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 2occ_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAYPMQLGFQ DATSPIMEEL LHFHDHTLMI VFLISSLVLY IISLMLTTKL DATA SEQUENCE THTSTMDAQE VETIWTILPA IILILIALPS LRILYMMDEI NNPSLTVKTM DATA SEQUENCE GHQWYWSYEY TDYEDLSFDS YMIPTSELKP GELRLLEVDN RVVLPMEMTI DATA SEQUENCE RMLVSSEDVL HSWAVPSLGL KTDAIPGRLN QTTLMSSRPG LYYGQCSEIC DATA SEQUENCE GSNHSFMPIV LELVPLKYFE KWSASML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.374 55.300 0.124 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 1.125 123.954 122.820 0.015 0.000 2.310 2 A HA 0.793 5.113 4.320 0.000 0.000 0.299 2 A C -1.266 176.304 177.584 -0.023 0.000 1.147 2 A CA -0.468 51.517 52.037 -0.085 0.000 0.818 2 A CB 0.062 18.976 19.000 -0.143 0.000 1.096 2 A HN 0.898 nan 8.150 nan 0.000 0.495 3 Y N 0.167 120.457 120.300 -0.017 0.000 2.567 3 Y HA 0.743 5.293 4.550 0.000 0.000 0.333 3 Y C -2.719 173.171 175.900 -0.017 0.000 1.106 3 Y CA -3.600 54.488 58.100 -0.021 0.000 1.157 3 Y CB -0.486 37.968 38.460 -0.011 0.000 1.277 3 Y HN 0.407 nan 8.280 nan 0.000 0.490 4 P HA 0.135 nan 4.420 nan 0.000 0.267 4 P C -0.475 176.860 177.300 0.057 0.000 1.200 4 P CA 0.253 63.382 63.100 0.049 0.000 0.772 4 P CB 0.275 32.011 31.700 0.058 0.000 0.855 5 M N -1.539 118.057 119.600 -0.006 0.000 2.576 5 M HA -0.270 4.210 4.480 0.000 0.000 0.200 5 M C 0.175 176.456 176.300 -0.031 0.000 0.487 5 M CA 0.817 56.114 55.300 -0.005 0.000 0.553 5 M CB -1.379 31.243 32.600 0.036 0.000 2.042 5 M HN 0.517 nan 8.290 nan 0.000 0.758 6 Q N 0.230 119.923 119.800 -0.179 0.000 2.327 6 Q HA 0.258 4.598 4.340 0.000 0.000 0.254 6 Q C 0.497 176.400 176.000 -0.163 0.000 0.952 6 Q CA -0.254 55.362 55.803 -0.312 0.000 0.884 6 Q CB 0.892 29.161 28.738 -0.782 0.000 1.224 6 Q HN 0.411 nan 8.270 nan 0.000 0.422 7 L N 2.595 123.762 121.223 -0.093 0.000 2.433 7 L HA 0.349 4.689 4.340 0.000 0.000 0.200 7 L C 0.956 177.763 176.870 -0.106 0.000 1.059 7 L CA 1.408 56.209 54.840 -0.065 0.000 0.835 7 L CB -0.586 41.473 42.059 0.001 0.000 1.076 7 L HN 0.755 nan 8.230 nan 0.000 0.481 8 G N -2.190 106.562 108.800 -0.080 0.000 2.736 8 G HA2 0.320 4.280 3.960 0.000 0.000 0.229 8 G HA3 0.320 4.280 3.960 0.000 0.000 0.229 8 G C -0.817 173.980 174.900 -0.173 0.000 1.380 8 G CA -0.473 44.542 45.100 -0.141 0.000 1.040 8 G HN -0.156 nan 8.290 nan 0.000 0.568 9 F N 0.492 120.402 119.950 -0.066 0.000 2.444 9 F HA 0.248 4.775 4.527 0.000 0.000 0.331 9 F C 1.429 177.214 175.800 -0.024 0.000 1.167 9 F CA 0.007 57.960 58.000 -0.078 0.000 1.262 9 F CB 0.588 39.527 39.000 -0.101 0.000 1.196 9 F HN 0.239 nan 8.300 nan 0.000 0.583 10 Q N 0.978 120.908 119.800 0.216 0.000 2.421 10 Q HA 0.030 4.370 4.340 0.000 0.000 0.255 10 Q C -0.715 175.372 176.000 0.144 0.000 1.013 10 Q CA -0.469 55.429 55.803 0.158 0.000 0.895 10 Q CB 0.382 29.188 28.738 0.114 0.000 1.271 10 Q HN 0.447 nan 8.270 nan 0.000 0.460 11 D N 0.751 121.244 120.400 0.156 0.000 2.449 11 D HA 0.107 4.747 4.640 0.000 0.000 0.236 11 D C -0.586 175.723 176.300 0.016 0.000 1.149 11 D CA 0.286 54.341 54.000 0.092 0.000 0.878 11 D CB 0.541 41.398 40.800 0.094 0.000 1.198 11 D HN 0.549 nan 8.370 nan 0.000 0.446 12 A N 1.849 124.651 122.820 -0.031 0.000 2.409 12 A HA 0.295 4.615 4.320 0.000 0.000 0.267 12 A C 1.080 178.594 177.584 -0.117 0.000 1.127 12 A CA -0.201 51.778 52.037 -0.097 0.000 0.795 12 A CB 0.283 19.208 19.000 -0.126 0.000 1.061 12 A HN 0.545 nan 8.150 nan 0.000 0.502 13 T N 1.147 115.581 114.554 -0.200 0.000 3.037 13 T HA 0.125 4.475 4.350 0.000 0.000 0.252 13 T C 0.965 175.533 174.700 -0.220 0.000 1.073 13 T CA 0.979 62.904 62.100 -0.293 0.000 1.091 13 T CB -0.131 68.341 68.868 -0.661 0.000 0.935 13 T HN 0.920 nan 8.240 nan 0.000 0.488 14 S N 0.423 116.015 115.700 -0.180 0.000 2.677 14 S HA 0.519 4.989 4.470 0.000 0.000 0.304 14 S C -2.564 171.974 174.600 -0.104 0.000 1.108 14 S CA -1.529 56.592 58.200 -0.131 0.000 0.944 14 S CB 2.016 65.139 63.200 -0.128 0.000 1.127 14 S HN -0.228 nan 8.310 nan 0.000 0.511 15 P HA -0.005 nan 4.420 nan 0.000 0.217 15 P C 1.610 178.868 177.300 -0.070 0.000 1.150 15 P CA 0.954 64.018 63.100 -0.059 0.000 0.832 15 P CB -0.233 31.444 31.700 -0.038 0.000 0.787 16 I N -4.552 115.971 120.570 -0.078 0.000 2.353 16 I HA -0.131 4.039 4.170 0.000 0.000 0.248 16 I C 2.161 178.205 176.117 -0.121 0.000 1.119 16 I CA 1.419 62.668 61.300 -0.085 0.000 1.417 16 I CB -0.900 37.052 38.000 -0.080 0.000 1.078 16 I HN -0.155 nan 8.210 nan 0.000 0.421 17 M N 1.824 121.336 119.600 -0.145 0.000 2.159 17 M HA -0.151 4.329 4.480 0.000 0.000 0.263 17 M C 2.076 178.243 176.300 -0.221 0.000 1.063 17 M CA 1.783 56.963 55.300 -0.199 0.000 1.110 17 M CB -0.669 31.812 32.600 -0.199 0.000 1.374 17 M HN 0.244 nan 8.290 nan 0.000 0.411 18 E N -0.582 119.503 120.200 -0.192 0.000 2.051 18 E HA -0.199 4.151 4.350 0.000 0.000 0.192 18 E C 1.964 178.360 176.600 -0.340 0.000 0.991 18 E CA 1.200 57.439 56.400 -0.269 0.000 0.799 18 E CB -0.120 29.482 29.700 -0.163 0.000 0.748 18 E HN 0.499 nan 8.360 nan 0.000 0.449 19 E N 0.688 120.798 120.200 -0.151 0.000 2.085 19 E HA -0.189 4.161 4.350 0.000 0.000 0.194 19 E C 2.286 178.880 176.600 -0.011 0.000 0.994 19 E CA 0.804 57.178 56.400 -0.042 0.000 0.801 19 E CB -0.216 29.469 29.700 -0.025 0.000 0.743 19 E HN 0.325 nan 8.360 nan 0.000 0.453 20 L N 0.468 121.647 121.223 -0.073 0.000 2.083 20 L HA -0.175 4.165 4.340 0.000 0.000 0.209 20 L C 2.669 179.539 176.870 -0.000 0.000 1.083 20 L CA 0.744 55.574 54.840 -0.018 0.000 0.752 20 L CB -0.486 41.468 42.059 -0.175 0.000 0.899 20 L HN 0.135 nan 8.230 nan 0.000 0.433 21 L N -0.832 120.295 121.223 -0.160 0.000 2.012 21 L HA -0.276 4.064 4.340 0.000 0.000 0.210 21 L C 2.550 179.499 176.870 0.131 0.000 1.073 21 L CA 1.653 56.457 54.840 -0.061 0.000 0.748 21 L CB -0.703 41.253 42.059 -0.171 0.000 0.891 21 L HN 0.378 nan 8.230 nan 0.000 0.431 22 H N -1.996 117.163 119.070 0.148 0.000 2.395 22 H HA -0.195 4.361 4.556 0.000 0.000 0.299 22 H C 1.967 177.418 175.328 0.204 0.000 1.070 22 H CA 1.288 57.426 56.048 0.150 0.000 1.356 22 H CB 0.001 29.825 29.762 0.103 0.000 1.401 22 H HN 0.232 nan 8.280 nan 0.000 0.524 23 F N 1.171 121.242 119.950 0.202 0.000 2.186 23 F HA -0.205 4.322 4.527 0.000 0.000 0.299 23 F C 2.553 178.501 175.800 0.248 0.000 1.090 23 F CA 1.427 59.539 58.000 0.187 0.000 1.307 23 F CB -0.446 38.627 39.000 0.122 0.000 1.019 23 F HN 0.252 nan 8.300 nan 0.000 0.489 24 H N -0.495 118.574 119.070 -0.002 0.000 2.462 24 H HA -0.101 4.455 4.556 0.000 0.000 0.292 24 H C 1.324 176.623 175.328 -0.048 0.000 1.049 24 H CA 1.575 57.576 56.048 -0.079 0.000 1.334 24 H CB -0.097 29.790 29.762 0.210 0.000 1.404 24 H HN 0.229 nan 8.280 nan 0.000 0.544 25 D N -0.281 120.156 120.400 0.062 0.000 2.117 25 D HA -0.131 4.509 4.640 0.000 0.000 0.198 25 D C 2.106 178.380 176.300 -0.043 0.000 0.982 25 D CA 1.062 55.073 54.000 0.018 0.000 0.828 25 D CB -0.441 40.454 40.800 0.158 0.000 0.967 25 D HN 0.523 nan 8.370 nan 0.000 0.464 26 H N 0.544 119.547 119.070 -0.112 0.000 2.267 26 H HA -0.089 4.467 4.556 0.000 0.000 0.297 26 H C 1.809 177.000 175.328 -0.228 0.000 1.080 26 H CA 2.537 58.513 56.048 -0.121 0.000 1.278 26 H CB -0.402 29.319 29.762 -0.068 0.000 1.365 26 H HN -0.054 nan 8.280 nan 0.000 0.489 27 T N 0.853 115.124 114.554 -0.472 0.000 2.746 27 T HA -0.130 4.220 4.350 0.000 0.000 0.267 27 T C 2.044 176.455 174.700 -0.482 0.000 1.039 27 T CA 1.229 63.000 62.100 -0.548 0.000 1.142 27 T CB -0.476 68.015 68.868 -0.629 0.000 0.866 27 T HN 0.182 nan 8.240 nan 0.000 0.444 28 L N 0.972 121.857 121.223 -0.563 0.000 2.131 28 L HA 0.089 4.429 4.340 0.000 0.000 0.210 28 L C 2.308 178.901 176.870 -0.461 0.000 1.092 28 L CA 1.523 55.988 54.840 -0.625 0.000 0.759 28 L CB -0.622 41.019 42.059 -0.697 0.000 0.903 28 L HN 0.290 nan 8.230 nan 0.000 0.435 29 M N -1.337 