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 1oco_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 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.354 55.300 0.091 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.118 0.000 1.302 2 A N 1.366 124.209 122.820 0.040 0.000 2.312 2 A HA 0.861 5.181 4.320 0.000 0.000 0.326 2 A C -1.356 176.248 177.584 0.033 0.000 1.172 2 A CA -0.556 51.472 52.037 -0.014 0.000 0.821 2 A CB 0.343 19.268 19.000 -0.124 0.000 1.166 2 A HN 0.926 nan 8.150 nan 0.000 0.493 3 Y N 0.054 120.339 120.300 -0.025 0.000 2.534 3 Y HA 0.721 5.271 4.550 0.000 0.000 0.329 3 Y C -2.699 173.188 175.900 -0.022 0.000 1.154 3 Y CA -3.813 54.271 58.100 -0.027 0.000 1.192 3 Y CB -0.659 37.791 38.460 -0.016 0.000 1.275 3 Y HN 0.395 nan 8.280 nan 0.000 0.491 4 P HA 0.049 nan 4.420 nan 0.000 0.265 4 P C -0.106 177.209 177.300 0.026 0.000 1.193 4 P CA 0.242 63.361 63.100 0.031 0.000 0.765 4 P CB 0.296 32.027 31.700 0.052 0.000 0.823 5 M N -0.241 119.340 119.600 -0.031 0.000 2.427 5 M HA -0.270 4.210 4.480 0.000 0.000 0.204 5 M C -0.288 175.974 176.300 -0.064 0.000 0.413 5 M CA 0.659 55.942 55.300 -0.028 0.000 0.507 5 M CB -0.752 31.858 32.600 0.017 0.000 1.823 5 M HN 0.496 nan 8.290 nan 0.000 0.859 6 Q N 0.057 119.737 119.800 -0.201 0.000 2.299 6 Q HA 0.345 4.685 4.340 0.000 0.000 0.246 6 Q C 0.232 176.127 176.000 -0.175 0.000 0.935 6 Q CA -0.528 55.082 55.803 -0.322 0.000 0.887 6 Q CB 0.928 29.235 28.738 -0.718 0.000 1.223 6 Q HN 0.578 nan 8.270 nan 0.000 0.439 7 L N 1.919 123.071 121.223 -0.117 0.000 2.519 7 L HA 0.383 4.723 4.340 0.000 0.000 0.194 7 L C 0.935 177.733 176.870 -0.119 0.000 1.072 7 L CA 1.305 56.097 54.840 -0.081 0.000 0.845 7 L CB -0.680 41.369 42.059 -0.017 0.000 1.138 7 L HN 0.751 nan 8.230 nan 0.000 0.487 8 G N -2.033 106.712 108.800 -0.092 0.000 2.702 8 G HA2 0.337 4.298 3.960 0.000 0.000 0.254 8 G HA3 0.337 4.298 3.960 0.000 0.000 0.254 8 G C -0.802 174.010 174.900 -0.147 0.000 1.380 8 G CA -0.480 44.531 45.100 -0.148 0.000 1.042 8 G HN -0.165 nan 8.290 nan 0.000 0.557 9 F N 0.580 120.490 119.950 -0.065 0.000 2.545 9 F HA 0.191 4.718 4.527 0.000 0.000 0.348 9 F C 1.504 177.295 175.800 -0.014 0.000 1.163 9 F CA 0.059 58.016 58.000 -0.071 0.000 1.331 9 F CB 0.466 39.415 39.000 -0.086 0.000 1.138 9 F HN 0.259 nan 8.300 nan 0.000 0.602 10 Q N 0.915 120.839 119.800 0.207 0.000 2.454 10 Q HA 0.070 4.410 4.340 0.000 0.000 0.247 10 Q C -0.822 175.274 176.000 0.160 0.000 1.028 10 Q CA -0.550 55.357 55.803 0.174 0.000 0.910 10 Q CB 0.353 29.170 28.738 0.132 0.000 1.276 10 Q HN 0.446 nan 8.270 nan 0.000 0.489 11 D N 0.873 121.376 120.400 0.171 0.000 2.455 11 D HA 0.150 4.790 4.640 0.000 0.000 0.241 11 D C -0.538 175.785 176.300 0.038 0.000 1.138 11 D CA 0.205 54.268 54.000 0.104 0.000 0.877 11 D CB 0.544 41.402 40.800 0.097 0.000 1.187 11 D HN 0.550 nan 8.370 nan 0.000 0.451 12 A N 2.441 125.255 122.820 -0.011 0.000 2.515 12 A HA 0.163 4.483 4.320 0.000 0.000 0.263 12 A C 1.184 178.714 177.584 -0.090 0.000 1.096 12 A CA 0.040 52.032 52.037 -0.074 0.000 0.769 12 A CB -0.004 18.935 19.000 -0.102 0.000 1.040 12 A HN 0.573 nan 8.150 nan 0.000 0.505 13 T N 1.337 115.793 114.554 -0.164 0.000 3.057 13 T HA 0.133 4.483 4.350 0.000 0.000 0.254 13 T C 0.988 175.557 174.700 -0.218 0.000 1.094 13 T CA 1.011 62.955 62.100 -0.260 0.000 1.088 13 T CB -0.156 68.342 68.868 -0.617 0.000 0.934 13 T HN 0.961 nan 8.240 nan 0.000 0.497 14 S N 0.708 116.305 115.700 -0.171 0.000 2.667 14 S HA 0.475 4.945 4.470 0.000 0.000 0.292 14 S C -2.299 172.243 174.600 -0.096 0.000 1.126 14 S CA -1.521 56.602 58.200 -0.128 0.000 0.881 14 S CB 2.212 65.334 63.200 -0.129 0.000 1.132 14 S HN -0.168 nan 8.310 nan 0.000 0.492 15 P HA -0.063 nan 4.420 nan 0.000 0.217 15 P C 1.648 178.911 177.300 -0.061 0.000 1.150 15 P CA 1.154 64.224 63.100 -0.051 0.000 0.832 15 P CB -0.425 31.256 31.700 -0.031 0.000 0.787 16 I N -2.870 117.657 120.570 -0.071 0.000 2.252 16 I HA -0.133 4.037 4.170 0.000 0.000 0.245 16 I C 2.615 178.664 176.117 -0.113 0.000 1.102 16 I CA 1.553 62.805 61.300 -0.079 0.000 1.385 16 I CB -1.430 36.524 38.000 -0.077 0.000 1.064 16 I HN -0.233 nan 8.210 nan 0.000 0.414 17 M N 1.342 120.861 119.600 -0.136 0.000 2.267 17 M HA -0.173 4.307 4.480 0.000 0.000 0.263 17 M C 2.050 178.231 176.300 -0.199 0.000 1.063 17 M CA 1.757 56.946 55.300 -0.185 0.000 1.090 17 M CB -0.668 31.823 32.600 -0.182 0.000 1.392 17 M HN 0.319 nan 8.290 nan 0.000 0.422 18 E N -0.960 119.140 120.200 -0.166 0.000 2.072 18 E HA -0.203 4.147 4.350 0.000 0.000 0.190 18 E C 1.937 178.361 176.600 -0.294 0.000 0.982 18 E CA 1.153 57.416 56.400 -0.229 0.000 0.803 18 E CB -0.180 29.440 29.700 -0.132 0.000 0.755 18 E HN 0.466 nan 8.360 nan 0.000 0.453 19 E N 1.145 121.270 120.200 -0.125 0.000 2.097 19 E HA -0.178 4.172 4.350 0.000 0.000 0.196 19 E C 1.925 178.523 176.600 -0.003 0.000 1.000 19 E CA 1.041 57.424 56.400 -0.027 0.000 0.804 19 E CB -0.126 29.561 29.700 -0.021 0.000 0.740 19 E HN 0.193 nan 8.360 nan 0.000 0.454 20 L N -0.296 120.885 121.223 -0.069 0.000 2.093 20 L HA -0.134 4.206 4.340 0.000 0.000 0.208 20 L C 2.434 179.315 176.870 0.018 0.000 1.085 20 L CA 0.663 55.492 54.840 -0.018 0.000 0.755 20 L CB -0.431 41.517 42.059 -0.185 0.000 0.904 20 L HN 0.211 nan 8.230 nan 0.000 0.435 21 L N -0.859 120.283 121.223 -0.134 0.000 2.012 21 L HA -0.264 4.076 4.340 0.000 0.000 0.210 21 L C 2.850 179.805 176.870 0.143 0.000 1.073 21 L CA 1.258 56.088 54.840 -0.017 0.000 0.748 21 L CB -0.936 41.028 42.059 -0.159 0.000 0.891 21 L HN 0.377 nan 8.230 nan 0.000 0.431 22 H N -1.176 117.995 119.070 0.168 0.000 2.353 22 H HA -0.189 4.367 4.556 0.000 0.000 0.300 22 H C 1.971 177.432 175.328 0.222 0.000 1.090 22 H CA 1.475 57.622 56.048 0.165 0.000 1.327 22 H CB -0.602 29.230 29.762 0.118 0.000 1.383 22 H HN 0.275 nan 8.280 nan 0.000 0.508 23 F N 1.572 121.651 119.950 0.214 0.000 2.102 23 F HA -0.203 4.324 4.527 0.000 0.000 0.298 23 F C 2.793 178.737 175.800 0.240 0.000 1.105 23 F CA 1.718 59.837 58.000 0.198 0.000 1.239 23 F CB -0.636 38.448 39.000 0.140 0.000 0.991 23 F HN 0.242 nan 8.300 nan 0.000 0.474 24 H N -0.419 118.709 119.070 0.097 0.000 2.422 24 H HA -0.157 4.399 4.556 0.000 0.000 0.298 24 H C 1.444 176.754 175.328 -0.029 0.000 1.098 24 H CA 1.910 57.954 56.048 -0.007 0.000 1.315 24 H CB -0.228 29.729 29.762 0.324 0.000 1.382 24 H HN 0.269 nan 8.280 nan 0.000 0.523 25 D N -0.654 119.739 120.400 -0.012 0.000 2.123 25 D HA -0.115 4.525 4.640 0.000 0.000 0.200 25 D C 2.154 178.411 176.300 -0.071 0.000 0.976 25 D CA 1.216 55.201 54.000 -0.025 0.000 0.831 25 D CB -0.408 40.485 40.800 0.156 0.000 0.974 25 D HN 0.564 nan 8.370 nan 0.000 0.469 26 H N 0.265 119.255 119.070 -0.133 0.000 2.267 26 H HA -0.083 4.473 4.556 0.000 0.000 0.297 26 H C 1.840 177.014 175.328 -0.256 0.000 1.080 26 H CA 2.651 58.616 56.048 -0.139 0.000 1.278 26 H CB -0.514 29.204 29.762 -0.073 0.000 1.365 26 H HN -0.090 nan 8.280 nan 0.000 0.489 27 T N 0.873 115.068 114.554 -0.598 0.000 2.665 27 T HA -0.175 4.175 4.350 0.000 0.000 0.268 27 T C 2.057 176.447 174.700 -0.516 0.000 1.035 27 T CA 1.479 63.183 62.100 -0.660 0.000 1.151 27 T CB -0.545 67.886 68.868 -0.728 0.000 0.862 27 T HN 0.232 nan 8.240 nan 0.000 0.438 28 L N 0.817 121.700 121.223 -0.568 0.000 2.131 28 L HA 0.049 4.389 4.340 0.000 0.000 0.210 28 L C 2.358 178.998 176.870 -0.385 0.000 1.092 28 L CA 1.599 56.089 54.840 -0.583 0.000 0.759 28 L CB -0.563 41.100 42.059 -0.660 0.000 0.903 28 L HN 0.306 nan 8.230 nan 0.000 0.435 29 M N -1.143 118.342 119.600 -0.192 0.000 2.080 29 M HA -0.253 4.227 4.480 0.000 0.000 0.260 29 M C 2.202 178.479 176.300 -0.039 0.000 1.068 29 M CA 2.113 57.413 55.300 -0.001 0.000 1.109 29 M CB -0.214 32.377 32.600 -0.015 0.000 1.342 29 M HN 0.294 nan 