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 2z27_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANXXXXXX HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.570 174.600 -0.050 0.000 1.055 4 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 4 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 5 Q N 2.421 122.172 119.800 -0.081 0.000 2.274 5 Q HA 0.385 4.724 4.340 -0.001 0.000 0.280 5 Q C -1.218 174.827 176.000 0.075 0.000 1.047 5 Q CA 0.403 56.200 55.803 -0.009 0.000 0.907 5 Q CB 0.644 29.372 28.738 -0.017 0.000 1.171 5 Q HN 0.396 nan 8.270 nan 0.000 0.381 6 V N 5.492 125.495 119.914 0.149 0.000 2.555 6 V HA 0.427 4.546 4.120 -0.001 0.000 0.302 6 V C -0.775 175.456 176.094 0.229 0.000 1.038 6 V CA -0.897 61.524 62.300 0.200 0.000 0.887 6 V CB 1.613 33.503 31.823 0.112 0.000 0.991 6 V HN 0.675 nan 8.190 nan 0.000 0.434 7 L N 4.669 126.041 121.223 0.249 0.000 2.372 7 L HA 0.593 4.933 4.340 -0.001 0.000 0.274 7 L C -0.525 176.411 176.870 0.110 0.000 0.988 7 L CA -0.419 54.499 54.840 0.130 0.000 0.833 7 L CB 1.352 43.395 42.059 -0.027 0.000 1.236 7 L HN 0.668 nan 8.230 nan 0.000 0.410 8 K N 6.504 126.959 120.400 0.090 0.000 2.240 8 K HA 0.672 4.992 4.320 -0.001 0.000 0.271 8 K C -0.894 175.774 176.600 0.114 0.000 1.018 8 K CA -0.602 55.742 56.287 0.095 0.000 0.874 8 K CB 0.793 33.326 32.500 0.055 0.000 1.098 8 K HN 0.787 nan 8.250 nan 0.000 0.458 9 I N 0.020 120.676 120.570 0.144 0.000 2.785 9 I HA 0.509 4.679 4.170 -0.001 0.000 0.302 9 I C -0.368 175.873 176.117 0.207 0.000 1.069 9 I CA -1.396 59.983 61.300 0.131 0.000 1.045 9 I CB 1.807 39.815 38.000 0.014 0.000 1.236 9 I HN 0.530 nan 8.210 nan 0.000 0.429 10 R N 3.347 123.954 120.500 0.180 0.000 2.585 10 R HA 0.089 4.429 4.340 -0.001 0.000 0.275 10 R C 0.204 176.394 176.300 -0.183 0.000 1.018 10 R CA -0.220 55.822 56.100 -0.098 0.000 1.072 10 R CB 0.508 30.746 30.300 -0.103 0.000 0.953 10 R HN 0.806 nan 8.270 nan 0.000 0.419 11 R N 5.481 125.804 120.500 -0.295 0.000 2.537 11 R HA 0.005 4.344 4.340 -0.001 0.000 0.281 11 R C -1.987 174.208 176.300 -0.174 0.000 0.988 11 R CA -0.742 55.228 56.100 -0.217 0.000 1.077 11 R CB 0.420 30.586 30.300 -0.224 0.000 0.932 11 R HN 0.488 nan 8.270 nan 0.000 0.409 12 P HA 0.197 nan 4.420 nan 0.000 0.279 12 P C -1.204 176.122 177.300 0.042 0.000 1.276 12 P CA -0.288 62.766 63.100 -0.077 0.000 0.801 12 P CB 1.098 32.741 31.700 -0.095 0.000 1.127 13 D N -0.708 119.736 120.400 0.072 0.000 2.477 13 D HA 0.259 4.899 4.640 -0.001 0.000 0.234 13 D C -1.061 175.069 176.300 -0.283 0.000 1.048 13 D CA 0.024 53.933 54.000 -0.152 0.000 0.959 13 D CB 1.694 42.111 40.800 -0.637 0.000 1.408 13 D HN 0.308 nan 8.370 nan 0.000 0.496 14 D N 0.316 120.350 120.400 -0.610 0.000 2.453 14 D HA 0.184 4.823 4.640 -0.001 0.000 0.238 14 D C -0.369 175.606 176.300 -0.543 0.000 1.088 14 D CA -0.583 53.073 54.000 -0.572 0.000 0.854 14 D CB 0.364 40.729 40.800 -0.725 0.000 1.076 14 D HN 0.350 nan 8.370 nan 0.000 0.533 15 W N 2.136 123.432 121.300 -0.007 0.000 3.405 15 W HA 0.163 4.822 4.660 -0.001 0.000 0.300 15 W C 0.560 177.167 176.519 0.146 0.000 1.286 15 W CA -0.369 57.006 57.345 0.050 0.000 1.762 15 W CB -0.075 29.514 29.460 0.215 0.000 1.087 15 W HN 0.505 nan 8.180 nan 0.000 0.703 16 H N 0.099 119.225 119.070 0.095 0.000 3.243 16 H HA 0.342 4.898 4.556 -0.001 0.000 0.330 16 H C -1.801 173.522 175.328 -0.009 0.000 1.269 16 H CA -0.871 55.212 56.048 0.059 0.000 1.632 16 H CB 0.367 30.192 29.762 0.105 0.000 1.982 16 H HN -0.110 nan 8.280 nan 0.000 0.536 17 L N 4.694 125.964 121.223 0.077 0.000 2.408 17 L HA 0.449 4.789 4.340 -0.001 0.000 0.268 17 L C -1.458 175.355 176.870 -0.095 0.000 0.986 17 L CA -0.480 54.391 54.840 0.051 0.000 0.820 17 L CB 1.654 43.717 42.059 0.007 0.000 1.303 17 L HN 0.680 nan 8.230 nan 0.000 0.411 18 H N 6.585 125.791 119.070 0.226 0.000 2.504 18 H HA 0.399 4.955 4.556 -0.000 0.000 0.322 18 H C 0.144 175.578 175.328 0.176 0.000 1.055 18 H CA -0.317 55.856 56.048 0.208 0.000 1.231 18 H CB 2.166 32.042 29.762 0.191 0.000 1.417 18 H HN 0.653 nan 8.280 nan 0.000 0.472 19 L N 2.270 123.659 121.223 0.277 0.000 2.664 19 L HA 0.072 4.412 4.340 -0.001 0.000 0.233 19 L C 0.645 177.654 176.870 0.231 0.000 1.113 19 L CA -0.018 54.959 54.840 0.228 0.000 0.896 19 L CB 0.192 42.361 42.059 0.183 0.000 1.163 19 L HN 0.524 nan 8.230 nan 0.000 0.497 20 R N 0.477 121.128 120.500 0.252 0.000 3.840 20 R HA -0.215 4.125 4.340 -0.001 0.000 0.475 20 R C -0.398 176.022 176.300 0.201 0.000 0.241 20 R CA 1.228 57.422 56.100 0.157 0.000 1.492 20 R CB -1.276 29.059 30.300 0.057 0.000 1.021 20 R HN 0.188 nan 8.270 nan 0.000 0.556 21 D N -1.502 118.967 120.400 0.115 0.000 2.664 21 D HA 0.572 5.212 4.640 -0.001 0.000 0.292 21 D C 0.662 177.014 176.300 0.085 0.000 1.214 21 D CA 1.072 55.148 54.000 0.127 0.000 0.932 21 D CB 1.251 42.058 40.800 0.012 0.000 1.420 21 D HN 0.759 nan 8.370 nan 0.000 0.471 22 G N 0.879 109.729 108.800 0.082 0.000 2.566 22 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.280 22 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.280 22 G C 0.687 175.617 174.900 0.051 0.000 1.225 22 G CA 0.760 45.892 45.100 0.054 0.000 0.966 22 G HN 0.563 nan 8.290 nan 0.000 0.560 23 D N -0.349 120.072 120.400 0.035 0.000 2.144 23 D HA -0.033 4.607 4.640 -0.001 0.000 0.199 23 D C 2.459 178.775 176.300 0.028 0.000 0.984 23 D CA 1.766 55.784 54.000 0.031 0.000 0.834 23 D CB -0.223 40.591 40.800 0.023 0.000 0.955 23 D HN 0.361 nan 8.370 nan 0.000 0.465 24 M N 0.421 120.033 119.600 0.019 0.000 2.117 24 M HA -0.108 4.371 4.480 -0.001 0.000 0.262 24 M C 1.872 178.184 176.300 0.020 0.000 1.065 24 M CA 0.999 56.296 55.300 -0.004 0.000 1.114 24 M CB -0.423 32.162 32.600 -0.024 0.000 1.361 24 M HN 0.053 nan 8.290 nan 0.000 0.408 25 L N 0.463 121.722 121.223 0.060 0.000 1.990 25 L HA -0.256 4.083 4.340 -0.001 0.000 0.213 25 L C 2.041 178.956 176.870 0.075 0.000 1.072 25 L CA 2.112 57.008 54.840 0.093 0.000 0.755 25 L CB -0.855 41.288 42.059 0.140 0.000 0.889 25 L HN 0.351 nan 8.230 nan 0.000 0.432 26 K N -1.410 119.026 120.400 0.061 0.000 2.103 26 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 26 K C 1.892 178.526 176.600 0.057 0.000 1.048 26 K CA 1.888 58.203 56.287 0.048 0.000 0.930 26 K CB -0.404 32.118 32.500 0.038 0.000 0.716 26 K HN 0.448 nan 8.250 nan 0.000 0.444 27 T N 0.705 115.299 114.554 0.067 0.000 2.812 27 T HA -0.086 4.264 4.350 -0.001 0.000 0.264 27 T C 2.007 176.837 174.700 0.217 0.000 1.042 27 T CA 1.532 63.697 62.100 0.109 0.000 1.140 27 T CB -0.029 68.876 68.868 0.062 0.000 0.870 27 T HN 0.212 nan 8.240 nan 0.000 0.445 28 V N -0.550 119.467 119.914 0.171 0.000 2.992 28 V HA 0.120 4.239 4.120 -0.001 0.000 0.250 28 V C 2.329 178.614 176.094 0.319 0.000 1.090 28 V CA 0.427 62.912 62.300 0.310 0.000 1.101 28 V CB -0.946 30.946 31.823 0.115 0.000 0.743 28 V HN 0.243 nan 8.190 nan 0.000 0.468 29 V N 1.278 121.279 119.914 0.145 0.000 2.282 29 V HA -0.133 3.986 4.120 -0.001 0.000 0.249 29 V C 0.443 176.528 176.094 -0.016 0.000 1.057 29 V CA 3.060 65.376 62.300 0.027 0.000 1.032 29 V CB -1.813 30.004 31.823 -0.009 0.000 0.645 29 V HN 0.512 nan 8.190 nan 0.000 0.447 30 P HA -0.149 nan 4.420 nan 0.000 0.219 30 P C 1.254 178.508 177.300 -0.078 0.000 1.146 30 P CA 1.398 64.472 63.100 -0.043 0.000 0.808 30 P CB -0.141 31.477 31.700 -0.136 0.000 0.779 31 Y N -1.037 119.319 120.300 0.093 0.000 2.352 31 Y HA -0.129 4.421 4.550 -0.001 0.000 0.292 31 Y C 2.365 178.309 175.900 0.073 0.000 1.136 31 Y CA 1.439 59.596 58.100 0.095 0.000 1.227 31 Y CB -1.193 37.356 38.460 0.149 0.000 0.991 31 Y HN -0.030 nan 8.280 nan 0.000 0.545 32 T N -1.385 113.249 114.554 0.133 0.000 2.901 32 T HA -0.117 4.233 4.350 -0.001 0.000 0.252 32 T C 2.134 176.772 174.700 -0.103 0.000 1.035 32 T CA 1.313 63.445 62.100 0.054 0.000 1.142 32 T CB -0.391 68.377 68.868 -0.167 0.000 0.869 32 T HN 0.445 nan 8.240 nan 0.000 0.442 33 S N 2.499 117.988 115.700 -0.352 0.000 2.423 33 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 33 S C 1.926 176.383 174.600 -0.239 0.000 1.014 33 S CA 1.275 59.259 58.200 -0.359 0.000 0.965 33 S CB -0.538 62.547 63.200 -0.191 0.000 0.785 33 S HN 0.800 nan 8.310 nan 0.000 0.495 34 E N 0.483 120.476 120.200 -0.345 0.000 2.338 34 E HA -0.048 4.302 4.350 -0.001 0.000 0.197 34 E C 1.476 177.856 176.600 -0.367 0.000 1.007 34 E CA 0.785 56.778 56.400 -0.679 0.000 0.849 34 E CB -0.145 29.319 29.700 -0.393 0.000 0.774 34 E HN 0.540 nan 8.360 nan 0.000 0.506 35 I N -0.553 119.878 120.570 -0.232 0.000 3.570 35 I HA 0.106 4.276 4.170 -0.001 0.000 0.270 35 I C 0.296 176.200 176.117 -0.356 0.000 1.162 35 I CA 0.018 61.122 61.300 -0.327 0.000 1.413 35 I CB -0.636 37.062 38.000 -0.504 0.000 1.437 35 I HN -0.028 nan 8.210 nan 0.000 0.457 36 Y N 1.229 121.500 120.300 -0.048 0.000 2.308 36 Y HA 0.482 5.031 4.550 -0.000 0.000 0.329 36 Y C 1.665 177.603 175.900 0.063 0.000 1.111 36 Y CA 0.028 58.120 58.100 -0.015 0.000 1.179 36 Y CB 0.994 39.448 38.460 -0.009 0.000 1.201 36 Y HN 0.034 nan 8.280 nan 0.000 0.483 37 G N 2.823 111.678 108.800 0.091 0.000 2.402 37 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.216 37 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.216 37 G C 0.367 175.239 174.900 -0.047 0.000 1.162 37 G CA 0.322 45.430 45.100 0.014 0.000 0.777 37 G HN 0.532 nan 8.290 nan 0.000 0.539 38 R N -1.515 118.910 120.500 -0.125 0.000 2.774 38 R HA 0.686 5.026 4.340 -0.001 0.000 0.272 38 R C -1.450 174.663 176.300 -0.313 0.000 1.000 38 R CA -0.487 55.390 56.100 -0.371 0.000 0.906 38 R CB 2.197 32.218 30.300 -0.465 0.000 1.227 38 R HN 0.213 nan 8.270 nan 0.000 0.468 39 A N 1.820 124.441 122.820 -0.332 0.000 2.486 39 A HA 0.504 4.824 4.320 -0.001 0.000 0.300 39 A C -0.950 176.463 177.584 -0.286 0.000 1.048 39 A CA -0.723 51.142 52.037 -0.288 0.000 0.696 39 A CB 1.188 20.215 19.000 0.046 0.000 1.278 39 A HN 0.508 nan 8.150 nan 0.000 0.405 40 I N 2.802 123.202 120.570 -0.283 0.000 2.494 40 I HA 0.110 4.279 4.170 -0.001 0.000 0.289 40 I C -0.149 175.932 176.117 -0.060 0.000 1.106 40 I CA 0.272 61.507 61.300 -0.109 0.000 1.369 40 I CB 0.561 38.571 38.000 0.017 0.000 1.410 40 I HN 0.283 nan 8.210 nan 0.000 0.523 41 V N 7.832 127.736 119.914 -0.018 0.000 2.364 41 V HA 0.249 4.368 4.120 -0.001 0.000 0.272 41 V C 0.734 176.872 176.094 0.075 0.000 1.036 41 V CA -0.672 61.644 62.300 0.027 0.000 0.880 41 V CB 1.221 33.056 31.823 0.020 0.000 0.991 41 V HN 0.575 nan 8.190 nan 0.000 0.460 42 M N 7.752 127.352 119.600 -0.000 0.000 2.226 42 M HA 0.295 4.775 4.480 -0.001 0.000 0.324 42 M C -1.537 174.926 176.300 0.271 0.000 1.112 42 M CA -2.159 53.164 55.300 0.038 0.000 1.176 42 M CB 0.699 33.170 32.600 -0.214 0.000 1.430 42 M HN 0.326 nan 8.290 nan 0.000 0.462 43 P HA 0.086 nan 4.420 nan 0.000 0.274 43 P C -0.234 177.289 177.300 0.372 0.000 1.352 43 P CA 0.126 63.451 63.100 0.375 0.000 0.947 43 P CB -0.264 31.668 31.700 0.387 0.000 1.437 44 N N 1.401 120.354 118.700 0.421 0.000 3.111 44 N HA 0.032 4.771 4.740 -0.001 0.000 0.302 44 N C 0.057 175.601 175.510 0.057 0.000 1.317 44 N CA 0.006 53.195 53.050 0.231 0.000 1.151 44 N CB -0.850 37.691 38.487 0.089 0.000 1.456 44 N HN 0.171 nan 8.380 nan 0.000 0.547 45 L N -0.214 120.994 121.223 -0.025 0.000 2.479 45 L HA 0.447 4.786 4.340 -0.001 0.000 0.248 45 L C 0.617 177.419 176.870 -0.113 0.000 1.205 45 L CA -0.901 53.875 54.840 -0.105 0.000 0.817 45 L CB 0.395 42.309 42.059 -0.241 0.000 1.162 45 L HN 0.277 nan 8.230 nan 0.000 0.486 46 A N 1.696 124.461 122.820 -0.092 0.000 2.360 46 A HA 0.619 4.938 4.320 -0.001 0.000 0.309 46 A C -2.046 175.498 