118.127 119.600 -0.226 0.000 2.099 29 M HA -0.220 4.260 4.480 0.000 0.000 0.262 29 M C 2.172 178.431 176.300 -0.068 0.000 1.067 29 M CA 1.973 57.255 55.300 -0.030 0.000 1.124 29 M CB -0.176 32.409 32.600 -0.024 0.000 1.353 29 M HN 0.263 nan 8.290 nan 0.000 0.410 30 I N 0.070 120.524 120.570 -0.193 0.000 2.286 30 I HA -0.222 3.948 4.170 0.000 0.000 0.248 30 I C 2.449 178.482 176.117 -0.140 0.000 1.115 30 I CA 1.289 62.490 61.300 -0.166 0.000 1.392 30 I CB -0.480 37.379 38.000 -0.235 0.000 1.065 30 I HN 0.390 nan 8.210 nan 0.000 0.418 31 V N -0.900 118.877 119.914 -0.229 0.000 2.809 31 V HA -0.201 3.919 4.120 0.000 0.000 0.256 31 V C 2.212 178.231 176.094 -0.124 0.000 1.080 31 V CA 1.486 63.657 62.300 -0.214 0.000 1.102 31 V CB -0.629 31.016 31.823 -0.297 0.000 0.705 31 V HN 0.181 nan 8.190 nan 0.000 0.475 32 F N -0.064 119.836 119.950 -0.084 0.000 2.234 32 F HA 0.146 4.673 4.527 0.000 0.000 0.296 32 F C 2.135 177.905 175.800 -0.050 0.000 1.089 32 F CA 1.296 59.260 58.000 -0.060 0.000 1.343 32 F CB -0.522 38.443 39.000 -0.058 0.000 1.040 32 F HN 0.142 nan 8.300 nan 0.000 0.498 33 L N -0.281 121.024 121.223 0.137 0.000 1.961 33 L HA -0.232 4.108 4.340 0.000 0.000 0.210 33 L C 2.361 179.251 176.870 0.033 0.000 1.072 33 L CA 1.405 56.279 54.840 0.057 0.000 0.749 33 L CB -0.445 41.622 42.059 0.014 0.000 0.889 33 L HN -0.039 nan 8.230 nan 0.000 0.432 34 I N 0.408 120.983 120.570 0.008 0.000 2.151 34 I HA -0.286 3.884 4.170 0.000 0.000 0.243 34 I C 2.918 179.043 176.117 0.014 0.000 1.080 34 I CA 1.930 63.229 61.300 -0.002 0.000 1.339 34 I CB -1.689 36.296 38.000 -0.026 0.000 1.039 34 I HN 0.465 nan 8.210 nan 0.000 0.409 35 S N 0.590 116.309 115.700 0.032 0.000 2.402 35 S HA -0.121 4.349 4.470 0.000 0.000 0.229 35 S C 2.076 176.714 174.600 0.064 0.000 1.021 35 S CA 1.172 59.399 58.200 0.046 0.000 0.974 35 S CB -0.665 62.572 63.200 0.062 0.000 0.800 35 S HN 0.577 nan 8.310 nan 0.000 0.484 36 S N 1.468 117.215 115.700 0.078 0.000 2.436 36 S HA 0.107 4.577 4.470 0.000 0.000 0.228 36 S C 1.765 176.411 174.600 0.077 0.000 1.014 36 S CA 0.540 58.785 58.200 0.074 0.000 0.950 36 S CB -0.636 62.599 63.200 0.058 0.000 0.784 36 S HN 0.384 nan 8.310 nan 0.000 0.504 37 L N 1.992 123.242 121.223 0.045 0.000 2.027 37 L HA 0.093 4.433 4.340 0.000 0.000 0.206 37 L C 2.481 179.391 176.870 0.068 0.000 1.074 37 L CA 1.521 56.380 54.840 0.032 0.000 0.745 37 L CB -0.823 41.238 42.059 0.003 0.000 0.898 37 L HN 0.217 nan 8.230 nan 0.000 0.433 38 V N -0.416 119.523 119.914 0.042 0.000 2.407 38 V HA -0.262 3.858 4.120 0.000 0.000 0.248 38 V C 2.479 178.603 176.094 0.050 0.000 1.055 38 V CA 1.752 64.070 62.300 0.029 0.000 1.049 38 V CB -0.560 31.263 31.823 -0.001 0.000 0.662 38 V HN 0.503 nan 8.190 nan 0.000 0.455 39 L N -1.169 120.093 121.223 0.066 0.000 2.156 39 L HA -0.111 4.229 4.340 0.000 0.000 0.208 39 L C 2.164 179.088 176.870 0.090 0.000 1.095 39 L CA 1.858 56.734 54.840 0.060 0.000 0.770 39 L CB -0.746 41.345 42.059 0.054 0.000 0.914 39 L HN 0.434 nan 8.230 nan 0.000 0.439 40 Y N -0.408 119.891 120.300 -0.003 0.000 2.133 40 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 40 Y C 2.387 178.287 175.900 0.001 0.000 1.134 40 Y CA 1.722 59.821 58.100 -0.001 0.000 1.133 40 Y CB -0.087 38.374 38.460 0.002 0.000 0.987 40 Y HN 0.091 nan 8.280 nan 0.000 0.502 41 I N 0.558 121.297 120.570 0.283 0.000 2.151 41 I HA -0.357 3.813 4.170 0.000 0.000 0.243 41 I C 2.545 178.703 176.117 0.069 0.000 1.080 41 I CA 1.606 63.010 61.300 0.173 0.000 1.339 41 I CB -1.449 36.617 38.000 0.110 0.000 1.039 41 I HN 0.361 nan 8.210 nan 0.000 0.409 42 I N 0.925 121.518 120.570 0.038 0.000 2.163 42 I HA -0.329 3.841 4.170 0.000 0.000 0.243 42 I C 2.721 178.824 176.117 -0.023 0.000 1.085 42 I CA 1.950 63.251 61.300 0.002 0.000 1.347 42 I CB -0.297 37.700 38.000 -0.005 0.000 1.044 42 I HN 0.324 nan 8.210 nan 0.000 0.408 43 S N 0.822 116.490 115.700 -0.054 0.000 2.423 43 S HA -0.158 4.312 4.470 0.000 0.000 0.231 43 S C 1.957 176.487 174.600 -0.117 0.000 1.014 43 S CA 0.635 58.776 58.200 -0.098 0.000 0.965 43 S CB -0.617 62.493 63.200 -0.150 0.000 0.785 43 S HN 0.356 nan 8.310 nan 0.000 0.495 44 L N 1.112 122.264 121.223 -0.120 0.000 2.056 44 L HA 0.134 4.474 4.340 0.000 0.000 0.207 44 L C 2.390 179.246 176.870 -0.023 0.000 1.078 44 L CA 1.701 56.492 54.840 -0.082 0.000 0.749 44 L CB -0.673 41.390 42.059 0.007 0.000 0.901 44 L HN 0.236 nan 8.230 nan 0.000 0.433 45 M N -1.142 118.455 119.600 -0.005 0.000 2.296 45 M HA -0.075 4.405 4.480 0.000 0.000 0.265 45 M C 1.800 178.098 176.300 -0.004 0.000 1.064 45 M CA 1.318 56.621 55.300 0.005 0.000 1.109 45 M CB -0.802 31.803 32.600 0.009 0.000 1.396 45 M HN 0.260 nan 8.290 nan 0.000 0.430 46 L N -0.132 121.080 121.223 -0.018 0.000 2.667 46 L HA 0.076 4.416 4.340 0.000 0.000 0.232 46 L C 0.928 177.785 176.870 -0.023 0.000 1.138 46 L CA 0.144 54.973 54.840 -0.018 0.000 0.921 46 L CB -0.371 41.674 42.059 -0.023 0.000 1.180 46 L HN 0.268 nan 8.230 nan 0.000 0.487 47 T N -4.723 109.815 114.554 -0.027 0.000 3.293 47 T HA 0.181 4.531 4.350 0.000 0.000 0.276 47 T C 0.283 174.973 174.700 -0.016 0.000 1.003 47 T CA -0.284 61.799 62.100 -0.029 0.000 0.916 47 T CB 0.326 69.164 68.868 -0.050 0.000 1.134 47 T HN -0.001 nan 8.240 nan 0.000 0.530 48 T N 0.456 115.006 114.554 -0.006 0.000 2.933 48 T HA 0.414 4.764 4.350 0.000 0.000 0.305 48 T C 0.227 174.931 174.700 0.007 0.000 1.092 48 T CA -0.745 61.357 62.100 0.003 0.000 1.008 48 T CB 1.465 70.339 68.868 0.010 0.000 1.102 48 T HN -0.132 nan 8.240 nan 0.000 0.469 49 K N 2.668 123.073 120.400 0.008 0.000 2.400 49 K HA 0.250 4.570 4.320 0.000 0.000 0.194 49 K C 0.722 177.332 176.600 0.016 0.000 1.033 49 K CA 0.122 56.414 56.287 0.009 0.000 1.021 49 K CB -0.107 32.396 32.500 0.006 0.000 0.808 49 K HN 0.568 nan 8.250 nan 0.000 0.505 50 L N 2.503 123.738 121.223 0.020 0.000 2.499 50 L HA 0.009 4.349 4.340 0.000 0.000 0.273 50 L C 0.800 177.696 176.870 0.043 0.000 1.195 50 L CA 0.227 55.085 54.840 0.029 0.000 0.882 50 L CB 0.211 42.290 42.059 0.034 0.000 1.133 50 L HN 0.122 nan 8.230 nan 0.000 0.483 51 T N -1.448 113.136 114.554 0.049 0.000 2.930 51 T HA 0.482 4.832 4.350 0.000 0.000 0.290 51 T C -0.590 174.181 174.700 0.119 0.000 1.052 51 T CA -0.709 61.433 62.100 0.070 0.000 1.017 51 T CB 2.195 71.091 68.868 0.046 0.000 1.137 51 T HN 0.634 nan 8.240 nan 0.000 0.511 52 H N 1.084 120.161 119.070 0.012 0.000 2.965 52 H HA 0.252 4.808 4.556 0.000 0.000 0.280 52 H C 0.450 175.787 175.328 0.015 0.000 1.463 52 H CA -0.143 55.913 56.048 0.013 0.000 1.531 52 H CB 0.418 30.189 29.762 0.016 0.000 2.058 52 H HN 0.880 nan 8.280 nan 0.000 0.677 53 T N -0.418 114.266 114.554 0.217 0.000 3.107 53 T HA 0.120 4.470 4.350 0.000 0.000 0.249 53 T C 1.049 175.838 174.700 0.147 0.000 1.096 53 T CA 0.384 62.570 62.100 0.143 0.000 1.012 53 T CB 0.145 69.057 68.868 0.074 0.000 0.977 53 T HN 0.458 nan 8.240 nan 0.000 0.527 54 S N 2.212 118.035 115.700 0.206 0.000 2.655 54 S HA 0.413 4.883 4.470 0.000 0.000 0.265 54 S C 0.492 175.198 174.600 0.176 0.000 1.240 54 S CA -0.468 57.818 58.200 0.143 0.000 0.986 54 S CB 0.331 63.582 63.200 0.085 0.000 0.985 54 S HN 0.571 nan 8.310 nan 0.000 0.562 55 T N -0.213 114.407 114.554 0.111 0.000 2.946 55 T HA 0.347 4.697 4.350 0.000 0.000 0.311 55 T C -0.033 174.718 174.700 0.084 0.000 1.063 55 T CA -0.192 61.955 62.100 0.079 0.000 1.139 55 T CB -0.505 68.394 68.868 0.052 0.000 0.994 55 T HN 0.628 nan 8.240 nan 0.000 0.547 56 M N 1.815 121.426 119.600 0.019 0.000 2.598 56 M HA 0.374 4.854 4.480 0.000 0.000 0.317 56 M C -0.198 176.098 176.300 -0.007 0.000 1.179 56 M CA -1.046 54.242 55.300 -0.021 0.000 0.936 56 M CB 1.912 34.450 32.600 -0.103 0.000 1.713 56 M HN 0.597 nan 8.290 nan 0.000 0.460 57 D N 0.931 121.322 120.400 -0.015 0.000 2.351 57 D HA 0.330 4.970 4.640 0.000 0.000 0.251 