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 2p6f_1_D DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNXXX XXXXXXXXXX XXDHKFWRTQ PVKDFDEKVV DATA SEQUENCE EEGPIDKPKT PEDISDKPLP LLSSFEWCSI DVDNKKQLED VFVLLNENYV DATA SEQUENCE EDRDAGFRFN YTKEFFNWAL KSPGWKKDWH IGVRVKETQK LVAFISAIPV DATA SEQUENCE TLGVRGKQVP SVEINFLCVH KQLRSKRLTP VLIKEITRRV NKCDIWHALY DATA SEQUENCE TAGIVLPAPV STCRYTHRPL NWKKLYEVDF TGLPDGHTEE DMIAENALPA DATA SEQUENCE KTKTAGLRKL KKEDIDQVFE LFKRYQSRFE LIQIFTKEEF EHNFIGEESL DATA SEQUENCE PLDKQVIFSY VVEQPDGKIT DFFSFYSLPF TILNNTKYKD LGIGYLYYYA DATA SEQUENCE TDADFQFKDR FDPKATKALK TRLCELIYDA CILAKNANMD VFNALTSQDN DATA SEQUENCE TLFLDDLKFG PGDGFLNFYL FNYRAKPITG GLNPDNSNDI KRRSNVGVVM DATA SEQUENCE L 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.319 176.300 0.032 0.000 2.045 5 D CA 0.000 54.024 54.000 0.041 0.000 0.868 5 D CB 0.000 40.822 40.800 0.036 0.000 0.688 6 K N 0.743 121.165 120.400 0.035 0.000 2.379 6 K HA 0.435 4.758 4.320 0.005 0.000 0.194 6 K C 1.411 178.033 176.600 0.037 0.000 1.031 6 K CA 0.742 57.046 56.287 0.028 0.000 1.037 6 K CB 0.887 33.402 32.500 0.025 0.000 0.824 6 K HN 0.219 nan 8.250 nan 0.000 0.516 7 A N 1.483 124.347 122.820 0.072 0.000 1.975 7 A HA -0.040 4.283 4.320 0.005 0.000 0.215 7 A C 1.956 179.545 177.584 0.009 0.000 1.170 7 A CA 0.825 52.944 52.037 0.137 0.000 0.656 7 A CB -0.047 19.120 19.000 0.280 0.000 0.821 7 A HN 0.132 nan 8.150 nan 0.000 0.449 8 K N 0.164 120.567 120.400 0.006 0.000 2.097 8 K HA -0.129 4.193 4.320 0.005 0.000 0.206 8 K C 1.961 178.491 176.600 -0.116 0.000 1.049 8 K CA 1.522 57.774 56.287 -0.059 0.000 0.933 8 K CB -0.128 32.381 32.500 0.014 0.000 0.717 8 K HN 0.370 nan 8.250 nan 0.000 0.442 9 K N 0.442 120.799 120.400 -0.072 0.000 2.057 9 K HA -0.119 4.204 4.320 0.005 0.000 0.206 9 K C 2.016 178.549 176.600 -0.112 0.000 1.050 9 K CA 0.910 57.154 56.287 -0.072 0.000 0.935 9 K CB -0.048 32.431 32.500 -0.035 0.000 0.715 9 K HN -0.029 nan 8.250 nan 0.000 0.439 10 L N 1.513 122.660 121.223 -0.127 0.000 2.056 10 L HA -0.161 4.182 4.340 0.005 0.000 0.207 10 L C 2.330 179.013 176.870 -0.312 0.000 1.078 10 L CA 1.635 56.388 54.840 -0.145 0.000 0.749 10 L CB -0.509 41.525 42.059 -0.041 0.000 0.901 10 L HN 0.234 nan 8.230 nan 0.000 0.433 11 E N -0.704 119.117 120.200 -0.631 0.000 2.051 11 E HA -0.265 4.087 4.350 0.005 0.000 0.192 11 E C 2.065 178.438 176.600 -0.378 0.000 0.991 11 E CA 1.206 57.070 56.400 -0.893 0.000 0.799 11 E CB -0.092 28.856 29.700 -1.254 0.000 0.748 11 E HN 0.441 nan 8.360 nan 0.000 0.449 12 N N 0.539 119.091 118.700 -0.247 0.000 2.104 12 N HA -0.155 4.588 4.740 0.005 0.000 0.190 12 N C 1.906 177.351 175.510 -0.108 0.000 1.024 12 N CA 0.826 53.798 53.050 -0.131 0.000 0.853 12 N CB -0.167 38.267 38.487 -0.088 0.000 1.008 12 N HN 0.230 nan 8.380 nan 0.000 0.424 13 L N 0.679 121.834 121.223 -0.113 0.000 2.131 13 L HA -0.125 4.218 4.340 0.005 0.000 0.210 13 L C 2.228 179.043 176.870 -0.092 0.000 1.092 13 L CA 0.828 55.618 54.840 -0.085 0.000 0.759 13 L CB -0.887 41.129 42.059 -0.072 0.000 0.903 13 L HN 0.217 nan 8.230 nan 0.000 0.435 14 L N -0.555 120.598 121.223 -0.117 0.000 2.270 14 L HA -0.090 4.253 4.340 0.005 0.000 0.210 14 L C 2.423 179.222 176.870 -0.118 0.000 1.104 14 L CA 1.376 56.149 54.840 -0.111 0.000 0.804 14 L CB -0.310 41.696 42.059 -0.089 0.000 0.937 14 L HN 0.067 nan 8.230 nan 0.000 0.450 15 K N -0.782 119.558 120.400 -0.100 0.000 2.031 15 K HA -0.060 4.263 4.320 0.005 0.000 0.205 15 K C 2.002 178.563 176.600 -0.066 0.000 1.049 15 K CA 1.325 57.571 56.287 -0.068 0.000 0.939 15 K CB -0.227 32.249 32.500 -0.039 0.000 0.717 15 K HN 0.275 nan 8.250 nan 0.000 0.438 16 L N 1.256 122.443 121.223 -0.059 0.000 2.079 16 L HA -0.214 4.129 4.340 0.005 0.000 0.210 16 L C 2.485 179.320 176.870 -0.058 0.000 1.081 16 L CA 0.837 55.651 54.840 -0.042 0.000 0.752 16 L CB -0.433 41.605 42.059 -0.036 0.000 0.896 16 L HN 0.243 nan 8.230 nan 0.000 0.433 17 L N -0.403 120.760 121.223 -0.101 0.000 2.012 17 L HA -0.268 4.075 4.340 0.005 0.000 0.210 17 L C 2.274 178.984 176.870 -0.267 0.000 1.073 17 L CA 1.680 56.431 54.840 -0.149 0.000 0.748 17 L CB -0.084 41.874 42.059 -0.169 0.000 0.891 17 L HN 0.295 nan 8.230 nan 0.000 0.431 18 Q N -0.289 119.304 119.800 -0.345 0.000 2.360 18 Q HA 0.104 4.447 4.340 0.005 0.000 0.202 18 Q C 0.063 176.036 176.000 -0.045 0.000 0.915 18 Q CA -0.457 55.020 55.803 -0.543 0.000 0.943 18 Q CB 0.362 28.777 28.738 -0.538 0.000 1.064 18 Q HN 0.352 nan 8.270 nan 0.000 0.511 19 L N 3.182 124.407 121.223 0.003 0.000 2.559 19 L HA -0.025 4.318 4.340 0.005 0.000 0.274 19 L C -0.172 176.787 176.870 0.148 0.000 1.205 19 L CA 0.636 55.520 54.840 0.073 0.000 0.907 19 L CB 0.177 42.261 42.059 0.041 0.000 1.153 19 L HN 0.221 nan 8.230 nan 0.000 0.490 20 N N 2.955 121.748 118.700 0.156 0.000 2.708 20 N HA 0.285 5.028 4.740 0.005 0.000 0.257 20 N C -1.141 174.430 175.510 0.101 0.000 1.373 20 N CA -0.858 52.282 53.050 0.150 0.000 0.843 20 N CB 0.721 39.330 38.487 0.203 0.000 1.503 20 N HN 0.527 nan 8.380 nan 0.000 0.504 38 H N 0.648 119.798 119.070 0.135 0.000 3.225 38 H HA 0.209 4.767 4.556 0.005 0.000 0.205 38 H C -0.373 175.067 175.328 0.186 0.000 1.314 38 H CA -0.245 55.918 56.048 0.192 0.000 1.336 38 H CB 0.731 30.624 29.762 0.217 0.000 2.276 38 H HN -0.014 nan 8.280 nan 0.000 0.535 39 K N 0.787 121.314 120.400 0.213 0.000 2.836 39 K HA 0.017 4.340 4.320 0.005 0.000 0.236 39 K C 0.229 176.955 176.600 0.210 0.000 1.015 39 K CA 0.196 56.583 56.287 0.166 0.000 1.194 39 K CB 0.011 32.574 32.500 0.105 0.000 1.002 39 K HN 0.227 nan 8.250 nan 0.000 0.479 40 F N -2.324 117.656 119.950 0.050 0.000 1.868 40 F HA 0.124 4.654 4.527 0.005 0.000 0.245 40 F C 0.300 176.042 175.800 -0.096 0.000 1.114 40 F CA -0.293 57.647 58.000 -0.100 0.000 1.261 40 F CB -0.106 38.731 39.000 -0.271 0.000 1.620 40 F HN -0.010 nan 8.300 nan 0.000 0.567 41 W N 2.149 123.378 121.300 -0.119 0.000 2.468 41 W HA 0.081 4.744 4.660 0.004 0.000 0.262 41 W C 2.503 178.905 176.519 -0.194 0.000 1.241 41 W CA 1.079 58.274 57.345 -0.251 0.000 1.232 41 W CB -0.347 29.108 29.460 -0.008 0.000 1.124 41 W HN 0.026 nan 8.180 nan 0.000 0.597 42 R N 0.711 121.264 120.500 0.088 0.000 2.120 42 R HA -0.135 4.208 4.340 0.005 0.000 0.234 42 R C 1.608 177.882 176.300 -0.043 0.000 1.123 42 R CA 1.796 57.918 56.100 0.037 0.000 0.975 42 R CB -0.456 29.895 30.300 0.086 0.000 0.866 42 R HN 0.207 nan 8.270 nan 0.000 0.446 43 T N -1.886 112.592 114.554 -0.127 0.000 3.186 43 T HA 0.230 4.583 4.350 0.005 0.000 0.257 43 T C 0.118 174.681 174.700 -0.229 0.000 1.029 43 T CA -0.529 61.481 62.100 -0.149 0.000 0.916 43 T CB 0.474 69.270 68.868 -0.121 0.000 1.041 43 T HN -0.033 nan 8.240 nan 0.000 0.562 44 Q N 1.978 121.626 119.800 -0.253 0.000 2.387 44 Q HA 0.416 4.759 4.340 0.005 0.000 0.273 44 Q C -2.929 172.980 176.000 -0.152 0.000 1.089 44 Q CA -2.279 53.378 55.803 -0.242 0.000 0.824 44 Q CB 2.376 30.880 28.738 -0.391 0.000 1.367 44 Q HN 0.078 nan 8.270 nan 0.000 0.443 45 P HA 0.111 nan 4.420 nan 0.000 0.238 45 P C -0.501 176.625 177.300 -0.289 0.000 1.794 45 P CA -0.047 62.907 63.100 -0.243 0.000 1.088 45 P CB -0.064 31.480 31.700 -0.260 0.000 1.923 46 V N -1.045 118.783 119.914 -0.143 0.000 3.126 46 V HA 0.567 4.690 4.120 0.005 0.000 0.314 46 V C 0.307 176.347 176.094 -0.091 0.000 1.138 46 V CA -1.501 60.751 62.300 -0.080 0.000 1.034 46 V CB 2.082 33.919 31.823 0.023 0.000 1.075 46 V HN 0.063 nan 8.190 nan 0.000 0.442 47 K N 0.586 120.938 120.400 -0.081 0.000 2.336 47 K HA 0.130 4.453 4.320 0.005 0.000 0.262 47 K C -0.696 175.779 176.600 -0.208 0.000 0.992 47 K CA -0.076 56.144 56.287 -0.111 0.000 0.927 47 K CB 0.573 33.028 32.500 -0.075 0.000 0.956 47 K HN 0.982 nan 8.250 nan 0.000 0.495 48 D N 1.000 121.278 120.400 -0.202 0.000 2.299 48 D HA 0.164 4.806 4.640 0.005 0.000 0.243 48 D C 1.026 177.180 176.300 -0.243 0.000 0.982 48 D CA -0.512 53.305 54.000 -0.305 0.000 0.924 48 D CB 0.841 41.549 40.800 -0.153 0.000 1.238 48 D HN 0.384 nan 8.370 nan 0.000 0.484 49 F N 0.577 120.509 119.950 -0.030 0.000 2.091 49 F HA -0.221 4.309 4.527 0.004 0.000 0.299 49 F C 2.326 178.116 175.800 -0.017 0.000 1.103 49 F CA 1.322 59.309 58.000 -0.021 0.000 1.228 49 F CB -0.211 38.773 39.000 -0.026 0.000 0.984 49 F HN 0.404 nan 8.300 nan 0.000 0.477 50 D N 0.666 121.168 120.400 0.169 0.000 2.123 50 D HA -0.213 4.430 4.640 0.005 0.000 0.200 50 D C 0.823 177.146 176.300 0.039 0.000 0.976 50 D CA 0.540 54.592 54.000 0.087 0.000 0.831 50 D CB -1.311 39.531 40.800 0.069 0.000 0.974 50 D HN 0.391 nan 8.370 nan 0.000 0.469 51 E N 1.297 121.504 120.200 0.012 0.000 2.786 51 E HA -0.129 4.224 4.350 0.005 0.000 0.229 51 E C -0.477 176.116 176.600 -0.012 0.000 1.181 51 E CA 0.017 56.409 56.400 -0.014 0.000 0.945 51 E CB 0.000 29.675 29.700 -0.042 0.000 1.004 51 E HN -0.083 nan 8.360 nan 0.000 0.515 52 K N 3.760 124.155 120.400 -0.008 0.000 2.312 52 K HA 0.095 4.418 4.320 0.005 0.000 0.287 52 K C -0.832 175.756 176.600 -0.021 0.000 1.062 52 K CA -0.421 55.860 56.287 -0.010 0.000 0.934 52 K CB 1.296 33.792 32.500 -0.006 0.000 1.027 52 K HN 0.311 nan 8.250 nan 0.000 0.478 53 V N 6.686 126.586 119.914 -0.024 0.000 2.508 53 V HA 0.087 4.210 4.120 0.005 0.000 0.281 53 V C 0.841 176.914 176.094 -0.034 0.000 1.041 53 V CA 0.182 62.460 62.300 -0.037 0.000 1.016 53 V CB 0.902 32.701 31.823 -0.041 0.000 0.984 53 V HN 0.685 nan 8.190 nan 0.000 0.478 54 V N 2.819 122.709 119.914 -0.040 0.000 2.825 54 V HA 0.440 4.563 4.120 0.005 0.000 0.246 54 V C 0.755 176.824 176.094 -0.041 0.000 1.068 54 V CA 0.871 63.150 62.300 -0.036 0.000 1.088 54 V CB -0.424 31.379 31.823 -0.033 0.000 0.733 54 V HN 0.916 nan 8.190 nan 0.000 0.468 55 E N 0.092 120.258 120.200 -0.058 0.000 2.321 55 E HA 0.328 4.681 4.350 0.005 0.000 0.281 55 E C -1.290 175.241 176.600 -0.115 0.000 0.910 55 E CA -0.529 55.830 56.400 -0.068 0.000 0.770 55 E CB 2.115 31.778 29.700 -0.062 0.000 1.225 55 E HN 0.534 nan 8.360 nan 0.000 0.417 56 E N 1.629 121.759 120.200 -0.116 0.000 2.259 56 E HA 0.535 4.888 4.350 0.005 0.000 0.281 56 E C -0.046 176.312 176.600 -0.402 0.000 1.037 56 E CA -0.199 56.064 56.400 -0.229 0.000 0.854 56 E CB 1.553 31.230 29.700 -0.038 0.000 1.051 56 E HN 0.635 nan 8.360 nan 0.000 0.409 57 G N 3.254 111.551 108.800 -0.839 0.000 2.342 57 G HA2 0.212 4.175 3.960 0.005 0.000 0.297 57 G HA3 0.212 4.175 3.960 0.005 0.000 0.297 57 G C -3.093 171.426 174.900 -0.635 0.000 1.313 57 G CA -1.036 43.636 45.100 -0.712 0.000 0.830 57 G HN 0.211 nan 8.290 nan 0.000 0.506 58 P HA 0.271 nan 4.420 nan 0.000 0.268 58 P C 1.050 178.327 177.300 -0.039 0.000 1.204 58 P CA -0.369 62.782 63.100 0.087 0.000 0.768 58 P CB 0.694 32.508 31.700 0.190 0.000 0.842 59 I N 0.100 120.653 120.570 -0.028 0.000 2.500 59 I HA -0.010 4.162 4.170 0.005 0.000 0.252 59 I C 0.567 176.643 176.117 -0.069 0.000 1.142 59 I CA 1.234 62.491 61.300 -0.071 0.000 1.451 59 I CB -0.751 37.194 38.000 -0.093 0.000 1.093 59 I HN 0.291 nan 8.210 nan 0.000 0.430 60 D N 2.086 122.450 120.400 -0.060 0.000 2.304 60 D HA 0.149 4.792 4.640 0.005 0.000 0.247 60 D C 0.262 176.506 176.300 -0.094 0.000 1.089 60 D CA -0.100 53.855 54.000 -0.074 0.000 0.910 60 D CB 1.136 41.898 40.800 -0.063 0.000 1.199 60 D HN -0.070 nan 8.370 nan 0.000 0.426 61 K N 2.415 122.755 120.400 -0.100 0.000 2.383 61 K HA 0.167 4.490 4.320 0.005 0.000 0.286 61 K C -2.223 174.268 176.600 -0.183 0.000 1.051 61 K CA -1.371 54.847 56.287 -0.114 0.000 0.974 61 K CB 0.358 32.804 32.500 -0.089 0.000 0.968 61 K HN 0.124 nan 8.250 nan 0.000 0.475 62 P HA -0.128 nan 4.420 nan 0.000 0.251 62 P C -0.898 176.169 177.300 -0.387 0.000 1.154 62 P CA 0.712 63.612 63.100 -0.333 0.000 0.805 62 P CB 0.273 31.842 31.700 -0.218 0.000 0.759 63 K N 1.304 121.317 120.400 -0.645 0.000 2.419 63 K HA 0.625 4.948 4.320 0.005 0.000 0.246 63 K C 0.658 176.938 176.600 -0.533 0.000 1.037 63 K CA -0.635 55.340 56.287 -0.521 0.000 0.982 63 K CB 0.771 33.022 32.500 -0.415 0.000 1.283 63 K HN 0.360 nan 8.250 nan 0.000 0.500 64 T N -2.594 111.882 114.554 -0.130 0.000 2.916 64 T HA 0.291 4.644 4.350 0.005 0.000 0.292 64 T C -2.475 172.470 174.700 0.407 0.000 1.064 64 T CA -2.025 60.155 62.100 0.133 0.000 1.011 64 T CB 1.600 70.508 68.868 0.068 0.000 1.152 64 T HN 0.176 nan 8.240 nan 0.000 0.510 65 P HA 0.052 nan 4.420 nan 0.000 0.242 65 P C 0.724 178.110 177.300 0.143 0.000 1.198 65 P CA 0.591 63.835 63.100 0.240 0.000 0.756 65 P CB 0.064 31.851 31.700 0.143 0.000 0.911 66 E N -1.246 119.037 120.200 0.138 0.000 2.330 66 E HA 0.009 4.362 4.350 0.005 0.000 0.200 66 E C 1.087 177.733 176.600 0.076 0.000 0.922 66 E CA 0.504 56.952 56.400 0.080 0.000 0.935 66 E CB -0.636 29.098 29.700 0.057 0.000 0.917 66 E HN 0.262 nan 8.360 nan 0.000 0.491 67 D N 0.684 121.143 120.400 0.098 0.000 2.378 67 D HA 0.017 4.660 4.640 0.005 0.000 0.227 67 D C 0.068 176.425 176.300 0.095 0.000 1.012 67 D CA 0.419 54.467 54.000 0.079 0.000 0.905 67 D CB 0.312 41.149 40.800 0.061 0.000 0.895 67 D HN 0.107 nan 8.370 nan 0.000 0.532 68 I N 0.122 120.762 120.570 0.116 0.000 2.404 68 I HA 0.044 4.217 4.170 0.005 0.000 0.293 68 I C 0.354 176.489 176.117 0.029 0.000 0.992 68 I CA -0.448 60.898 61.300 0.078 0.000 1.149 68 I CB 1.959 40.010 38.000 0.085 0.000 1.315 68 I HN -0.336 nan 8.210 nan 0.000 0.446 69 S N 2.977 118.681 115.700 0.007 0.000 2.576 69 S HA 0.067 4.540 4.470 0.005 0.000 0.276 69 S C 0.607 175.189 174.600 -0.029 0.000 1.339 69 S CA -0.116 58.080 58.200 -0.007 0.000 1.039 69 S CB 0.417 63.612 63.200 -0.008 0.000 0.902 69 S HN 0.660 nan 8.310 nan 0.000 0.516 70 D N 1.288 121.672 120.400 -0.027 0.000 2.340 70 D HA 0.112 4.755 4.640 0.005 0.000 0.217 70 D C 0.087 176.359 176.300 -0.047 0.000 1.081 70 D CA 0.023 53.998 54.000 -0.040 0.000 0.842 70 D CB 0.134 40.918 40.800 -0.028 0.000 0.934 70 D HN 0.594 nan 8.370 nan 0.000 0.511 71 K N 0.833 121.209 120.400 -0.040 0.000 2.262 71 K HA 0.427 4.750 4.320 0.005 0.000 0.282 71 K C -2.711 173.849 176.600 -0.067 0.000 1.066 71 K CA -1.733 54.533 56.287 -0.035 0.000 0.901 71 K CB 1.222 33.717 32.500 -0.008 0.000 1.089 71 K HN -0.201 nan 8.250 nan 0.000 0.476 72 P HA -0.054 nan 4.420 nan 0.000 0.264 72 P C -0.455 176.803 177.300 -0.071 0.000 1.183 72 P CA -0.223 62.744 63.100 -0.222 0.000 0.763 72 P CB 0.326 31.846 31.700 -0.300 0.000 0.807 73 L N 6.195 127.368 121.223 -0.084 0.000 2.514 73 L HA 0.086 4.429 4.340 0.005 0.000 0.280 73 L C -1.531 175.538 176.870 0.331 0.000 1.223 73 L CA -0.514 54.390 54.840 0.106 0.000 0.864 73 L CB -0.763 41.353 42.059 0.096 0.000 1.118 73 L HN 0.375 nan 8.230 nan 0.000 0.494 74 P HA 0.166 nan 4.420 nan 0.000 0.272 74 P C -0.689 176.699 177.300 0.147 0.000 1.223 74 P CA -0.172 63.038 63.100 0.183 0.000 0.784 74 P CB 0.926 32.685 31.700 0.098 0.000 0.923 75 L N 1.185 122.439 121.223 0.052 0.000 2.391 75 L HA 0.392 4.735 4.340 0.005 0.000 0.266 75 L C 1.370 178.228 176.870 -0.020 0.000 1.035 75 L CA -1.366 53.419 54.840 -0.091 0.000 0.877 75 L CB 0.194 42.073 42.059 -0.300 0.000 1.504 75 L HN 0.194 nan 8.230 nan 0.000 0.503 76 L N -0.469 120.742 121.223 -0.020 0.000 2.638 76 L HA 0.087 4.430 4.340 