 110 N HA 0.378 5.118 4.740 0.000 0.000 0.250 110 N C -1.431 174.136 175.510 0.096 0.000 0.982 110 N CA -0.023 53.074 53.050 0.079 0.000 0.941 110 N CB 1.233 39.738 38.487 0.030 0.000 1.120 110 N HN 0.338 nan 8.380 nan 0.000 0.505 111 V N 3.285 123.249 119.914 0.083 0.000 2.435 111 V HA 0.376 4.496 4.120 0.000 0.000 0.290 111 V C 0.545 176.688 176.094 0.080 0.000 1.030 111 V CA -1.059 61.292 62.300 0.084 0.000 0.881 111 V CB 1.456 33.367 31.823 0.147 0.000 0.983 111 V HN 0.577 nan 8.190 nan 0.000 0.445 112 R N 3.984 124.517 120.500 0.055 0.000 2.370 112 R HA 0.092 4.432 4.340 0.000 0.000 0.309 112 R C 0.213 176.590 176.300 0.128 0.000 1.059 112 R CA 0.419 56.559 56.100 0.066 0.000 0.981 112 R CB 0.008 30.324 30.300 0.027 0.000 0.972 112 R HN 0.860 nan 8.270 nan 0.000 0.437 113 N N 4.756 123.552 118.700 0.161 0.000 2.452 113 N HA 0.071 4.811 4.740 0.000 0.000 0.266 113 N C -0.676 174.908 175.510 0.123 0.000 1.175 113 N CA -0.359 52.826 53.050 0.226 0.000 0.945 113 N CB 0.515 39.140 38.487 0.230 0.000 1.063 113 N HN 0.448 nan 8.380 nan 0.000 0.472 114 L N 2.687 123.973 121.223 0.104 0.000 2.350 114 L HA 0.245 4.586 4.340 0.000 0.000 0.275 114 L C 0.460 177.327 176.870 -0.005 0.000 1.099 114 L CA -0.455 54.400 54.840 0.025 0.000 0.808 114 L CB 1.089 43.142 42.059 -0.011 0.000 1.149 114 L HN 0.427 nan 8.230 nan 0.000 0.442 115 E N 2.628 122.817 120.200 -0.018 0.000 2.089 115 E HA 0.279 4.629 4.350 0.000 0.000 0.284 115 E C -1.063 175.507 176.600 -0.050 0.000 1.023 115 E CA -0.386 55.994 56.400 -0.034 0.000 0.819 115 E CB 1.689 31.375 29.700 -0.024 0.000 1.076 115 E HN 0.239 nan 8.360 nan 0.000 0.396 116 V N 2.432 122.302 119.914 -0.074 0.000 2.483 116 V HA 0.106 4.226 4.120 0.000 0.000 0.295 116 V C 0.472 176.524 176.094 -0.071 0.000 1.035 116 V CA -0.746 61.500 62.300 -0.091 0.000 0.896 116 V CB 1.754 33.485 31.823 -0.153 0.000 0.986 116 V HN 0.580 nan 8.190 nan 0.000 0.447 117 S N 3.817 119.483 115.700 -0.057 0.000 2.509 117 S HA 0.069 4.539 4.470 0.000 0.000 0.287 117 S C 0.249 174.822 174.600 -0.046 0.000 1.248 117 S CA -0.393 57.783 58.200 -0.040 0.000 1.089 117 S CB -0.186 63.000 63.200 -0.024 0.000 0.900 117 S HN 0.737 nan 8.310 nan 0.000 0.496 118 E N 4.339 124.515 120.200 -0.039 0.000 2.129 118 E HA 0.078 4.428 4.350 0.000 0.000 0.283 118 E C -0.032 176.554 176.600 -0.023 0.000 1.080 118 E CA -0.185 56.192 56.400 -0.038 0.000 0.867 118 E CB 0.672 30.353 29.700 -0.033 0.000 1.056 118 E HN 0.647 nan 8.360 nan 0.000 0.404 119 Q N 2.841 122.625 119.800 -0.027 0.000 2.340 119 Q HA -0.004 4.336 4.340 0.000 0.000 0.249 119 Q C -0.046 175.949 176.000 -0.009 0.000 0.957 119 Q CA -0.656 55.142 55.803 -0.008 0.000 0.882 119 Q CB 0.800 29.524 28.738 -0.023 0.000 1.235 119 Q HN 0.405 nan 8.270 nan 0.000 0.439 120 E N 4.032 124.247 120.200 0.024 0.000 2.299 120 E HA 0.101 4.451 4.350 0.000 0.000 0.272 120 E C -0.458 176.149 176.600 0.011 0.000 1.043 120 E CA 0.023 56.437 56.400 0.024 0.000 0.895 120 E CB -0.054 29.672 29.700 0.043 0.000 1.011 120 E HN 0.505 nan 8.360 nan 0.000 0.432 121 I N 0.332 120.898 120.570 -0.007 0.000 2.441 121 I HA 0.535 4.705 4.170 0.000 0.000 0.295 121 I C -1.880 174.233 176.117 -0.006 0.000 0.994 121 I CA -2.182 59.106 61.300 -0.020 0.000 1.144 121 I CB 1.171 39.151 38.000 -0.033 0.000 1.314 121 I HN 0.340 nan 8.210 nan 0.000 0.445 126 L N 2.110 123.189 121.223 -0.240 0.000 2.505 126 L HA 0.381 4.721 4.340 0.000 0.000 0.259 126 L C -0.715 175.728 176.870 -0.712 0.000 0.952 126 L CA -0.607 53.967 54.840 -0.443 0.000 0.840 126 L CB 2.155 43.916 42.059 -0.497 0.000 1.358 126 L HN -0.010 nan 8.230 nan 0.000 0.409 127 Q N 1.332 120.744 119.800 -0.647 0.000 2.169 127 Q HA 0.716 5.056 4.340 0.000 0.000 0.234 127 Q C -1.479 174.018 176.000 -0.838 0.000 0.980 127 Q CA -0.709 54.726 55.803 -0.614 0.000 0.941 127 Q CB 1.776 30.338 28.738 -0.294 0.000 1.199 127 Q HN 0.307 nan 8.270 nan 0.000 0.496 128 F N -0.104 119.777 119.950 -0.114 0.000 2.578 128 F HA 0.201 4.728 4.527 0.000 0.000 0.311 128 F C 0.172 175.854 175.800 -0.195 0.000 1.094 128 F CA -0.975 56.938 58.000 -0.145 0.000 0.923 128 F CB 1.685 40.601 39.000 -0.141 0.000 1.230 128 F HN 0.402 nan 8.300 nan 0.000 0.450 129 D N 1.241 121.615 120.400 -0.043 0.000 2.234 129 D HA 0.077 4.717 4.640 0.000 0.000 0.205 129 D C 0.101 176.221 176.300 -0.300 0.000 0.962 129 D CA 1.390 55.263 54.000 -0.212 0.000 0.855 129 D CB 0.524 41.176 40.800 -0.248 0.000 0.951 129 D HN 0.326 nan 8.370 nan 0.000 0.500 130 I N -1.065 119.335 120.570 -0.284 0.000 2.752 130 I HA 0.338 4.508 4.170 0.000 0.000 0.295 130 I C -1.748 