57 D C 0.305 176.584 176.300 -0.035 0.000 1.137 57 D CA 0.174 54.162 54.000 -0.019 0.000 0.879 57 D CB 1.779 42.565 40.800 -0.024 0.000 1.181 57 D HN 0.708 nan 8.370 nan 0.000 0.448 58 A N 4.426 127.234 122.820 -0.021 0.000 1.840 58 A HA -0.164 4.156 4.320 0.000 0.000 0.214 58 A C 1.893 179.435 177.584 -0.070 0.000 1.198 58 A CA 0.877 52.904 52.037 -0.016 0.000 0.608 58 A CB -0.329 18.683 19.000 0.020 0.000 0.839 58 A HN 0.566 nan 8.150 nan 0.000 0.443 59 Q N 0.401 120.163 119.800 -0.062 0.000 2.062 59 Q HA -0.278 4.062 4.340 0.000 0.000 0.209 59 Q C 1.774 177.681 176.000 -0.156 0.000 0.996 59 Q CA 2.234 57.985 55.803 -0.087 0.000 0.859 59 Q CB -0.900 27.806 28.738 -0.054 0.000 0.920 59 Q HN 0.879 nan 8.270 nan 0.000 0.415 60 E N 0.873 120.985 120.200 -0.148 0.000 2.119 60 E HA -0.228 4.122 4.350 0.000 0.000 0.221 60 E C 1.991 178.430 176.600 -0.269 0.000 1.062 60 E CA 2.353 58.651 56.400 -0.171 0.000 0.894 60 E CB -1.264 28.356 29.700 -0.134 0.000 0.785 60 E HN 0.386 nan 8.360 nan 0.000 0.472 61 V N -1.370 118.292 119.914 -0.420 0.000 3.306 61 V HA 0.031 4.151 4.120 0.000 0.000 0.264 61 V C 1.841 177.311 176.094 -1.040 0.000 1.149 61 V CA 1.365 63.276 62.300 -0.649 0.000 1.143 61 V CB -0.322 31.027 31.823 -0.790 0.000 0.767 61 V HN 0.125 nan 8.190 nan 0.000 0.476 62 E N 1.743 121.392 120.200 -0.918 0.000 2.204 62 E HA -0.197 4.153 4.350 0.000 0.000 0.195 62 E C 2.393 178.784 176.600 -0.348 0.000 0.990 62 E CA 1.935 57.841 56.400 -0.824 0.000 0.821 62 E CB -0.262 29.297 29.700 -0.236 0.000 0.750 62 E HN 0.876 nan 8.360 nan 0.000 0.477 63 T N -0.093 114.311 114.554 -0.249 0.000 2.777 63 T HA -0.098 4.252 4.350 0.000 0.000 0.266 63 T C 2.063 176.720 174.700 -0.072 0.000 1.040 63 T CA 0.727 62.763 62.100 -0.106 0.000 1.141 63 T CB -0.308 68.508 68.868 -0.085 0.000 0.868 63 T HN 0.065 nan 8.240 nan 0.000 0.444 64 I N 0.348 120.841 120.570 -0.129 0.000 2.179 64 I HA -0.054 4.116 4.170 0.000 0.000 0.242 64 I C 2.226 178.403 176.117 0.100 0.000 1.088 64 I CA 1.592 62.872 61.300 -0.035 0.000 1.357 64 I CB -0.489 37.475 38.000 -0.059 0.000 1.051 64 I HN 0.581 nan 8.210 nan 0.000 0.409 65 W N 0.522 121.820 121.300 -0.004 0.000 3.391 65 W HA 0.200 4.860 4.660 0.000 0.000 0.275 65 W C 1.171 177.689 176.519 -0.002 0.000 1.318 65 W CA -0.045 57.298 57.345 -0.003 0.000 1.665 65 W CB -1.542 27.916 29.460 -0.004 0.000 1.078 65 W HN -0.191 nan 8.180 nan 0.000 0.732 66 T N 0.254 114.957 114.554 0.249 0.000 3.125 66 T HA 0.071 4.421 4.350 0.000 0.000 0.252 66 T C 1.760 176.518 174.700 0.096 0.000 0.981 66 T CA 0.376 62.573 62.100 0.163 0.000 1.069 66 T CB 0.102 69.046 68.868 0.128 0.000 1.091 66 T HN -0.091 nan 8.240 nan 0.000 0.460 67 I N 1.716 122.330 120.570 0.073 0.000 2.315 67 I HA 0.010 4.180 4.170 0.000 0.000 0.248 67 I C 2.183 178.330 176.117 0.049 0.000 1.117 67 I CA 0.987 62.316 61.300 0.047 0.000 1.404 67 I CB -1.076 36.940 38.000 0.027 0.000 1.071 67 I HN 0.186 nan 8.210 nan 0.000 0.419 68 L N 1.489 122.750 121.223 0.064 0.000 2.005 68 L HA -0.069 4.271 4.340 0.000 0.000 0.207 68 L C -0.381 176.518 176.870 0.047 0.000 1.072 68 L CA 2.270 57.143 54.840 0.054 0.000 0.744 68 L CB -1.782 40.316 42.059 0.066 0.000 0.895 68 L HN 0.074 nan 8.230 nan 0.000 0.433 69 P HA -0.169 nan 4.420 nan 0.000 0.218 69 P C 1.417 178.737 177.300 0.033 0.000 1.148 69 P CA 1.790 64.912 63.100 0.037 0.000 0.822 69 P CB -0.113 31.610 31.700 0.038 0.000 0.784 70 A N -0.922 121.921 122.820 0.039 0.000 1.933 70 A HA -0.169 4.151 4.320 0.000 0.000 0.218 70 A C 2.183 179.788 177.584 0.034 0.000 1.175 70 A CA 1.328 53.386 52.037 0.035 0.000 0.628 70 A CB -1.488 17.534 19.000 0.035 0.000 0.814 70 A HN 0.122 nan 8.150 nan 0.000 0.444 71 I N -0.441 120.149 120.570 0.033 0.000 2.252 71 I HA -0.216 3.954 4.170 0.000 0.000 0.245 71 I C 2.219 178.357 176.117 0.035 0.000 1.102 71 I CA 1.169 62.489 61.300 0.033 0.000 1.385 71 I CB -0.263 37.755 38.000 0.030 0.000 1.064 71 I HN 0.289 nan 8.210 nan 0.000 0.414 72 I N 0.553 121.139 120.570 0.027 0.000 2.361 72 I HA -0.300 3.870 4.170 0.000 0.000 0.251 72 I C 2.375 178.507 176.117 0.025 0.000 1.133 72 I CA 1.358 62.668 61.300 0.017 0.000 1.413 72 I CB -0.213 37.786 38.000 -0.002 0.000 1.073 72 I HN 0.233 nan 8.210 nan 0.000 0.424 73 L N 0.178 121.420 121.223 0.031 0.000 2.093 73 L HA -0.171 4.169 4.340 0.000 0.000 0.208 73 L C 2.457 179.365 176.870 0.065 0.000 1.085 73 L CA 1.255 56.121 54.840 0.043 0.000 0.755 73 L CB -0.355 41.727 42.059 0.038 0.000 0.904 73 L HN 0.214 nan 8.230 nan 0.000 0.435 74 I N -0.226 120.380 120.570 0.059 0.000 2.394 74 I HA -0.283 3.887 4.170 0.000 0.000 0.251 74 I C 2.305 178.479 176.117 0.095 0.000 1.136 74 I CA 1.139 62.478 61.300 0.066 0.000 1.425 74 I CB -0.133 37.897 38.000 0.050 0.000 1.079 74 I HN 0.255 nan 8.210 nan 0.000 0.425 75 L N 0.141 121.427 121.223 0.105 0.000 2.201 75 L HA -0.154 4.186 4.340 0.000 0.000 0.212 75 L C 2.333 179.372 176.870 0.282 0.000 1.105 75 L CA 1.289 56.230 54.840 0.169 0.000 0.775 75 L CB -0.263 41.880 42.059 0.141 0.000 0.913 75 L HN 0.256 nan 8.230 nan 0.000 0.440 76 I N -0.634 120.059 120.570 0.206 0.000 2.494 76 I HA -0.089 4.081 4.170 0.000 0.000 0.250 76 I C 2.727 179.046 176.117 0.336 0.000 1.112 76 I CA 0.739 62.211 61.300 0.287 0.000 1.438 76 I CB -0.245 37.841 38.000 0.143 0.000 1.111 76 I HN 0.088 nan 8.210 nan 0.000 0.431 77 A N 1.218 124.156 122.820 0.197 0.000 1.902 77 A HA -0.141 4.179 4.320 0.000 0.000 0.217 77 A C 2.286 179.928 177.584 0.097 0.000 1.181 77 A CA 1.315 53.434 52.037 0.138 0.000 0.623 77 A CB -0.833 18.223 19.000 0.094 0.000 0.818 77 A HN 0.318 nan 8.150 nan 0.000 0.443 78 L N -0.524 120.756 121.223 0.095 0.000 1.971 78 L HA -0.171 4.169 4.340 0.000 0.000 0.215 78 L C -0.262 176.620 176.870 0.021 0.000 1.072 78 L CA 1.987 56.858 54.840 0.051 0.000 0.758 78 L CB -1.669 40.419 42.059 0.049 0.000 0.889 78 L HN 0.242 nan 8.230 nan 0.000 0.433 79 P HA -0.167 nan 4.420 nan 0.000 0.215 79 P C 1.937 179.079 177.300 -0.263 0.000 1.153 79 P CA 1.578 64.662 63.100 -0.026 0.000 0.853 79 P CB 0.036 31.837 31.700 0.168 0.000 0.788 80 S N -1.004 114.494 115.700 -0.336 0.000 2.359 80 S HA -0.145 4.325 4.470 0.000 0.000 0.224 80 S C 1.817 176.264 174.600 -0.255 0.000 1.035 80 S CA 1.193 59.045 58.200 -0.580 0.000 1.018 80 S CB -1.016 62.064 63.200 -0.200 0.000 0.876 80 S HN -0.023 nan 8.310 nan 0.000 0.448 81 L N 0.902 122.083 121.223 -0.071 0.000 2.109 81 L HA -0.024 4.316 4.340 0.000 0.000 0.207 81 L C 2.856 179.799 176.870 0.121 0.000 1.086 81 L CA 1.358 56.239 54.840 0.068 0.000 0.760 81 L CB -0.583 41.542 42.059 0.110 0.000 0.910 81 L HN 0.378 nan 8.230 nan 0.000 0.437 82 R N 1.142 121.648 120.500 0.010 0.000 2.070 82 R HA -0.178 4.162 4.340 0.000 0.000 0.233 82 R C 2.276 178.579 176.300 0.005 0.000 1.137 82 R CA 1.664 57.771 56.100 0.012 0.000 0.945 82 R CB -0.268 30.013 30.300 -0.032 0.000 0.845 82 R HN 0.266 nan 8.270 nan 0.000 0.430 83 I N 1.084 121.598 120.570 -0.093 0.000 2.286 83 I HA -0.272 3.898 4.170 0.000 0.000 0.248 83 I C 2.406 178.469 176.117 -0.090 0.000 1.115 83 I CA 0.666 61.898 61.300 -0.112 0.000 1.392 83 I CB -0.278 37.590 38.000 -0.220 0.000 1.065 83 I HN 0.282 nan 8.210 nan 0.000 0.418 84 L N 0.260 121.425 121.223 -0.097 0.000 2.046 84 L HA -0.248 4.092 4.340 0.000 0.000 0.208 84 L C 2.335 179.100 176.870 -0.174 0.000 1.077 84 L CA 2.046 56.805 54.840 -0.136 0.000 0.747 84 L CB -0.777 41.193 42.059 -0.150 0.000 0.896 84 L HN 0.127 nan 8.230 nan 0.000 0.432 85 Y N -1.346 118.913 120.300 -0.068 0.000 2.373 85 Y HA -0.152 4.398 4.550 0.000 0.000 0.293 85 Y C 2.556 178.427 175.900 -0.048 0.000 1.129 85 Y CA 1.558 59.628 58.100 -0.050 0.000 1.226 85 Y CB -0.249 38.185 38.460 -0.044 0.000 1.000 85 Y HN 0.229 nan 8.280 nan 0.000 0.549 86 M N -0.844 118.795 119.600 0.065 0.000 2.296 86 M HA -0.209 4.271 4.480 