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 1r8y_1_C DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGLPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VMSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPSFDNW VIEEANWLTL DKDVLSGDGF DAVICLGNSF AHLPDCKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVPGTXXX XXXXFSKFRL SYYPHCLASF DATA SEQUENCE TELVRAAFGG RCQHSVLGDF KPYKPGQAYV PCYFIHVLKK 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 D N 2.325 122.733 120.400 0.014 0.000 2.493 2 D HA 0.609 5.249 4.640 0.000 0.000 0.235 2 D C -0.300 176.012 176.300 0.021 0.000 1.117 2 D CA 0.302 54.312 54.000 0.017 0.000 0.930 2 D CB 1.079 41.888 40.800 0.014 0.000 1.010 2 D HN 0.814 nan 8.370 nan 0.000 0.514 3 S N -0.138 115.580 115.700 0.029 0.000 2.599 3 S HA 0.578 5.048 4.470 0.000 0.000 0.294 3 S C -0.270 174.362 174.600 0.053 0.000 1.094 3 S CA -0.948 57.272 58.200 0.034 0.000 0.931 3 S CB 2.038 65.258 63.200 0.033 0.000 1.093 3 S HN 0.059 nan 8.310 nan 0.000 0.488 4 V N 2.718 122.661 119.914 0.049 0.000 2.259 4 V HA 0.187 4.307 4.120 0.000 0.000 0.267 4 V C -0.695 175.446 176.094 0.078 0.000 1.051 4 V CA -0.541 61.797 62.300 0.063 0.000 0.830 4 V CB -0.533 31.313 31.823 0.038 0.000 1.080 4 V HN 0.902 nan 8.190 nan 0.000 0.467 5 Y N 5.711 126.011 120.300 0.000 0.000 2.655 5 Y HA -0.086 4.464 4.550 0.000 0.000 0.361 5 Y C 1.247 177.145 175.900 -0.004 0.000 1.303 5 Y CA 0.562 58.661 58.100 -0.002 0.000 1.917 5 Y CB -0.344 38.115 38.460 -0.003 0.000 1.660 5 Y HN 0.507 nan 8.280 nan 0.000 0.403 6 R N 2.031 122.397 120.500 -0.223 0.000 2.643 6 R HA -0.023 4.317 4.340 0.000 0.000 0.270 6 R C 1.406 177.546 176.300 -0.266 0.000 1.061 6 R CA 0.513 56.511 56.100 -0.170 0.000 1.107 6 R CB 1.042 31.265 30.300 -0.129 0.000 0.999 6 R HN 0.518 nan 8.270 nan 0.000 0.460 7 T N 2.316 116.790 114.554 -0.133 0.000 2.978 7 T HA -0.028 4.322 4.350 0.000 0.000 0.262 7 T C 0.375 175.006 174.700 -0.116 0.000 1.063 7 T CA 1.030 63.065 62.100 -0.107 0.000 1.140 7 T CB 0.183 69.031 68.868 -0.032 0.000 0.886 7 T HN 0.577 nan 8.240 nan 0.000 0.470 8 R N -0.248 120.186 120.500 -0.109 0.000 2.680 8 R HA 0.585 4.926 4.340 0.000 0.000 0.269 8 R C -0.981 175.264 176.300 -0.092 0.000 1.026 8 R CA -0.712 55.329 56.100 -0.098 0.000 0.889 8 R CB 0.938 31.190 30.300 -0.081 0.000 1.241 8 R HN -0.113 nan 8.270 nan 0.000 0.463 9 S N 1.529 117.181 115.700 -0.080 0.000 2.554 9 S HA 0.033 4.503 4.470 0.000 0.000 0.290 9 S C 0.613 175.180 174.600 -0.055 0.000 1.309 9 S CA -0.287 57.874 58.200 -0.064 0.000 1.047 9 S CB 0.078 63.246 63.200 -0.054 0.000 0.828 9 S HN 0.327 nan 8.310 nan 0.000 0.509 10 L N 2.285 123.486 121.223 -0.036 0.000 2.499 10 L HA 0.325 4.665 4.340 0.000 0.000 0.273 10 L C 1.541 178.398 176.870 -0.021 0.000 1.195 10 L CA 0.604 55.434 54.840 -0.017 0.000 0.882 10 L CB -0.320 41.746 42.059 0.013 0.000 1.133 10 L HN 1.052 nan 8.230 nan 0.000 0.483 11 G N 2.018 110.804 108.800 -0.024 0.000 2.175 11 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 11 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 11 G C 0.081 174.960 174.900 -0.035 0.000 0.982 11 G CA 0.045 45.131 45.100 -0.023 0.000 0.641 11 G HN 0.690 nan 8.290 nan 0.000 0.527 12 V N -1.621 118.265 119.914 -0.046 0.000 3.369 12 V HA 0.989 5.109 4.120 0.000 0.000 0.309 12 V C 0.418 176.480 176.094 -0.054 0.000 1.069 12 V CA 0.094 62.365 62.300 -0.047 0.000 1.042 12 V CB 1.718 33.512 31.823 -0.048 0.000 1.192 12 V HN 2.036 nan 8.190 nan 0.000 0.447 13 A N 0.427 123.217 122.820 -0.050 0.000 2.572 13 A HA 1.004 5.324 4.320 0.000 0.000 0.295 13 A C -0.365 177.192 177.584 -0.046 0.000 1.072 13 A CA -0.337 51.669 52.037 -0.052 0.000 0.691 13 A CB 1.442 20.413 19.000 -0.048 0.000 1.291 13 A HN 2.255 nan 8.150 nan 0.000 0.404 14 A N 0.144 122.936 122.820 -0.046 0.000 2.344 14 A HA 0.758 5.078 4.320 0.000 0.000 0.307 14 A C 0.348 177.910 177.584 -0.037 0.000 1.151 14 A CA -0.209 51.804 52.037 -0.039 0.000 0.842 14 A CB 0.788 19.766 19.000 -0.038 0.000 1.350 14 A HN 0.809 nan 8.150 nan 0.000 0.459 15 E N 0.350 120.531 120.200 -0.032 0.000 2.033 15 E HA 0.042 4.392 4.350 0.000 0.000 0.189 15 E C 2.045 178.627 176.600 -0.029 0.000 0.979 15 E CA 1.675 58.056 56.400 -0.031 0.000 0.802 15 E CB -0.342 29.340 29.700 -0.028 0.000 0.763 15 E HN 0.819 nan 8.360 nan 0.000 0.449 16 G N 1.211 109.996 108.800 -0.026 0.000 2.469 16 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 16 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 16 G C 0.486 175.371 174.900 -0.025 0.000 1.150 16 G CA 0.798 45.885 45.100 -0.023 0.000 0.763 16 G HN 0.088 nan 8.290 nan 0.000 0.561 17 L N 0.907 122.112 121.223 -0.030 0.000 2.379 17 L HA 0.413 4.753 4.340 0.000 0.000 0.269 17 L C -2.222 174.626 176.870 -0.036 0.000 1.084 17 L CA -2.198 52.622 54.840 -0.033 0.000 0.802 17 L CB 0.916 42.950 42.059 -0.041 0.000 1.175 17 L HN -0.117 nan 8.230 nan 0.000 0.448 18 P HA 0.101 nan 4.420 nan 0.000 0.271 18 P C -1.008 176.262 177.300 -0.049 0.000 1.218 18 P CA -0.368 62.713 63.100 -0.031 0.000 0.780 18 P CB 0.362 32.051 31.700 -0.019 0.000 0.901 19 D N 2.465 122.839 120.400 -0.044 0.000 2.400 19 D HA -0.044 4.596 4.640 0.000 0.000 0.238 19 D C 1.368 177.607 176.300 -0.102 0.000 1.157 19 D CA 0.102 54.065 54.000 -0.061 0.000 0.889 19 D CB 0.349 41.127 40.800 -0.037 0.000 1.199 19 D HN 0.330 nan 8.370 nan 0.000 0.436 20 Q N 1.014 120.714 119.800 -0.167 0.000 2.771 20 Q HA -0.299 4.041 4.340 0.000 0.000 0.463 20 Q C 0.949 176.656 176.000 -0.489 0.000 0.491 20 Q CA 2.132 57.721 55.803 -0.357 0.000 1.027 20 Q CB -1.063 27.563 28.738 -0.186 0.000 1.503 20 Q HN 0.736 nan 8.270 nan 0.000 1.102 21 Y N -1.042 119.240 120.300 -0.030 0.000 2.696 21 Y HA 0.534 5.084 4.550 0.000 0.000 0.260 21 Y C 1.313 177.205 175.900 -0.013 0.000 1.165 21 Y CA 0.313 58.399 58.100 -0.024 0.000 1.189 21 Y CB 0.117 38.555 38.460 -0.037 0.000 1.180 21 Y HN 0.369 nan 8.280 nan 0.000 0.538 22 A N 0.457 123.326 122.820 0.081 0.000 2.070 22 A HA -0.178 4.142 4.320 0.000 0.000 0.220 22 A C 1.115 178.752 177.584 0.089 0.000 1.159 22 A CA 2.084 54.168 52.037 0.078 0.000 0.656 22 A CB -0.330 18.698 19.000 0.047 0.000 0.800 22 A HN 0.461 nan 8.150 nan 0.000 0.453 23 D N -1.625 118.821 120.400 0.076 0.000 2.819 23 D HA 0.321 4.961 4.640 0.000 0.000 0.326 23 D C 0.415 176.762 176.300 0.077 0.000 1.408 23 D CA 0.182 54.226 54.000 0.073 0.000 0.811 23 D CB -0.703 40.129 40.800 0.052 0.000 1.148 23 D HN 0.183 nan 8.370 nan 0.000 0.457 24 G N 0.232 109.092 108.800 0.099 0.000 2.503 24 G HA2 0.219 4.179 3.960 0.000 0.000 0.257 24 G HA3 0.219 4.179 3.960 0.000 0.000 0.257 24 G C 0.792 175.748 174.900 0.094 0.000 1.214 24 G CA -0.362 44.798 45.100 0.100 0.000 0.839 24 G HN 0.036 nan 8.290 nan 0.000 0.559 25 E N 1.002 121.255 120.200 0.088 0.000 2.464 25 E HA -0.397 3.953 4.350 0.000 0.000 0.250 25 E C 2.669 179.340 176.600 0.118 0.000 1.063 25 E CA 3.254 59.711 56.400 0.096 0.000 1.155 25 E CB -0.465 29.289 29.700 0.090 0.000 1.041 25 E HN 0.601 nan 8.360 nan 0.000 0.495 26 A N -0.344 122.548 122.820 0.119 0.000 1.897 26 A HA 0.081 4.401 4.320 0.000 0.000 0.215 26 A C 2.331 179.994 177.584 0.131 0.000 1.181 26 A CA 2.111 54.242 52.037 0.157 0.000 0.620 26 A CB -0.813 18.274 19.000 0.145 0.000 0.821 26 A HN 0.393 nan 8.150 nan 0.000 0.443 27 A N -0.160 122.720 122.820 0.099 0.000 1.908 27 A HA -0.188 4.132 4.320 0.000 0.000 0.218 27 A C 2.182 179.887 177.584 0.202 0.000 1.181 27 A CA 1.924 54.045 52.037 0.141 0.000 0.627 27 A CB -0.493 18.574 19.000 0.112 0.000 0.818 27 A HN 0.512 nan 8.150 nan 0.000 0.445 28 R N -0.380 120.201 120.500 0.135 0.000 2.097 28 R HA -0.176 4.164 4.340 0.000 0.000 0.236 28 R C 2.000 178.343 176.300 0.072 0.000 1.135 28 R CA 2.433 58.595 56.100 0.103 0.000 0.934 28 R CB -0.614 29.739 30.300 0.088 0.000 0.846 28 R HN 0.408 nan 8.270 nan 0.000 0.431 29 V N -1.497 118.469 119.914 0.086 0.000 2.515 29 V HA -0.193 3.927 4.120 0.000 0.000 0.250 29 V C 1.927 177.939 176.094 -0.136 0.000 1.058 29 V CA 1.660 64.000 62.300 0.066 0.000 1.064 29 V CB -0.975 30.984 31.823 0.227 0.000 0.675 29 V HN 0.564 nan 8.190 nan 0.000 0.461 30 W N 1.599 122.579 121.300 -0.532 0.000 2.374 30 W HA -0.156 4.504 4.660 0.000 0.000 0.288 30 W C 2.479 178.784 176.519 -0.358 0.000 1.218 30 W CA 1.889 58.706 57.345 -0.881 0.000 1.245 30 W CB -0.146 28.801 29.460 -0.855 0.000 1.126 30 W HN 0.267 nan 8.180 nan 0.000 0.545 31 Q N 0.480 120.062 119.800 -0.363 0.000 2.061 31 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 31 Q C 2.334 178.047 176.000 -0.478 0.000 0.984 31 Q CA 1.944 57.417 55.803 -0.551 0.000 0.846 31 Q CB -1.143 27.487 28.738 -0.179 0.000 0.902 31 Q HN 0.419 nan 8.270 nan 0.000 0.421 32 L N 0.025 121.097 121.223 -0.253 0.000 2.081 32 L HA -0.246 4.094 4.340 0.000 0.000 0.212 32 L C 2.559 179.322 176.870 -0.179 0.000 1.080 32 L CA 1.641 56.385 54.840 -0.160 0.000 0.754 32 L CB -0.526 41.508 42.059 -0.041 0.000 0.893 32 L HN 0.247 nan 8.230 nan 0.000 0.433 33 Y N 1.237 121.311 120.300 -0.378 0.000 2.130 33 Y HA -0.217 4.333 4.550 0.000 0.000 0.287 33 Y C 2.469 178.119 175.900 -0.416 0.000 1.124 33 Y CA 1.845 59.747 58.100 -0.330 0.000 1.118 33 Y CB -0.329 37.942 38.460 -0.315 0.000 0.994 33 Y HN 0.167 nan 8.280 nan 0.000 0.497 34 I N -1.137 118.912 120.570 -0.869 0.000 2.657 34 I HA -0.062 4.108 4.170 0.000 0.000 0.261 34 I C 1.940 177.662 176.117 -0.658 0.000 1.212 34 I CA 1.832 62.613 61.300 -0.864 0.000 1.453 34 I CB -0.892 36.526 38.000 -0.970 0.000 1.092 34 I HN 0.332 nan 8.210 nan 0.000 0.452 35 G N 0.550 109.011 108.800 -0.564 0.000 2.744 35 G HA2 -0.001 3.959 3.960 0.000 0.000 0.211 35 G HA3 -0.001 3.959 3.960 0.000 0.000 0.211 35 G C 1.000 175.724 174.900 -0.294 0.000 1.146 35 G CA 0.535 45.384 45.100 -0.419 