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 2rcw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSKLPKPVQD LIKMIFDVES MKKAMVEYEI DLQKMPLGKL SKRQIQAAYS DATA SEQUENCE ILSEVQQAVS QGSSDSQILD LSNRFYTLIP HDFGMKKPPL LNNADSVQAK DATA SEQUENCE VEMLDNLLDI EVAYSLLRGG SDDSSKDPID VNYEKLKTDI KVVDRDSEEA DATA SEQUENCE EIIRKYVKNT HATTHNAYDL EVIDIFKIER EGECQRYKPF KQLHNRRLLW DATA SEQUENCE HGSRTTNFAG ILSQGLRIAP PEAPVTGYMF GKGIYFADMV SKSANYCHTS DATA SEQUENCE QGDPIGLILL GEVALGNMYE LKHASHISKL PKGKHSVKGL GKTTPDPSAN DATA SEQUENCE ISLDGVDVPL GTGISSGVND TSLLYNEYIV YDIAQVNLKY LLKLKFNFKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.597 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 2 S N 0.644 116.339 115.700 -0.009 0.000 2.561 2 S HA 0.081 4.550 4.470 -0.000 0.000 0.294 2 S C 0.159 174.745 174.600 -0.023 0.000 1.294 2 S CA 0.661 58.850 58.200 -0.019 0.000 1.055 2 S CB 0.329 63.515 63.200 -0.024 0.000 0.819 2 S HN 0.470 nan 8.310 nan 0.000 0.503 3 K N 2.423 122.802 120.400 -0.034 0.000 2.367 3 K HA 0.357 4.676 4.320 -0.000 0.000 0.195 3 K C -0.238 176.330 176.600 -0.052 0.000 1.060 3 K CA 0.037 56.305 56.287 -0.032 0.000 1.022 3 K CB -0.044 32.442 32.500 -0.023 0.000 0.894 3 K HN 0.438 nan 8.250 nan 0.000 0.540 4 L N 2.801 123.969 121.223 -0.093 0.000 2.483 4 L HA 0.101 4.441 4.340 -0.000 0.000 0.275 4 L C -2.010 174.820 176.870 -0.068 0.000 1.220 4 L CA -1.340 53.421 54.840 -0.132 0.000 0.833 4 L CB -0.517 41.397 42.059 -0.242 0.000 1.102 4 L HN 0.080 nan 8.230 nan 0.000 0.490 5 P HA 0.033 nan 4.420 nan 0.000 0.275 5 P C 0.140 177.451 177.300 0.017 0.000 1.227 5 P CA -0.501 62.602 63.100 0.004 0.000 0.781 5 P CB 0.825 32.548 31.700 0.038 0.000 0.906 6 K N 4.264 124.679 120.400 0.025 0.000 2.052 6 K HA -0.171 4.149 4.320 -0.000 0.000 0.215 6 K C -0.765 175.873 176.600 0.065 0.000 1.053 6 K CA 2.322 58.629 56.287 0.033 0.000 0.934 6 K CB -1.503 31.015 32.500 0.030 0.000 0.717 6 K HN 0.386 nan 8.250 nan 0.000 0.450 7 P HA -0.170 nan 4.420 nan 0.000 0.216 7 P C 1.577 179.037 177.300 0.267 0.000 1.153 7 P CA 1.381 64.599 63.100 0.196 0.000 0.858 7 P CB -0.073 31.750 31.700 0.204 0.000 0.789 8 V N 0.597 120.612 119.914 0.170 0.000 2.358 8 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 8 V C 2.919 178.969 176.094 -0.073 0.000 1.047 8 V CA 1.826 64.087 62.300 -0.065 0.000 1.035 8 V CB -1.411 30.337 31.823 -0.124 0.000 0.658 8 V HN 0.128 nan 8.190 nan 0.000 0.452 9 Q N -0.266 119.520 119.800 -0.024 0.000 2.135 9 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 9 Q C 2.009 178.023 176.000 0.024 0.000 0.981 9 Q CA 1.767 57.566 55.803 -0.008 0.000 0.856 9 Q CB -0.291 28.446 28.738 -0.002 0.000 0.902 9 Q HN 0.660 nan 8.270 nan 0.000 0.425 10 D N 0.725 121.151 120.400 0.043 0.000 2.144 10 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 10 D C 1.948 178.277 176.300 0.048 0.000 0.984 10 D CA 0.721 54.753 54.000 0.055 0.000 0.834 10 D CB -0.110 40.734 40.800 0.074 0.000 0.955 10 D HN 0.128 nan 8.370 nan 0.000 0.465 11 L N 1.258 122.498 121.223 0.028 0.000 2.046 11 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 11 L C 1.990 178.849 176.870 -0.019 0.000 1.077 11 L CA 1.292 56.117 54.840 -0.025 0.000 0.747 11 L CB -0.389 41.544 42.059 -0.210 0.000 0.896 11 L HN -0.057 nan 8.230 nan 0.000 0.432 12 I N -0.520 120.062 120.570 0.021 0.000 2.756 12 I HA -0.215 3.955 4.170 -0.000 0.000 0.262 12 I C 2.179 178.410 176.117 0.190 0.000 1.225 12 I CA 1.110 62.489 61.300 0.131 0.000 1.472 12 I CB -1.147 36.956 38.000 0.172 0.000 1.094 12 I HN 0.406 nan 8.210 nan 0.000 0.454 13 K N 0.584 121.051 120.400 0.111 0.000 2.211 13 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 13 K C 2.127 178.784 176.600 0.096 0.000 1.052 13 K CA 0.839 57.194 56.287 0.114 0.000 0.973 13 K CB 0.018 32.562 32.500 0.074 0.000 0.766 13 K HN 0.349 nan 8.250 nan 0.000 0.466 14 M N 0.386 120.016 119.600 0.049 0.000 2.287 14 M HA 0.077 4.557 4.480 -0.000 0.000 0.266 14 M C 1.993 178.290 176.300 -0.004 0.000 1.079 14 M CA 1.294 56.607 55.300 0.022 0.000 1.146 14 M CB -0.509 32.089 32.600 -0.003 0.000 1.374 14 M HN 0.045 nan 8.290 nan 0.000 0.435 15 I N -2.528 118.003 120.570 -0.064 0.000 2.830 15 I HA 0.024 4.194 4.170 -0.000 0.000 0.263 15 I C 0.437 176.392 176.117 -0.270 0.000 1.230 15 I CA 1.038 62.225 61.300 -0.188 0.000 1.480 15 I CB -0.418 37.394 38.000 -0.314 0.000 1.095 15 I HN 0.149 nan 8.210 nan 0.000 0.455 16 F N 1.574 121.555 119.950 0.052 0.000 2.735 16 F HA 0.359 4.885 4.527 -0.001 0.000 0.304 16 F C 0.476 176.308 175.800 0.052 0.000 1.119 16 F CA -1.131 56.901 58.000 0.053 0.000 1.280 16 F CB -0.183 38.841 39.000 0.040 0.000 0.994 16 F HN 0.035 nan 8.300 nan 0.000 0.520 17 D N 0.756 121.263 120.400 0.179 0.000 2.317 17 D HA 0.099 4.739 4.640 -0.000 0.000 0.252 17 D C 1.253 177.626 176.300 0.121 0.000 1.174 17 D CA 0.244 54.319 54.000 0.126 0.000 0.866 17 D CB 1.950 42.795 40.800 0.075 0.000 1.127 17 D HN 0.025 nan 8.370 nan 0.000 0.467 18 V N 4.562 124.549 119.914 0.121 0.000 2.453 18 V HA -0.154 3.965 4.120 -0.000 0.000 0.247 18 V C 2.355 178.485 176.094 0.060 0.000 1.048 18 V CA 1.092 63.461 62.300 0.116 0.000 1.049 18 V CB -0.330 31.570 31.823 0.128 0.000 0.672 18 V HN 0.579 nan 8.190 nan 0.000 0.457 19 E N 0.532 120.758 120.200 0.044 0.000 2.118 19 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 19 E C 2.486 179.090 176.600 0.007 0.000 0.992 19 E CA 1.657 58.068 56.400 0.017 0.000 0.804 19 E CB -0.323 29.384 29.700 0.013 0.000 0.741 19 E HN 0.586 nan 8.360 nan 0.000 0.458 20 S N 0.584 116.295 115.700 0.018 0.000 2.382 20 S HA -0.111 4.358 4.470 -0.000 0.000 0.228 20 S C 2.023 176.626 174.600 0.004 0.000 1.027 20 S CA 1.085 59.289 58.200 0.007 0.000 0.991 20 S CB -0.132 63.078 63.200 0.017 0.000 0.823 20 S HN 0.253 nan 8.310 nan 0.000 0.469 21 M N 1.121 120.735 119.600 0.023 0.000 2.077 21 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 21 M C 2.181 178.473 176.300 -0.014 0.000 1.070 21 M CA 1.412 56.723 55.300 0.018 0.000 1.125 21 M CB -0.464 32.160 32.600 0.041 0.000 1.339 21 M HN 0.153 nan 8.290 nan 0.000 0.409 22 K N 0.163 120.549 120.400 -0.024 0.000 2.032 22 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 22 K C 2.175 178.744 176.600 -0.052 0.000 1.048 22 K CA 1.024 57.284 56.287 -0.045 0.000 0.927 22 K CB -0.326 32.149 32.500 -0.041 0.000 0.712 22 K HN 0.087 nan 8.250 nan 0.000 0.441 23 K N 1.322 121.693 120.400 -0.049 0.000 2.103 23 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 23 K C 1.990 178.526 176.600 -0.106 0.000 1.048 23 K CA 1.617 57.862 56.287 -0.070 0.000 0.930 23 K CB -0.235 32.230 32.500 -0.058 0.000 0.716 23 K HN 0.168 nan 8.250 nan 0.000 0.444 24 A N 0.830 123.596 122.820 -0.090 0.000 1.902 24 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 24 A C 2.275 179.762 177.584 -0.161 0.000 1.181 24 A CA 1.706 53.665 52.037 -0.129 0.000 0.623 24 A CB -0.351 18.630 19.000 -0.032 0.000 0.818 24 A HN 0.345 nan 8.150 nan 0.000 0.443 25 M N -0.786 118.792 119.600 -0.036 0.000 2.288 25 M HA -0.068 4.412 4.480 -0.000 0.000 0.266 25 M C 1.981 178.259 176.300 -0.036 0.000 1.072 25 M CA 0.921 56.250 55.300 0.049 0.000 1.132 25 M CB -0.266 32.336 32.600 0.004 0.000 1.386 25 M HN 0.224 nan 8.290 nan 0.000 0.432 26 V N 0.777 120.637 119.914 -0.090 0.000 2.490 26 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 26 V C 1.926 177.952 176.094 -0.113 0.000 1.061 26 V CA 1.762 64.007 62.300 -0.093 0.000 1.064 26 V CB -0.853 30.921 31.823 -0.083 0.000 0.670 26 V HN 0.498 nan 8.190 nan 0.000 0.461 27 E N -0.653 119.418 120.200 -0.215 0.000 2.204 27 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 27 E C 1.412 177.887 176.600 -0.207 0.000 0.990 27 E CA 1.281 57.518 56.400 -0.271 0.000 0.821 27 E CB -0.134 29.293 29.700 -0.455 0.000 0.750 27 E HN 0.732 nan 8.360 nan 0.000 0.477 28 Y N 0.378 120.678 120.300 0.001 0.000 2.495 28 Y HA 0.115 4.665 4.550 -0.000 0.000 0.293 28 Y C 0.120 176.012 175.900 -0.013 0.000 1.186 28 Y CA -0.040 58.084 58.100 0.040 0.000 1.266 28 Y CB -0.065 38.403 38.460 0.013 0.000 1.101 28 Y HN -0.111 nan 8.280 nan 0.000 0.517 29 E N -0.795 119.444 120.200 0.064 0.000 2.805 29 E HA -0.251 4.099 4.350 -0.000 0.000 0.266 29 E C -0.455 176.006 176.600 -0.232 0.000 1.092 29 E CA 0.585 56.969 56.400 -0.026 0.000 0.781 29 E CB -1.890 27.876 29.700 0.110 0.000 1.379 29 E HN 0.493 nan 8.360 nan 0.000 0.433 30 I N 1.501 121.911 120.570 -0.266 0.000 2.471 30 I HA -0.010 4.160 4.170 -0.000 0.000 0.294 30 I C 0.704 176.687 176.117 -0.223 0.000 1.123 30 I CA -0.131 60.947 61.300 -0.370 0.000 1.336 30 I CB 0.082 37.922 38.000 -0.266 0.000 1.430 30 I HN 0.030 nan 8.210 nan 0.000 0.533 31 D N 5.923 126.192 120.400 -0.219 0.000 2.433 31 D HA -0.093 4.547 4.640 -0.000 0.000 0.274 31 D C 0.971 177.198 176.300 -0.123 0.000 1.344 31 D CA -0.015 53.896 54.000 -0.148 0.000 0.989 31 D CB 0.706 41.425 40.800 -0.136 0.000 1.116 31 D HN 0.362 nan 8.370 nan 0.000 0.533 32 L N 3.390 124.551 121.223 -0.104 0.000 2.549 32 L HA -0.107 4.233 4.340 -0.000 0.000 0.230 32 L C 1.849 178.672 176.870 -0.080 0.000 1.162 32 L CA 1.299 56.083 54.840 -0.093 0.000 0.834 32 L CB -0.182 41.828 42.059 -0.081 0.000 0.947 32 L HN 0.561 nan 8.230 nan 0.000 0.452 33 Q N -0.926 118.830 119.800 -0.073 0.000 2.425 33 Q HA -0.020 4.320 4.340 -0.000 0.000 0.204 33 Q C 1.473 177.438 176.000 -0.058 0.000 0.933 33 Q CA 0.638 56.406 55.803 -0.059 0.000 0.939 33 Q CB 0.357 29.064 28.738 -0.051 0.000 1.044 33 Q HN 0.525 nan 8.270 nan 0.000 0.513 34 K N -1.238 119.120 120.400 -0.070 0.000 2.412 34 K HA 0.269 4.588 4.320 -0.000 0.000 0.202 34 K C 0.453 177.010 176.600 -0.072 0.000 1.102 34 K CA 0.026 56.274 56.287 -0.065 0.000 1.027 34 K CB 1.156 33.616 32.500 -0.067 0.000 0.931 34 K HN -0.049 nan 8.250 nan 0.000 0.557 35 M N 1.684 121.232 119.600 -0.087 0.000 3.269 35 M HA 0.293 4.773 4.480 -0.000 0.000 0.340 35 M C -2.893 173.342 176.300 -0.110 0.000 1.662 35 M CA -1.959 53.283 55.300 -0.096 0.000 0.547 35 M CB 0.952 33.485 32.600 -0.112 0.000 1.449 35 M HN -0.234 nan 8.290 nan 0.000 0.459 36 P HA 0.121 nan 4.420 nan 0.000 0.271 36 P C 1.090 178.262 177.300 -0.213 0.000 1.244 36 P CA -0.335 62.684 63.100 -0.135 0.000 0.793 36 P CB 0.804 32.446 31.700 -0.096 0.000 0.984 37 L N 0.705 121.710 121.223 -0.362 0.000 2.127 37 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 37 L C 2.312 178.770 176.870 -0.688 0.000 1.089 37 L CA 2.236 56.669 54.840 -0.678 0.000 0.757 37 L CB -1.661 39.667 42.059 -1.218 0.000 0.899 37 L HN 0.538 nan 8.230 nan 0.000 0.434 38 G N -1.738 106.838 108.800 -0.373 0.000 3.026 38 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.208 38 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.208 38 G C 1.650 176.565 174.900 0.024 0.000 1.169 38 G CA -0.007 45.134 45.100 0.068 0.000 0.788 38 G HN 0.064 nan 8.290 nan 0.000 0.533 39 K N 0.050 120.417 120.400 -0.055 0.000 2.360 39 K HA 0.280 4.600 4.320 -0.000 0.000 0.196 39 K C 0.867 177.446 176.600 -0.035 0.000 1.049 39 K CA -0.297 55.969 56.287 -0.036 0.000 1.049 39 K CB -0.006 32.461 32.500 -0.056 0.000 0.881 39 K HN 0.258 nan 8.250 nan 0.000 0.542 40 L N 1.342 122.535 121.223 -0.050 0.000 2.456 40 L HA 0.057 4.396 4.340 -0.000 0.000 0.272 40 L C 0.490 177.365 176.870 0.008 0.000 1.189 40 L CA 0.090 54.910 54.840 -0.033 0.000 0.846 40 L CB 0.828 42.861 42.059 -0.044 0.000 1.111 40 L HN -0.052 nan 8.230 nan 0.000 0.475 41 S N 1.069 116.772 115.700 0.004 0.000 2.541 41 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 41 S C 0.307 174.921 174.600 0.023 0.000 1.133 41 S CA -0.834 57.378 58.200 0.021 0.000 0.876 41 S CB 1.772 64.981 63.200 0.015 0.000 1.105 41 S HN 0.646 nan 8.310 nan 0.000 0.470 42 K N 1.516 121.939 120.400 0.038 0.000 2.155 42 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 42 K C 1.635 178.266 176.600 0.052 0.000 1.052 42 K CA 0.937 57.255 56.287 0.051 0.000 0.948 42 K CB -0.059 32.475 32.500 0.057 0.000 0.728 42 K HN 0.355 nan 8.250 nan 0.000 0.448 43 R N 0.959 121.483 120.500 0.039 0.000 2.115 43 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 43 R C 2.181 178.499 176.300 0.030 0.000 1.100 43 R CA 1.133 57.255 56.100 0.038 0.000 0.980 43 R CB -0.342 29.975 30.300 0.028 0.000 0.875 43 R HN 0.312 nan 8.270 nan 0.000 0.445 44 Q N 0.417 120.224 119.800 0.013 0.000 2.083 44 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 