177.584 -0.068 0.000 1.311 46 A CA -1.048 50.951 52.037 -0.064 0.000 0.805 46 A CB -0.226 18.755 19.000 -0.033 0.000 1.144 46 A HN 0.542 nan 8.150 nan 0.000 0.486 47 P HA 0.547 nan 4.420 nan 0.000 0.278 47 P C -2.961 174.232 177.300 -0.178 0.000 1.258 47 P CA -1.406 61.619 63.100 -0.125 0.000 0.811 47 P CB 0.375 31.985 31.700 -0.149 0.000 1.063 48 P HA 0.036 nan 4.420 nan 0.000 0.272 48 P C -0.387 176.817 177.300 -0.161 0.000 1.230 48 P CA -0.172 62.723 63.100 -0.342 0.000 0.788 48 P CB 0.311 31.436 31.700 -0.959 0.000 0.949 49 V N 2.148 122.046 119.914 -0.027 0.000 2.370 49 V HA 0.125 4.244 4.120 -0.001 0.000 0.257 49 V C 1.430 177.620 176.094 0.160 0.000 1.064 49 V CA 0.785 63.144 62.300 0.097 0.000 0.975 49 V CB -0.424 31.519 31.823 0.200 0.000 1.067 49 V HN 0.824 nan 8.190 nan 0.000 0.485 50 T N -0.485 114.146 114.554 0.129 0.000 3.058 50 T HA 0.211 4.560 4.350 -0.001 0.000 0.278 50 T C 0.437 175.249 174.700 0.188 0.000 0.974 50 T CA 0.350 62.528 62.100 0.129 0.000 0.893 50 T CB 0.345 69.251 68.868 0.062 0.000 1.138 50 T HN 0.678 nan 8.240 nan 0.000 0.529 51 T N -1.576 113.138 114.554 0.267 0.000 2.896 51 T HA 0.597 4.946 4.350 -0.001 0.000 0.297 51 T C 1.067 175.949 174.700 0.303 0.000 1.108 51 T CA -0.473 61.789 62.100 0.270 0.000 1.004 51 T CB 1.728 70.675 68.868 0.132 0.000 1.159 51 T HN -0.184 nan 8.240 nan 0.000 0.499 52 V N 0.930 120.935 119.914 0.151 0.000 2.343 52 V HA -0.122 3.997 4.120 -0.001 0.000 0.247 52 V C 2.756 178.812 176.094 -0.064 0.000 1.051 52 V CA 2.233 64.453 62.300 -0.133 0.000 1.036 52 V CB -0.922 30.815 31.823 -0.142 0.000 0.654 52 V HN 1.066 nan 8.190 nan 0.000 0.451 53 E N 0.344 120.549 120.200 0.007 0.000 2.051 53 E HA -0.236 4.113 4.350 -0.001 0.000 0.192 53 E C 2.273 178.895 176.600 0.036 0.000 0.991 53 E CA 1.417 57.824 56.400 0.012 0.000 0.799 53 E CB -0.212 29.500 29.700 0.020 0.000 0.748 53 E HN 0.571 nan 8.360 nan 0.000 0.449 54 A N 1.110 123.971 122.820 0.068 0.000 1.902 54 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 54 A C 2.367 180.038 177.584 0.144 0.000 1.181 54 A CA 1.739 53.830 52.037 0.089 0.000 0.623 54 A CB -0.697 18.354 19.000 0.084 0.000 0.818 54 A HN 0.404 nan 8.150 nan 0.000 0.443 55 A N -0.516 122.399 122.820 0.159 0.000 1.902 55 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 55 A C 2.235 179.871 177.584 0.086 0.000 1.181 55 A CA 1.811 53.956 52.037 0.181 0.000 0.623 55 A CB -0.977 18.079 19.000 0.094 0.000 0.818 55 A HN 0.384 nan 8.150 nan 0.000 0.443 56 V N -0.158 119.758 119.914 0.004 0.000 2.287 56 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 56 V C 3.063 179.178 176.094 0.035 0.000 1.053 56 V CA 2.075 64.368 62.300 -0.011 0.000 1.027 56 V CB -1.217 30.584 31.823 -0.037 0.000 0.646 56 V HN 0.626 nan 8.190 nan 0.000 0.447 57 A N -1.137 121.723 122.820 0.067 0.000 1.898 57 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 57 A C 2.201 179.878 177.584 0.155 0.000 1.181 57 A CA 1.924 54.013 52.037 0.086 0.000 0.620 57 A CB -0.735 18.311 19.000 0.078 0.000 0.819 57 A HN 0.600 nan 8.150 nan 0.000 0.442 58 Y N 0.599 120.919 120.300 0.033 0.000 2.181 58 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 58 Y C 2.439 178.367 175.900 0.047 0.000 1.146 58 Y CA 1.744 59.873 58.100 0.048 0.000 1.164 58 Y CB -0.640 37.862 38.460 0.070 0.000 0.982 58 Y HN 0.370 nan 8.280 nan 0.000 0.515 59 R N -0.190 120.304 120.500 -0.009 0.000 2.091 59 R HA -0.248 4.092 4.340 -0.001 0.000 0.238 59 R C 2.306 178.567 176.300 -0.065 0.000 1.136 59 R CA 1.906 57.938 56.100 -0.113 0.000 0.959 59 R CB -0.277 29.978 30.300 -0.075 0.000 0.856 59 R HN 0.295 nan 8.270 nan 0.000 0.437 60 Q N 0.601 120.395 119.800 -0.009 0.000 2.119 60 Q HA -0.089 4.250 4.340 -0.001 0.000 0.201 60 Q C 1.907 177.918 176.000 0.019 0.000 0.972 60 Q CA 1.699 57.503 55.803 0.003 0.000 0.847 60 Q CB -0.012 28.734 28.738 0.013 0.000 0.903 60 Q HN 0.321 nan 8.270 nan 0.000 0.433 61 R N -0.370 120.160 120.500 0.050 0.000 2.081 61 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 61 R C 2.344 178.670 176.300 0.043 0.000 1.131 61 R CA 1.548 57.692 56.100 0.073 0.000 0.960 61 R CB -0.487 29.907 30.300 0.157 0.000 0.856 61 R HN 0.346 nan 8.270 nan 0.000 0.436 62 I N 0.976 121.534 120.570 -0.020 0.000 2.142 62 I HA -0.315 3.855 4.170 -0.001 0.000 0.240 62 I C 2.318 178.458 176.117 0.037 0.000 1.078 62 I CA 1.431 62.716 61.300 -0.024 0.000 1.343 62 I CB -0.339 37.585 38.000 -0.126 0.000 1.046 62 I HN 0.132 nan 8.210 nan 0.000 0.405 63 L N 0.295 121.531 121.223 0.021 0.000 2.079 63 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 63 L C 2.137 179.025 176.870 0.029 0.000 1.081 63 L CA 1.198 56.061 54.840 0.037 0.000 0.752 63 L CB -0.774 41.289 42.059 0.006 0.000 0.896 63 L HN 0.280 nan 8.230 nan 0.000 0.433 64 D N 0.373 120.785 120.400 0.021 0.000 2.182 64 D HA -0.171 4.469 4.640 -0.001 0.000 0.201 64 D C 2.010 178.316 176.300 0.011 0.000 0.986 64 D CA 1.553 55.562 54.000 0.015 0.000 0.847 64 D CB 0.010 40.822 40.800 0.020 0.000 0.942 64 D HN 0.358 nan 8.370 nan 0.000 0.467 65 A N 0.159 122.991 122.820 0.019 0.000 2.251 65 A HA 0.161 4.480 4.320 -0.001 0.000 0.209 65 A C 0.806 178.384 177.584 -0.009 0.000 1.187 65 A CA -0.124 51.920 52.037 0.010 0.000 0.823 65 A CB 0.355 19.372 19.000 0.028 0.000 0.846 65 A HN 0.021 nan 8.150 nan 0.000 0.486 66 V N 2.562 122.479 119.914 0.004 0.000 2.408 66 V HA 0.193 4.313 4.120 -0.001 0.000 0.267 66 V C -2.253 173.778 176.094 -0.105 0.000 1.047 66 V CA -1.533 60.761 62.300 -0.009 0.000 0.937 66 V CB 0.668 32.556 31.823 0.109 0.000 0.999 66 V HN 0.253 nan 8.190 nan 0.000 0.472 67 P HA 0.084 nan 4.420 nan 0.000 0.264 67 P C 0.029 177.141 177.300 -0.313 0.000 1.183 67 P CA 0.102 62.978 63.100 -0.373 0.000 0.763 67 P CB 0.383 31.676 31.700 -0.679 0.000 0.807 68 A N 3.341 126.060 122.820 -0.168 0.000 2.598 68 A HA 0.318 4.638 4.320 -0.001 0.000 0.239 68 A C 1.645 179.188 177.584 -0.068 0.000 1.032 68 A CA 0.979 52.964 52.037 -0.088 0.000 0.760 68 A CB -1.344 17.622 19.000 -0.056 0.000 0.946 68 A HN 0.946 nan 8.150 nan 0.000 0.512 69 G N 1.686 110.494 108.800 0.013 0.000 2.213 69 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.236 69 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.236 69 G C 0.135 175.155 174.900 0.201 0.000 0.991 69 G CA 0.463 45.612 45.100 0.083 0.000 0.629 69 G HN 1.138 nan 8.290 nan 0.000 0.517 70 H N 1.033 120.112 119.070 0.015 0.000 2.668 70 H HA 0.380 4.935 4.556 -0.001 0.000 0.303 70 H C -0.787 174.578 175.328 0.061 0.000 1.074 70 H CA -0.393 55.674 56.048 0.032 0.000 1.406 70 H CB 1.399 31.179 29.762 0.029 0.000 1.442 70 H HN 0.103 nan 8.280 nan 0.000 0.482 71 D N 4.830 125.323 120.400 0.155 0.000 2.524 71 D HA 0.041 4.681 4.640 -0.001 0.000 0.222 71 D C -1.142 175.238 176.300 0.133 0.000 1.142 71 D CA -0.332 53.725 54.000 0.097 0.000 0.973 71 D CB -0.628 40.191 40.800 0.031 0.000 1.025 71 D HN 0.247 nan 8.370 nan 0.000 0.519 72 F N 1.725 121.680 119.950 0.007 0.000 2.482 72 F HA 0.506 5.033 4.527 -0.001 0.000 0.331 72 F C -0.820 174.956 175.800 -0.040 0.000 1.115 72 F CA -0.591 57.401 58.000 -0.014 0.000 0.955 72 F CB 1.936 40.952 39.000 0.026 0.000 1.136 72 F HN -0.114 nan 8.300 nan 0.000 0.452 73 T N 7.755 121.754 114.554 -0.925 0.000 2.815 73 T HA 0.374 4.724 4.350 -0.001 0.000 0.289 73 T C -2.864 171.195 174.700 -1.068 0.000 1.000 73 T CA -1.335 60.305 62.100 -0.766 0.000 0.958 73 T CB 1.401 70.029 68.868 -0.400 0.000 0.944 73 T HN 0.328 nan 8.240 nan 0.000 0.442 74 P HA 0.324 nan 4.420 nan 0.000 0.282 74 P C -0.864 176.259 177.300 -0.295 0.000 1.262 74 P CA -0.496 62.302 63.100 -0.503 0.000 0.773 74 P CB 0.737 32.293 31.700 -0.240 0.000 0.879 75 L N 4.315 125.401 121.223 -0.229 0.000 2.265 75 L HA 0.387 4.727 4.340 -0.001 0.000 0.289 75 L C 0.814 177.679 176.870 -0.010 0.000 1.033 75 L CA -0.675 54.096 54.840 -0.114 0.000 0.814 75 L CB 0.689 42.671 42.059 -0.128 0.000 1.203 75 L HN 0.187 nan 8.230 nan 0.000 0.423 76 M N 2.341 121.978 119.600 0.062 0.000 2.291 76 M HA 0.466 4.946 4.480 -0.001 0.000 0.324 76 M C 0.325 176.805 176.300 0.300 0.000 1.148 76 M CA -0.318 55.084 55.300 0.170 0.000 1.104 76 M CB 1.245 33.953 32.600 0.180 0.000 1.483 76 M HN 0.599 nan 8.290 nan 0.000 0.467 77 T N -1.981 112.766 114.554 0.322 0.000 2.906 77 T HA 0.542 4.891 4.350 -0.001 0.000 0.295 77 T C -0.734 174.045 174.700 0.130 0.000 1.075 77 T CA -0.881 61.356 62.100 0.230 0.000 1.005 77 T CB 1.929 70.871 68.868 0.124 0.000 1.136 77 T HN 0.781 nan 8.240 nan 0.000 0.498 78 C N 2.481 121.593 119.300 -0.313 0.000 2.341 78 C HA 0.601 5.061 4.460 -0.001 0.000 0.338 78 C C -0.262 174.673 174.990 -0.091 0.000 1.257 78 C CA -0.869 57.851 59.018 -0.497 0.000 1.883 78 C CB -0.796 26.213 27.740 -1.219 0.000 2.334 78 C HN 0.929 nan 8.230 nan 0.000 0.524 79 Y N 6.518 126.789 120.300 -0.048 0.000 2.436 79 Y HA 0.464 5.013 4.550 -0.001 0.000 0.343 79 Y C 0.113 176.025 175.900 0.020 0.000 1.008 79 Y CA -0.184 57.956 58.100 0.067 0.000 1.241 79 Y CB 0.350 38.886 38.460 0.127 0.000 1.153 79 Y HN 0.621 nan 8.280 nan 0.000 0.521 80 L N 6.679 127.890 121.223 -0.020 0.000 2.416 80 L HA 0.263 4.603 4.340 -0.001 0.000 0.272 80 L C 0.434 177.376 176.870 0.120 0.000 1.161 80 L CA -0.058 54.787 54.840 0.008 0.000 0.845 80 L CB 0.569 42.587 42.059 -0.069 0.000 1.119 80 L HN 0.709 nan 8.230 nan 0.000 0.464 81 T N -2.788 111.850 114.554 0.140 0.000 2.901 81 T HA 0.266 4.616 4.350 -0.001 0.000 0.293 81 T C 0.420 175.174 174.700 0.091 0.000 1.084 81 T CA -0.887 61.311 62.100 0.164 0.000 1.008 81 T CB 1.911 70.884 68.868 0.174 0.000 1.170 81 T HN 0.419 nan 8.240 nan 0.000 0.509 82 D N 1.155 121.607 120.400 0.087 0.000 2.182 82 D HA -0.086 4.554 4.640 -0.001 0.000 0.201 82 D C 2.015 178.342 176.300 0.045 0.000 0.986 82 D CA 1.986 56.020 54.000 0.058 0.000 0.847 82 D CB -0.181 40.653 40.800 0.057 0.000 0.942 82 D HN 0.713 nan 8.370 nan 0.000 0.467 83 S N -0.429 115.300 115.700 0.048 0.000 2.540 83 S HA 0.109 4.578 4.470 -0.001 0.000 0.218 83 S C 0.661 175.283 174.600 0.035 0.000 0.977 83 S CA -0.619 57.602 58.200 0.036 0.000 0.918 83 S CB -0.105 63.115 63.200 0.032 0.000 0.806 83 S HN 0.093 nan 8.310 nan 0.000 0.496 84 L N 3.409 124.657 121.223 0.041 0.000 2.525 84 L HA 0.286 4.626 4.340 -0.001 0.000 0.278 84 L C -0.041 176.849 176.870 0.033 0.000 1.218 84 L CA 0.384 55.248 54.840 0.041 0.000 0.878 84 L CB 0.163 42.246 42.059 0.039 0.000 1.127 84 L HN 0.123 nan 8.230 nan 0.000 0.492 85 D N 6.477 126.901 120.400 0.040 0.000 2.348 85 D HA 0.159 4.798 4.640 -0.001 0.000 0.253 85 D C -1.823 174.501 176.300 0.041 0.000 1.161 85 D CA -1.905 52.118 54.000 0.038 0.000 0.876 85 D CB 1.657 42.484 40.800 0.044 0.000 1.160 85 D HN 0.403 nan 8.370 nan 0.000 0.459 86 P HA -0.106 nan 4.420 nan 0.000 0.218 86 P C 0.818 178.146 177.300 0.047 0.000 1.148 86 P CA 0.789 63.905 63.100 0.026 0.000 0.822 86 P CB 0.317 32.025 31.700 0.013 0.000 0.784 87 N N -0.433 118.297 118.700 0.051 0.000 2.244 87 N HA -0.155 4.585 4.740 -0.001 0.000 0.183 87 N C 1.733 177.298 175.510 0.092 0.000 1.016 87 N CA 1.023 54.111 53.050 0.063 0.000 0.866 87 N CB -0.538 37.979 38.487 0.049 0.000 0.980 87 N HN 0.238 nan 8.380 nan 0.000 0.430 88 E N 1.194 121.456 120.200 0.102 0.000 2.046 88 E HA -0.009 4.340 4.350 -0.001 0.000 0.190 88 E C 1.967 178.714 176.600 0.244 0.000 0.982 88 E CA 0.470 56.959 56.400 0.148 0.000 0.800 88 E CB -0.361 29.421 29.700 0.136 0.000 0.756 88 E HN 0.165 nan 8.360 nan 0.000 0.449 89 L N 0.819 122.159 121.223 0.196 0.000 1.989 89 L HA -0.224 4.116 4.340 -0.001 0.000 0.211 89 L C 2.479 179.517 176.870 0.280 0.000 