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 3lcf_1_A 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 DLLIKTGIFR 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 0.000 175.551 175.510 0.068 0.000 1.280 4 N CA 0.000 53.076 53.050 0.043 0.000 0.885 4 N CB 0.000 38.509 38.487 0.036 0.000 1.341 5 L N 2.057 123.327 121.223 0.078 0.000 2.592 5 L HA 0.283 4.626 4.340 0.005 0.000 0.227 5 L C 0.908 177.879 176.870 0.168 0.000 1.127 5 L CA 0.056 54.983 54.840 0.146 0.000 0.884 5 L CB -0.001 42.163 42.059 0.175 0.000 1.065 5 L HN 0.208 nan 8.230 nan 0.000 0.457 6 R N 0.803 121.346 120.500 0.072 0.000 2.491 6 R HA 0.492 4.835 4.340 0.005 0.000 0.283 6 R C 0.341 176.726 176.300 0.142 0.000 1.072 6 R CA 0.491 56.620 56.100 0.048 0.000 1.048 6 R CB 0.631 30.932 30.300 0.001 0.000 0.983 6 R HN 0.176 nan 8.270 nan 0.000 0.450 7 G N 0.294 109.220 108.800 0.209 0.000 2.356 7 G HA2 0.091 4.054 3.960 0.005 0.000 0.288 7 G HA3 0.091 4.054 3.960 0.005 0.000 0.288 7 G C -1.740 173.332 174.900 0.287 0.000 1.302 7 G CA -0.979 44.250 45.100 0.215 0.000 0.887 7 G HN 0.366 nan 8.290 nan 0.000 0.521 8 V N 1.321 121.363 119.914 0.212 0.000 2.328 8 V HA 0.654 4.777 4.120 0.005 0.000 0.278 8 V C 0.263 176.470 176.094 0.189 0.000 1.021 8 V CA -0.001 62.417 62.300 0.197 0.000 0.838 8 V CB 0.788 32.627 31.823 0.027 0.000 0.999 8 V HN 0.607 nan 8.190 nan 0.000 0.447 9 M N 4.028 123.769 119.600 0.235 0.000 2.393 9 M HA 0.696 5.179 4.480 0.005 0.000 0.316 9 M C -0.033 176.315 176.300 0.080 0.000 1.087 9 M CA -0.487 54.888 55.300 0.125 0.000 0.937 9 M CB 2.246 34.846 32.600 -0.000 0.000 1.668 9 M HN 0.590 nan 8.290 nan 0.000 0.438 10 A N 2.168 125.040 122.820 0.087 0.000 2.401 10 A HA 0.721 5.044 4.320 0.005 0.000 0.259 10 A C 0.137 177.651 177.584 -0.116 0.000 1.103 10 A CA -0.556 51.455 52.037 -0.043 0.000 0.789 10 A CB 0.291 19.331 19.000 0.067 0.000 1.035 10 A HN 0.904 nan 8.150 nan 0.000 0.491 11 A N 2.714 125.395 122.820 -0.233 0.000 2.376 11 A HA 0.489 4.812 4.320 0.005 0.000 0.298 11 A C 0.011 177.535 177.584 -0.101 0.000 1.271 11 A CA -0.340 51.622 52.037 -0.124 0.000 0.926 11 A CB -0.400 18.482 19.000 -0.197 0.000 1.141 11 A HN 1.040 nan 8.150 nan 0.000 0.539 12 L N 3.256 124.442 121.223 -0.062 0.000 2.453 12 L HA 0.318 4.662 4.340 0.005 0.000 0.272 12 L C -0.050 176.726 176.870 -0.157 0.000 1.182 12 L CA 0.447 55.238 54.840 -0.082 0.000 0.858 12 L CB 0.357 42.384 42.059 -0.053 0.000 1.120 12 L HN 0.628 nan 8.230 nan 0.000 0.474 13 L N 3.495 124.617 121.223 -0.168 0.000 2.399 13 L HA 0.436 4.779 4.340 0.005 0.000 0.265 13 L C 0.242 176.947 176.870 -0.274 0.000 1.089 13 L CA -0.407 54.282 54.840 -0.252 0.000 0.802 13 L CB 1.152 43.087 42.059 -0.207 0.000 1.180 13 L HN 0.543 nan 8.230 nan 0.000 0.454 14 T N 2.193 116.512 114.554 -0.392 0.000 2.874 14 T HA 0.338 4.691 4.350 0.005 0.000 0.321 14 T C -2.485 171.700 174.700 -0.859 0.000 1.075 14 T CA -1.228 60.546 62.100 -0.544 0.000 0.966 14 T CB 1.142 69.673 68.868 -0.561 0.000 1.001 14 T HN 0.225 nan 8.240 nan 0.000 0.476 15 P HA 0.374 nan 4.420 nan 0.000 0.271 15 P C -0.867 176.102 177.300 -0.553 0.000 1.216 15 P CA -0.259 62.567 63.100 -0.457 0.000 0.771 15 P CB 0.386 31.951 31.700 -0.226 0.000 0.864 16 F N 0.880 120.806 119.950 -0.039 0.000 2.611 16 F HA 0.373 4.902 4.527 0.004 0.000 0.324 16 F C 0.781 176.563 175.800 -0.029 0.000 1.061 16 F CA -0.715 57.269 58.000 -0.027 0.000 0.954 16 F CB 0.814 39.803 39.000 -0.017 0.000 1.301 16 F HN 0.265 nan 8.300 nan 0.000 0.482 17 D N -0.589 119.930 120.400 0.198 0.000 2.511 17 D HA 0.151 4.794 4.640 0.005 0.000 0.276 17 D C 0.691 177.033 176.300 0.070 0.000 1.220 17 D CA -0.369 53.685 54.000 0.091 0.000 1.077 17 D CB 0.357 41.195 40.800 0.063 0.000 1.126 17 D HN 0.300 nan 8.370 nan 0.000 0.583 18 Q N -1.194 118.626 119.800 0.033 0.000 2.297 18 Q HA -0.131 4.212 4.340 0.005 0.000 0.208 18 Q C 1.002 177.010 176.000 0.012 0.000 0.981 18 Q CA 1.311 57.124 55.803 0.018 0.000 0.876 18 Q CB -0.154 28.589 28.738 0.009 0.000 0.921 18 Q HN 0.500 nan 8.270 nan 0.000 0.446 19 Q N -0.277 119.531 119.800 0.013 0.000 2.222 19 Q HA 0.111 4.454 4.340 0.005 0.000 0.206 19 Q C -0.169 175.813 176.000 -0.029 0.000 0.877 19 Q CA -0.014 55.787 55.803 -0.004 0.000 0.958 19 Q CB 0.557 29.295 28.738 -0.000 0.000 1.075 19 Q HN 0.215 nan 8.270 nan 0.000 0.483 20 Q N -2.420 117.361 119.800 -0.033 0.000 2.424 20 Q HA -0.232 4.111 4.340 0.005 0.000 0.234 20 Q C -0.334 175.553 176.000 -0.189 0.000 0.748 20 Q CA 0.690 56.399 55.803 -0.157 0.000 1.286 20 Q CB -1.875 26.731 28.738 -0.219 0.000 1.494 20 Q HN 0.434 nan 8.270 nan 0.000 0.683 21 A N 0.669 123.494 122.820 0.009 0.000 2.279 21 A HA 0.595 4.918 4.320 0.005 0.000 0.303 21 A C 0.076 177.830 177.584 0.283 0.000 1.108 21 A CA -0.481 51.605 52.037 0.082 0.000 0.830 21 A CB 0.573 19.604 19.000 0.052 0.000 1.106 21 A HN 0.265 nan 8.150 nan 0.000 0.493 22 L N 0.905 122.306 121.223 0.297 0.000 2.540 22 L HA 0.111 4.454 4.340 0.005 0.000 0.276 22 L C -0.091 176.845 176.870 0.110 0.000 1.212 22 L CA 0.520 55.508 54.840 0.247 0.000 0.893 22 L CB 0.167 42.305 42.059 0.131 0.000 1.138 22 L HN 0.641 nan 8.230 nan 0.000 0.491 23 D N 4.295 124.720 120.400 0.041 0.000 2.499 23 D HA 0.132 4.775 4.640 0.005 0.000 0.225 23 D C 0.807 177.090 176.300 -0.027 0.000 1.124 23 D CA -0.168 53.837 54.000 0.008 0.000 0.938 23 D CB 0.599 41.394 40.800 -0.008 0.000 1.014 23 D HN 0.629 nan 8.370 nan 0.000 0.517 24 K N 1.777 122.169 120.400 -0.013 0.000 2.044 24 K HA -0.182 4.141 4.320 0.005 0.000 0.210 24 K C 1.865 178.448 176.600 -0.028 0.000 1.049 24 K CA 1.508 57.780 56.287 -0.025 0.000 0.927 24 K CB -0.013 32.478 32.500 -0.016 0.000 0.713 24 K HN 0.402 nan 8.250 nan 0.000 0.443 25 A N 1.153 123.962 122.820 -0.019 0.000 1.908 25 A HA -0.169 4.154 4.320 0.005 0.000 0.218 25 A C 2.239 179.808 177.584 -0.025 0.000 1.181 25 A CA 1.964 53.991 52.037 -0.017 0.000 0.627 25 A CB -0.518 18.476 19.000 -0.010 0.000 0.818 25 A HN 0.196 nan 8.150 nan 0.000 0.445 26 S N -0.784 114.896 115.700 -0.034 0.000 2.406 26 S HA -0.065 4.408 4.470 0.005 0.000 0.228 26 S C 1.798 176.362 174.600 -0.060 0.000 1.020 26 S CA 1.118 59.289 58.200 -0.048 0.000 0.965 26 S CB -0.313 62.853 63.200 -0.056 0.000 0.798 26 S HN 0.495 nan 8.310 nan 0.000 0.488 27 L N 2.392 123.573 121.223 -0.069 0.000 2.017 27 L HA -0.019 4.324 4.340 0.005 0.000 0.208 27 L C 2.185 179.030 176.870 -0.042 0.000 1.073 27 L CA 1.734 56.529 54.840 -0.075 0.000 0.745 27 L CB -0.487 41.522 42.059 -0.084 0.000 0.894 27 L HN 0.109 nan 8.230 nan 0.000 0.432 28 R N -0.787 119.694 120.500 -0.032 0.000 2.081 28 R HA -0.133 4.210 4.340 0.005 0.000 0.235 28 R C 2.395 178.697 176.300 0.003 0.000 1.131 28 R CA 1.598 57.688 56.100 -0.017 0.000 0.960 28 R CB -0.440 29.850 30.300 -0.017 0.000 0.856 28 R HN 0.393 nan 8.270 nan 0.000 0.436 29 R N 0.423 120.923 120.500 -0.000 0.000 2.096 29 R HA -0.126 4.217 4.340 0.005 0.000 0.235 29 R C 2.282 178.616 176.300 0.057 0.000 1.127 29 R CA 1.058 57.169 56.100 0.019 0.000 0.968 29 R CB -0.378 29.914 30.300 -0.013 0.000 0.861 29 R HN 0.112 nan 8.270 nan 0.000 0.440 30 L N 0.601 121.841 121.223 0.029 0.000 2.093 30 L HA -0.110 4.233 4.340 0.005 0.000 0.208 30 L C 2.016 178.960 176.870 0.124 0.000 1.085 30 L CA 1.439 56.325 54.840 0.078 0.000 0.755 30 L CB -0.232 41.831 42.059 0.007 0.000 0.904 30 L HN -0.110 nan 8.230 nan 0.000 0.435 31 V N -0.502 119.448 119.914 0.060 0.000 2.261 31 V HA -0.276 3.847 4.120 0.005 0.000 0.246 31 V C 2.665 178.799 176.094 0.066 0.000 1.047 31 V CA 1.684 64.011 62.300 0.046 0.000 1.015 31 V CB -0.669 31.158 31.823 0.007 0.000 0.642 31 V HN 0.487 nan 8.190 nan 0.000 0.446 32 Q N -0.997 118.846 119.800 0.073 0.000 2.124 32 Q HA -0.192 4.152 4.340 0.005 0.000 0.202 32 Q C 2.071 178.143 176.000 0.122 0.000 0.977 32 Q CA 1.706 57.554 55.803 0.074 0.000 0.850 32 Q CB -0.665 28.113 28.738 0.066 0.000 0.901 32 Q HN 0.655 nan 8.270 nan 0.000 0.429 33 F N 2.309 122.268 119.950 0.015 0.000 2.095 33 F HA -0.192 4.338 4.527 0.005 0.000 0.298 33 F C 1.847 177.680 175.800 0.055 0.000 1.104 33 F CA 1.279 59.300 58.000 0.035 0.000 1.232 33 F CB -0.288 38.734 39.000 0.037 0.000 0.987 33 F HN 0.112 nan 8.300 nan 0.000 0.475 34 N N 0.721 119.454 118.700 0.055 0.000 2.120 34 N HA -0.175 4.568 4.740 0.005 0.000 0.188 34 N C 2.121 177.601 175.510 -0.050 0.000 1.024 34 N CA 1.882 54.916 53.050 -0.026 0.000 0.852 34 N CB -0.338 38.182 38.487 0.056 0.000 1.003 34 N HN 0.358 nan 8.380 nan 0.000 0.424 35 I N 1.593 122.152 120.570 -0.018 0.000 2.226 35 I HA -0.247 3.926 4.170 0.005 0.000 0.245 35 I C 2.350 178.441 176.117 -0.043 0.000 1.100 35 I CA 0.941 62.229 61.300 -0.020 0.000 1.374 35 I CB -0.189 37.807 38.000 -0.007 0.000 1.057 35 I HN 0.093 nan 8.210 nan 0.000 0.413 36 Q N 0.820 120.579 119.800 -0.068 0.000 2.124 36 Q HA -0.240 4.103 4.340 0.005 0.000 0.202 36 Q C 2.017 177.942 176.000 -0.126 0.000 0.977 36 Q CA 1.513 57.264 55.803 -0.087 0.000 0.850 36 Q CB -0.397 28.293 28.738 -0.080 0.000 0.901 36 Q HN 0.721 nan 8.270 nan 0.000 0.429 37 Q N -0.819 118.871 119.800 -0.183 0.000 2.415 37 Q HA 0.212 4.555 4.340 0.005 0.000 0.206 37 Q C 0.555 176.549 176.000 -0.010 0.000 0.946 37 Q CA 0.618 56.353 55.803 -0.113 0.000 0.951 37 Q CB 0.109 28.790 28.738 -0.095 0.000 1.026 37 Q HN 0.282 nan 8.270 nan 0.000 0.510 38 G N 1.309 110.095 108.800 -0.023 0.000 2.149 38 G HA2 -0.272 3.691 3.960 0.005 0.000 0.235 38 G HA3 -0.272 3.691 3.960 0.005 0.000 0.235 38 G C -0.144 174.770 174.900 0.023 0.000 1.018 38 G CA 0.035 45.138 45.100 0.006 0.000 0.728 38 G HN 0.434 nan 8.290 nan 0.000 0.508 39 I N 0.570 121.152 120.570 0.019 0.000 2.754 39 I HA 0.286 4.459 4.170 0.005 0.000 0.285 39 I C 1.247 177.389 176.117 0.041 0.000 1.166 39 I CA -0.269 61.053 61.300 0.036 0.000 1.417 39 I CB 0.672 38.699 38.000 0.045 0.000 1.382 39 I HN 0.136 nan 8.210 nan 0.000 0.588 40 D N 4.498 124.933 120.400 0.059 0.000 2.234 40 D HA 0.150 4.793 4.640 0.005 0.000 0.205 40 D C 0.586 176.922 176.300 0.060 0.000 0.962 40 D CA 1.119 55.157 54.000 0.064 0.000 0.855 40 D CB 0.213 41.068 40.800 0.092 0.000 0.951 40 D HN 0.685 nan 8.370 nan 0.000 0.500 41 G