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 3lch_1_C DATA FIRST_RESID 3 DATA SEQUENCE TNLRGVMAAL LTPFDQQQAL DKASLRRLVQ FNIQQGIDGL YVGGSTGEAF DATA SEQUENCE VQSLSEREQV LEIVAEEAKG KIKLIAHVGC VSTAESQQLA ASAKRYGFDA DATA SEQUENCE VSAVTPFYYP FSFEEHCDHY RAIIDSADGL PMVVYNIPAL SGVKLTLDQI DATA SEQUENCE NTLVTLPGVG ALKQTSGDLY QMEQIRREHP DLVLYNGYDE IFASGLLAGA DATA SEQUENCE DGGIGSTYNI MGWRYQGIVK ALKEGDIQTA QKLQTECNKV IDLLIKTGRF DATA SEQUENCE RGLKTVLHYM DVVSVPLCRK PFGPVDEKYL PELKALAQQL MQER 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 0.000 174.714 174.700 0.024 0.000 1.109 3 T CA 0.000 62.112 62.100 0.020 0.000 1.349 3 T CB 0.000 68.881 68.868 0.022 0.000 0.612 4 N N -0.433 118.284 118.700 0.030 0.000 3.278 4 N HA 0.615 5.355 4.740 -0.001 0.000 0.307 4 N C -0.435 175.109 175.510 0.057 0.000 1.551 4 N CA -1.199 51.872 53.050 0.035 0.000 0.794 4 N CB 0.356 38.855 38.487 0.021 0.000 1.770 4 N HN 0.574 nan 8.380 nan 0.000 0.612 5 L N -0.919 120.345 121.223 0.069 0.000 2.700 5 L HA 0.373 4.712 4.340 -0.001 0.000 0.234 5 L C 0.179 177.144 176.870 0.157 0.000 1.156 5 L CA -0.284 54.636 54.840 0.134 0.000 0.946 5 L CB -0.279 41.887 42.059 0.178 0.000 1.216 5 L HN 0.248 nan 8.230 nan 0.000 0.493 6 R N 0.634 121.175 120.500 0.069 0.000 2.539 6 R HA 0.581 4.921 4.340 -0.001 0.000 0.275 6 R C 0.385 176.765 176.300 0.133 0.000 1.077 6 R CA 0.388 56.514 56.100 0.044 0.000 1.097 6 R CB 0.812 31.110 30.300 -0.004 0.000 1.018 6 R HN 0.175 nan 8.270 nan 0.000 0.483 7 G N 0.049 108.963 108.800 0.189 0.000 2.357 7 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.289 7 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.289 7 G C -1.593 173.463 174.900 0.261 0.000 1.302 7 G CA -1.058 44.159 45.100 0.195 0.000 0.936 7 G HN 0.371 nan 8.290 nan 0.000 0.513 8 V N 2.148 122.167 119.914 0.176 0.000 2.334 8 V HA 0.530 4.649 4.120 -0.001 0.000 0.267 8 V C 0.211 176.391 176.094 0.143 0.000 1.040 8 V CA -0.287 62.091 62.300 0.130 0.000 0.866 8 V CB 0.861 32.640 31.823 -0.072 0.000 1.019 8 V HN 0.586 nan 8.190 nan 0.000 0.468 9 M N 4.210 123.939 119.600 0.215 0.000 2.205 9 M HA 0.614 5.093 4.480 -0.001 0.000 0.344 9 M C 0.067 176.460 176.300 0.156 0.000 1.085 9 M CA -0.524 54.848 55.300 0.119 0.000 1.001 9 M CB 1.518 34.090 32.600 -0.046 0.000 1.626 9 M HN 0.548 nan 8.290 nan 0.000 0.442 10 A N 2.714 125.617 122.820 0.138 0.000 2.366 10 A HA 0.699 5.018 4.320 -0.001 0.000 0.272 10 A C 0.366 177.901 177.584 -0.082 0.000 1.135 10 A CA -0.559 51.499 52.037 0.034 0.000 0.804 10 A CB 0.247 19.305 19.000 0.096 0.000 1.064 10 A HN 0.938 nan 8.150 nan 0.000 0.499 11 A N 2.878 125.567 122.820 -0.219 0.000 2.376 11 A HA 0.475 4.795 4.320 -0.001 0.000 0.298 11 A C 0.060 177.582 177.584 -0.103 0.000 1.271 11 A CA -0.324 51.639 52.037 -0.123 0.000 0.926 11 A CB -0.464 18.410 19.000 -0.210 0.000 1.141 11 A HN 1.088 nan 8.150 nan 0.000 0.539 12 L N 3.410 124.598 121.223 -0.059 0.000 2.453 12 L HA 0.289 4.629 4.340 -0.001 0.000 0.272 12 L C -0.066 176.712 176.870 -0.153 0.000 1.182 12 L CA 0.505 55.297 54.840 -0.079 0.000 0.858 12 L CB 0.261 42.291 42.059 -0.048 0.000 1.120 12 L HN 0.623 nan 8.230 nan 0.000 0.474 13 L N 3.787 124.913 121.223 -0.162 0.000 2.399 13 L HA 0.440 4.779 4.340 -0.001 0.000 0.265 13 L C 0.256 176.973 176.870 -0.255 0.000 1.089 13 L CA -0.426 54.271 54.840 -0.238 0.000 0.802 13 L CB 1.188 43.130 42.059 -0.194 0.000 1.180 13 L HN 0.549 nan 8.230 nan 0.000 0.454 14 T N 2.214 116.550 114.554 -0.364 0.000 2.821 14 T HA 0.351 4.701 4.350 -0.001 0.000 0.307 14 T C -2.488 171.729 174.700 -0.806 0.000 1.034 14 T CA -1.214 60.578 62.100 -0.513 0.000 0.953 14 T CB 1.257 69.801 68.868 -0.540 0.000 0.968 14 T HN 0.225 nan 8.240 nan 0.000 0.462 15 P HA 0.407 nan 4.420 nan 0.000 0.276 15 P C -0.896 176.073 177.300 -0.552 0.000 1.230 15 P CA -0.352 62.479 63.100 -0.448 0.000 0.776 15 P CB 0.402 31.972 31.700 -0.217 0.000 0.888 16 F N 1.114 121.043 119.950 -0.036 0.000 2.579 16 F HA 0.357 4.884 4.527 -0.001 0.000 0.324 16 F C 0.870 176.653 175.800 -0.027 0.000 1.058 16 F CA -0.686 57.299 58.000 -0.026 0.000 0.944 16 F CB 0.879 39.868 39.000 -0.019 0.000 1.245 16 F HN 0.274 nan 8.300 nan 0.000 0.477 17 D N -0.310 120.208 120.400 0.196 0.000 2.511 17 D HA 0.138 4.777 4.640 -0.001 0.000 0.276 17 D C 0.854 177.198 176.300 0.073 0.000 1.220 17 D CA -0.350 53.705 54.000 0.092 0.000 1.077 17 D CB 0.376 41.214 40.800 0.064 0.000 1.126 17 D HN 0.306 nan 8.370 nan 0.000 0.583 18 Q N -1.091 118.730 119.800 0.036 0.000 2.173 18 Q HA -0.147 4.193 4.340 -0.001 0.000 0.208 18 Q C 1.009 177.017 176.000 0.013 0.000 0.989 18 Q CA 1.382 57.196 55.803 0.018 0.000 0.872 18 Q CB -0.232 28.511 28.738 0.010 0.000 0.909 18 Q HN 0.545 nan 8.270 nan 0.000 0.420 19 Q N 0.490 120.298 119.800 0.015 0.000 2.242 19 Q HA 0.065 4.405 4.340 -0.001 0.000 0.246 19 Q C -0.168 175.818 176.000 -0.024 0.000 0.883 19 Q CA -0.079 55.722 55.803 -0.002 0.000 0.984 19 Q CB 0.491 29.230 28.738 0.001 0.000 1.096 19 Q HN 0.345 nan 8.270 nan 0.000 0.452 20 Q N -1.775 118.007 119.800 -0.031 0.000 2.480 20 Q HA -0.214 4.125 4.340 -0.001 0.000 0.265 20 Q C -0.238 175.675 176.000 -0.146 0.000 1.072 20 Q CA 1.059 56.771 55.803 -0.153 0.000 1.018 20 Q CB -1.973 26.631 28.738 -0.223 0.000 1.433 20 Q HN 0.417 nan 8.270 nan 0.000 0.513 21 A N 0.451 123.302 122.820 0.051 0.000 2.294 21 A HA 0.650 4.969 4.320 -0.001 0.000 0.330 21 A C 0.029 177.791 177.584 0.296 0.000 1.133 21 A CA -0.658 51.452 52.037 0.121 0.000 0.836 21 A CB 0.824 19.864 19.000 0.067 0.000 1.190 21 A HN 0.253 nan 8.150 nan 0.000 0.492 22 L N 0.934 122.322 121.223 0.276 0.000 2.578 22 L HA 0.099 4.438 4.340 -0.001 0.000 0.279 22 L C -0.155 176.767 176.870 0.086 0.000 1.227 22 L CA 0.588 55.542 54.840 0.190 0.000 0.900 22 L CB 0.085 42.202 42.059 0.097 0.000 1.144 22 L HN 0.632 nan 8.230 nan 0.000 0.496 23 D N 4.223 124.636 120.400 0.021 0.000 2.500 23 D HA 0.130 4.770 4.640 -0.001 0.000 0.219 23 D C 0.876 177.158 176.300 -0.031 0.000 1.137 23 D CA -0.155 53.845 54.000 -0.001 0.000 0.946 23 D CB 0.565 41.356 40.800 -0.015 0.000 1.022 23 D HN 0.624 nan 8.370 nan 0.000 0.518 24 K N 1.691 122.081 120.400 -0.017 0.000 2.044 24 K HA -0.192 4.128 4.320 -0.001 0.000 0.210 24 K C 1.902 178.485 176.600 -0.028 0.000 1.049 24 K CA 1.568 57.840 56.287 -0.025 0.000 0.927 24 K CB -0.016 32.474 32.500 -0.016 0.000 0.713 24 K HN 0.387 nan 8.250 nan 0.000 0.443 25 A N 1.065 123.873 122.820 -0.020 0.000 1.908 25 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 25 A C 2.240 179.808 177.584 -0.026 0.000 1.181 25 A CA 2.014 54.040 52.037 -0.019 0.000 0.627 25 A CB -0.545 18.448 19.000 -0.012 0.000 0.818 25 A HN 0.202 nan 8.150 nan 0.000 0.445 26 S N -0.833 114.846 115.700 -0.034 0.000 2.406 26 S HA -0.063 4.407 4.470 -0.001 0.000 0.228 26 S C 1.818 176.386 174.600 -0.055 0.000 1.020 26 S CA 1.119 59.292 58.200 -0.046 0.000 0.965 26 S CB -0.326 62.841 63.200 -0.054 0.000 0.798 26 S HN 0.497 nan 8.310 nan 0.000 0.488 27 L N 2.358 123.542 121.223 -0.065 0.000 2.017 27 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 27 L C 2.191 179.039 176.870 -0.036 0.000 1.073 27 L CA 1.739 56.537 54.840 -0.069 0.000 0.745 27 L CB -0.484 41.528 42.059 -0.079 0.000 0.894 27 L HN 0.117 nan 8.230 nan 0.000 0.432 28 R N -0.789 119.693 120.500 -0.029 0.000 2.091 28 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 28 R C 2.393 178.695 176.300 0.004 0.000 1.136 28 R CA 1.691 57.781 56.100 -0.015 0.000 0.959 28 R CB -0.410 29.880 30.300 -0.017 0.000 0.856 28 R HN 0.400 nan 8.270 nan 0.000 0.437 29 R N 0.370 120.870 120.500 0.000 0.000 2.096 29 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 29 R C 2.283 178.619 176.300 0.060 0.000 1.127 29 R CA 1.013 57.123 56.100 0.017 0.000 0.968 29 R CB -0.383 29.906 30.300 -0.018 0.000 0.861 29 R HN 0.116 nan 8.270 nan 0.000 0.440 30 L N 0.652 121.898 121.223 0.039 0.000 2.056 30 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 30 L C 2.030 178.978 176.870 0.130 0.000 1.078 30 L CA 1.502 56.399 54.840 0.095 0.000 0.749 30 L CB -0.307 41.768 42.059 0.027 0.000 0.901 30 L HN -0.116 nan 8.230 nan 0.000 0.433 31 V N -0.381 119.571 119.914 0.063 0.000 2.295 31 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 31 V C 2.666 178.797 176.094 0.062 0.000 1.049 31 V CA 1.709 64.036 62.300 0.045 0.000 1.024 31 V CB -0.720 31.107 31.823 0.007 0.000 0.648 31 V HN 0.500 nan 8.190 nan 0.000 0.447 32 Q N -1.070 118.774 119.800 0.073 0.000 2.170 32 Q HA -0.163 4.177 4.340 -0.001 0.000 0.203 32 Q C 2.064 178.141 176.000 0.129 0.000 0.976 32 Q CA 1.559 57.407 55.803 0.076 0.000 0.858 32 Q CB -0.577 28.201 28.738 0.067 0.000 0.907 32 Q HN 0.661 nan 8.270 nan 0.000 0.433 33 F N 2.290 122.250 119.950 0.016 0.000 2.134 33 F HA -0.140 4.387 4.527 -0.001 0.000 0.299 33 F C 1.825 177.660 175.800 0.059 0.000 1.097 33 F CA 1.113 59.135 58.000 0.037 0.000 1.264 33 F CB -0.285 38.739 39.000 0.041 0.000 1.001 33 F HN 0.084 nan 8.300 nan 0.000 0.479 34 N N 0.911 119.622 118.700 0.020 0.000 2.084 34 N HA -0.197 4.543 4.740 -0.001 0.000 0.190 34 N C 2.136 177.603 175.510 -0.072 0.000 1.030 34 N CA 2.000 55.012 53.050 -0.064 0.000 0.849 34 N CB -0.423 38.081 38.487 0.029 0.000 1.012 34 N HN 0.353 nan 8.380 nan 0.000 0.423 35 I N 1.645 122.198 120.570 -0.028 0.000 2.163 35 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 35 I C 2.206 178.296 176.117 -0.045 0.000 1.085 35 I CA 1.073 62.358 61.300 -0.025 0.000 1.347 35 I CB -0.253 37.741 38.000 -0.009 0.000 1.044 35 I HN 0.098 nan 8.210 nan 0.000 0.408 36 Q N 0.492 120.254 119.800 -0.063 0.000 2.291 36 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 36 Q C 2.002 177.930 176.000 -0.119 0.000 0.976 36 Q CA 1.293 57.050 55.803 -0.077 0.000 0.875 36 Q CB -0.307 28.400 28.738 -0.051 0.000 0.927 36 Q HN 0.648 nan 8.270 nan 0.000 0.450 37 Q N -0.918 118.784 119.800 -0.163 0.000 2.435 37 Q HA 0.082 4.422 4.340 -0.001 0.000 0.207 37 Q C 0.601 176.604 176.000 0.004 0.000 0.956 37 Q CA 0.577 56.332 55.803 -0.080 0.000 0.917 37 Q CB 0.380 29.087 28.738 -0.051 0.000 0.997 37 Q HN 0.518 nan 8.270 nan 0.000 0.497 38 G N 1.562 110.351 108.800 -0.019 0.000 2.142 38 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.225 38 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.225 38 G C -0.114 174.794 174.900 0.013 0.000 1.015 38 G CA -0.230 44.871 45.100 0.003 0.000 0.716 38 G HN 0.270 nan 8.290 nan 0.000 0.508 39 I N 