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 1z8q_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTVPDLESDS FHVDWYRTYA ELRETAPVTP VRFLGQDAWL VTGYDEAKAA DATA SEQUENCE LSDLRLSSDP KKKYPGVEVE FPAYLGFPED VRNYFATNMG TSDPPTHTRL DATA SEQUENCE RKLVSQEFTV RRVEAMRPRV EQITAELLDE VGDSGVVDIV DRFAHPLPIK DATA SEQUENCE VICELLGVDE KYRGEFGRWS SEILVMDPER AEQRGQAARE VVNFILDLVE DATA SEQUENCE RRRTEPGDDL LSALIRVQDD DDGRLSADEL TSIALVLLLA GFETSVSLIG DATA SEQUENCE IGTYLLLTHP DQLALVRRDP SALPNAVEEI LRYIAPPETT TRFAAEEVEI DATA SEQUENCE GGVAIPQYST VLVANGAANR DPKQFPDPHR FDVTRDTRGH LSFGQGIHFC DATA SEQUENCE MGRPLAKLEG EVALRALFGR FPALSLGIDA DDVVWRRSLL LRGIDHLPVR DATA SEQUENCE LDG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.690 174.700 -0.017 0.000 1.109 2 T CA 0.000 62.093 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 T N 3.318 117.864 114.554 -0.014 0.000 2.723 3 T HA 0.543 4.941 4.350 0.080 0.000 0.297 3 T C -0.222 174.469 174.700 -0.015 0.000 0.925 3 T CA -0.082 62.011 62.100 -0.012 0.000 1.030 3 T CB 1.333 70.197 68.868 -0.008 0.000 0.905 3 T HN 0.263 nan 8.240 nan 0.000 0.502 4 V N 7.389 127.290 119.914 -0.023 0.000 2.455 4 V HA 0.313 4.481 4.120 0.080 0.000 0.273 4 V C -2.152 173.946 176.094 0.006 0.000 1.045 4 V CA -2.041 60.239 62.300 -0.033 0.000 0.976 4 V CB 0.550 32.333 31.823 -0.066 0.000 0.993 4 V HN 0.652 nan 8.190 nan 0.000 0.475 5 P HA 0.144 nan 4.420 nan 0.000 0.266 5 P C -1.016 176.365 177.300 0.135 0.000 1.195 5 P CA 0.114 63.298 63.100 0.140 0.000 0.768 5 P CB 0.310 32.168 31.700 0.262 0.000 0.838 6 D N 2.886 123.404 120.400 0.198 0.000 2.427 6 D HA 0.100 4.788 4.640 0.080 0.000 0.226 6 D C 1.068 177.495 176.300 0.211 0.000 1.076 6 D CA -0.294 53.798 54.000 0.153 0.000 0.849 6 D CB 0.759 41.636 40.800 0.128 0.000 1.052 6 D HN 0.254 nan 8.370 nan 0.000 0.515 7 L N 2.730 123.921 121.223 -0.054 0.000 2.549 7 L HA -0.086 4.302 4.340 0.080 0.000 0.230 7 L C 1.609 178.487 176.870 0.014 0.000 1.162 7 L CA 0.809 55.362 54.840 -0.479 0.000 0.834 7 L CB -0.099 41.354 42.059 -1.010 0.000 0.947 7 L HN 0.422 nan 8.230 nan 0.000 0.452 8 E N -0.303 120.052 120.200 0.258 0.000 2.400 8 E HA -0.007 4.391 4.350 0.080 0.000 0.195 8 E C 1.119 177.883 176.600 0.273 0.000 1.012 8 E CA 0.087 56.666 56.400 0.299 0.000 0.875 8 E CB 0.332 30.161 29.700 0.215 0.000 0.859 8 E HN 0.453 nan 8.360 nan 0.000 0.498 9 S N 0.882 116.742 115.700 0.266 0.000 2.576 9 S HA -0.028 4.490 4.470 0.080 0.000 0.272 9 S C 0.499 175.222 174.600 0.206 0.000 1.352 9 S CA -0.392 57.923 58.200 0.192 0.000 1.021 9 S CB 0.920 64.199 63.200 0.132 0.000 0.887 9 S HN -0.096 nan 8.310 nan 0.000 0.542 10 D N 1.208 121.678 120.400 0.117 0.000 2.309 10 D HA -0.020 4.668 4.640 0.080 0.000 0.212 10 D C 1.782 178.084 176.300 0.003 0.000 0.968 10 D CA 1.191 55.255 54.000 0.107 0.000 0.882 10 D CB -0.336 40.501 40.800 0.062 0.000 0.918 10 D HN 0.534 nan 8.370 nan 0.000 0.503 11 S N -0.381 115.240 115.700 -0.133 0.000 2.440 11 S HA -0.112 4.406 4.470 0.080 0.000 0.238 11 S C 0.906 175.144 174.600 -0.603 0.000 1.010 11 S CA 0.606 58.577 58.200 -0.382 0.000 0.972 11 S CB -0.148 62.716 63.200 -0.560 0.000 0.774 11 S HN 0.285 nan 8.310 nan 0.000 0.501 12 F N -0.064 119.712 119.950 -0.291 0.000 2.639 12 F HA 0.298 4.803 4.527 -0.036 0.000 0.302 12 F C 1.358 176.533 175.800 -1.042 0.000 1.097 12 F CA -0.114 57.509 58.000 -0.628 0.000 1.294 12 F CB 0.262 38.835 39.000 -0.712 0.000 1.027 12 F HN 0.254 nan 8.300 nan 0.000 0.550 13 H N -1.828 117.207 119.070 -0.059 0.000 3.650 13 H HA 0.394 5.005 4.556 0.091 0.000 0.260 13 H C -0.554 174.897 175.328 0.204 0.000 1.194 13 H CA 0.321 56.259 56.048 -0.183 0.000 1.135 13 H CB 0.915 30.583 29.762 -0.156 0.000 1.612 13 H HN -0.178 nan 8.280 nan 0.000 0.703 14 V N 2.057 122.167 119.914 0.326 0.000 2.419 14 V HA 0.094 4.261 4.120 0.080 0.000 0.287 14 V C 0.126 176.296 176.094 0.126 0.000 1.017 14 V CA -0.697 61.761 62.300 0.264 0.000 0.844 14 V CB 1.800 33.699 31.823 0.127 0.000 1.011 14 V HN 0.326 nan 8.190 nan 0.000 0.429 15 D N 3.181 123.593 120.400 0.018 0.000 2.811 15 D HA -0.271 4.417 4.640 0.080 0.000 0.231 15 D C 0.848 176.973 176.300 -0.292 0.000 1.157 15 D CA 1.587 55.445 54.000 -0.237 0.000 0.716 15 D CB -0.677 40.040 40.800 -0.139 0.000 1.077 15 D HN 0.878 nan 8.370 nan 0.000 0.428 16 W N -1.647 119.449 121.300 -0.340 0.000 2.424 16 W HA -0.120 4.577 4.660 0.063 0.000 0.264 16 W C 1.362 177.485 176.519 -0.660 0.000 1.229 16 W CA 0.620 57.618 57.345 -0.578 0.000 1.208 16 W CB -0.901 28.144 29.460 -0.692 0.000 1.127 16 W HN 0.198 nan 8.180 nan 0.000 0.588 17 Y N 1.082 120.982 120.300 -0.666 0.000 2.457 17 Y HA 0.014 4.618 4.550 0.091 0.000 0.292 17 Y C 2.838 178.681 175.900 -0.094 0.000 1.125 17 Y CA 1.731 59.670 58.100 -0.267 0.000 1.254 17 Y CB -0.679 37.590 38.460 -0.319 0.000 1.012 17 Y HN 0.054 nan 8.280 nan 0.000 0.555 18 R N -0.562 119.879 120.500 -0.098 0.000 2.090 18 R HA -0.110 4.278 4.340 0.080 0.000 0.228 18 R C 1.802 178.065 176.300 -0.062 0.000 1.110 18 R CA 1.820 57.874 56.100 -0.076 0.000 0.973 18 R CB -0.267 29.944 30.300 -0.148 0.000 0.869 18 R HN 0.144 nan 8.270 nan 0.000 0.440 19 T N 0.278 114.724 114.554 -0.181 0.000 2.746 19 T HA -0.134 4.264 4.350 0.080 0.000 0.267 19 T C 1.264 175.925 174.700 -0.066 0.000 1.039 19 T CA 1.310 63.261 62.100 -0.248 0.000 1.142 19 T CB -0.346 68.182 68.868 -0.567 0.000 0.866 19 T HN 0.231 nan 8.240 nan 0.000 0.444 20 Y N 1.662 121.958 120.300 -0.007 0.000 2.181 20 Y HA 0.040 4.604 4.550 0.024 0.000 0.288 20 Y C 2.757 178.706 175.900 0.082 0.000 1.146 20 Y CA 0.048 58.190 58.100 0.070 0.000 1.164 20 Y CB -1.300 37.208 38.460 0.079 0.000 0.982 20 Y HN 0.201 nan 8.280 nan 0.000 0.515 21 A N 0.227 123.207 122.820 0.267 0.000 1.883 21 A HA -0.247 4.121 4.320 0.080 0.000 0.217 21 A C 2.149 179.808 177.584 0.124 0.000 1.186 21 A CA 2.020 54.173 52.037 0.193 0.000 0.624 21 A CB -0.741 18.384 19.000 0.209 0.000 0.822 21 A HN 0.545 nan 8.150 nan 0.000 0.444 22 E N -0.238 120.012 120.200 0.083 0.000 2.085 22 E HA -0.171 4.227 4.350 0.080 0.000 0.194 22 E C 2.011 178.648 176.600 0.062 0.000 0.994 22 E CA 1.232 57.660 56.400 0.048 0.000 0.801 22 E CB -0.322 29.379 29.700 0.002 0.000 0.743 22 E HN 0.644 nan 8.360 nan 0.000 0.453 23 L N 0.411 121.689 121.223 0.092 0.000 2.005 23 L HA -0.155 4.233 4.340 0.080 0.000 0.207 23 L C 2.799 179.727 176.870 0.098 0.000 1.072 23 L CA 1.074 55.977 54.840 0.104 0.000 0.744 23 L CB -0.449 41.709 42.059 0.166 0.000 0.895 23 L HN 0.073 nan 8.230 nan 0.000 0.433 24 R N 0.512 121.081 120.500 0.115 0.000 2.113 24 R HA -0.250 4.138 4.340 0.080 0.000 0.244 24 R C 2.158 178.503 176.300 0.075 0.000 1.142 24 R CA 2.170 58.326 56.100 0.093 0.000 0.953 24 R CB -0.204 30.158 30.300 0.103 0.000 0.860 24 R HN 0.433 nan 8.270 nan 0.000 0.438 25 E N -1.118 119.126 120.200 0.073 0.000 2.097 25 E HA -0.191 4.207 4.350 0.080 0.000 0.196 25 E C 1.937 178.566 176.600 0.048 0.000 1.000 25 E CA 2.043 58.477 56.400 0.056 0.000 0.804 25 E CB -0.078 29.654 29.700 0.052 0.000 0.740 25 E HN 0.420 nan 8.360 nan 0.000 0.454 26 T N -0.118 114.465 114.554 0.048 0.000 2.732 26 T HA 0.090 4.488 4.350 0.080 0.000 0.261 26 T C 0.459 175.187 174.700 0.046 0.000 1.040 26 T CA 1.135 63.260 62.100 0.042 0.000 1.145 26 T CB 0.175 69.066 68.868 0.038 0.000 0.866 26 T HN 0.197 nan 8.240 nan 0.000 0.427 27 A N 1.295 124.149 122.820 0.056 0.000 2.509 27 A HA 0.541 4.909 4.320 0.080 0.000 0.282 27 A C -2.354 175.273 177.584 0.071 0.000 1.054 27 A CA -1.136 50.939 52.037 0.063 0.000 0.820 27 A CB 1.151 20.193 19.000 0.070 0.000 1.333 27 A HN 0.016 nan 8.150 nan 0.000 0.409 28 P HA -0.017 nan 4.420 nan 0.000 0.231 28 P C 0.096 177.431 177.300 0.060 0.000 1.158 28 P CA 1.029 64.164 63.100 0.057 0.000 0.763 28 P CB 0.180 31.908 31.700 0.047 0.000 0.805 29 V N 0.527 120.494 119.914 0.088 0.000 2.501 29 V HA 0.231 4.399 4.120 0.080 0.000 0.277 29 V C 0.052 176.284 176.094 0.230 0.000 1.004 29 V CA -0.420 61.965 62.300 0.141 0.000 0.862 29 V CB 1.539 33.423 31.823 0.102 0.000 1.035 29 V HN 0.121 nan 8.190 nan 0.000 0.448 30 T N 2.890 117.558 114.554 0.189 0.000 2.907 30 T HA 0.774 5.172 4.350 0.080 0.000 0.292 30 T C -3.144 171.490 174.700 -0.110 0.000 1.043 30 T CA -2.658 59.496 62.100 0.092 0.000 1.003 30 T CB 2.717 71.604 68.868 0.031 0.000 1.084 30 T HN 0.251 nan 8.240 nan 0.000 0.483 31 P HA 0.464 nan 4.420 nan 0.000 0.275 31 P C -0.565 176.501 177.300 -0.390 0.000 1.228 31 P CA -0.440 62.168 63.100 -0.819 0.000 0.786 31 P CB 0.911 32.075 31.700 -0.895 0.000 0.927 32 V N 0.485 120.188 119.914 -0.352 0.000 3.202 32 V HA 0.722 4.890 4.120 0.080 0.000 0.306 32 V C -1.092 174.916 176.094 -0.142 0.000 1.283 32 V CA -1.039 61.148 62.300 -0.187 0.000 1.065 32 V CB 2.556 34.277 31.823 -0.170 0.000 1.079 32 V HN 0.205 nan 8.190 nan 0.000 0.448 33 R N 1.019 121.483 120.500 -0.060 0.000 2.637 33 R HA 0.773 5.161 4.340 0.080 0.000 0.291 33 R C -1.901 174.471 176.300 0.121 0.000 0.963 33 R CA -0.400 55.704 56.100 0.006 0.000 0.901 33 R CB 1.901 32.207 30.300 0.010 0.000 1.160 33 R HN 0.858 nan 8.270 nan 0.000 0.457 34 F N 2.878 122.772 119.950 -0.093 0.000 2.670 34 F HA 0.188 4.777 4.527 0.104 0.000 0.332 34 F C -0.542 175.219 175.800 -0.064 0.000 1.179 34 F CA -1.124 56.821 58.000 -0.093 0.000 1.076 34 F CB 0.666 39.586 39.000 -0.133 0.000 1.322 34 F HN 0.404 nan 8.300 nan 0.000 0.515 35 L N 5.427 126.406 121.223 -0.407 0.000 3.737 35 L HA -0.089 4.299 4.340 0.080 0.000 0.418 35 L C 1.110 177.871 176.870 -0.181 0.000 1.216 35 L CA 1.533 56.133 54.840 -0.400 0.000 0.915 35 L CB -1.655 40.022 42.059 -0.637 0.000 1.834 35 L HN 1.454 nan 8.230 nan 0.000 0.943 36 G N -1.134 107.611 108.800 -0.092 0.000 2.147 36 G HA2 -0.226 3.782 3.960 0.080 0.000 0.244 36 G HA3 -0.226 3.782 3.960 0.080 0.000 0.244 36 G C 0.153 175.036 174.900 -0.029 0.000 1.005 36 G CA 0.702 45.773 45.100 -0.049 0.000 0.713 36 G HN 1.008 nan 8.290 nan 0.000 0.515 37 Q N -0.845 118.943 119.800 -0.020 0.000 2.462 37 Q HA 0.656 5.044 4.340 0.080 0.000 0.285 37 Q C -1.586 174.417 176.000 0.005 0.000 1.035 37 Q CA -1.242 54.562 55.803 0.002 0.000 0.799 37 Q CB 1.519 30.267 28.738 0.017 0.000 1.452 37 Q HN 0.042 nan 8.270 nan 0.000 0.404 38 D N 0.366 120.764 120.400 -0.004 0.000 2.304 38 D HA 0.661 5.349 4.640 0.080 0.000 0.247 38 D C -0.712 175.566 176.300 -0.037 0.000 1.089 38 D CA 0.255 54.222 54.000 -0.056 0.000 0.910 38 D CB 1.682 42.435 40.800 -0.078 0.000 1.199 38 D HN 0.700 nan 8.370 nan 0.000 0.426 39 A N 1.121 123.862 122.820 -0.132 0.000 2.568 39 A HA 0.655 5.023 4.320 0.080 0.000 0.291 39 A C -2.040 175.391 177.584 -0.255 0.000 1.159 39 A CA -0.894 51.114 52.037 -0.048 0.000 0.679 39 A CB 1.034 20.037 19.000 0.006 0.000 1.285 39 A HN 0.480 nan 8.150 nan 0.000 0.428 40 W N -0.309 120.943 121.300 -0.078 0.000 2.683 40 W HA 0.628 5.354 4.660 0.111 0.000 0.329 40 W C -0.767 175.692 176.519 -0.100 0.000 1.037 40 W CA -0.279 57.019 57.345 -0.079 0.000 1.232 40 W CB 1.895 31.305 29.460 -0.083 0.000 1.390 40 W HN 0.541 nan 8.180 nan 0.000 0.465 41 L N 4.416 125.679 121.223 0.067 0.000 2.282 41 L HA 0.666 5.054 4.340 0.080 0.000 0.288 41 L C -0.809 176.075 176.870 0.025 0.000 1.033 41 L CA -0.665 54.168 54.840 -0.012 0.000 0.807 41 L CB 1.149 43.168 42.059 -0.066 0.000 1.209 41 L HN 0.206 nan 8.230 nan 0.000 0.423 42 V N 4.739 124.641 119.914 -0.021 0.000 2.311 42 V HA 0.289 4.457 4.120 0.080 0.000 0.275 42 V C 0.968 177.019 176.094 -0.072 0.000 1.022 42 V CA 0.257 62.542 62.300 -0.024 0.000 0.830 42 V CB 0.766 32.566 31.823 -0.039 0.000 1.012 42 V HN 0.955 nan 8.190 nan 0.000 0.452 43 T N 0.630 115.158 114.554 -0.043 0.000 3.022 43 T HA 0.201 4.598 4.350 0.080 0.000 0.250 43 T C 0.963 175.663 174.700 -0.001 0.000 1.060 43 T CA 0.428 62.485 62.100 -0.071 0.000 1.013 43 T CB 0.407 69.261 68.868 -0.023 0.000 0.982 43 T HN 0.673 nan 8.240 nan 0.000 0.508 44 G N 0.043 108.858 108.800 0.024 0.000 2.415 44 G HA2 0.397 4.405 3.960 0.080 0.000 0.269 44 G HA3 0.397 4.405 3.960 0.080 0.000 0.269 44 G C 0.098 175.043 174.900 0.075 0.000 1.209 44 G CA -0.625 44.514 45.100 0.066 0.000 0.835 44 G HN 0.227 nan 8.290 nan 0.000 0.534 45 Y N 1.279 121.603 120.300 0.039 0.000 2.114 45 Y HA -0.174 4.423 4.550 0.078 0.000 0.284 45 Y C 2.323 178.243 175.900 0.033 0.000 1.143 45 Y CA 2.384 60.518 58.100 0.057 0.000 1.135 45 Y CB 0.122 38.631 38.460 0.081 0.000 0.980 45 Y HN 0.510 nan 8.280 nan 0.000 0.499 46 D N 0.171 120.659 120.400 0.146 0.000 2.133 46 D HA -0.179 4.509 4.640 0.080 0.000 0.195 46 D C 1.938 178.200 176.300 -0.062 0.000 0.997 46 D CA 1.848 55.877 54.000 0.047 0.000 0.840 46 D CB -0.226 40.627 40.800 0.089 0.000 0.947 46 D HN 0.461 nan 8.370 nan 0.000 0.452 47 E N 0.649 120.825 120.200 -0.040 0.000 2.051 47 E HA -0.059 4.339 4.350 0.080 0.000 0.192 47 E C 2.046 178.590 176.600 -0.093 0.000 0.991 47 E CA 1.196 57.564 56.400 -0.053 0.000 0.799 47 E CB -0.386 29.300 29.700 -0.024 0.000 0.748 47 E HN 0.249 nan 8.360 nan 0.000 0.449 48 A N 0.948 123.691 122.820 -0.129 0.000 1.898 48 A HA -0.223 4.145 4.320 0.080 0.000 0.216 48 A C 2.089 179.566 177.584 -0.178 0.000 1.181 48 A CA 1.773 53.722 52.037 -0.146 0.000 0.620 48 A CB -0.428 18.481 19.000 -0.153 0.000 0.819 48 A HN 0.149 nan 8.150 nan 0.000 0.442 49 K N -0.319 119.909 120.400 -0.286 0.000 2.057 49 K HA -0.052 4.316 4.320 0.080 0.000 0.206 49 K C 2.142 178.673 176.600 -0.116 0.000 1.050 49 K CA 1.143 57.285 56.287 -0.243 0.000 0.935 49 K CB -0.307 31.972 32.500 -0.369 0.000 0.715 49 K HN 0.355 nan 8.250 nan 0.000 0.439 50 A N 1.159 123.919 122.820 -0.101 0.000 1.873 50 A HA -0.079 4.289 4.320 0.080 0.000 0.215 50 A C 2.347 179.898 177.584 -0.055 0.000 1.186 50 A CA 1.779 53.780 52.037 -0.061 0.000 0.616 50 A CB -0.863 18.104 19.000 -0.055 0.000 0.823 50 A HN 0.470 nan 8.150 nan 0.000 0.442 51 A N -0.039 122.740 122.820 -0.068 0.000 1.883 51 A HA -0.122 4.246 4.320 0.080 0.000 0.217 51 A C 2.133 179.694 177.584 -0.039 