8.290 nan 0.000 0.405 30 I N 0.009 120.471 120.570 -0.181 0.000 2.179 30 I HA -0.249 3.921 4.170 0.000 0.000 0.242 30 I C 2.543 178.582 176.117 -0.129 0.000 1.088 30 I CA 1.463 62.666 61.300 -0.161 0.000 1.357 30 I CB -0.652 37.200 38.000 -0.246 0.000 1.051 30 I HN 0.396 nan 8.210 nan 0.000 0.409 31 V N -0.329 119.458 119.914 -0.212 0.000 2.469 31 V HA -0.273 3.847 4.120 0.000 0.000 0.251 31 V C 2.350 178.386 176.094 -0.097 0.000 1.064 31 V CA 1.692 63.876 62.300 -0.193 0.000 1.066 31 V CB -0.797 30.863 31.823 -0.272 0.000 0.667 31 V HN 0.206 nan 8.190 nan 0.000 0.461 32 F N 0.051 119.951 119.950 -0.084 0.000 2.146 32 F HA 0.033 4.560 4.527 0.000 0.000 0.298 32 F C 2.255 178.027 175.800 -0.046 0.000 1.096 32 F CA 1.571 59.536 58.000 -0.058 0.000 1.275 32 F CB -0.787 38.179 39.000 -0.057 0.000 1.008 32 F HN 0.158 nan 8.300 nan 0.000 0.480 33 L N -0.173 121.136 121.223 0.143 0.000 1.955 33 L HA -0.262 4.078 4.340 0.000 0.000 0.213 33 L C 2.389 179.282 176.870 0.039 0.000 1.072 33 L CA 1.478 56.354 54.840 0.061 0.000 0.755 33 L CB -0.472 41.598 42.059 0.019 0.000 0.888 33 L HN -0.013 nan 8.230 nan 0.000 0.432 34 I N 0.275 120.854 120.570 0.016 0.000 2.163 34 I HA -0.283 3.887 4.170 0.000 0.000 0.243 34 I C 2.852 178.979 176.117 0.018 0.000 1.085 34 I CA 1.942 63.244 61.300 0.003 0.000 1.347 34 I CB -1.633 36.354 38.000 -0.021 0.000 1.044 34 I HN 0.480 nan 8.210 nan 0.000 0.408 35 S N 0.610 116.331 115.700 0.034 0.000 2.447 35 S HA -0.114 4.356 4.470 0.000 0.000 0.233 35 S C 2.036 176.676 174.600 0.066 0.000 1.006 35 S CA 1.114 59.341 58.200 0.045 0.000 0.957 35 S CB -0.604 62.628 63.200 0.053 0.000 0.773 35 S HN 0.589 nan 8.310 nan 0.000 0.507 36 S N 1.359 117.108 115.700 0.082 0.000 2.425 36 S HA 0.130 4.600 4.470 0.000 0.000 0.225 36 S C 1.739 176.394 174.600 0.091 0.000 1.024 36 S CA 0.445 58.695 58.200 0.083 0.000 0.951 36 S CB -0.609 62.634 63.200 0.072 0.000 0.796 36 S HN 0.370 nan 8.310 nan 0.000 0.498 37 L N 2.108 123.364 121.223 0.055 0.000 2.027 37 L HA 0.116 4.456 4.340 0.000 0.000 0.206 37 L C 2.393 179.301 176.870 0.064 0.000 1.074 37 L CA 1.523 56.383 54.840 0.034 0.000 0.745 37 L CB -0.677 41.382 42.059 -0.000 0.000 0.898 37 L HN 0.234 nan 8.230 nan 0.000 0.433 38 V N -0.396 119.544 119.914 0.043 0.000 2.759 38 V HA -0.209 3.911 4.120 0.000 0.000 0.256 38 V C 2.281 178.406 176.094 0.051 0.000 1.080 38 V CA 1.499 63.818 62.300 0.031 0.000 1.101 38 V CB -0.461 31.361 31.823 -0.000 0.000 0.698 38 V HN 0.492 nan 8.190 nan 0.000 0.477 39 L N -1.451 119.816 121.223 0.074 0.000 2.249 39 L HA 0.053 4.393 4.340 0.000 0.000 0.207 39 L C 2.132 179.062 176.870 0.101 0.000 1.090 39 L CA 1.475 56.355 54.840 0.066 0.000 0.802 39 L CB -0.537 41.554 42.059 0.054 0.000 0.947 39 L HN 0.347 nan 8.230 nan 0.000 0.453 40 Y N 0.115 120.415 120.300 0.001 0.000 2.109 40 Y HA -0.181 4.369 4.550 0.000 0.000 0.285 40 Y C 2.340 178.243 175.900 0.005 0.000 1.131 40 Y CA 1.755 59.857 58.100 0.003 0.000 1.121 40 Y CB -0.190 38.273 38.460 0.005 0.000 0.987 40 Y HN 0.081 nan 8.280 nan 0.000 0.495 41 I N 0.435 121.208 120.570 0.337 0.000 2.248 41 I HA -0.341 3.829 4.170 0.000 0.000 0.248 41 I C 2.548 178.733 176.117 0.114 0.000 1.107 41 I CA 1.555 62.982 61.300 0.213 0.000 1.373 41 I CB -1.372 36.698 38.000 0.116 0.000 1.055 41 I HN 0.369 nan 8.210 nan 0.000 0.418 42 I N 0.917 121.531 120.570 0.072 0.000 2.202 42 I HA -0.287 3.883 4.170 0.000 0.000 0.242 42 I C 2.636 178.759 176.117 0.010 0.000 1.091 42 I CA 1.721 63.038 61.300 0.029 0.000 1.368 42 I CB -0.146 37.861 38.000 0.012 0.000 1.058 42 I HN 0.276 nan 8.210 nan 0.000 0.410 43 S N 0.728 116.420 115.700 -0.014 0.000 2.423 43 S HA -0.153 4.317 4.470 0.000 0.000 0.231 43 S C 1.886 176.452 174.600 -0.057 0.000 1.014 43 S CA 0.571 58.738 58.200 -0.055 0.000 0.965 43 S CB -0.613 62.521 63.200 -0.109 0.000 0.785 43 S HN 0.321 nan 8.310 nan 0.000 0.495 44 L N 1.232 122.438 121.223 -0.029 0.000 2.005 44 L HA 0.069 4.409 4.340 0.000 0.000 0.207 44 L C 2.355 179.239 176.870 0.025 0.000 1.072 44 L CA 1.785 56.631 54.840 0.010 0.000 0.744 44 L CB -0.785 41.350 42.059 0.127 0.000 0.895 44 L HN 0.162 nan 8.230 nan 0.000 0.433 45 M N -0.828 118.793 119.600 0.036 0.000 2.202 45 M HA -0.157 4.323 4.480 0.000 0.000 0.262 45 M C 2.033 178.342 176.300 0.015 0.000 1.063 45 M CA 1.546 56.864 55.300 0.030 0.000 1.097 45 M CB -1.165 31.452 32.600 0.028 0.000 1.382 45 M HN 0.242 nan 8.290 nan 0.000 0.413 46 L N -0.436 120.790 121.223 0.004 0.000 2.628 46 L HA 0.053 4.393 4.340 0.000 0.000 0.229 46 L C 0.999 177.865 176.870 -0.008 0.000 1.137 46 L CA 0.286 55.124 54.840 -0.002 0.000 0.909 46 L CB -0.532 41.521 42.059 -0.009 0.000 1.137 46 L HN 0.315 nan 8.230 nan 0.000 0.470 47 T N -4.775 109.774 114.554 -0.009 0.000 3.248 47 T HA 0.152 4.502 4.350 0.000 0.000 0.271 47 T C 0.365 175.063 174.700 -0.004 0.000 1.005 47 T CA -0.247 61.844 62.100 -0.014 0.000 0.902 47 T CB 0.254 69.103 68.868 -0.032 0.000 1.102 47 T HN 0.007 nan 8.240 nan 0.000 0.548 48 T N 0.358 114.915 114.554 0.006 0.000 2.909 48 T HA 0.417 4.767 4.350 0.000 0.000 0.299 48 T C 0.314 175.022 174.700 0.014 0.000 1.073 48 T CA -0.751 61.356 62.100 0.012 0.000 0.999 48 T CB 1.506 70.386 68.868 0.020 0.000 1.098 48 T HN -0.166 nan 8.240 nan 0.000 0.477 49 K N 2.471 122.878 120.400 0.013 0.000 2.418 49 K HA 0.254 4.574 4.320 0.000 0.000 0.195 49 K C 0.762 177.373 176.600 0.019 0.000 1.035 49 K CA 0.123 56.418 56.287 0.013 0.000 1.003 49 K CB -0.103 32.402 32.500 0.009 0.000 0.793 49 K HN 0.577 nan 8.250 nan 0.000 0.494 50 L N 2.467 123.705 121.223 0.024 0.000 2.490 50 L HA -0.001 4.339 4.340 0.000 0.000 0.274 50 L C 0.805 177.701 176.870 0.044 0.000 1.201 50 L CA 0.370 55.229 54.840 0.032 0.000 0.869 50 L CB 0.116 42.196 42.059 0.036 0.000 1.123 50 L HN 0.119 nan 8.230 nan 0.000 0.484 51 T N -0.700 113.883 114.554 0.049 0.000 2.907 51 T HA 0.452 4.802 4.350 0.000 0.000 0.292 51 T C -0.726 174.042 174.700 0.112 0.000 1.043 51 T CA -0.730 61.412 62.100 0.070 0.000 1.003 51 T CB 1.806 70.703 68.868 0.048 0.000 1.084 51 T HN 0.770 nan 8.240 nan 0.000 0.483 52 H N 1.317 120.396 119.070 0.014 0.000 2.809 52 H HA 0.335 4.891 4.556 0.000 0.000 0.268 52 H C 0.623 175.961 175.328 0.016 0.000 1.403 52 H CA -0.398 55.659 56.048 0.015 0.000 1.564 52 H CB 0.718 30.490 29.762 0.017 0.000 1.834 52 H HN 0.861 nan 8.280 nan 0.000 0.613 53 T N 0.180 114.870 114.554 0.226 0.000 3.081 53 T HA 0.055 4.405 4.350 0.000 0.000 0.250 53 T C 1.187 175.987 174.700 0.168 0.000 1.100 53 T CA 0.256 62.448 62.100 0.154 0.000 1.038 53 T CB 0.155 69.071 68.868 0.079 0.000 0.962 53 T HN 0.424 nan 8.240 nan 0.000 0.516 54 S N 1.490 117.332 115.700 0.236 0.000 2.596 54 S HA 0.228 4.698 4.470 0.000 0.000 0.260 54 S C 0.306 175.024 174.600 0.197 0.000 1.336 54 S CA -0.395 57.903 58.200 0.164 0.000 0.993 54 S CB 0.062 63.313 63.200 0.085 0.000 0.923 54 S HN 0.304 nan 8.310 nan 0.000 0.567 55 T N 2.887 117.514 114.554 0.123 0.000 2.908 55 T HA 0.194 4.544 4.350 0.000 0.000 0.301 55 T C 0.046 174.805 174.700 0.099 0.000 1.019 55 T CA 0.601 62.753 62.100 0.086 0.000 1.152 55 T CB -0.342 68.560 68.868 0.057 0.000 0.966 55 T HN 0.541 nan 8.240 nan 0.000 0.540 56 M N 2.485 122.100 119.600 0.024 0.000 2.578 56 M HA 0.326 4.806 4.480 0.000 0.000 0.321 56 M C -0.183 176.114 176.300 -0.006 0.000 1.182 56 M CA -0.902 54.383 55.300 -0.025 0.000 0.965 56 M CB 1.664 34.187 32.600 -0.127 0.000 1.694 56 M HN 0.459 nan 8.290 nan 0.000 0.461 57 D N 1.666 122.059 120.400 -0.012 0.000 2.316 57 D HA 0.515 5.155 4.640 0.000 0.000 0.245 57 D C -0.484 175.795 176.300 -0.034 0.000 1.171 57 D CA -0.006 53.985 54.000 -0.014 0.000 0.856 57 D CB 1.016 41.807 40.800 -0.015 0.000 1.090 57 D HN 0.618 nan 8.370 nan 0.000 0.476 58 A N 3.289 126.098 122.820 -0.019 0.000 