0.556 121.129 120.570 0.005 0.000 2.836 39 I HA 0.291 4.461 4.170 -0.001 0.000 0.285 39 I C 1.228 177.359 176.117 0.023 0.000 1.174 39 I CA -0.125 61.183 61.300 0.013 0.000 1.405 39 I CB 0.652 38.664 38.000 0.021 0.000 1.385 39 I HN 0.147 nan 8.210 nan 0.000 0.594 40 D N 4.308 124.731 120.400 0.038 0.000 2.289 40 D HA 0.179 4.819 4.640 -0.001 0.000 0.207 40 D C 0.557 176.885 176.300 0.048 0.000 0.966 40 D CA 0.970 54.999 54.000 0.048 0.000 0.868 40 D CB 0.302 41.146 40.800 0.074 0.000 0.943 40 D HN 0.669 nan 8.370 nan 0.000 0.514 41 G N -0.660 108.169 108.800 0.049 0.000 2.430 41 G HA2 0.512 4.472 3.960 -0.001 0.000 0.300 41 G HA3 0.512 4.472 3.960 -0.001 0.000 0.300 41 G C -1.996 172.929 174.900 0.041 0.000 1.330 41 G CA -0.797 44.326 45.100 0.038 0.000 0.813 41 G HN 0.026 nan 8.290 nan 0.000 0.487 42 L N -0.101 121.145 121.223 0.037 0.000 2.408 42 L HA 0.494 4.833 4.340 -0.001 0.000 0.268 42 L C -1.517 175.412 176.870 0.097 0.000 0.986 42 L CA -0.943 53.928 54.840 0.051 0.000 0.820 42 L CB 2.693 44.770 42.059 0.029 0.000 1.303 42 L HN 0.629 nan 8.230 nan 0.000 0.411 43 Y N 3.201 123.457 120.300 -0.074 0.000 2.369 43 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 43 Y C -0.684 175.183 175.900 -0.056 0.000 0.961 43 Y CA -0.608 57.436 58.100 -0.094 0.000 1.186 43 Y CB 1.129 39.456 38.460 -0.221 0.000 1.139 43 Y HN 0.211 nan 8.280 nan 0.000 0.494 44 V N 5.059 124.858 119.914 -0.192 0.000 2.483 44 V HA 0.616 4.736 4.120 -0.001 0.000 0.295 44 V C 0.676 176.631 176.094 -0.233 0.000 1.035 44 V CA -0.257 61.964 62.300 -0.131 0.000 0.896 44 V CB 1.171 33.030 31.823 0.060 0.000 0.986 44 V HN 1.004 nan 8.190 nan 0.000 0.447 45 G N 3.005 111.702 108.800 -0.171 0.000 2.137 45 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.237 45 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.237 45 G C 0.407 175.240 174.900 -0.112 0.000 1.002 45 G CA 0.080 45.095 45.100 -0.142 0.000 0.702 45 G HN 1.336 nan 8.290 nan 0.000 0.515 46 G N -0.702 107.978 108.800 -0.200 0.000 2.583 46 G HA2 0.603 4.563 3.960 -0.001 0.000 0.280 46 G HA3 0.603 4.563 3.960 -0.001 0.000 0.280 46 G C 1.285 176.061 174.900 -0.208 0.000 1.376 46 G CA 0.911 45.854 45.100 -0.261 0.000 1.043 46 G HN 0.622 nan 8.290 nan 0.000 0.538 47 S N -0.588 115.116 115.700 0.007 0.000 2.365 47 S HA -0.184 4.286 4.470 -0.001 0.000 0.225 47 S C 2.507 177.038 174.600 -0.116 0.000 1.039 47 S CA 2.121 60.421 58.200 0.167 0.000 1.033 47 S CB -0.604 62.810 63.200 0.357 0.000 0.887 47 S HN 0.616 nan 8.310 nan 0.000 0.447 48 T N 1.266 115.639 114.554 -0.300 0.000 2.849 48 T HA -0.055 4.294 4.350 -0.001 0.000 0.270 48 T C 1.736 176.027 174.700 -0.681 0.000 1.066 48 T CA 1.284 62.880 62.100 -0.840 0.000 1.130 48 T CB -0.519 68.073 68.868 -0.459 0.000 0.864 48 T HN 0.567 nan 8.240 nan 0.000 0.481 49 G N 0.319 108.899 108.800 -0.367 0.000 3.088 49 G HA2 0.144 4.104 3.960 -0.001 0.000 0.212 49 G HA3 0.144 4.104 3.960 -0.001 0.000 0.212 49 G C 0.205 174.992 174.900 -0.188 0.000 1.173 49 G CA -0.178 44.757 45.100 -0.276 0.000 0.779 49 G HN 0.577 nan 8.290 nan 0.000 0.540 50 E N -1.486 118.611 120.200 -0.171 0.000 2.586 50 E HA -0.312 4.038 4.350 -0.001 0.000 0.259 50 E C 1.745 178.366 176.600 0.035 0.000 1.107 50 E CA 0.079 56.512 56.400 0.055 0.000 0.754 50 E CB -1.391 28.433 29.700 0.208 0.000 1.335 50 E HN 0.526 nan 8.360 nan 0.000 0.411 51 A N -0.177 122.536 122.820 -0.179 0.000 1.978 51 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 51 A C 1.436 178.882 177.584 -0.230 0.000 1.170 51 A CA 1.426 53.301 52.037 -0.270 0.000 0.636 51 A CB -0.395 18.328 19.000 -0.461 0.000 0.810 51 A HN 0.307 nan 8.150 nan 0.000 0.448 52 F N -0.624 119.443 119.950 0.194 0.000 2.802 52 F HA 0.112 4.639 4.527 -0.001 0.000 0.300 52 F C 1.417 177.315 175.800 0.164 0.000 1.168 52 F CA 0.677 58.800 58.000 0.204 0.000 1.433 52 F CB -0.024 39.109 39.000 0.222 0.000 1.115 52 F HN 0.146 nan 8.300 nan 0.000 0.582 53 V N -3.009 117.051 119.914 0.244 0.000 2.991 53 V HA 0.391 4.511 4.120 -0.001 0.000 0.355 53 V C -0.169 175.992 176.094 0.112 0.000 1.384 53 V CA -0.308 62.098 62.300 0.177 0.000 1.171 53 V CB -0.613 31.324 31.823 0.191 0.000 1.190 53 V HN 0.134 nan 8.190 nan 0.000 0.540 54 Q N 1.051 120.916 119.800 0.108 0.000 2.413 54 Q HA 0.670 5.010 4.340 -0.001 0.000 0.276 54 Q C -0.143 175.897 176.000 0.067 0.000 1.099 54 Q CA -0.343 55.508 55.803 0.081 0.000 0.814 54 Q CB 2.733 31.522 28.738 0.084 0.000 1.379 54 Q HN 0.639 nan 8.270 nan 0.000 0.436 55 S N 0.366 116.097 115.700 0.051 0.000 2.645 55 S HA 0.320 4.789 4.470 -0.001 0.000 0.266 55 S C 1.135 175.754 174.600 0.032 0.000 1.258 55 S CA -0.658 57.566 58.200 0.041 0.000 0.990 55 S CB 0.464 63.682 63.200 0.031 0.000 0.967 55 S HN 0.677 nan 8.310 nan 0.000 0.556 56 L N 0.921 122.158 121.223 0.024 0.000 2.012 56 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 56 L C 3.100 179.977 176.870 0.012 0.000 1.073 56 L CA 1.698 56.544 54.840 0.010 0.000 0.748 56 L CB -0.951 41.109 42.059 0.001 0.000 0.891 56 L HN 0.928 nan 8.230 nan 0.000 0.431 57 S N -0.182 115.530 115.700 0.019 0.000 2.370 57 S HA -0.235 4.235 4.470 -0.001 0.000 0.226 57 S C 1.814 176.433 174.600 0.031 0.000 1.033 57 S CA 1.743 59.959 58.200 0.026 0.000 1.011 57 S CB -0.129 63.085 63.200 0.024 0.000 0.852 57 S HN 0.459 nan 8.310 nan 0.000 0.457 58 E N 0.228 120.449 120.200 0.034 0.000 2.106 58 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 58 E C 2.510 179.130 176.600 0.032 0.000 0.984 58 E CA 0.862 57.288 56.400 0.044 0.000 0.806 58 E CB -0.124 29.615 29.700 0.065 0.000 0.750 58 E HN 0.486 nan 8.360 nan 0.000 0.458 59 R N 0.964 121.474 120.500 0.017 0.000 2.075 59 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 59 R C 2.212 178.510 176.300 -0.004 0.000 1.126 59 R CA 1.237 57.331 56.100 -0.010 0.000 0.963 59 R CB -0.129 30.152 30.300 -0.033 0.000 0.858 59 R HN 0.230 nan 8.270 nan 0.000 0.435 60 E N 0.640 120.855 120.200 0.025 0.000 2.077 60 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 60 E C 2.079 178.733 176.600 0.091 0.000 0.989 60 E CA 1.003 57.462 56.400 0.097 0.000 0.800 60 E CB -0.055 29.715 29.700 0.117 0.000 0.746 60 E HN 0.353 nan 8.360 nan 0.000 0.452 61 Q N 0.860 120.683 119.800 0.037 0.000 2.096 61 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 61 Q C 2.243 178.224 176.000 -0.032 0.000 0.982 61 Q CA 1.432 57.232 55.803 -0.006 0.000 0.850 61 Q CB 0.119 28.860 28.738 0.006 0.000 0.901 61 Q HN 0.133 nan 8.270 nan 0.000 0.422 62 V N 0.985 120.891 119.914 -0.014 0.000 2.307 62 V HA -0.284 3.836 4.120 -0.001 0.000 0.245 62 V C 2.368 178.468 176.094 0.009 0.000 1.045 62 V CA 1.574 63.861 62.300 -0.021 0.000 1.024 62 V CB -0.546 31.257 31.823 -0.033 0.000 0.651 62 V HN 0.405 nan 8.190 nan 0.000 0.449 63 L N -0.080 121.160 121.223 0.028 0.000 2.013 63 L HA -0.274 4.066 4.340 -0.001 0.000 0.212 63 L C 2.613 179.572 176.870 0.149 0.000 1.073 63 L CA 2.346 57.263 54.840 0.129 0.000 0.753 63 L CB -0.651 41.404 42.059 -0.008 0.000 0.890 63 L HN 0.458 nan 8.230 nan 0.000 0.432 64 E N 0.420 120.482 120.200 -0.230 0.000 2.077 64 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 64 E C 2.276 178.716 176.600 -0.266 0.000 0.989 64 E CA 1.186 57.198 56.400 -0.646 0.000 0.800 64 E CB 0.149 29.343 29.700 -0.843 0.000 0.746 64 E HN 0.316 nan 8.360 nan 0.000 0.452 65 I N 0.854 121.339 120.570 -0.142 0.000 2.202 65 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 65 I C 2.497 178.578 176.117 -0.060 0.000 1.091 65 I CA 0.790 62.037 61.300 -0.089 0.000 1.368 65 I CB -1.138 36.825 38.000 -0.061 0.000 1.058 65 I HN 0.124 nan 8.210 nan 0.000 0.410 66 V N 1.549 121.454 119.914 -0.016 0.000 2.332 66 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 66 V C 2.854 178.893 176.094 -0.091 0.000 1.055 66 V CA 1.827 64.118 62.300 -0.015 0.000 1.038 66 V CB -1.238 30.627 31.823 0.071 0.000 0.651 66 V HN 0.459 nan 8.190 nan 0.000 0.450 67 A N -0.378 122.383 122.820 -0.098 0.000 1.902 67 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 67 A C 2.183 179.690 177.584 -0.128 0.000 1.181 67 A CA 1.842 53.759 52.037 -0.199 0.000 0.623 67 A CB -0.480 18.477 19.000 -0.072 0.000 0.818 67 A HN 0.623 nan 8.150 nan 0.000 0.443 68 E N -0.449 119.691 120.200 -0.100 0.000 2.118 68 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 68 E C 1.856 178.417 176.600 -0.065 0.000 0.992 68 E CA 1.231 57.584 56.400 -0.078 0.000 0.804 68 E CB -0.068 29.586 29.700 -0.077 0.000 0.741 68 E HN 0.571 nan 8.360 nan 0.000 0.458 69 E N -0.532 119.628 120.200 -0.067 0.000 2.170 69 E HA -0.005 4.345 4.350 -0.001 0.000 0.191 69 E C 1.326 177.892 176.600 -0.057 0.000 0.981 69 E CA 0.806 57.175 56.400 -0.051 0.000 0.830 69 E CB 0.489 30.165 29.700 -0.039 0.000 0.775 69 E HN 0.203 nan 8.360 nan 0.000 0.470 70 A N 0.644 123.412 122.820 -0.087 0.000 2.498 70 A HA 0.098 4.418 4.320 -0.001 0.000 0.238 70 A C 0.941 178.456 177.584 -0.115 0.000 1.225 70 A CA -0.343 51.640 52.037 -0.090 0.000 0.978 70 A CB 0.213 19.160 19.000 -0.087 0.000 1.142 70 A HN -0.017 nan 8.150 nan 0.000 0.552 71 K N 0.548 120.860 120.400 -0.147 0.000 2.491 71 K HA 0.274 4.594 4.320 -0.001 0.000 0.279 71 K C 1.205 177.754 176.600 -0.085 0.000 1.026 71 K CA 1.245 57.444 56.287 -0.147 0.000 1.070 71 K CB -0.144 32.272 32.500 -0.139 0.000 0.887 71 K HN 0.924 nan 8.250 nan 0.000 0.481 72 G N 3.659 112.416 108.800 -0.071 0.000 2.217 72 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.246 72 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.246 72 G C 0.702 175.581 174.900 -0.035 0.000 0.990 72 G CA 0.597 45.672 45.100 -0.043 0.000 0.627 72 G HN 0.698 nan 8.290 nan 0.000 0.522 73 K N -0.252 120.123 120.400 -0.043 0.000 2.287 73 K HA 0.502 4.821 4.320 -0.001 0.000 0.199 73 K C 1.248 177.832 176.600 -0.026 0.000 1.061 73 K CA 1.189 57.458 56.287 -0.031 0.000 0.976 73 K CB 0.526 33.007 32.500 -0.032 0.000 0.898 73 K HN 0.731 nan 8.250 nan 0.000 0.492 74 I N -2.341 118.207 120.570 -0.037 0.000 3.195 74 I HA 0.418 4.587 4.170 -0.001 0.000 0.313 74 I C -1.321 174.775 176.117 -0.035 0.000 1.237 74 I CA -1.475 59.811 61.300 -0.023 0.000 0.963 74 I CB 1.622 39.612 38.000 -0.017 0.000 1.278 74 I HN -0.340 nan 8.210 nan 0.000 0.460 75 K N 2.657 123.052 120.400 -0.007 0.000 2.326 75 K HA 0.556 4.876 4.320 -0.001 0.000 0.275 75 K C -0.955 175.632 176.600 -0.021 0.000 1.018 75 K CA -0.172 56.115 56.287 0.000 0.000 0.962 75 K CB 1.017 33.547 32.500 0.049 0.000 0.953 