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 1kbv_1_E DATA FIRST_RESID 13 DATA SEQUENCE ELPVIDAVTT HAPEVPPAID RDYPAKVRVK METVEKTMKM DDGVEYRYWT DATA SEQUENCE FDGDVPGRMI RVREGDTVEV EFSNNPSSTV PHNVDFHAAT GQGGGAAATF DATA SEQUENCE TAPGRTSTFS FKALQPGLYI YHCAVAPVGM HIANGMYGLI LVEPKEGLPK DATA SEQUENCE VDKEFYIVQG DFYTKGKKGA QGLQPFDMDK AVAEQPEYVV FNGHVGALTG DATA SEQUENCE DNALKAKAGE TVRMYVGNGG PNLVSSFHVI GEIFDKVYVE GGKLINENVQ DATA SEQUENCE STIVPAGGSA IVEFKVDIPG NYTLVDHSIF RAFNKGALGQ LKVEGAENPE DATA SEQUENCE IM 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.575 176.600 -0.042 0.000 1.382 13 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 13 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 14 L N 4.407 125.607 121.223 -0.038 0.000 2.667 14 L HA 0.079 4.419 4.340 0.000 0.000 0.296 14 L C -1.695 175.158 176.870 -0.028 0.000 1.252 14 L CA -0.680 54.143 54.840 -0.028 0.000 0.891 14 L CB -0.269 41.770 42.059 -0.032 0.000 1.141 14 L HN 0.507 nan 8.230 nan 0.000 0.501 15 P HA 0.079 nan 4.420 nan 0.000 0.271 15 P C -0.714 176.584 177.300 -0.003 0.000 1.216 15 P CA -0.238 62.857 63.100 -0.008 0.000 0.771 15 P CB 0.775 32.486 31.700 0.019 0.000 0.864 16 V N 5.534 125.436 119.914 -0.020 0.000 2.432 16 V HA 0.343 4.463 4.120 0.000 0.000 0.275 16 V C 0.402 176.481 176.094 -0.026 0.000 1.043 16 V CA -0.094 62.186 62.300 -0.033 0.000 0.925 16 V CB 0.580 32.378 31.823 -0.041 0.000 0.985 16 V HN 0.384 nan 8.190 nan 0.000 0.466 17 I N 3.578 124.125 120.570 -0.039 0.000 2.499 17 I HA 0.371 4.541 4.170 0.000 0.000 0.288 17 I C -0.690 175.394 176.117 -0.054 0.000 1.048 17 I CA -0.702 60.576 61.300 -0.037 0.000 1.062 17 I CB 2.147 40.129 38.000 -0.031 0.000 1.238 17 I HN 0.443 nan 8.210 nan 0.000 0.426 18 D N 5.686 126.059 120.400 -0.045 0.000 2.371 18 D HA 0.300 4.940 4.640 0.000 0.000 0.256 18 D C 0.237 176.504 176.300 -0.055 0.000 1.193 18 D CA 0.194 54.166 54.000 -0.048 0.000 0.881 18 D CB 1.641 42.420 40.800 -0.034 0.000 1.143 18 D HN 0.592 nan 8.370 nan 0.000 0.473 19 A N 2.532 125.311 122.820 -0.068 0.000 2.386 19 A HA 0.271 4.591 4.320 0.000 0.000 0.248 19 A C 0.102 177.648 177.584 -0.063 0.000 1.082 19 A CA -0.422 51.570 52.037 -0.076 0.000 0.789 19 A CB 0.661 19.605 19.000 -0.094 0.000 1.025 19 A HN 0.390 nan 8.150 nan 0.000 0.490 20 V N 2.609 122.482 119.914 -0.068 0.000 2.333 20 V HA 0.433 4.553 4.120 0.000 0.000 0.274 20 V C 0.543 176.593 176.094 -0.073 0.000 1.028 20 V CA 0.159 62.423 62.300 -0.060 0.000 0.851 20 V CB 0.835 32.624 31.823 -0.056 0.000 1.000 20 V HN 1.075 nan 8.190 nan 0.000 0.456 21 T N 1.284 115.797 114.554 -0.069 0.000 2.888 21 T HA 0.739 5.089 4.350 0.000 0.000 0.284 21 T C -0.127 174.522 174.700 -0.085 0.000 1.017 21 T CA -0.624 61.425 62.100 -0.085 0.000 1.022 21 T CB 1.782 70.603 68.868 -0.078 0.000 1.013 21 T HN 0.659 nan 8.240 nan 0.000 0.465 22 T N -0.070 114.432 114.554 -0.086 0.000 2.885 22 T HA 0.466 4.816 4.350 0.000 0.000 0.285 22 T C -0.410 174.309 174.700 0.032 0.000 1.019 22 T CA -0.917 61.170 62.100 -0.022 0.000 1.010 22 T CB 0.941 69.818 68.868 0.016 0.000 1.022 22 T HN 0.692 nan 8.240 nan 0.000 0.466 23 H N 0.958 120.123 119.070 0.157 0.000 2.629 23 H HA 0.527 5.083 4.556 0.000 0.000 0.357 23 H C 0.687 176.173 175.328 0.265 0.000 1.121 23 H CA -0.016 56.151 56.048 0.199 0.000 1.406 23 H CB 1.196 31.033 29.762 0.126 0.000 1.456 23 H HN 1.007 nan 8.280 nan 0.000 0.579 24 A N 4.062 127.133 122.820 0.417 0.000 2.462 24 A HA 0.174 4.494 4.320 0.000 0.000 0.243 24 A C -1.237 176.470 177.584 0.205 0.000 1.076 24 A CA -1.022 51.183 52.037 0.280 0.000 0.773 24 A CB 0.001 18.925 19.000 -0.127 0.000 1.010 24 A HN 0.555 nan 8.150 nan 0.000 0.493 25 P HA -0.034 nan 4.420 nan 0.000 0.226 25 P C 0.079 177.613 177.300 0.391 0.000 1.153 25 P CA 0.734 64.015 63.100 0.302 0.000 0.777 25 P CB 0.130 31.985 31.700 0.259 0.000 0.794 26 E N -0.234 120.152 120.200 0.311 0.000 2.383 26 E HA 0.254 4.604 4.350 0.000 0.000 0.264 26 E C -0.463 176.235 176.600 0.164 0.000 1.050 26 E CA -0.299 56.230 56.400 0.215 0.000 0.896 26 E CB 0.931 30.724 29.700 0.155 0.000 0.982 26 E HN -0.159 nan 8.360 nan 0.000 0.424 27 V N 3.758 123.700 119.914 0.046 0.000 2.680 27 V HA 0.279 4.399 4.120 0.000 0.000 0.309 27 V C -2.208 173.826 176.094 -0.100 0.000 1.052 27 V CA -2.017 60.237 62.300 -0.076 0.000 0.908 27 V CB 1.681 33.463 31.823 -0.068 0.000 1.001 27 V HN 0.602 nan 8.190 nan 0.000 0.431 28 P HA 0.252 nan 4.420 nan 0.000 0.271 28 P C -2.645 174.589 177.300 -0.110 0.000 1.233 28 P CA -1.011 62.017 63.100 -0.120 0.000 0.789 28 P CB -0.162 31.451 31.700 -0.145 0.000 0.951 29 P HA 0.073 nan 4.420 nan 0.000 0.267 29 P C -0.556 176.693 177.300 -0.085 0.000 1.200 29 P CA 0.207 63.263 63.100 -0.073 0.000 0.772 29 P CB 0.209 31.874 31.700 -0.059 0.000 0.855 30 A N 3.290 126.067 122.820 -0.072 0.000 2.483 30 A HA 0.161 4.481 4.320 0.000 0.000 0.238 30 A C 0.321 177.859 177.584 -0.078 0.000 1.070 30 A CA -0.173 51.821 52.037 -0.071 0.000 0.770 30 A CB -0.544 18.425 19.000 -0.051 0.000 1.008 30 A HN 0.513 nan 8.150 nan 0.000 0.497 31 I N 1.513 122.029 120.570 -0.089 0.000 2.347 31 I HA 0.210 4.380 4.170 0.000 0.000 0.294 31 I C 0.938 176.993 176.117 -0.104 0.000 1.090 31 I CA 0.591 61.827 61.300 -0.106 0.000 1.314 31 I CB 0.450 38.376 38.000 -0.124 0.000 1.423 31 I HN 0.804 nan 8.210 nan 0.000 0.503 32 D N 8.146 128.486 120.400 -0.100 0.000 2.973 32 D HA 0.418 5.058 4.640 0.000 0.000 0.263 32 D C 0.228 176.456 176.300 -0.120 0.000 1.266 32 D CA -0.590 53.358 54.000 -0.087 0.000 0.975 32 D CB 0.125 40.892 40.800 -0.055 0.000 1.032 32 D HN 0.639 nan 8.370 nan 0.000 0.510 33 R N -0.202 120.180 120.500 -0.197 0.000 2.626 33 R HA 0.513 4.853 4.340 0.000 0.000 0.274 33 R C -1.269 174.837 176.300 -0.324 0.000 1.031 33 R CA -0.828 55.062 56.100 -0.351 0.000 0.898 33 R CB 1.502 31.379 30.300 -0.705 0.000 1.222 33 R HN 0.077 nan 8.270 nan 0.000 0.455 34 D N 1.547 121.810 120.400 -0.229 0.000 2.643 34 D HA 0.078 4.718 4.640 0.000 0.000 0.244 34 D C -0.679 175.621 176.300 0.000 0.000 1.257 34 D CA -0.208 53.739 54.000 -0.089 0.000 0.831 34 D CB 0.022 40.823 40.800 0.001 0.000 1.043 34 D HN 0.550 nan 8.370 nan 0.000 0.488 35 Y N -2.471 117.812 120.300 -0.029 0.000 2.562 35 Y HA 0.757 5.307 4.550 -0.000 0.000 0.345 35 Y C -3.095 172.780 175.900 -0.041 0.000 1.045 35 Y CA -3.015 55.066 58.100 -0.032 0.000 1.028 35 Y CB 0.210 38.651 38.460 -0.031 0.000 1.297 35 Y HN -0.346 nan 8.280 nan 0.000 0.463 36 P HA 0.556 nan 4.420 nan 0.000 0.272 36 P C -1.045 176.331 177.300 0.126 0.000 1.230 36 P CA 0.035 63.168 63.100 0.056 0.000 0.788 36 P CB 1.086 32.804 31.700 0.031 0.000 0.949 37 A N 1.073 123.901 122.820 0.012 0.000 2.609 37 A HA 0.590 4.910 4.320 0.000 0.000 0.291 37 A C -1.222 176.321 177.584 -0.070 0.000 1.096 37 A CA -0.712 51.335 52.037 0.017 0.000 0.684 37 A CB 1.253 20.269 19.000 0.027 0.000 1.282 37 A HN 0.425 nan 8.150 nan 0.000 0.412 38 K N 1.360 121.716 120.400 -0.074 0.000 2.264 38 K HA 0.551 4.871 4.320 0.000 0.000 0.277 38 K C -1.319 175.201 176.600 -0.135 0.000 1.067 38 K CA -0.272 55.939 56.287 -0.128 0.000 0.900 38 K CB 0.756 33.191 32.500 -0.109 0.000 1.124 38 K HN 0.433 nan 8.250 nan 0.000 0.469 39 V N 5.837 125.638 119.914 -0.188 0.000 2.364 39 V HA 0.292 4.412 4.120 0.000 0.000 0.272 39 V C 0.184 176.164 176.094 -0.189 0.000 1.036 39 V CA -0.715 61.479 62.300 -0.176 0.000 0.880 39 V CB 0.966 32.671 31.823 -0.197 0.000 0.991 39 V HN 0.724 nan 8.190 nan 0.000 0.460 40 R N 3.621 124.041 120.500 -0.134 0.000 2.234 40 R HA 0.559 4.899 4.340 0.000 0.000 0.324 40 R C -0.953 175.289 176.300 -0.097 0.000 1.054 40 R CA -0.311 55.721 56.100 -0.113 0.000 0.912 40 R CB 1.333 31.588 30.300 -0.075 0.000 1.030 40 R HN 0.526 nan 8.270 nan 0.000 0.455 41 V N 4.049 123.906 119.914 -0.094 0.000 2.495 41 V HA 0.314 4.434 4.120 0.000 0.000 0.298 41 V C -0.179 175.912 176.094 -0.004 0.000 1.031 41 V CA -0.858 61.408 62.300 -0.057 0.000 0.871 41 V CB 1.982 33.765 31.823 -0.067 0.000 0.988 41 V HN 0.659 nan 8.190 nan 0.000 0.432 42 K N 5.450 125.849 120.400 -0.001 0.000 2.274 42 K HA 0.773 5.094 4.320 0.000 0.000 0.262 42 K C -1.070 175.535 176.600 0.009 0.000 0.961 42 K CA -0.444 55.852 56.287 0.015 0.000 0.833 42 K CB 1.912 34.413 32.500 0.002 0.000 1.102 42 K HN 0.584 nan 8.250 nan 0.000 0.436 43 M N 2.026 121.629 119.600 0.005 0.000 2.393 43 M HA 0.305 4.785 4.480 0.000 0.000 0.299 43 M C -0.964 175.217 176.300 -0.198 0.000 1.103 43 M CA -0.678 54.594 55.300 -0.047 0.000 0.910 43 M CB 2.663 35.260 32.600 -0.005 0.000 1.659 43 M HN 0.553 nan 8.290 nan 0.000 0.445 44 E N 1.994 122.106 120.200 -0.145 0.000 2.234 44 E HA 0.488 4.838 4.350 0.000 0.000 0.266 44 E C -1.213 175.275 176.600 -0.186 0.000 0.877 44 E CA -0.595 55.680 56.400 -0.208 0.000 0.758 44 E CB 1.909 31.550 29.700 -0.097 0.000 1.170 44 E HN 0.705 nan 8.360 nan 0.000 0.415 45 T N 0.740 115.112 114.554 -0.304 0.000 2.767 45 T HA 0.508 4.858 4.350 0.000 0.000 0.288 45 T C -0.428 174.123 174.700 -0.249 0.000 0.963 45 T CA -0.763 61.140 62.100 -0.328 0.000 1.019 45 T CB 1.360 69.960 68.868 -0.447 0.000 0.923 45 T HN 0.232 nan 8.240 nan 0.000 0.468 46 V N 2.553 122.335 119.914 -0.220 0.000 2.686 46 V HA 0.476 4.596 4.120 0.000 0.000 0.306 46 V C -1.104 174.931 176.094 -0.099 0.000 1.065 46 V CA -0.810 61.411 62.300 -0.132 0.000 0.894 46 V CB 2.009 33.797 31.823 -0.058 0.000 1.004 46 V HN 1.033 nan 8.190 nan 0.000 0.424 47 E N 5.810 125.965 120.200 -0.076 0.000 2.200 47 E HA 0.611 4.961 4.350 0.000 0.000 0.283 47 E C -0.956 175.702 176.600 0.097 0.000 1.015 47 E CA -0.572 55.858 56.400 0.051 0.000 0.819 47 E CB 1.347 31.026 29.700 -0.036 0.000 1.081 47 E HN 0.719 nan 8.360 nan 0.000 0.397 48 K N 0.311 120.812 120.400 0.168 0.000 2.542 48 K HA 0.405 4.725 4.320 0.000 0.000 0.259 48 K C -1.084 175.628 176.600 0.187 0.000 0.932 48 K CA -0.869 55.496 56.287 0.131 0.000 0.820 48 K CB 1.513 34.063 32.500 0.083 0.000 1.345 48 K HN 0.111 nan 8.250 nan 0.000 0.432 49 T N 3.532 118.166 114.554 0.133 0.000 2.817 49 T HA 0.447 4.797 4.350 0.000 0.000 0.293 49 T C -0.254 174.552 174.700 0.177 0.000 0.964 49 T CA -0.268 61.921 62.100 0.148 0.000 1.085 49 T CB 0.162 69.073 68.868 0.072 0.000 0.921 49 T HN 0.480 nan 8.240 nan 0.000 0.502 50 M N 1.726 121.508 119.600 0.304 0.000 2.664 50 M HA 0.439 4.919 4.480 0.000 0.000 0.279 50 M C -0.423 176.045 176.300 0.280 0.000 1.275 50 M CA -1.106 54.326 55.300 0.221 0.000 0.829 50 M CB 2.455 35.120 32.600 0.109 