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 1b9n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAEILLTLK LQQKLFADPR RISLLKHIAL SGSISQGAKD AGISYKSAWD DATA SEQUENCE AINEMNQLSE HILVEXXXXX XXXXXAVLTR YGQRLIQLYD LLAQIQQKAF DATA SEQUENCE DVLSDDDALP LNSLLAAISR FSLQTSARNQ WFGTITAXXX XXXXQHVDVL DATA SEQUENCE LADGKTRLKV AITAQSGARL GLDEGKEVLI LLKAPWVGIT QDEAVAQNAD DATA SEQUENCE NQLPGIISHI ERGAEQCEVL MALPDGQTLC ATVPVNEATS LQQGQNVTAY DATA SEQUENCE FNADSVIIAT LC 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 Q N 2.589 122.313 119.800 -0.126 0.000 2.300 2 Q HA 0.670 5.006 4.340 -0.007 0.000 0.280 2 Q C -0.533 175.318 176.000 -0.249 0.000 1.033 2 Q CA 0.343 56.059 55.803 -0.144 0.000 0.903 2 Q CB 0.858 29.541 28.738 -0.092 0.000 1.195 2 Q HN 0.596 nan 8.270 nan 0.000 0.386 3 A N 2.432 125.046 122.820 -0.342 0.000 2.459 3 A HA 0.635 4.951 4.320 -0.007 0.000 0.296 3 A C -1.085 176.314 177.584 -0.308 0.000 1.039 3 A CA -0.817 50.815 52.037 -0.676 0.000 0.698 3 A CB 1.289 19.347 19.000 -1.570 0.000 1.261 3 A HN 0.794 nan 8.150 nan 0.000 0.405 4 E N 1.753 121.926 120.200 -0.046 0.000 2.449 4 E HA 0.791 5.137 4.350 -0.007 0.000 0.278 4 E C -1.599 175.212 176.600 0.352 0.000 0.992 4 E CA -0.901 55.640 56.400 0.236 0.000 0.807 4 E CB 1.691 31.453 29.700 0.102 0.000 1.350 4 E HN 0.480 nan 8.360 nan 0.000 0.462 5 I N 1.589 122.304 120.570 0.242 0.000 2.465 5 I HA 0.359 4.525 4.170 -0.007 0.000 0.291 5 I C -0.724 175.442 176.117 0.082 0.000 1.014 5 I CA -1.060 60.319 61.300 0.130 0.000 1.093 5 I CB 1.526 39.538 38.000 0.021 0.000 1.267 5 I HN 0.369 nan 8.210 nan 0.000 0.431 6 L N 6.275 127.538 121.223 0.068 0.000 2.322 6 L HA 0.577 4.913 4.340 -0.007 0.000 0.281 6 L C -0.836 176.060 176.870 0.043 0.000 1.014 6 L CA -0.781 54.102 54.840 0.071 0.000 0.815 6 L CB 1.990 44.093 42.059 0.074 0.000 1.247 6 L HN 0.388 nan 8.230 nan 0.000 0.421 7 L N 2.203 123.460 121.223 0.056 0.000 2.329 7 L HA 0.691 5.027 4.340 -0.007 0.000 0.279 7 L C -0.426 176.515 176.870 0.119 0.000 1.014 7 L CA 0.403 55.236 54.840 -0.012 0.000 0.814 7 L CB 2.058 43.935 42.059 -0.302 0.000 1.257 7 L HN 0.523 nan 8.230 nan 0.000 0.424 8 T N 5.767 120.370 114.554 0.081 0.000 2.841 8 T HA 0.615 4.961 4.350 -0.007 0.000 0.283 8 T C -0.665 174.104 174.700 0.115 0.000 1.000 8 T CA -0.386 61.788 62.100 0.124 0.000 0.977 8 T CB 1.174 70.094 68.868 0.087 0.000 0.979 8 T HN 0.463 nan 8.240 nan 0.000 0.446 9 L N 3.054 124.383 121.223 0.177 0.000 2.329 9 L HA 0.632 4.968 4.340 -0.007 0.000 0.279 9 L C 0.031 177.048 176.870 0.244 0.000 1.014 9 L CA -0.865 54.106 54.840 0.218 0.000 0.814 9 L CB 1.668 43.960 42.059 0.389 0.000 1.257 9 L HN 0.374 nan 8.230 nan 0.000 0.424 10 K N 3.684 124.195 120.400 0.184 0.000 2.375 10 K HA 0.777 5.093 4.320 -0.007 0.000 0.249 10 K C -1.452 175.220 176.600 0.119 0.000 0.942 10 K CA -0.665 55.721 56.287 0.164 0.000 0.806 10 K CB 2.815 35.375 32.500 0.100 0.000 1.227 10 K HN 0.400 nan 8.250 nan 0.000 0.430 11 L N 2.425 123.709 121.223 0.102 0.000 2.408 11 L HA 0.313 4.649 4.340 -0.007 0.000 0.268 11 L C -0.209 176.675 176.870 0.023 0.000 0.986 11 L CA -0.624 54.224 54.840 0.013 0.000 0.820 11 L CB 2.046 44.050 42.059 -0.092 0.000 1.303 11 L HN 0.735 nan 8.230 nan 0.000 0.411 12 Q N 2.791 122.595 119.800 0.008 0.000 2.475 12 Q HA -0.268 4.068 4.340 -0.007 0.000 0.280 12 Q C 0.157 176.172 176.000 0.025 0.000 1.234 12 Q CA 0.859 56.669 55.803 0.013 0.000 0.873 12 Q CB -1.079 27.666 28.738 0.011 0.000 1.256 12 Q HN 0.840 nan 8.270 nan 0.000 0.475 13 Q N -2.478 117.339 119.800 0.030 0.000 2.406 13 Q HA -0.242 4.093 4.340 -0.007 0.000 0.236 13 Q C -0.344 175.684 176.000 0.047 0.000 0.799 13 Q CA 1.880 57.705 55.803 0.035 0.000 1.286 13 Q CB -0.477 28.277 28.738 0.027 0.000 1.615 13 Q HN 0.470 nan 8.270 nan 0.000 0.621 14 K N -0.062 120.376 120.400 0.062 0.000 2.313 14 K HA 0.536 4.852 4.320 -0.007 0.000 0.235 14 K C -0.650 176.015 176.600 0.108 0.000 1.035 14 K CA -1.107 55.225 56.287 0.075 0.000 0.868 14 K CB 0.974 33.519 32.500 0.075 0.000 1.232 14 K HN -0.016 nan 8.250 nan 0.000 0.459 15 L N 2.434 123.719 121.223 0.104 0.000 2.500 15 L HA 0.074 4.410 4.340 -0.007 0.000 0.272 15 L C 0.049 177.025 176.870 0.175 0.000 1.149 15 L CA 0.578 55.488 54.840 0.116 0.000 0.897 15 L CB -0.077 42.023 42.059 0.068 0.000 1.178 15 L HN 0.683 nan 8.230 nan 0.000 0.473 16 F N 5.139 125.121 119.950 0.054 0.000 2.390 16 F HA 0.637 5.159 4.527 -0.007 0.000 0.281 16 F C 0.649 176.487 175.800 0.063 0.000 1.016 16 F CA 0.485 58.523 58.000 0.064 0.000 1.286 16 F CB 0.008 39.054 39.000 0.077 0.000 1.134 16 F HN 0.513 nan 8.300 nan 0.000 0.597 17 A N 0.218 122.893 122.820 -0.242 0.000 2.469 17 A HA 0.665 4.981 4.320 -0.007 0.000 0.299 17 A C -1.869 175.699 177.584 -0.027 0.000 1.098 17 A CA 0.074 51.929 52.037 -0.303 0.000 0.737 17 A CB 1.232 20.043 19.000 -0.315 0.000 1.312 17 A HN 0.451 nan 8.150 nan 0.000 0.414 18 D N -0.264 120.088 120.400 -0.080 0.000 2.683 18 D HA 0.376 5.012 4.640 -0.007 0.000 0.246 18 D C -2.842 173.406 176.300 -0.087 0.000 1.238 18 D CA -1.122 52.887 54.000 0.015 0.000 0.759 18 D CB 0.446 41.253 40.800 0.012 0.000 1.349 18 D HN 0.053 nan 8.370 nan 0.000 0.426 19 P HA -0.172 nan 4.420 nan 0.000 0.217 19 P C 1.328 178.562 177.300 -0.111 0.000 1.151 19 P CA 1.686 64.747 63.100 -0.066 0.000 0.849 19 P CB 0.233 31.949 31.700 0.027 0.000 0.787 20 R N 0.106 120.563 120.500 -0.072 0.000 2.092 20 R HA -0.025 4.311 4.340 -0.007 0.000 0.231 20 R C 2.237 178.477 176.300 -0.099 0.000 1.119 20 R CA 1.429 57.492 56.100 -0.061 0.000 0.970 20 R CB -0.589 29.691 30.300 -0.035 0.000 0.864 20 R HN 0.047 nan 8.270 nan 0.000 0.440 21 R N -0.192 120.220 120.500 -0.147 0.000 2.090 21 R HA 0.015 4.350 4.340 -0.007 0.000 0.228 21 R C 2.024 178.179 176.300 -0.243 0.000 1.110 21 R CA 1.184 57.173 56.100 -0.185 0.000 0.973 21 R CB -0.248 29.919 30.300 -0.221 0.000 0.869 21 R HN 0.204 nan 8.270 nan 0.000 0.440 22 I N 0.415 120.775 120.570 -0.351 0.000 2.226 22 I HA -0.238 3.928 4.170 -0.007 0.000 0.245 22 I C 2.482 178.445 176.117 -0.256 0.000 1.100 22 I CA 1.347 62.399 61.300 -0.413 0.000 1.374 22 I CB -1.185 36.398 38.000 -0.695 0.000 1.057 22 I HN 0.145 nan 8.210 nan 0.000 0.413 23 S N 1.021 116.611 115.700 -0.184 0.000 2.382 23 S HA -0.178 4.288 4.470 -0.007 0.000 0.228 23 S C 2.081 176.663 174.600 -0.031 0.000 1.027 23 S CA 1.128 59.265 58.200 -0.105 0.000 0.991 23 S CB -0.384 62.813 63.200 -0.006 0.000 0.823 23 S HN 0.354 nan 8.310 nan 0.000 0.469 24 L N 1.723 122.923 121.223 -0.038 0.000 2.042 24 L HA -0.001 4.335 4.340 -0.007 0.000 0.210 24 L C 2.113 178.948 176.870 -0.058 0.000 1.076 24 L CA 1.804 56.630 54.840 -0.022 0.000 0.749 24 L CB -0.701 41.316 42.059 -0.070 0.000 0.893 24 L HN 0.410 nan 8.230 nan 0.000 0.432 25 L N -0.696 120.456 121.223 -0.119 0.000 2.046 25 L HA -0.222 4.114 4.340 -0.007 0.000 0.208 25 L C 2.616 179.417 176.870 -0.114 0.000 1.077 25 L CA 1.622 56.390 54.840 -0.120 0.000 0.747 25 L CB -0.716 41.258 42.059 -0.143 0.000 0.896 25 L HN 0.272 nan 8.230 nan 0.000 0.432 26 K N -1.080 119.222 120.400 -0.163 0.000 2.097 26 K HA -0.130 4.185 4.320 -0.007 0.000 0.205 26 K C 2.092 178.559 176.600 -0.222 0.000 1.050 26 K CA 0.914 57.075 56.287 -0.208 0.000 0.938 26 K CB -0.205 32.116 32.500 -0.298 0.000 0.718 26 K HN 0.372 nan 8.250 nan 0.000 0.442 27 H N 0.714 119.746 119.070 -0.063 0.000 2.462 27 H HA 0.033 4.585 4.556 -0.007 0.000 0.292 27 H C 2.119 177.417 175.328 -0.051 0.000 1.049 27 H CA 0.899 56.916 56.048 -0.051 0.000 1.334 27 H CB -0.004 29.728 29.762 -0.051 0.000 1.404 27 H HN 0.161 nan 8.280 nan 0.000 0.544 28 I N 0.411 120.999 120.570 0.031 0.000 2.202 28 I HA -0.214 3.952 4.170 -0.007 0.000 0.242 28 I C 2.815 178.924 176.117 -0.014 0.000 1.091 28 I CA 0.928 62.223 61.300 -0.009 0.000 1.368 28 I CB -0.340 37.629 38.000 -0.051 0.000 1.058 28 I HN 0.120 nan 8.210 nan 0.000 0.410 29 A N 1.188 123.990 122.820 -0.031 0.000 1.892 29 A HA -0.203 4.113 4.320 -0.007 0.000 0.218 29 A C 2.327 179.902 177.584 -0.015 0.000 1.188 29 A CA 1.655 53.676 52.037 -0.028 0.000 0.631 29 A CB -0.966 18.008 19.000 -0.044 0.000 0.822 29 A HN 0.374 nan 8.150 nan 0.000 0.447 30 L N 0.073 121.288 121.223 -0.013 0.000 1.994 30 L HA -0.188 4.148 4.340 -0.007 0.000 0.208 30 L C 3.075 179.957 176.870 0.020 0.000 1.071 30 L CA 1.838 56.681 54.840 0.006 0.000 0.745 30 L CB -0.460 41.615 42.059 0.026 0.000 0.892 30 L HN 0.632 nan 8.230 nan 0.000 0.431 31 S N -0.777 114.942 115.700 0.031 0.000 2.436 31 S HA 0.026 4.491 4.470 -0.007 0.000 0.228 31 S C 1.632 176.239 174.600 0.012 0.000 1.014 31 S CA 0.540 58.754 58.200 0.023 0.000 0.950 31 S CB 0.033 63.248 63.200 0.025 0.000 0.784 31 S HN 0.561 nan 8.310 nan 0.000 0.504 32 G N 0.804 109.609 108.800 0.010 0.000 2.153 32 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.252 32 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.252 32 G C 0.066 174.974 174.900 0.012 0.000 0.994 32 G CA 0.584 45.689 45.100 0.009 0.000 0.698 32 G HN 1.765 nan 8.290 nan 0.000 0.521 33 S N -1.886 113.819 115.700 0.008 0.000 2.547 33 S HA 0.679 5.145 4.470 -0.007 0.000 0.270 33 S C 0.960 175.559 174.600 -0.001 0.000 1.150 33 S CA -0.199 58.009 58.200 0.013 0.000 0.850 33 S CB 1.173 64.382 63.200 0.014 0.000 1.118 33 S HN 0.367 nan 8.310 nan 0.000 0.461 34 I N 2.219 122.792 120.570 0.005 0.000 2.286 34 I HA -0.108 4.058 4.170 -0.007 0.000 0.245 34 I C 2.800 178.960 176.117 0.071 0.000 1.104 34 I CA 1.626 62.904 61.300 -0.036 0.000 1.397 34 I CB -0.374 37.520 38.000 -0.177 0.000 1.072 34 I HN 0.886 nan 8.210 nan 0.000 0.417 35 S N 0.192 115.948 115.700 0.094 0.000 2.371 35 S HA -0.234 4.232 4.470 -0.007 0.000 0.224 35 S C 2.007 176.573 174.600 -0.056 0.000 1.029 35 S CA 0.950 59.114 58.200 -0.059 0.000 0.978 35 S CB -0.397 62.560 63.200 -0.405 0.000 0.833 35 S HN 0.327 nan 8.310 nan 0.000 0.466 36 Q N 1.993 121.766 119.800 -0.045 0.000 2.119 36 Q HA 0.144 4.479 4.340 -0.007 0.000 0.201 36 Q C 2.143 178.122 176.000 -0.034 0.000 0.972 36 Q CA 1.857 57.634 55.803 -0.043 0.000 0.847 36 Q CB -1.347 27.372 28.738 -0.031 0.000 0.903 36 Q HN 0.620 nan 8.270 nan 0.000 0.433 37 G N 0.087 108.880 108.800 -0.011 0.000 2.476 37 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.218 37 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.218 37 G C 1.480 176.371 174.900 -0.016 0.000 1.164 37 G CA 1.220 46.324 45.100 0.007 0.000 0.768 37 G HN 0.534 nan 8.290 nan 0.000 0.560 38 A N 0.665 123.480 122.820 -0.008 0.000 1.902 38 A HA -0.015 4.301 4.320 -0.007 0.000 0.217 38 A C 2.323 179.888 177.584 -0.031 0.000 1.181 38 A CA 2.016 54.052 52.037 -0.001 0.000 0.623 38 A CB -0.369 18.675 19.000 0.074 0.000 0.818 38 A HN 0.382 nan 8.150 nan 0.000 0.443 39 K N -0.310 120.066 120.400 -0.040 0.000 1.991 39 K HA -0.172 4.144 4.320 -0.007 0.000 0.212 39 K C 1.656 178.180 176.600 -0.126 0.000 1.049 39 K CA 1.597 57.844 56.287 -0.066 0.000 0.932 39 K CB -0.430 32.032 32.500 -0.064 0.000 0.717 39 K HN 0.417 nan 8.250 nan 0.000 0.441 40 D N 0.655 120.942 120.400 -0.189 0.000 2.158 40 D HA -0.172 4.463 4.640 -0.007 0.000 0.197 40 D C 1.592 177.587 176.300 -0.509 0.000 0.995 40 D CA 1.441 55.203 54.000 -0.396 0.000 0.846 40 D CB -0.185 40.289 40.800 -0.544 0.000 0.941 40 D HN 0.273 nan 8.370 nan 0.000 0.456 41 A N -0.525 122.115 122.820 -0.300 0.000 2.208 41 A HA 0.422 4.738 4.320 -0.007 0.000 0.209 41 A C 1.732 179.274 177.584 -0.070 0.000 1.161 41 A CA 1.030 52.994 52.037 -0.122 0.000 0.782 41 A CB -0.104 18.924 19.000 0.046 0.000 0.816 41 A HN 0.278 nan 8.150 nan 0.000 0.477 42 G N -0.435 108.315 108.800 -0.084 0.000 2.132 42 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.228 42 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.228 42 G C 0.118 175.004 174.900 -0.023 0.000 1.000 42 G CA 0.317 45.388 45.100 -0.049 0.000 0.693 42 G HN 1.295 nan 8.290 nan 0.000 0.515 43 I N -2.022 118.539 120.570 -0.015 0.000 3.067 43 I HA 0.869 5.034 4.170 -0.007 0.000 0.312 43 I C 0.722 176.856 176.117 0.028 0.000 1.073 43 I CA -0.724 60.578 61.300 0.004 0.000 1.016 43 I CB 1.839 39.838 38.000 -0.001 0.000 1.227 43 I HN 0.312 nan 8.210 nan 0.000 0.456 44 S N 1.521 117.248 115.700 0.044 0.000 2.584 44 S HA 0.037 4.502 4.470 -0.007 0.000 0.270 44 S C 0.825 175.510 174.600 0.143 0.000 1.346 44 S CA -0.164 58.087 58.200 0.085 0.000 1.018 44 S CB 0.514 63.763 63.200 0.081 0.000 0.899 44 S HN 0.745 nan 8.310 nan 0.000 0.542 45 Y N 3.103 123.427 120.300 0.040 0.000 2.081 45 Y HA -0.215 4.331 4.550 -0.007 0.000 0.280 45 Y C 2.405 178.396 175.900 0.152 0.000 1.163 45 Y CA 2.316 60.464 58.100 0.079 0.000 1.135 45 Y CB -0.871 37.658 38.460 0.114 0.000 0.970 45 Y HN 0.948 nan 8.280 nan 0.000 0.498 46 K N -1.295 119.165 120.400 0.100 0.000 2.103 46 K HA -0.134 4.182 4.320 -0.007 0.000 0.207 46 K C 2.327 178.957 176.600 0.050 0.000 1.048 46 K CA 1.929 58.234 56.287 0.030 0.000 0.930 46 K CB -0.739 31.786 32.500 0.042 0.000 0.716 46 K HN 0.114 nan 8.250 nan 0.000 0.444 47 S N 0.015 115.743 115.700 0.046 0.000 2.387 47 S HA 0.054 4.519 4.470 -0.007 0.000 0.226 47 S C 2.052 176.651 174.600 -0.002 0.000 1.026 47 S CA 0.754 58.971 58.200 0.027 0.000 0.972 47 S CB -0.407 62.809 63.200 0.027 0.000 0.814 47 S HN 0.546 nan 8.310 nan 0.000 0.477 48 A N -0.011 122.792 122.820 -0.027 0.000 1.908 48 A HA -0.131 4.184 4.320 -0.007 0.000 0.218 48 A C 1.825 179.288 177.584 -0.203 0.000 1.181 48 A CA 1.386 53.350 52.037 -0.120 0.000 0.627 48 A CB -1.012 17.905 19.000 -0.139 0.000 0.818 48 A HN 0.738 nan 8.150 nan 0.000 0.445 49 W N 0.442 121.656 121.300 -0.143 0.000 2.379 49 W HA -0.109 4.547 4.660 -0.006 0.000 0.307 49 W C 1.938 178.407 176.519 -0.083 0.000 1.200 49 W CA 1.078 58.334 57.345 -0.149 0.000 1.297 49 W CB -0.101 29.209 29.460 -0.249 0.000 1.140 49 W HN 0.334 nan 8.180 nan 0.000 0.507 50 D N -0.062 120.426 120.400 0.147 0.000 2.123 50 D HA -0.206 4.430 4.640 -0.007 0.000 0.196 50 D C 2.156 178.493 176.300 0.062 0.000 0.992 50 D CA 1.940 55.997 54.000 0.095 0.000 0.833 50 D CB -0.987 39.846 40.800 0.056 0.000 0.954 50 D HN 0.141 nan 8.370 nan 0.000 0.455 51 A N 0.902 123.732 122.820 0.017 0.000 1.858 51 A HA -0.155 4.161 4.320 -0.007 0.000 0.216 51 A C 2.439 180.018 177.584 -0.009 0.000 1.190 51 A CA 1.070 53.100 52.037 -0.013 0.000 0.617 51 A CB -0.840 18.125 19.000 -0.058 0.000 0.827 51 A HN 0.187 nan 8.150 nan 0.000 0.443 52 I N 0.254 120.799 120.570 -0.041 0.000 2.163 52 I HA -0.306 3.859 4.170 -0.007 0.000 0.243 52 I C 2.122 178.286 176.117 0.079 0.000 1.085 52 I CA 1.382 62.665 61.300 -0.029 0.000 1.347 52 I CB -0.506 37.395 38.000 -0.165 0.000 1.044 52 I HN 0.337 nan 8.210 nan 0.000 0.408 53 N N 0.540 119.327 118.700 0.145 0.000 2.166 53 N HA -0.238 4.498 4.740 -0.007 0.000 0.186 53 N C 1.768 177.349 175.510 0.119 0.000 1.019 53 N CA 1.362 54.506 53.050 0.157 0.000 0.856 53 N CB -0.320 38.264 38.487 0.162 0.000 0.993 53 N HN 0.505 nan 8.380 nan 0.000 0.426 54 E N 0.615 120.878 120.200 0.105 0.000 2.072 54 E HA -0.068 4.278 4.350 -0.007 0.000 0.191 54 E C 1.939 178.643 176.600 0.173 0.000 0.985 54 E CA 0.680 57.148 56.400 0.114 0.000 0.801 54 E CB 0.050 29.806 29.700 0.093 0.000 0.750 54 E HN 0.246 nan 8.360 nan 0.000 0.452 55 M N 0.627 120.332 119.600 0.176 0.000 2.080 55 M HA -0.172 4.303 4.480 -0.007 0.000 0.260 55 M C 2.045 178.552 176.300 0.345 0.000 1.068 55 M CA 1.318 56.805 55.300 0.312 0.000 1.109 55 M CB -0.383 32.288 32.600 0.119 0.000 1.342 55 M HN 0.084 nan 8.290 nan 0.000 0.405 56 N N 0.228 119.051 118.700 0.206 0.000 2.043 56 N HA -0.192 4.544 4.740 -0.007 0.000 0.193 56 N C 1.669 177.241 175.510 0.103 0.000 1.037 56 N CA 1.218 54.357 53.050 0.148 0.000 0.851 56 N CB -0.559 37.999 38.487 0.117 0.000 1.027 56 N HN 0.385 nan 8.380 nan 0.000 0.422 57 Q N 0.561 120.420 119.800 0.100 0.000 2.020 57 Q HA -0.051 4.285 4.340 -0.007 0.000 0.202 57 Q C 2.191 178.223 176.000 0.053 0.000 0.982 57 Q CA 1.031 56.872 55.803 0.063 0.000 0.838 57 Q CB -0.259 28.517 28.738 0.063 0.000 0.899 57 Q HN 0.377 nan 8.270 nan 0.000 0.423 58 L N 0.560 121.838 121.223 0.091 0.000 2.093 58 L HA -0.148 4.188 4.340 -0.007 0.000 0.208 58 L C 2.571 179.399 176.870 -0.071 0.000 1.085 58 L CA 1.443 56.305 54.840 0.036 0.000 0.755 58 L CB -0.393 41.740 42.059 0.123 0.000 0.904 58 L HN 0.269 nan 8.230 nan 0.000 0.435 59 S N -1.357 114.308 115.700 -0.057 0.000 2.470 59 S HA -0.083 4.383 4.470 -0.007 0.000 0.225 59 S C 0.839 175.421 174.600 -0.030 0.000 1.006 59 S CA 0.368 58.482 58.200 -0.143 0.000 0.934 59 S CB 0.044 63.216 63.200 -0.046 0.000 0.778 59 S HN 0.502 nan 8.310 nan 0.000 0.517 60 E N -0.447 119.734 120.200 -0.032 0.000 3.413 60 E HA -0.202 4.144 4.350 -0.007 0.000 0.300 60 E C -0.427 176.036 176.600 -0.228 0.000 0.891 60 E CA 0.898 57.241 56.400 -0.094 0.000 1.050 60 E CB -1.892 27.742 29.700 -0.110 0.000 1.534 60 E HN 0.764 nan 8.360 nan 0.000 0.436 61 H N -1.022 117.880 119.070 -0.279 0.000 