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 1wpo_1_B DATA FIRST_RESID 10 DATA SEQUENCE AVAPVYVGGF LARYDQSPDE AELLLPRDVV EHWLHAXXXX XXXLSVALPL DATA SEQUENCE NINHDDTAVV GHVAAXQSVR DGLFCLGCVT SPRFLEIVRR ASEKSELVSR DATA SEQUENCE GPVSPLQPDK VVEFLSGSYA GLSLSSXXXX XXXXXXXXXX XXXXXFKHVA DATA SEQUENCE LCSVGRRRGT LAVYGRDPEW VXQRFPDLTA ADRDGLRAQW QRXXXXXXXX DATA SEQUENCE XGDPFRSDSY GLLGNSVDAX YIRERLPKLR YDKQLVGVTE RESYVKA 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.543 177.584 -0.069 0.000 1.274 10 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 10 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 11 V N 0.875 120.754 119.914 -0.057 0.000 3.611 11 V HA 0.415 4.536 4.120 0.002 0.000 0.281 11 V C 0.968 177.047 176.094 -0.026 0.000 1.247 11 V CA 1.366 63.639 62.300 -0.047 0.000 1.198 11 V CB -1.238 30.560 31.823 -0.042 0.000 0.977 11 V HN 1.633 nan 8.190 nan 0.000 0.445 12 A N 2.422 125.230 122.820 -0.021 0.000 2.363 12 A HA 0.655 4.976 4.320 0.002 0.000 0.270 12 A C -2.050 175.529 177.584 -0.009 0.000 1.121 12 A CA -1.308 50.731 52.037 0.002 0.000 0.800 12 A CB 0.157 19.164 19.000 0.012 0.000 1.052 12 A HN 0.412 nan 8.150 nan 0.000 0.493 13 P HA 0.223 nan 4.420 nan 0.000 0.271 13 P C -0.681 176.570 177.300 -0.082 0.000 1.233 13 P CA -0.008 63.039 63.100 -0.090 0.000 0.789 13 P CB 0.622 32.213 31.700 -0.183 0.000 0.951 14 V N 1.452 121.287 119.914 -0.132 0.000 2.604 14 V HA 0.297 4.418 4.120 0.002 0.000 0.305 14 V C -0.387 175.642 176.094 -0.108 0.000 1.043 14 V CA -0.514 61.784 62.300 -0.003 0.000 0.888 14 V CB 1.169 33.029 31.823 0.061 0.000 0.995 14 V HN 0.394 nan 8.190 nan 0.000 0.429 15 Y N 2.583 122.934 120.300 0.086 0.000 2.376 15 Y HA 0.707 5.259 4.550 0.002 0.000 0.325 15 Y C 0.161 176.099 175.900 0.063 0.000 1.199 15 Y CA -0.630 57.477 58.100 0.013 0.000 1.206 15 Y CB 1.947 40.361 38.460 -0.076 0.000 1.229 15 Y HN 0.404 nan 8.280 nan 0.000 0.480 16 V N 1.982 121.934 119.914 0.063 0.000 2.623 16 V HA 0.907 5.028 4.120 0.002 0.000 0.304 16 V C -0.610 175.357 176.094 -0.211 0.000 1.054 16 V CA -0.193 62.001 62.300 -0.177 0.000 0.882 16 V CB 1.473 33.085 31.823 -0.350 0.000 1.002 16 V HN 0.872 nan 8.190 nan 0.000 0.424 17 G N 3.220 111.888 108.800 -0.220 0.000 2.574 17 G HA2 0.921 4.883 3.960 0.002 0.000 0.299 17 G HA3 0.921 4.883 3.960 0.002 0.000 0.299 17 G C -0.353 174.132 174.900 -0.691 0.000 1.298 17 G CA -0.270 44.561 45.100 -0.448 0.000 0.952 17 G HN 1.599 nan 8.290 nan 0.000 0.477 18 G N -1.139 106.735 108.800 -1.543 0.000 2.313 18 G HA2 0.446 4.407 3.960 0.002 0.000 0.296 18 G HA3 0.446 4.407 3.960 0.002 0.000 0.296 18 G C -1.732 172.406 174.900 -1.270 