44 Q C 1.826 177.814 176.000 -0.020 0.000 0.969 44 Q CA 1.304 57.102 55.803 -0.009 0.000 0.838 44 Q CB 0.023 28.745 28.738 -0.028 0.000 0.900 44 Q HN 0.350 nan 8.270 nan 0.000 0.436 45 I N 0.687 121.247 120.570 -0.017 0.000 2.252 45 I HA -0.294 3.875 4.170 -0.000 0.000 0.245 45 I C 2.487 178.606 176.117 0.003 0.000 1.102 45 I CA 1.241 62.505 61.300 -0.061 0.000 1.385 45 I CB -0.326 37.647 38.000 -0.046 0.000 1.064 45 I HN 0.338 nan 8.210 nan 0.000 0.414 46 Q N 0.765 120.643 119.800 0.130 0.000 2.061 46 Q HA -0.208 4.131 4.340 -0.000 0.000 0.204 46 Q C 2.479 178.579 176.000 0.167 0.000 0.984 46 Q CA 1.820 57.763 55.803 0.234 0.000 0.846 46 Q CB -0.344 28.486 28.738 0.154 0.000 0.902 46 Q HN 0.573 nan 8.270 nan 0.000 0.421 47 A N 1.020 123.894 122.820 0.090 0.000 1.978 47 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 47 A C 2.228 179.863 177.584 0.084 0.000 1.170 47 A CA 1.678 53.758 52.037 0.071 0.000 0.636 47 A CB -0.636 18.386 19.000 0.038 0.000 0.810 47 A HN 0.418 nan 8.150 nan 0.000 0.448 48 A N -1.585 121.274 122.820 0.065 0.000 1.874 48 A HA 0.056 4.375 4.320 -0.000 0.000 0.214 48 A C 2.033 179.701 177.584 0.140 0.000 1.189 48 A CA 1.294 53.399 52.037 0.114 0.000 0.615 48 A CB -0.747 18.271 19.000 0.029 0.000 0.830 48 A HN 0.488 nan 8.150 nan 0.000 0.443 49 Y N 1.184 121.543 120.300 0.098 0.000 2.114 49 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 49 Y C 3.079 178.999 175.900 0.033 0.000 1.165 49 Y CA 1.476 59.610 58.100 0.057 0.000 1.148 49 Y CB -0.726 37.761 38.460 0.044 0.000 0.972 49 Y HN 0.290 nan 8.280 nan 0.000 0.504 50 S N 0.062 115.886 115.700 0.207 0.000 2.370 50 S HA -0.205 4.264 4.470 -0.000 0.000 0.226 50 S C 2.123 176.771 174.600 0.080 0.000 1.033 50 S CA 1.619 59.888 58.200 0.115 0.000 1.011 50 S CB -0.594 62.659 63.200 0.090 0.000 0.852 50 S HN 0.371 nan 8.310 nan 0.000 0.457 51 I N 1.378 122.000 120.570 0.086 0.000 2.142 51 I HA -0.203 3.966 4.170 -0.000 0.000 0.240 51 I C 2.153 178.259 176.117 -0.019 0.000 1.078 51 I CA 1.209 62.540 61.300 0.051 0.000 1.343 51 I CB -0.514 37.555 38.000 0.115 0.000 1.046 51 I HN 0.231 nan 8.210 nan 0.000 0.405 52 L N 0.134 121.321 121.223 -0.059 0.000 2.081 52 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 52 L C 2.707 179.551 176.870 -0.044 0.000 1.080 52 L CA 1.341 56.094 54.840 -0.145 0.000 0.754 52 L CB -0.619 41.354 42.059 -0.143 0.000 0.893 52 L HN 0.246 nan 8.230 nan 0.000 0.433 53 S N -0.366 115.347 115.700 0.022 0.000 2.356 53 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 53 S C 1.782 176.388 174.600 0.010 0.000 1.032 53 S CA 1.339 59.557 58.200 0.029 0.000 1.005 53 S CB -0.219 63.008 63.200 0.046 0.000 0.867 53 S HN 0.484 nan 8.310 nan 0.000 0.449 54 E N 0.579 120.783 120.200 0.008 0.000 2.204 54 E HA -0.086 4.263 4.350 -0.000 0.000 0.195 54 E C 2.004 178.596 176.600 -0.013 0.000 0.990 54 E CA 0.882 57.283 56.400 0.003 0.000 0.821 54 E CB -0.189 29.515 29.700 0.008 0.000 0.750 54 E HN 0.276 nan 8.360 nan 0.000 0.477 55 V N 1.061 120.954 119.914 -0.036 0.000 2.270 55 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 55 V C 2.435 178.507 176.094 -0.037 0.000 1.043 55 V CA 1.939 64.207 62.300 -0.054 0.000 1.014 55 V CB -0.526 31.228 31.823 -0.114 0.000 0.645 55 V HN 0.184 nan 8.190 nan 0.000 0.447 56 Q N 0.523 120.306 119.800 -0.029 0.000 2.077 56 Q HA -0.275 4.064 4.340 -0.000 0.000 0.206 56 Q C 2.202 178.204 176.000 0.002 0.000 0.989 56 Q CA 2.195 57.993 55.803 -0.008 0.000 0.853 56 Q CB -0.502 28.244 28.738 0.012 0.000 0.907 56 Q HN 0.709 nan 8.270 nan 0.000 0.418 57 Q N -0.658 119.145 119.800 0.005 0.000 2.135 57 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 57 Q C 2.054 178.055 176.000 0.003 0.000 0.981 57 Q CA 1.497 57.306 55.803 0.009 0.000 0.856 57 Q CB -0.346 28.398 28.738 0.010 0.000 0.902 57 Q HN 0.526 nan 8.270 nan 0.000 0.425 58 A N 0.415 123.233 122.820 -0.003 0.000 1.877 58 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 58 A C 2.364 179.944 177.584 -0.006 0.000 1.186 58 A CA 1.417 53.451 52.037 -0.005 0.000 0.620 58 A CB -0.772 18.223 19.000 -0.009 0.000 0.822 58 A HN 0.214 nan 8.150 nan 0.000 0.443 59 V N 0.256 120.164 119.914 -0.009 0.000 2.392 59 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 59 V C 2.560 178.652 176.094 -0.004 0.000 1.059 59 V CA 2.313 64.608 62.300 -0.009 0.000 1.051 59 V CB -0.840 30.975 31.823 -0.012 0.000 0.658 59 V HN 0.538 nan 8.190 nan 0.000 0.455 60 S N -0.984 114.716 115.700 -0.000 0.000 2.555 60 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 60 S C 1.820 176.420 174.600 0.000 0.000 0.978 60 S CA 1.113 59.314 58.200 0.001 0.000 0.934 60 S CB -0.046 63.158 63.200 0.007 0.000 0.766 60 S HN 0.633 nan 8.310 nan 0.000 0.533 61 Q N 0.697 120.497 119.800 -0.000 0.000 2.442 61 Q HA 0.328 4.668 4.340 -0.000 0.000 0.228 61 Q C 0.849 176.848 176.000 -0.001 0.000 0.902 61 Q CA 0.995 56.798 55.803 0.000 0.000 0.933 61 Q CB 0.424 29.163 28.738 0.002 0.000 1.071 61 Q HN 0.394 nan 8.270 nan 0.000 0.562 62 G N 0.290 109.089 108.800 -0.002 0.000 2.526 62 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.225 62 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.225 62 G C 0.401 175.300 174.900 -0.002 0.000 1.120 62 G CA 0.345 45.444 45.100 -0.003 0.000 0.904 62 G HN 0.178 nan 8.290 nan 0.000 0.498 63 S N -0.175 115.524 115.700 -0.002 0.000 2.440 63 S HA 0.041 4.510 4.470 -0.000 0.000 0.240 63 S C 1.549 176.149 174.600 0.000 0.000 1.014 63 S CA 1.862 60.062 58.200 -0.001 0.000 0.980 63 S CB -0.132 63.068 63.200 -0.001 0.000 0.775 63 S HN 2.334 nan 8.310 nan 0.000 0.499 64 S N 1.638 117.338 115.700 -0.001 0.000 3.530 64 S HA -0.156 4.313 4.470 -0.000 0.000 0.472 64 S C -0.095 174.506 174.600 0.001 0.000 0.818 64 S CA 0.432 58.632 58.200 -0.001 0.000 1.367 64 S CB -2.012 61.188 63.200 0.000 0.000 0.912 64 S HN 0.603 nan 8.310 nan 0.000 0.672 65 D N 1.026 121.426 120.400 0.001 0.000 3.819 65 D HA -0.280 4.360 4.640 -0.000 0.000 0.273 65 D C 0.852 177.155 176.300 0.006 0.000 2.114 65 D CA 1.532 55.534 54.000 0.003 0.000 1.109 65 D CB -1.410 39.392 40.800 0.004 0.000 0.950 65 D HN 1.474 nan 8.370 nan 0.000 1.132 66 S N -0.363 115.342 115.700 0.009 0.000 4.159 66 S HA -0.472 3.998 4.470 -0.000 0.000 0.538 66 S C 1.702 176.310 174.600 0.013 0.000 1.816 66 S CA 3.814 62.021 58.200 0.012 0.000 4.197 66 S CB -1.343 61.863 63.200 0.009 0.000 0.648 66 S HN 0.774 nan 8.310 nan 0.000 0.454 67 Q N 1.199 121.005 119.800 0.010 0.000 2.173 67 Q HA -0.044 4.296 4.340 -0.000 0.000 0.208 67 Q C 2.049 178.054 176.000 0.008 0.000 0.989 67 Q CA 2.776 58.584 55.803 0.009 0.000 0.872 67 Q CB -0.559 28.183 28.738 0.006 0.000 0.909 67 Q HN 0.856 nan 8.270 nan 0.000 0.420 68 I N -0.586 119.987 120.570 0.005 0.000 2.353 68 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 68 I C 1.991 178.114 176.117 0.010 0.000 1.119 68 I CA 0.413 61.713 61.300 0.000 0.000 1.417 68 I CB -0.271 37.726 38.000 -0.005 0.000 1.078 68 I HN 0.278 nan 8.210 nan 0.000 0.421 69 L N 1.078 122.312 121.223 0.018 0.000 1.970 69 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 69 L C 2.230 179.127 176.870 0.044 0.000 1.071 69 L CA 2.121 56.980 54.840 0.033 0.000 0.751 69 L CB -0.828 41.248 42.059 0.028 0.000 0.889 69 L HN 0.257 nan 8.230 nan 0.000 0.432 70 D N -0.903 119.519 120.400 0.036 0.000 2.144 70 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 70 D C 2.183 178.507 176.300 0.040 0.000 0.978 70 D CA 1.091 55.115 54.000 0.040 0.000 0.833 70 D CB 0.125 40.943 40.800 0.030 0.000 0.961 70 D HN 0.344 nan 8.370 nan 0.000 0.470 71 L N 0.450 121.689 121.223 0.026 0.000 2.201 71 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 71 L C 2.362 179.240 176.870 0.014 0.000 1.105 71 L CA 1.287 56.137 54.840 0.017 0.000 0.775 71 L CB -0.679 41.380 42.059 -0.000 0.000 0.913 71 L HN -0.096 nan 8.230 nan 0.000 0.440 72 S N -0.736 114.976 115.700 0.020 0.000 2.377 72 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 72 S C 1.801 176.451 174.600 0.085 0.000 1.030 72 S CA 1.068 59.277 58.200 0.014 0.000 0.970 72 S CB -0.284 62.953 63.200 0.062 0.000 0.830 72 S HN 0.600 nan 8.310 nan 0.000 0.473 73 N N 1.428 120.210 118.700 0.137 0.000 2.244 73 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 73 N C 1.819 177.404 175.510 0.125 0.000 1.016 73 N CA 0.656 53.815 53.050 0.183 0.000 0.866 73 N CB -0.459 38.108 38.487 0.133 0.000 0.980 73 N HN 0.481 nan 8.380 nan 0.000 0.430 74 R N -0.162 120.389 120.500 0.085 0.000 2.241 74 R HA -0.099 4.241 4.340 -0.000 0.000 0.224 74 R C 1.748 178.090 176.300 0.071 0.000 1.101 74 R CA 0.709 56.849 56.100 0.066 0.000 0.995 74 R CB -0.150 30.183 30.300 0.055 0.000 0.870 74 R HN 0.136 nan 8.270 nan 0.000 0.463 75 F N -0.336 119.537 119.950 -0.128 0.000 2.188 75 F HA -0.015 4.512 4.527 -0.001 0.000 0.289 75 F C 1.119 176.813 175.800 -0.177 0.000 1.082 75 F CA 0.881 58.746 58.000 -0.225 0.000 1.282 75 F CB -0.409 38.331 39.000 -0.432 0.000 1.060 75 F HN -0.092 nan 8.300 nan 0.000 0.493 76 Y N 0.499 120.792 120.300 -0.011 0.000 2.569 76 Y HA -0.098 4.451 4.550 -0.000 0.000 0.293 76 Y C 2.442 178.293 175.900 -0.083 0.000 1.144 76 Y CA 1.350 59.391 58.100 -0.099 0.000 1.321 76 Y CB -1.485 37.007 38.460 0.053 0.000 0.982 76 Y HN 0.064 nan 8.280 nan 0.000 0.558 77 T N -0.737 113.845 114.554 0.046 0.000 3.009 77 T HA -0.038 4.311 4.350 -0.000 0.000 0.258 77 T C 1.798 176.472 174.700 -0.043 0.000 1.063 77 T CA 0.561 62.672 62.100 0.020 0.000 1.139 77 T CB -0.210 68.675 68.868 0.030 0.000 0.890 77 T HN 0.173 nan 8.240 nan 0.000 0.471 78 L N 0.531 121.687 121.223 -0.112 0.000 2.270 78 L HA 0.328 4.668 4.340 -0.000 0.000 0.210 78 L C -0.030 176.718 176.870 -0.204 0.000 1.104 78 L CA 1.213 55.969 54.840 -0.141 0.000 0.804 78 L CB 0.197 42.170 42.059 -0.143 0.000 0.937 78 L HN 0.085 nan 8.230 nan 0.000 0.450 79 I N 1.437 121.823 120.570 -0.306 0.000 2.555 79 I HA 0.316 4.486 4.170 -0.000 0.000 0.275 79 I C -2.329 173.796 176.117 0.015 0.000 1.082 79 I CA -2.390 58.761 61.300 -0.249 0.000 1.167 79 I CB 0.418 38.116 38.000 -0.504 0.000 1.312 79 I HN -0.053 nan 8.210 nan 0.000 0.493 80 P HA 0.002 nan 4.420 nan 0.000 0.256 80 P C -0.581 176.673 177.300 -0.075 0.000 1.173 80 P CA 0.940 64.028 63.100 -0.019 0.000 0.768 80 P CB 0.139 31.793 31.700 -0.077 0.000 0.758 81 H N 1.312 120.234 119.070 -0.247 0.000 2.754 81 H HA 0.578 5.133 4.556 -0.001 0.000 0.352 81 H C -0.377 174.607 175.328 -0.573 0.000 1.213 81 H CA -0.379 55.380 56.048 -0.480 0.000 1.244 81 H CB 1.202 30.440 29.762 -0.874 0.000 1.843 81 H HN 0.195 nan 8.280 nan 0.000 0.587 82 D N 0.996 121.068 120.400 -0.548 0.000 2.429 82 D HA 0.110 4.750 4.640 -0.000 0.000 0.255 82 D C -0.693 175.428 176.300 -0.298 0.000 1.257 82 D CA -0.286 53.499 54.000 -0.358 0.000 0.890 82 D CB -0.351 40.336 40.800 -0.189 0.000 1.267 82 D HN 0.285 nan 8.370 nan 0.000 0.521 83 F N 1.131 121.069 119.950 -0.021 0.000 2.811 83 F HA 0.280 4.807 4.527 -0.001 0.000 0.301 83 F C 2.219 178.001 175.800 -0.029 0.000 1.151 83 F CA 0.324 58.304 58.000 -0.033 0.000 1.412 83 F CB -0.234 38.716 39.000 -0.083 0.000 1.113 83 F HN 0.497 nan 8.300 nan 0.000 0.579 84 G N 1.066 109.911 108.800 0.076 0.000 5.059 84 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.336 84 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.336 84 G C 0.252 175.185 174.900 0.055 0.000 1.364 84 G CA 0.677 45.805 45.100 0.046 0.000 1.020 84 G HN 0.243 nan 8.290 nan 0.000 0.807 85 M N -0.105 119.534 119.600 0.064 0.000 2.365 85 M HA 0.657 5.137 4.480 -0.000 0.000 0.287 85 M C 0.041 176.362 176.300 0.035 0.000 1.154 85 M CA -0.092 55.235 55.300 0.044 0.000 0.941 85 M CB 2.827 35.442 32.600 0.024 0.000 1.704 85 M HN 0.841 nan 8.290 nan 0.000 0.479 86 K N 1.843 122.255 120.400 0.019 0.000 4.358 86 K HA 0.110 4.430 4.320 -0.000 0.000 0.289 86 K C -1.432 175.153 176.600 -0.026 0.000 2.879 86 K CA -0.083 56.197 56.287 -0.011 0.000 1.519 86 K CB 0.481 32.962 32.500 -0.033 0.000 2.992 86 K HN 0.619 nan 8.250 nan 0.000 0.292 87 K N 1.751 122.114 120.400 -0.061 0.000 2.372 87 K HA 0.232 4.552 4.320 -0.000 0.000 0.354 87 K C -3.066 173.428 176.600 -0.176 0.000 1.394 87 K CA -0.821 55.422 56.287 -0.072 0.000 1.138 87 K CB 1.416 33.881 32.500 -0.058 0.000 1.399 87 K HN 0.024 nan 8.250 nan 0.000 0.480 88 P HA -0.046 nan 4.420 nan 0.000 0.252 88 P C -2.502 174.587 177.300 -0.352 0.000 