75 K HN 0.540 nan 8.250 nan 0.000 0.475 76 L N 4.393 125.588 121.223 -0.047 0.000 2.376 76 L HA 0.497 4.836 4.340 -0.001 0.000 0.275 76 L C -0.251 176.723 176.870 0.173 0.000 0.987 76 L CA -0.585 54.215 54.840 -0.066 0.000 0.828 76 L CB 1.253 43.002 42.059 -0.517 0.000 1.249 76 L HN 0.394 nan 8.230 nan 0.000 0.409 77 I N 2.874 123.583 120.570 0.232 0.000 2.362 77 I HA 0.504 4.674 4.170 -0.001 0.000 0.289 77 I C 0.264 176.446 176.117 0.108 0.000 0.994 77 I CA -0.466 60.961 61.300 0.211 0.000 1.158 77 I CB 2.000 40.101 38.000 0.168 0.000 1.315 77 I HN 0.628 nan 8.210 nan 0.000 0.451 78 A N 6.036 128.856 122.820 -0.000 0.000 2.260 78 A HA 0.254 4.573 4.320 -0.001 0.000 0.312 78 A C -0.313 177.069 177.584 -0.337 0.000 1.321 78 A CA -0.383 51.434 52.037 -0.366 0.000 0.928 78 A CB -0.022 18.494 19.000 -0.807 0.000 1.158 78 A HN 0.796 nan 8.150 nan 0.000 0.542 79 H N 3.654 122.419 119.070 -0.507 0.000 2.864 79 H HA 0.280 4.836 4.556 -0.000 0.000 0.281 79 H C 0.410 175.614 175.328 -0.207 0.000 1.093 79 H CA 0.627 56.450 56.048 -0.374 0.000 1.453 79 H CB 1.240 30.717 29.762 -0.476 0.000 1.462 79 H HN 0.546 nan 8.280 nan 0.000 0.480 80 V N 2.644 122.216 119.914 -0.570 0.000 3.427 80 V HA 0.396 4.516 4.120 -0.001 0.000 0.305 80 V C 1.057 176.927 176.094 -0.374 0.000 1.412 80 V CA 0.050 62.114 62.300 -0.393 0.000 1.086 80 V CB -0.008 31.657 31.823 -0.264 0.000 0.964 80 V HN 0.689 nan 8.190 nan 0.000 0.439 81 G N -0.041 108.345 108.800 -0.688 0.000 2.340 81 G HA2 0.407 4.367 3.960 -0.001 0.000 0.245 81 G HA3 0.407 4.367 3.960 -0.001 0.000 0.245 81 G C -0.336 174.695 174.900 0.219 0.000 1.294 81 G CA 0.450 45.470 45.100 -0.133 0.000 0.896 81 G HN 0.554 nan 8.290 nan 0.000 0.522 82 C N 0.975 120.399 119.300 0.207 0.000 3.236 82 C HA 0.347 4.807 4.460 -0.001 0.000 0.312 82 C C 1.645 176.649 174.990 0.023 0.000 1.374 82 C CA -0.541 58.593 59.018 0.194 0.000 1.455 82 C CB 1.505 29.306 27.740 0.101 0.000 1.834 82 C HN 0.549 nan 8.230 nan 0.000 0.460 83 V N 1.216 121.032 119.914 -0.163 0.000 2.358 83 V HA -0.075 4.044 4.120 -0.001 0.000 0.246 83 V C 1.366 177.382 176.094 -0.130 0.000 1.047 83 V CA 2.025 64.150 62.300 -0.290 0.000 1.035 83 V CB -0.316 31.318 31.823 -0.315 0.000 0.658 83 V HN 0.888 nan 8.190 nan 0.000 0.452 84 S N -0.318 115.360 115.700 -0.036 0.000 2.528 84 S HA 0.040 4.510 4.470 -0.001 0.000 0.277 84 S C 1.331 175.957 174.600 0.044 0.000 1.297 84 S CA 0.165 58.358 58.200 -0.012 0.000 1.052 84 S CB 1.307 64.504 63.200 -0.006 0.000 0.917 84 S HN 0.469 nan 8.310 nan 0.000 0.492 85 T N 5.221 119.794 114.554 0.032 0.000 2.737 85 T HA -0.038 4.312 4.350 -0.001 0.000 0.265 85 T C 2.172 176.810 174.700 -0.103 0.000 1.038 85 T CA 1.436 63.515 62.100 -0.035 0.000 1.144 85 T CB -0.660 68.173 68.868 -0.058 0.000 0.866 85 T HN 0.814 nan 8.240 nan 0.000 0.434 86 A N 1.833 124.610 122.820 -0.072 0.000 1.908 86 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 86 A C 2.204 179.749 177.584 -0.065 0.000 1.181 86 A CA 1.674 53.669 52.037 -0.070 0.000 0.627 86 A CB -0.536 18.432 19.000 -0.053 0.000 0.818 86 A HN 0.598 nan 8.150 nan 0.000 0.445 87 E N -0.194 119.978 120.200 -0.046 0.000 2.106 87 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 87 E C 2.273 178.837 176.600 -0.061 0.000 0.984 87 E CA 1.166 57.542 56.400 -0.039 0.000 0.806 87 E CB -0.193 29.501 29.700 -0.010 0.000 0.750 87 E HN 0.574 nan 8.360 nan 0.000 0.458 88 S N 1.299 116.956 115.700 -0.073 0.000 2.368 88 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 88 S C 1.972 176.482 174.600 -0.150 0.000 1.030 88 S CA 1.106 59.235 58.200 -0.118 0.000 0.999 88 S CB -0.167 62.932 63.200 -0.168 0.000 0.844 88 S HN 0.272 nan 8.310 nan 0.000 0.459 89 Q N 0.688 120.399 119.800 -0.148 0.000 2.119 89 Q HA -0.161 4.179 4.340 -0.001 0.000 0.201 89 Q C 2.404 178.332 176.000 -0.120 0.000 0.972 89 Q CA 1.153 56.873 55.803 -0.137 0.000 0.847 89 Q CB -0.178 28.485 28.738 -0.124 0.000 0.903 89 Q HN 0.605 nan 8.270 nan 0.000 0.433 90 Q N 0.778 120.515 119.800 -0.104 0.000 2.050 90 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 90 Q C 2.018 177.944 176.000 -0.123 0.000 0.980 90 Q CA 1.110 56.854 55.803 -0.098 0.000 0.840 90 Q CB -0.022 28.672 28.738 -0.073 0.000 0.898 90 Q HN 0.400 nan 8.270 nan 0.000 0.424 91 L N 0.134 121.280 121.223 -0.128 0.000 2.141 91 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 91 L C 2.592 179.341 176.870 -0.201 0.000 1.094 91 L CA 0.799 55.543 54.840 -0.159 0.000 0.763 91 L CB -0.635 41.330 42.059 -0.156 0.000 0.908 91 L HN 0.306 nan 8.230 nan 0.000 0.437 92 A N 0.354 123.067 122.820 -0.178 0.000 1.877 92 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 92 A C 2.570 180.052 177.584 -0.170 0.000 1.186 92 A CA 1.752 53.687 52.037 -0.170 0.000 0.620 92 A CB -0.729 18.189 19.000 -0.138 0.000 0.822 92 A HN 0.381 nan 8.150 nan 0.000 0.443 93 A N -0.534 122.191 122.820 -0.159 0.000 1.940 93 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 93 A C 2.435 179.877 177.584 -0.238 0.000 1.176 93 A CA 2.222 54.164 52.037 -0.159 0.000 0.631 93 A CB -0.847 18.074 19.000 -0.132 0.000 0.814 93 A HN 0.469 nan 8.150 nan 0.000 0.446 94 S N -0.263 115.252 115.700 -0.309 0.000 2.383 94 S HA 0.032 4.502 4.470 -0.001 0.000 0.227 94 S C 2.304 176.490 174.600 -0.690 0.000 1.026 94 S CA 1.008 58.867 58.200 -0.569 0.000 0.981 94 S CB -0.438 62.486 63.200 -0.460 0.000 0.818 94 S HN 0.804 nan 8.310 nan 0.000 0.472 95 A N 1.942 124.521 122.820 -0.400 0.000 1.902 95 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 95 A C 2.005 179.549 177.584 -0.068 0.000 1.181 95 A CA 2.062 53.917 52.037 -0.303 0.000 0.623 95 A CB -0.530 18.252 19.000 -0.363 0.000 0.818 95 A HN 0.375 nan 8.150 nan 0.000 0.443 96 K N 0.280 120.614 120.400 -0.111 0.000 2.002 96 K HA -0.127 4.192 4.320 -0.001 0.000 0.209 96 K C 2.177 178.755 176.600 -0.036 0.000 1.048 96 K CA 1.890 58.155 56.287 -0.037 0.000 0.930 96 K CB -0.459 32.003 32.500 -0.062 0.000 0.714 96 K HN 0.400 nan 8.250 nan 0.000 0.438 97 R N -0.923 119.484 120.500 -0.156 0.000 2.117 97 R HA -0.178 4.162 4.340 -0.001 0.000 0.243 97 R C 1.417 177.736 176.300 0.032 0.000 1.143 97 R CA 1.753 57.769 56.100 -0.139 0.000 0.968 97 R CB -0.310 29.805 30.300 -0.309 0.000 0.863 97 R HN 0.298 nan 8.270 nan 0.000 0.444 98 Y N -0.754 119.610 120.300 0.107 0.000 2.546 98 Y HA 0.257 4.807 4.550 -0.001 0.000 0.287 98 Y C 1.484 177.477 175.900 0.156 0.000 1.158 98 Y CA 0.381 58.576 58.100 0.159 0.000 1.307 98 Y CB -0.007 38.617 38.460 0.272 0.000 1.036 98 Y HN 0.380 nan 8.280 nan 0.000 0.532 99 G N -0.574 108.389 108.800 0.272 0.000 2.165 99 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.226 99 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.226 99 G C -0.126 174.850 174.900 0.128 0.000 1.035 99 G CA -0.517 44.675 45.100 0.154 0.000 0.744 99 G HN 0.128 nan 8.290 nan 0.000 0.501 100 F N 0.612 120.592 119.950 0.050 0.000 2.444 100 F HA 0.340 4.867 4.527 -0.001 0.000 0.331 100 F C 1.647 177.461 175.800 0.022 0.000 1.167 100 F CA 0.035 58.055 58.000 0.033 0.000 1.262 100 F CB 0.603 39.616 39.000 0.023 0.000 1.196 100 F HN 0.046 nan 8.300 nan 0.000 0.583 101 D N 0.773 121.259 120.400 0.144 0.000 2.289 101 D HA 0.231 4.871 4.640 -0.001 0.000 0.207 101 D C 0.298 176.673 176.300 0.125 0.000 0.966 101 D CA 0.800 54.861 54.000 0.102 0.000 0.868 101 D CB 0.366 41.205 40.800 0.065 0.000 0.943 101 D HN 0.406 nan 8.370 nan 0.000 0.514 102 A N -0.054 122.867 122.820 0.169 0.000 2.566 102 A HA 0.524 4.844 4.320 -0.001 0.000 0.290 102 A C -1.083 176.567 177.584 0.110 0.000 1.071 102 A CA -0.655 51.460 52.037 0.130 0.000 0.658 102 A CB 1.070 20.151 19.000 0.136 0.000 1.285 102 A HN -0.032 nan 8.150 nan 0.000 0.427 103 V N -2.001 117.952 119.914 0.066 0.000 3.113 103 V HA 1.010 5.130 4.120 -0.001 0.000 0.316 103 V C -0.107 176.027 176.094 0.066 0.000 1.125 103 V CA -0.141 62.163 62.300 0.007 0.000 1.026 103 V CB 1.486 33.287 31.823 -0.035 0.000 1.080 103 V HN 1.908 nan 8.190 nan 0.000 0.444 104 S N 0.341 116.069 115.700 0.047 0.000 2.570 104 S HA 0.913 5.383 4.470 -0.001 0.000 0.270 104 S C -0.963 173.751 174.600 0.190 0.000 1.149 104 S CA 0.071 58.395 58.200 0.208 0.000 0.837 104 S CB 1.723 65.127 63.200 0.341 0.000 1.124 104 S HN 2.410 nan 8.310 nan 0.000 0.465 105 A N 2.152 125.237 122.820 0.440 0.000 2.465 105 A HA 0.662 4.981 4.320 -0.001 0.000 0.292 105 A C -0.636 177.376 177.584 0.712 0.000 1.041 105 A CA -0.483 51.794 52.037 0.400 0.000 0.718 105 A CB 1.217 20.329 19.000 0.187 0.000 1.266 105 A HN 1.267 nan 8.150 nan 0.000 0.403 106 V N 2.793 123.223 119.914 0.860 0.000 2.811 106 V HA 0.499 4.618 4.120 -0.001 0.000 0.302 106 V C 0.990 177.322 176.094 0.397 0.000 1.063 106 V CA 0.667 63.321 62.300 0.591 0.000 1.088 106 V CB 1.296 33.407 31.823 0.482 0.000 0.982 106 V HN 1.382 nan 8.190 nan 0.000 0.485 107 T N 6.472 121.206 114.554 0.300 0.000 2.871 107 T HA 0.182 4.532 4.350 -0.001 0.000 0.296 107 T C -2.331 172.525 174.700 0.260 0.000 0.998 107 T CA -0.906 61.331 62.100 0.229 0.000 1.162 107 T CB 0.410 69.336 68.868 0.096 0.000 0.947 107 T HN 0.747 nan 8.240 nan 0.000 0.536 108 P HA 0.096 nan 4.420 nan 0.000 0.262 108 P C -0.365 177.088 177.300 0.254 0.000 1.182 108 P CA -0.126 62.939 63.100 -0.059 0.000 0.761 108 P CB 0.141 31.526 31.700 -0.526 0.000 0.795 109 F N 1.648 121.708 119.950 0.184 0.000 2.629 109 F HA 0.526 5.053 4.527 -0.000 0.000 0.386 109 F C 1.666 177.556 175.800 0.150 0.000 1.135 109 F CA -1.293 56.787 58.000 0.133 0.000 1.116 109 F CB -0.447 38.550 39.000 -0.005 0.000 1.426 109 F HN 0.427 nan 8.300 nan 0.000 0.501 110 Y N -1.251 119.143 120.300 0.156 0.000 2.750 110 Y HA -0.381 4.169 4.550 -0.000 0.000 0.477 110 Y C -0.410 175.339 175.900 -0.251 0.000 1.138 110 Y CA 1.491 59.525 58.100 -0.111 0.000 2.829 110 Y CB -1.709 36.573 38.460 -0.296 0.000 1.073 110 Y HN 0.521 nan 8.280 nan 0.000 0.590 111 Y N 3.788 124.067 120.300 -0.036 0.000 2.309 111 Y HA 0.414 4.964 4.550 -0.001 0.000 0.327 111 Y C -1.962 173.479 175.900 -0.765 0.000 1.172 111 Y CA -2.247 55.603 58.100 -0.417 0.000 1.280 111 Y CB -0.081 38.040 38.460 -0.566 0.000 1.234 111 Y HN -0.022 nan 8.280 nan 0.000 0.512 112 P HA 0.203 nan 4.420 nan 0.000 0.281 112 P C -1.241 175.737 177.300 -0.537 0.000 1.252 112 P CA -0.046 62.857 63.100 -0.328 0.000 0.778 112 P CB 0.434 32.044 31.700 -0.150 0.000 0.895 113 F N 0.126 120.070 119.950 -0.010 0.000 2.546 113 F HA 0.401 4.927 4.527 -0.001 0.000 