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 3c58_1_A DATA FIRST_RESID 1 DATA SEQUENCE PELPEVETVR RELEKRIVGQ KIISIEATYP RMVLTGFEQL KKELTGKTIQ DATA SEQUENCE GISRRGKYLI FEIGDDFRLI SHLRMEGKYR LATLDAPREK HDHLTMKFAD DATA SEQUENCE GQLIYADVRK FGTWELISTD QVLPYFLKKK IGPEPTYEDF DEKLFREKLR DATA SEQUENCE KSTKKIKPYL LEQTLVAGLG NIYVDEVLWL AKIHPEKETN QLIESSIHLL DATA SEQUENCE HDSIIEILQK AIKLGGSSIR XXSALGSTGK MQNELQVYGK TGEKCSRCGA DATA SEQUENCE EIQKIKVAGR GTHFCPVCQQ K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.328 177.300 0.046 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.734 31.700 0.056 0.000 0.726 2 E N -0.585 119.658 120.200 0.073 0.000 2.450 2 E HA 0.381 4.729 4.350 -0.002 0.000 0.248 2 E C 0.823 177.464 176.600 0.067 0.000 0.930 2 E CA -0.979 55.484 56.400 0.104 0.000 0.854 2 E CB 1.665 31.501 29.700 0.227 0.000 1.355 2 E HN 0.406 nan 8.360 nan 0.000 0.402 3 L N 1.266 122.508 121.223 0.032 0.000 2.013 3 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 3 L C -0.957 175.875 176.870 -0.063 0.000 1.073 3 L CA 1.900 56.716 54.840 -0.041 0.000 0.753 3 L CB -0.719 41.291 42.059 -0.081 0.000 0.890 3 L HN 0.401 nan 8.230 nan 0.000 0.432 4 P HA -0.153 nan 4.420 nan 0.000 0.216 4 P C 1.056 178.341 177.300 -0.024 0.000 1.150 4 P CA 1.379 64.413 63.100 -0.110 0.000 0.837 4 P CB 0.062 31.630 31.700 -0.220 0.000 0.786 5 E N -0.813 119.409 120.200 0.037 0.000 2.072 5 E HA -0.099 4.249 4.350 -0.002 0.000 0.191 5 E C 2.014 178.631 176.600 0.028 0.000 0.985 5 E CA 0.837 57.264 56.400 0.045 0.000 0.801 5 E CB -1.330 28.411 29.700 0.067 0.000 0.750 5 E HN 0.030 nan 8.360 nan 0.000 0.452 6 V N 0.978 120.899 119.914 0.011 0.000 2.358 6 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 6 V C 2.298 178.372 176.094 -0.032 0.000 1.047 6 V CA 1.843 64.141 62.300 -0.003 0.000 1.035 6 V CB -0.458 31.344 31.823 -0.035 0.000 0.658 6 V HN 0.202 nan 8.190 nan 0.000 0.452 7 E N 0.841 121.012 120.200 -0.048 0.000 2.085 7 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 7 E C 2.174 178.743 176.600 -0.051 0.000 0.994 7 E CA 2.285 58.647 56.400 -0.063 0.000 0.801 7 E CB -0.608 29.047 29.700 -0.075 0.000 0.743 7 E HN 0.596 nan 8.360 nan 0.000 0.453 8 T N -0.145 114.392 114.554 -0.030 0.000 2.708 8 T HA -0.128 4.220 4.350 -0.002 0.000 0.266 8 T C 1.924 176.617 174.700 -0.011 0.000 1.037 8 T CA 1.476 63.566 62.100 -0.016 0.000 1.146 8 T CB -0.443 68.426 68.868 0.002 0.000 0.865 8 T HN 0.022 nan 8.240 nan 0.000 0.435 9 V N 1.607 121.523 119.914 0.003 0.000 2.287 9 V HA -0.191 3.927 4.120 -0.002 0.000 0.248 9 V C 2.681 178.739 176.094 -0.061 0.000 1.053 9 V CA 1.751 64.057 62.300 0.010 0.000 1.027 9 V CB -0.631 31.237 31.823 0.074 0.000 0.646 9 V HN 0.384 nan 8.190 nan 0.000 0.447 10 R N 0.039 120.481 120.500 -0.096 0.000 2.091 10 R HA -0.199 4.140 4.340 -0.002 0.000 0.238 10 R C 2.541 178.771 176.300 -0.117 0.000 1.136 10 R CA 1.897 57.905 56.100 -0.153 0.000 0.959 10 R CB -0.199 30.012 30.300 -0.149 0.000 0.856 10 R HN 0.459 nan 8.270 nan 0.000 0.437 11 R N 0.227 120.680 120.500 -0.078 0.000 2.073 11 R HA -0.118 4.220 4.340 -0.002 0.000 0.234 11 R C 2.324 178.594 176.300 -0.050 0.000 1.134 11 R CA 1.926 57.990 56.100 -0.060 0.000 0.952 11 R CB -0.226 30.047 30.300 -0.046 0.000 0.850 11 R HN 0.437 nan 8.270 nan 0.000 0.433 12 E N 0.764 120.942 120.200 -0.037 0.000 2.051 12 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 12 E C 2.126 178.707 176.600 -0.031 0.000 0.991 12 E CA 1.091 57.477 56.400 -0.022 0.000 0.799 12 E CB -0.152 29.549 29.700 0.002 0.000 0.748 12 E HN 0.284 nan 8.360 nan 0.000 0.449 13 L N 0.913 122.104 121.223 -0.053 0.000 2.046 13 L HA -0.212 4.126 4.340 -0.002 0.000 0.208 13 L C 2.705 179.533 176.870 -0.069 0.000 1.077 13 L CA 1.284 56.087 54.840 -0.061 0.000 0.747 13 L CB -0.406 41.578 42.059 -0.125 0.000 0.896 13 L HN 0.196 nan 8.230 nan 0.000 0.432 14 E N 0.629 120.778 120.200 -0.085 0.000 2.097 14 E HA -0.272 4.077 4.350 -0.002 0.000 0.196 14 E C 2.139 178.704 176.600 -0.058 0.000 1.000 14 E CA 1.465 57.821 56.400 -0.074 0.000 0.804 14 E CB 0.115 29.770 29.700 -0.075 0.000 0.740 14 E HN 0.386 nan 8.360 nan 0.000 0.454 15 K N -0.366 120.004 120.400 -0.050 0.000 2.148 15 K HA -0.107 4.212 4.320 -0.002 0.000 0.204 15 K C 2.280 178.851 176.600 -0.049 0.000 1.050 15 K CA 1.254 57.516 56.287 -0.042 0.000 0.942 15 K CB 0.057 32.538 32.500 -0.032 0.000 0.724 15 K HN 0.073 nan 8.250 nan 0.000 0.446 16 R N -0.039 120.428 120.500 -0.055 0.000 2.191 16 R HA 0.162 4.501 4.340 -0.002 0.000 0.196 16 R C 2.147 178.369 176.300 -0.131 0.000 0.991 16 R CA 0.534 56.593 56.100 -0.069 0.000 1.075 16 R CB 0.272 30.548 30.300 -0.041 0.000 1.040 16 R HN 0.233 nan 8.270 nan 0.000 0.526 17 I N -2.449 118.035 120.570 -0.144 0.000 4.139 17 I HA 0.236 4.405 4.170 -0.002 0.000 0.335 17 I C 0.040 176.038 176.117 -0.197 0.000 1.327 17 I CA -0.265 60.870 61.300 -0.276 0.000 1.112 17 I CB 0.733 38.575 38.000 -0.264 0.000 1.058 17 I HN -0.297 nan 8.210 nan 0.000 0.396 18 V N 3.935 123.785 119.914 -0.106 0.000 2.599 18 V HA 0.328 4.447 4.120 -0.002 0.000 0.300 18 V C 1.484 177.534 176.094 -0.073 0.000 1.034 18 V CA 1.389 63.650 62.300 -0.065 0.000 1.115 18 V CB 0.084 31.879 31.823 -0.046 0.000 0.934 18 V HN 0.776 nan 8.190 nan 0.000 0.485 19 G N 3.542 112.313 108.800 -0.048 0.000 2.195 19 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.246 19 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.246 19 G C 0.156 175.026 174.900 -0.049 0.000 0.984 19 G CA -0.265 44.811 45.100 -0.039 0.000 0.633 19 G HN 0.582 nan 8.290 nan 0.000 0.525 20 Q N 0.597 120.334 119.800 -0.104 0.000 2.267 20 Q HA 0.374 4.713 4.340 -0.002 0.000 0.255 20 Q C 0.290 176.334 176.000 0.073 0.000 0.923 20 Q CA -0.213 55.520 55.803 -0.117 0.000 0.925 20 Q CB 1.603 30.017 28.738 -0.540 0.000 1.195 20 Q HN 0.521 nan 8.270 nan 0.000 0.417 21 K N 3.198 123.677 120.400 0.133 0.000 2.276 21 K HA 0.234 4.553 4.320 -0.002 0.000 0.283 21 K C -0.375 176.404 176.600 0.298 0.000 1.044 21 K CA -0.327 56.063 56.287 0.172 0.000 0.944 21 K CB 0.444 33.009 32.500 0.110 0.000 1.012 21 K HN 0.535 nan 8.250 nan 0.000 0.472 22 I N 6.712 127.416 120.570 0.223 0.000 2.436 22 I HA -0.053 4.116 4.170 -0.002 0.000 0.289 22 I C 1.210 177.347 176.117 0.034 0.000 1.083 22 I CA -0.484 60.877 61.300 0.102 0.000 1.372 22 I CB 0.676 38.682 38.000 0.010 0.000 1.408 22 I HN 0.682 nan 8.210 nan 0.000 0.516 23 I N 3.819 124.391 120.570 0.004 0.000 2.400 23 I HA -0.032 4.137 4.170 -0.002 0.000 0.248 23 I C 1.120 177.223 176.117 -0.023 0.000 1.109 23 I CA 1.101 62.404 61.300 0.006 0.000 1.425 23 I CB -0.956 37.057 38.000 0.023 0.000 1.094 23 I HN 0.696 nan 8.210 nan 0.000 0.425 24 S N -0.181 115.485 115.700 -0.057 0.000 2.588 24 S HA 0.717 5.186 4.470 -0.002 0.000 0.269 24 S C -0.975 173.598 174.600 -0.045 0.000 1.157 24 S CA -0.816 57.361 58.200 -0.038 0.000 0.824 24 S CB 2.189 65.381 63.200 -0.013 0.000 1.126 24 S HN 0.012 nan 8.310 nan 0.000 0.464 25 I N 0.866 121.446 120.570 0.017 0.000 2.569 25 I HA 0.538 4.706 4.170 -0.002 0.000 0.290 25 I C -0.652 175.603 176.117 0.231 0.000 1.088 25 I CA -0.383 60.978 61.300 0.102 0.000 1.047 25 I CB 2.254 40.330 38.000 0.126 0.000 1.237 25 I HN 0.722 nan 8.210 nan 0.000 0.421 26 E N 3.977 124.292 120.200 0.191 0.000 2.312 26 E HA 0.851 5.199 4.350 -0.002 0.000 0.267 26 E C -1.220 175.329 176.600 -0.085 0.000 0.894 26 E CA -1.092 55.386 56.400 0.130 0.000 0.773 26 E CB 2.879 32.599 29.700 0.033 0.000 1.241 26 E HN 0.632 nan 8.360 nan 0.000 0.432 27 A N 0.397 122.990 122.820 -0.378 0.000 2.422 27 A HA 0.453 4.772 4.320 -0.002 0.000 0.302 27 A C 0.243 177.624 177.584 -0.338 0.000 1.041 27 A CA -0.595 51.097 52.037 -0.575 0.000 0.708 27 A CB 1.172 19.332 19.000 -1.401 0.000 1.257 27 A HN 0.679 nan 8.150 nan 0.000 0.414 28 T N -1.750 112.702 114.554 -0.170 0.000 3.037 28 T HA 0.141 4.490 4.350 -0.002 0.000 0.251 28 T C 0.075 174.781 174.700 0.010 0.000 1.079 28 T CA 0.828 62.886 62.100 -0.069 0.000 1.067 28 T CB -0.159 68.706 68.868 -0.006 0.000 0.948 28 T HN 0.699 nan 8.240 nan 0.000 0.496 29 Y N 3.046 123.230 120.300 -0.194 0.000 2.562 29 Y HA 0.399 4.947 4.550 -0.002 0.000 0.363 29 Y C -2.273 173.454 175.900 -0.288 0.000 0.991 29 Y CA -3.288 54.678 58.100 -0.224 0.000 1.121 29 Y CB 1.505 39.769 38.460 -0.326 0.000 1.159 29 Y HN -0.054 nan 8.280 nan 0.000 0.651 30 P HA -0.153 nan 4.420 nan 0.000 0.222 30 P C 1.002 178.057 177.300 -0.409 0.000 1.147 30 P CA 1.195 63.993 63.100 -0.503 0.000 0.790 30 P CB 0.309 31.774 31.700 -0.392 0.000 0.780 31 R N 0.203 120.309 120.500 -0.657 0.000 2.241 31 R HA -0.052 4.287 4.340 -0.002 0.000 0.224 31 R C 2.434 178.429 176.300 -0.510 0.000 1.101 31 R CA 1.431 57.184 56.100 -0.578 0.000 0.995 31 R CB -0.773 29.161 30.300 -0.611 0.000 0.870 31 R HN 0.372 nan 8.270 nan 0.000 0.463 32 M N -0.940 118.279 119.600 -0.636 0.000 2.619 32 M HA 0.067 4.546 4.480 -0.002 0.000 0.251 32 M C 0.149 176.405 176.300 -0.075 0.000 1.106 32 M CA 0.945 56.113 55.300 -0.221 0.000 1.086 32 M CB 0.402 32.961 32.600 -0.070 0.000 1.465 32 M HN -0.301 nan 8.290 nan 0.000 0.506 33 V N 3.122 122.999 119.914 -0.061 0.000 2.338 33 V HA 0.091 4.210 4.120 -0.002 0.000 0.255 33 V C 1.402 177.552 176.094 0.093 0.000 1.082 33 V CA -0.127 62.244 62.300 0.119 0.000 0.951 33 V CB 0.188 32.153 31.823 0.237 0.000 1.102 33 V HN 0.559 nan 8.190 nan 0.000 0.489 34 L