N -0.894 107.943 108.800 0.061 0.000 2.430 41 G HA2 0.497 4.460 3.960 0.005 0.000 0.300 41 G HA3 0.497 4.460 3.960 0.005 0.000 0.300 41 G C -1.983 172.946 174.900 0.048 0.000 1.330 41 G CA -0.816 44.313 45.100 0.048 0.000 0.813 41 G HN 0.030 nan 8.290 nan 0.000 0.487 42 L N -0.105 121.147 121.223 0.047 0.000 2.408 42 L HA 0.505 4.848 4.340 0.005 0.000 0.268 42 L C -1.482 175.448 176.870 0.100 0.000 0.986 42 L CA -0.952 53.922 54.840 0.056 0.000 0.820 42 L CB 2.659 44.742 42.059 0.039 0.000 1.303 42 L HN 0.628 nan 8.230 nan 0.000 0.411 43 Y N 3.132 123.385 120.300 -0.079 0.000 2.369 43 Y HA 0.570 5.124 4.550 0.007 0.000 0.337 43 Y C -0.693 175.170 175.900 -0.062 0.000 0.961 43 Y CA -0.600 57.440 58.100 -0.101 0.000 1.186 43 Y CB 1.156 39.475 38.460 -0.235 0.000 1.139 43 Y HN 0.218 nan 8.280 nan 0.000 0.494 44 V N 5.236 125.024 119.914 -0.210 0.000 2.483 44 V HA 0.608 4.731 4.120 0.005 0.000 0.295 44 V C 0.677 176.618 176.094 -0.255 0.000 1.035 44 V CA -0.184 62.025 62.300 -0.151 0.000 0.896 44 V CB 1.167 33.011 31.823 0.035 0.000 0.986 44 V HN 1.009 nan 8.190 nan 0.000 0.447 45 G N 3.065 111.757 108.800 -0.179 0.000 2.132 45 G HA2 -0.118 3.845 3.960 0.005 0.000 0.234 45 G HA3 -0.118 3.845 3.960 0.005 0.000 0.234 45 G C 0.436 175.282 174.900 -0.091 0.000 0.989 45 G CA 0.114 45.127 45.100 -0.145 0.000 0.676 45 G HN 1.319 nan 8.290 nan 0.000 0.522 46 G N -0.495 108.210 108.800 -0.159 0.000 2.574 46 G HA2 0.583 4.546 3.960 0.005 0.000 0.248 46 G HA3 0.583 4.546 3.960 0.005 0.000 0.248 46 G C 1.320 176.139 174.900 -0.135 0.000 1.422 46 G CA 0.971 45.960 45.100 -0.185 0.000 1.051 46 G HN 0.632 nan 8.290 nan 0.000 0.560 47 S N -0.544 115.190 115.700 0.056 0.000 2.365 47 S HA -0.171 4.302 4.470 0.005 0.000 0.225 47 S C 2.487 177.025 174.600 -0.104 0.000 1.039 47 S CA 2.083 60.388 58.200 0.175 0.000 1.033 47 S CB -0.615 62.785 63.200 0.333 0.000 0.887 47 S HN 0.598 nan 8.310 nan 0.000 0.447 48 T N 1.323 115.716 114.554 -0.267 0.000 2.881 48 T HA -0.036 4.317 4.350 0.005 0.000 0.270 48 T C 1.770 176.046 174.700 -0.707 0.000 1.068 48 T CA 1.233 62.857 62.100 -0.793 0.000 1.131 48 T CB -0.518 68.130 68.868 -0.366 0.000 0.871 48 T HN 0.566 nan 8.240 nan 0.000 0.479 49 G N 0.310 108.886 108.800 -0.373 0.000 3.026 49 G HA2 0.115 4.078 3.960 0.005 0.000 0.208 49 G HA3 0.115 4.078 3.960 0.005 0.000 0.208 49 G C 0.247 175.026 174.900 -0.201 0.000 1.169 49 G CA -0.127 44.803 45.100 -0.282 0.000 0.788 49 G HN 0.570 nan 8.290 nan 0.000 0.533 50 E N -1.573 118.507 120.200 -0.200 0.000 2.586 50 E HA -0.300 4.053 4.350 0.005 0.000 0.259 50 E C 1.735 178.371 176.600 0.060 0.000 1.107 50 E CA 0.071 56.505 56.400 0.056 0.000 0.754 50 E CB -1.314 28.518 29.700 0.221 0.000 1.335 50 E HN 0.517 nan 8.360 nan 0.000 0.411 51 A N -0.277 122.464 122.820 -0.132 0.000 1.978 51 A HA -0.136 4.188 4.320 0.005 0.000 0.220 51 A C 1.418 178.860 177.584 -0.237 0.000 1.170 51 A CA 1.365 53.255 52.037 -0.245 0.000 0.636 51 A CB -0.341 18.398 19.000 -0.435 0.000 0.810 51 A HN 0.310 nan 8.150 nan 0.000 0.448 52 F N -0.562 119.499 119.950 0.186 0.000 2.802 52 F HA 0.094 4.625 4.527 0.006 0.000 0.300 52 F C 1.463 177.351 175.800 0.147 0.000 1.168 52 F CA 0.706 58.821 58.000 0.192 0.000 1.433 52 F CB 0.050 39.179 39.000 0.215 0.000 1.115 52 F HN 0.146 nan 8.300 nan 0.000 0.582 53 V N -3.128 116.926 119.914 0.233 0.000 3.070 53 V HA 0.366 4.489 4.120 0.005 0.000 0.345 53 V C -0.073 176.077 176.094 0.094 0.000 1.403 53 V CA -0.305 62.091 62.300 0.159 0.000 1.155 53 V CB -0.667 31.258 31.823 0.169 0.000 1.140 53 V HN 0.113 nan 8.190 nan 0.000 0.505 54 Q N 1.111 120.967 119.800 0.093 0.000 2.413 54 Q HA 0.665 5.008 4.340 0.005 0.000 0.276 54 Q C -0.091 175.941 176.000 0.053 0.000 1.099 54 Q CA -0.334 55.508 55.803 0.065 0.000 0.814 54 Q CB 2.660 31.443 28.738 0.074 0.000 1.379 54 Q HN 0.625 nan 8.270 nan 0.000 0.436 55 S N 0.318 116.041 115.700 0.039 0.000 2.645 55 S HA 0.309 4.782 4.470 0.005 0.000 0.266 55 S C 1.142 175.757 174.600 0.025 0.000 1.258 55 S CA -0.640 57.579 58.200 0.032 0.000 0.990 55 S CB 0.444 63.658 63.200 0.023 0.000 0.967 55 S HN 0.670 nan 8.310 nan 0.000 0.556 56 L N 1.225 122.460 121.223 0.020 0.000 2.017 56 L HA -0.134 4.209 4.340 0.005 0.000 0.208 56 L C 3.107 179.985 176.870 0.012 0.000 1.073 56 L CA 1.715 56.560 54.840 0.009 0.000 0.745 56 L CB -1.078 40.983 42.059 0.002 0.000 0.894 56 L HN 0.972 nan 8.230 nan 0.000 0.432 57 S N -0.551 115.160 115.700 0.018 0.000 2.382 57 S HA -0.208 4.265 4.470 0.005 0.000 0.228 57 S C 1.697 176.314 174.600 0.029 0.000 1.027 57 S CA 1.224 59.440 58.200 0.026 0.000 0.991 57 S CB -0.401 62.813 63.200 0.023 0.000 0.823 57 S HN 0.483 nan 8.310 nan 0.000 0.469 58 E N 1.328 121.545 120.200 0.029 0.000 2.072 58 E HA -0.064 4.290 4.350 0.005 0.000 0.191 58 E C 2.496 179.114 176.600 0.029 0.000 0.985 58 E CA 0.925 57.348 56.400 0.039 0.000 0.801 58 E CB -0.153 29.581 29.700 0.057 0.000 0.750 58 E HN 0.542 nan 8.360 nan 0.000 0.452 59 R N 0.920 121.428 120.500 0.014 0.000 2.096 59 R HA -0.130 4.213 4.340 0.005 0.000 0.235 59 R C 2.199 178.497 176.300 -0.005 0.000 1.127 59 R CA 1.251 57.343 56.100 -0.013 0.000 0.968 59 R CB -0.123 30.154 30.300 -0.040 0.000 0.861 59 R HN 0.233 nan 8.270 nan 0.000 0.440 60 E N 0.539 120.756 120.200 0.029 0.000 2.072 60 E HA -0.248 4.106 4.350 0.005 0.000 0.191 60 E C 2.067 178.696 176.600 0.048 0.000 0.985 60 E CA 0.907 57.371 56.400 0.107 0.000 0.801 60 E CB -0.024 29.763 29.700 0.144 0.000 0.750 60 E HN 0.351 nan 8.360 nan 0.000 0.452 61 Q N 0.846 120.652 119.800 0.009 0.000 2.096 61 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 61 Q C 2.248 178.208 176.000 -0.066 0.000 0.982 61 Q CA 1.506 57.287 55.803 -0.037 0.000 0.850 61 Q CB 0.111 28.844 28.738 -0.008 0.000 0.901 61 Q HN 0.132 nan 8.270 nan 0.000 0.422 62 V N 1.049 120.941 119.914 -0.036 0.000 2.295 62 V HA -0.286 3.837 4.120 0.005 0.000 0.246 62 V C 2.377 178.459 176.094 -0.019 0.000 1.049 62 V CA 1.594 63.870 62.300 -0.039 0.000 1.024 62 V CB -0.559 31.239 31.823 -0.041 0.000 0.648 62 V HN 0.404 nan 8.190 nan 0.000 0.447 63 L N -0.110 121.112 121.223 -0.001 0.000 2.042 63 L HA -0.262 4.082 4.340 0.005 0.000 0.210 63 L C 2.607 179.527 176.870 0.083 0.000 1.076 63 L CA 2.271 57.182 54.840 0.118 0.000 0.749 63 L CB -0.617 41.471 42.059 0.048 0.000 0.893 63 L HN 0.456 nan 8.230 nan 0.000 0.432 64 E N 0.770 120.738 120.200 -0.387 0.000 2.051 64 E HA -0.229 4.125 4.350 0.005 0.000 0.192 64 E C 2.305 178.734 176.600 -0.285 0.000 0.991 64 E CA 1.266 57.230 56.400 -0.726 0.000 0.799 64 E CB -0.041 29.111 29.700 -0.914 0.000 0.748 64 E HN 0.440 nan 8.360 nan 0.000 0.449 65 I N 0.410 120.877 120.570 -0.172 0.000 2.226 65 I HA -0.256 3.917 4.170 0.005 0.000 0.245 65 I C 2.363 178.436 176.117 -0.074 0.000 1.100 65 I CA 0.709 61.947 61.300 -0.103 0.000 1.374 65 I CB -0.155 37.800 38.000 -0.075 0.000 1.057 65 I HN 0.090 nan 8.210 nan 0.000 0.413 66 V N 1.092 120.984 119.914 -0.037 0.000 2.332 66 V HA -0.315 3.808 4.120 0.005 0.000 0.248 66 V C 2.721 178.749 176.094 -0.110 0.000 1.055 66 V CA 2.035 64.316 62.300 -0.032 0.000 1.038 66 V CB -1.052 30.803 31.823 0.053 0.000 0.651 66 V HN 0.505 nan 8.190 nan 0.000 0.450 67 A N -0.204 122.531 122.820 -0.142 0.000 1.902 67 A HA -0.249 4.074 4.320 0.005 0.000 0.217 67 A C 2.157 179.655 177.584 -0.144 0.000 1.181 67 A CA 1.892 53.782 52.037 -0.245 0.000 0.623 67 A CB -0.484 18.418 19.000 -0.164 0.000 0.818 67 A HN 0.646 nan 8.150 nan 0.000 0.443 68 E N -0.375 119.761 120.200 -0.106 0.000 2.110 68 E HA -0.184 4.169 4.350 0.005 0.000 0.193 68 E C 1.855 178.415 176.600 -0.066 0.000 0.988 68 E CA 1.189 57.543 56.400 -0.076 0.000 0.804 68 E CB -0.113 29.545 29.700 -0.071 0.000 0.745 68 E HN 0.560 nan 8.360 nan 0.000 0.458 69 E N -0.185 119.973 120.200 -0.069 0.000 2.158 69 E HA -0.026 4.327 4.350 0.005 0.000 0.191 69 E C 1.435 178.001 176.600 -0.057 0.000 0.982 69 E CA 0.945 57.314 56.400 -0.053 0.000 0.823 69 E CB 0.317 29.992 29.700 -0.041 0.000 0.766 69 E HN 0.230 nan 8.360 nan 0.000 0.468 70 A N 0.502 123.270 122.820 -0.087 0.000 2.498 70 A HA 0.101 4.424 4.320 0.005 0.000 0.238 70 A C 0.938 178.455 177.584 -0.113 0.000 1.225 70 A CA -0.346 51.638 52.037 -0.088 0.000 0.978 70 A CB 0.213 19.163 19.000 -0.083 0.000 1.142 70 A HN -0.026 nan 8.150 nan 0.000 0.552 71 K N 0.477 120.789 120.400 -0.146 0.000 2.511 71 K HA 0.254 4.578 4.320 0.005 0.000 0.280 71 K C 1.269 177.817 176.600 -0.085 0.000 1.008 71 K CA 1.242 57.441 56.287 -0.148 0.000 1.050 71 K CB -0.115 32.301 32.500 -0.140 0.000 0.889 71 K HN 0.885 nan 8.250 nan 0.000 0.484 72 G N 3.646 112.403 108.800 -0.072 0.000 2.253 72 G HA2 -0.322 3.642 3.960 0.005 0.000 0.251 72 G HA3 -0.322 3.642 3.960 0.005 0.000 0.251 72 G C 0.784 175.665 174.900 -0.033 0.000 0.998 72 G CA 0.645 45.720 45.100 -0.042 0.000 0.621 72 G HN 0.699 nan 8.290 nan 0.000 0.524 73 K N -0.111 120.266 120.400 -0.039 0.000 2.168 73 K HA 0.460 4.783 4.320 0.005 0.000 0.201 73 K C 1.350 177.938 176.600 -0.020 0.000 1.049 73 K CA 1.273 57.544 56.287 -0.027 0.000 0.974 73 K CB 0.330 32.813 32.500 -0.029 0.000 0.792 73 K HN 0.738 nan 8.250 nan 0.000 0.463 74 I N -2.133 118.421 120.570 -0.028 0.000 3.174 74 I HA 0.420 4.593 4.170 0.005 0.000 0.313 74 I C -1.124 174.981 176.117 -0.020 0.000 1.155 74 I CA -1.489 59.804 61.300 -0.013 0.000 0.977 74 I CB 1.619 39.616 38.000 -0.006 0.000 1.248 74 I HN -0.334 nan 8.210 nan 0.000 0.453 75 K N 2.824 123.229 120.400 0.008 0.000 2.326 75 K HA 0.529 4.852 4.320 0.005 0.000 0.275 75 K C -0.899 175.705 176.600 0.005 0.000 1.018 75 K CA -0.116 56.183 56.287 0.018 0.000 0.962 75 K CB 0.881 33.419 32.500 0.064 0.000 0.953 75 K HN 0.552 nan 8.250 nan 0.000 0.475 76 L N 4.361 125.579 121.223 -0.007 0.000 2.376 76 L HA 0.503 4.847 4.340 0.005 0.000 0.275 76 L C -0.245 176.772 176.870 0.246 0.000 0.987 76 L CA -0.596 54.246 54.840 0.003 0.000 0.828 76 L CB 1.248 43.059 42.059 -0.414 0.000 1.249 76 L HN 0.394 nan 8.230 nan 0.000 0.409 77 I N 2.772 123.508 120.570 0.277 0.000 2.406 77 I HA 0.535 4.708 4.170 0.005 0.000 0.290 77 I C 0.138 176.286 176.117 0.051 0.000 0.999 77 I CA -0.506 60.921 61.300 