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 3l3t_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 0.000 176.081 176.117 -0.060 0.000 1.063 16 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 16 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 17 V N 3.790 123.684 119.914 -0.032 0.000 2.435 17 V HA 0.716 4.835 4.120 -0.001 0.000 0.290 17 V C 1.148 177.244 176.094 0.004 0.000 1.030 17 V CA 0.355 62.643 62.300 -0.020 0.000 0.881 17 V CB 1.367 33.183 31.823 -0.012 0.000 0.983 17 V HN 1.137 nan 8.190 nan 0.000 0.445 18 G N 3.395 112.197 108.800 0.003 0.000 2.198 18 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.260 18 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.260 18 G C 0.463 175.382 174.900 0.033 0.000 1.025 18 G CA 0.351 45.456 45.100 0.009 0.000 0.769 18 G HN 1.310 nan 8.290 nan 0.000 0.507 19 G N -0.725 108.089 108.800 0.023 0.000 2.782 19 G HA2 0.900 4.860 3.960 -0.001 0.000 0.201 19 G HA3 0.900 4.860 3.960 -0.001 0.000 0.201 19 G C -0.366 174.608 174.900 0.124 0.000 1.374 19 G CA -0.352 44.769 45.100 0.035 0.000 1.039 19 G HN 1.328 nan 8.290 nan 0.000 0.576 20 Y N -3.144 117.141 120.300 -0.025 0.000 2.625 20 Y HA 0.669 5.218 4.550 -0.001 0.000 0.338 20 Y C -0.253 175.628 175.900 -0.031 0.000 1.123 20 Y CA -1.416 56.671 58.100 -0.022 0.000 1.046 20 Y CB 0.538 38.991 38.460 -0.012 0.000 1.299 20 Y HN 0.418 nan 8.280 nan 0.000 0.464 21 T N 2.434 117.058 114.554 0.117 0.000 2.834 21 T HA 0.214 4.563 4.350 -0.001 0.000 0.298 21 T C -0.023 174.747 174.700 0.117 0.000 0.966 21 T CA -0.218 61.909 62.100 0.046 0.000 1.141 21 T CB -0.390 68.537 68.868 0.098 0.000 0.905 21 T HN 0.771 nan 8.240 nan 0.000 0.535 22 c N 3.980 122.582 118.600 0.003 0.000 2.689 22 c HA 0.142 4.711 4.570 -0.001 0.000 0.409 22 c C 0.976 175.150 174.090 0.140 0.000 1.293 22 c CA -0.890 55.469 56.329 0.050 0.000 2.136 22 c CB -0.661 41.817 42.510 -0.053 0.000 2.719 22 c HN 0.742 nan 8.230 nan 0.000 0.644 23 E N 0.902 121.157 120.200 0.091 0.000 2.465 23 E HA 0.097 4.447 4.350 -0.001 0.000 0.260 23 E C 0.075 176.627 176.600 -0.080 0.000 0.980 23 E CA 0.223 56.628 56.400 0.009 0.000 0.927 23 E CB 0.095 29.803 29.700 0.014 0.000 0.934 23 E HN 0.582 nan 8.360 nan 0.000 0.459 24 E N 3.153 123.190 120.200 -0.272 0.000 2.558 24 E HA -0.150 4.199 4.350 -0.001 0.000 0.255 24 E C -0.305 176.183 176.600 -0.187 0.000 0.968 24 E CA 0.177 56.270 56.400 -0.512 0.000 0.939 24 E CB 0.005 29.382 29.700 -0.538 0.000 0.921 24 E HN 0.406 nan 8.360 nan 0.000 0.477 25 N N 2.251 120.904 118.700 -0.078 0.000 2.714 25 N HA -0.235 4.505 4.740 -0.001 0.000 0.250 25 N C 0.442 175.923 175.510 -0.047 0.000 1.117 25 N CA 1.127 54.159 53.050 -0.029 0.000 0.719 25 N CB -1.427 37.044 38.487 -0.028 0.000 1.081 25 N HN 0.396 nan 8.380 nan 0.000 0.557 26 S N -0.782 114.885 115.700 -0.055 0.000 2.501 26 S HA 0.139 4.609 4.470 -0.001 0.000 0.220 26 S C 0.546 175.086 174.600 -0.101 0.000 0.997 26 S CA 0.081 58.251 58.200 -0.050 0.000 0.919 26 S CB 0.288 63.473 63.200 -0.024 0.000 0.778 26 S HN 0.239 nan 8.310 nan 0.000 0.523 27 L N 2.961 124.062 121.223 -0.204 0.000 2.599 27 L HA 0.462 4.801 4.340 -0.001 0.000 0.241 27 L C -1.832 174.719 176.870 -0.531 0.000 1.207 27 L CA -1.646 52.886 54.840 -0.514 0.000 0.987 27 L CB 1.474 43.162 42.059 -0.619 0.000 1.318 27 L HN 0.035 nan 8.230 nan 0.000 0.458 28 P HA -0.191 nan 4.420 nan 0.000 0.228 28 P C 0.820 178.086 177.300 -0.057 0.000 1.151 28 P CA 1.202 64.238 63.100 -0.107 0.000 0.770 28 P CB -0.054 31.644 31.700 -0.004 0.000 0.786 29 Y N -1.273 119.047 120.300 0.033 0.000 2.500 29 Y HA 0.364 4.914 4.550 -0.001 0.000 0.270 29 Y C 1.167 177.093 175.900 0.044 0.000 1.134 29 Y CA -1.046 57.075 58.100 0.036 0.000 1.293 29 Y CB -1.319 37.160 38.460 0.033 0.000 1.063 29 Y HN -0.167 nan 8.280 nan 0.000 0.534 30 Q N 2.884 122.556 119.800 -0.212 0.000 2.286 30 Q HA 0.425 4.764 4.340 -0.001 0.000 0.267 30 Q C -0.372 175.685 176.000 0.094 0.000 1.028 30 Q CA -0.350 55.436 55.803 -0.029 0.000 0.901 30 Q CB 0.978 29.610 28.738 -0.177 0.000 1.183 30 Q HN 0.369 nan 8.270 nan 0.000 0.392 31 V N 1.010 121.003 119.914 0.132 0.000 3.158 31 V HA 0.956 5.075 4.120 -0.001 0.000 0.315 31 V C -0.624 175.517 176.094 0.078 0.000 1.148 31 V CA -0.404 61.945 62.300 0.082 0.000 1.042 31 V CB 1.931 33.763 31.823 0.015 0.000 1.101 31 V HN 0.876 nan 8.190 nan 0.000 0.448 32 S N 0.901 116.537 115.700 -0.107 0.000 2.548 32 S HA 0.773 5.243 4.470 -0.001 0.000 0.286 32 S C -0.918 173.415 174.600 -0.444 0.000 1.098 32 S CA -0.853 57.132 58.200 -0.358 0.000 0.930 32 S CB 1.468 64.298 63.200 -0.617 0.000 1.070 32 S HN 0.887 nan 8.310 nan 0.000 0.480 33 L N 2.951 123.790 121.223 -0.640 0.000 2.307 33 L HA 0.590 4.930 4.340 -0.001 0.000 0.282 33 L C 0.240 176.776 176.870 -0.555 0.000 1.051 33 L CA -0.683 53.807 54.840 -0.583 0.000 0.804 33 L CB 0.857 42.459 42.059 -0.761 0.000 1.197 33 L HN 0.746 nan 8.230 nan 0.000 0.431 38 G N 1.449 110.270 108.800 0.035 0.000 2.879 38 G HA2 0.241 4.200 3.960 -0.001 0.000 0.200 38 G HA3 0.241 4.200 3.960 -0.001 0.000 0.200 38 G C 0.488 175.407 174.900 0.031 0.000 1.437 38 G CA 1.541 46.654 45.100 0.021 0.000 0.835 38 G HN 1.792 nan 8.290 nan 0.000 0.640 39 S N -2.104 113.624 115.700 0.047 0.000 2.774 39 S HA -0.169 4.301 4.470 -0.001 0.000 0.857 39 S C -0.408 174.284 174.600 0.154 0.000 0.840 39 S CA 0.230 58.474 58.200 0.073 0.000 1.521 39 S CB -1.518 61.710 63.200 0.046 0.000 1.094 39 S HN 1.072 nan 8.310 nan 0.000 0.241 40 H N 5.423 124.488 119.070 -0.008 0.000 2.886 40 H HA 0.452 5.008 4.556 -0.001 0.000 0.329 40 H C 0.851 176.223 175.328 0.073 0.000 1.044 40 H CA 0.894 56.912 56.048 -0.050 0.000 1.456 40 H CB 0.182 29.827 29.762 -0.194 0.000 1.464 40 H HN 0.817 nan 8.280 nan 0.000 0.573 41 F N 1.527 121.580 119.950 0.171 0.000 2.912 41 F HA 0.379 4.905 4.527 -0.001 0.000 0.357 41 F C -0.583 175.321 175.800 0.172 0.000 1.003 41 F CA -0.693 57.409 58.000 0.170 0.000 1.132 41 F CB 0.216 39.242 39.000 0.043 0.000 1.055 41 F HN 0.364 nan 8.300 nan 0.000 0.572 42 c N 0.684 118.889 118.600 -0.659 0.000 3.318 42 c HA 0.847 5.417 4.570 -0.001 0.000 0.322 42 c C 0.655 174.538 174.090 -0.346 0.000 1.398 42 c CA -0.375 55.706 56.329 -0.414 0.000 1.339 42 c CB 1.207 43.338 42.510 -0.632 0.000 1.668 42 c HN 0.690 nan 8.230 nan 0.000 0.462 43 G N -0.365 108.394 108.800 -0.068 0.000 2.705 43 G HA2 0.846 4.806 3.960 -0.001 0.000 0.299 43 G HA3 0.846 4.806 3.960 -0.001 0.000 0.299 43 G C -0.450 174.429 174.900 -0.034 0.000 1.315 43 G CA 0.076 45.188 45.100 0.019 0.000 1.045 43 G HN 1.422 nan 8.290 nan 0.000 0.517 44 G N -1.806 107.016 108.800 0.037 0.000 2.506 44 G HA2 0.508 4.467 3.960 -0.001 0.000 0.292 44 G HA3 0.508 4.467 3.960 -0.001 0.000 0.292 44 G C -1.412 173.551 174.900 0.105 0.000 1.425 44 G CA -0.303 44.822 45.100 0.041 0.000 0.788 44 G HN 0.843 nan 8.290 nan 0.000 0.490 45 S N -0.587 115.183 115.700 0.117 0.000 2.502 45 S HA 0.533 5.002 4.470 -0.001 0.000 0.304 45 S C -0.704 173.981 174.600 0.141 0.000 1.097 45 S CA -0.490 57.810 58.200 0.168 0.000 1.045 45 S CB 1.649 64.934 63.200 0.141 0.000 1.019 45 S HN 0.689 nan 8.310 nan 0.000 0.481 46 L N 4.921 126.242 121.223 0.164 0.000 2.315 46 L HA 0.430 4.769 4.340 -0.001 0.000 0.283 46 L C 0.587 