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 2wo5_1_B DATA FIRST_RESID 4 DATA SEQUENCE NLRGVMAALL TPFDQQQALD KASLRRLVQF NIQQGIDGLY VGGSTGEAFV DATA SEQUENCE QSLSEREQVL EIVAEEAKGK IKLIAHVGCV STAESQQLAA SAKRYGFDAV DATA SEQUENCE SAVTPFYYPF SFEEHCDHYR AIIDSADGLP MVVYNIPALS GVKLTLDQIN DATA SEQUENCE TLVTLPGVGA LKQTSGDLYQ MEQIRREHPD LVLYNGYDEI FASGLLAGAD DATA SEQUENCE GGIGSTYNIM GWRYQGIVKA LKEGDIQTAQ KLQTECNKVI DLLIKTGVFR DATA SEQUENCE GLKTVLHYMD VVSVPLCRKP FGPVDEKYLP ELKALAQQLM QER 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.558 175.510 0.081 0.000 1.280 4 N CA 0.000 53.081 53.050 0.052 0.000 0.885 4 N CB 0.000 38.516 38.487 0.049 0.000 1.341 5 L N 0.331 121.611 121.223 0.094 0.000 2.456 5 L HA 0.105 4.445 4.340 -0.001 0.000 0.224 5 L C 1.085 178.068 176.870 0.188 0.000 1.148 5 L CA 0.402 55.342 54.840 0.167 0.000 0.825 5 L CB -0.209 41.959 42.059 0.182 0.000 0.937 5 L HN 0.090 nan 8.230 nan 0.000 0.450 6 R N 0.659 121.202 120.500 0.072 0.000 2.449 6 R HA 0.358 4.697 4.340 -0.001 0.000 0.296 6 R C 0.166 176.539 176.300 0.122 0.000 1.047 6 R CA 0.795 56.910 56.100 0.025 0.000 1.018 6 R CB 0.364 30.661 30.300 -0.005 0.000 0.962 6 R HN 0.215 nan 8.270 nan 0.000 0.428 7 G N 1.215 110.130 108.800 0.191 0.000 2.345 7 G HA2 0.056 4.015 3.960 -0.001 0.000 0.285 7 G HA3 0.056 4.015 3.960 -0.001 0.000 0.285 7 G C -1.686 173.370 174.900 0.260 0.000 1.297 7 G CA -0.850 44.367 45.100 0.195 0.000 0.875 7 G HN 0.402 nan 8.290 nan 0.000 0.506 8 V N 1.946 121.962 119.914 0.170 0.000 2.334 8 V HA 0.540 4.660 4.120 -0.001 0.000 0.267 8 V C -0.070 176.110 176.094 0.143 0.000 1.040 8 V CA -0.165 62.194 62.300 0.099 0.000 0.866 8 V CB 0.971 32.713 31.823 -0.135 0.000 1.019 8 V HN 0.563 nan 8.190 nan 0.000 0.468 9 M N 4.597 124.336 119.600 0.232 0.000 2.006 9 M HA 0.476 4.955 4.480 -0.001 0.000 0.314 9 M C 0.151 176.502 176.300 0.086 0.000 0.926 9 M CA -0.555 54.821 55.300 0.127 0.000 0.906 9 M CB 1.303 33.912 32.600 0.014 0.000 1.422 9 M HN 0.596 nan 8.290 nan 0.000 0.397 10 A N 2.725 125.620 122.820 0.125 0.000 2.491 10 A HA 0.565 4.885 4.320 -0.001 0.000 0.261 10 A C 0.770 178.307 177.584 -0.078 0.000 1.101 10 A CA -0.242 51.809 52.037 0.023 0.000 0.772 10 A CB 0.056 19.108 19.000 0.086 0.000 1.043 10 A HN 0.889 nan 8.150 nan 0.000 0.501 11 A N 3.312 125.994 122.820 -0.230 0.000 2.473 11 A HA 0.404 4.724 4.320 -0.001 0.000 0.282 11 A C 0.191 177.696 177.584 -0.131 0.000 1.163 11 A CA -0.199 51.761 52.037 -0.128 0.000 0.827 11 A CB -0.515 18.344 19.000 -0.235 0.000 1.098 11 A HN 1.061 nan 8.150 nan 0.000 0.515 12 L N 3.538 124.708 121.223 -0.088 0.000 2.410 12 L HA 0.338 4.677 4.340 -0.001 0.000 0.273 12 L C -0.006 176.741 176.870 -0.205 0.000 1.152 12 L CA 0.313 55.085 54.840 -0.114 0.000 0.855 12 L CB 0.421 42.434 42.059 -0.077 0.000 1.129 12 L HN 0.617 nan 8.230 nan 0.000 0.463 13 L N 3.715 124.805 121.223 -0.222 0.000 2.399 13 L HA 0.376 4.716 4.340 -0.001 0.000 0.266 13 L C 0.387 177.066 176.870 -0.318 0.000 1.114 13 L CA -0.282 54.365 54.840 -0.321 0.000 0.804 13 L CB 0.989 42.877 42.059 -0.286 0.000 1.146 13 L HN 0.562 nan 8.230 nan 0.000 0.451 14 T N 2.912 117.204 114.554 -0.437 0.000 2.781 14 T HA 0.329 4.679 4.350 -0.001 0.000 0.305 14 T C -2.477 171.712 174.700 -0.852 0.000 1.001 14 T CA -1.187 60.585 62.100 -0.547 0.000 0.950 14 T CB 0.854 69.400 68.868 -0.535 0.000 0.955 14 T HN 0.245 nan 8.240 nan 0.000 0.471 15 P HA 0.442 nan 4.420 nan 0.000 0.286 15 P C -0.871 176.164 177.300 -0.441 0.000 1.269 15 P CA -0.504 62.329 63.100 -0.445 0.000 0.787 15 P CB 0.394 31.966 31.700 -0.213 0.000 0.920 16 F N 1.183 121.112 119.950 -0.036 0.000 2.523 16 F HA 0.387 4.914 4.527 -0.000 0.000 0.329 16 F C 1.025 176.812 175.800 -0.022 0.000 1.061 16 F CA -0.715 57.270 58.000 -0.024 0.000 0.967 16 F CB 0.611 39.602 39.000 -0.016 0.000 1.218 16 F HN 0.267 nan 8.300 nan 0.000 0.480 17 D N -0.386 120.133 120.400 0.198 0.000 2.451 17 D HA 0.166 4.806 4.640 -0.001 0.000 0.259 17 D C 0.843 177.192 176.300 0.080 0.000 1.201 17 D CA -0.476 53.583 54.000 0.099 0.000 1.028 17 D CB 0.396 41.236 40.800 0.066 0.000 1.095 17 D HN 0.477 nan 8.370 nan 0.000 0.539 18 Q N -1.126 118.700 119.800 0.043 0.000 2.368 18 Q HA -0.189 4.151 4.340 -0.001 0.000 0.210 18 Q C 1.104 177.113 176.000 0.015 0.000 0.982 18 Q CA 1.677 57.495 55.803 0.024 0.000 0.884 18 Q CB -0.150 28.596 28.738 0.014 0.000 0.933 18 Q HN 0.466 nan 8.270 nan 0.000 0.460 19 Q N -0.113 119.695 119.800 0.013 0.000 2.246 19 Q HA 0.150 4.490 4.340 -0.001 0.000 0.202 19 Q C -0.555 175.422 176.000 -0.040 0.000 0.883 19 Q CA 0.202 56.000 55.803 -0.008 0.000 0.952 19 Q CB 0.431 29.166 28.738 -0.005 0.000 1.078 19 Q HN 0.340 nan 8.270 nan 0.000 0.493 20 Q N -2.318 117.454 119.800 -0.047 0.000 2.481 20 Q HA -0.243 4.096 4.340 -0.001 0.000 0.258 20 Q C -0.420 175.429 176.000 -0.252 0.000 0.961 20 Q CA 0.843 56.529 55.803 -0.195 0.000 1.121 20 Q CB -2.211 26.375 28.738 -0.253 0.000 1.503 20 Q HN 0.384 nan 8.270 nan 0.000 0.544 21 A N 0.622 123.424 122.820 -0.031 0.000 2.294 21 A HA 0.655 4.975 4.320 -0.001 0.000 0.330 21 A C 0.224 177.942 177.584 0.222 0.000 1.133 21 A CA -0.619 51.444 52.037 0.045 0.000 0.836 21 A CB 0.874 19.890 19.000 0.026 0.000 1.190 21 A HN 0.357 nan 8.150 nan 0.000 0.492 22 L N 1.718 123.073 121.223 0.220 0.000 2.745 22 L HA -0.010 4.330 4.340 -0.001 0.000 0.273 22 L C -0.299 176.637 176.870 0.110 0.000 1.156 22 L CA 0.090 55.054 54.840 0.207 0.000 0.982 22 L CB -0.013 42.116 42.059 0.117 0.000 1.295 22 L HN 0.716 nan 8.230 nan 0.000 0.483 23 D N 5.288 125.739 120.400 0.086 0.000 2.416 23 D HA 0.012 4.651 4.640 -0.001 0.000 0.240 23 D C 0.932 177.233 176.300 0.001 0.000 1.250 23 D CA -0.012 54.009 54.000 0.035 0.000 0.967 23 D CB 0.854 41.667 40.800 0.021 0.000 1.059 23 D HN 0.560 nan 8.370 nan 0.000 0.512 24 K N 2.085 122.490 120.400 0.007 0.000 2.057 24 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 24 K C 1.963 178.556 176.600 -0.012 0.000 1.049 24 K CA 1.339 57.623 56.287 -0.006 0.000 0.931 24 K CB 0.072 32.570 32.500 -0.003 0.000 0.714 24 K HN 0.388 nan 8.250 nan 0.000 0.440 25 A N 1.058 123.874 122.820 -0.006 0.000 1.877 25 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 25 A C 2.253 179.830 177.584 -0.012 0.000 1.186 25 A CA 1.990 54.023 52.037 -0.007 0.000 0.620 25 A CB -0.675 18.324 19.000 -0.002 0.000 0.822 25 A HN 0.187 nan 8.150 nan 0.000 0.443 26 S N -0.512 115.177 115.700 -0.019 0.000 2.355 26 S HA -0.132 4.338 4.470 -0.001 0.000 0.222 26 S C 1.863 176.439 174.600 -0.040 0.000 1.031 26 S CA 1.301 59.481 58.200 -0.033 0.000 0.993 26 S CB -0.543 62.630 63.200 -0.046 0.000 0.859 26 S HN 0.460 nan 8.310 nan 0.000 0.453 27 L N 2.237 123.428 121.223 -0.052 0.000 2.010 27 L HA -0.232 4.108 4.340 -0.001 0.000 0.219 27 L C 2.279 179.133 176.870 -0.027 0.000 1.077 27 L CA 1.883 56.690 54.840 -0.056 0.000 0.773 27 L CB -0.569 41.458 42.059 -0.053 0.000 0.892 27 L HN 0.195 nan 8.230 nan 0.000 0.436 28 R N -1.221 119.269 120.500 -0.017 0.000 2.070 28 R HA -0.139 4.201 4.340 -0.001 0.000 0.233 28 R C 2.414 178.723 176.300 0.015 0.000 1.137 28 R CA 1.637 57.734 56.100 -0.005 0.000 0.945 28 R CB -0.428 29.868 30.300 -0.007 0.000 0.845 28 R HN 0.352 nan 8.270 nan 0.000 0.430 29 R N 0.439 120.949 120.500 0.016 0.000 2.170 29 R HA -0.172 4.167 4.340 -0.001 0.000 0.242 29 R C 2.142 178.497 176.300 0.092 0.000 1.145 29 R CA 1.115 57.241 56.100 0.042 0.000 0.984 29 R CB -0.216 30.091 30.300 0.013 0.000 0.869 29 R HN 0.127 nan 8.270 nan 0.000 0.455 30 L N -0.255 121.005 121.223 0.061 0.000 2.162 30 L HA -0.056 4.284 4.340 -0.001 0.000 0.205 30 L C 1.917 178.855 176.870 0.113 0.000 1.086 30 L CA 1.028 55.930 54.840 0.104 0.000 0.778 30 L CB 0.058 42.130 42.059 0.021 0.000 0.928 30 L HN -0.126 nan 8.230 nan 0.000 0.446 31 V N -0.390 119.558 119.914 0.056 0.000 2.261 31 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 31 V C 2.648 178.771 176.094 0.048 0.000 1.047 31 V CA 1.696 64.019 62.300 0.038 0.000 1.015 31 V CB -0.746 31.083 31.823 0.011 0.000 0.642 31 V HN 0.462 nan 8.190 nan 0.000 0.446 32 Q N -0.586 119.247 119.800 0.055 0.000 2.014 32 Q HA -0.245 4.094 4.340 -0.001 0.000 0.207 32 Q C 2.101 178.144 176.000 0.073 0.000 0.993 32 Q CA 2.162 57.997 55.803 0.054 0.000 0.850 32 Q CB -0.995 27.779 28.738 0.061 0.000 0.916 32 Q HN 0.650 nan 8.270 nan 0.000 0.417 33 F N 2.009 121.966 119.950 0.012 0.000 2.236 33 F HA -0.202 4.324 4.527 -0.001 0.000 0.302 33 F C 1.746 177.577 175.800 0.052 0.000 1.073 33 F CA 1.144 59.161 58.000 0.028 0.000 1.336 33 F CB -0.072 38.945 39.000 0.029 0.000 1.040 33 F HN 0.115 nan 8.300 nan 0.000 0.507 34 N N 0.690 119.419 118.700 0.048 0.000 2.109 34 N HA -0.129 4.611 4.740 -0.001 0.000 0.188 34 N C 2.143 177.619 175.510 -0.056 0.000 1.034 34 N CA 1.660 54.702 53.050 -0.013 0.000 0.846 34 N CB -0.410 38.114 38.487 0.062 0.000 1.010 34 N HN 0.326 nan 8.380 nan 0.000 0.425 35 I N 1.873 122.427 120.570 -0.028 0.000 2.300 35 I HA -0.319 3.851 4.170 -0.001 0.000 0.252 35 I C 1.887 177.973 176.117 -0.052 0.000 1.119 35 I CA 1.434 62.717 61.300 -0.027 0.000 1.384 35 I CB -0.098 37.891 38.000 -0.017 0.000 1.062 35 I HN 0.207 nan 8.210 nan 0.000 0.426 36 Q N -0.271 119.468 119.800 -0.102 0.000 2.311 36 Q HA -0.164 4.176 4.340 -0.001 0.000 0.203 36 Q C 1.988 177.913 176.000 -0.124 0.000 0.954 36 Q CA 0.699 56.430 55.803 -0.121 0.000 0.885 36 Q CB -0.092 28.547 28.738 -0.165 0.000 0.963 36 Q HN 0.541 nan 8.270 nan 0.000 0.471 37 Q N -0.456 119.274 119.800 -0.117 0.000 2.364 37 Q HA -0.054 4.286 4.340 -0.001 0.000 0.207 37 Q C 0.991 177.025 176.000 0.056 0.000 0.970 37 Q CA 0.899 56.702 55.803 -0.001 0.000 0.888 37 Q CB 0.159 28.959 28.738 0.104 0.000 0.951 37 Q HN 0.594 nan 8.270 nan 0.000 0.469 38 G N 0.306 109.116 108.800 0.018 0.000 2.218 38 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 38 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 38 G C 0.095 175.016 174.900 0.035 0.000 0.994 38 G CA -0.265 44.853 45.100 0.030 0.000 0.637 38 G HN 0.247 nan 8.290 nan 0.000 0.505 39 I N 2.407 122.998 120.570 0.036 0.000 2.989 39 I HA 0.087 4.257 4.170 -0.001 0.000 0.311 39 I C 1.106 177.250 176.117 0.045 0.000 1.221 39 I CA 0.307 61.630 61.300 0.038 0.000 1.449 39 I CB 0.639 38.667 38.000 0.048 0.000 1.325 39 I HN 0.184 nan 8.210 nan 0.000 0.557 40 D N 5.345 125.781 120.400 