0.000 1.186 51 A CA 1.670 53.670 52.037 -0.063 0.000 0.624 51 A CB -0.739 18.217 19.000 -0.073 0.000 0.822 51 A HN 0.490 nan 8.150 nan 0.000 0.444 52 L N -0.375 120.828 121.223 -0.033 0.000 2.275 52 L HA -0.099 4.289 4.340 0.080 0.000 0.215 52 L C 2.325 179.214 176.870 0.031 0.000 1.119 52 L CA 1.202 56.045 54.840 0.005 0.000 0.790 52 L CB -0.260 41.806 42.059 0.010 0.000 0.919 52 L HN 0.297 nan 8.230 nan 0.000 0.443 53 S N -1.811 113.895 115.700 0.010 0.000 2.528 53 S HA -0.021 4.497 4.470 0.080 0.000 0.219 53 S C 0.628 175.237 174.600 0.014 0.000 0.985 53 S CA 0.073 58.284 58.200 0.018 0.000 0.914 53 S CB -0.098 63.105 63.200 0.005 0.000 0.776 53 S HN 0.278 nan 8.310 nan 0.000 0.526 54 D N 1.686 122.087 120.400 0.002 0.000 2.380 54 D HA 0.198 4.886 4.640 0.080 0.000 0.230 54 D C 0.869 177.178 176.300 0.015 0.000 1.154 54 D CA -0.175 53.823 54.000 -0.004 0.000 0.859 54 D CB 0.586 41.368 40.800 -0.030 0.000 1.045 54 D HN 0.151 nan 8.370 nan 0.000 0.495 55 L N 3.307 124.548 121.223 0.030 0.000 2.456 55 L HA -0.053 4.335 4.340 0.080 0.000 0.224 55 L C 2.204 179.109 176.870 0.058 0.000 1.148 55 L CA 0.496 55.369 54.840 0.055 0.000 0.825 55 L CB -0.100 41.993 42.059 0.057 0.000 0.937 55 L HN 0.235 nan 8.230 nan 0.000 0.450 56 R N 0.098 120.614 120.500 0.026 0.000 2.237 56 R HA 0.007 4.395 4.340 0.080 0.000 0.219 56 R C 0.490 176.800 176.300 0.016 0.000 1.080 56 R CA 0.498 56.608 56.100 0.016 0.000 0.995 56 R CB -0.075 30.207 30.300 -0.030 0.000 0.875 56 R HN 0.302 nan 8.270 nan 0.000 0.462 57 L N 1.856 123.088 121.223 0.016 0.000 2.328 57 L HA 0.140 4.528 4.340 0.080 0.000 0.280 57 L C 0.306 177.235 176.870 0.099 0.000 1.111 57 L CA -0.397 54.454 54.840 0.018 0.000 0.909 57 L CB 1.141 43.185 42.059 -0.024 0.000 1.277 57 L HN 0.016 nan 8.230 nan 0.000 0.433 58 S N 1.133 116.947 115.700 0.190 0.000 2.579 58 S HA 0.120 4.638 4.470 0.080 0.000 0.275 58 S C 1.079 175.856 174.600 0.296 0.000 1.345 58 S CA -0.364 57.997 58.200 0.268 0.000 1.031 58 S CB 1.058 64.489 63.200 0.386 0.000 0.892 58 S HN 0.591 nan 8.310 nan 0.000 0.529 59 S N 1.641 117.484 115.700 0.239 0.000 2.559 59 S HA 0.180 4.697 4.470 0.080 0.000 0.226 59 S C -0.358 174.389 174.600 0.246 0.000 1.000 59 S CA -0.416 57.916 58.200 0.219 0.000 0.948 59 S CB 0.088 63.216 63.200 -0.120 0.000 0.870 59 S HN 0.779 nan 8.310 nan 0.000 0.497 60 D N 2.901 123.423 120.400 0.204 0.000 2.396 60 D HA 0.234 4.922 4.640 0.080 0.000 0.225 60 D C -1.702 174.494 176.300 -0.173 0.000 1.121 60 D CA -2.104 51.912 54.000 0.027 0.000 0.853 60 D CB 1.615 42.454 40.800 0.064 0.000 1.043 60 D HN 0.052 nan 8.370 nan 0.000 0.500 61 P HA -0.009 nan 4.420 nan 0.000 0.241 61 P C 0.521 177.575 177.300 -0.410 0.000 1.191 61 P CA 0.407 62.982 63.100 -0.875 0.000 0.771 61 P CB 0.505 31.483 31.700 -1.203 0.000 0.929 62 K N -0.041 120.195 120.400 -0.274 0.000 2.361 62 K HA 0.082 4.450 4.320 0.080 0.000 0.196 62 K C 0.853 177.345 176.600 -0.180 0.000 1.039 62 K CA 0.201 56.367 56.287 -0.201 0.000 1.001 62 K CB 0.100 32.505 32.500 -0.159 0.000 0.795 62 K HN 0.180 nan 8.250 nan 0.000 0.495 63 K N 2.064 122.360 120.400 -0.172 0.000 2.401 63 K HA 0.069 4.436 4.320 0.080 0.000 0.278 63 K C -0.356 176.020 176.600 -0.374 0.000 1.018 63 K CA 0.488 56.622 56.287 -0.256 0.000 0.981 63 K CB 0.623 33.002 32.500 -0.202 0.000 0.933 63 K HN -0.055 nan 8.250 nan 0.000 0.477 64 K N 2.425 122.547 120.400 -0.464 0.000 2.164 64 K HA 0.352 4.720 4.320 0.080 0.000 0.258 64 K C -1.172 175.090 176.600 -0.563 0.000 0.951 64 K CA -0.643 55.428 56.287 -0.361 0.000 0.844 64 K CB 1.081 33.462 32.500 -0.199 0.000 1.099 64 K HN 0.351 nan 8.250 nan 0.000 0.435 65 Y N 0.790 121.057 120.300 -0.055 0.000 2.442 65 Y HA 0.273 4.873 4.550 0.083 0.000 0.344 65 Y C -2.265 173.575 175.900 -0.100 0.000 0.976 65 Y CA -2.803 55.276 58.100 -0.036 0.000 1.040 65 Y CB 1.320 39.754 38.460 -0.044 0.000 1.228 65 Y HN 0.451 nan 8.280 nan 0.000 0.451 66 P HA 0.064 nan 4.420 nan 0.000 0.258 66 P C 0.765 178.062 177.300 -0.006 0.000 1.172 66 P CA 1.682 64.808 63.100 0.044 0.000 0.762 66 P CB 0.235 31.986 31.700 0.085 0.000 0.764 67 G N 1.673 110.466 108.800 -0.013 0.000 2.168 67 G HA2 -0.221 3.787 3.960 0.080 0.000 0.263 67 G HA3 -0.221 3.787 3.960 0.080 0.000 0.263 67 G C 0.115 174.980 174.900 -0.058 0.000 0.977 67 G CA 0.036 45.123 45.100 -0.021 0.000 0.659 67 G HN 0.533 nan 8.290 nan 0.000 0.533 68 V N -0.028 119.828 119.914 -0.098 0.000 2.581 68 V HA 0.578 4.746 4.120 0.080 0.000 0.303 68 V C 0.109 176.185 176.094 -0.029 0.000 1.041 68 V CA -0.741 61.492 62.300 -0.112 0.000 0.907 68 V CB 1.954 33.597 31.823 -0.299 0.000 0.994 68 V HN 0.297 nan 8.190 nan 0.000 0.442 69 E N 2.552 122.755 120.200 0.004 0.000 2.121 69 E HA 0.353 4.750 4.350 0.080 0.000 0.255 69 E C -0.987 175.636 176.600 0.038 0.000 0.906 69 E CA -0.428 55.980 56.400 0.012 0.000 0.745 69 E CB 1.814 31.523 29.700 0.016 0.000 1.155 69 E HN 0.514 nan 8.360 nan 0.000 0.424 70 V N 3.918 123.828 119.914 -0.006 0.000 2.540 70 V HA -0.018 4.150 4.120 0.080 0.000 0.297 70 V C 0.322 176.459 176.094 0.072 0.000 1.024 70 V CA 0.516 62.792 62.300 -0.040 0.000 1.105 70 V CB 0.413 32.084 31.823 -0.253 0.000 0.938 70 V HN 0.573 nan 8.190 nan 0.000 0.482 71 E N 4.695 125.015 120.200 0.200 0.000 2.373 71 E HA 0.348 4.746 4.350 0.080 0.000 0.251 71 E C -1.134 175.670 176.600 0.340 0.000 0.923 71 E CA -0.526 56.003 56.400 0.215 0.000 0.798 71 E CB 1.482 31.252 29.700 0.117 0.000 1.303 71 E HN 0.421 nan 8.360 nan 0.000 0.412 72 F N 2.772 122.751 119.950 0.049 0.000 2.438 72 F HA 0.236 4.818 4.527 0.092 0.000 0.356 72 F C -1.087 174.641 175.800 -0.120 0.000 1.099 72 F CA -2.250 55.749 58.000 -0.003 0.000 1.185 72 F CB 0.521 39.519 39.000 -0.003 0.000 1.115 72 F HN 0.242 nan 8.300 nan 0.000 0.526 73 P HA -0.243 nan 4.420 nan 0.000 0.217 73 P C 1.348 178.515 177.300 -0.221 0.000 1.151 73 P CA 2.177 65.203 63.100 -0.122 0.000 0.849 73 P CB 0.141 31.842 31.700 0.003 0.000 0.787 74 A N -1.956 120.678 122.820 -0.311 0.000 2.131 74 A HA -0.167 4.201 4.320 0.080 0.000 0.220 74 A C 1.200 178.264 177.584 -0.868 0.000 1.158 74 A CA 1.139 52.852 52.037 -0.541 0.000 0.665 74 A CB -1.583 17.038 19.000 -0.632 0.000 0.795 74 A HN 0.312 nan 8.150 nan 0.000 0.460 75 Y N -1.127 118.894 120.300 -0.465 0.000 2.756 75 Y HA 0.364 4.964 4.550 0.084 0.000 0.300 75 Y C 0.329 175.888 175.900 -0.569 0.000 1.113 75 Y CA -1.097 56.449 58.100 -0.923 0.000 1.291 75 Y CB 0.090 38.230 38.460 -0.533 0.000 1.175 75 Y HN 0.217 nan 8.280 nan 0.000 0.534 76 L N 1.096 122.142 121.223 -0.295 0.000 2.534 76 L HA 0.297 4.685 4.340 0.080 0.000 0.271 76 L C 1.168 178.089 176.870 0.085 0.000 1.178 76 L CA 1.166 55.947 54.840 -0.098 0.000 0.907 76 L CB 0.117 42.095 42.059 -0.135 0.000 1.164 76 L HN 0.548 nan 8.230 nan 0.000 0.482 77 G N 3.035 111.911 108.800 0.127 0.000 2.179 77 G HA2 -0.295 3.713 3.960 0.080 0.000 0.260 77 G HA3 -0.295 3.713 3.960 0.080 0.000 0.260 77 G C 0.092 175.162 174.900 0.284 0.000 0.977 77 G CA 0.082 45.288 45.100 0.177 0.000 0.641 77 G HN 0.455 nan 8.290 nan 0.000 0.533 78 F N 1.928 121.854 119.950 -0.040 0.000 2.424 78 F HA 0.513 5.091 4.527 0.084 0.000 0.356 78 F C -1.248 174.517 175.800 -0.058 0.000 1.110 78 F CA -2.877 55.081 58.000 -0.070 0.000 1.161 78 F CB 0.852 39.793 39.000 -0.098 0.000 1.115 78 F HN -0.126 nan 8.300 nan 0.000 0.507 79 P HA 0.057 nan 4.420 nan 0.000 0.272 79 P C 0.953 178.267 177.300 0.023 0.000 1.230 79 P CA -0.225 62.888 63.100 0.020 0.000 0.788 79 P CB 0.709 32.400 31.700 -0.015 0.000 0.949 80 E N 1.202 121.398 120.200 -0.006 0.000 2.085 80 E HA -0.265 4.133 4.350 0.080 0.000 0.194 80 E C 1.258 177.822 176.600 -0.060 0.000 0.994 80 E CA 1.563 57.939 56.400 -0.039 0.000 0.801 80 E CB -0.120 29.548 29.700 -0.054 0.000 0.743 80 E HN 0.535 nan 8.360 nan 0.000 0.453 81 D N 0.058 120.428 120.400 -0.050 0.000 2.144 81 D HA -0.148 4.539 4.640 0.080 0.000 0.199 81 D C 2.044 178.347 176.300 0.004 0.000 0.984 81 D CA 1.013 54.959 54.000 -0.090 0.000 0.834 81 D CB -0.472 40.300 40.800 -0.047 0.000 0.955 81 D HN 0.201 nan 8.370 nan 0.000 0.465 82 V N 1.086 121.064 119.914 0.107 0.000 2.358 82 V HA -0.204 3.963 4.120 0.080 0.000 0.246 82 V C 2.893 179.126 176.094 0.232 0.000 1.047 82 V CA 1.714 64.141 62.300 0.210 0.000 1.035 82 V CB -0.772 31.011 31.823 -0.066 0.000 0.658 82 V HN 0.217 nan 8.190 nan 0.000 0.452 83 R N 0.600 121.153 120.500 0.088 0.000 2.083 83 R HA -0.224 4.164 4.340 0.080 0.000 0.237 83 R C 2.118 178.348 176.300 -0.116 0.000 1.137 83 R CA 2.443 58.487 56.100 -0.093 0.000 0.951 83 R CB -0.506 29.655 30.300 -0.232 0.000 0.851 83 R HN 0.657 nan 8.270 nan 0.000 0.434 84 N N -0.959 117.676 118.700 -0.108 0.000 2.149 84 N HA -0.206 4.582 4.740 0.080 0.000 0.188 84 N C 1.537 177.017 175.510 -0.050 0.000 1.019 84 N CA 1.371 54.334 53.050 -0.145 0.000 0.857 84 N CB -0.177 38.169 38.487 -0.235 0.000 0.997 84 N HN 0.237 nan 8.380 nan 0.000 0.426 85 Y N -0.199 120.135 120.300 0.058 0.000 2.224 85 Y HA -0.102 4.495 4.550 0.079 0.000 0.289 85 Y C 1.626 177.577 175.900 0.085 0.000 1.146 85 Y CA 1.039 59.178 58.100 0.066 0.000 1.182 85 Y CB -0.364 38.151 38.460 0.092 0.000 0.983 85 Y HN 0.078 nan 8.280 nan 0.000 0.524 86 F N -1.710 118.323 119.950 0.140 0.000 2.512 86 F HA 0.167 4.742 4.527 0.080 0.000 0.296 86 F C 1.757 177.588 175.800 0.052 0.000 1.110 86 F CA 0.507 58.587 58.000 0.134 0.000 1.446 86 F CB 0.169 39.311 39.000 0.237 0.000 1.092 86 F HN -0.088 nan 8.300 nan 0.000 0.554 87 A N -0.620 122.258 122.820 0.096 0.000 2.793 87 A HA 0.354 4.722 4.320 0.080 0.000 0.301 87 A C 0.262 177.848 177.584 0.003 0.000 1.172 87 A CA -0.052 51.989 52.037 0.008 0.000 0.973 87 A CB -0.611 18.262 19.000 -0.211 0.000 1.164 87 A HN 0.040 nan 8.150 nan 0.000 0.542 88 T N 1.893 116.468 114.554 0.035 0.000 3.516 88 T HA 0.255 4.653 4.350 0.080 0.000 0.245 88 T C -0.150 174.583 174.700 0.055 0.000 1.077 88 T CA -0.606 61.509 62.100 0.024 0.000 1.222 88 T CB -0.658 68.207 68.868 -0.004 0.000 1.045 88 T HN 0.774 nan 8.240 nan 0.000 0.585 89 N N -0.297 118.456 118.700 0.089 0.000 2.902 89 N HA 0.369 5.156 4.740 0.080 0.000 0.268 89 N C 0.553 176.170 175.510 0.178 0.000 1.450 89 N CA -0.878 52.239 53.050 0.112 0.000 0.819 89 N CB 0.909 39.459 38.487 0.105 0.000 1.540 89 N HN -0.203 nan 8.380 nan 0.000 0.545 90 M N 0.912 120.636 119.600 0.207 0.000 2.088 90 M HA -0.076 4.452 4.480 0.080 0.000 0.256 90 M C 2.225 178.813 176.300 0.480 0.000 1.071 90 M CA 2.572 58.088 55.300 0.360 0.000 1.097 90 M CB -1.112 31.670 32.600 0.304 0.000 1.315 90 M HN 0.876 nan 8.290 nan 0.000 0.406 91 G N -1.457 107.540 108.800 0.329 0.000 2.498 91 G HA2 -0.119 3.889 3.960 0.080 0.000 0.219 91 G HA3 -0.119 3.889 3.960 0.080 0.000 0.219 91 G C 1.041 176.011 174.900 0.118 0.000 1.119 91 G CA 1.377 46.612 45.100 0.224 0.000 0.766 91 G HN 0.581 nan 8.290 nan 0.000 0.552 92 T N -2.408 112.250 114.554 0.174 0.000 3.296 92 T HA 0.559 4.957 4.350 0.080 0.000 0.285 92 T C 0.189 174.967 174.700 0.130 0.000 1.014 92 T CA -0.403 61.773 62.100 0.126 0.000 0.920 92 T CB 0.790 69.722 68.868 0.107 0.000 1.143 92 T HN -0.005 nan 8.240 nan 0.000 0.522 93 S N 1.240 117.075 115.700 0.225 0.000 2.570 93 S HA 0.683 5.200 4.470 0.080 0.000 0.286 93 S C -1.291 173.477 174.600 0.281 0.000 1.099 93 S CA -0.875 57.466 58.200 0.234 0.000 0.913 93 S CB 1.797 65.154 63.200 0.261 0.000 1.085 93 S HN 0.334 nan 8.310 nan 0.000 0.480 94 D N 1.302 121.832 120.400 0.216 0.000 2.350 94 D HA 0.500 5.188 4.640 0.080 0.000 0.238 94 D C -2.701 173.714 176.300 0.191 0.000 0.989 94 D CA -1.725 52.391 54.000 0.195 0.000 0.921 94 D CB 1.073 41.972 40.800 0.165 0.000 1.297 94 D HN 0.104 nan 8.370 nan 0.000 0.490 95 P HA 0.093 nan 4.420 nan 0.000 0.269 95 P C -1.519 175.841 177.300 0.100 0.000 1.215 95 P CA -0.693 62.493 63.100 0.142 0.000 0.780 95 P CB 0.281 32.048 31.700 0.112 0.000 0.898 96 P HA -0.068 nan 4.420 nan 0.000 0.227 96 P C 1.035 178.372 177.300 0.062 0.000 1.161 96 P CA 1.119 64.256 63.100 0.062 0.000 0.788 96 P CB -0.109 31.614 31.700 0.039 0.000 0.822 97 T N -0.064 114.535 114.554 0.074 0.000 2.635 97 T HA -0.228 4.170 4.350 0.080 0.000 0.267 97 T C 1.779 176.527 174.700 0.080 0.000 1.040 97 T CA 2.085 64.225 62.100 0.067 0.000 1.156 97 T CB -1.094 67.820 68.868 0.075 0.000 0.863 97 T HN 0.336 nan 8.240 nan 0.000 0.430 98 H N 1.204 120.304 119.070 0.050 0.000 2.319 98 H HA -0.124 4.481 4.556 0.082 0.000 0.297 98 H C 2.166 177.504 175.328 0.018 0.000 1.097 98 H CA 2.348 58.426 56.048 0.049 0.000 1.285 98 H CB -0.774 29.011 29.762 0.038 0.000 1.368 98 H HN 0.273 nan 8.280 nan 0.000 0.495 99 T N 1.314 115.784 114.554 -0.139 0.000 2.635 99 T HA -0.255 4.143 4.350 0.080 0.000 0.267 99 T C 2.002 176.612 174.700 -0.150 0.000 1.040 99 T CA 2.216 64.213 62.100 -0.172 0.000 1.156 99 T CB -0.278 68.574 68.868 -0.025 0.000 0.863 99 T HN 0.624 nan 8.240 nan 0.000 0.430 100 R N 1.382 121.836 120.500 -0.078 0.000 2.092 100 R HA 0.098 4.485 4.340 0.080 0.000 0.231 100 R C 2.448 178.711 176.300 -0.061 0.000 1.119 100 R CA 1.040 57.108 56.100 -0.053 0.000 0.970 100 R CB -0.919 29.368 30.300 -0.022 0.000 0.864 100 R HN 0.299 nan 8.270 nan 0.000 0.440 101 L N 0.707 121.888 121.223 -0.070 0.000 2.017 101 L HA -0.102 4.286 4.340 0.080 0.000 0.208 101 L C 3.088 179.918 176.870 -0.066 0.000 1.073 101 L CA 1.656 56.468 54.840 -0.046 0.000 0.745 101 L CB -0.526 41.527 42.059 -0.011 0.000 0.894 101 L HN 0.252 nan 8.230 nan 0.000 0.432 102 R N 0.667 121.064 120.500 -0.171 0.000 2.073 102 R HA -0.227 4.161 4.340 0.080 0.000 0.234 102 R C 2.404 178.667 176.300 -0.061 0.000 1.134 102 R CA 1.852 57.869 56.100 -0.138 0.000 0.952 102 R CB -0.097 30.015 30.300 -0.313 0.000 0.850 102 R HN 0.209 nan 8.270 nan 0.000 0.433 103 K N 0.439 120.793 120.400 -0.077 0.000 2.057 103 K HA -0.132 4.236 4.320 0.080 0.000 0.207 103 K C 2.148 178.742 176.600 -0.010 0.000 1.049 103 K CA 1.316 57.581 56.287 -0.036 0.000 0.931 103 K CB -0.090 