0.000 1.356 18 G CA -0.944 43.426 45.100 -1.217 0.000 0.833 18 G HN 0.509 nan 8.290 nan 0.000 0.552 19 F N 0.872 120.524 119.950 -0.497 0.000 2.420 19 F HA 0.459 4.987 4.527 0.001 0.000 0.352 19 F C 1.684 177.341 175.800 -0.238 0.000 1.108 19 F CA -0.476 57.343 58.000 -0.301 0.000 1.162 19 F CB 1.559 40.477 39.000 -0.136 0.000 1.118 19 F HN 0.249 nan 8.300 nan 0.000 0.510 20 L N 2.666 123.842 121.223 -0.077 0.000 2.209 20 L HA 0.253 4.594 4.340 0.002 0.000 0.207 20 L C 0.814 177.684 176.870 0.000 0.000 1.094 20 L CA 0.402 55.193 54.840 -0.080 0.000 0.790 20 L CB -0.154 41.813 42.059 -0.152 0.000 0.932 20 L HN 0.664 nan 8.230 nan 0.000 0.447 21 A N -0.627 122.210 122.820 0.030 0.000 2.549 21 A HA 0.718 5.039 4.320 0.002 0.000 0.297 21 A C -1.118 176.406 177.584 -0.100 0.000 1.061 21 A CA -0.675 51.373 52.037 0.018 0.000 0.690 21 A CB 1.500 20.552 19.000 0.086 0.000 1.287 21 A HN -0.109 nan 8.150 nan 0.000 0.402 22 R N 0.803 121.242 120.500 -0.102 0.000 2.393 22 R HA 0.488 4.829 4.340 0.002 0.000 0.310 22 R C -1.483 174.785 176.300 -0.054 0.000 0.968 22 R CA -0.454 55.521 56.100 -0.209 0.000 0.867 22 R CB 0.692 30.894 30.300 -0.163 0.000 1.124 22 R HN 0.661 nan 8.270 nan 0.000 0.450 23 Y N 0.473 120.749 120.300 -0.039 0.000 2.299 23 Y HA 0.103 4.653 4.550 0.001 0.000 0.326 23 Y C 1.007 176.889 175.900 -0.031 0.000 1.164 23 Y CA -0.709 57.376 58.100 -0.025 0.000 1.234 23 Y CB 0.541 38.994 38.460 -0.012 0.000 1.219 23 Y HN 0.374 nan 8.280 nan 0.000 0.497 24 D N 2.878 123.373 120.400 0.157 0.000 2.358 24 D HA -0.006 4.635 4.640 0.002 0.000 0.258 24 D C 0.422 176.749 176.300 0.046 0.000 1.223 24 D CA 0.167 54.207 54.000 0.067 0.000 0.886 24 D CB 0.918 41.737 40.800 0.031 0.000 1.120 24 D HN 0.571 nan 8.370 nan 0.000 0.482 25 Q N 1.341 121.163 119.800 0.038 0.000 2.432 25 Q HA 0.003 4.344 4.340 0.002 0.000 0.205 25 Q C 0.795 176.800 176.000 0.008 0.000 0.945 25 Q CA 0.192 56.010 55.803 0.024 0.000 0.924 25 Q CB 0.159 28.910 28.738 0.021 0.000 1.016 25 Q HN 0.416 nan 8.270 nan 0.000 0.503 26 S N 1.457 117.160 115.700 0.005 0.000 2.693 26 S HA 0.375 4.847 4.470 0.002 0.000 0.276 26 S C -1.818 172.777 174.600 -0.009 0.000 1.192 26 S CA -1.170 57.029 58.200 -0.001 0.000 0.994 26 S CB 1.316 64.517 63.200 0.001 0.000 1.012 26 S HN -0.034 nan 8.310 nan 0.000 0.550 27 P HA 0.215 nan 4.420 nan 0.000 0.261 27 P C -0.440 176.851 177.300 -0.016 0.000 1.352 27 P CA 0.262 63.352 63.100 -0.017 0.000 0.891 27 P CB -0.181 31.511 31.700 -0.015 0.000 1.383 28 D N -0.890 119.503 120.400 -0.012 0.000 2.636 28 D HA 0.004 4.645 4.640 0.002 0.000 0.270 28 D C 0.069 176.365 176.300 -0.007 0.000 1.430 28 D CA -0.351 53.643 54.000 -0.010 0.000 0.796 28 D CB -0.477 40.319 40.800 -0.007 0.000 1.117 28 D HN 0.026 nan 8.370 nan 0.000 0.480 29 E N -0.379 119.817 120.200 -0.007 0.000 2.791 29 E HA -0.278 4.073 4.350 0.002 0.000 0.271 29 E C 1.137 177.740 176.600 0.005 0.000 1.044 29 E CA 0.558 56.957 56.400 -0.001 0.000 0.814 29 E CB -1.671 28.027 29.700 -0.003 0.000 1.400 29 E HN 0.441 nan 8.360 nan 0.000 0.423 30 A N 0.499 123.322 122.820 0.005 0.000 2.024 30 A HA -0.232 4.089 4.320 0.002 0.000 0.220 30 A C 1.908 179.499 177.584 0.011 0.000 1.164 30 A CA 1.861 53.902 52.037 0.007 0.000 0.643 30 A CB -0.187 18.816 19.000 0.006 0.000 0.806 30 A HN 0.418 nan 8.150 nan 0.000 0.451 31 E N -1.519 118.691 120.200 0.016 0.000 2.447 31 E HA 0.216 4.567 4.350 0.002 0.000 0.195 31 E C -0.192 176.424 176.600 0.026 0.000 1.028 31 E CA -0.153 56.261 56.400 0.023 0.000 0.876 31 E CB 0.225 29.943 29.700 0.029 0.000 0.885 31 E HN 0.198 nan 8.360 nan 0.000 0.500 32 L N 0.384 121.621 121.223 0.023 0.000 3.843 32 L HA -0.216 4.125 4.340 0.002 0.000 0.411 32 L C -0.355 176.538 176.870 0.039 0.000 1.205 32 L CA 0.920 55.776 54.840 0.027 0.000 0.945 32 L CB -1.948 40.125 42.059 0.024 0.000 1.929 32 L HN 0.151 nan 8.230 nan 0.000 0.934 33 L N -0.980 120.270 121.223 0.044 0.000 2.448 33 L HA 0.388 4.730 4.340 0.002 0.000 0.258 33 L C 0.735 177.643 176.870 0.064 0.000 1.104 33 L CA -1.086 53.792 54.840 0.064 0.000 0.800 33 L CB 0.511 42.614 42.059 0.073 0.000 1.241 33 L HN -0.115 nan 8.230 nan 0.000 0.472 34 L N 1.856 123.133 121.223 0.089 0.000 2.410 34 L HA 0.225 4.566 4.340 0.002 0.000 0.273 34 L C -2.070 174.812 176.870 0.021 0.000 1.152 34 L CA -1.231 53.636 54.840 0.045 0.000 0.855 34 L CB 0.310 42.395 42.059 0.043 0.000 1.129 34 L HN 0.228 nan 8.230 nan 0.000 0.463 35 P HA 0.102 nan 4.420 nan 0.000 0.268 35 P C 0.602 177.693 177.300 -0.349 0.000 1.205 35 P CA -0.181 62.819 63.100 -0.167 0.000 0.771 35 P CB 0.590 32.197 31.700 -0.155 0.000 0.858 36 R N 2.521 122.657 120.500 -0.606 0.000 2.105 36 R HA -0.189 4.152 4.340 0.002 0.000 0.239 36 R C 0.594 176.553 176.300 -0.568 0.000 1.135 36 R CA 2.118 57.515 56.100 -1.172 0.000 0.967 36 R CB -0.417 29.208 30.300 -1.125 0.000 0.861 36 R HN 0.444 nan 8.270 nan 0.000 0.442 37 D N -0.638 119.557 120.400 -0.341 0.000 2.317 37 D HA -0.052 4.589 4.640 0.002 0.000 0.211 37 D C 1.641 177.836 176.300 -0.176 0.000 0.966 37 D CA 0.438 54.316 54.000 -0.204 0.000 0.876 37 D CB 0.401 41.113 40.800 -0.147 0.000 0.927 37 D HN 0.031 nan 8.370 nan 0.000 0.519 38 V N 0.069 119.824 119.914 -0.265 0.000 2.379 38 V HA -0.151 3.970 4.120 0.002 0.000 0.245 38 V C 2.193 177.897 176.094 -0.652 