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_O 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 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 1.171 123.992 122.820 0.003 0.000 2.309 2 A HA 0.774 5.094 4.320 -0.000 0.000 0.298 2 A C -1.233 176.325 177.584 -0.044 0.000 1.165 2 A CA -0.472 51.504 52.037 -0.103 0.000 0.821 2 A CB -0.015 18.895 19.000 -0.150 0.000 1.102 2 A HN 0.881 nan 8.150 nan 0.000 0.500 3 Y N 0.472 120.761 120.300 -0.018 0.000 2.567 3 Y HA 0.742 5.292 4.550 -0.000 0.000 0.333 3 Y C -2.684 173.205 175.900 -0.018 0.000 1.106 3 Y CA -3.591 54.496 58.100 -0.022 0.000 1.157 3 Y CB -0.470 37.983 38.460 -0.012 0.000 1.277 3 Y HN 0.409 nan 8.280 nan 0.000 0.490 4 P HA 0.132 nan 4.420 nan 0.000 0.269 4 P C -0.452 176.886 177.300 0.064 0.000 1.209 4 P CA 0.169 63.300 63.100 0.052 0.000 0.776 4 P CB 0.294 32.030 31.700 0.059 0.000 0.876 5 M N -1.584 118.015 119.600 -0.002 0.000 2.393 5 M HA -0.274 4.206 4.480 -0.000 0.000 0.201 5 M C 0.166 176.453 176.300 -0.022 0.000 0.403 5 M CA 0.827 56.127 55.300 0.000 0.000 0.471 5 M CB -1.325 31.299 32.600 0.040 0.000 1.669 5 M HN 0.516 nan 8.290 nan 0.000 0.864 6 Q N 0.173 119.870 119.800 -0.171 0.000 2.327 6 Q HA 0.264 4.604 4.340 -0.000 0.000 0.254 6 Q C 0.482 176.386 176.000 -0.161 0.000 0.952 6 Q CA -0.293 55.328 55.803 -0.304 0.000 0.884 6 Q CB 0.904 29.179 28.738 -0.772 0.000 1.224 6 Q HN 0.416 nan 8.270 nan 0.000 0.422 7 L N 2.562 123.730 121.223 -0.092 0.000 2.433 7 L HA 0.353 4.693 4.340 -0.000 0.000 0.200 7 L C 0.955 177.758 176.870 -0.111 0.000 1.059 7 L CA 1.367 56.168 54.840 -0.066 0.000 0.835 7 L CB -0.577 41.481 42.059 -0.001 0.000 1.076 7 L HN 0.753 nan 8.230 nan 0.000 0.481 8 G N -2.141 106.607 108.800 -0.087 0.000 2.736 8 G HA2 0.318 4.278 3.960 -0.000 0.000 0.229 8 G HA3 0.318 4.278 3.960 -0.000 0.000 0.229 8 G C -0.809 173.980 174.900 -0.186 0.000 1.380 8 G CA -0.462 44.547 45.100 -0.151 0.000 1.040 8 G HN -0.157 nan 8.290 nan 0.000 0.568 9 F N 0.395 120.305 119.950 -0.068 0.000 2.444 9 F HA 0.260 4.787 4.527 -0.000 0.000 0.331 9 F C 1.410 177.193 175.800 -0.029 0.000 1.167 9 F CA -0.046 57.906 58.000 -0.081 0.000 1.262 9 F CB 0.634 39.573 39.000 -0.102 0.000 1.196 9 F HN 0.250 nan 8.300 nan 0.000 0.583 10 Q N 0.886 120.813 119.800 0.213 0.000 2.421 10 Q HA 0.043 4.383 4.340 -0.000 0.000 0.255 10 Q C -0.749 175.340 176.000 0.147 0.000 1.013 10 Q CA -0.495 55.401 55.803 0.154 0.000 0.895 10 Q CB 0.392 29.198 28.738 0.112 0.000 1.271 10 Q HN 0.447 nan 8.270 nan 0.000 0.460 11 D N 0.713 121.208 120.400 0.159 0.000 2.449 11 D HA 0.121 4.761 4.640 -0.000 0.000 0.236 11 D C -0.621 175.692 176.300 0.022 0.000 1.149 11 D CA 0.263 54.322 54.000 0.097 0.000 0.878 11 D CB 0.558 41.418 40.800 0.101 0.000 1.198 11 D HN 0.546 nan 8.370 nan 0.000 0.446 12 A N 1.903 124.708 122.820 -0.025 0.000 2.404 12 A HA 0.284 4.604 4.320 -0.000 0.000 0.273 12 A C 1.094 178.610 177.584 -0.113 0.000 1.144 12 A CA -0.194 51.787 52.037 -0.092 0.000 0.806 12 A CB 0.234 19.163 19.000 -0.119 0.000 1.080 12 A HN 0.546 nan 8.150 nan 0.000 0.509 13 T N 1.208 115.643 114.554 -0.198 0.000 3.051 13 T HA 0.114 4.464 4.350 -0.000 0.000 0.255 13 T C 0.984 175.550 174.700 -0.223 0.000 1.085 13 T CA 1.011 62.934 62.100 -0.295 0.000 1.109 13 T CB -0.132 68.342 68.868 -0.657 0.000 0.921 13 T HN 0.913 nan 8.240 nan 0.000 0.488 14 S N 0.428 116.020 115.700 -0.180 0.000 2.677 14 S HA 0.516 4.986 4.470 -0.000 0.000 0.304 14 S C -2.560 171.978 174.600 -0.103 0.000 1.108 14 S CA -1.543 56.579 58.200 -0.131 0.000 0.944 14 S CB 2.064 65.187 63.200 -0.128 0.000 1.127 14 S HN -0.226 nan 8.310 nan 0.000 0.511 15 P HA -0.006 nan 4.420 nan 0.000 0.217 15 P C 1.612 178.870 177.300 -0.070 0.000 1.150 15 P CA 0.950 64.016 63.100 -0.058 0.000 0.832 15 P CB -0.236 31.442 31.700 -0.037 0.000 0.787 16 I N -4.474 116.049 120.570 -0.078 0.000 2.439 16 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 16 I C 2.165 178.208 176.117 -0.122 0.000 1.139 16 I CA 1.444 62.692 61.300 -0.086 0.000 1.438 16 I CB -0.890 37.062 38.000 -0.081 0.000 1.085 16 I HN -0.150 nan 8.210 nan 0.000 0.427 17 M N 1.796 121.308 119.600 -0.146 0.000 2.159 17 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 17 M C 2.072 178.240 176.300 -0.220 0.000 1.063 17 M CA 1.774 56.953 55.300 -0.201 0.000 1.110 17 M CB -0.626 31.855 32.600 -0.199 0.000 1.374 17 M HN 0.233 nan 8.290 nan 0.000 0.411 18 E N -0.503 119.582 120.200 -0.191 0.000 2.051 18 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 18 E C 1.967 178.356 176.600 -0.352 0.000 0.991 18 E CA 1.249 57.486 56.400 -0.271 0.000 0.799 18 E CB -0.134 29.468 29.700 -0.163 0.000 0.748 18 E HN 0.501 nan 8.360 nan 0.000 0.449 19 E N 0.695 120.802 120.200 -0.155 0.000 2.058 19 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 19 E C 2.290 178.883 176.600 -0.011 0.000 0.997 19 E CA 0.845 57.220 56.400 -0.041 0.000 0.801 19 E CB -0.246 29.441 29.700 -0.022 0.000 0.746 19 E HN 0.326 nan 8.360 nan 0.000 0.450 20 L N 0.469 121.648 121.223 -0.072 0.000 2.083 20 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 20 L C 2.674 179.546 176.870 0.003 0.000 1.083 20 L CA 0.737 55.566 54.840 -0.019 0.000 0.752 20 L CB -0.474 41.478 42.059 -0.179 0.000 0.899 20 L HN 0.136 nan 8.230 nan 0.000 0.433 21 L N -0.854 120.279 121.223 -0.150 0.000 2.012 21 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 21 L C 2.558 179.517 176.870 0.148 0.000 1.073 21 L CA 1.634 56.450 54.840 -0.039 0.000 0.748 21 L CB -0.687 41.280 42.059 -0.153 0.000 0.891 21 L HN 0.377 nan 8.230 nan 0.000 0.431 22 H N -1.940 117.222 119.070 0.154 0.000 2.357 22 H HA -0.205 4.351 4.556 -0.000 0.000 0.301 22 H C 1.983 177.433 175.328 0.202 0.000 1.082 22 H CA 1.348 57.487 56.048 0.152 0.000 1.342 22 H CB -0.025 29.799 29.762 0.105 0.000 1.389 22 H HN 0.229 nan 8.280 nan 0.000 0.511 23 F N 1.224 121.296 119.950 0.203 0.000 2.171 23 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 23 F C 2.577 178.525 175.800 0.247 0.000 1.090 23 F CA 1.497 59.609 58.000 0.186 0.000 1.293 23 F CB -0.462 38.611 39.000 0.122 0.000 1.013 23 F HN 0.256 nan 8.300 nan 0.000 0.486 24 H N -0.482 118.589 119.070 0.002 0.000 2.428 24 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 24 H C 1.361 176.663 175.328 -0.042 0.000 1.062 24 H CA 1.584 57.590 56.048 -0.069 0.000 1.350 24 H CB -0.116 29.784 29.762 0.229 0.000 1.403 24 H HN 0.233 nan 8.280 nan 0.000 0.533 25 D N -0.227 120.205 120.400 0.054 0.000 2.117 25 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 25 D C 2.116 178.388 176.300 -0.046 0.000 0.982 25 D CA 1.124 55.132 54.000 0.014 0.000 0.828 25 D CB -0.482 40.413 40.800 0.159 0.000 0.967 25 D HN 0.525 nan 8.370 nan 0.000 0.464 26 H N 0.534 119.536 119.070 -0.114 0.000 2.290 26 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 26 H C 1.806 176.998 175.328 -0.227 0.000 1.087 26 H CA 2.544 58.519 56.048 -0.122 0.000 1.291 26 H CB -0.388 29.332 29.762 -0.070 0.000 1.369 26 H HN -0.045 nan 8.280 nan 0.000 0.492 27 T N 0.799 115.078 114.554 -0.458 0.000 2.746 27 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 27 T C 2.041 176.456 174.700 -0.476 0.000 1.039 27 T CA 1.202 62.977 62.100 -0.541 0.000 1.142 27 T CB -0.466 68.032 68.868 -0.618 0.000 0.866 27 T HN 0.181 nan 8.240 nan 0.000 0.444 28 L N 0.975 121.866 121.223 -0.553 0.000 2.131 28 L HA 0.092 4.432 4.340 -0.000 0.000 0.210 28 L C 2.314 178.916 176.870 -0.447 0.000 1.092 28 L CA 1.518 55.990 54.840 -0.612 0.000 0.759 28 L CB -0.629 41.024 42.059 -0.678 0.000 0.903 28 L HN 0.285 nan 8.230 nan 0.000 0.435 29 M N -1.283 118.190 119.600 -0.212 0.000 2.086 29 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 29 M C 2.173 178.436 176.300 -0.063 0.000 1.067 29 M CA 2.009 57.298 55.300 -0.019 0.000 1.116 29 M CB -0.182 32.407 32.600 -0.018 0.000 1.348 29 M HN 0.266 nan 8.290 nan 0.000 0.407 30 I N 0.006 120.461 120.570 -0.190 