177.531 176.870 0.123 0.000 1.089 46 L CA 0.271 55.191 54.840 0.133 0.000 0.833 46 L CB 0.136 42.267 42.059 0.121 0.000 1.170 46 L HN 0.813 nan 8.230 nan 0.000 0.442 47 I N 0.852 121.494 120.570 0.120 0.000 4.035 47 I HA 0.366 4.536 4.170 -0.001 0.000 0.321 47 I C 0.510 176.684 176.117 0.095 0.000 1.289 47 I CA 0.215 61.569 61.300 0.090 0.000 1.236 47 I CB 0.189 38.234 38.000 0.075 0.000 1.076 47 I HN 0.578 nan 8.210 nan 0.000 0.418 48 S N 0.382 116.165 115.700 0.139 0.000 2.688 48 S HA 0.288 4.757 4.470 -0.001 0.000 0.275 48 S C 0.518 175.191 174.600 0.122 0.000 1.175 48 S CA -0.158 58.122 58.200 0.133 0.000 0.818 48 S CB 1.214 64.517 63.200 0.172 0.000 1.157 48 S HN 0.378 nan 8.310 nan 0.000 0.482 49 E N 0.034 120.291 120.200 0.095 0.000 2.333 49 E HA -0.153 4.196 4.350 -0.001 0.000 0.198 49 E C 1.293 177.910 176.600 0.029 0.000 1.007 49 E CA 1.172 57.605 56.400 0.056 0.000 0.845 49 E CB -0.311 29.414 29.700 0.042 0.000 0.766 49 E HN 0.672 nan 8.360 nan 0.000 0.507 50 Q N -1.111 118.721 119.800 0.053 0.000 2.245 50 Q HA 0.148 4.487 4.340 -0.001 0.000 0.236 50 Q C -0.737 175.094 176.000 -0.282 0.000 0.842 50 Q CA -0.147 55.589 55.803 -0.112 0.000 0.945 50 Q CB 0.701 29.352 28.738 -0.145 0.000 1.122 50 Q HN 0.202 nan 8.270 nan 0.000 0.506 51 W N 0.429 121.723 121.300 -0.011 0.000 2.702 51 W HA 0.528 5.188 4.660 -0.001 0.000 0.331 51 W C -0.787 175.731 176.519 -0.002 0.000 1.049 51 W CA -0.591 56.745 57.345 -0.015 0.000 1.230 51 W CB 1.469 30.910 29.460 -0.031 0.000 1.408 51 W HN -0.354 nan 8.180 nan 0.000 0.492 52 V N 3.778 123.825 119.914 0.223 0.000 2.555 52 V HA 0.498 4.618 4.120 -0.001 0.000 0.302 52 V C -0.462 175.734 176.094 0.170 0.000 1.038 52 V CA -1.115 61.273 62.300 0.147 0.000 0.887 52 V CB 1.713 33.573 31.823 0.062 0.000 0.991 52 V HN 0.276 nan 8.190 nan 0.000 0.434 53 V N 3.726 123.723 119.914 0.139 0.000 2.472 53 V HA 0.736 4.855 4.120 -0.001 0.000 0.290 53 V C 0.238 176.384 176.094 0.087 0.000 1.037 53 V CA 0.242 62.620 62.300 0.129 0.000 0.908 53 V CB 1.561 33.460 31.823 0.125 0.000 0.985 53 V HN 0.985 nan 8.190 nan 0.000 0.454 54 S N 2.751 118.490 115.700 0.066 0.000 2.973 54 S HA 0.879 5.348 4.470 -0.001 0.000 0.317 54 S C -0.739 173.842 174.600 -0.032 0.000 1.196 54 S CA 0.118 58.323 58.200 0.008 0.000 0.894 54 S CB 1.641 64.823 63.200 -0.029 0.000 1.292 54 S HN 1.113 nan 8.310 nan 0.000 0.614 55 A N 0.461 123.208 122.820 -0.121 0.000 2.312 55 A HA 0.791 5.110 4.320 -0.001 0.000 0.328 55 A C 1.106 178.515 177.584 -0.293 0.000 1.158 55 A CA 0.112 52.017 52.037 -0.220 0.000 0.821 55 A CB 0.630 19.423 19.000 -0.344 0.000 1.170 55 A HN 1.352 nan 8.150 nan 0.000 0.490 56 A N 0.891 123.481 122.820 -0.382 0.000 1.933 56 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 56 A C 1.736 179.073 177.584 -0.411 0.000 1.175 56 A CA 1.814 53.514 52.037 -0.561 0.000 0.628 56 A CB -1.042 17.149 19.000 -1.347 0.000 0.814 56 A HN 1.080 nan 8.150 nan 0.000 0.444 57 H N -2.156 116.771 119.070 -0.238 0.000 2.559 57 H HA -0.008 4.547 4.556 -0.001 0.000 0.273 57 H C 1.212 176.614 175.328 0.123 0.000 1.000 57 H CA 1.177 57.242 56.048 0.029 0.000 1.195 57 H CB -0.629 29.200 29.762 0.112 0.000 1.368 57 H HN 0.403 nan 8.280 nan 0.000 0.592 58 c N 1.217 119.717 118.600 -0.167 0.000 2.613 58 c HA 0.087 4.657 4.570 -0.001 0.000 0.273 58 c C 0.795 175.030 174.090 0.241 0.000 1.304 58 c CA -0.729 55.675 56.329 0.125 0.000 1.702 58 c CB -2.423 40.080 42.510 -0.013 0.000 1.792 58 c HN 0.527 nan 8.230 nan 0.000 0.588 59 Y N 3.037 123.369 120.300 0.053 0.000 2.610 59 Y HA 0.262 4.811 4.550 -0.001 0.000 0.332 59 Y C 0.465 176.397 175.900 0.054 0.000 1.201 59 Y CA 0.990 59.124 58.100 0.056 0.000 1.465 59 Y CB 0.166 38.641 38.460 0.025 0.000 1.283 59 Y HN 0.275 nan 8.280 nan 0.000 0.563 60 K N 1.994 121.885 120.400 -0.849 0.000 2.522 60 K HA 0.193 4.513 4.320 -0.001 0.000 0.275 60 K C 0.488 176.522 176.600 -0.944 0.000 1.006 60 K CA -0.167 55.708 56.287 -0.686 0.000 0.890 60 K CB 1.905 34.188 32.500 -0.361 0.000 1.475 60 K HN 0.591 nan 8.250 nan 0.000 0.441 61 T N -1.583 112.709 114.554 -0.436 0.000 3.043 61 T HA 0.110 4.459 4.350 -0.001 0.000 0.263 61 T C 0.507 175.112 174.700 -0.158 0.000 1.094 61 T CA 0.499 62.460 62.100 -0.230 0.000 1.127 61 T CB 0.068 68.913 68.868 -0.039 0.000 0.905 61 T HN 0.340 nan 8.240 nan 0.000 0.490 62 R N 0.310 120.716 120.500 -0.156 0.000 2.473 62 R HA 0.695 5.034 4.340 -0.001 0.000 0.303 62 R C -1.412 174.842 176.300 -0.076 0.000 1.002 62 R CA -0.355 55.689 56.100 -0.094 0.000 0.884 62 R CB 1.602 31.860 30.300 -0.070 0.000 1.173 62 R HN 0.342 nan 8.270 nan 0.000 0.464 63 I N 1.891 122.433 120.570 -0.047 0.000 2.569 63 I HA 0.267 4.437 4.170 -0.001 0.000 0.290 63 I C -0.690 175.427 176.117 0.001 0.000 1.088 63 I CA -0.805 60.499 61.300 0.008 0.000 1.047 63 I CB 2.450 40.461 38.000 0.017 0.000 1.237 63 I HN 0.445 nan 8.210 nan 0.000 0.421 64 Q N 5.443 125.257 119.800 0.023 0.000 2.271 64 Q HA 0.532 4.872 4.340 -0.001 0.000 0.258 64 Q C -1.600 174.391 176.000 -0.016 0.000 0.936 64 Q CA -0.612 55.201 55.803 0.017 0.000 0.909 64 Q CB 2.117 30.887 28.738 0.054 0.000 1.253 64 Q HN 0.505 nan 8.270 nan 0.000 0.440 65 V N 4.882 124.773 119.914 -0.038 0.000 2.439 65 V HA 0.454 4.574 4.120 -0.001 0.000 0.282 65 V C -0.081 175.950 176.094 -0.106 0.000 1.039 65 V CA -0.431 61.817 62.300 -0.086 0.000 0.913 65 V CB 1.373 33.148 31.823 -0.081 0.000 0.983 65 V HN 0.766 nan 8.190 nan 0.000 0.460 66 R N 4.273 124.665 120.500 -0.179 0.000 2.562 66 R HA 0.799 5.139 4.340 -0.001 0.000 0.298 66 R C -1.420 174.737 176.300 -0.239 0.000 0.961 66 R CA -0.628 55.292 56.100 -0.299 0.000 0.881 66 R CB 1.713 31.782 30.300 -0.385 0.000 1.159 66 R HN 0.493 nan 8.270 nan 0.000 0.450 70 E N -0.147 120.089 120.200 0.061 0.000 2.319 70 E HA 0.480 4.829 4.350 -0.001 0.000 0.268 70 E C 0.429 177.240 176.600 0.351 0.000 1.050 70 E CA -0.707 55.763 56.400 0.115 0.000 0.878 70 E CB 1.525 31.204 29.700 -0.034 0.000 1.066 70 E HN 0.290 nan 8.360 nan 0.000 0.406 71 H N 1.670 120.875 119.070 0.226 0.000 2.179 71 H HA 0.100 4.656 4.556 -0.001 0.000 0.246 71 H C -0.115 175.452 175.328 0.398 0.000 0.904 71 H CA -0.064 56.163 56.048 0.298 0.000 1.113 71 H CB 0.924 30.767 29.762 0.135 0.000 1.396 71 H HN 0.364 nan 8.280 nan 0.000 0.484 72 N N 2.196 121.018 118.700 0.203 0.000 2.426 72 N HA 0.070 4.810 4.740 -0.001 0.000 0.257 72 N C 1.196 176.710 175.510 0.006 0.000 1.002 72 N CA -0.157 52.959 53.050 0.111 0.000 0.942 72 N CB 0.981 39.540 38.487 0.120 0.000 1.112 72 N HN 0.544 nan 8.380 nan 0.000 0.499 73 I N 0.758 121.238 120.570 -0.149 0.000 3.111 73 I HA 0.067 4.237 4.170 -0.001 0.000 0.272 73 I C 0.858 176.893 176.117 -0.137 0.000 1.268 73 I CA 0.742 61.853 61.300 -0.316 0.000 1.467 73 I CB 0.099 37.689 38.000 -0.683 0.000 1.087 73 I HN 0.233 nan 8.210 nan 0.000 0.467 74 K N 0.983 121.346 120.400 -0.062 0.000 2.358 74 K HA 0.386 4.705 4.320 -0.001 0.000 0.197 74 K C -0.406 176.200 176.600 0.010 0.000 1.025 74 K CA -0.020 56.255 56.287 -0.020 0.000 1.104 74 K CB 1.196 33.691 32.500 -0.008 0.000 0.855 74 K HN 0.143 nan 8.250 nan 0.000 0.531 75 V N 1.822 121.749 119.914 0.023 0.000 2.709 75 V HA 0.243 4.363 4.120 -0.001 0.000 0.308 75 V C -0.440 175.689 176.094 0.058 0.000 1.062 75 V CA -0.883 