0.000 0.787 35 G HN 0.579 nan 8.290 nan 0.000 0.534 36 D N 0.667 120.894 120.400 -0.288 0.000 2.504 36 D HA 0.494 5.134 4.640 0.000 0.000 0.243 36 D C 1.304 177.488 176.300 -0.194 0.000 1.203 36 D CA 0.905 54.797 54.000 -0.180 0.000 0.847 36 D CB -1.142 39.599 40.800 -0.098 0.000 0.973 36 D HN 0.548 nan 8.370 nan 0.000 0.490 37 T N -0.658 113.714 114.554 -0.303 0.000 3.193 37 T HA 0.359 4.709 4.350 0.000 0.000 0.407 37 T C 1.395 176.011 174.700 -0.140 0.000 1.146 37 T CA 0.623 62.483 62.100 -0.400 0.000 1.085 37 T CB -0.059 68.470 68.868 -0.566 0.000 1.424 37 T HN 0.390 nan 8.240 nan 0.000 0.521 38 R N -0.578 119.887 120.500 -0.058 0.000 3.422 38 R HA -0.087 4.254 4.340 0.000 0.000 0.267 38 R C -0.345 176.010 176.300 0.093 0.000 1.074 38 R CA 0.812 56.944 56.100 0.053 0.000 0.718 38 R CB -2.342 27.954 30.300 -0.008 0.000 1.157 38 R HN 0.967 nan 8.270 nan 0.000 0.440 39 S N -1.316 114.486 115.700 0.169 0.000 2.423 39 S HA 0.303 4.773 4.470 0.000 0.000 0.213 39 S C -0.290 174.431 174.600 0.202 0.000 1.131 39 S CA -1.102 57.188 58.200 0.149 0.000 1.155 39 S CB 1.353 64.605 63.200 0.088 0.000 1.202 39 S HN 0.370 nan 8.310 nan 0.000 0.441 40 R N 2.745 123.376 120.500 0.219 0.000 2.449 40 R HA 0.220 4.560 4.340 0.000 0.000 0.296 40 R C 0.492 176.788 176.300 -0.007 0.000 1.047 40 R CA 0.266 56.400 56.100 0.057 0.000 1.018 40 R CB 0.308 30.632 30.300 0.041 0.000 0.962 40 R HN 0.766 nan 8.270 nan 0.000 0.428 41 T N 2.077 116.611 114.554 -0.034 0.000 2.908 41 T HA 0.067 4.417 4.350 0.000 0.000 0.301 41 T C 1.405 176.094 174.700 -0.018 0.000 1.019 41 T CA -0.039 62.059 62.100 -0.004 0.000 1.152 41 T CB 1.483 70.354 68.868 0.005 0.000 0.966 41 T HN 0.668 nan 8.240 nan 0.000 0.540 42 A N 3.046 125.850 122.820 -0.028 0.000 1.902 42 A HA -0.069 4.251 4.320 0.000 0.000 0.217 42 A C 2.334 179.870 177.584 -0.081 0.000 1.181 42 A CA 1.257 53.261 52.037 -0.054 0.000 0.623 42 A CB -0.738 18.238 19.000 -0.039 0.000 0.818 42 A HN 0.939 nan 8.150 nan 0.000 0.443 43 E N -0.842 119.320 120.200 -0.063 0.000 2.119 43 E HA -0.293 4.057 4.350 0.000 0.000 0.221 43 E C 1.813 178.232 176.600 -0.303 0.000 1.062 43 E CA 2.181 58.515 56.400 -0.111 0.000 0.894 43 E CB -0.783 28.921 29.700 0.005 0.000 0.785 43 E HN 0.772 nan 8.360 nan 0.000 0.472 44 Y N 1.713 121.756 120.300 -0.428 0.000 2.089 44 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 44 Y C 2.559 178.317 175.900 -0.236 0.000 1.139 44 Y CA 2.391 60.169 58.100 -0.536 0.000 1.123 44 Y CB -0.773 37.618 38.460 -0.115 0.000 0.980 44 Y HN 0.026 nan 8.280 nan 0.000 0.493 45 K N 0.280 120.432 120.400 -0.412 0.000 2.049 45 K HA -0.326 3.994 4.320 0.000 0.000 0.219 45 K C 2.243 178.669 176.600 -0.289 0.000 1.056 45 K CA 2.435 58.467 56.287 -0.426 0.000 0.946 45 K CB -0.781 31.575 32.500 -0.241 0.000 0.723 45 K HN 0.423 nan 8.250 nan 0.000 0.453 46 A N 0.281 122.984 122.820 -0.194 0.000 1.908 46 A HA -0.206 4.114 4.320 0.000 0.000 0.218 46 A C 2.007 179.522 177.584 -0.116 0.000 1.181 46 A CA 1.758 53.715 52.037 -0.133 0.000 0.627 46 A CB -1.216 17.726 19.000 -0.096 0.000 0.818 46 A HN 0.800 nan 8.150 nan 0.000 0.445 47 W N 0.322 121.416 121.300 -0.343 0.000 2.353 47 W HA -0.126 4.534 4.660 0.000 0.000 0.319 47 W C 1.747 178.168 176.519 -0.163 0.000 1.207 47 W CA 1.782 58.955 57.345 -0.286 0.000 1.291 47 W CB -0.579 28.568 29.460 -0.522 0.000 1.159 47 W HN 0.274 nan 8.180 nan 0.000 0.478 48 L N 0.945 121.932 121.223 -0.393 0.000 2.012 48 L HA -0.190 4.150 4.340 0.000 0.000 0.210 48 L C 2.431 178.994 176.870 -0.513 0.000 1.073 48 L CA 2.052 56.470 54.840 -0.703 0.000 0.748 48 L CB -1.133 40.747 42.059 -0.299 0.000 0.891 48 L HN 0.159 nan 8.230 nan 0.000 0.431 49 L N -0.934 120.089 121.223 -0.332 0.000 2.046 49 L HA -0.137 4.203 4.340 0.000 0.000 0.208 49 L C 2.527 179.315 176.870 -0.137 0.000 1.077 49 L CA 1.336 56.076 54.840 -0.166 0.000 0.747 49 L CB -1.611 40.391 42.059 -0.095 0.000 0.896 49 L HN 0.495 nan 8.230 nan 0.000 0.432 50 G N 0.460 109.139 108.800 -0.201 0.000 2.480 50 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 50 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 50 G C 1.578 176.366 174.900 -0.186 0.000 1.200 50 G CA 0.895 45.898 45.100 -0.161 0.000 0.782 50 G HN 0.206 nan 8.290 nan 0.000 0.554 51 L N 0.613 121.626 121.223 -0.350 0.000 1.970 51 L HA -0.034 4.306 4.340 0.000 0.000 0.212 51 L C 2.895 179.721 176.870 -0.072 0.000 1.071 51 L CA 1.581 56.261 54.840 -0.266 0.000 0.751 51 L CB -0.571 41.157 42.059 -0.551 0.000 0.889 51 L HN 0.246 nan 8.230 nan 0.000 0.432 52 L N -0.954 120.195 121.223 -0.124 0.000 2.043 52 L HA -0.290 4.050 4.340 0.000 0.000 0.212 52 L C 2.770 179.739 176.870 0.165 0.000 1.075 52 L CA 1.766 56.625 54.840 0.031 0.000 0.752 52 L CB -0.576 41.447 42.059 -0.060 0.000 0.891 52 L HN 0.289 nan 8.230 nan 0.000 0.432 53 R N -0.946 119.631 120.500 0.128 0.000 2.119 53 R HA -0.113 4.227 4.340 0.000 0.000 0.222 53 R C 2.353 178.659 176.300 0.010 0.000 1.088 53 R CA 0.557 56.705 56.100 0.080 0.000 0.984 53 R CB -0.178 30.144 30.300 0.036 0.000 0.884 53 R HN 0.336 nan 8.270 nan 0.000 0.447 54 Q N 0.215 119.989 119.800 -0.044 0.000 2.224 54 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 54 Q C 0.459 176.343 176.000 -0.194 0.000 0.970 54 Q CA 1.562 57.283 55.803 -0.136 0.000 0.865 54 Q CB 0.172 28.788 28.738 -0.203 0.000 0.922 54 Q HN 0.551 nan 8.270 nan 0.000 0.445 55 H N -1.665 117.404 119.070 -0.001 0.000 2.517 55 H HA 0.230 4.786 4.556 0.000 0.000 0.282 55 H C 0.744 176.093 175.328 0.034 0.000 1.023 55 H CA 0.381 56.437 56.048 0.014 0.000 1.169 55 H CB 0.423 30.192 29.762 0.012 0.000 1.454 55 H HN 0.427 nan 8.280 nan 0.000 0.556 56 G N 0.760 109.632 108.800 0.121 0.000 2.283 56 G HA2 -0.343 3.617 3.960 0.000 0.000 0.280 56 G HA3 -0.343 3.617 3.960 0.000 0.000 0.280 56 G C 0.111 175.097 174.900 0.142 0.000 1.029 56 G CA 0.329 45.488 45.100 0.098 0.000 0.840 56 G HN 0.439 nan 8.290 nan 0.000 0.505 57 C N -1.355 118.067 119.300 0.203 0.000 2.605 57 C HA 0.640 5.100 4.460 0.000 0.000 0.404 57 C C 1.370 176.576 174.990 0.360 0.000 1.284 57 C CA 0.518 59.687 59.018 0.252 0.000 2.199 57 C CB 1.133 29.007 27.740 0.224 0.000 2.647 57 C HN 0.671 nan 8.230 nan 0.000 0.604 58 H N -0.124 119.080 119.070 0.223 0.000 2.276 58 H HA 0.271 4.827 4.556 0.000 0.000 0.199 58 H C 0.630 176.128 175.328 0.283 0.000 0.867 58 H CA 0.044 56.221 56.048 0.216 0.000 0.948 58 H CB 0.259 30.054 29.762 0.056 0.000 1.251 58 H HN 0.527 nan 8.280 nan 0.000 0.388 59 R N 1.714 122.343 120.500 0.216 0.000 2.242 59 R HA 0.384 4.725 4.340 0.000 0.000 0.334 59 R C -1.126 175.377 176.300 0.338 0.000 1.071 59 R CA -0.269 55.969 56.100 0.229 0.000 0.922 59 R CB 1.011 31.445 30.300 0.223 0.000 1.023 59 R HN 0.043 nan 8.270 nan 0.000 0.458 60 V N 5.042 125.103 119.914 0.246 0.000 2.628 60 V HA 0.387 4.507 4.120 0.000 0.000 0.306 60 V C -0.693 175.295 176.094 -0.176 0.000 1.045 60 V CA -0.986 61.353 62.300 0.065 0.000 0.905 60 V CB 2.012 33.788 31.823 -0.079 0.000 0.997 60 V HN 0.485 nan 8.190 nan 0.000 0.436 61 L N 3.478 124.430 121.223 -0.452 0.000 2.325 61 L HA 0.663 5.003 4.340 0.000 0.000 0.281 61 L C -0.813 175.911 176.870 -0.243 0.000 1.004 61 L CA 0.015 54.466 54.840 -0.649 0.000 0.823 61 L CB 1.570 42.869 42.059 -1.266 0.000 1.236 61 L HN 0.719 nan 8.230 nan 0.000 0.415 62 D N 3.468 123.802 120.400 -0.111 0.000 2.392 62 D HA 0.233 4.874 4.640 0.000 0.000 0.228 62 D C 0.575 176.911 176.300 0.061 0.000 1.074 62 D CA -0.263 53.743 54.000 0.010 0.000 0.838 62 D CB 1.655 42.491 40.800 0.060 0.000 1.067 62 D HN 0.379 nan 8.370 nan 0.000 0.511 63 V N 1.792 121.786 119.914 0.132 0.000 3.621 63 V HA 0.572 4.692 4.120 0.000 0.000 0.285 63 V C 0.723 177.012 176.094 0.325 0.000 1.346 63 V CA 0.471 62.911 62.300 0.233 0.000 1.104 63 V CB -0.031 32.002 31.823 0.348 0.000 0.913 63 V HN 0.518 nan 8.190 nan 0.000 0.432 64 A N -0.943 122.043 122.820 0.276 0.000 3.176 64 A HA 0.392 4.712 4.320 0.000 0.000 0.265 64 A C 1.196 178.890 177.584 0.183 0.000 0.936 64 A CA 0.413 52.610 52.037 0.267 0.000 1.033 64 A CB -0.294 18.961 19.000 0.424 0.000 1.158 64 A HN 0.454 nan 8.150 nan 0.000 0.485 65 C N 0.089 119.475 119.300 0.144 0.000 2.336 65 C HA 0.055 4.516 4.460 0.000 0.000 0.272 65 C C 2.422 177.500 174.990 0.146 0.000 1.160 65 C CA 2.648 61.756 59.018 0.150 0.000 1.783 65 C CB -1.176 26.644 27.740 0.133 0.000 2.050 65 C HN 2.174 nan 8.230 nan 0.000 0.443 66 G N -0.763 108.114 108.800 0.130 0.000 2.583 66 G HA2 -0.410 3.550 3.960 0.000 0.000 0.292 66 G HA3 -0.410 3.550 3.960 0.000 0.000 0.292 66 G C 0.949 175.928 174.900 0.132 0.000 1.203 66 G CA 1.773 46.949 45.100 0.127 0.000 0.987 66 G HN 1.588 nan 8.290 nan 0.000 0.554 67 T N -0.859 113.749 114.554 0.091 0.000 3.160 67 T HA 0.409 4.759 4.350 0.000 0.000 0.257 67 T C 2.393 177.205 174.700 0.188 0.000 1.147 67 T CA 1.556 63.730 62.100 0.123 0.000 1.064 67 T CB -0.308 68.547 68.868 -0.021 0.000 0.949 67 T HN 2.764 nan 8.240 nan 0.000 0.526 68 G N 0.919 109.840 108.800 0.201 0.000 2.153 68 G HA2 -0.344 3.617 3.960 0.000 0.000 0.252 68 G HA3 -0.344 3.617 3.960 0.000 0.000 0.252 68 G C 0.955 175.971 174.900 0.194 0.000 0.994 68 G CA 0.583 45.865 45.100 0.303 0.000 0.698 68 G HN 1.161 nan 8.290 nan 0.000 0.521 69 V N -2.079 117.887 119.914 0.086 0.000 2.392 69 V HA -0.149 3.971 4.120 0.000 0.000 0.249 69 V C 2.263 178.455 176.094 0.163 0.000 1.059 69 V CA 2.443 64.781 62.300 0.062 0.000 1.051 69 V CB -0.409 31.328 31.823 -0.142 0.000 0.658 69 V HN 0.320 nan 8.190 nan 0.000 0.455 70 D N 0.494 121.014 120.400 0.201 0.000 2.149 70 D HA -0.059 4.581 4.640 0.000 0.000 0.201 70 D C 2.452 178.763 176.300 0.019 0.000 0.972 70 D CA 1.640 55.756 54.000 0.193 0.000 0.835 70 D CB -0.076 40.866 40.800 0.236 0.000 0.966 70 D HN 0.505 nan 