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 2woo_1_C DATA FIRST_RESID 7 DATA SEQUENCE PGTLENLLEQ TSLKWIFVGG KGGVGKTTTS CSLAIQMSKV RSSVLLISTD DATA SEQUENCE PAHNLSDAFG TKFGKDARKV PGFDNLSAME IDPNLSIQEM TEQAXXXXXX DATA SEQUENCE XXLSGMMQDL AFTIPGIDEA LAFAEILKQI KSMEFDCVIF DTAPTGHTLR DATA SEQUENCE FLNFPTVLEK ALGKLGGLSS RFGPMINQMG SIMGXXXXXQ DLFGKMESMR DATA SEQUENCE ANISEVNKQF KNPDLTTFVC VCISEFLSLY ETERMIQELT SYEIDTHNIV DATA SEQUENCE VNQLLLDPNT TCPQCMARRK MQQKYLAQIE ELYEDFHVVK VPQVPAEVRG DATA SEQUENCE TEALKSFSEM LVKPYV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.414 177.300 0.190 0.000 1.155 7 P CA 0.000 63.149 63.100 0.082 0.000 0.800 7 P CB 0.000 31.758 31.700 0.097 0.000 0.726 8 G N 0.519 109.397 108.800 0.130 0.000 3.090 8 G HA2 0.426 4.378 3.960 -0.013 0.000 0.259 8 G HA3 0.426 4.378 3.960 -0.013 0.000 0.259 8 G C -0.145 174.831 174.900 0.126 0.000 0.797 8 G CA 0.416 45.599 45.100 0.138 0.000 2.032 8 G HN 0.500 nan 8.290 nan 0.000 0.614 9 T N 0.387 115.036 114.554 0.158 0.000 3.047 9 T HA 0.193 4.535 4.350 -0.013 0.000 0.340 9 T C 0.559 175.267 174.700 0.014 0.000 1.421 9 T CA -0.679 61.466 62.100 0.075 0.000 1.090 9 T CB 0.853 69.757 68.868 0.059 0.000 1.292 9 T HN 0.063 nan 8.240 nan 0.000 0.480 10 L N 3.067 124.272 121.223 -0.029 0.000 2.747 10 L HA 0.159 4.491 4.340 -0.013 0.000 0.248 10 L C 1.942 178.754 176.870 -0.097 0.000 1.191 10 L CA 0.297 55.083 54.840 -0.091 0.000 1.003 10 L CB -0.220 41.798 42.059 -0.067 0.000 1.235 10 L HN 0.733 nan 8.230 nan 0.000 0.426 11 E N 1.407 121.562 120.200 -0.075 0.000 2.110 11 E HA -0.246 4.096 4.350 -0.013 0.000 0.193 11 E C 1.732 178.290 176.600 -0.069 0.000 0.988 11 E CA 1.714 58.085 56.400 -0.049 0.000 0.804 11 E CB 0.060 29.753 29.700 -0.011 0.000 0.745 11 E HN 0.705 nan 8.360 nan 0.000 0.458 12 N N -0.702 117.914 118.700 -0.140 0.000 2.585 12 N HA -0.149 4.583 4.740 -0.013 0.000 0.188 12 N C 1.155 176.636 175.510 -0.047 0.000 1.102 12 N CA 0.648 53.633 53.050 -0.107 0.000 0.920 12 N CB 0.009 38.360 38.487 -0.226 0.000 0.963 12 N HN 0.095 nan 8.380 nan 0.000 0.447 13 L N 0.046 121.227 121.223 -0.069 0.000 2.253 13 L HA 0.246 4.578 4.340 -0.013 0.000 0.205 13 L C 1.956 178.807 176.870 -0.030 0.000 1.078 13 L CA 0.828 55.643 54.840 -0.042 0.000 0.805 13 L CB -0.576 41.438 42.059 -0.074 0.000 0.963 13 L HN 0.247 nan 8.230 nan 0.000 0.459 14 L N -0.906 120.296 121.223 -0.035 0.000 2.217 14 L HA -0.139 4.194 4.340 -0.013 0.000 0.211 14 L C 2.406 179.267 176.870 -0.015 0.000 1.107 14 L CA 0.978 55.803 54.840 -0.025 0.000 0.783 14 L CB -0.383 41.663 42.059 -0.021 0.000 0.919 14 L HN 0.362 nan 8.230 nan 0.000 0.442 15 E N 0.680 120.873 120.200 -0.011 0.000 2.046 15 E HA -0.194 4.148 4.350 -0.013 0.000 0.190 15 E C 1.237 177.838 176.600 0.002 0.000 0.982 15 E CA 0.292 56.691 56.400 -0.003 0.000 0.800 15 E CB 0.204 29.905 29.700 0.001 0.000 0.756 15 E HN 0.355 nan 8.360 nan 0.000 0.449 16 Q N 1.467 121.272 119.800 0.008 0.000 2.337 16 Q HA -0.012 4.320 4.340 -0.013 0.000 0.255 16 Q C 0.452 176.457 176.000 0.008 0.000 1.205 16 Q CA 0.220 56.033 55.803 0.017 0.000 0.902 16 Q CB 0.414 29.176 28.738 0.040 0.000 1.433 16 Q HN 0.244 nan 8.270 nan 0.000 0.471 17 T N -1.805 112.749 114.554 0.002 0.000 3.113 17 T HA -0.050 4.292 4.350 -0.013 0.000 0.256 17 T C 1.534 176.227 174.700 -0.011 0.000 1.131 17 T CA 0.695 62.790 62.100 -0.009 0.000 1.074 17 T CB 0.125 68.987 68.868 -0.010 0.000 0.944 17 T HN 0.480 nan 8.240 nan 0.000 0.516 18 S N 1.006 116.707 115.700 0.001 0.000 2.453 18 S HA 0.160 4.623 4.470 -0.013 0.000 0.231 18 S C 0.702 175.303 174.600 0.003 0.000 1.005 18 S CA -0.349 57.853 58.200 0.004 0.000 0.949 18 S CB -0.692 62.520 63.200 0.020 0.000 0.774 18 S HN 0.303 nan 8.310 nan 0.000 0.510 19 L N 2.574 123.805 121.223 0.012 0.000 2.559 19 L HA 0.208 4.540 4.340 -0.013 0.000 0.274 19 L C 1.198 178.038 176.870 -0.051 0.000 1.205 19 L CA 0.764 55.618 54.840 0.023 0.000 0.907 19 L CB 0.188 42.268 42.059 0.035 0.000 1.153 19 L HN 0.220 nan 8.230 nan 0.000 0.490 20 K N 2.955 123.302 120.400 -0.089 0.000 2.387 20 K HA 0.153 4.465 4.320 -0.013 0.000 0.197 20 K C -0.505 175.821 176.600 -0.457 0.000 1.127 20 K CA 0.202 56.265 56.287 -0.373 0.000 0.950 20 K CB 0.663 32.758 32.500 -0.675 0.000 1.017 20 K HN 0.392 nan 8.250 nan 0.000 0.519 21 W N 1.721 123.109 121.300 0.146 0.000 2.683 21 W HA 0.488 5.140 4.660 -0.013 0.000 0.329 21 W C -0.823 175.748 176.519 0.087 0.000 1.037 21 W CA -0.744 56.691 57.345 0.151 0.000 1.232 21 W CB 0.976 30.640 29.460 0.341 0.000 1.390 21 W HN -0.151 nan 8.180 nan 0.000 0.465 22 I N 3.863 124.530 120.570 0.161 0.000 2.439 22 I HA 0.268 4.431 4.170 -0.013 0.000 0.283 22 I C -0.806 175.263 176.117 -0.079 0.000 1.023 22 I CA -0.748 60.591 61.300 0.065 0.000 1.100 22 I CB 1.016 39.002 38.000 -0.023 0.000 1.238 22 I HN 0.070 nan 8.210 nan 0.000 0.445 23 F N 5.901 125.811 119.950 -0.068 0.000 2.404 23 F HA 0.482 5.000 4.527 -0.013 0.000 0.345 23 F C 0.278 175.654 175.800 -0.706 0.000 1.110 23 F CA -0.664 57.164 58.000 -0.286 0.000 1.130 23 F CB 1.687 40.518 39.000 -0.283 0.000 1.129 23 F HN 0.153 nan 8.300 nan 0.000 0.500 24 V N 3.233 122.906 119.914 -0.403 0.000 2.540 24 V HA 0.983 5.096 4.120 -0.013 0.000 0.302 24 V C -0.573 175.311 176.094 -0.351 0.000 1.035 24 V CA -0.072 61.936 62.300 -0.488 0.000 0.873 24 V CB 1.202 32.869 31.823 -0.260 0.000 0.992 24 V HN 0.855 nan 8.190 nan 0.000 0.428 25 G N 3.158 111.769 108.800 -0.315 0.000 2.692 25 G HA2 0.840 4.792 3.960 -0.013 0.000 0.291 25 G HA3 0.840 4.792 3.960 -0.013 0.000 0.291 25 G C -0.515 174.436 174.900 0.084 0.000 1.423 25 G CA -0.350 44.753 45.100 0.005 0.000 0.843 25 G HN 1.668 nan 8.290 nan 0.000 0.486 26 G N 0.212 109.054 108.800 0.071 0.000 2.503 26 G HA2 0.423 4.375 3.960 -0.013 0.000 0.305 26 G HA3 0.423 4.375 3.960 -0.013 0.000 0.305 26 G C -0.955 173.956 174.900 0.018 0.000 1.575 26 G CA -0.949 44.176 45.100 0.041 0.000 0.890 26 G HN 0.447 nan 8.290 nan 0.000 0.612 27 K N 1.747 122.148 120.400 0.002 0.000 2.253 27 K HA 0.220 4.532 4.320 -0.013 0.000 0.273 27 K C 1.419 178.017 176.600 -0.004 0.000 1.118 27 K CA 0.506 56.789 56.287 -0.006 0.000 1.100 27 K CB 0.066 32.553 32.500 -0.022 0.000 0.932 27 K HN 1.067 nan 8.250 nan 0.000 0.433 28 G N 0.924 109.724 108.800 0.001 0.000 2.996 28 G HA2 0.039 3.992 3.960 -0.013 0.000 0.224 28 G HA3 0.039 3.992 3.960 -0.013 0.000 0.224 28 G C 0.914 175.812 174.900 -0.003 0.000 1.104 28 G CA 0.382 45.482 45.100 -0.001 0.000 0.874 28 G HN 0.863 nan 8.290 nan 0.000 0.508 29 G N -1.598 107.198 108.800 -0.007 0.000 2.138 29 G HA2 0.079 4.031 3.960 -0.013 0.000 0.193 29 G HA3 0.079 4.031 3.960 -0.013 0.000 0.193 29 G C 0.566 175.460 174.900 -0.009 0.000 0.998 29 G CA 0.685 45.780 45.100 -0.008 0.000 0.668 29 G HN 2.370 nan 8.290 nan 0.000 0.516 30 V N -3.445 116.462 119.914 -0.012 0.000 3.111 30 V HA 0.692 4.805 4.120 -0.013 0.000 0.343 30 V C 1.432 177.520 176.094 -0.011 0.000 1.417 30 V CA 0.760 63.055 62.300 -0.008 0.000 1.142 30 V CB 0.121 31.941 31.823 -0.005 0.000 1.114 30 V HN 2.108 nan 8.190 nan 0.000 0.520 31 G N 1.637 110.421 108.800 -0.027 0.000 2.221 31 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.265 31 G HA3 -0.338 3.614 3.960 -0.013 0.000 0.265 31 G C 0.960 175.834 174.900 -0.043 0.000 1.041 31 G CA 0.880 45.952 45.100 -0.047 0.000 0.807 31 G HN 0.626 nan 8.290 nan 0.000 0.502 32 K N -0.340 120.037 120.400 -0.038 0.000 2.026 32 K HA -0.101 4.212 4.320 -0.013 0.000 0.208 32 K C 2.406 178.969 176.600 -0.062 0.000 1.048 32 K CA 2.163 58.425 56.287 -0.040 0.000 0.929 32 K CB -0.505 31.976 32.500 -0.031 0.000 0.713 32 K HN 0.393 nan 8.250 nan 0.000 0.439 33 T N 0.666 115.176 114.554 -0.074 0.000 2.708 33 T HA -0.098 4.244 4.350 -0.013 0.000 0.266 33 T C 1.821 176.441 174.700 -0.133 0.000 1.037 33 T CA 1.982 64.025 62.100 -0.095 0.000 1.146 33 T CB -0.418 68.396 68.868 -0.089 0.000 0.865 33 T HN 0.366 nan 8.240 nan 0.000 0.435 34 T N 1.692 116.144 114.554 -0.170 0.000 2.737 34 T HA -0.139 4.203 4.350 -0.013 0.000 0.269 34 T C 2.214 176.846 174.700 -0.114 0.000 1.040 34 T CA 1.705 63.657 62.100 -0.247 0.000 1.142 34 T CB -0.638 67.976 68.868 -0.424 0.000 0.861 34 T HN 0.398 nan 8.240 nan 0.000 0.456 35 T N 1.547 116.078 114.554 -0.037 0.000 2.777 35 T HA -0.065 4.278 4.350 -0.013 0.000 0.266 35 T C 2.442 177.124 174.700 -0.030 0.000 1.040 35 T CA 1.302 63.418 62.100 0.026 0.000 1.141 35 T CB -0.346 68.532 68.868 0.017 0.000 0.868 35 T HN 0.320 nan 8.240 nan 0.000 0.444 36 S N 0.747 116.403 115.700 -0.073 0.000 2.359 36 S HA -0.152 4.311 4.470 -0.013 0.000 0.224 36 S C 2.477 177.019 174.600 -0.097 0.000 1.035 36 S CA 1.243 59.382 58.200 -0.101 0.000 1.018 36 S CB -0.693 62.438 63.200 -0.116 0.000 0.876 36 S HN 0.599 nan 8.310 nan 0.000 0.448 37 C N 1.514 120.756 119.300 -0.097 0.000 2.436 37 C HA -0.047 4.406 4.460 -0.013 0.000 0.277 37 C C 3.071 178.033 174.990 -0.047 0.000 1.241 37 C CA 0.958 59.926 59.018 -0.084 0.000 1.721 37 C CB -1.544 26.064 27.740 -0.220 0.000 2.043 37 C HN 0.564 nan 8.230 nan 0.000 0.472 38 S N 1.072 116.766 115.700 -0.010 0.000 2.387 38 S HA -0.203 4.259 4.470 -0.013 0.000 0.230 38 S C 1.673 176.281 174.600 0.014 0.000 1.035 38 S CA 1.601 59.840 58.200 0.064 0.000 1.014 38 S CB -0.497 62.823 63.200 0.200 0.000 0.836 38 S HN 0.564 nan 8.310 nan 0.000 0.466 39 L N 1.472 122.682 121.223 -0.022 0.000 2.179 39 L HA 0.208 4.541 4.340 -0.013 0.000 0.208 39 L C 2.230 179.052 176.870 -0.079 0.000 1.096 39 L CA 1.449 56.258 54.840 -0.051 0.000 0.779 39 L CB -0.916 41.100 42.059 -0.072 0.000 0.922 39 L HN 0.208 nan 8.230 nan 0.000 0.443 40 A N -0.030 122.727 122.820 -0.104 0.000 1.897 40 A HA -0.100 4.212 4.320 -0.013 0.000 0.215 40 A C 2.213 179.696 177.584 -0.168 0.000 1.181 40 A CA 1.770 53.715 52.037 -0.153 0.000 0.620 40 A CB -0.752 18.138 19.000 -0.184 0.000 0.821 40 A HN 0.471 nan 8.150 nan 0.000 0.443 41 I N -0.451 120.026 120.570 -0.156 0.000 2.091 41 I HA -0.324 3.838 4.170 -0.013 0.000 0.239 41 I C 2.705 178.799 176.117 -0.038 0.000 1.061 41 I CA 1.481 62.685 61.300 -0.160 0.000 1.317 41 I CB -0.511 37.469 38.000 -0.034 0.000 1.031 41 I HN 0.319 nan 8.210 nan 0.000 0.401 42 Q N -0.172 119.622 119.800 -0.010 0.000 2.181 42 Q HA -0.233 4.099 4.340 -0.013 0.000 0.205 42 Q C 2.155 178.146 176.000 -0.015 0.000 0.980 42 Q CA 1.700 57.505 55.803 0.004 0.000 0.862 42 Q CB -0.384 28.353 28.738 -0.001 0.000 0.905 42 Q HN 0.459 nan 8.270 nan 