32.387 32.500 -0.039 0.000 0.714 103 K HN 0.186 nan 8.250 nan 0.000 0.440 104 L N 0.476 121.693 121.223 -0.011 0.000 2.017 104 L HA -0.190 4.198 4.340 0.080 0.000 0.208 104 L C 2.362 179.247 176.870 0.025 0.000 1.073 104 L CA 0.979 55.821 54.840 0.004 0.000 0.745 104 L CB -0.356 41.703 42.059 -0.000 0.000 0.894 104 L HN 0.047 nan 8.230 nan 0.000 0.432 105 V N -1.166 118.770 119.914 0.036 0.000 2.515 105 V HA -0.232 3.936 4.120 0.080 0.000 0.250 105 V C 2.463 178.630 176.094 0.122 0.000 1.058 105 V CA 1.793 64.140 62.300 0.078 0.000 1.064 105 V CB -0.261 31.619 31.823 0.094 0.000 0.675 105 V HN 0.369 nan 8.190 nan 0.000 0.461 106 S N -0.573 115.177 115.700 0.084 0.000 2.447 106 S HA -0.208 4.310 4.470 0.080 0.000 0.233 106 S C 1.916 176.550 174.600 0.057 0.000 1.006 106 S CA 1.031 59.274 58.200 0.071 0.000 0.957 106 S CB -0.248 62.969 63.200 0.028 0.000 0.773 106 S HN 0.679 nan 8.310 nan 0.000 0.507 107 Q N 0.135 119.964 119.800 0.049 0.000 2.224 107 Q HA -0.046 4.342 4.340 0.080 0.000 0.203 107 Q C 1.599 177.631 176.000 0.055 0.000 0.970 107 Q CA 0.820 56.645 55.803 0.038 0.000 0.865 107 Q CB 0.072 28.826 28.738 0.026 0.000 0.922 107 Q HN 0.459 nan 8.270 nan 0.000 0.445 108 E N -0.698 119.554 120.200 0.087 0.000 2.364 108 E HA 0.019 4.417 4.350 0.080 0.000 0.203 108 E C -0.006 176.710 176.600 0.193 0.000 0.888 108 E CA -0.025 56.437 56.400 0.104 0.000 0.989 108 E CB 0.256 30.002 29.700 0.077 0.000 0.985 108 E HN 0.102 nan 8.360 nan 0.000 0.499 109 F N 4.317 124.277 119.950 0.016 0.000 2.626 109 F HA 0.145 4.719 4.527 0.079 0.000 0.353 109 F C 0.254 176.068 175.800 0.023 0.000 1.230 109 F CA -0.592 57.422 58.000 0.024 0.000 1.298 109 F CB -0.837 38.181 39.000 0.031 0.000 1.670 109 F HN -0.244 nan 8.300 nan 0.000 0.633 110 T N -1.105 113.491 114.554 0.070 0.000 2.923 110 T HA 0.379 4.777 4.350 0.080 0.000 0.281 110 T C 1.259 175.906 174.700 -0.088 0.000 0.995 110 T CA -0.611 61.461 62.100 -0.047 0.000 0.985 110 T CB 1.457 70.328 68.868 0.005 0.000 1.114 110 T HN -0.002 nan 8.240 nan 0.000 0.548 111 V N 0.921 120.781 119.914 -0.089 0.000 2.407 111 V HA -0.103 4.064 4.120 0.080 0.000 0.248 111 V C 3.012 179.093 176.094 -0.021 0.000 1.055 111 V CA 1.994 64.251 62.300 -0.071 0.000 1.049 111 V CB -0.982 30.806 31.823 -0.059 0.000 0.662 111 V HN 0.910 nan 8.190 nan 0.000 0.455 112 R N 0.357 120.854 120.500 -0.006 0.000 2.080 112 R HA -0.224 4.164 4.340 0.080 0.000 0.236 112 R C 2.530 178.849 176.300 0.032 0.000 1.137 112 R CA 2.236 58.344 56.100 0.013 0.000 0.943 112 R CB -0.381 29.928 30.300 0.015 0.000 0.846 112 R HN 0.402 nan 8.270 nan 0.000 0.431 113 R N 0.145 120.674 120.500 0.049 0.000 2.105 113 R HA -0.106 4.282 4.340 0.080 0.000 0.239 113 R C 2.136 178.493 176.300 0.095 0.000 1.135 113 R CA 1.665 57.814 56.100 0.082 0.000 0.967 113 R CB -0.123 30.253 30.300 0.127 0.000 0.861 113 R HN 0.183 nan 8.270 nan 0.000 0.442 114 V N 1.061 121.024 119.914 0.081 0.000 2.358 114 V HA -0.162 4.006 4.120 0.080 0.000 0.246 114 V C 2.218 178.349 176.094 0.062 0.000 1.047 114 V CA 1.632 63.983 62.300 0.086 0.000 1.035 114 V CB -0.343 31.496 31.823 0.028 0.000 0.658 114 V HN 0.315 nan 8.190 nan 0.000 0.452 115 E N 0.366 120.590 120.200 0.039 0.000 2.150 115 E HA -0.126 4.272 4.350 0.080 0.000 0.193 115 E C 2.341 178.966 176.600 0.042 0.000 0.985 115 E CA 1.326 57.747 56.400 0.036 0.000 0.814 115 E CB -0.442 29.272 29.700 0.024 0.000 0.752 115 E HN 0.554 nan 8.360 nan 0.000 0.466 116 A N 0.781 123.628 122.820 0.045 0.000 2.024 116 A HA -0.143 4.225 4.320 0.080 0.000 0.220 116 A C 2.132 179.745 177.584 0.050 0.000 1.164 116 A CA 1.209 53.272 52.037 0.044 0.000 0.643 116 A CB -0.375 18.652 19.000 0.045 0.000 0.806 116 A HN 0.163 nan 8.150 nan 0.000 0.451 117 M N -1.540 118.096 119.600 0.060 0.000 2.506 117 M HA -0.009 4.519 4.480 0.080 0.000 0.260 117 M C 2.105 178.441 176.300 0.061 0.000 1.104 117 M CA 0.801 56.140 55.300 0.064 0.000 1.112 117 M CB -0.557 32.092 32.600 0.082 0.000 1.401 117 M HN 0.565 nan 8.290 nan 0.000 0.473 118 R N 1.411 121.946 120.500 0.058 0.000 2.134 118 R HA -0.196 4.192 4.340 0.080 0.000 0.248 118 R C -0.938 175.395 176.300 0.054 0.000 1.143 118 R CA 2.124 58.258 56.100 0.057 0.000 0.957 118 R CB -1.298 29.032 30.300 0.050 0.000 0.867 118 R HN 0.174 nan 8.270 nan 0.000 0.441 119 P HA -0.141 nan 4.420 nan 0.000 0.216 119 P C 0.771 178.100 177.300 0.048 0.000 1.150 119 P CA 1.181 64.309 63.100 0.045 0.000 0.837 119 P CB -0.034 31.689 31.700 0.039 0.000 0.786 120 R N -0.468 120.062 120.500 0.050 0.000 2.066 120 R HA -0.034 4.354 4.340 0.080 0.000 0.232 120 R C 2.192 178.525 176.300 0.056 0.000 1.131 120 R CA 1.013 57.143 56.100 0.050 0.000 0.955 120 R CB -1.759 28.571 30.300 0.050 0.000 0.851 120 R HN 0.145 nan 8.270 nan 0.000 0.432 121 V N 1.808 121.758 119.914 0.060 0.000 2.332 121 V HA -0.231 3.937 4.120 0.080 0.000 0.248 121 V C 2.243 178.381 176.094 0.074 0.000 1.055 121 V CA 1.809 64.147 62.300 0.064 0.000 1.038 121 V CB -0.422 31.443 31.823 0.070 0.000 0.651 121 V HN 0.385 nan 8.190 nan 0.000 0.450 122 E N -0.302 119.942 120.200 0.073 0.000 2.047 122 E HA -0.288 4.110 4.350 0.080 0.000 0.191 122 E C 2.266 178.913 176.600 0.079 0.000 0.987 122 E CA 1.407 57.855 56.400 0.080 0.000 0.799 122 E CB -0.149 29.590 29.700 0.066 0.000 0.752 122 E HN 0.665 nan 8.360 nan 0.000 0.449 123 Q N 0.926 120.765 119.800 0.065 0.000 2.050 123 Q HA -0.171 4.217 4.340 0.080 0.000 0.202 123 Q C 2.226 178.269 176.000 0.071 0.000 0.980 123 Q CA 1.224 57.063 55.803 0.060 0.000 0.840 123 Q CB -0.048 28.719 28.738 0.048 0.000 0.898 123 Q HN 0.262 nan 8.270 nan 0.000 0.424 124 I N 0.180 120.792 120.570 0.071 0.000 2.163 124 I HA -0.297 3.921 4.170 0.080 0.000 0.243 124 I C 2.247 178.434 176.117 0.115 0.000 1.085 124 I CA 1.504 62.849 61.300 0.075 0.000 1.347 124 I CB -0.439 37.594 38.000 0.055 0.000 1.044 124 I HN 0.278 nan 8.210 nan 0.000 0.408 125 T N 0.713 115.350 114.554 0.138 0.000 2.720 125 T HA -0.186 4.212 4.350 0.080 0.000 0.268 125 T C 2.010 176.868 174.700 0.263 0.000 1.037 125 T CA 1.573 63.830 62.100 0.261 0.000 1.144 125 T CB -0.291 68.730 68.868 0.255 0.000 0.864 125 T HN 0.500 nan 8.240 nan 0.000 0.444 126 A N 1.497 124.406 122.820 0.149 0.000 1.898 126 A HA -0.097 4.270 4.320 0.080 0.000 0.216 126 A C 2.179 179.814 177.584 0.086 0.000 1.181 126 A CA 1.461 53.553 52.037 0.092 0.000 0.620 126 A CB -0.453 18.581 19.000 0.057 0.000 0.819 126 A HN 0.584 nan 8.150 nan 0.000 0.442 127 E N -0.051 120.204 120.200 0.091 0.000 2.106 127 E HA -0.127 4.271 4.350 0.080 0.000 0.192 127 E C 1.926 178.586 176.600 0.101 0.000 0.984 127 E CA 1.023 57.469 56.400 0.078 0.000 0.806 127 E CB -0.293 29.446 29.700 0.066 0.000 0.750 127 E HN 0.608 nan 8.360 nan 0.000 0.458 128 L N 0.691 122.007 121.223 0.155 0.000 2.056 128 L HA -0.179 4.209 4.340 0.080 0.000 0.207 128 L C 2.472 179.447 176.870 0.176 0.000 1.078 128 L CA 0.902 55.863 54.840 0.201 0.000 0.749 128 L CB -0.309 41.955 42.059 0.342 0.000 0.901 128 L HN 0.181 nan 8.230 nan 0.000 0.433 129 L N -0.664 120.647 121.223 0.147 0.000 2.093 129 L HA -0.206 4.181 4.340 0.080 0.000 0.208 129 L C 2.167 179.086 176.870 0.082 0.000 1.085 129 L CA 0.890 55.766 54.840 0.060 0.000 0.755 129 L CB -0.653 41.379 42.059 -0.045 0.000 0.904 129 L HN 0.278 nan 8.230 nan 0.000 0.435 130 D N 0.118 120.551 120.400 0.055 0.000 2.182 130 D HA -0.178 4.510 4.640 0.080 0.000 0.201 130 D C 2.015 178.349 176.300 0.057 0.000 0.986 130 D CA 1.075 55.100 54.000 0.041 0.000 0.847 130 D CB -0.006 40.813 40.800 0.032 0.000 0.942 130 D HN 0.313 nan 8.370 nan 0.000 0.467 131 E N 0.153 120.392 120.200 0.064 0.000 2.435 131 E HA -0.039 4.359 4.350 0.080 0.000 0.195 131 E C 2.137 178.766 176.600 0.048 0.000 1.029 131 E CA 0.115 56.547 56.400 0.053 0.000 0.865 131 E CB 0.350 30.081 29.700 0.052 0.000 0.833 131 E HN 0.336 nan 8.360 nan 0.000 0.510 132 V N -2.713 117.238 119.914 0.062 0.000 3.406 132 V HA 0.335 4.503 4.120 0.080 0.000 0.263 132 V C 1.047 177.148 176.094 0.012 0.000 1.172 132 V CA 0.624 62.936 62.300 0.020 0.000 1.140 132 V CB -0.502 31.304 31.823 -0.028 0.000 0.784 132 V HN 0.189 nan 8.190 nan 0.000 0.467 133 G N 0.752 109.593 108.800 0.068 0.000 2.582 133 G HA2 -0.154 3.854 3.960 0.080 0.000 0.222 133 G HA3 -0.154 3.854 3.960 0.080 0.000 0.222 133 G C -0.372 174.615 174.900 0.145 0.000 1.311 133 G CA 0.156 45.294 45.100 0.064 0.000 0.915 133 G HN 0.324 nan 8.290 nan 0.000 0.528 134 D N -0.143 120.320 120.400 0.105 0.000 2.479 134 D HA 0.373 5.060 4.640 0.080 0.000 0.216 134 D C 1.275 177.629 176.300 0.089 0.000 1.110 134 D CA 1.370 55.468 54.000 0.163 0.000 0.841 134 D CB 0.787 41.643 40.800 0.094 0.000 1.040 134 D HN 1.001 nan 8.370 nan 0.000 0.505 135 S N -1.435 114.266 115.700 0.002 0.000 2.672 135 S HA 0.709 5.227 4.470 0.080 0.000 0.271 135 S C 0.283 174.837 174.600 -0.076 0.000 1.171 135 S CA -0.362 57.813 58.200 -0.042 0.000 0.817 135 S CB 2.033 65.225 63.200 -0.013 0.000 1.150 135 S HN 0.388 nan 8.310 nan 0.000 0.478 136 G N -0.759 107.996 108.800 -0.076 0.000 2.796 136 G HA2 0.085 4.093 3.960 0.080 0.000 0.571 136 G HA3 0.085 4.093 3.960 0.080 0.000 0.571 136 G C -0.880 173.955 174.900 -0.109 0.000 1.370 136 G CA -0.481 44.574 45.100 -0.075 0.000 0.856 136 G HN 1.559 nan 8.290 nan 0.000 0.538 137 V N 0.405 120.266 119.914 -0.088 0.000 2.567 137 V HA 0.715 4.883 4.120 0.080 0.000 0.289 137 V C 0.974 177.007 176.094 -0.102 0.000 1.049 137 V CA 0.335 62.575 62.300 -0.099 0.000 0.969 137 V CB 1.028 32.812 31.823 -0.065 0.000 0.995 137 V HN 1.905 nan 8.190 nan 0.000 0.471 138 V N 0.783 120.619 119.914 -0.130 0.000 3.147 138 V HA 0.635 4.803 4.120 0.080 0.000 0.306 138 V C -1.014 174.997 176.094 -0.138 0.000 1.209 138 V CA -1.005 61.224 62.300 -0.118 0.000 1.023 138 V CB 2.202 33.944 31.823 -0.135 0.000 1.059 138 V HN 0.737 nan 8.190 nan 0.000 0.435 139 D N 1.926 122.254 120.400 -0.121 0.000 2.393 139 D HA 0.263 4.951 4.640 0.080 0.000 0.232 139 D C 0.685 176.921 176.300 -0.107 0.000 1.192 139 D CA -0.298 53.587 54.000 -0.190 0.000 0.882 139 D CB 1.243 41.946 40.800 -0.162 0.000 1.038 139 D HN 0.628 nan 8.370 nan 0.000 0.499 140 I N 4.277 124.785 120.570 -0.103 0.000 2.700 140 I HA -0.187 4.031 4.170 0.080 0.000 0.261 140 I C 1.475 177.649 176.117 0.094 0.000 1.219 140 I CA 0.932 62.232 61.300 -0.001 0.000 1.463 140 I CB 0.198 38.192 38.000 -0.011 0.000 1.092 140 I HN 0.384 nan 8.210 nan 0.000 0.452 141 V N 0.068 119.998 119.914 0.027 0.000 2.273 141 V HA -0.218 3.950 4.120 0.080 0.000 0.242 141 V C 2.193 178.342 176.094 0.091 0.000 1.035 141 V CA 1.995 64.339 62.300 0.074 0.000 1.013 141 V CB -0.815 31.027 31.823 0.032 0.000 0.652 141 V HN 0.411 nan 8.190 nan 0.000 0.452 142 D N -0.111 120.305 120.400 0.027 0.000 2.178 142 D HA -0.172 4.516 4.640 0.080 0.000 0.201 142 D C 2.134 178.466 176.300 0.054 0.000 0.980 142 D CA 1.046 55.050 54.000 0.006 0.000 0.842 142 D CB 0.043 40.831 40.800 -0.019 0.000 0.948 142 D HN 0.127 nan 8.370 nan 0.000 0.472 143 R N -1.419 119.128 120.500 0.079 0.000 2.312 143 R HA 0.197 4.585 4.340 0.080 0.000 0.205 143 R C 0.750 177.203 176.300 0.255 0.000 0.904 143 R CA 0.127 56.296 56.100 0.115 0.000 1.052 143 R CB 0.016 30.352 30.300 0.061 0.000 1.014 143 R HN 0.359 nan 8.270 nan 0.000 0.503 144 F N -1.402 118.576 119.950 0.047 0.000 1.772 144 F HA 0.205 4.780 4.527 0.080 0.000 0.237 144 F C 1.635 177.492 175.800 0.095 0.000 1.224 144 F CA 0.528 58.568 58.000 0.066 0.000 1.315 144 F CB -0.456 38.575 39.000 0.052 0.000 1.872 144 F HN -0.134 nan 8.300 nan 0.000 0.307 145 A N 0.270 123.143 122.820 0.088 0.000 1.948 145 A HA -0.263 4.105 4.320 0.080 0.000 0.220 145 A C 2.063 179.669 177.584 0.037 0.000 1.177 145 A CA 2.342 54.376 52.037 -0.005 0.000 0.636 145 A CB -1.355 17.721 19.000 0.127 0.000 0.815 145 A HN 0.738 nan 8.150 nan 0.000 0.449 146 H N -0.120 118.960 119.070 0.018 0.000 2.344 146 H HA 0.011 4.614 4.556 0.079 0.000 0.307 146 H C -0.680 174.656 175.328 0.013 0.000 1.057 146 H CA 1.535 57.617 56.048 0.057 0.000 1.373 146 H CB -0.460 29.337 29.762 0.059 0.000 1.421 146 H HN 0.342 nan 8.280 nan 0.000 0.532 147 P HA -0.150 nan 4.420 nan 0.000 0.217 147 P C 2.108 179.376 177.300 -0.053 0.000 1.150 147 P CA 0.829 63.946 63.100 0.029 0.000 0.832 147 P CB 0.093 31.833 31.700 0.068 0.000 0.787 148 L N 0.195 121.355 121.223 -0.105 0.000 1.976 148 L HA -0.074 4.314 4.340 0.080 0.000 0.209 148 L C -0.528 176.303 176.870 -0.064 0.000 1.071 148 L CA 2.680 57.445 54.840 -0.125 0.000 0.746 148 L CB -1.957 39.917 42.059 -0.308 0.000 0.890 148 L HN 0.006 nan 8.230 nan 0.000 0.432 149 P HA -0.184 nan 4.420 nan 0.000 0.217 149 P C 1.858 179.191 177.300 0.054 0.000 1.150 149 P CA 1.484 64.617 63.100 0.054 0.000 0.832 149 P CB 0.007 31.780 31.700 0.122 0.000 0.787 150 I N -0.656 119.856 120.570 -0.097 0.000 2.286 150 I HA -0.244 3.974 4.170 0.080 0.000 0.248 150 I C 2.217 178.277 176.117 -0.095 0.000 1.115 150 I CA 1.528 62.654 61.300 -0.289 0.000 1.392 150 I CB -0.006 37.644 38.000 -0.584 0.000 1.065 150 I HN -0.147 nan 8.210 nan 0.000 0.418 151 K N -0.079 120.290 120.400 -0.052 0.000 2.116 151 K HA -0.091 4.277 4.320 0.080 0.000 0.203 151 K C 1.913 178.530 176.600 0.028 0.000 1.052 151 K CA 1.086 57.371 56.287 -0.002 0.000 0.952 151 K CB 0.193 32.694 32.500 0.001 0.000 0.729 151 K HN 0.177 nan 8.250 nan 0.000 0.446 152 V N 1.393 121.326 119.914 0.033 0.000 2.307 152 V HA -0.237 3.931 4.120 0.080 0.000 0.245 152 V C 2.227 178.360 176.094 0.065 0.000 1.045 152 V CA 1.512 63.845 62.300 0.055 0.000 1.024 152 V CB -0.367 31.496 31.823 0.067 0.000 0.651 152 V HN 0.356 nan 8.190 nan 0.000 0.449 153 I N -0.296 120.321 120.570 0.078 0.000 2.286 153 I HA -0.213 4.005 4.170 0.080 0.000 0.248 153 I C 2.348 178.490 176.117 0.042 0.000 1.115 153 I CA 1.400 62.744 61.300 0.074 0.000 1.392 153 I CB -0.557 37.523 38.000 0.133 0.000 1.065 153 I HN 0.323 nan 8.210 nan 0.000 0.418 154 C N 0.365 119.700 119.300 0.059 0.000 