61.442 62.300 0.043 0.000 0.901 75 V CB 2.371 34.226 31.823 0.054 0.000 1.003 75 V HN 0.133 nan 8.190 nan 0.000 0.425 76 L N 4.198 125.460 121.223 0.064 0.000 2.385 76 L HA 0.295 4.635 4.340 -0.001 0.000 0.281 76 L C 0.644 177.555 176.870 0.068 0.000 1.106 76 L CA 0.112 55.002 54.840 0.083 0.000 0.856 76 L CB 0.837 42.945 42.059 0.082 0.000 1.186 76 L HN 0.830 nan 8.230 nan 0.000 0.453 77 E N 1.538 121.779 120.200 0.069 0.000 2.501 77 E HA 0.198 4.548 4.350 -0.001 0.000 0.201 77 E C 1.340 177.970 176.600 0.050 0.000 1.016 77 E CA 0.458 56.894 56.400 0.060 0.000 0.920 77 E CB 0.774 30.517 29.700 0.071 0.000 1.023 77 E HN 0.862 nan 8.360 nan 0.000 0.474 78 G N 1.566 110.401 108.800 0.058 0.000 2.234 78 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.260 78 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.260 78 G C 1.043 175.967 174.900 0.040 0.000 0.987 78 G CA 0.516 45.647 45.100 0.052 0.000 0.625 78 G HN 0.275 nan 8.290 nan 0.000 0.532 79 N N 1.143 119.859 118.700 0.027 0.000 2.398 79 N HA 0.152 4.891 4.740 -0.001 0.000 0.188 79 N C 0.515 176.010 175.510 -0.024 0.000 1.122 79 N CA 0.684 53.739 53.050 0.008 0.000 0.866 79 N CB 0.183 38.676 38.487 0.011 0.000 0.970 79 N HN 0.669 nan 8.380 nan 0.000 0.462 80 E N 0.581 120.752 120.200 -0.049 0.000 2.343 80 E HA 0.213 4.562 4.350 -0.001 0.000 0.269 80 E C -0.175 176.301 176.600 -0.207 0.000 1.047 80 E CA 0.008 56.289 56.400 -0.199 0.000 0.874 80 E CB 1.019 30.490 29.700 -0.382 0.000 1.033 80 E HN 0.071 nan 8.360 nan 0.000 0.409 81 Q N 1.384 121.005 119.800 -0.297 0.000 2.309 81 Q HA 0.499 4.839 4.340 -0.001 0.000 0.264 81 Q C -1.105 174.661 176.000 -0.390 0.000 1.008 81 Q CA -0.614 55.069 55.803 -0.199 0.000 0.853 81 Q CB 1.432 30.116 28.738 -0.091 0.000 1.314 81 Q HN 0.432 nan 8.270 nan 0.000 0.448 82 F N 2.865 122.796 119.950 -0.032 0.000 2.403 82 F HA 0.530 5.057 4.527 -0.001 0.000 0.355 82 F C -0.277 175.497 175.800 -0.043 0.000 1.119 82 F CA -0.538 57.437 58.000 -0.042 0.000 1.007 82 F CB 0.961 39.937 39.000 -0.040 0.000 1.194 82 F HN 0.249 nan 8.300 nan 0.000 0.443 83 I N 3.028 123.647 120.570 0.082 0.000 2.533 83 I HA 0.286 4.455 4.170 -0.001 0.000 0.290 83 I C -0.641 175.477 176.117 0.002 0.000 1.056 83 I CA -1.019 60.297 61.300 0.027 0.000 1.057 83 I CB 1.772 39.761 38.000 -0.018 0.000 1.240 83 I HN 0.432 nan 8.210 nan 0.000 0.423 84 N N 3.666 122.361 118.700 -0.008 0.000 2.518 84 N HA 0.261 5.001 4.740 -0.001 0.000 0.266 84 N C -0.087 175.390 175.510 -0.055 0.000 1.196 84 N CA -0.124 52.911 53.050 -0.025 0.000 0.947 84 N CB 1.593 40.065 38.487 -0.026 0.000 1.098 84 N HN 0.714 nan 8.380 nan 0.000 0.450 85 A N 1.358 124.143 122.820 -0.058 0.000 2.444 85 A HA 0.420 4.740 4.320 -0.001 0.000 0.273 85 A C 1.054 178.588 177.584 -0.082 0.000 1.136 85 A CA -0.152 51.836 52.037 -0.082 0.000 0.799 85 A CB 0.017 18.977 19.000 -0.066 0.000 1.081 85 A HN 0.761 nan 8.150 nan 0.000 0.509 86 A N 3.173 125.924 122.820 -0.115 0.000 2.081 86 A HA 0.250 4.569 4.320 -0.001 0.000 0.214 86 A C 0.901 178.435 177.584 -0.083 0.000 1.158 86 A CA 0.833 52.812 52.037 -0.097 0.000 0.724 86 A CB 0.146 19.076 19.000 -0.116 0.000 0.826 86 A HN 0.698 nan 8.150 nan 0.000 0.463 87 K N -0.424 119.911 120.400 -0.109 0.000 2.501 87 K HA 0.659 4.979 4.320 -0.001 0.000 0.252 87 K C -1.790 174.813 176.600 0.004 0.000 0.934 87 K CA -0.294 55.967 56.287 -0.043 0.000 0.797 87 K CB 2.290 34.755 32.500 -0.059 0.000 1.270 87 K HN 0.161 nan 8.250 nan 0.000 0.431 88 I N 4.338 124.968 120.570 0.100 0.000 2.476 88 I HA 0.390 4.559 4.170 -0.001 0.000 0.281 88 I C -0.798 175.498 176.117 0.298 0.000 1.040 88 I CA -0.531 60.877 61.300 0.180 0.000 1.094 88 I CB 1.196 39.271 38.000 0.124 0.000 1.219 88 I HN 0.394 nan 8.210 nan 0.000 0.450 89 I N 5.952 126.692 120.570 0.285 0.000 2.420 89 I HA 0.426 4.595 4.170 -0.001 0.000 0.282 89 I C 0.111 176.417 176.117 0.315 0.000 1.019 89 I CA -0.570 60.902 61.300 0.286 0.000 1.130 89 I CB 1.224 39.400 38.000 0.293 0.000 1.262 89 I HN 0.496 nan 8.210 nan 0.000 0.454 90 R N 3.380 123.993 120.500 0.189 0.000 2.582 90 R HA 0.220 4.559 4.340 -0.001 0.000 0.271 90 R C 0.414 176.788 176.300 0.123 0.000 1.078 90 R CA -0.692 55.469 56.100 0.102 0.000 1.127 90 R CB 0.502 30.764 30.300 -0.063 0.000 1.038 90 R HN 0.499 nan 8.270 nan 0.000 0.500 91 H N 3.845 122.804 119.070 -0.185 0.000 3.094 91 H HA -0.025 4.530 4.556 -0.001 0.000 0.320 91 H C -1.595 173.607 175.328 -0.211 0.000 1.000 91 H CA -1.045 54.667 56.048 -0.560 0.000 1.413 91 H CB 1.154 30.417 29.762 -0.831 0.000 1.405 91 H HN 0.375 nan 8.280 nan 0.000 0.586 92 P HA -0.098 nan 4.420 nan 0.000 0.219 92 P C 0.476 177.755 177.300 -0.034 0.000 1.146 92 P CA 1.595 64.587 63.100 -0.180 0.000 0.808 92 P CB 0.226 31.808 31.700 -0.197 0.000 0.779 93 K N -2.266 118.207 120.400 0.123 0.000 2.387 93 K HA 0.056 4.375 4.320 -0.001 0.000 0.198 93 K C 0.339 177.045 176.600 0.177 0.000 1.022 93 K CA -0.539 55.862 56.287 0.190 0.000 1.128 93 K CB -0.303 32.337 32.500 0.233 0.000 0.853 93 K HN 0.079 nan 8.250 nan 0.000 0.523 94 Y N 2.289 122.629 120.300 0.067 0.000 2.805 94 Y HA -0.122 4.427 4.550 -0.001 0.000 0.337 94 Y C -0.329 175.556 175.900 -0.026 0.000 1.252 94 Y CA -0.123 57.967 58.100 -0.017 0.000 1.515 94 Y CB 0.192 38.634 38.460 -0.030 0.000 1.305 94 Y HN 0.025 nan 8.280 nan 0.000 0.600 95 N N 4.812 123.065 118.700 -0.745 0.000 2.491 95 N HA 0.247 4.987 4.740 -0.001 0.000 0.274 95 N C 0.303 175.298 175.510 -0.859 0.000 1.023 95 N CA -0.796 51.869 53.050 -0.642 0.000 0.902 95 N CB 0.680 38.993 38.487 -0.290 0.000 1.267 95 N HN 0.732 nan 8.380 nan 0.000 0.503 96 R N 1.955 121.994 120.500 -0.768 0.000 2.307 96 R HA 0.051 4.390 4.340 -0.001 0.000 0.199 96 R C -0.334 175.803 176.300 -0.271 0.000 1.000 96 R CA 0.733 56.542 56.100 -0.485 0.000 1.023 96 R CB 0.138 30.299 30.300 -0.232 0.000 0.908 96 R HN 0.484 nan 8.270 nan 0.000 0.473 97 D N 1.204 121.447 120.400 -0.263 0.000 2.269 97 D HA -0.067 4.572 4.640 -0.001 0.000 0.220 97 D C 1.731 177.894 176.300 -0.228 0.000 0.962 97 D CA 1.985 55.863 54.000 -0.203 0.000 0.884 97 D CB 0.104 40.811 40.800 -0.155 0.000 1.023 97 D HN 0.390 nan 8.370 nan 0.000 0.484 98 T N -1.391 113.027 114.554 -0.227 0.000 3.065 98 T HA 0.150 4.499 4.350 -0.001 0.000 0.252 98 T C 1.489 176.039 174.700 -0.250 0.000 1.099 98 T CA -0.054 61.916 62.100 -0.216 0.000 1.063 98 T CB 0.187 68.972 68.868 -0.138 0.000 0.948 98 T HN 0.170 nan 8.240 nan 0.000 0.506 99 L N -0.061 121.020 121.223 -0.236 0.000 4.696 99 L HA -0.163 4.177 4.340 -0.001 0.000 0.425 99 L C 0.024 176.921 176.870 0.045 0.000 1.115 99 L CA 0.473 55.252 54.840 -0.101 0.000 0.996 99 L CB -2.256 39.622 42.059 -0.302 0.000 2.077 99 L HN 0.377 nan 8.230 nan 0.000 0.792 100 D N 1.687 122.079 120.400 -0.014 0.000 2.443 100 D HA 0.078 4.718 4.640 -0.001 0.000 0.239 100 D C 1.028 177.386 176.300 0.097 0.000 1.136 100 D CA 0.734 54.761 54.000 0.045 0.000 0.879 100 D CB 0.319 41.119 40.800 -0.001 0.000 1.195 100 D HN 0.262 nan 8.370 nan 0.000 0.443 101 N N 2.040 120.785 118.700 0.074 0.000 2.740 101 N HA -0.241 4.499 4.740 -0.001 0.000 0.248 101 N C -0.918 174.546 175.510 -0.077 0.000 1.062 101 N CA 0.533 53.523 53.050 -0.100 0.000 0.704 101 N CB -1.098 37.236 38.487 -0.256 0.000 0.968 101 N HN 