0.005 0.000 0.158 76 L C 1.765 178.759 176.870 0.206 0.000 1.081 76 L CA 0.972 55.879 54.840 0.112 0.000 1.434 76 L CB -0.356 41.785 42.059 0.138 0.000 2.076 76 L HN 0.926 nan 8.230 nan 0.000 0.470 77 S N -0.183 115.650 115.700 0.223 0.000 2.412 77 S HA -0.070 4.403 4.470 0.005 0.000 0.199 77 S C 1.288 175.869 174.600 -0.032 0.000 1.099 77 S CA 0.738 58.977 58.200 0.064 0.000 1.243 77 S CB -1.052 62.151 63.200 0.006 0.000 0.996 77 S HN 0.649 nan 8.310 nan 0.000 0.402 78 S N 0.826 116.363 115.700 -0.272 0.000 2.994 78 S HA 0.597 5.070 4.470 0.005 0.000 0.247 78 S C -0.200 174.037 174.600 -0.605 0.000 1.323 78 S CA -0.725 57.241 58.200 -0.389 0.000 1.246 78 S CB -0.973 nan 63.200 nan 0.000 0.994 78 S HN 0.378 nan 8.310 nan 0.000 0.484 79 F N 0.620 120.504 119.950 -0.111 0.000 2.594 79 F HA 0.698 5.228 4.527 0.004 0.000 0.335 79 F C 0.262 175.960 175.800 -0.171 0.000 1.058 79 F CA -0.795 57.108 58.000 -0.162 0.000 0.981 79 F CB 1.657 40.518 39.000 -0.232 0.000 1.289 79 F HN 0.351 nan 8.300 nan 0.000 0.490 80 E N -0.286 119.917 120.200 0.004 0.000 2.422 80 E HA 0.226 4.579 4.350 0.005 0.000 0.289 80 E C -2.094 174.467 176.600 -0.064 0.000 0.985 80 E CA -1.057 55.314 56.400 -0.047 0.000 0.812 80 E CB 0.849 30.565 29.700 0.025 0.000 1.226 80 E HN 0.496 nan 8.360 nan 0.000 0.419 81 W N 1.776 123.109 121.300 0.054 0.000 2.089 81 W HA 0.379 5.042 4.660 0.004 0.000 0.355 81 W C 0.596 177.141 176.519 0.043 0.000 1.305 81 W CA 0.214 57.583 57.345 0.041 0.000 1.281 81 W CB 0.662 30.134 29.460 0.021 0.000 1.183 81 W HN 0.776 nan 8.180 nan 0.000 0.604 82 C N -1.085 118.417 119.300 0.337 0.000 3.285 82 C HA 0.783 5.245 4.460 0.005 0.000 0.325 82 C C -0.279 174.828 174.990 0.195 0.000 1.304 82 C CA -1.081 58.059 59.018 0.203 0.000 1.319 82 C CB 0.966 28.788 27.740 0.137 0.000 1.640 82 C HN 0.575 nan 8.230 nan 0.000 0.477 83 S N 1.007 116.791 115.700 0.140 0.000 2.713 83 S HA 0.810 5.283 4.470 0.005 0.000 0.283 83 S C -0.580 174.099 174.600 0.132 0.000 1.161 83 S CA -0.539 57.745 58.200 0.140 0.000 0.999 83 S CB 0.915 64.175 63.200 0.099 0.000 1.039 83 S HN 0.717 nan 8.310 nan 0.000 0.548 84 I N 2.120 122.791 120.570 0.168 0.000 2.468 84 I HA 0.243 4.416 4.170 0.005 0.000 0.284 84 I C -0.491 175.717 176.117 0.153 0.000 1.038 84 I CA -0.426 60.939 61.300 0.107 0.000 1.083 84 I CB 1.566 39.591 38.000 0.041 0.000 1.223 84 I HN 0.651 nan 8.210 nan 0.000 0.443 85 D N 6.591 127.046 120.400 0.093 0.000 2.365 85 D HA 0.124 4.767 4.640 0.005 0.000 0.237 85 D C 0.887 177.222 176.300 0.057 0.000 1.190 85 D CA -0.229 53.850 54.000 0.131 0.000 0.867 85 D CB 1.650 42.506 40.800 0.092 0.000 1.050 85 D HN 0.300 nan 8.370 nan 0.000 0.491 86 V N 3.034 122.981 119.914 0.055 0.000 3.488 86 V HA -0.107 4.016 4.120 0.005 0.000 0.273 86 V C 0.635 176.682 176.094 -0.078 0.000 1.209 86 V CA 1.076 63.297 62.300 -0.133 0.000 1.179 86 V CB -0.608 30.977 31.823 -0.396 0.000 0.842 86 V HN 0.463 nan 8.190 nan 0.000 0.515 87 D N -1.257 119.154 120.400 0.020 0.000 2.479 87 D HA 0.060 4.703 4.640 0.005 0.000 0.216 87 D C 0.883 177.196 176.300 0.022 0.000 1.110 87 D CA -0.058 53.962 54.000 0.034 0.000 0.841 87 D CB 0.110 40.964 40.800 0.089 0.000 1.040 87 D HN 0.391 nan 8.370 nan 0.000 0.505 88 N N 1.817 120.524 118.700 0.011 0.000 2.408 88 N HA -0.008 4.735 4.740 0.005 0.000 0.257 88 N C 0.948 176.436 175.510 -0.037 0.000 1.064 88 N CA -0.231 52.816 53.050 -0.005 0.000 0.952 88 N CB 0.708 39.195 38.487 -0.001 0.000 1.093 88 N HN -0.159 nan 8.380 nan 0.000 0.490 89 K N 2.758 123.143 120.400 -0.025 0.000 2.015 89 K HA -0.185 4.137 4.320 0.005 0.000 0.216 89 K C 1.488 178.038 176.600 -0.084 0.000 1.052 89 K CA 1.391 57.656 56.287 -0.037 0.000 0.937 89 K CB -0.123 32.372 32.500 -0.007 0.000 0.719 89 K HN 0.567 nan 8.250 nan 0.000 0.446 90 K N 1.233 121.593 120.400 -0.067 0.000 2.113 90 K HA -0.186 4.136 4.320 0.005 0.000 0.208 90 K C 2.170 178.690 176.600 -0.132 0.000 1.047 90 K CA 1.537 57.774 56.287 -0.083 0.000 0.928 90 K CB -0.077 32.392 32.500 -0.051 0.000 0.716 90 K HN 0.371 nan 8.250 nan 0.000 0.446 91 Q N -0.352 119.368 119.800 -0.134 0.000 2.204 91 Q HA -0.040 4.303 4.340 0.005 0.000 0.198 91 Q C 2.044 177.869 176.000 -0.292 0.000 0.946 91 Q CA 0.380 56.080 55.803 -0.171 0.000 0.859 91 Q CB -0.022 28.651 28.738 -0.108 0.000 0.946 91 Q HN 0.076 nan 8.270 nan 0.000 0.474 92 L N 1.446 122.494 121.223 -0.292 0.000 2.093 92 L HA -0.167 4.175 4.340 0.005 0.000 0.208 92 L C 2.178 178.625 176.870 -0.706 0.000 1.085 92 L CA 1.845 56.448 54.840 -0.394 0.000 0.755 92 L CB -0.319 41.609 42.059 -0.218 0.000 0.904 92 L HN 0.200 nan 8.230 nan 0.000 0.435 93 E N -0.793 118.971 120.200 -0.726 0.000 2.072 93 E HA -0.276 4.077 4.350 0.005 0.000 0.191 93 E C 1.767 177.889 176.600 -0.797 0.000 0.985 93 E CA 1.426 57.123 56.400 -1.173 0.000 0.801 93 E CB -0.106 29.311 29.700 -0.471 0.000 0.750 93 E HN 0.558 nan 8.360 nan 0.000 0.452 94 D N -0.559 119.579 120.400 -0.438 0.000 2.172 94 D HA -0.176 4.467 4.640 0.005 0.000 0.196 94 D C 1.830 177.965 176.300 -0.276 0.000 0.999 94 D CA 1.310 55.149 54.000 -0.268 0.000 0.856 94 D CB 0.170 40.850 40.800 -0.201 0.000 0.934 94 D HN 0.064 nan 8.370 nan 0.000 0.453 95 V N 0.299 119.948 119.914 -0.442 0.000 2.283 95 V HA -0.160 3.963 4.120 0.005 0.000 0.243 95 V C 1.913 177.899 176.094 -0.180 0.000 1.039 95 V CA 1.508 63.517 62.300 -0.484 0.000 1.016 95 V CB -0.651 30.568 31.823 -1.006 0.000 0.650 95 V HN 0.327 nan 8.190 nan 0.000 0.449 96 F N -0.383 119.547 119.950 -0.034 0.000 2.771 96 F HA 0.143 4.677 4.527 0.010 0.000 0.299 96 F C 1.666 177.567 175.800 0.168 0.000 1.177 96 F CA 0.007 58.139 58.000 0.219 0.000 1.450 96 F CB -1.771 37.471 39.000 0.403 0.000 1.114 96 F HN -0.043 nan 8.300 nan 0.000 0.587 97 V N 0.844 120.945 119.914 0.312 0.000 2.256 97 V HA -0.205 3.918 4.120 0.005 0.000 0.240 97 V C 2.493 178.719 176.094 0.221 0.000 1.036 97 V CA 1.661 64.116 62.300 0.260 0.000 1.008 97 V CB -0.703 31.186 31.823 0.110 0.000 0.648 97 V HN 0.464 nan 8.190 nan 0.000 0.453 98 L N -0.482 120.831 121.223 0.149 0.000 2.042 98 L HA -0.165 4.178 4.340 0.005 0.000 0.210 98 L C 2.212 179.236 176.870 0.256 0.000 1.076 98 L CA 1.941 56.892 54.840 0.184 0.000 0.749 98 L CB -0.488 41.647 42.059 0.127 0.000 0.893 98 L HN 0.148 nan 8.230 nan 0.000 0.432 99 L N -0.344 121.048 121.223 0.283 0.000 1.948 99 L HA -0.219 4.124 4.340 0.005 0.000 0.212 99 L C 2.391 179.525 176.870 0.439 0.000 1.074 99 L CA 1.893 56.969 54.840 0.395 0.000 0.753 99 L CB -1.380 40.889 42.059 0.350 0.000 0.888 99 L HN 0.374 nan 8.230 nan 0.000 0.432 100 N N 0.343 119.312 118.700 0.448 0.000 2.184 100 N HA -0.232 4.511 4.740 0.005 0.000 0.190 100 N C 1.604 177.278 175.510 0.273 0.000 1.011 100 N CA 1.356 54.633 53.050 0.379 0.000 0.867 100 N CB -0.207 38.465 38.487 0.309 0.000 0.993 100 N HN 0.483 nan 8.380 nan 0.000 0.433 101 E N -0.600 119.745 120.200 0.242 0.000 2.385 101 E HA 0.117 4.470 4.350 0.005 0.000 0.194 101 E C 0.580 177.261 176.600 0.135 0.000 1.013 101 E CA 0.225 56.725 56.400 0.166 0.000 0.866 101 E CB 0.229 30.028 29.700 0.165 0.000 0.832 101 E HN 0.381 nan 8.360 nan 0.000 0.500 102 N N -0.734 118.080 118.700 0.189 0.000 2.145 102 N HA -0.022 4.721 4.740 0.005 0.000 0.219 102 N C 0.221 175.830 175.510 0.164 0.000 1.266 102 N CA 0.014 53.140 53.050 0.128 0.000 0.902 102 N CB 0.425 38.980 38.487 0.113 0.000 1.078 102 N HN 0.086 nan 8.380 nan 0.000 0.513 103 Y N 1.775 122.156 120.300 0.135 0.000 2.473 103 Y HA 0.226 4.780 4.550 0.006 0.000 0.329 103 Y C 0.063 176.049 175.900 0.144 0.000 1.207 103 Y CA 0.124 58.294 58.100 0.116 0.000 1.266 103 Y CB 0.186 38.697 38.460 0.085 0.000 1.091 103 Y HN -0.255 nan 8.280 nan 0.000 0.501 104 V N 0.040 120.047 119.914 0.155 0.000 2.733 104 V HA 0.228 4.351 4.120 0.005 0.000 0.306 104 V C 0.591 176.678 176.094 -0.011 0.000 1.084 104 V CA -0.636 61.708 62.300 0.075 0.000 0.905 104 V CB 1.974 33.730 31.823 -0.111 0.000 1.010 104 V HN 0.209 nan 8.190 nan 0.000 0.424 105 E N 4.098 124.300 120.200 0.005 0.000 2.019 105 E HA -0.176 4.177 4.350 0.005 0.000 0.208 105 E C 0.757 177.341 176.600 -0.026 0.000 1.030 105 E CA 2.177 58.576 56.400 -0.002 0.000 0.856 105 E CB -0.011 29.707 29.700 0.029 0.000 0.781 105 E HN 0.820 nan 8.360 nan 0.000 0.471 106 D N -0.740 119.638 120.400 -0.036 0.000 2.256 106 D HA 0.105 4.748 4.640 0.005 0.000 0.250 106 D C 0.038 176.287 176.300 -0.086 0.000 1.093 106 D CA -0.074 53.900 54.000 -0.044 0.000 0.882 106 D CB 0.688 41.476 40.800 -0.021 0.000 1.185 106 D HN 0.135 nan 8.370 nan 0.000 0.437 107 R N 2.335 122.796 120.500 -0.065 0.000 2.388 107 R HA 0.068 4.411 4.340 0.005 0.000 0.247 107 R C -0.257 176.009 176.300 -0.057 0.000 0.931 107 R CA 0.182 56.238 56.100 -0.073 0.000 1.082 107 R CB 0.393 30.663 30.300 -0.050 0.000 1.135 107 R HN 0.360 nan 8.270 nan 0.000 0.525 108 D N -0.263 120.109 120.400 -0.045 0.000 2.479 108 D HA 0.112 4.755 4.640 0.005 0.000 0.218 108 D C 1.160 177.454 176.300 -0.011 0.000 1.177 108 D CA -0.053 53.932 54.000 -0.024 0.000 0.830 108 D CB 0.846 41.639 40.800 -0.011 0.000 1.014 108 D HN 0.053 nan 8.370 nan 0.000 0.503 109 A N 0.728 123.527 122.820 -0.035 0.000 2.131 109 A HA 0.234 4.557 4.320 0.005 0.000 0.220 109 A C 2.136 179.812 177.584 0.154 0.000 1.158 109 A CA 1.284 53.343 52.037 0.038 0.000 0.665 109 A CB -0.710 18.256 19.000 -0.056 0.000 0.795 109 A HN 0.375 nan 8.150 nan 0.000 0.460 110 G N -2.356 106.486 108.800 0.070 0.000 2.143 110 G HA2 -0.198 3.765 3.960 0.005 0.000 0.249 110 G HA3 -0.198 3.765 3.960 0.005 0.000 0.249 110 G C 0.050 175.068 174.900 0.197 0.000 0.981 110 G CA 0.508 45.674 45.100 0.111 0.000 0.665 110 G HN 1.836 nan 8.290 nan 0.000 0.528 111 F N -1.362 118.537 119.950 -0.085 0.000 2.650 111 F HA 0.852 5.381 4.527 0.003 0.000 0.310 111 F C -0.615 175.047 175.800 -0.231 0.000 1.112 111 F CA -1.776 56.118 58.000 -0.177 0.000 0.986 111 F CB 1.007 39.862 39.000 -0.242 0.000 1.285 111 F HN 0.056 nan 8.300 nan 0.000 0.440 112 R N 1.940 122.270 120.500 -0.283 0.000 2.856 112 R HA 0.524 4.867 4.340 0.005 0.000 0.258 112 R C -1.464 174.741 176.300 -0.158 0.000 1.066 112 R CA -1.041 54.910 56.100 -0.249 0.000 1.045 112 R CB 1.706 31.983 30.300 -0.038 0.000 1.178 112 R HN 0.730 nan 8.270 nan 0.000 0.499 113 F N 0.599 120.532 119.950 -0.028 0.000 2.382 113 F HA 0.203 4.735 4.527 0.008 0.000 0.331 113 F C 1.348 177.147 175.800 -0.002 0.000 1.121 113 F CA 0.287 58.348 58.000 0.101 0.000 1.183 113 F CB 0.611 39.590 39.000 -0.035 0.000 1.207 113 F HN 0.320 nan 8.300 nan 0.000 0.555 114 N N 2.744 121.487 118.700 0.070 0.000 2.813 114 N HA 0.136 4.878 4.740 0.005 0.000 0.282 114 N C -1.465 173.922 175.510 -0.204 0.000 1.748 114 N CA -0.340 52.680 53.050 -0.050 0.000 0.860 114 N CB 0.149 38.609 38.487 -0.044 0.000 1.204 114 N HN 0.529 nan 8.380 nan 0.000 0.490 115 Y N 1.334 121.556 120.300 -0.130 0.000 2.697 115 Y HA -0.044 4.511 4.550 0.007 0.000 0.349 115 Y C 1.543 177.206 175.900 -0.395 0.000 1.120 115 Y CA 0.268 58.156 58.100 -0.354 0.000 1.468 115 Y CB 0.432 38.677 38.460 -0.359 0.000 1.182 115 Y HN 0.171 nan 8.280 nan 0.000 0.525 116 T N 2.845 117.293 114.554 -0.177 0.000 2.899 116 T HA 0.092 4.445 4.350 0.005 0.000 0.295 116 T C 1.282 176.009 174.700 0.045 0.000 1.033 116 T CA -0.785 61.197 62.100 -0.197 0.000 1.084 116 T CB 0.732 69.559 68.868 -0.067 0.000 0.979 116 T HN 0.832 nan 8.240 nan 0.000 0.532 117 K N 2.294 122.762 120.400 0.113 0.000 2.152 117 K HA -0.158 4.165 4.320 0.005 0.000 0.206 117 K C 1.573 178.339 176.600 0.276 0.000 1.048 117 K CA 1.707 58.279 56.287 0.475 0.000 0.933 117 K CB -0.104 32.705 32.500 0.515 0.000 0.721 117 K HN 0.566 nan 8.250 nan 0.000 0.447 118 E N 0.623 120.928 120.200 0.175 0.000 2.077 118 E HA -0.136 4.217 4.350 0.005 0.000 0.193 118 E C 1.607 178.314 176.600 0.179 0.000 0.989 118 E CA 1.404 57.883 56.400 0.132 0.000 0.800 118 E CB -0.320 29.424 29.700 0.073 0.000 0.746 118 E HN 0.424 nan 8.360 nan 0.000 0.452 119 F N -0.174 119.814 119.950 0.062 0.000 2.060 119 F HA -0.138 4.392 4.527 0.005 0.000 0.295 119 F C 1.847 177.741 175.800 0.157 0.000 1.120 119 F CA 1.473 59.527 58.000 0.090 0.000 1.205 119 F CB -0.396 38.594 39.000 -0.016 0.000 0.986 119 F HN 0.005 nan 8.300 nan 0.000 0.470 120 F N 0.390 120.490 119.950 0.250 0.000 2.202 120 F HA -0.247 4.284 4.527 0.007 0.000 0.301 120 F C 2.218 177.919 175.800 -0.165 0.000 1.082 120 F CA 1.152 59.114 58.000 -0.063 0.000 1.313 120 F CB -0.589 38.370 39.000 -0.069 0.000 1.024 120 F HN 0.107 nan 8.300 nan 0.000 0.495 121 N N -0.589 118.190 118.700 0.131 0.000 2.309 121 N HA -0.235 4.508 4.740 0.005 0.000 0.182 121 N C 1.444 176.961 175.510 0.013 0.000 1.018 121 N CA 1.211 54.273 53.050 0.020 0.000 0.876 121 N CB -0.311 38.216 38.487 0.066 0.000 0.972 121 N HN 0.430 nan 8.380 nan 0.000 0.434 122 W N 0.439 121.633 121.300 -0.177 0.000 2.526 122 W HA 0.320 4.986 4.660 0.010 0.000 0.294 122 W C 2.097 178.498 176.519 -0.197 0.000 1.181 122 W CA 1.233 58.453 57.345 -0.209 0.000 1.373 122 W CB -0.624 28.640 29.460 -0.325 0.000 1.112 122 W HN 0.044 nan 8.180 nan 0.000 0.545 123 A N 0.784 123.338 122.820 -0.443 0.000 1.854 123 A HA -0.085 4.238 4.320 0.005 0.000 0.214 123 A C 1.949 179.332 177.584 -0.336 0.000 1.192 123 A CA 1.700 53.373 52.037 -0.606 0.000 0.611 123 A CB -1.124 17.609 19.000 -0.445 0.000 0.832 123 A HN 0.321 nan 8.150 nan 0.000 0.442 124 L N -0.815 120.230 121.223 -0.296 0.000 2.610 124 L HA 0.039 4.381 4.340 0.005 0.000 0.232 124 L C 0.417 176.959 176.870 -0.548 0.000 1.149 124 L CA 0.543 55.137 54.840 -0.410 0.000 0.872 124 L CB -0.142 41.521 42.059 -0.661 0.000 0.992 124 L HN 0.218 nan 8.230 nan 0.000 0.447 125 K N 0.229 120.248 120.400 -0.634 0.000 3.122 125 K HA 0.201 4.524 4.320 0.005 0.000 0.193 125 K C -0.045 176.101 176.600 -0.756 0.000 1.141 125 K CA -0.104 55.517 56.287 -1.109 0.000 0.975 125 K CB 1.174 33.088 32.500 -0.977 0.000 1.173 125 K HN -0.098 nan 8.250 nan 0.000 0.546 126 S N 2.293 117.721 115.700 -0.453 0.000 2.528 126 S HA 0.229 4.701 4.470 0.005 0.000 0.277 126 S C -2.403 172.143 174.600 -0.090 0.000 1.297 126 S CA -1.379 56.561 58.200 -0.434 0.000 1.052 126 S CB 0.382 63.488 63.200 -0.158 0.000 0.917 126 S HN 0.116 nan 8.310 nan 0.000 0.492 127 P HA 0.093 nan 4.420 nan 0.000 0.257 127 P C 0.670 177.982 177.300 0.020 0.000 1.162 127 P CA 1.347 64.446 63.100 -0.001 0.000 0.762 127 P CB 0.019 31.694 31.700 -0.042 0.000 0.753 128 G N 2.292 111.077 108.800 -0.026 0.000 2.144 128 G HA2 -0.148 3.814 3.960 0.005 0.000 0.218 128 G HA3 -0.148 3.814 3.960 0.005 0.000 0.218 128 G C -0.023 174.757 174.900 -0.199 0.000 0.988 128 G CA -0.416 44.594 45.100 -0.149 0.000 0.659 128 G HN 0.598 nan 8.290 nan 0.000 0.522 129 W N 0.391 121.576 121.300 -0.193 0.000 2.126 129 W HA 0.769 5.433 4.660 0.007 0.000 0.346 129 W C -0.204 176.126 176.519 -0.315 0.000 1.279 129 W CA -0.541 56.694 57.345 -0.183 0.000 1.259 129 W CB 0.516 29.960 29.460 -0.026 0.000 1.133 129 W HN -0.047 nan 8.180 nan 0.000 0.592 130 K N 2.277 122.498 120.400 -0.298 0.000 2.345 130 K HA 0.160 4.483 4.320 0.005 0.000 0.255 130 K C 0.985 177.490 176.600 -0.158 0.000 0.934 