2.425 154 C HA -0.131 4.377 4.460 0.080 0.000 0.277 154 C C 2.592 177.613 174.990 0.051 0.000 1.280 154 C CA 0.918 59.981 59.018 0.074 0.000 1.744 154 C CB -1.154 26.665 27.740 0.131 0.000 1.989 154 C HN 0.520 nan 8.230 nan 0.000 0.491 155 E N 0.123 120.351 120.200 0.048 0.000 2.107 155 E HA -0.179 4.219 4.350 0.080 0.000 0.191 155 E C 1.997 178.614 176.600 0.028 0.000 0.982 155 E CA 0.775 57.200 56.400 0.040 0.000 0.809 155 E CB -0.229 29.498 29.700 0.045 0.000 0.756 155 E HN 0.498 nan 8.360 nan 0.000 0.459 156 L N 0.689 121.928 121.223 0.026 0.000 2.046 156 L HA -0.129 4.259 4.340 0.080 0.000 0.208 156 L C 1.798 178.653 176.870 -0.025 0.000 1.077 156 L CA 1.593 56.439 54.840 0.010 0.000 0.747 156 L CB -0.021 42.041 42.059 0.005 0.000 0.896 156 L HN 0.073 nan 8.230 nan 0.000 0.432 157 L N -0.491 120.711 121.223 -0.034 0.000 2.629 157 L HA 0.319 4.707 4.340 0.080 0.000 0.230 157 L C 1.117 177.957 176.870 -0.049 0.000 1.151 157 L CA 0.323 55.129 54.840 -0.057 0.000 0.924 157 L CB -0.807 41.208 42.059 -0.073 0.000 1.137 157 L HN 0.470 nan 8.230 nan 0.000 0.457 158 G N 1.129 109.914 108.800 -0.025 0.000 2.272 158 G HA2 -0.233 3.775 3.960 0.080 0.000 0.280 158 G HA3 -0.233 3.775 3.960 0.080 0.000 0.280 158 G C -0.077 174.800 174.900 -0.038 0.000 1.067 158 G CA -0.028 45.055 45.100 -0.028 0.000 0.902 158 G HN 0.140 nan 8.290 nan 0.000 0.500 159 V N 1.722 121.640 119.914 0.007 0.000 2.304 159 V HA 0.240 4.408 4.120 0.080 0.000 0.269 159 V C 0.532 176.699 176.094 0.122 0.000 1.036 159 V CA -1.193 61.134 62.300 0.045 0.000 0.840 159 V CB 0.961 32.873 31.823 0.150 0.000 1.036 159 V HN 0.405 nan 8.190 nan 0.000 0.466 160 D N 3.658 124.134 120.400 0.126 0.000 2.443 160 D HA -0.034 4.654 4.640 0.080 0.000 0.234 160 D C 1.299 177.760 176.300 0.269 0.000 1.172 160 D CA 0.191 54.319 54.000 0.212 0.000 0.878 160 D CB 1.245 42.223 40.800 0.297 0.000 1.204 160 D HN 0.594 nan 8.370 nan 0.000 0.453 161 E N 0.834 121.133 120.200 0.166 0.000 2.097 161 E HA -0.248 4.150 4.350 0.080 0.000 0.196 161 E C 1.673 178.324 176.600 0.085 0.000 1.000 161 E CA 1.260 57.726 56.400 0.109 0.000 0.804 161 E CB -0.108 29.627 29.700 0.058 0.000 0.740 161 E HN 0.502 nan 8.360 nan 0.000 0.454 162 K N 0.048 120.468 120.400 0.032 0.000 2.574 162 K HA -0.115 4.253 4.320 0.080 0.000 0.193 162 K C 0.403 176.867 176.600 -0.227 0.000 1.035 162 K CA 1.023 57.225 56.287 -0.143 0.000 0.982 162 K CB -0.006 32.330 32.500 -0.274 0.000 0.795 162 K HN 0.215 nan 8.250 nan 0.000 0.491 163 Y N 0.741 121.123 120.300 0.136 0.000 2.681 163 Y HA 0.319 4.917 4.550 0.080 0.000 0.267 163 Y C 0.843 176.967 175.900 0.373 0.000 1.166 163 Y CA -0.705 57.562 58.100 0.278 0.000 1.209 163 Y CB 0.684 39.307 38.460 0.272 0.000 1.161 163 Y HN -0.017 nan 8.280 nan 0.000 0.534 164 R N -0.828 119.820 120.500 0.248 0.000 2.397 164 R HA 0.212 4.600 4.340 0.080 0.000 0.241 164 R C 1.809 177.919 176.300 -0.317 0.000 0.914 164 R CA 0.420 56.549 56.100 0.048 0.000 1.071 164 R CB 0.430 30.755 30.300 0.042 0.000 1.116 164 R HN 0.297 nan 8.270 nan 0.000 0.524 165 G N 0.325 108.991 108.800 -0.225 0.000 3.042 165 G HA2 -0.057 3.951 3.960 0.080 0.000 0.212 165 G HA3 -0.057 3.951 3.960 0.080 0.000 0.212 165 G C 0.972 175.612 174.900 -0.432 0.000 1.166 165 G CA 0.029 44.947 45.100 -0.305 0.000 0.767 165 G HN 0.083 nan 8.290 nan 0.000 0.546 166 E N 0.266 120.119 120.200 -0.579 0.000 2.354 166 E HA 0.060 4.457 4.350 0.080 0.000 0.203 166 E C 1.987 177.738 176.600 -1.413 0.000 0.841 166 E CA -0.043 55.813 56.400 -0.907 0.000 1.046 166 E CB -0.445 28.756 29.700 -0.832 0.000 1.040 166 E HN 0.478 nan 8.360 nan 0.000 0.504 167 F N 1.245 120.502 119.950 -1.155 0.000 2.250 167 F HA 0.045 4.619 4.527 0.079 0.000 0.301 167 F C 1.872 177.466 175.800 -0.344 0.000 1.077 167 F CA 1.274 58.820 58.000 -0.756 0.000 1.348 167 F CB -1.241 37.385 39.000 -0.624 0.000 1.040 167 F HN -0.032 nan 8.300 nan 0.000 0.509 168 G N 0.786 109.149 108.800 -0.728 0.000 2.440 168 G HA2 -0.325 3.683 3.960 0.080 0.000 0.218 168 G HA3 -0.325 3.683 3.960 0.080 0.000 0.218 168 G C 1.824 176.705 174.900 -0.032 0.000 1.154 168 G CA 0.933 45.904 45.100 -0.216 0.000 0.767 168 G HN 0.470 nan 8.290 nan 0.000 0.552 169 R N -0.867 119.465 120.500 -0.280 0.000 2.073 169 R HA -0.088 4.300 4.340 0.080 0.000 0.234 169 R C 2.389 178.712 176.300 0.038 0.000 1.134 169 R CA 1.612 57.606 56.100 -0.177 0.000 0.952 169 R CB -0.291 29.816 30.300 -0.321 0.000 0.850 169 R HN 0.483 nan 8.270 nan 0.000 0.433 170 W N 0.125 121.485 121.300 0.099 0.000 2.358 170 W HA -0.045 4.662 4.660 0.078 0.000 0.303 170 W C 2.491 179.121 176.519 0.185 0.000 1.208 170 W CA 0.797 58.218 57.345 0.126 0.000 1.274 170 W CB -1.466 28.068 29.460 0.124 0.000 1.138 170 W HN 0.187 nan 8.180 nan 0.000 0.515 171 S N -0.031 115.945 115.700 0.460 0.000 2.370 171 S HA -0.211 4.307 4.470 0.080 0.000 0.226 171 S C 2.266 177.040 174.600 0.290 0.000 1.033 171 S CA 2.030 60.476 58.200 0.410 0.000 1.011 171 S CB -0.645 62.875 63.200 0.533 0.000 0.852 171 S HN 0.160 nan 8.310 nan 0.000 0.457 172 S N 0.626 116.479 115.700 0.255 0.000 2.359 172 S HA -0.205 4.313 4.470 0.080 0.000 0.223 172 S C 1.880 176.572 174.600 0.153 0.000 1.039 172 S CA 2.076 60.382 58.200 0.177 0.000 1.042 172 S CB -0.708 62.571 63.200 0.131 0.000 0.915 172 S HN 0.677 nan 8.310 nan 0.000 0.439 173 E N 0.682 120.986 120.200 0.174 0.000 2.118 173 E HA -0.086 4.312 4.350 0.080 0.000 0.195 173 E C 1.835 178.532 176.600 0.162 0.000 0.992 173 E CA 1.291 57.783 56.400 0.153 0.000 0.804 173 E CB -0.305 29.500 29.700 0.175 0.000 0.741 173 E HN 0.511 nan 8.360 nan 0.000 0.458 174 I N 0.577 121.276 120.570 0.216 0.000 2.394 174 I HA -0.217 4.001 4.170 0.080 0.000 0.251 174 I C 2.118 178.330 176.117 0.159 0.000 1.136 174 I CA 0.990 62.433 61.300 0.237 0.000 1.425 174 I CB -0.932 37.273 38.000 0.343 0.000 1.079 174 I HN 0.259 nan 8.210 nan 0.000 0.425 175 L N 0.107 121.409 121.223 0.131 0.000 2.201 175 L HA -0.076 4.311 4.340 0.080 0.000 0.212 175 L C 0.828 177.729 176.870 0.052 0.000 1.105 175 L CA 0.527 55.416 54.840 0.081 0.000 0.775 175 L CB -0.411 41.691 42.059 0.071 0.000 0.913 175 L HN -0.051 nan 8.230 nan 0.000 0.440 176 V N 0.747 120.692 119.914 0.052 0.000 2.509 176 V HA 0.155 4.323 4.120 0.080 0.000 0.284 176 V C 0.325 176.431 176.094 0.021 0.000 1.047 176 V CA -0.057 62.256 62.300 0.023 0.000 0.952 176 V CB 1.604 33.433 31.823 0.011 0.000 0.988 176 V HN 0.179 nan 8.190 nan 0.000 0.469 177 M N 3.970 123.575 119.600 0.007 0.000 3.157 177 M HA 0.314 4.842 4.480 0.080 0.000 0.213 177 M C -0.602 175.668 176.300 -0.049 0.000 1.177 177 M CA -0.264 55.020 55.300 -0.027 0.000 1.109 177 M CB 0.397 32.973 32.600 -0.040 0.000 1.262 177 M HN 0.549 nan 8.290 nan 0.000 0.570 178 D N 2.003 122.383 120.400 -0.033 0.000 2.317 178 D HA 0.269 4.957 4.640 0.080 0.000 0.234 178 D C -1.892 174.384 176.300 -0.041 0.000 1.112 178 D CA -2.070 51.908 54.000 -0.037 0.000 0.840 178 D CB 1.887 42.672 40.800 -0.024 0.000 1.078 178 D HN 0.087 nan 8.370 nan 0.000 0.486 179 P HA -0.144 nan 4.420 nan 0.000 0.218 179 P C 0.933 178.215 177.300 -0.029 0.000 1.146 179 P CA 0.920 63.987 63.100 -0.055 0.000 0.813 179 P CB 0.404 32.064 31.700 -0.066 0.000 0.778 180 E N -0.445 119.742 120.200 -0.022 0.000 2.106 180 E HA -0.105 4.293 4.350 0.080 0.000 0.192 180 E C 1.238 177.835 176.600 -0.005 0.000 0.984 180 E CA 1.022 57.415 56.400 -0.012 0.000 0.806 180 E CB -0.268 29.425 29.700 -0.010 0.000 0.750 180 E HN 0.397 nan 8.360 nan 0.000 0.458 181 R N 0.183 120.681 120.500 -0.002 0.000 2.694 181 R HA 0.351 4.739 4.340 0.080 0.000 0.334 181 R C 1.502 177.813 176.300 0.019 0.000 1.143 181 R CA 0.206 56.312 56.100 0.010 0.000 1.073 181 R CB 0.477 30.787 30.300 0.016 0.000 1.366 181 R HN 0.009 nan 8.270 nan 0.000 0.577 182 A N 1.374 124.201 122.820 0.011 0.000 1.908 182 A HA -0.234 4.133 4.320 0.080 0.000 0.218 182 A C 2.029 179.635 177.584 0.036 0.000 1.181 182 A CA 1.487 53.538 52.037 0.024 0.000 0.627 182 A CB -0.154 18.851 19.000 0.008 0.000 0.818 182 A HN 0.445 nan 8.150 nan 0.000 0.445 183 E N -0.779 119.432 120.200 0.018 0.000 2.072 183 E HA -0.243 4.155 4.350 0.080 0.000 0.191 183 E C 2.132 178.734 176.600 0.004 0.000 0.985 183 E CA 1.346 57.751 56.400 0.008 0.000 0.801 183 E CB -0.059 29.642 29.700 0.002 0.000 0.750 183 E HN 0.668 nan 8.360 nan 0.000 0.452 184 Q N 0.124 119.933 119.800 0.016 0.000 2.119 184 Q HA -0.097 4.291 4.340 0.080 0.000 0.201 184 Q C 2.040 178.059 176.000 0.032 0.000 0.972 184 Q CA 1.249 57.065 55.803 0.022 0.000 0.847 184 Q CB -0.170 28.589 28.738 0.035 0.000 0.903 184 Q HN 0.132 nan 8.270 nan 0.000 0.433 185 R N -0.128 120.404 120.500 0.054 0.000 2.066 185 R HA -0.091 4.297 4.340 0.080 0.000 0.232 185 R C 2.175 178.495 176.300 0.034 0.000 1.131 185 R CA 1.508 57.667 56.100 0.098 0.000 0.955 185 R CB -0.616 29.772 30.300 0.146 0.000 0.851 185 R HN 0.392 nan 8.270 nan 0.000 0.432 186 G N -0.017 108.784 108.800 0.001 0.000 2.432 186 G HA2 -0.273 3.735 3.960 0.080 0.000 0.219 186 G HA3 -0.273 3.735 3.960 0.080 0.000 0.219 186 G C 1.213 175.960 174.900 -0.254 0.000 1.135 186 G CA 0.504 45.495 45.100 -0.182 0.000 0.767 186 G HN 0.408 nan 8.290 nan 0.000 0.550 187 Q N -0.065 119.651 119.800 -0.140 0.000 2.172 187 Q HA 0.187 4.575 4.340 0.080 0.000 0.200 187 Q C 2.941 178.816 176.000 -0.208 0.000 0.964 187 Q CA 0.910 56.622 55.803 -0.152 0.000 0.855 187 Q CB -0.134 28.551 28.738 -0.087 0.000 0.918 187 Q HN 0.469 nan 8.270 nan 0.000 0.444 188 A N 0.951 123.687 122.820 -0.139 0.000 1.930 188 A HA -0.084 4.283 4.320 0.080 0.000 0.217 188 A C 2.251 179.731 177.584 -0.173 0.000 1.175 188 A CA 1.436 53.399 52.037 -0.123 0.000 0.627 188 A CB -0.668 18.406 19.000 0.123 0.000 0.815 188 A HN 0.383 nan 8.150 nan 0.000 0.443 189 A N -0.115 122.566 122.820 -0.232 0.000 1.902 189 A HA -0.159 4.209 4.320 0.080 0.000 0.217 189 A C 2.215 179.698 177.584 -0.168 0.000 1.181 189 A CA 1.794 53.659 52.037 -0.287 0.000 0.623 189 A CB -0.447 17.777 19.000 -1.292 0.000 0.818 189 A HN 0.551 nan 8.150 nan 0.000 0.443 190 R N -0.372 119.962 120.500 -0.276 0.000 2.092 190 R HA -0.109 4.278 4.340 0.080 0.000 0.231 190 R C 1.906 178.033 176.300 -0.287 0.000 1.119 190 R CA 1.445 57.411 56.100 -0.222 0.000 0.970 190 R CB -0.158 30.021 30.300 -0.201 0.000 0.864 190 R HN 0.494 nan 8.270 nan 0.000 0.440 191 E N 0.049 119.959 120.200 -0.483 0.000 2.077 191 E HA -0.151 4.247 4.350 0.080 0.000 0.193 191 E C 2.047 178.284 176.600 -0.604 0.000 0.989 191 E CA 1.367 57.257 56.400 -0.849 0.000 0.800 191 E CB -0.151 28.398 29.700 -1.919 0.000 0.746 191 E HN 0.215 nan 8.360 nan 0.000 0.452 192 V N 1.227 120.966 119.914 -0.291 0.000 2.295 192 V HA -0.225 3.943 4.120 0.080 0.000 0.246 192 V C 2.607 178.706 176.094 0.008 0.000 1.049 192 V CA 1.334 63.669 62.300 0.059 0.000 1.024 192 V CB -0.543 31.408 31.823 0.213 0.000 0.648 192 V HN 0.059 nan 8.190 nan 0.000 0.447 193 V N 0.640 120.503 119.914 -0.084 0.000 2.287 193 V HA -0.328 3.840 4.120 0.080 0.000 0.248 193 V C 2.069 178.012 176.094 -0.252 0.000 1.053 193 V CA 2.639 64.791 62.300 -0.246 0.000 1.027 193 V CB -1.042 30.577 31.823 -0.339 0.000 0.646 193 V HN 0.651 nan 8.190 nan 0.000 0.447 194 N N -0.805 117.785 118.700 -0.184 0.000 2.223 194 N HA -0.174 4.614 4.740 0.080 0.000 0.185 194 N C 1.775 177.270 175.510 -0.025 0.000 1.016 194 N CA 1.264 54.237 53.050 -0.128 0.000 0.863 194 N CB -0.204 38.215 38.487 -0.114 0.000 0.983 194 N HN 0.539 nan 8.380 nan 0.000 0.429 195 F N 1.590 121.489 119.950 -0.085 0.000 2.163 195 F HA -0.044 4.532 4.527 0.080 0.000 0.297 195 F C 1.914 177.681 175.800 -0.054 0.000 1.094 195 F CA 0.934 58.956 58.000 0.035 0.000 1.290 195 F CB 0.059 39.199 39.000 0.233 0.000 1.017 195 F HN -0.065 nan 8.300 nan 0.000 0.483 196 I N 0.393 120.976 120.570 0.022 0.000 2.252 196 I HA -0.244 3.974 4.170 0.080 0.000 0.245 196 I C 2.416 178.415 176.117 -0.198 0.000 1.102 196 I CA 1.200 62.430 61.300 -0.117 0.000 1.385 196 I CB -1.360 36.581 38.000 -0.099 0.000 1.064 196 I HN 0.249 nan 8.210 nan 0.000 0.414 197 L N 0.358 121.463 121.223 -0.198 0.000 2.042 197 L HA -0.254 4.134 4.340 0.080 0.000 0.210 197 L C 2.245 179.011 176.870 -0.173 0.000 1.076 197 L CA 1.410 56.145 54.840 -0.175 0.000 0.749 197 L CB -0.621 41.330 42.059 -0.180 0.000 0.893 197 L HN 0.223 nan 8.230 nan 0.000 0.432 198 D N -0.170 120.105 120.400 -0.208 0.000 2.117 198 D HA -0.160 4.528 4.640 0.080 0.000 0.198 198 D C 2.060 178.171 176.300 -0.315 0.000 0.982 198 D CA 0.973 54.837 54.000 -0.227 0.000 0.828 198 D CB -0.174 40.495 40.800 -0.218 0.000 0.967 198 D HN 0.140 nan 8.370 nan 0.000 0.464 199 L N 0.841 121.801 121.223 -0.439 0.000 2.012 199 L HA -0.154 4.234 4.340 0.080 0.000 0.210 199 L C 2.175 178.880 176.870 -0.275 0.000 1.073 199 L CA 1.451 56.020 54.840 -0.450 0.000 0.748 199 L CB -0.601 41.157 42.059 -0.501 0.000 0.891 199 L HN -0.130 nan 8.230 nan 0.000 0.431 200 V N -0.144 119.643 119.914 -0.211 0.000 2.343 200 V HA -0.261 3.907 4.120 0.080 0.000 0.247 200 V C 2.674 178.694 176.094 -0.124 0.000 1.051 200 V CA 1.790 64.005 62.300 -0.142 0.000 1.036 200 V CB -0.680 31.078 31.823 -0.107 0.000 0.654 200 V HN 0.572 nan 8.190 nan 0.000 0.451 201 E N 0.719 120.840 120.200 -0.131 0.000 2.058 201 E HA -0.219 4.178 4.350 0.080 0.000 0.194 201 E C 2.345 178.881 176.600 -0.107 0.000 0.997 201 E CA 1.639 57.977 56.400 -0.103 0.000 0.801 201 E CB -0.267 29.374 29.700 -0.098 0.000 0.746 201 E HN 0.472 nan 8.360 nan 0.000 0.450 202 R N -0.451 119.959 120.500 -0.150 0.000 2.081 202 R HA -0.076 4.312 4.340 0.080 0.000 0.235 202 R C 2.445 178.676 176.300 -0.116 0.000 1.131 202 R CA 1.401 57.415 56.100 -0.144 0.000 0.960 202 R CB -0.252 29.913 30.300 -0.225 0.000 0.856 202 R HN 0.004 nan 8.270 nan 0.000 0.436 203 R N 1.112 121.537 120.500 -0.125 0.000 2.092 203 R HA -0.007 4.381 4.340 0.080 0.000 0.231 203 R C 2.025 178.285 176.300 -0.067 0.000 1.119 203 R CA 1.413 57.456 56.100 -0.094 0.000 0.970 