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 1t5w_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 D N 1.154 121.552 120.400 -0.003 0.000 2.317 2 D HA 0.516 5.156 4.640 -0.000 0.000 0.234 2 D C 1.226 177.519 176.300 -0.010 0.000 1.112 2 D CA 0.164 54.162 54.000 -0.004 0.000 0.840 2 D CB 1.536 42.333 40.800 -0.004 0.000 1.078 2 D HN 0.449 nan 8.370 nan 0.000 0.486 3 T N -0.056 114.493 114.554 -0.010 0.000 3.058 3 T HA 0.232 4.582 4.350 -0.000 0.000 0.278 3 T C 0.736 175.423 174.700 -0.021 0.000 0.974 3 T CA -0.482 61.608 62.100 -0.016 0.000 0.893 3 T CB 0.224 69.086 68.868 -0.010 0.000 1.138 3 T HN 0.155 nan 8.240 nan 0.000 0.529 4 R N 3.423 123.915 120.500 -0.014 0.000 2.585 4 R HA 0.297 4.637 4.340 -0.000 0.000 0.275 4 R C -2.221 174.044 176.300 -0.060 0.000 1.018 4 R CA -1.002 55.092 56.100 -0.010 0.000 1.072 4 R CB -0.269 30.039 30.300 0.013 0.000 0.953 4 R HN 0.326 nan 8.270 nan 0.000 0.419 5 P HA 0.045 nan 4.420 nan 0.000 0.269 5 P C -0.791 176.229 177.300 -0.467 0.000 1.215 5 P CA 0.052 62.997 63.100 -0.260 0.000 0.780 5 P CB 0.798 32.359 31.700 -0.231 0.000 0.898 6 R N 1.588 121.729 120.500 -0.599 0.000 2.778 6 R HA 0.617 4.957 4.340 -0.000 0.000 0.277 6 R C -0.586 175.195 176.300 -0.867 0.000 0.977 6 R CA -0.638 55.133 56.100 -0.548 0.000 0.950 6 R CB 0.809 30.967 30.300 -0.237 0.000 1.165 6 R HN 0.429 nan 8.270 nan 0.000 0.474 7 F N 1.546 121.503 119.950 0.013 0.000 2.536 7 F HA 0.410 4.937 4.527 0.000 0.000 0.322 7 F C -0.239 175.575 175.800 0.023 0.000 1.144 7 F CA -0.963 57.042 58.000 0.008 0.000 0.924 7 F CB 1.510 40.584 39.000 0.125 0.000 1.181 7 F HN 0.166 nan 8.300 nan 0.000 0.438 8 L N 4.293 125.556 121.223 0.067 0.000 2.346 8 L HA 0.619 4.959 4.340 -0.000 0.000 0.274 8 L C -1.630 175.391 176.870 0.252 0.000 1.007 8 L CA -0.737 54.169 54.840 0.109 0.000 0.818 8 L CB 2.040 44.097 42.059 -0.002 0.000 1.284 8 L HN 0.758 nan 8.230 nan 0.000 0.424 9 W N 6.140 127.494 121.300 0.089 0.000 2.957 9 W HA 0.514 5.174 4.660 -0.001 0.000 0.336 9 W C -1.769 174.806 176.519 0.093 0.000 1.087 9 W CA -0.509 56.917 57.345 0.135 0.000 1.235 9 W CB 2.031 31.595 29.460 0.173 0.000 1.399 9 W HN 0.586 nan 8.180 nan 0.000 0.480 10 Q N 4.034 123.526 119.800 -0.514 0.000 2.394 10 Q HA 0.573 4.913 4.340 -0.000 0.000 0.273 10 Q C -1.654 173.954 176.000 -0.653 0.000 1.089 10 Q CA -1.151 54.410 55.803 -0.404 0.000 0.812 10 Q CB 3.548 32.146 28.738 -0.233 0.000 1.353 10 Q HN 0.418 nan 8.270 nan 0.000 0.438 11 L N 1.617 122.639 121.223 -0.335 0.000 2.410 11 L HA 0.543 4.883 4.340 -0.000 0.000 0.270 11 L C -1.794 174.937 176.870 -0.231 0.000 0.983 11 L CA -0.111 54.543 54.840 -0.309 0.000 0.822 11 L CB 1.716 43.707 42.059 -0.113 0.000 1.285 11 L HN 0.475 nan 8.230 nan 0.000 0.409 12 K N 5.038 125.232 120.400 -0.344 0.000 2.482 12 K HA 0.555 4.875 4.320 -0.000 0.000 0.251 12 K C -1.733 174.661 176.600 -0.342 0.000 0.936 12 K CA -0.302 55.863 56.287 -0.203 0.000 0.791 12 K CB 2.063 34.506 32.500 -0.094 0.000 1.213 12 K HN 0.319 nan 8.250 nan 0.000 0.428 13 F N 2.022 122.026 119.950 0.090 0.000 2.403 13 F HA 0.277 4.803 4.527 -0.000 0.000 0.355 13 F C 0.026 175.913 175.800 0.145 0.000 1.119 13 F CA -0.689 57.395 58.000 0.139 0.000 1.007 13 F CB 1.544 40.650 39.000 0.176 0.000 1.194 13 F HN 0.309 nan 8.300 nan 0.000 0.443 14 E N 2.862 123.194 120.200 0.220 0.000 2.145 14 E HA 0.428 4.778 4.350 -0.000 0.000 0.270 14 E C -1.258 175.300 176.600 -0.070 0.000 0.906 14 E CA -0.695 55.721 56.400 0.027 0.000 0.761 14 E CB 1.537 31.215 29.700 -0.038 0.000 1.116 14 E HN 0.446 nan 8.360 nan 0.000 0.408 15 c N 3.737 122.226 118.600 -0.186 0.000 2.255 15 c HA 0.277 4.846 4.570 -0.000 0.000 0.326 15 c C -0.076 173.603 174.090 -0.684 0.000 1.258 15 c CA -0.690 55.421 56.329 -0.363 0.000 1.676 15 c CB -0.584 41.735 42.510 -0.319 0.000 2.314 15 c HN 0.680 nan 8.230 nan 0.000 0.509 16 H N 2.932 121.741 119.070 -0.435 0.000 2.556 16 H HA 0.368 4.924 4.556 0.000 0.000 0.310 16 H C -0.854 174.169 175.328 -0.509 0.000 1.057 16 H CA 0.007 55.848 56.048 -0.345 0.000 1.264 16 H CB 0.852 30.584 29.762 -0.051 0.000 1.404 16 H HN 0.519 nan 8.280 nan 0.000 0.462 17 F N 3.352 123.246 119.950 -0.094 0.000 2.436 17 F HA 0.341 4.868 4.527 -0.000 0.000 0.340 17 F C -0.274 175.341 175.800 -0.307 0.000 1.113 17 F CA -0.732 57.228 58.000 -0.067 0.000 1.022 17 F CB 0.893 39.912 39.000 0.032 0.000 1.128 17 F HN 0.301 nan 8.300 nan 0.000 0.466 18 F N 1.599 121.658 119.950 0.182 0.000 2.520 18 F HA 0.363 4.890 4.527 0.000 0.000 0.322 18 F C 0.393 176.238 175.800 0.076 0.000 1.103 18 F CA -1.551 56.514 58.000 0.109 0.000 0.926 18 F CB 1.270 40.305 39.000 0.059 0.000 1.154 18 F HN 0.523 nan 8.300 nan 0.000 0.453 19 N N 2.414 121.241 118.700 0.212 0.000 2.642 19 N HA -0.190 4.550 4.740 -0.000 0.000 0.269 19 N C 0.556 176.112 175.510 0.076 0.000 1.073 19 N CA 1.255 54.380 53.050 0.124 0.000 0.748 19 N CB -0.578 37.976 38.487 0.113 0.000 0.894 19 N HN 1.231 nan 8.380 nan 0.000 0.548 20 G N 1.174 110.008 108.800 0.058 0.000 2.565 20 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.295 20 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.295 20 G C 0.531 175.326 174.900 -0.174 0.000 1.165 20 G CA 1.755 46.836 45.100 -0.031 0.000 0.977 20 G HN 1.471 nan 8.290 nan 0.000 0.546 21 T N -1.741 112.678 114.554 -0.226 0.000 3.252 21 T HA 0.565 4.915 4.350 -0.000 0.000 0.286 21 T C 1.249 175.943 174.700 -0.011 0.000 1.013 21 T CA 1.121 63.116 62.100 -0.176 0.000 0.914 21 T CB 1.153 69.791 68.868 -0.385 0.000 1.131 21 T HN 0.792 nan 8.240 nan 0.000 0.529 22 E N 1.651 121.863 120.200 0.021 0.000 2.110 22 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 22 E C 0.953 177.589 176.600 0.061 0.000 0.988 22 E CA 0.643 57.065 56.400 0.037 0.000 0.804 22 E CB 0.254 29.978 29.700 0.040 0.000 0.745 22 E HN 0.432 nan 8.360 nan 0.000 0.458 23 R N 0.181 120.753 120.500 0.120 0.000 2.476 23 R HA 0.394 4.734 4.340 -0.000 0.000 0.305 23 R C -1.946 174.495 176.300 0.234 0.000 0.965 23 R CA -0.569 55.604 56.100 0.121 0.000 0.867 23 R CB 1.908 32.246 30.300 0.062 0.000 1.176 23 R HN -0.068 nan 8.270 nan 0.000 0.447 24 V N 4.796 124.792 119.914 0.138 0.000 2.638 24 V HA 0.608 4.728 4.120 -0.000 0.000 0.306 24 V C -0.673 175.464 176.094 0.071 0.000 1.052 24 V CA -0.848 61.505 62.300 0.087 0.000 0.885 24 V CB 1.886 33.717 31.823 0.013 0.000 0.999 24 V HN 0.768 nan 8.190 nan 0.000 0.424 25 R N 3.522 124.084 120.500 0.103 0.000 2.561 25 R HA 0.744 5.083 4.340 -0.000 0.000 0.297 25 R C -1.823 174.562 176.300 0.142 0.000 0.969 25 R CA -0.699 55.474 56.100 0.122 0.000 0.879 25 R CB 1.754 32.145 