8.370 nan 0.000 0.476 71 S N 0.513 116.215 115.700 0.003 0.000 2.368 71 S HA -0.049 4.421 4.470 0.000 0.000 0.224 71 S C 2.188 176.517 174.600 -0.452 0.000 1.029 71 S CA 0.317 58.426 58.200 -0.151 0.000 0.988 71 S CB -0.059 63.195 63.200 0.091 0.000 0.838 71 S HN 0.208 nan 8.310 nan 0.000 0.462 72 I N 1.504 121.843 120.570 -0.386 0.000 2.208 72 I HA -0.247 3.923 4.170 0.000 0.000 0.245 72 I C 2.538 178.521 176.117 -0.224 0.000 1.097 72 I CA 1.240 62.311 61.300 -0.381 0.000 1.363 72 I CB -0.281 37.692 38.000 -0.045 0.000 1.051 72 I HN 0.331 nan 8.210 nan 0.000 0.413 73 M N 0.317 119.847 119.600 -0.116 0.000 2.159 73 M HA -0.218 4.262 4.480 0.000 0.000 0.263 73 M C 2.266 178.485 176.300 -0.135 0.000 1.063 73 M CA 1.924 57.171 55.300 -0.089 0.000 1.110 73 M CB -0.072 32.482 32.600 -0.077 0.000 1.374 73 M HN 0.254 nan 8.290 nan 0.000 0.411 74 L N -0.902 120.196 121.223 -0.210 0.000 2.072 74 L HA -0.148 4.192 4.340 0.000 0.000 0.205 74 L C 2.330 179.117 176.870 -0.138 0.000 1.079 74 L CA 0.607 55.330 54.840 -0.196 0.000 0.752 74 L CB -0.683 41.161 42.059 -0.357 0.000 0.906 74 L HN 0.105 nan 8.230 nan 0.000 0.436 75 V N -0.023 119.651 119.914 -0.401 0.000 2.490 75 V HA -0.270 3.850 4.120 0.000 0.000 0.250 75 V C 2.308 178.133 176.094 -0.449 0.000 1.061 75 V CA 1.700 63.644 62.300 -0.594 0.000 1.064 75 V CB -0.472 30.609 31.823 -1.238 0.000 0.670 75 V HN 0.450 nan 8.190 nan 0.000 0.461 76 E N -0.335 119.706 120.200 -0.265 0.000 2.072 76 E HA -0.139 4.211 4.350 0.000 0.000 0.190 76 E C 1.946 178.534 176.600 -0.020 0.000 0.982 76 E CA 0.776 57.143 56.400 -0.055 0.000 0.803 76 E CB -0.039 29.683 29.700 0.036 0.000 0.755 76 E HN 0.489 nan 8.360 nan 0.000 0.453 77 E N -0.352 119.855 120.200 0.011 0.000 2.512 77 E HA -0.014 4.336 4.350 0.000 0.000 0.195 77 E C 0.933 177.523 176.600 -0.017 0.000 1.083 77 E CA 0.642 57.073 56.400 0.051 0.000 0.873 77 E CB 0.430 30.232 29.700 0.169 0.000 0.897 77 E HN 0.431 nan 8.360 nan 0.000 0.514 78 G N 0.719 109.498 108.800 -0.037 0.000 2.176 78 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 78 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 78 G C 0.172 174.991 174.900 -0.136 0.000 0.979 78 G CA -0.067 44.979 45.100 -0.091 0.000 0.641 78 G HN 0.233 nan 8.290 nan 0.000 0.530 79 F N 1.456 121.314 119.950 -0.152 0.000 2.440 79 F HA 0.523 5.050 4.527 0.000 0.000 0.323 79 F C 1.300 176.894 175.800 -0.345 0.000 1.192 79 F CA 0.495 58.315 58.000 -0.300 0.000 1.252 79 F CB 1.141 39.999 39.000 -0.238 0.000 1.214 79 F HN 0.186 nan 8.300 nan 0.000 0.578 80 S N 2.148 117.671 115.700 -0.296 0.000 2.448 80 S HA 0.577 5.047 4.470 0.000 0.000 0.320 80 S C -1.094 173.513 174.600 0.012 0.000 1.071 80 S CA -0.661 57.467 58.200 -0.120 0.000 1.113 80 S CB 0.936 64.078 63.200 -0.097 0.000 0.972 80 S HN 0.706 nan 8.310 nan 0.000 0.465 81 V N 6.000 125.951 119.914 0.062 0.000 2.531 81 V HA 0.636 4.756 4.120 0.000 0.000 0.301 81 V C -0.737 175.509 176.094 0.254 0.000 1.034 81 V CA -0.954 61.407 62.300 0.101 0.000 0.865 81 V CB 1.666 33.471 31.823 -0.031 0.000 0.995 81 V HN 1.053 nan 8.190 nan 0.000 0.424 82 M N 5.649 125.360 119.600 0.186 0.000 2.157 82 M HA 0.588 5.068 4.480 0.000 0.000 0.354 82 M C -0.609 175.751 176.300 0.100 0.000 1.170 82 M CA -0.016 55.383 55.300 0.165 0.000 1.060 82 M CB 1.471 34.172 32.600 0.169 0.000 1.615 82 M HN 0.842 nan 8.290 nan 0.000 0.460 83 S N 4.620 120.413 115.700 0.155 0.000 2.502 83 S HA 0.711 5.181 4.470 0.000 0.000 0.304 83 S C -0.664 173.968 174.600 0.053 0.000 1.097 83 S CA -0.901 57.385 58.200 0.144 0.000 1.045 83 S CB 1.590 64.985 63.200 0.326 0.000 1.019 83 S HN 0.641 nan 8.310 nan 0.000 0.481 84 V N -0.489 119.451 119.914 0.044 0.000 2.914 84 V HA 0.855 4.976 4.120 0.000 0.000 0.314 84 V C -0.998 175.102 176.094 0.011 0.000 1.084 84 V CA -0.634 61.676 62.300 0.017 0.000 0.963 84 V CB 2.130 33.963 31.823 0.016 0.000 1.025 84 V HN 0.835 nan 8.190 nan 0.000 0.432 85 D N 1.024 121.408 120.400 -0.028 0.000 2.615 85 D HA 0.682 5.322 4.640 0.000 0.000 0.267 85 D C 0.158 176.396 176.300 -0.104 0.000 1.236 85 D CA 0.090 54.047 54.000 -0.071 0.000 0.839 85 D CB 2.664 43.455 40.800 -0.015 0.000 1.380 85 D HN 0.836 nan 8.370 nan 0.000 0.433 86 A N 0.461 123.185 122.820 -0.160 0.000 2.303 86 A HA 0.172 4.492 4.320 0.000 0.000 0.217 86 A C 0.714 178.249 177.584 -0.083 0.000 1.205 86 A CA 0.233 52.189 52.037 -0.136 0.000 0.875 86 A CB 0.190 19.069 19.000 -0.201 0.000 0.910 86 A HN 0.199 nan 8.150 nan 0.000 0.501 87 S N 0.304 115.973 115.700 -0.052 0.000 2.410 87 S HA 0.284 4.754 4.470 0.000 0.000 0.304 87 S C 0.127 174.738 174.600 0.018 0.000 1.095 87 S CA -0.587 57.609 58.200 -0.007 0.000 1.089 87 S CB 0.417 63.639 63.200 0.037 0.000 0.968 87 S HN 0.302 nan 8.310 nan 0.000 0.480 88 D N 4.225 124.628 120.400 0.006 0.000 2.117 88 D HA -0.060 4.580 4.640 0.000 0.000 0.197 88 D C 1.757 178.085 176.300 0.047 0.000 0.987 88 D CA 1.138 55.143 54.000 0.007 0.000 0.829 88 D CB 0.125 40.917 40.800 -0.013 0.000 0.961 88 D HN 0.571 nan 8.370 nan 0.000 0.460 89 K N 0.032 120.483 120.400 0.086 0.000 2.113 89 K HA -0.114 4.206 4.320 0.000 0.000 0.208 89 K C 2.107 178.905 176.600 0.331 0.000 1.047 89 K CA 0.944 57.344 56.287 0.189 0.000 0.928 89 K CB -0.161 32.456 32.500 0.195 0.000 0.716 89 K HN 0.314 nan 8.250 nan 0.000 0.446 90 M N 0.090 119.861 119.600 0.285 0.000 2.216 90 M HA -0.028 4.452 4.480 0.000 0.000 0.264 90 M C 2.297 178.733 176.300 0.227 0.000 1.080 90 M CA 0.965 56.447 55.300 0.302 0.000 1.153 90 M CB -0.370 32.368 32.600 0.230 0.000 1.356 90 M HN 0.009 nan 8.290 nan 0.000 0.432 91 L N 0.753 122.047 121.223 0.118 0.000 2.127 91 L HA -0.244 4.097 4.340 0.000 0.000 0.211 91 L C 2.577 179.459 176.870 0.020 0.000 1.089 91 L CA 1.233 56.107 54.840 0.056 0.000 0.757 91 L CB -0.722 41.337 42.059 -0.001 0.000 0.899 91 L HN 0.366 nan 8.230 nan 0.000 0.434 92 K N 0.004 120.397 120.400 -0.012 0.000 2.071 92 K HA -0.295 4.025 4.320 0.000 0.000 0.217 92 K C 2.076 178.557 176.600 -0.197 0.000 1.054 92 K CA 2.411 58.599 56.287 -0.165 0.000 0.937 92 K CB -0.382 31.931 32.500 -0.312 0.000 0.719 92 K HN 0.214 nan 8.250 nan 0.000 0.454 93 Y N -0.285 120.029 120.300 0.023 0.000 2.293 93 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 93 Y C 2.344 178.290 175.900 0.075 0.000 1.137 93 Y CA 1.024 59.143 58.100 0.033 0.000 1.202 93 Y CB -0.283 38.180 38.460 0.005 0.000 0.990 93 Y HN 0.245 nan 8.280 nan 0.000 0.537 94 A N -0.035 122.905 122.820 0.201 0.000 1.897 94 A HA -0.083 4.237 4.320 0.000 0.000 0.215 94 A C 2.134 179.745 177.584 0.045 0.000 1.181 94 A CA 1.195 53.357 52.037 0.208 0.000 0.620 94 A CB -0.993 18.101 19.000 0.157 0.000 0.821 94 A HN 0.437 nan 8.150 nan 0.000 0.443 95 L N -0.392 120.801 121.223 -0.049 0.000 2.083 95 L HA -0.177 4.163 4.340 0.000 0.000 0.209 95 L C 2.586 179.484 176.870 0.047 0.000 1.083 95 L CA 1.816 56.611 54.840 -0.075 0.000 0.752 95 L CB -0.358 41.640 42.059 -0.102 0.000 0.899 95 L HN 0.404 nan 8.230 nan 0.000 0.433 96 K N 0.044 120.472 120.400 0.046 0.000 2.148 96 K HA -0.235 4.085 4.320 0.000 0.000 0.204 96 K C 2.071 178.781 176.600 0.183 0.000 1.050 96 K CA 1.445 57.786 56.287 0.091 0.000 0.942 96 K CB 0.175 32.675 32.500 -0.001 0.000 0.724 96 K HN 0.113 nan 8.250 nan 0.000 0.446 97 E N 1.066 121.391 120.200 0.209 0.000 2.046 97 E HA -0.137 4.213 4.350 0.000 0.000 0.190 97 E C 1.994 178.750 176.600 0.259 0.000 0.982 97 E CA 1.164 57.702 56.400 0.230 0.000 0.800 97 E CB -0.098 29.784 29.700 0.303 0.000 0.756 97 E HN 0.204 nan 8.360 nan 0.000 0.449 98 R N -0.239 120.511 120.500 0.416 0.000 2.096 98 R HA -0.181 4.159 4.340 0.000 0.000 0.240 98 R C 2.383 178.846 176.300 0.271 0.000 1.139 98 R CA 1.893 58.280 56.100 0.479 0.000 0.952 98 R CB -0.810 29.677 30.300 0.310 0.000 0.854 98 R HN 0.482 nan 8.270 nan 0.000 0.436 99 W N 1.629 122.971 121.300 0.069 0.000 2.358 99 W HA -0.199 4.461 4.660 0.000 0.000 0.303 99 W C 1.187 177.712 176.519 0.010 0.000 1.208 99 W CA 1.277 58.640 57.345 0.030 0.000 1.274 99 W CB -0.450 29.010 29.460 0.001 0.000 1.138 99 W HN 0.198 nan 8.180 nan 0.000 0.515 100 N N 0.772 119.492 118.700 0.033 0.000 2.205 100 N HA -0.166 4.574 4.740 0.000 0.000 0.186 100 N C 1.246 176.629 175.510 -0.211 0.000 1.015 100 N CA 1.412 54.405 53.050 -0.095 0.000 0.862 100 N CB -0.474 38.021 38.487 0.014 0.000 0.986 100 N HN 0.296 nan 8.380 nan 0.000 0.429 101 R N 0.843 121.207 120.500 -0.226 0.000 2.609 101 R HA 0.176 4.516 4.340 0.000 0.000 0.326 101 R C 1.575 177.745 176.300 -0.217 0.000 1.090 101 R CA -0.198 55.691 56.100 -0.351 0.000 1.072 101 R CB 0.382 30.194 30.300 -0.813 0.000 1.330 101 R HN 0.244 nan 8.270 nan 0.000 0.572 102 R N 1.261 121.632 120.500 -0.216 0.000 2.148 102 R HA -0.061 4.280 4.340 0.000 0.000 0.227 102 R C 0.945 177.191 176.300 -0.090 0.000 1.103 102 R CA 1.134 57.147 56.100 -0.145 0.000 0.983 102 R CB 0.099 30.174 30.300 -0.374 0.000 0.874 102 R HN -0.006 nan 8.270 nan 0.000 0.451 103 K N 1.084 121.406 120.400 -0.130 0.000 2.211 103 K HA -0.038 4.282 4.320 0.000 0.000 0.203 103 K C 0.030 176.625 176.600 -0.009 0.000 1.050 103 K CA 0.769 57.011 56.287 -0.075 0.000 0.945 103 K CB 0.004 32.448 32.500 -0.094 0.000 0.732 103 K HN 0.470 nan 8.250 nan 0.000 0.451 104 E N 1.779 121.990 120.200 0.017 0.000 2.299 104 E HA 0.007 4.357 4.350 0.000 0.000 0.272 104 E C -1.966 174.740 176.600 0.177 0.000 1.043 104 E CA -1.654 54.807 56.400 0.102 0.000 0.895 104 E CB 0.822 30.607 29.700 0.142 0.000 1.011 104 E HN -0.036 nan 8.360 nan 0.000 0.432 105 P HA -0.162 nan 4.420 nan 0.000 0.219 105 P C 1.418 178.795 177.300 0.128 0.000 1.150 105 P CA 1.283 64.449 63.100 0.109 0.000 0.814 105 P CB 0.206 31.948 31.700 0.069 0.000 0.787 106 S N -1.077 114.698 115.700 0.124 0.000 2.400 106 S HA -0.187 4.283 4.470 0.000 