0.060 0.000 2.363 40 D HA 0.183 4.822 4.640 -0.001 0.000 0.220 40 D C 0.684 177.027 176.300 0.071 0.000 0.994 40 D CA 1.022 55.063 54.000 0.067 0.000 0.890 40 D CB 0.086 40.939 40.800 0.089 0.000 0.906 40 D HN 0.702 nan 8.370 nan 0.000 0.530 41 G N -0.696 108.147 108.800 0.072 0.000 2.325 41 G HA2 0.413 4.373 3.960 -0.001 0.000 0.297 41 G HA3 0.413 4.373 3.960 -0.001 0.000 0.297 41 G C -1.985 172.961 174.900 0.077 0.000 1.448 41 G CA -0.937 44.207 45.100 0.073 0.000 0.838 41 G HN 0.040 nan 8.290 nan 0.000 0.579 42 L N 0.157 121.425 121.223 0.076 0.000 2.386 42 L HA 0.524 4.864 4.340 -0.001 0.000 0.271 42 L C -1.190 175.747 176.870 0.111 0.000 0.993 42 L CA -1.027 53.857 54.840 0.074 0.000 0.819 42 L CB 2.468 44.556 42.059 0.050 0.000 1.294 42 L HN 0.630 nan 8.230 nan 0.000 0.414 43 Y N 3.150 123.410 120.300 -0.067 0.000 2.367 43 Y HA 0.530 5.080 4.550 -0.001 0.000 0.342 43 Y C -0.570 175.293 175.900 -0.062 0.000 0.979 43 Y CA -0.645 57.401 58.100 -0.091 0.000 1.161 43 Y CB 1.188 39.521 38.460 -0.213 0.000 1.155 43 Y HN 0.213 nan 8.280 nan 0.000 0.503 44 V N 5.577 125.305 119.914 -0.310 0.000 2.334 44 V HA 0.524 4.643 4.120 -0.001 0.000 0.281 44 V C 0.582 176.501 176.094 -0.290 0.000 1.016 44 V CA -0.246 61.943 62.300 -0.185 0.000 0.832 44 V CB 0.791 32.636 31.823 0.037 0.000 0.999 44 V HN 1.058 nan 8.190 nan 0.000 0.439 45 G N 3.482 112.141 108.800 -0.236 0.000 2.165 45 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.226 45 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.226 45 G C 0.481 175.232 174.900 -0.249 0.000 1.035 45 G CA 0.034 45.016 45.100 -0.198 0.000 0.744 45 G HN 1.252 nan 8.290 nan 0.000 0.501 46 G N -0.129 108.467 108.800 -0.340 0.000 2.485 46 G HA2 0.548 4.508 3.960 -0.001 0.000 0.260 46 G HA3 0.548 4.508 3.960 -0.001 0.000 0.260 46 G C 1.428 176.084 174.900 -0.407 0.000 1.459 46 G CA 0.957 45.828 45.100 -0.382 0.000 1.060 46 G HN 0.889 nan 8.290 nan 0.000 0.546 47 S N -0.934 114.662 115.700 -0.174 0.000 2.371 47 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 47 S C 2.330 176.829 174.600 -0.169 0.000 1.029 47 S CA 1.731 59.885 58.200 -0.077 0.000 0.978 47 S CB -0.578 62.765 63.200 0.238 0.000 0.833 47 S HN 0.523 nan 8.310 nan 0.000 0.466 48 T N 1.939 116.320 114.554 -0.288 0.000 2.881 48 T HA -0.008 4.342 4.350 -0.001 0.000 0.270 48 T C 1.810 175.985 174.700 -0.875 0.000 1.068 48 T CA 1.251 62.839 62.100 -0.853 0.000 1.131 48 T CB -0.664 67.942 68.868 -0.437 0.000 0.871 48 T HN 0.601 nan 8.240 nan 0.000 0.479 49 G N 0.359 108.871 108.800 -0.481 0.000 2.882 49 G HA2 0.050 4.010 3.960 -0.001 0.000 0.206 49 G HA3 0.050 4.010 3.960 -0.001 0.000 0.206 49 G C 0.298 175.018 174.900 -0.300 0.000 1.155 49 G CA 0.060 44.936 45.100 -0.374 0.000 0.800 49 G HN 0.591 nan 8.290 nan 0.000 0.524 50 E N -2.017 118.000 120.200 -0.306 0.000 2.637 50 E HA -0.297 4.052 4.350 -0.001 0.000 0.265 50 E C 1.737 178.326 176.600 -0.018 0.000 1.073 50 E CA 0.135 56.522 56.400 -0.022 0.000 0.778 50 E CB -1.262 28.521 29.700 0.139 0.000 1.362 50 E HN 0.521 nan 8.360 nan 0.000 0.413 51 A N -0.333 122.328 122.820 -0.265 0.000 1.972 51 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 51 A C 1.341 178.785 177.584 -0.234 0.000 1.169 51 A CA 1.321 53.159 52.037 -0.331 0.000 0.635 51 A CB -0.288 18.365 19.000 -0.578 0.000 0.810 51 A HN 0.299 nan 8.150 nan 0.000 0.446 52 F N -0.536 119.506 119.950 0.153 0.000 2.804 52 F HA 0.150 4.677 4.527 -0.000 0.000 0.303 52 F C 1.372 177.255 175.800 0.138 0.000 1.154 52 F CA 0.422 58.524 58.000 0.170 0.000 1.401 52 F CB 0.005 39.117 39.000 0.186 0.000 1.106 52 F HN 0.137 nan 8.300 nan 0.000 0.568 53 V N -2.937 117.108 119.914 0.219 0.000 2.991 53 V HA 0.392 4.511 4.120 -0.001 0.000 0.355 53 V C -0.131 176.020 176.094 0.096 0.000 1.384 53 V CA -0.293 62.099 62.300 0.154 0.000 1.171 53 V CB -0.623 31.303 31.823 0.170 0.000 1.190 53 V HN 0.139 nan 8.190 nan 0.000 0.540 54 Q N 1.159 121.017 119.800 0.097 0.000 2.387 54 Q HA 0.658 4.998 4.340 -0.001 0.000 0.273 54 Q C 0.047 176.088 176.000 0.068 0.000 1.089 54 Q CA -0.313 55.533 55.803 0.071 0.000 0.824 54 Q CB 2.554 31.340 28.738 0.080 0.000 1.367 54 Q HN 0.632 nan 8.270 nan 0.000 0.443 55 S N 0.542 116.271 115.700 0.048 0.000 2.624 55 S HA 0.241 4.711 4.470 -0.001 0.000 0.263 55 S C 1.155 175.782 174.600 0.046 0.000 1.287 55 S CA -0.579 57.648 58.200 0.044 0.000 0.990 55 S CB 0.379 63.596 63.200 0.029 0.000 0.950 55 S HN 0.673 nan 8.310 nan 0.000 0.561 56 L N 0.885 122.132 121.223 0.040 0.000 2.083 56 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 56 L C 3.050 179.941 176.870 0.035 0.000 1.083 56 L CA 1.498 56.359 54.840 0.034 0.000 0.752 56 L CB -1.090 40.983 42.059 0.023 0.000 0.899 56 L HN 0.890 nan 8.230 nan 0.000 0.433 57 S N -0.101 115.620 115.700 0.035 0.000 2.359 57 S HA -0.215 4.255 4.470 -0.001 0.000 0.224 57 S C 1.846 176.472 174.600 0.042 0.000 1.035 57 S CA 1.617 59.840 58.200 0.039 0.000 1.018 57 S CB -0.078 63.140 63.200 0.030 0.000 0.876 57 S HN 0.463 nan 8.310 nan 0.000 0.448 58 E N 0.215 120.440 120.200 0.042 0.000 2.072 58 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 58 E C 2.495 179.124 176.600 0.048 0.000 0.985 58 E CA 0.787 57.217 56.400 0.049 0.000 0.801 58 E CB -0.135 29.602 29.700 0.062 0.000 0.750 58 E HN 0.439 nan 8.360 nan 0.000 0.452 59 R N 1.019 121.544 120.500 0.041 0.000 2.073 59 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 59 R C 2.268 178.592 176.300 0.038 0.000 1.134 59 R CA 1.401 57.515 56.100 0.024 0.000 0.952 59 R CB -0.111 30.195 30.300 0.010 0.000 0.850 59 R HN 0.205 nan 8.270 nan 0.000 0.433 60 E N 0.466 120.706 120.200 0.066 0.000 2.058 60 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 60 E C 2.078 178.738 176.600 0.100 0.000 0.997 60 E CA 1.137 57.625 56.400 0.147 0.000 0.801 60 E CB -0.077 29.721 29.700 0.164 0.000 0.746 60 E HN 0.332 nan 8.360 nan 0.000 0.450 61 Q N 0.530 120.356 119.800 0.043 0.000 2.156 61 Q HA -0.230 4.109 4.340 -0.001 0.000 0.211 61 Q C 2.191 178.180 176.000 -0.019 0.000 0.995 61 Q CA 1.817 57.617 55.803 -0.005 0.000 0.877 61 Q CB 0.055 28.801 28.738 0.012 0.000 0.920 61 Q HN 0.156 nan 8.270 nan 0.000 0.416 62 V N 0.464 120.384 119.914 0.010 0.000 2.283 62 V HA -0.262 3.858 4.120 -0.001 0.000 0.243 62 V C 2.312 178.435 176.094 0.049 0.000 1.039 62 V CA 1.487 63.792 62.300 0.008 0.000 1.016 62 V CB -0.578 31.242 31.823 -0.005 0.000 0.650 62 V HN 0.394 nan 8.190 nan 0.000 0.449 63 L N 0.013 121.295 121.223 0.099 0.000 2.034 63 L HA -0.324 4.015 4.340 -0.001 0.000 0.217 63 L C 2.593 179.630 176.870 0.278 0.000 1.077 63 L CA 2.367 57.370 54.840 0.271 0.000 0.769 63 L CB -0.580 41.619 42.059 0.233 0.000 0.890 63 L HN 0.481 nan 8.230 nan 0.000 0.435 64 E N 0.508 120.612 120.200 -0.159 0.000 2.006 64 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 64 E C 2.314 178.799 176.600 -0.192 0.000 0.993 64 E CA 1.323 57.423 56.400 -0.499 0.000 0.808 64 E CB -0.082 29.166 29.700 -0.754 0.000 0.764 64 E HN 0.372 nan 8.360 nan 0.000 0.449 65 I N 0.566 121.062 120.570 -0.123 0.000 2.068 65 I HA -0.357 3.812 4.170 -0.001 0.000 0.238 65 I C 2.547 178.634 176.117 -0.050 0.000 1.046 65 I CA 1.260 62.515 61.300 -0.074 0.000 1.306 65 I CB -0.424 37.546 38.000 -0.050 0.000 1.023 65 I HN 0.112 nan 8.210 nan 0.000 0.399 66 V N 0.940 120.846 119.914 -0.013 0.000 2.317 66 V HA -0.385 3.735 4.120 -0.001 0.000 0.251 66 V C 2.530 178.587 176.094 -0.062 0.000 1.065 66 V CA 2.272 64.569 62.300 -0.005 0.000 1.049 66 V CB -0.891 30.968 31.823 0.059 0.000 0.651 66 V HN 0.595 nan 8.190 nan 0.000 0.450 67 A N -1.335 121.435 122.820 -0.083 0.000 2.121 67 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 67 A C 2.089 179.592 177.584 -0.134 0.000 1.154 67 A CA 1.543 53.453 52.037 -0.212 0.000 0.679 67 A CB -0.355 18.521 19.000 -0.207 0.000 0.795 67 A HN 0.683 nan 8.150 nan 0.000 0.458 68 E N -0.511 119.633 120.200 -0.094 0.000 2.122 68 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 68 E C 1.569 178.133 176.600 -0.060 0.000 0.977 68 E CA 0.684 57.041 56.400 -0.072 0.000 0.820 68 E CB 0.001 29.660 29.700 -0.068 0.000 0.770 68 E HN 0.482 nan 8.360 nan 0.000 0.462 69 E N -0.098 120.069 120.200 -0.056 0.000 2.285 69 E HA -0.051 4.299 4.350 -0.001 0.000 0.194 69 E C 1.287 177.860 176.600 -0.045 0.000 0.997 69 E CA 0.759 57.135 56.400 -0.040 0.000 0.845 69 E CB 0.507 30.191 29.700 -0.027 0.000 0.782 69 E HN 0.210 nan 8.360 nan 0.000 0.491 70 A N 0.445 123.224 122.820 -0.069 0.000 2.242 70 A HA 0.087 4.406 4.320 -0.001 0.000 0.205 70 A C 1.079 178.609 177.584 -0.090 0.000 1.353 70 A CA -0.290 51.704 52.037 -0.072 0.000 1.005 70 A CB 0.291 19.245 19.000 -0.077 0.000 1.127 70 A HN -0.022 nan 8.150 nan 0.000 0.498 71 K N 0.614 120.943 120.400 -0.119 0.000 2.412 71 K HA 0.358 4.677 4.320 -0.001 0.000 0.284 71 K C 1.069 177.626 176.600 -0.072 0.000 1.046 71 K CA 0.954 57.167 56.287 -0.125 0.000 0.999 71 K CB -0.102 32.311 32.500 -0.145 0.000 0.941 71 K HN 0.832 nan 8.250 nan 0.000 0.474 72 G N 3.809 112.575 108.800 -0.057 0.000 2.217 72 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.246 72 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.246 72 G C 0.773 175.658 174.900 -0.025 0.000 0.990 72 G CA 0.510 45.590 45.100 -0.033 0.000 0.627 72 G HN 0.673 nan 8.290 nan 0.000 0.522 73 K N -0.174 120.209 120.400 -0.030 0.000 2.102 73 K HA 0.485 4.804 4.320 -0.001 0.000 0.206 73 K C 1.675 178.267 176.600 -0.013 0.000 1.031 73 K CA 1.163 57.438 56.287 -0.021 0.000 0.962 73 K CB 0.155 32.641 32.500 -0.024 0.000 0.811 73 K HN 0.679 nan 8.250 nan 0.000 0.453 74 I N -1.898 118.662 120.570 -0.016 0.000 3.522 74 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 74 I C -0.973 175.145 176.117 0.001 0.000 1.147 74 I CA -1.161 60.139 61.300 0.000 0.000 1.032 74 I CB 1.290 39.294 38.000 0.007 0.000 1.337 74 I HN -0.247 nan 8.210 nan 0.000 0.496 75 K N 2.306 122.723 120.400 0.028 0.000 2.172 75 K HA 0.591 4.911 4.320 -0.001 0.000 0.276 75 K C -1.040 175.587 176.600 0.045 0.000 1.013 75 K CA -0.371 55.943 56.287 0.044 0.000 0.913 75 K CB 1.622 34.173 32.500 0.085 0.000 1.055 75 K HN 0.523 nan 8.250 nan 0.000 0.461 76 L N 4.702 125.947 121.223 0.036 0.000 2.376 76 L HA 0.520 4.860 4.340 -0.001 0.000 0.275 76 L C -0.233 176.810 176.870 0.289 0.000 0.987 76 L CA -0.668 54.219 54.840 0.078 0.000 0.828 76 L CB 