0.210 0.000 1.124 77 I CB 2.096 40.198 38.000 0.170 0.000 1.289 77 I HN 0.623 nan 8.210 nan 0.000 0.441 78 A N 5.795 128.538 122.820 -0.127 0.000 2.249 78 A HA 0.288 4.611 4.320 0.005 0.000 0.314 78 A C -0.419 176.922 177.584 -0.405 0.000 1.290 78 A CA -0.406 51.332 52.037 -0.498 0.000 0.893 78 A CB 0.088 18.501 19.000 -0.979 0.000 1.165 78 A HN 0.800 nan 8.150 nan 0.000 0.530 79 H N 3.778 122.518 119.070 -0.549 0.000 2.864 79 H HA 0.279 4.839 4.556 0.006 0.000 0.281 79 H C 0.430 175.625 175.328 -0.222 0.000 1.093 79 H CA 0.554 56.370 56.048 -0.386 0.000 1.453 79 H CB 1.241 30.733 29.762 -0.450 0.000 1.462 79 H HN 0.537 nan 8.280 nan 0.000 0.480 80 V N 2.658 122.207 119.914 -0.609 0.000 3.483 80 V HA 0.384 4.507 4.120 0.005 0.000 0.301 80 V C 1.111 176.959 176.094 -0.410 0.000 1.389 80 V CA 0.071 62.116 62.300 -0.425 0.000 1.101 80 V CB -0.095 31.555 31.823 -0.287 0.000 0.971 80 V HN 0.681 nan 8.190 nan 0.000 0.434 81 G N -0.110 108.244 108.800 -0.743 0.000 2.340 81 G HA2 0.401 4.364 3.960 0.005 0.000 0.245 81 G HA3 0.401 4.364 3.960 0.005 0.000 0.245 81 G C -0.328 174.710 174.900 0.230 0.000 1.294 81 G CA 0.452 45.464 45.100 -0.147 0.000 0.896 81 G HN 0.548 nan 8.290 nan 0.000 0.522 82 C N 0.910 120.348 119.300 0.229 0.000 3.285 82 C HA 0.364 4.827 4.460 0.005 0.000 0.320 82 C C 1.672 176.697 174.990 0.058 0.000 1.411 82 C CA -0.540 58.620 59.018 0.237 0.000 1.429 82 C CB 1.482 29.293 27.740 0.119 0.000 1.812 82 C HN 0.545 nan 8.230 nan 0.000 0.454 83 V N 1.170 121.003 119.914 -0.135 0.000 2.358 83 V HA -0.076 4.048 4.120 0.005 0.000 0.246 83 V C 1.362 177.382 176.094 -0.123 0.000 1.047 83 V CA 2.009 64.145 62.300 -0.274 0.000 1.035 83 V CB -0.349 31.297 31.823 -0.295 0.000 0.658 83 V HN 0.884 nan 8.190 nan 0.000 0.452 84 S N -0.305 115.381 115.700 -0.024 0.000 2.549 84 S HA 0.035 4.508 4.470 0.005 0.000 0.279 84 S C 1.336 175.970 174.600 0.057 0.000 1.321 84 S CA 0.187 58.387 58.200 0.000 0.000 1.054 84 S CB 1.295 64.498 63.200 0.005 0.000 0.899 84 S HN 0.474 nan 8.310 nan 0.000 0.497 85 T N 5.211 119.791 114.554 0.043 0.000 2.770 85 T HA -0.024 4.329 4.350 0.005 0.000 0.263 85 T C 2.176 176.818 174.700 -0.098 0.000 1.039 85 T CA 1.373 63.460 62.100 -0.021 0.000 1.142 85 T CB -0.665 68.179 68.868 -0.040 0.000 0.868 85 T HN 0.804 nan 8.240 nan 0.000 0.435 86 A N 1.848 124.629 122.820 -0.066 0.000 1.908 86 A HA -0.189 4.134 4.320 0.005 0.000 0.218 86 A C 2.210 179.755 177.584 -0.064 0.000 1.181 86 A CA 1.764 53.761 52.037 -0.066 0.000 0.627 86 A CB -0.595 18.377 19.000 -0.048 0.000 0.818 86 A HN 0.586 nan 8.150 nan 0.000 0.445 87 E N -0.180 119.994 120.200 -0.044 0.000 2.077 87 E HA -0.118 4.235 4.350 0.005 0.000 0.193 87 E C 2.324 178.887 176.600 -0.063 0.000 0.989 87 E CA 1.296 57.674 56.400 -0.037 0.000 0.800 87 E CB -0.201 29.495 29.700 -0.007 0.000 0.746 87 E HN 0.590 nan 8.360 nan 0.000 0.452 88 S N 1.154 116.808 115.700 -0.077 0.000 2.368 88 S HA -0.205 4.268 4.470 0.005 0.000 0.225 88 S C 1.961 176.465 174.600 -0.161 0.000 1.030 88 S CA 1.092 59.214 58.200 -0.130 0.000 0.999 88 S CB -0.182 62.906 63.200 -0.186 0.000 0.844 88 S HN 0.270 nan 8.310 nan 0.000 0.459 89 Q N 0.724 120.431 119.800 -0.156 0.000 2.084 89 Q HA -0.175 4.169 4.340 0.005 0.000 0.202 89 Q C 2.432 178.359 176.000 -0.122 0.000 0.978 89 Q CA 1.255 56.972 55.803 -0.143 0.000 0.844 89 Q CB -0.193 28.469 28.738 -0.127 0.000 0.898 89 Q HN 0.595 nan 8.270 nan 0.000 0.426 90 Q N 0.681 120.419 119.800 -0.104 0.000 2.050 90 Q HA -0.183 4.160 4.340 0.005 0.000 0.202 90 Q C 2.048 177.977 176.000 -0.118 0.000 0.980 90 Q CA 1.118 56.864 55.803 -0.095 0.000 0.840 90 Q CB -0.029 28.667 28.738 -0.069 0.000 0.898 90 Q HN 0.399 nan 8.270 nan 0.000 0.424 91 L N 0.053 121.202 121.223 -0.123 0.000 2.093 91 L HA -0.141 4.202 4.340 0.005 0.000 0.208 91 L C 2.572 179.325 176.870 -0.194 0.000 1.085 91 L CA 0.849 55.599 54.840 -0.150 0.000 0.755 91 L CB -0.602 41.365 42.059 -0.153 0.000 0.904 91 L HN 0.293 nan 8.230 nan 0.000 0.435 92 A N 0.198 122.911 122.820 -0.179 0.000 1.902 92 A HA -0.156 4.167 4.320 0.005 0.000 0.217 92 A C 2.545 180.029 177.584 -0.168 0.000 1.181 92 A CA 1.688 53.621 52.037 -0.173 0.000 0.623 92 A CB -0.639 18.274 19.000 -0.145 0.000 0.818 92 A HN 0.388 nan 8.150 nan 0.000 0.443 93 A N -0.659 122.065 122.820 -0.159 0.000 1.933 93 A HA -0.054 4.269 4.320 0.005 0.000 0.218 93 A C 2.428 179.870 177.584 -0.238 0.000 1.175 93 A CA 2.037 53.979 52.037 -0.158 0.000 0.628 93 A CB -0.769 18.152 19.000 -0.130 0.000 0.814 93 A HN 0.444 nan 8.150 nan 0.000 0.444 94 S N -0.207 115.310 115.700 -0.304 0.000 2.383 94 S HA 0.014 4.487 4.470 0.005 0.000 0.227 94 S C 2.301 176.464 174.600 -0.729 0.000 1.026 94 S CA 1.020 58.873 58.200 -0.579 0.000 0.981 94 S CB -0.413 62.528 63.200 -0.432 0.000 0.818 94 S HN 0.788 nan 8.310 nan 0.000 0.472 95 A N 1.840 124.429 122.820 -0.385 0.000 1.940 95 A HA -0.169 4.154 4.320 0.005 0.000 0.219 95 A C 1.991 179.554 177.584 -0.035 0.000 1.176 95 A CA 2.082 53.970 52.037 -0.250 0.000 0.631 95 A CB -0.522 18.269 19.000 -0.349 0.000 0.814 95 A HN 0.396 nan 8.150 nan 0.000 0.446 96 K N 0.156 120.493 120.400 -0.106 0.000 2.026 96 K HA -0.081 4.242 4.320 0.005 0.000 0.208 96 K C 2.102 178.675 176.600 -0.045 0.000 1.048 96 K CA 1.664 57.927 56.287 -0.039 0.000 0.929 96 K CB -0.342 32.119 32.500 -0.065 0.000 0.713 96 K HN 0.446 nan 8.250 nan 0.000 0.439 97 R N -0.848 119.549 120.500 -0.171 0.000 2.096 97 R HA -0.132 4.212 4.340 0.005 0.000 0.235 97 R C 1.938 178.245 176.300 0.012 0.000 1.127 97 R CA 1.612 57.623 56.100 -0.148 0.000 0.968 97 R CB -0.435 29.693 30.300 -0.286 0.000 0.861 97 R HN 0.301 nan 8.270 nan 0.000 0.440 98 Y N -0.458 119.912 120.300 0.117 0.000 2.583 98 Y HA 0.151 4.701 4.550 -0.001 0.000 0.293 98 Y C 1.628 177.597 175.900 0.115 0.000 1.157 98 Y CA 0.490 58.680 58.100 0.151 0.000 1.315 98 Y CB -0.301 38.328 38.460 0.282 0.000 1.021 98 Y HN 0.318 nan 8.280 nan 0.000 0.536 99 G N -0.983 107.961 108.800 0.241 0.000 2.140 99 G HA2 -0.266 3.697 3.960 0.005 0.000 0.211 99 G HA3 -0.266 3.697 3.960 0.005 0.000 0.211 99 G C -0.089 174.854 174.900 0.073 0.000 1.013 99 G CA -0.556 44.613 45.100 0.115 0.000 0.705 99 G HN 0.137 nan 8.290 nan 0.000 0.508 100 F N 0.760 120.738 119.950 0.046 0.000 2.490 100 F HA 0.326 4.854 4.527 0.002 0.000 0.336 100 F C 1.645 177.458 175.800 0.021 0.000 1.178 100 F CA 0.261 58.279 58.000 0.031 0.000 1.301 100 F CB 0.577 39.590 39.000 0.021 0.000 1.175 100 F HN 0.035 nan 8.300 nan 0.000 0.593 101 D N 0.715 121.215 120.400 0.166 0.000 2.333 101 D HA 0.248 4.891 4.640 0.005 0.000 0.208 101 D C 0.275 176.654 176.300 0.132 0.000 0.984 101 D CA 0.762 54.830 54.000 0.113 0.000 0.873 101 D CB 0.402 41.249 40.800 0.079 0.000 0.935 101 D HN 0.410 nan 8.370 nan 0.000 0.521 102 A N 0.040 122.965 122.820 0.175 0.000 2.566 102 A HA 0.521 4.844 4.320 0.005 0.000 0.290 102 A C -1.062 176.580 177.584 0.098 0.000 1.071 102 A CA -0.670 51.444 52.037 0.130 0.000 0.658 102 A CB 1.098 20.182 19.000 0.140 0.000 1.285 102 A HN -0.035 nan 8.150 nan 0.000 0.427 103 V N -1.957 117.989 119.914 0.053 0.000 3.113 103 V HA 1.012 5.135 4.120 0.005 0.000 0.316 103 V C -0.107 176.017 176.094 0.050 0.000 1.125 103 V CA -0.189 62.101 62.300 -0.017 0.000 1.026 103 V CB 1.518 33.306 31.823 -0.058 0.000 1.080 103 V HN 1.861 nan 8.190 nan 0.000 0.444 104 S N 0.303 116.017 115.700 0.023 0.000 2.550 104 S HA 0.904 5.377 4.470 0.005 0.000 0.270 104 S C -0.951 173.749 174.600 0.166 0.000 1.145 104 S CA 0.081 58.399 58.200 0.197 0.000 0.852 104 S CB 1.700 65.106 63.200 0.342 0.000 1.119 104 S HN 2.328 nan 8.310 nan 0.000 0.465 105 A N 2.240 125.309 122.820 0.415 0.000 2.437 105 A HA 0.686 5.009 4.320 0.005 0.000 0.293 105 A C -0.594 177.419 177.584 0.715 0.000 1.038 105 A CA -0.516 51.746 52.037 0.374 0.000 0.708 105 A CB 1.305 20.376 19.000 0.119 0.000 1.251 105 A HN 1.225 nan 8.150 nan 0.000 0.409 106 V N 2.741 123.187 119.914 0.887 0.000 2.881 106 V HA 0.514 4.637 4.120 0.005 0.000 0.303 106 V C 0.966 177.335 176.094 0.458 0.000 1.070 106 V CA 0.621 63.277 62.300 0.592 0.000 1.074 106 V CB 1.324 33.412 31.823 0.443 0.000 1.012 106 V HN 1.365 nan 8.190 nan 0.000 0.482 107 T N 6.303 121.084 114.554 0.378 0.000 2.871 107 T HA 0.203 4.556 4.350 0.005 0.000 0.296 107 T C -2.311 172.597 174.700 0.347 0.000 0.998 107 T CA -0.919 61.395 62.100 0.357 0.000 1.162 107 T CB 0.468 69.470 68.868 0.223 0.000 0.947 107 T HN 0.758 nan 8.240 nan 0.000 0.536 108 P HA 0.105 nan 4.420 nan 0.000 0.264 108 P C -0.442 177.046 177.300 0.314 0.000 1.183 108 P CA -0.113 62.977 63.100 -0.016 0.000 0.763 108 P CB 0.159 31.518 31.700 -0.567 0.000 0.807 109 F N 1.278 121.355 119.950 0.211 0.000 2.697 109 F HA 0.541 5.071 4.527 0.005 0.000 0.386 109 F C 1.550 177.446 175.800 0.160 0.000 1.154 109 F CA -1.285 56.808 58.000 0.156 0.000 1.108 109 F CB -0.261 38.745 39.000 0.010 0.000 1.429 109 F HN 0.424 nan 8.300 nan 0.000 0.509 110 Y N -1.091 119.307 120.300 0.164 0.000 2.739 110 Y HA -0.377 4.177 4.550 0.006 0.000 0.479 110 Y C -0.478 175.273 175.900 -0.248 0.000 1.139 110 Y CA 1.441 59.477 58.100 -0.108 0.000 2.846 110 Y CB -1.770 36.499 38.460 -0.318 0.000 1.043 110 Y HN 0.537 nan 8.280 nan 0.000 0.581 111 Y N 3.924 124.157 120.300 -0.112 0.000 2.346 111 Y HA 0.400 4.953 4.550 0.005 0.000 0.330 111 Y C -1.964 173.473 175.900 -0.772 0.000 1.178 111 Y CA -2.234 55.570 58.100 -0.494 0.000 1.331 111 Y CB -0.080 37.975 38.460 -0.676 0.000 1.253 111 Y HN -0.015 nan 8.280 nan 0.000 0.529 112 P HA 0.176 nan 4.420 nan 0.000 0.282 112 P C -1.194 175.837 177.300 -0.449 0.000 1.262 112 P CA 0.033 62.957 63.100 -0.293 0.000 0.773 112 P CB 0.322 31.936 31.700 -0.144 0.000 0.879 113 F N 0.386 120.357 119.950 0.035 0.000 2.538 113 F HA 0.432 4.962 4.527 0.006 0.000 0.325 113 F C 1.116 176.928 175.800 0.019 0.000 1.066 113 F CA -0.657 57.284 58.000 -0.098 0.000 0.946 113 F CB 1.258 39.998 39.000 -0.433 0.000 1.199 113 F HN 0.182 nan 8.300 nan 0.000 0.473 114 S N 1.371 117.202 115.700 0.219 0.000 2.614 114 S HA 0.154 4.627 4.470 0.005 0.000 0.265 114 S C 0.793 175.604 174.600 0.353 0.000 1.303 114 S CA -0.415 57.929 58.200 0.240 