174.249 176.117 -0.200 0.000 1.219 130 I CA -0.665 60.482 61.300 -0.254 0.000 1.030 130 I CB 2.390 40.171 38.000 -0.365 0.000 1.259 130 I HN -0.248 nan 8.210 nan 0.000 0.423 131 S N 6.179 121.828 115.700 -0.085 0.000 2.779 131 S HA 0.918 5.388 4.470 0.000 0.000 0.293 131 S C -1.076 173.510 174.600 -0.024 0.000 1.150 131 S CA -0.014 58.136 58.200 -0.083 0.000 1.057 131 S CB 0.973 64.126 63.200 -0.079 0.000 1.021 131 S HN 1.058 nan 8.310 nan 0.000 0.485 132 A N 3.746 126.559 122.820 -0.013 0.000 2.331 132 A HA 0.772 5.092 4.320 0.000 0.000 0.320 132 A C -0.156 177.395 177.584 -0.055 0.000 1.138 132 A CA -0.666 51.374 52.037 0.004 0.000 0.790 132 A CB 1.363 20.404 19.000 0.069 0.000 1.206 132 A HN 0.690 nan 8.150 nan 0.000 0.470 133 T N 3.556 118.075 114.554 -0.059 0.000 2.788 133 T HA 0.566 4.916 4.350 0.000 0.000 0.296 133 T C 0.055 174.716 174.700 -0.064 0.000 1.009 133 T CA -0.013 62.038 62.100 -0.081 0.000 0.949 133 T CB -0.115 68.692 68.868 -0.101 0.000 0.946 133 T HN 0.667 nan 8.240 nan 0.000 0.453 134 I N -0.055 120.475 120.570 -0.068 0.000 3.108 134 I HA 0.795 4.965 4.170 0.000 0.000 0.312 134 I C 0.288 176.468 176.117 0.105 0.000 1.095 134 I CA -1.290 59.974 61.300 -0.061 0.000 1.000 134 I CB 2.026 39.739 38.000 -0.478 0.000 1.229 134 I HN 0.516 nan 8.210 nan 0.000 0.454 135 S N 1.908 117.684 115.700 0.127 0.000 2.549 135 S HA 0.128 4.598 4.470 0.000 0.000 0.283 135 S C 0.816 175.431 174.600 0.025 0.000 1.320 135 S CA -0.034 58.189 58.200 0.038 0.000 1.058 135 S CB 1.055 64.267 63.200 0.021 0.000 0.882 135 S HN 0.698 nan 8.310 nan 0.000 0.498 136 S N 2.658 118.366 115.700 0.013 0.000 2.399 136 S HA -0.105 4.365 4.470 0.000 0.000 0.231 136 S C 1.294 175.997 174.600 0.173 0.000 1.022 136 S CA 1.243 59.523 58.200 0.133 0.000 0.983 136 S CB -0.473 62.831 63.200 0.174 0.000 0.803 136 S HN 0.829 nan 8.310 nan 0.000 0.480 137 D N 1.343 121.795 120.400 0.087 0.000 2.097 137 D HA -0.017 4.623 4.640 0.000 0.000 0.197 137 D C 2.225 178.602 176.300 0.129 0.000 0.984 137 D CA 1.221 55.272 54.000 0.085 0.000 0.826 137 D CB -0.801 40.023 40.800 0.040 0.000 0.973 137 D HN 0.441 nan 8.370 nan 0.000 0.460 138 G N 0.092 108.991 108.800 0.165 0.000 2.440 138 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 138 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 138 G C 1.570 176.655 174.900 0.308 0.000 1.154 138 G CA 0.514 45.791 45.100 0.294 0.000 0.767 138 G HN 0.305 nan 8.290 nan 0.000 0.552 139 F N 1.555 121.516 119.950 0.019 0.000 2.134 139 F HA -0.031 4.496 4.527 0.000 0.000 0.299 139 F C 2.612 178.456 175.800 0.073 0.000 1.097 139 F CA 2.119 60.119 58.000 0.000 0.000 1.264 139 F CB -0.057 38.901 39.000 -0.070 0.000 1.001 139 F HN 0.164 nan 8.300 nan 0.000 0.479 140 K N 0.105 120.532 120.400 0.045 0.000 2.026 140 K HA -0.160 4.160 4.320 0.000 0.000 0.208 140 K C 2.146 178.693 176.600 -0.088 0.000 1.048 140 K CA 1.916 58.168 56.287 -0.058 0.000 0.929 140 K CB -0.351 32.181 32.500 0.053 0.000 0.713 140 K HN 0.277 nan 8.250 nan 0.000 0.439 141 S N 0.686 116.384 115.700 -0.003 0.000 2.356 141 S HA -0.161 4.309 4.470 0.000 0.000 0.223 141 S C 2.113 176.702 174.600 -0.018 0.000 1.032 141 S CA 1.200 59.403 58.200 0.005 0.000 1.005 141 S CB -0.483 62.747 63.200 0.051 0.000 0.867 141 S HN 0.549 nan 8.310 nan 0.000 0.449 142 A N 1.862 124.690 122.820 0.013 0.000 1.883 142 A HA -0.101 4.219 4.320 0.000 0.000 0.217 142 A C 2.043 179.567 177.584 -0.100 0.000 1.186 142 A CA 1.348 53.389 52.037 0.007 0.000 0.624 142 A CB -0.671 18.427 19.000 0.163 0.000 0.822 142 A HN 0.407 nan 8.150 nan 0.000 0.444 143 I N -0.139 120.278 120.570 -0.255 0.000 2.252 143 I HA -0.128 4.042 4.170 0.000 0.000 0.245 143 I C 2.589 178.624 176.117 -0.136 0.000 1.102 143 I CA 1.548 62.687 61.300 -0.269 0.000 1.385 143 I CB -1.457 36.249 38.000 -0.489 0.000 1.064 143 I HN 0.226 nan 8.210 nan 0.000 0.414 144 S N 0.524 116.156 115.700 -0.113 0.000 2.368 144 S HA -0.184 4.286 4.470 0.000 0.000 0.225 144 S C 1.852 176.426 174.600 -0.043 0.000 1.030 144 S CA 1.270 59.432 58.200 -0.063 0.000 0.999 144 S CB -0.122 63.048 63.200 -0.049 0.000 0.844 144 S HN 0.479 nan 8.310 nan 0.000 0.459 145 E N 0.395 120.572 120.200 -0.040 0.000 2.051 145 E HA -0.111 4.239 4.350 0.000 0.000 0.192 145 E C 2.107 178.694 176.600 -0.023 0.000 0.991 145 E CA 1.304 57.688 56.400 -0.027 0.000 0.799 145 E CB -0.206 29.480 29.700 -0.024 0.000 0.748 145 E HN 0.232 nan 8.360 nan 0.000 0.449 146 V N 0.978 120.876 119.914 -0.027 0.000 2.427 146 V HA -0.209 3.912 4.120 0.000 0.000 0.248 146 V C 2.125 178.213 176.094 -0.010 0.000 1.051 146 V CA 