0.000 0.232 106 S C 1.739 176.329 174.600 -0.017 0.000 1.025 106 S CA 1.487 59.710 58.200 0.038 0.000 0.993 106 S CB -1.573 61.622 63.200 -0.008 0.000 0.808 106 S HN 0.013 nan 8.310 nan 0.000 0.478 107 F N 0.880 120.892 119.950 0.104 0.000 2.416 107 F HA 0.082 4.609 4.527 0.000 0.000 0.296 107 F C 2.128 178.067 175.800 0.231 0.000 1.099 107 F CA 0.603 58.725 58.000 0.203 0.000 1.427 107 F CB -0.087 39.016 39.000 0.172 0.000 1.079 107 F HN 0.199 nan 8.300 nan 0.000 0.536 108 D N 0.111 120.695 120.400 0.306 0.000 2.182 108 D HA -0.171 4.470 4.640 0.000 0.000 0.201 108 D C 1.200 177.610 176.300 0.182 0.000 0.986 108 D CA 1.169 55.292 54.000 0.204 0.000 0.847 108 D CB -0.118 40.762 40.800 0.133 0.000 0.942 108 D HN 0.044 nan 8.370 nan 0.000 0.467 109 N N -0.384 118.422 118.700 0.175 0.000 2.279 109 N HA 0.039 4.779 4.740 0.000 0.000 0.226 109 N C -0.841 174.797 175.510 0.213 0.000 1.126 109 N CA -0.247 52.895 53.050 0.153 0.000 0.846 109 N CB 0.046 38.599 38.487 0.110 0.000 1.050 109 N HN 0.260 nan 8.380 nan 0.000 0.502 110 W N 1.882 123.189 121.300 0.012 0.000 2.351 110 W HA 0.393 5.053 4.660 0.000 0.000 0.311 110 W C -0.781 175.765 176.519 0.044 0.000 1.168 110 W CA -0.857 56.481 57.345 -0.010 0.000 1.200 110 W CB 0.581 30.009 29.460 -0.053 0.000 1.221 110 W HN -0.337 nan 8.180 nan 0.000 0.519 111 V N 9.057 129.050 119.914 0.132 0.000 2.384 111 V HA 0.380 4.500 4.120 0.000 0.000 0.287 111 V C 0.005 175.962 176.094 -0.228 0.000 1.020 111 V CA -0.815 61.455 62.300 -0.051 0.000 0.850 111 V CB 0.958 32.821 31.823 0.067 0.000 0.987 111 V HN 0.353 nan 8.190 nan 0.000 0.436 112 I N 4.445 124.811 120.570 -0.340 0.000 2.406 112 I HA 0.680 4.850 4.170 0.000 0.000 0.290 112 I C -0.274 175.750 176.117 -0.156 0.000 0.999 112 I CA -0.258 60.847 61.300 -0.326 0.000 1.124 112 I CB 1.988 39.667 38.000 -0.535 0.000 1.289 112 I HN 0.561 nan 8.210 nan 0.000 0.441 113 E N 3.789 123.937 120.200 -0.087 0.000 2.449 113 E HA 0.421 4.771 4.350 0.000 0.000 0.278 113 E C -1.462 175.117 176.600 -0.034 0.000 0.992 113 E CA -0.732 55.640 56.400 -0.046 0.000 0.807 113 E CB 1.841 31.534 29.700 -0.012 0.000 1.350 113 E HN 0.424 nan 8.360 nan 0.000 0.462 114 E N 0.326 120.510 120.200 -0.027 0.000 2.249 114 E HA 0.711 5.061 4.350 0.000 0.000 0.280 114 E C -1.155 175.432 176.600 -0.022 0.000 1.016 114 E CA -0.760 55.622 56.400 -0.031 0.000 0.830 114 E CB 1.589 31.270 29.700 -0.032 0.000 1.081 114 E HN 0.402 nan 8.360 nan 0.000 0.395 115 A N 3.568 126.364 122.820 -0.041 0.000 2.555 115 A HA 0.339 4.659 4.320 0.000 0.000 0.297 115 A C -1.351 176.172 177.584 -0.101 0.000 1.060 115 A CA -0.833 51.183 52.037 -0.035 0.000 0.710 115 A CB 1.453 20.459 19.000 0.010 0.000 1.282 115 A HN 0.544 nan 8.150 nan 0.000 0.399 116 N N 1.679 120.339 118.700 -0.066 0.000 2.400 116 N HA 0.228 4.968 4.740 0.000 0.000 0.288 116 N C 0.490 176.021 175.510 0.035 0.000 1.024 116 N CA -0.501 52.491 53.050 -0.097 0.000 0.894 116 N CB 0.820 39.286 38.487 -0.036 0.000 1.173 116 N HN 0.738 nan 8.380 nan 0.000 0.487 117 W N 2.683 124.026 121.300 0.071 0.000 2.321 117 W HA -0.103 4.557 4.660 0.000 0.000 0.306 117 W C 1.716 178.278 176.519 0.071 0.000 1.217 117 W CA 0.500 57.898 57.345 0.088 0.000 1.257 117 W CB -0.578 28.961 29.460 0.131 0.000 1.145 117 W HN 0.562 nan 8.180 nan 0.000 0.509 118 L N 0.116 121.504 121.223 0.274 0.000 2.456 118 L HA -0.087 4.253 4.340 0.000 0.000 0.224 118 L C 1.657 178.598 176.870 0.118 0.000 1.148 118 L CA 1.652 56.596 54.840 0.173 0.000 0.825 118 L CB -0.881 41.252 42.059 0.125 0.000 0.937 118 L HN -0.003 nan 8.230 nan 0.000 0.450 119 T N -5.386 109.236 114.554 0.112 0.000 3.275 119 T HA 0.134 4.484 4.350 0.000 0.000 0.298 119 T C 1.142 175.895 174.700 0.089 0.000 0.988 119 T CA -0.362 61.786 62.100 0.080 0.000 0.936 119 T CB 0.161 69.060 68.868 0.052 0.000 1.159 119 T HN -0.030 nan 8.240 nan 0.000 0.519 120 L N 3.250 124.550 121.223 0.128 0.000 2.129 120 L HA -0.080 4.261 4.340 0.000 0.000 0.212 120 L C 2.180 179.115 176.870 0.108 0.000 1.087 120 L CA 2.302 57.225 54.840 0.138 0.000 0.757 120 L CB -0.508 41.673 42.059 0.203 0.000 0.896 120 L HN 0.505 nan 8.230 nan 0.000 0.434 121 D N -0.736 119.717 120.400 0.088 0.000 2.178 121 D HA -0.180 4.460 4.640 0.000 0.000 0.201 121 D C 1.776 178.113 176.300 0.062 0.000 0.980 121 D CA 1.801 55.843 54.000 0.070 0.000 0.842 121 D CB -0.204 40.626 40.800 0.050 0.000 0.948 121 D HN 0.402 nan 8.370 nan 0.000 0.472 122 K N 0.228 120.662 120.400 0.056 0.000 2.358 122 K HA 0.119 4.439 4.320 0.000 0.000 0.197 122 K C 1.439 178.067 176.600 0.048 0.000 1.025 122 K CA 0.394 56.709 56.287 0.046 0.000 1.104 122 K CB -0.010 32.512 32.500 0.036 0.000 0.855 122 K HN -0.004 nan 8.250 nan 0.000 0.531 123 D N -0.494 119.940 120.400 0.058 0.000 2.216 123 D HA 0.078 4.718 4.640 0.000 0.000 0.208 123 D C -0.067 176.273 176.300 0.068 0.000 0.960 123 D CA 0.748 54.780 54.000 0.053 0.000 0.861 123 D CB 0.640 41.469 40.800 0.049 0.000 0.985 123 D HN 0.171 nan 8.370 nan 0.000 0.493 124 V N 1.562 121.532 119.914 0.094 0.000 2.384 124 V HA 0.424 4.544 4.120 0.000 0.000 0.287 124 V C 0.416 176.587 176.094 0.128 0.000 1.020 124 V CA -0.899 61.479 62.300 0.129 0.000 0.850 124 V CB 1.054 32.982 31.823 0.176 0.000 0.987 124 V HN 0.147 nan 8.190 nan 0.000 0.436 125 L N 4.119 125.408 121.223 0.109 0.000 2.536 125 L HA 0.333 4.674 4.340 0.000 0.000 0.282 125 L C 1.766 178.686 176.870 0.083 0.000 1.174 125 L CA 0.854 55.740 54.840 0.078 0.000 0.989 125 L CB -0.639 41.449 42.059 0.048 0.000 1.311 125 L HN 1.068 nan 8.230 nan 0.000 0.455 126 S N 2.425 118.185 115.700 0.100 0.000 2.380 126 S HA 0.044 4.514 4.470 0.000 0.000 0.229 126 S C 1.713 176.255 174.600 -0.097 0.000 1.050 126 S CA 2.500 60.747 58.200 0.078 0.000 1.100 126 S CB -0.489 62.764 63.200 0.089 0.000 0.984 126 S HN 2.838 nan 8.310 nan 0.000 0.434 127 G N 0.377 109.146 108.800 -0.053 0.000 2.498 127 G HA2 -0.309 3.652 3.960 0.000 0.000 0.251 127 G HA3 -0.309 3.652 3.960 0.000 0.000 0.251 127 G C 0.611 175.476 174.900 -0.059 0.000 1.170 127 G CA 0.927 45.983 45.100 -0.073 0.000 0.944 127 G HN 1.191 nan 8.290 nan 0.000 0.567 128 D N 0.195 120.552 120.400 -0.072 0.000 2.269 128 D HA 0.529 5.169 4.640 0.000 0.000 0.208 128 D C 2.080 178.360 176.300 -0.033 0.000 0.963 128 D CA 2.411 56.387 54.000 -0.039 0.000 0.864 128 D CB -0.009 40.774 40.800 -0.029 0.000 0.936 128 D HN 2.472 nan 8.370 nan 0.000 0.505 129 G N -2.040 106.704 108.800 -0.094 0.000 2.359 129 G HA2 0.354 4.314 3.960 0.000 0.000 0.314 129 G HA3 0.354 4.314 3.960 0.000 0.000 0.314 129 G C -1.291 173.514 174.900 -0.157 0.000 1.364 129 G CA -0.847 44.227 45.100 -0.044 0.000 0.978 129 G HN 0.305 nan 8.290 nan 0.000 0.615 130 F N 0.240 120.227 119.950 0.063 0.000 2.470 130 F HA 0.451 4.978 4.527 0.000 0.000 0.329 130 F C 1.333 177.174 175.800 0.068 0.000 1.072 130 F CA -0.468 57.572 58.000 0.067 0.000 0.989 130 F CB 1.796 40.836 39.000 0.065 0.000 1.193 130 F HN 0.424 nan 8.300 nan 0.000 0.481 131 D N 1.314 121.874 120.400 0.267 0.000 2.144 131 D HA 0.046 4.686 4.640 0.000 0.000 0.200 131 D C 0.265 176.659 176.300 0.157 0.000 0.978 131 D CA 1.069 55.179 54.000 0.184 0.000 0.833 131 D CB 0.084 40.996 40.800 0.187 0.000 0.961 131 D HN 0.378 nan 8.370 nan 0.000 0.470 132 A N 0.078 122.999 122.820 0.169 0.000 2.459 132 A HA 0.543 4.863 4.320 0.000 0.000 0.296 132 A C -1.000 176.623 177.584 0.065 0.000 1.039 132 A CA -0.626 51.464 52.037 0.088 0.000 0.698 132 A CB 1.785 20.798 19.000 0.022 0.000 1.261 132 A HN -0.103 nan 8.150 nan 0.000 0.405 133 V N 3.560 123.508 119.914 0.057 0.000 2.459 133 V HA 0.616 4.736 4.120 0.000 0.000 0.295 133 V C 0.053 176.164 176.094 0.027 0.000 1.029 133 V CA -0.379 61.921 62.300 -0.001 0.000 0.874 133 V CB 1.299 33.136 31.823 0.023 0.000 0.985 133 V HN 0.878 nan 8.190 nan 0.000 0.438 134 I N 1.574 122.152 120.570 0.015 0.000 2.603 134 I HA 0.837 5.007 4.170 0.000 0.000 0.300 134 I C -0.560 175.614 176.117 0.095 0.000 1.017 134 I CA -0.454 60.884 61.300 0.063 0.000 1.098 134 I CB 2.044 40.074 38.000 0.050 0.000 1.279 134 I HN 0.687 nan 8.210 nan 0.000 0.437 135 C N 7.274 126.647 119.300 0.123 0.000 3.384 135 C HA 0.588 5.048 4.460 0.000 0.000 0.294 135 C C -0.624 174.444 174.990 0.130 0.000 1.062 135 C CA -0.396 58.714 59.018 0.153 0.000 1.325 135 C CB -0.948 26.876 27.740 0.140 0.000 1.793 135 C HN 0.875 nan 8.230 nan 0.000 0.563 136 L N 3.161 124.428 121.223 0.073 0.000 2.421 136 L HA 0.813 5.153 4.340 0.000 0.000 0.267 136 L C 1.429 178.209 176.870 -0.150 0.000 1.036 136 L CA 0.016 54.816 54.840 -0.067 0.000 0.829 136 L CB 0.699 42.626 42.059 -0.221 0.000 1.437 136 L HN 0.714 nan 8.230 nan 0.000 0.488 137 G N 1.051 109.609 108.800 -0.403 0.000 2.221 137 G HA2 -0.345 3.615 3.960 0.000 0.000 0.265 137 G HA3 -0.345 3.615 3.960 0.000 0.000 0.265 137 G C 0.532 175.542 174.900 0.183 0.000 1.041 137 G CA 0.715 45.708 45.100 -0.178 0.000 0.807 137 G HN 0.836 nan 8.290 nan 0.000 0.502 138 N N -1.718 117.127 118.700 0.241 0.000 2.782 138 N HA -0.211 4.529 4.740 0.000 0.000 0.251 138 N C 1.401 177.001 175.510 0.150 0.000 1.101 138 N CA 1.906 55.118 53.050 0.271 0.000 0.764 138 N CB -1.357 37.321 38.487 0.318 0.000 1.122 138 N HN 0.634 nan 8.380 nan 0.000 0.561 139 S N -1.072 114.675 115.700 0.079 0.000 2.453 139 S HA 0.021 4.491 4.470 0.000 0.000 0.231 139 S C 1.275 175.932 174.600 0.094 0.000 1.005 139 S CA 0.739 58.858 58.200 -0.136 0.000 0.949 139 S CB -0.217 63.111 63.200 0.212 0.000 0.774 139 S HN 0.510 nan 8.310 nan 0.000 0.510 140 F N 2.564 122.537 119.950 0.039 0.000 2.325 140 F HA 0.083 4.610 4.527 0.000 0.000 0.299 140 F C 2.121 177.985 175.800 0.106 0.000 1.090 140 F CA 0.673 58.631 58.000 -0.071 0.000 1.392 140 F CB -0.420 38.436 39.000 -0.239 0.000 1.053 140 F HN 0.183 nan 