30.300 0.153 0.000 1.178 25 R HN 0.613 nan 8.270 nan 0.000 0.445 26 L N 5.127 126.443 121.223 0.155 0.000 2.307 26 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 26 L C -1.751 175.268 176.870 0.248 0.000 1.023 26 L CA -0.655 54.315 54.840 0.217 0.000 0.810 26 L CB 1.554 43.775 42.059 0.269 0.000 1.231 26 L HN 0.662 nan 8.230 nan 0.000 0.423 27 L N 4.910 126.290 121.223 0.262 0.000 2.372 27 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 27 L C -0.727 176.252 176.870 0.180 0.000 0.989 27 L CA -0.055 54.911 54.840 0.209 0.000 0.841 27 L CB 1.464 43.652 42.059 0.216 0.000 1.225 27 L HN 0.784 nan 8.230 nan 0.000 0.414 28 E N 5.805 126.107 120.200 0.170 0.000 2.175 28 E HA 0.619 4.969 4.350 -0.000 0.000 0.278 28 E C -1.147 175.445 176.600 -0.013 0.000 0.969 28 E CA -0.705 55.695 56.400 -0.001 0.000 0.796 28 E CB 0.951 30.698 29.700 0.077 0.000 1.104 28 E HN 0.660 nan 8.360 nan 0.000 0.395 29 R N 2.526 122.936 120.500 -0.151 0.000 2.651 29 R HA 0.563 4.903 4.340 -0.000 0.000 0.278 29 R C -1.382 174.810 176.300 -0.180 0.000 1.010 29 R CA -0.818 55.237 56.100 -0.076 0.000 0.896 29 R CB 0.901 31.176 30.300 -0.042 0.000 1.211 29 R HN 0.383 nan 8.270 nan 0.000 0.456 30 C N 2.577 121.798 119.300 -0.133 0.000 2.351 30 C HA 0.643 5.103 4.460 -0.000 0.000 0.326 30 C C -0.418 174.336 174.990 -0.393 0.000 1.272 30 C CA -0.676 58.104 59.018 -0.397 0.000 1.650 30 C CB 0.220 27.846 27.740 -0.190 0.000 2.257 30 C HN 0.694 nan 8.230 nan 0.000 0.505 31 I N 3.074 123.298 120.570 -0.576 0.000 2.418 31 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 31 I C 0.357 176.364 176.117 -0.182 0.000 1.008 31 I CA -0.305 60.835 61.300 -0.266 0.000 1.104 31 I CB 0.680 38.574 38.000 -0.176 0.000 1.264 31 I HN 0.689 nan 8.210 nan 0.000 0.438 32 Y N 6.803 127.105 120.300 0.003 0.000 2.337 32 Y HA -0.077 4.473 4.550 0.000 0.000 0.247 32 Y C 1.512 177.520 175.900 0.181 0.000 1.036 32 Y CA 1.667 59.929 58.100 0.270 0.000 1.041 32 Y CB -0.030 38.607 38.460 0.295 0.000 1.021 32 Y HN 0.574 nan 8.280 nan 0.000 0.473 33 N N -0.487 118.006 118.700 -0.344 0.000 2.349 33 N HA -0.031 4.709 4.740 -0.000 0.000 0.202 33 N C 1.187 176.620 175.510 -0.129 0.000 1.041 33 N CA 1.088 53.929 53.050 -0.349 0.000 0.970 33 N CB -0.326 37.920 38.487 -0.403 0.000 1.173 33 N HN 0.474 nan 8.380 nan 0.000 0.493 34 Q N 0.329 120.086 119.800 -0.070 0.000 2.139 34 Q HA 0.153 4.493 4.340 -0.000 0.000 0.219 34 Q C -0.851 175.148 176.000 -0.002 0.000 0.805 34 Q CA -0.055 55.726 55.803 -0.036 0.000 1.024 34 Q CB 0.997 29.716 28.738 -0.032 0.000 1.163 34 Q HN 0.290 nan 8.270 nan 0.000 0.485 35 E N 1.281 121.501 120.200 0.033 0.000 2.145 35 E HA 0.127 4.477 4.350 -0.000 0.000 0.270 35 E C -1.115 175.525 176.600 0.067 0.000 0.906 35 E CA -0.293 56.146 56.400 0.065 0.000 0.761 35 E CB 1.195 30.964 29.700 0.115 0.000 1.116 35 E HN 0.132 nan 8.360 nan 0.000 0.408 36 E N 2.834 123.056 120.200 0.036 0.000 2.344 36 E HA 0.020 4.369 4.350 -0.000 0.000 0.270 36 E C 0.129 176.768 176.600 0.064 0.000 1.021 36 E CA 0.256 56.670 56.400 0.023 0.000 0.887 36 E CB 0.767 30.476 29.700 0.015 0.000 0.997 36 E HN 0.635 nan 8.360 nan 0.000 0.429 37 S N 3.267 119.017 115.700 0.083 0.000 2.545 37 S HA 0.158 4.628 4.470 -0.000 0.000 0.232 37 S C 0.390 175.057 174.600 0.113 0.000 1.070 37 S CA -0.151 58.118 58.200 0.115 0.000 0.923 37 S CB 0.930 64.236 63.200 0.177 0.000 0.806 37 S HN 0.333 nan 8.310 nan 0.000 0.506 38 V N 1.930 121.932 119.914 0.145 0.000 3.120 38 V HA 0.787 4.906 4.120 -0.000 0.000 0.303 38 V C -2.020 174.232 176.094 0.263 0.000 1.238 38 V CA -1.064 61.359 62.300 0.204 0.000 1.008 38 V CB 2.360 34.319 31.823 0.225 0.000 1.064 38 V HN 0.823 nan 8.190 nan 0.000 0.434 39 R N 3.723 124.411 120.500 0.312 0.000 2.734 39 R HA 0.675 5.015 4.340 -0.000 0.000 0.271 39 R C -2.242 174.224 176.300 0.276 0.000 1.021 39 R CA -0.711 55.555 56.100 0.276 0.000 0.893 39 R CB 1.778 32.149 30.300 0.119 0.000 1.244 39 R HN 0.655 nan 8.270 nan 0.000 0.464 40 F N 1.818 121.750 119.950 -0.031 0.000 2.477 40 F HA 0.421 4.948 4.527 -0.000 0.000 0.335 40 F C -1.207 174.514 175.800 -0.131 0.000 1.130 40 F CA -0.731 57.083 58.000 -0.311 0.000 0.948 40 F CB 1.839 40.387 39.000 -0.755 0.000 1.154 40 F HN 0.615 nan 8.300 nan 0.000 0.439 41 D N 3.492 123.463 120.400 -0.715 0.000 2.381 41 D HA 0.146 4.786 4.640 -0.000 0.000 0.235 41 D C 0.850 176.751 176.300 -0.664 0.000 1.068 41 D CA -0.008 53.734 54.000 -0.430 0.000 0.832 41 D CB 2.047 42.688 40.800 -0.266 0.000 1.101 41 D HN 0.637 nan 8.370 nan 0.000 0.515 42 S N 2.646 118.185 115.700 -0.268 0.000 2.440 42 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 42 S C 1.024 175.540 174.600 -0.139 0.000 1.010 42 S CA 0.799 58.941 58.200 -0.097 0.000 0.972 42 S CB 0.115 63.403 63.200 0.147 0.000 0.774 42 S HN 0.435 nan 8.310 nan 0.000 0.501 43 D N 0.954 121.262 120.400 -0.153 0.000 2.277 43 D HA 0.096 4.736 4.640 -0.000 0.000 0.208 43 D C 1.832 178.042 176.300 -0.149 0.000 0.962 43 D CA 0.496 54.422 54.000 -0.123 0.000 0.865 43 D CB 0.042 40.776 40.800 -0.109 0.000 0.939 43 D HN 0.398 nan 8.370 nan 0.000 0.510 44 V N -0.564 119.209 119.914 -0.236 0.000 2.685 44 V HA 0.184 4.304 4.120 -0.000 0.000 0.244 44 V C 1.948 177.908 176.094 -0.223 0.000 1.054 44 V CA 1.160 63.329 62.300 -0.218 0.000 1.076 44 V CB 0.098 31.775 31.823 -0.243 0.000 0.725 44 V HN 0.338 nan 8.190 nan 0.000 0.467 45 G N 1.088 109.671 108.800 -0.361 0.000 2.195 45 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 45 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 45 G C 0.121 174.969 174.900 -0.087 0.000 0.984 45 G CA 0.431 45.424 45.100 -0.179 0.000 0.633 45 G HN 0.720 nan 8.290 nan 0.000 0.525 46 E N -1.284 118.750 120.200 -0.278 0.000 2.445 46 E HA 0.631 4.981 4.350 -0.000 0.000 0.279 46 E C -0.925 175.634 176.600 -0.070 0.000 1.018 46 E CA -1.421 54.995 56.400 0.026 0.000 0.816 46 E CB 0.761 30.534 29.700 0.121 0.000 1.356 46 E HN 0.124 nan 8.360 nan 0.000 0.462 47 Y N 0.484 120.949 120.300 0.276 0.000 2.397 47 Y HA 0.335 4.885 4.550 -0.000 0.000 0.335 47 Y C 0.447 176.421 175.900 0.123 0.000 1.213 47 Y CA 0.084 58.343 58.100 0.265 0.000 1.391 47 Y CB 0.750 39.449 38.460 0.399 0.000 1.293 47 Y HN 0.179 nan 8.280 nan 0.000 0.557 48 R N 1.307 121.961 120.500 0.257 0.000 2.564 48 R HA 0.582 4.922 4.340 -0.000 0.000 0.284 48 R C -1.051 175.333 176.300 0.140 0.000 1.031 48 R CA -1.238 54.945 56.100 0.138 0.000 0.904 48 R CB 1.772 32.104 30.300 0.054 0.000 1.199 48 R HN 0.740 nan 8.270 nan 0.000 0.443 49 A N 2.086 124.961 122.820 0.093 0.000 2.388 49 A HA 0.363 4.683 4.320 -0.000 0.000 0.257 