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 3lu9_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA 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 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.011 38.000 0.018 0.000 1.214 17 V N 5.647 125.596 119.914 0.057 0.000 2.394 17 V HA 0.439 4.561 4.120 0.004 0.000 0.282 17 V C 0.852 176.979 176.094 0.055 0.000 1.031 17 V CA -0.311 62.020 62.300 0.052 0.000 0.881 17 V CB 1.179 33.033 31.823 0.052 0.000 0.982 17 V HN 0.876 nan 8.190 nan 0.000 0.451 18 E N 1.513 121.738 120.200 0.043 0.000 2.694 18 E HA -0.176 4.177 4.350 0.004 0.000 0.272 18 E C 0.670 177.297 176.600 0.046 0.000 1.040 18 E CA 0.830 57.255 56.400 0.041 0.000 0.809 18 E CB -1.164 28.563 29.700 0.045 0.000 1.389 18 E HN 0.972 nan 8.360 nan 0.000 0.413 19 G N -0.321 108.501 108.800 0.037 0.000 2.531 19 G HA2 0.604 4.566 3.960 0.004 0.000 0.281 19 G HA3 0.604 4.566 3.960 0.004 0.000 0.281 19 G C -0.160 174.748 174.900 0.014 0.000 1.382 19 G CA 0.042 45.158 45.100 0.027 0.000 1.045 19 G HN 0.085 nan 8.290 nan 0.000 0.533 20 S N -1.080 114.622 115.700 0.003 0.000 2.667 20 S HA 0.437 4.909 4.470 0.004 0.000 0.292 20 S C -1.416 173.175 174.600 -0.015 0.000 1.126 20 S CA -0.615 57.585 58.200 0.001 0.000 0.881 20 S CB 1.758 64.962 63.200 0.008 0.000 1.132 20 S HN 0.508 nan 8.310 nan 0.000 0.492 21 D N 2.185 122.584 120.400 -0.001 0.000 2.458 21 D HA 0.395 5.037 4.640 0.004 0.000 0.243 21 D C 0.266 176.574 176.300 0.015 0.000 1.146 21 D CA 0.300 54.302 54.000 0.003 0.000 0.877 21 D CB 0.498 41.326 40.800 0.048 0.000 1.176 21 D HN 0.630 nan 8.370 nan 0.000 0.461 22 A N 3.091 125.910 122.820 -0.001 0.000 2.425 22 A HA 0.153 4.475 4.320 0.004 0.000 0.242 22 A C 0.560 178.208 177.584 0.107 0.000 1.077 22 A CA -0.260 51.781 52.037 0.006 0.000 0.781 22 A CB 0.265 19.228 19.000 -0.061 0.000 1.020 22 A HN 0.553 nan 8.150 nan 0.000 0.494 23 E N 0.288 120.493 120.200 0.009 0.000 2.349 23 E HA 0.321 4.673 4.350 0.004 0.000 0.262 23 E C -0.609 175.944 176.600 -0.078 0.000 1.088 23 E CA -0.334 56.048 56.400 -0.029 0.000 0.899 23 E CB 0.794 30.463 29.700 -0.052 0.000 1.044 23 E HN 0.562 nan 8.360 nan 0.000 0.420 24 I N 1.671 122.144 120.570 -0.162 0.000 2.668 24 I HA -0.001 4.172 4.170 0.004 0.000 0.285 24 I C 1.327 177.398 176.117 -0.077 0.000 1.168 24 I CA 1.002 62.205 61.300 -0.162 0.000 1.424 24 I CB 0.136 38.042 38.000 -0.156 0.000 1.377 24 I HN 0.864 nan 8.210 nan 0.000 0.560 25 G N 5.071 113.847 108.800 -0.040 0.000 2.155 25 G HA2 -0.339 3.623 3.960 0.004 0.000 0.257 25 G HA3 -0.339 3.623 3.960 0.004 0.000 0.257 25 G C 0.857 175.591 174.900 -0.276 0.000 0.983 25 G CA 0.539 45.560 45.100 -0.132 0.000 0.676 25 G HN 0.694 nan 8.290 nan 0.000 0.528 26 M N -0.075 119.363 119.600 -0.270 0.000 2.349 26 M HA 0.262 4.744 4.480 0.004 0.000 0.266 26 M C 1.345 177.260 176.300 -0.641 0.000 1.076 26 M CA 1.843 56.927 55.300 -0.360 0.000 1.126 26 M CB 0.312 32.769 32.600 -0.239 0.000 1.392 26 M HN 0.353 nan 8.290 nan 0.000 0.440 27 S N 0.688 115.969 115.700 -0.699 0.000 2.235 27 S HA 0.350 4.822 4.470 0.004 0.000 0.152 27 S C -2.123 171.838 174.600 -1.064 0.000 1.649 27 S CA -1.198 56.334 58.200 -1.113 0.000 1.277 27 S CB 0.621 63.457 63.200 -0.607 0.000 1.299 27 S HN 0.221 nan 8.310 nan 0.000 0.388 28 P HA 0.100 nan 4.420 nan 0.000 0.242 28 P C 0.565 177.731 177.300 -0.224 0.000 1.197 28 P CA 0.131 62.947 63.100 -0.473 0.000 0.765 28 P CB -0.397 31.105 31.700 -0.329 0.000 0.936 29 W N -0.938 120.373 121.300 0.020 0.000 3.197 29 W HA 0.389 5.051 4.660 0.004 0.000 0.274 29 W C 0.639 177.205 176.519 0.078 0.000 1.297 29 W CA -0.547 56.826 57.345 0.047 0.000 1.662 29 W CB -1.343 28.132 29.460 0.025 0.000 1.106 29 W HN -0.146 nan 8.180 nan 0.000 0.663 30 Q N 2.333 122.177 119.800 0.073 0.000 2.289 30 Q HA 0.289 4.632 4.340 0.004 0.000 0.273 30 Q C -0.727 175.430 176.000 0.263 0.000 1.029 30 Q CA 0.229 56.123 55.803 0.152 0.000 0.896 30 Q CB 0.859 29.572 28.738 -0.043 0.000 1.182 30 Q HN 0.107 nan 8.270 nan 0.000 0.385 31 V N 5.824 125.923 119.914 0.307 0.000 2.628 31 V HA 0.430 4.552 4.120 0.004 0.000 0.306 31 V C -0.204 176.115 176.094 0.375 0.000 1.045 31 V CA -0.860 61.620 62.300 0.299 0.000 0.905 31 V CB 1.801 33.762 31.823 0.231 0.000 0.997 31 V HN 0.937 nan 8.190 nan 0.000 0.436 32 M N 4.812 124.573 119.600 0.268 0.000 2.180 32 M HA 0.560 5.043 4.480 0.004 0.000 0.350 32 M C -1.429 174.957 176.300 0.144 0.000 1.125 32 M CA -0.797 54.608 55.300 0.176 0.000 1.031 32 M CB 1.338 33.821 32.600 -0.194 0.000 1.623 32 M HN 0.605 nan 8.290 nan 0.000 0.451 33 L N 6.177 127.497 121.223 0.161 0.000 2.276 33 L HA 0.509 4.852 4.340 0.004 0.000 0.286 33 L C -1.957 175.007 176.870 0.157 0.000 1.061 33 L CA 0.264 55.186 54.840 0.136 0.000 0.807 33 L CB 0.869 42.987 42.059 0.099 0.000 1.177 33 L HN 0.682 nan 8.230 nan 0.000 0.429 34 F N 5.407 125.337 119.950 -0.033 0.000 2.539 34 F HA 0.526 5.055 4.527 0.004 0.000 0.328 34 F C 0.401 176.173 175.800 -0.045 0.000 1.148 34 F CA -0.641 57.325 58.000 -0.056 0.000 0.940 34 F CB 0.970 39.917 39.000 -0.088 0.000 1.194 34 F HN 0.631 nan 8.300 nan 0.000 0.438 35 R N 1.894 122.189 120.500 -0.341 0.000 3.141 35 R HA 0.241 4.584 4.340 0.004 0.000 0.244 35 R C -0.139 176.055 176.300 -0.177 0.000 1.161 35 R CA -0.092 55.881 56.100 -0.211 0.000 1.091 35 R CB 0.409 30.580 30.300 -0.215 0.000 0.957 35 R HN 0.607 nan 8.270 nan 0.000 0.512 36 S N 1.392 117.055 115.700 -0.062 0.000 2.488 36 S HA 0.217 4.689 4.470 0.004 0.000 0.278 36 S C -2.064 172.496 174.600 -0.067 0.000 1.259 36 S CA -1.519 56.645 58.200 -0.061 0.000 1.061 36 S CB 0.538 63.715 63.200 -0.038 0.000 0.910 36 S HN 0.343 nan 8.310 nan 0.000 0.491 37 P HA 0.098 nan 4.420 nan 0.000 0.272 37 P C -0.831 176.379 177.300 -0.150 0.000 1.223 37 P CA -0.262 62.785 63.100 -0.088 0.000 0.784 37 P CB 0.393 32.048 31.700 -0.075 0.000 0.923 38 Q N 1.880 121.586 119.800 -0.158 0.000 2.296 38 Q HA 0.224 4.567 4.340 0.004 0.000 0.262 38 Q C 0.397 176.168 176.000 -0.381 0.000 0.981 38 Q CA 0.295 55.926 55.803 -0.288 0.000 0.905 38 Q CB 0.719 29.394 28.738 -0.105 0.000 1.186 38 Q HN 0.542 nan 8.270 nan 0.000 0.399 39 E N 1.235 120.988 120.200 -0.746 0.000 2.411 39 E HA 0.186 4.539 4.350 0.004 0.000 0.279 39 E C -1.557 174.635 176.600 -0.680 0.000 1.132 39 E CA -0.912 55.175 56.400 -0.521 0.000 0.876 39 E CB 0.411 29.951 29.700 -0.267 0.000 1.335 39 E HN 0.348 nan 8.360 nan 0.000 0.436 40 L N 1.852 122.911 121.223 -0.273 0.000 2.410 40 L HA 0.209 4.551 4.340 0.004 0.000 0.273 40 L C 0.225 177.042 176.870 -0.088 0.000 1.144 40 L CA 0.020 54.799 54.840 -0.102 0.000 0.863 40 L CB 0.309 42.381 42.059 0.021 0.000 1.140 40 L HN 0.710 nan 8.230 nan 0.000 0.463 41 L N 3.930 125.117 121.223 -0.060 0.000 2.221 41 L HA 0.171 4.514 4.340 0.004 0.000 0.202 41 L C 0.324 177.218 176.870 0.040 0.000 1.074 41 L CA 0.329 55.156 54.840 -0.023 0.000 0.795 41 L CB 0.227 42.267 42.059 -0.033 0.000 0.960 41 L HN 0.648 nan 8.230 nan 0.000 0.458 42 c N -2.384 116.265 118.600 0.081 0.000 3.216 42 c HA 0.525 5.098 4.570 0.004 0.000 0.346 42 c C 0.376 174.579 174.090 0.187 0.000 1.384 42 c CA -1.130 55.266 56.329 0.111 0.000 1.208 42 c CB 0.821 43.362 42.510 0.051 0.000 1.483 42 c HN 0.431 nan 8.230 nan 0.000 0.453 43 G N 0.158 109.084 108.800 0.210 0.000 2.557 43 G HA2 0.856 4.818 3.960 0.004 0.000 0.292 43 G HA3 0.856 4.818 3.960 0.004 0.000 0.292 43 G C -0.489 174.534 174.900 0.204 0.000 1.237 43 G CA 0.494 45.749 45.100 0.260 0.000 0.978 43 G HN 1.745 nan 8.290 nan 0.000 0.498 44 A N -1.202 121.755 122.820 0.229 0.000 2.511 44 A HA 0.817 5.140 4.320 0.004 0.000 0.293 44 A C -0.497 177.230 177.584 0.237 0.000 1.098 44 A CA 0.162 52.324 52.037 0.208 0.000 0.643 44 A CB 