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 1hl2_1_D DATA FIRST_RESID 3 DATA SEQUENCE TNLRGVMAAL LTPFDQQQAL DKASLRRLVQ FNIQQGIDGL YVGGSTGEAF DATA SEQUENCE VQSLSEREQV LEIVAEEAKG KIKLIAHVGC VSTAESQQLA ASAKRYGFDA DATA SEQUENCE VSAVTPFYYP FSFEEHCDHY RAIIDSADGL PMVVYNIPAR SGVKLTLDQI DATA SEQUENCE NTLVTLPGVG ALKQTSGDLY QMEQIRREHP DLVLYNGYDE IFASGLLAGA DATA SEQUENCE DGGIGSTYNI MGWRYQGIVK ALKEGDIQTA QKLQTECNKV IDLLIKTGVF DATA SEQUENCE RGLKTVLHYM DVVSVPLCRK PFGPVDEKYL PELKALAQQL MQERG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.725 174.700 0.042 0.000 1.109 3 T CA 0.000 62.122 62.100 0.036 0.000 1.349 3 T CB 0.000 68.894 68.868 0.044 0.000 0.612 4 N N 2.429 121.154 118.700 0.042 0.000 2.401 4 N HA 0.291 4.972 4.740 -0.098 0.000 0.255 4 N C 0.608 176.159 175.510 0.069 0.000 1.110 4 N CA -0.489 52.588 53.050 0.044 0.000 0.949 4 N CB 0.236 38.745 38.487 0.037 0.000 1.110 4 N HN 0.606 nan 8.380 nan 0.000 0.490 5 L N 2.109 123.380 121.223 0.081 0.000 2.592 5 L HA 0.247 4.529 4.340 -0.098 0.000 0.227 5 L C 0.825 177.797 176.870 0.170 0.000 1.127 5 L CA -0.103 54.826 54.840 0.149 0.000 0.884 5 L CB -0.164 42.004 42.059 0.182 0.000 1.065 5 L HN 0.412 nan 8.230 nan 0.000 0.457 6 R N 0.692 121.236 120.500 0.073 0.000 2.594 6 R HA 0.496 4.777 4.340 -0.098 0.000 0.272 6 R C 0.412 176.798 176.300 0.143 0.000 1.074 6 R CA 0.568 56.696 56.100 0.046 0.000 1.105 6 R CB 0.643 30.942 30.300 -0.001 0.000 1.008 6 R HN 0.186 nan 8.270 nan 0.000 0.472 7 G N 0.024 108.945 108.800 0.200 0.000 2.340 7 G HA2 -0.019 3.882 3.960 -0.098 0.000 0.282 7 G HA3 -0.019 3.882 3.960 -0.098 0.000 0.282 7 G C -1.668 173.411 174.900 0.297 0.000 1.312 7 G CA -1.022 44.208 45.100 0.216 0.000 0.942 7 G HN 0.397 nan 8.290 nan 0.000 0.495 8 V N 2.043 122.083 119.914 0.210 0.000 2.328 8 V HA 0.634 4.696 4.120 -0.098 0.000 0.278 8 V C 0.144 176.342 176.094 0.173 0.000 1.021 8 V CA -0.312 62.094 62.300 0.176 0.000 0.838 8 V CB 1.075 32.886 31.823 -0.020 0.000 0.999 8 V HN 0.614 nan 8.190 nan 0.000 0.447 9 M N 4.366 124.101 119.600 0.226 0.000 2.190 9 M HA 0.619 5.040 4.480 -0.098 0.000 0.312 9 M C -0.057 176.289 176.300 0.077 0.000 0.990 9 M CA -0.499 54.864 55.300 0.106 0.000 0.927 9 M CB 1.742 34.317 32.600 -0.042 0.000 1.571 9 M HN 0.561 nan 8.290 nan 0.000 0.427 10 A N 2.705 125.576 122.820 0.086 0.000 2.401 10 A HA 0.679 4.940 4.320 -0.098 0.000 0.259 10 A C 0.444 177.954 177.584 -0.124 0.000 1.103 10 A CA -0.457 51.557 52.037 -0.039 0.000 0.789 10 A CB 0.248 19.280 19.000 0.053 0.000 1.035 10 A HN 0.944 nan 8.150 nan 0.000 0.491 11 A N 2.983 125.641 122.820 -0.269 0.000 2.437 11 A HA 0.476 4.738 4.320 -0.098 0.000 0.303 11 A C 0.067 177.571 177.584 -0.133 0.000 1.324 11 A CA -0.364 51.567 52.037 -0.178 0.000 0.983 11 A CB -0.568 18.245 19.000 -0.312 0.000 1.142 11 A HN 1.097 nan 8.150 nan 0.000 0.541 12 L N 3.307 124.491 121.223 -0.065 0.000 2.499 12 L HA 0.231 4.513 4.340 -0.098 0.000 0.273 12 L C 0.013 176.793 176.870 -0.151 0.000 1.195 12 L CA 0.518 55.311 54.840 -0.079 0.000 0.882 12 L CB 0.172 42.208 42.059 -0.039 0.000 1.133 12 L HN 0.615 nan 8.230 nan 0.000 0.483 13 L N 3.876 124.997 121.223 -0.169 0.000 2.439 13 L HA 0.376 4.658 4.340 -0.098 0.000 0.261 13 L C 0.382 177.096 176.870 -0.259 0.000 1.153 13 L CA -0.315 54.374 54.840 -0.252 0.000 0.808 13 L CB 0.800 42.729 42.059 -0.215 0.000 1.126 13 L HN 0.570 nan 8.230 nan 0.000 0.460 14 T N 2.109 116.444 114.554 -0.365 0.000 2.788 14 T HA 0.353 4.644 4.350 -0.098 0.000 0.296 14 T C -2.476 171.752 174.700 -0.787 0.000 1.009 14 T CA -1.229 60.576 62.100 -0.493 0.000 0.949 14 T CB 1.274 69.842 68.868 -0.499 0.000 0.946 14 T HN 0.239 nan 8.240 nan 0.000 0.453 15 P HA 0.403 nan 4.420 nan 0.000 0.276 15 P C -0.897 176.051 177.300 -0.585 0.000 1.230 15 P CA -0.380 62.448 63.100 -0.455 0.000 0.776 15 P CB 0.395 31.963 31.700 -0.220 0.000 0.888 16 F N 1.161 121.092 119.950 -0.031 0.000 2.538 16 F HA 0.346 4.814 4.527 -0.098 0.000 0.325 16 F C 0.886 176.670 175.800 -0.026 0.000 1.066 16 F CA -0.695 57.292 58.000 -0.021 0.000 0.946 16 F CB 0.860 39.855 39.000 -0.009 0.000 1.199 16 F HN 0.277 nan 8.300 nan 0.000 0.473 17 D N -0.105 120.410 120.400 0.192 0.000 2.478 17 D HA 0.156 4.737 4.640 -0.098 0.000 0.269 17 D C 0.938 177.280 176.300 0.071 0.000 1.232 17 D CA -0.387 53.666 54.000 0.088 0.000 1.059 17 D CB 0.280 41.116 40.800 0.060 0.000 1.104 17 D HN 0.417 nan 8.370 nan 0.000 0.566 18 Q N -1.249 118.570 119.800 0.031 0.000 2.234 18 Q HA -0.192 4.089 4.340 -0.098 0.000 0.206 18 Q C 1.300 177.309 176.000 0.015 0.000 0.980 18 Q CA 1.842 57.654 55.803 0.015 0.000 0.869 18 Q CB -0.182 28.557 28.738 0.003 0.000 0.912 18 Q HN 0.487 nan 8.270 nan 0.000 0.436 19 Q N -0.341 119.471 119.800 0.020 0.000 2.320 19 Q HA 0.163 4.444 4.340 -0.098 0.000 0.201 19 Q C -0.373 175.624 176.000 -0.005 0.000 0.910 19 Q CA 0.221 56.028 55.803 0.007 0.000 0.946 19 Q CB 0.600 29.343 28.738 0.009 0.000 1.062 19 Q HN 0.271 nan 8.270 nan 0.000 0.503 20 Q N -2.471 117.334 119.800 0.007 0.000 2.424 20 Q HA -0.221 4.060 4.340 -0.098 0.000 0.234 20 Q C -0.254 175.714 176.000 -0.054 0.000 0.748 20 Q CA 0.826 56.589 55.803 -0.067 0.000 1.286 20 Q CB -2.155 26.486 28.738 -0.162 0.000 1.494 20 Q HN 0.441 nan 8.270 nan 0.000 0.683 21 A N 0.625 123.487 122.820 0.069 0.000 2.257 21 A HA 0.599 4.860 4.320 -0.098 0.000 0.289 21 A C 0.208 177.960 177.584 0.280 0.000 1.095 21 A CA -0.422 51.683 52.037 0.114 0.000 0.836 21 A CB 0.446 19.488 19.000 0.070 0.000 1.111 21 A HN 0.263 nan 8.150 nan 0.000 0.497 22 L N 0.490 121.867 121.223 0.257 0.000 2.499 22 L HA 0.192 4.474 4.340 -0.098 0.000 0.273 22 L C -0.153 176.772 176.870 0.090 0.000 1.195 22 L CA 0.331 55.294 54.840 0.204 0.000 0.882 22 L CB 0.271 42.393 42.059 0.105 0.000 1.133 22 L HN 0.622 nan 8.230 nan 0.000 0.483 23 D N 4.119 124.533 120.400 0.024 0.000 2.500 23 D HA 0.129 4.710 4.640 -0.098 0.000 0.219 23 D C 0.785 177.065 176.300 -0.033 0.000 1.137 23 D CA -0.127 53.873 54.000 -0.000 0.000 0.946 23 D CB 0.586 41.379 40.800 -0.013 0.000 1.022 23 D HN 0.635 nan 8.370 nan 0.000 0.518 24 K N 1.697 122.086 120.400 -0.018 0.000 2.063 24 K HA -0.167 4.095 4.320 -0.098 0.000 0.208 24 K C 1.892 178.475 176.600 -0.029 0.000 1.048 24 K CA 1.436 57.706 56.287 -0.028 0.000 0.928 24 K CB 0.025 32.514 32.500 -0.019 0.000 0.713 24 K HN 0.387 nan 8.250 nan 0.000 0.442 25 A N 1.191 124.000 122.820 -0.020 0.000 1.883 25 A HA -0.186 4.076 4.320 -0.098 0.000 0.217 25 A C 2.263 179.834 177.584 -0.021 0.000 1.186 25 A CA 2.031 54.058 52.037 -0.016 0.000 0.624 25 A CB -0.620 18.375 19.000 -0.009 0.000 0.822 25 A HN 0.196 nan 8.150 nan 0.000 0.444 26 S N -0.721 114.961 115.700 -0.029 0.000 2.402 26 S HA -0.100 4.312 4.470 -0.098 0.000 0.229 26 S C 1.827 176.398 174.600 -0.049 0.000 1.021 26 S CA 1.240 59.417 58.200 -0.038 0.000 0.974 26 S CB -0.372 62.799 63.200 -0.048 0.000 0.800 26 S HN 0.511 nan 8.310 nan 0.000 0.484 27 L N 2.254 123.439 121.223 -0.063 0.000 2.046 27 L HA -0.041 4.241 4.340 -0.098 0.000 0.208 27 L C 2.125 178.974 176.870 -0.035 0.000 1.077 27 L CA 1.721 56.520 54.840 -0.068 0.000 0.747 27 L CB -0.466 41.544 42.059 -0.082 0.000 0.896 27 L HN 0.114 nan 8.230 nan 0.000 0.432 28 R N -0.795 119.688 120.500 -0.027 0.000 2.081 28 R HA -0.103 4.178 4.340 -0.098 0.000 0.235 28 R C 2.365 178.669 176.300 0.007 0.000 1.131 28 R CA 1.632 57.724 56.100 -0.014 0.000 0.960 28 R CB -0.383 29.907 30.300 -0.016 0.000 0.856 28 R HN 0.390 nan 8.270 nan 0.000 0.436 29 R N 0.345 120.850 120.500 0.009 0.000 2.115 29 R HA -0.093 4.188 4.340 -0.098 0.000 0.230 29 R C 2.257 178.602 176.300 0.075 0.000 1.111 29 R CA 0.877 56.997 56.100 0.033 0.000 0.976 29 R CB -0.341 29.966 30.300 0.012 0.000 0.870 29 R HN 0.126 nan 8.270 nan 0.000 0.445 30 L N 0.654 121.906 121.223 0.048 0.000 2.093 30 L HA -0.101 4.181 4.340 -0.098 0.000 0.208 30 L C 2.006 178.953 176.870 0.129 0.000 1.085 30 L CA 1.435 56.332 54.840 0.096 0.000 0.755 30 L CB -0.220 41.853 42.059 0.024 0.000 0.904 30 L HN -0.135 nan 8.230 nan 0.000 0.435 31 V N -0.281 119.670 119.914 0.061 0.000 2.295 31 V HA -0.289 3.773 4.120 -0.098 0.000 0.246 31 V C 2.698 178.827 176.094 0.058 0.000 1.049 31 V CA 1.790 64.116 62.300 0.044 0.000 1.024 31 V CB -0.708 31.119 31.823 0.006 0.000 0.648 31 V HN 0.518 nan 8.190 nan 0.000 0.447 32 Q N -1.075 118.766 119.800 0.067 0.000 2.124 32 Q HA -0.183 4.098 4.340 -0.098 0.000 0.202 32 Q C 2.081 178.142 176.000 0.102 0.000 0.977 32 Q CA 1.718 57.559 55.803 0.065 0.000 0.850 32 Q CB -0.610 28.163 28.738 0.059 0.000 0.901 32 Q HN 0.672 nan 8.270 nan 0.000 0.429 33 F N 2.278 122.239 119.950 0.018 0.000 2.134 33 F HA -0.170 4.298 4.527 -0.098 0.000 0.299 33 F C 1.829 177.668 175.800 0.064 0.000 1.097 33 F CA 1.227 59.251 58.000 0.040 0.000 1.264 33 F CB -0.261 38.767 39.000 0.046 0.000 1.001 33 F HN 0.093 nan 8.300 nan 0.000 0.479 34 N N 0.841 119.558 118.700 0.028 0.000 2.120 34 N HA -0.180 4.501 4.740 -0.098 0.000 0.188 34 N C 2.119 177.585 175.510 -0.072 0.000 1.024 34 N CA 1.906 54.928 53.050 -0.047 0.000 0.852 34 N CB -0.350 38.167 38.487 0.050 0.000 1.003 34 N HN 0.364 nan 8.380 nan 0.000 0.424 35 I N 1.605 122.152 120.570 -0.037 0.000 2.226 35 I HA -0.269 3.842 4.170 -0.098 0.000 0.245 35 I C 2.130 178.209 176.117 -0.064 0.000 1.100 35 I CA 1.170 62.449 61.300 -0.035 0.000 1.374 35 I CB -0.237 37.751 38.000 -0.020 0.000 1.057 35 I HN 0.131 nan 8.210 nan 0.000 0.413 36 Q N 0.421 120.161 119.800 -0.101 0.000 2.364 36 Q HA -0.214 4.067 4.340 -0.098 0.000 0.207 36 Q C 1.738 177.638 176.000 -0.167 0.000 0.970 36 Q CA 0.987 56.715 55.803 -0.125 0.000 0.888 36 Q CB -0.033 28.634 28.738 -0.119 0.000 0.951 36 Q HN 0.665 nan 8.270 nan 0.000 0.469 37 Q N -1.188 118.495 119.800 -0.195 0.000 2.320 37 Q HA 0.193 4.474 4.340 -0.098 0.000 0.201 37 Q C 0.689 176.695 176.000 0.010 0.000 0.910 37 Q CA 0.437 56.189 55.803 -0.084 0.000 0.946 37 Q CB 0.512 29.277 28.738 0.045 0.000 1.062 37 Q HN 0.248 nan 8.270 nan 0.000 0.503 38 G N 1.481 110.269 108.800 -0.021 0.000 2.137 38 G HA2 -0.279 3.622 3.960 -0.098 0.000 0.237 38 G HA3 -0.279 3.622 3.960 -0.098 0.000 0.237 38 G C -0.041 174.871 174.900 0.019 0.000 1.002 38 G CA 0.008 45.110 45.100 0.004 0.000 0.702 38 G HN 0.413 nan 8.290 nan 0.000 0.515 39 I N 0.884 121.463 120.570 0.014 