203 R CB -0.185 30.055 30.300 -0.101 0.000 0.864 203 R HN 0.121 nan 8.270 nan 0.000 0.440 204 R N -1.410 119.051 120.500 -0.066 0.000 2.092 204 R HA -0.021 4.367 4.340 0.080 0.000 0.231 204 R C 1.772 178.047 176.300 -0.041 0.000 1.119 204 R CA 1.778 57.849 56.100 -0.048 0.000 0.970 204 R CB -0.164 30.109 30.300 -0.046 0.000 0.864 204 R HN 0.187 nan 8.270 nan 0.000 0.440 205 T N -0.164 114.363 114.554 -0.046 0.000 2.978 205 T HA -0.070 4.328 4.350 0.080 0.000 0.262 205 T C 0.535 175.216 174.700 -0.031 0.000 1.063 205 T CA 0.817 62.895 62.100 -0.036 0.000 1.140 205 T CB 0.159 69.004 68.868 -0.038 0.000 0.886 205 T HN 0.208 nan 8.240 nan 0.000 0.470 206 E N 1.869 122.046 120.200 -0.038 0.000 2.914 206 E HA 0.213 4.611 4.350 0.080 0.000 0.246 206 E C -2.741 173.840 176.600 -0.032 0.000 1.146 206 E CA -2.192 54.190 56.400 -0.030 0.000 0.803 206 E CB 1.214 30.897 29.700 -0.029 0.000 1.409 206 E HN 0.145 nan 8.360 nan 0.000 0.392 207 P HA 0.164 nan 4.420 nan 0.000 0.268 207 P C -0.037 177.252 177.300 -0.018 0.000 1.208 207 P CA 0.147 63.233 63.100 -0.024 0.000 0.777 207 P CB 1.597 33.285 31.700 -0.019 0.000 0.875 208 G N 0.514 109.304 108.800 -0.017 0.000 3.021 208 G HA2 0.297 4.305 3.960 0.080 0.000 0.290 208 G HA3 0.297 4.305 3.960 0.080 0.000 0.290 208 G C -0.613 174.284 174.900 -0.005 0.000 1.291 208 G CA -0.424 44.670 45.100 -0.010 0.000 0.834 208 G HN 0.366 nan 8.290 nan 0.000 0.564 209 D N 0.789 121.189 120.400 0.001 0.000 2.388 209 D HA 0.111 4.798 4.640 0.080 0.000 0.221 209 D C 0.116 176.421 176.300 0.010 0.000 1.133 209 D CA 0.001 54.005 54.000 0.007 0.000 0.831 209 D CB 0.418 41.226 40.800 0.012 0.000 0.962 209 D HN 0.530 nan 8.370 nan 0.000 0.502 210 D N 0.065 120.465 120.400 0.001 0.000 2.387 210 D HA -0.014 4.674 4.640 0.080 0.000 0.251 210 D C 1.440 177.736 176.300 -0.007 0.000 1.141 210 D CA -0.707 53.292 54.000 -0.001 0.000 0.987 210 D CB 2.171 42.964 40.800 -0.012 0.000 1.116 210 D HN -0.158 nan 8.370 nan 0.000 0.491 211 L N 0.689 121.904 121.223 -0.014 0.000 2.042 211 L HA -0.173 4.215 4.340 0.080 0.000 0.210 211 L C 2.219 179.064 176.870 -0.042 0.000 1.076 211 L CA 1.433 56.258 54.840 -0.026 0.000 0.749 211 L CB -1.056 40.959 42.059 -0.074 0.000 0.893 211 L HN 0.576 nan 8.230 nan 0.000 0.432 212 L N -1.025 120.163 121.223 -0.058 0.000 2.017 212 L HA -0.183 4.205 4.340 0.080 0.000 0.208 212 L C 2.516 179.359 176.870 -0.045 0.000 1.073 212 L CA 2.095 56.898 54.840 -0.061 0.000 0.745 212 L CB -0.943 41.071 42.059 -0.076 0.000 0.894 212 L HN 0.311 nan 8.230 nan 0.000 0.432 213 S N -0.223 115.454 115.700 -0.038 0.000 2.370 213 S HA -0.199 4.319 4.470 0.080 0.000 0.226 213 S C 2.080 176.669 174.600 -0.019 0.000 1.033 213 S CA 1.206 59.389 58.200 -0.030 0.000 1.011 213 S CB -0.648 62.538 63.200 -0.023 0.000 0.852 213 S HN 0.686 nan 8.310 nan 0.000 0.457 214 A N 1.335 124.148 122.820 -0.012 0.000 1.898 214 A HA 0.034 4.402 4.320 0.080 0.000 0.216 214 A C 2.079 179.662 177.584 -0.002 0.000 1.181 214 A CA 1.059 53.096 52.037 -0.001 0.000 0.620 214 A CB -0.675 18.332 19.000 0.012 0.000 0.819 214 A HN 0.462 nan 8.150 nan 0.000 0.442 215 L N -0.619 120.598 121.223 -0.010 0.000 2.201 215 L HA -0.115 4.273 4.340 0.080 0.000 0.212 215 L C 2.259 179.122 176.870 -0.012 0.000 1.105 215 L CA 0.833 55.667 54.840 -0.009 0.000 0.775 215 L CB -0.470 41.577 42.059 -0.020 0.000 0.913 215 L HN 0.362 nan 8.230 nan 0.000 0.440 216 I N -0.431 120.128 120.570 -0.019 0.000 2.614 216 I HA -0.237 3.981 4.170 0.080 0.000 0.258 216 I C 2.355 178.464 176.117 -0.013 0.000 1.189 216 I CA 1.211 62.499 61.300 -0.020 0.000 1.462 216 I CB -0.106 37.878 38.000 -0.027 0.000 1.092 216 I HN 0.234 nan 8.210 nan 0.000 0.442 217 R N -0.582 119.913 120.500 -0.009 0.000 2.307 217 R HA 0.179 4.567 4.340 0.080 0.000 0.200 217 R C 0.685 176.984 176.300 -0.002 0.000 0.893 217 R CA -0.142 55.955 56.100 -0.006 0.000 1.042 217 R CB 0.468 30.766 30.300 -0.004 0.000 1.059 217 R HN 0.047 nan 8.270 nan 0.000 0.530 218 V N 3.201 123.115 119.914 0.000 0.000 2.644 218 V HA -0.103 4.065 4.120 0.080 0.000 0.305 218 V C -0.118 175.977 176.094 0.001 0.000 1.053 218 V CA 0.853 63.155 62.300 0.004 0.000 1.186 218 V CB 0.598 32.426 31.823 0.009 0.000 0.895 218 V HN 0.370 nan 8.190 nan 0.000 0.490 219 Q N 4.886 124.687 119.800 0.002 0.000 2.648 219 Q HA 0.630 5.018 4.340 0.080 0.000 0.300 219 Q C -1.726 174.274 176.000 -0.000 0.000 0.954 219 Q CA -1.001 54.802 55.803 -0.000 0.000 0.757 219 Q CB 2.360 31.097 28.738 -0.001 0.000 1.482 219 Q HN 0.663 nan 8.270 nan 0.000 0.437 220 D N -0.344 120.055 120.400 -0.002 0.000 2.787 220 D HA 0.070 4.757 4.640 0.080 0.000 0.215 220 D C -0.473 175.825 176.300 -0.003 0.000 1.246 220 D CA -0.302 53.697 54.000 -0.002 0.000 0.798 220 D CB 1.987 42.785 40.800 -0.003 0.000 1.649 220 D HN 0.655 nan 8.370 nan 0.000 0.507 221 D N 1.685 122.083 120.400 -0.002 0.000 2.157 221 D HA -0.192 4.496 4.640 0.080 0.000 0.191 221 D C 0.849 177.147 176.300 -0.003 0.000 1.004 221 D CA 1.573 55.572 54.000 -0.002 0.000 0.854 221 D CB 0.390 41.189 40.800 -0.002 0.000 0.936 221 D HN 0.487 nan 8.370 nan 0.000 0.446 222 D N 0.214 120.612 120.400 -0.003 0.000 2.197 222 D HA -0.055 4.633 4.640 0.080 0.000 0.212 222 D C 1.573 177.870 176.300 -0.004 0.000 0.963 222 D CA 0.554 54.551 54.000 -0.003 0.000 0.864 222 D CB -0.311 40.486 40.800 -0.004 0.000 1.009 222 D HN 0.165 nan 8.370 nan 0.000 0.479 223 D N 0.379 120.775 120.400 -0.006 0.000 2.269 223 D HA 0.024 4.712 4.640 0.080 0.000 0.208 223 D C 1.613 177.910 176.300 -0.006 0.000 0.963 223 D CA 1.191 55.186 54.000 -0.008 0.000 0.864 223 D CB 0.517 41.310 40.800 -0.011 0.000 0.936 223 D HN 0.272 nan 8.370 nan 0.000 0.505 224 G N 1.818 110.615 108.800 -0.004 0.000 2.536 224 G HA2 -0.304 3.704 3.960 0.080 0.000 0.277 224 G HA3 -0.304 3.704 3.960 0.080 0.000 0.277 224 G C 0.112 175.010 174.900 -0.004 0.000 1.155 224 G CA 0.504 45.601 45.100 -0.004 0.000 0.960 224 G HN 0.548 nan 8.290 nan 0.000 0.544 225 R N -1.320 119.178 120.500 -0.004 0.000 2.747 225 R HA 0.674 5.062 4.340 0.080 0.000 0.272 225 R C -0.957 175.341 176.300 -0.003 0.000 1.032 225 R CA -1.173 54.925 56.100 -0.003 0.000 0.896 225 R CB 0.592 30.889 30.300 -0.004 0.000 1.253 225 R HN 0.648 nan 8.270 nan 0.000 0.461 226 L N 2.677 123.898 121.223 -0.003 0.000 2.361 226 L HA 0.222 4.610 4.340 0.080 0.000 0.278 226 L C 0.705 177.573 176.870 -0.004 0.000 1.113 226 L CA -0.485 54.354 54.840 -0.002 0.000 0.849 226 L CB 1.192 43.250 42.059 -0.002 0.000 1.155 226 L HN 0.826 nan 8.230 nan 0.000 0.452 227 S N 2.413 118.111 115.700 -0.003 0.000 2.596 227 S HA 0.238 4.756 4.470 0.080 0.000 0.260 227 S C 1.300 175.898 174.600 -0.003 0.000 1.336 227 S CA -0.140 58.057 58.200 -0.005 0.000 0.993 227 S CB 1.377 64.573 63.200 -0.007 0.000 0.923 227 S HN 0.677 nan 8.310 nan 0.000 0.567 228 A N 1.075 123.893 122.820 -0.003 0.000 1.883 228 A HA -0.134 4.234 4.320 0.080 0.000 0.217 228 A C 1.810 179.403 177.584 0.015 0.000 1.186 228 A CA 1.917 53.955 52.037 0.003 0.000 0.624 228 A CB -1.258 17.744 19.000 0.003 0.000 0.822 228 A HN 0.879 nan 8.150 nan 0.000 0.444 229 D N -0.405 120.001 120.400 0.010 0.000 2.117 229 D HA -0.117 4.571 4.640 0.080 0.000 0.197 229 D C 1.946 178.259 176.300 0.022 0.000 0.987 229 D CA 1.508 55.517 54.000 0.016 0.000 0.829 229 D CB -0.407 40.375 40.800 -0.030 0.000 0.961 229 D HN 0.676 nan 8.370 nan 0.000 0.460 230 E N 0.240 120.446 120.200 0.010 0.000 2.047 230 E HA -0.108 4.290 4.350 0.080 0.000 0.191 230 E C 2.071 178.680 176.600 0.014 0.000 0.987 230 E CA 0.163 56.572 56.400 0.014 0.000 0.799 230 E CB -0.036 29.670 29.700 0.010 0.000 0.752 230 E HN 0.118 nan 8.360 nan 0.000 0.449 231 L N 1.243 122.469 121.223 0.006 0.000 2.046 231 L HA -0.161 4.227 4.340 0.080 0.000 0.208 231 L C 1.992 178.857 176.870 -0.009 0.000 1.077 231 L CA 1.973 56.810 54.840 -0.005 0.000 0.747 231 L CB -1.045 41.007 42.059 -0.012 0.000 0.896 231 L HN 0.179 nan 8.230 nan 0.000 0.432 232 T N -0.796 113.763 114.554 0.008 0.000 2.708 232 T HA -0.162 4.236 4.350 0.080 0.000 0.266 232 T C 2.093 176.798 174.700 0.008 0.000 1.037 232 T CA 1.720 63.826 62.100 0.010 0.000 1.146 232 T CB -0.166 68.744 68.868 0.071 0.000 0.865 232 T HN 0.386 nan 8.240 nan 0.000 0.435 233 S N 0.318 116.042 115.700 0.041 0.000 2.383 233 S HA 0.024 4.542 4.470 0.080 0.000 0.227 233 S C 2.043 176.642 174.600 -0.002 0.000 1.026 233 S CA 0.611 58.829 58.200 0.029 0.000 0.981 233 S CB -0.436 62.799 63.200 0.058 0.000 0.818 233 S HN 0.418 nan 8.310 nan 0.000 0.472 234 I N 1.542 122.115 120.570 0.006 0.000 2.226 234 I HA -0.155 4.062 4.170 0.080 0.000 0.245 234 I C 2.738 178.835 176.117 -0.033 0.000 1.100 234 I CA 1.104 62.405 61.300 0.003 0.000 1.374 234 I CB -0.464 37.540 38.000 0.007 0.000 1.057 234 I HN 0.353 nan 8.210 nan 0.000 0.413 235 A N 0.670 123.460 122.820 -0.049 0.000 1.908 235 A HA -0.235 4.133 4.320 0.080 0.000 0.218 235 A C 2.365 179.898 177.584 -0.085 0.000 1.181 235 A CA 1.652 53.644 52.037 -0.074 0.000 0.627 235 A CB -0.909 18.045 19.000 -0.078 0.000 0.818 235 A HN 0.469 nan 8.150 nan 0.000 0.445 236 L N -0.304 120.858 121.223 -0.102 0.000 1.989 236 L HA -0.161 4.227 4.340 0.080 0.000 0.211 236 L C 2.424 179.213 176.870 -0.135 0.000 1.071 236 L CA 1.849 56.591 54.840 -0.162 0.000 0.749 236 L CB -0.260 41.627 42.059 -0.287 0.000 0.890 236 L HN 0.217 nan 8.230 nan 0.000 0.431 237 V N 0.176 120.038 119.914 -0.086 0.000 2.358 237 V HA -0.304 3.864 4.120 0.080 0.000 0.246 237 V C 2.475 178.573 176.094 0.006 0.000 1.047 237 V CA 1.839 64.133 62.300 -0.009 0.000 1.035 237 V CB -0.445 31.410 31.823 0.053 0.000 0.658 237 V HN 0.418 nan 8.190 nan 0.000 0.452 238 L N -0.737 120.471 121.223 -0.025 0.000 2.079 238 L HA -0.212 4.176 4.340 0.080 0.000 0.210 238 L C 2.474 179.331 176.870 -0.021 0.000 1.081 238 L CA 1.341 56.149 54.840 -0.053 0.000 0.752 238 L CB -0.518 41.456 42.059 -0.142 0.000 0.896 238 L HN 0.343 nan 8.230 nan 0.000 0.433 239 L N -0.069 121.137 121.223 -0.028 0.000 1.976 239 L HA -0.234 4.154 4.340 0.080 0.000 0.209 239 L C 2.489 179.462 176.870 0.171 0.000 1.071 239 L CA 1.905 56.742 54.840 -0.005 0.000 0.746 239 L CB -0.288 41.698 42.059 -0.122 0.000 0.890 239 L HN 0.274 nan 8.230 nan 0.000 0.432 240 L N -0.300 120.998 121.223 0.124 0.000 1.988 240 L HA -0.136 4.252 4.340 0.080 0.000 0.207 240 L C 2.822 179.667 176.870 -0.043 0.000 1.071 240 L CA 1.230 56.149 54.840 0.131 0.000 0.744 240 L CB -0.929 41.202 42.059 0.121 0.000 0.893 240 L HN 0.264 nan 8.230 nan 0.000 0.433 241 A N 0.445 123.275 122.820 0.017 0.000 2.070 241 A HA -0.105 4.263 4.320 0.080 0.000 0.220 241 A C 2.291 179.898 177.584 0.038 0.000 1.159 241 A CA 1.535 53.581 52.037 0.015 0.000 0.656 241 A CB -1.123 17.919 19.000 0.071 0.000 0.800 241 A HN 0.492 nan 8.150 nan 0.000 0.453 242 G N -1.244 107.607 108.800 0.086 0.000 2.509 242 G HA2 0.028 4.036 3.960 0.080 0.000 0.218 242 G HA3 0.028 4.036 3.960 0.080 0.000 0.218 242 G C 1.098 176.126 174.900 0.214 0.000 1.124 242 G CA 1.312 46.495 45.100 0.140 0.000 0.776 242 G HN 0.863 nan 8.290 nan 0.000 0.547 243 F N -1.602 118.383 119.950 0.057 0.000 2.658 243 F HA 0.446 5.023 4.527 0.082 0.000 0.293 243 F C 1.891 177.708 175.800 0.029 0.000 0.986 243 F CA 0.155 58.177 58.000 0.036 0.000 1.182 243 F CB 0.159 39.174 39.000 0.024 0.000 0.965 243 F HN -0.088 nan 8.300 nan 0.000 0.659 244 E N 1.646 121.235 120.200 -1.018 0.000 2.118 244 E HA -0.173 4.225 4.350 0.080 0.000 0.195 244 E C 2.214 178.691 176.600 -0.203 0.000 0.992 244 E CA 2.372 58.370 56.400 -0.670 0.000 0.804 244 E CB -0.803 28.527 29.700 -0.617 0.000 0.741 244 E HN 0.685 nan 8.360 nan 0.000 0.458 245 T N -0.923 113.563 114.554 -0.114 0.000 2.708 245 T HA -0.084 4.314 4.350 0.080 0.000 0.266 245 T C 2.237 176.960 174.700 0.039 0.000 1.037 245 T CA 1.615 63.711 62.100 -0.006 0.000 1.146 245 T CB -0.386 68.508 68.868 0.043 0.000 0.865 245 T HN -0.049 nan 8.240 nan 0.000 0.435 246 S N 1.096 116.831 115.700 0.059 0.000 2.402 246 S HA -0.010 4.508 4.470 0.080 0.000 0.229 246 S C 2.240 176.883 174.600 0.073 0.000 1.021 246 S CA 0.917 59.169 58.200 0.086 0.000 0.974 246 S CB -0.577 62.685 63.200 0.103 0.000 0.800 246 S HN 0.404 nan 8.310 nan 0.000 0.484 247 V N 1.726 121.676 119.914 0.059 0.000 2.343 247 V HA -0.160 4.008 4.120 0.080 0.000 0.247 247 V C 2.403 178.553 176.094 0.095 0.000 1.051 247 V CA 1.888 64.235 62.300 0.078 0.000 1.036 247 V CB -0.941 30.939 31.823 0.094 0.000 0.654 247 V HN 0.428 nan 8.190 nan 0.000 0.451 248 S N 0.184 115.934 115.700 0.082 0.000 2.356 248 S HA -0.126 4.392 4.470 0.080 0.000 0.223 248 S C 1.972 176.652 174.600 0.133 0.000 1.032 248 S CA 1.430 59.697 58.200 0.113 0.000 1.005 248 S CB -0.448 62.811 63.200 0.098 0.000 0.867 248 S HN 0.463 nan 8.310 nan 0.000 0.449 249 L N 2.115 123.406 121.223 0.112 0.000 1.989 249 L HA -0.102 4.286 4.340 0.080 0.000 0.211 249 L C 1.991 178.954 176.870 0.154 0.000 1.071 249 L CA 1.963 56.877 54.840 0.124 0.000 0.749 249 L CB -1.066 41.061 42.059 0.112 0.000 0.890 249 L HN 0.331 nan 8.230 nan 0.000 0.431 250 I N -0.023 120.633 120.570 0.145 0.000 2.226 250 I HA -0.192 4.026 4.170 0.080 0.000 0.245 250 I C 2.669 178.912 176.117 0.209 0.000 1.100 250 I CA 1.155 62.562 61.300 0.177 0.000 1.374 250 I CB -0.876 37.192 38.000 0.112 0.000 1.057 250 I HN 0.355 nan 8.210 nan 0.000 0.413 251 G N 1.209 110.111 108.800 0.170 0.000 2.414 251 G HA2 -0.151 3.857 3.960 0.080 0.000 0.215 251 G HA3 -0.151 3.857 3.960 0.080 0.000 0.215 251 G C 1.699 176.707 174.900 0.180 0.000 1.188 251 G CA 0.488 45.681 45.100 0.155 0.000 0.783 251 G HN 0.279 nan 8.290 nan 0.000 0.537 252 I N 1.308 122.001 120.570 0.204 0.000 2.226 252 I HA -0.079 4.139 4.170 0.080 0.000 0.245 252 I C 3.071 179.362 176.117 0.292 0.000 1.100 252 I CA 0.999 62.475 61.300 0.293 0.000 1.374 252 I CB -0.452 37.758 38.000 0.351 0.000 1.057 252 I HN 0.253 nan 8.210 nan 0.000 0.413 253 G N 0.115 109.055 108.800 0.232 0.000 2.422 253 