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 2ij3_1_B DATA FIRST_RESID 2 DATA SEQUENCE IKEMPQPKTF GELKNLPLLN TDKPVQALMK IADELGEIFK FEAPGRVTRY DATA SEQUENCE LSSQRLIKEA CDESRFDKNL SQALKFVRDF AGDGLFTSWT HEKNWKKAHN DATA SEQUENCE ILLPSFSQQA MKGYHAMMVD IAVQLVQKWE RLNADEHIEV PEDMTRLTLD DATA SEQUENCE TIGLCGFNYR FNSFYRDQPH PFITSMVRAL DEAMNKLQRA NPDDPAYDEN DATA SEQUENCE KRQFQEDIKV MNDLVDKIIA DRKASGEQSD DLLTHMLNGK DPETGEPLDD DATA SEQUENCE ENIRYQIITF LIHGHETTSG LLSFALYFLV KNPHVLQKAA EEAARVLVDP DATA SEQUENCE VPSYKQVKQL KYVGMVLNEA LRLWPTAPAF SLYAKEDTVL GGEYPLEKGD DATA SEQUENCE ELMVLIPQLH RDKTIWGDDV EEFRPERFEN PSAIPQHAFK PFGNGQRACI DATA SEQUENCE GQQFALHEAT LVLGMMLKHF DFEDHTNYEL DIKETLTLKP EGFVVKAKSK DATA SEQUENCE KIPL 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.033 176.117 -0.140 0.000 1.063 2 I CA 0.000 61.214 61.300 -0.144 0.000 1.566 2 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 3 K N 3.678 123.936 120.400 -0.238 0.000 2.208 3 K HA 0.825 5.144 4.320 -0.001 0.000 0.247 3 K C -0.126 176.499 176.600 0.042 0.000 0.953 3 K CA 0.130 56.343 56.287 -0.123 0.000 0.837 3 K CB 1.921 34.309 32.500 -0.186 0.000 1.131 3 K HN 0.726 nan 8.250 nan 0.000 0.431 4 E N 2.455 122.715 120.200 0.100 0.000 2.324 4 E HA 0.270 4.619 4.350 -0.001 0.000 0.271 4 E C 0.213 176.957 176.600 0.240 0.000 1.028 4 E CA -0.148 56.338 56.400 0.143 0.000 0.890 4 E CB 0.393 30.142 29.700 0.081 0.000 1.004 4 E HN 0.673 nan 8.360 nan 0.000 0.431 5 M N 3.835 123.575 119.600 0.233 0.000 2.227 5 M HA 0.245 4.724 4.480 -0.001 0.000 0.349 5 M C -2.190 174.163 176.300 0.089 0.000 1.443 5 M CA -1.445 53.936 55.300 0.134 0.000 1.110 5 M CB 0.754 33.351 32.600 -0.005 0.000 1.773 5 M HN 0.298 nan 8.290 nan 0.000 0.463 6 P HA 0.019 nan 4.420 nan 0.000 0.267 6 P C -1.715 175.661 177.300 0.126 0.000 1.200 6 P CA 0.082 63.241 63.100 0.098 0.000 0.772 6 P CB 0.456 32.222 31.700 0.111 0.000 0.855 7 Q N 2.460 122.310 119.800 0.084 0.000 2.320 7 Q HA 0.385 4.724 4.340 -0.001 0.000 0.272 7 Q C -2.772 173.226 176.000 -0.003 0.000 1.023 7 Q CA -1.895 53.958 55.803 0.083 0.000 0.855 7 Q CB 1.857 30.620 28.738 0.042 0.000 1.367 7 Q HN 0.222 nan 8.270 nan 0.000 0.406 8 P HA 0.100 nan 4.420 nan 0.000 0.274 8 P C -1.062 176.161 177.300 -0.130 0.000 1.260 8 P CA -0.447 62.605 63.100 -0.080 0.000 0.793 8 P CB 0.488 32.150 31.700 -0.064 0.000 1.048 9 K N 0.640 120.943 120.400 -0.162 0.000 2.489 9 K HA 0.137 4.456 4.320 -0.001 0.000 0.278 9 K C -0.218 176.075 176.600 -0.512 0.000 1.000 9 K CA 0.281 56.355 56.287 -0.354 0.000 1.012 9 K CB -0.571 31.668 32.500 -0.434 0.000 0.903 9 K HN 0.590 nan 8.250 nan 0.000 0.485 10 T N 1.258 115.494 114.554 -0.531 0.000 2.907 10 T HA 0.530 4.879 4.350 -0.001 0.000 0.284 10 T C -0.341 173.978 174.700 -0.636 0.000 1.004 10 T CA -0.706 61.141 62.100 -0.421 0.000 1.063 10 T CB 0.425 69.162 68.868 -0.219 0.000 0.992 10 T HN 0.325 nan 8.240 nan 0.000 0.483 11 F N 1.867 121.787 119.950 -0.051 0.000 2.451 11 F HA 0.574 5.101 4.527 -0.001 0.000 0.367 11 F C 1.452 177.237 175.800 -0.025 0.000 1.100 11 F CA -0.327 57.654 58.000 -0.032 0.000 1.171 11 F CB 0.614 39.599 39.000 -0.026 0.000 1.405 11 F HN 1.211 nan 8.300 nan 0.000 0.482 12 G N 2.412 111.253 108.800 0.069 0.000 2.634 12 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.309 12 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.309 12 G C 1.366 176.289 174.900 0.039 0.000 1.265 12 G CA 0.693 45.820 45.100 0.045 0.000 0.998 12 G HN 0.605 nan 8.290 nan 0.000 0.551 13 E N 1.250 121.474 120.200 0.041 0.000 2.347 13 E HA 0.001 4.351 4.350 -0.001 0.000 0.196 13 E C 2.590 179.216 176.600 0.043 0.000 1.008 13 E CA 1.436 57.856 56.400 0.033 0.000 0.852 13 E CB -0.263 29.454 29.700 0.028 0.000 0.783 13 E HN 0.692 nan 8.360 nan 0.000 0.505 14 L N 0.131 121.394 121.223 0.067 0.000 2.478 14 L HA -0.033 4.306 4.340 -0.001 0.000 0.223 14 L C 1.043 177.957 176.870 0.074 0.000 1.140 14 L CA 0.221 55.107 54.840 0.076 0.000 0.842 14 L CB -0.455 41.658 42.059 0.089 0.000 0.953 14 L HN -0.069 nan 8.230 nan 0.000 0.452 15 K N 0.194 120.627 120.400 0.055 0.000 1.779 15 K HA -0.345 3.974 4.320 -0.001 0.000 0.128 15 K C 0.771 177.369 176.600 -0.003 0.000 1.288 15 K CA 2.241 58.521 56.287 -0.012 0.000 0.398 15 K CB -1.272 31.199 32.500 -0.048 0.000 0.609 15 K HN 0.263 nan 8.250 nan 0.000 0.874 16 N N 1.217 119.806 118.700 -0.186 0.000 2.398 16 N HA 0.029 4.769 4.740 -0.001 0.000 0.188 16 N C 1.446 176.908 175.510 -0.080 0.000 1.122 16 N CA 0.209 53.067 53.050 -0.320 0.000 0.866 16 N CB 0.035 37.828 38.487 -1.156 0.000 0.970 16 N HN 0.241 nan 8.380 nan 0.000 0.462 17 L N 2.051 123.309 121.223 0.058 0.000 2.043 17 L HA -0.085 4.254 4.340 -0.001 0.000 0.212 17 L C -1.014 175.945 176.870 0.150 0.000 1.075 17 L CA 2.015 56.970 54.840 0.191 0.000 0.752 17 L CB -0.997 41.147 42.059 0.141 0.000 0.891 17 L HN 0.059 nan 8.230 nan 0.000 0.432 18 P HA -0.150 nan 4.420 nan 0.000 0.221 18 P C 1.725 179.009 177.300 -0.026 0.000 1.145 18 P CA 1.290 64.347 63.100 -0.070 0.000 0.795 18 P CB -0.055 31.433 31.700 -0.355 0.000 0.775 19 L N -2.103 119.184 121.223 0.107 0.000 2.492 19 L HA 0.053 4.392 4.340 -0.001 0.000 0.223 19 L C 1.284 178.253 176.870 0.165 0.000 1.132 19 L CA 0.382 55.310 54.840 0.146 0.000 0.850 19 L CB -0.190 42.007 42.059 0.229 0.000 0.966 19 L HN -0.028 nan 8.230 nan 0.000 0.454 20 L N 2.053 123.395 121.223 0.199 0.000 2.935 20 L HA 0.192 4.532 4.340 -0.001 0.000 0.243 20 L C -0.172 176.738 176.870 0.066 0.000 1.313 20 L CA -0.291 54.619 54.840 0.116 0.000 0.969 20 L CB 0.095 42.222 42.059 0.113 0.000 1.320 20 L HN 0.292 nan 8.230 nan 0.000 0.511 21 N N -0.378 118.343 118.700 0.035 0.000 3.322 21 N HA 0.125 4.865 4.740 -0.001 0.000 0.290 21 N C -0.376 175.135 175.510 0.001 0.000 1.297 21 N CA -0.165 52.893 53.050 0.013 0.000 1.167 21 N CB 1.013 39.497 38.487 -0.006 0.000 1.434 21 N HN 0.112 nan 8.380 nan 0.000 0.526 22 T N -1.275 113.279 114.554 0.001 0.000 2.889 22 T HA 0.228 4.577 4.350 -0.001 0.000 0.315 22 T C -0.892 173.802 174.700 -0.010 0.000 1.291 22 T CA -0.568 61.526 62.100 -0.009 0.000 1.028 22 T CB 1.199 70.059 68.868 -0.014 0.000 1.235 22 T HN 0.091 nan 8.240 nan 0.000 0.491 23 D N 2.015 122.407 120.400 -0.014 0.000 2.339 23 D HA 0.183 4.822 4.640 -0.001 0.000 0.217 23 D C 0.131 176.420 176.300 -0.019 0.000 1.050 23 D CA 0.382 54.374 54.000 -0.013 0.000 0.856 23 D CB 0.477 41.269 40.800 -0.014 0.000 0.922 23 D HN 0.416 nan 8.370 nan 0.000 0.518 24 K N 1.301 121.687 120.400 -0.024 0.000 2.800 24 K HA 0.169 4.488 4.320 -0.001 0.000 0.185 24 K C -1.863 174.719 176.600 -0.030 0.000 1.082 24 K CA -1.245 55.025 56.287 -0.029 0.000 0.978 24 K CB 2.040 34.516 32.500 -0.041 0.000 1.364 24 K HN -0.098 nan 8.250 nan 0.000 0.592 25 P HA -0.139 nan 4.420 nan 0.000 0.217 25 P C 1.423 178.672 177.300 -0.085 0.000 1.151 25 P CA 0.799 63.858 63.100 -0.070 0.000 0.828 25 P CB 0.301 31.957 31.700 -0.073 0.000 0.788 26 V N 0.776 120.665 119.914 -0.041 0.000 2.287 26 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 26 V C 2.828 178.929 176.094 0.011 0.000 1.053 26 V CA 2.055 64.344 62.300 -0.019 0.000 1.027 26 V CB -1.430 30.417 31.823 0.040 0.000 0.646 26 V HN 0.140 nan 8.190 nan 0.000 0.447 27 Q N -0.440 119.384 119.800 0.039 0.000 2.170 27 Q HA -0.127 4.213 4.340 -0.001 0.000 0.203 27 Q C 2.337 178.349 176.000 0.020 0.000 0.976 27 Q CA 1.630 57.476 55.803 0.072 0.000 0.858 27 Q CB -0.374 28.396 28.738 0.053 0.000 0.907 27 Q HN 0.692 nan 8.270 nan 0.000 0.433 28 A N 0.541 123.347 122.820 -0.023 0.000 1.929 28 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 28 A C 1.998 179.536 177.584 -0.077 0.000 1.176 28 A CA 0.832 52.843 52.037 -0.042 0.000 0.628 28 A CB -0.431 18.541 19.000 -0.047 0.000 0.816 28 A HN 0.269 nan 8.150 nan 0.000 0.444 29 L N -1.151 120.001 121.223 -0.118 0.000 2.141 29 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 29 L C 2.751 179.594 176.870 -0.044 0.000 1.094 29 L CA 1.194 55.946 54.840 -0.146 0.000 0.763 29 L CB -0.428 41.429 42.059 -0.337 0.000 0.908 29 L HN 0.387 nan 8.230 nan 0.000 0.437 30 M N -0.637 118.951 119.600 -0.020 0.000 2.149 30 M HA -0.236 4.243 4.480 -0.001 0.000 0.261 30 M C 2.207 178.504 176.300 -0.006 0.000 1.064 30 M CA 1.785 57.093 55.300 0.012 0.000 1.102 30 M CB -0.275 32.346 32.600 0.035 0.000 1.369 30 M HN 0.101 nan 8.290 nan 0.000 0.408 31 K N 0.349 120.734 120.400 -0.026 0.000 2.097 31 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 31 K C 1.793 178.335 176.600 -0.097 0.000 1.050 31 K CA 1.148 57.411 56.287 -0.040 0.000 0.938 31 K CB -0.184 32.299 32.500 -0.028 0.000 0.718 31 K HN 0.334 nan 8.250 nan 0.000 0.442 32 I N 1.156 121.620 120.570 -0.178 0.000 2.226 32 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 32 I C 2.525 178.387 176.117 -0.426 0.000 1.100 32 I CA 1.003 62.077 61.300 -0.377 0.000 1.374 32 I CB -0.416 37.221 38.000 -0.606 0.000 1.057 32 I HN 0.133 nan 8.210 nan 0.000 0.413 33 A N 0.669 123.366 122.820 -0.205 0.000 1.908 33 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 33 A C 1.954 179.548 177.584 0.015 0.000 1.181 33 A CA 2.128 54.205 52.037 0.067 0.000 0.627 33 A CB -0.622 18.508 19.000 0.217 0.000 0.818 33 A HN 0.360 nan 8.150 nan 0.000 0.445 34 D N -0.714 119.678 120.400 -0.014 0.000 2.149 34 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 34 D C 1.891 178.179 176.300 -0.019 0.000 0.990 34 D CA 1.493 55.489 54.000 -0.006 0.000 0.839 34 D CB -0.259 40.537 40.800 -0.007 0.000 0.948 34 D HN 0.774 nan 8.370 nan 0.000 0.460 35 E N 0.226 120.391 120.200 -0.058 0.000 2.033 35 E HA -0.067 4.283 4.350 -0.001 0.000 0.189 35 E C 2.036 178.607 176.600 -0.049 0.000 0.979 35 E CA 0.464 56.828 56.400 -0.060 0.000 0.802 35 E CB 0.084 29.729 29.700 -0.091 0.000 0.763 35 E HN 0.212 nan 8.360 nan 0.000 0.449 36 L N -0.390 120.785 121.223 -0.080 0.000 2.513 36 L HA 0.281 4.621 4.340 -0.001 0.000 0.222 36 L C 1.267 178.178 176.870 0.069 0.000 1.096 36 L CA 0.292 55.117 54.840 -0.025 0.000 0.857 36 L CB 0.332 42.336 42.059 -0.092 0.000 1.026 36 L HN 0.398 nan 8.230 nan 0.000 0.469 37 G N 1.515 110.365 108.800 0.085 0.000 2.451 37 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.208 37 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.208 37 G C 0.507 175.492 174.900 0.141 0.000 1.248 37 G CA 0.081 45.242 45.100 0.102 0.000 0.989 37 G HN 0.393 nan 8.290 nan 0.000 0.559 38 E N -0.445 119.816 120.200 0.103 0.000 2.338 38 E HA 0.157 4.507 4.350 -0.001 0.000 0.197 38 E C 1.208 177.825 176.600 0.029 0.000 1.007 38 E CA 1.352 57.795 56.400 0.072 0.000 0.849 38 E CB 0.652 30.390 29.700 0.063 0.000 0.774 38 E HN 0.917 nan 8.360 nan 0.000 0.506 39 I N 0.222 120.811 120.570 0.032 0.000 2.680 39 I HA 0.400 4.569 4.170 -0.001 0.000 0.291 39 I C -1.810 174.329 176.117 0.036 0.000 1.244 39 I CA -1.295 59.944 61.300 -0.102 0.000 1.042 39 I CB 1.497 39.300 38.000 -0.328 0.000 1.277 39 I HN 0.073 nan 8.210 nan 0.000 0.423 40 F N 5.030 124.955 119.950 -0.042 0.000 2.619 40 F HA 0.617 5.144 4.527 -0.001 0.000 0.308 40 F C -1.283 174.559 175.800 0.071 0.000 1.097 40 F CA -1.011 56.994 58.000 0.009 0.000 0.953 40 F CB 1.101 40.136 39.000 0.059 0.000 1.287 40 F HN 0.359 nan 8.300 nan 0.000 0.446 41 K N 2.094 122.620 120.400 0.210 0.000 2.144 41 K HA 0.602 4.921 4.320 -0.001 0.000 0.270 41 K C -2.078 174.764 176.600 0.403 0.000 1.005 41 K CA -0.452 55.936 56.287 0.170 0.000 0.932 41 K CB 1.054 33.602 32.500 0.080 0.000 1.021 41 K HN 0.758 nan 8.250 nan 0.000 0.462 42 F N 2.445 122.523 119.950 0.213 0.000 2.557 42 F HA 0.322 4.849 4.527 -0.001 0.000 0.316 42 F C -1.092 174.802 175.800 0.157 0.000 1.141 42 F CA -0.451 57.714 58.000 0.275 0.000 0.922 42 F CB 1.774 41.055 39.000 0.469 0.000 1.194 42 F HN 0.563 nan 8.300 nan 0.000 0.443 43 E N 4.179 124.276 120.200 -0.171 0.000 2.199 43 E HA 0.776 5.125 4.350 -0.001 0.000 0.269 43 E C -1.285 175.281 176.600 -0.058 0.000 0.899 43 E CA -1.125 55.254 56.400 -0.036 0.000 0.772 43 E CB 2.159 31.821 29.700 -0.064 0.000 1.155 43 E HN 0.666 nan 8.360 nan 0.000 0.408 44 A N 3.282 126.160 122.820 0.098 0.000 2.469 44 A HA 0.653 4.972 4.320 -0.001 0.000 0.299 44 A C -2.626 175.002 177.584 0.073 0.000 1.098 44 A CA -1.889 50.214 52.037 0.111 0.000 0.737 44 A CB 0.968 20.095 19.000 0.211 0.000 1.312 44 A HN 0.350 nan 8.150 nan 0.000 0.414 45 P HA 0.136 nan 4.420 nan 0.000 0.253 45 P C 0.948 178.276 177.300 0.045 0.000 1.159 45 P CA 2.563 65.691 63.100 0.046 0.000 0.779 45 P CB 0.030 31.758 31.700 0.047 0.000 0.745 46 G N 1.981 110.801 108.800 0.034 0.000 2.160 46 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.251 46 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.251 46 G C 0.010 174.929 174.900 0.031 0.000 1.008 46 G CA 0.203 45.320 45.100 0.028 0.000 0.724 46 G HN 0.846 nan 8.290 nan 0.000 0.514 47 R N -2.813 117.713 120.500 0.045 0.000 2.680 47 R HA 0.894 5.233 4.340 -0.001 0.000 0.269 47 R C -1.167 175.173 176.300 0.066 0.000 1.026 47 R CA -0.300 55.830 56.100 0.050 0.000 0.889 47 R CB 1.820 32.157 30.300 0.061 0.000 1.241 47 R HN 1.776 nan 8.270 nan 0.000 0.463 48 V N 0.418 120.363 119.914 0.052 0.000 2.752 48 V HA 0.806 4.925 4.120 -0.001 0.000 0.302 48 V C -1.129 174.973 176.094 0.014 0.000 1.133 48 V CA 0.633 62.966 62.300 0.056 0.000 0.919 48 V CB 2.240 34.081 31.823 0.030 0.000 1.026 48 V HN 1.398 nan 8.190 nan 0.000 0.429 49 T N 5.799 120.359 114.554 0.009 0.000 2.865 49 T HA 0.733 5.083 4.350 -0.001 0.000 0.294 49 T C -1.130 173.434 174.700 -0.226 0.000 1.119 49 T CA -0.699 61.303 62.100 -0.163 0.000 1.007 49 T CB 1.755 70.434 68.868 -0.315 0.000 1.225 49 T HN 0.835 nan 8.240 nan 0.000 0.515 50 R N 1.328 121.592 120.500 -0.394 0.000 2.513 50 R HA 0.482 4.822 4.340 -0.001 0.000 0.301 50 R C -1.545 174.382 176.300 -0.622 0.000 0.968 50 R CA -0.596 55.269 56.100 -0.393 0.000 0.872 50 R CB 1.320 31.458 30.300 -0.270 0.000 1.177 50 R HN 0.504 nan 8.270 nan 0.000 0.444 51 Y N 3.197 123.113 120.300 -0.641 0.000 2.341 51 Y HA 0.340 4.889 4.550 -0.001 0.000 0.340 51 Y C 0.127 175.690 175.900 -0.562 0.000 0.997 51 Y CA -0.616 57.072 58.100 -0.688 0.000 1.149 51 Y CB 1.053 38.889 38.460 -1.039 0.000 1.171 51 Y HN 0.248 nan 8.280 nan 0.000 0.494 52 L N 3.113 124.174 121.223 -0.271 0.000 2.309 52 L HA 0.430 4.769 4.340 -0.001 0.000 0.282 52 L C 0.396 177.187 176.870 -0.131 0.000 1.036 52 L CA -0.365 54.350 54.840 -0.207 0.000 0.806 52 L CB 1.650 43.562 42.059 -0.245 0.000 1.220 52 L HN 0.759 nan 8.230 nan 0.000 0.429 53 S N -1.490 114.174 115.700 -0.060 0.000 2.893 53 S HA 0.096 4.565 4.470 -0.001 0.000 0.258 53 S C 0.232 174.845 174.600 0.023 0.000 1.034 53 S CA -0.465 57.725 58.200 -0.016 0.000 1.167 53 S CB 0.397 63.614 63.200 0.028 0.000 1.137 53 S HN 0.595 nan 8.310 nan 0.000 0.650 54 S N 1.005 116.717 115.700 0.021 0.000 2.525 54 S HA 0.446 4.915 4.470 -0.001 0.000 0.290 54 S C 0.813 175.446 174.600 0.056 0.000 1.152 54 S CA -0.579 57.653 58.200 0.052 0.000 1.072 54 S CB 1.838 65.069 63.200 0.051 0.000 1.027 54 S HN 0.107 nan 8.310 nan 0.000 0.500 55 Q N 2.267 122.119 119.800 0.088 0.000 2.135 55 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 55 Q C 2.086 178.129 176.000 0.072 0.000 0.981 55 Q CA 2.022 57.885 55.803 0.100 0.000 0.856 55 Q CB -0.233 28.564 28.738 0.098 0.000 0.902 55 Q HN 0.955 nan 8.270 nan 0.000 0.425 56 R N -0.573 119.960 120.500 0.054 0.000 2.115 56 R HA -0.055 4.284 4.340 -0.001 0.000 0.230 56 R C 2.358 178.682 176.300 0.040 0.000 1.111 56 R CA 1.244 57.373 56.100 0.049 0.000 0.976 56 R CB -0.528 29.799 30.300 0.045 0.000 0.870 56 R HN 0.234 nan 8.270 nan 0.000 0.445 57 L N 0.490 121.728 121.223 0.025 0.000 2.209 57 L HA 0.072 4.411 4.340 -0.001 0.000 0.207 57 L C 2.421 179.254 176.870 -0.063 0.000 1.094 57 L CA 0.602 55.438 54.840 -0.006 0.000 0.790 57 L CB -0.140 41.910 42.059 -0.015 0.000 0.932 57 L HN 0.132 nan 8.230 nan 0.000 0.447 58 I N -0.279 120.259 120.570 -0.054 0.000 2.394 58 I HA -0.271 3.898 4.170 -0.001 0.000 0.251 58 I C 2.555 178.615 176.117 -0.096 0.000 1.136 58 I CA 1.042 62.289 