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 1rd3_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EVGKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GKXGcRDGKY 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 0.000 176.139 176.117 0.036 0.000 1.063 16 I CA 0.000 61.322 61.300 0.037 0.000 1.566 16 I CB 0.000 38.002 38.000 0.003 0.000 1.214 17 V N 6.316 126.261 119.914 0.052 0.000 2.439 17 V HA 0.424 4.544 4.120 0.000 0.000 0.282 17 V C 0.733 176.858 176.094 0.051 0.000 1.039 17 V CA -0.176 62.152 62.300 0.046 0.000 0.913 17 V CB 1.255 33.108 31.823 0.049 0.000 0.983 17 V HN 0.843 nan 8.190 nan 0.000 0.460 18 E N 1.766 121.988 120.200 0.037 0.000 2.513 18 E HA -0.181 4.169 4.350 0.000 0.000 0.257 18 E C 0.511 177.135 176.600 0.040 0.000 1.098 18 E CA 0.966 57.386 56.400 0.035 0.000 0.752 18 E CB -1.435 28.291 29.700 0.042 0.000 1.324 18 E HN 0.952 nan 8.360 nan 0.000 0.403 19 G N -0.039 108.777 108.800 0.027 0.000 2.782 19 G HA2 0.712 4.672 3.960 0.000 0.000 0.201 19 G HA3 0.712 4.672 3.960 0.000 0.000 0.201 19 G C 0.018 174.918 174.900 0.000 0.000 1.374 19 G CA 0.401 45.512 45.100 0.019 0.000 1.039 19 G HN 0.455 nan 8.290 nan 0.000 0.576 20 S N -1.424 114.264 115.700 -0.020 0.000 2.625 20 S HA 0.476 4.946 4.470 0.000 0.000 0.271 20 S C -1.842 172.723 174.600 -0.058 0.000 1.161 20 S CA -0.868 57.318 58.200 -0.025 0.000 0.820 20 S CB 1.973 65.167 63.200 -0.009 0.000 1.137 20 S HN 0.358 nan 8.310 nan 0.000 0.470 21 D N 1.615 121.986 120.400 -0.049 0.000 2.390 21 D HA 0.511 5.151 4.640 0.000 0.000 0.249 21 D C 0.431 176.698 176.300 -0.056 0.000 1.144 21 D CA 0.289 54.244 54.000 -0.074 0.000 0.880 21 D CB 1.254 42.041 40.800 -0.023 0.000 1.182 21 D HN 0.848 nan 8.370 nan 0.000 0.451 22 A N 3.105 125.859 122.820 -0.110 0.000 2.425 22 A HA 0.141 4.461 4.320 0.000 0.000 0.249 22 A C 0.596 178.221 177.584 0.069 0.000 1.084 22 A CA -0.310 51.686 52.037 -0.069 0.000 0.781 22 A CB 0.301 19.209 19.000 -0.153 0.000 1.019 22 A HN 0.517 nan 8.150 nan 0.000 0.490 23 E N 0.923 121.132 120.200 0.015 0.000 2.392 23 E HA 0.178 4.528 4.350 0.000 0.000 0.256 23 E C -0.176 176.418 176.600 -0.010 0.000 1.145 23 E CA -0.565 55.841 56.400 0.010 0.000 0.929 23 E CB 0.477 30.158 29.700 -0.032 0.000 0.998 23 E HN 0.487 nan 8.360 nan 0.000 0.442 24 I N 1.833 122.345 120.570 -0.096 0.000 2.668 24 I HA -0.031 4.139 4.170 0.000 0.000 0.285 24 I C 1.413 177.503 176.117 -0.044 0.000 1.168 24 I CA 0.994 62.226 61.300 -0.113 0.000 1.424 24 I CB -0.516 37.418 38.000 -0.110 0.000 1.377 24 I HN 0.907 nan 8.210 nan 0.000 0.560 25 G N 5.675 114.474 108.800 -0.002 0.000 2.179 25 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 25 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 25 G C 0.947 175.685 174.900 -0.270 0.000 1.010 25 G CA 0.639 45.668 45.100 -0.119 0.000 0.736 25 G HN 0.661 nan 8.290 nan 0.000 0.513 26 M N -0.253 119.194 119.600 -0.254 0.000 2.419 26 M HA 0.264 4.744 4.480 0.000 0.000 0.264 26 M C 1.335 177.267 176.300 -0.613 0.000 1.082 26 M CA 1.785 56.876 55.300 -0.348 0.000 1.119 26 M CB 0.336 32.800 32.600 -0.226 0.000 1.398 26 M HN 0.319 nan 8.290 nan 0.000 0.453 27 S N 0.683 115.994 115.700 -0.648 0.000 2.359 27 S HA 0.327 4.797 4.470 0.000 0.000 0.148 27 S C -1.966 172.035 174.600 -0.999 0.000 1.610 27 S CA -1.181 56.406 58.200 -1.023 0.000 1.274 27 S CB 0.581 63.463 63.200 -0.529 0.000 1.380 27 S HN 0.235 nan 8.310 nan 0.000 0.380 28 P HA -0.013 nan 4.420 nan 0.000 0.231 28 P C 0.560 177.681 177.300 -0.298 0.000 1.158 28 P CA 0.564 63.354 63.100 -0.518 0.000 0.763 28 P CB -0.328 31.128 31.700 -0.406 0.000 0.805 29 W N -1.247 120.048 121.300 -0.009 0.000 3.278 29 W HA 0.467 5.127 4.660 0.000 0.000 0.308 29 W C 0.548 177.102 176.519 0.058 0.000 1.253 29 W CA -0.785 56.572 57.345 0.021 0.000 1.759 29 W CB -1.372 28.095 29.460 0.012 0.000 1.093 29 W HN -0.173 nan 8.180 nan 0.000 0.648 30 Q N 2.115 121.944 119.800 0.048 0.000 2.300 30 Q HA 0.321 4.661 4.340 0.000 0.000 0.280 30 Q C -0.715 175.398 176.000 0.188 0.000 1.033 30 Q CA 0.326 56.210 55.803 0.136 0.000 0.903 30 Q CB 0.904 29.666 28.738 0.040 0.000 1.195 30 Q HN 0.122 nan 8.270 nan 0.000 0.386 31 V N 5.217 125.264 119.914 0.222 0.000 2.876 31 V HA 0.498 4.618 4.120 0.000 0.000 0.312 31 V C -0.505 175.722 176.094 0.221 0.000 1.085 31 V CA -0.807 61.620 62.300 0.212 0.000 0.945 31 V CB 2.204 34.144 31.823 0.195 0.000 1.017 31 V HN 0.845 nan 8.190 nan 0.000 0.428 32 M N 4.446 124.175 119.600 0.214 0.000 2.167 32 M HA 0.499 4.979 4.480 0.000 0.000 0.333 32 M C -0.932 175.457 176.300 0.149 0.000 1.030 32 M CA -0.315 55.076 55.300 0.152 0.000 0.963 32 M CB 1.768 34.471 32.600 0.171 0.000 1.589 32 M HN 0.427 nan 8.290 nan 0.000 0.431 33 L N 3.774 125.002 121.223 0.007 0.000 2.305 33 L HA 0.557 4.898 4.340 0.000 0.000 0.281 33 L C -1.441 175.366 176.870 -0.106 0.000 1.085 33 L CA -0.064 54.794 54.840 0.030 0.000 0.813 33 L CB 0.611 42.667 42.059 -0.005 0.000 1.157 33 L HN 0.603 nan 8.230 nan 0.000 0.436 34 F N 3.343 123.280 119.950 -0.022 0.000 2.611 34 F HA 0.557 5.085 4.527 0.000 0.000 0.324 34 F C 0.423 176.205 175.800 -0.031 0.000 1.061 34 F CA -0.618 57.361 58.000 -0.035 0.000 0.954 34 F CB 1.693 40.668 39.000 -0.042 0.000 1.301 34 F HN 0.417 nan 8.300 nan 0.000 0.482 35 R N -0.083 120.537 120.500 0.200 0.000 2.751 35 R HA 0.564 4.904 4.340 0.000 0.000 0.217 35 R C -0.497 175.866 176.300 0.104 0.000 1.436 35 R CA -0.342 55.817 56.100 0.098 0.000 1.006 35 R CB 0.888 31.218 30.300 0.049 0.000 2.065 35 R HN 0.724 nan 8.270 nan 0.000 0.525 36 S N 2.152 117.858 115.700 0.009 0.000 2.498 36 S HA 0.221 4.691 4.470 0.000 0.000 0.281 36 S C -1.807 172.796 174.600 0.005 0.000 1.265 36 S CA -1.171 57.031 58.200 0.004 0.000 1.071 36 S CB 0.412 63.608 63.200 -0.006 0.000 0.894 36 S HN 0.488 nan 8.310 nan 0.000 0.491 37 P HA 0.185 nan 4.420 nan 0.000 0.278 37 P C -0.747 176.574 177.300 0.034 0.000 1.238 37 P CA -0.545 62.563 63.100 0.012 0.000 0.794 37 P CB 0.488 32.194 31.700 0.008 0.000 0.955 38 Q N 1.808 121.631 119.800 0.038 0.000 2.371 38 Q HA 0.001 4.341 4.340 0.000 0.000 0.254 38 Q C 0.320 176.411 176.000 0.152 0.000 1.264 38 Q CA 0.604 56.458 55.803 0.086 0.000 0.904 38 Q CB -0.146 28.608 28.738 0.026 0.000 1.507 38 Q HN 0.488 nan 8.270 nan 0.000 0.495 39 E N 1.722 122.023 120.200 0.168 0.000 2.238 39 E HA 0.362 4.712 4.350 0.000 0.000 0.267 39 E C -1.156 175.435 176.600 -0.015 0.000 0.887 39 E CA -1.083 55.372 56.400 0.091 0.000 0.769 39 E CB 1.147 30.857 29.700 0.016 0.000 1.187 39 E HN 0.206 nan 8.360 nan 0.000 0.416 40 L N 4.591 125.653 121.223 -0.268 0.000 2.410 40 L HA 0.134 4.474 4.340 0.000 0.000 0.273 40 L C -0.311 176.327 176.870 -0.387 0.000 1.144 40 L CA 0.340 54.709 54.840 -0.785 0.000 0.863 40 L CB 0.273 41.882 42.059 -0.750 0.000 1.140 40 L HN 0.918 nan 8.230 nan 0.000 0.463 41 L N 3.668 124.679 121.223 -0.352 0.000 2.265 41 L HA 0.201 4.542 4.340 0.000 0.000 0.195 41 L C 0.555 177.339 176.870 -0.143 0.000 1.083 41 L CA 0.296 55.028 54.840 -0.180 0.000 0.798 41 L CB 0.086 42.071 42.059 -0.123 0.000 0.989 41 L HN 0.612 nan 8.230 nan 0.000 0.472 42 c N -1.812 116.701 118.600 -0.144 0.000 3.275 42 c HA 0.739 5.310 4.570 0.000 0.000 0.373 42 c C 0.285 174.363 174.090 -0.020 0.000 1.934 42 c CA -0.748 55.537 56.329 -0.074 0.000 1.228 42 c CB 1.179 43.638 42.510 -0.086 0.000 2.317 42 c HN 0.430 nan 8.230 nan 0.000 0.437 43 G N -0.401 108.425 108.800 0.042 0.000 2.568 43 G HA2 0.891 4.851 3.960 0.000 0.000 0.313 43 G HA3 0.891 4.851 3.960 0.000 0.000 0.313 43 G C -1.114 173.852 174.900 0.110 0.000 1.227 43 G CA 0.293 45.461 45.100 0.114 0.000 0.979 43 G HN 1.497 nan 8.290 nan 0.000 0.486 44 A N -0.512 122.400 122.820 0.154 0.000 2.564 44 A HA 0.874 5.194 4.320 0.000 0.000 0.291 44 A C -0.446 177.262 177.584 0.206 0.000 1.102 44 A CA 0.043 52.178 52.037 0.163 0.000 0.660 44 A CB 1.107 20.194 19.000 0.146 