1.147 88 P CA -0.286 62.560 63.100 -0.424 0.000 0.779 88 P CB -0.132 31.486 31.700 -0.136 0.000 0.733 89 P HA -0.119 nan 4.420 nan 0.000 0.249 89 P C -0.120 177.213 177.300 0.056 0.000 1.140 89 P CA 0.613 63.584 63.100 -0.216 0.000 0.803 89 P CB 0.058 31.600 31.700 -0.263 0.000 0.745 90 L N 4.841 126.077 121.223 0.021 0.000 2.410 90 L HA 0.067 4.406 4.340 -0.000 0.000 0.273 90 L C 0.954 177.829 176.870 0.007 0.000 1.144 90 L CA 0.247 55.115 54.840 0.047 0.000 0.863 90 L CB -0.019 42.050 42.059 0.016 0.000 1.140 90 L HN 0.345 nan 8.230 nan 0.000 0.463 91 L N 5.344 126.554 121.223 -0.021 0.000 2.384 91 L HA 0.141 4.480 4.340 -0.000 0.000 0.258 91 L C 0.895 177.730 176.870 -0.059 0.000 1.266 91 L CA 0.090 54.883 54.840 -0.079 0.000 1.162 91 L CB -0.712 41.236 42.059 -0.185 0.000 1.375 91 L HN 0.693 nan 8.230 nan 0.000 0.420 92 N N 1.396 120.074 118.700 -0.037 0.000 2.467 92 N HA 0.154 4.894 4.740 -0.000 0.000 0.278 92 N C -0.517 174.978 175.510 -0.025 0.000 1.306 92 N CA -0.632 52.401 53.050 -0.028 0.000 0.905 92 N CB 0.368 38.844 38.487 -0.018 0.000 1.236 92 N HN 0.595 nan 8.380 nan 0.000 0.509 93 N N -2.268 116.414 118.700 -0.030 0.000 3.265 93 N HA 0.264 5.004 4.740 -0.000 0.000 0.235 93 N C 0.090 175.586 175.510 -0.023 0.000 1.343 93 N CA -0.635 52.402 53.050 -0.022 0.000 0.904 93 N CB 0.883 39.359 38.487 -0.018 0.000 1.492 93 N HN -0.083 nan 8.380 nan 0.000 0.504 94 A N 0.093 122.907 122.820 -0.011 0.000 1.908 94 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 94 A C 1.624 179.203 177.584 -0.007 0.000 1.181 94 A CA 2.119 54.154 52.037 -0.003 0.000 0.627 94 A CB -1.014 17.994 19.000 0.012 0.000 0.818 94 A HN 0.883 nan 8.150 nan 0.000 0.445 95 D N -0.211 120.185 120.400 -0.006 0.000 2.123 95 D HA -0.127 4.512 4.640 -0.000 0.000 0.196 95 D C 1.964 178.258 176.300 -0.011 0.000 0.992 95 D CA 1.771 55.768 54.000 -0.004 0.000 0.833 95 D CB -0.013 40.786 40.800 -0.002 0.000 0.954 95 D HN 0.372 nan 8.370 nan 0.000 0.455 96 S N -0.419 115.267 115.700 -0.023 0.000 2.383 96 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 96 S C 2.230 176.787 174.600 -0.072 0.000 1.026 96 S CA 0.657 58.836 58.200 -0.036 0.000 0.981 96 S CB -0.031 63.143 63.200 -0.044 0.000 0.818 96 S HN 0.186 nan 8.310 nan 0.000 0.472 97 V N 2.001 121.867 119.914 -0.080 0.000 2.427 97 V HA -0.187 3.932 4.120 -0.000 0.000 0.248 97 V C 2.415 178.469 176.094 -0.068 0.000 1.051 97 V CA 1.494 63.729 62.300 -0.109 0.000 1.048 97 V CB -0.760 31.017 31.823 -0.076 0.000 0.666 97 V HN 0.480 nan 8.190 nan 0.000 0.456 98 Q N 0.130 119.911 119.800 -0.032 0.000 2.050 98 Q HA -0.164 4.175 4.340 -0.000 0.000 0.202 98 Q C 2.482 178.471 176.000 -0.019 0.000 0.980 98 Q CA 1.785 57.575 55.803 -0.022 0.000 0.840 98 Q CB -0.450 28.279 28.738 -0.015 0.000 0.898 98 Q HN 0.658 nan 8.270 nan 0.000 0.424 99 A N 1.573 124.390 122.820 -0.005 0.000 1.883 99 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 99 A C 2.013 179.599 177.584 0.004 0.000 1.186 99 A CA 1.420 53.474 52.037 0.028 0.000 0.624 99 A CB -0.280 18.753 19.000 0.055 0.000 0.822 99 A HN 0.073 nan 8.150 nan 0.000 0.444 100 K N -0.422 119.953 120.400 -0.041 0.000 2.097 100 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 100 K C 2.120 178.673 176.600 -0.078 0.000 1.049 100 K CA 1.441 57.681 56.287 -0.078 0.000 0.933 100 K CB -1.342 30.985 32.500 -0.289 0.000 0.717 100 K HN 0.503 nan 8.250 nan 0.000 0.442 101 V N 1.497 121.380 119.914 -0.051 0.000 2.594 101 V HA -0.227 3.892 4.120 -0.000 0.000 0.253 101 V C 1.986 178.108 176.094 0.046 0.000 1.069 101 V CA 2.032 64.360 62.300 0.046 0.000 1.082 101 V CB -0.456 31.424 31.823 0.096 0.000 0.680 101 V HN 0.244 nan 8.190 nan 0.000 0.469 102 E N -0.572 119.621 120.200 -0.012 0.000 2.158 102 E HA -0.098 4.251 4.350 -0.000 0.000 0.191 102 E C 2.130 178.691 176.600 -0.065 0.000 0.982 102 E CA 1.163 57.554 56.400 -0.016 0.000 0.823 102 E CB 0.003 29.713 29.700 0.016 0.000 0.766 102 E HN 0.827 nan 8.360 nan 0.000 0.468 103 M N 0.798 120.290 119.600 -0.181 0.000 2.132 103 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 103 M C 1.938 178.061 176.300 -0.295 0.000 1.065 103 M CA 1.344 56.355 55.300 -0.481 0.000 1.122 103 M CB 0.096 32.266 32.600 -0.716 0.000 1.365 103 M HN 0.104 nan 8.290 nan 0.000 0.411 104 L N 0.144 121.244 121.223 -0.204 0.000 2.046 104 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 104 L C 1.784 178.606 176.870 -0.080 0.000 1.077 104 L CA 1.479 56.178 54.840 -0.237 0.000 0.747 104 L CB -1.041 40.657 42.059 -0.602 0.000 0.896 104 L HN 0.296 nan 8.230 nan 0.000 0.432 105 D N 0.064 120.488 120.400 0.039 0.000 2.104 105 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 105 D C 2.011 178.340 176.300 0.048 0.000 0.994 105 D CA 1.247 55.313 54.000 0.110 0.000 0.830 105 D CB -0.156 40.703 40.800 0.098 0.000 0.959 105 D HN 0.277 nan 8.370 nan 0.000 0.452 106 N N 0.196 118.905 118.700 0.016 0.000 2.106 106 N HA -0.073 4.666 4.740 -0.000 0.000 0.188 106 N C 2.004 177.538 175.510 0.039 0.000 1.029 106 N CA 0.507 53.578 53.050 0.035 0.000 0.848 106 N CB -0.341 38.193 38.487 0.078 0.000 1.007 106 N HN 0.241 nan 8.380 nan 0.000 0.423 107 L N 1.017 122.244 121.223 0.005 0.000 2.191 107 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 107 L C 2.388 179.263 176.870 0.009 0.000 1.103 107 L CA 0.523 55.361 54.840 -0.003 0.000 0.769 107 L CB -0.276 41.744 42.059 -0.065 0.000 0.908 107 L HN 0.163 nan 8.230 nan 0.000 0.438 108 L N -0.657 120.579 121.223 0.022 0.000 2.072 108 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 108 L C 2.118 179.024 176.870 0.059 0.000 1.079 108 L CA 1.332 56.202 54.840 0.051 0.000 0.752 108 L CB -0.221 41.893 42.059 0.092 0.000 0.906 108 L HN 0.262 nan 8.230 nan 0.000 0.436 109 D N 0.091 120.524 120.400 0.055 0.000 2.178 109 D HA -0.162 4.477 4.640 -0.000 0.000 0.202 109 D C 2.266 178.608 176.300 0.070 0.000 0.974 109 D CA 1.397 55.430 54.000 0.053 0.000 0.841 109 D CB 0.086 40.909 40.800 0.038 0.000 0.953 109 D HN 0.447 nan 8.370 nan 0.000 0.478 110 I N 1.096 121.707 120.570 0.069 0.000 2.315 110 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 110 I C 2.529 178.717 176.117 0.118 0.000 1.117 110 I CA 0.795 62.146 61.300 0.085 0.000 1.404 110 I CB -0.110 37.924 38.000 0.056 0.000 1.071 110 I HN -0.077 nan 8.210 nan 0.000 0.419 111 E N 1.244 121.499 120.200 0.092 0.000 2.072 111 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 111 E C 2.249 178.938 176.600 0.147 0.000 0.985 111 E CA 1.400 57.868 56.400 0.114 0.000 0.801 111 E CB 0.015 29.758 29.700 0.070 0.000 0.750 111 E HN 0.295 nan 8.360 nan 0.000 0.452 112 V N 1.487 121.470 119.914 0.115 0.000 2.358 112 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 112 V C 2.671 178.850 176.094 0.143 0.000 1.047 112 V CA 1.795 64.160 62.300 0.108 0.000 1.035 112 V CB -1.013 30.858 31.823 0.080 0.000 0.658 112 V HN 0.345 nan 8.190 nan 0.000 0.452 113 A N -0.854 122.064 122.820 0.164 0.000 1.902 113 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 113 A C 2.184 179.941 177.584 0.288 0.000 1.181 113 A CA 1.954 54.130 52.037 0.231 0.000 0.623 113 A CB -0.829 18.277 19.000 0.176 0.000 0.818 113 A HN 0.599 nan 8.150 nan 0.000 0.443 114 Y N 1.357 121.731 120.300 0.123 0.000 2.333 114 Y HA -0.152 4.398 4.550 -0.001 0.000 0.290 114 Y C 2.613 178.554 175.900 0.067 0.000 1.144 114 Y CA 1.229 59.384 58.100 0.092 0.000 1.228 114 Y CB -0.189 38.306 38.460 0.058 0.000 0.985 114 Y HN 0.323 nan 8.280 nan 0.000 0.542 115 S N 0.050 115.798 115.700 0.080 0.000 2.336 115 S HA -0.121 4.349 4.470 -0.000 0.000 0.216 115 S C 2.049 176.625 174.600 -0.040 0.000 1.032 115 S CA 1.264 59.462 58.200 -0.004 0.000 0.973 115 S CB -0.624 62.610 63.200 0.057 0.000 0.888 115 S HN 0.408 nan 8.310 nan 0.000 0.455 116 L N 1.225 122.472 121.223 0.040 0.000 1.971 116 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 116 L C 2.459 179.268 176.870 -0.102 0.000 1.072 116 L CA 1.086 55.945 54.840 0.032 0.000 0.758 116 L CB -0.741 41.430 42.059 0.188 0.000 0.889 116 L HN 0.268 nan 8.230 nan 0.000 0.433 117 L N 0.155 121.302 121.223 -0.126 0.000 2.151 117 L HA -0.226 4.113 4.340 -0.000 0.000 0.215 117 L C 1.507 178.200 176.870 -0.295 0.000 1.084 117 L CA 1.848 56.478 54.840 -0.350 0.000 0.764 117 L CB -0.416 41.538 42.059 -0.175 0.000 0.891 117 L HN 0.156 nan 8.230 nan 0.000 0.435 118 R N -0.628 119.714 120.500 -0.264 0.000 3.463 118 R HA 0.296 4.636 4.340 -0.000 0.000 0.303 118 R C 0.898 177.104 176.300 -0.157 0.000 1.370 118 R CA 0.275 56.234 56.100 -0.235 0.000 1.524 118 R CB 0.237 30.343 30.300 -0.323 0.000 1.389 118 R HN 0.389 nan 8.270 nan 0.000 0.640 119 G N -0.042 108.679 108.800 -0.132 0.000 3.078 119 G HA2 0.039 3.999 3.960 -0.000 0.000 0.163 119 G HA3 0.039 3.999 3.960 -0.000 0.000 0.163 119 G C 0.734 175.591 174.900 -0.071 0.000 1.894 119 G CA 0.520 45.567 45.100 -0.088 0.000 0.951 119 G HN 0.458 nan 8.290 nan 0.000 0.446 120 G N -1.118 107.646 108.800 -0.059 0.000 3.979 120 G HA2 0.391 4.351 3.960 -0.000 0.000 0.287 120 G HA3 0.391 4.351 3.960 -0.000 0.000 0.287 120 G C -0.009 174.864 174.900 -0.044 0.000 1.011 120 G CA 0.272 45.344 45.100 -0.046 0.000 0.818 120 G HN 0.405 nan 8.290 nan 0.000 0.470 121 S N 1.394 117.061 115.700 -0.055 0.000 2.252 121 S HA 0.260 4.730 4.470 -0.000 0.000 0.180 121 S C -0.295 174.272 174.600 -0.055 0.000 1.534 121 S CA -0.614 57.557 58.200 -0.048 0.000 1.141 121 S CB 0.818 63.990 63.200 -0.046 0.000 1.122 121 S HN 0.229 nan 8.310 nan 0.000 0.475 122 D N 1.901 122.272 120.400 -0.048 0.000 2.342 122 D HA 0.011 4.651 4.640 -0.000 0.000 0.221 122 D C 0.825 177.104 176.300 -0.035 0.000 1.101 122 D CA 0.073 54.044 54.000 -0.048 0.000 0.837 122 D CB 0.353 41.125 40.800 -0.046 0.000 0.938 122 D HN 0.614 nan 8.370 nan 0.000 0.508 123 D N 0.569 120.951 120.400 -0.030 0.000 2.289 123 D HA -0.006 4.633 4.640 -0.000 0.000 0.266 123 D C 0.988 177.276 176.300 -0.022 0.000 1.243 123 D CA -0.143 53.843 54.000 -0.023 0.000 1.019 123 D CB 0.494 41.283 40.800 -0.019 0.000 1.126 123 D HN -0.019 nan 8.370 nan 0.000 0.541 124 S N -2.734 112.957 115.700 -0.016 0.000 2.787 124 S HA 0.055 4.525 4.470 -0.000 0.000 0.255 124 S C 1.526 176.120 174.600 -0.010 0.000 1.051 124 S CA 0.210 58.402 58.200 -0.014 0.000 1.124 124 S CB 0.055 63.248 63.200 -0.011 0.000 1.104 124 S HN 0.414 nan 8.310 nan 0.000 0.623 125 S N 1.862 117.556 115.700 -0.010 0.000 2.387 125 S HA 0.015 4.485 4.470 -0.000 0.000 0.230 125 S C 0.510 175.108 174.600 -0.005 0.000 1.035 125 S CA 1.030 59.226 58.200 -0.006 0.000 1.014 125 S CB -0.221 62.976 63.200 -0.006 0.000 0.836 125 S HN 0.627 nan 8.310 nan 0.000 0.466 126 K N 1.696 122.092 120.400 -0.006 0.000 2.316 126 K HA 0.270 4.589 4.320 -0.000 0.000 0.251 126 K C -1.278 175.317 176.600 -0.008 0.000 0.934 126 K CA -0.838 55.447 56.287 -0.003 0.000 0.802 126 K CB 1.393 33.894 32.500 0.001 0.000 1.171 126 K HN 0.314 nan 8.250 nan 0.000 0.426 127 D N 2.025 122.422 120.400 -0.005 0.000 2.382 127 D HA 0.029 4.668 4.640 -0.000 0.000 0.240 127 D C -1.942 174.351 176.300 -0.012 0.000 1.146 127 D CA -1.754 52.241 54.000 -0.008 0.000 0.897 127 D CB 0.427 41.225 40.800 -0.004 0.000 1.197 127 D HN 0.101 nan 8.370 nan 0.000 0.432 128 P HA -0.158 nan 4.420 nan 0.000 0.216 128 P C 1.588 178.876 177.300 -0.020 0.000 1.150 128 P CA 0.845 63.923 63.100 -0.038 0.000 0.843 128 P CB 0.117 31.794 31.700 -0.038 0.000 0.787 129 I N 0.082 120.656 120.570 0.006 0.000 2.076 129 I HA -0.245 3.925 4.170 -0.000 0.000 0.237 129 I C 1.571 177.722 176.117 0.057 0.000 1.059 129 I CA 2.020 63.339 61.300 0.032 0.000 1.317 129 I CB -1.719 36.290 38.000 0.015 0.000 1.037 129 I HN -0.010 nan 8.210 nan 0.000 0.398 130 D N 0.316 120.740 120.400 0.039 0.000 2.264 130 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 130 D C 2.298 178.665 176.300 0.112 0.000 0.966 130 D CA 0.567 54.612 54.000 0.075 0.000 0.864 130 D CB 0.037 40.861 40.800 0.039 0.000 0.933 130 D HN 0.108 nan 8.370 nan 0.000 0.499 131 V N 1.008 120.950 119.914 0.047 0.000 2.255 131 V HA -0.184 3.935 4.120 -0.000 0.000 0.243 131 V C 1.971 178.065 176.094 0.000 0.000 1.038 131 V CA 1.343 63.649 62.300 0.010 0.000 1.008 131 V CB -0.448 31.350 31.823 -0.041 0.000 0.645 131 V HN 0.223 nan 8.190 nan 0.000 0.449 132 N N -0.320 118.352 118.700 -0.047 0.000 2.272 132 N HA -0.231 4.509 4.740 -0.000 0.000 0.185 132 N C 1.760 177.370 