61.300 -0.087 0.000 1.425 58 I CB -0.203 37.774 38.000 -0.038 0.000 1.079 58 I HN 0.187 nan 8.210 nan 0.000 0.425 59 K N 0.757 121.143 120.400 -0.023 0.000 2.044 59 K HA -0.259 4.061 4.320 -0.001 0.000 0.210 59 K C 1.996 178.549 176.600 -0.078 0.000 1.049 59 K CA 1.831 58.105 56.287 -0.021 0.000 0.927 59 K CB -0.064 32.500 32.500 0.107 0.000 0.713 59 K HN 0.391 nan 8.250 nan 0.000 0.443 60 E N -0.470 119.712 120.200 -0.029 0.000 2.072 60 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 60 E C 1.904 178.503 176.600 -0.001 0.000 0.982 60 E CA 0.784 57.201 56.400 0.029 0.000 0.803 60 E CB -0.036 29.707 29.700 0.072 0.000 0.755 60 E HN 0.332 nan 8.360 nan 0.000 0.453 61 A N 0.486 123.158 122.820 -0.247 0.000 2.024 61 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 61 A C 2.145 179.607 177.584 -0.203 0.000 1.164 61 A CA 1.006 52.705 52.037 -0.564 0.000 0.643 61 A CB -0.570 18.101 19.000 -0.549 0.000 0.806 61 A HN 0.356 nan 8.150 nan 0.000 0.451 62 C N 0.464 119.665 119.300 -0.165 0.000 2.576 62 C HA 0.096 4.556 4.460 -0.001 0.000 0.267 62 C C 0.795 175.742 174.990 -0.072 0.000 1.364 62 C CA -0.522 58.391 59.018 -0.174 0.000 1.723 62 C CB -1.519 25.902 27.740 -0.531 0.000 1.778 62 C HN 0.526 nan 8.230 nan 0.000 0.572 63 D N 1.477 121.906 120.400 0.049 0.000 2.359 63 D HA 0.018 4.657 4.640 -0.001 0.000 0.250 63 D C 1.020 177.372 176.300 0.086 0.000 1.264 63 D CA 0.308 54.360 54.000 0.088 0.000 0.911 63 D CB 0.376 41.246 40.800 0.117 0.000 1.056 63 D HN 0.476 nan 8.370 nan 0.000 0.499 64 E N 1.225 121.446 120.200 0.036 0.000 2.338 64 E HA -0.139 4.210 4.350 -0.001 0.000 0.197 64 E C 1.711 178.286 176.600 -0.043 0.000 1.007 64 E CA 0.660 57.058 56.400 -0.003 0.000 0.849 64 E CB 0.173 29.869 29.700 -0.006 0.000 0.774 64 E HN 0.500 nan 8.360 nan 0.000 0.506 65 S N 0.301 115.977 115.700 -0.039 0.000 2.489 65 S HA 0.005 4.474 4.470 -0.001 0.000 0.228 65 S C 1.791 176.300 174.600 -0.152 0.000 0.995 65 S CA 0.238 58.395 58.200 -0.072 0.000 0.934 65 S CB 0.157 63.330 63.200 -0.045 0.000 0.771 65 S HN 0.147 nan 8.310 nan 0.000 0.522 66 R N -0.891 119.485 120.500 -0.207 0.000 2.195 66 R HA 0.413 4.752 4.340 -0.001 0.000 0.197 66 R C -0.783 174.992 176.300 -0.875 0.000 0.990 66 R CA 0.350 56.139 56.100 -0.519 0.000 1.048 66 R CB 0.344 30.320 30.300 -0.540 0.000 0.997 66 R HN 0.386 nan 8.270 nan 0.000 0.502 67 F N -0.113 119.731 119.950 -0.177 0.000 2.578 67 F HA 0.328 4.855 4.527 -0.001 0.000 0.311 67 F C -0.416 175.174 175.800 -0.349 0.000 1.094 67 F CA -1.394 56.439 58.000 -0.279 0.000 0.923 67 F CB 1.924 40.812 39.000 -0.187 0.000 1.230 67 F HN -0.242 nan 8.300 nan 0.000 0.450 68 D N 1.053 121.184 120.400 -0.449 0.000 2.450 68 D HA 0.257 4.896 4.640 -0.001 0.000 0.238 68 D C -1.061 175.093 176.300 -0.243 0.000 1.020 68 D CA -0.853 52.914 54.000 -0.388 0.000 1.010 68 D CB 1.864 42.399 40.800 -0.442 0.000 1.342 68 D HN 0.486 nan 8.370 nan 0.000 0.530 69 K N 1.552 121.892 120.400 -0.099 0.000 2.447 69 K HA 0.070 4.389 4.320 -0.001 0.000 0.281 69 K C -0.456 176.242 176.600 0.162 0.000 1.031 69 K CA -0.124 56.142 56.287 -0.034 0.000 1.019 69 K CB 0.222 32.614 32.500 -0.181 0.000 0.918 69 K HN 0.320 nan 8.250 nan 0.000 0.476 70 N N 3.797 122.587 118.700 0.150 0.000 2.456 70 N HA 0.235 4.974 4.740 -0.001 0.000 0.296 70 N C -1.200 174.150 175.510 -0.265 0.000 1.102 70 N CA -0.607 52.535 53.050 0.154 0.000 0.924 70 N CB 0.799 39.430 38.487 0.240 0.000 1.186 70 N HN 0.486 nan 8.380 nan 0.000 0.492 71 L N 2.515 123.375 121.223 -0.604 0.000 2.268 71 L HA 0.291 4.630 4.340 -0.001 0.000 0.289 71 L C 0.761 177.442 176.870 -0.314 0.000 1.064 71 L CA -0.700 53.769 54.840 -0.619 0.000 0.824 71 L CB 0.359 41.843 42.059 -0.957 0.000 1.202 71 L HN 0.653 nan 8.230 nan 0.000 0.433 72 S N 1.482 117.034 115.700 -0.246 0.000 2.580 72 S HA -0.076 4.393 4.470 -0.001 0.000 0.261 72 S C 0.887 175.368 174.600 -0.198 0.000 1.366 72 S CA -0.295 57.803 58.200 -0.169 0.000 0.996 72 S CB 1.032 64.154 63.200 -0.129 0.000 0.902 72 S HN 0.652 nan 8.310 nan 0.000 0.566 73 Q N 1.247 120.944 119.800 -0.173 0.000 2.124 73 Q HA -0.037 4.303 4.340 -0.001 0.000 0.202 73 Q C 2.204 178.030 176.000 -0.290 0.000 0.977 73 Q CA 2.207 57.839 55.803 -0.285 0.000 0.850 73 Q CB -1.185 27.427 28.738 -0.210 0.000 0.901 73 Q HN 0.903 nan 8.270 nan 0.000 0.429 74 A N 0.245 123.016 122.820 -0.082 0.000 1.883 74 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 74 A C 2.120 179.691 177.584 -0.022 0.000 1.186 74 A CA 1.573 53.637 52.037 0.045 0.000 0.624 74 A CB -0.853 18.188 19.000 0.068 0.000 0.822 74 A HN 0.464 nan 8.150 nan 0.000 0.444 75 L N -0.886 120.253 121.223 -0.140 0.000 2.141 75 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 75 L C 2.553 179.270 176.870 -0.255 0.000 1.094 75 L CA 1.548 56.253 54.840 -0.225 0.000 0.763 75 L CB -0.484 41.343 42.059 -0.387 0.000 0.908 75 L HN 0.425 nan 8.230 nan 0.000 0.437 76 K N -0.389 119.833 120.400 -0.296 0.000 2.057 76 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 76 K C 2.044 178.515 176.600 -0.215 0.000 1.049 76 K CA 1.302 57.406 56.287 -0.306 0.000 0.931 76 K CB -0.169 32.100 32.500 -0.384 0.000 0.714 76 K HN 0.099 nan 8.250 nan 0.000 0.440 77 F N 0.755 120.659 119.950 -0.077 0.000 2.186 77 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 77 F C 2.283 178.042 175.800 -0.067 0.000 1.090 77 F CA 0.569 58.546 58.000 -0.040 0.000 1.307 77 F CB -0.883 38.096 39.000 -0.035 0.000 1.019 77 F HN -0.251 nan 8.300 nan 0.000 0.489 78 V N 0.046 119.957 119.914 -0.005 0.000 2.490 78 V HA -0.262 3.857 4.120 -0.001 0.000 0.250 78 V C 2.514 178.246 176.094 -0.603 0.000 1.061 78 V CA 1.703 63.756 62.300 -0.412 0.000 1.064 78 V CB -0.722 30.986 31.823 -0.191 0.000 0.670 78 V HN 0.238 nan 8.190 nan 0.000 0.461 79 R N 0.204 120.519 120.500 -0.308 0.000 2.159 79 R HA -0.206 4.134 4.340 -0.001 0.000 0.237 79 R C 1.855 178.020 176.300 -0.224 0.000 1.131 79 R CA 1.659 57.590 56.100 -0.282 0.000 0.982 79 R CB -0.310 29.856 30.300 -0.224 0.000 0.868 79 R HN 0.511 nan 8.270 nan 0.000 0.453 80 D N -0.343 120.004 120.400 -0.088 0.000 2.221 80 D HA -0.181 4.459 4.640 -0.001 0.000 0.204 80 D C 1.280 177.648 176.300 0.114 0.000 0.982 80 D CA 1.378 55.436 54.000 0.097 0.000 0.857 80 D CB -0.015 41.018 40.800 0.389 0.000 0.934 80 D HN 0.502 nan 8.370 nan 0.000 0.475 81 F N -2.121 117.875 119.950 0.078 0.000 2.740 81 F HA 0.557 5.083 4.527 -0.001 0.000 0.304 81 F C 1.802 177.693 175.800 0.151 0.000 1.098 81 F CA -0.263 57.782 58.000 0.075 0.000 1.258 81 F CB -0.175 38.811 39.000 -0.023 0.000 1.061 81 F HN -0.122 nan 8.300 nan 0.000 0.598 82 A N 0.977 123.666 122.820 -0.218 0.000 2.178 82 A HA 0.555 4.874 4.320 -0.001 0.000 0.211 82 A C 1.906 179.257 177.584 -0.388 0.000 1.157 82 A CA 0.694 52.673 52.037 -0.097 0.000 0.780 82 A CB -1.263 17.658 19.000 -0.131 0.000 0.828 82 A HN 0.795 nan 8.150 nan 0.000 0.476 83 G N 1.166 109.534 108.800 -0.719 0.000 2.596 83 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.295 83 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.295 83 G C 0.141 174.649 174.900 -0.653 0.000 1.240 83 G CA 0.565 44.915 45.100 -1.249 0.000 0.985 83 G HN 0.967 nan 8.290 nan 0.000 0.555 84 D N 1.443 121.513 120.400 -0.549 0.000 2.722 84 D HA 0.470 5.109 4.640 -0.001 0.000 0.239 84 D C 1.079 177.345 176.300 -0.058 0.000 1.249 84 D CA 0.743 54.631 54.000 -0.186 0.000 0.830 84 D CB -0.401 40.364 40.800 -0.059 0.000 1.025 84 D HN 0.843 nan 8.370 nan 0.000 0.486 85 G N -0.022 108.735 108.800 -0.073 0.000 2.684 85 G HA2 0.180 4.139 3.960 -0.001 0.000 0.255 85 G HA3 0.180 4.139 3.960 -0.001 0.000 0.255 85 G C 1.099 176.049 174.900 0.084 0.000 1.219 85 G CA -0.687 44.433 45.100 0.033 0.000 0.901 85 G HN 0.276 nan 8.290 nan 0.000 0.548 86 L N -0.559 120.749 121.223 0.142 0.000 2.079 86 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 86 L C 2.479 179.504 176.870 0.257 0.000 1.081 86 L CA 1.179 56.172 54.840 0.256 0.000 0.752 86 L CB -0.316 41.892 42.059 0.248 0.000 0.896 86 L HN 0.566 nan 8.230 nan 0.000 0.433 87 F N 0.638 120.587 119.950 -0.002 0.000 2.293 87 F HA -0.128 4.399 4.527 -0.001 0.000 0.297 87 F C 2.242 177.938 175.800 -0.173 0.000 1.089 87 F CA 1.554 59.489 58.000 -0.107 0.000 1.377 87 F CB -0.050 38.859 39.000 -0.153 0.000 1.051 87 F HN 0.048 nan 8.300 nan 0.000 0.511 88 T N -2.682 111.774 114.554 -0.163 0.000 3.182 88 T HA 0.324 4.673 4.350 -0.001 0.000 0.277 88 T C 0.426 174.908 174.700 -0.364 0.000 1.013 88 T CA -0.255 61.635 62.100 -0.350 0.000 0.900 88 T CB -0.351 68.359 68.868 -0.265 0.000 1.098 88 T HN -0.032 nan 8.240 nan 0.000 0.543 89 S N 1.252 116.802 115.700 -0.250 0.000 2.578 89 S HA 0.525 4.994 4.470 -0.001 0.000 0.283 89 S C -0.587 173.789 174.600 -0.374 0.000 1.195 89 S CA -0.930 57.152 58.200 -0.197 0.000 1.050 89 S CB 0.492 63.742 63.200 0.083 0.000 1.012 89 S HN 0.526 nan 8.310 nan 0.000 0.511 90 W N 1.368 122.489 121.300 -0.299 0.000 2.202 90 W HA 0.179 4.838 4.660 -0.001 0.000 0.332 90 W C 1.752 177.970 176.519 -0.501 0.000 1.263 90 W CA -0.351 56.727 57.345 -0.444 0.000 1.223 90 W CB -0.094 28.930 29.460 -0.726 0.000 1.128 90 W HN 0.637 nan 8.180 nan 0.000 0.573 91 T N 0.635 115.017 114.554 -0.285 0.000 2.759 91 T HA -0.319 4.030 4.350 -0.001 0.000 0.269 91 T C 1.444 176.082 174.700 -0.103 0.000 1.042 91 T CA 2.206 63.992 62.100 -0.523 0.000 1.140 91 T CB -0.465 68.091 68.868 -0.521 0.000 0.864 91 T HN 0.606 nan 8.240 nan 0.000 0.455 92 H N 1.108 120.222 119.070 0.074 0.000 2.521 92 H HA 0.229 4.784 4.556 -0.001 0.000 0.286 92 H C 0.676 176.082 175.328 0.130 0.000 1.034 92 H CA 0.276 56.375 56.048 0.086 0.000 1.278 92 H CB -0.610 29.163 29.762 0.018 0.000 1.386 92 H HN 0.354 nan 8.280 nan 0.000 0.567 93 E N 1.078 121.266 120.200 -0.020 0.000 2.384 93 E HA -0.052 4.297 4.350 -0.001 0.000 0.266 93 E C 1.118 177.838 176.600 0.200 0.000 1.012 93 E CA -0.027 56.449 56.400 0.126 0.000 0.901 93 E CB 1.486 31.232 29.700 0.078 0.000 0.967 93 E HN 0.256 nan 8.360 nan 0.000 0.435 94 K N 3.413 123.915 120.400 0.169 0.000 2.063 94 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 94 K C 1.288 177.973 176.600 0.141 0.000 1.048 94 K CA 1.726 58.102 56.287 0.148 0.000 0.928 94 K CB -0.368 32.198 32.500 0.109 0.000 0.713 94 K HN 0.454 nan 8.250 nan 0.000 0.442 95 N N -0.739 118.041 118.700 0.133 0.000 2.453 95 N HA -0.080 4.659 4.740 -0.001 0.000 0.183 95 N C 1.183 176.762 175.510 0.116 0.000 1.041 95 N CA 1.333 54.447 53.050 0.107 0.000 0.900 95 N CB -0.369 38.178 38.487 0.100 0.000 0.961 95 N HN 0.606 nan 8.380 nan 0.000 0.443 96 W N 2.093 123.419 121.300 0.043 0.000 2.381 96 W HA -0.140 4.519 4.660 -0.001 0.000 0.321 96 W C 2.452 179.026 176.519 0.092 0.000 1.196 96 W CA 1.576 58.947 57.345 0.044 0.000 1.304 96 W CB -0.380 29.079 29.460 -0.002 0.000 1.166 96 W HN -0.120 nan 8.180 nan 0.000 0.473 97 K N 0.851 121.280 120.400 0.048 0.000 2.063 97 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 97 K C 2.192 178.682 176.600 -0.183 0.000 1.048 97 K CA 2.056 58.225 56.287 -0.195 0.000 0.928 97 K CB -0.439 32.162 32.500 0.170 0.000 0.713 97 K HN 0.085 nan 8.250 nan 0.000 0.442 98 K N -0.360 120.001 120.400 -0.064 0.000 2.009 98 K HA -0.151 4.168 4.320 -0.001 0.000 0.210 98 K C 1.961 178.515 176.600 -0.077 0.000 1.049 98 K CA 1.571 57.835 56.287 -0.039 0.000 0.929 98 K CB -0.310 32.196 32.500 0.011 0.000 0.714 98 K HN 0.231 nan 8.250 nan 0.000 0.440 99 A N 0.117 122.877 122.820 -0.100 0.000 1.930 99 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 99 A C 1.953 179.456 177.584 -0.135 0.000 1.175 99 A CA 1.919 53.912 52.037 -0.073 0.000 0.627 99 A CB -0.915 18.063 19.000 -0.036 0.000 0.815 99 A HN 0.621 nan 8.150 nan 0.000 0.443 100 H N 0.708 119.504 119.070 -0.457 0.000 2.290 100 H HA -0.138 4.418 4.556 -0.001 0.000 0.298 100 H C 1.950 177.129 175.328 -0.249 0.000 1.087 100 H CA 2.334 58.078 56.048 -0.508 0.000 1.291 100 H CB -0.114 28.959 29.762 -1.149 0.000 1.369 100 H HN 0.417 nan 8.280 nan 0.000 0.492 101 N N 0.100 118.649 118.700 -0.251 0.000 2.120 101 N HA -0.110 4.629 4.740 -0.001 0.000 0.188 101 N C 2.139 177.570 175.510 -0.132 0.000 1.024 101 N CA 1.481 54.424 53.050 -0.179 0.000 0.852 101 N CB -0.230 38.218 38.487 -0.065 0.000 1.003 101 N HN 0.455 nan 8.380 nan 0.000 0.424 102 I N 0.432 120.951 120.570 -0.086 0.000 2.252 102 I HA -0.160 4.010 4.170 -0.001 0.000 0.245 102 I C 1.838 177.942 176.117 -0.022 0.000 1.102 102 I CA 0.827 62.108 61.300 -0.033 0.000 1.385 102 I CB -0.029 37.974 38.000 0.004 0.000 1.064 102 I HN 0.042 nan 8.210 nan 0.000 0.414 103 L N -0.540 120.680 121.223 -0.004 0.000 2.446 103 L HA -0.074 4.265 4.340 -0.001 0.000 0.219 103 L C 2.288 179.222 176.870 0.107 0.000 1.116 103 L CA 0.101 55.005 54.840 0.107 0.000 0.844 103 L CB -0.110 42.118 42.059 0.282 0.000 0.970 103 L HN 0.224 nan 8.230 nan 0.000 0.457 104 L N 1.142 122.331 121.223 -0.057 0.000 2.012 104 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 104 L C -0.422 176.443 176.870 -0.008 0.000 1.073 104 L CA 2.288 57.087 54.840 -0.068 0.000 0.748 104 L CB -1.309 40.605 42.059 -0.243 0.000 0.891 104 L HN 0.118 nan 8.230 nan 0.000 0.431 105 P HA -0.062 nan 4.420 nan 0.000 0.220 105 P C 1.560 178.764 177.300 -0.161 0.000 1.148 105 P CA 1.253 64.299 63.100 -0.090 0.000 0.803 105 P CB -0.003 31.634 31.700 -0.105 0.000 0.782 106 S N -1.809 113.751 115.700 -0.235 0.000 2.515 106 S HA 0.022 4.492 4.470 -0.001 0.000 0.231 106 S C 0.924 175.352 174.600 -0.288 0.000 0.987 106 S CA 0.828 58.763 58.200 -0.442 0.000 0.936 106 S CB -0.676 62.203 63.200 -0.535 0.000 0.766 106 S HN 0.138 nan 8.310 nan 0.000 0.528 107 F N 1.622 121.569 119.950 -0.005 0.000 2.706 107 F HA 0.277 4.803 4.527 -0.001 0.000 0.313 107 F C 1.278 177.116 175.800 0.063 0.000 1.096 107 F CA -0.674 57.361 58.000 0.059 0.000 1.219 107 F CB 0.036 39.022 39.000 -0.023 0.000 1.051 107 F HN 0.021 nan 8.300 nan 0.000 0.568 108 S N -0.458 115.334 115.700 0.152 0.000 2.589 108 S HA 0.001 4.470 4.470 -0.001 0.000 0.265 108 S C 1.385 176.044 174.600 0.098 0.000 1.342 108 S CA -0.416 57.842 58.200 0.096 0.000 1.005 108 S CB 1.006 64.223 63.200 0.029 0.000 0.909 108 S HN 0.239 nan 8.310 nan 0.000 0.555 109 Q N 0.547 120.400 119.800 0.087 0.000 2.112 109 Q HA -0.179 4.161 4.340 -0.001 0.000 0.206 109 Q C 2.124 178.162 176.000 0.064 0.000 0.987 109 Q CA 2.021 57.888 55.803 0.105 0.000 0.858 109 Q CB -0.508 28.295 28.738 0.109 0.000 0.905 109 Q HN 0.775 nan 8.270 nan 0.000 0.420 110 Q N -0.788 119.011 119.800 -0.002 0.000 2.124 110 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 110 Q C 1.941 177.836 176.000 -0.176 0.000 0.977 110 Q CA 1.483 57.227 55.803 -0.099 0.000 0.850 110 Q CB -0.501 28.189 28.738 -0.081 0.000 0.901 110 Q HN 0.516 nan 8.270 nan 0.000 0.429 111 A N 0.462 123.205 122.820 -0.128 0.000 2.070 111 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 111 A C 1.965 179.367 177.584 -0.302 0.000 1.159 111 A CA 1.094 52.998 52.037 -0.222 0.000 0.656 111 A CB -0.321 18.593 19.000 -0.144 0.000 0.800 111 A HN 0.218 nan 8.150 nan 0.000 0.453 112 M N -0.040 119.500 119.600 -0.100 0.000 2.213 112 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 112 M C 1.744 177.921 176.300 -0.205 0.000 1.062 112 M CA 1.367 56.641 55.300 -0.044 0.000 1.105 112 M CB -1.163 31.409 32.600 -0.046 0.000 1.385 112 M HN 0.433 nan 8.290 nan 0.000 0.417 113 K N -0.204 119.914 120.400 -0.470 0.000 2.074 113 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 113 K C 2.077 178.514 176.600 -0.272 0.000 1.048 113 K CA 1.459 57.403 56.287 -0.573 0.000 0.926 113 K CB -0.612 31.462 32.500 -0.710 0.000 0.713 113 K HN 0.493 nan 8.250 nan 0.000 0.444 114 G N -0.148 108.448 108.800 -0.341 0.000 2.448 114 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.218 114 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.218 114 G C 0.906 175.663 174.900 -0.238 0.000 1.135 114 G CA 0.552 45.456 45.100 -0.328 0.000 0.784 114 G HN 0.235 nan 8.290 nan 0.000 0.543 115 Y N -1.028 119.286 120.300 0.023 0.000 2.510 115 Y HA 0.171 4.720 4.550 -0.001 0.000 0.273 115 Y C 2.264 178.198 175.900 0.056 0.000 1.119 115 Y CA -0.277 57.849 58.100 0.044 0.000 1.286 115 Y CB -0.709 37.775 38.460 0.041 0.000 1.061 115 Y HN 0.385 nan 8.280 nan 0.000 0.542 116 H N 0.607 119.753 119.070 0.127 0.000 2.319 116 H HA -0.228 4.328 4.556 -0.001 0.000 0.297 116 H C 2.283 177.695 175.328 0.141 0.000 1.097 116 H CA 2.123 58.284 56.048 0.189 0.000 1.285 116 H CB -0.085 29.819 29.762 0.237 0.000 1.368 116 H HN 0.236 nan 8.280 nan 0.000 0.495 117 A N 0.527 123.437 122.820 0.150 0.000 1.908 117 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 117 A C 2.342 179.934 177.584 0.014 0.000 1.181 117 A CA 1.993 54.073 52.037 0.072 0.000 0.627 117 A CB -0.454 18.600 19.000 0.089 0.000 0.818 117 A HN 0.472 nan 8.150 nan 0.000 0.445 118 M N -1.102 118.526 119.600 0.047 0.000 2.254 118 M HA 0.021 4.500 4.480 -0.001 0.000 0.265 118 M C 2.217 178.528 176.300 0.017 0.000 1.066 118 M CA 1.131 56.456 55.300 0.040 0.000 1.123 118 M CB -1.110 31.536 32.600 0.078 0.000 1.388 118 M HN 0.466 nan 8.290 nan 0.000 0.425 119 M N -0.657 118.939 119.600 -0.008 0.000 2.132 119 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 119 M C 2.203 178.447 176.300 -0.095 0.000 1.065 119 M CA 1.181 56.450 55.300 -0.052 0.000 1.122 119 M CB -0.565 31.983 32.600 -0.087 0.000 1.365 119 M HN 0.029 nan 8.290 nan 0.000 0.411 120 V N 0.728 120.540 119.914 -0.171 0.000 2.343 120 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 120 V C 2.209 178.264 176.094 -0.067 0.000 1.051 120 V CA 2.081 64.292 62.300 -0.149 0.000 1.036 120 V CB -0.791 30.927 31.823 -0.174 0.000 0.654 120 V HN 0.530 nan 8.190 nan 0.000 0.451 121 D N 0.328 120.707 120.400 -0.035 0.000 2.126 121 D HA -0.210 4.430 4.640 -0.001 0.000 0.190 121 D C 2.041 178.346 176.300 0.009 0.000 1.001 121 D CA 1.875 55.871 54.000 -0.006 0.000 0.841 121 D CB -0.004 40.800 40.800 0.008 0.000 0.949 121 D HN 0.317 nan 8.370 nan 0.000 0.446 122 I N 1.338 121.927 120.570 0.031 0.000 2.286 122 I HA -0.137 4.032 4.170 -0.001 0.000 0.245 122 I C 2.779 178.917 176.117 0.035 0.000 1.104 122 I CA 0.828 62.184 61.300 0.093 0.000 1.397 122 I CB -1.727 36.353 38.000 0.133 0.000 1.072 122 I HN -0.019 nan 8.210 nan 0.000 0.417 123 A N 1.006 123.811 122.820 -0.025 0.000 1.892 123 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 123 A C 2.585 180.076 177.584 -0.155 0.000 1.188 123 A CA 2.118 54.103 52.037 -0.087 0.000 0.631 123 A CB -1.083 17.870 19.000 -0.078 0.000 0.822 123 A HN 0.242 nan 8.150 nan 0.000 0.447 124 V N -0.031 119.810 119.914 -0.123 0.000 2.332 124 V HA -0.343 3.777 4.120 -0.001 0.000 0.248 124 V C 2.665 178.633 176.094 -0.210 0.000 1.055 124 V CA 2.323 64.533 62.300 -0.151 0.000 1.038 124 V CB -0.918 30.848 31.823 -0.095 0.000 0.651 124 V HN 0.653 nan 8.190 nan 0.000 0.450 125 Q N -0.847 118.838 119.800 -0.192 0.000 2.096 125 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 125 Q C 2.282 177.868 176.000 -0.690 0.000 0.982 125 Q CA 1.931 57.553 55.803 -0.302 0.000 0.850 125 Q CB -0.331 28.356 28.738 -0.085 0.000 0.901 125 Q HN 0.576 nan 8.270 nan 0.000 0.422 126 L N 0.072 120.824 121.223 -0.785 0.000 2.017 126 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 126 L C 2.141 178.478 176.870 -0.887 0.000 1.073 126 L CA 1.397 55.585 54.840 -1.087 0.000 0.745 126 L CB -0.461 41.133 42.059 -0.774 0.000 0.894 126 L HN -0.038 nan 8.230 nan 0.000 0.432 127 V N -0.210 119.390 119.914 -0.523 0.000 2.287 127 V HA -0.352 3.768 4.120 -0.001 0.000 0.248 127 V C 2.604 178.639 176.094 -0.097 0.000 1.053 127 V CA 2.220 64.396 62.300 -0.206 0.000 1.027 127 V CB -0.768 30.928 31.823 -0.211 0.000 0.646 127 V HN 0.577 nan 8.190 nan 0.000 0.447 128 Q N -0.279 119.393 119.800 -0.213 0.000 2.084 128 Q HA -0.265 4.074 4.340 -0.001 0.000 0.202 128 Q C 2.390 178.314 176.000 -0.126 0.000 0.978 128 Q CA 1.872 57.589 55.803 -0.144 0.000 0.844 128 Q CB -0.274 28.365 28.738 -0.165 0.000 0.898 128 Q HN 0.614 nan 8.270 nan 0.000 0.426 129 K N 0.087 120.328 120.400 -0.265 0.000 2.020 129 K HA -0.208 4.112 4.320 -0.001 0.000 0.212 129 K C 1.645 178.286 176.600 0.068 0.000 1.050 129 K CA 1.661 57.842 56.287 -0.177 0.000 0.929 129 K CB -0.078 32.213 32.500 -0.349 0.000 0.714 129 K HN 0.229 nan 8.250 nan 0.000 0.443 130 W N 1.782 122.978 121.300 -0.174 0.000 2.388 130 W HA -0.045 4.614 4.660 -0.002 0.000 0.294 130 W C 1.998 178.507 176.519 -0.016 0.000 1.212 130 W CA 0.375 57.593 57.345 -0.210 0.000 1.271 130 W CB -0.680 28.448 29.460 -0.554 0.000 1.126 130 W HN 0.217 nan 8.180 nan 0.000 0.535 131 E N 0.158 120.585 120.200 0.378 0.000 2.160 131 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 131 E C 1.832 178.505 176.600 0.122 0.000 0.991 131 E CA 1.161 57.729 56.400 0.280 0.000 0.810 131 E CB -0.319 29.462 29.700 0.135 0.000 0.742 131 E HN 0.378 nan 8.360 nan 0.000 0.466 132 R N 0.047 120.590 120.500 0.071 0.000 2.317 132 R HA 0.202 4.541 4.340 -0.001 0.000 0.208 132 R C 0.655 176.959 176.300 0.007 0.000 0.914 132 R CA -0.196 55.916 56.100 0.021 0.000 1.060 132 R CB 0.217 30.512 30.300 -0.008 0.000 1.015 132 R HN 0.031 nan 8.270 nan 0.000 0.498 133 L N 2.124 123.353 121.223 0.010 0.000 2.453 133 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 133 L C 0.402 177.251 176.870 -0.035 0.000 1.182 133 L CA -0.027 54.794 54.840 -0.033 0.000 0.858 133 L CB 0.211 42.222 42.059 -0.080 0.000 1.120 133 L HN 0.174 nan 8.230 nan 0.000 0.474 134 N N 1.474 120.147 118.700 -0.045 0.000 2.424 134 N HA 0.090 4.830 4.740 -0.001 0.000 0.257 134 N C 0.856 176.334 175.510 -0.052 0.000 1.250 134 N CA 0.238 53.264 53.050 -0.039 0.000 0.946 134 N CB 1.156 39.622 38.487 -0.034 0.000 1.175 134 N HN 0.734 nan 8.380 nan 0.000 0.477 135 A N 0.931 123.725 122.820 -0.043 0.000 1.948 135 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 135 A C 1.306 178.851 177.584 -0.065 0.000 1.177 135 A CA 1.673 53.680 52.037 -0.050 0.000 0.636 135 A CB -0.227 18.752 19.000 -0.035 0.000 0.815 135 A HN 0.612 nan 8.150 nan 0.000 0.449 136 D N -0.181 120.186 120.400 -0.055 0.000 2.317 136 D HA 0.058 4.697 4.640 -0.001 0.000 0.211 136 D C 0.551 176.814 176.300 -0.062 0.000 0.966 136 D CA 0.360 54.330 54.000 -0.050 0.000 0.876 136 D CB -0.052 40.731 40.800 -0.028 0.000 0.927 136 D HN 0.633 nan 8.370 nan 0.000 0.519 137 E N 0.387 120.532 120.200 -0.092 0.000 2.374 137 E HA 0.148 4.497 4.350 -0.001 0.000 0.260 137 E C 0.590 177.085 176.600 -0.174 0.000 1.101 137 E CA -0.254 56.065 56.400 -0.136 0.000 0.907 137 E CB 0.771 30.376 29.700 -0.158 0.000 1.014 137 E HN 0.304 nan 8.360 nan 0.000 0.427 138 H N -0.036 118.896 119.070 -0.230 0.000 2.869 138 H HA 0.562 5.117 4.556 -0.001 0.000 0.342 138 H C -0.817 174.329 175.328 -0.303 0.000 1.250 138 H CA -1.057 54.797 56.048 -0.322 0.000 1.217 138 H CB 0.768 30.345 29.762 -0.309 0.000 1.917 138 H HN 0.308 nan 8.280 nan 0.000 0.586 139 I N 1.140 121.570 120.570 -0.233 0.000 2.378 139 I HA 0.119 4.288 4.170 -0.001 0.000 0.291 139 I C -0.241 175.783 176.117 -0.155 0.000 0.992 139 I CA -0.503 60.575 61.300 -0.369 0.000 1.154 139 I CB 1.937 39.442 38.000 -0.824 0.000 1.315 139 I HN 0.477 nan 8.210 nan 0.000 0.448 140 E N 5.435 125.578 120.200 -0.095 0.000 1.996 140 E HA 0.121 4.471 4.350 -0.001 0.000 0.280 140 E C 0.691 177.249 176.600 -0.070 0.000 1.092 140 E CA -0.269 56.097 56.400 -0.057 0.000 0.862 140 E CB 1.379 31.079 29.700 -0.001 0.000 1.066 140 E HN 0.454 nan 8.360 nan 0.000 0.396 141 V N 5.367 125.162 119.914 -0.199 0.000 2.223 141 V HA -0.201 3.918 4.120 -0.001 0.000 0.244 141 V C -0.943 175.165 176.094 0.023 0.000 1.045 141 V CA 1.719 63.941 62.300 -0.129 0.000 1.000 141 V CB -1.145 30.454 31.823 -0.373 0.000 0.635 141 V HN 0.564 nan 8.190 nan 0.000 0.445 142 P HA -0.125 nan 4.420 nan 0.000 0.216 142 P C 1.443 178.772 177.300 0.048 0.000 1.150 142 P CA 1.274 64.381 63.100 0.012 0.000 0.837 142 P CB 0.018 31.695 31.700 -0.039 0.000 0.786 143 E N -0.456 119.770 120.200 0.043 0.000 2.051 143 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 143 E C 1.803 178.467 176.600 0.106 0.000 0.991 143 E CA 1.335 57.771 56.400 0.060 0.000 0.799 143 E CB -0.887 28.839 29.700 0.045 0.000 0.748 143 E HN 0.224 nan 8.360 nan 0.000 0.449 144 D N -0.686 119.820 120.400 0.177 0.000 2.149 144 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 144 D C 1.717 178.167 176.300 0.250 0.000 0.972 144 D CA 0.748 54.925 54.000 0.296 0.000 0.835 144 D CB -0.014 41.071 40.800 0.475 0.000 0.966 144 D HN 0.111 nan 8.370 nan 0.000 0.476 145 M N 0.226 119.943 119.600 0.195 0.000 2.159 145 M HA -0.078 4.401 4.480 -0.001 0.000 0.263 145 M C 2.096 178.479 176.300 0.139 0.000 1.063 145 M CA 1.045 56.440 55.300 0.158 0.000 1.110 145 M CB -1.259 31.421 32.600 0.135 0.000 1.374 145 M HN -0.078 nan 8.290 nan 0.000 0.411 146 T N 0.281 114.910 114.554 0.124 0.000 2.777 146 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 146 T C 2.023 176.749 174.700 0.044 0.000 1.040 146 T CA 1.051 63.234 62.100 0.138 0.000 1.141 146 T CB -0.067 68.885 68.868 0.141 0.000 0.868 146 T HN 0.366 nan 8.240 nan 0.000 0.444 147 R N 0.378 120.861 120.500 -0.029 0.000 2.081 147 R HA -0.023 4.316 4.340 -0.001 0.000 0.235 147 R C 2.472 178.628 176.300 -0.239 0.000 1.131 147 R CA 1.198 57.145 56.100 -0.254 0.000 0.960 147 R CB -0.642 29.365 30.300 -0.490 0.000 0.856 147 R HN 0.305 nan 8.270 nan 0.000 0.436 148 L N 0.886 122.122 121.223 0.023 0.000 1.994 148 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 148 L C 2.509 179.455 176.870 0.128 0.000 1.071 148 L CA 2.322 57.263 54.840 0.167 0.000 0.745 148 L CB -0.587 41.606 42.059 0.223 0.000 0.892 148 L HN 0.291 nan 8.230 nan 0.000 0.431 149 T N -2.554 112.084 114.554 0.140 0.000 2.857 149 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 149 T C 1.983 176.801 174.700 0.197 0.000 1.048 149 T CA 1.388 63.601 62.100 0.189 0.000 1.139 149 T CB -0.790 68.204 68.868 0.210 0.000 0.874 149 T HN 0.369 nan 8.240 nan 0.000 0.455 150 L N 1.007 122.302 121.223 0.119 0.000 2.017 150 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 150 L C 2.642 179.634 176.870 0.203 0.000 1.073 150 L CA 1.817 56.687 54.840 0.049 0.000 0.745 150 L CB -0.587 41.340 42.059 -0.221 0.000 0.894 150 L HN 0.205 nan 8.230 nan 0.000 0.432 151 D N -0.994 119.499 120.400 0.155 0.000 2.144 151 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 151 D C 2.165 178.563 176.300 0.163 0.000 0.984 151 D CA 1.435 55.557 54.000 0.203 0.000 0.834 151 D CB -0.160 40.682 40.800 0.071 0.000 0.955 151 D HN 0.220 nan 8.370 nan 0.000 0.465 152 T N 0.405 115.062 114.554 0.172 0.000 2.737 152 T HA -0.054 4.295 4.350 -0.001 0.000 0.265 152 T C 2.139 176.989 174.700 0.250 0.000 1.038 152 T CA 0.638 62.851 62.100 0.188 0.000 1.144 152 T CB -0.195 68.790 68.868 0.195 0.000 0.866 152 T HN 0.151 nan 8.240 nan 0.000 0.434 153 I N 1.195 121.936 120.570 0.284 0.000 2.315 153 I HA -0.043 4.126 4.170 -0.001 0.000 0.248 153 I C 2.875 179.138 176.117 0.243 0.000 1.117 153 I CA 1.049 62.505 61.300 0.260 0.000 1.404 153 I CB -0.693 37.459 38.000 0.254 0.000 1.071 153 I HN 0.295 nan 8.210 nan 0.000 0.419 154 G N 1.154 110.095 108.800 0.234 0.000 2.446 154 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 154 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 154 G C 1.624 176.249 174.900 -0.459 0.000 1.168 154 G CA 0.722 45.709 45.100 -0.189 0.000 0.771 154 G HN 0.236 nan 8.290 nan 0.000 0.551 155 L N 0.372 121.484 121.223 -0.186 0.000 2.068 155 L HA 0.098 4.437 4.340 -0.001 0.000 0.204 155 L C 2.763 179.610 176.870 -0.039 0.000 1.076 155 L CA 1.430 56.177 54.840 -0.155 0.000 0.753 155 L CB -0.670 41.348 42.059 -0.068 0.000 0.910 155 L HN 0.265 nan 8.230 nan 0.000 0.439 156 C N -0.257 119.084 119.300 0.068 0.000 2.450 156 C HA 0.084 4.543 4.460 -0.001 0.000 0.279 156 C C 2.675 177.713 174.990 0.080 0.000 1.335 156 C CA 0.422 59.515 59.018 0.125 0.000 1.749 156 C CB -1.773 26.085 27.740 0.198 0.000 1.963 156 C HN 0.725 nan 8.230 nan 0.000 0.501 157 G N 0.217 109.085 108.800 0.114 0.000 2.395 157 G HA2 0.037 3.997 3.960 -0.001 0.000 0.214 157 G HA3 0.037 3.997 3.960 -0.001 0.000 0.214 157 G C 0.873 176.033 174.900 0.433 0.000 1.177 157 G CA 1.077 46.349 45.100 0.287 0.000 0.794 157 G HN 0.675 nan 8.290 nan 0.000 0.532 158 F N -2.510 117.457 119.950 0.028 0.000 2.790 158 F HA 0.421 4.948 4.527 -0.000 0.000 0.347 158 F C 0.198 175.995 175.800 -0.005 0.000 1.252 158 F CA -0.590 57.410 58.000 0.000 0.000 1.109 158 F CB -0.525 38.450 39.000 -0.040 0.000 1.205 158 F HN 0.031 nan 8.300 nan 0.000 0.510 159 N N 1.665 120.263 118.700 -0.170 0.000 2.721 159 N HA -0.316 4.424 4.740 -0.001 0.000 0.249 159 N C -1.248 174.100 175.510 -0.270 0.000 1.072 159 N CA 0.866 53.815 53.050 -0.170 0.000 0.710 159 N CB -1.486 36.964 38.487 -0.061 0.000 0.993 159 N HN 0.791 nan 8.380 nan 0.000 0.547 160 Y N 0.263 120.122 120.300 -0.734 0.000 2.364 160 Y HA 0.548 5.098 4.550 -0.000 0.000 0.340 160 Y C 0.052 175.481 175.900 -0.784 0.000 0.975 160 Y CA -0.991 56.623 58.100 -0.811 0.000 1.089 160 Y CB 1.007 38.736 38.460 -1.219 0.000 1.192 160 Y HN 0.042 nan 8.280 nan 0.000 0.454 161 R N 6.089 125.951 120.500 -1.062 0.000 2.215 161 R HA 0.202 4.541 4.340 -0.001 0.000 0.336 161 R C -0.159 175.735 176.300 -0.677 0.000 0.996 161 R CA -0.343 55.348 56.100 -0.682 0.000 0.847 161 R CB 0.423 30.477 30.300 -0.409 0.000 1.127 161 R HN 0.741 nan 8.270 nan 0.000 0.465 162 F N 1.326 121.144 119.950 -0.220 0.000 2.407 162 F HA -0.048 4.478 4.527 -0.001 0.000 0.299 162 F C 0.705 176.519 175.800 0.023 0.000 1.097 162 F CA 0.380 58.346 58.000 -0.057 0.000 1.422 162 F CB -0.424 38.543 39.000 -0.056 0.000 1.067 162 F HN 0.608 nan 8.300 nan 0.000 0.539 163 N N -0.547 118.234 118.700 0.134 0.000 2.725 163 N HA -0.230 4.509 4.740 -0.001 0.000 0.251 163 N C 0.875 176.521 175.510 0.227 0.000 1.031 163 N CA 0.352 53.521 53.050 0.199 0.000 0.720 163 N CB -1.031 37.492 38.487 0.060 0.000 0.930 163 N HN 0.072 nan 8.380 nan 0.000 0.543 164 S N -0.728 114.995 115.700 0.039 0.000 2.419 164 S HA -0.085 4.384 4.470 -0.001 0.000 0.233 164 S C 1.015 175.513 174.600 -0.171 0.000 1.016 164 S CA 0.821 58.944 58.200 -0.129 0.000 0.974 164 S CB -0.079 62.917 63.200 -0.339 0.000 0.786 164 S HN 0.430 nan 8.310 nan 0.000 0.492 165 F N -0.303 119.692 119.950 0.075 0.000 2.804 165 F HA 0.223 4.749 4.527 -0.001 0.000 0.303 165 F C 0.825 176.493 175.800 -0.221 0.000 1.154 165 F CA -0.216 57.733 58.000 -0.086 0.000 1.401 165 F CB -0.569 38.325 39.000 -0.176 0.000 1.106 165 F HN 0.222 nan 8.300 nan 0.000 0.568 166 Y N -0.545 119.835 120.300 0.133 0.000 2.467 166 Y HA 0.312 4.860 4.550 -0.002 0.000 0.250 166 Y C 0.513 176.448 175.900 0.060 0.000 1.155 166 Y CA -0.338 57.815 58.100 0.087 0.000 1.249 166 Y CB 0.275 38.771 38.460 0.061 0.000 1.146 166 Y HN -0.223 nan 8.280 nan 0.000 0.524 167 R N -0.541 120.056 120.500 0.162 0.000 2.795 167 R HA 0.265 4.604 4.340 -0.001 0.000 0.275 167 R C -0.250 176.091 176.300 0.068 0.000 0.981 167 R CA -0.641 55.523 56.100 0.107 0.000 0.917 167 R CB 1.636 31.995 30.300 0.099 0.000 1.202 167 R HN 0.010 nan 8.270 nan 0.000 0.469 168 D N 0.987 121.418 120.400 0.051 0.000 2.197 168 D HA -0.054 4.585 4.640 -0.001 0.000 0.212 168 D C -0.171 176.145 176.300 0.027 0.000 0.963 168 D CA 1.345 55.365 54.000 0.034 0.000 0.864 168 D CB 0.449 41.264 40.800 0.026 0.000 1.009 168 D HN 0.319 nan 8.370 nan 0.000 0.479 169 Q N 1.524 121.341 119.800 0.028 0.000 2.296 169 Q HA 0.297 4.636 4.340 -0.001 0.000 0.257 169 Q C -2.331 173.688 176.000 0.032 0.000 0.942 169 Q CA -1.527 54.289 55.803 0.022 0.000 0.939 169 Q CB 1.360 30.108 28.738 0.016 0.000 1.198 169 Q HN 0.005 nan 8.270 nan 0.000 0.429 170 P HA -0.085 nan 4.420 nan 0.000 0.270 170 P C -0.436 176.926 177.300 0.104 0.000 1.223 170 P CA -0.258 62.870 63.100 0.047 0.000 0.785 170 P CB 0.443 32.145 31.700 0.002 0.000 0.923 171 H N 2.967 122.081 119.070 0.073 0.000 3.134 171 H HA -0.087 4.469 4.556 -0.001 0.000 0.326 171 H C -1.349 174.054 175.328 0.125 0.000 1.017 171 H CA -0.393 55.750 56.048 0.157 