2.529 58 A HA 0.487 4.807 4.320 0.000 0.000 0.269 58 A C 1.067 178.611 177.584 -0.066 0.000 1.509 58 A CA 0.428 52.450 52.037 -0.025 0.000 0.857 58 A CB 0.091 19.113 19.000 0.037 0.000 1.531 58 A HN 0.667 nan 8.150 nan 0.000 0.541 59 Q N -2.603 117.154 119.800 -0.072 0.000 2.171 59 Q HA -0.371 3.969 4.340 0.000 0.000 0.177 59 Q C 1.217 177.122 176.000 -0.159 0.000 2.915 59 Q CA 3.494 59.244 55.803 -0.088 0.000 0.195 59 Q CB -1.709 27.002 28.738 -0.044 0.000 0.201 59 Q HN 0.938 nan 8.270 nan 0.000 0.378 60 E N 0.055 120.168 120.200 -0.146 0.000 2.086 60 E HA -0.147 4.203 4.350 0.000 0.000 0.200 60 E C 1.856 178.309 176.600 -0.246 0.000 1.012 60 E CA 1.965 58.271 56.400 -0.157 0.000 0.812 60 E CB -0.861 28.767 29.700 -0.120 0.000 0.743 60 E HN 0.377 nan 8.360 nan 0.000 0.453 61 V N 0.470 120.155 119.914 -0.381 0.000 3.354 61 V HA -0.042 4.078 4.120 0.000 0.000 0.258 61 V C 1.699 177.183 176.094 -1.017 0.000 1.159 61 V CA 0.827 62.764 62.300 -0.606 0.000 1.125 61 V CB -0.169 31.252 31.823 -0.670 0.000 0.774 61 V HN 0.208 nan 8.190 nan 0.000 0.464 62 E N 0.187 119.900 120.200 -0.810 0.000 2.204 62 E HA -0.187 4.163 4.350 0.000 0.000 0.194 62 E C 2.193 178.590 176.600 -0.338 0.000 0.989 62 E CA 1.688 57.662 56.400 -0.710 0.000 0.824 62 E CB -0.112 29.499 29.700 -0.149 0.000 0.756 62 E HN 0.815 nan 8.360 nan 0.000 0.477 63 T N -0.489 113.916 114.554 -0.248 0.000 2.857 63 T HA -0.068 4.282 4.350 0.000 0.000 0.266 63 T C 2.068 176.719 174.700 -0.081 0.000 1.048 63 T CA 0.523 62.559 62.100 -0.108 0.000 1.139 63 T CB -0.264 68.553 68.868 -0.085 0.000 0.874 63 T HN 0.034 nan 8.240 nan 0.000 0.455 64 I N 0.564 121.043 120.570 -0.153 0.000 2.099 64 I HA -0.086 4.084 4.170 0.000 0.000 0.239 64 I C 2.337 178.497 176.117 0.071 0.000 1.066 64 I CA 1.833 63.095 61.300 -0.063 0.000 1.324 64 I CB -0.502 37.437 38.000 -0.102 0.000 1.037 64 I HN 0.577 nan 8.210 nan 0.000 0.401 65 W N 0.287 121.583 121.300 -0.007 0.000 3.216 65 W HA 0.060 4.720 4.660 0.000 0.000 0.247 65 W C 1.570 178.086 176.519 -0.004 0.000 1.326 65 W CA 0.523 57.864 57.345 -0.007 0.000 1.564 65 W CB -1.526 27.929 29.460 -0.007 0.000 1.113 65 W HN -0.086 nan 8.180 nan 0.000 0.722 66 T N -0.801 113.915 114.554 0.270 0.000 3.075 66 T HA 0.062 4.412 4.350 0.000 0.000 0.251 66 T C 1.515 176.275 174.700 0.101 0.000 0.979 66 T CA 0.636 62.845 62.100 0.182 0.000 1.033 66 T CB -0.127 68.836 68.868 0.158 0.000 1.104 66 T HN -0.090 nan 8.240 nan 0.000 0.473 67 I N 1.731 122.344 120.570 0.072 0.000 2.406 67 I HA 0.161 4.331 4.170 0.000 0.000 0.249 67 I C 2.001 178.146 176.117 0.048 0.000 1.122 67 I CA 0.587 61.915 61.300 0.047 0.000 1.431 67 I CB -0.536 37.479 38.000 0.025 0.000 1.087 67 I HN 0.243 nan 8.210 nan 0.000 0.424 68 L N 1.186 122.444 121.223 0.058 0.000 1.994 68 L HA -0.106 4.234 4.340 0.000 0.000 0.208 68 L C -0.463 176.437 176.870 0.050 0.000 1.071 68 L CA 2.294 57.165 54.840 0.052 0.000 0.745 68 L CB -1.610 40.485 42.059 0.061 0.000 0.892 68 L HN 0.129 nan 8.230 nan 0.000 0.431 69 P HA -0.125 nan 4.420 nan 0.000 0.220 69 P C 1.341 178.663 177.300 0.037 0.000 1.148 69 P CA 1.630 64.755 63.100 0.042 0.000 0.803 69 P CB -0.096 31.630 31.700 0.044 0.000 0.782 70 A N -0.989 121.857 122.820 0.043 0.000 1.968 70 A HA -0.127 4.193 4.320 0.000 0.000 0.217 70 A C 2.137 179.744 177.584 0.038 0.000 1.169 70 A CA 1.140 53.200 52.037 0.039 0.000 0.638 70 A CB -1.430 17.593 19.000 0.038 0.000 0.812 70 A HN 0.118 nan 8.150 nan 0.000 0.446 71 I N -0.415 120.177 120.570 0.037 0.000 2.252 71 I HA -0.218 3.952 4.170 0.000 0.000 0.245 71 I C 2.252 178.395 176.117 0.043 0.000 1.102 71 I CA 1.040 62.363 61.300 0.038 0.000 1.385 71 I CB -0.202 37.818 38.000 0.033 0.000 1.064 71 I HN 0.303 nan 8.210 nan 0.000 0.414 72 I N 0.480 121.072 120.570 0.037 0.000 2.179 72 I HA -0.324 3.846 4.170 0.000 0.000 0.242 72 I C 2.400 178.543 176.117 0.044 0.000 1.088 72 I CA 1.548 62.867 61.300 0.031 0.000 1.357 72 I CB -0.290 37.716 38.000 0.010 0.000 1.051 72 I HN 0.198 nan 8.210 nan 0.000 0.409 73 L N 0.282 121.531 121.223 0.042 0.000 2.127 73 L HA -0.237 4.103 4.340 0.000 0.000 0.211 73 L C 2.447 179.364 176.870 0.078 0.000 1.089 73 L CA 1.372 56.245 54.840 0.055 0.000 0.757 73 L CB -0.472 41.614 42.059 0.045 0.000 0.899 73 L HN 0.269 nan 8.230 nan 0.000 0.434 74 I N -0.408 120.204 120.570 0.071 0.000 2.353 74 I HA -0.265 3.905 4.170 0.000 0.000 0.248 74 I C 2.232 178.413 176.117 0.106 0.000 1.119 74 I CA 1.070 62.416 61.300 0.076 0.000 1.417 74 I CB -0.174 37.860 38.000 0.057 0.000 1.078 74 I HN 0.236 nan 8.210 nan 0.000 0.421 75 L N 0.301 121.596 121.223 0.121 0.000 2.450 75 L HA -0.146 4.194 4.340 0.000 0.000 0.224 75 L C 2.161 179.235 176.870 0.341 0.000 1.149 75 L CA 1.218 56.171 54.840 0.187 0.000 0.816 75 L CB -0.296 41.867 42.059 0.175 0.000 0.932 75 L HN 0.314 nan 8.230 nan 0.000 0.449 76 I N -1.005 119.730 120.570 0.276 0.000 2.947 76 I HA -0.008 4.162 4.170 0.000 0.000 0.263 76 I C 2.689 179.025 176.117 0.364 0.000 1.130 76 I CA 0.637 62.169 61.300 0.387 0.000 1.448 76 I CB -0.260 37.865 38.000 0.208 0.000 1.222 76 I HN 0.039 nan 8.210 nan 0.000 0.453 77 A N 1.590 124.538 122.820 0.212 0.000 1.948 77 A HA -0.182 4.138 4.320 0.000 0.000 0.220 77 A C 2.274 179.918 177.584 0.099 0.000 1.177 77 A CA 1.571 53.694 52.037 0.142 0.000 0.636 77 A CB -0.905 18.155 19.000 0.099 0.000 0.815 77 A HN 0.340 nan 8.150 nan 0.000 0.449 78 L N -0.726 120.557 121.223 0.100 0.000 1.961 78 L HA -0.137 4.204 4.340 0.000 0.000 0.210 78 L C -0.236 176.646 176.870 0.020 0.000 1.072 78 L CA 1.761 56.633 54.840 0.053 0.000 0.749 78 L CB -1.719 40.369 42.059 0.048 0.000 0.889 78 L HN 0.194 nan 8.230 nan 0.000 0.432 79 P HA -0.206 nan 4.420 nan 0.000 0.217 79 P C 1.926 179.052 177.300 -0.291 0.000 1.151 79 P CA 1.798 64.884 63.100 -0.022 0.000 0.849 79 P CB 0.036 31.842 31.700 0.176 0.000 0.787 80 S N -1.116 114.359 115.700 -0.375 0.000 2.345 80 S HA -0.096 4.374 4.470 0.000 0.000 0.220 80 S C 1.835 176.263 174.600 -0.286 0.000 1.031 80 S CA 0.973 58.773 58.200 -0.666 0.000 0.996 80 S CB -1.024 61.989 63.200 -0.312 0.000 0.882 80 S HN -0.024 nan 8.310 nan 0.000 0.445 81 L N 1.257 122.427 121.223 -0.088 0.000 2.131 81 L HA -0.076 4.264 4.340 0.000 0.000 0.210 81 L C 2.909 179.844 176.870 0.108 0.000 1.092 81 L CA 1.412 56.280 54.840 0.046 0.000 0.759 81 L CB -0.644 41.492 42.059 0.128 0.000 0.903 81 L HN 0.414 nan 8.230 nan 0.000 0.435 82 R N 1.226 121.732 120.500 0.010 0.000 2.070 82 R HA -0.173 4.167 4.340 0.000 0.000 0.233 82 R C 2.279 178.581 176.300 0.002 0.000 1.137 82 R CA 1.664 57.774 56.100 0.017 0.000 0.945 82 R CB -0.269 30.015 30.300 -0.027 0.000 0.845 82 R HN 0.274 nan 8.270 nan 0.000 0.430 83 I N 1.321 121.837 120.570 -0.091 0.000 2.423 83 I HA -0.265 3.905 4.170 0.000 0.000 0.254 83 I C 2.345 178.407 176.117 -0.091 0.000 1.151 83 I CA 0.584 61.821 61.300 -0.105 0.000 1.421 83 I CB -0.242 37.643 38.000 -0.192 0.000 1.079 83 I HN 0.297 nan 8.210 nan 0.000 0.431 84 L N 0.045 121.209 121.223 -0.097 0.000 2.072 84 L HA -0.169 4.171 4.340 0.000 0.000 0.205 84 L C 2.310 179.073 176.870 -0.179 0.000 1.079 84 L CA 1.886 56.637 54.840 -0.149 0.000 0.752 84 L CB -0.741 41.202 42.059 -0.193 0.000 0.906 84 L HN 0.083 nan 8.230 nan 0.000 0.436 85 Y N -0.982 119.281 120.300 -0.061 0.000 2.314 85 Y HA -0.183 4.367 4.550 0.000 0.000 0.293 85 Y C 2.625 178.499 175.900 -0.043 0.000 1.129 85 Y CA 1.808 59.881 58.100 -0.045 0.000 1.201 85 Y CB -0.328 38.108 38.460 -0.039 0.000 0.999 85 Y HN 0.242 nan 8.280 nan 0.000 0.541 86 M N -0.656 118.988 119.600 0.075 0.000 2.159 86 M HA -0.272 4.208 4.480 0.000 0.000 0.263 86 M C 1.831 178.125 176.300 -0.010 0.000 1.063 86 M CA 1.789 57.104 55.300 0.025 0.000 1.110 86 M CB -0.096 32.505 32.600 0.003 0.000 1.374 86 M HN 0.296 nan 8.290 nan 