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 1fv1_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLQQ DKYEcHFFNG TERVRFLHRD IYNQEEDLRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDFLED RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPARTQTLQ HHNLLVcSVN GFYPGSIEVR WFRNSQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 D N 2.168 122.564 120.400 -0.007 0.000 2.393 2 D HA 0.359 5.001 4.640 0.002 0.000 0.232 2 D C 1.447 177.738 176.300 -0.015 0.000 1.192 2 D CA 0.349 54.344 54.000 -0.008 0.000 0.882 2 D CB 1.133 41.928 40.800 -0.007 0.000 1.038 2 D HN 0.129 nan 8.370 nan 0.000 0.499 3 T N 0.630 115.176 114.554 -0.014 0.000 3.176 3 T HA 0.250 4.602 4.350 0.002 0.000 0.263 3 T C 0.931 175.615 174.700 -0.027 0.000 1.021 3 T CA -0.544 61.543 62.100 -0.022 0.000 0.905 3 T CB 0.071 68.930 68.868 -0.015 0.000 1.057 3 T HN 0.154 nan 8.240 nan 0.000 0.558 4 R N 2.290 122.777 120.500 -0.022 0.000 2.643 4 R HA 0.323 4.664 4.340 0.002 0.000 0.270 4 R C -2.513 173.743 176.300 -0.072 0.000 1.061 4 R CA -1.404 54.685 56.100 -0.019 0.000 1.107 4 R CB -0.241 30.063 30.300 0.007 0.000 0.999 4 R HN 0.221 nan 8.270 nan 0.000 0.460 5 P HA 0.059 nan 4.420 nan 0.000 0.268 5 P C -0.705 176.285 177.300 -0.518 0.000 1.204 5 P CA 0.121 63.045 63.100 -0.293 0.000 0.768 5 P CB 0.662 32.218 31.700 -0.241 0.000 0.842 6 R N 2.202 122.339 120.500 -0.605 0.000 2.598 6 R HA 0.602 4.944 4.340 0.002 0.000 0.279 6 R C -0.671 175.086 176.300 -0.905 0.000 0.984 6 R CA -0.572 55.207 56.100 -0.535 0.000 0.999 6 R CB 0.545 30.691 30.300 -0.257 0.000 1.114 6 R HN 0.410 nan 8.270 nan 0.000 0.493 7 F N 1.647 121.584 119.950 -0.022 0.000 2.539 7 F HA 0.376 4.905 4.527 0.003 0.000 0.328 7 F C -0.322 175.448 175.800 -0.049 0.000 1.148 7 F CA -0.903 57.077 58.000 -0.035 0.000 0.940 7 F CB 1.399 40.445 39.000 0.077 0.000 1.194 7 F HN 0.147 nan 8.300 nan 0.000 0.438 8 L N 3.540 124.740 121.223 -0.038 0.000 2.341 8 L HA 0.683 5.024 4.340 0.002 0.000 0.278 8 L C -0.873 176.002 176.870 0.008 0.000 1.005 8 L CA -0.510 54.316 54.840 -0.023 0.000 0.818 8 L CB 1.699 43.712 42.059 -0.077 0.000 1.259 8 L HN 0.637 nan 8.230 nan 0.000 0.418 9 Q N 3.428 123.284 119.800 0.093 0.000 2.333 9 Q HA 0.555 4.897 4.340 0.002 0.000 0.268 9 Q C -1.669 174.391 176.000 0.101 0.000 1.007 9 Q CA -0.188 55.700 55.803 0.141 0.000 0.810 9 Q CB 1.559 30.399 28.738 0.170 0.000 1.264 9 Q HN 0.710 nan 8.270 nan 0.000 0.452 10 Q N 2.488 122.346 119.800 0.097 0.000 2.394 10 Q HA 0.551 4.892 4.340 0.002 0.000 0.273 10 Q C -1.305 174.743 176.000 0.081 0.000 1.089 10 Q CA -0.884 54.965 55.803 0.076 0.000 0.812 10 Q CB 2.252 31.019 28.738 0.048 0.000 1.353 10 Q HN 0.620 nan 8.270 nan 0.000 0.438 11 D N 2.022 122.461 120.400 0.066 0.000 2.788 11 D HA 0.304 4.945 4.640 0.002 0.000 0.247 11 D C -1.166 175.086 176.300 -0.080 0.000 1.236 11 D CA -0.426 53.580 54.000 0.011 0.000 0.898 11 D CB 1.875 42.717 40.800 0.071 0.000 1.401 11 D HN 0.247 nan 8.370 nan 0.000 0.549 12 K N 2.186 122.482 120.400 -0.174 0.000 2.413 12 K HA 0.358 4.679 4.320 0.002 0.000 0.257 12 K C -1.115 175.317 176.600 -0.281 0.000 0.946 12 K CA -0.691 55.523 56.287 -0.120 0.000 0.823 12 K CB 1.953 34.444 32.500 -0.014 0.000 1.109 12 K HN 0.305 nan 8.250 nan 0.000 0.427 13 Y N 1.893 122.272 120.300 0.130 0.000 2.417 13 Y HA 0.177 4.731 4.550 0.006 0.000 0.336 13 Y C 0.046 176.078 175.900 0.220 0.000 0.961 13 Y CA -0.624 57.554 58.100 0.129 0.000 1.215 13 Y CB 1.080 39.629 38.460 0.148 0.000 1.120 13 Y HN 0.413 nan 8.280 nan 0.000 0.499 14 E N 2.651 122.958 120.200 0.179 0.000 2.191 14 E HA 0.522 4.873 4.350 0.002 0.000 0.278 14 E C -1.156 175.589 176.600 0.241 0.000 0.972 14 E CA -0.754 55.755 56.400 0.181 0.000 0.804 14 E CB 1.483 31.292 29.700 0.182 0.000 1.110 14 E HN 0.459 nan 8.360 nan 0.000 0.394 15 c N 3.076 121.751 118.600 0.126 0.000 2.346 15 c HA 0.313 4.884 4.570 0.002 0.000 0.326 15 c C -0.483 173.370 174.090 -0.396 0.000 1.224 15 c CA -0.692 55.605 56.329 -0.052 0.000 1.408 15 c CB -0.139 42.330 42.510 -0.068 0.000 2.089 15 c HN 0.699 nan 8.230 nan 0.000 0.456 16 H N 2.543 121.385 119.070 -0.380 0.000 2.504 16 H HA 0.407 4.963 4.556 0.000 0.000 0.322 16 H C -0.987 174.031 175.328 -0.517 0.000 1.055 16 H CA -0.077 55.775 56.048 -0.326 0.000 1.231 16 H CB 1.191 30.929 29.762 -0.039 0.000 1.417 16 H HN 0.503 nan 8.280 nan 0.000 0.472 17 F N 3.009 122.870 119.950 -0.148 0.000 2.436 17 F HA 0.333 4.861 4.527 0.002 0.000 0.340 17 F C -0.362 175.203 175.800 -0.392 0.000 1.113 17 F CA -0.780 57.138 58.000 -0.137 0.000 1.022 17 F CB 0.951 39.885 39.000 -0.110 0.000 1.128 17 F HN 0.334 nan 8.300 nan 0.000 0.466 18 F N 0.893 120.936 119.950 0.156 0.000 2.493 18 F HA 0.493 5.020 4.527 0.000 0.000 0.329 18 F C 0.480 176.319 175.800 0.066 0.000 1.126 18 F CA -1.164 56.895 58.000 0.098 0.000 0.937 18 F CB 1.104 40.139 39.000 0.058 0.000 1.146 18 F HN 0.719 nan 8.300 nan 0.000 0.442 19 N N 1.616 120.426 118.700 0.183 0.000 2.586 19 N HA 0.235 4.976 4.740 0.002 0.000 0.282 19 N C 0.880 176.433 175.510 0.071 0.000 1.171 19 N CA 1.222 54.341 53.050 0.114 0.000 0.733 19 N CB -1.714 36.839 38.487 0.111 0.000 0.910 19 N HN 2.094 nan 8.380 nan 0.000 0.548 20 G N -0.511 108.315 108.800 0.044 0.000 2.556 20 G HA2 -0.025 3.936 3.960 0.002 0.000 0.283 20 G HA3 -0.025 3.936 3.960 0.002 0.000 0.283 20 G C 1.115 175.885 174.900 -0.216 0.000 1.177 20 G CA 2.024 47.094 45.100 -0.051 0.000 0.978 20 G HN 2.521 nan 8.290 nan 0.000 0.554 21 T N -1.934 112.479 114.554 -0.235 0.000 3.228 21 T HA 0.549 4.900 4.350 0.002 0.000 0.278 21 T C 1.272 175.977 174.700 0.007 0.000 1.014 21 T CA 1.095 63.106 62.100 -0.149 0.000 0.904 21 T CB 1.130 69.841 68.868 -0.262 0.000 1.110 21 T HN 0.705 nan 8.240 nan 0.000 0.541 22 E N 1.711 121.929 120.200 0.030 0.000 2.070 22 E HA -0.133 4.218 4.350 0.002 0.000 0.197 22 E C 1.011 177.652 176.600 0.068 0.000 1.004 22 E CA 0.736 57.164 56.400 0.047 0.000 0.805 22 E CB 0.242 29.976 29.700 0.055 0.000 0.744 22 E HN 0.477 nan 8.360 nan 0.000 0.451 23 R N 0.043 120.618 120.500 0.126 0.000 2.513 23 R HA 0.389 4.730 4.340 0.002 0.000 0.301 23 R C -1.812 174.626 176.300 0.230 0.000 0.968 23 R CA -0.466 55.707 56.100 0.121 0.000 0.872 23 R CB 1.813 32.139 30.300 0.044 0.000 1.177 23 R HN -0.069 nan 8.270 nan 0.000 0.444 24 V N 4.573 124.569 119.914 0.138 0.000 2.656 24 V HA 0.543 4.665 4.120 0.002 0.000 0.307 24 V C -0.498 175.654 176.094 0.098 0.000 1.051 24 V CA -0.893 61.460 62.300 0.088 0.000 0.893 24 V CB 1.919 33.751 31.823 0.015 0.000 0.999 24 V HN 0.706 