130 K CA -0.675 55.314 56.287 -0.496 0.000 0.801 130 K CB 2.683 34.620 32.500 -0.938 0.000 1.137 130 K HN 0.428 nan 8.250 nan 0.000 0.424 131 K N 0.741 121.100 120.400 -0.069 0.000 2.032 131 K HA -0.167 4.155 4.320 0.005 0.000 0.209 131 K C 0.879 177.542 176.600 0.104 0.000 1.048 131 K CA 1.890 58.291 56.287 0.189 0.000 0.927 131 K CB 0.112 32.691 32.500 0.133 0.000 0.712 131 K HN 0.587 nan 8.250 nan 0.000 0.441 132 D N -0.680 119.730 120.400 0.017 0.000 2.338 132 D HA -0.123 4.520 4.640 0.005 0.000 0.239 132 D C 0.946 177.341 176.300 0.159 0.000 1.095 132 D CA 0.299 54.337 54.000 0.064 0.000 0.888 132 D CB -0.112 40.698 40.800 0.016 0.000 0.899 132 D HN 0.244 nan 8.370 nan 0.000 0.525 133 W N 1.161 122.342 121.300 -0.200 0.000 2.630 133 W HA 0.057 4.719 4.660 0.004 0.000 0.271 133 W C 0.721 177.124 176.519 -0.193 0.000 1.244 133 W CA -0.116 57.084 57.345 -0.242 0.000 1.353 133 W CB -0.358 28.928 29.460 -0.289 0.000 1.080 133 W HN 0.038 nan 8.180 nan 0.000 0.594 134 H N 1.553 120.807 119.070 0.308 0.000 3.004 134 H HA 0.087 4.647 4.556 0.006 0.000 0.267 134 H C 1.177 176.674 175.328 0.283 0.000 1.165 134 H CA 0.134 56.353 56.048 0.286 0.000 1.450 134 H CB 0.280 30.285 29.762 0.405 0.000 1.488 134 H HN -0.119 nan 8.280 nan 0.000 0.478 135 I N 1.268 121.979 120.570 0.235 0.000 4.732 135 I HA 0.242 4.415 4.170 0.005 0.000 0.183 135 I C 1.259 177.614 176.117 0.397 0.000 0.976 135 I CA 0.468 61.913 61.300 0.240 0.000 1.451 135 I CB -0.896 37.190 38.000 0.145 0.000 1.312 135 I HN 0.714 nan 8.210 nan 0.000 0.434 136 G N 0.365 109.401 108.800 0.393 0.000 2.770 136 G HA2 0.079 4.041 3.960 0.005 0.000 0.686 136 G HA3 0.079 4.041 3.960 0.005 0.000 0.686 136 G C -1.232 173.821 174.900 0.255 0.000 1.180 136 G CA -0.775 44.547 45.100 0.371 0.000 0.767 136 G HN 0.318 nan 8.290 nan 0.000 0.646 137 V N 3.052 123.032 119.914 0.109 0.000 2.448 137 V HA 0.728 4.851 4.120 0.005 0.000 0.295 137 V C 0.632 176.745 176.094 0.031 0.000 1.025 137 V CA -0.792 61.481 62.300 -0.045 0.000 0.859 137 V CB 1.717 33.379 31.823 -0.268 0.000 0.988 137 V HN 0.856 nan 8.190 nan 0.000 0.431 138 R N 2.381 122.906 120.500 0.040 0.000 2.787 138 R HA 0.726 5.069 4.340 0.005 0.000 0.271 138 R C -1.104 175.229 176.300 0.054 0.000 0.993 138 R CA -0.875 55.251 56.100 0.043 0.000 0.993 138 R CB 2.314 32.627 30.300 0.021 0.000 1.155 138 R HN 0.504 nan 8.270 nan 0.000 0.486 139 V N 2.705 122.609 119.914 -0.017 0.000 2.583 139 V HA 0.007 4.130 4.120 0.005 0.000 0.287 139 V C 1.602 177.616 176.094 -0.134 0.000 1.051 139 V CA 0.034 62.243 62.300 -0.151 0.000 1.010 139 V CB 1.291 33.002 31.823 -0.187 0.000 0.988 139 V HN 0.780 nan 8.190 nan 0.000 0.478 140 K N 2.965 123.256 120.400 -0.181 0.000 1.978 140 K HA -0.191 4.132 4.320 0.005 0.000 0.214 140 K C 1.868 178.416 176.600 -0.086 0.000 1.049 140 K CA 2.293 58.513 56.287 -0.113 0.000 0.939 140 K CB 0.034 32.459 32.500 -0.124 0.000 0.721 140 K HN 0.824 nan 8.250 nan 0.000 0.441 141 E N -0.800 119.340 120.200 -0.100 0.000 2.028 141 E HA -0.140 4.213 4.350 0.005 0.000 0.190 141 E C 2.054 178.616 176.600 -0.064 0.000 0.984 141 E CA 1.718 58.074 56.400 -0.074 0.000 0.800 141 E CB -0.160 29.494 29.700 -0.076 0.000 0.758 141 E HN 0.516 nan 8.360 nan 0.000 0.448 142 T N -1.674 112.834 114.554 -0.077 0.000 2.995 142 T HA -0.117 4.236 4.350 0.005 0.000 0.269 142 T C 1.042 175.710 174.700 -0.053 0.000 1.091 142 T CA 0.665 62.727 62.100 -0.064 0.000 1.128 142 T CB 0.149 68.973 68.868 -0.074 0.000 0.891 142 T HN -0.020 nan 8.240 nan 0.000 0.492 143 Q N -0.400 119.367 119.800 -0.055 0.000 2.374 143 Q HA -0.155 4.188 4.340 0.005 0.000 0.218 143 Q C 0.050 176.026 176.000 -0.041 0.000 0.691 143 Q CA 1.086 56.865 55.803 -0.040 0.000 1.340 143 Q CB -1.878 26.842 28.738 -0.030 0.000 1.498 143 Q HN 0.799 nan 8.270 nan 0.000 0.739 144 K N 1.318 121.685 120.400 -0.056 0.000 2.412 144 K HA 0.215 4.537 4.320 0.005 0.000 0.284 144 K C 0.050 176.620 176.600 -0.049 0.000 1.046 144 K CA -0.216 56.033 56.287 -0.063 0.000 0.999 144 K CB 0.215 32.660 32.500 -0.092 0.000 0.941 144 K HN 0.101 nan 8.250 nan 0.000 0.474 145 L N 6.351 127.552 121.223 -0.037 0.000 2.410 145 L HA 0.027 4.370 4.340 0.005 0.000 0.273 145 L C 0.524 177.393 176.870 -0.002 0.000 1.144 145 L CA 0.351 55.187 54.840 -0.006 0.000 0.863 145 L CB 1.292 43.343 42.059 -0.013 0.000 1.140 145 L HN 0.637 nan 8.230 nan 0.000 0.463 146 V N 2.030 121.966 119.914 0.037 0.000 3.523 146 V HA 0.704 4.827 4.120 0.005 0.000 0.255 146 V C 0.639 176.800 176.094 0.112 0.000 1.226 146 V CA 0.497 62.832 62.300 0.059 0.000 1.092 146 V CB -0.648 31.239 31.823 0.106 0.000 0.817 146 V HN 0.879 nan 8.190 nan 0.000 0.458 147 A N -0.062 122.814 122.820 0.093 0.000 2.587 147 A HA 0.867 5.190 4.320 0.005 0.000 0.293 147 A C -1.692 176.022 177.584 0.217 0.000 1.087 147 A CA -0.517 51.588 52.037 0.114 0.000 0.692 147 A CB 2.512 21.513 19.000 0.002 0.000 1.291 147 A HN 0.766 nan 8.150 nan 0.000 0.407 148 F N 0.589 120.572 119.950 0.055 0.000 2.650 148 F HA 0.764 5.294 4.527 0.005 0.000 0.310 148 F C -1.752 174.104 175.800 0.093 0.000 1.112 148 F CA -0.692 57.347 58.000 0.065 0.000 0.986 148 F CB 1.344 40.356 39.000 0.020 0.000 1.285 148 F HN 0.740 nan 8.300 nan 0.000 0.440 149 I N 4.737 124.714 120.570 -0.989 0.000 2.692 149 I HA 0.618 4.791 4.170 0.005 0.000 0.293 149 I C -1.401 174.156 176.117 -0.935 0.000 1.200 149 I CA -0.209 60.589 61.300 -0.837 0.000 1.036 149 I CB 2.029 39.842 38.000 -0.312 0.000 1.258 149 I HN 0.808 nan 8.210 nan 0.000 0.421 150 S N 5.857 121.209 115.700 -0.580 0.000 2.689 150 S HA 0.984 5.457 4.470 0.005 0.000 0.306 150 S C -0.703 173.933 174.600 0.060 0.000 1.104 150 S CA -0.414 57.754 58.200 -0.053 0.000 0.973 150 S CB 2.127 65.525 63.200 0.330 0.000 1.121 150 S HN 1.043 nan 8.310 nan 0.000 0.523 151 A N 0.998 123.930 122.820 0.188 0.000 2.488 151 A HA 0.684 5.007 4.320 0.005 0.000 0.295 151 A C -0.751 176.997 177.584 0.274 0.000 1.045 151 A CA -0.909 51.161 52.037 0.056 0.000 0.703 151 A CB 0.655 19.473 19.000 -0.303 0.000 1.271 151 A HN 1.438 nan 8.150 nan 0.000 0.400 152 I N 0.448 121.167 120.570 0.249 0.000 2.465 152 I HA 0.701 4.874 4.170 0.005 0.000 0.291 152 I C -2.732 173.558 176.117 0.287 0.000 1.014 152 I CA -2.701 58.793 61.300 0.323 0.000 1.093 152 I CB 2.569 40.706 38.000 0.228 0.000 1.267 152 I HN 0.294 nan 8.210 nan 0.000 0.431 153 P HA 0.193 nan 4.420 nan 0.000 0.276 153 P C -0.625 176.761 177.300 0.143 0.000 1.253 153 P CA -0.001 63.292 63.100 0.322 0.000 0.766 153 P CB 1.297 33.159 31.700 0.270 0.000 0.845 154 V N 0.548 120.531 119.914 0.116 0.000 3.049 154 V HA 0.689 4.812 4.120 0.005 0.000 0.309 154 V C -0.537 175.594 176.094 0.063 0.000 1.148 154 V CA -0.746 61.584 62.300 0.049 0.000 0.990 154 V CB 1.985 33.825 31.823 0.027 0.000 1.039 154 V HN 0.358 nan 8.190 nan 0.000 0.430 155 T N 4.424 119.002 114.554 0.039 0.000 2.770 155 T HA 0.706 5.059 4.350 0.005 0.000 0.283 155 T C -0.117 174.611 174.700 0.046 0.000 0.988 155 T CA -0.277 61.854 62.100 0.053 0.000 0.957 155 T CB 1.015 69.920 68.868 0.061 0.000 0.930 155 T HN 0.647 nan 8.240 nan 0.000 0.443 156 L N 1.512 122.751 121.223 0.027 0.000 2.472 156 L HA 0.793 5.135 4.340 0.005 0.000 0.256 156 L C 1.115 177.983 176.870 -0.004 0.000 1.111 156 L CA -0.881 53.968 54.840 0.015 0.000 0.800 156 L CB 0.752 42.793 42.059 -0.030 0.000 1.286 156 L HN 0.816 nan 8.230 nan 0.000 0.479 157 G N 0.014 108.811 108.800 -0.005 0.000 4.566 157 G HA2 0.419 4.382 3.960 0.005 0.000 0.276 157 G HA3 0.419 4.382 3.960 0.005 0.000 0.276 157 G C -0.780 174.106 174.900 -0.023 0.000 1.248 157 G CA -0.202 44.893 45.100 -0.007 0.000 0.858 157 G HN 0.217 nan 8.290 nan 0.000 0.549 158 V N 1.211 121.076 119.914 -0.082 0.000 2.421 158 V HA 0.170 4.293 4.120 0.005 0.000 0.271 158 V C 1.169 177.268 176.094 0.008 0.000 1.031 158 V CA -0.440 61.824 62.300 -0.061 0.000 1.032 158 V CB -0.377 31.337 31.823 -0.181 0.000 1.009 158 V HN 0.799 nan 8.190 nan 0.000 0.477 159 R N 4.202 124.716 120.500 0.023 0.000 2.965 159 R HA -0.251 4.092 4.340 0.005 0.000 0.245 159 R C 1.427 177.741 176.300 0.023 0.000 0.861 159 R CA 0.541 56.658 56.100 0.028 0.000 0.614 159 R CB -1.641 28.684 30.300 0.043 0.000 1.229 159 R HN 1.446 nan 8.270 nan 0.000 0.503 160 G N -0.506 108.299 108.800 0.008 0.000 2.328 160 G HA2 -0.433 3.530 3.960 0.005 0.000 0.256 160 G HA3 -0.433 3.530 3.960 0.005 0.000 0.256 160 G C 0.476 175.382 174.900 0.010 0.000 1.014 160 G CA 0.995 46.097 45.100 0.003 0.000 0.620 160 G HN 0.509 nan 8.290 nan 0.000 0.530 161 K N 0.094 120.507 120.400 0.020 0.000 2.525 161 K HA 0.583 4.906 4.320 0.005 0.000 0.262 161 K C 0.187 176.785 176.600 -0.005 0.000 1.049 161 K CA -0.108 56.193 56.287 0.024 0.000 0.961 161 K CB 0.349 32.889 32.500 0.067 0.000 1.258 161 K HN 0.269 nan 8.250 nan 0.000 0.501 162 Q N 0.320 120.112 119.800 -0.013 0.000 2.295 162 Q HA 0.343 4.686 4.340 0.005 0.000 0.268 162 Q C -2.119 173.853 176.000 -0.048 0.000 1.010 162 Q CA -0.618 55.173 55.803 -0.021 0.000 0.856 162 Q CB 2.280 31.028 28.738 0.017 0.000 1.349 162 Q HN 0.262 nan 8.270 nan 0.000 0.412 163 V N 5.463 125.326 119.914 -0.084 0.000 2.443 163 V HA 0.493 4.615 4.120 0.005 0.000 0.293 163 V C -2.339 173.770 176.094 0.024 0.000 1.021 163 V CA -1.591 60.638 62.300 -0.118 0.000 0.848 163 V CB 1.721 33.324 31.823 -0.367 0.000 0.998 163 V HN 0.691 nan 8.190 nan 0.000 0.424 164 P HA 0.275 nan 4.420 nan 0.000 0.279 164 P C -0.309 177.131 177.300 0.234 0.000 1.318 164 P CA 0.406 63.609 63.100 0.172 0.000 0.819 164 P CB 1.037 32.855 31.700 0.196 0.000 0.927 165 S N 3.147 118.952 115.700 0.176 0.000 3.121 165 S HA 0.762 5.234 4.470 0.005 0.000 0.324 165 S C -0.729 173.946 174.600 0.126 0.000 1.192 165 S CA -0.614 57.693 58.200 0.177 0.000 0.937 165 S CB 1.498 64.826 63.200 0.215 0.000 1.336 165 S HN 0.369 nan 8.310 nan 0.000 0.664 166 V N -0.396 119.570 119.914 0.087 0.000 3.178 166 V HA 0.691 4.814 4.120 0.005 0.000 0.302 166 V C -2.098 174.036 176.094 0.067 0.000 1.262 166 V CA -0.599 61.734 62.300 0.054 0.000 1.030 166 V CB 1.975 33.726 31.823 -0.120 0.000 1.074 166 V HN 1.035 nan 8.190 nan 0.000 0.438 167 E N 4.293 124.546 120.200 0.088 0.000 2.175 167 E HA 0.531 4.884 4.350 0.005 0.000 0.278 167 E C -0.939 175.710 176.600 0.082 0.000 0.969 167 E CA -0.706 55.762 56.400 0.114 0.000 0.796 167 E CB 1.821 31.603 29.700 0.137 0.000 1.104 167 E HN 0.551 nan 8.360 nan 0.000 0.395 168 I N 3.349 123.972 120.570 0.089 0.000 2.336 168 I HA 0.336 4.509 4.170 0.005 0.000 0.292 168 I C -0.061 176.095 176.117 0.065 0.000 0.991 168 I CA -0.323 61.002 61.300 0.042 0.000 1.227 168 I CB 0.742 38.732 38.000 -0.018 0.000 1.366 168 I HN 0.508 nan 8.210 nan 0.000 0.466 169 N N 4.905 123.628 118.700 0.038 0.000 2.610 169 N HA 0.433 5.175 4.740 0.005 0.000 0.264 169 N C -0.548 174.978 175.510 0.028 0.000 1.348 169 N CA -0.341 52.646 53.050 -0.105 0.000 0.819 169 N CB 2.169 40.435 38.487 -0.368 0.000 1.521 169 N HN 0.458 nan 8.380 nan 0.000 0.497 170 F N -1.183 118.915 119.950 0.246 0.000 3.058 170 F HA -0.236 4.294 4.527 0.004 0.000 0.295 170 F C 0.215 176.139 175.800 0.207 0.000 0.875 170 F CA -0.261 57.927 58.000 0.313 0.000 1.150 170 F CB -1.342 37.876 39.000 0.364 0.000 1.175 170 F HN 0.298 nan 8.300 nan 0.000 0.599 171 L N 1.457 122.813 121.223 0.221 0.000 2.453 171 L HA 0.568 4.911 4.340 0.005 0.000 0.272 171 L C 0.113 177.082 176.870 0.165 0.000 1.182 171 L CA -0.259 54.639 54.840 0.097 0.000 0.858 171 L CB 1.160 43.242 42.059 0.037 0.000 1.120 171 L HN 0.423 nan 8.230 nan 0.000 0.474 172 C N 4.631 124.016 119.300 0.142 0.000 3.090 172 C HA 0.735 5.198 4.460 0.005 0.000 0.347 172 C C -1.211 173.847 174.990 0.112 0.000 1.147 172 C CA -0.593 58.521 59.018 0.160 0.000 1.305 172 C CB 1.211 29.154 27.740 0.338 0.000 1.692 172 C HN 0.737 nan 8.230 nan 0.000 0.506 173 V N 3.916 123.876 119.914 0.076 0.000 2.735 173 V HA 0.425 4.548 4.120 0.005 0.000 0.310 173 V C -0.346 175.810 176.094 0.104 0.000 1.061 173 V CA -0.379 61.961 62.300 0.068 0.000 0.913 173 V CB 1.863 33.688 31.823 0.004 0.000 1.005 173 V HN 0.991 nan 8.190 nan 0.000 0.428 174 H N 3.624 122.722 119.070 0.046 0.000 3.046 174 H HA 0.069 4.628 4.556 0.004 0.000 0.303 174 H C 1.181 176.533 175.328 0.039 0.000 1.002 174 H CA 0.543 56.625 56.048 0.056 0.000 1.460 174 H CB 0.849 30.649 29.762 0.063 0.000 1.493 174 H HN 0.622 nan 8.280 nan 0.000 0.559 175 K N 3.174 123.341 120.400 -0.388 0.000 2.242 175 K HA -0.281 4.042 4.320 0.005 0.000 0.206 175 K C 1.669 178.149 176.600 -0.199 0.000 1.045 175 K CA 1.939 58.066 56.287 -0.265 0.000 0.930 175 K CB 0.016 32.362 32.500 -0.256 0.000 0.726 175 K HN 0.700 nan 8.250 nan 0.000 0.462 176 Q N -0.365 119.287 119.800 -0.246 0.000 2.187 176 Q HA 0.065 4.408 4.340 0.005 0.000 0.199 176 Q C -0.098 175.953 176.000 0.084 0.000 0.957 176 Q CA 0.923 56.739 55.803 0.022 0.000 0.857 176 Q CB 0.279 29.157 28.738 0.233 0.000 0.929 176 Q HN 0.363 nan 8.270 nan 0.000 0.453 177 L N 0.720 122.010 121.223 0.112 0.000 2.599 177 L HA 0.549 4.892 4.340 0.005 0.000 0.241 177 L C -0.704 176.173 176.870 0.011 0.000 1.207 177 L CA -0.093 54.788 54.840 0.068 0.000 0.987 177 L CB -0.109 42.007 42.059 0.095 0.000 1.318 177 L HN -0.015 nan 8.230 nan 0.000 0.458 178 R N 0.084 120.581 120.500 -0.004 0.000 2.720 178 R HA 0.610 4.953 4.340 0.005 0.000 0.272 178 R C 0.437 176.724 176.300 -0.021 0.000 0.991 178 R CA -0.508 55.580 56.100 -0.021 0.000 1.010 178 R CB 1.572 31.858 30.300 -0.024 0.000 1.141 178 R HN 0.472 nan 8.270 nan 0.000 0.494 179 S N 0.123 115.806 115.700 -0.029 0.000 3.228 179 S HA -0.089 4.384 4.470 0.005 0.000 0.282 179 S C 0.603 175.180 174.600 -0.037 0.000 1.286 179 S CA 1.095 59.279 58.200 -0.027 0.000 1.066 179 S CB -0.693 62.498 63.200 -0.015 0.000 1.277 179 S HN 0.586 nan 8.310 nan 0.000 0.661 180 K N 0.611 120.978 120.400 -0.054 0.000 2.417 180 K HA 0.320 4.642 4.320 0.005 0.000 0.196 180 K C 0.938 177.476 176.600 -0.105 0.000 1.023 180 K CA -0.047 56.196 56.287 -0.073 0.000 1.122 180 K CB -0.079 32.368 32.500 -0.090 0.000 0.850 180 K HN 0.376 nan 8.250 nan 0.000 0.521 181 R N 0.215 120.653 120.500 -0.103 0.000 3.610 181 R HA -0.186 4.157 4.340 0.005 0.000 0.274 181 R C 0.839 177.030 176.300 -0.182 0.000 1.123 181 R CA 0.268 56.288 56.100 -0.133 0.000 0.747 181 R CB -2.075 28.166 30.300 -0.098 0.000 1.149 181 R HN 0.223 nan 8.270 nan 0.000 0.471 182 L N -1.532 119.576 121.223 -0.190 0.000 2.375 182 L HA 0.062 4.405 4.340 0.005 0.000 0.215 182 L C 1.612 178.350 176.870 -0.221 0.000 1.108 182 L CA 1.791 56.497 54.840 -0.224 0.000 0.830 182 L CB 0.034 41.930 42.059 -0.271 0.000 0.959 182 L HN 0.290 nan 8.230 nan 0.000 0.457 183 T N 0.409 114.828 114.554 -0.225 0.000 2.652 183 T HA -0.118 4.234 4.350 0.005 0.000 0.267 183 T C -0.456 173.991 174.700 -0.422 0.000 1.039 183 T CA 1.710 63.661 62.100 -0.248 0.000 1.153 183 T CB -1.328 67.422 68.868 -0.196 0.000 0.863 183 T HN 0.231 nan 8.240 nan 0.000 0.428 184 P HA -0.097 nan 4.420 nan 0.000 0.217 184 P C 1.703 178.685 177.300 -0.531 0.000 1.158 184 P CA 0.778 63.189 63.100 -1.149 0.000 0.887 184 P CB -0.310 30.803 31.700 -0.978 0.000 0.792 