0.898 20.011 19.000 0.188 0.000 1.302 44 A HN 2.087 nan 8.150 nan 0.000 0.446 45 S N -0.636 115.204 115.700 0.234 0.000 2.540 45 S HA 0.664 5.136 4.470 0.004 0.000 0.275 45 S C -1.252 173.498 174.600 0.250 0.000 1.123 45 S CA -0.554 57.804 58.200 0.263 0.000 0.907 45 S CB 1.402 64.748 63.200 0.244 0.000 1.081 45 S HN 1.714 nan 8.310 nan 0.000 0.476 46 L N 3.301 124.692 121.223 0.279 0.000 2.281 46 L HA 0.545 4.887 4.340 0.004 0.000 0.285 46 L C 0.544 177.544 176.870 0.216 0.000 1.074 46 L CA -0.280 54.713 54.840 0.256 0.000 0.817 46 L CB 0.476 42.697 42.059 0.270 0.000 1.168 46 L HN 0.876 nan 8.230 nan 0.000 0.434 47 I N 0.879 121.575 120.570 0.211 0.000 4.181 47 I HA 0.404 4.577 4.170 0.004 0.000 0.331 47 I C 0.426 176.646 176.117 0.170 0.000 1.312 47 I CA 0.296 61.689 61.300 0.155 0.000 1.146 47 I CB 0.162 38.249 38.000 0.146 0.000 1.074 47 I HN 0.582 nan 8.210 nan 0.000 0.402 48 S N 0.457 116.310 115.700 0.256 0.000 2.800 48 S HA 0.225 4.698 4.470 0.004 0.000 0.293 48 S C -0.126 174.709 174.600 0.390 0.000 1.209 48 S CA 0.047 58.432 58.200 0.308 0.000 0.884 48 S CB 0.741 64.134 63.200 0.322 0.000 1.244 48 S HN 0.252 nan 8.310 nan 0.000 0.540 49 D N -0.229 120.381 120.400 0.351 0.000 2.363 49 D HA 0.075 4.718 4.640 0.004 0.000 0.226 49 D C 1.079 177.391 176.300 0.019 0.000 1.020 49 D CA 0.458 54.520 54.000 0.102 0.000 0.892 49 D CB -0.214 40.429 40.800 -0.261 0.000 0.900 49 D HN 0.552 nan 8.370 nan 0.000 0.531 50 R N -2.271 118.246 120.500 0.029 0.000 2.555 50 R HA 0.236 4.578 4.340 0.004 0.000 0.312 50 R C -0.609 175.462 176.300 -0.383 0.000 0.938 50 R CA -0.370 55.607 56.100 -0.206 0.000 1.112 50 R CB 0.592 30.698 30.300 -0.323 0.000 1.535 50 R HN 0.029 nan 8.270 nan 0.000 0.525 51 W N 0.578 121.930 121.300 0.087 0.000 2.702 51 W HA 0.591 5.253 4.660 0.004 0.000 0.331 51 W C -0.687 175.894 176.519 0.103 0.000 1.049 51 W CA -0.778 56.617 57.345 0.082 0.000 1.230 51 W CB 1.892 31.393 29.460 0.068 0.000 1.408 51 W HN -0.354 nan 8.180 nan 0.000 0.492 52 V N 4.363 124.503 119.914 0.377 0.000 2.709 52 V HA 0.471 4.594 4.120 0.004 0.000 0.308 52 V C -1.152 175.112 176.094 0.283 0.000 1.062 52 V CA -1.027 61.438 62.300 0.275 0.000 0.901 52 V CB 1.846 33.787 31.823 0.196 0.000 1.003 52 V HN 0.332 nan 8.190 nan 0.000 0.425 53 L N 3.831 125.200 121.223 0.243 0.000 2.329 53 L HA 0.930 5.272 4.340 0.004 0.000 0.279 53 L C -0.121 176.869 176.870 0.199 0.000 1.014 53 L CA 0.753 55.731 54.840 0.230 0.000 0.814 53 L CB 2.007 44.196 42.059 0.215 0.000 1.257 53 L HN 0.885 nan 8.230 nan 0.000 0.424 54 T N 2.606 117.267 114.554 0.178 0.000 2.671 54 T HA 0.799 5.151 4.350 0.004 0.000 0.300 54 T C -1.461 173.286 174.700 0.077 0.000 1.238 54 T CA -0.027 62.148 62.100 0.125 0.000 1.020 54 T CB 1.051 69.977 68.868 0.097 0.000 1.503 54 T HN 0.868 nan 8.240 nan 0.000 0.497 55 A N 0.782 123.598 122.820 -0.006 0.000 2.331 55 A HA 0.710 5.033 4.320 0.004 0.000 0.283 55 A C 1.569 179.047 177.584 -0.178 0.000 1.142 55 A CA 0.287 52.274 52.037 -0.085 0.000 0.812 55 A CB 0.197 19.090 19.000 -0.179 0.000 1.074 55 A HN 1.294 nan 8.150 nan 0.000 0.497 56 A N 1.513 124.184 122.820 -0.248 0.000 1.948 56 A HA -0.219 4.104 4.320 0.004 0.000 0.220 56 A C 1.809 179.200 177.584 -0.322 0.000 1.177 56 A CA 1.978 53.750 52.037 -0.442 0.000 0.636 56 A CB -1.028 17.315 19.000 -1.095 0.000 0.815 56 A HN 1.116 nan 8.150 nan 0.000 0.449 57 H N -1.998 116.981 119.070 -0.151 0.000 2.546 57 H HA -0.027 4.532 4.556 0.004 0.000 0.277 57 H C 1.690 177.046 175.328 0.046 0.000 1.004 57 H CA 1.202 57.288 56.048 0.064 0.000 1.231 57 H CB -0.704 29.173 29.762 0.192 0.000 1.382 57 H HN 0.429 nan 8.280 nan 0.000 0.580 58 c N 1.258 119.662 118.600 -0.326 0.000 2.456 58 c HA 0.191 4.763 4.570 0.004 0.000 0.279 58 c C 1.399 175.459 174.090 -0.050 0.000 1.427 58 c CA -0.050 56.181 56.329 -0.164 0.000 1.778 58 c CB -0.848 41.566 42.510 -0.160 0.000 1.842 58 c HN 0.356 nan 8.230 nan 0.000 0.531 59 L N -0.798 120.400 121.223 -0.042 0.000 2.313 59 L HA 0.425 4.767 4.340 0.004 0.000 0.268 59 L C 0.387 177.257 176.870 -0.001 0.000 1.010 59 L CA -0.079 54.751 54.840 -0.016 0.000 0.814 59 L CB 1.103 43.156 42.059 -0.010 0.000 1.304 59 L HN -0.135 nan 8.230 nan 0.000 0.441 60 T N -0.982 113.554 114.554 -0.029 0.000 2.881 60 T HA 0.140 4.492 4.350 0.004 0.000 0.278 60 T C 0.840 175.520 174.700 -0.033 0.000 0.982 60 T CA -0.316 61.763 62.100 -0.034 0.000 0.989 60 T CB 1.193 70.040 68.868 -0.035 0.000 1.058 60 T HN 0.642 nan 8.240 nan 0.000 0.529 61 E N 1.509 121.683 120.200 -0.043 0.000 2.049 61 E HA -0.138 4.215 4.350 0.004 0.000 0.198 61 E C 1.972 178.552 176.600 -0.032 0.000 1.007 61 E CA 1.594 57.969 56.400 -0.042 0.000 0.809 61 E CB -0.206 29.457 29.700 -0.060 0.000 0.749 61 E HN 0.501 nan 8.360 nan 0.000 0.450 62 N N 1.148 119.829 118.700 -0.032 0.000 2.417 62 N HA -0.151 4.592 4.740 0.004 0.000 0.187 62 N C 0.597 176.095 175.510 -0.021 0.000 1.027 62 N CA 1.119 54.154 53.050 -0.026 0.000 0.891 62 N CB -0.260 38.212 38.487 -0.026 0.000 0.956 62 N HN 0.190 nan 8.380 nan 0.000 0.442 63 D N -0.080 120.307 120.400 -0.022 0.000 2.363 63 D HA 0.148 4.791 4.640 0.004 0.000 0.220 63 D C 0.382 176.673 176.300 -0.015 0.000 0.994 63 D CA 0.428 54.415 54.000 -0.021 0.000 0.890 63 D CB 0.327 41.112 40.800 -0.026 0.000 0.906 63 D HN 0.263 nan 8.370 nan 0.000 0.530 64 L N -1.257 119.964 121.223 -0.004 0.000 2.502 64 L HA 0.561 4.903 4.340 0.004 0.000 0.253 64 L C -0.859 176.031 176.870 0.033 0.000 1.070 64 L CA -1.033 53.816 54.840 0.016 0.000 0.871 64 L CB 1.734 43.802 42.059 0.016 0.000 1.487 64 L HN -0.330 nan 8.230 nan 0.000 0.408 65 L N 0.542 121.807 121.223 0.069 0.000 2.409 65 L HA 0.833 5.175 4.340 0.004 0.000 0.255 65 L C -0.980 175.936 176.870 0.076 0.000 1.027 65 L CA -1.042 53.833 54.840 0.058 0.000 0.834 65 L CB 2.450 44.544 42.059 0.058 0.000 1.426 65 L HN 0.414 nan 8.230 nan 0.000 0.411 66 V N -1.183 118.756 119.914 0.042 0.000 2.864 66 V HA 0.710 4.832 4.120 0.004 0.000 0.314 66 V C -0.807 175.291 176.094 0.006 0.000 1.073 66 V CA -0.812 61.519 62.300 0.052 0.000 0.956 66 V CB 2.000 33.866 31.823 0.071 0.000 1.023 66 V HN 0.741 nan 8.190 nan 0.000 0.435 67 R N 3.157 123.656 120.500 -0.002 0.000 2.451 67 R HA 0.737 5.079 4.340 0.004 0.000 0.307 67 R C -1.175 175.145 176.300 0.034 0.000 0.965 67 R CA -0.459 55.613 56.100 -0.047 0.000 0.865 67 R CB 1.936 32.127 30.300 -0.182 0.000 1.174 67 R HN 0.781 nan 8.270 nan 0.000 0.455 68 I N 0.919 121.528 120.570 0.065 0.000 2.493 68 I HA 0.422 4.594 4.170 0.004 0.000 0.298 68 I C 1.019 177.212 176.117 0.127 0.000 0.998 68 I CA -0.488 60.887 61.300 0.126 0.000 1.137 68 I CB 2.034 40.117 38.000 0.138 0.000 1.310 68 I HN 0.894 nan 8.210 nan 0.000 0.445 69 G N 3.604 112.501 108.800 0.162 0.000 2.137 69 G HA2 -0.216 3.747 3.960 0.004 0.000 0.237 69 G HA3 -0.216 3.747 3.960 0.004 0.000 0.237 69 G C 0.071 175.047 174.900 0.127 0.000 1.002 69 G CA -0.348 44.847 45.100 0.159 0.000 0.702 69 G HN 0.603 nan 8.290 nan 0.000 0.515 70 K N -1.297 119.219 120.400 0.193 0.000 2.098 70 K HA 0.591 4.914 4.320 0.004 0.000 0.257 70 K C 0.755 177.596 176.600 0.402 0.000 0.999 70 K CA -0.215 56.201 56.287 0.216 0.000 0.924 70 K CB 1.188 33.741 32.500 0.088 0.000 1.028 70 K HN 0.360 nan 8.250 nan 0.000 0.466 71 H N -0.471 118.737 119.070 0.231 0.000 1.955 71 H HA 0.115 4.673 4.556 0.004 0.000 0.196 71 H C 0.153 175.680 175.328 0.332 0.000 0.891 71 H CA 0.178 56.372 56.048 0.244 0.000 1.001 71 H CB 0.334 30.142 29.762 0.078 0.000 1.195 71 H HN 0.473 nan 8.280 nan 0.000 0.384 72 S N 0.673 116.473 115.700 0.166 0.000 2.562 72 S HA 0.046 4.519 4.470 0.004 0.000 0.281 72 S C 1.466 176.064 174.600 -0.004 0.000 1.333 72 S CA -0.074 58.170 58.200 0.072 0.000 1.052 72 S