0.000 1.044 38 V CA 1.024 63.113 62.300 -0.352 0.000 1.036 38 V CB 0.025 31.620 31.823 -0.381 0.000 0.664 38 V HN 0.130 nan 8.190 nan 0.000 0.453 39 V N -0.351 119.216 119.914 -0.578 0.000 2.453 39 V HA -0.178 3.943 4.120 0.002 0.000 0.247 39 V C 2.284 178.411 176.094 0.055 0.000 1.048 39 V CA 1.642 63.714 62.300 -0.379 0.000 1.049 39 V CB -0.540 31.319 31.823 0.061 0.000 0.672 39 V HN 0.600 nan 8.190 nan 0.000 0.457 40 E N -0.393 119.814 120.200 0.011 0.000 2.204 40 E HA -0.239 4.112 4.350 0.002 0.000 0.194 40 E C 2.096 178.793 176.600 0.161 0.000 0.989 40 E CA 1.219 57.683 56.400 0.107 0.000 0.824 40 E CB -0.166 29.556 29.700 0.036 0.000 0.756 40 E HN 0.794 nan 8.360 nan 0.000 0.477 41 H N -0.140 118.955 119.070 0.041 0.000 2.357 41 H HA -0.160 4.396 4.556 0.001 0.000 0.301 41 H C 1.494 176.974 175.328 0.254 0.000 1.082 41 H CA 1.587 57.713 56.048 0.129 0.000 1.342 41 H CB -0.246 29.551 29.762 0.058 0.000 1.389 41 H HN 0.140 nan 8.280 nan 0.000 0.511 42 W N 1.051 122.227 121.300 -0.208 0.000 2.332 42 W HA -0.168 4.494 4.660 0.003 0.000 0.321 42 W C 2.539 178.836 176.519 -0.370 0.000 1.219 42 W CA 1.176 58.311 57.345 -0.350 0.000 1.277 42 W CB -1.224 28.228 29.460 -0.013 0.000 1.161 42 W HN 0.261 nan 8.180 nan 0.000 0.476 43 L N -0.922 120.402 121.223 0.169 0.000 1.971 43 L HA -0.313 4.028 4.340 0.002 0.000 0.215 43 L C 2.510 179.405 176.870 0.042 0.000 1.072 43 L CA 2.291 57.202 54.840 0.118 0.000 0.758 43 L CB -1.602 40.599 42.059 0.237 0.000 0.889 43 L HN 0.081 nan 8.230 nan 0.000 0.433 44 H N 0.129 119.205 119.070 0.010 0.000 2.357 44 H HA -0.078 4.479 4.556 0.002 0.000 0.296 44 H C 1.244 176.545 175.328 -0.045 0.000 1.108 44 H CA 0.963 57.016 56.048 0.008 0.000 1.273 44 H CB -0.094 29.702 29.762 0.056 0.000 1.367 44 H HN 0.391 nan 8.280 nan 0.000 0.498 54 S N 1.603 117.315 115.700 0.020 0.000 2.456 54 S HA 0.120 4.591 4.470 0.002 0.000 0.224 54 S C 0.429 175.034 174.600 0.008 0.000 1.035 54 S CA 0.698 58.905 58.200 0.011 0.000 0.940 54 S CB 0.394 63.594 63.200 0.001 0.000 0.799 54 S HN 0.548 nan 8.310 nan 0.000 0.508 55 V N 0.410 120.329 119.914 0.008 0.000 2.427 55 V HA 0.870 4.992 4.120 0.002 0.000 0.286 55 V C -0.067 176.041 176.094 0.024 0.000 1.034 55 V CA -1.563 60.741 62.300 0.007 0.000 0.893 55 V CB 0.714 32.537 31.823 0.000 0.000 0.982 55 V HN 0.225 nan 8.190 nan 0.000 0.452 56 A N 5.316 128.147 122.820 0.017 0.000 2.492 56 A HA 0.524 4.845 4.320 0.002 0.000 0.254 56 A C -0.270 177.355 177.584 0.069 0.000 1.091 56 A CA -0.217 51.840 52.037 0.033 0.000 0.768 56 A CB 0.004 18.992 19.000 -0.020 0.000 1.028 56 A HN 1.181 nan 8.150 nan 0.000 0.498 57 L N 6.494 127.783 