0.000 0.429 43 M N 0.342 119.914 119.600 -0.046 0.000 2.254 43 M HA -0.103 4.369 4.480 -0.013 0.000 0.265 43 M C 2.037 178.311 176.300 -0.044 0.000 1.066 43 M CA 1.428 56.696 55.300 -0.053 0.000 1.123 43 M CB -0.177 32.374 32.600 -0.083 0.000 1.388 43 M HN 0.177 nan 8.290 nan 0.000 0.425 44 S N -0.727 114.941 115.700 -0.053 0.000 2.447 44 S HA -0.113 4.350 4.470 -0.013 0.000 0.233 44 S C 1.804 176.417 174.600 0.021 0.000 1.006 44 S CA 0.908 59.090 58.200 -0.031 0.000 0.957 44 S CB -0.602 62.558 63.200 -0.067 0.000 0.773 44 S HN 0.563 nan 8.310 nan 0.000 0.507 45 K N 0.168 120.587 120.400 0.032 0.000 2.432 45 K HA 0.194 4.506 4.320 -0.013 0.000 0.196 45 K C 1.204 177.819 176.600 0.024 0.000 1.038 45 K CA 0.770 57.085 56.287 0.046 0.000 0.986 45 K CB 0.108 32.640 32.500 0.053 0.000 0.782 45 K HN 0.345 nan 8.250 nan 0.000 0.485 46 V N 0.865 120.784 119.914 0.009 0.000 3.252 46 V HA 0.166 4.278 4.120 -0.013 0.000 0.320 46 V C -0.903 175.187 176.094 -0.006 0.000 1.459 46 V CA -0.257 62.044 62.300 0.001 0.000 1.095 46 V CB 0.074 31.896 31.823 -0.002 0.000 0.997 46 V HN 0.086 nan 8.190 nan 0.000 0.469 47 R N -0.445 120.051 120.500 -0.007 0.000 2.836 47 R HA 0.459 4.792 4.340 -0.013 0.000 0.269 47 R C 1.197 177.494 176.300 -0.004 0.000 1.010 47 R CA 0.349 56.441 56.100 -0.013 0.000 0.930 47 R CB 1.446 31.730 30.300 -0.025 0.000 1.218 47 R HN 0.182 nan 8.270 nan 0.000 0.473 48 S N -0.490 115.206 115.700 -0.008 0.000 2.357 48 S HA 0.014 4.477 4.470 -0.013 0.000 0.221 48 S C 0.679 175.285 174.600 0.008 0.000 1.031 48 S CA 0.712 58.909 58.200 -0.005 0.000 0.982 48 S CB 0.113 63.302 63.200 -0.018 0.000 0.853 48 S HN 0.410 nan 8.310 nan 0.000 0.458 49 S N 0.145 115.859 115.700 0.023 0.000 2.736 49 S HA 0.648 5.110 4.470 -0.013 0.000 0.285 49 S C -1.351 173.339 174.600 0.149 0.000 1.163 49 S CA -0.641 57.614 58.200 0.092 0.000 1.025 49 S CB 1.613 64.839 63.200 0.044 0.000 1.030 49 S HN 0.292 nan 8.310 nan 0.000 0.486 50 V N 5.145 125.118 119.914 0.099 0.000 2.604 50 V HA 0.662 4.774 4.120 -0.013 0.000 0.305 50 V C -0.689 175.240 176.094 -0.276 0.000 1.043 50 V CA -0.790 61.467 62.300 -0.071 0.000 0.888 50 V CB 1.696 33.442 31.823 -0.129 0.000 0.995 50 V HN 0.750 nan 8.190 nan 0.000 0.429 51 L N 5.553 126.421 121.223 -0.590 0.000 2.346 51 L HA 0.745 5.077 4.340 -0.013 0.000 0.276 51 L C -1.093 175.392 176.870 -0.642 0.000 1.006 51 L CA -0.470 53.824 54.840 -0.910 0.000 0.817 51 L CB 1.648 42.697 42.059 -1.683 0.000 1.272 51 L HN 0.619 nan 8.230 nan 0.000 0.421 52 L N 6.787 127.670 121.223 -0.567 0.000 2.324 52 L HA 0.601 4.934 4.340 -0.013 0.000 0.274 52 L C -0.996 175.587 176.870 -0.479 0.000 1.012 52 L CA -0.077 54.478 54.840 -0.475 0.000 0.859 52 L CB 0.983 42.819 42.059 -0.372 0.000 1.224 52 L HN 0.700 nan 8.230 nan 0.000 0.429 53 I N 3.229 123.492 120.570 -0.511 0.000 2.460 53 I HA 0.693 4.855 4.170 -0.013 0.000 0.298 53 I C -0.765 175.174 176.117 -0.296 0.000 0.989 53 I CA -0.039 61.008 61.300 -0.421 0.000 1.173 53 I CB 1.840 39.547 38.000 -0.488 0.000 1.338 53 I HN 0.664 nan 8.210 nan 0.000 0.456 54 S N 3.280 118.862 115.700 -0.196 0.000 2.538 54 S HA 0.443 4.906 4.470 -0.013 0.000 0.288 54 S C 0.260 174.831 174.600 -0.048 0.000 1.108 54 S CA -0.098 58.035 58.200 -0.112 0.000 0.971 54 S CB 1.456 64.592 63.200 -0.107 0.000 1.041 54 S HN 0.777 nan 8.310 nan 0.000 0.483 55 T N -0.044 114.520 114.554 0.016 0.000 3.134 55 T HA 0.233 4.576 4.350 -0.013 0.000 0.260 55 T C 0.071 174.817 174.700 0.078 0.000 1.027 55 T CA -0.321 61.831 62.100 0.087 0.000 0.913 55 T CB -0.175 68.811 68.868 0.197 0.000 1.046 55 T HN 0.518 nan 8.240 nan 0.000 0.553 56 D N 3.055 123.475 120.400 0.035 0.000 2.358 56 D HA 0.173 4.806 4.640 -0.013 0.000 0.258 56 D C -1.578 174.745 176.300 0.039 0.000 1.223 56 D CA -2.160 51.864 54.000 0.040 0.000 0.886 56 D CB 1.815 42.627 40.800 0.021 0.000 1.120 56 D HN 0.065 nan 8.370 nan 0.000 0.482 57 P HA -0.031 nan 4.420 nan 0.000 0.220 57 P C 0.658 178.074 177.300 0.194 0.000 1.148 57 P CA 0.671 63.843 63.100 0.120 0.000 0.803 57 P CB 0.125 31.892 31.700 0.111 0.000 0.782 58 A N -0.625 122.274 122.820 0.131 0.000 2.247 58 A HA -0.151 4.162 4.320 -0.013 0.000 0.205 58 A C 0.387 178.092 177.584 0.200 0.000 1.261 58 A CA 0.175 52.293 52.037 0.136 0.000 0.853 58 A CB -1.835 17.211 19.000 0.076 0.000 0.793 58 A HN 0.332 nan 8.150 nan 0.000 0.487 59 H N -0.132 118.967 119.070 0.048 0.000 2.529 59 H HA -0.202 4.346 4.556 -0.013 0.000 0.319 59 H C 1.185 176.552 175.328 0.066 0.000 1.072 59 H CA 0.559 56.646 56.048 0.066 0.000 1.126 59 H CB -0.959 28.841 29.762 0.064 0.000 1.474 59 H HN 0.936 nan 8.280 nan 0.000 0.406 60 N N 0.598 119.358 118.700 0.101 0.000 2.272 60 N HA -0.125 4.608 4.740 -0.013 0.000 0.185 60 N C 1.825 177.372 175.510 0.061 0.000 1.014 60 N CA 0.875 53.960 53.050 0.057 0.000 0.870 60 N CB -0.278 38.218 38.487 0.015 0.000 0.975 60 N HN 0.349 nan 8.380 nan 0.000 0.433 61 L N 0.984 122.261 121.223 0.090 0.000 2.131 61 L HA 0.083 4.415 4.340 -0.013 0.000 0.206 61 L C 2.335 179.427 176.870 0.369 0.000 1.087 61 L CA 1.070 56.003 54.840 0.155 0.000 0.767 61 L CB -0.868 41.233 42.059 0.070 0.000 0.917 61 L HN 0.081 nan 8.230 nan 0.000 0.441 62 S N -0.319 115.604 115.700 0.371 0.000 2.343 62 S HA -0.197 4.266 4.470 -0.013 0.000 0.219 62 S C 1.531 176.247 174.600 0.194 0.000 1.033 62 S CA 1.485 59.878 58.200 0.322 0.000 1.014 62 S CB -0.457 62.889 63.200 0.242 0.000 0.915 62 S HN 0.446 nan 8.310 nan 0.000 0.435 63 D N 1.358 121.838 120.400 0.132 0.000 2.271 63 D HA -0.036 4.596 4.640 -0.013 0.000 0.207 63 D C 1.758 178.075 176.300 0.027 0.000 0.983 63 D CA 1.046 55.084 54.000 0.064 0.000 0.878 63 D CB -0.209 40.616 40.800 0.042 0.000 0.920 63 D HN 0.420 nan 8.370 nan 0.000 0.479 64 A N -0.977 121.855 122.820 0.021 0.000 1.943 64 A HA 0.058 4.370 4.320 -0.013 0.000 0.213 64 A C 1.580 179.073 177.584 -0.153 0.000 1.181 64 A CA 0.324 52.286 52.037 -0.125 0.000 0.653 64 A CB -0.304 18.546 19.000 -0.249 0.000 0.833 64 A HN 0.147 nan 8.150 nan 0.000 0.451 65 F N -0.868 119.147 119.950 0.108 0.000 2.698 65 F HA 0.324 4.844 4.527 -0.011 0.000 0.295 65 F C 2.075 177.915 175.800 0.067 0.000 1.124 65 F CA 0.723 58.802 58.000 0.132 0.000 1.426 65 F CB 0.457 39.626 39.000 0.281 0.000 1.120 65 F HN 0.396 nan 8.300 nan 0.000 0.583 66 G N -0.404 108.505 108.800 0.181 0.000 2.454 66 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.225 66 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.225 66 G C 0.728 175.632 174.900 0.007 0.000 1.138 66 G CA 0.245 45.392 45.100 0.078 0.000 0.667 66 G HN 0.258 nan 8.290 nan 0.000 0.512 67 T N 2.653 117.179 114.554 -0.047 0.000 2.748 67 T HA 0.487 4.829 4.350 -0.013 0.000 0.304 67 T C 0.223 174.686 174.700 -0.395 0.000 1.041 67 T CA 0.202 62.128 62.100 -0.290 0.000 1.033 67 T CB 1.126 69.658 68.868 -0.561 0.000 0.995 67 T HN 0.236 nan 8.240 nan 0.000 0.536 68 K N 1.009 121.159 120.400 -0.417 0.000 2.213 68 K HA 0.485 4.797 4.320 -0.013 0.000 0.270 68 K C -1.184 175.163 176.600 -0.422 0.000 1.002 68 K CA -0.291 55.827 56.287 -0.281 0.000 0.868 68 K CB 0.840 33.278 32.500 -0.104 0.000 1.093 68 K HN 0.411 nan 8.250 nan 0.000 0.454 69 F N -0.293 119.707 119.950 0.083 0.000 2.575 69 F HA 0.667 5.186 4.527 -0.013 0.000 0.330 69 F C 1.055 176.890 175.800 0.059 0.000 1.056 69 F CA -0.500 57.522 58.000 0.037 0.000 0.964 69 F CB 2.089 41.084 39.000 -0.008 0.000 1.258 69 F HN 0.590 nan 8.300 nan 0.000 0.484 70 G N 0.063 109.006 108.800 0.240 0.000 2.815 70 G HA2 0.321 4.273 3.960 -0.013 0.000 0.305 70 G HA3 0.321 4.273 3.960 -0.013 0.000 0.305 70 G C -0.645 174.309 174.900 0.091 0.000 1.277 70 G CA -0.875 44.317 45.100 0.153 0.000 0.795 70 G HN 0.612 nan 8.290 nan 0.000 0.528 71 K N -0.393 120.055 120.400 0.080 0.000 2.643 71 K HA 0.108 4.421 4.320 -0.013 0.000 0.193 71 K C -0.611 176.022 176.600 0.055 0.000 1.027 71 K CA 0.829 57.151 56.287 0.059 0.000 1.033 71 K CB -0.426 32.112 32.500 0.064 0.000 0.827 71 K HN 0.413 nan 8.250 nan 0.000 0.500 72 D N -0.333 120.104 120.400 0.060 0.000 2.753 72 D HA 0.269 4.902 4.640 -0.013 0.000 0.224 72 D C -1.197 175.142 176.300 0.064 0.000 1.213 72 D CA -0.856 53.179 54.000 0.059 0.000 0.833 72 D CB 1.060 41.897 40.800 0.061 0.000 1.607 72 D HN 0.088 nan 8.370 nan 0.000 0.463 73 A N 1.786 124.644 122.820 0.062 0.000 2.545 73 A HA 0.404 4.716 4.320 -0.013 0.000 0.253 73 A C 0.051 177.687 177.584 0.086 0.000 1.074 73 A CA -0.009 52.064 52.037 0.061 0.000 0.760 73 A CB -0.229 18.856 19.000 0.143 0.000 1.005 73 A HN 0.431 nan 8.150 nan 0.000 0.506 74 R N 2.779 123.337 120.500 0.096 0.000 2.439 74 R HA 0.262 4.594 4.340 -0.013 0.000 0.310 74 R C -0.477 175.894 176.300 0.118 0.000 0.955 74 R CA -0.885 55.296 56.100 0.135 0.000 0.853 74 R CB 1.676 32.102 30.300 0.210 0.000 1.171 74 R HN 0.661 nan 8.270 nan 0.000 0.449 75 K N 1.708 122.161 120.400 0.089 0.000 2.550 75 K HA -0.030 4.283 4.320 -0.013 0.000 0.280 75 K C -0.095 176.560 176.600 0.092 0.000 0.987 75 K CA 0.371 56.699 56.287 0.069 0.000 1.048 75 K CB 0.623 33.161 32.500 0.063 0.000 0.879 75 K HN 0.273 nan 8.250 nan 0.000 0.491 76 V N 6.444 126.381 119.914 0.038 0.000 2.455 76 V HA 0.074 4.186 4.120 -0.013 0.000 0.273 76 V C -1.996 174.170 176.094 0.119 0.000 1.045 76 V CA -1.775 60.544 62.300 0.032 0.000 0.976 76 V CB 0.947 32.599 31.823 -0.284 0.000 0.993 76 V HN 0.597 nan 8.190 nan 0.000 0.475 77 P HA 0.187 nan 4.420 nan 0.000 0.256 77 P C 0.842 178.198 177.300 0.093 0.000 1.189 77 P CA 1.211 64.354 63.100 0.072 0.000 0.808 77 P CB 0.152 31.877 31.700 0.041 0.000 0.793 78 G N 1.590 110.392 108.800 0.004 0.000 2.227 78 G HA2 -0.138 3.814 3.960 -0.013 0.000 0.168 78 G HA3 -0.138 3.814 3.960 -0.013 0.000 0.168 78 G C -0.294 174.252 174.900 -0.590 0.000 1.006 78 G CA -0.649 44.295 45.100 -0.261 0.000 0.684 78 G HN 0.393 nan 8.290 nan 0.000 0.489 79 F N -0.107 119.839 119.950 -0.007 0.000 2.599 79 F HA 0.606 5.125 4.527 -0.013 0.000 0.311 79 F C 0.783 176.577 175.800 -0.010 0.000 1.076 79 F CA -0.498 57.497 58.000 -0.008 0.000 0.937 79 F CB 1.690 40.678 39.000 -0.021 0.000 1.282 79 F HN -0.044 nan 8.300 nan 0.000 0.460 80 D N 0.769 121.273 120.400 0.174 0.000 2.106 80 D HA -0.131 4.502 4.640 -0.013 0.000 0.203 80 D C 1.228 177.582 176.300 0.091 0.000 0.977 80 D CA 1.875 55.932 54.000 0.096 0.000 0.844 80 D CB 0.065 40.903 40.800 0.065 0.000 1.002 80 D HN 0.550 nan 8.370 nan 0.000 0.461 81 N N -0.049 118.708 118.700 0.096 0.000 2.205 81 N HA 