0.000 1.283 44 A HN 2.015 nan 8.150 nan 0.000 0.430 45 S N -0.542 115.289 115.700 0.217 0.000 2.548 45 S HA 0.696 5.167 4.470 0.000 0.000 0.286 45 S C -1.112 173.635 174.600 0.245 0.000 1.098 45 S CA -0.601 57.753 58.200 0.257 0.000 0.930 45 S CB 1.481 64.827 63.200 0.244 0.000 1.070 45 S HN 1.630 nan 8.310 nan 0.000 0.480 46 L N 2.900 124.289 121.223 0.277 0.000 2.278 46 L HA 0.526 4.867 4.340 0.000 0.000 0.287 46 L C 0.372 177.370 176.870 0.214 0.000 1.072 46 L CA -0.350 54.638 54.840 0.247 0.000 0.819 46 L CB 0.381 42.582 42.059 0.238 0.000 1.176 46 L HN 0.841 nan 8.230 nan 0.000 0.435 47 I N 1.710 122.406 120.570 0.210 0.000 3.974 47 I HA 0.479 4.650 4.170 0.000 0.000 0.334 47 I C 0.068 176.295 176.117 0.183 0.000 1.437 47 I CA 0.206 61.601 61.300 0.159 0.000 1.113 47 I CB -0.183 37.901 38.000 0.141 0.000 1.063 47 I HN 0.608 nan 8.210 nan 0.000 0.400 48 S N -0.249 115.599 115.700 0.248 0.000 2.690 48 S HA 0.062 4.532 4.470 0.000 0.000 0.264 48 S C -0.143 174.718 174.600 0.434 0.000 1.040 48 S CA -0.105 58.294 58.200 0.331 0.000 0.869 48 S CB 0.335 63.741 63.200 0.344 0.000 1.132 48 S HN 0.330 nan 8.310 nan 0.000 0.474 49 D N 0.169 120.844 120.400 0.458 0.000 2.218 49 D HA 0.080 4.720 4.640 0.000 0.000 0.204 49 D C 1.640 178.012 176.300 0.120 0.000 0.976 49 D CA 1.623 55.770 54.000 0.245 0.000 0.853 49 D CB -0.240 40.488 40.800 -0.121 0.000 0.939 49 D HN 0.844 nan 8.370 nan 0.000 0.481 50 R N -0.699 119.854 120.500 0.088 0.000 2.487 50 R HA 0.347 4.687 4.340 0.000 0.000 0.272 50 R C -0.382 175.750 176.300 -0.281 0.000 0.928 50 R CA -0.197 55.830 56.100 -0.123 0.000 1.077 50 R CB -0.873 29.282 30.300 -0.242 0.000 1.265 50 R HN 0.235 nan 8.270 nan 0.000 0.537 51 W N -0.581 120.777 121.300 0.097 0.000 2.573 51 W HA 0.663 5.323 4.660 0.000 0.000 0.326 51 W C -0.591 175.991 176.519 0.105 0.000 1.049 51 W CA -0.945 56.450 57.345 0.083 0.000 1.220 51 W CB 2.310 31.799 29.460 0.049 0.000 1.373 51 W HN -0.117 nan 8.180 nan 0.000 0.507 52 V N 4.740 124.880 119.914 0.377 0.000 2.588 52 V HA 0.388 4.508 4.120 0.000 0.000 0.304 52 V C -0.909 175.356 176.094 0.285 0.000 1.042 52 V CA -1.030 61.437 62.300 0.279 0.000 0.877 52 V CB 1.564 33.507 31.823 0.201 0.000 0.996 52 V HN 0.305 nan 8.190 nan 0.000 0.425 53 L N 4.229 125.598 121.223 0.244 0.000 2.322 53 L HA 0.892 5.232 4.340 0.000 0.000 0.279 53 L C 0.081 177.067 176.870 0.193 0.000 1.036 53 L CA 0.982 55.959 54.840 0.228 0.000 0.807 53 L CB 1.768 43.953 42.059 0.210 0.000 1.226 53 L HN 0.900 nan 8.230 nan 0.000 0.433 54 T N 2.585 117.243 114.554 0.173 0.000 2.665 54 T HA 0.798 5.149 4.350 0.000 0.000 0.303 54 T C -1.574 173.171 174.700 0.074 0.000 1.334 54 T CA -0.034 62.134 62.100 0.114 0.000 1.011 54 T CB 1.068 69.983 68.868 0.078 0.000 1.573 54 T HN 0.827 nan 8.240 nan 0.000 0.492 55 A N 0.743 123.561 122.820 -0.003 0.000 2.290 55 A HA 0.752 5.072 4.320 0.000 0.000 0.310 55 A C 1.456 178.939 177.584 -0.168 0.000 1.202 55 A CA 0.243 52.249 52.037 -0.052 0.000 0.837 55 A CB 0.461 19.425 19.000 -0.060 0.000 1.139 55 A HN 1.239 nan 8.150 nan 0.000 0.509 56 A N 1.710 124.392 122.820 -0.231 0.000 1.892 56 A HA -0.214 4.106 4.320 0.000 0.000 0.218 56 A C 1.827 179.183 177.584 -0.380 0.000 1.188 56 A CA 1.939 53.696 52.037 -0.466 0.000 0.631 56 A CB -1.150 17.179 19.000 -1.118 0.000 0.822 56 A HN 1.169 nan 8.150 nan 0.000 0.447 57 H N -1.556 117.390 119.070 -0.206 0.000 2.568 57 H HA -0.071 4.485 4.556 0.000 0.000 0.281 57 H C 1.643 176.945 175.328 -0.043 0.000 1.028 57 H CA 1.295 57.352 56.048 0.015 0.000 1.199 57 H CB -0.755 29.087 29.762 0.133 0.000 1.352 57 H HN 0.424 nan 8.280 nan 0.000 0.605 58 c N 0.912 119.226 118.600 -0.476 0.000 2.495 58 c HA 0.251 4.821 4.570 0.000 0.000 0.275 58 c C 1.479 175.465 174.090 -0.174 0.000 1.392 58 c CA -0.267 55.850 56.329 -0.355 0.000 1.766 58 c CB -0.524 41.804 42.510 -0.302 0.000 1.933 58 c HN 0.353 nan 8.230 nan 0.000 0.519 59 L N 0.264 121.398 121.223 -0.149 0.000 2.365 59 L HA 0.453 4.793 4.340 0.000 0.000 0.267 59 L C 0.567 177.383 176.870 -0.091 0.000 1.033 59 L CA -0.154 54.627 54.840 -0.099 0.000 0.802 59 L CB 0.959 42.967 42.059 -0.083 0.000 1.267 59 L HN 0.088 nan 8.230 nan 0.000 0.457 60 T N -3.784 110.747 114.554 -0.037 0.000 2.943 60 T HA 0.262 4.612 4.350 0.000 0.000 0.284 60 T C 0.677 175.355 174.700 -0.037 0.000 1.015 60 T CA -0.729 61.346 62.100 -0.042 0.000 1.042 60 T CB 1.648 70.493 68.868 -0.039 0.000 1.055 60 T HN 0.558 nan 8.240 nan 0.000 0.500 61 E N 1.319 121.490 120.200 -0.048 0.000 2.236 61 E HA -0.245 4.105 4.350 0.000 0.000 0.205 61 E C 1.526 178.109 176.600 -0.028 0.000 1.028 61 E CA 2.171 58.545 56.400 -0.042 0.000 0.827 61 E CB -0.507 29.157 29.700 -0.060 0.000 0.735 61 E HN 0.767 nan 8.360 nan 0.000 0.470 62 N N -0.027 118.657 118.700 -0.027 0.000 2.395 62 N HA -0.042 4.698 4.740 0.000 0.000 0.175 62 N C 0.826 176.329 175.510 -0.013 0.000 1.029 62 N CA 0.881 53.919 53.050 -0.020 0.000 0.897 62 N CB 0.204 38.678 38.487 -0.021 0.000 0.991 62 N HN 0.108 nan 8.380 nan 0.000 0.441 63 D N 0.528 120.920 120.400 -0.012 0.000 2.219 63 D HA -0.035 4.605 4.640 0.000 0.000 0.205 63 D C 0.458 176.763 176.300 0.009 0.000 0.970 63 D CA 0.751 54.748 54.000 -0.006 0.000 0.851 63 D CB 0.213 41.006 40.800 -0.012 0.000 0.943 63 D HN 0.279 nan 8.370 nan 0.000 0.488 64 L N 0.300 121.530 121.223 0.011 0.000 2.358 64 L HA 0.583 4.923 4.340 0.000 0.000 0.268 64 L C -0.059 176.835 176.870 0.039 0.000 1.032 64 L CA -0.820 54.041 54.840 0.034 0.000 0.805 64 L CB 1.932 44.008 42.059 0.027 0.000 1.253 64 L HN -0.114 nan 8.230 nan 0.000 0.452 65 L N 0.546 121.816 121.223 0.078 0.000 2.506 65 L HA 0.686 5.027 4.340 0.000 0.000 0.257 65 L C -1.747 175.200 176.870 0.128 0.000 0.964 65 L CA -0.546 54.330 54.840 0.061 0.000 0.836 65 L CB 2.364 44.429 42.059 0.010 0.000 1.384 65 L HN 0.326 nan 8.230 nan 0.000 0.410 66 V N 3.486 123.456 119.914 0.093 0.000 2.815 66 V HA 0.673 4.793 4.120 0.000 0.000 0.314 66 V C -0.575 175.583 176.094 0.106 0.000 1.064 66 V CA -0.558 61.828 62.300 0.142 0.000 0.952 66 V CB 2.250 34.139 31.823 0.111 0.000 1.020 66 V HN 0.758 nan 8.190 nan 0.000 0.439 67 R N 4.084 124.684 120.500 0.166 0.000 2.483 67 R HA 0.639 4.979 4.340 0.000 0.000 0.303 67 R C -1.368 175.012 176.300 0.133 0.000 0.987 67 R CA -0.440 55.721 56.100 0.103 0.000 0.881 67 R CB 1.841 32.184 30.300 0.073 0.000 1.177 67 R HN 0.580 nan 8.270 nan 0.000 0.451 68 I N 0.258 120.888 120.570 0.101 0.000 2.750 68 I HA 0.409 4.579 4.170 0.000 0.000 0.308 68 I C 1.246 177.420 176.117 0.095 0.000 1.016 68 I CA -0.481 60.891 61.300 0.120 0.000 1.098 68 I CB 1.931 40.008 38.000 0.130 0.000 1.279 68 I HN 0.865 nan 8.210 nan 0.000 0.454 69 G N 2.636 111.503 108.800 0.113 0.000 2.212 69 G HA2 -0.252 3.708 3.960 0.000 0.000 0.266 69 G HA3 -0.252 3.708 3.960 0.000 0.000 0.266 69 G C 0.354 175.297 174.900 0.071 0.000 0.978 69 G CA -0.088 45.074 45.100 0.104 0.000 0.632 69 G HN 0.604 nan 8.290 nan 0.000 0.537 70 K N -0.374 120.089 120.400 0.105 0.000 2.319 70 K HA 0.372 4.693 4.320 0.000 0.000 0.265 70 K C 0.936 177.724 176.600 0.313 0.000 1.000 70 K CA 0.086 56.457 56.287 0.139 0.000 0.943 70 K CB 0.622 33.191 32.500 0.115 0.000 0.950 70 K HN 0.415 nan 8.250 nan 0.000 0.485 71 H N -0.538 118.659 119.070 0.213 0.000 3.580 71 H HA 0.073 4.629 4.556 0.000 0.000 0.245 71 H C -0.593 175.010 175.328 0.459 0.000 1.015 71 H CA 0.084 56.284 56.048 0.253 0.000 1.113 71 H CB 1.123 30.922 29.762 0.062 0.000 1.469 71 H HN 0.440 nan 8.280 nan 0.000 0.554 72 S N 0.812 116.729 115.700 0.361 0.000 2.478 72 S HA 0.314 4.784 4.470 0.000 0.000 0.312 72 S C 0.961 175.582 174.600 0.036 0.000 1.094 72 S CA -0.712 57.645 58.200 0.262 0.000 1.081 72 S CB 2.012 65.320 63.200 0.179 0.000 1.007 72 S HN 0.521 nan 8.310 nan 0.000 0.475 73 R N 2.673 123.105 120.500 -0.113 0.000 2.115 73 R HA -0.070 4.270 4.340 0.000 0.000 0.230 73 R C 1.728 177.927 