49 A C 0.931 178.551 177.584 0.060 0.000 1.095 49 A CA -0.356 51.724 52.037 0.071 0.000 0.791 49 A CB 0.582 19.602 19.000 0.033 0.000 1.029 49 A HN 0.473 nan 8.150 nan 0.000 0.489 50 V N 1.697 121.649 119.914 0.063 0.000 2.581 50 V HA 0.045 4.165 4.120 -0.000 0.000 0.240 50 V C 1.446 177.566 176.094 0.043 0.000 1.054 50 V CA 1.962 64.292 62.300 0.050 0.000 1.076 50 V CB -0.421 31.434 31.823 0.053 0.000 0.748 50 V HN 1.039 nan 8.190 nan 0.000 0.474 51 T N -3.562 111.021 114.554 0.049 0.000 2.940 51 T HA 0.359 4.709 4.350 -0.000 0.000 0.288 51 T C 0.728 175.446 174.700 0.031 0.000 1.045 51 T CA -0.565 61.561 62.100 0.043 0.000 1.018 51 T CB 1.979 70.883 68.868 0.060 0.000 1.151 51 T HN 0.019 nan 8.240 nan 0.000 0.529 52 E N 0.244 120.457 120.200 0.022 0.000 2.160 52 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 52 E C 1.993 178.590 176.600 -0.006 0.000 0.991 52 E CA 0.869 57.272 56.400 0.006 0.000 0.810 52 E CB -0.427 29.275 29.700 0.004 0.000 0.742 52 E HN 0.612 nan 8.360 nan 0.000 0.466 53 L N -0.205 121.020 121.223 0.004 0.000 2.191 53 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 53 L C 2.178 179.034 176.870 -0.023 0.000 1.103 53 L CA 1.170 55.999 54.840 -0.018 0.000 0.769 53 L CB -0.367 41.690 42.059 -0.004 0.000 0.908 53 L HN 0.140 nan 8.230 nan 0.000 0.438 54 G N -1.495 107.307 108.800 0.002 0.000 3.042 54 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.212 54 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.212 54 G C 1.587 176.445 174.900 -0.070 0.000 1.166 54 G CA -0.338 44.751 45.100 -0.018 0.000 0.767 54 G HN 0.065 nan 8.290 nan 0.000 0.546 55 R N 1.036 121.505 120.500 -0.052 0.000 2.097 55 R HA -0.115 4.224 4.340 -0.000 0.000 0.236 55 R C -0.035 176.206 176.300 -0.098 0.000 1.135 55 R CA 1.935 58.002 56.100 -0.055 0.000 0.934 55 R CB -1.422 28.855 30.300 -0.040 0.000 0.846 55 R HN 0.259 nan 8.270 nan 0.000 0.431 56 P HA -0.145 nan 4.420 nan 0.000 0.215 56 P C 0.688 177.847 177.300 -0.236 0.000 1.157 56 P CA 1.494 64.501 63.100 -0.155 0.000 0.874 56 P CB -0.158 31.444 31.700 -0.163 0.000 0.790 57 D N -0.613 119.552 120.400 -0.391 0.000 2.097 57 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 57 D C 2.032 177.829 176.300 -0.837 0.000 0.984 57 D CA 1.593 55.074 54.000 -0.866 0.000 0.826 57 D CB -0.881 39.197 40.800 -1.204 0.000 0.973 57 D HN 0.088 nan 8.370 nan 0.000 0.460 58 A N 1.323 123.907 122.820 -0.393 0.000 1.883 58 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 58 A C 2.129 179.700 177.584 -0.022 0.000 1.186 58 A CA 1.646 53.630 52.037 -0.089 0.000 0.624 58 A CB -0.654 18.382 19.000 0.061 0.000 0.822 58 A HN 0.187 nan 8.150 nan 0.000 0.444 59 E N -1.745 118.431 120.200 -0.041 0.000 2.085 59 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 59 E C 1.923 178.563 176.600 0.065 0.000 0.994 59 E CA 1.533 57.945 56.400 0.020 0.000 0.801 59 E CB -0.311 29.390 29.700 0.001 0.000 0.743 59 E HN 0.769 nan 8.360 nan 0.000 0.453 60 Y N 0.390 120.591 120.300 -0.164 0.000 2.109 60 Y HA -0.233 4.317 4.550 -0.000 0.000 0.285 60 Y C 1.775 177.693 175.900 0.030 0.000 1.131 60 Y CA 1.374 59.398 58.100 -0.126 0.000 1.121 60 Y CB -0.689 37.611 38.460 -0.268 0.000 0.987 60 Y HN 0.122 nan 8.280 nan 0.000 0.495 61 W N 0.930 122.010 121.300 -0.366 0.000 2.350 61 W HA -0.172 4.488 4.660 -0.000 0.000 0.289 61 W C 1.919 178.359 176.519 -0.132 0.000 1.215 61 W CA 1.249 58.306 57.345 -0.480 0.000 1.236 61 W CB -1.464 27.569 29.460 -0.712 0.000 1.130 61 W HN 0.223 nan 8.180 nan 0.000 0.541 62 N N -0.037 118.793 118.700 0.216 0.000 2.512 62 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 62 N C 1.728 177.326 175.510 0.146 0.000 1.073 62 N CA 1.457 54.648 53.050 0.236 0.000 0.911 62 N CB -0.500 38.119 38.487 0.220 0.000 0.964 62 N HN 0.125 nan 8.380 nan 0.000 0.447 63 S N -0.712 115.053 115.700 0.110 0.000 2.593 63 S HA 0.087 4.557 4.470 -0.000 0.000 0.217 63 S C 0.496 175.142 174.600 0.077 0.000 0.966 63 S CA -0.101 58.158 58.200 0.099 0.000 0.914 63 S CB 0.001 63.279 63.200 0.129 0.000 0.776 63 S HN 0.176 nan 8.310 nan 0.000 0.523 64 Q N 2.070 121.902 119.800 0.053 0.000 2.462 64 Q HA 0.285 4.625 4.340 -0.000 0.000 0.247 64 Q C 0.964 176.989 176.000 0.043 0.000 1.044 64 Q CA -0.686 55.135 55.803 0.029 0.000 0.803 64 Q CB 1.355 30.075 28.738 -0.031 0.000 1.190 64 Q HN 0.375 nan 8.270 nan 0.000 0.507 65 K N 2.139 122.566 120.400 0.046 0.000 2.160 65 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 65 K C 0.193 176.809 176.600 0.027 0.000 1.047 65 K CA 1.601 57.915 56.287 0.046 0.000 0.930 65 K CB 0.131 32.654 32.500 0.040 0.000 0.720 65 K HN 0.471 nan 8.250 nan 0.000 0.450 66 D N 1.456 121.862 120.400 0.011 0.000 2.104 66 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 66 D C 2.117 178.400 176.300 -0.029 0.000 0.994 66 D CA 1.186 55.181 54.000 -0.009 0.000 0.830 66 D CB -0.190 40.601 40.800 -0.014 0.000 0.959 66 D HN 0.171 nan 8.370 nan 0.000 0.452 67 L N 0.795 121.998 121.223 -0.034 0.000 2.017 67 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 67 L C 2.209 179.049 176.870 -0.050 0.000 1.073 67 L CA 1.290 56.093 54.840 -0.063 0.000 0.745 67 L CB -0.646 41.368 42.059 -0.075 0.000 0.894 67 L HN -0.075 nan 8.230 nan 0.000 0.432 68 L N -0.071 121.168 121.223 0.027 0.000 2.042 68 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 68 L C 2.624 179.496 176.870 0.003 0.000 1.076 68 L CA 2.022 56.896 54.840 0.056 0.000 0.749 68 L CB -0.986 41.157 42.059 0.139 0.000 0.893 68 L HN 0.490 nan 8.230 nan 0.000 0.432 69 E N -1.261 118.942 120.200 0.004 0.000 2.051 69 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 69 E C 2.200 178.777 176.600 -0.038 0.000 0.991 69 E CA 1.086 57.486 56.400 -0.001 0.000 0.799 69 E CB -0.117 29.585 29.700 0.002 0.000 0.748 69 E HN 0.392 nan 8.360 nan 0.000 0.449 70 Q N 0.668 120.425 119.800 -0.072 0.000 2.084 70 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 70 Q C 2.154 178.059 176.000 -0.159 0.000 0.978 70 Q CA 1.487 57.229 55.803 -0.103 0.000 0.844 70 Q CB -0.115 28.552 28.738 -0.119 0.000 0.898 70 Q HN 0.048 nan 8.270 nan 0.000 0.426 71 R N 0.357 120.698 120.500 -0.264 0.000 2.081 71 R HA 0.003 4.343 4.340 -0.000 0.000 0.235 71 R C 2.343 178.465 176.300 -0.296 0.000 1.131 71 R CA 1.500 57.301 56.100 -0.499 0.000 0.960 71 R CB -0.274 29.371 30.300 -1.092 0.000 0.856 71 R HN 0.262 nan 8.270 nan 0.000 0.436 72 R N -0.869 119.581 120.500 -0.084 0.000 2.237 72 R HA 0.045 4.385 4.340 -0.000 0.000 0.219 72 R C 1.466 177.810 176.300 0.072 0.000 1.080 72 R CA 1.119 57.291 56.100 0.119 0.000 0.995 72 R CB 0.033 30.416 30.300 0.137 0.000 