nan 8.190 nan 0.000 0.426 25 R N 3.444 124.021 120.500 0.129 0.000 2.409 25 R HA 0.503 4.845 4.340 0.002 0.000 0.313 25 R C -1.785 174.635 176.300 0.200 0.000 0.953 25 R CA -0.500 55.680 56.100 0.134 0.000 0.849 25 R CB 1.376 31.727 30.300 0.086 0.000 1.171 25 R HN 0.622 nan 8.270 nan 0.000 0.458 26 F N 5.410 125.422 119.950 0.103 0.000 2.404 26 F HA 0.542 5.072 4.527 0.005 0.000 0.339 26 F C -1.514 174.414 175.800 0.214 0.000 1.105 26 F CA -0.823 57.289 58.000 0.188 0.000 1.087 26 F CB 1.027 40.160 39.000 0.222 0.000 1.143 26 F HN 0.435 nan 8.300 nan 0.000 0.491 27 L N 6.395 127.194 121.223 -0.707 0.000 2.464 27 L HA 0.349 4.690 4.340 0.002 0.000 0.266 27 L C -1.629 174.889 176.870 -0.586 0.000 0.965 27 L CA -0.441 54.094 54.840 -0.508 0.000 0.833 27 L CB 1.710 43.664 42.059 -0.173 0.000 1.296 27 L HN 0.765 nan 8.230 nan 0.000 0.405 28 H N 5.046 123.824 119.070 -0.486 0.000 2.551 28 H HA 0.574 5.131 4.556 0.003 0.000 0.321 28 H C -0.963 174.252 175.328 -0.188 0.000 1.028 28 H CA -0.872 54.975 56.048 -0.335 0.000 1.215 28 H CB 0.912 30.652 29.762 -0.036 0.000 1.414 28 H HN 0.565 nan 8.280 nan 0.000 0.480 29 R N 3.982 124.430 120.500 -0.087 0.000 2.387 29 R HA 0.141 4.482 4.340 0.002 0.000 0.314 29 R C -1.057 175.173 176.300 -0.118 0.000 0.958 29 R CA -0.795 55.227 56.100 -0.131 0.000 0.846 29 R CB 1.714 31.978 30.300 -0.061 0.000 1.147 29 R HN 0.650 nan 8.270 nan 0.000 0.447 30 D N 4.276 124.591 120.400 -0.141 0.000 2.256 30 D HA 0.328 4.970 4.640 0.002 0.000 0.240 30 D C -0.840 175.485 176.300 0.042 0.000 1.062 30 D CA -0.490 53.502 54.000 -0.015 0.000 0.832 30 D CB 1.177 41.980 40.800 0.006 0.000 1.135 30 D HN 0.369 nan 8.370 nan 0.000 0.484 31 I N 3.901 124.517 120.570 0.077 0.000 2.436 31 I HA 0.185 4.356 4.170 0.002 0.000 0.289 31 I C -0.998 175.210 176.117 0.151 0.000 1.010 31 I CA -1.009 60.346 61.300 0.092 0.000 1.098 31 I CB 1.818 39.846 38.000 0.048 0.000 1.266 31 I HN 0.304 nan 8.210 nan 0.000 0.434 32 Y N 7.922 128.250 120.300 0.047 0.000 2.353 32 Y HA 0.385 4.936 4.550 0.002 0.000 0.340 32 Y C 0.834 176.769 175.900 0.058 0.000 0.972 32 Y CA -0.239 57.898 58.100 0.062 0.000 1.157 32 Y CB 0.216 38.715 38.460 0.064 0.000 1.157 32 Y HN 0.761 nan 8.280 nan 0.000 0.495 33 N N 2.717 121.121 118.700 -0.493 0.000 2.255 33 N HA -0.379 4.363 4.740 0.002 0.000 0.167 33 N C 0.594 176.012 175.510 -0.153 0.000 0.511 33 N CA 2.042 54.866 53.050 -0.377 0.000 1.462 33 N CB -0.844 37.358 38.487 -0.476 0.000 1.370 33 N HN 0.829 nan 8.380 nan 0.000 0.407 34 Q N 1.718 121.459 119.800 -0.099 0.000 2.149 34 Q HA 0.206 4.548 4.340 0.002 0.000 0.221 34 Q C -0.994 175.006 176.000 0.001 0.000 0.807 34 Q CA 0.116 55.896 55.803 -0.038 0.000 1.000 34 Q CB 0.569 29.286 28.738 -0.035 0.000 1.157 34 Q HN 0.439 nan 8.270 nan 0.000 0.487 35 E N 1.444 121.661 120.200 0.028 0.000 2.145 35 E HA 0.138 4.489 4.350 0.002 0.000 0.270 35 E C -1.126 175.519 176.600 0.076 0.000 0.906 35 E CA -0.331 56.104 56.400 0.058 0.000 0.761 35 E CB 1.675 31.427 29.700 0.086 0.000 1.116 35 E HN 0.142 nan 8.360 nan 0.000 0.408 36 E N 3.980 124.210 120.200 0.050 0.000 2.299 36 E HA -0.059 4.292 4.350 0.002 0.000 0.272 36 E C 0.019 176.652 176.600 0.054 0.000 1.043 36 E CA 0.061 56.487 56.400 0.044 0.000 0.895 36 E CB 0.508 30.219 29.700 0.017 0.000 1.011 36 E HN 0.614 nan 8.360 nan 0.000 0.432 37 D N 4.479 124.920 120.400 0.069 0.000 2.423 37 D HA 0.029 4.670 4.640 0.002 0.000 0.212 37 D C 0.324 176.662 176.300 0.064 0.000 1.060 37 D CA -0.211 53.831 54.000 0.070 0.000 0.872 37 D CB 0.380 41.231 40.800 0.086 0.000 1.012 37 D HN 0.274 nan 8.370 nan 0.000 0.503 38 L N 0.515 121.772 121.223 0.056 0.000 2.445 38 L HA 0.523 4.864 4.340 0.002 0.000 0.262 38 L C -1.513 175.372 176.870 0.024 0.000 0.974 38 L CA -0.610 54.283 54.840 0.088 0.000 0.822 38 L CB 2.577 44.719 42.059 0.140 0.000 1.339 38 L HN -0.033 nan 8.230 nan 0.000 0.409 39 R N 3.590 124.127 120.500 0.063 0.000 2.626 39 R HA 0.498 4.839 4.340 0.002 0.000 0.274 39 R C -2.278 173.952 176.300 -0.117 0.000 1.031 39 R CA -0.604 55.464 56.100 -0.054 0.000 0.898 39 R CB 1.625 31.882 30.300 -0.072 0.000 1.222 39 R HN 0.615 nan 8.270 nan 0.000 0.455 40 F N 3.966 123.663 119.950 -0.422 0.000 2.445 40 F HA 0.364 4.892 4.527 0.001 0.000 0.348 40 F C -1.114 174.497 175.800 -0.316 0.000 1.125 40 F CA -0.727 56.917 58.000 -0.593 0.000 0.983 40 F CB 1.374 39.731 39.000 -1.071 0.000 1.198 40 F HN 0.439 nan 8.300 nan 0.000 0.436 41 D N 3.454 123.445 120.400 -0.682 0.000 2.303 41 D HA 0.141 4.782 4.640 0.002 0.000 0.236 41 D C 0.970 176.936 176.300 -0.556 0.000 1.068 41 D CA 0.024 53.767 54.000 -0.429 0.000 0.830 41 D CB 2.045 42.664 40.800 -0.301 0.000 1.109 41 D HN 0.621 nan 8.370 nan 0.000 0.496 42 S N 2.762 118.381 115.700 -0.135 0.000 2.440 42 S HA -0.197 4.275 4.470 0.002 0.000 0.238 42 S C 1.001 175.552 174.600 -0.082 0.000 1.010 42 S CA 0.872 59.105 58.200 0.055 0.000 0.972 42 S CB 0.054 63.442 63.200 0.314 0.000 0.774 42 S HN 0.462 nan 8.310 nan 0.000 0.501 43 D N 0.970 121.292 120.400 -0.130 0.000 2.277 43 D HA 0.083 4.725 4.640 0.002 0.000 0.208 43 D C 1.853 178.064 176.300 -0.149 0.000 0.962 43 D CA 0.559 54.488 54.000 -0.117 0.000 0.865 43 D CB -0.005 40.725 40.800 -0.117 0.000 0.939 43 D HN 0.424 nan 8.370 nan 0.000 0.510 44 V N -0.593 119.177 119.914 -0.239 0.000 2.685 44 V HA 0.208 4.329 4.120 0.002 0.000 0.244 44 V C 1.976 177.940 176.094 -0.217 0.000 1.054 44 V CA 1.146 63.312 62.300 -0.224 0.000 1.076 44 V CB 0.052 31.717 31.823 -0.264 0.000 0.725 44 V HN 0.333 nan 8.190 nan 0.000 0.467 45 G N 1.074 109.667 108.800 -0.345 0.000 2.194 45 G HA2 -0.217 3.744 3.960 0.002 0.000 0.236 45 G HA3 -0.217 3.744 3.960 0.002 0.000 0.236 45 G C 0.101 174.957 174.900 -0.073 0.000 0.987 45 G CA 0.360 45.365 45.100 -0.159 0.000 0.635 45 G HN 0.720 nan 8.290 nan 0.000 0.520 46 E N -1.217 118.829 120.200 -0.257 0.000 2.430 46 E HA 0.637 4.988 4.350 0.002 0.000 0.279 46 E C -1.009 175.595 176.600 0.006 0.000 1.003 46 E CA -1.401 55.047 56.400 0.080 0.000 0.801 46 E CB 0.855 30.648 29.700 0.155 0.000 1.313 46 E HN 0.118 nan 8.360 nan 0.000 0.459 47 Y N 0.658 121.155 120.300 0.330 0.000 2.397 47 Y HA 0.332 4.882 4.550 0.000 0.000 0.335 47 Y C 0.476 176.466 175.900 0.151 0.000 1.213 47 Y CA 0.317 58.595 58.100 0.297 0.000 1.391 47 Y CB 0.929 39.647 38.460 0.431 0.000 1.293 47 Y HN 0.221 nan 8.280 nan 0.000 0.557 48 R N 1.520 122.162 120.500 0.235 0.000 2.584 48 R HA 0.608 4.950 4.340 0.002 0.000 0.276 48 R C -1.267 175.110 176.300 0.128 0.000 1.046 48 R CA -1.138 