176.300 -0.168 0.000 1.111 73 R CA 2.381 58.191 56.100 -0.483 0.000 0.976 73 R CB -0.549 29.502 30.300 -0.415 0.000 0.870 73 R HN 0.834 nan 8.270 nan 0.000 0.445 74 T N -1.437 113.093 114.554 -0.039 0.000 3.139 74 T HA -0.012 4.338 4.350 0.000 0.000 0.226 74 T C 0.864 175.575 174.700 0.018 0.000 1.010 74 T CA -0.266 61.833 62.100 -0.002 0.000 1.487 74 T CB -0.569 68.314 68.868 0.025 0.000 1.204 74 T HN 0.199 nan 8.240 nan 0.000 0.437 75 R N 1.092 121.616 120.500 0.039 0.000 2.478 75 R HA -0.039 4.301 4.340 0.000 0.000 0.281 75 R C 0.084 176.422 176.300 0.064 0.000 0.939 75 R CA -0.098 56.036 56.100 0.057 0.000 1.120 75 R CB -0.248 30.083 30.300 0.053 0.000 0.885 75 R HN 0.601 nan 8.270 nan 0.000 0.415 76 Y N 3.802 124.082 120.300 -0.034 0.000 2.561 76 Y HA 0.313 4.863 4.550 0.000 0.000 0.422 76 Y C -0.070 175.804 175.900 -0.043 0.000 1.402 76 Y CA -0.217 57.854 58.100 -0.048 0.000 1.876 76 Y CB 0.587 39.015 38.460 -0.054 0.000 1.768 76 Y HN 0.646 nan 8.280 nan 0.000 0.631 77 R N 1.011 121.313 120.500 -0.330 0.000 2.560 77 R HA 0.201 4.541 4.340 0.000 0.000 0.267 77 R C -1.159 175.079 176.300 -0.103 0.000 1.150 77 R CA -0.025 56.008 56.100 -0.112 0.000 0.997 77 R CB 0.430 30.811 30.300 0.136 0.000 1.250 77 R HN 0.955 nan 8.270 nan 0.000 0.433 78 N N 2.681 121.342 118.700 -0.066 0.000 2.782 78 N HA -0.230 4.511 4.740 0.000 0.000 0.251 78 N C 0.141 175.614 175.510 -0.062 0.000 1.101 78 N CA 1.186 54.217 53.050 -0.032 0.000 0.764 78 N CB -0.573 37.915 38.487 0.003 0.000 1.122 78 N HN 0.570 nan 8.380 nan 0.000 0.561 79 I N -0.769 119.703 120.570 -0.163 0.000 3.990 79 I HA 0.010 4.180 4.170 0.000 0.000 0.275 79 I C 0.964 176.982 176.117 -0.165 0.000 1.157 79 I CA -0.143 61.015 61.300 -0.236 0.000 1.338 79 I CB 0.198 37.881 38.000 -0.528 0.000 1.588 79 I HN 0.175 nan 8.210 nan 0.000 0.441 80 E N 2.879 122.940 120.200 -0.231 0.000 2.345 80 E HA 0.423 4.773 4.350 0.000 0.000 0.259 80 E C -0.941 175.602 176.600 -0.094 0.000 1.117 80 E CA -0.449 55.856 56.400 -0.158 0.000 0.913 80 E CB 1.338 30.893 29.700 -0.241 0.000 1.057 80 E HN -0.085 nan 8.360 nan 0.000 0.432 81 K N 1.429 121.812 120.400 -0.029 0.000 2.513 81 K HA 0.441 4.761 4.320 0.000 0.000 0.251 81 K C -1.040 175.565 176.600 0.009 0.000 0.939 81 K CA -0.335 55.955 56.287 0.004 0.000 0.793 81 K CB 1.814 34.337 32.500 0.038 0.000 1.241 81 K HN 0.505 nan 8.250 nan 0.000 0.431 82 I N 0.749 121.321 120.570 0.004 0.000 2.566 82 I HA 0.523 4.693 4.170 0.000 0.000 0.303 82 I C -0.111 176.007 176.117 0.001 0.000 0.983 82 I CA -0.672 60.621 61.300 -0.011 0.000 1.235 82 I CB 1.908 39.890 38.000 -0.030 0.000 1.386 82 I HN 0.454 nan 8.210 nan 0.000 0.494 83 S N 4.775 120.476 115.700 0.002 0.000 2.562 83 S HA 0.542 5.012 4.470 0.000 0.000 0.274 83 S C -0.889 173.709 174.600 -0.003 0.000 1.160 83 S CA -0.688 57.513 58.200 0.002 0.000 0.933 83 S CB 1.280 64.489 63.200 0.015 0.000 1.100 83 S HN 0.426 nan 8.310 nan 0.000 0.468 84 M N 3.321 122.913 119.600 -0.015 0.000 2.227 84 M HA 0.563 5.043 4.480 0.000 0.000 0.316 84 M C -0.845 175.441 176.300 -0.023 0.000 1.144 84 M CA -0.358 54.932 55.300 -0.017 0.000 1.121 84 M CB 0.694 33.280 32.600 -0.024 0.000 1.440 84 M HN 0.637 nan 8.290 nan 0.000 0.473 85 L N 1.270 122.479 121.223 -0.023 0.000 2.295 85 L HA 0.334 4.674 4.340 0.000 0.000 0.285 85 L C 1.021 177.860 176.870 -0.052 0.000 1.035 85 L CA -0.253 54.566 54.840 -0.035 0.000 0.806 85 L CB 1.294 43.342 42.059 -0.020 0.000 1.214 85 L HN 0.807 nan 8.230 nan 0.000 0.426 86 E N 2.147 122.303 120.200 -0.074 0.000 2.057 86 E HA -0.021 4.330 4.350 0.000 0.000 0.190 86 E C 0.037 176.589 176.600 -0.080 0.000 0.969 86 E CA 0.754 57.111 56.400 -0.071 0.000 0.812 86 E CB 0.650 30.299 29.700 -0.085 0.000 0.777 86 E HN 0.400 nan 8.360 nan 0.000 0.455 87 K N 0.084 120.428 120.400 -0.094 0.000 2.527 87 K HA 0.432 4.752 4.320 0.000 0.000 0.260 87 K C -1.684 174.793 176.600 -0.205 0.000 0.937 87 K CA -0.420 55.749 56.287 -0.196 0.000 0.826 87 K CB 1.604 33.950 32.500 -0.257 0.000 1.359 87 K HN 0.007 nan 8.250 nan 0.000 0.434 88 I N 4.196 124.563 120.570 -0.338 0.000 2.404 88 I HA 0.366 4.536 4.170 0.000 0.000 0.293 88 I C -0.992 174.910 176.117 -0.360 0.000 0.992 88 I CA -0.904 60.289 61.300 -0.178 0.000 1.149 88 I CB 1.101 39.044 38.000 -0.094 0.000 1.315 88 I HN 0.571 nan 8.210 nan 0.000 0.446 89 Y N 6.578 126.938 120.300 0.100 0.000 2.332 89 Y HA 0.509 5.060 4.550 0.000 0.000 0.326 89 Y C -0.141 175.933 175.900 0.290 0.000 0.978 89 Y CA -0.565 57.628 58.100 0.155 0.000 1.205 89 Y CB 1.309 39.839 38.460 0.117 0.000 1.131 89 Y HN 0.312 nan 8.280 nan 0.000 0.462 90 I N 3.618 124.372 120.570 0.307 0.000 2.336 90 I HA 0.157 4.327 4.170 0.000 0.000 0.292 90 I C 0.314 176.525 176.117 0.156 0.000 0.991 90 I CA -0.889 60.514 61.300 0.172 0.000 1.227 90 I CB 0.820 38.841 38.000 0.036 0.000 1.366 90 I HN 0.622 nan 8.210 nan 0.000 0.466 91 H N 9.221 128.118 119.070 -0.289 0.000 3.140 91 H HA -0.019 4.537 4.556 0.000 0.000 0.316 91 H C -1.542 173.688 175.328 -0.163 0.000 0.986 91 H CA -0.633 55.010 56.048 -0.675 0.000 1.397 91 H CB 1.187 30.331 29.762 -1.029 0.000 1.377 91 H HN 0.413 nan 8.280 nan 0.000 0.585 92 P HA -0.145 nan 4.420 nan 0.000 0.218 92 P C 0.598 178.014 177.300 0.193 0.000 1.148 92 P CA 1.374 64.517 63.100 0.073 0.000 0.822 92 P CB 0.221 31.925 31.700 0.008 0.000 0.784 93 R N -1.452 119.268 120.500 0.366 0.000 2.426 93 R HA 0.093 4.433 4.340 0.000 0.000 0.263 93 R C 0.375 176.762 176.300 0.144 0.000 0.961 93 R CA -0.597 55.632 56.100 0.215 0.000 1.086 93 R CB -0.640 29.765 30.300 0.175 0.000 1.186 93 R HN 0.194 nan 8.270 nan 0.000 0.537 94 Y N 2.050 122.395 120.300 0.075 0.000 2.677 94 Y HA -0.024 4.526 4.550 0.000 0.000 0.335 94 Y C -0.296 175.656 175.900 0.086 0.000 1.162 94 Y CA -0.903 57.218 58.100 0.034 0.000 1.483 94 Y CB -0.074 38.434 38.460 0.080 0.000 1.209 94 Y HN -0.082 nan 8.280 nan 0.000 0.528 95 N N 8.287 126.825 118.700 -0.270 0.000 2.589 95 N HA 0.119 4.860 4.740 0.000 0.000 0.232 95 N C -0.672 174.530 175.510 -0.514 0.000 1.015 95 N CA -0.784 52.026 53.050 -0.401 0.000 0.931 95 N CB 0.082 38.425 38.487 -0.239 0.000 1.150 95 N HN 0.684 nan 8.380 nan 0.000 0.512 96 W N 4.201 125.067 121.300 -0.724 0.000 2.708 96 W HA 0.320 4.980 4.660 0.000 0.000 0.440 96 W C 0.243 176.613 176.519 -0.249 0.000 0.688 96 W CA -0.627 56.408 57.345 -0.518 0.000 2.213 96 W CB -0.891 28.257 29.460 -0.520 0.000 1.209 96 W HN 0.507 nan 8.180 nan 0.000 0.783 97 E N 2.505 122.530 120.200 -0.293 0.000 2.485 97 E HA -0.373 3.977 4.350 0.000 0.000 0.251 97 E C 1.211 177.775 176.600 -0.060 0.000 1.042 97 E CA 2.964 59.272 56.400 -0.153 0.000 1.158 97 E CB -0.486 29.123 29.700 -0.151 0.000 1.065 97 E HN 0.411 nan 8.360 nan 0.000 0.502 98 N N -0.716 117.951 118.700 -0.056 0.000 2.160 98 N HA 0.149 4.889 4.740 0.000 0.000 0.226 98 N C 0.082 175.624 175.510 0.055 0.000 1.256 98 N CA -0.002 53.061 53.050 0.022 0.000 0.890 98 N CB 0.345 38.819 38.487 -0.020 0.000 1.116 98 N HN 0.250 nan 8.380 nan 0.000 0.517 99 L N -0.060 121.176 121.223 0.021 0.000 4.040 99 L HA -0.244 4.096 4.340 0.000 0.000 0.410 99 L C -0.568 176.375 176.870 0.121 0.000 1.187 99 L CA 0.578 55.486 54.840 0.113 0.000 0.956 99 L CB -1.649 40.498 42.059 0.146 0.000 2.022 99 L HN 0.294 nan 8.230 nan 0.000 0.897 100 D N 1.006 121.421 120.400 0.025 0.000 2.443 100 D HA 0.216 4.857 4.640 0.000 0.000 0.239 100 D C 0.942 177.257 176.300 0.024 0.000 1.136 100 D CA 0.398 54.394 54.000 -0.006 0.000 0.879 100 D CB 0.465 41.229 40.800 -0.061 0.000 1.195 100 D HN 0.190 nan 8.370 nan 0.000 0.443 101 R N 1.562 122.033 120.500 -0.048 0.000 3.336 101 R HA -0.216 4.124 4.340 0.000 0.000 0.260 101 R C -0.818 175.483 176.300 0.002 0.000 1.032 101 R CA 0.632 56.628 56.100 -0.174 0.000 0.693 101 R CB -1.556 28.470 30.300 -0.457 0.000 1.134 101 R HN 0.473 nan 8.270 nan 0.000 0.433 102 D N 1.291 121.754 120.400 0.105 0.000 2.551 