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 3lcx_1_D DATA FIRST_RESID 4 DATA SEQUENCE NLRGVMAALL TPFDQQQALD KASLRRLVQF NIQQGIDGLY VGGSTGEAFV DATA SEQUENCE QSLSERAQVL EIVAEEAKGK IKLIAHVGCV STAESQQLAA SAKRHGFDAV DATA SEQUENCE SAVTPFYYPF SLEEHCDHYR AIIDSADGLP MVVYNIPALS GVKLTLGQIY DATA SEQUENCE TLVTLPGVGA LKQTSGDLYQ MEQIRREHPD LVLYNGYDEI FASGLLAGAD DATA SEQUENCE GGIGSTYNIM GWRYQGIVKA LKEGDIQTAQ KLQTECNKVI DLLIKTGIFR DATA SEQUENCE GLKTVLHYMD VISVPLCRKP FGPVDEKCLP ELKALAQQLM Q 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 0.000 175.547 175.510 0.061 0.000 1.280 4 N CA 0.000 53.072 53.050 0.037 0.000 0.885 4 N CB 0.000 38.507 38.487 0.034 0.000 1.341 5 L N 0.795 122.061 121.223 0.073 0.000 2.567 5 L HA 0.304 4.645 4.340 0.000 0.000 0.225 5 L C 0.669 177.637 176.870 0.163 0.000 1.119 5 L CA -0.121 54.803 54.840 0.140 0.000 0.871 5 L CB -0.034 42.131 42.059 0.177 0.000 1.036 5 L HN -0.072 nan 8.230 nan 0.000 0.459 6 R N 0.760 121.295 120.500 0.058 0.000 2.698 6 R HA 0.381 4.722 4.340 0.000 0.000 0.266 6 R C 0.421 176.799 176.300 0.129 0.000 1.026 6 R CA 0.743 56.856 56.100 0.023 0.000 1.102 6 R CB 0.157 30.449 30.300 -0.013 0.000 0.978 6 R HN 0.210 nan 8.270 nan 0.000 0.436 7 G N -0.088 108.822 108.800 0.183 0.000 2.357 7 G HA2 0.026 3.986 3.960 0.000 0.000 0.289 7 G HA3 0.026 3.986 3.960 0.000 0.000 0.289 7 G C -1.695 173.381 174.900 0.293 0.000 1.302 7 G CA -1.007 44.219 45.100 0.211 0.000 0.936 7 G HN 0.403 nan 8.290 nan 0.000 0.513 8 V N 0.792 120.839 119.914 0.222 0.000 2.293 8 V HA 0.651 4.771 4.120 0.000 0.000 0.275 8 V C -0.090 176.125 176.094 0.202 0.000 1.021 8 V CA -0.118 62.310 62.300 0.213 0.000 0.815 8 V CB 0.956 32.805 31.823 0.043 0.000 1.025 8 V HN 0.623 nan 8.190 nan 0.000 0.448 9 M N 4.355 124.086 119.600 0.218 0.000 2.227 9 M HA 0.679 5.159 4.480 0.000 0.000 0.335 9 M C 0.183 176.508 176.300 0.041 0.000 1.053 9 M CA -0.055 55.302 55.300 0.095 0.000 0.973 9 M CB 1.808 34.379 32.600 -0.048 0.000 1.623 9 M HN 0.645 nan 8.290 nan 0.000 0.434 10 A N 2.793 125.659 122.820 0.076 0.000 2.401 10 A HA 0.711 5.031 4.320 0.000 0.000 0.259 10 A C 0.046 177.556 177.584 -0.123 0.000 1.103 10 A CA -0.525 51.483 52.037 -0.048 0.000 0.789 10 A CB 0.042 19.082 19.000 0.066 0.000 1.035 10 A HN 0.921 nan 8.150 nan 0.000 0.491 11 A N 2.842 125.517 122.820 -0.241 0.000 2.415 11 A HA 0.485 4.806 4.320 0.000 0.000 0.309 11 A C 0.040 177.564 177.584 -0.099 0.000 1.356 11 A CA -0.375 51.585 52.037 -0.128 0.000 0.998 11 A CB -0.482 18.390 19.000 -0.213 0.000 1.145 11 A HN 1.092 nan 8.150 nan 0.000 0.545 12 L N 3.659 124.846 121.223 -0.059 0.000 2.499 12 L HA 0.141 4.481 4.340 0.000 0.000 0.273 12 L C -0.106 176.672 176.870 -0.153 0.000 1.195 12 L CA 0.101 54.893 54.840 -0.080 0.000 0.882 12 L CB 0.178 42.206 42.059 -0.052 0.000 1.133 12 L HN 0.518 nan 8.230 nan 0.000 0.483 13 L N 4.054 125.178 121.223 -0.165 0.000 2.439 13 L HA 0.368 4.709 4.340 0.000 0.000 0.261 13 L C 0.418 177.122 176.870 -0.276 0.000 1.153 13 L CA 0.010 54.699 54.840 -0.252 0.000 0.808 13 L CB 0.857 42.789 42.059 -0.211 0.000 1.126 13 L HN 0.609 nan 8.230 nan 0.000 0.460 14 T N 3.028 117.344 114.554 -0.396 0.000 2.842 14 T HA 0.388 4.738 4.350 0.000 0.000 0.308 14 T C -2.441 171.758 174.700 -0.835 0.000 1.041 14 T CA -1.103 60.690 62.100 -0.512 0.000 0.964 14 T CB 1.435 70.014 68.868 -0.482 0.000 0.972 14 T HN 0.274 nan 8.240 nan 0.000 0.460 15 P HA 0.393 nan 4.420 nan 0.000 0.276 15 P C -0.857 176.113 177.300 -0.550 0.000 1.235 15 P CA -0.361 62.445 63.100 -0.489 0.000 0.772 15 P CB 0.340 31.898 31.700 -0.236 0.000 0.871 16 F N 1.590 121.512 119.950 -0.047 0.000 2.541 16 F HA 0.381 4.908 4.527 0.000 0.000 0.331 16 F C 0.985 176.766 175.800 -0.031 0.000 1.057 16 F CA -0.796 57.184 58.000 -0.034 0.000 0.975 16 F CB 0.677 39.660 39.000 -0.028 0.000 1.246 16 F HN 0.269 nan 8.300 nan 0.000 0.484 17 D N -0.362 120.156 120.400 0.196 0.000 2.478 17 D HA 0.132 4.772 4.640 0.000 0.000 0.263 17 D C 0.717 177.063 176.300 0.076 0.000 1.153 17 D CA -0.402 53.654 54.000 0.093 0.000 1.038 17 D CB 0.481 41.321 40.800 0.067 0.000 1.120 17 D HN 0.300 nan 8.370 nan 0.000 0.564 18 Q N -0.799 119.024 119.800 0.039 0.000 2.248 18 Q HA -0.177 4.163 4.340 0.000 0.000 0.208 18 Q C 1.201 177.211 176.000 0.017 0.000 0.984 18 Q CA 1.516 57.333 55.803 0.023 0.000 0.875 18 Q CB -0.229 28.517 28.738 0.012 0.000 0.910 18 Q HN 0.549 nan 8.270 nan 0.000 0.433 19 Q N -0.209 119.602 119.800 0.018 0.000 2.280 19 Q HA 0.090 4.431 4.340 0.000 0.000 0.202 19 Q C -0.195 175.790 176.000 -0.024 0.000 0.903 19 Q CA -0.009 55.794 55.803 -0.000 0.000 0.948 19 Q CB 0.453 29.192 28.738 0.003 0.000 1.058 19 Q HN 0.243 nan 8.270 nan 0.000 0.493 20 Q N -2.068 117.721 119.800 -0.018 0.000 2.489 20 Q HA -0.232 4.108 4.340 0.000 0.000 0.259 20 Q C -0.552 175.351 176.000 -0.161 0.000 0.934 20 Q CA 0.467 56.189 55.803 -0.136 0.000 1.131 20 Q CB -1.798 26.810 28.738 -0.218 0.000 1.472 20 Q HN 0.457 nan 8.270 nan 0.000 0.560 21 A N 0.406 123.244 122.820 0.029 0.000 2.282 21 A HA 0.663 4.984 4.320 0.000 0.000 0.319 21 A C -0.104 177.630 177.584 0.251 0.000 1.121 21 A CA -0.578 51.510 52.037 0.084 0.000 0.836 21 A CB 0.721 19.751 19.000 0.050 0.000 1.146 21 A HN 0.284 nan 8.150 nan 0.000 0.494 22 L N 0.899 122.265 121.223 0.239 0.000 2.540 22 L HA 0.153 4.493 4.340 0.000 0.000 0.276 22 L C -0.175 176.755 176.870 0.099 0.000 1.212 22 L CA 0.537 55.499 54.840 0.203 0.000 0.893 22 L CB 0.205 42.331 42.059 0.112 0.000 1.138 22 L HN 0.635 nan 8.230 nan 0.000 0.491 23 D N 4.143 124.569 120.400 0.043 0.000 2.485 23 D HA 0.151 4.791 4.640 0.000 0.000 0.221 23 D C 0.751 177.041 176.300 -0.017 0.000 1.112 23 D CA -0.204 53.804 54.000 0.013 0.000 0.911 23 D CB 0.687 41.486 40.800 -0.002 0.000 1.019 23 D HN 0.639 nan 8.370 nan 0.000 0.516 24 K N 1.786 122.183 120.400 -0.005 0.000 2.032 24 K HA -0.162 4.158 4.320 0.000 0.000 0.209 24 K C 1.849 178.439 176.600 -0.017 0.000 1.048 24 K CA 1.493 57.772 56.287 -0.013 0.000 0.927 24 K CB 0.039 32.536 32.500 -0.005 0.000 0.712 24 K HN 0.409 nan 8.250 nan 0.000 0.441 25 A N 1.030 123.844 122.820 -0.009 0.000 1.933 25 A HA -0.151 4.169 4.320 0.000 0.000 0.218 25 A C 2.180 179.756 177.584 -0.014 0.000 1.175 25 A CA 1.884 53.916 52.037 -0.008 0.000 0.628 25 A CB -0.436 18.563 19.000 -0.001 0.000 0.814 25 A HN 0.191 nan 8.150 nan 0.000 0.444 26 S N -0.548 115.138 115.700 -0.024 0.000 2.406 26 S HA 0.026 4.496 4.470 0.000 0.000 0.228 26 S C 1.790 176.360 174.600 -0.049 0.000 1.020 26 S CA 0.774 58.952 58.200 -0.037 0.000 0.965 26 S CB -0.284 62.888 63.200 -0.048 0.000 0.798 26 S HN 0.525 nan 8.310 nan 0.000 0.488 27 L N 1.602 122.791 121.223 -0.057 0.000 2.056 27 L HA -0.085 4.255 4.340 0.000 0.000 0.207 27 L C 2.521 179.373 176.870 -0.030 0.000 1.078 27 L CA 1.385 56.187 54.840 -0.062 0.000 0.749 27 L CB -0.243 41.775 42.059 -0.068 0.000 0.901 27 L HN 0.286 nan 8.230 nan 0.000 0.433 28 R N -0.659 119.829 120.500 -0.020 0.000 2.081 28 R HA -0.188 4.153 4.340 0.000 0.000 0.235 28 R C 2.330 178.638 176.300 0.012 0.000 1.131 28 R CA 1.228 57.324 56.100 -0.006 0.000 0.960 28 R CB -0.330 29.966 30.300 -0.006 0.000 0.856 28 R HN 0.361 nan 8.270 nan 0.000 0.436 29 R N 0.587 121.094 120.500 0.011 0.000 2.073 29 R HA -0.144 4.196 4.340 0.000 0.000 0.234 29 R C 2.327 178.672 176.300 0.074 0.000 1.134 29 R CA 1.281 57.401 56.100 0.034 0.000 0.952 29 R CB -0.404 29.899 30.300 0.005 0.000 0.850 29 R HN 0.088 nan 8.270 nan 0.000 0.433 30 L N 0.525 121.773 121.223 0.041 0.000 2.083 30 L HA -0.148 4.192 4.340 0.000 0.000 0.209 30 L C 1.977 178.921 176.870 0.122 0.000 1.083 30 L CA 1.568 56.456 54.840 0.080 0.000 0.752 30 L CB -0.332 41.730 42.059 0.006 0.000 0.899 30 L HN -0.041 nan 8.230 nan 0.000 0.433 31 V N -0.479 119.472 119.914 0.062 0.000 2.295 31 V HA -0.270 3.850 4.120 0.000 0.000 0.246 31 V C 2.680 178.811 176.094 0.061 0.000 1.049 31 V CA 1.694 64.022 62.300 0.046 0.000 1.024 31 V CB -0.662 31.166 31.823 0.010 0.000 0.648 31 V HN 0.506 nan 8.190 nan 0.000 0.447 32 Q N -0.890 118.951 119.800 0.069 0.000 2.084 32 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 32 Q C 2.111 178.167 176.000 0.094 0.000 0.978 32 Q CA 1.847 57.688 55.803 0.064 0.000 0.844 32 Q CB -0.707 28.068 28.738 0.062 0.000 0.898 32 Q HN 0.658 nan 8.270 nan 0.000 0.426 33 F N 2.362 122.321 119.950 0.015 0.000 2.126 33 F HA -0.204 4.323 4.527 0.000 0.000 0.299 33 F C 1.833 177.667 175.800 0.057 0.000 1.096 33 F CA 1.282 59.303 58.000 0.034 0.000 1.255 33 F CB -0.229 38.794 39.000 0.038 0.000 0.997 33 F HN 0.102 nan 8.300 nan 0.000 0.479 34 N N 0.772 119.497 118.700 0.042 0.000 2.142 34 N HA -0.173 4.567 4.740 0.000 0.000 0.186 34 N C 2.080 177.551 175.510 -0.065 0.000 1.023 34 N CA 1.894 54.930 53.050 -0.024 0.000 0.852 34 N CB -0.325 38.204 38.487 0.069 0.000 0.998 34 N HN 0.358 nan 8.380 nan 0.000 0.424 35 I N 1.809 122.358 120.570 -0.036 0.000 2.127 35 I HA -0.274 3.896 4.170 0.000 0.000 0.241 35 I C 2.272 178.348 176.117 -0.067 0.000 1.075 35 I CA 1.086 62.365 61.300 -0.036 0.000 1.334 35 I CB -0.294 37.693 38.000 -0.022 0.000 1.040 35 I HN 0.073 nan 8.210 nan 0.000 0.405 36 Q N 0.255 119.995 119.800 -0.100 0.000 2.297 36 Q HA -0.284 4.056 4.340 0.000 0.000 0.208 36 Q C 2.013 177.913 176.000 -0.167 0.000 0.981 36 Q CA 1.402 57.130 55.803 -0.125 0.000 0.876 36 Q CB -0.443 28.217 28.738 -0.130 0.000 0.921 36 Q HN 0.621 nan 8.270 nan 0.000 0.446 37 Q N -0.732 118.944 119.800 -0.207 0.000 2.378 37 Q HA 0.012 4.352 4.340 0.000 0.000 0.205 37 Q C 0.470 176.462 176.000 -0.013 0.000 0.954 37 Q CA 0.781 56.506 55.803 -0.130 0.000 0.901 37 Q CB 0.252 28.913 28.738 -0.129 0.000 0.981 37 Q HN 0.522 nan 8.270 nan 0.000 0.483 38 G N 0.719 109.503 108.800 -0.026 0.000 2.134 38 G HA2 -0.254 3.706 3.960 0.000 0.000 0.209 38 G HA3 -0.254 3.706 3.960 0.000 0.000 0.209 38 G C -0.114 174.800 174.900 0.023 0.000 0.993 38 G CA 0.061 45.164 45.100 0.004 0.000 0.669 38 G HN 0.330 nan 8.290 nan 0.000 0.519 39 I N 1.125 121.708 120.570 0.021 0.000 2.754 39 I HA 0.295 4.465 4.170 0.000 0.000 0.285 39 I C 1.149 177.290 176.117 0.040 0.000 1.166 39 I CA -0.242 61.082 61.300 0.040 0.000 