0.000 1.727 50 M HN 0.347 nan 8.290 nan 0.000 0.459 51 K N 1.006 121.483 120.400 0.128 0.000 2.322 51 K HA 0.198 4.518 4.320 0.000 0.000 0.283 51 K C 0.261 176.975 176.600 0.189 0.000 1.042 51 K CA -0.120 56.225 56.287 0.097 0.000 0.958 51 K CB 0.977 33.473 32.500 -0.008 0.000 0.984 51 K HN 0.680 nan 8.250 nan 0.000 0.473 52 M N 2.547 122.199 119.600 0.087 0.000 2.552 52 M HA 0.209 4.689 4.480 0.000 0.000 0.264 52 M C -0.662 175.565 176.300 -0.122 0.000 1.159 52 M CA 1.088 56.340 55.300 -0.080 0.000 1.176 52 M CB 0.186 32.500 32.600 -0.477 0.000 1.327 52 M HN 0.762 nan 8.290 nan 0.000 0.481 53 D N -1.145 119.217 120.400 -0.064 0.000 2.692 53 D HA 0.147 4.787 4.640 0.000 0.000 0.290 53 D C -1.739 174.573 176.300 0.019 0.000 1.281 53 D CA -0.407 53.596 54.000 0.004 0.000 0.804 53 D CB 0.960 41.809 40.800 0.081 0.000 1.331 53 D HN 0.043 nan 8.370 nan 0.000 0.432 54 D N -0.110 120.308 120.400 0.030 0.000 2.472 54 D HA 0.313 4.953 4.640 0.000 0.000 0.248 54 D C 1.054 177.373 176.300 0.031 0.000 1.174 54 D CA 1.813 55.827 54.000 0.024 0.000 0.883 54 D CB 0.396 41.210 40.800 0.024 0.000 1.149 54 D HN 0.647 nan 8.370 nan 0.000 0.488 55 G N 2.646 111.460 108.800 0.024 0.000 2.168 55 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 55 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 55 G C 0.171 175.092 174.900 0.036 0.000 0.977 55 G CA 0.440 45.557 45.100 0.028 0.000 0.659 55 G HN 0.535 nan 8.290 nan 0.000 0.533 56 V N 0.625 120.559 119.914 0.034 0.000 2.444 56 V HA 0.556 4.676 4.120 0.000 0.000 0.294 56 V C 0.038 176.145 176.094 0.022 0.000 1.022 56 V CA -0.874 61.445 62.300 0.032 0.000 0.850 56 V CB 1.700 33.542 31.823 0.031 0.000 0.992 56 V HN 0.378 nan 8.190 nan 0.000 0.426 57 E N 3.076 123.301 120.200 0.042 0.000 2.221 57 E HA 0.643 4.993 4.350 0.000 0.000 0.268 57 E C -1.760 174.894 176.600 0.090 0.000 0.933 57 E CA -0.794 55.650 56.400 0.072 0.000 0.809 57 E CB 2.932 32.666 29.700 0.056 0.000 1.190 57 E HN 0.616 nan 8.360 nan 0.000 0.406 58 Y N 0.576 120.831 120.300 -0.074 0.000 2.504 58 Y HA 0.340 4.890 4.550 -0.000 0.000 0.344 58 Y C -1.110 174.673 175.900 -0.196 0.000 1.023 58 Y CA -1.138 56.807 58.100 -0.258 0.000 1.020 58 Y CB 1.563 39.632 38.460 -0.651 0.000 1.282 58 Y HN 0.355 nan 8.280 nan 0.000 0.454 59 R N 4.620 124.666 120.500 -0.755 0.000 2.308 59 R HA 0.299 4.639 4.340 0.000 0.000 0.325 59 R C -1.904 174.132 176.300 -0.440 0.000 1.161 59 R CA -0.066 55.800 56.100 -0.391 0.000 1.022 59 R CB -0.828 29.287 30.300 -0.308 0.000 1.091 59 R HN 0.549 nan 8.270 nan 0.000 0.497 60 Y N 2.362 122.659 120.300 -0.004 0.000 2.300 60 Y HA 0.312 4.862 4.550 0.000 0.000 0.328 60 Y C 0.013 176.057 175.900 0.239 0.000 1.270 60 Y CA 0.028 58.204 58.100 0.126 0.000 1.352 60 Y CB 0.760 39.318 38.460 0.164 0.000 1.286 60 Y HN 0.375 nan 8.280 nan 0.000 0.536 61 W N 1.513 122.866 121.300 0.088 0.000 2.532 61 W HA 0.515 5.175 4.660 -0.000 0.000 0.321 61 W C -0.452 175.967 176.519 -0.168 0.000 1.037 61 W CA -1.464 55.816 57.345 -0.109 0.000 1.220 61 W CB 1.443 30.800 29.460 -0.173 0.000 1.361 61 W HN 0.476 nan 8.180 nan 0.000 0.468 62 T N -0.499 114.026 114.554 -0.049 0.000 2.901 62 T HA 0.732 5.082 4.350 0.000 0.000 0.293 62 T C -1.287 173.264 174.700 -0.247 0.000 1.084 62 T CA -0.640 61.389 62.100 -0.120 0.000 1.008 62 T CB 1.727 70.604 68.868 0.015 0.000 1.170 62 T HN -0.050 nan 8.240 nan 0.000 0.509 63 F N 1.911 121.889 119.950 0.046 0.000 2.334 63 F HA 0.400 4.927 4.527 -0.000 0.000 0.367 63 F C 0.548 176.399 175.800 0.086 0.000 1.115 63 F CA -0.613 57.424 58.000 0.061 0.000 1.116 63 F CB 0.356 39.479 39.000 0.204 0.000 1.230 63 F HN 0.738 nan 8.300 nan 0.000 0.484 64 D N 2.640 123.161 120.400 0.202 0.000 2.907 64 D HA -0.176 4.464 4.640 0.000 0.000 0.226 64 D C 1.326 177.772 176.300 0.243 0.000 1.141 64 D CA 1.472 55.590 54.000 0.196 0.000 0.779 64 D CB -1.123 39.792 40.800 0.192 0.000 1.095 64 D HN 0.997 nan 8.370 nan 0.000 0.430 65 G N -0.870 108.008 108.800 0.129 0.000 2.195 65 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 65 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 65 G C 0.040 174.958 174.900 0.030 0.000 0.984 65 G CA 0.611 45.750 45.100 0.065 0.000 0.633 65 G HN 0.585 nan 8.290 nan 0.000 0.525 66 D N -1.663 118.795 120.400 0.096 0.000 2.692 66 D HA 0.576 5.216 4.640 0.000 0.000 0.303 66 D C -0.889 175.443 176.300 0.053 0.000 1.278 66 D CA -0.027 53.994 54.000 0.035 0.000 0.852 66 D CB 1.773 42.587 40.800 0.022 0.000 1.375 66 D HN 0.384 nan 8.370 nan 0.000 0.453 67 V N 2.773 122.672 119.914 -0.025 0.000 2.444 67 V HA 0.455 4.575 4.120 0.000 0.000 0.294 67 V C -1.974 174.123 176.094 0.005 0.000 1.022 67 V CA -1.215 61.050 62.300 -0.057 0.000 0.850 67 V CB 1.697 33.447 31.823 -0.122 0.000 0.992 67 V HN 0.388 nan 8.190 nan 0.000 0.426 68 P HA 0.278 nan 4.420 nan 0.000 0.289 68 P C 0.255 177.680 177.300 0.208 0.000 1.299 68 P CA -0.059 63.081 63.100 0.066 0.000 0.766 68 P CB 1.019 32.770 31.700 0.086 0.000 1.226 69 G N -0.039 108.946 108.800 0.308 0.000 2.651 69 G HA2 0.182 4.142 3.960 0.000 0.000 0.260 69 G HA3 0.182 4.142 3.960 0.000 0.000 0.260 69 G C -0.079 175.072 174.900 0.418 0.000 1.216 69 G CA -0.706 44.657 45.100 0.438 0.000 0.913 69 G HN 0.384 nan 8.290 nan 0.000 0.535 70 R N -0.467 120.183 120.500 0.250 0.000 2.623 70 R HA 0.087 4.427 4.340 0.000 0.000 0.271 70 R C 0.583 176.970 176.300 0.144 0.000 1.043 70 R CA -0.084 56.070 56.100 0.090 0.000 1.083 70 R CB 0.571 30.791 30.300 -0.133 0.000 0.974 70 R HN 0.527 nan 8.270 nan 0.000 0.436 71 M N 3.719 123.262 119.600 -0.094 0.000 2.217 71 M HA 0.211 4.691 4.480 0.000 0.000 0.354 71 M C -0.850 175.348 176.300 -0.171 0.000 1.225 71 M CA 0.220 55.293 55.300 -0.379 0.000 1.137 71 M CB 0.522 32.529 32.600 -0.988 0.000 1.576 71 M HN 0.484 nan 8.290 nan 0.000 0.461 72 I N 4.501 125.028 120.570 -0.072 0.000 2.460 72 I HA 0.491 4.661 4.170 0.000 0.000 0.298 72 I C -0.292 175.758 176.117 -0.112 0.000 0.989 72 I CA -0.677 60.587 61.300 -0.060 0.000 1.173 72 I CB 1.868 39.878 38.000 0.016 0.000 1.338 72 I HN 0.679 nan 8.210 nan 0.000 0.456 73 R N 5.656 126.077 120.500 -0.131 0.000 2.502 73 R HA 0.708 5.048 4.340 0.000 0.000 0.298 73 R C -1.469 174.756 176.300 -0.125 0.000 1.018 73 R CA -0.469 55.542 56.100 -0.149 0.000 0.899 73 R CB 1.648 31.832 30.300 -0.193 0.000 1.181 73 R HN 0.577 nan 8.270 nan 0.000 0.444 74 V N 0.417 120.268 119.914 -0.105 0.000 3.156 74 V HA 0.703 4.823 4.120 0.000 0.000 0.311 74 V C -0.991 175.047 176.094 -0.093 0.000 1.208 74 V CA -1.269 60.962 62.300 -0.114 0.000 1.063 74 V CB 1.878 33.618 31.823 -0.137 0.000 1.098 74 V HN 0.791 nan 8.190 nan 0.000 0.452 75 R N 0.548 120.986 120.500 -0.103 0.000 2.514 75 R HA 0.413 4.753 4.340 0.000 0.000 0.301 75 R C 0.019 176.281 176.300 -0.062 0.000 0.962 75 R CA -0.460 55.590 56.100 -0.085 0.000 0.882 75 R CB 1.506 31.736 30.300 -0.117 0.000 1.143 75 R HN 1.022 nan 8.270 nan 0.000 0.452 76 E N 2.384 122.567 120.200 -0.028 0.000 2.652 76 E HA -0.081 4.269 4.350 0.000 0.000 0.255 76 E C 0.303 176.885 176.600 -0.028 0.000 0.952 76 E CA 1.716 58.112 56.400 -0.008 0.000 0.947 76 E CB 0.182 29.890 29.700 0.014 0.000 0.912 76 E HN 0.902 nan 8.360 nan 0.000 0.489 77 G N 4.106 112.886 108.800 -0.033 0.000 2.232 77 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 77 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 77 G C -0.050 174.807 174.900 -0.072 0.000 0.996 77 G CA 0.054 45.129 45.100 -0.041 0.000 0.626 77 G HN 0.640 nan 8.290 nan 0.000 0.509 78 D N 1.183 121.522 120.400 -0.101 0.000 2.368 78 D HA 0.497 5.137 4.640 0.000 0.000 0.240 78 D C 0.459 176.631 176.300 -0.215 0.000 1.169 78 D CA 0.812 54.724 54.000 -0.147 0.000 0.906 78 D CB 0.802 41.499 40.800 -0.172 0.000 1.187 78 D HN 0.087 nan 8.370 nan 0.000 0.435 79 T N 0.723 115.130 114.554 -0.244 0.000 2.771 79 T HA 0.389 4.739 4.350 0.000 0.000 0.281 79 T C -0.270 174.147 174.700 -0.471 0.000 0.982 79 T CA -0.616 61.281 62.100 -0.337 0.000 0.978 79 T CB 1.053 69.776 68.868 -0.241 0.000 0.930 79 T HN -0.040 nan 8.240 nan 0.000 0.447 80 V N 4.043 123.476 119.914 -0.802 0.000 2.328 80 V HA 0.357 4.477 4.120 0.000 0.000 0.278 80 V C 0.260 175.866 176.094 -0.813 0.000 1.021 80 V CA -0.759 61.003 62.300 -0.897 0.000 0.838 80 V CB 1.080 32.038 31.823 -1.441 0.000 0.999 80 V HN 0.850 nan 8.190 nan 0.000 0.447 81 E N 4.571 124.478 120.200 -0.489 0.000 2.134 81 E HA 0.557 4.907 4.350 0.000 0.000 0.278 81 E C -1.287 175.166 176.600 -0.246 0.000 0.959 81 E CA -0.430 55.751 56.400 -0.365 0.000 0.783 81 E CB 1.640 31.205 29.700 -0.226 0.000 1.095 81 E HN 0.482 nan 8.360 nan 0.000 0.399 82 V N 4.644 124.451 119.914 -0.178 0.000 2.459 82 V HA 0.261 4.381 4.120 0.000 0.000 0.295 82 V C -0.245 175.955 176.094 0.176 0.000 1.029 82 V CA -0.698 61.642 62.300 0.066 0.000 0.874 82 V CB 1.556 33.566 31.823 0.312 0.000 0.985 82 V HN 0.766 nan 8.190 nan 0.000 0.438 83 E N 4.011 124.307 120.200 0.160 0.000 2.073 83 E HA 0.351 4.701 4.350 0.000 0.000 0.269 83 E C -1.696 175.039 176.600 0.225 0.000 0.917 83 E CA -0.536 55.962 56.400 0.163 0.000 0.757 83 E CB 0.856 30.603 29.700 0.078 0.000 1.111 83 E HN 0.557 nan 8.360 nan 0.000 0.410 84 F N 3.302 123.327 119.950 0.125 0.000 2.385 84 F HA 0.350 4.877 4.527 0.000 0.000 0.360 84 F C -0.678 175.175 175.800 0.087 0.000 1.122 84 F CA -0.268 57.807 58.000 0.125 0.000 1.090 84 F CB 1.283 40.376 39.000 0.155 0.000 1.150 84 F HN 0.208 nan 8.300 nan 0.000 0.472 85 S N 4.709 120.270 115.700 -0.230 0.000 2.482 85 S HA 0.320 4.790 4.470 0.000 0.000 0.303 85 S C -1.025 173.435 174.600 -0.232 0.000 1.091 85 S CA -0.807 57.314 58.200 -0.131 0.000 1.057 85 S CB 1.292 64.445 63.200 -0.077 0.000 1.031 85 S HN 0.605 nan 8.310 nan 0.000 0.485 86 N N 2.420 121.069 118.700 -0.085 0.000 2.444 86 N HA 0.205 4.945 4.740 0.000 0.000 0.262 86 N C -0.552 174.924 175.510 -0.055 0.000 0.974 86 N CA -0.547 52.463 53.050 -0.067 0.000 0.933 86 N CB 0.512 39.010 38.487 0.018 0.000 1.137 86 N HN 0.666 nan 8.380 nan 0.000 0.498 87 N N 3.751 122.409 118.700 -0.071 0.000 2.353 87 N HA 0.008 4.748 4.740 0.000 0.000 0.248 87 N C -1.585 173.899 175.510 -0.042 0.000 1.240 87 N CA -0.827 52.191 53.050 -0.053 0.000 0.862 87 N CB 0.866 39.319 38.487 -0.057 0.000 1.086 87 N HN 0.410 nan 8.380 nan 0.000 0.453 88 P HA -0.183 nan 4.420 nan 0.000 0.217 88 P C 0.691 177.971 177.300 -0.032 0.000 1.148 88 P CA 1.308 64.391 63.100 -0.028 0.000 0.828 88 P CB 0.068 31.756 31.700 -0.019 0.000 0.783 89 S N -2.767 