2.858 61 H HA 0.557 5.109 4.556 -0.007 0.000 0.318 61 H C 0.061 175.302 175.328 -0.145 0.000 1.419 61 H CA -0.667 55.175 56.048 -0.344 0.000 1.373 61 H CB 0.828 30.033 29.762 -0.930 0.000 1.915 61 H HN -0.099 nan 8.280 nan 0.000 0.704 62 I N 2.026 122.628 120.570 0.054 0.000 2.404 62 I HA 0.062 4.228 4.170 -0.007 0.000 0.293 62 I C 0.527 176.740 176.117 0.161 0.000 0.992 62 I CA -0.136 61.219 61.300 0.092 0.000 1.149 62 I CB 1.528 39.571 38.000 0.072 0.000 1.315 62 I HN 0.540 nan 8.210 nan 0.000 0.446 63 L N 5.110 126.432 121.223 0.165 0.000 2.470 63 L HA 0.284 4.620 4.340 -0.007 0.000 0.219 63 L C 0.244 177.175 176.870 0.101 0.000 1.071 63 L CA 0.795 55.749 54.840 0.190 0.000 0.850 63 L CB 0.546 42.709 42.059 0.174 0.000 1.040 63 L HN 0.261 nan 8.230 nan 0.000 0.475 64 V N 0.045 119.999 119.914 0.067 0.000 2.588 64 V HA 0.352 4.468 4.120 -0.007 0.000 0.304 64 V C -0.286 175.842 176.094 0.056 0.000 1.042 64 V CA -0.765 61.551 62.300 0.027 0.000 0.877 64 V CB 2.688 34.483 31.823 -0.048 0.000 0.996 64 V HN 0.118 nan 8.190 nan 0.000 0.425 77 V N -0.539 119.386 119.914 0.019 0.000 3.102 77 V HA 0.835 4.951 4.120 -0.007 0.000 0.312 77 V C -0.175 175.926 176.094 0.012 0.000 1.135 77 V CA -1.158 61.149 62.300 0.013 0.000 1.022 77 V CB 1.602 33.437 31.823 0.020 0.000 1.056 77 V HN 0.916 nan 8.190 nan 0.000 0.436 78 L N 2.355 123.582 121.223 0.007 0.000 2.395 78 L HA 0.476 4.812 4.340 -0.007 0.000 0.269 78 L C 1.267 178.162 176.870 0.041 0.000 1.133 78 L CA -0.094 54.756 54.840 0.017 0.000 0.812 78 L CB 1.511 43.569 42.059 -0.002 0.000 1.125 78 L HN 1.075 nan 8.230 nan 0.000 0.452 79 T N -0.827 113.771 114.554 0.073 0.000 2.715 79 T HA 0.092 4.438 4.350 -0.007 0.000 0.320 79 T C 1.089 175.843 174.700 0.091 0.000 1.046 79 T CA -0.280 61.876 62.100 0.095 0.000 0.983 79 T CB 0.807 69.760 68.868 0.143 0.000 1.183 79 T HN 0.641 nan 8.240 nan 0.000 0.522 80 R N -1.198 119.367 120.500 0.109 0.000 2.062 80 R HA -0.044 4.292 4.340 -0.007 0.000 0.229 80 R C 2.394 178.745 176.300 0.085 0.000 1.128 80 R CA 0.915 57.065 56.100 0.083 0.000 0.960 80 R CB -0.804 29.546 30.300 0.084 0.000 0.855 80 R HN 0.742 nan 8.270 nan 0.000 0.432 81 Y N 0.516 120.834 120.300 0.030 0.000 2.151 81 Y HA -0.182 4.364 4.550 -0.006 0.000 0.284 81 Y C 2.047 177.950 175.900 0.005 0.000 1.166 81 Y CA 2.089 60.185 58.100 -0.008 0.000 1.163 81 Y CB -0.710 37.741 38.460 -0.014 0.000 0.974 81 Y HN 0.211 nan 8.280 nan 0.000 0.511 82 G N -0.707 108.155 108.800 0.103 0.000 2.421 82 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.216 82 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.216 82 G C 1.399 176.261 174.900 -0.062 0.000 1.171 82 G CA 0.971 46.084 45.100 0.021 0.000 0.775 82 G HN 0.520 nan 8.290 nan 0.000 0.543 83 Q N -0.110 119.667 119.800 -0.038 0.000 2.050 83 Q HA -0.021 4.315 4.340 -0.007 0.000 0.202 83 Q C 2.731 178.685 176.000 -0.075 0.000 0.980 83 Q CA 1.041 56.815 55.803 -0.048 0.000 0.840 83 Q CB -0.168 28.556 28.738 -0.024 0.000 0.898 83 Q HN 0.360 nan 8.270 nan 0.000 0.424 84 R N 0.203 120.638 120.500 -0.109 0.000 2.189 84 R HA -0.083 4.252 4.340 -0.007 0.000 0.223 84 R C 2.196 178.405 176.300 -0.150 0.000 1.092 84 R CA 0.518 56.545 56.100 -0.122 0.000 0.989 84 R CB -0.209 30.006 30.300 -0.141 0.000 0.876 84 R HN 0.179 nan 8.270 nan 0.000 0.457 85 L N 1.024 122.117 121.223 -0.216 0.000 2.027 85 L HA -0.102 4.234 4.340 -0.007 0.000 0.206 85 L C 1.876 178.747 176.870 0.002 0.000 1.074 85 L CA 1.671 56.429 54.840 -0.136 0.000 0.745 85 L CB -0.243 41.709 42.059 -0.179 0.000 0.898 85 L HN 0.070 nan 8.230 nan 0.000 0.433 86 I N -0.619 119.921 120.570 -0.051 0.000 2.208 86 I HA -0.340 3.826 4.170 -0.007 0.000 0.245 86 I C 2.539 178.676 176.117 0.033 0.000 1.097 86 I CA 1.417 62.703 61.300 -0.022 0.000 1.363 86 I CB -0.433 37.523 38.000 -0.073 0.000 1.051 86 I HN 0.441 nan 8.210 nan 0.000 0.413 87 Q N 0.438 120.236 119.800 -0.003 0.000 2.124 87 Q HA -0.230 4.106 4.340 -0.007 0.000 0.202 87 Q C 2.407 178.416 176.000 0.014 0.000 0.977 87 Q CA 1.472 57.276 55.803 0.000 0.000 0.850 87 Q CB -0.211 28.513 28.738 -0.023 0.000 0.901 87 Q HN 0.556 nan 8.270 nan 0.000 0.429 88 L N -0.514 120.721 121.223 0.020 0.000 2.131 88 L HA -0.209 4.127 4.340 -0.007 0.000 0.210 88 L C 1.792 178.652 176.870 -0.016 0.000 1.092 88 L CA 1.186 56.024 54.840 -0.004 0.000 0.759 88 L CB -0.098 41.955 42.059 -0.009 0.000 0.903 88 L HN 0.179 nan 8.230 nan 0.000 0.435 89 Y N 0.349 120.620 120.300 -0.050 0.000 2.200 89 Y HA -0.241 4.305 4.550 -0.007 0.000 0.290 89 Y C 2.416 178.295 175.900 -0.034 0.000 1.137 89 Y CA 1.639 59.715 58.100 -0.041 0.000 1.163 89 Y CB -0.320 38.108 38.460 -0.052 0.000 0.988 89 Y HN 0.269 nan 8.280 nan 0.000 0.518 90 D N -0.215 120.247 120.400 0.103 0.000 2.182 90 D HA -0.169 4.467 4.640 -0.007 0.000 0.201 90 D C 2.169 178.476 176.300 0.013 0.000 0.986 90 D CA 0.892 54.920 54.000 0.045 0.000 0.847 90 D CB -0.496 40.319 40.800 0.024 0.000 0.942 90 D HN 0.247 nan 8.370 nan 0.000 0.467 91 L N 0.667 121.886 121.223 -0.006 0.000 1.989 91 L HA -0.148 4.188 4.340 -0.007 0.000 0.211 91 L C 2.170 179.019 176.870 -0.036 0.000 1.071 91 L CA 1.374 56.199 54.840 -0.024 0.000 0.749 91 L CB -0.873 41.163 42.059 -0.037 0.000 0.890 91 L HN 0.024 nan 8.230 nan 0.000 0.431 92 L N 0.365 121.550 121.223 -0.064 0.000 1.997 92 L HA -0.203 4.133 4.340 -0.007 0.000 0.216 92 L C 2.464 179.315 176.870 -0.032 0.000 1.074 92 L CA 2.392 57.186 54.840 -0.076 0.000 0.763 92 L CB -1.333 40.641 42.059 -0.142 0.000 0.890 92 L HN 0.331 nan 8.230 nan 0.000 0.434 93 A N -1.679 121.141 122.820 -0.001 0.000 2.070 93 A HA -0.173 4.142 4.320 -0.007 0.000 0.220 93 A C 2.118 179.716 177.584 0.022 0.000 1.159 93 A CA 1.354 53.407 52.037 0.027 0.000 0.656 93 A CB -0.458 18.567 19.000 0.042 0.000 0.800 93 A HN 0.611 nan 8.150 nan 0.000 0.453 94 Q N -0.368 119.437 119.800 0.009 0.000 2.187 94 Q HA 0.003 4.339 4.340 -0.007 0.000 0.199 94 Q C 1.930 177.936 176.000 0.010 0.000 0.957 94 Q CA 1.527 57.336 55.803 0.009 0.000 0.857 94 Q CB -0.291 28.448 28.738 0.001 0.000 0.929 94 Q HN 0.949 nan 8.270 nan 0.000 0.453 95 I N -2.012 118.556 120.570 -0.004 0.000 3.956 95 I HA 0.042 4.208 4.170 -0.007 0.000 0.333 95 I C 1.812 177.921 176.117 -0.014 0.000 1.302 95 I CA 0.077 61.370 61.300 -0.011 0.000 1.122 95 I CB -0.211 37.770 38.000 -0.031 0.000 1.013 95 I HN -0.003 nan 8.210 nan 0.000 0.405 96 Q N 1.338 121.141 119.800 0.005 0.000 2.135 96 Q HA -0.288 4.048 4.340 -0.007 0.000 0.204 96 Q C 2.005 178.075 176.000 0.116 0.000 0.981 96 Q CA 1.888 57.692 55.803 0.002 0.000 0.856 96 Q CB -0.551 28.250 28.738 0.105 0.000 0.902 96 Q HN 0.533 nan 8.270 nan 0.000 0.425 97 Q N 1.240 121.136 119.800 0.161 0.000 2.172 97 Q HA -0.045 4.291 4.340 -0.007 0.000 0.200 97 Q C 1.628 177.710 176.000 0.136 0.000 0.964 97 Q CA 1.605 57.531 55.803 0.205 0.000 0.855 97 Q CB 0.171 28.981 28.738 0.120 0.000 0.918 97 Q HN 0.435 nan 8.270 nan 0.000 0.444 98 K N -0.343 120.098 120.400 0.069 0.000 2.026 98 K HA -0.090 4.226 4.320 -0.007 0.000 0.208 98 K C 2.058 178.671 176.600 0.022 0.000 1.048 98 K CA 1.275 57.589 56.287 0.043 0.000 0.929 98 K CB -0.339 32.176 32.500 0.025 0.000 0.713 98 K HN 0.262 nan 8.250 nan 0.000 0.439 99 A N 0.855 123.652 122.820 -0.039 0.000 1.908 99 A HA -0.167 4.149 4.320 -0.007 0.000 0.218 99 A C 1.952 179.468 177.584 -0.113 0.000 1.181 99 A CA 1.444 53.405 52.037 -0.128 0.000 0.627 99 A CB -0.768 18.073 19.000 -0.265 0.000 0.818 99 A HN 0.210 nan 8.150 nan 0.000 0.445 100 F N 0.539 120.489 119.950 -0.001 0.000 2.234 100 F HA -0.108 4.415 4.527 -0.005 0.000 0.299 100 F C 1.989 177.788 175.800 -0.001 0.000 1.087 100 F CA 1.457 59.456 58.000 -0.001 0.000 1.340 100 F CB -0.316 38.683 39.000 -0.002 0.000 1.031 100 F HN 0.210 nan 8.300 nan 0.000 0.500 101 D N -0.296 120.207 120.400 0.171 0.000 2.149 101 D HA -0.101 4.535 4.640 -0.007 0.000 0.201 101 D C 2.564 178.902 176.300 0.063 0.000 0.972 101 D CA 0.930 54.987 54.000 0.095 0.000 0.835 101 D CB -0.521 40.318 40.800 0.066 0.000 0.966 101 D HN 0.075 nan 8.370 nan 0.000 0.476 102 V N 1.185 121.128 119.914 0.049 0.000 2.343 102 V HA -0.207 3.909 4.120 -0.007 0.000 0.247 102 V C 2.424 178.536 176.094 0.031 0.000 1.051 102 V CA 1.056 63.374 62.300 0.031 0.000 1.036 102 V CB -0.372 31.459 31.823 0.014 0.000 0.654 102 V HN 0.150 nan 8.190 nan 0.000 0.451 103 L N 1.142 122.389 121.223 0.039 0.000 2.093 103 L HA -0.098 4.238 4.340 -0.007 0.000 0.208 103 L C 2.440 