1.417 39 I CB 0.695 38.726 38.000 0.052 0.000 1.382 39 I HN 0.122 nan 8.210 nan 0.000 0.588 40 D N 4.734 125.170 120.400 0.059 0.000 2.317 40 D HA 0.190 4.830 4.640 0.000 0.000 0.211 40 D C 0.606 176.939 176.300 0.055 0.000 0.966 40 D CA 1.032 55.069 54.000 0.061 0.000 0.876 40 D CB 0.192 41.044 40.800 0.088 0.000 0.927 40 D HN 0.685 nan 8.370 nan 0.000 0.519 41 G N -0.854 107.978 108.800 0.054 0.000 2.340 41 G HA2 0.478 4.438 3.960 0.000 0.000 0.299 41 G HA3 0.478 4.438 3.960 0.000 0.000 0.299 41 G C -2.006 172.917 174.900 0.038 0.000 1.291 41 G CA -0.860 44.262 45.100 0.037 0.000 0.841 41 G HN 0.035 nan 8.290 nan 0.000 0.500 42 L N -0.183 121.060 121.223 0.032 0.000 2.401 42 L HA 0.523 4.864 4.340 0.000 0.000 0.266 42 L C -1.493 175.430 176.870 0.088 0.000 0.991 42 L CA -0.945 53.921 54.840 0.044 0.000 0.818 42 L CB 2.727 44.801 42.059 0.026 0.000 1.321 42 L HN 0.648 nan 8.230 nan 0.000 0.413 43 Y N 3.441 123.689 120.300 -0.087 0.000 2.417 43 Y HA 0.577 5.127 4.550 0.000 0.000 0.336 43 Y C -0.685 175.171 175.900 -0.074 0.000 0.961 43 Y CA -0.621 57.414 58.100 -0.108 0.000 1.215 43 Y CB 1.474 39.785 38.460 -0.248 0.000 1.120 43 Y HN 0.290 nan 8.280 nan 0.000 0.499 44 V N 5.811 125.605 119.914 -0.199 0.000 2.667 44 V HA 0.813 4.933 4.120 0.000 0.000 0.308 44 V C 0.401 176.343 176.094 -0.254 0.000 1.048 44 V CA 0.126 62.332 62.300 -0.158 0.000 0.928 44 V CB 1.222 33.049 31.823 0.007 0.000 1.004 44 V HN 1.183 nan 8.190 nan 0.000 0.444 45 G N 3.521 112.209 108.800 -0.185 0.000 2.137 45 G HA2 -0.085 3.875 3.960 0.000 0.000 0.237 45 G HA3 -0.085 3.875 3.960 0.000 0.000 0.237 45 G C 0.500 175.328 174.900 -0.118 0.000 1.002 45 G CA 0.344 45.352 45.100 -0.154 0.000 0.702 45 G HN 1.707 nan 8.290 nan 0.000 0.515 46 G N -0.568 108.120 108.800 -0.187 0.000 2.531 46 G HA2 0.595 4.555 3.960 0.000 0.000 0.281 46 G HA3 0.595 4.555 3.960 0.000 0.000 0.281 46 G C 1.311 176.077 174.900 -0.223 0.000 1.382 46 G CA 0.893 45.869 45.100 -0.206 0.000 1.045 46 G HN 0.677 nan 8.290 nan 0.000 0.533 47 S N -0.655 115.020 115.700 -0.041 0.000 2.374 47 S HA -0.166 4.304 4.470 0.000 0.000 0.227 47 S C 2.425 176.916 174.600 -0.183 0.000 1.037 47 S CA 2.011 60.256 58.200 0.075 0.000 1.024 47 S CB -0.541 62.861 63.200 0.336 0.000 0.861 47 S HN 0.589 nan 8.310 nan 0.000 0.456 48 T N 1.354 115.734 114.554 -0.291 0.000 2.881 48 T HA -0.009 4.342 4.350 0.000 0.000 0.270 48 T C 1.800 176.046 174.700 -0.757 0.000 1.068 48 T CA 1.211 62.840 62.100 -0.785 0.000 1.131 48 T CB -0.483 68.201 68.868 -0.305 0.000 0.871 48 T HN 0.576 nan 8.240 nan 0.000 0.479 49 G N 0.259 108.806 108.800 -0.422 0.000 2.920 49 G HA2 0.119 4.079 3.960 0.000 0.000 0.208 49 G HA3 0.119 4.079 3.960 0.000 0.000 0.208 49 G C 0.257 174.999 174.900 -0.262 0.000 1.159 49 G CA -0.113 44.793 45.100 -0.323 0.000 0.784 49 G HN 0.561 nan 8.290 nan 0.000 0.535 50 E N -1.603 118.423 120.200 -0.291 0.000 2.637 50 E HA -0.290 4.060 4.350 0.000 0.000 0.265 50 E C 1.737 178.317 176.600 -0.034 0.000 1.073 50 E CA 0.085 56.458 56.400 -0.045 0.000 0.778 50 E CB -1.377 28.410 29.700 0.145 0.000 1.362 50 E HN 0.508 nan 8.360 nan 0.000 0.413 51 A N -0.114 122.561 122.820 -0.242 0.000 1.940 51 A HA -0.164 4.157 4.320 0.000 0.000 0.219 51 A C 1.424 178.866 177.584 -0.236 0.000 1.176 51 A CA 1.597 53.449 52.037 -0.308 0.000 0.631 51 A CB -0.429 18.267 19.000 -0.506 0.000 0.814 51 A HN 0.307 nan 8.150 nan 0.000 0.446 52 F N -1.430 118.626 119.950 0.177 0.000 2.802 52 F HA 0.165 4.692 4.527 0.000 0.000 0.300 52 F C 1.528 177.410 175.800 0.135 0.000 1.168 52 F CA 0.431 58.540 58.000 0.181 0.000 1.433 52 F CB -0.108 39.016 39.000 0.207 0.000 1.115 52 F HN 0.111 nan 8.300 nan 0.000 0.582 53 V N -0.395 119.648 119.914 0.214 0.000 3.078 53 V HA 0.316 4.436 4.120 0.000 0.000 0.344 53 V C -0.048 176.096 176.094 0.083 0.000 1.409 53 V CA 0.096 62.484 62.300 0.147 0.000 1.146 53 V CB -0.268 31.652 31.823 0.162 0.000 1.126 53 V HN 0.160 nan 8.190 nan 0.000 0.513 54 Q N 0.596 120.448 119.800 0.086 0.000 2.399 54 Q HA 0.566 4.907 4.340 0.000 0.000 0.276 54 Q C -0.082 175.948 176.000 0.051 0.000 1.098 54 Q CA -0.281 55.556 55.803 0.057 0.000 0.827 54 Q CB 2.446 31.220 28.738 0.061 0.000 1.386 54 Q HN 0.549 nan 8.270 nan 0.000 0.443 55 S N 0.318 116.038 115.700 0.033 0.000 2.655 55 S HA 0.300 4.771 4.470 0.000 0.000 0.265 55 S C 1.115 175.729 174.600 0.022 0.000 1.240 55 S CA -0.621 57.596 58.200 0.028 0.000 0.986 55 S CB 0.425 63.635 63.200 0.017 0.000 0.985 55 S HN 0.669 nan 8.310 nan 0.000 0.562 56 L N 1.210 122.443 121.223 0.017 0.000 2.056 56 L HA -0.105 4.235 4.340 0.000 0.000 0.207 56 L C 3.094 179.962 176.870 -0.002 0.000 1.078 56 L CA 1.601 56.444 54.840 0.004 0.000 0.749 56 L CB -1.072 40.987 42.059 0.000 0.000 0.901 56 L HN 0.962 nan 8.230 nan 0.000 0.433 57 S N -0.462 115.240 115.700 0.004 0.000 2.382 57 S HA -0.207 4.263 4.470 0.000 0.000 0.228 57 S C 1.699 176.302 174.600 0.005 0.000 1.027 57 S CA 1.170 59.374 58.200 0.005 0.000 0.991 57 S CB -0.408 62.797 63.200 0.008 0.000 0.823 57 S HN 0.467 nan 8.310 nan 0.000 0.469 58 E N 1.323 121.529 120.200 0.011 0.000 2.077 58 E HA -0.075 4.275 4.350 0.000 0.000 0.193 58 E C 2.481 179.084 176.600 0.005 0.000 0.989 58 E CA 0.962 57.374 56.400 0.020 0.000 0.800 58 E CB -0.149 29.575 29.700 0.040 0.000 0.746 58 E HN 0.541 nan 8.360 nan 0.000 0.452 59 R N 0.373 120.867 120.500 -0.010 0.000 2.092 59 R HA -0.057 4.283 4.340 0.000 0.000 0.231 59 R C 2.307 178.568 176.300 -0.064 0.000 1.119 59 R CA 1.081 57.155 56.100 -0.042 0.000 0.970 59 R CB -0.193 30.074 30.300 -0.054 0.000 0.864 59 R HN 0.093 nan 8.270 nan 0.000 0.440 60 A N 0.811 123.604 122.820 -0.045 0.000 1.968 60 A HA -0.191 4.129 4.320 0.000 0.000 0.217 60 A C 2.074 179.629 177.584 -0.049 0.000 1.169 60 A CA 1.016 53.030 52.037 -0.039 0.000 0.638 60 A CB -0.382 18.621 19.000 0.005 0.000 0.812 60 A HN 0.352 nan 8.150 nan 0.000 0.446 61 Q N -0.066 119.714 119.800 -0.033 0.000 2.124 61 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 61 Q C 1.861 177.823 176.000 -0.063 0.000 0.977 61 Q CA 1.968 57.746 55.803 -0.041 0.000 0.850 61 Q CB -0.205 28.526 28.738 -0.012 0.000 0.901 61 Q HN 0.398 nan 8.270 nan 0.000 0.429 62 V N 1.090 120.973 119.914 -0.052 0.000 2.307 62 V HA -0.282 3.839 4.120 0.000 0.000 0.245 62 V C 2.394 178.467 176.094 -0.035 0.000 1.045 62 V CA 1.582 63.853 62.300 -0.048 0.000 1.024 62 V CB -0.549 31.241 31.823 -0.054 0.000 0.651 62 V HN 0.407 nan 8.190 nan 0.000 0.449 63 L N -0.048 121.139 121.223 -0.059 0.000 2.043 63 L HA -0.274 4.067 4.340 0.000 0.000 0.212 63 L C 2.601 179.496 176.870 0.041 0.000 1.075 63 L CA 2.327 57.174 54.840 0.011 0.000 0.752 63 L CB -0.672 41.247 42.059 -0.233 0.000 0.891 63 L HN 0.479 nan 8.230 nan 0.000 0.432 64 E N 0.558 120.600 120.200 -0.263 0.000 2.058 64 E HA -0.248 4.103 4.350 0.000 0.000 0.194 64 E C 2.264 178.735 176.600 -0.215 0.000 0.997 64 E CA 1.399 57.461 56.400 -0.565 0.000 0.801 64 E CB 0.123 29.454 29.700 -0.614 0.000 0.746 64 E HN 0.284 nan 8.360 nan 0.000 0.450 65 I N 1.392 121.893 120.570 -0.116 0.000 2.142 65 I HA -0.212 3.959 4.170 0.000 0.000 0.240 65 I C 2.823 178.914 176.117 -0.043 0.000 1.078 65 I CA 1.176 62.439 61.300 -0.063 0.000 1.343 65 I CB -1.709 36.264 38.000 -0.044 0.000 1.046 65 I HN 0.269 nan 8.210 nan 0.000 0.405 66 V N 0.903 120.809 119.914 -0.013 0.000 2.626 66 V HA -0.123 3.998 4.120 0.000 0.000 0.252 66 V C 2.560 178.603 176.094 -0.085 0.000 1.067 66 V CA 1.714 64.000 62.300 -0.022 0.000 1.081 66 V CB -0.805 31.027 31.823 0.014 0.000 0.686 66 V HN 0.308 nan 8.190 nan 0.000 0.468 67 A N 0.269 123.033 122.820 -0.093 0.000 1.898 67 A HA -0.164 4.156 4.320 0.000 0.000 0.216 67 A C 2.076 179.604 177.584 -0.092 0.000 1.181 67 A CA 1.708 53.639 52.037 -0.177 0.000 0.620 67 A CB -0.655 18.297 19.000 -0.080 0.000 0.819 67 A HN 0.687 nan 8.150 nan 0.000 0.442 68 E N -0.234 119.933 120.200 -0.055 0.000 2.097 68 E HA -0.206 4.145 4.350 0.000 0.000 0.196 68 E C 1.854 178.431 176.600 -0.038 0.000 1.000 68 E CA 1.307 57.688 56.400 -0.032 0.000 0.804 68 E CB -0.133 29.552 29.700 -0.025 0.000 0.740 68 E HN 0.582 nan 8.360 nan 0.000 0.454 69 E N -0.370 119.802 120.200 -0.046 0.000 2.170 69 E HA -0.030 4.321 4.350 0.000 0.000 0.191 69 E C 1.496 178.067 176.600 -0.049 0.000 0.981 69 E CA 0.902 57.279 56.400 -0.038 0.000 0.830 69 E CB 0.334 30.017 29.700 -0.029 0.000 0.775 69 E HN 0.225 nan 8.360 nan 0.000 0.470 70 A N 0.630 123.402 122.820 -0.080 0.000 2.390 70 A HA 0.092 4.412 4.320 0.000 0.000 0.225 70 A C 1.037 178.553 177.584 -0.114 0.000 1.232 70 A CA -0.318 51.665 52.037 -0.089 0.000 0.964 70 A CB 0.236 19.179 19.000 -0.095 0.000 1.064 70 A HN -0.028 nan 8.150 nan 0.000 0.525 71 K N 0.278 120.594 120.400 -0.142 0.000 2.524 71 K HA 0.261 4.581 4.320 0.000 0.000 0.279 71 K C 1.298 177.849 176.600 -0.082 0.000 0.993 71 K CA 1.220 57.422 56.287 -0.141 0.000 1.030 71 K CB -0.049 32.377 32.500 -0.125 0.000 0.891 71 K HN 0.814 nan 8.250 nan 0.000 0.488 72 G N 3.686 112.443 108.800 -0.071 0.000 2.383 72 G HA2 -0.316 3.644 3.960 0.000 0.000 0.229 72 G HA3 -0.316 3.644 3.960 0.000 0.000 0.229 72 G C 0.834 175.712 174.900 -0.036 0.000 1.089 72 G CA 0.506 45.580 45.100 -0.044 0.000 0.640 72 G HN 0.619 nan 8.290 nan 0.000 0.510 73 K N 0.625 121.000 120.400 -0.043 0.000 2.067 73 K HA 0.428 4.748 4.320 0.000 0.000 0.203 73 K C 1.462 178.045 176.600 -0.027 0.000 1.048 73 K CA 1.673 57.941 56.287 -0.032 0.000 0.954 73 K CB -0.069 32.412 32.500 -0.032 0.000 0.737 73 K HN 0.878 nan 8.250 nan 0.000 0.444 74 I N -3.175 117.373 120.570 -0.037 0.000 3.191 74 I HA 0.417 4.588 4.170 0.000 0.000 0.313 74 I C -1.011 175.084 176.117 -0.037 0.000 1.193 74 I CA -1.532 59.754 61.300 -0.023 0.000 0.968 74 I CB 1.731 39.721 38.000 -0.016 0.000 1.262 74 I HN -0.337 nan 8.210 nan 0.000 0.456 75 K N 2.263 122.658 120.400 -0.009 0.000 2.326 75 K HA 0.459 4.779 4.320 0.000 0.000 0.275 75 K C -1.037 175.547 176.600 -0.027 0.000 1.018 75 K CA -0.410 55.875 56.287 -0.004 0.000 0.962 75 K CB 0.865 33.394 32.500 0.047 0.000 0.953 75 K HN 0.350 nan 8.250 nan 0.000 0.475 76 L N 4.196 125.382 121.223 -0.062 0.000 2.376 76 L HA 0.485 