0.000 1.000 114 S CB 0.395 63.689 63.200 0.158 0.000 0.935 114 S HN 0.594 nan 8.310 nan 0.000 0.551 115 F N 1.032 121.127 119.950 0.242 0.000 2.216 115 F HA -0.015 4.516 4.527 0.006 0.000 0.300 115 F C 2.375 178.302 175.800 0.211 0.000 1.085 115 F CA 1.892 60.054 58.000 0.270 0.000 1.326 115 F CB -0.507 38.589 39.000 0.160 0.000 1.027 115 F HN 0.939 nan 8.300 nan 0.000 0.497 116 E N 0.105 120.335 120.200 0.051 0.000 2.110 116 E HA -0.232 4.121 4.350 0.005 0.000 0.193 116 E C 1.992 178.538 176.600 -0.091 0.000 0.988 116 E CA 1.544 57.903 56.400 -0.068 0.000 0.804 116 E CB -0.147 29.568 29.700 0.024 0.000 0.745 116 E HN 0.596 nan 8.360 nan 0.000 0.458 117 E N -0.538 119.632 120.200 -0.050 0.000 2.106 117 E HA -0.175 4.179 4.350 0.005 0.000 0.192 117 E C 2.169 178.651 176.600 -0.196 0.000 0.984 117 E CA 0.747 57.070 56.400 -0.128 0.000 0.806 117 E CB -0.097 29.529 29.700 -0.123 0.000 0.750 117 E HN 0.413 nan 8.360 nan 0.000 0.458 118 H N -0.018 118.998 119.070 -0.089 0.000 2.321 118 H HA -0.092 4.467 4.556 0.005 0.000 0.300 118 H C 2.386 177.728 175.328 0.025 0.000 1.087 118 H CA 1.151 57.176 56.048 -0.038 0.000 1.319 118 H CB -0.364 29.453 29.762 0.092 0.000 1.379 118 H HN 0.271 nan 8.280 nan 0.000 0.501 119 C N 0.950 120.203 119.300 -0.078 0.000 2.413 119 C HA -0.125 4.338 4.460 0.005 0.000 0.276 119 C C 2.460 177.465 174.990 0.026 0.000 1.236 119 C CA 0.914 59.882 59.018 -0.082 0.000 1.735 119 C CB -0.560 26.992 27.740 -0.313 0.000 2.031 119 C HN 0.560 nan 8.230 nan 0.000 0.474 120 D N -0.880 119.504 120.400 -0.027 0.000 2.178 120 D HA -0.121 4.522 4.640 0.005 0.000 0.201 120 D C 1.738 178.025 176.300 -0.020 0.000 0.980 120 D CA 1.354 55.339 54.000 -0.026 0.000 0.842 120 D CB -0.613 40.157 40.800 -0.050 0.000 0.948 120 D HN 0.656 nan 8.370 nan 0.000 0.472 121 H N -0.389 118.590 119.070 -0.152 0.000 2.290 121 H HA -0.177 4.382 4.556 0.006 0.000 0.298 121 H C 1.721 176.920 175.328 -0.215 0.000 1.087 121 H CA 1.761 57.663 56.048 -0.243 0.000 1.291 121 H CB -0.317 29.221 29.762 -0.374 0.000 1.369 121 H HN 0.124 nan 8.280 nan 0.000 0.492 122 Y N 0.489 120.787 120.300 -0.004 0.000 2.181 122 Y HA -0.135 4.418 4.550 0.005 0.000 0.288 122 Y C 2.810 178.663 175.900 -0.078 0.000 1.146 122 Y CA 1.610 59.684 58.100 -0.043 0.000 1.164 122 Y CB -0.236 38.243 38.460 0.032 0.000 0.982 122 Y HN 0.143 nan 8.280 nan 0.000 0.515 123 R N -0.338 120.212 120.500 0.083 0.000 2.091 123 R HA -0.193 4.150 4.340 0.005 0.000 0.238 123 R C 2.506 178.786 176.300 -0.034 0.000 1.136 123 R CA 1.289 57.402 56.100 0.022 0.000 0.959 123 R CB -0.687 29.617 30.300 0.007 0.000 0.856 123 R HN 0.336 nan 8.270 nan 0.000 0.437 124 A N 1.169 123.938 122.820 -0.084 0.000 1.902 124 A HA -0.135 4.188 4.320 0.005 0.000 0.217 124 A C 2.166 179.665 177.584 -0.140 0.000 1.181 124 A CA 1.249 53.217 52.037 -0.116 0.000 0.623 124 A CB -0.471 18.439 19.000 -0.150 0.000 0.818 124 A HN 0.189 nan 8.150 nan 0.000 0.443 125 I N -0.386 120.064 120.570 -0.200 0.000 2.252 125 I HA -0.242 3.932 4.170 0.005 0.000 0.245 125 I C 2.260 178.321 176.117 -0.093 0.000 1.102 125 I CA 1.221 62.408 61.300 -0.189 0.000 1.385 125 I CB -0.357 37.487 38.000 -0.260 0.000 1.064 125 I HN 0.284 nan 8.210 nan 0.000 0.414 126 I N 0.860 121.405 120.570 -0.042 0.000 2.264 126 I HA -0.329 3.844 4.170 0.005 0.000 0.248 126 I C 2.227 178.328 176.117 -0.026 0.000 1.111 126 I CA 1.666 62.960 61.300 -0.009 0.000 1.382 126 I CB -0.413 37.600 38.000 0.022 0.000 1.060 126 I HN 0.299 nan 8.210 nan 0.000 0.418 127 D N 0.466 120.842 120.400 -0.039 0.000 2.097 127 D HA -0.161 4.482 4.640 0.005 0.000 0.195 127 D C 2.198 178.469 176.300 -0.048 0.000 0.989 127 D CA 1.511 55.488 54.000 -0.039 0.000 0.827 127 D CB 0.105 40.879 40.800 -0.043 0.000 0.966 127 D HN 0.088 nan 8.370 nan 0.000 0.456 128 S N -0.535 115.124 115.700 -0.067 0.000 2.447 128 S HA -0.011 4.462 4.470 0.005 0.000 0.233 128 S C 1.934 176.491 174.600 -0.073 0.000 1.006 128 S CA 0.728 58.883 58.200 -0.075 0.000 0.957 128 S CB -0.196 62.946 63.200 -0.097 0.000 0.773 128 S HN 0.454 nan 8.310 nan 0.000 0.507 129 A N 1.195 123.977 122.820 -0.063 0.000 2.172 129 A HA 0.030 4.353 4.320 0.005 0.000 0.216 129 A C 0.871 178.434 177.584 -0.035 0.000 1.154 129 A CA 0.841 52.846 52.037 -0.052 0.000 0.701 129 A CB -0.573 18.407 19.000 -0.034 0.000 0.789 129 A HN 0.424 nan 8.150 nan 0.000 0.465 130 D N -2.559 117.821 120.400 -0.033 0.000 2.755 130 D HA -0.086 4.557 4.640 0.005 0.000 0.227 130 D C 0.971 177.265 176.300 -0.011 0.000 1.211 130 D CA 1.906 55.892 54.000 -0.023 0.000 0.663 130 D CB -1.337 39.445 40.800 -0.030 0.000 0.983 130 D HN 1.200 nan 8.370 nan 0.000 0.407 131 G N -0.817 107.981 108.800 -0.003 0.000 2.278 131 G HA2 -0.235 3.728 3.960 0.005 0.000 0.210 131 G HA3 -0.235 3.728 3.960 0.005 0.000 0.210 131 G C 0.397 175.307 174.900 0.017 0.000 1.000 131 G CA -0.063 45.041 45.100 0.007 0.000 0.635 131 G HN 0.512 nan 8.290 nan 0.000 0.495 132 L N 3.648 124.882 121.223 0.019 0.000 2.360 132 L HA 0.357 4.700 4.340 0.005 0.000 0.276 132 L C -1.317 175.576 176.870 0.039 0.000 1.121 132 L CA -1.711 53.151 54.840 0.036 0.000 0.845 132 L CB 0.588 42.672 42.059 0.041 0.000 1.143 132 L HN 0.091 nan 8.230 nan 0.000 0.452 133 P HA 0.034 nan 4.420 nan 0.000 0.269 133 P C -0.702 176.640 177.300 0.070 0.000 1.215 133 P CA -0.497 62.636 63.100 0.054 0.000 0.780 133 P CB 0.980 32.715 31.700 0.058 0.000 0.898 134 M N 3.071 122.713 119.600 0.071 0.000 2.264 134 M HA 0.301 4.784 4.480 0.005 0.000 0.352 134 M C -1.373 174.998 176.300 0.118 0.000 1.173 134 M CA -0.486 54.874 55.300 0.101 0.000 1.075 134 M CB 0.981 33.648 32.600 0.112 0.000 1.621 134 M HN 0.015 nan 8.290 nan 0.000 0.457 135 V N 6.286 126.304 119.914 0.173 0.000 2.293 135 V HA 0.343 4.466 4.120 0.005 0.000 0.275 135 V C -0.357 175.878 176.094 0.235 0.000 1.021 135 V CA -0.902 61.521 62.300 0.206 0.000 0.815 135 V CB 0.881 32.873 31.823 0.281 0.000 1.025 135 V HN 0.754 nan 8.190 nan 0.000 0.448 136 V N 5.225 125.219 119.914 0.134 0.000 2.763 136 V HA 0.055 4.178 4.120 0.005 0.000 0.306 136 V C -0.251 176.018 176.094 0.293 0.000 1.059 136 V CA 0.090 62.455 62.300 0.109 0.000 1.138 136 V CB 0.533 32.271 31.823 -0.143 0.000 0.940 136 V HN 0.709 nan 8.190 nan 0.000 0.489 137 Y N 5.624 126.078 120.300 0.258 0.000 2.388 137 Y HA 0.355 4.908 4.550 0.005 0.000 0.328 137 Y C 0.058 176.069 175.900 0.186 0.000 0.963 137 Y CA -1.765 56.473 58.100 0.230 0.000 1.240 137 Y CB 1.099 39.765 38.460 0.343 0.000 1.118 137 Y HN 0.752 nan 8.280 nan 0.000 0.484 138 N N 7.166 126.066 118.700 0.333 0.000 2.457 138 N HA 0.368 5.111 4.740 0.005 0.000 0.250 138 N C -1.209 174.306 175.510 0.009 0.000 0.982 138 N CA -0.119 52.998 53.050 0.112 0.000 0.941 138 N CB 0.582 39.127 38.487 0.095 0.000 1.120 138 N HN 0.785 nan 8.380 nan 0.000 0.505 139 I N 6.571 127.057 120.570 -0.139 0.000 2.854 139 I HA 0.304 4.477 4.170 0.005 0.000 0.280 139 I C -1.923 174.129 176.117 -0.108 0.000 1.482 139 I CA -1.958 59.236 61.300 -0.175 0.000 0.884 139 I CB 1.325 39.081 38.000 -0.406 0.000 1.600 139 I HN 0.440 nan 8.210 nan 0.000 0.585 140 P HA -0.233 nan 4.420 nan 0.000 0.216 140 P C 1.426 178.722 177.300 -0.007 0.000 1.150 140 P CA 1.877 64.972 63.100 -0.009 0.000 0.843 140 P CB 0.218 31.929 31.700 0.018 0.000 0.787 141 A N -0.027 122.809 122.820 0.027 0.000 1.908 141 A HA -0.150 4.173 4.320 0.005 0.000 0.218 141 A C 2.424 179.997 177.584 -0.020 0.000 1.181 141 A CA 1.676 53.736 52.037 0.038 0.000 0.627 141 A CB -1.360 17.719 19.000 0.133 0.000 0.818 141 A HN 0.191 nan 8.150 nan 0.000 0.445 142 L N -0.692 120.489 121.223 -0.069 0.000 2.316 142 L HA -0.023 4.320 4.340 0.005 0.000 0.207 142 L C 2.869 179.591 176.870 -0.247 0.000 1.070 142 L CA 1.142 55.893 54.840 -0.149 0.000 0.820 142 L CB -0.390 41.570 42.059 -0.165 0.000 0.992 142 L HN 0.555 nan 8.230 nan 0.000 0.466 143 S N -0.248 115.322 115.700 -0.216 0.000 2.414 143 S HA 0.015 4.488 4.470 0.005 0.000 0.227 143 S C 1.717 176.304 174.600 -0.022 0.000 1.022 143 S CA 0.828 58.931 58.200 -0.161 0.000 0.958 143 S CB 0.068 63.241 63.200 -0.045 0.000 0.797 143 S HN 0.519 nan 8.310 nan 0.000 0.493 144 G N 0.184 108.969 108.800 -0.026 0.000 2.179 144 G HA2 -0.225 3.738 3.960 0.005 0.000 0.260 144 G HA3 -0.225 3.738 3.960 0.005 0.000 0.260 144 G C 0.031 174.949 174.900 0.030 0.000 0.977 144 G CA 0.108 45.207 45.100 -0.001 0.000 0.641 144 G HN 0.824 nan 8.290 nan 0.000 0.533 145 V N 2.164 122.106 119.914 0.048 0.000 2.364 145 V HA 0.454 4.577 4.120 0.005 0.000 0.272 145 V C 0.590 176.697 176.094 0.021 0.000 1.036 145 V CA 0.022 62.357 62.300 0.059 0.000 0.880 145 V CB 1.309 33.177 31.823 0.075 0.000 0.991 145 V HN 0.479 nan 8.190 nan 0.000 0.460 146 K N 6.274 126.685 120.400 0.019 0.000 2.347 146 K HA 0.641 4.964 4.320 0.005 0.000 0.262 146 K C -1.008 175.585 176.600 -0.010 0.000 1.052 146 K CA -0.561 55.729 56.287 0.005 0.000 0.946 146 K CB 1.091 33.595 32.500 0.006 0.000 1.220 146 K HN 0.458 nan 8.250 nan 0.000 0.450 147 L N 2.572 123.782 121.223 -0.022 0.000 2.375 147 L HA 0.277 4.621 4.340 0.005 0.000 0.271 147 L C 0.887 177.712 176.870 -0.075 0.000 1.107 147 L CA -0.649 54.157 54.840 -0.056 0.000 0.806 147 L CB 1.461 43.497 42.059 -0.038 0.000 1.146 147 L HN 0.755 nan 8.230 nan 0.000 0.447 148 T N -1.234 113.243 114.554 -0.128 0.000 2.847 148 T HA 0.202 4.555 4.350 0.005 0.000 0.279 148 T C 0.860 175.490 174.700 -0.118 0.000 0.984 148 T CA -0.769 61.261 62.100 -0.117 0.000 0.988 148 T CB 1.261 70.046 68.868 -0.137 0.000 1.040 148 T HN 0.460 nan 8.240 nan 0.000 0.528 149 L N 0.636 121.799 121.223 -0.101 0.000 2.042 149 L HA -0.027 4.316 4.340 0.005 0.000 0.210 149 L C 1.938 178.762 176.870 -0.076 0.000 1.076 149 L CA 1.996 56.784 54.840 -0.087 0.000 0.749 149 L CB -1.185 40.809 42.059 -0.108 0.000 0.893 149 L HN 0.718 nan 8.230 nan 0.000 0.432 150 D N -0.698 119.642 120.400 -0.100 0.000 2.123 150 D HA -0.215 4.428 4.640 0.005 0.000 0.196 150 D C 2.217 178.432 176.300 -0.141 0.000 0.992 150 D CA 1.478 55.420 54.000 -0.096 0.000 0.833 150 D CB -0.110 40.626 40.800 -0.107 0.000 0.954 150 D HN 0.556 nan 8.370 nan 0.000 0.455 151 Q N -0.120 119.501 119.800 -0.298 0.000 