0.000 2.286 30 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 30 I C 2.426 178.459 176.117 -0.140 0.000 1.115 30 I CA 1.277 62.478 61.300 -0.166 0.000 1.392 30 I CB -0.473 37.386 38.000 -0.234 0.000 1.065 30 I HN 0.392 nan 8.210 nan 0.000 0.418 31 V N -1.055 118.722 119.914 -0.228 0.000 2.809 31 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 31 V C 2.203 178.219 176.094 -0.129 0.000 1.080 31 V CA 1.434 63.605 62.300 -0.215 0.000 1.102 31 V CB -0.623 31.021 31.823 -0.298 0.000 0.705 31 V HN 0.175 nan 8.190 nan 0.000 0.475 32 F N -0.039 119.861 119.950 -0.084 0.000 2.234 32 F HA 0.150 4.677 4.527 0.000 0.000 0.296 32 F C 2.130 177.900 175.800 -0.050 0.000 1.089 32 F CA 1.306 59.270 58.000 -0.060 0.000 1.343 32 F CB -0.517 38.448 39.000 -0.058 0.000 1.040 32 F HN 0.139 nan 8.300 nan 0.000 0.498 33 L N -0.234 121.071 121.223 0.137 0.000 1.961 33 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 33 L C 2.366 179.256 176.870 0.033 0.000 1.072 33 L CA 1.411 56.285 54.840 0.057 0.000 0.749 33 L CB -0.458 41.610 42.059 0.014 0.000 0.889 33 L HN -0.038 nan 8.230 nan 0.000 0.432 34 I N 0.393 120.968 120.570 0.007 0.000 2.151 34 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 34 I C 2.904 179.028 176.117 0.012 0.000 1.080 34 I CA 1.946 63.243 61.300 -0.004 0.000 1.339 34 I CB -1.723 36.260 38.000 -0.028 0.000 1.039 34 I HN 0.470 nan 8.210 nan 0.000 0.409 35 S N 0.589 116.307 115.700 0.030 0.000 2.423 35 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 35 S C 2.072 176.710 174.600 0.063 0.000 1.014 35 S CA 1.141 59.368 58.200 0.044 0.000 0.965 35 S CB -0.636 62.599 63.200 0.058 0.000 0.785 35 S HN 0.582 nan 8.310 nan 0.000 0.495 36 S N 1.513 117.260 115.700 0.078 0.000 2.446 36 S HA 0.104 4.574 4.470 -0.000 0.000 0.225 36 S C 1.771 176.418 174.600 0.078 0.000 1.016 36 S CA 0.537 58.782 58.200 0.075 0.000 0.943 36 S CB -0.663 62.573 63.200 0.060 0.000 0.786 36 S HN 0.381 nan 8.310 nan 0.000 0.508 37 L N 2.055 123.305 121.223 0.045 0.000 2.017 37 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 37 L C 2.481 179.392 176.870 0.069 0.000 1.073 37 L CA 1.566 56.425 54.840 0.031 0.000 0.745 37 L CB -0.833 41.227 42.059 0.002 0.000 0.894 37 L HN 0.225 nan 8.230 nan 0.000 0.432 38 V N -0.470 119.470 119.914 0.043 0.000 2.407 38 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 38 V C 2.472 178.596 176.094 0.050 0.000 1.055 38 V CA 1.717 64.034 62.300 0.029 0.000 1.049 38 V CB -0.569 31.253 31.823 -0.002 0.000 0.662 38 V HN 0.502 nan 8.190 nan 0.000 0.455 39 L N -1.111 120.151 121.223 0.066 0.000 2.109 39 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 39 L C 2.170 179.092 176.870 0.087 0.000 1.086 39 L CA 1.886 56.762 54.840 0.059 0.000 0.760 39 L CB -0.772 41.319 42.059 0.054 0.000 0.910 39 L HN 0.436 nan 8.230 nan 0.000 0.437 40 Y N -0.391 119.907 120.300 -0.003 0.000 2.133 40 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 40 Y C 2.398 178.299 175.900 0.001 0.000 1.134 40 Y CA 1.739 59.839 58.100 -0.001 0.000 1.133 40 Y CB -0.103 38.358 38.460 0.002 0.000 0.987 40 Y HN 0.091 nan 8.280 nan 0.000 0.502 41 I N 0.574 121.320 120.570 0.293 0.000 2.151 41 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 41 I C 2.557 178.715 176.117 0.069 0.000 1.080 41 I CA 1.627 63.034 61.300 0.179 0.000 1.339 41 I CB -1.454 36.614 38.000 0.112 0.000 1.039 41 I HN 0.365 nan 8.210 nan 0.000 0.409 42 I N 0.967 121.560 120.570 0.038 0.000 2.163 42 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 42 I C 2.733 178.835 176.117 -0.024 0.000 1.085 42 I CA 1.979 63.280 61.300 0.002 0.000 1.347 42 I CB -0.299 37.698 38.000 -0.005 0.000 1.044 42 I HN 0.331 nan 8.210 nan 0.000 0.408 43 S N 0.838 116.504 115.700 -0.056 0.000 2.402 43 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 43 S C 1.962 176.491 174.600 -0.119 0.000 1.021 43 S CA 0.658 58.798 58.200 -0.101 0.000 0.974 43 S CB -0.654 62.453 63.200 -0.154 0.000 0.800 43 S HN 0.353 nan 8.310 nan 0.000 0.484 44 L N 1.120 122.268 121.223 -0.125 0.000 2.056 44 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 44 L C 2.399 179.255 176.870 -0.022 0.000 1.078 44 L CA 1.721 56.512 54.840 -0.082 0.000 0.749 44 L CB -0.676 41.389 42.059 0.009 0.000 0.901 44 L HN 0.243 nan 8.230 nan 0.000 0.433 45 M N -1.211 118.387 119.600 -0.005 0.000 2.296 45 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 45 M C 1.795 178.092 176.300 -0.004 0.000 1.064 45 M CA 1.294 56.597 55.300 0.005 0.000 1.109 45 M CB -0.773 31.832 32.600 0.009 0.000 1.396 45 M HN 0.258 nan 8.290 nan 0.000 0.430 46 L N -0.114 121.098 121.223 -0.018 0.000 2.667 46 L HA 0.077 4.417 4.340 -0.000 0.000 0.232 46 L C 0.872 177.729 176.870 -0.023 0.000 1.138 46 L CA 0.139 54.968 54.840 -0.018 0.000 0.921 46 L CB -0.350 41.695 42.059 -0.022 0.000 1.180 46 L HN 0.262 nan 8.230 nan 0.000 0.487 47 T N -4.595 109.943 114.554 -0.027 0.000 3.293 47 T HA 0.193 4.543 4.350 -0.000 0.000 0.276 47 T C 0.247 174.938 174.700 -0.016 0.000 1.003 47 T CA -0.299 61.784 62.100 -0.028 0.000 0.916 47 T CB 0.331 69.169 68.868 -0.049 0.000 1.134 47 T HN -0.001 nan 8.240 nan 0.000 0.530 48 T N 0.402 114.952 114.554 -0.005 0.000 2.933 48 T HA 0.412 4.762 4.350 -0.000 0.000 0.305 48 T C 0.185 174.889 174.700 0.008 0.000 1.092 48 T CA -0.741 61.361 62.100 0.003 0.000 1.008 48 T CB 1.467 70.342 68.868 0.011 0.000 1.102 48 T HN -0.122 nan 8.240 nan 0.000 0.469 49 K N 2.672 123.077 120.400 0.008 0.000 2.400 49 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 49 K C 0.724 177.334 176.600 0.016 0.000 1.033 49 K CA 0.111 56.404 56.287 0.010 0.000 1.021 49 K CB -0.098 32.406 32.500 0.006 0.000 0.808 49 K HN 0.568 nan 8.250 nan 0.000 0.505 50 L N 2.490 123.725 121.223 0.021 0.000 2.453 50 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 50 L C 0.789 177.685 176.870 0.043 0.000 1.182 50 L CA 0.215 55.073 54.840 0.030 0.000 0.858 50 L CB 0.258 42.337 42.059 0.034 0.000 1.120 50 L HN 0.119 nan 8.230 nan 0.000 0.474 51 T N -1.435 113.148 114.554 0.049 0.000 2.930 51 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 51 T C -0.587 174.184 174.700 0.119 0.000 1.052 51 T CA -0.707 61.435 62.100 0.070 0.000 1.017 51 T CB 2.186 71.082 68.868 0.046 0.000 1.137 51 T HN 0.627 nan 8.240 nan 0.000 0.511 52 H N 1.227 120.304 119.070 0.012 0.000 2.826 52 H HA 0.261 4.817 4.556 -0.000 0.000 0.255 52 H C 0.506 175.843 175.328 0.015 0.000 1.427 52 H CA -0.151 55.905 56.048 0.013 0.000 1.521 52 H CB 0.498 30.269 29.762 0.016 0.000 1.934 52 H HN 0.884 nan 8.280 nan 0.000 0.644 53 T N -0.381 114.300 114.554 0.212 0.000 3.100 53 T HA 0.109 4.459 4.350 -0.000 0.000 0.253 53 T C 1.057 175.845 174.700 0.146 0.000 1.118 53 T CA 0.388 62.573 62.100 0.142 0.000 1.058 53 T CB 0.136 69.048 68.868 0.073 0.000 0.953 53 T HN 0.455 nan 8.240 nan 0.000 0.515 54 S N 2.221 118.043 115.700 0.203 0.000 2.655 54 S HA 0.409 4.879 4.470 -0.000 0.000 0.265 54 S C 0.490 175.196 174.600 0.177 0.000 1.240 54 S CA -0.467 57.819 58.200 0.143 0.000 0.986 54 S CB 0.302 63.552 63.200 0.083 0.000 0.985 54 S HN 0.574 nan 8.310 nan 0.000 0.562 55 T N -0.216 114.405 114.554 0.112 0.000 2.946 55 T HA 0.350 4.700 4.350 -0.000 0.000 0.311 55 T C -0.018 174.732 174.700 0.084 0.000 1.063 55 T CA -0.201 61.946 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 0.625 nan 8.240 nan 0.000 0.547 56 M N 1.777 121.388 119.600 0.018 0.000 2.664 56 M HA 0.381 4.861 4.480 -0.000 0.000 0.314 56 M C -0.184 176.111 176.300 -0.009 0.000 1.200 56 M CA -1.058 54.228 55.300 -0.023 0.000 0.916 56 M CB 1.855 34.391 32.600 -0.106 0.000 1.717 56 M HN 0.590 nan 8.290 nan 0.000 0.470 57 D N 0.857 121.246 120.400 -0.018 0.000 2.351 57 D HA 0.341 4.981 4.640 -0.000 0.000 0.251 57 D C 0.295 176.571 176.300 -0.039 0.000 1.137 57 D CA 0.162 54.149 54.000 -0.022 0.000 0.879 57 D CB 1.794 42.578 40.800 -0.026 0.000 1.181 57 D HN 0.703 nan 8.370 nan 0.000 0.448 58 A N 4.410 