179.344 176.870 0.057 0.000 1.085 103 L CA 2.464 57.332 54.840 0.045 0.000 0.755 103 L CB -0.627 41.476 42.059 0.073 0.000 0.904 103 L HN 0.472 nan 8.230 nan 0.000 0.435 104 S N -2.085 113.658 115.700 0.072 0.000 2.593 104 S HA -0.009 4.457 4.470 -0.007 0.000 0.217 104 S C 0.911 175.530 174.600 0.032 0.000 0.966 104 S CA -0.032 58.200 58.200 0.054 0.000 0.914 104 S CB -0.734 62.501 63.200 0.058 0.000 0.776 104 S HN 0.472 nan 8.310 nan 0.000 0.523 105 D N 2.555 122.973 120.400 0.028 0.000 2.498 105 D HA 0.148 4.784 4.640 -0.007 0.000 0.229 105 D C 0.110 176.417 176.300 0.013 0.000 1.188 105 D CA -0.140 53.870 54.000 0.017 0.000 1.028 105 D CB 0.016 40.827 40.800 0.018 0.000 1.087 105 D HN 0.101 nan 8.370 nan 0.000 0.510 106 D N 1.306 121.711 120.400 0.010 0.000 2.265 106 D HA -0.146 4.490 4.640 -0.007 0.000 0.208 106 D C 0.893 177.196 176.300 0.005 0.000 0.977 106 D CA 0.878 54.883 54.000 0.008 0.000 0.871 106 D CB 0.313 41.116 40.800 0.005 0.000 0.925 106 D HN 0.476 nan 8.370 nan 0.000 0.485 107 D N -0.045 120.357 120.400 0.003 0.000 2.333 107 D HA 0.093 4.729 4.640 -0.007 0.000 0.208 107 D C 0.757 177.061 176.300 0.007 0.000 0.984 107 D CA 0.123 54.124 54.000 0.002 0.000 0.873 107 D CB -0.029 40.769 40.800 -0.004 0.000 0.935 107 D HN 0.065 nan 8.370 nan 0.000 0.521 108 A N 1.375 124.202 122.820 0.011 0.000 2.425 108 A HA 0.211 4.526 4.320 -0.007 0.000 0.242 108 A C 0.669 178.261 177.584 0.013 0.000 1.077 108 A CA -0.332 51.715 52.037 0.017 0.000 0.781 108 A CB 0.403 19.418 19.000 0.025 0.000 1.020 108 A HN 0.019 nan 8.150 nan 0.000 0.494 109 L N 1.027 122.258 121.223 0.012 0.000 2.444 109 L HA 0.183 4.519 4.340 -0.007 0.000 0.251 109 L C -1.652 175.221 176.870 0.005 0.000 1.247 109 L CA -0.689 54.155 54.840 0.006 0.000 0.825 109 L CB -1.284 40.777 42.059 0.003 0.000 1.129 109 L HN 0.494 nan 8.230 nan 0.000 0.527 110 P HA 0.107 nan 4.420 nan 0.000 0.268 110 P C -0.476 176.824 177.300 -0.001 0.000 1.205 110 P CA -0.509 62.592 63.100 0.001 0.000 0.771 110 P CB 0.396 32.096 31.700 -0.001 0.000 0.858 111 L N 3.252 124.475 121.223 -0.001 0.000 2.418 111 L HA 0.134 4.469 4.340 -0.007 0.000 0.274 111 L C 1.028 177.893 176.870 -0.007 0.000 1.135 111 L CA 0.538 55.376 54.840 -0.004 0.000 0.870 111 L CB -0.322 41.733 42.059 -0.006 0.000 1.154 111 L HN 0.301 nan 8.230 nan 0.000 0.462 112 N N 2.155 120.850 118.700 -0.009 0.000 2.418 112 N HA 0.064 4.800 4.740 -0.007 0.000 0.199 112 N C -0.319 175.184 175.510 -0.013 0.000 1.044 112 N CA 0.854 53.898 53.050 -0.011 0.000 0.943 112 N CB 0.418 38.898 38.487 -0.012 0.000 1.154 112 N HN 0.577 nan 8.380 nan 0.000 0.467 113 S N 0.058 115.750 115.700 -0.013 0.000 2.659 113 S HA 0.343 4.809 4.470 -0.007 0.000 0.312 113 S C 0.496 175.088 174.600 -0.015 0.000 1.114 113 S CA -0.710 57.482 58.200 -0.015 0.000 1.063 113 S CB 0.797 63.989 63.200 -0.013 0.000 0.996 113 S HN 0.312 nan 8.310 nan 0.000 0.478 114 L N 6.288 127.500 121.223 -0.020 0.000 2.056 114 L HA 0.187 4.523 4.340 -0.007 0.000 0.207 114 L C 1.801 178.661 176.870 -0.016 0.000 1.078 114 L CA 1.714 56.541 54.840 -0.022 0.000 0.749 114 L CB -0.653 41.384 42.059 -0.037 0.000 0.901 114 L HN 0.858 nan 8.230 nan 0.000 0.433 115 L N -0.501 120.712 121.223 -0.017 0.000 2.083 115 L HA -0.187 4.149 4.340 -0.007 0.000 0.209 115 L C 2.672 179.539 176.870 -0.005 0.000 1.083 115 L CA 1.203 56.036 54.840 -0.011 0.000 0.752 115 L CB -0.979 41.073 42.059 -0.013 0.000 0.899 115 L HN 0.386 nan 8.230 nan 0.000 0.433 116 A N -0.039 122.776 122.820 -0.008 0.000 1.898 116 A HA -0.120 4.195 4.320 -0.007 0.000 0.216 116 A C 2.544 180.121 177.584 -0.012 0.000 1.181 116 A CA 1.588 53.618 52.037 -0.011 0.000 0.620 116 A CB -0.640 18.350 19.000 -0.017 0.000 0.819 116 A HN 0.388 nan 8.150 nan 0.000 0.442 117 A N 0.769 123.588 122.820 -0.002 0.000 1.902 117 A HA -0.093 4.223 4.320 -0.007 0.000 0.217 117 A C 2.022 179.635 177.584 0.049 0.000 1.181 117 A CA 1.524 53.574 52.037 0.020 0.000 0.623 117 A CB -0.811 18.204 19.000 0.024 0.000 0.818 117 A HN 0.914 nan 8.150 nan 0.000 0.443 118 I N -2.468 118.122 120.570 0.034 0.000 3.291 118 I HA 0.055 4.221 4.170 -0.007 0.000 0.279 118 I C 1.764 177.913 176.117 0.053 0.000 1.294 118 I CA 1.432 62.760 61.300 0.047 0.000 1.428 118 I CB 0.013 38.028 38.000 0.025 0.000 1.070 118 I HN 0.306 nan 8.210 nan 0.000 0.478 119 S N 0.612 116.334 115.700 0.036 0.000 2.578 119 S HA 0.245 4.711 4.470 -0.007 0.000 0.228 119 S C 2.254 176.863 174.600 0.014 0.000 1.022 119 S CA 0.382 58.600 58.200 0.029 0.000 0.967 119 S CB -0.016 63.193 63.200 0.015 0.000 0.914 119 S HN 0.489 nan 8.310 nan 0.000 0.515 120 R N 0.983 121.463 120.500 -0.032 0.000 2.080 120 R HA 0.117 4.453 4.340 -0.007 0.000 0.236 120 R C 1.589 177.738 176.300 -0.252 0.000 1.137 120 R CA 2.160 58.143 56.100 -0.195 0.000 0.943 120 R CB -1.820 28.241 30.300 -0.399 0.000 0.846 120 R HN 0.643 nan 8.270 nan 0.000 0.431 121 F N -0.703 119.281 119.950 0.057 0.000 2.695 121 F HA 0.279 4.805 4.527 -0.003 0.000 0.303 121 F C 2.413 178.243 175.800 0.051 0.000 1.091 121 F CA 0.609 58.648 58.000 0.064 0.000 1.300 121 F CB 0.797 39.819 39.000 0.037 0.000 1.071 121 F HN 0.283 nan 8.300 nan 0.000 0.578 122 S N -0.616 115.186 115.700 0.170 0.000 2.527 122 S HA 0.210 4.676 4.470 -0.007 0.000 0.227 122 S C 0.599 175.238 174.600 0.065 0.000 1.059 122 S CA -0.174 58.092 58.200 0.110 0.000 0.919 122 S CB 0.005 63.256 63.200 0.086 0.000 0.805 122 S HN 0.122 nan 8.310 nan 0.000 0.500 123 L N 3.457 124.711 121.223 0.052 0.000 2.500 123 L HA 0.304 4.640 4.340 -0.007 0.000 0.272 123 L C -0.604 176.271 176.870 0.009 0.000 1.149 123 L CA 0.231 55.085 54.840 0.022 0.000 0.897 123 L CB 0.556 42.624 42.059 0.014 0.000 1.178 123 L HN 0.435 nan 8.230 nan 0.000 0.473 124 Q N 2.579 122.375 119.800 -0.008 0.000 2.458 124 Q HA 0.558 4.893 4.340 -0.007 0.000 0.282 124 Q C -0.275 175.690 176.000 -0.058 0.000 1.106 124 Q CA -0.473 55.310 55.803 -0.032 0.000 0.814 124 Q CB 2.454 31.180 28.738 -0.020 0.000 1.425 124 Q HN 0.728 nan 8.270 nan 0.000 0.437 125 T N -3.300 111.198 114.554 -0.093 0.000 2.888 125 T HA 0.437 4.783 4.350 -0.007 0.000 0.288 125 T C 0.737 175.363 174.700 -0.124 0.000 1.063 125 T CA -0.084 61.951 62.100 -0.108 0.000 1.010 125 T CB 1.065 69.851 68.868 -0.137 0.000 1.214 125 T HN 0.495 nan 8.240 nan 0.000 0.533 126 S N -0.289 115.333 115.700 -0.131 0.000 2.558 126 S HA 0.410 4.876 4.470 -0.007 0.000 0.217 126 S C 1.084 175.560 174.600 -0.206 0.000 0.975 126 S CA -0.154 57.961 58.200 -0.142 0.000 0.912 126 S CB -0.652 62.477 63.200 -0.117 0.000 0.776 126 S HN 1.154 nan 8.310 nan 0.000 0.526 127 A N 2.177 124.847 122.820 -0.250 0.000 2.477 127 A HA 0.452 4.768 4.320 -0.007 0.000 0.246 127 A C 1.299 178.682 177.584 -0.335 0.000 1.078 127 A CA -0.574 51.250 52.037 -0.355 0.000 0.770 127 A CB 0.282 19.040 19.000 -0.404 0.000 1.011 127 A HN 0.286 nan 8.150 nan 0.000 0.494 128 R N 1.151 121.443 120.500 -0.348 0.000 2.193 128 R HA 0.012 4.347 4.340 -0.007 0.000 0.213 128 R C -0.457 175.646 176.300 -0.328 0.000 1.055 128 R CA 0.514 56.450 56.100 -0.274 0.000 0.995 128 R CB -0.102 30.068 30.300 -0.217 0.000 0.893 128 R HN 0.714 nan 8.270 nan 0.000 0.459 129 N N 1.651 120.048 118.700 -0.506 0.000 2.469 129 N HA 0.104 4.840 4.740 -0.007 0.000 0.253 129 N C -0.926 173.998 175.510 -0.976 0.000 0.970 129 N CA -0.052 52.500 53.050 -0.829 0.000 0.940 129 N CB 2.021 39.818 38.487 -1.150 0.000 1.128 129 N HN 0.033 nan 8.380 nan 0.000 0.503 130 Q N 2.804 122.046 119.800 -0.929 0.000 2.350 130 Q HA 0.299 4.635 4.340 -0.007 0.000 0.255 130 Q C -1.619 174.075 176.000 -0.510 0.000 0.951 130 Q CA -0.652 54.757 55.803 -0.657 0.000 0.751 130 Q CB 1.504 29.995 28.738 -0.411 0.000 1.296 130 Q HN 0.470 nan 8.270 nan 0.000 0.453 131 W N 2.841 123.965 121.300 -0.293 0.000 2.864 131 W HA 0.503 5.158 4.660 -0.008 0.000 0.343 131 W C -0.740 175.583 176.519 -0.326 0.000 1.109 131 W CA -1.025 56.184 57.345 -0.228 0.000 1.192 131 W CB 0.992 30.403 29.460 -0.081 0.000 1.426 131 W HN 0.466 nan 8.180 nan 0.000 0.529 132 F N 0.718 120.799 119.950 0.218 0.000 2.425 132 F HA 0.769 5.292 4.527 -0.007 0.000 0.331 132 F C 0.903 176.768 175.800 0.107 0.000 1.085 132 F CA -0.338 57.727 58.000 0.109 0.000 1.028 132 F CB 1.718 40.748 39.000 0.049 0.000 1.177 132 F HN 0.287 nan 8.300 nan 0.000 0.487 133 G N -0.058 108.926 108.800 0.307 0.000 2.663 133 G HA2 0.621 4.577 3.960 -0.007 0.000 0.299 133 G HA3 0.621 4.577 3.960 -0.007 0.000 0.299 