2.079 151 Q HA -0.045 4.298 4.340 0.005 0.000 0.200 151 Q C 2.486 178.431 176.000 -0.091 0.000 0.974 151 Q CA 0.651 56.125 55.803 -0.549 0.000 0.840 151 Q CB 0.037 28.198 28.738 -0.963 0.000 0.898 151 Q HN 0.345 nan 8.270 nan 0.000 0.430 152 I N 1.219 121.755 120.570 -0.057 0.000 2.226 152 I HA -0.282 3.891 4.170 0.005 0.000 0.245 152 I C 1.830 177.966 176.117 0.031 0.000 1.100 152 I CA 0.740 62.045 61.300 0.008 0.000 1.374 152 I CB -0.315 37.680 38.000 -0.008 0.000 1.057 152 I HN 0.232 nan 8.210 nan 0.000 0.413 153 N N 0.400 119.140 118.700 0.067 0.000 2.104 153 N HA -0.147 4.596 4.740 0.005 0.000 0.190 153 N C 1.860 177.444 175.510 0.124 0.000 1.024 153 N CA 1.817 54.967 53.050 0.167 0.000 0.853 153 N CB -0.579 38.013 38.487 0.174 0.000 1.008 153 N HN 0.311 nan 8.380 nan 0.000 0.424 154 T N 1.952 116.589 114.554 0.139 0.000 2.708 154 T HA 0.011 4.365 4.350 0.005 0.000 0.266 154 T C 2.156 176.946 174.700 0.149 0.000 1.037 154 T CA 0.614 62.830 62.100 0.193 0.000 1.146 154 T CB -0.202 68.883 68.868 0.363 0.000 0.865 154 T HN 0.133 nan 8.240 nan 0.000 0.435 155 L N 1.416 122.734 121.223 0.158 0.000 2.017 155 L HA -0.082 4.261 4.340 0.005 0.000 0.208 155 L C 2.760 179.571 176.870 -0.099 0.000 1.073 155 L CA 1.136 55.972 54.840 -0.006 0.000 0.745 155 L CB -0.845 41.175 42.059 -0.065 0.000 0.894 155 L HN 0.254 nan 8.230 nan 0.000 0.432 156 V N -3.598 116.247 119.914 -0.115 0.000 2.913 156 V HA -0.117 4.006 4.120 0.005 0.000 0.260 156 V C 2.066 178.069 176.094 -0.152 0.000 1.098 156 V CA 1.707 63.893 62.300 -0.189 0.000 1.121 156 V CB -1.271 30.340 31.823 -0.354 0.000 0.714 156 V HN 0.604 nan 8.190 nan 0.000 0.487 157 T N -2.179 112.337 114.554 -0.064 0.000 3.086 157 T HA 0.377 4.730 4.350 0.005 0.000 0.250 157 T C 0.567 175.271 174.700 0.007 0.000 1.074 157 T CA -0.262 61.837 62.100 -0.001 0.000 0.988 157 T CB -0.453 68.460 68.868 0.075 0.000 0.988 157 T HN 0.413 nan 8.240 nan 0.000 0.530 158 L N 2.163 123.382 121.223 -0.007 0.000 2.485 158 L HA 0.273 4.616 4.340 0.005 0.000 0.275 158 L C -2.160 174.712 176.870 0.003 0.000 1.207 158 L CA -2.005 52.837 54.840 0.002 0.000 0.855 158 L CB -0.008 42.047 42.059 -0.006 0.000 1.114 158 L HN -0.022 nan 8.230 nan 0.000 0.485 159 P HA 0.051 nan 4.420 nan 0.000 0.264 159 P C 0.646 177.953 177.300 0.012 0.000 1.193 159 P CA 0.744 63.851 63.100 0.011 0.000 0.763 159 P CB 0.778 32.485 31.700 0.012 0.000 0.810 160 G N 1.384 110.191 108.800 0.012 0.000 2.194 160 G HA2 -0.200 3.763 3.960 0.005 0.000 0.236 160 G HA3 -0.200 3.763 3.960 0.005 0.000 0.236 160 G C 0.025 174.938 174.900 0.020 0.000 0.987 160 G CA -0.276 44.834 45.100 0.017 0.000 0.635 160 G HN 0.524 nan 8.290 nan 0.000 0.520 161 V N 1.314 121.232 119.914 0.007 0.000 2.406 161 V HA 0.615 4.738 4.120 0.005 0.000 0.272 161 V C 1.375 177.465 176.094 -0.006 0.000 1.043 161 V CA 0.876 63.174 62.300 -0.003 0.000 0.915 161 V CB 1.354 33.151 31.823 -0.044 0.000 0.988 161 V HN 0.657 nan 8.190 nan 0.000 0.466 162 G N 3.112 111.920 108.800 0.014 0.000 3.228 162 G HA2 0.655 4.618 3.960 0.005 0.000 0.245 162 G HA3 0.655 4.618 3.960 0.005 0.000 0.245 162 G C 0.159 175.057 174.900 -0.004 0.000 1.051 162 G CA 0.707 45.812 45.100 0.009 0.000 0.809 162 G HN 1.036 nan 8.290 nan 0.000 0.531 163 A N -0.675 122.148 122.820 0.005 0.000 2.566 163 A HA 0.704 5.027 4.320 0.005 0.000 0.290 163 A C -2.434 175.161 177.584 0.020 0.000 1.071 163 A CA -0.592 51.435 52.037 -0.015 0.000 0.658 163 A CB 1.224 20.255 19.000 0.051 0.000 1.285 163 A HN 0.794 nan 8.150 nan 0.000 0.427 164 L N 0.293 121.520 121.223 0.007 0.000 2.439 164 L HA 0.656 4.999 4.340 0.005 0.000 0.270 164 L C -0.512 176.447 176.870 0.148 0.000 0.972 164 L CA -0.226 54.649 54.840 0.058 0.000 0.836 164 L CB 1.749 43.800 42.059 -0.014 0.000 1.255 164 L HN 0.715 nan 8.230 nan 0.000 0.404 165 K N 3.652 124.158 120.400 0.177 0.000 2.264 165 K HA 0.350 4.673 4.320 0.005 0.000 0.277 165 K C -0.718 175.959 176.600 0.128 0.000 1.067 165 K CA -0.444 55.909 56.287 0.109 0.000 0.900 165 K CB 0.932 33.267 32.500 -0.274 0.000 1.124 165 K HN 0.711 nan 8.250 nan 0.000 0.469 166 Q N 3.266 123.120 119.800 0.091 0.000 2.569 166 Q HA 0.147 4.490 4.340 0.005 0.000 0.226 166 Q C -1.214 174.796 176.000 0.016 0.000 1.136 166 Q CA -0.141 55.705 55.803 0.071 0.000 0.947 166 Q CB 0.943 29.715 28.738 0.056 0.000 1.218 166 Q HN 0.470 nan 8.270 nan 0.000 0.547 167 T N 2.472 117.016 114.554 -0.016 0.000 3.579 167 T HA 0.373 4.726 4.350 0.005 0.000 0.328 167 T C -0.853 173.737 174.700 -0.183 0.000 1.481 167 T CA -0.130 61.801 62.100 -0.282 0.000 1.144 167 T CB -0.144 68.540 68.868 -0.307 0.000 1.205 167 T HN 0.425 nan 8.240 nan 0.000 0.812 168 S N 0.714 116.443 115.700 0.048 0.000 2.536 168 S HA 0.597 5.070 4.470 0.005 0.000 0.271 168 S C 1.019 175.830 174.600 0.351 0.000 1.134 168 S CA -0.570 57.782 58.200 0.253 0.000 0.897 168 S CB 1.487 64.765 63.200 0.130 0.000 1.094 168 S HN 0.480 nan 8.310 nan 0.000 0.473 169 G N 1.526 110.520 108.800 0.322 0.000 3.141 169 G HA2 0.114 4.077 3.960 0.005 0.000 0.218 169 G HA3 0.114 4.077 3.960 0.005 0.000 0.218 169 G C 0.093 175.065 174.900 0.121 0.000 1.170 169 G CA -0.125 45.086 45.100 0.186 0.000 0.769 169 G HN 0.687 nan 8.290 nan 0.000 0.546 170 D N 1.097 121.570 120.400 0.122 0.000 2.402 170 D HA 0.128 4.771 4.640 0.005 0.000 0.235 170 D C 1.401 177.766 176.300 0.109 0.000 1.226 170 D CA -0.303 53.760 54.000 0.105 0.000 0.918 170 D CB 0.414 41.266 40.800 0.086 0.000 1.043 170 D HN 0.079 nan 8.370 nan 0.000 0.506 171 L N 3.589 124.881 121.223 0.115 0.000 2.599 171 L HA -0.077 4.266 4.340 0.005 0.000 0.230 171 L C 1.510 178.475 176.870 0.159 0.000 1.141 171 L CA 0.087 54.992 54.840 0.110 0.000 0.877 171 L CB -0.299 41.810 42.059 0.084 0.000 1.009 171 L HN 0.445 nan 8.230 nan 0.000 0.447 172 Y N 1.202 121.513 120.300 0.019 0.000 2.206 172 Y HA -0.208 4.345 4.550 0.005 0.000 0.292 172 Y C 2.554 178.463 175.900 0.015 0.000 1.123 172 Y CA 1.480 59.587 58.100 0.013 0.000 1.142 172 Y CB -0.391 38.075 38.460 0.010 0.000 1.006 172 Y HN 0.175 nan 8.280 nan 0.000 0.518 173 Q N -0.451 119.323 119.800 -0.043 0.000 2.124 173 Q HA -0.235 4.108 4.340 0.005 0.000 0.202 173 Q C 2.270 178.240 176.000 -0.050 0.000 0.977 173 Q CA 1.953 57.667 55.803 -0.149 0.000 0.850 173 Q CB -0.191 28.496 28.738 -0.084 0.000 0.901 173 Q HN 0.522 nan 8.270 nan 0.000 0.429 174 M N 0.749 120.359 119.600 0.017 0.000 2.080 174 M HA -0.197 4.286 4.480 0.005 0.000 0.260 174 M C 1.912 178.225 176.300 0.023 0.000 1.068 174 M CA 1.754 57.070 55.300 0.027 0.000 1.109 174 M CB -0.264 32.362 32.600 0.044 0.000 1.342 174 M HN 0.189 nan 8.290 nan 0.000 0.405 175 E N -0.120 120.106 120.200 0.045 0.000 2.077 175 E HA -0.234 4.119 4.350 0.005 0.000 0.193 175 E C 1.921 178.533 176.600 0.021 0.000 0.989 175 E CA 1.703 58.133 56.400 0.051 0.000 0.800 175 E CB -0.272 29.493 29.700 0.108 0.000 0.746 175 E HN 0.735 nan 8.360 nan 0.000 0.452 176 Q N 0.016 119.800 119.800 -0.027 0.000 2.124 176 Q HA -0.113 4.230 4.340 0.005 0.000 0.202 176 Q C 2.465 178.441 176.000 -0.040 0.000 0.977 176 Q CA 1.441 57.198 55.803 -0.076 0.000 0.850 176 Q CB -0.086 28.520 28.738 -0.219 0.000 0.901 176 Q HN 0.365 nan 8.270 nan 0.000 0.429 177 I N 0.291 120.858 120.570 -0.005 0.000 2.252 177 I HA -0.261 3.912 4.170 0.005 0.000 0.245 177 I C 2.522 178.699 176.117 0.099 0.000 1.102 177 I CA 0.911 62.259 61.300 0.081 0.000 1.385 177 I CB -0.145 37.895 38.000 0.067 0.000 1.064 177 I HN 0.097 nan 8.210 nan 0.000 0.414 178 R N 1.583 122.109 120.500 0.043 0.000 2.081 178 R HA -0.190 4.153 4.340 0.005 0.000 0.235 178 R C 2.270 178.574 176.300 0.007 0.000 1.131 178 R CA 1.654 57.773 56.100 0.031 0.000 0.960 178 R CB -0.568 29.739 30.300 0.011 0.000 0.856 178 R HN 0.191 nan 8.270 nan 0.000 0.436 179 R N -0.002 120.490 120.500 -0.013 0.000 2.081 179 R HA -0.146 4.197 4.340 0.005 0.000 0.235 179 R C 1.954 178.199 176.300 -0.090 0.000 1.131 179 R CA 2.004 58.082 56.100 -0.036 0.000 0.960 179 R CB -0.311 29.973 30.300 -0.026 0.000 0.856 179 R HN 0.310 nan 8.270 nan 0.000 0.436 180 E N -0.441 119.663 120.200 -0.160 0.000 2.216 180 E HA -0.091 4.262 4.350 0.005 0.000 0.192 180 E C -0.363 175.880 176.600 -0.595 0.000 0.988 180 E CA 0.931 57.103 56.400 -0.380 0.000 0.834 180 E CB 0.329 29.739 29.700 -0.484 0.000 0.772 180 E HN 0.454 nan 8.360 nan 0.000 0.479 181 H N -0.755 118.302 119.070 -0.021 0.000 2.569 181 H HA 0.203 4.762 4.556 0.006 0.000 0.247 181 H C -2.097 173.217 175.328 -0.024 0.000 1.346 181 H CA -1.862 54.174 56.048 -0.021 0.000 1.502 181 H CB 1.350 31.097 29.762 -0.025 0.000 1.512 181 H HN 0.098 nan 8.280 nan 0.000 0.502 182 P HA -0.148 nan 4.420 nan 0.000 0.217 182 P C 0.834 178.147 177.300 0.021 0.000 1.148 182 P CA 1.327 64.440 63.100 0.020 0.000 0.828 182 P CB 0.496 32.198 31.700 0.004 0.000 0.783 183 D N -1.773 118.646 120.400 0.032 0.000 2.369 183 D HA 0.070 4.713 4.640 0.005 0.000 0.211 183 D C 0.628 176.927 176.300 -0.002 0.000 1.077 183 D CA -0.165 53.842 54.000 0.013 0.000 0.842 183 D CB -0.086 40.722 40.800 0.014 0.000 0.947 183 D HN 0.127 nan 8.370 nan 0.000 0.509 184 L N 1.798 123.027 121.223 0.009 0.000 2.455 184 L HA 0.030 4.373 4.340 0.005 0.000 0.272 184 L C -0.220 176.593 176.870 -0.094 0.000 1.174 184 L CA -0.041 54.774 54.840 -0.041 0.000 0.869 184 L CB 0.960 42.993 42.059 -0.044 0.000 1.130 184 L HN -0.291 nan 8.230 nan 0.000 0.474 185 V N 6.968 126.794 119.914 -0.146 0.000 2.439 185 V HA 0.136 4.259 4.120 0.005 0.000 0.271 185 V C 0.004 175.879 176.094 -0.366 0.000 1.040 185 V CA -0.165 61.971 62.300 -0.274 0.000 1.002 185 V CB 0.751 32.391 31.823 -0.306 0.000 1.000 185 V HN 0.589 nan 8.190 nan 0.000 0.477 186 L N 7.866 128.878 121.223 -0.351 0.000 2.345 186 L HA 0.529 4.872 4.340 0.005 0.000 0.274 186 L C -0.943 175.794 176.870 -0.222 0.000 0.999 186 L CA -0.260 54.434 54.840 -0.244 0.000 0.849 186 L CB 1.071 43.066 42.059 -0.107 0.000 1.220 186 L HN 0.506 nan 8.230 nan 0.000 0.422 187 Y N 2.940 123.232 120.300 -0.014 0.000 2.336 187 Y HA 0.319 4.872 4.550 0.005 0.000 0.335 187 Y C 0.758 176.654 175.900 -0.007 0.000 1.046 187 Y CA -0.359 57.735 58.100 -0.009 0.000 1.198 187 Y CB 0.591 39.007 