CB 0.759 63.990 63.200 0.053 0.000 0.884 72 S HN 0.547 nan 8.310 nan 0.000 0.506 73 R N 1.694 122.167 120.500 -0.045 0.000 2.062 73 R HA -0.058 4.285 4.340 0.004 0.000 0.229 73 R C 1.934 178.085 176.300 -0.247 0.000 1.128 73 R CA 2.051 57.956 56.100 -0.325 0.000 0.960 73 R CB -0.578 29.665 30.300 -0.095 0.000 0.855 73 R HN 0.854 nan 8.270 nan 0.000 0.432 74 T N -2.346 112.147 114.554 -0.103 0.000 2.990 74 T HA 0.251 4.603 4.350 0.004 0.000 0.250 74 T C 0.711 175.381 174.700 -0.050 0.000 1.041 74 T CA -0.406 61.659 62.100 -0.058 0.000 1.010 74 T CB 0.151 69.014 68.868 -0.008 0.000 1.003 74 T HN 0.078 nan 8.240 nan 0.000 0.499 75 R N 0.439 120.915 120.500 -0.040 0.000 2.582 75 R HA 0.512 4.854 4.340 0.004 0.000 0.271 75 R C -0.258 176.050 176.300 0.013 0.000 1.078 75 R CA -0.693 55.401 56.100 -0.009 0.000 1.127 75 R CB 0.748 31.044 30.300 -0.008 0.000 1.038 75 R HN 0.451 nan 8.270 nan 0.000 0.500 76 Y N 0.702 120.933 120.300 -0.116 0.000 2.564 76 Y HA 0.489 5.041 4.550 0.004 0.000 0.347 76 Y C -0.306 175.531 175.900 -0.105 0.000 1.284 76 Y CA -1.124 56.897 58.100 -0.132 0.000 1.449 76 Y CB 1.299 39.685 38.460 -0.122 0.000 1.606 76 Y HN 0.385 nan 8.280 nan 0.000 0.594 77 R N 1.380 121.562 120.500 -0.529 0.000 2.579 77 R HA 0.159 4.501 4.340 0.004 0.000 0.260 77 R C -0.973 175.167 176.300 -0.266 0.000 1.103 77 R CA -0.641 55.135 56.100 -0.541 0.000 0.942 77 R CB 1.322 31.286 30.300 -0.560 0.000 1.251 77 R HN 0.891 nan 8.270 nan 0.000 0.450 78 N N 0.792 119.386 118.700 -0.176 0.000 2.900 78 N HA -0.193 4.549 4.740 0.004 0.000 0.240 78 N C 0.354 175.819 175.510 -0.076 0.000 0.953 78 N CA 1.643 54.640 53.050 -0.088 0.000 0.950 78 N CB -0.676 37.768 38.487 -0.072 0.000 1.102 78 N HN 0.494 nan 8.380 nan 0.000 0.593 79 I N 0.235 120.718 120.570 -0.146 0.000 3.518 79 I HA 0.044 4.216 4.170 0.004 0.000 0.260 79 I C 1.358 177.415 176.117 -0.100 0.000 1.148 79 I CA 0.518 61.674 61.300 -0.240 0.000 1.440 79 I CB -0.821 36.870 38.000 -0.516 0.000 1.485 79 I HN 0.232 nan 8.210 nan 0.000 0.456 80 E N 3.042 123.197 120.200 -0.076 0.000 2.345 80 E HA 0.258 4.610 4.350 0.004 0.000 0.259 80 E C -0.593 176.040 176.600 0.054 0.000 1.117 80 E CA -0.430 55.976 56.400 0.010 0.000 0.913 80 E CB 1.097 30.806 29.700 0.014 0.000 1.057 80 E HN -0.066 nan 8.360 nan 0.000 0.432 81 K N 2.101 122.538 120.400 0.062 0.000 2.471 81 K HA 0.382 4.704 4.320 0.004 0.000 0.252 81 K C -1.078 175.539 176.600 0.027 0.000 0.938 81 K CA -0.821 55.500 56.287 0.056 0.000 0.796 81 K CB 1.696 34.232 32.500 0.061 0.000 1.161 81 K HN 0.485 nan 8.250 nan 0.000 0.425 82 I N 1.471 122.043 120.570 0.004 0.000 2.331 82 I HA 0.218 4.391 4.170 0.004 0.000 0.292 82 I C 0.040 176.140 176.117 -0.029 0.000 0.998 82 I CA 0.203 61.476 61.300 -0.045 0.000 1.267 82 I CB 1.497 39.428 38.000 -0.115 0.000 1.386 82 I HN 0.349 nan 8.210 nan 0.000 0.476 83 S N 6.517 122.204 115.700 -0.023 0.000 2.521 83 S HA 0.646 5.118 4.470 0.004 0.000 0.295 83 S C -0.353 174.233 174.600 -0.024 0.000 1.098 83 S CA -0.880 57.307 58.200 -0.021 0.000 0.999 83 S CB 1.611 64.805 63.200 -0.010 0.000 1.034 83 S HN 0.354 nan 8.310 nan 0.000 0.483 84 M N 2.598 122.178 119.600 -0.034 0.000 2.291 84 M HA 0.477 4.959 4.480 0.004 0.000 0.324 84 M C -0.333 175.940 176.300 -0.045 0.000 1.148 84 M CA -0.293 54.987 55.300 -0.034 0.000 1.104 84 M CB -0.071 32.506 32.600 -0.038 0.000 1.483 84 M HN 0.472 nan 8.290 nan 0.000 0.467 85 L N 0.678 121.876 121.223 -0.042 0.000 2.399 85 L HA 0.298 4.640 4.340 0.004 0.000 0.265 85 L C 1.215 178.038 176.870 -0.079 0.000 1.089 85 L CA -0.021 54.784 54.840 -0.058 0.000 0.802 85 L CB 1.258 43.295 42.059 -0.036 0.000 1.180 85 L HN 0.843 nan 8.230 nan 0.000 0.454 86 E N 0.509 120.643 120.200 -0.111 0.000 2.406 86 E HA 0.088 4.441 4.350 0.004 0.000 0.204 86 E C -0.389 176.126 176.600 -0.141 0.000 0.820 86 E CA 0.041 56.369 56.400 -0.119 0.000 1.136 86 E CB 1.028 30.645 29.700 -0.137 0.000 1.129 86 E HN 0.386 nan 8.360 nan 0.000 0.530 87 K N 0.789 121.092 120.400 -0.162 0.000 2.550 87 K HA 0.402 4.724 4.320 0.004 0.000 0.252 87 K C -1.883 174.657 176.600 -0.100 0.000 0.943 87 K CA -0.276 55.883 56.287 -0.213 0.000 0.806 87 K CB 1.345 33.601 32.500 -0.408 0.000 1.289 87 K HN 0.012 nan 8.250 nan 0.000 0.435 88 I N 4.341 124.851 120.570 -0.100 0.000 2.359 88 I HA 0.362 4.535 4.170 0.004 0.000 0.294 88 I C -0.841 175.290 176.117 0.022 0.000 0.987 88 I CA -0.861 60.452 61.300 0.022 0.000 1.225 88 I CB 1.202 39.209 38.000 0.012 0.000 1.366 88 I HN 0.583 nan 8.210 nan 0.000 0.466 89 Y N 6.382 126.789 120.300 0.179 0.000 2.350 89 Y HA 0.505 5.057 4.550 0.004 0.000 0.338 89 Y C -0.326 175.836 175.900 0.437 0.000 0.961 89 Y CA -1.055 57.221 58.100 0.293 0.000 1.100 89 Y CB 1.352 39.998 38.460 0.309 0.000 1.179 89 Y HN 0.275 nan 8.280 nan 0.000 0.454 90 I N 4.357 125.306 120.570 0.632 0.000 2.392 90 I HA 0.137 4.309 4.170 0.004 0.000 0.295 90 I C 0.358 176.656 176.117 0.302 0.000 0.985 90 I CA -0.710 60.800 61.300 0.349 0.000 1.221 90 I CB 1.039 39.167 38.000 0.212 0.000 1.366 90 I HN 0.617 nan 8.210 nan 0.000 0.467 91 H N 8.271 127.098 119.070 -0.404 0.000 3.034 91 H HA 0.054 4.612 4.556 0.004 0.000 0.324 91 H C -1.558 173.660 175.328 -0.183 0.000 1.015 91 H CA -0.775 54.756 56.048 -0.862 0.000 1.429 91 H CB 1.351 30.471 29.762 -1.071 0.000 1.429 91 H HN 0.315 nan 8.280 nan 0.000 0.585 92 P HA -0.082 nan 4.420 nan 0.000 0.225 92 P C 0.376 177.778 177.300 0.170 0.000 1.148 92 P CA 1.144 64.297 63.100 0.089 0.000 0.779 92 P CB 0.291 32.012 31.700 0.035 0.000 0.780 93 R N -1.452 119.235 120.500 0.311 0.000 2.662 93 R HA 0.147 4.490 4.340 0.004 0.000 0.396 93 R C -0.022 176.356 176.300 0.130 0.000 1.096 93 R CA -0.712 55.499 56.100 0.185 0.000 1.081 93 R CB -0.226 30.162 30.300 0.146 0.000 1.382 93 R HN 0.133 nan 8.270 nan 0.000 0.580 94 Y N 2.038 122.377 120.300 0.064 0.000 2.632 94 Y HA 0.043 4.595 4.550 0.004 0.000 0.329 94 Y C -0.167 175.757 175.900 0.040 0.000 1.174 94 Y CA -0.617 57.498 58.100 0.025 0.000 1.469 94 Y CB 0.264 38.771 38.460 0.078 0.000 1.242 94 Y HN -0.089 nan 8.280 nan 0.000 0.540 95 N N 8.385 126.878 118.700 -0.345 0.000 2.817 95 N HA 0.085 4.828 4.740 0.004 0.000 0.234 95 N C -0.488 174.660 175.510 -0.604 0.000 1.066 95 N CA -0.768 51.986 53.050 -0.493 0.000 0.926 95 N CB -0.098 38.212 38.487 -0.295 0.000 1.176 95 N HN 0.786 nan 8.380 nan 0.000 0.506 96 W N 3.528 124.369 121.300 -0.764 0.000 3.043 96 W HA 0.221 4.883 4.660 0.004 0.000 0.435 96 W C 0.834 177.172 176.519 -0.302 0.000 0.851 96 W CA -0.585 56.434 57.345 -0.543 0.000 2.031 96 W CB -0.769 28.389 29.460 -0.504 0.000 0.919 96 W HN 0.561 nan 8.180 nan 0.000 0.796 97 E N 3.197 123.164 120.200 -0.388 0.000 2.485 97 E HA -0.392 3.960 4.350 0.004 0.000 0.251 97 E C 1.167 177.561 176.600 -0.344 0.000 1.042 97 E CA 3.366 59.579 56.400 -0.311 0.000 1.158 97 E CB -0.376 29.156 29.700 -0.279 0.000 1.065 97 E HN 0.436 nan 8.360 nan 0.000 0.502 98 N N -0.937 117.547 118.700 -0.360 0.000 2.167 98 N HA 0.049 4.792 4.740 0.004 0.000 0.234 98 N C -0.083 175.164 175.510 -0.439 0.000 1.312 98 N CA 0.192 52.959 53.050 -0.471 0.000 0.861 98 N CB 0.600 38.879 38.487 -0.346 0.000 1.217 98 N HN 0.269 nan 8.380 nan 0.000 0.504 99 L N 0.747 121.805 121.223 -0.276 0.000 3.865 99 L HA -0.205 4.138 4.340 0.004 0.000 0.408 99 L C -0.508 176.421 176.870 0.098 0.000 1.209 99 L CA 0.297 55.115 54.840 -0.036 0.000 0.940 99 L CB -2.277 39.727 42.059 -0.092 0.000 1.971 99 L HN 0.413 nan 8.230 nan 0.000 0.899 100 D N 1.057 121.460 120.400 0.004 0.000 2.455 100 D HA 0.256 4.899 4.640 0.004 0.000 0.241 100 D C 0.889 177.238 176.300 0.082 0.000 1.138 100 D CA 0.384 54.403 54.000 0.032 0.000 0.877 100 D CB 0.361 41.133 40.800 -0.046 0.000 1.187 100 D