1.299 43.221 42.059 -0.228 0.000 1.249 76 L HN 0.402 nan 8.230 nan 0.000 0.409 77 I N 2.747 123.490 120.570 0.288 0.000 2.378 77 I HA 0.508 4.677 4.170 -0.001 0.000 0.291 77 I C 0.237 176.366 176.117 0.021 0.000 0.992 77 I CA -0.457 60.968 61.300 0.210 0.000 1.154 77 I CB 2.061 40.176 38.000 0.192 0.000 1.315 77 I HN 0.638 nan 8.210 nan 0.000 0.448 78 A N 4.845 127.565 122.820 -0.167 0.000 2.280 78 A HA 0.297 4.616 4.320 -0.001 0.000 0.320 78 A C -0.479 176.899 177.584 -0.343 0.000 1.366 78 A CA -0.370 51.365 52.037 -0.503 0.000 0.938 78 A CB -0.291 18.124 19.000 -0.975 0.000 1.157 78 A HN 0.808 nan 8.150 nan 0.000 0.536 79 H N 2.755 121.537 119.070 -0.481 0.000 3.089 79 H HA 0.301 4.857 4.556 -0.001 0.000 0.262 79 H C 0.832 176.065 175.328 -0.158 0.000 1.160 79 H CA 0.464 56.342 56.048 -0.284 0.000 1.482 79 H CB 0.817 30.384 29.762 -0.326 0.000 1.511 79 H HN 0.487 nan 8.280 nan 0.000 0.483 80 V N 2.497 122.163 119.914 -0.413 0.000 3.647 80 V HA 0.404 4.524 4.120 -0.001 0.000 0.279 80 V C 1.129 177.060 176.094 -0.271 0.000 1.314 80 V CA 0.185 62.318 62.300 -0.279 0.000 1.125 80 V CB -0.284 31.405 31.823 -0.223 0.000 0.907 80 V HN 0.753 nan 8.190 nan 0.000 0.434 81 G N 0.048 108.497 108.800 -0.585 0.000 2.343 81 G HA2 0.396 4.356 3.960 -0.001 0.000 0.254 81 G HA3 0.396 4.356 3.960 -0.001 0.000 0.254 81 G C -0.140 174.949 174.900 0.314 0.000 1.277 81 G CA 0.336 45.359 45.100 -0.127 0.000 0.909 81 G HN 0.545 nan 8.290 nan 0.000 0.502 82 C N 1.321 120.768 119.300 0.245 0.000 2.803 82 C HA 0.421 4.880 4.460 -0.001 0.000 0.389 82 C C 1.917 176.937 174.990 0.050 0.000 1.433 82 C CA -0.565 58.613 59.018 0.266 0.000 1.714 82 C CB 1.385 29.217 27.740 0.153 0.000 2.106 82 C HN 0.512 nan 8.230 nan 0.000 0.480 83 V N 1.139 120.915 119.914 -0.230 0.000 2.379 83 V HA -0.073 4.047 4.120 -0.001 0.000 0.245 83 V C 1.333 177.309 176.094 -0.196 0.000 1.044 83 V CA 1.988 64.036 62.300 -0.419 0.000 1.036 83 V CB -0.388 31.145 31.823 -0.482 0.000 0.664 83 V HN 0.873 nan 8.190 nan 0.000 0.453 84 S N -0.443 115.217 115.700 -0.067 0.000 2.528 84 S HA 0.058 4.528 4.470 -0.001 0.000 0.277 84 S C 1.305 175.936 174.600 0.051 0.000 1.297 84 S CA 0.141 58.326 58.200 -0.024 0.000 1.052 84 S CB 1.364 64.550 63.200 -0.023 0.000 0.917 84 S HN 0.454 nan 8.310 nan 0.000 0.492 85 T N 5.292 119.867 114.554 0.035 0.000 2.701 85 T HA -0.053 4.297 4.350 -0.001 0.000 0.263 85 T C 2.218 176.833 174.700 -0.141 0.000 1.040 85 T CA 1.526 63.557 62.100 -0.115 0.000 1.147 85 T CB -0.837 67.974 68.868 -0.095 0.000 0.865 85 T HN 0.844 nan 8.240 nan 0.000 0.426 86 A N 1.704 124.469 122.820 -0.091 0.000 1.903 86 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 86 A C 2.197 179.736 177.584 -0.075 0.000 1.191 86 A CA 2.179 54.168 52.037 -0.080 0.000 0.638 86 A CB -0.748 18.217 19.000 -0.057 0.000 0.823 86 A HN 0.619 nan 8.150 nan 0.000 0.451 87 E N -0.534 119.634 120.200 -0.054 0.000 2.072 87 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 87 E C 2.380 178.947 176.600 -0.055 0.000 0.985 87 E CA 1.136 57.513 56.400 -0.037 0.000 0.801 87 E CB -0.147 29.550 29.700 -0.005 0.000 0.750 87 E HN 0.603 nan 8.360 nan 0.000 0.452 88 S N 1.135 116.787 115.700 -0.081 0.000 2.359 88 S HA -0.226 4.244 4.470 -0.001 0.000 0.224 88 S C 1.930 176.433 174.600 -0.162 0.000 1.035 88 S CA 1.169 59.288 58.200 -0.135 0.000 1.018 88 S CB -0.244 62.816 63.200 -0.233 0.000 0.876 88 S HN 0.298 nan 8.310 nan 0.000 0.448 89 Q N 0.824 120.522 119.800 -0.169 0.000 2.077 89 Q HA -0.246 4.093 4.340 -0.001 0.000 0.206 89 Q C 2.408 178.337 176.000 -0.119 0.000 0.989 89 Q CA 1.382 57.096 55.803 -0.147 0.000 0.853 89 Q CB -0.347 28.313 28.738 -0.130 0.000 0.907 89 Q HN 0.600 nan 8.270 nan 0.000 0.418 90 Q N 0.815 120.556 119.800 -0.098 0.000 2.030 90 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 90 Q C 2.182 178.121 176.000 -0.102 0.000 0.986 90 Q CA 1.211 56.965 55.803 -0.083 0.000 0.843 90 Q CB -0.091 28.613 28.738 -0.056 0.000 0.904 90 Q HN 0.417 nan 8.270 nan 0.000 0.420 91 L N 0.030 121.193 121.223 -0.100 0.000 2.265 91 L HA -0.167 4.173 4.340 -0.001 0.000 0.215 91 L C 2.408 179.170 176.870 -0.179 0.000 1.117 91 L CA 0.720 55.489 54.840 -0.118 0.000 0.782 91 L CB -0.539 41.460 42.059 -0.100 0.000 0.914 91 L HN 0.265 nan 8.230 nan 0.000 0.441 92 A N 0.242 122.960 122.820 -0.170 0.000 1.843 92 A HA -0.040 4.279 4.320 -0.001 0.000 0.213 92 A C 2.583 180.060 177.584 -0.178 0.000 1.202 92 A CA 1.288 53.220 52.037 -0.175 0.000 0.607 92 A CB -0.750 18.162 19.000 -0.146 0.000 0.847 92 A HN 0.320 nan 8.150 nan 0.000 0.445 93 A N -0.303 122.425 122.820 -0.154 0.000 1.948 93 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 93 A C 2.427 179.871 177.584 -0.233 0.000 1.177 93 A CA 2.308 54.255 52.037 -0.151 0.000 0.636 93 A CB -0.937 17.993 19.000 -0.117 0.000 0.815 93 A HN 0.456 nan 8.150 nan 0.000 0.449 94 S N -0.244 115.279 115.700 -0.295 0.000 2.348 94 S HA -0.076 4.393 4.470 -0.001 0.000 0.221 94 S C 2.362 176.482 174.600 -0.800 0.000 1.033 94 S CA 1.279 59.134 58.200 -0.576 0.000 1.010 94 S CB -0.602 62.349 63.200 -0.414 0.000 0.891 94 S HN 0.869 nan 8.310 nan 0.000 0.442 95 A N 1.590 124.134 122.820 -0.460 0.000 1.948 95 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 95 A C 1.981 179.531 177.584 -0.056 0.000 1.177 95 A CA 2.274 54.119 52.037 -0.321 0.000 0.636 95 A CB -0.594 18.133 19.000 -0.455 0.000 0.815 95 A HN 0.445 nan 8.150 nan 0.000 0.449 96 K N -0.196 120.132 120.400 -0.120 0.000 1.985 96 K HA -0.118 4.202 4.320 -0.001 0.000 0.210 96 K C 2.215 178.788 176.600 -0.046 0.000 1.047 96 K CA 1.712 57.975 56.287 -0.041 0.000 0.932 96 K CB -0.314 32.149 32.500 -0.062 0.000 0.716 96 K HN 0.426 nan 8.250 nan 0.000 0.439 97 R N -0.752 119.641 120.500 -0.178 0.000 2.113 97 R HA -0.178 4.162 4.340 -0.001 0.000 0.244 97 R C 1.964 178.308 176.300 0.073 0.000 1.142 97 R CA 1.896 57.929 56.100 -0.111 0.000 0.953 97 R CB -0.568 29.606 30.300 -0.211 0.000 0.860 97 R HN 0.345 nan 8.270 nan 0.000 0.438 98 Y N -0.108 120.263 120.300 0.120 0.000 2.578 98 Y HA 0.195 4.745 4.550 -0.001 0.000 0.297 98 Y C 1.279 177.237 175.900 0.096 0.000 1.176 98 Y CA 0.058 58.237 58.100 0.132 0.000 1.315 98 Y CB -0.767 37.834 38.460 0.235 0.000 1.031 98 Y HN 0.249 nan 8.280 nan 0.000 0.524 99 G N 0.365 109.288 108.800 0.206 0.000 2.385 99 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.294 99 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.294 99 G C -0.370 174.573 174.900 0.073 0.000 1.070 99 G CA -0.416 44.749 45.100 0.108 0.000 1.172 99 G HN 0.211 nan 8.290 nan 0.000 0.516 100 F N -0.203 119.767 119.950 0.034 0.000 2.370 100 F HA 0.420 4.946 4.527 -0.000 0.000 0.319 100 F C 1.579 177.394 175.800 0.025 0.000 1.129 100 F CA -0.446 57.573 58.000 0.032 0.000 1.109 100 F CB 0.880 39.893 39.000 0.021 0.000 1.262 100 F HN 0.130 nan 8.300 nan 0.000 0.534 101 D N 0.748 121.273 120.400 0.208 0.000 2.137 101 D HA 0.162 4.801 4.640 -0.001 0.000 0.202 101 D C 0.111 176.507 176.300 0.160 0.000 0.970 101 D CA 0.995 55.081 54.000 0.143 0.000 0.837 101 D CB 0.244 41.109 40.800 0.108 0.000 0.981 101 D HN 0.381 nan 8.370 nan 0.000 0.475 102 A N 0.113 123.055 122.820 0.204 0.000 2.594 102 A HA 0.533 4.852 4.320 -0.001 0.000 0.295 102 A C -0.677 176.964 177.584 0.095 0.000 1.071 102 A CA -0.729 51.395 52.037 0.146 0.000 0.685 102 A CB 1.463 20.558 19.000 0.159 0.000 1.285 102 A HN -0.057 nan 8.150 nan 0.000 0.405 103 V N -1.129 118.813 119.914 0.046 0.000 2.975 103 V HA 0.963 5.083 4.120 -0.001 0.000 0.318 103 V C 0.142 176.272 176.094 0.061 0.000 1.077 103 V CA -0.375 61.913 62.300 -0.021 0.000 1.000 103 V CB 1.510 33.293 31.823 -0.066 0.000 1.066 103 V HN 1.236 nan 8.190 nan 0.000 0.452 104 S N 0.729 116.452 115.700 0.039 0.000 2.595 104 S HA 0.915 5.385 4.470 -0.001 0.000 0.281 104 S C -0.715 173.932 174.600 0.077 0.000 1.117 104 S CA -0.004 58.324 58.200 0.214 0.000 0.873 104 S CB 1.769 65.216 63.200 0.412 0.000 1.108 104 S HN 2.224 nan 8.310 nan 0.000 0.477 105 A N 2.258 125.252 122.820 0.290 0.000 2.562 105 A HA 0.482 4.801 4.320 -0.001 0.000 0.297 105 A C -0.584 177.219 177.584 0.364 0.000 1.100 105 A CA -0.417 51.678 52.037 0.096 0.000 0.914 105 A CB 0.339 19.310 19.000 -0.049 0.000 1.490 105 A HN 1.088 nan 8.150 nan 0.000 0.391 106 V N 3.462 123.670 119.914 0.491 0.000 2.788 106 V HA 0.367 4.486 4.120 -0.001 0.000 0.307 106 V C 1.128 177.368 176.094 0.243 0.000 1.069 106 V CA 1.125 63.559 62.300 0.224 0.000 1.173 106 V CB 0.866 32.599 31.823 -0.151 0.000 0.925 106 V HN 1.476 nan 8.190 nan 0.000 0.492 107 T N 7.213 121.918 114.554 0.251 0.000 2.849 107 T HA 0.118 4.467 4.350 -0.001 0.000 0.289 107 T C -2.321 172.544 174.700 0.276 0.000 1.010 107 T CA -0.792 61.486 62.100 0.296 0.000 1.161 107 T CB 0.247 69.271 68.868 0.259 0.000 0.989 107 T HN 0.744 nan 8.240 nan 0.000 0.523 108 P HA 0.231 nan 4.420 nan 0.000 0.268 108 P C -0.426 177.011 177.300 0.228 0.000 1.205 108 P CA -0.289 62.734 63.100 -0.128 0.000 0.771 108 P CB 0.249 31.434 31.700 -0.858 0.000 0.858 109 F N 0.787 120.825 119.950 0.148 0.000 2.746 109 F HA 0.554 5.080 4.527 -0.001 0.000 0.378 109 F C 1.426 177.318 175.800 0.153 0.000 1.165 109 F CA -1.330 56.744 58.000 0.124 0.000 1.089 109 F CB -0.203 38.782 39.000 -0.024 0.000 1.439 109 F HN 0.416 nan 8.300 nan 0.000 0.516 110 Y N -1.126 119.228 120.300 0.090 0.000 2.750 110 Y HA -0.384 4.165 4.550 -0.002 0.000 0.477 110 Y C -0.314 175.360 175.900 -0.377 0.000 1.138 110 Y CA 1.523 59.502 58.100 -0.201 0.000 2.829 110 Y CB -1.657 36.567 38.460 -0.393 0.000 1.073 110 Y HN 0.548 nan 8.280 nan 0.000 0.590 111 Y N 4.043 124.252 120.300 -0.152 0.000 2.346 111 Y HA 0.325 4.874 4.550 -0.002 0.000 0.330 111 Y C -1.905 173.541 175.900 -0.757 0.000 1.178 111 Y CA -2.060 55.730 58.100 -0.517 0.000 1.331 111 Y CB -0.341 37.703 38.460 -0.694 0.000 1.253 111 Y HN -0.012 nan 8.280 nan 0.000 0.529 112 P HA -0.021 nan 4.420 nan 0.000 0.258 112 P C -1.100 175.921 177.300 -0.465 0.000 1.214 112 P CA 0.566 63.487 63.100 -0.298 0.000 0.872 112 P CB -0.396 31.210 31.700 -0.156 0.000 0.890 113 F N 0.672 120.622 119.950 0.001 0.000 2.450 113 F HA 0.325 4.852 4.527 0.000 0.000 0.332 113 F C 1.439 177.249 175.800 0.016 0.000 1.093 113 F CA -0.851 57.074 58.000 -0.126 0.000 1.003 113 F CB 1.031 39.731 39.000 -0.499 0.000 1.151 113 F HN 0.074 nan 8.300 nan 0.000 