4.826 4.340 0.000 0.000 0.275 76 L C -0.293 176.680 176.870 0.171 0.000 0.987 76 L CA -0.421 54.362 54.840 -0.095 0.000 0.828 76 L CB 1.140 42.828 42.059 -0.618 0.000 1.249 76 L HN 0.492 nan 8.230 nan 0.000 0.409 77 I N 2.786 123.510 120.570 0.257 0.000 2.406 77 I HA 0.655 4.825 4.170 0.000 0.000 0.290 77 I C 0.039 176.219 176.117 0.105 0.000 0.999 77 I CA -0.699 60.734 61.300 0.221 0.000 1.124 77 I CB 2.061 40.151 38.000 0.151 0.000 1.289 77 I HN 0.669 nan 8.210 nan 0.000 0.441 78 A N 4.496 127.275 122.820 -0.067 0.000 2.258 78 A HA 0.402 4.722 4.320 0.000 0.000 0.316 78 A C -0.714 176.646 177.584 -0.374 0.000 1.279 78 A CA -0.388 51.378 52.037 -0.452 0.000 0.876 78 A CB 0.023 18.441 19.000 -0.971 0.000 1.170 78 A HN 0.790 nan 8.150 nan 0.000 0.520 79 H N 2.555 121.304 119.070 -0.535 0.000 2.864 79 H HA 0.356 4.912 4.556 0.000 0.000 0.281 79 H C 0.637 175.843 175.328 -0.203 0.000 1.093 79 H CA 0.365 56.192 56.048 -0.368 0.000 1.453 79 H CB 1.044 30.552 29.762 -0.424 0.000 1.462 79 H HN 0.482 nan 8.280 nan 0.000 0.480 80 V N 2.397 121.974 119.914 -0.562 0.000 3.578 80 V HA 0.448 4.568 4.120 0.000 0.000 0.290 80 V C 1.152 177.009 176.094 -0.396 0.000 1.376 80 V CA 0.101 62.164 62.300 -0.394 0.000 1.083 80 V CB -0.265 31.404 31.823 -0.257 0.000 0.911 80 V HN 0.792 nan 8.190 nan 0.000 0.433 81 G N 0.107 108.446 108.800 -0.768 0.000 2.305 81 G HA2 0.359 4.319 3.960 0.000 0.000 0.243 81 G HA3 0.359 4.319 3.960 0.000 0.000 0.243 81 G C -0.263 174.755 174.900 0.196 0.000 1.288 81 G CA 0.587 45.559 45.100 -0.212 0.000 0.901 81 G HN 0.569 nan 8.290 nan 0.000 0.516 82 C N 1.177 120.584 119.300 0.178 0.000 3.154 82 C HA 0.363 4.823 4.460 0.000 0.000 0.312 82 C C 1.676 176.645 174.990 -0.036 0.000 1.349 82 C CA -0.575 58.537 59.018 0.158 0.000 1.518 82 C CB 1.520 29.312 27.740 0.088 0.000 1.934 82 C HN 0.551 nan 8.230 nan 0.000 0.462 83 V N 1.283 121.054 119.914 -0.238 0.000 2.358 83 V HA -0.084 4.036 4.120 0.000 0.000 0.246 83 V C 1.402 177.380 176.094 -0.193 0.000 1.047 83 V CA 2.108 64.186 62.300 -0.370 0.000 1.035 83 V CB -0.339 31.274 31.823 -0.350 0.000 0.658 83 V HN 0.903 nan 8.190 nan 0.000 0.452 84 S N -0.235 115.423 115.700 -0.069 0.000 2.531 84 S HA 0.025 4.495 4.470 0.000 0.000 0.279 84 S C 1.325 175.946 174.600 0.034 0.000 1.305 84 S CA 0.188 58.371 58.200 -0.028 0.000 1.058 84 S CB 1.257 64.449 63.200 -0.014 0.000 0.899 84 S HN 0.477 nan 8.310 nan 0.000 0.493 85 T N 5.224 119.798 114.554 0.033 0.000 2.777 85 T HA -0.053 4.297 4.350 0.000 0.000 0.266 85 T C 2.131 176.767 174.700 -0.107 0.000 1.040 85 T CA 1.484 63.559 62.100 -0.043 0.000 1.141 85 T CB -0.572 68.265 68.868 -0.051 0.000 0.868 85 T HN 0.815 nan 8.240 nan 0.000 0.444 86 A N 1.643 124.424 122.820 -0.066 0.000 1.933 86 A HA -0.117 4.203 4.320 0.000 0.000 0.218 86 A C 2.205 179.755 177.584 -0.058 0.000 1.175 86 A CA 1.462 53.461 52.037 -0.063 0.000 0.628 86 A CB -0.471 18.502 19.000 -0.045 0.000 0.814 86 A HN 0.558 nan 8.150 nan 0.000 0.444 87 E N -0.118 120.057 120.200 -0.041 0.000 2.106 87 E HA -0.099 4.251 4.350 0.000 0.000 0.192 87 E C 2.241 178.809 176.600 -0.054 0.000 0.984 87 E CA 1.213 57.593 56.400 -0.032 0.000 0.806 87 E CB -0.135 29.561 29.700 -0.007 0.000 0.750 87 E HN 0.574 nan 8.360 nan 0.000 0.458 88 S N 1.107 116.763 115.700 -0.073 0.000 2.382 88 S HA -0.175 4.295 4.470 0.000 0.000 0.228 88 S C 1.907 176.421 174.600 -0.144 0.000 1.027 88 S CA 0.974 59.101 58.200 -0.121 0.000 0.991 88 S CB -0.120 62.970 63.200 -0.183 0.000 0.823 88 S HN 0.276 nan 8.310 nan 0.000 0.469 89 Q N 0.778 120.496 119.800 -0.137 0.000 2.119 89 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 89 Q C 2.389 178.335 176.000 -0.090 0.000 0.972 89 Q CA 1.098 56.830 55.803 -0.118 0.000 0.847 89 Q CB -0.187 28.488 28.738 -0.106 0.000 0.903 89 Q HN 0.622 nan 8.270 nan 0.000 0.433 90 Q N 0.417 120.171 119.800 -0.076 0.000 2.084 90 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 90 Q C 1.862 177.821 176.000 -0.069 0.000 0.978 90 Q CA 0.950 56.716 55.803 -0.061 0.000 0.844 90 Q CB 0.087 28.797 28.738 -0.046 0.000 0.898 90 Q HN 0.255 nan 8.270 nan 0.000 0.426 91 L N 0.600 121.772 121.223 -0.085 0.000 2.141 91 L HA -0.019 4.321 4.340 0.000 0.000 0.209 91 L C 2.360 179.152 176.870 -0.130 0.000 1.094 91 L CA 1.801 56.577 54.840 -0.108 0.000 0.763 91 L CB -1.234 40.749 42.059 -0.128 0.000 0.908 91 L HN 0.327 nan 8.230 nan 0.000 0.437 92 A N -0.738 122.008 122.820 -0.124 0.000 1.902 92 A HA -0.156 4.165 4.320 0.000 0.000 0.217 92 A C 2.464 179.998 177.584 -0.083 0.000 1.181 92 A CA 1.726 53.696 52.037 -0.112 0.000 0.623 92 A CB -0.824 18.117 19.000 -0.100 0.000 0.818 92 A HN 0.400 nan 8.150 nan 0.000 0.443 93 A N -0.620 122.156 122.820 -0.072 0.000 1.972 93 A HA -0.040 4.280 4.320 0.000 0.000 0.219 93 A C 2.398 179.946 177.584 -0.060 0.000 1.169 93 A CA 2.012 54.014 52.037 -0.059 0.000 0.635 93 A CB -0.666 18.301 19.000 -0.055 0.000 0.810 93 A HN 0.461 nan 8.150 nan 0.000 0.446 94 S N -0.137 115.529 115.700 -0.057 0.000 2.387 94 S HA 0.074 4.544 4.470 0.000 0.000 0.226 94 S C 2.319 176.934 174.600 0.024 0.000 1.026 94 S CA 0.904 59.093 58.200 -0.018 0.000 0.972 94 S CB -0.412 62.808 63.200 0.034 0.000 0.814 94 S HN 0.781 nan 8.310 nan 0.000 0.477 95 A N 2.119 124.894 122.820 -0.076 0.000 1.883 95 A HA -0.188 4.132 4.320 0.000 0.000 0.217 95 A C 2.022 179.667 177.584 0.102 0.000 1.186 95 A CA 2.139 54.096 52.037 -0.133 0.000 0.624 95 A CB -0.565 18.258 19.000 -0.296 0.000 0.822 95 A HN 0.382 nan 8.150 nan 0.000 0.444 96 K N -0.029 120.390 120.400 0.031 0.000 2.025 96 K HA -0.073 4.247 4.320 0.000 0.000 0.207 96 K C 2.162 178.777 176.600 0.026 0.000 1.049 96 K CA 1.712 58.026 56.287 0.046 0.000 0.933 96 K CB -0.403 32.099 32.500 0.004 0.000 0.714 96 K HN 0.361 nan 8.250 nan 0.000 0.438 97 R N -0.680 119.790 120.500 -0.049 0.000 2.159 97 R HA -0.133 4.207 4.340 0.000 0.000 0.237 97 R C 1.259 177.443 176.300 -0.193 0.000 1.131 97 R CA 1.444 57.453 56.100 -0.152 0.000 0.982 97 R CB -0.176 29.967 30.300 -0.262 0.000 0.868 97 R HN 0.432 nan 8.270 nan 0.000 0.453 98 H N -1.723 117.411 119.070 0.107 0.000 2.551 98 H HA 0.153 4.709 4.556 0.000 0.000 0.271 98 H C 0.908 176.322 175.328 0.143 0.000 0.984 98 H CA 0.876 57.010 56.048 0.144 0.000 1.164 98 H CB 1.053 30.948 29.762 0.222 0.000 1.437 98 H HN 0.489 nan 8.280 nan 0.000 0.550 99 G N 0.793 109.727 108.800 0.222 0.000 2.130 99 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 99 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 99 G C -0.176 174.772 174.900 0.080 0.000 0.999 99 G CA -0.361 44.810 45.100 0.118 0.000 0.686 99 G HN 0.128 nan 8.290 nan 0.000 0.515 100 F N 0.805 120.774 119.950 0.032 0.000 2.444 100 F HA 0.341 4.868 4.527 0.000 0.000 0.331 100 F C 1.612 177.421 175.800 0.015 0.000 1.167 100 F CA 0.086 58.096 58.000 0.016 0.000 1.262 100 F CB 0.584 39.585 39.000 0.002 0.000 1.196 100 F HN 0.032 nan 8.300 nan 0.000 0.583 101 D N 0.691 121.171 120.400 0.134 0.000 2.333 101 D HA 0.254 4.895 4.640 0.000 0.000 0.208 101 D C 0.262 176.638 176.300 0.127 0.000 0.984 101 D CA 0.673 54.732 54.000 0.099 0.000 0.873 101 D CB 0.440 41.276 40.800 0.060 0.000 0.935 101 D HN 0.402 nan 8.370 nan 0.000 0.521 102 A N 0.180 123.105 122.820 0.174 0.000 2.586 102 A HA 0.546 4.866 4.320 0.000 0.000 0.290 102 A C -0.945 176.706 177.584 0.113 0.000 1.086 102 A CA -0.685 51.433 52.037 0.136 0.000 0.665 102 A CB 1.246 20.332 19.000 0.143 0.000 1.279 102 A HN -0.050 nan 8.150 nan 0.000 0.423 103 V N -1.965 117.991 119.914 0.070 0.000 3.113 103 V HA 1.010 5.130 4.120 0.000 0.000 0.316 103 V C -0.086 176.053 176.094 0.076 0.000 1.125 103 V CA -0.211 62.095 62.300 0.010 0.000 1.026 103 V CB 1.488 33.296 31.823 -0.025 0.000 1.080 103 V HN 1.837 nan 8.190 nan 0.000 0.444 104 S N 0.223 115.963 115.700 0.067 0.000 2.547 104 S HA 0.887 5.357 4.470 0.000 0.000 0.270 104 S C -1.028 173.723 174.600 0.251 0.000 1.150 104 S CA 0.089 58.435 58.200 0.244 0.000 0.850 104 S CB 1.666 65.085 63.200 0.365 0.000 1.118 104 S HN 2.372 nan 8.310 nan 0.000 0.461 105 A N 2.279 125.392 122.820 0.488 0.000 2.488 105 A HA 0.664 4.984 4.320 0.000 0.000 0.295 105 A C -0.404 177.637 177.584 0.763 0.000 1.045 105 A CA -0.523 51.786 52.037 0.453 0.000 0.703 105 A CB 0.883 20.008 19.000 0.209 0.000 1.271 105 A HN 1.563 nan 8.150 nan 0.000 0.400 106 V N 0.770 121.252 119.914 0.946 0.000 2.963 106 V HA 0.486 4.606 4.120 0.000 0.000 0.306 106 V C 0.947 177.279 176.094 0.397 0.000 1.077 106 V CA 0.134 62.743 62.300 0.515 0.000 1.124 106 V CB 0.253 32.301 31.823 0.374 0.000 0.987 106 V HN 1.229 nan 8.190 nan 0.000 0.487 107 T N 1.631 116.361 114.554 0.293 0.000 2.867 107 T HA 0.235 4.585 4.350 0.000 0.000 0.297 107 T C -2.313 172.539 174.700 0.254 0.000 0.989 107 T CA -0.998 61.248 62.100 0.244 0.000 1.159 107 T CB 0.100 69.007 68.868 0.065 0.000 0.928 107 T HN 0.734 nan 8.240 nan 0.000 0.538 108 P HA 0.149 nan 4.420 nan 0.000 0.261 108 P C -0.356 177.107 177.300 0.273 0.000 1.173 108 P CA -0.030 63.011 63.100 -0.098 0.000 0.760 108 P CB 0.075 31.418 31.700 -0.595 0.000 0.783 109 F N 2.153 122.219 119.950 0.193 0.000 2.697 109 F HA 0.584 5.111 4.527 0.000 0.000 0.386 109 F C 1.368 177.270 175.800 0.171 0.000 1.154 109 F CA -1.099 56.987 58.000 0.144 0.000 1.108 109 F CB -0.189 38.807 39.000 -0.006 0.000 1.429 109 F HN 0.371 nan 8.300 nan 0.000 0.509 110 Y N -0.987 119.428 120.300 0.191 0.000 2.750 110 Y HA -0.370 4.180 4.550 0.000 0.000 0.477 110 Y C -0.539 175.220 175.900 -0.234 0.000 1.138 110 Y CA 1.349 59.390 58.100 -0.098 0.000 2.829 110 Y CB -1.800 36.482 38.460 -0.295 0.000 1.073 110 Y HN 0.534 nan 8.280 nan 0.000 0.590 111 Y N 4.723 124.967 120.300 -0.093 0.000 2.309 111 Y HA 0.415 4.966 4.550 0.000 0.000 0.327 111 Y C -1.871 173.569 175.900 -0.766 0.000 1.172 111 Y CA -1.943 55.875 58.100 -0.470 0.000 1.280 111 Y CB -0.073 38.038 38.460 -0.582 0.000 1.234 111 Y HN 0.052 nan 8.280 nan 0.000 0.512 112 P HA 0.219 nan 4.420 nan 0.000 0.281 112 P C -1.250 175.696 177.300 -0.590 0.000 1.252 112 P CA 0.061 62.952 63.100 -0.347 0.000 0.778 112 P CB 0.649 32.242 31.700 -0.178 0.000 0.895 113 F N 0.217 120.169 119.950 0.003 