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 3dux_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXXQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.053 0.000 1.063 16 I CA 0.000 61.333 61.300 0.055 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 V N 5.676 125.629 119.914 0.064 0.000 2.439 17 V HA 0.421 4.509 4.120 -0.054 0.000 0.282 17 V C 0.882 177.011 176.094 0.057 0.000 1.039 17 V CA -0.286 62.048 62.300 0.057 0.000 0.913 17 V CB 1.193 33.051 31.823 0.058 0.000 0.983 17 V HN 0.869 nan 8.190 nan 0.000 0.460 18 E N 1.490 121.716 120.200 0.043 0.000 2.791 18 E HA -0.185 4.133 4.350 -0.054 0.000 0.271 18 E C 0.646 177.270 176.600 0.042 0.000 1.044 18 E CA 0.997 57.420 56.400 0.038 0.000 0.814 18 E CB -1.230 28.495 29.700 0.042 0.000 1.400 18 E HN 1.004 nan 8.360 nan 0.000 0.423 19 G N 0.108 108.929 108.800 0.036 0.000 2.574 19 G HA2 0.629 4.557 3.960 -0.054 0.000 0.248 19 G HA3 0.629 4.557 3.960 -0.054 0.000 0.248 19 G C 0.054 174.961 174.900 0.013 0.000 1.422 19 G CA 0.424 45.540 45.100 0.027 0.000 1.051 19 G HN 0.390 nan 8.290 nan 0.000 0.560 20 S N -1.389 114.312 115.700 0.002 0.000 2.651 20 S HA 0.470 4.907 4.470 -0.054 0.000 0.279 20 S C -1.619 172.974 174.600 -0.012 0.000 1.148 20 S CA -0.795 57.405 58.200 -0.001 0.000 0.837 20 S CB 1.985 65.187 63.200 0.005 0.000 1.138 20 S HN 0.339 nan 8.310 nan 0.000 0.478 21 D N 1.905 122.305 120.400 0.000 0.000 2.455 21 D HA 0.503 5.111 4.640 -0.054 0.000 0.241 21 D C 0.651 176.965 176.300 0.022 0.000 1.138 21 D CA 0.472 54.476 54.000 0.007 0.000 0.877 21 D CB 0.973 41.798 40.800 0.040 0.000 1.187 21 D HN 0.863 nan 8.370 nan 0.000 0.451 22 A N 2.854 125.690 122.820 0.028 0.000 2.406 22 A HA 0.124 4.411 4.320 -0.054 0.000 0.243 22 A C 0.556 178.189 177.584 0.083 0.000 1.082 22 A CA -0.246 51.808 52.037 0.029 0.000 0.786 22 A CB 0.229 19.224 19.000 -0.009 0.000 1.029 22 A HN 0.553 nan 8.150 nan 0.000 0.495 23 E N 0.460 120.648 120.200 -0.021 0.000 2.373 23 E HA 0.218 4.536 4.350 -0.054 0.000 0.263 23 E C -0.247 176.267 176.600 -0.145 0.000 1.073 23 E CA -0.665 55.695 56.400 -0.068 0.000 0.894 23 E CB 0.537 30.195 29.700 -0.071 0.000 1.008 23 E HN 0.446 nan 8.360 nan 0.000 0.420 24 I N 1.895 122.334 120.570 -0.219 0.000 2.752 24 I HA -0.063 4.074 4.170 -0.054 0.000 0.289 24 I C 1.587 177.635 176.117 -0.116 0.000 1.197 24 I CA 1.112 62.273 61.300 -0.231 0.000 1.432 24 I CB -0.486 37.417 38.000 -0.162 0.000 1.359 24 I HN 0.924 nan 8.210 nan 0.000 0.571 25 G N 5.455 114.211 108.800 -0.072 0.000 2.168 25 G HA2 -0.368 3.559 3.960 -0.054 0.000 0.263 25 G HA3 -0.368 3.559 3.960 -0.054 0.000 0.263 25 G C 1.068 175.798 174.900 -0.283 0.000 0.977 25 G CA 0.680 45.696 45.100 -0.141 0.000 0.659 25 G HN 0.606 nan 8.290 nan 0.000 0.533 26 M N 0.041 119.475 119.600 -0.277 0.000 2.296 26 M HA 0.171 4.619 4.480 -0.054 0.000 0.265 26 M C 1.475 177.401 176.300 -0.624 0.000 1.064 26 M CA 1.886 56.970 55.300 -0.360 0.000 1.109 26 M CB 0.212 32.660 32.600 -0.254 0.000 1.396 26 M HN 0.363 nan 8.290 nan 0.000 0.430 27 S N 0.105 115.397 115.700 -0.681 0.000 2.359 27 S HA 0.323 4.760 4.470 -0.054 0.000 0.148 27 S C -2.105 171.853 174.600 -1.069 0.000 1.610 27 S CA -1.165 56.396 58.200 -1.065 0.000 1.274 27 S CB 0.517 63.358 63.200 -0.598 0.000 1.380 27 S HN 0.190 nan 8.310 nan 0.000 0.380 28 P HA 0.103 nan 4.420 nan 0.000 0.245 28 P C 0.646 177.770 177.300 -0.294 0.000 1.212 28 P CA 0.133 62.919 63.100 -0.524 0.000 0.774 28 P CB -0.386 31.077 31.700 -0.394 0.000 0.999 29 W N -1.007 120.278 121.300 -0.024 0.000 3.197 29 W HA 0.398 5.031 4.660 -0.046 0.000 0.274 29 W C 0.633 177.176 176.519 0.040 0.000 1.297 29 W CA -0.573 56.772 57.345 -0.002 0.000 1.662 29 W CB -1.384 28.068 29.460 -0.013 0.000 1.106 29 W HN -0.163 nan 8.180 nan 0.000 0.663 30 Q N 2.135 121.955 119.800 0.033 0.000 2.300 30 Q HA 0.282 4.590 4.340 -0.054 0.000 0.280 30 Q C -0.714 175.429 176.000 0.238 0.000 1.033 30 Q CA 0.340 56.213 55.803 0.117 0.000 0.903 30 Q CB 0.875 29.573 28.738 -0.067 0.000 1.195 30 Q HN 0.111 nan 8.270 nan 0.000 0.386 31 V N 5.422 125.514 119.914 0.298 0.000 2.769 31 V HA 0.456 4.544 4.120 -0.054 0.000 0.312 31 V C -0.442 175.895 176.094 0.404 0.000 1.061 31 V CA -0.894 61.589 62.300 0.305 0.000 0.931 31 V CB 1.961 33.923 31.823 0.232 0.000 1.010 31 V HN 0.930 nan 8.190 nan 0.000 0.433 32 M N 4.769 124.546 119.600 0.295 0.000 2.149 32 M HA 0.529 4.976 4.480 -0.054 0.000 0.342 32 M C -1.343 175.053 176.300 0.160 0.000 1.068 32 M CA -0.563 54.858 55.300 0.202 0.000 0.991 32 M CB 1.167 33.644 32.600 -0.205 0.000 1.596 32 M HN 0.611 nan 8.290 nan 0.000 0.439 33 L N 5.799 127.128 121.223 0.178 0.000 2.313 33 L HA 0.352 4.660 4.340 -0.054 0.000 0.282 33 L C -1.625 175.353 176.870 0.180 0.000 1.092 33 L CA -0.043 54.887 54.840 0.151 0.000 0.831 33 L CB 0.448 42.574 42.059 0.111 0.000 1.159 33 L HN 0.760 nan 8.230 nan 0.000 0.442 34 F N 5.399 125.344 119.950 -0.008 0.000 2.477 34 F HA 0.419 4.924 4.527 -0.036 0.000 0.335 34 F C 0.453 176.239 175.800 -0.022 0.000 1.130 34 F CA -0.703 57.279 58.000 -0.030 0.000 0.948 34 F CB 1.169 40.139 39.000 -0.049 0.000 1.154 34 F HN 0.490 nan 8.300 nan 0.000 0.439 35 R N 2.115 122.268 120.500 -0.579 0.000 2.879 35 R HA 0.262 4.570 4.340 -0.054 0.000 0.219 35 R C -0.190 175.844 176.300 -0.444 0.000 1.167 35 R CA -0.328 55.533 56.100 -0.398 0.000 1.062 35 R CB 0.463 30.566 30.300 -0.328 0.000 1.093 35 R HN 0.607 nan 8.270 nan 0.000 0.510 36 S N 1.541 117.171 115.700 -0.118 0.000 2.481 36 S HA 0.155 4.592 4.470 -0.054 0.000 0.282 36 S C -1.957 172.585 174.600 -0.097 0.000 1.243 36 S CA -1.432 56.713 58.200 -0.093 0.000 1.078 36 S CB 0.246 63.413 63.200 -0.057 0.000 0.916 36 S HN 0.345 nan 8.310 nan 0.000 0.495 37 P HA 0.196 nan 4.420 nan 0.000 0.277 37 P C -0.943 176.242 177.300 -0.192 0.000 1.240 37 P CA -0.557 62.479 63.100 -0.107 0.000 0.798 37 P CB 0.455 32.108 31.700 -0.079 0.000 0.979 38 Q N 1.548 121.242 119.800 -0.177 0.000 2.262 38 Q HA 0.175 4.483 4.340 -0.054 0.000 0.272 38 Q C 0.270 176.043 176.000 -0.378 0.000 1.076 38 Q CA 0.534 56.140 55.803 -0.330 0.000 0.905 38 Q CB 0.305 29.070 28.738 0.045 0.000 1.182 38 Q HN 0.531 nan 8.270 nan 0.000 0.390 39 E N 1.419 121.114 120.200 -0.841 0.000 2.392 39 E HA 0.235 4.552 4.350 -0.054 0.000 0.281 39 E C -1.555 174.801 176.600 -0.407 0.000 1.088 39 E CA -0.994 55.171 56.400 -0.392 0.000 0.850 39 E CB 0.471 30.049 29.700 -0.203 0.000 1.267 39 E HN 0.333 nan 8.360 nan 0.000 0.438 40 L N 2.185 123.379 121.223 -0.048 0.000 2.477 40 L HA 0.200 4.507 4.340 -0.054 0.000 0.272 40 L C -0.214 176.660 176.870 0.007 0.000 1.157 40 L CA 0.195 55.069 54.840 0.056 0.000 0.889 40 L CB 0.488 42.602 42.059 0.092 0.000 1.158 40 L HN 0.840 nan 8.230 nan 0.000 0.473 41 L N 4.092 125.328 121.223 0.022 0.000 2.286 41 L HA 0.275 4.582 4.340 -0.054 0.000 0.203 41 L C 0.169 177.082 176.870 0.071 0.000 1.068 41 L CA 0.495 55.347 54.840 0.020 0.000 0.811 41 L CB 0.468 42.524 42.059 -0.004 0.000 0.989 41 L HN 0.754 nan 8.230 nan 0.000 0.467 42 c N -2.457 116.209 118.600 0.109 0.000 3.275 42 c HA 0.570 5.108 4.570 -0.054 0.000 0.340 42 c C 0.204 174.412 174.090 0.197 0.000 1.366 42 c CA -0.972 55.433 56.329 0.127 0.000 1.227 42 c CB 0.828 43.375 42.510 0.061 0.000 1.512 42 c HN 0.416 nan 8.230 nan 0.000 0.461 43 G N 0.258 109.180 108.800 0.203 0.000 2.502 43 G HA2 0.876 4.804 3.960 -0.054 0.000 0.305 43 G HA3 0.876 4.804 3.960 -0.054 0.000 0.305 43 G C -0.567 174.451 174.900 0.196 0.000 1.190 43 G CA 0.491 45.740 45.100 0.248 0.000 0.933 43 G HN 1.720 nan 8.290 nan 0.000 0.503 44 A N -0.731 122.220 122.820 0.218 0.000 2.483 44 A HA 0.848 5.135 4.320 -0.054 0.000 0.294 44 A C -0.430 