HN 0.272 nan 8.370 nan 0.000 0.451 101 R N 1.882 122.395 120.500 0.021 0.000 3.336 101 R HA -0.205 4.137 4.340 0.004 0.000 0.260 101 R C -0.675 175.637 176.300 0.020 0.000 1.032 101 R CA 0.524 56.556 56.100 -0.112 0.000 0.693 101 R CB -1.603 28.450 30.300 -0.411 0.000 1.134 101 R HN 0.428 nan 8.270 nan 0.000 0.433 102 D N 1.306 121.773 120.400 0.112 0.000 2.801 102 D HA 0.230 4.872 4.640 0.004 0.000 0.232 102 D C -0.204 176.072 176.300 -0.040 0.000 1.128 102 D CA 0.113 54.157 54.000 0.075 0.000 1.003 102 D CB 0.041 41.003 40.800 0.270 0.000 1.110 102 D HN 0.411 nan 8.370 nan 0.000 0.477 103 I N 0.439 120.923 120.570 -0.143 0.000 2.647 103 I HA 0.681 4.853 4.170 0.004 0.000 0.295 103 I C -1.507 174.573 176.117 -0.062 0.000 1.078 103 I CA -0.662 60.610 61.300 -0.046 0.000 1.048 103 I CB 1.744 39.752 38.000 0.013 0.000 1.239 103 I HN 0.145 nan 8.210 nan 0.000 0.421 104 A N 7.262 130.173 122.820 0.151 0.000 2.549 104 A HA 0.786 5.109 4.320 0.004 0.000 0.297 104 A C -2.001 175.834 177.584 0.419 0.000 1.061 104 A CA -0.522 51.701 52.037 0.309 0.000 0.690 104 A CB 1.572 20.655 19.000 0.138 0.000 1.287 104 A HN 0.639 nan 8.150 nan 0.000 0.402 105 L N 1.565 123.095 121.223 0.512 0.000 2.346 105 L HA 0.675 5.018 4.340 0.004 0.000 0.274 105 L C -0.409 176.703 176.870 0.403 0.000 1.007 105 L CA -0.281 54.791 54.840 0.386 0.000 0.818 105 L CB 1.987 44.159 42.059 0.188 0.000 1.284 105 L HN 0.763 nan 8.230 nan 0.000 0.424 106 M N 3.221 123.059 119.600 0.397 0.000 2.393 106 M HA 0.416 4.899 4.480 0.004 0.000 0.316 106 M C -0.744 175.668 176.300 0.188 0.000 1.087 106 M CA -0.534 54.924 55.300 0.264 0.000 0.937 106 M CB 2.420 35.111 32.600 0.152 0.000 1.668 106 M HN 0.346 nan 8.290 nan 0.000 0.438 107 K N 3.429 123.753 120.400 -0.126 0.000 2.213 107 K HA 0.576 4.899 4.320 0.004 0.000 0.270 107 K C -1.121 175.251 176.600 -0.380 0.000 1.002 107 K CA -0.494 55.378 56.287 -0.692 0.000 0.868 107 K CB 1.011 32.982 32.500 -0.882 0.000 1.093 107 K HN 0.696 nan 8.250 nan 0.000 0.454 108 L N 4.227 125.225 121.223 -0.375 0.000 2.439 108 L HA 0.114 4.457 4.340 0.004 0.000 0.269 108 L C 1.595 178.337 176.870 -0.213 0.000 1.179 108 L CA -0.027 54.685 54.840 -0.214 0.000 0.828 108 L CB 0.695 42.661 42.059 -0.153 0.000 1.106 108 L HN 0.782 nan 8.230 nan 0.000 0.467 109 K N 1.257 121.575 120.400 -0.137 0.000 2.097 109 K HA -0.025 4.298 4.320 0.004 0.000 0.205 109 K C -0.071 176.467 176.600 -0.103 0.000 1.050 109 K CA 1.330 57.550 56.287 -0.111 0.000 0.938 109 K CB 0.318 32.772 32.500 -0.077 0.000 0.718 109 K HN 0.486 nan 8.250 nan 0.000 0.442 110 K N 0.428 120.769 120.400 -0.099 0.000 2.502 110 K HA 0.337 4.660 4.320 0.004 0.000 0.257 110 K C -2.802 173.739 176.600 -0.099 0.000 0.938 110 K CA -2.232 54.003 56.287 -0.088 0.000 0.819 110 K CB 1.955 34.417 32.500 -0.064 0.000 1.333 110 K HN -0.203 nan 8.250 nan 0.000 0.434 111 P HA 0.061 nan 4.420 nan 0.000 0.271 111 P C -0.759 176.470 177.300 -0.119 0.000 1.218 111 P CA -0.597 62.431 63.100 -0.120 0.000 0.780 111 P CB 0.691 32.312 31.700 -0.132 0.000 0.901 112 V N 2.025 121.866 119.914 -0.122 0.000 2.567 112 V HA 0.592 4.714 4.120 0.004 0.000 0.289 112 V C -0.096 175.856 176.094 -0.236 0.000 1.049 112 V CA -0.717 61.526 62.300 -0.095 0.000 0.969 112 V CB 0.830 32.664 31.823 0.018 0.000 0.995 112 V HN 0.719 nan 8.190 nan 0.000 0.471 113 A N 6.387 129.119 122.820 -0.147 0.000 2.401 113 A HA 0.639 4.961 4.320 0.004 0.000 0.259 113 A C -0.461 177.110 177.584 -0.021 0.000 1.103 113 A CA -0.262 51.669 52.037 -0.176 0.000 0.789 113 A CB -0.032 18.930 19.000 -0.063 0.000 1.035 113 A HN 0.686 nan 8.150 nan 0.000 0.491 114 F N 1.380 121.361 119.950 0.052 0.000 2.380 114 F HA 0.573 5.103 4.527 0.004 0.000 0.325 114 F C 1.252 177.100 175.800 0.080 0.000 1.136 114 F CA -0.011 58.034 58.000 0.076 0.000 1.171 114 F CB 1.138 40.184 39.000 0.076 0.000 1.230 114 F HN 0.775 nan 8.300 nan 0.000 0.554 115 S N -0.902 114.980 115.700 0.303 0.000 2.703 115 S HA 0.292 4.765 4.470 0.004 0.000 0.273 115 S C -0.035 174.562 174.600 -0.006 0.000 1.178 115 S CA -0.808 57.475 58.200 0.138 0.000 0.838 115 S CB 1.087 64.388 63.200 0.169 0.000 1.178 115 S HN 0.345 nan 8.310 nan 0.000 0.494 116 D N 0.082 120.337 120.400 -0.241 0.000 2.228 116 D HA -0.025 4.617 4.640 0.004 0.000 0.203 116 D C 0.799 176.768 176.300 -0.551 0.000 0.988 116 D CA 1.747 55.443 54.000 -0.507 0.000 0.864 116 D CB -0.325 39.965 40.800 -0.849 0.000 0.928 116 D HN 0.618 nan 8.370 nan 0.000 0.469 117 Y N -0.875 119.426 120.300 0.000 0.000 2.444 117 Y HA 0.368 4.920 4.550 0.004 0.000 0.249 117 Y C 0.662 176.568 175.900 0.009 0.000 1.134 117 Y CA -0.233 57.856 58.100 -0.019 0.000 1.261 117 Y CB 0.768 39.229 38.460 0.002 0.000 1.143 117 Y HN -0.185 nan 8.280 nan 0.000 0.523 118 I N 0.412 121.093 120.570 0.186 0.000 2.468 118 I HA 0.369 4.541 4.170 0.004 0.000 0.285 118 I C -1.338 174.907 176.117 0.213 0.000 1.039 118 I CA -0.546 60.886 61.300 0.220 0.000 1.074 118 I CB 1.683 39.858 38.000 0.290 0.000 1.228 118 I HN 0.039 nan 8.210 nan 0.000 0.436 119 H N 6.980 126.038 119.070 -0.019 0.000 3.123 119 H HA 0.375 4.933 4.556 0.004 0.000 0.346 119 H C -2.945 172.372 175.328 -0.018 0.000 1.138 119 H CA -0.895 55.012 56.048 -0.235 0.000 1.273 119 H CB 3.021 32.701 29.762 -0.136 0.000 1.926 119 H HN 0.218 nan 8.280 nan 0.000 0.524 120 P HA 0.089 nan 4.420 nan 0.000 0.274 120 P C -0.446 176.906 177.300 0.086 0.000 1.231 120 P CA -0.314 62.756 63.100 -0.050 0.000 0.790 120 P CB 1.531 33.117 31.700 -0.190 0.000 0.951 121 V N 2.662 122.541 119.914 -0.058 0.000 2.953 121 V HA 0.163 4.285 4.120 0.004 0.000 0.304 121 V C -0.026 175.867 176.094 -0.334 0.000 1.073 121 V CA -0.301 61.665 62.300 -0.556 0.000 1.064 121 V CB 0.939 32.171 31.823 -0.985 0.000 1.047 121 V HN 0.680 nan 8.190 nan 0.000 0.478 122 C N 5.744 124.779 119.300 -0.441 0.000 2.466 122 C HA 0.481 4.943 4.460 0.004 0.000 0.379 122 C C -0.092 174.809 174.990 -0.149 0.000 1.251 122 C CA -0.910 57.887 59.018 -0.369 0.000 2.263 122 C CB 0.322 27.559 27.740 -0.839 0.000 2.511 122 C HN 0.608 nan 8.230 nan 0.000 0.573 123 L N 5.261 126.504 121.223 0.033 0.000 2.307 123 L HA 0.488 4.831 4.340 0.004 0.000 0.282 123 L C -1.715 175.373 176.870 0.364 0.000 1.051 123 L CA -2.123 52.829 54.840 0.186 0.000 0.804 123 L CB 0.523 42.669 42.059 0.145 0.000 1.197 123 L HN 0.492 nan 8.230 nan 0.000 0.431 124 P HA 0.121 nan 4.420 nan 0.000 0.275 124 P C -0.846 176.600 177.300 0.243 0.000 1.227 124 P CA -0.459 62.802 63.100 0.269 0.000 0.781 124 P CB 0.824 32.568 31.700 0.072 0.000 0.906 125 D N 2.507 122.963 120.400 0.093 0.000 2.414 125 D HA 0.036 4.679 4.640 0.004 0.000 0.251 125 D C 1.188 177.356 176.300 -0.220 0.000 1.252 125 D CA -0.560 53.487 54.000 0.078 0.000 0.999 125 D CB 1.135 41.952 40.800 0.029 0.000 1.093 125 D HN 0.327 nan 8.370 nan 0.000 0.515 126 R N -0.110 120.269 120.500 -0.202 0.000 2.070 126 R HA -0.167 4.175 4.340 0.004 0.000 0.233 126 R C 2.059 178.064 176.300 -0.491 0.000 1.137 126 R CA 1.514 57.274 56.100 -0.567 0.000 0.945 126 R CB -0.038 30.210 30.300 -0.087 0.000 0.845 126 R HN 0.517 nan 8.270 nan 0.000 0.430 127 E N -0.159 119.880 120.200 -0.270 0.000 2.072 127 E HA -0.075 4.277 4.350 0.004 0.000 0.191 127 E C 0.078 176.522 176.600 -0.261 0.000 0.985 127 E CA 0.997 57.267 56.400 -0.217 0.000 0.801 127 E CB -0.050 29.566 29.700 -0.140 0.000 0.750 127 E HN 0.286 nan 8.360 nan 0.000 0.452 128 T N 1.960 116.325 114.554 -0.314 0.000 2.758 128 T HA 0.047 4.400 4.350 0.004 0.000 0.281 128 T C 1.038 175.512 174.700 -0.376 0.000 0.963 128 T CA 0.531 62.393 62.100 -0.396 0.000 1.201 128 T CB 0.235 68.722 68.868 -0.634 0.000 0.906 128 T HN 0.238 nan 8.240 nan 0.000 0.528 129 L N 1.439 122.628 121.223 -0.056 0.000 1.988 