55.044 56.100 0.137 0.000 0.906 48 R CB 1.813 32.139 30.300 0.043 0.000 1.215 48 R HN 0.712 nan 8.270 nan 0.000 0.449 49 A N 2.229 125.115 122.820 0.110 0.000 2.409 49 A HA 0.284 4.606 4.320 0.002 0.000 0.267 49 A C 1.048 178.664 177.584 0.053 0.000 1.127 49 A CA -0.391 51.698 52.037 0.087 0.000 0.795 49 A CB 0.521 19.564 19.000 0.072 0.000 1.061 49 A HN 0.535 nan 8.150 nan 0.000 0.502 50 V N 2.237 122.178 119.914 0.045 0.000 2.725 50 V HA 0.041 4.162 4.120 0.002 0.000 0.247 50 V C 1.371 177.483 176.094 0.030 0.000 1.058 50 V CA 1.869 64.185 62.300 0.028 0.000 1.080 50 V CB -0.909 30.926 31.823 0.021 0.000 0.713 50 V HN 1.042 nan 8.190 nan 0.000 0.465 51 T N -4.374 110.202 114.554 0.038 0.000 2.887 51 T HA 0.376 4.727 4.350 0.002 0.000 0.292 51 T C 0.618 175.337 174.700 0.032 0.000 1.087 51 T CA -0.571 61.550 62.100 0.036 0.000 1.009 51 T CB 2.299 71.194 68.868 0.046 0.000 1.203 51 T HN -0.078 nan 8.240 nan 0.000 0.518 52 E N -0.092 120.123 120.200 0.024 0.000 2.171 52 E HA -0.093 4.258 4.350 0.002 0.000 0.197 52 E C 1.830 178.433 176.600 0.004 0.000 0.997 52 E CA 0.794 57.203 56.400 0.013 0.000 0.810 52 E CB -0.306 29.398 29.700 0.008 0.000 0.738 52 E HN 0.511 nan 8.360 nan 0.000 0.467 53 L N 0.085 121.310 121.223 0.002 0.000 2.187 53 L HA -0.092 4.249 4.340 0.002 0.000 0.213 53 L C 2.098 178.960 176.870 -0.012 0.000 1.100 53 L CA 1.820 56.644 54.840 -0.027 0.000 0.765 53 L CB -0.717 41.319 42.059 -0.039 0.000 0.904 53 L HN 0.129 nan 8.230 nan 0.000 0.437 54 G N -2.354 106.461 108.800 0.025 0.000 2.939 54 G HA2 -0.096 3.865 3.960 0.002 0.000 0.210 54 G HA3 -0.096 3.865 3.960 0.002 0.000 0.210 54 G C 1.692 176.627 174.900 0.058 0.000 1.160 54 G CA 0.189 45.321 45.100 0.054 0.000 0.770 54 G HN 0.250 nan 8.290 nan 0.000 0.543 55 R N 0.973 121.494 120.500 0.035 0.000 2.094 55 R HA -0.113 4.228 4.340 0.002 0.000 0.239 55 R C -0.259 176.052 176.300 0.018 0.000 1.137 55 R CA 2.004 58.124 56.100 0.033 0.000 0.943 55 R CB -0.749 29.561 30.300 0.016 0.000 0.850 55 R HN 0.262 nan 8.270 nan 0.000 0.433 56 P HA -0.134 nan 4.420 nan 0.000 0.215 56 P C 0.304 177.563 177.300 -0.067 0.000 1.153 56 P CA 1.461 64.532 63.100 -0.048 0.000 0.853 56 P CB -0.038 31.614 31.700 -0.080 0.000 0.788 57 D N -0.694 119.680 120.400 -0.043 0.000 2.117 57 D HA -0.092 4.549 4.640 0.002 0.000 0.198 57 D C 2.034 178.346 176.300 0.020 0.000 0.982 57 D CA 1.465 55.425 54.000 -0.066 0.000 0.828 57 D CB -0.778 40.096 40.800 0.123 0.000 0.967 57 D HN 0.048 nan 8.370 nan 0.000 0.464 58 A N 1.472 124.378 122.820 0.143 0.000 1.908 58 A HA -0.238 4.083 4.320 0.002 0.000 0.218 58 A C 2.063 179.748 177.584 0.169 0.000 1.181 58 A CA 1.620 53.801 52.037 0.240 0.000 0.627 58 A CB -0.572 18.561 19.000 0.222 0.000 0.818 58 A HN 0.249 nan 8.150 nan 0.000 0.445 59 E N -1.835 118.414 120.200 0.081 0.000 2.072 59 E HA -0.204 4.147 4.350 0.002 0.000 0.191 59 E C 1.937 178.544 176.600 0.012 0.000 0.985 59 E CA 1.450 57.882 56.400 0.052 0.000 0.801 59 E CB -0.335 29.381 29.700 0.028 0.000 0.750 59 E HN 0.796 nan 8.360 nan 0.000 0.452 60 Y N 0.249 120.418 120.300 -0.219 0.000 2.133 60 Y HA -0.213 4.337 4.550 0.001 0.000 0.287 60 Y C 1.781 177.490 175.900 -0.320 0.000 1.134 60 Y CA 1.539 59.412 58.100 -0.378 0.000 1.133 60 Y CB -0.548 37.494 38.460 -0.698 0.000 0.987 60 Y HN 0.046 nan 8.280 nan 0.000 0.502 61 W N 0.751 121.973 121.300 -0.130 0.000 2.342 61 W HA -0.232 4.428 4.660 -0.000 0.000 0.297 61 W C 2.194 178.733 176.519 0.033 0.000 1.213 61 W CA 0.780 58.010 57.345 -0.192 0.000 1.251 61 W CB -0.446 28.839 29.460 -0.292 0.000 1.136 61 W HN 0.063 nan 8.180 nan 0.000 0.526 62 N N 0.143 119.026 118.700 0.305 0.000 2.223 62 N HA -0.145 4.596 4.740 0.002 0.000 0.185 62 N C 1.731 177.324 175.510 0.138 0.000 1.016 62 N CA 1.836 55.057 53.050 0.286 0.000 0.863 62 N CB -0.907 37.726 38.487 0.244 0.000 0.983 62 N HN 0.114 nan 8.380 nan 0.000 0.429 63 S N 0.034 115.735 115.700 0.002 0.000 2.607 63 S HA 0.028 4.500 4.470 0.002 0.000 0.224 63 S C 0.405 174.954 174.600 -0.086 0.000 0.969 63 S CA 0.152 58.319 58.200 -0.056 0.000 0.927 63 S CB 0.039 63.169 63.200 -0.116 0.000 0.772 63 S HN 0.059 nan 8.310 nan 0.000 0.533 64 Q N 1.306 121.086 119.800 -0.032 0.000 2.636 64 Q HA 0.386 4.727 4.340 0.002 0.000 0.233 64 Q C 1.259 177.352 176.000 0.155 0.000 1.143 64 Q CA 0.155 55.973 55.803 0.025 0.000 0.969 64 Q CB 0.741 29.502 28.738 0.040 0.000 1.185 64 Q HN 0.577 nan 8.270 nan 0.000 0.546 65 K N 2.299 122.756 120.400 0.096 0.000 2.032 65 K HA -0.286 4.035 4.320 0.002 0.000 0.218 65 K C 1.344 178.006 176.600 0.104 0.000 1.054 65 K CA 2.458 58.802 56.287 0.096 0.000 0.941 65 K CB -0.900 31.636 32.500 0.060 0.000 0.720 65 K HN 0.463 nan 8.250 nan 0.000 0.449 66 D N -1.088 119.372 120.400 0.100 0.000 2.103 66 D HA -0.108 4.533 4.640 0.002 0.000 0.190 66 D C 1.729 178.096 176.300 0.112 0.000 0.997 66 D CA 1.884 55.938 54.000 0.090 0.000 0.833 66 D CB -0.301 40.554 40.800 0.091 0.000 0.961 66 D HN 0.462 nan 8.370 nan 0.000 0.447 67 F N 0.674 120.641 119.950 0.028 0.000 2.065 67 F HA -0.195 4.332 4.527 0.001 0.000 0.298 67 F C 1.992 177.803 175.800 0.018 0.000 1.112 67 F CA 1.002 59.013 58.000 0.017 0.000 1.212 67 F CB -0.502 38.543 39.000 0.075 0.000 0.975 67 F HN -0.040 nan 8.300 nan 0.000 0.476 68 L N 0.635 121.935 121.223 0.129 0.000 2.127 68 L HA -0.202 4.139 4.340 0.002 0.000 0.211 68 L C 2.279 179.126 176.870 -0.037 0.000 1.089 68 L CA 1.762 56.647 54.840 0.074 0.000 0.757 68 L CB -0.852 41.349 42.059 0.237 0.000 0.899 68 L HN 0.115 nan 8.230 nan 0.000 0.434 69 E N -0.465 119.719 120.200 -0.027 0.000 2.107 69 E HA -0.165 4.186 4.350 0.002 0.000 0.191 69 E C 1.891 178.415 176.600 -0.126 0.000 0.982 69 E CA 1.074 57.451 56.400 -0.038 0.000 0.809 69 E CB -0.341 29.353 29.700 -0.010 0.000 0.756 69 E HN 0.522 nan 8.360 nan 0.000 0.459 70 D N 0.551 120.827 120.400 -0.206 0.000 2.097 70 D HA -0.127 4.514 4.640 0.002 0.000 0.195 70 D C 1.901 177.954 176.300 -0.412 0.000 0.989 70 D CA 0.799 54.630 54.000 -0.282 0.000 0.827 70 D CB -0.125 40.491 40.800 -0.308 0.000 0.966 70 D HN 0.013 nan 8.370 nan 0.000 0.456 71 R N 0.501 120.644 120.500 -0.596 0.000 2.152 71 R HA 0.020 4.362 4.340 0.002 0.000 0.232 71 R C 2.162 178.177 176.300 -0.474 0.000 1.117 71 R CA 0.457 56.097 56.100 -0.767 0.000 0.981 71 R CB -0.220 29.351 30.300 -1.215 0.000 0.870 71 R HN 0.251 nan 8.270 nan 0.000 0.451 72 R N -0.184 120.210 120.500 -0.177 0.000 2.236 72 R HA 0.065 4.406 4.340 0.002 0.000 0.208 72 R C 1.707 177.991 176.300 -0.027 0.000 1.036 72 R CA 0.946 57.084 