0.069 4.802 4.740 -0.013 0.000 0.201 81 N C -0.115 175.425 175.510 0.050 0.000 1.128 81 N CA -0.319 52.771 53.050 0.066 0.000 0.867 81 N CB 0.002 38.518 38.487 0.049 0.000 0.996 81 N HN 0.182 nan 8.380 nan 0.000 0.503 82 L N 1.236 122.467 121.223 0.013 0.000 2.260 82 L HA 0.503 4.836 4.340 -0.013 0.000 0.289 82 L C -0.563 176.234 176.870 -0.120 0.000 1.057 82 L CA -0.092 54.676 54.840 -0.119 0.000 0.811 82 L CB 1.045 42.913 42.059 -0.319 0.000 1.184 82 L HN -0.032 nan 8.230 nan 0.000 0.429 83 S N 3.459 119.071 115.700 -0.147 0.000 2.607 83 S HA 0.961 5.423 4.470 -0.013 0.000 0.303 83 S C -0.706 173.670 174.600 -0.374 0.000 1.086 83 S CA -0.411 57.696 58.200 -0.155 0.000 0.995 83 S CB 1.816 65.043 63.200 0.046 0.000 1.084 83 S HN 0.906 nan 8.310 nan 0.000 0.507 84 A N 2.310 124.873 122.820 -0.428 0.000 2.455 84 A HA 0.823 5.136 4.320 -0.013 0.000 0.300 84 A C -0.732 176.536 177.584 -0.527 0.000 1.040 84 A CA -0.846 50.788 52.037 -0.672 0.000 0.697 84 A CB 1.155 19.420 19.000 -1.225 0.000 1.265 84 A HN 0.914 nan 8.150 nan 0.000 0.407 85 M N 0.599 119.949 119.600 -0.416 0.000 2.550 85 M HA 0.835 5.308 4.480 -0.013 0.000 0.292 85 M C -1.134 175.048 176.300 -0.197 0.000 1.221 85 M CA -0.339 54.832 55.300 -0.216 0.000 0.873 85 M CB 2.326 34.847 32.600 -0.131 0.000 1.727 85 M HN 0.579 nan 8.290 nan 0.000 0.459 86 E N 2.461 122.600 120.200 -0.101 0.000 2.373 86 E HA 0.465 4.808 4.350 -0.013 0.000 0.251 86 E C -1.977 174.554 176.600 -0.115 0.000 0.923 86 E CA -0.518 55.798 56.400 -0.140 0.000 0.798 86 E CB 1.644 31.237 29.700 -0.178 0.000 1.303 86 E HN 0.662 nan 8.360 nan 0.000 0.412 87 I N 2.906 123.441 120.570 -0.058 0.000 2.493 87 I HA 0.357 4.519 4.170 -0.013 0.000 0.298 87 I C -0.900 175.246 176.117 0.048 0.000 0.998 87 I CA -0.797 60.513 61.300 0.016 0.000 1.137 87 I CB 1.840 39.880 38.000 0.067 0.000 1.310 87 I HN 0.540 nan 8.210 nan 0.000 0.445 88 D N 8.248 128.690 120.400 0.069 0.000 2.344 88 D HA 0.437 5.069 4.640 -0.013 0.000 0.239 88 D C -2.072 174.278 176.300 0.084 0.000 1.064 88 D CA -2.143 51.911 54.000 0.090 0.000 0.829 88 D CB 2.601 43.460 40.800 0.098 0.000 1.129 88 D HN 0.159 nan 8.370 nan 0.000 0.506 89 P HA -0.072 nan 4.420 nan 0.000 0.215 89 P C 0.887 178.171 177.300 -0.027 0.000 1.157 89 P CA 0.801 63.901 63.100 -0.001 0.000 0.863 89 P CB 0.345 32.011 31.700 -0.056 0.000 0.787 90 N N -0.681 118.021 118.700 0.003 0.000 2.258 90 N HA -0.134 4.598 4.740 -0.013 0.000 0.187 90 N C 1.642 177.157 175.510 0.008 0.000 1.012 90 N CA 1.063 54.115 53.050 0.003 0.000 0.870 90 N CB -0.900 37.602 38.487 0.025 0.000 0.977 90 N HN 0.221 nan 8.380 nan 0.000 0.434 91 L N -0.455 120.782 121.223 0.024 0.000 2.049 91 L HA 0.026 4.358 4.340 -0.013 0.000 0.203 91 L C 2.091 178.970 176.870 0.014 0.000 1.074 91 L CA 0.764 55.620 54.840 0.027 0.000 0.749 91 L CB -0.715 41.372 42.059 0.048 0.000 0.907 91 L HN 0.011 nan 8.230 nan 0.000 0.439 92 S N 0.336 116.043 115.700 0.012 0.000 2.440 92 S HA -0.141 4.322 4.470 -0.013 0.000 0.240 92 S C 1.905 176.488 174.600 -0.027 0.000 1.014 92 S CA 1.225 59.425 58.200 -0.001 0.000 0.980 92 S CB -0.340 62.862 63.200 0.004 0.000 0.775 92 S HN 0.262 nan 8.310 nan 0.000 0.499 93 I N 1.570 122.116 120.570 -0.041 0.000 2.162 93 I HA -0.236 3.926 4.170 -0.013 0.000 0.238 93 I C 2.786 178.888 176.117 -0.025 0.000 1.076 93 I CA 1.378 62.648 61.300 -0.050 0.000 1.353 93 I CB -0.530 37.434 38.000 -0.059 0.000 1.063 93 I HN 0.399 nan 8.210 nan 0.000 0.408 94 Q N 1.102 120.895 119.800 -0.012 0.000 2.291 94 Q HA -0.197 4.136 4.340 -0.013 0.000 0.205 94 Q C 1.673 177.674 176.000 0.001 0.000 0.970 94 Q CA 1.362 57.163 55.803 -0.003 0.000 0.876 94 Q CB -0.347 28.393 28.738 0.004 0.000 0.935 94 Q HN 0.534 nan 8.270 nan 0.000 0.455 95 E N 1.244 121.445 120.200 0.002 0.000 2.047 95 E HA -0.174 4.168 4.350 -0.013 0.000 0.191 95 E C 2.145 178.746 176.600 0.002 0.000 0.987 95 E CA 1.805 58.209 56.400 0.006 0.000 0.799 95 E CB -0.176 29.531 29.700 0.012 0.000 0.752 95 E HN 0.695 nan 8.360 nan 0.000 0.449 96 M N 0.057 119.654 119.600 -0.005 0.000 2.349 96 M HA 0.011 4.483 4.480 -0.013 0.000 0.266 96 M C 2.284 178.580 176.300 -0.007 0.000 1.076 96 M CA 1.698 56.993 55.300 -0.008 0.000 1.126 96 M CB -0.406 32.183 32.600 -0.019 0.000 1.392 96 M HN -0.053 nan 8.290 nan 0.000 0.440 97 T N -0.074 114.476 114.554 -0.008 0.000 2.770 97 T HA -0.101 4.241 4.350 -0.013 0.000 0.258 97 T C 1.756 176.457 174.700 0.001 0.000 1.039 97 T CA 1.288 63.386 62.100 -0.004 0.000 1.143 97 T CB -0.794 68.072 68.868 -0.004 0.000 0.866 97 T HN 0.742 nan 8.240 nan 0.000 0.428 98 E N 1.295 121.496 120.200 0.002 0.000 2.160 98 E HA -0.297 4.046 4.350 -0.013 0.000 0.195 98 E C 2.324 178.927 176.600 0.005 0.000 0.991 98 E CA 1.182 57.584 56.400 0.004 0.000 0.810 98 E CB -0.524 29.179 29.700 0.005 0.000 0.742 98 E HN 0.697 nan 8.360 nan 0.000 0.466 99 Q N 1.049 120.851 119.800 0.004 0.000 2.439 99 Q HA -0.051 4.282 4.340 -0.013 0.000 0.211 99 Q C 0.683 176.686 176.000 0.004 0.000 0.978 99 Q CA 0.622 56.427 55.803 0.005 0.000 0.897 99 Q CB -0.008 28.733 28.738 0.005 0.000 0.956 99 Q HN 0.404 nan 8.270 nan 0.000 0.483 110 S N -0.322 115.392 115.700 0.023 0.000 2.497 110 S HA 0.110 4.572 4.470 -0.013 0.000 0.221 110 S C 1.422 176.046 174.600 0.040 0.000 1.037 110 S CA 0.506 58.721 58.200 0.026 0.000 0.920 110 S CB 0.439 63.649 63.200 0.016 0.000 0.800 110 S HN 0.915 nan 8.310 nan 0.000 0.505 111 G N 2.863 111.687 108.800 0.039 0.000 2.631 111 G HA2 -0.295 3.658 3.960 -0.013 0.000 0.219 111 G HA3 -0.295 3.658 3.960 -0.013 0.000 0.219 111 G C 1.423 176.370 174.900 0.078 0.000 1.214 111 G CA 1.679 46.809 45.100 0.050 0.000 0.785 111 G HN 0.515 nan 8.290 nan 0.000 0.596 112 M N 0.107 119.760 119.600 0.088 0.000 2.088 112 M HA -0.124 4.349 4.480 -0.013 0.000 0.256 112 M C 2.628 178.995 176.300 0.112 0.000 1.071 112 M CA 2.263 57.648 55.300 0.143 0.000 1.097 112 M CB -0.483 32.228 32.600 0.184 0.000 1.315 112 M HN 0.379 nan 8.290 nan 0.000 0.406 113 M N -0.015 119.627 119.600 0.071 0.000 2.260 113 M HA -0.301 4.171 4.480 -0.013 0.000 0.261 113 M C 1.958 178.282 176.300 0.040 0.000 1.066 113 M CA 1.815 57.136 55.300 0.035 0.000 1.082 113 M CB -0.228 32.383 32.600 0.019 0.000 1.388 113 M HN 0.346 nan 8.290 nan 0.000 0.419 114 Q N 0.422 120.267 119.800 0.074 0.000 2.049 114 Q HA -0.178 4.155 4.340 -0.013 0.000 0.198 114 Q C 1.301 177.423 176.000 0.203 0.000 0.971 114 Q CA 2.029 57.899 55.803 0.112 0.000 0.833 114 Q CB -0.051 28.750 28.738 0.105 0.000 0.896 114 Q HN 0.615 nan 8.270 nan 0.000 0.434 115 D N 0.475 121.005 120.400 0.217 0.000 2.311 115 D HA -0.141 4.491 4.640 -0.013 0.000 0.212 115 D C 1.508 177.824 176.300 0.026 0.000 0.972 115 D CA 0.712 54.923 54.000 0.351 0.000 0.887 115 D CB 0.047 41.016 40.800 0.281 0.000 0.915 115 D HN 0.173 nan 8.370 nan 0.000 0.497 116 L N -0.082 121.116 121.223 -0.043 0.000 2.202 116 L HA 0.081 4.413 4.340 -0.013 0.000 0.205 116 L C 2.156 178.890 176.870 -0.227 0.000 1.083 116 L CA 0.478 55.210 54.840 -0.179 0.000 0.790 116 L CB -0.100 41.905 42.059 -0.090 0.000 0.942 116 L HN 0.030 nan 8.230 nan 0.000 0.452 117 A N 0.350 123.126 122.820 -0.073 0.000 2.019 117 A HA -0.248 4.064 4.320 -0.013 0.000 0.219 117 A C 1.902 179.484 177.584 -0.004 0.000 1.164 117 A CA 1.781 53.806 52.037 -0.020 0.000 0.644 117 A CB -0.663 18.368 19.000 0.052 0.000 0.805 117 A HN 0.614 nan 8.150 nan 0.000 0.449 118 F N 0.031 119.981 119.950 -0.000 0.000 2.446 118 F HA 0.053 4.572 4.527 -0.013 0.000 0.292 118 F C 2.107 177.906 175.800 -0.003 0.000 1.096 118 F CA 1.363 59.364 58.000 0.001 0.000 1.438 118 F CB -1.130 37.873 39.000 0.005 0.000 1.107 118 F HN 0.099 nan 8.300 nan 0.000 0.546 119 T N -0.173 113.716 114.554 -1.108 0.000 2.812 119 T HA 0.109 4.451 4.350 -0.013 0.000 0.264 119 T C 0.909 175.432 174.700 -0.294 0.000 1.042 119 T CA 0.691 62.402 62.100 -0.648 0.000 1.140 119 T CB -0.332 68.109 68.868 -0.713 0.000 0.870 119 T HN 0.105 nan 8.240 nan 0.000 0.445 120 I N 4.053 124.460 120.570 -0.271 0.000 2.337 120 I HA 0.342 4.504 4.170 -0.013 0.000 0.285 120 I C -2.675 173.384 176.117 -0.096 0.000 1.041 120 I CA -3.330 57.879 61.300 -0.151 0.000 1.199 120 I CB 1.022 38.938 38.000 -0.141 0.000 1.370 120 I HN 0.042 nan 8.210 nan 0.000 0.470 121 P HA 0.198 nan 4.420 nan 0.000 0.276 121 P C 0.650 177.934 177.300 -0.027 0.000 1.253 121 P CA 0.280 63.366 63.100 -0.023 0.000 0.766 121 P CB 1.037 32.733 31.700 -0.008 0.000 0.845 122 G N 3.623 112.412 108.800 -0.018 0.000 2.165 122 G HA2 -0.254 3.699 3.960 -0.013 0.000 0.226 122 G HA3 -0.254 3.699 3.960 -0.013 0.000 0.226 122 G C 0.463 175.341 174.900 -0.037 0.000 1.035 122 G CA 0.063 45.151 45.100 -0.020 0.000 0.744 122 G HN 0.423 nan 8.290 nan 0.000 0.501 123 I N 0.354 120.897 120.570 -0.045 0.000 2.500 123 I HA 0.104 4.266 4.170 -0.013 0.000 0.252 123 I C 2.192 178.267 176.117 -0.069 0.000 1.142 123 I CA 1.547 62.817 61.300 -0.050 0.000 1.451 123 I CB -0.501 37.466 38.000 -0.055 0.000 1.093 123 I HN 0.223 nan 8.210 nan 0.000 0.430 124 D N 1.238 121.595 120.400 -0.071 0.000 2.117 124 D HA -0.235 4.397 4.640 -0.013 0.000 0.198 124 D C 1.970 178.171 176.300 -0.166 0.000 0.982 124 D CA 1.239 55.184 54.000 -0.091 0.000 0.828 124 D CB -0.691 40.072 40.800 -0.061 0.000 0.967 124 D HN 0.542 nan 8.370 nan 0.000 0.464 125 E N 0.313 120.402 120.200 -0.184 0.000 2.153 125 E HA -0.138 4.205 4.350 -0.013 0.000 0.194 125 E C 1.914 178.196 176.600 -0.530 0.000 0.988 125 E CA 0.970 57.156 56.400 -0.357 0.000 0.811 125 E CB -0.063 29.510 29.700 -0.212 0.000 0.746 125 E HN 0.335 nan 8.360 nan 0.000 0.466 126 A N 0.491 123.178 122.820 -0.221 0.000 1.935 126 A HA -0.003 4.310 4.320 -0.013 0.000 0.214 126 A C 2.078 179.554 177.584 -0.181 0.000 1.178 126 A CA 0.343 52.329 52.037 -0.085 0.000 0.640 126 A CB -0.334 18.711 19.000 0.074 0.000 0.825 126 A HN 0.242 nan 8.150 nan 0.000 0.447 127 L N -0.562 120.565 121.223 -0.160 0.000 2.141 127 L HA -0.173 4.159 4.340 -0.013 0.000 0.209 127 L C 3.050 179.798 176.870 -0.204 0.000 1.094 127 L CA 0.879 55.631 54.840 -0.147 0.000 0.763 127 L CB -0.453 41.549 42.059 -0.096 0.000 0.908 127 L HN 0.450 nan 8.230 nan 0.000 0.437 128 A N 0.267 122.929 122.820 -0.263 0.000 1.841 128 A HA -0.234 4.079 4.320 -0.013 0.000 0.216 128 A C 1.973 179.418 177.584 -0.231 0.000 1.199 128 A CA 1.642 53.527 52.037 -0.253 0.000 0.621 128 A CB -0.957 17.833 19.000 -0.350 0.000 0.835 128 A HN 0.282 nan 8.150 nan 0.000 0.445 129 F