0.000 0.000 0.265 86 M C 1.647 177.937 176.300 -0.018 0.000 1.064 86 M CA 1.499 56.811 55.300 0.019 0.000 1.109 86 M CB -0.018 32.582 32.600 -0.002 0.000 1.396 86 M HN 0.314 nan 8.290 nan 0.000 0.430 87 M N -0.654 118.917 119.600 -0.048 0.000 2.254 87 M HA -0.108 4.372 4.480 0.000 0.000 0.265 87 M C 0.056 176.321 176.300 -0.060 0.000 1.066 87 M CA 1.024 56.288 55.300 -0.061 0.000 1.123 87 M CB -0.101 32.452 32.600 -0.080 0.000 1.388 87 M HN 0.018 nan 8.290 nan 0.000 0.425 88 D N 1.175 121.531 120.400 -0.074 0.000 2.738 88 D HA 0.122 4.762 4.640 0.000 0.000 0.246 88 D C -0.197 176.085 176.300 -0.031 0.000 1.270 88 D CA 0.082 54.042 54.000 -0.066 0.000 0.833 88 D CB -0.054 40.684 40.800 -0.104 0.000 1.040 88 D HN 0.351 nan 8.370 nan 0.000 0.487 89 E N 0.649 120.841 120.200 -0.015 0.000 2.374 89 E HA 0.088 4.438 4.350 0.000 0.000 0.260 89 E C 0.139 176.738 176.600 -0.001 0.000 1.101 89 E CA -0.683 55.721 56.400 0.007 0.000 0.907 89 E CB 0.857 30.562 29.700 0.008 0.000 1.014 89 E HN -0.080 nan 8.360 nan 0.000 0.427 90 I N 4.992 125.566 120.570 0.005 0.000 2.453 90 I HA -0.037 4.133 4.170 0.000 0.000 0.300 90 I C 0.051 176.166 176.117 -0.004 0.000 1.159 90 I CA 0.412 61.712 61.300 -0.000 0.000 1.379 90 I CB -1.833 36.169 38.000 0.004 0.000 1.460 90 I HN 0.401 nan 8.210 nan 0.000 0.601 91 N N 5.563 124.258 118.700 -0.009 0.000 2.456 91 N HA 0.304 5.044 4.740 0.000 0.000 0.296 91 N C -0.669 174.834 175.510 -0.011 0.000 1.102 91 N CA -0.740 52.304 53.050 -0.011 0.000 0.924 91 N CB 1.402 39.879 38.487 -0.017 0.000 1.186 91 N HN 0.336 nan 8.380 nan 0.000 0.492 92 N N 1.371 120.067 118.700 -0.007 0.000 2.621 92 N HA 0.260 5.000 4.740 0.000 0.000 0.237 92 N C -2.498 173.008 175.510 -0.005 0.000 0.997 92 N CA -1.264 51.783 53.050 -0.005 0.000 0.918 92 N CB 1.282 39.769 38.487 0.000 0.000 1.122 92 N HN 0.473 nan 8.380 nan 0.000 0.510 93 P HA 0.093 nan 4.420 nan 0.000 0.275 93 P C -0.031 177.268 177.300 -0.001 0.000 1.228 93 P CA -0.295 62.798 63.100 -0.013 0.000 0.786 93 P CB 1.496 33.179 31.700 -0.028 0.000 0.927 94 S N 1.619 117.324 115.700 0.009 0.000 2.524 94 S HA 0.289 4.759 4.470 0.000 0.000 0.215 94 S C 0.336 174.968 174.600 0.053 0.000 0.986 94 S CA -0.166 58.057 58.200 0.039 0.000 0.911 94 S CB -0.216 63.017 63.200 0.054 0.000 0.805 94 S HN 0.394 nan 8.310 nan 0.000 0.501 95 L N 0.757 121.989 121.223 0.015 0.000 2.505 95 L HA 0.629 4.969 4.340 0.000 0.000 0.259 95 L C -1.655 175.194 176.870 -0.034 0.000 0.952 95 L CA 0.061 54.911 54.840 0.018 0.000 0.840 95 L CB 2.150 44.239 42.059 0.049 0.000 1.358 95 L HN 0.016 nan 8.230 nan 0.000 0.409 96 T N 3.330 117.854 114.554 -0.050 0.000 2.812 96 T HA 0.758 5.108 4.350 0.000 0.000 0.282 96 T C -1.108 173.526 174.700 -0.111 0.000 0.990 96 T CA -0.377 61.671 62.100 -0.086 0.000 0.960 96 T CB 1.490 70.305 68.868 -0.087 0.000 0.948 96 T HN 0.359 nan 8.240 nan 0.000 0.438 97 V N 3.718 123.516 119.914 -0.193 0.000 2.680 97 V HA 0.572 4.692 4.120 0.000 0.000 0.309 97 V C -0.244 175.678 176.094 -0.286 0.000 1.052 97 V CA -1.035 61.067 62.300 -0.329 0.000 0.908 97 V CB 2.300 33.805 31.823 -0.530 0.000 1.001 97 V HN 0.699 nan 8.190 nan 0.000 0.431 98 K N 1.115 121.361 120.400 -0.257 0.000 2.208 98 K HA 0.759 5.079 4.320 0.000 0.000 0.247 98 K C -0.705 175.723 176.600 -0.286 0.000 0.953 98 K CA -0.507 55.635 56.287 -0.241 0.000 0.837 98 K CB 2.099 34.505 32.500 -0.158 0.000 1.131 98 K HN 0.770 nan 8.250 nan 0.000 0.431 99 T N 1.878 116.207 114.554 -0.376 0.000 2.916 99 T HA 0.527 4.877 4.350 0.000 0.000 0.298 99 T C -1.323 173.197 174.700 -0.301 0.000 1.031 99 T CA -0.844 60.954 62.100 -0.502 0.000 0.993 99 T CB 0.678 69.037 68.868 -0.847 0.000 1.045 99 T HN 0.314 nan 8.240 nan 0.000 0.454 100 M N 3.787 123.251 119.600 -0.226 0.000 2.190 100 M HA 0.425 4.905 4.480 0.000 0.000 0.312 100 M C 0.674 176.787 176.300 -0.311 0.000 0.990 100 M CA -0.584 54.582 55.300 -0.223 0.000 0.927 100 M CB 1.145 33.603 32.600 -0.237 0.000 1.571 100 M HN 0.842 nan 8.290 nan 0.000 0.427 101 G N 2.849 111.396 108.800 -0.422 0.000 2.444 101 G HA2 0.541 4.501 3.960 0.000 0.000 0.268 101 G HA3 0.541 4.501 3.960 0.000 0.000 0.268 101 G C -0.535 173.607 174.900 -1.262 0.000 1.203 101 G CA -0.106 44.355 45.100 -1.066 0.000 0.835 101 G HN 0.774 nan 8.290 nan 0.000 0.543 102 H N -0.166 118.086 119.070 -1.363 0.000 2.990 102 H HA 0.222 4.778 4.556 0.000 0.000 0.343 102 H C -0.573 174.125 175.328 -1.050 0.000 1.270 102 H CA -0.643 54.776 56.048 -1.049 0.000 1.118 102 H CB 1.712 30.614 29.762 -1.433 0.000 1.861 102 H HN 0.425 nan 8.280 nan 0.000 0.544 103 Q N 1.600 120.991 119.800 -0.682 0.000 2.489 103 Q HA -0.009 4.331 4.340 0.000 0.000 0.231 103 Q C -0.522 174.823 176.000 -1.091 0.000 1.273 103 Q CA 0.194 55.316 55.803 -1.136 0.000 0.898 103 Q CB 0.034 27.993 28.738 -1.298 0.000 1.545 103 Q HN 0.440 nan 8.270 nan 0.000 0.538 104 W N 1.462 122.676 121.300 -0.143 0.000 2.574 104 W HA -0.208 4.452 4.660 0.000 0.000 0.335 104 W C -0.926 175.538 176.519 -0.092 0.000 1.313 104 W CA -0.088 57.223 57.345 -0.057 0.000 0.579 104 W CB -3.159 26.374 29.460 0.122 0.000 2.410 104 W HN 0.680 nan 8.180 nan 0.000 1.100 105 Y N -4.016 116.048 120.300 -0.394 0.000 2.786 105 Y HA 0.596 5.146 4.550 0.000 0.000 0.365 105 Y C -1.131 174.477 175.900 -0.488 0.000 1.171 105 Y CA -2.761 55.040 58.100 -0.498 0.000 1.214 105 Y CB 0.065 37.848 38.460 -1.127 0.000 1.411 105 Y HN -0.113 nan 8.280 nan 0.000 0.485 106 W N 2.058 123.360 121.300 0.003 0.000 2.570 106 W HA 0.755 5.415 4.660 0.000 0.000 0.337 106 W C -0.523 175.951 176.519 -0.076 0.000 1.067 106 W CA -0.563 56.711 57.345 -0.117 0.000 1.229 106 W CB 2.331 31.754 29.460 -0.062 0.000 1.355 106 W HN 0.718 nan 8.180 nan 0.000 0.555 107 S N 1.363 117.049 115.700 -0.024 0.000 2.521 107 S HA 0.685 5.155 4.470 0.000 0.000 0.295 107 S C -1.456 172.870 174.600 -0.457 0.000 1.098 107 S CA -0.802 57.361 58.200 -0.062 0.000 0.999 107 S CB 1.014 64.295 63.200 0.136 0.000 1.034 107 S HN 0.362 nan 8.310 nan 0.000 0.483 108 Y N 0.568 120.713 120.300 -0.259 0.000 2.487 108 Y HA 0.619 5.169 4.550 0.000 0.000 0.337 108 Y C 0.343 176.141 175.900 -0.170 0.000 1.076 108 Y CA -0.877 57.040 58.100 -0.305 0.000 1.115 108 Y CB 1.763 39.972 38.460 -0.419 0.000 1.235 108 Y HN 0.698 nan 8.280 nan 0.000 0.468 109 E N 1.826 122.055 120.200 0.049 0.000 2.265 109 E HA 0.284 4.634 4.350 0.000 0.000 0.262 109 E C -1.951 174.748 176.600 0.166 0.000 0.889 109 E CA -0.761 55.729 56.400 0.150 0.000 0.789 109 E CB 1.427 31.159 29.700 0.053 0.000 1.221 109 E HN 0.458 nan 8.360 nan 0.000 0.414 110 Y N 1.216 121.638 120.300 0.203 0.000 2.369 110 Y HA 0.266 4.816 4.550 0.000 0.000 0.337 110 Y C 0.854 176.844 175.900 0.152 0.000 0.961 110 Y CA -0.650 57.583 58.100 0.222 0.000 1.186 110 Y CB 1.702 40.389 38.460 0.378 0.000 1.139 110 Y HN 0.401 nan 8.280 nan 0.000 0.494 111 T N 1.044 115.715 114.554 0.195 0.000 3.231 111 T HA 0.031 4.381 4.350 0.000 0.000 0.292 111 T C 0.919 175.626 174.700 0.012 0.000 1.001 111 T CA -0.073 62.092 62.100 0.107 0.000 0.920 111 T CB 0.072 68.978 68.868 0.064 0.000 1.140 111 T HN 0.549 nan 8.240 nan 0.000 0.525 112 D N 1.282 121.625 120.400 -0.096 0.000 2.097 112 D HA -0.058 4.582 4.640 0.000 0.000 0.195 112 D C 1.200 177.323 176.300 -0.296 0.000 0.989 112 D CA 1.744 55.532 54.000 -0.353 0.000 0.827 112 D CB 0.178 40.492 40.800 -0.811 0.000 0.966 112 D HN 0.535 nan 8.370 nan 0.000 0.456 113 Y N -0.034 120.321 120.300 0.092 0.000 2.569 113 Y HA 0.248 4.798 4.550 0.000 0.000 0.278 113 Y C 1.720 177.649 175.900 0.048 0.000 1.130 113 Y CA -0.292 57.846 58.100 0.062 0.000 1.280 113 Y CB -0.073 38.422 38.460 0.058 0.000 1.379 113 Y HN -0.294 nan 8.280 nan 0.000 0.508 114 E N 0.676 121.043 120.200 0.278 0.000 3.552 114 E HA 0.178 4.528 4.350 0.000 0.000 0.264 114 E C -0.811 175.865 176.600 0.126 0.000 