0.320 113 F C 1.004 176.771 175.800 -0.055 0.000 1.076 113 F CA -0.683 57.225 58.000 -0.153 0.000 0.928 113 F CB 1.276 39.987 39.000 -0.481 0.000 1.189 113 F HN 0.192 nan 8.300 nan 0.000 0.465 114 S N 1.420 117.223 115.700 0.170 0.000 2.600 114 S HA 0.096 4.566 4.470 -0.001 0.000 0.265 114 S C 0.855 175.632 174.600 0.296 0.000 1.325 114 S CA -0.404 57.916 58.200 0.201 0.000 1.002 114 S CB 0.325 63.610 63.200 0.141 0.000 0.921 114 S HN 0.607 nan 8.310 nan 0.000 0.554 115 F N 1.039 121.119 119.950 0.216 0.000 2.171 115 F HA -0.036 4.490 4.527 -0.000 0.000 0.300 115 F C 2.394 178.319 175.800 0.208 0.000 1.090 115 F CA 1.940 60.098 58.000 0.262 0.000 1.293 115 F CB -0.480 38.620 39.000 0.167 0.000 1.013 115 F HN 0.934 nan 8.300 nan 0.000 0.486 116 E N 0.116 120.354 120.200 0.064 0.000 2.110 116 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 116 E C 1.963 178.510 176.600 -0.088 0.000 0.988 116 E CA 1.510 57.877 56.400 -0.055 0.000 0.804 116 E CB -0.173 29.549 29.700 0.037 0.000 0.745 116 E HN 0.605 nan 8.360 nan 0.000 0.458 117 E N -0.552 119.613 120.200 -0.059 0.000 2.150 117 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 117 E C 2.132 178.609 176.600 -0.205 0.000 0.985 117 E CA 0.674 56.992 56.400 -0.136 0.000 0.814 117 E CB -0.070 29.551 29.700 -0.132 0.000 0.752 117 E HN 0.405 nan 8.360 nan 0.000 0.466 118 H N -0.086 118.914 119.070 -0.117 0.000 2.357 118 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 118 H C 2.347 177.643 175.328 -0.054 0.000 1.082 118 H CA 1.044 57.028 56.048 -0.107 0.000 1.342 118 H CB -0.315 29.445 29.762 -0.004 0.000 1.389 118 H HN 0.260 nan 8.280 nan 0.000 0.511 119 C N 0.861 120.103 119.300 -0.096 0.000 2.432 119 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 119 C C 2.460 177.463 174.990 0.021 0.000 1.249 119 C CA 0.819 59.795 59.018 -0.071 0.000 1.725 119 C CB -0.539 27.044 27.740 -0.261 0.000 2.028 119 C HN 0.547 nan 8.230 nan 0.000 0.477 120 D N -0.792 119.589 120.400 -0.032 0.000 2.178 120 D HA -0.132 4.508 4.640 -0.001 0.000 0.201 120 D C 1.733 178.018 176.300 -0.025 0.000 0.980 120 D CA 1.378 55.361 54.000 -0.029 0.000 0.842 120 D CB -0.552 40.216 40.800 -0.053 0.000 0.948 120 D HN 0.667 nan 8.370 nan 0.000 0.472 121 H N -0.519 118.457 119.070 -0.157 0.000 2.293 121 H HA -0.162 4.393 4.556 -0.001 0.000 0.300 121 H C 1.705 176.922 175.328 -0.185 0.000 1.082 121 H CA 1.712 57.617 56.048 -0.237 0.000 1.308 121 H CB -0.333 29.207 29.762 -0.370 0.000 1.375 121 H HN 0.100 nan 8.280 nan 0.000 0.495 122 Y N 0.631 120.932 120.300 0.002 0.000 2.224 122 Y HA -0.148 4.402 4.550 -0.001 0.000 0.289 122 Y C 2.787 178.639 175.900 -0.080 0.000 1.146 122 Y CA 1.559 59.634 58.100 -0.042 0.000 1.182 122 Y CB -0.246 38.232 38.460 0.029 0.000 0.983 122 Y HN 0.167 nan 8.280 nan 0.000 0.524 123 R N -0.448 120.102 120.500 0.083 0.000 2.073 123 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 123 R C 2.525 178.806 176.300 -0.032 0.000 1.134 123 R CA 1.261 57.374 56.100 0.021 0.000 0.952 123 R CB -0.698 29.606 30.300 0.006 0.000 0.850 123 R HN 0.329 nan 8.270 nan 0.000 0.433 124 A N 1.232 124.003 122.820 -0.082 0.000 1.902 124 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 124 A C 2.167 179.671 177.584 -0.133 0.000 1.181 124 A CA 1.285 53.254 52.037 -0.113 0.000 0.623 124 A CB -0.499 18.412 19.000 -0.148 0.000 0.818 124 A HN 0.193 nan 8.150 nan 0.000 0.443 125 I N -0.429 120.030 120.570 -0.186 0.000 2.252 125 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 125 I C 2.274 178.343 176.117 -0.080 0.000 1.102 125 I CA 1.192 62.391 61.300 -0.169 0.000 1.385 125 I CB -0.336 37.532 38.000 -0.221 0.000 1.064 125 I HN 0.294 nan 8.210 nan 0.000 0.414 126 I N 0.820 121.371 120.570 -0.032 0.000 2.286 126 I HA -0.324 3.846 4.170 -0.001 0.000 0.248 126 I C 2.285 178.387 176.117 -0.024 0.000 1.115 126 I CA 1.589 62.885 61.300 -0.006 0.000 1.392 126 I CB -0.420 37.592 38.000 0.020 0.000 1.065 126 I HN 0.297 nan 8.210 nan 0.000 0.418 127 D N 0.594 120.973 120.400 -0.036 0.000 2.117 127 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 127 D C 2.171 178.442 176.300 -0.047 0.000 0.987 127 D CA 1.561 55.539 54.000 -0.038 0.000 0.829 127 D CB 0.075 40.849 40.800 -0.043 0.000 0.961 127 D HN 0.108 nan 8.370 nan 0.000 0.460 128 S N -0.602 115.060 115.700 -0.064 0.000 2.453 128 S HA 0.059 4.529 4.470 -0.001 0.000 0.231 128 S C 1.905 176.462 174.600 -0.071 0.000 1.005 128 S CA 0.659 58.815 58.200 -0.073 0.000 0.949 128 S CB -0.093 63.050 63.200 -0.094 0.000 0.774 128 S HN 0.455 nan 8.310 nan 0.000 0.510 129 A N 1.263 124.047 122.820 -0.060 0.000 2.168 129 A HA 0.050 4.370 4.320 -0.001 0.000 0.215 129 A C 0.877 178.441 177.584 -0.033 0.000 1.152 129 A CA 0.788 52.795 52.037 -0.049 0.000 0.716 129 A CB -0.566 18.416 19.000 -0.029 0.000 0.794 129 A HN 0.419 nan 8.150 nan 0.000 0.465 130 D N -2.641 117.740 120.400 -0.032 0.000 2.720 130 D HA -0.102 4.537 4.640 -0.001 0.000 0.229 130 D C 0.965 177.259 176.300 -0.010 0.000 1.198 130 D CA 1.921 55.908 54.000 -0.023 0.000 0.639 130 D CB -1.340 39.443 40.800 -0.030 0.000 1.003 130 D HN 1.187 nan 8.370 nan 0.000 0.411 131 G N -1.191 107.607 108.800 -0.004 0.000 2.352 131 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.204 131 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.204 131 G C 0.413 175.322 174.900 0.015 0.000 1.004 131 G CA -0.102 45.002 45.100 0.006 0.000 0.648 131 G HN 0.498 nan 8.290 nan 0.000 0.491 132 L N 3.699 124.933 121.223 0.018 0.000 2.410 132 L HA 0.332 4.672 4.340 -0.001 0.000 0.273 132 L C -1.346 175.546 176.870 0.036 0.000 1.152 132 L CA -1.514 53.347 54.840 0.035 0.000 0.855 132 L CB 0.382 42.465 42.059 0.041 0.000 1.129 132 L HN 0.126 nan 8.230 nan 0.000 0.463 133 P HA 0.049 nan 4.420 nan 0.000 0.271 133 P C -0.671 176.667 177.300 0.064 0.000 1.216 133 P CA -0.526 62.604 63.100 0.049 0.000 0.776 133 P CB 1.106 32.837 31.700 0.053 0.000 0.881 134 M N 4.016 123.651 119.600 0.058 0.000 2.233 134 M HA 0.262 4.741 4.480 -0.001 0.000 0.355 134 M C -1.299 175.055 176.300 0.090 0.000 1.191 134 M CA -0.418 54.930 55.300 0.080 0.000 1.101 134 M CB 0.758 33.404 32.600 0.077 0.000 1.592 134 M HN 0.032 nan 8.290 nan 0.000 0.461 135 V N 6.518 126.520 119.914 0.147 0.000 2.311 135 V HA 0.349 4.468 4.120 -0.001 0.000 0.275 135 V C -0.372 175.835 176.094 0.189 0.000 1.022 135 V CA -0.890 61.518 62.300 0.180 0.000 0.830 135 V CB 0.964 32.945 31.823 0.264 0.000 1.012 135 V HN 0.743 nan 8.190 nan 0.000 0.452 136 V N 5.283 125.242 119.914 0.074 0.000 2.740 136 V HA 0.091 4.210 4.120 -0.001 0.000 0.303 136 V C -0.275 175.976 176.094 0.262 0.000 1.054 136 V CA -0.078 62.239 62.300 0.028 0.000 1.106 136 V CB 0.624 32.323 31.823 -0.207 0.000 0.957 136 V HN 0.712 nan 8.190 nan 0.000 0.486 137 Y N 5.457 125.902 120.300 0.241 0.000 2.388 137 Y HA 0.349 4.898 4.550 -0.001 0.000 0.328 137 Y C 0.102 176.118 175.900 0.193 0.000 0.963 137 Y CA -1.726 56.514 58.100 0.233 0.000 1.240 137 Y CB 1.012 39.682 38.460 0.350 0.000 1.118 137 Y HN 0.754 nan 8.280 nan 0.000 0.484 138 N N 7.134 126.030 118.700 0.326 0.000 2.485 138 N HA 0.338 5.078 4.740 -0.001 0.000 0.243 138 N C -1.128 174.391 175.510 0.015 0.000 0.987 138 N CA -0.083 53.037 53.050 0.116 0.000 0.940 138 N CB 0.530 39.080 38.487 0.105 0.000 1.122 138 N HN 0.779 nan 8.380 nan 0.000 0.509 139 I N 6.681 127.171 120.570 -0.134 0.000 2.917 139 I HA 0.303 4.473 4.170 -0.001 0.000 0.292 139 I C -1.864 174.194 176.117 -0.099 0.000 1.510 139 I CA -2.036 59.165 61.300 -0.165 0.000 0.858 139 I CB 1.241 39.003 38.000 -0.397 0.000 1.862 139 I HN 0.443 nan 8.210 nan 0.000 0.615 140 P HA -0.265 nan 4.420 nan 0.000 0.216 140 P C 1.468 178.765 177.300 -0.005 0.000 1.154 140 P CA 2.105 65.203 63.100 -0.004 0.000 0.865 140 P CB 0.204 31.918 31.700 0.023 0.000 0.789 141 A N 0.047 122.884 122.820 0.028 0.000 1.917 141 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 141 A C 2.462 180.035 177.584 -0.018 0.000 1.182 141 A CA 1.965 54.023 52.037 0.035 0.000 0.633 141 A CB -1.431 17.640 19.000 0.119 0.000 0.819 141 A HN 0.204 nan 8.150 nan 0.000 0.448 142 L N -0.727 120.460 121.223 -0.060 0.000 2.316 142 L HA -0.017 4.323 4.340 -0.001 0.000 0.207 142 L C 2.820 179.562 176.870 -0.214 0.000 1.070 142 L CA 1.153 55.914 54.840 -0.132 0.000 0.820 142 L CB -0.385 41.587 42.059 -0.145 0.000 0.992 142 L HN 0.563 nan 8.230 nan 0.000 0.466 143 S N -0.371 115.220 115.700 -0.181 0.000 2.436 143 S HA 0.045 4.515 4.470 -0.001 0.000 0.228 143 S C 1.729 176.322 174.600 -0.012 0.000 1.014 143 S CA 0.790 58.916 58.200 -0.122 0.000 0.950 143 S CB 0.241 63.420 63.200 -0.035 0.000 0.784 143 S HN 0.519 nan 8.310 nan 0.000 0.504 144 G N 0.288 109.074 108.800 -0.023 0.000 2.199 144 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.254 144 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.254 144 G C 0.087 175.003 174.900 0.026 0.000 0.982 144 G CA 0.113 45.210 45.100 -0.004 0.000 0.632 144 G HN 0.804 nan 8.290 nan 0.000 0.529 145 V N 1.660 121.602 119.914 0.047 0.000 2.427 145 V HA 0.366 4.485 4.120 -0.001 0.000 0.268 145 V C 0.524 176.635 176.094 0.028 0.000 1.046 145 V CA 0.112 62.448 62.300 0.059 0.000 0.970 145 V CB 1.209 33.062 31.823 0.050 0.000 1.001 145 V HN 0.312 nan 8.190 nan 0.000 0.476 146 K N 6.521 126.941 120.400 0.032 0.000 2.347 146 K HA 0.537 4.856 4.320 -0.001 0.000 0.262 146 K C -0.819 175.787 176.600 0.010 0.000 1.052 146 K CA -0.305 55.993 56.287 0.019 0.000 0.946 146 K CB 1.067 33.577 32.500 0.015 0.000 1.220 146 K HN 0.532 nan 8.250 nan 0.000 0.450 147 L N 2.088 123.312 121.223 0.002 0.000 2.379 147 L HA 0.313 4.653 4.340 -0.001 0.000 0.269 147 L C 1.037 177.876 176.870 -0.052 0.000 1.084 147 L CA -0.617 54.208 54.840 -0.024 0.000 0.802 147 L CB 1.174 43.237 42.059 0.007 0.000 1.175 147 L HN 0.623 nan 8.230 nan 0.000 0.448 148 T N -1.351 113.138 114.554 -0.109 0.000 2.881 148 T HA 0.222 4.571 4.350 -0.001 0.000 0.278 148 T C 0.827 175.468 174.700 -0.098 0.000 0.982 148 T CA -0.774 61.265 62.100 -0.100 0.000 0.989 148 T CB 1.325 70.119 68.868 -0.124 0.000 1.058 148 T HN 0.457 nan 8.240 nan 0.000 0.529 149 L N 0.593 121.766 121.223 -0.083 0.000 2.042 149 L HA -0.032 4.308 4.340 -0.001 0.000 0.210 149 L C 1.970 178.806 176.870 -0.057 0.000 1.076 149 L CA 1.960 56.759 54.840 -0.069 0.000 0.749 149 L CB -1.059 40.946 42.059 -0.090 0.000 0.893 149 L HN 0.708 nan 8.230 nan 0.000 0.432 150 D N -0.845 119.506 120.400 -0.082 