0.474 114 S N 2.322 118.157 115.700 0.226 0.000 2.566 114 S HA -0.044 4.425 4.470 -0.001 0.000 0.280 114 S C 1.165 176.035 174.600 0.449 0.000 1.343 114 S CA -0.368 57.992 58.200 0.267 0.000 1.036 114 S CB 0.122 63.425 63.200 0.172 0.000 0.866 114 S HN 0.580 nan 8.310 nan 0.000 0.526 115 F N 3.131 123.277 119.950 0.327 0.000 2.171 115 F HA -0.025 4.502 4.527 -0.001 0.000 0.300 115 F C 1.974 177.932 175.800 0.264 0.000 1.090 115 F CA 2.057 60.253 58.000 0.326 0.000 1.293 115 F CB -0.442 38.644 39.000 0.143 0.000 1.013 115 F HN 0.836 nan 8.300 nan 0.000 0.486 116 E N 0.176 120.420 120.200 0.074 0.000 2.085 116 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 116 E C 2.090 178.655 176.600 -0.058 0.000 0.994 116 E CA 1.799 58.172 56.400 -0.045 0.000 0.801 116 E CB -0.293 29.447 29.700 0.066 0.000 0.743 116 E HN 0.620 nan 8.360 nan 0.000 0.453 117 E N -0.241 119.962 120.200 0.004 0.000 2.072 117 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 117 E C 1.952 178.468 176.600 -0.141 0.000 0.985 117 E CA 0.854 57.216 56.400 -0.064 0.000 0.801 117 E CB -0.112 29.567 29.700 -0.035 0.000 0.750 117 E HN 0.372 nan 8.360 nan 0.000 0.452 118 H N -0.261 118.758 119.070 -0.084 0.000 2.321 118 H HA -0.205 4.351 4.556 -0.001 0.000 0.295 118 H C 2.306 177.637 175.328 0.005 0.000 1.102 118 H CA 1.736 57.741 56.048 -0.071 0.000 1.266 118 H CB -0.356 29.422 29.762 0.026 0.000 1.363 118 H HN 0.203 nan 8.280 nan 0.000 0.492 119 C N 0.475 119.763 119.300 -0.019 0.000 2.413 119 C HA -0.164 4.295 4.460 -0.001 0.000 0.276 119 C C 2.428 177.447 174.990 0.048 0.000 1.236 119 C CA 1.292 60.283 59.018 -0.045 0.000 1.735 119 C CB -0.611 26.968 27.740 -0.268 0.000 2.031 119 C HN 0.629 nan 8.230 nan 0.000 0.474 120 D N -0.859 119.538 120.400 -0.004 0.000 2.106 120 D HA -0.165 4.474 4.640 -0.001 0.000 0.191 120 D C 1.768 178.069 176.300 0.002 0.000 0.997 120 D CA 1.732 55.729 54.000 -0.006 0.000 0.834 120 D CB -0.629 40.151 40.800 -0.033 0.000 0.956 120 D HN 0.627 nan 8.370 nan 0.000 0.448 121 H N -0.761 118.224 119.070 -0.143 0.000 2.272 121 H HA -0.254 4.302 4.556 -0.001 0.000 0.289 121 H C 1.808 177.024 175.328 -0.188 0.000 1.100 121 H CA 2.086 57.993 56.048 -0.236 0.000 1.209 121 H CB -0.538 28.997 29.762 -0.379 0.000 1.348 121 H HN 0.252 nan 8.280 nan 0.000 0.481 122 Y N 0.073 120.384 120.300 0.018 0.000 2.274 122 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 122 Y C 2.839 178.704 175.900 -0.059 0.000 1.145 122 Y CA 1.396 59.479 58.100 -0.028 0.000 1.203 122 Y CB -0.175 38.302 38.460 0.028 0.000 0.984 122 Y HN 0.165 nan 8.280 nan 0.000 0.533 123 R N -0.555 119.999 120.500 0.091 0.000 2.075 123 R HA -0.107 4.233 4.340 -0.001 0.000 0.232 123 R C 2.494 178.783 176.300 -0.018 0.000 1.126 123 R CA 1.058 57.176 56.100 0.030 0.000 0.963 123 R CB -0.487 29.822 30.300 0.014 0.000 0.858 123 R HN 0.308 nan 8.270 nan 0.000 0.435 124 A N 0.881 123.663 122.820 -0.064 0.000 1.930 124 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 124 A C 2.043 179.555 177.584 -0.120 0.000 1.175 124 A CA 1.129 53.106 52.037 -0.100 0.000 0.627 124 A CB -0.318 18.600 19.000 -0.137 0.000 0.815 124 A HN 0.183 nan 8.150 nan 0.000 0.443 125 I N -0.873 119.605 120.570 -0.154 0.000 2.761 125 I HA -0.094 4.076 4.170 -0.001 0.000 0.261 125 I C 2.039 178.116 176.117 -0.067 0.000 1.198 125 I CA 0.720 61.929 61.300 -0.152 0.000 1.482 125 I CB -0.057 37.808 38.000 -0.225 0.000 1.100 125 I HN 0.256 nan 8.210 nan 0.000 0.445 126 I N 0.357 120.915 120.570 -0.020 0.000 2.617 126 I HA -0.202 3.968 4.170 -0.001 0.000 0.256 126 I C 1.828 177.937 176.117 -0.013 0.000 1.167 126 I CA 1.001 62.304 61.300 0.005 0.000 1.469 126 I CB -0.091 37.928 38.000 0.032 0.000 1.098 126 I HN 0.180 nan 8.210 nan 0.000 0.436 127 D N 0.101 120.485 120.400 -0.027 0.000 2.091 127 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 127 D C 2.339 178.614 176.300 -0.041 0.000 0.980 127 D CA 1.226 55.207 54.000 -0.030 0.000 0.831 127 D CB -0.050 40.729 40.800 -0.035 0.000 0.987 127 D HN 0.065 nan 8.370 nan 0.000 0.460 128 S N 0.195 115.859 115.700 -0.059 0.000 2.423 128 S HA -0.060 4.410 4.470 -0.001 0.000 0.231 128 S C 1.794 176.352 174.600 -0.071 0.000 1.014 128 S CA 0.805 58.963 58.200 -0.071 0.000 0.965 128 S CB -0.023 63.121 63.200 -0.093 0.000 0.785 128 S HN 0.315 nan 8.310 nan 0.000 0.495 129 A N 0.965 123.748 122.820 -0.062 0.000 2.252 129 A HA 0.104 4.423 4.320 -0.001 0.000 0.207 129 A C 0.642 178.208 177.584 -0.030 0.000 1.194 129 A CA 0.169 52.175 52.037 -0.053 0.000 0.809 129 A CB -0.423 18.553 19.000 -0.040 0.000 0.814 129 A HN 0.321 nan 8.150 nan 0.000 0.482 130 D N -1.283 119.099 120.400 -0.030 0.000 2.745 130 D HA -0.195 4.444 4.640 -0.001 0.000 0.225 130 D C 1.087 177.383 176.300 -0.006 0.000 1.212 130 D CA 1.908 55.897 54.000 -0.019 0.000 0.632 130 D CB -1.433 39.352 40.800 -0.025 0.000 0.994 130 D HN 1.254 nan 8.370 nan 0.000 0.407 131 G N -1.389 107.411 108.800 0.001 0.000 2.179 131 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 131 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 131 G C 0.137 175.049 174.900 0.020 0.000 0.990 131 G CA 0.121 45.227 45.100 0.010 0.000 0.646 131 G HN 0.424 nan 8.290 nan 0.000 0.517 132 L N 1.842 123.079 121.223 0.022 0.000 2.436 132 L HA 0.604 4.943 4.340 -0.001 0.000 0.265 132 L C -1.568 175.327 176.870 0.042 0.000 1.168 132 L CA -1.946 52.917 54.840 0.039 0.000 0.815 132 L CB 0.390 42.475 42.059 0.043 0.000 1.109 132 L HN -0.023 nan 8.230 nan 0.000 0.462 133 P HA 0.367 nan 4.420 nan 0.000 0.284 133 P C -1.012 176.335 177.300 0.078 0.000 1.258 133 P CA -0.745 62.392 63.100 0.061 0.000 0.824 133 P CB 0.960 32.700 31.700 0.067 0.000 1.038 134 M N 2.899 122.547 119.600 0.080 0.000 2.209 134 M HA 0.273 4.752 4.480 -0.001 0.000 0.355 134 M C -1.253 175.127 176.300 0.134 0.000 1.171 134 M CA -0.470 54.896 55.300 0.111 0.000 1.069 134 M CB 0.857 33.526 32.600 0.114 0.000 1.622 134 M HN -0.035 nan 8.290 nan 0.000 0.459 135 V N 6.746 126.776 119.914 0.193 0.000 2.322 135 V HA 0.216 4.336 4.120 -0.001 0.000 0.258 135 V C -0.276 175.979 176.094 0.268 0.000 1.074 135 V CA -0.714 61.728 62.300 0.237 0.000 0.909 135 V CB 0.226 32.224 31.823 0.291 0.000 1.090 135 V HN 0.691 nan 8.190 nan 0.000 0.486 136 V N 6.034 126.048 119.914 0.166 0.000 2.485 136 V HA 0.020 4.140 4.120 -0.001 0.000 0.287 136 V C -0.112 176.162 176.094 0.300 0.000 1.022 136 V CA 0.056 62.441 62.300 0.143 0.000 1.067 136 V CB 0.268 31.981 31.823 -0.183 0.000 0.967 136 V HN 0.720 nan 8.190 nan 0.000 0.479 137 Y N 6.760 127.238 120.300 0.297 0.000 2.575 137 Y HA 0.348 4.898 4.550 -0.000 0.000 0.326 137 Y C 0.190 176.229 175.900 0.231 0.000 0.979 137 Y CA -1.735 56.523 58.100 0.263 0.000 1.286 137 Y CB 0.587 39.273 38.460 0.376 0.000 1.093 137 Y HN 0.741 nan 8.280 nan 0.000 0.501 138 N N 6.186 125.174 118.700 0.480 0.000 2.472 138 N HA 0.368 5.108 4.740 -0.001 0.000 0.277 138 N C -1.069 174.589 175.510 0.246 0.000 1.081 138 N CA -0.080 53.138 53.050 0.280 0.000 0.973 138 N CB 0.674 39.275 38.487 0.190 0.000 1.105 138 N HN 0.801 nan 8.380 nan 0.000 0.470 139 I N 5.651 126.287 120.570 0.110 0.000 2.743 139 I HA 0.240 4.410 4.170 -0.001 0.000 0.268 139 I C -2.365 173.771 176.117 0.032 0.000 1.441 139 I CA -1.650 59.688 61.300 0.062 0.000 0.912 139 I CB 1.520 39.535 38.000 0.025 0.000 1.410 139 I HN 0.449 nan 8.210 nan 0.000 0.540 140 P HA -0.157 nan 4.420 nan 0.000 0.215 140 P C 1.682 179.008 177.300 0.044 0.000 1.157 140 P CA 2.069 65.203 63.100 0.056 0.000 0.868 140 P CB 0.200 31.943 31.700 0.071 0.000 0.788 141 A N -0.419 122.441 122.820 0.067 0.000 1.909 141 A HA -0.237 4.082 4.320 -0.001 0.000 0.221 141 A C 2.208 179.800 177.584 0.013 0.000 1.223 141 A CA 2.218 54.290 52.037 0.057 0.000 0.658 141 A CB -1.716 17.345 19.000 0.102 0.000 0.831 141 A HN 0.162 nan 8.150 nan 0.000 0.462 142 L N -0.807 120.406 121.223 -0.016 0.000 2.298 142 L HA -0.005 4.335 4.340 -0.001 0.000 0.209 142 L C 2.590 179.388 176.870 -0.120 0.000 1.084 142 L CA 1.204 56.003 54.840 -0.068 0.000 0.816 142 L CB -0.213 41.796 42.059 -0.083 0.000 0.967 142 L HN 0.586 nan 8.230 nan 0.000 0.460 143 S N -1.093 114.548 115.700 -0.098 0.000 2.517 143 S HA 0.159 4.629 4.470 -0.001 0.000 0.214 143 S C 1.674 176.295 174.600 0.035 0.000 0.991 143 S CA 0.457 58.627 58.200 -0.050 0.000 0.906 143 S CB 0.631 63.819 63.200 -0.020 0.000 0.789 143 S HN 0.459 nan 8.310 nan 0.000 0.513 144 G N 1.024 109.835 108.800 0.018 0.000 2.196 144 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.268 144 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.268 144 G C 0.159 175.088 174.900 0.048 0.000 0.975 144 G CA 0.324 45.438 45.100 0.023 0.000 0.648 144 G HN 0.753 nan 8.290 nan 0.000 0.538 145 V N 1.754 121.715 119.914 0.078 0.000 2.446 145 V HA 0.209 4.328 4.120 -0.001 0.000 0.276 145 V C 0.880 177.006 176.094 0.053 0.000 1.030 145 V CA 0.474 62.827 62.300 0.089 0.000 1.033 145 V CB 1.122 33.015 31.823 0.117 0.000 0.993 145 V HN 0.288 nan 8.190 nan 0.000 0.477 146 K N 6.230 126.655 120.400 0.042 0.000 2.559 146 K HA 0.376 4.696 4.320 -0.001 0.000 0.236 146 K C -0.356 176.249 176.600 0.009 0.000 1.185 146 K CA -0.289 56.014 56.287 0.028 0.000 1.157 146 K CB 0.473 32.987 32.500 0.023 0.000 1.782 146 K HN 0.557 nan 8.250 nan 0.000 0.419 147 L N 1.838 123.065 121.223 0.007 0.000 2.485 147 L HA 0.019 4.359 4.340 -0.001 0.000 0.275 147 L C 1.261 178.102 176.870 -0.048 0.000 1.207 147 L CA 0.305 55.131 54.840 -0.023 0.000 0.855 147 L CB 0.300 42.361 42.059 0.003 0.000 1.114 147 L HN 0.429 nan 8.230 nan 0.000 0.485 148 T N -0.076 114.416 114.554 -0.103 0.000 2.918 148 T HA 0.210 4.559 4.350 -0.001 0.000 0.283 148 T C 0.869 175.501 174.700 -0.114 0.000 1.001 148 T CA -0.883 61.152 62.100 -0.108 0.000 1.041 148 T CB 1.488 70.276 68.868 -0.133 0.000 1.028 148 T HN 0.476 nan 8.240 nan 0.000 0.511 149 L N 0.982 122.147 121.223 -0.096 0.000 2.013 149 L HA -0.073 4.267 4.340 -0.001 0.000 0.212 149 L C 2.099 178.925 176.870 -0.074 0.000 1.073 149 L CA 2.040 56.832 54.840 -0.080 0.000 0.753 149 L CB -1.116 40.884 42.059 -0.099 0.000 0.890 149 L HN 0.798 nan 8.230 nan 0.000 0.432 150 D N -0.929 119.410 120.400 -0.102 0.000 2.123 150 D HA -0.211 4.428 4.640 -0.001 0.000 0.196 150 D C 2.138 178.340 176.300 -0.164 0.000 0.992 150 D CA 1.491 55.430 54.000 -0.102 0.000 0.833 150 D CB 