0.875 72 R HN 0.149 nan 8.270 nan 0.000 0.462 73 A N 0.086 122.917 122.820 0.018 0.000 2.348 73 A HA 0.317 4.637 4.320 -0.000 0.000 0.224 73 A C 1.946 179.556 177.584 0.043 0.000 1.227 73 A CA 0.421 52.476 52.037 0.031 0.000 0.885 73 A CB 0.181 19.188 19.000 0.011 0.000 0.933 73 A HN 0.264 nan 8.150 nan 0.000 0.506 74 A N -0.331 122.506 122.820 0.029 0.000 2.019 74 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 74 A C 2.092 179.785 177.584 0.181 0.000 1.164 74 A CA 1.544 53.629 52.037 0.080 0.000 0.644 74 A CB -0.815 18.181 19.000 -0.007 0.000 0.805 74 A HN 0.740 nan 8.150 nan 0.000 0.449 75 V N 0.027 120.029 119.914 0.147 0.000 2.568 75 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 75 V C 1.734 177.908 176.094 0.133 0.000 1.072 75 V CA 2.769 65.152 62.300 0.139 0.000 1.084 75 V CB -0.442 31.447 31.823 0.110 0.000 0.676 75 V HN 0.587 nan 8.190 nan 0.000 0.469 76 D N -0.766 119.705 120.400 0.119 0.000 2.414 76 D HA -0.029 4.611 4.640 -0.000 0.000 0.237 76 D C 2.220 178.601 176.300 0.135 0.000 0.975 76 D CA 1.722 55.789 54.000 0.112 0.000 0.917 76 D CB -0.319 40.528 40.800 0.079 0.000 1.061 76 D HN 0.641 nan 8.370 nan 0.000 0.480 77 T N -1.627 112.996 114.554 0.115 0.000 3.035 77 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 77 T C 1.750 176.551 174.700 0.168 0.000 1.109 77 T CA 0.770 62.927 62.100 0.096 0.000 1.119 77 T CB -0.098 68.789 68.868 0.031 0.000 0.900 77 T HN 0.115 nan 8.240 nan 0.000 0.503 78 Y N -0.128 120.207 120.300 0.058 0.000 2.808 78 Y HA 0.297 4.847 4.550 -0.000 0.000 0.244 78 Y C 2.518 178.524 175.900 0.176 0.000 1.033 78 Y CA -0.546 57.599 58.100 0.074 0.000 1.415 78 Y CB -0.305 38.148 38.460 -0.013 0.000 1.420 78 Y HN 0.198 nan 8.280 nan 0.000 0.484 79 c N 1.994 120.628 118.600 0.057 0.000 2.418 79 c HA -0.154 4.416 4.570 -0.000 0.000 0.280 79 c C 2.690 176.966 174.090 0.311 0.000 1.223 79 c CA 1.751 58.120 56.329 0.067 0.000 1.736 79 c CB -1.227 41.320 42.510 0.062 0.000 2.056 79 c HN 0.537 nan 8.230 nan 0.000 0.459 80 R N -0.471 120.195 120.500 0.276 0.000 2.096 80 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 80 R C 2.084 178.477 176.300 0.154 0.000 1.127 80 R CA 1.856 58.088 56.100 0.220 0.000 0.968 80 R CB -0.632 29.750 30.300 0.137 0.000 0.861 80 R HN 0.739 nan 8.270 nan 0.000 0.440 81 H N 1.129 120.249 119.070 0.082 0.000 2.321 81 H HA -0.040 4.516 4.556 -0.000 0.000 0.300 81 H C 1.737 177.083 175.328 0.030 0.000 1.087 81 H CA 1.860 57.940 56.048 0.053 0.000 1.319 81 H CB -0.003 29.792 29.762 0.055 0.000 1.379 81 H HN 0.081 nan 8.280 nan 0.000 0.501 82 N N -0.390 118.306 118.700 -0.006 0.000 2.244 82 N HA -0.177 4.563 4.740 -0.000 0.000 0.183 82 N C 1.664 177.093 175.510 -0.135 0.000 1.016 82 N CA 1.139 54.133 53.050 -0.092 0.000 0.866 82 N CB -0.651 37.781 38.487 -0.092 0.000 0.980 82 N HN 0.447 nan 8.380 nan 0.000 0.430 83 Y N 1.495 121.651 120.300 -0.241 0.000 2.128 83 Y HA -0.126 4.425 4.550 0.000 0.000 0.284 83 Y C 2.369 178.062 175.900 -0.345 0.000 1.154 83 Y CA 1.939 59.783 58.100 -0.428 0.000 1.149 83 Y CB -0.708 37.342 38.460 -0.682 0.000 0.976 83 Y HN 0.032 nan 8.280 nan 0.000 0.505 84 G N -0.780 108.020 108.800 0.001 0.000 2.418 84 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 84 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 84 G C 1.737 176.524 174.900 -0.189 0.000 1.158 84 G CA 1.299 46.358 45.100 -0.068 0.000 0.771 84 G HN 0.360 nan 8.290 nan 0.000 0.545 85 V N 1.193 120.945 119.914 -0.269 0.000 2.332 85 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 85 V C 2.842 178.809 176.094 -0.212 0.000 1.055 85 V CA 2.100 64.270 62.300 -0.217 0.000 1.038 85 V CB -0.715 30.979 31.823 -0.216 0.000 0.651 85 V HN 0.461 nan 8.190 nan 0.000 0.450 86 G N -1.254 107.310 108.800 -0.393 0.000 3.088 86 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 86 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 86 G C 1.252 175.567 174.900 -0.975 0.000 1.159 86 G CA 0.511 45.085 45.100 -0.876 0.000 0.760 86 G HN 0.573 nan 8.290 nan 0.000 0.550 87 E N 1.841 121.673 120.200 -0.613 0.000 2.086 87 E HA -0.289 4.061 4.350 -0.000 0.000 0.200 87 E C 2.607 178.974 176.600 -0.389 0.000 1.012 87 E CA 2.125 58.212 56.400 -0.522 0.000 0.812 87 E CB -0.215 29.296 29.700 -0.315 0.000 0.743 87 E HN 0.454 nan 8.360 nan 0.000 0.453 88 S N 0.141 115.674 115.700 -0.279 0.000 2.383 88 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 88 S C 1.739 176.300 174.600 -0.066 0.000 1.030 88 S CA 1.426 59.559 58.200 -0.111 0.000 1.002 88 S CB -0.785 62.422 63.200 0.011 0.000 0.829 88 S HN 0.552 nan 8.310 nan 0.000 0.467 89 F N 1.617 121.473 119.950 -0.156 0.000 2.678 89 F HA 0.477 5.004 4.527 0.000 0.000 0.305 89 F C 1.627 177.286 175.800 -0.236 0.000 1.090 89 F CA 0.062 57.938 58.000 -0.206 0.000 1.272 89 F CB -0.517 38.322 39.000 -0.267 0.000 1.060 89 F HN 0.331 nan 8.300 nan 0.000 0.576 90 T N -3.116 111.194 114.554 -0.405 0.000 3.397 90 T HA 0.118 4.468 4.350 -0.000 0.000 0.233 90 T C 1.621 176.318 174.700 -0.006 0.000 0.969 90 T CA 0.864 62.876 62.100 -0.146 0.000 1.316 90 T CB -0.840 67.887 68.868 -0.235 0.000 1.175 90 T HN -0.031 nan 8.240 nan 0.000 0.381 91 V N 2.036 121.825 119.914 -0.209 0.000 2.392 91 V HA -0.101 4.019 4.120 -0.000 0.000 0.249 91 V C 2.556 178.624 176.094 -0.044 0.000 1.059 91 V CA 1.993 64.191 62.300 -0.171 0.000 1.051 91 V CB -0.836 30.746 31.823 -0.402 0.000 0.658 91 V HN 0.436 nan 8.190 nan 0.000 0.455 92 Q N -0.685 119.078 119.800 -0.062 0.000 2.319 92 Q HA 0.147 4.487 4.340 -0.000 0.000 0.202 92 Q C 1.056 177.094 176.000 0.062 0.000 0.896 92 Q CA 0.012 55.814 55.803 -0.002 0.000 0.942 92 Q CB -0.031 28.687 28.738 -0.033 0.000 1.083 92 Q HN 0.632 nan 8.270 nan 0.000 0.510 93 R N 0.756 121.323 120.500 0.111 0.000 2.489 93 R HA 0.187 4.527 4.340 -0.000 0.000 0.287 93 R C -0.814 175.664 176.300 0.296 0.000 1.053 93 R CA 0.285 56.471 56.100 0.144 0.000 1.036 93 R CB 0.412 30.727 30.300 0.024 0.000 0.966 93 R HN -0.068 nan 8.270 nan 0.000 0.432 94 R N 3.407 124.045 120.500 0.231 0.000 2.515 94 R HA 0.369 4.709 4.340 -0.000 0.000 0.291 94 R C -1.604 174.854 176.300 0.264 0.000 1.046 94 R CA -0.720 55.550 56.100 0.284 0.000 0.914 94 R CB 2.498 32.907 30.300 0.181 0.000 1.191 94 R HN 0.377 nan 8.270 nan 0.000 0.435 95 V N 2.382 122.514 119.914 0.365 0.000 2.483 95 V HA 0.253 4.373 4.120 -0.000 0.000 0.297 95 V C -0.074 176.181 176.094 0.268 0.000 1.027 95 V CA -0.867 61.596 62.300 0.272 0.000 0.855 95 V CB 1.752 33.732 31.823 0.261 0.000 0.995 95 V HN 0.701 nan 8.190 nan 0.000 0.424 96 E N 6.803 127.108 120.200 0.176 0.000 2.360 96 E HA 0.235 4.585 