112.914 115.700 -0.032 0.000 2.562 89 S HA 0.075 4.545 4.470 0.000 0.000 0.221 89 S C 0.979 175.551 174.600 -0.047 0.000 0.975 89 S CA -0.137 58.044 58.200 -0.031 0.000 0.918 89 S CB -0.901 62.286 63.200 -0.021 0.000 0.772 89 S HN -0.060 nan 8.310 nan 0.000 0.531 90 S N 2.548 118.209 115.700 -0.064 0.000 2.568 90 S HA 0.221 4.691 4.470 0.000 0.000 0.282 90 S C 1.502 176.028 174.600 -0.123 0.000 1.338 90 S CA 0.234 58.374 58.200 -0.100 0.000 1.045 90 S CB 1.128 64.284 63.200 -0.074 0.000 0.873 90 S HN 0.712 nan 8.310 nan 0.000 0.516 91 T N -1.487 112.964 114.554 -0.171 0.000 3.057 91 T HA 0.230 4.580 4.350 0.000 0.000 0.254 91 T C 0.527 175.109 174.700 -0.197 0.000 1.094 91 T CA 0.405 62.421 62.100 -0.141 0.000 1.088 91 T CB -0.466 68.353 68.868 -0.080 0.000 0.934 91 T HN 0.556 nan 8.240 nan 0.000 0.497 92 V N -3.277 116.424 119.914 -0.356 0.000 3.181 92 V HA 0.752 4.872 4.120 0.000 0.000 0.308 92 V C -3.359 172.378 176.094 -0.596 0.000 1.214 92 V CA -3.174 58.886 62.300 -0.400 0.000 1.053 92 V CB 1.652 33.234 31.823 -0.402 0.000 1.069 92 V HN -0.186 nan 8.190 nan 0.000 0.441 93 P HA 0.469 nan 4.420 nan 0.000 0.274 93 P C -1.045 175.767 177.300 -0.812 0.000 1.246 93 P CA 0.178 62.891 63.100 -0.644 0.000 0.795 93 P CB 0.277 31.448 31.700 -0.882 0.000 1.006 94 H N 0.077 118.974 119.070 -0.289 0.000 2.990 94 H HA 0.484 5.040 4.556 0.000 0.000 0.343 94 H C -0.225 175.097 175.328 -0.009 0.000 1.270 94 H CA -0.328 55.670 56.048 -0.082 0.000 1.118 94 H CB 2.137 31.922 29.762 0.039 0.000 1.861 94 H HN 0.550 nan 8.280 nan 0.000 0.544 95 N N -0.766 118.043 118.700 0.181 0.000 3.378 95 N HA 0.421 5.161 4.740 0.000 0.000 0.294 95 N C -1.798 173.630 175.510 -0.137 0.000 1.544 95 N CA -0.702 52.186 53.050 -0.270 0.000 0.872 95 N CB 1.814 40.175 38.487 -0.210 0.000 1.670 95 N HN 0.356 nan 8.380 nan 0.000 0.551 96 V N -0.529 119.120 119.914 -0.442 0.000 2.808 96 V HA 0.545 4.665 4.120 0.000 0.000 0.308 96 V C -1.839 174.006 176.094 -0.414 0.000 1.099 96 V CA -0.568 61.544 62.300 -0.313 0.000 0.920 96 V CB 1.766 33.285 31.823 -0.506 0.000 1.014 96 V HN 0.909 nan 8.190 nan 0.000 0.425 97 D N 5.731 125.879 120.400 -0.419 0.000 2.453 97 D HA 0.371 5.011 4.640 0.000 0.000 0.238 97 D C -1.038 175.021 176.300 -0.402 0.000 1.088 97 D CA -0.188 53.595 54.000 -0.362 0.000 0.854 97 D CB 0.762 41.348 40.800 -0.358 0.000 1.076 97 D HN 0.310 nan 8.370 nan 0.000 0.533 98 F N 2.664 122.494 119.950 -0.200 0.000 2.404 98 F HA 0.243 4.770 4.527 -0.000 0.000 0.358 98 F C 1.886 177.625 175.800 -0.103 0.000 1.120 98 F CA -0.444 57.451 58.000 -0.175 0.000 1.144 98 F CB 1.013 39.773 39.000 -0.400 0.000 1.133 98 F HN 0.500 nan 8.300 nan 0.000 0.495 99 H N 1.828 120.947 119.070 0.082 0.000 2.545 99 H HA -0.054 4.502 4.556 0.000 0.000 0.282 99 H C 1.810 177.008 175.328 -0.217 0.000 1.020 99 H CA 0.458 56.536 56.048 0.050 0.000 1.243 99 H CB 0.453 30.363 29.762 0.246 0.000 1.377 99 H HN 0.764 nan 8.280 nan 0.000 0.581 100 A N 0.916 123.604 122.820 -0.220 0.000 2.169 100 A HA 0.318 4.638 4.320 0.000 0.000 0.212 100 A C 1.317 178.612 177.584 -0.480 0.000 1.153 100 A CA 0.386 51.969 52.037 -0.757 0.000 0.756 100 A CB 0.084 18.911 19.000 -0.287 0.000 0.813 100 A HN 0.294 nan 8.150 nan 0.000 0.471 101 A N -0.289 122.240 122.820 -0.484 0.000 2.304 101 A HA 0.586 4.906 4.320 0.000 0.000 0.301 101 A C -0.026 177.426 177.584 -0.219 0.000 1.132 101 A CA -0.176 51.537 52.037 -0.539 0.000 0.819 101 A CB 0.291 18.699 19.000 -0.986 0.000 1.094 101 A HN 0.146 nan 8.150 nan 0.000 0.492 102 T N 1.274 115.765 114.554 -0.105 0.000 2.756 102 T HA 0.691 5.041 4.350 0.000 0.000 0.290 102 T C 0.221 174.917 174.700 -0.007 0.000 0.985 102 T CA 0.479 62.553 62.100 -0.044 0.000 0.955 102 T CB 0.901 69.760 68.868 -0.016 0.000 0.930 102 T HN 1.875 nan 8.240 nan 0.000 0.451 103 G N 2.133 110.927 108.800 -0.010 0.000 2.347 103 G HA2 0.254 4.214 3.960 0.000 0.000 0.321 103 G HA3 0.254 4.214 3.960 0.000 0.000 0.321 103 G C -1.059 173.838 174.900 -0.006 0.000 1.412 103 G CA -1.236 43.870 45.100 0.009 0.000 0.990 103 G HN 0.598 nan 8.290 nan 0.000 0.637 104 Q N 0.305 120.102 119.800 -0.005 0.000 3.042 104 Q HA 0.367 4.707 4.340 0.000 0.000 0.358 104 Q C 1.639 177.612 176.000 -0.045 0.000 1.064 104 Q CA 2.538 58.327 55.803 -0.023 0.000 1.188 104 Q CB -0.498 28.225 28.738 -0.026 0.000 0.967 104 Q HN 2.571 nan 8.270 nan 0.000 0.414 105 G N 3.187 111.962 108.800 -0.040 0.000 2.212 105 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 105 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 105 G C 0.863 175.724 174.900 -0.065 0.000 1.002 105 G CA 0.723 45.794 45.100 -0.047 0.000 0.729 105 G HN 1.950 nan 8.290 nan 0.000 0.517 106 G N -1.456 107.312 108.800 -0.054 0.000 2.203 106 G HA2 0.244 4.204 3.960 0.000 0.000 0.263 106 G HA3 0.244 4.204 3.960 0.000 0.000 0.263 106 G C 1.833 176.693 174.900 -0.067 0.000 1.012 106 G CA 0.932 45.995 45.100 -0.061 0.000 0.749 106 G HN 2.628 nan 8.290 nan 0.000 0.512 107 G N -2.051 106.664 108.800 -0.141 0.000 2.179 107 G HA2 0.152 4.112 3.960 0.000 0.000 0.220 107 G HA3 0.152 4.112 3.960 0.000 0.000 0.220 107 G C 1.534 176.108 174.900 -0.544 0.000 0.990 107 G CA 1.138 45.961 45.100 -0.462 0.000 0.646 107 G HN 1.950 nan 8.290 nan 0.000 0.517 108 A N 0.563 123.205 122.820 -0.296 0.000 1.908 108 A HA 0.353 4.673 4.320 0.000 0.000 0.218 108 A C 2.820 180.294 177.584 -0.184 0.000 1.181 108 A CA 2.967 54.867 52.037 -0.229 0.000 0.627 108 A CB -0.877 18.052 19.000 -0.117 0.000 0.818 108 A HN 1.789 nan 8.150 nan 0.000 0.445 109 A N -0.246 122.473 122.820 -0.168 0.000 1.873 109 A HA 0.204 4.524 4.320 0.000 0.000 0.215 109 A C 2.478 179.984 177.584 -0.130 0.000 1.186 109 A CA 1.985 53.946 52.037 -0.128 0.000 0.616 109 A CB -1.032 17.900 19.000 -0.114 0.000 0.823 109 A HN 1.126 nan 8.150 nan 0.000 0.442 110 A N -0.508 122.175 122.820 -0.229 0.000 2.067 110 A HA 0.000 4.320 4.320 0.000 0.000 0.219 110 A C 2.028 179.463 177.584 -0.249 0.000 1.158 110 A CA 2.085 53.991 52.037 -0.218 0.000 0.661 110 A CB -0.880 17.961 19.000 -0.265 0.000 0.801 110 A HN 0.775 nan 8.150 nan 0.000 0.452 111 T N -4.573 109.747 114.554 -0.390 0.000 3.092 111 T HA 0.295 4.645 4.350 0.000 0.000 0.258 111 T C 0.180 174.707 174.700 -0.287 0.000 1.031 111 T CA -0.498 61.343 62.100 -0.430 0.000 0.925 111 T CB -0.591 67.764 68.868 -0.856 0.000 1.036 111 T HN 0.159 nan 8.240 nan 0.000 0.544 112 F N 3.972 123.781 119.950 -0.234 0.000 2.546 112 F HA 0.332 4.859 4.527 0.000 0.000 0.388 112 F C -0.233 175.547 175.800 -0.033 0.000 1.051 112 F CA 0.302 58.224 58.000 -0.130 0.000 1.130 112 F CB -0.063 38.873 39.000 -0.107 0.000 1.044 112 F HN 0.019 nan 8.300 nan 0.000 0.553 113 T N 6.700 121.071 114.554 -0.304 0.000 2.840 113 T HA 0.667 5.017 4.350 0.000 0.000 0.287 113 T C -0.062 174.489 174.700 -0.248 0.000 0.991 113 T CA -0.527 61.507 62.100 -0.109 0.000 0.964 113 T CB 1.175 70.173 68.868 0.216 0.000 0.954 113 T HN 0.753 nan 8.240 nan 0.000 0.438 114 A N 4.770 127.476 122.820 -0.190 0.000 2.346 114 A HA 0.639 4.959 4.320 0.000 0.000 0.252 114 A C -2.440 175.084 177.584 -0.100 0.000 1.089 114 A CA -1.554 50.379 52.037 -0.173 0.000 0.797 114 A CB -0.357 18.598 19.000 -0.075 0.000 1.047 114 A HN 0.486 nan 8.150 nan 0.000 0.494 115 P HA 0.242 nan 4.420 nan 0.000 0.264 115 P C 0.890 178.166 177.300 -0.039 0.000 1.193 115 P CA 2.018 65.077 63.100 -0.069 0.000 0.763 115 P CB 0.568 32.221 31.700 -0.080 0.000 0.810 116 G N 1.556 110.339 108.800 -0.028 0.000 2.159 116 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 116 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 116 G C 0.301 175.200 174.900 -0.003 0.000 0.977 116 G CA -0.163 44.928 45.100 -0.016 0.000 0.652 116 G HN 0.718 nan 8.290 nan 0.000 0.531 117 R N -0.110 120.392 120.500 0.003 0.000 2.856 117 R HA 0.735 5.075 4.340 0.000 0.000 0.258 117 R C -1.047 175.281 176.300 0.048 0.000 1.066 117 R CA -0.043 56.072 56.100 0.025 0.000 1.045 117 R CB 1.373 31.689 30.300 0.027 0.000 1.178 117 R HN 0.088 nan 8.270 nan 0.000 0.499 118 T N 0.872 115.467 114.554 0.068 0.000 2.886 118 T HA 0.412 4.762 4.350 0.000 0.000 0.292 118 T C -1.192 173.588 174.700 0.132 0.000 1.012 118 T CA -0.451 61.709 62.100 0.100 0.000 0.982 118 T CB 1.752 70.663 68.868 0.071 0.000 1.018 118 T HN 0.513 nan 8.240 nan 0.000 0.451 119 S N 1.276 117.098 115.700 0.203 0.000 2.566 119 S HA 0.852 5.322 4.470 0.000 0.000 0.298 119 S C -0.629 174.111 174.600 0.233 0.000 1.083 119 S CA -0.736 57.581 58.200 0.195 0.000 0.978 119 S CB 1.986 65.296 63.200 0.184 0.000 1.073 119 S HN 0.687 nan 8.310 nan 0.000 0.491 120 T N 2.587 117.266 114.554 0.209 0.000 2.971 120 T HA 0.690 5.040 4.350 0.000 0.000 0.304 120 T C -1.248 173.628 174.700 0.294 0.000 1.038 120 T CA -0.533 61.703 62.100 0.226 0.000 1.007 120 T CB 0.667 69.613 68.868 0.130 0.000 1.055 120 T HN 0.573 nan 8.240 nan 0.000 0.451 121 F N 0.735 120.724 119.950 0.065 0.000 2.741 121 F HA 0.819 5.346 4.527 -0.000 0.000 0.313 121 F C -1.166 174.657 175.800 0.038 0.000 1.153 121 F CA -0.909 57.123 58.000 0.054 0.000 0.931 121 F CB 1.226 40.268 39.000 0.070 0.000 1.335 121 F HN 0.587 nan 8.300 nan 0.000 0.460 122 S N 1.632 116.941 115.700 -0.651 0.000 2.588 122 S HA 0.902 5.372 4.470 0.000 0.000 0.275 122 S C -1.379 172.886 174.600 -0.558 0.000 1.130 122 S CA -0.610 57.126 58.200 -0.774 0.000 0.855 122 S CB 2.150 65.113 63.200 -0.395 0.000 1.116 122 S HN 1.521 nan 8.310 nan 0.000 0.472 123 F N -1.017 118.579 119.950 -0.590 0.000 2.654 123 F HA 0.741 5.268 4.527 -0.000 0.000 0.308 123 F C -1.023 174.620 175.800 -0.262 0.000 1.108 123 F CA -1.095 56.713 58.000 -0.320 0.000 0.957 123 F CB 1.530 40.389 39.000 -0.235 0.000 1.309 123 F HN 0.762 nan 8.300 nan 0.000 0.446 124 K N 2.329 122.729 120.400 -0.000 0.000 2.211 124 K HA 0.735 5.055 4.320 0.000 0.000 0.275 124 K C -0.462 176.178 176.600 0.067 0.000 1.024 124 K CA -0.683 55.557 56.287 -0.079 0.000 0.887 124 K CB 1.420 33.894 32.500 -0.043 0.000 1.084 124 K HN 0.964 nan 8.250 nan 0.000 0.463 125 A N 6.408 129.209 122.820 -0.033 0.000 2.797 125 A HA 0.152 4.472 4.320 0.000 0.000 0.296 125 A C 0.883 178.478 177.584 0.018 0.000 1.580 125 A CA -0.228 51.840 52.037 0.052 0.000 1.277 125 A CB -0.527 18.470 19.000 -0.005 0.000 1.101 125 A HN 0.954 nan 8.150 nan 0.000 0.562 126 L N 0.334 121.572 121.223 0.025 0.000 2.201 126 L HA -0.091 4.249 4.340 0.000 0.000 0.212 126 L C 0.965 177.855 176.870 0.034 0.000 1.105 126 L CA 1.048 55.899 54.840 0.019 0.000 0.775 