1.752 64.043 62.300 -0.015 0.000 1.048 146 V CB -0.269 31.546 31.823 -0.014 0.000 0.666 146 V HN 0.204 nan 8.190 nan 0.000 0.456 147 S N 0.361 116.052 115.700 -0.016 0.000 2.447 147 S HA -0.180 4.290 4.470 0.000 0.000 0.233 147 S C 2.151 176.750 174.600 -0.003 0.000 1.006 147 S CA 1.650 59.847 58.200 -0.005 0.000 0.957 147 S CB -0.448 62.746 63.200 -0.011 0.000 0.773 147 S HN 0.885 nan 8.310 nan 0.000 0.507 148 T N 0.428 114.977 114.554 -0.008 0.000 2.881 148 T HA -0.057 4.293 4.350 0.000 0.000 0.270 148 T C 1.622 176.322 174.700 -0.001 0.000 1.068 148 T CA 1.323 63.420 62.100 -0.006 0.000 1.131 148 T CB -0.523 68.340 68.868 -0.008 0.000 0.871 148 T HN 0.424 nan 8.240 nan 0.000 0.479 149 V N -3.208 116.706 119.914 -0.000 0.000 3.528 149 V HA 0.513 4.633 4.120 0.000 0.000 0.294 149 V C 0.490 176.588 176.094 0.007 0.000 1.404 149 V CA 0.041 62.342 62.300 0.002 0.000 1.065 149 V CB -0.062 31.761 31.823 0.001 0.000 0.904 149 V HN 0.497 nan 8.190 nan 0.000 0.435 150 T N 1.163 115.723 114.554 0.010 0.000 2.802 150 T HA 0.457 4.807 4.350 0.000 0.000 0.311 150 T C -1.359 173.355 174.700 0.023 0.000 1.405 150 T CA 0.379 62.488 62.100 0.015 0.000 1.016 150 T CB 1.968 70.846 68.868 0.016 0.000 1.352 150 T HN 0.529 nan 8.240 nan 0.000 0.498 151 D N 0.995 121.413 120.400 0.031 0.000 2.501 151 D HA 0.286 4.926 4.640 0.000 0.000 0.226 151 D C -0.080 176.254 176.300 0.056 0.000 1.198 151 D CA -0.279 53.750 54.000 0.048 0.000 0.830 151 D CB -0.133 40.698 40.800 0.052 0.000 1.014 151 D HN 0.239 nan 8.370 nan 0.000 0.496 152 N N 0.185 118.910 118.700 0.042 0.000 2.690 152 N HA 0.191 4.931 4.740 0.000 0.000 0.255 152 N C -1.507 174.025 175.510 0.037 0.000 1.195 152 N CA -0.454 52.617 53.050 0.035 0.000 0.790 152 N CB 1.388 39.884 38.487 0.014 0.000 1.216 152 N HN -0.131 nan 8.380 nan 0.000 0.528 153 V N 2.309 122.264 119.914 0.069 0.000 2.415 153 V HA 0.172 4.292 4.120 0.000 0.000 0.267 153 V C 0.363 176.502 176.094 0.074 0.000 1.042 153 V CA -0.453 61.891 62.300 0.074 0.000 1.000 153 V CB 0.811 32.696 31.823 0.102 0.000 1.015 153 V HN 0.197 nan 8.190 nan 0.000 0.478 154 V N 6.767 126.703 119.914 0.037 0.000 2.406 154 V HA 0.293 4.413 4.120 0.000 0.000 0.272 154 V C 0.103 176.206 176.094 0.014 0.000 1.043 154 V CA -0.223 62.087 62.300 0.017 0.000 0.915 154 V CB 1.693 33.524 31.823 0.013 0.000 0.988 154 V HN 0.656 nan 8.190 nan 0.000 0.466 155 V N 5.033 124.928 119.914 -0.032 0.000 2.398 155 V HA 0.531 4.652 4.120 0.000 0.000 0.286 155 V C -0.131 175.892 176.094 -0.118 0.000 1.026 155 V CA -0.629 61.551 62.300 -0.200 0.000 0.868 155 V CB 1.638 33.100 31.823 -0.601 0.000 0.982 155 V HN 0.922 nan 8.190 nan 0.000 0.443 156 E N 2.454 122.684 120.200 0.049 0.000 2.256 156 E HA 0.679 5.029 4.350 0.000 0.000 0.268 156 E C -0.427 176.313 176.600 0.234 0.000 0.877 156 E CA -0.556 55.947 56.400 0.171 0.000 0.757 156 E CB 2.109 31.860 29.700 0.086 0.000 1.183 156 E HN 0.883 nan 8.360 nan 0.000 0.418 157 G N 3.700 112.613 108.800 0.188 0.000 2.544 157 G HA2 0.453 4.413 3.960 0.000 0.000 0.313 157 G HA3 0.453 4.413 3.960 0.000 0.000 0.313 157 G C -0.971 173.853 174.900 -0.126 0.000 1.316 157 G CA -0.304 44.862 45.100 0.109 0.000 0.944 157 G HN 0.499 nan 8.290 nan 0.000 0.489 158 H N 1.287 120.462 119.070 0.175 0.000 2.869 158 H HA 0.307 4.864 4.556 0.000 0.000 0.342 158 H C 0.375 175.307 175.328 -0.659 0.000 1.250 158 H CA -0.611 55.379 56.048 -0.096 0.000 1.217 158 H CB 1.944 31.655 29.762 -0.085 0.000 1.917 158 H HN 0.470 nan 8.280 nan 0.000 0.586 159 E N 0.280 119.834 120.200 -1.076 0.000 2.265 159 E HA -0.131 4.219 4.350 0.000 0.000 0.196 159 E C 0.757 177.122 176.600 -0.392 0.000 0.996 159 E CA 1.591 57.311 56.400 -1.134 0.000 0.832 159 E CB 0.149 29.418 29.700 -0.719 0.000 0.756 159 E HN 0.535 nan 8.360 nan 0.000 0.491 160 D N -0.813 119.467 120.400 -0.200 0.000 2.514 160 D HA 0.013 4.653 4.640 0.000 0.000 0.225 160 D C 0.285 176.592 176.300 0.012 0.000 1.159 160 D CA -0.132 53.823 54.000 -0.075 0.000 0.823 160 D CB 0.426 41.185 40.800 -0.069 0.000 1.097 160 D HN 0.101 nan 8.370 nan 0.000 0.519 161 R N -0.115 120.421 120.500 0.061 0.000 2.629 161 R HA 0.537 4.877 4.340 0.000 0.000 0.266 161 R C -1.785 174.634 176.300 0.199 0.000 1.051 161 R CA -0.858 55.329 56.100 0.145 0.000 0.895 161 R CB 1.562 31.952 30.300 0.151 0.000 1.246 161 R HN -0.034 nan 8.270 nan 0.000 0.459 162 I N 4.320 125.036 120.570 0.243 0.000 2.530 162 I HA 0.484 4.654 4.170 0.000 0.000 0.297 162 I C -1.042 175.262 176.117 0.311 0.000 1.011 162 I CA -1.454 60.013 61.300 0.279 0.000 1.107 162 I CB 1.915 40.079 38.000 0.274 0.000 