175.510 0.167 0.000 1.014 132 N CA 1.666 54.650 53.050 -0.110 0.000 0.870 132 N CB -0.482 37.821 38.487 -0.307 0.000 0.975 132 N HN 0.652 nan 8.380 nan 0.000 0.433 133 Y N 2.277 122.620 120.300 0.073 0.000 2.274 133 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 133 Y C 2.036 177.975 175.900 0.066 0.000 1.145 133 Y CA 1.330 59.480 58.100 0.083 0.000 1.203 133 Y CB 0.000 38.484 38.460 0.039 0.000 0.984 133 Y HN -0.022 nan 8.280 nan 0.000 0.533 134 E N 0.617 120.792 120.200 -0.042 0.000 2.046 134 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 134 E C 2.010 178.552 176.600 -0.095 0.000 0.982 134 E CA 1.315 57.641 56.400 -0.123 0.000 0.800 134 E CB -0.336 29.348 29.700 -0.027 0.000 0.756 134 E HN 0.530 nan 8.360 nan 0.000 0.449 135 K N 0.761 121.148 120.400 -0.021 0.000 2.218 135 K HA -0.103 4.216 4.320 -0.000 0.000 0.205 135 K C 2.261 178.892 176.600 0.052 0.000 1.046 135 K CA 0.774 57.075 56.287 0.023 0.000 0.933 135 K CB -0.204 32.324 32.500 0.045 0.000 0.728 135 K HN 0.105 nan 8.250 nan 0.000 0.454 136 L N 0.685 121.930 121.223 0.036 0.000 2.156 136 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 136 L C 0.359 177.190 176.870 -0.065 0.000 1.095 136 L CA 0.547 55.389 54.840 0.004 0.000 0.770 136 L CB -0.245 41.802 42.059 -0.021 0.000 0.914 136 L HN 0.133 nan 8.230 nan 0.000 0.439 137 K N 0.931 121.251 120.400 -0.135 0.000 3.096 137 K HA -0.136 4.184 4.320 -0.000 0.000 0.266 137 K C -0.465 176.068 176.600 -0.112 0.000 1.043 137 K CA 0.643 56.858 56.287 -0.119 0.000 0.758 137 K CB -2.492 29.974 32.500 -0.057 0.000 1.260 137 K HN 0.311 nan 8.250 nan 0.000 0.481 138 T N 0.570 115.021 114.554 -0.173 0.000 3.186 138 T HA 0.113 4.463 4.350 -0.000 0.000 0.320 138 T C -0.780 173.866 174.700 -0.091 0.000 0.955 138 T CA -0.803 61.240 62.100 -0.095 0.000 1.030 138 T CB 1.774 70.618 68.868 -0.039 0.000 1.013 138 T HN 0.161 nan 8.240 nan 0.000 0.454 139 D N 2.947 123.341 120.400 -0.011 0.000 2.458 139 D HA 0.226 4.865 4.640 -0.000 0.000 0.243 139 D C -0.384 176.023 176.300 0.177 0.000 1.146 139 D CA 0.297 54.370 54.000 0.122 0.000 0.877 139 D CB 0.443 41.304 40.800 0.102 0.000 1.176 139 D HN 0.415 nan 8.370 nan 0.000 0.461 140 I N 3.814 124.564 120.570 0.301 0.000 2.436 140 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 140 I C 0.151 176.363 176.117 0.160 0.000 1.010 140 I CA -0.843 60.574 61.300 0.195 0.000 1.098 140 I CB 1.637 39.712 38.000 0.126 0.000 1.266 140 I HN 0.190 nan 8.210 nan 0.000 0.434 141 K N 4.658 125.181 120.400 0.206 0.000 2.318 141 K HA 0.667 4.987 4.320 -0.000 0.000 0.249 141 K C -1.158 175.640 176.600 0.329 0.000 0.942 141 K CA -0.866 55.546 56.287 0.207 0.000 0.808 141 K CB 3.197 35.790 32.500 0.156 0.000 1.189 141 K HN 0.232 nan 8.250 nan 0.000 0.428 142 V N 2.508 122.583 119.914 0.269 0.000 2.465 142 V HA 0.170 4.290 4.120 -0.000 0.000 0.279 142 V C -0.124 176.020 176.094 0.084 0.000 1.045 142 V CA -0.833 61.594 62.300 0.212 0.000 0.938 142 V CB 1.492 33.410 31.823 0.157 0.000 0.986 142 V HN 0.431 nan 8.190 nan 0.000 0.467 143 V N 4.629 124.546 119.914 0.005 0.000 2.406 143 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 143 V C 0.319 176.384 176.094 -0.048 0.000 1.043 143 V CA -0.768 61.525 62.300 -0.011 0.000 0.915 143 V CB 0.948 32.745 31.823 -0.044 0.000 0.988 143 V HN 0.839 nan 8.190 nan 0.000 0.466 144 D N 3.835 124.222 120.400 -0.021 0.000 2.515 144 D HA -0.053 4.587 4.640 -0.000 0.000 0.232 144 D C 1.242 177.515 176.300 -0.046 0.000 1.157 144 D CA 0.073 54.057 54.000 -0.027 0.000 0.871 144 D CB 0.877 41.670 40.800 -0.011 0.000 1.200 144 D HN 0.401 nan 8.370 nan 0.000 0.466 145 R N 1.394 121.867 120.500 -0.045 0.000 2.120 145 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 145 R C -0.445 175.831 176.300 -0.040 0.000 1.123 145 R CA 1.079 57.149 56.100 -0.050 0.000 0.975 145 R CB 0.217 30.491 30.300 -0.043 0.000 0.866 145 R HN 0.454 nan 8.270 nan 0.000 0.446 146 D N 1.058 121.441 120.400 -0.029 0.000 2.434 146 D HA 0.151 4.791 4.640 -0.000 0.000 0.275 146 D C -0.739 175.550 176.300 -0.019 0.000 1.172 146 D CA 0.021 54.008 54.000 -0.022 0.000 0.916 146 D CB 1.211 42.001 40.800 -0.016 0.000 1.041 146 D HN 0.192 nan 8.370 nan 0.000 0.501 147 S N -0.157 115.529 115.700 -0.023 0.000 2.638 147 S HA 0.351 4.821 4.470 -0.000 0.000 0.274 147 S C 0.900 175.487 174.600 -0.022 0.000 1.157 147 S CA -0.662 57.528 58.200 -0.018 0.000 0.826 147 S CB 2.711 65.902 63.200 -0.016 0.000 1.139 147 S HN -0.096 nan 8.310 nan 0.000 0.474 148 E N 1.215 121.407 120.200 -0.014 0.000 2.021 148 E HA -0.144 4.206 4.350 -0.000 0.000 0.200 148 E C 1.732 178.314 176.600 -0.030 0.000 1.015 148 E CA 2.307 58.698 56.400 -0.015 0.000 0.824 148 E CB -0.397 29.300 29.700 -0.005 0.000 0.762 148 E HN 0.779 nan 8.360 nan 0.000 0.454 149 E N 0.003 120.181 120.200 -0.036 0.000 2.033 149 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 149 E C 2.092 178.611 176.600 -0.135 0.000 1.011 149 E CA 1.190 57.539 56.400 -0.086 0.000 0.815 149 E CB -0.353 29.298 29.700 -0.082 0.000 0.755 149 E HN 0.301 nan 8.360 nan 0.000 0.451 150 A N 1.592 124.341 122.820 -0.118 0.000 1.884 150 A HA -0.337 3.982 4.320 -0.000 0.000 0.219 150 A C 2.019 179.561 177.584 -0.070 0.000 1.197 150 A CA 2.203 54.174 52.037 -0.111 0.000 0.637 150 A CB -0.771 18.180 19.000 -0.082 0.000 0.827 150 A HN 0.272 nan 8.150 nan 0.000 0.450 151 E N -0.621 119.552 120.200 -0.045 0.000 2.058 151 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 151 E C 2.009 178.606 176.600 -0.005 0.000 0.997 151 E CA 1.262 57.650 56.400 -0.020 0.000 0.801 151 E CB -0.309 29.382 29.700 -0.015 0.000 0.746 151 E HN 0.582 nan 8.360 nan 0.000 0.450 152 I N 1.206 121.764 120.570 -0.019 0.000 2.127 152 I HA -0.279 3.890 4.170 -0.000 0.000 0.241 152 I C 2.501 178.644 176.117 0.044 0.000 1.075 152 I CA 1.440 62.736 61.300 -0.006 0.000 1.334 152 I CB -1.023 36.952 38.000 -0.041 0.000 1.040 152 I HN 0.164 nan 8.210 nan 0.000 0.405 153 I N 0.302 120.873 120.570 0.002 0.000 2.142 153 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 153 I C 2.844 179.067 176.117 0.175 0.000 1.078 153 I CA 1.437 62.786 61.300 0.083 0.000 1.343 153 I CB -0.499 37.438 38.000 -0.104 0.000 1.046 153 I HN 0.205 nan 8.210 nan 0.000 0.405 154 R N 1.474 122.014 120.500 0.067 0.000 2.105 154 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 154 R C 2.301 178.650 176.300 0.081 0.000 1.135 154 R CA 1.717 57.847 56.100 0.050 0.000 0.967 154 R CB -0.153 30.144 30.300 -0.005 0.000 0.861 154 R HN 0.231 nan 8.270 nan 0.000 0.442 155 K N -0.792 119.669 120.400 0.102 0.000 2.217 155 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 155 K C 1.578 178.308 176.600 0.217 0.000 1.051 155 K CA 0.892 57.248 56.287 0.115 0.000 0.952 155 K CB -0.082 32.468 32.500 0.084 0.000 0.736 155 K HN 0.214 nan 8.250 nan 0.000 0.453 156 Y N 0.550 120.923 120.300 0.121 0.000 2.516 156 Y HA -0.015 4.535 4.550 -0.001 0.000 0.291 156 Y C 1.391 177.485 175.900 0.323 0.000 1.131 156 Y CA 0.389 58.623 58.100 0.224 0.000 1.281 156 Y CB 0.207 38.801 38.460 0.224 0.000 1.013 156 Y HN -0.163 nan 8.280 nan 0.000 0.554 157 V N 0.042 120.076 119.914 0.200 0.000 2.878 157 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 157 V C 2.283 178.327 176.094 -0.083 0.000 1.075 157 V CA 1.575 63.832 62.300 -0.072 0.000 1.096 157 V CB -0.280 31.482 31.823 -0.101 0.000 0.724 157 V HN 0.185 nan 8.190 nan 0.000 0.467 158 K N 0.664 121.073 120.400 0.014 0.000 2.005 158 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 158 K C 2.073 178.724 176.600 0.085 0.000 1.044 158 K CA 1.419 57.725 56.287 0.031 0.000 0.942 158 K CB -0.154 32.367 32.500 0.034 0.000 0.727 158 K HN 0.370 nan 8.250 nan 0.000 0.439 159 N N 0.844 119.609 118.700 0.107 0.000 2.025 159 N HA -0.152 4.588 4.740 -0.000 0.000 0.194 159 N C 1.723 177.298 175.510 0.108 0.000 1.044 159 N CA 2.211 55.330 53.050 0.115 0.000 0.851 159 N CB -0.876 37.702 38.487 0.152 0.000 1.036 159 N HN 0.465 nan 8.380 nan 0.000 0.422 160 T N -1.844 112.781 114.554 0.119 0.000 3.228 160 T HA -0.120 4.229 4.350 -0.000 0.000 0.261 160 T C 0.539 175.243 174.700 0.007 0.000 1.171 160 T CA 0.507 62.647 62.100 0.067 0.000 1.056 160 T CB -0.661 68.225 68.868 0.031 0.000 0.938 160 T HN 0.203 nan 8.240 nan 0.000 0.539 161 H N 1.343 120.363 119.070 -0.084 0.000 2.702 161 H HA 0.719 5.274 4.556 -0.000 0.000 0.252 161 H C 0.546 175.836 175.328 -0.064 0.000 1.493 161 H CA -0.766 55.218 56.048 -0.107 0.000 1.273 161 H CB -0.320 29.368 29.762 -0.123 0.000 1.537 161 H HN 0.371 nan 8.280 nan 0.000 0.547 162 A N 2.189 124.864 122.820 -0.243 0.000 2.227 162 A HA 0.147 4.467 4.320 -0.000 0.000 0.279 162 A C 1.528 178.899 177.584 -0.354 0.000 1.367 162 A CA 0.577 52.486 52.037 -0.212 0.000 0.824 162 A CB -0.329 18.613 19.000 -0.095 0.000 1.214 162 A HN 0.801 nan 8.150 nan 0.000 0.514 163 T N -5.171 109.253 114.554 -0.217 0.000 2.985 163 T HA 0.106 4.455 4.350 -0.000 0.000 0.254 163 T C 1.411 176.022 174.700 -0.148 0.000 1.021 163 T CA 0.969 62.950 62.100 -0.199 0.000 0.957 163 T CB -0.272 68.524 68.868 -0.119 0.000 1.047 163 T HN 0.462 nan 8.240 nan 0.000 0.511 164 T N 1.914 116.399 114.554 -0.115 0.000 2.588 164 T HA -0.082 4.267 4.350 -0.000 0.000 0.261 164 T C 1.035 175.767 174.700 0.053 0.000 1.069 164 T CA 1.295 63.372 62.100 -0.038 0.000 1.172 164 T CB -0.620 68.201 68.868 -0.078 0.000 0.863 164 T HN 0.630 nan 8.240 nan 0.000 0.408 165 H N 1.261 120.256 119.070 -0.125 0.000 2.842 165 H HA 0.198 4.753 4.556 -0.000 0.000 0.312 165 H C 0.742 175.782 175.328 -0.479 0.000 1.137 165 H CA -0.528 55.401 56.048 -0.199 0.000 1.176 165 H CB -0.147 29.574 29.762 -0.068 0.000 1.361 165 H HN 0.125 nan 8.280 nan 0.000 0.557 166 N N 1.376 119.889 118.700 -0.311 0.000 2.597 166 N HA 0.035 4.775 4.740 -0.000 0.000 0.269 166 N C 0.849 176.148 175.510 -0.353 0.000 1.204 166 N CA -0.129 52.663 53.050 -0.431 0.000 0.947 166 N CB 0.184 38.479 38.487 -0.321 0.000 1.258 166 N HN 0.402 nan 8.380 nan 0.000 0.508 167 A N 0.536 123.083 122.820 -0.455 0.000 2.261 167 A HA 0.092 4.412 4.320 -0.000 0.000 0.208 167 A C -0.345 177.156 177.584 -0.139 0.000 1.223 167 A CA 0.328 52.253 52.037 -0.187 0.000 0.833 167 A CB -0.455 18.518 19.000 -0.046 0.000 0.830 167 A HN 0.509 nan 8.150 nan 0.000 0.483 168 Y N -4.653 115.585 120.300 -0.104 0.000 2.750 168 Y HA 0.695 5.245 4.550 -0.000 0.000 0.335 168 Y C -2.045 173.803 175.900 -0.087 0.000 1.252 168 Y CA -2.859 55.085 58.100 -0.259 0.000 1.064 168 Y CB 0.251 38.269 38.460 -0.737 0.000 1.321 168 Y HN -0.075 nan 8.280 nan 0.000 0.451 169 D N 1.158 121.631 120.400 0.122 0.000 2.646 169 D HA 0.544 5.183 4.640 -0.000 0.000 0.245 169 D C -1.204 174.921 176.300 -0.292 0.000 1.099 169 D CA -0.284 53.699 54.000 -0.028 0.000 0.849 169 D CB 2.463 43.258 40.800 -0.009 0.000 1.448 169 D HN 0.496 nan 8.370 nan 0.000 0.489 170 L N 1.367 122.242 121.223 -0.579 0.000 2.375 170 L HA 0.434 4.774 4.340 -0.000 0.000 0.271 170 L C 0.417 177.058 176.870 -0.382 0.000 1.107 170 L CA -0.052 54.420 54.840 -0.613 0.000 0.806 170 L CB 0.632 42.241 42.059 -0.750 0.000 1.146 170 L HN 0.375 nan 8.230 nan 0.000 0.447 171 E N 1.438 121.447 120.200 -0.318 0.000 2.361 171 E HA 0.282 4.631 4.350 -0.000 0.000 0.270 171 E C -1.545 174.953 176.600 -0.171 0.000 0.911 171 E CA -0.513 55.770 56.400 -0.196 0.000 0.818 171 E CB 1.427 31.046 29.700 -0.135 0.000 1.332 171 E HN 0.312 nan 8.360 nan 0.000 0.402 172 V N 7.277 127.102 119.914 -0.148 0.000 2.393 172 V HA -0.037 4.083 4.120 -0.000 0.000 0.257 172 V C 1.514 177.544 176.094 -0.106 0.000 1.040 172 V CA 0.724 62.952 62.300 -0.120 0.000 1.097 172 V CB -0.543 31.224 31.823 -0.094 0.000 1.101 172 V HN 0.799 nan 8.190 nan 0.000 0.479 173 I N 1.879 122.388 120.570 -0.101 0.000 2.193 173 I HA 0.011 4.181 4.170 -0.000 0.000 0.240 173 I C 0.475 176.518 176.117 -0.123 0.000 1.084 173 I CA 1.244 62.493 61.300 -0.086 0.000 1.365 173 I CB 0.126 38.093 38.000 -0.055 0.000 1.064 173 I HN 0.533 nan 8.210 nan 0.000 0.410 174 D N -0.010 120.285 120.400 -0.175 0.000 2.671 174 D HA 0.529 5.169 4.640 -0.000 0.000 0.232 174 D C -0.949 175.074 176.300 -0.462 0.000 1.114 174 D CA -0.330 53.454 54.000 -0.360 0.000 0.858 174 D CB 3.113 43.649 40.800 -0.441 0.000 1.544 174 D HN -0.030 nan 8.370 nan 0.000 0.471 175 I N 1.304 121.514 120.570 -0.601 0.000 2.478 175 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 