0.510 nan 8.380 nan 0.000 0.547 102 D N 1.280 121.703 120.400 0.038 0.000 2.508 102 D HA 0.446 5.086 4.640 -0.001 0.000 0.224 102 D C 0.052 176.247 176.300 -0.175 0.000 1.171 102 D CA 0.096 54.090 54.000 -0.011 0.000 1.006 102 D CB -0.196 40.718 40.800 0.189 0.000 1.073 102 D HN 0.490 nan 8.370 nan 0.000 0.513 103 I N 2.233 122.621 120.570 -0.302 0.000 2.841 103 I HA 0.405 4.574 4.170 -0.001 0.000 0.298 103 I C -1.908 174.140 176.117 -0.115 0.000 1.304 103 I CA -0.899 60.262 61.300 -0.232 0.000 1.019 103 I CB 1.819 39.598 38.000 -0.368 0.000 1.282 103 I HN 0.198 nan 8.210 nan 0.000 0.432 104 M N 7.414 127.039 119.600 0.042 0.000 2.421 104 M HA 0.534 5.013 4.480 -0.001 0.000 0.287 104 M C -2.258 174.194 176.300 0.253 0.000 1.183 104 M CA -0.616 54.786 55.300 0.170 0.000 0.916 104 M CB 2.268 34.914 32.600 0.078 0.000 1.701 104 M HN 0.498 nan 8.290 nan 0.000 0.470 105 L N 4.933 126.360 121.223 0.340 0.000 2.317 105 L HA 0.631 4.970 4.340 -0.001 0.000 0.281 105 L C -0.978 176.072 176.870 0.301 0.000 1.024 105 L CA -0.733 54.298 54.840 0.320 0.000 0.810 105 L CB 1.987 44.207 42.059 0.269 0.000 1.240 105 L HN 0.693 nan 8.230 nan 0.000 0.427 106 I N 3.173 123.887 120.570 0.239 0.000 2.465 106 I HA 0.304 4.474 4.170 -0.001 0.000 0.291 106 I C -0.309 175.700 176.117 -0.180 0.000 1.014 106 I CA -0.653 60.681 61.300 0.057 0.000 1.093 106 I CB 2.183 40.189 38.000 0.010 0.000 1.267 106 I HN 0.501 nan 8.210 nan 0.000 0.431 107 K N 7.489 127.589 120.400 -0.500 0.000 2.240 107 K HA 0.513 4.832 4.320 -0.001 0.000 0.271 107 K C -0.787 175.515 176.600 -0.496 0.000 1.018 107 K CA -0.598 55.107 56.287 -0.970 0.000 0.874 107 K CB 0.915 32.617 32.500 -1.329 0.000 1.098 107 K HN 0.541 nan 8.250 nan 0.000 0.458 108 L N 3.023 123.997 121.223 -0.414 0.000 2.461 108 L HA 0.021 4.361 4.340 -0.001 0.000 0.272 108 L C 1.663 178.408 176.870 -0.208 0.000 1.197 108 L CA -0.216 54.484 54.840 -0.233 0.000 0.836 108 L CB 1.018 42.977 42.059 -0.168 0.000 1.105 108 L HN 0.797 nan 8.230 nan 0.000 0.477 109 S N -0.472 115.148 115.700 -0.133 0.000 2.515 109 S HA 0.004 4.474 4.470 -0.001 0.000 0.231 109 S C 0.529 175.079 174.600 -0.084 0.000 0.987 109 S CA 0.196 58.333 58.200 -0.104 0.000 0.936 109 S CB -0.229 62.929 63.200 -0.070 0.000 0.766 109 S HN 0.757 nan 8.310 nan 0.000 0.528 110 S N -0.332 115.318 115.700 -0.082 0.000 2.537 110 S HA 0.625 5.094 4.470 -0.001 0.000 0.271 110 S C -3.556 171.007 174.600 -0.061 0.000 1.148 110 S CA -1.578 56.586 58.200 -0.060 0.000 0.868 110 S CB 0.976 64.155 63.200 -0.035 0.000 1.115 110 S HN -0.024 nan 8.310 nan 0.000 0.461 111 P HA 0.300 nan 4.420 nan 0.000 0.265 111 P C -0.284 177.002 177.300 -0.022 0.000 1.187 111 P CA 0.156 63.236 63.100 -0.032 0.000 0.766 111 P CB 0.139 31.833 31.700 -0.011 0.000 0.820 112 A N 3.352 126.161 122.820 -0.018 0.000 2.445 112 A HA 0.203 4.522 4.320 -0.001 0.000 0.242 112 A C 0.025 177.609 177.584 0.000 0.000 1.075 112 A CA -0.349 51.682 52.037 -0.011 0.000 0.777 112 A CB -0.055 18.941 19.000 -0.008 0.000 1.013 112 A HN 0.397 nan 8.150 nan 0.000 0.493 113 V N 4.293 124.207 119.914 0.000 0.000 2.421 113 V HA 0.031 4.150 4.120 -0.001 0.000 0.271 113 V C 0.110 176.209 176.094 0.010 0.000 1.031 113 V CA -0.117 62.187 62.300 0.006 0.000 1.032 113 V CB -0.092 31.735 31.823 0.005 0.000 1.009 113 V HN 0.554 nan 8.190 nan 0.000 0.477 114 I N 6.780 127.359 120.570 0.015 0.000 2.379 114 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 114 I C 0.339 176.467 176.117 0.019 0.000 1.063 114 I CA 0.247 61.560 61.300 0.022 0.000 1.351 114 I CB 0.322 38.339 38.000 0.028 0.000 1.410 114 I HN 0.941 nan 8.210 nan 0.000 0.505 115 N N 4.525 123.237 118.700 0.019 0.000 3.522 115 N HA 0.476 5.216 4.740 -0.001 0.000 0.328 115 N C 0.347 175.867 175.510 0.017 0.000 1.623 115 N CA -0.260 52.799 53.050 0.016 0.000 0.812 115 N CB 0.288 38.781 38.487 0.011 0.000 2.008 115 N HN 0.213 nan 8.380 nan 0.000 0.601 116 A N -0.894 121.934 122.820 0.013 0.000 2.014 116 A HA 0.054 4.373 4.320 -0.001 0.000 0.218 116 A C 1.715 179.304 177.584 0.008 0.000 1.163 116 A CA 1.173 53.218 52.037 0.012 0.000 0.652 116 A CB -0.533 18.472 19.000 0.008 0.000 0.808 116 A HN 0.461 nan 8.150 nan 0.000 0.449 117 R N -1.443 119.060 120.500 0.005 0.000 2.223 117 R HA 0.244 4.583 4.340 -0.001 0.000 0.198 117 R C -0.382 175.918 176.300 -0.000 0.000 0.984 117 R CA 0.451 56.550 56.100 -0.001 0.000 1.018 117 R CB 0.195 30.494 30.300 -0.002 0.000 0.945 117 R HN 0.249 nan 8.270 nan 0.000 0.479 118 V N -0.080 119.840 119.914 0.009 0.000 2.443 118 V HA 0.604 4.724 4.120 -0.001 0.000 0.293 118 V C -0.469 175.647 176.094 0.037 0.000 1.021 118 V CA -0.594 61.716 62.300 0.016 0.000 0.848 118 V CB 1.633 33.458 31.823 0.005 0.000 0.998 118 V HN 0.097 nan 8.190 nan 0.000 0.424 119 S N 2.614 118.352 115.700 0.063 0.000 2.643 119 S HA 0.734 5.204 4.470 -0.001 0.000 0.270 119 S C -0.297 174.380 174.600 0.129 0.000 1.166 119 S CA 0.018 58.268 58.200 0.084 0.000 0.815 119 S CB 2.244 65.494 63.200 0.082 0.000 1.139 119 S HN 1.014 nan 8.310 nan 0.000 0.472 120 T N 0.233 114.854 114.554 0.111 0.000 2.902 120 T HA 0.735 5.084 4.350 -0.001 0.000 0.280 120 T C -0.452 174.302 174.700 0.089 0.000 0.992 120 T CA -0.496 61.668 62.100 0.106 0.000 1.015 120 T CB 1.028 69.937 68.868 0.068 0.000 1.044 120 T HN 0.470 nan 8.240 nan 0.000 0.520 121 I N 1.138 121.718 120.570 0.016 0.000 2.433 121 I HA 0.460 4.630 4.170 -0.001 0.000 0.292 121 I C 0.010 176.082 176.117 -0.076 0.000 1.001 121 I CA -0.350 60.872 61.300 -0.129 0.000 1.119 121 I CB 1.891 39.630 38.000 -0.434 0.000 1.289 121 I HN 0.828 nan 8.210 nan 0.000 0.438 122 S N 6.798 122.457 115.700 -0.069 0.000 2.549 122 S HA 0.333 4.802 4.470 -0.001 0.000 0.286 122 S C 0.102 174.685 174.600 -0.029 0.000 1.314 122 S CA -0.370 57.809 58.200 -0.035 0.000 1.062 122 S CB 0.064 63.247 63.200 -0.028 0.000 0.865 122 S HN 0.487 nan 8.310 nan 0.000 0.498 123 L N 4.281 125.502 121.223 -0.003 0.000 2.467 123 L HA 0.251 4.591 4.340 -0.001 0.000 0.270 123 L C -1.999 174.895 176.870 0.040 0.000 1.205 123 L CA -1.892 52.960 54.840 0.021 0.000 0.828 123 L CB -0.077 41.995 42.059 0.022 0.000 1.101 123 L HN 0.366 nan 8.230 nan 0.000 0.479 124 P HA 0.122 nan 4.420 nan 0.000 0.271 124 P C -0.620 176.795 177.300 0.193 0.000 1.218 124 P CA -0.331 62.840 63.100 0.117 0.000 0.780 124 P CB 0.759 32.565 31.700 0.177 0.000 0.901 128 P HA 0.401 nan 4.420 nan 0.000 0.270 128 P C -2.546 174.512 177.300 -0.402 0.000 1.223 128 P CA -0.740 61.995 63.100 -0.609 0.000 0.785 128 P CB -0.413 31.001 31.700 -0.477 0.000 0.923 129 P HA 0.163 nan 4.420 nan 0.000 0.265 129 P C -0.619 176.525 177.300 -0.260 0.000 1.193 129 P CA 0.407 63.272 63.100 -0.391 0.000 0.765 129 P CB 0.247 31.506 31.700 -0.736 0.000 0.823 133 G N 0.758 109.540 108.800 -0.030 0.000 2.284 133 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.230 133 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.230 133 G C 0.581 175.462 174.900 -0.031 0.000 1.021 133 G CA 0.614 45.697 45.100 -0.028 0.000 0.619 133 G HN 1.881 nan 8.290 nan 0.000 0.510 134 T N 1.783 116.315 114.554 -0.037 0.000 2.902 134 T HA 0.400 4.749 4.350 -0.001 0.000 0.301 134 T C 0.321 175.001 174.700 -0.033 0.000 1.012 134 T CA 0.710 62.789 62.100 -0.036 0.000 1.151 