0.000 2.144 150 D HA -0.201 4.438 4.640 -0.001 0.000 0.199 150 D C 2.138 178.373 176.300 -0.108 0.000 0.984 150 D CA 1.283 55.239 54.000 -0.074 0.000 0.834 150 D CB -0.027 40.721 40.800 -0.086 0.000 0.955 150 D HN 0.585 nan 8.370 nan 0.000 0.465 151 Q N -0.099 119.554 119.800 -0.245 0.000 2.083 151 Q HA -0.063 4.277 4.340 -0.001 0.000 0.198 151 Q C 2.306 178.301 176.000 -0.008 0.000 0.969 151 Q CA 0.507 56.040 55.803 -0.449 0.000 0.838 151 Q CB 0.221 28.434 28.738 -0.875 0.000 0.900 151 Q HN 0.260 nan 8.270 nan 0.000 0.436 152 I N 1.680 122.247 120.570 -0.004 0.000 2.179 152 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 152 I C 1.786 177.942 176.117 0.064 0.000 1.088 152 I CA 1.220 62.550 61.300 0.050 0.000 1.357 152 I CB -1.278 36.737 38.000 0.024 0.000 1.051 152 I HN 0.262 nan 8.210 nan 0.000 0.409 153 N N 0.666 119.421 118.700 0.092 0.000 2.104 153 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 153 N C 1.841 177.427 175.510 0.127 0.000 1.024 153 N CA 1.844 55.000 53.050 0.177 0.000 0.853 153 N CB -0.611 37.988 38.487 0.187 0.000 1.008 153 N HN 0.353 nan 8.380 nan 0.000 0.424 154 T N 2.030 116.673 114.554 0.148 0.000 2.708 154 T HA 0.009 4.358 4.350 -0.001 0.000 0.266 154 T C 2.161 176.950 174.700 0.148 0.000 1.037 154 T CA 0.610 62.825 62.100 0.192 0.000 1.146 154 T CB -0.217 68.859 68.868 0.346 0.000 0.865 154 T HN 0.134 nan 8.240 nan 0.000 0.435 155 L N 1.407 122.731 121.223 0.169 0.000 2.017 155 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 155 L C 2.762 179.576 176.870 -0.093 0.000 1.073 155 L CA 1.173 56.022 54.840 0.015 0.000 0.745 155 L CB -0.833 41.223 42.059 -0.006 0.000 0.894 155 L HN 0.261 nan 8.230 nan 0.000 0.432 156 V N -3.443 116.407 119.914 -0.107 0.000 3.078 156 V HA -0.115 4.005 4.120 -0.001 0.000 0.265 156 V C 1.895 177.888 176.094 -0.168 0.000 1.122 156 V CA 1.747 63.932 62.300 -0.191 0.000 1.141 156 V CB -1.194 30.426 31.823 -0.339 0.000 0.735 156 V HN 0.605 nan 8.190 nan 0.000 0.498 157 T N -2.345 112.158 114.554 -0.085 0.000 3.092 157 T HA 0.425 4.775 4.350 -0.001 0.000 0.258 157 T C 0.429 175.125 174.700 -0.006 0.000 1.031 157 T CA -0.328 61.755 62.100 -0.029 0.000 0.925 157 T CB -0.389 68.505 68.868 0.043 0.000 1.036 157 T HN 0.393 nan 8.240 nan 0.000 0.544 158 L N 2.019 123.230 121.223 -0.020 0.000 2.461 158 L HA 0.296 4.636 4.340 -0.001 0.000 0.272 158 L C -2.135 174.731 176.870 -0.007 0.000 1.197 158 L CA -2.135 52.701 54.840 -0.007 0.000 0.836 158 L CB 0.153 42.202 42.059 -0.017 0.000 1.105 158 L HN -0.023 nan 8.230 nan 0.000 0.477 159 P HA 0.055 nan 4.420 nan 0.000 0.262 159 P C 0.583 177.885 177.300 0.003 0.000 1.199 159 P CA 0.789 63.892 63.100 0.004 0.000 0.763 159 P CB 0.708 32.413 31.700 0.007 0.000 0.790 160 G N 1.603 110.404 108.800 0.002 0.000 2.213 160 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.226 160 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.226 160 G C 0.078 174.981 174.900 0.004 0.000 0.992 160 G CA -0.307 44.796 45.100 0.006 0.000 0.632 160 G HN 0.513 nan 8.290 nan 0.000 0.511 161 V N 1.324 121.230 119.914 -0.013 0.000 2.530 161 V HA 0.583 4.703 4.120 -0.001 0.000 0.282 161 V C 1.438 177.518 176.094 -0.023 0.000 1.048 161 V CA 1.105 63.389 62.300 -0.028 0.000 0.997 161 V CB 1.436 33.213 31.823 -0.076 0.000 0.987 161 V HN 0.733 nan 8.190 nan 0.000 0.477 162 G N 2.780 111.578 108.800 -0.003 0.000 3.274 162 G HA2 0.660 4.620 3.960 -0.001 0.000 0.250 162 G HA3 0.660 4.620 3.960 -0.001 0.000 0.250 162 G C 0.105 174.998 174.900 -0.012 0.000 1.024 162 G CA 0.718 45.816 45.100 -0.002 0.000 0.840 162 G HN 1.071 nan 8.290 nan 0.000 0.522 163 A N -0.652 122.165 122.820 -0.005 0.000 2.540 163 A HA 0.734 5.054 4.320 -0.001 0.000 0.291 163 A C -2.456 175.135 177.584 0.011 0.000 1.083 163 A CA -0.589 51.436 52.037 -0.020 0.000 0.650 163 A CB 1.268 20.301 19.000 0.056 0.000 1.292 163 A HN 0.835 nan 8.150 nan 0.000 0.435 164 L N 0.167 121.395 121.223 0.008 0.000 2.470 164 L HA 0.638 4.977 4.340 -0.001 0.000 0.268 164 L C -0.607 176.358 176.870 0.159 0.000 0.964 164 L CA -0.211 54.665 54.840 0.060 0.000 0.839 164 L CB 1.817 43.870 42.059 -0.009 0.000 1.276 164 L HN 0.694 nan 8.230 nan 0.000 0.403 165 K N 3.661 124.175 120.400 0.189 0.000 2.268 165 K HA 0.325 4.644 4.320 -0.001 0.000 0.276 165 K C -0.731 175.954 176.600 0.142 0.000 1.080 165 K CA -0.502 55.865 56.287 0.132 0.000 0.910 165 K CB 0.930 33.311 32.500 -0.199 0.000 1.163 165 K HN 0.709 nan 8.250 nan 0.000 0.465 166 Q N 3.099 122.960 119.800 0.101 0.000 2.571 166 Q HA 0.124 4.463 4.340 -0.001 0.000 0.222 166 Q C -1.131 174.887 176.000 0.031 0.000 1.167 166 Q CA -0.020 55.830 55.803 0.080 0.000 0.966 166 Q CB 0.745 29.520 28.738 0.062 0.000 1.274 166 Q HN 0.407 nan 8.270 nan 0.000 0.552 167 T N 2.463 117.023 114.554 0.008 0.000 3.579 167 T HA 0.375 4.725 4.350 -0.001 0.000 0.328 167 T C -0.798 173.829 174.700 -0.122 0.000 1.481 167 T CA -0.142 61.822 62.100 -0.227 0.000 1.144 167 T CB -0.192 68.547 68.868 -0.215 0.000 1.205 167 T HN 0.421 nan 8.240 nan 0.000 0.812 168 S N 0.729 116.481 115.700 0.087 0.000 2.533 168 S HA 0.594 5.064 4.470 -0.001 0.000 0.271 168 S C 0.915 175.741 174.600 0.376 0.000 1.143 168 S CA -0.556 57.819 58.200 0.292 0.000 0.891 168 S CB 1.463 64.751 63.200 0.148 0.000 1.105 168 S HN 0.479 nan 8.310 nan 0.000 0.468 169 G N 1.468 110.456 108.800 0.313 0.000 3.141 169 G HA2 0.133 4.092 3.960 -0.001 0.000 0.218 169 G HA3 0.133 4.092 3.960 -0.001 0.000 0.218 169 G C 0.038 175.003 174.900 0.108 0.000 1.170 169 G CA -0.140 45.058 45.100 0.163 0.000 0.769 169 G HN 0.676 nan 8.290 nan 0.000 0.546 170 D N 1.180 121.649 120.400 0.116 0.000 2.435 170 D HA 0.132 4.772 4.640 -0.001 0.000 0.230 170 D C 1.472 177.836 176.300 0.105 0.000 1.215 170 D CA -0.325 53.735 54.000 0.100 0.000 0.947 170 D CB 0.395 41.246 40.800 0.085 0.000 1.048 170 D HN 0.083 nan 8.370 nan 0.000 0.512 171 L N 3.391 124.680 121.223 0.110 0.000 2.552 171 L HA -0.104 4.235 4.340 -0.001 0.000 0.227 171 L C 1.590 178.553 176.870 0.154 0.000 1.146 171 L CA 0.228 55.132 54.840 0.106 0.000 0.858 171 L CB -0.342 41.766 42.059 0.082 0.000 0.969 171 L HN 0.442 nan 8.230 nan 0.000 0.451 172 Y N 1.110 121.422 120.300 0.019 0.000 2.243 172 Y HA -0.201 4.349 4.550 -0.000 0.000 0.293 172 Y C 2.565 178.474 175.900 0.015 0.000 1.124 172 Y CA 1.431 59.539 58.100 0.013 0.000 1.159 172 Y CB -0.345 38.121 38.460 0.010 0.000 1.008 172 Y HN 0.165 nan 8.280 nan 0.000 0.527 173 Q N -0.519 119.237 119.800 -0.073 0.000 2.119 173 Q HA -0.217 4.123 4.340 -0.001 0.000 0.201 173 Q C 2.246 178.208 176.000 -0.064 0.000 0.972 173 Q CA 1.818 57.520 55.803 -0.169 0.000 0.847 173 Q CB -0.165 28.520 28.738 -0.089 0.000 0.903 173 Q HN 0.518 nan 8.270 nan 0.000 0.433 174 M N 0.808 120.413 119.600 0.007 0.000 2.080 174 M HA -0.199 4.281 4.480 -0.001 0.000 0.260 174 M C 1.906 178.215 176.300 0.014 0.000 1.068 174 M CA 1.766 57.079 55.300 0.021 0.000 1.109 174 M CB -0.304 32.319 32.600 0.040 0.000 1.342 174 M HN 0.184 nan 8.290 nan 0.000 0.405 175 E N -0.131 120.089 120.200 0.034 0.000 2.077 175 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 175 E C 1.924 178.530 176.600 0.009 0.000 0.989 175 E CA 1.743 58.168 56.400 0.041 0.000 0.800 175 E CB -0.275 29.485 29.700 0.100 0.000 0.746 175 E HN 0.739 nan 8.360 nan 0.000 0.452 176 Q N 0.080 119.853 119.800 -0.045 0.000 2.084 176 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 176 Q C 2.495 178.461 176.000 -0.056 0.000 0.978 176 Q CA 1.558 57.306 55.803 -0.092 0.000 0.844 176 Q CB -0.123 28.473 28.738 -0.237 0.000 0.898 176 Q HN 0.367 nan 8.270 nan 0.000 0.426 177 I N 0.382 120.940 120.570 -0.020 0.000 2.179 177 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 177 I C 2.538 178.703 176.117 0.079 0.000 1.088 177 I CA 1.038 62.376 61.300 0.064 0.000 1.357 177 I CB -0.190 37.849 38.000 0.066 0.000 1.051 177 I HN 0.112 nan 8.210 nan 0.000 0.409 178 R N 1.531 122.051 120.500 0.032 0.000 2.096 178 R HA -0.188 4.151 4.340 -0.001 0.000 0.235 178 R C 2.243 178.542 176.300 -0.001 0.000 1.127 178 R CA 1.598 57.712 56.100 0.023 0.000 0.968 178 R CB -0.547 29.757 30.300 0.006 0.000 0.861 178 R HN 0.219 nan 8.270 nan 0.000 0.440 179 R N -0.060 120.426 120.500 -0.023 0.000 2.075 179 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 179 R C 1.973 178.214 176.300 -0.099 0.000 1.126 179 R CA 1.850 57.925 56.100 -0.043 0.000 0.963 179 R CB -0.284 29.997 30.300 -0.032 0.000 0.858 179 R HN 0.286 nan 8.270 nan 0.000 0.435 180 E N -0.220 119.875 120.200 -0.176 0.000 2.152 180 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 180 E C -0.265 175.996 176.600 -0.565 0.000 0.983 180 E CA 1.106 57.270 56.400 -0.393 0.000 0.818 180 E CB 0.268 29.646 29.700 -0.537 0.000 0.758 180 E HN 0.459 nan 8.360 nan 0.000 0.467 181 H N 0.014 119.071 119.070 -0.021 0.000 2.541 181 H HA 0.179 4.735 4.556 -0.001 0.000 0.246 181 H C -1.948 173.365 175.328 -0.025 0.000 1.341 181 H CA -1.697 54.338 56.048 -0.022 0.000 1.469 181 H CB 1.204 30.951 29.762 -0.025 0.000 1.472 181 H HN 0.203 nan 8.280 nan 0.000 0.503 182 P HA -0.129 nan 4.420 nan 0.000 0.221 182 P C 0.441 177.753 177.300 0.020 0.000 1.145 182 P CA 1.085 64.197 63.100 0.019 0.000 0.795 182 P CB 0.604 32.306 31.700 0.002 0.000 0.775 183 D N -0.993 119.426 120.400 0.031 0.000 2.398 183 D HA 0.088 4.728 4.640 -0.001 0.000 0.210 183 D C 0.839 177.136 176.300 -0.005 0.000 1.094 183 D CA -0.313 53.693 54.000 0.011 0.000 0.839 183 D CB -0.020 40.787 40.800 0.012 0.000 0.963 183 D HN 0.153 nan 8.370 nan 0.000 0.506 184 L N 1.708 122.934 121.223 0.006 0.000 2.490 184 L HA 0.027 4.367 4.340 -0.001 0.000 0.274 184 L C -0.214 176.598 176.870 -0.097 0.000 1.201 184 L CA -0.019 54.794 54.840 -0.045 0.000 0.869 184 L CB 0.939 42.970 42.059 -0.048 0.000 1.123 184 L HN -0.285 nan 8.230 nan 0.000 0.484 185 V N 6.719 126.543 119.914 -0.150 0.000 2.439 185 V HA 0.150 4.269 4.120 -0.001 0.000 0.271 185 V C -0.021 175.851 176.094 -0.370 0.000 1.040 185 V CA -0.216 61.917 62.300 -0.278 0.000 1.002 185 V CB 0.794 32.430 31.823 -0.311 0.000 1.000 185 V HN 0.566 nan 8.190 nan 0.000 0.477 186 L N 7.798 128.804 121.223 -0.362 0.000 2.345 186 L HA 0.524 4.863 4.340 -0.001 0.000 0.274 186 L C -0.943 175.786 176.870 -0.236 0.000 0.999 186 L CA -0.290 54.399 54.840 -0.252 0.000 0.849 186 L CB 0.998 42.990 42.059 -0.112 0.000 1.220 186 L HN 0.503 nan 8.230 nan 0.000 0.422 187 Y N 2.922 123.214 120.300 -0.014 