1.071 89 L CA 2.352 57.318 54.840 0.210 0.000 0.749 89 L CB -0.592 41.490 42.059 0.039 0.000 0.890 89 L HN 0.395 nan 8.230 nan 0.000 0.431 90 E N -0.196 120.109 120.200 0.175 0.000 2.058 90 E HA -0.322 4.028 4.350 -0.001 0.000 0.194 90 E C 2.284 179.028 176.600 0.239 0.000 0.997 90 E CA 1.526 58.041 56.400 0.192 0.000 0.801 90 E CB -0.061 29.710 29.700 0.117 0.000 0.746 90 E HN 0.339 nan 8.360 nan 0.000 0.450 91 R N -0.347 120.260 120.500 0.178 0.000 2.080 91 R HA -0.141 4.198 4.340 -0.001 0.000 0.236 91 R C 2.429 178.795 176.300 0.111 0.000 1.137 91 R CA 1.812 57.986 56.100 0.124 0.000 0.943 91 R CB -0.677 29.675 30.300 0.087 0.000 0.846 91 R HN 0.273 nan 8.270 nan 0.000 0.431 92 G N -0.126 108.762 108.800 0.148 0.000 2.442 92 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.219 92 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.219 92 G C 1.237 176.210 174.900 0.121 0.000 1.141 92 G CA 0.689 45.757 45.100 -0.054 0.000 0.763 92 G HN 0.390 nan 8.290 nan 0.000 0.554 93 F N 2.138 122.195 119.950 0.178 0.000 2.113 93 F HA -0.023 4.504 4.527 -0.000 0.000 0.297 93 F C 2.362 178.197 175.800 0.058 0.000 1.103 93 F CA 1.491 59.575 58.000 0.141 0.000 1.248 93 F CB -0.166 38.918 39.000 0.139 0.000 0.999 93 F HN 0.055 nan 8.300 nan 0.000 0.475 94 N N 0.611 119.368 118.700 0.095 0.000 2.244 94 N HA -0.140 4.599 4.740 -0.001 0.000 0.183 94 N C 1.447 176.904 175.510 -0.089 0.000 1.016 94 N CA 1.323 54.352 53.050 -0.035 0.000 0.866 94 N CB -0.451 38.066 38.487 0.050 0.000 0.980 94 N HN 0.507 nan 8.380 nan 0.000 0.430 95 E N -0.283 119.876 120.200 -0.068 0.000 2.502 95 E HA 0.106 4.456 4.350 -0.001 0.000 0.194 95 E C 0.700 177.228 176.600 -0.121 0.000 1.062 95 E CA 0.155 56.501 56.400 -0.090 0.000 0.867 95 E CB 0.007 29.655 29.700 -0.087 0.000 0.888 95 E HN 0.362 nan 8.360 nan 0.000 0.510 96 G N 0.815 109.523 108.800 -0.154 0.000 2.153 96 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.252 96 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.252 96 G C 0.934 175.763 174.900 -0.118 0.000 0.994 96 G CA 0.490 45.498 45.100 -0.154 0.000 0.698 96 G HN 0.251 nan 8.290 nan 0.000 0.521 97 V N -0.754 119.072 119.914 -0.147 0.000 2.331 97 V HA 0.279 4.399 4.120 -0.001 0.000 0.242 97 V C 1.386 177.410 176.094 -0.116 0.000 1.034 97 V CA 1.320 63.490 62.300 -0.216 0.000 1.027 97 V CB -0.266 31.308 31.823 -0.416 0.000 0.667 97 V HN 0.329 nan 8.190 nan 0.000 0.457 98 F N 0.377 120.392 119.950 0.109 0.000 2.411 98 F HA 0.268 4.795 4.527 -0.001 0.000 0.355 98 F C 1.436 177.382 175.800 0.243 0.000 1.117 98 F CA -0.405 57.698 58.000 0.171 0.000 1.139 98 F CB 1.477 40.600 39.000 0.204 0.000 1.120 98 F HN -0.139 nan 8.300 nan 0.000 0.493 99 T N 2.204 116.999 114.554 0.403 0.000 2.978 99 T HA 0.270 4.620 4.350 -0.001 0.000 0.262 99 T C 0.523 175.486 174.700 0.437 0.000 1.063 99 T CA 0.782 63.109 62.100 0.378 0.000 1.140 99 T CB 0.164 69.187 68.868 0.259 0.000 0.886 99 T HN 0.653 nan 8.240 nan 0.000 0.470 100 A N -0.192 122.828 122.820 0.335 0.000 2.581 100 A HA 0.874 5.194 4.320 -0.001 0.000 0.290 100 A C -1.392 176.224 177.584 0.053 0.000 1.119 100 A CA -0.415 51.742 52.037 0.198 0.000 0.670 100 A CB 0.700 19.855 19.000 0.258 0.000 1.280 100 A HN 0.346 nan 8.150 nan 0.000 0.425 104 Y N 5.607 125.774 120.300 -0.222 0.000 2.328 104 Y HA 0.631 5.181 4.550 -0.001 0.000 0.337 104 Y C -1.975 173.862 175.900 -0.104 0.000 1.008 104 Y CA -1.990 56.003 58.100 -0.179 0.000 1.129 104 Y CB 1.349 39.654 38.460 -0.258 0.000 1.185 104 Y HN 0.451 nan 8.280 nan 0.000 0.476 105 P HA 0.060 nan 4.420 nan 0.000 0.268 105 P C -0.714 176.630 177.300 0.072 0.000 1.204 105 P CA -0.231 62.924 63.100 0.092 0.000 0.768 105 P CB 0.626 32.389 31.700 0.104 0.000 0.842 106 A N 4.244 127.109 122.820 0.075 0.000 2.566 106 A HA 0.066 4.386 4.320 -0.001 0.000 0.245 106 A C 0.628 178.224 177.584 0.020 0.000 1.056 106 A CA 0.315 52.384 52.037 0.054 0.000 0.757 106 A CB -1.029 18.003 19.000 0.054 0.000 0.979 106 A HN 0.726 nan 8.150 nan 0.000 0.508 115 G N 1.015 110.015 108.800 0.334 0.000 2.590 115 G HA2 0.295 4.254 3.960 -0.001 0.000 0.276 115 G HA3 0.295 4.254 3.960 -0.001 0.000 0.276 115 G C 0.153 175.157 174.900 0.172 0.000 1.337 115 G CA -0.215 45.046 45.100 0.267 0.000 1.030 115 G HN 0.021 nan 8.290 nan 0.000 0.534 116 V N 0.137 120.114 119.914 0.105 0.000 2.498 116 V HA 0.239 4.359 4.120 -0.001 0.000 0.279 116 V C 1.638 177.779 176.094 0.078 0.000 1.048 116 V CA 0.515 62.864 62.300 0.081 0.000 0.967 116 V CB 1.187 33.039 31.823 0.049 0.000 0.988 116 V HN 1.036 nan 8.190 nan 0.000 0.473 117 T N 0.122 114.717 114.554 0.068 0.000 3.031 117 T HA 0.114 4.464 4.350 -0.001 0.000 0.254 117 T C 0.653 175.384 174.700 0.052 0.000 1.060 117 T CA 0.584 62.720 62.100 0.060 0.000 1.135 117 T CB 0.185 69.084 68.868 0.052 0.000 0.896 117 T HN 0.765 nan 8.240 nan 0.000 0.472 118 S N -0.569 115.156 115.700 0.041 0.000 2.579 118 S HA 0.591 5.061 4.470 -0.001 0.000 0.272 118 S C 0.666 175.277 174.600 0.018 0.000 1.141 118 S CA -0.592 57.624 58.200 0.027 0.000 0.843 118 S CB 1.776 64.985 63.200 0.015 0.000 1.122 118 S HN -0.097 nan 8.310 nan 0.000 0.468 119 V N 1.212 121.127 119.914 0.001 0.000 2.407 119 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 119 V C 1.985 178.072 176.094 -0.012 0.000 1.055 119 V CA 2.289 64.582 62.300 -0.011 0.000 1.049 119 V CB -0.916 30.884 31.823 -0.038 0.000 0.662 119 V HN 0.905 nan 8.190 nan 0.000 0.455 120 D N 0.511 120.904 120.400 -0.012 0.000 2.149 120 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 120 D C 2.177 178.476 176.300 -0.002 0.000 0.990 120 D CA 1.581 55.575 54.000 -0.010 0.000 0.839 120 D CB -0.301 40.493 40.800 -0.009 0.000 0.948 120 D HN 0.458 nan 8.370 nan 0.000 0.460 121 A N 0.629 123.453 122.820 0.006 0.000 2.015 121 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 121 A C 2.001 179.591 177.584 0.011 0.000 1.163 121 A CA 0.912 52.956 52.037 0.012 0.000 0.646 121 A CB -0.590 18.422 19.000 0.021 0.000 0.806 121 A HN 0.436 nan 8.150 nan 0.000 0.448 122 I N -5.383 115.191 120.570 0.007 0.000 3.889 122 I HA 0.231 4.401 4.170 -0.001 0.000 0.332 122 I C 1.394 177.506 176.117 -0.008 0.000 1.493 122 I CA -0.219 61.082 61.300 0.002 0.000 1.158 122 I CB 0.239 38.241 38.000 0.002 0.000 1.117 122 I HN -0.075 nan 8.210 nan 0.000 0.411 123 M N 1.910 121.505 119.600 -0.009 0.000 2.080 123 M HA -0.040 4.439 4.480 -0.001 0.000 0.260 123 M C -0.302 175.988 176.300 -0.015 0.000 1.068 123 M CA 2.140 57.431 55.300 -0.015 0.000 1.109 123 M CB -2.081 30.511 32.600 -0.014 0.000 1.342 123 M HN 0.197 nan 8.290 nan 0.000 0.405 124 P HA -0.082 nan 4.420 nan 0.000 0.216 124 P C 1.884 179.175 177.300 -0.015 0.000 1.150 124 P CA 1.040 64.134 63.100 -0.010 0.000 0.837 124 P CB -0.121 31.577 31.700 -0.003 0.000 0.786 125 V N -0.473 119.431 119.914 -0.015 0.000 2.307 125 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 125 V C 2.438 178.507 176.094 -0.042 0.000 1.045 125 V CA 1.653 63.938 62.300 -0.025 0.000 1.024 125 V CB -1.253 30.557 31.823 -0.022 0.000 0.651 125 V HN 0.063 nan 8.190 nan 0.000 0.449 126 L N -0.388 120.811 121.223 -0.040 0.000 2.093 126 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 126 L C 2.551 179.390 176.870 -0.051 0.000 1.085 126 L CA 1.576 56.386 54.840 -0.049 0.000 0.755 126 L CB -0.683 41.352 42.059 -0.040 0.000 0.904 126 L HN 0.382 nan 8.230 nan 0.000 0.435 127 E N -0.124 120.053 120.200 -0.039 0.000 2.110 127 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 127 E C 2.221 178.795 176.600 -0.044 0.000 0.988 127 E CA 0.876 57.254 56.400 -0.037 0.000 0.804 127 E CB -0.029 29.655 29.700 -0.025 0.000 0.745 127 E HN 0.214 nan 8.360 nan 0.000 0.458 128 R N 1.042 121.516 120.500 -0.044 0.000 2.073 128 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 128 R C 2.112 178.358 176.300 -0.091 0.000 1.134 128 R CA 1.559 57.629 56.100 -0.049 0.000 0.952 128 R CB -0.307 29.973 30.300 -0.034 0.000 0.850 128 R HN 0.135 nan 8.270 nan 0.000 0.433 129 M N 0.035 119.566 119.600 -0.115 0.000 2.106 129 M HA -0.203 4.277 4.480 -0.001 0.000 0.259 129 M C 2.268 178.470 176.300 -0.163 0.000 1.068 129 M CA 2.194 57.386 55.300 -0.180 0.000 1.100 129 M CB -0.446 32.059 32.600 -0.158 0.000 1.351 129 M HN 0.320 nan 8.290 nan 0.000 0.404 130 E N 0.567 120.703 120.200 -0.106 0.000 2.051 130 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 130 E C 1.973 178.526 176.600 -0.078 0.000 0.991 130 E CA 1.095 57.444 56.400 -0.086 0.000 0.799 130 E CB 0.178 29.842 29.700 -0.059 0.000 0.748 130 E HN 0.276 nan 8.360 nan 0.000 0.449 131 K N 0.699 121.060 120.400 -0.065 0.000 2.063 131 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 131 K C 2.283 178.858 176.600 -0.043 0.000 1.048 131 K CA 1.593 57.853 56.287 -0.044 0.000 0.928 131 K CB -0.469 32.013 32.500 -0.029 0.000 0.713 131 K HN 0.495 nan 8.250 nan 0.000 0.442 132 I N -3.219 117.303 120.570 -0.079 0.000 3.578 132 I HA 0.201 4.371 4.170 -0.001 0.000 0.295 132 I C 0.847 176.920 176.117 -0.073 0.000 1.280 132 I CA 0.705 61.973 61.300 -0.054 0.000 1.347 132 I CB -0.113 37.842 38.000 -0.077 0.000 1.051 132 I HN 0.171 nan 8.210 nan 0.000 0.460 133 G N 2.375 111.092 108.800 -0.138 0.000 2.149 133 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.235 133 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.235 133 G C 0.080 174.853 174.900 -0.211 0.000 1.018 133 G CA 0.345 45.377 45.100 -0.114 0.000 0.728 133 G HN 0.547 nan 8.290 nan 0.000 0.508 134 M N 1.725 121.051 119.600 -0.457 0.000 2.120 134 M HA 0.462 4.942 4.480 -0.001 0.000 0.354 134 M C -1.957 174.203 176.300 -0.232 0.000 1.287 134 M CA -2.125 52.865 55.300 -0.517 0.000 1.103 134 M CB 1.079 33.209 32.600 -0.784 0.000 1.623 134 M HN -0.006 nan 8.290 nan 0.000 0.471 135 P HA 0.109 nan 4.420 nan 0.000 0.271 135 P C -1.307 175.956 177.300 -0.060 0.000 1.218 135 P CA -0.378 62.659 63.100 -0.105 0.000 0.780 135 P CB 0.566 32.162 31.700 -0.173 0.000 0.901 136 L N 3.900 125.098 121.223 -0.043 0.000 2.287 136 L HA 0.367 4.707 4.340 -0.001 0.000 0.287 136 L C -0.897 175.957 176.870 -0.027 0.000 1.022 136 L CA -0.329 54.484 54.840 -0.045 0.000 0.814 136 L CB 0.309 42.339 42.059 -0.049 0.000 1.217 136 L HN 0.176 nan 8.230 nan 0.000 0.420 137 L N 6.146 127.340 121.223 -0.048 0.000 2.282 137 L HA 0.623 4.962 4.340 -0.001 0.000 0.288 137 L C -0.743 176.044 176.870 -0.139 0.000 1.033 137 L CA -0.926 53.878 54.840 -0.061 0.000 0.807 137 L CB 1.597 43.627 42.059 -0.049 0.000 1.209 137 L HN 0.301 nan 8.230 nan 0.000 0.423 138 V N 1.593 121.427 119.914 -0.132 0.000 2.444 138 V HA 0.185 4.305 4.120 -0.001 0.000 0.294 138 V C -0.378 175.597 176.094 -0.199 0.000 1.022 138 V CA -0.633 61.560 62.300 -0.178 0.000 0.850 138 V CB 1.508 33.223 31.823 -0.180 0.000 0.992 138 V HN 0.688 nan 8.190 nan 0.000 0.426 139 H N 3.543 122.430 119.070 -0.305 0.000 2.969 139 H HA 0.476 5.032 4.556 -0.001 0.000 0.269 139 H C 0.784 175.880 175.328 -0.387 0.000 1.223 139 H CA -0.054 55.899 56.048 -0.159 0.000 1.400 139 H CB 0.683 30.424 29.762 -0.035 0.000 1.500 139 H HN 0.805 nan 8.280 nan 0.000 0.486 140 G N 5.202 113.714 108.800 -0.481 0.000 3.161 140 G HA2 0.176 4.136 3.960 -0.001 0.000 0.293 140 G HA3 0.176 4.136 3.960 -0.001 0.000 0.293 140 G C -0.644 173.806 174.900 -0.751 0.000 0.893 140 G CA -0.465 43.861 45.100 -1.289 0.000 1.756 140 G HN 0.703 nan 8.290 nan 0.000 0.549 141 E N 0.412 120.314 120.200 -0.497 0.000 2.308 141 E HA 0.334 4.684 4.350 -0.001 0.000 0.275 141 E C -0.202 176.522 176.600 0.207 0.000 0.890 141 E CA -0.938 55.470 56.400 0.013 0.000 0.754 141 E CB 2.945 32.725 29.700 