185 V N -1.165 118.588 119.914 -0.268 0.000 2.407 185 V HA -0.217 3.905 4.120 0.005 0.000 0.248 185 V C 2.457 178.587 176.094 0.060 0.000 1.055 185 V CA 1.570 63.838 62.300 -0.054 0.000 1.049 185 V CB -1.211 30.605 31.823 -0.013 0.000 0.662 185 V HN 0.061 nan 8.190 nan 0.000 0.455 186 L N -0.954 120.272 121.223 0.005 0.000 2.046 186 L HA -0.181 4.161 4.340 0.005 0.000 0.208 186 L C 2.307 179.120 176.870 -0.096 0.000 1.077 186 L CA 1.488 56.366 54.840 0.063 0.000 0.747 186 L CB -0.469 41.580 42.059 -0.017 0.000 0.896 186 L HN 0.231 nan 8.230 nan 0.000 0.432 187 I N -0.398 120.056 120.570 -0.193 0.000 2.202 187 I HA -0.269 3.904 4.170 0.005 0.000 0.242 187 I C 2.444 178.442 176.117 -0.199 0.000 1.091 187 I CA 1.514 62.676 61.300 -0.228 0.000 1.368 187 I CB -0.321 37.523 38.000 -0.261 0.000 1.058 187 I HN 0.079 nan 8.210 nan 0.000 0.410 188 K N -0.090 120.242 120.400 -0.114 0.000 2.063 188 K HA -0.260 4.063 4.320 0.005 0.000 0.208 188 K C 2.130 178.629 176.600 -0.168 0.000 1.048 188 K CA 1.691 57.931 56.287 -0.078 0.000 0.928 188 K CB -0.198 32.301 32.500 -0.000 0.000 0.713 188 K HN 0.144 nan 8.250 nan 0.000 0.442 189 E N 1.257 121.327 120.200 -0.217 0.000 2.110 189 E HA -0.177 4.176 4.350 0.005 0.000 0.193 189 E C 1.705 178.063 176.600 -0.404 0.000 0.988 189 E CA 0.922 57.082 56.400 -0.400 0.000 0.804 189 E CB -0.120 29.113 29.700 -0.778 0.000 0.745 189 E HN 0.183 nan 8.360 nan 0.000 0.458 190 I N 0.082 120.434 120.570 -0.363 0.000 2.500 190 I HA -0.140 4.033 4.170 0.005 0.000 0.252 190 I C 1.804 177.652 176.117 -0.448 0.000 1.142 190 I CA 1.334 62.387 61.300 -0.412 0.000 1.451 190 I CB -0.580 37.186 38.000 -0.389 0.000 1.093 190 I HN 0.076 nan 8.210 nan 0.000 0.430 191 T N 0.845 115.165 114.554 -0.390 0.000 2.720 191 T HA -0.228 4.125 4.350 0.005 0.000 0.268 191 T C 2.078 176.596 174.700 -0.302 0.000 1.037 191 T CA 1.690 63.570 62.100 -0.367 0.000 1.144 191 T CB -0.338 68.372 68.868 -0.264 0.000 0.864 191 T HN 0.356 nan 8.240 nan 0.000 0.444 192 R N 1.028 121.373 120.500 -0.257 0.000 2.070 192 R HA -0.025 4.318 4.340 0.005 0.000 0.233 192 R C 2.536 178.688 176.300 -0.247 0.000 1.137 192 R CA 1.282 57.250 56.100 -0.219 0.000 0.945 192 R CB -0.097 30.084 30.300 -0.197 0.000 0.845 192 R HN 0.293 nan 8.270 nan 0.000 0.430 193 R N -0.123 120.207 120.500 -0.282 0.000 2.237 193 R HA -0.046 4.297 4.340 0.005 0.000 0.219 193 R C 2.056 178.232 176.300 -0.208 0.000 1.080 193 R CA 0.843 56.819 56.100 -0.207 0.000 0.995 193 R CB 0.086 30.265 30.300 -0.202 0.000 0.875 193 R HN 0.181 nan 8.270 nan 0.000 0.462 194 V N 0.766 120.418 119.914 -0.436 0.000 2.575 194 V HA -0.107 4.016 4.120 0.005 0.000 0.242 194 V C 1.555 177.383 176.094 -0.444 0.000 1.045 194 V CA 1.303 63.293 62.300 -0.518 0.000 1.065 194 V CB -0.329 31.058 31.823 -0.726 0.000 0.717 194 V HN 0.354 nan 8.190 nan 0.000 0.467 195 N N -0.018 118.357 118.700 -0.542 0.000 2.166 195 N HA -0.181 4.562 4.740 0.005 0.000 0.186 195 N C 1.809 176.902 175.510 -0.693 0.000 1.019 195 N CA 0.826 53.329 53.050 -0.911 0.000 0.856 195 N CB -0.061 38.028 38.487 -0.664 0.000 0.993 195 N HN 0.227 nan 8.380 nan 0.000 0.426 196 K N 0.629 120.838 120.400 -0.319 0.000 2.209 196 K HA -0.023 4.300 4.320 0.005 0.000 0.204 196 K C 0.980 177.523 176.600 -0.096 0.000 1.048 196 K CA 0.645 56.844 56.287 -0.147 0.000 0.940 196 K CB -0.202 32.249 32.500 -0.082 0.000 0.729 196 K HN 0.300 nan 8.250 nan 0.000 0.451 197 C N 1.149 120.396 119.300 -0.090 0.000 2.480 197 C HA 0.104 4.567 4.460 0.005 0.000 0.317 197 C C 0.224 175.183 174.990 -0.050 0.000 1.300 197 C CA -0.790 58.223 59.018 -0.008 0.000 1.706 197 C CB -1.541 26.291 27.740 0.152 0.000 1.840 197 C HN 0.502 nan 8.230 nan 0.000 0.596 198 D N 0.596 120.894 120.400 -0.171 0.000 2.699 198 D HA -0.183 4.460 4.640 0.005 0.000 0.239 198 D C -0.497 175.709 176.300 -0.156 0.000 1.136 198 D CA 0.653 54.630 54.000 -0.039 0.000 0.668 198 D CB -1.015 39.925 40.800 0.235 0.000 1.060 198 D HN 0.564 nan 8.370 nan 0.000 0.429 199 I N -0.315 119.878 120.570 -0.627 0.000 2.498 199 I HA 0.378 4.550 4.170 0.005 0.000 0.290 199 I C -0.023 175.693 176.117 -0.668 0.000 1.032 199 I CA -0.661 60.428 61.300 -0.351 0.000 1.073 199 I CB 1.477 39.431 38.000 -0.077 0.000 1.251 199 I HN 0.077 nan 8.210 nan 0.000 0.426 200 W N 4.296 125.572 121.300 -0.041 0.000 2.252 200 W HA 0.334 4.998 4.660 0.005 0.000 0.338 200 W C 0.144 176.379 176.519 -0.474 0.000 0.914 200 W CA -0.183 57.025 57.345 -0.229 0.000 1.754 200 W CB 0.272 29.559 29.460 -0.288 0.000 1.135 200 W HN 0.347 nan 8.180 nan 0.000 0.531 201 H N -0.069 119.205 119.070 0.340 0.000 2.985 201 H HA 0.824 5.383 4.556 0.005 0.000 0.360 201 H C -0.766 174.723 175.328 0.267 0.000 1.221 201 H CA -1.092 55.185 56.048 0.383 0.000 1.121 201 H CB 1.796 31.730 29.762 0.287 0.000 1.854 201 H HN -0.186 nan 8.280 nan 0.000 0.551 202 A N 1.453 124.564 122.820 0.484 0.000 2.547 202 A HA 0.451 4.774 4.320 0.005 0.000 0.297 202 A C -1.746 176.094 177.584 0.425 0.000 1.056 202 A CA -0.604 51.622 52.037 0.314 0.000 0.688 202 A CB 1.973 21.037 19.000 0.107 0.000 1.282 202 A HN 0.403 nan 8.150 nan 0.000 0.400 203 L N 3.070 124.483 121.223 0.317 0.000 2.265 203 L HA 0.778 5.121 4.340 0.005 0.000 0.289 203 L C -1.158 175.931 176.870 0.365 0.000 1.033 203 L CA -0.204 54.821 54.840 0.309 0.000 0.814 203 L CB 0.499 42.688 42.059 0.216 0.000 1.203 203 L HN 0.712 nan 8.230 nan 0.000 0.423 204 Y N 1.611 122.041 120.300 0.216 0.000 2.477 204 Y HA 0.863 5.415 4.550 0.004 0.000 0.347 204 Y C -0.645 175.386 175.900 0.218 0.000 0.981 204 Y CA -1.147 57.066 58.100 0.188 0.000 1.033 204 Y CB 1.179 39.748 38.460 0.181 0.000 1.245 204 Y HN 0.610 nan 8.280 nan 0.000 0.455 205 T N 0.635 115.275 114.554 0.144 0.000 2.848 205 T HA 0.958 5.311 4.350 0.005 0.000 0.285 205 T C -0.638 174.122 174.700 0.100 0.000 0.995 205 T CA -0.324 61.745 62.100 -0.052 0.000 0.970 205 T CB 1.415 70.091 68.868 -0.320 0.000 0.976 205 T HN 1.363 nan 8.240 nan 0.000 0.441 206 A N 1.644 124.557 122.820 0.155 0.000 2.527 206 A HA 0.911 5.234 4.320 0.005 0.000 0.293 206 A C 1.080 178.771 177.584 0.179 0.000 1.117 206 A CA -0.497 51.670 52.037 0.216 0.000 0.723 206 A CB 1.140 20.317 19.000 0.296 0.000 1.313 206 A HN 1.109 nan 8.150 nan 0.000 0.411 207 G N -0.111 108.810 108.800 0.202 0.000 2.453 207 G HA2 0.264 4.227 3.960 0.005 0.000 0.215 207 G HA3 0.264 4.227 3.960 0.005 0.000 0.215 207 G C 0.498 175.523 174.900 0.209 0.000 1.147 207 G CA 0.464 45.697 45.100 0.221 0.000 0.802 207 G HN 0.547 nan 8.290 nan 0.000 0.535 208 I N 1.068 121.757 120.570 0.198 0.000 2.754 208 I HA 0.097 4.270 4.170 0.005 0.000 0.285 208 I C 0.283 176.533 176.117 0.221 0.000 1.166 208 I CA -0.073 61.337 61.300 0.183 0.000 1.417 208 I CB 1.680 39.774 38.000 0.157 0.000 1.382 208 I HN -0.219 nan 8.210 nan 0.000 0.588 209 V N 7.331 127.364 119.914 0.197 0.000 2.455 209 V HA 0.294 4.417 4.120 0.005 0.000 0.273 209 V C 0.266 176.510 176.094 0.250 0.000 1.045 209 V CA -0.142 62.301 62.300 0.237 0.000 0.976 209 V CB 0.251 32.169 31.823 0.159 0.000 0.993 209 V HN 0.436 nan 8.190 nan 0.000 0.475 210 L N 6.314 127.673 121.223 0.226 0.000 2.303 210 L HA 0.594 4.937 4.340 0.005 0.000 0.256 210 L C -2.456 174.372 176.870 -0.070 0.000 1.034 210 L CA -2.155 52.656 54.840 -0.048 0.000 0.832 210 L CB 3.100 44.786 42.059 -0.622 0.000 1.403 210 L HN 0.365 nan 8.230 nan 0.000 0.419 211 P HA 0.176 nan 4.420 nan 0.000 0.270 211 P C -0.230 176.762 177.300 -0.515 0.000 1.242 211 P CA 0.361 62.942 63.100 -0.866 0.000 0.768 211 P CB 1.193 32.447 31.700 -0.743 0.000 0.820 212 A N 3.389 126.000 122.820 -0.348 0.000 5.016 212 A HA -0.019 4.304 4.320 0.005 0.000 0.118 212 A C -2.470 175.222 177.584 0.180 0.000 1.265 212 A CA -0.665 51.337 52.037 -0.059 0.000 1.241 212 A CB -2.650 16.329 19.000 -0.035 0.000 0.685 212 A HN 0.346 nan 8.150 nan 0.000 0.606 213 P HA 0.272 nan 4.420 nan 0.000 0.260 213 P C 1.242 178.511 177.300 -0.052 0.000 1.207 213 P CA 0.521 63.581 63.100 -0.068 0.000 0.780 213 P CB 1.019 32.717 31.700 -0.004 0.000 0.789 214 V N 2.208 122.071 119.914 -0.085 0.000 2.407 214 V HA -0.069 4.054 4.120 0.005 0.000 0.245 214 V C 1.187 177.252 176.094 -0.049 0.000 1.041 214 V CA 1.852 64.134 62.300 -0.030 0.000 1.040 214 V CB -0.031 31.792 31.823 0.000 0.000 0.671 214 V HN 0.575 nan 8.190 nan 0.000 0.455 215 S N -2.042 113.622 115.700 -0.059 0.000 2.638 215 S HA 0.600 5.073 4.470 0.005 0.000 0.274 215 S C -0.979 173.665 174.600 0.073 0.000 1.157 215 S CA -0.416 57.758 58.200 -0.045 0.000 0.826 215 S CB 2.384 65.475 63.200 -0.181 0.000 1.139 215 S HN 0.280 nan 8.310 nan 0.000 0.474 216 T N 1.822 116.424 114.554 0.079 0.000 2.937 216 T HA 0.511 4.864 4.350 0.005 0.000 0.297 216 T C -0.556 174.252 174.700 0.180 0.000 0.991 216 T CA -0.436 61.752 62.100 0.146 0.000 0.990 216 T CB 0.563 69.449 68.868 0.030 0.000 0.991 216 T HN 0.678 nan 8.240 nan 0.000 0.440 217 C N 1.944 121.418 119.300 0.290 0.000 2.548 217 C HA 0.856 5.319 4.460 0.005 0.000 0.412 217 C C 0.428 175.497 174.990 0.132 0.000 1.588 217 C CA -0.809 58.318 59.018 0.181 0.000 1.861 217 C CB 0.988 28.855 27.740 0.212 0.000 1.983 217 C HN 0.983 nan 8.230 nan 0.000 0.497 218 R N -0.459 120.025 120.500 -0.026 0.000 2.548 218 R HA 0.413 4.756 4.340 0.005 0.000 0.280 218 R C -1.866 174.300 176.300 -0.222 0.000 1.061 218 R CA -0.364 55.635 56.100 -0.168 0.000 0.915 218 R CB 0.616 30.827 30.300 -0.149 0.000 1.210 218 R HN 0.768 nan 8.270 nan 0.000 0.442 219 Y N 1.852 122.057 120.300 -0.159 0.000 2.457 219 Y HA 0.159 4.713 4.550 0.006 0.000 0.341 219 Y C 0.725 176.447 175.900 -0.297 0.000 1.240 219 Y CA 0.860 58.852 58.100 -0.179 0.000 1.437 219 Y CB 1.310 39.676 38.460 -0.158 0.000 1.328 219 Y HN 0.605 nan 8.280 nan 0.000 0.588 220 T N -0.326 114.157 114.554 -0.118 0.000 2.912 220 T HA 0.412 4.765 4.350 0.005 0.000 0.299 220 T C -1.309 173.257 174.700 -0.223 0.000 1.052 220 T CA -1.177 60.816 62.100 -0.178 0.000 0.996 220 T CB 1.284 70.177 68.868 0.041 0.000 1.070 220 T HN 0.504 nan 8.240 nan 0.000 0.465 221 H N 1.779 120.906 119.070 0.096 0.000 2.466 221 H HA 0.542 5.101 4.556 0.005 0.000 0.338 221 H C -0.328 174.928 175.328 -0.119 0.000 1.091 221 H CA -0.824 55.214 56.048 -0.018 0.000 1.207 221 H CB 1.649 31.377 29.762 -0.056 0.000 1.466 221 H HN 0.331 nan 8.280 nan 0.000 0.493 222 R N 3.582 123.960 120.500 -0.204 0.000 2.360 222 R HA 0.301 4.644 4.340 0.005 0.000 0.318 222 R C -2.983 173.179 176.300 -0.229 0.000 0.950 222 R CA -2.076 53.745 56.100 -0.465 0.000 0.837 222 R CB 1.329 30.912 30.300 -1.195 0.000 1.165 222 R HN 0.402 nan 8.270 nan 0.000 0.458 223 P HA 0.170 nan 4.420 nan 0.000 0.276 223 P C 0.287 177.517 177.300 -0.116 0.000 1.264 223 P CA -0.044 63.013 63.100 -0.073 0.000 0.769 223 P CB 0.599 32.357 31.700 0.097 0.000 0.840 224 L N 1.769 122.894 121.223 -0.162 0.000 2.554 224 L HA 0.243 4.586 4.340 0.005 0.000 0.225 224 L C 0.839 177.620 176.870 -0.148 0.000 1.104 224 L CA 0.581 55.302 54.840 -0.199 0.000 0.866 224 L CB -0.054 41.838 42.059 -0.278 0.000 1.047 224 L HN 0.373 nan 8.230 nan 0.000 0.468 225 N N -0.961 117.673 118.700 -0.110 0.000 2.839 225 N HA -0.020 4.722 4.740 0.005 0.000 0.230 225 N C -0.114 175.379 175.510 -0.029 0.000 1.388 225 N CA -0.489 52.515 53.050 -0.076 0.000 0.747 225 N CB 0.209 38.610 38.487 -0.143 0.000 1.411 225 N HN 0.133 nan 8.380 nan 0.000 0.556 226 W N 3.427 124.661 121.300 -0.110 0.000 2.335 226 W HA -0.158 4.503 4.660 0.002 0.000 0.311 226 W C 2.104 178.601 176.519 -0.037 0.000 1.213 226 W CA 2.081 59.378 57.345 -0.080 0.000 1.274 226 W CB 0.231 29.638 29.460 -0.087 0.000 1.148 226 W HN 0.485 nan 8.180 nan 0.000 0.498 227 K N 1.131 121.678 120.400 0.245 0.000 2.015 227 K HA -0.292 4.030 4.320 0.005 0.000 0.216 227 K C 2.077 178.672 176.600 -0.008 0.000 1.052 227 K CA 2.543 58.932 56.287 0.170 0.000 0.937 227 K CB -0.870 31.731 32.500 0.168 0.000 0.719 227 K HN 0.111 nan 8.250 nan 0.000 0.446 228 K N -0.066 120.264 120.400 -0.117 0.000 2.063 228 K HA -0.127 4.196 4.320 0.005 0.000 0.208 228 K C 2.229 178.592 176.600 -0.394 0.000 1.048 228 K CA 1.652 57.723 56.287 -0.360 0.000 0.928 228 K CB -0.222 31.937 32.500 -0.567 0.000 0.713 228 K HN 0.192 nan 8.250 nan 0.000 0.442 229 L N -0.041 120.960 121.223 -0.370 0.000 2.046 229 L HA -0.221 4.122 4.340 0.005 0.000 0.208 229 L C 2.412 179.070 176.870 -0.353 0.000 1.077 229 L CA 1.513 56.127 54.840 -0.376 0.000 0.747 229 L CB -0.441 41.391 42.059 -0.379 0.000 0.896 229 L HN 0.296 nan 8.230 nan 0.000 0.432 230 Y N 0.501 120.401 120.300 -0.667 0.000 2.145 230 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 230 Y C 2.510 178.239 175.900 -0.284 0.000 1.145 230 Y CA 1.442 59.155 58.100 -0.644 0.000 1.148 230 Y CB 0.164 38.011 38.460 -1.021 0.000 0.981 230 Y HN 0.114 nan 8.280 nan 0.000 0.507 231 E N -0.366 119.756 120.200 -0.131 0.000 2.472 231 E HA -0.081 4.272 4.350 0.005 0.000 0.200 231 E C 1.561 178.135 176.600 -0.044 0.000 1.046 231 E CA 0.692 57.066 56.400 -0.044 0.000 0.871 231 E CB 0.175 30.002 29.700 0.212 0.000 0.806 231 E HN 0.371 nan 8.360 nan 0.000 0.533 232 V N 0.815 120.657 119.914 -0.119 0.000 3.578 232 V HA -0.028 4.095 4.120 0.005 0.000 0.290 232 V C -0.117 175.972 176.094 -0.007 0.000 1.376 232 V CA 0.075 62.327 62.300 -0.080 0.000 1.083 232 V CB -0.184 31.491 31.823 -0.246 0.000 0.911 232 V HN 0.102 nan 8.190 nan 0.000 0.433 233 D N -0.592 119.731 120.400 -0.128 0.000 2.870 233 D HA -0.233 4.410 4.640 0.005 0.000 0.228 233 D C 0.552 176.803 176.300 -0.082 0.000 1.147 233 D CA 0.810 54.717 54.000 -0.155 0.000 0.757 233 D CB -1.275 39.452 40.800 -0.121 0.000 1.091 233 D HN 0.467 nan 8.370 nan 0.000 0.429 234 F N -0.074 119.681 119.950 -0.324 0.000 2.746 234 F HA 0.154 4.690 4.527 0.015 0.000 0.297 234 F C 1.449 177.042 175.800 -0.345 0.000 1.113 234 F CA 0.665 58.458 58.000 -0.346 0.000 1.367 234 F CB 1.062 39.840 39.000 -0.369 0.000 1.111 234 F HN -0.114 nan 8.300 nan 0.000 0.590 235 T N -1.004 113.436 114.554 -0.190 0.000 2.932 235 T HA 0.615 4.968 4.350 0.005 0.000 0.318 235 T C -0.217 174.448 174.700 -0.058 0.000 1.265 235 T CA -0.501 61.492 62.100 -0.178 0.000 1.036 235 T CB 1.128 69.842 68.868 -0.257 0.000 1.209 235 T HN 0.115 nan 8.240 nan 0.000 0.484 236 G N 1.595 110.441 108.800 0.077 0.000 2.488 236 G HA2 0.655 4.618 3.960 0.005 0.000 0.318 236 G HA3 0.655 4.618 3.960 0.005 0.000 0.318 236 G C -1.118 174.036 174.900 0.423 0.000 1.188 236 G CA -0.730 44.505 45.100 0.225 0.000 0.944 236 G HN 0.807 nan 8.290 nan 0.000 0.495 237 L N 1.464 122.955 121.223 0.447 0.000 2.277 237 L HA 0.457 4.799 4.340 0.005 0.000 0.284 237 L C -1.965 175.013 176.870 0.181 0.000 1.028 237 L CA -1.527 53.514 54.840 0.336 0.000 0.835 237 L CB 1.276 43.505 42.059 0.283 0.000 1.215 237 L HN 0.257 nan 8.230 nan 0.000 0.425 238 P HA 0.090 nan 4.420 nan 0.000 0.269 238 P C -1.139 176.243 177.300 0.137 0.000 1.217 238 P CA -0.240 62.892 63.100 0.055 0.000 0.783 238 P CB 0.374 32.007 31.700 -0.112 0.000 0.898 239 D N 0.558 121.038 120.400 0.133 0.000 2.525 239 D HA 0.258 4.901 4.640 0.005 0.000 0.235 239 D C 1.289 177.683 176.300 0.155 0.000 1.137 239 D CA 