0.000 2.365 187 Y HA 0.311 4.860 4.550 -0.001 0.000 0.340 187 Y C 0.766 176.658 175.900 -0.013 0.000 1.016 187 Y CA -0.412 57.680 58.100 -0.014 0.000 1.196 187 Y CB 0.559 38.977 38.460 -0.069 0.000 1.167 187 Y HN 0.634 nan 8.280 nan 0.000 0.509 188 N N 1.516 120.326 118.700 0.183 0.000 2.475 188 N HA 0.170 4.910 4.740 -0.001 0.000 0.267 188 N C 1.025 176.604 175.510 0.115 0.000 1.169 188 N CA 0.404 53.535 53.050 0.135 0.000 0.947 188 N CB 0.883 39.449 38.487 0.132 0.000 1.061 188 N HN 0.876 nan 8.380 nan 0.000 0.466 189 G N 2.208 111.015 108.800 0.012 0.000 2.662 189 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.212 189 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.212 189 G C -0.379 174.397 174.900 -0.207 0.000 1.141 189 G CA 0.241 45.250 45.100 -0.153 0.000 0.797 189 G HN 0.539 nan 8.290 nan 0.000 0.531 190 Y N 2.020 122.371 120.300 0.085 0.000 2.434 190 Y HA 0.288 4.838 4.550 -0.000 0.000 0.341 190 Y C 0.741 176.726 175.900 0.140 0.000 0.965 190 Y CA -1.710 56.441 58.100 0.085 0.000 1.205 190 Y CB 1.311 39.820 38.460 0.082 0.000 1.121 190 Y HN 0.002 nan 8.280 nan 0.000 0.507 191 D N 1.068 121.623 120.400 0.258 0.000 2.133 191 D HA -0.226 4.414 4.640 -0.001 0.000 0.195 191 D C 1.700 178.220 176.300 0.367 0.000 0.997 191 D CA 1.596 55.756 54.000 0.266 0.000 0.840 191 D CB 0.046 40.941 40.800 0.159 0.000 0.947 191 D HN 0.694 nan 8.370 nan 0.000 0.452 192 E N 1.021 121.386 120.200 0.275 0.000 2.510 192 E HA -0.143 4.207 4.350 -0.001 0.000 0.202 192 E C 1.711 178.427 176.600 0.194 0.000 1.072 192 E CA 0.556 57.077 56.400 0.202 0.000 0.883 192 E CB -0.463 29.304 29.700 0.111 0.000 0.818 192 E HN 0.566 nan 8.360 nan 0.000 0.548 193 I N -4.853 115.868 120.570 0.253 0.000 3.994 193 I HA 0.278 4.447 4.170 -0.001 0.000 0.323 193 I C 1.300 177.566 176.117 0.248 0.000 1.501 193 I CA -0.748 60.674 61.300 0.204 0.000 1.112 193 I CB -0.219 37.872 38.000 0.152 0.000 1.254 193 I HN -0.252 nan 8.210 nan 0.000 0.495 194 F N 3.230 123.294 119.950 0.190 0.000 2.045 194 F HA -0.349 4.177 4.527 -0.001 0.000 0.297 194 F C 2.517 178.402 175.800 0.142 0.000 1.114 194 F CA 2.756 60.875 58.000 0.198 0.000 1.207 194 F CB -0.233 38.966 39.000 0.332 0.000 0.964 194 F HN 0.240 nan 8.300 nan 0.000 0.486 195 A N -0.840 122.101 122.820 0.202 0.000 1.883 195 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 195 A C 2.355 179.925 177.584 -0.023 0.000 1.186 195 A CA 2.278 54.346 52.037 0.051 0.000 0.624 195 A CB -1.344 17.725 19.000 0.115 0.000 0.822 195 A HN 0.465 nan 8.150 nan 0.000 0.444 196 S N -0.565 115.149 115.700 0.024 0.000 2.402 196 S HA -0.017 4.453 4.470 -0.001 0.000 0.229 196 S C 2.030 176.624 174.600 -0.011 0.000 1.021 196 S CA 0.953 59.161 58.200 0.014 0.000 0.974 196 S CB -0.544 62.680 63.200 0.040 0.000 0.800 196 S HN 0.782 nan 8.310 nan 0.000 0.484 197 G N 1.794 110.579 108.800 -0.025 0.000 2.418 197 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.217 197 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.217 197 G C 1.314 176.147 174.900 -0.111 0.000 1.158 197 G CA 0.502 45.576 45.100 -0.042 0.000 0.771 197 G HN 0.428 nan 8.290 nan 0.000 0.545 198 L N -0.374 120.715 121.223 -0.223 0.000 2.046 198 L HA -0.020 4.320 4.340 -0.001 0.000 0.208 198 L C 2.697 179.502 176.870 -0.107 0.000 1.077 198 L CA 0.514 55.223 54.840 -0.218 0.000 0.747 198 L CB -0.430 41.438 42.059 -0.319 0.000 0.896 198 L HN 0.218 nan 8.230 nan 0.000 0.432 199 L N 0.233 121.410 121.223 -0.077 0.000 2.131 199 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 199 L C 2.503 179.361 176.870 -0.020 0.000 1.092 199 L CA 1.814 56.632 54.840 -0.036 0.000 0.759 199 L CB -0.529 41.519 42.059 -0.019 0.000 0.903 199 L HN 0.141 nan 8.230 nan 0.000 0.435 200 A N -1.704 121.106 122.820 -0.016 0.000 2.067 200 A HA 0.369 4.688 4.320 -0.001 0.000 0.217 200 A C 1.874 179.459 177.584 0.002 0.000 1.156 200 A CA 1.078 53.119 52.037 0.007 0.000 0.683 200 A CB -0.406 18.609 19.000 0.025 0.000 0.808 200 A HN 0.639 nan 8.150 nan 0.000 0.455 201 G N -2.741 106.047 108.800 -0.020 0.000 3.246 201 G HA2 0.314 4.274 3.960 -0.001 0.000 0.218 201 G HA3 0.314 4.274 3.960 -0.001 0.000 0.218 201 G C 0.414 175.290 174.900 -0.039 0.000 0.978 201 G CA 0.072 45.159 45.100 -0.021 0.000 0.825 201 G HN 1.190 nan 8.290 nan 0.000 0.546 202 A N 1.236 124.023 122.820 -0.054 0.000 2.445 202 A HA 0.503 4.822 4.320 -0.001 0.000 0.242 202 A C 0.828 178.358 177.584 -0.090 0.000 1.075 202 A CA 1.046 53.040 52.037 -0.071 0.000 0.777 202 A CB 0.249 19.205 19.000 -0.073 0.000 1.013 202 A HN 0.673 nan 8.150 nan 0.000 0.493 203 D N 0.171 120.518 120.400 -0.087 0.000 2.593 203 D HA 0.454 5.094 4.640 -0.001 0.000 0.241 203 D C 0.326 176.610 176.300 -0.027 0.000 1.257 203 D CA 0.495 54.455 54.000 -0.068 0.000 0.828 203 D CB -0.044 40.715 40.800 -0.068 0.000 1.049 203 D HN 0.941 nan 8.370 nan 0.000 0.490 204 G N -1.819 106.986 108.800 0.010 0.000 2.323 204 G HA2 0.558 4.518 3.960 -0.001 0.000 0.291 204 G HA3 0.558 4.518 3.960 -0.001 0.000 0.291 204 G C -1.012 174.092 174.900 0.341 0.000 1.278 204 G CA -0.323 44.890 45.100 0.189 0.000 0.860 204 G HN 0.645 nan 8.290 nan 0.000 0.504 205 G N -1.357 107.770 108.800 0.545 0.000 2.601 205 G HA2 0.640 4.599 3.960 -0.001 0.000 0.291 205 G HA3 0.640 4.599 3.960 -0.001 0.000 0.291 205 G C -1.870 173.228 174.900 0.330 0.000 1.456 205 G CA -0.574 44.845 45.100 0.532 0.000 0.804 205 G HN 0.880 nan 8.290 nan 0.000 0.499 206 I N 0.518 121.069 120.570 -0.032 0.000 2.478 206 I HA 0.683 4.853 4.170 -0.001 0.000 0.287 206 I C 0.193 175.843 176.117 -0.779 0.000 1.042 206 I CA -0.590 60.434 61.300 -0.460 0.000 1.067 206 I CB 2.378 39.934 38.000 -0.740 0.000 1.233 206 I HN 0.856 nan 8.210 nan 0.000 0.431 207 G N 2.136 110.052 108.800 -1.474 0.000 2.742 207 G HA2 0.350 4.310 3.960 -0.001 0.000 0.296 207 G HA3 0.350 4.310 3.960 -0.001 0.000 0.296 207 G C 0.313 174.652 174.900 -0.935 0.000 1.436 207 G CA -0.023 44.317 45.100 -1.266 0.000 0.928 207 G HN 0.601 nan 8.290 nan 0.000 0.520 208 S N -0.388 115.065 115.700 -0.411 0.000 2.383 208 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 208 S C 2.298 176.843 174.600 -0.092 0.000 1.026 208 S CA 2.263 60.354 58.200 -0.181 0.000 0.981 208 S CB -0.662 62.555 63.200 0.028 0.000 0.818 208 S HN 1.322 nan 8.310 nan 0.000 0.472 209 T N -1.843 112.679 114.554 -0.055 0.000 3.098 209 T HA 0.011 4.361 4.350 -0.001 0.000 0.266 209 T C 1.325 176.145 174.700 0.200 0.000 1.145 209 T CA 0.397 62.555 62.100 0.096 0.000 1.092 209 T CB -0.764 68.207 68.868 0.171 0.000 0.908 209 T HN 0.387 nan 8.240 nan 0.000 0.526 210 Y N 2.312 122.535 120.300 -0.128 0.000 2.403 210 Y HA 0.072 4.622 4.550 -0.001 0.000 0.291 210 Y C 2.359 178.218 175.900 -0.068 0.000 1.143 210 Y CA -0.596 57.424 58.100 -0.134 0.000 1.257 210 Y CB -1.054 37.274 38.460 -0.220 0.000 0.984 210 Y HN 0.351 nan 8.280 nan 0.000 0.550 211 N N 0.687 119.465 118.700 0.131 0.000 2.223 211 N HA -0.134 4.606 4.740 -0.001 0.000 0.185 211 N C 1.707 177.346 175.510 0.214 0.000 1.016 211 N CA 1.873 55.009 53.050 0.144 0.000 0.863 211 N CB -0.132 38.424 38.487 0.115 0.000 0.983 211 N HN 0.558 nan 8.380 nan 0.000 0.429 212 I N -2.516 118.143 120.570 0.148 0.000 4.057 212 I HA 0.257 4.427 4.170 -0.001 0.000 0.334 212 I C 0.998 177.044 176.117 -0.118 0.000 1.308 212 I CA 0.154 61.562 61.300 0.180 0.000 1.125 212 I CB 0.219 38.319 38.000 0.167 0.000 1.034 212 I HN -0.091 nan 8.210 nan 0.000 0.401 213 M N -0.692 118.659 119.600 -0.416 0.000 4.752 213 M HA 0.514 4.994 4.480 -0.001 0.000 0.582 213 M C 0.851 176.555 176.300 -0.994 0.000 2.135 213 M CA -0.092 54.449 55.300 -1.266 0.000 0.515 213 M CB -0.078 32.013 32.600 -0.849 0.000 1.472 213 M HN -0.067 nan 8.290 nan 0.000 0.624 214 G N 1.802 110.316 108.800 -0.476 0.000 2.469 214 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 214 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 214 G C 0.911 175.657 174.900 -0.257 0.000 1.136 214 G CA 1.606 46.563 45.100 -0.239 0.000 0.759 214 G HN 0.955 nan 8.290 nan 0.000 0.562 215 W N 0.855 122.097 121.300 -0.097 0.000 2.364 215 W HA 0.044 4.704 4.660 -0.000 0.000 0.281 215 W C 2.293 178.732 176.519 -0.133 0.000 1.219 215 W CA 0.662 57.945 57.345 -0.104 0.000 1.220 215 W CB -0.353 29.053 29.460 -0.090 0.000 1.127 215 W HN 0.054 nan 8.180 nan 0.000 0.556 216 R N -0.499 119.617 120.500 -0.640 0.000 2.075 216 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 216 R C 2.127 178.135 176.300 -0.487 0.000 1.126 216 R CA 1.878 57.667 56.100 -0.518 0.000 0.963 216 R CB -0.961 28.878 30.300 -0.770 0.000 0.858 216 R HN 0.268 nan 8.270 nan 0.000 0.435 217 Y N 1.061 121.076 120.300 -0.475 0.000 2.242 217 Y HA -0.150 4.400 4.550 -0.001 0.000 0.291 217 Y C 2.611 178.348 175.900 -0.272 0.000 1.137 217 Y CA 0.954 58.677 58.100 -0.628 0.000 1.181 217 Y CB -0.172 37.512 38.460 -1.294 0.000 0.989 217 Y HN 0.006 nan 8.280 nan 0.000 0.527 218 Q N -0.510 119.243 119.800 -0.079 0.000 2.124 218 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 218 Q C 2.570 178.605 176.000 0.058 0.000 0.977 218 Q CA 1.385 57.201 55.803 0.022 0.000 0.850 218 Q CB -0.794 27.961 28.738 0.028 0.000 0.901 218 Q HN 0.607 nan 8.270 nan 0.000 0.429 219 G N 0.667 109.485 108.800 0.030 0.000 2.422 219 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.218 219 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.218 219 G C 1.534 176.469 174.900 0.058 0.000 1.140 219 G CA 0.208 45.335 45.100 0.045 0.000 0.775 219 G HN 0.247 nan 8.290 nan 0.000 0.545 220 I N 0.308 120.928 120.570 0.083 0.000 2.286 220 I HA -0.110 4.060 4.170 -0.001 0.000 0.245 220 I C 2.715 178.932 176.117 0.168 0.000 1.104 220 I CA 0.322 61.711 61.300 0.149 0.000 1.397 220 I CB -0.160 38.011 38.000 0.285 0.000 1.072 220 I HN 0.001 nan 8.210 nan 0.000 0.417 221 V N 1.241 121.291 119.914 0.227 0.000 2.332 221 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 221 V C 2.530 178.676 176.094 0.085 0.000 1.055 221 V CA 2.084 64.478 62.300 0.156 0.000 1.038 221 V CB -0.691 31.241 31.823 0.181 0.000 0.651 221 V HN 0.425 nan 8.190 nan 0.000 0.450 222 K N 0.083 120.530 120.400 0.078 0.000 2.025 222 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 222 K C 2.233 178.858 176.600 0.042 0.000 1.049 222 K CA 1.398 57.716 56.287 0.052 0.000 0.933 222 K CB -0.344 32.185 32.500 0.047 0.000 0.714 222 K HN 0.400 nan 8.250 nan 0.000 0.438 223 A N 1.434 124.281 122.820 0.046 0.000 1.883 223 