N 3.422 124.716 121.223 0.117 0.000 2.275 34 L HA -0.082 4.257 4.340 -0.002 0.000 0.215 34 L C 2.361 179.278 176.870 0.078 0.000 1.119 34 L CA 1.577 56.469 54.840 0.087 0.000 0.790 34 L CB -0.532 41.593 42.059 0.111 0.000 0.919 34 L HN 0.844 nan 8.230 nan 0.000 0.443 35 T N -3.077 111.531 114.554 0.090 0.000 3.107 35 T HA 0.382 4.730 4.350 -0.002 0.000 0.249 35 T C 0.883 175.611 174.700 0.046 0.000 1.096 35 T CA 0.257 62.396 62.100 0.065 0.000 1.012 35 T CB 0.387 69.293 68.868 0.063 0.000 0.977 35 T HN 0.407 nan 8.240 nan 0.000 0.527 36 G N 0.942 109.777 108.800 0.058 0.000 3.434 36 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.686 36 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.686 36 G C -0.282 174.650 174.900 0.053 0.000 1.099 36 G CA -0.315 44.814 45.100 0.048 0.000 0.931 36 G HN 0.159 nan 8.290 nan 0.000 0.520 37 F N 1.962 121.896 119.950 -0.026 0.000 2.075 37 F HA -0.008 4.518 4.527 -0.002 0.000 0.297 37 F C 2.350 178.139 175.800 -0.019 0.000 1.113 37 F CA 2.380 60.366 58.000 -0.023 0.000 1.218 37 F CB 0.125 39.089 39.000 -0.061 0.000 0.984 37 F HN 0.526 nan 8.300 nan 0.000 0.472 38 E N 0.383 120.426 120.200 -0.262 0.000 2.118 38 E HA -0.259 4.089 4.350 -0.002 0.000 0.195 38 E C 2.022 178.443 176.600 -0.298 0.000 0.992 38 E CA 1.634 57.842 56.400 -0.320 0.000 0.804 38 E CB -0.493 29.160 29.700 -0.077 0.000 0.741 38 E HN 0.579 nan 8.360 nan 0.000 0.458 39 Q N 0.600 120.283 119.800 -0.195 0.000 2.050 39 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 39 Q C 2.167 178.036 176.000 -0.219 0.000 0.980 39 Q CA 0.738 56.448 55.803 -0.155 0.000 0.840 39 Q CB -0.417 28.273 28.738 -0.080 0.000 0.898 39 Q HN 0.188 nan 8.270 nan 0.000 0.424 40 L N 1.270 122.343 121.223 -0.249 0.000 2.046 40 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 40 L C 1.945 178.607 176.870 -0.348 0.000 1.077 40 L CA 2.069 56.750 54.840 -0.265 0.000 0.747 40 L CB -0.868 41.117 42.059 -0.125 0.000 0.896 40 L HN 0.256 nan 8.230 nan 0.000 0.432 41 K N -0.144 119.949 120.400 -0.512 0.000 2.057 41 K HA -0.226 4.092 4.320 -0.002 0.000 0.207 41 K C 2.389 178.823 176.600 -0.277 0.000 1.049 41 K CA 1.962 57.981 56.287 -0.447 0.000 0.931 41 K CB -0.021 32.078 32.500 -0.670 0.000 0.714 41 K HN 0.227 nan 8.250 nan 0.000 0.440 42 K N 0.889 121.138 120.400 -0.252 0.000 2.057 42 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 42 K C 1.836 178.338 176.600 -0.164 0.000 1.049 42 K CA 1.775 57.965 56.287 -0.163 0.000 0.931 42 K CB -0.291 32.134 32.500 -0.124 0.000 0.714 42 K HN 0.390 nan 8.250 nan 0.000 0.440 43 E N 0.273 120.328 120.200 -0.241 0.000 2.106 43 E HA -0.018 4.331 4.350 -0.002 0.000 0.192 43 E C 2.154 178.495 176.600 -0.432 0.000 0.984 43 E CA 1.413 57.605 56.400 -0.347 0.000 0.806 43 E CB -0.056 29.274 29.700 -0.616 0.000 0.750 43 E HN 0.464 nan 8.360 nan 0.000 0.458 44 L N 0.580 121.567 121.223 -0.392 0.000 2.463 44 L HA 0.082 4.421 4.340 -0.002 0.000 0.219 44 L C 0.830 177.613 176.870 -0.145 0.000 1.088 44 L CA 0.086 54.739 54.840 -0.311 0.000 0.849 44 L CB 0.017 41.886 42.059 -0.317 0.000 1.012 44 L HN -0.136 nan 8.230 nan 0.000 0.468 45 T N 0.914 115.392 114.554 -0.126 0.000 2.871 45 T HA 0.252 4.601 4.350 -0.002 0.000 0.296 45 T C 1.166 175.849 174.700 -0.030 0.000 0.998 45 T CA 1.116 63.175 62.100 -0.069 0.000 1.162 45 T CB 0.826 69.654 68.868 -0.067 0.000 0.947 45 T HN 0.593 nan 8.240 nan 0.000 0.536 46 G N 2.756 111.555 108.800 -0.001 0.000 2.195 46 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.246 46 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.246 46 G C 0.238 175.165 174.900 0.045 0.000 0.984 46 G CA -0.253 44.861 45.100 0.025 0.000 0.633 46 G HN 0.587 nan 8.290 nan 0.000 0.525 47 K N 0.930 121.357 120.400 0.045 0.000 2.098 47 K HA 0.593 4.912 4.320 -0.002 0.000 0.257 47 K C 0.007 176.661 176.600 0.090 0.000 0.999 47 K CA -0.078 56.255 56.287 0.077 0.000 0.924 47 K CB 0.933 33.493 32.500 0.100 0.000 1.028 47 K HN 0.125 nan 8.250 nan 0.000 0.466 48 T N 1.752 116.361 114.554 0.092 0.000 2.824 48 T HA 0.419 4.767 4.350 -0.002 0.000 0.280 48 T C 0.608 175.363 174.700 0.091 0.000 0.995 48 T CA -0.642 61.511 62.100 0.089 0.000 1.009 48 T CB 0.649 69.554 68.868 0.061 0.000 0.955 48 T HN 0.294 nan 8.240 nan 0.000 0.452 49 I N 3.771 124.400 120.570 0.098 0.000 2.517 49 I HA 0.042 4.211 4.170 -0.002 0.000 0.285 49 I C 1.389 177.537 176.117 0.051 0.000 1.106 49 I CA -0.136 61.221 61.300 0.094 0.000 1.402 49 I CB 0.748 38.820 38.000 0.121 0.000 1.399 49 I HN 0.567 nan 8.210 nan 0.000 0.535 50 Q N 5.015 124.846 119.800 0.052 0.000 2.396 50 Q HA 0.307 4.646 4.340 -0.002 0.000 0.209 50 Q C 0.721 176.725 176.000 0.008 0.000 0.906 50 Q CA 0.104 55.922 55.803 0.025 0.000 0.927 50 Q CB 1.322 30.075 28.738 0.025 0.000 1.069 50 Q HN 0.914 nan 8.270 nan 0.000 0.523 51 G N 0.324 109.131 108.800 0.012 0.000 2.368 51 G HA2 0.512 4.470 3.960 -0.002 0.000 0.293 51 G HA3 0.512 4.470 3.960 -0.002 0.000 0.293 51 G C -1.828 173.046 174.900 -0.044 0.000 1.467 51 G CA -0.830 44.258 45.100 -0.020 0.000 0.804 51 G HN 0.009 nan 8.290 nan 0.000 0.535 52 I N 0.760 121.271 120.570 -0.099 0.000 2.512 52 I HA 0.562 4.730 4.170 -0.002 0.000 0.287 52 I C 0.173 176.189 176.117 -0.169 0.000 1.069 52 I CA -0.355 60.825 61.300 -0.200 0.000 1.056 52 I CB 2.267 40.086 38.000 -0.303 0.000 1.229 52 I HN 0.436 nan 8.210 nan 0.000 0.429 53 S N 4.776 120.377 115.700 -0.166 0.000 2.798 53 S HA 0.728 5.196 4.470 -0.002 0.000 0.312 53 S C -0.731 173.787 174.600 -0.136 0.000 1.122 53 S CA -0.821 57.305 58.200 -0.123 0.000 0.949 53 S CB 2.329 65.482 63.200 -0.078 0.000 1.235 53 S HN 0.583 nan 8.310 nan 0.000 0.552 54 R N 0.514 120.945 120.500 -0.116 0.000 2.626 54 R HA 0.603 4.941 4.340 -0.002 0.000 0.274 54 R C -1.912 174.292 176.300 -0.160 0.000 1.031 54 R CA -0.661 55.374 56.100 -0.108 0.000 0.898 54 R CB 1.495 31.733 30.300 -0.104 0.000 1.222 54 R HN 0.541 nan 8.270 nan 0.000 0.455 55 R N 2.415 122.789 120.500 -0.210 0.000 2.502 55 R HA 0.465 4.804 4.340 -0.002 0.000 0.300 55 R C 0.149 176.324 176.300 -0.208 0.000 0.984 55 R CA 0.765 56.617 56.100 -0.414 0.000 0.882 55 R CB 1.481 31.108 30.300 -1.121 0.000 1.180 55 R HN 0.877 nan 8.270 nan 0.000 0.444 56 G N 3.753 112.470 108.800 -0.138 0.000 2.634 56 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.309 56 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.309 56 G C 0.128 175.052 174.900 0.040 0.000 1.265 56 G CA 0.673 45.773 45.100 -0.001 0.000 0.998 56 G HN 0.633 nan 8.290 nan 0.000 0.551 57 K N 0.078 120.541 120.400 0.106 0.000 2.444 57 K HA 0.227 4.545 4.320 -0.002 0.000 0.193 57 K C -0.135 176.325 176.600 -0.232 0.000 1.024 57 K CA 0.059 56.292 56.287 -0.089 0.000 1.077 57 K CB 0.214 32.628 32.500 -0.143 0.000 0.833 57 K HN 0.377 nan 8.250 nan 0.000 0.517 58 Y N 1.083 121.361 120.300 -0.036 0.000 2.327 58 Y HA 0.198 4.747 4.550 -0.002 0.000 0.336 58 Y C 0.398 176.300 175.900 0.004 0.000 1.035 58 Y CA -0.748 57.397 58.100 0.075 0.000 1.165 58 Y CB 0.683 39.375 38.460 0.387 0.000 1.181 58 Y HN -0.094 nan 8.280 nan 0.000 0.494 59 L N 5.154 126.449 121.223 0.121 0.000 2.350 59 L HA 0.438 4.777 4.340 -0.002 0.000 0.275 59 L C -0.638 176.219 176.870 -0.021 0.000 1.099 59 L CA -0.389 54.430 54.840 -0.035 0.000 0.808 59 L CB 0.766 42.749 42.059 -0.127 0.000 1.149 59 L HN 0.597 nan 8.230 nan 0.000 0.442 60 I N 3.625 124.106 120.570 -0.149 0.000 2.439 60 I HA 0.237 4.405 4.170 -0.002 0.000 0.283 60 I C -0.855 175.146 176.117 -0.193 0.000 1.023 60 I CA -0.383 60.877 61.300 -0.067 0.000 1.100 60 I CB 1.231 39.240 38.000 0.014 0.000 1.238 60 I HN 0.292 nan 8.210 nan 0.000 0.445 61 F N 4.180 124.064 119.950 -0.110 0.000 2.438 61 F HA 0.287 4.813 4.527 -0.003 0.000 0.356 61 F C 0.780 176.541 175.800 -0.066 0.000 1.099 61 F CA -0.398 57.536 58.000 -0.111 0.000 1.185 61 F CB 0.663 39.557 39.000 -0.176 0.000 1.115 61 F HN 0.396 nan 8.300 nan 0.000 0.526 62 E N 4.745 125.015 120.200 0.116 0.000 2.081 62 E HA 0.480 4.829 4.350 -0.002 0.000 0.281 62 E C -0.760 175.906 176.600 0.110 0.000 0.986 62 E CA -0.202 56.249 56.400 0.086 0.000 0.796 62 E CB 1.152 30.873 29.700 0.035 0.000 1.085 62 E HN 0.459 nan 8.360 nan 0.000 0.398 63 I N 2.665 123.318 120.570 0.138 0.000 2.466 63 I HA 0.436 4.605 4.170 -0.002 0.000 0.289 63 I C 0.717 176.962 176.117 0.214 0.000 1.026 63 I CA -0.571 60.821 61.300 0.153 0.000 1.078 63 I CB 1.732 39.799 38.000 0.112 0.000 1.249 63 I HN 0.734 nan 8.210 nan 0.000 0.429 64 G N 5.099 113.994 108.800 0.159 0.000 2.692 64 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.248 64 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.248 64 G C 0.267 175.195 174.900 0.047 0.000 1.340 64 G CA 0.291 45.470 45.100 0.132 0.000 0.896 64 G HN 0.641 nan 8.290 nan 0.000 0.570 65 D N -0.136 120.253 120.400 -0.019 0.000 2.103 65 D HA 0.017 4.656 4.640 -0.002 0.000 0.190 65 D C 1.652 177.880 176.300 -0.120 0.000 0.997 65 D CA 2.192 56.147 54.000 -0.076 0.000 0.833 65 D CB 0.004 40.737 40.800 -0.112 0.000 0.961 65 D HN 0.651 nan 8.370 nan 0.000 0.447 66 D N -1.868 118.378 120.400 -0.256 0.000 2.996 66 D HA 0.068 4.706 4.640 -0.002 0.000 0.343 66 D C -1.282 174.754 176.300 -0.440 0.000 1.574 66 D CA -0.345 53.491 54.000 -0.274 0.000 0.773 66 D CB -0.275 40.353 40.800 -0.286 0.000 1.241 66 D HN -0.151 nan 8.370 nan 0.000 0.469 67 F N 0.769 120.707 119.950 -0.020 0.000 2.480 67 F HA 0.640 