102 D HA 0.303 4.944 4.640 0.000 0.000 0.223 102 D C -0.150 176.147 176.300 -0.006 0.000 1.144 102 D CA 0.082 54.160 54.000 0.130 0.000 1.025 102 D CB 0.163 41.117 40.800 0.256 0.000 1.085 102 D HN 0.385 nan 8.370 nan 0.000 0.506 103 I N 0.821 121.319 120.570 -0.120 0.000 2.894 103 I HA 0.732 4.902 4.170 0.000 0.000 0.302 103 I C -1.820 174.273 176.117 -0.039 0.000 1.188 103 I CA -0.760 60.518 61.300 -0.038 0.000 1.014 103 I CB 1.876 39.884 38.000 0.014 0.000 1.242 103 I HN 0.267 nan 8.210 nan 0.000 0.430 104 A N 6.668 129.578 122.820 0.149 0.000 2.589 104 A HA 0.735 5.056 4.320 0.000 0.000 0.296 104 A C -2.128 175.686 177.584 0.385 0.000 1.062 104 A CA -0.498 51.706 52.037 0.278 0.000 0.686 104 A CB 1.612 20.671 19.000 0.099 0.000 1.282 104 A HN 0.624 nan 8.150 nan 0.000 0.404 105 L N 1.480 122.998 121.223 0.491 0.000 2.334 105 L HA 0.737 5.077 4.340 0.000 0.000 0.273 105 L C -0.445 176.729 176.870 0.506 0.000 1.013 105 L CA -0.394 54.711 54.840 0.443 0.000 0.816 105 L CB 1.942 44.153 42.059 0.253 0.000 1.278 105 L HN 0.771 nan 8.230 nan 0.000 0.431 106 M N 3.371 123.245 119.600 0.456 0.000 2.213 106 M HA 0.366 4.846 4.480 0.000 0.000 0.286 106 M C -0.886 175.470 176.300 0.093 0.000 1.008 106 M CA -0.495 54.968 55.300 0.273 0.000 0.937 106 M CB 2.330 35.024 32.600 0.157 0.000 1.600 106 M HN 0.348 nan 8.290 nan 0.000 0.450 107 K N 4.033 124.335 120.400 -0.163 0.000 2.248 107 K HA 0.552 4.872 4.320 0.000 0.000 0.281 107 K C -0.990 175.413 176.600 -0.328 0.000 1.054 107 K CA -0.422 55.453 56.287 -0.688 0.000 0.903 107 K CB 0.860 32.824 32.500 -0.893 0.000 1.077 107 K HN 0.719 nan 8.250 nan 0.000 0.474 108 L N 4.937 125.982 121.223 -0.297 0.000 2.426 108 L HA 0.086 4.427 4.340 0.000 0.000 0.271 108 L C 1.563 178.346 176.870 -0.146 0.000 1.169 108 L CA -0.154 54.596 54.840 -0.151 0.000 0.836 108 L CB 0.671 42.673 42.059 -0.094 0.000 1.112 108 L HN 0.755 nan 8.230 nan 0.000 0.465 109 K N 1.983 122.329 120.400 -0.090 0.000 2.009 109 K HA -0.148 4.172 4.320 0.000 0.000 0.210 109 K C 0.707 177.265 176.600 -0.070 0.000 1.049 109 K CA 1.986 58.229 56.287 -0.072 0.000 0.929 109 K CB -0.066 32.405 32.500 -0.048 0.000 0.714 109 K HN 0.637 nan 8.250 nan 0.000 0.440 110 K N 1.798 122.161 120.400 -0.061 0.000 2.324 110 K HA 0.364 4.684 4.320 0.000 0.000 0.253 110 K C -2.865 173.699 176.600 -0.059 0.000 0.932 110 K CA -2.062 54.192 56.287 -0.056 0.000 0.799 110 K CB 1.022 33.498 32.500 -0.040 0.000 1.154 110 K HN -0.162 nan 8.250 nan 0.000 0.425 111 P HA 0.113 nan 4.420 nan 0.000 0.269 111 P C -0.398 176.864 177.300 -0.063 0.000 1.211 111 P CA -0.477 62.578 63.100 -0.074 0.000 0.781 111 P CB 0.919 32.561 31.700 -0.097 0.000 0.877 112 V N 1.446 121.334 119.914 -0.044 0.000 2.630 112 V HA 0.685 4.805 4.120 0.000 0.000 0.305 112 V C -0.406 175.627 176.094 -0.102 0.000 1.046 112 V CA -0.846 61.449 62.300 -0.008 0.000 0.934 112 V CB 1.311 33.194 31.823 0.099 0.000 1.003 112 V HN 0.680 nan 8.190 nan 0.000 0.451 113 A N 5.903 128.689 122.820 -0.058 0.000 2.331 113 A HA 0.696 5.016 4.320 0.000 0.000 0.283 113 A C -0.468 177.170 177.584 0.089 0.000 1.142 113 A CA -0.331 51.640 52.037 -0.110 0.000 0.812 113 A CB 0.028 19.002 19.000 -0.043 0.000 1.074 113 A HN 0.672 nan 8.150 nan 0.000 0.497 114 F N 1.427 121.378 119.950 0.001 0.000 2.403 114 F HA 0.571 5.098 4.527 0.000 0.000 0.320 114 F C 1.312 177.129 175.800 0.030 0.000 1.176 114 F CA -0.071 57.929 58.000 0.000 0.000 1.206 114 F CB 0.835 39.787 39.000 -0.079 0.000 1.235 114 F HN 0.825 nan 8.300 nan 0.000 0.565 115 S N -1.108 114.742 115.700 0.250 0.000 2.680 115 S HA 0.239 4.709 4.470 0.000 0.000 0.276 115 S C -0.070 174.521 174.600 -0.015 0.000 1.189 115 S CA -0.745 57.523 58.200 0.114 0.000 0.909 115 S CB 0.943 64.222 63.200 0.132 0.000 1.227 115 S HN 0.353 nan 8.310 nan 0.000 0.501 116 D N 0.143 120.391 120.400 -0.254 0.000 2.264 116 D HA 0.039 4.679 4.640 0.000 0.000 0.208 116 D C 0.788 176.755 176.300 -0.554 0.000 0.966 116 D CA 1.494 55.196 54.000 -0.496 0.000 0.864 116 D CB -0.277 40.029 40.800 -0.825 0.000 0.933 116 D HN 0.587 nan 8.370 nan 0.000 0.499 117 Y N -0.431 119.860 120.300 -0.015 0.000 2.467 117 Y HA 0.375 4.925 4.550 0.000 0.000 0.250 117 Y C 0.724 176.609 175.900 -0.026 0.000 1.155 117 Y CA -0.185 57.890 58.100 -0.043 0.000 1.249 117 Y CB 0.773 39.216 38.460 -0.028 0.000 1.146 117 Y HN -0.211 nan 8.280 nan 0.000 0.524 118 I N 0.168 120.811 120.570 0.122 0.000 2.500 118 I HA 0.326 4.496 4.170 0.000 0.000 0.286 118 I C -1.348 174.812 176.117 0.071 0.000 1.063 118 I CA -0.528 60.848 61.300 0.125 0.000 1.062 118 I CB 1.864 39.991 38.000 0.211 0.000 1.223 118 I HN 0.051 nan 8.210 nan 0.000 0.435 119 H N 6.971 125.949 119.070 -0.153 0.000 3.086 119 H HA 0.390 4.946 4.556 0.000 0.000 0.353 119 H C -2.854 172.382 175.328 -0.152 0.000 1.134 119 H CA -1.029 54.801 56.048 -0.362 0.000 1.248 119 H CB 3.146 32.797 29.762 -0.185 0.000 1.878 119 H HN 0.217 nan 8.280 nan 0.000 0.527 120 P HA 0.085 nan 4.420 nan 0.000 0.274 120 P C -0.791 176.649 177.300 0.234 0.000 1.246 120 P CA -0.310 62.807 63.100 0.029 0.000 0.795 120 P CB 1.717 33.347 31.700 -0.116 0.000 1.006 121 V N 1.010 120.940 119.914 0.026 0.000 2.732 121 V HA 0.307 4.428 4.120 0.000 0.000 0.310 121 V C -0.184 175.753 176.094 -0.262 0.000 1.053 121 V CA -0.645 61.409 62.300 -0.411 0.000 0.957 121 V CB 1.558 32.784 31.823 -0.995 0.000 1.018 121 V HN 0.702 nan 8.190 nan 0.000 0.452 122 C N 5.565 124.642 119.300 -0.371 0.000 2.534 122 C HA 0.482 4.942 4.460 0.000 0.000 0.385 122 C C 0.247 175.185 174.990 -0.087 0.000 1.264 122 C CA -0.818 58.024 59.018 -0.293 0.000 2.342 122 C CB -0.150 27.178 27.740 -0.687 0.000 2.564 122 C HN 0.714 nan 8.230 nan 0.000 0.603 123 L N 4.681 125.954 121.223 0.084 0.000 2.325 123 L HA 0.416 4.757 4.340 0.000 0.000 0.279 123 L C -1.759 175.342 176.870 0.385 0.000 1.054 123 L CA -1.341 53.625 54.840 0.210 0.000 0.804 123 L CB 1.161 43.315 42.059 0.159 0.000 1.200 123 L HN 0.467 nan 8.230 nan 0.000 0.436 124 P HA 0.103 nan 4.420 nan 0.000 0.274 124 P C -1.603 175.821 177.300 0.205 0.000 1.237 124 P CA -0.359 62.863 63.100 0.205 0.000 0.793 124 P CB 0.955 32.689 31.700 0.056 0.000 0.977 125 D N 0.888 121.269 120.400 -0.031 0.000 2.392 125 D HA 0.209 4.850 4.640 0.000 0.000 0.246 125 D C 1.092 177.127 176.300 -0.441 0.000 1.013 125 D CA -0.890 53.111 54.000 0.003 0.000 0.993 125 D CB 1.188 41.998 40.800 0.018 0.000 1.219 125 D HN 0.088 nan 8.370 nan 0.000 0.538 126 R N 0.503 120.788 120.500 -0.358 0.000 2.112 126 R HA -0.257 4.083 4.340 0.000 0.000 0.242 126 R C 1.915 177.929 176.300 -0.478 0.000 1.137 126 R CA 2.496 58.221 56.100 -0.624 0.000 0.944 126 R CB -0.567 29.696 30.300 -0.061 0.000 0.857 126 R HN 0.734 nan 8.270 nan 0.000 0.435 127 E N -0.707 119.328 120.200 -0.276 0.000 2.110 127 E HA -0.102 4.248 4.350 0.000 0.000 0.193 127 E C -0.290 176.142 176.600 -0.280 0.000 0.988 127 E CA 1.295 57.561 56.400 -0.224 0.000 0.804 127 E CB -0.040 29.573 29.700 -0.145 0.000 0.745 127 E HN 0.288 nan 8.360 nan 0.000 0.458 128 T N 1.589 115.924 114.554 -0.366 0.000 2.799 128 T HA 0.185 4.535 4.350 0.000 0.000 0.296 128 T C 0.812 175.277 174.700 -0.392 0.000 0.947 128 T CA 0.339 62.181 62.100 -0.429 0.000 1.141 128 T CB 0.751 69.191 68.868 -0.714 0.000 0.891 128 T HN 0.312 nan 8.240 nan 0.000 0.533 129 L N 1.271 122.453 121.223 -0.069 0.000 2.614 129 L HA -0.139 4.201 4.340 0.000 0.000 0.448 129 L C 0.758 177.607 176.870 -0.036 0.000 0.707 129 L CA 0.357 55.232 54.840 0.058 0.000 3.083 129 L CB -1.000 41.037 42.059 -0.037 0.000 0.738 129 L HN 0.486 nan 8.230 nan 0.000 0.734 130 L N 3.262 124.363 121.223 -0.205 0.000 2.416 130 L HA 0.203 4.544 4.340 0.000 0.000 0.243 130 L C 0.304 176.952 176.870 -0.369 0.000 1.373 130 L CA 1.436 56.073 54.840 -0.340 0.000 1.227 130 L CB -0.470 41.355 42.059 -0.391 0.000 1.428 130 L HN 0.304 nan 8.230 nan 0.000 0.425 131 Q N 1.158 