133 G C -1.694 173.289 174.900 0.139 0.000 1.372 133 G CA -0.842 44.370 45.100 0.187 0.000 0.781 133 G HN 0.637 nan 8.290 nan 0.000 0.491 134 T N -1.134 113.478 114.554 0.097 0.000 2.893 134 T HA 0.556 4.902 4.350 -0.007 0.000 0.293 134 T C -0.148 174.590 174.700 0.064 0.000 1.027 134 T CA -0.720 61.423 62.100 0.070 0.000 0.988 134 T CB 1.790 70.687 68.868 0.048 0.000 1.043 134 T HN 0.459 nan 8.240 nan 0.000 0.461 135 I N 4.398 125.001 120.570 0.054 0.000 2.576 135 I HA 0.106 4.272 4.170 -0.007 0.000 0.288 135 I C 1.550 177.688 176.117 0.035 0.000 1.126 135 I CA 0.216 61.543 61.300 0.045 0.000 1.362 135 I CB -0.812 37.208 38.000 0.034 0.000 1.419 135 I HN 0.963 nan 8.210 nan 0.000 0.533 136 T N 3.439 118.017 114.554 0.039 0.000 2.862 136 T HA 0.740 5.086 4.350 -0.007 0.000 0.276 136 T C 0.260 174.975 174.700 0.025 0.000 0.974 136 T CA -0.723 61.396 62.100 0.031 0.000 0.966 136 T CB 2.081 70.969 68.868 0.035 0.000 1.072 136 T HN 0.595 nan 8.240 nan 0.000 0.538 146 H N -1.761 117.319 119.070 0.016 0.000 2.883 146 H HA 0.869 5.421 4.556 -0.007 0.000 0.277 146 H C -0.827 174.516 175.328 0.025 0.000 1.451 146 H CA -0.450 55.612 56.048 0.024 0.000 1.157 146 H CB 0.741 30.519 29.762 0.025 0.000 1.851 146 H HN 1.357 nan 8.280 nan 0.000 0.566 147 V N -1.580 118.362 119.914 0.047 0.000 3.074 147 V HA 0.543 4.659 4.120 -0.007 0.000 0.314 147 V C -0.696 175.497 176.094 0.165 0.000 1.117 147 V CA -0.964 61.339 62.300 0.005 0.000 1.014 147 V CB 2.295 34.133 31.823 0.026 0.000 1.057 147 V HN 0.787 nan 8.190 nan 0.000 0.438 148 D N 1.057 121.531 120.400 0.123 0.000 2.185 148 D HA 0.666 5.302 4.640 -0.007 0.000 0.247 148 D C -1.016 175.342 176.300 0.096 0.000 1.027 148 D CA -0.197 53.883 54.000 0.133 0.000 0.861 148 D CB 2.661 43.532 40.800 0.118 0.000 1.202 148 D HN 0.462 nan 8.370 nan 0.000 0.453 149 V N 2.284 122.259 119.914 0.103 0.000 2.656 149 V HA 0.301 4.417 4.120 -0.007 0.000 0.307 149 V C -0.129 176.016 176.094 0.084 0.000 1.051 149 V CA -0.847 61.512 62.300 0.099 0.000 0.893 149 V CB 2.582 34.481 31.823 0.127 0.000 0.999 149 V HN 0.384 nan 8.190 nan 0.000 0.426 150 L N 5.258 126.524 121.223 0.070 0.000 2.282 150 L HA 0.510 4.846 4.340 -0.007 0.000 0.288 150 L C -0.272 176.635 176.870 0.061 0.000 1.033 150 L CA -0.453 54.419 54.840 0.052 0.000 0.807 150 L CB 1.386 43.469 42.059 0.040 0.000 1.209 150 L HN 0.501 nan 8.230 nan 0.000 0.423 151 L N 3.150 124.397 121.223 0.039 0.000 2.475 151 L HA 0.158 4.494 4.340 -0.007 0.000 0.250 151 L C 1.477 178.373 176.870 0.044 0.000 1.224 151 L CA 0.182 55.046 54.840 0.039 0.000 0.821 151 L CB 0.578 42.608 42.059 -0.048 0.000 1.141 151 L HN 0.749 nan 8.230 nan 0.000 0.494 152 A N -0.435 122.425 122.820 0.066 0.000 2.021 152 A HA -0.091 4.225 4.320 -0.007 0.000 0.216 152 A C 1.493 179.101 177.584 0.040 0.000 1.163 152 A CA 0.667 52.748 52.037 0.074 0.000 0.676 152 A CB -0.264 18.815 19.000 0.132 0.000 0.818 152 A HN 0.808 nan 8.150 nan 0.000 0.453 153 D N -0.604 119.806 120.400 0.016 0.000 2.338 153 D HA 0.157 4.793 4.640 -0.007 0.000 0.239 153 D C 1.417 177.716 176.300 -0.003 0.000 1.095 153 D CA 1.001 55.002 54.000 0.003 0.000 0.888 153 D CB -0.066 40.727 40.800 -0.011 0.000 0.899 153 D HN 0.552 nan 8.370 nan 0.000 0.525 154 G N 0.211 109.013 108.800 0.003 0.000 2.234 154 G HA2 -0.435 3.521 3.960 -0.007 0.000 0.260 154 G HA3 -0.435 3.521 3.960 -0.007 0.000 0.260 154 G C 1.268 176.167 174.900 -0.001 0.000 0.987 154 G CA 1.093 46.195 45.100 0.004 0.000 0.625 154 G HN 0.632 nan 8.290 nan 0.000 0.532 155 K N -0.615 119.777 120.400 -0.012 0.000 2.325 155 K HA 0.569 4.885 4.320 -0.007 0.000 0.203 155 K C 1.235 177.824 176.600 -0.018 0.000 1.128 155 K CA 1.523 57.801 56.287 -0.014 0.000 0.931 155 K CB -0.687 31.803 32.500 -0.017 0.000 1.125 155 K HN 0.851 nan 8.250 nan 0.000 0.487 156 T N 2.641 117.174 114.554 -0.036 0.000 2.822 156 T HA 0.206 4.552 4.350 -0.007 0.000 0.288 156 T C 0.028 174.719 174.700 -0.015 0.000 0.991 156 T CA 0.282 62.356 62.100 -0.044 0.000 1.176 156 T CB 0.134 68.941 68.868 -0.100 0.000 0.951 156 T HN 0.349 nan 8.240 nan 0.000 0.526 157 R N 2.346 122.844 120.500 -0.002 0.000 2.604 157 R HA 0.705 5.040 4.340 -0.007 0.000 0.287 157 R C -0.417 175.906 176.300 0.038 0.000 0.970 157 R CA -0.613 55.501 56.100 0.023 0.000 0.946 157 R CB 0.931 31.244 30.300 0.021 0.000 1.127 157 R HN 0.546 nan 8.270 nan 0.000 0.473 158 L N 1.454 122.725 121.223 0.080 0.000 2.323 158 L HA 0.578 4.914 4.340 -0.007 0.000 0.265 158 L C -0.553 176.379 176.870 0.103 0.000 1.012 158 L CA -1.017 53.888 54.840 0.107 0.000 0.820 158 L CB 1.972 44.166 42.059 0.225 0.000 1.334 158 L HN 0.444 nan 8.230 nan 0.000 0.427 159 K N 1.214 121.662 120.400 0.079 0.000 2.221 159 K HA 0.680 4.996 4.320 -0.007 0.000 0.258 159 K C -1.777 174.900 176.600 0.129 0.000 0.944 159 K CA -0.466 55.873 56.287 0.086 0.000 0.823 159 K CB 2.038 34.506 32.500 -0.054 0.000 1.113 159 K HN 0.394 nan 8.250 nan 0.000 0.431 160 V N 3.138 123.156 119.914 0.172 0.000 2.443 160 V HA 0.386 4.502 4.120 -0.007 0.000 0.293 160 V C -0.233 175.958 176.094 0.163 0.000 1.021 160 V CA -1.046 61.353 62.300 0.164 0.000 0.848 160 V CB 1.253 33.168 31.823 0.154 0.000 0.998 160 V HN 0.959 nan 8.190 nan 0.000 0.424 161 A N 6.026 128.921 122.820 0.125 0.000 2.450 161 A HA 0.774 5.090 4.320 -0.007 0.000 0.255 161 A C -0.420 177.216 177.584 0.087 0.000 1.096 161 A CA 0.150 52.256 52.037 0.115 0.000 0.778 161 A CB 0.144 19.185 19.000 0.069 0.000 1.031 161 A HN 1.005 nan 8.150 nan 0.000 0.494 162 I N 1.813 122.431 120.570 0.079 0.000 2.739 162 I HA 0.235 4.401 4.170 -0.007 0.000 0.288 162 I C 0.321 176.456 176.117 0.030 0.000 1.582 162 I CA -0.369 60.959 61.300 0.047 0.000 1.035 162 I CB 1.927 39.953 38.000 0.043 0.000 1.432 162 I HN 0.905 nan 8.210 nan 0.000 0.444 163 T N 3.477 118.043 114.554 0.019 0.000 2.795 163 T HA 0.318 4.664 4.350 -0.007 0.000 0.314 163 T C 1.303 176.003 174.700 0.000 0.000 1.069 163 T CA 0.252 62.357 62.100 0.010 0.000 1.071 163 T CB 1.360 70.233 68.868 0.007 0.000 0.988 163 T HN 0.767 nan 8.240 nan 0.000 0.543 164 A N 1.596 124.412 122.820 -0.007 0.000 1.940 164 A HA -0.141 4.175 4.320 -0.007 0.000 0.219 164 A C 2.533 180.113 177.584 -0.007 0.000 1.176 164 A CA 1.586 53.615 52.037 -0.013 0.000 0.631 164 A CB -0.775 18.217 19.000 -0.014 0.000 0.814 164 A HN 0.924 nan 8.150 nan 0.000 0.446 165 Q N -0.598 119.200 119.800 -0.002 0.000 2.172 165 Q HA -0.014 4.322 4.340 -0.007 0.000 0.200 165 Q C 1.951 177.953 176.000 0.002 0.000 0.964 165 Q CA 1.707 57.510 55.803 -0.000 0.000 0.855 165 Q CB -0.955 27.783 28.738 0.000 0.000 0.918 165 Q HN 0.461 nan 8.270 nan 0.000 0.444 166 S N 1.125 116.827 115.700 0.004 0.000 2.395 166 S HA 0.047 4.513 4.470 -0.007 0.000 0.225 166 S C 1.959 176.564 174.600 0.008 0.000 1.027 166 S CA 0.778 58.983 58.200 0.007 0.000 0.965 166 S CB -0.428 62.778 63.200 0.011 0.000 0.812 166 S HN 0.694 nan 8.310 nan 0.000 0.482 167 G N 1.510 110.314 108.800 0.006 0.000 2.469 167 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.219 167 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.219 167 G C 1.521 176.423 174.900 0.003 0.000 1.150 167 G CA 1.062 46.165 45.100 0.005 0.000 0.763 167 G HN 0.567 nan 8.290 nan 0.000 0.561 168 A N 0.766 123.587 122.820 0.001 0.000 1.898 168 A HA 0.018 4.334 4.320 -0.007 0.000 0.216 168 A C 2.322 179.908 177.584 0.003 0.000 1.181 168 A CA 1.782 53.819 52.037 0.000 0.000 0.620 168 A CB -0.429 18.570 19.000 -0.001 0.000 0.819 168 A HN 0.402 nan 8.150 nan 0.000 0.442 169 R N -0.053 120.449 120.500 0.004 0.000 2.148 169 R HA 0.023 4.359 4.340 -0.007 0.000 0.227 169 R C 1.234 177.538 176.300 0.007 0.000 1.103 169 R CA 1.212 57.315 56.100 0.005 0.000 0.983 169 R CB -0.290 30.012 30.300 0.005 0.000 0.874 169 R HN 0.491 nan 8.270 nan 0.000 0.451 170 L N -0.132 121.097 121.223 0.009 0.000 2.509 170 L HA 0.221 4.557 4.340 -0.007 0.000 0.222 170 L C 0.935 177.813 176.870 0.013 0.000 1.123 170 L CA 0.668 55.516 54.840 0.013 0.000 0.856 170 L CB 0.005 42.075 42.059 0.019 0.000 0.985 170 L HN 0.591 nan 8.230 nan 0.000 0.456 171 G N 1.350 110.156 108.800 0.009 0.000 2.212 171 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.255 171 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.255 171 G C 0.159 175.065 174.900 0.010 0.000 1.062 171 G CA -0.327 44.778 45.100 0.008 0.000 0.815 171 G HN 0.262 nan 8.290 nan 0.000 0.497 172 L N 1.229 122.458 121.223 0.010 0.000 2.400 172 L HA 0.237 