0.000 2.813 39 I HA 0.213 4.324 4.170 -0.098 0.000 0.287 39 I C 1.296 177.433 176.117 0.033 0.000 1.196 39 I CA 0.014 61.330 61.300 0.026 0.000 1.421 39 I CB 0.622 38.642 38.000 0.032 0.000 1.365 39 I HN 0.157 nan 8.210 nan 0.000 0.591 40 D N 4.505 124.936 120.400 0.052 0.000 2.234 40 D HA 0.151 4.733 4.640 -0.098 0.000 0.205 40 D C 0.586 176.920 176.300 0.057 0.000 0.962 40 D CA 1.062 55.098 54.000 0.060 0.000 0.855 40 D CB 0.246 41.099 40.800 0.089 0.000 0.951 40 D HN 0.673 nan 8.370 nan 0.000 0.500 41 G N -0.767 108.069 108.800 0.060 0.000 2.488 41 G HA2 0.527 4.429 3.960 -0.098 0.000 0.301 41 G HA3 0.527 4.429 3.960 -0.098 0.000 0.301 41 G C -1.937 172.993 174.900 0.050 0.000 1.339 41 G CA -0.778 44.351 45.100 0.049 0.000 0.803 41 G HN 0.024 nan 8.290 nan 0.000 0.482 42 L N -0.042 121.210 121.223 0.047 0.000 2.381 42 L HA 0.520 4.801 4.340 -0.098 0.000 0.268 42 L C -1.440 175.494 176.870 0.108 0.000 0.997 42 L CA -0.975 53.900 54.840 0.059 0.000 0.818 42 L CB 2.632 44.714 42.059 0.038 0.000 1.310 42 L HN 0.638 nan 8.230 nan 0.000 0.416 43 Y N 3.016 123.275 120.300 -0.069 0.000 2.369 43 Y HA 0.582 5.073 4.550 -0.097 0.000 0.337 43 Y C -0.730 175.138 175.900 -0.052 0.000 0.961 43 Y CA -0.629 57.420 58.100 -0.086 0.000 1.186 43 Y CB 1.233 39.558 38.460 -0.225 0.000 1.139 43 Y HN 0.219 nan 8.280 nan 0.000 0.494 44 V N 5.324 125.149 119.914 -0.147 0.000 2.483 44 V HA 0.568 4.629 4.120 -0.098 0.000 0.295 44 V C 0.708 176.699 176.094 -0.171 0.000 1.035 44 V CA -0.254 61.996 62.300 -0.083 0.000 0.896 44 V CB 1.161 33.034 31.823 0.084 0.000 0.986 44 V HN 1.038 nan 8.190 nan 0.000 0.447 45 G N 3.127 111.859 108.800 -0.112 0.000 2.176 45 G HA2 -0.133 3.768 3.960 -0.098 0.000 0.252 45 G HA3 -0.133 3.768 3.960 -0.098 0.000 0.252 45 G C 0.475 175.355 174.900 -0.033 0.000 1.024 45 G CA 0.198 45.241 45.100 -0.095 0.000 0.755 45 G HN 1.336 nan 8.290 nan 0.000 0.507 46 G N -0.728 108.030 108.800 -0.069 0.000 2.509 46 G HA2 0.565 4.467 3.960 -0.098 0.000 0.269 46 G HA3 0.565 4.467 3.960 -0.098 0.000 0.269 46 G C 1.314 176.111 174.900 -0.171 0.000 1.416 46 G CA 0.886 45.923 45.100 -0.104 0.000 1.052 46 G HN 0.614 nan 8.290 nan 0.000 0.542 47 S N -0.709 114.970 115.700 -0.035 0.000 2.365 47 S HA -0.166 4.245 4.470 -0.098 0.000 0.225 47 S C 2.531 177.088 174.600 -0.071 0.000 1.039 47 S CA 2.046 60.311 58.200 0.108 0.000 1.033 47 S CB -0.558 62.842 63.200 0.333 0.000 0.887 47 S HN 0.606 nan 8.310 nan 0.000 0.447 48 T N 1.337 115.757 114.554 -0.223 0.000 2.833 48 T HA -0.043 4.249 4.350 -0.098 0.000 0.269 48 T C 1.782 176.028 174.700 -0.757 0.000 1.054 48 T CA 1.247 62.892 62.100 -0.758 0.000 1.135 48 T CB -0.552 68.073 68.868 -0.405 0.000 0.869 48 T HN 0.556 nan 8.240 nan 0.000 0.466 49 G N 0.455 109.027 108.800 -0.381 0.000 2.956 49 G HA2 0.082 3.984 3.960 -0.098 0.000 0.207 49 G HA3 0.082 3.984 3.960 -0.098 0.000 0.207 49 G C 0.195 174.968 174.900 -0.212 0.000 1.162 49 G CA -0.095 44.832 45.100 -0.288 0.000 0.796 49 G HN 0.596 nan 8.290 nan 0.000 0.527 50 E N -1.583 118.494 120.200 -0.205 0.000 2.476 50 E HA -0.302 3.990 4.350 -0.098 0.000 0.251 50 E C 1.728 178.341 176.600 0.021 0.000 1.130 50 E CA 0.034 56.462 56.400 0.048 0.000 0.736 50 E CB -1.383 28.465 29.700 0.246 0.000 1.298 50 E HN 0.520 nan 8.360 nan 0.000 0.400 51 A N -0.159 122.534 122.820 -0.212 0.000 1.940 51 A HA -0.157 4.104 4.320 -0.098 0.000 0.219 51 A C 1.429 178.861 177.584 -0.254 0.000 1.176 51 A CA 1.539 53.386 52.037 -0.317 0.000 0.631 51 A CB -0.374 18.287 19.000 -0.564 0.000 0.814 51 A HN 0.319 nan 8.150 nan 0.000 0.446 52 F N -0.511 119.567 119.950 0.214 0.000 2.802 52 F HA 0.108 4.576 4.527 -0.099 0.000 0.300 52 F C 1.533 177.428 175.800 0.160 0.000 1.168 52 F CA 0.604 58.729 58.000 0.209 0.000 1.433 52 F CB -0.174 38.966 39.000 0.234 0.000 1.115 52 F HN 0.148 nan 8.300 nan 0.000 0.582 53 V N -3.155 116.899 119.914 0.233 0.000 3.176 53 V HA 0.346 4.408 4.120 -0.098 0.000 0.332 53 V C 0.026 176.182 176.094 0.103 0.000 1.414 53 V CA -0.296 62.099 62.300 0.158 0.000 1.133 53 V CB -0.743 31.169 31.823 0.149 0.000 1.088 53 V HN 0.128 nan 8.190 nan 0.000 0.473 54 Q N 1.211 121.080 119.800 0.115 0.000 2.351 54 Q HA 0.670 4.951 4.340 -0.098 0.000 0.273 54 Q C 0.058 176.105 176.000 0.079 0.000 1.077 54 Q CA -0.293 55.566 55.803 0.094 0.000 0.843 54 Q CB 2.467 31.270 28.738 0.108 0.000 1.367 54 Q HN 0.620 nan 8.270 nan 0.000 0.449 55 S N 0.261 115.998 115.700 0.062 0.000 2.655 55 S HA 0.205 4.616 4.470 -0.098 0.000 0.265 55 S C 0.805 175.432 174.600 0.045 0.000 1.240 55 S CA -0.546 57.684 58.200 0.051 0.000 0.986 55 S CB 0.531 63.754 63.200 0.038 0.000 0.985 55 S HN 0.549 nan 8.310 nan 0.000 0.562 56 L N 1.742 122.987 121.223 0.036 0.000 2.046 56 L HA -0.065 4.217 4.340 -0.098 0.000 0.208 56 L C 3.020 179.905 176.870 0.025 0.000 1.077 56 L CA 2.410 57.264 54.840 0.023 0.000 0.747 56 L CB -1.601 40.467 42.059 0.013 0.000 0.896 56 L HN 1.010 nan 8.230 nan 0.000 0.432 57 S N -1.442 114.275 115.700 0.029 0.000 2.382 57 S HA -0.217 4.195 4.470 -0.098 0.000 0.228 57 S C 1.801 176.425 174.600 0.039 0.000 1.027 57 S CA 1.276 59.497 58.200 0.034 0.000 0.991 57 S CB -0.592 62.627 63.200 0.030 0.000 0.823 57 S HN 0.538 nan 8.310 nan 0.000 0.469 58 E N 1.276 121.501 120.200 0.042 0.000 2.072 58 E HA -0.055 4.237 4.350 -0.098 0.000 0.191 58 E C 2.496 179.120 176.600 0.039 0.000 0.985 58 E CA 0.867 57.298 56.400 0.051 0.000 0.801 58 E CB -0.140 29.606 29.700 0.077 0.000 0.750 58 E HN 0.521 nan 8.360 nan 0.000 0.452 59 R N 0.861 121.379 120.500 0.030 0.000 2.096 59 R HA -0.142 4.140 4.340 -0.098 0.000 0.235 59 R C 2.172 178.477 176.300 0.008 0.000 1.127 59 R CA 1.303 57.404 56.100 0.003 0.000 0.968 59 R CB -0.115 30.175 30.300 -0.016 0.000 0.861 59 R HN 0.238 nan 8.270 nan 0.000 0.440 60 E N 0.406 120.631 120.200 0.042 0.000 2.106 60 E HA -0.243 4.048 4.350 -0.098 0.000 0.192 60 E C 2.049 178.698 176.600 0.081 0.000 0.984 60 E CA 0.895 57.370 56.400 0.125 0.000 0.806 60 E CB -0.007 29.784 29.700 0.152 0.000 0.750 60 E HN 0.345 nan 8.360 nan 0.000 0.458 61 Q N 0.723 120.539 119.800 0.026 0.000 2.084 61 Q HA -0.165 4.117 4.340 -0.098 0.000 0.202 61 Q C 2.214 178.179 176.000 -0.058 0.000 0.978 61 Q CA 1.326 57.114 55.803 -0.026 0.000 0.844 61 Q CB 0.158 28.896 28.738 0.000 0.000 0.898 61 Q HN 0.120 nan 8.270 nan 0.000 0.426 62 V N 0.855 120.751 119.914 -0.029 0.000 2.307 62 V HA -0.273 3.789 4.120 -0.098 0.000 0.245 62 V C 2.290 178.377 176.094 -0.011 0.000 1.045 62 V CA 1.521 63.801 62.300 -0.033 0.000 1.024 62 V CB -0.501 31.300 31.823 -0.036 0.000 0.651 62 V HN 0.403 nan 8.190 nan 0.000 0.449 63 L N -0.090 121.138 121.223 0.009 0.000 2.042 63 L HA -0.245 4.036 4.340 -0.098 0.000 0.210 63 L C 2.589 179.497 176.870 0.063 0.000 1.076 63 L CA 2.235 57.149 54.840 0.123 0.000 0.749 63 L CB -0.660 41.432 42.059 0.055 0.000 0.893 63 L HN 0.446 nan 8.230 nan 0.000 0.432 64 E N 0.880 120.826 120.200 -0.423 0.000 2.051 64 E HA -0.233 4.058 4.350 -0.098 0.000 0.192 64 E C 2.289 178.701 176.600 -0.314 0.000 0.991 64 E CA 1.342 57.252 56.400 -0.817 0.000 0.799 64 E CB -0.051 29.096 29.700 -0.920 0.000 0.748 64 E HN 0.452 nan 8.360 nan 0.000 0.449 65 I N 0.366 120.828 120.570 -0.180 0.000 2.252 65 I HA -0.241 3.871 4.170 -0.098 0.000 0.245 65 I C 2.354 178.427 176.117 -0.072 0.000 1.102 65 I CA 0.638 61.875 61.300 -0.105 0.000 1.385 65 I CB -0.106 37.849 38.000 -0.075 0.000 1.064 65 I HN 0.076 nan 8.210 nan 0.000 0.414 66 V N 1.055 120.951 119.914 -0.030 0.000 2.343 66 V HA -0.295 3.767 4.120 -0.098 0.000 0.247 66 V C 2.726 178.759 176.094 -0.101 0.000 1.051 66 V CA 1.975 64.261 62.300 -0.023 0.000 1.036 66 V CB -1.074 30.787 31.823 0.063 0.000 0.654 66 V HN 0.496 nan 8.190 nan 0.000 0.451 67 A N -0.426 122.318 122.820 -0.127 0.000 1.902 67 A HA -0.257 4.005 4.320 -0.098 0.000 0.217 67 A C 2.181 179.681 177.584 -0.140 0.000 1.181 67 A CA 1.915 53.808 52.037 -0.240 0.000 0.623 67 A CB -0.492 18.426 19.000 -0.137 0.000 0.818 67 A HN 0.621 nan 8.150 nan 0.000 0.443 68 E N -0.521 119.616 120.200 -0.106 0.000 2.085 68 E HA -0.195 4.096 4.350 -0.098 0.000 0.194 68 E C 1.949 178.509 176.600 -0.067 0.000 0.994 68 E CA 1.283 57.636 56.400 -0.078 0.000 0.801 68 E CB -0.094 29.561 29.700 -0.074 0.000 0.743 68 E HN 0.558 nan 8.360 nan 0.000 0.453 69 E N -0.515 119.645 120.200 -0.068 0.000 2.158 69 E HA -0.046 4.246 4.350 -0.098 0.000 0.191 69 E C 1.404 177.969 176.600 -0.058 0.000 0.982 69 E CA 0.901 57.270 56.400 -0.052 0.000 0.823 69 E CB 0.335 30.011 29.700 -0.040 0.000 0.766 69 E HN 0.209 nan 8.360 nan 0.000 0.468 70 A N 0.532 123.300 122.820 -0.087 0.000 2.390 70 A HA 0.090 4.351 4.320 -0.098 0.000 0.225 70 A C 0.994 178.507 177.584 -0.118 0.000 1.232 70 A CA -0.332 51.649 52.037 -0.093 0.000 0.964 70 A CB 0.207 19.152 19.000 -0.092 0.000 1.064 70 A HN -0.025 nan 8.150 nan 0.000 0.525 71 K N 0.509 120.820 120.400 -0.148 0.000 2.511 71 K HA 0.239 4.500 4.320 -0.098 0.000 0.280 71 K C 1.244 177.792 176.600 -0.087 0.000 1.008 71 K CA 1.190 57.388 56.287 -0.148 0.000 1.050 71 K CB -0.136 32.283 32.500 -0.135 0.000 0.889 71 K HN 0.889 nan 8.250 nan 0.000 0.484 72 G N 3.693 112.448 108.800 -0.074 0.000 2.234 72 G HA2 -0.326 3.575 3.960 -0.098 0.000 0.260 72 G HA3 -0.326 3.575 3.960 -0.098 0.000 0.260 72 G C 0.781 175.659 174.900 -0.036 0.000 0.987 72 G CA 0.695 45.769 45.100 -0.044 0.000 0.625 72 G HN 0.715 nan 8.290 nan 0.000 0.532 73 K N -0.135 120.238 120.400 -0.044 0.000 2.202 73 K HA 0.463 4.725 4.320 -0.098 0.000 0.201 73 K C 1.291 177.875 176.600 -0.025 0.000 1.051 73 K CA 1.281 57.549 56.287 -0.032 0.000 0.977 73 K CB 0.343 32.823 32.500 -0.034 0.000 0.792 73 K HN 0.753 nan 8.250 nan 0.000 0.469 74 I N -2.531 118.019 120.570 -0.034 0.000 3.279 74 I HA 0.395 4.506 4.170 -0.098 0.000 0.315 74 I C -1.332 174.770 176.117 -0.026 0.000 1.225 74 I CA -1.545 59.744 61.300 -0.018 0.000 0.947 74 I CB 1.488 39.481 38.000 -0.012 0.000 1.293 74 I HN -0.365 nan 8.210 nan 0.000 0.468 75 K N 2.476 122.878 120.400 0.003 0.000 2.237 75 K HA 0.583 4.844 4.320 -0.098 0.000 0.270 75 K C -0.924 175.674 176.600 -0.003 0.000 1.015 75 K CA -0.187 56.108 56.287 0.013 0.000 0.949 75 K CB 0.929 33.466 32.500 0.062 0.000 0.976 75 K HN 0.553 nan 8.250 nan 0.000 0.472 76 L N 4.014 125.224 121.223 -0.021 0.000 2.376 76 