120.677 119.800 -0.468 0.000 2.397 131 Q HA 0.554 4.895 4.340 0.000 0.000 0.275 131 Q C -0.221 175.497 176.000 -0.470 0.000 1.090 131 Q CA -0.854 54.607 55.803 -0.570 0.000 0.809 131 Q CB 2.327 30.505 28.738 -0.933 0.000 1.362 131 Q HN 0.536 nan 8.270 nan 0.000 0.431 132 A N 0.480 123.110 122.820 -0.316 0.000 2.540 132 A HA 0.433 4.754 4.320 0.000 0.000 0.239 132 A C 1.161 178.672 177.584 -0.121 0.000 1.061 132 A CA 1.263 53.189 52.037 -0.185 0.000 0.758 132 A CB -0.586 18.330 19.000 -0.140 0.000 0.991 132 A HN 1.036 nan 8.150 nan 0.000 0.502 133 G N 0.679 109.469 108.800 -0.016 0.000 2.420 133 G HA2 -0.231 3.730 3.960 0.000 0.000 0.221 133 G HA3 -0.231 3.730 3.960 0.000 0.000 0.221 133 G C 0.231 175.257 174.900 0.210 0.000 1.117 133 G CA 0.251 45.405 45.100 0.090 0.000 0.657 133 G HN 0.814 nan 8.290 nan 0.000 0.512 134 Y N 2.255 122.529 120.300 -0.044 0.000 2.578 134 Y HA 0.481 5.031 4.550 0.000 0.000 0.339 134 Y C 1.285 177.175 175.900 -0.016 0.000 1.231 134 Y CA -0.175 57.901 58.100 -0.040 0.000 1.461 134 Y CB 0.422 38.843 38.460 -0.065 0.000 1.323 134 Y HN 0.218 nan 8.280 nan 0.000 0.590 135 K N 1.374 121.838 120.400 0.107 0.000 2.164 135 K HA 0.673 4.993 4.320 0.000 0.000 0.258 135 K C 0.210 176.818 176.600 0.014 0.000 0.951 135 K CA -0.643 55.680 56.287 0.061 0.000 0.844 135 K CB 1.742 34.256 32.500 0.023 0.000 1.099 135 K HN 0.845 nan 8.250 nan 0.000 0.435 136 G N 0.969 109.725 108.800 -0.073 0.000 2.685 136 G HA2 0.525 4.485 3.960 0.000 0.000 0.298 136 G HA3 0.525 4.485 3.960 0.000 0.000 0.298 136 G C -1.370 173.198 174.900 -0.554 0.000 1.277 136 G CA -0.639 44.122 45.100 -0.564 0.000 0.986 136 G HN 0.523 nan 8.290 nan 0.000 0.487 137 R N -0.325 119.832 120.500 -0.572 0.000 2.534 137 R HA 0.633 4.974 4.340 0.000 0.000 0.301 137 R C -1.591 174.577 176.300 -0.219 0.000 0.961 137 R CA -0.436 55.527 56.100 -0.228 0.000 0.871 137 R CB 2.062 32.377 30.300 0.025 0.000 1.170 137 R HN 0.321 nan 8.270 nan 0.000 0.446 138 V N 3.176 123.061 119.914 -0.048 0.000 2.628 138 V HA 0.556 4.676 4.120 0.000 0.000 0.306 138 V C -0.302 175.828 176.094 0.061 0.000 1.045 138 V CA -0.518 61.839 62.300 0.096 0.000 0.905 138 V CB 2.096 34.072 31.823 0.255 0.000 0.997 138 V HN 1.027 nan 8.190 nan 0.000 0.436 139 T N 0.401 114.994 114.554 0.066 0.000 2.903 139 T HA 0.960 5.310 4.350 0.000 0.000 0.299 139 T C -0.236 174.439 174.700 -0.041 0.000 1.093 139 T CA -0.260 61.823 62.100 -0.030 0.000 1.002 139 T CB 2.130 70.959 68.868 -0.066 0.000 1.127 139 T HN 1.462 nan 8.240 nan 0.000 0.488 140 G N -0.430 108.257 108.800 -0.188 0.000 2.313 140 G HA2 0.384 4.344 3.960 0.000 0.000 0.296 140 G HA3 0.384 4.344 3.960 0.000 0.000 0.296 140 G C -1.750 172.944 174.900 -0.344 0.000 1.356 140 G CA -0.867 44.124 45.100 -0.181 0.000 0.833 140 G HN 0.693 nan 8.290 nan 0.000 0.552 141 W N 0.674 121.966 121.300 -0.014 0.000 3.005 141 W HA 0.495 5.155 4.660 0.000 0.000 0.374 141 W C 1.477 177.982 176.519 -0.023 0.000 1.076 141 W CA -0.006 57.322 57.345 -0.029 0.000 1.794 141 W CB 0.632 30.062 29.460 -0.050 0.000 1.113 141 W HN 0.842 nan 8.180 nan 0.000 0.584 142 G N 1.203 110.093 108.800 0.150 0.000 2.732 142 G HA2 -0.069 3.892 3.960 0.000 0.000 0.244 142 G HA3 -0.069 3.892 3.960 0.000 0.000 0.244 142 G C 0.042 174.992 174.900 0.083 0.000 1.226 142 G CA -0.398 44.763 45.100 0.101 0.000 0.860 142 G HN 0.047 nan 8.290 nan 0.000 0.583 143 N N -1.087 117.652 118.700 0.065 0.000 2.345 143 N HA -0.006 4.734 4.740 0.000 0.000 0.243 143 N C 1.549 177.087 175.510 0.047 0.000 1.246 143 N CA -0.008 53.075 53.050 0.054 0.000 0.863 143 N CB 0.614 39.127 38.487 0.043 0.000 1.096 143 N HN 0.374 nan 8.380 nan 0.000 0.446 144 L N 0.857 122.104 121.223 0.041 0.000 2.478 144 L HA 0.047 4.387 4.340 0.000 0.000 0.223 144 L C 0.598 177.485 176.870 0.029 0.000 1.140 144 L CA 0.736 55.595 54.840 0.032 0.000 0.842 144 L CB -0.518 41.558 42.059 0.028 0.000 0.953 144 L HN 0.649 nan 8.230 nan 0.000 0.452 145 K N -2.258 118.161 120.400 0.031 0.000 2.614 145 K HA 0.116 4.436 4.320 0.000 0.000 0.293 145 K C 0.408 177.024 176.600 0.027 0.000 1.045 145 K CA -0.766 55.537 56.287 0.027 0.000 0.880 145 K CB 0.815 33.328 32.500 0.022 0.000 1.552 145 K HN -0.313 nan 8.250 nan 0.000 0.404 146 E N 0.755 120.968 120.200 0.023 0.000 2.217 146 E HA -0.254 4.096 4.350 0.000 0.000 0.219 146 E C 1.082 177.696 176.600 0.024 0.000 1.070 146 E CA 2.803 59.217 56.400 0.022 0.000 0.889 146 E CB -0.076 29.634 29.700 0.017 0.000 0.768 146 E HN 0.432 nan 8.360 nan 0.000 0.465 147 V N -0.106 119.813 119.914 0.009 0.000 3.263 147 V HA 0.093 4.214 4.120 0.000 0.000 0.248 147 V C 2.414 178.515 176.094 0.012 0.000 1.145 147 V CA 0.871 63.177 62.300 0.010 0.000 1.107 147 V CB -0.069 31.757 31.823 0.006 0.000 0.797 147 V HN 0.404 nan 8.190 nan 0.000 0.467 148 G N 1.355 110.161 108.800 0.011 0.000 2.599 148 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 148 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 148 G C 1.080 175.990 174.900 0.017 0.000 1.193 148 G CA 1.466 46.574 45.100 0.013 0.000 0.778 148 G HN 0.637 nan 8.290 nan 0.000 0.589 149 K N -0.410 120.000 120.400 0.017 0.000 2.187 149 K HA 0.515 4.835 4.320 0.000 0.000 0.247 149 K C 1.576 178.191 176.600 0.025 0.000 1.019 149 K CA 0.531 56.830 56.287 0.020 0.000 0.893 149 K CB -0.762 31.749 32.500 0.017 0.000 1.025 149 K HN 1.811 nan 8.250 nan 0.000 0.500 150 G N -0.472 108.345 108.800 0.027 0.000 2.155 150 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 150 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 150 G C 0.153 175.079 174.900 0.043 0.000 0.983 150 G CA 0.699 45.818 45.100 0.032 0.000 0.676 150 G HN 0.805 nan 8.290 nan 0.000 0.528 151 Q N 1.256 121.084 119.800 0.048 0.000 2.294 151 Q HA 0.389 4.729 4.340 0.000 0.000 0.257 151 Q C -1.931 174.122 176.000 0.088 0.000 0.955 151 Q CA -1.572 54.272 55.803 0.068 0.000 0.936 151 Q CB 1.444 30.216 28.738 0.056 0.000 1.188 151 Q HN 0.354 nan 8.270 nan 0.000 0.420 152 P HA -0.047 nan 4.420 nan 0.000 0.268 152 P C 0.064 177.488 177.300 0.208 0.000 1.205 152 P CA 0.090 63.270 63.100 0.133 0.000 0.771 152 P CB 1.293 33.059 31.700 0.111 0.000 0.858 153 S N 1.997 117.787 115.700 0.151 0.000 2.425 153 S HA 0.074 4.544 4.470 0.000 0.000 0.225 153 S C 1.052 175.820 174.600 0.280 0.000 1.024 153 S CA 0.546 58.847 58.200 0.168 0.000 0.951 153 S CB -0.639 62.618 63.200 0.096 0.000 0.796 153 S HN 0.535 nan 8.310 nan 0.000 0.498 154 V N -1.009 119.000 119.914 0.157 0.000 2.914 154 V HA 0.713 4.833 4.120 0.000 0.000 0.314 154 V C -0.324 175.424 176.094 -0.576 0.000 1.084 154 V CA -1.602 60.663 62.300 -0.059 0.000 0.963 154 V CB 1.292 32.916 31.823 -0.333 0.000 1.025 154 V HN 0.270 nan 8.190 nan 0.000 0.432 155 L N 3.470 123.906 121.223 -1.311 0.000 2.678 155 L HA 0.174 4.514 4.340 0.000 0.000 0.285 155 L C 0.308 176.736 176.870 -0.737 0.000 1.233 155 L CA 1.279 55.201 54.840 -1.530 0.000 0.920 155 L CB -0.255 41.178 42.059 -1.043 0.000 1.176 155 L HN 0.868 nan 8.230 nan 0.000 0.495 156 Q N 3.856 123.292 119.800 -0.607 0.000 2.214 156 Q HA 0.601 4.941 4.340 0.000 0.000 0.251 156 Q C -0.905 174.960 176.000 -0.225 0.000 0.936 156 Q CA -0.441 55.180 55.803 -0.303 0.000 0.894 156 Q CB 2.237 30.858 28.738 -0.196 0.000 1.252 156 Q HN 0.586 nan 8.270 nan 0.000 0.448 157 V N 1.385 121.221 119.914 -0.129 0.000 2.971 157 V HA 0.789 4.909 4.120 0.000 0.000 0.309 157 V C -1.586 174.498 176.094 -0.017 0.000 1.130 157 V CA -0.655 61.598 62.300 -0.078 0.000 0.964 157 V CB 2.407 34.176 31.823 -0.090 0.000 1.029 157 V HN 0.530 nan 8.190 nan 0.000 0.427 158 V N 5.664 125.588 119.914 0.017 0.000 3.000 158 V HA 0.636 4.756 4.120 0.000 0.000 0.300 158 V C -1.511 174.624 176.094 0.068 0.000 1.251 158 V CA -0.682 61.657 62.300 0.064 0.000 0.972 158 V CB 2.710 34.591 31.823 0.097 0.000 1.065 158 V HN 0.988 nan 8.190 nan 0.000 0.431 159 N N 5.952 124.710 118.700 0.096 0.000 2.419 