175 I C -1.673 174.166 176.117 -0.464 0.000 1.042 175 I CA -0.637 60.418 61.300 -0.408 0.000 1.067 175 I CB 0.561 38.425 38.000 -0.228 0.000 1.233 175 I HN 0.106 nan 8.210 nan 0.000 0.431 176 F N 5.868 125.894 119.950 0.125 0.000 2.492 176 F HA 0.477 5.004 4.527 -0.000 0.000 0.327 176 F C 0.125 176.088 175.800 0.271 0.000 1.079 176 F CA -0.910 57.186 58.000 0.160 0.000 0.967 176 F CB 1.388 40.471 39.000 0.137 0.000 1.169 176 F HN 0.319 nan 8.300 nan 0.000 0.472 177 K N 4.659 125.321 120.400 0.437 0.000 2.403 177 K HA 0.385 4.704 4.320 -0.000 0.000 0.235 177 K C -0.507 176.204 176.600 0.184 0.000 1.142 177 K CA -0.193 56.296 56.287 0.336 0.000 1.114 177 K CB -0.765 31.905 32.500 0.284 0.000 1.777 177 K HN 0.619 nan 8.250 nan 0.000 0.424 178 I N -0.694 119.974 120.570 0.164 0.000 3.211 178 I HA 0.381 4.550 4.170 -0.000 0.000 0.297 178 I C -0.586 175.541 176.117 0.016 0.000 1.095 178 I CA -0.386 60.974 61.300 0.101 0.000 1.239 178 I CB 0.712 38.782 38.000 0.117 0.000 1.455 178 I HN 0.604 nan 8.210 nan 0.000 0.630 179 E N 1.174 121.382 120.200 0.013 0.000 2.749 179 E HA 0.252 4.602 4.350 -0.000 0.000 0.360 179 E C -1.314 175.281 176.600 -0.010 0.000 1.037 179 E CA -0.761 55.629 56.400 -0.017 0.000 0.684 179 E CB 0.053 29.741 29.700 -0.019 0.000 1.422 179 E HN 0.632 nan 8.360 nan 0.000 0.407 180 R N 1.466 121.956 120.500 -0.015 0.000 2.817 180 R HA 0.024 4.363 4.340 -0.000 0.000 0.264 180 R C 0.199 176.491 176.300 -0.014 0.000 1.009 180 R CA 0.057 56.147 56.100 -0.017 0.000 1.133 180 R CB 0.500 30.790 30.300 -0.017 0.000 1.013 180 R HN 0.610 nan 8.270 nan 0.000 0.453 181 E N 0.476 120.666 120.200 -0.018 0.000 2.166 181 E HA 0.102 4.452 4.350 -0.000 0.000 0.279 181 E C 0.509 177.109 176.600 -0.000 0.000 1.095 181 E CA 0.629 57.023 56.400 -0.011 0.000 0.888 181 E CB 0.155 29.844 29.700 -0.019 0.000 1.041 181 E HN 0.753 nan 8.360 nan 0.000 0.414 182 G N 4.644 113.449 108.800 0.008 0.000 2.307 182 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.210 182 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.210 182 G C 0.755 175.675 174.900 0.035 0.000 1.005 182 G CA 0.127 45.238 45.100 0.019 0.000 0.634 182 G HN 0.619 nan 8.290 nan 0.000 0.496 183 E N -0.142 120.074 120.200 0.026 0.000 2.510 183 E HA -0.007 4.343 4.350 -0.000 0.000 0.202 183 E C 2.203 178.847 176.600 0.074 0.000 1.072 183 E CA 0.728 57.149 56.400 0.036 0.000 0.883 183 E CB -0.036 29.654 29.700 -0.015 0.000 0.818 183 E HN 0.579 nan 8.360 nan 0.000 0.548 184 C N 0.573 119.911 119.300 0.063 0.000 2.564 184 C HA -0.027 4.433 4.460 -0.000 0.000 0.281 184 C C 2.521 177.568 174.990 0.094 0.000 1.314 184 C CA 0.366 59.433 59.018 0.082 0.000 1.706 184 C CB -0.201 27.566 27.740 0.044 0.000 2.109 184 C HN 0.355 nan 8.230 nan 0.000 0.502 185 Q N 0.528 120.363 119.800 0.059 0.000 2.119 185 Q HA -0.131 4.208 4.340 -0.000 0.000 0.201 185 Q C 2.290 178.320 176.000 0.049 0.000 0.972 185 Q CA 1.202 57.027 55.803 0.037 0.000 0.847 185 Q CB -0.653 28.096 28.738 0.019 0.000 0.903 185 Q HN 0.706 nan 8.270 nan 0.000 0.433 186 R N -0.418 120.134 120.500 0.086 0.000 2.148 186 R HA -0.155 4.185 4.340 -0.000 0.000 0.227 186 R C 1.586 178.017 176.300 0.218 0.000 1.103 186 R CA 0.898 57.071 56.100 0.123 0.000 0.983 186 R CB 0.004 30.379 30.300 0.126 0.000 0.874 186 R HN 0.188 nan 8.270 nan 0.000 0.451 187 Y N 0.739 121.083 120.300 0.074 0.000 2.478 187 Y HA 0.114 4.664 4.550 -0.000 0.000 0.261 187 Y C 1.892 177.829 175.900 0.063 0.000 1.127 187 Y CA 0.349 58.513 58.100 0.106 0.000 1.288 187 Y CB 0.150 38.638 38.460 0.046 0.000 1.084 187 Y HN -0.094 nan 8.280 nan 0.000 0.530 188 K N 0.650 121.031 120.400 -0.032 0.000 2.009 188 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 188 K C -0.847 175.619 176.600 -0.224 0.000 1.049 188 K CA 1.935 58.146 56.287 -0.126 0.000 0.929 188 K CB -0.966 31.497 32.500 -0.061 0.000 0.714 188 K HN 0.212 nan 8.250 nan 0.000 0.440 189 P HA -0.147 nan 4.420 nan 0.000 0.213 189 P C 0.873 177.921 177.300 -0.420 0.000 1.170 189 P CA 1.434 64.312 63.100 -0.369 0.000 0.898 189 P CB -0.078 31.312 31.700 -0.516 0.000 0.787 190 F N -0.117 119.672 119.950 -0.267 0.000 2.546 190 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 190 F C 2.206 177.729 175.800 -0.462 0.000 1.120 190 F CA 0.925 58.737 58.000 -0.313 0.000 1.456 190 F CB -0.936 37.917 39.000 -0.245 0.000 1.088 190 F HN -0.106 nan 8.300 nan 0.000 0.572 191 K N 0.788 120.898 120.400 -0.483 0.000 2.211 191 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 191 K C 0.672 177.143 176.600 -0.215 0.000 1.047 191 K CA 1.081 57.071 56.287 -0.494 0.000 0.935 191 K CB -0.139 32.120 32.500 -0.403 0.000 0.728 191 K HN 0.307 nan 8.250 nan 0.000 0.452 192 Q N 1.183 120.881 119.800 -0.170 0.000 3.170 192 Q HA 0.116 4.455 4.340 -0.000 0.000 0.346 192 Q C -1.285 174.683 176.000 -0.054 0.000 1.333 192 Q CA -0.195 55.550 55.803 -0.097 0.000 0.958 192 Q CB 0.196 28.873 28.738 -0.101 0.000 1.600 192 Q HN 0.050 nan 8.270 nan 0.000 0.482 193 L N 1.277 122.482 121.223 -0.030 0.000 2.541 193 L HA 0.195 4.535 4.340 -0.000 0.000 0.266 193 L C -0.230 176.667 176.870 0.046 0.000 0.966 193 L CA -0.729 54.128 54.840 0.028 0.000 0.871 193 L CB 0.845 42.881 42.059 -0.038 0.000 1.232 193 L HN 0.376 nan 8.230 nan 0.000 0.408 194 H N 2.681 121.744 119.070 -0.012 0.000 2.994 194 H HA 0.075 4.630 4.556 -0.001 0.000 0.374 194 H C 0.222 175.556 175.328 0.011 0.000 1.305 194 H CA 0.817 56.865 56.048 0.001 0.000 1.431 194 H CB 0.228 29.997 29.762 0.013 0.000 1.399 194 H HN 0.873 nan 8.280 nan 0.000 0.609 195 N N 0.300 118.950 118.700 -0.084 0.000 2.621 195 N HA -0.197 4.542 4.740 -0.000 0.000 0.269 195 N C -1.437 174.001 175.510 -0.122 0.000 1.154 195 N CA 0.581 53.550 53.050 -0.135 0.000 0.696 195 N CB -0.757 37.576 38.487 -0.256 0.000 0.878 195 N HN 0.702 nan 8.380 nan 0.000 0.550 196 R N 1.824 122.277 120.500 -0.078 0.000 2.288 196 R HA 0.441 4.781 4.340 -0.000 0.000 0.326 196 R C -0.052 176.177 176.300 -0.119 0.000 0.959 196 R CA -0.852 55.202 56.100 -0.078 0.000 0.834 196 R CB 0.912 31.201 30.300 -0.017 0.000 1.157 196 R HN 0.195 nan 8.270 nan 0.000 0.470 197 R N 1.834 122.217 120.500 -0.195 0.000 2.674 197 R HA 0.374 4.713 4.340 -0.000 0.000 0.266 197 R C -0.468 175.669 176.300 -0.271 0.000 1.016 197 R CA -1.252 54.699 56.100 -0.249 0.000 1.062 197 R CB 0.761 30.838 30.300 -0.370 0.000 1.142 197 R HN 0.277 nan 8.270 nan 0.000 0.517 198 L N 2.380 123.450 121.223 -0.256 0.000 2.426 198 L HA 0.353 4.693 4.340 -0.000 0.000 0.255 198 L C -0.857 175.878 176.870 -0.223 0.000 1.080 198 L CA 0.003 54.699 54.840 -0.240 0.000 0.960 198 L CB 0.042 41.973 42.059 -0.214 0.000 1.326 198 L HN 0.417 nan 8.230 nan 0.000 0.441 199 L N 1.268 122.351 121.223 -0.232 0.000 2.454 199 L HA 0.427 4.767 4.340 -0.000 0.000 0.256 199 L C -0.367 176.545 176.870 0.070 0.000 1.136 199 L CA -0.617 54.187 54.840 -0.060 0.000 0.804 199 L CB 0.698 42.726 42.059 -0.052 0.000 1.181 199 L HN 0.389 nan 8.230 nan 0.000 0.469 200 W N -1.075 120.424 121.300 0.331 0.000 2.332 200 W HA 0.442 5.102 4.660 -0.000 0.000 0.351 200 W C -0.270 176.499 176.519 0.417 0.000 1.195 200 W CA 0.096 57.626 57.345 0.307 0.000 1.334 200 W CB 0.692 30.242 29.460 0.150 0.000 1.206 200 W HN 0.346 nan 8.180 nan 0.000 0.637 201 H N -0.285 119.081 119.070 0.493 0.000 3.179 201 H HA 0.434 4.990 4.556 -0.000 0.000 0.331 201 H C -0.497 174.982 175.328 0.252 0.000 1.013 201 H CA -0.507 55.675 56.048 0.222 0.000 1.430 201 H CB 0.552 30.327 29.762 0.022 0.000 1.895 201 H HN 0.518 nan 8.280 nan 0.000 0.468 202 G N 2.227 110.929 108.800 -0.163 0.000 2.420 202 G HA2 0.548 4.508 3.960 -0.000 0.000 0.331 202 G HA3 0.548 4.508 3.960 -0.000 0.000 0.331 202 G C -1.188 173.637 174.900 -0.124 0.000 1.168 202 G CA -0.446 44.668 45.100 0.024 0.000 0.936 202 G HN 0.618 nan 8.290 nan 0.000 0.479 203 S N -0.163 115.612 115.700 0.124 0.000 2.565 203 S HA 0.460 4.929 4.470 -0.000 0.000 0.269 203 S C -0.388 174.380 174.600 0.280 0.000 1.153 203 S CA -0.900 57.358 58.200 0.096 0.000 0.835 203 S CB 1.101 64.218 63.200 -0.138 0.000 1.122 203 S HN 0.664 nan 8.310 nan 0.000 0.462 204 R N 1.732 122.313 120.500 0.135 0.000 2.619 204 R HA 0.032 4.371 4.340 -0.000 0.000 0.268 204 R C 1.135 177.568 176.300 0.221 0.000 0.990 204 R CA 0.532 56.690 56.100 0.097 0.000 1.092 204 R CB -0.333 29.939 30.300 -0.046 0.000 0.935 204 R HN 0.779 nan 8.270 nan 0.000 0.415 205 T N 1.054 115.690 114.554 0.138 0.000 2.759 205 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 205 T C 1.624 176.410 174.700 0.143 0.000 1.042 205 T CA 2.195 64.357 62.100 0.104 0.000 1.140 205 T CB -0.195 68.661 68.868 -0.020 0.000 0.864 205 T HN 0.788 nan 8.240 nan 0.000 0.455 206 T N 0.186 114.793 114.554 0.089 0.000 3.320 206 T HA 0.042 4.391 4.350 -0.000 0.000 0.258 206 T C 1.273 176.023 174.700 0.084 0.000 1.176 206 T CA 0.397 62.539 62.100 0.069 0.000 1.037 206 T CB -0.196 68.700 68.868 0.047 0.000 0.958 206 T HN 0.272 nan 8.240 nan 0.000 0.545 207 N N -0.416 118.367 118.700 0.137 0.000 2.317 207 N HA 0.224 4.964 4.740 -0.000 0.000 0.199 207 N C 0.720 176.259 175.510 0.048 0.000 1.145 207 N CA -0.060 53.033 53.050 0.072 0.000 0.882 207 N CB -0.084 38.415 38.487 0.020 0.000 1.113 207 N HN 0.331 nan 8.380 nan 0.000 0.486 208 F N 2.377 122.309 119.950 -0.029 0.000 2.333 208 F HA -0.007 4.519 4.527 -0.000 0.000 0.300 208 F C 2.359 178.103 175.800 -0.094 0.000 1.083 208 F CA 0.657 58.636 58.000 -0.035 0.000 1.395 208 F CB -0.355 38.629 39.000 -0.026 0.000 1.056 208 F HN 0.026 nan 8.300 nan 0.000 0.529 209 A N 0.016 122.835 122.820 -0.002 0.000 1.902 209 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 209 A C 2.582 180.133 177.584 -0.054 0.000 1.181 209 A CA 1.793 53.725 52.037 -0.174 0.000 0.623 209 A CB -1.455 17.374 19.000 -0.284 0.000 0.818 209 A HN 0.382 nan 8.150 nan 0.000 0.443 210 G N -0.574 108.217 108.800 -0.015 0.000 2.464 210 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 210 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 210 G C 1.485 176.370 174.900 -0.025 0.000 1.138 210 G CA 0.781 45.881 45.100 0.001 0.000 0.793 210 G HN 0.449 nan 8.290 nan 0.000 0.539 211 I N 0.453 120.983 120.570 -0.067 0.000 2.142 211 I HA -0.127 4.043 4.170 -0.000 0.000 0.240 211 I C 2.632 178.714 176.117 -0.059 0.000 1.078 211 I CA 0.919 62.153 61.300 -0.110 0.000 1.343 211 I CB -0.201 37.632 38.000 -0.279 0.000 1.046 211 I HN 0.105 nan 8.210 nan 0.000 0.405 212 L N -0.287 120.920 121.223 -0.026 0.000 2.141 212 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 212 L C 2.699 179.564 176.870 -0.008 0.000 1.094 212 L CA 1.160 55.999 54.840 -0.003 0.000 0.763 212 L CB -0.564 41.508 42.059 0.021 0.000 0.908 212 L HN 0.272 nan 8.230 nan 0.000 0.437 213 S N -0.821 114.877 115.700 -0.003 0.000 2.348 213 S HA -0.128 4.341 4.470 -0.000 0.000 0.219 213 S C 1.975 176.578 174.600 0.005 0.000 1.033 213 S CA 0.912 59.118 58.200 0.010 0.000 0.974 213 S CB 0.120 63.342 63.200 0.035 0.000 0.868 213 S HN 0.378 nan 8.310 nan 0.000 0.459 214 Q N 0.187 119.987 119.800 0.001 0.000 2.226 214 Q HA 0.345 4.685 4.340 -0.000 0.000 0.199 214 Q C 1.206 177.200 176.000 -0.010 0.000 0.945 214 Q CA 0.841 56.644 55.803 0.000 0.000 0.861 214 Q CB -0.538 28.203 28.738 0.005 0.000 0.953 214 Q HN 0.647 nan 8.270 nan 0.000 0.490 215 G N 1.022 109.807 108.800 -0.025 0.000 2.788 215 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 215 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 215 G C -0.730 174.140 174.900 -0.050 0.000 1.147 215 G CA -0.705 44.373 45.100 -0.036 0.000 0.755 215 G HN 0.162 nan 8.290 nan 0.000 0.634 216 L N 1.680 122.855 121.223 -0.080 0.000 2.771 216 L HA -0.020 4.319 4.340 -0.000 0.000 0.278 216 L C 1.556 178.386 176.870 -0.067 0.000 1.175 216 L CA 0.712 55.485 54.840 -0.112 0.000 0.973 216 L CB -0.300 41.640 42.059 -0.199 0.000 1.286 216 L HN 0.552 nan 8.230 nan 0.000 0.481 217 R N 3.876 124.348 120.500 -0.046 0.000 2.797 217 R HA 0.701 5.041 4.340 -0.000 0.000 0.251 217 R C -0.519 175.769 176.300 -0.020 0.000 1.107 217 R CA -0.966 55.120 56.100 -0.024 0.000 1.084 217 R CB 1.669 31.963 30.300 -0.010 0.000 1.205 217 R HN 0.442 nan 8.270 nan 0.000 0.515 218 I N 1.640 122.200 120.570 -0.018 0.000 2.339 218 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 218 I C 0.244 176.333 176.117 -0.047 0.000 0.994 218 I CA -0.838 60.448 