0.055 40.789 40.800 -0.109 0.000 0.954 150 D HN 0.596 nan 8.370 nan 0.000 0.455 151 Q N 0.155 119.753 119.800 -0.336 0.000 2.079 151 Q HA -0.062 4.277 4.340 -0.001 0.000 0.200 151 Q C 2.517 178.431 176.000 -0.144 0.000 0.974 151 Q CA 0.575 55.962 55.803 -0.693 0.000 0.840 151 Q CB 0.086 28.152 28.738 -1.120 0.000 0.898 151 Q HN 0.319 nan 8.270 nan 0.000 0.430 152 I N 1.376 121.906 120.570 -0.066 0.000 2.208 152 I HA -0.328 3.841 4.170 -0.001 0.000 0.245 152 I C 1.832 177.977 176.117 0.047 0.000 1.097 152 I CA 0.891 62.205 61.300 0.024 0.000 1.363 152 I CB -0.262 37.745 38.000 0.011 0.000 1.051 152 I HN 0.301 nan 8.210 nan 0.000 0.413 153 N N 0.162 118.903 118.700 0.068 0.000 2.166 153 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 153 N C 1.765 177.347 175.510 0.119 0.000 1.019 153 N CA 1.959 55.104 53.050 0.159 0.000 0.856 153 N CB -0.474 38.106 38.487 0.155 0.000 0.993 153 N HN 0.368 nan 8.380 nan 0.000 0.426 154 T N 1.808 116.442 114.554 0.132 0.000 2.857 154 T HA 0.079 4.428 4.350 -0.001 0.000 0.266 154 T C 2.192 176.950 174.700 0.098 0.000 1.048 154 T CA 0.346 62.536 62.100 0.150 0.000 1.139 154 T CB -0.082 68.939 68.868 0.254 0.000 0.874 154 T HN 0.120 nan 8.240 nan 0.000 0.455 155 L N 1.515 122.806 121.223 0.114 0.000 2.093 155 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 155 L C 2.615 179.416 176.870 -0.115 0.000 1.085 155 L CA 0.985 55.813 54.840 -0.019 0.000 0.755 155 L CB -0.516 41.533 42.059 -0.016 0.000 0.904 155 L HN 0.257 nan 8.230 nan 0.000 0.435 156 V N -3.212 116.624 119.914 -0.130 0.000 3.573 156 V HA -0.013 4.106 4.120 -0.001 0.000 0.270 156 V C 1.403 177.373 176.094 -0.206 0.000 1.221 156 V CA 1.389 63.561 62.300 -0.213 0.000 1.163 156 V CB -0.683 30.934 31.823 -0.343 0.000 0.847 156 V HN 0.552 nan 8.190 nan 0.000 0.468 157 T N -2.103 112.382 114.554 -0.116 0.000 3.288 157 T HA 0.460 4.810 4.350 -0.001 0.000 0.293 157 T C 0.117 174.810 174.700 -0.012 0.000 1.008 157 T CA -0.346 61.726 62.100 -0.046 0.000 0.929 157 T CB -0.421 68.459 68.868 0.020 0.000 1.152 157 T HN 0.344 nan 8.240 nan 0.000 0.517 158 L N 3.278 124.484 121.223 -0.028 0.000 2.416 158 L HA 0.330 4.670 4.340 -0.001 0.000 0.272 158 L C -1.874 174.991 176.870 -0.008 0.000 1.161 158 L CA -2.101 52.731 54.840 -0.013 0.000 0.845 158 L CB 0.303 42.346 42.059 -0.026 0.000 1.119 158 L HN 0.046 nan 8.230 nan 0.000 0.464 159 P HA 0.060 nan 4.420 nan 0.000 0.264 159 P C 0.624 177.929 177.300 0.008 0.000 1.229 159 P CA 0.592 63.696 63.100 0.007 0.000 0.780 159 P CB 0.945 32.652 31.700 0.011 0.000 0.808 160 G N 2.167 110.972 108.800 0.008 0.000 2.617 160 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.197 160 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.197 160 G C -0.114 174.796 174.900 0.017 0.000 1.017 160 G CA -0.308 44.801 45.100 0.015 0.000 0.713 160 G HN 0.467 nan 8.290 nan 0.000 0.481 161 V N 1.356 121.272 119.914 0.002 0.000 2.775 161 V HA 0.591 4.710 4.120 -0.001 0.000 0.299 161 V C 1.427 177.520 176.094 -0.002 0.000 1.062 161 V CA 1.170 63.466 62.300 -0.006 0.000 1.063 161 V CB 1.534 33.323 31.823 -0.057 0.000 0.994 161 V HN 0.929 nan 8.190 nan 0.000 0.483 162 G N 1.588 110.397 108.800 0.016 0.000 3.581 162 G HA2 0.653 4.613 3.960 -0.001 0.000 0.248 162 G HA3 0.653 4.613 3.960 -0.001 0.000 0.248 162 G C -0.048 174.864 174.900 0.020 0.000 1.037 162 G CA 0.696 45.807 45.100 0.018 0.000 0.902 162 G HN 1.186 nan 8.290 nan 0.000 0.512 163 A N -0.397 122.444 122.820 0.035 0.000 2.597 163 A HA 0.692 5.012 4.320 -0.001 0.000 0.292 163 A C -2.377 175.254 177.584 0.079 0.000 1.057 163 A CA -0.570 51.493 52.037 0.043 0.000 0.674 163 A CB 1.273 20.347 19.000 0.123 0.000 1.278 163 A HN 0.663 nan 8.150 nan 0.000 0.416 164 L N 0.744 122.005 121.223 0.063 0.000 2.356 164 L HA 0.622 4.961 4.340 -0.001 0.000 0.277 164 L C -0.093 176.894 176.870 0.196 0.000 0.996 164 L CA -0.260 54.637 54.840 0.096 0.000 0.822 164 L CB 1.524 43.602 42.059 0.031 0.000 1.256 164 L HN 0.675 nan 8.230 nan 0.000 0.413 165 K N 3.603 124.118 120.400 0.190 0.000 2.263 165 K HA 0.237 4.556 4.320 -0.001 0.000 0.282 165 K C -0.605 176.051 176.600 0.092 0.000 1.089 165 K CA -0.448 55.895 56.287 0.094 0.000 0.907 165 K CB 0.675 33.011 32.500 -0.274 0.000 1.148 165 K HN 0.577 nan 8.250 nan 0.000 0.470 166 Q N 3.122 122.984 119.800 0.102 0.000 2.673 166 Q HA 0.118 4.458 4.340 -0.001 0.000 0.224 166 Q C -1.128 174.930 176.000 0.096 0.000 1.226 166 Q CA -0.147 55.723 55.803 0.112 0.000 1.019 166 Q CB 0.597 29.401 28.738 0.111 0.000 1.312 166 Q HN 0.402 nan 8.270 nan 0.000 0.566 167 T N 1.734 116.323 114.554 0.058 0.000 3.688 167 T HA 0.380 4.729 4.350 -0.001 0.000 0.307 167 T C -0.582 174.145 174.700 0.044 0.000 1.382 167 T CA -0.213 61.815 62.100 -0.119 0.000 1.136 167 T CB -0.295 68.525 68.868 -0.080 0.000 1.207 167 T HN 0.422 nan 8.240 nan 0.000 0.854 168 S N 0.772 116.740 115.700 0.446 0.000 2.543 168 S HA 0.564 5.034 4.470 -0.001 0.000 0.271 168 S C 0.867 175.885 174.600 0.696 0.000 1.148 168 S CA -0.592 58.048 58.200 0.734 0.000 0.914 168 S CB 1.437 64.807 63.200 0.284 0.000 1.096 168 S HN 0.456 nan 8.310 nan 0.000 0.471 169 G N 1.601 110.378 108.800 -0.038 0.000 3.210 169 G HA2 0.144 4.103 3.960 -0.001 0.000 0.220 169 G HA3 0.144 4.103 3.960 -0.001 0.000 0.220 169 G C -0.027 174.808 174.900 -0.108 0.000 1.200 169 G CA -0.084 44.753 45.100 -0.439 0.000 0.834 169 G HN 0.693 nan 8.290 nan 0.000 0.524 170 D N 0.667 121.081 120.400 0.023 0.000 2.456 170 D HA 0.193 4.832 4.640 -0.001 0.000 0.219 170 D C 1.424 177.770 176.300 0.076 0.000 1.126 170 D CA -0.503 53.527 54.000 0.050 0.000 0.890 170 D CB 0.491 41.326 40.800 0.059 0.000 1.025 170 D HN 0.005 nan 8.370 nan 0.000 0.511 171 L N 3.310 124.580 121.223 0.078 0.000 2.492 171 L HA -0.073 4.266 4.340 -0.001 0.000 0.223 171 L C 1.528 178.484 176.870 0.143 0.000 1.132 171 L CA 0.226 55.118 54.840 0.087 0.000 0.850 171 L CB -0.330 41.762 42.059 0.056 0.000 0.966 171 L HN 0.480 nan 8.230 nan 0.000 0.454 172 Y N 1.415 121.719 120.300 0.007 0.000 2.163 172 Y HA -0.273 4.277 4.550 -0.001 0.000 0.288 172 Y C 2.620 178.527 175.900 0.013 0.000 1.136 172 Y CA 1.616 59.720 58.100 0.006 0.000 1.147 172 Y CB -0.493 37.968 38.460 0.002 0.000 0.987 172 Y HN 0.181 nan 8.280 nan 0.000 0.509 173 Q N -0.644 119.130 119.800 -0.044 0.000 2.170 173 Q HA -0.240 4.099 4.340 -0.001 0.000 0.203 173 Q C 2.280 178.258 176.000 -0.037 0.000 0.976 173 Q CA 1.752 57.466 55.803 -0.147 0.000 0.858 173 Q CB -0.179 28.503 28.738 -0.093 0.000 0.907 173 Q HN 0.523 nan 8.270 nan 0.000 0.433 174 M N 0.865 120.482 119.600 0.029 0.000 2.082 174 M HA -0.226 4.253 4.480 -0.001 0.000 0.258 174 M C 1.856 178.178 176.300 0.037 0.000 1.069 174 M CA 1.761 57.087 55.300 0.044 0.000 1.102 174 M CB -0.254 32.381 32.600 0.059 0.000 1.336 174 M HN 0.150 nan 8.290 nan 0.000 0.404 175 E N -0.362 119.871 120.200 0.055 0.000 2.072 175 E HA -0.182 4.168 4.350 -0.001 0.000 0.190 175 E C 1.937 178.559 176.600 0.038 0.000 0.982 175 E CA 1.348 57.785 56.400 0.061 0.000 0.803 175 E CB -0.255 29.510 29.700 0.109 0.000 0.755 175 E HN 0.712 nan 8.360 nan 0.000 0.453 176 Q N -0.040 119.760 119.800 -0.001 0.000 2.234 176 Q HA -0.099 4.241 4.340 -0.001 0.000 0.206 176 Q C 2.264 178.248 176.000 -0.028 0.000 0.980 176 Q CA 1.220 56.994 55.803 -0.049 0.000 0.869 176 Q CB 0.010 28.640 28.738 -0.181 0.000 0.912 176 Q HN 0.374 nan 8.270 nan 0.000 0.436 177 I N -0.459 120.114 120.570 0.005 0.000 2.400 177 I HA -0.150 4.020 4.170 -0.001 0.000 0.248 177 I C 2.381 178.547 176.117 0.082 0.000 1.109 177 I CA 0.418 61.761 61.300 0.071 0.000 1.425 177 I CB -0.050 37.995 38.000 0.076 0.000 1.094 177 I HN 0.057 nan 8.210 nan 0.000 0.425 178 R N 1.817 122.343 120.500 0.044 0.000 2.070 178 R HA -0.195 4.144 4.340 -0.001 0.000 0.233 178 R C 2.264 178.573 176.300 0.014 0.000 1.137 178 R CA 1.810 57.929 56.100 0.032 0.000 0.945 178 R CB -0.665 29.645 30.300 0.016 0.000 0.845 178 R HN 0.082 nan 8.270 nan 0.000 0.430 179 R N 0.383 120.884 120.500 0.001 0.000 2.179 179 R HA -0.254 4.085 4.340 -0.001 0.000 0.238 179 R C 2.128 178.386 176.300 -0.070 0.000 1.119 179 R CA 2.494 58.581 56.100 -0.022 0.000 0.915 179 R CB -0.793 29.498 30.300 -0.014 0.000 0.870 179 R HN 0.380 nan 8.270 nan 0.000 0.432 180 E N -0.420 119.708 120.200 -0.121 0.000 2.204 180 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 180 E C -0.350 175.900 176.600 -0.583 0.000 0.989 180 E CA 1.376 57.580 56.400 -0.326 0.000 0.824 180 E CB 0.104 29.590 29.700 -0.357 0.000 0.756 180 E HN 0.663 nan 8.360 nan 0.000 0.477 181 H N -0.586 118.478 119.070 -0.011 0.000 2.716 181 H HA 0.215 4.770 4.556 -0.001 0.000 0.260 181 H C -1.929 173.391 175.328 -0.014 0.000 1.280 181 H CA -1.619 54.422 56.048 -0.011 0.000 1.506 181 H CB 1.581 31.335 29.762 -0.012 0.000 1.514 181 H HN 0.054 nan 8.280 nan 0.000 0.502 182 P HA -0.153 nan 4.420 nan 0.000 0.220 182 P C 0.392 177.708 177.300 0.026 0.000 1.148 182 P CA 1.171 64.286 63.100 0.025 0.000 0.803 182 P CB 0.779 32.483 31.700 0.006 0.000 0.782 183 D N -0.210 120.213 120.400 0.038 0.000 2.201 183 D HA -0.001 4.638 4.640 -0.001 0.000 0.209 183 D C 1.152 177.457 176.300 0.008 0.000 0.961 183 D CA -0.075 53.937 54.000 0.020 0.000 0.861 183 D CB -0.782 40.031 40.800 0.021 0.000 0.997 183 D HN 0.067 nan 8.370 nan 0.000 0.486 184 L N 2.173 123.412 121.223 0.027 0.000 2.811 184 L HA -0.138 4.201 4.340 -0.001 0.000 0.304 184 L C -0.337 176.499 176.870 -0.057 0.000 1.227 184 L CA 0.263 55.095 54.840 -0.013 0.000 0.880 184 L CB 0.296 42.352 42.059 -0.004 0.000 1.169 184 L HN -0.269 nan 8.230 nan 0.000 0.498 185 V N 6.566 126.420 119.914 -0.101 0.000 2.649 185 V HA 0.427 4.546 4.120 -0.001 0.000 0.292 185 V C -0.040 175.894 176.094 -0.268 0.000 1.055 185 V CA -0.288 61.888 62.300 -0.206 0.000 1.023 185 V CB 1.224 32.910 31.823 -0.229 0.000 0.992 185 V HN 0.748 nan 8.190 nan 0.000 0.480 186 L N 6.630 127.633 121.223 -0.367 0.000 2.676 186 L HA 0.475 4.815 4.340 -0.001 0.000 0.262 186 L C -1.488 175.257 176.870 -0.209 0.000 0.965 186 L CA -0.159 54.557 54.840 -0.206 0.000 0.920 186 L CB 1.281 43.291 42.059 -0.081 0.000 1.260 186 L HN 0.527 nan 8.230 nan 0.000 0.422 187 Y N 2.644 122.953 120.300 0.014 0.000 2.320 187 Y HA 0.427 4.977 4.550 -0.001 0.000 0.334 187 Y C 0.903 176.831 175.900 0.047 0.000 1.055 187 Y CA -0.265 57.853 58.100 0.030 