0.000 2.577 113 F HA 0.332 4.859 4.527 0.000 0.000 0.318 113 F C 1.243 177.021 175.800 -0.037 0.000 1.065 113 F CA -0.544 57.371 58.000 -0.142 0.000 0.929 113 F CB 1.654 40.362 39.000 -0.487 0.000 1.237 113 F HN 0.260 nan 8.300 nan 0.000 0.468 114 S N 1.539 117.335 115.700 0.160 0.000 2.624 114 S HA 0.214 4.684 4.470 0.000 0.000 0.263 114 S C 0.944 175.685 174.600 0.236 0.000 1.287 114 S CA -0.612 57.683 58.200 0.159 0.000 0.990 114 S CB 0.800 64.062 63.200 0.103 0.000 0.950 114 S HN 0.728 nan 8.310 nan 0.000 0.561 115 L N 0.762 122.120 121.223 0.226 0.000 2.046 115 L HA -0.028 4.312 4.340 0.000 0.000 0.208 115 L C 2.503 179.498 176.870 0.208 0.000 1.077 115 L CA 2.254 57.244 54.840 0.251 0.000 0.747 115 L CB -1.266 40.893 42.059 0.167 0.000 0.896 115 L HN 1.006 nan 8.230 nan 0.000 0.432 116 E N -0.536 119.747 120.200 0.139 0.000 2.110 116 E HA -0.259 4.091 4.350 0.000 0.000 0.193 116 E C 1.979 178.629 176.600 0.082 0.000 0.988 116 E CA 1.477 57.939 56.400 0.104 0.000 0.804 116 E CB -0.054 29.690 29.700 0.073 0.000 0.745 116 E HN 0.682 nan 8.360 nan 0.000 0.458 117 E N -0.907 119.323 120.200 0.049 0.000 2.106 117 E HA -0.180 4.170 4.350 0.000 0.000 0.192 117 E C 1.922 178.454 176.600 -0.113 0.000 0.984 117 E CA 1.079 57.450 56.400 -0.049 0.000 0.806 117 E CB -0.076 29.589 29.700 -0.059 0.000 0.750 117 E HN 0.442 nan 8.360 nan 0.000 0.458 118 H N -0.811 118.298 119.070 0.065 0.000 2.357 118 H HA -0.082 4.474 4.556 0.000 0.000 0.301 118 H C 2.185 177.648 175.328 0.225 0.000 1.082 118 H CA 1.364 57.469 56.048 0.095 0.000 1.342 118 H CB -0.011 29.872 29.762 0.201 0.000 1.389 118 H HN 0.182 nan 8.280 nan 0.000 0.511 119 C N 0.551 120.037 119.300 0.310 0.000 2.432 119 C HA -0.132 4.328 4.460 0.000 0.000 0.277 119 C C 2.255 177.360 174.990 0.192 0.000 1.249 119 C CA 0.944 60.123 59.018 0.269 0.000 1.725 119 C CB -0.407 27.435 27.740 0.170 0.000 2.028 119 C HN 0.636 nan 8.230 nan 0.000 0.477 120 D N -0.657 119.809 120.400 0.109 0.000 2.123 120 D HA -0.147 4.493 4.640 0.000 0.000 0.196 120 D C 1.921 178.239 176.300 0.031 0.000 0.992 120 D CA 1.188 55.220 54.000 0.052 0.000 0.833 120 D CB -0.760 40.048 40.800 0.014 0.000 0.954 120 D HN 0.649 nan 8.370 nan 0.000 0.455 121 H N -0.369 118.632 119.070 -0.114 0.000 2.290 121 H HA -0.191 4.365 4.556 0.000 0.000 0.298 121 H C 1.940 177.146 175.328 -0.204 0.000 1.087 121 H CA 1.563 57.472 56.048 -0.232 0.000 1.291 121 H CB -0.165 29.365 29.762 -0.387 0.000 1.369 121 H HN 0.182 nan 8.280 nan 0.000 0.492 122 Y N 0.984 121.332 120.300 0.079 0.000 2.145 122 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 122 Y C 3.078 178.956 175.900 -0.036 0.000 1.145 122 Y CA 1.412 59.520 58.100 0.014 0.000 1.148 122 Y CB -0.345 38.164 38.460 0.082 0.000 0.981 122 Y HN 0.149 nan 8.280 nan 0.000 0.507 123 R N -0.312 120.265 120.500 0.129 0.000 2.091 123 R HA -0.206 4.134 4.340 0.000 0.000 0.238 123 R C 2.503 178.800 176.300 -0.005 0.000 1.136 123 R CA 1.298 57.432 56.100 0.057 0.000 0.959 123 R CB -0.733 29.595 30.300 0.046 0.000 0.856 123 R HN 0.350 nan 8.270 nan 0.000 0.437 124 A N 1.201 123.987 122.820 -0.057 0.000 1.902 124 A HA -0.146 4.175 4.320 0.000 0.000 0.217 124 A C 2.170 179.683 177.584 -0.117 0.000 1.181 124 A CA 1.282 53.262 52.037 -0.095 0.000 0.623 124 A CB -0.469 18.451 19.000 -0.134 0.000 0.818 124 A HN 0.190 nan 8.150 nan 0.000 0.443 125 I N -0.442 120.025 120.570 -0.172 0.000 2.252 125 I HA -0.244 3.926 4.170 0.000 0.000 0.245 125 I C 2.310 178.389 176.117 -0.064 0.000 1.102 125 I CA 1.196 62.403 61.300 -0.155 0.000 1.385 125 I CB -0.338 37.534 38.000 -0.214 0.000 1.064 125 I HN 0.294 nan 8.210 nan 0.000 0.414 126 I N 0.930 121.491 120.570 -0.015 0.000 2.163 126 I HA -0.366 3.804 4.170 0.000 0.000 0.243 126 I C 2.274 178.387 176.117 -0.007 0.000 1.085 126 I CA 2.065 63.372 61.300 0.011 0.000 1.347 126 I CB -0.432 37.590 38.000 0.037 0.000 1.044 126 I HN 0.317 nan 8.210 nan 0.000 0.408 127 D N 0.294 120.684 120.400 -0.017 0.000 2.123 127 D HA -0.182 4.458 4.640 0.000 0.000 0.196 127 D C 2.084 178.368 176.300 -0.027 0.000 0.992 127 D CA 1.538 55.527 54.000 -0.020 0.000 0.833 127 D CB 0.127 40.913 40.800 -0.023 0.000 0.954 127 D HN 0.130 nan 8.370 nan 0.000 0.455 128 S N -0.673 115.002 115.700 -0.043 0.000 2.515 128 S HA 0.058 4.528 4.470 0.000 0.000 0.231 128 S C 1.797 176.374 174.600 -0.040 0.000 0.987 128 S CA 0.576 58.748 58.200 -0.047 0.000 0.936 128 S CB 0.075 63.236 63.200 -0.066 0.000 0.766 128 S HN 0.454 nan 8.310 nan 0.000 0.528 129 A N 1.093 123.894 122.820 -0.031 0.000 2.169 129 A HA 0.129 4.449 4.320 0.000 0.000 0.212 129 A C 0.766 178.347 177.584 -0.005 0.000 1.153 129 A CA 0.468 52.494 52.037 -0.018 0.000 0.756 129 A CB -0.347 18.649 19.000 -0.006 0.000 0.813 129 A HN 0.364 nan 8.150 nan 0.000 0.471 130 D N -2.410 117.985 120.400 -0.008 0.000 2.735 130 D HA -0.101 4.539 4.640 0.000 0.000 0.235 130 D C 1.032 177.335 176.300 0.005 0.000 1.175 130 D CA 1.912 55.909 54.000 -0.004 0.000 0.683 130 D CB -1.345 39.450 40.800 -0.008 0.000 1.008 130 D HN 1.215 nan 8.370 nan 0.000 0.416 131 G N -1.016 107.790 108.800 0.009 0.000 2.349 131 G HA2 -0.273 3.687 3.960 0.000 0.000 0.213 131 G HA3 -0.273 3.687 3.960 0.000 0.000 0.213 131 G C 0.135 175.050 174.900 0.024 0.000 1.044 131 G CA -0.114 44.995 45.100 0.015 0.000 0.633 131 G HN 0.505 nan 8.290 nan 0.000 0.506 132 L N 4.353 125.594 121.223 0.030 0.000 2.513 132 L HA 0.341 4.682 4.340 0.000 0.000 0.272 132 L C -1.210 175.689 176.870 0.047 0.000 1.187 132 L CA -1.036 53.832 54.840 0.046 0.000 0.895 132 L CB -0.137 41.956 42.059 0.057 0.000 1.147 132 L HN 0.144 nan 8.230 nan 0.000 0.483 133 P HA 0.063 nan 4.420 nan 0.000 0.269 133 P C -0.541 176.801 177.300 0.070 0.000 1.215 133 P CA -0.524 62.608 63.100 0.053 0.000 0.780 133 P CB 0.621 32.354 31.700 0.055 0.000 0.898 134 M N 2.962 122.600 119.600 0.064 0.000 2.264 134 M HA 0.285 4.765 4.480 0.000 0.000 0.352 134 M C -1.355 175.005 176.300 0.100 0.000 1.173 134 M CA -0.469 54.885 55.300 0.090 0.000 1.075 134 M CB 0.871 33.526 32.600 0.091 0.000 1.621 134 M HN -0.002 nan 8.290 nan 0.000 0.457 135 V N 6.279 126.289 119.914 0.160 0.000 2.313 135 V HA 0.373 4.494 4.120 0.000 0.000 0.278 135 V C -0.401 175.819 176.094 0.209 0.000 1.017 135 V CA -0.924 61.492 62.300 0.194 0.000 0.823 135 V CB 0.960 32.952 31.823 0.281 0.000 1.010 135 V HN 0.733 nan 8.190 nan 0.000 0.443 136 V N 5.304 125.262 119.914 0.073 0.000 2.637 136 V HA 0.137 4.257 4.120 0.000 0.000 0.296 136 V C -0.364 175.875 176.094 0.242 0.000 1.046 136 V CA -0.104 62.199 62.300 0.005 0.000 1.066 136 V CB 0.781 32.439 31.823 -0.274 0.000 0.968 136 V HN 0.732 nan 8.190 nan 0.000 0.483 137 Y N 5.599 126.017 120.300 0.197 0.000 2.376 137 Y HA 0.368 4.918 4.550 0.000 0.000 0.326 137 Y C -0.076 175.915 175.900 0.151 0.000 0.970 137 Y CA -1.793 56.419 58.100 0.187 0.000 1.248 137 Y CB 1.114 39.755 38.460 0.302 0.000 1.117 137 Y HN 0.752 nan 8.280 nan 0.000 0.476 138 N N 7.059 125.898 118.700 0.231 0.000 2.437 138 N HA 0.410 5.151 4.740 0.000 0.000 0.259 138 N C -1.272 174.208 175.510 -0.049 0.000 0.983 138 N CA -0.184 52.888 53.050 0.036 0.000 0.937 138 N CB 0.653 39.171 38.487 0.051 0.000 1.122 138 N HN 0.805 nan 8.380 nan 0.000 0.499 139 I N 5.947 126.408 120.570 -0.182 0.000 2.854 139 I HA 0.303 4.474 4.170 0.000 0.000 0.280 139 I C -2.244 173.805 176.117 -0.114 0.000 1.482 139 I CA -1.979 59.211 61.300 -0.184 0.000 0.884 139 I CB 1.421 39.214 38.000 -0.346 0.000 1.600 139 I HN 0.438 nan 8.210 nan 0.000 0.585 140 P HA -0.251 nan 4.420 nan 0.000 0.216 140 P C 1.643 178.942 177.300 -0.002 0.000 1.157 140 P CA 2.202 65.297 63.100 -0.008 0.000 0.880 140 P CB 0.188 31.903 31.700 0.026 0.000 0.791 141 A N -0.989 121.855 122.820 0.041 0.000 1.917 141 A HA -0.206 4.114 4.320 0.000 0.000 0.219 141 A C 2.235 179.817 177.584 -0.003 0.000 1.182 141 A CA 1.882 53.951 52.037 0.053 0.000 0.633 141 A CB -1.580 17.512 19.000 0.152 0.000 0.819 141 A HN 0.153 nan 8.150 nan 0.000 0.448 142 L N -0.652 120.545 121.223 -0.043 0.000 2.221 142 L HA -0.042 4.299 4.340 0.000 0.000 0.202 142 L C 2.909 179.652 176.870 -0.211 0.000 1.074 142 L CA 1.244 56.019 54.840 -0.109 0.000 0.795 142 L CB -0.384 41.615 42.059 -0.101 0.000 0.960 142 L HN 0.580 nan 8.230 nan 0.000 0.458 143 S N -0.332 115.249 115.700 -0.199 0.000 2.436 143 S HA 0.020 4.490 4.470 0.000 0.000 0.228 143 S C 1.679 176.259 174.600 -0.033 0.000 1.014 143 S CA 0.749 58.847 58.200 -0.169 0.000 0.950 143 S CB 0.131 63.290 63.200 -0.068 0.000 0.784 143 S HN 0.528 nan 8.310 nan 0.000 0.504 144 G N 0.165 108.946 108.800 -0.032 0.000 2.159 144 G HA2 -0.220 3.741 3.960 0.000 0.000 0.256 144 G HA3 -0.220 3.741 3.960 0.000 0.000 0.256 144 G C 0.013 174.923 174.900 0.017 0.000 0.977 144 G CA 0.131 45.225 45.100 -0.009 0.000 0.652 144 G HN 0.834 nan 8.290 nan 0.000 0.531 145 V N 1.573 121.504 119.914 0.028 0.000 2.320 145 V HA 0.316 4.437 4.120 0.000 0.000 0.265 145 V C 0.612 176.711 176.094 0.009 0.000 1.048 145 V CA -0.405 61.916 62.300 0.035 0.000 0.865 145 V CB 1.170 33.016 31.823 0.038 0.000 1.043 145 V HN 0.300 nan 8.190 nan 0.000 0.474 146 K N 6.108 126.518 120.400 0.017 0.000 2.273 146 K HA 0.461 4.781 4.320 0.000 0.000 0.287 146 K C -0.729 175.880 176.600 0.015 0.000 1.089 146 K CA -0.160 56.137 56.287 0.016 0.000 0.909 146 K CB 0.794 33.306 32.500 0.020 0.000 1.123 146 K HN 0.543 nan 8.250 nan 0.000 0.473 147 L N 3.649 124.877 121.223 0.008 0.000 2.264 147 L HA 0.184 4.524 4.340 0.000 0.000 0.289 147 L C 1.027 177.908 176.870 0.019 0.000 1.044 147 L CA -0.599 54.246 54.840 0.007 0.000 0.807 147 L CB 1.217 43.272 42.059 -0.007 0.000 1.192 147 L HN 0.709 nan 8.230 nan 0.000 0.425 148 T N -0.426 114.143 114.554 0.025 0.000 2.754 148 T HA 0.120 4.470 4.350 0.000 0.000 0.286 148 T C 1.292 176.009 174.700 0.028 0.000 0.997 148 T CA -0.651 61.462 62.100 0.023 0.000 0.982 148 T CB 1.189 70.072 68.868 0.025 0.000 1.027 148 T HN 0.512 nan 8.240 nan 0.000 0.529 149 L N 0.690 121.922 121.223 0.015 0.000 2.046 149 L HA 0.037 4.377 4.340 0.000 0.000 0.208 149 L C 2.696 179.615 176.870 0.081 0.000 1.077 149 L CA 2.159 57.016 54.840 0.029 0.000 0.747 149 L