56.100 0.063 0.000 1.001 72 R CB 0.111 30.471 30.300 0.101 0.000 0.896 72 R HN 0.090 nan 8.270 nan 0.000 0.464 73 A N 0.167 122.908 122.820 -0.132 0.000 2.308 73 A HA 0.274 4.595 4.320 0.002 0.000 0.217 73 A C 1.999 179.479 177.584 -0.174 0.000 1.216 73 A CA 0.561 52.529 52.037 -0.115 0.000 0.864 73 A CB 0.037 18.975 19.000 -0.104 0.000 0.902 73 A HN 0.286 nan 8.150 nan 0.000 0.499 74 A N 0.575 123.181 122.820 -0.356 0.000 1.917 74 A HA -0.131 4.190 4.320 0.002 0.000 0.219 74 A C 2.256 179.704 177.584 -0.227 0.000 1.182 74 A CA 2.271 53.990 52.037 -0.528 0.000 0.633 74 A CB -1.388 16.695 19.000 -1.528 0.000 0.819 74 A HN 1.173 nan 8.150 nan 0.000 0.448 75 V N -1.855 117.991 119.914 -0.112 0.000 2.439 75 V HA -0.294 3.828 4.120 0.002 0.000 0.253 75 V C 1.604 177.739 176.094 0.069 0.000 1.074 75 V CA 2.562 64.898 62.300 0.060 0.000 1.076 75 V CB -0.797 31.083 31.823 0.095 0.000 0.664 75 V HN 0.504 nan 8.190 nan 0.000 0.461 76 D N 0.782 121.202 120.400 0.033 0.000 2.468 76 D HA -0.021 4.620 4.640 0.002 0.000 0.243 76 D C 2.519 178.864 176.300 0.074 0.000 0.994 76 D CA 2.002 56.036 54.000 0.057 0.000 0.932 76 D CB -0.429 40.391 40.800 0.032 0.000 1.078 76 D HN 0.685 nan 8.370 nan 0.000 0.473 77 T N -1.449 113.119 114.554 0.025 0.000 2.915 77 T HA -0.163 4.188 4.350 0.002 0.000 0.269 77 T C 1.832 176.578 174.700 0.076 0.000 1.071 77 T CA 0.868 62.978 62.100 0.017 0.000 1.132 77 T CB -0.185 68.648 68.868 -0.058 0.000 0.878 77 T HN 0.115 nan 8.240 nan 0.000 0.479 78 Y N 0.037 120.299 120.300 -0.063 0.000 2.583 78 Y HA 0.279 4.830 4.550 0.001 0.000 0.270 78 Y C 2.564 178.555 175.900 0.151 0.000 1.113 78 Y CA -0.527 57.562 58.100 -0.017 0.000 1.307 78 Y CB -0.352 38.013 38.460 -0.157 0.000 1.369 78 Y HN 0.209 nan 8.280 nan 0.000 0.506 79 c N 1.773 120.425 118.600 0.086 0.000 2.413 79 c HA -0.140 4.431 4.570 0.002 0.000 0.278 79 c C 2.687 177.000 174.090 0.371 0.000 1.224 79 c CA 1.673 58.096 56.329 0.156 0.000 1.732 79 c CB -1.214 41.388 42.510 0.154 0.000 2.050 79 c HN 0.526 nan 8.230 nan 0.000 0.463 80 R N -0.519 120.158 120.500 0.295 0.000 2.092 80 R HA -0.138 4.204 4.340 0.002 0.000 0.231 80 R C 2.094 178.505 176.300 0.185 0.000 1.119 80 R CA 1.703 57.955 56.100 0.253 0.000 0.970 80 R CB -0.619 29.772 30.300 0.151 0.000 0.864 80 R HN 0.728 nan 8.270 nan 0.000 0.440 81 H N 1.272 120.394 119.070 0.086 0.000 2.267 81 H HA -0.093 4.464 4.556 0.002 0.000 0.297 81 H C 1.789 177.134 175.328 0.027 0.000 1.080 81 H CA 2.112 58.190 56.048 0.049 0.000 1.278 81 H CB -0.028 29.755 29.762 0.035 0.000 1.365 81 H HN 0.075 nan 8.280 nan 0.000 0.489 82 N N -0.402 118.364 118.700 0.111 0.000 2.120 82 N HA -0.198 4.543 4.740 0.002 0.000 0.188 82 N C 1.776 177.234 175.510 -0.087 0.000 1.024 82 N CA 1.360 54.415 53.050 0.008 0.000 0.852 82 N CB -0.778 37.683 38.487 -0.043 0.000 1.003 82 N HN 0.480 nan 8.380 nan 0.000 0.424 83 Y N 1.320 121.507 120.300 -0.189 0.000 2.181 83 Y HA -0.107 4.444 4.550 0.001 0.000 0.288 83 Y C 2.307 178.008 175.900 -0.333 0.000 1.146 83 Y CA 1.844 59.691 58.100 -0.422 0.000 1.164 83 Y CB -0.668 37.339 38.460 -0.755 0.000 0.982 83 Y HN 0.032 nan 8.280 nan 0.000 0.515 84 G N -0.690 108.095 108.800 -0.026 0.000 2.418 84 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 84 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 84 G C 1.698 176.468 174.900 -0.217 0.000 1.158 84 G CA 1.272 46.316 45.100 -0.094 0.000 0.771 84 G HN 0.362 nan 8.290 nan 0.000 0.545 85 V N 1.097 120.857 119.914 -0.258 0.000 2.358 85 V HA -0.004 4.117 4.120 0.002 0.000 0.246 85 V C 2.903 178.869 176.094 -0.214 0.000 1.047 85 V CA 2.051 64.234 62.300 -0.196 0.000 1.035 85 V CB -0.565 31.169 31.823 -0.149 0.000 0.658 85 V HN 0.454 nan 8.190 nan 0.000 0.452 86 G N -1.351 107.211 108.800 -0.397 0.000 2.838 86 G HA2 -0.081 3.880 3.960 0.002 0.000 0.210 86 G HA3 -0.081 3.880 3.960 0.002 0.000 0.210 86 G C 1.337 175.645 174.900 -0.987 0.000 1.153 86 G CA 0.509 45.125 45.100 -0.808 0.000 0.778 86 G HN 0.531 nan 8.290 nan 0.000 0.539 87 E N 1.855 121.598 120.200 -0.761 0.000 2.086 87 E HA -0.303 4.048 4.350 0.002 0.000 0.205 87 E C 2.658 178.967 176.600 -0.484 0.000 1.027 87 E CA 2.046 58.013 56.400 -0.721 0.000 0.830 87 E CB -0.229 29.100 29.700 -0.619 0.000 0.751 87 E HN 0.486 nan 8.360 nan 0.000 0.456 88 S N 0.320 115.811 115.700 -0.348 0.000 2.374 88 S HA -0.222 4.249 4.470 0.002 0.000 0.227 88 S C 1.639 176.182 174.600 -0.096 0.000 1.037 88 S CA 1.655 59.764 58.200 -0.150 0.000 1.024 88 S CB -0.807 62.387 63.200 -0.010 0.000 0.861 88 S HN 0.519 nan 8.310 nan 0.000 0.456 89 F N 1.375 121.218 119.950 -0.178 0.000 2.668 89 F HA 0.558 5.086 4.527 0.002 0.000 0.301 89 F C 1.256 176.906 175.800 -0.249 0.000 1.106 89 F CA -0.101 57.769 58.000 -0.217 0.000 1.289 89 F CB -0.325 38.513 39.000 -0.269 0.000 1.006 89 F HN 0.339 nan 8.300 nan 0.000 0.535 90 T N -3.918 110.392 114.554 -0.408 0.000 3.425 90 T HA 0.112 4.463 4.350 0.002 0.000 0.225 90 T C 1.476 176.171 174.700 -0.009 0.000 0.992 90 T CA 0.808 62.816 62.100 -0.154 0.000 1.174 90 T CB -0.754 67.969 68.868 -0.242 0.000 1.240 90 T HN -0.059 nan 8.240 nan 0.000 0.350 91 V N 2.415 122.220 119.914 -0.181 0.000 2.392 91 V HA -0.134 3.987 4.120 0.002 0.000 0.249 91 V C 2.485 178.573 176.094 -0.011 0.000 1.059 91 V CA 2.091 64.328 62.300 -0.106 0.000 1.051 91 V CB -0.875 30.778 31.823 -0.283 0.000 0.658 91 V HN 0.562 nan 8.190 nan 0.000 0.455 92 Q N -0.913 118.858 119.800 -0.049 0.000 2.319 92 Q HA 0.104 4.445 4.340 0.002 0.000 0.202 92 Q C 1.128 177.171 176.000 0.070 0.000 0.896 92 Q CA -0.260 55.548 55.803 0.008 0.000 0.942 92 Q CB 0.257 28.977 28.738 -0.030 0.000 1.083 92 Q HN 0.516 nan 8.270 nan 0.000 0.510 93 R N 1.529 122.094 120.500 0.108 0.000 2.522 93 R HA 0.127 4.469 4.340 0.002 0.000 0.284 93 R C -0.745 175.736 176.300 0.303 0.000 1.032 93 R CA 0.572 56.753 56.100 0.135 0.000 1.049 93 R CB 0.433 30.733 30.300 -0.001 0.000 0.956 93 R HN -0.003 nan 8.270 nan 0.000 0.422 94 R N 3.316 123.964 120.500 0.247 0.000 2.518 94 R HA 0.287 4.628 4.340 0.002 0.000 0.287 94 R C -1.698 174.758 176.300 0.260 0.000 1.135 94 R CA -0.644 55.646 56.100 0.316 0.000 0.967 94 R CB 2.332 32.767 30.300 0.225 0.000 1.212 94 R HN 0.334 nan 8.270 nan 0.000 0.422 95 V N 2.381 122.495 119.914 0.333 0.000 2.443 95 V HA 0.242 4.363 4.120 0.002 0.000 0.293 95 V C 0.135 176.331 176.094 0.170 0.000 1.021 95 V CA -0.852 61.582 62.300 0.223 0.000 0.848 95 V CB 1.637 33.589 31.823 0.215 0.000 0.998 95 V HN 0.683 nan 8.190 nan 0.000 0.424 96 E N 6.033 126.296 120.200 0.105 