177.290 177.584 0.226 0.000 1.077 44 A CA 0.137 52.294 52.037 0.199 0.000 0.633 44 A CB 0.951 20.062 19.000 0.185 0.000 1.318 44 A HN 2.133 nan 8.150 nan 0.000 0.455 45 S N -0.750 115.084 115.700 0.224 0.000 2.564 45 S HA 0.692 5.130 4.470 -0.054 0.000 0.274 45 S C -1.293 173.449 174.600 0.237 0.000 1.124 45 S CA -0.586 57.766 58.200 0.253 0.000 0.869 45 S CB 1.401 64.744 63.200 0.239 0.000 1.105 45 S HN 1.804 nan 8.310 nan 0.000 0.472 46 L N 2.753 124.131 121.223 0.258 0.000 2.281 46 L HA 0.565 4.872 4.340 -0.054 0.000 0.285 46 L C 0.500 177.478 176.870 0.181 0.000 1.074 46 L CA -0.315 54.658 54.840 0.223 0.000 0.817 46 L CB 0.550 42.732 42.059 0.206 0.000 1.168 46 L HN 0.859 nan 8.230 nan 0.000 0.434 47 I N 1.005 121.689 120.570 0.190 0.000 4.154 47 I HA 0.432 4.570 4.170 -0.054 0.000 0.334 47 I C 0.263 176.477 176.117 0.162 0.000 1.371 47 I CA 0.213 61.595 61.300 0.137 0.000 1.110 47 I CB 0.079 38.154 38.000 0.126 0.000 1.085 47 I HN 0.589 nan 8.210 nan 0.000 0.398 48 S N 0.382 116.231 115.700 0.248 0.000 2.683 48 S HA 0.183 4.621 4.470 -0.054 0.000 0.269 48 S C -0.245 174.592 174.600 0.396 0.000 1.165 48 S CA 0.011 58.397 58.200 0.310 0.000 0.840 48 S CB 0.817 64.208 63.200 0.317 0.000 1.169 48 S HN 0.232 nan 8.310 nan 0.000 0.490 49 D N -0.246 120.381 120.400 0.379 0.000 2.348 49 D HA 0.132 4.740 4.640 -0.054 0.000 0.216 49 D C 1.347 177.722 176.300 0.124 0.000 0.970 49 D CA 1.250 55.394 54.000 0.240 0.000 0.889 49 D CB -0.381 40.334 40.800 -0.141 0.000 0.912 49 D HN 0.790 nan 8.370 nan 0.000 0.524 50 R N -0.710 119.854 120.500 0.106 0.000 2.549 50 R HA 0.402 4.710 4.340 -0.054 0.000 0.344 50 R C -0.686 175.480 176.300 -0.222 0.000 0.979 50 R CA -0.411 55.632 56.100 -0.094 0.000 1.140 50 R CB -0.951 29.210 30.300 -0.232 0.000 1.377 50 R HN 0.189 nan 8.270 nan 0.000 0.541 51 W N -0.917 120.447 121.300 0.107 0.000 2.785 51 W HA 0.685 5.313 4.660 -0.054 0.000 0.333 51 W C -0.637 175.951 176.519 0.116 0.000 1.062 51 W CA -0.981 56.425 57.345 0.101 0.000 1.233 51 W CB 2.423 31.928 29.460 0.074 0.000 1.413 51 W HN -0.104 nan 8.180 nan 0.000 0.489 52 V N 4.199 124.338 119.914 0.374 0.000 2.735 52 V HA 0.473 4.561 4.120 -0.054 0.000 0.310 52 V C -1.044 175.224 176.094 0.290 0.000 1.061 52 V CA -1.072 61.395 62.300 0.279 0.000 0.913 52 V CB 1.773 33.723 31.823 0.211 0.000 1.005 52 V HN 0.337 nan 8.190 nan 0.000 0.428 53 L N 3.805 125.175 121.223 0.245 0.000 2.317 53 L HA 0.889 5.196 4.340 -0.054 0.000 0.281 53 L C -0.042 176.948 176.870 0.200 0.000 1.024 53 L CA 0.894 55.873 54.840 0.231 0.000 0.810 53 L CB 1.824 44.007 42.059 0.208 0.000 1.240 53 L HN 0.882 nan 8.230 nan 0.000 0.427 54 T N 2.629 117.291 114.554 0.180 0.000 2.645 54 T HA 0.808 5.125 4.350 -0.054 0.000 0.300 54 T C -1.419 173.321 174.700 0.067 0.000 1.210 54 T CA -0.022 62.149 62.100 0.119 0.000 1.034 54 T CB 1.120 70.044 68.868 0.095 0.000 1.537 54 T HN 0.842 nan 8.240 nan 0.000 0.492 55 A N 0.612 123.413 122.820 -0.032 0.000 2.331 55 A HA 0.715 5.002 4.320 -0.054 0.000 0.283 55 A C 1.478 178.929 177.584 -0.222 0.000 1.142 55 A CA 0.271 52.233 52.037 -0.125 0.000 0.812 55 A CB 0.304 19.141 19.000 -0.272 0.000 1.074 55 A HN 1.191 nan 8.150 nan 0.000 0.497 56 A N 1.442 124.087 122.820 -0.292 0.000 1.978 56 A HA -0.186 4.101 4.320 -0.054 0.000 0.220 56 A C 1.796 179.153 177.584 -0.378 0.000 1.170 56 A CA 1.867 53.611 52.037 -0.488 0.000 0.636 56 A CB -1.031 17.288 19.000 -1.135 0.000 0.810 56 A HN 1.096 nan 8.150 nan 0.000 0.448 57 H N -1.970 116.977 119.070 -0.205 0.000 2.521 57 H HA -0.073 4.451 4.556 -0.054 0.000 0.286 57 H C 1.836 177.184 175.328 0.033 0.000 1.034 57 H CA 1.298 57.374 56.048 0.047 0.000 1.278 57 H CB -0.799 29.066 29.762 0.173 0.000 1.386 57 H HN 0.418 nan 8.280 nan 0.000 0.567 58 c N 1.219 119.624 118.600 -0.324 0.000 2.432 58 c HA 0.127 4.665 4.570 -0.054 0.000 0.282 58 c C 1.487 175.546 174.090 -0.051 0.000 1.388 58 c CA 0.089 56.316 56.329 -0.170 0.000 1.777 58 c CB -0.859 41.543 42.510 -0.182 0.000 1.882 58 c HN 0.350 nan 8.230 nan 0.000 0.520 59 L N -0.876 120.316 121.223 -0.052 0.000 2.313 59 L HA 0.424 4.731 4.340 -0.054 0.000 0.268 59 L C 0.361 177.220 176.870 -0.018 0.000 1.010 59 L CA -0.059 54.764 54.840 -0.029 0.000 0.814 59 L CB 1.211 43.254 42.059 -0.026 0.000 1.304 59 L HN -0.123 nan 8.230 nan 0.000 0.441 60 T N -1.021 113.511 114.554 -0.036 0.000 2.923 60 T HA 0.159 4.476 4.350 -0.054 0.000 0.281 60 T C 0.780 175.457 174.700 -0.038 0.000 0.995 60 T CA -0.406 61.670 62.100 -0.040 0.000 0.985 60 T CB 1.359 70.203 68.868 -0.040 0.000 1.114 60 T HN 0.628 nan 8.240 nan 0.000 0.548 61 E N 1.077 121.250 120.200 -0.046 0.000 2.114 61 E HA -0.156 4.161 4.350 -0.054 0.000 0.199 61 E C 2.331 178.914 176.600 -0.029 0.000 1.008 61 E CA 2.266 58.641 56.400 -0.042 0.000 0.810 61 E CB -0.660 29.006 29.700 -0.057 0.000 0.739 61 E HN 0.726 nan 8.360 nan 0.000 0.456 62 N N 0.996 119.678 118.700 -0.030 0.000 2.512 62 N HA -0.108 4.599 4.740 -0.054 0.000 0.183 62 N C 1.116 176.612 175.510 -0.023 0.000 1.073 62 N CA 1.274 54.310 53.050 -0.024 0.000 0.911 62 N CB -0.488 37.984 38.487 -0.025 0.000 0.964 62 N HN 0.077 nan 8.380 nan 0.000 0.447 63 D N -0.435 119.949 120.400 -0.027 0.000 2.347 63 D HA 0.136 4.744 4.640 -0.054 0.000 0.215 63 D C 0.172 176.453 176.300 -0.032 0.000 0.976 63 D CA 0.467 54.446 54.000 -0.034 0.000 0.884 63 D CB 0.272 41.047 40.800 -0.041 0.000 0.915 63 D HN 0.603 nan 8.370 nan 0.000 0.526 64 L N -0.744 120.472 121.223 -0.012 0.000 2.359 64 L HA 0.543 4.850 4.340 -0.054 0.000 0.256 64 L C -0.614 176.286 176.870 0.049 0.000 1.026 64 L CA -1.017 53.828 54.840 0.008 0.000 0.828 64 L CB 1.867 43.934 42.059 0.013 0.000 1.406 64 L HN -0.347 nan 8.230 nan 0.000 0.413 65 L N 0.429 121.717 121.223 0.108 0.000 2.333 65 L HA 0.723 5.030 4.340 -0.054 0.000 0.263 65 L C -0.858 176.092 176.870 0.133 0.000 1.014 65 L CA -1.072 53.842 54.840 0.122 0.000 0.820 65 L CB 2.452 44.604 42.059 0.155 0.000 1.352 65 L HN 0.231 nan 8.230 nan 0.000 0.421 66 V N 1.743 121.714 119.914 0.095 0.000 2.398 66 V HA 0.463 4.550 4.120 -0.054 0.000 0.286 66 V C -0.346 175.788 176.094 0.067 0.000 1.026 66 V CA -0.440 61.917 62.300 0.095 0.000 0.868 66 V CB 1.539 33.417 31.823 0.091 0.000 0.982 66 V HN 0.623 nan 8.190 nan 0.000 0.443 67 R N 5.976 126.504 120.500 0.047 0.000 2.343 67 R HA 0.696 5.004 4.340 -0.054 0.000 0.320 67 R C -1.109 175.220 176.300 0.047 0.000 0.956 67 R CA -0.428 55.667 56.100 -0.008 0.000 0.836 67 R CB 1.792 32.005 30.300 -0.145 0.000 1.151 67 R HN 0.580 nan 8.270 nan 0.000 0.450 68 I N 0.574 121.185 120.570 0.068 0.000 2.646 68 I HA 0.431 4.568 4.170 -0.054 0.000 0.299 68 I C 0.975 177.153 176.117 0.102 0.000 1.036 68 I CA -0.590 60.780 61.300 0.117 0.000 1.074 68 I CB 2.160 40.239 38.000 0.131 0.000 1.258 68 I HN 0.885 nan 8.210 nan 0.000 0.430 69 G N 3.303 112.180 108.800 0.129 0.000 2.157 69 G HA2 -0.214 3.714 3.960 -0.054 0.000 0.248 69 G HA3 -0.214 3.714 3.960 -0.054 0.000 0.248 69 G C 0.136 175.091 174.900 0.091 0.000 0.979 69 G CA -0.321 44.850 45.100 0.119 0.000 0.650 69 G HN 0.582 nan 8.290 nan 0.000 0.529 70 K N -1.089 119.405 120.400 0.156 0.000 2.126 70 K HA 0.587 4.874 4.320 -0.054 0.000 0.257 70 K C 0.760 177.594 176.600 0.389 0.000 1.007 70 K CA -0.239 56.151 56.287 0.172 0.000 0.928 70 K CB 1.143 33.662 32.500 0.033 0.000 1.013 70 K HN 0.313 nan 8.250 nan 0.000 0.473 71 H N -0.380 118.811 119.070 0.202 0.000 2.074 71 H HA 0.113 4.625 4.556 -0.074 0.000 0.198 71 H C 0.078 175.602 175.328 0.326 0.000 0.938 71 H CA 0.271 56.454 56.048 0.224 0.000 1.125 71 H CB 0.167 29.954 29.762 0.042 0.000 1.195 71 H HN 0.487 nan 8.280 nan 0.000 0.430 72 S N 0.872 116.620 115.700 0.079 