121.223 0.110 0.000 2.278 57 L HA 0.386 4.728 4.340 0.002 0.000 0.287 57 L C -1.881 175.064 176.870 0.126 0.000 1.072 57 L CA -1.710 53.201 54.840 0.119 0.000 0.819 57 L CB 0.913 43.050 42.059 0.130 0.000 1.176 57 L HN 0.482 nan 8.230 nan 0.000 0.435 58 P HA 0.108 nan 4.420 nan 0.000 0.274 58 P C -1.007 176.328 177.300 0.058 0.000 1.231 58 P CA -0.385 62.767 63.100 0.086 0.000 0.790 58 P CB 1.232 32.966 31.700 0.057 0.000 0.951 59 L N 3.418 124.638 121.223 -0.005 0.000 2.298 59 L HA 0.325 4.666 4.340 0.002 0.000 0.284 59 L C 0.363 177.142 176.870 -0.152 0.000 1.013 59 L CA -0.445 54.349 54.840 -0.076 0.000 0.824 59 L CB 0.966 42.957 42.059 -0.115 0.000 1.221 59 L HN 0.548 nan 8.230 nan 0.000 0.418 60 N N 4.383 122.959 118.700 -0.207 0.000 2.577 60 N HA 0.501 5.242 4.740 0.002 0.000 0.285 60 N C -1.067 174.251 175.510 -0.320 0.000 1.309 60 N CA -0.817 52.065 53.050 -0.281 0.000 0.798 60 N CB 1.237 39.527 38.487 -0.328 0.000 1.463 60 N HN 0.147 nan 8.380 nan 0.000 0.518 61 I N 0.910 121.298 120.570 -0.302 0.000 2.342 61 I HA 0.224 4.395 4.170 0.002 0.000 0.291 61 I C 0.028 176.051 176.117 -0.156 0.000 1.010 61 I CA -0.257 60.870 61.300 -0.289 0.000 1.308 61 I CB -0.389 37.463 38.000 -0.246 0.000 1.400 61 I HN 0.707 nan 8.210 nan 0.000 0.488 62 N N 6.455 125.083 118.700 -0.120 0.000 2.701 62 N HA -0.252 4.489 4.740 0.002 0.000 0.250 62 N C 0.351 175.873 175.510 0.020 0.000 1.046 62 N CA 0.880 53.915 53.050 -0.025 0.000 0.733 62 N CB -1.015 37.543 38.487 0.119 0.000 0.973 62 N HN 0.704 nan 8.380 nan 0.000 0.541 63 H N -4.212 114.824 119.070 -0.057 0.000 3.642 63 H HA -0.177 4.382 4.556 0.004 0.000 0.185 63 H C -0.058 175.159 175.328 -0.186 0.000 0.992 63 H CA 1.339 57.322 56.048 -0.108 0.000 1.216 63 H CB -1.218 28.605 29.762 0.102 0.000 1.055 63 H HN 0.529 nan 8.280 nan 0.000 0.351 64 D N 2.389 122.743 120.400 -0.077 0.000 2.338 64 D HA 0.031 4.672 4.640 0.002 0.000 0.255 64 D C 1.075 177.281 176.300 -0.157 0.000 1.237 64 D CA 0.110 54.063 54.000 -0.078 0.000 0.883 64 D CB 0.564 41.334 40.800 -0.050 0.000 1.087 64 D HN 0.298 nan 8.370 nan 0.000 0.485 65 D N 1.673 121.996 120.400 -0.128 0.000 2.350 65 D HA -0.150 4.491 4.640 0.002 0.000 0.216 65 D C 1.335 177.561 176.300 -0.124 0.000 0.968 65 D CA 0.458 54.380 54.000 -0.130 0.000 0.894 65 D CB -0.251 40.509 40.800 -0.067 0.000 0.909 65 D HN 0.330 nan 8.370 nan 0.000 0.520 66 T N -0.856 113.615 114.554 -0.139 0.000 3.067 66 T HA 0.259 4.611 4.350 0.002 0.000 0.257 66 T C 1.070 175.593 174.700 -0.296 0.000 1.105 66 T CA 0.468 62.459 62.100 -0.182 0.000 1.104 66 T CB -0.150 68.617 68.868 -0.170 0.000 0.925 66 T HN 0.228 nan 8.240 nan 