1.285 162 I HN 0.765 nan 8.210 nan 0.000 0.436 163 L N 6.336 127.710 121.223 0.251 0.000 2.410 163 L HA 0.642 4.982 4.340 0.000 0.000 0.270 163 L C -1.409 175.557 176.870 0.160 0.000 0.983 163 L CA -0.829 54.137 54.840 0.209 0.000 0.822 163 L CB 2.215 44.371 42.059 0.160 0.000 1.285 163 L HN 0.275 nan 8.230 nan 0.000 0.409 164 I N 3.648 124.321 120.570 0.171 0.000 2.339 164 I HA 0.481 4.651 4.170 0.000 0.000 0.290 164 I C -0.272 175.883 176.117 0.064 0.000 0.994 164 I CA -0.229 61.138 61.300 0.111 0.000 1.191 164 I CB 1.453 39.537 38.000 0.140 0.000 1.343 164 I HN 0.837 nan 8.210 nan 0.000 0.458 165 K N 4.485 124.912 120.400 0.045 0.000 2.477 165 K HA 0.885 5.205 4.320 0.000 0.000 0.255 165 K C -1.328 175.286 176.600 0.023 0.000 0.952 165 K CA -0.955 55.351 56.287 0.032 0.000 0.826 165 K CB 2.838 35.362 32.500 0.040 0.000 1.331 165 K HN 0.446 nan 8.250 nan 0.000 0.437 166 A N 2.183 125.012 122.820 0.016 0.000 2.258 166 A HA 0.333 4.653 4.320 0.000 0.000 0.316 166 A C -0.699 176.893 177.584 0.014 0.000 1.279 166 A CA -0.653 51.392 52.037 0.013 0.000 0.876 166 A CB 0.241 19.246 19.000 0.008 0.000 1.170 166 A HN 0.808 nan 8.150 nan 0.000 0.520 167 E N 2.857 123.066 120.200 0.014 0.000 2.176 167 E HA 0.749 5.099 4.350 0.000 0.000 0.267 167 E C 0.186 176.792 176.600 0.010 0.000 0.893 167 E CA -0.424 55.984 56.400 0.014 0.000 0.761 167 E CB 1.700 31.410 29.700 0.018 0.000 1.133 167 E HN 0.856 nan 8.360 nan 0.000 0.409 168 G N 2.926 111.732 108.800 0.009 0.000 2.563 168 G HA2 -0.097 3.863 3.960 0.000 0.000 0.068 168 G HA3 -0.097 3.863 3.960 0.000 0.000 0.068 168 G C -0.063 174.841 174.900 0.007 0.000 1.001 168 G CA -0.366 44.738 45.100 0.008 0.000 1.188 168 G HN 0.453 nan 8.290 nan 0.000 0.512 169 E N -0.189 120.014 120.200 0.006 0.000 2.442 169 E HA 0.285 4.635 4.350 0.000 0.000 0.195 169 E C 0.125 176.728 176.600 0.004 0.000 1.030 169 E CA 0.515 56.919 56.400 0.005 0.000 0.869 169 E CB 0.579 30.281 29.700 0.005 0.000 0.857 169 E HN 0.098 nan 8.360 nan 0.000 0.505 170 S N 0.888 116.591 115.700 0.005 0.000 2.664 170 S HA 0.170 4.640 4.470 0.000 0.000 0.262 170 S C -1.104 173.499 174.600 0.004 0.000 1.229 170 S CA -0.504 57.698 58.200 0.003 0.000 1.151 170 S CB 0.810 64.012 63.200 0.002 0.000 1.054 170 S HN 0.051 nan 8.310 nan 0.000 0.483 171 E N 3.013 123.215 120.200 0.004 0.000 2.105 171 E HA 0.479 4.829 4.350 0.000 0.000 0.285 171 E C -0.905 175.697 176.600 0.004 0.000 1.055 171 E CA -0.210 56.194 56.400 0.006 0.000 0.843 171 E CB 0.695 30.399 29.700 0.007 0.000 1.067 171 E HN 0.364 nan 8.360 nan 0.000 0.398 172 V N 3.636 123.552 119.914 0.004 0.000 2.962 172 V HA 0.520 4.640 4.120 0.000 0.000 0.313 172 V C -0.610 175.486 176.094 0.003 0.000 1.099 172 V CA -0.864 61.436 62.300 -0.000 0.000 0.971 172 V CB 2.127 33.948 31.823 -0.004 0.000 1.028 172 V HN 0.681 nan 8.190 nan 0.000 0.430 173 E N 1.351 121.548 120.200 -0.004 0.000 2.343 173 E HA 0.511 4.861 4.350 0.000 0.000 0.288 173 E C -2.280 174.303 176.600 -0.028 0.000 0.907 173 E CA -0.332 56.068 56.400 0.000 0.000 0.792 173 E CB 2.606 32.312 29.700 0.011 0.000 1.275 173 E HN 0.489 nan 8.360 nan 0.000 0.402 174 V N 4.486 124.381 119.914 -0.032 0.000 2.384 174 V HA 0.396 4.516 4.120 0.000 0.000 0.287 174 V C -0.676 175.317 176.094 -0.168 0.000 1.020 174 V CA -0.298 61.929 62.300 -0.122 0.000 0.850 174 V CB 1.565 33.324 31.823 -0.106 0.000 0.987 174 V HN 0.734 nan 8.190 nan 0.000 0.436 175 E N 5.549 125.582 120.200 -0.278 0.000 2.166 175 E HA 0.489 4.839 4.350 0.000 0.000 0.275 175 E C -1.725 174.626 176.600 -0.416 0.000 0.941 175 E CA -0.637 55.650 56.400 -0.188 0.000 0.784 175 E CB 1.356 31.015 29.700 -0.067 0.000 1.115 175 E HN 0.614 nan 8.360 nan 0.000 0.399 176 F N 3.039 123.033 119.950 0.074 0.000 2.382 176 F HA 0.276 4.803 4.527 0.000 0.000 0.361 176 F C 0.347 176.186 175.800 0.065 0.000 1.109 176 F CA -0.577 57.466 58.000 0.072 0.000 1.031 176 F CB 1.630 40.684 39.000 0.090 0.000 1.234 176 F HN 0.320 nan 8.300 nan 0.000 0.445 177 S N 1.483 117.282 115.700 0.166 0.000 2.715 177 S HA 0.548 5.018 4.470 0.000 0.000 0.307 177 S C 0.715 175.366 174.600 0.085 0.000 1.119 177 S CA -0.804 57.461 58.200 0.108 0.000 0.937 177 S CB 2.193 65.427 63.200 0.057 0.000 1.150 177 S HN 0.414 nan 8.310 nan 0.000 0.521 178 K N 0.557 120.989 120.400 0.052 0.000 2.057 178 K HA 0.030 4.350 4.320 0.000 0.000 0.206 178 K C 1.251 177.870 176.600 0.031 0.000 1.050 178 K CA 1.812 58.121 56.287 0.037 0.000 0.935 178 K CB -0.537 31.972 32.500 0.015 0.000 0.715 178 K HN 0.632 nan 8.250 nan 0.000 0.439 179 D N -0.866 119.548 120.400 0.023 0.000 2.117 