38.460 -0.072 0.000 1.182 187 Y HN 0.653 nan 8.280 nan 0.000 0.502 188 N N 1.433 120.253 118.700 0.201 0.000 2.475 188 N HA 0.181 4.925 4.740 0.005 0.000 0.267 188 N C 0.992 176.580 175.510 0.130 0.000 1.169 188 N CA 0.396 53.539 53.050 0.155 0.000 0.947 188 N CB 0.884 39.475 38.487 0.175 0.000 1.061 188 N HN 0.879 nan 8.380 nan 0.000 0.466 189 G N 2.142 110.954 108.800 0.021 0.000 2.595 189 G HA2 -0.044 3.919 3.960 0.005 0.000 0.213 189 G HA3 -0.044 3.919 3.960 0.005 0.000 0.213 189 G C -0.392 174.406 174.900 -0.170 0.000 1.141 189 G CA 0.196 45.212 45.100 -0.141 0.000 0.806 189 G HN 0.538 nan 8.290 nan 0.000 0.530 190 Y N 2.108 122.459 120.300 0.086 0.000 2.454 190 Y HA 0.287 4.840 4.550 0.006 0.000 0.345 190 Y C 0.767 176.748 175.900 0.135 0.000 0.970 190 Y CA -1.695 56.455 58.100 0.083 0.000 1.204 190 Y CB 1.274 39.782 38.460 0.081 0.000 1.122 190 Y HN 0.015 nan 8.280 nan 0.000 0.514 191 D N 0.931 121.484 120.400 0.255 0.000 2.158 191 D HA -0.233 4.410 4.640 0.005 0.000 0.197 191 D C 1.748 178.259 176.300 0.353 0.000 0.995 191 D CA 1.638 55.784 54.000 0.244 0.000 0.846 191 D CB 0.051 40.940 40.800 0.147 0.000 0.941 191 D HN 0.684 nan 8.370 nan 0.000 0.456 192 E N 1.107 121.468 120.200 0.269 0.000 2.515 192 E HA -0.139 4.214 4.350 0.005 0.000 0.201 192 E C 1.631 178.347 176.600 0.193 0.000 1.071 192 E CA 0.518 57.038 56.400 0.200 0.000 0.880 192 E CB -0.473 29.291 29.700 0.106 0.000 0.828 192 E HN 0.581 nan 8.360 nan 0.000 0.540 193 I N -4.600 116.120 120.570 0.249 0.000 3.994 193 I HA 0.292 4.465 4.170 0.005 0.000 0.323 193 I C 1.196 177.461 176.117 0.247 0.000 1.501 193 I CA -0.759 60.663 61.300 0.202 0.000 1.112 193 I CB -0.258 37.834 38.000 0.152 0.000 1.254 193 I HN -0.257 nan 8.210 nan 0.000 0.495 194 F N 3.194 123.252 119.950 0.181 0.000 2.045 194 F HA -0.317 4.213 4.527 0.005 0.000 0.297 194 F C 2.516 178.396 175.800 0.134 0.000 1.114 194 F CA 2.659 60.771 58.000 0.186 0.000 1.207 194 F CB -0.243 38.939 39.000 0.302 0.000 0.964 194 F HN 0.247 nan 8.300 nan 0.000 0.486 195 A N -0.730 122.197 122.820 0.179 0.000 1.865 195 A HA -0.224 4.099 4.320 0.005 0.000 0.217 195 A C 2.370 179.934 177.584 -0.035 0.000 1.191 195 A CA 2.370 54.425 52.037 0.029 0.000 0.623 195 A CB -1.399 17.659 19.000 0.096 0.000 0.826 195 A HN 0.462 nan 8.150 nan 0.000 0.444 196 S N -0.613 115.098 115.700 0.019 0.000 2.402 196 S HA -0.024 4.449 4.470 0.005 0.000 0.229 196 S C 2.006 176.600 174.600 -0.010 0.000 1.021 196 S CA 0.985 59.192 58.200 0.012 0.000 0.974 196 S CB -0.525 62.699 63.200 0.040 0.000 0.800 196 S HN 0.790 nan 8.310 nan 0.000 0.484 197 G N 1.528 110.315 108.800 -0.021 0.000 2.408 197 G HA2 -0.084 3.879 3.960 0.005 0.000 0.217 197 G HA3 -0.084 3.879 3.960 0.005 0.000 0.217 197 G C 1.312 176.147 174.900 -0.107 0.000 1.150 197 G CA 0.394 45.474 45.100 -0.034 0.000 0.776 197 G HN 0.423 nan 8.290 nan 0.000 0.542 198 L N -0.396 120.692 121.223 -0.225 0.000 2.056 198 L HA 0.013 4.356 4.340 0.005 0.000 0.207 198 L C 2.672 179.473 176.870 -0.115 0.000 1.078 198 L CA 0.390 55.092 54.840 -0.230 0.000 0.749 198 L CB -0.394 41.450 42.059 -0.358 0.000 0.901 198 L HN 0.208 nan 8.230 nan 0.000 0.433 199 L N 0.366 121.539 121.223 -0.084 0.000 2.083 199 L HA -0.144 4.200 4.340 0.005 0.000 0.209 199 L C 2.546 179.402 176.870 -0.023 0.000 1.083 199 L CA 1.960 56.775 54.840 -0.042 0.000 0.752 199 L CB -0.645 41.400 42.059 -0.024 0.000 0.899 199 L HN 0.147 nan 8.230 nan 0.000 0.433 200 A N -1.717 121.093 122.820 -0.017 0.000 2.066 200 A HA 0.316 4.639 4.320 0.005 0.000 0.218 200 A C 1.896 179.482 177.584 0.003 0.000 1.157 200 A CA 1.259 53.300 52.037 0.007 0.000 0.670 200 A CB -0.507 18.508 19.000 0.026 0.000 0.804 200 A HN 0.680 nan 8.150 nan 0.000 0.453 201 G N -2.914 105.875 108.800 -0.020 0.000 3.246 201 G HA2 0.323 4.286 3.960 0.005 0.000 0.218 201 G HA3 0.323 4.286 3.960 0.005 0.000 0.218 201 G C 0.409 175.286 174.900 -0.037 0.000 0.978 201 G CA 0.081 45.169 45.100 -0.020 0.000 0.825 201 G HN 1.196 nan 8.290 nan 0.000 0.546 202 A N 1.216 124.005 122.820 -0.051 0.000 2.483 202 A HA 0.499 4.822 4.320 0.005 0.000 0.238 202 A C 0.876 178.409 177.584 -0.084 0.000 1.070 202 A CA 1.073 53.071 52.037 -0.065 0.000 0.770 202 A CB 0.252 19.214 19.000 -0.063 0.000 1.008 202 A HN 0.653 nan 8.150 nan 0.000 0.497 203 D N 0.064 120.416 120.400 -0.079 0.000 2.538 203 D HA 0.446 5.089 4.640 0.005 0.000 0.231 203 D C 0.341 176.633 176.300 -0.012 0.000 1.229 203 D CA 0.541 54.505 54.000 -0.060 0.000 0.828 203 D CB -0.030 40.732 40.800 -0.063 0.000 1.035 203 D HN 0.926 nan 8.370 nan 0.000 0.495 204 G N -1.725 107.096 108.800 0.035 0.000 2.325 204 G HA2 0.566 4.529 3.960 0.005 0.000 0.295 204 G HA3 0.566 4.529 3.960 0.005 0.000 0.295 204 G C -1.081 174.060 174.900 0.402 0.000 1.274 204 G CA -0.311 44.926 45.100 0.228 0.000 0.857 204 G HN 0.607 nan 8.290 nan 0.000 0.499 205 G N -1.308 107.845 108.800 0.587 0.000 2.601 205 G HA2 0.634 4.597 3.960 0.005 0.000 0.291 205 G HA3 0.634 4.597 3.960 0.005 0.000 0.291 205 G C -1.862 173.215 174.900 0.295 0.000 1.456 205 G CA -0.574 44.859 45.100 0.555 0.000 0.804 205 G HN 0.836 nan 8.290 nan 0.000 0.499 206 I N 0.501 121.016 120.570 -0.092 0.000 2.499 206 I HA 0.700 4.873 4.170 0.005 0.000 0.288 206 I C 0.235 175.844 176.117 -0.846 0.000 1.048 206 I CA -0.592 60.383 61.300 -0.542 0.000 1.062 206 I CB 2.420 39.948 38.000 -0.787 0.000 1.238 206 I HN 0.860 nan 8.210 nan 0.000 0.426 207 G N 2.499 110.377 108.800 -1.537 0.000 2.720 207 G HA2 0.358 4.321 3.960 0.005 0.000 0.295 207 G HA3 0.358 4.321 3.960 0.005 0.000 0.295 207 G C -0.040 174.332 174.900 -0.879 0.000 1.437 207 G CA -0.315 44.036 45.100 -1.249 0.000 0.886 207 G HN 0.485 nan 8.290 nan 0.000 0.509 208 S N -0.101 115.370 115.700 -0.382 0.000 2.368 208 S HA -0.144 4.329 4.470 0.005 0.000 0.224 208 S C 2.702 177.261 174.600 -0.067 0.000 1.029 208 S CA 2.089 60.200 58.200 -0.149 0.000 0.988 208 S CB -0.298 62.930 63.200 0.047 0.000 0.838 208 S HN 1.094 nan 8.310 nan 0.000 0.462 209 T N -0.736 113.806 114.554 -0.020 0.000 3.072 209 T HA -0.032 4.321 4.350 0.005 0.000 0.266 209 T C 1.317 176.143 174.700 0.210 0.000 1.127 209 T CA 0.561 62.728 62.100 0.112 0.000 1.107 209 T CB -0.560 68.414 68.868 0.177 0.000 0.910 209 T HN 0.304 nan 8.240 nan 0.000 0.513 210 Y N 2.474 122.695 120.300 -0.132 0.000 2.333 210 Y HA 0.037 4.590 4.550 0.005 0.000 0.290 210 Y C 2.415 178.287 175.900 -0.047 0.000 1.144 210 Y CA -0.408 57.617 58.100 -0.124 0.000 1.228 210 Y CB -1.069 37.265 38.460 -0.210 0.000 0.985 210 Y HN 0.359 nan 8.280 nan 0.000 0.542 211 N N 0.647 119.435 118.700 0.147 0.000 2.205 211 N HA -0.146 4.597 4.740 0.005 0.000 0.186 211 N C 1.681 177.337 175.510 0.244 0.000 1.015 211 N CA 1.927 55.075 53.050 0.164 0.000 0.862 211 N CB -0.164 38.394 38.487 0.117 0.000 0.986 211 N HN 0.566 nan 8.380 nan 0.000 0.429 212 I N -2.655 118.011 120.570 0.160 0.000 4.181 212 I HA 0.245 4.419 4.170 0.005 0.000 0.331 212 I C 1.027 177.084 176.117 -0.101 0.000 1.312 212 I CA 0.144 61.552 61.300 0.180 0.000 1.146 212 I CB 0.238 38.324 38.000 0.143 0.000 1.074 212 I HN -0.095 nan 8.210 nan 0.000 0.402 213 M N -0.534 118.846 119.600 -0.366 0.000 4.307 213 M HA 0.526 5.009 4.480 0.005 0.000 0.538 213 M C 0.818 176.582 176.300 -0.892 0.000 1.979 213 M CA -0.127 54.482 55.300 -1.151 0.000 0.596 213 M CB 0.009 32.116 32.600 -0.820 0.000 1.471 213 M HN -0.062 nan 8.290 nan 0.000 0.585 214 G N 1.671 110.224 108.800 -0.411 0.000 2.475 214 G HA2 -0.239 3.725 3.960 0.005 0.000 0.220 214 G HA3 -0.239 3.725 3.960 0.005 0.000 0.220 214 G C 0.902 175.671 174.900 -0.219 0.000 1.125 214 G CA 1.498 46.478 45.100 -0.199 0.000 0.755 214 G HN 0.958 nan 8.290 nan 0.000 0.565 215 W N 0.846 122.094 121.300 -0.086 0.000 2.392 215 W HA 0.088 4.751 4.660 0.005 0.000 0.279 215 W C 2.253 178.691 176.519 -0.135 0.000 1.225 215 W CA 0.556 57.842 57.345 -0.098 0.000 1.233 215 W CB -0.292 29.118 29.460 -0.084 0.000 1.122 215 W HN 0.042 nan 8.180 nan 0.000 0.561 216 R N -0.522 119.597 120.500 -0.635 0.000 2.092 216 R HA -0.128 4.215 4.340 0.005 0.000 0.231 216 R C 2.072 178.067 176.300 -0.509 0.000 1.119 216 R CA 1.790 57.573 56.100 -0.528 0.000 0.970 216 R CB -0.911 28.923 30.300 -0.776 0.000 0.864 216 R HN 0.270 nan 8.270 nan 0.000 0.440 217 Y N 1.037 121.062 120.300 -0.458 0.000 2.242 217 Y HA -0.134 4.420 4.550 0.005 0.000 0.291 217 Y C 2.600 178.348 175.900 -0.254 0.000 1.137 217 Y CA 0.906 58.645 58.100 -0.601 0.000 1.181 217 Y CB -0.156 37.541 38.460 -1.271 0.000 0.989 217 Y HN -0.018 nan 8.280 nan 0.000 0.527 218 Q N -0.450 119.311 119.800 -0.064 0.000 2.170 218 Q HA -0.099 4.245 4.340 0.005 0.000 0.203 218 Q C 2.562 178.602 176.000 0.067 0.000 0.976 218 Q CA 1.332 57.158 55.803 0.038 0.000 0.858 218 Q CB -0.816 27.950 28.738 0.046 0.000 0.907 218 Q HN 0.607 nan 8.270 nan 0.000 0.433 219 G N 0.822 109.643 108.800 0.034 0.000 2.408 219 G HA2 -0.170 3.793 3.960 0.005 0.000 0.217 219 G HA3 -0.170 3.793 3.960 0.005 0.000 0.217 219 G C 1.547 176.483 174.900 0.060 0.000 1.150 219 G CA 0.302 45.430 45.100 0.046 0.000 0.776 219 G HN 0.272 nan 8.290 nan 0.000 0.542 220 I N 0.378 120.999 120.570 0.085 0.000 2.315 220 I HA -0.122 4.051 4.170 0.005 0.000 0.248 220 I C 2.718 178.937 176.117 0.171 0.000 1.117 220 I CA 0.305 61.697 61.300 0.153 0.000 1.404 220 I CB -0.148 38.030 38.000 0.297 0.000 1.071 220 I HN 0.012 nan 8.210 nan 0.000 0.419 221 V N 1.186 121.236 119.914 0.228 0.000 2.295 221 V HA -0.331 3.792 4.120 0.005 0.000 0.246 221 V C 2.540 178.686 176.094 0.087 0.000 1.049 221 V CA 2.125 64.519 62.300 0.158 0.000 1.024 221 V CB -0.706 31.227 31.823 0.184 0.000 0.648 221 V HN 0.427 nan 8.190 nan 0.000 0.447 222 K N 0.249 120.697 120.400 0.080 0.000 2.026 222 K HA -0.163 4.160 4.320 0.005 0.000 0.208 222 K C 2.223 178.848 176.600 0.042 0.000 1.048 222 K CA 1.530 57.849 56.287 0.054 0.000 0.929 222 K CB -0.391 32.139 32.500 0.050 0.000 0.713 222 K HN 0.396 nan 8.250 nan 0.000 0.439 223 A N 1.486 124.333 122.820 0.046 0.000 1.883 223 A HA -0.167 4.156 4.320 0.005 0.000 0.217 223 A C 2.155 179.756 177.584 0.028 0.000 1.186 223 A CA 1.591 53.649 52.037 0.035 0.000 0.624 