5.166 4.527 -0.002 0.000 0.329 67 F C 0.515 176.296 175.800 -0.031 0.000 1.091 67 F CA -0.778 57.203 58.000 -0.031 0.000 0.972 67 F CB 1.444 40.421 39.000 -0.037 0.000 1.150 67 F HN -0.282 nan 8.300 nan 0.000 0.467 68 R N 2.851 123.458 120.500 0.177 0.000 2.502 68 R HA 0.443 4.782 4.340 -0.002 0.000 0.300 68 R C -1.745 174.565 176.300 0.017 0.000 0.984 68 R CA -0.970 55.174 56.100 0.072 0.000 0.882 68 R CB 2.212 32.521 30.300 0.014 0.000 1.180 68 R HN 0.546 nan 8.270 nan 0.000 0.444 69 L N 4.812 126.039 121.223 0.005 0.000 2.262 69 L HA 0.416 4.755 4.340 -0.002 0.000 0.288 69 L C -0.559 176.303 176.870 -0.014 0.000 1.035 69 L CA -0.364 54.413 54.840 -0.105 0.000 0.820 69 L CB 0.637 42.494 42.059 -0.337 0.000 1.204 69 L HN 0.429 nan 8.230 nan 0.000 0.424 70 I N 4.100 124.635 120.570 -0.059 0.000 2.304 70 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 70 I C 0.322 176.524 176.117 0.143 0.000 1.018 70 I CA -0.082 61.234 61.300 0.027 0.000 1.260 70 I CB 0.942 38.819 38.000 -0.205 0.000 1.390 70 I HN 0.661 nan 8.210 nan 0.000 0.475 71 S N 6.963 122.804 115.700 0.235 0.000 2.478 71 S HA 0.404 4.873 4.470 -0.002 0.000 0.312 71 S C -0.847 173.950 174.600 0.329 0.000 1.094 71 S CA -0.469 57.924 58.200 0.322 0.000 1.081 71 S CB 1.008 64.455 63.200 0.411 0.000 1.007 71 S HN 0.623 nan 8.310 nan 0.000 0.475 72 H N 4.699 123.903 119.070 0.223 0.000 2.489 72 H HA 0.450 5.005 4.556 -0.003 0.000 0.343 72 H C -0.153 175.270 175.328 0.159 0.000 1.086 72 H CA -0.550 55.539 56.048 0.069 0.000 1.198 72 H CB 1.658 31.349 29.762 -0.118 0.000 1.490 72 H HN 0.610 nan 8.280 nan 0.000 0.504 73 L N 4.442 125.769 121.223 0.174 0.000 2.567 73 L HA 0.099 4.438 4.340 -0.002 0.000 0.225 73 L C 1.686 178.776 176.870 0.367 0.000 1.119 73 L CA 0.166 55.210 54.840 0.339 0.000 0.871 73 L CB -0.347 41.882 42.059 0.282 0.000 1.036 73 L HN 0.595 nan 8.230 nan 0.000 0.459 74 R N -1.067 119.744 120.500 0.518 0.000 3.793 74 R HA -0.304 4.035 4.340 -0.002 0.000 0.464 74 R C 1.516 177.989 176.300 0.288 0.000 0.241 74 R CA 2.094 58.456 56.100 0.437 0.000 1.464 74 R CB -1.735 28.806 30.300 0.402 0.000 0.954 74 R HN 0.117 nan 8.270 nan 0.000 0.583 75 M N 1.533 121.304 119.600 0.286 0.000 2.160 75 M HA -0.053 4.425 4.480 -0.002 0.000 0.264 75 M C 1.235 177.586 176.300 0.084 0.000 1.073 75 M CA 2.098 57.505 55.300 0.179 0.000 1.142 75 M CB -0.603 32.116 32.600 0.199 0.000 1.358 75 M HN 0.582 nan 8.290 nan 0.000 0.422 76 E N -1.056 119.174 120.200 0.051 0.000 2.948 76 E HA 0.330 4.678 4.350 -0.002 0.000 0.186 76 E C 0.514 177.082 176.600 -0.053 0.000 0.951 76 E CA -0.257 56.131 56.400 -0.020 0.000 1.308 76 E CB -0.300 29.346 29.700 -0.090 0.000 1.037 76 E HN 0.239 nan 8.360 nan 0.000 0.469 77 G N 1.636 110.456 108.800 0.033 0.000 2.414 77 G HA2 0.187 4.145 3.960 -0.002 0.000 0.236 77 G HA3 0.187 4.145 3.960 -0.002 0.000 0.236 77 G C -0.494 174.344 174.900 -0.103 0.000 1.293 77 G CA 0.102 45.171 45.100 -0.051 0.000 0.869 77 G HN 0.010 nan 8.290 nan 0.000 0.556 78 K N 0.815 120.987 120.400 -0.380 0.000 2.513 78 K HA 0.318 4.637 4.320 -0.002 0.000 0.251 78 K C -1.578 174.883 176.600 -0.231 0.000 0.939 78 K CA -0.598 55.581 56.287 -0.180 0.000 0.793 78 K CB 2.133 34.542 32.500 -0.151 0.000 1.241 78 K HN 0.516 nan 8.250 nan 0.000 0.431 79 Y N 1.818 122.204 120.300 0.142 0.000 2.387 79 Y HA 0.450 4.998 4.550 -0.003 0.000 0.336 79 Y C 0.213 176.191 175.900 0.129 0.000 1.067 79 Y CA -0.478 57.749 58.100 0.212 0.000 1.114 79 Y CB 1.584 40.233 38.460 0.314 0.000 1.208 79 Y HN 0.479 nan 8.280 nan 0.000 0.458 80 R N 2.445 123.128 120.500 0.304 0.000 2.771 80 R HA 0.716 5.054 4.340 -0.002 0.000 0.274 80 R C -2.248 174.182 176.300 0.217 0.000 0.987 80 R CA -0.927 55.295 56.100 0.204 0.000 0.908 80 R CB 1.287 31.653 30.300 0.109 0.000 1.213 80 R HN 0.674 nan 8.270 nan 0.000 0.468 81 L N 2.229 123.556 121.223 0.173 0.000 2.264 81 L HA 0.679 5.017 4.340 -0.002 0.000 0.289 81 L C -0.227 176.718 176.870 0.126 0.000 1.044 81 L CA -0.547 54.395 54.840 0.171 0.000 0.807 81 L CB 1.632 43.781 42.059 0.150 0.000 1.192 81 L HN 0.903 nan 8.230 nan 0.000 0.425 82 A N 1.805 124.703 122.820 0.129 0.000 2.430 82 A HA 0.779 5.098 4.320 -0.002 0.000 0.300 82 A C -0.040 177.598 177.584 0.089 0.000 1.124 82 A CA -0.549 51.541 52.037 0.089 0.000 0.766 82 A CB 1.463 20.504 19.000 0.070 0.000 1.328 82 A HN 0.637 nan 8.150 nan 0.000 0.424 83 T N -0.498 114.094 114.554 0.064 0.000 2.856 83 T HA 0.324 4.673 4.350 -0.002 0.000 0.306 83 T C 1.135 175.868 174.700 0.055 0.000 1.062 83 T CA -0.270 61.865 62.100 0.059 0.000 1.083 83 T CB 0.101 68.994 68.868 0.042 0.000 0.984 83 T HN 0.441 nan 8.240 nan 0.000 0.542 84 L N 0.884 122.139 121.223 0.054 0.000 2.265 84 L HA -0.031 4.307 4.340 -0.002 0.000 0.215 84 L C 2.164 179.050 176.870 0.027 0.000 1.117 84 L CA 1.469 56.334 54.840 0.042 0.000 0.782 84 L CB -0.493 41.592 42.059 0.043 0.000 0.914 84 L HN 0.841 nan 8.230 nan 0.000 0.441 85 D N -0.227 120.187 120.400 0.024 0.000 2.342 85 D HA 0.055 4.693 4.640 -0.002 0.000 0.221 85 D C 0.741 177.047 176.300 0.010 0.000 1.101 85 D CA -0.110 53.899 54.000 0.014 0.000 0.837 85 D CB 0.012 40.820 40.800 0.013 0.000 0.938 85 D HN 0.068 nan 8.370 nan 0.000 0.508 86 A N 2.113 124.941 122.820 0.014 0.000 2.511 86 A HA 0.381 4.700 4.320 -0.002 0.000 0.242 86 A C -1.806 175.776 177.584 -0.004 0.000 1.069 86 A CA -0.822 51.220 52.037 0.008 0.000 0.763 86 A CB -0.261 18.748 19.000 0.016 0.000 1.001 86 A HN 0.200 nan 8.150 nan 0.000 0.498 87 P HA 0.433 nan 4.420 nan 0.000 0.275 87 P C 0.214 177.494 177.300 -0.034 0.000 1.228 87 P CA -0.231 62.856 63.100 -0.022 0.000 0.786 87 P CB 0.338 32.024 31.700 -0.024 0.000 0.927 88 R N 2.175 122.649 120.500 -0.043 0.000 2.570 88 R HA 0.126 4.464 4.340 -0.002 0.000 0.277 88 R C 0.475 176.726 176.300 -0.082 0.000 1.039 88 R CA 0.189 56.251 56.100 -0.063 0.000 1.065 88 R CB -0.777 29.484 30.300 -0.066 0.000 0.964 88 R HN 0.616 nan 8.270 nan 0.000 0.428 89 E N 1.053 121.189 120.200 -0.106 0.000 2.212 89 E HA 0.180 4.529 4.350 -0.002 0.000 0.270 89 E C 0.277 176.755 176.600 -0.202 0.000 0.956 89 E CA -0.835 55.485 56.400 -0.133 0.000 0.825 89 E CB 2.099 31.729 29.700 -0.116 0.000 1.167 89 E HN 0.665 nan 8.360 nan 0.000 0.400 90 K N 1.048 121.287 120.400 -0.269 0.000 2.077 90 K HA -0.222 4.097 4.320 -0.002 0.000 0.213 90 K C 0.955 177.225 176.600 -0.549 0.000 1.051 90 K CA 1.541 57.565 56.287 -0.439 0.000 0.929 90 K CB 0.003 32.131 32.500 -0.620 0.000 0.715 90 K HN 0.519 nan 8.250 nan 0.000 0.451 91 H N 0.415 119.336 119.070 -0.249 0.000 2.505 91 H HA 0.136 4.691 4.556 -0.002 0.000 0.289 91 H C -0.567 174.295 175.328 -0.776 0.000 1.052 91 H CA -0.196 55.597 56.048 -0.425 0.000 1.156 91 H CB 0.016 29.578 29.762 -0.333 0.000 1.507 91 H HN 0.173 nan 8.280 nan 0.000 0.548 92 D N 0.696 120.828 120.400 -0.447 0.000 2.390 92 D HA 0.019 4.657 4.640 -0.002 0.000 0.249 92 D C 1.153 177.211 176.300 -0.402 0.000 1.144 92 D CA 0.274 54.031 54.000 -0.405 0.000 0.880 92 D CB 1.039 41.718 40.800 -0.201 0.000 1.182 92 D HN 0.368 nan 8.370 nan 0.000 0.451 93 H N 1.133 120.155 119.070 -0.080 0.000 2.800 93 H HA 0.326 4.881 4.556 -0.002 0.000 0.257 93 H C 0.168 175.421 175.328 -0.126 0.000 0.967 93 H CA 0.319 56.340 56.048 -0.046 0.000 1.192 93 H CB 1.104 30.902 29.762 0.060 0.000 1.441 93 H HN 0.209 nan 8.280 nan 0.000 0.461 94 L N 0.121 121.325 121.223 -0.030 0.000 2.434 94 L HA 0.473 4.812 4.340 -0.002 0.000 0.260 94 L C -0.509 176.350 176.870 -0.018 0.000 0.983 94 L CA -0.565 54.184 54.840 -0.151 0.000 0.820 94 L CB 3.103 44.857 42.059 -0.509 0.000 1.361 94 L HN -0.090 nan 8.230 nan 0.000 0.410 95 T N 2.060 116.624 114.554 0.017 0.000 2.952 95 T HA 0.580 4.929 4.350 -0.002 0.000 0.305 95 T C -1.130 173.610 174.700 0.066 0.000 1.064 95 T CA -0.435 61.707 62.100 0.069 0.000 1.008 95 T CB 1.373 70.255 68.868 0.023 0.000 1.078 95 T HN 0.502 nan 8.240 nan 0.000 0.459 96 M N 4.489 124.098 119.600 0.016 0.000 2.088 96 M HA 0.427 4.905 4.480 -0.002 0.000 0.346 96 M C -0.348 175.621 176.300 -0.550 0.000 1.111 96 M CA -0.576 54.589 55.300 -0.226 0.000 1.017 96 M CB 1.054 33.472 32.600 -0.304 0.000 1.568 96 M HN 0.389 nan 8.290 nan 0.000 0.445 97 K N 3.662 123.789 120.400 -0.455 0.000 2.183 97 K HA 0.532 4.850 4.320 -0.002 0.000 0.274 97 K C -1.180 175.129 176.600 -0.485 0.000 1.009 97 K CA -0.265 55.790 56.287 -0.386 0.000 0.888 97 K CB 1.305 33.724 32.500 -0.136 0.000 1.078 97 K HN 0.341 nan 8.250 nan 0.000 0.459 98 F N -0.085 119.894 119.950 0.048 0.000 2.535 98 F HA 0.346 4.872 4.527 -0.003 0.000 0.367 98 F C 1.559 177.378 175.800 0.033 0.000 1.096 98 F CA -0.853 57.170 58.000 0.038 0.000 1.088 98 F CB 0.310 39.334 39.000 0.040 0.000 1.387 98 F HN 0.548 nan 8.300 nan 0.000 0.494 99 A N -0.082 122.891 122.820 0.255 0.000 1.969 99 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 99 A C 0.979 178.635 177.584 0.120 0.000 1.169 99 A CA 1.978 54.098 52.037 0.138 0.000 0.635 99 A CB -0.902 18.160 19.000 0.103 0.000 0.810 99 A HN 0.730 nan 8.150 nan 0.000 0.445 100 D N -3.002 117.486 120.400 0.147 0.000 2.563 100 D HA 0.450 5.088 4.640 -0.002 0.000 0.237 100 D C 0.458 176.835 176.300 0.129 0.000 1.282 100 D CA 0.566 54.630 54.000 0.106 0.000 0.816 100 D CB -0.104 40.737 40.800 0.069 0.000 1.066 100 D HN 0.558 nan 8.370 nan 0.000 0.501 101 G N 0.118 109.033 108.800 0.192 0.000 2.315 101 G HA2 0.449 4.408 3.960 -0.002 