127.216 122.820 -0.024 0.000 1.840 58 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 58 A C 1.891 179.429 177.584 -0.077 0.000 1.198 58 A CA 0.888 52.912 52.037 -0.022 0.000 0.608 58 A CB -0.331 18.680 19.000 0.017 0.000 0.839 58 A HN 0.566 nan 8.150 nan 0.000 0.443 59 Q N 0.399 120.158 119.800 -0.068 0.000 2.062 59 Q HA -0.278 4.062 4.340 -0.000 0.000 0.209 59 Q C 1.775 177.678 176.000 -0.161 0.000 0.996 59 Q CA 2.232 57.980 55.803 -0.092 0.000 0.859 59 Q CB -0.895 27.809 28.738 -0.057 0.000 0.920 59 Q HN 0.880 nan 8.270 nan 0.000 0.415 60 E N 0.879 120.988 120.200 -0.152 0.000 2.119 60 E HA -0.228 4.122 4.350 -0.000 0.000 0.221 60 E C 1.996 178.434 176.600 -0.270 0.000 1.062 60 E CA 2.349 58.645 56.400 -0.174 0.000 0.894 60 E CB -1.269 28.349 29.700 -0.136 0.000 0.785 60 E HN 0.384 nan 8.360 nan 0.000 0.472 61 V N -1.336 118.325 119.914 -0.422 0.000 3.129 61 V HA 0.022 4.142 4.120 -0.000 0.000 0.259 61 V C 1.851 177.327 176.094 -1.031 0.000 1.116 61 V CA 1.404 63.318 62.300 -0.644 0.000 1.127 61 V CB -0.337 31.015 31.823 -0.785 0.000 0.742 61 V HN 0.128 nan 8.190 nan 0.000 0.474 62 E N 1.733 121.375 120.200 -0.929 0.000 2.204 62 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 62 E C 2.398 178.789 176.600 -0.349 0.000 0.990 62 E CA 1.937 57.832 56.400 -0.842 0.000 0.821 62 E CB -0.264 29.279 29.700 -0.261 0.000 0.750 62 E HN 0.876 nan 8.360 nan 0.000 0.477 63 T N -0.128 114.278 114.554 -0.247 0.000 2.777 63 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 63 T C 2.061 176.720 174.700 -0.067 0.000 1.040 63 T CA 0.708 62.746 62.100 -0.103 0.000 1.141 63 T CB -0.306 68.512 68.868 -0.083 0.000 0.868 63 T HN 0.063 nan 8.240 nan 0.000 0.444 64 I N 0.359 120.856 120.570 -0.122 0.000 2.179 64 I HA -0.055 4.115 4.170 -0.000 0.000 0.242 64 I C 2.215 178.398 176.117 0.110 0.000 1.088 64 I CA 1.594 62.878 61.300 -0.027 0.000 1.357 64 I CB -0.493 37.476 38.000 -0.052 0.000 1.051 64 I HN 0.579 nan 8.210 nan 0.000 0.409 65 W N 0.530 121.828 121.300 -0.004 0.000 3.391 65 W HA 0.201 4.861 4.660 -0.000 0.000 0.275 65 W C 1.131 177.649 176.519 -0.002 0.000 1.318 65 W CA -0.029 57.313 57.345 -0.003 0.000 1.665 65 W CB -1.504 27.954 29.460 -0.004 0.000 1.078 65 W HN -0.187 nan 8.180 nan 0.000 0.732 66 T N 0.155 114.859 114.554 0.249 0.000 3.125 66 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 66 T C 1.741 176.498 174.700 0.096 0.000 0.981 66 T CA 0.320 62.517 62.100 0.162 0.000 1.069 66 T CB 0.089 69.034 68.868 0.128 0.000 1.091 66 T HN -0.093 nan 8.240 nan 0.000 0.460 67 I N 1.764 122.378 120.570 0.073 0.000 2.394 67 I HA 0.012 4.182 4.170 -0.000 0.000 0.251 67 I C 2.176 178.323 176.117 0.050 0.000 1.136 67 I CA 0.981 62.310 61.300 0.048 0.000 1.425 67 I CB -1.088 36.928 38.000 0.028 0.000 1.079 67 I HN 0.185 nan 8.210 nan 0.000 0.425 68 L N 1.495 122.756 121.223 0.064 0.000 2.005 68 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 68 L C -0.373 176.525 176.870 0.047 0.000 1.072 68 L CA 2.286 57.159 54.840 0.054 0.000 0.744 68 L CB -1.790 40.309 42.059 0.067 0.000 0.895 68 L HN 0.076 nan 8.230 nan 0.000 0.433 69 P HA -0.168 nan 4.420 nan 0.000 0.218 69 P C 1.403 178.723 177.300 0.033 0.000 1.148 69 P CA 1.773 64.895 63.100 0.036 0.000 0.822 69 P CB -0.109 31.614 31.700 0.038 0.000 0.784 70 A N -0.921 121.922 122.820 0.039 0.000 1.930 70 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 70 A C 2.181 179.785 177.584 0.034 0.000 1.175 70 A CA 1.314 53.372 52.037 0.035 0.000 0.627 70 A CB -1.471 17.550 19.000 0.035 0.000 0.815 70 A HN 0.120 nan 8.150 nan 0.000 0.443 71 I N -0.457 120.133 120.570 0.033 0.000 2.252 71 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 71 I C 2.213 178.351 176.117 0.035 0.000 1.102 71 I CA 1.141 62.461 61.300 0.033 0.000 1.385 71 I CB -0.249 37.768 38.000 0.030 0.000 1.064 71 I HN 0.290 nan 8.210 nan 0.000 0.414 72 I N 0.535 121.121 120.570 0.027 0.000 2.361 72 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 72 I C 2.369 178.500 176.117 0.023 0.000 1.133 72 I CA 1.332 62.641 61.300 0.016 0.000 1.413 72 I CB -0.190 37.808 38.000 -0.003 0.000 1.073 72 I HN 0.226 nan 8.210 nan 0.000 0.424 73 L N 0.173 121.414 121.223 0.030 0.000 2.093 73 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 73 L C 2.448 179.357 176.870 0.064 0.000 1.085 73 L CA 1.263 56.128 54.840 0.042 0.000 0.755 73 L CB -0.357 41.724 42.059 0.037 0.000 0.904 73 L HN 0.216 nan 8.230 nan 0.000 0.435 74 I N -0.232 120.373 120.570 0.059 0.000 2.394 74 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 74 I C 2.285 178.459 176.117 0.095 0.000 1.136 74 I CA 1.114 62.453 61.300 0.066 0.000 1.425 74 I CB -0.107 37.923 38.000 0.049 0.000 1.079 74 I HN 0.256 nan 8.210 nan 0.000 0.425 75 L N 0.092 121.379 121.223 0.106 0.000 2.217 75 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 75 L C 2.324 179.365 176.870 0.286 0.000 1.107 75 L CA 1.231 56.174 54.840 0.171 0.000 0.783 75 L CB -0.240 41.904 42.059 0.141 0.000 0.919 75 L HN 0.253 nan 8.230 nan 0.000 0.442 76 I N -0.582 120.112 120.570 0.206 0.000 2.494 76 I HA -0.097 4.073 4.170 -0.000 0.000 0.250 76 I C 2.741 179.059 176.117 0.336 0.000 1.112 76 I CA 0.757 62.227 61.300 0.284 0.000 1.438 76 I CB -0.248 37.836 38.000 0.140 0.000 1.111 76 I HN 0.094 nan 8.210 nan 0.000 0.431 77 A N 1.245 124.183 122.820 0.196 0.000 1.902 77 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 77 A C 2.290 179.932 177.584 0.098 0.000 1.181 77 A CA 1.342 53.462 52.037 0.138 0.000 0.623 77 A CB -0.863 18.193 19.000 0.093 0.000 0.818 77 A HN 0.325 nan 8.150 nan 0.000 0.443 78 L N -0.557 120.724 121.223 0.096 0.000 1.971 78 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 78 L C -0.260 176.624 176.870 0.023 0.000 1.072 78 L CA 1.991 56.862 54.840 0.052 0.000 0.758 78 L CB -1.646 40.443 42.059 0.050 0.000 0.889 78 L HN 0.251 nan 8.230 nan 0.000 0.433 79 P HA -0.159 nan 4.420 nan 0.000 0.215 79 P C 1.939 179.081 177.300 -0.265 0.000 1.157 79 P CA 1.538 64.624 63.100 -0.022 0.000 0.863 79 P CB 0.038 31.845 31.700 0.178 0.000 0.787 80 S N -0.953 114.531 115.700 -0.361 0.000 2.365 80 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 80 S C 1.816 176.259 174.600 -0.262 0.000 1.039 80 S CA 1.235 59.068 58.200 -0.613 0.000 1.033 80 S CB -1.033 62.037 63.200 -0.216 0.000 0.887 80 S HN -0.028 nan 8.310 nan 0.000 0.447 81 L N 0.823 122.002 121.223 -0.073 0.000 2.109 81 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 81 L C 2.855 179.797 176.870 0.121 0.000 1.086 81 L CA 1.329 56.209 54.840 0.067 0.000 0.760 81 L CB -0.582 41.544 42.059 0.111 0.000 0.910 81 L HN 0.371 nan 8.230 nan 0.000 0.437 82 R N 1.135 121.642 120.500 0.012 0.000 2.070 82 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 82 R C 2.283 178.587 176.300 0.006 0.000 1.137 82 R CA 1.637 57.746 56.100 0.015 0.000 0.945 82 R CB -0.252 30.031 30.300 -0.028 0.000 0.845 82 R HN 0.264 nan 8.270 nan 0.000 0.430 83 I N 1.043 121.558 120.570 -0.092 0.000 2.286 83 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 83 I C 2.414 178.476 176.117 -0.092 0.000 1.115 83 I CA 0.696 61.928 61.300 -0.113 0.000 1.392 83 I CB -0.283 37.586 38.000 -0.219 0.000 1.065 83 I HN 0.278 nan 8.210 nan 0.000 0.418 84 L N 0.287 121.449 121.223 -0.102 0.000 2.012 84 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 84 L C 2.351 179.113 176.870 -0.180 0.000 1.073 84 L CA 2.068 56.823 54.840 -0.141 0.000 0.748 84 L CB -0.776 41.188 42.059 -0.157 0.000 0.891 84 L HN 0.131 nan 8.230 nan 0.000 0.431 85 Y N -1.364 118.895 120.300 -0.069 0.000 2.373 85 Y HA -0.164 4.386 4.550 -0.000 0.000 0.293 85 Y C 2.559 178.430 175.900 -0.048 0.000 1.129 85 Y CA 1.577 59.647 58.100 -0.051 0.000 1.226 85 Y CB -0.257 38.176 38.460 -0.044 0.000 1.000 85 Y HN 0.235 nan 8.280 nan 0.000 0.549 86 M N -0.823 118.816 119.600 0.064 0.000 2.296 86 M HA -0.219 4.261 4.480 -0.000 0.000 0.265 86 M C 1.688 177.977 176.300 -0.019 0.000 1.064 86 M CA 1.528 56.840 55.300 0.020 0.000 1.109 86 M CB -0.026 32.573 32.600 -0.001 0.000 1.396 86 M HN 0.312 nan 8.290 nan 0.000 0.430 87 M N -0.659 118.910 119.600 -0.051 0.000 2.254 87 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 87 M C 0.055 176.318 176.300 -0.062 0.000 1.066 87 M CA 1.041 56.303 55.300 -0.063 0.000 1.123 87 M CB -0.152 32.399 32.600 -0.082 0.000 1.388 87 M HN 0.024 nan 8.290 nan 0.000 0.425 88 D N 1.199 121.553 120.400 -0.076 0.000 2.738 88 D HA 0.125 4.765 4.640 -0.000 0.000 0.246 88 D C -0.201 176.080 176.300 -0.033 0.000 1.270 88 D CA 0.080 54.039 54.000 -0.068 0.000 0.833 88 D CB -0.052 40.684 40.800 -0.106 0.000 1.040 88 D HN 0.352 nan 8.370 nan 0.000 0.487 89 E N 0.651 120.842 120.200 -0.016 0.000 2.373 89 E HA 0.091 4.441 4.350 -0.000 0.000 0.263 89 E C 0.138 176.737 176.600 -0.002 0.000 1.073 89 E CA -0.689 55.714 56.400 0.006 0.000 0.894 89 E CB 0.862 30.567 29.700 0.008 0.000 1.008 89 E HN -0.082 nan 8.360 nan 0.000 0.420 90 I N 5.012 125.585 120.570 0.005 0.000 2.453 90 I HA -0.041 4.129 4.170 -0.000 0.000 0.300 90 I C 0.048 176.162 176.117 -0.004 0.000 1.159 90 I CA 0.424 61.724 61.300 -0.001 0.000 1.379 90 I CB -1.844 36.158 38.000 0.004 0.000 1.460 90 I HN 0.403 nan 8.210 nan 0.000 0.601 91 N N 5.521 124.215 118.700 -0.010 0.000 2.443 91 N HA 0.303 5.043 4.740 -0.000 0.000 0.295 91 N C -0.672 174.831 175.510 -0.012 0.000 1.076 91 N CA -0.740 52.303 53.050 -0.012 0.000 0.919 91 N CB 1.400 39.876 38.487 -0.018 0.000 1.176 91 N HN 0.334 nan 8.380 nan 0.000 0.487 92 N N 1.436 120.131 118.700 -0.008 0.000 2.609 92 N HA 0.261 5.001 4.740 -0.000 0.000 0.234 92 N C -2.490 173.016 175.510 -0.006 0.000 1.001 92 N CA -1.266 51.781 53.050 -0.006 0.000 0.926 92 N CB 1.292 39.779 38.487 -0.000 0.000 1.130 92 N HN 0.477 nan 8.380 nan 0.000 0.510 93 P HA 0.099 nan 4.420 nan 0.000 0.278 93 P C -0.048 177.250 177.300 -0.003 0.000 1.238 93 P CA -0.309 62.783 63.100 -0.015 0.000 0.794 93 P CB 1.515 33.197 31.700 -0.030 0.000 0.955 94 S N 1.646 117.352 115.700 0.009 0.000 2.524 94 S HA 0.285 4.755 4.470 -0.000 0.000 0.215 94 S C 0.344 174.974 174.600 0.051 0.000 0.986 94 S CA -0.163 58.060 58.200 0.039 0.000 0.911 94 S CB -0.210 63.023 63.200 0.056 0.000 0.805 94 S HN 0.395 nan 8.310 nan 0.000 0.501 95 L N 0.783 122.014 121.223 0.013 0.000 2.505 95 L HA 0.632 4.972 4.340 -0.000 0.000 0.259 95 L C -1.646 175.201 176.870 -0.038 0.000 0.952 95 L CA 0.064 54.912 54.840 0.015 0.000 0.840 95 L CB 2.152 44.239 42.059 0.046 0.000 1.358 95 L HN 0.018 nan 8.230 nan 0.000 0.409 96 T N 3.316 117.837 114.554 -0.055 0.000 2.812 96 T HA 0.768 5.118 4.350 -0.000 0.000 0.282 96 T C -1.109 173.521 174.700 -0.118 0.000 0.990 96 T CA -0.384 61.661 62.100 -0.091 0.000 0.960 96 T CB 1.533 70.347 68.868 -0.090 0.000 0.948 96 T HN 0.362 nan 8.240 nan 0.000 0.438 97 V N 3.632 123.427 119.914 -0.199 0.000 2.823 97 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 97 V C -0.251 175.672 176.094 -0.285 0.000 1.072 97 V CA -1.027 61.076 62.300 -0.329 0.000 0.937 97 V CB 2.343 33.842 31.823 -0.539 0.000 1.013 97 V HN 0.705 nan 8.190 nan 0.000 0.430 98 K N 0.959 121.206 120.400 -0.256 0.000 2.281 98 K HA 0.795 5.115 4.320 -0.000 0.000 0.242 98 K C -0.746 175.676 176.600 -0.298 0.000 0.971 98 K CA -0.560 55.578 56.287 -0.247 0.000 0.834 98 K CB 2.118 34.520 32.500 -0.164 0.000 1.181 98 K HN 0.773 nan 8.250 nan 0.000 0.435 99 T N 1.226 115.549 114.554 -0.384 0.000 2.952 99 T HA 0.517 4.867 4.350 -0.000 0.000 0.305 99 T C -1.486 173.026 174.700 -0.314 0.000 1.064 99 T CA -0.844 60.947 62.100 -0.516 0.000 1.008 99 T CB 0.723 69.081 68.868 -0.850 0.000 1.078 99 T HN 0.305 nan 8.240 nan 0.000 0.459 100 M N 3.744 123.203 119.600 -0.236 0.000 2.190 100 M HA 0.423 4.903 4.480 -0.000 0.000 0.312 100 M C 0.703 176.824 176.300 -0.299 0.000 0.990 100 M CA -0.567 54.597 55.300 -0.227 0.000 0.927 100 M CB 1.088 33.534 32.600 -0.256 0.000 1.571 100 M HN 0.858 nan 8.290 nan 0.000 0.427 101 G N 2.928 111.500 108.800 -0.380 0.000 2.503 101 G HA2 0.511 4.471 3.960 -0.000 0.000 0.257 101 G HA3 0.511 4.471 3.960 -0.000 0.000 0.257 101 G C -0.510 173.665 174.900 -1.208 0.000 1.214 101 G CA -0.102 44.395 45.100 -1.007 0.000 0.839 101 G HN 0.773 nan 8.290 nan 0.000 0.559 102 H N -0.184 118.075 119.070 -1.352 0.000 2.990 102 H HA 0.222 4.778 4.556 -0.000 0.000 0.343 102 H C -0.562 174.102 175.328 -1.106 0.000 1.270 102 H CA -0.649 54.747 56.048 -1.086 0.000 1.118 102 H CB 1.709 30.560 29.762 -1.519 0.000 1.861 102 H HN 0.425 nan 8.280 nan 0.000 0.544 103 Q N 1.611 120.980 119.800 -0.718 0.000 2.489 103 Q HA -0.014 4.326 4.340 -0.000 0.000 0.231 103 Q C -0.514 174.819 176.000 -1.111 0.000 1.273 103 Q CA 0.213 55.311 55.803 -1.175 0.000 0.898 103 Q CB 0.024 27.973 28.738 -1.314 0.000 1.545 103 Q HN 0.447 nan 8.270 nan 0.000 0.538 104 W N 1.393 122.600 121.300 -0.155 0.000 2.574 104 W HA -0.209 4.451 4.660 -0.000 0.000 0.335 104 W C -0.897 175.565 176.519 -0.096 0.000 1.313 104 W CA -0.066 57.239 57.345 -0.068 0.000 0.579 104 W CB -3.153 26.372 29.460 0.108 0.000 2.410 104 W HN 0.679 nan 8.180 nan 0.000 1.100 105 Y N -4.005 116.059 120.300 -0.394 0.000 2.841 105 Y HA 0.601 5.151 4.550 -0.000 0.000 0.373 105 Y C -1.149 174.483 175.900 -0.447 0.000 1.170 105 Y CA -2.756 55.066 58.100 -0.463 0.000 1.196 105 Y CB 0.080 37.945 38.460 -0.992 0.000 1.433 105 Y HN -0.115 nan 8.280 nan 0.000 0.479 106 W N 1.987 123.325 121.300 0.063 0.000 2.627 106 W HA 0.759 5.419 4.660 -0.000 0.000 0.339 106 W C -0.579 175.943 176.519 0.006 0.000 1.058 106 W CA -0.588 56.722 57.345 -0.059 0.000 1.223 106 W CB 2.351 31.810 29.460 -0.001 0.000 1.389 106 W HN 0.717 nan 8.180 nan 0.000 0.541 107 S N 1.242 116.961 115.700 0.032 0.000 2.521 107 S HA 0.687 5.157 4.470 -0.000 0.000 0.295 107 S C -1.461 172.879 174.600 -0.434 0.000 1.098 107 S CA -0.811 57.384 58.200 -0.009 0.000 0.999 107 S CB 1.063 64.377 63.200 0.192 0.000 1.034 107 S HN 0.360 nan 8.310 nan 0.000 0.483 108 Y N 0.545 120.703 120.300 -0.237 0.000 2.487 108 Y HA 0.626 5.176 4.550 -0.000 0.000 0.337 108 Y C 0.349 176.146 175.900 -0.172 0.000 1.076 108 Y CA -0.891 57.031 58.100 -0.296 0.000 1.115 108 Y CB 1.750 39.953 38.460 -0.429 0.000 1.235 108 Y HN 0.701 nan 8.280 nan 0.000 0.468 109 E N 1.725 121.955 120.200 0.051 0.000 2.281 109 E HA 0.285 4.635 4.350 -0.000 0.000 0.266 109 E C -1.971 174.736 176.600 0.179 0.000 0.893 109 E CA -0.769 55.723 56.400 0.155 0.000 0.798 109 E CB 1.496 31.228 29.700 0.054 0.000 1.245 109 E HN 0.447 nan 8.360 nan 0.000 0.410 110 Y N 1.143 121.561 120.300 0.197 0.000 2.369 110 Y HA 0.277 4.827 4.550 -0.000 0.000 0.337 110 Y C 0.824 176.817 175.900 0.154 0.000 0.961 110 Y CA -0.729 57.503 58.100 0.221 0.000 1.186 110 Y CB 1.759 40.449 38.460 0.383 0.000 1.139 110 Y HN 0.397 nan 8.280 nan 0.000 0.494 111 T N 1.047 115.719 114.554 0.196 0.000 3.231 111 T HA 0.038 4.388 4.350 -0.000 0.000 0.292 111 T C 0.868 175.576 174.700 0.013 0.000 1.001 111 T CA -0.088 62.077 62.100 0.109 0.000 0.920 111 T CB 0.077 68.984 68.868 0.066 0.000 1.140 111 T HN 0.537 nan 8.240 nan 0.000 0.525 112 D N 1.242 121.587 120.400 -0.092 0.000 2.097 112 D HA -0.049 4.591 4.640 -0.000 0.000 0.195 112 D C 1.184 177.308 176.300 -0.293 0.000 0.989 112 D CA 1.719 55.511 54.000 -0.346 0.000 0.827 112 D CB 0.189 40.510 40.800 -0.798 0.000 0.966 112 D HN 0.534 nan 8.370 nan 0.000 0.456 113 Y N -0.019 120.337 120.300 0.093 0.000 2.569 113 Y HA 0.244 4.794 4.550 -0.000 0.000 0.278 113 Y C 1.739 177.668 175.900 0.049 0.000 1.130 113 Y CA -0.297 57.841 58.100 0.063 0.000 1.280 113 Y CB -0.070 38.426 38.460 0.060 0.000 1.379 113 Y HN -0.295 nan 8.280 nan 0.000 0.508 114 E N 0.669 121.039 120.200 0.282 0.000 3.751 114 E HA 0.173 4.523 4.350 -0.000 0.000 0.281 114 E C -0.791 175.886 176.600 0.127 0.000 1.086 114 E CA 0.039 56.531 56.400 0.153 0.000 1.579 114 E CB 0.171 29.935 