0.000 1.359 171 H CB 0.151 30.105 29.762 0.320 0.000 1.300 171 H HN 0.253 nan 8.280 nan 0.000 0.596 172 P HA -0.200 nan 4.420 nan 0.000 0.216 172 P C 1.575 179.021 177.300 0.244 0.000 1.150 172 P CA 1.294 64.485 63.100 0.152 0.000 0.843 172 P CB -0.222 31.522 31.700 0.074 0.000 0.787 173 F N 0.164 120.338 119.950 0.373 0.000 2.091 173 F HA -0.223 4.303 4.527 -0.001 0.000 0.299 173 F C 2.061 177.841 175.800 -0.033 0.000 1.103 173 F CA 1.596 59.690 58.000 0.157 0.000 1.228 173 F CB -0.690 38.419 39.000 0.182 0.000 0.984 173 F HN -0.227 nan 8.300 nan 0.000 0.477 174 I N -0.470 120.175 120.570 0.124 0.000 2.179 174 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 174 I C 2.260 178.290 176.117 -0.145 0.000 1.088 174 I CA 1.745 62.975 61.300 -0.118 0.000 1.357 174 I CB -0.964 36.928 38.000 -0.181 0.000 1.051 174 I HN 0.153 nan 8.210 nan 0.000 0.409 175 T N 0.103 114.619 114.554 -0.065 0.000 2.699 175 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 175 T C 2.130 176.754 174.700 -0.126 0.000 1.036 175 T CA 1.938 63.995 62.100 -0.072 0.000 1.147 175 T CB -0.195 68.657 68.868 -0.028 0.000 0.862 175 T HN 0.281 nan 8.240 nan 0.000 0.446 176 S N 0.758 116.349 115.700 -0.181 0.000 2.368 176 S HA 0.045 4.515 4.470 -0.001 0.000 0.224 176 S C 2.011 176.396 174.600 -0.358 0.000 1.029 176 S CA 0.917 58.968 58.200 -0.247 0.000 0.988 176 S CB -0.348 62.690 63.200 -0.270 0.000 0.838 176 S HN 0.445 nan 8.310 nan 0.000 0.462 177 M N 1.384 120.693 119.600 -0.485 0.000 2.086 177 M HA -0.117 4.362 4.480 -0.001 0.000 0.261 177 M C 1.897 178.021 176.300 -0.293 0.000 1.067 177 M CA 1.604 56.603 55.300 -0.500 0.000 1.116 177 M CB -0.373 31.907 32.600 -0.534 0.000 1.348 177 M HN 0.169 nan 8.290 nan 0.000 0.407 178 V N 0.465 120.265 119.914 -0.190 0.000 2.343 178 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 178 V C 2.524 178.578 176.094 -0.066 0.000 1.051 178 V CA 2.091 64.343 62.300 -0.080 0.000 1.036 178 V CB -0.933 30.857 31.823 -0.055 0.000 0.654 178 V HN 0.533 nan 8.190 nan 0.000 0.451 179 R N -0.277 120.168 120.500 -0.091 0.000 2.092 179 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 179 R C 2.321 178.610 176.300 -0.018 0.000 1.119 179 R CA 1.419 57.491 56.100 -0.047 0.000 0.970 179 R CB -0.345 29.928 30.300 -0.046 0.000 0.864 179 R HN 0.519 nan 8.270 nan 0.000 0.440 180 A N 0.963 123.712 122.820 -0.118 0.000 1.873 180 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 180 A C 1.958 179.574 177.584 0.053 0.000 1.186 180 A CA 0.870 52.855 52.037 -0.087 0.000 0.616 180 A CB -0.515 18.058 19.000 -0.711 0.000 0.823 180 A HN 0.237 nan 8.150 nan 0.000 0.442 181 L N 0.483 121.674 121.223 -0.054 0.000 2.012 181 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 181 L C 2.096 179.060 176.870 0.156 0.000 1.073 181 L CA 2.577 57.533 54.840 0.193 0.000 0.748 181 L CB -1.191 40.958 42.059 0.150 0.000 0.891 181 L HN 0.599 nan 8.230 nan 0.000 0.431 182 D N -1.201 119.243 120.400 0.074 0.000 2.117 182 D HA -0.249 4.390 4.640 -0.001 0.000 0.197 182 D C 2.095 178.398 176.300 0.004 0.000 0.987 182 D CA 1.210 55.233 54.000 0.039 0.000 0.829 182 D CB 0.130 40.941 40.800 0.018 0.000 0.961 182 D HN 0.324 nan 8.370 nan 0.000 0.460 183 E N 0.174 120.373 120.200 -0.002 0.000 2.077 183 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 183 E C 1.894 178.339 176.600 -0.259 0.000 0.989 183 E CA 1.589 57.907 56.400 -0.138 0.000 0.800 183 E CB -0.698 28.912 29.700 -0.150 0.000 0.746 183 E HN 0.286 nan 8.360 nan 0.000 0.452 184 A N 0.458 123.228 122.820 -0.083 0.000 1.940 184 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 184 A C 2.157 179.703 177.584 -0.064 0.000 1.176 184 A CA 2.095 54.103 52.037 -0.048 0.000 0.631 184 A CB -0.496 18.706 19.000 0.336 0.000 0.814 184 A HN 0.311 nan 8.150 nan 0.000 0.446 185 M N -0.103 119.502 119.600 0.007 0.000 2.236 185 M HA -0.033 4.446 4.480 -0.001 0.000 0.266 185 M C 1.460 177.725 176.300 -0.060 0.000 1.070 185 M CA 0.963 56.274 55.300 0.018 0.000 1.137 185 M CB -1.630 31.001 32.600 0.051 0.000 1.378 185 M HN 0.365 nan 8.290 nan 0.000 0.426 186 N N 0.995 119.627 118.700 -0.114 0.000 2.289 186 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 186 N C 1.537 176.895 175.510 -0.253 0.000 1.016 186 N CA 0.942 53.905 53.050 -0.146 0.000 0.872 186 N CB -0.249 38.159 38.487 -0.131 0.000 0.973 186 N HN 0.438 nan 8.380 nan 0.000 0.433 187 K N 0.560 120.708 120.400 -0.419 0.000 2.209 187 K HA 0.018 4.338 4.320 -0.001 0.000 0.204 187 K C 1.850 178.225 176.600 -0.374 0.000 1.048 187 K CA 0.510 56.408 56.287 -0.648 0.000 0.940 187 K CB -0.089 31.592 32.500 -1.365 0.000 0.729 187 K HN 0.158 nan 8.250 nan 0.000 0.451 188 L N 0.754 121.899 121.223 -0.130 0.000 2.265 188 L HA -0.169 4.170 4.340 -0.001 0.000 0.215 188 L C 1.476 178.367 176.870 0.035 0.000 1.117 188 L CA 0.997 55.899 54.840 0.104 0.000 0.782 188 L CB -0.077 42.060 42.059 0.129 0.000 0.914 188 L HN 0.162 nan 8.230 nan 0.000 0.441 189 Q N 0.307 120.085 119.800 -0.036 0.000 2.241 189 Q HA 0.235 4.574 4.340 -0.001 0.000 0.296 189 Q C -0.359 175.606 176.000 -0.059 0.000 0.889 189 Q CA 0.057 55.846 55.803 -0.024 0.000 1.089 189 Q CB 0.831 29.560 28.738 -0.015 0.000 1.195 189 Q HN 0.330 nan 8.270 nan 0.000 0.451 190 R N -0.084 120.356 120.500 -0.100 0.000 2.320 190 R HA 0.422 4.761 4.340 -0.001 0.000 0.319 190 R C 0.684 176.947 176.300 -0.062 0.000 0.969 190 R CA -0.100 55.909 56.100 -0.151 0.000 0.857 190 R CB 1.155 31.220 30.300 -0.392 0.000 1.160 190 R HN 0.185 nan 8.270 nan 0.000 0.491 191 A N 2.888 125.709 122.820 0.001 0.000 1.902 191 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 191 A C 1.162 178.769 177.584 0.038 0.000 1.181 191 A CA 1.879 53.934 52.037 0.030 0.000 0.623 191 A CB -0.406 18.622 19.000 0.046 0.000 0.818 191 A HN 0.742 nan 8.150 nan 0.000 0.443 192 N N 0.369 119.110 118.700 0.068 0.000 2.800 192 N HA 0.488 5.228 4.740 -0.001 0.000 0.240 192 N C -2.003 173.572 175.510 0.109 0.000 1.096 192 N CA -1.303 51.806 53.050 0.097 0.000 0.877 192 N CB 0.273 38.837 38.487 0.127 0.000 1.138 192 N HN 0.152 nan 8.380 nan 0.000 0.509 193 P HA -0.010 nan 4.420 nan 0.000 0.223 193 P C 0.036 177.365 177.300 0.048 0.000 1.151 193 P CA 0.957 64.003 63.100 -0.090 0.000 0.787 193 P CB 0.509 32.167 31.700 -0.070 0.000 0.788 194 D N -1.543 118.917 120.400 0.100 0.000 2.349 194 D HA -0.016 4.624 4.640 -0.001 0.000 0.214 194 D C 0.324 176.703 176.300 0.131 0.000 1.063 194 D CA 0.206 54.269 54.000 0.105 0.000 0.847 194 D CB -0.399 40.441 40.800 0.067 0.000 0.933 194 D HN 0.156 nan 8.370 nan 0.000 0.513 195 D N 1.584 122.099 120.400 0.193 0.000 2.531 195 D HA -0.058 4.581 4.640 -0.001 0.000 0.239 195 D C -1.447 174.877 176.300 0.041 0.000 1.144 195 D CA -1.202 52.862 54.000 0.106 0.000 0.869 195 D CB 1.759 42.610 40.800 0.085 0.000 1.160 195 D HN -0.079 nan 8.370 nan 0.000 0.484 196 P HA -0.186 nan 4.420 nan 0.000 0.218 196 P C 0.805 178.054 177.300 -0.084 0.000 1.147 196 P CA 1.552 64.636 63.100 -0.026 0.000 0.827 196 P CB 0.108 31.789 31.700 -0.031 0.000 0.778 197 A N -2.296 120.394 122.820 -0.216 0.000 2.121 197 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 197 A C 1.318 178.679 177.584 -0.372 0.000 1.154 197 A CA 0.947 52.778 52.037 -0.343 0.000 0.679 197 A CB -1.378 17.321 19.000 -0.501 0.000 0.795 197 A HN 0.278 nan 8.150 nan 0.000 0.458 198 Y N -1.237 119.052 120.300 -0.018 0.000 2.524 198 Y HA 0.201 4.750 4.550 -0.001 0.000 0.266 198 Y C 2.255 178.145 175.900 -0.017 0.000 1.180 198 Y CA 0.169 58.252 58.100 -0.028 0.000 1.244 198 Y CB -0.333 38.100 38.460 -0.044 0.000 1.125 198 Y HN 0.460 nan 8.280 nan 0.000 0.524 199 D N 0.771 121.221 120.400 0.084 0.000 2.144 199 D HA -0.198 4.441 4.640 -0.001 0.000 0.200 199 D C 1.814 178.150 176.300 0.060 0.000 0.978 199 D CA 1.509 55.548 54.000 0.064 0.000 0.833 199 D CB -0.116 40.704 40.800 0.033 0.000 0.961 199 D HN 0.343 nan 8.370 nan 0.000 0.470 200 E N 1.008 121.236 120.200 0.047 0.000 2.072 200 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 200 E C 1.889 178.528 176.600 0.065 0.000 0.985 200 E CA 1.614 58.041 56.400 0.044 0.000 0.801 200 E CB -0.519 29.196 29.700 0.024 0.000 0.750 200 E HN 0.589 nan 8.360 nan 0.000 0.452 201 N N -0.052 118.697 118.700 0.082 0.000 2.061 201 N HA -0.205 4.534 4.740 -0.001 0.000 0.193 201 N C 1.927 177.491 175.510 0.091 0.000 1.030 201 N CA 2.886 55.981 53.050 0.076 0.000 0.856 201 N CB -0.479 38.053 38.487 0.075 0.000 1.023 201 N HN 0.333 nan 8.380 nan 0.000 0.424 202 K N 1.451 121.908 120.400 0.094 0.000 2.057 202 K HA -0.007 4.312 4.320 -0.001 0.000 0.206 202 K C 2.040 178.734 176.600 0.156 0.000 1.050 202 K CA 1.398 57.763 56.287 0.129 0.000 0.935 202 K CB -0.751 31.809 32.500 0.099 0.000 0.715 202 K HN 0.209 nan 8.250 nan 0.000 0.439 203 R N -0.138 120.425 120.500 0.105 0.000 2.073 203 R HA -0.187 4.152 4.340 -0.001 0.000 0.234 203 R C 2.604 178.953 176.300 0.081 0.000 1.134 203 R CA 2.102 58.251 56.100 0.080 0.000 0.952 203 R CB -0.152 30.180 30.300 0.054 0.000 0.850 203 R HN 0.544 nan 8.270 nan 0.000 0.433 204 Q N -0.114 119.739 119.800 0.089 0.000 2.124 204 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 204 Q C 1.715 177.781 176.000 0.110 0.000 0.977 204 Q CA 1.625 57.474 55.803 0.076 0.000 0.850 204 Q CB -0.479 28.299 28.738 0.067 0.000 0.901 204 Q HN 0.349 nan 8.270 nan 0.000 0.429 205 F N 0.441 120.382 119.950 -0.014 0.000 2.134 205 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 205 F C 1.946 177.743 175.800 -0.004 0.000 1.097 205 F CA 1.556 59.546 58.000 -0.016 0.000 1.264 205 F CB -0.147 38.855 39.000 0.004 0.000 1.001 205 F HN 0.144 nan 8.300 nan 0.000 0.479 206 Q N 0.240 120.057 119.800 0.027 0.000 2.119 206 Q HA -0.209 4.130 4.340 -0.001 0.000 0.201 206 Q C 2.253 178.203 176.000 -0.083 0.000 0.972 206 Q CA 1.611 57.379 55.803 -0.058 0.000 0.847 206 Q CB -0.704 28.052 28.738 0.030 0.000 0.903 206 Q HN 0.623 nan 8.270 nan 0.000 0.433 207 E N 0.764 120.937 120.200 -0.046 0.000 2.051 207 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 207 E C 1.149 177.690 176.600 -0.099 0.000 0.991 207 E CA 1.232 57.601 56.400 -0.050 0.000 0.799 207 E CB 0.192 29.878 29.700 -0.023 0.000 0.748 207 E HN 0.235 nan 8.360 nan 0.000 0.449 208 D N 0.458 120.773 120.400 -0.141 0.000 2.117 208 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 208 D C 2.107 178.234 176.300 -0.288 0.000 0.987 208 D CA 1.009 54.880 54.000 -0.215 0.000 0.829 208 D CB -0.223 40.441 40.800 -0.226 0.000 0.961 208 D HN 0.329 nan 8.370 nan 0.000 0.460 209 I N 0.909 121.278 120.570 -0.334 0.000 2.208 209 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 209 I C 2.501 178.533 176.117 -0.142 0.000 1.097 209 I CA 1.044 62.186 61.300 -0.262 0.000 1.363 209 I CB -0.167 37.673 38.000 -0.267 0.000 1.051 209 I HN -0.053 nan 8.210 nan 0.000 0.413 210 K N 0.972 121.304 120.400 -0.113 0.000 2.026 210 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 210 K C 2.158 178.730 176.600 -0.046 0.000 1.048 210 K CA 1.394 57.644 56.287 -0.061 0.000 0.929 210 K CB 0.000 32.475 32.500 -0.042 0.000 0.713 210 K HN 0.092 nan 8.250 nan 0.000 0.439 211 V N 1.728 121.605 119.914 -0.062 0.000 2.282 211 V HA -0.332 3.787 4.120 -0.001 0.000 0.249 211 V C 2.440 178.542 176.094 0.014 0.000 1.057 211 V CA 2.083 64.369 62.300 -0.023 0.000 1.032 211 V CB -0.373 31.418 31.823 -0.054 0.000 0.645 211 V HN 0.412 nan 8.190 nan 0.000 0.447 212 M N -0.291 119.247 119.600 -0.104 0.000 2.067 212 M HA -0.159 4.320 4.480 -0.001 0.000 0.260 212 M C 2.236 178.605 176.300 0.116 0.000 1.069 212 M CA 1.873 57.145 55.300 -0.047 0.000 1.117 212 M CB -0.714 31.712 32.600 -0.290 0.000 1.334 212 M HN 0.366 nan 8.290 nan 0.000 0.407 213 N N 0.890 119.593 118.700 0.005 0.000 2.061 213 N HA -0.173 4.567 4.740 -0.001 0.000 0.193 213 N C 1.242 176.737 175.510 -0.024 0.000 1.030 213 N CA 1.530 54.560 53.050 -0.033 0.000 0.856 213 N CB -0.707 37.745 38.487 -0.058 0.000 1.023 213 N HN 0.294 nan 8.380 nan 0.000 0.424 214 D N 0.548 120.950 120.400 0.002 0.000 2.092 214 D HA -0.124 4.515 4.640 -0.001 0.000 0.193 214 D C 2.085 178.390 176.300 0.009 0.000 0.994 214 D CA 0.498 54.501 54.000 0.005 0.000 0.828 214 D CB -0.539 40.273 40.800 0.018 0.000 0.963 214 D HN 0.111 nan 8.370 nan 0.000 0.450 215 L N 0.641 121.899 121.223 0.057 0.000 1.989 215 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 215 L C 2.278 179.078 176.870 -0.117 0.000 1.071 215 L CA 1.492 56.334 54.840 0.003 0.000 0.749 215 L CB -0.542 41.568 42.059 0.085 0.000 0.890 215 L HN -0.083 nan 8.230 nan 0.000 0.431 216 V N -0.202 119.634 119.914 -0.130 0.000 2.358 216 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 216 V C 2.287 178.266 176.094 -0.192 0.000 1.047 216 V CA 1.838 63.975 62.300 -0.272 0.000 1.035 216 V CB -0.923 30.722 31.823 -0.297 0.000 0.658 216 V HN 0.445 nan 8.190 nan 0.000 0.452 217 D N 0.130 120.452 120.400 -0.131 0.000 2.123 217 D HA -0.196 4.443 4.640 -0.001 0.000 0.196 217 D C 2.140 178.397 176.300 -0.073 0.000 0.992 217 D CA 1.576 55.514 54.000 -0.104 0.000 0.833 217 D CB -0.229 40.520 40.800 -0.085 0.000 0.954 217 D HN 0.440 nan 8.370 nan 0.000 0.455 218 K N 0.455 120.821 120.400 -0.057 0.000 2.032 218 K HA -0.119 4.200 4.320 -0.001 0.000 0.209 218 K C 2.221 178.804 176.600 -0.028 0.000 1.048 218 K CA 0.930 57.198 56.287 -0.032 0.000 0.927 218 K CB -0.186 32.306 32.500 -0.014 0.000 0.712 218 K HN 0.067 nan 8.250 nan 0.000 0.441 219 I N 0.859 121.400 120.570 -0.048 0.000 2.226 219 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 219 I C 2.174 178.289 176.117 -0.003 0.000 1.100 219 I CA 1.129 62.425 61.300 -0.005 0.000 1.374 219 I CB -0.176 37.841 38.000 0.029 0.000 1.057 219 I HN 0.181 nan 8.210 nan 0.000 0.413 220 I N 0.699 121.242 120.570 -0.046 0.000 2.163 220 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 220 I C 2.768 178.872 176.117 -0.021 0.000 1.085 220 I CA 1.533 62.809 61.300 -0.039 0.000 1.347 220 I CB -0.519 37.438 38.000 -0.072 0.000 1.044 220 I HN 0.199 nan 8.210 nan 0.000 0.408 221 A N 0.423 123.228 122.820 -0.025 0.000 1.902 221 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 221 A C 1.950 179.531 177.584 -0.004 0.000 1.181 221 A CA 2.071 54.099 52.037 -0.015 0.000 0.623 221 A CB -0.615 18.375 19.000 -0.017 0.000 0.818 221 A HN 0.353 nan 8.150 nan 0.000 0.443 222 D N -0.727 119.674 120.400 0.002 0.000 2.123 222 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 222 D C 2.080 178.386 176.300 0.010 0.000 0.992 222 D CA 1.518 55.525 54.000 0.010 0.000 0.833 222 D CB -0.270 40.543 40.800 0.022 0.000 0.954 222 D HN 0.383 nan 8.370 nan 0.000 0.455 223 R N 1.366 121.874 120.500 0.013 0.000 2.066 223 R HA -0.027 4.312 4.340 -0.001 0.000 0.232 223 R C 1.880 178.182 176.300 0.004 0.000 1.131 223 R CA 1.370 57.477 56.100 0.012 0.000 0.955 223 R CB -0.106 30.206 30.300 0.019 0.000 0.851 223 R HN 0.051 nan 8.270 nan 0.000 0.432 224 K N -0.417 119.983 120.400 0.001 0.000 2.147 224 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 224 K C 1.986 178.585 176.600 -0.001 0.000 1.049 224 K CA 1.260 57.546 56.287 -0.001 0.000 0.936 224 K CB -0.107 32.391 32.500 -0.004 0.000 0.722 224 K HN 0.262 nan 8.250 nan 0.000 0.446 225 A N 1.376 124.196 122.820 -0.001 0.000 1.872 225 A HA -0.138 4.181 4.320 -0.001 0.000 0.214 225 A C 2.192 179.776 177.584 -0.001 0.000 1.187 225 A CA 1.874 53.911 52.037 -0.001 0.000 0.614 225 A CB -0.576 18.424 19.000 0.000 0.000 0.826 225 A HN 0.357 nan 8.150 nan 0.000 0.442 226 S N -1.558 114.142 115.700 -0.000 0.000 2.453 226 S HA 0.285 4.754 4.470 -0.001 0.000 0.231 226 S C 1.644 176.241 174.600 -0.004 0.000 1.005 226 S CA 1.288 59.487 58.200 -0.002 0.000 0.949 226 S CB -0.561 62.639 63.200 -0.001 0.000 0.774 226 S HN 1.961 nan 8.310 nan 0.000 0.510 227 G N 0.535 109.333 108.800 -0.004 0.000 2.196 227 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.268 227 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.268 227 G C -0.052 174.843 174.900 -0.009 0.000 0.975 227 G CA 0.546 45.642 45.100 -0.006 0.000 0.648 227 G HN 