0.000 0.294 101 G HA3 0.449 4.408 3.960 -0.002 0.000 0.294 101 G C -2.175 172.898 174.900 0.288 0.000 1.300 101 G CA -0.838 44.385 45.100 0.205 0.000 0.843 101 G HN 0.334 nan 8.290 nan 0.000 0.527 102 Q N -1.230 118.718 119.800 0.247 0.000 2.377 102 Q HA 0.715 5.054 4.340 -0.002 0.000 0.279 102 Q C -1.827 174.314 176.000 0.235 0.000 1.049 102 Q CA -1.090 54.802 55.803 0.150 0.000 0.825 102 Q CB 2.713 31.476 28.738 0.041 0.000 1.401 102 Q HN 0.945 nan 8.270 nan 0.000 0.404 103 L N 2.986 124.343 121.223 0.225 0.000 2.265 103 L HA 0.557 4.895 4.340 -0.002 0.000 0.289 103 L C -1.543 175.511 176.870 0.307 0.000 1.033 103 L CA -0.350 54.695 54.840 0.342 0.000 0.814 103 L CB 0.926 43.258 42.059 0.456 0.000 1.203 103 L HN 0.719 nan 8.230 nan 0.000 0.423 104 I N 5.306 126.057 120.570 0.300 0.000 2.377 104 I HA 0.252 4.420 4.170 -0.002 0.000 0.293 104 I C -1.180 175.089 176.117 0.253 0.000 0.987 104 I CA -0.776 60.651 61.300 0.212 0.000 1.185 104 I CB 1.452 39.502 38.000 0.083 0.000 1.341 104 I HN 0.536 nan 8.210 nan 0.000 0.455 105 Y N 6.261 126.580 120.300 0.031 0.000 2.328 105 Y HA 0.717 5.266 4.550 -0.002 0.000 0.337 105 Y C -0.253 175.517 175.900 -0.217 0.000 1.008 105 Y CA -0.669 57.306 58.100 -0.209 0.000 1.129 105 Y CB 1.190 39.493 38.460 -0.262 0.000 1.185 105 Y HN 0.609 nan 8.280 nan 0.000 0.476 106 A N 4.762 127.017 122.820 -0.942 0.000 2.374 106 A HA 0.657 4.976 4.320 -0.002 0.000 0.317 106 A C -1.615 175.421 177.584 -0.915 0.000 1.094 106 A CA -0.550 51.015 52.037 -0.786 0.000 0.765 106 A CB 1.292 20.020 19.000 -0.455 0.000 1.268 106 A HN 0.668 nan 8.150 nan 0.000 0.438 107 D N 2.094 122.155 120.400 -0.565 0.000 2.333 107 D HA 0.155 4.793 4.640 -0.002 0.000 0.225 107 D C 0.644 176.841 176.300 -0.171 0.000 1.345 107 D CA -0.330 53.501 54.000 -0.282 0.000 0.971 107 D CB 1.465 42.260 40.800 -0.009 0.000 1.451 107 D HN 0.118 nan 8.370 nan 0.000 0.561 108 V N 4.277 123.972 119.914 -0.366 0.000 2.324 108 V HA -0.226 3.892 4.120 -0.002 0.000 0.250 108 V C 2.221 178.013 176.094 -0.504 0.000 1.060 108 V CA 1.771 63.658 62.300 -0.688 0.000 1.042 108 V CB -0.251 31.162 31.823 -0.685 0.000 0.650 108 V HN 0.499 nan 8.190 nan 0.000 0.450 109 R N -0.613 119.600 120.500 -0.480 0.000 2.310 109 R HA 0.134 4.472 4.340 -0.002 0.000 0.202 109 R C 0.691 176.663 176.300 -0.547 0.000 0.933 109 R CA -0.056 55.630 56.100 -0.690 0.000 1.054 109 R CB 0.005 29.560 30.300 -1.242 0.000 0.985 109 R HN 0.446 nan 8.270 nan 0.000 0.489 110 K N -0.612 119.639 120.400 -0.249 0.000 3.129 110 K HA -0.191 4.127 4.320 -0.002 0.000 0.273 110 K C -0.093 176.643 176.600 0.228 0.000 1.123 110 K CA 0.397 56.622 56.287 -0.104 0.000 0.800 110 K CB -1.085 31.194 32.500 -0.369 0.000 1.238 110 K HN 0.111 nan 8.250 nan 0.000 0.492 111 F N 0.107 120.106 119.950 0.081 0.000 2.446 111 F HA 0.116 4.642 4.527 -0.002 0.000 0.292 111 F C 2.149 178.036 175.800 0.144 0.000 1.096 111 F CA 0.578 58.633 58.000 0.093 0.000 1.438 111 F CB -0.519 38.524 39.000 0.071 0.000 1.107 111 F HN 0.161 nan 8.300 nan 0.000 0.546 112 G N 0.378 109.432 108.800 0.423 0.000 2.630 112 G HA2 0.359 4.318 3.960 -0.002 0.000 0.236 112 G HA3 0.359 4.318 3.960 -0.002 0.000 0.236 112 G C -0.190 174.863 174.900 0.255 0.000 1.248 112 G CA 0.245 45.574 45.100 0.381 0.000 0.844 112 G HN 0.245 nan 8.290 nan 0.000 0.588 113 T N -2.092 112.603 114.554 0.235 0.000 2.909 113 T HA 0.568 4.916 4.350 -0.002 0.000 0.299 113 T C -1.519 173.422 174.700 0.402 0.000 1.073 113 T CA -0.895 61.348 62.100 0.239 0.000 0.999 113 T CB 1.864 70.870 68.868 0.230 0.000 1.098 113 T HN 0.494 nan 8.240 nan 0.000 0.477 114 W N 0.985 122.315 121.300 0.050 0.000 2.702 114 W HA 0.676 5.335 4.660 -0.002 0.000 0.331 114 W C -0.346 176.212 176.519 0.066 0.000 1.049 114 W CA -0.865 56.513 57.345 0.056 0.000 1.230 114 W CB 1.622 31.093 29.460 0.018 0.000 1.408 114 W HN 0.842 nan 8.180 nan 0.000 0.492 115 E N 2.516 122.847 120.200 0.218 0.000 2.263 115 E HA 0.335 4.684 4.350 -0.002 0.000 0.268 115 E C -1.574 175.036 176.600 0.015 0.000 0.884 115 E CA -1.197 55.276 56.400 0.122 0.000 0.766 115 E CB 2.702 32.478 29.700 0.126 0.000 1.196 115 E HN 0.181 nan 8.360 nan 0.000 0.416 116 L N 5.831 127.066 121.223 0.019 0.000 2.257 116 L HA 0.548 4.886 4.340 -0.002 0.000 0.290 116 L C -0.822 176.059 176.870 0.019 0.000 1.044 116 L CA -0.132 54.698 54.840 -0.017 0.000 0.810 116 L CB 0.315 42.341 42.059 -0.055 0.000 1.193 116 L HN 0.552 nan 8.230 nan 0.000 0.425 117 I N 1.101 121.680 120.570 0.015 0.000 3.239 117 I HA 0.771 4.940 4.170 -0.002 0.000 0.314 117 I C -0.239 175.922 176.117 0.073 0.000 1.126 117 I CA -0.758 60.558 61.300 0.026 0.000 0.973 117 I CB 2.174 40.141 38.000 -0.054 0.000 1.252 117 I HN 0.591 nan 8.210 nan 0.000 0.463 118 S N 0.814 116.539 115.700 0.041 0.000 2.632 118 S HA 0.299 4.768 4.470 -0.002 0.000 0.271 118 S C 0.858 175.446 174.600 -0.021 0.000 1.260 118 S CA 0.042 58.241 58.200 -0.002 0.000 1.010 118 S CB 1.303 64.478 63.200 -0.041 0.000 0.965 118 S HN 0.759 nan 8.310 nan 0.000 0.534 119 T N 1.723 116.249 114.554 -0.045 0.000 2.653 119 T HA -0.193 4.155 4.350 -0.002 0.000 0.268 119 T C 1.265 175.956 174.700 -0.015 0.000 1.035 119 T CA 2.205 64.288 62.100 -0.029 0.000 1.154 119 T CB -0.905 67.936 68.868 -0.045 0.000 0.862 119 T HN 0.955 nan 8.240 nan 0.000 0.441 120 D N 1.004 121.391 120.400 -0.022 0.000 2.378 120 D HA -0.074 4.565 4.640 -0.002 0.000 0.227 120 D C 1.656 177.959 176.300 0.006 0.000 1.012 120 D CA 0.579 54.575 54.000 -0.007 0.000 0.905 120 D CB -0.463 40.330 40.800 -0.013 0.000 0.895 120 D HN 0.429 nan 8.370 nan 0.000 0.532 121 Q N -0.192 119.610 119.800 0.003 0.000 2.384 121 Q HA 0.127 4.465 4.340 -0.002 0.000 0.207 121 Q C 1.923 177.934 176.000 0.018 0.000 0.904 121 Q CA -0.044 55.767 55.803 0.014 0.000 0.933 121 Q CB 0.763 29.509 28.738 0.013 0.000 1.077 121 Q HN 0.176 nan 8.270 nan 0.000 0.522 122 V N 1.175 121.094 119.914 0.009 0.000 2.270 122 V HA -0.271 3.848 4.120 -0.002 0.000 0.245 122 V C 2.150 178.329 176.094 0.142 0.000 1.043 122 V CA 1.639 63.950 62.300 0.018 0.000 1.014 122 V CB -0.479 31.388 31.823 0.073 0.000 0.645 122 V HN 0.358 nan 8.190 nan 0.000 0.447 123 L N -0.220 121.087 121.223 0.140 0.000 2.012 123 L HA -0.143 4.195 4.340 -0.002 0.000 0.210 123 L C 0.142 177.089 176.870 0.129 0.000 1.073 123 L CA 1.872 56.809 54.840 0.162 0.000 0.748 123 L CB -2.057 40.063 42.059 0.101 0.000 0.891 123 L HN 0.355 nan 8.230 nan 0.000 0.431 124 P HA -0.228 nan 4.420 nan 0.000 0.216 124 P C 1.448 178.758 177.300 0.016 0.000 1.150 124 P CA 1.298 64.423 63.100 0.042 0.000 0.837 124 P CB -0.099 31.619 31.700 0.029 0.000 0.786 125 Y N -0.508 119.694 120.300 -0.162 0.000 2.114 125 Y HA -0.246 4.302 4.550 -0.003 0.000 0.282 125 Y C 1.922 177.580 175.900 -0.403 0.000 1.165 125 Y CA 1.722 59.623 58.100 -0.333 0.000 1.148 125 Y CB -0.986 37.160 38.460 -0.522 0.000 0.972 125 Y HN -0.172 nan 8.280 nan 0.000 0.504 126 F N -0.521 119.500 119.950 0.118 0.000 2.293 126 F HA -0.091 4.435 4.527 -0.003 0.000 0.297 126 F C 2.139 177.901 175.800 -0.063 0.000 1.089 126 F CA 0.876 58.862 58.000 -0.023 0.000 1.377 126 F CB -0.774 38.227 39.000 0.001 0.000 1.051 126 F HN 0.034 nan 8.300 nan 0.000 0.511 127 L N 0.015 121.308 121.223 0.117 0.000 2.042 127 L HA -0.262 4.077 4.340 -0.002 0.000 0.210 127 L C 2.565 179.432 176.870 -0.004 0.000 1.076 127 L CA 1.579 56.452 54.840 0.055 0.000 0.749 127 L CB -0.647 41.440 42.059 0.046 0.000 0.893 127 L HN 0.082 nan 8.230 nan 0.000 0.432 128 K N 0.156 120.514 120.400 -0.070 0.000 2.097 128 K HA -0.182 4.136 4.320 -0.002 0.000 0.206 128 K C 2.010 178.536 176.600 -0.124 0.000 1.049 128 K CA 1.145 57.365 56.287 -0.112 0.000 0.933 128 K CB 0.158 32.554 32.500 -0.173 0.000 0.717 128 K HN 0.076 nan 8.250 nan 0.000 0.442 129 K N 0.873 121.171 120.400 -0.170 0.000 2.439 129 K HA -0.066 4.253 4.320 -0.002 0.000 0.197 129 K C 0.300 176.908 176.600 0.015 0.000 1.041 129 K CA 0.702 56.930 56.287 -0.098 0.000 0.970 129 K CB 0.023 32.458 32.500 -0.109 0.000 0.773 129 K HN 0.214 nan 8.250 nan 0.000 0.479 130 K N 0.607 121.024 120.400 0.027 0.000 3.160 130 K HA -0.158 4.160 4.320 -0.002 0.000 0.280 130 K C -0.286 176.361 176.600 0.079 0.000 1.154 130 K CA 0.309 56.629 56.287 0.055 0.000 0.822 130 K CB -1.208 31.323 32.500 0.051 0.000 1.239 130 K HN 0.062 nan 8.250 nan 0.000 0.489 131 I N 1.265 121.893 120.570 0.098 0.000 2.683 131 I HA -0.014 4.154 4.170 -0.002 0.000 0.286 131 I C 1.812 177.954 176.117 0.041 0.000 1.175 131 I CA 0.664 62.018 61.300 0.089 0.000 1.429 131 I CB -0.292 37.766 38.000 0.097 0.000 1.371 131 I HN 0.264 nan 8.210 nan 0.000 0.569 132 G N 7.766 116.574 108.800 0.013 0.000 2.508 132 G HA2 0.473 4.432 3.960 -0.002 0.000 0.278 132 G HA3 0.473 4.432 3.960 -0.002 0.000 0.278 132 G C -2.520 172.335 174.900 -0.076 0.000 1.389 132 G CA -0.767 44.322 45.100 -0.019 0.000 1.050 132 G HN 0.473 nan 8.290 nan 0.000 0.522 133 P HA 0.135 nan 4.420 nan 0.000 0.272 133 P C -0.209 176.967 177.300 -0.207 0.000 1.223 133 P CA -0.273 62.762 63.100 -0.108 0.000 0.784 133 P CB 0.711 32.396 31.700 -0.025 0.000 0.923 134 E N 2.530 122.635 120.200 -0.158 0.000 2.437 134 E HA 0.011 4.359 4.350 -0.002 0.000 0.263 134 E C -1.740 174.716 176.600 -0.240 0.000 1.030 134 E CA -1.280 55.009 56.400 -0.185 0.000 0.934 134 E CB -0.369 29.251 29.700 -0.133 0.000 0.943 134 E HN 0.348 nan 8.360 nan 0.000 0.444 135 P