0.000 2.414 96 E HA 0.166 4.517 4.350 0.002 0.000 0.263 96 E C -2.345 174.262 176.600 0.011 0.000 1.000 96 E CA -1.327 55.092 56.400 0.031 0.000 0.914 96 E CB 1.000 30.729 29.700 0.048 0.000 0.948 96 E HN 0.422 nan 8.360 nan 0.000 0.444 97 P HA 0.103 nan 4.420 nan 0.000 0.275 97 P C -1.336 175.986 177.300 0.036 0.000 1.228 97 P CA -0.079 63.033 63.100 0.021 0.000 0.786 97 P CB 0.565 32.165 31.700 -0.167 0.000 0.927 98 K N 2.107 122.556 120.400 0.082 0.000 2.316 98 K HA 0.394 4.715 4.320 0.002 0.000 0.267 98 K C -1.198 175.440 176.600 0.063 0.000 1.025 98 K CA -0.544 55.779 56.287 0.061 0.000 0.896 98 K CB 0.391 32.931 32.500 0.066 0.000 1.124 98 K HN 0.140 nan 8.250 nan 0.000 0.451 99 V N 3.745 123.681 119.914 0.037 0.000 2.427 99 V HA 0.501 4.622 4.120 0.002 0.000 0.286 99 V C -0.157 175.975 176.094 0.062 0.000 1.034 99 V CA -0.660 61.659 62.300 0.030 0.000 0.893 99 V CB 1.340 33.152 31.823 -0.019 0.000 0.982 99 V HN 0.963 nan 8.190 nan 0.000 0.452 100 T N 1.471 116.085 114.554 0.101 0.000 2.933 100 T HA 0.774 5.125 4.350 0.002 0.000 0.305 100 T C -1.055 173.779 174.700 0.223 0.000 1.092 100 T CA -0.678 61.522 62.100 0.167 0.000 1.008 100 T CB 1.746 70.728 68.868 0.191 0.000 1.102 100 T HN 0.298 nan 8.240 nan 0.000 0.469 101 V N 3.936 123.999 119.914 0.249 0.000 2.555 101 V HA 0.872 4.993 4.120 0.002 0.000 0.302 101 V C -1.139 175.129 176.094 0.289 0.000 1.038 101 V CA -0.810 61.608 62.300 0.195 0.000 0.887 101 V CB 1.073 33.019 31.823 0.204 0.000 0.991 101 V HN 1.103 nan 8.190 nan 0.000 0.434 102 Y N 3.367 123.650 120.300 -0.029 0.000 2.662 102 Y HA 0.714 5.265 4.550 0.002 0.000 0.334 102 Y C -3.256 172.527 175.900 -0.195 0.000 1.185 102 Y CA -2.764 55.292 58.100 -0.073 0.000 1.074 102 Y CB 1.352 39.824 38.460 0.021 0.000 1.330 102 Y HN 0.428 nan 8.280 nan 0.000 0.458 103 P HA 0.329 nan 4.420 nan 0.000 0.279 103 P C -0.220 177.061 177.300 -0.031 0.000 1.239 103 P CA 0.228 63.200 63.100 -0.214 0.000 0.789 103 P CB 1.412 33.042 31.700 -0.118 0.000 0.933 104 A N 4.448 127.202 122.820 -0.111 0.000 2.587 104 A HA -0.062 4.259 4.320 0.002 0.000 0.233 104 A C 1.435 179.052 177.584 0.055 0.000 1.049 104 A CA 0.184 52.214 52.037 -0.011 0.000 0.754 104 A CB -0.275 18.690 19.000 -0.058 0.000 0.977 104 A HN 0.512 nan 8.150 nan 0.000 0.509 105 R N 0.509 121.068 120.500 0.098 0.000 2.307 105 R HA 0.022 4.363 4.340 0.002 0.000 0.199 105 R C -0.372 175.953 176.300 0.042 0.000 1.000 105 R CA 0.837 56.982 56.100 0.074 0.000 1.023 105 R CB -0.026 30.319 30.300 0.075 0.000 0.908 105 R HN 0.665 nan 8.270 nan 0.000 0.473 106 T N 1.254 115.826 114.554 0.029 0.000 2.928 106 T HA 0.278 4.629 4.350 0.002 0.000 0.296 106 T C -0.845 173.856 174.700 0.002 0.000 1.000 106 T CA -0.725 61.384 62.100 0.016 0.000 0.989 106 T CB 2.467 71.344 68.868 0.015 0.000 1.005 106 T HN -0.099 nan 8.240 nan 0.000 0.442 107 Q N 2.055 121.856 119.800 0.002 0.000 2.375 107 Q HA 0.612 4.953 4.340 0.002 0.000 0.271 107 Q C -0.617 175.384 176.000 0.000 0.000 1.074 107 Q CA -0.835 54.965 55.803 -0.005 0.000 0.808 107 Q CB 2.546 31.283 28.738 -0.001 0.000 1.327 107 Q HN 0.839 nan 8.270 nan 0.000 0.441 108 T N -2.790 111.762 114.554 -0.003 0.000 2.824 108 T HA 0.780 5.131 4.350 0.002 0.000 0.282 108 T C 0.159 174.868 174.700 0.013 0.000 0.993 108 T CA -0.305 61.797 62.100 0.002 0.000 0.967 108 T CB 1.111 69.976 68.868 -0.005 0.000 0.960 108 T HN 1.252 nan 8.240 nan 0.000 0.441 109 L N -1.628 119.612 121.223 0.028 0.000 1.997 109 L HA 0.403 4.744 4.340 0.002 0.000 0.543 109 L C -0.014 176.891 176.870 0.059 0.000 1.001 109 L CA 0.317 55.194 54.840 0.063 0.000 1.210 109 L CB -2.301 39.821 42.059 0.105 0.000 1.886 109 L HN 1.933 nan 8.230 nan 0.000 0.996 110 Q N 0.405 120.228 119.800 0.037 0.000 2.788 110 Q HA 0.826 5.167 4.340 0.002 0.000 0.285 110 Q C 0.908 176.903 176.000 -0.008 0.000 1.063 110 Q CA 1.380 57.194 55.803 0.019 0.000 0.958 110 Q CB 0.129 28.874 28.738 0.012 0.000 1.211 110 Q HN 3.007 nan 8.270 nan 0.000 0.478 111 H N -1.957 117.096 119.070 -0.029 0.000 3.170 111 H HA 0.193 4.750 4.556 0.002 0.000 0.215 111 H C 0.428 175.674 175.328 -0.137 0.000 1.055 111 H CA 0.507 56.497 56.048 -0.097 0.000 0.998 111 H CB -0.019 29.646 29.762 -0.163 0.000 1.059 111 H HN 0.646 nan 8.280 nan 0.000 0.700 112 H N 0.382 119.440 119.070 -0.020 0.000 2.500 112 H HA 0.503 5.060 4.556 0.002 0.000 0.351 112 H C -0.572 174.722 175.328 -0.057 0.000 1.281 112 H CA -0.101 55.923 56.048 -0.040 0.000 1.368 112 H CB 1.474 31.204 29.762 -0.053 0.000 1.616 112 H HN 0.657 nan 8.280 nan 0.000 0.591 113 N N 0.924 119.653 118.700 0.050 0.000 2.519 113 N HA 0.104 4.846 4.740 0.002 0.000 0.291 113 N C -1.622 173.757 175.510 -0.218 0.000 1.107 113 N CA -0.554 52.449 53.050 -0.078 0.000 0.904 113 N CB 1.387 39.829 38.487 -0.075 0.000 1.500 113 N HN 0.107 nan 8.380 nan 0.000 0.510 114 L N 4.702 125.797 121.223 -0.213 0.000 2.295 114 L HA 0.437 4.778 4.340 0.002 0.000 0.288 114 L C -1.283 175.349 176.870 -0.397 0.000 1.079 114 L CA -0.236 54.437 54.840 -0.279 0.000 0.830 114 L CB 0.335 42.283 42.059 -0.184 0.000 1.200 114 L HN 0.482 nan 8.230 nan 0.000 0.438 115 L N 5.758 126.640 121.223 -0.568 0.000 2.312 115 L HA 0.504 4.845 4.340 0.002 0.000 0.281 115 L C -0.233 176.381 176.870 -0.427 0.000 1.070 115 L CA -0.101 54.324 54.840 -0.693 0.000 0.805 115 L CB 1.707 43.127 42.059 -1.064 0.000 1.174 115 L HN 0.251 nan 8.230 nan 0.000 0.434 116 V N 1.985 121.642 119.914 -0.429 0.000 2.448 116 V HA 0.338 4.459 4.120 0.002 0.000 0.295 116 V C -0.537 175.417 176.094 -0.234 0.000 1.025 116 V CA -0.669 61.408 62.300 -0.371 0.000 0.859 116 V CB 1.797 33.146 31.823 -0.791 0.000 0.988 116 V HN 0.882 nan 8.190 nan 0.000 0.431 117 c N 4.962 123.583 118.600 0.036 0.000 2.264 117 c HA 0.646 5.217 4.570 0.002 0.000 0.322 117 c C 0.594 174.657 174.090 -0.045 0.000 1.210 117 c CA -0.275 56.007 56.329 -0.078 0.000 1.539 117 c CB -0.005 42.267 42.510 -0.397 0.000 2.167 117 c HN 0.898 nan 8.230 nan 0.000 0.463 118 S N 4.342 120.065 115.700 0.038 0.000 2.438 118 S HA 0.647 5.118 4.470 0.002 0.000 0.293 118 S C -0.560 174.103 174.600 0.104 0.000 1.141 118 S CA -0.401 57.872 58.200 0.122 0.000 1.080 118 S CB 0.652 64.016 63.200 0.273 0.000 0.978 118 S HN 0.702 nan 8.310 nan 0.000 0.479 119 V N 7.326 127.313 119.914 0.123 0.000 2.293 119 V HA 0.463 4.584 4.120 0.002 0.000 0.275 119 V C -0.158 176.131 176.094 0.324 0.000 1.021 119 V CA -0.953 61.438 62.300 0.151 0.000 0.815 119 V CB 0.827 32.675 31.823 0.042 0.000 1.025 119 V HN 0.788 nan 8.190 nan 0.000 0.448 120 N N 