8.300 nan 0.000 0.521 141 A N -0.896 122.074 122.820 0.251 0.000 2.225 141 A HA -0.172 4.148 4.320 0.000 0.000 0.215 141 A C 1.689 179.487 177.584 0.356 0.000 1.164 141 A CA 1.420 53.686 52.037 0.381 0.000 0.710 141 A CB -1.411 17.931 19.000 0.570 0.000 0.780 141 A HN 0.697 nan 8.150 nan 0.000 0.473 142 H N -1.949 117.280 119.070 0.266 0.000 2.462 142 H HA 0.061 4.617 4.556 0.000 0.000 0.292 142 H C 0.376 175.759 175.328 0.091 0.000 1.049 142 H CA 0.088 56.223 56.048 0.145 0.000 1.334 142 H CB 0.093 29.964 29.762 0.181 0.000 1.404 142 H HN 0.412 nan 8.280 nan 0.000 0.544 143 L N 4.056 125.386 121.223 0.179 0.000 2.385 143 L HA 0.175 4.515 4.340 0.000 0.000 0.281 143 L C -2.261 174.688 176.870 0.132 0.000 1.106 143 L CA -2.040 52.864 54.840 0.107 0.000 0.856 143 L CB 0.449 42.506 42.059 -0.004 0.000 1.186 143 L HN -0.102 nan 8.230 nan 0.000 0.453 144 P HA 0.104 nan 4.420 nan 0.000 0.276 144 P C -1.060 176.295 177.300 0.093 0.000 1.261 144 P CA -0.378 62.804 63.100 0.138 0.000 0.800 144 P CB 0.690 32.424 31.700 0.057 0.000 1.066 145 D N 0.190 120.613 120.400 0.039 0.000 2.767 145 D HA 0.108 4.748 4.640 0.000 0.000 0.241 145 D C 0.789 177.111 176.300 0.035 0.000 1.187 145 D CA -0.359 53.559 54.000 -0.137 0.000 0.999 145 D CB -1.185 39.610 40.800 -0.008 0.000 1.042 145 D HN 0.095 nan 8.370 nan 0.000 0.510 146 C N 1.006 120.309 119.300 0.004 0.000 2.425 146 C HA -0.022 4.438 4.460 0.000 0.000 0.277 146 C C 1.994 177.001 174.990 0.028 0.000 1.280 146 C CA 0.630 59.673 59.018 0.042 0.000 1.744 146 C CB -0.393 27.360 27.740 0.023 0.000 1.989 146 C HN 0.453 nan 8.230 nan 0.000 0.491 147 K N -0.893 119.501 120.400 -0.010 0.000 2.437 147 K HA 0.307 4.628 4.320 0.000 0.000 0.205 147 K C 1.213 177.800 176.600 -0.021 0.000 1.026 147 K CA 0.725 57.003 56.287 -0.015 0.000 1.153 147 K CB -0.078 32.410 32.500 -0.020 0.000 0.863 147 K HN 0.476 nan 8.250 nan 0.000 0.502 148 G N 1.119 109.914 108.800 -0.008 0.000 3.206 148 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 148 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 148 G C -0.334 174.559 174.900 -0.012 0.000 1.350 148 G CA 0.142 45.238 45.100 -0.008 0.000 0.836 148 G HN 0.569 nan 8.290 nan 0.000 0.548 149 D N 1.514 121.896 120.400 -0.030 0.000 2.368 149 D HA 0.398 5.038 4.640 0.000 0.000 0.240 149 D C 0.825 177.073 176.300 -0.086 0.000 1.169 149 D CA -0.073 53.907 54.000 -0.034 0.000 0.906 149 D CB 0.303 41.085 40.800 -0.030 0.000 1.187 149 D HN 0.509 nan 8.370 nan 0.000 0.435 150 Q N 0.023 119.768 119.800 -0.092 0.000 2.265 150 Q HA -0.008 4.332 4.340 0.000 0.000 0.217 150 Q C 1.392 177.280 176.000 -0.187 0.000 0.916 150 Q CA -0.085 55.579 55.803 -0.233 0.000 0.948 150 Q CB -0.085 28.591 28.738 -0.104 0.000 1.020 150 Q HN 0.630 nan 8.270 nan 0.000 0.462 151 S N 0.131 115.760 115.700 -0.118 0.000 2.392 151 S HA -0.271 4.199 4.470 0.000 0.000 0.232 151 S C 1.433 176.011 174.600 -0.037 0.000 1.041 151 S CA 1.573 59.738 58.200 -0.058 0.000 1.026 151 S CB -0.009 63.166 63.200 -0.041 0.000 0.845 151 S HN 0.498 nan 8.310 nan 0.000 0.465 152 E N 0.146 120.299 120.200 -0.078 0.000 2.216 152 E HA -0.038 4.312 4.350 0.000 0.000 0.192 152 E C 1.963 178.635 176.600 0.121 0.000 0.988 152 E CA 1.015 57.417 56.400 0.004 0.000 0.834 152 E CB -0.259 29.435 29.700 -0.011 0.000 0.772 152 E HN 0.790 nan 8.360 nan 0.000 0.479 153 H N 0.320 119.395 119.070 0.007 0.000 2.326 153 H HA 0.000 4.556 4.556 0.000 0.000 0.301 153 H C 2.193 177.584 175.328 0.105 0.000 1.081 153 H CA 0.658 56.766 56.048 0.099 0.000 1.334 153 H CB 0.117 29.929 29.762 0.082 0.000 1.385 153 H HN -0.053 nan 8.280 nan 0.000 0.504 154 R N 0.334 120.924 120.500 0.150 0.000 2.152 154 R HA -0.132 4.208 4.340 0.000 0.000 0.232 154 R C 2.078 178.388 176.300 0.016 0.000 1.117 154 R CA 0.870 56.992 56.100 0.037 0.000 0.981 154 R CB -0.044 30.259 30.300 0.005 0.000 0.870 154 R HN 0.197 nan 8.270 nan 0.000 0.451 155 L N -0.365 120.890 121.223 0.053 0.000 2.127 155 L HA 0.139 4.479 4.340 0.000 0.000 0.203 155 L C 2.081 178.994 176.870 0.073 0.000 1.080 155 L CA 1.628 56.495 54.840 0.046 0.000 0.768 155 L CB -0.485 41.607 42.059 0.054 0.000 0.924 155 L HN 0.063 nan 8.230 nan 0.000 0.444 156 A N -0.044 122.862 122.820 0.143 0.000 1.883 156 A HA -0.205 4.115 4.320 0.000 0.000 0.217 156 A C 2.235 179.829 177.584 0.016 0.000 1.186 156 A CA 2.301 54.447 52.037 0.183 0.000 0.624 156 A CB -1.010 18.177 19.000 0.311 0.000 0.822 156 A HN 0.493 nan 8.150 nan 0.000 0.444 157 L N -0.709 120.482 121.223 -0.052 0.000 2.056 157 L HA -0.160 4.181 4.340 0.000 0.000 0.207 157 L C 3.195 179.907 176.870 -0.263 0.000 1.078 157 L CA 1.712 56.386 54.840 -0.277 0.000 0.749 157 L CB -0.676 41.149 42.059 -0.389 0.000 0.901 157 L HN 0.500 nan 8.230 nan 0.000 0.433 158 K N 0.339 120.630 120.400 -0.183 0.000 2.063 158 K HA -0.207 4.113 4.320 0.000 0.000 0.208 158 K C 1.663 178.160 176.600 -0.172 0.000 1.048 158 K CA 1.986 58.155 56.287 -0.196 0.000 0.928 158 K CB -1.252 31.180 32.500 -0.113 0.000 0.713 158 K HN 0.511 nan 8.250 nan 0.000 0.442 159 N N -0.185 118.463 118.700 -0.086 0.000 2.062 159 N HA -0.061 4.679 4.740 0.000 0.000 0.191 159 N C 2.023 177.513 175.510 -0.033 0.000 1.042 159 N CA 1.542 54.578 53.050 -0.024 0.000 0.845 159 N CB -0.209 38.312 38.487 0.057 0.000 1.024 159 N HN 0.335 nan 8.380 nan 0.000 0.424 160 I N 1.870 122.408 120.570 -0.054 0.000 2.143 160 I HA -0.335 3.835 4.170 0.000 0.000 0.245 160 I C 2.498 178.545 176.117 -0.117 0.000 1.068 160 I CA 1.414 62.674 61.300 -0.066 0.000 1.326 160 I CB -0.307 37.593 38.000 -0.166 0.000 1.028 160 I HN 0.152 nan 8.210 nan 0.000 0.412 161 A N -0.160 122.487 122.820 -0.288 0.000 1.978 161 A HA -0.253 4.067 4.320 0.000 0.000 0.220 161 A C 2.432 179.857 177.584 -0.265 0.000 1.170 161 A CA 2.109 53.834 52.037 -0.519 0.000 0.636 161 A CB -0.923 17.358 19.000 -1.198 0.000 0.810 161 A HN 0.538 nan 8.150 nan 0.000 0.448 162 S N -1.006 114.599 115.700 -0.158 0.000 2.507 162 S HA -0.084 4.386 4.470 0.000 0.000 0.235 162 S C 1.712 176.337 174.600 0.042 0.000 0.988 162 S CA 1.358 59.529 58.200 -0.049 0.000 0.944 162 S CB -0.431 62.752 63.200 -0.029 0.000 0.762 162 S HN 0.397 nan 8.310 nan 0.000 0.526 163 M N 1.514 121.160 119.600 0.078 0.000 2.506 163 M HA 0.224 4.704 4.480 0.000 0.000 0.260 163 M C 0.312 176.764 176.300 0.254 0.000 1.104 163 M CA 0.307 55.730 55.300 0.205 0.000 1.112 163 M CB -0.752 31.968 32.600 0.200 0.000 1.401 163 M HN 0.122 nan 8.290 nan 0.000 0.473 164 V N 1.793 121.811 119.914 0.173 0.000 2.488 164 V HA 0.173 4.293 4.120 0.000 0.000 0.277 164 V C 1.026 177.218 176.094 0.164 0.000 1.046 164 V CA -0.665 61.756 62.300 0.202 0.000 0.986 164 V CB 0.474 32.448 31.823 0.251 0.000 0.989 164 V HN 0.293 nan 8.190 nan 0.000 0.475 165 R N 4.411 124.998 120.500 0.146 0.000 2.756 165 R HA 0.141 4.481 4.340 0.000 0.000 0.264 165 R C -2.284 174.075 176.300 0.098 0.000 1.026 165 R CA -1.226 54.932 56.100 0.096 0.000 1.121 165 R CB 0.365 30.711 30.300 0.077 0.000 0.999 165 R HN 0.472 nan 8.270 nan 0.000 0.449 166 P HA -0.015 nan 4.420 nan 0.000 0.265 166 P C -0.006 177.330 177.300 0.059 0.000 1.193 166 P CA 0.745 63.887 63.100 0.070 0.000 0.765 166 P CB 0.581 32.313 31.700 0.053 0.000 0.823 167 G N 1.835 110.665 108.800 0.050 0.000 2.179 167 G HA2 -0.129 3.831 3.960 0.000 0.000 0.257 167 G HA3 -0.129 3.831 3.960 0.000 0.000 0.257 167 G C 0.534 175.456 174.900 0.035 0.000 1.010 167 G CA -0.053 45.069 45.100 0.037 0.000 0.736 167 G HN 0.887 nan 8.290 nan 0.000 0.513 168 G N -1.635 107.193 108.800 0.047 0.000 2.601 168 G HA2 0.753 4.713 3.960 0.000 0.000 0.317 168 G HA3 0.753 4.713 3.960 0.000 0.000 0.317 168 G C -0.985 173.923 174.900 0.013 0.000 1.246 168 G CA -1.011 44.120 45.100 0.052 0.000 1.012 168 G HN 0.503 nan 8.290 nan 0.000 0.494 169 L N -0.170 121.063 121.223 0.017 0.000 2.322 169 L HA 0.575 4.915 4.340 0.000 0.000 0.281 169 L C -0.688 176.226 176.870 0.073 0.000 1.014 169 L CA -0.862 53.965 54.840 -0.021 0.000 0.815 169 L CB 1.613 43.614 42.059 -0.098 0.000 1.247 169 L HN 0.382 nan 8.230 nan 0.000 0.421 170 L N 5.212 126.500 121.223 0.108 0.000 2.305 170 L HA 0.642 4.982 4.340 0.000 0.000 0.284 170 L C -0.997 175.960 176.870 0.144 0.000 1.013 170 L CA -0.294 54.646 54.840 0.167 0.000 0.819 170 L CB 1.667 43.921 42.059 0.325 0.000 1.227 170 L HN 0.295 nan 8.230 nan 0.000 0.417 171 V N 7.137 127.135 119.914 0.140 0.000 2.334 171 V HA 0.514 4.634 4.120 0.000 0.000 0.281 171 V C -0.149 176.072 176.094 0.212 0.000 1.016 171 V CA -0.383 62.037 62.300 0.200 0.000 0.832 171 V CB 1.123 33.071 31.823 0.208 0.000 0.999 171 V HN 0.721 nan 8.190 nan 0.000 0.439 172 I N 4.921 125.640 120.570 0.248 0.000 2.569 172 I HA 0.590 4.760 4.170 0.000 0.000 0.290 172 I C -1.346 174.928 176.117 0.263 0.000 1.088 172 I CA -0.289 61.140 61.300 0.215 0.000 1.047 172 I CB 2.246 40.340 38.000 0.157 0.000 1.237 172 I HN 0.800 nan 8.210 nan 0.000 0.421 173 D N 5.042 125.548 120.400 0.176 0.000 2.497 173 D HA 0.596 5.236 4.640 0.000 0.000 0.243 173 D C -1.288 175.049 176.300 0.062 0.000 1.039 173 D CA -0.199 53.870 54.000 0.114 0.000 1.052 173 D CB 1.659 42.547 40.800 0.148 0.000 1.344 173 D HN 0.675 nan 8.370 nan 0.000 0.553 174 H N -3.138 115.941 119.070 0.015 0.000 3.094 174 H HA 0.517 5.073 4.556 0.000 0.000 0.346 174 H C -0.723 174.566 175.328 -0.065 0.000 1.238 174 H CA -1.081 54.966 56.048 -0.002 0.000 1.209 174 H CB 0.900 30.566 29.762 -0.160 0.000 1.911 174 H HN 0.402 nan 8.280 nan 0.000 0.540 175 R N 0.863 121.245 120.500 -0.197 0.000 2.756 175 R HA 0.026 4.366 4.340 0.000 0.000 0.264 175 R C 0.042 176.044 176.300 -0.497 0.000 1.026 175 R CA -0.263 55.381 56.100 -0.759 0.000 1.121 175 R CB 0.270 29.936 30.300 -1.056 0.000 0.999 175 R HN 0.727 nan 8.270 nan 0.000 0.449 176 N N 2.818 