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 223 A C 2.134 179.736 177.584 0.029 0.000 1.186 223 A CA 1.418 53.476 52.037 0.035 0.000 0.624 223 A CB -0.682 18.340 19.000 0.037 0.000 0.822 223 A HN 0.330 nan 8.150 nan 0.000 0.444 224 L N -0.780 120.463 121.223 0.033 0.000 2.056 224 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 224 L C 2.650 179.528 176.870 0.014 0.000 1.078 224 L CA 1.876 56.728 54.840 0.019 0.000 0.749 224 L CB -0.447 41.618 42.059 0.011 0.000 0.901 224 L HN 0.488 nan 8.230 nan 0.000 0.433 225 K N 0.735 121.146 120.400 0.019 0.000 2.103 225 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 225 K C 1.334 177.942 176.600 0.014 0.000 1.048 225 K CA 1.588 57.884 56.287 0.015 0.000 0.930 225 K CB 0.071 32.583 32.500 0.021 0.000 0.716 225 K HN 0.403 nan 8.250 nan 0.000 0.444 226 E N -0.860 119.350 120.200 0.016 0.000 2.437 226 E HA 0.084 4.434 4.350 -0.001 0.000 0.189 226 E C 0.453 177.060 176.600 0.011 0.000 1.054 226 E CA 0.282 56.690 56.400 0.013 0.000 0.874 226 E CB 0.557 30.266 29.700 0.015 0.000 1.011 226 E HN 0.561 nan 8.360 nan 0.000 0.474 227 G N 2.803 111.609 108.800 0.011 0.000 2.179 227 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 227 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 227 G C -0.109 174.797 174.900 0.010 0.000 1.010 227 G CA 0.446 45.551 45.100 0.009 0.000 0.736 227 G HN 0.314 nan 8.290 nan 0.000 0.513 228 D N 0.053 120.461 120.400 0.013 0.000 2.524 228 D HA 0.446 5.085 4.640 -0.001 0.000 0.222 228 D C 1.683 177.992 176.300 0.016 0.000 1.142 228 D CA -0.751 53.258 54.000 0.014 0.000 0.973 228 D CB -0.039 40.771 40.800 0.016 0.000 1.025 228 D HN 0.074 nan 8.370 nan 0.000 0.519 229 I N 2.012 122.590 120.570 0.013 0.000 2.142 229 I HA -0.289 3.881 4.170 -0.001 0.000 0.240 229 I C 2.467 178.594 176.117 0.016 0.000 1.078 229 I CA 1.335 62.644 61.300 0.014 0.000 1.343 229 I CB -0.329 37.678 38.000 0.011 0.000 1.046 229 I HN 0.413 nan 8.210 nan 0.000 0.405 230 Q N -0.389 119.418 119.800 0.013 0.000 2.112 230 Q HA -0.239 4.101 4.340 -0.001 0.000 0.206 230 Q C 2.248 178.256 176.000 0.014 0.000 0.987 230 Q CA 2.350 58.160 55.803 0.013 0.000 0.858 230 Q CB -0.486 28.259 28.738 0.010 0.000 0.905 230 Q HN 0.525 nan 8.270 nan 0.000 0.420 231 T N 0.645 115.208 114.554 0.015 0.000 2.777 231 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 231 T C 1.874 176.585 174.700 0.019 0.000 1.040 231 T CA 1.166 63.276 62.100 0.016 0.000 1.141 231 T CB -0.274 68.605 68.868 0.018 0.000 0.868 231 T HN 0.415 nan 8.240 nan 0.000 0.444 232 A N 1.352 124.187 122.820 0.025 0.000 1.902 232 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 232 A C 2.282 179.887 177.584 0.034 0.000 1.181 232 A CA 1.531 53.590 52.037 0.037 0.000 0.623 232 A CB -0.604 18.421 19.000 0.042 0.000 0.818 232 A HN 0.543 nan 8.150 nan 0.000 0.443 233 Q N -0.426 119.390 119.800 0.026 0.000 2.046 233 Q HA -0.144 4.195 4.340 -0.001 0.000 0.200 233 Q C 2.073 178.082 176.000 0.016 0.000 0.975 233 Q CA 1.520 57.338 55.803 0.024 0.000 0.836 233 Q CB -0.194 28.556 28.738 0.020 0.000 0.896 233 Q HN 0.616 nan 8.270 nan 0.000 0.428 234 K N 0.534 120.940 120.400 0.010 0.000 2.097 234 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 234 K C 2.119 178.713 176.600 -0.010 0.000 1.049 234 K CA 0.916 57.205 56.287 0.003 0.000 0.933 234 K CB -0.108 32.396 32.500 0.006 0.000 0.717 234 K HN 0.205 nan 8.250 nan 0.000 0.442 235 L N 0.665 121.878 121.223 -0.018 0.000 2.056 235 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 235 L C 2.719 179.535 176.870 -0.091 0.000 1.078 235 L CA 1.061 55.864 54.840 -0.062 0.000 0.749 235 L CB -0.375 41.644 42.059 -0.068 0.000 0.901 235 L HN 0.159 nan 8.230 nan 0.000 0.433 236 Q N 0.000 119.781 119.800 -0.032 0.000 2.084 236 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 236 Q C 2.088 178.085 176.000 -0.005 0.000 0.978 236 Q CA 2.338 58.141 55.803 0.000 0.000 0.844 236 Q CB -0.368 28.410 28.738 0.067 0.000 0.898 236 Q HN 0.328 nan 8.270 nan 0.000 0.426 237 T N 0.974 115.527 114.554 -0.002 0.000 2.746 237 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 237 T C 1.346 176.039 174.700 -0.012 0.000 1.039 237 T CA 1.379 63.480 62.100 0.001 0.000 1.142 237 T CB -0.161 68.710 68.868 0.005 0.000 0.866 237 T HN 0.301 nan 8.240 nan 0.000 0.444 238 E N 0.542 120.723 120.200 -0.031 0.000 2.106 238 E HA -0.054 4.295 4.350 -0.001 0.000 0.192 238 E C 2.543 179.106 176.600 -0.062 0.000 0.984 238 E CA 0.564 56.941 56.400 -0.039 0.000 0.806 238 E CB -0.641 29.033 29.700 -0.044 0.000 0.750 238 E HN 0.492 nan 8.360 nan 0.000 0.458 239 C N 1.358 120.594 119.300 -0.107 0.000 2.429 239 C HA -0.073 4.387 4.460 -0.001 0.000 0.277 239 C C 2.339 177.324 174.990 -0.007 0.000 1.262 239 C CA 0.567 59.516 59.018 -0.116 0.000 1.733 239 C CB -1.058 26.552 27.740 -0.216 0.000 2.010 239 C HN 0.402 nan 8.230 nan 0.000 0.483 240 N N 0.842 119.549 118.700 0.011 0.000 2.309 240 N HA -0.069 4.671 4.740 -0.001 0.000 0.182 240 N C 1.671 177.191 175.510 0.018 0.000 1.018 240 N CA 0.921 53.990 53.050 0.032 0.000 0.876 240 N CB -0.301 38.207 38.487 0.035 0.000 0.972 240 N HN 0.562 nan 8.380 nan 0.000 0.434 241 K N 0.095 120.500 120.400 0.008 0.000 2.057 241 K HA -0.010 4.310 4.320 -0.001 0.000 0.207 241 K C 1.775 178.380 176.600 0.009 0.000 1.049 241 K CA 0.777 57.069 56.287 0.008 0.000 0.931 241 K CB -0.051 32.453 32.500 0.007 0.000 0.714 241 K HN -0.024 nan 8.250 nan 0.000 0.440 242 V N 1.700 121.619 119.914 0.008 0.000 2.307 242 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 242 V C 2.147 178.252 176.094 0.018 0.000 1.045 242 V CA 1.569 63.878 62.300 0.014 0.000 1.024 242 V CB -0.359 31.471 31.823 0.011 0.000 0.651 242 V HN 0.271 nan 8.190 nan 0.000 0.449 243 I N 0.187 120.775 120.570 0.030 0.000 2.286 243 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 243 I C 2.260 178.380 176.117 0.006 0.000 1.115 243 I CA 1.466 62.787 61.300 0.034 0.000 1.392 243 I CB -0.523 37.515 38.000 0.062 0.000 1.065 243 I HN 0.319 nan 8.210 nan 0.000 0.418 244 D N 0.817 121.218 120.400 0.003 0.000 2.116 244 D HA -0.209 4.431 4.640 -0.001 0.000 0.193 244 D C 1.975 178.255 176.300 -0.034 0.000 0.998 244 D CA 1.265 55.259 54.000 -0.011 0.000 0.836 244 D CB -0.331 40.468 40.800 -0.002 0.000 0.951 244 D HN 0.187 nan 8.370 nan 0.000 0.449 245 L N 0.440 121.642 121.223 -0.034 0.000 2.017 245 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 245 L C 2.113 178.911 176.870 -0.120 0.000 1.073 245 L CA 1.432 56.229 54.840 -0.072 0.000 0.745 245 L CB -0.597 41.443 42.059 -0.032 0.000 0.894 245 L HN 0.049 nan 8.230 nan 0.000 0.432 246 L N -0.816 120.367 121.223 -0.066 0.000 2.127 246 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 246 L C 2.527 179.340 176.870 -0.095 0.000 1.089 246 L CA 1.362 56.162 54.840 -0.066 0.000 0.757 246 L CB -0.504 41.548 42.059 -0.012 0.000 0.899 246 L HN 0.335 nan 8.230 nan 0.000 0.434 247 I N -0.440 120.081 120.570 -0.082 0.000 2.439 247 I HA -0.249 3.921 4.170 -0.001 0.000 0.251 247 I C 2.425 178.475 176.117 -0.112 0.000 1.139 247 I CA 1.171 62.423 61.300 -0.080 0.000 1.438 247 I CB -0.155 37.815 38.000 -0.050 0.000 1.085 247 I HN 0.228 nan 8.210 nan 0.000 0.427 248 K N 0.346 120.645 120.400 -0.168 0.000 2.031 248 K HA -0.132 4.188 4.320 -0.001 0.000 0.205 248 K C 2.137 178.492 176.600 -0.408 0.000 1.049 248 K CA 2.012 58.151 56.287 -0.246 0.000 0.939 248 K CB -0.287 32.027 32.500 -0.310 0.000 0.717 248 K HN 0.419 nan 8.250 nan 0.000 0.438 249 T N -2.147 112.097 114.554 -0.517 0.000 2.985 249 T HA 0.129 4.479 4.350 -0.001 0.000 0.266 249 T C 0.824 175.449 174.700 -0.126 0.000 1.076 249 T CA 0.443 62.283 62.100 -0.432 0.000 1.135 249 T CB 0.110 68.786 68.868 -0.321 0.000 0.890 249 T HN 0.296 nan 8.240 nan 0.000 0.480 250 G N 0.761 109.494 108.800 -0.111 0.000 3.363 250 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.685 250 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.685 250 G C -0.010 174.833 174.900 -0.095 0.000 1.199 250 G CA -0.100 44.959 45.100 -0.068 0.000 0.946 250 G HN 0.347 nan 8.290 nan 0.000 0.558 251 R N 1.254 121.657 120.500 -0.162 0.000 2.070 251 R HA -0.026 4.314 4.340 -0.001 0.000 0.232 251 R C 2.352 178.662 176.300 0.016 0.000 1.138 251 R CA 2.422 58.450 56.100 -0.121 0.000 0.936 251 R CB -0.312 29.873 30.300 -0.192 0.000 0.839 251 R HN 0.529 nan 8.270 nan 0.000 0.429 252 F N 1.233 121.129 119.950 -0.090 0.000 2.075 252 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 252 F C 2.465 178.187 175.800 -0.131 0.000 1.113 252 F CA 1.665 59.578 58.000 -0.145 0.000 1.218 252 F CB -1.173 37.661 39.000 -0.278 0.000 0.984 252 F HN 0.161 nan 8.300 nan 0.000 0.472 253 R N 0.375 120.899 120.500 0.039 0.000 2.120 253 R HA -0.012 4.327 4.340 -0.001 0.000 0.234 253 R C 2.359 178.679 176.300 0.033 0.000 1.123 253 R CA 1.415 57.525 56.100 0.016 0.000 0.975 253 R CB -1.498 28.808 30.300 0.011 0.000 0.866 253 R HN 0.309 nan 8.270 nan 0.000 0.446 254 G N 1.813 110.632 108.800 0.032 0.000 2.408 254 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.217 254 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.217 254 G C 1.527 176.466 174.900 0.065 0.000 1.150 254 G CA 0.442 45.566 45.100 0.040 0.000 0.776 254 G HN 0.170 nan 8.290 nan 0.000 0.542 255 L N -0.104 121.162 121.223 0.072 0.000 2.027 255 L HA -0.008 4.332 4.340 -0.001 0.000 0.206 255 L C 2.953 179.859 176.870 0.060 0.000 1.074 255 L CA 1.172 56.060 54.840 0.079 0.000 0.745 255 L CB -0.260 41.855 42.059 0.092 0.000 0.898 255 L HN 0.145 nan 8.230 nan 0.000 0.433 256 K N -0.682 119.738 120.400 0.034 0.000 2.097 256 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 256 K C 2.038 178.641 176.600 0.004 0.000 1.049 256 K CA 1.734 58.021 56.287 0.000 0.000 0.933 256 K CB -0.260 32.225 32.500 -0.024 0.000 0.717 256 K HN 0.279 nan 8.250 nan 0.000 0.442 257 T N 0.887 115.451 114.554 0.017 0.000 2.821 257 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 257 T C 1.996 176.736 174.700 0.066 0.000 1.046 257 T CA 0.941 63.040 62.100 -0.001 0.000 1.139 257 T CB -0.068 68.834 68.868 0.057 0.000 0.871 257 T HN -0.052 nan 8.240 nan 0.000 0.454 258 V N 1.515 121.514 119.914 0.141 0.000 2.307 258 V HA -0.082 4.038 4.120 -0.001 0.000 0.245 258 V C 2.444 178.615 176.094 0.129 0.000 1.045 258 V CA 1.396 63.819 62.300 0.205 0.000 1.024 258 V CB -0.613 31.308 31.823 0.163 0.000 0.651 258 V HN 0.437 nan 8.190 nan 0.000 0.449 259 L N -0.437 120.820 121.223 