0.000 0.411 87 M N -0.476 119.099 119.600 -0.041 0.000 2.099 87 M HA -0.187 4.293 4.480 0.000 0.000 0.262 87 M C 1.326 177.595 176.300 -0.052 0.000 1.067 87 M CA 1.641 56.908 55.300 -0.055 0.000 1.124 87 M CB -0.697 31.857 32.600 -0.077 0.000 1.353 87 M HN 0.160 nan 8.290 nan 0.000 0.410 88 D N 1.273 121.632 120.400 -0.068 0.000 2.354 88 D HA -0.115 4.525 4.640 0.000 0.000 0.216 88 D C 0.205 176.493 176.300 -0.019 0.000 0.970 88 D CA 0.615 54.582 54.000 -0.055 0.000 0.905 88 D CB -0.020 40.727 40.800 -0.089 0.000 0.903 88 D HN 0.477 nan 8.370 nan 0.000 0.508 89 E N 0.768 120.966 120.200 -0.004 0.000 1.865 89 E HA 0.028 4.378 4.350 0.000 0.000 0.269 89 E C 1.262 177.858 176.600 -0.007 0.000 1.177 89 E CA -0.209 56.194 56.400 0.005 0.000 0.932 89 E CB 0.644 30.354 29.700 0.017 0.000 1.066 89 E HN 0.312 nan 8.360 nan 0.000 0.405 90 I N 2.980 123.544 120.570 -0.010 0.000 2.162 90 I HA -0.194 3.976 4.170 0.000 0.000 0.238 90 I C -0.346 175.766 176.117 -0.008 0.000 1.076 90 I CA 0.723 62.015 61.300 -0.015 0.000 1.353 90 I CB -0.089 37.900 38.000 -0.019 0.000 1.063 90 I HN 0.491 nan 8.210 nan 0.000 0.408 91 N N 4.140 122.837 118.700 -0.004 0.000 2.537 91 N HA -0.262 4.478 4.740 0.000 0.000 0.302 91 N C -0.484 175.027 175.510 0.002 0.000 1.368 91 N CA 1.407 54.457 53.050 0.000 0.000 0.666 91 N CB -1.504 36.985 38.487 0.003 0.000 1.006 91 N HN 0.857 nan 8.380 nan 0.000 0.507 92 N N -2.390 116.312 118.700 0.004 0.000 2.614 92 N HA -0.173 4.567 4.740 0.000 0.000 0.276 92 N C -2.517 172.999 175.510 0.011 0.000 1.119 92 N CA -0.200 52.855 53.050 0.009 0.000 0.742 92 N CB -0.886 37.609 38.487 0.014 0.000 0.900 92 N HN 0.335 nan 8.380 nan 0.000 0.549 93 P HA 0.078 nan 4.420 nan 0.000 0.275 93 P C 0.517 177.833 177.300 0.027 0.000 1.227 93 P CA -0.203 62.902 63.100 0.008 0.000 0.781 93 P CB 1.256 32.952 31.700 -0.008 0.000 0.906 94 S N 1.606 117.332 115.700 0.043 0.000 2.540 94 S HA 0.312 4.782 4.470 0.000 0.000 0.218 94 S C 0.329 174.996 174.600 0.111 0.000 0.977 94 S CA -0.205 58.043 58.200 0.079 0.000 0.918 94 S CB -0.346 62.906 63.200 0.086 0.000 0.806 94 S HN 0.415 nan 8.310 nan 0.000 0.496 95 L N 0.260 121.525 121.223 0.071 0.000 2.582 95 L HA 0.656 4.996 4.340 0.000 0.000 0.257 95 L C -1.791 175.087 176.870 0.013 0.000 0.974 95 L CA 0.010 54.900 54.840 0.084 0.000 0.851 95 L CB 1.962 44.093 42.059 0.118 0.000 1.424 95 L HN 0.003 nan 8.230 nan 0.000 0.412 96 T N 2.872 117.423 114.554 -0.005 0.000 2.985 96 T HA 0.621 4.971 4.350 0.000 0.000 0.315 96 T C -1.113 173.536 174.700 -0.086 0.000 1.001 96 T CA -0.329 61.735 62.100 -0.060 0.000 1.016 96 T CB 1.119 69.946 68.868 -0.068 0.000 0.993 96 T HN 0.372 nan 8.240 nan 0.000 0.454 97 V N 3.752 123.561 119.914 -0.175 0.000 2.547 97 V HA 0.559 4.679 4.120 0.000 0.000 0.299 97 V C 0.110 176.023 176.094 -0.302 0.000 1.040 97 V CA -0.952 61.154 62.300 -0.325 0.000 0.913 97 V CB 2.000 33.479 31.823 -0.574 0.000 0.992 97 V HN 0.645 nan 8.190 nan 0.000 0.449 98 K N 1.184 121.419 120.400 -0.274 0.000 2.221 98 K HA 0.754 5.074 4.320 0.000 0.000 0.243 98 K C -0.553 175.847 176.600 -0.334 0.000 0.968 98 K CA -0.493 55.634 56.287 -0.267 0.000 0.846 98 K CB 2.038 34.434 32.500 -0.173 0.000 1.141 98 K HN 0.775 nan 8.250 nan 0.000 0.434 99 T N 1.261 115.567 114.554 -0.413 0.000 2.909 99 T HA 0.594 4.944 4.350 0.000 0.000 0.299 99 T C -1.577 172.935 174.700 -0.313 0.000 1.073 99 T CA -0.829 60.938 62.100 -0.555 0.000 0.999 99 T CB 0.764 69.046 68.868 -0.976 0.000 1.098 99 T HN 0.351 nan 8.240 nan 0.000 0.477 100 M N 3.434 122.908 119.600 -0.209 0.000 2.213 100 M HA 0.379 4.859 4.480 0.000 0.000 0.286 100 M C 0.456 176.568 176.300 -0.313 0.000 1.008 100 M CA -0.609 54.571 55.300 -0.201 0.000 0.937 100 M CB 1.394 33.865 32.600 -0.215 0.000 1.600 100 M HN 0.847 nan 8.290 nan 0.000 0.450 101 G N 2.807 111.330 108.800 -0.462 0.000 2.483 101 G HA2 0.480 4.440 3.960 0.000 0.000 0.248 101 G HA3 0.480 4.440 3.960 0.000 0.000 0.248 101 G C -0.606 173.480 174.900 -1.357 0.000 1.248 101 G CA -0.054 44.326 45.100 -1.201 0.000 0.838 101 G HN 0.760 nan 8.290 nan 0.000 0.566 102 H N 0.278 118.479 119.070 -1.448 0.000 2.961 102 H HA 0.223 4.779 4.556 0.000 0.000 0.371 102 H C -0.528 174.134 175.328 -1.109 0.000 1.190 102 H CA -0.623 54.753 56.048 -1.120 0.000 1.138 102 H CB 1.962 30.816 29.762 -1.514 0.000 1.816 102 H HN 0.477 nan 8.280 nan 0.000 0.551 103 Q N 2.155 121.541 119.800 -0.691 0.000 2.442 103 Q HA -0.053 4.287 4.340 0.000 0.000 0.244 103 Q C -0.554 174.731 176.000 -1.192 0.000 1.302 103 Q CA 0.412 55.504 55.803 -1.185 0.000 0.889 103 Q CB -0.037 27.860 28.738 -1.401 0.000 1.578 103 Q HN 0.471 nan 8.270 nan 0.000 0.526 104 W N 1.873 123.104 121.300 -0.116 0.000 3.079 104 W HA -0.214 4.446 4.660 0.000 0.000 0.356 104 W C -1.178 175.276 176.519 -0.109 0.000 1.388 104 W CA 0.034 57.349 57.345 -0.050 0.000 0.644 104 W CB -3.180 26.356 29.460 0.126 0.000 2.511 104 W HN 0.678 nan 8.180 nan 0.000 1.141 105 Y N -3.418 116.655 120.300 -0.379 0.000 2.643 105 Y HA 0.549 5.099 4.550 0.000 0.000 0.347 105 Y C -1.202 174.437 175.900 -0.436 0.000 1.208 105 Y CA -2.712 55.091 58.100 -0.495 0.000 1.245 105 Y CB -0.086 37.654 38.460 -1.201 0.000 1.369 105 Y HN -0.090 nan 8.280 nan 0.000 0.487 106 W N 2.637 123.938 121.300 0.003 0.000 2.512 106 W HA 0.754 5.414 4.660 0.000 0.000 0.335 106 W C -0.329 176.260 176.519 0.117 0.000 1.088 106 W CA -0.435 56.866 57.345 -0.074 0.000 1.236 106 W CB 2.245 31.680 29.460 -0.041 0.000 1.307 106 W HN 0.752 nan 8.180 nan 0.000 0.567 107 S N 1.483 117.286 115.700 0.171 0.000 2.557 107 S HA 0.658 5.128 4.470 0.000 0.000 0.291 107 S C -1.475 173.022 174.600 -0.172 0.000 1.116 107 S CA -0.786 57.526 58.200 0.186 0.000 0.992 107 S CB 0.855 64.203 63.200 0.247 0.000 1.028 107 S HN 0.336 nan 8.310 nan 0.000 0.484 108 Y N 0.927 121.101 120.300 -0.211 0.000 2.496 108 Y HA 0.661 5.211 4.550 0.000 0.000 0.331 108 Y C 0.423 176.159 175.900 -0.274 0.000 1.140 108 Y CA -1.075 56.838 58.100 -0.311 0.000 1.166 108 Y CB 1.479 39.699 38.460 -0.400 0.000 1.249 108 Y HN 0.712 nan 8.280 nan 0.000 0.479 109 E N 1.191 121.371 120.200 -0.034 0.000 2.281 109 E HA 0.302 4.652 4.350 0.000 0.000 0.266 109 E C -1.994 174.685 176.600 0.131 0.000 0.893 109 E CA -0.721 55.723 56.400 0.073 0.000 0.798 109 E CB 1.396 31.103 29.700 0.012 0.000 1.245 109 E HN 0.438 nan 8.360 nan 0.000 0.410 110 Y N 1.253 121.624 120.300 0.117 0.000 2.478 110 Y HA 0.222 4.772 4.550 0.000 0.000 0.329 110 Y C 0.971 176.919 175.900 0.080 0.000 0.967 110 Y CA -0.893 57.294 58.100 0.145 0.000 1.255 110 Y CB 1.403 40.042 38.460 0.299 0.000 1.103 110 Y HN 0.443 nan 8.280 nan 0.000 0.497 111 T N -3.142 111.496 114.554 0.141 0.000 3.252 111 T HA 0.113 4.463 4.350 0.000 0.000 0.286 111 T C 0.728 175.396 174.700 -0.053 0.000 1.013 111 T CA -0.296 61.837 62.100 0.055 0.000 0.914 111 T CB 0.045 68.933 68.868 0.034 0.000 1.131 111 T HN 0.314 nan 8.240 nan 0.000 0.529 112 D N 1.361 121.667 120.400 -0.157 0.000 2.104 112 D HA -0.051 4.589 4.640 0.000 0.000 0.194 112 D C 0.825 176.752 176.300 -0.621 0.000 0.994 112 D CA 1.699 55.411 54.000 -0.480 0.000 0.830 112 D CB 0.099 40.417 40.800 -0.804 0.000 0.959 112 D HN 0.618 nan 8.370 nan 0.000 0.452 113 Y N -0.723 119.622 120.300 0.075 0.000 2.886 113 Y HA 0.274 4.824 4.550 0.000 0.000 0.244 113 Y C 1.495 177.414 175.900 0.032 0.000 1.017 113 Y CA -0.493 57.634 58.100 0.044 0.000 1.389 113 Y CB -0.474 38.006 38.460 0.033 0.000 1.477 113 Y HN -0.266 nan 8.280 nan 0.000 0.466 114 E N 0.666 120.985 120.200 0.197 0.000 4.034 114 E HA 0.177 4.527 4.350 0.000 0.000 0.297 114 E C -0.919 175.726 176.600 0.075 0.000 1.372 114 E CA 0.145 56.606 56.400 0.102 0.000 1.555 114 E CB 0.140 29.878 29.700 0.063 0.000 1.488 114 E HN 0.110 nan 8.360 nan 0.000 0.782 115 D N 