CB -1.285 40.760 42.059 -0.024 0.000 0.896 149 L HN 1.038 nan 8.230 nan 0.000 0.432 150 G N -1.098 107.735 108.800 0.054 0.000 2.422 150 G HA2 -0.265 3.696 3.960 0.000 0.000 0.218 150 G HA3 -0.265 3.696 3.960 0.000 0.000 0.218 150 G C 1.393 176.372 174.900 0.131 0.000 1.146 150 G CA 0.351 45.494 45.100 0.072 0.000 0.769 150 G HN 0.460 nan 8.290 nan 0.000 0.547 151 Q N -0.305 119.552 119.800 0.095 0.000 2.123 151 Q HA 0.090 4.430 4.340 0.000 0.000 0.199 151 Q C 2.580 178.633 176.000 0.088 0.000 0.966 151 Q CA 0.632 56.491 55.803 0.094 0.000 0.845 151 Q CB -0.122 28.655 28.738 0.065 0.000 0.907 151 Q HN 0.493 nan 8.270 nan 0.000 0.439 152 I N -0.089 120.530 120.570 0.082 0.000 2.179 152 I HA -0.310 3.861 4.170 0.000 0.000 0.242 152 I C 2.283 178.438 176.117 0.063 0.000 1.088 152 I CA 1.340 62.667 61.300 0.045 0.000 1.357 152 I CB -0.377 37.652 38.000 0.048 0.000 1.051 152 I HN 0.238 nan 8.210 nan 0.000 0.409 153 Y N 1.912 122.252 120.300 0.066 0.000 2.114 153 Y HA -0.359 4.192 4.550 0.000 0.000 0.282 153 Y C 2.729 178.664 175.900 0.060 0.000 1.165 153 Y CA 2.503 60.691 58.100 0.147 0.000 1.148 153 Y CB -0.560 38.001 38.460 0.168 0.000 0.972 153 Y HN 0.077 nan 8.280 nan 0.000 0.504 154 T N 1.246 115.942 114.554 0.237 0.000 2.684 154 T HA -0.209 4.142 4.350 0.000 0.000 0.267 154 T C 1.955 176.647 174.700 -0.013 0.000 1.036 154 T CA 1.897 64.077 62.100 0.133 0.000 1.148 154 T CB -0.547 68.416 68.868 0.159 0.000 0.863 154 T HN 0.325 nan 8.240 nan 0.000 0.436 155 L N 1.321 122.521 121.223 -0.039 0.000 2.056 155 L HA -0.051 4.289 4.340 0.000 0.000 0.207 155 L C 2.708 179.446 176.870 -0.221 0.000 1.078 155 L CA 0.967 55.731 54.840 -0.127 0.000 0.749 155 L CB -0.730 41.224 42.059 -0.175 0.000 0.901 155 L HN 0.252 nan 8.230 nan 0.000 0.433 156 V N -4.079 115.669 119.914 -0.276 0.000 3.217 156 V HA -0.065 4.055 4.120 0.000 0.000 0.264 156 V C 2.084 177.974 176.094 -0.341 0.000 1.135 156 V CA 1.400 63.490 62.300 -0.349 0.000 1.142 156 V CB -1.104 30.410 31.823 -0.515 0.000 0.754 156 V HN 0.566 nan 8.190 nan 0.000 0.484 157 T N -1.807 112.545 114.554 -0.336 0.000 3.107 157 T HA 0.354 4.704 4.350 0.000 0.000 0.249 157 T C 0.575 175.190 174.700 -0.140 0.000 1.096 157 T CA -0.217 61.716 62.100 -0.278 0.000 1.012 157 T CB -0.578 68.037 68.868 -0.422 0.000 0.977 157 T HN 0.424 nan 8.240 nan 0.000 0.527 158 L N 2.086 123.241 121.223 -0.113 0.000 2.485 158 L HA 0.275 4.615 4.340 0.000 0.000 0.275 158 L C -2.157 174.688 176.870 -0.042 0.000 1.207 158 L CA -1.992 52.819 54.840 -0.049 0.000 0.855 158 L CB -0.076 41.969 42.059 -0.024 0.000 1.114 158 L HN -0.021 nan 8.230 nan 0.000 0.485 159 P HA 0.059 nan 4.420 nan 0.000 0.264 159 P C 0.680 177.977 177.300 -0.005 0.000 1.193 159 P CA 0.733 63.827 63.100 -0.010 0.000 0.763 159 P CB 0.850 32.551 31.700 0.002 0.000 0.810 160 G N 1.406 110.202 108.800 -0.007 0.000 2.195 160 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 160 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 160 G C 0.048 174.946 174.900 -0.002 0.000 0.984 160 G CA -0.229 44.872 45.100 0.002 0.000 0.633 160 G HN 0.526 nan 8.290 nan 0.000 0.525 161 V N 1.495 121.392 119.914 -0.029 0.000 2.408 161 V HA 0.596 4.716 4.120 0.000 0.000 0.267 161 V C 1.409 177.472 176.094 -0.052 0.000 1.047 161 V CA 0.870 63.139 62.300 -0.051 0.000 0.937 161 V CB 1.225 32.979 31.823 -0.116 0.000 0.999 161 V HN 0.631 nan 8.190 nan 0.000 0.472 162 G N 3.366 112.154 108.800 -0.021 0.000 3.192 162 G HA2 0.630 4.591 3.960 0.000 0.000 0.239 162 G HA3 0.630 4.591 3.960 0.000 0.000 0.239 162 G C 0.215 175.097 174.900 -0.031 0.000 1.084 162 G CA 0.704 45.792 45.100 -0.021 0.000 0.784 162 G HN 0.985 nan 8.290 nan 0.000 0.540 163 A N -0.620 122.187 122.820 -0.022 0.000 2.601 163 A HA 0.700 5.020 4.320 0.000 0.000 0.291 163 A C -2.330 175.253 177.584 -0.001 0.000 1.075 163 A CA -0.590 51.430 52.037 -0.029 0.000 0.671 163 A CB 1.428 20.464 19.000 0.060 0.000 1.277 163 A HN 0.666 nan 8.150 nan 0.000 0.417 164 L N 0.455 121.673 121.223 -0.010 0.000 2.409 164 L HA 0.670 5.010 4.340 0.000 0.000 0.272 164 L C -0.371 176.585 176.870 0.143 0.000 0.980 164 L CA -0.262 54.601 54.840 0.040 0.000 0.826 164 L CB 1.734 43.772 42.059 -0.034 0.000 1.268 164 L HN 0.701 nan 8.230 nan 0.000 0.407 165 K N 4.020 124.536 120.400 0.195 0.000 2.264 165 K HA 0.321 4.641 4.320 0.000 0.000 0.277 165 K C -0.727 175.958 176.600 0.142 0.000 1.067 165 K CA -0.463 55.913 56.287 0.148 0.000 0.900 165 K CB 0.707 33.109 32.500 -0.163 0.000 1.124 165 K HN 0.554 nan 8.250 nan 0.000 0.469 166 Q N 3.080 122.938 119.800 0.097 0.000 2.503 166 Q HA 0.117 4.457 4.340 0.000 0.000 0.227 166 Q C -0.897 175.111 176.000 0.013 0.000 1.109 166 Q CA 0.042 55.886 55.803 0.069 0.000 0.922 166 Q CB 1.316 30.090 28.738 0.059 0.000 1.249 166 Q HN 0.541 nan 8.270 nan 0.000 0.530 167 T N 1.447 115.988 114.554 -0.022 0.000 3.598 167 T HA 0.260 4.610 4.350 0.000 0.000 0.343 167 T C -0.149 174.388 174.700 -0.271 0.000 1.697 167 T CA 0.039 61.966 62.100 -0.288 0.000 1.247 167 T CB 0.008 68.696 68.868 -0.299 0.000 1.210 167 T HN 0.273 nan 8.240 nan 0.000 0.820 168 S N 0.550 116.236 115.700 -0.024 0.000 2.546 168 S HA 0.621 5.091 4.470 0.000 0.000 0.274 168 S C 0.980 175.787 174.600 0.344 0.000 1.121 168 S CA -0.558 57.767 58.200 0.208 0.000 0.887 168 S CB 1.544 64.817 63.200 0.120 0.000 1.094 168 S HN 0.461 nan 8.310 nan 0.000 0.474 169 G N 1.360 110.370 108.800 0.351 0.000 3.141 169 G HA2 0.129 4.090 3.960 0.000 0.000 0.218 169 G HA3 0.129 4.090 3.960 0.000 0.000 0.218 169 G C 0.031 175.016 174.900 0.143 0.000 1.170 169 G CA -0.156 45.080 45.100 0.226 0.000 0.769 169 G HN 0.681 nan 8.290 nan 0.000 0.546 170 D N 1.178 121.660 120.400 0.138 0.000 2.402 170 D HA 0.130 4.770 4.640 0.000 0.000 0.235 170 D C 1.395 177.768 176.300 0.122 0.000 1.226 170 D CA -0.272 53.799 54.000 0.119 0.000 0.918 170 D CB 0.441 41.302 40.800 0.103 0.000 1.043 170 D HN 0.105 nan 8.370 nan 0.000 0.506 171 L N 3.569 124.868 121.223 0.126 0.000 2.599 171 L HA -0.052 4.288 4.340 0.000 0.000 0.230 171 L C 1.519 178.493 176.870 0.173 0.000 1.141 171 L CA 0.001 54.914 54.840 0.122 0.000 0.877 171 L CB -0.309 41.807 42.059 0.095 0.000 1.009 171 L HN 0.417 nan 8.230 nan 0.000 0.447 172 Y N 1.154 121.475 120.300 0.034 0.000 2.269 172 Y HA -0.174 4.376 4.550 0.000 0.000 0.294 172 Y C 2.538 178.458 175.900 0.033 0.000 1.120 172 Y CA 1.358 59.474 58.100 0.027 0.000 1.159 172 Y CB -0.275 38.200 38.460 0.024 0.000 1.024 172 Y HN 0.169 nan 8.280 nan 0.000 0.532 173 Q N -0.491 119.301 119.800 -0.014 0.000 2.124 173 Q HA -0.231 4.110 4.340 0.000 0.000 0.202 173 Q C 2.293 178.280 176.000 -0.022 0.000 0.977 173 Q CA 1.896 57.634 55.803 -0.107 0.000 0.850 173 Q CB -0.178 28.536 28.738 -0.039 0.000 0.901 173 Q HN 0.507 nan 8.270 nan 0.000 0.429 174 M N 1.107 120.729 119.600 0.037 0.000 2.106 174 M HA -0.232 4.248 4.480 0.000 0.000 0.259 174 M C 1.641 177.964 176.300 0.038 0.000 1.068 174 M CA 2.293 57.620 55.300 0.044 0.000 1.100 174 M CB -0.131 32.504 32.600 0.058 0.000 1.351 174 M HN 0.290 nan 8.290 nan 0.000 0.404 175 E N -0.865 119.367 120.200 0.053 0.000 2.299 175 E HA -0.137 4.213 4.350 0.000 0.000 0.193 175 E C 1.753 178.369 176.600 0.027 0.000 0.998 175 E CA 1.277 57.708 56.400 0.053 0.000 0.851 175 E CB -0.682 29.070 29.700 0.086 0.000 0.795 175 E HN 0.727 nan 8.360 nan 0.000 0.492 176 Q N 0.291 120.074 119.800 -0.028 0.000 2.079 176 Q HA -0.003 4.338 4.340 0.000 0.000 0.200 176 Q C 2.254 178.247 176.000 -0.011 0.000 0.974 176 Q CA 1.583 57.344 55.803 -0.069 0.000 0.840 176 Q CB -0.169 28.443 28.738 -0.210 0.000 0.898 176 Q HN 0.385 nan 8.270 nan 0.000 0.430 177 I N 0.571 121.159 120.570 0.031 0.000 2.163 177 I HA -0.305 3.865 4.170 0.000 0.000 0.243 177 I C 2.560 178.761 176.117 0.140 0.000 1.085 177 I CA 1.097 62.480 61.300 0.139 0.000 1.347 177 I CB -0.200 37.865 38.000 0.109 0.000 1.044 177 I HN 0.119 nan 8.210 nan 0.000 0.408 178 R N 1.563 122.103 120.500 0.067 0.000 2.081 178 R HA -0.203 4.137 4.340 0.000 0.000 0.235 178 R C 2.295 178.610 176.300 0.026 0.000 1.131 178 R CA 1.805 57.933 56.100 0.046 0.000 0.960 178 R CB -0.625 29.689 30.300 0.023 0.000 0.856 178 R HN 0.230 nan 8.270 nan 0.000 0.436 179 R N -0.042 120.462 120.500 0.008 0.000 2.081 179 R HA -0.077 4.263 4.340 0.000 0.000 0.235 179 R C 1.644 177.910 176.300 -0.056 0.000 1.131 179 R CA 1.708 57.800 56.100 -0.013 0.000 0.960 179 R CB -0.104 30.193 30.300 -0.005 0.000 0.856 179 R HN 0.184 nan 8.270 nan 0.000 0.436 180 E N -0.101 120.029 120.200 -0.116 0.000 2.216 180 E HA -0.065 4.286 4.350 0.000 0.000 0.192 180 E C 0.005 176.343 176.600 -0.437 0.000 0.988 180 E CA 1.031 57.266 56.400 -0.275 0.000 0.834 180 E CB 0.158 29.639 29.700 -0.365 0.000 0.772 180 E HN 0.556 nan 8.360 nan 0.000 0.479 181 H N 0.137 119.227 119.070 0.033 0.000 2.340 181 H HA 0.145 4.701 4.556 0.000 0.000 0.233 181 H C -1.643 173.677 175.328 -0.014 0.000 1.435 181 H CA -1.476 54.571 56.048 -0.002 0.000 1.389 181 H CB 0.993 30.735 29.762 -0.033 0.000 1.491 181 H HN -0.002 nan 8.280 nan 0.000 0.518 182 P HA -0.175 nan 4.420 nan 0.000 0.218 182 P C 0.311 177.623 177.300 0.021 0.000 1.148 182 P CA 1.198 64.314 63.100 0.027 0.000 0.822 182 P CB 0.594 32.300 31.700 0.011 0.000 0.784 183 D N -0.843 119.573 120.400 0.027 0.000 2.350 183 D HA 0.061 4.701 4.640 0.000 0.000 0.213 183 D C 0.786 177.080 176.300 -0.010 0.000 1.031 183 D CA -0.103 53.901 54.000 0.007 0.000 0.861 183 D CB -0.500 40.304 40.800 0.007 0.000 0.926 183 D HN 0.138 nan 8.370 nan 0.000 0.520 184 L N 1.583 122.805 121.223 -0.000 0.000 2.462 184 L HA 0.050 4.390 4.340 0.000 0.000 0.272 184 L C -0.247 176.566 176.870 -0.096 0.000 1.166 184 L CA -0.097 54.713 54.840 -0.049 0.000 0.880 184 L CB 0.804 42.834 42.059 -0.049 0.000 1.142 184 L HN -0.266 nan 8.230 nan 0.000 0.473 185 V N 7.311 127.139 119.914 -0.143 0.000 2.479 185 V HA 0.087 4.207 4.120 0.000 0.000 0.281 185 V C 0.376 176.263 176.094 -0.346 0.000 1.031 185 V CA -0.027 62.116 62.300 -0.262 0.000 1.038 185 V CB 0.703 32.334 31.823 -0.320 0.000 0.981 185 V HN 0.569 nan 8.190 nan 0.000 0.478 186 L N 6.626 127.644 121.223 -0.342 0.000 2.345 186 L HA 0.489 