179 D HA -0.125 4.515 4.640 0.000 0.000 0.198 179 D C 1.771 178.085 176.300 0.023 0.000 0.982 179 D CA 1.835 55.845 54.000 0.016 0.000 0.828 179 D CB -0.520 40.283 40.800 0.006 0.000 0.967 179 D HN 0.429 nan 8.370 nan 0.000 0.464 180 T N -2.593 111.978 114.554 0.029 0.000 2.788 180 T HA -0.002 4.349 4.350 0.000 0.000 0.268 180 T C 1.855 176.585 174.700 0.051 0.000 1.044 180 T CA 1.861 63.978 62.100 0.030 0.000 1.139 180 T CB -0.277 68.603 68.868 0.020 0.000 0.867 180 T HN 0.266 nan 8.240 nan 0.000 0.454 181 G N 0.003 108.845 108.800 0.069 0.000 2.175 181 G HA2 -0.146 3.814 3.960 0.000 0.000 0.244 181 G HA3 -0.146 3.814 3.960 0.000 0.000 0.244 181 G C 1.012 175.989 174.900 0.128 0.000 0.982 181 G CA 0.094 45.243 45.100 0.082 0.000 0.641 181 G HN 1.023 nan 8.290 nan 0.000 0.527 182 G N -0.538 108.369 108.800 0.179 0.000 2.572 182 G HA2 0.360 4.320 3.960 0.000 0.000 0.216 182 G HA3 0.360 4.320 3.960 0.000 0.000 0.216 182 G C 0.599 175.665 174.900 0.276 0.000 1.133 182 G CA 0.845 46.133 45.100 0.314 0.000 0.791 182 G HN 0.772 nan 8.290 nan 0.000 0.538 183 L N 0.795 122.129 121.223 0.185 0.000 2.257 183 L HA 0.357 4.698 4.340 0.000 0.000 0.290 183 L C 1.315 178.211 176.870 0.043 0.000 1.044 183 L CA -0.256 54.650 54.840 0.110 0.000 0.810 183 L CB 1.586 43.707 42.059 0.104 0.000 1.193 183 L HN 0.085 nan 8.230 nan 0.000 0.425 184 Q N 1.885 121.675 119.800 -0.017 0.000 2.204 184 Q HA 0.049 4.389 4.340 0.000 0.000 0.198 184 Q C -0.493 175.440 176.000 -0.111 0.000 0.946 184 Q CA 0.691 56.427 55.803 -0.112 0.000 0.859 184 Q CB 0.666 29.200 28.738 -0.341 0.000 0.946 184 Q HN 0.794 nan 8.270 nan 0.000 0.474 185 D N -0.941 119.406 120.400 -0.089 0.000 2.736 185 D HA 0.451 5.091 4.640 0.000 0.000 0.223 185 D C -2.138 174.148 176.300 -0.023 0.000 1.231 185 D CA -0.541 53.423 54.000 -0.059 0.000 0.818 185 D CB 1.796 42.546 40.800 -0.083 0.000 1.587 185 D HN 0.051 nan 8.370 nan 0.000 0.463 186 L N 1.683 122.906 121.223 0.001 0.000 2.505 186 L HA 0.522 4.862 4.340 0.000 0.000 0.266 186 L C -1.504 175.396 176.870 0.050 0.000 0.954 186 L CA -0.222 54.638 54.840 0.033 0.000 0.852 186 L CB 2.043 44.132 42.059 0.050 0.000 1.282 186 L HN 0.409 nan 8.230 nan 0.000 0.403 187 E N 4.902 125.135 120.200 0.055 0.000 2.114 187 E HA 0.314 4.664 4.350 0.000 0.000 0.266 187 E C -1.650 175.017 176.600 0.111 0.000 0.896 187 E CA -0.370 56.065 56.400 0.059 0.000 0.750 187 E CB 1.698 31.403 29.700 0.009 0.000 1.121 187 E HN 0.377 nan 8.360 nan 0.000 0.413 188 F N 1.969 121.903 119.950 -0.027 0.000 2.458 188 F HA 0.302 4.829 4.527 0.000 0.000 0.336 188 F C 0.547 176.331 175.800 -0.027 0.000 1.114 188 F CA -0.157 57.825 58.000 -0.029 0.000 0.987 188 F CB 1.617 40.613 39.000 -0.007 0.000 1.130 188 F HN 0.308 nan 8.300 nan 0.000 0.458 189 S N 3.611 118.872 115.700 -0.731 0.000 2.891 189 S HA 0.206 4.676 4.470 0.000 0.000 0.247 189 S C -0.482 173.635 174.600 -0.806 0.000 1.063 189 S CA -0.136 57.733 58.200 -0.551 0.000 0.857 189 S CB 0.309 63.314 63.200 -0.325 0.000 0.800 189 S HN 0.664 nan 8.310 nan 0.000 0.540 190 K N 1.210 120.977 120.400 -1.055 0.000 2.555 190 K HA 0.417 4.737 4.320 0.000 0.000 0.279 190 K C -1.783 174.505 176.600 -0.520 0.000 0.986 190 K CA -0.712 55.166 56.287 -0.681 0.000 0.880 190 K CB 1.308 33.635 32.500 -0.288 0.000 1.474 190 K HN -0.055 nan 8.250 nan 0.000 0.433 191 E N 1.076 121.270 120.200 -0.010 0.000 2.414 191 E HA 0.117 4.467 4.350 0.000 0.000 0.263 191 E C -0.755 175.858 176.600 0.022 0.000 1.000 191 E CA 0.288 56.793 56.400 0.175 0.000 0.914 191 E CB 0.969 30.816 29.700 0.245 0.000 0.948 191 E HN 0.450 nan 8.360 nan 0.000 0.444 192 S N 2.670 118.380 115.700 0.016 0.000 2.541 192 S HA 0.538 5.008 4.470 0.000 0.000 0.280 192 S C -0.718 174.022 174.600 0.233 0.000 1.112 192 S CA -0.890 57.328 58.200 0.030 0.000 0.925 192 S CB 1.939 64.973 63.200 -0.276 0.000 1.067 192 S HN 0.372 nan 8.310 nan 0.000 0.479 193 K N 1.647 122.212 120.400 0.275 0.000 2.570 193 K HA 0.445 4.765 4.320 0.000 0.000 0.256 193 K C -1.789 174.923 176.600 0.186 0.000 0.939 193 K CA -0.356 56.081 56.287 0.251 0.000 0.833 193 K CB 1.605 34.184 32.500 0.131 0.000 1.318 193 K HN 0.854 nan 8.250 nan 0.000 0.433 194 N N 0.523 119.295 118.700 0.120 0.000 2.961 194 N HA 0.253 4.993 4.740 0.000 0.000 0.245 194 N C -1.974 173.364 175.510 -0.285 0.000 1.404 194 N CA -0.565 52.437 53.050 -0.080 0.000 0.880 194 N CB 1.777 40.240 38.487 -0.039 0.000 1.461 194 N HN 0.522 nan 8.380 nan 0.000 0.510 195 S N 0.419 115.802 115.700 -0.528 0.000 2.536 195 S HA 0.717 5.187 4.470 0.000 0.000 0.298 195 S C -1.586 172.577 174.600 -0.728 0.000 1.083 195 S CA -0.402 57.538 58.200 -0.433 0.000 0.995 195 S CB 1.222 64.309 63.200 -0.189 0.000 1.058 195 S HN 0.498 nan 8.310 nan 0.000 0.488 196 Y N -0.065 120.236 120.300 0.002 0.000 2.588 196 Y HA 0.589 5.139 4.550 0.000 0.000 0.343 196 Y C 0.418 176.344 175.900 0.045 0.000 1.065 196 Y CA -1.086 57.024 58.100 0.016 0.000 1.038 196 Y CB 1.870 40.345 38.460 0.025 0.000 1.297 196 Y HN 0.771 nan 8.280 nan 0.000 0.467 197 S N 0.978 116.810 115.700 0.220 0.000 2.515 197 S HA 0.291 4.761 4.470 0.000 0.000 0.285 197 S C 1.047 175.790 174.600 0.238 0.000 1.265 197 S CA 0.203 58.528 58.200 0.209 0.000 1.079 197 S CB 0.477 63.830 63.200 0.254 0.000 0.877 197 S HN 0.865 nan 8.310 nan 0.000 0.493 198 A N 4.436 127.357 122.820 0.167 0.000 1.969 198 A HA -0.041 4.279 4.320 0.000 0.000 0.218 198 A C 2.016 179.675 177.584 0.125 0.000 1.169 198 A CA 1.494 53.605 52.037 0.124 0.000 0.635 198 A CB -0.669 18.375 19.000 0.072 0.000 0.810 198 A HN 0.974 nan 8.150 nan 0.000 0.445 199 E N -1.142 119.147 120.200 0.149 0.000 2.038 199 E HA -0.236 4.114 4.350 0.000 0.000 0.195 199 E C 1.709 178.353 176.600 0.073 0.000 1.000 199 E CA 1.603 58.056 56.400 0.088 0.000 0.803 199 E CB -0.280 29.470 29.700 0.084 0.000 0.750 199 E HN 0.714 nan 8.360 nan 0.000 0.448 200 Y N 0.474 120.835 120.300 0.103 0.000 2.293 200 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 200 Y C 2.186 178.172 175.900 0.142 0.000 1.137 200 Y CA 0.927 59.117 58.100 0.149 0.000 1.202 200 Y CB -0.064 38.528 38.460 0.220 0.000 0.990 200 Y HN 0.099 nan 8.280 nan 0.000 0.537 201 L N -0.548 120.849 121.223 0.290 0.000 2.141 201 L HA -0.197 4.143 4.340 0.000 0.000 0.209 201 L C 1.913 178.827 176.870 0.073 0.000 1.094 201 L CA 1.503 56.465 54.840 0.203 0.000 0.763 201 L CB -0.311 41.864 42.059 0.194 0.000 0.908 201 L HN 0.171 nan 8.230 nan 0.000 0.437 202 D N -0.178 120.246 120.400 0.041 0.000 2.149 202 D HA -0.192 4.448 4.640 0.000 0.000 0.201 202 D C 1.658 177.931 176.300 -0.046 0.000 0.972 202 D CA 0.882 54.875 54.000 -0.010 0.000 0.835 202 D CB 0.174 40.967 40.800 -0.013 0.000 0.966 202 D HN 0.140 nan 8.370 nan 0.000 0.476 203 D N -0.418 119.944 120.400 -0.063 0.000 2.221 203 D HA -0.120 4.520 4.640 0.000 0.000 0.204 203 D C 1.796 178.009 176.300 -0.145 0.000 0.982 203 D CA 1.085 55.023 54.000 -0.105 0.000 0.857 203 D CB 0.122 40.847 40.800 -0.125 0.000 0.934 203 D HN 0.361 nan 8.370 nan 0.000 0.475 204 V N -2.103 117.693 119.914 -0.197 0.000 3.319 204 V HA 0.227 4.347 4.120 0.000 0.000 0.317 204 V C 1.783 177.775 176.094 -0.171 0.000 1.411 204 V CA -0.069 62.058 62.300 -0.288 0.000 1.112 204 V CB -0.490 30.921 31.823 -0.686 0.000 1.031 204 V HN 0.005 nan 8.190 nan 0.000 0.448 205 L N 1.034 122.206 121.223 -0.085 0.000 2.187 205 L HA -0.117 4.223 4.340 0.000 0.000 0.213 205 L C 2.794 179.614 176.870 -0.084 0.000 1.100 205 L CA 1.802 56.626 54.840 -0.027 0.000 0.765 205 L CB -0.569 41.481 42.059 -0.016 0.000 0.904 205 L HN 0.537 nan 8.230 nan 0.000 0.437 206 S N 0.403 116.029 115.700 -0.123 0.000 2.420 206 S HA -0.197 4.274 4.470 0.000 0.000 0.237 206 S C 1.852 176.310 174.600 -0.238 0.000 1.023 206 S CA 1.210 59.323 58.200 -0.146 0.000 0.991 206 S CB -0.486 62.634 63.200 -0.132 0.000 0.792 206 S HN 0.417 nan 8.310 nan 0.000 0.488 207 L N 1.832 122.839 121.223 -0.360 0.000 2.275 207 L HA -0.055 4.286 4.340 0.000 0.000 0.215 207 L C 2.807 179.105 176.870 -0.954 0.000 1.119 207 L CA 1.387 55.789 54.840 -0.729 0.000 0.790 207 L CB -1.396 40.096 42.059 -0.946 0.000 0.919 207 L HN 0.503 nan 8.230 nan 0.000 0.443 208 T N -3.357 110.940 114.554 -0.428 0.000 3.098 208 T HA -0.112 4.238 4.350 0.000 0.000 0.266 208 T C 1.484 176.131 174.700 -0.088 0.000 1.145 208 T CA 0.649 62.701 62.100 -0.079 0.000 1.092 208 T CB -0.192 68.776 68.868 0.167 0.000 0.908 208 T HN 0.361 nan 8.240 nan 0.000 0.526 209 K N 0.358 120.657 120.400 -0.170 0.000 2.393 209 K HA 0.334 4.655 4.320 0.000 0.000 0.193 209 K C 1.658 178.186 176.600 -0.121 0.000 1.026 209 K CA 0.046 56.265 56.287 -0.113 0.000 1.064 209 K CB 0.017 32.457 32.500 -0.101 0.000 0.833 209 K HN 0.362 nan 8.250 nan 0.000 0.521 210 L N 0.781 121.892 121.223 -0.187 0.000 2.270 210 L HA -0.017 4.323 4.340 0.000 0.000 0.210 210 L C 0.867 177.702 176.870 -0.058 0.000 1.104 210 L CA 0.312 55.064 54.840 -0.145 0.000 0.804 210 L CB -0.023 41.894 42.059 -0.237 0.000 0.937 210 L HN 0.084 nan 8.230 nan 0.000 0.450 211 S N -3.306 112.392 115.700 -0.004 0.000 2.607 211 S HA 0.302 4.772 4.470 0.000 0.000 0.273 211 S C -0.143 174.443 174.600 -0.024 0.000 1.148 211 S CA -0.895 57.318 58.200 