1.463 55.536 54.000 0.122 0.000 0.868 239 D CB -0.244 40.606 40.800 0.084 0.000 1.180 239 D HN 0.673 nan 8.370 nan 0.000 0.465 240 G N 2.153 110.992 108.800 0.066 0.000 2.366 240 G HA2 -0.244 3.718 3.960 0.005 0.000 0.299 240 G HA3 -0.244 3.718 3.960 0.005 0.000 0.299 240 G C -0.328 174.473 174.900 -0.165 0.000 1.020 240 G CA 0.122 45.201 45.100 -0.035 0.000 1.026 240 G HN 0.679 nan 8.290 nan 0.000 0.512 241 H N -0.352 118.689 119.070 -0.048 0.000 2.840 241 H HA 0.316 4.874 4.556 0.004 0.000 0.340 241 H C -0.035 175.223 175.328 -0.116 0.000 1.004 241 H CA -0.354 55.638 56.048 -0.094 0.000 1.288 241 H CB 1.707 31.401 29.762 -0.114 0.000 1.607 241 H HN 0.174 nan 8.280 nan 0.000 0.522 242 T N 2.151 116.670 114.554 -0.058 0.000 2.919 242 T HA -0.048 4.305 4.350 0.005 0.000 0.302 242 T C 1.614 176.217 174.700 -0.160 0.000 1.031 242 T CA -0.125 61.925 62.100 -0.084 0.000 1.127 242 T CB 1.168 69.985 68.868 -0.085 0.000 0.952 242 T HN 0.670 nan 8.240 nan 0.000 0.540 243 E N 1.847 121.956 120.200 -0.153 0.000 2.169 243 E HA -0.289 4.064 4.350 0.005 0.000 0.202 243 E C 1.962 178.384 176.600 -0.296 0.000 1.016 243 E CA 2.055 58.318 56.400 -0.227 0.000 0.817 243 E CB 0.098 29.761 29.700 -0.062 0.000 0.736 243 E HN 0.868 nan 8.360 nan 0.000 0.462 244 E N -0.207 119.882 120.200 -0.185 0.000 2.158 244 E HA -0.180 4.173 4.350 0.005 0.000 0.191 244 E C 1.426 177.898 176.600 -0.214 0.000 0.982 244 E CA 1.100 57.402 56.400 -0.163 0.000 0.823 244 E CB -0.077 29.567 29.700 -0.094 0.000 0.766 244 E HN 0.200 nan 8.360 nan 0.000 0.468 245 D N 1.117 121.386 120.400 -0.219 0.000 2.123 245 D HA -0.166 4.477 4.640 0.005 0.000 0.196 245 D C 1.979 178.095 176.300 -0.307 0.000 0.992 245 D CA 1.371 55.257 54.000 -0.190 0.000 0.833 245 D CB -0.125 40.621 40.800 -0.089 0.000 0.954 245 D HN 0.288 nan 8.370 nan 0.000 0.455 246 M N 0.098 119.351 119.600 -0.578 0.000 2.156 246 M HA -0.065 4.418 4.480 0.005 0.000 0.264 246 M C 2.211 178.090 176.300 -0.702 0.000 1.067 246 M CA 0.679 55.397 55.300 -0.970 0.000 1.131 246 M CB -0.637 30.626 32.600 -2.229 0.000 1.368 246 M HN 0.027 nan 8.290 nan 0.000 0.416 247 I N 0.881 121.166 120.570 -0.475 0.000 2.151 247 I HA -0.242 3.931 4.170 0.005 0.000 0.243 247 I C 2.661 178.694 176.117 -0.141 0.000 1.080 247 I CA 1.814 63.013 61.300 -0.168 0.000 1.339 247 I CB -1.735 36.218 38.000 -0.079 0.000 1.039 247 I HN 0.193 nan 8.210 nan 0.000 0.409 248 A N 0.441 123.165 122.820 -0.159 0.000 1.897 248 A HA -0.222 4.101 4.320 0.005 0.000 0.215 248 A C 2.305 179.823 177.584 -0.110 0.000 1.181 248 A CA 1.674 53.644 52.037 -0.113 0.000 0.620 248 A CB -0.606 18.333 19.000 -0.101 0.000 0.821 248 A HN 0.451 nan 8.150 nan 0.000 0.443 249 E N 1.096 121.204 120.200 -0.154 0.000 2.070 249 E HA -0.193 4.160 4.350 0.005 0.000 0.197 249 E C 1.311 177.856 176.600 -0.093 0.000 1.004 249 E CA 1.937 58.260 56.400 -0.129 0.000 0.805 249 E CB -0.256 29.336 29.700 -0.181 0.000 0.744 249 E HN 0.662 nan 8.360 nan 0.000 0.451 250 N N 0.100 118.738 118.700 -0.103 0.000 2.270 250 N HA 0.118 4.861 4.740 0.005 0.000 0.198 250 N C -0.663 174.817 175.510 -0.050 0.000 1.117 250 N CA 0.500 53.515 53.050 -0.059 0.000 0.845 250 N CB 0.590 39.057 38.487 -0.033 0.000 0.980 250 N HN 0.129 nan 8.380 nan 0.000 0.486 251 A N 1.649 124.439 122.820 -0.051 0.000 2.500 251 A HA 0.143 4.466 4.320 0.005 0.000 0.285 251 A C 0.138 177.698 177.584 -0.040 0.000 1.183 251 A CA 0.005 52.013 52.037 -0.048 0.000 0.851 251 A CB -0.322 18.651 19.000 -0.047 0.000 1.091 251 A HN 0.089 nan 8.150 nan 0.000 0.521 252 L N 4.315 125.491 121.223 -0.078 0.000 2.395 252 L HA 0.426 4.769 4.340 0.005 0.000 0.269 252 L C -1.600 175.205 176.870 -0.108 0.000 1.133 252 L CA -1.551 53.218 54.840 -0.118 0.000 0.812 252 L CB 0.042 41.962 42.059 -0.232 0.000 1.125 252 L HN 0.471 nan 8.230 nan 0.000 0.452 253 P HA 0.173 nan 4.420 nan 0.000 0.271 253 P C -0.134 177.091 177.300 -0.125 0.000 1.244 253 P CA -0.213 62.836 63.100 -0.086 0.000 0.793 253 P CB 0.578 32.248 31.700 -0.051 0.000 0.984 254 A N 0.887 123.651 122.820 -0.093 0.000 1.903 254 A HA 0.006 4.329 4.320 0.005 0.000 0.213 254 A C 0.591 178.113 177.584 -0.104 0.000 1.185 254 A CA 1.289 53.268 52.037 -0.096 0.000 0.628 254 A CB -0.337 18.623 19.000 -0.066 0.000 0.830 254 A HN 0.523 nan 8.150 nan 0.000 0.446 255 K N 0.585 120.933 120.400 -0.087 0.000 2.203 255 K HA 0.452 4.775 4.320 0.005 0.000 0.251 255 K C -0.304 176.242 176.600 -0.090 0.000 0.944 255 K CA -0.241 55.999 56.287 -0.079 0.000 0.829 255 K CB 1.575 34.047 32.500 -0.047 0.000 1.125 255 K HN 0.317 nan 8.250 nan 0.000 0.430 256 T N -0.844 113.655 114.554 -0.091 0.000 2.903 256 T HA 0.090 4.443 4.350 0.005 0.000 0.314 256 T C 0.697 175.378 174.700 -0.032 0.000 1.078 256 T CA -0.182 61.868 62.100 -0.084 0.000 1.114 256 T CB 0.890 69.714 68.868 -0.073 0.000 0.987 256 T HN 0.550 nan 8.240 nan 0.000 0.548 257 K N -0.015 120.381 120.400 -0.005 0.000 2.399 257 K HA 0.106 4.429 4.320 0.005 0.000 0.196 257 K C 0.670 177.290 176.600 0.032 0.000 1.103 257 K CA 0.156 56.459 56.287 0.026 0.000 0.986 257 K CB 0.516 33.054 32.500 0.064 0.000 0.952 257 K HN 0.873 nan 8.250 nan 0.000 0.541 258 T N 0.179 114.756 114.554 0.039 0.000 2.749 258 T HA 0.497 4.850 4.350 0.005 0.000 0.295 258 T C 0.128 174.856 174.700 0.047 0.000 0.936 258 T CA -0.828 61.301 62.100 0.049 0.000 1.060 258 T CB 1.495 70.403 68.868 0.068 0.000 0.904 258 T HN 0.099 nan 8.240 nan 0.000 0.500 259 A N 2.549 125.393 122.820 0.040 0.000 2.520 259 A HA 0.574 4.897 4.320 0.005 0.000 0.245 259 A C 1.600 179.210 177.584 0.043 0.000 1.072 259 A CA 0.154 52.213 52.037 0.036 0.000 0.761 259 A CB -0.979 18.039 19.000 0.030 0.000 1.004 259 A HN 2.180 nan 8.150 nan 0.000 0.499 260 G N 1.285 110.110 108.800 0.041 0.000 2.232 260 G HA2 -0.182 3.780 3.960 0.005 0.000 0.226 260 G HA3 -0.182 3.780 3.960 0.005 0.000 0.226 260 G C 0.285 175.216 174.900 0.052 0.000 0.996 260 G CA 0.011 45.137 45.100 0.044 0.000 0.626 260 G HN 0.826 nan 8.290 nan 0.000 0.509 261 L N 1.626 122.883 121.223 0.058 0.000 2.578 261 L HA 0.399 4.741 4.340 0.005 0.000 0.279 261 L C 1.164 178.074 176.870 0.068 0.000 1.227 261 L CA 0.951 55.830 54.840 0.066 0.000 0.900 261 L CB 0.291 42.389 42.059 0.064 0.000 1.144 261 L HN 0.691 nan 8.230 nan 0.000 0.496 262 R N 2.838 123.394 120.500 0.094 0.000 2.712 262 R HA 0.390 4.733 4.340 0.005 0.000 0.272 262 R C -1.530 174.875 176.300 0.175 0.000 1.032 262 R CA -1.271 54.901 56.100 0.122 0.000 0.874 262 R CB 0.826 31.171 30.300 0.075 0.000 1.256 262 R HN 0.260 nan 8.270 nan 0.000 0.468 263 K N 1.380 121.878 120.400 0.163 0.000 2.440 263 K HA 0.045 4.368 4.320 0.005 0.000 0.270 263 K C -0.204 176.375 176.600 -0.035 0.000 0.980 263 K CA -0.561 55.737 56.287 0.019 0.000 0.953 263 K CB 0.549 33.047 32.500 -0.004 0.000 0.925 263 K HN 0.532 nan 8.250 nan 0.000 0.497 264 L N 1.857 123.011 121.223 -0.115 0.000 2.360 264 L HA 0.141 4.484 4.340 0.005 0.000 0.276 264 L C -0.336 176.521 176.870 -0.022 0.000 1.121 264 L CA 0.604 55.417 54.840 -0.045 0.000 0.845 264 L CB 0.152 42.190 42.059 -0.036 0.000 1.143 264 L HN 0.565 nan 8.230 nan 0.000 0.452 265 K N 3.839 124.244 120.400 0.008 0.000 2.203 265 K HA 0.306 4.628 4.320 0.005 0.000 0.251 265 K C 0.622 177.241 176.600 0.032 0.000 0.944 265 K CA -0.678 55.618 56.287 0.015 0.000 0.829 265 K CB 1.505 34.015 32.500 0.017 0.000 1.125 265 K HN 0.566 nan 8.250 nan 0.000 0.430 266 K N 0.668 121.087 120.400 0.032 0.000 2.519 266 K HA -0.148 4.175 4.320 0.005 0.000 0.196 266 K C 0.337 176.960 176.600 0.039 0.000 1.041 266 K CA 1.362 57.676 56.287 0.044 0.000 0.954 266 K CB 0.088 32.611 32.500 0.038 0.000 0.774 266 K HN 0.425 nan 8.250 nan 0.000 0.480 267 E N 1.836 122.055 120.200 0.031 0.000 2.051 267 E HA -0.114 4.239 4.350 0.005 0.000 0.189 267 E C 1.444 178.063 176.600 0.031 0.000 0.979 267 E CA 1.290 57.707 56.400 0.027 0.000 0.803 267 E CB -0.075 29.639 29.700 0.023 0.000 0.761 267 E HN 0.363 nan 8.360 nan 0.000 0.451 268 D N 0.766 121.188 120.400 0.037 0.000 2.265 268 D HA -0.164 4.479 4.640 0.005 0.000 0.208 268 D C 1.868 178.195 176.300 0.044 0.000 0.977 268 D CA 0.588 54.611 54.000 0.039 0.000 0.871 268 D CB -0.246 40.578 40.800 0.040 0.000 0.925 268 D HN 0.201 nan 8.370 nan 0.000 0.485 269 I N 1.221 121.828 120.570 0.062 0.000 2.229 269 I HA -0.351 3.822 4.170 0.005 0.000 0.250 269 I C 1.579 177.698 176.117 0.003 0.000 1.096 269 I CA 1.557 62.906 61.300 0.081 0.000 1.358 269 I CB -0.071 37.989 38.000 0.100 0.000 1.047 269 I HN -0.096 nan 8.210 nan 0.000 0.422 270 D N -0.256 120.147 120.400 0.005 0.000 2.097 270 D HA -0.183 4.459 4.640 0.005 0.000 0.197 270 D C 2.264 178.590 176.300 0.043 0.000 0.984 270 D CA 1.035 55.042 54.000 0.012 0.000 0.826 270 D CB -0.099 40.708 40.800 0.013 0.000 0.973 270 D HN 0.407 nan 8.370 nan 0.000 0.460 271 Q N 0.108 119.929 119.800 0.035 0.000 2.119 271 Q HA -0.070 4.273 4.340 0.005 0.000 0.201 271 Q C 2.237 178.257 176.000 0.033 0.000 0.972 271 Q CA 0.867 56.696 55.803 0.042 0.000 0.847 271 Q CB 0.096 28.859 28.738 0.042 0.000 0.903 271 Q HN 0.220 nan 8.270 nan 0.000 0.433 272 V N 0.288 120.202 119.914 -0.000 0.000 2.453 272 V HA -0.193 3.930 4.120 0.005 0.000 0.247 272 V C 1.863 177.884 176.094 -0.121 0.000 1.048 272 V CA 1.351 63.615 62.300 -0.060 0.000 1.049 272 V CB -0.555 31.187 31.823 -0.134 0.000 0.672 272 V HN 0.260 nan 8.190 nan 0.000 0.457 273 F N 1.127 120.817 119.950 -0.433 0.000 2.216 273 F HA -0.107 4.422 4.527 0.004 0.000 0.300 273 F C 2.380 178.064 175.800 -0.194 0.000 1.085 273 F CA 1.429 59.070 58.000 -0.599 0.000 1.326 273 F CB -0.022 38.583 39.000 -0.659 0.000 1.027 273 F HN 0.125 nan 8.300 nan 0.000 0.497 274 E N 0.218 120.404 120.200 -0.024 0.000 2.015 274 E HA -0.215 4.137 4.350 0.005 0.000 0.191 274 E C 2.265 178.877 176.600 0.020 0.000 0.991 274 E CA 1.240 57.631 56.400 -0.016 0.000 0.802 274 E CB -1.168 28.564 29.700 0.053 0.000 0.759 274 E HN 0.392 nan 8.360 nan 0.000 0.447 275 L N 0.515 121.798 121.223 0.101 0.000 2.079 275 L HA -0.168 4.175 4.340 0.005 0.000 0.210 275 L C 2.258 179.298 176.870 0.284 0.000 1.081 275 L CA 1.444 56.421 54.840 0.228 0.000 0.752 275 L CB -0.500 41.659 42.059 0.167 0.000 0.896 275 L HN 0.060 nan 8.230 nan 0.000 0.433 276 F N 0.589 120.543 119.950 0.005 0.000 2.187 276 F HA -0.126 4.404 4.527 0.006 0.000 0.295 276 F C 2.446 178.268 175.800 0.035 0.000 1.091 276 F CA 1.853 59.887 58.000 0.057 0.000 1.308 276 F CB -0.298 38.691 39.000 -0.017 0.000 1.030 276 F HN 0.207 nan 8.300 nan 0.000 0.487 277 K N -0.260 119.963 120.400 -0.296 0.000 2.228 277 K HA -0.075 4.247 4.320 0.005 0.000 0.202 277 K C 2.248 178.695 176.600 -0.255 0.000 1.051 277 K CA 0.689 56.735 56.287 -0.402 0.000 0.960 277 K CB -0.366 31.844 32.500 -0.482 0.000 0.743 277 K HN 0.094 nan 8.250 nan 0.000 0.458 278 R N -0.136 120.276 120.500 -0.147 0.000 2.153 278 R HA -0.094 4.249 4.340 0.005 0.000 0.218 278 R C 1.652 177.847 176.300 -0.175 0.000 1.072 278 R CA 1.070 57.061 56.100 -0.181 0.000 0.990 278 R CB -0.202 29.997 30.300 -0.168 0.000 0.889 278 R HN 0.447 nan 8.270 nan 0.000 0.452 279 Y N 0.555 120.822 120.300 -0.055 0.000 2.301 279 Y HA 0.014 4.567 4.550 0.005 0.000 0.295 279 Y C 2.145 177.950 175.900 -0.158 0.000 1.119 279 Y CA 1.108 59.233 58.100 0.041 0.000 1.162 279 Y CB -0.033 38.587 38.460 0.265 0.000 1.046 279 Y HN -0.032 nan 8.280 nan 0.000 0.538 280 Q N 0.330 120.031 119.800 -0.165 0.000 2.541 280 Q HA -0.104 4.239 4.340 0.005 0.000 0.215 280 Q C 1.770 177.658 176.000 -0.186 0.000 0.977 280 Q CA 1.116 56.820 55.803 -0.166 0.000 0.934 280 Q CB -0.058 28.347 28.738 -0.556 0.000 0.988 280 Q HN 0.653 nan 8.270 nan 0.000 0.521 281 S N -0.279 115.243 115.700 -0.297 0.000 2.522 281 S HA -0.093 4.380 4.470 0.005 0.000 0.227 281 S C 1.658 176.071 174.600 -0.312 0.000 0.986 281 S CA 0.277 58.328 58.200 -0.248 0.000 0.929 281 S CB -0.174 62.889 63.200 -0.229 0.000 0.769 281 S HN 0.461 nan 8.310 nan 0.000 0.529 282 R N 0.470 120.630 120.500 -0.565 0.000 2.153 282 R HA 0.158 4.500 4.340 0.005 0.000 0.218 282 R C -0.066 175.920 176.300 -0.522 0.000 1.072 282 R CA 0.272 55.996 56.100 -0.626 0.000 0.990 282 R CB -0.593 29.168 30.300 -0.900 0.000 0.889 282 R HN 0.433 nan 8.270 nan 0.000 0.452 283 F N 1.779 121.637 119.950 -0.152 0.000 2.380 283 F HA 0.221 4.751 4.527 0.005 0.000 0.325 283 F C 1.302 177.062 175.800 -0.067 0.000 1.136 283 F CA -0.748 57.194 58.000 -0.097 0.000 1.171 283 F CB 1.024 39.970 39.000 -0.091 0.000 1.230 283 F HN -0.124 nan 8.300 nan 0.000 0.554 284 E N 0.468 120.753 120.200 0.143 0.000 2.476 284 E HA 0.118 4.471 4.350 0.005 0.000 0.199 284 E C -0.497 176.128 176.600 0.042 0.000 1.021 284 E CA 0.131 56.567 56.400 0.059 0.000 0.907 284 E CB 0.649 30.371 29.700 0.037 0.000 0.974 284 E HN 0.269 nan 8.360 nan 0.000 0.489 285 L N 1.998 123.251 121.223 0.050 0.000 2.462 285 L HA 0.385 4.728 4.340 0.005 0.000 0.255 285 L C -0.860 176.055 176.870 0.074 0.000 1.076 285 L CA -0.512 54.343 54.840 0.025 0.000 0.920 285 L CB 0.543 42.581 42.059 -0.035 0.000 1.214 285 L HN -0.045 nan 8.230 nan 0.000 0.472 286 I N -0.722 119.912 120.570 0.108 0.000 2.957 286 I HA 0.584 4.757 4.170 0.005 0.000 0.310 286 I C -0.663 175.568 176.117 0.190 0.000 1.063 286 I CA -0.885 60.526 61.300 0.184 0.000 1.033 286 I CB 1.881 39.989 38.000 0.180 0.000 1.230 286 I HN 0.496 nan 8.210 nan 0.000 0.447 287 Q N 3.464 123.440 119.800 0.293 0.000 2.303 287 Q HA 0.385 4.728 4.340 0.005 0.000 0.257 287 Q C -0.958 175.221 176.000 0.298 0.000 0.941 287 Q CA -0.861 55.077 55.803 0.226 0.000 0.931 287 Q CB 1.291 30.127 28.738 0.164 0.000 1.215 287 Q HN 0.586 nan 8.270 nan 0.000 0.437 288 I N 5.322 126.001 120.570 0.181 0.000 2.372 288 I HA 0.080 4.253 4.170 0.005 0.000 0.298 288 I C -0.071 176.208 176.117 0.271 0.000 1.137 288 I CA 0.203 61.633 61.300 0.216 0.000 1.314 288 I CB -1.217 36.861 38.000 0.130 0.000 1.444 288 I HN 0.562 nan 8.210 nan 0.000 0.541 289 F N 4.401 124.513 119.950 0.270 0.000 2.538 289 F HA 0.080 4.610 4.527 0.004 0.000 0.371 289 F C 1.592 177.698 175.800 0.512 0.000 1.087 289 F CA -0.039 58.213 58.000 0.420 0.000 1.250 289 F CB 0.865 40.256 39.000 0.653 0.000 1.110 289 F HN 0.483 nan 8.300 nan 0.000 0.570 290 T N 0.595 115.431 114.554 0.470 0.000 2.909 290 T HA 0.169 4.522 4.350 0.005 0.000 0.289 290 T C 1.059 175.881 174.700 0.202 0.000 1.005 290 T CA -0.976 61.325 62.100 0.335 0.000 1.084 290 T CB 1.436 70.394 68.868 0.150 0.000 0.975 290 T HN 0.747 nan 8.240 nan 0.000 0.509 291 K N 0.487 120.708 120.400 -0.299 0.000 2.362 291 K HA -0.184 4.139 4.320 0.005 0.000 0.202 291 K C 1.870 178.369 176.600 -0.168 0.000 1.045 291 K CA 1.522 57.358 56.287 -0.752 0.000 0.936 291 K CB 0.047 32.096 32.500 -0.751 0.000 0.747 291 K HN 0.860 nan 8.250 nan 0.000 0.467 292 E N 0.359 120.558 120.200 -0.002 0.000 2.099 292 E HA -0.105 4.248 4.350 0.005 0.000 0.191 292 E C 1.169 177.863 176.600 0.156 0.000 0.962 292 E CA 0.466 56.905 56.400 0.064 0.000 0.826 292 E CB 0.203 29.921 29.700 0.030 0.000 0.788 292 E HN 0.404 nan 8.360 nan 0.000 0.461 293 E N -0.328 119.979 120.200 0.178 0.000 2.512 293 E HA -0.107 4.245 4.350 0.005 