L HA 0.498 4.780 4.340 -0.098 0.000 0.275 76 L C -0.338 176.659 176.870 0.211 0.000 0.987 76 L CA -0.579 54.245 54.840 -0.028 0.000 0.828 76 L CB 1.228 43.009 42.059 -0.464 0.000 1.249 76 L HN 0.403 nan 8.230 nan 0.000 0.409 77 I N 2.808 123.531 120.570 0.254 0.000 2.406 77 I HA 0.530 4.641 4.170 -0.098 0.000 0.290 77 I C 0.157 176.306 176.117 0.053 0.000 0.999 77 I CA -0.523 60.889 61.300 0.186 0.000 1.124 77 I CB 2.095 40.164 38.000 0.116 0.000 1.289 77 I HN 0.611 nan 8.210 nan 0.000 0.441 78 A N 4.683 127.441 122.820 -0.104 0.000 2.249 78 A HA 0.357 4.618 4.320 -0.098 0.000 0.314 78 A C -0.597 176.739 177.584 -0.413 0.000 1.290 78 A CA -0.349 51.402 52.037 -0.476 0.000 0.893 78 A CB -0.109 18.325 19.000 -0.943 0.000 1.165 78 A HN 0.778 nan 8.150 nan 0.000 0.530 79 H N 2.573 121.313 119.070 -0.550 0.000 2.864 79 H HA 0.343 4.840 4.556 -0.099 0.000 0.281 79 H C 0.624 175.832 175.328 -0.201 0.000 1.093 79 H CA 0.435 56.248 56.048 -0.391 0.000 1.453 79 H CB 1.054 30.566 29.762 -0.416 0.000 1.462 79 H HN 0.497 nan 8.280 nan 0.000 0.480 80 V N 2.430 121.955 119.914 -0.648 0.000 3.483 80 V HA 0.471 4.533 4.120 -0.098 0.000 0.301 80 V C 1.079 176.924 176.094 -0.415 0.000 1.389 80 V CA 0.115 62.151 62.300 -0.440 0.000 1.101 80 V CB -0.181 31.470 31.823 -0.288 0.000 0.971 80 V HN 0.782 nan 8.190 nan 0.000 0.434 81 G N 0.000 108.349 108.800 -0.753 0.000 2.365 81 G HA2 0.408 4.310 3.960 -0.098 0.000 0.249 81 G HA3 0.408 4.310 3.960 -0.098 0.000 0.249 81 G C -0.309 174.750 174.900 0.265 0.000 1.288 81 G CA 0.437 45.475 45.100 -0.104 0.000 0.887 81 G HN 0.546 nan 8.290 nan 0.000 0.524 82 C N 1.046 120.494 119.300 0.247 0.000 3.213 82 C HA 0.375 4.777 4.460 -0.098 0.000 0.319 82 C C 1.687 176.715 174.990 0.063 0.000 1.386 82 C CA -0.541 58.625 59.018 0.246 0.000 1.494 82 C CB 1.515 29.332 27.740 0.129 0.000 1.905 82 C HN 0.538 nan 8.230 nan 0.000 0.456 83 V N 1.210 121.038 119.914 -0.142 0.000 2.379 83 V HA -0.071 3.990 4.120 -0.098 0.000 0.245 83 V C 1.370 177.378 176.094 -0.143 0.000 1.044 83 V CA 1.988 64.108 62.300 -0.300 0.000 1.036 83 V CB -0.329 31.280 31.823 -0.356 0.000 0.664 83 V HN 0.891 nan 8.190 nan 0.000 0.453 84 S N -0.254 115.424 115.700 -0.036 0.000 2.531 84 S HA 0.029 4.440 4.470 -0.098 0.000 0.279 84 S C 1.336 175.966 174.600 0.051 0.000 1.305 84 S CA 0.200 58.394 58.200 -0.010 0.000 1.058 84 S CB 1.301 64.500 63.200 -0.001 0.000 0.899 84 S HN 0.468 nan 8.310 nan 0.000 0.493 85 T N 5.194 119.769 114.554 0.036 0.000 2.777 85 T HA -0.030 4.262 4.350 -0.098 0.000 0.266 85 T C 2.172 176.813 174.700 -0.097 0.000 1.040 85 T CA 1.409 63.495 62.100 -0.022 0.000 1.141 85 T CB -0.652 68.193 68.868 -0.038 0.000 0.868 85 T HN 0.815 nan 8.240 nan 0.000 0.444 86 A N 1.736 124.516 122.820 -0.066 0.000 1.908 86 A HA -0.166 4.095 4.320 -0.098 0.000 0.218 86 A C 2.207 179.753 177.584 -0.063 0.000 1.181 86 A CA 1.663 53.660 52.037 -0.067 0.000 0.627 86 A CB -0.551 18.419 19.000 -0.049 0.000 0.818 86 A HN 0.574 nan 8.150 nan 0.000 0.445 87 E N -0.162 120.013 120.200 -0.042 0.000 2.077 87 E HA -0.115 4.177 4.350 -0.098 0.000 0.193 87 E C 2.318 178.883 176.600 -0.058 0.000 0.989 87 E CA 1.294 57.674 56.400 -0.033 0.000 0.800 87 E CB -0.169 29.531 29.700 -0.001 0.000 0.746 87 E HN 0.596 nan 8.360 nan 0.000 0.452 88 S N 1.145 116.801 115.700 -0.074 0.000 2.368 88 S HA -0.200 4.211 4.470 -0.098 0.000 0.225 88 S C 1.948 176.453 174.600 -0.159 0.000 1.030 88 S CA 1.062 59.185 58.200 -0.129 0.000 0.999 88 S CB -0.185 62.899 63.200 -0.193 0.000 0.844 88 S HN 0.270 nan 8.310 nan 0.000 0.459 89 Q N 0.759 120.467 119.800 -0.154 0.000 2.124 89 Q HA -0.181 4.100 4.340 -0.098 0.000 0.202 89 Q C 2.406 178.334 176.000 -0.120 0.000 0.977 89 Q CA 1.263 56.982 55.803 -0.140 0.000 0.850 89 Q CB -0.192 28.471 28.738 -0.124 0.000 0.901 89 Q HN 0.610 nan 8.270 nan 0.000 0.429 90 Q N 0.728 120.466 119.800 -0.102 0.000 2.084 90 Q HA -0.167 4.114 4.340 -0.098 0.000 0.202 90 Q C 2.004 177.932 176.000 -0.119 0.000 0.978 90 Q CA 1.032 56.778 55.803 -0.095 0.000 0.844 90 Q CB 0.005 28.702 28.738 -0.068 0.000 0.898 90 Q HN 0.398 nan 8.270 nan 0.000 0.426 91 L N 0.096 121.244 121.223 -0.125 0.000 2.141 91 L HA -0.108 4.174 4.340 -0.098 0.000 0.209 91 L C 2.547 179.296 176.870 -0.201 0.000 1.094 91 L CA 0.767 55.514 54.840 -0.154 0.000 0.763 91 L CB -0.540 41.426 42.059 -0.155 0.000 0.908 91 L HN 0.295 nan 8.230 nan 0.000 0.437 92 A N 0.203 122.914 122.820 -0.182 0.000 1.898 92 A HA -0.141 4.120 4.320 -0.098 0.000 0.216 92 A C 2.553 180.035 177.584 -0.170 0.000 1.181 92 A CA 1.610 53.542 52.037 -0.174 0.000 0.620 92 A CB -0.624 18.290 19.000 -0.144 0.000 0.819 92 A HN 0.376 nan 8.150 nan 0.000 0.442 93 A N -0.502 122.222 122.820 -0.160 0.000 1.902 93 A HA -0.079 4.183 4.320 -0.098 0.000 0.217 93 A C 2.437 179.875 177.584 -0.244 0.000 1.181 93 A CA 2.104 54.045 52.037 -0.160 0.000 0.623 93 A CB -0.843 18.079 19.000 -0.131 0.000 0.818 93 A HN 0.450 nan 8.150 nan 0.000 0.443 94 S N -0.146 115.368 115.700 -0.310 0.000 2.368 94 S HA -0.030 4.381 4.470 -0.098 0.000 0.225 94 S C 2.317 176.498 174.600 -0.699 0.000 1.030 94 S CA 1.136 58.988 58.200 -0.581 0.000 0.999 94 S CB -0.475 62.468 63.200 -0.429 0.000 0.844 94 S HN 0.805 nan 8.310 nan 0.000 0.459 95 A N 1.839 124.426 122.820 -0.388 0.000 1.908 95 A HA -0.179 4.082 4.320 -0.098 0.000 0.218 95 A C 1.998 179.557 177.584 -0.043 0.000 1.181 95 A CA 2.129 53.998 52.037 -0.279 0.000 0.627 95 A CB -0.565 18.215 19.000 -0.366 0.000 0.818 95 A HN 0.409 nan 8.150 nan 0.000 0.445 96 K N 0.157 120.493 120.400 -0.106 0.000 2.026 96 K HA -0.111 4.150 4.320 -0.098 0.000 0.208 96 K C 2.104 178.679 176.600 -0.041 0.000 1.048 96 K CA 1.792 58.056 56.287 -0.039 0.000 0.929 96 K CB -0.344 32.117 32.500 -0.065 0.000 0.713 96 K HN 0.452 nan 8.250 nan 0.000 0.439 97 R N -0.915 119.485 120.500 -0.166 0.000 2.127 97 R HA -0.136 4.145 4.340 -0.098 0.000 0.238 97 R C 1.804 178.116 176.300 0.020 0.000 1.134 97 R CA 1.504 57.520 56.100 -0.139 0.000 0.975 97 R CB -0.386 29.750 30.300 -0.273 0.000 0.865 97 R HN 0.306 nan 8.270 nan 0.000 0.447 98 Y N -0.407 119.965 120.300 0.120 0.000 2.546 98 Y HA 0.193 4.684 4.550 -0.098 0.000 0.287 98 Y C 1.599 177.582 175.900 0.139 0.000 1.158 98 Y CA 0.270 58.469 58.100 0.166 0.000 1.307 98 Y CB -0.232 38.411 38.460 0.305 0.000 1.036 98 Y HN 0.288 nan 8.280 nan 0.000 0.532 99 G N -0.624 108.329 108.800 0.254 0.000 2.149 99 G HA2 -0.281 3.621 3.960 -0.098 0.000 0.235 99 G HA3 -0.281 3.621 3.960 -0.098 0.000 0.235 99 G C -0.083 174.865 174.900 0.079 0.000 1.018 99 G CA -0.481 44.695 45.100 0.126 0.000 0.728 99 G HN 0.140 nan 8.290 nan 0.000 0.508 100 F N 0.610 120.589 119.950 0.048 0.000 2.444 100 F HA 0.327 4.795 4.527 -0.098 0.000 0.331 100 F C 1.645 177.458 175.800 0.020 0.000 1.167 100 F CA 0.208 58.226 58.000 0.031 0.000 1.262 100 F CB 0.579 39.591 39.000 0.020 0.000 1.196 100 F HN 0.047 nan 8.300 nan 0.000 0.583 101 D N 0.650 121.143 120.400 0.155 0.000 2.305 101 D HA 0.250 4.832 4.640 -0.098 0.000 0.206 101 D C 0.268 176.646 176.300 0.130 0.000 0.974 101 D CA 0.718 54.784 54.000 0.109 0.000 0.871 101 D CB 0.424 41.267 40.800 0.072 0.000 0.947 101 D HN 0.399 nan 8.370 nan 0.000 0.516 102 A N 0.156 123.079 122.820 0.172 0.000 2.586 102 A HA 0.553 4.815 4.320 -0.098 0.000 0.290 102 A C -1.029 176.615 177.584 0.100 0.000 1.086 102 A CA -0.661 51.454 52.037 0.131 0.000 0.665 102 A CB 1.275 20.362 19.000 0.145 0.000 1.279 102 A HN -0.035 nan 8.150 nan 0.000 0.423 103 V N -2.059 117.889 119.914 0.057 0.000 3.126 103 V HA 1.009 5.070 4.120 -0.098 0.000 0.314 103 V C -0.161 175.965 176.094 0.054 0.000 1.138 103 V CA -0.202 62.088 62.300 -0.015 0.000 1.034 103 V CB 1.491 33.283 31.823 -0.052 0.000 1.075 103 V HN 1.817 nan 8.190 nan 0.000 0.442 104 S N 0.295 116.015 115.700 0.034 0.000 2.550 104 S HA 0.907 5.318 4.470 -0.098 0.000 0.270 104 S C -0.957 173.795 174.600 0.253 0.000 1.145 104 S CA 0.075 58.414 58.200 0.231 0.000 0.852 104 S CB 1.715 65.119 63.200 0.340 0.000 1.119 104 S HN 2.353 nan 8.310 nan 0.000 0.465 105 A N 2.331 125.446 122.820 0.491 0.000 2.437 105 A HA 0.671 4.932 4.320 -0.098 0.000 0.293 105 A C -0.490 177.534 177.584 0.734 0.000 1.038 105 A CA -0.514 51.802 52.037 0.464 0.000 0.708 105 A CB 1.248 20.341 19.000 0.155 0.000 1.251 105 A HN 1.209 nan 8.150 nan 0.000 0.409 106 V N 2.830 123.283 119.914 0.899 0.000 2.963 106 V HA 0.417 4.479 4.120 -0.098 0.000 0.306 106 V C 1.023 177.347 176.094 0.382 0.000 1.077 106 V CA 0.799 63.373 62.300 0.456 0.000 1.124 106 V CB 1.179 33.188 31.823 0.310 0.000 0.987 106 V HN 1.329 nan 8.190 nan 0.000 0.487 107 T N 6.457 121.187 114.554 0.294 0.000 2.867 107 T HA 0.225 4.516 4.350 -0.098 0.000 0.297 107 T C -2.374 172.508 174.700 0.303 0.000 0.989 107 T CA -1.038 61.247 62.100 0.308 0.000 1.159 107 T CB 0.534 69.504 68.868 0.170 0.000 0.928 107 T HN 0.742 nan 8.240 nan 0.000 0.538 108 P HA 0.099 nan 4.420 nan 0.000 0.262 108 P C -0.432 177.036 177.300 0.280 0.000 1.182 108 P CA -0.092 62.978 63.100 -0.049 0.000 0.761 108 P CB 0.085 31.396 31.700 -0.649 0.000 0.795 109 F N 1.673 121.724 119.950 0.169 0.000 2.697 109 F HA 0.545 5.012 4.527 -0.100 0.000 0.386 109 F C 1.580 177.454 175.800 0.124 0.000 1.154 109 F CA -1.342 56.731 58.000 0.122 0.000 1.108 109 F CB -0.379 38.609 39.000 -0.021 0.000 1.429 109 F HN 0.414 nan 8.300 nan 0.000 0.509 110 Y N -1.301 119.058 120.300 0.098 0.000 2.739 110 Y HA -0.372 4.120 4.550 -0.097 0.000 0.479 110 Y C -0.540 175.170 175.900 -0.316 0.000 1.139 110 Y CA 1.567 59.564 58.100 -0.172 0.000 2.846 110 Y CB -1.708 36.504 38.460 -0.414 0.000 1.043 110 Y HN 0.529 nan 8.280 nan 0.000 0.581 111 Y N 4.370 124.589 120.300 -0.135 0.000 2.299 111 Y HA 0.428 4.919 4.550 -0.099 0.000 0.326 111 Y C -1.920 173.491 175.900 -0.816 0.000 1.164 111 Y CA -2.257 55.541 58.100 -0.502 0.000 1.234 111 Y CB 0.055 38.114 38.460 -0.668 0.000 1.219 111 Y HN 0.007 nan 8.280 nan 0.000 0.497 112 P HA 0.211 nan 4.420 nan 0.000 0.282 112 P C -1.243 175.740 177.300 -0.528 0.000 1.262 112 P CA 0.067 62.966 63.100 -0.336 0.000 0.773 112 P CB 0.528 32.132 31.700 -0.160 0.000 0.879 113 F N 0.518 120.479 119.950 0.018 0.000 2.546 113 F HA 0.334 4.801 4.527 -0.100 0.000 0.320 113 F C 1.357 177.160 175.800 0.005 0.000 1.076 113 F CA -0.534 57.394 