0.133 0.000 1.207 141 E HN 0.278 nan 8.360 nan 0.000 0.426 142 V N -0.202 119.888 119.914 0.294 0.000 2.953 142 V HA 0.457 4.576 4.120 -0.001 0.000 0.304 142 V C 0.673 176.861 176.094 0.156 0.000 1.073 142 V CA 0.253 62.700 62.300 0.246 0.000 1.064 142 V CB 1.242 33.183 31.823 0.197 0.000 1.047 142 V HN 0.968 nan 8.190 nan 0.000 0.478 143 T N -1.991 112.646 114.554 0.139 0.000 3.111 143 T HA 0.191 4.541 4.350 -0.001 0.000 0.284 143 T C 0.568 175.320 174.700 0.087 0.000 0.983 143 T CA 0.006 62.161 62.100 0.091 0.000 0.900 143 T CB -0.700 68.202 68.868 0.057 0.000 1.132 143 T HN 0.944 nan 8.240 nan 0.000 0.531 144 H N 1.536 120.631 119.070 0.041 0.000 3.001 144 H HA 0.401 4.957 4.556 -0.001 0.000 0.334 144 H C 1.549 176.892 175.328 0.026 0.000 1.034 144 H CA 0.740 56.806 56.048 0.030 0.000 1.420 144 H CB 1.406 31.184 29.762 0.028 0.000 1.405 144 H HN 0.312 nan 8.280 nan 0.000 0.593 145 A N 4.343 127.048 122.820 -0.192 0.000 2.019 145 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 145 A C 1.757 179.406 177.584 0.108 0.000 1.164 145 A CA 1.590 53.599 52.037 -0.046 0.000 0.644 145 A CB -0.040 18.883 19.000 -0.128 0.000 0.805 145 A HN 0.732 nan 8.150 nan 0.000 0.449 146 D N -0.508 120.084 120.400 0.320 0.000 2.363 146 D HA 0.105 4.745 4.640 -0.001 0.000 0.220 146 D C 0.254 176.644 176.300 0.150 0.000 0.994 146 D CA 0.389 54.529 54.000 0.233 0.000 0.890 146 D CB -0.071 40.873 40.800 0.240 0.000 0.906 146 D HN 0.465 nan 8.370 nan 0.000 0.530 147 I N 1.360 122.025 120.570 0.159 0.000 2.325 147 I HA 0.019 4.188 4.170 -0.001 0.000 0.291 147 I C 0.736 176.908 176.117 0.091 0.000 1.019 147 I CA -0.665 60.698 61.300 0.105 0.000 1.302 147 I CB 1.072 39.135 38.000 0.104 0.000 1.401 147 I HN -0.177 nan 8.210 nan 0.000 0.485 148 D N 5.896 126.351 120.400 0.093 0.000 2.525 148 D HA -0.085 4.554 4.640 -0.001 0.000 0.235 148 D C 1.185 177.535 176.300 0.084 0.000 1.137 148 D CA 0.372 54.438 54.000 0.111 0.000 0.868 148 D CB 1.086 41.977 40.800 0.153 0.000 1.180 148 D HN 0.595 nan 8.370 nan 0.000 0.465 149 I N 3.510 124.090 120.570 0.016 0.000 2.264 149 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 149 I C 1.463 177.445 176.117 -0.225 0.000 1.111 149 I CA 1.166 62.380 61.300 -0.143 0.000 1.382 149 I CB -0.022 37.808 38.000 -0.285 0.000 1.060 149 I HN 0.392 nan 8.210 nan 0.000 0.418 150 F N 0.636 120.606 119.950 0.033 0.000 2.502 150 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 150 F C 1.760 177.554 175.800 -0.011 0.000 1.111 150 F CA 0.718 58.723 58.000 0.009 0.000 1.445 150 F CB -0.309 38.705 39.000 0.022 0.000 1.081 150 F HN 0.136 nan 8.300 nan 0.000 0.558 151 D N -0.675 119.811 120.400 0.143 0.000 2.360 151 D HA 0.051 4.691 4.640 -0.001 0.000 0.210 151 D C 2.039 178.380 176.300 0.069 0.000 1.047 151 D CA 0.260 54.318 54.000 0.096 0.000 0.854 151 D CB -0.104 40.754 40.800 0.097 0.000 0.936 151 D HN 0.231 nan 8.370 nan 0.000 0.514 152 R N 0.576 121.108 120.500 0.053 0.000 2.115 152 R HA -0.059 4.281 4.340 -0.001 0.000 0.226 152 R C 2.018 178.383 176.300 0.107 0.000 1.100 152 R CA 0.840 56.985 56.100 0.076 0.000 0.980 152 R CB 0.086 30.421 30.300 0.057 0.000 0.875 152 R HN 0.231 nan 8.270 nan 0.000 0.445 153 E N 0.813 121.050 120.200 0.062 0.000 2.028 153 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 153 E C 1.959 178.652 176.600 0.155 0.000 0.988 153 E CA 1.177 57.635 56.400 0.097 0.000 0.799 153 E CB -0.050 29.645 29.700 -0.009 0.000 0.755 153 E HN 0.324 nan 8.360 nan 0.000 0.447 154 A N 1.413 124.279 122.820 0.077 0.000 1.908 154 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 154 A C 2.193 179.819 177.584 0.071 0.000 1.181 154 A CA 1.423 53.500 52.037 0.067 0.000 0.627 154 A CB -0.514 18.512 19.000 0.044 0.000 0.818 154 A HN 0.144 nan 8.150 nan 0.000 0.445 155 R N -1.766 118.784 120.500 0.082 0.000 2.115 155 R HA -0.073 4.267 4.340 -0.001 0.000 0.230 155 R C 1.869 178.203 176.300 0.057 0.000 1.111 155 R CA 1.225 57.361 56.100 0.058 0.000 0.976 155 R CB -0.972 29.368 30.300 0.066 0.000 0.870 155 R HN 0.665 nan 8.270 nan 0.000 0.445 156 F N 1.412 121.349 119.950 -0.023 0.000 2.146 156 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 156 F C 2.117 177.835 175.800 -0.136 0.000 1.096 156 F CA 1.112 59.078 58.000 -0.056 0.000 1.275 156 F CB -0.189 38.793 39.000 -0.030 0.000 1.008 156 F HN -0.161 nan 8.300 nan 0.000 0.480 157 I N 0.942 121.514 120.570 0.004 0.000 2.118 157 I HA -0.367 3.803 4.170 -0.001 0.000 0.241 157 I C 2.552 178.478 176.117 -0.318 0.000 1.070 157 I CA 2.208 63.352 61.300 -0.260 0.000 1.327 157 I CB -0.843 36.993 38.000 -0.272 0.000 1.034 157 I HN 0.315 nan 8.210 nan 0.000 0.405 158 E N 0.938 121.025 120.200 -0.189 0.000 2.072 158 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 158 E C 2.050 178.549 176.600 -0.167 0.000 0.985 158 E CA 1.757 58.072 56.400 -0.142 0.000 0.801 158 E CB -0.339 29.317 29.700 -0.075 0.000 0.750 158 E HN 0.542 nan 8.360 nan 0.000 0.452 159 S N -0.477 115.097 115.700 -0.208 0.000 2.503 159 S HA 0.129 4.598 4.470 -0.001 0.000 0.215 159 S C 1.663 176.079 174.600 -0.306 0.000 1.003 159 S CA 0.274 58.352 58.200 -0.202 0.000 0.910 159 S CB 0.791 63.905 63.200 -0.144 0.000 0.790 159 S HN 0.189 nan 8.310 nan 0.000 0.514 160 V N 0.380 119.971 119.914 -0.538 0.000 3.161 160 V HA 0.277 4.396 4.120 -0.001 0.000 0.221 160 V C 2.127 177.861 176.094 -0.601 0.000 1.296 160 V CA 0.726 62.611 62.300 -0.691 0.000 1.306 160 V CB -0.399 30.651 31.823 -1.288 0.000 1.171 160 V HN 0.387 nan 8.190 nan 0.000 0.513 161 M N 1.311 120.465 119.600 -0.743 0.000 2.065 161 M HA -0.167 4.313 4.480 -0.001 0.000 0.259 161 M C 1.974 178.172 176.300 -0.172 0.000 1.069 161 M CA 2.469 57.542 55.300 -0.378 0.000 1.110 161 M CB -0.436 31.942 32.600 -0.369 0.000 1.328 161 M HN 0.392 nan 8.290 nan 0.000 0.405 162 E N -0.493 119.605 120.200 -0.169 0.000 2.072 162 E HA -0.076 4.274 4.350 -0.001 0.000 0.191 162 E C -0.786 175.799 176.600 -0.024 0.000 0.985 162 E CA 1.550 57.951 56.400 0.001 0.000 0.801 162 E CB -1.464 28.244 29.700 0.012 0.000 0.750 162 E HN 0.341 nan 8.360 nan 0.000 0.452 163 P HA -0.136 nan 4.420 nan 0.000 0.215 163 P C 1.515 178.778 177.300 -0.062 0.000 1.153 163 P CA 0.944 64.002 63.100 -0.070 0.000 0.853 163 P CB -0.125 31.517 31.700 -0.098 0.000 0.788 164 L N 0.167 121.337 121.223 -0.088 0.000 1.989 164 L HA -0.166 4.174 4.340 -0.001 0.000 0.211 164 L C 2.302 179.155 176.870 -0.029 0.000 1.071 164 L CA 1.986 56.787 54.840 -0.065 0.000 0.749 164 L CB -1.086 40.923 42.059 -0.083 0.000 0.890 164 L HN -0.190 nan 8.230 nan 0.000 0.431 165 R N -1.101 119.395 120.500 -0.006 0.000 2.120 165 R HA -0.118 4.222 4.340 -0.001 0.000 0.234 165 R C 2.166 178.474 176.300 0.012 0.000 1.123 165 R CA 1.141 57.253 56.100 0.021 0.000 0.975 165 R CB -0.296 30.047 30.300 0.071 0.000 0.866 165 R HN 0.538 nan 8.270 nan 0.000 0.446 166 Q N 0.138 119.943 119.800 0.008 0.000 2.172 166 Q HA -0.120 4.220 4.340 -0.001 0.000 0.200 166 Q C 1.965 177.960 176.000 -0.008 0.000 0.964 166 Q CA 1.126 56.930 55.803 0.002 0.000 0.855 166 Q CB -0.063 28.676 28.738 0.001 0.000 0.918 166 Q HN 0.298 nan 8.270 nan 0.000 0.444 167 R N 0.021 120.512 120.500 -0.015 0.000 2.075 167 R HA 0.050 4.390 4.340 -0.001 0.000 0.226 167 R C 0.412 176.701 176.300 -0.018 0.000 1.114 167 R CA 0.555 56.644 56.100 -0.019 0.000 0.972 167 R CB 0.275 30.559 30.300 -0.026 0.000 0.869 167 R HN 0.070 nan 8.270 nan 0.000 0.437 168 L N 1.954 123.166 121.223 -0.018 0.000 2.435 168 L HA 0.257 4.597 4.340 -0.001 0.000 0.253 168 L C 0.761 177.621 176.870 -0.016 0.000 1.087 168 L CA -0.453 54.375 54.840 -0.020 0.000 0.950 168 L CB 1.692 43.735 42.059 -0.026 0.000 1.304 168 L HN 0.278 nan 8.230 nan 0.000 0.453 169 T N -2.842 111.703 114.554 -0.014 0.000 3.035 169 T HA -0.055 4.294 4.350 -0.001 0.000 0.268 169 T C 1.474 176.165 174.700 -0.015 0.000 1.109 169 T CA 0.904 62.998 62.100 -0.010 0.000 1.119 169 T CB 0.259 69.122 68.868 -0.009 0.000 0.900 169 T HN 0.476 nan 8.240 nan 0.000 0.503 170 A N 0.250 123.055 122.820 -0.024 0.000 2.275 170 A HA 0.551 4.871 4.320 -0.001 0.000 0.212 170 A C 0.743 178.300 177.584 -0.045 0.000 1.201 170 A CA -0.460 51.557 52.037 -0.034 0.000 0.843 170 A CB -0.304 18.673 19.000 -0.037 0.000 0.873 170 A HN 0.493 nan 8.150 nan 0.000 0.492 171 L N 0.893 122.095 121.223 -0.035 0.000 2.367 171 L HA 0.253 4.593 4.340 -0.001 0.000 0.275 171 L C -0.080 176.776 176.870 -0.023 0.000 1.129 171 L CA 0.223 55.038 54.840 -0.042 0.000 0.839 171 L CB 0.494 42.532 42.059 -0.034 0.000 1.133 171 L HN 0.137 nan 8.230 nan 0.000 0.453 172 K N 4.437 124.809 120.400 -0.046 0.000 2.227 172 K HA 0.532 4.852 4.320 -0.001 0.000 0.280 172 K C -1.228 175.428 176.600 0.094 0.000 1.041 172 K CA -0.571 55.716 56.287 -0.001 0.000 0.905 172 K CB 1.461 33.839 32.500 -0.203 0.000 1.068 172 K HN 0.407 nan 8.250 nan 0.000 0.470 173 V N 3.582 123.623 119.914 0.211 0.000 2.531 173 V HA 0.242 4.361 4.120 -0.001 0.000 0.301 173 V C -0.471 175.681 176.094 0.095 0.000 1.034 173 V CA -1.027 61.345 62.300 0.120 0.000 0.865 173 V CB 1.961 33.824 31.823 0.067 0.000 0.995 173 V HN 0.438 nan 8.190 nan 0.000 0.424 174 V N 5.056 124.989 119.914 0.031 0.000 2.350 174 V HA 0.351 4.471 4.120 -0.001 0.000 0.276 174 V C -0.188 175.922 176.094 0.027 0.000 1.028 174 V CA -0.342 61.923 62.300 -0.058 0.000 0.860 174 V CB 1.315 33.130 31.823 -0.012 0.000 0.990 174 V HN 0.786 nan 8.190 nan 0.000 0.453 175 F N 4.869 124.744 119.950 -0.126 0.000 2.439 175 F HA 0.273 4.799 4.527 -0.001 0.000 0.356 175 F C 0.980 176.679 175.800 -0.170 0.000 1.161 175 F CA -0.694 57.245 58.000 -0.101 0.000 1.151 175 F CB 0.341 39.326 39.000 -0.026 0.000 1.222 175 F HN 0.541 nan 8.300 nan 0.000 0.558 176 E N 4.221 124.479 120.200 0.096 0.000 2.390 176 E HA -0.027 4.323 4.350 -0.001 0.000 0.261 176 E C 0.124 176.549 176.600 -0.292 0.000 1.076 176 E CA -0.149 56.147 56.400 -0.174 0.000 0.905 176 E CB 0.260 29.769 29.700 -0.319 0.000 0.984 176 E HN 0.711 nan 8.360 nan 0.000 0.427 177 H N -1.072 117.942 119.070 -0.093 0.000 2.133 177 H HA -0.219 4.337 4.556 -0.001 0.000 0.319 177 H C 0.029 175.138 175.328 -0.365 0.000 0.911 177 H CA 0.415 56.333 56.048 -0.216 0.000 1.058 177 H CB -2.618 26.997 29.762 -0.245 0.000 1.594 177 H HN 0.445 nan 8.280 nan 0.000 0.331 178 I N -1.712 118.714 120.570 -0.241 0.000 2.696 178 I HA 0.395 4.565 4.170 -0.001 0.000 0.284 178 I C 1.056 176.934 176.117 -0.399 0.000 1.129 178 I CA 0.177 61.208 61.300 -0.449 0.000 1.410 178 I CB 1.458 39.087 38.000 -0.617 0.000 1.399 178 I HN 0.531 nan 8.210 nan 0.000 0.579 179 T N -0.512 113.803 114.554 -0.398 0.000 3.087 179 T HA 0.208 4.558 4.350 -0.001 0.000 0.283 179 T C 0.461 175.060 174.700 -0.169 0.000 0.956 179 T CA 0.337 62.233 62.100 -0.340 0.000 0.894 179 T CB -0.359 68.234 68.868 -0.458 0.000 1.160 179 T HN 0.911 nan 8.240 nan 0.000 0.532 180 T N -1.109 113.337 114.554 -0.180 0.000 2.907 180 T HA 0.522 4.872 4.350 -0.001 0.000 0.292 180 T C 0.758 175.499 174.700 0.069 0.000 1.043 180 T CA -0.866 61.170 62.100 -0.107 0.000 1.003 180 T CB 2.860 71.584 68.868 -0.240 0.000 1.084 180 T HN 0.006 nan 8.240 nan 0.000 0.483 181 K N 0.937 121.541 120.400 0.339 0.000 2.113 181 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 181 K C 1.135 177.790 176.600 0.092 0.000 1.047 181 K CA 2.360 58.741 56.287 0.158 0.000 0.928 181 K CB -0.463 32.107 32.500 0.116 0.000 0.716 181 K HN 0.734 nan 8.250 nan 0.000 0.446 182 D N 0.160 120.630 120.400 0.118 0.000 2.106 182 D HA -0.210 4.430 4.640 -0.001 0.000 0.191 182 D C 1.810 178.155 176.300 0.075 0.000 0.997 182 D CA 1.876 55.925 