134 T CB 1.720 70.558 68.868 -0.049 0.000 0.946 134 T HN 0.555 nan 8.240 nan 0.000 0.542 135 E N 1.238 121.426 120.200 -0.019 0.000 2.331 135 E HA 0.357 4.707 4.350 -0.001 0.000 0.272 135 E C -0.858 175.736 176.600 -0.010 0.000 1.036 135 E CA -0.685 55.709 56.400 -0.011 0.000 0.864 135 E CB 0.462 30.172 29.700 0.017 0.000 1.035 135 E HN 0.684 nan 8.360 nan 0.000 0.408 136 c N 3.338 121.929 118.600 -0.014 0.000 2.889 136 c HA 0.487 5.056 4.570 -0.001 0.000 0.307 136 c C -1.054 173.038 174.090 0.003 0.000 1.251 136 c CA -0.920 55.398 56.329 -0.017 0.000 1.593 136 c CB 1.109 43.588 42.510 -0.052 0.000 2.104 136 c HN 0.732 nan 8.230 nan 0.000 0.476 137 L N 2.773 124.003 121.223 0.011 0.000 2.280 137 L HA 0.687 5.026 4.340 -0.001 0.000 0.287 137 L C -0.702 176.168 176.870 -0.001 0.000 1.023 137 L CA 0.095 54.951 54.840 0.027 0.000 0.819 137 L CB 0.264 42.364 42.059 0.068 0.000 1.212 137 L HN 0.550 nan 8.230 nan 0.000 0.420 138 I N 4.059 124.610 120.570 -0.032 0.000 2.460 138 I HA 0.614 4.784 4.170 -0.001 0.000 0.298 138 I C -0.190 175.885 176.117 -0.070 0.000 0.989 138 I CA -0.359 60.917 61.300 -0.040 0.000 1.173 138 I CB 1.905 39.879 38.000 -0.043 0.000 1.338 138 I HN 0.717 nan 8.210 nan 0.000 0.456 139 S N 3.087 118.750 115.700 -0.062 0.000 2.564 139 S HA 0.999 5.469 4.470 -0.001 0.000 0.274 139 S C -0.506 173.995 174.600 -0.164 0.000 1.124 139 S CA -0.736 57.366 58.200 -0.163 0.000 0.869 139 S CB 2.427 65.507 63.200 -0.201 0.000 1.105 139 S HN 1.125 nan 8.310 nan 0.000 0.472 140 G N -0.108 108.508 108.800 -0.307 0.000 2.322 140 G HA2 0.386 4.346 3.960 -0.001 0.000 0.295 140 G HA3 0.386 4.346 3.960 -0.001 0.000 0.295 140 G C -1.483 173.191 174.900 -0.376 0.000 1.369 140 G CA -0.815 44.132 45.100 -0.255 0.000 0.821 140 G HN 0.639 nan 8.290 nan 0.000 0.536 141 W N 1.303 122.561 121.300 -0.070 0.000 3.194 141 W HA 0.402 5.061 4.660 -0.001 0.000 0.408 141 W C 1.030 177.497 176.519 -0.085 0.000 1.072 141 W CA -0.122 57.135 57.345 -0.146 0.000 1.953 141 W CB 0.862 30.124 29.460 -0.331 0.000 1.091 141 W HN 0.777 nan 8.180 nan 0.000 0.699 142 G N 1.128 109.988 108.800 0.101 0.000 2.599 142 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.264 142 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.264 142 G C 0.241 175.109 174.900 -0.054 0.000 1.200 142 G CA -0.432 44.723 45.100 0.092 0.000 0.896 142 G HN -0.070 nan 8.290 nan 0.000 0.536 143 N N -0.725 117.832 118.700 -0.239 0.000 2.232 143 N HA -0.084 4.655 4.740 -0.001 0.000 0.251 143 N C 1.518 176.879 175.510 -0.248 0.000 1.242 143 N CA 1.044 53.786 53.050 -0.513 0.000 0.837 143 N CB 0.790 38.934 38.487 -0.573 0.000 1.079 143 N HN 0.554 nan 8.380 nan 0.000 0.461 144 T N -0.118 114.304 114.554 -0.220 0.000 3.092 144 T HA 0.287 4.636 4.350 -0.001 0.000 0.258 144 T C 0.205 174.856 174.700 -0.081 0.000 1.031 144 T CA -0.301 61.730 62.100 -0.115 0.000 0.925 144 T CB 0.193 69.014 68.868 -0.078 0.000 1.036 144 T HN 0.157 nan 8.240 nan 0.000 0.544 145 L N 1.264 122.423 121.223 -0.106 0.000 2.365 145 L HA 0.593 4.932 4.340 -0.001 0.000 0.273 145 L C 1.218 178.050 176.870 -0.064 0.000 1.000 145 L CA -0.270 54.544 54.840 -0.043 0.000 0.819 145 L CB 1.982 44.032 42.059 -0.014 0.000 1.284 145 L HN 0.021 nan 8.230 nan 0.000 0.418 146 S N 2.473 118.148 115.700 -0.042 0.000 2.368 146 S HA 0.084 4.554 4.470 -0.001 0.000 0.224 146 S C 0.104 174.430 174.600 -0.457 0.000 1.029 146 S CA 1.275 59.340 58.200 -0.225 0.000 0.988 146 S CB -0.121 62.943 63.200 -0.226 0.000 0.838 146 S HN 0.382 nan 8.310 nan 0.000 0.462 147 F N 0.794 120.830 119.950 0.144 0.000 2.496 147 F HA 0.666 5.192 4.527 -0.001 0.000 0.341 147 F C 0.575 176.411 175.800 0.060 0.000 1.134 147 F CA -0.395 57.673 58.000 0.113 0.000 0.968 147 F CB 1.673 40.718 39.000 0.074 0.000 1.205 147 F HN 0.257 nan 8.300 nan 0.000 0.436 148 G N 1.302 110.208 108.800 0.177 0.000 2.392 148 G HA2 0.452 4.411 3.960 -0.001 0.000 0.677 148 G HA3 0.452 4.411 3.960 -0.001 0.000 0.677 148 G C -2.030 172.896 174.900 0.044 0.000 1.334 148 G CA -0.567 44.599 45.100 0.110 0.000 0.961 148 G HN 1.034 nan 8.290 nan 0.000 0.616 149 A N 0.156 123.005 122.820 0.049 0.000 2.291 149 A HA 0.752 5.072 4.320 -0.001 0.000 0.311 149 A C -0.540 177.051 177.584 0.012 0.000 1.224 149 A CA 0.005 52.060 52.037 0.030 0.000 0.821 149 A CB 1.638 20.749 19.000 0.185 0.000 1.172 149 A HN 1.004 nan 8.150 nan 0.000 0.494 150 D N 2.094 122.413 120.400 -0.135 0.000 2.714 150 D HA 0.219 4.858 4.640 -0.001 0.000 0.264 150 D C -1.515 174.714 176.300 -0.118 0.000 1.231 150 D CA -0.062 53.905 54.000 -0.056 0.000 0.802 150 D CB -0.112 40.663 40.800 -0.041 0.000 1.319 150 D HN 0.413 nan 8.370 nan 0.000 0.528 151 Y N 2.299 122.612 120.300 0.021 0.000 2.480 151 Y HA 0.258 4.808 4.550 -0.001 0.000 0.341 151 Y C -1.247 174.667 175.900 0.022 0.000 1.031 151 Y CA -1.135 56.976 58.100 0.018 0.000 1.295 151 Y CB 0.366 38.833 38.460 0.012 0.000 1.162 151 Y HN 0.166 nan 8.280 nan 0.000 0.523 152 P HA 0.051 nan 4.420 nan 0.000 0.272 152 P C -0.411 176.977 177.300 0.146 0.000 1.240 152 P CA -0.150 63.011 63.100 0.101 0.000 0.791 152 P CB 1.495 33.225 31.700 0.049 0.000 0.978 153 D N -0.914 119.555 120.400 0.114 0.000 2.338 153 D HA 0.050 4.690 4.640 -0.001 0.000 0.208 153 D C 0.260 176.667 176.300 0.178 0.000 0.997 153 D CA 0.896 54.964 54.000 0.115 0.000 0.880 153 D CB 0.412 41.253 40.800 0.068 0.000 0.980 153 D HN 0.487 nan 8.370 nan 0.000 0.509 154 E N 0.549 120.798 120.200 0.082 0.000 2.191 154 E HA 0.280 4.629 4.350 -0.001 0.000 0.274 154 E C -0.531 175.887 176.600 -0.303 0.000 0.948 154 E CA -1.072 55.248 56.400 -0.134 0.000 0.802 154 E CB 2.326 31.912 29.700 -0.190 0.000 1.137 154 E HN -0.111 nan 8.360 nan 0.000 0.397 155 L N 3.289 124.123 121.223 -0.648 0.000 2.578 155 L HA -0.052 4.287 4.340 -0.001 0.000 0.279 155 L C -0.452 176.072 176.870 -0.576 0.000 1.227 155 L CA 0.882 55.110 54.840 -1.021 0.000 0.900 155 L CB -0.015 41.537 42.059 -0.846 0.000 1.144 155 L HN 0.330 nan 8.230 nan 0.000 0.496 156 K N 4.175 124.237 120.400 -0.564 0.000 2.166 156 K HA 0.592 4.911 4.320 -0.001 0.000 0.245 156 K C -1.032 175.310 176.600 -0.429 0.000 0.967 156 K CA -0.473 55.578 56.287 -0.392 0.000 0.863 156 K CB 1.715 34.050 32.500 -0.276 0.000 1.107 156 K HN 0.605 nan 8.250 nan 0.000 0.436 157 c N 1.314 119.583 118.600 -0.552 0.000 2.898 157 c HA 0.660 5.230 4.570 -0.001 0.000 0.304 157 c C -1.153 172.560 174.090 -0.628 0.000 1.237 157 c CA -0.853 55.102 56.329 -0.623 0.000 1.529 157 c CB 1.539 43.523 42.510 -0.875 0.000 2.021 157 c HN 0.762 nan 8.230 nan 0.000 0.474 158 L N 2.092 123.144 121.223 -0.285 0.000 2.493 158 L HA 0.588 4.928 4.340 -0.001 0.000 0.265 158 L C -1.412 175.508 176.870 0.084 0.000 0.954 158 L CA 0.113 54.928 54.840 -0.043 0.000 0.844 158 L CB 1.795 43.865 42.059 0.018 0.000 1.302 158 L HN 0.713 nan 8.230 nan 0.000 0.405 159 D N 3.939 124.471 120.400 0.219 0.000 2.210 159 D HA 0.806 5.446 4.640 -0.001 0.000 0.249 159 D C -0.659 175.779 176.300 0.230 0.000 1.078 159 D CA 0.255 54.367 54.000 0.187 0.000 0.875 159 D CB 1.809 42.727 40.800 0.196 0.000 1.175 159 D HN 0.861 nan 8.370 nan 0.000 0.440 160 A N 2.456 125.329 122.820 0.088 0.000 2.594 160 A HA 0.671 4.990 4.320 -0.001 0.000 0.296 160 A C -2.936 174.540 177.584 -0.181 