0.000 0.195 293 E C 1.302 178.134 176.600 0.387 0.000 1.083 293 E CA 0.129 56.646 56.400 0.194 0.000 0.873 293 E CB -0.074 29.655 29.700 0.049 0.000 0.897 293 E HN 0.293 nan 8.360 nan 0.000 0.514 294 F N 1.622 121.762 119.950 0.315 0.000 2.453 294 F HA 0.136 4.667 4.527 0.006 0.000 0.284 294 F C 2.256 178.180 175.800 0.208 0.000 1.065 294 F CA 0.522 58.748 58.000 0.377 0.000 1.411 294 F CB 0.403 39.702 39.000 0.497 0.000 1.131 294 F HN -0.053 nan 8.300 nan 0.000 0.582 295 E N -0.529 119.926 120.200 0.425 0.000 2.118 295 E HA -0.358 3.995 4.350 0.005 0.000 0.195 295 E C 2.008 178.702 176.600 0.157 0.000 0.992 295 E CA 1.824 58.383 56.400 0.265 0.000 0.804 295 E CB -0.329 29.482 29.700 0.185 0.000 0.741 295 E HN 0.708 nan 8.360 nan 0.000 0.458 296 H N -0.067 119.043 119.070 0.067 0.000 2.326 296 H HA -0.009 4.550 4.556 0.006 0.000 0.301 296 H C 1.929 177.262 175.328 0.009 0.000 1.081 296 H CA 2.106 58.172 56.048 0.030 0.000 1.334 296 H CB -0.225 29.540 29.762 0.005 0.000 1.385 296 H HN 0.085 nan 8.280 nan 0.000 0.504 297 N N -0.619 117.888 118.700 -0.323 0.000 2.223 297 N HA -0.101 4.642 4.740 0.005 0.000 0.185 297 N C 0.674 175.955 175.510 -0.380 0.000 1.016 297 N CA 1.438 54.194 53.050 -0.489 0.000 0.863 297 N CB -0.087 38.029 38.487 -0.620 0.000 0.983 297 N HN 0.453 nan 8.380 nan 0.000 0.429 298 F N -0.822 119.091 119.950 -0.062 0.000 2.682 298 F HA 0.386 4.915 4.527 0.003 0.000 0.308 298 F C -0.104 175.619 175.800 -0.128 0.000 1.093 298 F CA -0.241 57.705 58.000 -0.091 0.000 1.244 298 F CB 0.716 39.578 39.000 -0.230 0.000 1.052 298 F HN -0.141 nan 8.300 nan 0.000 0.573 299 I N -0.199 120.375 120.570 0.006 0.000 2.719 299 I HA 0.391 4.564 4.170 0.005 0.000 0.275 299 I C 0.400 176.472 176.117 -0.075 0.000 1.228 299 I CA -0.652 60.610 61.300 -0.063 0.000 1.035 299 I CB 0.390 38.372 38.000 -0.029 0.000 1.286 299 I HN -0.044 nan 8.210 nan 0.000 0.531 300 G N 2.167 110.885 108.800 -0.136 0.000 2.653 300 G HA2 0.171 4.133 3.960 0.005 0.000 0.265 300 G HA3 0.171 4.133 3.960 0.005 0.000 0.265 300 G C -0.061 174.799 174.900 -0.067 0.000 1.237 300 G CA -0.315 44.742 45.100 -0.072 0.000 0.946 300 G HN 0.678 nan 8.290 nan 0.000 0.522 301 E N -0.401 119.793 120.200 -0.010 0.000 3.414 301 E HA -0.179 4.174 4.350 0.005 0.000 0.300 301 E C 0.165 176.746 176.600 -0.032 0.000 0.862 301 E CA 0.561 56.959 56.400 -0.003 0.000 0.998 301 E CB 0.298 30.005 29.700 0.011 0.000 0.990 301 E HN 0.418 nan 8.360 nan 0.000 0.516 302 E N 2.288 122.481 120.200 -0.012 0.000 2.480 302 E HA -0.045 4.308 4.350 0.005 0.000 0.258 302 E C -0.874 175.711 176.600 -0.025 0.000 0.984 302 E CA 0.566 56.955 56.400 -0.018 0.000 0.930 302 E CB 0.272 29.971 29.700 -0.001 0.000 0.936 302 E HN 0.474 nan 8.360 nan 0.000 0.466 303 S N 2.739 118.417 115.700 -0.037 0.000 3.272 303 S HA -0.202 4.270 4.470 0.005 0.000 0.355 303 S C -0.320 174.262 174.600 -0.030 0.000 0.875 303 S CA 0.428 58.608 58.200 -0.033 0.000 1.357 303 S CB -1.179 62.011 63.200 -0.016 0.000 1.069 303 S HN 0.483 nan 8.310 nan 0.000 0.561 304 L N 3.848 125.042 121.223 -0.049 0.000 2.331 304 L HA 0.585 4.928 4.340 0.005 0.000 0.275 304 L C -1.475 175.377 176.870 -0.030 0.000 1.022 304 L CA -2.339 52.478 54.840 -0.038 0.000 0.812 304 L CB 0.727 42.752 42.059 -0.057 0.000 1.257 304 L HN 0.216 nan 8.230 nan 0.000 0.435 305 P HA -0.022 nan 4.420 nan 0.000 0.270 305 P C 0.616 177.929 177.300 0.021 0.000 1.223 305 P CA -0.472 62.633 63.100 0.008 0.000 0.785 305 P CB 0.950 32.658 31.700 0.013 0.000 0.923 306 L N 2.262 123.514 121.223 0.049 0.000 2.081 306 L HA -0.235 4.108 4.340 0.005 0.000 0.212 306 L C 1.482 178.423 176.870 0.119 0.000 1.080 306 L CA 2.512 57.415 54.840 0.105 0.000 0.754 306 L CB -1.374 40.748 42.059 0.104 0.000 0.893 306 L HN 0.437 nan 8.230 nan 0.000 0.433 307 D N -2.242 118.198 120.400 0.067 0.000 2.378 307 D HA -0.135 4.508 4.640 0.005 0.000 0.227 307 D C 1.599 177.926 176.300 0.046 0.000 1.012 307 D CA 0.913 54.945 54.000 0.053 0.000 0.905 307 D CB -0.079 40.736 40.800 0.025 0.000 0.895 307 D HN 0.364 nan 8.370 nan 0.000 0.532 308 K N -0.910 119.513 120.400 0.038 0.000 2.450 308 K HA 0.081 4.404 4.320 0.005 0.000 0.206 308 K C 0.286 176.877 176.600 -0.015 0.000 1.148 308 K CA -0.316 55.982 56.287 0.017 0.000 1.014 308 K CB 0.630 33.134 32.500 0.008 0.000 0.966 308 K HN 0.030 nan 8.250 nan 0.000 0.566 309 Q N 1.824 121.595 119.800 -0.049 0.000 2.275 309 Q HA -0.047 4.295 4.340 0.005 0.000 0.293 309 Q C 0.669 176.482 176.000 -0.312 0.000 1.129 309 Q CA -0.216 55.441 55.803 -0.243 0.000 0.971 309 Q CB 0.598 29.115 28.738 -0.369 0.000 1.098 309 Q HN 0.013 nan 8.270 nan 0.000 0.386 310 V N 5.453 125.154 119.914 -0.355 0.000 2.255 310 V HA -0.088 4.035 4.120 0.005 0.000 0.243 310 V C 1.181 176.949 176.094 -0.544 0.000 1.038 310 V CA 1.001 63.097 62.300 -0.340 0.000 1.008 310 V CB -0.186 31.373 31.823 -0.439 0.000 0.645 310 V HN 0.717 nan 8.190 nan 0.000 0.449 311 I N 0.078 120.144 120.570 -0.840 0.000 2.460 311 I HA 0.417 4.589 4.170 0.005 0.000 0.298 311 I C -1.443 174.213 176.117 -0.768 0.000 0.989 311 I CA -0.367 60.490 61.300 -0.738 0.000 1.173 311 I CB 1.634 39.121 38.000 -0.854 0.000 1.338 311 I HN 0.127 nan 8.210 nan 0.000 0.456 312 F N 4.990 124.694 119.950 -0.410 0.000 2.434 312 F HA 0.334 4.863 4.527 0.002 0.000 0.355 312 F C 0.310 175.657 175.800 -0.755 0.000 1.115 312 F CA -0.411 57.193 58.000 -0.660 0.000 1.010 312 F CB 1.641 40.127 39.000 -0.857 0.000 1.234 312 F HN 0.220 nan 8.300 nan 0.000 0.439 313 S N 2.891 118.206 115.700 -0.642 0.000 2.472 313 S HA 0.741 5.214 4.470 0.005 0.000 0.303 313 S C -1.267 172.823 174.600 -0.850 0.000 1.099 313 S CA -0.575 57.336 58.200 -0.482 0.000 1.077 313 S CB 0.986 64.154 63.200 -0.053 0.000 1.031 313 S HN 0.436 nan 8.310 nan 0.000 0.487 314 Y N 0.415 120.468 120.300 -0.413 0.000 2.581 314 Y HA 0.774 5.325 4.550 0.002 0.000 0.345 314 Y C -0.148 175.494 175.900 -0.429 0.000 1.036 314 Y CA -0.901 56.898 58.100 -0.502 0.000 1.042 314 Y CB 1.612 39.581 38.460 -0.819 0.000 1.289 314 Y HN 0.418 nan 8.280 nan 0.000 0.471 315 V N 1.335 121.216 119.914 -0.055 0.000 3.147 315 V HA 0.644 4.767 4.120 0.005 0.000 0.306 315 V C -1.686 174.439 176.094 0.051 0.000 1.209 315 V CA -0.848 61.474 62.300 0.038 0.000 1.023 315 V CB 2.678 34.555 31.823 0.090 0.000 1.059 315 V HN 0.503 nan 8.190 nan 0.000 0.435 316 V N 3.607 123.567 119.914 0.077 0.000 2.357 316 V HA 0.498 4.621 4.120 0.005 0.000 0.284 316 V C -0.220 175.910 176.094 0.060 0.000 1.018 316 V CA -0.442 61.901 62.300 0.073 0.000 0.841 316 V CB 1.466 33.340 31.823 0.084 0.000 0.991 316 V HN 0.883 nan 8.190 nan 0.000 0.437 317 E N 4.435 124.666 120.200 0.052 0.000 2.113 317 E HA 0.340 4.693 4.350 0.005 0.000 0.273 317 E C -0.315 176.308 176.600 0.038 0.000 0.924 317 E CA -0.694 55.733 56.400 0.044 0.000 0.764 317 E CB 0.886 30.610 29.700 0.040 0.000 1.104 317 E HN 0.612 nan 8.360 nan 0.000 0.406 318 Q N 3.489 123.311 119.800 0.035 0.000 2.524 318 Q HA 0.043 4.386 4.340 0.005 0.000 0.246 318 Q C -1.656 174.361 176.000 0.028 0.000 1.063 318 Q CA -1.297 54.525 55.803 0.031 0.000 0.945 318 Q CB 0.089 28.844 28.738 0.029 0.000 1.292 318 Q HN 0.510 nan 8.270 nan 0.000 0.518 319 P HA -0.190 nan 4.420 nan 0.000 0.216 319 P C 0.712 178.025 177.300 0.022 0.000 1.150 319 P CA 1.636 64.750 63.100 0.022 0.000 0.843 319 P CB 0.079 31.791 31.700 0.020 0.000 0.787 320 D N -1.397 119.016 120.400 0.023 0.000 2.264 320 D HA -0.072 4.571 4.640 0.005 0.000 0.208 320 D C 1.562 177.876 176.300 0.023 0.000 0.966 320 D CA 1.663 55.676 54.000 0.022 0.000 0.864 320 D CB -0.909 39.905 40.800 0.023 0.000 0.933 320 D HN 0.310 nan 8.370 nan 0.000 0.499 321 G N 0.040 108.855 108.800 0.026 0.000 2.255 321 G HA2 -0.238 3.725 3.960 0.005 0.000 0.196 321 G HA3 -0.238 3.725 3.960 0.005 0.000 0.196 321 G C 0.167 175.086 174.900 0.031 0.000 0.998 321 G CA 0.061 45.177 45.100 0.027 0.000 0.656 321 G HN 0.578 nan 8.290 nan 0.000 0.490 322 K N 0.527 120.947 120.400 0.032 0.000 2.295 322 K HA 0.567 4.890 4.320 0.005 0.000 0.270 322 K C -0.296 176.328 176.600 0.039 0.000 1.011 322 K CA -0.526 55.783 56.287 0.037 0.000 0.953 322 K CB 0.340 32.862 32.500 0.037 0.000 0.956 322 K HN 0.070 nan 8.250 nan 0.000 0.477 323 I N 3.047 123.643 120.570 0.044 0.000 2.331 323 I HA 0.061 4.234 4.170 0.005 0.000 0.292 323 I C 0.920 177.064 176.117 0.046 0.000 0.998 323 I CA 0.297 61.627 61.300 0.050 0.000 1.267 323 I CB 1.927 39.959 38.000 0.054 0.000 1.386 323 I HN 0.740 nan 8.210 nan 0.000 0.476 324 T N 3.277 117.855 114.554 0.041 0.000 3.045 324 T HA 0.215 4.568 4.350 0.005 0.000 0.239 324 T C -0.022 174.680 174.700 0.004 0.000 1.008 324 T CA 0.325 62.431 62.100 0.010 0.000 1.143 324 T CB 0.224 69.099 68.868 0.013 0.000 0.894 324 T HN 0.505 nan 8.240 nan 0.000 0.451 325 D N 0.092 120.531 120.400 0.066 0.000 2.645 325 D HA 0.517 5.160 4.640 0.005 0.000 0.228 325 D C -1.545 174.877 176.300 0.204 0.000 1.148 325 D CA -0.509 53.557 54.000 0.110 0.000 0.860 325 D CB 2.787 43.659 40.800 0.120 0.000 1.548 325 D HN 0.245 nan 8.370 nan 0.000 0.460 326 F N 2.067 122.051 119.950 0.057 0.000 2.588 326 F HA 0.605 5.136 4.527 0.005 0.000 0.314 326 F C -2.111 173.771 175.800 0.138 0.000 1.134 326 F CA -0.907 57.092 58.000 -0.001 0.000 0.961 326 F CB 1.293 40.272 39.000 -0.036 0.000 1.239 326 F HN 0.309 nan 8.300 nan 0.000 0.448 327 F N 2.394 121.957 119.950 -0.646 0.000 2.613 327 F HA 0.893 5.421 4.527 0.002 0.000 0.314 327 F C -1.357 174.125 175.800 -0.529 0.000 1.075 327 F CA -0.914 56.714 58.000 -0.620 0.000 0.945 327 F CB 1.752 40.697 39.000 -0.091 0.000 1.310 327 F HN 0.578 nan 8.300 nan 0.000 0.467 328 S N 1.411 117.118 115.700 0.012 0.000 2.546 328 S HA 0.870 5.343 4.470 0.005 0.000 0.274 328 S C -1.409 173.537 174.600 0.577 0.000 1.121 328 S CA -0.723 57.594 58.200 0.195 0.000 0.887 328 S CB 1.817 65.165 63.200 0.247 0.000 1.094 328 S HN 1.176 nan 8.310 nan 0.000 0.474 329 F N -0.211 120.079 119.950 0.567 0.000 2.578 329 F HA 0.839 5.368 4.527 0.002 0.000 0.311 329 F C -0.901 175.195 175.800 0.492 0.000 1.094 329 F CA -1.513 56.818 58.000 0.553 0.000 0.923 329 F CB 0.531 39.912 39.000 0.635 0.000 1.230 329 F HN 0.801 nan 8.300 nan 0.000 0.450 330 Y N 0.045 120.650 120.300 0.508 0.000 2.602 330 Y HA 0.801 5.354 4.550 0.006 0.000 0.330 330 Y C -0.692 175.486 175.900 0.464 0.000 1.114 330 Y CA -1.547 56.715 58.100 0.270 0.000 1.182 330 Y CB 1.627 40.005 38.460 -0.138 0.000 1.305 330 Y HN 0.784 nan 8.280 nan 0.000 0.502 331 S N 2.834 118.821 115.700 0.479 0.000 2.669 331 S HA 0.470 4.942 4.470 0.005 0.000 0.315 331 S C -1.640 173.130 174.600 0.285 0.000 1.106 331 S CA -0.725 57.684 58.200 0.350 0.000 1.107 331 S CB -0.077 63.348 63.200 0.374 0.000 0.990 331 S HN 0.800 nan 8.310 nan 0.000 0.471 332 L N 7.899 129.237 121.223 0.191 0.000 2.324 332 L HA 0.637 4.980 4.340 0.005 0.000 0.274 332 L C -2.470 174.319 176.870 -0.134 0.000 1.012 332 L CA -1.989 52.795 54.840 -0.094 0.000 0.859 332 L CB 1.940 43.875 42.059 -0.206 0.000 1.224 332 L HN 0.468 nan 8.230 nan 0.000 0.429 333 P HA 0.319 nan 4.420 nan 0.000 0.283 333 P C -1.134 176.051 177.300 -0.193 0.000 1.271 333 P CA -0.317 62.641 63.100 -0.238 0.000 0.841 333 P CB 1.162 32.781 31.700 -0.136 0.000 1.122 334 F N -0.813 119.008 119.950 -0.215 0.000 2.432 334 F HA 0.310 4.837 4.527 0.002 0.000 0.329 334 F C 1.078 176.795 175.800 -0.138 0.000 1.076 334 F CA -0.682 57.202 58.000 -0.194 0.000 1.018 334 F CB 1.724 40.596 39.000 -0.212 0.000 1.201 334 F HN 0.031 nan 8.300 nan 0.000 0.489 335 T N 4.457 119.091 114.554 0.134 0.000 2.744 335 T HA 0.333 4.685 4.350 0.005 0.000 0.291 335 T C -0.094 174.636 174.700 0.051 0.000 0.957 335 T CA -0.436 61.694 62.100 0.051 0.000 1.002 335 T CB 0.274 69.160 68.868 0.031 0.000 0.919 335 T HN 0.122 nan 8.240 nan 0.000 0.468 336 I N 5.301 125.884 120.570 0.022 0.000 2.342 336 I HA 0.243 4.416 4.170 0.005 0.000 0.291 336 I C 1.037 177.175 176.117 0.036 0.000 1.010 336 I CA -0.325 60.991 61.300 0.026 0.000 1.308 336 I CB 0.627 38.607 38.000 -0.033 0.000 1.400 336 I HN 0.582 nan 8.210 nan 0.000 0.488 337 L N 5.858 127.110 121.223 0.048 0.000 2.226 337 L HA 0.046 4.389 4.340 0.005 0.000 0.218 337 L C 1.773 178.658 176.870 0.025 0.000 1.162 337 L CA 0.286 55.143 54.840 0.028 0.000 2.417 337 L CB -0.371 41.698 42.059 0.017 0.000 2.139 337 L HN 0.646 nan 8.230 nan 0.000 1.037 338 N N 0.626 119.339 118.700 0.022 0.000 2.617 338 N HA -0.123 4.620 4.740 0.005 0.000 0.198 338 N C 0.068 175.583 175.510 0.008 0.000 1.317 338 N CA -0.080 52.976 53.050 0.011 0.000 0.892 338 N CB -0.677 37.815 38.487 0.007 0.000 1.041 338 N HN 0.314 nan 8.380 nan 0.000 0.450 339 N N 1.430 120.140 118.700 0.017 0.000 2.475 339 N HA -0.055 4.688 4.740 0.005 0.000 0.267 339 N C 1.272 176.773 175.510 -0.014 0.000 1.169 339 N CA 0.008 53.066 53.050 0.012 0.000 0.947 339 N CB 1.123 39.642 38.487 0.054 0.000 1.061 339 N HN 0.197 nan 8.380 nan 0.000 0.466 340 T N 0.585 115.115 114.554 -0.040 0.000 3.160 340 T HA 0.046 4.399 4.350 0.005 0.000 0.257 340 T C 1.087 175.725 174.700 -0.103 0.000 1.147 340 T CA 0.880 62.946 62.100 -0.057 0.000 1.064 340 T CB -0.078 68.759 68.868 -0.051 0.000 0.949 340 T HN 0.548 nan 8.240 nan 0.000 0.526 341 K N -1.068 119.237 120.400 -0.159 0.000 2.567 341 K HA 0.216 4.538 4.320 0.005 0.000 0.199 341 K C -0.798 175.583 176.600 -0.364 0.000 1.412 341 K CA -0.190 55.905 56.287 -0.319 0.000 1.020 341 K CB 0.872 33.065 32.500 -0.512 0.000 1.487 341 K HN 0.404 nan 8.250 nan 0.000 0.531 342 Y N 1.820 122.089 120.300 -0.052 0.000 2.360 342 Y HA 0.169 4.702 4.550 -0.027 0.000 0.337 342 Y C 0.977 176.843 175.900 -0.058 0.000 1.039 342 Y CA -0.624 57.437 58.100 -0.064 0.000 1.109 342 Y CB 1.729 40.134 38.460 -0.092 0.000 1.201 342 Y HN 0.009 nan 8.280 nan 0.000 0.458 343 K N -0.278 120.190 120.400 0.113 0.000 2.352 343 K HA 0.179 4.502 4.320 0.005 0.000 0.194 343 K C -0.939 175.676 176.600 0.024 0.000 1.038 343 K CA 0.619 56.934 56.287 0.047 0.000 1.023 343 K CB 0.370 32.885 32.500 0.026 0.000 0.840 343 K HN 0.701 nan 8.250 nan 0.000 0.519 344 D N -0.484 119.920 120.400 0.006 0.000 2.653 344 D HA 0.310 4.952 4.640 0.005 0.000 0.258 344 D C -1.685 174.529 176.300 -0.142 0.000 1.252 344 D CA -0.835 53.136 54.000 -0.048 0.000 0.777 344 D CB 1.070 41.847 40.800 -0.037 0.000 1.339 344 D HN 0.018 nan 8.370 nan 0.000 0.422 345 L N 0.529 121.641 121.223 -0.186 0.000 2.356 345 L HA 0.791 5.134 4.340 0.005 0.000 0.277 345 L C -0.078 176.623 176.870 -0.281 0.000 0.996 345 L CA -0.197 54.454 54.840 -0.316 0.000 0.822 345 L CB 1.831 43.591 42.059 -0.498 0.000 1.256 345 L HN 0.733 nan 8.230 nan 0.000 0.413 346 G N 6.164 114.799 108.800 -0.276 0.000 2.349 346 G HA2 0.550 4.512 3.960 0.005 0.000 0.281 346 G HA3 0.550 4.512 3.960 0.005 0.000 0.281 346 G C -0.682 174.042 174.900 -0.294 0.000 1.182 346 G CA -0.286 44.673 45.100 -0.236 0.000 0.899 346 G HN 0.573 nan 8.290 nan 0.000 0.455 347 I N 2.217 122.609 120.570 -0.296 0.000 2.447 347 I HA 0.421 4.594 4.170 0.005 0.000 0.287 347 I C 0.619 176.570 176.117 -0.276 0.000 1.023 347 I CA -0.821 60.245 61.300 -0.390 0.000 1.083 347 I CB 2.320 