4.572 4.340 -0.007 0.000 0.262 172 L C 0.014 176.889 176.870 0.007 0.000 1.309 172 L CA -0.152 54.696 54.840 0.012 0.000 1.186 172 L CB -0.191 41.876 42.059 0.013 0.000 1.375 172 L HN 0.153 nan 8.230 nan 0.000 0.433 173 D N 1.569 121.974 120.400 0.009 0.000 2.268 173 D HA 0.112 4.748 4.640 -0.007 0.000 0.249 173 D C 0.167 176.473 176.300 0.010 0.000 1.008 173 D CA -0.581 53.423 54.000 0.006 0.000 0.939 173 D CB 1.415 42.218 40.800 0.004 0.000 1.170 173 D HN 0.272 nan 8.370 nan 0.000 0.468 174 E N -0.018 120.186 120.200 0.007 0.000 2.765 174 E HA 0.002 4.348 4.350 -0.007 0.000 0.256 174 E C 0.905 177.512 176.600 0.012 0.000 0.935 174 E CA 0.923 57.329 56.400 0.010 0.000 0.954 174 E CB 0.159 29.863 29.700 0.007 0.000 0.908 174 E HN 0.754 nan 8.360 nan 0.000 0.500 175 G N 4.194 113.004 108.800 0.017 0.000 2.253 175 G HA2 -0.363 3.592 3.960 -0.007 0.000 0.251 175 G HA3 -0.363 3.592 3.960 -0.007 0.000 0.251 175 G C 0.442 175.353 174.900 0.018 0.000 0.998 175 G CA 0.487 45.597 45.100 0.016 0.000 0.621 175 G HN 0.562 nan 8.290 nan 0.000 0.524 176 K N 1.748 122.160 120.400 0.020 0.000 2.472 176 K HA 0.256 4.572 4.320 -0.007 0.000 0.280 176 K C 0.782 177.404 176.600 0.036 0.000 1.028 176 K CA 0.231 56.531 56.287 0.022 0.000 1.045 176 K CB 0.206 32.719 32.500 0.022 0.000 0.902 176 K HN 0.495 nan 8.250 nan 0.000 0.478 177 E N 3.375 123.593 120.200 0.031 0.000 2.414 177 E HA 0.054 4.400 4.350 -0.007 0.000 0.263 177 E C -0.728 175.927 176.600 0.091 0.000 1.000 177 E CA -0.513 55.918 56.400 0.052 0.000 0.914 177 E CB 0.569 30.271 29.700 0.003 0.000 0.948 177 E HN 0.368 nan 8.360 nan 0.000 0.444 178 V N 2.296 122.298 119.914 0.146 0.000 3.040 178 V HA 0.600 4.716 4.120 -0.007 0.000 0.312 178 V C -1.041 175.175 176.094 0.203 0.000 1.115 178 V CA -1.274 61.111 62.300 0.143 0.000 0.998 178 V CB 1.597 33.483 31.823 0.105 0.000 1.042 178 V HN 0.646 nan 8.190 nan 0.000 0.433 179 L N 3.955 125.240 121.223 0.104 0.000 2.295 179 L HA 0.775 5.111 4.340 -0.007 0.000 0.285 179 L C -0.504 176.331 176.870 -0.057 0.000 1.035 179 L CA -0.381 54.423 54.840 -0.060 0.000 0.806 179 L CB 1.238 43.228 42.059 -0.115 0.000 1.214 179 L HN 0.906 nan 8.230 nan 0.000 0.426 180 I N 5.489 126.007 120.570 -0.087 0.000 2.378 180 I HA 0.566 4.732 4.170 -0.007 0.000 0.291 180 I C -1.677 174.311 176.117 -0.215 0.000 0.992 180 I CA -0.290 60.985 61.300 -0.041 0.000 1.154 180 I CB 1.153 39.231 38.000 0.130 0.000 1.315 180 I HN 0.532 nan 8.210 nan 0.000 0.448 181 L N 7.783 128.884 121.223 -0.203 0.000 2.341 181 L HA 0.685 5.021 4.340 -0.007 0.000 0.278 181 L C -1.157 175.552 176.870 -0.268 0.000 1.005 181 L CA -0.885 53.783 54.840 -0.287 0.000 0.818 181 L CB 1.808 43.757 42.059 -0.182 0.000 1.259 181 L HN 0.620 nan 8.230 nan 0.000 0.418 182 L N 3.677 124.617 121.223 -0.473 0.000 2.611 182 L HA 0.358 4.694 4.340 -0.007 0.000 0.263 182 L C -0.603 175.879 176.870 -0.647 0.000 0.969 182 L CA -0.256 54.318 54.840 -0.444 0.000 0.894 182 L CB 1.387 43.108 42.059 -0.564 0.000 1.229 182 L HN 0.432 nan 8.230 nan 0.000 0.416 183 K N 2.827 122.593 120.400 -1.057 0.000 2.485 183 K HA 0.248 4.564 4.320 -0.007 0.000 0.277 183 K C 1.265 177.442 176.600 -0.704 0.000 0.990 183 K CA 0.555 56.148 56.287 -1.157 0.000 0.994 183 K CB 1.166 32.491 32.500 -1.959 0.000 0.906 183 K HN 0.805 nan 8.250 nan 0.000 0.488 184 A N 5.579 128.111 122.820 -0.480 0.000 1.927 184 A HA -0.141 4.175 4.320 -0.007 0.000 0.220 184 A C -0.747 176.718 177.584 -0.198 0.000 1.185 184 A CA 1.425 53.295 52.037 -0.278 0.000 0.639 184 A CB -1.110 17.764 19.000 -0.210 0.000 0.820 184 A HN 0.596 nan 8.150 nan 0.000 0.451 185 P HA 0.003 nan 4.420 nan 0.000 0.249 185 P C 0.154 177.551 177.300 0.162 0.000 1.229 185 P CA 0.230 63.308 63.100 -0.036 0.000 0.788 185 P CB -0.091 31.603 31.700 -0.010 0.000 1.072 186 W N -0.586 120.654 121.300 -0.099 0.000 3.278 186 W HA 0.210 4.866 4.660 -0.006 0.000 0.308 186 W C 0.001 176.465 176.519 -0.093 0.000 1.253 186 W CA -0.381 56.911 57.345 -0.088 0.000 1.759 186 W CB -0.498 28.901 29.460 -0.101 0.000 1.093 186 W HN -0.300 nan 8.180 nan 0.000 0.648 187 V N 0.861 120.811 119.914 0.060 0.000 2.394 187 V HA 0.730 4.846 4.120 -0.007 0.000 0.282 187 V C 0.761 176.782 176.094 -0.121 0.000 1.031 187 V CA -0.894 61.403 62.300 -0.005 0.000 0.881 187 V CB 0.830 32.645 31.823 -0.013 0.000 0.982 187 V HN -0.009 nan 8.190 nan 0.000 0.451 188 G N 4.642 113.207 108.800 -0.391 0.000 2.400 188 G HA2 0.646 4.602 3.960 -0.007 0.000 0.301 188 G HA3 0.646 4.602 3.960 -0.007 0.000 0.301 188 G C -0.750 173.935 174.900 -0.358 0.000 1.154 188 G CA -0.457 44.209 45.100 -0.722 0.000 0.852 188 G HN 0.473 nan 8.290 nan 0.000 0.511 189 I N 1.070 121.630 120.570 -0.016 0.000 2.418 189 I HA 0.417 4.583 4.170 -0.007 0.000 0.287 189 I C -0.092 176.193 176.117 0.279 0.000 1.008 189 I CA -0.297 61.093 61.300 0.151 0.000 1.104 189 I CB 1.526 39.578 38.000 0.087 0.000 1.264 189 I HN 0.465 nan 8.210 nan 0.000 0.438 190 T N 5.040 119.772 114.554 0.296 0.000 2.909 190 T HA 0.334 4.680 4.350 -0.007 0.000 0.299 190 T C 0.351 175.108 174.700 0.095 0.000 1.073 190 T CA -0.420 61.791 62.100 0.186 0.000 0.999 190 T CB 1.667 70.600 68.868 0.109 0.000 1.098 190 T HN 0.724 nan 8.240 nan 0.000 0.477 191 Q N 1.821 121.655 119.800 0.056 0.000 2.282 191 Q HA 0.246 4.582 4.340 -0.007 0.000 0.206 191 Q C -0.343 175.664 176.000 0.011 0.000 0.878 191 Q CA -0.323 55.499 55.803 0.033 0.000 0.944 191 Q CB 0.425 29.180 28.738 0.027 0.000 1.100 191 Q HN 0.404 nan 8.270 nan 0.000 0.509 192 D N 1.383 121.781 120.400 -0.003 0.000 2.392 192 D HA 0.069 4.705 4.640 -0.007 0.000 0.228 192 D C 0.462 176.731 176.300 -0.051 0.000 1.074 192 D CA -0.232 53.753 54.000 -0.026 0.000 0.838 192 D CB 1.411 42.193 40.800 -0.031 0.000 1.067 192 D HN 0.007 nan 8.370 nan 0.000 0.511 193 E N 2.593 122.769 120.200 -0.040 0.000 2.209 193 E HA -0.169 4.177 4.350 -0.007 0.000 0.196 193 E C 1.464 178.022 176.600 -0.069 0.000 0.993 193 E CA 0.620 56.990 56.400 -0.050 0.000 0.819 193 E CB 0.211 29.891 29.700 -0.033 0.000 0.745 193 E HN 0.633 nan 8.360 nan 0.000 0.477 194 A N 0.333 123.114 122.820 -0.065 0.000 1.969 194 A HA -0.096 4.220 4.320 -0.007 0.000 0.218 194 A C 2.502 180.021 177.584 -0.108 0.000 1.169 194 A CA 1.030 53.025 52.037 -0.071 0.000 0.635 194 A CB -0.310 18.658 19.000 -0.053 0.000 0.810 194 A HN 0.137 nan 8.150 nan 0.000 0.445 195 V N -0.289 119.542 119.914 -0.139 0.000 2.323 195 V HA -0.173 3.943 4.120 -0.007 0.000 0.244 195 V C 3.044 178.922 176.094 -0.361 0.000 1.041 195 V CA 1.747 63.905 62.300 -0.236 0.000 1.025 195 V CB -1.130 30.543 31.823 -0.251 0.000 0.656 195 V HN 0.581 nan 8.190 nan 0.000 0.451 196 A N -0.900 121.729 122.820 -0.318 0.000 1.902 196 A HA -0.310 4.006 4.320 -0.007 0.000 0.217 196 A C 2.163 179.631 177.584 -0.193 0.000 1.181 196 A CA 2.049 53.907 52.037 -0.299 0.000 0.623 196 A CB -0.559 18.359 19.000 -0.136 0.000 0.818 196 A HN 0.575 nan 8.150 nan 0.000 0.443 197 Q N -0.444 119.272 119.800 -0.139 0.000 2.291 197 Q HA -0.093 4.243 4.340 -0.007 0.000 0.206 197 Q C 0.894 176.835 176.000 -0.098 0.000 0.976 197 Q CA 1.159 56.903 55.803 -0.098 0.000 0.875 197 Q CB -0.010 28.683 28.738 -0.074 0.000 0.927 197 Q HN 0.629 nan 8.270 nan 0.000 0.450 198 N N -0.531 118.096 118.700 -0.121 0.000 2.336 198 N HA 0.110 4.846 4.740 -0.007 0.000 0.189 198 N C -0.473 174.983 175.510 -0.091 0.000 1.113 198 N CA 0.266 53.258 53.050 -0.096 0.000 0.858 198 N CB 0.504 38.938 38.487 -0.089 0.000 0.970 198 N HN 0.106 nan 8.380 nan 0.000 0.471 199 A N 0.460 123.213 122.820 -0.113 0.000 2.304 199 A HA 0.208 4.524 4.320 -0.007 0.000 0.271 199 A C 0.839 178.382 177.584 -0.069 0.000 1.091 199 A CA -0.364 51.643 52.037 -0.051 0.000 0.812 199 A CB 0.713 19.714 19.000 0.001 0.000 1.056 199 A HN -0.033 nan 8.150 nan 0.000 0.489 200 D N 0.304 120.664 120.400 -0.067 0.000 2.097 200 D HA -0.053 4.582 4.640 -0.007 0.000 0.195 200 D C 0.026 176.220 176.300 -0.178 0.000 0.989 200 D CA 1.461 55.396 54.000 -0.109 0.000 0.827 200 D CB 0.048 40.795 40.800 -0.087 0.000 0.966 200 D HN 0.527 nan 8.370 nan 0.000 0.456 201 N N 0.638 119.152 118.700 -0.310 0.000 2.258 201 N HA 0.278 5.014 4.740 -0.007 0.000 0.299 201 N C -0.938 174.332 175.510 -0.401 0.000 1.047 201 N CA -0.278 52.479 53.050 -0.488 0.000 0.814 201 N CB 2.387 40.200 38.487 -1.124 0.000 1.413 201 N HN -0.007 nan 8.380 nan 0.000 0.478 202 Q N 1.814 121.479 119.800 -0.225 0.000 2.292 202 Q HA 0.496 4.832 4.340 -0.007 0.000 0.270 202 Q C -0.979 175.006 176.000 -0.026 0.000 1.024 202 Q CA -0.441 55.316 55.803 -0.076 0.000 0.768 202 Q CB 2.531 31.238 28.738 -0.051 0.000 1.250 202 Q HN 0.384 nan 8.270 nan 0.000 0.447 203 L N 4.523 125.778 121.223 0.054 0.000 2.401 203 L HA 0.446 4.782 4.340 -0.007 0.000 0.263 203 L C -2.307 174.600 176.870 0.061 0.000 1.004 203 L CA -1.972 52.903 54.840 0.058 0.000 0.881 203 L CB 1.357 43.486 42.059 0.115 0.000 1.219 203 L HN 0.304 nan 8.230 nan 0.000 0.441 204 P HA 0.330 nan 4.420 nan 0.000 0.272 204 P C -0.114 177.203 177.300 0.028 0.000 1.223 204 P CA 0.137 63.256 63.100 0.032 0.000 0.784 204 P CB 1.749 33.457 31.700 0.013 0.000 0.923 205 G N 0.689 109.509 108.800 0.034 0.000 2.495 205 G HA2 0.506 4.461 3.960 -0.007 0.000 0.294 205 G HA3 0.506 4.461 3.960 -0.007 0.000 0.294 205 G C -1.818 173.102 174.900 0.033 0.000 1.397 205 G CA -0.728 44.389 45.100 0.029 0.000 0.790 205 G HN 0.383 nan 8.290 nan 0.000 0.486 206 I N 0.842 121.430 120.570 0.031 0.000 2.377 206 I HA 0.355 4.521 4.170 -0.007 0.000 0.293 206 I C 0.269 176.410 176.117 0.038 0.000 0.987 206 I CA -0.717 60.601 61.300 0.031 0.000 1.185 206 I CB 1.782 39.797 38.000 0.025 0.000 1.341 206 I HN 0.268 nan 8.210 nan 0.000 0.455 207 I N 5.278 125.870 120.570 0.037 0.000 2.668 207 I HA -0.041 4.125 4.170 -0.007 0.000 0.285 207 I C 1.225 177.368 176.117 0.044 0.000 1.168 207 I CA 0.513 61.837 61.300 0.039 0.000 1.424 207 I CB 0.642 38.657 38.000 0.026 0.000 1.377 207 I HN 0.754 nan 8.210 nan 0.000 0.560 208 S N 4.014 119.753 115.700 0.065 0.000 2.526 208 S HA 0.129 4.595 4.470 -0.007 0.000 0.220 208 S C 0.114 174.800 174.600 0.144 0.000 1.017 208 S CA -0.184 58.066 58.200 0.082 0.000 0.930 208 S CB 0.089 63.333 63.200 0.073 0.000 0.856 208 S HN 0.809 nan 8.310 nan 0.000 0.497 209 H N -0.585 118.495 119.070 0.016 0.000 3.140 209 H HA 0.600 5.152 4.556 -0.006 0.000 0.336 209 H C -1.991 173.344 175.328 0.012 0.000 1.142 209 H CA -0.573 55.482 56.048 0.012 0.000 1.308 209 H CB 0.963 30.731 29.762 0.009 0.000 1.970 209 H HN 0.234 nan 8.280 nan 0.000 0.521 210 I N 3.478 123.670 120.570 -0.630 0.000 2.582 210 I HA 0.289 4.455 4.170 -0.007 0.000 0.292 210 I C -0.893 174.917 176.117 -0.511 0.000 1.066 210 I CA -0.768 60.311 61.300 -0.368 0.000 1.053 210 I CB 2.195 40.086 38.000 -0.182 0.000 1.241 210 I HN 0.566 nan 8.210 nan 0.000 0.421 211 E N 5.654 125.717 120.200 -0.229 0.000 2.279 211 E HA 0.369 4.715 4.350 -0.007 0.000 0.252 211 E C -1.148 175.428 176.600 -0.040 0.000 0.894 211 E CA -0.523 55.824 56.400 -0.088 0.000 0.785 211 E CB 1.075 30.830 29.700 0.092 0.000 1.237 211 E HN 0.361 nan 8.360 nan 0.000 0.418 212 R N 2.664 123.142 120.500 -0.037 0.000 2.229 212 R HA 0.645 4.981 4.340 -0.007 0.000 0.328 212 R C 0.227 176.523 176.300 -0.007 0.000 1.009 212 R CA -0.265 55.822 56.100 -0.022 0.000 0.864 212 R CB 1.621 31.906 30.300 -0.025 0.000 1.085 212 R HN 0.589 nan 8.270 nan 0.000 0.453 213 G N 0.414 109.212 108.800 -0.003 0.000 2.753 213 G HA2 0.423 4.379 3.960 -0.007 0.000 0.285 213 G HA3 0.423 4.379 3.960 -0.007 0.000 0.285 213 G C 0.374 175.274 174.900 0.000 0.000 1.344 213 G CA -0.212 44.888 45.100 0.001 0.000 1.050 213 G HN 0.592 nan 8.290 nan 0.000 0.532 214 A N -2.070 120.751 122.820 0.001 0.000 2.067 214 A HA 0.407 4.722 4.320 -0.007 0.000 0.217 214 A C 1.973 179.559 177.584 0.003 0.000 1.156 214 A CA 2.267 54.305 52.037 0.002 0.000 0.683 214 A CB -0.410 18.592 19.000 0.002 0.000 0.808 214 A HN 0.984 nan 8.150 nan 0.000 0.455 215 E N -1.675 118.526 120.200 0.003 0.000 2.441 215 E HA 0.272 4.618 4.350 -0.007 0.000 0.212 215 E C 0.695 177.298 176.600 0.005 0.000 0.840 215 E CA 0.023 56.426 56.400 0.004 0.000 1.143 215 E CB 0.054 29.757 29.700 0.005 0.000 1.153 215 E HN 0.495 nan 8.360 nan 0.000 0.539 216 Q N -0.995 118.806 119.800 0.002 0.000 2.399 216 Q HA 0.628 4.964 4.340 -0.007 0.000 0.276 216 Q C -0.961 175.039 176.000 -0.001 0.000 1.098 216 Q CA -0.849 54.955 55.803 0.001 0.000 0.827 216 Q CB 1.669 30.405 28.738 -0.003 0.000 1.386 216 Q HN 0.402 nan 8.270 nan 0.000 0.443 217 C N 1.662 120.961 119.300 -0.002 0.000 2.397 217 C HA 0.478 4.934 4.460 -0.007 0.000 0.325 217 C C -0.868 174.119 174.990 -0.005 0.000 1.201 217 C CA -0.452 58.562 59.018 -0.007 0.000 1.377 217 C CB 0.612 28.348 27.740 -0.008 0.000 2.038 217 C HN 0.655 nan 8.230 nan 0.000 0.457 218 E N 4.332 124.533 120.200 0.001 0.000 2.229 218 E HA 0.375 4.721 4.350 -0.007 0.000 0.283 218 E C -0.451 176.160 176.600 0.017 0.000 1.030 218 E CA -0.147 56.261 56.400 0.014 0.000 0.836 218 E CB 1.567 31.290 29.700 0.038 0.000 1.068 218 E HN 0.565 nan 8.360 nan 0.000 0.401 219 V N 4.570 124.496 119.914 0.020 0.000 2.435 219 V HA 0.360 4.476 4.120 -0.007 0.000 0.290 219 V C 0.225 176.354 176.094 0.058 0.000 1.030 219 V CA -0.726 61.591 62.300 0.029 0.000 0.881 219 V CB 1.119 32.956 31.823 0.024 0.000 0.983 219 V HN 0.464 nan 8.190 nan 0.000 0.445 220 L N 5.334 126.610 121.223 0.089 0.000 2.329 220 L HA 0.695 5.031 4.340 -0.007 0.000 0.279 220 L C -0.367 176.553 176.870 0.085 0.000 1.014 220 L CA -0.372 54.524 54.840 0.093 0.000 0.814 220 L CB 1.796 43.926 42.059 0.118 0.000 1.257 220 L HN 0.624 nan 8.230 nan 0.000 0.424 221 M N 2.558 122.206 119.600 0.081 0.000 2.393 221 M HA 0.645 5.121 4.480 -0.007 0.000 0.316 221 M C -0.793 175.545 176.300 0.064 0.000 1.087 221 M CA -0.484 54.859 55.300 0.071 0.000 0.937 221 M CB 2.111 34.757 32.600 0.077 0.000 1.668 221 M HN 0.683 nan 8.290 nan 0.000 0.438 222 A N 6.121 128.970 122.820 0.049 0.000 2.376 222 A HA 0.504 4.820 4.320 -0.007 0.000 0.298 222 A C -0.545 177.051 177.584 0.020 0.000 1.271 222 A CA -0.513 51.545 52.037 0.035 0.000 0.926 222 A CB -0.407 18.610 19.000 0.029 0.000 1.141 222 A HN 0.920 nan 8.150 nan 0.000 0.539 223 L N 3.956 125.181 121.223 0.003 0.000 2.439 223 L HA 0.165 4.501 4.340 -0.007 0.000 0.269 223 L C -1.180 175.676 176.870 -0.023 0.000 1.179 223 L CA -1.547 53.277 54.840 -0.026 0.000 0.828 223 L CB 0.439 42.445 42.059 -0.088 0.000 1.106 223 L HN 0.482 nan 8.230 nan 0.000 0.467 224 P HA -0.191 nan 4.420 nan 0.000 0.218 224 P C 0.219 177.508 177.300 -0.019 0.000 1.150 224 P CA 1.362 64.453 63.100 -0.016 0.000 0.841 224 P CB 0.129 31.818 31.700 -0.018 0.000 0.784 225 D N -2.384 117.996 120.400 -0.034 0.000 2.491 225 D HA 0.277 4.913 4.640 -0.007 0.000 0.228 225 D C 1.541 177.825 176.300 -0.026 0.000 1.183 225 D CA 0.619 54.600 54.000 -0.031 0.000 0.827 225 D CB 0.039 40.813 40.800 -0.043 0.000 0.989 225 D HN 0.151 nan 8.370 nan 0.000 0.494 226 G N 0.512 109.302 108.800 -0.016 0.000 2.611 226 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.208 226 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.208 226 G C 0.473 175.379 174.900 0.010 0.000 1.201 226 G CA -0.496 44.604 45.100 0.000 0.000 0.739 226 G HN 0.396 nan 8.290 nan 0.000 0.528 227 Q N 0.686 120.485 119.800 -0.003 0.000 2.471 227 Q HA 0.555 4.891 4.340 -0.007 0.000 0.223 227 Q C 0.232 176.266 176.000 0.056 0.000 1.045 227 Q CA 0.731 56.559 55.803 0.040 0.000 0.956 227 Q CB 0.843 29.609 28.738 0.047 0.000 1.249 227 Q HN 0.317 nan 8.270 nan 0.000 0.549 228 T N 0.422 115.043 114.554 0.111 0.000 2.779 228 T HA 0.493 4.839 4.350 -0.007 0.000 0.280 228 T C -1.104 173.705 174.700 0.181 0.000 0.987 228 T CA -0.806 61.359 62.100 0.109 0.000 0.966 228 T CB 0.335 69.249 68.868 0.076 0.000 0.933 228 T HN 0.482 nan 8.240 nan 0.000 0.442 229 L N 5.430 126.761 121.223 0.181 0.000 2.350 229 L HA 0.704 5.039 4.340 -0.007 0.000 0.275 229 L C -0.822 176.129 176.870 0.135 0.000 1.099 229 L CA -0.594 54.400 54.840 0.256 0.000 0.808 229 L CB 0.521 42.747 42.059 0.280 0.000 1.149 229 L HN 0.760 nan 8.230 nan 0.000 0.442 230 C N 4.806 124.153 119.300 0.078 0.000 2.322 230 C HA 0.881 5.337 4.460 -0.007 0.000 0.324 230 C C 0.381 175.358 174.990 -0.022 0.000 1.284 230 C CA -0.676 58.348 59.018 0.010 0.000 1.606 230 C CB 0.238 27.950 27.740 -0.046 0.000 2.251 230 C HN 0.929 nan 8.230 nan 0.000 0.502 231 A N 2.508 125.323 122.820 -0.009 0.000 2.413 231 A HA 0.904 5.220 4.320 -0.007 0.000 0.307 231 A C -0.470 177.097 177.584 -0.028 0.000 1.087 231 A CA -0.289 51.733 52.037 -0.026 0.000 0.750 231 A CB 1.171 20.172 19.000 0.002 0.000 1.296 231 A HN 0.731 nan 8.150 nan 0.000 0.423 232 T N 1.480 116.010 114.554 -0.040 0.000 2.892 232 T HA 0.540 4.886 4.350 -0.007 0.000 0.311 232 T C -0.826 173.865 174.700 -0.014 0.000 1.033 232 T CA -0.185 61.897 62.100 -0.030 0.000 0.991 232 T