0.826 nan 8.290 nan 0.000 0.538 228 E N 0.686 120.881 120.200 -0.009 0.000 2.465 228 E HA 0.382 4.731 4.350 -0.001 0.000 0.260 228 E C 0.434 177.023 176.600 -0.018 0.000 0.980 228 E CA 0.237 56.629 56.400 -0.013 0.000 0.927 228 E CB 0.489 30.183 29.700 -0.011 0.000 0.934 228 E HN 0.450 nan 8.360 nan 0.000 0.459 229 Q N 2.098 121.882 119.800 -0.026 0.000 2.282 229 Q HA 0.565 4.905 4.340 -0.001 0.000 0.260 229 Q C -0.663 175.310 176.000 -0.045 0.000 0.964 229 Q CA -0.529 55.250 55.803 -0.040 0.000 0.880 229 Q CB 2.175 30.887 28.738 -0.044 0.000 1.286 229 Q HN 0.561 nan 8.270 nan 0.000 0.445 230 S N 0.399 116.063 115.700 -0.060 0.000 2.732 230 S HA 0.323 4.793 4.470 -0.001 0.000 0.293 230 S C -0.511 174.038 174.600 -0.085 0.000 1.159 230 S CA -0.707 57.461 58.200 -0.053 0.000 0.847 230 S CB 1.087 64.271 63.200 -0.027 0.000 1.169 230 S HN 0.458 nan 8.310 nan 0.000 0.501 231 D N 2.564 122.936 120.400 -0.047 0.000 2.663 231 D HA 0.137 4.776 4.640 -0.001 0.000 0.243 231 D C -0.439 175.904 176.300 0.072 0.000 1.218 231 D CA 0.239 54.213 54.000 -0.044 0.000 0.846 231 D CB -0.339 40.451 40.800 -0.017 0.000 1.014 231 D HN 0.492 nan 8.370 nan 0.000 0.476 232 D N -1.581 118.835 120.400 0.026 0.000 2.414 232 D HA 0.125 4.764 4.640 -0.001 0.000 0.241 232 D C 1.359 177.753 176.300 0.156 0.000 1.008 232 D CA -0.808 53.291 54.000 0.164 0.000 1.001 232 D CB 1.031 41.900 40.800 0.114 0.000 1.277 232 D HN -0.127 nan 8.370 nan 0.000 0.538 233 L N -0.240 121.135 121.223 0.254 0.000 2.131 233 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 233 L C 2.241 179.249 176.870 0.230 0.000 1.092 233 L CA 0.705 55.710 54.840 0.276 0.000 0.759 233 L CB -0.444 41.709 42.059 0.157 0.000 0.903 233 L HN 0.386 nan 8.230 nan 0.000 0.435 234 L N -0.632 120.698 121.223 0.178 0.000 2.017 234 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 234 L C 2.433 179.341 176.870 0.064 0.000 1.073 234 L CA 2.121 57.037 54.840 0.125 0.000 0.745 234 L CB -0.874 41.267 42.059 0.137 0.000 0.894 234 L HN 0.146 nan 8.230 nan 0.000 0.432 235 T N -0.999 113.553 114.554 -0.004 0.000 2.684 235 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 235 T C 1.779 176.450 174.700 -0.049 0.000 1.036 235 T CA 1.653 63.709 62.100 -0.072 0.000 1.148 235 T CB -0.502 68.265 68.868 -0.168 0.000 0.863 235 T HN 0.466 nan 8.240 nan 0.000 0.436 236 H N 0.870 119.966 119.070 0.044 0.000 2.319 236 H HA -0.016 4.540 4.556 -0.001 0.000 0.297 236 H C 2.361 177.712 175.328 0.039 0.000 1.097 236 H CA 1.420 57.487 56.048 0.033 0.000 1.285 236 H CB -0.494 29.288 29.762 0.032 0.000 1.368 236 H HN 0.379 nan 8.280 nan 0.000 0.495 237 M N -0.055 119.656 119.600 0.184 0.000 2.175 237 M HA -0.095 4.385 4.480 -0.001 0.000 0.264 237 M C 2.492 178.835 176.300 0.073 0.000 1.063 237 M CA 1.030 56.403 55.300 0.122 0.000 1.119 237 M CB -0.143 32.529 32.600 0.120 0.000 1.377 237 M HN 0.112 nan 8.290 nan 0.000 0.415 238 L N 0.020 121.276 121.223 0.055 0.000 2.141 238 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 238 L C 1.779 178.666 176.870 0.030 0.000 1.094 238 L CA 0.784 55.642 54.840 0.031 0.000 0.763 238 L CB -0.571 41.498 42.059 0.017 0.000 0.908 238 L HN 0.349 nan 8.230 nan 0.000 0.437 239 N N -0.260 118.463 118.700 0.038 0.000 2.405 239 N HA 0.038 4.778 4.740 -0.001 0.000 0.175 239 N C 0.899 176.434 175.510 0.042 0.000 1.051 239 N CA 0.455 53.525 53.050 0.034 0.000 0.899 239 N CB 0.027 38.531 38.487 0.028 0.000 1.000 239 N HN 0.156 nan 8.380 nan 0.000 0.451 240 G N 1.093 109.927 108.800 0.058 0.000 2.442 240 G HA2 0.270 4.229 3.960 -0.001 0.000 0.249 240 G HA3 0.270 4.229 3.960 -0.001 0.000 0.249 240 G C -0.109 174.810 174.900 0.032 0.000 1.263 240 G CA -0.162 44.967 45.100 0.050 0.000 0.846 240 G HN -0.094 nan 8.290 nan 0.000 0.555 241 K N 1.633 122.047 120.400 0.023 0.000 2.270 241 K HA 0.225 4.544 4.320 -0.001 0.000 0.255 241 K C -0.942 175.665 176.600 0.011 0.000 0.936 241 K CA -0.972 55.326 56.287 0.018 0.000 0.809 241 K CB 2.480 34.990 32.500 0.016 0.000 1.131 241 K HN 0.591 nan 8.250 nan 0.000 0.427 242 D N 3.965 124.371 120.400 0.011 0.000 2.382 242 D HA 0.039 4.678 4.640 -0.001 0.000 0.259 242 D C -1.299 175.006 176.300 0.009 0.000 1.224 242 D CA -1.723 52.280 54.000 0.005 0.000 0.894 242 D CB 0.973 41.778 40.800 0.009 0.000 1.127 242 D HN 0.120 nan 8.370 nan 0.000 0.487 243 P HA -0.162 nan 4.420 nan 0.000 0.221 243 P C 0.742 178.052 177.300 0.017 0.000 1.145 243 P CA 1.110 64.216 63.100 0.010 0.000 0.795 243 P CB 0.418 32.122 31.700 0.007 0.000 0.775 244 E N -0.372 119.841 120.200 0.021 0.000 2.021 244 E HA -0.087 4.262 4.350 -0.001 0.000 0.189 244 E C 2.032 178.649 176.600 0.028 0.000 0.980 244 E CA 1.942 58.359 56.400 0.029 0.000 0.803 244 E CB -0.439 29.284 29.700 0.039 0.000 0.766 244 E HN 0.345 nan 8.360 nan 0.000 0.449 245 T N -3.221 111.349 114.554 0.028 0.000 3.057 245 T HA 0.212 4.561 4.350 -0.001 0.000 0.254 245 T C 1.619 176.332 174.700 0.023 0.000 1.094 245 T CA 0.553 62.670 62.100 0.028 0.000 1.088 245 T CB 0.584 69.472 68.868 0.032 0.000 0.934 245 T HN 0.336 nan 8.240 nan 0.000 0.497 246 G N 1.333 110.145 108.800 0.020 0.000 2.184 246 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.264 246 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.264 246 G C -0.204 174.706 174.900 0.018 0.000 0.975 246 G CA 0.264 45.374 45.100 0.017 0.000 0.642 246 G HN 0.673 nan 8.290 nan 0.000 0.536 247 E N 1.542 121.754 120.200 0.020 0.000 2.277 247 E HA 0.475 4.824 4.350 -0.001 0.000 0.274 247 E C -2.170 174.443 176.600 0.021 0.000 1.022 247 E CA -1.796 54.617 56.400 0.022 0.000 0.853 247 E CB 1.726 31.441 29.700 0.026 0.000 1.086 247 E HN 0.259 nan 8.360 nan 0.000 0.397 248 P HA 0.160 nan 4.420 nan 0.000 0.280 248 P C -0.513 176.803 177.300 0.026 0.000 1.272 248 P CA -0.486 62.628 63.100 0.024 0.000 0.819 248 P CB 0.848 32.561 31.700 0.022 0.000 1.122 249 L N 1.242 122.482 121.223 0.029 0.000 2.426 249 L HA 0.142 4.482 4.340 -0.001 0.000 0.271 249 L C 1.107 177.992 176.870 0.025 0.000 1.169 249 L CA -0.257 54.601 54.840 0.031 0.000 0.836 249 L CB -0.203 41.877 42.059 0.035 0.000 1.112 249 L HN 0.474 nan 8.230 nan 0.000 0.465 250 D N 0.218 120.633 120.400 0.026 0.000 2.377 250 D HA 0.023 4.662 4.640 -0.001 0.000 0.245 250 D C 0.347 176.647 176.300 -0.000 0.000 1.196 250 D CA -0.528 53.481 54.000 0.016 0.000 0.962 250 D CB 0.693 41.507 40.800 0.022 0.000 1.127 250 D HN 0.350 nan 8.370 nan 0.000 0.471 251 D N -0.661 119.729 120.400 -0.016 0.000 2.144 251 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 251 D C 1.492 177.743 176.300 -0.082 0.000 0.984 251 D CA 1.022 54.996 54.000 -0.043 0.000 0.834 251 D CB -0.097 40.677 40.800 -0.043 0.000 0.955 251 D HN 0.723 nan 8.370 nan 0.000 0.465 252 E N 0.369 120.526 120.200 -0.072 0.000 2.072 252 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 252 E C 1.906 178.425 176.600 -0.136 0.000 0.985 252 E CA 0.585 56.900 56.400 -0.142 0.000 0.801 252 E CB 0.050 29.714 29.700 -0.060 0.000 0.750 252 E HN 0.152 nan 8.360 nan 0.000 0.452 253 N N 0.701 119.414 118.700 0.021 0.000 2.142 253 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 253 N C 2.106 177.630 175.510 0.024 0.000 1.023 253 N CA 0.919 54.035 53.050 0.110 0.000 0.852 253 N CB -0.072 38.477 38.487 0.103 0.000 0.998 253 N HN 0.214 nan 8.380 nan 0.000 0.424 254 I N 1.296 121.848 120.570 -0.030 0.000 2.194 254 I HA -0.283 3.887 4.170 -0.001 0.000 0.246 254 I C 2.824 178.858 176.117 -0.137 0.000 1.093 254 I CA 0.944 62.208 61.300 -0.060 0.000 1.355 254 I CB -0.360 37.613 38.000 -0.045 0.000 1.046 254 I HN 0.220 nan 8.210 nan 0.000 0.413 255 R N 0.584 120.969 120.500 -0.191 0.000 2.081 255 R HA -0.223 4.117 4.340 -0.001 0.000 0.235 255 R C 2.407 178.568 176.300 -0.232 0.000 1.131 255 R CA 1.884 57.821 56.100 -0.272 0.000 0.960 255 R CB -0.477 29.609 30.300 -0.356 0.000 0.856 255 R HN 0.252 nan 8.270 nan 0.000 0.436 256 Y N 1.391 121.631 120.300 -0.099 0.000 2.224 256 Y HA -0.191 4.358 4.550 -0.001 0.000 0.289 256 Y C 2.710 178.500 175.900 -0.184 0.000 1.146 256 Y CA 1.202 59.248 58.100 -0.090 0.000 1.182 256 Y CB -0.395 38.035 38.460 -0.050 0.000 0.983 256 Y HN 0.133 nan 8.280 nan 0.000 0.524 257 Q N -0.106 119.614 119.800 -0.133 0.000 2.079 257 Q HA -0.134 4.206 4.340 -0.001 0.000 0.200 257 Q C 2.522 177.946 176.000 -0.961 0.000 0.974 257 Q CA 1.395 56.882 55.803 -0.526 0.000 0.840 257 Q CB -0.690 27.782 28.738 -0.442 0.000 0.898 257 Q HN 0.532 nan 8.270 nan 0.000 0.430 258 I N 0.475 120.719 120.570 -0.543 0.000 2.179 258 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 258 I C 2.294 178.311 176.117 -0.167 0.000 1.088 258 I CA 1.043 62.112 61.300 -0.385 0.000 1.357 258 I CB -0.318 37.424 38.000 -0.430 0.000 1.051 258 I HN 0.103 nan 8.210 nan 0.000 0.409 259 I N 0.181 120.714 120.570 -0.062 0.000 2.208 259 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 259 I C 2.534 178.757 176.117 0.177 0.000 1.097 259 I CA 1.556 62.951 61.300 0.157 0.000 1.363 259 I CB -0.579 37.561 38.000 0.234 0.000 1.051 259 I HN 0.262 nan 8.210 nan 0.000 0.413 260 T N 0.942 115.528 114.554 0.053 0.000 2.674 260 T HA -0.152 4.197 4.350 -0.001 0.000 0.265 260 T C 1.651 176.467 174.700 0.193 0.000 1.039 260 T CA 1.477 63.628 62.100 0.086 0.000 1.150 260 T CB -0.320 68.547 68.868 -0.001 0.000 0.864 260 T HN 0.095 nan 8.240 nan 0.000 0.427 261 F N 1.285 121.313 119.950 0.131 0.000 2.126 261 F HA -0.004 4.522 4.527 -0.001 0.000 0.299 261 F C 2.170 178.050 175.800 0.134 0.000 1.096 261 F CA 0.301 58.363 58.000 0.104 0.000 1.255 261 F CB -1.378 37.678 39.000 0.093 0.000 0.997 261 F HN 0.134 nan 8.300 nan 0.000 0.479 262 L N -0.189 121.261 121.223 0.379 0.000 2.005 262 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 262 L C 2.497 179.602 176.870 0.393 0.000 1.072 262 L CA 1.398 56.454 54.840 0.360 0.000 0.744 262 L CB -0.839 41.453 42.059 0.389 0.000 0.895 262 L HN 0.162 nan 8.230 nan 0.000 0.433 263 I N -2.482 118.299 120.570 0.352 0.000 2.315 263 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 263 I C 2.484 178.748 176.117 0.245 0.000 1.117 263 I CA 1.936 63.459 61.300 0.372 0.000 1.404 263 I CB -0.683 37.568 38.000 0.418 0.000 1.071 263 I HN 0.206 nan 8.210 nan 0.000 0.419 264 H N 0.652 119.727 119.070 0.008 0.000 2.388 264 H HA 0.282 4.838 4.556 -0.001 0.000 0.304 264 H C 2.250 177.502 175.328 -0.126 0.000 1.049 264 H CA 1.286 57.195 56.048 -0.231 0.000 1.371 264 H CB -0.686 28.629 29.762 -0.745 0.000 1.436 264 H HN 0.251 nan 8.280 nan 0.000 0.544 265 G N 0.625 109.294 108.800 -0.217 0.000 2.440 265 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.218 265 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.218 265 G C 1.709 176.574 174.900 -0.057 0.000 1.154 265 G CA 1.177 46.173 45.100 -0.173 0.000 0.767 265 G HN 0.748 nan 8.290 nan 0.000 0.552 266 H N 0.157 119.228 119.070 0.001 0.000 2.389 266 H HA 0.115 4.670 4.556 -0.001 0.000 0.299 266 H C 2.004 177.342 175.328 0.016 0.000 1.081 266 H CA 1.442 57.515 56.048 0.041 0.000 1.345 266 H CB -0.319 29.479 29.762 0.060 0.000 1.393 266 H HN 0.414 nan 8.280 nan 0.000 0.520 267 E N 0.493 120.197 120.200 -0.826 0.000 2.046 267 E HA -0.097 4.252 4.350 -0.001 0.000 0.190 267 E C 2.496 178.955 176.600 -0.236 0.000 0.982 267 E CA 1.810 57.837 56.400 -0.622 0.000 0.800 267 E CB 0.127 29.518 29.700 -0.514 0.000 0.756 267 E HN 0.733 nan 8.360 nan 0.000 0.449 268 T N -0.985 113.430 114.554 -0.232 0.000 2.746 268 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 268 T C 2.076 176.768 174.700 -0.012 0.000 1.039 268 T CA 1.754 63.783 62.100 -0.118 0.000 1.142 268 T CB -0.701 68.032 68.868 -0.224 0.000 0.866 268 T HN -0.022 nan 8.240 nan 0.000 0.444 269 T N 1.659 116.213 114.554 -0.001 0.000 2.857 269 T HA -0.026 4.323 4.350 -0.001 0.000 0.266 269 T C 2.317 177.081 174.700 0.106 0.000 1.048 269 T CA 1.255 63.414 62.100 0.097 0.000 1.139 269 T CB -0.565 68.392 68.868 0.148 0.000 0.874 269 T HN 0.512 nan 8.240 nan 0.000 0.455 270 S N 0.919 116.663 115.700 0.074 0.000 2.368 270 S HA -0.041 4.428 4.470 -0.001 0.000 0.225 270 S C 2.409 177.052 174.600 0.071 0.000 1.030 270 S CA 1.650 59.900 58.200 0.082 0.000 0.999 270 S CB -0.902 62.342 63.200 0.073 0.000 0.844 270 S HN 0.570 nan 8.310 nan 0.000 0.459 271 G N 1.754 110.592 108.800 0.063 0.000 2.421 271 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 271 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 271 G C 1.396 176.447 174.900 0.252 0.000 1.171 271 G CA 1.127 46.289 45.100 0.103 0.000 0.775 271 G HN 0.527 nan 8.290 nan 0.000 0.543 272 L N 0.516 121.889 121.223 0.250 0.000 1.989 272 L HA 0.036 4.376 4.340 -0.001 0.000 0.211 272 L C 2.700 179.728 176.870 0.263 0.000 1.071 272 L CA 1.559 56.572 54.840 0.288 0.000 0.749 272 L CB -0.667 41.518 42.059 0.210 0.000 0.890 272 L HN 0.214 nan 8.230 nan 0.000 0.431 273 L N -0.896 120.441 121.223 0.190 0.000 2.042 273 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 273 L C 2.490 179.460 176.870 0.167 0.000 1.076 273 L CA 1.527 56.468 54.840 0.169 0.000 0.749 273 L CB -0.592 41.551 42.059 0.140 0.000 0.893 273 L HN 0.298 nan 8.230 nan 0.000 0.432 274 S N -0.665 115.107 115.700 0.121 0.000 2.368 274 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 274 S C 1.754 176.353 174.600 -0.000 0.000 1.029 274 S CA 1.200 59.441 58.200 0.069 0.000 0.988 274 S CB -0.337 62.816 63.200 -0.078 0.000 0.838 274 S HN 0.219 nan 8.310 nan 0.000 0.462 275 F N 1.992 121.984 119.950 0.071 0.000 2.186 275 F HA 0.017 4.543 4.527 -0.001 0.000 0.299 275 F C 2.540 178.447 175.800 0.178 0.000 1.090 275 F CA 0.545 58.575 58.000 0.050 0.000 1.307 275 F CB -0.929 38.187 39.000 0.194 0.000 1.019 275 F HN 0.162 nan 8.300 nan 0.000 0.489 276 A N -0.137 122.922 122.820 0.399 0.000 1.883 276 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 276 A C 2.137 179.831 177.584 0.184 0.000 1.186 276 A CA 1.731 53.960 52.037 0.320 0.000 0.624 276 A CB -1.138 18.019 19.000 0.263 0.000 0.822 276 A HN 0.330 nan 8.150 nan 0.000 0.444 277 L N -1.616 119.699 121.223 0.154 0.000 2.056 277 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 277 L C 2.285 179.211 176.870 0.093 0.000 1.078 277 L CA 2.323 57.223 54.840 0.101 0.000 0.749 277 L CB -0.994 41.130 42.059 0.107 0.000 0.901 277 L HN 0.547 nan 8.230 nan 0.000 0.433 278 Y N -0.463 119.704 120.300 -0.221 0.000 2.040 278 Y HA -0.362 4.187 4.550 -0.001 0.000 0.275 278 Y C 2.217 177.854 175.900 -0.440 0.000 1.171 278 Y CA 2.312 59.962 58.100 -0.750 0.000 1.123 278 Y CB -0.744 37.035 38.460 -1.136 0.000 0.963 278 Y HN 0.196 nan 8.280 nan 0.000 0.493 279 F N -0.025 119.710 119.950 -0.358 0.000 2.171 279 F HA -0.217 4.309 4.527 -0.001 0.000 0.300 279 F C 2.270 177.696 175.800 -0.624 0.000 1.090 279 F CA 1.396 58.949 58.000 -0.745 0.000 1.293 279 F CB -0.827 37.328 39.000 -1.409 0.000 1.013 279 F HN 0.102 nan 8.300 nan 0.000 0.486 280 L N -0.279 120.848 121.223 -0.161 0.000 2.017 280 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 280 L C 2.560 179.420 176.870 -0.016 0.000 1.073 280 L CA 1.431 56.269 54.840 -0.003 0.000 0.745 280 L CB -0.982 41.126 42.059 0.081 0.000 0.894 280 L HN 0.151 nan 8.230 nan 0.000 0.432 281 V N -3.237 116.642 119.914 -0.060 0.000 2.626 281 V HA -0.125 3.995 4.120 -0.001 0.000 0.252 281 V C 2.208 178.244 176.094 -0.098 0.000 1.067 281 V CA 1.235 63.525 62.300 -0.018 0.000 1.081 281 V CB -0.589 31.281 31.823 0.078 0.000 0.686 281 V HN 0.297 nan 8.190 nan 0.000 0.468 282 K N 1.203 121.449 120.400 -0.257 0.000 2.418 282 K HA 0.172 4.491 4.320 -0.001 0.000 0.195 282 K C 0.365 176.906 176.600 -0.098 0.000 1.035 282 K CA 0.330 56.469 56.287 -0.246 0.000 1.003 282 K CB -0.304 31.903 32.500 -0.488 0.000 0.793 282 K HN 0.609 nan 8.250 nan 0.000 0.494 283 N N 1.116 119.789 118.700 -0.045 0.000 2.791 283 N HA 0.145 4.885 4.740 -0.001 0.000 0.265 283 N C -2.419 173.125 175.510 0.057 0.000 1.580 283 N CA -1.147 51.931 53.050 0.047 0.000 0.809 283 N CB 1.715 40.312 38.487 0.183 0.000 1.178 283 N HN -0.184 nan 8.380 nan 0.000 0.499 284 P HA -0.155 nan 4.420 nan 0.000 