54.000 0.083 0.000 0.834 182 D CB -0.128 40.713 40.800 0.068 0.000 0.956 182 D HN 0.388 nan 8.370 nan 0.000 0.448 183 A N 0.602 123.416 122.820 -0.011 0.000 1.929 183 A HA 0.125 4.445 4.320 -0.001 0.000 0.216 183 A C 2.235 179.780 177.584 -0.066 0.000 1.176 183 A CA 1.673 53.657 52.037 -0.088 0.000 0.628 183 A CB -0.863 17.818 19.000 -0.530 0.000 0.816 183 A HN 0.232 nan 8.150 nan 0.000 0.444 184 A N 0.430 123.192 122.820 -0.096 0.000 1.858 184 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 184 A C 1.776 179.290 177.584 -0.116 0.000 1.190 184 A CA 1.961 53.927 52.037 -0.119 0.000 0.617 184 A CB -0.662 18.281 19.000 -0.096 0.000 0.827 184 A HN 0.449 nan 8.150 nan 0.000 0.443 185 D N -1.684 118.689 120.400 -0.044 0.000 2.117 185 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 185 D C 1.701 177.997 176.300 -0.006 0.000 0.987 185 D CA 1.579 55.555 54.000 -0.040 0.000 0.829 185 D CB -0.549 40.258 40.800 0.011 0.000 0.961 185 D HN 0.580 nan 8.370 nan 0.000 0.460 186 Y N 1.565 121.845 120.300 -0.033 0.000 2.128 186 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 186 Y C 2.236 178.141 175.900 0.009 0.000 1.154 186 Y CA 1.219 59.332 58.100 0.022 0.000 1.149 186 Y CB -0.319 38.209 38.460 0.114 0.000 0.976 186 Y HN -0.192 nan 8.280 nan 0.000 0.505 187 V N 0.601 120.510 119.914 -0.008 0.000 2.379 187 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 187 V C 2.513 178.449 176.094 -0.264 0.000 1.044 187 V CA 2.081 64.332 62.300 -0.082 0.000 1.036 187 V CB -0.712 31.100 31.823 -0.018 0.000 0.664 187 V HN 0.320 nan 8.190 nan 0.000 0.453 188 R N 0.308 120.515 120.500 -0.487 0.000 2.103 188 R HA -0.204 4.135 4.340 -0.001 0.000 0.242 188 R C 1.493 177.614 176.300 -0.298 0.000 1.142 188 R CA 2.090 57.748 56.100 -0.736 0.000 0.960 188 R CB -0.232 29.747 30.300 -0.534 0.000 0.858 188 R HN 0.475 nan 8.270 nan 0.000 0.439 189 D N -0.413 119.869 120.400 -0.196 0.000 2.340 189 D HA 0.096 4.735 4.640 -0.001 0.000 0.220 189 D C 0.512 176.738 176.300 -0.124 0.000 1.039 189 D CA 0.424 54.353 54.000 -0.118 0.000 0.866 189 D CB 0.387 41.127 40.800 -0.101 0.000 0.913 189 D HN 0.349 nan 8.370 nan 0.000 0.523 190 G N 0.535 109.249 108.800 -0.142 0.000 2.563 190 G HA2 0.292 4.251 3.960 -0.001 0.000 0.283 190 G HA3 0.292 4.251 3.960 -0.001 0.000 0.283 190 G C 0.429 175.324 174.900 -0.008 0.000 1.309 190 G CA -0.495 44.519 45.100 -0.143 0.000 1.022 190 G HN 0.185 nan 8.290 nan 0.000 0.501 191 N N -1.933 116.767 118.700 -0.000 0.000 2.604 191 N HA 0.123 4.863 4.740 -0.001 0.000 0.297 191 N C 1.011 176.570 175.510 0.081 0.000 1.266 191 N CA -0.240 52.832 53.050 0.036 0.000 0.961 191 N CB 0.576 39.072 38.487 0.015 0.000 1.166 191 N HN 0.668 nan 8.380 nan 0.000 0.601 192 E N -0.990 119.253 120.200 0.071 0.000 2.515 192 E HA -0.107 4.243 4.350 -0.001 0.000 0.201 192 E C 0.562 177.269 176.600 0.179 0.000 1.071 192 E CA 0.652 57.112 56.400 0.100 0.000 0.880 192 E CB -0.193 29.528 29.700 0.034 0.000 0.828 192 E HN 0.486 nan 8.360 nan 0.000 0.540 193 R N 0.214 120.806 120.500 0.154 0.000 2.359 193 R HA 0.260 4.600 4.340 -0.001 0.000 0.231 193 R C -0.343 176.162 176.300 0.343 0.000 0.913 193 R CA -0.205 56.006 56.100 0.184 0.000 1.075 193 R CB 0.396 30.727 30.300 0.053 0.000 1.087 193 R HN 0.091 nan 8.270 nan 0.000 0.515 194 L N 0.157 121.544 121.223 0.274 0.000 2.356 194 L HA 0.708 5.047 4.340 -0.001 0.000 0.277 194 L C -1.069 175.764 176.870 -0.063 0.000 0.996 194 L CA -0.533 54.385 54.840 0.129 0.000 0.822 194 L CB 1.671 43.771 42.059 0.067 0.000 1.256 194 L HN -0.002 nan 8.230 nan 0.000 0.413 195 A N 3.624 126.217 122.820 -0.377 0.000 2.524 195 A HA 1.056 5.376 4.320 -0.001 0.000 0.286 195 A C -1.415 175.939 177.584 -0.383 0.000 1.203 195 A CA -0.125 51.567 52.037 -0.575 0.000 0.736 195 A CB 1.614 19.803 19.000 -1.353 0.000 1.322 195 A HN 1.292 nan 8.150 nan 0.000 0.424 196 A N -0.459 122.053 122.820 -0.513 0.000 2.572 196 A HA 0.842 5.161 4.320 -0.001 0.000 0.295 196 A C -0.296 176.899 177.584 -0.649 0.000 1.072 196 A CA 0.155 51.953 52.037 -0.398 0.000 0.691 196 A CB 1.065 19.946 19.000 -0.199 0.000 1.291 196 A HN 1.977 nan 8.150 nan 0.000 0.404 197 T N -0.807 113.518 114.554 -0.381 0.000 2.918 197 T HA 0.816 5.165 4.350 -0.001 0.000 0.286 197 T C -0.405 174.275 174.700 -0.034 0.000 1.026 197 T CA -0.522 61.442 62.100 -0.227 0.000 1.031 197 T CB 0.915 69.770 68.868 -0.023 0.000 1.046 197 T HN 0.558 nan 8.240 nan 0.000 0.479 198 I N 2.157 122.814 120.570 0.145 0.000 2.569 198 I HA 0.355 4.524 4.170 -0.001 0.000 0.290 198 I C 0.725 177.100 176.117 0.430 0.000 1.088 198 I CA -1.057 60.392 61.300 0.248 0.000 1.047 198 I CB 2.618 40.786 38.000 0.279 0.000 1.237 198 I HN 0.955 nan 8.210 nan 0.000 0.421 199 T N 2.052 116.808 114.554 0.337 0.000 2.828 199 T HA 0.305 4.655 4.350 -0.001 0.000 0.290 199 T C -1.684 173.106 174.700 0.150 0.000 1.019 199 T CA -1.405 60.863 62.100 0.281 0.000 1.031 199 T CB 1.274 70.242 68.868 0.166 0.000 1.001 199 T HN 0.394 nan 8.240 nan 0.000 0.531 200 P HA -0.146 nan 4.420 nan 0.000 0.217 200 P C 1.745 178.908 177.300 -0.230 0.000 1.151 200 P CA 1.103 63.930 63.100 -0.454 0.000 0.828 200 P CB -0.014 31.301 31.700 -0.642 0.000 0.788 201 Q N 0.459 120.073 119.800 -0.311 0.000 2.124 201 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 201 Q C 1.624 177.557 176.000 -0.112 0.000 0.977 201 Q CA 1.786 57.492 55.803 -0.161 0.000 0.850 201 Q CB -1.687 26.883 28.738 -0.281 0.000 0.901 201 Q HN 0.406 nan 8.270 nan 0.000 0.429 202 H N 0.265 119.342 119.070 0.011 0.000 2.524 202 H HA 0.167 4.722 4.556 -0.001 0.000 0.282 202 H C 1.930 177.274 175.328 0.026 0.000 1.016 202 H CA 0.868 56.940 56.048 0.041 0.000 1.270 202 H CB 0.232 30.003 29.762 0.015 0.000 1.394 202 H HN 0.121 nan 8.280 nan 0.000 0.568 203 L N -0.763 120.505 121.223 0.075 0.000 2.162 203 L HA -0.026 4.314 4.340 -0.001 0.000 0.205 203 L C 1.929 178.744 176.870 -0.092 0.000 1.086 203 L CA 0.813 55.654 54.840 0.002 0.000 0.778 203 L CB -0.075 41.988 42.059 0.007 0.000 0.928 203 L HN 0.322 nan 8.230 nan 0.000 0.446 204 M N -1.626 117.841 119.600 -0.221 0.000 2.334 204 M HA 0.080 4.560 4.480 -0.001 0.000 0.266 204 M C 0.034 175.949 176.300 -0.642 0.000 1.082 204 M CA 1.239 56.222 55.300 -0.529 0.000 1.141 204 M CB 0.375 32.441 32.600 -0.889 0.000 1.380 204 M HN -0.029 nan 8.290 nan 0.000 0.440 205 F N -0.437 119.472 119.950 -0.069 0.000 2.631 205 F HA 0.357 4.884 4.527 -0.000 0.000 0.328 205 F C -0.055 175.854 175.800 0.182 0.000 1.067 205 F CA -1.366 56.577 58.000 -0.095 0.000 0.969 205 F CB 1.335 40.271 39.000 -0.107 0.000 1.332 205 F HN 0.041 nan 8.300 nan 0.000 0.490 206 N N -1.115 117.982 118.700 0.661 0.000 3.038 206 N HA 0.352 5.092 4.740 -0.001 0.000 0.307 206 N C 0.216 175.920 175.510 0.324 0.000 1.441 206 N CA -1.070 52.212 53.050 0.388 0.000 0.772 206 N CB 0.838 39.485 38.487 0.267 0.000 1.651 206 N HN 0.559 nan 8.380 nan 0.000 0.593 207 R N -0.632 120.001 120.500 0.223 0.000 2.152 207 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 207 R C 0.319 176.674 176.300 0.091 0.000 1.117 207 R CA 1.264 57.477 56.100 0.188 0.000 0.981 207 R CB -0.801 29.625 30.300 0.209 0.000 0.870 207 R HN 0.433 nan 8.270 nan 0.000 0.451 208 N N 1.265 119.968 118.700 0.006 0.000 2.104 208 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 208 N C 1.355 176.781 175.510 -0.140 0.000 1.024 208 N CA 1.605 54.590 53.050 -0.109 0.000 0.853 208 N CB -0.450 37.911 38.487 -0.211 0.000 1.008 208 N HN 0.536 nan 8.380 nan 0.000 0.424 209 H N -0.777 118.293 119.070 -0.000 0.000 2.456 209 H HA 0.027 4.583 4.556 -0.000 0.000 0.296 209 H C 1.917 177.153 175.328 -0.153 0.000 1.079 209 H CA 1.128 57.106 56.048 -0.116 0.000 1.322 209 H CB -0.003 29.605 29.762 -0.258 0.000 1.388 209 H HN 0.212 nan 8.280 nan 0.000 0.538 210 M N -0.260 119.360 119.600 0.034 0.000 2.447 210 M HA 0.038 4.517 4.480 -0.001 0.000 0.264 210 M C 0.595 176.907 176.300 0.021 0.000 1.095 210 M CA 1.330 56.647 55.300 0.028 0.000 1.125 210 M CB 0.530 33.187 32.600 0.095 0.000 1.389 210 M HN 0.259 nan 8.290 nan 0.000 0.459 211 L N -1.205 120.026 121.223 0.013 0.000 2.902 211 L HA 0.278 4.618 4.340 -0.001 0.000 0.254 211 L C -0.041 176.820 176.870 -0.015 0.000 1.115 211 L CA -0.447 54.397 54.840 0.007 0.000 0.947 211 L CB 1.257 43.334 42.059 0.029 0.000 1.369 211 L HN -0.159 nan 8.230 nan 0.000 0.538 212 V N 1.236 121.130 119.914 -0.033 0.000 2.461 212 V HA 0.469 4.589 4.120 -0.001 0.000 0.275 212 V C 1.227 177.301 176.094 -0.032 0.000 1.047 212 V CA 0.687 62.963 62.300 -0.040 0.000 0.955 212 V CB 0.629 32.414 31.823 -0.064 0.000 0.988 212 V HN 0.554 nan 8.190 nan 0.000 0.471 213 G N 3.398 112.183 108.800 -0.025 0.000 2.176 213 G HA2 0.110 4.070 3.960 -0.001 0.000 0.253 213 G HA3 0.110 4.070 3.960 -0.001 0.000 0.253 213 G C 0.580 175.470 174.900 -0.017 0.000 0.979 213 G CA -0.142 44.947 45.100 -0.019 0.000 0.641 213 G HN 2.077 nan 8.290 nan 0.000 0.530 214 G N -2.544 106.245 108.800 -0.018 0.000 2.350 214 G HA2 0.491 4.450 3.960 -0.001 0.000 0.305 214 G HA3 0.491 4.450 3.960 -0.001 0.000 0.305 214 G C -0.923 173.965 174.900 -0.020 0.000 1.479 214 G CA 0.258 45.347 45.100 -0.018 0.000 0.949 214 G HN 1.611 nan 8.290 nan 0.000 0.651 215 V N 0.739 120.637 119.914 -0.026 0.000 2.432 215 V HA 0.724 4.844 4.120 -0.001 0.000 0.275 215 V C 0.281 176.355 176.094 -0.035 0.000 1.043 215 V CA -0.684 61.597 62.300 -0.032 0.000 0.925 215 V CB 0.857 32.650 31.823 -0.051 0.000 0.985 215 V HN 0.651 nan 8.190 nan 0.000 0.466 216 R N 8.016 128.502 120.500 -0.023 0.000 2.332 216 R HA 0.339 4.679 4.340 -0.001 0.000 0.306 216 R C -1.877 174.414 176.300 -0.015 0.000 1.117 216 R CA -1.657 54.436 56.100 -0.013 0.000 1.108 216 R CB 1.183 31.477 30.300 -0.011 0.000 1.126 216 R HN 0.610 nan 8.270 nan 0.000 0.548 217 P HA -0.165 nan 4.420 nan 0.000 0.222 217 P C 0.474 177.712 177.300 -0.104 0.000 1.147 217 P CA 1.171 64.189 63.100 -0.136 0.000 0.790 217 P CB 0.215 31.749 31.700 -0.278 0.000 0.780 218 H N -0.811 118.310 119.070 0.086 0.000 2.559 218 H HA 0.137 4.692 4.556 -0.001 0.000 0.273 218 H C 1.746 177.172 175.328 0.164 0.000 1.000 218 H CA 0.652 56.775 56.048 0.125 0.000 1.195 218 H CB -0.119 29.704 29.762 0.102 0.000 1.368 218 H HN 0.242 nan 8.280 nan 0.000 0.592 219 L N -0.110 121.229 121.223 0.193 0.000 2.640 219 L HA 0.040 4.380 4.340 -0.001 0.000 0.230 219 L C 0.177 177.131 176.870 0.139 0.000 1.123 219 L CA -0.233 54.702 54.840 0.158 0.000 0.900 219 L CB 0.150 42.236 42.059 0.046 0.000 1.146 219 L HN 0.093 nan 8.230 nan 0.000 0.484 220 Y N 2.150 122.458 120.300 0.015 0.000 2.436 220 Y HA 0.326 4.876 4.550 -0.001 0.000 0.343 220 Y C 0.159 176.061 175.900 0.003 0.000 1.008 220 Y CA -1.321 56.774 58.100 -0.007 0.000 1.241 220 Y CB 0.307 38.742 38.460 -0.041 0.000 1.153 220 Y HN 0.202 nan 8.280 nan 0.000 0.521 221 C N 5.428 124.428 119.300 -0.499 0.000 3.318 221 C HA 0.771 5.230 4.460 -0.001 0.000 0.322 221 C C -1.429 173.308 174.990 -0.422 0.000 1.398 221 C CA -1.635 57.140 59.018 -0.405 0.000 1.339 221 C CB 0.845 28.488 27.740 -0.162 0.000 1.668 221 C HN 0.821 nan 8.230 nan 0.000 0.462 222 L N 1.418 122.481 121.223 -0.266 0.000 2.334 222 L HA 0.616 4.956 4.340 -0.001 0.000 0.276 222 L C -2.329 174.372 176.870 -0.282 0.000 1.014 222 L CA -1.774 52.957 54.840 -0.181 0.000 0.815 222 L CB 1.893 43.929 42.059 -0.039 0.000 1.268 222 L HN 0.473 nan 8.230 nan 0.000 0.428 223 P HA 0.097 nan 4.420 nan 0.000 0.269 223 P C -0.192 177.040 177.300 -0.113 0.000 1.209 223 P CA -0.242 62.702 63.100 -0.262 0.000 0.776 223 P CB 0.657 32.142 31.700 -0.358 0.000 0.876 224 I N 2.787 123.278 