0.006 120.443 120.400 0.061 0.000 2.938 115 D HA 0.176 4.816 4.640 0.000 0.000 0.369 115 D C -1.233 175.119 176.300 0.087 0.000 1.301 115 D CA -0.363 53.678 54.000 0.069 0.000 0.805 115 D CB 0.086 40.916 40.800 0.050 0.000 1.161 115 D HN 0.108 nan 8.370 nan 0.000 0.474 116 L N 1.879 123.169 121.223 0.112 0.000 2.416 116 L HA 0.533 4.873 4.340 0.000 0.000 0.272 116 L C -0.333 176.687 176.870 0.249 0.000 1.161 116 L CA 0.247 55.175 54.840 0.147 0.000 0.845 116 L CB 0.447 42.554 42.059 0.080 0.000 1.119 116 L HN 0.214 nan 8.230 nan 0.000 0.464 117 S N 4.464 120.331 115.700 0.278 0.000 2.582 117 S HA 0.702 5.172 4.470 0.000 0.000 0.287 117 S C -0.938 173.835 174.600 0.289 0.000 1.146 117 S CA -0.861 57.465 58.200 0.209 0.000 0.941 117 S CB 0.271 63.550 63.200 0.131 0.000 1.115 117 S HN 0.751 nan 8.310 nan 0.000 0.458 118 F N -0.741 119.398 119.950 0.315 0.000 2.645 118 F HA 0.857 5.384 4.527 0.000 0.000 0.310 118 F C -0.780 175.234 175.800 0.357 0.000 1.102 118 F CA -1.044 57.127 58.000 0.284 0.000 0.952 118 F CB 0.286 39.454 39.000 0.280 0.000 1.326 118 F HN 0.373 nan 8.300 nan 0.000 0.456 119 D N 0.394 121.082 120.400 0.481 0.000 2.383 119 D HA 0.493 5.133 4.640 0.000 0.000 0.248 119 D C -0.879 175.820 176.300 0.665 0.000 1.170 119 D CA -0.140 54.133 54.000 0.455 0.000 0.977 119 D CB 1.589 42.544 40.800 0.259 0.000 1.120 119 D HN 0.589 nan 8.370 nan 0.000 0.481 120 S N 0.098 116.195 115.700 0.663 0.000 2.689 120 S HA 0.451 4.921 4.470 0.000 0.000 0.274 120 S C -1.897 173.057 174.600 0.590 0.000 1.176 120 S CA -0.601 58.003 58.200 0.673 0.000 1.014 120 S CB -0.145 63.533 63.200 0.797 0.000 1.071 120 S HN 0.269 nan 8.310 nan 0.000 0.478 121 Y N 2.253 122.750 120.300 0.330 0.000 2.536 121 Y HA 0.518 5.068 4.550 0.000 0.000 0.347 121 Y C 0.379 176.431 175.900 0.253 0.000 1.000 121 Y CA -1.072 57.205 58.100 0.295 0.000 1.051 121 Y CB 1.604 40.182 38.460 0.197 0.000 1.259 121 Y HN 0.631 nan 8.280 nan 0.000 0.468 122 M N 3.140 123.008 119.600 0.447 0.000 2.238 122 M HA 0.341 4.821 4.480 0.000 0.000 0.347 122 M C -0.998 175.456 176.300 0.258 0.000 1.173 122 M CA 0.035 55.532 55.300 0.328 0.000 1.147 122 M CB 0.295 33.093 32.600 0.331 0.000 1.547 122 M HN 0.646 nan 8.290 nan 0.000 0.455 123 I N 7.379 128.065 120.570 0.194 0.000 2.379 123 I HA 0.210 4.380 4.170 0.000 0.000 0.290 123 I C -1.995 174.181 176.117 0.098 0.000 1.063 123 I CA -1.859 59.520 61.300 0.132 0.000 1.351 123 I CB 0.690 38.758 38.000 0.114 0.000 1.410 123 I HN 0.502 nan 8.210 nan 0.000 0.505 124 P HA -0.090 nan 4.420 nan 0.000 0.260 124 P C 1.102 178.415 177.300 0.022 0.000 1.185 124 P CA 0.276 63.392 63.100 0.027 0.000 0.763 124 P CB 0.526 32.232 31.700 0.011 0.000 0.776 125 T N 0.650 115.209 114.554 0.009 0.000 2.869 125 T HA -0.210 4.140 4.350 0.000 0.000 0.270 125 T C 1.729 176.433 174.700 0.006 0.000 1.082 125 T CA 2.020 64.128 62.100 0.014 0.000 1.123 125 T CB -0.761 68.111 68.868 0.008 0.000 0.856 125 T HN 0.427 nan 8.240 nan 0.000 0.499 126 S N 2.345 118.044 115.700 -0.003 0.000 2.356 126 S HA -0.154 4.316 4.470 0.000 0.000 0.223 126 S C 1.733 176.336 174.600 0.005 0.000 1.032 126 S CA 1.218 59.416 58.200 -0.003 0.000 1.005 126 S CB -0.609 62.585 63.200 -0.009 0.000 0.867 126 S HN 0.925 nan 8.310 nan 0.000 0.449 127 E N 1.353 121.559 120.200 0.010 0.000 2.335 127 E HA 0.319 4.669 4.350 0.000 0.000 0.191 127 E C -0.333 176.282 176.600 0.024 0.000 1.077 127 E CA -0.379 56.030 56.400 0.015 0.000 1.010 127 E CB -0.369 29.339 29.700 0.013 0.000 1.141 127 E HN 0.477 nan 8.360 nan 0.000 0.452 128 L N 1.461 122.700 121.223 0.026 0.000 2.395 128 L HA 0.257 4.597 4.340 0.000 0.000 0.269 128 L C 0.405 177.290 176.870 0.025 0.000 1.133 128 L CA -0.440 54.420 54.840 0.033 0.000 0.812 128 L CB 0.753 42.833 42.059 0.035 0.000 1.125 128 L HN -0.038 nan 8.230 nan 0.000 0.452 129 K N 2.829 123.245 120.400 0.027 0.000 2.143 129 K HA 0.344 4.664 4.320 0.000 0.000 0.272 129 K C -2.332 174.278 176.600 0.018 0.000 1.001 129 K CA -1.729 54.570 56.287 0.020 0.000 0.915 129 K CB 0.689 33.201 32.500 0.020 0.000 1.047 129 K HN 0.233 nan 8.250 nan 0.000 0.458 130 P HA -0.174 nan 4.420 nan 0.000 0.261 130 P C 0.563 177.869 177.300 0.010 0.000 1.158 130 P CA 1.449 64.555 63.100 0.010 0.000 0.758 130 P CB 0.342 32.046 31.700 0.007 0.000 0.763 131 G N 1.884 110.688 108.800 0.008 0.000 2.213 131 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 131 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 131 G C 0.011 174.916 174.900 0.009 0.000 0.991 131 G CA -0.397 44.706 45.100 0.005 0.000 0.629 131 G HN 0.556 nan 8.290 nan 0.000 0.517 132 E N 0.584 120.796 120.200 0.019 0.000 2.331 132 E HA 0.468 4.818 4.350 0.000 0.000 0.272 132 E C 0.529 177.141 176.600 0.020 0.000 1.036 132 E CA -0.590 55.830 56.400 0.034 0.000 0.864 132 E CB 1.055 30.786 29.700 0.052 0.000 1.035 132 E HN 0.338 nan 8.360 nan 0.000 0.408 133 L N 3.996 125.222 121.223 0.006 0.000 2.433 133 L HA 0.092 4.432 4.340 0.000 0.000 0.275 133 L C 1.960 178.841 176.870 0.019 0.000 1.128 133 L CA 0.048 54.868 54.840 -0.033 0.000 0.875 133 L CB 0.021 41.980 42.059 -0.167 0.000 1.171 133 L HN 0.626 nan 8.230 nan 0.000 0.463 134 R N 3.489 124.000 120.500 0.018 0.000 2.159 134 R HA -0.203 4.137 4.340 0.000 0.000 0.249 134 R C 1.199 177.547 176.300 0.079 0.000 1.136 134 R CA 2.019 58.144 56.100 0.042 0.000 0.951 134 R CB -0.059 30.260 30.300 0.031 0.000 0.876 134 R HN 0.654 nan 8.270 nan 0.000 0.440 135 L N 0.099 121.378 121.223 0.092 0.000 3.014 135 L HA 0.184 4.524 4.340 0.000 0.000 0.263 135 L C 1.026 177.997 176.870 0.169 0.000 1.207 135 L CA -0.318 54.617 54.840 0.159 0.000 1.017 135 L CB 0.709 42.885 42.059 0.195 0.000 1.360 135 L HN 0.206 nan 8.230 nan 0.000 0.560 136 L N -1.192 120.119 121.223 0.148 0.000 2.575 136 L HA 0.202 4.542 4.340 0.000 0.000 0.228 136 L C 0.657 177.746 176.870 0.367 0.000 1.075 136 L CA 0.069 55.047 54.840 0.232 0.000 0.867 136 L CB 0.453 42.561 42.059 0.082 0.000 1.097 136 L HN 0.146 nan 8.230 nan 0.000 0.485 137 E N 1.148 121.519 120.200 0.286 0.000 2.316 137 E HA 0.203 4.553 4.350 0.000 0.000 0.275 137 E C -0.628 176.103 176.600 0.218 0.000 1.029 137 E CA 0.057 56.620 56.400 0.272 0.000 0.871 137 E CB 2.597 32.416 29.700 0.200 0.000 1.022 137 E HN -0.201 nan 8.360 nan 0.000 0.418 138 V N 2.700 122.722 119.914 0.180 0.000 2.769 138 V HA 0.035 4.155 4.120 0.000 0.000 0.312 138 V C 0.708 176.899 176.094 0.161 0.000 1.058 138 V CA -0.455 61.966 62.300 0.202 0.000 0.952 138 V CB 1.847 33.797 31.823 0.211 0.000 1.019 138 V HN 0.688 nan 8.190 nan 0.000 0.445 139 D N 2.795 123.310 120.400 0.192 0.000 2.097 139 D HA -0.085 4.555 4.640 0.000 0.000 0.197 139 D C 0.312 176.680 176.300 0.114 0.000 0.984 139 D CA 1.123 55.207 54.000 0.139 0.000 0.826 139 D CB -0.240 40.643 40.800 0.138 0.000 0.973 139 D HN 0.488 nan 8.370 nan 0.000 0.460 140 N N 1.040 119.842 118.700 0.170 0.000 2.564 140 N HA 0.238 4.978 4.740 0.000 0.000 0.248 140 N C -0.402 175.177 175.510 0.115 0.000 0.986 140 N CA -0.394 52.724 53.050 0.113 0.000 0.921 140 N CB 1.762 40.347 38.487 0.164 0.000 1.136 140 N HN 0.106 nan 8.380 nan 0.000 0.509 141 R N 0.021 120.506 120.500 -0.024 0.000 2.774 141 R HA 0.189 4.529 4.340 0.000 0.000 0.269 141 R C 0.427 176.655 176.300 -0.120 0.000 1.068 141 R CA -0.372 55.667 56.100 -0.100 0.000 1.180 141 R CB 0.771 30.960 30.300 -0.185 0.000 1.077 141 R HN 0.283 nan 8.270 nan 0.000 0.513 142 V N 2.049 121.851 119.914 -0.188 0.000 2.304 142 V HA 0.258 4.378 4.120 0.000 0.000 0.269 142 V C -0.257 175.727 176.094 -0.183 0.000 1.036 142 V CA -0.604 61.605 62.300 -0.151 0.000 0.840 142 V CB 1.112 32.646 31.823 -0.481 0.000 1.036 142 V HN 0.382 nan 8.190 nan 0.000 0.466 143 V N 7.911 127.568 119.914 -0.428 0.000 2.614 143 V HA 0.486 4.606 4.120 0.000 0.000 0.291 