HA 0.032 nan 4.420 nan 0.000 0.225 135 P C -0.591 176.571 177.300 -0.230 0.000 1.813 135 P CA 0.005 62.908 63.100 -0.329 0.000 1.013 135 P CB -0.401 31.102 31.700 -0.329 0.000 1.961 136 T N -2.614 111.849 114.554 -0.152 0.000 2.906 136 T HA 0.339 4.687 4.350 -0.002 0.000 0.295 136 T C 0.756 175.391 174.700 -0.109 0.000 1.075 136 T CA -0.590 61.420 62.100 -0.150 0.000 1.005 136 T CB 0.848 69.683 68.868 -0.055 0.000 1.136 136 T HN -0.115 nan 8.240 nan 0.000 0.498 137 Y N 0.632 120.950 120.300 0.031 0.000 2.207 137 Y HA -0.006 4.543 4.550 -0.002 0.000 0.287 137 Y C 3.214 179.161 175.900 0.077 0.000 1.156 137 Y CA 2.318 60.457 58.100 0.064 0.000 1.182 137 Y CB -1.038 37.451 38.460 0.048 0.000 0.979 137 Y HN 0.955 nan 8.280 nan 0.000 0.521 138 E N -0.029 120.281 120.200 0.182 0.000 2.077 138 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 138 E C 1.724 178.385 176.600 0.102 0.000 0.989 138 E CA 1.769 58.240 56.400 0.119 0.000 0.800 138 E CB -0.680 29.066 29.700 0.076 0.000 0.746 138 E HN 0.482 nan 8.360 nan 0.000 0.452 139 D N -1.926 118.529 120.400 0.093 0.000 2.338 139 D HA 0.042 4.680 4.640 -0.002 0.000 0.208 139 D C -0.297 176.105 176.300 0.171 0.000 0.997 139 D CA -0.287 53.765 54.000 0.085 0.000 0.880 139 D CB 0.002 40.815 40.800 0.021 0.000 0.980 139 D HN 0.273 nan 8.370 nan 0.000 0.509 140 F N 2.156 122.093 119.950 -0.021 0.000 2.351 140 F HA 0.272 4.798 4.527 -0.002 0.000 0.362 140 F C -0.466 175.416 175.800 0.137 0.000 1.131 140 F CA -1.752 56.234 58.000 -0.024 0.000 1.187 140 F CB -0.190 38.693 39.000 -0.195 0.000 1.434 140 F HN -0.263 nan 8.300 nan 0.000 0.553 141 D N 3.956 124.498 120.400 0.237 0.000 2.339 141 D HA 0.008 4.646 4.640 -0.002 0.000 0.256 141 D C 1.229 177.480 176.300 -0.081 0.000 1.214 141 D CA 0.327 54.365 54.000 0.063 0.000 0.877 141 D CB 0.733 41.589 40.800 0.092 0.000 1.111 141 D HN 0.746 nan 8.370 nan 0.000 0.478 142 E N 3.299 123.292 120.200 -0.346 0.000 2.118 142 E HA -0.256 4.092 4.350 -0.002 0.000 0.195 142 E C 1.152 177.719 176.600 -0.054 0.000 0.992 142 E CA 1.181 57.342 56.400 -0.398 0.000 0.804 142 E CB 0.285 29.568 29.700 -0.695 0.000 0.741 142 E HN 0.488 nan 8.360 nan 0.000 0.458 143 K N 0.092 120.468 120.400 -0.040 0.000 2.025 143 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 143 K C 2.248 178.879 176.600 0.052 0.000 1.049 143 K CA 1.093 57.382 56.287 0.004 0.000 0.933 143 K CB -0.253 32.245 32.500 -0.005 0.000 0.714 143 K HN 0.110 nan 8.250 nan 0.000 0.438 144 L N 0.978 122.254 121.223 0.088 0.000 2.012 144 L HA -0.162 4.176 4.340 -0.002 0.000 0.210 144 L C 2.111 179.091 176.870 0.184 0.000 1.073 144 L CA 1.510 56.425 54.840 0.124 0.000 0.748 144 L CB -0.634 41.512 42.059 0.145 0.000 0.891 144 L HN 0.081 nan 8.230 nan 0.000 0.431 145 F N 0.708 120.694 119.950 0.059 0.000 2.065 145 F HA -0.297 4.229 4.527 -0.002 0.000 0.298 145 F C 2.821 178.641 175.800 0.034 0.000 1.112 145 F CA 2.328 60.380 58.000 0.087 0.000 1.212 145 F CB -0.553 38.501 39.000 0.089 0.000 0.975 145 F HN 0.143 nan 8.300 nan 0.000 0.476 146 R N 0.105 120.596 120.500 -0.014 0.000 2.091 146 R HA -0.171 4.168 4.340 -0.002 0.000 0.238 146 R C 2.155 178.402 176.300 -0.088 0.000 1.136 146 R CA 1.813 57.839 56.100 -0.124 0.000 0.959 146 R CB -0.298 29.980 30.300 -0.037 0.000 0.856 146 R HN 0.226 nan 8.270 nan 0.000 0.437 147 E N 0.754 120.943 120.200 -0.020 0.000 2.106 147 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 147 E C 1.845 178.451 176.600 0.010 0.000 0.984 147 E CA 1.158 57.558 56.400 0.001 0.000 0.806 147 E CB -0.040 29.674 29.700 0.023 0.000 0.750 147 E HN 0.402 nan 8.360 nan 0.000 0.458 148 K N 0.457 120.867 120.400 0.018 0.000 2.057 148 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 148 K C 2.363 178.998 176.600 0.057 0.000 1.049 148 K CA 0.851 57.174 56.287 0.060 0.000 0.931 148 K CB -0.213 32.332 32.500 0.074 0.000 0.714 148 K HN 0.098 nan 8.250 nan 0.000 0.440 149 L N 0.253 121.412 121.223 -0.106 0.000 2.046 149 L HA -0.202 4.136 4.340 -0.002 0.000 0.208 149 L C 2.762 179.625 176.870 -0.011 0.000 1.077 149 L CA 1.085 55.868 54.840 -0.095 0.000 0.747 149 L CB -0.549 41.322 42.059 -0.312 0.000 0.896 149 L HN 0.089 nan 8.230 nan 0.000 0.432 150 R N 0.801 121.284 120.500 -0.029 0.000 2.105 150 R HA -0.131 4.208 4.340 -0.002 0.000 0.239 150 R C 2.049 178.359 176.300 0.015 0.000 1.135 150 R CA 1.541 57.636 56.100 -0.008 0.000 0.967 150 R CB -0.611 29.682 30.300 -0.013 0.000 0.861 150 R HN 0.469 nan 8.270 nan 0.000 0.442 151 K N -0.028 120.393 120.400 0.034 0.000 2.459 151 K HA 0.163 4.482 4.320 -0.002 0.000 0.193 151 K C 0.675 177.298 176.600 0.039 0.000 1.030 151 K CA 0.520 56.829 56.287 0.037 0.000 1.026 151 K CB 0.190 32.718 32.500 0.047 0.000 0.809 151 K HN 0.200 nan 8.250 nan 0.000 0.504 152 S N 0.148 115.885 115.700 0.062 0.000 2.537 152 S HA 0.168 4.637 4.470 -0.002 0.000 0.301 152 S C 0.685 175.294 174.600 0.014 0.000 1.092 152 S CA -0.776 57.443 58.200 0.032 0.000 1.048 152 S CB 1.440 64.690 63.200 0.083 0.000 1.053 152 S HN 0.259 nan 8.310 nan 0.000 0.501 153 T N 0.583 115.122 114.554 -0.024 0.000 3.092 153 T HA 0.352 4.700 4.350 -0.002 0.000 0.258 153 T C 0.312 174.998 174.700 -0.024 0.000 1.031 153 T CA -0.277 61.814 62.100 -0.015 0.000 0.925 153 T CB -0.244 68.613 68.868 -0.019 0.000 1.036 153 T HN 0.493 nan 8.240 nan 0.000 0.544 154 K N 1.957 122.319 120.400 -0.063 0.000 2.440 154 K HA 0.185 4.504 4.320 -0.002 0.000 0.270 154 K C 0.113 176.735 176.600 0.036 0.000 0.980 154 K CA 0.088 56.335 56.287 -0.067 0.000 0.953 154 K CB 0.512 32.864 32.500 -0.246 0.000 0.925 154 K HN 0.304 nan 8.250 nan 0.000 0.497 155 K N 1.748 122.174 120.400 0.043 0.000 2.326 155 K HA -0.010 4.309 4.320 -0.002 0.000 0.275 155 K C 1.212 177.891 176.600 0.132 0.000 1.018 155 K CA -0.296 56.035 56.287 0.074 0.000 0.962 155 K CB 0.564 33.097 32.500 0.054 0.000 0.953 155 K HN 0.432 nan 8.250 nan 0.000 0.475 156 I N 3.353 124.000 120.570 0.129 0.000 2.226 156 I HA -0.258 3.910 4.170 -0.002 0.000 0.245 156 I C 2.227 178.436 176.117 0.153 0.000 1.100 156 I CA 1.775 63.166 61.300 0.151 0.000 1.374 156 I CB -0.180 37.888 38.000 0.113 0.000 1.057 156 I HN 0.654 nan 8.210 nan 0.000 0.413 157 K N 0.942 121.408 120.400 0.110 0.000 1.991 157 K HA -0.121 4.198 4.320 -0.002 0.000 0.212 157 K C -0.614 176.060 176.600 0.123 0.000 1.049 157 K CA 2.089 58.437 56.287 0.102 0.000 0.932 157 K CB -1.281 31.255 32.500 0.059 0.000 0.717 157 K HN 0.255 nan 8.250 nan 0.000 0.441 158 P HA -0.200 nan 4.420 nan 0.000 0.216 158 P C 1.204 178.620 177.300 0.193 0.000 1.150 158 P CA 1.182 64.353 63.100 0.118 0.000 0.837 158 P CB -0.208 31.537 31.700 0.075 0.000 0.786 159 Y N 0.940 121.274 120.300 0.056 0.000 2.181 159 Y HA -0.109 4.440 4.550 -0.003 0.000 0.288 159 Y C 2.356 178.310 175.900 0.090 0.000 1.146 159 Y CA 0.775 58.914 58.100 0.065 0.000 1.164 159 Y CB -1.332 37.162 38.460 0.058 0.000 0.982 159 Y HN -0.192 nan 8.280 nan 0.000 0.515 160 L N -0.714 120.632 121.223 0.206 0.000 2.083 160 L HA -0.260 4.079 4.340 -0.002 0.000 0.209 160 L C 2.429 179.366 176.870 0.112 0.000 1.083 160 L CA 1.061 55.973 54.840 0.120 0.000 0.752 160 L CB -0.627 41.508 42.059 0.126 0.000 0.899 160 L HN 0.177 nan 8.230 nan 0.000 0.433 161 L N -0.602 120.698 121.223 0.129 0.000 2.362 161 L HA -0.157 4.181 4.340 -0.002 0.000 0.219 161 L C 2.289 179.227 176.870 0.114 0.000 1.134 161 L CA 0.727 55.632 54.840 0.109 0.000 0.807 161 L CB -0.374 41.745 42.059 0.101 0.000 0.927 161 L HN 0.307 nan 8.230 nan 0.000 0.447 162 E N -0.305 119.985 120.200 0.150 0.000 2.265 162 E HA -0.214 4.134 4.350 -0.002 0.000 0.196 162 E C 0.542 177.220 176.600 0.130 0.000 0.996 162 E CA 0.366 56.857 56.400 0.152 0.000 0.832 162 E CB 0.173 30.010 29.700 0.228 0.000 0.756 162 E HN 0.369 nan 8.360 nan 0.000 0.491 163 Q N -1.933 117.929 119.800 0.105 0.000 2.342 163 Q HA -0.192 4.146 4.340 -0.002 0.000 0.196 163 Q C 1.429 177.464 176.000 0.058 0.000 0.629 163 Q CA 1.756 57.604 55.803 0.075 0.000 1.365 163 Q CB -2.520 26.292 28.738 0.124 0.000 1.406 163 Q HN 0.556 nan 8.270 nan 0.000 0.840 164 T N -2.867 111.741 114.554 0.090 0.000 3.031 164 T HA 0.212 4.561 4.350 -0.002 0.000 0.254 164 T C 1.938 176.675 174.700 0.062 0.000 1.060 164 T CA 0.709 62.870 62.100 0.102 0.000 1.135 164 T CB -0.165 68.814 68.868 0.184 0.000 0.896 164 T HN 0.258 nan 8.240 nan 0.000 0.472 165 L N 0.526 121.756 121.223 0.012 0.000 2.179 165 L HA 0.393 4.732 4.340 -0.002 0.000 0.208 165 L C 0.749 177.573 176.870 -0.075 0.000 1.096 165 L CA 0.214 55.077 54.840 0.038 0.000 0.779 165 L CB 0.205 42.292 42.059 0.047 0.000 0.922 165 L HN 0.243 nan 8.230 nan 0.000 0.443 166 V N -0.952 118.817 119.914 -0.242 0.000 3.036 166 V HA 0.635 4.753 4.120 -0.002 0.000 0.280 166 V C -1.544 174.368 176.094 -0.303 0.000 1.497 166 V CA -0.760 61.213 62.300 -0.545 0.000 0.982 166 V CB 1.911 33.011 31.823 -1.206 0.000 1.171 166 V HN -0.036 nan 8.190 nan 0.000 0.444 167 A N 3.529 126.186 122.820 -0.271 0.000 2.301 167 A HA 0.856 5.174 4.320 -0.002 0.000 0.312 167 A C 1.150 178.650 177.584 -0.139 0.000 1.182 167 A CA 0.477 52.434 52.037 -0.133 0.000 0.826 167 A CB 1.052 19.995 19.000 -0.096 0.000 1.134 167 A HN 2.650 nan 8.150 nan 0.000 0.501 168 G N 0.876 109.643 108.800 -0.055 0.000 2.336 168 G HA2 -0.125 3.833 3.960 -0.002 0.000 0.194 168 G HA3 -0.125 3.833 3.960 -0.002 0.000 0.194 168 G C 0.029 174.930 174.900 0.001 