1.170 114 E CA -0.004 56.488 56.400 0.152 0.000 1.313 114 E CB 0.216 29.979 29.700 0.106 0.000 1.522 114 E HN 0.086 nan 8.360 nan 0.000 0.653 115 D N 0.489 120.948 120.400 0.099 0.000 2.861 115 D HA 0.181 4.821 4.640 0.000 0.000 0.357 115 D C -1.030 175.337 176.300 0.112 0.000 1.250 115 D CA -0.298 53.761 54.000 0.099 0.000 0.802 115 D CB 0.055 40.897 40.800 0.069 0.000 1.141 115 D HN -0.025 nan 8.370 nan 0.000 0.489 116 L N 1.156 122.469 121.223 0.150 0.000 2.361 116 L HA 0.572 4.912 4.340 0.000 0.000 0.278 116 L C -0.452 176.593 176.870 0.292 0.000 1.113 116 L CA 0.264 55.205 54.840 0.168 0.000 0.849 116 L CB 0.950 43.067 42.059 0.096 0.000 1.155 116 L HN 0.026 nan 8.230 nan 0.000 0.452 117 S N 5.588 121.459 115.700 0.285 0.000 2.548 117 S HA 0.852 5.322 4.470 0.000 0.000 0.276 117 S C -1.081 173.759 174.600 0.400 0.000 1.129 117 S CA -0.559 57.816 58.200 0.291 0.000 0.931 117 S CB 0.582 63.887 63.200 0.175 0.000 1.068 117 S HN 0.635 nan 8.310 nan 0.000 0.480 118 F N 0.721 120.842 119.950 0.286 0.000 2.645 118 F HA 0.743 5.270 4.527 0.000 0.000 0.310 118 F C -1.093 174.914 175.800 0.344 0.000 1.102 118 F CA -1.073 57.092 58.000 0.275 0.000 0.952 118 F CB 0.555 39.722 39.000 0.279 0.000 1.326 118 F HN 0.284 nan 8.300 nan 0.000 0.456 119 D N 0.905 121.578 120.400 0.455 0.000 2.225 119 D HA 0.431 5.071 4.640 0.000 0.000 0.249 119 D C -0.980 175.677 176.300 0.595 0.000 1.052 119 D CA -0.223 54.017 54.000 0.399 0.000 0.909 119 D CB 1.909 42.857 40.800 0.247 0.000 1.186 119 D HN 0.598 nan 8.370 nan 0.000 0.431 120 S N 1.645 117.698 115.700 0.588 0.000 2.745 120 S HA 0.388 4.858 4.470 0.000 0.000 0.283 120 S C -1.448 173.465 174.600 0.521 0.000 1.170 120 S CA -0.616 57.963 58.200 0.631 0.000 1.119 120 S CB -0.239 63.429 63.200 0.780 0.000 1.035 120 S HN 0.214 nan 8.310 nan 0.000 0.483 121 Y N 2.430 122.918 120.300 0.313 0.000 2.496 121 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 121 Y C 0.598 176.651 175.900 0.254 0.000 1.140 121 Y CA -1.098 57.166 58.100 0.274 0.000 1.166 121 Y CB 1.194 39.749 38.460 0.157 0.000 1.249 121 Y HN 0.589 nan 8.280 nan 0.000 0.479 122 M N 2.911 122.770 119.600 0.431 0.000 2.228 122 M HA 0.277 4.757 4.480 0.000 0.000 0.351 122 M C -0.982 175.469 176.300 0.251 0.000 1.233 122 M CA 0.150 55.642 55.300 0.320 0.000 1.129 122 M CB 0.155 32.940 32.600 0.308 0.000 1.604 122 M HN 0.559 nan 8.290 nan 0.000 0.457 123 I N 8.037 128.725 120.570 0.196 0.000 2.436 123 I HA 0.189 4.359 4.170 0.000 0.000 0.289 123 I C -1.958 174.218 176.117 0.099 0.000 1.083 123 I CA -1.863 59.518 61.300 0.135 0.000 1.372 123 I CB 0.538 38.609 38.000 0.118 0.000 1.408 123 I HN 0.515 nan 8.210 nan 0.000 0.516 124 P HA -0.082 nan 4.420 nan 0.000 0.265 124 P C 0.969 178.276 177.300 0.011 0.000 1.187 124 P CA 0.155 63.265 63.100 0.018 0.000 0.766 124 P CB 0.568 32.270 31.700 0.002 0.000 0.820 125 T N -0.022 114.524 114.554 -0.013 0.000 2.849 125 T HA -0.147 4.203 4.350 0.000 0.000 0.270 125 T C 1.577 176.275 174.700 -0.003 0.000 1.066 125 T CA 1.944 64.042 62.100 -0.003 0.000 1.130 125 T CB -0.760 68.099 68.868 -0.014 0.000 0.864 125 T HN 0.450 nan 8.240 nan 0.000 0.481 126 S N -0.200 115.494 115.700 -0.011 0.000 2.562 126 S HA 0.152 4.622 4.470 0.000 0.000 0.221 126 S C 1.433 176.033 174.600 0.001 0.000 0.975 126 S CA 0.206 58.401 58.200 -0.007 0.000 0.918 126 S CB -0.190 63.002 63.200 -0.014 0.000 0.772 126 S HN 0.732 nan 8.310 nan 0.000 0.531 127 E N 0.573 120.777 120.200 0.007 0.000 2.501 127 E HA 0.327 4.677 4.350 0.000 0.000 0.200 127 E C -0.593 176.021 176.600 0.023 0.000 1.016 127 E CA -0.271 56.136 56.400 0.013 0.000 0.921 127 E CB 0.352 30.061 29.700 0.015 0.000 1.034 127 E HN 0.517 nan 8.360 nan 0.000 0.468 128 L N 1.806 123.043 121.223 0.023 0.000 2.397 128 L HA 0.196 4.536 4.340 0.000 0.000 0.271 128 L C 0.363 177.247 176.870 0.023 0.000 1.148 128 L CA -0.037 54.821 54.840 0.030 0.000 0.825 128 L CB 0.574 42.651 42.059 0.030 0.000 1.117 128 L HN -0.154 nan 8.230 nan 0.000 0.456 129 K N 3.550 123.966 120.400 0.026 0.000 2.174 129 K HA 0.322 4.642 4.320 0.000 0.000 0.275 129 K C -2.309 174.301 176.600 0.017 0.000 1.015 129 K CA -1.771 54.528 56.287 0.020 0.000 0.933 129 K CB 0.571 33.084 32.500 0.022 0.000 1.025 129 K HN 0.244 nan 8.250 nan 0.000 0.463 130 P HA -0.176 nan 4.420 nan 0.000 0.261 130 P C 0.582 177.887 177.300 0.009 0.000 1.158 130 P CA 1.438 64.543 63.100 0.009 0.000 0.758 130 P CB 0.319 32.023 31.700 0.006 0.000 0.763 131 G N 1.774 110.578 108.800 0.007 0.000 2.195 131 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 131 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 131 G C 0.051 174.956 174.900 0.008 0.000 0.984 131 G CA -0.334 44.769 45.100 0.005 0.000 0.633 131 G HN 0.554 nan 8.290 nan 0.000 0.525 132 E N 0.077 120.287 120.200 0.017 0.000 2.313 132 E HA 0.505 4.855 4.350 0.000 0.000 0.272 132 E C 0.395 177.003 176.600 0.014 0.000 1.038 132 E CA -0.641 55.776 56.400 0.030 0.000 0.863 132 E CB 1.077 30.806 29.700 0.048 0.000 1.060 132 E HN 0.298 nan 8.360 nan 0.000 0.402 133 L N 3.979 125.203 121.223 0.001 0.000 2.369 133 L HA 0.150 4.490 4.340 0.000 0.000 0.279 133 L C 1.827 178.703 176.870 0.011 0.000 1.108 133 L CA 0.004 54.822 54.840 -0.038 0.000 0.852 133 L CB 0.165 42.124 42.059 -0.167 0.000 1.169 133 L HN 0.618 nan 8.230 nan 0.000 0.452 134 R N 3.177 123.685 120.500 0.013 0.000 2.317 134 R HA -0.231 4.109 4.340 0.000 0.000 0.222 134 R C 1.252 177.596 176.300 0.074 0.000 1.087 134 R CA 2.226 58.348 56.100 0.037 0.000 0.840 134 R CB -0.278 30.040 30.300 0.029 0.000 0.874 134 R HN 0.613 nan 8.270 nan 0.000 0.418 135 L N 0.863 122.141 121.223 0.093 0.000 2.653 135 L HA 0.118 4.458 4.340 0.000 0.000 0.232 135 L C 1.260 178.233 176.870 0.171 0.000 1.169 135 L CA -0.214 54.722 54.840 0.161 0.000 0.951 135 L CB 0.286 42.472 42.059 0.212 0.000 1.181 135 L HN 0.337 nan 8.230 nan 0.000 0.460 136 L N -1.518 119.791 121.223 0.143 0.000 2.575 136 L HA 0.195 4.535 4.340 0.000 0.000 0.228 136 L C 0.718 177.827 176.870 0.398 0.000 1.075 136 L CA -0.003 54.974 54.840 0.228 0.000 0.867 136 L CB 0.343 42.415 42.059 0.021 0.000 1.097 136 L HN 0.138 nan 8.230 nan 0.000 0.485 137 E N 1.082 121.461 120.200 0.299 0.000 2.338 137 E HA 0.255 4.605 4.350 0.000 0.000 0.272 137 E C -0.634 176.108 176.600 0.237 0.000 1.029 137 E CA 0.003 56.582 56.400 0.298 0.000 0.872 137 E CB 2.623 32.447 29.700 0.207 0.000 1.015 137 E HN -0.225 nan 8.360 nan 0.000 0.417 138 V N 2.911 122.946 119.914 0.201 0.000 2.715 138 V HA 0.018 4.138 4.120 0.000 0.000 0.310 138 V C 0.841 177.048 176.094 0.189 0.000 1.054 138 V CA -0.475 61.958 62.300 0.221 0.000 0.928 138 V CB 1.934 33.890 31.823 0.222 0.000 1.007 138 V HN 0.691 nan 8.190 nan 0.000 0.437 139 D N 3.121 123.653 120.400 0.220 0.000 2.097 139 D HA -0.089 4.551 4.640 0.000 0.000 0.197 139 D C 0.308 176.708 176.300 0.167 0.000 0.984 139 D CA 1.125 55.229 54.000 0.173 0.000 0.826 139 D CB -0.128 40.772 40.800 0.166 0.000 0.973 139 D HN 0.429 nan 8.370 nan 0.000 0.460 140 N N 0.970 119.817 118.700 0.245 0.000 2.564 140 N HA 0.238 4.978 4.740 0.000 0.000 0.248 140 N C -0.434 175.237 175.510 0.269 0.000 0.986 140 N CA -0.409 52.781 53.050 0.234 0.000 0.921 140 N CB 1.562 40.243 38.487 0.322 0.000 1.136 140 N HN 0.151 nan 8.380 nan 0.000 0.509 141 R N -0.130 120.427 120.500 0.096 0.000 2.707 141 R HA 0.244 4.584 4.340 0.000 0.000 0.270 141 R C 0.392 176.700 176.300 0.014 0.000 1.083 141 R CA -0.528 55.574 56.100 0.004 0.000 1.182 141 R CB 0.787 31.014 30.300 -0.122 0.000 1.084 141 R HN 0.264 nan 8.270 nan 0.000 0.528 142 V N 1.822 121.675 119.914 -0.102 0.000 2.320 142 V HA 0.247 4.367 4.120 0.000 0.000 0.265 142 V C -0.195 175.811 176.094 -0.147 0.000 1.048 142 V CA -0.578 61.674 62.300 -0.080 0.000 0.865 142 V CB 1.059 32.587 31.823 -0.491 0.000 1.043 142 V