G HA2 -0.213 3.795 3.960 0.080 0.000 0.218 253 G HA3 -0.213 3.795 3.960 0.080 0.000 0.218 253 G C 1.663 176.721 174.900 0.263 0.000 1.146 253 G CA 1.350 46.573 45.100 0.206 0.000 0.769 253 G HN 0.275 nan 8.290 nan 0.000 0.547 254 T N -0.323 114.438 114.554 0.345 0.000 2.777 254 T HA -0.131 4.266 4.350 0.080 0.000 0.266 254 T C 1.943 176.863 174.700 0.367 0.000 1.040 254 T CA 1.269 63.647 62.100 0.463 0.000 1.141 254 T CB -0.308 68.765 68.868 0.341 0.000 0.868 254 T HN 0.410 nan 8.240 nan 0.000 0.444 255 Y N 1.638 122.030 120.300 0.154 0.000 2.145 255 Y HA -0.054 4.544 4.550 0.080 0.000 0.286 255 Y C 1.982 177.952 175.900 0.117 0.000 1.145 255 Y CA 1.136 59.291 58.100 0.092 0.000 1.148 255 Y CB -0.474 37.989 38.460 0.004 0.000 0.981 255 Y HN 0.097 nan 8.280 nan 0.000 0.507 256 L N -0.311 120.975 121.223 0.105 0.000 1.994 256 L HA -0.260 4.128 4.340 0.080 0.000 0.208 256 L C 2.517 179.396 176.870 0.016 0.000 1.071 256 L CA 1.531 56.306 54.840 -0.109 0.000 0.745 256 L CB -0.721 41.016 42.059 -0.536 0.000 0.892 256 L HN 0.306 nan 8.230 nan 0.000 0.431 257 L N -0.968 120.304 121.223 0.082 0.000 2.079 257 L HA -0.252 4.136 4.340 0.080 0.000 0.210 257 L C 2.483 179.427 176.870 0.122 0.000 1.081 257 L CA 0.767 55.674 54.840 0.113 0.000 0.752 257 L CB -0.393 41.552 42.059 -0.191 0.000 0.896 257 L HN 0.240 nan 8.230 nan 0.000 0.433 258 L N -0.321 120.990 121.223 0.147 0.000 2.201 258 L HA -0.132 4.256 4.340 0.080 0.000 0.212 258 L C 2.436 179.277 176.870 -0.049 0.000 1.105 258 L CA 2.066 56.971 54.840 0.109 0.000 0.775 258 L CB -0.737 41.380 42.059 0.097 0.000 0.913 258 L HN 0.410 nan 8.230 nan 0.000 0.440 259 T N -4.757 109.683 114.554 -0.189 0.000 3.105 259 T HA 0.110 4.508 4.350 0.080 0.000 0.253 259 T C 0.489 174.950 174.700 -0.399 0.000 1.047 259 T CA -0.132 61.769 62.100 -0.332 0.000 0.944 259 T CB -0.380 68.124 68.868 -0.608 0.000 1.016 259 T HN 0.202 nan 8.240 nan 0.000 0.544 260 H N 1.362 120.416 119.070 -0.028 0.000 2.675 260 H HA 0.264 4.867 4.556 0.079 0.000 0.258 260 H C -2.212 173.129 175.328 0.022 0.000 1.271 260 H CA -1.763 54.305 56.048 0.033 0.000 1.462 260 H CB 1.923 31.782 29.762 0.161 0.000 1.467 260 H HN 0.093 nan 8.280 nan 0.000 0.501 261 P HA -0.239 nan 4.420 nan 0.000 0.218 261 P C 0.994 178.318 177.300 0.040 0.000 1.165 261 P CA 1.584 64.707 63.100 0.038 0.000 0.922 261 P CB 0.532 32.241 31.700 0.015 0.000 0.794 262 D N -1.713 118.711 120.400 0.039 0.000 2.123 262 D HA -0.172 4.516 4.640 0.080 0.000 0.196 262 D C 2.130 178.420 176.300 -0.016 0.000 0.992 262 D CA 1.079 55.084 54.000 0.008 0.000 0.833 262 D CB -0.566 40.234 40.800 -0.000 0.000 0.954 262 D HN 0.219 nan 8.370 nan 0.000 0.455 263 Q N -0.231 119.566 119.800 -0.005 0.000 2.123 263 Q HA -0.035 4.353 4.340 0.080 0.000 0.199 263 Q C 2.274 178.249 176.000 -0.042 0.000 0.966 263 Q CA 0.392 56.150 55.803 -0.074 0.000 0.845 263 Q CB -0.535 28.137 28.738 -0.109 0.000 0.907 263 Q HN 0.305 nan 8.270 nan 0.000 0.439 264 L N 0.921 122.155 121.223 0.018 0.000 2.005 264 L HA -0.063 4.325 4.340 0.080 0.000 0.207 264 L C 2.198 179.063 176.870 -0.008 0.000 1.072 264 L CA 2.153 56.990 54.840 -0.005 0.000 0.744 264 L CB -0.999 41.096 42.059 0.061 0.000 0.895 264 L HN 0.135 nan 8.230 nan 0.000 0.433 265 A N -0.567 122.259 122.820 0.010 0.000 1.917 265 A HA -0.239 4.129 4.320 0.080 0.000 0.219 265 A C 2.248 179.826 177.584 -0.010 0.000 1.182 265 A CA 2.127 54.169 52.037 0.009 0.000 0.633 265 A CB -1.145 17.860 19.000 0.009 0.000 0.819 265 A HN 0.533 nan 8.150 nan 0.000 0.448 266 L N 0.071 121.275 121.223 -0.031 0.000 1.994 266 L HA -0.116 4.272 4.340 0.080 0.000 0.208 266 L C 2.372 179.213 176.870 -0.048 0.000 1.071 266 L CA 2.210 57.022 54.840 -0.046 0.000 0.745 266 L CB -0.829 41.186 42.059 -0.074 0.000 0.892 266 L HN 0.148 nan 8.230 nan 0.000 0.431 267 V N 0.061 119.933 119.914 -0.071 0.000 2.332 267 V HA -0.296 3.872 4.120 0.080 0.000 0.248 267 V C 2.769 178.843 176.094 -0.034 0.000 1.055 267 V CA 2.154 64.406 62.300 -0.079 0.000 1.038 267 V CB -0.768 30.957 31.823 -0.164 0.000 0.651 267 V HN 0.464 nan 8.190 nan 0.000 0.450 268 R N -0.500 119.994 120.500 -0.009 0.000 2.120 268 R HA -0.091 4.297 4.340 0.080 0.000 0.234 268 R C 2.540 178.854 176.300 0.024 0.000 1.123 268 R CA 1.313 57.434 56.100 0.035 0.000 0.975 268 R CB -0.225 30.111 30.300 0.060 0.000 0.866 268 R HN 0.510 nan 8.270 nan 0.000 0.446 269 R N -0.308 120.197 120.500 0.008 0.000 2.080 269 R HA -0.010 4.378 4.340 0.080 0.000 0.222 269 R C 0.167 176.468 176.300 0.002 0.000 1.107 269 R CA 0.886 56.989 56.100 0.005 0.000 0.980 269 R CB 0.022 30.321 30.300 -0.002 0.000 0.879 269 R HN 0.031 nan 8.270 nan 0.000 0.439 270 D N -0.410 119.986 120.400 -0.007 0.000 2.425 270 D HA 0.184 4.872 4.640 0.080 0.000 0.240 270 D C -2.131 174.166 176.300 -0.005 0.000 1.080 270 D CA -2.517 51.479 54.000 -0.007 0.000 0.836 270 D CB 2.071 42.862 40.800 -0.015 0.000 1.125 270 D HN -0.254 nan 8.370 nan 0.000 0.525 271 P HA -0.066 nan 4.420 nan 0.000 0.214 271 P C 1.039 178.347 177.300 0.014 0.000 1.162 271 P CA 0.863 63.972 63.100 0.016 0.000 0.871 271 P CB 0.037 31.751 31.700 0.024 0.000 0.783 272 S N -0.767 114.940 115.700 0.011 0.000 2.626 272 S HA -0.011 4.507 4.470 0.080 0.000 0.245 272 S C 1.593 176.196 174.600 0.005 0.000 0.973 272 S CA 0.905 59.112 58.200 0.012 0.000 0.959 272 S CB -1.248 61.957 63.200 0.010 0.000 0.762 272 S HN 0.125 nan 8.310 nan 0.000 0.539 273 A N 0.319 123.136 122.820 -0.006 0.000 2.252 273 A HA 0.465 4.833 4.320 0.080 0.000 0.213 273 A C 1.714 179.287 177.584 -0.018 0.000 1.188 273 A CA -0.027 51.997 52.037 -0.022 0.000 0.863 273 A CB -0.331 18.643 19.000 -0.044 0.000 0.893 273 A HN 0.461 nan 8.150 nan 0.000 0.495 274 L N 0.837 122.060 121.223 0.001 0.000 2.017 274 L HA -0.014 4.374 4.340 0.080 0.000 0.208 274 L C -0.816 176.080 176.870 0.042 0.000 1.073 274 L CA 2.341 57.192 54.840 0.017 0.000 0.745 274 L CB -1.075 41.009 42.059 0.041 0.000 0.894 274 L HN 0.127 nan 8.230 nan 0.000 0.432 275 P HA -0.193 nan 4.420 nan 0.000 0.215 275 P C 1.208 178.553 177.300 0.074 0.000 1.163 275 P CA 1.887 65.029 63.100 0.070 0.000 0.894 275 P CB -0.093 31.643 31.700 0.060 0.000 0.791 276 N N -1.159 117.569 118.700 0.047 0.000 2.309 276 N HA -0.087 4.701 4.740 0.080 0.000 0.182 276 N C 1.551 177.075 175.510 0.024 0.000 1.018 276 N CA 1.040 54.116 53.050 0.043 0.000 0.876 276 N CB -0.663 37.833 38.487 0.014 0.000 0.972 276 N HN -0.050 nan 8.380 nan 0.000 0.434 277 A N -0.190 122.633 122.820 0.006 0.000 1.902 277 A HA -0.086 4.282 4.320 0.080 0.000 0.217 277 A C 2.316 179.953 177.584 0.087 0.000 1.181 277 A CA 1.419 53.458 52.037 0.003 0.000 0.623 277 A CB -0.877 18.118 19.000 -0.007 0.000 0.818 277 A HN 0.159 nan 8.150 nan 0.000 0.443 278 V N 0.352 120.325 119.914 0.099 0.000 2.287 278 V HA -0.248 3.920 4.120 0.080 0.000 0.248 278 V C 2.613 178.774 176.094 0.111 0.000 1.053 278 V CA 2.225 64.600 62.300 0.126 0.000 1.027 278 V CB -0.705 31.207 31.823 0.148 0.000 0.646 278 V HN 0.535 nan 8.190 nan 0.000 0.447 279 E N -0.087 120.184 120.200 0.118 0.000 2.051 279 E HA -0.256 4.141 4.350 0.080 0.000 0.192 279 E C 2.241 178.817 176.600 -0.040 0.000 0.991 279 E CA 1.581 58.043 56.400 0.102 0.000 0.799 279 E CB -0.235 29.582 29.700 0.194 0.000 0.748 279 E HN 0.675 nan 8.360 nan 0.000 0.449 280 E N 0.952 121.160 120.200 0.012 0.000 2.150 280 E HA -0.093 4.305 4.350 0.080 0.000 0.193 280 E C 2.033 178.719 176.600 0.144 0.000 0.985 280 E CA 0.610 57.017 56.400 0.011 0.000 0.814 280 E CB -0.293 29.370 29.700 -0.062 0.000 0.752 280 E HN 0.235 nan 8.360 nan 0.000 0.466 281 I N 0.042 120.734 120.570 0.202 0.000 2.226 281 I HA -0.260 3.958 4.170 0.080 0.000 0.245 281 I C 2.171 178.320 176.117 0.052 0.000 1.100 281 I CA 0.871 62.280 61.300 0.182 0.000 1.374 281 I CB -0.182 37.911 38.000 0.156 0.000 1.057 281 I HN 0.173 nan 8.210 nan 0.000 0.413 282 L N 0.099 121.282 121.223 -0.066 0.000 2.093 282 L HA -0.191 4.197 4.340 0.080 0.000 0.208 282 L C 2.765 179.451 176.870 -0.307 0.000 1.085 282 L CA 1.162 55.874 54.840 -0.213 0.000 0.755 282 L CB -0.579 41.258 42.059 -0.370 0.000 0.904 282 L HN 0.241 nan 8.230 nan 0.000 0.435 283 R N -0.512 119.748 120.500 -0.401 0.000 2.075 283 R HA -0.220 4.168 4.340 0.080 0.000 0.232 283 R C 2.423 178.590 176.300 -0.221 0.000 1.126 283 R CA 1.580 57.429 56.100 -0.418 0.000 0.963 283 R CB -0.471 29.547 30.300 -0.470 0.000 0.858 283 R HN 0.285 nan 8.270 nan 0.000 0.435 284 Y N 0.384 120.542 120.300 -0.236 0.000 2.145 284 Y HA -0.058 4.544 4.550 0.086 0.000 0.286 284 Y C 0.626 176.368 175.900 -0.263 0.000 1.145 284 Y CA 1.346 59.308 58.100 -0.229 0.000 1.148 284 Y CB 0.364 38.764 38.460 -0.101 0.000 0.981 284 Y HN 0.002 nan 8.280 nan 0.000 0.507 285 I N 0.981 121.508 120.570 -0.072 0.000 2.796 285 I HA 0.276 4.493 4.170 0.080 0.000 0.279 285 I C -0.467 175.693 176.117 0.071 0.000 1.289 285 I CA -0.721 60.575 61.300 -0.007 0.000 1.021 285 I CB 0.813 38.835 38.000 0.038 0.000 1.414 285 I HN 0.025 nan 8.210 nan 0.000 0.562 286 A N 5.689 128.544 122.820 0.058 0.000 2.545 286 A HA 0.243 4.611 4.320 0.080 0.000 0.253 286 A C -1.604 176.009 177.584 0.049 0.000 1.074 286 A CA -0.567 51.477 52.037 0.012 0.000 0.760 286 A CB -0.085 18.919 19.000 0.007 0.000 1.005 286 A HN 0.389 nan 8.150 nan 0.000 0.506 287 P HA -0.088 nan 4.420 nan 0.000 0.214 287 P C -1.817 175.495 177.300 0.019 0.000 1.163 287 P CA 1.346 64.470 63.100 0.041 0.000 0.889 287 P CB -0.815 30.899 31.700 0.023 0.000 0.790 288 P HA 0.084 nan 4.420 nan 0.000 0.244 288 P C 0.512 177.801 177.300 -0.018 0.000 1.769 288 P CA 0.300 63.392 63.100 -0.014 0.000 1.102 288 P CB -0.477 31.212 31.700 -0.018 0.000 1.937 289 E N 1.517 121.710 120.200 -0.013 0.000 2.097 289 E HA -0.148 4.250 4.350 0.080 0.000 0.196 289 E C 0.455 177.013 176.600 -0.069 0.000 1.000 289 E CA 1.271 57.663 56.400 -0.012 0.000 0.804 289 E CB 0.234 29.922 29.700 -0.020 0.000 0.740 289 E HN 0.389 nan 8.360 nan 0.000 0.454 290 T N -1.850 112.651 114.554 -0.089 0.000 2.906 290 T HA 0.503 4.901 4.350 0.080 0.000 0.295 290 T C -0.487 174.159 174.700 -0.090 0.000 1.061 290 T CA -0.623 61.407 62.100 -0.118 0.000 1.000 290 T CB 1.984 70.748 68.868 -0.174 0.000 1.103 290 T HN 0.053 nan 8.240 nan 0.000 0.486 291 T N -0.418 114.083 114.554 -0.088 0.000 2.886 291 T HA 0.639 5.037 4.350 0.080 0.000 0.292 291 T C -0.281 174.362 174.700 -0.095 0.000 1.012 291 T CA -0.722 61.335 62.100 -0.071 0.000 0.982 291 T CB 1.471 70.311 68.868 -0.047 0.000 1.018 291 T HN 0.688 nan 8.240 nan 0.000 0.451 292 T N 3.698 118.187 114.554 -0.107 0.000 2.909 292 T HA 0.694 5.092 4.350 0.080 0.000 0.286 292 T C -0.133 174.451 174.700 -0.193 0.000 1.002 292 T CA -0.931 61.052 62.100 -0.196 0.000 1.074 292 T CB 0.621 69.298 68.868 -0.318 0.000 0.984 292 T HN 0.472 nan 8.240 nan 0.000 0.495 293 R N 0.925 121.284 120.500 -0.234 0.000 2.774 293 R HA 0.515 4.903 4.340 0.080 0.000 0.272 293 R C -1.734 174.504 176.300 -0.103 0.000 1.000 293 R CA -0.832 55.204 56.100 -0.107 0.000 0.906 293 R CB 2.018 32.288 30.300 -0.049 0.000 1.227 293 R HN 0.667 nan 8.270 nan 0.000 0.468 294 F N 0.569 120.471 119.950 -0.079 0.000 2.507 294 F HA 0.568 5.144 4.527 0.081 0.000 0.328 294 F C -0.439 175.357 175.800 -0.006 0.000 1.136 294 F CA -0.635 57.353 58.000 -0.020 0.000 0.930 294 F CB 1.691 40.815 39.000 0.206 0.000 1.166 294 F HN 0.671 nan 8.300 nan 0.000 0.436 295 A N 4.770 127.240 122.820 -0.583 0.000 2.444 295 A HA 0.500 4.867 4.320 0.080 0.000 0.287 295 A C 0.870 178.135 177.584 -0.531 0.000 1.195 295 A CA 0.384 52.143 52.037 -0.464 0.000 0.858 295 A CB -0.120 18.597 19.000 -0.472 0.000 1.117 295 A HN 1.172 nan 8.150 nan 0.000 0.521 296 A N 2.835 125.548 122.820 -0.178 0.000 2.123 296 A HA 0.233 4.601 4.320 0.080 0.000 0.214 296 A C 0.760 178.233 177.584 -0.185 0.000 1.152 296 A CA 0.907 52.898 52.037 -0.078 0.000 0.728 296 A CB 0.030 19.160 19.000 0.216 0.000 0.814 296 A HN 0.807 nan 8.150 nan 0.000 0.464 297 E N -1.271 118.794 120.200 -0.226 0.000 2.446 297 E HA 0.317 4.715 4.350 0.080 0.000 0.276 297 E C -1.077 175.359 176.600 -0.275 0.000 0.969 297 E CA -0.870 55.392 56.400 -0.230 0.000 0.800 297 E CB 1.089 30.718 29.700 -0.118 0.000 1.341 297 E HN 0.359 nan 8.360 nan 0.000 0.460 298 E N 1.351 121.400 120.200 -0.251 0.000 2.414 298 E HA 0.199 4.597 4.350 0.080 0.000 0.263 298 E C -0.901 175.572 176.600 -0.212 0.000 1.000 298 E CA -0.362 55.890 56.400 -0.248 0.000 0.914 298 E CB 0.755 30.336 29.700 -0.198 0.000 0.948 298 E HN 0.311 nan 8.360 nan 0.000 0.444 299 V N 1.552 121.320 119.914 -0.243 0.000 2.623 299 V HA 0.436 4.604 4.120 0.080 0.000 0.304 299 V C -0.718 175.241 176.094 -0.224 0.000 1.054 299 V CA -0.966 61.212 62.300 -0.204 0.000 0.882 299 V CB 1.594 33.300 31.823 -0.194 0.000 1.002 299 V HN 0.820 nan 8.190 nan 0.000 0.424 300 E N 5.141 125.239 120.200 -0.169 0.000 2.146 300 E HA 0.551 4.949 4.350 0.080 0.000 0.282 300 E C -1.288 175.231 176.600 -0.134 0.000 0.989 300 E CA -0.752 55.551 56.400 -0.162 0.000 0.799 300 E CB 1.283 30.911 29.700 -0.119 0.000 1.088 300 E HN 0.733 nan 8.360 nan 0.000 0.397 301 I N 3.592 124.075 120.570 -0.145 0.000 2.436 301 I HA 0.265 4.483 4.170 0.080 0.000 0.289 301 I C 0.842 176.915 176.117 -0.073 0.000 1.010 301 I CA -0.417 60.820 61.300 -0.104 0.000 1.098 301 I CB 0.988 38.920 38.000 -0.114 0.000 1.266 301 I HN 0.885 nan 8.210 nan 0.000 0.434 302 G N 4.642 113.414 108.800 -0.047 0.000 2.356 302 G HA2 -0.113 3.895 3.960 0.080 0.000 0.296 302 G HA3 -0.113 3.895 3.960 0.080 0.000 0.296 302 G C 1.059 175.946 174.900 -0.021 0.000 1.022 302 G CA 0.924 46.010 45.100 -0.024 0.000 0.961 302 G HN 1.689 nan 8.290 nan 0.000 0.510 303 G N -3.316 105.463 108.800 -0.035 0.000 2.184 303 G HA2 -0.043 3.965 3.960 0.080 0.000 0.264 303 G HA3 -0.043 3.965 3.960 0.080 0.000 0.264 303 G C 0.359 175.236 174.900 -0.040 0.000 0.975 303 G CA 0.643 45.724 45.100 -0.031 0.000 0.642 303 G HN 1.687 nan 8.290 nan 0.000 0.536 