4.830 4.340 0.000 0.000 0.274 186 L C -1.260 175.468 176.870 -0.236 0.000 0.999 186 L CA -0.601 54.096 54.840 -0.238 0.000 0.849 186 L CB 1.284 43.282 42.059 -0.102 0.000 1.220 186 L HN 0.572 nan 8.230 nan 0.000 0.422 187 Y N 2.606 122.902 120.300 -0.006 0.000 2.350 187 Y HA 0.180 4.730 4.550 0.000 0.000 0.340 187 Y C 0.629 176.531 175.900 0.003 0.000 1.006 187 Y CA -0.577 57.521 58.100 -0.003 0.000 1.166 187 Y CB 0.692 39.110 38.460 -0.069 0.000 1.168 187 Y HN 0.558 nan 8.280 nan 0.000 0.502 188 N N 1.468 120.295 118.700 0.212 0.000 2.497 188 N HA 0.163 4.903 4.740 0.000 0.000 0.268 188 N C 1.003 176.598 175.510 0.141 0.000 1.171 188 N CA 0.492 53.646 53.050 0.173 0.000 0.948 188 N CB 0.935 39.555 38.487 0.222 0.000 1.069 188 N HN 0.868 nan 8.380 nan 0.000 0.460 189 G N 2.099 110.924 108.800 0.042 0.000 2.656 189 G HA2 -0.038 3.923 3.960 0.000 0.000 0.211 189 G HA3 -0.038 3.923 3.960 0.000 0.000 0.211 189 G C -0.395 174.441 174.900 -0.107 0.000 1.137 189 G CA 0.165 45.200 45.100 -0.109 0.000 0.802 189 G HN 0.541 nan 8.290 nan 0.000 0.527 190 Y N 2.076 122.428 120.300 0.087 0.000 2.404 190 Y HA 0.292 4.842 4.550 0.000 0.000 0.344 190 Y C 0.825 176.805 175.900 0.133 0.000 0.970 190 Y CA -1.628 56.522 58.100 0.083 0.000 1.180 190 Y CB 1.344 39.855 38.460 0.083 0.000 1.138 190 Y HN 0.015 nan 8.280 nan 0.000 0.510 191 D N 1.681 122.237 120.400 0.260 0.000 2.133 191 D HA -0.209 4.431 4.640 0.000 0.000 0.195 191 D C 1.355 177.864 176.300 0.349 0.000 0.997 191 D CA 1.676 55.822 54.000 0.243 0.000 0.840 191 D CB 0.089 40.985 40.800 0.160 0.000 0.947 191 D HN 0.626 nan 8.370 nan 0.000 0.452 192 E N 0.062 120.417 120.200 0.258 0.000 2.401 192 E HA -0.066 4.284 4.350 0.000 0.000 0.199 192 E C 1.636 178.349 176.600 0.189 0.000 1.023 192 E CA 0.499 57.012 56.400 0.187 0.000 0.859 192 E CB -0.386 29.367 29.700 0.087 0.000 0.780 192 E HN 0.624 nan 8.360 nan 0.000 0.523 193 I N -4.116 116.601 120.570 0.245 0.000 3.966 193 I HA 0.314 4.485 4.170 0.000 0.000 0.324 193 I C 1.039 177.308 176.117 0.253 0.000 1.517 193 I CA -0.532 60.890 61.300 0.204 0.000 1.117 193 I CB 0.082 38.175 38.000 0.156 0.000 1.190 193 I HN -0.172 nan 8.210 nan 0.000 0.466 194 F N 3.240 123.298 119.950 0.180 0.000 2.045 194 F HA -0.325 4.203 4.527 0.000 0.000 0.297 194 F C 2.508 178.388 175.800 0.134 0.000 1.114 194 F CA 2.641 60.751 58.000 0.184 0.000 1.207 194 F CB -0.291 38.885 39.000 0.293 0.000 0.964 194 F HN 0.230 nan 8.300 nan 0.000 0.486 195 A N -0.724 122.190 122.820 0.156 0.000 1.883 195 A HA -0.220 4.100 4.320 0.000 0.000 0.217 195 A C 2.373 179.923 177.584 -0.057 0.000 1.186 195 A CA 2.323 54.354 52.037 -0.009 0.000 0.624 195 A CB -1.394 17.656 19.000 0.083 0.000 0.822 195 A HN 0.477 nan 8.150 nan 0.000 0.444 196 S N -0.582 115.126 115.700 0.013 0.000 2.382 196 S HA -0.039 4.431 4.470 0.000 0.000 0.228 196 S C 2.060 176.654 174.600 -0.011 0.000 1.027 196 S CA 1.059 59.265 58.200 0.011 0.000 0.991 196 S CB -0.647 62.579 63.200 0.044 0.000 0.823 196 S HN 0.795 nan 8.310 nan 0.000 0.469 197 G N 2.040 110.831 108.800 -0.015 0.000 2.459 197 G HA2 -0.161 3.800 3.960 0.000 0.000 0.217 197 G HA3 -0.161 3.800 3.960 0.000 0.000 0.217 197 G C 1.315 176.153 174.900 -0.102 0.000 1.183 197 G CA 0.721 45.806 45.100 -0.025 0.000 0.776 197 G HN 0.440 nan 8.290 nan 0.000 0.552 198 L N -0.297 120.781 121.223 -0.242 0.000 2.042 198 L HA -0.078 4.262 4.340 0.000 0.000 0.210 198 L C 2.741 179.539 176.870 -0.119 0.000 1.076 198 L CA 0.675 55.374 54.840 -0.236 0.000 0.749 198 L CB -0.543 41.296 42.059 -0.367 0.000 0.893 198 L HN 0.227 nan 8.230 nan 0.000 0.432 199 L N 0.398 121.568 121.223 -0.089 0.000 2.083 199 L HA -0.107 4.233 4.340 0.000 0.000 0.209 199 L C 2.556 179.414 176.870 -0.020 0.000 1.083 199 L CA 1.912 56.725 54.840 -0.044 0.000 0.752 199 L CB -0.636 41.407 42.059 -0.027 0.000 0.899 199 L HN 0.135 nan 8.230 nan 0.000 0.433 200 A N -1.606 121.207 122.820 -0.011 0.000 2.066 200 A HA 0.331 4.651 4.320 0.000 0.000 0.218 200 A C 1.877 179.467 177.584 0.011 0.000 1.157 200 A CA 1.181 53.227 52.037 0.016 0.000 0.670 200 A CB -0.525 18.497 19.000 0.037 0.000 0.804 200 A HN 0.699 nan 8.150 nan 0.000 0.453 201 G N -2.825 105.967 108.800 -0.012 0.000 3.246 201 G HA2 0.304 4.264 3.960 0.000 0.000 0.218 201 G HA3 0.304 4.264 3.960 0.000 0.000 0.218 201 G C 0.431 175.313 174.900 -0.030 0.000 0.978 201 G CA 0.038 45.131 45.100 -0.013 0.000 0.825 201 G HN 1.253 nan 8.290 nan 0.000 0.546 202 A N 1.153 123.949 122.820 -0.040 0.000 2.520 202 A HA 0.472 4.792 4.320 0.000 0.000 0.235 202 A C 0.934 178.474 177.584 -0.072 0.000 1.065 202 A CA 1.255 53.262 52.037 -0.050 0.000 0.764 202 A CB 0.190 19.164 19.000 -0.042 0.000 1.002 202 A HN 0.752 nan 8.150 nan 0.000 0.502 203 D N -0.094 120.261 120.400 -0.076 0.000 2.501 203 D HA 0.454 5.094 4.640 0.000 0.000 0.224 203 D C 0.357 176.647 176.300 -0.017 0.000 1.202 203 D CA 0.527 54.490 54.000 -0.062 0.000 0.829 203 D CB 0.051 40.809 40.800 -0.071 0.000 1.023 203 D HN 0.928 nan 8.370 nan 0.000 0.499 204 G N -1.832 106.992 108.800 0.039 0.000 2.325 204 G HA2 0.557 4.517 3.960 0.000 0.000 0.295 204 G HA3 0.557 4.517 3.960 0.000 0.000 0.295 204 G C -1.093 174.055 174.900 0.413 0.000 1.274 204 G CA -0.392 44.847 45.100 0.231 0.000 0.857 204 G HN 0.566 nan 8.290 nan 0.000 0.499 205 G N -1.309 107.843 108.800 0.586 0.000 2.677 205 G HA2 0.668 4.628 3.960 0.000 0.000 0.291 205 G HA3 0.668 4.628 3.960 0.000 0.000 0.291 205 G C -1.761 173.311 174.900 0.286 0.000 1.435 205 G CA -0.609 44.817 45.100 0.544 0.000 0.826 205 G HN 0.796 nan 8.290 nan 0.000 0.491 206 I N 0.508 121.015 120.570 -0.106 0.000 2.499 206 I HA 0.681 4.851 4.170 0.000 0.000 0.288 206 I C 0.209 175.820 176.117 -0.843 0.000 1.048 206 I CA -0.577 60.397 61.300 -0.544 0.000 1.062 206 I CB 2.441 39.960 38.000 -0.801 0.000 1.238 206 I HN 0.809 nan 8.210 nan 0.000 0.426 207 G N 2.034 109.919 108.800 -1.524 0.000 2.718 207 G HA2 0.359 4.319 3.960 0.000 0.000 0.295 207 G HA3 0.359 4.319 3.960 0.000 0.000 0.295 207 G C 0.252 174.614 174.900 -0.896 0.000 1.421 207 G CA -0.022 44.318 45.100 -1.267 0.000 0.902 207 G HN 0.591 nan 8.290 nan 0.000 0.501 208 S N -0.793 114.674 115.700 -0.388 0.000 2.414 208 S HA -0.123 4.347 4.470 0.000 0.000 0.227 208 S C 2.210 176.773 174.600 -0.062 0.000 1.022 208 S CA 2.071 60.176 58.200 -0.158 0.000 0.958 208 S CB -0.474 62.750 63.200 0.040 0.000 0.797 208 S HN 1.248 nan 8.310 nan 0.000 0.493 209 T N -1.826 112.715 114.554 -0.022 0.000 3.113 209 T HA 0.049 4.399 4.350 0.000 0.000 0.263 209 T C 1.276 176.105 174.700 0.215 0.000 1.143 209 T CA 0.251 62.418 62.100 0.112 0.000 1.090 209 T CB -0.748 68.223 68.868 0.171 0.000 0.922 209 T HN 0.382 nan 8.240 nan 0.000 0.521 210 Y N 2.353 122.583 120.300 -0.118 0.000 2.497 210 Y HA 0.107 4.657 4.550 0.000 0.000 0.292 210 Y C 2.288 178.181 175.900 -0.011 0.000 1.137 210 Y CA -0.647 57.391 58.100 -0.104 0.000 1.285 210 Y CB -1.051 37.284 38.460 -0.209 0.000 0.991 210 Y HN 0.360 nan 8.280 nan 0.000 0.556 211 N N 0.645 119.448 118.700 0.171 0.000 2.289 211 N HA -0.107 4.633 4.740 0.000 0.000 0.184 211 N C 1.675 177.367 175.510 0.303 0.000 1.016 211 N CA 1.745 54.913 53.050 0.197 0.000 0.872 211 N CB -0.035 38.525 38.487 0.122 0.000 0.973 211 N HN 0.566 nan 8.380 nan 0.000 0.433 212 I N -2.876 117.812 120.570 0.198 0.000 4.187 212 I HA 0.255 4.425 4.170 0.000 0.000 0.326 212 I C 1.008 177.071 176.117 -0.089 0.000 1.302 212 I CA 0.149 61.580 61.300 0.219 0.000 1.196 212 I CB 0.236 38.319 38.000 0.139 0.000 1.095 212 I HN -0.111 nan 8.210 nan 0.000 0.411 213 M N -0.262 119.117 119.600 -0.368 0.000 3.859 213 M HA 0.540 5.020 4.480 0.000 0.000 0.494 213 M C 0.858 176.673 176.300 -0.808 0.000 1.804 213 M CA -0.123 54.444 55.300 -1.221 0.000 0.670 213 M CB 0.167 32.216 32.600 -0.917 0.000 1.466 213 M HN -0.050 nan 8.290 nan 0.000 0.548 214 G N 1.602 110.226 108.800 -0.293 0.000 2.462 214 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 214 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 214 G C 0.914 175.738 174.900 -0.127 0.000 1.121 214 G CA 1.379 46.419 45.100 -0.100 0.000 0.758 214 G HN 0.955 nan 8.290 nan 0.000 0.559 215 W N 0.916 122.180 121.300 -0.059 0.000 2.392 215 W HA 0.072 4.733 4.660 0.000 0.000 0.279 215 W C 2.254 178.702 176.519 -0.118 0.000 1.225 215 W CA 0.597 57.893 57.345 -0.082 0.000 1.233 215 W CB -0.282 29.134 29.460 -0.073 0.000 1.122 215 W HN 0.044 nan 8.180 nan 0.000 0.561 216 R N -0.522 119.631 120.500 -0.579 0.000 2.090 216 R HA -0.116 4.224 4.340 0.000 0.000 0.228 216 R C 2.025 178.046 176.300 -0.466 0.000 1.110 216 R CA 1.715 57.514 56.100 -0.501 0.000 0.973 216 R CB -0.893 28.953 30.300 -0.757 0.000 0.869 216 R HN 0.285 nan 8.270 nan 0.000 0.440 217 Y N 1.012 121.053 120.300 -0.431 0.000 2.263 217 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 217 Y C 2.617 178.394 175.900 -0.205 0.000 1.130 217 Y CA 0.837 58.605 58.100 -0.555 0.000 1.179 217 Y CB -0.156 37.532 38.460 -1.286 0.000 0.998 217 Y HN -0.031 nan 8.280 nan 0.000 0.532 218 Q N -0.238 119.541 119.800 -0.036 0.000 2.124 218 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 218 Q C 2.588 178.634 176.000 0.076 0.000 0.977 218 Q CA 1.368 57.202 55.803 0.052 0.000 0.850 218 Q CB -0.873 27.896 28.738 0.051 0.000 0.901 218 Q HN 0.613 nan 8.270 nan 0.000 0.429 219 G N 1.132 109.958 108.800 0.044 0.000 2.446 219 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 219 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 219 G C 1.568 176.506 174.900 0.063 0.000 1.168 219 G CA 0.623 45.753 45.100 0.050 0.000 0.771 219 G HN 0.291 nan 8.290 nan 0.000 0.551 220 I N 0.280 120.900 120.570 0.082 0.000 2.264 220 I HA -0.176 3.995 4.170 0.000 0.000 0.248 220 I C 2.780 178.994 176.117 0.162 0.000 1.111 220 I CA 0.500 61.889 61.300 0.148 0.000 1.382 220 I CB -0.159 38.020 38.000 0.297 0.000 1.060 220 I HN 0.042 nan 8.210 nan 0.000 0.418 221 V N 0.857 120.903 119.914 0.220 0.000 2.295 221 V HA -0.289 3.832 4.120 0.000 0.000 0.246 221 V C 2.401 178.545 176.094 0.082 0.000 1.049 221 V CA 1.856 64.246 62.300 0.151 0.000 1.024 221 V CB -0.617 31.319 31.823 0.187 0.000 0.648 221 V HN 