58.000 -0.120 0.000 0.928 113 F CB 1.596 40.309 39.000 -0.478 0.000 1.189 113 F HN 0.262 nan 8.300 nan 0.000 0.465 114 S N 1.406 117.227 115.700 0.202 0.000 2.608 114 S HA 0.139 4.551 4.470 -0.098 0.000 0.261 114 S C 0.828 175.639 174.600 0.353 0.000 1.314 114 S CA -0.374 57.966 58.200 0.232 0.000 0.992 114 S CB 0.342 63.636 63.200 0.156 0.000 0.935 114 S HN 0.594 nan 8.310 nan 0.000 0.564 115 F N 0.951 121.042 119.950 0.236 0.000 2.186 115 F HA -0.005 4.472 4.527 -0.083 0.000 0.299 115 F C 2.423 178.351 175.800 0.213 0.000 1.090 115 F CA 1.901 60.060 58.000 0.266 0.000 1.307 115 F CB -0.561 38.533 39.000 0.158 0.000 1.019 115 F HN 0.938 nan 8.300 nan 0.000 0.489 116 E N 0.163 120.385 120.200 0.037 0.000 2.085 116 E HA -0.250 4.041 4.350 -0.098 0.000 0.194 116 E C 2.013 178.557 176.600 -0.093 0.000 0.994 116 E CA 1.695 58.050 56.400 -0.075 0.000 0.801 116 E CB -0.173 29.541 29.700 0.024 0.000 0.743 116 E HN 0.606 nan 8.360 nan 0.000 0.453 117 E N -0.800 119.372 120.200 -0.045 0.000 2.072 117 E HA -0.189 4.103 4.350 -0.098 0.000 0.191 117 E C 2.010 178.499 176.600 -0.185 0.000 0.985 117 E CA 1.189 57.519 56.400 -0.116 0.000 0.801 117 E CB -0.159 29.484 29.700 -0.096 0.000 0.750 117 E HN 0.459 nan 8.360 nan 0.000 0.452 118 H N -0.383 118.640 119.070 -0.078 0.000 2.321 118 H HA -0.127 4.373 4.556 -0.094 0.000 0.300 118 H C 2.281 177.625 175.328 0.027 0.000 1.087 118 H CA 1.561 57.588 56.048 -0.035 0.000 1.319 118 H CB -0.133 29.687 29.762 0.097 0.000 1.379 118 H HN 0.186 nan 8.280 nan 0.000 0.501 119 C N 0.482 119.737 119.300 -0.076 0.000 2.413 119 C HA -0.143 4.258 4.460 -0.098 0.000 0.276 119 C C 2.295 177.301 174.990 0.028 0.000 1.248 119 C CA 1.019 59.993 59.018 -0.072 0.000 1.742 119 C CB -0.444 27.112 27.740 -0.307 0.000 2.017 119 C HN 0.635 nan 8.230 nan 0.000 0.481 120 D N -0.860 119.523 120.400 -0.028 0.000 2.178 120 D HA -0.118 4.463 4.640 -0.098 0.000 0.202 120 D C 1.752 178.041 176.300 -0.018 0.000 0.974 120 D CA 1.319 55.303 54.000 -0.026 0.000 0.841 120 D CB -0.551 40.218 40.800 -0.050 0.000 0.953 120 D HN 0.669 nan 8.370 nan 0.000 0.478 121 H N -0.528 118.448 119.070 -0.156 0.000 2.321 121 H HA -0.156 4.341 4.556 -0.099 0.000 0.300 121 H C 1.692 176.891 175.328 -0.215 0.000 1.087 121 H CA 1.710 57.608 56.048 -0.251 0.000 1.319 121 H CB -0.287 29.241 29.762 -0.391 0.000 1.379 121 H HN 0.119 nan 8.280 nan 0.000 0.501 122 Y N 0.497 120.802 120.300 0.009 0.000 2.181 122 Y HA -0.117 4.379 4.550 -0.091 0.000 0.288 122 Y C 2.786 178.643 175.900 -0.073 0.000 1.146 122 Y CA 1.481 59.557 58.100 -0.039 0.000 1.164 122 Y CB -0.199 38.281 38.460 0.034 0.000 0.982 122 Y HN 0.141 nan 8.280 nan 0.000 0.515 123 R N -0.353 120.201 120.500 0.089 0.000 2.091 123 R HA -0.180 4.101 4.340 -0.098 0.000 0.238 123 R C 2.479 178.763 176.300 -0.028 0.000 1.136 123 R CA 1.205 57.321 56.100 0.026 0.000 0.959 123 R CB -0.630 29.676 30.300 0.009 0.000 0.856 123 R HN 0.340 nan 8.270 nan 0.000 0.437 124 A N 1.090 123.863 122.820 -0.077 0.000 1.898 124 A HA -0.117 4.144 4.320 -0.098 0.000 0.216 124 A C 2.129 179.633 177.584 -0.133 0.000 1.181 124 A CA 1.150 53.121 52.037 -0.110 0.000 0.620 124 A CB -0.388 18.526 19.000 -0.142 0.000 0.819 124 A HN 0.178 nan 8.150 nan 0.000 0.442 125 I N -0.425 120.033 120.570 -0.187 0.000 2.315 125 I HA -0.214 3.897 4.170 -0.098 0.000 0.248 125 I C 2.218 178.285 176.117 -0.083 0.000 1.117 125 I CA 1.025 62.220 61.300 -0.175 0.000 1.404 125 I CB -0.286 37.565 38.000 -0.248 0.000 1.071 125 I HN 0.283 nan 8.210 nan 0.000 0.419 126 I N 0.838 121.388 120.570 -0.033 0.000 2.226 126 I HA -0.329 3.782 4.170 -0.098 0.000 0.245 126 I C 2.226 178.330 176.117 -0.021 0.000 1.100 126 I CA 1.749 63.047 61.300 -0.002 0.000 1.374 126 I CB -0.397 37.620 38.000 0.027 0.000 1.057 126 I HN 0.279 nan 8.210 nan 0.000 0.413 127 D N 0.433 120.813 120.400 -0.033 0.000 2.097 127 D HA -0.176 4.405 4.640 -0.098 0.000 0.195 127 D C 2.198 178.471 176.300 -0.045 0.000 0.989 127 D CA 1.566 55.545 54.000 -0.035 0.000 0.827 127 D CB 0.116 40.892 40.800 -0.039 0.000 0.966 127 D HN 0.086 nan 8.370 nan 0.000 0.456 128 S N -0.648 115.014 115.700 -0.063 0.000 2.423 128 S HA -0.029 4.383 4.470 -0.098 0.000 0.231 128 S C 1.911 176.468 174.600 -0.071 0.000 1.014 128 S CA 0.751 58.908 58.200 -0.073 0.000 0.965 128 S CB -0.192 62.951 63.200 -0.095 0.000 0.785 128 S HN 0.456 nan 8.310 nan 0.000 0.495 129 A N 1.059 123.843 122.820 -0.060 0.000 2.168 129 A HA 0.042 4.303 4.320 -0.098 0.000 0.215 129 A C 0.840 178.405 177.584 -0.031 0.000 1.152 129 A CA 0.711 52.718 52.037 -0.050 0.000 0.716 129 A CB -0.424 18.557 19.000 -0.031 0.000 0.794 129 A HN 0.374 nan 8.150 nan 0.000 0.465 130 D N -2.382 118.001 120.400 -0.029 0.000 2.740 130 D HA -0.120 4.461 4.640 -0.098 0.000 0.231 130 D C 1.012 177.309 176.300 -0.006 0.000 1.194 130 D CA 1.914 55.902 54.000 -0.020 0.000 0.673 130 D CB -1.404 39.380 40.800 -0.027 0.000 0.995 130 D HN 1.230 nan 8.370 nan 0.000 0.411 131 G N -1.095 107.706 108.800 0.001 0.000 2.307 131 G HA2 -0.257 3.645 3.960 -0.098 0.000 0.210 131 G HA3 -0.257 3.645 3.960 -0.098 0.000 0.210 131 G C 0.101 175.014 174.900 0.022 0.000 1.005 131 G CA -0.049 45.058 45.100 0.011 0.000 0.634 131 G HN 0.466 nan 8.290 nan 0.000 0.496 132 L N 4.221 125.458 121.223 0.024 0.000 2.418 132 L HA 0.420 4.701 4.340 -0.098 0.000 0.274 132 L C -1.247 175.649 176.870 0.044 0.000 1.135 132 L CA -1.575 53.289 54.840 0.042 0.000 0.870 132 L CB 0.343 42.429 42.059 0.045 0.000 1.154 132 L HN 0.089 nan 8.230 nan 0.000 0.462 133 P HA 0.078 nan 4.420 nan 0.000 0.269 133 P C -0.682 176.666 177.300 0.079 0.000 1.215 133 P CA -0.587 62.549 63.100 0.061 0.000 0.780 133 P CB 0.736 32.474 31.700 0.064 0.000 0.898 134 M N 3.184 122.833 119.600 0.081 0.000 2.209 134 M HA 0.266 4.687 4.480 -0.098 0.000 0.355 134 M C -1.339 175.041 176.300 0.133 0.000 1.171 134 M CA -0.444 54.923 55.300 0.113 0.000 1.069 134 M CB 0.769 33.442 32.600 0.121 0.000 1.622 134 M HN -0.004 nan 8.290 nan 0.000 0.459 135 V N 6.557 126.588 119.914 0.195 0.000 2.304 135 V HA 0.314 4.375 4.120 -0.098 0.000 0.269 135 V C -0.275 175.981 176.094 0.269 0.000 1.036 135 V CA -0.888 61.557 62.300 0.241 0.000 0.840 135 V CB 0.719 32.740 31.823 0.330 0.000 1.036 135 V HN 0.726 nan 8.190 nan 0.000 0.466 136 V N 5.613 125.618 119.914 0.151 0.000 2.585 136 V HA 0.040 4.102 4.120 -0.098 0.000 0.296 136 V C -0.209 176.070 176.094 0.308 0.000 1.035 136 V CA 0.030 62.398 62.300 0.112 0.000 1.084 136 V CB 0.483 32.202 31.823 -0.173 0.000 0.953 136 V HN 0.725 nan 8.190 nan 0.000 0.483 137 Y N 6.234 126.700 120.300 0.277 0.000 2.402 137 Y HA 0.357 4.846 4.550 -0.101 0.000 0.332 137 Y C 0.086 176.099 175.900 0.190 0.000 0.960 137 Y CA -1.766 56.473 58.100 0.232 0.000 1.228 137 Y CB 0.854 39.509 38.460 0.324 0.000 1.120 137 Y HN 0.744 nan 8.280 nan 0.000 0.491 138 N N 7.222 126.107 118.700 0.309 0.000 2.457 138 N HA 0.365 5.046 4.740 -0.098 0.000 0.250 138 N C -1.252 174.278 175.510 0.034 0.000 0.982 138 N CA -0.175 52.936 53.050 0.102 0.000 0.941 138 N CB 0.610 39.153 38.487 0.094 0.000 1.120 138 N HN 0.799 nan 8.380 nan 0.000 0.505 139 I N 6.006 126.509 120.570 -0.112 0.000 2.867 139 I HA 0.314 4.426 4.170 -0.098 0.000 0.282 139 I C -2.231 173.849 176.117 -0.062 0.000 1.437 139 I CA -2.157 59.081 61.300 -0.104 0.000 0.918 139 I CB 1.468 39.337 38.000 -0.219 0.000 1.612 139 I HN 0.436 nan 8.210 nan 0.000 0.592 140 P HA -0.214 nan 4.420 nan 0.000 0.216 140 P C 1.557 178.869 177.300 0.020 0.000 1.154 140 P CA 1.875 64.984 63.100 0.015 0.000 0.865 140 P CB 0.207 31.930 31.700 0.039 0.000 0.789 141 A N -1.010 121.847 122.820 0.062 0.000 2.024 141 A HA -0.194 4.068 4.320 -0.098 0.000 0.220 141 A C 2.204 179.799 177.584 0.018 0.000 1.164 141 A CA 1.485 53.561 52.037 0.066 0.000 0.643 141 A CB -0.592 18.499 19.000 0.153 0.000 0.806 141 A HN 0.045 nan 8.150 nan 0.000 0.451 142 R N -0.877 119.609 120.500 -0.022 0.000 2.164 142 R HA 0.030 4.311 4.340 -0.098 0.000 0.198 142 R C 2.520 178.717 176.300 -0.172 0.000 1.028 142 R CA 1.380 57.425 56.100 -0.091 0.000 1.083 142 R CB -0.843 29.394 30.300 -0.104 0.000 1.026 142 R HN 0.653 nan 8.270 nan 0.000 0.514 143 S N -0.565 115.041 115.700 -0.157 0.000 2.436 143 S HA 0.025 4.436 4.470 -0.098 0.000 0.228 143 S C 1.544 176.144 174.600 -0.000 0.000 1.014 143 S CA 1.042 59.178 58.200 -0.105 0.000 0.950 143 S CB 0.045 63.223 63.200 -0.036 0.000 0.784 143 S HN 0.484 nan 8.310 nan 0.000 0.504 144 G N 0.277 109.069 108.800 -0.014 0.000 2.184 144 G HA2 -0.237 3.664 3.960 -0.098 0.000 0.264 144 G HA3 -0.237 3.664 3.960 -0.098 0.000 0.264 144 G C 0.046 174.961 174.900 0.024 0.000 0.975 144 G CA 0.177 45.278 45.100 0.000 0.000 0.642 144 G HN 0.800 nan 8.290 nan 0.000 0.536 145 V N 1.283 121.220 119.914 0.038 0.000 2.368 145 V HA 0.351 4.412 4.120 -0.098 0.000 0.266 145 V C 0.553 176.655 176.094 0.012 0.000 1.045 145 V CA -0.248 62.077 62.300 0.042 0.000 0.899 145 V CB 1.318 33.163 31.823 0.037 0.000 1.006 145 V HN 0.296 nan 8.190 nan 0.000 0.470 146 K N 6.339 126.748 120.400 0.014 0.000 2.231 146 K HA 0.462 4.723 4.320 -0.098 0.000 0.255 146 K C -0.627 175.965 176.600 -0.013 0.000 1.108 146 K CA -0.233 56.056 56.287 0.003 0.000 0.997 146 K CB 0.638 33.141 32.500 0.006 0.000 1.549 146 K HN 0.556 nan 8.250 nan 0.000 0.419 147 L N 2.335 123.543 121.223 -0.024 0.000 2.397 147 L HA 0.135 4.417 4.340 -0.098 0.000 0.271 147 L C 1.207 178.030 176.870 -0.078 0.000 1.148 147 L CA -0.298 54.507 54.840 -0.058 0.000 0.825 147 L CB 0.635 42.673 42.059 -0.034 0.000 1.117 147 L HN 0.587 nan 8.230 nan 0.000 0.456 148 T N -0.594 113.879 114.554 -0.136 0.000 2.847 148 T HA 0.122 4.413 4.350 -0.098 0.000 0.279 148 T C 1.115 175.742 174.700 -0.120 0.000 0.984 148 T CA -0.844 61.184 62.100 -0.120 0.000 0.988 148 T CB 1.241 70.025 68.868 -0.140 0.000 1.040 148 T HN 0.498 nan 8.240 nan 0.000 0.528 149 L N 0.398 121.562 121.223 -0.099 0.000 2.046 149 L HA -0.082 4.199 4.340 -0.098 0.000 0.208 149 L C 1.680 178.504 176.870 -0.077 0.000 1.077 149 L CA 2.108 56.897 54.840 -0.085 0.000 0.747 149 L CB -1.454 40.542 42.059 -0.104 0.000 0.896 149 L HN 0.703 nan 8.230 nan 0.000 0.432 150 D N -0.306 120.034 120.400 -0.100 0.000 2.144 150 D HA -0.212 4.370 4.640 -0.098 0.000 0.199 150 D C 2.213 178.422 176.300 -0.152 0.000 0.984 