159 N HA 0.657 5.397 4.740 0.000 0.000 0.277 159 N C -1.110 174.438 175.510 0.062 0.000 1.006 159 N CA -0.171 52.917 53.050 0.063 0.000 0.923 159 N CB 1.788 40.325 38.487 0.084 0.000 1.140 159 N HN 0.602 nan 8.380 nan 0.000 0.488 160 L N 3.013 124.224 121.223 -0.019 0.000 2.365 160 L HA 0.587 4.927 4.340 0.000 0.000 0.273 160 L C -2.269 174.547 176.870 -0.090 0.000 1.000 160 L CA -1.965 52.795 54.840 -0.133 0.000 0.819 160 L CB 2.662 44.757 42.059 0.060 0.000 1.284 160 L HN 0.236 nan 8.230 nan 0.000 0.418 161 P HA 0.257 nan 4.420 nan 0.000 0.282 161 P C -0.532 176.760 177.300 -0.013 0.000 1.249 161 P CA -0.339 62.707 63.100 -0.091 0.000 0.806 161 P CB 1.361 32.973 31.700 -0.146 0.000 0.984 162 I N 2.135 122.723 120.570 0.031 0.000 2.556 162 I HA 0.070 4.241 4.170 0.000 0.000 0.284 162 I C 0.717 176.785 176.117 -0.082 0.000 1.114 162 I CA -0.305 60.977 61.300 -0.030 0.000 1.418 162 I CB 0.667 38.595 38.000 -0.120 0.000 1.394 162 I HN 0.057 nan 8.210 nan 0.000 0.552 163 V N 6.252 126.099 119.914 -0.111 0.000 2.644 163 V HA 0.139 4.260 4.120 0.000 0.000 0.295 163 V C 0.281 176.274 176.094 -0.168 0.000 1.053 163 V CA -0.809 61.356 62.300 -0.224 0.000 0.987 163 V CB 1.409 32.930 31.823 -0.502 0.000 1.006 163 V HN 0.671 nan 8.190 nan 0.000 0.472 164 E N 2.701 122.801 120.200 -0.166 0.000 2.366 164 E HA 0.083 4.434 4.350 0.000 0.000 0.266 164 E C 0.984 177.525 176.600 -0.098 0.000 1.015 164 E CA -0.113 56.218 56.400 -0.114 0.000 0.906 164 E CB 0.821 30.467 29.700 -0.090 0.000 0.979 164 E HN 0.486 nan 8.360 nan 0.000 0.443 165 R N 4.303 124.763 120.500 -0.066 0.000 2.133 165 R HA -0.207 4.133 4.340 0.000 0.000 0.245 165 R C -0.808 175.465 176.300 -0.045 0.000 1.137 165 R CA 2.179 58.252 56.100 -0.045 0.000 0.947 165 R CB -0.762 29.519 30.300 -0.031 0.000 0.865 165 R HN 0.413 nan 8.270 nan 0.000 0.437 166 P HA -0.062 nan 4.420 nan 0.000 0.217 166 P C 1.275 178.566 177.300 -0.014 0.000 1.151 166 P CA 0.850 63.936 63.100 -0.025 0.000 0.828 166 P CB 0.074 31.761 31.700 -0.021 0.000 0.788 167 V N 0.518 120.413 119.914 -0.031 0.000 2.392 167 V HA -0.286 3.834 4.120 0.000 0.000 0.249 167 V C 2.554 178.663 176.094 0.024 0.000 1.059 167 V CA 2.340 64.633 62.300 -0.012 0.000 1.051 167 V CB -1.499 30.282 31.823 -0.070 0.000 0.658 167 V HN 0.346 nan 8.190 nan 0.000 0.455 168 c N -1.249 117.330 118.600 -0.035 0.000 2.590 168 c HA 0.137 4.707 4.570 0.000 0.000 0.272 168 c C 2.399 176.544 174.090 0.092 0.000 1.338 168 c CA -0.259 56.119 56.329 0.081 0.000 1.746 168 c CB -0.855 41.679 42.510 0.040 0.000 2.020 168 c HN 0.459 nan 8.230 nan 0.000 0.531 169 K N 1.284 121.694 120.400 0.016 0.000 2.147 169 K HA -0.114 4.206 4.320 0.000 0.000 0.205 169 K C 1.070 177.687 176.600 0.029 0.000 1.049 169 K CA 1.729 58.012 56.287 -0.006 0.000 0.936 169 K CB -0.215 32.270 32.500 -0.025 0.000 0.722 169 K HN 0.551 nan 8.250 nan 0.000 0.446 170 D N -0.186 120.245 120.400 0.052 0.000 2.349 170 D HA -0.041 4.600 4.640 0.000 0.000 0.224 170 D C 1.354 177.704 176.300 0.083 0.000 1.029 170 D CA 0.646 54.680 54.000 0.057 0.000 0.879 170 D CB 0.359 41.191 40.800 0.054 0.000 0.906 170 D HN 0.177 nan 8.370 nan 0.000 0.528 171 S N -1.447 114.330 115.700 0.130 0.000 2.540 171 S HA 0.107 4.577 4.470 0.000 0.000 0.218 171 S C 0.796 175.452 174.600 0.094 0.000 0.977 171 S CA -0.318 57.962 58.200 0.133 0.000 0.918 171 S CB 0.795 64.157 63.200 0.270 0.000 0.806 171 S HN 0.044 nan 8.310 nan 0.000 0.496 172 T N 1.501 116.116 114.554 0.101 0.000 2.868 172 T HA 0.470 4.820 4.350 0.000 0.000 0.306 172 T C -0.079 174.656 174.700 0.058 0.000 1.224 172 T CA -0.924 61.233 62.100 0.095 0.000 1.012 172 T CB 1.709 70.719 68.868 0.236 0.000 1.221 172 T HN 0.365 nan 8.240 nan 0.000 0.499 173 R N 2.797 123.331 120.500 0.056 0.000 2.388 173 R HA 0.413 4.754 4.340 0.000 0.000 0.247 173 R C 0.148 176.474 176.300 0.044 0.000 0.931 173 R CA -0.200 55.924 56.100 0.041 0.000 1.082 173 R CB -0.206 30.118 30.300 0.040 0.000 1.135 173 R HN 0.449 nan 8.270 nan 0.000 0.525 174 I N 2.084 122.689 120.570 0.057 0.000 2.353 174 I HA 0.214 4.385 4.170 0.000 0.000 0.293 174 I C 0.379 176.466 176.117 -0.050 0.000 0.992 174 I CA -1.059 60.268 61.300 0.045 0.000 1.268 174 I CB 1.430 39.520 38.000 0.151 0.000 1.387 174 I HN 0.135 nan 8.210 nan 0.000 0.478 175 R N 7.364 127.834 120.500 -0.051 0.000 2.474 175 R HA 0.178 4.518 4.340 0.000 0.000 0.339 175 R C -0.573 175.648 176.300 -0.130 0.000 1.033 175 R CA 0.001 56.054 56.100 -0.078 0.000 0.997 175 R CB -0.155 30.108 30.300 -0.062 0.000 0.963 175 R HN 0.548 nan 8.270 nan 0.000 0.438 176 I N 5.320 125.788 120.570 -0.171 0.000 2.347 176 I HA -0.011 4.159 4.170 0.000 0.000 0.294 176 I C 1.335 177.373 176.117 -0.131 0.000 1.090 176 I CA -0.113 61.052 61.300 -0.225 0.000 1.314 176 I CB 1.005 38.830 38.000 -0.293 0.000 1.423 176 I HN 0.592 nan 8.210 nan 0.000 0.503 177 T N 0.936 115.424 114.554 -0.110 0.000 2.754 177 T HA 0.102 4.452 4.350 0.000 0.000 0.286 177 T C 0.856 175.528 174.700 -0.047 0.000 0.997 177 T CA -0.599 61.458 62.100 -0.072 0.000 0.982 177 T CB 1.142 69.968 68.868 -0.069 0.000 1.027 177 T HN 0.451 nan 8.240 nan 0.000 0.529 178 D N 0.354 120.728 120.400 -0.043 0.000 2.347 178 D HA -0.020 4.620 4.640 0.000 0.000 0.215 178 D C 0.944 177.224 176.300 -0.032 0.000 0.976 178 D CA 0.491 54.469 54.000 -0.035 0.000 0.884 178 D CB -0.135 40.628 40.800 -0.061 0.000 0.915 178 D HN 0.476 nan 8.370 nan 0.000 0.526 179 N N 0.675 119.360 118.700 -0.025 0.000 2.362 179 N HA 0.061 4.802 4.740 0.000 0.000 0.204 179 N C 0.411 175.987 175.510 0.110 0.000 1.166 179 N CA 0.196 53.250 53.050 0.006 0.000 0.831 179 N CB 0.231 38.684 38.487 -0.055 0.000 1.008 179 N HN 0.416 nan 8.380 nan 0.000 0.472 180 M N -1.455 118.230 119.600 0.142 0.000 2.603 180 M HA 0.585 5.065 4.480 0.000 0.000 0.275 180 M C -1.655 174.771 176.300 0.210 0.000 1.226 180 M CA -1.149 54.227 55.300 0.127 0.000 0.870 180 M CB 2.257 34.846 32.600 -0.018 0.000 1.716 180 M HN -0.137 nan 8.290 nan 0.000 0.482 181 F N -0.995 118.994 119.950 0.065 0.000 2.643 181 F HA 0.929 5.456 4.527 0.000 0.000 0.314 181 F C -1.604 174.236 175.800 0.068 0.000 1.096 181 F CA -1.021 56.979 58.000 0.001 0.000 0.953 181 F CB 1.028 39.972 39.000 -0.093 0.000 1.345 181 F HN 0.793 nan 8.300 nan 0.000 0.468 182 c N 1.684 120.425 118.600 0.235 0.000 2.401 182 c HA 1.002 5.572 4.570 0.000 0.000 0.356 182 c C 0.021 174.221 174.090 0.183 0.000 1.192 182 c CA -0.144 56.328 56.329 0.237 0.000 2.028 182 c CB 0.904 43.523 42.510 0.181 0.000 2.344 182 c HN 1.138 nan 8.230 nan 0.000 0.525 183 A N 0.719 123.662 122.820 0.205 0.000 2.517 183 A HA 0.689 5.009 4.320 0.000 0.000 0.297 183 A C -1.664 176.061 177.584 0.235 0.000 1.050 183 A CA -0.417 51.686 52.037 0.109 0.000 0.694 183 A CB 0.454 19.391 19.000 -0.104 0.000 1.277 183 A HN 0.717 nan 8.150 nan 0.000 0.400 184 Y N 1.237 121.682 120.300 0.243 0.000 2.304 184 Y HA 0.362 4.912 4.550 0.000 0.000 0.327 184 Y C 1.611 177.639 175.900 0.212 0.000 1.209 184 Y CA 0.131 58.350 58.100 0.199 0.000 1.299 184 Y CB 1.426 39.957 38.460 0.119 0.000 1.249 184 Y HN 0.825 nan 8.280 nan 0.000 0.519 185 K N 1.492 122.128 120.400 0.393 0.000 2.365 185 K HA -0.000 4.320 4.320 0.000 0.000 0.197 185 K C -0.370 176.315 176.600 0.141 0.000 1.042 185 K CA 0.280 56.718 56.287 0.251 0.000 0.987 185 K CB 0.032 32.683 32.500 0.251 0.000 0.779 185 K HN 0.647 nan 8.250 nan 0.000 0.484 186 K N 1.577 121.782 120.400 -0.324 0.000 4.609 186 K HA -0.230 4.090 4.320 0.000 0.000 0.563 186 K C -0.331 175.872 176.600 -0.662 0.000 1.612 186 K CA 0.737 56.710 56.287 -0.523 0.000 1.197 186 K CB -0.422 31.624 32.500 -0.757 0.000 1.866 186 K HN 0.258 nan 8.250 nan 0.000 0.266 187 R N 1.234 121.564 120.500 -0.284 0.000 2.810 187 R HA 0.885 5.225 4.340 0.000 0.000 0.245 187 R C 0.427 176.770 176.300 0.071 0.000 1.168 187 R CA -0.478 55.574 56.100 -0.081 0.000 1.096 187 R CB 1.223 31.507 