4.350 -0.000 0.000 0.269 96 E C -2.221 174.424 176.600 0.076 0.000 1.022 96 E CA -1.430 55.038 56.400 0.113 0.000 0.887 96 E CB 1.140 30.893 29.700 0.087 0.000 0.990 96 E HN 0.453 nan 8.360 nan 0.000 0.426 97 P HA 0.089 nan 4.420 nan 0.000 0.277 97 P C -1.267 176.058 177.300 0.042 0.000 1.240 97 P CA -0.159 62.969 63.100 0.047 0.000 0.798 97 P CB 0.777 32.375 31.700 -0.170 0.000 0.979 98 K N 1.826 122.276 120.400 0.084 0.000 2.263 98 K HA 0.383 4.703 4.320 -0.000 0.000 0.272 98 K C -1.065 175.570 176.600 0.059 0.000 1.033 98 K CA -0.679 55.646 56.287 0.063 0.000 0.884 98 K CB 0.607 33.151 32.500 0.073 0.000 1.107 98 K HN 0.180 nan 8.250 nan 0.000 0.460 99 V N 3.428 123.361 119.914 0.032 0.000 2.398 99 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 99 V C -0.032 176.096 176.094 0.056 0.000 1.026 99 V CA -0.705 61.608 62.300 0.022 0.000 0.868 99 V CB 1.373 33.177 31.823 -0.031 0.000 0.982 99 V HN 0.879 nan 8.190 nan 0.000 0.443 100 T N 4.075 118.685 114.554 0.094 0.000 2.893 100 T HA 0.723 5.073 4.350 -0.000 0.000 0.293 100 T C -1.290 173.523 174.700 0.188 0.000 1.027 100 T CA -0.361 61.834 62.100 0.159 0.000 0.988 100 T CB 1.734 70.724 68.868 0.203 0.000 1.043 100 T HN 0.370 nan 8.240 nan 0.000 0.461 101 V N 6.185 126.230 119.914 0.219 0.000 2.540 101 V HA 0.784 4.904 4.120 -0.000 0.000 0.302 101 V C -1.289 174.949 176.094 0.240 0.000 1.035 101 V CA -0.694 61.709 62.300 0.172 0.000 0.873 101 V CB 1.174 33.130 31.823 0.221 0.000 0.992 101 V HN 0.957 nan 8.190 nan 0.000 0.428 102 Y N 3.954 124.244 120.300 -0.018 0.000 2.558 102 Y HA 0.783 5.334 4.550 0.000 0.000 0.333 102 Y C -3.181 172.555 175.900 -0.274 0.000 1.125 102 Y CA -2.889 55.147 58.100 -0.107 0.000 1.039 102 Y CB 1.730 40.185 38.460 -0.008 0.000 1.331 102 Y HN 0.431 nan 8.280 nan 0.000 0.456 103 P HA 0.115 nan 4.420 nan 0.000 0.279 103 P C -0.393 176.853 177.300 -0.090 0.000 1.239 103 P CA -0.148 62.718 63.100 -0.389 0.000 0.789 103 P CB 1.961 33.423 31.700 -0.396 0.000 0.933 104 S N 3.492 119.106 115.700 -0.144 0.000 2.448 104 S HA 0.181 4.650 4.470 -0.000 0.000 0.279 104 S C -0.435 174.157 174.600 -0.013 0.000 1.195 104 S CA -0.136 58.052 58.200 -0.021 0.000 1.051 104 S CB -0.878 62.283 63.200 -0.064 0.000 0.948 104 S HN 0.367 nan 8.310 nan 0.000 0.493 105 K N 2.104 122.521 120.400 0.029 0.000 7.265 105 K HA -0.122 4.198 4.320 -0.000 0.000 0.656 105 K C -0.438 176.169 176.600 0.011 0.000 2.578 105 K CA 0.880 57.176 56.287 0.015 0.000 1.945 105 K CB -1.290 31.211 32.500 0.000 0.000 2.193 105 K HN 0.826 nan 8.250 nan 0.000 0.248 106 T N 1.759 116.327 114.554 0.024 0.000 2.863 106 T HA 0.296 4.646 4.350 -0.000 0.000 0.299 106 T C 0.016 174.728 174.700 0.019 0.000 0.973 106 T CA -0.691 61.434 62.100 0.041 0.000 0.994 106 T CB 0.644 69.543 68.868 0.052 0.000 0.961 106 T HN 0.382 nan 8.240 nan 0.000 0.552 107 Q N 2.656 122.466 119.800 0.018 0.000 2.348 107 Q HA 0.477 4.817 4.340 -0.000 0.000 0.271 107 Q C -2.390 173.639 176.000 0.049 0.000 1.067 107 Q CA -2.218 53.579 55.803 -0.011 0.000 0.839 107 Q CB 1.522 30.221 28.738 -0.065 0.000 1.354 107 Q HN 0.473 nan 8.270 nan 0.000 0.447 108 P HA 0.075 nan 4.420 nan 0.000 0.272 108 P C -0.571 176.843 177.300 0.190 0.000 1.230 108 P CA -0.268 62.904 63.100 0.120 0.000 0.788 108 P CB 0.522 32.293 31.700 0.118 0.000 0.949 109 L N 1.282 122.593 121.223 0.146 0.000 2.483 109 L HA -0.092 4.248 4.340 -0.000 0.000 0.277 109 L C 1.267 178.163 176.870 0.044 0.000 1.248 109 L CA 0.333 55.239 54.840 0.111 0.000 0.825 109 L CB -0.264 41.840 42.059 0.075 0.000 1.096 109 L HN 0.603 nan 8.230 nan 0.000 0.512 110 Q N -1.125 118.668 119.800 -0.012 0.000 2.362 110 Q HA -0.216 4.124 4.340 -0.000 0.000 0.220 110 Q C -0.517 175.300 176.000 -0.305 0.000 0.713 110 Q CA 0.894 56.613 55.803 -0.140 0.000 1.345 110 Q CB -1.261 27.361 28.738 -0.194 0.000 1.570 110 Q HN 0.565 nan 8.270 nan 0.000 0.701 111 H N 0.108 119.165 119.070 -0.022 0.000 2.524 111 H HA 0.235 4.791 4.556 0.000 0.000 0.353 111 H C 0.140 175.400 175.328 -0.114 0.000 1.136 111 H CA -0.582 55.408 56.048 -0.098 0.000 1.193 111 H CB 0.946 30.613 29.762 -0.159 0.000 1.558 111 H HN 0.245 nan 8.280 nan 0.000 0.515 112 H N 1.169 120.295 119.070 0.093 0.000 3.064 112 H HA 0.088 4.644 4.556 -0.000 0.000 0.329 112 H C -0.512 174.809 175.328 -0.012 0.000 1.020 112 H CA 0.243 56.300 56.048 0.014 0.000 1.402 112 H CB 0.246 30.008 29.762 -0.001 0.000 1.379 112 H HN 0.582 nan 8.280 nan 0.000 0.594 113 N N 2.051 120.796 118.700 0.075 0.000 2.494 113 N HA 0.365 5.105 4.740 -0.000 0.000 0.270 113 N C -1.883 173.546 175.510 -0.135 0.000 1.285 113 N CA -0.976 52.054 53.050 -0.033 0.000 0.812 113 N CB 1.527 39.944 38.487 -0.117 0.000 1.557 113 N HN 0.441 nan 8.380 nan 0.000 0.487 114 L N 3.002 124.121 121.223 -0.172 0.000 2.294 114 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 114 L C -1.047 175.597 176.870 -0.377 0.000 1.015 114 L CA -0.353 54.340 54.840 -0.245 0.000 0.831 114 L CB 0.913 42.881 42.059 -0.151 0.000 1.217 114 L HN 0.486 nan 8.230 nan 0.000 0.420 115 L N 5.449 126.340 121.223 -0.553 0.000 2.313 115 L HA 0.392 4.732 4.340 -0.000 0.000 0.282 115 L C -0.543 176.068 176.870 -0.432 0.000 1.092 115 L CA -0.494 53.941 54.840 -0.675 0.000 0.831 115 L CB 1.301 42.746 42.059 -1.023 0.000 1.159 115 L HN 0.289 nan 8.230 nan 0.000 0.442 116 V N 3.511 123.165 119.914 -0.432 0.000 2.394 116 V HA 0.162 4.282 4.120 -0.000 0.000 0.282 116 V C -0.077 175.898 176.094 -0.199 0.000 1.031 116 V CA -0.601 61.476 62.300 -0.372 0.000 0.881 116 V CB 1.586 32.926 31.823 -0.806 0.000 0.982 116 V HN 0.838 nan 8.190 nan 0.000 0.451 117 c N 5.398 124.061 118.600 0.106 0.000 2.239 117 c HA 0.604 5.174 4.570 -0.000 0.000 0.323 117 c C 0.706 174.790 174.090 -0.009 0.000 1.205 117 c CA -0.362 55.971 56.329 0.007 0.000 1.584 117 c CB -0.168 42.216 42.510 -0.210 0.000 2.201 117 c HN 0.928 nan 8.230 nan 0.000 0.475 118 S N 4.756 120.477 115.700 0.035 0.000 2.438 118 S HA 0.691 5.161 4.470 -0.000 0.000 0.293 118 S C -0.655 174.003 174.600 0.097 0.000 1.141 118 S CA -0.392 57.878 58.200 0.118 0.000 1.080 118 S CB 0.577 63.936 63.200 0.265 0.000 0.978 118 S HN 0.721 nan 8.310 nan 0.000 0.479 119 V N 5.540 125.523 119.914 0.114 0.000 2.376 119 V HA 0.650 4.770 4.120 -0.000 0.000 0.287 119 V C -0.101 176.180 176.094 0.312 0.000 1.015 119 V CA -0.614 61.763 62.300 0.128 0.000 0.834 119 V CB 1.018 32.839 31.823 -0.005 0.000 1.001 119 V HN 0.985 nan 8.190 nan 0.000 0.428 120 S N 2.122 117.991 115.700 0.282 0.000 2.661 120 S HA 0.839 5.309 4.470 -0.000 0.000 0.285 120 S C 0.688 175.422 174.600 0.223 0.000 1.138 120 