0.000 1.061 160 A CA -1.356 50.627 52.037 -0.090 0.000 0.689 160 A CB 1.521 20.437 19.000 -0.141 0.000 1.280 160 A HN 0.353 nan 8.150 nan 0.000 0.406 161 P HA 0.488 nan 4.420 nan 0.000 0.287 161 P C -0.465 176.743 177.300 -0.153 0.000 1.270 161 P CA -0.447 62.547 63.100 -0.177 0.000 0.844 161 P CB 1.176 32.774 31.700 -0.169 0.000 1.068 162 V N 3.169 123.046 119.914 -0.061 0.000 2.521 162 V HA 0.052 4.172 4.120 -0.001 0.000 0.286 162 V C 0.871 176.966 176.094 0.001 0.000 1.034 162 V CA 0.061 62.372 62.300 0.019 0.000 1.045 162 V CB -0.352 31.497 31.823 0.044 0.000 0.974 162 V HN 0.340 nan 8.190 nan 0.000 0.480 163 L N 4.232 125.472 121.223 0.030 0.000 2.421 163 L HA 0.422 4.761 4.340 -0.001 0.000 0.263 163 L C 1.041 177.936 176.870 0.041 0.000 1.122 163 L CA -0.491 54.357 54.840 0.014 0.000 0.804 163 L CB 1.230 43.294 42.059 0.009 0.000 1.150 163 L HN 0.800 nan 8.230 nan 0.000 0.457 164 T N -2.236 112.332 114.554 0.024 0.000 2.900 164 T HA -0.028 4.321 4.350 -0.001 0.000 0.307 164 T C 0.741 175.469 174.700 0.048 0.000 1.065 164 T CA -0.311 61.805 62.100 0.027 0.000 1.105 164 T CB 1.016 69.894 68.868 0.017 0.000 0.979 164 T HN 0.715 nan 8.240 nan 0.000 0.544 165 Q N 1.212 121.041 119.800 0.048 0.000 2.096 165 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 165 Q C 2.448 178.483 176.000 0.059 0.000 0.982 165 Q CA 1.697 57.538 55.803 0.064 0.000 0.850 165 Q CB -0.710 28.059 28.738 0.051 0.000 0.901 165 Q HN 0.949 nan 8.270 nan 0.000 0.422 166 A N 0.882 123.727 122.820 0.041 0.000 1.883 166 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 166 A C 1.781 179.387 177.584 0.037 0.000 1.186 166 A CA 1.822 53.881 52.037 0.036 0.000 0.624 166 A CB -0.634 18.381 19.000 0.025 0.000 0.822 166 A HN 0.537 nan 8.150 nan 0.000 0.444 167 E N -1.203 119.017 120.200 0.033 0.000 2.110 167 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 167 E C 2.057 178.680 176.600 0.038 0.000 0.988 167 E CA 1.073 57.489 56.400 0.026 0.000 0.804 167 E CB -0.364 29.348 29.700 0.020 0.000 0.745 167 E HN 0.680 nan 8.360 nan 0.000 0.458 168 c N 1.062 119.701 118.600 0.066 0.000 2.496 168 c HA -0.103 4.466 4.570 -0.001 0.000 0.281 168 c C 2.370 176.543 174.090 0.137 0.000 1.250 168 c CA 0.918 57.312 56.329 0.108 0.000 1.717 168 c CB -0.558 42.024 42.510 0.120 0.000 2.082 168 c HN 0.348 nan 8.230 nan 0.000 0.472 169 K N 0.688 121.158 120.400 0.115 0.000 2.113 169 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 169 K C 2.087 178.742 176.600 0.092 0.000 1.047 169 K CA 1.740 58.098 56.287 0.118 0.000 0.928 169 K CB -0.353 32.200 32.500 0.089 0.000 0.716 169 K HN 0.587 nan 8.250 nan 0.000 0.446 170 A N 0.873 123.724 122.820 0.051 0.000 1.968 170 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 170 A C 2.131 179.699 177.584 -0.027 0.000 1.169 170 A CA 1.476 53.524 52.037 0.018 0.000 0.638 170 A CB -0.270 18.734 19.000 0.008 0.000 0.812 170 A HN 0.160 nan 8.150 nan 0.000 0.446 171 S N -1.738 113.924 115.700 -0.063 0.000 2.423 171 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 171 S C -0.165 174.160 174.600 -0.459 0.000 1.014 171 S CA 0.824 58.858 58.200 -0.276 0.000 0.965 171 S CB -0.265 62.739 63.200 -0.327 0.000 0.785 171 S HN 0.621 nan 8.310 nan 0.000 0.495 172 Y N 0.596 120.925 120.300 0.049 0.000 2.535 172 Y HA 0.370 4.919 4.550 -0.001 0.000 0.351 172 Y C -2.974 172.983 175.900 0.095 0.000 1.050 172 Y CA -2.992 55.167 58.100 0.098 0.000 1.168 172 Y CB 0.220 38.782 38.460 0.170 0.000 1.116 172 Y HN -0.001 nan 8.280 nan 0.000 0.654 173 P HA 0.074 nan 4.420 nan 0.000 0.261 173 P C 1.055 178.428 177.300 0.121 0.000 1.183 173 P CA 1.520 64.688 63.100 0.113 0.000 0.761 173 P CB 0.730 32.469 31.700 0.066 0.000 0.785 174 G N 2.888 111.751 108.800 0.104 0.000 2.175 174 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.265 174 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.265 174 G C 1.033 175.988 174.900 0.092 0.000 0.979 174 G CA 0.189 45.338 45.100 0.082 0.000 0.663 174 G HN 0.541 nan 8.290 nan 0.000 0.533 175 K N -0.702 119.789 120.400 0.151 0.000 2.370 175 K HA 0.267 4.587 4.320 -0.001 0.000 0.194 175 K C 0.804 177.521 176.600 0.195 0.000 1.070 175 K CA -0.026 56.355 56.287 0.157 0.000 0.998 175 K CB 0.596 33.258 32.500 0.270 0.000 0.911 175 K HN 0.351 nan 8.250 nan 0.000 0.533 176 I N 3.611 124.301 120.570 0.199 0.000 2.291 176 I HA 0.023 4.193 4.170 -0.001 0.000 0.292 176 I C 1.100 177.300 176.117 0.137 0.000 1.064 176 I CA 0.093 61.505 61.300 0.188 0.000 1.269 176 I CB 0.217 38.319 38.000 0.171 0.000 1.418 176 I HN 0.073 nan 8.210 nan 0.000 0.485 177 T N 2.755 117.391 114.554 0.136 0.000 2.833 177 T HA 0.239 4.589 4.350 -0.001 0.000 0.292 177 T C 1.120 175.885 174.700 0.108 0.000 1.031 177 T CA -0.497 61.664 62.100 0.101 0.000 0.937 177 T CB 0.942 69.861 68.868 0.085 0.000 1.256 177 T HN 0.438 nan 8.240 nan 0.000 0.551 178 N N 0.497 119.246 118.700 0.081 0.000 2.512 178 N HA -0.019 4.720 4.740 -0.001 0.000 0.183 178 N C 1.741 177.310 175.510 0.097 0.000 1.073 178 N CA 1.038 54.130 53.050 0.071 0.000 0.911 178 N CB -0.312 38.193 38.487 0.030 0.000 0.964 178 N HN 0.770 nan 8.380 nan 0.000 0.447 179 S N -0.928 114.855 115.700 0.138 0.000 2.605 179 S HA 0.239 4.708 4.470 -0.001 0.000 0.217 179 S C 0.599 175.370 174.600 0.286 0.000 0.958 179 S CA -0.280 58.052 58.200 0.220 0.000 0.919 179 S CB 0.026 63.386 63.200 0.266 0.000 0.780 179 S HN 0.042 nan 8.310 nan 0.000 0.507 180 M N 1.521 121.277 119.600 0.260 0.000 2.530 180 M HA 0.679 5.159 4.480 -0.001 0.000 0.307 180 M C -1.169 175.343 176.300 0.355 0.000 1.161 180 M CA -0.952 54.512 55.300 0.273 0.000 0.903 180 M CB 2.255 34.973 32.600 0.197 0.000 1.711 180 M HN 0.328 nan 8.290 nan 0.000 0.451 181 F N -0.614 119.392 119.950 0.093 0.000 2.662 181 F HA 0.840 5.367 4.527 -0.000 0.000 0.312 181 F C -1.663 174.197 175.800 0.101 0.000 1.113 181 F CA -1.461 56.584 58.000 0.076 0.000 0.951 181 F CB 0.806 39.841 39.000 0.059 0.000 1.344 181 F HN 0.519 nan 8.300 nan 0.000 0.462 182 c N 1.409 120.055 118.600 0.077 0.000 2.435 182 c HA 0.862 5.431 4.570 -0.001 0.000 0.333 182 c C -0.462 173.636 174.090 0.014 0.000 1.202 182 c CA -0.729 55.597 56.329 -0.005 0.000 1.830 182 c CB 1.252 43.786 42.510 0.040 0.000 2.326 182 c HN 0.669 nan 8.230 nan 0.000 0.507 183 V N 3.314 123.231 119.914 0.004 0.000 2.439 183 V HA 0.335 4.455 4.120 -0.001 0.000 0.277 183 V C -0.990 175.053 176.094 -0.085 0.000 1.008 183 V CA -0.197 62.038 62.300 -0.109 0.000 0.846 183 V CB 0.302 31.898 31.823 -0.377 0.000 1.031 183 V HN 0.718 nan 8.190 nan 0.000 0.441 184 F N 3.938 123.915 119.950 0.044 0.000 2.405 184 F HA 0.459 4.985 4.527 -0.001 0.000 0.355 184 F C 1.312 177.136 175.800 0.040 0.000 1.121 184 F CA -0.617 57.407 58.000 0.040 0.000 1.112 184 F CB 1.465 40.490 39.000 0.041 0.000 1.126 184 F HN 0.298 nan 8.300 nan 0.000 0.481 185 L N 1.815 123.142 121.223 0.173 0.000 2.191 185 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 185 L C 1.431 178.375 176.870 0.124 0.000 1.103 185 L CA 1.258 56.165 54.840 0.112 0.000 0.769 185 L CB -0.394 41.706 42.059 0.068 0.000 0.908 185 L HN 0.622 nan 8.230 nan 0.000 0.438 186 E N 0.232 120.523 120.200 0.152 0.000 2.502 186 E HA 0.194 4.544 4.350 -0.001 0.000 0.194 186 E C 0.861 177.532 176.600 0.119 0.000 