N 0.432 120.193 119.950 -0.314 0.000 2.192 129 F HA -0.193 4.326 4.527 -0.014 0.000 0.301 129 F C 2.806 178.051 175.800 -0.924 0.000 1.079 129 F CA 0.489 58.135 58.000 -0.590 0.000 1.303 129 F CB -1.167 37.226 39.000 -1.011 0.000 1.024 129 F HN 0.280 nan 8.300 nan 0.000 0.494 130 A N 0.378 122.714 122.820 -0.806 0.000 1.902 130 A HA -0.241 4.072 4.320 -0.013 0.000 0.217 130 A C 2.224 179.676 177.584 -0.221 0.000 1.181 130 A CA 1.902 53.538 52.037 -0.667 0.000 0.623 130 A CB -0.858 17.959 19.000 -0.304 0.000 0.818 130 A HN 0.560 nan 8.150 nan 0.000 0.443 131 E N -0.652 119.474 120.200 -0.124 0.000 2.076 131 E HA -0.105 4.237 4.350 -0.013 0.000 0.190 131 E C 1.683 178.318 176.600 0.059 0.000 0.979 131 E CA 0.983 57.373 56.400 -0.015 0.000 0.807 131 E CB -0.476 29.217 29.700 -0.012 0.000 0.761 131 E HN 0.377 nan 8.360 nan 0.000 0.454 132 I N 1.329 121.958 120.570 0.099 0.000 2.145 132 I HA -0.280 3.882 4.170 -0.013 0.000 0.244 132 I C 2.454 178.736 176.117 0.274 0.000 1.075 132 I CA 1.100 62.530 61.300 0.218 0.000 1.332 132 I CB -0.514 37.715 38.000 0.381 0.000 1.033 132 I HN 0.224 nan 8.210 nan 0.000 0.410 133 L N 1.047 122.445 121.223 0.291 0.000 2.017 133 L HA -0.239 4.094 4.340 -0.013 0.000 0.208 133 L C 2.606 179.640 176.870 0.273 0.000 1.073 133 L CA 2.146 57.205 54.840 0.366 0.000 0.745 133 L CB -0.840 41.418 42.059 0.332 0.000 0.894 133 L HN 0.389 nan 8.230 nan 0.000 0.432 134 K N -1.168 119.335 120.400 0.172 0.000 2.103 134 K HA -0.245 4.068 4.320 -0.013 0.000 0.207 134 K C 1.892 178.584 176.600 0.153 0.000 1.048 134 K CA 1.906 58.282 56.287 0.148 0.000 0.930 134 K CB -0.530 32.025 32.500 0.092 0.000 0.716 134 K HN 0.507 nan 8.250 nan 0.000 0.444 135 Q N 0.638 120.527 119.800 0.149 0.000 1.993 135 Q HA -0.130 4.202 4.340 -0.013 0.000 0.202 135 Q C 2.267 178.375 176.000 0.180 0.000 0.984 135 Q CA 1.844 57.731 55.803 0.140 0.000 0.837 135 Q CB -0.295 28.517 28.738 0.124 0.000 0.902 135 Q HN 0.278 nan 8.270 nan 0.000 0.423 136 I N 1.233 121.939 120.570 0.227 0.000 2.145 136 I HA -0.351 3.811 4.170 -0.013 0.000 0.244 136 I C 2.237 178.536 176.117 0.304 0.000 1.075 136 I CA 1.508 62.973 61.300 0.275 0.000 1.332 136 I CB -0.296 37.889 38.000 0.308 0.000 1.033 136 I HN 0.099 nan 8.210 nan 0.000 0.410 137 K N 0.249 120.837 120.400 0.313 0.000 2.103 137 K HA -0.168 4.144 4.320 -0.013 0.000 0.207 137 K C 2.323 179.020 176.600 0.162 0.000 1.048 137 K CA 1.888 58.341 56.287 0.276 0.000 0.930 137 K CB -0.637 32.034 32.500 0.284 0.000 0.716 137 K HN 0.545 nan 8.250 nan 0.000 0.444 138 S N 0.668 116.449 115.700 0.134 0.000 2.406 138 S HA -0.068 4.394 4.470 -0.013 0.000 0.228 138 S C 1.959 176.574 174.600 0.026 0.000 1.020 138 S CA 0.698 58.942 58.200 0.073 0.000 0.965 138 S CB -0.237 63.004 63.200 0.067 0.000 0.798 138 S HN 0.215 nan 8.310 nan 0.000 0.488 139 M N 0.921 120.546 119.600 0.042 0.000 2.659 139 M HA 0.184 4.656 4.480 -0.013 0.000 0.243 139 M C -0.148 175.989 176.300 -0.273 0.000 1.111 139 M CA 0.394 55.639 55.300 -0.092 0.000 1.070 139 M CB -0.705 31.910 32.600 0.024 0.000 1.525 139 M HN 0.232 nan 8.290 nan 0.000 0.517 140 E N 0.995 121.138 120.200 -0.096 0.000 2.332 140 E HA -0.202 4.140 4.350 -0.013 0.000 0.162 140 E C -1.010 175.450 176.600 -0.233 0.000 1.637 140 E CA 0.127 56.459 56.400 -0.114 0.000 0.654 140 E CB -1.311 28.321 29.700 -0.113 0.000 1.072 140 E HN 0.310 nan 8.360 nan 0.000 0.336 141 F N 0.336 120.234 119.950 -0.086 0.000 2.379 141 F HA 0.110 4.630 4.527 -0.012 0.000 0.332 141 F C 1.737 177.449 175.800 -0.148 0.000 1.096 141 F CA -0.461 57.471 58.000 -0.114 0.000 1.105 141 F CB 0.883 39.801 39.000 -0.137 0.000 1.189 141 F HN 0.069 nan 8.300 nan 0.000 0.515 142 D N 0.761 121.189 120.400 0.046 0.000 2.144 142 D HA -0.166 4.467 4.640 -0.013 0.000 0.199 142 D C -0.246 176.000 176.300 -0.090 0.000 0.984 142 D CA 1.170 55.148 54.000 -0.038 0.000 0.834 142 D CB 0.260 41.042 40.800 -0.030 0.000 0.955 142 D HN 0.340 nan 8.370 nan 0.000 0.465 143 C N 0.164 119.417 119.300 -0.078 0.000 2.701 143 C HA 0.634 5.087 4.460 -0.013 0.000 0.336 143 C C -1.134 173.730 174.990 -0.210 0.000 1.123 143 C CA -0.864 58.057 59.018 -0.161 0.000 1.326 143 C CB 0.749 28.415 27.740 -0.123 0.000 1.833 143 C HN 0.020 nan 8.230 nan 0.000 0.473 144 V N 7.354 127.099 119.914 -0.282 0.000 2.495 144 V HA 0.757 4.870 4.120 -0.013 0.000 0.298 144 V C -1.073 174.797 176.094 -0.373 0.000 1.031 144 V CA -0.389 61.679 62.300 -0.387 0.000 0.871 144 V CB 1.551 33.112 31.823 -0.436 0.000 0.988 144 V HN 0.763 nan 8.190 nan 0.000 0.432 145 I N 7.569 127.868 120.570 -0.452 0.000 2.312 145 I HA 0.468 4.631 4.170 -0.013 0.000 0.290 145 I C -0.339 175.474 176.117 -0.507 0.000 1.008 145 I CA -0.043 61.033 61.300 -0.374 0.000 1.226 145 I CB 1.012 38.842 38.000 -0.283 0.000 1.371 145 I HN 0.513 nan 8.210 nan 0.000 0.468 146 F N 4.300 123.944 119.950 -0.511 0.000 2.411 146 F HA 0.281 4.800 4.527 -0.013 0.000 0.350 146 F C 0.538 176.135 175.800 -0.339 0.000 1.114 146 F CA -0.561 57.123 58.000 -0.527 0.000 1.135 146 F CB 0.913 39.376 39.000 -0.895 0.000 1.120 146 F HN 0.396 nan 8.300 nan 0.000 0.495 147 D N 2.865 123.209 120.400 -0.093 0.000 2.454 147 D HA 0.205 4.837 4.640 -0.013 0.000 0.225 147 D C -0.089 176.203 176.300 -0.013 0.000 1.081 147 D CA -0.385 53.569 54.000 -0.076 0.000 0.864 147 D CB 0.703 41.439 40.800 -0.107 0.000 1.040 147 D HN 0.537 nan 8.370 nan 0.000 0.517 148 T N 0.769 115.335 114.554 0.020 0.000 2.788 148 T HA 0.568 4.910 4.350 -0.013 0.000 0.287 148 T C 0.749 175.482 174.700 0.056 0.000 1.007 148 T CA -0.893 61.246 62.100 0.065 0.000 1.005 148 T CB 1.263 70.198 68.868 0.111 0.000 1.012 148 T HN 0.398 nan 8.240 nan 0.000 0.530 149 A N 1.900 124.769 122.820 0.083 0.000 2.406 149 A HA 0.493 4.805 4.320 -0.013 0.000 0.243 149 A C -1.433 176.183 177.584 0.053 0.000 1.082 149 A CA -1.427 50.654 52.037 0.073 0.000 0.786 149 A CB -0.366 18.696 19.000 0.102 0.000 1.029 149 A HN 0.741 nan 8.150 nan 0.000 0.495 150 P HA 0.127 nan 4.420 nan 0.000 0.251 150 P C 0.010 177.318 177.300 0.014 0.000 1.223 150 P CA 0.866 63.979 63.100 0.022 0.000 0.796 150 P CB 0.247 31.956 31.700 0.015 0.000 1.068 151 T N -4.885 109.679 114.554 0.016 0.000 2.883 151 T HA 0.656 4.998 4.350 -0.013 0.000 0.301 151 T C 0.379 175.062 174.700 -0.029 0.000 1.158 151 T CA -0.216 61.880 62.100 -0.007 0.000 1.007 151 T CB 1.899 70.765 68.868 -0.004 0.000 1.186 151 T HN 0.211 nan 8.240 nan 0.000 0.499 152 G N 1.131 109.874 108.800 -0.095 0.000 2.512 152 G HA2 -0.165 3.787 3.960 -0.013 0.000 0.254 152 G HA3 -0.165 3.787 3.960 -0.013 0.000 0.254 152 G C -0.597 174.152 174.900 -0.253 0.000 1.199 152 G CA -0.280 44.678 45.100 -0.236 0.000 0.941 152 G HN 1.193 nan 8.290 nan 0.000 0.569 153 H N 2.130 121.230 119.070 0.051 0.000 3.004 153 H HA 0.333 4.883 4.556 -0.010 0.000 0.267 153 H C 1.861 177.223 175.328 0.056 0.000 1.165 153 H CA 0.746 56.820 56.048 0.043 0.000 1.450 153 H CB 0.268 30.071 29.762 0.067 0.000 1.488 153 H HN 0.764 nan 8.280 nan 0.000 0.478 154 T N 0.019 114.633 114.554 0.100 0.000 3.113 154 T HA -0.054 4.288 4.350 -0.013 0.000 0.263 154 T C 1.191 175.952 174.700 0.101 0.000 1.143 154 T CA 0.356 62.513 62.100 0.094 0.000 1.090 154 T CB 0.038 68.950 68.868 0.073 0.000 0.922 154 T HN 0.143 nan 8.240 nan 0.000 0.521 155 L N 0.454 121.723 121.223 0.077 0.000 3.014 155 L HA 0.455 4.788 4.340 -0.013 0.000 0.263 155 L C 1.787 178.717 176.870 0.099 0.000 1.207 155 L CA -0.208 54.647 54.840 0.025 0.000 1.017 155 L CB 0.151 42.138 42.059 -0.120 0.000 1.360 155 L HN 0.069 nan 8.230 nan 0.000 0.560 156 R N -0.818 119.779 120.500 0.162 0.000 2.117 156 R HA -0.208 4.124 4.340 -0.013 0.000 0.243 156 R C 1.921 178.283 176.300 0.103 0.000 1.143 156 R CA 1.710 57.941 56.100 0.218 0.000 0.968 156 R CB -1.002 29.549 30.300 0.419 0.000 0.863 156 R HN 0.188 nan 8.270 nan 0.000 0.444 157 F N 1.182 120.946 119.950 -0.309 0.000 2.102 157 F HA -0.049 4.470 4.527 -0.013 0.000 0.298 157 F C 1.779 177.428 175.800 -0.251 0.000 1.105 157 F CA 1.431 59.088 58.000 -0.572 0.000 1.239 157 F CB -0.080 38.499 39.000 -0.702 0.000 0.991 157 F HN -0.115 nan 8.300 nan 0.000 0.474 158 L N -0.083 120.990 121.223 -0.250 0.000 2.362 158 L HA -0.188 4.144 4.340 -0.013 0.000 0.219 158 L C 1.464 178.173 176.870 -0.269 0.000 1.134 158 L CA 1.084 55.635 54.840 -0.482 0.000 0.807 158 L CB -0.667 41.040 42.059 -0.587 0.000 0.927 158 L HN 0.179 nan 8.230 nan 0.000 0.447 159 N N -0.281 118.319 118.700 -0.166 0.000 2.280 159 N HA -0.092 4.640 4.740 -0.013 0.000 0.192 159 N C 1.565 176.969 175.510 -0.175 0.000 1.109 159 N CA 0.002 52.886 53.050 -0.277 0.000 0.855 159 N CB 0.072 38.456 38.487 -0.172 0.000 0.974 159 N HN 0.328 nan 8.380 nan 0.000 0.482 160 F N 0.464 120.332 119.950 -0.137 0.000 2.216 160 F HA 0.257 4.776 4.527 -0.014 0.000 0.300 160 F C -1.162 174.570 175.800 -0.114 0.000 1.085 160 F CA 0.245 58.188 58.000 -0.095 0.000 1.326 160 F CB -1.642 37.301 39.000 -0.094 0.000 1.027 160 F HN -0.027 nan 8.300 nan 0.000 0.497 161 P HA -0.092 nan 4.420 nan 0.000 0.216 161 P C 1.689 178.816 177.300 -0.289 0.000 1.153 161 P CA 2.360 65.112 63.100 -0.580 0.000 0.848 161 P CB -0.228 31.073 31.700 -0.666 0.000 0.787 162 T N -0.314 114.066 114.554 -0.289 0.000 2.635 162 T HA -0.132 4.210 4.350 -0.013 0.000 0.267 162 T C 1.859 176.469 174.700 -0.150 0.000 1.040 162 T CA 1.572 63.537 62.100 -0.225 0.000 1.156 162 T CB -1.179 67.518 68.868 -0.285 0.000 0.863 162 T HN -0.124 nan 8.240 nan 0.000 0.430 163 V N 1.506 121.353 119.914 -0.112 0.000 2.332 163 V HA -0.139 3.973 4.120 -0.013 0.000 0.248 163 V C 2.502 178.565 176.094 -0.052 0.000 1.055 163 V CA 1.472 63.733 62.300 -0.065 0.000 1.038 163 V CB -0.746 31.064 31.823 -0.021 0.000 0.651 163 V HN 0.433 nan 8.190 nan 0.000 0.450 164 L N -0.241 120.966 121.223 -0.027 0.000 1.994 164 L HA -0.222 4.110 4.340 -0.013 0.000 0.208 164 L C 2.619 179.451 176.870 -0.063 0.000 1.071 164 L CA 2.178 57.005 54.840 -0.023 0.000 0.745 164 L CB -0.680 41.395 42.059 0.026 0.000 0.892 164 L HN 0.401 nan 8.230 nan 0.000 0.431 165 E N 0.522 120.670 120.200 -0.087 0.000 2.160 165 E HA -0.254 4.088 4.350 -0.013 0.000 0.195 165 E C 2.124 178.673 176.600 -0.086 0.000 0.991 165 E CA 1.276 57.621 56.400 -0.092 0.000 0.810 165 E CB 0.162 29.797 29.700 -0.108 0.000 0.742 165 E HN 0.380 nan 8.360 nan 0.000 0.466 166 K N -0.074 120.273 120.400 -0.088 0.000 2.001 166 K HA -0.111 4.201 4.320 -0.013 0.000 0.208 166 K C 2.227 178.773 