29.700 0.108 0.000 1.666 114 E HN 0.092 nan 8.360 nan 0.000 0.655 115 D N 0.431 120.891 120.400 0.100 0.000 2.945 115 D HA 0.177 4.817 4.640 -0.000 0.000 0.369 115 D C -1.032 175.335 176.300 0.113 0.000 1.294 115 D CA -0.292 53.768 54.000 0.100 0.000 0.778 115 D CB 0.072 40.914 40.800 0.070 0.000 1.188 115 D HN -0.025 nan 8.370 nan 0.000 0.479 116 L N 1.179 122.492 121.223 0.150 0.000 2.361 116 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 116 L C -0.437 176.603 176.870 0.285 0.000 1.113 116 L CA 0.286 55.225 54.840 0.165 0.000 0.849 116 L CB 0.893 43.008 42.059 0.092 0.000 1.155 116 L HN 0.026 nan 8.230 nan 0.000 0.452 117 S N 5.588 121.456 115.700 0.281 0.000 2.548 117 S HA 0.862 5.332 4.470 -0.000 0.000 0.276 117 S C -1.082 173.759 174.600 0.402 0.000 1.129 117 S CA -0.553 57.820 58.200 0.289 0.000 0.931 117 S CB 0.618 63.925 63.200 0.179 0.000 1.068 117 S HN 0.654 nan 8.310 nan 0.000 0.480 118 F N 0.666 120.792 119.950 0.292 0.000 2.668 118 F HA 0.735 5.262 4.527 -0.000 0.000 0.309 118 F C -1.096 174.917 175.800 0.355 0.000 1.117 118 F CA -1.052 57.116 58.000 0.280 0.000 0.951 118 F CB 0.532 39.700 39.000 0.280 0.000 1.323 118 F HN 0.294 nan 8.300 nan 0.000 0.451 119 D N 0.823 121.521 120.400 0.497 0.000 2.253 119 D HA 0.448 5.088 4.640 -0.000 0.000 0.249 119 D C -0.974 175.710 176.300 0.640 0.000 1.049 119 D CA -0.268 53.995 54.000 0.439 0.000 0.929 119 D CB 1.905 42.864 40.800 0.266 0.000 1.176 119 D HN 0.605 nan 8.370 nan 0.000 0.437 120 S N 1.387 117.467 115.700 0.633 0.000 2.745 120 S HA 0.387 4.857 4.470 -0.000 0.000 0.283 120 S C -1.485 173.441 174.600 0.544 0.000 1.170 120 S CA -0.635 57.960 58.200 0.659 0.000 1.119 120 S CB -0.259 63.417 63.200 0.793 0.000 1.035 120 S HN 0.215 nan 8.310 nan 0.000 0.483 121 Y N 2.509 122.996 120.300 0.311 0.000 2.453 121 Y HA 0.483 5.033 4.550 -0.000 0.000 0.326 121 Y C 0.615 176.665 175.900 0.250 0.000 1.186 121 Y CA -1.132 57.129 58.100 0.269 0.000 1.200 121 Y CB 1.169 39.720 38.460 0.151 0.000 1.247 121 Y HN 0.604 nan 8.280 nan 0.000 0.482 122 M N 3.031 122.884 119.600 0.422 0.000 2.219 122 M HA 0.289 4.769 4.480 -0.000 0.000 0.353 122 M C -0.977 175.476 176.300 0.254 0.000 1.304 122 M CA 0.098 55.589 55.300 0.317 0.000 1.115 122 M CB 0.141 32.925 32.600 0.307 0.000 1.664 122 M HN 0.561 nan 8.290 nan 0.000 0.459 123 I N 8.177 128.867 120.570 0.199 0.000 2.436 123 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 123 I C -1.954 174.225 176.117 0.104 0.000 1.083 123 I CA -1.828 59.554 61.300 0.137 0.000 1.372 123 I CB 0.472 38.543 38.000 0.119 0.000 1.408 123 I HN 0.512 nan 8.210 nan 0.000 0.516 124 P HA -0.084 nan 4.420 nan 0.000 0.266 124 P C 0.971 178.280 177.300 0.016 0.000 1.193 124 P CA 0.157 63.271 63.100 0.023 0.000 0.770 124 P CB 0.563 32.266 31.700 0.005 0.000 0.836 125 T N -0.102 114.448 114.554 -0.008 0.000 2.881 125 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 125 T C 1.575 176.274 174.700 -0.001 0.000 1.068 125 T CA 1.927 64.028 62.100 0.001 0.000 1.131 125 T CB -0.771 68.091 68.868 -0.009 0.000 0.871 125 T HN 0.448 nan 8.240 nan 0.000 0.479 126 S N -0.152 115.543 115.700 -0.009 0.000 2.562 126 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 126 S C 1.418 176.018 174.600 0.001 0.000 0.975 126 S CA 0.206 58.402 58.200 -0.007 0.000 0.918 126 S CB -0.198 62.994 63.200 -0.014 0.000 0.772 126 S HN 0.735 nan 8.310 nan 0.000 0.531 127 E N 0.597 120.801 120.200 0.008 0.000 2.501 127 E HA 0.327 4.677 4.350 -0.000 0.000 0.200 127 E C -0.607 176.006 176.600 0.022 0.000 1.016 127 E CA -0.271 56.136 56.400 0.013 0.000 0.921 127 E CB 0.349 30.058 29.700 0.014 0.000 1.034 127 E HN 0.514 nan 8.360 nan 0.000 0.468 128 L N 1.875 123.113 121.223 0.023 0.000 2.380 128 L HA 0.193 4.533 4.340 -0.000 0.000 0.273 128 L C 0.360 177.244 176.870 0.023 0.000 1.138 128 L CA -0.054 54.804 54.840 0.030 0.000 0.832 128 L CB 0.573 42.650 42.059 0.030 0.000 1.124 128 L HN -0.144 nan 8.230 nan 0.000 0.454 129 K N 3.699 124.114 120.400 0.025 0.000 2.174 129 K HA 0.311 4.631 4.320 -0.000 0.000 0.275 129 K C -2.297 174.313 176.600 0.016 0.000 1.015 129 K CA -1.760 54.539 56.287 0.019 0.000 0.933 129 K CB 0.461 32.973 32.500 0.020 0.000 1.025 129 K HN 0.250 nan 8.250 nan 0.000 0.463 130 P HA -0.169 nan 4.420 nan 0.000 0.261 130 P C 0.568 177.873 177.300 0.008 0.000 1.158 130 P CA 1.404 64.509 63.100 0.008 0.000 0.758 130 P CB 0.315 32.019 31.700 0.006 0.000 0.763 131 G N 1.718 110.522 108.800 0.006 0.000 2.175 131 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 131 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 131 G C 0.030 174.934 174.900 0.006 0.000 0.982 131 G CA -0.347 44.755 45.100 0.003 0.000 0.641 131 G HN 0.553 nan 8.290 nan 0.000 0.527 132 E N 0.006 120.215 120.200 0.015 0.000 2.301 132 E HA 0.522 4.872 4.350 -0.000 0.000 0.275 132 E C 0.377 176.985 176.600 0.013 0.000 1.030 132 E CA -0.690 55.727 56.400 0.028 0.000 0.852 132 E CB 1.126 30.855 29.700 0.047 0.000 1.060 132 E HN 0.292 nan 8.360 nan 0.000 0.401 133 L N 3.964 125.187 121.223 -0.000 0.000 2.369 133 L HA 0.167 4.507 4.340 -0.000 0.000 0.279 133 L C 1.804 178.682 176.870 0.013 0.000 1.108 133 L CA -0.013 54.804 54.840 -0.038 0.000 0.852 133 L CB 0.182 42.139 42.059 -0.169 0.000 1.169 133 L HN 0.619 nan 8.230 nan 0.000 0.452 134 R N 3.180 123.689 120.500 0.014 0.000 2.383 134 R HA -0.233 4.107 4.340 -0.000 0.000 0.213 134 R C 1.286 177.633 176.300 0.078 0.000 1.056 134 R CA 2.243 58.367 56.100 0.039 0.000 0.805 134 R CB -0.312 30.007 30.300 0.031 0.000 0.844 134 R HN 0.617 nan 8.270 nan 0.000 0.417 135 L N 0.927 122.209 121.223 0.098 0.000 2.629 135 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 135 L C 1.315 178.290 176.870 0.175 0.000 1.151 135 L CA -0.163 54.777 54.840 0.167 0.000 0.924 135 L CB 0.218 42.405 42.059 0.213 0.000 1.137 135 L HN 0.357 nan 8.230 nan 0.000 0.457 136 L N -1.560 119.752 121.223 0.149 0.000 2.609 136 L HA 0.187 4.527 4.340 -0.000 0.000 0.230 136 L C 0.706 177.822 176.870 0.409 0.000 1.087 136 L CA -0.018 54.967 54.840 0.242 0.000 0.874 136 L CB 0.332 42.417 42.059 0.042 0.000 1.114 136 L HN 0.126 nan 8.230 nan 0.000 0.488 137 E N 1.145 121.528 120.200 0.304 0.000 2.338 137 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 137 E C -0.640 176.099 176.600 0.231 0.000 1.029 137 E CA 0.026 56.602 56.400 0.294 0.000 0.872 137 E CB 2.605 32.428 29.700 0.205 0.000 1.015 137 E HN -0.219 nan 8.360 nan 0.000 0.417 138 V N 2.932 122.963 119.914 0.194 0.000 2.715 138 V HA 0.021 4.141 4.120 -0.000 0.000 0.310 138 V C 0.797 177.001 176.094 0.183 0.000 1.054 138 V CA -0.493 61.937 62.300 0.216 0.000 0.928 138 V CB 1.959 33.912 31.823 0.215 0.000 1.007 138 V HN 0.688 nan 8.190 nan 0.000 0.437 139 D N 3.118 123.646 120.400 0.214 0.000 2.097 139 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 139 D C 0.324 176.715 176.300 0.152 0.000 0.984 139 D CA 1.141 55.239 54.000 0.163 0.000 0.826 139 D CB -0.145 40.748 40.800 0.156 0.000 0.973 139 D HN 0.427 nan 8.370 nan 0.000 0.460 140 N N 0.985 119.821 118.700 0.227 0.000 2.558 140 N HA 0.238 4.978 4.740 -0.000 0.000 0.242 140 N C -0.422 175.237 175.510 0.248 0.000 0.979 140 N CA -0.394 52.779 53.050 0.205 0.000 0.931 140 N CB 1.544 40.195 38.487 0.273 0.000 1.122 140 N HN 0.151 nan 8.380 nan 0.000 0.508 141 R N -0.112 120.436 120.500 0.080 0.000 2.707 141 R HA 0.247 4.587 4.340 -0.000 0.000 0.270 141 R C 0.379 176.688 176.300 0.014 0.000 1.083 141 R CA -0.524 55.572 56.100 -0.007 0.000 1.182 141 R CB 0.805 31.028 30.300 -0.127 0.000 1.084 141 R HN 0.264 nan 8.270 nan 0.000 0.528 142 V N 1.799 121.654 119.914 -0.099 0.000 2.334 142 V HA 0.254 4.374 4.120 -0.000 0.000 0.267 142 V C -0.203 175.814 176.094 -0.128 0.000 1.040 142 V CA -0.584 61.681 62.300 -0.059 0.000 0.866 142 V CB 1.113 32.652 31.823 -0.473 0.000 1.019 142 V HN 0.390 nan 8.190 nan 0.000 0.468 143 V N 7.832 127.524 