0.057 0.000 2.191 259 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 259 L C 2.542 179.373 176.870 -0.066 0.000 1.103 259 L CA 1.753 56.573 54.840 -0.033 0.000 0.769 259 L CB -0.739 41.297 42.059 -0.038 0.000 0.908 259 L HN 0.487 nan 8.230 nan 0.000 0.438 260 H N -0.668 118.310 119.070 -0.153 0.000 2.326 260 H HA -0.197 4.359 4.556 -0.001 0.000 0.301 260 H C 1.870 177.079 175.328 -0.198 0.000 1.081 260 H CA 1.779 57.691 56.048 -0.227 0.000 1.334 260 H CB -0.152 29.398 29.762 -0.354 0.000 1.385 260 H HN 0.217 nan 8.280 nan 0.000 0.504 261 Y N -0.258 119.973 120.300 -0.116 0.000 2.574 261 Y HA -0.029 4.520 4.550 -0.001 0.000 0.294 261 Y C 1.857 177.673 175.900 -0.141 0.000 1.142 261 Y CA 0.748 58.754 58.100 -0.155 0.000 1.314 261 Y CB -0.260 38.185 38.460 -0.025 0.000 0.991 261 Y HN 0.316 nan 8.280 nan 0.000 0.555 262 M N -0.596 118.989 119.600 -0.024 0.000 2.494 262 M HA 0.046 4.525 4.480 -0.001 0.000 0.232 262 M C -0.311 175.880 176.300 -0.181 0.000 1.137 262 M CA 0.430 55.674 55.300 -0.093 0.000 1.012 262 M CB 0.229 32.729 32.600 -0.167 0.000 1.567 262 M HN 0.007 nan 8.290 nan 0.000 0.486 263 D N -0.671 119.616 120.400 -0.189 0.000 2.945 263 D HA -0.138 4.501 4.640 -0.001 0.000 0.225 263 D C 0.678 176.868 176.300 -0.183 0.000 1.158 263 D CA 0.394 54.286 54.000 -0.181 0.000 0.805 263 D CB -1.533 39.193 40.800 -0.122 0.000 1.098 263 D HN 0.223 nan 8.370 nan 0.000 0.426 264 V N -1.330 118.449 119.914 -0.226 0.000 2.690 264 V HA 0.071 4.191 4.120 -0.001 0.000 0.240 264 V C 1.118 177.141 176.094 -0.118 0.000 1.078 264 V CA 0.520 62.684 62.300 -0.227 0.000 1.102 264 V CB 0.749 32.325 31.823 -0.413 0.000 0.800 264 V HN 0.088 nan 8.190 nan 0.000 0.479 265 V N 0.751 120.619 119.914 -0.077 0.000 2.370 265 V HA 0.313 4.432 4.120 -0.001 0.000 0.283 265 V C 1.138 177.288 176.094 0.093 0.000 1.023 265 V CA 0.119 62.409 62.300 -0.017 0.000 0.857 265 V CB 1.266 33.071 31.823 -0.030 0.000 0.985 265 V HN 0.312 nan 8.190 nan 0.000 0.443 266 S N 3.640 119.373 115.700 0.056 0.000 2.343 266 S HA -0.040 4.429 4.470 -0.001 0.000 0.219 266 S C 0.633 175.249 174.600 0.025 0.000 1.033 266 S CA 1.083 59.338 58.200 0.091 0.000 1.014 266 S CB 0.095 63.314 63.200 0.032 0.000 0.915 266 S HN 0.568 nan 8.310 nan 0.000 0.435 267 V N 3.442 123.323 119.914 -0.054 0.000 2.376 267 V HA 0.303 4.423 4.120 -0.001 0.000 0.287 267 V C -2.221 173.801 176.094 -0.120 0.000 1.015 267 V CA -1.585 60.633 62.300 -0.137 0.000 0.834 267 V CB 1.663 33.456 31.823 -0.050 0.000 1.001 267 V HN 0.197 nan 8.190 nan 0.000 0.428 268 P HA 0.194 nan 4.420 nan 0.000 0.249 268 P C -0.179 177.095 177.300 -0.044 0.000 1.593 268 P CA 0.041 63.069 63.100 -0.121 0.000 0.896 268 P CB 0.244 31.836 31.700 -0.180 0.000 1.581 269 L N -0.304 120.924 121.223 0.009 0.000 2.379 269 L HA 0.369 4.709 4.340 -0.001 0.000 0.269 269 L C 0.830 177.798 176.870 0.164 0.000 1.084 269 L CA -0.758 54.121 54.840 0.065 0.000 0.802 269 L CB 1.098 43.192 42.059 0.058 0.000 1.175 269 L HN 0.019 nan 8.230 nan 0.000 0.448 270 C N 0.840 120.221 119.300 0.134 0.000 2.345 270 C HA 0.467 4.927 4.460 -0.001 0.000 0.370 270 C C 0.605 175.692 174.990 0.161 0.000 1.209 270 C CA -0.778 58.341 59.018 0.168 0.000 2.133 270 C CB 1.435 29.113 27.740 -0.103 0.000 2.293 270 C HN 0.727 nan 8.230 nan 0.000 0.544 271 R N 1.218 121.800 120.500 0.136 0.000 2.441 271 R HA 0.229 4.569 4.340 -0.001 0.000 0.284 271 R C -0.121 176.287 176.300 0.180 0.000 1.070 271 R CA -0.460 55.632 56.100 -0.014 0.000 1.047 271 R CB 0.545 30.717 30.300 -0.213 0.000 1.016 271 R HN 0.538 nan 8.270 nan 0.000 0.477 272 K N 3.065 123.506 120.400 0.068 0.000 2.440 272 K HA 0.003 4.323 4.320 -0.001 0.000 0.270 272 K C -1.359 175.265 176.600 0.040 0.000 0.980 272 K CA -0.895 55.431 56.287 0.064 0.000 0.953 272 K CB 0.339 32.848 32.500 0.015 0.000 0.925 272 K HN 0.494 nan 8.250 nan 0.000 0.497 273 P HA -0.043 nan 4.420 nan 0.000 0.239 273 P C -0.090 177.187 177.300 -0.038 0.000 1.184 273 P CA 0.220 63.287 63.100 -0.055 0.000 0.760 273 P CB 0.140 31.776 31.700 -0.108 0.000 0.884 274 F N 1.419 121.394 119.950 0.041 0.000 2.572 274 F HA 0.317 4.843 4.527 -0.001 0.000 0.370 274 F C 1.810 177.635 175.800 0.041 0.000 1.103 274 F CA 0.662 58.694 58.000 0.054 0.000 1.286 274 F CB 0.235 39.291 39.000 0.094 0.000 1.105 274 F HN -0.082 nan 8.300 nan 0.000 0.583 275 G N 3.228 112.174 108.800 0.244 0.000 2.552 275 G HA2 0.641 4.600 3.960 -0.001 0.000 0.318 275 G HA3 0.641 4.600 3.960 -0.001 0.000 0.318 275 G C -2.651 172.334 174.900 0.142 0.000 1.240 275 G CA -1.353 43.836 45.100 0.148 0.000 1.002 275 G HN 0.419 nan 8.290 nan 0.000 0.493 276 P HA 0.286 nan 4.420 nan 0.000 0.277 276 P C -0.287 177.072 177.300 0.098 0.000 1.271 276 P CA -0.391 62.758 63.100 0.082 0.000 0.795 276 P CB 1.155 32.889 31.700 0.057 0.000 1.101 277 V N 1.467 121.439 119.914 0.097 0.000 2.614 277 V HA 0.009 4.129 4.120 -0.001 0.000 0.291 277 V C 1.002 177.191 176.094 0.158 0.000 1.049 277 V CA 0.019 62.404 62.300 0.142 0.000 1.038 277 V CB 0.162 32.070 31.823 0.141 0.000 0.980 277 V HN 0.601 nan 8.190 nan 0.000 0.481 278 D N 3.581 124.116 120.400 0.224 0.000 2.434 278 D HA -0.048 4.592 4.640 -0.001 0.000 0.252 278 D C 1.191 177.533 176.300 0.070 0.000 1.185 278 D CA 0.347 54.419 54.000 0.120 0.000 0.886 278 D CB 0.895 41.737 40.800 0.071 0.000 1.148 278 D HN 0.763 nan 8.370 nan 0.000 0.483 279 E N 3.195 123.412 120.200 0.028 0.000 2.284 279 E HA -0.262 4.087 4.350 -0.001 0.000 0.200 279 E C 1.703 178.292 176.600 -0.019 0.000 1.008 279 E CA 1.255 57.672 56.400 0.029 0.000 0.829 279 E CB 0.160 29.872 29.700 0.019 0.000 0.744 279 E HN 0.566 nan 8.360 nan 0.000 0.491 280 K N -0.777 119.533 120.400 -0.149 0.000 2.362 280 K HA -0.169 4.151 4.320 -0.001 0.000 0.200 280 K C 0.946 177.419 176.600 -0.213 0.000 1.046 280 K CA 1.224 57.372 56.287 -0.231 0.000 0.952 280 K CB -0.130 32.146 32.500 -0.373 0.000 0.753 280 K HN 0.194 nan 8.250 nan 0.000 0.466 281 Y N 1.325 121.654 120.300 0.048 0.000 2.500 281 Y HA 0.211 4.761 4.550 -0.001 0.000 0.270 281 Y C 1.804 177.747 175.900 0.072 0.000 1.134 281 Y CA -0.398 57.735 58.100 0.054 0.000 1.293 281 Y CB -0.074 38.420 38.460 0.057 0.000 1.063 281 Y HN -0.092 nan 8.280 nan 0.000 0.534 282 L N 0.326 121.675 121.223 0.209 0.000 2.043 282 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 282 L C -0.383 176.550 176.870 0.105 0.000 1.075 282 L CA 1.528 56.493 54.840 0.209 0.000 0.752 282 L CB -1.798 40.381 42.059 0.202 0.000 0.891 282 L HN 0.173 nan 8.230 nan 0.000 0.432 283 P HA -0.179 nan 4.420 nan 0.000 0.215 283 P C 1.384 178.686 177.300 0.003 0.000 1.157 283 P CA 1.358 64.459 63.100 0.002 0.000 0.868 283 P CB 0.067 31.776 31.700 0.014 0.000 0.788 284 E N -0.655 119.584 120.200 0.064 0.000 2.051 284 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 284 E C 2.041 178.675 176.600 0.057 0.000 0.991 284 E CA 0.990 57.431 56.400 0.068 0.000 0.799 284 E CB -0.674 29.096 29.700 0.116 0.000 0.748 284 E HN 0.189 nan 8.360 nan 0.000 0.449 285 L N 0.906 122.188 121.223 0.099 0.000 2.046 285 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 285 L C 2.639 179.547 176.870 0.064 0.000 1.077 285 L CA 1.252 56.172 54.840 0.133 0.000 0.747 285 L CB -0.376 41.829 42.059 0.244 0.000 0.896 285 L HN 0.067 nan 8.230 nan 0.000 0.432 286 K N 0.335 120.636 120.400 -0.165 0.000 2.057 286 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 286 K C 2.170 178.636 176.600 -0.224 0.000 1.050 286 K CA 1.284 57.236 56.287 -0.558 0.000 0.935 286 K CB -0.079 31.889 32.500 -0.887 0.000 0.715 286 K HN 0.258 nan 8.250 nan 0.000 0.439 287 A N 1.378 124.126 122.820 -0.119 0.000 1.902 287 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 287 A C 2.036 179.618 177.584 -0.004 0.000 1.181 287 A CA 1.386 53.392 52.037 -0.051 0.000 0.623 287 A CB -0.646 18.340 19.000 -0.024 0.000 0.818 287 A HN 0.402 nan 8.150 nan 0.000 0.443 288 L N -0.062 121.174 121.223 0.022 0.000 2.012 288 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 288 L C 2.632 179.553 176.870 0.085 0.000 1.073 288 L CA 2.341 57.216 54.840 0.058 0.000 0.748 288 L CB -0.978 41.123 42.059 0.071 0.000 0.891 288 L HN 0.344 nan 8.230 nan 0.000 0.431 289 A N -0.981 121.893 122.820 0.089 0.000 1.908 289 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 289 A C 2.127 179.767 177.584 0.093 0.000 1.181 289 A CA 1.775 53.886 52.037 0.124 0.000 0.627 289 A CB -0.586 18.510 19.000 0.160 0.000 0.818 289 A HN 0.644 nan 8.150 nan 0.000 0.445 290 Q N -0.495 119.328 119.800 0.039 0.000 2.050 290 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 290 Q C 2.244 178.272 176.000 0.048 0.000 0.980 290 Q CA 1.896 57.714 55.803 0.025 0.000 0.840 290 Q CB -0.713 28.019 28.738 -0.011 0.000 0.898 290 Q HN 0.914 nan 8.270 nan 0.000 0.424 291 Q N 0.556 120.389 119.800 0.055 0.000 2.061 291 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 291 Q C 2.234 178.300 176.000 0.111 0.000 0.984 291 Q CA 1.170 57.014 55.803 0.068 0.000 0.846 291 Q CB -0.106 28.671 28.738 0.066 0.000 0.902 291 Q HN 0.364 nan 8.270 nan 0.000 0.421 292 L N -0.089 121.233 121.223 0.166 0.000 2.083 292 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 292 L C 2.656 179.654 176.870 0.213 0.000 1.083 292 L CA 1.029 56.044 54.840 0.292 0.000 0.752 292 L CB -0.306 41.980 42.059 0.378 0.000 0.899 292 L HN 0.381 nan 8.230 nan 0.000 0.433 293 M N -1.178 118.506 119.600 0.141 0.000 2.175 293 M HA -0.195 4.285 4.480 -0.001 0.000 0.264 293 M C 2.292 178.592 176.300 0.001 0.000 1.063 293 M CA 1.598 56.941 55.300 0.071 0.000 1.119 293 M CB -0.323 32.318 32.600 0.070 0.000 1.377 293 M HN 0.276 nan 8.290 nan 0.000 0.415 294 Q N 0.211 120.020 119.800 0.015 0.000 1.967 294 Q HA -0.238 4.101 4.340 -0.001 0.000 0.202 294 Q C 2.013 177.991 176.000 -0.038 0.000 0.985 294 Q CA 1.832 57.630 55.803 -0.009 0.000 0.839 294 Q CB -0.358 28.384 28.738 0.007 0.000 0.906 294 Q HN 0.529 nan 8.270 nan 0.000 0.423 295 E N 0.789 120.985 120.200 -0.008 0.000 2.065 295 E HA -0.231 4.118 4.350 -0.001 0.000 0.201 295 E C 1.049 177.534 176.600 -0.191 0.000 1.016 295 E CA 0.734 57.119 56.400 -0.025 0.000 0.818 295 E CB 0.106 29.868 29.700 0.104 0.000 0.749 295 E HN -0.050 nan 8.360 nan 0.000 0.453 296 R N 0.000 120.295 120.500 -0.342 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 296 R CA 0.000 55.670 56.100 -0.717 0.000 0.921 296 R CB 0.000 29.720 30.300 -0.966 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535