176.600 -0.091 0.000 1.048 166 K CA 1.062 57.297 56.287 -0.086 0.000 0.932 166 K CB -0.191 32.256 32.500 -0.088 0.000 0.715 166 K HN 0.129 nan 8.250 nan 0.000 0.437 167 A N 1.516 124.280 122.820 -0.092 0.000 1.940 167 A HA -0.150 4.162 4.320 -0.013 0.000 0.219 167 A C 2.065 179.586 177.584 -0.104 0.000 1.176 167 A CA 1.330 53.306 52.037 -0.102 0.000 0.631 167 A CB -0.636 18.311 19.000 -0.089 0.000 0.814 167 A HN 0.190 nan 8.150 nan 0.000 0.446 168 L N -1.089 120.078 121.223 -0.093 0.000 2.291 168 L HA -0.067 4.266 4.340 -0.013 0.000 0.214 168 L C 2.660 179.478 176.870 -0.088 0.000 1.120 168 L CA 0.808 55.589 54.840 -0.098 0.000 0.799 168 L CB -0.583 41.419 42.059 -0.094 0.000 0.925 168 L HN 0.519 nan 8.230 nan 0.000 0.446 169 G N -0.671 108.082 108.800 -0.078 0.000 2.430 169 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.216 169 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.216 169 G C 1.744 176.602 174.900 -0.070 0.000 1.146 169 G CA 0.095 45.159 45.100 -0.060 0.000 0.793 169 G HN 0.028 nan 8.290 nan 0.000 0.537 170 K N 0.182 120.524 120.400 -0.097 0.000 2.228 170 K HA 0.227 4.539 4.320 -0.013 0.000 0.202 170 K C 2.333 178.839 176.600 -0.155 0.000 1.051 170 K CA 0.337 56.552 56.287 -0.121 0.000 0.960 170 K CB -0.202 32.212 32.500 -0.143 0.000 0.743 170 K HN 0.341 nan 8.250 nan 0.000 0.458 171 L N -0.841 120.288 121.223 -0.157 0.000 2.270 171 L HA 0.028 4.361 4.340 -0.013 0.000 0.210 171 L C 2.263 179.064 176.870 -0.115 0.000 1.104 171 L CA 0.736 55.459 54.840 -0.196 0.000 0.804 171 L CB -0.406 41.545 42.059 -0.180 0.000 0.937 171 L HN 0.175 nan 8.230 nan 0.000 0.450 172 G N 0.066 108.838 108.800 -0.048 0.000 2.422 172 G HA2 -0.210 3.743 3.960 -0.013 0.000 0.218 172 G HA3 -0.210 3.743 3.960 -0.013 0.000 0.218 172 G C 1.524 176.489 174.900 0.108 0.000 1.146 172 G CA 0.746 45.896 45.100 0.083 0.000 0.769 172 G HN 0.475 nan 8.290 nan 0.000 0.547 173 G N -0.113 108.697 108.800 0.016 0.000 2.650 173 G HA2 0.199 4.151 3.960 -0.013 0.000 0.214 173 G HA3 0.199 4.151 3.960 -0.013 0.000 0.214 173 G C 0.699 175.594 174.900 -0.008 0.000 1.136 173 G CA -0.335 44.768 45.100 0.005 0.000 0.789 173 G HN 0.365 nan 8.290 nan 0.000 0.536 174 L N 2.138 123.325 121.223 -0.059 0.000 2.380 174 L HA 0.244 4.577 4.340 -0.013 0.000 0.273 174 L C 1.411 178.328 176.870 0.079 0.000 1.138 174 L CA -0.578 54.212 54.840 -0.082 0.000 0.832 174 L CB 1.231 43.015 42.059 -0.457 0.000 1.124 174 L HN 0.253 nan 8.230 nan 0.000 0.454 175 S N 1.978 117.780 115.700 0.169 0.000 2.618 175 S HA 0.057 4.520 4.470 -0.013 0.000 0.254 175 S C 0.801 175.545 174.600 0.240 0.000 1.284 175 S CA -0.180 58.128 58.200 0.180 0.000 0.975 175 S CB 0.810 64.103 63.200 0.155 0.000 1.022 175 S HN 0.658 nan 8.310 nan 0.000 0.571 176 S N 0.308 116.111 115.700 0.171 0.000 2.375 176 S HA 0.088 4.550 4.470 -0.013 0.000 0.231 176 S C 1.393 176.080 174.600 0.145 0.000 1.319 176 S CA 0.979 59.268 58.200 0.149 0.000 0.983 176 S CB -0.710 62.541 63.200 0.085 0.000 0.889 176 S HN 1.329 nan 8.310 nan 0.000 0.489 177 R N -1.601 118.920 120.500 0.035 0.000 4.052 177 R HA -0.240 4.093 4.340 -0.013 0.000 0.436 177 R C 0.767 176.942 176.300 -0.210 0.000 0.976 177 R CA 2.427 58.468 56.100 -0.099 0.000 1.625 177 R CB -2.509 27.689 30.300 -0.170 0.000 2.267 177 R HN 0.475 nan 8.270 nan 0.000 0.525 178 F N 1.363 121.322 119.950 0.014 0.000 2.727 178 F HA 0.381 4.900 4.527 -0.013 0.000 0.302 178 F C 2.553 178.354 175.800 0.001 0.000 1.097 178 F CA 0.336 58.340 58.000 0.007 0.000 1.330 178 F CB 0.549 39.553 39.000 0.007 0.000 1.084 178 F HN 0.311 nan 8.300 nan 0.000 0.578 179 G N 1.795 110.673 108.800 0.130 0.000 2.513 179 G HA2 -0.271 3.682 3.960 -0.013 0.000 0.219 179 G HA3 -0.271 3.682 3.960 -0.013 0.000 0.219 179 G C -0.584 174.348 174.900 0.053 0.000 1.160 179 G CA 0.922 46.068 45.100 0.077 0.000 0.767 179 G HN 0.225 nan 8.290 nan 0.000 0.571 180 P HA -0.182 nan 4.420 nan 0.000 0.215 180 P C 2.212 179.536 177.300 0.040 0.000 1.163 180 P CA 2.107 65.222 63.100 0.025 0.000 0.894 180 P CB -0.242 31.460 31.700 0.003 0.000 0.791 181 M N -2.632 117.013 119.600 0.075 0.000 2.236 181 M HA -0.018 4.455 4.480 -0.013 0.000 0.266 181 M C 1.924 178.253 176.300 0.048 0.000 1.070 181 M CA 1.824 57.169 55.300 0.074 0.000 1.137 181 M CB -0.956 31.720 32.600 0.126 0.000 1.378 181 M HN -0.213 nan 8.290 nan 0.000 0.426 182 I N 1.443 122.045 120.570 0.054 0.000 2.179 182 I HA -0.287 3.876 4.170 -0.013 0.000 0.242 182 I C 2.173 178.285 176.117 -0.008 0.000 1.088 182 I CA 1.458 62.761 61.300 0.004 0.000 1.357 182 I CB -0.938 37.058 38.000 -0.007 0.000 1.051 182 I HN 0.514 nan 8.210 nan 0.000 0.409 183 N N 0.229 118.932 118.700 0.005 0.000 2.309 183 N HA -0.190 4.542 4.740 -0.013 0.000 0.182 183 N C 1.897 177.407 175.510 0.000 0.000 1.018 183 N CA 0.928 53.978 53.050 -0.000 0.000 0.876 183 N CB -0.032 38.459 38.487 0.007 0.000 0.972 183 N HN 0.380 nan 8.380 nan 0.000 0.434 184 Q N 0.838 120.642 119.800 0.006 0.000 2.123 184 Q HA 0.081 4.414 4.340 -0.013 0.000 0.199 184 Q C 1.997 177.995 176.000 -0.002 0.000 0.966 184 Q CA 0.836 56.642 55.803 0.005 0.000 0.845 184 Q CB -0.041 28.704 28.738 0.011 0.000 0.907 184 Q HN 0.401 nan 8.270 nan 0.000 0.439 185 M N -1.110 118.487 119.600 -0.006 0.000 2.132 185 M HA -0.099 4.374 4.480 -0.013 0.000 0.263 185 M C 2.044 178.334 176.300 -0.017 0.000 1.065 185 M CA 1.540 56.830 55.300 -0.015 0.000 1.122 185 M CB -0.572 32.014 32.600 -0.023 0.000 1.365 185 M HN 0.255 nan 8.290 nan 0.000 0.411 186 G N -0.021 108.768 108.800 -0.019 0.000 2.450 186 G HA2 -0.252 3.701 3.960 -0.013 0.000 0.220 186 G HA3 -0.252 3.701 3.960 -0.013 0.000 0.220 186 G C 1.625 176.519 174.900 -0.009 0.000 1.130 186 G CA 1.433 46.521 45.100 -0.019 0.000 0.760 186 G HN 0.576 nan 8.290 nan 0.000 0.557 187 S N 0.778 116.475 115.700 -0.005 0.000 2.395 187 S HA -0.029 4.433 4.470 -0.013 0.000 0.225 187 S C 2.388 176.989 174.600 0.002 0.000 1.027 187 S CA 0.884 59.084 58.200 0.000 0.000 0.965 187 S CB -0.379 62.822 63.200 0.002 0.000 0.812 187 S HN 0.683 nan 8.310 nan 0.000 0.482 188 I N -1.379 119.189 120.570 -0.003 0.000 2.756 188 I HA 0.021 4.183 4.170 -0.013 0.000 0.262 188 I C 2.055 178.169 176.117 -0.005 0.000 1.225 188 I CA 1.102 62.398 61.300 -0.006 0.000 1.472 188 I CB -0.242 37.748 38.000 -0.017 0.000 1.094 188 I HN 0.254 nan 8.210 nan 0.000 0.454 189 M N 0.756 120.356 119.600 -0.000 0.000 2.556 189 M HA 0.410 4.883 4.480 -0.013 0.000 0.259 189 M C 1.081 177.394 176.300 0.021 0.000 1.175 189 M CA 0.998 56.304 55.300 0.011 0.000 1.202 189 M CB 0.276 32.884 32.600 0.013 0.000 1.298 189 M HN 0.446 nan 8.290 nan 0.000 0.492 197 D N 0.446 120.850 120.400 0.008 0.000 4.199 197 D HA -0.204 4.429 4.640 -0.013 0.000 0.291 197 D C -0.206 176.108 176.300 0.022 0.000 2.213 197 D CA 0.964 54.972 54.000 0.014 0.000 1.174 197 D CB -0.463 40.349 40.800 0.020 0.000 1.012 197 D HN 0.673 nan 8.370 nan 0.000 1.213 198 L N -3.151 118.097 121.223 0.042 0.000 1.437 198 L HA -0.287 4.046 4.340 -0.013 0.000 0.353 198 L C 1.101 178.034 176.870 0.105 0.000 1.016 198 L CA 0.396 55.282 54.840 0.078 0.000 1.221 198 L CB -1.248 40.855 42.059 0.074 0.000 0.476 198 L HN 0.624 nan 8.230 nan 0.000 0.219 199 F N 0.321 120.275 119.950 0.008 0.000 2.512 199 F HA 0.176 4.695 4.527 -0.013 0.000 0.296 199 F C 1.866 177.666 175.800 0.001 0.000 1.110 199 F CA 1.449 59.451 58.000 0.005 0.000 1.446 199 F CB 0.104 39.106 39.000 0.003 0.000 1.092 199 F HN 0.501 nan 8.300 nan 0.000 0.554 200 G N 1.204 110.081 108.800 0.128 0.000 2.440 200 G HA2 -0.363 3.589 3.960 -0.013 0.000 0.218 200 G HA3 -0.363 3.589 3.960 -0.013 0.000 0.218 200 G C 1.648 176.518 174.900 -0.051 0.000 1.154 200 G CA 1.103 46.236 45.100 0.054 0.000 0.767 200 G HN 0.529 nan 8.290 nan 0.000 0.552 201 K N -0.386 119.977 120.400 -0.062 0.000 2.280 201 K HA 0.041 4.354 4.320 -0.013 0.000 0.202 201 K C 2.227 178.741 176.600 -0.144 0.000 1.047 201 K CA 1.575 57.816 56.287 -0.077 0.000 0.942 201 K CB -0.256 32.214 32.500 -0.049 0.000 0.739 201 K HN 0.346 nan 8.250 nan 0.000 0.457 202 M N 1.280 120.717 119.600 -0.271 0.000 2.349 202 M HA -0.005 4.467 4.480 -0.013 0.000 0.266 202 M C 1.544 177.633 176.300 -0.351 0.000 1.076 202 M CA 1.546 56.603 55.300 -0.405 0.000 1.126 202 M CB 0.252 32.367 32.600 -0.809 0.000 1.392 202 M HN 0.223 nan 8.290 nan 0.000 0.440 203 E N -0.931 119.106 120.200 -0.272 0.000 2.481 203 E HA 0.083 4.425 4.350 -0.013 0.000 0.198 203 E C 1.494 178.053 176.600 -0.069 0.000 1.027 203 E CA 0.738 57.062 56.400 -0.126 0.000 0.900 203 E CB 0.036 29.729 29.700 -0.013 0.000 0.993 203 E HN 0.603 nan 8.360 nan 0.000 0.482 204 S N -0.830 114.826 115.700 -0.074 0.000 2.486 204 S HA 0.032 4.494 4.470 -0.013 0.000 0.220 204 S C 1.849 176.422 174.600 -0.045 0.000 1.011 204 S CA 0.062 58.236 58.200 -0.043 0.000 0.921 204 S CB -0.192 62.990 63.200 -0.031 0.000 0.785 204 S HN 0.201 nan 8.310 nan 0.000 0.517 205 M N 1.480 121.042 119.600 -0.063 0.000 2.099 205 M HA 0.051 4.524 4.480 -0.013 0.000 0.262 205 M C 2.525 178.791 176.300 -0.057 0.000 1.067 205 M CA 1.239 56.507 55.300 -0.055 0.000 1.124 205 M CB -0.513 32.047 32.600 -0.066 0.000 1.353 205 M HN 0.213 nan 8.290 nan 0.000 0.410 206 R N 0.521 120.979 120.500 -0.070 0.000 2.139 206 R HA -0.151 4.182 4.340 -0.013 0.000 0.243 206 R C 2.245 178.511 176.300 -0.056 0.000 1.145 206 R CA 1.606 57.667 56.100 -0.065 0.000 0.976 206 R CB -0.519 29.745 30.300 -0.060 0.000 0.866 206 R HN 0.438 nan 8.270 nan 0.000 0.449 207 A N 0.758 123.551 122.820 -0.045 0.000 1.975 207 A HA -0.100 4.213 4.320 -0.013 0.000 0.215 207 A C 1.910 179.470 177.584 -0.039 0.000 1.170 207 A CA 0.734 52.749 52.037 -0.036 0.000 0.656 207 A CB -0.386 18.600 19.000 -0.023 0.000 0.821 207 A HN 0.280 nan 8.150 nan 0.000 0.449 208 N N 0.592 119.270 118.700 -0.036 0.000 2.106 208 N HA -0.110 4.622 4.740 -0.013 0.000 0.188 208 N C 1.760 177.235 175.510 -0.060 0.000 1.029 208 N CA 1.597 54.629 53.050 -0.030 0.000 0.848 208 N CB -0.203 38.277 38.487 -0.011 0.000 1.007 208 N HN 0.493 nan 8.380 nan 0.000 0.423 209 I N 0.574 121.101 120.570 -0.073 0.000 2.127 209 I HA -0.277 3.886 4.170 -0.013 0.000 0.241 209 I C 2.600 178.618 176.117 -0.164 0.000 1.075 209 I CA 1.152 62.375 61.300 -0.129 0.000 1.334 209 I CB -0.574 37.354 38.000 -0.120 0.000 1.040 209 I HN 0.173 nan 8.210 nan 0.000 0.405 210 S N 0.172 115.801 115.700 -0.118 0.000 2.402 210 S HA -0.236 4.226 4.470 -0.013 0.000 0.233 210 S C 1.990 