126 L CB -0.230 41.839 42.059 0.016 0.000 0.913 126 L HN 0.681 nan 8.230 nan 0.000 0.440 127 Q N -0.141 119.689 119.800 0.050 0.000 2.347 127 Q HA 0.367 4.707 4.340 0.000 0.000 0.271 127 Q C -2.407 173.715 176.000 0.204 0.000 1.064 127 Q CA -2.093 53.777 55.803 0.112 0.000 0.800 127 Q CB 2.383 31.202 28.738 0.136 0.000 1.304 127 Q HN -0.136 nan 8.270 nan 0.000 0.438 128 P HA 0.335 nan 4.420 nan 0.000 0.272 128 P C -0.166 177.271 177.300 0.229 0.000 1.230 128 P CA 0.291 63.498 63.100 0.178 0.000 0.788 128 P CB 1.069 32.827 31.700 0.097 0.000 0.949 129 G N 0.173 109.043 108.800 0.118 0.000 2.359 129 G HA2 0.301 4.261 3.960 0.000 0.000 0.293 129 G HA3 0.301 4.261 3.960 0.000 0.000 0.293 129 G C -2.419 172.281 174.900 -0.332 0.000 1.300 129 G CA -0.687 44.285 45.100 -0.213 0.000 0.888 129 G HN 0.629 nan 8.290 nan 0.000 0.541 130 L N 0.779 121.678 121.223 -0.539 0.000 2.345 130 L HA 0.790 5.130 4.340 0.000 0.000 0.274 130 L C -1.448 175.204 176.870 -0.363 0.000 0.999 130 L CA -1.088 53.589 54.840 -0.271 0.000 0.849 130 L CB 0.538 42.538 42.059 -0.097 0.000 1.220 130 L HN 0.517 nan 8.230 nan 0.000 0.422 131 Y N 4.980 125.349 120.300 0.113 0.000 2.360 131 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 131 Y C 0.383 176.355 175.900 0.120 0.000 1.039 131 Y CA -1.028 57.167 58.100 0.157 0.000 1.109 131 Y CB 1.511 40.091 38.460 0.201 0.000 1.201 131 Y HN 0.317 nan 8.280 nan 0.000 0.458 132 I N 3.937 124.627 120.570 0.199 0.000 2.638 132 I HA 0.028 4.199 4.170 0.000 0.000 0.286 132 I C -0.376 175.629 176.117 -0.186 0.000 1.088 132 I CA -0.534 60.741 61.300 -0.041 0.000 1.397 132 I CB 0.604 38.548 38.000 -0.093 0.000 1.414 132 I HN 0.640 nan 8.210 nan 0.000 0.566 133 Y N 3.874 124.088 120.300 -0.145 0.000 2.512 133 Y HA 0.745 5.295 4.550 -0.000 0.000 0.348 133 Y C -0.721 175.084 175.900 -0.158 0.000 0.990 133 Y CA -1.232 56.653 58.100 -0.360 0.000 1.033 133 Y CB 1.168 39.325 38.460 -0.504 0.000 1.259 133 Y HN 0.708 nan 8.280 nan 0.000 0.461 134 H N 0.064 119.201 119.070 0.112 0.000 3.003 134 H HA 0.495 5.051 4.556 0.000 0.000 0.327 134 H C -1.457 174.109 175.328 0.397 0.000 1.353 134 H CA -1.601 54.662 56.048 0.359 0.000 1.142 134 H CB 0.722 30.632 29.762 0.247 0.000 1.864 134 H HN 1.114 nan 8.280 nan 0.000 0.529 135 C N 1.300 121.014 119.300 0.690 0.000 2.644 135 C HA 0.730 5.190 4.460 0.000 0.000 0.417 135 C C 1.212 176.451 174.990 0.416 0.000 1.304 135 C CA 0.526 59.829 59.018 0.475 0.000 2.035 135 C CB -1.038 26.938 27.740 0.393 0.000 2.673 135 C HN 0.932 nan 8.230 nan 0.000 0.602 136 A N 5.155 128.094 122.820 0.198 0.000 2.705 136 A HA 0.494 4.814 4.320 0.000 0.000 0.294 136 A C -0.187 177.409 177.584 0.021 0.000 1.039 136 A CA -0.105 52.026 52.037 0.156 0.000 1.005 136 A CB -0.041 19.034 19.000 0.125 0.000 1.192 136 A HN 0.742 nan 8.150 nan 0.000 0.513 137 V N 1.194 121.006 119.914 -0.170 0.000 2.546 137 V HA 0.530 4.650 4.120 0.000 0.000 0.284 137 V C 0.988 176.939 176.094 -0.239 0.000 1.050 137 V CA -0.223 61.914 62.300 -0.273 0.000 0.981 137 V CB 1.291 32.751 31.823 -0.605 0.000 0.990 137 V HN 0.636 nan 8.190 nan 0.000 0.474 138 A N 7.521 130.329 122.820 -0.019 0.000 2.488 138 A HA 0.501 4.821 4.320 0.000 0.000 0.249 138 A C -1.917 175.781 177.584 0.190 0.000 1.083 138 A CA -0.917 51.167 52.037 0.078 0.000 0.768 138 A CB -0.207 18.833 19.000 0.067 0.000 1.017 138 A HN 0.692 nan 8.150 nan 0.000 0.496 139 P HA 0.194 nan 4.420 nan 0.000 0.287 139 P C 0.976 178.417 177.300 0.235 0.000 1.307 139 P CA -0.321 62.896 63.100 0.194 0.000 0.777 139 P CB 1.125 32.918 31.700 0.155 0.000 0.883 140 V N 4.391 124.392 119.914 0.145 0.000 2.278 140 V HA -0.278 3.842 4.120 0.000 0.000 0.251 140 V C 2.742 178.910 176.094 0.124 0.000 1.062 140 V CA 2.817 65.201 62.300 0.140 0.000 1.038 140 V CB -1.684 30.201 31.823 0.103 0.000 0.646 140 V HN 0.728 nan 8.190 nan 0.000 0.447 141 G N -1.394 107.444 108.800 0.064 0.000 2.450 141 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 141 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 141 G C 1.618 176.487 174.900 -0.053 0.000 1.130 141 G CA 1.217 46.322 45.100 0.008 0.000 0.760 141 G HN 0.484 nan 8.290 nan 0.000 0.557 142 M N -0.686 118.863 119.600 -0.086 0.000 2.123 142 M HA 0.017 4.497 4.480 0.000 0.000 0.263 142 M C 2.398 178.483 176.300 -0.357 0.000 1.069 142 M CA 1.137 56.164 55.300 -0.456 0.000 1.133 142 M CB -0.219 32.117 32.600 -0.439 0.000 1.356 142 M HN 0.271 nan 8.290 nan 0.000 0.415 143 H N -0.073 118.996 119.070 -0.001 0.000 2.387 143 H HA -0.135 4.421 4.556 0.000 0.000 0.299 143 H C 2.086 177.490 175.328 0.126 0.000 1.099 143 H CA 2.049 58.248 56.048 0.251 0.000 1.315 143 H CB -0.174 29.805 29.762 0.362 0.000 1.380 143 H HN 0.453 nan 8.280 nan 0.000 0.513 144 I N 0.453 121.133 120.570 0.183 0.000 2.233 144 I HA -0.173 3.997 4.170 0.000 0.000 0.243 144 I C 2.827 179.005 176.117 0.102 0.000 1.093 144 I CA 0.775 62.185 61.300 0.183 0.000 1.380 144 I CB -0.222 37.815 38.000 0.060 0.000 1.067 144 I HN 0.135 nan 8.210 nan 0.000 0.413 145 A N 0.718 123.495 122.820 -0.072 0.000 2.024 145 A HA -0.195 4.125 4.320 0.000 0.000 0.220 145 A C 1.875 179.343 177.584 -0.193 0.000 1.164 145 A CA 1.692 53.644 52.037 -0.142 0.000 0.643 145 A CB -0.594 18.373 19.000 -0.056 0.000 0.806 145 A HN 0.418 nan 8.150 nan 0.000 0.451 146 N N -1.000 117.564 118.700 -0.227 0.000 2.515 146 N HA 0.109 4.849 4.740 0.000 0.000 0.185 146 N C 1.108 176.718 175.510 0.165 0.000 1.109 146 N CA 1.169 54.149 53.050 -0.117 0.000 0.903 146 N CB 0.416 38.451 38.487 -0.753 0.000 0.969 146 N HN 0.675 nan 8.380 nan 0.000 0.450 147 G N -0.147 108.682 108.800 0.048 0.000 2.205 147 G HA2 -0.184 3.776 3.960 0.000 0.000 0.180 147 G HA3 -0.184 3.776 3.960 0.000 0.000 0.180 147 G C 0.057 174.667 174.900 -0.483 0.000 1.004 147 G CA -0.446 44.567 45.100 -0.144 0.000 0.670 147 G HN 0.183 nan 8.290 nan 0.000 0.496 148 M N 1.477 120.965 119.600 -0.187 0.000 3.254 148 M HA 0.491 4.971 4.480 0.000 0.000 0.257 148 M C -0.109 176.387 176.300 0.327 0.000 1.490 148 M CA 0.108 55.340 55.300 -0.113 0.000 1.620 148 M CB -0.848 31.685 32.600 -0.111 0.000 1.157 148 M HN 0.443 nan 8.290 nan 0.000 0.541 149 Y N -1.226 119.338 120.300 0.440 0.000 2.641 149 Y HA 0.889 5.439 4.550 -0.000 0.000 0.333 149 Y C -0.487 175.371 175.900 -0.069 0.000 1.174 149 Y CA -1.464 56.772 58.100 0.226 0.000 1.057 149 Y CB 0.718 39.239 38.460 0.102 0.000 1.322 149 Y HN 0.376 nan 8.280 nan 0.000 0.457 150 G N 0.749 109.256 108.800 -0.487 0.000 2.634 150 G HA2 0.633 4.593 3.960 0.000 0.000 0.309 150 G HA3 0.633 4.593 3.960 0.000 0.000 0.309 150 G C -2.454 172.063 174.900 -0.639 0.000 1.299 150 G CA -1.189 43.545 45.100 -0.609 0.000 0.798 150 G HN 0.743 nan 8.290 nan 0.000 0.490 151 L N 0.221 121.360 121.223 -0.139 0.000 2.370 151 L HA 0.705 5.045 4.340 0.000 0.000 0.266 151 L C -0.953 176.034 176.870 0.196 0.000 1.002 151 L CA -0.916 53.958 54.840 0.057 0.000 0.818 151 L CB 2.471 44.606 42.059 0.126 0.000 1.325 151 L HN 0.557 nan 8.230 nan 0.000 0.418 152 I N 3.335 124.075 120.570 0.284 0.000 2.439 152 I HA 0.355 4.525 4.170 0.000 0.000 0.285 152 I C -1.316 174.892 176.117 0.152 0.000 1.021 152 I CA -0.794 60.655 61.300 0.248 0.000 1.091 152 I CB 1.720 39.959 38.000 0.398 0.000 1.242 152 I HN 0.458 nan 8.210 nan 0.000 0.439 153 L N 8.997 130.206 121.223 -0.023 0.000 2.276 153 L HA 0.500 4.840 4.340 0.000 0.000 0.286 153 L C -1.119 175.751 176.870 0.000 0.000 1.061 153 L CA 0.022 54.818 54.840 -0.074 0.000 0.807 153 L CB 1.447 43.321 42.059 -0.308 0.000 1.177 153 L HN 0.413 nan 8.230 nan 0.000 0.429 154 V N 5.652 125.616 119.914 0.084 0.000 2.304 154 V HA 0.344 4.464 4.120 0.000 0.000 0.278 154 V C 0.196 176.315 176.094 0.042 0.000 1.018 154 V CA -0.722 61.632 62.300 0.090 0.000 0.814 154 V CB 0.715 32.664 31.823 0.210 0.000 1.021 154 V HN 0.797 nan 8.190 nan 0.000 0.440 155 E N 5.564 125.757 120.200 -0.012 0.000 2.408 155 E HA 0.191 4.541 4.350 0.000 0.000 0.259 155 E C -2.392 174.209 176.600 0.001 0.000 1.110 155 E CA -1.464 54.925 56.400 -0.019 0.000 0.929 155 E CB 0.551 30.224 29.700 -0.045 0.000 0.971 155 E HN 0.424 nan 8.360 nan 0.000 0.438 156 P HA 0.019 nan 4.420 nan 0.000 0.275 156 P C 0.238 177.538 177.300 0.001 0.000 1.228 156 P CA -0.256 62.857 63.100 0.021 0.000 0.786 156 P CB 0.673 32.395 31.700 0.037 0.000 0.927 157 K N 1.815 122.215 120.400 0.000 0.000 2.107 157 K HA -0.243 4.078 4.320 0.000 0.000 0.211 157 K C 1.166 177.755 176.600 -0.019 0.000 1.049 157 K CA 2.050 58.328 56.287 -0.015 0.000 0.927 157 K CB -0.368 32.130 32.500 -0.005 0.000 0.714 157 K HN 0.564 nan 8.250 nan 0.000 0.452 158 E N -0.230 119.968 120.200 -0.004 0.000 2.427 158 E HA 0.083 4.433 4.350 0.000 0.000 0.196 158 E C 0.904 177.499 176.600 -0.008 0.000 1.028 158 E CA 0.474 56.872 56.400 -0.003 0.000 0.864 158 E CB 0.016 29.721 29.700 0.009 0.000 0.813 158 E HN 0.423 nan 8.360 nan 0.000 0.514 159 G N -0.145 108.649 108.800 -0.011 0.000 2.757 159 G HA2 -0.194 3.766 3.960 0.000 0.000 0.638 159 G HA3 -0.194 3.766 3.960 0.000 0.000 0.638 159 G C -0.791 174.111 174.900 0.004 0.000 1.344 159 G CA -0.635 44.456 45.100 -0.015 0.000 0.855 159 G HN 0.103 nan 8.290 nan 0.000 0.537 160 L N 0.631 121.855 121.223 0.002 0.000 2.334 160 L HA 0.562 4.902 4.340 0.000 0.000 0.270 160 L C -1.665 175.216 176.870 0.018 0.000 1.018 160 L CA -1.988 52.864 54.840 0.020 0.000 0.811 160 L CB 1.647 43.712 42.059 0.010 0.000 1.271 160 L HN 0.458 nan 8.230 nan 0.000 0.443 161 P HA 0.065 nan 4.420 nan 0.000 0.267 161 P C -0.957 176.343 177.300 0.000 0.000 1.200 161 P CA -0.301 62.810 63.100 0.019 0.000 0.772 161 P CB 0.326 32.046 31.700 0.033 0.000 0.855 162 K N 1.284 121.679 120.400 -0.008 0.000 2.382 162 K HA 0.326 4.646 4.320 0.000 0.000 0.275 162 K C -0.200 176.381 176.600 -0.031 0.000 1.009 162 K CA -0.051 56.224 56.287 -0.020 0.000 0.970 162 K CB 0.510 32.999 32.500 -0.019 0.000 0.934 162 K HN 0.179 nan 8.250 nan 0.000 0.479 163 V N 1.766 121.651 119.914 -0.048 0.000 3.049 163 V HA 0.072 4.192 4.120 0.000 0.000 0.309 163 V C 0.614 176.658 176.094 -0.084 0.000 1.148 163 V CA -0.732 61.524 62.300 -0.073 0.000 0.990 163 V CB 2.232 33.993 31.823 -0.104 0.000 1.039 163 V HN 0.672 nan 8.190 nan 0.000 0.430 164 D N 1.060 121.405 120.400 -0.092 0.000 2.123 164 D HA 0.033 4.673 4.640 0.000 0.000 0.200 164 D C 0.356 176.575 176.300 -0.134 0.000 0.976 164 D CA 1.319 55.267 54.000 -0.088 0.000 0.831 164 D CB 0.370 41.133 40.800 -0.062 0.000 0.974 164 D HN 0.426 nan 