0.000 2.560 72 S HA 0.023 4.461 4.470 -0.054 0.000 0.284 72 S C 1.531 176.081 174.600 -0.084 0.000 1.327 72 S CA 0.059 58.253 58.200 -0.010 0.000 1.055 72 S CB 0.619 63.806 63.200 -0.022 0.000 0.868 72 S HN 0.534 nan 8.310 nan 0.000 0.506 73 R N 1.847 122.295 120.500 -0.088 0.000 2.061 73 R HA -0.081 4.227 4.340 -0.054 0.000 0.230 73 R C 2.106 178.226 176.300 -0.301 0.000 1.140 73 R CA 2.214 58.096 56.100 -0.363 0.000 0.940 73 R CB -0.782 29.489 30.300 -0.048 0.000 0.839 73 R HN 0.865 nan 8.270 nan 0.000 0.429 74 T N -2.596 111.878 114.554 -0.134 0.000 3.037 74 T HA 0.272 4.589 4.350 -0.054 0.000 0.252 74 T C 1.080 175.733 174.700 -0.080 0.000 1.073 74 T CA 0.232 62.280 62.100 -0.086 0.000 1.091 74 T CB -0.200 68.653 68.868 -0.024 0.000 0.935 74 T HN 0.301 nan 8.240 nan 0.000 0.488 75 R N 0.474 120.928 120.500 -0.076 0.000 2.641 75 R HA 0.556 4.864 4.340 -0.054 0.000 0.269 75 R C 0.003 176.277 176.300 -0.043 0.000 1.074 75 R CA -0.523 55.550 56.100 -0.044 0.000 1.133 75 R CB -0.607 29.667 30.300 -0.043 0.000 1.029 75 R HN 0.535 nan 8.270 nan 0.000 0.488 76 Y N 0.850 121.076 120.300 -0.124 0.000 2.455 76 Y HA 0.633 5.160 4.550 -0.039 0.000 0.398 76 Y C 0.571 176.406 175.900 -0.109 0.000 1.386 76 Y CA -0.709 57.308 58.100 -0.139 0.000 1.816 76 Y CB 0.856 39.246 38.460 -0.117 0.000 1.740 76 Y HN 0.832 nan 8.280 nan 0.000 0.612 77 R N 1.230 121.281 120.500 -0.748 0.000 2.764 77 R HA 0.189 4.496 4.340 -0.054 0.000 0.250 77 R C -1.046 175.085 176.300 -0.282 0.000 1.122 77 R CA -0.112 55.660 56.100 -0.546 0.000 1.022 77 R CB 0.358 30.517 30.300 -0.235 0.000 1.266 77 R HN 0.830 nan 8.270 nan 0.000 0.454 78 N N 1.768 120.353 118.700 -0.192 0.000 2.965 78 N HA -0.194 4.513 4.740 -0.054 0.000 0.232 78 N C 0.011 175.453 175.510 -0.112 0.000 0.913 78 N CA 2.058 55.047 53.050 -0.101 0.000 0.981 78 N CB -1.044 37.399 38.487 -0.073 0.000 1.077 78 N HN 0.626 nan 8.380 nan 0.000 0.589 79 I N -0.268 120.184 120.570 -0.197 0.000 3.669 79 I HA 0.048 4.186 4.170 -0.054 0.000 0.255 79 I C 0.894 176.930 176.117 -0.134 0.000 1.144 79 I CA -0.236 60.930 61.300 -0.224 0.000 1.447 79 I CB 0.025 37.761 38.000 -0.439 0.000 1.622 79 I HN 0.116 nan 8.210 nan 0.000 0.435 80 E N 3.275 123.359 120.200 -0.193 0.000 2.392 80 E HA 0.234 4.551 4.350 -0.054 0.000 0.259 80 E C -0.793 175.783 176.600 -0.040 0.000 1.108 80 E CA -0.318 56.020 56.400 -0.102 0.000 0.916 80 E CB 0.741 30.357 29.700 -0.139 0.000 0.989 80 E HN -0.021 nan 8.360 nan 0.000 0.432 81 K N 1.892 122.305 120.400 0.021 0.000 2.371 81 K HA 0.483 4.770 4.320 -0.054 0.000 0.251 81 K C -0.672 175.960 176.600 0.054 0.000 0.934 81 K CA -0.682 55.636 56.287 0.053 0.000 0.798 81 K CB 1.886 34.428 32.500 0.070 0.000 1.204 81 K HN 0.560 nan 8.250 nan 0.000 0.427 82 I N 1.464 122.070 120.570 0.060 0.000 2.406 82 I HA 0.276 4.413 4.170 -0.054 0.000 0.290 82 I C -0.228 175.911 176.117 0.036 0.000 0.999 82 I CA -0.524 60.800 61.300 0.040 0.000 1.124 82 I CB 1.955 39.973 38.000 0.029 0.000 1.289 82 I HN 0.338 nan 8.210 nan 0.000 0.441 83 S N 6.607 122.330 115.700 0.038 0.000 2.536 83 S HA 0.658 5.095 4.470 -0.054 0.000 0.298 83 S C -0.402 174.214 174.600 0.026 0.000 1.083 83 S CA -0.780 57.439 58.200 0.031 0.000 0.995 83 S CB 2.156 65.379 63.200 0.037 0.000 1.058 83 S HN 0.452 nan 8.310 nan 0.000 0.488 84 M N 2.512 122.117 119.600 0.009 0.000 2.409 84 M HA 0.440 4.888 4.480 -0.054 0.000 0.329 84 M C -1.157 175.134 176.300 -0.014 0.000 1.180 84 M CA -0.909 54.392 55.300 0.002 0.000 1.053 84 M CB 0.662 33.258 32.600 -0.007 0.000 1.586 84 M HN 0.225 nan 8.290 nan 0.000 0.461 85 L N 1.892 123.105 121.223 -0.016 0.000 2.292 85 L HA 0.216 4.524 4.340 -0.054 0.000 0.284 85 L C 1.101 177.937 176.870 -0.058 0.000 1.065 85 L CA 0.541 55.360 54.840 -0.036 0.000 0.806 85 L CB 0.700 42.743 42.059 -0.026 0.000 1.175 85 L HN 0.831 nan 8.230 nan 0.000 0.431 86 E N 2.764 122.913 120.200 -0.085 0.000 2.102 86 E HA 0.090 4.407 4.350 -0.054 0.000 0.190 86 E C 0.215 176.744 176.600 -0.119 0.000 0.971 86 E CA 1.066 57.410 56.400 -0.092 0.000 0.821 86 E CB 0.518 30.156 29.700 -0.104 0.000 0.777 86 E HN 0.575 nan 8.360 nan 0.000 0.460 87 K N 0.366 120.675 120.400 -0.151 0.000 2.557 87 K HA 0.509 4.797 4.320 -0.054 0.000 0.261 87 K C -1.233 175.211 176.600 -0.261 0.000 0.932 87 K CA -0.547 55.581 56.287 -0.265 0.000 0.829 87 K CB 0.830 33.094 32.500 -0.392 0.000 1.358 87 K HN 0.130 nan 8.250 nan 0.000 0.430 88 I N 2.050 122.430 120.570 -0.317 0.000 2.412 88 I HA 0.594 4.732 4.170 -0.054 0.000 0.296 88 I C -1.086 174.846 176.117 -0.308 0.000 0.987 88 I CA -1.194 60.007 61.300 -0.164 0.000 1.180 88 I CB 1.536 39.496 38.000 -0.067 0.000 1.340 88 I HN 0.710 nan 8.210 nan 0.000 0.455 89 Y N 6.140 126.531 120.300 0.152 0.000 2.326 89 Y HA 0.558 5.075 4.550 -0.055 0.000 0.329 89 Y C -0.179 175.945 175.900 0.374 0.000 0.973 89 Y CA -0.591 57.638 58.100 0.216 0.000 1.162 89 Y CB 1.334 39.906 38.460 0.187 0.000 1.147 89 Y HN 0.284 nan 8.280 nan 0.000 0.456 90 I N 2.509 123.318 120.570 0.398 0.000 2.460 90 I HA 0.215 4.353 4.170 -0.054 0.000 0.298 90 I C 0.040 176.230 176.117 0.122 0.000 0.989 90 I CA -1.033 60.406 61.300 0.232 0.000 1.173 90 I CB 1.363 39.439 38.000 0.127 0.000 1.338 90 I HN 0.663 nan 8.210 nan 0.000 0.456 91 H N 7.897 126.713 119.070 -0.424 0.000 3.167 91 H HA -0.014 4.509 4.556 -0.055 0.000 0.306 91 H C -1.426 173.784 175.328 -0.197 0.000 0.965 91 H CA -0.439 55.135 56.048 -0.790 0.000 1.408 91 H CB 0.887 30.164 29.762 -0.808 0.000 1.406 91 H HN 0.301 nan 8.280 nan 0.000 0.576 92 P HA -0.126 nan 4.420 nan 0.000 0.225 92 P C 0.268 177.673 177.300 0.175 0.000 1.148 92 P CA 1.235 64.386 63.100 0.086 0.000 0.779 92 P CB 0.402 32.135 31.700 0.055 0.000 0.780 93 R N -1.571 119.132 120.500 0.337 0.000 2.613 93 R HA 0.131 4.438 4.340 -0.054 0.000 0.361 93 R C 0.069 176.421 176.300 0.087 0.000 1.072 93 R CA -0.765 55.439 56.100 0.174 0.000 1.089 93 R CB -0.229 30.149 30.300 0.131 0.000 1.343 93 R HN 0.084 nan 8.270 nan 0.000 0.571 94 Y N 2.345 122.655 120.300 0.017 0.000 2.802 94 Y HA -0.088 4.430 4.550 -0.053 0.000 0.333 94 Y C 0.005 175.902 175.900 -0.006 0.000 1.244 94 Y CA -0.317 57.778 58.100 -0.008 0.000 1.558 94 Y CB 0.057 38.572 38.460 0.093 0.000 1.233 94 Y HN -0.060 nan 8.280 nan 0.000 0.547 95 N N 8.612 127.140 118.700 -0.288 0.000 2.949 95 N HA 0.045 4.752 4.740 -0.054 0.000 0.243 95 N C -0.351 174.798 175.510 -0.602 0.000 1.113 95 N CA -0.644 52.112 53.050 -0.490 0.000 0.980 95 N CB -0.231 38.084 38.487 -0.286 0.000 1.256 95 N HN 0.767 nan 8.380 nan 0.000 0.508 96 W N 3.238 124.013 121.300 -0.876 0.000 2.264 96 W HA 0.174 4.802 4.660 -0.053 0.000 0.445 96 W C 0.888 177.218 176.519 -0.314 0.000 0.720 96 W CA -0.560 56.422 57.345 -0.605 0.000 2.352 96 W CB -0.802 28.325 29.460 -0.554 0.000 0.851 96 W HN 0.503 nan 8.180 nan 0.000 0.582 97 E N 3.059 123.065 120.200 -0.323 0.000 2.149 97 E HA -0.335 3.983 4.350 -0.054 0.000 0.215 97 E C 0.927 177.350 176.600 -0.295 0.000 1.055 97 E CA 2.782 59.022 56.400 -0.266 0.000 0.870 97 E CB -0.061 29.493 29.700 -0.243 0.000 0.764 97 E HN 0.460 nan 8.360 nan 0.000 0.463 98 N N -1.186 117.333 118.700 -0.301 0.000 2.232 98 N HA 0.036 4.743 4.740 -0.054 0.000 0.240 98 N C -0.020 175.296 175.510 -0.324 0.000 1.307 98 N CA -0.080 52.732 53.050 -0.396 0.000 0.859 98 N CB 0.495 38.803 38.487 -0.297 0.000 1.260 98 N HN 0.126 nan 8.380 nan 0.000 0.501 99 L N 0.465 121.580 121.223 -0.181 0.000 4.040 99 L HA -0.200 4.107 4.340 -0.054 0.000 0.410 99 L C -0.525 176.435 176.870 0.151 0.000 1.187 99 L CA 0.255 55.132 54.840 0.062 0.000 0.956 99 L CB -2.376 39.735 42.059 0.086 0.000 2.022 99 L HN 0.396 nan 8.230 nan 0.000 0.897 100 D N 1.243 121.664 