39.953 38.000 -0.613 0.000 1.245 347 I HN 0.535 nan 8.210 nan 0.000 0.434 348 G N 5.108 113.756 108.800 -0.253 0.000 2.371 348 G HA2 0.636 4.598 3.960 0.005 0.000 0.326 348 G HA3 0.636 4.598 3.960 0.005 0.000 0.326 348 G C -1.572 173.161 174.900 -0.277 0.000 1.127 348 G CA -0.224 44.851 45.100 -0.041 0.000 0.885 348 G HN 0.400 nan 8.290 nan 0.000 0.477 349 Y N 0.721 120.887 120.300 -0.224 0.000 2.376 349 Y HA 0.388 4.941 4.550 0.005 0.000 0.340 349 Y C 0.119 175.935 175.900 -0.141 0.000 0.965 349 Y CA -1.038 56.852 58.100 -0.349 0.000 1.078 349 Y CB 2.143 40.262 38.460 -0.568 0.000 1.193 349 Y HN 0.488 nan 8.280 nan 0.000 0.452 350 L N 3.524 124.671 121.223 -0.126 0.000 2.456 350 L HA 0.121 4.464 4.340 0.005 0.000 0.272 350 L C -0.740 176.409 176.870 0.464 0.000 1.189 350 L CA 0.331 55.258 54.840 0.145 0.000 0.846 350 L CB -0.009 41.986 42.059 -0.107 0.000 1.111 350 L HN 0.719 nan 8.230 nan 0.000 0.475 351 Y N 3.491 124.041 120.300 0.416 0.000 2.986 351 Y HA 0.404 4.958 4.550 0.006 0.000 0.266 351 Y C -0.718 175.361 175.900 0.298 0.000 1.419 351 Y CA -0.415 57.938 58.100 0.421 0.000 1.147 351 Y CB 0.037 38.884 38.460 0.645 0.000 1.106 351 Y HN 0.445 nan 8.280 nan 0.000 0.678 352 Y N 1.621 122.165 120.300 0.407 0.000 2.320 352 Y HA 0.357 4.910 4.550 0.005 0.000 0.334 352 Y C -1.161 174.828 175.900 0.149 0.000 1.055 352 Y CA -0.560 57.716 58.100 0.293 0.000 1.143 352 Y CB 0.453 39.047 38.460 0.222 0.000 1.193 352 Y HN 0.219 nan 8.280 nan 0.000 0.477 353 Y N 0.493 120.954 120.300 0.269 0.000 2.354 353 Y HA 0.912 5.465 4.550 0.006 0.000 0.330 353 Y C -1.136 174.799 175.900 0.058 0.000 1.011 353 Y CA -1.551 56.556 58.100 0.011 0.000 1.099 353 Y CB 0.874 39.377 38.460 0.072 0.000 1.179 353 Y HN 0.642 nan 8.280 nan 0.000 0.442 354 A N 3.048 125.928 122.820 0.101 0.000 2.350 354 A HA 0.853 5.176 4.320 0.005 0.000 0.324 354 A C -0.653 176.820 177.584 -0.185 0.000 1.118 354 A CA -0.561 51.353 52.037 -0.205 0.000 0.783 354 A CB 1.774 21.041 19.000 0.445 0.000 1.236 354 A HN 0.953 nan 8.150 nan 0.000 0.457 355 T N -0.056 114.224 114.554 -0.457 0.000 2.982 355 T HA 0.438 4.791 4.350 0.005 0.000 0.321 355 T C -0.667 173.750 174.700 -0.471 0.000 1.229 355 T CA 0.055 62.007 62.100 -0.247 0.000 1.044 355 T CB 1.395 70.208 68.868 -0.091 0.000 1.184 355 T HN 0.730 nan 8.240 nan 0.000 0.477 356 D N 2.658 122.660 120.400 -0.664 0.000 2.328 356 D HA 0.248 4.891 4.640 0.005 0.000 0.221 356 D C 1.840 177.828 176.300 -0.520 0.000 1.072 356 D CA 0.534 53.726 54.000 -1.347 0.000 0.850 356 D CB -0.181 40.055 40.800 -0.939 0.000 0.922 356 D HN 0.574 nan 8.370 nan 0.000 0.516 357 A N 1.933 124.637 122.820 -0.193 0.000 1.927 357 A HA -0.263 4.060 4.320 0.005 0.000 0.220 357 A C 1.828 179.499 177.584 0.145 0.000 1.185 357 A CA 2.176 54.220 52.037 0.011 0.000 0.639 357 A CB -0.552 18.478 19.000 0.050 0.000 0.820 357 A HN 0.478 nan 8.150 nan 0.000 0.451 358 D N -2.256 118.270 120.400 0.209 0.000 2.369 358 D HA 0.038 4.680 4.640 0.005 0.000 0.211 358 D C 1.536 178.135 176.300 0.499 0.000 1.077 358 D CA -0.253 53.959 54.000 0.353 0.000 0.842 358 D CB -0.829 40.090 40.800 0.198 0.000 0.947 358 D HN 0.557 nan 8.370 nan 0.000 0.509 359 F N 1.140 121.196 119.950 0.176 0.000 2.147 359 F HA -0.193 4.337 4.527 0.005 0.000 0.301 359 F C 2.027 177.881 175.800 0.090 0.000 1.084 359 F CA 0.741 58.808 58.000 0.112 0.000 1.268 359 F CB 0.077 39.129 39.000 0.087 0.000 1.009 359 F HN -0.008 nan 8.300 nan 0.000 0.486 360 Q N -0.438 119.523 119.800 0.269 0.000 2.322 360 Q HA 0.097 4.440 4.340 0.005 0.000 0.203 360 Q C -0.561 175.381 176.000 -0.097 0.000 0.923 360 Q CA 0.332 56.168 55.803 0.055 0.000 0.949 360 Q CB -0.300 28.425 28.738 -0.022 0.000 1.039 360 Q HN 0.270 nan 8.270 nan 0.000 0.496 361 F N 0.654 120.647 119.950 0.072 0.000 2.408 361 F HA 0.192 4.722 4.527 0.005 0.000 0.325 361 F C 1.628 177.441 175.800 0.021 0.000 1.082 361 F CA -0.623 57.402 58.000 0.042 0.000 1.032 361 F CB 0.998 40.023 39.000 0.042 0.000 1.259 361 F HN -0.234 nan 8.300 nan 0.000 0.503 362 K N -0.030 120.505 120.400 0.226 0.000 2.017 362 K HA 0.010 4.332 4.320 0.005 0.000 0.207 362 K C 0.099 176.757 176.600 0.096 0.000 1.035 362 K CA 0.821 57.175 56.287 0.112 0.000 0.947 362 K CB -0.308 32.244 32.500 0.088 0.000 0.749 362 K HN 0.502 nan 8.250 nan 0.000 0.443 363 D N 0.917 121.385 120.400 0.112 0.000 2.225 363 D HA 0.057 4.699 4.640 0.005 0.000 0.249 363 D C 0.768 177.092 176.300 0.040 0.000 1.052 363 D CA -0.157 53.891 54.000 0.080 0.000 0.909 363 D CB 2.042 42.900 40.800 0.096 0.000 1.186 363 D HN 0.020 nan 8.370 nan 0.000 0.431 364 R N 2.673 123.169 120.500 -0.006 0.000 2.115 364 R HA -0.061 4.282 4.340 0.005 0.000 0.226 364 R C 0.931 177.035 176.300 -0.325 0.000 1.100 364 R CA 0.985 56.971 56.100 -0.190 0.000 0.980 364 R CB -0.008 30.111 30.300 -0.302 0.000 0.875 364 R HN 0.396 nan 8.270 nan 0.000 0.445 365 F N 1.090 121.012 119.950 -0.046 0.000 2.660 365 F HA 0.166 4.696 4.527 0.005 0.000 0.302 365 F C 0.203 175.976 175.800 -0.045 0.000 1.103 365 F CA -0.574 57.401 58.000 -0.043 0.000 1.340 365 F CB 0.101 39.082 39.000 -0.033 0.000 1.048 365 F HN -0.096 nan 8.300 nan 0.000 0.551 366 D N 1.870 122.301 120.400 0.051 0.000 2.434 366 D HA 0.001 4.644 4.640 0.005 0.000 0.252 366 D C -1.594 174.667 176.300 -0.065 0.000 1.185 366 D CA -1.752 52.251 54.000 0.006 0.000 0.886 366 D CB 1.369 42.167 40.800 -0.003 0.000 1.148 366 D HN 0.021 nan 8.370 nan 0.000 0.483 367 P HA -0.178 nan 4.420 nan 0.000 0.217 367 P C 0.830 178.072 177.300 -0.097 0.000 1.148 367 P CA 1.712 64.790 63.100 -0.037 0.000 0.828 367 P CB 0.078 31.777 31.700 -0.002 0.000 0.783 368 K N -1.703 118.615 120.400 -0.137 0.000 2.393 368 K HA 0.329 4.652 4.320 0.005 0.000 0.193 368 K C 1.682 177.866 176.600 -0.693 0.000 1.026 368 K CA 0.732 56.891 56.287 -0.213 0.000 1.064 368 K CB -0.137 32.361 32.500 -0.004 0.000 0.833 368 K HN -0.030 nan 8.250 nan 0.000 0.521 369 A N 1.458 123.790 122.820 -0.814 0.000 2.044 369 A HA 0.057 4.380 4.320 0.005 0.000 0.213 369 A C 1.986 179.295 177.584 -0.458 0.000 1.169 369 A CA 0.788 52.186 52.037 -1.064 0.000 0.724 369 A CB -0.344 18.230 19.000 -0.709 0.000 0.840 369 A HN 0.229 nan 8.150 nan 0.000 0.463 370 T N 0.115 114.495 114.554 -0.290 0.000 2.698 370 T HA -0.101 4.252 4.350 0.005 0.000 0.260 370 T C 2.032 176.664 174.700 -0.113 0.000 1.044 370 T CA 1.734 63.736 62.100 -0.163 0.000 1.149 370 T CB -0.199 68.604 68.868 -0.109 0.000 0.864 370 T HN 0.492 nan 8.240 nan 0.000 0.419 371 K N 1.637 121.969 120.400 -0.114 0.000 2.173 371 K HA -0.095 4.228 4.320 0.005 0.000 0.207 371 K C 2.049 178.617 176.600 -0.054 0.000 1.046 371 K CA 1.526 57.774 56.287 -0.066 0.000 0.929 371 K CB -0.504 31.962 32.500 -0.056 0.000 0.720 371 K HN 0.300 nan 8.250 nan 0.000 0.453 372 A N 0.438 123.191 122.820 -0.111 0.000 1.855 372 A HA -0.029 4.294 4.320 0.005 0.000 0.213 372 A C 2.057 179.645 177.584 0.007 0.000 1.195 372 A CA 1.097 53.111 52.037 -0.038 0.000 0.610 372 A CB -0.618 18.349 19.000 -0.055 0.000 0.837 372 A HN 0.356 nan 8.150 nan 0.000 0.444 373 L N -0.187 121.027 121.223 -0.014 0.000 2.201 373 L HA -0.116 4.227 4.340 0.005 0.000 0.212 373 L C 2.183 179.110 176.870 0.094 0.000 1.105 373 L CA 2.287 57.164 54.840 0.063 0.000 0.775 373 L CB -0.621 41.475 42.059 0.063 0.000 0.913 373 L HN 0.578 nan 8.230 nan 0.000 0.440 374 K N -0.243 120.192 120.400 0.058 0.000 1.980 374 K HA -0.169 4.154 4.320 0.005 0.000 0.208 374 K C 2.025 178.670 176.600 0.076 0.000 1.043 374 K CA 2.121 58.459 56.287 0.084 0.000 0.938 374 K CB -0.240 32.289 32.500 0.048 0.000 0.724 374 K HN 0.414 nan 8.250 nan 0.000 0.438 375 T N -0.734 113.846 114.554 0.043 0.000 2.778 375 T HA -0.219 4.134 4.350 0.005 0.000 0.269 375 T C 2.012 176.728 174.700 0.025 0.000 1.050 375 T CA 1.531 63.647 62.100 0.027 0.000 1.137 375 T CB -0.306 68.573 68.868 0.017 0.000 0.860 375 T HN 0.259 nan 8.240 nan 0.000 0.468 376 R N 0.822 121.346 120.500 0.041 0.000 2.062 376 R HA 0.199 4.542 4.340 0.005 0.000 0.231 376 R C 2.606 178.919 176.300 0.023 0.000 1.136 376 R CA 1.142 57.265 56.100 0.039 0.000 0.948 376 R CB -0.762 29.570 30.300 0.054 0.000 0.845 376 R HN 0.432 nan 8.270 nan 0.000 0.430 377 L N -0.252 121.005 121.223 0.057 0.000 2.079 377 L HA -0.302 4.041 4.340 0.005 0.000 0.210 377 L C 2.506 179.278 176.870 -0.162 0.000 1.081 377 L CA 1.380 56.227 54.840 0.010 0.000 0.752 377 L CB -0.514 41.687 42.059 0.236 0.000 0.896 377 L HN 0.449 nan 8.230 nan 0.000 0.433 378 C N 0.203 119.483 119.300 -0.034 0.000 2.413 378 C HA -0.181 4.282 4.460 0.005 0.000 0.277 378 C C 2.621 177.560 174.990 -0.085 0.000 1.228 378 C CA 0.968 59.955 59.018 -0.052 0.000 1.731 378 C CB -0.786 26.955 27.740 0.001 0.000 2.042 378 C HN 0.540 nan 8.230 nan 0.000 0.468 379 E N 0.514 120.684 120.200 -0.050 0.000 2.038 379 E HA -0.209 4.144 4.350 0.005 0.000 0.195 379 E C 2.119 178.683 176.600 -0.059 0.000 1.000 379 E CA 1.089 57.483 56.400 -0.010 0.000 0.803 379 E CB -0.331 29.373 29.700 0.006 0.000 0.750 379 E HN 0.576 nan 8.360 nan 0.000 0.448 380 L N 0.245 121.396 121.223 -0.120 0.000 2.043 380 L HA -0.228 4.115 4.340 0.005 0.000 0.212 380 L C 2.227 178.737 176.870 -0.599 0.000 1.075 380 L CA 1.002 55.713 54.840 -0.215 0.000 0.752 380 L CB -0.140 41.857 42.059 -0.103 0.000 0.891 380 L HN 0.184 nan 8.230 nan 0.000 0.432 381 I N -2.362 117.857 120.570 -0.584 0.000 3.035 381 I HA -0.195 3.977 4.170 0.005 0.000 0.271 381 I C 2.039 177.942 176.117 -0.357 0.000 1.190 381 I CA 0.567 61.475 61.300 -0.652 0.000 1.472 381 I CB -0.315 37.102 38.000 -0.971 0.000 1.116 381 I HN 0.095 nan 8.210 nan 0.000 0.443 382 Y N 1.746 121.843 120.300 -0.340 0.000 2.256 382 Y HA -0.289 4.266 4.550 0.008 0.000 0.288 382 Y C 1.820 177.559 175.900 -0.267 0.000 1.155 382 Y CA 1.770 59.735 58.100 -0.225 0.000 1.203 382 Y CB -0.331 38.039 38.460 -0.151 0.000 0.980 382 Y HN 0.226 nan 8.280 nan 0.000 0.530 383 D N -0.646 119.567 120.400 -0.312 0.000 2.277 383 D HA 0.010 4.653 4.640 0.005 0.000 0.208 383 D C 2.174 178.228 176.300 -0.411 0.000 0.962 383 D CA 0.994 54.793 54.000 -0.335 0.000 0.865 383 D CB -0.226 40.487 40.800 -0.144 0.000 0.939 383 D HN 0.409 nan 8.370 nan 0.000 0.510 384 A N -0.070 122.394 122.820 -0.594 0.000 1.898 384 A HA -0.166 4.157 4.320 0.005 0.000 0.216 384 A C 2.282 179.355 177.584 -0.851 0.000 1.181 384 A CA 0.951 52.655 52.037 -0.556 0.000 0.620 384 A CB -0.908 17.755 19.000 -0.560 0.000 0.819 384 A HN 0.351 nan 8.150 nan 0.000 0.442 385 C N -0.172 118.634 119.300 -0.824 0.000 2.413 385 C HA -0.119 4.344 4.460 0.005 0.000 0.276 385 C C 2.556 177.126 174.990 -0.700 0.000 1.236 385 C CA 0.870 59.372 59.018 -0.861 0.000 1.735 385 C CB -1.141 26.246 27.740 -0.588 0.000 2.031 385 C HN 0.588 nan 8.230 nan 0.000 0.474 386 I N 0.706 120.909 120.570 -0.610 0.000 2.118 386 I HA -0.213 3.960 4.170 0.005 0.000 0.241 386 I C 2.469 178.349 176.117 -0.395 0.000 1.070 386 I CA 1.774 62.792 61.300 -0.470 0.000 1.327 386 I CB -1.627 36.125 38.000 -0.414 0.000 1.034 386 I HN 0.360 nan 8.210 nan 0.000 0.405 387 L N 0.606 121.598 121.223 -0.384 0.000 2.017 387 L HA -0.207 4.136 4.340 0.005 0.000 0.208 387 L C 2.788 179.452 176.870 -0.343 0.000 1.073 387 L CA 1.628 56.296 54.840 -0.287 0.000 0.745 387 L CB -0.527 41.397 42.059 -0.226 0.000 0.894 387 L HN 0.226 nan 8.230 nan 0.000 0.432 388 A N -0.461 121.943 122.820 -0.694 0.000 1.940 388 A HA -0.278 4.044 4.320 0.005 0.000 0.219 388 A C 2.331 179.570 177.584 -0.575 0.000 1.176 388 A CA 2.029 53.510 52.037 -0.925 0.000 0.631 388 A CB -0.464 17.557 19.000 -1.632 0.000 0.814 388 A HN 0.351 nan 8.150 nan 0.000 0.446 389 K N -0.231 119.867 120.400 -0.504 0.000 2.009 389 K HA -0.197 4.126 4.320 0.005 0.000 0.210 389 K C 1.519 177.966 176.600 -0.255 0.000 1.049 389 K CA 1.712 57.790 56.287 -0.349 0.000 0.929 389 K CB -0.222 32.087 32.500 -0.319 0.000 0.714 389 K HN 0.443 nan 8.250 nan 0.000 0.440 390 N N 0.498 119.059 118.700 -0.231 0.000 2.443 390 N HA -0.131 4.612 4.740 0.005 0.000 0.184 390 N C 0.941 176.382 175.510 -0.116 0.000 1.037 390 N CA 1.119 54.081 53.050 -0.148 0.000 0.896 390 N CB -0.188 38.226 38.487 -0.122 0.000 0.959 390 N HN 0.252 nan 8.380 nan 0.000 0.442 391 A N 0.480 123.194 122.820 -0.177 0.000 2.327 391 A HA 0.108 4.431 4.320 0.005 0.000 0.228 391 A C 0.136 177.649 177.584 -0.119 0.000 1.275 391 A CA -0.318 51.630 52.037 -0.149 0.000 0.875 391 A CB -0.310 18.453 19.000 -0.396 0.000 0.925 391 A HN 0.193 nan 8.150 nan 0.000 0.493 392 N N -0.483 118.138 118.700 -0.132 0.000 2.740 392 N HA -0.143 4.599 4.740 0.005 0.000 0.248 392 N C -0.397 175.020 175.510 -0.155 0.000 1.062 392 N CA 1.487 54.465 53.050 -0.121 0.000 0.704 392 N CB -1.586 36.860 38.487 -0.068 0.000 0.968 392 N HN 0.687 nan 8.380 nan 0.000 0.547 393 M N -0.615 118.856 119.600 -0.215 0.000 2.472 393 M HA 0.332 4.815 4.480 0.005 0.000 0.331 393 M C 0.696 176.840 176.300 -0.261 0.000 1.170 393 M CA -0.717 54.438 55.300 -0.242 0.000 1.009 393 M CB 1.317 33.750 32.600 -0.278 0.000 1.672 393 M HN -0.192 nan 8.290 nan 0.000 0.453 394 D N 0.526 120.763 120.400 -0.270 0.000 2.379 394 D HA 0.164 4.807 4.640 0.005 0.000 0.218 394 D C 0.017 176.165 176.300 -0.253 0.000 1.006 394 D CA 0.753 54.591 54.000 -0.271 0.000 0.893 394 D CB 1.154 41.761 40.800 -0.321 0.000 1.019 394 D HN 0.306 nan 8.370 nan 0.000 0.503 395 V N 0.355 120.113 119.914 -0.259 0.000 2.925 395 V HA 0.520 4.643 4.120 0.005 0.000 0.311 395 V C -2.027 173.973 176.094 -0.157 0.000 1.104 395 V CA -0.872 61.303 62.300 -0.208 0.000 0.954 395 V CB 2.922 34.618 31.823 -0.212 0.000 1.022 395 V HN -0.096 nan 8.190 nan 0.000 0.427 396 F N 5.066 124.821 119.950 -0.325 0.000 2.539 396 F HA 0.592 5.122 4.527 0.006 0.000 0.328 396 F C -0.223 175.497 175.800 -0.133 0.000 1.148 396 F CA -0.847 56.968 58.000 -0.307 0.000 0.940 396 F CB 1.652 40.443 39.000 -0.349 0.000 1.194 396 F HN 0.587 nan 8.300 nan 0.000 0.438 397 N N 4.174 122.573 118.700 -0.501 0.000 2.400 397 N HA 0.747 5.490 4.740 0.005 0.000 0.288 397 N C -0.564 174.826 175.510 -0.201 0.000 1.024 397 N CA -0.596 52.298 53.050 -0.260 0.000 0.894 397 N CB 1.800 40.130 38.487 -0.261 0.000 1.173 397 N HN 0.650 nan 8.380 nan 0.000 0.487 398 A N 1.761 124.575 122.820 -0.009 0.000 3.158 398 A HA 0.690 5.013 4.320 0.005 0.000 0.217 398 A C 0.189 177.791 177.584 0.031 0.000 1.469 398 A CA -0.401 51.599 52.037 -0.063 0.000 0.885 398 A CB 0.398 19.234 19.000 -0.273 0.000 1.662 398 A HN 0.662 nan 8.150 nan 0.000 0.512 399 L N -0.935 120.263 121.223 -0.041 0.000 3.759 399 L HA 0.124 4.467 4.340 0.005 0.000 0.355 399 L C 0.982 177.801 176.870 -0.085 0.000 1.271 399 L CA 0.930 55.740 54.840 -0.051 0.000 1.142 399 L CB 0.473 42.540 42.059 0.014 0.000 1.474 399 L HN 1.241 nan 8.230 nan 0.000 0.624 400 T N -3.679 110.795 114.554 -0.134 0.000 7.714 400 T HA -0.270 4.082 4.350 0.005 0.000 0.312 400 T C 0.560 175.200 174.700 -0.099 0.000 1.937 400 T CA 1.247 63.267 62.100 -0.133 0.000 2.886 400 T CB -2.531 66.285 68.868 -0.086 0.000 2.426 400 T HN 0.545 nan 8.240 nan 0.000 1.226 401 S N 0.537 116.187 115.700 -0.084 0.000 2.632 401 S HA 0.626 5.099 4.470 0.005 0.000 