S CA -0.135 58.216 58.200 0.251 0.000 0.855 120 S CB 1.821 65.103 63.200 0.135 0.000 1.136 120 S HN 2.145 nan 8.310 nan 0.000 0.484 121 G N 0.379 109.228 108.800 0.082 0.000 2.203 121 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.263 121 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.263 121 G C -0.196 174.782 174.900 0.130 0.000 1.012 121 G CA 0.754 45.894 45.100 0.066 0.000 0.749 121 G HN 1.472 nan 8.290 nan 0.000 0.512 122 F N -1.579 118.431 119.950 0.099 0.000 2.408 122 F HA 0.878 5.405 4.527 0.001 0.000 0.325 122 F C -0.194 175.812 175.800 0.344 0.000 1.082 122 F CA -2.607 55.430 58.000 0.062 0.000 1.032 122 F CB 1.098 39.913 39.000 -0.308 0.000 1.259 122 F HN 0.167 nan 8.300 nan 0.000 0.503 123 Y N 1.915 122.509 120.300 0.490 0.000 2.474 123 Y HA 0.411 4.961 4.550 -0.000 0.000 0.326 123 Y C -2.914 173.327 175.900 0.569 0.000 1.160 123 Y CA -2.310 56.115 58.100 0.542 0.000 1.056 123 Y CB 2.110 40.810 38.460 0.401 0.000 1.330 123 Y HN 0.540 nan 8.280 nan 0.000 0.447 124 P HA 0.176 nan 4.420 nan 0.000 0.286 124 P C 0.409 177.521 177.300 -0.313 0.000 1.293 124 P CA 0.503 63.184 63.100 -0.697 0.000 0.770 124 P CB 0.985 32.387 31.700 -0.498 0.000 1.206 125 G N -0.667 107.601 108.800 -0.887 0.000 2.443 125 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 125 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 125 G C 0.914 175.631 174.900 -0.305 0.000 1.131 125 G CA 0.329 44.775 45.100 -1.090 0.000 0.775 125 G HN 0.601 nan 8.290 nan 0.000 0.547 126 S N 0.140 115.695 115.700 -0.242 0.000 2.555 126 S HA 0.356 4.826 4.470 -0.000 0.000 0.293 126 S C -0.299 174.259 174.600 -0.071 0.000 1.248 126 S CA -0.119 57.990 58.200 -0.151 0.000 1.096 126 S CB -0.251 62.847 63.200 -0.171 0.000 0.881 126 S HN 0.270 nan 8.310 nan 0.000 0.498 127 I N 3.453 123.982 120.570 -0.068 0.000 3.004 127 I HA 0.465 4.635 4.170 -0.000 0.000 0.305 127 I C -1.257 174.799 176.117 -0.101 0.000 1.312 127 I CA -0.609 60.635 61.300 -0.094 0.000 0.992 127 I CB 2.223 40.047 38.000 -0.293 0.000 1.282 127 I HN 0.571 nan 8.210 nan 0.000 0.449 128 E N 4.273 124.409 120.200 -0.106 0.000 2.246 128 E HA 0.625 4.975 4.350 -0.000 0.000 0.266 128 E C -1.878 174.666 176.600 -0.094 0.000 0.880 128 E CA -0.608 55.747 56.400 -0.076 0.000 0.762 128 E CB 2.358 32.031 29.700 -0.046 0.000 1.180 128 E HN 0.335 nan 8.360 nan 0.000 0.416 129 V N 4.673 124.536 119.914 -0.084 0.000 2.483 129 V HA 0.562 4.682 4.120 -0.000 0.000 0.297 129 V C -0.324 175.723 176.094 -0.079 0.000 1.027 129 V CA -0.735 61.496 62.300 -0.116 0.000 0.855 129 V CB 1.665 33.403 31.823 -0.142 0.000 0.995 129 V HN 0.633 nan 8.190 nan 0.000 0.424 130 R N 2.617 123.075 120.500 -0.070 0.000 2.744 130 R HA 0.500 4.840 4.340 -0.000 0.000 0.279 130 R C -1.753 174.542 176.300 -0.008 0.000 0.977 130 R CA -0.628 55.475 56.100 0.004 0.000 0.906 130 R CB 2.658 33.035 30.300 0.128 0.000 1.197 130 R HN 0.636 nan 8.270 nan 0.000 0.463 131 W N 2.080 123.376 121.300 -0.006 0.000 2.469 131 W HA 0.436 5.096 4.660 -0.000 0.000 0.320 131 W C -0.703 175.752 176.519 -0.106 0.000 1.086 131 W CA -0.301 57.080 57.345 0.060 0.000 1.211 131 W CB 1.066 30.540 29.460 0.023 0.000 1.298 131 W HN 0.337 nan 8.180 nan 0.000 0.525 132 F N 2.479 122.688 119.950 0.432 0.000 2.551 132 F HA 0.481 5.008 4.527 -0.000 0.000 0.316 132 F C 0.028 175.978 175.800 0.250 0.000 1.089 132 F CA -1.352 56.801 58.000 0.255 0.000 0.915 132 F CB 1.990 41.072 39.000 0.137 0.000 1.186 132 F HN 0.115 nan 8.300 nan 0.000 0.456 133 R N 2.462 123.097 120.500 0.226 0.000 2.388 133 R HA 0.364 4.704 4.340 -0.000 0.000 0.314 133 R C -0.508 175.766 176.300 -0.043 0.000 0.959 133 R CA -0.320 55.751 56.100 -0.048 0.000 0.851 133 R CB 0.210 30.465 30.300 -0.075 0.000 1.168 133 R HN 0.924 nan 8.270 nan 0.000 0.472 134 N N 3.290 121.936 118.700 -0.091 0.000 2.725 134 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 134 N C 0.497 176.031 175.510 0.040 0.000 1.031 134 N CA 0.595 53.620 53.050 -0.041 0.000 0.720 134 N CB -0.567 37.879 38.487 -0.068 0.000 0.930 134 N HN 1.097 nan 8.380 nan 0.000 0.543 135 G N -0.920 107.944 108.800 0.106 0.000 2.212 135 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.266 135 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.266 135 G C -0.095 174.986 174.900 0.302 0.000 0.978 135 G CA 0.728 45.916 45.100 0.147 0.000 0.632 135 G HN 0.527 nan 8.290 nan 0.000 0.537 136 Q N 0.236 120.196 119.800 0.266 0.000 2.312 136 Q HA 0.498 4.838 4.340 -0.000 0.000 0.263 136 Q C -0.194 175.835 176.000 0.048 0.000 0.995 136 Q CA -0.639 55.286 55.803 0.203 0.000 0.853 136 Q CB 1.919 30.703 28.738 0.077 0.000 1.300 136 Q HN 0.455 nan 8.270 nan 0.000 0.448 137 E N 2.209 122.257 120.200 -0.254 0.000 2.376 137 E HA -0.038 4.312 4.350 -0.000 0.000 0.266 137 E C -0.697 175.728 176.600 -0.293 0.000 1.009 137 E CA 0.028 55.984 56.400 -0.741 0.000 0.902 137 E CB 0.667 29.903 29.700 -0.774 0.000 0.972 137 E HN 0.326 nan 8.360 nan 0.000 0.439 138 E N 4.288 124.362 120.200 -0.211 0.000 2.055 138 E HA 0.087 4.437 4.350 -0.000 0.000 0.274 138 E C -0.157 176.409 176.600 -0.057 0.000 0.949 138 E CA -0.168 56.194 56.400 -0.063 0.000 0.775 138 E CB 1.370 31.084 29.700 0.023 0.000 1.097 138 E HN 0.484 nan 8.360 nan 0.000 0.404 139 K N 0.871 121.238 120.400 -0.056 0.000 2.356 139 K HA 0.165 4.485 4.320 -0.000 0.000 0.195 139 K C 0.721 177.309 176.600 -0.021 0.000 1.037 139 K CA 0.127 56.391 56.287 -0.039 0.000 1.014 139 K CB 0.700 33.175 32.500 -0.041 0.000 0.815 139 K HN 0.297 nan 8.250 nan 0.000 0.507 140 A N 0.109 122.914 122.820 -0.025 0.000 2.294 140 A HA 0.584 4.904 4.320 -0.000 0.000 0.330 140 A C 0.741 178.301 177.584 -0.039 0.000 1.133 140 A CA 0.075 52.096 52.037 -0.026 0.000 0.836 140 A CB 0.517 19.501 19.000 -0.025 0.000 1.190 140 A HN 0.311 nan 8.150 nan 0.000 0.492 141 G N -0.615 108.159 108.800 -0.045 0.000 2.198 141 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.260 141 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.260 141 G C -0.014 174.836 174.900 -0.084 0.000 1.025 141 G CA 0.294 45.352 45.100 -0.069 0.000 0.769 141 G HN 1.356 nan 8.290 nan 0.000 0.507 142 V N 0.583 120.472 119.914 -0.041 0.000 2.350 142 V HA 0.493 4.613 4.120 -0.000 0.000 0.276 142 V C 0.519 176.614 176.094 0.001 0.000 1.028 142 V CA -0.681 61.616 62.300 -0.006 0.000 0.860 142 V CB 1.809 33.671 31.823 0.064 0.000 0.990 142 V HN 0.225 nan 8.190 nan 0.000 0.453 143 V N 4.682 124.592 119.914 -0.006 0.000 2.311 143 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 143 V C 0.346 176.456 176.094 0.027 0.000 1.022 143 V CA -0.022 62.277 62.300 -0.002 