0.000 0.498 67 A N 1.584 124.250 122.820 -0.257 0.000 3.293 67 A HA 0.579 4.901 4.320 0.002 0.000 0.282 67 A C 0.014 177.548 177.584 -0.083 0.000 1.394 67 A CA -0.393 51.496 52.037 -0.246 0.000 1.118 67 A CB -0.186 18.757 19.000 -0.095 0.000 1.133 67 A HN 0.288 nan 8.150 nan 0.000 0.627 68 V N 1.591 121.465 119.914 -0.066 0.000 2.427 68 V HA 0.099 4.220 4.120 0.002 0.000 0.268 68 V C 1.437 177.533 176.094 0.003 0.000 1.046 68 V CA 0.565 62.832 62.300 -0.056 0.000 0.970 68 V CB 1.081 32.880 31.823 -0.041 0.000 1.001 68 V HN 0.666 nan 8.190 nan 0.000 0.476 69 V N 2.284 122.095 119.914 -0.172 0.000 3.644 69 V HA 0.768 4.889 4.120 0.002 0.000 0.267 69 V C 0.751 176.757 176.094 -0.147 0.000 1.277 69 V CA 1.128 63.251 62.300 -0.296 0.000 1.096 69 V CB -0.047 31.255 31.823 -0.870 0.000 0.828 69 V HN 0.994 nan 8.190 nan 0.000 0.446 70 G N 0.191 108.940 108.800 -0.085 0.000 2.498 70 G HA2 0.430 4.391 3.960 0.002 0.000 0.181 70 G HA3 0.430 4.391 3.960 0.002 0.000 0.181 70 G C -1.092 173.847 174.900 0.066 0.000 1.169 70 G CA -0.025 45.073 45.100 -0.003 0.000 0.992 70 G HN 1.105 nan 8.290 nan 0.000 0.490 71 H N -1.624 117.413 119.070 -0.055 0.000 2.990 71 H HA 0.625 5.182 4.556 0.002 0.000 0.336 71 H C -1.393 173.924 175.328 -0.018 0.000 1.306 71 H CA -0.655 55.378 56.048 -0.025 0.000 1.118 71 H CB 1.115 30.879 29.762 0.003 0.000 1.856 71 H HN 0.616 nan 8.280 nan 0.000 0.538 72 V N 1.761 121.678 119.914 0.004 0.000 2.427 72 V HA 0.249 4.370 4.120 0.002 0.000 0.268 72 V C 1.470 177.610 176.094 0.076 0.000 1.046 72 V CA 0.488 62.770 62.300 -0.030 0.000 0.970 72 V CB 0.160 32.003 31.823 0.035 0.000 1.001 72 V HN 0.958 nan 8.190 nan 0.000 0.476 73 A N 4.191 127.005 122.820 -0.009 0.000 2.021 73 A HA 0.642 4.963 4.320 0.002 0.000 0.216 73 A C 1.086 178.816 177.584 0.244 0.000 1.163 73 A CA 1.151 53.304 52.037 0.194 0.000 0.676 73 A CB 0.087 19.220 19.000 0.221 0.000 0.818 73 A HN 1.188 nan 8.150 nan 0.000 0.453 77 S N 3.212 119.031 115.700 0.198 0.000 2.422 77 S HA 0.609 5.080 4.470 0.002 0.000 0.283 77 S C 0.093 174.851 174.600 0.263 0.000 1.163 77 S CA 0.134 58.507 58.200 0.289 0.000 1.054 77 S CB -0.484 62.908 63.200 0.321 0.000 0.967 77 S HN 0.653 nan 8.310 nan 0.000 0.499 78 V N 3.921 124.000 119.914 0.276 0.000 3.284 78 V HA 0.671 4.792 4.120 0.002 0.000 0.309 78 V C 1.505 177.779 176.094 0.300 0.000 1.190 78 V CA -0.957 61.477 62.300 0.224 0.000 1.038 78 V CB 0.794 32.711 31.823 0.156 0.000 1.198 78 V HN 0.766 nan 8.190 nan 0.000 0.465 79 R N 0.051 120.675 120.500 0.206 0.000 2.096 79 R HA -0.128 4.213 4.340 0.002 0.000 0.240 79 R C 1.575 178.015 176.300 0.232 0.000 1.139 79 R CA 2.600 58.815 