119.914 -0.371 0.000 2.583 143 V HA 0.511 4.631 4.120 -0.000 0.000 0.287 143 V C 0.257 176.321 176.094 -0.050 0.000 1.051 143 V CA -0.112 61.891 62.300 -0.494 0.000 1.010 143 V CB 1.056 32.055 31.823 -1.373 0.000 0.988 143 V HN 0.858 nan 8.190 nan 0.000 0.478 144 L N 6.040 127.210 121.223 -0.087 0.000 2.466 144 L HA 0.518 4.858 4.340 -0.000 0.000 0.258 144 L C -2.706 174.016 176.870 -0.247 0.000 0.973 144 L CA -1.771 52.917 54.840 -0.253 0.000 0.826 144 L CB 3.235 45.217 42.059 -0.130 0.000 1.372 144 L HN 0.392 nan 8.230 nan 0.000 0.409 145 P HA 0.155 nan 4.420 nan 0.000 0.282 145 P C -0.704 176.556 177.300 -0.067 0.000 1.262 145 P CA -0.455 62.563 63.100 -0.137 0.000 0.773 145 P CB 0.924 32.540 31.700 -0.140 0.000 0.879 146 M N 0.746 120.345 119.600 -0.003 0.000 2.113 146 M HA 0.179 4.659 4.480 -0.000 0.000 0.288 146 M C 0.494 176.798 176.300 0.007 0.000 1.225 146 M CA 0.287 55.592 55.300 0.008 0.000 1.148 146 M CB -0.417 32.202 32.600 0.033 0.000 1.388 146 M HN 0.351 nan 8.290 nan 0.000 0.469 147 E N -0.836 119.367 120.200 0.004 0.000 2.604 147 E HA -0.193 4.157 4.350 -0.000 0.000 0.255 147 E C -1.038 175.563 176.600 0.002 0.000 1.164 147 E CA 0.832 57.235 56.400 0.004 0.000 0.737 147 E CB -1.233 28.477 29.700 0.017 0.000 1.317 147 E HN 0.595 nan 8.360 nan 0.000 0.417 148 M N -0.242 119.351 119.600 -0.012 0.000 2.518 148 M HA 0.234 4.714 4.480 -0.000 0.000 0.300 148 M C -0.034 176.252 176.300 -0.025 0.000 1.175 148 M CA -0.585 54.707 55.300 -0.012 0.000 0.890 148 M CB 2.172 34.763 32.600 -0.015 0.000 1.710 148 M HN -0.244 nan 8.290 nan 0.000 0.453 149 T N 3.878 118.422 114.554 -0.018 0.000 2.738 149 T HA 0.480 4.830 4.350 -0.000 0.000 0.293 149 T C -0.039 174.642 174.700 -0.033 0.000 0.913 149 T CA 0.073 62.158 62.100 -0.025 0.000 1.103 149 T CB -0.378 68.480 68.868 -0.018 0.000 0.880 149 T HN 0.358 nan 8.240 nan 0.000 0.526 150 I N 3.172 123.714 120.570 -0.046 0.000 2.441 150 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 150 I C 0.511 176.588 176.117 -0.067 0.000 0.994 150 I CA -0.994 60.269 61.300 -0.061 0.000 1.144 150 I CB 1.716 39.668 38.000 -0.079 0.000 1.314 150 I HN 0.359 nan 8.210 nan 0.000 0.445 151 R N 6.929 127.382 120.500 -0.078 0.000 2.207 151 R HA 0.492 4.832 4.340 -0.000 0.000 0.334 151 R C -1.146 175.075 176.300 -0.132 0.000 1.013 151 R CA -0.589 55.458 56.100 -0.089 0.000 0.858 151 R CB 0.850 31.102 30.300 -0.079 0.000 1.094 151 R HN 0.532 nan 8.270 nan 0.000 0.457 152 M N 5.833 125.339 119.600 -0.156 0.000 2.300 152 M HA 0.354 4.834 4.480 -0.000 0.000 0.348 152 M C -0.777 175.378 176.300 -0.241 0.000 1.151 152 M CA -0.690 54.457 55.300 -0.255 0.000 1.046 152 M CB 1.584 33.972 32.600 -0.353 0.000 1.647 152 M HN 0.568 nan 8.290 nan 0.000 0.451 153 L N 3.586 124.649 121.223 -0.267 0.000 2.325 153 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 153 L C -0.694 176.016 176.870 -0.266 0.000 1.004 153 L CA -0.874 53.838 54.840 -0.212 0.000 0.823 153 L CB 1.870 43.834 42.059 -0.158 0.000 1.236 153 L HN 0.336 nan 8.230 nan 0.000 0.415 154 V N 2.101 121.883 119.914 -0.220 0.000 2.483 154 V HA 0.724 4.844 4.120 -0.000 0.000 0.295 154 V C 0.026 176.059 176.094 -0.102 0.000 1.035 154 V CA -0.204 61.976 62.300 -0.200 0.000 0.896 154 V CB 1.683 33.420 31.823 -0.142 0.000 0.986 154 V HN 0.865 nan 8.190 nan 0.000 0.447 155 S N 2.484 118.135 115.700 -0.082 0.000 2.703 155 S HA 0.791 5.261 4.470 -0.000 0.000 0.273 155 S C -1.076 173.475 174.600 -0.082 0.000 1.178 155 S CA 0.025 58.183 58.200 -0.071 0.000 0.838 155 S CB 2.004 65.145 63.200 -0.097 0.000 1.178 155 S HN 1.074 nan 8.310 nan 0.000 0.494 156 S N -0.458 115.169 115.700 -0.122 0.000 2.579 156 S HA 0.555 5.025 4.470 -0.000 0.000 0.272 156 S C -0.690 173.766 174.600 -0.241 0.000 1.141 156 S CA -0.399 57.682 58.200 -0.198 0.000 0.843 156 S CB 1.785 64.944 63.200 -0.069 0.000 1.122 156 S HN 0.715 nan 8.310 nan 0.000 0.468 157 E N 0.440 120.415 120.200 -0.374 0.000 2.498 157 E HA 0.130 4.480 4.350 -0.000 0.000 0.203 157 E C -0.310 176.172 176.600 -0.196 0.000 1.013 157 E CA 0.379 56.611 56.400 -0.279 0.000 0.927 157 E CB 0.420 29.929 29.700 -0.318 0.000 1.012 157 E HN 0.750 nan 8.360 nan 0.000 0.482 158 D N -0.909 119.375 120.400 -0.193 0.000 2.988 158 D HA 0.010 4.650 4.640 -0.000 0.000 0.159 158 D C 0.768 176.991 176.300 -0.128 0.000 1.304 158 D CA -0.095 53.819 54.000 -0.143 0.000 1.564 158 D CB -0.333 40.370 40.800 -0.162 0.000 1.421 158 D HN -0.066 nan 8.370 nan 0.000 0.178 159 V N -0.606 119.219 119.914 -0.148 0.000 3.556 159 V HA 0.524 4.644 4.120 -0.000 0.000 0.292 159 V C 0.491 176.404 176.094 -0.301 0.000 1.030 159 V CA -1.135 61.041 62.300 -0.207 0.000 1.009 159 V CB 0.147 31.834 31.823 -0.226 0.000 1.242 159 V HN 0.316 nan 8.190 nan 0.000 0.431 160 L N 1.414 122.444 121.223 -0.322 0.000 2.436 160 L HA 0.525 4.865 4.340 -0.000 0.000 0.265 160 L C 0.272 176.794 176.870 -0.579 0.000 1.168 160 L CA -0.052 54.616 54.840 -0.287 0.000 0.815 160 L CB 0.193 42.150 42.059 -0.170 0.000 1.109 160 L HN 0.741 nan 8.230 nan 0.000 0.462 161 H N -0.024 119.036 119.070 -0.017 0.000 2.966 161 H HA 0.437 4.993 4.556 -0.000 0.000 0.330 161 H C -1.285 174.178 175.328 0.225 0.000 1.292 161 H CA -0.676 55.402 56.048 0.050 0.000 1.127 161 H CB 2.291 31.956 29.762 -0.162 0.000 1.863 161 H HN 0.443 nan 8.280 nan 0.000 0.543 162 S N 0.493 116.512 115.700 0.531 0.000 2.619 162 S HA 0.220 4.690 4.470 -0.000 0.000 0.280 162 S C -1.744 173.199 174.600 0.571 0.000 1.150 162 S CA -0.649 57.821 58.200 0.451 0.000 0.978 162 S CB 0.610 63.963 63.200 0.255 0.000 1.041 162 S HN 0.475 nan 8.310 nan 0.000 0.485 163 W N 5.587 126.994 121.300 0.177 0.000 2.342 163 W HA 0.670 5.330 4.660 0.000 0.000 0.310 163 W C -0.285 176.159 176.519 -0.125 0.000 1.128 163 W CA -0.049 57.160 57.345 -0.228 0.000 1.322 163 W CB 0.638 29.823 29.460 -0.459 0.000 1.251 163 W HN 0.812 nan 8.180 nan 0.000 0.439 164 A N 4.318 126.887 122.820 -0.419 0.000 2.475 164 A HA 0.815 5.135 4.320 -0.000 0.000 0.301 164 A C -1.817 175.457 177.584 -0.517 0.000 1.059 164 A CA -0.757 51.077 52.037 -0.338 0.000 0.710 164 A CB 1.864 20.799 19.000 -0.108 0.000 1.288 164 A HN 0.402 nan 8.150 nan 0.000 0.408 165 V N 3.467 123.156 119.914 -0.375 0.000 2.538 165 V HA 0.233 4.353 4.120 -0.000 0.000 0.265 165 V C -2.053 173.948 176.094 -0.155 0.000 0.977 165 V CA -0.872 61.249 62.300 -0.298 0.000 0.852 165 V CB 1.135 32.738 31.823 -0.366 0.000 1.058 165 V HN 0.743 nan 8.190 nan 0.000 0.462 166 P HA -0.239 nan 4.420 nan 0.000 0.218 166 P C 1.874 179.129 177.300 -0.074 0.000 1.165 166 P CA 2.368 65.438 63.100 -0.051 0.000 0.922 166 P CB 0.128 31.831 31.700 0.005 0.000 0.794 167 S N -1.533 114.135 115.700 -0.054 0.000 2.465 167 S HA -0.114 4.356 4.470 -0.000 0.000 0.241 167 S C 1.710 176.201 174.600 -0.182 0.000 1.000 167 S CA 1.098 59.242 58.200 -0.093 0.000 0.964 167 S CB -1.270 61.901 63.200 -0.048 0.000 0.763 167 S HN 0.103 nan 8.310 nan 0.000 0.512 168 L N 0.613 121.728 121.223 -0.180 0.000 2.616 168 L HA 0.361 4.701 4.340 -0.000 0.000 0.229 168 L C 1.455 178.241 176.870 -0.140 0.000 1.110 168 L CA 0.311 55.042 54.840 -0.183 0.000 0.884 168 L CB -0.056 41.901 42.059 -0.169 0.000 1.115 168 L HN 0.516 nan 8.230 nan 0.000 0.481 169 G N 1.195 109.911 108.800 -0.140 0.000 2.248 169 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 169 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 169 G C -0.300 174.549 174.900 -0.084 0.000 1.082 169 G CA -0.092 44.928 45.100 -0.133 0.000 0.863 169 G HN 0.201 nan 8.290 nan 0.000 0.495 170 L N -0.993 120.189 121.223 -0.068 0.000 2.381 170 L HA 0.902 5.242 4.340 -0.000 0.000 0.268 170 L C -0.009 176.858 176.870 -0.005 0.000 0.997 170 L CA -1.213 53.620 54.840 -0.011 0.000 0.818 170 L CB 2.629 44.718 42.059 0.050 0.000 1.310 170 L HN 0.182 nan 8.230 nan 0.000 0.416 171 K N 1.178 121.606 120.400 0.046 0.000 2.610 171 K HA 0.442 4.762 4.320 -0.000 0.000 