0.020 0.000 0.833 211 S CB 1.766 65.013 63.200 0.079 0.000 1.130 211 S HN -0.096 nan 8.310 nan 0.000 0.470 212 D N -0.106 120.224 120.400 -0.116 0.000 2.183 212 D HA 0.108 4.748 4.640 0.000 0.000 0.203 212 D C -0.382 175.595 176.300 -0.539 0.000 0.969 212 D CA 1.675 55.458 54.000 -0.362 0.000 0.842 212 D CB -0.087 40.400 40.800 -0.522 0.000 0.957 212 D HN 0.572 nan 8.370 nan 0.000 0.484 213 Y N -0.739 119.563 120.300 0.003 0.000 2.485 213 Y HA 0.463 5.013 4.550 0.000 0.000 0.345 213 Y C -0.084 175.749 175.900 -0.111 0.000 0.998 213 Y CA -1.126 56.949 58.100 -0.042 0.000 1.059 213 Y CB 2.188 40.620 38.460 -0.045 0.000 1.234 213 Y HN -0.385 nan 8.280 nan 0.000 0.461 214 V N 3.715 123.594 119.914 -0.058 0.000 2.495 214 V HA 0.457 4.577 4.120 0.000 0.000 0.298 214 V C -0.917 174.989 176.094 -0.314 0.000 1.031 214 V CA -0.975 61.087 62.300 -0.397 0.000 0.871 214 V CB 1.539 32.941 31.823 -0.702 0.000 0.988 214 V HN 0.764 nan 8.190 nan 0.000 0.432 215 K N 7.297 127.523 120.400 -0.290 0.000 2.262 215 K HA 0.503 4.823 4.320 0.000 0.000 0.282 215 K C -0.890 175.554 176.600 -0.261 0.000 1.066 215 K CA -0.446 55.743 56.287 -0.163 0.000 0.901 215 K CB 0.650 33.166 32.500 0.027 0.000 1.089 215 K HN 0.723 nan 8.250 nan 0.000 0.476 216 I N 2.424 122.851 120.570 -0.239 0.000 2.336 216 I HA 0.214 4.384 4.170 0.000 0.000 0.292 216 I C -0.239 175.793 176.117 -0.142 0.000 0.991 216 I CA -0.612 60.550 61.300 -0.230 0.000 1.227 216 I CB 1.819 39.712 38.000 -0.178 0.000 1.366 216 I HN 0.393 nan 8.210 nan 0.000 0.466 217 S N 6.059 121.590 115.700 -0.282 0.000 2.538 217 S HA 0.862 5.332 4.470 0.000 0.000 0.288 217 S C -0.737 173.610 174.600 -0.422 0.000 1.108 217 S CA -0.547 57.324 58.200 -0.549 0.000 0.971 217 S CB 1.898 64.326 63.200 -1.288 0.000 1.041 217 S HN 0.598 nan 8.310 nan 0.000 0.483 218 F N -0.587 119.160 119.950 -0.339 0.000 3.397 218 F HA 0.941 5.468 4.527 0.000 0.000 0.327 218 F C -0.248 175.681 175.800 0.215 0.000 1.143 218 F CA -0.669 57.352 58.000 0.036 0.000 0.864 218 F CB 0.560 39.597 39.000 0.062 0.000 1.530 218 F HN 0.859 nan 8.300 nan 0.000 0.498 219 G N -0.114 108.853 108.800 0.279 0.000 2.451 219 G HA2 0.361 4.321 3.960 0.000 0.000 0.292 219 G HA3 0.361 4.321 3.960 0.000 0.000 0.292 219 G C -2.293 172.730 174.900 0.205 0.000 1.427 219 G CA -1.277 43.867 45.100 0.074 0.000 0.792 219 G HN 0.730 nan 8.290 nan 0.000 0.498 220 N N 1.398 120.160 118.700 0.103 0.000 2.414 220 N HA 0.150 4.890 4.740 0.000 0.000 0.268 220 N C 0.792 176.344 175.510 0.069 0.000 1.286 220 N CA 0.710 53.812 53.050 0.086 0.000 0.896 220 N CB 0.632 39.145 38.487 0.044 0.000 1.093 220 N HN 0.770 nan 8.380 nan 0.000 0.480 221 Q N -1.560 118.282 119.800 0.069 0.000 2.385 221 Q HA -0.213 4.127 4.340 0.000 0.000 0.215 221 Q C -0.724 175.328 176.000 0.086 0.000 0.671 221 Q CA 1.182 57.014 55.803 0.050 0.000 1.335 221 Q CB -0.884 27.867 28.738 0.022 0.000 1.425 221 Q HN 0.636 nan 8.270 nan 0.000 0.781 222 K N 1.335 121.835 120.400 0.166 0.000 2.156 222 K HA 0.492 4.812 4.320 0.000 0.000 0.254 222 K C -2.340 174.483 176.600 0.372 0.000 0.950 222 K CA -1.864 54.560 56.287 0.229 0.000 0.849 222 K CB 1.649 34.300 32.500 0.251 0.000 1.100 222 K HN -0.131 nan 8.250 nan 0.000 0.434 223 P HA 0.012 nan 4.420 nan 0.000 0.272 223 P C -0.649 176.786 177.300 0.226 0.000 1.240 223 P CA -0.564 62.734 63.100 0.329 0.000 0.791 223 P CB 0.532 32.338 31.700 0.176 0.000 0.978 224 L N 1.316 122.425 121.223 -0.190 0.000 2.292 224 L HA 0.332 4.672 4.340 0.000 0.000 0.284 224 L C 0.031 176.730 176.870 -0.285 0.000 1.065 224 L CA 0.032 54.586 54.840 -0.477 0.000 0.806 224 L CB 0.396 41.764 42.059 -1.152 0.000 1.175 224 L HN 0.351 nan 8.230 nan 0.000 0.431 225 Q N 4.998 124.612 119.800 -0.311 0.000 2.330 225 Q HA 0.534 4.875 4.340 0.000 0.000 0.269 225 Q C -1.863 173.981 176.000 -0.260 0.000 1.022 225 Q CA -0.644 55.000 55.803 -0.265 0.000 0.796 225 Q CB 1.410 29.937 28.738 -0.351 0.000 1.271 225 Q HN 0.731 nan 8.270 nan 0.000 0.450 226 L N 4.401 125.535 121.223 -0.149 0.000 2.305 226 L HA 0.532 4.873 4.340 0.000 0.000 0.284 226 L C -0.865 175.866 176.870 -0.232 0.000 1.013 226 L CA -0.744 53.914 54.840 -0.302 0.000 0.819 226 L CB 1.039 42.956 42.059 -0.237 0.000 1.227 226 L HN 0.562 nan 8.230 nan 0.000 0.417 227 F N 4.107 123.716 119.950 -0.567 0.000 2.449 227 F HA 0.562 5.089 4.527 0.000 0.000 0.342 227 F C -1.124 174.366 175.800 -0.517 0.000 1.127 227 F CA -0.920 56.863 58.000 -0.362 0.000 0.975 227 F CB 1.001 39.873 39.000 -0.214 0.000 1.146 227 F HN 0.136 nan 8.300 nan 0.000 0.444 228 F N 5.369 124.955 119.950 -0.607 0.000 2.325 