129 L HA -0.144 4.198 4.340 0.004 0.000 0.490 129 L C 0.703 177.577 176.870 0.006 0.000 0.728 129 L CA 0.418 55.281 54.840 0.038 0.000 3.008 129 L CB -1.037 40.972 42.059 -0.084 0.000 0.828 129 L HN 0.496 nan 8.230 nan 0.000 0.711 130 L N 3.467 124.589 121.223 -0.169 0.000 2.376 130 L HA 0.133 4.475 4.340 0.004 0.000 0.250 130 L C 0.202 176.889 176.870 -0.305 0.000 1.335 130 L CA 0.455 55.110 54.840 -0.309 0.000 1.214 130 L CB -0.086 41.723 42.059 -0.416 0.000 1.395 130 L HN 0.187 nan 8.230 nan 0.000 0.424 131 Q N 1.449 121.027 119.800 -0.370 0.000 2.375 131 Q HA 0.496 4.839 4.340 0.004 0.000 0.271 131 Q C -0.252 175.447 176.000 -0.502 0.000 1.074 131 Q CA -0.678 54.810 55.803 -0.524 0.000 0.808 131 Q CB 2.503 30.714 28.738 -0.879 0.000 1.327 131 Q HN 0.428 nan 8.270 nan 0.000 0.441 132 A N 0.510 123.115 122.820 -0.359 0.000 2.546 132 A HA 0.423 4.746 4.320 0.004 0.000 0.243 132 A C 1.213 178.639 177.584 -0.263 0.000 1.063 132 A CA 1.339 53.220 52.037 -0.259 0.000 0.757 132 A CB -0.470 18.414 19.000 -0.193 0.000 0.991 132 A HN 1.064 nan 8.150 nan 0.000 0.503 133 G N 0.821 109.537 108.800 -0.140 0.000 2.308 133 G HA2 -0.203 3.760 3.960 0.004 0.000 0.221 133 G HA3 -0.203 3.760 3.960 0.004 0.000 0.221 133 G C 0.101 175.075 174.900 0.123 0.000 1.032 133 G CA 0.219 45.301 45.100 -0.030 0.000 0.623 133 G HN 0.764 nan 8.290 nan 0.000 0.506 134 Y N 1.816 122.082 120.300 -0.057 0.000 2.336 134 Y HA 0.628 5.180 4.550 0.005 0.000 0.331 134 Y C 1.085 176.966 175.900 -0.033 0.000 1.211 134 Y CA -1.015 57.054 58.100 -0.051 0.000 1.346 134 Y CB 0.608 39.026 38.460 -0.070 0.000 1.271 134 Y HN 0.113 nan 8.280 nan 0.000 0.538 135 K N 1.055 121.533 120.400 0.130 0.000 2.110 135 K HA 0.662 4.984 4.320 0.004 0.000 0.263 135 K C 0.259 176.862 176.600 0.005 0.000 0.975 135 K CA -0.569 55.751 56.287 0.054 0.000 0.895 135 K CB 1.528 34.039 32.500 0.018 0.000 1.060 135 K HN 0.882 nan 8.250 nan 0.000 0.448 136 G N 0.925 109.652 108.800 -0.123 0.000 2.788 136 G HA2 0.532 4.495 3.960 0.004 0.000 0.293 136 G HA3 0.532 4.495 3.960 0.004 0.000 0.293 136 G C -1.385 173.138 174.900 -0.628 0.000 1.305 136 G CA -0.634 44.112 45.100 -0.591 0.000 1.005 136 G HN 0.519 nan 8.290 nan 0.000 0.496 137 R N -0.566 119.557 120.500 -0.628 0.000 2.561 137 R HA 0.634 4.976 4.340 0.004 0.000 0.297 137 R C -1.577 174.544 176.300 -0.298 0.000 0.969 137 R CA -0.420 55.509 56.100 -0.285 0.000 0.879 137 R CB 2.068 32.350 30.300 -0.030 0.000 1.178 137 R HN 0.333 nan 8.270 nan 0.000 0.445 138 V N 2.896 122.730 119.914 -0.133 0.000 2.680 138 V HA 0.577 4.700 4.120 0.004 0.000 0.309 138 V C -0.360 175.737 176.094 0.005 0.000 1.052 138 V CA -0.646 61.662 62.300 0.012 0.000 0.908 138 V CB 2.105 34.032 31.823 0.175 0.000 1.001 138 V HN 1.009 nan 8.190 nan 0.000 0.431 139 T N 0.172 114.730 114.554 0.006 0.000 2.909 139 T HA 0.947 5.299 4.350 0.004 0.000 0.299 139 T C -0.238 174.387 174.700 -0.126 0.000 1.073 139 T CA -0.358 61.679 62.100 -0.104 0.000 0.999 139 T CB 2.097 70.862 68.868 -0.171 0.000 1.098 139 T HN 1.420 nan 8.240 nan 0.000 0.477 140 G N -0.175 108.469 108.800 -0.261 0.000 2.356 140 G HA2 0.430 4.392 3.960 0.004 0.000 0.294 140 G HA3 0.430 4.392 3.960 0.004 0.000 0.294 140 G C -1.267 173.448 174.900 -0.309 0.000 1.423 140 G CA -0.852 44.103 45.100 -0.241 0.000 0.806 140 G HN 0.666 nan 8.290 nan 0.000 0.527 141 W N 1.080 122.404 121.300 0.039 0.000 3.102 141 W HA 0.371 5.033 4.660 0.004 0.000 0.401 141 W C 1.062 177.602 176.519 0.036 0.000 1.070 141 W CA -0.115 57.245 57.345 0.025 0.000 1.921 141 W CB 0.848 30.325 29.460 0.029 0.000 1.118 141 W HN 0.796 nan 8.180 nan 0.000 0.647 142 G N 1.335 110.256 108.800 0.202 0.000 2.588 142 G HA2 0.016 3.978 3.960 0.004 0.000 0.278 142 G HA3 0.016 3.978 3.960 0.004 0.000 0.278 142 G C 0.219 175.186 174.900 0.112 0.000 1.307 142 G CA -0.484 44.706 45.100 0.150 0.000 1.016 142 G HN -0.116 nan 8.290 nan 0.000 0.503 143 N N -0.600 118.155 118.700 0.091 0.000 2.454 143 N HA 0.027 4.770 4.740 0.004 0.000 0.254 143 N C 1.360 176.907 175.510 0.062 0.000 1.228 143 N CA -0.134 52.959 53.050 0.072 0.000 0.900 143 N CB 1.284 39.808 38.487 0.063 0.000 1.089 143 N HN 0.314 nan 8.380 nan 0.000 0.449 144 L N 0.695 121.950 121.223 0.053 0.000 2.418 144 L HA 0.025 4.368 4.340 0.004 0.000 0.218 144 L C 0.585 177.479 176.870 0.040 0.000 1.125 144 L CA 0.836 55.703 54.840 0.044 0.000 0.835 144 L CB -0.200 41.883 42.059 0.039 0.000 0.953 144 L HN 0.567 nan 8.230 nan 0.000 0.454 145 K N -1.983 118.441 120.400 0.040 0.000 2.579 145 K HA 0.196 4.518 4.320 0.004 0.000 0.284 145 K C 0.092 176.714 176.600 0.036 0.000 0.990 145 K CA -0.743 55.565 56.287 0.035 0.000 0.880 145 K CB 1.582 34.099 32.500 0.029 0.000 1.488 145 K HN -0.255 nan 8.250 nan 0.000 0.425 146 E N 0.936 121.155 120.200 0.033 0.000 2.051 146 E HA -0.122 4.230 4.350 0.004 0.000 0.192 146 E C 0.408 177.026 176.600 0.030 0.000 0.991 146 E CA 1.976 58.396 56.400 0.033 0.000 0.799 146 E CB 0.082 29.800 29.700 0.030 0.000 0.748 146 E HN 0.690 nan 8.360 nan 0.000 0.449 151 Q N 1.745 121.577 119.800 0.052 0.000 2.222 151 Q HA 0.596 4.939 4.340 0.004 0.000 0.252 151 Q C -1.981 174.063 176.000 0.074 0.000 0.926 151 Q CA -1.761 54.085 55.803 0.072 0.000 0.899 151 Q CB 2.443 31.228 28.738 0.078 0.000 1.250 151 Q HN 0.424 nan 8.270 nan 0.000 0.441 152 P HA 0.039 nan 4.420 nan 0.000 0.281 152 P C -0.248 177.115 177.300 0.105 0.000 1.249 152 P CA -0.197 62.954 63.100 0.085 0.000 0.810 152 P CB 1.519 33.265 31.700 0.077 0.000 1.008 153 S N 1.096 116.838 115.700 0.071 0.000 2.414 153 S HA 0.052 4.525 4.470 0.004 0.000 0.227 153 S C 1.029 175.671 174.600 0.071 0.000 1.022 153 S CA 0.750 58.989 58.200 0.064 0.000 0.958 153 S CB -0.841 62.385 63.200 0.043 0.000 0.797 153 S HN 0.513 nan 8.310 nan 0.000 0.493 154 V N -1.553 118.379 119.914 0.030 0.000 3.074 154 V HA 0.724 4.846 4.120 0.004 0.000 0.314 154 V C -0.262 175.761 176.094 -0.119 0.000 1.117 154 V CA -1.618 60.621 62.300 -0.101 0.000 1.014 154 V CB 1.181 32.761 31.823 -0.405 0.000 1.057 154 V HN 0.278 nan 8.190 nan 0.000 0.438 155 L N 2.827 123.867 121.223 -0.305 0.000 2.578 155 L HA 0.249 4.591 4.340 0.004 0.000 0.279 155 L C 0.219 176.861 176.870 -0.379 0.000 1.227 155 L CA 1.210 55.660 54.840 -0.649 0.000 0.900 155 L CB -0.141 41.514 42.059 -0.673 0.000 1.144 155 L HN 0.854 nan 8.230 nan 0.000 0.496 156 Q N 3.744 123.334 119.800 -0.350 0.000 2.257 156 Q HA 0.608 4.950 4.340 0.004 0.000 0.262 156 Q C -1.090 174.812 176.000 -0.163 0.000 0.997 156 Q CA -0.536 55.161 55.803 -0.176 0.000 0.873 156 Q CB 2.319 30.998 28.738 -0.099 0.000 1.312 156 Q HN 0.558 nan 8.270 nan 0.000 0.450 157 V N 1.297 121.156 119.914 -0.092 0.000 2.841 157 V HA 0.749 4.871 4.120 0.004 0.000 0.310 157 V C -1.533 174.549 176.094 -0.020 0.000 1.090 157 V CA -0.670 61.587 62.300 -0.071 0.000 0.930 157 V CB 2.308 34.081 31.823 -0.083 0.000 1.014 157 V HN 0.527 nan 8.190 nan 0.000 0.425 158 V N 6.215 126.129 119.914 -0.000 0.000 2.808 158 V HA 0.661 4.784 4.120 0.004 0.000 0.308 158 V C -1.145 174.967 176.094 0.030 0.000 1.099 158 V CA -0.687 61.637 62.300 0.040 0.000 0.920 158 V CB 2.634 34.502 31.823 0.076 0.000 1.014 158 V HN 0.989 nan 8.190 nan 0.000 0.425 159 N N 5.942 124.678 118.700 0.060 0.000 2.421 159 N HA 0.731 5.474 4.740 0.004 0.000 0.285 159 N C -1.192 174.349 175.510 0.050 0.000 1.027 159 N CA -0.185 52.883 53.050 0.029 0.000 0.918 159 N CB 1.940 40.462 38.487 0.059 0.000 1.152 159 N HN 0.575 nan 8.380 nan 0.000 0.485 160 L N 2.250 123.448 121.223 -0.042 0.000 2.445 160 L HA 0.530 4.873 4.340 0.004 0.000 0.262 160 L C -2.475 174.332 176.870 -0.105 0.000 0.974 160 L CA -1.892 52.866 54.840 -0.137 0.000 0.822 160 L CB 3.187 45.253 42.059 0.011 0.000 1.339 