61.300 -0.024 0.000 1.191 218 I CB 1.785 39.772 38.000 -0.021 0.000 1.343 218 I HN 0.698 nan 8.210 nan 0.000 0.458 219 A N 9.415 132.197 122.820 -0.063 0.000 2.603 219 A HA 0.120 4.440 4.320 -0.000 0.000 0.235 219 A C -2.061 175.418 177.584 -0.175 0.000 1.035 219 A CA -0.378 51.581 52.037 -0.128 0.000 0.755 219 A CB -0.784 18.107 19.000 -0.181 0.000 0.954 219 A HN 0.504 nan 8.150 nan 0.000 0.511 220 P HA 0.159 nan 4.420 nan 0.000 0.274 220 P C -2.067 175.116 177.300 -0.196 0.000 1.256 220 P CA -1.350 61.648 63.100 -0.169 0.000 0.795 220 P CB 0.251 31.858 31.700 -0.155 0.000 1.038 221 P HA -0.136 nan 4.420 nan 0.000 0.218 221 P C 1.025 178.264 177.300 -0.102 0.000 1.149 221 P CA 1.513 64.552 63.100 -0.101 0.000 0.817 221 P CB 0.082 31.749 31.700 -0.056 0.000 0.785 222 E N 0.541 120.681 120.200 -0.099 0.000 2.265 222 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 222 E C 1.156 177.704 176.600 -0.087 0.000 0.996 222 E CA 0.587 56.959 56.400 -0.046 0.000 0.832 222 E CB -0.775 28.937 29.700 0.021 0.000 0.756 222 E HN 0.301 nan 8.360 nan 0.000 0.491 223 A N 1.833 124.462 122.820 -0.318 0.000 2.388 223 A HA 0.306 4.625 4.320 -0.000 0.000 0.257 223 A C -2.321 175.200 177.584 -0.106 0.000 1.095 223 A CA -1.420 50.373 52.037 -0.406 0.000 0.791 223 A CB 0.088 18.649 19.000 -0.732 0.000 1.029 223 A HN -0.113 nan 8.150 nan 0.000 0.489 224 P HA 0.033 nan 4.420 nan 0.000 0.267 224 P C 0.873 178.219 177.300 0.077 0.000 1.205 224 P CA -0.085 63.060 63.100 0.075 0.000 0.765 224 P CB 0.878 32.647 31.700 0.114 0.000 0.828 225 V N 3.226 123.152 119.914 0.020 0.000 3.141 225 V HA -0.079 4.041 4.120 -0.000 0.000 0.265 225 V C 0.577 176.699 176.094 0.046 0.000 1.126 225 V CA 1.646 63.913 62.300 -0.055 0.000 1.141 225 V CB -0.775 31.025 31.823 -0.038 0.000 0.743 225 V HN 0.557 nan 8.190 nan 0.000 0.492 226 T N 0.310 114.953 114.554 0.149 0.000 2.856 226 T HA 0.446 4.796 4.350 -0.000 0.000 0.306 226 T C 1.201 175.993 174.700 0.152 0.000 1.062 226 T CA 0.643 62.849 62.100 0.176 0.000 1.083 226 T CB 0.907 69.848 68.868 0.121 0.000 0.984 226 T HN 0.773 nan 8.240 nan 0.000 0.542 227 G N 0.920 109.764 108.800 0.072 0.000 2.579 227 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.222 227 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.222 227 G C -0.149 174.644 174.900 -0.178 0.000 1.201 227 G CA -0.262 44.780 45.100 -0.097 0.000 0.710 227 G HN 0.696 nan 8.290 nan 0.000 0.516 228 Y N 1.064 121.285 120.300 -0.132 0.000 2.377 228 Y HA 0.661 5.211 4.550 -0.000 0.000 0.330 228 Y C 1.875 177.717 175.900 -0.097 0.000 1.108 228 Y CA -0.042 57.968 58.100 -0.149 0.000 1.308 228 Y CB 0.915 39.301 38.460 -0.125 0.000 1.216 228 Y HN 0.139 nan 8.280 nan 0.000 0.518 229 M N 1.546 121.211 119.600 0.108 0.000 2.514 229 M HA 0.066 4.546 4.480 -0.000 0.000 0.258 229 M C -0.289 175.808 176.300 -0.339 0.000 1.119 229 M CA 1.090 56.319 55.300 -0.118 0.000 1.111 229 M CB 0.254 32.636 32.600 -0.364 0.000 1.390 229 M HN 0.609 nan 8.290 nan 0.000 0.475 230 F N 0.124 120.353 119.950 0.464 0.000 2.810 230 F HA 0.473 5.000 4.527 -0.001 0.000 0.353 230 F C 0.900 176.917 175.800 0.361 0.000 1.227 230 F CA -0.482 57.746 58.000 0.380 0.000 1.210 230 F CB 0.030 39.183 39.000 0.255 0.000 1.039 230 F HN 0.160 nan 8.300 nan 0.000 0.509 231 G N 1.036 110.027 108.800 0.318 0.000 2.860 231 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.553 231 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.553 231 G C -0.403 174.536 174.900 0.064 0.000 1.439 231 G CA -1.194 43.983 45.100 0.128 0.000 0.879 231 G HN 0.047 nan 8.290 nan 0.000 0.545 232 K N 0.851 121.130 120.400 -0.201 0.000 2.491 232 K HA 0.505 4.825 4.320 -0.000 0.000 0.279 232 K C 0.838 177.403 176.600 -0.058 0.000 1.026 232 K CA 1.122 57.229 56.287 -0.300 0.000 1.070 232 K CB 0.229 32.570 32.500 -0.265 0.000 0.887 232 K HN 1.953 nan 8.250 nan 0.000 0.481 233 G N 1.578 110.378 108.800 -0.001 0.000 2.322 233 G HA2 0.282 4.241 3.960 -0.000 0.000 0.295 233 G HA3 0.282 4.241 3.960 -0.000 0.000 0.295 233 G C -1.285 173.642 174.900 0.046 0.000 1.369 233 G CA -1.070 43.923 45.100 -0.177 0.000 0.821 233 G HN 0.377 nan 8.290 nan 0.000 0.536 234 I N 0.833 121.339 120.570 -0.107 0.000 2.315 234 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 234 I C -0.809 175.279 176.117 -0.047 0.000 1.006 234 I CA -0.632 60.642 61.300 -0.044 0.000 1.265 234 I CB 0.972 38.930 38.000 -0.070 0.000 1.387 234 I HN 0.295 nan 8.210 nan 0.000 0.475 235 Y N 5.868 126.021 120.300 -0.244 0.000 2.387 235 Y HA 0.617 5.166 4.550 -0.000 0.000 0.336 235 Y C -0.223 175.519 175.900 -0.264 0.000 1.067 235 Y CA -0.705 57.344 58.100 -0.085 0.000 1.114 235 Y CB 1.202 39.659 38.460 -0.005 0.000 1.208 235 Y HN 0.338 nan 8.280 nan 0.000 0.458 236 F N -0.212 119.925 119.950 0.312 0.000 2.953 236 F HA 0.911 5.437 4.527 -0.001 0.000 0.360 236 F C -0.124 175.914 175.800 0.396 0.000 1.249 236 F CA -1.015 57.178 58.000 0.321 0.000 1.063 236 F CB 0.977 40.084 39.000 0.178 0.000 1.500 236 F HN 0.475 nan 8.300 nan 0.000 0.517 237 A N -0.176 123.029 122.820 0.641 0.000 2.540 237 A HA 0.521 4.841 4.320 -0.000 0.000 0.291 237 A C -1.595 176.317 177.584 0.547 0.000 1.083 237 A CA -0.193 52.192 52.037 0.580 0.000 0.650 237 A CB 0.739 20.010 19.000 0.451 0.000 1.292 237 A HN 0.766 nan 8.150 nan 0.000 0.435 238 D N -1.428 119.293 120.400 0.535 0.000 2.500 238 D HA 0.359 4.999 4.640 -0.000 0.000 0.218 238 D C 0.044 176.650 176.300 0.510 0.000 1.140 238 D CA 0.130 54.461 54.000 0.551 0.000 0.830 238 D CB 0.235 41.303 40.800 0.446 0.000 1.055 238 D HN 0.238 nan 8.370 nan 0.000 0.512 239 M N 1.420 121.198 119.600 0.296 0.000 2.055 239 M HA 0.217 4.696 4.480 -0.000 0.000 0.346 239 M C 0.729 176.875 176.300 -0.258 0.000 1.074 239 M CA -0.641 54.667 55.300 0.012 0.000 1.009 239 M CB 1.762 34.278 32.600 -0.141 0.000 1.423 239 M HN -0.067 nan 8.290 nan 0.000 0.410 240 V N 2.616 122.170 119.914 -0.600 0.000 2.660 240 V HA -0.209 3.911 4.120 -0.000 0.000 0.257 240 V C 1.668 177.437 176.094 -0.542 0.000 1.088 240 V CA 2.632 64.249 62.300 -1.138 0.000 1.106 240 V CB -0.204 30.742 31.823 -1.461 0.000 0.686 240 V HN 1.033 nan 8.190 nan 0.000 0.481 241 S N -1.021 114.471 115.700 -0.346 0.000 2.607 241 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 241 S C 1.666 176.109 174.600 -0.261 0.000 0.969 241 S CA 0.852 58.947 58.200 -0.176 0.000 0.927 241 S CB -0.014 63.102 63.200 -0.140 0.000 0.772 241 S HN 0.613 nan 8.310 nan 0.000 0.533 242 K N 1.719 121.900 120.400 -0.364 0.000 2.276 242 K HA 0.336 4.656 4.320 -0.000 0.000 0.198 242 K C 1.835 178.491 176.600 0.093 0.000 1.052 242 K CA 0.947 57.097 56.287 -0.228 0.000 0.984 242 K CB -0.496 31.859 32.500 -0.242 0.000 0.836 242 K HN 0.242 nan 8.250 nan 0.000 0.490 243 S N 0.387 116.145 115.700 0.096 0.000 2.458 243 S HA 0.143 4.613 4.470 -0.000 0.000 0.223 243 S C 1.860 176.580 174.600 0.200 0.000 1.019 243 S CA 0.565 58.923 58.200 0.264 0.000 0.937 243 S CB -0.002 63.333 63.200 0.225 0.000 0.788 243 S HN 0.449 nan 8.310 nan 0.000 0.511 244 A N 2.873 125.732 122.820 0.066 0.000 1.940 244 A HA -0.161 4.158 4.320 -0.000 0.000 0.219 244 A C 1.605 179.224 177.584 0.058 0.000 1.176 244 A CA 1.458 53.575 52.037 0.133 0.000 0.631 244 A CB -0.859 18.223 19.000 0.136 0.000 0.814 244 A HN 0.638 nan 8.150 nan 0.000 0.446 245 N N -1.791 116.872 118.700 -0.062 0.000 2.626 245 N HA -0.091 4.649 4.740 -0.000 0.000 0.193 245 N C 0.103 175.264 175.510 -0.581 0.000 1.213 245 N CA 0.620 53.485 53.050 -0.308 0.000 0.914 245 N CB -0.123 38.141 38.487 -0.371 0.000 0.994 245 N HN 0.655 nan 8.380 nan 0.000 0.447 246 Y N -1.541 118.738 120.300 -0.035 0.000 2.500 246 Y HA 0.221 4.771 4.550 -0.000 0.000 0.246 246 Y C 1.526 177.600 175.900 0.290 0.000 1.146 246 Y CA -0.653 57.497 58.100 0.083 0.000 1.230 246 Y CB 0.097 38.591 38.460 0.058 0.000 1.214 246 Y HN 0.130 nan 8.280 nan 0.000 0.526 247 C N -0.948 118.483 119.300 0.218 0.000 2.539 247 C HA 0.011 4.471 4.460 -0.000 0.000 0.268 247 C C 0.423 175.494 174.990 0.135 0.000 1.395 247 C CA 0.286 59.400 59.018 0.159 0.000 1.757 247 C CB -1.620 26.131 27.740 0.017 0.000 1.851 247 C HN 0.651 nan 8.230 nan 0.000 0.545 248 H N 1.417 120.409 119.070 -0.131 0.000 2.626 248 H HA -0.148 4.408 4.556 -0.000 0.000 0.317 248 H C 0.736 175.945 175.328 -0.200 0.000 1.140 248 H CA 1.049 57.017 56.048 -0.134 0.000 1.134 248 H CB -1.938 27.790 29.762 -0.057 0.000 1.486 248 H HN 0.652 nan 8.280 nan 0.000 0.417 249 T N -2.654 111.726 114.554 -0.289 0.000 2.862 249 T HA 0.765 5.115 4.350 -0.000 0.000 0.276 249 T C 0.772 175.353 174.700 -0.199 0.000 0.974 249 T CA -0.204 61.700 62.100 -0.328 0.000 0.966 249 T CB 2.798 71.236 68.868 -0.717 0.000 1.072 249 T HN 0.584 nan 8.240 nan 0.000 0.538 250 S N -0.712 114.877 115.700 -0.186 0.000 2.727 250 S HA 0.334 4.803 4.470 -0.000 0.000 0.278 250 S C 0.762 175.038 174.600 -0.541 0.000 1.186 250 S CA -0.913 57.036 58.200 -0.418 0.000 0.836 250 S CB 1.268 64.281 63.200 -0.312 0.000 1.186 250 S HN 0.553 nan 8.310 nan 0.000 0.499 251 Q N 0.381 119.713 119.800 -0.781 0.000 2.181 251 Q HA -0.046 4.294 4.340 -0.000 0.000 0.205 251 Q C 1.871 177.755 176.000 -0.194 0.000 0.980 251 Q CA 2.324 57.844 55.803 -0.471 0.000 0.862 251 Q CB -1.021 27.488 28.738 -0.383 0.000 0.905 251 Q HN 0.927 nan 8.270 nan 0.000 0.429 252 G N -0.224 108.466 108.800 -0.182 0.000 2.453 252 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.215 252 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.215 252 G C 0.241 175.098 174.900 -0.073 0.000 1.147 252 G CA 0.185 45.222 45.100 -0.104 0.000 0.802 252 G HN 0.214 nan 8.290 nan 0.000 0.535 253 D N 0.447 120.794 120.400 -0.088 0.000 2.517 253 D HA 0.187 4.827 4.640 -0.000 0.000 0.301 253 D C -1.662 174.619 176.300 -0.031 0.000 1.202 253 D CA -1.136 52.830 54.000 -0.056 0.000 0.910 253 D CB 1.898 42.654 40.800 -0.073 0.000 1.021 253 D HN 0.177 nan 8.370 nan 0.000 0.499 254 P HA -0.051 nan 4.420 nan 0.000 0.221 254 P C 0.976 178.384 177.300 0.181 0.000 1.150 254 P CA 0.231 63.434 63.100 0.171 0.000 0.800 254 P CB 1.203 33.014 31.700 0.185 0.000 0.787 255 I N 0.428 121.054 120.570 0.093 0.000 2.352 255 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 255 I C -0.212 175.937 176.117 0.053 0.000 1.036 255 I CA -0.224 61.131 61.300 0.092 0.000 1.336 255 I CB 0.471 38.498 38.000 0.045 0.000 1.407 255 I HN -0.098 nan 8.210 nan 0.000 0.497 256 G N 7.229 116.103 108.800 0.124 0.000 2.642 256 G HA2 0.629 4.589 3.960 -0.000 0.000 0.293 256 G HA3 0.629 4.589 3.960 -0.000 0.000 0.293 256 G C -1.488 173.430 174.900 0.030 0.000 1.341 256 G CA -0.780 44.355 45.100 0.058 0.000 0.916 256 G HN 0.560 nan 8.290 nan 0.000 0.474 257 L N 0.193 121.339 121.223 -0.128 0.000 2.322 257 L HA 0.760 5.100 4.340 -0.000 0.000 0.269 257 L C -0.433 176.449 176.870 0.020 0.000 1.012 257 L CA -0.987 53.679 54.840 -0.290 0.000 0.815 257 L CB 2.169 43.562 42.059 -1.109 0.000 1.295 257 L HN 0.471 nan 8.230 nan 0.000 0.438 258 I N 1.047 121.745 120.570 0.214 0.000 2.841 258 I HA 0.428 4.598 4.170 -0.000 0.000 0.298 258 I C -1.527 174.924 176.117 0.556 0.000 1.304 258 I CA -0.467 61.108 61.300 0.458 0.000 1.019 258 I CB 2.374 40.570 38.000 0.325 0.000 1.282 258 I HN 0.464 nan 8.210 nan 0.000 0.432 259 L N 6.273 127.845 121.223 0.582 0.000 2.332 259 L HA 0.578 4.917 4.340 -0.000 0.000 0.269 259 L C -1.000 176.121 176.870 0.418 0.000 1.016 259 L CA -0.898 54.235 54.840 0.489 0.000 0.809 259 L CB 1.850 44.157 42.059 0.414 0.000 1.280 259 L HN 0.471 nan 8.230 nan 0.000 0.447 260 L N 1.545 122.923 121.223 0.259 0.000 2.480 260 L HA 0.406 4.746 4.340 -0.000 0.000 0.253 260 L C -0.071 176.817 176.870 0.030 0.000 1.324 260 L CA -0.286 54.597 54.840 0.071 0.000 0.916 260 L CB 1.320 43.390 42.059 0.017 0.000 1.160 260 L HN 0.654 nan 8.230 nan 0.000 0.503 261 G N 0.553 109.384 108.800 0.051 0.000 2.332 261 G HA2 0.304 4.264 3.960 -0.000 0.000 0.310 261 G HA3 0.304 4.264 3.960 -0.000 0.000 0.310 261 G C -0.565 174.175 174.900 -0.267 0.000 1.123 261 G CA -0.280 44.769 45.100 -0.085 0.000 0.873 261 G HN 0.454 nan 8.290 nan 0.000 0.460 262 E N 0.948 120.951 120.200 -0.328 0.000 2.376 262 E HA 0.275 4.625 4.350 -0.000 0.000 0.266 262 E C -0.824 175.500 176.600 -0.460 0.000 1.009 262 E CA -0.249 55.940 56.400 -0.351 0.000 0.902 262 E CB 1.263 30.787 29.700 -0.292 0.000 0.972 262 E HN 0.235 nan 8.360 nan 