0.000 0.999 168 G CA -0.135 44.940 45.100 -0.042 0.000 0.669 168 G HN 0.727 nan 8.290 nan 0.000 0.482 169 L N 1.816 123.041 121.223 0.003 0.000 2.367 169 L HA 0.603 4.941 4.340 -0.002 0.000 0.275 169 L C 1.284 178.206 176.870 0.088 0.000 1.129 169 L CA 0.320 55.202 54.840 0.070 0.000 0.839 169 L CB 1.080 43.172 42.059 0.055 0.000 1.133 169 L HN 0.286 nan 8.230 nan 0.000 0.453 170 G N 0.929 109.791 108.800 0.104 0.000 3.107 170 G HA2 0.113 4.071 3.960 -0.002 0.000 0.232 170 G HA3 0.113 4.071 3.960 -0.002 0.000 0.232 170 G C 0.433 175.343 174.900 0.017 0.000 1.339 170 G CA -0.450 44.683 45.100 0.056 0.000 1.033 170 G HN 0.544 nan 8.290 nan 0.000 0.567 171 N N -0.894 117.801 118.700 -0.007 0.000 2.149 171 N HA -0.086 4.652 4.740 -0.002 0.000 0.188 171 N C 2.206 177.669 175.510 -0.078 0.000 1.019 171 N CA 1.156 54.223 53.050 0.029 0.000 0.857 171 N CB -0.181 38.375 38.487 0.115 0.000 0.997 171 N HN 0.479 nan 8.380 nan 0.000 0.426 172 I N -0.961 119.341 120.570 -0.447 0.000 2.133 172 I HA -0.268 3.901 4.170 -0.002 0.000 0.238 172 I C 1.367 177.226 176.117 -0.429 0.000 1.074 172 I CA 1.077 61.897 61.300 -0.800 0.000 1.342 172 I CB -0.393 36.855 38.000 -1.254 0.000 1.053 172 I HN 0.135 nan 8.210 nan 0.000 0.404 173 Y N -0.267 119.973 120.300 -0.101 0.000 2.395 173 Y HA -0.088 4.460 4.550 -0.003 0.000 0.293 173 Y C 2.415 178.328 175.900 0.022 0.000 1.123 173 Y CA 0.576 58.655 58.100 -0.035 0.000 1.227 173 Y CB -0.800 37.630 38.460 -0.049 0.000 1.012 173 Y HN -0.060 nan 8.280 nan 0.000 0.552 174 V N 0.152 120.151 119.914 0.142 0.000 2.358 174 V HA -0.257 3.861 4.120 -0.002 0.000 0.246 174 V C 1.676 177.867 176.094 0.163 0.000 1.047 174 V CA 2.362 64.747 62.300 0.141 0.000 1.035 174 V CB -0.284 31.610 31.823 0.118 0.000 0.658 174 V HN 0.281 nan 8.190 nan 0.000 0.452 175 D N -0.410 120.094 120.400 0.173 0.000 2.097 175 D HA -0.133 4.505 4.640 -0.002 0.000 0.195 175 D C 2.296 178.741 176.300 0.242 0.000 0.989 175 D CA 1.245 55.382 54.000 0.228 0.000 0.827 175 D CB -0.207 40.781 40.800 0.315 0.000 0.966 175 D HN 0.474 nan 8.370 nan 0.000 0.456 176 E N 0.331 120.651 120.200 0.199 0.000 2.077 176 E HA -0.102 4.246 4.350 -0.002 0.000 0.193 176 E C 2.389 179.172 176.600 0.305 0.000 0.989 176 E CA 0.348 56.884 56.400 0.227 0.000 0.800 176 E CB -0.381 29.436 29.700 0.194 0.000 0.746 176 E HN 0.160 nan 8.360 nan 0.000 0.452 177 V N 1.440 121.500 119.914 0.243 0.000 2.358 177 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 177 V C 2.487 178.705 176.094 0.207 0.000 1.047 177 V CA 1.257 63.678 62.300 0.203 0.000 1.035 177 V CB -0.385 31.528 31.823 0.151 0.000 0.658 177 V HN 0.190 nan 8.190 nan 0.000 0.452 178 L N -1.682 119.669 121.223 0.214 0.000 2.093 178 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 178 L C 2.251 179.254 176.870 0.221 0.000 1.085 178 L CA 1.947 56.900 54.840 0.187 0.000 0.755 178 L CB -0.515 41.638 42.059 0.156 0.000 0.904 178 L HN 0.559 nan 8.230 nan 0.000 0.435 179 W N 0.695 122.062 121.300 0.111 0.000 2.355 179 W HA -0.243 4.416 4.660 -0.002 0.000 0.309 179 W C 2.291 178.866 176.519 0.092 0.000 1.206 179 W CA 1.250 58.662 57.345 0.111 0.000 1.284 179 W CB -0.117 29.411 29.460 0.112 0.000 1.145 179 W HN 0.028 nan 8.180 nan 0.000 0.502 180 L N 1.730 123.123 121.223 0.283 0.000 2.017 180 L HA -0.011 4.327 4.340 -0.002 0.000 0.208 180 L C 2.315 179.131 176.870 -0.090 0.000 1.073 180 L CA 2.713 57.583 54.840 0.050 0.000 0.745 180 L CB -1.349 40.849 42.059 0.232 0.000 0.894 180 L HN 0.069 nan 8.230 nan 0.000 0.432 181 A N -1.286 121.538 122.820 0.006 0.000 2.235 181 A HA -0.010 4.309 4.320 -0.002 0.000 0.208 181 A C 1.050 178.619 177.584 -0.026 0.000 1.172 181 A CA 0.418 52.458 52.037 0.004 0.000 0.786 181 A CB -0.559 18.482 19.000 0.068 0.000 0.804 181 A HN 0.524 nan 8.150 nan 0.000 0.479 182 K N -1.236 119.111 120.400 -0.088 0.000 3.096 182 K HA -0.162 4.156 4.320 -0.002 0.000 0.266 182 K C -0.870 175.742 176.600 0.021 0.000 1.043 182 K CA 0.889 57.129 56.287 -0.079 0.000 0.758 182 K CB -1.796 30.640 32.500 -0.106 0.000 1.260 182 K HN 0.591 nan 8.250 nan 0.000 0.481 183 I N 0.543 121.151 120.570 0.063 0.000 2.465 183 I HA 0.170 4.339 4.170 -0.002 0.000 0.291 183 I C 0.608 176.797 176.117 0.118 0.000 1.014 183 I CA -1.004 60.353 61.300 0.096 0.000 1.093 183 I CB 1.442 39.497 38.000 0.093 0.000 1.267 183 I HN 0.145 nan 8.210 nan 0.000 0.431 184 H N 8.156 127.251 119.070 0.042 0.000 2.764 184 H HA 0.154 4.708 4.556 -0.002 0.000 0.341 184 H C -1.730 173.576 175.328 -0.036 0.000 1.072 184 H CA -1.274 54.767 56.048 -0.013 0.000 1.444 184 H CB 1.832 31.563 29.762 -0.051 0.000 1.458 184 H HN 0.349 nan 8.280 nan 0.000 0.572 185 P HA -0.101 nan 4.420 nan 0.000 0.225 185 P C 0.332 177.628 177.300 -0.006 0.000 1.148 185 P CA 1.133 64.140 63.100 -0.156 0.000 0.779 185 P CB 0.300 31.849 31.700 -0.252 0.000 0.780 186 E N -0.552 119.748 120.200 0.168 0.000 2.474 186 E HA 0.028 4.376 4.350 -0.002 0.000 0.195 186 E C 0.528 177.203 176.600 0.124 0.000 1.039 186 E CA -0.296 56.200 56.400 0.160 0.000 0.881 186 E CB -0.040 29.758 29.700 0.163 0.000 0.970 186 E HN 0.033 nan 8.360 nan 0.000 0.486 187 K N 2.722 123.208 120.400 0.143 0.000 2.453 187 K HA -0.052 4.266 4.320 -0.002 0.000 0.280 187 K C -0.454 176.184 176.600 0.064 0.000 1.045 187 K CA 0.369 56.706 56.287 0.082 0.000 1.059 187 K CB 0.194 32.749 32.500 0.092 0.000 0.901 187 K HN -0.045 nan 8.250 nan 0.000 0.475 188 E N 2.588 122.813 120.200 0.041 0.000 2.376 188 E HA -0.050 4.299 4.350 -0.002 0.000 0.266 188 E C 0.809 177.436 176.600 0.044 0.000 1.009 188 E CA 0.364 56.788 56.400 0.039 0.000 0.902 188 E CB 0.649 30.360 29.700 0.019 0.000 0.972 188 E HN 0.832 nan 8.360 nan 0.000 0.439 189 T N 0.249 114.843 114.554 0.067 0.000 2.881 189 T HA -0.195 4.154 4.350 -0.002 0.000 0.270 189 T C 1.285 175.998 174.700 0.021 0.000 1.068 189 T CA 1.273 63.408 62.100 0.057 0.000 1.131 189 T CB -0.155 68.784 68.868 0.118 0.000 0.871 189 T HN 0.466 nan 8.240 nan 0.000 0.479 190 N N 0.726 119.441 118.700 0.025 0.000 2.571 190 N HA -0.028 4.710 4.740 -0.002 0.000 0.189 190 N C 1.574 177.086 175.510 0.004 0.000 1.154 190 N CA 0.600 53.656 53.050 0.010 0.000 0.907 190 N CB -0.405 38.089 38.487 0.011 0.000 0.977 190 N HN 0.341 nan 8.380 nan 0.000 0.449 191 Q N 0.091 119.896 119.800 0.008 0.000 2.408 191 Q HA 0.349 4.688 4.340 -0.002 0.000 0.205 191 Q C -0.070 175.934 176.000 0.007 0.000 0.919 191 Q CA 0.011 55.818 55.803 0.007 0.000 0.932 191 Q CB 0.136 28.879 28.738 0.009 0.000 1.058 191 Q HN 0.420 nan 8.270 nan 0.000 0.517 192 L N 2.111 123.337 121.223 0.004 0.000 2.410 192 L HA 0.195 4.533 4.340 -0.002 0.000 0.273 192 L C 0.566 177.436 176.870 -0.000 0.000 1.152 192 L CA -0.464 54.378 54.840 0.004 0.000 0.855 192 L CB 0.220 42.274 42.059 -0.008 0.000 1.129 192 L HN 0.207 nan 8.230 nan 0.000 0.463 193 I N -0.681 119.895 120.570 0.010 0.000 2.834 193 I HA 0.175 4.343 4.170 -0.002 0.000 0.305 193 I C 1.165 177.292 176.117 0.016 0.000 1.008 193 I CA -0.568 60.738 61.300 0.009 0.000 1.273 193 I CB 0.834 38.841 38.000 0.012 0.000 1.432 193 I HN 0.726 nan 8.210 nan 0.000 0.557 194 E N 1.875 122.082 120.200 0.011 0.000 2.097 194 E HA -0.257 4.092 4.350 -0.002 0.000 0.196 194 E C 1.998 178.630 176.600 0.054 0.000 1.000 194 E CA 2.358 58.769 56.400 0.017 0.000 0.804 194 E CB 0.050 29.748 29.700 -0.003 0.000 0.740 194 E HN 0.899 nan 8.360 nan 0.000 0.454 195 S N -0.517 115.215 115.700 0.053 0.000 2.402 195 S HA -0.074 4.394 4.470 -0.002 0.000 0.229 195 S C 2.145 176.816 174.600 0.118 0.000 1.021 195 S CA 1.171 59.426 58.200 0.091 0.000 0.974 195 S CB -0.055 63.180 63.200 0.059 0.000 0.800 195 S HN 0.125 nan 8.310 nan 0.000 0.484 196 S N 2.045 117.794 115.700 0.081 0.000 2.383 196 S HA 0.152 4.620 4.470 -0.002 0.000 0.227 196 S C 1.766 176.431 174.600 0.110 0.000 1.026 196 S CA 1.215 59.463 58.200 0.079 0.000 0.981 196 S CB -0.497 62.737 63.200 0.056 0.000 0.818 196 S HN 0.517 nan 8.310 nan 0.000 0.472 197 I N 0.847 121.480 120.570 0.105 0.000 2.226 197 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 197 I C 2.483 178.749 176.117 0.249 0.000 1.100 197 I CA 1.485 62.869 61.300 0.141 0.000 1.374 197 I CB -0.415 37.604 38.000 0.031 0.000 1.057 197 I HN 0.311 nan 8.210 nan 0.000 0.413 198 H N 1.103 120.233 119.070 0.100 0.000 2.319 198 H HA -0.232 4.323 4.556 -0.002 0.000 0.299 198 H C 1.919 177.333 175.328 0.144 0.000 1.092 198 H CA 1.950 58.054 56.048 0.092 0.000 1.302 198 H CB -0.212 29.573 29.762 0.037 0.000 1.373 198 H HN 0.171 nan 8.280 nan 0.000 0.497 199 L N -0.205 121.025 121.223 0.012 0.000 2.056 199 L HA -0.058 4.280 4.340 -0.002 0.000 0.207 199 L C 2.273 179.152 176.870 0.016 0.000 1.078 199 L CA 1.459 56.273 54.840 -0.043 0.000 0.749 199 L CB -1.052 41.024 42.059 0.027 0.000 0.901 199 L HN 0.434 nan 8.230 nan 0.000 0.433 200 L N -0.503 120.788 121.223 0.114 0.000 1.989 200 L HA -0.264 4.075 4.340 -0.002 0.000 0.211 200 L C 2.700 179.663 176.870 0.154 0.000 1.071 200 L CA 2.342 57.292 54.840 0.182 0.000 0.749 200 L CB -1.276 40.965 42.059 0.305 0.000 0.890 200 L HN 0.575 nan 8.230 nan 0.000 0.431 201 H N -0.498 118.607 119.070 0.058 0.000 2.289 201 H HA -0.203 4.351 4.556 -0.002 0.000 0.296 201 H C 1.659 176.859 175.328 -0.214 0.000 1.091 201 H CA 2.393 58.281 56.048 -0.266 0.000 1.274 201 H CB -0.126 29.412 29.762 -0.374 0.000 1.364 201 H HN 0.409 nan 8.280 nan 0.000 0.490 202 D N -0.114 120.212 120.400 -0.124 0.000 2.144 202 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 202 D C 2.474 178.706 176.300 -0.113 0.000 0.978 202 D CA 1.134 55.066 54.000 -0.114 0.000 0.833 202 D CB -0.237 40.540 40.800 -0.039 0.000 0.961 202 D HN 0.289 nan 8.370 nan 0.000 0.470 203 S N 0.108 115.772 115.700 -0.060 0.000 2.383 203 S HA -0.045 4.423 4.470 -0.002 0.000 0.227 203 S C 2.128 176.708 174.600 -0.034 0.000 1.026 203 S CA 0.310 58.503 58.200 -0.012 0.000 0.981 203 S CB -0.059 63.162 63.200 0.036 0.000 0.818 203 S HN 0.248 nan 8.310 nan 0.000 0.472 204 I N 1.411 121.946 120.570 -0.058 0.000 2.127 204 I HA -0.229 3.939 4.170 -0.002 0.000 0.241 204 I C 2.045 178.058 176.117 -0.173 0.000 1.075 204 I CA 1.393 62.641 61.300 -0.086 0.000 1.334 204 I CB -0.401 37.562 38.000 -0.061 0.000 1.040 204 I HN 0.246 nan 8.210 nan 0.000 0.405 205 I N 0.137 120.549 120.570 -0.263 0.000 2.179 205 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 205 I C 2.577 178.551 176.117 -0.238 0.000 1.088 205 I CA 1.217 62.304 61.300 -0.356 0.000 1.357 205 I CB -0.460 37.102 38.000 -0.729 0.000 1.051 205 I HN 0.222 nan 8.210 nan 0.000 0.409 206 E N 0.724 120.832 120.200 -0.153 0.000 2.051 206 E HA -0.181 4.167 4.350 -0.002 0.000 0.192 206 E C 2.352 178.916 176.600 -0.060 0.000 0.991 206 E CA 1.235 57.601 56.400 -0.057 0.000 0.799 206 E CB -0.232 29.475 29.700 0.011 0.000 0.748 206 E HN 0.412 nan 8.360 nan 0.000 0.449 207 I N 0.999 121.534 120.570 -0.059 0.000 2.179 207 I HA -0.239 3.929 4.170 -0.002 0.000 0.242 207 I C 2.537 178.534 176.117 -0.200 0.000 1.088 207 I CA 1.031 62.295 61.300 -0.059 0.000 1.357 207 I CB -0.825 37.182 38.000 0.012 0.000 1.051 207 I HN 0.100 nan 8.210 nan 0.000 0.409 208 L N -0.234 120.836 121.223 -0.254 0.000 2.109 208 L HA -0.191 4.147 4.340 -0.002 0.000 0.207 208 L C 2.678 179.389 176.870 -0.266 0.000 1.086 208 L CA 0.926 55.546 54.840 -0.366 0.000 0.760 208 L CB -0.542 41.327 42.059 -0.316 0.000 0.910 208 L HN 0.267 nan 8.230 nan 0.000 0.437 209 Q N 0.161 119.850 119.800 -0.185 0.000 2.119 209 Q HA -0.218 4.121 4.340 -0.002 0.000 0.201 209 Q C 2.087 178.030 176.000 -0.095 0.000 0.972 209 Q CA 1.305 57.033 55.803 -0.125 0.000 0.847 209 Q CB -0.223 28.461 28.738 -0.089 0.000 0.903 209 Q HN 0.451 nan 8.270 nan 0.000 0.433 210 K N 0.637 120.987 120.400 -0.083 0.000 2.026 210 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 210 K C 2.044 178.604 176.600 -0.067 0.000 1.048 210 K CA 1.254 57.511 56.287 -0.051 0.000 0.929 210 K CB -0.094 32.393 32.500 -0.021 0.000 0.713 210 K HN 0.107 nan 8.250 nan 0.000 0.439 211 A N 1.472 124.214 122.820 -0.131 0.000 1.908 211 A HA -0.171 4.147 4.320 -0.002 0.000 0.218 211 A C 2.120 179.641 177.584 -0.104 0.000 1.181 211 A CA 1.737 53.691 52.037 -0.139 0.000 0.627 211 A CB -0.646 18.110 19.000 -0.406 0.000 0.818 211 A HN 0.387 nan 8.150 nan 0.000 0.445 212 I N -0.515 119.976 120.570 -0.131 0.000 2.179 212 I HA -0.264 3.904 4.170 -0.002 0.000 0.242 212 I C 2.719 178.803 176.117 -0.055 0.000 1.088 212 I CA 1.861 63.106 61.300 -0.091 0.000 1.357 212 I CB -0.314 37.624 38.000 -0.102 0.000 1.051 212 I HN 0.358 nan 8.210 nan 0.000 0.409 213 K N 1.237 121.607 120.400 -0.049 0.000 2.103 213 K HA -0.083 4.235 4.320 -0.002 0.000 0.207 213 K C 1.650 178.239 176.600 -0.018 0.000 1.048 213 K CA 1.173 57.442 56.287 -0.029 0.000 0.930 213 K CB -0.661 31.825 32.500 -0.022 0.000 0.716 213 K HN 0.461 nan 8.250 nan 0.000 0.444 214 L N -0.297 120.917 121.223 -0.016 0.000 2.612 214 L HA 0.276 4.614 4.340 -0.002 0.000 0.230 214 L C 1.442 178.313 176.870 0.002 0.000 1.140 214 L CA 0.554 55.392 54.840 -0.002 0.000 0.896 214 L CB -0.304 41.759 42.059 0.007 0.000 1.065 214 L HN 0.641 nan 8.230 nan 0.000 0.447 215 G N 0.204 109.000 108.800 -0.006 0.000 2.160 215 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.244 215 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.244 215 G C 0.643 175.552 174.900 0.015 0.000 1.022 215 G CA 0.190 45.291 45.100 0.001 0.000 0.741 215 G HN 0.833 nan 8.290 nan 0.000 0.508 216 G N -1.674 107.138 108.800 0.020 0.000 2.795 216 G HA2 0.247 4.205 3.960 -0.002 0.000 0.664 216 G HA3 0.247 4.205 3.960 -0.002 0.000 0.664 216 G C -0.064 174.887 174.900 0.084 0.000 1.381 216 G CA 0.148 45.285 45.100 0.063 0.000 0.853 216 G HN 1.622 nan 8.290 nan 0.000 0.545 217 S N 0.593 116.368 115.700 0.126 0.000 2.410 217 S HA 0.601 5.069 4.470 -0.002 0.000 0.304 217 S C 0.330 174.942 174.600 0.020 0.000 1.095 217 S CA -0.132 58.104 58.200 0.060 0.000 1.089 217 S CB 1.230 64.435 63.200 0.008 0.000 0.968 217 S HN 0.950 nan 8.310 nan 0.000 0.480 218 S N 3.736 119.444 115.700 0.014 0.000 2.404 218 S HA 0.437 4.906 4.470 -0.002 0.000 0.309 218 S C -0.148 174.450 174.600 -0.003 0.000 1.076 218 S CA -0.525 57.679 58.200 0.007 0.000 1.095 218 S CB -0.005 63.202 63.200 0.012 0.000 0.972 218 S HN 0.577 nan 8.310 nan 0.000 0.484 219 I N 3.375 123.938 120.570 -0.011 0.000 2.355 219 I HA 0.632 4.801 4.170 -0.002 0.000 0.288 219 I C 0.663 176.775 176.117 -0.008 0.000 0.999 219 I CA -0.157 61.137 61.300 -0.010 0.000 1.163 219 I CB 1.022 39.015 38.000 -0.013 0.000 1.316 219 I HN 0.845 nan 8.210 nan 0.000 0.454 224 A N 2.026 124.866 122.820 0.033 0.000 2.564 224 A HA 0.952 5.271 4.320 -0.002 0.000 0.288 224 A C -0.618 177.011 177.584 0.076 0.000 1.164 224 A CA -0.732 51.339 52.037 0.058 0.000 0.712 224 A CB 0.430 19.457 19.000 0.046 0.000 1.303 224 A HN 1.155 nan 8.150 nan 0.000 0.418 225 L N 0.740 122.033 121.223 0.117 0.000 2.514 225 L HA 0.342 4.681 4.340 -0.002 0.000 0.280 225 L C 1.547 178.471 176.870 0.090 0.000 1.223 225 L CA 1.375 56.279 54.840 0.107 0.000 0.864 225 L CB -0.095 42.048 42.059 0.140 0.000 1.118 225 L HN 1.540 nan 8.230 nan 0.000 0.494 226 G N 1.390 110.226 108.800 0.061 0.000 2.153 226 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.252 226 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.252 226 G C 0.779 175.703 174.900 0.039 0.000 0.994 226 G CA 0.558 45.686 45.100 0.048 0.000 0.698 226 G HN 0.818 nan 8.290 nan 0.000 0.521 227 S N -0.876 114.845 115.700 0.035 0.000 2.593 227 S HA 0.201 4.670 4.470 -0.002 0.000 0.217 227 S C 1.705 176.317 174.600 0.019 0.000 0.966 227 S CA 1.283 59.498 58.200 0.025 0.000 0.914 227 S CB 0.085 63.298 63.200 0.022 0.000 0.776 227 S HN 1.299 nan 8.310 nan 0.000 0.523 228 T N -1.108 113.458 114.554 0.019 0.000 3.186 228 T HA 0.451 4.800 4.350 -0.002 0.000 0.257 228 T C 0.872 175.580 174.700 0.013 0.000 1.029 228 T CA -0.081 62.028 62.100 0.014 0.000 0.916 228 T CB -0.141 68.735 68.868 0.013 0.000 1.041 228 T HN 0.351 nan 8.240 nan 0.000 0.562 229 G N 0.859 109.669 108.800 0.017 0.000 2.636 229 G HA2 0.420 4.378 3.960 -0.002 0.000 0.246 229 G HA3 0.420 4.378 3.960 -0.002 0.000 0.246 229 G C 0.508 175.418 174.900 0.016 0.000 1.216 229 G CA -0.676 44.435 45.100 0.019 0.000 0.854 229 G HN 0.212 nan 8.290 nan 0.000 0.572 230 K N 0.855 121.266 120.400 0.018 0.000 2.477 230 K HA 0.096 4.414 4.320 -0.002 0.000 0.208 230 K C 1.787 178.400 176.600 0.023 0.000 1.117 230 K CA -0.384 55.912 56.287 0.016 0.000 1.039 230 K CB 0.451 32.958 32.500 0.011 0.000 0.937 230 K HN 0.474 nan 8.250 nan 0.000 0.570 231 M N 2.592 122.215 119.600 0.038 0.000 2.279 231 M HA -0.153 4.326 4.480 -0.002 0.000 0.264 231 M C 2.008 178.337 176.300 0.048 0.000 1.062 231 M CA 1.677 57.014 55.300 0.062 0.000 1.099 231 M CB -0.053 32.617 32.600 0.117 0.000 1.394 231 M HN 0.087 nan 8.290 nan 0.000 0.426 232 Q N -0.556 119.259 119.800 0.025 0.000 2.234 232 Q HA -0.201 4.138 4.340 -0.002 0.000 0.206 232 Q C 0.899 176.894 176.000 -0.009 0.000 0.980 232 Q CA 1.672 57.474 55.803 -0.003 0.000 0.869 232 Q CB -1.282 27.451 28.738 -0.010 0.000 0.912 232 Q HN 0.535 nan 8.270 nan 0.000 0.436 233 N N 0.822 119.521 118.700 -0.002 0.000 2.515 233 N HA -0.037 4.701 4.740 -0.002 0.000 0.185 233 N C 0.662 176.165 175.510 -0.012 0.000 1.109 233 N CA 0.616 53.661 53.050 -0.009 0.000 0.903 233 N CB 0.267 38.752 38.487 -0.003 0.000 0.969 233 N HN 0.383 nan 8.380 nan 0.000 0.450 234 E N 0.091 120.290 120.200 -0.003 0.000 2.498 234 E HA 0.174 4.522 4.350 -0.002 0.000 0.203 234 E C 0.251 176.835 176.600 -0.026 0.000 1.013 234 E CA -0.191 56.208 56.400 -0.001 0.000 0.927 234 E CB 0.702 30.419 29.700 0.028 0.000 1.012 234 E HN 0.306 nan 8.360 nan 0.000 0.482 235 L N 2.049 123.246 121.223 -0.042 0.000 2.455 235 L HA 0.021 4.359 4.340 -0.002 0.000 0.272 235 L C 1.550 178.309 176.870 -0.184 0.000 1.174 235 L CA 0.088 54.878 54.840 -0.083 0.000 0.869 235 L CB 0.532 42.551 42.059 -0.066 0.000 1.130 235 L HN -0.152 nan 8.230 nan 0.000 0.474 236 Q N 2.589 122.197 119.800 -0.320 0.000 2.396 236 Q HA 0.015 4.353 4.340 -0.002 0.000 0.220 236 Q C 1.388 177.024 176.000 -0.607 0.000 0.900 236 Q CA 0.838 56.267 55.803 -0.622 0.000 0.925 236 Q CB 0.804 28.759 28.738 -1.305 0.000 1.065 236 Q HN 0.841 nan 8.270 nan 0.000 0.535 237 V N -4.531 115.140 119.914 -0.404 0.000 3.229 237 V HA 0.246 4.365 4.120 -0.002 0.000 0.239 237 V C 0.588 176.559 176.094 -0.206 0.000 1.390 237 V CA -0.422 61.718 62.300 -0.265 0.000 1.231 237 V CB -0.455 31.273 31.823 -0.157 0.000 1.025 237 V HN 0.070 nan 8.190 nan 0.000 0.461 238 Y N 3.823 123.937 120.300 -0.310 0.000 2.632 238 Y HA 0.468 5.016 4.550 -0.003 0.000 0.329 238 Y C 1.382 176.921 175.900 -0.602 0.000 1.174 238 Y CA 1.304 59.075 58.100 -0.548 0.000 1.469 238 Y CB 