8.370 nan 0.000 0.469 165 K N 0.683 120.960 120.400 -0.205 0.000 2.468 165 K HA 0.460 4.780 4.320 0.000 0.000 0.252 165 K C -0.748 175.533 176.600 -0.532 0.000 0.932 165 K CA -0.453 55.609 56.287 -0.375 0.000 0.794 165 K CB 2.865 35.146 32.500 -0.365 0.000 1.241 165 K HN -0.121 nan 8.250 nan 0.000 0.428 166 E N 1.849 121.656 120.200 -0.654 0.000 2.248 166 E HA 0.479 4.829 4.350 0.000 0.000 0.267 166 E C -1.307 174.929 176.600 -0.607 0.000 0.877 166 E CA -0.636 55.496 56.400 -0.446 0.000 0.759 166 E CB 1.695 31.359 29.700 -0.060 0.000 1.182 166 E HN 0.294 nan 8.360 nan 0.000 0.418 167 F N 1.483 121.511 119.950 0.130 0.000 2.565 167 F HA 0.295 4.822 4.527 -0.000 0.000 0.313 167 F C -0.861 175.112 175.800 0.288 0.000 1.091 167 F CA -1.187 56.912 58.000 0.165 0.000 0.915 167 F CB 1.426 40.479 39.000 0.089 0.000 1.208 167 F HN 0.419 nan 8.300 nan 0.000 0.453 168 Y N 4.518 125.008 120.300 0.317 0.000 2.434 168 Y HA 0.712 5.262 4.550 0.000 0.000 0.341 168 Y C -1.259 174.743 175.900 0.171 0.000 0.965 168 Y CA -1.941 56.288 58.100 0.214 0.000 1.205 168 Y CB 0.350 38.899 38.460 0.148 0.000 1.121 168 Y HN 0.452 nan 8.280 nan 0.000 0.507 169 I N 6.668 127.334 120.570 0.160 0.000 2.466 169 I HA 0.449 4.619 4.170 0.000 0.000 0.289 169 I C -1.171 174.938 176.117 -0.013 0.000 1.026 169 I CA -0.788 60.500 61.300 -0.020 0.000 1.078 169 I CB 2.059 40.002 38.000 -0.096 0.000 1.249 169 I HN 0.255 nan 8.210 nan 0.000 0.429 170 V N 5.845 125.767 119.914 0.014 0.000 2.443 170 V HA 0.365 4.485 4.120 0.000 0.000 0.293 170 V C -0.218 176.008 176.094 0.219 0.000 1.021 170 V CA -0.643 61.710 62.300 0.088 0.000 0.848 170 V CB 1.556 33.419 31.823 0.066 0.000 0.998 170 V HN 0.736 nan 8.190 nan 0.000 0.424 171 Q N 2.365 122.284 119.800 0.199 0.000 2.306 171 Q HA 0.698 5.038 4.340 0.000 0.000 0.241 171 Q C -0.001 175.986 176.000 -0.023 0.000 0.948 171 Q CA -0.097 55.787 55.803 0.135 0.000 0.886 171 Q CB 1.771 30.586 28.738 0.128 0.000 1.227 171 Q HN 0.962 nan 8.270 nan 0.000 0.457 172 G N 2.263 111.067 108.800 0.006 0.000 2.742 172 G HA2 0.303 4.263 3.960 0.000 0.000 0.296 172 G HA3 0.303 4.263 3.960 0.000 0.000 0.296 172 G C -1.854 173.024 174.900 -0.038 0.000 1.436 172 G CA -0.730 44.329 45.100 -0.068 0.000 0.928 172 G HN 0.743 nan 8.290 nan 0.000 0.520 173 D N 0.271 120.558 120.400 -0.189 0.000 2.217 173 D HA 0.573 5.213 4.640 0.000 0.000 0.243 173 D C -1.109 174.956 176.300 -0.391 0.000 1.054 173 D CA -0.355 53.544 54.000 -0.168 0.000 0.838 173 D CB 2.145 42.875 40.800 -0.116 0.000 1.162 173 D HN 0.131 nan 8.370 nan 0.000 0.472 174 F N 0.706 120.459 119.950 -0.329 0.000 2.508 174 F HA 0.339 4.866 4.527 0.000 0.000 0.325 174 F C -0.649 174.847 175.800 -0.506 0.000 1.090 174 F CA -1.078 56.751 58.000 -0.284 0.000 0.945 174 F CB 1.728 40.518 39.000 -0.350 0.000 1.156 174 F HN 0.209 nan 8.300 nan 0.000 0.463 175 Y N 0.998 121.423 120.300 0.208 0.000 2.345 175 Y HA 0.449 4.999 4.550 0.000 0.000 0.331 175 Y C 0.170 176.121 175.900 0.085 0.000 0.959 175 Y CA -0.900 57.247 58.100 0.077 0.000 1.204 175 Y CB 1.565 39.975 38.460 -0.084 0.000 1.135 175 Y HN 0.430 nan 8.280 nan 0.000 0.477 176 T N 2.911 117.570 114.554 0.175 0.000 2.895 176 T HA 0.181 4.531 4.350 0.000 0.000 0.283 176 T C 1.180 175.930 174.700 0.083 0.000 1.014 176 T CA -0.899 61.315 62.100 0.190 0.000 1.037 176 T CB 1.604 70.633 68.868 0.268 0.000 1.006 176 T HN 0.704 nan 8.240 nan 0.000 0.468 177 K N 1.806 122.243 120.400 0.063 0.000 2.026 177 K HA -0.005 4.315 4.320 0.000 0.000 0.208 177 K C 1.114 177.728 176.600 0.023 0.000 1.048 177 K CA 0.906 57.203 56.287 0.015 0.000 0.929 177 K CB -0.469 32.038 32.500 0.011 0.000 0.713 177 K HN 0.689 nan 8.250 nan 0.000 0.439 178 G N 1.408 110.237 108.800 0.048 0.000 2.562 178 G HA2 0.160 4.120 3.960 0.000 0.000 0.275 178 G HA3 0.160 4.120 3.960 0.000 0.000 0.275 178 G C -0.920 173.996 174.900 0.027 0.000 1.196 178 G CA -0.673 44.449 45.100 0.037 0.000 0.908 178 G HN 0.338 nan 8.290 nan 0.000 0.524 179 K N 0.358 120.756 120.400 -0.002 0.000 2.107 179 K HA 0.338 4.658 4.320 0.000 0.000 0.251 179 K C 0.174 176.724 176.600 -0.082 0.000 1.012 179 K CA -0.897 55.360 56.287 -0.051 0.000 0.920 179 K CB 0.869 33.335 32.500 -0.056 0.000 1.033 179 K HN 0.257 nan 8.250 nan 0.000 0.478 180 K N 0.573 120.828 120.400 -0.242 0.000 2.511 180 K HA -0.157 4.163 4.320 0.000 0.000 0.277 180 K C 0.710 177.229 176.600 -0.135 0.000 1.025 180 K CA 1.809 57.830 56.287 -0.443 0.000 1.112 180 K CB -0.362 31.798 32.500 -0.568 0.000 0.859 180 K HN 0.983 nan 8.250 nan 0.000 0.485 181 G N 2.340 111.161 108.800 0.035 0.000 2.254 181 G HA2 -0.275 3.685 3.960 0.000 0.000 0.225 181 G HA3 -0.275 3.685 3.960 0.000 0.000 0.225 181 G C 0.157 175.104 174.900 0.077 0.000 1.003 181 G CA 0.122 45.264 45.100 0.069 0.000 0.622 181 G HN 0.951 nan 8.290 nan 0.000 0.507 182 A N 1.444 124.308 122.820 0.075 0.000 2.548 182 A HA 0.507 4.827 4.320 0.000 0.000 0.247 182 A C 0.853 178.483 177.584 0.076 0.000 1.067 182 A CA 0.608 52.683 52.037 0.063 0.000 0.757 182 A CB 0.205 19.240 19.000 0.059 0.000 0.996 182 A HN 0.430 nan 8.150 nan 0.000 0.504 183 Q N 0.935 120.767 119.800 0.054 0.000 2.443 183 Q HA 0.490 4.830 4.340 0.000 0.000 0.232 183 Q C 0.938 176.964 176.000 0.044 0.000 1.026 183 Q CA 1.111 56.943 55.803 0.048 0.000 0.924 183 Q CB 0.690 29.449 28.738 0.034 0.000 1.256 183 Q HN 1.839 nan 8.270 nan 0.000 0.519 184 G N -0.247 108.576 108.800 0.038 0.000 2.660 184 G HA2 -0.242 3.718 3.960 0.000 0.000 0.215 184 G HA3 -0.242 3.718 3.960 0.000 0.000 0.215 184 G C -1.154 173.767 174.900 0.036 0.000 1.345 184 G CA -0.375 44.744 45.100 0.033 0.000 0.877 184 G HN 0.534 nan 8.290 nan 0.000 0.549 185 L N 0.819 122.058 121.223 0.026 0.000 2.369 185 L HA 0.520 4.860 4.340 0.000 0.000 0.279 185 L C 0.275 177.160 176.870 0.024 0.000 1.108 185 L CA -0.131 54.719 54.840 0.017 0.000 0.852 185 L CB 0.739 42.798 42.059 0.001 0.000 1.169 185 L HN 0.526 nan 8.230 nan 0.000 0.452 186 Q N 7.075 126.903 119.800 0.048 0.000 2.347 186 Q HA 0.461 4.801 4.340 0.000 0.000 0.262 186 Q C -2.291 173.748 176.000 0.065 0.000 0.980 186 Q CA -1.924 53.930 55.803 0.086 0.000 0.867 186 Q CB 1.355 30.187 28.738 0.156 0.000 1.242 186 Q HN 0.499 nan 8.270 nan 0.000 0.453 187 P HA 0.089 nan 4.420 nan 0.000 0.274 187 P C -0.346 177.016 177.300 0.103 0.000 1.231 187 P CA -0.506 62.587 63.100 -0.011 0.000 0.790 187 P CB 0.397 32.096 31.700 -0.001 0.000 0.951 188 F N 1.909 121.822 119.950 -0.062 0.000 2.553 188 F HA 0.137 4.664 4.527 -0.000 0.000 0.356 188 F C 0.394 176.228 175.800 0.057 0.000 1.142 188 F CA 0.358 58.399 58.000 0.069 0.000 1.322 188 F CB 0.228 39.181 39.000 -0.078 0.000 1.126 188 F HN 0.191 nan 8.300 nan 0.000 0.599 189 D N 6.188 126.053 120.400 -0.893 0.000 2.469 189 D HA 0.100 4.740 4.640 0.000 0.000 0.251 189 D C 0.585 176.292 176.300 -0.989 0.000 1.173 189 D CA -0.391 53.219 54.000 -0.649 0.000 0.882 189 D CB 1.505 42.150 40.800 -0.258 0.000 1.129 189 D HN 0.772 nan 8.370 nan 0.000 0.549 190 M N 3.446 122.630 119.600 -0.693 0.000 2.117 190 M HA -0.118 4.362 4.480 0.000 0.000 0.262 190 M C 0.892 177.043 176.300 -0.248 0.000 1.065 190 M CA 1.713 56.790 55.300 -0.372 0.000 1.114 190 M CB -0.116 32.460 32.600 -0.041 0.000 1.361 190 M HN 0.246 nan 8.290 nan 0.000 0.408 191 D N 0.148 120.437 120.400 -0.184 0.000 2.117 191 D HA -0.154 4.486 4.640 0.000 0.000 0.197 191 D C 1.930 178.162 176.300 -0.113 0.000 0.987 191 D CA 1.343 55.274 54.000 -0.115 0.000 0.829 191 D CB -0.228 40.526 40.800 -0.077 0.000 0.961 191 D HN 0.466 nan 8.370 nan 0.000 0.460 192 K N 0.440 120.769 120.400 -0.117 0.000 2.103 192 K HA 0.042 4.362 4.320 0.000 0.000 0.204 192 K C 2.123 178.678 176.600 -0.076 0.000 1.052 192 K CA 0.884 57.173 56.287 0.002 0.000 0.945 192 K CB 0.009 32.581 32.500 0.121 0.000 0.722 192 K HN 0.013 nan 8.250 nan 0.000 0.443 193 A N 1.162 123.706 122.820 -0.461 0.000 1.858 193 A HA -0.136 4.184 4.320 0.000 0.000 0.216 193 A C 2.373 179.686 177.584 -0.452 0.000 1.190 193 A CA 1.489 52.913 52.037 -1.022 0.000 0.617 193 A CB -0.771 17.817 19.000 -0.687 0.000 0.827 193 A HN 0.061 nan 8.150 nan 0.000 0.443 194 V N -0.229 119.545 119.914 -0.234 0.000 2.407 194 V HA -0.227 3.893 4.120 0.000 0.000 0.248 194 V C 2.883 178.927 176.094 -0.083 0.000 1.055 194 V CA 1.913 64.140 62.300 -0.121 0.000 1.049 194 V CB -1.038 30.741 31.823 -0.074 0.000 0.662 194 V HN 0.611 nan 8.190 nan 0.000 0.455 195 A N -1.355 121.424 122.820 -0.068 0.000 2.206 195 A HA -0.025 4.295 4.320 0.000 0.000 0.211 195 A C 0.998 178.591 177.584 0.014 0.000 1.158 195 A CA 0.633 52.658 52.037 -0.020 0.000 0.761 195 A CB -0.351 18.643 19.000 -0.009 0.000 0.801 195 A HN 0.674 nan 8.150 nan 0.000 0.473 196 E N -0.675 119.536 120.200 0.019 0.000 2.416 196 E HA -0.161 4.189 4.350 0.000 0.000 0.249 196 E C -0.928 175.798 176.600 0.209 0.000 1.124 196 E CA 0.550 57.026 56.400 0.126 0.000 0.732 196 E CB -1.569 28.171 29.700 0.066 0.000 1.286 196 E HN 0.768 nan 8.360 nan 0.000 0.394 197 Q N 0.089 120.063 119.800 0.290 0.000 2.788 197 Q HA 0.246 4.586 4.340 0.000 0.000 0.261 197 Q C -2.299 173.782 176.000 0.135 0.000 1.029 197 Q CA -1.477 54.422 55.803 0.160 0.000 0.848 197 Q CB 1.668 30.453 28.738 0.079 0.000 1.185 197 Q HN 0.182 nan 8.270 nan 0.000 0.482 198 P HA 0.102 nan 4.420 nan 0.000 0.274 198 P C 0.236 177.358 177.300 -0.296 0.000 1.237 198 P CA -0.099 62.635 63.100 -0.612 0.000 0.793 198 P CB 1.587 32.821 31.700 -0.776 0.000 0.977 199 E N 0.087 120.113 120.200 -0.290 0.000 2.290 199 E HA 0.063 4.413 4.350 0.000 0.000 0.197 199 E C -0.087 176.213 176.600 -0.501 0.000 0.948 199 E CA 0.943 57.150 56.400 -0.323 0.000 0.895 199 E CB 0.022 29.565 29.700 -0.262 0.000 0.865 199 E HN 0.523 nan 8.360 nan 0.000 0.486 200 Y N -0.437 119.763 120.300 -0.167 0.000 2.425 200 Y HA 0.434 4.984 4.550 -0.000 0.000 0.344 200 Y C -0.316 175.534 175.900 -0.085 0.000 0.969 200 Y CA -0.981 57.044 58.100 -0.125 0.000 1.052 200 Y CB 2.181 40.543 38.460 -0.163 0.000 1.215 200 Y HN -0.394 nan 8.280 nan 0.000 0.451 201 V N 4.407 124.347 119.914 0.043 0.000 2.482 201 V HA 0.712 4.832 4.120 0.000 0.000 0.295 201 V C -0.750 175.283 176.094 -0.101 0.000 1.026 201 V CA -0.772 61.512 62.300 -0.028 0.000 0.856 201 V CB 1.424 33.185 31.823 -0.103 0.000 1.001 201 V HN 0.636 nan 8.190 nan 0.000 0.424 202 V N 1.055 120.920 119.914 -0.082 0.000 3.181 202 V HA 0.759 4.879 4.120 0.000 0.000 0.308 202 V C -1.360 174.603 176.094 -0.219 0.000 1.214 202 V CA -0.976 61.219 62.300 -0.175 0.000 1.053 202 V CB 2.467 34.261 31.823 -0.048 0.000 1.069 202 V HN 0.437 nan 8.190 nan 0.000 0.441 203 F N 1.222 121.228 119.950 0.094 0.000 2.415 203 F HA 0.576 5.103 4.527 -0.000 0.000 0.348 203 F C 0.988 176.828 175.800 0.066 0.000 1.119 203 F CA -0.464 57.589 58.000 0.088 0.000 1.069 203 F CB 0.655 39.708 39.000 0.089 0.000 1.124 203 F HN 0.850 nan 8.300 nan 0.000 0.472 204 N N 2.004 120.848 118.700 0.240 0.000 2.756 204 N HA -0.202 4.538 4.740 0.000 0.000 0.248 204 N C 1.057 176.598 175.510 0.052 0.000 1.062 204 N CA 0.180 53.305 53.050 0.125 0.000 0.696 204 N CB -0.930 37.614 38.487 0.094 0.000 0.946 204 N HN 1.166 nan 8.380 nan 0.000 0.548 205 G N -0.651 108.159 108.800 0.017 0.000 2.322 205 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 205 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 205 G C -0.084 174.322 174.900 -0.824 0.000 0.992 205 G CA 1.322 46.212 45.100 -0.349 0.000 0.624 205 G HN 0.746 nan 8.290 nan 0.000 0.543 206 H N -1.334 117.653 119.070 -0.139 0.000 2.961 206 H HA 0.475 5.031 4.556 0.000 0.000 0.371 206 H C -0.416 174.855 175.328 -0.096 0.000 1.190 206 H CA -0.622 55.325 56.048 -0.168 0.000 1.138 206 H CB 1.732 31.408 29.762 -0.144 0.000 1.816 206 H HN 0.102 nan 8.280 nan 0.000 0.551 207 V N 1.376 121.304 119.914 0.024 0.000 2.529 207 V HA 0.161 4.281 4.120 0.000 0.000 0.292 207 V C 1.370 177.500 176.094 0.060 0.000 1.028 207 V CA 1.596 63.923 62.300 0.045 0.000 1.074 207 V CB 0.512 32.376 31.823 0.068 0.000 0.958 207 V HN 1.202 nan 8.190 nan 0.000 0.481 208 G N 4.208 113.048 108.800 0.067 0.000 2.162 208 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 208 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 208 G C 1.028 175.964 174.900 0.059 0.000 0.976 208 G CA 0.487 45.622 45.100 0.058 0.000 0.655 208 G HN 1.361 nan 8.290 nan 0.000 0.533 209 A N -0.483 122.392 122.820 0.091 0.000 1.986 209 A HA 0.240 4.560 4.320 0.000 0.000 0.220 209 A C 1.919 179.545 177.584 0.071 0.000 1.171 209 A CA 1.800 53.890 52.037 0.090 0.000 0.640 209 A CB -0.180 18.920 19.000 0.168 0.000 0.811 209 A HN 1.069 nan 8.150 nan 0.000 0.451 210 L N -0.586 120.689 121.223 0.086 0.000 3.202 210 L HA 0.252 4.592 4.340 0.000 0.000 0.278 210 L C -0.363 176.527 176.870 0.034 0.000 1.268 210 L CA -0.354 54.516 54.840 0.050 0.000 1.034 210 L CB 0.513 42.600 42.059 0.047 0.000 1.407 210 L HN 0.074 nan 8.230 nan 0.000 0.581 211 T N -1.050 113.528 114.554 0.040 0.000 2.887 211 T HA 0.717 5.067 4.350 0.000 0.000 0.292 211 T C 0.570 175.282 174.700 0.021 0.000 1.087 211 T CA 0.275 62.394 62.100 0.032 0.000 1.009 211 T CB 2.379 71.274 68.868 0.045 0.000 1.203 211 T HN 0.388 nan 8.240 nan 0.000 0.518 212 G N 1.702 110.513 108.800 0.018 0.000 2.591 212 G HA2 -0.293 3.667 3.960 0.000 0.000 0.298 212 G HA3 -0.293 3.667 3.960 0.000 0.000 0.298 212 G C 0.537 175.444 174.900 0.012 0.000 1.195 212 G CA 0.686 45.795 45.100 0.014 0.000 0.989 212 G HN 0.730 nan 8.290 nan 0.000 0.551 213 D N 1.620 122.025 120.400 0.009 0.000 2.309 213 D HA -0.035 4.605 4.640 0.000 0.000 0.212 213 D C 1.763 178.070 176.300 0.010 0.000 0.968 213 D CA 1.050 55.055 54.000 0.008 0.000 0.882 213 D CB -0.163 40.639 40.800 0.003 0.000 0.918 213 D HN 0.369 nan 8.370 nan 0.000 0.503 214 N N 0.442 119.148 118.700 0.009 0.000 2.235 214 N HA 0.127 4.867 4.740 0.000 0.000 0.209 214 N C 0.334 175.850 175.510 0.010 0.000 1.122 214 N CA -0.094 52.963 53.050 0.012 0.000 0.845 214 N CB 0.664 39.157 38.487 0.010 0.000 1.004 214 N HN 0.017 nan 8.380 nan 0.000 0.499 215 A N 0.866 123.689 122.820 0.005 0.000 2.492 215 A HA 0.249 4.569 4.320 0.000 0.000 0.236 215 A C 0.645 178.207 177.584 -0.036 0.000 1.078 215 A CA -0.066 51.963 52.037 -0.014 0.000 0.773 215 A CB 0.211 19.210 19.000 -0.001 0.000 1.023 215 A HN 0.245 nan 8.150 nan 0.000 0.504 216 L N 1.022 122.171 121.223 -0.124 0.000 2.453 216 L HA 0.376 4.716 4.340 0.000 0.000 0.261 216 L C 0.345 177.169 176.870 -0.076 0.000 1.179 216 L CA -0.360 54.337 54.840 -0.237 0.000 0.813 216 L CB 0.328 41.906 42.059 -0.801 0.000 1.110 216 L HN 0.579 nan 8.230 nan 0.000 0.466 217 K N 1.224 121.671 120.400 0.078 0.000 2.426 217 K HA 0.872 5.192 4.320 0.000 0.000 0.251 217 K C -1.071 175.687 176.600 0.264 0.000 0.941 217 K CA -0.587 55.790 56.287 0.151 0.000 0.808 217 K CB 2.417 34.995 32.500 0.130 0.000 1.265 217 K HN 0.726 nan 8.250 nan 0.000 0.432 218 A N 0.308 123.245 122.820 0.195 0.000 2.599 218 A HA 0.771 5.091 4.320 0.000 0.000 0.290 218 A C -1.367 176.291 177.584 0.122 0.000 1.101 218 A CA -0.661 51.484 52.037 0.179 0.000 0.674 218 A CB 1.317 20.442 19.000 0.208 0.000 1.277 218 A HN 0.603 nan 8.150 nan 0.000 0.419 219 K N 0.083 120.538 120.400 0.092 0.000 2.259 219 K HA 0.889 5.209 4.320 0.000 0.000 0.249 219 K C 0.161 176.802 176.600 0.069 0.000 0.942 219 K CA -0.293 56.039 56.287 0.075 0.000 0.816 219 K CB 1.393 33.927 32.500 0.055 0.000 1.155 219 K HN 2.456 nan 8.250 nan 0.000 0.428 220 A N 0.130 122.994 122.820 0.072 0.000 2.567 220 A HA 0.477 4.797 4.320 0.000 0.000 0.240 220 A C 1.654 179.266 177.584 0.047 0.000 1.053 220 A CA 1.464 53.541 52.037 0.067 0.000 0.755 220 A CB -0.974 18.068 19.000 0.070 0.000 0.978 220 A HN 2.533 nan 8.150 nan 0.000 0.507 221 G N 1.543 110.367 108.800 0.041 0.000 2.232 221 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 221 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 221 G C 0.086 174.997 174.900 0.019 0.000 0.996 221 G CA 0.291 45.409 45.100 0.029 0.000 0.626 221 G HN 0.863 nan 8.290 nan 0.000 0.509 222 E N 1.413 121.623 120.200 0.018 0.000 2.383 222 E HA 0.513 4.863 4.350 0.000 0.000 0.264 222 E C 0.718 177.303 176.600 -0.026 0.000 1.050 222 E CA 0.536 56.934 56.400 -0.003 0.000 0.896 222 E CB 0.533 30.235 29.700 0.003 0.000 0.982 222 E HN 0.511 nan 8.360 nan 0.000 0.424 223 T N 1.307 115.830 114.554 -0.053 0.000 2.856 223 T HA 0.435 4.785 4.350 0.000 0.000 0.292 223 T C -0.135 174.464 174.700 -0.168 0.000 0.980 223 T CA -0.502 61.545 62.100 -0.089 0.000 1.091 223 T CB 0.512 69.338 68.868 -0.068 0.000 0.936 223 T HN 0.128 nan 8.240 nan 0.000 0.503 224 V N 3.706 123.438 119.914 -0.302 0.000 2.680 224 V HA 0.729 4.849 4.120 0.000 0.000 0.309 224 V C 0.039 175.842 176.094 -0.485 0.000 1.052 224 V CA -1.020 61.020 62.300 -0.433 0.000 0.908 224 V CB 1.808 33.245 31.823 -0.644 0.000 1.001 224 V HN 0.970 nan 8.190 nan 0.000 0.431 225 R N 4.068 124.343 120.500 -0.376 0.000 2.575 225 R HA 0.693 5.033 4.340 0.000 0.000 0.293 225 R C -1.494 174.602 176.300 -0.340 0.000 0.983 225 R CA -0.609 55.262 56.100 -0.382 0.000 0.887 225 R CB 1.853 31.910 30.300 -0.406 0.000 1.184 225 R HN 0.728 nan 8.270 nan 0.000 0.445 226 M N 4.306 123.724 119.600 -0.304 0.000 2.243 226 M HA 0.333 4.813 4.480 0.000 0.000 0.324 226 M C -1.343 174.767 176.300 -0.317 0.000 1.031 226 M CA -0.753 54.462 55.300 -0.141 0.000 0.949 226 M CB 1.956 34.593 32.600 0.063 0.000 1.615 226 M HN 0.432 nan 8.290 nan 0.000 0.430 227 Y N 2.430 122.721 120.300 -0.015 0.000 2.477 227 Y HA 0.395 4.945 4.550 0.000 0.000 0.349 227 Y C -0.093 175.787 175.900 -0.033 0.000 0.977 227 Y CA -0.699 57.374 58.100 -0.044 0.000 1.214 227 Y CB 0.549 39.001 38.460 -0.013 0.000 1.124 227 Y HN 0.317 nan 8.280 nan 0.000 0.521 228 V N 3.863 123.739 119.914 -0.064 0.000 2.328 228 V HA 0.613 4.733 4.120 0.000 0.000 0.278 228 V C 0.557 176.599 176.094 -0.086 0.000 1.021 228 V CA -0.709 61.477 62.300 -0.190 0.000 0.838 228 V CB 0.976 32.442 31.823 -0.596 0.000 0.999 228 V HN 0.892 nan 8.190 nan 0.000 0.447 229 G N 2.754 111.553 108.800 -0.002 0.000 2.441 229 G HA2 0.534 4.494 3.960 0.000 0.000 0.334 229 G HA3 0.534 4.494 3.960 0.000 0.000 0.334 229 G C -0.757 174.133 174.900 -0.018 0.000 1.161 229 G CA -0.595 44.513 45.100 0.014 0.000 0.935 229 G HN 0.595 nan 8.290 nan 0.000 0.488 230 N N -0.088 118.585 118.700 -0.045 0.000 2.576 230 N HA 0.323 5.063 4.740 0.000 0.000 0.269 230 N C 0.938 176.332 175.510 -0.194 0.000 1.058 230 N CA -0.125 52.875 53.050 -0.084 0.000 0.860 230 N CB 1.462 39.936 38.487 -0.022 0.000 1.249 230 N HN 0.462 nan 8.380 nan 0.000 0.525 231 G N 1.167 109.693 108.800 -0.456 0.000 2.650 231 G HA2 0.354 4.314 3.960 0.000 0.000 0.214 231 G HA3 0.354 4.314 3.960 0.000 0.000 0.214 231 G C 0.891 175.483 174.900 -0.514 0.000 1.136 231 G CA 0.484 45.144 45.100 -0.733 0.000 0.789 231 G HN 1.031 nan 8.290 nan 0.000 0.536 232 G N 0.442 109.035 108.800 -0.345 0.000 2.514 232 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 232 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 232 G C -0.927 173.860 174.900 -0.187 0.000 1.150 232 G CA 0.288 45.276 45.100 -0.187 0.000 0.959 232 G HN 0.193 nan 8.290 nan 0.000 0.556 233 P HA -0.019 nan 4.420 nan 0.000 0.215 233 P C 1.418 178.703 177.300 -0.024 0.000 1.153 233 P CA 2.127 65.192 63.100 -0.058 0.000 0.853 233 P CB -0.096 31.587 31.700 -0.028 0.000 0.788 234 N N -1.594 117.130 118.700 0.040 0.000 2.463 234 N HA 0.113 4.853 4.740 0.000 0.000 0.183 234 N C 0.721 176.258 175.510 0.046 0.000 1.064 234 N CA 0.175 53.252 53.050 0.046 0.000 0.879 234 N CB 0.104 38.639 38.487 0.080 0.000 1.148 234 N HN 0.156 nan 8.380 nan 0.000 0.451 235 L N 1.446 122.698 121.223 0.048 0.000 2.453 235 L HA 0.297 4.637 4.340 0.000 0.000 0.261 235 L C 0.090 176.979 176.870 0.031 0.000 1.179 235 L CA -0.358 54.505 54.840 0.039 0.000 0.813 235 L CB 1.028 43.104 42.059 0.028 0.000 1.110 235 L HN -0.264 nan 8.230 nan 0.000 0.466 236 V N 1.073 121.016 119.914 0.048 0.000 2.448 236 V HA 0.215 4.335 4.120 0.000 0.000 0.295 236 V C 0.075 176.223 176.094 0.090 0.000 1.025 236 V CA -0.353 61.984 62.300 0.062 0.000 0.859 236 V CB 1.779 33.639 31.823 0.062 0.000 0.988 236 V HN 0.806 nan 8.190 nan 0.000 0.431 237 S N 3.198 118.970 115.700 0.119 0.000 2.525 237 S HA 0.361 4.831 4.470 0.000 0.000 0.278 237 S C 0.303 175.043 174.600 0.233 0.000 1.234 237 S CA -0.436 57.876 58.200 0.186 0.000 1.058 237 S CB 0.960 64.311 63.200 0.251 0.000 0.983 237 S HN 0.731 nan 8.310 nan 0.000 0.495 238 S N 5.105 120.953 115.700 0.247 0.000 3.489 238 S HA 0.286 4.756 4.470 0.000 0.000 0.227 238 S C -0.515 174.303 174.600 0.363 0.000 1.360 238 S CA -0.471 57.885 58.200 0.260 0.000 0.934 238 S CB -0.644 62.677 63.200 0.201 0.000 1.410 238 S HN 0.659 nan 8.310 nan 0.000 0.483 239 F N 3.925 124.040 119.950 0.276 0.000 2.543 239 F HA 0.323 4.850 4.527 0.000 0.000 0.375 239 F C 0.339 176.430 175.800 0.485 0.000 1.075 239 F CA 0.172 58.381 58.000 0.348 0.000 1.225 239 F CB 0.219 39.383 