223 A CB -0.758 18.264 19.000 0.037 0.000 0.822 223 A HN 0.350 nan 8.150 nan 0.000 0.444 224 L N -0.738 120.503 121.223 0.030 0.000 2.083 224 L HA -0.189 4.154 4.340 0.005 0.000 0.209 224 L C 2.658 179.536 176.870 0.012 0.000 1.083 224 L CA 1.877 56.726 54.840 0.016 0.000 0.752 224 L CB -0.454 41.607 42.059 0.004 0.000 0.899 224 L HN 0.512 nan 8.230 nan 0.000 0.433 225 K N 0.707 121.118 120.400 0.018 0.000 2.147 225 K HA -0.197 4.126 4.320 0.005 0.000 0.205 225 K C 1.593 178.202 176.600 0.013 0.000 1.049 225 K CA 1.502 57.798 56.287 0.015 0.000 0.936 225 K CB 0.088 32.601 32.500 0.021 0.000 0.722 225 K HN 0.364 nan 8.250 nan 0.000 0.446 226 E N -1.022 119.187 120.200 0.016 0.000 2.489 226 E HA 0.050 4.403 4.350 0.005 0.000 0.193 226 E C 0.452 177.058 176.600 0.011 0.000 1.057 226 E CA 0.338 56.746 56.400 0.013 0.000 0.866 226 E CB 0.474 30.183 29.700 0.015 0.000 0.916 226 E HN 0.581 nan 8.360 nan 0.000 0.500 227 G N 2.642 111.448 108.800 0.010 0.000 2.160 227 G HA2 -0.245 3.718 3.960 0.005 0.000 0.244 227 G HA3 -0.245 3.718 3.960 0.005 0.000 0.244 227 G C -0.124 174.782 174.900 0.009 0.000 1.022 227 G CA 0.336 45.441 45.100 0.008 0.000 0.741 227 G HN 0.264 nan 8.290 nan 0.000 0.508 228 D N 0.154 120.562 120.400 0.012 0.000 2.639 228 D HA 0.425 5.068 4.640 0.005 0.000 0.233 228 D C 1.776 178.085 176.300 0.014 0.000 1.161 228 D CA -0.780 53.228 54.000 0.013 0.000 1.003 228 D CB -0.137 40.671 40.800 0.014 0.000 1.034 228 D HN 0.090 nan 8.370 nan 0.000 0.514 229 I N 1.711 122.288 120.570 0.012 0.000 2.264 229 I HA -0.269 3.904 4.170 0.005 0.000 0.248 229 I C 2.369 178.494 176.117 0.013 0.000 1.111 229 I CA 1.103 62.410 61.300 0.012 0.000 1.382 229 I CB -0.391 37.615 38.000 0.009 0.000 1.060 229 I HN 0.312 nan 8.210 nan 0.000 0.418 230 Q N 0.171 119.978 119.800 0.012 0.000 2.061 230 Q HA -0.193 4.150 4.340 0.005 0.000 0.204 230 Q C 2.303 178.310 176.000 0.012 0.000 0.984 230 Q CA 2.561 58.370 55.803 0.011 0.000 0.846 230 Q CB -0.494 28.249 28.738 0.009 0.000 0.902 230 Q HN 0.478 nan 8.270 nan 0.000 0.421 231 T N 0.024 114.586 114.554 0.014 0.000 2.821 231 T HA -0.075 4.278 4.350 0.005 0.000 0.267 231 T C 1.667 176.377 174.700 0.016 0.000 1.046 231 T CA 1.098 63.207 62.100 0.015 0.000 1.139 231 T CB -0.479 68.399 68.868 0.017 0.000 0.871 231 T HN 0.452 nan 8.240 nan 0.000 0.454 232 A N 1.481 124.314 122.820 0.022 0.000 1.902 232 A HA -0.175 4.148 4.320 0.005 0.000 0.217 232 A C 2.278 179.879 177.584 0.029 0.000 1.181 232 A CA 1.504 53.560 52.037 0.032 0.000 0.623 232 A CB -0.596 18.426 19.000 0.035 0.000 0.818 232 A HN 0.542 nan 8.150 nan 0.000 0.443 233 Q N -0.555 119.258 119.800 0.023 0.000 2.079 233 Q HA -0.138 4.205 4.340 0.005 0.000 0.200 233 Q C 1.966 177.973 176.000 0.012 0.000 0.974 233 Q CA 1.240 57.055 55.803 0.021 0.000 0.840 233 Q CB -0.152 28.597 28.738 0.017 0.000 0.898 233 Q HN 0.439 nan 8.270 nan 0.000 0.430 234 K N 0.897 121.301 120.400 0.008 0.000 2.057 234 K HA -0.104 4.219 4.320 0.005 0.000 0.207 234 K C 2.111 178.703 176.600 -0.013 0.000 1.049 234 K CA 0.983 57.271 56.287 0.001 0.000 0.931 234 K CB -0.422 32.081 32.500 0.005 0.000 0.714 234 K HN 0.244 nan 8.250 nan 0.000 0.440 235 L N 0.858 122.068 121.223 -0.022 0.000 2.046 235 L HA -0.211 4.133 4.340 0.005 0.000 0.208 235 L C 2.778 179.591 176.870 -0.096 0.000 1.077 235 L CA 1.165 55.965 54.840 -0.067 0.000 0.747 235 L CB -0.375 41.639 42.059 -0.075 0.000 0.896 235 L HN 0.158 nan 8.230 nan 0.000 0.432 236 Q N -0.251 119.527 119.800 -0.037 0.000 2.084 236 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 236 Q C 2.073 178.070 176.000 -0.005 0.000 0.978 236 Q CA 2.262 58.062 55.803 -0.004 0.000 0.844 236 Q CB -0.298 28.479 28.738 0.065 0.000 0.898 236 Q HN 0.324 nan 8.270 nan 0.000 0.426 237 T N 0.986 115.538 114.554 -0.003 0.000 2.720 237 T HA -0.128 4.225 4.350 0.005 0.000 0.268 237 T C 1.353 176.047 174.700 -0.011 0.000 1.037 237 T CA 1.430 63.531 62.100 0.001 0.000 1.144 237 T CB -0.179 68.692 68.868 0.004 0.000 0.864 237 T HN 0.313 nan 8.240 nan 0.000 0.444 238 E N 0.491 120.673 120.200 -0.030 0.000 2.106 238 E HA -0.058 4.295 4.350 0.005 0.000 0.192 238 E C 2.537 179.102 176.600 -0.058 0.000 0.984 238 E CA 0.544 56.922 56.400 -0.037 0.000 0.806 238 E CB -0.622 29.053 29.700 -0.042 0.000 0.750 238 E HN 0.493 nan 8.360 nan 0.000 0.458 239 C N 1.337 120.577 119.300 -0.100 0.000 2.429 239 C HA -0.075 4.388 4.460 0.005 0.000 0.277 239 C C 2.337 177.326 174.990 -0.001 0.000 1.262 239 C CA 0.573 59.529 59.018 -0.104 0.000 1.733 239 C CB -1.045 26.580 27.740 -0.191 0.000 2.010 239 C HN 0.403 nan 8.230 nan 0.000 0.483 240 N N 0.818 119.526 118.700 0.014 0.000 2.331 240 N HA -0.066 4.677 4.740 0.005 0.000 0.180 240 N C 1.669 177.190 175.510 0.018 0.000 1.019 240 N CA 0.899 53.968 53.050 0.032 0.000 0.881 240 N CB -0.298 38.211 38.487 0.035 0.000 0.972 240 N HN 0.562 nan 8.380 nan 0.000 0.435 241 K N 0.061 120.466 120.400 0.008 0.000 2.097 241 K HA -0.001 4.322 4.320 0.005 0.000 0.205 241 K C 1.742 178.347 176.600 0.008 0.000 1.050 241 K CA 0.723 57.015 56.287 0.008 0.000 0.938 241 K CB -0.024 32.481 32.500 0.008 0.000 0.718 241 K HN -0.019 nan 8.250 nan 0.000 0.442 242 V N 1.655 121.574 119.914 0.008 0.000 2.323 242 V HA -0.213 3.910 4.120 0.005 0.000 0.244 242 V C 2.132 178.234 176.094 0.013 0.000 1.041 242 V CA 1.516 63.823 62.300 0.011 0.000 1.025 242 V CB -0.324 31.505 31.823 0.009 0.000 0.656 242 V HN 0.261 nan 8.190 nan 0.000 0.451 243 I N 0.168 120.754 120.570 0.027 0.000 2.286 243 I HA -0.246 3.927 4.170 0.005 0.000 0.248 243 I C 2.262 178.378 176.117 -0.001 0.000 1.115 243 I CA 1.527 62.845 61.300 0.029 0.000 1.392 243 I CB -0.520 37.516 38.000 0.061 0.000 1.065 243 I HN 0.313 nan 8.210 nan 0.000 0.418 244 D N 0.784 121.182 120.400 -0.003 0.000 2.116 244 D HA -0.210 4.433 4.640 0.005 0.000 0.193 244 D C 1.965 178.239 176.300 -0.044 0.000 0.998 244 D CA 1.254 55.244 54.000 -0.017 0.000 0.836 244 D CB -0.336 40.461 40.800 -0.005 0.000 0.951 244 D HN 0.169 nan 8.370 nan 0.000 0.449 245 L N 0.461 121.657 121.223 -0.044 0.000 1.994 245 L HA -0.105 4.238 4.340 0.005 0.000 0.208 245 L C 2.154 178.935 176.870 -0.149 0.000 1.071 245 L CA 1.483 56.270 54.840 -0.090 0.000 0.745 245 L CB -0.641 41.391 42.059 -0.045 0.000 0.892 245 L HN 0.058 nan 8.230 nan 0.000 0.431 246 L N -0.896 120.273 121.223 -0.089 0.000 2.079 246 L HA -0.254 4.089 4.340 0.005 0.000 0.210 246 L C 2.548 179.346 176.870 -0.119 0.000 1.081 246 L CA 1.454 56.238 54.840 -0.093 0.000 0.752 246 L CB -0.542 41.497 42.059 -0.034 0.000 0.896 246 L HN 0.319 nan 8.230 nan 0.000 0.433 247 I N -0.374 120.138 120.570 -0.096 0.000 2.315 247 I HA -0.270 3.903 4.170 0.005 0.000 0.248 247 I C 2.502 178.547 176.117 -0.120 0.000 1.117 247 I CA 1.278 62.523 61.300 -0.091 0.000 1.404 247 I CB -0.173 37.792 38.000 -0.058 0.000 1.071 247 I HN 0.225 nan 8.210 nan 0.000 0.419 248 K N 0.214 120.509 120.400 -0.175 0.000 2.025 248 K HA -0.141 4.182 4.320 0.005 0.000 0.207 248 K C 2.133 178.489 176.600 -0.406 0.000 1.049 248 K CA 2.023 58.164 56.287 -0.242 0.000 0.933 248 K CB -0.304 32.013 32.500 -0.306 0.000 0.714 248 K HN 0.434 nan 8.250 nan 0.000 0.438 249 T N -2.140 112.081 114.554 -0.554 0.000 3.023 249 T HA 0.120 4.473 4.350 0.005 0.000 0.266 249 T C 0.811 175.426 174.700 -0.142 0.000 1.093 249 T CA 0.454 62.274 62.100 -0.466 0.000 1.129 249 T CB 0.108 68.755 68.868 -0.369 0.000 0.899 249 T HN 0.300 nan 8.240 nan 0.000 0.491 250 G N 0.392 109.111 108.800 -0.136 0.000 3.363 250 G HA2 -0.023 3.940 3.960 0.005 0.000 0.685 250 G HA3 -0.023 3.940 3.960 0.005 0.000 0.685 250 G C 0.186 174.997 174.900 -0.149 0.000 1.199 250 G CA -0.377 44.660 45.100 -0.106 0.000 0.946 250 G HN 0.274 nan 8.290 nan 0.000 0.558 251 I N 2.064 122.500 120.570 -0.223 0.000 2.099 251 I HA -0.140 4.033 4.170 0.005 0.000 0.239 251 I C 2.636 178.722 176.117 -0.052 0.000 1.066 251 I CA 1.564 62.758 61.300 -0.176 0.000 1.324 251 I CB -0.393 37.470 38.000 -0.228 0.000 1.037 251 I HN 0.521 nan 8.210 nan 0.000 0.401 252 F N 1.535 121.392 119.950 -0.156 0.000 2.102 252 F HA -0.173 4.357 4.527 0.006 0.000 0.298 252 F C 2.743 178.438 175.800 -0.175 0.000 1.105 252 F CA 1.394 59.275 58.000 -0.199 0.000 1.239 252 F CB -1.327 37.466 39.000 -0.346 0.000 0.991 252 F HN 0.142 nan 8.300 nan 0.000 0.474 253 R N 0.394 120.886 120.500 -0.014 0.000 2.115 253 R HA 0.015 4.359 4.340 0.005 0.000 0.230 253 R C 2.375 178.667 176.300 -0.014 0.000 1.111 253 R CA 1.361 57.447 56.100 -0.023 0.000 0.976 253 R CB -1.470 28.816 30.300 -0.022 0.000 0.870 253 R HN 0.295 nan 8.270 nan 0.000 0.445 254 G N 2.071 110.861 108.800 -0.016 0.000 2.404 254 G HA2 -0.171 3.792 3.960 0.005 0.000 0.215 254 G HA3 -0.171 3.792 3.960 0.005 0.000 0.215 254 G C 1.559 176.466 174.900 0.012 0.000 1.174 254 G CA 0.582 45.678 45.100 -0.007 0.000 0.780 254 G HN 0.165 nan 8.290 nan 0.000 0.537 255 L N -0.011 121.227 121.223 0.025 0.000 2.046 255 L HA -0.070 4.274 4.340 0.005 0.000 0.208 255 L C 2.980 179.852 176.870 0.004 0.000 1.077 255 L CA 1.338 56.199 54.840 0.034 0.000 0.747 255 L CB -0.282 41.811 42.059 0.057 0.000 0.896 255 L HN 0.174 nan 8.230 nan 0.000 0.432 256 K N -0.758 119.631 120.400 -0.018 0.000 2.097 256 K HA -0.126 4.197 4.320 0.005 0.000 0.206 256 K C 2.056 178.609 176.600 -0.079 0.000 1.049 256 K CA 1.707 57.961 56.287 -0.055 0.000 0.933 256 K CB -0.225 32.236 32.500 -0.065 0.000 0.717 256 K HN 0.295 nan 8.250 nan 0.000 0.442 257 T N 0.920 115.420 114.554 -0.089 0.000 2.777 257 T HA -0.090 4.263 4.350 0.005 0.000 0.266 257 T C 2.009 176.585 174.700 -0.206 0.000 1.040 257 T CA 1.008 62.993 62.100 -0.191 0.000 1.141 257 T CB -0.114 68.692 68.868 -0.105 0.000 0.868 257 T HN -0.058 nan 8.240 nan 0.000 0.444 258 V N 1.546 121.451 119.914 -0.015 0.000 2.295 258 V HA -0.104 4.019 4.120 0.005 0.000 0.246 258 V C 2.456 178.564 176.094 0.023 0.000 1.049 258 V CA 1.466 63.818 62.300 0.086 0.000 1.024 258 V CB -0.635 31.251 31.823 0.104 0.000 0.648 258 V HN 0.432 nan 8.190 nan 0.000 0.447 259 L N -0.501 120.701 121.223 -0.036 0.000 2.191 259 L HA -0.199 4.144 4.340 0.005 0.000 0.212 259 L C 2.523 179.319 176.870 -0.124 0.000 1.103 