150 D CA 1.145 55.088 54.000 -0.095 0.000 0.834 150 D CB 0.038 40.779 40.800 -0.099 0.000 0.955 150 D HN 0.567 nan 8.370 nan 0.000 0.465 151 Q N 0.085 119.699 119.800 -0.310 0.000 2.083 151 Q HA -0.007 4.274 4.340 -0.098 0.000 0.198 151 Q C 2.517 178.437 176.000 -0.133 0.000 0.969 151 Q CA 0.516 55.955 55.803 -0.607 0.000 0.838 151 Q CB 0.120 28.205 28.738 -1.087 0.000 0.900 151 Q HN 0.322 nan 8.270 nan 0.000 0.436 152 I N 1.451 121.974 120.570 -0.079 0.000 2.264 152 I HA -0.293 3.818 4.170 -0.098 0.000 0.248 152 I C 1.732 177.853 176.117 0.008 0.000 1.111 152 I CA 0.773 62.070 61.300 -0.006 0.000 1.382 152 I CB -0.327 37.661 38.000 -0.020 0.000 1.060 152 I HN 0.246 nan 8.210 nan 0.000 0.418 153 N N 0.383 119.108 118.700 0.042 0.000 2.120 153 N HA -0.136 4.545 4.740 -0.098 0.000 0.188 153 N C 1.850 177.415 175.510 0.092 0.000 1.024 153 N CA 1.760 54.880 53.050 0.117 0.000 0.852 153 N CB -0.652 37.942 38.487 0.178 0.000 1.003 153 N HN 0.307 nan 8.380 nan 0.000 0.424 154 T N 2.098 116.729 114.554 0.128 0.000 2.746 154 T HA -0.003 4.288 4.350 -0.098 0.000 0.267 154 T C 2.146 176.935 174.700 0.149 0.000 1.039 154 T CA 0.629 62.844 62.100 0.191 0.000 1.142 154 T CB -0.221 68.874 68.868 0.379 0.000 0.866 154 T HN 0.133 nan 8.240 nan 0.000 0.444 155 L N 1.355 122.677 121.223 0.165 0.000 2.017 155 L HA -0.078 4.204 4.340 -0.098 0.000 0.208 155 L C 2.757 179.572 176.870 -0.091 0.000 1.073 155 L CA 1.203 56.049 54.840 0.009 0.000 0.745 155 L CB -0.781 41.258 42.059 -0.033 0.000 0.894 155 L HN 0.264 nan 8.230 nan 0.000 0.432 156 V N -3.557 116.284 119.914 -0.122 0.000 3.141 156 V HA -0.106 3.955 4.120 -0.098 0.000 0.265 156 V C 1.946 177.949 176.094 -0.152 0.000 1.126 156 V CA 1.658 63.842 62.300 -0.193 0.000 1.141 156 V CB -1.213 30.400 31.823 -0.349 0.000 0.743 156 V HN 0.595 nan 8.190 nan 0.000 0.492 157 T N -2.097 112.413 114.554 -0.073 0.000 3.069 157 T HA 0.405 4.696 4.350 -0.098 0.000 0.252 157 T C 0.492 175.195 174.700 0.005 0.000 1.053 157 T CA -0.298 61.796 62.100 -0.009 0.000 0.964 157 T CB -0.439 68.462 68.868 0.055 0.000 1.005 157 T HN 0.411 nan 8.240 nan 0.000 0.532 158 L N 2.981 124.199 121.223 -0.008 0.000 2.456 158 L HA 0.279 4.560 4.340 -0.098 0.000 0.272 158 L C -1.902 174.970 176.870 0.005 0.000 1.189 158 L CA -2.036 52.806 54.840 0.003 0.000 0.846 158 L CB 0.052 42.108 42.059 -0.005 0.000 1.111 158 L HN 0.019 nan 8.230 nan 0.000 0.475 159 P HA 0.009 nan 4.420 nan 0.000 0.264 159 P C 0.733 178.042 177.300 0.014 0.000 1.193 159 P CA 0.674 63.782 63.100 0.013 0.000 0.763 159 P CB 0.889 32.596 31.700 0.013 0.000 0.810 160 G N 1.519 110.327 108.800 0.015 0.000 2.213 160 G HA2 -0.205 3.697 3.960 -0.098 0.000 0.236 160 G HA3 -0.205 3.697 3.960 -0.098 0.000 0.236 160 G C -0.042 174.873 174.900 0.025 0.000 0.991 160 G CA -0.189 44.924 45.100 0.021 0.000 0.629 160 G HN 0.540 nan 8.290 nan 0.000 0.517 161 V N 1.507 121.427 119.914 0.011 0.000 2.432 161 V HA 0.584 4.646 4.120 -0.098 0.000 0.271 161 V C 1.439 177.535 176.094 0.003 0.000 1.046 161 V CA 0.995 63.296 62.300 0.002 0.000 0.945 161 V CB 1.349 33.145 31.823 -0.044 0.000 0.992 161 V HN 0.668 nan 8.190 nan 0.000 0.471 162 G N 3.193 112.008 108.800 0.025 0.000 3.192 162 G HA2 0.648 4.549 3.960 -0.098 0.000 0.239 162 G HA3 0.648 4.549 3.960 -0.098 0.000 0.239 162 G C 0.172 175.080 174.900 0.014 0.000 1.084 162 G CA 0.702 45.816 45.100 0.023 0.000 0.784 162 G HN 1.057 nan 8.290 nan 0.000 0.540 163 A N -0.728 122.106 122.820 0.024 0.000 2.544 163 A HA 0.654 4.915 4.320 -0.098 0.000 0.291 163 A C -2.431 175.180 177.584 0.045 0.000 1.055 163 A CA -0.593 51.448 52.037 0.007 0.000 0.651 163 A CB 1.064 20.110 19.000 0.077 0.000 1.296 163 A HN 0.770 nan 8.150 nan 0.000 0.431 164 L N 0.389 121.629 121.223 0.029 0.000 2.409 164 L HA 0.688 4.969 4.340 -0.098 0.000 0.272 164 L C -0.326 176.657 176.870 0.188 0.000 0.980 164 L CA -0.260 54.627 54.840 0.079 0.000 0.826 164 L CB 1.694 43.752 42.059 -0.002 0.000 1.268 164 L HN 0.693 nan 8.230 nan 0.000 0.407 165 K N 3.804 124.344 120.400 0.233 0.000 2.266 165 K HA 0.297 4.558 4.320 -0.098 0.000 0.274 165 K C -0.606 176.079 176.600 0.142 0.000 1.090 165 K CA -0.464 55.930 56.287 0.177 0.000 0.925 165 K CB 0.735 33.174 32.500 -0.100 0.000 1.225 165 K HN 0.695 nan 8.250 nan 0.000 0.458 166 Q N 3.089 122.951 119.800 0.103 0.000 2.553 166 Q HA 0.105 4.387 4.340 -0.098 0.000 0.221 166 Q C -1.099 174.909 176.000 0.014 0.000 1.219 166 Q CA 0.083 55.929 55.803 0.071 0.000 0.955 166 Q CB 0.656 29.430 28.738 0.059 0.000 1.399 166 Q HN 0.428 nan 8.270 nan 0.000 0.551 167 T N 2.488 117.034 114.554 -0.014 0.000 3.598 167 T HA 0.365 4.656 4.350 -0.098 0.000 0.343 167 T C -0.833 173.753 174.700 -0.190 0.000 1.697 167 T CA -0.180 61.761 62.100 -0.264 0.000 1.247 167 T CB -0.121 68.603 68.868 -0.241 0.000 1.210 167 T HN 0.416 nan 8.240 nan 0.000 0.820 168 S N 0.544 116.272 115.700 0.047 0.000 2.540 168 S HA 0.608 5.019 4.470 -0.098 0.000 0.275 168 S C 1.060 175.906 174.600 0.411 0.000 1.123 168 S CA -0.564 57.809 58.200 0.289 0.000 0.907 168 S CB 1.512 64.802 63.200 0.149 0.000 1.081 168 S HN 0.470 nan 8.310 nan 0.000 0.476 169 G N 1.449 110.469 108.800 0.367 0.000 2.985 169 G HA2 0.114 4.016 3.960 -0.098 0.000 0.209 169 G HA3 0.114 4.016 3.960 -0.098 0.000 0.209 169 G C 0.063 175.038 174.900 0.125 0.000 1.165 169 G CA -0.109 45.107 45.100 0.193 0.000 0.776 169 G HN 0.679 nan 8.290 nan 0.000 0.541 170 D N 1.014 121.491 120.400 0.129 0.000 2.402 170 D HA 0.146 4.727 4.640 -0.098 0.000 0.235 170 D C 1.412 177.779 176.300 0.113 0.000 1.226 170 D CA -0.344 53.721 54.000 0.109 0.000 0.918 170 D CB 0.458 41.315 40.800 0.095 0.000 1.043 170 D HN 0.065 nan 8.370 nan 0.000 0.506 171 L N 3.602 124.895 121.223 0.117 0.000 2.599 171 L HA -0.063 4.218 4.340 -0.098 0.000 0.230 171 L C 1.512 178.477 176.870 0.158 0.000 1.141 171 L CA 0.072 54.978 54.840 0.111 0.000 0.877 171 L CB -0.320 41.791 42.059 0.086 0.000 1.009 171 L HN 0.452 nan 8.230 nan 0.000 0.447 172 Y N 1.293 121.605 120.300 0.021 0.000 2.184 172 Y HA -0.232 4.312 4.550 -0.009 0.000 0.290 172 Y C 2.579 178.489 175.900 0.017 0.000 1.129 172 Y CA 1.559 59.667 58.100 0.014 0.000 1.144 172 Y CB -0.383 38.084 38.460 0.011 0.000 0.995 172 Y HN 0.165 nan 8.280 nan 0.000 0.513 173 Q N -0.533 119.236 119.800 -0.051 0.000 2.124 173 Q HA -0.236 4.046 4.340 -0.098 0.000 0.202 173 Q C 2.287 178.251 176.000 -0.059 0.000 0.977 173 Q CA 1.916 57.626 55.803 -0.156 0.000 0.850 173 Q CB -0.196 28.494 28.738 -0.080 0.000 0.901 173 Q HN 0.534 nan 8.270 nan 0.000 0.429 174 M N 0.746 120.352 119.600 0.011 0.000 2.108 174 M HA -0.203 4.218 4.480 -0.098 0.000 0.261 174 M C 1.874 178.183 176.300 0.015 0.000 1.066 174 M CA 1.752 57.065 55.300 0.022 0.000 1.107 174 M CB -0.247 32.378 32.600 0.042 0.000 1.356 174 M HN 0.176 nan 8.290 nan 0.000 0.406 175 E N -0.246 119.974 120.200 0.032 0.000 2.106 175 E HA -0.214 4.077 4.350 -0.098 0.000 0.192 175 E C 1.922 178.525 176.600 0.005 0.000 0.984 175 E CA 1.513 57.935 56.400 0.037 0.000 0.806 175 E CB -0.246 29.509 29.700 0.091 0.000 0.750 175 E HN 0.732 nan 8.360 nan 0.000 0.458 176 Q N 0.062 119.829 119.800 -0.055 0.000 2.124 176 Q HA -0.113 4.168 4.340 -0.098 0.000 0.202 176 Q C 2.439 178.410 176.000 -0.047 0.000 0.977 176 Q CA 1.434 57.178 55.803 -0.099 0.000 0.850 176 Q CB -0.069 28.520 28.738 -0.247 0.000 0.901 176 Q HN 0.359 nan 8.270 nan 0.000 0.429 177 I N 0.222 120.786 120.570 -0.011 0.000 2.202 177 I HA -0.263 3.848 4.170 -0.098 0.000 0.242 177 I C 2.513 178.689 176.117 0.099 0.000 1.091 177 I CA 0.909 62.258 61.300 0.081 0.000 1.368 177 I CB -0.153 37.882 38.000 0.058 0.000 1.058 177 I HN 0.093 nan 8.210 nan 0.000 0.410 178 R N 1.572 122.095 120.500 0.038 0.000 2.081 178 R HA -0.190 4.091 4.340 -0.098 0.000 0.235 178 R C 2.279 178.580 176.300 0.002 0.000 1.131 178 R CA 1.687 57.802 56.100 0.026 0.000 0.960 178 R CB -0.588 29.716 30.300 0.006 0.000 0.856 178 R HN 0.214 nan 8.270 nan 0.000 0.436 179 R N -0.164 120.326 120.500 -0.017 0.000 2.096 179 R HA -0.124 4.157 4.340 -0.098 0.000 0.235 179 R C 1.872 178.114 176.300 -0.098 0.000 1.127 179 R CA 1.868 57.944 56.100 -0.040 0.000 0.968 179 R CB -0.246 30.037 30.300 -0.028 0.000 0.861 179 R HN 0.269 nan 8.270 nan 0.000 0.440 180 E N -0.417 119.686 120.200 -0.161 0.000 2.216 180 E HA -0.087 4.204 4.350 -0.098 0.000 0.192 180 E C -0.430 175.770 176.600 -0.666 0.000 0.988 180 E CA 1.061 57.224 56.400 -0.394 0.000 0.834 180 E CB 0.276 29.705 29.700 -0.452 0.000 0.772 180 E HN 0.543 nan 8.360 nan 0.000 0.479 181 H N -0.491 118.565 119.070 -0.023 0.000 2.448 181 H HA 0.204 4.700 4.556 -0.101 0.000 0.237 181 H C -1.957 173.356 175.328 -0.025 0.000 1.391 181 H CA -1.608 54.427 56.048 -0.022 0.000 1.477 181 H CB 1.321 31.069 29.762 -0.024 0.000 1.520 181 H HN 0.080 nan 8.280 nan 0.000 0.502 182 P HA -0.190 nan 4.420 nan 0.000 0.218 182 P C 0.292 177.602 177.300 0.018 0.000 1.146 182 P CA 1.298 64.406 63.100 0.014 0.000 0.813 182 P CB 0.645 32.343 31.700 -0.004 0.000 0.778 183 D N -0.950 119.469 120.400 0.031 0.000 2.360 183 D HA 0.067 4.648 4.640 -0.098 0.000 0.210 183 D C 0.936 177.237 176.300 0.003 0.000 1.047 183 D CA -0.255 53.753 54.000 0.015 0.000 0.854 183 D CB -0.062 40.748 40.800 0.017 0.000 0.936 183 D HN 0.152 nan 8.370 nan 0.000 0.514 184 L N 1.935 123.169 121.223 0.018 0.000 2.490 184 L HA -0.008 4.273 4.340 -0.098 0.000 0.274 184 L C -0.217 176.604 176.870 -0.083 0.000 1.201 184 L CA 0.046 54.870 54.840 -0.027 0.000 0.869 184 L CB 0.837 42.883 42.059 -0.022 0.000 1.123 184 L HN -0.292 nan 8.230 nan 0.000 0.484 185 V N 6.933 126.768 119.914 -0.131 0.000 2.439 185 V HA 0.137 4.198 4.120 -0.098 0.000 0.271 185 V C 0.028 175.911 176.094 -0.352 0.000 1.040 185 V CA -0.167 61.976 62.300 -0.261 0.000 1.002 185 V CB 0.752 32.406 31.823 -0.282 0.000 1.000 185 V HN 0.597 nan 8.190 nan 0.000 0.477 186 L N 7.802 128.811 121.223 -0.358 0.000 2.377 186 L HA 0.533 4.814 4.340 -0.098 0.000 0.270 186 L C -0.978 175.752 176.870 -0.232 0.000 0.991 186 L CA -0.247 54.447 54.840 -0.243 0.000 0.851 186 L CB 1.078 43.073 42.059 -0.107 0.000 1.218 186 L HN 0.504 nan 8.230 nan 0.000 0.420 187 Y N 2.880 123.181 120.300 0.001 0.000 2.327 187 Y HA 0.336 4.829 4.550 -0.096 0.000 0.336 187 Y C 0.729 176.629 175.900 -0.000 0.000 1.035 