39.000 0.274 0.000 1.099 239 F HN 0.565 nan 8.300 nan 0.000 0.561 240 H N 3.332 122.174 119.070 -0.380 0.000 3.012 240 H HA 0.659 5.215 4.556 0.000 0.000 0.367 240 H C -1.909 173.112 175.328 -0.511 0.000 1.211 240 H CA -0.856 55.015 56.048 -0.294 0.000 1.139 240 H CB 1.745 31.497 29.762 -0.017 0.000 1.838 240 H HN 0.338 nan 8.280 nan 0.000 0.550 241 V N 5.690 124.914 119.914 -1.150 0.000 2.376 241 V HA 0.253 4.373 4.120 0.000 0.000 0.287 241 V C 0.249 175.788 176.094 -0.926 0.000 1.015 241 V CA -0.679 61.138 62.300 -0.804 0.000 0.834 241 V CB 0.964 32.423 31.823 -0.606 0.000 1.001 241 V HN 0.674 nan 8.190 nan 0.000 0.428 242 I N 4.703 125.011 120.570 -0.437 0.000 2.741 242 I HA 0.262 4.432 4.170 0.000 0.000 0.288 242 I C 1.491 177.574 176.117 -0.057 0.000 1.192 242 I CA 1.484 62.717 61.300 -0.111 0.000 1.426 242 I CB 0.228 38.261 38.000 0.055 0.000 1.367 242 I HN 0.940 nan 8.210 nan 0.000 0.563 243 G N 3.885 112.675 108.800 -0.017 0.000 2.176 243 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 243 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 243 G C -0.090 174.858 174.900 0.080 0.000 0.979 243 G CA 0.210 45.357 45.100 0.079 0.000 0.641 243 G HN 0.621 nan 8.290 nan 0.000 0.530 244 E N -0.616 119.454 120.200 -0.216 0.000 2.433 244 E HA 0.837 5.187 4.350 0.000 0.000 0.273 244 E C -0.633 175.661 176.600 -0.510 0.000 0.950 244 E CA -0.839 55.303 56.400 -0.430 0.000 0.796 244 E CB 1.461 30.640 29.700 -0.869 0.000 1.330 244 E HN 0.324 nan 8.360 nan 0.000 0.455 245 I N 1.849 122.158 120.570 -0.434 0.000 2.582 245 I HA 0.352 4.522 4.170 0.000 0.000 0.292 245 I C -0.637 175.371 176.117 -0.181 0.000 1.066 245 I CA -0.844 60.240 61.300 -0.360 0.000 1.053 245 I CB 1.643 39.555 38.000 -0.146 0.000 1.241 245 I HN 0.430 nan 8.210 nan 0.000 0.421 246 F N 4.408 124.365 119.950 0.011 0.000 2.466 246 F HA 0.083 4.610 4.527 0.000 0.000 0.363 246 F C 1.280 177.140 175.800 0.099 0.000 1.109 246 F CA -0.512 57.558 58.000 0.116 0.000 1.161 246 F CB 0.463 39.546 39.000 0.138 0.000 1.117 246 F HN 0.546 nan 8.300 nan 0.000 0.539 247 D N 2.513 123.100 120.400 0.312 0.000 2.117 247 D HA -0.069 4.571 4.640 0.000 0.000 0.198 247 D C 0.485 176.867 176.300 0.137 0.000 0.982 247 D CA 1.580 55.685 54.000 0.175 0.000 0.828 247 D CB 0.243 41.130 40.800 0.145 0.000 0.967 247 D HN 0.468 nan 8.370 nan 0.000 0.464 248 K N -0.179 120.311 120.400 0.151 0.000 2.464 248 K HA 0.561 4.881 4.320 0.000 0.000 0.253 248 K C -1.292 175.346 176.600 0.064 0.000 0.933 248 K CA -0.647 55.675 56.287 0.058 0.000 0.801 248 K CB 3.683 36.176 32.500 -0.012 0.000 1.271 248 K HN -0.302 nan 8.250 nan 0.000 0.430 249 V N 2.874 122.791 119.914 0.005 0.000 2.524 249 V HA 0.240 4.360 4.120 0.000 0.000 0.297 249 V C -1.404 174.682 176.094 -0.014 0.000 1.035 249 V CA -0.921 61.389 62.300 0.017 0.000 0.867 249 V CB 1.090 32.944 31.823 0.052 0.000 1.004 249 V HN 0.631 nan 8.190 nan 0.000 0.426 250 Y N 3.546 123.810 120.300 -0.059 0.000 2.613 250 Y HA 0.268 4.818 4.550 -0.000 0.000 0.354 250 Y C 0.706 176.585 175.900 -0.035 0.000 1.063 250 Y CA -0.362 57.713 58.100 -0.042 0.000 1.384 250 Y CB 0.760 39.186 38.460 -0.056 0.000 1.199 250 Y HN 0.446 nan 8.280 nan 0.000 0.517 251 V N 4.829 124.786 119.914 0.072 0.000 2.506 251 V HA -0.175 3.945 4.120 0.000 0.000 0.296 251 V C 0.751 176.880 176.094 0.059 0.000 1.004 251 V CA 0.221 62.555 62.300 0.057 0.000 1.150 251 V CB -0.534 31.312 31.823 0.038 0.000 0.911 251 V HN 0.895 nan 8.190 nan 0.000 0.476 252 E N 3.498 123.728 120.200 0.050 0.000 2.539 252 E HA -0.322 4.028 4.350 0.000 0.000 0.253 252 E C 1.299 177.910 176.600 0.018 0.000 1.145 252 E CA 0.495 56.918 56.400 0.037 0.000 0.738 252 E CB -1.527 28.198 29.700 0.042 0.000 1.308 252 E HN 1.479 nan 8.360 nan 0.000 0.409 253 G N -1.413 107.399 108.800 0.019 0.000 2.184 253 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 253 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 253 G C 0.573 175.460 174.900 -0.022 0.000 0.975 253 G CA 0.546 45.626 45.100 -0.033 0.000 0.642 253 G HN 0.772 nan 8.290 nan 0.000 0.536 254 G N -0.854 107.975 108.800 0.048 0.000 2.508 254 G HA2 0.504 4.464 3.960 0.000 0.000 0.278 254 G HA3 0.504 4.464 3.960 0.000 0.000 0.278 254 G C 0.875 175.867 174.900 0.153 0.000 1.389 254 G CA 0.543 45.685 45.100 0.070 0.000 1.050 254 G HN 0.390 nan 8.290 nan 0.000 0.522 255 K N -1.483 118.989 120.400 0.120 0.000 2.167 255 K HA 0.056 4.376 4.320 0.000 0.000 0.203 255 K C 0.970 177.596 176.600 0.044 0.000 1.052 255 K CA -0.241 56.121 56.287 0.125 0.000 0.956 255 K CB -0.261 32.289 32.500 0.083 0.000 0.735 255 K HN 0.200 nan 8.250 nan 0.000 0.451 256 L N 2.344 123.580 121.223 0.022 0.000 2.513 256 L HA 0.099 4.439 4.340 0.000 0.000 0.272 256 L C -0.610 176.199 176.870 -0.102 0.000 1.187 256 L CA 0.812 55.636 54.840 -0.027 0.000 0.895 256 L CB 0.290 42.349 42.059 0.000 0.000 1.147 256 L HN 0.059 nan 8.230 nan 0.000 0.483 257 I N 5.779 126.255 120.570 -0.158 0.000 2.362 257 I HA 0.291 4.461 4.170 0.000 0.000 0.289 257 I C 0.180 176.226 176.117 -0.119 0.000 0.994 257 I CA -0.349 60.806 61.300 -0.241 0.000 1.158 257 I CB 1.253 39.040 38.000 -0.355 0.000 1.315 257 I HN 0.694 nan 8.210 nan 0.000 0.451 258 N N 4.921 123.575 118.700 -0.077 0.000 2.485 258 N HA 0.504 5.244 4.740 0.000 0.000 0.280 258 N C -1.131 174.380 175.510 0.001 0.000 1.205 258 N CA -0.577 52.464 53.050 -0.015 0.000 0.959 258 N CB 1.422 39.925 38.487 0.026 0.000 1.206 258 N HN 0.555 nan 8.380 nan 0.000 0.545 259 E N 0.175 120.393 120.200 0.031 0.000 2.366 259 E HA 0.239 4.589 4.350 0.000 0.000 0.278 259 E C -1.396 175.244 176.600 0.068 0.000 0.923 259 E CA -0.755 55.676 56.400 0.050 0.000 0.761 259 E CB 1.730 31.445 29.700 0.024 0.000 1.231 259 E HN 0.713 nan 8.360 nan 0.000 0.443 260 N N -0.240 118.513 118.700 0.089 0.000 2.746 260 N HA -0.152 4.588 4.740 0.000 0.000 0.250 260 N C -1.234 174.320 175.510 0.073 0.000 1.055 260 N CA -0.015 53.076 53.050 0.068 0.000 0.699 260 N CB -0.842 37.669 38.487 0.039 0.000 0.919 260 N HN 0.053 nan 8.380 nan 0.000 0.548 261 V N 1.183 121.177 119.914 0.133 0.000 2.483 261 V HA 0.158 4.278 4.120 0.000 0.000 0.295 261 V C 1.393 177.525 176.094 0.063 0.000 1.035 261 V CA -0.387 62.002 62.300 0.149 0.000 0.896 261 V CB 1.823 33.801 31.823 0.259 0.000 0.986 261 V HN 0.364 nan 8.190 nan 0.000 0.447 262 Q N 2.789 122.589 119.800 0.000 0.000 2.250 262 Q HA 0.132 4.472 4.340 0.000 0.000 0.200 262 Q C 0.737 176.732 176.000 -0.007 0.000 0.941 262 Q CA 0.748 56.494 55.803 -0.095 0.000 0.872 262 Q CB 0.642 29.345 28.738 -0.057 0.000 0.965 262 Q HN 0.581 nan 8.270 nan 0.000 0.480 263 S N 0.720 116.496 115.700 0.127 0.000 2.649 263 S HA 0.361 4.831 4.470 0.000 0.000 0.274 263 S C -0.904 173.880 174.600 0.306 0.000 1.176 263 S CA -0.561 57.789 58.200 0.250 0.000 0.988 263 S CB 1.687 64.923 63.200 0.060 0.000 1.071 263 S HN 0.352 nan 8.310 nan 0.000 0.478 264 T N 3.166 117.987 114.554 0.446 0.000 2.888 264 T HA 0.620 4.970 4.350 0.000 0.000 0.284 264 T C -0.011 174.848 174.700 0.266 0.000 1.017 264 T CA -0.934 61.352 62.100 0.310 0.000 1.022 264 T CB 0.758 69.783 68.868 0.261 0.000 1.013 264 T HN 0.517 nan 8.240 nan 0.000 0.465 265 I N 2.840 123.518 120.570 0.180 0.000 2.471 265 I HA 0.211 4.381 4.170 0.000 0.000 0.286 265 I C -0.116 176.076 176.117 0.126 0.000 1.079 265 I CA -0.614 60.776 61.300 0.150 0.000 1.398 265 I CB 0.924 38.989 38.000 0.107 0.000 1.403 265 I HN 0.500 nan 8.210 nan 0.000 0.530 266 V N 9.226 129.216 119.914 0.127 0.000 2.313 266 V HA 0.278 4.398 4.120 0.000 0.000 0.278 266 V C -2.137 173.998 176.094 0.068 0.000 1.017 266 V CA -1.796 60.552 62.300 0.080 0.000 0.823 266 V CB 1.363 33.222 31.823 0.060 0.000 1.010 266 V HN 0.595 nan 8.190 nan 0.000 0.443 267 P HA 0.145 nan 4.420 nan 0.000 0.269 267 P C -0.144 177.181 177.300 0.042 0.000 1.217 267 P CA 0.009 63.140 63.100 0.052 0.000 0.783 267 P CB 0.549 32.280 31.700 0.052 0.000 0.898 268 A N 2.067 124.907 122.820 0.033 0.000 2.488 268 A HA 0.452 4.772 4.320 0.000 0.000 0.249 268 A C 1.395 179.003 177.584 0.039 0.000 1.083 268 A CA 0.505 52.549 52.037 0.012 0.000 0.768 268 A CB -1.389 17.615 19.000 0.007 0.000 1.017 268 A HN 0.871 nan 8.150 nan 0.000 0.496 269 G N 1.471 110.290 108.800 0.032 0.000 2.179 269 G HA2 0.094 4.054 3.960 0.000 0.000 0.257 269 G HA3 0.094 4.054 3.960 0.000 0.000 0.257 269 G C 0.713 175.748 174.900 0.225 0.000 1.010 269 G CA 0.828 46.023 45.100 0.159 0.000 0.736 269 G HN 1.924 nan 8.290 nan 0.000 0.513 270 G N -1.443 107.426 108.800 0.115 0.000 3.251 270 G HA2 1.032 4.992 3.960 0.000 0.000 0.248 270 G HA3 1.032 4.992 3.960 0.000 0.000 0.248 270 G C -0.131 174.803 174.900 0.057 0.000 1.320 270 G CA 0.484 45.648 45.100 0.107 0.000 0.982 270 G HN 1.802 nan 8.290 nan 0.000 0.575 271 S N -2.597 113.120 115.700 0.029 0.000 2.727 271 S HA 0.887 5.357 4.470 0.000 0.000 0.278 271 S C -0.899 173.688 174.600 -0.022 0.000 1.186 271 S CA 0.079 58.275 58.200 -0.006 0.000 0.836 271 S CB 1.392 64.584 63.200 -0.014 0.000 1.186 271 S HN 2.441 nan 8.310 nan 0.000 0.499 272 A N 0.068 122.854 122.820 -0.056 0.000 2.605 272 A HA 0.737 5.057 4.320 0.000 0.000 0.294 272 A C -1.732 175.785 177.584 -0.112 0.000 1.062 272 A CA -0.733 51.268 52.037 -0.060 0.000 0.682 272 A CB 0.838 19.799 19.000 -0.065 0.000 1.278 272 A HN 0.912 nan 8.150 nan 0.000 0.410 273 I N 1.844 122.365 120.570 -0.082 0.000 2.406 273 I HA 0.574 4.744 4.170 0.000 0.000 0.290 273 I C -0.412 175.639 176.117 -0.108 0.000 0.999 273 I CA -1.077 60.117 61.300 -0.177 0.000 1.124 273 I CB 1.944 39.743 38.000 -0.335 0.000 1.289 273 I HN 0.630 nan 8.210 nan 0.000 0.441 274 V N 2.371 122.145 119.914 -0.233 0.000 2.823 274 V HA 0.688 4.808 4.120 0.000 0.000 0.312 274 V C -0.747 175.280 176.094 -0.112 0.000 1.072 274 V CA -0.477 61.670 62.300 -0.256 0.000 0.937 274 V CB 2.038 33.397 31.823 -0.773 0.000 1.013 274 V HN 0.775 nan 8.190 nan 0.000 0.430 275 E N 3.677 123.899 120.200 0.038 0.000 2.317 275 E HA 0.803 5.153 4.350 0.000 0.000 0.270 275 E C -1.605 175.128 176.600 0.222 0.000 0.885 275 E CA -0.489 55.907 56.400 -0.007 0.000 0.760 275 E CB 2.906 32.603 29.700 -0.004 0.000 1.227 275 E HN 0.843 nan 8.360 nan 0.000 0.434 276 F N -1.086 118.916 119.950 0.087 0.000 2.703 276 F HA 0.484 5.011 4.527 -0.000 0.000 0.308 276 F C -1.357 174.454 175.800 0.019 0.000 1.126 276 F CA -1.267 56.779 58.000 0.077 0.000 0.959 276 F CB 1.181 40.252 39.000 0.119 0.000 1.297 276 F HN 0.166 nan 8.300 nan 0.000 0.441 277 K N 