160 L HN 0.267 nan 8.230 nan 0.000 0.409 161 P HA 0.278 nan 4.420 nan 0.000 0.279 161 P C -0.515 176.762 177.300 -0.039 0.000 1.239 161 P CA -0.249 62.781 63.100 -0.117 0.000 0.789 161 P CB 1.071 32.656 31.700 -0.192 0.000 0.933 162 I N 1.886 122.458 120.570 0.003 0.000 2.634 162 I HA 0.088 4.261 4.170 0.004 0.000 0.284 162 I C 0.615 176.651 176.117 -0.135 0.000 1.124 162 I CA -0.102 61.155 61.300 -0.071 0.000 1.417 162 I CB 0.527 38.435 38.000 -0.153 0.000 1.396 162 I HN 0.050 nan 8.210 nan 0.000 0.571 163 V N 5.359 125.166 119.914 -0.178 0.000 2.667 163 V HA 0.208 4.330 4.120 0.004 0.000 0.308 163 V C 0.026 175.988 176.094 -0.220 0.000 1.048 163 V CA -0.932 61.214 62.300 -0.257 0.000 0.928 163 V CB 1.789 33.321 31.823 -0.485 0.000 1.004 163 V HN 0.712 nan 8.190 nan 0.000 0.444 164 E N 3.991 124.074 120.200 -0.196 0.000 2.413 164 E HA 0.004 4.356 4.350 0.004 0.000 0.263 164 E C 0.792 177.320 176.600 -0.119 0.000 1.015 164 E CA -0.272 56.044 56.400 -0.140 0.000 0.916 164 E CB 1.076 30.708 29.700 -0.113 0.000 0.947 164 E HN 0.584 nan 8.360 nan 0.000 0.440 165 R N 2.500 122.962 120.500 -0.063 0.000 2.091 165 R HA -0.118 4.224 4.340 0.004 0.000 0.238 165 R C -0.755 175.546 176.300 0.001 0.000 1.136 165 R CA 1.614 57.708 56.100 -0.010 0.000 0.959 165 R CB -0.986 29.329 30.300 0.025 0.000 0.856 165 R HN 0.378 nan 8.270 nan 0.000 0.437 166 P HA -0.125 nan 4.420 nan 0.000 0.216 166 P C 1.202 178.500 177.300 -0.005 0.000 1.150 166 P CA 1.061 64.162 63.100 0.001 0.000 0.837 166 P CB 0.076 31.772 31.700 -0.008 0.000 0.786 167 V N -0.778 119.102 119.914 -0.056 0.000 2.358 167 V HA -0.252 3.870 4.120 0.004 0.000 0.246 167 V C 2.534 178.573 176.094 -0.093 0.000 1.047 167 V CA 1.835 64.082 62.300 -0.088 0.000 1.035 167 V CB -1.513 30.203 31.823 -0.179 0.000 0.658 167 V HN 0.197 nan 8.190 nan 0.000 0.452 168 c N -0.061 118.459 118.600 -0.133 0.000 2.398 168 c HA -0.226 4.346 4.570 0.004 0.000 0.276 168 c C 2.795 177.028 174.090 0.237 0.000 1.222 168 c CA 1.692 58.022 56.329 0.003 0.000 1.746 168 c CB -0.950 41.550 42.510 -0.016 0.000 2.039 168 c HN 0.605 nan 8.230 nan 0.000 0.470 169 K N 0.777 121.274 120.400 0.161 0.000 2.002 169 K HA -0.191 4.131 4.320 0.004 0.000 0.209 169 K C 1.551 178.234 176.600 0.138 0.000 1.048 169 K CA 2.114 58.493 56.287 0.154 0.000 0.930 169 K CB -0.307 32.251 32.500 0.096 0.000 0.714 169 K HN 0.355 nan 8.250 nan 0.000 0.438 170 D N 0.198 120.663 120.400 0.108 0.000 2.178 170 D HA -0.132 4.511 4.640 0.004 0.000 0.201 170 D C 1.897 178.283 176.300 0.142 0.000 0.980 170 D CA 1.535 55.597 54.000 0.102 0.000 0.842 170 D CB -0.202 40.645 40.800 0.080 0.000 0.948 170 D HN 0.357 nan 8.370 nan 0.000 0.472 171 S N -1.527 114.297 115.700 0.207 0.000 2.507 171 S HA -0.026 4.446 4.470 0.004 0.000 0.235 171 S C 0.944 175.689 174.600 0.242 0.000 0.988 171 S CA 0.487 58.850 58.200 0.273 0.000 0.944 171 S CB 0.093 63.578 63.200 0.475 0.000 0.762 171 S HN 0.127 nan 8.310 nan 0.000 0.526 172 T N -0.305 114.379 114.554 0.217 0.000 2.923 172 T HA 0.469 4.822 4.350 0.004 0.000 0.311 172 T C 0.200 174.965 174.700 0.108 0.000 1.183 172 T CA -0.838 61.371 62.100 0.182 0.000 1.020 172 T CB 1.599 70.613 68.868 0.244 0.000 1.165 172 T HN 0.136 nan 8.240 nan 0.000 0.482 173 R N 1.844 122.383 120.500 0.067 0.000 2.236 173 R HA 0.214 4.556 4.340 0.004 0.000 0.208 173 R C 0.420 176.710 176.300 -0.017 0.000 1.036 173 R CA 0.408 56.521 56.100 0.021 0.000 1.001 173 R CB -0.128 30.174 30.300 0.004 0.000 0.896 173 R HN 0.510 nan 8.270 nan 0.000 0.464 174 I N 1.458 122.008 120.570 -0.034 0.000 2.648 174 I HA -0.038 4.134 4.170 0.004 0.000 0.284 174 I C 0.813 176.887 176.117 -0.072 0.000 1.153 174 I CA 0.160 61.383 61.300 -0.129 0.000 1.426 174 I CB 0.537 38.349 38.000 -0.314 0.000 1.381 174 I HN -0.057 nan 8.210 nan 0.000 0.571 175 R N 7.294 127.739 120.500 -0.092 0.000 2.404 175 R HA 0.193 4.535 4.340 0.004 0.000 0.315 175 R C -0.351 175.933 176.300 -0.027 0.000 1.032 175 R CA -0.351 55.721 56.100 -0.047 0.000 0.992 175 R CB 0.208 30.471 30.300 -0.062 0.000 0.959 175 R HN 0.574 nan 8.270 nan 0.000 0.428 176 I N 2.368 122.963 120.570 0.042 0.000 2.428 176 I HA 0.405 4.578 4.170 0.004 0.000 0.296 176 I C -0.164 176.015 176.117 0.103 0.000 0.985 176 I CA -0.219 61.146 61.300 0.109 0.000 1.260 176 I CB 1.454 39.590 38.000 0.225 0.000 1.389 176 I HN 0.681 nan 8.210 nan 0.000 0.484 177 T N 1.320 115.946 114.554 0.121 0.000 2.949 177 T HA 0.376 4.728 4.350 0.004 0.000 0.287 177 T C 0.469 175.239 174.700 0.116 0.000 1.034 177 T CA -0.520 61.631 62.100 0.084 0.000 1.018 177 T CB 1.554 70.449 68.868 0.046 0.000 1.135 177 T HN 0.567 nan 8.240 nan 0.000 0.532 178 D N 0.479 120.923 120.400 0.073 0.000 2.378 178 D HA 0.003 4.646 4.640 0.004 0.000 0.222 178 D C 0.971 177.314 176.300 0.071 0.000 0.980 178 D CA 0.473 54.517 54.000 0.074 0.000 0.907 178 D CB -0.110 40.701 40.800 0.018 0.000 0.899 178 D HN 0.453 nan 8.370 nan 0.000 0.527 179 N N -0.158 118.592 118.700 0.083 0.000 2.322 179 N HA 0.088 4.830 4.740 0.004 0.000 0.194 179 N C 0.161 175.818 175.510 0.245 0.000 1.126 179 N CA 0.206 53.317 53.050 0.102 0.000 0.845 179 N CB 0.578 39.079 38.487 0.023 0.000 0.976 179 N HN 0.267 nan 8.380 nan 0.000 0.475 180 M N 0.052 119.828 119.600 0.293 0.000 2.591 180 M HA 0.446 4.928 4.480 0.004 0.000 0.306 180 M C -0.988 175.536 176.300 0.373 0.000 1.190 180 M CA -1.050 54.435 55.300 0.309 0.000 0.889 180 M CB 2.431 35.252 32.600 0.369 0.000 1.728 180 M HN -0.061 nan 8.290 nan 0.000 0.458 181 F N -0.028 120.003 119.950 0.134 0.000 2.640 181 F HA 0.930 5.459 4.527 0.004 0.000 0.324 181 F C -0.859 174.822 175.800 -0.198 0.000 1.077 181 F CA -1.424 56.553 58.000 -0.039 0.000 0.965 181 F CB 0.931 39.826 39.000 -0.175 0.000 1.351 181 F HN 0.795 nan 8.300 nan 0.000 0.487 182 c N 1.641 120.108 118.600 -0.221 0.000 2.707 182 c HA 1.018 5.591 4.570 0.004 0.000 0.313 182 c C -0.640 173.321 174.090 -0.217 0.000 1.209 182 c CA -0.079 55.906 56.329 -0.574 0.000 1.635 182 c CB 0.716 42.447 42.510 -1.299 0.000 2.206 182 c HN 1.518 nan 8.230 nan 0.000 0.485 183 A N 1.698 124.460 122.820 -0.097 0.000 2.520 183 A HA 0.733 5.056 4.320 0.004 0.000 0.298 183 A C -1.525 176.157 177.584 0.163 0.000 1.051 183 A CA -0.479 51.573 52.037 0.025 0.000 0.690 183 A CB 0.636 19.660 19.000 0.041 0.000 1.281 183 A HN 0.920 nan 8.150 nan 0.000 0.402 184 Y N 1.157 121.570 120.300 0.189 0.000 2.397 184 Y HA 0.214 4.766 4.550 0.003 0.000 0.335 184 Y C 1.540 177.574 175.900 0.224 0.000 1.213 184 Y CA 0.449 58.649 58.100 0.168 0.000 1.391 184 Y CB 0.968 39.485 38.460 0.096 0.000 1.293 184 Y HN 0.751 nan 8.280 nan 0.000 0.557 185 K N 1.500 122.133 120.400 0.389 0.000 2.486 185 K HA -0.017 4.306 4.320 0.004 0.000 0.194 185 K C -0.032 176.682 176.600 0.190 0.000 1.033 185 K CA 0.179 56.652 56.287 0.310 0.000 1.004 185 K CB -0.087 32.559 32.500 0.244 0.000 0.798 185 K HN 0.611 nan 8.250 nan 0.000 0.495 186 K N 1.252 121.425 120.400 -0.378 0.000 2.406 186 K HA -0.297 4.026 4.320 0.004 0.000 0.443 186 K C 0.126 176.450 176.600 -0.460 0.000 2.139 186 K CA 1.224 57.174 56.287 -0.562 0.000 1.603 186 K CB -0.291 31.574 32.500 -1.058 0.000 0.989 186 K HN 0.359 nan 8.250 nan 0.000 0.477 187 R N -0.416 119.968 120.500 -0.193 0.000 3.080 187 R HA 0.804 5.147 4.340 0.004 0.000 0.248 187 R C -0.345 176.071 176.300 0.193 0.000 1.324 187 R CA -0.766 55.377 56.100 0.071 0.000 1.036 187 R CB 1.481 31.800 30.300 0.032 0.000 1.360 187 R HN 1.069 nan 8.270 nan 0.000 0.479 188 G N 0.108 109.011 108.800 0.171 0.000 2.402 188 G HA2 0.281 4.244 3.960 0.004 0.000 0.666 188 G HA3 0.281 4.244 3.960 0.004 0.000 0.666 188 G C -2.000 172.993 174.900 0.154 0.000 1.402 188 G CA -0.130 45.065 45.100 0.159 0.000 0.920 188 G HN 