HN 0.393 nan 8.190 nan 0.000 0.474 143 V N 7.815 127.490 119.914 -0.397 0.000 2.583 143 V HA 0.511 4.631 4.120 0.000 0.000 0.287 143 V C 0.268 176.320 176.094 -0.071 0.000 1.051 143 V CA -0.125 61.865 62.300 -0.516 0.000 1.010 143 V CB 1.064 32.060 31.823 -1.379 0.000 0.988 143 V HN 0.855 nan 8.190 nan 0.000 0.478 144 L N 5.947 127.111 121.223 -0.098 0.000 2.465 144 L HA 0.523 4.863 4.340 0.000 0.000 0.257 144 L C -2.706 174.010 176.870 -0.257 0.000 0.988 144 L CA -1.783 52.907 54.840 -0.249 0.000 0.827 144 L CB 3.248 45.232 42.059 -0.125 0.000 1.397 144 L HN 0.393 nan 8.230 nan 0.000 0.410 145 P HA 0.162 nan 4.420 nan 0.000 0.281 145 P C -0.729 176.526 177.300 -0.075 0.000 1.252 145 P CA -0.466 62.541 63.100 -0.155 0.000 0.778 145 P CB 0.933 32.532 31.700 -0.167 0.000 0.895 146 M N 0.646 120.241 119.600 -0.009 0.000 2.113 146 M HA 0.189 4.669 4.480 0.000 0.000 0.288 146 M C 0.481 176.782 176.300 0.002 0.000 1.225 146 M CA 0.250 55.552 55.300 0.003 0.000 1.148 146 M CB -0.415 32.202 32.600 0.027 0.000 1.388 146 M HN 0.348 nan 8.290 nan 0.000 0.469 147 E N -0.812 119.389 120.200 0.001 0.000 2.604 147 E HA -0.196 4.154 4.350 0.000 0.000 0.255 147 E C -1.038 175.561 176.600 -0.001 0.000 1.164 147 E CA 0.845 57.246 56.400 0.002 0.000 0.737 147 E CB -1.287 28.421 29.700 0.014 0.000 1.317 147 E HN 0.593 nan 8.360 nan 0.000 0.417 148 M N -0.225 119.366 119.600 -0.014 0.000 2.457 148 M HA 0.231 4.711 4.480 0.000 0.000 0.300 148 M C -0.044 176.240 176.300 -0.027 0.000 1.141 148 M CA -0.590 54.701 55.300 -0.015 0.000 0.901 148 M CB 2.156 34.744 32.600 -0.019 0.000 1.687 148 M HN -0.246 nan 8.290 nan 0.000 0.449 149 T N 3.986 118.529 114.554 -0.019 0.000 2.738 149 T HA 0.468 4.818 4.350 0.000 0.000 0.293 149 T C -0.028 174.653 174.700 -0.032 0.000 0.913 149 T CA 0.092 62.177 62.100 -0.025 0.000 1.103 149 T CB -0.439 68.418 68.868 -0.018 0.000 0.880 149 T HN 0.360 nan 8.240 nan 0.000 0.526 150 I N 3.179 123.723 120.570 -0.045 0.000 2.460 150 I HA 0.459 4.629 4.170 0.000 0.000 0.298 150 I C 0.516 176.595 176.117 -0.064 0.000 0.989 150 I CA -1.003 60.261 61.300 -0.059 0.000 1.173 150 I CB 1.697 39.651 38.000 -0.076 0.000 1.338 150 I HN 0.358 nan 8.210 nan 0.000 0.456 151 R N 6.962 127.417 120.500 -0.075 0.000 2.255 151 R HA 0.507 4.847 4.340 0.000 0.000 0.326 151 R C -1.183 175.040 176.300 -0.128 0.000 0.986 151 R CA -0.585 55.464 56.100 -0.085 0.000 0.847 151 R CB 0.891 31.146 30.300 -0.075 0.000 1.111 151 R HN 0.545 nan 8.270 nan 0.000 0.452 152 M N 5.844 125.353 119.600 -0.151 0.000 2.300 152 M HA 0.357 4.837 4.480 0.000 0.000 0.348 152 M C -0.794 175.366 176.300 -0.233 0.000 1.151 152 M CA -0.704 54.447 55.300 -0.249 0.000 1.046 152 M CB 1.631 34.024 32.600 -0.344 0.000 1.647 152 M HN 0.568 nan 8.290 nan 0.000 0.451 153 L N 3.530 124.598 121.223 -0.258 0.000 2.325 153 L HA 0.601 4.941 4.340 0.000 0.000 0.281 153 L C -0.680 176.039 176.870 -0.252 0.000 1.004 153 L CA -0.869 53.850 54.840 -0.202 0.000 0.823 153 L CB 1.897 43.866 42.059 -0.151 0.000 1.236 153 L HN 0.344 nan 8.230 nan 0.000 0.415 154 V N 2.092 121.884 119.914 -0.203 0.000 2.547 154 V HA 0.736 4.856 4.120 0.000 0.000 0.299 154 V C 0.024 176.064 176.094 -0.091 0.000 1.040 154 V CA -0.211 61.979 62.300 -0.182 0.000 0.913 154 V CB 1.699 33.450 31.823 -0.121 0.000 0.992 154 V HN 0.866 nan 8.190 nan 0.000 0.449 155 S N 2.324 117.980 115.700 -0.072 0.000 2.724 155 S HA 0.778 5.248 4.470 0.000 0.000 0.278 155 S C -1.088 173.465 174.600 -0.078 0.000 1.190 155 S CA 0.058 58.220 58.200 -0.063 0.000 0.860 155 S CB 1.942 65.088 63.200 -0.090 0.000 1.206 155 S HN 1.090 nan 8.310 nan 0.000 0.507 156 S N -0.505 115.123 115.700 -0.120 0.000 2.579 156 S HA 0.558 5.028 4.470 0.000 0.000 0.272 156 S C -0.744 173.708 174.600 -0.247 0.000 1.141 156 S CA -0.393 57.685 58.200 -0.204 0.000 0.843 156 S CB 1.783 64.943 63.200 -0.065 0.000 1.122 156 S HN 0.709 nan 8.310 nan 0.000 0.468 157 E N 0.401 120.368 120.200 -0.388 0.000 2.498 157 E HA 0.132 4.482 4.350 0.000 0.000 0.203 157 E C -0.326 176.158 176.600 -0.194 0.000 1.013 157 E CA 0.356 56.588 56.400 -0.280 0.000 0.927 157 E CB 0.426 29.941 29.700 -0.308 0.000 1.012 157 E HN 0.741 nan 8.360 nan 0.000 0.482 158 D N -0.956 119.329 120.400 -0.191 0.000 2.906 158 D HA 0.004 4.644 4.640 0.000 0.000 0.162 158 D C 0.757 176.982 176.300 -0.125 0.000 1.360 158 D CA -0.063 53.853 54.000 -0.140 0.000 1.565 158 D CB -0.295 40.410 40.800 -0.159 0.000 1.429 158 D HN -0.063 nan 8.370 nan 0.000 0.185 159 V N -0.605 119.220 119.914 -0.148 0.000 3.513 159 V HA 0.544 4.664 4.120 0.000 0.000 0.297 159 V C 0.466 176.389 176.094 -0.286 0.000 1.058 159 V CA -1.161 61.017 62.300 -0.204 0.000 1.003 159 V CB 0.282 31.968 31.823 -0.228 0.000 1.236 159 V HN 0.313 nan 8.190 nan 0.000 0.436 160 L N 1.506 122.549 121.223 -0.301 0.000 2.436 160 L HA 0.515 4.855 4.340 0.000 0.000 0.265 160 L C 0.290 176.849 176.870 -0.518 0.000 1.168 160 L CA -0.022 54.664 54.840 -0.257 0.000 0.815 160 L CB 0.158 42.127 42.059 -0.149 0.000 1.109 160 L HN 0.745 nan 8.230 nan 0.000 0.462 161 H N 0.006 119.070 119.070 -0.009 0.000 2.966 161 H HA 0.443 4.999 4.556 0.000 0.000 0.330 161 H C -1.278 174.190 175.328 0.233 0.000 1.292 161 H CA -0.669 55.416 56.048 0.061 0.000 1.127 161 H CB 2.290 31.965 29.762 -0.145 0.000 1.863 161 H HN 0.448 nan 8.280 nan 0.000 0.543 162 S N 0.374 116.401 115.700 0.545 0.000 2.619 162 S HA 0.231 4.701 4.470 0.000 0.000 0.280 162 S C -1.787 173.146 174.600 0.555 0.000 1.150 162 S CA -0.650 57.818 58.200 0.447 0.000 0.978 162 S CB 0.708 64.061 63.200 0.256 0.000 1.041 162 S HN 0.473 nan 8.310 nan 0.000 0.485 163 W N 5.426 126.822 121.300 0.160 0.000 2.342 163 W HA 0.678 5.338 4.660 0.000 0.000 0.310 163 W C -0.297 176.143 176.519 -0.132 0.000 1.128 163 W CA -0.052 57.153 57.345 -0.234 0.000 1.322 163 W CB 0.673 29.868 29.460 -0.441 0.000 1.251 163 W HN 0.816 nan 8.180 nan 0.000 0.439 164 A N 4.229 126.764 122.820 -0.476 0.000 2.475 164 A HA 0.823 5.143 4.320 0.000 0.000 0.301 164 A C -1.845 175.418 177.584 -0.534 0.000 1.059 164 A CA -0.759 51.053 52.037 -0.375 0.000 0.710 164 A CB 1.866 20.789 19.000 -0.127 0.000 1.288 164 A HN 0.393 nan 8.150 nan 0.000 0.408 165 V N 3.317 123.002 119.914 -0.382 0.000 2.516 165 V HA 0.239 4.359 4.120 0.000 0.000 0.271 165 V C -2.070 173.931 176.094 -0.155 0.000 0.992 165 V CA -0.870 61.252 62.300 -0.296 0.000 0.857 165 V CB 1.201 32.812 31.823 -0.354 0.000 1.047 165 V HN 0.743 nan 8.190 nan 0.000 0.455 166 P HA -0.231 nan 4.420 nan 0.000 0.216 166 P C 1.878 179.134 177.300 -0.072 0.000 1.167 166 P CA 2.352 65.423 63.100 -0.049 0.000 0.914 166 P CB 0.138 31.841 31.700 0.006 0.000 0.793 167 S N -1.367 114.301 115.700 -0.054 0.000 2.440 167 S HA -0.125 4.345 4.470 0.000 0.000 0.238 167 S C 1.735 176.226 174.600 -0.180 0.000 1.010 167 S CA 1.155 59.299 58.200 -0.093 0.000 0.972 167 S CB -1.327 61.843 63.200 -0.050 0.000 0.774 167 S HN 0.103 nan 8.310 nan 0.000 0.501 168 L N 0.697 121.813 121.223 -0.179 0.000 2.585 168 L HA 0.351 4.691 4.340 0.000 0.000 0.226 168 L C 1.467 178.253 176.870 -0.140 0.000 1.113 168 L CA 0.312 55.043 54.840 -0.182 0.000 0.876 168 L CB -0.139 41.819 42.059 -0.168 0.000 1.072 168 L HN 0.523 nan 8.230 nan 0.000 0.468 169 G N 1.174 109.891 108.800 -0.138 0.000 2.256 169 G HA2 -0.242 3.718 3.960 0.000 0.000 0.272 169 G HA3 -0.242 3.718 3.960 0.000 0.000 0.272 169 G C -0.306 174.543 174.900 -0.085 0.000 1.076 169 G CA -0.078 44.943 45.100 -0.131 0.000 0.882 169 G HN 0.205 nan 8.290 nan 0.000 0.497 170 L N -1.040 120.141 121.223 -0.071 0.000 2.381 170 L HA 0.910 5.250 4.340 0.000 0.000 0.268 170 L C -0.023 176.836 176.870 -0.017 0.000 0.997 170 L CA -1.231 53.598 54.840 -0.019 0.000 0.818 170 L CB 2.661 44.740 42.059 0.034 0.000 1.310 170 L HN 0.185 nan 8.230 nan 0.000 0.416 171 K N 1.118 121.540 