228 F HA 0.286 4.814 4.527 0.000 0.000 0.369 228 F C 0.383 175.761 175.800 -0.703 0.000 1.095 228 F CA -0.610 57.088 58.000 -0.502 0.000 1.082 228 F CB 0.799 39.637 39.000 -0.270 0.000 1.289 228 F HN 0.475 nan 8.300 nan 0.000 0.462 229 N N 5.603 123.993 118.700 -0.516 0.000 2.469 229 N HA 0.313 5.053 4.740 0.000 0.000 0.239 229 N C -0.669 174.775 175.510 -0.110 0.000 1.053 229 N CA -0.353 52.486 53.050 -0.353 0.000 0.937 229 N CB 0.550 38.928 38.487 -0.181 0.000 1.163 229 N HN 0.517 nan 8.380 nan 0.000 0.509 230 M N 1.381 120.929 119.600 -0.087 0.000 2.250 230 M HA 0.194 4.674 4.480 0.000 0.000 0.344 230 M C 0.306 176.598 176.300 -0.012 0.000 1.150 230 M CA -0.354 54.925 55.300 -0.036 0.000 1.147 230 M CB 1.002 33.576 32.600 -0.043 0.000 1.498 230 M HN 0.340 nan 8.290 nan 0.000 0.461 231 E N 0.674 120.875 120.200 0.003 0.000 2.314 231 E HA 0.516 4.866 4.350 0.000 0.000 0.262 231 E C 0.887 177.495 176.600 0.013 0.000 1.093 231 E CA 0.884 57.293 56.400 0.014 0.000 0.908 231 E CB 1.088 30.800 29.700 0.022 0.000 1.091 231 E HN 0.752 nan 8.360 nan 0.000 0.425 232 G N 0.941 109.751 108.800 0.017 0.000 2.205 232 G HA2 -0.052 3.908 3.960 0.000 0.000 0.261 232 G HA3 -0.052 3.908 3.960 0.000 0.000 0.261 232 G C 0.637 175.550 174.900 0.023 0.000 0.980 232 G CA 0.335 45.447 45.100 0.020 0.000 0.632 232 G HN 1.473 nan 8.290 nan 0.000 0.533 233 G N -1.799 107.012 108.800 0.018 0.000 2.617 233 G HA2 0.615 4.575 3.960 0.000 0.000 0.686 233 G HA3 0.615 4.575 3.960 0.000 0.000 0.686 233 G C 0.726 175.625 174.900 -0.001 0.000 1.214 233 G CA 1.053 46.163 45.100 0.018 0.000 0.796 233 G HN 2.663 nan 8.290 nan 0.000 0.654 234 G N -0.163 108.637 108.800 -0.001 0.000 2.653 234 G HA2 0.547 4.507 3.960 0.000 0.000 0.656 234 G HA3 0.547 4.507 3.960 0.000 0.000 0.656 234 G C -1.131 173.748 174.900 -0.034 0.000 1.419 234 G CA -0.047 45.038 45.100 -0.024 0.000 0.862 234 G HN 1.128 nan 8.290 nan 0.000 0.639 235 K N 0.118 120.507 120.400 -0.018 0.000 2.507 235 K HA 0.734 5.054 4.320 0.000 0.000 0.251 235 K C -0.553 176.049 176.600 0.003 0.000 0.943 235 K CA -0.619 55.650 56.287 -0.030 0.000 0.794 235 K CB 2.654 35.234 32.500 0.132 0.000 1.188 235 K HN 0.650 nan 8.250 nan 0.000 0.428 236 V N 2.238 122.136 119.914 -0.026 0.000 2.588 236 V HA 0.561 4.681 4.120 0.000 0.000 0.304 236 V C -0.750 175.476 176.094 0.221 0.000 1.042 236 V CA -0.720 61.637 62.300 0.094 0.000 0.877 236 V CB 2.199 34.052 31.823 0.050 0.000 0.996 236 V HN 0.776 nan 8.190 nan 0.000 0.425 237 T N 4.376 119.089 114.554 0.264 0.000 2.841 237 T HA 0.537 4.887 4.350 0.000 0.000 0.285 237 T C -1.493 173.390 174.700 0.306 0.000 0.991 237 T CA -0.343 61.943 62.100 0.310 0.000 0.966 237 T CB 1.132 70.170 68.868 0.283 0.000 0.962 237 T HN 0.544 nan 8.240 nan 0.000 0.438 238 Y N 3.581 123.976 120.300 0.158 0.000 2.341 238 Y HA 0.714 5.264 4.550 0.000 0.000 0.338 238 Y C -1.561 174.377 175.900 0.062 0.000 0.965 238 Y CA -1.639 56.533 58.100 0.119 0.000 1.108 238 Y CB 1.075 39.634 38.460 0.164 0.000 1.180 238 Y HN 0.531 nan 8.280 nan 0.000 0.458 239 L N 7.726 128.663 121.223 -0.475 0.000 2.343 239 L HA 0.589 4.929 4.340 0.000 0.000 0.278 239 L C -2.083 174.446 176.870 -0.570 0.000 0.996 239 L CA -0.689 53.930 54.840 -0.367 0.000 0.831 239 L CB 1.343 43.322 42.059 -0.135 0.000 1.232 239 L HN 0.688 nan 8.230 nan 0.000 0.413 240 L N 5.110 126.058 121.223 -0.458 0.000 2.333 240 L HA 0.882 5.222 4.340 0.000 0.000 0.280 240 L C -0.005 176.821 176.870 -0.074 0.000 1.004 240 L CA -0.232 54.415 54.840 -0.322 0.000 0.820 240 L CB 1.605 43.533 42.059 -0.218 0.000 1.247 240 L HN 0.725 nan 8.230 nan 0.000 0.416 241 A N 6.036 128.841 122.820 -0.025 0.000 2.406 241 A HA 0.578 4.898 4.320 0.000 0.000 0.243 241 A C -2.367 175.359 177.584 0.237 0.000 1.082 241 A CA -0.926 51.158 52.037 0.077 0.000 0.786 241 A CB -0.778 18.218 19.000 -0.008 0.000 1.029 241 A HN 0.662 nan 8.150 nan 0.000 0.495 242 P HA 0.065 nan 4.420 nan 0.000 0.268 242 P C -0.300 176.952 177.300 -0.079 0.000 1.204 242 P CA -0.252 62.812 63.100 -0.059 0.000 0.768 242 P CB 0.403 32.050 31.700 -0.088 0.000 0.842 243 K N 3.051 123.362 120.400 -0.147 0.000 2.511 243 K HA 0.024 4.344 4.320 0.000 0.000 0.280 243 K C 0.380 176.942 176.600 -0.064 0.000 1.008 243 K CA 0.327 56.568 56.287 -0.076 0.000 1.050 243 K CB 0.132 32.590 32.500 -0.070 0.000 0.889 243 K HN 0.205 nan 8.250 nan 0.000 0.484 244 V N 0.000 119.890 119.914 -0.039 0.000 2.409 244 V HA 0.000 4.120 4.120 0.000 0.000 0.244 244 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 244 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556