3.004 121.853 118.700 0.248 0.000 2.384 120 N HA 0.488 5.229 4.740 0.002 0.000 0.301 120 N C 0.984 176.608 175.510 0.189 0.000 1.133 120 N CA 0.212 53.384 53.050 0.204 0.000 0.853 120 N CB 2.087 40.644 38.487 0.118 0.000 1.241 120 N HN 0.917 nan 8.380 nan 0.000 0.502 121 G N 0.991 109.834 108.800 0.072 0.000 2.249 121 G HA2 -0.258 3.704 3.960 0.002 0.000 0.273 121 G HA3 -0.258 3.704 3.960 0.002 0.000 0.273 121 G C -0.099 174.868 174.900 0.112 0.000 1.036 121 G CA 0.703 45.831 45.100 0.045 0.000 0.824 121 G HN 0.578 nan 8.290 nan 0.000 0.504 122 F N -1.838 118.173 119.950 0.102 0.000 2.411 122 F HA 0.893 5.421 4.527 0.002 0.000 0.324 122 F C -0.135 175.882 175.800 0.361 0.000 1.086 122 F CA -2.512 55.516 58.000 0.048 0.000 1.028 122 F CB 1.125 39.954 39.000 -0.285 0.000 1.284 122 F HN 0.206 nan 8.300 nan 0.000 0.501 123 Y N 0.706 121.304 120.300 0.498 0.000 2.393 123 Y HA 0.397 4.948 4.550 0.001 0.000 0.320 123 Y C -3.045 173.212 175.900 0.595 0.000 1.241 123 Y CA -2.357 56.091 58.100 0.579 0.000 1.122 123 Y CB 1.794 40.504 38.460 0.416 0.000 1.322 123 Y HN 0.423 nan 8.280 nan 0.000 0.441 124 P HA 0.215 nan 4.420 nan 0.000 0.275 124 P C 0.569 177.743 177.300 -0.210 0.000 1.270 124 P CA 0.750 63.530 63.100 -0.533 0.000 0.791 124 P CB 0.787 32.268 31.700 -0.365 0.000 1.089 125 G N -0.801 107.536 108.800 -0.771 0.000 2.443 125 G HA2 -0.153 3.808 3.960 0.002 0.000 0.219 125 G HA3 -0.153 3.808 3.960 0.002 0.000 0.219 125 G C 0.738 175.428 174.900 -0.349 0.000 1.131 125 G CA 0.420 44.816 45.100 -1.174 0.000 0.775 125 G HN 0.597 nan 8.290 nan 0.000 0.547 126 S N 0.044 115.573 115.700 -0.285 0.000 2.546 126 S HA 0.362 4.833 4.470 0.002 0.000 0.290 126 S C -0.289 174.198 174.600 -0.188 0.000 1.262 126 S CA -0.130 57.943 58.200 -0.212 0.000 1.083 126 S CB -0.156 62.912 63.200 -0.220 0.000 0.859 126 S HN 0.268 nan 8.310 nan 0.000 0.495 127 I N 3.384 123.862 120.570 -0.153 0.000 2.984 127 I HA 0.424 4.595 4.170 0.002 0.000 0.303 127 I C -1.677 174.354 176.117 -0.144 0.000 1.381 127 I CA -0.545 60.648 61.300 -0.177 0.000 0.988 127 I CB 1.932 39.704 38.000 -0.380 0.000 1.307 127 I HN 0.469 nan 8.210 nan 0.000 0.460 128 E N 4.971 125.090 120.200 -0.134 0.000 2.244 128 E HA 0.447 4.799 4.350 0.002 0.000 0.260 128 E C -1.513 175.025 176.600 -0.103 0.000 0.884 128 E CA -0.436 55.908 56.400 -0.093 0.000 0.777 128 E CB 2.564 32.229 29.700 -0.059 0.000 1.197 128 E HN 0.265 nan 8.360 nan 0.000 0.416 129 V N 4.157 124.008 119.914 -0.104 0.000 2.409 129 V HA 0.526 4.648 4.120 0.002 0.000 0.291 129 V C 0.020 176.042 176.094 -0.119 0.000 1.020 129 V CA -0.655 61.562 62.300 -0.139 0.000 0.848 129 V CB 1.565 33.287 31.823 -0.168 0.000 0.990 129 V HN 0.455 nan 8.190 nan 0.000 0.430 130 R N 2.708 123.139 120.500 -0.114 0.000 2.795 130 R HA 0.530 4.871 4.340 0.002 0.000 0.275 130 R C -1.725 174.513 176.300 -0.103 0.000 0.981 130 R CA -0.671 55.387 56.100 -0.070 0.000 0.917 130 R CB 2.503 32.839 30.300 0.059 0.000 1.202 130 R HN 0.598 nan 8.270 nan 0.000 0.469 131 W N 1.410 122.642 121.300 -0.112 0.000 2.512 131 W HA 0.483 5.144 4.660 0.001 0.000 0.335 131 W C -0.683 175.673 176.519 -0.272 0.000 1.088 131 W CA -0.306 57.018 57.345 -0.036 0.000 1.236 131 W CB 1.117 30.565 29.460 -0.021 0.000 1.307 131 W HN 0.326 nan 8.180 nan 0.000 0.567 132 F N 1.876 122.061 119.950 0.392 0.000 2.579 132 F HA 0.308 4.836 4.527 0.002 0.000 0.325 132 F C 0.259 176.144 175.800 0.143 0.000 1.162 132 F CA -1.173 56.950 58.000 0.204 0.000 0.946 132 F CB 1.652 40.723 39.000 0.119 0.000 1.211 132 F HN 0.152 nan 8.300 nan 0.000 0.447 133 R N 3.313 123.890 120.500 0.129 0.000 2.893 133 R HA 0.233 4.574 4.340 0.002 0.000 0.243 133 R C 0.124 176.394 176.300 -0.051 0.000 1.481 133 R CA 0.582 56.593 56.100 -0.148 0.000 1.250 133 R CB -0.605 29.560 30.300 -0.224 0.000 1.213 133 R HN 0.940 nan 8.270 nan 0.000 0.609 134 N N -0.350 118.357 118.700 0.012 0.000 2.366 134 N HA -0.276 4.465 4.740 0.002 0.000 0.211 134 N C -0.462 175.093 175.510 0.076 0.000 1.174 134 N CA 2.233 55.302 53.050 0.031 0.000 2.731 134 N CB -0.860 37.619 38.487 -0.013 0.000 0.831 134 N HN 0.576 nan 8.380 nan 0.000 0.452 135 S N -4.095 111.686 115.700 0.135 0.000 3.750 135 S HA 0.486 4.957 4.470 0.002 0.000 0.117 135 S C -0.545 174.205 174.600 0.250 0.000 0.847 135 S CA 0.296 58.590 58.200 0.158 0.000 0.850 135 S CB -0.556 62.679 63.200 0.058 0.000 1.149 135 S HN 0.878 nan 8.310 nan 0.000 0.694 136 Q N -0.092 119.898 119.800 0.316 0.000 2.483 136 Q HA 0.760 5.102 4.340 0.002 0.000 0.245 136 Q C -0.458 175.557 176.000 0.025 0.000 0.902 136 Q CA 0.055 55.967 55.803 0.182 0.000 0.767 136 Q CB 0.180 28.959 28.738 0.068 0.000 1.341 136 Q HN 1.607 nan 8.270 nan 0.000 0.453 137 E N 0.799 120.851 120.200 -0.248 0.000 2.603 137 E HA 0.430 4.781 4.350 0.002 0.000 0.242 137 E C 0.494 176.903 176.600 -0.317 0.000 1.083 137 E CA 0.331 56.232 56.400 -0.833 0.000 0.950 137 E CB -0.606 28.562 29.700 -0.886 0.000 0.952 137 E HN 1.494 nan 8.360 nan 0.000 0.498 138 E N 2.062 122.143 120.200 -0.198 0.000 2.053 138 E HA 0.384 4.735 4.350 0.002 0.000 0.297 138 E C 1.458 178.020 176.600 -0.063 0.000 1.173 138 E CA 0.405 56.762 56.400 -0.072 0.000 1.219 138 E CB -1.170 28.525 29.700 -0.007 0.000 1.103 138 E HN 0.920 nan 8.360 nan 0.000 0.476 139 K N -0.263 120.086 120.400 -0.085 0.000 2.519 139 K HA 0.434 4.755 4.320 0.002 0.000 0.196 139 K C 1.180 177.759 176.600 -0.034 0.000 1.041 139 K CA 1.100 57.352 56.287 -0.058 0.000 0.954 139 K CB -0.313 32.153 32.500 -0.058 0.000 0.774 139 K HN 1.147 nan 8.250 nan 0.000 0.480 140 A N -1.645 121.152 122.820 -0.038 0.000 2.320 140 A HA 0.642 4.963 4.320 0.002 0.000 0.334 140 A C 1.438 178.989 177.584 -0.055 0.000 1.147 140 A CA -0.036 51.977 52.037 -0.039 0.000 0.820 140 A CB 0.687 19.667 19.000 -0.034 0.000 1.218 140 A HN 1.540 nan 8.150 nan 0.000 0.482 141 G N -0.508 108.253 108.800 -0.065 0.000 2.249 141 G HA2 -0.053 3.908 3.960 0.002 0.000 0.273 141 G HA3 -0.053 3.908 3.960 0.002 0.000 0.273 141 G C -0.132 174.700 174.900 -0.113 0.000 1.036 141 G CA 0.397 45.437 45.100 -0.100 0.000 0.824 141 G HN 1.440 nan 8.290 nan 0.000 0.504 142 V N -0.010 119.868 119.914 -0.060 0.000 2.444 142 V HA 0.644 4.765 4.120 0.002 0.000 0.294 142 V C 0.168 176.264 176.094 0.003 0.000 1.022 142 V CA -0.812 61.480 62.300 -0.014 0.000 0.850 142 V CB 2.009 33.875 31.823 0.072 0.000 0.992 142 V HN 0.298 nan 8.190 nan 0.000 0.426 143 V N 3.616 123.533 119.914 0.005 0.000 2.604 143 V HA 0.704 4.825 4.120 0.002 0.000 0.305 143 V C -0.035 176.078 176.094 0.031 0.000 