56.100 0.193 0.000 0.952 79 R CB -0.455 29.908 30.300 0.105 0.000 0.854 79 R HN 0.917 nan 8.270 nan 0.000 0.436 80 D N -1.332 119.142 120.400 0.125 0.000 2.350 80 D HA 0.189 4.830 4.640 0.002 0.000 0.213 80 D C 0.607 176.736 176.300 -0.285 0.000 1.031 80 D CA 1.092 55.060 54.000 -0.054 0.000 0.861 80 D CB 1.079 41.751 40.800 -0.212 0.000 0.926 80 D HN 0.438 nan 8.370 nan 0.000 0.520 81 G N 0.330 108.932 108.800 -0.330 0.000 2.323 81 G HA2 0.268 4.229 3.960 0.002 0.000 0.291 81 G HA3 0.268 4.229 3.960 0.002 0.000 0.291 81 G C -2.173 172.440 174.900 -0.479 0.000 1.278 81 G CA -0.893 43.663 45.100 -0.906 0.000 0.860 81 G HN 0.060 nan 8.290 nan 0.000 0.504 82 L N 0.934 122.020 121.223 -0.229 0.000 2.277 82 L HA 0.814 5.155 4.340 0.002 0.000 0.284 82 L C -0.904 175.967 176.870 0.001 0.000 1.028 82 L CA -0.977 53.871 54.840 0.013 0.000 0.835 82 L CB 0.518 42.619 42.059 0.069 0.000 1.215 82 L HN 0.490 nan 8.230 nan 0.000 0.425 83 F N 5.315 125.094 119.950 -0.284 0.000 2.379 83 F HA 0.601 5.129 4.527 0.002 0.000 0.332 83 F C -0.151 175.436 175.800 -0.354 0.000 1.096 83 F CA -0.101 57.526 58.000 -0.621 0.000 1.105 83 F CB 1.177 39.679 39.000 -0.830 0.000 1.189 83 F HN 0.647 nan 8.300 nan 0.000 0.515 84 C N 7.745 126.483 119.300 -0.938 0.000 2.698 84 C HA 0.668 5.129 4.460 0.002 0.000 0.309 84 C C -1.870 172.744 174.990 -0.627 0.000 1.186 84 C CA -0.852 57.845 59.018 -0.536 0.000 1.474 84 C CB 0.979 28.469 27.740 -0.416 0.000 2.020 84 C HN 0.778 nan 8.230 nan 0.000 0.474 85 L N 5.667 126.743 121.223 -0.246 0.000 2.372 85 L HA 0.700 5.041 4.340 0.002 0.000 0.273 85 L C 0.229 177.020 176.870 -0.132 0.000 0.989 85 L CA 0.443 55.184 54.840 -0.165 0.000 0.841 85 L CB 0.792 42.835 42.059 -0.026 0.000 1.225 85 L HN 1.057 nan 8.230 nan 0.000 0.414 86 G N 2.901 111.599 108.800 -0.170 0.000 2.537 86 G HA2 0.529 4.490 3.960 0.002 0.000 0.323 86 G HA3 0.529 4.490 3.960 0.002 0.000 0.323 86 G C -1.414 173.334 174.900 -0.254 0.000 1.207 86 G CA -0.375 44.599 45.100 -0.209 0.000 0.976 86 G HN 0.619 nan 8.290 nan 0.000 0.487 87 C N 0.976 120.028 119.300 -0.413 0.000 2.364 87 C HA 0.568 5.029 4.460 0.002 0.000 0.324 87 C C -0.137 174.653 174.990 -0.332 0.000 1.234 87 C CA -0.515 58.203 59.018 -0.501 0.000 1.417 87 C CB 0.168 27.543 27.740 -0.607 0.000 2.101 87 C HN 0.491 nan 8.230 nan 0.000 0.466 88 V N 7.073 126.842 119.914 -0.242 0.000 2.356 88 V HA 0.240 4.361 4.120 0.002 0.000 0.258 88 V C 1.355 177.386 176.094 -0.105 0.000 1.065 88 V CA 0.644 62.875 62.300 -0.115 0.000 0.935 88 V CB 0.560 32.393 31.823 0.017 0.000 1.061 88 V HN 1.037 nan 8.190 nan 0.000 0.484 89 T N -0.287 114.227 114.554 -0.068 0.000 