176.521 174.600 -0.114 0.000 1.030 210 S CA 1.544 59.679 58.200 -0.109 0.000 1.003 210 S CB -0.245 62.912 63.200 -0.071 0.000 0.813 210 S HN 0.334 nan 8.310 nan 0.000 0.477 211 E N 0.606 120.743 120.200 -0.104 0.000 2.028 211 E HA -0.061 4.281 4.350 -0.013 0.000 0.191 211 E C 2.286 178.788 176.600 -0.164 0.000 0.988 211 E CA 1.228 57.575 56.400 -0.089 0.000 0.799 211 E CB -0.795 28.877 29.700 -0.047 0.000 0.755 211 E HN 0.435 nan 8.360 nan 0.000 0.447 212 V N 2.398 122.152 119.914 -0.267 0.000 2.231 212 V HA -0.306 3.806 4.120 -0.013 0.000 0.248 212 V C 2.193 177.900 176.094 -0.645 0.000 1.054 212 V CA 2.002 63.971 62.300 -0.551 0.000 1.015 212 V CB -0.722 30.712 31.823 -0.648 0.000 0.638 212 V HN 0.210 nan 8.190 nan 0.000 0.444 213 N N 0.191 118.623 118.700 -0.447 0.000 2.060 213 N HA -0.218 4.515 4.740 -0.013 0.000 0.195 213 N C 1.818 177.245 175.510 -0.139 0.000 1.028 213 N CA 1.779 54.666 53.050 -0.271 0.000 0.861 213 N CB -0.372 37.993 38.487 -0.203 0.000 1.029 213 N HN 0.512 nan 8.380 nan 0.000 0.428 214 K N 0.572 120.904 120.400 -0.113 0.000 2.044 214 K HA -0.179 4.134 4.320 -0.013 0.000 0.210 214 K C 2.153 178.765 176.600 0.020 0.000 1.049 214 K CA 1.502 57.768 56.287 -0.034 0.000 0.927 214 K CB -0.149 32.337 32.500 -0.023 0.000 0.713 214 K HN 0.386 nan 8.250 nan 0.000 0.443 215 Q N -0.436 119.364 119.800 0.000 0.000 2.046 215 Q HA -0.124 4.208 4.340 -0.013 0.000 0.200 215 Q C 2.108 178.265 176.000 0.262 0.000 0.975 215 Q CA 1.237 57.127 55.803 0.146 0.000 0.836 215 Q CB -0.134 28.722 28.738 0.196 0.000 0.896 215 Q HN 0.212 nan 8.270 nan 0.000 0.428 216 F N 1.409 121.357 119.950 -0.003 0.000 2.120 216 F HA -0.173 4.347 4.527 -0.011 0.000 0.300 216 F C 1.801 177.610 175.800 0.016 0.000 1.095 216 F CA 1.292 59.277 58.000 -0.024 0.000 1.249 216 F CB -0.343 38.559 39.000 -0.163 0.000 0.995 216 F HN 0.004 nan 8.300 nan 0.000 0.480 217 K N -0.445 120.070 120.400 0.190 0.000 2.444 217 K HA -0.028 4.284 4.320 -0.013 0.000 0.193 217 K C 0.376 177.039 176.600 0.104 0.000 1.024 217 K CA -0.021 56.331 56.287 0.109 0.000 1.077 217 K CB -0.163 32.369 32.500 0.053 0.000 0.833 217 K HN -0.038 nan 8.250 nan 0.000 0.517 218 N N 1.413 120.197 118.700 0.141 0.000 2.589 218 N HA 0.126 4.858 4.740 -0.013 0.000 0.232 218 N C -2.313 173.283 175.510 0.142 0.000 1.015 218 N CA -2.442 50.683 53.050 0.124 0.000 0.931 218 N CB 1.379 39.940 38.487 0.123 0.000 1.150 218 N HN -0.213 nan 8.380 nan 0.000 0.512 219 P HA -0.125 nan 4.420 nan 0.000 0.219 219 P C 0.344 177.715 177.300 0.119 0.000 1.144 219 P CA 1.129 64.299 63.100 0.116 0.000 0.806 219 P CB 0.407 32.149 31.700 0.070 0.000 0.771 220 D N -1.726 118.735 120.400 0.101 0.000 2.277 220 D HA 0.006 4.638 4.640 -0.013 0.000 0.208 220 D C 1.831 178.198 176.300 0.111 0.000 0.962 220 D CA 0.909 54.961 54.000 0.087 0.000 0.865 220 D CB 0.018 40.856 40.800 0.064 0.000 0.939 220 D HN 0.252 nan 8.370 nan 0.000 0.510 221 L N -0.806 120.514 121.223 0.162 0.000 2.445 221 L HA 0.118 4.451 4.340 -0.013 0.000 0.207 221 L C 1.015 178.072 176.870 0.312 0.000 1.053 221 L CA 0.374 55.340 54.840 0.210 0.000 0.841 221 L CB 0.471 42.689 42.059 0.266 0.000 1.074 221 L HN -0.090 nan 8.230 nan 0.000 0.479 222 T N -1.585 113.185 114.554 0.359 0.000 2.928 222 T HA 0.464 4.807 4.350 -0.013 0.000 0.296 222 T C -0.699 174.189 174.700 0.314 0.000 1.000 222 T CA -0.369 61.988 62.100 0.429 0.000 0.989 222 T CB 2.239 71.494 68.868 0.644 0.000 1.005 222 T HN -0.020 nan 8.240 nan 0.000 0.442 223 T N 3.192 117.917 114.554 0.286 0.000 2.907 223 T HA 0.766 5.109 4.350 -0.013 0.000 0.290 223 T C -1.760 173.095 174.700 0.259 0.000 1.066 223 T CA -0.749 61.485 62.100 0.224 0.000 1.012 223 T CB 1.348 70.303 68.868 0.145 0.000 1.184 223 T HN 0.590 nan 8.240 nan 0.000 0.522 224 F N 2.005 121.971 119.950 0.027 0.000 2.551 224 F HA 0.720 5.238 4.527 -0.015 0.000 0.316 224 F C -0.903 174.876 175.800 -0.034 0.000 1.089 224 F CA -0.738 57.281 58.000 0.032 0.000 0.915 224 F CB 1.848 40.837 39.000 -0.018 0.000 1.186 224 F HN 0.382 nan 8.300 nan 0.000 0.456 225 V N 5.907 125.654 119.914 -0.278 0.000 2.407 225 V HA 0.492 4.604 4.120 -0.013 0.000 0.291 225 V C -1.166 174.864 176.094 -0.106 0.000 1.018 225 V CA -0.563 61.667 62.300 -0.116 0.000 0.842 225 V CB 0.697 32.430 31.823 -0.149 0.000 0.996 225 V HN 0.942 nan 8.190 nan 0.000 0.426 226 C N 6.344 125.731 119.300 0.144 0.000 2.452 226 C HA 0.728 5.180 4.460 -0.013 0.000 0.379 226 C C 0.393 175.407 174.990 0.039 0.000 1.275 226 C CA -0.494 58.618 59.018 0.157 0.000 2.056 226 C CB 0.417 28.239 27.740 0.136 0.000 2.506 226 C HN 1.028 nan 8.230 nan 0.000 0.560 227 V N 3.733 123.659 119.914 0.020 0.000 2.680 227 V HA 0.944 5.057 4.120 -0.013 0.000 0.309 227 V C -0.201 175.893 176.094 0.001 0.000 1.052 227 V CA -0.271 62.031 62.300 0.004 0.000 0.908 227 V CB 1.049 32.868 31.823 -0.007 0.000 1.001 227 V HN 1.309 nan 8.190 nan 0.000 0.431 228 C N 5.142 124.442 119.300 -0.000 0.000 3.336 228 C HA 0.838 5.291 4.460 -0.013 0.000 0.339 228 C C -0.498 174.493 174.990 0.002 0.000 1.468 228 C CA -0.562 58.452 59.018 -0.007 0.000 1.287 228 C CB 0.938 28.667 27.740 -0.019 0.000 1.682 228 C HN 1.374 nan 8.230 nan 0.000 0.451 229 I N -1.090 119.478 120.570 -0.004 0.000 2.957 229 I HA 0.648 4.810 4.170 -0.013 0.000 0.310 229 I C 0.069 176.187 176.117 0.001 0.000 1.063 229 I CA -0.224 61.079 61.300 0.005 0.000 1.033 229 I CB 2.054 40.057 38.000 0.004 0.000 1.230 229 I HN 0.671 nan 8.210 nan 0.000 0.447 230 S N 2.223 117.939 115.700 0.027 0.000 4.069 230 S HA 0.253 4.716 4.470 -0.013 0.000 0.192 230 S C -0.236 174.373 174.600 0.015 0.000 1.441 230 S CA -0.246 57.986 58.200 0.054 0.000 0.994 230 S CB -1.100 62.165 63.200 0.109 0.000 1.456 230 S HN 0.668 nan 8.310 nan 0.000 0.458 231 E N 0.215 120.340 120.200 -0.125 0.000 2.410 231 E HA 0.290 4.632 4.350 -0.013 0.000 0.269 231 E C -0.017 176.277 176.600 -0.510 0.000 0.937 231 E CA -0.829 55.411 56.400 -0.266 0.000 0.793 231 E CB 0.688 30.335 29.700 -0.087 0.000 1.314 231 E HN 0.332 nan 8.360 nan 0.000 0.447 232 F N 1.082 120.585 119.950 -0.746 0.000 2.051 232 F HA -0.117 4.404 4.527 -0.010 0.000 0.296 232 F C 1.880 177.552 175.800 -0.214 0.000 1.122 232 F CA 1.478 59.120 58.000 -0.597 0.000 1.201 232 F CB 0.017 38.826 39.000 -0.318 0.000 0.978 232 F HN 0.394 nan 8.300 nan 0.000 0.472 233 L N -0.842 120.411 121.223 0.049 0.000 2.042 233 L HA -0.244 4.088 4.340 -0.013 0.000 0.210 233 L C 2.647 179.508 176.870 -0.014 0.000 1.076 233 L CA 1.780 56.656 54.840 0.059 0.000 0.749 233 L CB -0.593 41.530 42.059 0.106 0.000 0.893 233 L HN 0.268 nan 8.230 nan 0.000 0.432 234 S N -0.597 115.066 115.700 -0.062 0.000 2.402 234 S HA -0.096 4.367 4.470 -0.013 0.000 0.229 234 S C 1.900 176.444 174.600 -0.092 0.000 1.021 234 S CA 0.657 58.819 58.200 -0.062 0.000 0.974 234 S CB -0.058 63.111 63.200 -0.052 0.000 0.800 234 S HN 0.354 nan 8.310 nan 0.000 0.484 235 L N -0.114 121.018 121.223 -0.151 0.000 2.056 235 L HA -0.068 4.264 4.340 -0.013 0.000 0.207 235 L C 2.332 179.128 176.870 -0.124 0.000 1.078 235 L CA 1.738 56.498 54.840 -0.133 0.000 0.749 235 L CB -0.781 41.169 42.059 -0.181 0.000 0.901 235 L HN 0.451 nan 8.230 nan 0.000 0.433 236 Y N 1.381 121.491 120.300 -0.315 0.000 2.089 236 Y HA -0.260 4.287 4.550 -0.006 0.000 0.282 236 Y C 2.616 178.427 175.900 -0.148 0.000 1.139 236 Y CA 1.635 59.574 58.100 -0.269 0.000 1.123 236 Y CB -0.226 38.032 38.460 -0.338 0.000 0.980 236 Y HN 0.111 nan 8.280 nan 0.000 0.493 237 E N -0.599 119.445 120.200 -0.260 0.000 2.204 237 E HA -0.159 4.183 4.350 -0.013 0.000 0.195 237 E C 2.142 178.598 176.600 -0.241 0.000 0.990 237 E CA 1.537 57.754 56.400 -0.305 0.000 0.821 237 E CB -0.361 29.267 29.700 -0.120 0.000 0.750 237 E HN 0.514 nan 8.360 nan 0.000 0.477 238 T N 0.930 115.380 114.554 -0.173 0.000 2.812 238 T HA -0.085 4.258 4.350 -0.013 0.000 0.264 238 T C 1.698 176.307 174.700 -0.152 0.000 1.042 238 T CA 0.860 62.878 62.100 -0.135 0.000 1.140 238 T CB 0.023 68.835 68.868 -0.094 0.000 0.870 238 T HN 0.224 nan 8.240 nan 0.000 0.445 239 E N 0.772 120.884 120.200 -0.146 0.000 2.077 239 E HA -0.073 4.269 4.350 -0.013 0.000 0.193 239 E C 2.517 179.013 176.600 -0.172 0.000 0.989 239 E CA 0.759 57.097 56.400 -0.104 0.000 0.800 239 E CB -0.068 29.588 29.700 -0.073 0.000 0.746 239 E HN 0.319 nan 8.360 nan 0.000 0.452 240 R N 0.164 120.493 120.500 -0.285 0.000 2.152 240 R HA -0.091 4.241 4.340 -0.013 0.000 0.232 240 R C 2.307 178.467 176.300 -0.234 0.000 1.117 240 R CA 1.116 57.048 56.100 -0.281 0.000 0.981 240 R CB -0.142 29.920 30.300 -0.397 0.000 0.870 240 R HN 0.229 nan 8.270 nan 0.000 0.451 241 M N 0.166 119.628 119.600 -0.229 0.000 2.236 241 M HA -0.053 4.419 4.480 -0.013 0.000 0.266 241 M C 1.769 177.905 176.300 -0.274 0.000 1.070 241 M CA 1.465 56.618 55.300 -0.245 0.000 1.137 241 M CB 0.260 32.743 32.600 -0.195 0.000 1.378 241 M HN 0.086 nan 8.290 nan 0.000 0.426 242 I N -0.086 120.362 120.570 -0.204 0.000 2.439 242 I HA -0.254 3.909 4.170 -0.013 0.000 0.251 242 I C 2.130 178.168 176.117 -0.131 0.000 1.139 242 I CA 1.054 62.258 61.300 -0.159 0.000 1.438 242 I CB -0.484 37.453 38.000 -0.106 0.000 1.085 242 I HN 0.436 nan 8.210 nan 0.000 0.427 243 Q N 0.706 120.429 119.800 -0.128 0.000 2.016 243 Q HA -0.269 4.063 4.340 -0.013 0.000 0.200 243 Q C 2.080 177.981 176.000 -0.166 0.000 0.978 243 Q CA 1.752 57.491 55.803 -0.107 0.000 0.833 243 Q CB -0.162 28.521 28.738 -0.092 0.000 0.895 243 Q HN 0.355 nan 8.270 nan 0.000 0.427 244 E N 0.812 120.863 120.200 -0.248 0.000 2.171 244 E HA -0.198 4.144 4.350 -0.013 0.000 0.197 244 E C 1.705 177.989 176.600 -0.526 0.000 0.997 244 E CA 0.920 57.083 56.400 -0.395 0.000 0.810 244 E CB -0.110 29.311 29.700 -0.466 0.000 0.738 244 E HN 0.274 nan 8.360 nan 0.000 0.467 245 L N -0.021 120.948 121.223 -0.423 0.000 2.007 245 L HA -0.150 4.182 4.340 -0.013 0.000 0.205 245 L C 2.812 179.573 176.870 -0.182 0.000 1.073 245 L CA 1.758 56.367 54.840 -0.387 0.000 0.744 245 L CB -0.951 40.856 42.059 -0.420 0.000 0.898 245 L HN 0.377 nan 8.230 nan 0.000 0.435 246 T N -3.621 110.865 114.554 -0.113 0.000 2.778 246 T HA -0.257 4.085 4.350 -0.013 0.000 0.269 246 T C 2.035 176.726 174.700 -0.015 0.000 1.050 246 T CA 1.715 63.792 62.100 -0.038 0.000 1.137 246 T CB -0.514 68.350 68.868 -0.007 0.000 0.860 246 T HN 0.306 nan 8.240 nan 0.000 0.468 247 S N 0.011 115.693 115.700 -0.030 0.000 2.368 247 S HA -0.092 4.370 4.470 -0.013 0.000 0.224 247 S C 1.672 176.370 