0.399 nan 8.190 nan 0.000 0.447 222 K N 0.264 120.710 120.400 0.077 0.000 2.057 222 K HA -0.144 4.177 4.320 0.000 0.000 0.207 222 K C 2.328 178.952 176.600 0.040 0.000 1.049 222 K CA 1.480 57.797 56.287 0.051 0.000 0.931 222 K CB -0.485 32.043 32.500 0.047 0.000 0.714 222 K HN 0.466 nan 8.250 nan 0.000 0.440 223 A N 1.894 124.739 122.820 0.043 0.000 1.859 223 A HA -0.182 4.138 4.320 0.000 0.000 0.217 223 A C 2.163 179.761 177.584 0.023 0.000 1.198 223 A CA 1.519 53.575 52.037 0.031 0.000 0.629 223 A CB -0.925 18.095 19.000 0.034 0.000 0.830 223 A HN 0.196 nan 8.150 nan 0.000 0.446 224 L N -0.764 120.473 121.223 0.023 0.000 2.261 224 L HA -0.192 4.149 4.340 0.000 0.000 0.216 224 L C 2.585 179.459 176.870 0.006 0.000 1.114 224 L CA 1.783 56.628 54.840 0.007 0.000 0.777 224 L CB -0.411 41.642 42.059 -0.010 0.000 0.910 224 L HN 0.524 nan 8.230 nan 0.000 0.440 225 K N 0.753 121.162 120.400 0.014 0.000 2.116 225 K HA -0.107 4.213 4.320 0.000 0.000 0.203 225 K C 1.323 177.930 176.600 0.012 0.000 1.052 225 K CA 0.958 57.252 56.287 0.013 0.000 0.952 225 K CB 0.192 32.704 32.500 0.019 0.000 0.729 225 K HN 0.316 nan 8.250 nan 0.000 0.446 226 E N -0.026 120.183 120.200 0.014 0.000 2.403 226 E HA 0.066 4.417 4.350 0.000 0.000 0.187 226 E C 0.109 176.714 176.600 0.010 0.000 1.073 226 E CA 0.176 56.583 56.400 0.012 0.000 0.888 226 E CB 0.354 30.062 29.700 0.014 0.000 1.035 226 E HN 0.547 nan 8.360 nan 0.000 0.471 227 G N 3.004 111.809 108.800 0.008 0.000 2.356 227 G HA2 -0.270 3.691 3.960 0.000 0.000 0.296 227 G HA3 -0.270 3.691 3.960 0.000 0.000 0.296 227 G C -0.116 174.789 174.900 0.007 0.000 1.022 227 G CA 0.656 45.760 45.100 0.006 0.000 0.961 227 G HN 0.299 nan 8.290 nan 0.000 0.510 228 D N 0.741 121.147 120.400 0.010 0.000 2.736 228 D HA 0.206 4.846 4.640 0.000 0.000 0.293 228 D C 2.177 178.484 176.300 0.012 0.000 1.241 228 D CA -0.443 53.563 54.000 0.011 0.000 0.965 228 D CB -0.397 40.411 40.800 0.013 0.000 0.992 228 D HN 0.284 nan 8.370 nan 0.000 0.510 229 I N -0.394 120.181 120.570 0.009 0.000 2.236 229 I HA -0.288 3.882 4.170 0.000 0.000 0.249 229 I C 1.739 177.863 176.117 0.012 0.000 1.102 229 I CA 1.386 62.692 61.300 0.010 0.000 1.365 229 I CB -1.275 36.729 38.000 0.007 0.000 1.051 229 I HN 0.209 nan 8.210 nan 0.000 0.420 230 Q N 1.483 121.290 119.800 0.010 0.000 2.084 230 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 230 Q C 2.223 178.230 176.000 0.012 0.000 0.978 230 Q CA 3.005 58.814 55.803 0.010 0.000 0.844 230 Q CB -0.536 28.207 28.738 0.009 0.000 0.898 230 Q HN 0.647 nan 8.270 nan 0.000 0.426 231 T N 0.046 114.608 114.554 0.013 0.000 2.857 231 T HA -0.030 4.321 4.350 0.000 0.000 0.266 231 T C 1.693 176.403 174.700 0.016 0.000 1.048 231 T CA 0.992 63.101 62.100 0.014 0.000 1.139 231 T CB -0.464 68.414 68.868 0.017 0.000 0.874 231 T HN 0.433 nan 8.240 nan 0.000 0.455 232 A N 1.700 124.533 122.820 0.021 0.000 1.883 232 A HA -0.196 4.125 4.320 0.000 0.000 0.217 232 A C 2.310 179.911 177.584 0.028 0.000 1.186 232 A CA 1.566 53.622 52.037 0.031 0.000 0.624 232 A CB -0.716 18.302 19.000 0.031 0.000 0.822 232 A HN 0.510 nan 8.150 nan 0.000 0.444 233 Q N -0.754 119.059 119.800 0.022 0.000 2.096 233 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 233 Q C 2.247 178.254 176.000 0.012 0.000 0.982 233 Q CA 1.884 57.699 55.803 0.020 0.000 0.850 233 Q CB -0.224 28.523 28.738 0.016 0.000 0.901 233 Q HN 0.736 nan 8.270 nan 0.000 0.422 234 K N 0.851 121.256 120.400 0.007 0.000 2.057 234 K HA -0.156 4.164 4.320 0.000 0.000 0.207 234 K C 2.015 178.607 176.600 -0.014 0.000 1.049 234 K CA 0.912 57.199 56.287 0.001 0.000 0.931 234 K CB -0.040 32.462 32.500 0.004 0.000 0.714 234 K HN 0.135 nan 8.250 nan 0.000 0.440 235 L N 0.631 121.841 121.223 -0.022 0.000 2.056 235 L HA -0.191 4.149 4.340 0.000 0.000 0.207 235 L C 2.765 179.578 176.870 -0.095 0.000 1.078 235 L CA 1.240 56.039 54.840 -0.069 0.000 0.749 235 L CB -0.427 41.588 42.059 -0.073 0.000 0.901 235 L HN 0.266 nan 8.230 nan 0.000 0.433 236 Q N -0.165 119.615 119.800 -0.033 0.000 2.124 236 Q HA -0.213 4.128 4.340 0.000 0.000 0.202 236 Q C 2.252 178.251 176.000 -0.003 0.000 0.977 236 Q CA 2.435 58.240 55.803 0.002 0.000 0.850 236 Q CB -0.334 28.445 28.738 0.070 0.000 0.901 236 Q HN 0.479 nan 8.270 nan 0.000 0.429 237 T N -1.559 112.993 114.554 -0.003 0.000 2.951 237 T HA -0.067 4.284 4.350 0.000 0.000 0.268 237 T C 1.432 176.123 174.700 -0.014 0.000 1.073 237 T CA 1.050 63.150 62.100 0.000 0.000 1.134 237 T CB -0.150 68.721 68.868 0.006 0.000 0.884 237 T HN 0.192 nan 8.240 nan 0.000 0.479 238 E N 0.558 120.737 120.200 -0.035 0.000 2.106 238 E HA -0.017 4.334 4.350 0.000 0.000 0.192 238 E C 2.537 179.099 176.600 -0.064 0.000 0.984 238 E CA 0.895 57.270 56.400 -0.041 0.000 0.806 238 E CB -0.889 28.782 29.700 -0.048 0.000 0.750 238 E HN 0.615 nan 8.360 nan 0.000 0.458 239 C N 0.996 120.230 119.300 -0.111 0.000 2.432 239 C HA -0.097 4.364 4.460 0.000 0.000 0.277 239 C C 2.382 177.369 174.990 -0.006 0.000 1.249 239 C CA 0.667 59.617 59.018 -0.112 0.000 1.725 239 C CB -1.356 26.266 27.740 -0.196 0.000 2.028 239 C HN 0.523 nan 8.230 nan 0.000 0.477 240 N N 0.378 119.085 118.700 0.012 0.000 2.289 240 N HA -0.144 4.597 4.740 0.000 0.000 0.184 240 N C 1.672 177.195 175.510 0.021 0.000 1.016 240 N CA 0.947 54.016 53.050 0.032 0.000 0.872 240 N CB -0.111 38.396 38.487 0.034 0.000 0.973 240 N HN 0.630 nan 8.380 nan 0.000 0.433 241 K N 0.500 120.906 120.400 0.010 0.000 2.097 241 K HA -0.026 4.294 4.320 0.000 0.000 0.205 241 K C 1.968 178.578 176.600 0.016 0.000 1.050 241 K CA 0.695 56.989 56.287 0.012 0.000 0.938 241 K CB 0.058 32.563 32.500 0.009 0.000 0.718 241 K HN -0.001 nan 8.250 nan 0.000 0.442 242 V N 1.648 121.571 119.914 0.015 0.000 2.379 242 V HA -0.201 3.919 4.120 0.000 0.000 0.245 242 V C 2.108 178.222 176.094 0.033 0.000 1.044 242 V CA 1.495 63.809 62.300 0.023 0.000 1.036 242 V CB -0.314 31.517 31.823 0.013 0.000 0.664 242 V HN 0.243 nan 8.190 nan 0.000 0.453 243 I N 0.151 120.745 120.570 0.041 0.000 2.226 243 I HA -0.225 3.945 4.170 0.000 0.000 0.245 243 I C 2.225 178.358 176.117 0.027 0.000 1.100 243 I CA 1.473 62.801 61.300 0.047 0.000 1.374 243 I CB -0.496 37.546 38.000 0.070 0.000 1.057 243 I HN 0.295 nan 8.210 nan 0.000 0.413 244 D N 0.716 121.128 120.400 0.021 0.000 2.133 244 D HA -0.204 4.436 4.640 0.000 0.000 0.195 244 D C 1.963 178.270 176.300 0.012 0.000 0.997 244 D CA 1.221 55.228 54.000 0.012 0.000 0.840 244 D CB -0.309 40.498 40.800 0.011 0.000 0.947 244 D HN 0.187 nan 8.370 nan 0.000 0.452 245 L N 0.333 121.567 121.223 0.018 0.000 2.027 245 L HA -0.062 4.278 4.340 0.000 0.000 0.206 245 L C 2.079 178.960 176.870 0.018 0.000 1.074 245 L CA 1.409 56.262 54.840 0.021 0.000 0.745 245 L CB -0.622 41.454 42.059 0.029 0.000 0.898 245 L HN 0.031 nan 8.230 nan 0.000 0.433 246 L N -0.838 120.396 121.223 0.019 0.000 2.042 246 L HA -0.251 4.090 4.340 0.000 0.000 0.210 246 L C 2.578 179.442 176.870 -0.010 0.000 1.076 246 L CA 1.557 56.403 54.840 0.010 0.000 0.749 246 L CB -0.542 41.528 42.059 0.019 0.000 0.893 246 L HN 0.294 nan 8.230 nan 0.000 0.432 247 I N -0.283 120.282 120.570 -0.007 0.000 2.226 247 I HA -0.306 3.864 4.170 0.000 0.000 0.245 247 I C 2.570 178.678 176.117 -0.015 0.000 1.100 247 I CA 1.424 62.712 61.300 -0.019 0.000 1.374 247 I CB -0.237 37.755 38.000 -0.015 0.000 1.057 247 I HN 0.232 nan 8.210 nan 0.000 0.413 248 K N 0.170 120.568 120.400 -0.004 0.000 2.057 248 K HA -0.156 4.164 4.320 0.000 0.000 0.206 248 K C 2.095 178.698 176.600 0.004 0.000 1.050 248 K CA 2.053 58.341 56.287 0.002 0.000 0.935 248 K CB -0.262 32.243 32.500 0.007 0.000 0.715 248 K HN 0.475 nan 8.250 nan 0.000 0.439 249 T N -2.425 112.132 114.554 0.005 0.000 3.023 249 T HA 0.133 4.483 4.350 0.000 0.000 0.266 249 T C 0.798 175.498 174.700 0.000 0.000 1.093 249 T CA 0.410 62.515 62.100 0.009 0.000 1.129 249 T CB 0.263 69.141 68.868 0.016 0.000 0.899 249 T HN 0.273 nan 8.240 nan 0.000 0.491 250 G N 0.410 109.197 108.800 -0.022 0.000 3.400 250 G HA2 0.006 3.966 3.960 0.000 0.000 0.679 250 G HA3 0.006 3.966 3.960 0.000 0.000 0.679 250 G C 0.176 175.017 174.900 -0.098 0.000 1.239 250 G CA -0.391 44.679 45.100 -0.049 0.000 1.049 250 G HN 0.255 nan 8.290 nan 0.000 0.539 251 I N 1.948 122.404 120.570 -0.191 0.000 2.142 251 I HA -0.129 4.041 4.170 0.000 0.000 0.240 251 I C 2.577 178.652 176.117 -0.071 0.000 1.078 251 I CA 1.472 62.668 61.300 -0.173 0.000 1.343 251 I CB -0.351 37.496 38.000 -0.255 0.000 1.046 251 I HN 0.510 nan 8.210 nan 0.000 0.405 252 F N 1.432 121.305 119.950 -0.128 0.000 2.146 252 F HA -0.149 4.379 4.527 0.000 0.000 0.298 252 F C 2.722 178.410 175.800 -0.187 0.000 1.096 252 F CA 1.328 59.214 58.000 -0.190 0.000 1.275 252 F CB -1.204 37.598 39.000 -0.330 0.000 1.008 252 F HN 0.114 nan 8.300 nan 0.000 0.480 253 R N 0.127 120.615 120.500 -0.021 0.000 2.115 253 R HA 0.055 4.395 4.340 0.000 0.000 0.226 253 R C 2.414 178.691 176.300 -0.037 0.000 1.100 253 R CA 1.326 57.396 56.100 -0.049 0.000 0.980 253 R CB -1.489 28.778 30.300 -0.055 0.000 0.875 253 R HN 0.243 nan 8.270 nan 0.000 0.445 254 G N 1.922 110.709 108.800 -0.021 0.000 2.404 254 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 254 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 254 G C 1.520 176.418 174.900 -0.003 0.000 1.174 254 G CA 0.677 45.772 45.100 -0.008 0.000 0.780 254 G HN 0.169 nan 8.290 nan 0.000 0.537 255 L N -0.023 121.210 121.223 0.016 0.000 2.046 255 L HA -0.068 4.272 4.340 0.000 0.000 0.208 255 L C 2.968 179.825 176.870 -0.022 0.000 1.077 255 L CA 1.335 56.188 54.840 0.020 0.000 0.747 255 L CB -0.255 41.836 42.059 0.053 0.000 0.896 255 L HN 0.169 nan 8.230 nan 0.000 0.432 256 K N -0.824 119.549 120.400 -0.045 0.000 2.097 256 K HA -0.120 4.200 4.320 0.000 0.000 0.205 256 K C 2.065 178.593 176.600 -0.119 0.000 1.050 256 K CA 1.663 57.898 56.287 -0.086 0.000 0.938 256 K CB -0.200 32.240 32.500 -0.100 0.000 0.718 256 K HN 0.277 nan 8.250 nan 0.000 0.442 257 T N 0.875 115.341 114.554 -0.145 0.000 2.746 257 T HA -0.102 4.249 4.350 0.000 0.000 0.267 257 T C 1.965 176.467 174.700 -0.331 0.000 1.039 257 T CA 1.095 63.022 62.100 -0.288 0.000 1.142 257 