30.300 -0.026 0.000 1.259 187 R HN 1.322 nan 8.270 nan 0.000 0.518 188 G N -0.295 108.605 108.800 0.167 0.000 2.351 188 G HA2 0.346 4.306 3.960 0.000 0.000 0.472 188 G HA3 0.346 4.306 3.960 0.000 0.000 0.472 188 G C -1.953 173.079 174.900 0.221 0.000 1.570 188 G CA -0.115 45.100 45.100 0.191 0.000 0.921 188 G HN 0.904 nan 8.290 nan 0.000 0.674 189 D N -0.574 119.922 120.400 0.159 0.000 2.694 189 D HA 0.733 5.373 4.640 0.000 0.000 0.260 189 D C -0.107 176.274 176.300 0.135 0.000 1.250 189 D CA 0.587 54.681 54.000 0.157 0.000 0.763 189 D CB 1.728 42.600 40.800 0.120 0.000 1.311 189 D HN 1.238 nan 8.370 nan 0.000 0.420 190 A N 0.477 123.389 122.820 0.153 0.000 2.303 190 A HA 0.672 4.992 4.320 0.000 0.000 0.317 190 A C -0.121 177.518 177.584 0.092 0.000 1.149 190 A CA -0.364 51.753 52.037 0.133 0.000 0.822 190 A CB 0.595 19.701 19.000 0.176 0.000 1.131 190 A HN 0.598 nan 8.150 nan 0.000 0.493 191 c N 0.206 118.858 118.600 0.086 0.000 2.505 191 c HA 0.498 5.068 4.570 0.000 0.000 0.358 191 c C 1.955 176.100 174.090 0.091 0.000 1.226 191 c CA -0.126 56.252 56.329 0.082 0.000 1.900 191 c CB 1.558 44.109 42.510 0.069 0.000 2.306 191 c HN 1.133 nan 8.230 nan 0.000 0.512 192 E N 1.116 121.371 120.200 0.091 0.000 2.097 192 E HA -0.122 4.228 4.350 0.000 0.000 0.196 192 E C 2.006 178.649 176.600 0.073 0.000 1.000 192 E CA 2.072 58.521 56.400 0.080 0.000 0.804 192 E CB -0.571 29.155 29.700 0.043 0.000 0.740 192 E HN 0.892 nan 8.360 nan 0.000 0.454 193 G N -0.267 108.569 108.800 0.060 0.000 2.653 193 G HA2 -0.189 3.771 3.960 0.000 0.000 0.212 193 G HA3 -0.189 3.771 3.960 0.000 0.000 0.212 193 G C 0.775 175.716 174.900 0.069 0.000 1.138 193 G CA 0.850 45.981 45.100 0.052 0.000 0.782 193 G HN 0.237 nan 8.290 nan 0.000 0.535 194 D N 0.124 120.572 120.400 0.081 0.000 2.369 194 D HA 0.094 4.734 4.640 0.000 0.000 0.211 194 D C 0.838 177.193 176.300 0.092 0.000 1.077 194 D CA 0.034 54.090 54.000 0.092 0.000 0.842 194 D CB 0.445 41.303 40.800 0.096 0.000 0.947 194 D HN 0.079 nan 8.370 nan 0.000 0.509 195 S N -0.273 115.475 115.700 0.080 0.000 2.558 195 S HA 0.278 4.748 4.470 0.000 0.000 0.291 195 S C 1.631 176.248 174.600 0.028 0.000 1.306 195 S CA 0.765 59.012 58.200 0.078 0.000 1.056 195 S CB 1.015 64.269 63.200 0.091 0.000 0.836 195 S HN 0.479 nan 8.310 nan 0.000 0.504 196 G N 1.787 110.614 108.800 0.045 0.000 2.234 196 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 196 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 196 G C 0.464 175.436 174.900 0.120 0.000 0.987 196 G CA 0.071 45.202 45.100 0.052 0.000 0.625 196 G HN 1.149 nan 8.290 nan 0.000 0.532 197 G N 0.815 109.699 108.800 0.141 0.000 2.634 197 G HA2 0.577 4.537 3.960 0.000 0.000 0.255 197 G HA3 0.577 4.537 3.960 0.000 0.000 0.255 197 G C -1.946 173.095 174.900 0.235 0.000 1.205 197 G CA -0.175 45.034 45.100 0.181 0.000 0.884 197 G HN 0.386 nan 8.290 nan 0.000 0.549 198 P HA 0.297 nan 4.420 nan 0.000 0.286 198 P C -1.464 176.043 177.300 0.346 0.000 1.261 198 P CA -0.524 62.750 63.100 0.291 0.000 0.821 198 P CB 1.566 33.416 31.700 0.251 0.000 1.013 199 F N 4.714 124.811 119.950 0.245 0.000 2.325 199 F HA 0.364 4.891 4.527 0.000 0.000 0.369 199 F C -0.487 175.429 175.800 0.194 0.000 1.095 199 F CA -0.680 57.453 58.000 0.223 0.000 1.082 199 F CB 0.636 39.761 39.000 0.209 0.000 1.289 199 F HN 0.148 nan 8.300 nan 0.000 0.462 200 V N 4.185 124.074 119.914 -0.043 0.000 2.881 200 V HA 0.723 4.843 4.120 0.000 0.000 0.316 200 V C -0.600 175.531 176.094 0.061 0.000 1.070 200 V CA -0.891 61.471 62.300 0.103 0.000 0.976 200 V CB 2.059 34.012 31.823 0.217 0.000 1.038 200 V HN 0.789 nan 8.190 nan 0.000 0.446 201 M N 2.317 122.020 119.600 0.170 0.000 2.433 201 M HA 0.500 4.980 4.480 0.000 0.000 0.290 201 M C -0.978 175.243 176.300 -0.132 0.000 1.173 201 M CA -0.543 54.772 55.300 0.025 0.000 0.905 201 M CB 2.803 35.415 32.600 0.020 0.000 1.692 201 M HN 0.786 nan 8.290 nan 0.000 0.462 202 K N 1.538 121.613 120.400 -0.542 0.000 2.268 202 K HA 0.339 4.660 4.320 0.000 0.000 0.276 202 K C 0.334 176.692 176.600 -0.404 0.000 1.080 202 K CA -0.104 55.662 56.287 -0.868 0.000 0.910 202 K CB 1.307 32.890 32.500 -1.529 0.000 1.163 202 K HN 0.763 nan 8.250 nan 0.000 0.465 203 S N 4.040 119.635 115.700 -0.175 0.000 2.159 203 S HA -0.187 4.284 4.470 0.000 0.000 0.163 203 S C 0.874 175.385 174.600 -0.149 0.000 1.394 203 S CA 1.557 59.689 58.200 -0.113 0.000 2.434 203 S CB -0.226 62.981 63.200 0.012 0.000 0.341 203 S HN 1.031 nan 8.310 nan 0.000 0.348 204 N N 1.641 120.333 118.700 -0.012 0.000 2.371 204 N HA -0.344 4.396 4.740 0.000 0.000 0.235 204 N C 0.155 175.660 175.510 -0.009 0.000 1.326 204 N CA 1.794 54.849 53.050 0.008 0.000 0.785 204 N CB -2.634 35.883 38.487 0.051 0.000 1.235 204 N HN 0.773 nan 8.380 nan 0.000 0.598 205 N N -1.903 116.766 118.700 -0.051 0.000 2.741 205 N HA -0.230 4.511 4.740 0.000 0.000 0.251 205 N C -1.025 174.416 175.510 -0.114 0.000 1.112 205 N CA 0.988 53.979 53.050 -0.098 0.000 0.750 205 N CB -0.472 37.983 38.487 -0.052 0.000 1.119 205 N HN 0.618 nan 8.380 nan 0.000 0.561 206 R N -0.489 119.956 120.500 -0.091 0.000 2.532 206 R HA 0.298 4.638 4.340 0.000 0.000 0.295 206 R C -0.660 175.495 176.300 -0.242 0.000 0.968 206 R CA -0.491 55.526 56.100 -0.139 0.000 0.916 206 R CB 0.724 30.896 30.300 -0.213 0.000 1.124 206 R HN 0.077 nan 8.270 nan 0.000 0.463 207 W N 2.319 123.480 121.300 -0.232 0.000 2.287 207 W HA 0.228 4.888 4.660 0.000 0.000 0.313 207 W C -0.381 175.835 176.519 -0.504 0.000 1.267 207 W CA 0.222 57.412 57.345 -0.259 0.000 1.201 207 W CB 0.405 29.697 29.460 -0.280 0.000 1.196 207 W HN 0.413 nan 8.180 nan 0.000 0.536 208 Y N 1.191 121.471 120.300 -0.034 0.000 2.429 208 Y HA 0.211 4.761 4.550 0.000 0.000 0.342 208 Y C 0.174 176.056 175.900 -0.029 0.000 1.004 208 Y CA -1.327 56.736 58.100 -0.062 0.000 1.075 208 Y CB 1.831 40.267 38.460 -0.039 0.000 1.214 208 Y HN 0.316 nan 8.280 nan 0.000 0.455 209 Q N 3.198 123.069 119.800 0.118 0.000 2.406 209 Q HA 0.200 4.540 4.340 0.000 0.000 0.242 209 Q C -0.019 176.136 176.000 0.259 0.000 1.036 209 Q CA -0.382 55.510 55.803 0.147 0.000 0.904 209 Q CB 0.551 29.337 28.738 0.079 0.000 1.244 209 Q HN 0.738 nan 8.270 nan 0.000 0.478 210 M N 1.809 121.611 119.600 0.337 0.000 2.334 210 M HA 0.269 4.749 4.480 0.000 0.000 0.266 210 M C 0.794 177.330 176.300 0.395 0.000 1.082 210 M CA 0.739 56.217 55.300 0.297 0.000 1.141 210 M CB -0.184 32.555 32.600 0.233 0.000 1.380 210 M HN 0.600 nan 8.290 nan 0.000 0.440 211 G N -0.196 108.920 108.800 0.527 0.000 2.727 211 G HA2 0.715 4.675 3.960 0.000 0.000 0.289 211 G HA3 0.715 4.675 3.960 0.000 0.000 0.289 211 G C -1.501 173.645 174.900 0.410 0.000 1.418 211 G CA -0.657 44.706 45.100 0.439 0.000 0.818 211 G HN 0.125 nan 8.290 nan 0.000 0.486 212 I N 0.473 121.233 120.570 0.315 0.000 2.465 212 I HA 0.270 4.441 4.170 0.000 0.000 0.291 212 I C -0.051 176.196 176.117 0.217 0.000 1.014 212 I CA -1.076 60.388 61.300 0.274 0.000 1.093 212 I CB 2.390 40.505 38.000 0.191 0.000 1.267 212 I HN 0.126 nan 8.210 nan 0.000 0.431 213 V N 5.038 125.074 119.914 0.202 0.000 2.420 213 V HA -0.067 4.053 4.120 0.000 0.000 0.274 213 V C 1.126 177.204 176.094 -0.025 0.000 1.003 213 V CA 0.688 62.955 62.300 -0.055 0.000 1.092 213 V CB 0.583 32.445 31.823 0.064 0.000 1.002 213 V HN 0.969 nan 8.190 nan 0.000 0.473 214 S N 4.651 120.281 115.700 -0.118 0.000 2.460 214 S HA 0.083 4.553 4.470 0.000 0.000 0.226 214 S C 0.207 174.907 174.600 0.166 0.000 1.057 214 S CA -0.037 58.228 58.200 0.110 0.000 0.948 214 S CB 0.220 63.486 63.200 0.111 0.000 0.822 214 S HN 0.792 nan 8.310 nan 0.000 0.512 215 W N 1.970 123.162 121.300 -0.180 0.000 2.527 215 W HA 0.590 5.250 4.660 0.000 0.000 0.293 215 W C -0.491 175.843 176.519 -0.309 0.000 1.036 215 W CA -1.398 55.824 57.345 -0.206 0.000 1.233 215 W CB 0.384 29.735 29.460 -0.182 0.000 1.116 215 W HN 0.152 nan 8.180 nan 0.000 0.335 216 G N 