259 L CA 1.695 56.465 54.840 -0.117 0.000 0.769 259 L CB -0.703 41.284 42.059 -0.121 0.000 0.908 259 L HN 0.492 nan 8.230 nan 0.000 0.438 260 H N -0.881 118.057 119.070 -0.220 0.000 2.363 260 H HA -0.177 4.382 4.556 0.005 0.000 0.301 260 H C 1.889 177.126 175.328 -0.152 0.000 1.074 260 H CA 1.695 57.599 56.048 -0.240 0.000 1.354 260 H CB -0.075 29.469 29.762 -0.363 0.000 1.397 260 H HN 0.197 nan 8.280 nan 0.000 0.516 261 Y N -0.163 120.057 120.300 -0.132 0.000 2.497 261 Y HA -0.037 4.516 4.550 0.006 0.000 0.292 261 Y C 1.998 177.811 175.900 -0.145 0.000 1.137 261 Y CA 0.759 58.759 58.100 -0.167 0.000 1.285 261 Y CB -0.374 38.065 38.460 -0.034 0.000 0.991 261 Y HN 0.320 nan 8.280 nan 0.000 0.556 262 M N -0.657 118.934 119.600 -0.015 0.000 2.561 262 M HA 0.001 4.484 4.480 0.005 0.000 0.238 262 M C -0.203 176.012 176.300 -0.141 0.000 1.131 262 M CA 0.607 55.865 55.300 -0.070 0.000 1.046 262 M CB 0.175 32.690 32.600 -0.143 0.000 1.532 262 M HN 0.033 nan 8.290 nan 0.000 0.497 263 D N -0.693 119.610 120.400 -0.162 0.000 2.981 263 D HA -0.144 4.499 4.640 0.005 0.000 0.223 263 D C 0.754 176.963 176.300 -0.151 0.000 1.151 263 D CA 0.401 54.309 54.000 -0.154 0.000 0.827 263 D CB -1.372 39.369 40.800 -0.098 0.000 1.101 263 D HN 0.224 nan 8.370 nan 0.000 0.426 264 V N -0.901 118.886 119.914 -0.212 0.000 2.672 264 V HA 0.017 4.140 4.120 0.005 0.000 0.242 264 V C 1.225 177.243 176.094 -0.127 0.000 1.059 264 V CA 0.651 62.813 62.300 -0.229 0.000 1.081 264 V CB 0.665 32.211 31.823 -0.462 0.000 0.752 264 V HN 0.072 nan 8.190 nan 0.000 0.472 265 V N 0.736 120.594 119.914 -0.093 0.000 2.370 265 V HA 0.272 4.395 4.120 0.005 0.000 0.283 265 V C 1.196 177.343 176.094 0.088 0.000 1.023 265 V CA 0.157 62.438 62.300 -0.032 0.000 0.857 265 V CB 1.259 33.049 31.823 -0.055 0.000 0.985 265 V HN 0.328 nan 8.190 nan 0.000 0.443 266 S N 3.664 119.398 115.700 0.057 0.000 2.356 266 S HA -0.037 4.437 4.470 0.005 0.000 0.223 266 S C 0.595 175.232 174.600 0.060 0.000 1.032 266 S CA 1.049 59.312 58.200 0.104 0.000 1.005 266 S CB 0.115 63.340 63.200 0.040 0.000 0.867 266 S HN 0.556 nan 8.310 nan 0.000 0.449 267 V N 3.119 123.002 119.914 -0.052 0.000 2.482 267 V HA 0.298 4.421 4.120 0.005 0.000 0.295 267 V C -2.197 173.798 176.094 -0.165 0.000 1.026 267 V CA -1.583 60.619 62.300 -0.163 0.000 0.856 267 V CB 1.919 33.706 31.823 -0.060 0.000 1.001 267 V HN 0.126 nan 8.190 nan 0.000 0.424 268 P HA 0.149 nan 4.420 nan 0.000 0.259 268 P C -0.080 177.172 177.300 -0.080 0.000 1.480 268 P CA 0.086 63.077 63.100 -0.182 0.000 0.842 268 P CB 0.232 31.769 31.700 -0.271 0.000 1.513 269 L N -0.276 120.936 121.223 -0.019 0.000 2.375 269 L HA 0.326 4.669 4.340 0.005 0.000 0.271 269 L C 0.763 177.729 176.870 0.160 0.000 1.107 269 L CA -0.657 54.217 54.840 0.056 0.000 0.806 269 L CB 0.909 43.005 42.059 0.061 0.000 1.146 269 L HN -0.000 nan 8.230 nan 0.000 0.447 270 C N 1.102 120.495 119.300 0.154 0.000 2.401 270 C HA 0.479 4.942 4.460 0.005 0.000 0.356 270 C C 0.587 175.714 174.990 0.229 0.000 1.192 270 C CA -0.822 58.330 59.018 0.223 0.000 2.028 270 C CB 1.659 29.409 27.740 0.017 0.000 2.344 270 C HN 0.745 nan 8.230 nan 0.000 0.525 271 R N 1.322 121.955 120.500 0.221 0.000 2.539 271 R HA 0.220 4.564 4.340 0.005 0.000 0.275 271 R C -0.046 176.366 176.300 0.187 0.000 1.077 271 R CA -0.382 55.739 56.100 0.034 0.000 1.097 271 R CB 0.507 30.706 30.300 -0.169 0.000 1.018 271 R HN 0.539 nan 8.270 nan 0.000 0.483 272 K N 2.970 123.409 120.400 0.065 0.000 2.414 272 K HA 0.024 4.347 4.320 0.005 0.000 0.272 272 K C -1.385 175.217 176.600 0.003 0.000 0.993 272 K CA -0.987 55.329 56.287 0.048 0.000 0.964 272 K CB 0.408 32.912 32.500 0.007 0.000 0.925 272 K HN 0.495 nan 8.250 nan 0.000 0.487 273 P HA -0.031 nan 4.420 nan 0.000 0.242 273 P C -0.168 177.092 177.300 -0.066 0.000 1.197 273 P CA 0.199 63.247 63.100 -0.087 0.000 0.765 273 P CB 0.136 31.757 31.700 -0.132 0.000 0.936 274 F N 1.462 121.439 119.950 0.045 0.000 2.538 274 F HA 0.321 4.851 4.527 0.005 0.000 0.371 274 F C 1.826 177.651 175.800 0.042 0.000 1.087 274 F CA 0.444 58.477 58.000 0.055 0.000 1.250 274 F CB 0.164 39.223 39.000 0.099 0.000 1.110 274 F HN -0.086 nan 8.300 nan 0.000 0.570 275 G N 3.616 112.557 108.800 0.235 0.000 2.535 275 G HA2 0.592 4.555 3.960 0.005 0.000 0.303 275 G HA3 0.592 4.555 3.960 0.005 0.000 0.303 275 G C -2.586 172.393 174.900 0.133 0.000 1.237 275 G CA -1.281 43.904 45.100 0.142 0.000 0.986 275 G HN 0.423 nan 8.290 nan 0.000 0.494 276 P HA 0.275 nan 4.420 nan 0.000 0.276 276 P C -0.270 177.083 177.300 0.088 0.000 1.261 276 P CA -0.396 62.748 63.100 0.075 0.000 0.800 276 P CB 1.168 32.901 31.700 0.054 0.000 1.066 277 V N 1.522 121.486 119.914 0.084 0.000 2.637 277 V HA 0.014 4.137 4.120 0.005 0.000 0.296 277 V C 1.008 177.187 176.094 0.142 0.000 1.046 277 V CA 0.052 62.429 62.300 0.128 0.000 1.066 277 V CB 0.148 32.045 31.823 0.124 0.000 0.968 277 V HN 0.602 nan 8.190 nan 0.000 0.483 278 D N 3.668 124.187 120.400 0.199 0.000 2.417 278 D HA 0.006 4.649 4.640 0.005 0.000 0.250 278 D C 1.211 177.542 176.300 0.051 0.000 1.166 278 D CA 0.124 54.178 54.000 0.090 0.000 0.881 278 D CB 0.991 41.803 40.800 0.020 0.000 1.164 278 D HN 0.664 nan 8.370 nan 0.000 0.467 279 E N 2.814 123.025 120.200 0.018 0.000 2.333 279 E HA -0.235 4.118 4.350 0.005 0.000 0.200 279 E C 1.694 178.280 176.600 -0.024 0.000 1.010 279 E CA 0.755 57.170 56.400 0.025 0.000 0.841 279 E CB 0.046 29.758 29.700 0.020 0.000 0.757 279 E HN 0.607 nan 8.360 nan 0.000 0.508 280 K N 0.076 120.385 120.400 -0.152 0.000 2.362 280 K HA -0.144 4.179 4.320 0.005 0.000 0.200 280 K C 0.965 177.443 176.600 -0.203 0.000 1.046 280 K CA 1.134 57.283 56.287 -0.229 0.000 0.952 280 K CB -0.088 32.190 32.500 -0.370 0.000 0.753 280 K HN 0.136 nan 8.250 nan 0.000 0.466 281 Y N 1.243 121.571 120.300 0.047 0.000 2.462 281 Y HA 0.225 4.778 4.550 0.005 0.000 0.261 281 Y C 1.750 177.695 175.900 0.075 0.000 1.146 281 Y CA -0.422 57.710 58.100 0.054 0.000 1.283 281 Y CB -0.014 38.478 38.460 0.054 0.000 1.090 281 Y HN -0.085 nan 8.280 nan 0.000 0.526 282 L N 0.302 121.648 121.223 0.205 0.000 2.042 282 L HA -0.161 4.182 4.340 0.005 0.000 0.210 282 L C -0.411 176.529 176.870 0.116 0.000 1.076 282 L CA 1.290 56.247 54.840 0.196 0.000 0.749 282 L CB -1.708 40.454 42.059 0.171 0.000 0.893 282 L HN 0.152 nan 8.230 nan 0.000 0.432 283 P HA -0.183 nan 4.420 nan 0.000 0.215 283 P C 1.324 178.653 177.300 0.048 0.000 1.157 283 P CA 1.377 64.497 63.100 0.033 0.000 0.868 283 P CB 0.067 31.785 31.700 0.030 0.000 0.788 284 E N -0.822 119.435 120.200 0.096 0.000 2.106 284 E HA -0.103 4.251 4.350 0.005 0.000 0.192 284 E C 2.004 178.664 176.600 0.101 0.000 0.984 284 E CA 0.801 57.259 56.400 0.096 0.000 0.806 284 E CB -0.553 29.222 29.700 0.125 0.000 0.750 284 E HN 0.226 nan 8.360 nan 0.000 0.458 285 L N 0.837 122.147 121.223 0.145 0.000 2.093 285 L HA -0.157 4.186 4.340 0.005 0.000 0.208 285 L C 2.356 179.340 176.870 0.191 0.000 1.085 285 L CA 1.086 56.040 54.840 0.190 0.000 0.755 285 L CB -0.222 42.000 42.059 0.271 0.000 0.904 285 L HN 0.023 nan 8.230 nan 0.000 0.435 286 K N 0.075 120.505 120.400 0.051 0.000 2.057 286 K HA -0.114 4.209 4.320 0.005 0.000 0.206 286 K C 2.250 178.815 176.600 -0.058 0.000 1.050 286 K CA 1.307 57.479 56.287 -0.191 0.000 0.935 286 K CB -0.217 32.044 32.500 -0.397 0.000 0.715 286 K HN 0.260 nan 8.250 nan 0.000 0.439 287 A N 1.410 124.222 122.820 -0.013 0.000 1.933 287 A HA -0.156 4.167 4.320 0.005 0.000 0.218 287 A C 2.072 179.681 177.584 0.042 0.000 1.175 287 A CA 1.143 53.185 52.037 0.009 0.000 0.628 287 A CB -0.462 18.549 19.000 0.018 0.000 0.814 287 A HN 0.247 nan 8.150 nan 0.000 0.444 288 L N -0.280 120.984 121.223 0.067 0.000 2.056 288 L HA -0.014 4.329 4.340 0.005 0.000 0.207 288 L C 2.609 179.545 176.870 0.111 0.000 1.078 288 L CA 2.150 57.041 54.840 0.086 0.000 0.749 288 L CB -0.818 41.294 42.059 0.090 0.000 0.901 288 L HN 0.322 nan 8.230 nan 0.000 0.433 289 A N -0.860 122.036 122.820 0.127 0.000 1.902 289 A HA -0.274 4.049 4.320 0.005 0.000 0.217 289 A C 2.272 179.925 177.584 0.114 0.000 1.181 289 A CA 1.745 53.871 52.037 0.149 0.000 0.623 289 A CB -0.758 18.363 19.000 0.201 0.000 0.818 289 A HN 0.592 nan 8.150 nan 0.000 0.443 290 Q N -0.153 119.688 119.800 0.068 0.000 2.061 290 Q HA -0.241 4.103 4.340 0.005 0.000 0.204 290 Q C 2.224 178.262 176.000 0.064 0.000 0.984 290 Q CA 2.448 58.279 55.803 0.046 0.000 0.846 290 Q CB -0.488 28.257 28.738 0.012 0.000 0.902 290 Q HN 0.742 nan 8.270 nan 0.000 0.421 291 Q N -0.436 119.408 119.800 0.073 0.000 2.061 291 Q HA -0.170 4.173 4.340 0.005 0.000 0.204 291 Q C 2.077 178.154 176.000 0.127 0.000 0.984 291 Q CA 1.748 57.600 55.803 0.083 0.000 0.846 291 Q CB -0.188 28.598 28.738 0.079 0.000 0.902 291 Q HN 0.545 nan 8.270 nan 0.000 0.421 292 L N -0.091 121.239 121.223 0.179 0.000 2.141 292 L HA -0.172 4.171 4.340 0.005 0.000 0.209 292 L C 2.610 179.631 176.870 0.253 0.000 1.094 292 L CA 0.804 55.827 54.840 0.305 0.000 0.763 292 L CB -0.288 41.982 42.059 0.352 0.000 0.908 292 L HN 0.351 nan 8.230 nan 0.000 0.437 293 M N -1.150 118.550 119.600 0.166 0.000 2.200 293 M HA -0.155 4.328 4.480 0.005 0.000 0.265 293 M C 2.319 178.637 176.300 0.029 0.000 1.066 293 M CA 1.329 56.693 55.300 0.106 0.000 1.127 293 M CB -0.196 32.459 32.600 0.091 0.000 1.379 293 M HN 0.240 nan 8.290 nan 0.000 0.420 294 Q N 0.134 119.953 119.800 0.033 0.000 2.083 294 Q HA -0.146 4.197 4.340 0.005 0.000 0.198 294 Q C 1.738 177.720 176.000 -0.030 0.000 0.969 294 Q CA 1.348 57.151 55.803 0.001 0.000 0.838 294 Q CB -0.515 28.232 28.738 0.014 0.000 0.900 294 Q HN 0.610 nan 8.270 nan 0.000 0.436 295 E N 0.515 120.716 120.200 0.000 0.000 2.058 295 E HA -0.142 4.212 4.350 0.005 0.000 0.194 295 E C 0.748 177.213 176.600 -0.225 0.000 0.997 295 E CA 0.815 57.200 56.400 -0.025 0.000 0.801 295 E CB 0.389 30.176 29.700 0.144 0.000 0.746 295 E HN 0.059 nan 8.360 nan 0.000 0.450 296 R N 0.000 120.250 120.500 -0.416 0.000 2.786 296 R HA 0.000 4.343 4.340 0.005 0.000 0.208 296 R CA 0.000 55.679 56.100 -0.702 0.000 0.921 296 R CB 0.000 29.567 30.300 -1.221 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535