0.000 1.143 187 Y CB 0.964 39.402 38.460 -0.037 0.000 1.193 187 Y HN 0.705 nan 8.280 nan 0.000 0.477 188 N N 1.051 119.911 118.700 0.267 0.000 2.407 188 N HA 0.109 4.848 4.740 -0.001 0.000 0.250 188 N C 0.908 176.535 175.510 0.194 0.000 1.236 188 N CA 0.809 54.015 53.050 0.260 0.000 0.879 188 N CB 0.761 39.474 38.487 0.376 0.000 1.088 188 N HN 0.914 nan 8.380 nan 0.000 0.450 189 G N 1.542 110.400 108.800 0.096 0.000 2.724 189 G HA2 0.002 3.961 3.960 -0.001 0.000 0.205 189 G HA3 0.002 3.961 3.960 -0.001 0.000 0.205 189 G C -0.449 174.349 174.900 -0.171 0.000 1.112 189 G CA -0.024 45.000 45.100 -0.127 0.000 0.793 189 G HN 0.563 nan 8.290 nan 0.000 0.526 190 Y N 2.143 122.494 120.300 0.084 0.000 2.393 190 Y HA 0.238 4.788 4.550 -0.001 0.000 0.338 190 Y C 0.971 176.956 175.900 0.143 0.000 1.029 190 Y CA -0.820 57.333 58.100 0.088 0.000 1.239 190 Y CB 1.207 39.725 38.460 0.097 0.000 1.170 190 Y HN -0.007 nan 8.280 nan 0.000 0.515 191 D N 1.245 121.771 120.400 0.210 0.000 2.178 191 D HA -0.193 4.447 4.640 -0.001 0.000 0.201 191 D C 1.834 178.370 176.300 0.394 0.000 0.980 191 D CA 1.302 55.444 54.000 0.237 0.000 0.842 191 D CB 0.024 40.888 40.800 0.107 0.000 0.948 191 D HN 0.732 nan 8.370 nan 0.000 0.472 192 E N 1.159 121.541 120.200 0.304 0.000 2.418 192 E HA -0.114 4.235 4.350 -0.001 0.000 0.197 192 E C 1.720 178.441 176.600 0.201 0.000 1.026 192 E CA 0.492 57.031 56.400 0.232 0.000 0.862 192 E CB -0.263 29.534 29.700 0.161 0.000 0.799 192 E HN 0.539 nan 8.360 nan 0.000 0.518 193 I N -4.552 116.169 120.570 0.251 0.000 4.225 193 I HA 0.285 4.455 4.170 -0.001 0.000 0.327 193 I C 1.449 177.716 176.117 0.249 0.000 1.422 193 I CA -0.697 60.716 61.300 0.189 0.000 1.150 193 I CB -0.157 37.903 38.000 0.101 0.000 1.192 193 I HN -0.229 nan 8.210 nan 0.000 0.440 194 F N 3.119 123.181 119.950 0.187 0.000 2.053 194 F HA -0.404 4.123 4.527 -0.001 0.000 0.295 194 F C 2.484 178.355 175.800 0.119 0.000 1.102 194 F CA 2.531 60.643 58.000 0.187 0.000 1.225 194 F CB -0.569 38.605 39.000 0.290 0.000 0.961 194 F HN 0.268 nan 8.300 nan 0.000 0.495 195 A N -0.355 122.537 122.820 0.121 0.000 1.852 195 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 195 A C 2.375 179.913 177.584 -0.075 0.000 1.215 195 A CA 2.939 54.958 52.037 -0.030 0.000 0.641 195 A CB -1.610 17.416 19.000 0.042 0.000 0.838 195 A HN 0.496 nan 8.150 nan 0.000 0.450 196 S N -0.547 115.148 115.700 -0.008 0.000 2.389 196 S HA -0.181 4.288 4.470 -0.001 0.000 0.231 196 S C 2.016 176.600 174.600 -0.027 0.000 1.052 196 S CA 1.521 59.715 58.200 -0.009 0.000 1.053 196 S CB -0.890 62.320 63.200 0.018 0.000 0.886 196 S HN 0.883 nan 8.310 nan 0.000 0.456 197 G N 1.224 110.009 108.800 -0.025 0.000 2.408 197 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.217 197 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.217 197 G C 1.311 176.155 174.900 -0.094 0.000 1.150 197 G CA 0.566 45.654 45.100 -0.019 0.000 0.776 197 G HN 0.456 nan 8.290 nan 0.000 0.542 198 L N -0.523 120.566 121.223 -0.223 0.000 2.072 198 L HA 0.040 4.379 4.340 -0.001 0.000 0.205 198 L C 2.687 179.486 176.870 -0.118 0.000 1.079 198 L CA 0.184 54.892 54.840 -0.219 0.000 0.752 198 L CB -0.575 41.275 42.059 -0.347 0.000 0.906 198 L HN 0.144 nan 8.230 nan 0.000 0.436 199 L N 0.794 121.958 121.223 -0.099 0.000 1.997 199 L HA -0.243 4.096 4.340 -0.001 0.000 0.216 199 L C 2.630 179.482 176.870 -0.030 0.000 1.074 199 L CA 2.242 57.049 54.840 -0.054 0.000 0.763 199 L CB -0.710 41.325 42.059 -0.040 0.000 0.890 199 L HN 0.209 nan 8.230 nan 0.000 0.434 200 A N -1.868 120.942 122.820 -0.017 0.000 2.119 200 A HA 0.299 4.618 4.320 -0.001 0.000 0.217 200 A C 1.639 179.226 177.584 0.004 0.000 1.153 200 A CA 1.074 53.116 52.037 0.008 0.000 0.692 200 A CB -0.638 18.381 19.000 0.030 0.000 0.799 200 A HN 0.842 nan 8.150 nan 0.000 0.458 201 G N -2.784 106.005 108.800 -0.018 0.000 2.155 201 G HA2 0.283 4.243 3.960 -0.001 0.000 0.130 201 G HA3 0.283 4.243 3.960 -0.001 0.000 0.130 201 G C 0.223 175.105 174.900 -0.029 0.000 1.027 201 G CA -0.005 45.082 45.100 -0.022 0.000 0.705 201 G HN 1.306 nan 8.290 nan 0.000 0.496 202 A N 0.759 123.556 122.820 -0.038 0.000 2.407 202 A HA 0.556 4.875 4.320 -0.001 0.000 0.248 202 A C 0.882 178.422 177.584 -0.074 0.000 1.082 202 A CA 0.788 52.800 52.037 -0.041 0.000 0.785 202 A CB 0.347 19.343 19.000 -0.008 0.000 1.020 202 A HN 0.847 nan 8.150 nan 0.000 0.489 203 D N 0.026 120.385 120.400 -0.068 0.000 2.696 203 D HA 0.460 5.099 4.640 -0.001 0.000 0.269 203 D C 0.160 176.458 176.300 -0.004 0.000 1.319 203 D CA 0.440 54.407 54.000 -0.057 0.000 0.826 203 D CB -0.065 40.699 40.800 -0.061 0.000 1.086 203 D HN 0.924 nan 8.370 nan 0.000 0.481 204 G N -1.716 107.129 108.800 0.075 0.000 2.322 204 G HA2 0.562 4.521 3.960 -0.001 0.000 0.295 204 G HA3 0.562 4.521 3.960 -0.001 0.000 0.295 204 G C -1.290 173.927 174.900 0.529 0.000 1.369 204 G CA -0.395 44.871 45.100 0.277 0.000 0.821 204 G HN 0.542 nan 8.290 nan 0.000 0.536 205 G N -0.829 108.345 108.800 0.624 0.000 2.766 205 G HA2 0.600 4.559 3.960 -0.001 0.000 0.297 205 G HA3 0.600 4.559 3.960 -0.001 0.000 0.297 205 G C -1.258 173.841 174.900 0.331 0.000 1.431 205 G CA -0.577 44.862 45.100 0.566 0.000 1.042 205 G HN 0.669 nan 8.290 nan 0.000 0.542 206 I N 1.855 122.373 120.570 -0.088 0.000 2.330 206 I HA 0.660 4.830 4.170 -0.001 0.000 0.289 206 I C 0.629 176.319 176.117 -0.711 0.000 1.001 206 I CA -0.400 60.587 61.300 -0.521 0.000 1.193 206 I CB 1.898 39.331 38.000 -0.946 0.000 1.345 206 I HN 0.630 nan 8.210 nan 0.000 0.461 207 G N 2.564 110.609 108.800 -1.258 0.000 2.690 207 G HA2 0.378 4.337 3.960 -0.001 0.000 0.293 207 G HA3 0.378 4.337 3.960 -0.001 0.000 0.293 207 G C 0.213 174.458 174.900 -1.092 0.000 1.399 207 G CA 0.006 44.256 45.100 -1.417 0.000 0.890 207 G HN 0.552 nan 8.290 nan 0.000 0.485 208 S N -0.855 114.483 115.700 -0.603 0.000 2.341 208 S HA -0.115 4.355 4.470 -0.001 0.000 0.216 208 S C 2.370 176.815 174.600 -0.258 0.000 1.034 208 S CA 2.236 60.242 58.200 -0.323 0.000 0.964 208 S CB -0.922 62.219 63.200 -0.099 0.000 0.882 208 S HN 1.326 nan 8.310 nan 0.000 0.469 209 T N -1.303 113.136 114.554 -0.192 0.000 3.139 209 T HA -0.026 4.323 4.350 -0.001 0.000 0.267 209 T C 1.368 176.107 174.700 0.064 0.000 1.164 209 T CA 0.588 62.678 62.100 -0.017 0.000 1.075 209 T CB -0.863 68.054 68.868 0.082 0.000 0.904 209 T HN 0.425 nan 8.240 nan 0.000 0.540 210 Y N 2.301 122.423 120.300 -0.297 0.000 2.333 210 Y HA 0.044 4.594 4.550 -0.000 0.000 0.290 210 Y C 2.344 178.191 175.900 -0.087 0.000 1.144 210 Y CA -0.420 57.520 58.100 -0.267 0.000 1.228 210 Y CB -1.165 37.094 38.460 -0.335 0.000 0.985 210 Y HN 0.378 nan 8.280 nan 0.000 0.542 211 N N 0.773 119.532 118.700 0.098 0.000 2.443 211 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 211 N C 1.731 177.388 175.510 0.246 0.000 1.037 211 N CA 1.667 54.800 53.050 0.138 0.000 0.896 211 N CB -0.086 38.439 38.487 0.064 0.000 0.959 211 N HN 0.577 nan 8.380 nan 0.000 0.442 212 I N -2.726 117.950 120.570 0.176 0.000 3.445 212 I HA 0.176 4.345 4.170 -0.001 0.000 0.288 212 I C 1.030 177.175 176.117 0.047 0.000 1.198 212 I CA 0.388 61.814 61.300 0.210 0.000 1.417 212 I CB 0.156 38.230 38.000 0.124 0.000 1.205 212 I HN -0.120 nan 8.210 nan 0.000 0.448 213 M N 0.678 120.171 119.600 -0.177 0.000 3.287 213 M HA 0.542 5.021 4.480 -0.001 0.000 0.336 213 M C 0.819 176.794 176.300 -0.543 0.000 1.573 213 M CA -0.236 54.568 55.300 -0.826 0.000 0.609 213 M CB 0.391 32.472 32.600 -0.864 0.000 1.421 213 M HN 0.046 nan 8.290 nan 0.000 0.476 214 G N 2.070 110.759 108.800 -0.186 0.000 2.513 214 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.219 214 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.219 214 G C 0.952 175.802 174.900 -0.083 0.000 1.160 214 G CA 1.717 46.760 45.100 -0.094 0.000 0.767 214 G HN 0.943 nan 8.290 nan 0.000 0.571 215 W N 1.098 122.378 121.300 -0.033 0.000 2.317 215 W HA -0.088 4.572 4.660 -0.001 0.000 0.318 215 W C 2.500 178.988 176.519 -0.051 0.000 1.227 215 W CA 1.232 58.553 57.345 -0.040 0.000 1.269 215 W CB -0.661 28.775 29.460 -0.041 0.000 1.155 215 W HN 0.033 nan 8.180 nan 0.000 0.484 216 R N -0.531 119.428 120.500 -0.902 0.000 2.117 216 R HA -0.224 4.116 4.340 -0.001 0.000 0.243 216 R C 2.159 178.168 176.300 -0.485 0.000 1.143 216 R CA 2.296 58.022 56.100 -0.624 0.000 0.968 216 R CB -1.026 28.795 30.300 -0.798 0.000 0.863 216 R HN 0.370 nan 8.270 nan 0.000 0.444 217 Y N 0.570 120.617 120.300 -0.422 0.000 2.184 217 Y HA -0.151 4.399 4.550 -0.001 0.000 0.290 217 Y C 2.742 178.516 175.900 -0.209 0.000 1.129 217 Y CA 0.965 58.783 58.100 -0.469 0.000 1.144 217 Y CB -0.193 37.654 38.460 -1.021 0.000 0.995 217 Y HN -0.022 nan 8.280 nan 0.000 0.513 218 Q N -0.403 119.372 119.800 -0.042 0.000 2.112 218 Q HA -0.155 4.185 4.340 -0.001 0.000 0.206 218 Q C 2.472 178.519 176.000 0.078 0.000 0.987 218 Q CA 1.616 57.447 55.803 0.048 0.000 0.858 218 Q CB -0.915 27.861 28.738 0.063 0.000 0.905 218 Q HN 0.604 nan 8.270 nan 0.000 0.420 219 G N -0.035 108.797 108.800 0.054 0.000 2.572 219 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.216 219 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.216 219 G C 1.501 176.428 174.900 0.045 0.000 1.133 219 G CA -0.036 45.099 45.100 0.058 0.000 0.791 219 G HN 0.240 nan 8.290 nan 0.000 0.538 220 I N 0.525 121.126 120.570 0.051 0.000 2.252 220 I HA -0.133 4.036 4.170 -0.001 0.000 0.245 220 I C 2.672 178.863 176.117 0.125 0.000 1.102 220 I CA 0.498 61.857 61.300 0.098 0.000 1.385 220 I CB -0.115 38.001 38.000 0.193 0.000 1.064 220 I HN 0.005 nan 8.210 nan 0.000 0.414 221 V N 1.017 121.048 119.914 0.196 0.000 2.407 221 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 221 V C 2.466 178.600 176.094 0.065 0.000 1.055 221 V CA 1.917 64.295 62.300 0.130 0.000 1.049 221 V CB -0.814 31.117 31.823 0.180 0.000 0.662 221 V HN 0.411 nan 8.190 nan 0.000 0.455 222 K N 0.671 121.111 120.400 0.066 0.000 1.969 222 K HA -0.227 4.092 4.320 -0.001 0.000 0.216 222 K C 2.292 178.909 176.600 0.029 0.000 1.048 222 K CA 1.882 58.195 56.287 0.044 0.000 0.948 222 K CB -0.584 31.943 32.500 0.046 0.000 0.726 222 K HN 0.356 nan 8.250 nan 0.000 0.442 223 A N 1.309 124.147 122.820 0.029 0.000 1.903 223 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 223 A C 2.233 179.822 177.584 0.008 0.000 1.191 223 A CA 2.003 54.051 52.037 