0.217 284 P C 0.892 178.231 177.300 0.066 0.000 1.148 284 P CA 1.506 64.597 63.100 -0.015 0.000 0.828 284 P CB 0.212 31.844 31.700 -0.113 0.000 0.783 285 H N -1.847 117.288 119.070 0.109 0.000 2.423 285 H HA -0.044 4.511 4.556 -0.001 0.000 0.297 285 H C 1.773 177.184 175.328 0.138 0.000 1.075 285 H CA 0.457 56.567 56.048 0.103 0.000 1.342 285 H CB -0.300 29.515 29.762 0.088 0.000 1.395 285 H HN -0.070 nan 8.280 nan 0.000 0.530 286 V N 0.843 120.948 119.914 0.319 0.000 2.358 286 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 286 V C 2.343 178.654 176.094 0.362 0.000 1.047 286 V CA 1.268 63.798 62.300 0.383 0.000 1.035 286 V CB -0.444 31.659 31.823 0.468 0.000 0.658 286 V HN 0.277 nan 8.190 nan 0.000 0.452 287 L N 0.327 121.713 121.223 0.272 0.000 2.042 287 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 287 L C 2.473 179.470 176.870 0.211 0.000 1.076 287 L CA 2.313 57.296 54.840 0.237 0.000 0.749 287 L CB -0.949 41.222 42.059 0.187 0.000 0.893 287 L HN 0.422 nan 8.230 nan 0.000 0.432 288 Q N -0.452 119.456 119.800 0.179 0.000 2.061 288 Q HA -0.306 4.034 4.340 -0.001 0.000 0.204 288 Q C 2.393 178.443 176.000 0.083 0.000 0.984 288 Q CA 2.271 58.154 55.803 0.133 0.000 0.846 288 Q CB -0.167 28.652 28.738 0.135 0.000 0.902 288 Q HN 0.587 nan 8.270 nan 0.000 0.421 289 K N -0.514 119.915 120.400 0.048 0.000 2.097 289 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 289 K C 1.914 178.454 176.600 -0.100 0.000 1.049 289 K CA 1.127 57.329 56.287 -0.141 0.000 0.933 289 K CB -0.168 32.094 32.500 -0.396 0.000 0.717 289 K HN 0.286 nan 8.250 nan 0.000 0.442 290 A N 0.812 123.739 122.820 0.179 0.000 1.898 290 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 290 A C 2.280 179.981 177.584 0.196 0.000 1.181 290 A CA 1.675 53.915 52.037 0.338 0.000 0.620 290 A CB -0.707 18.546 19.000 0.421 0.000 0.819 290 A HN 0.438 nan 8.150 nan 0.000 0.442 291 A N -0.144 122.776 122.820 0.166 0.000 1.969 291 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 291 A C 1.873 179.504 177.584 0.077 0.000 1.169 291 A CA 1.580 53.698 52.037 0.135 0.000 0.635 291 A CB -0.474 18.614 19.000 0.147 0.000 0.810 291 A HN 0.635 nan 8.150 nan 0.000 0.445 292 E N -0.543 119.686 120.200 0.049 0.000 2.077 292 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 292 E C 2.049 178.657 176.600 0.014 0.000 0.989 292 E CA 1.251 57.660 56.400 0.014 0.000 0.800 292 E CB -0.130 29.560 29.700 -0.016 0.000 0.746 292 E HN 0.815 nan 8.360 nan 0.000 0.452 293 E N 0.676 120.891 120.200 0.026 0.000 2.051 293 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 293 E C 2.096 178.726 176.600 0.050 0.000 0.991 293 E CA 0.991 57.416 56.400 0.042 0.000 0.799 293 E CB -0.079 29.672 29.700 0.084 0.000 0.748 293 E HN 0.214 nan 8.360 nan 0.000 0.449 294 A N 1.375 124.237 122.820 0.070 0.000 1.883 294 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 294 A C 2.436 180.032 177.584 0.019 0.000 1.186 294 A CA 2.183 54.255 52.037 0.058 0.000 0.624 294 A CB -0.967 18.083 19.000 0.084 0.000 0.822 294 A HN 0.439 nan 8.150 nan 0.000 0.444 295 A N -0.475 122.350 122.820 0.008 0.000 1.902 295 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 295 A C 2.275 179.851 177.584 -0.014 0.000 1.181 295 A CA 1.880 53.906 52.037 -0.020 0.000 0.623 295 A CB -0.487 18.501 19.000 -0.019 0.000 0.818 295 A HN 0.594 nan 8.150 nan 0.000 0.443 296 R N -0.673 119.826 120.500 -0.001 0.000 2.090 296 R HA -0.037 4.302 4.340 -0.001 0.000 0.228 296 R C 1.746 178.048 176.300 0.003 0.000 1.110 296 R CA 1.691 57.790 56.100 -0.001 0.000 0.973 296 R CB -0.207 30.094 30.300 0.001 0.000 0.869 296 R HN 0.308 nan 8.270 nan 0.000 0.440 297 V N 1.073 120.993 119.914 0.011 0.000 2.500 297 V HA -0.022 4.097 4.120 -0.001 0.000 0.243 297 V C 1.279 177.380 176.094 0.012 0.000 1.039 297 V CA 0.836 63.145 62.300 0.014 0.000 1.053 297 V CB -0.021 31.815 31.823 0.023 0.000 0.695 297 V HN 0.219 nan 8.190 nan 0.000 0.463 298 L N 2.149 123.378 121.223 0.010 0.000 2.423 298 L HA 0.124 4.463 4.340 -0.001 0.000 0.249 298 L C 1.250 178.118 176.870 -0.003 0.000 1.276 298 L CA -0.135 54.712 54.840 0.012 0.000 1.199 298 L CB 0.342 42.411 42.059 0.016 0.000 1.407 298 L HN 0.283 nan 8.230 nan 0.000 0.410 299 V N -3.771 116.145 119.914 0.004 0.000 3.406 299 V HA 0.103 4.222 4.120 -0.001 0.000 0.263 299 V C 0.717 176.814 176.094 0.005 0.000 1.172 299 V CA 0.377 62.675 62.300 -0.002 0.000 1.140 299 V CB -0.371 31.452 31.823 0.001 0.000 0.784 299 V HN 0.398 nan 8.190 nan 0.000 0.467 300 D N 1.212 121.623 120.400 0.018 0.000 2.388 300 D HA 0.362 5.001 4.640 -0.001 0.000 0.254 300 D C -1.729 174.592 176.300 0.036 0.000 1.111 300 D CA -1.966 52.051 54.000 0.028 0.000 0.993 300 D CB 1.313 42.137 40.800 0.039 0.000 1.118 300 D HN 0.058 nan 8.370 nan 0.000 0.502 301 P HA -0.052 nan 4.420 nan 0.000 0.221 301 P C 0.028 177.372 177.300 0.072 0.000 1.150 301 P CA 0.821 63.952 63.100 0.052 0.000 0.800 301 P CB 0.293 32.014 31.700 0.036 0.000 0.787 302 V N -6.187 113.769 119.914 0.070 0.000 2.925 302 V HA 0.651 4.770 4.120 -0.001 0.000 0.311 302 V C -3.078 173.081 176.094 0.109 0.000 1.104 302 V CA -3.229 59.121 62.300 0.083 0.000 0.954 302 V CB 1.601 33.462 31.823 0.065 0.000 1.022 302 V HN -0.312 nan 8.190 nan 0.000 0.427 303 P HA 0.297 nan 4.420 nan 0.000 0.271 303 P C -0.008 177.468 177.300 0.292 0.000 1.216 303 P CA 0.245 63.446 63.100 0.168 0.000 0.771 303 P CB 0.711 32.505 31.700 0.156 0.000 0.864 304 S N 2.542 118.334 115.700 0.153 0.000 2.632 304 S HA 0.134 4.603 4.470 -0.001 0.000 0.267 304 S C 1.008 175.496 174.600 -0.187 0.000 1.276 304 S CA -0.371 57.852 58.200 0.038 0.000 0.998 304 S CB 0.218 63.430 63.200 0.020 0.000 0.953 304 S HN 0.506 nan 8.310 nan 0.000 0.547 305 Y N 2.055 121.929 120.300 -0.709 0.000 2.151 305 Y HA -0.179 4.370 4.550 -0.002 0.000 0.284 305 Y C 2.603 178.438 175.900 -0.108 0.000 1.166 305 Y CA 2.365 60.145 58.100 -0.533 0.000 1.163 305 Y CB -0.682 37.511 38.460 -0.445 0.000 0.974 305 Y HN 0.593 nan 8.280 nan 0.000 0.511 306 K N 0.206 120.605 120.400 -0.002 0.000 2.097 306 K HA -0.213 4.106 4.320 -0.001 0.000 0.206 306 K C 2.031 178.585 176.600 -0.077 0.000 1.049 306 K CA 1.910 58.181 56.287 -0.026 0.000 0.933 306 K CB -0.501 32.031 32.500 0.053 0.000 0.717 306 K HN 0.677 nan 8.250 nan 0.000 0.442 307 Q N -0.357 119.416 119.800 -0.045 0.000 2.119 307 Q HA -0.073 4.266 4.340 -0.001 0.000 0.201 307 Q C 2.170 178.147 176.000 -0.039 0.000 0.972 307 Q CA 1.611 57.402 55.803 -0.020 0.000 0.847 307 Q CB -0.263 28.484 28.738 0.015 0.000 0.903 307 Q HN 0.245 nan 8.270 nan 0.000 0.433 308 V N 1.398 121.271 119.914 -0.069 0.000 2.392 308 V HA -0.261 3.858 4.120 -0.001 0.000 0.249 308 V C 2.006 178.032 176.094 -0.112 0.000 1.059 308 V CA 1.550 63.790 62.300 -0.101 0.000 1.051 308 V CB -0.453 31.261 31.823 -0.181 0.000 0.658 308 V HN 0.269 nan 8.190 nan 0.000 0.455 309 K N -0.169 120.130 120.400 -0.168 0.000 2.211 309 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 309 K C 1.946 178.518 176.600 -0.046 0.000 1.050 309 K CA 0.851 57.062 56.287 -0.126 0.000 0.945 309 K CB -0.272 32.121 32.500 -0.178 0.000 0.732 309 K HN 0.444 nan 8.250 nan 0.000 0.451 310 Q N 0.184 119.964 119.800 -0.033 0.000 2.403 310 Q HA 0.130 4.470 4.340 -0.001 0.000 0.203 310 Q C 0.575 176.588 176.000 0.021 0.000 0.932 310 Q CA 0.179 55.982 55.803 0.001 0.000 0.945 310 Q CB 0.187 28.927 28.738 0.003 0.000 1.045 310 Q HN 0.279 nan 8.270 nan 0.000 0.511 311 L N 1.755 122.988 121.223 0.017 0.000 2.391 311 L HA 0.074 4.413 4.340 -0.001 0.000 0.249 311 L C 1.226 178.135 176.870 0.064 0.000 1.308 311 L CA -0.285 54.583 54.840 0.047 0.000 1.209 311 L CB 0.101 42.182 42.059 0.037 0.000 1.401 311 L HN -0.220 nan 8.230 nan 0.000 0.416 312 K N 0.446 120.896 120.400 0.083 0.000 2.062 312 K HA -0.168 4.152 4.320 -0.001 0.000 0.205 312 K C 1.719 178.389 176.600 0.117 0.000 1.051 312 K CA 1.383 57.723 56.287 0.088 0.000 0.941 312 K CB -0.265 32.289 32.500 0.090 0.000 0.719 312 K HN 0.383 nan 8.250 nan 0.000 0.440 313 Y N 1.696 122.018 120.300 0.036 0.000 2.242 313 Y HA -0.169 4.380 4.550 -0.001 0.000 0.291 313 Y C 2.094 178.027 175.900 0.056 0.000 1.137 313 Y CA 0.775 58.903 58.100 0.045 0.000 1.181 313 Y CB -0.096 38.395 38.460 0.051 0.000 0.989 313 Y HN -0.249 nan 8.280 nan 0.000 0.527 314 V N -0.349 119.644 119.914 0.132 0.000 2.343 314 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 314 V C 2.601 178.695 176.094 0.001 0.000 1.051 314 V CA 1.931 64.275 62.300 0.074 0.000 1.036 314 V CB -1.551 30.335 31.823 0.104 0.000 0.654 314 V HN 0.595 nan 8.190 nan 0.000 0.451 315 G N -0.692 108.107 108.800 -0.003 0.000 2.440 315 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.218 315 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.218 315 G C 1.629 176.462 174.900 -0.112 0.000 1.154 315 G CA 1.229 46.314 45.100 -0.026 0.000 0.767 315 G HN 0.448 nan 8.290 nan 0.000 0.552 316 M N -0.177 119.322 119.600 -0.168 0.000 2.175 316 M HA -0.007 4.473 4.480 -0.001 0.000 0.264 316 M C 2.676 178.766 176.300 -0.349 0.000 1.063 316 M CA 0.651 55.790 55.300 -0.269 0.000 1.119 316 M CB -0.186 32.262 32.600 -0.255 0.000 1.377 316 M HN 0.098 nan 8.290 nan 0.000 0.415 317 V N 0.883 120.603 119.914 -0.323 0.000 2.287 317 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 317 V C 2.248 178.358 176.094 0.027 0.000 1.053 317 V CA 1.763 63.988 62.300 -0.125 0.000 1.027 317 V CB -0.600 31.238 31.823 0.026 0.000 0.646 317 V HN 0.462 nan 8.190 nan 0.000 0.447 318 L N -0.090 121.133 121.223 0.001 0.000 2.093 318 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 318 L C 2.429 179.290 176.870 -0.013 0.000 1.085 318 L CA 1.365 56.242 54.840 0.063 0.000 0.755 318 L CB -0.718 41.390 42.059 0.082 0.000 0.904 318 L HN 0.362 nan 8.230 nan 0.000 0.435 319 N N -0.035 118.521 118.700 -0.239 0.000 2.188 319 N HA -0.207 4.532 4.740 -0.001 0.000 0.184 319 N C 1.845 177.007 175.510 -0.580 0.000 1.018 319 N CA 1.149 53.884 53.050 -0.526 0.000 0.858 319 N CB -0.060 37.608 38.487 -1.364 0.000 0.989 319 N HN 0.298 nan 8.380 nan 0.000 0.426 320 E N 0.818 120.733 120.200 -0.474 0.000 2.208 320 E HA 0.093 4.442 4.350 -0.001 0.000 0.193 320 E C 1.691 178.238 176.600 -0.088 0.000 0.988 320 E CA 0.846 57.062 56.400 -0.306 0.000 0.828 320 E CB -0.168 29.163 29.700 -0.615 0.000 0.763 320 E HN 0.275 nan 8.360 nan 0.000 0.478 321 A N 0.499 123.424 122.820 0.174 0.000 1.898 321 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 321 A C 2.203 179.898 177.584 0.185 0.000 1.181 321 A CA 1.229 53.467 52.037 0.336 0.000 0.620 321 A CB -0.666 18.617 19.000 0.471 0.000 0.819 321 A HN 0.343 nan 8.150 nan 0.000 0.442 322 L N -1.128 120.174 121.223 0.132 0.000 2.201 322 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 322 L C 2.752 179.715 176.870 0.155 0.000 1.105 322 L CA 1.336 56.241 54.840 0.107 0.000 0.775 322 L CB -0.427 41.677 42.059 0.075 0.000 0.913 322 L HN 0.456 nan 8.230 nan 0.000 0.440 323 R N 0.591 121.165 120.500 0.123 0.000 2.070 323 R HA -0.157 4.182 4.340 -0.001 0.000 0.232 323 R C 2.339 178.579 176.300 -0.100 0.000 1.138 323 R CA 1.506 57.573 56.100 -0.055 0.000 0.936 323 R CB -0.208 29.884 30.300 -0.346 0.000 0.839 323 R HN 0.263 nan 8.270 nan 0.000 0.429 324 L N -1.263 119.811 121.223 -0.249 0.000 2.027 324 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 324 L C 0.519 176.881 176.870 -0.848 0.000 1.074 324 L CA 1.104 55.627 54.840 -0.527 0.000 0.745 324 L CB -0.117 41.680 42.059 -0.436 0.000 0.898 324 L HN 0.273 nan 8.230 nan 0.000 0.433 325 W N 0.223 121.443 121.300 -0.133 0.000 2.291 325 W HA 0.292 4.951 4.660 -0.001 0.000 0.288 325 W C -2.242 174.108 176.519 -0.282 0.000 0.976 325 W CA -1.916 55.201 57.345 -0.379 0.000 1.744 325 W CB 0.389 29.188 29.460 -1.103 0.000 1.815 325 W HN -0.184 nan 8.180 nan 0.000 0.396 326 P HA -0.027 nan 4.420 nan 0.000 0.266 326 P C 1.105 178.434 177.300 0.049 0.000 1.215 326 P CA 0.718 63.830 63.100 0.019 0.000 0.763 326 P CB 1.177 32.867 31.700 -0.017 0.000 0.806 327 T N 0.333 114.921 114.554 0.057 0.000 3.035 327 T HA 0.037 4.386 4.350 -0.001 0.000 0.268 327 T C 1.020 175.780 174.700 0.100 0.000 1.109 327 T CA 0.469 62.643 62.100 0.124 0.000 1.119 327 T CB -0.110 68.855 68.868 0.161 0.000 0.900 327 T HN 0.439 nan 8.240 nan 0.000 0.503 328 A N 3.198 126.064 122.820 0.076 0.000 2.690 328 A HA 0.572 4.891 4.320 -0.001 0.000 0.342 328 A C -1.413 176.240 177.584 0.115 0.000 1.410 328 A CA -1.635 50.484 52.037 0.135 0.000 0.958 328 A CB 0.777 19.904 19.000 0.212 0.000 1.153 328 A HN 0.250 nan 8.150 nan 0.000 0.497 329 P HA 0.197 nan 4.420 nan 0.000 0.249 329 P C 0.225 177.543 177.300 0.030 0.000 1.229 329 P CA 0.933 64.070 63.100 0.062 0.000 0.788 329 P CB 0.396 32.150 31.700 0.090 0.000 1.072 330 A N 0.069 122.929 122.820 0.068 0.000 2.549 330 A HA 0.688 5.008 4.320 -0.001 0.000 0.297 330 A C -1.261 176.382 177.584 0.098 0.000 1.061 330 A CA -0.643 51.394 52.037 0.000 0.000 0.690 330 A CB 0.995 19.991 19.000 -0.007 0.000 1.287 330 A HN 0.075 nan 8.150 nan 0.000 0.402 331 F N -0.142 119.768 119.950 -0.066 0.000 2.613 331 F HA 0.881 5.408 4.527 -0.001 0.000 0.314 331 F C -0.190 175.532 175.800 -0.130 0.000 1.075 331 F CA -0.900 57.041 58.000 -0.097 0.000 0.945 331 F CB 1.688 40.636 39.000 -0.087 0.000 1.310 331 F HN 0.529 nan 8.300 nan 0.000 0.467 332 S N 2.211 117.921 115.700 0.018 0.000 2.503 332 S HA 0.868 5.337 4.470 -0.001 0.000 0.301 332 S C -1.171 173.433 174.600 0.007 0.000 1.087 332 S CA -0.527 57.623 58.200 -0.084 0.000 1.042 332 S CB 0.956 64.095 63.200 -0.102 0.000 1.043 332 S HN 0.709 nan 8.310 nan 0.000 0.489 333 L N 3.647 124.850 121.223 -0.032 0.000 2.333 333 L HA 0.686 5.025 4.340 -0.001 0.000 0.263 333 L C -1.297 175.649 176.870 0.127 0.000 1.014 333 L CA -1.160 53.693 54.840 0.022 0.000 0.820 333 L CB 1.969 43.983 42.059 -0.074 0.000 1.352 333 L HN 0.823 nan 8.230 nan 0.000 0.421 334 Y N -0.068 120.319 120.300 0.145 0.000 2.512 334 Y HA 0.842 5.391 4.550 -0.001 0.000 0.348 334 Y C -0.348 175.702 175.900 0.249 0.000 0.990 334 Y CA -1.494 56.700 58.100 0.158 0.000 1.033 334 Y CB 1.389 39.916 38.460 0.112 0.000 1.259 334 Y HN 0.575 nan 8.280 nan 0.000 0.461 335 A N 4.103 127.104 122.820 0.303 0.000 2.491 335 A HA 0.238 4.558 4.320 -0.001 0.000 0.261 335 A C 0.678 178.258 177.584 -0.006 0.000 1.101 335 A CA -0.483 51.562 52.037 0.013 0.000 0.772 335 A CB 0.140 19.171 19.000 0.052 0.000 1.043 335 A HN 0.998 nan 8.150 nan 0.000 0.501 336 K N 0.903 121.159 120.400 -0.240 0.000 2.148 336 K HA -0.042 4.278 4.320 -0.001 0.000 0.204 336 K C 0.220 176.787 176.600 -0.055 0.000 1.050 336 K CA 1.120 57.356 56.287 -0.084 0.000 0.942 336 K CB 0.103 32.493 32.500 -0.183 0.000 0.724 336 K HN 0.755 nan 8.250 nan 0.000 0.446 337 E N 0.358 120.474 120.200 -0.139 0.000 2.429 337 E HA 0.149 4.498 4.350 -0.001 0.000 0.276 337 E C -1.363 175.175 176.600 -0.104 0.000 0.953 337 E CA -0.753 55.587 56.400 -0.100 0.000 0.787 337 E CB 1.111 30.748 29.700 -0.105 0.000 1.307 337 E HN -0.048 nan 8.360 nan 0.000 0.458 338 D N 1.098 121.461 120.400 -0.062 0.000 2.583 338 D HA 0.163 4.802 4.640 -0.001 0.000 0.232 338 D C 0.015 176.275 176.300 -0.066 0.000 1.128 338 D CA 1.089 55.062 54.000 -0.045 0.000 0.859 338 D CB 0.566 41.349 40.800 -0.028 0.000 1.169 338 D HN 0.219 nan 8.370 nan 0.000 0.481 339 T N 0.198 114.725 114.554 -0.045 0.000 2.769 339 T HA 0.473 4.822 4.350 -0.001 0.000 0.306 339 T C -1.645 173.073 174.700 0.030 0.000 1.400 339 T CA -0.652 61.422 62.100 -0.042 0.000 1.007 339 T CB 1.144 69.926 68.868 -0.143 0.000 1.392 339 T HN -0.006 nan 8.240 nan 0.000 0.500 340 V N 3.055 122.997 119.914 0.046 0.000 2.444 340 V HA 0.598 4.717 4.120 -0.001 0.000 0.294 340 V C -0.485 175.680 176.094 0.118 0.000 1.022 340 V CA -0.802 61.541 62.300 0.073 0.000 0.850 340 V CB 1.376 33.216 31.823 0.030 0.000 0.992 340 V HN 0.785 nan 8.190 nan 0.000 0.426 341 L N 4.644 125.972 121.223 0.175 0.000 2.276 341 L HA 0.724 5.063 4.340 -0.001 0.000 0.286 341 L C 1.164 178.138 176.870 0.174 0.000 1.061 341 L CA 1.443 56.406 