0.000 0.439 263 V N 3.814 123.495 119.914 -0.388 0.000 2.577 263 V HA 0.581 4.701 4.120 -0.000 0.000 0.303 263 V C -0.900 175.112 176.094 -0.138 0.000 1.042 263 V CA -0.375 61.716 62.300 -0.349 0.000 0.872 263 V CB 1.523 32.926 31.823 -0.700 0.000 0.998 263 V HN 0.775 nan 8.190 nan 0.000 0.423 264 A N 6.866 129.718 122.820 0.054 0.000 2.527 264 A HA 0.517 4.837 4.320 -0.000 0.000 0.313 264 A C 0.705 178.247 177.584 -0.070 0.000 1.410 264 A CA -0.245 51.795 52.037 0.005 0.000 1.060 264 A CB 0.038 19.055 19.000 0.028 0.000 1.137 264 A HN 0.999 nan 8.150 nan 0.000 0.542 265 L N 2.876 124.042 121.223 -0.095 0.000 2.162 265 L HA 0.191 4.531 4.340 -0.000 0.000 0.205 265 L C 1.912 178.763 176.870 -0.032 0.000 1.086 265 L CA 0.878 55.688 54.840 -0.049 0.000 0.778 265 L CB -0.911 41.135 42.059 -0.022 0.000 0.928 265 L HN 0.968 nan 8.230 nan 0.000 0.446 266 G N 0.653 109.359 108.800 -0.157 0.000 2.566 266 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 266 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 266 G C -0.070 174.735 174.900 -0.158 0.000 1.225 266 G CA -0.162 44.780 45.100 -0.263 0.000 0.966 266 G HN 0.327 nan 8.290 nan 0.000 0.560 267 N N 1.566 120.323 118.700 0.096 0.000 2.416 267 N HA 0.287 5.026 4.740 -0.000 0.000 0.265 267 N C 0.660 176.206 175.510 0.059 0.000 1.195 267 N CA 0.460 53.569 53.050 0.098 0.000 0.943 267 N CB 0.370 38.919 38.487 0.103 0.000 1.115 267 N HN 0.432 nan 8.380 nan 0.000 0.481 268 M N 1.674 121.316 119.600 0.069 0.000 2.255 268 M HA 0.082 4.561 4.480 -0.000 0.000 0.336 268 M C -0.070 176.301 176.300 0.119 0.000 1.135 268 M CA -0.357 54.991 55.300 0.080 0.000 1.145 268 M CB 0.708 33.348 32.600 0.066 0.000 1.473 268 M HN 0.386 nan 8.290 nan 0.000 0.462 269 Y N 2.262 122.530 120.300 -0.052 0.000 2.958 269 Y HA 0.259 4.809 4.550 -0.000 0.000 0.336 269 Y C -0.521 175.333 175.900 -0.077 0.000 1.160 269 Y CA -1.051 57.014 58.100 -0.058 0.000 1.292 269 Y CB -0.142 38.281 38.460 -0.061 0.000 1.306 269 Y HN 0.584 nan 8.280 nan 0.000 0.547 270 E N 4.891 124.993 120.200 -0.164 0.000 2.694 270 E HA 0.082 4.432 4.350 -0.000 0.000 0.250 270 E C -0.896 175.491 176.600 -0.354 0.000 0.963 270 E CA 0.618 56.879 56.400 -0.232 0.000 0.949 270 E CB 0.580 30.202 29.700 -0.130 0.000 0.911 270 E HN 0.553 nan 8.360 nan 0.000 0.500 271 L N 2.969 124.013 121.223 -0.297 0.000 2.388 271 L HA 0.311 4.651 4.340 -0.000 0.000 0.264 271 L C 0.727 177.542 176.870 -0.092 0.000 0.998 271 L CA -0.720 53.999 54.840 -0.201 0.000 0.817 271 L CB 1.819 43.820 42.059 -0.097 0.000 1.338 271 L HN 0.421 nan 8.230 nan 0.000 0.414 272 K N -0.200 120.124 120.400 -0.125 0.000 2.367 272 K HA 0.246 4.566 4.320 -0.000 0.000 0.195 272 K C -0.093 176.269 176.600 -0.397 0.000 1.060 272 K CA 0.122 56.243 56.287 -0.277 0.000 1.022 272 K CB 0.514 32.759 32.500 -0.426 0.000 0.894 272 K HN 0.420 nan 8.250 nan 0.000 0.540 273 H N -0.732 118.405 119.070 0.110 0.000 2.834 273 H HA 0.410 4.965 4.556 -0.001 0.000 0.369 273 H C -0.628 174.743 175.328 0.072 0.000 1.174 273 H CA -1.296 54.798 56.048 0.076 0.000 1.165 273 H CB 1.450 31.231 29.762 0.032 0.000 1.820 273 H HN 0.032 nan 8.280 nan 0.000 0.558 274 A N 0.873 123.737 122.820 0.073 0.000 2.520 274 A HA 0.315 4.634 4.320 -0.000 0.000 0.235 274 A C 0.398 177.971 177.584 -0.018 0.000 1.065 274 A CA 0.516 52.450 52.037 -0.172 0.000 0.764 274 A CB 0.106 19.024 19.000 -0.136 0.000 1.002 274 A HN 0.507 nan 8.150 nan 0.000 0.502 275 S N 1.737 117.453 115.700 0.026 0.000 2.417 275 S HA 0.245 4.715 4.470 -0.000 0.000 0.189 275 S C -0.675 174.119 174.600 0.323 0.000 1.005 275 S CA -0.560 57.745 58.200 0.175 0.000 1.116 275 S CB -0.429 62.925 63.200 0.257 0.000 1.343 275 S HN 0.825 nan 8.310 nan 0.000 0.406 276 H N 4.483 123.623 119.070 0.118 0.000 3.070 276 H HA 0.251 4.807 4.556 -0.001 0.000 0.313 276 H C 1.099 176.516 175.328 0.150 0.000 0.997 276 H CA 0.773 56.909 56.048 0.146 0.000 1.438 276 H CB 0.430 30.250 29.762 0.097 0.000 1.455 276 H HN 0.704 nan 8.280 nan 0.000 0.575 277 I N -1.107 119.636 120.570 0.288 0.000 2.794 277 I HA 0.270 4.440 4.170 -0.000 0.000 0.300 277 I C 0.671 176.833 176.117 0.075 0.000 0.625 277 I CA -0.518 60.879 61.300 0.161 0.000 3.000 277 I CB 0.404 38.492 38.000 0.146 0.000 1.552 277 I HN 0.521 nan 8.210 nan 0.000 0.526 278 S N 1.746 117.416 115.700 -0.051 0.000 3.536 278 S HA -0.083 4.387 4.470 -0.000 0.000 0.281 278 S C -0.201 174.253 174.600 -0.243 0.000 1.248 278 S CA 0.838 58.921 58.200 -0.194 0.000 0.809 278 S CB -1.175 62.056 63.200 0.052 0.000 0.997 278 S HN 0.877 nan 8.310 nan 0.000 0.641 279 K N 1.056 121.297 120.400 -0.264 0.000 3.439 279 K HA 0.329 4.648 4.320 -0.000 0.000 0.170 279 K C -0.303 176.155 176.600 -0.237 0.000 1.035 279 K CA -0.640 55.528 56.287 -0.198 0.000 0.794 279 K CB -0.754 31.682 32.500 -0.107 0.000 0.795 279 K HN 0.281 nan 8.250 nan 0.000 0.519 280 L N 1.991 123.012 121.223 -0.337 0.000 2.640 280 L HA 0.013 4.353 4.340 -0.000 0.000 0.300 280 L C -1.840 174.831 176.870 -0.332 0.000 1.259 280 L CA 0.072 54.695 54.840 -0.361 0.000 0.879 280 L CB -0.768 41.097 42.059 -0.323 0.000 1.125 280 L HN 0.256 nan 8.230 nan 0.000 0.507 281 P HA -0.010 nan 4.420 nan 0.000 0.267 281 P C -0.753 176.398 177.300 -0.248 0.000 1.201 281 P CA -0.231 62.663 63.100 -0.345 0.000 0.775 281 P CB 0.321 31.743 31.700 -0.463 0.000 0.854 282 K N 2.471 122.770 120.400 -0.168 0.000 2.250 282 K HA 0.219 4.539 4.320 -0.000 0.000 0.277 282 K C 1.282 177.801 176.600 -0.136 0.000 1.091 282 K CA 0.939 57.152 56.287 -0.124 0.000 1.046 282 K CB -1.046 31.407 32.500 -0.078 0.000 0.982 282 K HN 0.851 nan 8.250 nan 0.000 0.429 283 G N 2.277 110.962 108.800 -0.191 0.000 3.006 283 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.195 283 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.195 283 G C -0.065 174.570 174.900 -0.441 0.000 1.034 283 G CA -0.573 44.396 45.100 -0.219 0.000 0.807 283 G HN 0.344 nan 8.290 nan 0.000 0.469 284 K N 0.586 120.741 120.400 -0.410 0.000 2.107 284 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 284 K C 0.330 176.577 176.600 -0.589 0.000 1.012 284 K CA -0.235 55.811 56.287 -0.402 0.000 0.920 284 K CB 0.561 32.918 32.500 -0.239 0.000 1.033 284 K HN 0.410 nan 8.250 nan 0.000 0.478 285 H N -1.788 117.284 119.070 0.003 0.000 3.540 285 H HA 0.153 4.709 4.556 -0.001 0.000 0.259 285 H C -0.144 175.202 175.328 0.029 0.000 1.197 285 H CA -0.085 55.966 56.048 0.004 0.000 1.136 285 H CB 0.815 30.581 29.762 0.007 0.000 1.605 285 H HN 0.638 nan 8.280 nan 0.000 0.657 286 S N -0.439 115.340 115.700 0.132 0.000 2.615 286 S HA 0.523 4.993 4.470 -0.000 0.000 0.268 286 S C -1.140 173.544 174.600 0.140 0.000 1.146 286 S CA -0.790 57.506 58.200 0.160 0.000 0.818 286 S CB 2.271 65.542 63.200 0.118 0.000 1.111 286 S HN -0.106 nan 8.310 nan 0.000 0.465 287 V N 1.083 121.062 119.914 0.110 0.000 2.715 287 V HA 0.743 4.863 4.120 -0.000 0.000 0.310 287 V C -0.477 175.479 176.094 -0.230 0.000 1.054 287 V CA -0.651 61.624 62.300 -0.042 0.000 0.928 287 V CB 1.879 33.643 31.823 -0.098 0.000 1.007 287 V HN 0.993 nan 8.190 nan 0.000 0.437 288 K N 2.370 122.571 120.400 -0.330 0.000 2.579 288 K HA 0.576 4.896 4.320 -0.000 0.000 0.250 288 K C -0.048 176.288 176.600 -0.440 0.000 0.952 288 K CA -0.443 55.580 56.287 -0.441 0.000 0.857 288 K CB 1.468 33.747 32.500 -0.368 0.000 1.123 288 K HN 0.926 nan 8.250 nan 0.000 0.433 289 G N 5.509 114.052 108.800 -0.428 0.000 2.394 289 G HA2 0.228 4.187 3.960 -0.000 0.000 0.298 289 G HA3 0.228 4.187 3.960 -0.000 0.000 0.298 289 G C 0.108 174.961 174.900 -0.078 0.000 1.087 289 G CA -0.558 44.459 45.100 -0.139 0.000 1.035 289 G HN 0.582 nan 8.290 nan 0.000 0.420 290 L N 2.375 123.546 121.223 -0.087 0.000 2.559 290 L HA 0.291 4.631 4.340 -0.000 0.000 0.274 290 L C 1.223 178.080 176.870 -0.022 0.000 1.205 290 L CA 0.006 54.804 54.840 -0.070 0.000 0.907 290 L CB 0.327 42.336 42.059 -0.083 0.000 1.153 290 L HN 0.520 nan 8.230 nan 0.000 0.490 291 G N 2.187 110.986 108.800 -0.002 0.000 2.568 291 G HA2 0.377 4.337 3.960 -0.000 0.000 0.313 291 G HA3 0.377 4.337 3.960 -0.000 0.000 0.313 291 G C 0.270 175.158 174.900 -0.019 0.000 1.227 291 G CA -0.611 44.495 45.100 0.010 0.000 0.979 291 G HN 0.652 nan 8.290 nan 0.000 0.486 292 K N -0.821 119.544 120.400 -0.058 0.000 2.097 292 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 292 K C 0.668 177.231 176.600 -0.061 0.000 1.050 292 K CA 1.009 57.256 56.287 -0.068 0.000 0.938 292 K CB -0.022 32.419 32.500 -0.098 0.000 0.718 292 K HN 0.398 nan 8.250 nan 0.000 0.442 293 T N 0.154 114.660 114.554 -0.080 0.000 2.888 293 T HA 0.308 4.657 4.350 -0.000 0.000 0.284 293 T C -0.442 174.311 174.700 0.088 0.000 1.017 293 T CA -0.522 61.566 62.100 -0.020 0.000 1.022 293 T CB 2.093 70.915 68.868 -0.078 0.000 1.013 293 T HN -0.019 nan 8.240 nan 0.000 0.465 294 T N 2.294 116.913 114.554 0.108 0.000 2.942 294 T HA 0.493 4.842 4.350 -0.000 0.000 0.327 294 T C -3.048 171.739 174.700 0.145 0.000 1.360 294 T CA -1.673 60.517 62.100 0.149 0.000 1.055 294 T CB 1.488 70.427 68.868 0.118 0.000 1.261 294 T HN 0.171 nan 8.240 nan 0.000 0.485 295 P HA 0.162 nan 4.420 nan 0.000 0.264 295 P C -0.729 176.643 177.300 0.121 0.000 1.193 295 P CA -0.036 63.165 63.100 0.169 0.000 0.763 295 P CB 0.196 32.030 31.700 0.223 0.000 0.810 296 D N 5.771 126.230 120.400 0.098 0.000 2.433 296 D HA -0.068 4.572 4.640 -0.000 0.000 0.274 296 D C -0.865 175.474 176.300 0.065 0.000 1.344 296 D CA -0.976 53.067 54.000 0.071 0.000 0.989 296 D CB 0.328 41.164 40.800 0.060 0.000 1.116 296 D HN 0.267 nan 8.370 nan 0.000 0.533 297 P HA -0.217 nan 4.420 nan 0.000 0.219 297 P C 1.085 178.407 177.300 0.037 0.000 1.146 297 P CA 1.020 64.151 63.100 0.051 0.000 0.808 297 P CB 0.052 31.782 31.700 0.051 0.000 0.779 298 S N -0.093 115.627 115.700 0.033 0.000 2.428 298 S HA 0.078 4.548 4.470 -0.000 0.000 0.230 298 S C 1.979 176.592 174.600 0.023 0.000 1.014 298 S CA 0.726 58.941 58.200 0.025 0.000 0.957 298 S CB -1.001 62.213 63.200 0.024 0.000 0.784 298 S HN 0.155 nan 8.310 nan 0.000 0.499 299 A N 1.225 124.062 122.820 0.029 0.000 2.415 299 A HA 0.354 4.674 4.320 -0.000 0.000 0.248 299 A C 0.314 177.910 177.584 0.019 0.000 1.299 299 A CA -0.669 51.384 52.037 0.026 0.000 0.899 299 A CB -0.555 18.467 19.000 0.037 0.000 0.997 299 A HN 0.608 nan 8.150 nan 0.000 0.506 300 N N -0.200 118.508 118.700 0.013 0.000 2.530 300 N HA 0.437 5.177 4.740 -0.000 0.000 0.273 300 N C -1.134 174.362 175.510 -0.024 0.000 1.173 300 N CA -0.170 52.876 53.050 -0.008 0.000 0.967 300 N CB 0.850 39.337 38.487 -0.000 0.000 1.109 300 N HN 0.141 nan 8.380 nan 0.000 0.453 301 I N 0.374 120.912 120.570 -0.053 0.000 2.846 301 I HA 0.341 4.510 4.170 -0.000 0.000 0.307 301 I C -0.123 175.953 176.117 -0.068 0.000 1.053 301 I CA -0.432 60.837 61.300 -0.053 0.000 1.050 301 I CB 2.013 39.980 38.000 -0.056 0.000 1.239 301 I HN 0.335 nan 8.210 nan 0.000 0.439 302 S N 5.439 121.109 115.700 -0.049 0.000 2.619 302 S HA 0.838 5.308 4.470 -0.000 0.000 0.280 302 S C -1.552 173.027 174.600 -0.036 0.000 1.150 302 S CA -0.664 57.507 58.200 -0.049 0.000 0.978 302 S CB 0.608 63.788 63.200 -0.034 0.000 1.041 302 S HN 0.480 nan 8.310 nan 0.000 0.485 303 L N 2.629 123.830 121.223 -0.037 0.000 2.401 303 L HA 0.743 5.083 4.340 -0.000 0.000 0.266 303 L C 0.130 176.991 176.870 -0.015 0.000 0.991 303 L CA -0.429 54.398 54.840 -0.021 0.000 0.818 303 L CB 0.571 42.620 42.059 -0.017 0.000 1.321 303 L HN 0.822 nan 8.230 nan 0.000 0.413 304 D N 1.986 122.383 120.400 -0.006 0.000 2.983 304 D HA -0.181 4.459 4.640 -0.000 0.000 0.225 304 D C 1.255 177.553 176.300 -0.004 0.000 1.174 304 D CA 2.323 56.322 54.000 -0.002 0.000 0.831 304 D CB -0.794 40.007 40.800 0.002 0.000 1.104 304 D HN 1.523 nan 8.370 nan 0.000 0.421 305 G N -2.505 106.290 108.800 -0.008 0.000 2.241 305 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 305 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 305 G C 0.370 175.261 174.900 -0.016 0.000 0.998 305 G CA 0.300 45.396 45.100 -0.006 0.000 0.621 305 G HN 0.926 nan 8.290 nan 0.000 0.519 306 V N 1.994 121.894 119.914 -0.025 0.000 2.530 306 V HA 0.439 4.559 4.120 -0.000 0.000 0.282 306 V C 0.160 176.211 176.094 -0.071 0.000 1.048 306 V CA -0.220 62.051 62.300 -0.048 0.000 0.997 306 V CB 1.346 33.137 31.823 -0.053 0.000 0.987 306 V HN 0.330 nan 8.190 nan 0.000 0.477 307 D N 3.355 123.701 