0.017 0.000 0.638 223 A CB -0.923 18.087 19.000 0.016 0.000 0.823 223 A HN 0.407 nan 8.150 nan 0.000 0.451 224 L N -1.238 119.987 121.223 0.004 0.000 2.017 224 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 224 L C 2.665 179.530 176.870 -0.009 0.000 1.073 224 L CA 2.019 56.852 54.840 -0.011 0.000 0.745 224 L CB -0.518 41.521 42.059 -0.034 0.000 0.894 224 L HN 0.397 nan 8.230 nan 0.000 0.432 225 K N 0.239 120.638 120.400 -0.002 0.000 2.103 225 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 225 K C 1.547 178.148 176.600 0.002 0.000 1.048 225 K CA 1.506 57.794 56.287 0.000 0.000 0.930 225 K CB 0.072 32.577 32.500 0.009 0.000 0.716 225 K HN 0.308 nan 8.250 nan 0.000 0.444 226 E N -1.043 119.160 120.200 0.005 0.000 2.437 226 E HA 0.068 4.417 4.350 -0.001 0.000 0.189 226 E C 0.266 176.868 176.600 0.003 0.000 1.054 226 E CA 0.199 56.602 56.400 0.005 0.000 0.874 226 E CB 0.595 30.301 29.700 0.009 0.000 1.011 226 E HN 0.500 nan 8.360 nan 0.000 0.474 227 G N 2.326 111.126 108.800 -0.000 0.000 2.283 227 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.280 227 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.280 227 G C -0.223 174.676 174.900 -0.000 0.000 1.029 227 G CA 0.335 45.434 45.100 -0.002 0.000 0.840 227 G HN 0.223 nan 8.290 nan 0.000 0.505 228 D N -0.162 120.239 120.400 0.002 0.000 2.631 228 D HA 0.312 4.951 4.640 -0.001 0.000 0.227 228 D C 1.740 178.041 176.300 0.002 0.000 1.146 228 D CA -0.490 53.512 54.000 0.004 0.000 1.009 228 D CB 0.076 40.881 40.800 0.007 0.000 1.057 228 D HN 0.358 nan 8.370 nan 0.000 0.509 229 I N 0.706 121.275 120.570 -0.000 0.000 2.315 229 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 229 I C 2.014 178.130 176.117 -0.001 0.000 1.117 229 I CA 0.909 62.208 61.300 -0.002 0.000 1.404 229 I CB 0.410 38.407 38.000 -0.004 0.000 1.071 229 I HN 0.181 nan 8.210 nan 0.000 0.419 230 Q N 0.101 119.901 119.800 0.001 0.000 2.135 230 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 230 Q C 2.077 178.078 176.000 0.002 0.000 0.981 230 Q CA 2.241 58.045 55.803 0.001 0.000 0.856 230 Q CB -0.409 28.330 28.738 0.002 0.000 0.902 230 Q HN 0.544 nan 8.270 nan 0.000 0.425 231 T N 0.892 115.448 114.554 0.003 0.000 2.668 231 T HA -0.070 4.279 4.350 -0.001 0.000 0.258 231 T C 1.874 176.575 174.700 0.001 0.000 1.051 231 T CA 1.439 63.541 62.100 0.004 0.000 1.155 231 T CB -0.559 68.315 68.868 0.009 0.000 0.864 231 T HN 0.410 nan 8.240 nan 0.000 0.413 232 A N 1.484 124.306 122.820 0.003 0.000 1.906 232 A HA -0.383 3.937 4.320 -0.001 0.000 0.222 232 A C 2.258 179.841 177.584 -0.000 0.000 1.282 232 A CA 2.688 54.728 52.037 0.005 0.000 0.675 232 A CB -1.200 17.804 19.000 0.006 0.000 0.838 232 A HN 0.593 nan 8.150 nan 0.000 0.469 233 Q N -1.028 118.772 119.800 -0.000 0.000 2.002 233 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 233 Q C 2.284 178.280 176.000 -0.007 0.000 0.988 233 Q CA 2.051 57.854 55.803 -0.001 0.000 0.843 233 Q CB -0.238 28.500 28.738 0.000 0.000 0.908 233 Q HN 0.738 nan 8.270 nan 0.000 0.420 234 K N 0.569 120.965 120.400 -0.007 0.000 2.071 234 K HA -0.264 4.055 4.320 -0.001 0.000 0.217 234 K C 1.914 178.500 176.600 -0.024 0.000 1.054 234 K CA 1.816 58.097 56.287 -0.009 0.000 0.937 234 K CB -0.361 32.137 32.500 -0.004 0.000 0.719 234 K HN 0.189 nan 8.250 nan 0.000 0.454 235 L N 0.405 121.607 121.223 -0.036 0.000 1.948 235 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 235 L C 2.941 179.750 176.870 -0.103 0.000 1.074 235 L CA 1.661 56.453 54.840 -0.079 0.000 0.753 235 L CB -0.868 41.133 42.059 -0.096 0.000 0.888 235 L HN 0.313 nan 8.230 nan 0.000 0.432 236 Q N 0.226 119.982 119.800 -0.073 0.000 2.156 236 Q HA -0.232 4.107 4.340 -0.001 0.000 0.211 236 Q C 1.997 177.977 176.000 -0.034 0.000 0.995 236 Q CA 2.892 58.666 55.803 -0.047 0.000 0.877 236 Q CB -0.570 28.178 28.738 0.017 0.000 0.920 236 Q HN 0.522 nan 8.270 nan 0.000 0.416 237 T N 0.589 115.129 114.554 -0.023 0.000 2.708 237 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 237 T C 1.412 176.101 174.700 -0.020 0.000 1.037 237 T CA 1.404 63.496 62.100 -0.012 0.000 1.146 237 T CB -0.241 68.623 68.868 -0.007 0.000 0.865 237 T HN 0.339 nan 8.240 nan 0.000 0.435 238 E N 0.540 120.719 120.200 -0.035 0.000 2.152 238 E HA -0.029 4.320 4.350 -0.001 0.000 0.192 238 E C 2.442 179.005 176.600 -0.062 0.000 0.983 238 E CA 0.499 56.876 56.400 -0.038 0.000 0.818 238 E CB -0.546 29.134 29.700 -0.034 0.000 0.758 238 E HN 0.469 nan 8.360 nan 0.000 0.467 239 C N 0.963 120.195 119.300 -0.114 0.000 2.432 239 C HA -0.046 4.414 4.460 -0.001 0.000 0.282 239 C C 2.101 177.083 174.990 -0.014 0.000 1.388 239 C CA 0.590 59.528 59.018 -0.134 0.000 1.777 239 C CB -1.314 26.234 27.740 -0.319 0.000 1.882 239 C HN 0.453 nan 8.230 nan 0.000 0.520 240 N N -0.353 118.346 118.700 -0.001 0.000 2.356 240 N HA 0.002 4.742 4.740 -0.001 0.000 0.178 240 N C 1.628 177.148 175.510 0.016 0.000 1.075 240 N CA 0.219 53.285 53.050 0.027 0.000 0.889 240 N CB 0.101 38.606 38.487 0.030 0.000 0.999 240 N HN 0.477 nan 8.380 nan 0.000 0.464 241 K N 0.605 121.008 120.400 0.005 0.000 2.148 241 K HA -0.016 4.303 4.320 -0.001 0.000 0.204 241 K C 1.752 178.354 176.600 0.005 0.000 1.050 241 K CA 0.660 56.950 56.287 0.005 0.000 0.942 241 K CB 0.155 32.657 32.500 0.005 0.000 0.724 241 K HN -0.029 nan 8.250 nan 0.000 0.446 242 V N 1.552 121.470 119.914 0.007 0.000 2.239 242 V HA -0.224 3.896 4.120 -0.001 0.000 0.242 242 V C 2.097 178.196 176.094 0.007 0.000 1.038 242 V CA 1.557 63.863 62.300 0.010 0.000 1.002 242 V CB -0.342 31.493 31.823 0.019 0.000 0.641 242 V HN 0.265 nan 8.190 nan 0.000 0.449 243 I N 0.512 121.099 120.570 0.027 0.000 2.236 243 I HA -0.339 3.830 4.170 -0.001 0.000 0.249 243 I C 2.281 178.401 176.117 0.006 0.000 1.102 243 I CA 1.850 63.168 61.300 0.031 0.000 1.365 243 I CB -0.681 37.358 38.000 0.066 0.000 1.051 243 I HN 0.381 nan 8.210 nan 0.000 0.420 244 D N 0.773 121.174 120.400 0.002 0.000 2.103 244 D HA -0.217 4.422 4.640 -0.001 0.000 0.190 244 D C 1.945 178.214 176.300 -0.052 0.000 0.997 244 D CA 1.243 55.234 54.000 -0.015 0.000 0.833 244 D CB -0.482 40.314 40.800 -0.007 0.000 0.961 244 D HN 0.162 nan 8.370 nan 0.000 0.447 245 L N 0.575 121.763 121.223 -0.059 0.000 1.970 245 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 245 L C 2.269 179.042 176.870 -0.161 0.000 1.071 245 L CA 1.538 56.306 54.840 -0.120 0.000 0.751 245 L CB -0.794 41.221 42.059 -0.073 0.000 0.889 245 L HN 0.084 nan 8.230 nan 0.000 0.432 246 L N -1.060 120.110 121.223 -0.089 0.000 2.079 246 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 246 L C 2.554 179.372 176.870 -0.088 0.000 1.081 246 L CA 1.460 56.253 54.840 -0.077 0.000 0.752 246 L CB -0.495 41.549 42.059 -0.025 0.000 0.896 246 L HN 0.340 nan 8.230 nan 0.000 0.433 247 I N -0.427 120.102 120.570 -0.069 0.000 2.286 247 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 247 I C 2.567 178.636 176.117 -0.079 0.000 1.115 247 I CA 1.344 62.610 61.300 -0.057 0.000 1.392 247 I CB -0.180 37.805 38.000 -0.026 0.000 1.065 247 I HN 0.221 nan 8.210 nan 0.000 0.418 248 K N 0.029 120.348 120.400 -0.135 0.000 2.217 248 K HA -0.128 4.191 4.320 -0.001 0.000 0.202 248 K C 2.124 178.559 176.600 -0.274 0.000 1.051 248 K CA 1.779 57.953 56.287 -0.189 0.000 0.952 248 K CB -0.014 32.324 32.500 -0.270 0.000 0.736 248 K HN 0.460 nan 8.250 nan 0.000 0.453 249 T N -2.515 111.853 114.554 -0.310 0.000 2.896 249 T HA 0.094 4.444 4.350 -0.001 0.000 0.263 249 T C 0.815 175.497 174.700 -0.031 0.000 1.050 249 T CA 0.614 62.580 62.100 -0.222 0.000 1.140 249 T CB 0.129 68.890 68.868 -0.178 0.000 0.877 249 T HN 0.228 nan 8.240 nan 0.000 0.457 250 G N -0.101 108.667 108.800 -0.054 0.000 3.367 250 G HA2 0.044 4.003 3.960 -0.001 0.000 0.686 250 G HA3 0.044 4.003 3.960 -0.001 0.000 0.686 250 G C 0.106 174.950 174.900 -0.094 0.000 1.146 250 G CA -0.439 44.631 45.100 -0.050 0.000 0.913 250 G HN 0.293 nan 8.290 nan 0.000 0.554 251 V N 3.503 123.323 119.914 -0.156 0.000 2.273 251 V HA 0.020 4.140 4.120 -0.001 0.000 0.242 251 V C 2.618 178.707 176.094 -0.008 0.000 1.035 251 V CA 2.328 64.563 62.300 -0.108 0.000 1.013 251 V CB -0.849 30.884 31.823 -0.150 0.000 0.652 251 V HN 0.685 nan 8.190 nan 0.000 0.452 252 F N 1.896 121.727 119.950 -0.198 0.000 2.046 252 F HA -0.180 4.347 4.527 -0.001 0.000 0.297 252 F C 2.734 178.407 175.800 -0.212 0.000 1.123 252 F CA 1.864 59.717 58.000 -0.246 0.000 1.199 252 F CB -1.522 37.234 39.000 -0.406 0.000 0.972 252 F HN 0.217 nan 8.300 nan 0.000 0.474 253 R N 0.478 120.954 120.500 -0.039 0.000 2.096 253 R HA -0.131 4.209 4.340 -0.001 0.000 0.240 253 R C 2.460 178.743 176.300 -0.030 0.000 1.139 253 R CA 1.637 57.708 56.100 -0.048 0.000 0.952 253 R CB -1.840 28.431 30.300 -0.048 0.000 0.854 253 R HN 0.311 nan 8.270 nan 0.000 0.436 254 G N 2.087 110.874 108.800 -0.022 0.000 2.513 254 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 254 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 254 G C 1.595 176.496 174.900 0.002 0.000 1.160 254 G CA 1.265 46.359 45.100 -0.010 0.000 0.767 254 G HN 0.243 nan 8.290 nan 0.000 0.571 255 L N -0.333 120.895 121.223 0.009 0.000 2.093 255 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 255 L C 2.926 179.785 176.870 -0.017 0.000 1.085 255 L CA 1.119 55.965 54.840 0.010 0.000 0.755 255 L CB -0.257 41.812 42.059 0.017 0.000 0.904 255 L HN 0.151 nan 8.230 nan 0.000 0.435 256 K N -0.533 119.843 120.400 -0.040 0.000 2.025 256 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 256 K C 2.158 178.720 176.600 -0.063 0.000 1.049 256 K CA 1.713 57.958 56.287 -0.070 0.000 0.933 256 K CB -0.237 32.210 32.500 -0.088 0.000 0.714 256 K HN 0.198 nan 8.250 nan 0.000 0.438 257 T N 1.231 115.743 114.554 -0.070 0.000 2.635 257 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 257 T C 1.953 176.624 174.700 -0.048 0.000 1.040 257 T CA 1.445 63.483 62.100 -0.105 0.000 1.156 257 T CB -0.308 68.499 68.868 -0.102 0.000 0.863 257 T HN -0.053 nan 8.240 nan 0.000 0.430 258 V N 1.348 121.271 119.914 0.015 0.000 2.332 258 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 258 V C 2.429 178.533 176.094 0.017 0.000 1.055 258 V CA 1.596 63.938 62.300 0.070 0.000 1.038 258 V CB -0.611 31.259 31.823 0.079 0.000 0.651 258 V HN 0.453 nan 8.190 nan 0.000 0.450 259 L N -0.728 120.466 121.223 -0.048 0.000 2.265 259 L HA -0.185 4.155 