174.600 0.163 0.000 1.029 247 S CA 0.616 58.839 58.200 0.039 0.000 0.988 247 S CB -0.674 62.534 63.200 0.013 0.000 0.838 247 S HN 0.611 nan 8.310 nan 0.000 0.462 248 Y N 1.688 121.919 120.300 -0.114 0.000 2.578 248 Y HA 0.245 4.789 4.550 -0.011 0.000 0.297 248 Y C 1.101 176.937 175.900 -0.107 0.000 1.176 248 Y CA 0.181 58.204 58.100 -0.128 0.000 1.315 248 Y CB -0.826 37.523 38.460 -0.185 0.000 1.031 248 Y HN 0.449 nan 8.280 nan 0.000 0.524 249 E N -0.900 119.339 120.200 0.065 0.000 3.070 249 E HA -0.210 4.132 4.350 -0.013 0.000 0.285 249 E C -0.571 176.040 176.600 0.018 0.000 0.972 249 E CA 0.160 56.575 56.400 0.025 0.000 0.915 249 E CB -1.711 27.998 29.700 0.015 0.000 1.466 249 E HN 0.147 nan 8.360 nan 0.000 0.432 250 I N 1.676 122.242 120.570 -0.007 0.000 2.365 250 I HA 0.152 4.315 4.170 -0.013 0.000 0.291 250 I C 0.807 176.922 176.117 -0.003 0.000 1.004 250 I CA -0.419 60.868 61.300 -0.023 0.000 1.311 250 I CB 0.797 38.725 38.000 -0.120 0.000 1.401 250 I HN 0.012 nan 8.210 nan 0.000 0.491 251 D N 4.115 124.549 120.400 0.057 0.000 2.399 251 D HA 0.230 4.862 4.640 -0.013 0.000 0.241 251 D C -0.338 176.018 176.300 0.093 0.000 1.133 251 D CA 0.456 54.503 54.000 0.079 0.000 0.890 251 D CB 0.851 41.727 40.800 0.126 0.000 1.201 251 D HN 0.620 nan 8.370 nan 0.000 0.432 252 T N 2.221 116.806 114.554 0.051 0.000 3.105 252 T HA 0.308 4.651 4.350 -0.013 0.000 0.321 252 T C -0.838 173.699 174.700 -0.272 0.000 1.135 252 T CA -0.641 61.462 62.100 0.005 0.000 1.053 252 T CB 0.575 69.502 68.868 0.097 0.000 1.133 252 T HN 0.654 nan 8.240 nan 0.000 0.463 253 H N 2.741 121.605 119.070 -0.343 0.000 3.234 253 H HA 0.379 4.927 4.556 -0.012 0.000 0.253 253 H C -0.918 174.340 175.328 -0.116 0.000 1.171 253 H CA -0.733 54.968 56.048 -0.579 0.000 0.990 253 H CB -0.109 29.481 29.762 -0.288 0.000 2.344 253 H HN 0.445 nan 8.280 nan 0.000 0.713 254 N N 1.445 120.095 118.700 -0.082 0.000 2.235 254 N HA 0.451 5.183 4.740 -0.013 0.000 0.293 254 N C -1.299 174.334 175.510 0.204 0.000 1.083 254 N CA -0.576 52.532 53.050 0.098 0.000 0.801 254 N CB 3.529 41.966 38.487 -0.083 0.000 1.559 254 N HN 0.325 nan 8.380 nan 0.000 0.472 255 I N 0.748 121.427 120.570 0.182 0.000 2.611 255 I HA 0.248 4.410 4.170 -0.013 0.000 0.287 255 I C -1.396 174.757 176.117 0.060 0.000 1.184 255 I CA -0.736 60.616 61.300 0.086 0.000 1.054 255 I CB 1.484 39.472 38.000 -0.019 0.000 1.257 255 I HN 0.275 nan 8.210 nan 0.000 0.435 256 V N 8.244 128.178 119.914 0.034 0.000 2.427 256 V HA 0.706 4.819 4.120 -0.013 0.000 0.286 256 V C -0.842 175.268 176.094 0.027 0.000 1.034 256 V CA -0.128 62.191 62.300 0.031 0.000 0.893 256 V CB 1.674 33.509 31.823 0.020 0.000 0.982 256 V HN 0.592 nan 8.190 nan 0.000 0.452 257 V N 5.310 125.243 119.914 0.031 0.000 2.357 257 V HA 0.688 4.800 4.120 -0.013 0.000 0.284 257 V C -0.213 175.898 176.094 0.028 0.000 1.018 257 V CA -0.557 61.762 62.300 0.030 0.000 0.841 257 V CB 1.014 32.861 31.823 0.041 0.000 0.991 257 V HN 0.937 nan 8.190 nan 0.000 0.437 258 N N 3.623 122.341 118.700 0.031 0.000 2.604 258 N HA 0.274 5.006 4.740 -0.013 0.000 0.297 258 N C 0.560 176.088 175.510 0.030 0.000 1.266 258 N CA 0.183 53.257 53.050 0.041 0.000 0.961 258 N CB 0.708 39.230 38.487 0.059 0.000 1.166 258 N HN 1.002 nan 8.380 nan 0.000 0.601 259 Q N -0.840 118.981 119.800 0.034 0.000 2.337 259 Q HA -0.237 4.095 4.340 -0.013 0.000 0.285 259 Q C -0.880 175.131 176.000 0.018 0.000 1.144 259 Q CA 0.814 56.631 55.803 0.022 0.000 0.931 259 Q CB -2.096 26.652 28.738 0.017 0.000 1.301 259 Q HN 0.370 nan 8.270 nan 0.000 0.526 260 L N -0.930 120.301 121.223 0.014 0.000 2.334 260 L HA 0.619 4.952 4.340 -0.013 0.000 0.277 260 L C 0.043 176.921 176.870 0.013 0.000 1.075 260 L CA -1.164 53.691 54.840 0.024 0.000 0.804 260 L CB 1.037 43.118 42.059 0.037 0.000 1.174 260 L HN 0.214 nan 8.230 nan 0.000 0.438 261 L N 2.353 123.593 121.223 0.029 0.000 2.265 261 L HA 0.648 4.980 4.340 -0.013 0.000 0.289 261 L C -1.038 175.863 176.870 0.052 0.000 1.033 261 L CA -0.699 54.160 54.840 0.032 0.000 0.814 261 L CB 1.328 43.407 42.059 0.033 0.000 1.203 261 L HN 0.724 nan 8.230 nan 0.000 0.423 262 L N 0.907 122.175 121.223 0.074 0.000 2.637 262 L HA 0.519 4.852 4.340 -0.013 0.000 0.241 262 L C -0.426 176.513 176.870 0.116 0.000 1.398 262 L CA -0.168 54.730 54.840 0.096 0.000 0.895 262 L CB 0.396 42.524 42.059 0.115 0.000 1.183 262 L HN 0.507 nan 8.230 nan 0.000 0.497 263 D N 1.737 122.187 120.400 0.085 0.000 2.454 263 D HA 0.388 5.021 4.640 -0.013 0.000 0.225 263 D C -1.741 174.587 176.300 0.047 0.000 1.081 263 D CA -1.835 52.207 54.000 0.069 0.000 0.864 263 D CB 2.388 43.226 40.800 0.064 0.000 1.040 263 D HN 0.062 nan 8.370 nan 0.000 0.517 264 P HA -0.107 nan 4.420 nan 0.000 0.216 264 P C -0.104 177.210 177.300 0.024 0.000 1.154 264 P CA 1.094 64.212 63.100 0.029 0.000 0.865 264 P CB 0.077 31.790 31.700 0.022 0.000 0.789 265 N N -0.804 117.910 118.700 0.022 0.000 2.816 265 N HA 0.170 4.903 4.740 -0.013 0.000 0.236 265 N C -0.631 174.891 175.510 0.021 0.000 1.076 265 N CA -0.183 52.878 53.050 0.018 0.000 0.902 265 N CB 0.838 39.333 38.487 0.014 0.000 1.149 265 N HN -0.106 nan 8.380 nan 0.000 0.506 266 T N -0.055 114.513 114.554 0.022 0.000 2.895 266 T HA 0.268 4.610 4.350 -0.013 0.000 0.283 266 T C 1.346 176.058 174.700 0.019 0.000 1.014 266 T CA -0.297 61.817 62.100 0.023 0.000 1.037 266 T CB 1.507 70.392 68.868 0.028 0.000 1.006 266 T HN 0.530 nan 8.240 nan 0.000 0.468 267 T N 0.215 114.779 114.554 0.018 0.000 3.015 267 T HA 0.122 4.464 4.350 -0.013 0.000 0.250 267 T C 1.315 176.023 174.700 0.014 0.000 1.057 267 T CA -0.071 62.038 62.100 0.014 0.000 1.066 267 T CB -0.625 68.251 68.868 0.013 0.000 0.959 267 T HN 0.635 nan 8.240 nan 0.000 0.488 268 C N 4.355 123.665 119.300 0.016 0.000 2.638 268 C HA 0.312 4.764 4.460 -0.013 0.000 0.410 268 C C -0.834 174.165 174.990 0.015 0.000 1.404 268 C CA -1.484 57.543 59.018 0.015 0.000 1.651 268 C CB 0.483 28.233 27.740 0.017 0.000 2.495 268 C HN 0.343 nan 8.230 nan 0.000 0.606 269 P HA -0.139 nan 4.420 nan 0.000 0.217 269 P C 1.379 178.687 177.300 0.013 0.000 1.150 269 P CA 1.494 64.601 63.100 0.012 0.000 0.832 269 P CB 0.009 31.715 31.700 0.009 0.000 0.787 270 Q N -0.866 118.942 119.800 0.014 0.000 1.994 270 Q HA -0.109 4.223 4.340 -0.013 0.000 0.198 270 Q C 2.412 178.424 176.000 0.020 0.000 0.976 270 Q CA 1.349 57.162 55.803 0.016 0.000 0.828 270 Q CB -1.698 27.049 28.738 0.015 0.000 0.894 270 Q HN 0.250 nan 8.270 nan 0.000 0.432 271 C N 1.024 120.336 119.300 0.021 0.000 2.403 271 C HA -0.110 4.343 4.460 -0.013 0.000 0.282 271 C C 2.839 177.845 174.990 0.026 0.000 1.297 271 C CA 0.712 59.745 59.018 0.025 0.000 1.785 271 C CB -0.997 26.757 27.740 0.025 0.000 1.963 271 C HN 0.461 nan 8.230 nan 0.000 0.507 272 M N 0.304 119.918 119.600 0.022 0.000 2.132 272 M HA -0.101 4.372 4.480 -0.013 0.000 0.263 272 M C 2.600 178.913 176.300 0.022 0.000 1.065 272 M CA 1.848 57.161 55.300 0.021 0.000 1.122 272 M CB -0.586 32.023 32.600 0.016 0.000 1.365 272 M HN 0.451 nan 8.290 nan 0.000 0.411 273 A N 0.556 123.389 122.820 0.021 0.000 1.865 273 A HA -0.172 4.140 4.320 -0.013 0.000 0.217 273 A C 2.202 179.806 177.584 0.033 0.000 1.191 273 A CA 1.435 53.485 52.037 0.023 0.000 0.623 273 A CB -0.682 18.330 19.000 0.020 0.000 0.826 273 A HN 0.339 nan 8.150 nan 0.000 0.444 274 R N -0.772 119.750 120.500 0.037 0.000 2.122 274 R HA -0.218 4.114 4.340 -0.013 0.000 0.236 274 R C 2.457 178.790 176.300 0.055 0.000 1.129 274 R CA 2.073 58.202 56.100 0.048 0.000 0.925 274 R CB -0.683 29.642 30.300 0.041 0.000 0.850 274 R HN 0.653 nan 8.270 nan 0.000 0.431 275 R N 0.890 121.417 120.500 0.045 0.000 2.117 275 R HA -0.201 4.131 4.340 -0.013 0.000 0.243 275 R C 2.115 178.440 176.300 0.043 0.000 1.143 275 R CA 1.960 58.087 56.100 0.046 0.000 0.968 275 R CB -0.065 30.258 30.300 0.039 0.000 0.863 275 R HN -0.027 nan 8.270 nan 0.000 0.444 276 K N -0.161 120.259 120.400 0.033 0.000 1.985 276 K HA -0.089 4.223 4.320 -0.013 0.000 0.210 276 K C 2.065 178.676 176.600 0.018 0.000 1.047 276 K CA 1.735 58.032 56.287 0.018 0.000 0.932 276 K CB -0.155 32.350 32.500 0.010 0.000 0.716 276 K HN 0.056 nan 8.250 nan 0.000 0.439 277 M N 1.064 120.690 119.600 0.044 0.000 2.073 277 M HA -0.227 4.245 4.480 -0.013 0.000 0.258 277 M C 2.089 178.481 176.300 0.152 0.000 1.070 277 M CA 1.748 57.098 55.300 0.084 0.000 1.103 277 M CB -1.102 31.592 32.600 0.156 0.000 1.321 277 M HN 0.245 nan 8.290 nan 0.000 0.405 278 Q N -0.762 119.132 119.800 0.157 0.000 2.045 278 Q HA -0.278 4.054 4.340 -0.013 0.000 0.206 278 Q C 2.106 178.186 176.000 0.133 0.000 0.991 278 Q CA 1.905 57.812 55.803 0.174 0.000 0.851 278 Q CB -0.336 28.469 28.738 0.111 0.000 0.911 278 Q HN 0.464 nan 8.270 nan 0.000 0.418 279 Q N 0.796 120.638 119.800 0.070 0.000 2.291 279 Q HA -0.167 4.166 4.340 -0.013 0.000 0.206 279 Q C 1.661 177.668 176.000 0.011 0.000 0.976 279 Q CA 1.546 57.375 55.803 0.043 0.000 0.875 279 Q CB 0.052 28.806 28.738 0.028 0.000 0.927 279 Q HN 0.357 nan 8.270 nan 0.000 0.450 280 K N -2.114 118.259 120.400 -0.045 0.000 2.243 280 K HA -0.081 4.231 4.320 -0.013 0.000 0.201 280 K C 1.100 177.600 176.600 -0.167 0.000 1.051 280 K CA 0.888 57.089 56.287 -0.144 0.000 0.970 280 K CB -0.168 32.178 32.500 -0.257 0.000 0.755 280 K HN 0.108 nan 8.250 nan 0.000 0.465 281 Y N 0.869 121.196 120.300 0.044 0.000 2.314 281 Y HA 0.027 4.571 4.550 -0.010 0.000 0.294 281 Y C 2.014 177.933 175.900 0.033 0.000 1.119 281 Y CA 0.283 58.410 58.100 0.046 0.000 1.179 281 Y CB -0.222 38.277 38.460 0.064 0.000 1.025 281 Y HN 0.027 nan 8.280 nan 0.000 0.541 282 L N 0.189 121.515 121.223 0.172 0.000 2.191 282 L HA -0.118 4.214 4.340 -0.013 0.000 0.212 282 L C 2.208 179.122 176.870 0.073 0.000 1.103 282 L CA 1.793 56.699 54.840 0.111 0.000 0.769 282 L CB -0.832 41.281 42.059 0.090 0.000 0.908 282 L HN 0.135 nan 8.230 nan 0.000 0.438 283 A N -1.321 121.528 122.820 0.047 0.000 1.929 283 A HA -0.190 4.122 4.320 -0.013 0.000 0.216 283 A C 2.177 179.767 177.584 0.010 0.000 1.176 283 A CA 1.438 53.486 52.037 0.018 0.000 0.628 283 A CB -0.416 18.580 19.000 -0.007 0.000 0.816 283 A HN 0.608 nan 8.150 nan 0.000 0.444 284 Q N -0.343 119.470 119.800 0.022 0.000 2.050 284 Q HA -0.115 4.217 4.340 -0.013 0.000 0.202 284 Q C 2.069 178.049 176.000 -0.033 0.000 0.980 284 Q CA 1.546 57.351 55.803 0.004 0.000 0.840 284 Q CB -0.340 28.435 28.738 0.061 0.000 0.898 284 Q HN 0.720 nan 8.270 nan 0.000 0.424 285 I N 