120.400 0.036 0.000 2.610 171 K HA 0.453 4.773 4.320 0.000 0.000 0.274 171 K C -1.735 174.918 176.600 0.089 0.000 1.049 171 K CA -0.128 56.192 56.287 0.056 0.000 0.945 171 K CB 1.692 34.210 32.500 0.030 0.000 1.313 171 K HN 0.574 nan 8.250 nan 0.000 0.463 172 T N 3.005 117.647 114.554 0.147 0.000 2.881 172 T HA 0.319 4.669 4.350 0.000 0.000 0.290 172 T C -1.261 173.532 174.700 0.154 0.000 1.000 172 T CA -0.755 61.418 62.100 0.121 0.000 0.978 172 T CB 1.229 70.158 68.868 0.101 0.000 0.997 172 T HN 0.458 nan 8.240 nan 0.000 0.443 173 D N 2.188 122.655 120.400 0.111 0.000 2.372 173 D HA 0.476 5.116 4.640 0.000 0.000 0.243 173 D C -0.089 176.287 176.300 0.127 0.000 1.121 173 D CA -0.147 53.930 54.000 0.128 0.000 0.898 173 D CB 0.852 41.695 40.800 0.072 0.000 1.202 173 D HN 0.638 nan 8.370 nan 0.000 0.428 174 A N 2.531 125.456 122.820 0.175 0.000 2.322 174 A HA 0.524 4.845 4.320 0.000 0.000 0.327 174 A C -0.297 177.326 177.584 0.064 0.000 1.394 174 A CA -0.543 51.585 52.037 0.152 0.000 0.921 174 A CB -0.235 18.953 19.000 0.312 0.000 1.153 174 A HN 0.480 nan 8.150 nan 0.000 0.523 175 I N 3.859 124.437 120.570 0.013 0.000 2.406 175 I HA 0.333 4.503 4.170 0.000 0.000 0.290 175 I C -2.391 173.701 176.117 -0.042 0.000 0.999 175 I CA -2.355 58.933 61.300 -0.020 0.000 1.124 175 I CB 2.390 40.378 38.000 -0.019 0.000 1.289 175 I HN 0.358 nan 8.210 nan 0.000 0.441 176 P HA 0.064 nan 4.420 nan 0.000 0.264 176 P C 0.866 178.133 177.300 -0.055 0.000 1.183 176 P CA 0.683 63.742 63.100 -0.069 0.000 0.763 176 P CB 0.566 32.223 31.700 -0.072 0.000 0.807 177 G N 1.701 110.467 108.800 -0.056 0.000 2.184 177 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 177 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 177 G C 0.261 175.136 174.900 -0.042 0.000 0.975 177 G CA -0.034 45.039 45.100 -0.045 0.000 0.642 177 G HN 0.723 nan 8.290 nan 0.000 0.536 178 R N -0.534 119.939 120.500 -0.044 0.000 2.750 178 R HA 0.731 5.071 4.340 0.000 0.000 0.281 178 R C -0.999 175.273 176.300 -0.046 0.000 0.972 178 R CA -0.995 55.081 56.100 -0.040 0.000 0.912 178 R CB 0.947 31.227 30.300 -0.033 0.000 1.187 178 R HN 0.127 nan 8.270 nan 0.000 0.464 179 L N 4.093 125.288 121.223 -0.047 0.000 2.318 179 L HA 0.395 4.735 4.340 0.000 0.000 0.277 179 L C -0.884 175.954 176.870 -0.054 0.000 1.008 179 L CA -0.821 53.985 54.840 -0.057 0.000 0.846 179 L CB 1.487 43.511 42.059 -0.058 0.000 1.220 179 L HN 0.547 nan 8.230 nan 0.000 0.423 180 N N 3.245 121.912 118.700 -0.054 0.000 2.456 180 N HA 0.240 4.980 4.740 0.000 0.000 0.288 180 N C -0.684 174.787 175.510 -0.065 0.000 1.059 180 N CA -0.264 52.757 53.050 -0.047 0.000 0.946 180 N CB 2.074 40.546 38.487 -0.026 0.000 1.150 180 N HN 0.524 nan 8.380 nan 0.000 0.479 181 Q N 0.850 120.614 119.800 -0.059 0.000 2.282 181 Q HA 0.538 4.878 4.340 0.000 0.000 0.260 181 Q C -0.999 174.968 176.000 -0.056 0.000 0.964 181 Q CA -0.446 55.316 55.803 -0.068 0.000 0.880 181 Q CB 1.285 29.987 28.738 -0.061 0.000 1.286 181 Q HN 0.530 nan 8.270 nan 0.000 0.445 182 T N 1.337 115.854 114.554 -0.061 0.000 2.864 182 T HA 0.473 4.823 4.350 0.000 0.000 0.299 182 T C -1.292 173.384 174.700 -0.041 0.000 1.166 182 T CA -0.363 61.715 62.100 -0.036 0.000 1.007 182 T CB 2.094 70.964 68.868 0.003 0.000 1.219 182 T HN 0.554 nan 8.240 nan 0.000 0.506 183 T N 2.933 117.469 114.554 -0.029 0.000 2.772 183 T HA 0.558 4.908 4.350 0.000 0.000 0.288 183 T C -0.583 174.106 174.700 -0.018 0.000 0.994 183 T CA -0.382 61.700 62.100 -0.031 0.000 0.951 183 T CB 0.482 69.330 68.868 -0.033 0.000 0.933 183 T HN 0.501 nan 8.240 nan 0.000 0.447 184 L N 4.720 125.932 121.223 -0.017 0.000 2.322 184 L HA 0.756 5.096 4.340 0.000 0.000 0.279 184 L C -0.644 176.209 176.870 -0.028 0.000 1.036 184 L CA -0.593 54.244 54.840 -0.005 0.000 0.807 184 L CB 1.065 43.139 42.059 0.025 0.000 1.226 184 L HN 0.492 nan 8.230 nan 0.000 0.433 185 M N 5.067 124.643 119.600 -0.040 0.000 2.400 185 M HA 0.137 4.617 4.480 0.000 0.000 0.192 185 M C -1.312 174.951 176.300 -0.063 0.000 0.977 185 M CA -0.022 55.251 55.300 -0.046 0.000 0.965 185 M CB 1.322 33.898 32.600 -0.041 0.000 2.816 185 M HN 0.606 nan 8.290 nan 0.000 0.413 186 S N 1.210 116.872 115.700 -0.062 0.000 2.562 186 S HA 0.543 5.013 4.470 0.000 0.000 0.275 186 S C 0.948 175.517 174.600 -0.052 0.000 1.281 186 S CA 0.054 58.203 58.200 -0.085 0.000 1.045 186 S CB 0.818 63.977 63.200 -0.068 0.000 0.962 186 S HN 0.683 nan 8.310 nan 0.000 0.503 187 S N 4.283 119.947 115.700 -0.061 0.000 2.575 187 S HA 0.450 4.920 4.470 0.000 0.000 0.237 187 S C 0.316 174.916 174.600 -0.001 0.000 0.975 187 S CA -0.624 57.560 58.200 -0.026 0.000 0.960 187 S CB -0.056 63.127 63.200 -0.028 0.000 0.822 187 S HN 0.686 nan 8.310 nan 0.000 0.472 188 R N 1.061 121.573 120.500 0.020 0.000 2.680 188 R HA 0.494 4.834 4.340 0.000 0.000 0.269 188 R C -3.240 173.141 176.300 0.135 0.000 1.026 188 R CA -1.710 54.434 56.100 0.073 0.000 0.889 188 R CB 1.917 32.279 30.300 0.104 0.000 1.241 188 R HN 0.137 nan 8.270 nan 0.000 0.463 189 P HA 0.496 nan 4.420 nan 0.000 0.279 189 P C -0.292 177.053 177.300 0.074 0.000 1.276 189 P CA -0.102 63.042 63.100 0.074 0.000 0.801 189 P CB 1.476 33.177 31.700 0.003 0.000 1.127 190 G N -1.022 107.736 108.800 -0.071 0.000 2.357 190 G HA2 0.181 4.141 3.960 0.000 0.000 0.289 190 G HA3 0.181 4.141 3.960 0.000 0.000 0.289 190 G C -1.975 172.586 174.900 -0.565 0.000 1.302 190 G CA -0.854 44.054 45.100 -0.319 0.000 0.936 190 G HN 0.468 nan 8.290 nan 0.000 0.513 191 L N 0.078 120.876 121.223 -0.708 0.000 2.307 191 L HA 0.654 4.994 4.340 0.000 0.000 0.284 191 L C -1.135 175.231 176.870 -0.840 0.000 1.023 191 L CA -0.817 53.670 54.840 -0.589 0.000 0.810 191 L CB 1.614 43.523 42.059 -0.249 0.000 1.231 191 L HN 0.520 nan 8.230 nan 0.000 0.423 192 Y N 1.921 122.158 120.300 -0.106 0.000 2.338 192 Y HA 0.479 5.029 4.550 0.000 0.000 0.333 192 Y C -0.442 175.394 175.900 -0.108 0.000 0.968 192 Y CA -0.913 57.179 58.100 -0.014 0.000 1.123 192 Y CB 1.313 39.744 38.460 -0.048 0.000 1.165 192 Y HN 0.294 nan 8.280 nan 0.000 0.452 193 Y N 1.078 121.411 120.300 0.056 0.000 2.403 193 Y HA 0.804 5.354 4.550 0.000 0.000 0.323 193 Y C 0.798 176.654 175.900 -0.072 0.000 1.226 193 Y CA -1.049 57.042 58.100 -0.015 0.000 1.235 193 Y CB 1.788 40.248 38.460 -0.000 0.000 1.248 193 Y HN 0.690 nan 8.280 nan 0.000 0.489 194 G N 0.411 109.225 108.800 0.024 0.000 2.660 194 G HA2 0.653 4.613 3.960 0.000 0.000 0.290 194 G HA3 0.653 4.613 3.960 0.000 0.000 0.290 194 G C -1.935 172.933 174.900 -0.053 0.000 1.432 194 G CA -1.006 44.031 45.100 -0.105 0.000 0.807 194 G HN 0.470 nan 8.290 nan 0.000 0.485 195 Q N -1.096 118.676 119.800 -0.046 0.000 2.456 195 Q HA 0.426 4.766 4.340 0.000 0.000 0.283 195 Q C -0.842 175.232 176.000 0.123 0.000 1.084 195 Q CA -0.808 55.026 55.803 0.052 0.000 0.801 195 Q CB 2.889 31.642 28.738 0.026 0.000 1.434 195 Q HN 0.698 nan 8.270 nan 0.000 0.419 196 C N 1.291 120.756 119.300 0.276 0.000 2.592 196 C HA 0.094 4.554 4.460 0.000 0.000 0.408 196 C C 0.639 175.807 174.990 0.298 0.000 1.436 196 C CA 0.342 59.626 59.018 0.444 0.000 1.595 196 C CB -0.963 27.052 27.740 0.459 0.000 2.487 196 C HN 0.717 nan 8.230 nan 0.000 0.610 197 S N 3.766 119.658 115.700 0.320 0.000 2.481 197 S HA 0.298 4.768 4.470 0.000 0.000 0.243 197 S C -0.457 174.285 174.600 0.238 0.000 1.152 197 S CA -0.045 58.302 58.200 0.244 0.000 1.168 197 S CB -0.365 62.921 63.200 0.144 0.000 0.835 197 S HN 0.865 nan 8.310 nan 0.000 0.474 198 E N 1.293 121.669 120.200 0.294 0.000 2.406 198 E HA 0.265 4.615 4.350 0.000 0.000 0.297 198 E C -0.866 175.623 176.600 -0.186 0.000 0.917 198 E CA -0.390 56.042 56.400 0.053 0.000 0.795 198 E CB 0.827 30.546 29.700 0.032 0.000 1.285 198 E HN 0.281 nan 8.360 nan 0.000 0.400 199 I N 4.641 124.910 120.570 -0.502 0.000 2.826 199 I HA -0.026 4.144 4.170 0.000 