1.043 143 V CA -0.343 61.960 62.300 0.005 0.000 0.888 143 V CB 2.109 33.920 31.823 -0.020 0.000 0.995 143 V HN 0.841 nan 8.190 nan 0.000 0.429 144 S N 1.546 117.263 115.700 0.029 0.000 2.566 144 S HA 0.451 4.922 4.470 0.002 0.000 0.298 144 S C 1.028 175.648 174.600 0.032 0.000 1.083 144 S CA 0.208 58.430 58.200 0.038 0.000 0.978 144 S CB 2.038 65.261 63.200 0.038 0.000 1.073 144 S HN 1.019 nan 8.310 nan 0.000 0.491 145 T N 0.762 115.341 114.554 0.042 0.000 3.088 145 T HA 0.449 4.801 4.350 0.002 0.000 0.259 145 T C 1.246 175.975 174.700 0.047 0.000 1.122 145 T CA 0.703 62.829 62.100 0.042 0.000 1.095 145 T CB -1.011 67.889 68.868 0.053 0.000 0.930 145 T HN 1.770 nan 8.240 nan 0.000 0.508 146 G N 1.106 109.937 108.800 0.051 0.000 2.760 146 G HA2 -0.058 3.903 3.960 0.002 0.000 0.246 146 G HA3 -0.058 3.903 3.960 0.002 0.000 0.246 146 G C -0.755 174.194 174.900 0.082 0.000 1.359 146 G CA -0.491 44.640 45.100 0.052 0.000 0.861 146 G HN 0.681 nan 8.290 nan 0.000 0.541 147 L N 0.273 121.544 121.223 0.080 0.000 2.410 147 L HA 0.668 5.009 4.340 0.002 0.000 0.273 147 L C 0.523 177.483 176.870 0.149 0.000 1.144 147 L CA 0.099 55.012 54.840 0.122 0.000 0.863 147 L CB 0.320 42.403 42.059 0.041 0.000 1.140 147 L HN 0.462 nan 8.230 nan 0.000 0.463 148 I N 4.951 125.633 120.570 0.187 0.000 2.436 148 I HA 0.295 4.466 4.170 0.002 0.000 0.289 148 I C -0.293 175.898 176.117 0.123 0.000 1.010 148 I CA -0.683 60.696 61.300 0.131 0.000 1.098 148 I CB 1.626 39.670 38.000 0.074 0.000 1.266 148 I HN 0.550 nan 8.210 nan 0.000 0.434 149 Q N 4.722 124.538 119.800 0.026 0.000 2.261 149 Q HA 0.264 4.605 4.340 0.002 0.000 0.252 149 Q C 0.193 176.076 176.000 -0.196 0.000 0.915 149 Q CA -0.380 55.287 55.803 -0.226 0.000 0.915 149 Q CB 1.576 30.165 28.738 -0.248 0.000 1.204 149 Q HN 0.518 nan 8.270 nan 0.000 0.421 150 N N 0.913 119.454 118.700 -0.264 0.000 2.373 150 N HA 0.036 4.777 4.740 0.002 0.000 0.181 150 N C 0.891 176.317 175.510 -0.141 0.000 1.082 150 N CA 0.851 53.807 53.050 -0.157 0.000 0.885 150 N CB 0.808 39.214 38.487 -0.134 0.000 0.977 150 N HN 0.935 nan 8.380 nan 0.000 0.462 151 G N 1.896 110.573 108.800 -0.204 0.000 2.179 151 G HA2 -0.253 3.708 3.960 0.002 0.000 0.260 151 G HA3 -0.253 3.708 3.960 0.002 0.000 0.260 151 G C -0.009 174.836 174.900 -0.091 0.000 0.977 151 G CA 0.612 45.618 45.100 -0.156 0.000 0.641 151 G HN 0.522 nan 8.290 nan 0.000 0.533 152 D N -2.010 118.351 120.400 -0.066 0.000 2.623 152 D HA 0.314 4.955 4.640 0.002 0.000 0.252 152 D C 0.641 177.081 176.300 0.233 0.000 1.294 152 D CA -0.967 53.091 54.000 0.097 0.000 0.824 152 D CB -0.781 40.044 40.800 0.043 0.000 1.070 152 D HN 0.642 nan 8.370 nan 0.000 0.487 153 W N 0.432 121.621 121.300 -0.186 0.000 3.382 153 W HA -0.214 4.449 4.660 0.005 0.000 0.323 153 W C -0.141 176.310 176.519 -0.113 0.000 1.237 153 W CA 0.811 58.036 57.345 -0.201 0.000 0.652 153 W CB -2.678 26.606 29.460 -0.293 0.000 2.310 153 W HN 0.333 nan 8.180 nan 0.000 1.304 154 T N -2.932 111.577 114.554 -0.075 0.000 2.916 154 T HA 0.806 5.158 4.350 0.002 0.000 0.305 154 T C -0.595 173.872 174.700 -0.388 0.000 1.119 154 T CA -0.896 61.166 62.100 -0.064 0.000 1.008 154 T CB 2.164 71.016 68.868 -0.026 0.000 1.129 154 T HN -0.052 nan 8.240 nan 0.000 0.480 155 F N 0.879 120.551 119.950 -0.463 0.000 2.594 155 F HA 0.767 5.294 4.527 0.000 0.000 0.335 155 F C 0.311 175.578 175.800 -0.888 0.000 1.058 155 F CA -0.745 56.829 58.000 -0.711 0.000 0.981 155 F CB 2.169 40.573 39.000 -0.993 0.000 1.289 155 F HN 0.906 nan 8.300 nan 0.000 0.490 156 Q N -0.470 119.172 119.800 -0.264 0.000 2.482 156 Q HA 0.703 5.044 4.340 0.002 0.000 0.286 156 Q C -1.634 174.491 176.000 0.208 0.000 1.007 156 Q CA -1.001 54.812 55.803 0.016 0.000 0.801 156 Q CB 2.553 31.314 28.738 0.038 0.000 1.455 156 Q HN 0.630 nan 8.270 nan 0.000 0.398 157 T N 1.096 115.832 114.554 0.303 0.000 3.159 157 T HA 0.531 4.882 4.350 0.002 0.000 0.343 157 T C -2.120 172.670 174.700 0.149 0.000 1.364 157 T CA -0.470 61.763 62.100 0.221 0.000 1.102 157 T CB 1.208 70.232 68.868 0.261 0.000 1.263 157 T HN 0.478 nan 8.240 nan 0.000 0.477 158 L N 4.343 125.627 121.223 0.100 0.000 2.322 158 L HA 0.724 5.065 4.340 0.002 0.000 0.281 158 L C -0.377 176.528 176.870 0.057 0.000 1.014 158 L CA -0.676 54.206 54.840 0.070 0.000 0.815 158 L CB 2.029 44.126 42.059 0.064 0.000 1.247 158 L HN 0.486 nan 8.230 nan 0.000 0.421 159 V N 4.381 124.331 119.914 0.060 0.000 2.304 159 V HA 0.451 4.572 4.120 0.002 0.000 0.278 159 V C 0.056 176.311 176.094 0.269 0.000 1.018 159 V CA -0.659 61.715 62.300 0.124 0.000 0.814 159 V CB 1.178 33.043 31.823 0.070 0.000 1.021 159 V HN 0.616 nan 8.190 nan 0.000 0.440 160 M N 5.462 125.146 119.600 0.140 0.000 2.274 160 M HA 0.534 5.015 4.480 0.002 0.000 0.344 160 M C -0.565 175.698 176.300 -0.061 0.000 1.161 160 M CA -0.486 54.833 55.300 0.032 0.000 1.126 160 M CB 1.431 33.994 32.600 -0.061 0.000 1.522 160 M HN 0.436 nan 8.290 nan 0.000 0.461 161 L N 1.722 122.729 121.223 -0.359 0.000 2.406 161 L HA 0.493 4.834 4.340 0.002 0.000 0.272 161 L C -0.207 176.363 176.870 -0.500 0.000 0.980 161 L CA -0.233 54.246 54.840 -0.602 0.000 0.831 161 L CB 1.800 42.999 42.059 -1.434 0.000 1.253 161 L HN 0.963 nan 8.230 nan 0.000 0.406 162 E N 2.595 122.592 120.200 -0.339 0.000 2.223 162 E HA 0.532 4.883 4.350 0.002 0.000 0.282 162 E C -0.088 176.369 176.600 -0.238 0.000 1.046 162 E CA 0.040 56.269 56.400 -0.285 0.000 0.857 162 E CB 1.066 30.603 29.700 -0.272 0.000 1.055 162 E HN 0.669 nan 8.360 nan 0.000 0.409 163 T N -2.560 111.874 114.554 -0.200 0.000 2.716 163 T HA 0.695 5.047 4.350 0.002 0.000 0.286 163 T C -0.725 174.023 174.700 0.081 0.000 1.052 163 T CA -0.426 61.626 62.100 -0.080 0.000 1.024 163 T CB 1.453 70.137 68.868 -0.306 0.000 1.349 163 T HN 0.653 nan 8.240 nan 0.000 0.525 164 V N 1.997 121.988 119.914 0.128 0.000 2.398 164 V HA 0.402 4.523 4.120 0.002 0.000 0.282 164 V C -2.663 173.512 176.094 0.136 0.000 1.014 164 V CA -1.759 60.605 62.300 0.106 0.000 0.838 164 V CB 1.078 32.944 31.823 0.072 0.000 1.018 164 V HN 0.811 nan 8.190 nan 0.000 0.432 165 P HA 0.054 nan 4.420 nan 0.000 0.250 165 P C -0.160 177.210 177.300 0.118 0.000 1.161 165 P CA 0.500 63.699 63.100 0.165 0.000 0.863 165 P CB 0.065 31.849 31.700 0.139 0.000 0.827 166 R N 2.148 122.733 120.500 0.142 0.000 2.599 166 R HA 0.446 4.787 4.340 0.002 0.000 0.295 166 R C 0.151 176.488 176.300 0.063 0.000 0.963 166 R CA -0.855 55.295 56.100 0.084 0.000 0.883 166 R CB 1.308 31.655 30.300 0.079 0.000 1.171 166 R HN 0.343 nan 8.270 nan 0.000 0.450 