304 V N 0.858 120.734 119.914 -0.064 0.000 2.417 304 V HA 0.752 4.920 4.120 0.080 0.000 0.291 304 V C 0.673 176.645 176.094 -0.204 0.000 1.024 304 V CA -0.351 61.894 62.300 -0.092 0.000 0.861 304 V CB 1.666 33.459 31.823 -0.050 0.000 0.985 304 V HN 1.062 nan 8.190 nan 0.000 0.436 305 A N 6.759 129.452 122.820 -0.212 0.000 2.437 305 A HA 0.511 4.879 4.320 0.080 0.000 0.303 305 A C -0.028 177.272 177.584 -0.474 0.000 1.324 305 A CA -0.329 51.548 52.037 -0.267 0.000 0.983 305 A CB -0.439 18.460 19.000 -0.169 0.000 1.142 305 A HN 0.621 nan 8.150 nan 0.000 0.541 306 I N 5.662 125.877 120.570 -0.592 0.000 2.421 306 I HA 0.158 4.376 4.170 0.080 0.000 0.291 306 I C -1.823 173.964 176.117 -0.550 0.000 1.089 306 I CA -2.309 58.464 61.300 -0.879 0.000 1.354 306 I CB 0.106 37.634 38.000 -0.787 0.000 1.413 306 I HN 0.426 nan 8.210 nan 0.000 0.513 307 P HA -0.042 nan 4.420 nan 0.000 0.268 307 P C -0.204 176.898 177.300 -0.329 0.000 1.208 307 P CA -0.275 62.664 63.100 -0.267 0.000 0.777 307 P CB 0.745 32.384 31.700 -0.102 0.000 0.875 308 Q N 1.453 121.027 119.800 -0.378 0.000 2.349 308 Q HA -0.074 4.314 4.340 0.080 0.000 0.287 308 Q C -0.455 175.178 176.000 -0.613 0.000 1.044 308 Q CA 0.189 55.622 55.803 -0.617 0.000 0.918 308 Q CB -0.165 28.091 28.738 -0.803 0.000 1.242 308 Q HN 0.405 nan 8.270 nan 0.000 0.405 309 Y N -0.319 119.656 120.300 -0.541 0.000 4.879 309 Y HA -0.257 4.339 4.550 0.077 0.000 0.247 309 Y C -0.067 175.431 175.900 -0.671 0.000 0.985 309 Y CA 0.675 58.344 58.100 -0.718 0.000 2.000 309 Y CB -2.306 36.050 38.460 -0.172 0.000 1.519 309 Y HN 0.414 nan 8.280 nan 0.000 0.613 310 S N 0.177 115.602 115.700 -0.458 0.000 2.580 310 S HA 0.475 4.992 4.470 0.080 0.000 0.274 310 S C 0.709 175.164 174.600 -0.241 0.000 1.329 310 S CA -0.360 57.725 58.200 -0.192 0.000 1.036 310 S CB 1.332 64.451 63.200 -0.135 0.000 0.919 310 S HN 0.211 nan 8.310 nan 0.000 0.515 311 T N 2.761 117.324 114.554 0.015 0.000 2.771 311 T HA 0.407 4.804 4.350 0.080 0.000 0.291 311 T C -0.395 174.321 174.700 0.027 0.000 0.954 311 T CA -0.356 61.755 62.100 0.017 0.000 1.045 311 T CB 0.490 69.395 68.868 0.062 0.000 0.917 311 T HN 0.314 nan 8.240 nan 0.000 0.484 312 V N 5.772 125.650 119.914 -0.060 0.000 2.448 312 V HA 0.425 4.593 4.120 0.080 0.000 0.295 312 V C -0.206 175.841 176.094 -0.078 0.000 1.025 312 V CA -0.821 61.461 62.300 -0.031 0.000 0.859 312 V CB 1.494 33.271 31.823 -0.077 0.000 0.988 312 V HN 0.732 nan 8.190 nan 0.000 0.431 313 L N 5.605 126.792 121.223 -0.060 0.000 2.277 313 L HA 0.482 4.870 4.340 0.080 0.000 0.284 313 L C -0.389 176.417 176.870 -0.106 0.000 1.028 313 L CA -0.655 54.118 54.840 -0.112 0.000 0.835 313 L CB 1.639 43.602 42.059 -0.160 0.000 1.215 313 L HN 0.362 nan 8.230 nan 0.000 0.425 314 V N 3.214 123.065 119.914 -0.105 0.000 2.427 314 V HA 0.184 4.352 4.120 0.080 0.000 0.268 314 V C 0.967 176.984 176.094 -0.129 0.000 1.046 314 V CA -0.300 61.939 62.300 -0.101 0.000 0.970 314 V CB 1.274 33.047 31.823 -0.083 0.000 1.001 314 V HN 0.848 nan 8.190 nan 0.000 0.476 315 A N 4.441 127.160 122.820 -0.168 0.000 3.037 315 A HA 0.229 4.597 4.320 0.080 0.000 0.272 315 A C 1.297 178.771 177.584 -0.183 0.000 1.723 315 A CA -0.370 51.517 52.037 -0.249 0.000 1.413 315 A CB -0.904 17.821 19.000 -0.458 0.000 1.112 315 A HN 0.910 nan 8.150 nan 0.000 0.606 316 N N 1.657 120.295 118.700 -0.102 0.000 2.069 316 N HA -0.223 4.565 4.740 0.080 0.000 0.196 316 N C 1.891 177.406 175.510 0.008 0.000 1.024 316 N CA 2.327 55.358 53.050 -0.032 0.000 0.869 316 N CB -0.272 38.206 38.487 -0.014 0.000 1.035 316 N HN 0.615 nan 8.380 nan 0.000 0.434 317 G N -0.150 108.654 108.800 0.006 0.000 2.418 317 G HA2 -0.160 3.848 3.960 0.080 0.000 0.217 317 G HA3 -0.160 3.848 3.960 0.080 0.000 0.217 317 G C 1.549 176.585 174.900 0.227 0.000 1.158 317 G CA 1.022 46.212 45.100 0.150 0.000 0.771 317 G HN 0.478 nan 8.290 nan 0.000 0.545 318 A N 0.991 123.765 122.820 -0.078 0.000 1.969 318 A HA 0.374 4.742 4.320 0.080 0.000 0.218 318 A C 2.765 180.379 177.584 0.051 0.000 1.169 318 A CA 1.933 53.906 52.037 -0.108 0.000 0.635 318 A CB -0.595 17.958 19.000 -0.745 0.000 0.810 318 A HN 0.715 nan 8.150 nan 0.000 0.445 319 A N 0.560 123.411 122.820 0.052 0.000 1.933 319 A HA -0.174 4.193 4.320 0.080 0.000 0.218 319 A C 1.739 179.543 177.584 0.367 0.000 1.175 319 A CA 1.657 53.814 52.037 0.201 0.000 0.628 319 A CB -0.571 18.511 19.000 0.136 0.000 0.814 319 A HN 0.520 nan 8.150 nan 0.000 0.444 320 N N -0.225 118.604 118.700 0.214 0.000 2.520 320 N HA -0.060 4.728 4.740 0.080 0.000 0.185 320 N C 1.002 176.448 175.510 -0.106 0.000 1.068 320 N CA 0.624 53.673 53.050 -0.001 0.000 0.911 320 N CB -0.111 38.272 38.487 -0.173 0.000 0.961 320 N HN 0.406 nan 8.380 nan 0.000 0.446 321 R N 0.249 120.760 120.500 0.019 0.000 2.509 321 R HA 0.105 4.493 4.340 0.080 0.000 0.300 321 R C -0.326 175.992 176.300 0.030 0.000 0.985 321 R CA -0.240 55.815 56.100 -0.074 0.000 1.092 321 R CB 0.074 30.275 30.300 -0.166 0.000 1.237 321 R HN 0.073 nan 8.270 nan 0.000 0.546 322 D N 3.432 123.931 120.400 0.166 0.000 2.342 322 D HA 0.034 4.722 4.640 0.080 0.000 0.260 322 D C -1.199 175.159 176.300 0.097 0.000 1.278 322 D CA -2.040 52.045 54.000 0.141 0.000 0.910 322 D CB 1.409 42.333 40.800 0.206 0.000 1.079 322 D HN -0.009 nan 8.370 nan 0.000 0.496 323 P HA -0.183 nan 4.420 nan 0.000 0.222 323 P C 0.725 178.018 177.300 -0.012 0.000 1.142 323 P CA 1.033 64.140 63.100 0.012 0.000 0.788 323 P CB 0.388 32.091 31.700 0.004 0.000 0.767 324 K N -0.696 119.696 120.400 -0.013 0.000 2.228 324 K HA -0.108 4.260 4.320 0.080 0.000 0.202 324 K C 2.351 178.863 176.600 -0.147 0.000 1.051 324 K CA 0.968 57.226 56.287 -0.048 0.000 0.960 324 K CB -0.061 32.434 32.500 -0.009 0.000 0.743 324 K HN 0.049 nan 8.250 nan 0.000 0.458 325 Q N -0.468 119.196 119.800 -0.228 0.000 2.304 325 Q HA 0.131 4.519 4.340 0.080 0.000 0.204 325 Q C -0.532 174.994 176.000 -0.790 0.000 0.936 325 Q CA 0.850 56.283 55.803 -0.618 0.000 0.878 325 Q CB 0.657 28.791 28.738 -1.007 0.000 0.983 325 Q HN 0.079 nan 8.270 nan 0.000 0.516 326 F N 1.429 121.287 119.950 -0.153 0.000 2.552 326 F HA 0.461 5.034 4.527 0.076 0.000 0.369 326 F C -2.168 173.582 175.800 -0.084 0.000 1.112 326 F CA -2.799 55.137 58.000 -0.107 0.000 1.129 326 F CB 1.434 40.382 39.000 -0.087 0.000 1.360 326 F HN -0.100 nan 8.300 nan 0.000 0.473 327 P HA -0.065 nan 4.420 nan 0.000 0.264 327 P C 0.096 177.416 177.300 0.032 0.000 1.183 327 P CA 0.646 63.756 63.100 0.016 0.000 0.763 327 P CB 0.436 32.132 31.700 -0.006 0.000 0.807 328 D N 3.346 123.757 120.400 0.018 0.000 2.737 328 D HA -0.140 4.548 4.640 0.080 0.000 0.238 328 D C -1.119 175.188 176.300 0.012 0.000 1.157 328 D CA 0.354 54.368 54.000 0.024 0.000 0.694 328 D CB -0.518 40.300 40.800 0.031 0.000 1.021 328 D HN 0.288 nan 8.370 nan 0.000 0.420 329 P HA -0.173 nan 4.420 nan 0.000 0.221 329 P C 0.987 178.197 177.300 -0.150 0.000 1.145 329 P CA 1.113 64.135 63.100 -0.130 0.000 0.795 329 P CB -0.000 31.562 31.700 -0.229 0.000 0.775 330 H N -1.164 117.960 119.070 0.090 0.000 2.539 330 H HA 0.158 4.759 4.556 0.075 0.000 0.267 330 H C 1.036 176.538 175.328 0.290 0.000 0.982 330 H CA 0.096 56.239 56.048 0.159 0.000 1.146 330 H CB 0.054 29.858 29.762 0.069 0.000 1.382 330 H HN 0.178 nan 8.280 nan 0.000 0.577 331 R N 1.103 121.739 120.500 0.227 0.000 2.202 331 R HA 0.057 4.445 4.340 0.080 0.000 0.334 331 R C -0.997 175.241 176.300 -0.103 0.000 1.036 331 R CA -0.635 55.513 56.100 0.080 0.000 0.878 331 R CB 0.028 30.345 30.300 0.029 0.000 1.067 331 R HN -0.114 nan 8.270 nan 0.000 0.457 332 F N 5.415 125.003 119.950 -0.603 0.000 2.439 332 F HA 0.176 4.751 4.527 0.079 0.000 0.356 332 F C -0.763 174.722 175.800 -0.525 0.000 1.161 332 F CA -0.780 56.648 58.000 -0.954 0.000 1.151 332 F CB 0.434 38.485 39.000 -1.583 0.000 1.222 332 F HN 0.493 nan 8.300 nan 0.000 0.558 333 D N 5.575 125.572 120.400 -0.671 0.000 2.454 333 D HA 0.161 4.849 4.640 0.080 0.000 0.247 333 D C 0.600 176.555 176.300 -0.575 0.000 1.129 333 D CA -0.370 53.296 54.000 -0.557 0.000 0.877 333 D CB 1.322 41.960 40.800 -0.269 0.000 1.082 333 D HN 0.326 nan 8.370 nan 0.000 0.537 334 V N 3.095 122.569 119.914 -0.732 0.000 3.140 334 V HA -0.163 4.005 4.120 0.080 0.000 0.269 334 V C 2.143 178.088 176.094 -0.250 0.000 1.149 334 V CA 2.375 64.380 62.300 -0.492 0.000 1.162 334 V CB -0.924 30.636 31.823 -0.438 0.000 0.756 334 V HN 0.789 nan 8.190 nan 0.000 0.523 335 T N -1.625 112.801 114.554 -0.215 0.000 3.023 335 T HA 0.111 4.509 4.350 0.080 0.000 0.253 335 T C 0.896 175.547 174.700 -0.081 0.000 1.038 335 T CA -0.416 61.611 62.100 -0.121 0.000 0.962 335 T CB -0.053 68.752 68.868 -0.104 0.000 1.018 335 T HN 0.617 nan 8.240 nan 0.000 0.521 336 R N 1.413 121.856 120.500 -0.095 0.000 2.694 336 R HA 0.220 4.608 4.340 0.080 0.000 0.268 336 R C -0.542 175.771 176.300 0.021 0.000 1.061 336 R CA -0.387 55.694 56.100 -0.033 0.000 1.133 336 R CB 0.023 30.306 30.300 -0.028 0.000 1.020 336 R HN -0.016 nan 8.270 nan 0.000 0.475 337 D N 2.184 122.615 120.400 0.052 0.000 2.344 337 D HA -0.014 4.674 4.640 0.080 0.000 0.253 337 D C 0.475 176.881 176.300 0.178 0.000 1.255 337 D CA -0.034 54.017 54.000 0.084 0.000 0.894 337 D CB 1.085 41.916 40.800 0.052 0.000 1.067 337 D HN 0.690 nan 8.370 nan 0.000 0.492 338 T N 0.957 115.639 114.554 0.212 0.000 3.107 338 T HA 0.117 4.514 4.350 0.080 0.000 0.249 338 T C 0.943 175.922 174.700 0.464 0.000 1.096 338 T CA -0.407 61.908 62.100 0.358 0.000 1.012 338 T CB -0.098 68.931 68.868 0.268 0.000 0.977 338 T HN 0.247 nan 8.240 nan 0.000 0.527 339 R N 1.021 121.691 120.500 0.283 0.000 2.523 339 R HA 0.330 4.718 4.340 0.080 0.000 0.281 339 R C 1.568 178.003 176.300 0.225 0.000 0.969 339 R CA 1.182 57.403 56.100 0.201 0.000 1.093 339 R CB -0.229 30.133 30.300 0.103 0.000 0.917 339 R HN 0.539 nan 8.270 nan 0.000 0.408 340 G N 1.093 110.013 108.800 0.200 0.000 2.213 340 G HA2 -0.281 3.727 3.960 0.080 0.000 0.236 340 G HA3 -0.281 3.727 3.960 0.080 0.000 0.236 340 G C 0.253 175.459 174.900 0.509 0.000 0.991 340 G CA 0.291 45.555 45.100 0.273 0.000 0.629 340 G HN 0.949 nan 8.290 nan 0.000 0.517 341 H N 0.421 119.840 119.070 0.583 0.000 2.836 341 H HA 0.401 5.004 4.556 0.078 0.000 0.368 341 H C 0.877 176.416 175.328 0.352 0.000 1.164 341 H CA 0.362 56.688 56.048 0.464 0.000 1.425 341 H CB 0.652 30.468 29.762 0.091 0.000 1.414 341 H HN 0.210 nan 8.280 nan 0.000 0.614 342 L N 1.874 123.344 121.223 0.411 0.000 2.872 342 L HA 0.095 4.482 4.340 0.080 0.000 0.245 342 L C 1.554 178.532 176.870 0.179 0.000 1.211 342 L CA -0.183 54.795 54.840 0.231 0.000 1.013 342 L CB 0.291 42.432 42.059 0.137 0.000 1.326 342 L HN 0.542 nan 8.230 nan 0.000 0.525 343 S N -0.045 115.847 115.700 0.321 0.000 2.474 343 S HA 0.036 4.554 4.470 0.080 0.000 0.235 343 S C 1.227 175.690 174.600 -0.230 0.000 0.997 343 S CA 1.122 59.313 58.200 -0.015 0.000 0.949 343 S CB -0.108 62.972 63.200 -0.199 0.000 0.766 343 S HN 0.424 nan 8.310 nan 0.000 0.517 344 F N 1.034 120.973 119.950 -0.019 0.000 2.654 344 F HA 0.381 4.958 4.527 0.082 0.000 0.303 344 F C 1.439 176.908 175.800 -0.552 0.000 1.099 344 F CA -0.023 57.766 58.000 -0.352 0.000 1.270 344 F CB 0.488 39.139 39.000 -0.583 0.000 1.024 344 F HN 0.295 nan 8.300 nan 0.000 0.548 345 G N 1.294 110.052 108.800 -0.071 0.000 2.615 345 G HA2 -0.071 3.936 3.960 0.080 0.000 0.218 345 G HA3 -0.071 3.936 3.960 0.080 0.000 0.218 345 G C -1.053 173.937 174.900 0.150 0.000 1.339 345 G CA -0.567 44.534 45.100 0.003 0.000 0.884 345 G HN 0.360 nan 8.290 nan 0.000 0.559 346 Q N -0.842 119.092 119.800 0.224 0.000 2.378 346 Q HA 0.658 5.046 4.340 0.080 0.000 0.262 346 Q C 0.235 176.370 176.000 0.225 0.000 0.978 346 Q CA 1.424 57.389 55.803 0.271 0.000 0.918 346 Q CB 1.177 29.995 28.738 0.133 0.000 1.415 346 Q HN 2.872 nan 8.270 nan 0.000 0.409 347 G N 2.370 111.299 108.800 0.214 0.000 2.482 347 G HA2 -0.229 3.778 3.960 0.080 0.000 0.214 347 G HA3 -0.229 3.778 3.960 0.080 0.000 0.214 347 G C 0.675 175.666 174.900 0.152 0.000 1.271 347 G CA 0.020 45.205 45.100 0.140 0.000 0.944 347 G HN 1.463 nan 8.290 nan 0.000 0.568 348 I N -2.448 118.167 120.570 0.076 0.000 2.567 348 I HA -0.001 4.217 4.170 0.080 0.000 0.257 348 I C 1.680 177.796 176.117 -0.002 0.000 1.184 348 I CA 2.065 63.375 61.300 0.016 0.000 1.451 348 I CB -0.314 37.617 38.000 -0.115 0.000 1.089 348 I HN 0.471 nan 8.210 nan 0.000 0.441 349 H N 0.558 119.704 119.070 0.126 0.000 2.517 349 H HA 0.205 4.810 4.556 0.082 0.000 0.282 349 H C 0.064 175.520 175.328 0.213 0.000 1.023 349 H CA -0.523 55.611 56.048 0.144 0.000 1.169 349 H CB -0.157 29.626 29.762 0.035 0.000 1.454 349 H HN 0.323 nan 8.280 nan 0.000 0.556 350 F N 2.074 122.131 119.950 0.179 0.000 2.623 350 F HA -0.109 4.466 4.527 0.080 0.000 0.386 350 F C 0.919 176.814 175.800 0.159 0.000 1.068 350 F CA -0.335 57.758 58.000 0.155 0.000 1.265 350 F CB 0.283 39.340 39.000 0.095 0.000 1.026 350 F HN 0.135 nan 8.300 nan 0.000 0.568 351 C N 8.657 127.806 119.300 -0.253 0.000 2.211 351 C HA -0.116 4.392 4.460 0.080 0.000 0.393 351 C C 1.645 176.706 174.990 0.119 0.000 1.531 351 C CA -0.011 58.983 59.018 -0.039 0.000 1.465 351 C CB -1.049 26.663 27.740 -0.047 0.000 2.534 351 C HN 0.985 nan 8.230 nan 0.000 0.592 352 M N 4.487 124.189 119.600 0.171 0.000 2.541 352 M HA 0.118 4.646 4.480 0.080 0.000 0.252 352 M C 1.895 178.211 176.300 0.028 0.000 1.125 352 M CA 1.166 56.553 55.300 0.144 0.000 1.091 352 M CB -0.026 32.725 32.600 0.253 0.000 1.420 352 M HN 0.926 nan 8.290 nan 0.000 0.486 353 G N -0.418 108.464 108.800 0.137 0.000 3.337 353 G HA2 0.039 4.047 3.960 0.080 0.000 0.246 353 G HA3 0.039 4.047 3.960 0.080 0.000 0.246 353 G C 1.258 176.168 174.900 0.017 0.000 1.131 353 G CA -0.323 44.862 45.100 0.142 0.000 0.773 353 G HN 0.319 nan 8.290 nan 0.000 0.544 354 R N 1.001 121.416 120.500 -0.142 0.000 2.113 354 R HA -0.125 4.263 4.340 0.080 0.000 0.244 354 R C -0.390 175.797 176.300 -0.189 0.000 1.142 354 R CA 