0.000 0.295 199 I C 0.402 176.255 176.117 -0.440 0.000 1.213 199 I CA 0.661 61.441 61.300 -0.868 0.000 1.436 199 I CB 0.183 37.888 38.000 -0.491 0.000 1.348 199 I HN 0.868 nan 8.210 nan 0.000 0.570 200 C N 4.589 123.718 119.300 -0.285 0.000 3.596 200 C HA 0.772 5.232 4.460 0.000 0.000 0.268 200 C C 0.438 175.578 174.990 0.250 0.000 1.912 200 C CA 0.017 58.998 59.018 -0.062 0.000 1.721 200 C CB -1.040 26.624 27.740 -0.126 0.000 3.328 200 C HN 1.248 nan 8.230 nan 0.000 0.500 201 G N 1.330 110.253 108.800 0.205 0.000 2.373 201 G HA2 0.118 4.078 3.960 0.000 0.000 0.634 201 G HA3 0.118 4.078 3.960 0.000 0.000 0.634 201 G C 0.456 175.403 174.900 0.079 0.000 1.267 201 G CA -0.017 45.269 45.100 0.310 0.000 1.008 201 G HN 0.597 nan 8.290 nan 0.000 0.497 202 S N -0.187 115.447 115.700 -0.110 0.000 2.413 202 S HA -0.180 4.290 4.470 0.000 0.000 0.237 202 S C 1.375 175.628 174.600 -0.577 0.000 1.044 202 S CA 2.189 60.157 58.200 -0.387 0.000 1.024 202 S CB -0.199 62.739 63.200 -0.436 0.000 0.829 202 S HN 0.640 nan 8.310 nan 0.000 0.475 203 N N -0.104 117.863 118.700 -1.223 0.000 2.467 203 N HA 0.221 4.961 4.740 0.000 0.000 0.278 203 N C 0.655 175.949 175.510 -0.361 0.000 1.306 203 N CA -0.110 52.498 53.050 -0.738 0.000 0.905 203 N CB 0.264 38.324 38.487 -0.712 0.000 1.236 203 N HN 0.382 nan 8.380 nan 0.000 0.509 204 H N -0.149 118.751 119.070 -0.284 0.000 2.422 204 H HA 0.012 4.568 4.556 0.000 0.000 0.298 204 H C 1.106 176.332 175.328 -0.169 0.000 1.098 204 H CA 1.878 57.886 56.048 -0.067 0.000 1.315 204 H CB 0.235 29.966 29.762 -0.052 0.000 1.382 204 H HN 0.072 nan 8.280 nan 0.000 0.523 205 S N -0.546 114.718 115.700 -0.727 0.000 2.562 205 S HA 0.045 4.515 4.470 0.000 0.000 0.221 205 S C -0.146 174.025 174.600 -0.715 0.000 0.975 205 S CA 0.110 57.769 58.200 -0.902 0.000 0.918 205 S CB 0.062 62.551 63.200 -1.185 0.000 0.772 205 S HN 0.321 nan 8.310 nan 0.000 0.531 206 F N 2.232 122.167 119.950 -0.026 0.000 2.798 206 F HA 0.489 5.016 4.527 0.000 0.000 0.333 206 F C 0.257 176.144 175.800 0.144 0.000 1.324 206 F CA -1.088 56.943 58.000 0.053 0.000 1.183 206 F CB -0.400 38.616 39.000 0.026 0.000 1.132 206 F HN 0.080 nan 8.300 nan 0.000 0.521 207 M N 0.392 120.159 119.600 0.279 0.000 3.432 207 M HA 0.452 4.932 4.480 0.000 0.000 0.390 207 M C -3.379 173.197 176.300 0.460 0.000 1.811 207 M CA -1.383 54.116 55.300 0.331 0.000 0.536 207 M CB 1.374 34.097 32.600 0.205 0.000 1.681 207 M HN -0.225 nan 8.290 nan 0.000 0.462 208 P HA 0.497 nan 4.420 nan 0.000 0.275 208 P C -0.771 176.705 177.300 0.292 0.000 1.266 208 P CA -0.076 63.211 63.100 0.311 0.000 0.793 208 P CB 1.452 33.309 31.700 0.261 0.000 1.074 209 I N -0.311 120.303 120.570 0.073 0.000 2.466 209 I HA 0.328 4.498 4.170 0.000 0.000 0.289 209 I C -0.670 175.361 176.117 -0.143 0.000 1.026 209 I CA -0.968 60.283 61.300 -0.081 0.000 1.078 209 I CB 2.292 40.001 38.000 -0.484 0.000 1.249 209 I HN -0.033 nan 8.210 nan 0.000 0.429 210 V N 6.780 126.596 119.914 -0.163 0.000 2.483 210 V HA 0.439 4.559 4.120 0.000 0.000 0.297 210 V C -0.590 175.342 176.094 -0.270 0.000 1.027 210 V CA -0.599 61.468 62.300 -0.388 0.000 0.855 210 V CB 1.964 33.485 31.823 -0.504 0.000 0.995 210 V HN 0.359 nan 8.190 nan 0.000 0.424 211 L N 3.775 124.849 121.223 -0.249 0.000 2.295 211 L HA 0.553 4.893 4.340 0.000 0.000 0.285 211 L C 0.110 176.880 176.870 -0.167 0.000 1.035 211 L CA 0.065 54.828 54.840 -0.129 0.000 0.806 211 L CB 1.491 43.553 42.059 0.006 0.000 1.214 211 L HN 0.765 nan 8.230 nan 0.000 0.426 212 E N 3.679 123.779 120.200 -0.166 0.000 2.145 212 E HA 0.457 4.807 4.350 0.000 0.000 0.262 212 E C -1.537 174.990 176.600 -0.122 0.000 0.883 212 E CA -0.604 55.684 56.400 -0.185 0.000 0.748 212 E CB 0.860 30.419 29.700 -0.235 0.000 1.140 212 E HN 0.447 nan 8.360 nan 0.000 0.417 213 L N 5.728 126.913 121.223 -0.063 0.000 2.280 213 L HA 0.404 4.744 4.340 0.000 0.000 0.287 213 L C -0.369 176.486 176.870 -0.025 0.000 1.023 213 L CA -0.572 54.263 54.840 -0.009 0.000 0.819 213 L CB 1.354 43.468 42.059 0.091 0.000 1.212 213 L HN 0.389 nan 8.230 nan 0.000 0.420 214 V N 1.657 121.563 119.914 -0.014 0.000 3.126 214 V HA 0.782 4.902 4.120 0.000 0.000 0.314 214 V C -2.725 173.415 176.094 0.076 0.000 1.138 214 V CA -2.751 59.546 62.300 -0.005 0.000 1.034 214 V CB 1.901 33.721 31.823 -0.006 0.000 1.075 214 V HN 0.385 nan 8.190 nan 0.000 0.442 215 P HA 0.207 nan 4.420 nan 0.000 0.270 215 P C 1.103 178.558 177.300 0.257 0.000 1.223 215 P CA -0.204 63.003 63.100 0.178 0.000 0.785 215 P CB 0.598 32.432 31.700 0.224 0.000 0.923 216 L N 2.145 123.494 121.223 0.210 0.000 1.978 216 L HA -0.303 4.037 4.340 0.000 0.000 0.218 216 L C 2.332 179.365 176.870 0.272 0.000 1.075 216 L CA 2.315 57.306 54.840 0.252 0.000 0.767 216 L CB -0.589 41.578 42.059 0.179 0.000 0.890 216 L HN 0.489 nan 8.230 nan 0.000 0.434 217 K N -1.193 119.311 120.400 0.172 0.000 2.074 217 K HA -0.274 4.046 4.320 0.000 0.000 0.209 217 K C 1.865 178.466 176.600 0.003 0.000 1.048 217 K CA 2.277 58.587 56.287 0.040 0.000 0.926 217 K CB -0.871 31.590 32.500 -0.066 0.000 0.713 217 K HN 0.320 nan 8.250 nan 0.000 0.444 218 Y N -0.068 120.298 120.300 0.110 0.000 2.373 218 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 218 Y C 2.163 178.169 175.900 0.177 0.000 1.129 218 Y CA 0.881 59.047 58.100 0.111 0.000 1.226 218 Y CB -0.324 38.188 38.460 0.087 0.000 1.000 218 Y HN 0.137 nan 8.280 nan 0.000 0.549 219 F N 1.306 121.395 119.950 0.231 0.000 2.113 219 F HA -0.151 4.376 4.527 0.000 0.000 0.297 219 F C 1.958 177.913 175.800 0.259 0.000 1.103 219 F CA 1.644 59.784 58.000 0.233 0.000 1.248 219 F CB -0.532 38.576 39.000 0.181 0.000 0.999 219 F HN 0.009 nan 8.300 nan 0.000 0.475 220 E N 0.444 120.573 120.200 -0.118 0.000 2.070 220 E HA -0.258 4.092 4.350 0.000 0.000 0.197 220 E C 2.120 178.579 176.600 -0.234 0.000 1.004 220 E CA 1.910 58.155 56.400 -0.258 0.000 0.805 220 E CB -0.217 29.421 29.700 -0.104 0.000 0.744 220 E HN 0.469 nan 8.360 nan 0.000 0.451 221 K N -0.250 120.076 120.400 -0.123 0.000 2.148 221 K HA -0.162 4.158 4.320 0.000 0.000 0.204 221 K C 1.826 178.351 176.600 -0.125 0.000 1.050 221 K CA 1.112 57.328 56.287 -0.119 0.000 0.942 221 K CB -0.191 32.257 32.500 -0.087 0.000 0.724 221 K HN 0.252 nan 8.250 nan 0.000 0.446 222 W N 2.154 123.334 121.300 -0.201 0.000 2.381 222 W HA -0.165 4.495 4.660 0.000 0.000 0.301 222 W C 1.956 178.300 176.519 -0.292 0.000 1.205 222 W CA 1.638 58.864 57.345 -0.198 0.000 1.285 222 W CB -0.243 29.136 29.460 -0.134 0.000 1.133 222 W HN -0.111 nan 8.180 nan 0.000 0.521 223 S N 1.004 116.337 115.700 -0.612 0.000 2.359 223 S HA -0.274 4.196 4.470 0.000 0.000 0.223 223 S C 2.069 176.297 174.600 -0.620 0.000 1.039 223 S CA 1.926 59.642 58.200 -0.807 0.000 1.042 223 S CB -1.328 61.514 63.200 -0.596 0.000 0.915 223 S HN 0.439 nan 8.310 nan 0.000 0.439 224 A N 1.881 124.447 122.820 -0.422 0.000 1.908 224 A HA -0.123 4.197 4.320 0.000 0.000 0.218 224 A C 2.369 179.768 177.584 -0.309 0.000 1.181 224 A CA 2.062 53.918 52.037 -0.301 0.000 0.627 224 A CB -0.985 17.882 19.000 -0.222 0.000 0.818 224 A HN 0.648 nan 8.150 nan 0.000 0.445 225 S N -1.414 114.068 115.700 -0.363 0.000 2.481 225 S HA -0.002 4.468 4.470 0.000 0.000 0.231 225 S C 1.477 175.847 174.600 -0.383 0.000 0.996 225 S CA 1.167 59.178 58.200 -0.314 0.000 0.942 225 S CB -0.261 62.781 63.200 -0.264 0.000 0.768 225 S HN 0.344 nan 8.310 nan 0.000 0.520 226 M N 1.168 120.420 119.600 -0.580 0.000 2.494 226 M HA 0.487 4.967 4.480 0.000 0.000 0.232 226 M C 0.002 176.117 176.300 -0.309 0.000 1.137 226 M CA 0.050 55.022 55.300 -0.547 0.000 1.012 226 M CB -1.113 30.923 32.600 -0.939 0.000 1.567 226 M HN 0.396 nan 8.290 nan 0.000 0.486 227 L N 0.000 121.072 121.223 -0.251 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 227 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502