120.400 0.036 0.000 2.488 100 D HA 0.181 4.788 4.640 -0.054 0.000 0.238 100 D C 0.917 177.251 176.300 0.057 0.000 1.138 100 D CA 0.534 54.557 54.000 0.039 0.000 0.873 100 D CB 0.328 41.101 40.800 -0.044 0.000 1.183 100 D HN 0.276 nan 8.370 nan 0.000 0.458 101 R N 1.740 122.233 120.500 -0.012 0.000 3.332 101 R HA -0.204 4.103 4.340 -0.054 0.000 0.263 101 R C -0.783 175.500 176.300 -0.028 0.000 1.053 101 R CA 0.406 56.401 56.100 -0.174 0.000 0.705 101 R CB -1.633 28.339 30.300 -0.547 0.000 1.166 101 R HN 0.446 nan 8.270 nan 0.000 0.427 102 D N 1.464 121.918 120.400 0.090 0.000 2.551 102 D HA 0.342 4.949 4.640 -0.054 0.000 0.223 102 D C -0.190 176.098 176.300 -0.020 0.000 1.144 102 D CA 0.157 54.206 54.000 0.081 0.000 1.025 102 D CB 0.100 41.055 40.800 0.259 0.000 1.085 102 D HN 0.398 nan 8.370 nan 0.000 0.506 103 I N 1.030 121.520 120.570 -0.133 0.000 2.775 103 I HA 0.642 4.780 4.170 -0.054 0.000 0.295 103 I C -1.875 174.227 176.117 -0.025 0.000 1.287 103 I CA -0.568 60.719 61.300 -0.022 0.000 1.029 103 I CB 1.743 39.779 38.000 0.060 0.000 1.282 103 I HN 0.255 nan 8.210 nan 0.000 0.426 104 A N 7.083 129.999 122.820 0.161 0.000 2.549 104 A HA 0.827 5.115 4.320 -0.054 0.000 0.297 104 A C -2.043 175.796 177.584 0.425 0.000 1.061 104 A CA -0.520 51.695 52.037 0.295 0.000 0.690 104 A CB 1.703 20.780 19.000 0.128 0.000 1.287 104 A HN 0.625 nan 8.150 nan 0.000 0.402 105 L N 1.315 122.858 121.223 0.533 0.000 2.334 105 L HA 0.702 5.010 4.340 -0.054 0.000 0.273 105 L C -0.323 176.844 176.870 0.496 0.000 1.013 105 L CA -0.292 54.828 54.840 0.466 0.000 0.816 105 L CB 1.932 44.199 42.059 0.347 0.000 1.278 105 L HN 0.748 nan 8.230 nan 0.000 0.431 106 M N 3.079 122.945 119.600 0.444 0.000 2.326 106 M HA 0.401 4.848 4.480 -0.054 0.000 0.306 106 M C -0.796 175.600 176.300 0.159 0.000 1.054 106 M CA -0.485 54.977 55.300 0.270 0.000 0.922 106 M CB 2.328 35.023 32.600 0.158 0.000 1.632 106 M HN 0.353 nan 8.290 nan 0.000 0.436 107 K N 3.968 124.320 120.400 -0.078 0.000 2.183 107 K HA 0.610 4.898 4.320 -0.054 0.000 0.274 107 K C -1.259 175.169 176.600 -0.285 0.000 1.009 107 K CA -0.483 55.485 56.287 -0.532 0.000 0.888 107 K CB 1.000 33.065 32.500 -0.725 0.000 1.078 107 K HN 0.712 nan 8.250 nan 0.000 0.459 108 L N 4.858 125.909 121.223 -0.286 0.000 2.375 108 L HA 0.206 4.514 4.340 -0.054 0.000 0.271 108 L C 1.486 178.271 176.870 -0.142 0.000 1.107 108 L CA -0.600 54.152 54.840 -0.146 0.000 0.806 108 L CB 0.958 42.966 42.059 -0.085 0.000 1.146 108 L HN 0.670 nan 8.230 nan 0.000 0.447 109 K N 1.528 121.876 120.400 -0.087 0.000 2.057 109 K HA -0.105 4.182 4.320 -0.054 0.000 0.207 109 K C 0.649 177.212 176.600 -0.062 0.000 1.049 109 K CA 1.572 57.818 56.287 -0.069 0.000 0.931 109 K CB -0.262 32.212 32.500 -0.044 0.000 0.714 109 K HN 0.652 nan 8.250 nan 0.000 0.440 110 K N 1.768 122.136 120.400 -0.054 0.000 2.443 110 K HA 0.354 4.642 4.320 -0.054 0.000 0.251 110 K C -2.922 173.649 176.600 -0.048 0.000 0.972 110 K CA -1.979 54.281 56.287 -0.046 0.000 0.833 110 K CB 0.915 33.397 32.500 -0.030 0.000 1.317 110 K HN -0.172 nan 8.250 nan 0.000 0.441 111 P HA 0.289 nan 4.420 nan 0.000 0.271 111 P C -0.397 176.881 177.300 -0.037 0.000 1.218 111 P CA -0.347 62.721 63.100 -0.055 0.000 0.780 111 P CB 1.276 32.926 31.700 -0.083 0.000 0.901 112 V N 2.051 121.961 119.914 -0.006 0.000 2.567 112 V HA 0.521 4.608 4.120 -0.054 0.000 0.289 112 V C 0.056 176.136 176.094 -0.023 0.000 1.049 112 V CA -0.720 61.603 62.300 0.038 0.000 0.969 112 V CB 0.955 32.857 31.823 0.132 0.000 0.995 112 V HN 0.772 nan 8.190 nan 0.000 0.471 113 A N 6.714 129.539 122.820 0.008 0.000 2.409 113 A HA 0.587 4.875 4.320 -0.054 0.000 0.267 113 A C -0.339 177.338 177.584 0.155 0.000 1.127 113 A CA -0.276 51.750 52.037 -0.020 0.000 0.795 113 A CB -0.198 18.810 19.000 0.013 0.000 1.061 113 A HN 0.662 nan 8.150 nan 0.000 0.502 114 F N 1.701 121.674 119.950 0.038 0.000 2.444 114 F HA 0.516 5.009 4.527 -0.057 0.000 0.331 114 F C 1.311 177.149 175.800 0.063 0.000 1.167 114 F CA -0.027 58.006 58.000 0.055 0.000 1.262 114 F CB 0.778 39.805 39.000 0.044 0.000 1.196 114 F HN 0.788 nan 8.300 nan 0.000 0.583 115 S N -0.603 115.259 115.700 0.269 0.000 2.724 115 S HA 0.311 4.748 4.470 -0.054 0.000 0.278 115 S C 0.011 174.581 174.600 -0.050 0.000 1.190 115 S CA -0.730 57.536 58.200 0.109 0.000 0.860 115 S CB 1.101 64.383 63.200 0.137 0.000 1.206 115 S HN 0.330 nan 8.310 nan 0.000 0.507 116 D N 0.023 120.228 120.400 -0.326 0.000 2.263 116 D HA 0.060 4.668 4.640 -0.054 0.000 0.208 116 D C 0.701 176.620 176.300 -0.635 0.000 0.971 116 D CA 1.488 55.132 54.000 -0.593 0.000 0.867 116 D CB -0.277 39.944 40.800 -0.964 0.000 0.929 116 D HN 0.598 nan 8.370 nan 0.000 0.492 117 Y N -0.714 119.568 120.300 -0.029 0.000 2.467 117 Y HA 0.378 4.915 4.550 -0.022 0.000 0.250 117 Y C 0.627 176.504 175.900 -0.038 0.000 1.155 117 Y CA -0.251 57.814 58.100 -0.059 0.000 1.249 117 Y CB 0.795 39.229 38.460 -0.043 0.000 1.146 117 Y HN -0.203 nan 8.280 nan 0.000 0.524 118 I N 0.488 121.122 120.570 0.106 0.000 2.468 118 I HA 0.347 4.484 4.170 -0.054 0.000 0.284 118 I C -1.332 174.813 176.117 0.047 0.000 1.038 118 I CA -0.489 60.880 61.300 0.114 0.000 1.083 118 I CB 1.554 39.673 38.000 0.198 0.000 1.223 118 I HN 0.050 nan 8.210 nan 0.000 0.443 119 H N 6.979 125.935 119.070 -0.190 0.000 3.123 119 H HA 0.400 4.922 4.556 -0.056 0.000 0.346 119 H C -2.935 172.282 175.328 -0.186 0.000 1.138 119 H CA -0.943 54.867 56.048 -0.397 0.000 1.273 119 H CB 3.082 32.726 29.762 -0.196 0.000 1.926 119 H HN 0.203 nan 8.280 nan 0.000 0.524 120 P HA 0.136 nan 4.420 nan 0.000 0.277 120 P C -0.644 176.706 177.300 0.083 0.000 1.240 120 P CA -0.385 62.637 63.100 -0.129 0.000 0.798 120 P CB 1.688 33.252 31.700 -0.227 0.000 0.979 121 V N 2.539 122.424 119.914 -0.049 0.000 2.863 121 V HA 0.246 4.334 4.120 -0.054 0.000 0.307 121 V C -0.075 175.831 176.094 -0.313 0.000 1.061 121 V CA -0.429 61.562 62.300 -0.515 0.000 1.024 121 V CB 1.159 32.358 31.823 -1.041 0.000 1.049 121 V HN 0.683 nan 8.190 nan 0.000 0.471 122 C N 5.353 124.406 119.300 -0.411 0.000 2.534 122 C HA 0.490 4.918 4.460 -0.054 0.000 0.385 122 C C 0.157 175.080 174.990 -0.113 0.000 1.264 122 C CA -0.782 58.038 59.018 -0.331 0.000 2.342 122 C CB -0.039 27.220 27.740 -0.802 0.000 2.564 122 C HN 0.714 nan 8.230 nan 0.000 0.603 123 L N 4.130 125.392 121.223 0.065 0.000 2.325 123 L HA 0.435 4.742 4.340 -0.054 0.000 0.278 123 L C -1.965 175.130 176.870 0.375 0.000 1.023 123 L CA -1.488 53.476 54.840 0.207 0.000 0.811 123 L CB 1.334 43.482 42.059 0.148 0.000 1.249 123 L HN 0.453 nan 8.230 nan 0.000 0.431 124 P HA 0.082 nan 4.420 nan 0.000 0.271 124 P C -1.382 176.007 177.300 0.148 0.000 1.216 124 P CA -0.382 62.815 63.100 0.161 0.000 0.776 124 P CB 0.660 32.380 31.700 0.034 0.000 0.881 125 D N 1.064 121.447 120.400 -0.029 0.000 2.423 125 D HA 0.143 4.751 4.640 -0.054 0.000 0.255 125 D C 1.370 177.389 176.300 -0.469 0.000 1.174 125 D CA -0.775 53.196 54.000 -0.047 0.000 1.008 125 D CB 0.648 41.434 40.800 -0.024 0.000 1.101 125 D HN 0.281 nan 8.370 nan 0.000 0.516 126 R N -0.471 119.720 120.500 -0.515 0.000 2.127 126 R HA -0.203 4.104 4.340 -0.054 0.000 0.238 126 R C 1.005 176.973 176.300 -0.552 0.000 1.134 126 R CA 1.496 57.047 56.100 -0.915 0.000 0.975 126 R CB 0.005 30.162 30.300 -0.239 0.000 0.865 126 R HN 0.471 nan 8.270 nan 0.000 0.447 127 E N -0.321 119.681 120.200 -0.330 0.000 2.230 127 E HA 0.012 4.329 4.350 -0.054 0.000 0.192 127 E C 0.159 176.584 176.600 -0.291 0.000 0.987 127 E CA 0.721 56.970 56.400 -0.252 0.000 0.841 127 E CB 0.140 29.743 29.700 -0.162 0.000 0.783 127 E HN 0.094 nan 8.360 nan 0.000 0.481 128 T N 1.462 115.797 114.554 -0.364 0.000 