121.176 118.700 -0.570 0.000 2.434 176 N HA -0.074 4.666 4.740 0.000 0.000 0.273 176 N C -0.465 174.960 175.510 -0.142 0.000 1.210 176 N CA 0.485 53.403 53.050 -0.220 0.000 0.992 176 N CB 0.104 38.345 38.487 -0.410 0.000 1.355 176 N HN 0.502 nan 8.380 nan 0.000 0.495 177 Y N 1.072 121.477 120.300 0.175 0.000 2.523 177 Y HA 0.047 4.597 4.550 0.000 0.000 0.279 177 Y C 1.300 177.257 175.900 0.095 0.000 1.139 177 Y CA 0.185 58.342 58.100 0.095 0.000 1.296 177 Y CB 0.381 38.888 38.460 0.080 0.000 1.045 177 Y HN 0.452 nan 8.280 nan 0.000 0.538 178 D N -1.183 119.384 120.400 0.279 0.000 2.117 178 D HA -0.226 4.414 4.640 0.000 0.000 0.198 178 D C 1.706 178.101 176.300 0.158 0.000 0.982 178 D CA 1.316 55.441 54.000 0.207 0.000 0.828 178 D CB -0.457 40.485 40.800 0.237 0.000 0.967 178 D HN 0.295 nan 8.370 nan 0.000 0.464 179 Y N 1.047 121.370 120.300 0.038 0.000 2.133 179 Y HA -0.139 4.411 4.550 0.000 0.000 0.287 179 Y C 2.012 177.893 175.900 -0.031 0.000 1.134 179 Y CA 1.229 59.312 58.100 -0.029 0.000 1.133 179 Y CB -0.352 38.043 38.460 -0.109 0.000 0.987 179 Y HN -0.084 nan 8.280 nan 0.000 0.502 180 I N -0.218 120.370 120.570 0.030 0.000 2.118 180 I HA -0.397 3.773 4.170 0.000 0.000 0.241 180 I C 2.348 178.431 176.117 -0.055 0.000 1.070 180 I CA 1.725 63.012 61.300 -0.023 0.000 1.327 180 I CB -0.577 37.459 38.000 0.060 0.000 1.034 180 I HN 0.251 nan 8.210 nan 0.000 0.405 181 L N 0.180 121.410 121.223 0.011 0.000 2.042 181 L HA -0.226 4.114 4.340 0.000 0.000 0.210 181 L C 2.771 179.596 176.870 -0.075 0.000 1.076 181 L CA 1.832 56.660 54.840 -0.020 0.000 0.749 181 L CB -0.894 41.170 42.059 0.009 0.000 0.893 181 L HN 0.406 nan 8.230 nan 0.000 0.432 182 S N -1.604 114.030 115.700 -0.109 0.000 2.406 182 S HA -0.131 4.339 4.470 0.000 0.000 0.228 182 S C 1.886 176.360 174.600 -0.210 0.000 1.020 182 S CA 1.464 59.581 58.200 -0.137 0.000 0.965 182 S CB -0.383 62.745 63.200 -0.119 0.000 0.798 182 S HN 0.353 nan 8.310 nan 0.000 0.488 183 T N 0.577 114.930 114.554 -0.335 0.000 2.852 183 T HA 0.389 4.739 4.350 0.000 0.000 0.256 183 T C 1.634 176.224 174.700 -0.184 0.000 1.038 183 T CA 1.129 63.031 62.100 -0.330 0.000 1.141 183 T CB -0.756 67.781 68.868 -0.550 0.000 0.869 183 T HN 0.915 nan 8.240 nan 0.000 0.439 184 G N 0.054 108.766 108.800 -0.148 0.000 2.195 184 G HA2 -0.239 3.722 3.960 0.000 0.000 0.246 184 G HA3 -0.239 3.722 3.960 0.000 0.000 0.246 184 G C 0.251 175.102 174.900 -0.081 0.000 0.984 184 G CA -0.023 45.022 45.100 -0.093 0.000 0.633 184 G HN 0.614 nan 8.290 nan 0.000 0.525 185 C N 1.093 120.335 119.300 -0.095 0.000 2.456 185 C HA 0.869 5.329 4.460 0.000 0.000 0.325 185 C C 0.715 175.671 174.990 -0.057 0.000 1.217 185 C CA 0.054 59.028 59.018 -0.072 0.000 1.687 185 C CB 1.327 29.029 27.740 -0.063 0.000 2.270 185 C HN 1.176 nan 8.230 nan 0.000 0.499 186 A N 4.326 127.108 122.820 -0.064 0.000 2.273 186 A HA 0.676 4.996 4.320 0.000 0.000 0.320 186 A C -2.610 174.931 177.584 -0.071 0.000 1.358 186 A CA -1.024 50.968 52.037 -0.076 0.000 0.910 186 A CB -0.140 18.798 19.000 -0.104 0.000 1.159 186 A HN 0.711 nan 8.150 nan 0.000 0.526 187 P HA 0.259 nan 4.420 nan 0.000 0.268 187 P C -2.481 174.812 177.300 -0.012 0.000 1.204 187 P CA -0.658 62.429 63.100 -0.023 0.000 0.768 187 P CB 0.198 31.888 31.700 -0.016 0.000 0.842 188 P HA 0.171 nan 4.420 nan 0.000 0.281 188 P C 0.312 177.662 177.300 0.084 0.000 1.249 188 P CA -0.081 63.060 63.100 0.067 0.000 0.810 188 P CB 0.638 32.378 31.700 0.067 0.000 1.008 189 G N 2.275 111.155 108.800 0.135 0.000 2.338 189 G HA2 -0.218 3.742 3.960 0.000 0.000 0.296 189 G HA3 -0.218 3.742 3.960 0.000 0.000 0.296 189 G C 0.429 175.377 174.900 0.080 0.000 1.040 189 G CA -0.062 45.110 45.100 0.120 0.000 1.004 189 G HN 0.576 nan 8.290 nan 0.000 0.509 190 K N 0.037 120.487 120.400 0.083 0.000 2.478 190 K HA 0.134 4.454 4.320 0.000 0.000 0.205 190 K C 0.626 177.292 176.600 0.109 0.000 1.033 190 K CA -0.775 55.544 56.287 0.053 0.000 1.091 190 K CB 0.236 32.733 32.500 -0.006 0.000 0.844 190 K HN 0.412 nan 8.250 nan 0.000 0.507 191 N N 2.291 121.080 118.700 0.148 0.000 2.359 191 N HA -0.068 4.672 4.740 0.000 0.000 0.261 191 N C 0.887 176.321 175.510 -0.126 0.000 1.267 191 N CA 0.190 53.300 53.050 0.100 0.000 0.864 191 N CB 0.595 39.189 38.487 0.177 0.000 1.063 191 N HN 0.243 nan 8.380 nan 0.000 0.474 192 I N 1.202 121.463 120.570 -0.515 0.000 3.860 192 I HA 0.109 4.280 4.170 0.000 0.000 0.319 192 I C 0.473 176.211 176.117 -0.631 0.000 1.279 192 I CA 0.061 60.981 61.300 -0.634 0.000 1.220 192 I CB -0.123 37.239 38.000 -1.064 0.000 1.027 192 I HN 0.294 nan 8.210 nan 0.000 0.428 193 Y N 0.571 120.624 120.300 -0.410 0.000 2.301 193 Y HA 0.252 4.802 4.550 0.000 0.000 0.295 193 Y C 0.184 175.756 175.900 -0.546 0.000 1.126 193 Y CA 0.359 58.114 58.100 -0.576 0.000 1.154 193 Y CB -0.069 37.922 38.460 -0.782 0.000 1.075 193 Y HN -0.003 nan 8.280 nan 0.000 0.534 194 Y N 0.257 120.630 120.300 0.122 0.000 2.327 194 Y HA 0.521 5.072 4.550 0.000 0.000 0.325 194 Y C 0.232 176.162 175.900 0.049 0.000 0.999 194 Y CA -1.762 56.396 58.100 0.096 0.000 1.195 194 Y CB 0.541 39.045 38.460 0.073 0.000 1.132 194 Y HN -0.155 nan 8.280 nan 0.000 0.455 195 K N 1.329 121.819 120.400 0.150 0.000 2.412 195 K HA 0.460 4.780 4.320 0.000 0.000 0.281 195 K C 0.035 176.700 176.600 0.108 0.000 1.027 195 K CA -0.384 55.963 56.287 0.100 0.000 0.989 195 K CB -0.059 32.481 32.500 0.068 0.000 0.935 195 K HN 0.658 nan 8.250 nan 0.000 0.475 196 S N 2.553 118.310 115.700 0.095 0.000 2.439 196 S HA 0.164 4.634 4.470 0.000 0.000 0.282 196 S C -0.281 174.362 174.600 0.073 0.000 1.170 196 S CA -0.740 57.513 58.200 0.088 0.000 1.054 196 S CB 0.899 64.166 63.200 0.112 0.000 0.956 196 S HN 0.690 nan 8.310 nan 0.000 0.490 197 D N 1.818 122.252 120.400 0.057 0.000 2.325 197 D HA 0.080 4.720 4.640 0.000 0.000 0.234 197 D C -0.208 176.124 176.300 0.054 0.000 1.122 197 D CA 0.181 54.210 54.000 0.048 0.000 0.850 197 D CB 0.081 40.902 40.800 0.034 0.000 0.921 197 D HN 0.288 nan 8.370 nan 0.000 0.513 198 L N 0.732 122.000 121.223 0.074 0.000 2.388 198 L HA 0.232 4.572 4.340 0.000 0.000 0.267 198 L C -0.385 176.559 176.870 0.124 0.000 0.995 198 L CA -0.286 54.609 54.840 0.093 0.000 0.864 198 L CB 1.947 44.064 42.059 0.097 0.000 1.216 198 L HN -0.344 nan 8.230 nan 0.000 0.430 199 T N 5.733 120.355 114.554 0.113 0.000 2.784 199 T HA 0.245 4.595 4.350 0.000 0.000 0.291 199 T C -0.403 174.391 174.700 0.157 0.000 0.942 199 T CA 0.200 62.374 62.100 0.123 0.000 1.161 199 T CB -0.310 68.623 68.868 0.108 0.000 0.885 199 T HN 0.631 nan 8.240 nan 0.000 0.534 200 K N 3.433 123.933 120.400 0.167 0.000 2.525 200 K HA 0.415 4.735 4.320 0.000 0.000 0.254 200 K C -1.951 174.742 176.600 0.154 0.000 0.934 200 K CA -0.923 55.483 56.287 0.198 0.000 0.802 200 K CB 2.108 34.770 32.500 0.270 0.000 1.295 200 K HN 0.287 nan 8.250 nan 0.000 0.433 201 D N 3.756 124.225 120.400 0.116 0.000 2.278 201 D HA 0.484 5.124 4.640 0.000 0.000 0.245 201 D C -0.803 175.474 176.300 -0.039 0.000 1.052 201 D CA -0.471 53.548 54.000 0.031 0.000 0.834 201 D CB 1.173 41.975 40.800 0.004 0.000 1.194 201 D HN 0.571 nan 8.370 nan 0.000 0.481 202 I N 1.897 122.414 120.570 -0.088 0.000 2.465 202 I HA 0.214 4.384 4.170 0.000 0.000 0.291 202 I C -0.101 175.911 176.117 -0.175 0.000 1.014 202 I CA -0.536 60.641 61.300 -0.204 0.000 1.093 202 I CB 2.395 40.244 38.000 -0.252 0.000 1.267 202 I HN 0.107 nan 8.210 nan 0.000 0.431 203 T N 3.788 118.217 114.554 -0.209 0.000 2.791 203 T HA 0.319 4.669 4.350 0.000 0.000 0.288 203 T C -0.203 174.402 174.700 -0.159 0.000 0.999 203 T CA -0.356 61.652 62.100 -0.153 0.000 0.952 203 T CB 1.109 69.902 68.868 -0.125 0.000 0.938 203 T HN 0.461 nan 8.240 nan 0.000 0.444 204 T N 3.624 118.106 114.554 -0.120 0.000 2.771 204 T HA 0.481 4.831 4.350 0.000 0.000 0.291 204 T C -0.086 174.573 174.700 -0.069 0.000 0.954 204 T CA -0.662 61.381 62.100 -0.096 0.000 1.045 204 T CB 0.629 69.450 68.868 -0.079 0.000 0.917 204 T HN 0.514 nan 8.240 nan 0.000 0.484 205 S N 2.331 117.999 115.700 -0.054 0.000 2.519 205 S HA 0.578 5.048 4.470 0.000 0.000 0.309 205 S C -0.326 174.254 174.600 -0.033 0.000 1.100 205 S CA -0.882 57.292 58.200 -0.043 0.000 1.059 205 S CB 1.428 64.603 63.200 -0.042 0.000 1.008 205 S HN 0.470 nan 8.310 nan 0.000 0.478 206 V N 3.700 123.593 119.914 -0.036 0.000 2.398 206 V HA 0.456 4.576 4.120 0.000 0.000 0.286 206 V C -0.491 175.582 176.094 -0.034 0.000 1.026 206 V CA -0.743 61.533 62.300 -0.040 0.000 0.868 206 V CB 1.343 33.140 31.823 -0.043 0.000 0.982 206 V HN 0.780 nan 8.190 nan 0.000 0.443 207 L N 4.909 126.112 121.223 -0.033 0.000 2.272 207 L HA 0.646 4.986 4.340 0.000 0.000 0.289 207 L C 0.150 177.020 176.870 -0.000 0.000 1.032 207 L CA 0.618 55.454 54.840 -0.007 0.000 0.810 207 L CB 1.651 43.724 42.059 0.023 0.000 1.205 207 L HN 0.724 nan 8.230 nan 0.000 0.422 208 T N 4.801 119.351 114.554 -0.006 0.000 2.809 208 T HA 0.507 4.857 4.350 0.000 0.000 0.296 208 T C -0.658 174.032 174.700 -0.016 0.000 1.015 208 T CA -0.328 61.766 62.100 -0.009 0.000 0.954 208 T CB 1.085 69.940 68.868 -0.022 0.000 0.950 208 T HN 0.291 nan 8.240 nan 0.000 0.450 209 V N 5.140 125.039 119.914 -0.025 0.000 2.370 209 V HA 0.332 4.453 4.120 0.000 0.000 0.283 209 V C 0.439 176.499 176.094 -0.058 0.000 1.023 209 V CA -1.016 61.244 62.300 -0.066 0.000 0.857 209 V CB 0.997 32.722 31.823 -0.163 0.000 0.985 209 V HN 0.939 nan 8.190 nan 0.000 0.443 210 N N 4.170 122.842 118.700 -0.047 0.000 2.686 210 N HA -0.285 4.455 4.740 0.000 0.000 0.261 210 N C 0.951 176.446 175.510 -0.025 0.000 1.001 210 N CA 1.552 54.580 53.050 -0.036 0.000 0.764 210 N CB -1.168 37.295 38.487 -0.040 0.000 0.898 210 N HN 1.380 nan 8.380 nan 0.000 0.544 211 N N -1.613 117.075 118.700 -0.021 0.000 2.714 211 N HA -0.303 