143 V C 0.291 176.275 176.094 -0.183 0.000 1.049 143 V CA 0.011 61.979 62.300 -0.553 0.000 1.038 143 V CB 0.975 31.977 31.823 -1.367 0.000 0.980 143 V HN 0.856 nan 8.190 nan 0.000 0.481 144 L N 5.788 126.895 121.223 -0.193 0.000 2.469 144 L HA 0.518 4.858 4.340 0.000 0.000 0.256 144 L C -2.726 173.968 176.870 -0.294 0.000 1.006 144 L CA -1.766 52.866 54.840 -0.347 0.000 0.832 144 L CB 3.219 45.175 42.059 -0.173 0.000 1.421 144 L HN 0.378 nan 8.230 nan 0.000 0.410 145 P HA 0.152 nan 4.420 nan 0.000 0.281 145 P C -0.614 176.655 177.300 -0.052 0.000 1.286 145 P CA -0.446 62.581 63.100 -0.122 0.000 0.772 145 P CB 0.835 32.475 31.700 -0.099 0.000 0.862 146 M N 0.916 120.516 119.600 0.000 0.000 2.198 146 M HA 0.105 4.585 4.480 0.000 0.000 0.292 146 M C 0.576 176.884 176.300 0.013 0.000 1.150 146 M CA 0.422 55.728 55.300 0.009 0.000 1.168 146 M CB -0.437 32.180 32.600 0.028 0.000 1.388 146 M HN 0.276 nan 8.290 nan 0.000 0.447 147 E N -0.556 119.648 120.200 0.006 0.000 2.805 147 E HA -0.191 4.159 4.350 0.000 0.000 0.266 147 E C -1.240 175.365 176.600 0.009 0.000 1.092 147 E CA 1.198 57.603 56.400 0.008 0.000 0.781 147 E CB -0.689 29.024 29.700 0.021 0.000 1.379 147 E HN 0.632 nan 8.360 nan 0.000 0.433 148 M N -0.499 119.101 119.600 -0.001 0.000 2.464 148 M HA 0.235 4.715 4.480 0.000 0.000 0.308 148 M C -0.409 175.885 176.300 -0.010 0.000 1.127 148 M CA -0.590 54.712 55.300 0.003 0.000 0.913 148 M CB 2.057 34.662 32.600 0.008 0.000 1.689 148 M HN -0.204 nan 8.290 nan 0.000 0.445 149 T N 4.511 119.064 114.554 -0.002 0.000 2.775 149 T HA 0.407 4.757 4.350 0.000 0.000 0.287 149 T C 0.016 174.709 174.700 -0.012 0.000 0.909 149 T CA 0.076 62.170 62.100 -0.009 0.000 1.081 149 T CB -0.697 68.169 68.868 -0.003 0.000 0.891 149 T HN 0.361 nan 8.240 nan 0.000 0.544 150 I N 2.849 123.403 120.570 -0.027 0.000 2.566 150 I HA 0.491 4.661 4.170 0.000 0.000 0.303 150 I C 0.660 176.748 176.117 -0.049 0.000 0.983 150 I CA -1.044 60.232 61.300 -0.040 0.000 1.235 150 I CB 1.365 39.328 38.000 -0.061 0.000 1.386 150 I HN 0.331 nan 8.210 nan 0.000 0.494 151 R N 6.114 126.577 120.500 -0.063 0.000 2.337 151 R HA 0.479 4.819 4.340 0.000 0.000 0.319 151 R C -1.275 174.949 176.300 -0.127 0.000 0.954 151 R CA -0.678 55.376 56.100 -0.077 0.000 0.840 151 R CB 1.032 31.295 30.300 -0.063 0.000 1.164 151 R HN 0.550 nan 8.270 nan 0.000 0.472 152 M N 5.320 124.825 119.600 -0.159 0.000 2.314 152 M HA 0.373 4.853 4.480 0.000 0.000 0.342 152 M C -0.586 175.570 176.300 -0.240 0.000 1.171 152 M CA -0.668 54.469 55.300 -0.272 0.000 1.098 152 M CB 1.449 33.820 32.600 -0.383 0.000 1.559 152 M HN 0.551 nan 8.290 nan 0.000 0.459 153 L N 3.188 124.244 121.223 -0.277 0.000 2.415 153 L HA 0.469 4.809 4.340 0.000 0.000 0.268 153 L C -0.802 175.917 176.870 -0.251 0.000 0.984 153 L CA -0.798 53.917 54.840 -0.208 0.000 0.853 153 L CB 1.759 43.724 42.059 -0.156 0.000 1.215 153 L HN 0.353 nan 8.230 nan 0.000 0.419 154 V N 1.901 121.689 119.914 -0.211 0.000 2.509 154 V HA 0.618 4.738 4.120 0.000 0.000 0.284 154 V C 0.247 176.286 176.094 -0.091 0.000 1.047 154 V CA -0.042 62.151 62.300 -0.179 0.000 0.952 154 V CB 1.471 33.234 31.823 -0.100 0.000 0.988 154 V HN 0.832 nan 8.190 nan 0.000 0.469 155 S N 2.611 118.261 115.700 -0.083 0.000 2.790 155 S HA 0.818 5.288 4.470 0.000 0.000 0.292 155 S C -0.860 173.685 174.600 -0.092 0.000 1.197 155 S CA -0.001 58.154 58.200 -0.075 0.000 0.851 155 S CB 2.095 65.236 63.200 -0.098 0.000 1.217 155 S HN 1.046 nan 8.310 nan 0.000 0.526 156 S N -0.421 115.195 115.700 -0.140 0.000 2.579 156 S HA 0.531 5.001 4.470 0.000 0.000 0.272 156 S C -1.026 173.405 174.600 -0.281 0.000 1.141 156 S CA -0.450 57.607 58.200 -0.238 0.000 0.843 156 S CB 1.717 64.857 63.200 -0.101 0.000 1.122 156 S HN 0.701 nan 8.310 nan 0.000 0.468 157 E N 0.917 120.851 120.200 -0.443 0.000 2.501 157 E HA 0.157 4.507 4.350 0.000 0.000 0.200 157 E C -0.445 176.021 176.600 -0.223 0.000 1.016 157 E CA 0.112 56.319 56.400 -0.322 0.000 0.921 157 E CB 0.457 29.936 29.700 -0.369 0.000 1.034 157 E HN 0.731 nan 8.360 nan 0.000 0.468 158 D N -0.926 119.348 120.400 -0.211 0.000 2.425 158 D HA -0.030 4.610 4.640 0.000 0.000 0.104 158 D C 0.931 177.148 176.300 -0.139 0.000 1.395 158 D CA 0.083 53.989 54.000 -0.156 0.000 1.447 158 D CB -0.272 40.424 40.800 -0.174 0.000 2.239 158 D HN -0.052 nan 8.370 nan 0.000 0.193 159 V N -0.564 119.252 119.914 -0.163 0.000 3.613 159 V HA 0.591 4.711 4.120 0.000 0.000 0.283 159 V C 0.527 176.471 176.094 -0.250 0.000 1.052 159 V CA -1.029 61.148 62.300 -0.205 0.000 0.937 159 V CB -0.002 31.673 31.823 -0.247 0.000 1.241 159 V HN 0.287 nan 8.190 nan 0.000 0.429 160 L N 0.996 122.032 121.223 -0.312 0.000 2.357 160 L HA 0.611 4.951 4.340 0.000 0.000 0.273 160 L C 0.109 176.679 176.870 -0.501 0.000 1.080 160 L CA -0.243 54.440 54.840 -0.262 0.000 0.803 160 L CB 0.820 42.782 42.059 -0.163 0.000 1.174 160 L HN 0.733 nan 8.230 nan 0.000 0.443 161 H N 0.342 119.369 119.070 -0.072 0.000 2.959 161 H HA 0.480 5.036 4.556 0.000 0.000 0.296 161 H C -1.251 174.179 175.328 0.170 0.000 1.421 161 H CA -0.747 55.289 56.048 -0.019 0.000 1.206 161 H CB 2.306 31.898 29.762 -0.284 0.000 1.891 161 H HN 0.413 nan 8.280 nan 0.000 0.573 162 S N 0.295 116.295 115.700 0.500 0.000 2.668 162 S HA 0.170 4.640 4.470 0.000 0.000 0.277 162 S C -1.822 173.098 174.600 0.535 0.000 1.170 162 S CA -0.640 57.813 58.200 0.421 0.000 0.994 162 S CB 0.525 63.865 63.200 0.233 0.000 1.051 162 S HN 0.467 nan 8.310 nan 0.000 0.484 163 W N 5.671 127.084 121.300 0.188 0.000 2.358 163 W HA 0.645 5.305 4.660 0.000 0.000 0.307 163 W C -0.138 176.318 176.519 -0.105 0.000 1.203 163 W CA 0.025 57.253 57.345 -0.196 0.000 1.279 163 W CB 0.537 29.750 29.460 -0.412 0.000 1.264 163 W HN 0.799 nan 8.180 nan 0.000 0.474 164 A N 4.099 126.647 122.820 -0.454 0.000 2.454 164 A HA 0.852 5.172 4.320 0.000 0.000 0.302 164 A C -1.658 175.577 177.584 -0.582 0.000 1.079 164 A CA -0.769 51.047 52.037 -0.367 0.000 0.731 164 A CB 1.933 20.849 19.000 -0.139 0.000 1.299 164 A HN 0.480 nan 8.150 nan 0.000 0.413 165 V N 2.773 122.444 119.914 -0.405 0.000 2.881 165 V HA 0.186 4.306 4.120 0.000 0.000 0.254 165 V C -2.177 173.816 176.094 -0.167 0.000 0.880 165 V CA -0.646 61.459 62.300 -0.325 0.000 0.926 165 V CB 0.996 32.558 31.823 -0.434 0.000 1.033 165 V HN 0.719 nan 8.190 nan 0.000 0.501 166 P HA -0.247 nan 4.420 nan 0.000 0.216 166 P C 1.859 179.115 177.300 -0.072 0.000 1.167 166 P CA 2.534 65.599 63.100 -0.058 0.000 0.933 166 P CB 0.133 31.832 31.700 -0.002 0.000 0.793 167 S N -0.473 115.204 115.700 -0.038 0.000 2.400 167 S HA -0.201 4.269 4.470 0.000 0.000 0.234 167 S C 1.863 176.366 174.600 -0.162 0.000 1.049 167 S CA 1.528 59.690 58.200 -0.064 0.000 1.039 167 S CB -1.470 61.730 63.200 0.000 0.000 0.856 167 S HN 0.148 nan 8.310 nan 0.000 0.465 168 L N 0.552 121.668 121.223 -0.178 0.000 2.375 168 L HA 0.246 4.586 4.340 0.000 0.000 0.215 168 L C 1.635 178.420 176.870 -0.141 0.000 1.108 168 L CA 0.436 55.166 54.840 -0.183 0.000 0.830 168 L CB -0.814 41.146 42.059 -0.166 0.000 0.959 168 L HN 0.569 nan 8.230 nan 0.000 0.457 169 G N 1.300 110.018 108.800 -0.136 0.000 2.255 169 G HA2 -0.214 3.746 3.960 0.000 0.000 0.239 169 G HA3 -0.214 3.746 3.960 0.000 0.000 0.239 169 G C -0.303 174.541 174.900 -0.094 0.000 1.083 169 G CA -0.221 44.798 45.100 -0.136 0.000 0.826 169 G HN 0.214 nan 8.290 nan 0.000 0.493 170 L N -1.137 120.038 121.223 -0.080 0.000 2.354 170 L HA 0.973 5.313 4.340 0.000 0.000 0.269 170 L C -0.068 176.782 176.870 -0.033 0.000 1.005 170 L CA -1.316 53.507 54.840 -0.029 0.000 0.819 170 L CB 2.529 44.610 42.059 0.036 0.000 1.311 170 L HN 0.160 nan 8.230 nan 0.000 0.423 171 K N 0.686 121.099 120.400 0.022 0.000 2.582 171 K HA 0.573 4.893 4.320 0.000 0.000 0.259 171 K C -1.733 174.914 