54.840 0.205 0.000 0.807 341 L CB 0.981 43.175 42.059 0.226 0.000 1.177 341 L HN 0.958 nan 8.230 nan 0.000 0.429 342 G N 3.211 112.084 108.800 0.123 0.000 2.187 342 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.261 342 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.261 342 G C 1.024 175.929 174.900 0.007 0.000 1.000 342 G CA 0.598 45.747 45.100 0.082 0.000 0.718 342 G HN 1.943 nan 8.290 nan 0.000 0.519 343 G N -1.237 107.562 108.800 -0.001 0.000 2.166 343 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 343 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 343 G C 0.602 175.431 174.900 -0.119 0.000 0.986 343 G CA 1.537 46.612 45.100 -0.042 0.000 0.683 343 G HN 0.946 nan 8.290 nan 0.000 0.527 344 E N -2.147 117.921 120.200 -0.221 0.000 2.489 344 E HA 0.214 4.563 4.350 -0.001 0.000 0.208 344 E C -0.427 175.828 176.600 -0.575 0.000 0.814 344 E CA -0.049 56.052 56.400 -0.497 0.000 1.348 344 E CB 0.666 29.860 29.700 -0.844 0.000 1.334 344 E HN 0.476 nan 8.360 nan 0.000 0.672 345 Y N 1.747 122.062 120.300 0.024 0.000 2.464 345 Y HA 0.366 4.916 4.550 -0.001 0.000 0.326 345 Y C -2.526 173.394 175.900 0.032 0.000 0.969 345 Y CA -3.356 54.759 58.100 0.025 0.000 1.270 345 Y CB 0.725 39.197 38.460 0.020 0.000 1.103 345 Y HN -0.117 nan 8.280 nan 0.000 0.491 346 P HA 0.174 nan 4.420 nan 0.000 0.271 346 P C -0.713 176.648 177.300 0.103 0.000 1.220 346 P CA 0.167 63.321 63.100 0.089 0.000 0.768 346 P CB 0.810 32.542 31.700 0.052 0.000 0.848 347 L N 2.509 123.788 121.223 0.093 0.000 2.362 347 L HA 0.438 4.777 4.340 -0.001 0.000 0.271 347 L C 0.601 177.503 176.870 0.053 0.000 1.002 347 L CA -0.812 54.081 54.840 0.089 0.000 0.818 347 L CB 1.986 44.132 42.059 0.145 0.000 1.298 347 L HN 0.250 nan 8.230 nan 0.000 0.420 348 E N 1.739 121.966 120.200 0.044 0.000 2.277 348 E HA 0.175 4.524 4.350 -0.001 0.000 0.274 348 E C -0.619 175.999 176.600 0.029 0.000 1.022 348 E CA -0.875 55.539 56.400 0.024 0.000 0.853 348 E CB 1.650 31.359 29.700 0.016 0.000 1.086 348 E HN 0.328 nan 8.360 nan 0.000 0.397 349 K N 0.700 121.106 120.400 0.010 0.000 2.511 349 K HA -0.158 4.161 4.320 -0.001 0.000 0.277 349 K C 0.770 177.396 176.600 0.043 0.000 1.025 349 K CA 1.312 57.611 56.287 0.021 0.000 1.112 349 K CB -0.224 32.274 32.500 -0.005 0.000 0.859 349 K HN 0.800 nan 8.250 nan 0.000 0.485 350 G N 3.141 112.010 108.800 0.115 0.000 2.199 350 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 350 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 350 G C -0.321 174.641 174.900 0.105 0.000 0.982 350 G CA 0.194 45.352 45.100 0.096 0.000 0.632 350 G HN 0.750 nan 8.290 nan 0.000 0.529 351 D N 1.691 122.153 120.400 0.103 0.000 2.472 351 D HA 0.413 5.053 4.640 -0.001 0.000 0.237 351 D C 0.762 177.130 176.300 0.113 0.000 1.141 351 D CA 0.600 54.650 54.000 0.084 0.000 0.875 351 D CB 0.576 41.421 40.800 0.076 0.000 1.192 351 D HN 0.587 nan 8.370 nan 0.000 0.450 352 E N 1.044 121.271 120.200 0.044 0.000 2.204 352 E HA 0.553 4.903 4.350 -0.001 0.000 0.276 352 E C -0.436 176.105 176.600 -0.099 0.000 0.974 352 E CA -0.668 55.739 56.400 0.011 0.000 0.815 352 E CB 1.523 31.213 29.700 -0.016 0.000 1.119 352 E HN 0.243 nan 8.360 nan 0.000 0.393 353 L N 2.695 123.827 121.223 -0.152 0.000 2.381 353 L HA 0.535 4.874 4.340 -0.001 0.000 0.268 353 L C -0.499 176.154 176.870 -0.362 0.000 0.997 353 L CA -0.762 53.902 54.840 -0.293 0.000 0.818 353 L CB 1.559 43.413 42.059 -0.343 0.000 1.310 353 L HN 0.409 nan 8.230 nan 0.000 0.416 354 M N 2.900 122.200 119.600 -0.500 0.000 2.243 354 M HA 0.399 4.878 4.480 -0.001 0.000 0.324 354 M C -0.883 175.140 176.300 -0.462 0.000 1.031 354 M CA -0.797 54.205 55.300 -0.497 0.000 0.949 354 M CB 2.443 34.667 32.600 -0.627 0.000 1.615 354 M HN 0.198 nan 8.290 nan 0.000 0.430 355 V N 4.662 124.223 119.914 -0.588 0.000 2.389 355 V HA 0.133 4.253 4.120 -0.001 0.000 0.264 355 V C -0.076 175.775 176.094 -0.405 0.000 1.049 355 V CA -0.559 61.375 62.300 -0.610 0.000 0.932 355 V CB 1.010 32.163 31.823 -1.117 0.000 1.011 355 V HN 0.587 nan 8.190 nan 0.000 0.475 356 L N 7.043 128.139 121.223 -0.212 0.000 2.375 356 L HA 0.365 4.704 4.340 -0.001 0.000 0.276 356 L C 1.066 177.836 176.870 -0.165 0.000 1.162 356 L CA 0.665 55.437 54.840 -0.114 0.000 0.991 356 L CB -0.070 41.972 42.059 -0.030 0.000 1.315 356 L HN 0.575 nan 8.230 nan 0.000 0.431 357 I N 4.494 124.938 120.570 -0.209 0.000 2.226 357 I HA -0.152 4.018 4.170 -0.001 0.000 0.245 357 I C -0.552 175.297 176.117 -0.447 0.000 1.100 357 I CA 0.930 62.023 61.300 -0.344 0.000 1.374 357 I CB -1.200 36.621 38.000 -0.298 0.000 1.057 357 I HN 0.492 nan 8.210 nan 0.000 0.413 358 P HA -0.166 nan 4.420 nan 0.000 0.220 358 P C 1.530 178.707 177.300 -0.204 0.000 1.148 358 P CA 1.178 64.121 63.100 -0.261 0.000 0.803 358 P CB 0.065 31.641 31.700 -0.208 0.000 0.782 359 Q N -0.433 119.287 119.800 -0.133 0.000 2.096 359 Q HA -0.077 4.262 4.340 -0.001 0.000 0.197 359 Q C 1.948 177.940 176.000 -0.012 0.000 0.964 359 Q CA 0.904 56.671 55.803 -0.060 0.000 0.838 359 Q CB -1.319 27.409 28.738 -0.017 0.000 0.906 359 Q HN 0.055 nan 8.270 nan 0.000 0.444 360 L N 0.225 121.428 121.223 -0.033 0.000 2.021 360 L HA -0.240 4.100 4.340 -0.001 0.000 0.215 360 L C 1.595 178.623 176.870 0.264 0.000 1.074 360 L CA 2.160 57.046 54.840 0.077 0.000 0.760 360 L CB -0.678 41.394 42.059 0.021 0.000 0.889 360 L HN 0.448 nan 8.230 nan 0.000 0.433 361 H N -1.294 117.817 119.070 0.069 0.000 2.563 361 H HA 0.059 4.615 4.556 -0.001 0.000 0.272 361 H C 1.032 176.199 175.328 -0.269 0.000 1.005 361 H CA 0.137 56.158 56.048 -0.044 0.000 1.171 361 H CB 0.129 29.808 29.762 -0.139 0.000 1.351 361 H HN 0.362 nan 8.280 nan 0.000 0.602 362 R N 0.536 121.051 120.500 0.025 0.000 2.577 362 R HA 0.015 4.354 4.340 -0.001 0.000 0.344 362 R C -0.336 176.046 176.300 0.136 0.000 1.037 362 R CA -0.221 55.873 56.100 -0.010 0.000 1.102 362 R CB 0.625 30.886 30.300 -0.065 0.000 1.313 362 R HN 0.111 nan 8.270 nan 0.000 0.561 363 D N 1.786 122.357 120.400 0.285 0.000 2.349 363 D HA -0.026 4.613 4.640 -0.001 0.000 0.266 363 D C 0.469 176.926 176.300 0.262 0.000 1.293 363 D CA 0.483 54.634 54.000 0.251 0.000 0.926 363 D CB 0.839 41.785 40.800 0.242 0.000 1.090 363 D HN 0.047 nan 8.370 nan 0.000 0.502 364 K N 1.238 121.730 120.400 0.152 0.000 2.209 364 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 364 K C 1.961 178.602 176.600 0.069 0.000 1.048 364 K CA 1.378 57.735 56.287 0.117 0.000 0.940 364 K CB 0.026 32.569 32.500 0.073 0.000 0.729 364 K HN 0.513 nan 8.250 nan 0.000 0.451 365 T N -0.759 113.822 114.554 0.046 0.000 2.962 365 T HA -0.042 4.307 4.350 -0.001 0.000 0.270 365 T C 1.684 176.348 174.700 -0.060 0.000 1.088 365 T CA 0.699 62.799 62.100 -0.000 0.000 1.127 365 T CB -0.028 68.843 68.868 0.005 0.000 0.883 365 T HN -0.042 nan 8.240 nan 0.000 0.493 366 I N -1.188 119.323 120.570 -0.098 0.000 2.685 366 I HA 0.244 4.414 4.170 -0.001 0.000 0.251 366 I C 1.732 177.587 176.117 -0.438 0.000 1.102 366 I CA 0.418 61.513 61.300 -0.343 0.000 1.442 366 I CB -1.023 36.654 38.000 -0.538 0.000 1.194 366 I HN 0.328 nan 8.210 nan 0.000 0.448 367 W N 1.595 122.858 121.300 -0.061 0.000 3.077 367 W HA 0.439 5.098 4.660 -0.001 0.000 0.266 367 W C 1.324 177.790 176.519 -0.088 0.000 1.300 367 W CA 0.912 58.197 57.345 -0.101 0.000 1.586 367 W CB -0.007 29.391 29.460 -0.104 0.000 1.103 367 W HN 0.274 nan 8.180 nan 0.000 0.652 368 G N 0.827 109.689 108.800 0.103 0.000 2.685 368 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.387 368 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.387 368 G C 0.300 175.242 174.900 0.070 0.000 1.324 368 G CA 0.015 45.150 45.100 0.057 0.000 0.878 368 G HN 0.180 nan 8.290 nan 0.000 0.527 369 D N -0.398 120.028 120.400 0.042 0.000 2.224 369 D HA 0.113 4.752 4.640 -0.001 0.000 0.205 369 D C 1.710 178.030 176.300 0.033 0.000 0.965 369 D CA 1.829 55.851 54.000 0.037 0.000 0.852 369 D CB -0.375 40.440 40.800 0.026 0.000 0.947 369 D HN 1.040 nan 8.370 nan 0.000 0.494 370 D N 0.649 121.067 120.400 0.029 0.000 2.663 370 D HA 0.003 4.643 4.640 -0.001 0.000 0.243 370 D C 1.856 178.154 176.300 -0.003 0.000 1.218 370 D CA 0.598 54.608 54.000 0.017 0.000 0.846 370 D CB -0.299 40.508 40.800 0.013 0.000 1.014 370 D HN 0.474 nan 8.370 nan 0.000 0.476 371 V N -2.269 117.643 119.914 -0.004 0.000 2.720 371 V HA -0.176 3.944 4.120 -0.001 0.000 0.256 371 V C 1.697 177.729 176.094 -0.104 0.000 1.082 371 V CA 1.197 63.462 62.300 -0.060 0.000 1.101 371 V CB -0.452 31.347 31.823 -0.039 0.000 0.693 371 V HN 0.050 nan 8.190 nan 0.000 0.479 372 E N 0.087 120.261 120.200 -0.044 0.000 2.435 372 E HA 0.080 4.429 4.350 -0.001 0.000 0.195 372 E C 0.614 177.226 176.600 0.019 0.000 1.029 372 E CA 0.109 56.500 56.400 -0.015 0.000 0.865 372 E CB -0.040 29.681 29.700 0.035 0.000 0.833 372 E HN 0.688 nan 8.360 nan 0.000 0.510 373 E N 0.474 120.676 120.200 0.003 0.000 2.338 373 E HA 0.055 4.404 4.350 -0.001 0.000 0.272 373 E C -0.474 176.120 176.600 -0.009 0.000 1.029 373 E CA -0.393 56.028 56.400 0.035 0.000 0.872 373 E CB 0.343 30.060 29.700 0.028 0.000 1.015 373 E HN -0.040 nan 8.360 nan 0.000 0.417 374 F N 3.401 123.284 119.950 -0.113 0.000 2.405 374 F HA 0.179 4.705 4.527 -0.001 0.000 0.358 374 F C 0.442 176.184 175.800 -0.097 0.000 1.151 374 F CA -0.191 57.677 58.000 -0.220 0.000 1.161 374 F CB 0.243 39.085 39.000 -0.264 0.000 1.245 374 F HN 0.173 nan 8.300 nan 0.000 0.545 375 R N 7.732 127.938 120.500 -0.491 0.000 2.487 375 R HA 0.325 4.664 4.340 -0.001 0.000 0.288 375 R C -2.285 173.778 176.300 -0.395 0.000 1.394 375 R CA -1.684 54.227 56.100 -0.315 0.000 1.155 375 R CB 1.011 31.226 30.300 -0.141 0.000 1.156 375 R HN 0.286 nan 8.270 nan 0.000 0.553 376 P HA -0.131 nan 4.420 nan 0.000 0.219 376 P C 0.222 177.447 177.300 -0.125 0.000 1.146 376 P CA 0.977 63.843 63.100 -0.389 0.000 0.808 376 P CB 0.403 31.739 31.700 -0.607 0.000 0.779 377 E N -0.492 119.681 120.200 -0.046 0.000 2.267 377 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 377 E C 1.861 178.440 176.600 -0.035 0.000 0.998 377 E CA 0.747 57.163 56.400 0.027 0.000 0.830 377 E CB -0.632 29.103 29.700 0.058 0.000 0.751 377 E HN 0.258 nan 8.360 nan 0.000 0.491 378 R N -0.667 119.767 120.500 -0.110 0.000 2.170 378 R HA -0.150 4.189 4.340 -0.001 0.000 0.242 378 R C 0.823 176.891 176.300 -0.386 0.000 1.145 378 R CA 1.096 57.048 56.100 -0.247 0.000 0.984 378 R CB -0.245 29.830 30.300 -0.374 0.000 0.869 378 R HN 0.227 nan 8.270 nan 0.000 0.455 379 F N 0.106 119.987 119.950 -0.115 0.000 2.641 379 F HA 0.168 4.694 4.527 -0.001 0.000 0.302 379 F C 1.486 177.245 175.800 -0.068 0.000 1.098 379 F CA -0.233 57.698 58.000 -0.116 0.000 1.318 379 F CB 0.295 39.181 39.000 -0.189 0.000 1.035 379 F HN -0.058 nan 8.300 nan 0.000 0.551 380 E N 0.363 120.602 120.200 0.064 0.000 2.085 380 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 380 E C 0.718 177.345 176.600 0.045 0.000 0.994 380 E CA 1.038 57.475 56.400 0.061 0.000 0.801 380 E CB -0.057 29.669 29.700 0.044 0.000 0.743 380 E HN 0.084 nan 8.360 nan 0.000 0.453 381 N N -0.184 118.523 118.700 0.012 0.000 2.776 381 N HA 0.116 4.856 4.740 -0.001 0.000 0.245 381 N C -2.348 173.160 175.510 -0.004 0.000 1.121 381 N CA -2.034 51.019 53.050 0.004 0.000 0.852 381 N CB 1.127 39.604 38.487 -0.016 0.000 1.142 381 N HN -0.228 nan 8.380 nan 0.000 0.514 382 P HA -0.123 nan 4.420 nan 0.000 0.218 382 P C 1.282 178.598 177.300 0.026 0.000 1.148 382 P CA 1.035 64.177 63.100 0.070 0.000 0.822 382 P CB 0.247 32.028 31.700 0.135 0.000 0.784 383 S N -0.611 115.098 115.700 0.015 0.000 2.442 383 S HA -0.067 4.402 4.470 -0.001 0.000 0.236 383 S C 1.935 176.516 174.600 -0.033 0.000 1.007 383 S CA 1.002 59.202 58.200 -0.000 0.000 0.965 383 S CB -1.095 62.108 63.200 0.004 0.000 0.773 383 S HN 0.126 nan 8.310 nan 0.000 0.504 384 A N 0.909 123.695 122.820 -0.056 0.000 2.123 384 A HA 0.414 4.733 4.320 -0.001 0.000 0.214 384 A C 0.921 178.421 177.584 -0.140 0.000 1.152 384 A CA -0.066 51.918 52.037 -0.088 0.000 0.728 384 A CB -0.482 18.464 19.000 -0.090 0.000 0.814 384 A HN 0.606 nan 8.150 nan 0.000 0.464 385 I N 1.756 122.229 120.570 -0.162 0.000 2.471 385 I HA 0.151 4.320 4.170 -0.001 0.000 0.286 385 I C -2.120 173.890 176.117 -0.178 0.000 1.079 385 I CA -1.855 59.291 61.300 -0.257 0.000 1.398 385 I CB 0.771 38.600 38.000 -0.285 0.000 1.403 385 I HN 0.065 nan 8.210 nan 0.000 0.530 386 P HA -0.019 nan 4.420 nan 0.000 0.267 386 P C -0.914 176.337 177.300 -0.082 0.000 1.200 386 P CA -0.373 62.649 63.100 -0.129 0.000 0.772 386 P CB 0.343 31.961 31.700 -0.137 0.000 0.855 387 Q N 2.514 122.263 119.800 -0.085 0.000 2.392 387 Q HA 0.022 4.361 4.340 -0.001 0.000 0.262 387 Q C -0.144 175.788 176.000 -0.113 0.000 1.003 387 Q CA -0.145 55.558 55.803 -0.168 0.000 0.888 387 Q CB 0.159 28.714 28.738 -0.304 0.000 1.260 387 Q HN 0.506 nan 8.270 nan 0.000 0.435 388 H N 0.137 119.284 119.070 0.130 0.000 3.641 388 H HA -0.242 4.313 4.556 -0.001 0.000 0.193 388 H C 0.848 176.295 175.328 0.199 0.000 1.013 388 H CA 1.157 57.299 56.048 0.156 0.000 1.212 388 H CB -1.807 28.024 29.762 0.115 0.000 1.089 388 H HN 0.767 nan 8.280 nan 0.000 0.339 389 A N 0.183 123.166 122.820 0.271 0.000 1.970 389 A HA 0.126 4.445 4.320 -0.001 0.000 0.216 389 A C 0.764 178.729 177.584 0.635 0.000 1.170 389 A CA 0.965 53.189 52.037 0.312 0.000 0.645 389 A CB 0.107 19.113 19.000 0.010 0.000 0.816 389 A HN 0.173 nan 8.150 nan 0.000 0.447 390 F N 0.462 120.657 119.950 0.408 0.000 2.434 390 F HA 0.505 5.031 4.527 -0.001 0.000 0.355 390 F C -0.083 175.989 175.800 0.453 0.000 1.115 390 F CA -1.112 57.152 58.000 0.441 0.000 1.010 390 F CB 1.264 40.523 39.000 0.433 0.000 1.234 390 F HN -0.099 nan 8.300 nan 0.000 0.439 391 K N 7.313 127.908 120.400 0.325 0.000 3.239 391 K HA 0.203 4.522 4.320 -0.001 0.000 0.204 391 K C -2.174 174.426 176.600 -0.001 0.000 1.126 391 K CA -1.119 55.263 56.287 0.159 0.000 0.948 391 K CB 0.851 33.538 32.500 0.311 0.000 0.818 391 K HN 0.340 nan 8.250 nan 0.000 0.480 392 P HA -0.080 nan 4.420 nan 0.000 0.226 392 P C 0.298 177.287 177.300 -0.518 0.000 1.153 392 P CA 0.805 63.663 63.100 -0.403 0.000 0.777 392 P CB 0.061 31.346 31.700 -0.690 0.000 0.794 393 F N -0.153 119.756 119.950 -0.068 0.000 2.708 393 F HA 0.444 4.971 4.527 -0.001 0.000 0.300 393 F C 1.756 177.491 175.800 -0.108 0.000 1.118 393 F CA 0.333 58.315 58.000 -0.031 0.000 1.307 393 F CB -0.145 38.850 39.000 -0.008 0.000 0.986 393 F HN 0.033 nan 8.300 nan 0.000 0.522 394 G N 1.584 110.309 108.800 -0.125 0.000 2.562 394 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.250 394 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.250 394 G C -0.808 173.854 174.900 -0.396 0.000 1.269 394 G CA -0.191 44.538 45.100 -0.618 0.000 0.919 394 G HN 0.501 nan 8.290 nan 0.000 0.574 395 N N -0.123 118.302 118.700 -0.458 0.000 2.287 395 N HA 0.668 5.407 4.740 -0.001 0.000 0.289 395 N C 0.591 176.053 175.510 -0.079 0.000 1.066 395 N CA 1.631 54.574 53.050 -0.177 0.000 0.841 395 N CB 1.493 39.894 38.487 -0.145 0.000 1.599 395 N HN 2.430 nan 8.380 nan 0.000 0.476 396 G N 2.223 111.039 108.800 0.026 0.000 2.547 396 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.271 396 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.271 396 G C 0.636 175.571 174.900 0.058 0.000 1.209 396 G CA 0.670 45.800 45.100 0.049 0.000 0.959 396 G HN 0.847 nan 8.290 nan 0.000 0.563 397 Q N -0.213 119.617 119.800 0.051 0.000 2.364 397 Q HA 0.074 4.414 4.340 -0.001 0.000 0.207 397 Q C 1.823 177.894 176.000 0.118 0.000 0.970 397 Q CA 1.349 57.210 55.803 0.096 0.000 0.888 397 Q CB 0.060 28.856 28.738 0.096 0.000 0.951 397 Q HN 0.424 nan 8.270 nan 0.000 0.469 398 R N 0.734 121.228 120.500 -0.009 0.000 2.426 398 R HA 0.392 4.731 4.340 -0.001 0.000 0.263 398 R C 0.132 176.416 176.300 -0.026 0.000 0.961 398 R CA 0.369 56.447 56.100 -0.036 0.000 1.086 398 R CB -0.067 30.110 30.300 -0.205 0.000 1.186 398 R HN 0.330 nan 8.270 nan 0.000 0.537 399 A N 0.356 123.188 122.820 0.019 0.000 2.327 399 A HA 0.079 4.398 4.320 -0.001 0.000 0.255 399 A