1.004 121.591 120.570 0.028 0.000 2.127 285 I HA -0.277 3.885 4.170 -0.013 0.000 0.241 285 I C 2.234 178.370 176.117 0.031 0.000 1.075 285 I CA 1.097 62.427 61.300 0.050 0.000 1.334 285 I CB -0.452 37.630 38.000 0.136 0.000 1.040 285 I HN 0.223 nan 8.210 nan 0.000 0.405 286 E N 0.445 120.673 120.200 0.047 0.000 2.171 286 E HA -0.269 4.074 4.350 -0.013 0.000 0.197 286 E C 1.991 178.596 176.600 0.009 0.000 0.997 286 E CA 1.215 57.644 56.400 0.048 0.000 0.810 286 E CB -0.212 29.514 29.700 0.042 0.000 0.738 286 E HN 0.487 nan 8.360 nan 0.000 0.467 287 E N 0.288 120.462 120.200 -0.043 0.000 2.075 287 E HA -0.070 4.272 4.350 -0.013 0.000 0.190 287 E C 2.149 178.661 176.600 -0.146 0.000 0.969 287 E CA 0.155 56.514 56.400 -0.068 0.000 0.815 287 E CB 0.031 29.693 29.700 -0.062 0.000 0.776 287 E HN 0.121 nan 8.360 nan 0.000 0.457 288 L N 0.339 121.375 121.223 -0.312 0.000 2.191 288 L HA -0.157 4.175 4.340 -0.013 0.000 0.212 288 L C 0.522 176.995 176.870 -0.662 0.000 1.103 288 L CA 1.227 55.705 54.840 -0.603 0.000 0.769 288 L CB -0.282 41.160 42.059 -1.029 0.000 0.908 288 L HN 0.134 nan 8.230 nan 0.000 0.438 289 Y N -1.149 119.117 120.300 -0.056 0.000 2.638 289 Y HA 0.258 4.799 4.550 -0.016 0.000 0.367 289 Y C 1.297 177.261 175.900 0.107 0.000 1.001 289 Y CA -1.096 56.990 58.100 -0.023 0.000 1.133 289 Y CB -0.389 37.889 38.460 -0.304 0.000 1.199 289 Y HN 0.055 nan 8.280 nan 0.000 0.642 290 E N 0.420 120.735 120.200 0.192 0.000 2.204 290 E HA -0.137 4.206 4.350 -0.013 0.000 0.194 290 E C 0.538 177.236 176.600 0.164 0.000 0.989 290 E CA 1.268 57.749 56.400 0.134 0.000 0.824 290 E CB 0.190 29.934 29.700 0.074 0.000 0.756 290 E HN 0.707 nan 8.360 nan 0.000 0.477 291 D N -0.506 120.056 120.400 0.271 0.000 2.325 291 D HA 0.001 4.634 4.640 -0.013 0.000 0.225 291 D C -0.010 176.403 176.300 0.188 0.000 1.096 291 D CA -0.090 54.030 54.000 0.199 0.000 0.844 291 D CB -0.548 40.354 40.800 0.170 0.000 0.925 291 D HN 0.015 nan 8.370 nan 0.000 0.513 292 F N 0.109 120.117 119.950 0.096 0.000 2.520 292 F HA 0.301 4.823 4.527 -0.009 0.000 0.322 292 F C 0.245 176.087 175.800 0.069 0.000 1.103 292 F CA -1.394 56.677 58.000 0.119 0.000 0.926 292 F CB 1.344 40.393 39.000 0.082 0.000 1.154 292 F HN -0.242 nan 8.300 nan 0.000 0.453 293 H N 1.871 121.082 119.070 0.234 0.000 3.086 293 H HA 0.268 4.816 4.556 -0.013 0.000 0.265 293 H C -0.276 175.151 175.328 0.164 0.000 1.092 293 H CA -0.004 56.143 56.048 0.166 0.000 1.487 293 H CB 0.785 30.619 29.762 0.120 0.000 1.514 293 H HN 0.300 nan 8.280 nan 0.000 0.497 294 V N 6.055 126.103 119.914 0.222 0.000 2.333 294 V HA 0.323 4.436 4.120 -0.013 0.000 0.274 294 V C -0.468 175.703 176.094 0.129 0.000 1.028 294 V CA -0.676 61.724 62.300 0.167 0.000 0.851 294 V CB 0.765 32.677 31.823 0.148 0.000 1.000 294 V HN 0.534 nan 8.190 nan 0.000 0.456 295 V N 7.636 127.614 119.914 0.106 0.000 2.394 295 V HA 0.654 4.766 4.120 -0.013 0.000 0.282 295 V C -0.196 175.927 176.094 0.049 0.000 1.031 295 V CA -0.497 61.848 62.300 0.074 0.000 0.881 295 V CB 1.486 33.342 31.823 0.054 0.000 0.982 295 V HN 0.988 nan 8.190 nan 0.000 0.451 296 K N 5.950 126.377 120.400 0.045 0.000 2.235 296 K HA 0.721 5.033 4.320 -0.013 0.000 0.266 296 K C -0.880 175.716 176.600 -0.006 0.000 0.980 296 K CA -0.511 55.795 56.287 0.032 0.000 0.849 296 K CB 2.118 34.651 32.500 0.054 0.000 1.098 296 K HN 0.693 nan 8.250 nan 0.000 0.445 297 V N 2.482 122.366 119.914 -0.050 0.000 2.789 297 V HA 0.632 4.745 4.120 -0.013 0.000 0.311 297 V C -2.849 173.147 176.094 -0.163 0.000 1.073 297 V CA -2.552 59.653 62.300 -0.157 0.000 0.921 297 V CB 2.069 33.775 31.823 -0.195 0.000 1.009 297 V HN 0.534 nan 8.190 nan 0.000 0.426 298 P HA 0.272 nan 4.420 nan 0.000 0.276 298 P C -1.375 175.865 177.300 -0.100 0.000 1.261 298 P CA -0.336 62.606 63.100 -0.263 0.000 0.800 298 P CB 0.366 31.722 31.700 -0.572 0.000 1.066 299 Q N 0.880 120.649 119.800 -0.051 0.000 2.307 299 Q HA 0.316 4.649 4.340 -0.013 0.000 0.259 299 Q C -0.722 175.281 176.000 0.004 0.000 0.998 299 Q CA -0.668 55.134 55.803 -0.001 0.000 0.923 299 Q CB 0.210 28.951 28.738 0.005 0.000 1.196 299 Q HN 0.273 nan 8.270 nan 0.000 0.416 300 V N 3.241 123.178 119.914 0.038 0.000 2.498 300 V HA 0.280 4.392 4.120 -0.013 0.000 0.279 300 V C -1.956 174.149 176.094 0.018 0.000 1.048 300 V CA -1.439 60.886 62.300 0.042 0.000 0.967 300 V CB 0.733 32.606 31.823 0.083 0.000 0.988 300 V HN 0.813 nan 8.190 nan 0.000 0.473 301 P HA 0.078 nan 4.420 nan 0.000 0.216 301 P C 0.589 177.892 177.300 0.004 0.000 1.153 301 P CA 1.497 64.604 63.100 0.012 0.000 0.848 301 P CB 0.147 31.858 31.700 0.019 0.000 0.787 302 A N 0.065 122.887 122.820 0.003 0.000 2.304 302 A HA 0.237 4.550 4.320 -0.013 0.000 0.301 302 A C 0.122 177.688 177.584 -0.030 0.000 1.132 302 A CA -0.530 51.502 52.037 -0.009 0.000 0.819 302 A CB 0.014 19.013 19.000 -0.002 0.000 1.094 302 A HN 0.090 nan 8.150 nan 0.000 0.492 303 E N 1.292 121.468 120.200 -0.041 0.000 2.384 303 E HA 0.273 4.615 4.350 -0.013 0.000 0.266 303 E C -0.837 175.706 176.600 -0.095 0.000 1.012 303 E CA -0.293 56.065 56.400 -0.071 0.000 0.901 303 E CB 0.541 30.205 29.700 -0.060 0.000 0.967 303 E HN 0.368 nan 8.360 nan 0.000 0.435 304 V N 6.375 126.192 119.914 -0.163 0.000 2.415 304 V HA 0.215 4.328 4.120 -0.013 0.000 0.267 304 V C 0.414 176.400 176.094 -0.180 0.000 1.042 304 V CA 0.407 62.583 62.300 -0.207 0.000 1.000 304 V CB 0.147 31.721 31.823 -0.415 0.000 1.015 304 V HN 0.625 nan 8.190 nan 0.000 0.478 305 R N 3.325 123.754 120.500 -0.118 0.000 2.626 305 R HA 0.635 4.967 4.340 -0.013 0.000 0.274 305 R C -0.276 175.996 176.300 -0.046 0.000 1.031 305 R CA 0.148 56.193 56.100 -0.092 0.000 0.898 305 R CB 2.194 32.459 30.300 -0.059 0.000 1.222 305 R HN 1.021 nan 8.270 nan 0.000 0.455 306 G N 0.805 109.592 108.800 -0.022 0.000 2.712 306 G HA2 -0.241 3.712 3.960 -0.013 0.000 0.686 306 G HA3 -0.241 3.712 3.960 -0.013 0.000 0.686 306 G C 0.402 175.357 174.900 0.092 0.000 1.181 306 G CA -0.172 44.957 45.100 0.049 0.000 0.762 306 G HN 0.713 nan 8.290 nan 0.000 0.641 307 T N -2.138 112.535 114.554 0.198 0.000 3.163 307 T HA 0.143 4.486 4.350 -0.013 0.000 0.260 307 T C 1.329 176.142 174.700 0.189 0.000 1.156 307 T CA 1.957 64.244 62.100 0.313 0.000 1.072 307 T CB 0.138 69.230 68.868 0.372 0.000 0.937 307 T HN 0.476 nan 8.240 nan 0.000 0.528 308 E N 0.437 120.701 120.200 0.107 0.000 2.290 308 E HA 0.364 4.707 4.350 -0.013 0.000 0.199 308 E C 2.437 179.084 176.600 0.079 0.000 0.912 308 E CA 0.853 57.298 56.400 0.076 0.000 0.924 308 E CB -0.179 29.547 29.700 0.043 0.000 0.901 308 E HN 0.581 nan 8.360 nan 0.000 0.487 309 A N 1.306 124.162 122.820 0.060 0.000 1.930 309 A HA -0.086 4.226 4.320 -0.013 0.000 0.217 309 A C 2.289 179.918 177.584 0.075 0.000 1.175 309 A CA 0.899 52.968 52.037 0.053 0.000 0.627 309 A CB -0.563 18.443 19.000 0.010 0.000 0.815 309 A HN 0.146 nan 8.150 nan 0.000 0.443 310 L N -0.906 120.348 121.223 0.053 0.000 2.027 310 L HA -0.169 4.164 4.340 -0.013 0.000 0.206 310 L C 2.610 179.581 176.870 0.169 0.000 1.074 310 L CA 1.574 56.447 54.840 0.056 0.000 0.745 310 L CB -0.418 41.617 42.059 -0.040 0.000 0.898 310 L HN 0.342 nan 8.230 nan 0.000 0.433 311 K N -0.366 120.153 120.400 0.198 0.000 2.044 311 K HA -0.180 4.133 4.320 -0.013 0.000 0.210 311 K C 2.258 178.951 176.600 0.155 0.000 1.049 311 K CA 1.884 58.293 56.287 0.204 0.000 0.927 311 K CB -0.159 32.451 32.500 0.184 0.000 0.713 311 K HN 0.145 nan 8.250 nan 0.000 0.443 312 S N 0.320 116.103 115.700 0.138 0.000 2.402 312 S HA -0.122 4.341 4.470 -0.013 0.000 0.229 312 S C 1.543 176.224 174.600 0.135 0.000 1.021 312 S CA 0.954 59.224 58.200 0.117 0.000 0.974 312 S CB -0.238 63.024 63.200 0.102 0.000 0.800 312 S HN 0.294 nan 8.310 nan 0.000 0.484 313 F N 2.755 122.717 119.950 0.020 0.000 2.163 313 F HA -0.105 4.413 4.527 -0.014 0.000 0.297 313 F C 2.529 178.331 175.800 0.003 0.000 1.094 313 F CA 1.433 59.433 58.000 -0.000 0.000 1.290 313 F CB -0.528 38.456 39.000 -0.026 0.000 1.017 313 F HN 0.264 nan 8.300 nan 0.000 0.483 314 S N -0.421 115.394 115.700 0.193 0.000 2.462 314 S HA -0.254 4.209 4.470 -0.013 0.000 0.243 314 S C 1.829 176.418 174.600 -0.019 0.000 1.003 314 S CA 1.376 59.631 58.200 0.092 0.000 0.970 314 S CB -0.664 62.605 63.200 0.115 0.000 0.762 314 S HN 0.512 nan 8.310 nan 0.000 0.510 315 E N 1.808 121.992 120.200 -0.027 0.000 2.085 315 E HA -0.080 4.263 4.350 -0.013 0.000 0.194 315 E C 1.957 178.516 176.600 -0.068 0.000 0.994 315 E CA 1.744 58.127 56.400 -0.027 0.000 0.801 315 E CB -0.424 29.274 29.700 -0.003 0.000 0.743 315 E HN 0.776 nan 8.360 nan 0.000 0.453 316 M N -0.602 118.895 119.600 -0.172 0.000 2.619 316 M HA 0.005 4.477 4.480 -0.013 0.000 0.251 316 M C 0.947 177.166 176.300 -0.136 0.000 1.106 316 M CA 0.356 55.560 55.300 -0.160 0.000 1.086 316 M CB 0.166 32.579 32.600 -0.311 0.000 1.465 316 M HN 0.048 nan 8.290 nan 0.000 0.506 317 L N 0.190 121.336 121.223 -0.129 0.000 2.375 317 L HA 0.006 4.338 4.340 -0.013 0.000 0.215 317 L C 2.122 178.972 176.870 -0.034 0.000 1.108 317 L CA 0.919 55.717 54.840 -0.071 0.000 0.830 317 L CB -0.207 41.821 42.059 -0.052 0.000 0.959 317 L HN 0.297 nan 8.230 nan 0.000 0.457 318 V N -5.315 114.583 119.914 -0.026 0.000 3.556 318 V HA 0.288 4.400 4.120 -0.013 0.000 0.287 318 V C 0.465 176.561 176.094 0.003 0.000 1.422 318 V CA -0.152 62.142 62.300 -0.009 0.000 1.038 318 V CB -0.105 31.715 31.823 -0.006 0.000 0.850 318 V HN 0.173 nan 8.190 nan 0.000 0.437 319 K N 2.052 122.454 120.400 0.002 0.000 2.640 319 K HA 0.517 4.830 4.320 -0.013 0.000 0.245 319 K C -2.960 173.657 176.600 0.028 0.000 0.962 319 K CA -1.774 54.521 56.287 0.014 0.000 0.896 319 K CB 1.968 34.474 32.500 0.011 0.000 1.147 319 K HN 0.079 nan 8.250 nan 0.000 0.445 320 P HA -0.185 nan 4.420 nan 0.000 0.261 320 P C -1.151 176.196 177.300 0.079 0.000 1.165 320 P CA 0.324 63.458 63.100 0.057 0.000 0.759 320 P CB 0.161 31.888 31.700 0.045 0.000 0.772 321 Y N 4.484 124.765 120.300 -0.031 0.000 2.323 321 Y HA 0.491 5.034 4.550 -0.011 0.000 0.331 321 Y C -0.486 175.404 175.900 -0.016 0.000 1.092 321 Y CA -0.236 57.844 58.100 -0.034 0.000 1.150 321 Y CB 0.813 39.240 38.460 -0.056 0.000 1.200 321 Y HN 0.177 nan 8.280 nan 0.000 0.472 322 V N 0.000 119.555 119.914 -0.598 0.000 2.409 322 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 322 V CA 0.000 62.017 62.300 -0.471 0.000 1.235 322 V CB 0.000 31.704 31.823 -0.198 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556