0.760 nan 8.290 nan 0.000 0.651 189 D N -0.904 119.571 120.400 0.124 0.000 2.710 189 D HA 0.760 5.402 4.640 0.004 0.000 0.276 189 D C 0.329 176.699 176.300 0.118 0.000 1.267 189 D CA 0.656 54.730 54.000 0.122 0.000 0.772 189 D CB 1.535 42.380 40.800 0.074 0.000 1.299 189 D HN 1.255 nan 8.370 nan 0.000 0.421 190 A N -0.107 122.789 122.820 0.126 0.000 2.246 190 A HA 0.765 5.087 4.320 0.004 0.000 0.291 190 A C -0.043 177.579 177.584 0.064 0.000 1.103 190 A CA -0.151 51.947 52.037 0.102 0.000 0.844 190 A CB 0.772 19.840 19.000 0.113 0.000 1.136 190 A HN 0.659 nan 8.150 nan 0.000 0.500 191 c N -1.487 117.155 118.600 0.070 0.000 3.293 191 c HA 0.574 5.146 4.570 0.004 0.000 0.362 191 c C -0.966 173.175 174.090 0.085 0.000 1.539 191 c CA -0.546 55.824 56.329 0.068 0.000 1.201 191 c CB 0.642 43.191 42.510 0.064 0.000 1.770 191 c HN 0.979 nan 8.230 nan 0.000 0.440 192 E N 0.562 120.813 120.200 0.085 0.000 2.480 192 E HA 0.410 4.763 4.350 0.004 0.000 0.258 192 E C 0.913 177.576 176.600 0.105 0.000 0.984 192 E CA 1.976 58.434 56.400 0.098 0.000 0.930 192 E CB 0.093 29.842 29.700 0.081 0.000 0.936 192 E HN 1.299 nan 8.360 nan 0.000 0.466 193 G N 3.431 112.304 108.800 0.122 0.000 2.232 193 G HA2 -0.256 3.707 3.960 0.004 0.000 0.226 193 G HA3 -0.256 3.707 3.960 0.004 0.000 0.226 193 G C 0.749 175.743 174.900 0.158 0.000 0.996 193 G CA 0.129 45.308 45.100 0.131 0.000 0.626 193 G HN 0.555 nan 8.290 nan 0.000 0.509 194 D N 1.298 121.783 120.400 0.142 0.000 2.348 194 D HA 0.382 5.025 4.640 0.004 0.000 0.211 194 D C 1.831 178.217 176.300 0.142 0.000 0.998 194 D CA 0.901 54.986 54.000 0.141 0.000 0.873 194 D CB -0.038 40.831 40.800 0.116 0.000 0.925 194 D HN 0.868 nan 8.370 nan 0.000 0.524 195 A N -0.031 122.874 122.820 0.141 0.000 2.555 195 A HA 0.355 4.677 4.320 0.004 0.000 0.233 195 A C 1.660 179.293 177.584 0.082 0.000 1.060 195 A CA 1.026 53.136 52.037 0.123 0.000 0.759 195 A CB -0.039 19.046 19.000 0.142 0.000 0.995 195 A HN 0.381 nan 8.150 nan 0.000 0.506 196 G N 0.958 109.804 108.800 0.076 0.000 2.253 196 G HA2 -0.021 3.941 3.960 0.004 0.000 0.251 196 G HA3 -0.021 3.941 3.960 0.004 0.000 0.251 196 G C 1.032 176.026 174.900 0.157 0.000 0.998 196 G CA 0.617 45.771 45.100 0.089 0.000 0.621 196 G HN 2.085 nan 8.290 nan 0.000 0.524 197 G N 0.990 109.896 108.800 0.176 0.000 2.569 197 G HA2 0.586 4.549 3.960 0.004 0.000 0.249 197 G HA3 0.586 4.549 3.960 0.004 0.000 0.249 197 G C -2.006 173.037 174.900 0.240 0.000 1.216 197 G CA -0.214 45.005 45.100 0.197 0.000 0.845 197 G HN 0.363 nan 8.290 nan 0.000 0.568 198 P HA 0.308 nan 4.420 nan 0.000 0.286 198 P C -1.361 176.116 177.300 0.294 0.000 1.261 198 P CA -0.643 62.618 63.100 0.268 0.000 0.821 198 P CB 1.535 33.378 31.700 0.238 0.000 1.013 199 F N 4.620 124.668 119.950 0.164 0.000 2.361 199 F HA 0.398 4.927 4.527 0.004 0.000 0.364 199 F C -0.528 175.343 175.800 0.118 0.000 1.117 199 F CA -0.674 57.373 58.000 0.079 0.000 1.071 199 F CB 0.645 39.582 39.000 -0.105 0.000 1.188 199 F HN 0.161 nan 8.300 nan 0.000 0.464 200 V N 4.482 124.364 119.914 -0.053 0.000 2.881 200 V HA 0.718 4.841 4.120 0.004 0.000 0.316 200 V C -0.646 175.496 176.094 0.080 0.000 1.070 200 V CA -0.929 61.443 62.300 0.120 0.000 0.976 200 V CB 2.048 34.002 31.823 0.218 0.000 1.038 200 V HN 0.827 nan 8.190 nan 0.000 0.446 201 M N 2.349 122.060 119.600 0.186 0.000 2.501 201 M HA 0.528 5.010 4.480 0.004 0.000 0.293 201 M C -0.927 175.325 176.300 -0.079 0.000 1.192 201 M CA -0.597 54.735 55.300 0.053 0.000 0.886 201 M CB 2.791 35.408 32.600 0.028 0.000 1.710 201 M HN 0.799 nan 8.290 nan 0.000 0.457 202 K N 1.090 121.210 120.400 -0.467 0.000 2.234 202 K HA 0.354 4.676 4.320 0.004 0.000 0.277 202 K C 0.313 176.674 176.600 -0.399 0.000 1.038 202 K CA -0.167 55.623 56.287 -0.828 0.000 0.888 202 K CB 1.488 33.146 32.500 -1.404 0.000 1.091 202 K HN 0.719 nan 8.250 nan 0.000 0.467 203 S N 3.862 119.435 115.700 -0.212 0.000 2.154 203 S HA -0.171 4.301 4.470 0.004 0.000 0.154 203 S C 0.729 175.219 174.600 -0.183 0.000 1.392 203 S CA 1.248 59.362 58.200 -0.143 0.000 2.418 203 S CB -0.484 62.716 63.200 0.000 0.000 0.325 203 S HN 1.039 nan 8.310 nan 0.000 0.348 204 N N 0.843 119.525 118.700 -0.030 0.000 2.300 204 N HA -0.390 4.353 4.740 0.004 0.000 0.235 204 N C 0.262 175.759 175.510 -0.022 0.000 1.305 204 N CA 1.189 54.236 53.050 -0.005 0.000 0.781 204 N CB -1.472 37.038 38.487 0.037 0.000 1.217 204 N HN 0.684 nan 8.380 nan 0.000 0.603 205 N N -0.927 117.731 118.700 -0.071 0.000 2.828 205 N HA -0.184 4.559 4.740 0.004 0.000 0.248 205 N C -0.901 174.528 175.510 -0.135 0.000 1.044 205 N CA 1.432 54.414 53.050 -0.114 0.000 0.851 205 N CB -0.670 37.781 38.487 -0.060 0.000 1.136 205 N HN 0.613 nan 8.380 nan 0.000 0.572 206 R N -1.019 119.419 120.500 -0.103 0.000 2.643 206 R HA 0.433 4.775 4.340 0.004 0.000 0.272 206 R C -0.478 175.680 176.300 -0.237 0.000 0.995 206 R CA -0.535 55.494 56.100 -0.119 0.000 1.032 206 R CB 0.621 30.832 30.300 -0.148 0.000 1.126 206 R HN 0.099 nan 8.270 nan 0.000 0.505 207 W N 1.325 122.497 121.300 -0.212 0.000 2.390 207 W HA 0.309 4.971 4.660 0.004 0.000 0.312 207 W C -0.551 175.668 176.519 -0.501 0.000 1.123 207 W CA -0.049 57.145 57.345 -0.251 0.000 1.202 207 W CB 0.625 29.890 29.460 -0.325 0.000 1.251 207 W HN 0.392 nan 8.180 nan 0.000 0.511 208 Y N 1.314 121.595 120.300 -0.032 0.000 2.429 208 Y HA 0.227 4.779 4.550 0.004 0.000 0.342 208 Y C 0.179 176.063 175.900 -0.027 0.000 1.004 208 Y CA -1.270 56.793 58.100 -0.061 0.000 1.075 208 Y CB 1.878 40.313 38.460 -0.041 0.000 1.214 208 Y HN 0.293 nan 8.280 nan 0.000 0.455 209 Q N 3.476 123.337 119.800 0.100 0.000 2.349 209 Q HA 0.206 4.549 4.340 0.004 0.000 0.254 209 Q C -0.086 176.055 176.000 0.235 0.000 0.980 209 Q CA -0.405 55.480 55.803 0.137 0.000 0.924 209 Q CB 0.654 29.434 28.738 0.071 0.000 1.209 209 Q HN 0.778 nan 8.270 nan 0.000 0.445 210 M N 1.993 121.771 119.600 0.297 0.000 2.486 210 M HA 0.284 4.766 4.480 0.004 0.000 0.264 210 M C 0.735 177.254 176.300 0.366 0.000 1.125 210 M CA 0.561 56.008 55.300 0.246 0.000 1.144 210 M CB 0.150 32.825 32.600 0.124 0.000 1.353 210 M HN 0.569 nan 8.290 nan 0.000 0.466 211 G N 0.312 109.400 108.800 0.481 0.000 2.694 211 G HA2 0.738 4.701 3.960 0.004 0.000 0.290 211 G HA3 0.738 4.701 3.960 0.004 0.000 0.290 211 G C -1.446 173.668 174.900 0.357 0.000 1.386 211 G CA -0.575 44.774 45.100 0.416 0.000 0.872 211 G HN 0.129 nan 8.290 nan 0.000 0.475 212 I N 0.674 121.421 120.570 0.295 0.000 2.436 212 I HA 0.249 4.422 4.170 0.004 0.000 0.289 212 I C 0.082 176.360 176.117 0.269 0.000 1.010 212 I CA -1.051 60.417 61.300 0.279 0.000 1.098 212 I CB 2.303 40.424 38.000 0.202 0.000 1.266 212 I HN 0.135 nan 8.210 nan 0.000 0.434 213 V N 5.106 125.192 119.914 0.286 0.000 2.539 213 V HA -0.077 4.045 4.120 0.004 0.000 0.300 213 V C 0.887 177.002 176.094 0.035 0.000 1.019 213 V CA 0.892 63.226 62.300 0.056 0.000 1.160 213 V CB 0.652 32.553 31.823 0.130 0.000 0.901 213 V HN 0.993 nan 8.190 nan 0.000 0.481 214 S N 5.141 120.793 115.700 -0.080 0.000 3.142 214 S HA 0.358 4.830 4.470 0.004 0.000 0.223 214 S C -0.042 174.742 174.600 0.307 0.000 0.939 214 S CA 0.047 58.379 58.200 0.220 0.000 0.826 214 S CB 0.545 63.907 63.200 0.269 0.000 0.823 214 S HN 0.883 nan 8.310 nan 0.000 0.612 215 W N 0.076 121.352 121.300 -0.041 0.000 2.988 215 W HA 0.669 5.331 4.660 0.003 0.000 0.355 215 W C -0.500 176.023 176.519 0.008 0.000 1.233 215 W CA -0.543 56.776 57.345 -0.044 0.000 1.176 215 W CB 0.374 29.777 29.460 -0.093 0.000 1.477 215 W HN 0.539 nan 8.180 nan 0.000 0.582 216 G N 0.152 109.131 108.800 0.300 0.000 2.550 216 G HA2 0.509 4.472 3.960 0.004 0.000 0.293 216 G HA3 0.509 4.472 3.960 0.004 0.000 0.293 216 G C -1.953 173.139 174.900 0.320 0.000 