4.437 4.740 0.000 0.000 0.250 211 N C 0.074 175.578 175.510 -0.009 0.000 1.117 211 N CA 2.026 55.068 53.050 -0.014 0.000 0.719 211 N CB -1.600 36.881 38.487 -0.010 0.000 1.081 211 N HN 0.802 nan 8.380 nan 0.000 0.557 212 K N -0.267 120.126 120.400 -0.011 0.000 2.545 212 K HA 0.734 5.054 4.320 0.000 0.000 0.252 212 K C 0.224 176.819 176.600 -0.008 0.000 0.948 212 K CA 0.196 56.483 56.287 -0.001 0.000 0.827 212 K CB 1.374 33.883 32.500 0.015 0.000 1.128 212 K HN 0.949 nan 8.250 nan 0.000 0.429 213 A N 2.899 125.696 122.820 -0.038 0.000 2.567 213 A HA -0.021 4.300 4.320 0.000 0.000 0.240 213 A C 0.191 177.692 177.584 -0.138 0.000 1.053 213 A CA 0.689 52.670 52.037 -0.093 0.000 0.755 213 A CB -0.001 18.919 19.000 -0.134 0.000 0.978 213 A HN 1.012 nan 8.150 nan 0.000 0.507 214 H N 1.275 120.191 119.070 -0.256 0.000 3.266 214 H HA 0.521 5.077 4.556 0.000 0.000 0.246 214 H C -0.054 175.084 175.328 -0.316 0.000 0.998 214 H CA 0.655 56.540 56.048 -0.271 0.000 1.152 214 H CB 0.352 30.053 29.762 -0.100 0.000 1.466 214 H HN 0.623 nan 8.280 nan 0.000 0.481 215 M N 0.974 120.375 119.600 -0.332 0.000 2.414 215 M HA 0.397 4.877 4.480 0.000 0.000 0.287 215 M C -1.968 174.235 176.300 -0.161 0.000 1.181 215 M CA -0.875 54.258 55.300 -0.278 0.000 0.933 215 M CB 2.550 35.043 32.600 -0.179 0.000 1.732 215 M HN -0.128 nan 8.290 nan 0.000 0.486 216 V N 2.608 122.463 119.914 -0.098 0.000 2.407 216 V HA 0.513 4.633 4.120 0.000 0.000 0.291 216 V C -0.521 175.643 176.094 0.118 0.000 1.018 216 V CA -0.363 61.944 62.300 0.011 0.000 0.842 216 V CB 1.997 33.852 31.823 0.054 0.000 0.996 216 V HN 0.872 nan 8.190 nan 0.000 0.426 217 T N 7.014 121.603 114.554 0.058 0.000 2.770 217 T HA 0.622 4.972 4.350 0.000 0.000 0.283 217 T C -0.374 174.338 174.700 0.020 0.000 0.988 217 T CA -0.271 61.862 62.100 0.054 0.000 0.957 217 T CB 0.748 69.613 68.868 -0.005 0.000 0.930 217 T HN 0.335 nan 8.240 nan 0.000 0.443 218 L N 3.598 124.844 121.223 0.038 0.000 2.296 218 L HA 0.482 4.822 4.340 0.000 0.000 0.286 218 L C -0.131 176.564 176.870 -0.292 0.000 1.023 218 L CA -0.882 53.842 54.840 -0.194 0.000 0.812 218 L CB 1.262 43.117 42.059 -0.341 0.000 1.223 218 L HN 0.548 nan 8.230 nan 0.000 0.421 219 D N 3.450 123.656 120.400 -0.324 0.000 2.412 219 D HA 0.246 4.886 4.640 0.000 0.000 0.224 219 D C -0.801 175.257 176.300 -0.404 0.000 1.093 219 D CA -0.236 53.592 54.000 -0.287 0.000 0.850 219 D CB 1.237 41.938 40.800 -0.164 0.000 1.046 219 D HN 0.251 nan 8.370 nan 0.000 0.507 220 Y N 0.778 120.754 120.300 -0.540 0.000 2.316 220 Y HA 0.176 4.726 4.550 0.000 0.000 0.331 220 Y C 1.155 176.871 175.900 -0.305 0.000 1.083 220 Y CA -0.171 57.609 58.100 -0.534 0.000 1.206 220 Y CB 1.244 39.085 38.460 -1.032 0.000 1.195 220 Y HN 0.046 nan 8.280 nan 0.000 0.497 221 T N 4.029 118.597 114.554 0.024 0.000 2.893 221 T HA 0.420 4.771 4.350 0.000 0.000 0.324 221 T C -0.537 174.280 174.700 0.196 0.000 1.082 221 T CA -0.573 61.584 62.100 0.094 0.000 0.983 221 T CB 0.029 68.909 68.868 0.020 0.000 1.005 221 T HN 0.272 nan 8.240 nan 0.000 0.475 222 V N 4.714 124.789 119.914 0.268 0.000 2.539 222 V HA 0.374 4.494 4.120 0.000 0.000 0.292 222 V C 0.402 176.669 176.094 0.287 0.000 1.045 222 V CA -1.059 61.409 62.300 0.280 0.000 0.945 222 V CB 1.576 33.576 31.823 0.295 0.000 0.993 222 V HN 0.877 nan 8.190 nan 0.000 0.464 223 Q N 3.126 123.078 119.800 0.253 0.000 2.288 223 Q HA 0.636 4.976 4.340 0.000 0.000 0.254 223 Q C -0.790 175.219 176.000 0.014 0.000 0.932 223 Q CA -0.349 55.508 55.803 0.090 0.000 0.902 223 Q CB 1.743 30.517 28.738 0.059 0.000 1.203 223 Q HN 0.459 nan 8.270 nan 0.000 0.415 224 V N 3.881 123.758 119.914 -0.062 0.000 2.612 224 V HA 0.369 4.489 4.120 0.000 0.000 0.301 224 V C -2.075 173.991 176.094 -0.046 0.000 1.046 224 V CA -2.570 59.715 62.300 -0.025 0.000 0.946 224 V CB 1.420 33.241 31.823 -0.003 0.000 1.003 224 V HN 0.890 nan 8.190 nan 0.000 0.459 225 P HA 0.009 nan 4.420 nan 0.000 0.235 225 P C 0.961 178.241 177.300 -0.033 0.000 1.068 225 P CA 1.601 64.689 63.100 -0.020 0.000 0.934 225 P CB -0.432 31.264 31.700 -0.008 0.000 0.863 226 G N 1.786 110.560 108.800 -0.043 0.000 2.623 226 G HA2 -0.393 3.567 3.960 0.000 0.000 0.241 226 G HA3 -0.393 3.567 3.960 0.000 0.000 0.241 226 G C 0.850 175.714 174.900 -0.059 0.000 1.114 226 G CA 1.272 46.346 45.100 -0.044 0.000 0.682 226 G HN 0.849 nan 8.290 nan 0.000 0.524 236 S N 2.348 118.209 115.700 0.268 0.000 2.600 236 S HA 0.676 5.146 4.470 0.000 0.000 0.300 236 S C -1.099 173.642 174.600 0.235 0.000 1.087 236 S CA -0.839 57.490 58.200 0.215 0.000 0.965 236 S CB 2.476 65.786 63.200 0.184 0.000 1.089 236 S HN 0.501 nan 8.310 nan 0.000 0.496 237 K N 1.388 121.914 120.400 0.210 0.000 2.316 237 K HA 0.675 4.995 4.320 0.000 0.000 0.251 237 K C -1.511 175.265 176.600 0.293 0.000 0.934 237 K CA -0.595 55.803 56.287 0.185 0.000 0.802 237 K CB 1.272 33.831 32.500 0.097 0.000 1.171 237 K HN 0.564 nan 8.250 nan 0.000 0.426 238 F N -0.045 119.979 119.950 0.122 0.000 2.685 238 F HA 0.625 5.152 4.527 0.000 0.000 0.315 238 F C -1.361 174.523 175.800 0.140 0.000 1.126 238 F CA -1.217 56.847 58.000 0.107 0.000 0.950 238 F CB 1.249 40.324 39.000 0.125 0.000 1.360 238 F HN 0.417 nan 8.300 nan 0.000 0.469 239 R N 2.336 122.935 120.500 0.166 0.000 2.673 239 R HA 0.853 5.193 4.340 0.000 0.000 0.281 239 R C -2.436 173.955 176.300 0.151 0.000 0.991 239 R CA -0.707 55.424 56.100 0.053 0.000 0.896 239 R CB 2.063 32.365 30.300 0.004 0.000 1.201 239 R HN 0.984 nan 8.270 nan 0.000 0.457 240 L N 1.818 123.129 121.223 0.146 0.000 2.434 240 L HA 0.478 4.818 4.340 0.000 0.000 0.260 240 L C -0.843 175.996 176.870 -0.052 0.000 0.983 240 L CA -0.855 54.028 54.840 0.073 0.000 0.820 240 L CB 2.882 45.092 42.059 0.252 0.000 1.361 240 L HN 0.693 nan 8.230 nan 0.000 0.410 241 S N 0.307 115.830 115.700 -0.296 0.000 2.566 241 S HA 0.811 5.281 4.470 0.000 0.000 0.298 241 S C -1.594 172.691 174.600 -0.525 0.000 1.083 241 S CA -0.480 57.571 58.200 -0.248 0.000 0.978 241 S CB 1.685 64.818 63.200 -0.111 0.000 1.073 241 S HN 0.320 nan 8.310 nan 0.000 0.491 242 Y N 0.122 120.474 120.300 0.086 0.000 2.524 242 Y HA 0.409 4.959 4.550 0.000 0.000 0.347 242 Y C -0.803 175.050 175.900 -0.078 0.000 1.005 242 Y CA -1.054 57.111 58.100 0.109 0.000 1.025 242 Y CB 0.948 39.527 38.460 0.199 0.000 1.275 242 Y HN 0.699 nan 8.280 nan 0.000 0.460 243 Y N 5.566 125.835 120.300 -0.053 0.000 2.365 243 Y HA 0.343 4.893 4.550 0.000 0.000 0.340 243 Y C -2.216 173.348 175.900 -0.560 0.000 1.016 243 Y CA -2.557 55.377 58.100 -0.277 0.000 1.196 243 Y CB 1.207 39.512 38.460 -0.258 0.000 1.167 243 Y HN 0.280 nan 8.280 nan 0.000 0.509 244 P HA 0.057 nan 4.420 nan 0.000 0.252 244 P C -1.307 175.707 177.300 -0.477 0.000 1.727 244 P CA 0.153 62.613 63.100 -1.067 0.000 1.134 244 P CB -0.514 30.791 31.700 -0.659 0.000 1.876 245 H N 1.042 120.056 119.070 -0.094 0.000 2.955 245 H HA 0.105 4.661 4.556 0.000 0.000 0.290 245 H C 0.637 176.020 175.328 0.091 0.000 1.047 245 H CA 0.238 56.358 56.048 0.119 0.000 1.484 245 H CB 0.040 29.808 29.762 0.010 0.000 1.501 245 H HN 0.376 nan 8.280 nan 0.000 0.521 246 C N 4.112 123.538 119.300 0.210 0.000 2.604 246 C HA -0.026 4.434 4.460 0.000 0.000 0.396 246 C C 2.133 177.221 174.990 0.164 0.000 1.282 246 C CA -0.507 58.626 59.018 0.191 0.000 2.292 246 C CB 0.199 28.027 27.740 0.145 0.000 2.633 246 C HN 0.878 nan 8.230 nan 0.000 0.620 247 L N 3.751 125.057 121.223 0.138 0.000 2.012 247 L HA -0.085 4.255 4.340 0.000 0.000 0.210 247 L C 2.418 179.362 176.870 0.123 0.000 1.073 247 L CA 2.658 57.538 54.840 0.066 0.000 0.748 247 L CB -1.000 40.868 42.059 -0.319 0.000 0.891 247 L HN 0.824 nan 8.230 nan 0.000 0.431 248 A N -1.246 121.630 122.820 0.094 0.000 1.859 248 A HA -0.297 4.024 4.320 0.000 0.000 0.217 248 A C 2.522 180.163 177.584 0.096 0.000 1.198 248 A CA 2.486 54.578 52.037 0.090 0.000 0.629 248 A CB -1.500 17.547 19.000 0.077 0.000 0.830 248 A HN 0.589 nan 8.150 nan 0.000 0.446 249 S N -1.490 114.281 115.700 0.119 0.000 2.359 249 S HA -0.230 4.240 4.470 0.000 0.000 0.222 249 S C 1.837 176.498 174.600 0.101 0.000 1.038 249 S CA 1.972 60.245 58.200 0.122 0.000 1.051 249 S CB -0.631 62.675 63.200 0.177 0.000 0.944 249 S HN 0.570 nan 8.310 nan 0.000 0.433 250 F N 2.108 122.054 119.950 -0.007 0.000 2.091 250 F HA -0.131 4.396 4.527 0.000 0.000 0.299 250 F C 2.467 178.147 175.800 -0.200 0.000 1.103 250 F CA 2.286 60.205 58.000 -0.134 0.000 1.228 250 F CB -1.118 37.710 39.000 -0.286 0.000 0.984 250 F HN 0.244 nan 8.300 nan 0.000 0.477 251 T N 0.389 114.965 114.554 0.038 0.000 2.597 251 T HA -0.282 4.069 4.350 0.000 0.000 0.267 251 T C 1.799 176.363 174.700 -0.227 0.000 1.053 251 T CA 1.825 63.878 62.100 -0.079 0.000 1.165 251 T CB -0.474 68.434 68.868 0.066 0.000 0.863 251 T HN 0.319 nan 8.240 nan 0.000 0.427 252 E N 0.729 120.849 120.200 -0.133 0.000 2.048 252 E HA -0.151 4.199 4.350 0.000 0.000 0.202 252 E C 2.367 178.857 176.600 -0.184 0.000 1.021 252 E CA 1.197 57.522 56.400 -0.124 0.000 0.825 252 E CB -0.588 29.078 29.700 -0.055 0.000 0.756 252 E HN 0.437 nan 8.360 nan 0.000 0.454 253 L N 0.251 121.327 121.223 -0.245 0.000 1.989 253 L HA -0.203 4.137 4.340 0.000 0.000 0.211 253 L C 2.705 179.340 176.870 -0.393 0.000 1.071 253 L CA 1.096 55.752 54.840 -0.306 0.000 0.749 253 L CB -0.448 41.384 42.059 -0.378 0.000 0.890 253 L HN 0.051 nan 8.230 nan 0.000 0.431 254 V N -0.408 119.145 119.914 -0.602 0.000 2.427 254 V HA -0.249 3.871 4.120 0.000 0.000 0.248 254 V C 2.684 178.722 176.094 -0.093 0.000 1.051 254 V CA 1.619 63.641 62.300 -0.463 0.000 1.048 254 V CB -0.336 31.128 31.823 -0.597 0.000 0.666 254 V HN 0.392 nan 8.190 nan 0.000 0.456 255 R N -0.104 120.309 120.500 -0.145 0.000 2.073 255 R HA -0.111 4.229 4.340 0.000 0.000 0.234 255 R C 2.358 