0.000 0.830 143 V CB 1.421 33.227 31.823 -0.028 0.000 1.012 143 V HN 0.848 nan 8.190 nan 0.000 0.452 144 S N 2.985 118.705 115.700 0.034 0.000 2.565 144 S HA 0.335 4.805 4.470 -0.000 0.000 0.290 144 S C 1.108 175.732 174.600 0.039 0.000 1.150 144 S CA -0.061 58.167 58.200 0.046 0.000 1.058 144 S CB 1.885 65.114 63.200 0.048 0.000 1.032 144 S HN 0.782 nan 8.310 nan 0.000 0.510 145 T N 3.162 117.746 114.554 0.050 0.000 3.067 145 T HA 0.386 4.736 4.350 -0.000 0.000 0.257 145 T C 0.902 175.634 174.700 0.053 0.000 1.105 145 T CA 1.382 63.511 62.100 0.049 0.000 1.104 145 T CB -1.075 67.829 68.868 0.060 0.000 0.925 145 T HN 1.433 nan 8.240 nan 0.000 0.498 146 G N 0.795 109.631 108.800 0.059 0.000 2.698 146 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.225 146 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.225 146 G C -0.873 174.081 174.900 0.089 0.000 1.345 146 G CA -0.396 44.739 45.100 0.059 0.000 0.871 146 G HN 0.525 nan 8.290 nan 0.000 0.540 147 L N 0.291 121.568 121.223 0.091 0.000 2.319 147 L HA 0.715 5.055 4.340 -0.000 0.000 0.280 147 L C 0.388 177.355 176.870 0.162 0.000 1.099 147 L CA -0.228 54.695 54.840 0.138 0.000 0.828 147 L CB 0.531 42.636 42.059 0.077 0.000 1.150 147 L HN 0.459 nan 8.230 nan 0.000 0.442 148 I N 5.008 125.693 120.570 0.191 0.000 2.382 148 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 148 I C -0.254 175.924 176.117 0.101 0.000 1.002 148 I CA -0.497 60.876 61.300 0.121 0.000 1.135 148 I CB 1.517 39.558 38.000 0.069 0.000 1.288 148 I HN 0.599 nan 8.210 nan 0.000 0.448 149 Q N 5.526 125.332 119.800 0.009 0.000 2.314 149 Q HA 0.210 4.550 4.340 -0.000 0.000 0.257 149 Q C 0.409 176.236 176.000 -0.288 0.000 0.975 149 Q CA -0.344 55.258 55.803 -0.335 0.000 0.933 149 Q CB 0.824 29.404 28.738 -0.263 0.000 1.195 149 Q HN 0.534 nan 8.270 nan 0.000 0.426 150 N N 3.022 121.511 118.700 -0.352 0.000 2.467 150 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 150 N C 0.840 176.240 175.510 -0.183 0.000 1.106 150 N CA 0.910 53.836 53.050 -0.208 0.000 0.892 150 N CB 0.548 38.936 38.487 -0.166 0.000 0.969 150 N HN 0.909 nan 8.380 nan 0.000 0.454 151 G N 1.695 110.342 108.800 -0.255 0.000 2.176 151 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 151 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 151 G C 0.023 174.841 174.900 -0.136 0.000 0.979 151 G CA 0.550 45.533 45.100 -0.196 0.000 0.641 151 G HN 0.539 nan 8.290 nan 0.000 0.530 152 D N -1.695 118.642 120.400 -0.104 0.000 2.670 152 D HA 0.305 4.945 4.640 -0.000 0.000 0.255 152 D C 0.567 176.971 176.300 0.174 0.000 1.286 152 D CA -1.091 52.941 54.000 0.053 0.000 0.830 152 D CB -0.889 39.925 40.800 0.024 0.000 1.065 152 D HN 0.637 nan 8.370 nan 0.000 0.486 153 W N -0.318 120.881 121.300 -0.168 0.000 4.706 153 W HA -0.192 4.467 4.660 -0.001 0.000 0.366 153 W C -0.320 176.145 176.519 -0.090 0.000 1.382 153 W CA 0.384 57.621 57.345 -0.181 0.000 0.832 153 W CB -2.482 26.811 29.460 -0.279 0.000 2.504 153 W HN 0.077 nan 8.180 nan 0.000 1.403 154 T N -0.057 114.448 114.554 -0.081 0.000 2.923 154 T HA 0.686 5.036 4.350 -0.000 0.000 0.311 154 T C -0.725 173.710 174.700 -0.441 0.000 1.183 154 T CA -0.544 61.510 62.100 -0.077 0.000 1.020 154 T CB 1.417 70.260 68.868 -0.042 0.000 1.165 154 T HN -0.150 nan 8.240 nan 0.000 0.482 155 F N 1.727 121.401 119.950 -0.459 0.000 2.618 155 F HA 0.735 5.263 4.527 0.001 0.000 0.332 155 F C 0.284 175.583 175.800 -0.835 0.000 1.061 155 F CA -0.708 56.867 58.000 -0.709 0.000 0.974 155 F CB 1.955 40.337 39.000 -1.030 0.000 1.310 155 F HN 0.524 nan 8.300 nan 0.000 0.491 156 Q N -0.424 119.252 119.800 -0.207 0.000 2.534 156 Q HA 0.731 5.071 4.340 -0.000 0.000 0.290 156 Q C -1.717 174.426 176.000 0.238 0.000 0.991 156 Q CA -0.966 54.879 55.803 0.071 0.000 0.783 156 Q CB 2.632 31.405 28.738 0.058 0.000 1.470 156 Q HN 0.643 nan 8.270 nan 0.000 0.406 157 T N 0.703 115.433 114.554 0.294 0.000 3.047 157 T HA 0.470 4.820 4.350 -0.000 0.000 0.340 157 T C -1.972 172.818 174.700 0.149 0.000 1.421 157 T CA -0.584 61.644 62.100 0.213 0.000 1.090 157 T CB 1.205 70.219 68.868 0.242 0.000 1.292 157 T HN 0.563 nan 8.240 nan 0.000 0.480 158 L N 4.222 125.510 121.223 0.109 0.000 2.319 158 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 158 L C -0.701 176.216 176.870 0.078 0.000 1.005 158 L CA -1.091 53.800 54.840 0.085 0.000 0.828 158 L CB 1.948 44.054 42.059 0.078 0.000 1.227 158 L HN 0.392 nan 8.230 nan 0.000 0.415 159 V N 4.585 124.555 119.914 0.094 0.000 2.334 159 V HA 0.454 4.574 4.120 -0.000 0.000 0.281 159 V C 0.190 176.462 176.094 0.296 0.000 1.016 159 V CA -0.313 62.081 62.300 0.157 0.000 0.832 159 V CB 1.546 33.445 31.823 0.128 0.000 0.999 159 V HN 0.725 nan 8.190 nan 0.000 0.439 160 M N 5.521 125.219 119.600 0.163 0.000 2.404 160 M HA 0.615 5.095 4.480 -0.000 0.000 0.338 160 M C -1.001 175.213 176.300 -0.143 0.000 1.150 160 M CA -0.761 54.553 55.300 0.024 0.000 1.016 160 M CB 2.125 34.683 32.600 -0.070 0.000 1.672 160 M HN 0.452 nan 8.290 nan 0.000 0.448 161 L N 2.343 123.258 121.223 -0.513 0.000 2.341 161 L HA 0.420 4.760 4.340 -0.000 0.000 0.278 161 L C -0.703 175.875 176.870 -0.488 0.000 1.005 161 L CA -0.050 54.386 54.840 -0.673 0.000 0.818 161 L CB 1.544 42.759 42.059 -1.406 0.000 1.259 161 L HN 0.616 nan 8.230 nan 0.000 0.418 162 E N 3.497 123.513 120.200 -0.307 0.000 2.223 162 E HA 0.441 4.791 4.350 -0.000 0.000 0.282 162 E C -0.478 175.992 176.600 -0.217 0.000 1.046 162 E CA -0.113 56.154 56.400 -0.221 0.000 0.857 162 E CB 0.728 30.342 29.700 -0.143 0.000 1.055 162 E HN 0.731 nan 8.360 nan 0.000 0.409 163 T N -1.684 112.742 114.554 -0.213 0.000 2.812 163 T HA 0.515 4.865 4.350 -0.000 0.000 0.294 163 T C -0.640 174.026 174.700 -0.056 0.000 1.159 163 T CA -0.825 61.177 62.100 -0.162 0.000 1.008 163 T CB 1.398 70.047 68.868 -0.366 0.000 1.289 163 T HN 0.099 nan 8.240 nan 0.000 0.514 164 V N 2.041 121.963 119.914 0.014 0.000 2.383 164 V HA 0.394 4.514 4.120 -0.000 0.000 0.264 164 V C -2.671 173.485 176.094 0.103 0.000 1.001 164 V CA -1.586 60.743 62.300 0.050 0.000 0.828 164 V CB 0.521 32.371 31.823 0.045 0.000 1.069 164 V HN 0.775 nan 8.190 nan 0.000 0.451 165 P HA 0.288 nan 4.420 nan 0.000 0.266 165 P C -0.291 177.114 177.300 0.176 0.000 1.195 165 P CA 0.156 63.409 63.100 0.256 0.000 0.768 165 P CB 0.554 32.454 31.700 0.334 0.000 0.838 166 R N 1.458 122.063 120.500 0.176 0.000 2.574 166 R HA 0.361 4.701 4.340 -0.000 0.000 0.288 166 R C -0.369 175.968 176.300 0.063 0.000 1.004 166 R CA -0.782 55.370 56.100 0.087 0.000 0.895 166 R CB 1.742 32.077 30.300 0.058 0.000 1.191 166 R HN 0.393 nan 8.270 nan 0.000 