2.012 57.870 56.100 -0.403 0.000 0.953 354 R CB -0.710 29.164 30.300 -0.711 0.000 0.860 354 R HN 0.268 nan 8.270 nan 0.000 0.438 355 P HA -0.161 nan 4.420 nan 0.000 0.215 355 P C 1.237 178.531 177.300 -0.010 0.000 1.153 355 P CA 0.936 63.983 63.100 -0.088 0.000 0.853 355 P CB -0.100 31.516 31.700 -0.140 0.000 0.788 356 L N -0.501 120.731 121.223 0.015 0.000 2.093 356 L HA -0.013 4.375 4.340 0.080 0.000 0.208 356 L C 2.163 179.115 176.870 0.137 0.000 1.085 356 L CA 1.885 56.791 54.840 0.109 0.000 0.755 356 L CB -1.577 40.613 42.059 0.219 0.000 0.904 356 L HN -0.135 nan 8.230 nan 0.000 0.435 357 A N -0.395 122.521 122.820 0.160 0.000 1.877 357 A HA -0.228 4.140 4.320 0.080 0.000 0.216 357 A C 2.336 180.041 177.584 0.201 0.000 1.186 357 A CA 1.979 54.144 52.037 0.212 0.000 0.620 357 A CB -0.508 18.693 19.000 0.335 0.000 0.822 357 A HN 0.497 nan 8.150 nan 0.000 0.443 358 K N -0.546 119.965 120.400 0.184 0.000 2.097 358 K HA -0.027 4.341 4.320 0.080 0.000 0.206 358 K C 1.989 178.666 176.600 0.129 0.000 1.049 358 K CA 1.218 57.606 56.287 0.169 0.000 0.933 358 K CB -0.344 32.237 32.500 0.134 0.000 0.717 358 K HN 0.534 nan 8.250 nan 0.000 0.442 359 L N 1.475 122.761 121.223 0.106 0.000 1.994 359 L HA -0.239 4.149 4.340 0.080 0.000 0.208 359 L C 2.095 179.028 176.870 0.105 0.000 1.071 359 L CA 1.677 56.574 54.840 0.094 0.000 0.745 359 L CB -0.127 41.980 42.059 0.081 0.000 0.892 359 L HN 0.223 nan 8.230 nan 0.000 0.431 360 E N -0.398 119.868 120.200 0.111 0.000 2.077 360 E HA -0.191 4.207 4.350 0.080 0.000 0.193 360 E C 1.999 178.667 176.600 0.113 0.000 0.989 360 E CA 1.062 57.522 56.400 0.101 0.000 0.800 360 E CB -0.382 29.376 29.700 0.095 0.000 0.746 360 E HN 0.719 nan 8.360 nan 0.000 0.452 361 G N 1.324 110.205 108.800 0.135 0.000 2.421 361 G HA2 -0.289 3.719 3.960 0.080 0.000 0.216 361 G HA3 -0.289 3.719 3.960 0.080 0.000 0.216 361 G C 1.319 176.315 174.900 0.160 0.000 1.171 361 G CA 0.777 45.969 45.100 0.152 0.000 0.775 361 G HN 0.211 nan 8.290 nan 0.000 0.543 362 E N -0.147 120.139 120.200 0.142 0.000 2.051 362 E HA -0.085 4.312 4.350 0.080 0.000 0.192 362 E C 2.766 179.451 176.600 0.142 0.000 0.991 362 E CA 1.072 57.551 56.400 0.132 0.000 0.799 362 E CB -0.180 29.586 29.700 0.109 0.000 0.748 362 E HN 0.276 nan 8.360 nan 0.000 0.449 363 V N 1.408 121.403 119.914 0.135 0.000 2.295 363 V HA -0.280 3.888 4.120 0.080 0.000 0.246 363 V C 2.295 178.509 176.094 0.200 0.000 1.049 363 V CA 1.875 64.260 62.300 0.142 0.000 1.024 363 V CB -0.755 31.139 31.823 0.118 0.000 0.648 363 V HN 0.330 nan 8.190 nan 0.000 0.447 364 A N -0.070 122.880 122.820 0.216 0.000 1.858 364 A HA -0.155 4.213 4.320 0.080 0.000 0.216 364 A C 2.199 180.055 177.584 0.452 0.000 1.190 364 A CA 1.892 54.135 52.037 0.343 0.000 0.617 364 A CB -0.622 18.479 19.000 0.169 0.000 0.827 364 A HN 0.488 nan 8.150 nan 0.000 0.443 365 L N -1.057 120.390 121.223 0.374 0.000 2.131 365 L HA -0.156 4.232 4.340 0.080 0.000 0.210 365 L C 2.789 179.912 176.870 0.421 0.000 1.092 365 L CA 1.571 56.685 54.840 0.458 0.000 0.759 365 L CB -0.498 41.761 42.059 0.333 0.000 0.903 365 L HN 0.480 nan 8.230 nan 0.000 0.435 366 R N 0.573 121.235 120.500 0.271 0.000 2.073 366 R HA -0.176 4.212 4.340 0.080 0.000 0.234 366 R C 2.364 178.778 176.300 0.189 0.000 1.134 366 R CA 1.550 57.771 56.100 0.203 0.000 0.952 366 R CB -0.244 30.140 30.300 0.141 0.000 0.850 366 R HN 0.311 nan 8.270 nan 0.000 0.433 367 A N 1.391 124.320 122.820 0.182 0.000 1.877 367 A HA -0.175 4.193 4.320 0.080 0.000 0.216 367 A C 2.080 179.681 177.584 0.028 0.000 1.186 367 A CA 1.369 53.471 52.037 0.107 0.000 0.620 367 A CB -0.736 18.357 19.000 0.156 0.000 0.822 367 A HN 0.405 nan 8.150 nan 0.000 0.443 368 L N -1.265 119.991 121.223 0.054 0.000 1.970 368 L HA -0.099 4.289 4.340 0.080 0.000 0.212 368 L C 2.101 178.912 176.870 -0.098 0.000 1.071 368 L CA 2.136 56.901 54.840 -0.126 0.000 0.751 368 L CB -0.842 41.103 42.059 -0.190 0.000 0.889 368 L HN 0.339 nan 8.230 nan 0.000 0.432 369 F N -0.318 119.678 119.950 0.076 0.000 2.604 369 F HA 0.097 4.672 4.527 0.079 0.000 0.298 369 F C 2.247 178.066 175.800 0.032 0.000 1.131 369 F CA 0.836 58.882 58.000 0.076 0.000 1.457 369 F CB -0.793 38.255 39.000 0.080 0.000 1.095 369 F HN 0.217 nan 8.300 nan 0.000 0.574 370 G N -0.537 108.338 108.800 0.125 0.000 2.459 370 G HA2 -0.141 3.867 3.960 0.080 0.000 0.213 370 G HA3 -0.141 3.867 3.960 0.080 0.000 0.213 370 G C 1.666 176.514 174.900 -0.087 0.000 1.155 370 G CA 0.093 45.215 45.100 0.038 0.000 0.811 370 G HN 0.168 nan 8.290 nan 0.000 0.534 371 R N -0.480 119.882 120.500 -0.229 0.000 2.115 371 R HA 0.127 4.515 4.340 0.080 0.000 0.226 371 R C -0.180 175.671 176.300 -0.749 0.000 1.100 371 R CA 0.542 56.316 56.100 -0.545 0.000 0.980 371 R CB -0.264 29.548 30.300 -0.813 0.000 0.875 371 R HN 0.238 nan 8.270 nan 0.000 0.445 372 F N 1.112 121.006 119.950 -0.094 0.000 2.453 372 F HA 0.388 4.962 4.527 0.080 0.000 0.358 372 F C -1.623 174.145 175.800 -0.054 0.000 1.129 372 F CA -2.756 55.185 58.000 -0.098 0.000 1.200 372 F CB 1.956 40.854 39.000 -0.170 0.000 1.431 372 F HN -0.026 nan 8.300 nan 0.000 0.503 373 P HA -0.119 nan 4.420 nan 0.000 0.222 373 P C 0.870 178.232 177.300 0.104 0.000 1.147 373 P CA 1.035 64.195 63.100 0.099 0.000 0.790 373 P CB 0.464 32.199 31.700 0.058 0.000 0.780 374 A N -0.804 122.075 122.820 0.098 0.000 2.574 374 A HA 0.272 4.640 4.320 0.080 0.000 0.283 374 A C 0.548 178.158 177.584 0.043 0.000 1.270 374 A CA -0.467 51.611 52.037 0.067 0.000 0.945 374 A CB -0.779 18.250 19.000 0.049 0.000 1.127 374 A HN 0.126 nan 8.150 nan 0.000 0.522 375 L N 1.975 123.225 121.223 0.044 0.000 2.514 375 L HA 0.375 4.763 4.340 0.080 0.000 0.280 375 L C 0.393 177.253 176.870 -0.017 0.000 1.223 375 L CA 1.118 55.930 54.840 -0.047 0.000 0.864 375 L CB 0.616 42.592 42.059 -0.138 0.000 1.118 375 L HN 0.431 nan 8.230 nan 0.000 0.494 376 S N 4.118 119.786 115.700 -0.052 0.000 2.570 376 S HA 0.503 5.021 4.470 0.080 0.000 0.270 376 S C -0.607 173.967 174.600 -0.043 0.000 1.149 376 S CA -1.131 57.056 58.200 -0.021 0.000 0.837 376 S CB 0.594 63.785 63.200 -0.014 0.000 1.124 376 S HN 0.676 nan 8.310 nan 0.000 0.465 377 L N 1.383 122.591 121.223 -0.025 0.000 2.506 377 L HA 0.305 4.693 4.340 0.080 0.000 0.281 377 L C 1.545 178.396 176.870 -0.031 0.000 1.228 377 L CA 0.531 55.357 54.840 -0.024 0.000 0.850 377 L CB 0.496 42.549 42.059 -0.011 0.000 1.110 377 L HN 1.155 nan 8.230 nan 0.000 0.496 378 G N 4.157 112.935 108.800 -0.036 0.000 3.088 378 G HA2 0.237 4.245 3.960 0.080 0.000 0.217 378 G HA3 0.237 4.245 3.960 0.080 0.000 0.217 378 G C 0.223 175.117 174.900 -0.010 0.000 1.159 378 G CA -0.022 45.057 45.100 -0.035 0.000 0.760 378 G HN 0.572 nan 8.290 nan 0.000 0.550 379 I N -4.409 116.164 120.570 0.004 0.000 3.279 379 I HA 0.508 4.726 4.170 0.080 0.000 0.315 379 I C -1.617 174.517 176.117 0.028 0.000 1.187 379 I CA -1.371 59.942 61.300 0.021 0.000 0.953 379 I CB 1.812 39.833 38.000 0.035 0.000 1.279 379 I HN -0.342 nan 8.210 nan 0.000 0.465 380 D N 2.003 122.424 120.400 0.034 0.000 2.389 380 D HA 0.266 4.954 4.640 0.080 0.000 0.247 380 D C 1.092 177.436 176.300 0.074 0.000 1.128 380 D CA 0.242 54.264 54.000 0.038 0.000 0.884 380 D CB 2.038 42.858 40.800 0.034 0.000 1.194 380 D HN 0.745 nan 8.370 nan 0.000 0.441 381 A N 3.101 125.965 122.820 0.074 0.000 1.927 381 A HA -0.248 4.119 4.320 0.080 0.000 0.220 381 A C 1.466 179.182 177.584 0.220 0.000 1.185 381 A CA 1.581 53.715 52.037 0.162 0.000 0.639 381 A CB -0.213 18.818 19.000 0.051 0.000 0.820 381 A HN 0.470 nan 8.150 nan 0.000 0.451 382 D N -0.086 120.397 120.400 0.138 0.000 2.371 382 D HA -0.022 4.665 4.640 0.080 0.000 0.221 382 D C 0.529 176.896 176.300 0.112 0.000 0.986 382 D CA 0.730 54.810 54.000 0.134 0.000 0.899 382 D CB -0.123 40.730 40.800 0.089 0.000 0.902 382 D HN 0.444 nan 8.370 nan 0.000 0.530 383 D N -0.260 120.194 120.400 0.091 0.000 2.369 383 D HA 0.035 4.723 4.640 0.080 0.000 0.211 383 D C 0.350 176.670 176.300 0.033 0.000 1.077 383 D CA -0.010 54.027 54.000 0.061 0.000 0.842 383 D CB 1.049 41.878 40.800 0.048 0.000 0.947 383 D HN 0.004 nan 8.370 nan 0.000 0.509 384 V N 1.416 121.335 119.914 0.009 0.000 2.843 384 V HA 0.005 4.173 4.120 0.080 0.000 0.305 384 V C 0.667 176.647 176.094 -0.190 0.000 1.065 384 V CA -0.189 62.020 62.300 -0.151 0.000 1.116 384 V CB 1.891 33.476 31.823 -0.397 0.000 0.968 384 V HN -0.164 nan 8.190 nan 0.000 0.487 385 V N 4.230 124.025 119.914 -0.199 0.000 2.350 385 V HA 0.276 4.444 4.120 0.080 0.000 0.276 385 V C -0.450 175.543 176.094 -0.169 0.000 1.028 385 V CA -0.582 61.659 62.300 -0.098 0.000 0.860 385 V CB 0.939 32.743 31.823 -0.032 0.000 0.990 385 V HN 0.856 nan 8.190 nan 0.000 0.453 386 W N 4.344 125.660 121.300 0.028 0.000 2.316 386 W HA 0.505 5.219 4.660 0.090 0.000 0.311 386 W C 0.837 177.333 176.519 -0.039 0.000 1.217 386 W CA -0.515 56.843 57.345 0.021 0.000 1.199 386 W CB 0.645 30.186 29.460 0.135 0.000 1.202 386 W HN 0.449 nan 8.180 nan 0.000 0.528 387 R N 3.413 124.039 120.500 0.209 0.000 2.538 387 R HA -0.001 4.387 4.340 0.080 0.000 0.282 387 R C 0.683 176.984 176.300 0.001 0.000 1.009 387 R CA -0.105 56.043 56.100 0.079 0.000 1.063 387 R CB 0.375 30.721 30.300 0.077 0.000 0.945 387 R HN 0.488 nan 8.270 nan 0.000 0.414 388 R N 3.124 123.564 120.500 -0.101 0.000 3.710 388 R HA 0.046 4.434 4.340 0.080 0.000 0.201 388 R C -1.158 174.985 176.300 -0.261 0.000 1.641 388 R CA 0.197 56.093 56.100 -0.340 0.000 1.390 388 R CB -0.011 30.020 30.300 -0.450 0.000 1.341 388 R HN 0.504 nan 8.270 nan 0.000 0.728 389 S N 2.608 118.260 115.700 -0.080 0.000 2.572 389 S HA 0.297 4.815 4.470 0.080 0.000 0.274 389 S C 0.335 174.927 174.600 -0.012 0.000 1.150 389 S CA -0.815 57.383 58.200 -0.003 0.000 0.944 389 S CB 1.325 64.523 63.200 -0.004 0.000 1.071 389 S HN 0.554 nan 8.310 nan 0.000 0.479 390 L N 4.170 125.392 121.223 -0.003 0.000 2.585 390 L HA 0.238 4.626 4.340 0.080 0.000 0.226 390 L C 1.693 178.516 176.870 -0.077 0.000 1.113 390 L CA 0.147 54.918 54.840 -0.115 0.000 0.876 390 L CB -0.070 41.839 42.059 -0.250 0.000 1.072 390 L HN 0.624 nan 8.230 nan 0.000 0.468 391 L N -0.061 121.146 121.223 -0.026 0.000 2.145 391 L HA 0.169 4.557 4.340 0.080 0.000 0.201 391 L C 0.175 177.038 176.870 -0.013 0.000 1.075 391 L CA 1.647 56.475 54.840 -0.019 0.000 0.773 391 L CB 0.399 42.455 42.059 -0.004 0.000 0.936 391 L HN 0.106 nan 8.230 nan 0.000 0.451 392 L N 0.351 121.572 121.223 -0.003 0.000 2.620 392 L HA 0.442 4.830 4.340 0.080 0.000 0.261 392 L C -0.550 176.336 176.870 0.026 0.000 0.978 392 L CA -0.394 54.452 54.840 0.010 0.000 0.897 392 L CB 0.924 42.990 42.059 0.012 0.000 1.207 392 L HN 0.075 nan 8.230 nan 0.000 0.425 393 R N 2.532 123.053 120.500 0.034 0.000 2.641 393 R HA 0.826 5.214 4.340 0.080 0.000 0.269 393 R C 0.063 176.469 176.300 0.178 0.000 1.074 393 R CA 0.711 56.857 56.100 0.076 0.000 1.133 393 R CB 1.071 31.408 30.300 0.061 0.000 1.029 393 R HN 0.839 nan 8.270 nan 0.000 0.488 394 G N 1.633 110.607 108.800 0.290 0.000 2.320 394 G HA2 0.329 4.337 3.960 0.080 0.000 0.296 394 G HA3 0.329 4.337 3.960 0.080 0.000 0.296 394 G C -1.613 173.421 174.900 0.224 0.000 1.306 394 G CA -0.838 44.432 45.100 0.283 0.000 0.836 394 G HN 0.482 nan 8.290 nan 0.000 0.517 395 I N 0.759 121.362 120.570 0.055 0.000 2.436 395 I HA 0.327 4.545 4.170 0.080 0.000 0.289 395 I C -0.398 175.710 176.117 -0.014 0.000 1.010 395 I CA -0.738 60.497 61.300 -0.108 0.000 1.098 395 I CB 2.285 40.093 38.000 -0.321 0.000 1.266 395 I HN 0.413 nan 8.210 nan 0.000 0.434 396 D N 3.152 123.555 120.400 0.004 0.000 2.349 396 D HA 0.042 4.730 4.640 0.080 0.000 0.214 396 D C 0.131 176.480 176.300 0.081 0.000 1.063 396 D CA 0.930 54.957 54.000 0.046 0.000 0.847 396 D CB 0.429 41.255 40.800 0.043 0.000 0.933 396 D HN 0.425 nan 8.370 nan 0.000 0.513 397 H N 0.140 119.172 119.070 -0.063 0.000 3.128 397 H HA 0.315 4.919 4.556 0.079 0.000 0.336 397 H C -1.958 173.327 175.328 -0.072 0.000 1.026 397 H CA -0.593 55.420 56.048 -0.058 0.000 1.376 397 H CB 1.142 30.868 29.762 -0.059 0.000 1.882 397 H HN -0.115 nan 8.280 nan 0.000 0.479 398 L N 8.340 129.293 121.223 -0.450 0.000 2.529 398 L HA 0.426 4.814 4.340 0.080 0.000 0.260 398 L C -2.865 173.813 176.870 -0.321 0.000 0.997 398 L CA -1.299 53.363 54.840 -0.298 0.000 0.885 398 L CB 1.621 43.605 42.059 -0.124 0.000 1.185 398 L HN 0.428 nan 8.230 nan 0.000 0.442 399 P HA 0.322 nan 4.420 nan 0.000 0.271 399 P C -1.236 175.986 177.300 -0.131 0.000 1.216 399 P CA -0.089 62.886 63.100 -0.209 0.000 0.771 399 P CB 1.138 32.773 31.700 -0.109 0.000 0.864 400 V N 1.082 120.909 119.914 -0.144 0.000 2.925 400 V HA 0.603 4.771 4.120 0.080 0.000 0.311 400 V C -0.602 175.391 176.094 -0.168 0.000 1.104 400 V CA -1.206 61.006 62.300 -0.146 0.000 0.954 400 V CB 2.601 34.313 31.823 -0.185 0.000 1.022 400 V HN 0.259 nan 8.190 nan 0.000 0.427 401 R N 3.053 123.463 120.500 -0.150 0.000 2.215 401 R HA 0.521 4.909 4.340 0.080 0.000 0.337 401 R C 0.858 177.032 176.300 -0.210 0.000 1.010 401 R CA -0.566 55.445 56.100 -0.148 0.000 0.871 401 R CB 1.399 31.645 30.300 -0.089 0.000 1.134 401 R HN 0.807 nan 8.270 nan 0.000 0.477 402 L N 1.689 122.725 121.223 -0.312 0.000 2.129 402 L HA -0.229 4.159 4.340 0.080 0.000 0.212 402 L C 1.122 177.874 176.870 -0.197 0.000 1.087 402 L CA 1.422 55.964 54.840 -0.496 0.000 0.757 402 L CB -0.227 41.448 42.059 -0.640 0.000 0.896 402 L HN 0.677 nan 8.230 nan 0.000 0.434 403 D N -1.187 119.156 120.400 -0.096 0.000 2.538 403 D HA 0.289 4.977 4.640 0.080 0.000 0.231 403 D C 0.772 177.064 176.300 -0.013 0.000 1.229 403 D CA 0.397 54.391 54.000 -0.011 0.000 0.828 403 D CB 0.176 40.979 40.800 0.005 0.000 1.035 403 D HN 0.220 nan 8.370 nan 0.000 0.495 404 G N 0.000 108.780 108.800 -0.034 0.000 5.446 404 G HA2 0.000 4.008 3.960 0.080 0.000 0.244 404 G HA3 0.000 4.008 3.960 0.080 0.000 0.244 404 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 404 G HN 0.000 nan 8.290 nan 0.000 0.925