0.274 171 K C -1.715 174.941 176.600 0.093 0.000 1.049 171 K CA -0.129 56.198 56.287 0.066 0.000 0.945 171 K CB 1.688 34.210 32.500 0.036 0.000 1.313 171 K HN 0.566 nan 8.250 nan 0.000 0.463 172 T N 3.093 117.739 114.554 0.152 0.000 2.879 172 T HA 0.301 4.651 4.350 -0.000 0.000 0.290 172 T C -1.231 173.559 174.700 0.150 0.000 0.993 172 T CA -0.732 61.439 62.100 0.118 0.000 0.975 172 T CB 1.176 70.100 68.868 0.092 0.000 0.981 172 T HN 0.462 nan 8.240 nan 0.000 0.439 173 D N 2.314 122.778 120.400 0.106 0.000 2.399 173 D HA 0.448 5.088 4.640 -0.000 0.000 0.241 173 D C -0.035 176.335 176.300 0.118 0.000 1.133 173 D CA -0.076 53.996 54.000 0.121 0.000 0.890 173 D CB 0.765 41.604 40.800 0.065 0.000 1.201 173 D HN 0.636 nan 8.370 nan 0.000 0.432 174 A N 2.640 125.560 122.820 0.167 0.000 2.322 174 A HA 0.513 4.833 4.320 -0.000 0.000 0.327 174 A C -0.283 177.331 177.584 0.050 0.000 1.394 174 A CA -0.545 51.578 52.037 0.143 0.000 0.921 174 A CB -0.247 18.936 19.000 0.305 0.000 1.153 174 A HN 0.480 nan 8.150 nan 0.000 0.523 175 I N 3.814 124.385 120.570 0.002 0.000 2.406 175 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 175 I C -2.380 173.707 176.117 -0.049 0.000 0.999 175 I CA -2.337 58.945 61.300 -0.030 0.000 1.124 175 I CB 2.353 40.337 38.000 -0.027 0.000 1.289 175 I HN 0.355 nan 8.210 nan 0.000 0.441 176 P HA 0.059 nan 4.420 nan 0.000 0.262 176 P C 0.852 178.116 177.300 -0.060 0.000 1.182 176 P CA 0.703 63.759 63.100 -0.073 0.000 0.761 176 P CB 0.556 32.211 31.700 -0.076 0.000 0.795 177 G N 1.854 110.618 108.800 -0.060 0.000 2.184 177 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 177 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 177 G C 0.257 175.130 174.900 -0.045 0.000 0.975 177 G CA -0.054 45.016 45.100 -0.049 0.000 0.642 177 G HN 0.714 nan 8.290 nan 0.000 0.536 178 R N -0.498 119.973 120.500 -0.049 0.000 2.686 178 R HA 0.708 5.048 4.340 -0.000 0.000 0.286 178 R C -0.931 175.338 176.300 -0.051 0.000 0.969 178 R CA -1.000 55.073 56.100 -0.044 0.000 0.898 178 R CB 0.911 31.188 30.300 -0.038 0.000 1.183 178 R HN 0.126 nan 8.270 nan 0.000 0.456 179 L N 4.325 125.517 121.223 -0.052 0.000 2.301 179 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 179 L C -0.837 175.998 176.870 -0.060 0.000 1.022 179 L CA -0.794 54.008 54.840 -0.062 0.000 0.854 179 L CB 1.352 43.373 42.059 -0.063 0.000 1.226 179 L HN 0.544 nan 8.230 nan 0.000 0.429 180 N N 3.249 121.912 118.700 -0.061 0.000 2.479 180 N HA 0.211 4.951 4.740 -0.000 0.000 0.285 180 N C -0.595 174.871 175.510 -0.074 0.000 1.075 180 N CA -0.203 52.814 53.050 -0.054 0.000 0.967 180 N CB 1.916 40.383 38.487 -0.034 0.000 1.137 180 N HN 0.519 nan 8.380 nan 0.000 0.472 181 Q N 0.891 120.652 119.800 -0.066 0.000 2.282 181 Q HA 0.527 4.867 4.340 -0.000 0.000 0.260 181 Q C -1.011 174.952 176.000 -0.063 0.000 0.964 181 Q CA -0.450 55.308 55.803 -0.075 0.000 0.880 181 Q CB 1.244 29.943 28.738 -0.066 0.000 1.286 181 Q HN 0.524 nan 8.270 nan 0.000 0.445 182 T N 1.438 115.950 114.554 -0.070 0.000 2.883 182 T HA 0.460 4.810 4.350 -0.000 0.000 0.301 182 T C -1.301 173.370 174.700 -0.048 0.000 1.158 182 T CA -0.364 61.710 62.100 -0.044 0.000 1.007 182 T CB 2.068 70.931 68.868 -0.008 0.000 1.186 182 T HN 0.553 nan 8.240 nan 0.000 0.499 183 T N 3.154 117.688 114.554 -0.033 0.000 2.772 183 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 183 T C -0.522 174.165 174.700 -0.021 0.000 0.994 183 T CA -0.374 61.705 62.100 -0.035 0.000 0.951 183 T CB 0.438 69.285 68.868 -0.036 0.000 0.933 183 T HN 0.500 nan 8.240 nan 0.000 0.447 184 L N 4.682 125.894 121.223 -0.020 0.000 2.325 184 L HA 0.759 5.099 4.340 -0.000 0.000 0.279 184 L C -0.610 176.242 176.870 -0.029 0.000 1.054 184 L CA -0.596 54.240 54.840 -0.005 0.000 0.804 184 L CB 1.080 43.154 42.059 0.025 0.000 1.200 184 L HN 0.495 nan 8.230 nan 0.000 0.436 185 M N 5.070 124.645 119.600 -0.041 0.000 2.400 185 M HA 0.130 4.610 4.480 -0.000 0.000 0.192 185 M C -1.344 174.918 176.300 -0.064 0.000 0.977 185 M CA -0.019 55.253 55.300 -0.046 0.000 0.965 185 M CB 1.300 33.876 32.600 -0.041 0.000 2.816 185 M HN 0.615 nan 8.290 nan 0.000 0.413 186 S N 1.230 116.891 115.700 -0.064 0.000 2.562 186 S HA 0.558 5.028 4.470 -0.000 0.000 0.275 186 S C 0.945 175.514 174.600 -0.053 0.000 1.281 186 S CA 0.088 58.235 58.200 -0.089 0.000 1.045 186 S CB 0.843 63.997 63.200 -0.076 0.000 0.962 186 S HN 0.686 nan 8.310 nan 0.000 0.503 187 S N 4.166 119.829 115.700 -0.062 0.000 2.568 187 S HA 0.448 4.918 4.470 -0.000 0.000 0.232 187 S C 0.319 174.919 174.600 0.001 0.000 0.975 187 S CA -0.623 57.562 58.200 -0.026 0.000 0.949 187 S CB -0.043 63.141 63.200 -0.028 0.000 0.829 187 S HN 0.684 nan 8.310 nan 0.000 0.479 188 R N 1.155 121.667 120.500 0.021 0.000 2.680 188 R HA 0.494 4.834 4.340 -0.000 0.000 0.269 188 R C -3.240 173.146 176.300 0.143 0.000 1.026 188 R CA -1.744 54.402 56.100 0.077 0.000 0.889 188 R CB 2.002 32.366 30.300 0.107 0.000 1.241 188 R HN 0.134 nan 8.270 nan 0.000 0.463 189 P HA 0.481 nan 4.420 nan 0.000 0.278 189 P C -0.291 177.056 177.300 0.078 0.000 1.266 189 P CA -0.076 63.072 63.100 0.080 0.000 0.807 189 P CB 1.502 33.206 31.700 0.007 0.000 1.094 190 G N -0.867 107.894 108.800 -0.066 0.000 2.357 190 G HA2 0.194 4.154 3.960 -0.000 0.000 0.289 190 G HA3 0.194 4.154 3.960 -0.000 0.000 0.289 190 G C -2.004 172.546 174.900 -0.584 0.000 1.302 190 G CA -0.851 44.055 45.100 -0.324 0.000 0.936 190 G HN 0.470 nan 8.290 nan 0.000 0.513 191 L N 0.047 120.819 121.223 -0.752 0.000 2.322 191 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 191 L C -1.168 175.193 176.870 -0.847 0.000 1.014 191 L CA -0.826 53.651 54.840 -0.605 0.000 0.815 191 L CB 1.684 43.600 42.059 -0.239 0.000 1.247 191 L HN 0.530 nan 8.230 nan 0.000 0.421 192 Y N 1.851 122.093 120.300 -0.096 0.000 2.338 192 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 192 Y C -0.472 175.360 175.900 -0.114 0.000 0.968 192 Y CA -0.916 57.179 58.100 -0.008 0.000 1.123 192 Y CB 1.368 39.800 38.460 -0.047 0.000 1.165 192 Y HN 0.292 nan 8.280 nan 0.000 0.452 193 Y N 1.073 121.405 120.300 0.053 0.000 2.403 193 Y HA 0.811 5.361 4.550 -0.000 0.000 0.323 193 Y C 0.791 176.644 175.900 -0.079 0.000 1.226 193 Y CA -1.071 57.017 58.100 -0.021 0.000 1.235 193 Y CB 1.806 40.263 38.460 -0.004 0.000 1.248 193 Y HN 0.694 nan 8.280 nan 0.000 0.489 194 G N 0.391 109.200 108.800 0.016 0.000 2.649 194 G HA2 0.659 4.619 3.960 -0.000 0.000 0.290 194 G HA3 0.659 4.619 3.960 -0.000 0.000 0.290 194 G C -1.920 172.946 174.900 -0.056 0.000 1.426 194 G CA -0.999 44.035 45.100 -0.109 0.000 0.794 194 G HN 0.472 nan 8.290 nan 0.000 0.483 195 Q N -1.192 118.581 119.800 -0.046 0.000 2.501 195 Q HA 0.423 4.763 4.340 -0.000 0.000 0.288 195 Q C -0.903 175.175 176.000 0.131 0.000 1.051 195 Q CA -0.814 55.022 55.803 0.055 0.000 0.788 195 Q CB 2.847 31.602 28.738 0.029 0.000 1.469 195 Q HN 0.700 nan 8.270 nan 0.000 0.416 196 C N 1.291 120.759 119.300 0.281 0.000 2.592 196 C HA 0.108 4.568 4.460 -0.000 0.000 0.408 196 C C 0.633 175.815 174.990 0.319 0.000 1.436 196 C CA 0.301 59.588 59.018 0.449 0.000 1.595 196 C CB -1.026 26.989 27.740 0.458 0.000 2.487 196 C HN 0.709 nan 8.230 nan 0.000 0.610 197 S N 3.775 119.677 115.700 0.336 0.000 2.481 197 S HA 0.287 4.757 4.470 -0.000 0.000 0.243 197 S C -0.424 174.316 174.600 0.233 0.000 1.152 197 S CA -0.043 58.309 58.200 0.253 0.000 1.168 197 S CB -0.372 62.919 63.200 0.151 0.000 0.835 197 S HN 0.868 nan 8.310 nan 0.000 0.474 198 E N 1.261 121.626 120.200 0.275 0.000 2.406 198 E HA 0.267 4.617 4.350 -0.000 0.000 0.297 198 E C -0.894 175.557 176.600 -0.248 0.000 0.917 198 E CA -0.387 56.029 56.400 0.026 0.000 0.795 198 E CB 0.831 30.538 29.700 0.011 0.000 1.285 198 E HN 0.275 nan 8.360 nan 0.000 0.400 199 I N 4.798 125.038 120.570 -0.550 0.000 2.821 199 I HA -0.035 4.135 4.170 -0.000 0.000 0.294 199 I C 0.402 176.251 176.117 -0.447 0.000 1.210 