187 Y CA -0.360 57.743 58.100 0.004 0.000 1.165 187 Y CB 0.728 39.166 38.460 -0.038 0.000 1.181 187 Y HN 0.653 nan 8.280 nan 0.000 0.494 188 N N 1.322 120.143 118.700 0.202 0.000 2.475 188 N HA 0.202 4.883 4.740 -0.098 0.000 0.267 188 N C 0.917 176.505 175.510 0.129 0.000 1.169 188 N CA 0.352 53.492 53.050 0.150 0.000 0.947 188 N CB 0.849 39.426 38.487 0.150 0.000 1.061 188 N HN 0.886 nan 8.380 nan 0.000 0.466 189 G N 2.121 110.926 108.800 0.007 0.000 2.796 189 G HA2 -0.028 3.873 3.960 -0.098 0.000 0.210 189 G HA3 -0.028 3.873 3.960 -0.098 0.000 0.210 189 G C -0.439 174.331 174.900 -0.217 0.000 1.146 189 G CA 0.121 45.118 45.100 -0.171 0.000 0.779 189 G HN 0.527 nan 8.290 nan 0.000 0.535 190 Y N 2.206 122.552 120.300 0.078 0.000 2.454 190 Y HA 0.276 4.765 4.550 -0.101 0.000 0.345 190 Y C 0.758 176.738 175.900 0.134 0.000 0.970 190 Y CA -1.724 56.423 58.100 0.079 0.000 1.204 190 Y CB 1.220 39.729 38.460 0.081 0.000 1.122 190 Y HN 0.015 nan 8.280 nan 0.000 0.514 191 D N 0.961 121.510 120.400 0.248 0.000 2.158 191 D HA -0.224 4.357 4.640 -0.098 0.000 0.197 191 D C 1.751 178.270 176.300 0.365 0.000 0.995 191 D CA 1.543 55.692 54.000 0.249 0.000 0.846 191 D CB 0.063 40.938 40.800 0.126 0.000 0.941 191 D HN 0.679 nan 8.370 nan 0.000 0.456 192 E N 1.123 121.489 120.200 0.276 0.000 2.472 192 E HA -0.130 4.161 4.350 -0.098 0.000 0.200 192 E C 1.693 178.411 176.600 0.197 0.000 1.046 192 E CA 0.475 56.999 56.400 0.206 0.000 0.871 192 E CB -0.447 29.320 29.700 0.112 0.000 0.806 192 E HN 0.564 nan 8.360 nan 0.000 0.533 193 I N -4.407 116.315 120.570 0.253 0.000 3.966 193 I HA 0.297 4.408 4.170 -0.098 0.000 0.324 193 I C 1.330 177.599 176.117 0.253 0.000 1.517 193 I CA -0.759 60.665 61.300 0.206 0.000 1.117 193 I CB -0.264 37.828 38.000 0.153 0.000 1.190 193 I HN -0.251 nan 8.210 nan 0.000 0.466 194 F N 3.197 123.259 119.950 0.188 0.000 2.045 194 F HA -0.341 4.130 4.527 -0.094 0.000 0.297 194 F C 2.525 178.407 175.800 0.135 0.000 1.114 194 F CA 2.734 60.849 58.000 0.193 0.000 1.207 194 F CB -0.206 38.984 39.000 0.317 0.000 0.964 194 F HN 0.237 nan 8.300 nan 0.000 0.486 195 A N -0.808 122.132 122.820 0.200 0.000 1.883 195 A HA -0.212 4.050 4.320 -0.098 0.000 0.217 195 A C 2.349 179.914 177.584 -0.030 0.000 1.186 195 A CA 2.281 54.341 52.037 0.038 0.000 0.624 195 A CB -1.345 17.716 19.000 0.101 0.000 0.822 195 A HN 0.468 nan 8.150 nan 0.000 0.444 196 S N -0.615 115.098 115.700 0.023 0.000 2.402 196 S HA -0.012 4.399 4.470 -0.098 0.000 0.229 196 S C 2.014 176.609 174.600 -0.009 0.000 1.021 196 S CA 0.944 59.153 58.200 0.014 0.000 0.974 196 S CB -0.501 62.724 63.200 0.042 0.000 0.800 196 S HN 0.781 nan 8.310 nan 0.000 0.484 197 G N 1.600 110.388 108.800 -0.020 0.000 2.402 197 G HA2 -0.092 3.810 3.960 -0.098 0.000 0.216 197 G HA3 -0.092 3.810 3.960 -0.098 0.000 0.216 197 G C 1.317 176.150 174.900 -0.111 0.000 1.162 197 G CA 0.403 45.481 45.100 -0.036 0.000 0.777 197 G HN 0.420 nan 8.290 nan 0.000 0.539 198 L N -0.392 120.692 121.223 -0.231 0.000 2.046 198 L HA -0.009 4.273 4.340 -0.098 0.000 0.208 198 L C 2.683 179.484 176.870 -0.115 0.000 1.077 198 L CA 0.448 55.148 54.840 -0.234 0.000 0.747 198 L CB -0.366 41.487 42.059 -0.344 0.000 0.896 198 L HN 0.213 nan 8.230 nan 0.000 0.432 199 L N 0.185 121.359 121.223 -0.083 0.000 2.131 199 L HA -0.131 4.151 4.340 -0.098 0.000 0.210 199 L C 2.494 179.351 176.870 -0.022 0.000 1.092 199 L CA 1.863 56.679 54.840 -0.040 0.000 0.759 199 L CB -0.561 41.484 42.059 -0.022 0.000 0.903 199 L HN 0.144 nan 8.230 nan 0.000 0.435 200 A N -1.706 121.105 122.820 -0.016 0.000 2.119 200 A HA 0.367 4.628 4.320 -0.098 0.000 0.216 200 A C 1.837 179.422 177.584 0.001 0.000 1.152 200 A CA 1.030 53.072 52.037 0.008 0.000 0.708 200 A CB -0.445 18.572 19.000 0.027 0.000 0.805 200 A HN 0.669 nan 8.150 nan 0.000 0.460 201 G N -2.779 106.008 108.800 -0.022 0.000 2.935 201 G HA2 0.295 4.197 3.960 -0.098 0.000 0.213 201 G HA3 0.295 4.197 3.960 -0.098 0.000 0.213 201 G C 0.416 175.292 174.900 -0.041 0.000 0.984 201 G CA 0.045 45.131 45.100 -0.023 0.000 0.790 201 G HN 1.229 nan 8.290 nan 0.000 0.538 202 A N 1.050 123.837 122.820 -0.055 0.000 2.466 202 A HA 0.508 4.769 4.320 -0.098 0.000 0.238 202 A C 0.887 178.417 177.584 -0.090 0.000 1.074 202 A CA 1.109 53.104 52.037 -0.069 0.000 0.774 202 A CB 0.249 19.207 19.000 -0.069 0.000 1.015 202 A HN 0.729 nan 8.150 nan 0.000 0.498 203 D N -0.381 119.967 120.400 -0.087 0.000 2.538 203 D HA 0.452 5.034 4.640 -0.098 0.000 0.231 203 D C 0.309 176.599 176.300 -0.018 0.000 1.229 203 D CA 0.530 54.490 54.000 -0.067 0.000 0.828 203 D CB 0.017 40.776 40.800 -0.067 0.000 1.035 203 D HN 0.919 nan 8.370 nan 0.000 0.495 204 G N -1.748 107.069 108.800 0.028 0.000 2.325 204 G HA2 0.578 4.479 3.960 -0.098 0.000 0.295 204 G HA3 0.578 4.479 3.960 -0.098 0.000 0.295 204 G C -1.111 174.029 174.900 0.400 0.000 1.274 204 G CA -0.350 44.889 45.100 0.231 0.000 0.857 204 G HN 0.596 nan 8.290 nan 0.000 0.499 205 G N -1.281 107.883 108.800 0.607 0.000 2.673 205 G HA2 0.631 4.532 3.960 -0.098 0.000 0.292 205 G HA3 0.631 4.532 3.960 -0.098 0.000 0.292 205 G C -1.820 173.275 174.900 0.325 0.000 1.450 205 G CA -0.589 44.858 45.100 0.578 0.000 0.837 205 G HN 0.785 nan 8.290 nan 0.000 0.505 206 I N 0.711 121.235 120.570 -0.077 0.000 2.447 206 I HA 0.692 4.804 4.170 -0.098 0.000 0.287 206 I C 0.312 175.944 176.117 -0.808 0.000 1.023 206 I CA -0.546 60.440 61.300 -0.522 0.000 1.083 206 I CB 2.353 39.862 38.000 -0.818 0.000 1.245 206 I HN 0.803 nan 8.210 nan 0.000 0.434 207 G N 2.149 110.080 108.800 -1.448 0.000 2.718 207 G HA2 0.369 4.270 3.960 -0.098 0.000 0.295 207 G HA3 0.369 4.270 3.960 -0.098 0.000 0.295 207 G C 0.289 174.616 174.900 -0.955 0.000 1.421 207 G CA -0.054 44.267 45.100 -1.299 0.000 0.902 207 G HN 0.583 nan 8.290 nan 0.000 0.501 208 S N -0.714 114.703 115.700 -0.471 0.000 2.387 208 S HA -0.138 4.273 4.470 -0.098 0.000 0.226 208 S C 2.249 176.763 174.600 -0.143 0.000 1.026 208 S CA 2.144 60.204 58.200 -0.233 0.000 0.972 208 S CB -0.616 62.569 63.200 -0.026 0.000 0.814 208 S HN 1.235 nan 8.310 nan 0.000 0.477 209 T N -1.786 112.703 114.554 -0.109 0.000 3.113 209 T HA 0.039 4.331 4.350 -0.098 0.000 0.263 209 T C 1.297 176.089 174.700 0.154 0.000 1.143 209 T CA 0.311 62.445 62.100 0.057 0.000 1.090 209 T CB -0.735 68.223 68.868 0.150 0.000 0.922 209 T HN 0.383 nan 8.240 nan 0.000 0.521 210 Y N 2.310 122.498 120.300 -0.186 0.000 2.421 210 Y HA 0.108 4.599 4.550 -0.099 0.000 0.292 210 Y C 2.331 178.195 175.900 -0.060 0.000 1.136 210 Y CA -0.683 57.315 58.100 -0.171 0.000 1.255 210 Y CB -1.093 37.210 38.460 -0.262 0.000 0.991 210 Y HN 0.364 nan 8.280 nan 0.000 0.552 211 N N 0.722 119.492 118.700 0.118 0.000 2.289 211 N HA -0.125 4.556 4.740 -0.098 0.000 0.184 211 N C 1.649 177.324 175.510 0.276 0.000 1.016 211 N CA 1.829 54.974 53.050 0.159 0.000 0.872 211 N CB -0.081 38.462 38.487 0.094 0.000 0.973 211 N HN 0.556 nan 8.380 nan 0.000 0.433 212 I N -2.649 118.032 120.570 0.185 0.000 4.181 212 I HA 0.255 4.366 4.170 -0.098 0.000 0.331 212 I C 1.027 177.134 176.117 -0.016 0.000 1.312 212 I CA 0.110 61.548 61.300 0.231 0.000 1.146 212 I CB 0.269 38.360 38.000 0.151 0.000 1.074 212 I HN -0.103 nan 8.210 nan 0.000 0.402 213 M N -0.429 118.985 119.600 -0.310 0.000 4.494 213 M HA 0.520 4.941 4.480 -0.098 0.000 0.546 213 M C 0.715 176.486 176.300 -0.881 0.000 2.065 213 M CA -0.125 54.506 55.300 -1.115 0.000 0.552 213 M CB -0.006 32.150 32.600 -0.740 0.000 1.463 213 M HN -0.059 nan 8.290 nan 0.000 0.596 214 G N 1.571 110.120 108.800 -0.419 0.000 2.450 214 G HA2 -0.221 3.680 3.960 -0.098 0.000 0.220 214 G HA3 -0.221 3.680 3.960 -0.098 0.000 0.220 214 G C 0.871 175.646 174.900 -0.209 0.000 1.130 214 G CA 1.380 46.367 45.100 -0.189 0.000 0.760 214 G HN 0.957 nan 8.290 nan 0.000 0.557 215 W N 0.752 122.012 121.300 -0.067 0.000 2.425 215 W HA 0.141 4.744 4.660 -0.096 0.000 0.277 215 W C 2.251 178.702 176.519 -0.114 0.000 1.231 215 W CA 0.463 57.757 57.345 -0.085 0.000 1.248 215 W CB -0.232 29.182 29.460 -0.076 0.000 1.117 215 W HN 0.026 nan 8.180 nan 0.000 0.568 216 R N -0.489 119.612 120.500 -0.665 0.000 2.090 216 R HA -0.113 4.168 4.340 -0.098 0.000 0.228 216 R C 2.042 178.045 176.300 -0.495 0.000 1.110 216 R CA 1.727 57.518 56.100 -0.515 0.000 0.973 216 R CB -0.876 28.983 30.300 -0.734 0.000 0.869 216 R HN 0.268 nan 8.270 nan 0.000 0.440 217 Y N 0.977 120.984 120.300 -0.488 0.000 2.242 217 Y HA -0.135 4.356 4.550 -0.098 0.000 0.291 217 Y C 2.609 178.331 175.900 -0.298 0.000 1.137 217 Y CA 0.910 58.623 58.100 -0.644 0.000 1.181 217 Y CB -0.123 37.535 38.460 -1.336 0.000 0.989 217 Y HN -0.026 nan 8.280 nan 0.000 0.527 218 Q N -0.346 119.403 119.800 -0.086 0.000 2.124 218 Q HA -0.117 4.164 4.340 -0.098 0.000 0.202 218 Q C 2.566 178.600 176.000 0.056 0.000 0.977 218 Q CA 1.375 57.191 55.803 0.022 0.000 0.850 218 Q CB -0.847 27.911 28.738 0.034 0.000 0.901 218 Q HN 0.614 nan 8.270 nan 0.000 0.429 219 G N 0.778 109.593 108.800 0.024 0.000 2.422 219 G HA2 -0.182 3.719 3.960 -0.098 0.000 0.218 219 G HA3 -0.182 3.719 3.960 -0.098 0.000 0.218 219 G C 1.553 176.484 174.900 0.052 0.000 1.146 219 G CA 0.384 45.507 45.100 0.038 0.000 0.769 219 G HN 0.283 nan 8.290 nan 0.000 0.547 220 I N 0.293 120.908 120.570 0.074 0.000 2.252 220 I HA -0.126 3.985 4.170 -0.098 0.000 0.245 220 I C 2.743 178.961 176.117 0.169 0.000 1.102 220 I CA 0.319 61.707 61.300 0.147 0.000 1.385 220 I CB -0.241 37.933 38.000 0.289 0.000 1.064 220 I HN 0.012 nan 8.210 nan 0.000 0.414 221 V N 1.278 121.332 119.914 0.232 0.000 2.255 221 V HA -0.350 3.711 4.120 -0.098 0.000 0.247 221 V C 2.571 178.716 176.094 0.086 0.000 1.051 221 V CA 2.214 64.609 62.300 0.159 0.000 1.018 221 V CB -0.700 31.233 31.823 0.183 0.000 0.641 221 V HN 0.434 nan 8.190 nan 0.000 0.445 222 K N 0.115 120.562 120.400 0.078 0.000 2.026 222 K HA -0.173 4.089 4.320 -0.098 0.000 0.208 222 K C 2.183 178.808 176.600 0.041 0.000 1.048 222 K CA 1.594 57.912 56.287 0.052 0.000 0.929 222 K CB -0.357 32.171 32.500 0.047 0.000 0.713 222 K HN 0.415 nan 8.250 nan 0.000 0.439 223 A N 1.293 124.139 122.820 0.043 0.000 1.902 223 A HA -0.112 4.150 4.320 -0.098 0.000 0.217 223 A C 2.111 179.712 177.584 0.027 0.000 1.181 223 A CA 1.279 53.336 52.037 0.032 0.000 0.623 223 A CB -0.569 18.450 