120.570 -0.132 0.000 2.815 224 I HA -0.091 4.079 4.170 -0.001 0.000 0.291 224 I C 0.288 176.472 176.117 0.112 0.000 1.209 224 I CA 0.083 61.334 61.300 -0.083 0.000 1.431 224 I CB 0.180 38.013 38.000 -0.277 0.000 1.351 224 I HN 0.184 nan 8.210 nan 0.000 0.585 225 L N 8.076 129.418 121.223 0.199 0.000 2.559 225 L HA -0.033 4.307 4.340 -0.001 0.000 0.282 225 L C 0.392 177.482 176.870 0.367 0.000 1.232 225 L CA 0.500 55.512 54.840 0.286 0.000 0.885 225 L CB -0.228 41.963 42.059 0.221 0.000 1.131 225 L HN 0.582 nan 8.230 nan 0.000 0.498 226 K N 3.252 123.849 120.400 0.329 0.000 2.393 226 K HA 0.424 4.743 4.320 -0.001 0.000 0.241 226 K C -0.247 176.515 176.600 0.270 0.000 1.055 226 K CA -1.129 55.354 56.287 0.327 0.000 0.951 226 K CB 0.573 33.170 32.500 0.162 0.000 1.285 226 K HN 0.409 nan 8.250 nan 0.000 0.500 227 R N 1.618 122.274 120.500 0.260 0.000 2.678 227 R HA -0.126 4.214 4.340 -0.001 0.000 0.264 227 R C 1.423 177.815 176.300 0.154 0.000 0.995 227 R CA 0.424 56.626 56.100 0.170 0.000 1.098 227 R CB 0.201 30.600 30.300 0.164 0.000 0.949 227 R HN 0.653 nan 8.270 nan 0.000 0.422 228 N N 3.542 122.287 118.700 0.075 0.000 2.137 228 N HA -0.228 4.511 4.740 -0.001 0.000 0.190 228 N C 1.693 177.211 175.510 0.013 0.000 1.017 228 N CA 2.051 55.139 53.050 0.064 0.000 0.859 228 N CB -0.195 38.314 38.487 0.037 0.000 1.002 228 N HN 0.704 nan 8.380 nan 0.000 0.428 229 I N -1.704 118.819 120.570 -0.078 0.000 2.454 229 I HA -0.200 3.969 4.170 -0.001 0.000 0.254 229 I C 1.904 177.902 176.117 -0.198 0.000 1.156 229 I CA 1.288 62.488 61.300 -0.167 0.000 1.433 229 I CB -0.602 37.243 38.000 -0.259 0.000 1.082 229 I HN 0.101 nan 8.210 nan 0.000 0.432 230 H N 0.924 120.008 119.070 0.024 0.000 2.372 230 H HA -0.099 4.457 4.556 -0.001 0.000 0.301 230 H C 2.162 177.505 175.328 0.025 0.000 1.065 230 H CA 1.795 57.855 56.048 0.021 0.000 1.364 230 H CB -0.335 29.451 29.762 0.039 0.000 1.406 230 H HN 0.559 nan 8.280 nan 0.000 0.521 231 Q N 0.724 120.622 119.800 0.164 0.000 2.096 231 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 231 Q C 1.905 177.935 176.000 0.050 0.000 0.982 231 Q CA 1.304 57.178 55.803 0.118 0.000 0.850 231 Q CB 0.276 29.097 28.738 0.138 0.000 0.901 231 Q HN 0.342 nan 8.270 nan 0.000 0.422 232 Q N -0.272 119.542 119.800 0.024 0.000 2.119 232 Q HA -0.083 4.256 4.340 -0.001 0.000 0.201 232 Q C 1.939 177.924 176.000 -0.025 0.000 0.972 232 Q CA 1.383 57.180 55.803 -0.009 0.000 0.847 232 Q CB -0.433 28.293 28.738 -0.019 0.000 0.903 232 Q HN 0.488 nan 8.270 nan 0.000 0.433 233 A N 0.713 123.521 122.820 -0.020 0.000 1.930 233 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 233 A C 2.236 179.796 177.584 -0.040 0.000 1.175 233 A CA 0.959 52.977 52.037 -0.030 0.000 0.627 233 A CB -0.600 18.392 19.000 -0.012 0.000 0.815 233 A HN 0.310 nan 8.150 nan 0.000 0.443 234 L N -1.210 120.000 121.223 -0.021 0.000 2.056 234 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 234 L C 2.837 179.666 176.870 -0.069 0.000 1.078 234 L CA 1.397 56.217 54.840 -0.034 0.000 0.749 234 L CB -0.526 41.536 42.059 0.005 0.000 0.901 234 L HN 0.324 nan 8.230 nan 0.000 0.433 235 R N -0.126 120.329 120.500 -0.074 0.000 2.081 235 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 235 R C 2.260 178.471 176.300 -0.149 0.000 1.131 235 R CA 1.159 57.179 56.100 -0.133 0.000 0.960 235 R CB -0.236 30.004 30.300 -0.101 0.000 0.856 235 R HN 0.345 nan 8.270 nan 0.000 0.436 236 E N 0.762 120.903 120.200 -0.097 0.000 2.106 236 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 236 E C 2.021 178.568 176.600 -0.089 0.000 0.984 236 E CA 0.734 57.083 56.400 -0.085 0.000 0.806 236 E CB -0.208 29.455 29.700 -0.061 0.000 0.750 236 E HN 0.155 nan 8.360 nan 0.000 0.458 237 L N 1.304 122.471 121.223 -0.093 0.000 1.989 237 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 237 L C 2.557 179.406 176.870 -0.035 0.000 1.071 237 L CA 1.676 56.465 54.840 -0.085 0.000 0.749 237 L CB -0.748 41.249 42.059 -0.104 0.000 0.890 237 L HN 0.081 nan 8.230 nan 0.000 0.431 238 V N -2.277 117.577 119.914 -0.099 0.000 2.407 238 V HA -0.124 3.996 4.120 -0.001 0.000 0.248 238 V C 2.447 178.436 176.094 -0.175 0.000 1.055 238 V CA 1.508 63.722 62.300 -0.144 0.000 1.049 238 V CB -1.882 29.650 31.823 -0.484 0.000 0.662 238 V HN 0.439 nan 8.190 nan 0.000 0.455 239 A N 1.460 124.137 122.820 -0.238 0.000 2.066 239 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 239 A C 2.510 180.112 177.584 0.030 0.000 1.157 239 A CA 1.878 53.851 52.037 -0.107 0.000 0.670 239 A CB -0.855 18.073 19.000 -0.121 0.000 0.804 239 A HN 0.965 nan 8.150 nan 0.000 0.453 240 S N -1.648 114.031 115.700 -0.035 0.000 2.474 240 S HA 0.266 4.736 4.470 -0.001 0.000 0.235 240 S C 1.611 176.067 174.600 -0.238 0.000 0.997 240 S CA 1.321 59.493 58.200 -0.046 0.000 0.949 240 S CB -0.483 62.712 63.200 -0.008 0.000 0.766 240 S HN 1.891 nan 8.310 nan 0.000 0.517 241 G N 0.343 108.898 108.800 -0.407 0.000 2.176 241 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.253 241 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.253 241 G C -0.050 174.769 174.900 -0.134 0.000 0.979 241 G CA -0.065 44.615 45.100 -0.699 0.000 0.641 241 G HN 0.674 nan 8.290 nan 0.000 0.530 242 F N 2.756 122.634 119.950 -0.120 0.000 2.579 242 F HA 0.222 4.749 4.527 -0.000 0.000 0.397 242 F C 1.324 177.137 175.800 0.022 0.000 1.027 242 F CA 0.560 58.538 58.000 -0.036 0.000 1.217 242 F CB 0.607 39.591 39.000 -0.028 0.000 0.986 242 F HN 0.248 nan 8.300 nan 0.000 0.551 243 N N 4.864 123.193 118.700 -0.618 0.000 2.270 243 N HA 0.018 4.757 4.740 -0.001 0.000 0.198 243 N C 0.406 175.684 175.510 -0.386 0.000 1.117 243 N CA 0.290 53.138 53.050 -0.337 0.000 0.845 243 N CB -0.121 38.249 38.487 -0.196 0.000 0.980 243 N HN 0.710 nan 8.380 nan 0.000 0.486 244 R N 0.587 120.577 120.500 -0.850 0.000 2.609 244 R HA 0.224 4.564 4.340 -0.001 0.000 0.326 244 R C -0.355 175.856 176.300 -0.148 0.000 1.090 244 R CA -0.205 55.659 56.100 -0.393 0.000 1.072 244 R CB 0.702 30.780 30.300 -0.370 0.000 1.330 244 R HN 0.164 nan 8.270 nan 0.000 0.572 245 V N -1.409 118.505 119.914 0.000 0.000 2.628 245 V HA 0.791 4.911 4.120 -0.001 0.000 0.306 245 V C -0.589 175.491 176.094 -0.024 0.000 1.045 245 V CA -1.094 61.181 62.300 -0.041 0.000 0.905 245 V CB 1.200 33.184 31.823 0.268 0.000 0.997 245 V HN 0.155 nan 8.190 nan 0.000 0.436 246 F N 1.460 121.291 119.950 -0.198 0.000 2.711 246 F HA 0.697 5.224 4.527 -0.000 0.000 0.313 246 F C -0.884 174.376 175.800 -0.900 0.000 1.141 246 F CA -1.553 56.023 58.000 -0.707 0.000 0.941 246 F CB 1.678 40.401 39.000 -0.461 0.000 1.349 246 F HN 0.678 nan 8.300 nan 0.000 0.464 247 L N 1.759 122.440 121.223 -0.903 0.000 2.477 247 L HA 0.611 4.950 4.340 -0.001 0.000 0.272 247 L C -0.068 176.870 176.870 0.113 0.000 1.157 247 L CA 0.325 54.823 54.840 -0.570 0.000 0.889 247 L CB 0.206 42.011 42.059 -0.424 0.000 1.158 247 L HN 0.987 nan 8.230 nan 0.000 0.473 248 G N 1.853 110.772 108.800 0.198 0.000 2.704 248 G HA2 0.279 4.238 3.960 -0.001 0.000 0.279 248 G HA3 0.279 4.238 3.960 -0.001 0.000 0.279 248 G C 0.503 175.551 174.900 0.247 0.000 1.510 248 G CA 0.255 45.511 45.100 0.260 0.000 1.144 248 G HN 0.719 nan 8.290 nan 0.000 0.564 249 T N -0.415 114.256 114.554 0.196 0.000 2.867 249 T HA -0.037 4.312 4.350 -0.001 0.000 0.268 249 T C 1.191 175.932 174.700 0.069 0.000 1.057 249 T CA 1.188 63.382 62.100 0.157 0.000 1.136 249 T CB -0.181 68.725 68.868 0.064 0.000 0.874 249 T HN 0.634 nan 8.240 nan 0.000 0.466 250 D N 1.097 121.534 120.400 0.062 0.000 2.737 250 D HA -0.170 4.470 4.640 -0.001 0.000 0.233 250 D C -0.189 176.239 176.300 0.213 0.000 1.155 250 D CA 0.657 54.725 54.000 0.114 0.000 0.667 250 D CB -1.748 39.005 40.800 -0.079 0.000 1.060 250 D HN 0.558 nan 8.370 nan 0.000 0.427 251 S N -0.325 115.484 115.700 0.183 0.000 2.546 251 S HA 0.412 4.881 4.470 -0.001 0.000 0.290 251 S C 0.165 174.958 174.600 0.322 0.000 1.262 251 S CA 0.445 58.760 58.200 0.191 0.000 1.083 251 S CB 0.269 63.562 63.200 0.155 0.000 0.859 251 S HN 0.628 nan 8.310 nan 0.000 0.495 252 A N 7.409 130.382 122.820 0.255 0.000 3.127 252 A HA 0.520 4.840 4.320 -0.001 0.000 0.319 252 A C -2.844 174.733 177.584 -0.012 0.000 1.104 252 A CA -1.261 50.843 52.037 0.111 0.000 0.802 252 A CB 0.879 19.897 19.000 0.031 0.000 1.193 252 A HN 0.630 nan 8.150 nan 0.000 0.479 253 P HA 0.388 nan 4.420 nan 0.000 0.279 253 P C -0.994 176.042 177.300 -0.439 0.000 1.239 253 P CA 0.372 63.359 63.100 -0.189 0.000 0.789 253 P CB 0.877 32.315 31.700 -0.437 0.000 0.933 254 H N 0.036 119.103 119.070 -0.004 0.000 2.894 254 H HA 0.402 4.957 4.556 -0.001 0.000 0.367 254 H C -0.113 175.221 175.328 0.009 0.000 1.144 254 H CA -0.715 55.337 56.048 0.007 0.000 1.180 254 H CB 2.295 32.079 29.762 0.037 0.000 1.758 254 H HN 0.511 nan 8.280 nan 0.000 0.541 255 A N 2.080 124.975 122.820 0.125 0.000 2.555 255 A HA -0.027 4.293 4.320 -0.001 0.000 0.233 255 A C 1.815 179.471 177.584 0.119 0.000 1.060 255 A CA 0.268 52.361 52.037 0.093 0.000 0.759 255 A CB 0.177 19.231 19.000 0.090 0.000 0.995 255 A HN 0.947 nan 8.150 nan 0.000 0.506 256 R N 0.469 121.021 120.500 0.087 0.000 2.112 256 R HA -0.233 4.107 4.340 -0.001 0.000 0.242 256 R C 1.152 177.398 176.300 -0.090 0.000 1.137 256 R CA 2.563 58.675 56.100 0.020 0.000 0.944 256 R CB -0.396 29.833 30.300 -0.119 0.000 0.857 256 R HN 0.947 nan 8.270 nan 0.000 0.435 257 H N -0.685 118.426 119.070 0.068 0.000 2.547 257 H HA 0.152 4.708 4.556 -0.001 0.000 0.266 257 H C 1.585 176.922 175.328 0.015 0.000 0.988 257 H CA 0.193 56.262 56.048 0.035 0.000 1.147 257 H CB 0.388 30.166 29.762 0.026 0.000 1.365 257 H HN 0.107 nan 8.280 nan 0.000 0.589 258 R N 0.194 120.753 120.500 0.098 0.000 2.173 258 R HA 0.047 4.387 4.340 -0.001 0.000 0.208 258 R C 1.428 177.706 176.300 -0.036 0.000 1.035 258 R CA 0.452 56.572 56.100 0.034 0.000 1.004 258 R CB 0.250 30.585 30.300 0.059 0.000 0.917 258 R HN 0.232 nan 8.270 nan 0.000 0.462 259 K N 1.077 121.460 120.400 -0.029 0.000 2.098 259 K HA 0.012 4.332 4.320 -0.001 0.000 0.203 259 K C 0.370 176.862 176.600 -0.179 0.000 1.051 259 K CA 0.782 56.997 56.287 -0.120 0.000 0.957 259 K CB 0.196 32.612 32.500 -0.139 0.000 0.738 259 K HN 0.246 nan 8.250 nan 0.000 0.447 260 E N 1.943 122.061 120.200 -0.137 0.000 2.136 260 E HA 0.115 4.465 4.350 -0.001 0.000 0.246 260 E C -0.494 176.088 176.600 -0.030 0.000 1.017 260 E CA -0.380 55.950 56.400 -0.116 0.000 0.883 260 E CB 0.614 30.240 29.700 -0.124 0.000 1.199 260 E HN 0.148 nan 8.360 nan 0.000 0.447 261 S N -0.545 115.126 115.700 -0.048 0.000 2.752 261 S HA 0.205 4.674 4.470 -0.001 0.000 0.284 261 S C 0.929 175.499 174.600 -0.049 0.000 1.189 261 S CA -0.341 57.848 58.200 -0.019 0.000 0.835 261 S CB 1.043 64.238 63.200 -0.009 0.000 1.192 261 S HN 0.224 nan 8.310 nan 0.000 0.506 262 S N -1.005 114.671 115.700 -0.040 0.000 2.474 262 S HA 0.038 4.507 4.470 -0.001 0.000 0.235 262 S C 0.792 175.347 174.600 -0.075 0.000 0.997 262 S CA 0.618 58.787 58.200 -0.052 0.000 0.949 262 S CB -0.827 62.351 63.200 -0.037 0.000 0.766 262 S HN 1.246 nan 8.310 nan 0.000 0.517 263 C N 2.365 121.617 119.300 -0.080 0.000 3.362 263 C HA 0.690 5.149 4.460 -0.001 0.000 0.276 263 C C 0.686 175.610 174.990 -0.110 0.000 1.102 263 C CA -0.725 58.233 59.018 -0.100 0.000 1.361 263 C CB -0.475 27.222 27.740 -0.071 0.000 1.822 263 C HN 0.588 nan 8.230 nan 0.000 0.538 264 G N 3.102 111.807 108.800 -0.158 0.000 2.406 264 G HA2 0.419 4.379 3.960 -0.001 0.000 0.251 264 G HA3 0.419 4.379 3.960 -0.001 0.000 0.251 264 G C 0.354 175.200 174.900 -0.090 0.000 1.271 264 G CA -0.015 44.997 45.100 -0.146 0.000 0.859 264 G HN 0.924 nan 8.290 nan 0.000 0.540 265 C N 1.206 120.418 119.300 -0.147 0.000 2.676 265 C HA 0.499 4.958 4.460 -0.001 0.000 0.416 265 C C 1.326 176.269 174.990 -0.080 0.000 1.299 265 C CA -0.252 58.610 59.018 -0.259 0.000 2.048 265 C CB -0.029 27.206 27.740 -0.842 0.000 2.713 265 C HN 0.900 nan 8.230 nan 0.000 0.624 266 A N 2.249 125.039 122.820 -0.049 0.000 2.366 266 A HA 0.709 5.029 4.320 -0.001 0.000 0.272 266 A C 0.443 178.045 177.584 0.030 0.000 1.135 266 A CA 0.478 52.436 52.037 -0.132 0.000 0.804 266 A CB -0.143 18.660 19.000 -0.328 0.000 1.064 266 A HN 1.932 nan 8.150 nan 0.000 0.499 267 G N 0.113 108.952 108.800 0.064 0.000 2.312 267 G HA2 0.351 4.311 3.960 -0.001 0.000 0.322 267 G HA3 0.351 4.311 3.960 -0.001 0.000 0.322 267 G C -0.944 174.070 174.900 0.189 0.000 1.645 267 G CA -0.495 44.695 45.100 0.149 0.000 0.919 267 G HN 1.119 nan 8.290 nan 0.000 0.699 268 C N 1.681 121.049 119.300 0.114 0.000 2.303 268 C HA 0.606 5.065 4.460 -0.001 0.000 0.326 268 C C 0.278 175.370 174.990 0.170 0.000 1.285 268 C CA -0.588 58.506 59.018 0.127 0.000 1.675 268 C CB 0.410 28.095 27.740 -0.093 0.000 2.289 268 C HN 0.673 nan 8.230 nan 0.000 0.512 269 F N 5.589 125.592 119.950 0.089 0.000 2.515 269 F HA 0.286 4.813 4.527 -0.001 0.000 0.353 269 F C 0.926 176.761 175.800 0.058 0.000 1.213 269 F CA -0.915 57.111 58.000 0.045 0.000 1.194 269 F CB -0.114 38.899 39.000 0.022 0.000 1.488 269 F HN 0.718 nan 8.300 nan 0.000 0.619 270 N N 3.029 121.574 118.700 -0.259 0.000 2.205 270 N HA 0.135 4.875 4.740 -0.001 0.000 0.201 270 N C 1.367 176.703 175.510 -0.290 0.000 1.128 270 N CA 0.506 53.400 53.050 -0.260 0.000 0.867 270 N CB -0.306 37.930 38.487 -0.418 0.000 0.996 270 N HN 0.349 nan 8.380 nan 0.000 0.503 271 A N 1.684 124.230 122.820 -0.457 0.000 1.908 271 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 271 A C -0.146 177.368 177.584 -0.117 0.000 1.181 271 A CA 1.308 53.223 52.037 -0.202 0.000 0.627 271 A CB -1.509 17.446 19.000 -0.075 0.000 0.818 271 A HN 0.304 nan 8.150 nan 0.000 0.445 272 P HA -0.080 nan 4.420 nan 0.000 0.220 272 P C 1.125 178.439 177.300 0.023 0.000 1.148 272 P CA 1.988 65.030 63.100 -0.097 0.000 0.803 272 P CB -0.039 31.475 31.700 -0.309 0.000 0.782 273 T N -6.229 108.333 114.554 0.014 0.000 3.058 273 T HA 0.476 4.825 4.350 -0.001 0.000 0.278 273 T C 1.606 176.384 174.700 0.130 0.000 0.974 273 T CA 0.330 62.485 62.100 0.092 0.000 0.893 273 T CB -0.377 68.554 68.868 0.105 0.000 1.138 273 T HN -0.072 nan 8.240 nan 0.000 0.529 274 A N 1.973 124.862 122.820 0.115 0.000 1.877 274 A HA 0.136 4.455 4.320 -0.001 0.000 0.216 274 A C 2.151 179.862 177.584 0.211 0.000 1.186 274 A CA 1.476 53.551 52.037 0.063 0.000 0.620 274 A CB -0.891 18.175 19.000 0.110 0.000 0.822 274 A HN 0.415 nan 8.150 nan 0.000 0.443 275 L N 0.130 121.577 121.223 0.373 0.000 1.989 275 L HA -0.062 4.278 4.340 -0.001 0.000 0.211 275 L C 2.484 179.583 176.870 0.382 0.000 1.071 275 L CA 2.475 57.596 54.840 0.468 0.000 0.749 275 L CB -1.149 41.077 42.059 0.279 0.000 0.890 275 L HN 0.323 nan 8.230 nan 0.000 0.431 276 G N -2.007 106.944 108.800 0.251 0.000 2.432 276 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.219 276 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.219 276 G C 1.595 176.604 174.900 0.183 0.000 1.135 276 G CA 0.934 46.166 45.100 0.221 0.000 0.767 276 G HN 0.482 nan 8.290 nan 0.000 0.550 277 S N -0.193 115.596 115.700 0.148 0.000 2.368 277 S HA -0.061 4.409 4.470 -0.001 0.000 0.224 277 S C 2.003 176.658 174.600 0.092 0.000 1.029 277 S CA 0.858 59.101 58.200 0.072 0.000 0.988 277 S CB -0.437 62.780 63.200 0.028 0.000 0.838 277 S HN 0.555 nan 8.310 nan 0.000 0.462 278 Y N 1.688 122.116 120.300 0.213 0.000 2.165 278 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 278 Y C 2.731 178.732 175.900 0.169 0.000 1.155 278 Y CA 0.735 59.020 58.100 0.309 0.000 1.164 278 Y CB -0.448 38.336 38.460 0.540 0.000 0.978 278 Y HN 0.291 nan 8.280 nan 0.000 0.513 279 A N -0.289 122.516 122.820 -0.025 0.000 1.908 279 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 279 A C 2.231 179.552 177.584 -0.438 0.000 1.181 279 A CA 2.283 53.795 52.037 -0.875 0.000 0.627 279 A CB -1.238 16.959 19.000 -1.338 0.000 0.818 279 A HN 0.410 nan 8.150 nan 0.000 0.445 280 T N -0.317 114.203 114.554 -0.057 0.000 2.720 280 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 280 T C 1.891 176.629 174.700 0.062 0.000 1.037 280 T CA 1.610 63.793 62.100 0.138 0.000 1.144 280 T CB -0.454 68.513 68.868 0.165 0.000 0.864 280 T HN 0.171 nan 8.240 nan 0.000 0.444 281 V N 0.709 120.652 119.914 0.049 0.000 2.261 281 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 281 V C 2.120 178.187 176.094 -0.046 0.000 1.047 281 V CA 1.741 64.034 62.300 -0.012 0.000 1.015 281 V CB -0.783 31.023 31.823 -0.028 0.000 0.642 281 V HN 0.392 nan 8.190 nan 0.000 0.446 282 F N 0.370 120.264 119.950 -0.093 0.000 2.126 282 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 282 F C 2.534 178.284 175.800 -0.083 0.000 1.096 282 F CA 2.060 60.008 58.000 -0.086 0.000 1.255 282 F CB -0.384 38.553 39.000 -0.104 0.000 0.997 282 F HN 0.199 nan 8.300 nan 0.000 0.479 283 E N 0.439 120.677 120.200 0.063 0.000 2.051 283 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 283 E C 2.008 178.649 176.600 0.069 0.000 0.991 283 E CA 1.502 57.947 56.400 0.075 0.000 0.799 283 E CB -0.116 29.684 29.700 0.166 0.000 0.748 283 E HN 0.486 nan 8.360 nan 0.000 0.449 284 E N -0.420 119.809 120.200 0.049 0.000 2.160 284 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 284 E C 1.614 178.216 176.600 0.003 0.000 0.991 284 E CA 0.900 57.313 56.400 0.023 0.000 0.810 284 E CB 0.037 29.739 29.700 0.004 0.000 0.742 284 E HN 0.325 nan 8.360 nan 0.000 0.466 285 M N 0.558 120.146 119.600 -0.019 0.000 2.563 285 M HA 0.048 4.528 4.480 -0.001 0.000 0.231 285 M C -0.155 176.152 176.300 0.013 0.000 1.136 285 M CA 0.239 55.520 55.300 -0.032 0.000 1.026 285 M CB -0.387 32.146 32.600 -0.112 0.000 1.597 285 M HN 0.004 nan 8.290 nan 0.000 0.495 286 N N 1.210 119.932 118.700 0.036 0.000 2.725 286 N HA -0.180 4.560 4.740 -0.001 0.000 0.251 286 N C 0.136 175.689 175.510 0.072 0.000 1.031 286 N CA 0.911 53.990 53.050 0.050 0.000 0.720 286 N CB -1.166 37.344 38.487 0.038 0.000 0.930 286 N HN 0.532 nan 8.380 nan 0.000 0.543 287 A N -0.598 122.291 122.820 0.114 0.000 2.568 287 A HA 0.349 4.668 4.320 -0.001 0.000 0.287 287 A C 1.491 179.240 177.584 0.275 0.000 0.967 287 A CA -0.417 51.743 52.037 0.205 0.000 1.004 287 A CB 0.250 19.415 19.000 0.275 0.000 1.233 287 A HN 0.216 nan 8.150 nan 0.000 0.513 288 L N 0.284 121.588 121.223 0.135 0.000 2.261 288 L HA -0.235 4.105 4.340 -0.001 0.000 0.216 288 L C 2.984 179.880 176.870 0.043 0.000 1.114 288 L CA 1.546 56.424 54.840 0.064 0.000 0.777 288 L CB -0.190 41.845 42.059 -0.039 0.000 0.910 288 L HN 0.748 nan 8.230 nan 0.000 0.440 289 Q N -0.385 119.382 119.800 -0.055 0.000 2.291 289 Q HA -0.229 4.110 4.340 -0.001 0.000 0.206 289 Q C 1.031 176.941 176.000 -0.149 0.000 0.976 289 Q CA 1.570 57.280 55.803 -0.155 0.000 0.875 289 Q CB -0.425 28.147 28.738 -0.275 0.000 0.927 289 Q HN 0.596 nan 8.270 nan 0.000 0.450 290 H N -1.142 118.036 119.070 0.180 0.000 2.586 290 H HA 0.130 4.685 4.556 -0.001 0.000 0.273 290 H C 1.054 176.415 175.328 0.056 0.000 0.997 290 H CA -0.174 55.990 56.048 0.193 0.000 1.177 290 H CB -0.081 29.880 29.762 0.330 0.000 1.471 290 H HN 0.228 nan 8.280 nan 0.000 0.538 291 F N 2.417 122.220 119.950 -0.245 0.000 2.128 291 F HA -0.094 4.433 4.527 -0.001 0.000 0.295 291 F C 2.446 178.039 175.800 -0.345 0.000 1.100 291 F CA 1.592 59.124 58.000 -0.780 0.000 1.260 291 F CB 0.020 38.609 39.000 -0.685 0.000 1.009 291 F HN 0.089 nan 8.300 nan 0.000 0.476 292 E N 0.331 120.355 120.200 -0.293 0.000 2.070 292 E HA -0.261 4.089 4.350 -0.001 0.000 0.197 292 E C 2.244 178.730 176.600 -0.190 0.000 1.004 292 E CA 1.400 57.630 56.400 -0.283 0.000 0.805 292 E CB -0.421 29.234 29.700 -0.075 0.000 0.744 292 E HN 0.460 nan 8.360 nan 0.000 0.451 293 A N 0.447 123.235 122.820 -0.053 0.000 1.902 293 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 293 A C 2.044 179.645 177.584 0.028 0.000 1.181 293 A CA 1.402 53.447 52.037 0.015 0.000 0.623 293 A CB -0.939 18.117 19.000 0.093 0.000 0.818 293 A HN 0.555 nan 8.150 nan 0.000 0.443 294 F N 0.326 120.205 119.950 -0.120 0.000 2.134 294 F HA -0.230 4.297 4.527 -0.001 0.000 0.299 294 F C 2.319 178.049 175.800 -0.116 0.000 1.097 294 F CA 1.944 59.907 58.000 -0.062 0.000 1.264 294 F CB -0.443 38.531 39.000 -0.043 0.000 1.001 294 F HN 0.284 nan 8.300 nan 0.000 0.479 295 C N -0.592 118.570 119.300 -0.229 0.000 2.467 295 C HA 0.052 4.512 4.460 -0.001 0.000 0.279 295 C C 2.271 177.188 174.990 -0.121 0.000 1.347 295 C CA 1.340 60.190 59.018 -0.280 0.000 1.748 295 C CB -0.886 26.550 27.740 -0.507 0.000 1.977 295 C HN 0.577 nan 8.230 nan 0.000 0.501 296 S N -1.691 113.945 115.700 -0.107 0.000 2.820 296 S HA 0.191 4.661 4.470 -0.001 0.000 0.265 296 S C 0.867 175.448 174.600 -0.032 0.000 1.043 296 S CA 0.030 58.196 58.200 -0.056 0.000 1.245 296 S CB 0.628 63.761 63.200 -0.112 0.000 1.187 296 S HN 0.339 nan 8.310 nan 0.000 0.673 297 V N 1.186 121.071 119.914 -0.049 0.000 3.141 297 V HA 0.128 4.247 4.120 -0.001 0.000 0.225 297 V C 1.505 177.533 176.094 -0.111 0.000 1.352 297 V CA 0.282 62.548 62.300 -0.056 0.000 1.316 297 V CB -0.391 31.415 31.823 -0.029 0.000 1.126 297 V HN 0.207 nan 8.190 nan 0.000 0.493 298 N N 1.967 120.602 118.700 -0.108 0.000 2.104 298 N HA -0.116 4.624 4.740 -0.001 0.000 0.190 298 N C 1.829 177.074 175.510 -0.442 0.000 1.024 298 N CA 1.912 54.891 53.050 -0.119 0.000 0.853 298 N CB -0.686 37.834 38.487 0.055 0.000 1.008 298 N HN 0.508 nan 8.380 nan 0.000 0.424 299 G N 1.777 110.027 108.800 -0.916 0.000 2.453 299 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.215 299 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.215 299 G C -0.764 173.361 174.900 -1.292 0.000 1.201 299 G CA 0.625 44.452 45.100 -2.122 0.000 0.784 299 G HN 0.323 nan 8.290 nan 0.000 0.545 300 P HA -0.167 nan 4.420 nan 0.000 0.216 300 P C 1.822 178.996 177.300 -0.209 0.000 1.154 300 P CA 1.722 64.667 63.100 -0.257 0.000 0.865 300 P CB -0.100 31.573 31.700 -0.046 0.000 0.789 301 Q N -1.709 117.971 119.800 -0.199 0.000 2.084 301 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 301 Q C 2.018 177.945 176.000 -0.121 0.000 0.978 301 Q CA 1.367 57.096 55.803 -0.123 0.000 0.844 301 Q CB -0.631 28.055 28.738 -0.087 0.000 0.898 301 Q HN 0.123 nan 8.270 nan 0.000 0.426 302 F N -0.325 119.444 119.950 -0.302 0.000 2.146 302 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 302 F C 1.296 176.933 175.800 -0.272 0.000 1.096 302 F CA 1.294 59.137 58.000 -0.262 0.000 1.275 302 F CB -0.122 38.739 39.000 -0.232 0.000 1.008 302 F HN 0.117 nan 8.300 nan 0.000 0.480 303 Y N 0.301 120.402 120.300 -0.332 0.000 2.546 303 Y HA 0.202 4.751 4.550 -0.001 0.000 0.287 303 Y C 1.845 177.634 175.900 -0.186 0.000 1.158 303 Y CA 0.616 58.561 58.100 -0.258 0.000 1.307 303 Y CB -0.416 37.877 38.460 -0.278 0.000 1.036 303 Y HN 0.171 nan 8.280 nan 0.000 0.532 304 G N 0.866 109.624 108.800 -0.069 0.000 2.198 304 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 304 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 304 G C -0.314 174.580 174.900 -0.010 0.000 1.042 304 G CA 0.158 45.223 45.100 -0.057 0.000 0.791 304 G HN 0.270 nan 8.290 nan 0.000 0.502 305 L N -0.268 120.959 121.223 0.006 0.000 2.330 305 L HA 0.601 4.941 4.340 -0.001 0.000 0.271 305 L C -1.850 175.022 176.870 0.003 0.000 