1.062 186 E CA 0.481 56.947 56.400 0.111 0.000 0.867 186 E CB -0.151 29.598 29.700 0.082 0.000 0.888 186 E HN 0.325 nan 8.360 nan 0.000 0.510 187 G N 2.052 110.951 108.800 0.165 0.000 3.391 187 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.675 187 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.675 187 G C -0.749 174.222 174.900 0.118 0.000 0.899 187 G CA -0.247 44.957 45.100 0.173 0.000 0.755 187 G HN 0.170 nan 8.290 nan 0.000 0.475 188 K N 0.666 121.110 120.400 0.073 0.000 6.958 188 K HA -0.060 4.259 4.320 -0.001 0.000 0.740 188 K C -0.403 176.320 176.600 0.206 0.000 2.386 188 K CA 1.497 57.847 56.287 0.105 0.000 1.731 188 K CB -0.176 32.334 32.500 0.016 0.000 1.907 188 K HN 1.049 nan 8.250 nan 0.000 0.304 189 D N -0.202 120.273 120.400 0.124 0.000 2.764 189 D HA 0.238 4.878 4.640 -0.001 0.000 0.293 189 D C -0.986 175.344 176.300 0.050 0.000 1.287 189 D CA 0.061 54.122 54.000 0.101 0.000 0.768 189 D CB 1.321 42.154 40.800 0.056 0.000 1.288 189 D HN 0.334 nan 8.370 nan 0.000 0.426 190 S N -0.490 115.240 115.700 0.050 0.000 2.632 190 S HA 0.761 5.231 4.470 -0.001 0.000 0.267 190 S C 0.115 174.690 174.600 -0.042 0.000 1.276 190 S CA -0.460 57.751 58.200 0.019 0.000 0.998 190 S CB 1.540 64.783 63.200 0.072 0.000 0.953 190 S HN 0.668 nan 8.310 nan 0.000 0.547 191 c N -0.158 118.422 118.600 -0.034 0.000 3.293 191 c HA 0.496 5.066 4.570 -0.001 0.000 0.362 191 c C -1.337 172.759 174.090 0.010 0.000 1.539 191 c CA -0.542 55.755 56.329 -0.055 0.000 1.201 191 c CB 1.024 43.478 42.510 -0.094 0.000 1.770 191 c HN 0.998 nan 8.230 nan 0.000 0.440 192 Q N 1.267 121.085 119.800 0.029 0.000 2.269 192 Q HA 0.309 4.649 4.340 -0.001 0.000 0.300 192 Q C 0.749 176.893 176.000 0.240 0.000 1.070 192 Q CA 1.295 57.183 55.803 0.142 0.000 0.957 192 Q CB 0.072 28.921 28.738 0.186 0.000 1.131 192 Q HN 0.608 nan 8.270 nan 0.000 0.377 193 R N 1.776 122.422 120.500 0.244 0.000 3.080 193 R HA -0.160 4.179 4.340 -0.001 0.000 0.484 193 R C -0.362 176.090 176.300 0.253 0.000 0.617 193 R CA 0.966 57.227 56.100 0.268 0.000 1.389 193 R CB -0.980 29.483 30.300 0.272 0.000 2.070 193 R HN 0.655 nan 8.270 nan 0.000 0.394 194 D N 0.586 121.093 120.400 0.179 0.000 2.305 194 D HA 0.143 4.782 4.640 -0.001 0.000 0.206 194 D C 0.772 177.157 176.300 0.142 0.000 0.974 194 D CA 0.876 54.965 54.000 0.148 0.000 0.871 194 D CB 0.018 40.870 40.800 0.087 0.000 0.947 194 D HN 0.407 nan 8.370 nan 0.000 0.516 195 A N 0.157 123.070 122.820 0.155 0.000 2.584 195 A HA 0.336 4.655 4.320 -0.001 0.000 0.239 195 A C 1.613 179.227 177.584 0.049 0.000 1.043 195 A CA 1.143 53.271 52.037 0.152 0.000 0.756 195 A CB -0.158 19.034 19.000 0.319 0.000 0.963 195 A HN 0.400 nan 8.150 nan 0.000 0.511 196 G N 1.584 110.399 108.800 0.024 0.000 2.241 196 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.244 196 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.244 196 G C 1.075 176.006 174.900 0.050 0.000 0.998 196 G CA 0.501 45.593 45.100 -0.013 0.000 0.621 196 G HN 2.079 nan 8.290 nan 0.000 0.519 197 G N 0.831 109.684 108.800 0.089 0.000 2.667 197 G HA2 0.533 4.492 3.960 -0.001 0.000 0.250 197 G HA3 0.533 4.492 3.960 -0.001 0.000 0.250 197 G C -2.022 172.956 174.900 0.130 0.000 1.212 197 G CA -0.155 45.014 45.100 0.115 0.000 0.874 197 G HN 0.331 nan 8.290 nan 0.000 0.561 198 P HA 0.313 nan 4.420 nan 0.000 0.279 198 P C -0.627 176.723 177.300 0.083 0.000 1.239 198 P CA -0.454 62.728 63.100 0.136 0.000 0.789 198 P CB 1.613 33.462 31.700 0.250 0.000 0.933 199 V N 4.258 124.195 119.914 0.038 0.000 2.326 199 V HA 0.230 4.349 4.120 -0.001 0.000 0.281 199 V C 0.074 176.160 176.094 -0.014 0.000 1.015 199 V CA -0.626 61.651 62.300 -0.039 0.000 0.823 199 V CB 1.719 33.446 31.823 -0.159 0.000 1.009 199 V HN 0.244 nan 8.190 nan 0.000 0.436 200 V N 4.191 124.092 119.914 -0.023 0.000 2.384 200 V HA 0.411 4.531 4.120 -0.001 0.000 0.287 200 V C -0.165 175.909 176.094 -0.034 0.000 1.020 200 V CA -0.337 61.928 62.300 -0.059 0.000 0.850 200 V CB 1.591 33.353 31.823 -0.102 0.000 0.987 200 V HN 0.949 nan 8.190 nan 0.000 0.436 201 c N 3.965 122.540 118.600 -0.043 0.000 2.322 201 c HA 0.416 4.985 4.570 -0.001 0.000 0.324 201 c C 0.814 174.880 174.090 -0.040 0.000 1.249 201 c CA -1.144 55.163 56.329 -0.037 0.000 1.453 201 c CB -0.156 42.325 42.510 -0.048 0.000 2.145 201 c HN 1.076 nan 8.230 nan 0.000 0.466 202 N N 2.054 120.739 118.700 -0.025 0.000 2.705 202 N HA -0.164 4.576 4.740 -0.001 0.000 0.255 202 N C 0.974 176.467 175.510 -0.028 0.000 1.008 202 N CA 0.921 53.958 53.050 -0.022 0.000 0.742 202 N CB -0.795 37.675 38.487 -0.028 0.000 0.906 202 N HN 1.457 nan 8.380 nan 0.000 0.541 203 G N -1.332 107.449 108.800 -0.031 0.000 2.148 203 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.254 203 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.254 203 G C -0.052 174.807 174.900 -0.069 0.000 0.981 203 G CA 0.869 45.944 45.100 -0.042 0.000 0.670 203 G HN 0.568 nan 8.290 nan 0.000 0.528 210 Q N 2.366 122.186 119.800 0.033 0.000 2.396 210 Q HA 0.490 4.829 4.340 -0.001 0.000 0.220 210 Q C 0.561 176.695 176.000 0.223 0.000 0.900 210 Q CA 0.887 56.722 55.803 0.054 0.000 0.925 210 Q CB 1.588 30.306 28.738 -0.035 0.000 1.065 210 Q HN 0.780 nan 8.270 nan 0.000 0.535 211 G N -0.154 108.823 108.800 0.295 0.000 2.612 211 G HA2 0.517 4.477 3.960 -0.001 0.000 0.298 211 G HA3 0.517 4.477 3.960 -0.001 0.000 0.298 211 G C -1.400 173.644 174.900 0.240 0.000 1.336 211 G CA -0.352 44.995 45.100 0.412 0.000 0.953 211 G HN -0.075 nan 8.290 nan 0.000 0.482 212 V N 1.257 121.327 119.914 0.261 0.000 2.417 212 V HA 0.297 4.417 4.120 -0.001 0.000 0.291 212 V C 0.482 176.731 176.094 0.258 0.000 1.024 212 V CA -0.769 61.653 62.300 0.203 0.000 0.861 212 V CB 1.551 33.453 31.823 0.130 0.000 0.985 212 V HN 0.599 nan 8.190 nan 0.000 0.436 213 V N 4.449 124.525 119.914 0.270 0.000 2.539 213 V HA 0.034 4.153 4.120 -0.001 0.000 0.300 213 V C 1.060 177.178 176.094 0.040 0.000 1.019 213 V CA 1.285 63.688 62.300 0.172 0.000 1.160 213 V CB 0.602 32.525 31.823 0.168 0.000 0.901 213 V HN 1.095 nan 8.190 nan 0.000 0.481 214 S N 5.046 120.657 115.700 -0.149 0.000 3.226 214 S HA 0.407 4.877 4.470 -0.001 0.000 0.195 214 S C -0.147 174.512 174.600 0.098 0.000 0.793 214 S CA 0.013 58.272 58.200 0.097 0.000 0.816 214 S CB 0.583 63.867 63.200 0.139 0.000 0.847 214 S HN 0.876 nan 8.310 nan 0.000 0.630 215 W N 0.146 121.263 121.300 -0.305 0.000 2.988 215 W HA 0.668 5.327 4.660 -0.001 0.000 0.355 215 W C -0.591 175.715 176.519 -0.355 0.000 1.233 215 W CA -0.548 56.613 57.345 -0.306 0.000 1.176 215 W CB 0.386 29.676 29.460 -0.284 0.000 1.477 215 W HN 0.628 nan 8.180 nan 0.000 0.582 216 G N 0.026 108.763 108.800 -0.106 0.000 2.523 216 G HA2 0.404 4.364 3.960 -0.001 0.000 0.291 216 G HA3 0.404 4.364 3.960 -0.001 0.000 0.291 216 G C -2.286 172.677 174.900 0.104 0.000 1.450 216 G CA -0.904 44.055 45.100 -0.235 0.000 0.790 216 G HN 0.983 nan 8.290 nan 0.000 0.496 220 c N -0.004 118.057 118.600 -0.899 0.000 3.114 220 c HA 0.718 5.287 4.570 -0.001 0.000 0.215 220 c C -1.317 172.670 174.090 -0.172 0.000 1.759 220 c CA -0.694 55.403 56.329 -0.386 0.000 1.455 220 c CB -1.912 40.449 42.510 -0.247 0.000 2.528 220 c HN 0.516 nan 8.230 nan 0.000 0.511 221 W N -0.087 121.219 121.300 0.010 0.000 