19.000 0.032 0.000 0.818 223 A HN 0.334 nan 8.150 nan 0.000 0.443 224 L N -1.010 120.231 121.223 0.030 0.000 2.141 224 L HA -0.153 4.129 4.340 -0.098 0.000 0.209 224 L C 2.503 179.379 176.870 0.011 0.000 1.094 224 L CA 1.428 56.277 54.840 0.016 0.000 0.763 224 L CB -0.401 41.660 42.059 0.005 0.000 0.908 224 L HN 0.353 nan 8.230 nan 0.000 0.437 225 K N 0.273 120.683 120.400 0.017 0.000 2.147 225 K HA -0.151 4.110 4.320 -0.098 0.000 0.205 225 K C 1.456 178.063 176.600 0.012 0.000 1.049 225 K CA 1.156 57.451 56.287 0.013 0.000 0.936 225 K CB 0.032 32.543 32.500 0.019 0.000 0.722 225 K HN 0.391 nan 8.250 nan 0.000 0.446 226 E N -0.480 119.729 120.200 0.014 0.000 2.465 226 E HA 0.056 4.348 4.350 -0.098 0.000 0.191 226 E C 0.596 177.202 176.600 0.010 0.000 1.053 226 E CA 0.193 56.600 56.400 0.012 0.000 0.869 226 E CB 0.538 30.246 29.700 0.014 0.000 0.977 226 E HN 0.419 nan 8.360 nan 0.000 0.483 227 G N 2.735 111.541 108.800 0.009 0.000 2.168 227 G HA2 -0.285 3.616 3.960 -0.098 0.000 0.257 227 G HA3 -0.285 3.616 3.960 -0.098 0.000 0.257 227 G C 0.008 174.913 174.900 0.008 0.000 0.997 227 G CA 0.488 45.593 45.100 0.007 0.000 0.708 227 G HN 0.323 nan 8.290 nan 0.000 0.520 228 D N 0.822 121.229 120.400 0.011 0.000 2.563 228 D HA 0.321 4.902 4.640 -0.098 0.000 0.222 228 D C 1.929 178.237 176.300 0.013 0.000 1.145 228 D CA -0.827 53.180 54.000 0.012 0.000 1.001 228 D CB -0.337 40.471 40.800 0.013 0.000 1.049 228 D HN 0.107 nan 8.370 nan 0.000 0.515 229 I N 1.621 122.197 120.570 0.011 0.000 2.151 229 I HA -0.274 3.837 4.170 -0.098 0.000 0.243 229 I C 2.123 178.247 176.117 0.012 0.000 1.080 229 I CA 1.119 62.426 61.300 0.011 0.000 1.339 229 I CB -0.855 37.150 38.000 0.008 0.000 1.039 229 I HN 0.395 nan 8.210 nan 0.000 0.409 230 Q N 0.735 120.542 119.800 0.010 0.000 2.061 230 Q HA -0.179 4.102 4.340 -0.098 0.000 0.204 230 Q C 2.236 178.242 176.000 0.010 0.000 0.984 230 Q CA 2.645 58.454 55.803 0.009 0.000 0.846 230 Q CB -0.380 28.363 28.738 0.008 0.000 0.902 230 Q HN 0.462 nan 8.270 nan 0.000 0.421 231 T N 0.007 114.568 114.554 0.012 0.000 2.777 231 T HA -0.089 4.203 4.350 -0.098 0.000 0.266 231 T C 1.697 176.405 174.700 0.013 0.000 1.040 231 T CA 1.157 63.264 62.100 0.012 0.000 1.141 231 T CB -0.527 68.350 68.868 0.015 0.000 0.868 231 T HN 0.449 nan 8.240 nan 0.000 0.444 232 A N 1.573 124.405 122.820 0.020 0.000 1.883 232 A HA -0.197 4.064 4.320 -0.098 0.000 0.217 232 A C 2.298 179.897 177.584 0.026 0.000 1.186 232 A CA 1.628 53.684 52.037 0.031 0.000 0.624 232 A CB -0.685 18.337 19.000 0.037 0.000 0.822 232 A HN 0.548 nan 8.150 nan 0.000 0.444 233 Q N -0.443 119.369 119.800 0.021 0.000 2.050 233 Q HA -0.183 4.098 4.340 -0.098 0.000 0.202 233 Q C 2.133 178.138 176.000 0.008 0.000 0.980 233 Q CA 1.723 57.537 55.803 0.018 0.000 0.840 233 Q CB -0.221 28.526 28.738 0.015 0.000 0.898 233 Q HN 0.650 nan 8.270 nan 0.000 0.424 234 K N 0.543 120.945 120.400 0.003 0.000 2.063 234 K HA -0.144 4.118 4.320 -0.098 0.000 0.208 234 K C 2.081 178.669 176.600 -0.020 0.000 1.048 234 K CA 1.102 57.387 56.287 -0.004 0.000 0.928 234 K CB -0.135 32.365 32.500 0.000 0.000 0.713 234 K HN 0.152 nan 8.250 nan 0.000 0.442 235 L N 0.558 121.763 121.223 -0.030 0.000 2.056 235 L HA -0.212 4.070 4.340 -0.098 0.000 0.207 235 L C 2.714 179.517 176.870 -0.112 0.000 1.078 235 L CA 1.059 55.851 54.840 -0.080 0.000 0.749 235 L CB -0.298 41.707 42.059 -0.090 0.000 0.901 235 L HN 0.185 nan 8.230 nan 0.000 0.433 236 Q N -0.200 119.570 119.800 -0.050 0.000 2.124 236 Q HA -0.174 4.107 4.340 -0.098 0.000 0.202 236 Q C 2.059 178.047 176.000 -0.019 0.000 0.977 236 Q CA 2.297 58.089 55.803 -0.019 0.000 0.850 236 Q CB -0.310 28.463 28.738 0.059 0.000 0.901 236 Q HN 0.325 nan 8.270 nan 0.000 0.429 237 T N 0.936 115.482 114.554 -0.013 0.000 2.746 237 T HA -0.120 4.172 4.350 -0.098 0.000 0.267 237 T C 1.350 176.037 174.700 -0.022 0.000 1.039 237 T CA 1.359 63.454 62.100 -0.007 0.000 1.142 237 T CB -0.174 68.693 68.868 -0.002 0.000 0.866 237 T HN 0.305 nan 8.240 nan 0.000 0.444 238 E N 0.585 120.759 120.200 -0.043 0.000 2.110 238 E HA -0.074 4.217 4.350 -0.098 0.000 0.193 238 E C 2.546 179.103 176.600 -0.072 0.000 0.988 238 E CA 0.637 57.007 56.400 -0.050 0.000 0.804 238 E CB -0.672 28.993 29.700 -0.059 0.000 0.745 238 E HN 0.498 nan 8.360 nan 0.000 0.458 239 C N 0.937 120.163 119.300 -0.123 0.000 2.429 239 C HA -0.072 4.330 4.460 -0.098 0.000 0.277 239 C C 2.375 177.358 174.990 -0.012 0.000 1.262 239 C CA 0.541 59.483 59.018 -0.126 0.000 1.733 239 C CB -1.294 26.294 27.740 -0.253 0.000 2.010 239 C HN 0.511 nan 8.230 nan 0.000 0.483 240 N N 0.308 119.011 118.700 0.005 0.000 2.309 240 N HA -0.117 4.564 4.740 -0.098 0.000 0.182 240 N C 1.704 177.222 175.510 0.014 0.000 1.018 240 N CA 0.816 53.883 53.050 0.028 0.000 0.876 240 N CB -0.093 38.413 38.487 0.031 0.000 0.972 240 N HN 0.605 nan 8.380 nan 0.000 0.434 241 K N 0.612 121.013 120.400 0.002 0.000 2.097 241 K HA -0.048 4.214 4.320 -0.098 0.000 0.205 241 K C 1.981 178.582 176.600 0.003 0.000 1.050 241 K CA 0.750 57.039 56.287 0.002 0.000 0.938 241 K CB 0.030 32.531 32.500 0.001 0.000 0.718 241 K HN -0.006 nan 8.250 nan 0.000 0.442 242 V N 1.636 121.552 119.914 0.002 0.000 2.307 242 V HA -0.213 3.848 4.120 -0.098 0.000 0.245 242 V C 2.116 178.217 176.094 0.012 0.000 1.045 242 V CA 1.520 63.825 62.300 0.008 0.000 1.024 242 V CB -0.300 31.527 31.823 0.007 0.000 0.651 242 V HN 0.263 nan 8.190 nan 0.000 0.449 243 I N 0.101 120.687 120.570 0.027 0.000 2.286 243 I HA -0.236 3.876 4.170 -0.098 0.000 0.248 243 I C 2.249 178.367 176.117 0.001 0.000 1.115 243 I CA 1.452 62.770 61.300 0.030 0.000 1.392 243 I CB -0.484 37.554 38.000 0.062 0.000 1.065 243 I HN 0.318 nan 8.210 nan 0.000 0.418 244 D N 0.735 121.134 120.400 -0.002 0.000 2.116 244 D HA -0.210 4.372 4.640 -0.098 0.000 0.193 244 D C 1.975 178.249 176.300 -0.044 0.000 0.998 244 D CA 1.262 55.252 54.000 -0.017 0.000 0.836 244 D CB -0.328 40.467 40.800 -0.008 0.000 0.951 244 D HN 0.180 nan 8.370 nan 0.000 0.449 245 L N 0.447 121.642 121.223 -0.046 0.000 2.027 245 L HA -0.075 4.207 4.340 -0.098 0.000 0.206 245 L C 2.142 178.929 176.870 -0.139 0.000 1.074 245 L CA 1.386 56.171 54.840 -0.092 0.000 0.745 245 L CB -0.572 41.456 42.059 -0.052 0.000 0.898 245 L HN 0.039 nan 8.230 nan 0.000 0.433 246 L N -0.908 120.268 121.223 -0.078 0.000 2.079 246 L HA -0.246 4.035 4.340 -0.098 0.000 0.210 246 L C 2.534 179.344 176.870 -0.101 0.000 1.081 246 L CA 1.429 56.224 54.840 -0.076 0.000 0.752 246 L CB -0.512 41.535 42.059 -0.020 0.000 0.896 246 L HN 0.311 nan 8.230 nan 0.000 0.433 247 I N -0.371 120.149 120.570 -0.083 0.000 2.315 247 I HA -0.268 3.844 4.170 -0.098 0.000 0.248 247 I C 2.494 178.545 176.117 -0.109 0.000 1.117 247 I CA 1.274 62.527 61.300 -0.079 0.000 1.404 247 I CB -0.192 37.778 38.000 -0.050 0.000 1.071 247 I HN 0.216 nan 8.210 nan 0.000 0.419 248 K N 0.235 120.538 120.400 -0.161 0.000 2.097 248 K HA -0.138 4.124 4.320 -0.098 0.000 0.205 248 K C 2.107 178.484 176.600 -0.372 0.000 1.050 248 K CA 1.987 58.139 56.287 -0.225 0.000 0.938 248 K CB -0.237 32.095 32.500 -0.280 0.000 0.718 248 K HN 0.453 nan 8.250 nan 0.000 0.442 249 T N -2.286 111.990 114.554 -0.463 0.000 3.043 249 T HA 0.135 4.426 4.350 -0.098 0.000 0.263 249 T C 0.811 175.440 174.700 -0.118 0.000 1.094 249 T CA 0.397 62.260 62.100 -0.395 0.000 1.127 249 T CB 0.188 68.875 68.868 -0.302 0.000 0.905 249 T HN 0.277 nan 8.240 nan 0.000 0.490 250 G N 0.027 108.759 108.800 -0.112 0.000 3.367 250 G HA2 0.021 3.923 3.960 -0.098 0.000 0.686 250 G HA3 0.021 3.923 3.960 -0.098 0.000 0.686 250 G C 0.159 174.984 174.900 -0.125 0.000 1.146 250 G CA -0.489 44.559 45.100 -0.088 0.000 0.913 250 G HN 0.215 nan 8.290 nan 0.000 0.554 251 V N 3.282 123.083 119.914 -0.188 0.000 2.237 251 V HA -0.091 3.970 4.120 -0.098 0.000 0.245 251 V C 2.681 178.771 176.094 -0.008 0.000 1.046 251 V CA 2.647 64.870 62.300 -0.128 0.000 1.007 251 V CB -0.823 30.909 31.823 -0.151 0.000 0.638 251 V HN 0.702 nan 8.190 nan 0.000 0.445 252 F N 1.598 121.453 119.950 -0.159 0.000 2.102 252 F HA -0.140 4.327 4.527 -0.099 0.000 0.298 252 F C 2.648 178.347 175.800 -0.170 0.000 1.105 252 F CA 1.676 59.557 58.000 -0.197 0.000 1.239 252 F CB -1.394 37.406 39.000 -0.334 0.000 0.991 252 F HN 0.239 nan 8.300 nan 0.000 0.474 253 R N 0.242 120.735 120.500 -0.012 0.000 2.096 253 R HA -0.009 4.273 4.340 -0.098 0.000 0.235 253 R C 2.453 178.763 176.300 0.016 0.000 1.127 253 R CA 1.444 57.536 56.100 -0.012 0.000 0.968 253 R CB -1.588 28.699 30.300 -0.021 0.000 0.861 253 R HN 0.253 nan 8.270 nan 0.000 0.440 254 G N 1.898 110.703 108.800 0.010 0.000 2.421 254 G HA2 -0.190 3.711 3.960 -0.098 0.000 0.216 254 G HA3 -0.190 3.711 3.960 -0.098 0.000 0.216 254 G C 1.538 176.467 174.900 0.049 0.000 1.171 254 G CA 0.807 45.922 45.100 0.025 0.000 0.775 254 G HN 0.181 nan 8.290 nan 0.000 0.543 255 L N -0.014 121.240 121.223 0.052 0.000 2.046 255 L HA -0.076 4.205 4.340 -0.098 0.000 0.208 255 L C 2.969 179.863 176.870 0.039 0.000 1.077 255 L CA 1.398 56.272 54.840 0.057 0.000 0.747 255 L CB -0.286 41.812 42.059 0.064 0.000 0.896 255 L HN 0.167 nan 8.230 nan 0.000 0.432 256 K N -0.818 119.594 120.400 0.020 0.000 2.147 256 K HA -0.123 4.139 4.320 -0.098 0.000 0.205 256 K C 2.065 178.667 176.600 0.004 0.000 1.049 256 K CA 1.644 57.927 56.287 -0.007 0.000 0.936 256 K CB -0.202 32.284 32.500 -0.024 0.000 0.722 256 K HN 0.283 nan 8.250 nan 0.000 0.446 257 T N 0.818 115.385 114.554 0.022 0.000 2.777 257 T HA -0.079 4.213 4.350 -0.098 0.000 0.266 257 T C 1.966 176.720 174.700 0.089 0.000 1.040 257 T CA 0.934 63.047 62.100 0.022 0.000 1.141 257 T CB -0.048 68.862 68.868 0.071 0.000 0.868 257 T HN -0.058 nan 8.240 nan 0.000 0.444 258 V N 1.539 121.535 119.914 0.137 0.000 2.343 258 V HA -0.093 3.968 4.120 -0.098 0.000 0.247 258 V C 2.438 178.586 176.094 0.090 0.000 1.051 258 V CA 1.391 63.798 62.300 0.179 0.000 1.036 258 V CB -0.627 31.276 31.823 0.132 0.000 0.654 258 V HN 0.432 nan 8.190 nan 0.000 0.451 259 L N -0.573 120.660 121.223 0.016 0.000 2.131 259 L HA -0.206 4.075 4.340 -0.098 0.000 0.210 259 L C 2.578 179.401 176.870 -0.078 0.000 1.092 259 L CA 1.849 56.636 54.840 -0.088 0.000 0.759 259 L CB -0.804 41.200 42.059 -0.091 0.000 0.903 259 L HN 0.496 nan 8.230 nan 0.000 0.435 260 H N -0.775 