1.402 216 G CA -0.838 44.356 45.100 0.156 0.000 0.784 216 G HN 0.500 nan 8.290 nan 0.000 0.482 220 c N 0.639 119.260 118.600 0.035 0.000 3.370 220 c HA 0.830 5.403 4.570 0.004 0.000 0.190 220 c C 0.115 174.216 174.090 0.019 0.000 1.647 220 c CA -0.586 55.761 56.329 0.030 0.000 1.277 220 c CB -1.237 41.297 42.510 0.040 0.000 2.037 220 c HN 0.629 nan 8.230 nan 0.000 0.537 221 R N 0.272 120.751 120.500 -0.035 0.000 3.329 221 R HA 0.161 4.504 4.340 0.004 0.000 0.251 221 R C -2.043 174.208 176.300 -0.081 0.000 1.023 221 R CA -0.712 55.365 56.100 -0.039 0.000 1.009 221 R CB 0.716 31.000 30.300 -0.026 0.000 1.250 221 R HN 0.224 nan 8.270 nan 0.000 0.518 222 D N 0.934 121.302 120.400 -0.054 0.000 2.487 222 D HA 0.177 4.819 4.640 0.004 0.000 0.243 222 D C 1.341 177.585 176.300 -0.093 0.000 1.154 222 D CA 2.193 56.156 54.000 -0.062 0.000 0.876 222 D CB 0.911 41.700 40.800 -0.020 0.000 1.161 222 D HN 0.779 nan 8.370 nan 0.000 0.478 223 G N 1.728 110.432 108.800 -0.161 0.000 2.162 223 G HA2 -0.253 3.709 3.960 0.004 0.000 0.260 223 G HA3 -0.253 3.709 3.960 0.004 0.000 0.260 223 G C 0.306 175.037 174.900 -0.281 0.000 0.976 223 G CA 0.180 45.195 45.100 -0.142 0.000 0.655 223 G HN 0.408 nan 8.290 nan 0.000 0.533 224 K N -0.618 119.493 120.400 -0.482 0.000 2.221 224 K HA 0.793 5.115 4.320 0.004 0.000 0.243 224 K C -0.781 175.298 176.600 -0.868 0.000 0.968 224 K CA -0.750 55.296 56.287 -0.401 0.000 0.846 224 K CB 1.531 33.960 32.500 -0.119 0.000 1.141 224 K HN 0.199 nan 8.250 nan 0.000 0.434 225 Y N -1.433 118.868 120.300 0.001 0.000 2.553 225 Y HA 0.442 4.994 4.550 0.003 0.000 0.347 225 Y C 0.799 176.565 175.900 -0.224 0.000 1.019 225 Y CA -1.155 56.865 58.100 -0.134 0.000 1.032 225 Y CB 1.964 40.261 38.460 -0.271 0.000 1.284 225 Y HN 0.689 nan 8.280 nan 0.000 0.466 226 G N 1.246 109.987 108.800 -0.097 0.000 2.432 226 G HA2 0.444 4.406 3.960 0.004 0.000 0.257 226 G HA3 0.444 4.406 3.960 0.004 0.000 0.257 226 G C -1.429 173.088 174.900 -0.638 0.000 1.238 226 G CA -0.116 44.815 45.100 -0.282 0.000 0.838 226 G HN 0.342 nan 8.290 nan 0.000 0.547 227 F N 0.328 119.708 119.950 -0.950 0.000 2.469 227 F HA 0.553 5.082 4.527 0.003 0.000 0.332 227 F C -0.450 174.718 175.800 -1.054 0.000 1.103 227 F CA -0.391 57.007 58.000 -1.003 0.000 0.979 227 F CB 2.151 40.187 39.000 -1.607 0.000 1.137 227 F HN 0.337 nan 8.300 nan 0.000 0.463 228 Y N 0.174 120.140 120.300 -0.556 0.000 2.442 228 Y HA 0.367 4.919 4.550 0.004 0.000 0.344 228 Y C 0.115 175.764 175.900 -0.417 0.000 0.976 228 Y CA -1.283 56.450 58.100 -0.611 0.000 1.040 228 Y CB 1.903 39.601 38.460 -1.269 0.000 1.228 228 Y HN 0.407 nan 8.280 nan 0.000 0.451 229 T N 3.002 117.568 114.554 0.019 0.000 2.853 229 T HA -0.055 4.298 4.350 0.004 0.000 0.298 229 T C -0.171 174.663 174.700 0.224 0.000 0.978 229 T CA 0.005 62.187 62.100 0.138 0.000 1.152 229 T CB -0.242 68.721 68.868 0.158 0.000 0.914 229 T HN 0.449 nan 8.240 nan 0.000 0.539 230 H N 4.636 123.836 119.070 0.216 0.000 3.157 230 H HA 0.156 4.714 4.556 0.004 0.000 0.260 230 H C 0.960 176.449 175.328 0.268 0.000 1.232 230 H CA -0.575 55.689 56.048 0.361 0.000 1.488 230 H CB -0.071 29.885 29.762 0.323 0.000 1.548 230 H HN 0.388 nan 8.280 nan 0.000 0.487 231 V N 5.998 126.182 119.914 0.451 0.000 2.343 231 V HA -0.272 3.850 4.120 0.004 0.000 0.247 231 V C 2.207 178.516 176.094 0.359 0.000 1.051 231 V CA 1.861 64.373 62.300 0.353 0.000 1.036 231 V CB -0.900 31.103 31.823 0.300 0.000 0.654 231 V HN 0.619 nan 8.190 nan 0.000 0.451 232 F N 1.266 121.427 119.950 0.352 0.000 2.171 232 F HA -0.145 4.384 4.527 0.004 0.000 0.300 232 F C 2.574 178.484 175.800 0.182 0.000 1.090 232 F CA 1.586 59.738 58.000 0.253 0.000 1.293 232 F CB -0.283 38.851 39.000 0.223 0.000 1.013 232 F HN -0.044 nan 8.300 nan 0.000 0.486 233 R N 0.162 120.716 120.500 0.090 0.000 2.159 233 R HA -0.095 4.248 4.340 0.004 0.000 0.237 233 R C 1.594 177.810 176.300 -0.140 0.000 1.131 233 R CA 1.262 57.248 56.100 -0.191 0.000 0.982 233 R CB -0.507 29.597 30.300 -0.326 0.000 0.868 233 R HN 0.379 nan 8.270 nan 0.000 0.453 234 L N 0.117 121.331 121.223 -0.015 0.000 2.769 234 L HA 0.136 4.478 4.340 0.004 0.000 0.240 234 L C 2.014 178.971 176.870 0.145 0.000 1.163 234 L CA -0.034 54.858 54.840 0.086 0.000 0.962 234 L CB 0.147 42.275 42.059 0.115 0.000 1.258 234 L HN -0.006 nan 8.230 nan 0.000 0.513 235 K N 0.787 121.155 120.400 -0.054 0.000 2.155 235 K HA -0.112 4.211 4.320 0.004 0.000 0.203 235 K C 1.805 178.367 176.600 -0.063 0.000 1.052 235 K CA 0.965 57.213 56.287 -0.065 0.000 0.948 235 K CB 0.264 32.646 32.500 -0.196 0.000 0.728 235 K HN 0.225 nan 8.250 nan 0.000 0.448 236 K N -0.481 119.872 120.400 -0.079 0.000 2.097 236 K HA -0.203 4.119 4.320 0.004 0.000 0.206 236 K C 1.778 178.386 176.600 0.014 0.000 1.049 236 K CA 1.690 57.953 56.287 -0.041 0.000 0.933 236 K CB -0.215 32.265 32.500 -0.034 0.000 0.717 236 K HN 0.314 nan 8.250 nan 0.000 0.442 237 W N 1.720 122.976 121.300 -0.073 0.000 2.407 237 W HA -0.081 4.582 4.660 0.005 0.000 0.305 237 W C 1.530 177.964 176.519 -0.141 0.000 1.196 237 W CA 0.994 58.276 57.345 -0.106 0.000 1.311 237 W CB -0.259 29.181 29.460 -0.034 0.000 1.135 237 W HN -0.123 nan 8.180 nan 0.000 0.514 238 I N 1.362 121.861 120.570 -0.119 0.000 2.145 238 I HA -0.427 3.745 4.170 0.004 0.000 0.244 238 I C 2.562 178.389 176.117 -0.484 0.000 1.075 238 I CA 2.402 63.454 61.300 -0.414 0.000 1.332 238 I CB -0.924 37.020 38.000 -0.094 0.000 1.033 238 I HN 0.220 nan 8.210 nan 0.000 0.410 239 Q N 1.044 120.670 119.800 -0.291 0.000 2.488 239 Q HA -0.164 4.178 4.340 0.004 0.000 0.211 239 Q C 1.928 177.758 176.000 -0.282 0.000 0.967 239 Q CA 1.097 56.747 55.803 -0.255 0.000 0.926 239 Q CB -0.162 28.490 28.738 -0.144 0.000 0.992 239 Q HN 0.456 nan 8.270 nan 0.000 0.506 240 K N 0.404 120.580 120.400 -0.374 0.000 2.168 240 K HA 0.012 4.335 4.320 0.004 0.000 0.201 240 K C 1.714 178.035 176.600 -0.464 0.000 1.049 240 K CA 0.745 56.814 56.287 -0.363 0.000 0.974 240 K CB 0.266 32.573 32.500 -0.320 0.000 0.792 240 K HN 0.158 nan 8.250 nan 0.000 0.463 241 V N 2.643 122.117 119.914 -0.733 0.000 2.270 241 V HA -0.269 3.853 4.120 0.004 0.000 0.245 241 V C 2.463 178.325 176.094 -0.387 0.000 1.043 241 V CA 1.509 63.424 62.300 -0.643 0.000 1.014 241 V CB -0.348 30.887 31.823 -0.980 0.000 0.645 241 V HN 0.296 nan 8.190 nan 0.000 0.447 242 I N 0.459 120.648 120.570 -0.635 0.000 2.091 242 I HA -0.283 3.890 4.170 0.004 0.000 0.239 242 I C 2.135 178.148 176.117 -0.173 0.000 1.061 242 I CA 2.036 62.973 61.300 -0.605 0.000 1.317 242 I CB -1.213 36.347 38.000 -0.732 0.000 1.031 242 I HN 0.330 nan 8.210 nan 0.000 0.401 243 D N 0.052 120.336 120.400 -0.193 0.000 2.403 243 D HA -0.169 4.473 4.640 0.004 0.000 0.227 243 D C 2.076 178.328 176.300 -0.080 0.000 0.995 243 D CA 0.862 54.800 54.000 -0.103 0.000 0.928 243 D CB -0.027 40.702 40.800 -0.118 0.000 0.887 243 D HN 0.530 nan 8.370 nan 0.000 0.529 244 Q N -1.918 117.827 119.800 -0.092 0.000 2.288 244 Q HA 0.164 4.506 4.340 0.004 0.000 0.256 244 Q C 0.845 176.752 176.000 -0.156 0.000 0.835 244 Q CA -0.063 55.647 55.803 -0.157 0.000 0.958 244 Q CB 0.752 29.335 28.738 -0.258 0.000 1.125 244 Q HN 0.179 nan 8.270 nan 0.000 0.513 245 F N -0.425 119.603 119.950 0.132 0.000 2.706 245 F HA 0.366 4.896 4.527 0.004 0.000 0.313 245 F C 1.026 177.018 175.800 0.321 0.000 1.096 245 F CA -0.488 57.652 58.000 0.233 0.000 1.219 245 F CB 1.348 40.547 39.000 0.332 0.000 1.051 245 F HN 0.034 nan 8.300 nan 0.000 0.568 246 G N 0.000 109.113 108.800 0.522 0.000 5.446 246 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 246 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 246 G CA 0.000 45.482 45.100 0.637 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925