3.973 112.877 108.800 0.174 0.000 2.395 216 G HA2 0.588 4.548 3.960 0.000 0.000 0.283 216 G HA3 0.588 4.548 3.960 0.000 0.000 0.283 216 G C -0.621 174.348 174.900 0.116 0.000 1.178 216 G CA -0.293 44.834 45.100 0.045 0.000 0.837 216 G HN 0.280 nan 8.290 nan 0.000 0.518 220 c N 2.276 120.900 118.600 0.041 0.000 2.565 220 c HA 0.519 5.089 4.570 0.000 0.000 0.451 220 c C 1.776 175.890 174.090 0.040 0.000 1.301 220 c CA -0.299 56.054 56.329 0.040 0.000 1.638 220 c CB -1.079 41.459 42.510 0.046 0.000 2.236 220 c HN 0.498 nan 8.230 nan 0.000 0.603 221 R N 0.714 121.229 120.500 0.024 0.000 2.128 221 R HA 0.082 4.422 4.340 0.000 0.000 0.211 221 R C 0.239 176.535 176.300 -0.007 0.000 1.067 221 R CA 1.017 57.123 56.100 0.011 0.000 1.010 221 R CB 0.314 30.623 30.300 0.016 0.000 0.922 221 R HN 0.569 nan 8.270 nan 0.000 0.457 222 D N -2.273 118.117 120.400 -0.016 0.000 2.677 222 D HA 0.441 5.081 4.640 0.000 0.000 0.298 222 D C -1.698 174.544 176.300 -0.096 0.000 1.250 222 D CA 0.256 54.225 54.000 -0.051 0.000 0.888 222 D CB 2.155 42.929 40.800 -0.044 0.000 1.397 222 D HN 0.171 nan 8.370 nan 0.000 0.461 223 G N 1.303 110.010 108.800 -0.155 0.000 2.661 223 G HA2 0.004 3.964 3.960 0.000 0.000 0.262 223 G HA3 0.004 3.964 3.960 0.000 0.000 0.262 223 G C 0.166 174.895 174.900 -0.285 0.000 1.310 223 G CA 0.025 44.966 45.100 -0.265 0.000 1.160 223 G HN 0.457 nan 8.290 nan 0.000 0.598 224 K N 0.250 120.447 120.400 -0.339 0.000 2.031 224 K HA 0.156 4.476 4.320 0.000 0.000 0.205 224 K C 0.266 176.440 176.600 -0.710 0.000 1.049 224 K CA 1.090 57.050 56.287 -0.545 0.000 0.939 224 K CB 0.045 32.153 32.500 -0.654 0.000 0.717 224 K HN 0.589 nan 8.250 nan 0.000 0.438 225 Y N -1.429 118.793 120.300 -0.131 0.000 2.605 225 Y HA 0.468 5.018 4.550 0.000 0.000 0.343 225 Y C 0.349 176.087 175.900 -0.271 0.000 1.036 225 Y CA -1.423 56.625 58.100 -0.086 0.000 1.065 225 Y CB 1.782 40.270 38.460 0.046 0.000 1.288 225 Y HN -0.080 nan 8.280 nan 0.000 0.481 226 G N 0.659 109.513 108.800 0.090 0.000 2.412 226 G HA2 0.563 4.524 3.960 0.000 0.000 0.318 226 G HA3 0.563 4.524 3.960 0.000 0.000 0.318 226 G C -1.436 173.507 174.900 0.072 0.000 1.146 226 G CA -0.545 44.489 45.100 -0.110 0.000 0.882 226 G HN 0.474 nan 8.290 nan 0.000 0.501 227 F N 0.396 120.217 119.950 -0.215 0.000 2.436 227 F HA 0.476 5.003 4.527 0.000 0.000 0.340 227 F C -0.572 174.932 175.800 -0.494 0.000 1.113 227 F CA -0.845 57.044 58.000 -0.185 0.000 1.022 227 F CB 1.941 40.907 39.000 -0.056 0.000 1.128 227 F HN 0.270 nan 8.300 nan 0.000 0.466 228 Y N 0.065 120.209 120.300 -0.260 0.000 2.499 228 Y HA 0.328 4.878 4.550 0.000 0.000 0.347 228 Y C 0.107 175.764 175.900 -0.406 0.000 0.987 228 Y CA -1.341 56.467 58.100 -0.486 0.000 1.044 228 Y CB 1.961 39.710 38.460 -1.184 0.000 1.245 228 Y HN 0.379 nan 8.280 nan 0.000 0.461 229 T N 2.434 116.972 114.554 -0.026 0.000 2.761 229 T HA 0.020 4.370 4.350 0.000 0.000 0.296 229 T C -0.294 174.516 174.700 0.183 0.000 0.934 229 T CA -0.320 61.824 62.100 0.074 0.000 1.091 229 T CB -0.180 68.752 68.868 0.107 0.000 0.896 229 T HN 0.452 nan 8.240 nan 0.000 0.515 230 H N 4.507 123.690 119.070 0.188 0.000 3.160 230 H HA 0.102 4.658 4.556 0.000 0.000 0.257 230 H C 1.015 176.494 175.328 0.252 0.000 1.140 230 H CA -0.342 55.916 56.048 0.351 0.000 1.492 230 H CB 0.097 30.029 29.762 0.284 0.000 1.529 230 H HN 0.390 nan 8.280 nan 0.000 0.490 231 V N 6.362 126.524 119.914 0.413 0.000 2.261 231 V HA -0.290 3.830 4.120 0.000 0.000 0.246 231 V C 2.254 178.571 176.094 0.371 0.000 1.047 231 V CA 1.889 64.398 62.300 0.349 0.000 1.015 231 V CB -0.907 31.100 31.823 0.307 0.000 0.642 231 V HN 0.641 nan 8.190 nan 0.000 0.446 232 F N 1.528 121.678 119.950 0.333 0.000 2.154 232 F HA -0.231 4.296 4.527 0.000 0.000 0.301 232 F C 2.463 178.380 175.800 0.195 0.000 1.087 232 F CA 2.064 60.213 58.000 0.250 0.000 1.274 232 F CB -0.329 38.813 39.000 0.237 0.000 1.009 232 F HN -0.018 nan 8.300 nan 0.000 0.485 233 R N 0.411 120.971 120.500 0.101 0.000 2.200 233 R HA -0.039 4.301 4.340 0.000 0.000 0.234 233 R C 1.343 177.564 176.300 -0.133 0.000 1.127 233 R CA 1.499 57.478 56.100 -0.202 0.000 0.989 233 R CB -0.466 29.669 30.300 -0.274 0.000 0.869 233 R HN 0.488 nan 8.270 nan 0.000 0.459 234 L N -0.700 120.526 121.223 0.005 0.000 2.959 234 L HA 0.239 4.579 4.340 0.000 0.000 0.259 234 L C 1.618 178.594 176.870 0.177 0.000 1.185 234 L CA -0.205 54.700 54.840 0.108 0.000 0.998 234 L CB 0.129 42.278 42.059 0.150 0.000 1.337 234 L HN 0.061 nan 8.230 nan 0.000 0.555 235 K N 1.015 121.425 120.400 0.017 0.000 2.063 235 K HA -0.230 4.090 4.320 0.000 0.000 0.208 235 K C 2.394 179.002 176.600 0.013 0.000 1.048 235 K CA 1.588 57.889 56.287 0.023 0.000 0.928 235 K CB 0.137 32.611 32.500 -0.044 0.000 0.713 235 K HN 0.011 nan 8.250 nan 0.000 0.442 236 K N 0.030 120.415 120.400 -0.025 0.000 2.089 236 K HA -0.216 4.104 4.320 0.000 0.000 0.210 236 K C 1.559 178.195 176.600 0.061 0.000 1.048 236 K CA 1.980 58.267 56.287 0.001 0.000 0.926 236 K CB -0.781 31.718 32.500 -0.001 0.000 0.714 236 K HN 0.628 nan 8.250 nan 0.000 0.448 237 W N 0.527 121.811 121.300 -0.027 0.000 2.407 237 W HA 0.061 4.721 4.660 0.000 0.000 0.305 237 W C 1.784 178.265 176.519 -0.062 0.000 1.196 237 W CA 1.544 58.874 57.345 -0.025 0.000 1.311 237 W CB -0.277 29.216 29.460 0.055 0.000 1.135 237 W HN 0.208 nan 8.180 nan 0.000 0.514 238 I N 0.789 121.325 120.570 -0.057 0.000 2.151 238 I HA -0.409 3.761 4.170 0.000 0.000 0.243 238 I C 2.493 178.316 176.117 -0.489 0.000 1.080 238 I CA 1.900 62.973 61.300 -0.379 0.000 1.339 238 I CB -0.779 37.185 38.000 -0.060 0.000 1.039 238 I HN 0.145 nan 8.210 nan 0.000 0.409 239 Q N 0.455 120.085 119.800 -0.284 0.000 2.084 239 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 239 Q C 2.259 178.077 176.000 -0.304 0.000 0.978 239 Q CA 1.598 57.245 55.803 -0.260 0.000 0.844 239 Q CB -0.135 28.522 28.738 -0.136 0.000 0.898 239 Q HN 0.367 nan 8.270 nan 0.000 0.426 240 K N 0.314 120.540 120.400 -0.290 0.000 2.044 240 K HA -0.194 4.126 4.320 0.000 0.000 0.210 240 K C 1.933 178.343 176.600 -0.316 0.000 1.049 240 K CA 1.577 57.713 56.287 -0.251 0.000 0.927 240 K CB -0.069 32.322 32.500 -0.182 0.000 0.713 240 K HN 0.031 nan 8.250 nan 0.000 0.443 241 V N 1.628 121.204 119.914 -0.563 0.000 2.237 241 V HA -0.285 3.835 4.120 0.000 0.000 0.245 241 V C 2.366 178.185 176.094 -0.458 0.000 1.046 241 V CA 2.064 64.032 62.300 -0.553 0.000 1.007 241 V CB -0.394 30.752 31.823 -1.129 0.000 0.638 241 V HN 0.340 nan 8.190 nan 0.000 0.445 242 I N 0.123 120.233 120.570 -0.767 0.000 2.163 242 I HA -0.205 3.965 4.170 0.000 0.000 0.243 242 I C 1.018 176.976 176.117 -0.264 0.000 1.085 242 I CA 1.354 62.212 61.300 -0.737 0.000 1.347 242 I CB -0.459 37.030 38.000 -0.852 0.000 1.044 242 I HN 0.298 nan 8.210 nan 0.000 0.408 243 D N 1.270 121.524 120.400 -0.243 0.000 2.941 243 D HA -0.027 4.614 4.640 0.000 0.000 0.236 243 D C 0.978 177.177 176.300 -0.167 0.000 1.147 243 D CA 0.549 54.458 54.000 -0.152 0.000 0.975 243 D CB 0.184 40.902 40.800 -0.137 0.000 1.162 243 D HN 0.486 nan 8.370 nan 0.000 0.444 244 Q N -1.138 118.554 119.800 -0.180 0.000 1.654 244 Q HA -0.023 4.317 4.340 0.000 0.000 0.164 244 Q C 0.067 175.765 176.000 -0.503 0.000 0.649 244 Q CA -0.004 55.569 55.803 -0.385 0.000 0.708 244 Q CB 0.041 28.434 28.738 -0.575 0.000 1.177 244 Q HN 0.167 nan 8.270 nan 0.000 0.367 245 F N 0.343 120.323 119.950 0.049 0.000 2.683 245 F HA 0.624 5.151 4.527 0.000 0.000 0.306 245 F C 0.737 176.685 175.800 0.247 0.000 1.102 245 F CA 0.499 58.601 58.000 0.169 0.000 1.244 245 F CB 2.077 41.221 39.000 0.240 0.000 1.029 245 F HN 0.167 nan 8.300 nan 0.000 0.545 246 G N 0.000 108.999 108.800 0.332 0.000 5.446 246 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 246 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 246 G CA 0.000 45.289 45.100 0.315 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925