199 I CA 0.623 61.387 61.300 -0.893 0.000 1.430 199 I CB 0.130 37.833 38.000 -0.495 0.000 1.356 199 I HN 0.849 nan 8.210 nan 0.000 0.563 200 C N 4.757 123.891 119.300 -0.278 0.000 3.359 200 C HA 0.786 5.246 4.460 -0.000 0.000 0.258 200 C C 0.493 175.645 174.990 0.270 0.000 1.840 200 C CA 0.013 59.003 59.018 -0.046 0.000 1.746 200 C CB -1.113 26.566 27.740 -0.101 0.000 3.306 200 C HN 1.230 nan 8.230 nan 0.000 0.485 201 G N 1.326 110.260 108.800 0.223 0.000 2.422 201 G HA2 0.081 4.041 3.960 -0.000 0.000 0.607 201 G HA3 0.081 4.041 3.960 -0.000 0.000 0.607 201 G C 0.477 175.447 174.900 0.117 0.000 1.270 201 G CA -0.042 45.254 45.100 0.326 0.000 0.992 201 G HN 0.572 nan 8.290 nan 0.000 0.499 202 S N -0.106 115.552 115.700 -0.070 0.000 2.400 202 S HA -0.185 4.285 4.470 -0.000 0.000 0.234 202 S C 1.409 175.682 174.600 -0.546 0.000 1.049 202 S CA 2.215 60.203 58.200 -0.352 0.000 1.039 202 S CB -0.212 62.731 63.200 -0.428 0.000 0.856 202 S HN 0.646 nan 8.310 nan 0.000 0.465 203 N N -0.013 117.961 118.700 -1.209 0.000 2.458 203 N HA 0.217 4.957 4.740 -0.000 0.000 0.274 203 N C 0.664 175.965 175.510 -0.347 0.000 1.242 203 N CA -0.101 52.513 53.050 -0.728 0.000 0.904 203 N CB 0.240 38.286 38.487 -0.736 0.000 1.206 203 N HN 0.382 nan 8.380 nan 0.000 0.510 204 H N -0.162 118.755 119.070 -0.256 0.000 2.387 204 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 204 H C 1.128 176.359 175.328 -0.163 0.000 1.099 204 H CA 1.864 57.882 56.048 -0.050 0.000 1.315 204 H CB 0.226 29.970 29.762 -0.031 0.000 1.380 204 H HN 0.079 nan 8.280 nan 0.000 0.513 205 S N -0.567 114.680 115.700 -0.755 0.000 2.527 205 S HA 0.037 4.507 4.470 -0.000 0.000 0.222 205 S C -0.115 174.002 174.600 -0.806 0.000 0.985 205 S CA 0.164 57.791 58.200 -0.955 0.000 0.921 205 S CB 0.057 62.505 63.200 -1.255 0.000 0.772 205 S HN 0.327 nan 8.310 nan 0.000 0.529 206 F N 2.203 122.134 119.950 -0.031 0.000 2.664 206 F HA 0.492 5.019 4.527 -0.000 0.000 0.322 206 F C 0.251 176.133 175.800 0.136 0.000 1.324 206 F CA -1.044 56.984 58.000 0.047 0.000 1.154 206 F CB -0.380 38.632 39.000 0.019 0.000 1.236 206 F HN 0.075 nan 8.300 nan 0.000 0.532 207 M N 0.347 120.109 119.600 0.269 0.000 3.432 207 M HA 0.437 4.917 4.480 -0.000 0.000 0.390 207 M C -3.375 173.201 176.300 0.459 0.000 1.811 207 M CA -1.348 54.149 55.300 0.327 0.000 0.536 207 M CB 1.294 34.016 32.600 0.203 0.000 1.681 207 M HN -0.222 nan 8.290 nan 0.000 0.462 208 P HA 0.478 nan 4.420 nan 0.000 0.275 208 P C -0.747 176.723 177.300 0.284 0.000 1.266 208 P CA -0.049 63.234 63.100 0.306 0.000 0.793 208 P CB 1.472 33.326 31.700 0.257 0.000 1.074 209 I N -0.377 120.230 120.570 0.062 0.000 2.533 209 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 209 I C -0.651 175.366 176.117 -0.166 0.000 1.056 209 I CA -1.004 60.238 61.300 -0.098 0.000 1.057 209 I CB 2.345 40.034 38.000 -0.517 0.000 1.240 209 I HN -0.025 nan 8.210 nan 0.000 0.423 210 V N 6.695 126.496 119.914 -0.189 0.000 2.577 210 V HA 0.441 4.561 4.120 -0.000 0.000 0.303 210 V C -0.642 175.281 176.094 -0.286 0.000 1.042 210 V CA -0.588 61.466 62.300 -0.411 0.000 0.872 210 V CB 2.003 33.512 31.823 -0.523 0.000 0.998 210 V HN 0.358 nan 8.190 nan 0.000 0.423 211 L N 3.750 124.817 121.223 -0.260 0.000 2.307 211 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 211 L C 0.085 176.859 176.870 -0.159 0.000 1.023 211 L CA 0.053 54.815 54.840 -0.129 0.000 0.810 211 L CB 1.523 43.586 42.059 0.006 0.000 1.231 211 L HN 0.765 nan 8.230 nan 0.000 0.423 212 E N 3.678 123.784 120.200 -0.157 0.000 2.114 212 E HA 0.476 4.826 4.350 -0.000 0.000 0.266 212 E C -1.555 174.979 176.600 -0.110 0.000 0.896 212 E CA -0.621 55.674 56.400 -0.175 0.000 0.750 212 E CB 0.887 30.451 29.700 -0.226 0.000 1.121 212 E HN 0.441 nan 8.360 nan 0.000 0.413 213 L N 5.639 126.830 121.223 -0.053 0.000 2.280 213 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 213 L C -0.411 176.450 176.870 -0.015 0.000 1.023 213 L CA -0.600 54.240 54.840 0.001 0.000 0.819 213 L CB 1.424 43.542 42.059 0.099 0.000 1.212 213 L HN 0.391 nan 8.230 nan 0.000 0.420 214 V N 1.603 121.516 119.914 -0.002 0.000 3.141 214 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 214 V C -2.732 173.414 176.094 0.087 0.000 1.157 214 V CA -2.728 59.576 62.300 0.008 0.000 1.041 214 V CB 1.932 33.762 31.823 0.012 0.000 1.071 214 V HN 0.392 nan 8.190 nan 0.000 0.441 215 P HA 0.185 nan 4.420 nan 0.000 0.271 215 P C 1.108 178.563 177.300 0.259 0.000 1.233 215 P CA -0.159 63.050 63.100 0.181 0.000 0.789 215 P CB 0.565 32.401 31.700 0.226 0.000 0.951 216 L N 1.921 123.273 121.223 0.214 0.000 1.978 216 L HA -0.294 4.046 4.340 -0.000 0.000 0.218 216 L C 2.354 179.387 176.870 0.271 0.000 1.075 216 L CA 2.299 57.292 54.840 0.255 0.000 0.767 216 L CB -0.613 41.555 42.059 0.182 0.000 0.890 216 L HN 0.485 nan 8.230 nan 0.000 0.434 217 K N -1.156 119.346 120.400 0.171 0.000 2.089 217 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 217 K C 1.859 178.453 176.600 -0.010 0.000 1.048 217 K CA 2.292 58.600 56.287 0.037 0.000 0.926 217 K CB -0.872 31.590 32.500 -0.064 0.000 0.714 217 K HN 0.317 nan 8.250 nan 0.000 0.448 218 Y N -0.136 120.231 120.300 0.111 0.000 2.373 218 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 218 Y C 2.148 178.154 175.900 0.176 0.000 1.129 218 Y CA 0.841 59.008 58.100 0.112 0.000 1.226 218 Y CB -0.305 38.208 38.460 0.088 0.000 1.000 218 Y HN 0.135 nan 8.280 nan 0.000 0.549 219 F N 1.278 121.366 119.950 0.229 0.000 2.113 219 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 219 F C 1.967 177.926 175.800 0.264 0.000 1.103 219 F CA 1.615 59.757 58.000 0.236 0.000 1.248 219 F CB -0.553 38.560 39.000 0.188 0.000 0.999 219 F HN 0.007 nan 8.300 nan 0.000 0.475 220 E N 0.470 120.595 120.200 -0.126 0.000 2.049 220 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 220 E C 2.123 178.581 176.600 -0.237 0.000 1.007 220 E CA 1.960 58.204 56.400 -0.259 0.000 0.809 220 E CB -0.233 29.404 29.700 -0.106 0.000 0.749 220 E HN 0.465 nan 8.360 nan 0.000 0.450 221 K N -0.232 120.092 120.400 -0.127 0.000 2.148 221 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 221 K C 1.835 178.363 176.600 -0.121 0.000 1.050 221 K CA 1.144 57.359 56.287 -0.121 0.000 0.942 221 K CB -0.207 32.238 32.500 -0.092 0.000 0.724 221 K HN 0.264 nan 8.250 nan 0.000 0.446 222 W N 2.153 123.329 121.300 -0.207 0.000 2.381 222 W HA -0.157 4.503 4.660 0.000 0.000 0.301 222 W C 1.951 178.297 176.519 -0.287 0.000 1.205 222 W CA 1.540 58.766 57.345 -0.198 0.000 1.285 222 W CB -0.214 29.165 29.460 -0.136 0.000 1.133 222 W HN -0.114 nan 8.180 nan 0.000 0.521 223 S N 0.970 116.312 115.700 -0.596 0.000 2.353 223 S HA -0.265 4.205 4.470 -0.000 0.000 0.222 223 S C 2.084 176.312 174.600 -0.621 0.000 1.035 223 S CA 1.976 59.701 58.200 -0.791 0.000 1.025 223 S CB -1.327 61.526 63.200 -0.578 0.000 0.902 223 S HN 0.429 nan 8.310 nan 0.000 0.440 224 A N 1.821 124.390 122.820 -0.419 0.000 1.908 224 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 224 A C 2.363 179.764 177.584 -0.304 0.000 1.181 224 A CA 2.129 53.986 52.037 -0.299 0.000 0.627 224 A CB -0.989 17.879 19.000 -0.221 0.000 0.818 224 A HN 0.648 nan 8.150 nan 0.000 0.445 225 S N -1.445 114.042 115.700 -0.355 0.000 2.481 225 S HA -0.000 4.470 4.470 -0.000 0.000 0.231 225 S C 1.495 175.869 174.600 -0.378 0.000 0.996 225 S CA 1.173 59.189 58.200 -0.306 0.000 0.942 225 S CB -0.261 62.787 63.200 -0.253 0.000 0.768 225 S HN 0.345 nan 8.310 nan 0.000 0.520 226 M N 1.209 120.460 119.600 -0.582 0.000 2.563 226 M HA 0.481 4.961 4.480 -0.000 0.000 0.231 226 M C 0.023 176.136 176.300 -0.311 0.000 1.136 226 M CA 0.065 55.035 55.300 -0.551 0.000 1.026 226 M CB -1.150 30.878 32.600 -0.954 0.000 1.597 226 M HN 0.400 nan 8.290 nan 0.000 0.495 227 L N 0.000 121.071 121.223 -0.253 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 227 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502