2.784 128 T HA 0.164 4.481 4.350 -0.054 0.000 0.291 128 T C 0.902 175.365 174.700 -0.394 0.000 0.942 128 T CA 0.462 62.303 62.100 -0.432 0.000 1.161 128 T CB 0.117 68.560 68.868 -0.708 0.000 0.885 128 T HN 0.206 nan 8.240 nan 0.000 0.534 129 L N 2.028 123.124 121.223 -0.211 0.000 2.013 129 L HA -0.137 4.171 4.340 -0.054 0.000 0.488 129 L C 0.559 177.259 176.870 -0.282 0.000 0.731 129 L CA 0.361 55.119 54.840 -0.136 0.000 2.934 129 L CB -0.844 41.151 42.059 -0.106 0.000 0.872 129 L HN 0.498 nan 8.230 nan 0.000 0.691 130 L N 2.709 123.722 121.223 -0.349 0.000 2.384 130 L HA 0.191 4.498 4.340 -0.054 0.000 0.258 130 L C 0.228 176.841 176.870 -0.428 0.000 1.266 130 L CA 0.660 55.244 54.840 -0.427 0.000 1.162 130 L CB 0.114 41.916 42.059 -0.429 0.000 1.375 130 L HN 0.177 nan 8.230 nan 0.000 0.420 131 Q N 1.488 120.972 119.800 -0.526 0.000 2.372 131 Q HA 0.568 4.876 4.340 -0.054 0.000 0.273 131 Q C -0.297 175.505 176.000 -0.331 0.000 1.078 131 Q CA -0.914 54.571 55.803 -0.530 0.000 0.806 131 Q CB 2.628 30.810 28.738 -0.926 0.000 1.332 131 Q HN 0.512 nan 8.270 nan 0.000 0.435 132 A N 0.817 123.513 122.820 -0.207 0.000 2.565 132 A HA 0.365 4.653 4.320 -0.054 0.000 0.237 132 A C 1.260 178.839 177.584 -0.009 0.000 1.053 132 A CA 1.343 53.314 52.037 -0.110 0.000 0.755 132 A CB -0.645 18.300 19.000 -0.093 0.000 0.980 132 A HN 1.110 nan 8.150 nan 0.000 0.506 133 G N 0.621 109.436 108.800 0.025 0.000 2.268 133 G HA2 -0.248 3.679 3.960 -0.054 0.000 0.240 133 G HA3 -0.248 3.679 3.960 -0.054 0.000 0.240 133 G C 0.128 175.125 174.900 0.161 0.000 1.010 133 G CA 0.468 45.618 45.100 0.084 0.000 0.618 133 G HN 0.836 nan 8.290 nan 0.000 0.516 134 Y N 2.145 122.400 120.300 -0.076 0.000 2.442 134 Y HA 0.506 5.023 4.550 -0.054 0.000 0.330 134 Y C 1.222 177.094 175.900 -0.047 0.000 1.129 134 Y CA -0.323 57.736 58.100 -0.069 0.000 1.365 134 Y CB 0.647 39.053 38.460 -0.092 0.000 1.233 134 Y HN 0.124 nan 8.280 nan 0.000 0.529 135 K N 1.952 122.375 120.400 0.038 0.000 2.143 135 K HA 0.625 4.912 4.320 -0.054 0.000 0.272 135 K C 0.349 176.930 176.600 -0.031 0.000 1.001 135 K CA -0.519 55.774 56.287 0.011 0.000 0.915 135 K CB 1.354 33.840 32.500 -0.024 0.000 1.047 135 K HN 0.859 nan 8.250 nan 0.000 0.458 136 G N 1.034 109.729 108.800 -0.175 0.000 2.932 136 G HA2 0.526 4.454 3.960 -0.054 0.000 0.283 136 G HA3 0.526 4.454 3.960 -0.054 0.000 0.283 136 G C -1.322 173.187 174.900 -0.651 0.000 1.336 136 G CA -0.617 44.068 45.100 -0.691 0.000 1.056 136 G HN 0.508 nan 8.290 nan 0.000 0.522 137 R N -0.928 119.174 120.500 -0.663 0.000 2.561 137 R HA 0.588 4.896 4.340 -0.054 0.000 0.297 137 R C -1.673 174.461 176.300 -0.276 0.000 0.969 137 R CA -0.557 55.369 56.100 -0.290 0.000 0.879 137 R CB 2.093 32.359 30.300 -0.057 0.000 1.178 137 R HN 0.511 nan 8.270 nan 0.000 0.445 138 V N 3.625 123.472 119.914 -0.112 0.000 2.769 138 V HA 0.743 4.831 4.120 -0.054 0.000 0.312 138 V C -1.065 175.036 176.094 0.012 0.000 1.061 138 V CA -0.130 62.188 62.300 0.031 0.000 0.931 138 V CB 2.227 34.170 31.823 0.200 0.000 1.010 138 V HN 1.004 nan 8.190 nan 0.000 0.433 139 T N 2.474 117.031 114.554 0.006 0.000 2.900 139 T HA 0.973 5.291 4.350 -0.054 0.000 0.295 139 T C -0.175 174.440 174.700 -0.142 0.000 1.044 139 T CA -0.216 61.821 62.100 -0.106 0.000 0.995 139 T CB 1.583 70.349 68.868 -0.170 0.000 1.072 139 T HN 1.683 nan 8.240 nan 0.000 0.473 140 G N -0.130 108.502 108.800 -0.281 0.000 2.356 140 G HA2 0.428 4.356 3.960 -0.054 0.000 0.294 140 G HA3 0.428 4.356 3.960 -0.054 0.000 0.294 140 G C -1.301 173.398 174.900 -0.334 0.000 1.423 140 G CA -0.863 44.073 45.100 -0.272 0.000 0.806 140 G HN 0.664 nan 8.290 nan 0.000 0.527 141 W N 1.111 122.436 121.300 0.043 0.000 3.102 141 W HA 0.378 5.007 4.660 -0.052 0.000 0.401 141 W C 1.058 177.601 176.519 0.040 0.000 1.070 141 W CA -0.167 57.194 57.345 0.026 0.000 1.921 141 W CB 0.808 30.283 29.460 0.024 0.000 1.118 141 W HN 0.793 nan 8.180 nan 0.000 0.647 142 G N 1.366 110.291 108.800 0.207 0.000 2.611 142 G HA2 -0.010 3.917 3.960 -0.054 0.000 0.273 142 G HA3 -0.010 3.917 3.960 -0.054 0.000 0.273 142 G C 0.212 175.183 174.900 0.119 0.000 1.305 142 G CA -0.491 44.704 45.100 0.159 0.000 1.010 142 G HN -0.096 nan 8.290 nan 0.000 0.509 143 N N -0.588 118.172 118.700 0.099 0.000 2.293 143 N HA -0.048 4.659 4.740 -0.054 0.000 0.253 143 N C 1.389 176.940 175.510 0.068 0.000 1.248 143 N CA 0.067 53.164 53.050 0.078 0.000 0.845 143 N CB 0.767 39.295 38.487 0.069 0.000 1.073 143 N HN 0.349 nan 8.380 nan 0.000 0.464 144 L N 1.110 122.368 121.223 0.058 0.000 2.478 144 L HA 0.011 4.319 4.340 -0.054 0.000 0.223 144 L C 0.564 177.460 176.870 0.044 0.000 1.140 144 L CA 0.816 55.684 54.840 0.048 0.000 0.842 144 L CB -0.324 41.760 42.059 0.041 0.000 0.953 144 L HN 0.614 nan 8.230 nan 0.000 0.452 145 K N -1.992 118.434 120.400 0.045 0.000 2.617 145 K HA 0.361 4.649 4.320 -0.054 0.000 0.293 145 K C -0.932 175.693 176.600 0.042 0.000 1.034 145 K CA -0.958 55.353 56.287 0.041 0.000 0.884 145 K CB 1.284 33.804 32.500 0.034 0.000 1.541 145 K HN -0.256 nan 8.250 nan 0.000 0.409 152 P HA 0.192 nan 4.420 nan 0.000 0.284 152 P C -0.010 177.341 177.300 0.084 0.000 1.258 152 P CA -0.403 62.742 63.100 0.075 0.000 0.824 152 P CB 1.944 33.691 31.700 0.077 0.000 1.038 153 S N 1.031 116.760 115.700 0.049 0.000 2.387 153 S HA 0.026 4.463 4.470 -0.054 0.000 0.226 153 S C 0.879 175.494 174.600 0.024 0.000 1.026 153 S CA 1.032 59.251 58.200 0.032 0.000 0.972 153 S CB -0.449 62.762 63.200 0.017 0.000 0.814 153 S HN 0.478 nan 8.310 nan 0.000 0.477 154 V N -1.095 118.813 119.914 -0.010 0.000 3.141 154 V HA 0.673 4.761 4.120 -0.054 0.000 0.312 154 V C -0.333 175.694 176.094 -0.111 0.000 1.157 154 V CA -1.504 60.712 62.300 -0.139 0.000 1.041 154 V CB 1.096 32.595 31.823 -0.540 0.000 1.071 154 V HN 0.233 nan 8.190 nan 0.000 0.441 155 L N 2.791 123.859 121.223 -0.259 0.000 2.653 155 L HA 0.186 4.494 4.340 -0.054 0.000 0.288 155 L C 0.249 176.912 176.870 -0.344 0.000 1.243 155 L CA 1.332 55.814 54.840 -0.597 0.000 0.906 155 L CB -0.195 41.515 42.059 -0.582 0.000 1.154 155 L HN 0.853 nan 8.230 nan 0.000 0.498 156 Q N 4.502 124.110 119.800 -0.320 0.000 2.257 156 Q HA 0.701 5.009 4.340 -0.054 0.000 0.262 156 Q C -0.878 175.031 176.000 -0.152 0.000 0.997 156 Q CA -0.679 55.028 55.803 -0.161 0.000 0.873 156 Q CB 2.294 30.981 28.738 -0.086 0.000 1.312 156 Q HN 0.594 nan 8.270 nan 0.000 0.450 157 V N -1.836 118.026 119.914 -0.086 0.000 2.789 157 V HA 0.884 4.971 4.120 -0.054 0.000 0.311 157 V C -0.860 175.223 176.094 -0.019 0.000 1.073 157 V CA -0.804 61.455 62.300 -0.069 0.000 0.921 157 V CB 1.995 33.771 31.823 -0.078 0.000 1.009 157 V HN 0.493 nan 8.190 nan 0.000 0.426 158 V N 3.251 123.166 119.914 0.001 0.000 2.932 158 V HA 0.643 4.730 4.120 -0.054 0.000 0.307 158 V C -1.359 174.755 176.094 0.033 0.000 1.147 158 V CA -0.452 61.873 62.300 0.042 0.000 0.951 158 V CB 2.469 34.340 31.823 0.079 0.000 1.031 158 V HN 1.078 nan 8.190 nan 0.000 0.426 159 N N 5.854 124.590 118.700 0.061 0.000 2.419 159 N HA 0.715 5.422 4.740 -0.054 0.000 0.277 159 N C -1.173 174.381 175.510 0.072 0.000 1.006 159 N CA -0.142 52.929 53.050 0.034 0.000 0.923 159 N CB 1.771 40.292 38.487 0.058 0.000 1.140 159 N HN 0.586 nan 8.380 nan 0.000 0.488 160 L N 2.690 123.905 121.223 -0.013 0.000 2.431 160 L HA 0.535 4.843 4.340 -0.054 0.000 0.266 160 L C -2.414 174.403 176.870 -0.088 0.000 0.978 160 L CA -1.934 52.857 54.840 -0.081 0.000 0.822 160 L CB 3.077 45.175 42.059 0.065 0.000 1.310 160 L HN 0.268 nan 8.230 nan 0.000 0.409 161 P HA 0.238 nan 4.420 nan 0.000 0.280 161 P C -0.342 176.921 177.300 -0.063 0.000 1.244 161 P CA -0.209 62.805 63.100 -0.143 0.000 0.784 161 P CB 0.947 