118.209 119.070 -0.144 0.000 2.357 260 H HA -0.205 4.293 4.556 -0.098 0.000 0.301 260 H C 2.054 177.277 175.328 -0.175 0.000 1.082 260 H CA 1.781 57.709 56.048 -0.199 0.000 1.342 260 H CB 0.122 29.708 29.762 -0.293 0.000 1.389 260 H HN 0.264 nan 8.280 nan 0.000 0.511 261 Y N 0.302 120.514 120.300 -0.146 0.000 2.509 261 Y HA -0.050 4.441 4.550 -0.098 0.000 0.293 261 Y C 2.355 178.162 175.900 -0.156 0.000 1.133 261 Y CA 0.730 58.723 58.100 -0.179 0.000 1.283 261 Y CB -0.045 38.384 38.460 -0.051 0.000 1.001 261 Y HN 0.226 nan 8.280 nan 0.000 0.555 262 M N -0.697 118.892 119.600 -0.017 0.000 2.494 262 M HA 0.059 4.480 4.480 -0.098 0.000 0.232 262 M C 0.054 176.265 176.300 -0.148 0.000 1.137 262 M CA 0.571 55.822 55.300 -0.081 0.000 1.012 262 M CB 0.070 32.574 32.600 -0.160 0.000 1.567 262 M HN 0.052 nan 8.290 nan 0.000 0.486 263 D N -0.080 120.222 120.400 -0.163 0.000 2.746 263 D HA -0.141 4.440 4.640 -0.098 0.000 0.236 263 D C 0.119 176.333 176.300 -0.143 0.000 1.129 263 D CA 0.321 54.231 54.000 -0.148 0.000 0.691 263 D CB -0.884 39.859 40.800 -0.096 0.000 1.077 263 D HN 0.213 nan 8.370 nan 0.000 0.432 264 V N -1.219 118.583 119.914 -0.188 0.000 2.806 264 V HA 0.229 4.290 4.120 -0.098 0.000 0.239 264 V C 1.137 177.172 176.094 -0.100 0.000 1.113 264 V CA 0.586 62.769 62.300 -0.195 0.000 1.137 264 V CB 0.774 32.352 31.823 -0.409 0.000 0.865 264 V HN 0.169 nan 8.190 nan 0.000 0.482 265 V N 0.485 120.358 119.914 -0.069 0.000 2.435 265 V HA 0.318 4.379 4.120 -0.098 0.000 0.290 265 V C 1.178 177.309 176.094 0.063 0.000 1.030 265 V CA 0.199 62.485 62.300 -0.023 0.000 0.881 265 V CB 1.584 33.382 31.823 -0.042 0.000 0.983 265 V HN 0.312 nan 8.190 nan 0.000 0.445 266 S N 3.322 119.044 115.700 0.037 0.000 2.356 266 S HA -0.017 4.394 4.470 -0.098 0.000 0.223 266 S C 0.515 175.120 174.600 0.009 0.000 1.032 266 S CA 1.009 59.250 58.200 0.069 0.000 1.005 266 S CB 0.136 63.349 63.200 0.021 0.000 0.867 266 S HN 0.535 nan 8.310 nan 0.000 0.449 267 V N 3.165 123.034 119.914 -0.076 0.000 2.483 267 V HA 0.306 4.368 4.120 -0.098 0.000 0.297 267 V C -2.157 173.846 176.094 -0.151 0.000 1.027 267 V CA -1.562 60.633 62.300 -0.176 0.000 0.855 267 V CB 1.979 33.757 31.823 -0.074 0.000 0.995 267 V HN 0.137 nan 8.190 nan 0.000 0.424 268 P HA 0.149 nan 4.420 nan 0.000 0.255 268 P C 0.015 177.290 177.300 -0.041 0.000 1.427 268 P CA -0.009 63.015 63.100 -0.127 0.000 0.863 268 P CB 0.217 31.814 31.700 -0.172 0.000 1.444 269 L N -0.189 121.038 121.223 0.006 0.000 2.417 269 L HA 0.206 4.487 4.340 -0.098 0.000 0.268 269 L C 0.942 177.932 176.870 0.200 0.000 1.158 269 L CA -0.386 54.504 54.840 0.082 0.000 0.819 269 L CB 0.426 42.536 42.059 0.085 0.000 1.112 269 L HN 0.025 nan 8.230 nan 0.000 0.458 270 C N 1.769 121.174 119.300 0.175 0.000 2.349 270 C HA 0.483 4.884 4.460 -0.098 0.000 0.361 270 C C 0.547 175.663 174.990 0.210 0.000 1.189 270 C CA -0.838 58.325 59.018 0.242 0.000 2.155 270 C CB 1.585 29.341 27.740 0.027 0.000 2.336 270 C HN 0.713 nan 8.230 nan 0.000 0.540 271 R N 1.628 122.223 120.500 0.158 0.000 2.459 271 R HA 0.241 4.523 4.340 -0.098 0.000 0.281 271 R C -0.224 176.153 176.300 0.128 0.000 1.050 271 R CA -0.530 55.533 56.100 -0.062 0.000 1.055 271 R CB 0.528 30.607 30.300 -0.368 0.000 1.045 271 R HN 0.561 nan 8.270 nan 0.000 0.495 272 K N 2.881 123.296 120.400 0.025 0.000 2.469 272 K HA 0.005 4.266 4.320 -0.098 0.000 0.274 272 K C -1.290 175.302 176.600 -0.013 0.000 0.983 272 K CA -0.931 55.370 56.287 0.024 0.000 0.974 272 K CB 0.264 32.758 32.500 -0.010 0.000 0.913 272 K HN 0.455 nan 8.250 nan 0.000 0.493 273 P HA -0.001 nan 4.420 nan 0.000 0.245 273 P C -0.191 177.066 177.300 -0.071 0.000 1.212 273 P CA 0.093 63.139 63.100 -0.089 0.000 0.774 273 P CB 0.159 31.782 31.700 -0.129 0.000 0.999 274 F N 1.389 121.361 119.950 0.036 0.000 2.529 274 F HA 0.347 4.814 4.527 -0.099 0.000 0.365 274 F C 1.821 177.642 175.800 0.035 0.000 1.102 274 F CA 0.468 58.495 58.000 0.045 0.000 1.271 274 F CB 0.205 39.256 39.000 0.084 0.000 1.120 274 F HN -0.083 nan 8.300 nan 0.000 0.579 275 G N 3.232 112.173 108.800 0.235 0.000 2.531 275 G HA2 0.604 4.506 3.960 -0.098 0.000 0.313 275 G HA3 0.604 4.506 3.960 -0.098 0.000 0.313 275 G C -2.614 172.368 174.900 0.137 0.000 1.238 275 G CA -1.309 43.876 45.100 0.142 0.000 0.994 275 G HN 0.423 nan 8.290 nan 0.000 0.493 276 P HA 0.270 nan 4.420 nan 0.000 0.276 276 P C -0.191 177.164 177.300 0.092 0.000 1.261 276 P CA -0.394 62.752 63.100 0.078 0.000 0.800 276 P CB 1.144 32.876 31.700 0.053 0.000 1.066 277 V N 1.601 121.569 119.914 0.091 0.000 2.637 277 V HA -0.008 4.054 4.120 -0.098 0.000 0.296 277 V C 1.068 177.251 176.094 0.148 0.000 1.046 277 V CA 0.132 62.513 62.300 0.136 0.000 1.066 277 V CB -0.032 31.875 31.823 0.139 0.000 0.968 277 V HN 0.611 nan 8.190 nan 0.000 0.483 278 D N 3.608 124.131 120.400 0.205 0.000 2.417 278 D HA -0.000 4.581 4.640 -0.098 0.000 0.250 278 D C 1.207 177.540 176.300 0.055 0.000 1.166 278 D CA 0.155 54.215 54.000 0.100 0.000 0.881 278 D CB 0.991 41.820 40.800 0.049 0.000 1.164 278 D HN 0.679 nan 8.370 nan 0.000 0.467 279 E N 2.771 122.981 120.200 0.016 0.000 2.219 279 E HA -0.258 4.033 4.350 -0.098 0.000 0.198 279 E C 1.780 178.365 176.600 -0.025 0.000 0.998 279 E CA 1.073 57.486 56.400 0.022 0.000 0.818 279 E CB 0.009 29.717 29.700 0.015 0.000 0.741 279 E HN 0.608 nan 8.360 nan 0.000 0.477 280 K N 0.130 120.436 120.400 -0.157 0.000 2.360 280 K HA -0.160 4.102 4.320 -0.098 0.000 0.201 280 K C 0.992 177.477 176.600 -0.191 0.000 1.046 280 K CA 1.249 57.401 56.287 -0.224 0.000 0.945 280 K CB -0.130 32.151 32.500 -0.366 0.000 0.750 280 K HN 0.165 nan 8.250 nan 0.000 0.464 281 Y N 1.213 121.541 120.300 0.047 0.000 2.482 281 Y HA 0.217 4.709 4.550 -0.097 0.000 0.270 281 Y C 1.736 177.678 175.900 0.071 0.000 1.152 281 Y CA -0.366 57.765 58.100 0.051 0.000 1.292 281 Y CB -0.084 38.408 38.460 0.053 0.000 1.070 281 Y HN -0.087 nan 8.280 nan 0.000 0.528 282 L N 0.962 122.315 121.223 0.215 0.000 2.042 282 L HA -0.164 4.118 4.340 -0.098 0.000 0.210 282 L C -0.216 176.721 176.870 0.110 0.000 1.076 282 L CA 1.196 56.173 54.840 0.228 0.000 0.749 282 L CB -1.752 40.453 42.059 0.245 0.000 0.893 282 L HN 0.138 nan 8.230 nan 0.000 0.432 283 P HA -0.180 nan 4.420 nan 0.000 0.216 283 P C 1.202 178.491 177.300 -0.018 0.000 1.153 283 P CA 1.471 64.562 63.100 -0.016 0.000 0.848 283 P CB 0.064 31.765 31.700 0.001 0.000 0.787 284 E N -0.271 119.960 120.200 0.051 0.000 2.106 284 E HA -0.094 4.197 4.350 -0.098 0.000 0.192 284 E C 2.249 178.873 176.600 0.040 0.000 0.984 284 E CA 0.798 57.230 56.400 0.054 0.000 0.806 284 E CB -0.503 29.260 29.700 0.106 0.000 0.750 284 E HN 0.233 nan 8.360 nan 0.000 0.458 285 L N 0.833 122.103 121.223 0.079 0.000 2.093 285 L HA -0.152 4.129 4.340 -0.098 0.000 0.208 285 L C 2.585 179.464 176.870 0.015 0.000 1.085 285 L CA 1.059 55.964 54.840 0.108 0.000 0.755 285 L CB -0.273 41.925 42.059 0.231 0.000 0.904 285 L HN 0.027 nan 8.230 nan 0.000 0.435 286 K N 0.538 120.787 120.400 -0.252 0.000 2.097 286 K HA -0.140 4.122 4.320 -0.098 0.000 0.205 286 K C 2.152 178.582 176.600 -0.283 0.000 1.050 286 K CA 1.176 57.045 56.287 -0.697 0.000 0.938 286 K CB -0.042 31.794 32.500 -1.106 0.000 0.718 286 K HN 0.236 nan 8.250 nan 0.000 0.442 287 A N 1.321 124.049 122.820 -0.154 0.000 1.902 287 A HA -0.138 4.123 4.320 -0.098 0.000 0.217 287 A C 2.027 179.596 177.584 -0.024 0.000 1.181 287 A CA 1.298 53.291 52.037 -0.073 0.000 0.623 287 A CB -0.592 18.385 19.000 -0.038 0.000 0.818 287 A HN 0.398 nan 8.150 nan 0.000 0.443 288 L N -0.110 121.113 121.223 -0.001 0.000 2.017 288 L HA -0.043 4.239 4.340 -0.098 0.000 0.208 288 L C 2.632 179.540 176.870 0.063 0.000 1.073 288 L CA 2.262 57.126 54.840 0.039 0.000 0.745 288 L CB -0.952 41.138 42.059 0.052 0.000 0.894 288 L HN 0.330 nan 8.230 nan 0.000 0.432 289 A N -1.034 121.821 122.820 0.059 0.000 1.908 289 A HA -0.246 4.015 4.320 -0.098 0.000 0.218 289 A C 2.173 179.798 177.584 0.068 0.000 1.181 289 A CA 1.813 53.905 52.037 0.091 0.000 0.627 289 A CB -0.594 18.479 19.000 0.122 0.000 0.818 289 A HN 0.634 nan 8.150 nan 0.000 0.445 290 Q N -0.739 119.070 119.800 0.016 0.000 2.079 290 Q HA -0.227 4.054 4.340 -0.098 0.000 0.200 290 Q C 2.244 178.268 176.000 0.039 0.000 0.974 290 Q CA 1.833 57.643 55.803 0.012 0.000 0.840 290 Q CB -0.486 28.238 28.738 -0.023 0.000 0.898 290 Q HN 0.924 nan 8.270 nan 0.000 0.430 291 Q N 0.468 120.297 119.800 0.049 0.000 2.050 291 Q HA -0.138 4.143 4.340 -0.098 0.000 0.202 291 Q C 2.191 178.263 176.000 0.120 0.000 0.980 291 Q CA 1.060 56.903 55.803 0.068 0.000 0.840 291 Q CB -0.071 28.706 28.738 0.064 0.000 0.898 291 Q HN 0.334 nan 8.270 nan 0.000 0.424 292 L N -0.094 121.235 121.223 0.176 0.000 2.083 292 L HA -0.188 4.094 4.340 -0.098 0.000 0.209 292 L C 2.613 179.624 176.870 0.235 0.000 1.083 292 L CA 1.009 56.044 54.840 0.325 0.000 0.752 292 L CB -0.298 41.996 42.059 0.392 0.000 0.899 292 L HN 0.384 nan 8.230 nan 0.000 0.433 293 M N -1.169 118.516 119.600 0.143 0.000 2.200 293 M HA -0.188 4.233 4.480 -0.098 0.000 0.265 293 M C 2.241 178.546 176.300 0.009 0.000 1.066 293 M CA 1.548 56.892 55.300 0.074 0.000 1.127 293 M CB -0.254 32.381 32.600 0.059 0.000 1.379 293 M HN 0.249 nan 8.290 nan 0.000 0.420 294 Q N 0.065 119.877 119.800 0.020 0.000 2.224 294 Q HA -0.163 4.118 4.340 -0.098 0.000 0.203 294 Q C 1.586 177.569 176.000 -0.028 0.000 0.970 294 Q CA 1.036 56.837 55.803 -0.004 0.000 0.865 294 Q CB -0.060 28.684 28.738 0.010 0.000 0.922 294 Q HN 0.558 nan 8.270 nan 0.000 0.445 295 E N 0.039 120.230 120.200 -0.015 0.000 2.347 295 E HA -0.101 4.190 4.350 -0.098 0.000 0.196 295 E C 1.442 177.891 176.600 -0.253 0.000 1.008 295 E CA 0.307 56.673 56.400 -0.056 0.000 0.852 295 E CB 0.351 30.118 29.700 0.112 0.000 0.783 295 E HN 0.145 nan 8.360 nan 0.000 0.505 296 R N -0.263 120.056 120.500 -0.302 0.000 2.300 296 R HA 0.160 4.441 4.340 -0.098 0.000 0.199 296 R C 0.939 177.111 176.300 -0.213 0.000 0.920 296 R CA 0.679 56.547 56.100 -0.386 0.000 1.046 296 R CB 0.210 30.280 30.300 -0.383 0.000 0.984 296 R HN 0.155 nan 8.270 nan 0.000 0.493 297 G N 0.000 108.717 108.800 -0.138 0.000 5.446 297 G HA2 0.000 3.901 3.960 -0.098 0.000 0.244 297 G HA3 0.000 3.901 3.960 -0.098 0.000 0.244 297 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925