1.013 305 L CA -2.653 52.201 54.840 0.024 0.000 0.816 305 L CB 1.809 43.917 42.059 0.083 0.000 1.287 305 L HN -0.111 nan 8.230 nan 0.000 0.435 306 P HA 0.085 nan 4.420 nan 0.000 0.272 306 P C -0.688 176.606 177.300 -0.011 0.000 1.223 306 P CA -0.414 62.677 63.100 -0.015 0.000 0.784 306 P CB 0.570 32.256 31.700 -0.023 0.000 0.923 307 V N -0.487 119.413 119.914 -0.022 0.000 3.051 307 V HA 0.258 4.377 4.120 -0.001 0.000 0.306 307 V C 0.427 176.481 176.094 -0.067 0.000 1.083 307 V CA -0.723 61.557 62.300 -0.032 0.000 1.104 307 V CB -0.049 31.753 31.823 -0.035 0.000 1.027 307 V HN 0.342 nan 8.190 nan 0.000 0.483 308 N N 2.736 121.374 118.700 -0.103 0.000 2.416 308 N HA 0.102 4.842 4.740 -0.001 0.000 0.246 308 N C 0.258 175.622 175.510 -0.244 0.000 1.260 308 N CA 0.461 53.413 53.050 -0.163 0.000 0.897 308 N CB 0.761 39.132 38.487 -0.192 0.000 1.110 308 N HN 1.014 nan 8.380 nan 0.000 0.439 309 D N -2.453 117.809 120.400 -0.230 0.000 2.402 309 D HA 0.013 4.652 4.640 -0.001 0.000 0.216 309 D C 0.129 176.229 176.300 -0.333 0.000 1.128 309 D CA -0.258 53.608 54.000 -0.223 0.000 0.833 309 D CB -0.236 40.519 40.800 -0.075 0.000 0.971 309 D HN 0.436 nan 8.370 nan 0.000 0.503 310 T N -2.718 111.544 114.554 -0.486 0.000 2.940 310 T HA 0.715 5.065 4.350 -0.001 0.000 0.288 310 T C -0.528 173.623 174.700 -0.915 0.000 1.045 310 T CA -0.851 60.980 62.100 -0.448 0.000 1.018 310 T CB 1.352 70.114 68.868 -0.177 0.000 1.151 310 T HN -0.073 nan 8.240 nan 0.000 0.529 311 F N 0.392 120.326 119.950 -0.026 0.000 2.576 311 F HA 0.712 5.239 4.527 -0.000 0.000 0.313 311 F C 0.044 175.827 175.800 -0.029 0.000 1.078 311 F CA -1.365 56.618 58.000 -0.028 0.000 0.921 311 F CB 1.820 40.811 39.000 -0.016 0.000 1.232 311 F HN 0.800 nan 8.300 nan 0.000 0.459 312 I N -1.593 119.044 120.570 0.112 0.000 3.067 312 I HA 0.758 4.928 4.170 -0.001 0.000 0.312 312 I C -1.317 174.856 176.117 0.093 0.000 1.073 312 I CA -0.850 60.487 61.300 0.062 0.000 1.016 312 I CB 2.607 40.597 38.000 -0.017 0.000 1.227 312 I HN 0.524 nan 8.210 nan 0.000 0.456 313 E N 2.780 123.028 120.200 0.081 0.000 2.222 313 E HA 0.620 4.970 4.350 -0.001 0.000 0.267 313 E C -1.554 175.119 176.600 0.123 0.000 0.884 313 E CA -0.762 55.700 56.400 0.103 0.000 0.764 313 E CB 2.975 32.731 29.700 0.093 0.000 1.169 313 E HN 0.457 nan 8.360 nan 0.000 0.413 314 L N 2.308 123.633 121.223 0.170 0.000 2.325 314 L HA 0.618 4.958 4.340 -0.001 0.000 0.278 314 L C -0.663 176.450 176.870 0.404 0.000 1.023 314 L CA -0.899 54.099 54.840 0.264 0.000 0.811 314 L CB 1.825 44.015 42.059 0.219 0.000 1.249 314 L HN 0.257 nan 8.230 nan 0.000 0.431 315 V N 3.155 123.300 119.914 0.386 0.000 2.823 315 V HA 0.471 4.591 4.120 -0.001 0.000 0.312 315 V C -0.325 175.754 176.094 -0.026 0.000 1.072 315 V CA -0.723 61.706 62.300 0.215 0.000 0.937 315 V CB 2.213 34.087 31.823 0.085 0.000 1.013 315 V HN 0.803 nan 8.190 nan 0.000 0.430 316 R N 4.262 124.470 120.500 -0.486 0.000 3.657 316 R HA 0.376 4.716 4.340 -0.001 0.000 0.220 316 R C -0.535 175.485 176.300 -0.466 0.000 1.548 316 R CA -0.014 55.496 56.100 -0.983 0.000 1.465 316 R CB -0.049 29.434 30.300 -1.362 0.000 1.330 316 R HN 0.746 nan 8.270 nan 0.000 0.707 317 E N 1.570 121.604 120.200 -0.276 0.000 2.246 317 E HA 0.122 4.472 4.350 -0.001 0.000 0.266 317 E C -1.111 175.420 176.600 -0.115 0.000 0.880 317 E CA -0.731 55.573 56.400 -0.160 0.000 0.762 317 E CB 2.348 31.995 29.700 -0.088 0.000 1.180 317 E HN 0.364 nan 8.360 nan 0.000 0.416 318 E N 2.420 122.558 120.200 -0.102 0.000 2.265 318 E HA 0.025 4.375 4.350 -0.001 0.000 0.272 318 E C -0.500 176.081 176.600 -0.031 0.000 1.067 318 E CA 0.290 56.650 56.400 -0.067 0.000 0.900 318 E CB 0.793 30.454 29.700 -0.065 0.000 1.017 318 E HN 0.224 nan 8.360 nan 0.000 0.431 319 Q N 2.564 122.359 119.800 -0.010 0.000 2.293 319 Q HA 0.142 4.482 4.340 -0.001 0.000 0.261 319 Q C -0.574 175.430 176.000 0.006 0.000 0.960 319 Q CA -0.779 55.028 55.803 0.007 0.000 0.882 319 Q CB 1.462 30.217 28.738 0.027 0.000 1.275 319 Q HN 0.397 nan 8.270 nan 0.000 0.445 320 Q N 1.659 121.462 119.800 0.004 0.000 2.314 320 Q HA 0.204 4.544 4.340 -0.001 0.000 0.258 320 Q C -0.486 175.519 176.000 0.009 0.000 0.954 320 Q CA -0.116 55.688 55.803 0.001 0.000 0.890 320 Q CB 1.326 30.064 28.738 -0.000 0.000 1.210 320 Q HN 0.399 nan 8.270 nan 0.000 0.410 321 V N 1.816 121.729 119.914 -0.002 0.000 2.649 321 V HA 0.257 4.377 4.120 -0.001 0.000 0.292 321 V C 0.517 176.612 176.094 0.003 0.000 1.055 321 V CA -0.621 61.679 62.300 0.000 0.000 1.023 321 V CB 1.156 32.962 31.823 -0.027 0.000 0.992 321 V HN 0.897 nan 8.190 nan 0.000 0.480 322 A N 3.648 126.481 122.820 0.022 0.000 2.520 322 A HA 0.134 4.454 4.320 -0.001 0.000 0.235 322 A C 1.266 178.853 177.584 0.004 0.000 1.065 322 A CA -0.075 51.978 52.037 0.027 0.000 0.764 322 A CB 0.065 19.100 19.000 0.057 0.000 1.002 322 A HN 0.914 nan 8.150 nan 0.000 0.502 323 E N 0.249 120.451 120.200 0.003 0.000 2.150 323 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 323 E C 0.709 177.298 176.600 -0.018 0.000 0.985 323 E CA 1.493 57.884 56.400 -0.015 0.000 0.814 323 E CB -0.118 29.577 29.700 -0.007 0.000 0.752 323 E HN 0.818 nan 8.360 nan 0.000 0.466 324 S N -0.879 114.826 115.700 0.009 0.000 2.588 324 S HA 0.604 5.073 4.470 -0.001 0.000 0.269 324 S C -0.766 173.865 174.600 0.051 0.000 1.157 324 S CA -0.950 57.260 58.200 0.018 0.000 0.824 324 S CB 1.394 64.602 63.200 0.014 0.000 1.126 324 S HN 0.014 nan 8.310 nan 0.000 0.464 325 I N 1.467 122.072 120.570 0.059 0.000 2.465 325 I HA 0.627 4.796 4.170 -0.001 0.000 0.291 325 I C 0.431 176.588 176.117 0.067 0.000 1.014 325 I CA -0.980 60.374 61.300 0.090 0.000 1.093 325 I CB 1.898 39.966 38.000 0.114 0.000 1.267 325 I HN 0.990 nan 8.210 nan 0.000 0.431 326 A N 7.484 130.350 122.820 0.078 0.000 2.477 326 A HA 0.593 4.913 4.320 -0.001 0.000 0.246 326 A C -0.428 177.187 177.584 0.052 0.000 1.078 326 A CA 0.222 52.295 52.037 0.060 0.000 0.770 326 A CB 0.135 19.171 19.000 0.060 0.000 1.011 326 A HN 0.669 nan 8.150 nan 0.000 0.494 327 L N 1.359 122.605 121.223 0.038 0.000 2.286 327 L HA 0.404 4.743 4.340 -0.001 0.000 0.265 327 L C 1.556 178.445 176.870 0.031 0.000 1.012 327 L CA -0.812 54.046 54.840 0.029 0.000 0.818 327 L CB 1.469 43.539 42.059 0.017 0.000 1.337 327 L HN 0.805 nan 8.230 nan 0.000 0.438 328 T N -1.029 113.541 114.554 0.027 0.000 2.737 328 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 328 T C 0.091 174.806 174.700 0.025 0.000 1.040 328 T CA 1.528 63.642 62.100 0.025 0.000 1.142 328 T CB -0.211 68.670 68.868 0.021 0.000 0.861 328 T HN 0.501 nan 8.240 nan 0.000 0.456 329 D N -0.192 120.225 120.400 0.028 0.000 2.964 329 D HA 0.414 5.054 4.640 -0.001 0.000 0.234 329 D C -0.805 175.524 176.300 0.047 0.000 1.223 329 D CA -0.328 53.691 54.000 0.031 0.000 0.889 329 D CB 1.219 42.033 40.800 0.024 0.000 1.609 329 D HN -0.060 nan 8.370 nan 0.000 0.523 330 D N 0.448 120.884 120.400 0.061 0.000 4.658 330 D HA -0.164 4.476 4.640 -0.001 0.000 0.304 330 D C -0.864 175.487 176.300 0.085 0.000 2.363 330 D CA 1.432 55.496 54.000 0.108 0.000 1.179 330 D CB -0.466 40.422 40.800 0.147 0.000 1.091 330 D HN 0.460 nan 8.370 nan 0.000 1.274 331 T N -1.928 112.682 114.554 0.093 0.000 2.888 331 T HA 0.663 5.012 4.350 -0.001 0.000 0.288 331 T C -0.591 174.128 174.700 0.031 0.000 1.063 331 T CA -0.923 61.209 62.100 0.053 0.000 1.010 331 T CB 1.606 70.505 68.868 0.051 0.000 1.214 331 T HN 0.505 nan 8.240 nan 0.000 0.533 332 L N 1.470 122.694 121.223 0.003 0.000 2.333 332 L HA 0.693 5.032 4.340 -0.001 0.000 0.280 332 L C -0.988 175.887 176.870 0.009 0.000 1.004 332 L CA -0.825 53.998 54.840 -0.028 0.000 0.820 332 L CB 1.660 43.629 42.059 -0.150 0.000 1.247 332 L HN 0.664 nan 8.230 nan 0.000 0.416 333 V N 7.710 127.626 119.914 0.003 0.000 2.348 333 V HA 0.433 4.552 4.120 -0.001 0.000 0.270 333 V C -1.905 174.195 176.094 0.011 0.000 1.037 333 V CA -1.294 60.943 62.300 -0.106 0.000 0.872 333 V CB 0.852 32.394 31.823 -0.468 0.000 1.002 333 V HN 0.719 nan 8.190 nan 0.000 0.464 334 P HA 0.162 nan 4.420 nan 0.000 0.274 334 P C -0.419 176.923 177.300 0.069 0.000 1.237 334 P CA -0.537 62.639 63.100 0.127 0.000 0.793 334 P CB 0.665 32.370 31.700 0.007 0.000 0.977 335 F N 3.653 123.578 119.950 -0.041 0.000 2.578 335 F HA 0.073 4.599 4.527 -0.001 0.000 0.376 335 F C 1.170 176.961 175.800 -0.015 0.000 1.085 335 F CA 0.289 58.284 58.000 -0.007 0.000 1.260 335 F CB -0.358 38.635 39.000 -0.012 0.000 1.095 335 F HN 0.281 nan 8.300 nan 0.000 0.573 336 L N 3.833 124.745 121.223 -0.519 0.000 4.291 336 L HA -0.242 4.098 4.340 -0.001 0.000 0.413 336 L C 0.606 177.371 176.870 -0.175 0.000 1.162 336 L CA 0.084 54.692 54.840 -0.387 0.000 0.961 336 L CB -2.444 39.369 42.059 -0.409 0.000 2.095 336 L HN 0.886 nan 8.230 nan 0.000 0.838 337 A N 0.578 123.316 122.820 -0.137 0.000 2.566 337 A HA 0.378 4.697 4.320 -0.001 0.000 0.245 337 A C 1.672 179.211 177.584 -0.075 0.000 1.056 337 A CA 1.392 53.373 52.037 -0.093 0.000 0.757 337 A CB 0.084 19.013 19.000 -0.117 0.000 0.979 337 A HN 1.550 nan 8.150 nan 0.000 0.508 338 G N 1.973 110.744 108.800 -0.049 0.000 2.234 338 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 338 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 338 G C 0.171 175.050 174.900 -0.034 0.000 0.987 338 G CA 0.866 45.945 45.100 -0.034 0.000 0.625 338 G HN 0.878 nan 8.290 nan 0.000 0.532 339 E N -0.239 119.932 120.200 -0.048 0.000 2.504 339 E HA 0.652 5.002 4.350 -0.001 0.000 0.253 339 E C -0.063 176.517 176.600 -0.033 0.000 1.151 339 E CA -0.260 56.115 56.400 -0.043 0.000 0.972 339 E CB 0.764 30.427 29.700 -0.060 0.000 1.247 339 E HN 0.072 nan 8.360 nan 0.000 0.519 340 T N 0.683 115.220 114.554 -0.028 0.000 2.859 340 T HA 0.456 4.806 4.350 -0.001 0.000 0.281 340 T C -0.941 173.748 174.700 -0.018 0.000 1.005 340 T CA -0.748 61.340 62.100 -0.020 0.000 1.025 340 T CB 1.032 69.888 68.868 -0.020 0.000 0.977 340 T HN 0.300 nan 8.240 nan 0.000 0.458 341 V N 2.277 122.189 119.914 -0.003 0.000 2.555 341 V HA 0.613 4.732 4.120 -0.001 0.000 0.302 341 V C 1.094 177.202 176.094 0.023 0.000 1.038 341 V CA -0.991 61.324 62.300 0.025 0.000 0.887 341 V CB 1.746 33.599 31.823 0.050 0.000 0.991 341 V HN 0.883 nan 8.190 nan 0.000 0.434 342 R N 2.067 122.589 120.500 0.036 0.000 2.161 342 R HA 0.142 4.482 4.340 -0.001 0.000 0.213 342 R C -0.432 175.750 176.300 -0.195 0.000 1.055 342 R CA 0.536 56.586 56.100 -0.083 0.000 0.996 342 R CB 0.245 30.508 30.300 -0.062 0.000 0.901 342 R HN 0.723 nan 8.270 nan 0.000 0.456 343 W N 0.562 121.856 121.300 -0.010 0.000 2.666 343 W HA 0.364 5.023 4.660 -0.001 0.000 0.334 343 W C -0.506 176.024 176.519 0.018 0.000 1.051 343 W CA -0.472 56.871 57.345 -0.003 0.000 1.224 343 W CB 1.928 31.378 29.460 -0.016 0.000 1.405 343 W HN -0.064 nan 8.180 nan 0.000 0.513 344 S N 0.064 115.924 115.700 0.266 0.000 2.595 344 S HA 0.722 5.192 4.470 -0.001 0.000 0.281 344 S C -1.121 173.586 174.600 0.177 0.000 1.117 344 S CA -1.086 57.223 58.200 0.181 0.000 0.873 344 S CB 1.274 64.535 63.200 0.102 0.000 1.108 344 S HN 0.192 nan 8.310 nan 0.000 0.477 345 V N 2.198 122.187 119.914 0.125 0.000 2.508 345 V HA 0.292 4.411 4.120 -0.001 0.000 0.281 345 V C 0.786 176.924 176.094 0.074 0.000 1.041 345 V CA -0.260 62.095 62.300 0.092 0.000 1.016 345 V CB 0.608 32.457 31.823 0.043 0.000 0.984 345 V HN 0.906 nan 8.190 nan 0.000 0.478 346 K N 0.000 120.445 120.400 0.075 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 346 K CA 0.000 56.322 56.287 0.058 0.000 0.838 346 K CB 0.000 32.539 32.500 0.066 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543