32.497 31.700 -0.249 0.000 0.913 162 I N 2.318 122.886 120.570 -0.004 0.000 2.752 162 I HA 0.013 4.150 4.170 -0.054 0.000 0.287 162 I C 0.733 176.768 176.117 -0.137 0.000 1.188 162 I CA 0.284 61.534 61.300 -0.083 0.000 1.427 162 I CB 0.368 38.264 38.000 -0.173 0.000 1.365 162 I HN 0.073 nan 8.210 nan 0.000 0.585 163 V N 5.483 125.277 119.914 -0.200 0.000 2.732 163 V HA 0.208 4.296 4.120 -0.054 0.000 0.310 163 V C -0.223 175.739 176.094 -0.221 0.000 1.053 163 V CA -0.878 61.254 62.300 -0.281 0.000 0.957 163 V CB 1.905 33.378 31.823 -0.582 0.000 1.018 163 V HN 0.666 nan 8.190 nan 0.000 0.452 164 E N 2.202 122.295 120.200 -0.179 0.000 2.413 164 E HA 0.324 4.641 4.350 -0.054 0.000 0.263 164 E C 1.350 177.888 176.600 -0.103 0.000 1.015 164 E CA 0.440 56.770 56.400 -0.118 0.000 0.916 164 E CB 0.269 29.921 29.700 -0.080 0.000 0.947 164 E HN 0.628 nan 8.360 nan 0.000 0.440 165 R N 4.434 124.902 120.500 -0.053 0.000 2.117 165 R HA -0.116 4.191 4.340 -0.054 0.000 0.243 165 R C -0.584 175.724 176.300 0.013 0.000 1.143 165 R CA 2.005 58.102 56.100 -0.005 0.000 0.968 165 R CB -2.433 27.883 30.300 0.027 0.000 0.863 165 R HN 0.524 nan 8.270 nan 0.000 0.444 166 P HA -0.070 nan 4.420 nan 0.000 0.217 166 P C 1.431 178.749 177.300 0.030 0.000 1.150 166 P CA 0.989 64.103 63.100 0.024 0.000 0.832 166 P CB -0.000 31.708 31.700 0.015 0.000 0.787 167 V N -0.635 119.273 119.914 -0.010 0.000 2.358 167 V HA -0.268 3.819 4.120 -0.054 0.000 0.246 167 V C 2.537 178.635 176.094 0.007 0.000 1.047 167 V CA 1.879 64.171 62.300 -0.012 0.000 1.035 167 V CB -1.536 30.224 31.823 -0.105 0.000 0.658 167 V HN 0.201 nan 8.190 nan 0.000 0.452 168 c N -0.033 118.530 118.600 -0.062 0.000 2.413 168 c HA -0.196 4.341 4.570 -0.054 0.000 0.277 168 c C 2.794 177.049 174.090 0.275 0.000 1.228 168 c CA 1.245 57.602 56.329 0.047 0.000 1.731 168 c CB -0.997 41.513 42.510 -0.001 0.000 2.042 168 c HN 0.533 nan 8.230 nan 0.000 0.468 169 K N 0.350 120.866 120.400 0.193 0.000 2.097 169 K HA -0.130 4.158 4.320 -0.054 0.000 0.206 169 K C 1.316 178.015 176.600 0.166 0.000 1.049 169 K CA 1.447 57.847 56.287 0.189 0.000 0.933 169 K CB -0.268 32.307 32.500 0.126 0.000 0.717 169 K HN 0.443 nan 8.250 nan 0.000 0.442 170 D N -0.002 120.483 120.400 0.142 0.000 2.371 170 D HA -0.066 4.541 4.640 -0.054 0.000 0.221 170 D C 1.556 177.955 176.300 0.165 0.000 0.986 170 D CA 0.733 54.810 54.000 0.129 0.000 0.899 170 D CB 0.119 40.981 40.800 0.102 0.000 0.902 170 D HN 0.163 nan 8.370 nan 0.000 0.530 171 S N -1.605 114.241 115.700 0.243 0.000 2.593 171 S HA 0.068 4.505 4.470 -0.054 0.000 0.217 171 S C 0.871 175.617 174.600 0.243 0.000 0.966 171 S CA -0.145 58.222 58.200 0.278 0.000 0.914 171 S CB 0.421 63.900 63.200 0.465 0.000 0.776 171 S HN 0.067 nan 8.310 nan 0.000 0.523 172 T N -0.041 114.643 114.554 0.217 0.000 2.868 172 T HA 0.482 4.799 4.350 -0.054 0.000 0.306 172 T C 0.028 174.785 174.700 0.094 0.000 1.224 172 T CA -0.826 61.378 62.100 0.172 0.000 1.012 172 T CB 1.605 70.611 68.868 0.229 0.000 1.221 172 T HN 0.130 nan 8.240 nan 0.000 0.499 173 R N 1.181 121.706 120.500 0.042 0.000 2.246 173 R HA 0.252 4.559 4.340 -0.054 0.000 0.199 173 R C 0.688 176.959 176.300 -0.048 0.000 0.984 173 R CA -0.017 56.082 56.100 -0.001 0.000 1.015 173 R CB 0.063 30.354 30.300 -0.015 0.000 0.930 173 R HN 0.474 nan 8.270 nan 0.000 0.475 174 I N 1.988 122.502 120.570 -0.094 0.000 2.752 174 I HA -0.041 4.096 4.170 -0.054 0.000 0.287 174 I C 0.881 176.937 176.117 -0.103 0.000 1.188 174 I CA 0.087 61.270 61.300 -0.194 0.000 1.427 174 I CB 0.146 37.872 38.000 -0.456 0.000 1.365 174 I HN 0.028 nan 8.210 nan 0.000 0.585 175 R N 5.734 126.164 120.500 -0.116 0.000 2.345 175 R HA 0.193 4.500 4.340 -0.054 0.000 0.331 175 R C -0.545 175.741 176.300 -0.022 0.000 1.067 175 R CA -0.489 55.577 56.100 -0.058 0.000 0.962 175 R CB 0.101 30.358 30.300 -0.072 0.000 0.987 175 R HN 0.348 nan 8.270 nan 0.000 0.451 176 I N 4.153 124.755 120.570 0.054 0.000 2.474 176 I HA 0.091 4.229 4.170 -0.054 0.000 0.287 176 I C 1.163 177.346 176.117 0.111 0.000 1.048 176 I CA 0.051 61.432 61.300 0.135 0.000 1.383 176 I CB 1.020 39.155 38.000 0.225 0.000 1.412 176 I HN 0.667 nan 8.210 nan 0.000 0.531 177 T N 0.547 115.177 114.554 0.128 0.000 2.938 177 T HA 0.358 4.675 4.350 -0.054 0.000 0.285 177 T C 0.591 175.359 174.700 0.113 0.000 1.028 177 T CA -0.648 61.505 62.100 0.087 0.000 1.005 177 T CB 1.586 70.484 68.868 0.050 0.000 1.157 177 T HN 0.430 nan 8.240 nan 0.000 0.550 178 D N 0.333 120.773 120.400 0.066 0.000 2.348 178 D HA 0.006 4.613 4.640 -0.054 0.000 0.216 178 D C 0.908 177.238 176.300 0.050 0.000 0.970 178 D CA 0.540 54.574 54.000 0.056 0.000 0.889 178 D CB -0.125 40.675 40.800 0.000 0.000 0.912 178 D HN 0.448 nan 8.370 nan 0.000 0.524 179 N N 0.235 118.975 118.700 0.066 0.000 2.313 179 N HA 0.094 4.801 4.740 -0.054 0.000 0.207 179 N C 0.143 175.779 175.510 0.210 0.000 1.141 179 N CA 0.188 53.284 53.050 0.078 0.000 0.830 179 N CB 0.452 38.947 38.487 0.013 0.000 1.008 179 N HN 0.330 nan 8.380 nan 0.000 0.481 180 M N -0.180 119.577 119.600 0.263 0.000 2.593 180 M HA 0.547 4.995 4.480 -0.054 0.000 0.290 180 M C -1.135 175.353 176.300 0.313 0.000 1.244 180 M CA -1.149 54.300 55.300 0.249 0.000 0.857 180 M CB 2.378 35.147 32.600 0.282 0.000 1.738 180 M HN -0.116 nan 8.290 nan 0.000 0.461 181 F N -0.018 119.987 119.950 0.092 0.000 2.629 181 F HA 0.921 5.415 4.527 -0.055 0.000 0.316 181 F C -0.907 174.754 175.800 -0.232 0.000 1.081 181 F CA -1.286 56.673 58.000 -0.069 0.000 0.954 181 F CB 1.021 39.906 39.000 -0.192 0.000 1.337 181 F HN 0.961 nan 8.300 nan 0.000 0.474 182 c N 1.666 120.134 118.600 -0.221 0.000 2.667 182 c HA 1.021 5.558 4.570 -0.054 0.000 0.323 182 c C -0.567 173.379 174.090 -0.239 0.000 1.214 182 c CA -0.101 55.858 56.329 -0.618 0.000 1.721 182 c CB 0.742 42.400 42.510 -1.419 0.000 2.275 182 c HN 1.540 nan 8.230 nan 0.000 0.491 183 A N 1.688 124.433 122.820 -0.126 0.000 2.488 183 A HA 0.721 5.008 4.320 -0.054 0.000 0.298 183 A C -1.537 176.128 177.584 0.134 0.000 1.044 183 A CA -0.413 51.621 52.037 -0.005 0.000 0.693 183 A CB 0.624 19.628 19.000 0.007 0.000 1.272 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.296 121.726 120.300 0.216 0.000 2.301 184 Y HA 0.277 4.794 4.550 -0.055 0.000 0.328 184 Y C 1.565 177.600 175.900 0.224 0.000 1.242 184 Y CA 0.117 58.326 58.100 0.182 0.000 1.323 184 Y CB 1.269 39.791 38.460 0.102 0.000 1.266 184 Y HN 0.740 nan 8.280 nan 0.000 0.527 185 K N 1.373 122.000 120.400 0.379 0.000 2.418 185 K HA -0.003 4.284 4.320 -0.054 0.000 0.195 185 K C 0.006 176.709 176.600 0.172 0.000 1.035 185 K CA 0.231 56.685 56.287 0.278 0.000 1.003 185 K CB -0.022 32.620 32.500 0.237 0.000 0.793 185 K HN 0.589 nan 8.250 nan 0.000 0.494 186 K N 1.359 121.539 120.400 -0.367 0.000 2.734 186 K HA -0.269 4.018 4.320 -0.054 0.000 0.553 186 K C 0.126 176.457 176.600 -0.450 0.000 2.461 186 K CA 1.382 57.307 56.287 -0.602 0.000 1.892 186 K CB -0.261 31.443 32.500 -1.327 0.000 1.781 186 K HN 0.425 nan 8.250 nan 0.000 0.604 187 R N -0.786 119.588 120.500 -0.210 0.000 3.015 187 R HA 0.801 5.108 4.340 -0.054 0.000 0.258 187 R C -0.249 176.156 176.300 0.174 0.000 1.172 187 R CA -0.762 55.377 56.100 0.067 0.000 1.003 187 R CB 1.428 31.752 30.300 0.040 0.000 1.326 187 R HN 1.014 nan 8.270 nan 0.000 0.449 188 G N 0.098 108.999 108.800 0.169 0.000 2.348 188 G HA2 0.307 4.235 3.960 -0.054 0.000 0.606 188 G HA3 0.307 4.235 3.960 -0.054 0.000 0.606 188 G C -2.077 172.921 174.900 0.164 0.000 1.466 188 G CA -0.178 45.019 45.100 0.162 0.000 0.950 188 G HN 0.740 nan 8.290 nan 0.000 0.657 189 D N -0.897 119.586 120.400 0.138 0.000 2.742 189 D HA 0.729 5.337 4.640 -0.054 0.000 0.262 189 