176.600 0.079 0.000 0.973 171 K CA -0.131 56.182 56.287 0.042 0.000 0.880 171 K CB 2.021 34.533 32.500 0.019 0.000 1.310 171 K HN 0.618 nan 8.250 nan 0.000 0.443 172 T N 3.423 118.058 114.554 0.134 0.000 3.143 172 T HA 0.240 4.590 4.350 0.000 0.000 0.312 172 T C -1.394 173.396 174.700 0.150 0.000 0.986 172 T CA -0.762 61.406 62.100 0.114 0.000 1.024 172 T CB 0.995 69.926 68.868 0.105 0.000 1.030 172 T HN 0.564 nan 8.240 nan 0.000 0.448 173 D N 2.332 122.798 120.400 0.110 0.000 2.390 173 D HA 0.420 5.060 4.640 0.000 0.000 0.236 173 D C 0.157 176.534 176.300 0.129 0.000 1.189 173 D CA 0.114 54.188 54.000 0.123 0.000 0.887 173 D CB 0.534 41.370 40.800 0.061 0.000 1.198 173 D HN 0.665 nan 8.370 nan 0.000 0.444 174 A N 1.874 124.790 122.820 0.159 0.000 2.267 174 A HA 0.561 4.881 4.320 0.000 0.000 0.315 174 A C -0.415 177.193 177.584 0.041 0.000 1.297 174 A CA -0.590 51.525 52.037 0.131 0.000 0.865 174 A CB -0.015 19.136 19.000 0.252 0.000 1.165 174 A HN 0.464 nan 8.150 nan 0.000 0.513 175 I N 4.447 125.016 120.570 -0.001 0.000 2.389 175 I HA 0.339 4.509 4.170 0.000 0.000 0.288 175 I C -2.219 173.867 176.117 -0.051 0.000 0.999 175 I CA -2.424 58.857 61.300 -0.032 0.000 1.129 175 I CB 2.380 40.363 38.000 -0.028 0.000 1.288 175 I HN 0.403 nan 8.210 nan 0.000 0.444 176 P HA -0.003 nan 4.420 nan 0.000 0.262 176 P C 0.864 178.127 177.300 -0.061 0.000 1.182 176 P CA 0.723 63.777 63.100 -0.076 0.000 0.761 176 P CB 0.586 32.237 31.700 -0.082 0.000 0.795 177 G N 1.713 110.476 108.800 -0.061 0.000 2.148 177 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 177 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 177 G C 0.215 175.088 174.900 -0.045 0.000 0.981 177 G CA 0.085 45.155 45.100 -0.050 0.000 0.670 177 G HN 0.781 nan 8.290 nan 0.000 0.528 178 R N -0.662 119.809 120.500 -0.049 0.000 2.795 178 R HA 0.748 5.088 4.340 0.000 0.000 0.275 178 R C -1.042 175.227 176.300 -0.051 0.000 0.981 178 R CA -1.036 55.038 56.100 -0.044 0.000 0.917 178 R CB 0.971 31.248 30.300 -0.037 0.000 1.202 178 R HN 0.127 nan 8.270 nan 0.000 0.469 179 L N 3.986 125.180 121.223 -0.049 0.000 2.353 179 L HA 0.397 4.737 4.340 0.000 0.000 0.270 179 L C -0.894 175.943 176.870 -0.055 0.000 1.003 179 L CA -0.852 53.953 54.840 -0.060 0.000 0.862 179 L CB 1.562 43.585 42.059 -0.061 0.000 1.221 179 L HN 0.547 nan 8.230 nan 0.000 0.430 180 N N 3.050 121.717 118.700 -0.055 0.000 2.479 180 N HA 0.239 4.979 4.740 0.000 0.000 0.285 180 N C -0.547 174.924 175.510 -0.063 0.000 1.075 180 N CA -0.234 52.788 53.050 -0.046 0.000 0.967 180 N CB 2.167 40.638 38.487 -0.026 0.000 1.137 180 N HN 0.541 nan 8.380 nan 0.000 0.472 181 Q N 0.516 120.282 119.800 -0.056 0.000 2.226 181 Q HA 0.587 4.927 4.340 0.000 0.000 0.256 181 Q C -0.990 174.978 176.000 -0.053 0.000 0.962 181 Q CA -0.486 55.278 55.803 -0.066 0.000 0.887 181 Q CB 1.277 29.982 28.738 -0.056 0.000 1.282 181 Q HN 0.523 nan 8.270 nan 0.000 0.449 182 T N 1.087 115.605 114.554 -0.060 0.000 3.047 182 T HA 0.336 4.686 4.350 0.000 0.000 0.340 182 T C -1.455 173.221 174.700 -0.039 0.000 1.421 182 T CA -0.480 61.599 62.100 -0.035 0.000 1.090 182 T CB 1.772 70.642 68.868 0.002 0.000 1.292 182 T HN 0.580 nan 8.240 nan 0.000 0.480 183 T N 4.273 118.811 114.554 -0.027 0.000 2.767 183 T HA 0.608 4.958 4.350 0.000 0.000 0.284 183 T C -0.345 174.346 174.700 -0.016 0.000 0.973 183 T CA -0.375 61.709 62.100 -0.028 0.000 0.996 183 T CB 0.635 69.487 68.868 -0.027 0.000 0.927 183 T HN 0.550 nan 8.240 nan 0.000 0.456 184 L N 4.179 125.393 121.223 -0.016 0.000 2.331 184 L HA 0.791 5.131 4.340 0.000 0.000 0.275 184 L C -0.585 176.268 176.870 -0.027 0.000 1.022 184 L CA -0.679 54.157 54.840 -0.006 0.000 0.812 184 L CB 1.398 43.469 42.059 0.020 0.000 1.257 184 L HN 0.503 nan 8.230 nan 0.000 0.435 185 M N 4.671 124.246 119.600 -0.041 0.000 2.516 185 M HA 0.133 4.613 4.480 0.000 0.000 0.168 185 M C -1.303 174.958 176.300 -0.065 0.000 0.973 185 M CA -0.034 55.239 55.300 -0.044 0.000 0.887 185 M CB 0.940 33.519 32.600 -0.035 0.000 3.022 185 M HN 0.624 nan 8.290 nan 0.000 0.377 186 S N 1.439 117.095 115.700 -0.073 0.000 2.601 186 S HA 0.637 5.107 4.470 0.000 0.000 0.271 186 S C 0.768 175.332 174.600 -0.061 0.000 1.305 186 S CA 0.321 58.458 58.200 -0.106 0.000 1.022 186 S CB 0.808 63.935 63.200 -0.122 0.000 0.940 186 S HN 0.699 nan 8.310 nan 0.000 0.525 187 S N 2.941 118.604 115.700 -0.063 0.000 2.711 187 S HA 0.506 4.976 4.470 0.000 0.000 0.247 187 S C -0.044 174.555 174.600 -0.002 0.000 1.079 187 S CA -0.758 57.428 58.200 -0.025 0.000 1.050 187 S CB -0.156 63.029 63.200 -0.023 0.000 0.885 187 S HN 0.726 nan 8.310 nan 0.000 0.498 188 R N 1.525 122.034 120.500 0.015 0.000 2.633 188 R HA 0.406 4.746 4.340 0.000 0.000 0.255 188 R C -3.338 173.044 176.300 0.135 0.000 1.106 188 R CA -1.002 55.138 56.100 0.066 0.000 0.959 188 R CB 1.904 32.249 30.300 0.076 0.000 1.259 188 R HN 0.113 nan 8.270 nan 0.000 0.453 189 P HA 0.542 nan 4.420 nan 0.000 0.279 189 P C -0.583 176.763 177.300 0.078 0.000 1.252 189 P CA -0.031 63.121 63.100 0.087 0.000 0.811 189 P CB 1.932 33.635 31.700 0.005 0.000 1.035 190 G N 0.444 109.222 108.800 -0.037 0.000 2.351 190 G HA2 0.274 4.234 3.960 0.000 0.000 0.279 190 G HA3 0.274 4.234 3.960 0.000 0.000 0.279 190 G C -2.033 172.562 174.900 -0.509 0.000 1.297 190 G CA -0.807 44.118 45.100 -0.293 0.000 0.886 190 G HN 0.457 nan 8.290 nan 0.000 0.493 191 L N 0.189 121.017 121.223 -0.659 0.000 2.322 191 L HA 0.646 4.986 4.340 0.000 0.000 0.281 191 L C -1.278 175.104 176.870 -0.813 0.000 1.014 191 L CA -0.818 53.689 54.840 -0.556 0.000 0.815 191 L CB 1.702 43.608 42.059 -0.255 0.000 1.247 191 L HN 0.503 nan 8.230 nan 0.000 0.421 192 Y N 2.007 122.234 120.300 -0.121 0.000 2.326 192 Y HA 0.480 5.030 4.550 0.000 0.000 0.329 192 Y C -0.496 175.347 175.900 -0.096 0.000 0.973 192 Y CA -0.875 57.217 58.100 -0.013 0.000 1.162 192 Y CB 1.254 39.686 38.460 -0.047 0.000 1.147 192 Y HN 0.292 nan 8.280 nan 0.000 0.456 193 Y N 1.123 121.450 120.300 0.046 0.000 2.376 193 Y HA 0.807 5.357 4.550 0.000 0.000 0.325 193 Y C 0.777 176.639 175.900 -0.064 0.000 1.199 193 Y CA -1.195 56.896 58.100 -0.015 0.000 1.206 193 Y CB 1.764 40.221 38.460 -0.006 0.000 1.229 193 Y HN 0.681 nan 8.280 nan 0.000 0.480 194 G N 0.541 109.361 108.800 0.034 0.000 2.684 194 G HA2 0.669 4.629 3.960 0.000 0.000 0.290 194 G HA3 0.669 4.629 3.960 0.000 0.000 0.290 194 G C -1.892 172.974 174.900 -0.057 0.000 1.425 194 G CA -1.001 44.040 45.100 -0.099 0.000 0.822 194 G HN 0.488 nan 8.290 nan 0.000 0.482 195 Q N -1.198 118.569 119.800 -0.056 0.000 2.456 195 Q HA 0.446 4.786 4.340 0.000 0.000 0.284 195 Q C -0.777 175.286 176.000 0.106 0.000 1.061 195 Q CA -0.795 55.031 55.803 0.038 0.000 0.799 195 Q CB 2.876 31.622 28.738 0.013 0.000 1.445 195 Q HN 0.742 nan 8.270 nan 0.000 0.411 196 C N 1.237 120.697 119.300 0.265 0.000 2.648 196 C HA 0.171 4.631 4.460 0.000 0.000 0.406 196 C C 0.357 175.555 174.990 0.345 0.000 1.406 196 C CA 0.209 59.494 59.018 0.445 0.000 1.610 196 C CB -1.075 26.985 27.740 0.532 0.000 2.451 196 C HN 0.692 nan 8.230 nan 0.000 0.608 197 S N 4.172 120.066 115.700 0.322 0.000 2.560 197 S HA 0.352 4.822 4.470 0.000 0.000 0.227 197 S C -0.528 174.201 174.600 0.216 0.000 1.280 197 S CA -0.044 58.308 58.200 0.253 0.000 1.260 197 S CB -0.413 62.868 63.200 0.135 0.000 1.002 197 S HN 0.872 nan 8.310 nan 0.000 0.509 198 E N 1.310 121.642 120.200 0.219 0.000 2.506 198 E HA 0.232 4.582 4.350 0.000 0.000 0.308 198 E C -0.926 175.358 176.600 -0.527 0.000 0.931 198 E CA -0.360 55.989 56.400 -0.085 0.000 0.800 198 E CB 0.715 30.392 29.700 -0.038 0.000 1.292 198 E HN 0.346 nan 8.360 nan 0.000 0.401 199 I N 4.625 124.768 120.570 -0.712 0.000 2.821 199 I HA -0.011 4.159 4.170 0.000 0.000 0.294 199 I C 0.569 176.406 176.117 -0.466 0.000 