3.418 221 W HA 0.207 4.867 4.660 -0.001 0.000 0.317 221 W C -0.706 175.854 176.519 0.068 0.000 0.947 221 W CA -1.550 55.830 57.345 0.059 0.000 0.953 221 W CB 0.057 29.568 29.460 0.085 0.000 1.349 221 W HN 0.162 nan 8.180 nan 0.000 0.547 222 K N 2.910 123.474 120.400 0.272 0.000 2.448 222 K HA 0.098 4.418 4.320 -0.001 0.000 0.278 222 K C 1.005 177.686 176.600 0.135 0.000 1.009 222 K CA 1.036 57.420 56.287 0.161 0.000 0.995 222 K CB 0.163 32.722 32.500 0.099 0.000 0.917 222 K HN 0.463 nan 8.250 nan 0.000 0.481 223 N N 2.347 121.095 118.700 0.080 0.000 2.713 223 N HA -0.193 4.546 4.740 -0.001 0.000 0.251 223 N C -1.070 174.397 175.510 -0.071 0.000 1.117 223 N CA 0.873 53.926 53.050 0.005 0.000 0.770 223 N CB -0.489 37.989 38.487 -0.016 0.000 1.137 223 N HN 0.595 nan 8.380 nan 0.000 0.566 224 R N -0.072 120.437 120.500 0.015 0.000 2.651 224 R HA 0.307 4.647 4.340 -0.001 0.000 0.282 224 R C -2.336 174.004 176.300 0.066 0.000 1.565 224 R CA -1.184 54.901 56.100 -0.026 0.000 1.661 224 R CB 1.210 31.601 30.300 0.151 0.000 1.189 224 R HN 0.176 nan 8.270 nan 0.000 0.621 225 P HA 0.119 nan 4.420 nan 0.000 0.274 225 P C 0.422 177.730 177.300 0.014 0.000 1.246 225 P CA -0.204 62.934 63.100 0.064 0.000 0.795 225 P CB 0.952 32.681 31.700 0.047 0.000 1.006 226 G N 0.124 108.883 108.800 -0.068 0.000 2.491 226 G HA2 0.380 4.339 3.960 -0.001 0.000 0.242 226 G HA3 0.380 4.339 3.960 -0.001 0.000 0.242 226 G C -0.410 174.118 174.900 -0.620 0.000 1.266 226 G CA -0.339 44.535 45.100 -0.378 0.000 0.844 226 G HN 0.331 nan 8.290 nan 0.000 0.571 227 V N 1.903 121.146 119.914 -1.117 0.000 2.532 227 V HA 0.520 4.639 4.120 -0.001 0.000 0.295 227 V C -0.817 174.590 176.094 -1.145 0.000 1.041 227 V CA -0.517 61.126 62.300 -1.095 0.000 0.926 227 V CB 0.977 31.804 31.823 -1.659 0.000 0.992 227 V HN 0.635 nan 8.190 nan 0.000 0.457 228 Y N 0.356 120.308 120.300 -0.580 0.000 2.524 228 Y HA 0.482 5.031 4.550 -0.001 0.000 0.347 228 Y C 0.561 176.341 175.900 -0.200 0.000 1.005 228 Y CA -0.929 56.888 58.100 -0.472 0.000 1.025 228 Y CB 1.879 39.861 38.460 -0.797 0.000 1.275 228 Y HN 0.525 nan 8.280 nan 0.000 0.460 229 T N 2.286 116.953 114.554 0.187 0.000 2.851 229 T HA 0.104 4.454 4.350 -0.001 0.000 0.298 229 T C -0.036 174.974 174.700 0.515 0.000 0.977 229 T CA -0.626 61.655 62.100 0.302 0.000 1.126 229 T CB 0.248 69.226 68.868 0.184 0.000 0.916 229 T HN 0.404 nan 8.240 nan 0.000 0.529 230 K N 3.969 124.705 120.400 0.559 0.000 2.171 230 K HA 0.201 4.521 4.320 -0.001 0.000 0.274 230 K C 1.077 177.909 176.600 0.387 0.000 1.110 230 K CA -0.331 56.227 56.287 0.452 0.000 0.952 230 K CB -0.129 32.530 32.500 0.265 0.000 1.309 230 K HN 0.384 nan 8.250 nan 0.000 0.414 231 V N 4.299 124.426 119.914 0.354 0.000 2.380 231 V HA -0.316 3.803 4.120 -0.001 0.000 0.251 231 V C 1.749 178.010 176.094 0.279 0.000 1.063 231 V CA 1.789 64.292 62.300 0.337 0.000 1.055 231 V CB -0.906 31.055 31.823 0.230 0.000 0.657 231 V HN 0.809 nan 8.190 nan 0.000 0.455 232 Y N 2.104 122.441 120.300 0.063 0.000 2.181 232 Y HA -0.297 4.253 4.550 -0.001 0.000 0.284 232 Y C 2.282 178.151 175.900 -0.052 0.000 1.179 232 Y CA 2.093 60.188 58.100 -0.008 0.000 1.179 232 Y CB -0.403 38.014 38.460 -0.071 0.000 0.973 232 Y HN 0.331 nan 8.280 nan 0.000 0.519 233 N N -1.020 117.596 118.700 -0.140 0.000 2.520 233 N HA -0.147 4.593 4.740 -0.001 0.000 0.185 233 N C 0.138 175.215 175.510 -0.722 0.000 1.068 233 N CA 1.204 53.962 53.050 -0.486 0.000 0.911 233 N CB -0.325 37.804 38.487 -0.597 0.000 0.961 233 N HN 0.521 nan 8.380 nan 0.000 0.446 234 Y N -1.726 118.568 120.300 -0.010 0.000 2.588 234 Y HA 0.284 4.833 4.550 -0.001 0.000 0.247 234 Y C 1.675 177.652 175.900 0.128 0.000 1.157 234 Y CA -0.321 57.853 58.100 0.123 0.000 1.215 234 Y CB 0.168 38.755 38.460 0.211 0.000 1.245 234 Y HN -0.209 nan 8.280 nan 0.000 0.534 235 V N 0.153 120.092 119.914 0.042 0.000 2.332 235 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 235 V C 1.751 177.842 176.094 -0.006 0.000 1.055 235 V CA 2.282 64.579 62.300 -0.005 0.000 1.038 235 V CB -0.210 31.544 31.823 -0.116 0.000 0.651 235 V HN 0.373 nan 8.190 nan 0.000 0.450 236 D N -1.224 119.167 120.400 -0.015 0.000 2.084 236 D HA -0.229 4.410 4.640 -0.001 0.000 0.194 236 D C 1.730 178.068 176.300 0.063 0.000 0.990 236 D CA 1.614 55.615 54.000 0.002 0.000 0.826 236 D CB -0.361 40.438 40.800 -0.002 0.000 0.971 236 D HN 0.653 nan 8.370 nan 0.000 0.453 237 W N 1.710 123.016 121.300 0.010 0.000 2.338 237 W HA -0.156 4.503 4.660 -0.001 0.000 0.304 237 W C 2.105 178.614 176.519 -0.017 0.000 1.212 237 W CA 1.196 58.566 57.345 0.042 0.000 1.264 237 W CB -0.515 29.064 29.460 0.198 0.000 1.142 237 W HN -0.104 nan 8.180 nan 0.000 0.512 238 I N 0.941 121.463 120.570 -0.081 0.000 2.127 238 I HA -0.386 3.784 4.170 -0.001 0.000 0.241 238 I C 2.580 178.412 176.117 -0.474 0.000 1.075 238 I CA 1.946 63.015 61.300 -0.386 0.000 1.334 238 I CB -0.621 37.309 38.000 -0.117 0.000 1.040 238 I HN -0.081 nan 8.210 nan 0.000 0.405 239 K N 0.432 120.664 120.400 -0.281 0.000 2.032 239 K HA -0.216 4.103 4.320 -0.001 0.000 0.209 239 K C 1.771 178.193 176.600 -0.297 0.000 1.048 239 K CA 1.812 57.940 56.287 -0.266 0.000 0.927 239 K CB -0.432 31.975 32.500 -0.155 0.000 0.712 239 K HN 0.320 nan 8.250 nan 0.000 0.441 240 D N 0.358 120.604 120.400 -0.257 0.000 2.123 240 D HA -0.117 4.523 4.640 -0.001 0.000 0.196 240 D C 1.942 178.043 176.300 -0.331 0.000 0.992 240 D CA 1.353 55.216 54.000 -0.227 0.000 0.833 240 D CB -0.460 40.256 40.800 -0.140 0.000 0.954 240 D HN 0.167 nan 8.370 nan 0.000 0.455 241 T N 1.022 115.244 114.554 -0.553 0.000 2.746 241 T HA -0.050 4.299 4.350 -0.001 0.000 0.267 241 T C 2.227 176.564 174.700 -0.606 0.000 1.039 241 T CA 0.477 62.203 62.100 -0.624 0.000 1.142 241 T CB -0.155 68.095 68.868 -1.029 0.000 0.866 241 T HN 0.152 nan 8.240 nan 0.000 0.444 242 I N 1.227 121.299 120.570 -0.830 0.000 2.226 242 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 242 I C 2.871 178.792 176.117 -0.326 0.000 1.100 242 I CA 1.071 61.813 61.300 -0.931 0.000 1.374 242 I CB -0.422 36.939 38.000 -1.065 0.000 1.057 242 I HN 0.194 nan 8.210 nan 0.000 0.413 243 A N 0.666 123.329 122.820 -0.262 0.000 1.898 243 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 243 A C 2.517 180.058 177.584 -0.072 0.000 1.181 243 A CA 1.715 53.676 52.037 -0.127 0.000 0.620 243 A CB -0.756 18.172 19.000 -0.120 0.000 0.819 243 A HN 0.422 nan 8.150 nan 0.000 0.442 244 A N -0.327 122.436 122.820 -0.095 0.000 2.015 244 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 244 A C 1.564 179.155 177.584 0.011 0.000 1.163 244 A CA 1.269 53.280 52.037 -0.043 0.000 0.646 244 A CB -0.371 18.594 19.000 -0.058 0.000 0.806 244 A HN 0.541 nan 8.150 nan 0.000 0.448 245 N N 0.486 119.216 118.700 0.049 0.000 2.320 245 N HA 0.128 4.867 4.740 -0.001 0.000 0.237 245 N C -0.124 175.499 175.510 0.188 0.000 1.129 245 N CA 0.008 53.153 53.050 0.158 0.000 0.854 245 N CB 0.325 39.005 38.487 0.321 0.000 1.083 245 N HN 0.259 nan 8.380 nan 0.000 0.504 246 S N 0.000 115.766 115.700 0.111 0.000 2.498 246 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 246 S CA 0.000 58.259 58.200 0.098 0.000 1.107 246 S CB 0.000 63.228 63.200 0.047 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517