120.400 -0.091 0.000 2.256 307 D HA 0.463 5.103 4.640 -0.000 0.000 0.250 307 D C -0.500 175.700 176.300 -0.167 0.000 1.093 307 D CA -0.059 53.877 54.000 -0.105 0.000 0.882 307 D CB 1.651 42.400 40.800 -0.085 0.000 1.185 307 D HN 0.294 nan 8.370 nan 0.000 0.437 308 V N 4.359 124.156 119.914 -0.196 0.000 2.340 308 V HA 0.264 4.384 4.120 -0.000 0.000 0.277 308 V C -2.087 173.805 176.094 -0.336 0.000 1.017 308 V CA -1.378 60.711 62.300 -0.351 0.000 0.820 308 V CB 1.521 33.116 31.823 -0.380 0.000 1.028 308 V HN 0.514 nan 8.190 nan 0.000 0.436 309 P HA 0.057 nan 4.420 nan 0.000 0.231 309 P C 0.273 177.577 177.300 0.007 0.000 1.756 309 P CA -0.195 62.869 63.100 -0.061 0.000 0.990 309 P CB 0.078 31.823 31.700 0.075 0.000 1.973 310 L N -1.196 119.948 121.223 -0.132 0.000 2.862 310 L HA 0.487 4.827 4.340 -0.000 0.000 0.240 310 L C 0.732 177.700 176.870 0.164 0.000 1.283 310 L CA -0.468 54.432 54.840 0.101 0.000 1.117 310 L CB -0.909 41.130 42.059 -0.033 0.000 1.444 310 L HN -0.070 nan 8.230 nan 0.000 0.456 311 G N -0.693 108.198 108.800 0.151 0.000 2.400 311 G HA2 0.395 4.354 3.960 -0.000 0.000 0.301 311 G HA3 0.395 4.354 3.960 -0.000 0.000 0.301 311 G C -0.214 174.770 174.900 0.139 0.000 1.154 311 G CA -0.145 45.027 45.100 0.119 0.000 0.852 311 G HN 0.297 nan 8.290 nan 0.000 0.511 312 T N 0.142 114.757 114.554 0.103 0.000 2.946 312 T HA 0.363 4.713 4.350 -0.000 0.000 0.311 312 T C 1.151 175.904 174.700 0.088 0.000 1.063 312 T CA 0.348 62.502 62.100 0.090 0.000 1.139 312 T CB 0.198 69.102 68.868 0.060 0.000 0.994 312 T HN 0.844 nan 8.240 nan 0.000 0.547 313 G N 4.436 113.286 108.800 0.084 0.000 2.313 313 G HA2 0.496 4.456 3.960 -0.000 0.000 0.250 313 G HA3 0.496 4.456 3.960 -0.000 0.000 0.250 313 G C 0.039 174.971 174.900 0.053 0.000 1.281 313 G CA -0.267 44.884 45.100 0.084 0.000 0.917 313 G HN 1.100 nan 8.290 nan 0.000 0.501 314 I N -0.965 119.637 120.570 0.054 0.000 3.343 314 I HA 0.721 4.890 4.170 -0.000 0.000 0.315 314 I C -0.111 176.019 176.117 0.021 0.000 1.153 314 I CA -1.262 60.056 61.300 0.031 0.000 0.952 314 I CB 1.932 39.952 38.000 0.033 0.000 1.287 314 I HN 0.393 nan 8.210 nan 0.000 0.472 315 S N 1.533 117.237 115.700 0.007 0.000 2.548 315 S HA 0.389 4.859 4.470 -0.000 0.000 0.277 315 S C 0.142 174.747 174.600 0.008 0.000 1.315 315 S CA -0.163 58.036 58.200 -0.003 0.000 1.050 315 S CB 0.260 63.455 63.200 -0.009 0.000 0.918 315 S HN 0.828 nan 8.310 nan 0.000 0.497 316 S N 3.842 119.544 115.700 0.004 0.000 2.681 316 S HA 0.492 4.962 4.470 -0.000 0.000 0.270 316 S C 1.605 176.206 174.600 0.003 0.000 1.209 316 S CA -0.289 57.917 58.200 0.010 0.000 0.988 316 S CB 0.458 63.664 63.200 0.010 0.000 1.006 316 S HN 0.886 nan 8.310 nan 0.000 0.558 317 G N -0.045 108.758 108.800 0.004 0.000 2.476 317 G HA2 0.000 3.960 3.960 -0.000 0.000 0.218 317 G HA3 0.000 3.960 3.960 -0.000 0.000 0.218 317 G C 0.575 175.472 174.900 -0.005 0.000 1.164 317 G CA 1.226 46.327 45.100 0.001 0.000 0.768 317 G HN 1.421 nan 8.290 nan 0.000 0.560 318 V N -1.191 118.716 119.914 -0.012 0.000 2.581 318 V HA 0.648 4.768 4.120 -0.000 0.000 0.303 318 V C 0.067 176.148 176.094 -0.022 0.000 1.041 318 V CA -0.441 61.849 62.300 -0.018 0.000 0.907 318 V CB 1.816 33.623 31.823 -0.027 0.000 0.994 318 V HN 0.333 nan 8.190 nan 0.000 0.442 319 N N 0.950 119.639 118.700 -0.018 0.000 2.171 319 N HA 0.042 4.781 4.740 -0.000 0.000 0.212 319 N C 0.399 175.902 175.510 -0.013 0.000 1.184 319 N CA 0.205 53.242 53.050 -0.021 0.000 0.888 319 N CB 0.089 38.565 38.487 -0.018 0.000 1.038 319 N HN 0.801 nan 8.380 nan 0.000 0.517 320 D N 0.007 120.402 120.400 -0.008 0.000 3.008 320 D HA 0.007 4.647 4.640 -0.000 0.000 0.242 320 D C -0.493 175.806 176.300 -0.002 0.000 1.222 320 D CA 0.041 54.050 54.000 0.015 0.000 0.883 320 D CB -0.156 40.660 40.800 0.026 0.000 1.110 320 D HN 0.132 nan 8.370 nan 0.000 0.455 321 T N -1.397 113.143 114.554 -0.023 0.000 2.893 321 T HA 0.233 4.583 4.350 -0.000 0.000 0.293 321 T C 0.906 175.616 174.700 0.016 0.000 1.027 321 T CA -0.562 61.496 62.100 -0.070 0.000 0.988 321 T CB 1.771 70.577 68.868 -0.104 0.000 1.043 321 T HN -0.084 nan 8.240 nan 0.000 0.461 322 S N 2.744 118.490 115.700 0.077 0.000 2.474 322 S HA 0.062 4.532 4.470 -0.000 0.000 0.235 322 S C 0.535 175.175 174.600 0.067 0.000 0.997 322 S CA 0.540 58.798 58.200 0.097 0.000 0.949 322 S CB -0.342 62.946 63.200 0.147 0.000 0.766 322 S HN 0.501 nan 8.310 nan 0.000 0.517 323 L N 1.922 123.181 121.223 0.061 0.000 2.292 323 L HA 0.335 4.674 4.340 -0.000 0.000 0.284 323 L C 0.960 177.831 176.870 0.001 0.000 1.065 323 L CA -0.004 54.881 54.840 0.075 0.000 0.806 323 L CB 0.871 43.008 42.059 0.131 0.000 1.175 323 L HN 0.138 nan 8.230 nan 0.000 0.431 324 L N 0.007 121.191 121.223 -0.065 0.000 2.585 324 L HA 0.387 4.726 4.340 -0.000 0.000 0.226 324 L C -0.504 176.108 176.870 -0.429 0.000 1.113 324 L CA 0.147 54.819 54.840 -0.280 0.000 0.876 324 L CB 0.024 41.826 42.059 -0.428 0.000 1.072 324 L HN 0.286 nan 8.230 nan 0.000 0.468 325 Y N 0.244 120.584 120.300 0.066 0.000 2.512 325 Y HA 0.461 5.011 4.550 -0.001 0.000 0.348 325 Y C 0.275 176.243 175.900 0.113 0.000 0.990 325 Y CA -1.582 56.571 58.100 0.088 0.000 1.033 325 Y CB 0.970 39.498 38.460 0.114 0.000 1.259 325 Y HN -0.078 nan 8.280 nan 0.000 0.461 326 N N 1.694 120.572 118.700 0.296 0.000 2.260 326 N HA 0.062 4.801 4.740 -0.000 0.000 0.230 326 N C -0.656 174.964 175.510 0.184 0.000 1.323 326 N CA 0.280 53.416 53.050 0.144 0.000 0.897 326 N CB 0.462 39.029 38.487 0.134 0.000 1.146 326 N HN 0.748 nan 8.380 nan 0.000 0.460 327 E N 0.503 120.691 120.200 -0.020 0.000 2.454 327 E HA 0.136 4.486 4.350 -0.000 0.000 0.315 327 E C -1.688 174.853 176.600 -0.099 0.000 0.907 327 E CA -0.284 56.198 56.400 0.138 0.000 0.797 327 E CB 0.212 30.093 29.700 0.301 0.000 1.396 327 E HN 0.382 nan 8.360 nan 0.000 0.389 328 Y N 3.459 123.833 120.300 0.124 0.000 2.326 328 Y HA 0.496 5.046 4.550 -0.001 0.000 0.337 328 Y C 0.007 175.895 175.900 -0.019 0.000 1.023 328 Y CA -0.729 57.389 58.100 0.031 0.000 1.143 328 Y CB 0.891 39.392 38.460 0.068 0.000 1.183 328 Y HN 0.361 nan 8.280 nan 0.000 0.485 329 I N 4.126 124.648 120.570 -0.081 0.000 2.436 329 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 329 I C -0.654 175.341 176.117 -0.204 0.000 1.010 329 I CA -0.945 60.151 61.300 -0.341 0.000 1.098 329 I CB 1.811 39.363 38.000 -0.746 0.000 1.266 329 I HN 0.385 nan 8.210 nan 0.000 0.434 330 V N 3.025 122.816 119.914 -0.206 0.000 2.628 330 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 330 V C -0.801 175.147 176.094 -0.243 0.000 1.045 330 V CA -0.466 61.787 62.300 -0.079 0.000 0.905 330 V CB 1.498 33.319 31.823 -0.003 0.000 0.997 330 V HN 0.621 nan 8.190 nan 0.000 0.436 331 Y N 1.524 121.800 120.300 -0.040 0.000 2.708 331 Y HA 0.543 5.093 4.550 -0.000 0.000 0.287 331 Y C 0.470 176.341 175.900 -0.047 0.000 1.145 331 Y CA -0.664 57.418 58.100 -0.031 0.000 1.249 331 Y CB 0.349 38.797 38.460 -0.021 0.000 1.152 331 Y HN 0.788 nan 8.280 nan 0.000 0.532 332 D N 1.006 121.414 120.400 0.013 0.000 2.478 332 D HA 0.150 4.790 4.640 -0.000 0.000 0.240 332 D C 1.038 177.293 176.300 -0.076 0.000 1.364 332 D CA -0.196 53.773 54.000 -0.052 0.000 0.987 332 D CB 1.131 41.823 40.800 -0.180 0.000 1.328 332 D HN 0.338 nan 8.370 nan 0.000 0.584 333 I N 0.835 121.393 120.570 -0.020 0.000 2.502 333 I HA -0.168 4.002 4.170 -0.000 0.000 0.258 333 I C 1.569 177.693 176.117 0.011 0.000 1.172 333 I CA 1.260 62.556 61.300 -0.006 0.000 1.430 333 I CB -0.172 37.832 38.000 0.007 0.000 1.086 333 I HN 0.215 nan 8.210 nan 0.000 0.440 334 A N 0.530 123.364 122.820 0.022 0.000 2.206 334 A HA -0.007 4.313 4.320 -0.000 0.000 0.211 334 A C 2.148 179.809 177.584 0.128 0.000 1.158 334 A CA 0.589 52.715 52.037 0.148 0.000 0.761 334 A CB -0.431 18.795 19.000 0.377 0.000 0.801 334 A HN 0.645 nan 8.150 nan 0.000 0.473 335 Q N -0.557 119.159 119.800 -0.140 0.000 2.403 335 Q HA 0.142 4.481 4.340 -0.000 0.000 0.203 335 Q C -0.563 175.473 176.000 0.060 0.000 0.932 335 Q CA 0.114 55.855 55.803 -0.104 0.000 0.945 335 Q CB 0.455 28.999 28.738 -0.322 0.000 1.045 335 Q HN 0.432 nan 8.270 nan 0.000 0.511 336 V N 1.316 121.203 119.914 -0.044 0.000 2.513 336 V HA 0.241 4.361 4.120 -0.000 0.000 0.299 336 V C -0.405 175.460 176.094 -0.383 0.000 1.035 336 V CA -0.790 61.380 62.300 -0.216 0.000 0.889 336 V CB 1.717 33.529 31.823 -0.018 0.000 0.988 336 V HN 0.170 nan 8.190 nan 0.000 0.440 337 N N 4.254 122.571 118.700 -0.637 0.000 2.716 337 N HA 0.391 5.130 4.740 -0.000 0.000 0.253 337 N C -0.675 174.627 175.510 -0.346 0.000 1.170 337 N CA -0.633 52.072 53.050 -0.576 0.000 0.807 337 N CB 0.651 38.524 38.487 -1.023 0.000 1.183 337 N HN 0.637 nan 8.380 nan 0.000 0.524 338 L N 2.753 123.864 121.223 -0.188 0.000 2.615 338 L HA -0.107 4.233 4.340 -0.000 0.000 0.284 338 L C 1.289 178.062 176.870 -0.161 0.000 1.237 338 L CA 0.407 55.183 54.840 -0.107 0.000 0.905 338 L CB 0.341 42.381 42.059 -0.032 0.000 1.149 338 L HN 0.530 nan 8.230 nan 0.000 0.499 339 K N 2.736 123.015 120.400 -0.201 0.000 2.354 339 K HA 0.219 4.539 4.320 -0.000 0.000 0.210 339 K C -0.164 176.158 176.600 -0.463 0.000 1.184 339 K CA 0.723 56.752 56.287 -0.430 0.000 0.880 339 K CB 0.263 32.373 32.500 -0.649 0.000 1.328 339 K HN 0.306 nan 8.250 nan 0.000 0.466 340 Y N -0.152 120.185 120.300 0.062 0.000 2.659 340 Y HA 0.624 5.174 4.550 -0.000 0.000 0.333 340 Y C -0.405 175.610 175.900 0.192 0.000 1.064 340 Y CA -1.225 56.945 58.100 0.116 0.000 1.141 340 Y CB 1.622 40.127 38.460 0.074 0.000 1.316 340 Y HN -0.151 nan 8.280 nan 0.000 0.509 341 L N 2.254 123.742 121.223 0.442 0.000 2.555 341 L HA 0.479 4.819 4.340 -0.000 0.000 0.264 341 L C -2.149 174.940 176.870 0.364 0.000 0.972 341 L CA -0.645 54.448 54.840 0.421 0.000 0.876 341 L CB 0.758 43.075 42.059 0.429 0.000 1.216 341 L HN 0.478 nan 8.230 nan 0.000 0.415 342 L N 4.488 125.883 121.223 0.286 0.000 2.312 342 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 342 L C 0.327 177.255 176.870 0.097 0.000 1.070 342 L CA 0.170 55.103 54.840 0.155 0.000 0.805 342 L CB 1.217 43.381 42.059 0.176 0.000 1.174 342 L HN 0.465 nan 8.230 nan 0.000 0.434 343 K N 4.216 124.633 120.400 0.028 0.000 2.403 343 K HA 0.392 4.712 4.320 -0.000 0.000 0.235 343 K C -0.801 175.786 176.600 -0.021 0.000 1.142 343 K CA -0.293 56.009 56.287 0.026 0.000 1.114 343 K CB -0.059 32.483 32.500 0.070 0.000 1.777 343 K HN 0.531 nan 8.250 nan 0.000 0.424 344 L N 2.034 123.237 121.223 -0.033 0.000 2.436 344 L HA 0.255 4.595 4.340 -0.000 0.000 0.265 344 L C 0.200 177.037 176.870 -0.054 0.000 1.168 344 L CA -0.176 54.592 54.840 -0.119 0.000 0.815 344 L CB 0.601 42.502 42.059 -0.262 0.000 1.109 344 L HN 0.353 nan 8.230 nan 0.000 0.462 345 K N 2.029 122.350 120.400 -0.131 0.000 2.450 345 K HA 0.416 4.736 4.320 -0.000 0.000 0.257 345 K C -1.375 175.165 176.600 -0.099 0.000 0.953 345 K CA -0.567 55.715 56.287 -0.008 0.000 0.844 345 K CB 0.884 33.376 32.500 -0.013 0.000 1.103 345 K HN 0.166 nan 8.250 nan 0.000 0.429 346 F N 2.529 122.395 119.950 -0.139 0.000 2.427 346 F HA 0.291 4.817 4.527 -0.001 0.000 0.352 346 F C 0.553 176.300 175.800 -0.088 0.000 1.100 346 F CA -0.540 57.308 58.000 -0.254 0.000 1.191 346 F CB 0.850 39.603 39.000 -0.411 0.000 1.128 346 F HN 0.385 nan 8.300 nan 0.000 0.533 347 N N 4.320 123.018 118.700 -0.003 0.000 2.569 347 N HA 0.228 4.968 4.740 -0.000 0.000 0.254 347 N C -1.203 174.372 175.510 0.108 0.000 1.004 347 N CA -0.373 52.745 53.050 0.114 0.000 0.904 347 N CB 0.878 39.396 38.487 0.051 0.000 1.165 347 N HN 0.240 nan 8.380 nan 0.000 0.513 348 F N 1.211 121.260 119.950 0.165 0.000 2.412 348 F HA 0.288 4.815 4.527 -0.001 0.000 0.348 348 F C 1.951 177.808 175.800 0.096 0.000 1.102 348 F CA -0.401 57.699 58.000 0.167 0.000 1.196 348 F CB 1.354 40.436 39.000 0.137 0.000 1.144 348 F HN 0.186 nan 8.300 nan 0.000 0.541 349 K N 0.429 120.963 120.400 0.223 0.000 2.166 349 K HA 0.114 4.433 4.320 -0.000 0.000 0.201 349 K C 0.196 176.868 176.600 0.120 0.000 1.052 349 K CA 0.827 57.193 56.287 0.131 0.000 0.969 349 K CB -0.016 32.528 32.500 0.074 0.000 0.761 349 K HN 0.890 nan 8.250 nan 0.000 0.459 350 T N 0.000 114.639 114.554 0.142 0.000 3.816 350 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 350 T CA 0.000 62.158 62.100 0.097 0.000 1.349 350 T CB 0.000 68.913 68.868 0.075 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658