C 0.210 177.844 177.584 0.084 0.000 1.099 399 A CA -0.412 51.634 52.037 0.016 0.000 0.801 399 A CB 0.362 19.392 19.000 0.049 0.000 1.062 399 A HN 0.439 nan 8.150 nan 0.000 0.496 400 C N 1.893 121.270 119.300 0.128 0.000 2.662 400 C HA 0.100 4.560 4.460 -0.001 0.000 0.402 400 C C 1.752 176.752 174.990 0.016 0.000 1.397 400 C CA 0.121 59.231 59.018 0.153 0.000 1.575 400 C CB -2.278 25.682 27.740 0.366 0.000 2.406 400 C HN 0.735 nan 8.230 nan 0.000 0.609 401 I N 4.572 125.100 120.570 -0.070 0.000 2.614 401 I HA 0.014 4.183 4.170 -0.001 0.000 0.258 401 I C 2.072 177.868 176.117 -0.535 0.000 1.189 401 I CA 1.651 62.792 61.300 -0.265 0.000 1.462 401 I CB -0.026 37.764 38.000 -0.350 0.000 1.092 401 I HN 0.918 nan 8.210 nan 0.000 0.442 402 G N -0.258 108.274 108.800 -0.446 0.000 3.088 402 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.212 402 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.212 402 G C 1.279 176.169 174.900 -0.016 0.000 1.173 402 G CA 0.021 44.929 45.100 -0.320 0.000 0.779 402 G HN 0.455 nan 8.290 nan 0.000 0.540 403 Q N -0.061 119.650 119.800 -0.149 0.000 2.077 403 Q HA -0.248 4.091 4.340 -0.001 0.000 0.206 403 Q C 2.398 178.266 176.000 -0.220 0.000 0.989 403 Q CA 1.920 57.436 55.803 -0.478 0.000 0.853 403 Q CB -0.035 28.193 28.738 -0.851 0.000 0.907 403 Q HN 0.426 nan 8.270 nan 0.000 0.418 404 Q N -0.273 119.510 119.800 -0.028 0.000 2.079 404 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 404 Q C 1.648 177.781 176.000 0.221 0.000 0.974 404 Q CA 1.678 57.537 55.803 0.094 0.000 0.840 404 Q CB -0.411 28.407 28.738 0.134 0.000 0.898 404 Q HN 0.455 nan 8.270 nan 0.000 0.430 405 F N 0.637 120.684 119.950 0.163 0.000 2.069 405 F HA -0.274 4.252 4.527 -0.001 0.000 0.298 405 F C 2.066 177.969 175.800 0.173 0.000 1.113 405 F CA 1.532 59.647 58.000 0.192 0.000 1.214 405 F CB -0.396 38.726 39.000 0.203 0.000 0.978 405 F HN 0.097 nan 8.300 nan 0.000 0.474 406 A N 0.430 123.510 122.820 0.434 0.000 1.883 406 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 406 A C 2.226 179.947 177.584 0.229 0.000 1.186 406 A CA 1.951 54.194 52.037 0.342 0.000 0.624 406 A CB -1.222 17.994 19.000 0.360 0.000 0.822 406 A HN 0.507 nan 8.150 nan 0.000 0.444 407 L N -1.911 119.425 121.223 0.189 0.000 2.156 407 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 407 L C 2.579 179.517 176.870 0.114 0.000 1.095 407 L CA 1.509 56.440 54.840 0.153 0.000 0.770 407 L CB -0.577 41.550 42.059 0.114 0.000 0.914 407 L HN 0.624 nan 8.230 nan 0.000 0.439 408 H N 0.229 119.318 119.070 0.033 0.000 2.326 408 H HA -0.211 4.345 4.556 -0.001 0.000 0.301 408 H C 2.172 177.486 175.328 -0.023 0.000 1.081 408 H CA 1.972 58.022 56.048 0.002 0.000 1.334 408 H CB 0.253 30.024 29.762 0.015 0.000 1.385 408 H HN 0.264 nan 8.280 nan 0.000 0.504 409 E N 0.505 120.685 120.200 -0.034 0.000 2.023 409 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 409 E C 2.270 178.853 176.600 -0.029 0.000 1.003 409 E CA 1.805 58.160 56.400 -0.075 0.000 0.809 409 E CB -0.703 28.970 29.700 -0.046 0.000 0.755 409 E HN 0.517 nan 8.360 nan 0.000 0.449 410 A N -0.409 122.436 122.820 0.041 0.000 1.933 410 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 410 A C 2.448 180.054 177.584 0.037 0.000 1.175 410 A CA 2.071 54.149 52.037 0.069 0.000 0.628 410 A CB -1.007 18.067 19.000 0.125 0.000 0.814 410 A HN 0.421 nan 8.150 nan 0.000 0.444 411 T N 0.179 114.730 114.554 -0.006 0.000 2.737 411 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 411 T C 1.860 176.525 174.700 -0.058 0.000 1.038 411 T CA 1.387 63.472 62.100 -0.026 0.000 1.144 411 T CB -0.448 68.391 68.868 -0.049 0.000 0.866 411 T HN 0.356 nan 8.240 nan 0.000 0.434 412 L N 1.603 122.732 121.223 -0.157 0.000 1.971 412 L HA -0.110 4.229 4.340 -0.001 0.000 0.215 412 L C 2.421 179.269 176.870 -0.036 0.000 1.072 412 L CA 1.785 56.545 54.840 -0.134 0.000 0.758 412 L CB -0.884 41.037 42.059 -0.230 0.000 0.889 412 L HN 0.085 nan 8.230 nan 0.000 0.433 413 V N -0.652 119.248 119.914 -0.023 0.000 2.307 413 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 413 V C 2.492 178.629 176.094 0.072 0.000 1.045 413 V CA 1.686 63.994 62.300 0.013 0.000 1.024 413 V CB -0.717 31.111 31.823 0.010 0.000 0.651 413 V HN 0.521 nan 8.190 nan 0.000 0.449 414 L N 1.350 122.624 121.223 0.085 0.000 2.046 414 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 414 L C 2.343 179.306 176.870 0.155 0.000 1.077 414 L CA 2.357 57.274 54.840 0.128 0.000 0.747 414 L CB -1.363 40.768 42.059 0.120 0.000 0.896 414 L HN 0.285 nan 8.230 nan 0.000 0.432 415 G N -0.767 108.101 108.800 0.115 0.000 2.446 415 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.217 415 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.217 415 G C 1.565 176.554 174.900 0.149 0.000 1.168 415 G CA 1.166 46.336 45.100 0.117 0.000 0.771 415 G HN 0.414 nan 8.290 nan 0.000 0.551 416 M N -0.305 119.387 119.600 0.154 0.000 2.117 416 M HA 0.037 4.517 4.480 -0.001 0.000 0.262 416 M C 2.748 179.267 176.300 0.366 0.000 1.065 416 M CA 1.341 56.782 55.300 0.236 0.000 1.114 416 M CB -0.310 32.386 32.600 0.160 0.000 1.361 416 M HN 0.205 nan 8.290 nan 0.000 0.408 417 M N -0.003 119.821 119.600 0.373 0.000 2.080 417 M HA -0.212 4.267 4.480 -0.001 0.000 0.260 417 M C 2.042 178.762 176.300 0.700 0.000 1.068 417 M CA 1.654 57.345 55.300 0.652 0.000 1.109 417 M CB -0.448 32.503 32.600 0.585 0.000 1.342 417 M HN 0.259 nan 8.290 nan 0.000 0.405 418 L N -0.369 121.131 121.223 0.462 0.000 2.141 418 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 418 L C 2.537 179.537 176.870 0.217 0.000 1.094 418 L CA 1.065 56.133 54.840 0.380 0.000 0.763 418 L CB -0.650 41.572 42.059 0.271 0.000 0.908 418 L HN 0.321 nan 8.230 nan 0.000 0.437 419 K N -0.744 119.729 120.400 0.122 0.000 2.103 419 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 419 K C 1.956 178.404 176.600 -0.253 0.000 1.052 419 K CA 1.127 57.361 56.287 -0.088 0.000 0.945 419 K CB 0.076 32.471 32.500 -0.176 0.000 0.722 419 K HN 0.408 nan 8.250 nan 0.000 0.443 420 H N -1.627 117.387 119.070 -0.093 0.000 2.595 420 H HA 0.136 4.691 4.556 -0.002 0.000 0.265 420 H C -0.280 174.564 175.328 -0.806 0.000 0.953 420 H CA 0.446 56.201 56.048 -0.488 0.000 1.197 420 H CB 0.470 29.817 29.762 -0.692 0.000 1.438 420 H HN -0.001 nan 8.280 nan 0.000 0.531 421 F N 0.311 120.283 119.950 0.037 0.000 2.613 421 F HA 0.286 4.812 4.527 -0.002 0.000 0.310 421 F C -0.156 175.461 175.800 -0.305 0.000 1.085 421 F CA -1.156 56.704 58.000 -0.234 0.000 0.945 421 F CB 1.756 40.408 39.000 -0.580 0.000 1.298 421 F HN -0.242 nan 8.300 nan 0.000 0.455 422 D N 1.411 121.733 120.400 -0.130 0.000 2.168 422 D HA 0.378 5.018 4.640 -0.001 0.000 0.246 422 D C -1.081 175.048 176.300 -0.285 0.000 1.050 422 D CA 0.003 53.944 54.000 -0.097 0.000 0.857 422 D CB 1.713 42.503 40.800 -0.016 0.000 1.169 422 D HN 0.146 nan 8.370 nan 0.000 0.453 423 F N 0.873 120.875 119.950 0.088 0.000 2.450 423 F HA 0.267 4.794 4.527 -0.000 0.000 0.332 423 F C 0.844 176.657 175.800 0.021 0.000 1.093 423 F CA -0.694 57.323 58.000 0.027 0.000 1.003 423 F CB 1.727 40.748 39.000 0.036 0.000 1.151 423 F HN 0.105 nan 8.300 nan 0.000 0.474 424 E N 1.632 121.934 120.200 0.170 0.000 2.199 424 E HA 0.107 4.456 4.350 -0.001 0.000 0.265 424 E C -1.445 175.260 176.600 0.176 0.000 0.882 424 E CA -0.688 55.790 56.400 0.131 0.000 0.759 424 E CB 1.317 31.058 29.700 0.069 0.000 1.148 424 E HN 0.539 nan 8.360 nan 0.000 0.412 425 D N 3.616 124.107 120.400 0.151 0.000 2.600 425 D HA -0.059 4.580 4.640 -0.001 0.000 0.226 425 D C 1.181 177.535 176.300 0.090 0.000 1.119 425 D CA 0.075 54.158 54.000 0.138 0.000 1.051 425 D CB -0.057 40.812 40.800 0.115 0.000 1.106 425 D HN 0.544 nan 8.370 nan 0.000 0.491 426 H N 0.500 119.570 119.070 0.001 0.000 2.521 426 H HA -0.076 4.480 4.556 -0.000 0.000 0.286 426 H C 0.963 176.282 175.328 -0.015 0.000 1.034 426 H CA 1.466 57.503 56.048 -0.018 0.000 1.278 426 H CB -0.524 29.209 29.762 -0.048 0.000 1.386 426 H HN 0.306 nan 8.280 nan 0.000 0.567 427 T N -2.794 111.496 114.554 -0.439 0.000 3.054 427 T HA 0.054 4.403 4.350 -0.001 0.000 0.255 427 T C 0.550 175.195 174.700 -0.091 0.000 1.035 427 T CA 0.029 61.957 62.100 -0.286 0.000 0.941 427 T CB -0.459 68.194 68.868 -0.358 0.000 1.026 427 T HN 0.291 nan 8.240 nan 0.000 0.533 428 N N 1.464 120.144 118.700 -0.033 0.000 2.688 428 N HA -0.233 4.506 4.740 -0.001 0.000 0.258 428 N C -0.519 175.019 175.510 0.046 0.000 1.016 428 N CA 0.175 53.234 53.050 0.015 0.000 0.747 428 N CB -2.292 36.190 38.487 -0.009 0.000 0.895 428 N HN 0.793 nan 8.380 nan 0.000 0.543 429 Y N 0.730 121.026 120.300 -0.006 0.000 2.881 429 Y HA 0.002 4.551 4.550 -0.001 0.000 0.335 429 Y C 0.785 176.712 175.900 0.045 0.000 1.263 429 Y CA 0.369 58.491 58.100 0.037 0.000 1.572 429 Y CB 0.362 38.934 38.460 0.188 0.000 1.237 429 Y HN 0.345 nan 8.280 nan 0.000 0.568 430 E N 7.114 126.917 120.200 -0.661 0.000 2.089 430 E HA 0.224 4.574 4.350 -0.001 0.000 0.284 430 E C -1.023 174.921 176.600 -1.092 0.000 1.023 430 E CA -1.039 54.988 56.400 -0.622 0.000 0.819 430 E CB 0.457 29.956 29.700 -0.334 0.000 1.076 430 E HN 0.737 nan 8.360 nan 0.000 0.396 431 L N 5.062 125.801 121.223 -0.807 0.000 2.667 431 L HA -0.011 4.328 4.340 -0.001 0.000 0.278 431 L C -0.719 175.862 176.870 -0.483 0.000 1.217 431 L CA 1.197 55.604 54.840 -0.721 0.000 0.935 431 L CB 0.374 42.095 42.059 -0.564 0.000 1.193 431 L HN 0.551 nan 8.230 nan 0.000 0.493 432 D N 5.679 125.869 120.400 -0.351 0.000 2.421 432 D HA 0.261 4.901 4.640 -0.001 0.000 0.254 432 D C -0.717 175.462 176.300 -0.201 0.000 1.238 432 D CA -0.266 53.602 54.000 -0.220 0.000 0.919 432 D CB 0.450 41.169 40.800 -0.136 0.000 1.152 432 D HN 0.453 nan 8.370 nan 0.000 0.552 433 I N 3.376 123.791 120.570 -0.260 0.000 2.301 433 I HA 0.164 4.334 4.170 -0.001 0.000 0.292 433 I C 0.800 176.823 176.117 -0.157 0.000 1.046 433 I CA -0.453 60.693 61.300 -0.258 0.000 1.282 433 I CB 0.765 38.484 38.000 -0.468 0.000 1.409 433 I HN 0.082 nan 8.210 nan 0.000 0.484 434 K N 7.212 127.547 120.400 -0.108 0.000 2.276 434 K HA 0.284 4.603 4.320 -0.001 0.000 0.283 434 K C -0.534 176.047 176.600 -0.032 0.000 1.044 434 K CA -0.376 55.874 56.287 -0.062 0.000 0.944 434 K CB 0.731 33.202 32.500 -0.049 0.000 1.012 434 K HN 0.517 nan 8.250 nan 0.000 0.472 435 E N 3.206 123.395 120.200 -0.019 0.000 2.133 435 E HA 0.135 4.484 4.350 -0.001 0.000 0.274 435 E C -0.187 176.426 176.600 0.021 0.000 0.930 435 E CA -0.523 55.882 56.400 0.008 0.000 0.770 435 E CB 1.809 31.512 29.700 0.005 0.000 1.104 435 E HN 0.815 nan 8.360 nan 0.000 0.403 436 T N -0.455 114.123 114.554 0.040 0.000 2.061 436 T HA 0.124 4.474 4.350 -0.001 0.000 0.190 436 T C 0.951 175.699 174.700 0.080 0.000 0.781 436 T CA -0.614 61.518 62.100 0.055 0.000 1.192 436 T CB -0.168 68.733 68.868 0.054 0.000 2.891 436 T HN 0.242 nan 8.240 nan 0.000 0.450 437 L N 2.363 123.649 121.223 0.105 0.000 2.362 437 L HA 0.280 4.620 4.340 -0.001 0.000 0.219 437 L C 0.859 177.807 176.870 0.131 0.000 1.134 437 L CA 1.481 56.404 54.840 0.139 0.000 0.807 437 L CB -0.936 41.234 42.059 0.185 0.000 0.927 437 L HN 1.045 nan 8.230 nan 0.000 0.447 438 T N -4.188 110.422 114.554 0.095 0.000 2.778 438 T HA 0.536 4.886 4.350 -0.001 0.000 0.293 438 T C -0.537 174.218 174.700 0.091 0.000 1.144 438 T CA -0.907 61.248 62.100 0.091 0.000 1.010 438 T CB 1.220 70.117 68.868 0.049 0.000 1.325 438 T HN -0.077 nan 8.240 nan 0.000 0.515 439 L N 1.014 122.320 121.223 0.137 0.000 2.331 439 L HA 0.790 5.130 4.340 -0.001 0.000 0.275 439 L C -0.301 176.714 176.870 0.241 0.000 1.022 439 L CA -1.032 53.923 54.840 0.191 0.000 0.812 439 L CB 1.705 43.916 42.059 0.253 0.000 1.257 439 L HN 0.949 nan 8.230 nan 0.000 0.435 440 K N 1.452 121.898 120.400 0.075 0.000 2.562 440 K HA 0.508 4.827 4.320 -0.001 0.000 0.267 440 K C -3.010 173.302 176.600 -0.480 0.000 0.938 440 K CA -1.736 54.393 56.287 -0.262 0.000 0.840 440 K CB 2.265 34.668 32.500 -0.162 0.000 1.390 440 K HN 0.103 nan 8.250 nan 0.000 0.428 441 P HA 0.085 nan 4.420 nan 0.000 0.273 441 P C -0.928 176.225 177.300 -0.245 0.000 1.428 441 P CA -0.063 62.671 63.100 -0.609 0.000 0.995 441 P CB 0.843 31.992 31.700 -0.918 0.000 1.286 442 E N 3.179 123.311 120.200 -0.114 0.000 2.415 442 E HA 0.304 4.653 4.350 -0.001 0.000 0.263 442 E C 1.465 178.103 176.600 0.063 0.000 0.995 442 E CA 1.135 57.514 56.400 -0.035 0.000 0.915 442 E CB -0.493 29.190 29.700 -0.029 0.000 0.951 442 E HN 0.673 nan 8.360 nan 0.000 0.449 443 G N 4.026 112.832 108.800 0.011 0.000 2.148 443 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.254 443 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.254 443 G C -0.011 174.819 174.900 -0.117 0.000 0.981 443 G CA 0.063 45.180 45.100 0.030 0.000 0.670 443 G HN 0.527 nan 8.290 nan 0.000 0.528 444 F N 2.112 121.701 119.950 -0.601 0.000 2.541 444 F HA 0.484 5.010 4.527 -0.000 0.000 0.378 444 F C 0.611 176.114 175.800 -0.494 0.000 1.068 444 F CA -0.652 56.705 58.000 -1.073 0.000 1.199 444 F CB 0.726 39.143 39.000 -0.972 0.000 1.091 444 F HN 0.602 nan 8.300 nan 0.000 0.555 445 V N 5.943 125.443 119.914 -0.689 0.000 2.876 445 V HA 0.907 5.026 4.120 -0.001 0.000 0.312 445 V C -0.857 174.957 176.094 -0.465 0.000 1.085 445 V CA -0.572 61.437 62.300 -0.485 0.000 0.945 445 V CB 1.021 32.717 31.823 -0.212 0.000 1.017 445 V HN 0.916 nan 8.190 nan 0.000 0.428 446 V N 0.266 120.013 119.914 -0.278 0.000 3.181 446 V HA 0.748 4.867 4.120 -0.001 0.000 0.308 446 V C -0.837 175.177 176.094 -0.133 0.000 1.214 446 V CA -1.044 61.206 62.300 -0.084 0.000 1.053 446 V CB 2.164 33.858 31.823 -0.215 0.000 1.069 446 V HN 1.016 nan 8.190 nan 0.000 0.441 447 K N 0.986 121.293 120.400 -0.155 0.000 2.207 447 K HA 0.867 5.186 4.320 -0.001 0.000 0.255 447 K C -0.736 175.709 176.600 -0.257 0.000 0.941 447 K CA -0.375 55.725 56.287 -0.311 0.000 0.825 447 K CB 2.199 34.473 32.500 -0.377 0.000 1.119 447 K HN 1.165 nan 8.250 nan 0.000 0.430 448 A N 1.666 124.246 122.820 -0.399 0.000 2.311 448 A HA 0.274 4.594 4.320 -0.001 0.000 0.306 448 A C -0.783 176.659 177.584 -0.236 0.000 1.189 448 A CA -0.661 51.057 52.037 -0.531 0.000 0.791 448 A CB 1.027 19.438 19.000 -0.981 0.000 1.172 448 A HN 0.335 nan 8.150 nan 0.000 0.481 449 K N 2.198 122.518 120.400 -0.134 0.000 2.248 449 K HA 0.434 4.753 4.320 -0.001 0.000 0.281 449 K C 0.457 177.114 176.600 0.095 0.000 1.054 449 K CA 0.025 56.305 56.287 -0.013 0.000 0.903 449 K CB 1.013 33.490 32.500 -0.039 0.000 1.077 449 K HN 1.072 nan 8.250 nan 0.000 0.474 450 S N 3.223 119.016 115.700 0.156 0.000 2.549 450 S HA 0.102 4.571 4.470 -0.001 0.000 0.286 450 S C 0.788 175.344 174.600 -0.073 0.000 1.314 450 S CA 0.192 58.410 58.200 0.031 0.000 1.062 450 S CB 0.342 63.562 63.200 0.033 0.000 0.865 450 S HN 0.727 nan 8.310 nan 0.000 0.498 451 K N 2.339 122.639 120.400 -0.167 0.000 2.444 451 K HA 0.125 4.445 4.320 -0.001 0.000 0.193 451 K C 0.033 176.574 176.600 -0.099 0.000 1.024 451 K CA -0.127 56.089 56.287 -0.118 0.000 1.077 451 K CB 0.079 32.496 32.500 -0.139 0.000 0.833 451 K HN 0.541 nan 8.250 nan 0.000 0.517 452 K N 0.454 120.797 120.400 -0.095 0.000 3.069 452 K HA -0.194 4.125 4.320 -0.001 0.000 0.267 452 K C -0.505 176.071 176.600 -0.040 0.000 1.082 452 K CA 0.847 57.101 56.287 -0.055 0.000 0.782 452 K CB -2.350 30.128 32.500 -0.037 0.000 1.230 452 K HN 0.303 nan 8.250 nan 0.000 0.488 453 I N 1.959 122.506 120.570 -0.038 0.000 2.325 453 I HA 0.158 4.327 4.170 -0.001 0.000 0.291 453 I C -1.649 174.521 176.117 0.088 0.000 1.019 453 I CA -2.132 59.153 61.300 -0.025 0.000 1.302 453 I CB 0.745 38.645 38.000 -0.168 0.000 1.401 453 I HN -0.136 nan 8.210 nan 0.000 0.485 454 P HA 0.353 nan 4.420 nan 0.000 0.274 454 P C -0.659 176.694 177.300 0.088 0.000 1.246 454 P CA -0.345 62.783 63.100 0.047 0.000 0.795 454 P CB 0.819 32.528 31.700 0.016 0.000 1.006 455 L N 0.000 121.238 121.223 0.025 0.000 2.949 455 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 455 L CA 0.000 54.847 54.840 0.011 0.000 0.813 455 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502