0.267 401 S C 0.765 175.294 174.600 -0.118 0.000 1.193 401 S CA 0.123 58.253 58.200 -0.116 0.000 1.003 401 S CB 0.925 64.058 63.200 -0.111 0.000 1.073 401 S HN 0.988 nan 8.310 nan 0.000 0.553 402 Q N -0.378 119.247 119.800 -0.293 0.000 1.473 402 Q HA -0.226 4.116 4.340 0.005 0.000 0.398 402 Q C -0.265 175.794 176.000 0.099 0.000 0.949 402 Q CA 1.476 57.007 55.803 -0.453 0.000 0.671 402 Q CB -1.245 27.337 28.738 -0.259 0.000 4.486 402 Q HN 0.839 nan 8.270 nan 0.000 0.628 403 D N -0.017 120.620 120.400 0.395 0.000 2.328 403 D HA 0.081 4.723 4.640 0.005 0.000 0.226 403 D C 0.891 177.299 176.300 0.180 0.000 1.066 403 D CA 0.372 54.595 54.000 0.371 0.000 0.861 403 D CB -0.451 40.656 40.800 0.512 0.000 0.912 403 D HN 0.288 nan 8.370 nan 0.000 0.521 404 N N 0.001 118.733 118.700 0.052 0.000 2.094 404 N HA -0.156 4.586 4.740 0.005 0.000 0.191 404 N C 1.668 176.618 175.510 -0.933 0.000 1.023 404 N CA 1.440 54.142 53.050 -0.580 0.000 0.857 404 N CB -0.166 38.078 38.487 -0.404 0.000 1.013 404 N HN -0.003 nan 8.380 nan 0.000 0.426 405 T N 0.956 115.254 114.554 -0.427 0.000 2.760 405 T HA -0.131 4.222 4.350 0.005 0.000 0.269 405 T C 1.718 176.235 174.700 -0.304 0.000 1.047 405 T CA 0.810 62.716 62.100 -0.323 0.000 1.139 405 T CB -0.298 68.487 68.868 -0.138 0.000 0.855 405 T HN 0.204 nan 8.240 nan 0.000 0.471 406 L N 0.248 121.320 121.223 -0.252 0.000 2.083 406 L HA -0.077 4.266 4.340 0.005 0.000 0.209 406 L C 2.181 179.014 176.870 -0.061 0.000 1.083 406 L CA 1.586 56.368 54.840 -0.096 0.000 0.752 406 L CB -0.483 41.594 42.059 0.029 0.000 0.899 406 L HN 0.459 nan 8.230 nan 0.000 0.433 407 F N -3.211 116.697 119.950 -0.070 0.000 2.717 407 F HA 0.229 4.759 4.527 0.005 0.000 0.297 407 F C 1.870 177.613 175.800 -0.094 0.000 1.113 407 F CA -0.240 57.713 58.000 -0.078 0.000 1.319 407 F CB -0.837 38.104 39.000 -0.099 0.000 1.097 407 F HN -0.216 nan 8.300 nan 0.000 0.595 408 L N 1.025 121.968 121.223 -0.466 0.000 1.990 408 L HA -0.234 4.108 4.340 0.005 0.000 0.213 408 L C 2.260 179.177 176.870 0.078 0.000 1.072 408 L CA 1.971 56.608 54.840 -0.338 0.000 0.755 408 L CB -0.667 41.109 42.059 -0.471 0.000 0.889 408 L HN 0.178 nan 8.230 nan 0.000 0.432 409 D N -0.319 120.095 120.400 0.022 0.000 2.077 409 D HA -0.190 4.453 4.640 0.005 0.000 0.196 409 D C 1.732 178.100 176.300 0.113 0.000 0.986 409 D CA 1.481 55.525 54.000 0.073 0.000 0.829 409 D CB -0.325 40.490 40.800 0.025 0.000 0.983 409 D HN 0.268 nan 8.370 nan 0.000 0.453 410 D N 0.511 120.967 120.400 0.094 0.000 2.191 410 D HA -0.160 4.483 4.640 0.005 0.000 0.190 410 D C 1.924 178.297 176.300 0.121 0.000 1.007 410 D CA 0.846 54.899 54.000 0.089 0.000 0.865 410 D CB -0.201 40.648 40.800 0.081 0.000 0.929 410 D HN 0.176 nan 8.370 nan 0.000 0.447 411 L N -0.711 120.661 121.223 0.250 0.000 2.591 411 L HA 0.133 4.476 4.340 0.005 0.000 0.228 411 L C 0.336 177.357 176.870 0.251 0.000 1.133 411 L CA 0.232 55.252 54.840 0.300 0.000 0.880 411 L CB -0.072 42.302 42.059 0.525 0.000 1.033 411 L HN 0.057 nan 8.230 nan 0.000 0.450 412 K N -0.612 119.927 120.400 0.232 0.000 3.294 412 K HA -0.153 4.170 4.320 0.005 0.000 0.277 412 K C -0.665 175.985 176.600 0.083 0.000 1.235 412 K CA 0.066 56.422 56.287 0.115 0.000 0.818 412 K CB -1.899 30.617 32.500 0.027 0.000 1.371 412 K HN 0.009 nan 8.250 nan 0.000 0.520 413 F N 1.863 121.852 119.950 0.064 0.000 2.464 413 F HA 0.211 4.742 4.527 0.008 0.000 0.353 413 F C 1.678 177.494 175.800 0.026 0.000 1.191 413 F CA 0.144 58.173 58.000 0.049 0.000 1.147 413 F CB 0.560 39.581 39.000 0.035 0.000 1.294 413 F HN 0.147 nan 8.300 nan 0.000 0.583 414 G N 4.879 113.763 108.800 0.141 0.000 2.321 414 G HA2 0.130 4.093 3.960 0.005 0.000 0.237 414 G HA3 0.130 4.093 3.960 0.005 0.000 0.237 414 G C -2.351 172.612 174.900 0.105 0.000 1.282 414 G CA -1.084 44.085 45.100 0.116 0.000 0.886 414 G HN 0.355 nan 8.290 nan 0.000 0.528 415 P HA 0.089 nan 4.420 nan 0.000 0.262 415 P C 0.879 178.183 177.300 0.006 0.000 1.455 415 P CA 0.045 63.158 63.100 0.022 0.000 1.217 415 P CB 0.096 31.808 31.700 0.020 0.000 1.625 416 G N 3.598 112.364 108.800 -0.057 0.000 2.484 416 G HA2 -0.012 3.951 3.960 0.005 0.000 0.235 416 G HA3 -0.012 3.951 3.960 0.005 0.000 0.235 416 G C 0.721 175.567 174.900 -0.091 0.000 1.282 416 G CA -0.377 44.669 45.100 -0.089 0.000 0.857 416 G HN 0.417 nan 8.290 nan 0.000 0.571 417 D N 0.438 120.847 120.400 0.015 0.000 2.349 417 D HA 0.095 4.738 4.640 0.005 0.000 0.224 417 D C 1.228 177.455 176.300 -0.121 0.000 1.029 417 D CA 0.115 54.076 54.000 -0.065 0.000 0.879 417 D CB -0.074 40.737 40.800 0.019 0.000 0.906 417 D HN 0.462 nan 8.370 nan 0.000 0.528 418 G N -0.369 108.403 108.800 -0.047 0.000 2.372 418 G HA2 0.461 4.424 3.960 0.005 0.000 0.283 418 G HA3 0.461 4.424 3.960 0.005 0.000 0.283 418 G C -1.087 173.773 174.900 -0.066 0.000 1.177 418 G CA -0.654 44.529 45.100 0.137 0.000 0.842 418 G HN 0.108 nan 8.290 nan 0.000 0.503 419 F N 0.956 121.036 119.950 0.217 0.000 2.495 419 F HA 0.491 5.021 4.527 0.006 0.000 0.327 419 F C 0.131 175.942 175.800 0.017 0.000 1.103 419 F CA -0.839 57.204 58.000 0.072 0.000 0.949 419 F CB 2.435 41.474 39.000 0.064 0.000 1.142 419 F HN 0.074 nan 8.300 nan 0.000 0.457 420 L N 4.482 125.744 121.223 0.064 0.000 2.372 420 L HA 0.469 4.812 4.340 0.005 0.000 0.274 420 L C -1.538 175.224 176.870 -0.182 0.000 0.988 420 L CA -0.736 54.020 54.840 -0.140 0.000 0.833 420 L CB 1.352 43.145 42.059 -0.442 0.000 1.236 420 L HN 0.690 nan 8.230 nan 0.000 0.410 421 N N 3.809 122.368 118.700 -0.236 0.000 2.443 421 N HA 0.555 5.298 4.740 0.005 0.000 0.295 421 N C -1.227 173.846 175.510 -0.728 0.000 1.076 421 N CA -0.431 52.402 53.050 -0.361 0.000 0.919 421 N CB 1.099 39.356 38.487 -0.383 0.000 1.176 421 N HN 0.146 nan 8.380 nan 0.000 0.487 422 F N 1.035 120.632 119.950 -0.588 0.000 2.420 422 F HA 0.446 4.976 4.527 0.004 0.000 0.342 422 F C -0.436 174.947 175.800 -0.695 0.000 1.113 422 F CA -0.561 57.151 58.000 -0.480 0.000 1.059 422 F CB 0.749 39.611 39.000 -0.231 0.000 1.128 422 F HN 0.379 nan 8.300 nan 0.000 0.475 423 Y N 2.583 122.722 120.300 -0.269 0.000 2.477 423 Y HA 0.632 5.184 4.550 0.004 0.000 0.347 423 Y C -0.749 174.955 175.900 -0.326 0.000 0.981 423 Y CA -1.120 56.683 58.100 -0.494 0.000 1.033 423 Y CB 1.708 39.443 38.460 -1.208 0.000 1.245 423 Y HN 0.304 nan 8.280 nan 0.000 0.455 424 L N 3.752 125.051 121.223 0.128 0.000 2.287 424 L HA 0.375 4.718 4.340 0.005 0.000 0.287 424 L C -0.745 176.416 176.870 0.485 0.000 1.022 424 L CA -0.603 54.415 54.840 0.296 0.000 0.814 424 L CB 0.983 43.186 42.059 0.240 0.000 1.217 424 L HN 0.548 nan 8.230 nan 0.000 0.420 425 F N 4.764 125.026 119.950 0.520 0.000 2.456 425 F HA 0.114 4.644 4.527 0.005 0.000 0.358 425 F C 1.394 177.430 175.800 0.394 0.000 1.095 425 F CA 0.147 58.427 58.000 0.468 0.000 1.216 425 F CB 0.204 39.419 39.000 0.358 0.000 1.125 425 F HN 0.708 nan 8.300 nan 0.000 0.549 426 N N 5.188 123.729 118.700 -0.265 0.000 2.725 426 N HA -0.320 4.423 4.740 0.005 0.000 0.251 426 N C -1.693 174.039 175.510 0.371 0.000 1.031 426 N CA 0.702 53.692 53.050 -0.101 0.000 0.720 426 N CB -0.975 37.390 38.487 -0.204 0.000 0.930 426 N HN 0.762 nan 8.380 nan 0.000 0.543 427 Y N 0.365 120.750 120.300 0.141 0.000 2.264 427 Y HA 0.217 4.770 4.550 0.005 0.000 0.321 427 Y C -0.504 175.426 175.900 0.050 0.000 1.199 427 Y CA -0.963 57.208 58.100 0.118 0.000 1.175 427 Y CB 0.641 39.156 38.460 0.091 0.000 1.213 427 Y HN 0.144 nan 8.280 nan 0.000 0.414 428 R N 3.803 124.186 120.500 -0.195 0.000 2.543 428 R HA 0.820 5.163 4.340 0.005 0.000 0.277 428 R C -0.888 175.353 176.300 -0.098 0.000 1.074 428 R CA -0.084 55.941 56.100 -0.125 0.000 1.076 428 R CB 1.047 31.256 30.300 -0.152 0.000 0.993 428 R HN 0.562 nan 8.270 nan 0.000 0.459 429 A N 2.227 125.063 122.820 0.026 0.000 2.574 429 A HA 0.410 4.733 4.320 0.005 0.000 0.297 429 A C -1.305 176.301 177.584 0.036 0.000 1.062 429 A CA -1.055 51.030 52.037 0.081 0.000 0.686 429 A CB 1.683 20.796 19.000 0.188 0.000 1.285 429 A HN 0.660 nan 8.150 nan 0.000 0.403 430 K N 1.678 122.096 120.400 0.029 0.000 2.322 430 K HA 0.481 4.804 4.320 0.005 0.000 0.283 430 K C -2.562 174.044 176.600 0.009 0.000 1.042 430 K CA -1.721 54.573 56.287 0.011 0.000 0.958 430 K CB 0.319 32.822 32.500 0.005 0.000 0.984 430 K HN 0.353 nan 8.250 nan 0.000 0.473 431 P HA -0.137 nan 4.420 nan 0.000 0.249 431 P C -0.750 176.541 177.300 -0.015 0.000 1.140 431 P CA 0.770 63.867 63.100 -0.006 0.000 0.803 431 P CB -0.001 31.697 31.700 -0.004 0.000 0.745 432 I N 2.466 123.020 120.570 -0.027 0.000 2.472 432 I HA 0.110 4.283 4.170 0.005 0.000 0.290 432 I C 1.434 177.522 176.117 -0.048 0.000 1.016 432 I CA -0.599 60.678 61.300 -0.038 0.000 1.348 432 I CB 0.848 38.812 38.000 -0.060 0.000 1.417 432 I HN 0.284 nan 8.210 nan 0.000 0.521 433 T N 1.743 116.278 114.554 -0.031 0.000 2.906 433 T HA 0.131 4.483 4.350 0.005 0.000 0.320 433 T C 0.891 175.560 174.700 -0.052 0.000 1.088 433 T CA -0.080 62.006 62.100 -0.024 0.000 1.120 433 T CB 1.058 69.931 68.868 0.007 0.000 1.000 433 T HN 0.903 nan 8.240 nan 0.000 0.550 434 G N -1.140 107.638 108.800 -0.036 0.000 3.443 434 G HA2 0.505 4.468 3.960 0.005 0.000 0.252 434 G HA3 0.505 4.468 3.960 0.005 0.000 0.252 434 G C 0.974 175.860 174.900 -0.023 0.000 1.015 434 G CA 0.023 45.093 45.100 -0.050 0.000 0.891 434 G HN 1.839 nan 8.290 nan 0.000 0.510 435 G N -0.066 108.729 108.800 -0.008 0.000 2.157 435 G HA2 -0.222 3.741 3.960 0.005 0.000 0.239 435 G HA3 -0.222 3.741 3.960 0.005 0.000 0.239 435 G C 0.118 175.020 174.900 0.004 0.000 0.982 435 G CA 0.317 45.412 45.100 -0.008 0.000 0.650 435 G HN 0.555 nan 8.290 nan 0.000 0.527 436 L N 0.306 121.543 121.223 0.024 0.000 2.346 436 L HA 0.470 4.813 4.340 0.005 0.000 0.276 436 L C 0.397 177.285 176.870 0.030 0.000 1.006 436 L CA -1.120 53.746 54.840 0.042 0.000 0.817 436 L CB 1.606 43.718 42.059 0.089 0.000 1.272 436 L HN 0.108 nan 8.230 nan 0.000 0.421 437 N N 2.692 121.410 118.700 0.029 0.000 2.354 437 N HA 0.120 4.863 4.740 0.005 0.000 0.246 437 N C -1.774 173.748 175.510 0.021 0.000 1.285 437 N CA -0.940 52.122 53.050 0.020 0.000 0.925 437 N CB 0.472 38.970 38.487 0.019 0.000 1.174 437 N HN 0.401 nan 8.380 nan 0.000 0.478 438 P HA -0.150 nan 4.420 nan 0.000 0.221 438 P C -0.298 177.008 177.300 0.010 0.000 1.145 438 P CA 1.209 64.311 63.100 0.004 0.000 0.795 438 P CB 0.028 31.727 31.700 -0.001 0.000 0.775 439 D N -2.230 118.183 120.400 0.022 0.000 2.587 439 D HA 0.053 4.695 4.640 0.005 0.000 0.233 439 D C 0.093 176.427 176.300 0.058 0.000 1.213 439 D CA -0.559 53.460 54.000 0.032 0.000 0.827 439 D CB -0.663 40.153 40.800 0.027 0.000 1.006 439 D HN -0.100 nan 8.370 nan 0.000 0.490 440 N N 0.155 118.901 118.700 0.077 0.000 2.895 440 N HA -0.207 4.536 4.740 0.005 0.000 0.237 440 N C 0.051 175.626 175.510 0.109 0.000 0.934 440 N CA 1.386 54.522 53.050 0.142 0.000 0.984 440 N CB -1.548 37.073 38.487 0.223 0.000 1.089 440 N HN 0.633 nan 8.380 nan 0.000 0.604 441 S N 0.264 116.004 115.700 0.066 0.000 2.593 441 S HA 0.250 4.723 4.470 0.005 0.000 0.269 441 S C 0.311 174.929 174.600 0.030 0.000 1.334 441 S CA -0.715 57.511 58.200 0.042 0.000 1.015 441 S CB 1.114 64.333 63.200 0.031 0.000 0.912 441 S HN 0.180 nan 8.310 nan 0.000 0.541 442 N N 2.184 120.890 118.700 0.011 0.000 2.447 442 N HA -0.040 4.703 4.740 0.005 0.000 0.263 442 N C -0.640 174.868 175.510 -0.004 0.000 1.226 442 N CA 0.307 53.351 53.050 -0.009 0.000 0.906 442 N CB 0.323 38.790 38.487 -0.035 0.000 1.060 442 N HN 0.723 nan 8.380 nan 0.000 0.468 443 D N 3.608 124.007 120.400 -0.002 0.000 2.470 443 D HA 0.052 4.695 4.640 0.005 0.000 0.226 443 D C 1.320 177.628 176.300 0.013 0.000 1.196 443 D CA -0.480 53.526 54.000 0.010 0.000 0.979 443 D CB 0.364 41.175 40.800 0.018 0.000 1.059 443 D HN 0.475 nan 8.370 nan 0.000 0.515 444 I N 1.061 121.637 120.570 0.009 0.000 2.617 444 I HA -0.093 4.080 4.170 0.005 0.000 0.256 444 I C 1.765 177.910 176.117 0.046 0.000 1.167 444 I CA 0.613 61.920 61.300 0.010 0.000 1.469 444 I CB -0.111 37.889 38.000 0.000 0.000 1.098 444 I HN -0.063 nan 8.210 nan 0.000 0.436 445 K N 1.974 122.408 120.400 0.055 0.000 2.097 445 K HA -0.023 4.300 4.320 0.005 0.000 0.205 445 K C 1.626 178.327 176.600 0.168 0.000 1.050 445 K CA 1.671 58.006 56.287 0.079 0.000 0.938 445 K CB -0.279 32.245 32.500 0.040 0.000 0.718 445 K HN 0.616 nan 8.250 nan 0.000 0.442 446 R N -1.198 119.414 120.500 0.185 0.000 2.526 446 R HA 0.402 4.744 4.340 0.005 0.000 0.346 446 R C 0.015 176.541 176.300 0.376 0.000 0.926 446 R CA -0.587 55.737 56.100 0.374 0.000 1.147 446 R CB 0.231 30.559 30.300 0.046 0.000 1.629 446 R HN -0.145 nan 8.270 nan 0.000 0.516 447 R N 0.561 121.173 120.500 0.186 0.000 3.815 447 R HA -0.251 4.092 4.340 0.005 0.000 0.470 447 R C -0.480 175.886 176.300 0.108 0.000 0.241 447 R CA 1.657 57.826 56.100 0.115 0.000 1.481 447 R CB -1.601 28.763 30.300 0.107 0.000 0.988 447 R HN 0.275 nan 8.270 nan 0.000 0.570 448 S N -0.772 115.001 115.700 0.121 0.000 2.541 448 S HA 0.420 4.893 4.470 0.005 0.000 0.280 448 S C -0.506 174.200 174.600 0.176 0.000 1.112 448 S CA -0.784 57.462 58.200 0.077 0.000 0.925 448 S CB 1.624 64.803 63.200 -0.035 0.000 1.067 448 S HN 0.462 nan 8.310 nan 0.000 0.479 449 N N 1.954 120.732 118.700 0.129 0.000 2.270 449 N HA 0.161 4.904 4.740 0.005 0.000 0.198 449 N C -0.436 175.120 175.510 0.077 0.000 1.117 449 N CA 0.228 53.400 53.050 0.203 0.000 0.845 449 N CB 0.504 39.062 38.487 0.119 0.000 0.980 449 N HN 0.386 nan 8.380 nan 0.000 0.486 450 V N 0.307 120.145 119.914 -0.126 0.000 2.432 450 V HA 0.336 4.459 4.120 0.005 0.000 0.271 450 V C 1.424 177.282 176.094 -0.392 0.000 1.046 450 V CA -0.195 61.923 62.300 -0.304 0.000 0.945 450 V CB 1.220 32.691 31.823 -0.586 0.000 0.992 450 V HN 0.188 nan 8.190 nan 0.000 0.471 451 G N 3.780 112.430 108.800 -0.249 0.000 2.724 451 G HA2 0.155 4.118 3.960 0.005 0.000 0.205 451 G HA3 0.155 4.118 3.960 0.005 0.000 0.205 451 G C 0.530 175.464 174.900 0.055 0.000 1.112 451 G CA 0.510 45.443 45.100 -0.278 0.000 0.793 451 G HN 0.697 nan 8.290 nan 0.000 0.526 452 V N -0.188 119.817 119.914 0.152 0.000 2.775 452 V HA 0.616 4.738 4.120 0.005 0.000 0.299 452 V C -0.158 176.019 176.094 0.138 0.000 1.062 452 V CA -0.991 61.511 62.300 0.338 0.000 1.063 452 V CB 1.614 33.649 31.823 0.353 0.000 0.994 452 V HN -0.093 nan 8.190 nan 0.000 0.483 453 V N 5.770 125.656 119.914 -0.047 0.000 2.304 453 V HA 0.364 4.487 4.120 0.005 0.000 0.278 453 V C 0.387 176.597 176.094 0.193 0.000 1.018 453 V CA -0.380 61.892 62.300 -0.048 0.000 0.814 453 V CB 0.917 32.507 31.823 -0.389 0.000 1.021 453 V HN 0.853 nan 8.190 nan 0.000 0.440 454 M N 4.068 123.836 119.600 0.280 0.000 1.855 454 M HA 0.575 5.058 4.480 0.005 0.000 0.221 454 M C -0.117 176.359 176.300 0.294 0.000 1.275 454 M CA 0.065 55.520 55.300 0.260 0.000 0.937 454 M CB 0.826 33.526 32.600 0.168 0.000 1.279 454 M HN 0.374 nan 8.290 nan 0.000 0.490 455 L N 0.000 121.342 121.223 0.199 0.000 2.949 455 L HA 0.000 4.343 4.340 0.005 0.000 0.249 455 L CA 0.000 54.968 54.840 0.213 0.000 0.813 455 L CB 0.000 42.170 42.059 0.185 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502