1.210 199 I CA 0.653 61.425 61.300 -0.880 0.000 1.430 199 I CB 0.149 37.913 38.000 -0.394 0.000 1.356 199 I HN 0.828 nan 8.210 nan 0.000 0.563 200 C N 4.980 124.097 119.300 -0.305 0.000 3.486 200 C HA 0.822 5.282 4.460 0.000 0.000 0.264 200 C C 0.526 175.669 174.990 0.255 0.000 1.756 200 C CA 0.015 58.962 59.018 -0.118 0.000 1.764 200 C CB -1.164 26.400 27.740 -0.294 0.000 3.238 200 C HN 1.292 nan 8.230 nan 0.000 0.524 201 G N 1.305 110.225 108.800 0.201 0.000 2.409 201 G HA2 0.069 4.029 3.960 0.000 0.000 0.421 201 G HA3 0.069 4.029 3.960 0.000 0.000 0.421 201 G C 0.507 175.429 174.900 0.036 0.000 1.259 201 G CA -0.012 45.260 45.100 0.287 0.000 1.011 201 G HN 0.464 nan 8.290 nan 0.000 0.497 202 S N 0.070 115.648 115.700 -0.203 0.000 2.381 202 S HA -0.192 4.278 4.470 0.000 0.000 0.230 202 S C 1.431 175.723 174.600 -0.514 0.000 1.052 202 S CA 2.272 60.226 58.200 -0.410 0.000 1.068 202 S CB -0.323 62.592 63.200 -0.476 0.000 0.918 202 S HN 0.643 nan 8.310 nan 0.000 0.448 203 N N 0.200 118.212 118.700 -1.147 0.000 2.546 203 N HA 0.184 4.924 4.740 0.000 0.000 0.286 203 N C 0.723 176.050 175.510 -0.304 0.000 1.259 203 N CA -0.094 52.615 53.050 -0.569 0.000 0.939 203 N CB 0.354 38.626 38.487 -0.358 0.000 1.243 203 N HN 0.330 nan 8.380 nan 0.000 0.511 204 H N 0.528 119.441 119.070 -0.262 0.000 2.422 204 H HA -0.048 4.508 4.556 0.000 0.000 0.298 204 H C 1.159 176.379 175.328 -0.179 0.000 1.098 204 H CA 1.690 57.710 56.048 -0.046 0.000 1.315 204 H CB 0.131 29.865 29.762 -0.046 0.000 1.382 204 H HN 0.131 nan 8.280 nan 0.000 0.523 205 S N -0.689 114.614 115.700 -0.662 0.000 2.562 205 S HA 0.041 4.511 4.470 0.000 0.000 0.221 205 S C -0.110 173.791 174.600 -1.164 0.000 0.975 205 S CA 0.100 57.657 58.200 -1.070 0.000 0.918 205 S CB -0.009 62.403 63.200 -1.314 0.000 0.772 205 S HN 0.320 nan 8.310 nan 0.000 0.531 206 F N 2.182 122.139 119.950 0.012 0.000 2.597 206 F HA 0.500 5.027 4.527 0.000 0.000 0.336 206 F C 0.125 176.035 175.800 0.184 0.000 1.432 206 F CA -1.110 56.941 58.000 0.084 0.000 1.120 206 F CB -0.152 38.879 39.000 0.051 0.000 1.253 206 F HN 0.080 nan 8.300 nan 0.000 0.546 207 M N 0.458 120.232 119.600 0.291 0.000 3.818 207 M HA 0.422 4.902 4.480 0.000 0.000 0.444 207 M C -3.348 173.227 176.300 0.460 0.000 1.948 207 M CA -1.330 54.185 55.300 0.358 0.000 0.529 207 M CB 1.260 34.017 32.600 0.260 0.000 1.861 207 M HN -0.218 nan 8.290 nan 0.000 0.502 208 P HA 0.494 nan 4.420 nan 0.000 0.277 208 P C -0.733 176.726 177.300 0.266 0.000 1.276 208 P CA -0.088 63.185 63.100 0.289 0.000 0.788 208 P CB 1.445 33.292 31.700 0.245 0.000 1.114 209 I N -0.651 119.957 120.570 0.064 0.000 2.499 209 I HA 0.288 4.458 4.170 0.000 0.000 0.288 209 I C -0.678 175.369 176.117 -0.117 0.000 1.048 209 I CA -0.923 60.334 61.300 -0.072 0.000 1.062 209 I CB 2.293 40.008 38.000 -0.474 0.000 1.238 209 I HN -0.040 nan 8.210 nan 0.000 0.426 210 V N 6.863 126.700 119.914 -0.128 0.000 2.531 210 V HA 0.449 4.569 4.120 0.000 0.000 0.301 210 V C -0.539 175.408 176.094 -0.246 0.000 1.034 210 V CA -0.604 61.494 62.300 -0.336 0.000 0.865 210 V CB 1.951 33.492 31.823 -0.469 0.000 0.995 210 V HN 0.367 nan 8.190 nan 0.000 0.424 211 L N 4.017 125.107 121.223 -0.222 0.000 2.282 211 L HA 0.530 4.870 4.340 0.000 0.000 0.288 211 L C 0.130 176.912 176.870 -0.147 0.000 1.033 211 L CA 0.181 54.960 54.840 -0.102 0.000 0.807 211 L CB 1.458 43.542 42.059 0.041 0.000 1.209 211 L HN 0.739 nan 8.230 nan 0.000 0.423 212 E N 4.068 124.169 120.200 -0.165 0.000 2.114 212 E HA 0.447 4.797 4.350 0.000 0.000 0.266 212 E C -1.545 174.980 176.600 -0.124 0.000 0.896 212 E CA -0.671 55.618 56.400 -0.184 0.000 0.750 212 E CB 0.862 30.418 29.700 -0.239 0.000 1.121 212 E HN 0.430 nan 8.360 nan 0.000 0.413 213 L N 5.512 126.703 121.223 -0.053 0.000 2.265 213 L HA 0.407 4.747 4.340 0.000 0.000 0.289 213 L C -0.397 176.458 176.870 -0.025 0.000 1.033 213 L CA -0.577 54.257 54.840 -0.009 0.000 0.814 213 L CB 1.351 43.464 42.059 0.091 0.000 1.203 213 L HN 0.351 nan 8.230 nan 0.000 0.423 214 V N 1.450 121.354 119.914 -0.017 0.000 3.141 214 V HA 0.764 4.884 4.120 0.000 0.000 0.312 214 V C -2.724 173.412 176.094 0.070 0.000 1.157 214 V CA -2.850 59.438 62.300 -0.020 0.000 1.041 214 V CB 1.828 33.632 31.823 -0.031 0.000 1.071 214 V HN 0.381 nan 8.190 nan 0.000 0.441 215 P HA 0.197 nan 4.420 nan 0.000 0.269 215 P C 1.211 178.696 177.300 0.308 0.000 1.209 215 P CA -0.109 63.103 63.100 0.188 0.000 0.776 215 P CB 0.626 32.455 31.700 0.215 0.000 0.876 216 L N 2.657 124.035 121.223 0.258 0.000 2.026 216 L HA -0.357 3.983 4.340 0.000 0.000 0.231 216 L C 2.357 179.416 176.870 0.315 0.000 1.095 216 L CA 2.182 57.211 54.840 0.315 0.000 0.810 216 L CB -0.451 41.739 42.059 0.219 0.000 0.909 216 L HN 0.540 nan 8.230 nan 0.000 0.444 217 K N -0.765 119.761 120.400 0.210 0.000 2.052 217 K HA -0.289 4.031 4.320 0.000 0.000 0.215 217 K C 1.986 178.614 176.600 0.046 0.000 1.053 217 K CA 2.587 58.915 56.287 0.068 0.000 0.934 217 K CB -0.536 31.943 32.500 -0.035 0.000 0.717 217 K HN 0.369 nan 8.250 nan 0.000 0.450 218 Y N -0.405 119.971 120.300 0.127 0.000 2.373 218 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 218 Y C 2.113 178.149 175.900 0.227 0.000 1.129 218 Y CA 0.985 59.169 58.100 0.140 0.000 1.226 218 Y CB -0.456 38.077 38.460 0.121 0.000 1.000 218 Y HN 0.175 nan 8.280 nan 0.000 0.549 219 F N 1.680 121.807 119.950 0.295 0.000 2.075 219 F HA -0.180 4.347 4.527 0.000 0.000 0.297 219 F C 2.051 178.023 175.800 0.286 0.000 1.113 219 F CA 1.685 59.867 58.000 0.303 0.000 1.218 219 F CB -0.591 38.551 39.000 0.238 0.000 0.984 219 F HN 0.100 nan 8.300 nan 0.000 0.472 220 E N 0.724 120.807 120.200 -0.194 0.000 2.070 220 E HA -0.268 4.082 4.350 0.000 0.000 0.197 220 E C 2.110 178.557 176.600 -0.255 0.000 1.004 220 E CA 1.824 58.030 56.400 -0.323 0.000 0.805 220 E CB -0.592 29.018 29.700 -0.148 0.000 0.744 220 E HN 0.497 nan 8.360 nan 0.000 0.451 221 K N 0.327 120.652 120.400 -0.125 0.000 2.057 221 K HA -0.174 4.146 4.320 0.000 0.000 0.207 221 K C 1.917 178.435 176.600 -0.135 0.000 1.049 221 K CA 1.497 57.713 56.287 -0.118 0.000 0.931 221 K CB -0.338 32.115 32.500 -0.079 0.000 0.714 221 K HN 0.200 nan 8.250 nan 0.000 0.440 222 W N 2.006 123.227 121.300 -0.130 0.000 2.333 222 W HA -0.251 4.409 4.660 0.000 0.000 0.316 222 W C 2.509 178.909 176.519 -0.198 0.000 1.215 222 W CA 1.994 59.271 57.345 -0.114 0.000 1.278 222 W CB -0.830 28.614 29.460 -0.027 0.000 1.154 222 W HN 0.011 nan 8.180 nan 0.000 0.486 223 S N 0.464 115.655 115.700 -0.849 0.000 2.368 223 S HA -0.323 4.147 4.470 0.000 0.000 0.226 223 S C 2.052 176.188 174.600 -0.774 0.000 1.044 223 S CA 2.815 60.352 58.200 -1.105 0.000 1.062 223 S CB -1.103 61.607 63.200 -0.817 0.000 0.931 223 S HN 0.461 nan 8.310 nan 0.000 0.440 224 A N 1.096 123.617 122.820 -0.499 0.000 1.877 224 A HA -0.049 4.271 4.320 0.000 0.000 0.216 224 A C 2.468 179.859 177.584 -0.320 0.000 1.186 224 A CA 2.302 54.142 52.037 -0.330 0.000 0.620 224 A CB -1.289 17.569 19.000 -0.236 0.000 0.822 224 A HN 0.902 nan 8.150 nan 0.000 0.443 225 S N -1.331 114.159 115.700 -0.350 0.000 2.442 225 S HA -0.147 4.323 4.470 0.000 0.000 0.236 225 S C 1.677 176.072 174.600 -0.341 0.000 1.007 225 S CA 1.748 59.779 58.200 -0.282 0.000 0.965 225 S CB -0.388 62.674 63.200 -0.230 0.000 0.773 225 S HN 0.323 nan 8.310 nan 0.000 0.504 226 M N 0.488 119.750 119.600 -0.562 0.000 2.562 226 M HA 0.453 4.933 4.480 0.000 0.000 0.257 226 M C -0.266 175.855 176.300 -0.298 0.000 1.099 226 M CA 0.091 55.063 55.300 -0.547 0.000 1.099 226 M CB -0.867 31.100 32.600 -1.055 0.000 1.427 226 M HN 0.414 nan 8.290 nan 0.000 0.489 227 L N 0.000 121.067 121.223 -0.260 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 42.013 42.059 -0.076 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502