CB 0.808 69.647 68.868 -0.049 0.000 0.981 232 T HN 0.517 nan 8.240 nan 0.000 0.457 233 V N 5.328 125.240 119.914 -0.004 0.000 2.815 233 V HA 0.511 4.627 4.120 -0.007 0.000 0.314 233 V C -2.311 173.789 176.094 0.010 0.000 1.064 233 V CA -2.697 59.607 62.300 0.006 0.000 0.952 233 V CB 2.117 33.946 31.823 0.010 0.000 1.020 233 V HN 0.580 nan 8.190 nan 0.000 0.439 234 P HA 0.004 nan 4.420 nan 0.000 0.262 234 P C 0.991 178.299 177.300 0.014 0.000 1.182 234 P CA 0.233 63.342 63.100 0.016 0.000 0.761 234 P CB 0.345 32.059 31.700 0.023 0.000 0.795 235 V N 2.247 122.167 119.914 0.010 0.000 2.392 235 V HA -0.308 3.808 4.120 -0.007 0.000 0.249 235 V C 1.497 177.597 176.094 0.010 0.000 1.059 235 V CA 2.114 64.418 62.300 0.007 0.000 1.051 235 V CB -1.642 30.183 31.823 0.004 0.000 0.658 235 V HN 0.496 nan 8.190 nan 0.000 0.455 236 N N 0.277 118.985 118.700 0.013 0.000 2.520 236 N HA -0.099 4.637 4.740 -0.007 0.000 0.185 236 N C 1.552 177.074 175.510 0.019 0.000 1.068 236 N CA 0.926 53.984 53.050 0.014 0.000 0.911 236 N CB -0.154 38.342 38.487 0.014 0.000 0.961 236 N HN 0.654 nan 8.380 nan 0.000 0.446 237 E N -0.241 119.974 120.200 0.024 0.000 2.479 237 E HA 0.139 4.485 4.350 -0.007 0.000 0.193 237 E C 0.722 177.341 176.600 0.032 0.000 1.049 237 E CA -0.076 56.344 56.400 0.034 0.000 0.870 237 E CB 0.444 30.172 29.700 0.046 0.000 0.944 237 E HN 0.350 nan 8.360 nan 0.000 0.492 238 A N 0.754 123.586 122.820 0.021 0.000 2.508 238 A HA 0.040 4.356 4.320 -0.007 0.000 0.257 238 A C 1.987 179.576 177.584 0.008 0.000 1.226 238 A CA 0.162 52.208 52.037 0.015 0.000 0.947 238 A CB -0.249 18.755 19.000 0.007 0.000 1.079 238 A HN 0.238 nan 8.150 nan 0.000 0.531 239 T N -1.106 113.454 114.554 0.010 0.000 2.720 239 T HA -0.195 4.151 4.350 -0.007 0.000 0.268 239 T C 1.959 176.661 174.700 0.004 0.000 1.037 239 T CA 2.266 64.369 62.100 0.005 0.000 1.144 239 T CB -0.689 68.183 68.868 0.007 0.000 0.864 239 T HN 0.759 nan 8.240 nan 0.000 0.444 240 S N 0.822 116.528 115.700 0.008 0.000 2.558 240 S HA 0.299 4.764 4.470 -0.007 0.000 0.217 240 S C 0.730 175.334 174.600 0.007 0.000 0.975 240 S CA -0.623 57.581 58.200 0.008 0.000 0.912 240 S CB -0.800 62.406 63.200 0.010 0.000 0.776 240 S HN 0.543 nan 8.310 nan 0.000 0.526 241 L N 1.872 123.099 121.223 0.007 0.000 2.426 241 L HA 0.361 4.697 4.340 -0.007 0.000 0.271 241 L C 0.366 177.234 176.870 -0.004 0.000 1.169 241 L CA 0.070 54.913 54.840 0.006 0.000 0.836 241 L CB 0.412 42.476 42.059 0.008 0.000 1.112 241 L HN 0.340 nan 8.230 nan 0.000 0.465 242 Q N 2.020 121.819 119.800 -0.002 0.000 2.372 242 Q HA 0.251 4.586 4.340 -0.007 0.000 0.273 242 Q C -1.039 174.958 176.000 -0.006 0.000 1.078 242 Q CA -0.825 54.974 55.803 -0.008 0.000 0.806 242 Q CB 2.994 31.731 28.738 -0.002 0.000 1.332 242 Q HN 0.491 nan 8.270 nan 0.000 0.435 243 Q N 0.027 119.819 119.800 -0.015 0.000 2.286 243 Q HA 0.212 4.548 4.340 -0.007 0.000 0.290 243 Q C 0.615 176.620 176.000 0.009 0.000 1.049 243 Q CA 1.685 57.486 55.803 -0.004 0.000 0.923 243 Q CB 0.074 28.808 28.738 -0.007 0.000 1.183 243 Q HN 0.908 nan 8.270 nan 0.000 0.383 244 G N 2.517 111.327 108.800 0.016 0.000 2.278 244 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.210 244 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.210 244 G C -0.020 174.889 174.900 0.016 0.000 1.000 244 G CA 0.118 45.228 45.100 0.017 0.000 0.635 244 G HN 0.662 nan 8.290 nan 0.000 0.495 245 Q N 0.916 120.725 119.800 0.015 0.000 2.299 245 Q HA 0.393 4.729 4.340 -0.007 0.000 0.246 245 Q C 0.102 176.115 176.000 0.021 0.000 0.935 245 Q CA -0.535 55.278 55.803 0.016 0.000 0.887 245 Q CB 0.376 29.124 28.738 0.016 0.000 1.223 245 Q HN 0.418 nan 8.270 nan 0.000 0.439 246 N N 2.776 121.488 118.700 0.020 0.000 2.422 246 N HA 0.261 4.996 4.740 -0.007 0.000 0.264 246 N C -0.728 174.800 175.510 0.029 0.000 1.063 246 N CA -0.237 52.827 53.050 0.023 0.000 0.959 246 N CB 0.833 39.330 38.487 0.017 0.000 1.087 246 N HN 0.432 nan 8.380 nan 0.000 0.483 247 V N 0.644 120.582 119.914 0.040 0.000 3.145 247 V HA 0.680 4.796 4.120 -0.007 0.000 0.311 247 V C -0.161 175.973 176.094 0.067 0.000 1.238 247 V CA -0.772 61.560 62.300 0.053 0.000 1.066 247 V CB 1.257 33.120 31.823 0.066 0.000 1.144 247 V HN 0.607 nan 8.190 nan 0.000 0.465 248 T N 0.461 115.071 114.554 0.094 0.000 2.847 248 T HA 0.767 5.113 4.350 -0.007 0.000 0.291 248 T C -0.292 174.538 174.700 0.217 0.000 0.998 248 T CA 0.233 62.406 62.100 0.121 0.000 0.967 248 T CB 0.521 69.438 68.868 0.081 0.000 0.954 248 T HN 1.750 nan 8.240 nan 0.000 0.441 249 A N 4.702 127.647 122.820 0.208 0.000 2.363 249 A HA 0.708 5.024 4.320 -0.007 0.000 0.270 249 A C -0.739 177.047 177.584 0.336 0.000 1.121 249 A CA -0.530 51.663 52.037 0.260 0.000 0.800 249 A CB -0.082 19.072 19.000 0.256 0.000 1.052 249 A HN 1.107 nan 8.150 nan 0.000 0.493 250 Y N -0.239 120.191 120.300 0.217 0.000 2.534 250 Y HA 0.786 5.332 4.550 -0.007 0.000 0.345 250 Y C -1.129 174.925 175.900 0.257 0.000 1.031 250 Y CA -2.344 55.808 58.100 0.086 0.000 1.022 250 Y CB 1.092 39.557 38.460 0.008 0.000 1.292 250 Y HN 0.859 nan 8.280 nan 0.000 0.459 251 F N -0.348 119.697 119.950 0.159 0.000 2.688 251 F HA 0.574 5.097 4.527 -0.007 0.000 0.308 251 F C -1.429 174.439 175.800 0.113 0.000 1.117 251 F CA -1.594 56.456 58.000 0.083 0.000 0.976 251 F CB 0.898 39.949 39.000 0.085 0.000 1.291 251 F HN 0.478 nan 8.300 nan 0.000 0.439 252 N N 0.661 119.496 118.700 0.225 0.000 2.453 252 N HA 0.473 5.209 4.740 -0.007 0.000 0.253 252 N C 0.931 176.534 175.510 0.156 0.000 1.252 252 N CA 0.557 53.678 53.050 0.119 0.000 0.917 252 N CB 1.495 40.028 38.487 0.077 0.000 1.117 252 N HN 0.892 nan 8.380 nan 0.000 0.442 253 A N 1.022 123.884 122.820 0.070 0.000 1.972 253 A HA -0.168 4.148 4.320 -0.007 0.000 0.219 253 A C 1.203 178.851 177.584 0.106 0.000 1.169 253 A CA 1.719 53.810 52.037 0.090 0.000 0.635 253 A CB -0.428 18.589 19.000 0.028 0.000 0.810 253 A HN 0.816 nan 8.150 nan 0.000 0.446 254 D N -0.871 119.564 120.400 0.058 0.000 2.336 254 D HA 0.085 4.720 4.640 -0.007 0.000 0.229 254 D C 1.182 177.464 176.300 -0.030 0.000 1.061 254 D CA 0.868 54.878 54.000 0.017 0.000 0.875 254 D CB -0.322 40.471 40.800 -0.012 0.000 0.904 254 D HN 0.237 nan 8.370 nan 0.000 0.525 255 S N -0.555 115.158 115.700 0.022 0.000 2.478 255 S HA 0.081 4.547 4.470 -0.007 0.000 0.222 255 S C 0.905 175.545 174.600 0.066 0.000 1.008 255 S CA -0.256 57.906 58.200 -0.062 0.000 0.928 255 S CB 0.406 63.659 63.200 0.089 0.000 0.781 255 S HN 0.163 nan 8.310 nan 0.000 0.518 256 V N 2.938 122.943 119.914 0.151 0.000 2.583 256 V HA 0.262 4.378 4.120 -0.007 0.000 0.287 256 V C -0.035 176.129 176.094 0.117 0.000 1.051 256 V CA -0.175 62.220 62.300 0.158 0.000 1.010 256 V CB 0.951 32.896 31.823 0.203 0.000 0.988 256 V HN 0.306 nan 8.190 nan 0.000 0.478 257 I N 5.605 126.244 120.570 0.114 0.000 2.353 257 I HA 0.460 4.626 4.170 -0.007 0.000 0.293 257 I C -0.202 175.941 176.117 0.043 0.000 0.992 257 I CA -0.238 61.106 61.300 0.074 0.000 1.268 257 I CB 1.522 39.571 38.000 0.082 0.000 1.387 257 I HN 0.499 nan 8.210 nan 0.000 0.478 258 I N 5.734 126.330 120.570 0.043 0.000 2.474 258 I HA 0.699 4.864 4.170 -0.007 0.000 0.294 258 I C -0.580 175.553 176.117 0.026 0.000 1.005 258 I CA -0.284 61.040 61.300 0.040 0.000 1.113 258 I CB 1.516 39.553 38.000 0.061 0.000 1.289 258 I HN 0.683 nan 8.210 nan 0.000 0.436 259 A N 4.431 127.262 122.820 0.019 0.000 2.413 259 A HA 0.877 5.193 4.320 -0.007 0.000 0.307 259 A C -0.636 176.970 177.584 0.037 0.000 1.087 259 A CA -0.452 51.596 52.037 0.018 0.000 0.750 259 A CB 1.765 20.766 19.000 0.001 0.000 1.296 259 A HN 0.683 nan 8.150 nan 0.000 0.423 260 T N -0.752 113.822 114.554 0.032 0.000 2.906 260 T HA 0.709 5.055 4.350 -0.007 0.000 0.295 260 T C -0.831 173.885 174.700 0.027 0.000 1.061 260 T CA -0.558 61.565 62.100 0.038 0.000 1.000 260 T CB 0.987 69.873 68.868 0.031 0.000 1.103 260 T HN 0.470 nan 8.240 nan 0.000 0.486 261 L N 2.209 123.447 121.223 0.026 0.000 2.313 261 L HA 0.656 4.992 4.340 -0.007 0.000 0.283 261 L C 0.752 177.625 176.870 0.005 0.000 1.013 261 L CA -0.885 53.962 54.840 0.013 0.000 0.816 261 L CB 1.390 43.455 42.059 0.010 0.000 1.236 261 L HN 1.097 nan 8.230 nan 0.000 0.419 262 C N 0.000 119.301 119.300 0.002 0.000 2.653 262 C HA 0.000 4.456 4.460 -0.007 0.000 0.325 262 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 262 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 262 C HN 0.000 nan 8.230 nan 0.000 0.568