T CB -0.126 68.607 68.868 -0.224 0.000 0.866 257 T HN -0.055 nan 8.240 nan 0.000 0.444 258 V N 1.450 121.305 119.914 -0.098 0.000 2.407 258 V HA -0.093 4.028 4.120 0.000 0.000 0.248 258 V C 2.428 178.511 176.094 -0.019 0.000 1.055 258 V CA 1.393 63.711 62.300 0.030 0.000 1.049 258 V CB -0.611 31.254 31.823 0.070 0.000 0.662 258 V HN 0.439 nan 8.190 nan 0.000 0.455 259 L N -0.658 120.516 121.223 -0.081 0.000 2.093 259 L HA -0.170 4.170 4.340 0.000 0.000 0.208 259 L C 2.585 179.373 176.870 -0.136 0.000 1.085 259 L CA 1.708 56.458 54.840 -0.149 0.000 0.755 259 L CB -0.816 41.154 42.059 -0.148 0.000 0.904 259 L HN 0.484 nan 8.230 nan 0.000 0.435 260 H N -0.495 118.436 119.070 -0.231 0.000 2.389 260 H HA -0.196 4.360 4.556 0.000 0.000 0.299 260 H C 1.834 177.103 175.328 -0.098 0.000 1.081 260 H CA 1.630 57.548 56.048 -0.216 0.000 1.345 260 H CB 0.188 29.761 29.762 -0.316 0.000 1.393 260 H HN 0.265 nan 8.280 nan 0.000 0.520 261 Y N 0.065 120.300 120.300 -0.108 0.000 2.583 261 Y HA 0.023 4.574 4.550 0.000 0.000 0.293 261 Y C 2.105 177.923 175.900 -0.137 0.000 1.157 261 Y CA 0.438 58.455 58.100 -0.137 0.000 1.315 261 Y CB -0.101 38.347 38.460 -0.020 0.000 1.021 261 Y HN 0.228 nan 8.280 nan 0.000 0.536 262 M N -0.963 118.623 119.600 -0.023 0.000 2.383 262 M HA 0.062 4.542 4.480 0.000 0.000 0.247 262 M C -0.069 176.146 176.300 -0.142 0.000 1.117 262 M CA 0.390 55.643 55.300 -0.079 0.000 0.995 262 M CB 0.393 32.897 32.600 -0.161 0.000 1.480 262 M HN 0.017 nan 8.290 nan 0.000 0.485 263 D N -0.598 119.706 120.400 -0.160 0.000 3.076 263 D HA -0.154 4.486 4.640 0.000 0.000 0.218 263 D C 0.859 177.072 176.300 -0.146 0.000 1.156 263 D CA 0.500 54.408 54.000 -0.153 0.000 0.921 263 D CB -1.009 39.735 40.800 -0.093 0.000 1.113 263 D HN 0.230 nan 8.370 nan 0.000 0.418 264 V N -0.043 119.745 119.914 -0.209 0.000 2.500 264 V HA 0.074 4.194 4.120 0.000 0.000 0.243 264 V C 1.455 177.480 176.094 -0.115 0.000 1.039 264 V CA 0.873 63.050 62.300 -0.205 0.000 1.053 264 V CB 0.382 31.964 31.823 -0.401 0.000 0.695 264 V HN 0.165 nan 8.190 nan 0.000 0.463 265 I N -0.062 120.452 120.570 -0.093 0.000 2.378 265 I HA 0.235 4.406 4.170 0.000 0.000 0.291 265 I C 1.180 177.357 176.117 0.099 0.000 0.992 265 I CA -0.078 61.206 61.300 -0.026 0.000 1.154 265 I CB 2.021 39.988 38.000 -0.055 0.000 1.315 265 I HN 0.022 nan 8.210 nan 0.000 0.448 266 S N 4.240 119.985 115.700 0.075 0.000 2.343 266 S HA -0.037 4.433 4.470 0.000 0.000 0.219 266 S C 0.592 175.267 174.600 0.123 0.000 1.033 266 S CA 0.904 59.181 58.200 0.130 0.000 1.014 266 S CB 0.063 63.295 63.200 0.053 0.000 0.915 266 S HN 0.464 nan 8.310 nan 0.000 0.435 267 V N 3.291 123.198 119.914 -0.012 0.000 2.483 267 V HA 0.322 4.442 4.120 0.000 0.000 0.297 267 V C -2.283 173.727 176.094 -0.140 0.000 1.027 267 V CA -1.602 60.620 62.300 -0.130 0.000 0.855 267 V CB 1.874 33.665 31.823 -0.053 0.000 0.995 267 V HN 0.178 nan 8.190 nan 0.000 0.424 268 P HA 0.216 nan 4.420 nan 0.000 0.236 268 P C -0.150 177.093 177.300 -0.095 0.000 1.709 268 P CA -0.057 62.940 63.100 -0.172 0.000 0.942 268 P CB 0.269 31.818 31.700 -0.250 0.000 1.615 269 L N 0.016 121.222 121.223 -0.028 0.000 2.350 269 L HA 0.271 4.611 4.340 0.000 0.000 0.275 269 L C 0.722 177.688 176.870 0.160 0.000 1.099 269 L CA -0.434 54.436 54.840 0.050 0.000 0.808 269 L CB 0.885 42.987 42.059 0.071 0.000 1.149 269 L HN 0.092 nan 8.230 nan 0.000 0.442 270 C N 2.093 121.477 119.300 0.140 0.000 2.349 270 C HA 0.499 4.960 4.460 0.000 0.000 0.361 270 C C 0.455 175.584 174.990 0.232 0.000 1.189 270 C CA -0.882 58.254 59.018 0.197 0.000 2.155 270 C CB 1.582 29.273 27.740 -0.081 0.000 2.336 270 C HN 0.722 nan 8.230 nan 0.000 0.540 271 R N 1.535 122.175 120.500 0.234 0.000 2.531 271 R HA 0.253 4.594 4.340 0.000 0.000 0.273 271 R C -0.202 176.218 176.300 0.201 0.000 1.070 271 R CA -0.524 55.600 56.100 0.041 0.000 1.112 271 R CB 0.489 30.641 30.300 -0.246 0.000 1.049 271 R HN 0.558 nan 8.270 nan 0.000 0.508 272 K N 2.765 123.208 120.400 0.071 0.000 2.414 272 K HA 0.024 4.345 4.320 0.000 0.000 0.272 272 K C -1.309 175.302 176.600 0.019 0.000 0.993 272 K CA -0.968 55.353 56.287 0.056 0.000 0.964 272 K CB 0.353 32.858 32.500 0.008 0.000 0.925 272 K HN 0.464 nan 8.250 nan 0.000 0.487 273 P HA -0.026 nan 4.420 nan 0.000 0.242 273 P C -0.135 177.142 177.300 -0.038 0.000 1.197 273 P CA 0.181 63.242 63.100 -0.065 0.000 0.765 273 P CB 0.141 31.773 31.700 -0.114 0.000 0.936 274 F N 1.418 121.394 119.950 0.043 0.000 2.572 274 F HA 0.329 4.857 4.527 0.000 0.000 0.370 274 F C 1.816 177.638 175.800 0.036 0.000 1.103 274 F CA 0.548 58.580 58.000 0.054 0.000 1.286 274 F CB 0.218 39.277 39.000 0.099 0.000 1.105 274 F HN -0.088 nan 8.300 nan 0.000 0.583 275 G N 3.138 112.083 108.800 0.241 0.000 2.531 275 G HA2 0.610 4.570 3.960 0.000 0.000 0.313 275 G HA3 0.610 4.570 3.960 0.000 0.000 0.313 275 G C -2.639 172.329 174.900 0.114 0.000 1.238 275 G CA -1.387 43.793 45.100 0.133 0.000 0.994 275 G HN 0.417 nan 8.290 nan 0.000 0.493 276 P HA 0.237 nan 4.420 nan 0.000 0.274 276 P C -0.161 177.161 177.300 0.037 0.000 1.256 276 P CA -0.340 62.785 63.100 0.042 0.000 0.795 276 P CB 1.046 32.762 31.700 0.027 0.000 1.038 277 V N 0.919 120.844 119.914 0.019 0.000 2.686 277 V HA -0.007 4.113 4.120 0.000 0.000 0.295 277 V C 0.863 176.975 176.094 0.029 0.000 1.055 277 V CA 0.069 62.381 62.300 0.021 0.000 1.050 277 V CB -0.038 31.792 31.823 0.011 0.000 0.984 277 V HN 0.612 nan 8.190 nan 0.000 0.482 278 D N 2.941 123.360 120.400 0.031 0.000 2.434 278 D HA 0.013 4.653 4.640 0.000 0.000 0.252 278 D C 1.256 177.578 176.300 0.037 0.000 1.185 278 D CA 0.259 54.277 54.000 0.031 0.000 0.886 278 D CB 0.695 41.512 40.800 0.028 0.000 1.148 278 D HN 0.659 nan 8.370 nan 0.000 0.483 279 E N 2.717 122.939 120.200 0.036 0.000 2.169 279 E HA -0.310 4.041 4.350 0.000 0.000 0.202 279 E C 1.385 178.011 176.600 0.043 0.000 1.016 279 E CA 1.277 57.702 56.400 0.042 0.000 0.817 279 E CB 0.022 29.742 29.700 0.034 0.000 0.736 279 E HN 0.573 nan 8.360 nan 0.000 0.462 280 K N -0.122 120.299 120.400 0.035 0.000 2.360 280 K HA -0.079 4.241 4.320 0.000 0.000 0.201 280 K C 1.850 178.472 176.600 0.037 0.000 1.046 280 K CA 0.903 57.209 56.287 0.031 0.000 0.945 280 K CB 0.037 32.552 32.500 0.024 0.000 0.750 280 K HN 0.229 nan 8.250 nan 0.000 0.464 281 C N 0.255 119.582 119.300 0.046 0.000 2.634 281 C HA 0.141 4.601 4.460 0.000 0.000 0.268 281 C C 2.047 177.084 174.990 0.080 0.000 1.322 281 C CA -0.350 58.700 59.018 0.053 0.000 1.737 281 C CB -0.470 27.299 27.740 0.049 0.000 1.976 281 C HN 0.332 nan 8.230 nan 0.000 0.547 282 L N 2.532 123.812 121.223 0.096 0.000 2.043 282 L HA -0.120 4.221 4.340 0.000 0.000 0.212 282 L C 0.264 177.202 176.870 0.113 0.000 1.075 282 L CA 2.248 57.181 54.840 0.155 0.000 0.752 282 L CB -2.337 39.819 42.059 0.162 0.000 0.891 282 L HN 0.238 nan 8.230 nan 0.000 0.432 283 P HA -0.195 nan 4.420 nan 0.000 0.215 283 P C 1.333 178.647 177.300 0.023 0.000 1.153 283 P CA 1.472 64.580 63.100 0.013 0.000 0.853 283 P CB 0.044 31.750 31.700 0.009 0.000 0.788 284 E N -0.228 119.998 120.200 0.042 0.000 2.106 284 E HA -0.091 4.259 4.350 0.000 0.000 0.192 284 E C 2.343 178.986 176.600 0.071 0.000 0.984 284 E CA 0.763 57.190 56.400 0.046 0.000 0.806 284 E CB -0.502 29.224 29.700 0.043 0.000 0.750 284 E HN 0.262 nan 8.360 nan 0.000 0.458 285 L N 0.935 122.226 121.223 0.113 0.000 2.056 285 L HA -0.147 4.193 4.340 0.000 0.000 0.207 285 L C 2.628 179.639 176.870 0.235 0.000 1.078 285 L CA 0.851 55.801 54.840 0.184 0.000 0.749 285 L CB -0.336 41.864 42.059 0.235 0.000 0.901 285 L HN 0.002 nan 8.230 nan 0.000 0.433 286 K N 0.570 121.046 120.400 0.127 0.000 2.057 286 K HA -0.160 4.160 4.320 0.000 0.000 0.207 286 K C 2.089 178.650 176.600 -0.065 0.000 1.049 286 K CA 1.679 57.849 56.287 -0.194 0.000 0.931 286 K CB -0.240 32.012 32.500 -0.415 0.000 0.714 286 K HN 0.276 nan 8.250 nan 0.000 0.440 287 A N 1.319 124.128 122.820 -0.017 0.000 1.877 287 A HA -0.173 4.148 4.320 0.000 0.000 0.216 287 A C 2.175 179.782 177.584 0.039 0.000 1.186 287 A CA 1.472 53.510 52.037 0.002 0.000 0.620 287 A CB -0.661 18.344 19.000 0.009 0.000 0.822 287 A HN 0.318 nan 8.150 nan 0.000 0.443 288 L N -0.015 121.248 121.223 0.066 0.000 2.012 288 L HA -0.122 4.218 4.340 0.000 0.000 0.210 288 L C 2.644 179.581 176.870 0.111 0.000 1.073 288 L CA 2.364 57.256 54.840 0.086 0.000 0.748 288 L CB -1.031 41.082 42.059 0.091 0.000 0.891 288 L HN 0.367 nan 8.230 nan 0.000 0.431 289 A N -0.750 122.150 122.820 0.133 0.000 1.873 289 A HA -0.339 3.981 4.320 0.000 0.000 0.218 289 A C 2.273 179.924 177.584 0.112 0.000 1.193 289 A CA 2.148 54.276 52.037 0.151 0.000 0.629 289 A CB -0.928 18.203 19.000 0.218 0.000 0.826 289 A HN 0.660 nan 8.150 nan 0.000 0.447 290 Q N -0.196 119.642 119.800 0.064 0.000 2.030 290 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 290 Q C 2.170 178.207 176.000 0.061 0.000 0.986 290 Q CA 2.780 58.606 55.803 0.039 0.000 0.843 290 Q CB -0.545 28.195 28.738 0.004 0.000 0.904 290 Q HN 0.685 nan 8.270 nan 0.000 0.420 291 Q N -0.135 119.707 119.800 0.070 0.000 2.135 291 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 291 Q C 1.897 177.977 176.000 0.133 0.000 0.981 291 Q CA 2.061 57.914 55.803 0.084 0.000 0.856 291 Q CB -0.424 28.360 28.738 0.077 0.000 0.902 291 Q HN 0.601 nan 8.270 nan 0.000 0.425 292 L N -0.679 120.657 121.223 0.187 0.000 2.072 292 L HA -0.066 4.274 4.340 0.000 0.000 0.205 292 L C 2.565 179.586 176.870 0.251 0.000 1.079 292 L CA 1.057 56.094 54.840 0.330 0.000 0.752 292 L CB -0.437 41.871 42.059 0.415 0.000 0.906 292 L HN 0.329 nan 8.230 nan 0.000 0.436 293 M N -0.202 119.498 119.600 0.167 0.000 2.149 293 M HA -0.188 4.292 4.480 0.000 0.000 0.261 293 M C 1.205 177.512 176.300 0.012 0.000 1.064 293 M CA 1.372 56.726 55.300 0.089 0.000 1.102 293 M CB -0.548 32.095 32.600 0.072 0.000 1.369 293 M HN 0.362 nan 8.290 nan 0.000 0.408 294 Q N 0.000 119.815 119.800 0.025 0.000 2.315 294 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 294 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 294 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 294 Q HN 0.000 nan 8.270 nan 0.000 0.481