0.400 38.647 38.460 -0.356 0.000 1.242 238 Y HN 0.716 nan 8.280 nan 0.000 0.540 239 G N 4.703 112.522 108.800 -1.635 0.000 2.155 239 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.257 239 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.257 239 G C 0.634 175.309 174.900 -0.375 0.000 0.983 239 G CA 0.400 44.990 45.100 -0.851 0.000 0.676 239 G HN 0.527 nan 8.290 nan 0.000 0.528 240 K N 0.937 121.152 120.400 -0.308 0.000 2.440 240 K HA 0.187 4.505 4.320 -0.002 0.000 0.206 240 K C 0.943 177.490 176.600 -0.089 0.000 1.025 240 K CA 0.151 56.340 56.287 -0.164 0.000 1.135 240 K CB 0.030 32.425 32.500 -0.175 0.000 0.856 240 K HN 0.393 nan 8.250 nan 0.000 0.502 241 T N 0.841 115.377 114.554 -0.030 0.000 2.849 241 T HA 0.138 4.487 4.350 -0.002 0.000 0.289 241 T C 1.364 176.040 174.700 -0.039 0.000 1.010 241 T CA 1.406 63.501 62.100 -0.007 0.000 1.161 241 T CB 0.371 69.251 68.868 0.021 0.000 0.989 241 T HN 0.609 nan 8.240 nan 0.000 0.523 242 G N 2.912 111.684 108.800 -0.048 0.000 2.253 242 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.251 242 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.251 242 G C 0.044 174.918 174.900 -0.043 0.000 0.998 242 G CA 0.144 45.219 45.100 -0.043 0.000 0.621 242 G HN 0.709 nan 8.290 nan 0.000 0.524 243 E N 0.577 120.745 120.200 -0.053 0.000 2.342 243 E HA 0.502 4.851 4.350 -0.002 0.000 0.257 243 E C -0.019 176.552 176.600 -0.048 0.000 1.150 243 E CA -0.598 55.771 56.400 -0.052 0.000 0.926 243 E CB 0.474 30.134 29.700 -0.067 0.000 1.074 243 E HN 0.031 nan 8.360 nan 0.000 0.449 244 K N 0.867 121.246 120.400 -0.035 0.000 2.172 244 K HA 0.151 4.470 4.320 -0.002 0.000 0.276 244 K C -0.310 176.285 176.600 -0.007 0.000 1.013 244 K CA -0.544 55.734 56.287 -0.014 0.000 0.913 244 K CB 1.223 33.724 32.500 0.001 0.000 1.055 244 K HN 0.553 nan 8.250 nan 0.000 0.461 245 C N 3.145 122.466 119.300 0.036 0.000 2.596 245 C HA -0.035 4.423 4.460 -0.002 0.000 0.414 245 C C 2.080 177.157 174.990 0.146 0.000 1.396 245 C CA 0.394 59.486 59.018 0.125 0.000 1.698 245 C CB -0.964 26.928 27.740 0.253 0.000 2.572 245 C HN 0.911 nan 8.230 nan 0.000 0.604 246 S N 4.869 120.668 115.700 0.165 0.000 2.481 246 S HA -0.067 4.402 4.470 -0.002 0.000 0.231 246 S C 1.806 176.541 174.600 0.225 0.000 0.996 246 S CA 0.807 59.103 58.200 0.160 0.000 0.942 246 S CB -0.231 63.036 63.200 0.110 0.000 0.768 246 S HN 0.921 nan 8.310 nan 0.000 0.520 247 R N 0.105 120.803 120.500 0.330 0.000 2.075 247 R HA 0.123 4.462 4.340 -0.002 0.000 0.220 247 R C 2.446 178.819 176.300 0.121 0.000 1.118 247 R CA 1.418 57.638 56.100 0.199 0.000 0.986 247 R CB -0.311 30.063 30.300 0.123 0.000 0.884 247 R HN 0.722 nan 8.270 nan 0.000 0.439 248 C N -3.063 116.315 119.300 0.130 0.000 3.403 248 C HA 0.514 4.972 4.460 -0.002 0.000 0.317 248 C C 1.503 176.534 174.990 0.069 0.000 1.346 248 C CA 0.118 59.184 59.018 0.081 0.000 1.743 248 C CB 0.558 28.340 27.740 0.069 0.000 2.308 248 C HN 0.638 nan 8.230 nan 0.000 0.675 249 G N 1.379 110.226 108.800 0.079 0.000 2.179 249 G HA2 0.045 4.003 3.960 -0.002 0.000 0.260 249 G HA3 0.045 4.003 3.960 -0.002 0.000 0.260 249 G C 0.383 175.307 174.900 0.039 0.000 0.977 249 G CA 0.439 45.570 45.100 0.052 0.000 0.641 249 G HN 1.613 nan 8.290 nan 0.000 0.533 250 A N 0.017 122.865 122.820 0.045 0.000 2.406 250 A HA 0.565 4.883 4.320 -0.002 0.000 0.243 250 A C 0.532 178.118 177.584 0.003 0.000 1.082 250 A CA 0.168 52.218 52.037 0.022 0.000 0.786 250 A CB 0.274 19.287 19.000 0.023 0.000 1.029 250 A HN 0.482 nan 8.150 nan 0.000 0.495 251 E N 0.897 121.083 120.200 -0.024 0.000 2.324 251 E HA 0.116 4.465 4.350 -0.002 0.000 0.271 251 E C -0.266 176.278 176.600 -0.094 0.000 1.028 251 E CA -0.314 56.057 56.400 -0.048 0.000 0.890 251 E CB 0.389 30.060 29.700 -0.049 0.000 1.004 251 E HN 0.391 nan 8.360 nan 0.000 0.431 252 I N 4.060 124.574 120.570 -0.094 0.000 2.683 252 I HA -0.101 4.068 4.170 -0.002 0.000 0.286 252 I C 0.721 176.729 176.117 -0.182 0.000 1.175 252 I CA 0.648 61.863 61.300 -0.142 0.000 1.429 252 I CB -0.123 37.820 38.000 -0.096 0.000 1.371 252 I HN 0.388 nan 8.210 nan 0.000 0.569 253 Q N 5.636 125.226 119.800 -0.351 0.000 2.248 253 Q HA 0.470 4.809 4.340 -0.002 0.000 0.263 253 Q C -0.388 175.531 176.000 -0.135 0.000 1.007 253 Q CA -0.846 54.785 55.803 -0.287 0.000 0.877 253 Q CB 2.675 31.149 28.738 -0.441 0.000 1.315 253 Q HN 0.440 nan 8.270 nan 0.000 0.454 254 K N 2.100 122.481 120.400 -0.033 0.000 2.376 254 K HA 0.574 4.892 4.320 -0.002 0.000 0.257 254 K C -0.651 175.973 176.600 0.040 0.000 0.939 254 K CA -0.334 55.917 56.287 -0.060 0.000 0.809 254 K CB 0.840 33.231 32.500 -0.182 0.000 1.121 254 K HN 0.692 nan 8.250 nan 0.000 0.425 255 I N -0.863 119.751 120.570 0.074 0.000 3.294 255 I HA 0.561 4.730 4.170 -0.002 0.000 0.311 255 I C -1.226 174.880 176.117 -0.019 0.000 1.111 255 I CA -1.228 60.109 61.300 0.061 0.000 0.976 255 I CB 1.883 39.954 38.000 0.119 0.000 1.260 255 I HN 0.409 nan 8.210 nan 0.000 0.474 256 K N 1.730 122.126 120.400 -0.007 0.000 2.274 256 K HA 0.677 4.996 4.320 -0.002 0.000 0.262 256 K C -1.808 174.786 176.600 -0.010 0.000 0.961 256 K CA -0.576 55.704 56.287 -0.013 0.000 0.833 256 K CB 1.874 34.372 32.500 -0.003 0.000 1.102 256 K HN 0.583 nan 8.250 nan 0.000 0.436 257 V N 3.320 123.227 119.914 -0.012 0.000 2.443 257 V HA 0.378 4.496 4.120 -0.002 0.000 0.293 257 V C -0.014 176.086 176.094 0.010 0.000 1.021 257 V CA -0.472 61.824 62.300 -0.007 0.000 0.848 257 V CB 1.109 32.917 31.823 -0.025 0.000 0.998 257 V HN 1.026 nan 8.190 nan 0.000 0.424 258 A N 4.122 126.949 122.820 0.011 0.000 2.640 258 A HA 0.026 4.344 4.320 -0.002 0.000 0.300 258 A C 1.772 179.367 177.584 0.019 0.000 1.499 258 A CA 1.446 53.492 52.037 0.015 0.000 0.759 258 A CB -1.498 17.515 19.000 0.021 0.000 1.048 258 A HN 2.665 nan 8.150 nan 0.000 0.450 259 G N -2.200 106.609 108.800 0.016 0.000 2.184 259 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.264 259 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.264 259 G C 0.137 175.054 174.900 0.028 0.000 0.975 259 G CA 0.847 45.959 45.100 0.020 0.000 0.642 259 G HN 1.253 nan 8.290 nan 0.000 0.536 260 R N 0.459 120.978 120.500 0.030 0.000 2.589 260 R HA 0.607 4.946 4.340 -0.002 0.000 0.293 260 R C 0.706 177.021 176.300 0.025 0.000 0.963 260 R CA -0.335 55.792 56.100 0.046 0.000 0.905 260 R CB 1.013 31.353 30.300 0.067 0.000 1.144 260 R HN 0.445 nan 8.270 nan 0.000 0.459 261 G N 1.063 109.880 108.800 0.029 0.000 2.340 261 G HA2 0.238 4.197 3.960 -0.002 0.000 0.245 261 G HA3 0.238 4.197 3.960 -0.002 0.000 0.245 261 G C -0.651 174.190 174.900 -0.099 0.000 1.294 261 G CA 0.298 45.364 45.100 -0.057 0.000 0.896 261 G HN 0.371 nan 8.290 nan 0.000 0.522 262 T N 2.195 116.591 114.554 -0.262 0.000 2.937 262 T HA 0.379 4.727 4.350 -0.002 0.000 0.297 262 T C -1.028 173.564 174.700 -0.181 0.000 0.991 262 T CA -0.506 61.520 62.100 -0.125 0.000 0.990 262 T CB 1.108 69.945 68.868 -0.051 0.000 0.991 262 T HN 0.617 nan 8.240 nan 0.000 0.440 263 H N 2.946 122.114 119.070 0.163 0.000 2.481 263 H HA 0.702 5.257 4.556 -0.003 0.000 0.333 263 H C -0.469 175.030 175.328 0.286 0.000 1.066 263 H CA -0.759 55.380 56.048 0.152 0.000 1.209 263 H CB 0.780 30.538 29.762 -0.007 0.000 1.445 263 H HN 0.636 nan 8.280 nan 0.000 0.488 264 F N -0.368 119.646 119.950 0.106 0.000 2.686 264 F HA 0.464 4.990 4.527 -0.003 0.000 0.311 264 F C -1.315 174.590 175.800 0.175 0.000 1.128 264 F CA -1.826 56.258 58.000 0.140 0.000 0.946 264 F CB 0.527 39.544 39.000 0.027 0.000 1.336 264 F HN 0.640 nan 8.300 nan 0.000 0.457 265 C N 4.161 123.584 119.300 0.204 0.000 2.265 265 C HA 0.576 5.035 4.460 -0.002 0.000 0.332 265 C C -1.508 173.551 174.990 0.115 0.000 1.248 265 C CA -1.817 57.249 59.018 0.080 0.000 1.727 265 C CB 0.510 28.453 27.740 0.339 0.000 2.348 265 C HN 0.710 nan 8.230 nan 0.000 0.519 266 P HA -0.049 nan 4.420 nan 0.000 0.226 266 P C 1.351 178.762 177.300 0.186 0.000 1.153 266 P CA 0.885 64.104 63.100 0.197 0.000 0.777 266 P CB 0.145 31.879 31.700 0.056 0.000 0.794 267 V N -1.043 118.940 119.914 0.114 0.000 2.331 267 V HA -0.155 3.964 4.120 -0.002 0.000 0.242 267 V C 2.409 178.555 176.094 0.087 0.000 1.034 267 V CA 1.714 64.068 62.300 0.090 0.000 1.027 267 V CB -1.219 30.642 31.823 0.063 0.000 0.667 267 V HN 0.148 nan 8.190 nan 0.000 0.457 268 C N -0.442 118.907 119.300 0.082 0.000 2.446 268 C HA 0.012 4.471 4.460 -0.002 0.000 0.279 268 C C 1.433 176.447 174.990 0.039 0.000 1.366 268 C CA 0.281 59.303 59.018 0.005 0.000 1.763 268 C CB -0.952 26.725 27.740 -0.104 0.000 1.929 268 C HN 0.561 nan 8.230 nan 0.000 0.509 269 Q N 0.977 120.877 119.800 0.166 0.000 2.644 269 Q HA 0.206 4.545 4.340 -0.002 0.000 0.245 269 Q C -0.665 175.516 176.000 0.301 0.000 1.064 269 Q CA -0.070 55.872 55.803 0.231 0.000 0.860 269 Q CB 0.571 29.499 28.738 0.316 0.000 1.145 269 Q HN 0.485 nan 8.270 nan 0.000 0.515 270 Q N 1.659 121.565 119.800 0.176 0.000 2.313 270 Q HA 0.106 4.444 4.340 -0.002 0.000 0.266 270 Q C -0.017 176.023 176.000 0.067 0.000 0.989 270 Q CA 0.306 56.183 55.803 0.123 0.000 0.890 270 Q CB 1.094 29.871 28.738 0.065 0.000 1.200 270 Q HN 0.375 nan 8.270 nan 0.000 0.396 271 K N 0.000 120.354 120.400 -0.076 0.000 2.780 271 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 271 K CA 0.000 56.087 56.287 -0.334 0.000 0.838 271 K CB 0.000 32.232 32.500 -0.447 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543