D C 0.365 176.746 176.300 0.135 0.000 1.240 189 D CA 0.656 54.741 54.000 0.142 0.000 0.752 189 D CB 1.550 42.410 40.800 0.101 0.000 1.290 189 D HN 1.237 nan 8.370 nan 0.000 0.420 190 A N 0.087 122.997 122.820 0.149 0.000 2.280 190 A HA 0.696 4.983 4.320 -0.054 0.000 0.268 190 A C 0.057 177.694 177.584 0.088 0.000 1.111 190 A CA -0.105 52.006 52.037 0.123 0.000 0.814 190 A CB 0.590 19.664 19.000 0.123 0.000 1.093 190 A HN 0.662 nan 8.150 nan 0.000 0.498 191 c N -2.414 116.239 118.600 0.089 0.000 3.336 191 c HA 0.670 5.207 4.570 -0.054 0.000 0.339 191 c C 0.464 174.613 174.090 0.098 0.000 1.468 191 c CA 0.307 56.687 56.329 0.084 0.000 1.287 191 c CB 0.655 43.211 42.510 0.076 0.000 1.682 191 c HN 1.453 nan 8.230 nan 0.000 0.451 192 E N 0.044 120.300 120.200 0.093 0.000 2.765 192 E HA 0.346 4.663 4.350 -0.054 0.000 0.256 192 E C 1.319 177.988 176.600 0.116 0.000 0.935 192 E CA 1.175 57.636 56.400 0.103 0.000 0.954 192 E CB -0.847 28.902 29.700 0.082 0.000 0.908 192 E HN 2.561 nan 8.360 nan 0.000 0.500 193 G N 1.983 110.865 108.800 0.136 0.000 2.254 193 G HA2 -0.244 3.683 3.960 -0.054 0.000 0.225 193 G HA3 -0.244 3.683 3.960 -0.054 0.000 0.225 193 G C 0.965 175.970 174.900 0.175 0.000 1.003 193 G CA 0.583 45.774 45.100 0.151 0.000 0.622 193 G HN 0.617 nan 8.290 nan 0.000 0.507 194 D N 1.243 121.738 120.400 0.158 0.000 2.348 194 D HA 0.196 4.803 4.640 -0.054 0.000 0.211 194 D C 1.350 177.746 176.300 0.160 0.000 0.998 194 D CA 0.760 54.852 54.000 0.153 0.000 0.873 194 D CB 0.057 40.933 40.800 0.127 0.000 0.925 194 D HN 0.368 nan 8.370 nan 0.000 0.524 195 S N -0.212 115.593 115.700 0.175 0.000 2.643 195 S HA 0.196 4.633 4.470 -0.054 0.000 0.310 195 S C 1.606 176.260 174.600 0.090 0.000 1.253 195 S CA 0.948 59.258 58.200 0.184 0.000 1.047 195 S CB 0.568 63.941 63.200 0.289 0.000 0.767 195 S HN 0.507 nan 8.310 nan 0.000 0.498 196 G N 2.189 111.028 108.800 0.064 0.000 2.234 196 G HA2 -0.202 3.726 3.960 -0.054 0.000 0.260 196 G HA3 -0.202 3.726 3.960 -0.054 0.000 0.260 196 G C 0.421 175.404 174.900 0.139 0.000 0.987 196 G CA 0.048 45.182 45.100 0.058 0.000 0.625 196 G HN 1.162 nan 8.290 nan 0.000 0.532 197 G N 0.604 109.504 108.800 0.167 0.000 2.599 197 G HA2 0.614 4.541 3.960 -0.054 0.000 0.264 197 G HA3 0.614 4.541 3.960 -0.054 0.000 0.264 197 G C -2.110 172.926 174.900 0.227 0.000 1.200 197 G CA -0.323 44.889 45.100 0.187 0.000 0.896 197 G HN 0.344 nan 8.290 nan 0.000 0.536 198 P HA 0.309 nan 4.420 nan 0.000 0.290 198 P C -1.392 176.077 177.300 0.282 0.000 1.275 198 P CA -0.658 62.595 63.100 0.256 0.000 0.841 198 P CB 1.596 33.430 31.700 0.223 0.000 1.042 199 F N 4.730 124.770 119.950 0.150 0.000 2.361 199 F HA 0.388 4.883 4.527 -0.054 0.000 0.364 199 F C -0.400 175.468 175.800 0.113 0.000 1.120 199 F CA -0.474 57.569 58.000 0.073 0.000 1.102 199 F CB 0.590 39.536 39.000 -0.091 0.000 1.183 199 F HN 0.160 nan 8.300 nan 0.000 0.476 200 V N 4.575 124.447 119.914 -0.070 0.000 2.919 200 V HA 0.722 4.809 4.120 -0.054 0.000 0.316 200 V C -0.675 175.478 176.094 0.098 0.000 1.077 200 V CA -0.988 61.378 62.300 0.111 0.000 0.977 200 V CB 2.071 34.010 31.823 0.194 0.000 1.039 200 V HN 0.823 nan 8.190 nan 0.000 0.441 201 M N 2.355 122.084 119.600 0.214 0.000 2.501 201 M HA 0.545 4.992 4.480 -0.054 0.000 0.293 201 M C -0.911 175.336 176.300 -0.088 0.000 1.192 201 M CA -0.588 54.761 55.300 0.080 0.000 0.886 201 M CB 2.789 35.414 32.600 0.041 0.000 1.710 201 M HN 0.783 nan 8.290 nan 0.000 0.457 202 K N 1.163 121.257 120.400 -0.511 0.000 2.263 202 K HA 0.371 4.659 4.320 -0.054 0.000 0.272 202 K C 0.226 176.590 176.600 -0.392 0.000 1.033 202 K CA -0.164 55.600 56.287 -0.871 0.000 0.884 202 K CB 1.516 33.078 32.500 -1.562 0.000 1.107 202 K HN 0.745 nan 8.250 nan 0.000 0.460 203 S N 3.848 119.442 115.700 -0.177 0.000 2.159 203 S HA -0.186 4.251 4.470 -0.054 0.000 0.163 203 S C 0.883 175.401 174.600 -0.136 0.000 1.394 203 S CA 1.368 59.511 58.200 -0.096 0.000 2.434 203 S CB -0.430 62.792 63.200 0.036 0.000 0.341 203 S HN 1.039 nan 8.310 nan 0.000 0.348 204 N N 0.509 119.203 118.700 -0.009 0.000 2.231 204 N HA -0.389 4.318 4.740 -0.054 0.000 0.232 204 N C -0.147 175.358 175.510 -0.008 0.000 1.357 204 N CA 1.320 54.375 53.050 0.009 0.000 0.795 204 N CB -1.856 36.661 38.487 0.050 0.000 1.266 204 N HN 0.741 nan 8.380 nan 0.000 0.616 205 N N -1.544 117.127 118.700 -0.049 0.000 2.725 205 N HA -0.198 4.510 4.740 -0.054 0.000 0.249 205 N C -0.919 174.520 175.510 -0.119 0.000 1.103 205 N CA 1.086 54.073 53.050 -0.106 0.000 0.707 205 N CB -0.624 37.823 38.487 -0.066 0.000 1.043 205 N HN 0.548 nan 8.380 nan 0.000 0.553 206 R N -0.514 119.930 120.500 -0.093 0.000 2.604 206 R HA 0.388 4.695 4.340 -0.054 0.000 0.287 206 R C -0.617 175.541 176.300 -0.237 0.000 0.970 206 R CA -0.607 55.416 56.100 -0.127 0.000 0.946 206 R CB 0.828 31.021 30.300 -0.180 0.000 1.127 206 R HN 0.119 nan 8.270 nan 0.000 0.473 207 W N 1.868 123.048 121.300 -0.200 0.000 2.287 207 W HA 0.234 4.865 4.660 -0.048 0.000 0.313 207 W C -0.404 175.798 176.519 -0.530 0.000 1.267 207 W CA 0.130 57.323 57.345 -0.253 0.000 1.201 207 W CB 0.439 29.735 29.460 -0.274 0.000 1.196 207 W HN 0.405 nan 8.180 nan 0.000 0.536 208 Y N 1.396 121.687 120.300 -0.015 0.000 2.393 208 Y HA 0.210 4.728 4.550 -0.053 0.000 0.341 208 Y C 0.205 176.089 175.900 -0.027 0.000 0.988 208 Y CA -1.280 56.787 58.100 -0.055 0.000 1.078 208 Y CB 1.736 40.175 38.460 -0.034 0.000 1.203 208 Y HN 0.301 nan 8.280 nan 0.000 0.453 209 Q N 3.516 123.371 119.800 0.092 0.000 2.361 209 Q HA 0.200 4.507 4.340 -0.054 0.000 0.250 209 Q C -0.014 176.127 176.000 0.235 0.000 1.023 209 Q CA -0.369 55.510 55.803 0.127 0.000 0.915 209 Q CB 0.595 29.366 28.738 0.055 0.000 1.238 209 Q HN 0.758 nan 8.270 nan 0.000 0.451 210 M N 1.924 121.705 119.600 0.302 0.000 2.510 210 M HA 0.294 4.742 4.480 -0.054 0.000 0.256 210 M C 0.649 177.183 176.300 0.389 0.000 1.132 210 M CA 0.425 55.893 55.300 0.280 0.000 1.105 210 M CB 0.336 33.043 32.600 0.178 0.000 1.375 210 M HN 0.559 nan 8.290 nan 0.000 0.477 211 G N 0.434 109.502 108.800 0.447 0.000 2.690 211 G HA2 0.720 4.648 3.960 -0.054 0.000 0.291 211 G HA3 0.720 4.648 3.960 -0.054 0.000 0.291 211 G C -1.512 173.585 174.900 0.328 0.000 1.403 211 G CA -0.606 44.704 45.100 0.349 0.000 0.864 211 G HN 0.120 nan 8.290 nan 0.000 0.480 212 I N 0.680 121.408 120.570 0.264 0.000 2.465 212 I HA 0.273 4.410 4.170 -0.054 0.000 0.291 212 I C 0.100 176.365 176.117 0.247 0.000 1.014 212 I CA -1.121 60.332 61.300 0.255 0.000 1.093 212 I CB 2.316 40.428 38.000 0.186 0.000 1.267 212 I HN 0.131 nan 8.210 nan 0.000 0.431 213 V N 5.080 125.151 119.914 0.263 0.000 2.475 213 V HA -0.053 4.034 4.120 -0.054 0.000 0.292 213 V C 0.894 177.018 176.094 0.050 0.000 1.003 213 V CA 0.885 63.230 62.300 0.076 0.000 1.120 213 V CB 0.678 32.593 31.823 0.153 0.000 0.937 213 V HN 0.994 nan 8.190 nan 0.000 0.476 214 S N 5.310 120.938 115.700 -0.121 0.000 3.148 214 S HA 0.316 4.754 4.470 -0.054 0.000 0.246 214 S C -0.104 174.607 174.600 0.185 0.000 1.041 214 S CA -0.098 58.202 58.200 0.166 0.000 0.813 214 S CB 0.597 63.886 63.200 0.147 0.000 0.813 214 S HN 0.857 nan 8.310 nan 0.000 0.546 215 W N 0.156 121.406 121.300 -0.084 0.000 3.146 215 W HA 0.670 5.297 4.660 -0.055 0.000 0.319 215 W C -0.770 175.751 176.519 0.003 0.000 1.258 215 W CA -0.816 56.480 57.345 -0.081 0.000 1.189 215 W CB 0.510 29.895 29.460 -0.125 0.000 1.412 215 W HN 0.472 nan 8.180 nan 0.000 0.567 216 G N 0.924 109.926 108.800 0.337 0.000 2.732 216 G HA2 0.467 4.394 3.960 -0.054 0.000 0.296 216 G HA3 0.467 4.394 3.960 -0.054 0.000 0.296 216 G C -1.661 173.411 174.900 0.286 0.000 1.448 216 G CA -0.817 44.440 45.100 0.262 0.000 0.911 216 