1.829 122.367 120.400 0.230 0.000 2.213 277 K HA 0.660 4.980 4.320 0.000 0.000 0.270 277 K C -1.383 175.308 176.600 0.151 0.000 1.002 277 K CA -0.726 55.628 56.287 0.111 0.000 0.868 277 K CB 1.717 34.257 32.500 0.068 0.000 1.093 277 K HN 0.720 nan 8.250 nan 0.000 0.454 278 V N 5.531 125.501 119.914 0.093 0.000 2.174 278 V HA 0.010 4.130 4.120 0.000 0.000 0.259 278 V C 0.067 176.175 176.094 0.023 0.000 1.261 278 V CA -0.416 61.891 62.300 0.011 0.000 1.137 278 V CB -0.011 31.801 31.823 -0.020 0.000 1.290 278 V HN 0.853 nan 8.190 nan 0.000 0.486 279 D N 1.861 122.282 120.400 0.035 0.000 2.363 279 D HA 0.050 4.690 4.640 0.000 0.000 0.226 279 D C 0.318 176.659 176.300 0.067 0.000 1.020 279 D CA 0.496 54.524 54.000 0.048 0.000 0.892 279 D CB 0.381 41.206 40.800 0.042 0.000 0.900 279 D HN 0.447 nan 8.370 nan 0.000 0.531 280 I N -0.212 120.418 120.570 0.101 0.000 2.656 280 I HA 0.258 4.428 4.170 0.000 0.000 0.292 280 I C -2.557 173.689 176.117 0.216 0.000 1.144 280 I CA -2.574 58.808 61.300 0.137 0.000 1.038 280 I CB 2.715 40.796 38.000 0.136 0.000 1.244 280 I HN -0.349 nan 8.210 nan 0.000 0.420 281 P HA 0.296 nan 4.420 nan 0.000 0.268 281 P C -0.094 177.294 177.300 0.147 0.000 1.208 281 P CA 0.328 63.523 63.100 0.157 0.000 0.777 281 P CB 0.582 32.334 31.700 0.087 0.000 0.875 282 G N 0.772 109.639 108.800 0.111 0.000 2.369 282 G HA2 0.013 3.973 3.960 0.000 0.000 0.307 282 G HA3 0.013 3.973 3.960 0.000 0.000 0.307 282 G C -1.763 173.044 174.900 -0.155 0.000 1.327 282 G CA -0.826 44.219 45.100 -0.091 0.000 0.963 282 G HN 0.432 nan 8.290 nan 0.000 0.590 283 N N 0.193 118.705 118.700 -0.313 0.000 2.437 283 N HA 0.534 5.274 4.740 0.000 0.000 0.259 283 N C -1.376 173.878 175.510 -0.427 0.000 0.983 283 N CA -0.070 52.852 53.050 -0.212 0.000 0.937 283 N CB 1.179 39.601 38.487 -0.109 0.000 1.122 283 N HN 0.400 nan 8.380 nan 0.000 0.499 284 Y N -0.017 120.269 120.300 -0.023 0.000 2.331 284 Y HA 0.284 4.834 4.550 0.000 0.000 0.338 284 Y C 1.103 176.962 175.900 -0.069 0.000 0.992 284 Y CA -0.798 57.265 58.100 -0.062 0.000 1.121 284 Y CB 1.667 40.081 38.460 -0.077 0.000 1.184 284 Y HN 0.259 nan 8.280 nan 0.000 0.469 285 T N 4.775 119.338 114.554 0.017 0.000 2.771 285 T HA 0.615 4.965 4.350 0.000 0.000 0.281 285 T C -0.698 173.959 174.700 -0.071 0.000 0.982 285 T CA -0.847 61.248 62.100 -0.008 0.000 0.978 285 T CB 0.022 68.897 68.868 0.011 0.000 0.930 285 T HN 0.560 nan 8.240 nan 0.000 0.447 286 L N 5.070 126.239 121.223 -0.091 0.000 2.349 286 L HA 0.807 5.147 4.340 0.000 0.000 0.275 286 L C 0.219 177.073 176.870 -0.026 0.000 1.115 286 L CA -1.023 53.689 54.840 -0.213 0.000 0.820 286 L CB 0.646 42.536 42.059 -0.282 0.000 1.135 286 L HN 0.614 nan 8.230 nan 0.000 0.445 287 V N -1.588 118.301 119.914 -0.041 0.000 3.188 287 V HA 0.517 4.637 4.120 0.000 0.000 0.305 287 V C -1.323 174.919 176.094 0.247 0.000 1.232 287 V CA -0.863 61.529 62.300 0.153 0.000 1.043 287 V CB 2.295 34.057 31.823 -0.102 0.000 1.068 287 V HN 0.727 nan 8.190 nan 0.000 0.439 288 D N 0.371 120.895 120.400 0.205 0.000 2.317 288 D HA 0.273 4.913 4.640 0.000 0.000 0.234 288 D C 0.618 176.984 176.300 0.110 0.000 1.112 288 D CA 0.016 54.146 54.000 0.217 0.000 0.840 288 D CB 0.920 41.786 40.800 0.111 0.000 1.078 288 D HN 0.775 nan 8.370 nan 0.000 0.486 289 H N 2.505 121.634 119.070 0.097 0.000 2.567 289 H HA 0.019 4.575 4.556 0.000 0.000 0.276 289 H C 0.048 175.411 175.328 0.058 0.000 1.016 289 H CA 0.419 56.493 56.048 0.043 0.000 1.186 289 H CB 0.454 30.203 29.762 -0.022 0.000 1.351 289 H HN 0.191 nan 8.280 nan 0.000 0.605 290 S N 1.245 117.045 115.700 0.166 0.000 4.139 290 S HA 0.050 4.520 4.470 0.000 0.000 0.215 290 S C 1.816 176.488 174.600 0.120 0.000 1.390 290 S CA -0.292 58.000 58.200 0.154 0.000 0.885 290 S CB -0.615 62.657 63.200 0.121 0.000 1.560 290 S HN 0.416 nan 8.310 nan 0.000 0.449 291 I N 1.155 121.779 120.570 0.089 0.000 2.210 291 I HA -0.360 3.810 4.170 0.000 0.000 0.249 291 I C 1.379 177.482 176.117 -0.023 0.000 1.047 291 I CA 1.801 63.092 61.300 -0.016 0.000 1.323 291 I CB -0.105 37.883 38.000 -0.020 0.000 1.017 291 I HN 0.522 nan 8.210 nan 0.000 0.427 292 F N 0.327 120.300 119.950 0.038 0.000 2.293 292 F HA -0.136 4.391 4.527 0.000 0.000 0.300 292 F C 2.463 178.249 175.800 -0.024 0.000 1.086 292 F CA 1.127 59.147 58.000 0.033 0.000 1.375 292 F CB -0.397 38.612 39.000 0.016 0.000 1.045 292 F HN -0.037 nan 8.300 nan 0.000 0.516 293 R N -0.152 120.398 120.500 0.082 0.000 2.092 293 R HA -0.090 4.250 4.340 0.000 0.000 0.231 293 R C 2.437 178.660 176.300 -0.127 0.000 1.119 293 R CA 1.142 57.229 56.100 -0.022 0.000 0.970 293 R CB -0.669 29.611 30.300 -0.033 0.000 0.864 293 R HN 0.263 nan 8.270 nan 0.000 0.440 294 A N 0.582 123.271 122.820 -0.219 0.000 1.855 294 A HA -0.088 4.232 4.320 0.000 0.000 0.215 294 A C 1.705 178.949 177.584 -0.566 0.000 1.191 294 A CA 1.106 52.869 52.037 -0.457 0.000 0.613 294 A CB -0.474 18.102 19.000 -0.706 0.000 0.829 294 A HN 0.260 nan 8.150 nan 0.000 0.442 295 F N -0.353 119.519 119.950 -0.130 0.000 2.776 295 F HA 0.158 4.685 4.527 0.000 0.000 0.300 295 F C 1.884 177.622 175.800 -0.104 0.000 1.116 295 F CA 0.370 58.290 58.000 -0.134 0.000 1.375 295 F CB 0.230 39.104 39.000 -0.209 0.000 1.109 295 F HN 0.248 nan 8.300 nan 0.000 0.585 296 N N -0.563 118.154 118.700 0.029 0.000 2.239 296 N HA 0.080 4.820 4.740 0.000 0.000 0.208 296 N C 1.039 176.532 175.510 -0.029 0.000 1.200 296 N CA 0.258 53.330 53.050 0.037 0.000 0.895 296 N CB 0.466 39.030 38.487 0.128 0.000 1.085 296 N HN 0.260 nan 8.380 nan 0.000 0.500 297 K N 0.158 120.524 120.400 -0.057 0.000 2.402 297 K HA 0.239 4.559 4.320 0.000 0.000 0.204 297 K C 0.553 177.116 176.600 -0.061 0.000 1.056 297 K CA 0.265 56.490 56.287 -0.103 0.000 1.069 297 K CB 1.797 34.235 32.500 -0.103 0.000 0.888 297 K HN 0.126 nan 8.250 nan 0.000 0.546 298 G N 1.580 110.341 108.800 -0.065 0.000 2.159 298 G HA2 -0.265 3.695 3.960 0.000 0.000 0.227 298 G HA3 -0.265 3.695 3.960 0.000 0.000 0.227 298 G C 0.301 175.125 174.900 -0.128 0.000 0.986 298 G CA -0.006 45.066 45.100 -0.046 0.000 0.651 298 G HN 0.323 nan 8.290 nan 0.000 0.523 299 A N 0.358 123.043 122.820 -0.226 0.000 3.063 299 A HA 0.701 5.021 4.320 0.000 0.000 0.263 299 A C 0.181 177.656 177.584 -0.183 0.000 1.736 299 A CA 0.443 52.221 52.037 -0.431 0.000 1.408 299 A CB -0.170 18.576 19.000 -0.424 0.000 1.108 299 A HN 1.333 nan 8.150 nan 0.000 0.621 300 L N 0.987 122.226 121.223 0.027 0.000 2.470 300 L HA 0.764 5.104 4.340 0.000 0.000 0.268 300 L C -0.046 176.985 176.870 0.269 0.000 0.964 300 L CA -0.432 54.486 54.840 0.131 0.000 0.839 300 L CB 1.978 43.969 42.059 -0.114 0.000 1.276 300 L HN 0.459 nan 8.230 nan 0.000 0.403 301 G N 3.024 111.967 108.800 0.239 0.000 2.600 301 G HA2 0.686 4.646 3.960 0.000 0.000 0.303 301 G HA3 0.686 4.646 3.960 0.000 0.000 0.303 301 G C -1.783 173.129 174.900 0.020 0.000 1.253 301 G CA -0.430 44.735 45.100 0.109 0.000 0.974 301 G HN 0.547 nan 8.290 nan 0.000 0.483 302 Q N -0.768 119.029 119.800 -0.006 0.000 2.331 302 Q HA 0.477 4.817 4.340 0.000 0.000 0.272 302 Q C -1.717 174.263 176.000 -0.034 0.000 1.062 302 Q CA -0.839 54.961 55.803 -0.005 0.000 0.806 302 Q CB 3.066 31.809 28.738 0.008 0.000 1.312 302 Q HN 0.381 nan 8.270 nan 0.000 0.431 303 L N 2.412 123.646 121.223 0.019 0.000 2.345 303 L HA 0.421 4.761 4.340 0.000 0.000 0.274 303 L C -1.397 175.554 176.870 0.136 0.000 0.999 303 L CA -0.196 54.658 54.840 0.023 0.000 0.849 303 L CB 0.964 43.068 42.059 0.074 0.000 1.220 303 L HN 0.398 nan 8.230 nan 0.000 0.422 304 K N 4.647 125.099 120.400 0.087 0.000 2.248 304 K HA 0.566 4.886 4.320 0.000 0.000 0.281 304 K C -1.043 175.645 176.600 0.146 0.000 1.054 304 K CA -0.636 55.715 56.287 0.107 0.000 0.903 304 K CB 1.836 34.371 32.500 0.059 0.000 1.077 304 K HN 0.396 nan 8.250 nan 0.000 0.474 305 V N 4.108 124.141 119.914 0.198 0.000 2.357 305 V HA 0.106 4.226 4.120 0.000 0.000 0.284 305 V C 0.075 176.253 176.094 0.140 0.000 1.018 305 V CA -0.831 61.584 62.300 0.192 0.000 0.841 305 V CB 1.047 33.034 31.823 0.273 0.000 0.991 305 V HN 0.808 nan 8.190 nan 0.000 0.437 306 E N 4.107 124.369 120.200 0.104 0.000 2.280 306 E HA 0.852 5.202 4.350 0.000 0.000 0.264 306 E C 0.232 176.877 176.600 0.074 0.000 1.064 306 E CA -0.255 56.191 56.400 0.077 0.000 0.900 306 E CB 2.008 31.745 29.700 0.061 0.000 1.123 306 E HN 0.929 nan 8.360 nan 0.000 0.418 307 G N -0.362 108.473 108.800 0.059 0.000 2.369 307 G HA2 0.369 4.329 3.960 0.000 0.000 0.295 307 G HA3 0.369 4.329 3.960 0.000 0.000 0.295 307 G C -1.591 173.337 174.900 0.047 0.000 1.298 307 G CA -0.563 44.569 45.100 0.053 0.000 0.940 307 G HN 0.825 nan 8.290 nan 0.000 0.536 308 A N -0.280 122.564 122.820 0.041 0.000 2.305 308 A HA 0.766 5.086 4.320 0.000 0.000 0.322 308 A C 0.337 177.944 177.584 0.038 0.000 1.187 308 A CA -0.232 51.826 52.037 0.035 0.000 0.825 308 A CB 0.514 19.530 19.000 0.028 0.000 1.164 308 A HN 0.708 nan 8.150 nan 0.000 0.498 309 E N 1.186 121.406 120.200 0.034 0.000 2.481 309 E HA -0.027 4.323 4.350 0.000 0.000 0.263 309 E C -0.431 176.186 176.600 0.030 0.000 0.992 309 E CA 0.361 56.781 56.400 0.033 0.000 0.938 309 E CB 0.387 30.101 29.700 0.024 0.000 0.933 309 E HN 0.513 nan 8.360 nan 0.000 0.453 310 N N 3.604 122.323 118.700 0.033 0.000 2.617 310 N HA 0.210 4.950 4.740 0.000 0.000 0.263 310 N C -2.434 173.091 175.510 0.024 0.000 1.074 310 N CA -2.233 50.833 53.050 0.028 0.000 0.841 310 N CB 1.399 39.905 38.487 0.031 0.000 1.221 310 N HN 0.063 nan 8.380 nan 0.000 0.529 311 P HA -0.070 nan 4.420 nan 0.000 0.221 311 P C 0.541 177.850 177.300 0.014 0.000 1.145 311 P CA 1.110 64.218 63.100 0.014 0.000 0.795 311 P CB 0.482 32.188 31.700 0.011 0.000 0.775 312 E N -0.726 119.483 120.200 0.015 0.000 2.153 312 E HA -0.121 4.229 4.350 0.000 0.000 0.194 312 E C 1.864 178.474 176.600 0.016 0.000 0.988 312 E CA 0.879 57.288 56.400 0.014 0.000 0.811 312 E CB -0.396 29.313 29.700 0.015 0.000 0.746 312 E HN 0.333 nan 8.360 nan 0.000 0.466 313 I N -0.346 120.237 120.570 0.021 0.000 2.480 313 I HA 0.003 4.173 4.170 0.000 0.000 0.251 313 I C 1.312 177.443 176.117 0.023 0.000 1.124 313 I CA 0.549 61.864 61.300 0.025 0.000 1.444 313 I CB 0.283 38.305 38.000 0.035 0.000 1.098 313 I HN 0.113 nan 8.210 nan 0.000 0.428 314 M N 0.000 119.613 119.600 0.022 0.000 2.572 314 M HA 0.000 4.480 4.480 0.000 0.000 0.227 314 M CA 0.000 55.309 55.300 0.015 0.000 0.988 314 M CB 0.000 32.611 32.600 0.018 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411