178.673 176.300 0.025 0.000 1.134 255 R CA 1.498 57.564 56.100 -0.056 0.000 0.952 255 R CB -0.658 29.532 30.300 -0.183 0.000 0.850 255 R HN 0.579 nan 8.270 nan 0.000 0.433 256 A N 1.089 123.878 122.820 -0.053 0.000 2.019 256 A HA -0.100 4.221 4.320 0.000 0.000 0.219 256 A C 2.284 179.844 177.584 -0.040 0.000 1.164 256 A CA 1.592 53.605 52.037 -0.041 0.000 0.644 256 A CB -0.438 18.522 19.000 -0.067 0.000 0.805 256 A HN 0.412 nan 8.150 nan 0.000 0.449 257 A N -1.514 121.257 122.820 -0.083 0.000 2.015 257 A HA 0.076 4.396 4.320 0.000 0.000 0.219 257 A C 1.648 179.076 177.584 -0.261 0.000 1.163 257 A CA 1.151 53.068 52.037 -0.199 0.000 0.646 257 A CB -0.600 18.204 19.000 -0.327 0.000 0.806 257 A HN 0.499 nan 8.150 nan 0.000 0.448 258 F N -0.848 119.058 119.950 -0.073 0.000 2.765 258 F HA 0.334 4.862 4.527 0.000 0.000 0.302 258 F C 1.755 177.536 175.800 -0.031 0.000 1.111 258 F CA 0.600 58.575 58.000 -0.041 0.000 1.359 258 F CB 0.173 39.154 39.000 -0.031 0.000 1.097 258 F HN 0.326 nan 8.300 nan 0.000 0.577 259 G N 0.443 109.305 108.800 0.103 0.000 2.198 259 G HA2 -0.068 3.892 3.960 0.000 0.000 0.257 259 G HA3 -0.068 3.892 3.960 0.000 0.000 0.257 259 G C 1.281 176.218 174.900 0.060 0.000 1.042 259 G CA 0.156 45.289 45.100 0.056 0.000 0.791 259 G HN 1.063 nan 8.290 nan 0.000 0.502 260 G N -1.008 107.833 108.800 0.068 0.000 2.377 260 G HA2 -0.347 3.613 3.960 0.000 0.000 0.250 260 G HA3 -0.347 3.613 3.960 0.000 0.000 0.250 260 G C 0.878 175.798 174.900 0.033 0.000 1.039 260 G CA 0.959 46.079 45.100 0.034 0.000 0.625 260 G HN 1.034 nan 8.290 nan 0.000 0.526 261 R N 1.314 121.850 120.500 0.059 0.000 4.792 261 R HA 0.405 4.745 4.340 0.000 0.000 0.205 261 R C 0.890 177.199 176.300 0.017 0.000 1.875 261 R CA 0.404 56.529 56.100 0.042 0.000 1.588 261 R CB -1.753 28.578 30.300 0.051 0.000 1.401 261 R HN 0.864 nan 8.270 nan 0.000 0.834 262 C N -2.325 116.949 119.300 -0.043 0.000 2.913 262 C HA 0.687 5.147 4.460 0.000 0.000 0.322 262 C C 0.080 175.011 174.990 -0.099 0.000 1.292 262 C CA -1.064 57.855 59.018 -0.166 0.000 1.649 262 C CB 1.850 29.353 27.740 -0.394 0.000 2.139 262 C HN 0.454 nan 8.230 nan 0.000 0.475 263 Q N -0.164 119.569 119.800 -0.111 0.000 2.194 263 Q HA 0.677 5.017 4.340 0.000 0.000 0.245 263 Q C -1.133 174.874 176.000 0.012 0.000 0.993 263 Q CA -0.182 55.604 55.803 -0.028 0.000 0.930 263 Q CB 1.356 30.088 28.738 -0.010 0.000 1.238 263 Q HN 0.919 nan 8.270 nan 0.000 0.486 264 H N -1.165 117.882 119.070 -0.039 0.000 3.137 264 H HA 0.471 5.027 4.556 0.000 0.000 0.336 264 H C -1.884 173.482 175.328 0.064 0.000 1.055 264 H CA -0.344 55.704 56.048 0.000 0.000 1.349 264 H CB 1.024 30.787 29.762 0.001 0.000 1.939 264 H HN 0.512 nan 8.280 nan 0.000 0.487 265 S N 3.664 119.130 115.700 -0.390 0.000 2.536 265 S HA 0.721 5.191 4.470 0.000 0.000 0.287 265 S C -0.495 173.898 174.600 -0.346 0.000 1.101 265 S CA -0.328 57.722 58.200 -0.250 0.000 0.950 265 S CB 1.686 64.868 63.200 -0.030 0.000 1.056 265 S HN 0.777 nan 8.310 nan 0.000 0.481 266 V N 3.197 123.016 119.914 -0.159 0.000 2.370 266 V HA 0.658 4.778 4.120 0.000 0.000 0.279 266 V C -0.347 175.751 176.094 0.006 0.000 1.029 266 V CA -0.669 61.550 62.300 -0.135 0.000 0.870 266 V CB 0.585 32.396 31.823 -0.021 0.000 0.984 266 V HN 0.816 nan 8.190 nan 0.000 0.451 267 L N 4.604 125.800 121.223 -0.046 0.000 2.379 267 L HA 0.665 5.005 4.340 0.000 0.000 0.269 267 L C 1.396 178.258 176.870 -0.014 0.000 1.084 267 L CA -0.012 54.831 54.840 0.006 0.000 0.802 267 L CB 1.647 43.677 42.059 -0.049 0.000 1.175 267 L HN 0.814 nan 8.230 nan 0.000 0.448 268 G N -0.034 108.783 108.800 0.027 0.000 2.948 268 G HA2 -0.099 3.861 3.960 0.000 0.000 0.174 268 G HA3 -0.099 3.861 3.960 0.000 0.000 0.174 268 G C 0.508 175.259 174.900 -0.248 0.000 1.839 268 G CA 0.237 45.347 45.100 0.017 0.000 0.908 268 G HN 0.653 nan 8.290 nan 0.000 0.419 269 D N -1.584 118.689 120.400 -0.212 0.000 2.305 269 D HA 0.217 4.857 4.640 0.000 0.000 0.206 269 D C 1.206 176.988 176.300 -0.863 0.000 0.974 269 D CA 0.469 54.179 54.000 -0.483 0.000 0.871 269 D CB 0.511 41.138 40.800 -0.289 0.000 0.947 269 D HN 0.311 nan 8.370 nan 0.000 0.516 270 F N -1.361 118.360 119.950 -0.381 0.000 2.720 270 F HA 0.143 4.670 4.527 0.000 0.000 0.405 270 F C 0.987 176.589 175.800 -0.331 0.000 0.853 270 F CA -0.292 57.356 58.000 -0.586 0.000 0.962 270 F CB 0.558 39.232 39.000 -0.542 0.000 1.135 270 F HN -0.302 nan 8.300 nan 0.000 0.587 271 K N 1.920 122.311 120.400 -0.015 0.000 2.098 271 K HA 0.603 4.923 4.320 0.000 0.000 0.257 271 K C -2.788 173.837 176.600 0.041 0.000 0.999 271 K CA -1.673 54.627 56.287 0.021 0.000 0.924 271 K CB -0.927 31.559 32.500 -0.023 0.000 1.028 271 K HN -0.232 nan 8.250 nan 0.000 0.466 272 P HA 0.021 nan 4.420 nan 0.000 0.270 272 P C -1.146 176.253 177.300 0.164 0.000 1.221 272 P CA 0.219 63.384 63.100 0.109 0.000 0.788 272 P CB 0.105 31.853 31.700 0.081 0.000 0.904 273 Y N -0.121 120.210 120.300 0.052 0.000 2.376 273 Y HA 0.507 5.057 4.550 0.000 0.000 0.326 273 Y C -0.001 175.946 175.900 0.079 0.000 0.970 273 Y CA -0.778 57.374 58.100 0.088 0.000 1.248 273 Y CB 0.134 38.684 38.460 0.150 0.000 1.117 273 Y HN 0.231 nan 8.280 nan 0.000 0.476 274 K N 6.544 126.688 120.400 -0.427 0.000 2.234 274 K HA 0.553 4.873 4.320 0.000 0.000 0.282 274 K C -3.048 173.093 176.600 -0.765 0.000 1.039 274 K CA -2.037 54.006 56.287 -0.406 0.000 0.928 274 K CB -0.203 32.178 32.500 -0.199 0.000 1.039 274 K HN 0.542 nan 8.250 nan 0.000 0.470 275 P HA 0.191 nan 4.420 nan 0.000 0.263 275 P C 0.813 178.009 177.300 -0.173 0.000 1.195 275 P CA 1.542 64.468 63.100 -0.290 0.000 0.762 275 P CB 0.847 32.521 31.700 -0.043 0.000 0.799 276 G N 0.335 109.084 108.800 -0.085 0.000 2.149 276 G HA2 -0.177 3.784 3.960 0.000 0.000 0.235 276 G HA3 -0.177 3.784 3.960 0.000 0.000 0.235 276 G C 0.377 175.257 174.900 -0.034 0.000 1.018 276 G CA 0.015 45.108 45.100 -0.012 0.000 0.728 276 G HN 0.854 nan 8.290 nan 0.000 0.508 277 Q N -1.045 118.707 119.800 -0.080 0.000 2.479 277 Q HA 0.754 5.094 4.340 0.000 0.000 0.267 277 Q C 1.918 177.939 176.000 0.034 0.000 1.071 277 Q CA 1.507 57.289 55.803 -0.036 0.000 0.935 277 Q CB 0.103 28.829 28.738 -0.021 0.000 1.295 277 Q HN 1.999 nan 8.270 nan 0.000 0.476 278 A N 0.361 123.209 122.820 0.047 0.000 1.845 278 A HA 0.043 4.363 4.320 0.000 0.000 0.215 278 A C 1.121 178.760 177.584 0.091 0.000 1.195 278 A CA 1.535 53.608 52.037 0.060 0.000 0.616 278 A CB -0.567 18.466 19.000 0.055 0.000 0.832 278 A HN 1.095 nan 8.150 nan 0.000 0.443 279 Y N 1.057 121.350 120.300 -0.012 0.000 2.526 279 Y HA 0.362 4.912 4.550 0.000 0.000 0.330 279 Y C 0.014 175.909 175.900 -0.007 0.000 1.156 279 Y CA -0.481 57.602 58.100 -0.028 0.000 1.419 279 Y CB 0.731 39.169 38.460 -0.038 0.000 1.250 279 Y HN 0.273 nan 8.280 nan 0.000 0.540 280 V N 6.458 126.004 119.914 -0.613 0.000 2.347 280 V HA 0.538 4.658 4.120 0.000 0.000 0.280 280 V C -2.560 172.927 176.094 -1.013 0.000 1.021 280 V CA -2.405 59.555 62.300 -0.565 0.000 0.847 280 V CB 0.601 32.191 31.823 -0.388 0.000 0.990 280 V HN 0.690 nan 8.190 nan 0.000 0.444 281 P HA 0.384 nan 4.420 nan 0.000 0.274 281 P C 0.399 177.250 177.300 -0.749 0.000 1.237 281 P CA -0.407 62.268 63.100 -0.709 0.000 0.793 281 P CB 1.127 32.408 31.700 -0.698 0.000 0.977 282 C N -0.695 118.271 119.300 -0.556 0.000 2.519 282 C HA 0.116 4.577 4.460 0.000 0.000 0.281 282 C C 0.699 175.312 174.990 -0.628 0.000 1.331 282 C CA 0.772 59.495 59.018 -0.491 0.000 1.725 282 C CB -0.942 26.659 27.740 -0.232 0.000 2.079 282 C HN 0.471 nan 8.230 nan 0.000 0.496 283 Y N -1.483 118.420 120.300 -0.661 0.000 2.549 283 Y HA 0.573 5.123 4.550 0.000 0.000 0.339 283 Y C -0.430 174.973 175.900 -0.829 0.000 1.053 283 Y CA -1.047 56.673 58.100 -0.632 0.000 1.105 283 Y CB 0.611 38.758 38.460 -0.522 0.000 1.258 283 Y HN -0.040 nan 8.280 nan 0.000 0.478 284 F N 2.757 122.407 119.950 -0.501 0.000 2.427 284 F HA 0.519 5.046 4.527 0.000 0.000 0.348 284 F C -0.450 175.000 175.800 -0.584 0.000 1.125 284 F CA -1.151 56.458 58.000 -0.652 0.000 0.989 284 F CB 0.846 39.329 39.000 -0.862 0.000 1.165 284 F HN 0.162 nan 8.300 nan 0.000 0.442 285 I N 4.382 124.795 120.570 -0.261 0.000 2.354 285 I HA 0.279 4.449 4.170 0.000 0.000 0.292 285 I C -0.331 175.686 176.117 -0.166 0.000 0.989 285 I CA -0.619 60.598 61.300 -0.138 0.000 1.188 285 I CB 1.027 38.955 38.000 -0.119 0.000 1.342 285 I HN 0.436 nan 8.210 nan 0.000 0.457 286 H N 5.644 124.787 119.070 0.120 0.000 2.519 286 H HA 0.423 4.979 4.556 0.000 0.000 0.316 286 H C -0.701 174.702 175.328 0.126 0.000 1.065 286 H CA -0.519 55.603 56.048 0.123 0.000 1.264 286 H CB 2.665 32.608 29.762 0.301 0.000 1.413 286 H HN 0.352 nan 8.280 nan 0.000 0.465 287 V N 4.031 124.024 119.914 0.131 0.000 2.487 287 V HA 0.757 4.877 4.120 0.000 0.000 0.298 287 V C -0.721 175.372 176.094 -0.002 0.000 1.028 287 V CA -0.424 61.941 62.300 0.109 0.000 0.860 287 V CB 0.655 32.570 31.823 0.153 0.000 0.991 287 V HN 0.638 nan 8.190 nan 0.000 0.427 288 L N 4.251 125.457 121.223 -0.029 0.000 2.303 288 L HA 1.146 5.486 4.340 0.000 0.000 0.256 288 L C -0.128 176.619 176.870 -0.205 0.000 1.034 288 L CA -0.509 54.240 54.840 -0.152 0.000 0.832 288 L CB 1.557 43.432 42.059 -0.307 0.000 1.403 288 L HN 1.197 nan 8.230 nan 0.000 0.419 289 K N 1.293 121.543 120.400 -0.249 0.000 2.578 289 K HA 0.878 5.198 4.320 0.000 0.000 0.250 289 K C -0.074 176.429 176.600 -0.162 0.000 0.955 289 K CA 0.035 56.218 56.287 -0.172 0.000 0.825 289 K CB 0.641 33.065 32.500 -0.126 0.000 1.151 289 K HN 2.190 nan 8.250 nan 0.000 0.432 290 K N 0.000 120.369 120.400 -0.052 0.000 2.780 290 K HA 0.000 4.320 4.320 0.000 0.000 0.191 290 K CA 0.000 56.322 56.287 0.059 0.000 0.838 290 K CB 0.000 32.652 32.500 0.254 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543