167 S N 0.970 116.687 115.700 0.029 0.000 2.552 167 S HA 0.371 4.842 4.470 0.002 0.000 0.289 167 S C 1.498 176.102 174.600 0.008 0.000 1.304 167 S CA 0.974 59.179 58.200 0.008 0.000 1.063 167 S CB 0.793 63.993 63.200 0.000 0.000 0.848 167 S HN 1.220 nan 8.310 nan 0.000 0.499 168 G N 2.260 111.058 108.800 -0.003 0.000 2.213 168 G HA2 -0.203 3.758 3.960 0.002 0.000 0.236 168 G HA3 -0.203 3.758 3.960 0.002 0.000 0.236 168 G C -0.199 174.699 174.900 -0.003 0.000 0.991 168 G CA -0.199 44.898 45.100 -0.005 0.000 0.629 168 G HN 0.658 nan 8.290 nan 0.000 0.517 169 E N 0.269 120.479 120.200 0.016 0.000 2.331 169 E HA 0.461 4.812 4.350 0.002 0.000 0.272 169 E C 0.220 176.849 176.600 0.047 0.000 1.036 169 E CA 0.157 56.558 56.400 0.001 0.000 0.864 169 E CB 2.027 31.748 29.700 0.036 0.000 1.035 169 E HN 0.842 nan 8.360 nan 0.000 0.408 170 V N 0.891 120.809 119.914 0.006 0.000 2.380 170 V HA 0.306 4.427 4.120 0.002 0.000 0.268 170 V C -1.035 175.165 176.094 0.178 0.000 1.008 170 V CA -0.968 61.402 62.300 0.117 0.000 0.823 170 V CB -0.567 31.299 31.823 0.071 0.000 1.053 170 V HN 0.458 nan 8.190 nan 0.000 0.446 171 Y N 1.875 122.357 120.300 0.303 0.000 2.397 171 Y HA 0.615 5.166 4.550 0.002 0.000 0.335 171 Y C 1.193 177.364 175.900 0.451 0.000 1.213 171 Y CA 0.259 58.593 58.100 0.391 0.000 1.391 171 Y CB 1.203 39.905 38.460 0.404 0.000 1.293 171 Y HN 0.659 nan 8.280 nan 0.000 0.557 172 T N 2.022 116.946 114.554 0.618 0.000 2.928 172 T HA 0.240 4.591 4.350 0.002 0.000 0.296 172 T C -1.280 173.608 174.700 0.313 0.000 1.000 172 T CA -0.671 61.676 62.100 0.413 0.000 0.989 172 T CB 0.961 69.978 68.868 0.248 0.000 1.005 172 T HN 0.777 nan 8.240 nan 0.000 0.442 173 c N 4.274 122.855 118.600 -0.031 0.000 2.285 173 c HA 0.587 5.158 4.570 0.002 0.000 0.335 173 c C 0.235 174.219 174.090 -0.177 0.000 1.267 173 c CA -0.283 55.774 56.329 -0.453 0.000 1.762 173 c CB -0.552 41.468 42.510 -0.818 0.000 2.365 173 c HN 0.965 nan 8.230 nan 0.000 0.527 174 Q N 4.572 124.323 119.800 -0.081 0.000 2.307 174 Q HA 0.684 5.025 4.340 0.002 0.000 0.262 174 Q C -1.494 174.462 176.000 -0.074 0.000 0.961 174 Q CA -0.418 55.365 55.803 -0.034 0.000 0.882 174 Q CB 1.455 30.223 28.738 0.050 0.000 1.264 174 Q HN 0.694 nan 8.270 nan 0.000 0.446 175 V N 4.313 124.173 119.914 -0.089 0.000 2.487 175 V HA 0.377 4.498 4.120 0.002 0.000 0.298 175 V C -0.752 175.298 176.094 -0.073 0.000 1.028 175 V CA -0.682 61.553 62.300 -0.107 0.000 0.860 175 V CB 1.816 33.552 31.823 -0.145 0.000 0.991 175 V HN 0.829 nan 8.190 nan 0.000 0.427 176 E N 4.167 124.326 120.200 -0.069 0.000 2.158 176 E HA 0.520 4.871 4.350 0.002 0.000 0.271 176 E C -1.138 175.445 176.600 -0.028 0.000 0.911 176 E CA -0.565 55.809 56.400 -0.042 0.000 0.767 176 E CB 2.226 31.901 29.700 -0.042 0.000 1.120 176 E HN 0.690 nan 8.360 nan 0.000 0.405 177 H N 3.651 122.650 119.070 -0.118 0.000 2.974 177 H HA 0.161 4.718 4.556 0.001 0.000 0.366 177 H C -2.166 173.128 175.328 -0.058 0.000 1.155 177 H CA -1.985 53.989 56.048 -0.123 0.000 1.186 177 H CB 2.484 32.149 29.762 -0.162 0.000 1.799 177 H HN 0.257 nan 8.280 nan 0.000 0.541 178 P HA -0.158 nan 4.420 nan 0.000 0.224 178 P C 1.053 178.354 177.300 0.000 0.000 1.142 178 P CA 1.249 64.229 63.100 -0.200 0.000 0.778 178 P CB 0.153 31.691 31.700 -0.270 0.000 0.764 179 S N -0.999 114.836 115.700 0.225 0.000 2.522 179 S HA 0.070 4.541 4.470 0.002 0.000 0.227 179 S C 0.965 175.650 174.600 0.141 0.000 0.986 179 S CA 0.142 58.492 58.200 0.250 0.000 0.929 179 S CB -1.057 62.363 63.200 0.367 0.000 0.769 179 S HN 0.123 nan 8.310 nan 0.000 0.529 180 V N -0.466 119.515 119.914 0.112 0.000 2.680 180 V HA 0.658 4.779 4.120 0.002 0.000 0.309 180 V C 1.104 177.216 176.094 0.029 0.000 1.052 180 V CA -0.253 62.082 62.300 0.059 0.000 0.908 180 V CB 1.126 32.977 31.823 0.047 0.000 1.001 180 V HN 0.288 nan 8.190 nan 0.000 0.431 181 T N 0.274 114.839 114.554 0.019 0.000 2.904 181 T HA 0.074 4.425 4.350 0.002 0.000 0.267 181 T C 0.849 175.548 174.700 -0.002 0.000 1.059 181 T CA 1.019 63.123 62.100 0.007 0.000 1.137 181 T CB -0.343 68.529 68.868 0.006 0.000 0.879 181 T HN 1.392 nan 8.240 nan 0.000 0.467 182 S N 1.517 117.215 115.700 -0.003 0.000 2.568 182 S HA 0.662 5.133 4.470 0.002 0.000 0.293 182 S C -3.220 171.371 174.600 -0.016 0.000 1.089 182 S CA -1.799 56.393 58.200 -0.013 0.000 0.945 182 S CB 2.027 65.218 63.200 -0.016 0.000 1.077 182 S HN 0.151 nan 8.310 nan 0.000 0.485 183 P HA 0.204 nan 4.420 nan 0.000 0.268 183 P C -0.736 176.542 177.300 -0.037 0.000 1.205 183 P CA -0.342 62.736 63.100 -0.035 0.000 0.771 183 P CB 0.405 32.076 31.700 -0.049 0.000 0.858 184 L N 2.605 123.805 121.223 -0.038 0.000 2.350 184 L HA 0.428 4.769 4.340 0.002 0.000 0.275 184 L C 1.107 177.950 176.870 -0.046 0.000 1.099 184 L CA -0.147 54.672 54.840 -0.035 0.000 0.808 184 L CB 0.966 43.003 42.059 -0.036 0.000 1.149 184 L HN 0.504 nan 8.230 nan 0.000 0.442 185 T N -0.345 114.190 114.554 -0.033 0.000 2.893 185 T HA 0.724 5.075 4.350 0.002 0.000 0.293 185 T C -0.717 173.984 174.700 0.002 0.000 1.027 185 T CA -0.744 61.339 62.100 -0.028 0.000 0.988 185 T CB 2.102 70.951 68.868 -0.033 0.000 1.043 185 T HN 0.197 nan 8.240 nan 0.000 0.461 186 V N 2.303 122.226 119.914 0.016 0.000 2.524 186 V HA 0.414 4.535 4.120 0.002 0.000 0.297 186 V C -0.271 175.908 176.094 0.142 0.000 1.035 186 V CA -0.814 61.526 62.300 0.066 0.000 0.867 186 V CB 1.637 33.492 31.823 0.053 0.000 1.004 186 V HN 1.000 nan 8.190 nan 0.000 0.426 187 E N 2.677 122.982 120.200 0.175 0.000 2.283 187 E HA 0.367 4.718 4.350 0.002 0.000 0.267 187 E C -1.365 175.454 176.600 0.366 0.000 1.045 187 E CA -0.615 55.939 56.400 0.257 0.000 0.884 187 E CB 1.935 31.739 29.700 0.174 0.000 1.106 187 E HN 0.610 nan 8.360 nan 0.000 0.408 188 W N 0.919 122.350 121.300 0.218 0.000 2.499 188 W HA 0.414 5.076 4.660 0.003 0.000 0.320 188 W C -0.541 176.079 176.519 0.169 0.000 1.010 188 W CA -0.639 56.822 57.345 0.194 0.000 1.267 188 W CB 0.475 30.067 29.460 0.220 0.000 1.316 188 W HN 0.461 nan 8.180 nan 0.000 0.431 189 R N 3.837 124.129 120.500 -0.346 0.000 2.402 189 R HA 0.581 4.922 4.340 0.002 0.000 0.331 189 R C 0.371 176.127 176.300 -0.906 0.000 1.040 189 R CA 0.577 56.425 56.100 -0.420 0.000 0.980 189 R CB -0.745 29.414 30.300 -0.234 0.000 0.967 189 R HN 0.915 nan 8.270 nan 0.000 0.440 190 A N 0.000 122.357 122.820 -0.772 0.000 2.254 190 A HA 0.000 4.321 4.320 0.002 0.000 0.244 190 A CA 0.000 51.516 52.037 -0.868 0.000 0.836 190 A CB 0.000 18.808 19.000 -0.320 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486