4.340 -0.001 0.000 0.215 259 L C 2.461 179.257 176.870 -0.123 0.000 1.117 259 L CA 1.564 56.312 54.840 -0.154 0.000 0.782 259 L CB -0.797 41.159 42.059 -0.170 0.000 0.914 259 L HN 0.505 nan 8.230 nan 0.000 0.441 260 H N -0.378 118.589 119.070 -0.172 0.000 2.307 260 H HA -0.179 4.377 4.556 -0.000 0.000 0.303 260 H C 1.749 177.011 175.328 -0.109 0.000 1.073 260 H CA 1.698 57.629 56.048 -0.194 0.000 1.338 260 H CB 0.049 29.622 29.762 -0.315 0.000 1.389 260 H HN 0.234 nan 8.280 nan 0.000 0.503 261 Y N 0.229 120.486 120.300 -0.071 0.000 2.632 261 Y HA -0.005 4.545 4.550 -0.001 0.000 0.301 261 Y C 1.758 177.594 175.900 -0.107 0.000 1.172 261 Y CA 0.512 58.548 58.100 -0.106 0.000 1.328 261 Y CB -0.222 38.245 38.460 0.012 0.000 1.016 261 Y HN 0.238 nan 8.280 nan 0.000 0.529 262 M N -1.037 118.557 119.600 -0.010 0.000 2.475 262 M HA 0.130 4.610 4.480 -0.001 0.000 0.283 262 M C -0.298 175.915 176.300 -0.146 0.000 1.165 262 M CA 0.222 55.477 55.300 -0.074 0.000 0.976 262 M CB 0.198 32.721 32.600 -0.128 0.000 1.428 262 M HN -0.014 nan 8.290 nan 0.000 0.495 263 D N -1.563 118.745 120.400 -0.154 0.000 3.059 263 D HA -0.169 4.471 4.640 -0.001 0.000 0.220 263 D C 0.799 177.008 176.300 -0.153 0.000 1.169 263 D CA 0.419 54.328 54.000 -0.151 0.000 0.902 263 D CB -1.195 39.551 40.800 -0.090 0.000 1.116 263 D HN 0.232 nan 8.370 nan 0.000 0.417 264 V N -0.967 118.816 119.914 -0.219 0.000 2.685 264 V HA 0.055 4.175 4.120 -0.001 0.000 0.244 264 V C 1.025 177.045 176.094 -0.123 0.000 1.054 264 V CA 0.734 62.905 62.300 -0.216 0.000 1.076 264 V CB 0.611 32.175 31.823 -0.431 0.000 0.725 264 V HN 0.119 nan 8.190 nan 0.000 0.467 265 V N 0.299 120.154 119.914 -0.097 0.000 2.409 265 V HA 0.292 4.412 4.120 -0.001 0.000 0.291 265 V C 1.031 177.153 176.094 0.047 0.000 1.020 265 V CA 0.001 62.276 62.300 -0.041 0.000 0.848 265 V CB 1.573 33.360 31.823 -0.060 0.000 0.990 265 V HN 0.307 nan 8.190 nan 0.000 0.430 266 S N 3.503 119.227 115.700 0.040 0.000 2.368 266 S HA -0.018 4.451 4.470 -0.001 0.000 0.225 266 S C 0.527 175.207 174.600 0.133 0.000 1.030 266 S CA 0.946 59.197 58.200 0.086 0.000 0.999 266 S CB 0.100 63.325 63.200 0.040 0.000 0.844 266 S HN 0.563 nan 8.310 nan 0.000 0.459 267 V N 2.638 122.572 119.914 0.032 0.000 2.623 267 V HA 0.340 4.459 4.120 -0.001 0.000 0.304 267 V C -2.562 173.473 176.094 -0.099 0.000 1.054 267 V CA -1.699 60.561 62.300 -0.067 0.000 0.882 267 V CB 2.133 33.943 31.823 -0.023 0.000 1.002 267 V HN 0.035 nan 8.190 nan 0.000 0.424 268 P HA 0.326 nan 4.420 nan 0.000 0.220 268 P C -0.534 176.716 177.300 -0.083 0.000 1.793 268 P CA 0.039 63.042 63.100 -0.163 0.000 0.917 268 P CB 0.326 31.859 31.700 -0.278 0.000 1.755 269 L N -0.106 121.109 121.223 -0.014 0.000 2.330 269 L HA 0.497 4.837 4.340 -0.001 0.000 0.271 269 L C 0.257 177.224 176.870 0.161 0.000 1.013 269 L CA -0.793 54.081 54.840 0.057 0.000 0.816 269 L CB 2.053 44.156 42.059 0.074 0.000 1.287 269 L HN 0.066 nan 8.230 nan 0.000 0.435 270 C N 0.843 120.241 119.300 0.164 0.000 2.407 270 C HA 0.528 4.987 4.460 -0.001 0.000 0.366 270 C C 0.518 175.677 174.990 0.281 0.000 1.213 270 C CA -0.793 58.378 59.018 0.255 0.000 2.011 270 C CB 1.846 29.611 27.740 0.042 0.000 2.306 270 C HN 0.752 nan 8.230 nan 0.000 0.527 271 R N 0.975 121.661 120.500 0.310 0.000 2.560 271 R HA 0.264 4.603 4.340 -0.001 0.000 0.270 271 R C -0.188 176.226 176.300 0.190 0.000 1.074 271 R CA -0.452 55.711 56.100 0.105 0.000 1.140 271 R CB 0.501 30.758 30.300 -0.071 0.000 1.073 271 R HN 0.519 nan 8.270 nan 0.000 0.527 272 K N 2.192 122.634 120.400 0.070 0.000 2.326 272 K HA 0.075 4.395 4.320 -0.001 0.000 0.275 272 K C -1.639 174.975 176.600 0.023 0.000 1.018 272 K CA -1.235 55.085 56.287 0.056 0.000 0.962 272 K CB 0.657 33.166 32.500 0.015 0.000 0.953 272 K HN 0.432 nan 8.250 nan 0.000 0.475 273 P HA 0.059 nan 4.420 nan 0.000 0.240 273 P C -0.182 177.105 177.300 -0.022 0.000 1.190 273 P CA 0.065 63.135 63.100 -0.051 0.000 0.781 273 P CB 0.135 31.768 31.700 -0.110 0.000 0.931 274 F N 1.283 121.259 119.950 0.043 0.000 2.571 274 F HA 0.222 4.749 4.527 0.000 0.000 0.390 274 F C 1.829 177.653 175.800 0.040 0.000 1.043 274 F CA 0.356 58.384 58.000 0.046 0.000 1.164 274 F CB -0.425 38.627 39.000 0.086 0.000 1.049 274 F HN -0.072 nan 8.300 nan 0.000 0.552 275 G N 4.562 113.489 108.800 0.211 0.000 2.508 275 G HA2 0.516 4.476 3.960 -0.001 0.000 0.278 275 G HA3 0.516 4.476 3.960 -0.001 0.000 0.278 275 G C -2.464 172.511 174.900 0.125 0.000 1.389 275 G CA -1.005 44.175 45.100 0.133 0.000 1.050 275 G HN 0.414 nan 8.290 nan 0.000 0.522 276 P HA 0.319 nan 4.420 nan 0.000 0.278 276 P C -0.393 176.945 177.300 0.063 0.000 1.266 276 P CA -0.460 62.673 63.100 0.055 0.000 0.807 276 P CB 1.229 32.948 31.700 0.031 0.000 1.094 277 V N 1.616 121.561 119.914 0.050 0.000 2.572 277 V HA 0.009 4.128 4.120 -0.001 0.000 0.291 277 V C 1.120 177.273 176.094 0.098 0.000 1.039 277 V CA -0.006 62.346 62.300 0.086 0.000 1.055 277 V CB -0.140 31.728 31.823 0.074 0.000 0.969 277 V HN 0.630 nan 8.190 nan 0.000 0.482 278 D N 3.841 124.324 120.400 0.138 0.000 2.515 278 D HA -0.072 4.567 4.640 -0.001 0.000 0.232 278 D C 1.257 177.587 176.300 0.050 0.000 1.157 278 D CA 0.221 54.261 54.000 0.068 0.000 0.871 278 D CB 0.928 41.735 40.800 0.013 0.000 1.200 278 D HN 0.628 nan 8.370 nan 0.000 0.466 279 E N 2.830 123.032 120.200 0.004 0.000 2.077 279 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 279 E C 1.844 178.447 176.600 0.004 0.000 0.989 279 E CA 0.999 57.410 56.400 0.017 0.000 0.800 279 E CB -0.160 29.544 29.700 0.006 0.000 0.746 279 E HN 0.663 nan 8.360 nan 0.000 0.452 280 K N 0.184 120.528 120.400 -0.093 0.000 2.281 280 K HA -0.156 4.163 4.320 -0.001 0.000 0.203 280 K C 1.329 177.876 176.600 -0.088 0.000 1.046 280 K CA 1.200 57.403 56.287 -0.140 0.000 0.938 280 K CB -0.313 32.032 32.500 -0.258 0.000 0.737 280 K HN 0.126 nan 8.250 nan 0.000 0.458 281 Y N 1.353 121.681 120.300 0.048 0.000 2.490 281 Y HA 0.186 4.736 4.550 -0.001 0.000 0.281 281 Y C 1.784 177.735 175.900 0.085 0.000 1.174 281 Y CA -0.371 57.762 58.100 0.056 0.000 1.295 281 Y CB -0.155 38.334 38.460 0.048 0.000 1.062 281 Y HN -0.060 nan 8.280 nan 0.000 0.522 282 L N 0.128 121.490 121.223 0.231 0.000 2.093 282 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 282 L C -0.359 176.641 176.870 0.217 0.000 1.085 282 L CA 0.994 55.994 54.840 0.265 0.000 0.755 282 L CB -1.547 40.665 42.059 0.254 0.000 0.904 282 L HN 0.137 nan 8.230 nan 0.000 0.435 283 P HA -0.185 nan 4.420 nan 0.000 0.214 283 P C 1.287 178.626 177.300 0.065 0.000 1.163 283 P CA 1.371 64.505 63.100 0.057 0.000 0.883 283 P CB 0.073 31.803 31.700 0.049 0.000 0.788 284 E N -0.646 119.619 120.200 0.109 0.000 2.077 284 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 284 E C 2.090 178.750 176.600 0.101 0.000 0.989 284 E CA 0.891 57.350 56.400 0.098 0.000 0.800 284 E CB -0.748 29.022 29.700 0.118 0.000 0.746 284 E HN 0.157 nan 8.360 nan 0.000 0.452 285 L N 0.892 122.204 121.223 0.147 0.000 2.042 285 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 285 L C 2.549 179.552 176.870 0.222 0.000 1.076 285 L CA 1.451 56.402 54.840 0.184 0.000 0.749 285 L CB -0.269 41.930 42.059 0.234 0.000 0.893 285 L HN 0.051 nan 8.230 nan 0.000 0.432 286 K N 0.083 120.581 120.400 0.164 0.000 2.026 286 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 286 K C 2.093 178.658 176.600 -0.057 0.000 1.048 286 K CA 1.431 57.643 56.287 -0.125 0.000 0.929 286 K CB -0.195 31.979 32.500 -0.543 0.000 0.713 286 K HN 0.232 nan 8.250 nan 0.000 0.439 287 A N 1.259 124.068 122.820 -0.018 0.000 1.883 287 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 287 A C 2.117 179.722 177.584 0.036 0.000 1.186 287 A CA 1.654 53.693 52.037 0.003 0.000 0.624 287 A CB -0.858 18.151 19.000 0.014 0.000 0.822 287 A HN 0.437 nan 8.150 nan 0.000 0.444 288 L N -0.039 121.221 121.223 0.061 0.000 2.012 288 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 288 L C 2.604 179.533 176.870 0.098 0.000 1.073 288 L CA 2.408 57.294 54.840 0.077 0.000 0.748 288 L CB -1.098 41.009 42.059 0.080 0.000 0.891 288 L HN 0.359 nan 8.230 nan 0.000 0.431 289 A N -1.055 121.833 122.820 0.114 0.000 1.865 289 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 289 A C 2.234 179.880 177.584 0.103 0.000 1.191 289 A CA 2.001 54.116 52.037 0.130 0.000 0.623 289 A CB -0.730 18.375 19.000 0.175 0.000 0.826 289 A HN 0.686 nan 8.150 nan 0.000 0.444 290 Q N -1.267 118.569 119.800 0.060 0.000 2.482 290 Q HA -0.035 4.305 4.340 -0.001 0.000 0.209 290 Q C 1.873 177.903 176.000 0.050 0.000 0.961 290 Q CA 0.352 56.179 55.803 0.040 0.000 0.945 290 Q CB 0.143 28.880 28.738 -0.002 0.000 1.012 290 Q HN 0.686 nan 8.270 nan 0.000 0.515 291 Q N 0.051 119.892 119.800 0.069 0.000 2.376 291 Q HA 0.030 4.370 4.340 -0.001 0.000 0.206 291 Q C 1.606 177.678 176.000 0.119 0.000 0.921 291 Q CA 0.343 56.191 55.803 0.076 0.000 0.911 291 Q CB 0.449 29.227 28.738 0.067 0.000 1.032 291 Q HN 0.426 nan 8.270 nan 0.000 0.510 292 L N -0.160 121.158 121.223 0.159 0.000 2.375 292 L HA 0.053 4.393 4.340 -0.001 0.000 0.215 292 L C 2.202 179.230 176.870 0.265 0.000 1.108 292 L CA 0.318 55.318 54.840 0.267 0.000 0.830 292 L CB -0.051 42.190 42.059 0.304 0.000 0.959 292 L HN 0.224 nan 8.230 nan 0.000 0.457 293 M N -1.185 118.511 119.600 0.160 0.000 2.388 293 M HA -0.111 4.368 4.480 -0.001 0.000 0.265 293 M C 2.172 178.485 176.300 0.021 0.000 1.088 293 M CA 0.889 56.245 55.300 0.093 0.000 1.134 293 M CB -0.075 32.576 32.600 0.085 0.000 1.384 293 M HN 0.195 nan 8.290 nan 0.000 0.447 294 Q N 0.985 120.809 119.800 0.040 0.000 2.045 294 Q HA -0.231 4.108 4.340 -0.001 0.000 0.206 294 Q C 1.699 177.688 176.000 -0.019 0.000 0.991 294 Q CA 1.828 57.639 55.803 0.014 0.000 0.851 294 Q CB -0.764 27.993 28.738 0.033 0.000 0.911 294 Q HN 0.628 nan 8.270 nan 0.000 0.418 295 E N 0.341 120.544 120.200 0.005 0.000 2.033 295 E HA -0.174 4.175 4.350 -0.001 0.000 0.199 295 E C 1.204 177.679 176.600 -0.208 0.000 1.011 295 E CA 1.046 57.429 56.400 -0.029 0.000 0.815 295 E CB 0.054 29.846 29.700 0.153 0.000 0.755 295 E HN 0.013 nan 8.360 nan 0.000 0.451 296 R N 0.000 120.236 120.500 -0.440 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 296 R CA 0.000 55.753 56.100 -0.579 0.000 0.921 296 R CB 0.000 29.559 30.300 -1.235 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535