G HN 0.471 nan 8.290 nan 0.000 0.528 220 c N 0.573 119.204 118.600 0.051 0.000 3.074 220 c HA 0.778 5.315 4.570 -0.054 0.000 0.224 220 c C 0.226 174.340 174.090 0.041 0.000 1.988 220 c CA -0.546 55.814 56.329 0.051 0.000 1.470 220 c CB -1.457 41.086 42.510 0.056 0.000 2.762 220 c HN 0.586 nan 8.230 nan 0.000 0.502 221 R N 0.322 120.819 120.500 -0.005 0.000 3.513 221 R HA 0.128 4.435 4.340 -0.054 0.000 0.243 221 R C -2.128 174.137 176.300 -0.058 0.000 1.033 221 R CA -0.653 55.435 56.100 -0.018 0.000 1.083 221 R CB 0.781 31.076 30.300 -0.008 0.000 1.246 221 R HN 0.163 nan 8.270 nan 0.000 0.526 222 D N 0.513 120.889 120.400 -0.040 0.000 2.455 222 D HA 0.242 4.850 4.640 -0.054 0.000 0.241 222 D C 1.414 177.660 176.300 -0.090 0.000 1.138 222 D CA 2.289 56.256 54.000 -0.055 0.000 0.877 222 D CB 0.873 41.662 40.800 -0.017 0.000 1.187 222 D HN 0.744 nan 8.370 nan 0.000 0.451 223 G N 1.896 110.601 108.800 -0.158 0.000 2.205 223 G HA2 -0.287 3.641 3.960 -0.054 0.000 0.261 223 G HA3 -0.287 3.641 3.960 -0.054 0.000 0.261 223 G C 0.355 175.086 174.900 -0.282 0.000 0.980 223 G CA 0.339 45.347 45.100 -0.153 0.000 0.632 223 G HN 0.501 nan 8.290 nan 0.000 0.533 224 K N -0.828 119.331 120.400 -0.402 0.000 2.295 224 K HA 0.745 5.033 4.320 -0.054 0.000 0.239 224 K C -1.030 175.177 176.600 -0.654 0.000 0.991 224 K CA -0.819 55.284 56.287 -0.307 0.000 0.845 224 K CB 1.649 34.118 32.500 -0.051 0.000 1.197 224 K HN 0.162 nan 8.250 nan 0.000 0.441 225 Y N -1.203 119.137 120.300 0.067 0.000 2.553 225 Y HA 0.400 4.917 4.550 -0.055 0.000 0.347 225 Y C 0.476 176.277 175.900 -0.165 0.000 1.019 225 Y CA -1.109 56.938 58.100 -0.089 0.000 1.032 225 Y CB 2.153 40.454 38.460 -0.264 0.000 1.284 225 Y HN 0.713 nan 8.280 nan 0.000 0.466 226 G N 0.942 109.718 108.800 -0.040 0.000 2.420 226 G HA2 0.523 4.451 3.960 -0.054 0.000 0.284 226 G HA3 0.523 4.451 3.960 -0.054 0.000 0.284 226 G C -1.595 172.926 174.900 -0.631 0.000 1.177 226 G CA -0.219 44.745 45.100 -0.226 0.000 0.841 226 G HN 0.322 nan 8.290 nan 0.000 0.527 227 F N 0.022 119.391 119.950 -0.968 0.000 2.469 227 F HA 0.546 5.040 4.527 -0.055 0.000 0.332 227 F C -0.560 174.552 175.800 -1.146 0.000 1.103 227 F CA -0.512 56.844 58.000 -1.075 0.000 0.979 227 F CB 2.189 40.130 39.000 -1.765 0.000 1.137 227 F HN 0.314 nan 8.300 nan 0.000 0.463 228 Y N 0.230 120.174 120.300 -0.593 0.000 2.425 228 Y HA 0.380 4.897 4.550 -0.056 0.000 0.344 228 Y C 0.180 175.802 175.900 -0.462 0.000 0.969 228 Y CA -1.284 56.427 58.100 -0.649 0.000 1.052 228 Y CB 1.846 39.524 38.460 -1.303 0.000 1.215 228 Y HN 0.443 nan 8.280 nan 0.000 0.451 229 T N 3.006 117.539 114.554 -0.035 0.000 2.902 229 T HA -0.066 4.251 4.350 -0.054 0.000 0.301 229 T C -0.156 174.650 174.700 0.177 0.000 1.012 229 T CA 0.041 62.196 62.100 0.092 0.000 1.151 229 T CB -0.156 68.792 68.868 0.133 0.000 0.946 229 T HN 0.456 nan 8.240 nan 0.000 0.542 230 H N 4.373 123.541 119.070 0.163 0.000 3.067 230 H HA 0.185 4.709 4.556 -0.054 0.000 0.265 230 H C 0.974 176.445 175.328 0.238 0.000 1.234 230 H CA -0.695 55.534 56.048 0.303 0.000 1.452 230 H CB -0.138 29.797 29.762 0.289 0.000 1.527 230 H HN 0.390 nan 8.280 nan 0.000 0.486 231 V N 5.904 126.082 119.914 0.440 0.000 2.332 231 V HA -0.283 3.805 4.120 -0.054 0.000 0.248 231 V C 2.204 178.510 176.094 0.354 0.000 1.055 231 V CA 1.840 64.349 62.300 0.348 0.000 1.038 231 V CB -0.900 31.104 31.823 0.302 0.000 0.651 231 V HN 0.594 nan 8.190 nan 0.000 0.450 232 F N 1.271 121.430 119.950 0.348 0.000 2.126 232 F HA -0.155 4.339 4.527 -0.055 0.000 0.299 232 F C 2.554 178.454 175.800 0.167 0.000 1.096 232 F CA 1.611 59.757 58.000 0.243 0.000 1.255 232 F CB -0.323 38.818 39.000 0.236 0.000 0.997 232 F HN -0.030 nan 8.300 nan 0.000 0.479 233 R N 0.286 120.750 120.500 -0.060 0.000 2.193 233 R HA -0.037 4.271 4.340 -0.054 0.000 0.229 233 R C 1.534 177.730 176.300 -0.174 0.000 1.110 233 R CA 1.059 56.983 56.100 -0.294 0.000 0.988 233 R CB -0.563 29.530 30.300 -0.345 0.000 0.871 233 R HN 0.379 nan 8.270 nan 0.000 0.458 234 L N -0.116 121.095 121.223 -0.021 0.000 2.818 234 L HA 0.160 4.468 4.340 -0.054 0.000 0.243 234 L C 2.322 179.288 176.870 0.160 0.000 1.185 234 L CA -0.031 54.878 54.840 0.116 0.000 0.988 234 L CB 0.151 42.322 42.059 0.188 0.000 1.292 234 L HN -0.008 nan 8.230 nan 0.000 0.519 235 K N 1.100 121.478 120.400 -0.038 0.000 2.063 235 K HA -0.190 4.097 4.320 -0.054 0.000 0.208 235 K C 2.449 179.036 176.600 -0.020 0.000 1.048 235 K CA 2.025 58.286 56.287 -0.042 0.000 0.928 235 K CB -0.948 31.421 32.500 -0.219 0.000 0.713 235 K HN 0.396 nan 8.250 nan 0.000 0.442 236 K N -0.067 120.311 120.400 -0.035 0.000 2.032 236 K HA -0.159 4.128 4.320 -0.054 0.000 0.209 236 K C 2.013 178.634 176.600 0.035 0.000 1.048 236 K CA 1.855 58.138 56.287 -0.007 0.000 0.927 236 K CB -1.366 31.135 32.500 0.001 0.000 0.712 236 K HN 0.801 nan 8.250 nan 0.000 0.441 237 W N 0.778 122.050 121.300 -0.047 0.000 2.338 237 W HA -0.118 4.509 4.660 -0.055 0.000 0.304 237 W C 1.770 178.236 176.519 -0.089 0.000 1.212 237 W CA 1.932 59.237 57.345 -0.067 0.000 1.264 237 W CB -0.140 29.288 29.460 -0.053 0.000 1.142 237 W HN 0.261 nan 8.180 nan 0.000 0.512 238 I N 0.623 121.131 120.570 -0.102 0.000 2.226 238 I HA -0.348 3.789 4.170 -0.054 0.000 0.245 238 I C 2.932 178.758 176.117 -0.484 0.000 1.100 238 I CA 1.969 63.012 61.300 -0.428 0.000 1.374 238 I CB -1.433 36.503 38.000 -0.107 0.000 1.057 238 I HN 0.275 nan 8.210 nan 0.000 0.413 239 Q N 1.257 120.887 119.800 -0.283 0.000 2.084 239 Q HA -0.247 4.060 4.340 -0.054 0.000 0.202 239 Q C 2.543 178.358 176.000 -0.308 0.000 0.978 239 Q CA 2.494 58.144 55.803 -0.255 0.000 0.844 239 Q CB -1.214 27.441 28.738 -0.139 0.000 0.898 239 Q HN 0.611 nan 8.270 nan 0.000 0.426 240 K N 0.125 120.344 120.400 -0.302 0.000 2.009 240 K HA -0.009 4.279 4.320 -0.054 0.000 0.210 240 K C 2.482 178.841 176.600 -0.402 0.000 1.049 240 K CA 1.625 57.735 56.287 -0.294 0.000 0.929 240 K CB -1.325 31.046 32.500 -0.216 0.000 0.714 240 K HN 0.482 nan 8.250 nan 0.000 0.440 241 V N 0.879 120.420 119.914 -0.622 0.000 2.261 241 V HA -0.226 3.862 4.120 -0.054 0.000 0.246 241 V C 2.528 178.302 176.094 -0.532 0.000 1.047 241 V CA 2.050 63.989 62.300 -0.601 0.000 1.015 241 V CB -0.375 30.806 31.823 -1.070 0.000 0.642 241 V HN 0.544 nan 8.190 nan 0.000 0.446 242 I N 0.097 120.213 120.570 -0.758 0.000 2.179 242 I HA -0.230 3.907 4.170 -0.054 0.000 0.242 242 I C 2.146 178.085 176.117 -0.296 0.000 1.088 242 I CA 1.619 62.477 61.300 -0.736 0.000 1.357 242 I CB -0.420 37.053 38.000 -0.878 0.000 1.051 242 I HN 0.300 nan 8.210 nan 0.000 0.409 243 D N 0.413 120.643 120.400 -0.284 0.000 2.263 243 D HA -0.174 4.434 4.640 -0.054 0.000 0.208 243 D C 2.329 178.508 176.300 -0.201 0.000 0.971 243 D CA 1.399 55.287 54.000 -0.187 0.000 0.867 243 D CB -0.058 40.639 40.800 -0.171 0.000 0.929 243 D HN 0.519 nan 8.370 nan 0.000 0.492 244 Q N -0.494 119.115 119.800 -0.318 0.000 2.304 244 Q HA 0.127 4.435 4.340 -0.054 0.000 0.204 244 Q C 1.643 177.334 176.000 -0.515 0.000 0.936 244 Q CA 0.376 55.870 55.803 -0.516 0.000 0.878 244 Q CB -0.590 27.634 28.738 -0.857 0.000 0.983 244 Q HN 0.384 nan 8.270 nan 0.000 0.516 245 F N 0.297 120.241 119.950 -0.011 0.000 2.682 245 F HA 0.452 4.947 4.527 -0.054 0.000 0.308 245 F C 1.611 177.584 175.800 0.288 0.000 1.093 245 F CA -0.664 57.421 58.000 0.141 0.000 1.244 245 F CB 0.568 39.669 39.000 0.169 0.000 1.052 245 F HN 0.347 nan 8.300 nan 0.000 0.573 246 G N 0.000 109.033 108.800 0.388 0.000 5.446 246 G HA2 0.000 3.928 3.960 -0.054 0.000 0.244 246 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 246 G CA 0.000 45.376 45.100 0.459 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925