0.444 167 S N 0.842 116.559 115.700 0.029 0.000 2.642 167 S HA 0.110 4.580 4.470 -0.000 0.000 0.308 167 S C 1.286 175.879 174.600 -0.013 0.000 1.255 167 S CA 1.954 60.152 58.200 -0.003 0.000 1.057 167 S CB 0.178 63.374 63.200 -0.008 0.000 0.785 167 S HN 0.891 nan 8.310 nan 0.000 0.500 168 G N 3.661 112.440 108.800 -0.035 0.000 2.232 168 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 168 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 168 G C -0.170 174.702 174.900 -0.047 0.000 0.996 168 G CA 0.117 45.194 45.100 -0.038 0.000 0.626 168 G HN 0.707 nan 8.290 nan 0.000 0.509 169 E N 0.270 120.448 120.200 -0.037 0.000 2.354 169 E HA 0.474 4.824 4.350 -0.000 0.000 0.269 169 E C -0.354 176.198 176.600 -0.081 0.000 1.036 169 E CA -0.203 56.147 56.400 -0.083 0.000 0.876 169 E CB 2.069 31.736 29.700 -0.055 0.000 1.009 169 E HN 0.141 nan 8.360 nan 0.000 0.416 170 V N 4.149 123.981 119.914 -0.138 0.000 2.444 170 V HA 0.230 4.350 4.120 -0.000 0.000 0.294 170 V C -1.110 174.971 176.094 -0.021 0.000 1.022 170 V CA -0.762 61.528 62.300 -0.017 0.000 0.850 170 V CB 0.428 32.249 31.823 -0.004 0.000 0.992 170 V HN 0.557 nan 8.190 nan 0.000 0.426 171 Y N 2.070 122.554 120.300 0.308 0.000 2.341 171 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 171 Y C 0.740 176.936 175.900 0.494 0.000 1.014 171 Y CA -0.394 57.968 58.100 0.437 0.000 1.111 171 Y CB 2.183 40.941 38.460 0.497 0.000 1.194 171 Y HN 0.543 nan 8.280 nan 0.000 0.462 172 T N 2.656 117.577 114.554 0.613 0.000 2.824 172 T HA 0.259 4.609 4.350 -0.000 0.000 0.282 172 T C -1.166 173.638 174.700 0.174 0.000 0.993 172 T CA -0.562 61.750 62.100 0.353 0.000 0.967 172 T CB 0.970 69.941 68.868 0.172 0.000 0.960 172 T HN 0.733 nan 8.240 nan 0.000 0.441 173 c N 4.360 122.832 118.600 -0.213 0.000 2.285 173 c HA 0.600 5.170 4.570 -0.000 0.000 0.335 173 c C 0.115 174.043 174.090 -0.270 0.000 1.267 173 c CA -0.377 55.573 56.329 -0.631 0.000 1.762 173 c CB -0.379 41.609 42.510 -0.870 0.000 2.365 173 c HN 0.962 nan 8.230 nan 0.000 0.527 174 Q N 4.736 124.435 119.800 -0.169 0.000 2.322 174 Q HA 0.695 5.035 4.340 -0.000 0.000 0.265 174 Q C -1.672 174.259 176.000 -0.113 0.000 0.985 174 Q CA -0.438 55.303 55.803 -0.104 0.000 0.849 174 Q CB 1.578 30.292 28.738 -0.039 0.000 1.274 174 Q HN 0.673 nan 8.270 nan 0.000 0.449 175 V N 4.106 123.947 119.914 -0.121 0.000 2.487 175 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 175 V C -0.829 175.211 176.094 -0.091 0.000 1.028 175 V CA -0.676 61.546 62.300 -0.130 0.000 0.860 175 V CB 1.826 33.544 31.823 -0.175 0.000 0.991 175 V HN 0.848 nan 8.190 nan 0.000 0.427 176 E N 4.008 124.163 120.200 -0.076 0.000 2.171 176 E HA 0.580 4.930 4.350 -0.000 0.000 0.271 176 E C -1.042 175.553 176.600 -0.009 0.000 0.916 176 E CA -0.576 55.800 56.400 -0.040 0.000 0.774 176 E CB 2.112 31.791 29.700 -0.035 0.000 1.128 176 E HN 0.725 nan 8.360 nan 0.000 0.403 177 H N 2.676 121.676 119.070 -0.117 0.000 3.046 177 H HA 0.166 4.722 4.556 0.000 0.000 0.361 177 H C -2.341 172.952 175.328 -0.057 0.000 1.235 177 H CA -1.979 53.998 56.048 -0.119 0.000 1.146 177 H CB 2.395 32.059 29.762 -0.164 0.000 1.859 177 H HN 0.221 nan 8.280 nan 0.000 0.548 178 P HA -0.123 nan 4.420 nan 0.000 0.226 178 P C 1.068 178.318 177.300 -0.084 0.000 1.146 178 P CA 1.452 64.395 63.100 -0.261 0.000 0.773 178 P CB 0.184 31.690 31.700 -0.324 0.000 0.772 179 S N -2.033 113.709 115.700 0.071 0.000 2.562 179 S HA 0.110 4.580 4.470 -0.000 0.000 0.221 179 S C 0.688 175.356 174.600 0.113 0.000 0.975 179 S CA -0.047 58.258 58.200 0.175 0.000 0.918 179 S CB -0.881 62.526 63.200 0.345 0.000 0.772 179 S HN 0.053 nan 8.310 nan 0.000 0.531 180 V N -2.226 117.737 119.914 0.083 0.000 2.841 180 V HA 0.569 4.689 4.120 -0.000 0.000 0.310 180 V C 0.730 176.834 176.094 0.017 0.000 1.090 180 V CA -0.666 61.660 62.300 0.045 0.000 0.930 180 V CB 1.178 33.024 31.823 0.039 0.000 1.014 180 V HN 0.069 nan 8.190 nan 0.000 0.425 181 T N 2.202 116.761 114.554 0.008 0.000 2.732 181 T HA 0.008 4.358 4.350 -0.000 0.000 0.261 181 T C 0.957 175.652 174.700 -0.009 0.000 1.040 181 T CA 1.802 63.901 62.100 -0.002 0.000 1.145 181 T CB -0.165 68.702 68.868 -0.002 0.000 0.866 181 T HN 1.112 nan 8.240 nan 0.000 0.427 182 S N 2.374 118.068 115.700 -0.011 0.000 2.565 182 S HA 0.524 4.994 4.470 -0.000 0.000 0.290 182 S C -2.864 171.721 174.600 -0.025 0.000 1.150 182 S CA -1.684 56.504 58.200 -0.021 0.000 1.058 182 S CB 1.383 64.569 63.200 -0.023 0.000 1.032 182 S HN 0.088 nan 8.310 nan 0.000 0.510 183 P HA 0.194 nan 4.420 nan 0.000 0.269 183 P C -0.707 176.560 177.300 -0.056 0.000 1.209 183 P CA -0.391 62.680 63.100 -0.048 0.000 0.776 183 P CB 0.447 32.110 31.700 -0.062 0.000 0.876 184 L N 2.179 123.367 121.223 -0.059 0.000 2.375 184 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 184 L C 1.040 177.862 176.870 -0.079 0.000 1.107 184 L CA -0.082 54.723 54.840 -0.059 0.000 0.806 184 L CB 1.015 43.041 42.059 -0.056 0.000 1.146 184 L HN 0.529 nan 8.230 nan 0.000 0.447 185 T N -0.533 113.981 114.554 -0.067 0.000 2.952 185 T HA 0.691 5.041 4.350 -0.000 0.000 0.305 185 T C -0.848 173.831 174.700 -0.036 0.000 1.064 185 T CA -0.713 61.342 62.100 -0.074 0.000 1.008 185 T CB 1.834 70.649 68.868 -0.089 0.000 1.078 185 T HN 0.186 nan 8.240 nan 0.000 0.459 186 V N 2.425 122.324 119.914 -0.026 0.000 2.638 186 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 186 V C -0.368 175.786 176.094 0.100 0.000 1.052 186 V CA -0.805 61.516 62.300 0.036 0.000 0.885 186 V CB 1.832 33.678 31.823 0.039 0.000 0.999 186 V HN 0.997 nan 8.190 nan 0.000 0.424 187 E N 2.733 123.019 120.200 0.143 0.000 2.202 187 E HA 0.441 4.791 4.350 -0.000 0.000 0.272 187 E C -1.575 175.221 176.600 0.327 0.000 0.951 187 E CA -0.657 55.875 56.400 0.221 0.000 0.813 187 E CB 2.659 32.440 29.700 0.136 0.000 1.151 187 E HN 0.634 nan 8.360 nan 0.000 0.398 188 W N 2.728 124.160 121.300 0.220 0.000 2.715 188 W HA 0.332 4.992 4.660 0.000 0.000 0.331 188 W C -1.026 175.629 176.519 0.226 0.000 1.031 188 W CA -0.559 56.913 57.345 0.213 0.000 1.237 188 W CB 1.028 30.634 29.460 0.243 0.000 1.378 188 W HN 0.332 nan 8.180 nan 0.000 0.454 189 R N 4.499 124.708 120.500 -0.485 0.000 2.294 189 R HA 0.674 5.014 4.340 -0.000 0.000 0.319 189 R C 0.554 176.260 176.300 -0.990 0.000 0.984 189 R CA -0.580 55.236 56.100 -0.474 0.000 0.861 189 R CB 1.543 31.692 30.300 -0.251 0.000 1.104 189 R HN 0.590 nan 8.270 nan 0.000 0.451 190 A N 0.000 122.373 122.820 -0.745 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.646 52.037 -0.652 0.000 0.836 190 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486