2.971 89 T HA 0.075 4.426 4.350 0.002 0.000 0.252 89 T C 1.061 175.766 174.700 0.009 0.000 1.022 89 T CA 0.350 62.432 62.100 -0.030 0.000 0.980 89 T CB 0.282 69.152 68.868 0.004 0.000 1.044 89 T HN 0.495 nan 8.240 nan 0.000 0.501 90 S N 3.266 118.981 115.700 0.025 0.000 2.555 90 S HA 0.154 4.625 4.470 0.002 0.000 0.293 90 S C -1.498 173.119 174.600 0.028 0.000 1.248 90 S CA -1.047 57.181 58.200 0.046 0.000 1.096 90 S CB 0.732 63.970 63.200 0.063 0.000 0.881 90 S HN 0.094 nan 8.310 nan 0.000 0.498 91 P HA -0.045 nan 4.420 nan 0.000 0.216 91 P C 1.526 178.795 177.300 -0.052 0.000 1.153 91 P CA 0.987 64.075 63.100 -0.020 0.000 0.848 91 P CB 0.141 31.837 31.700 -0.006 0.000 0.787 92 R N -1.688 118.799 120.500 -0.022 0.000 2.073 92 R HA -0.135 4.206 4.340 0.002 0.000 0.234 92 R C 2.261 178.430 176.300 -0.219 0.000 1.134 92 R CA 1.425 57.496 56.100 -0.049 0.000 0.952 92 R CB -1.083 29.278 30.300 0.102 0.000 0.850 92 R HN 0.169 nan 8.270 nan 0.000 0.433 93 F N 1.501 121.132 119.950 -0.532 0.000 2.095 93 F HA -0.171 4.357 4.527 0.003 0.000 0.298 93 F C 1.881 177.433 175.800 -0.413 0.000 1.104 93 F CA 1.454 58.981 58.000 -0.789 0.000 1.232 93 F CB -0.278 38.212 39.000 -0.849 0.000 0.987 93 F HN -0.069 nan 8.300 nan 0.000 0.475 94 L N -0.023 121.011 121.223 -0.316 0.000 2.141 94 L HA -0.172 4.169 4.340 0.002 0.000 0.209 94 L C 2.397 179.062 176.870 -0.342 0.000 1.094 94 L CA 1.572 56.212 54.840 -0.332 0.000 0.763 94 L CB -0.708 41.269 42.059 -0.137 0.000 0.908 94 L HN 0.186 nan 8.230 nan 0.000 0.437 95 E N 1.104 121.138 120.200 -0.276 0.000 2.072 95 E HA -0.191 4.161 4.350 0.002 0.000 0.191 95 E C 2.069 178.486 176.600 -0.304 0.000 0.985 95 E CA 1.359 57.618 56.400 -0.235 0.000 0.801 95 E CB -0.196 29.407 29.700 -0.161 0.000 0.750 95 E HN 0.407 nan 8.360 nan 0.000 0.452 96 I N -0.158 120.189 120.570 -0.371 0.000 2.208 96 I HA -0.265 3.907 4.170 0.002 0.000 0.245 96 I C 2.241 178.049 176.117 -0.516 0.000 1.097 96 I CA 0.924 61.991 61.300 -0.389 0.000 1.363 96 I CB -0.286 37.483 38.000 -0.386 0.000 1.051 96 I HN 0.058 nan 8.210 nan 0.000 0.413 97 V N 0.657 120.173 119.914 -0.664 0.000 2.358 97 V HA -0.234 3.887 4.120 0.002 0.000 0.246 97 V C 2.668 178.396 176.094 -0.609 0.000 1.047 97 V CA 1.579 63.428 62.300 -0.752 0.000 1.035 97 V CB -0.769 30.657 31.823 -0.662 0.000 0.658 97 V HN 0.402 nan 8.190 nan 0.000 0.452 98 R N 0.460 120.710 120.500 -0.418 0.000 2.083 98 R HA -0.150 4.191 4.340 0.002 0.000 0.237 98 R C 2.476 178.601 176.300 -0.292 0.000 1.137 98 R CA 1.832 57.754 56.100 -0.296 0.000 0.951 98 R CB -0.361 29.806 30.300 -0.223 0.000 0.851 98 R HN 0.458 nan 8.270 nan 0.000 0.434 99 R N -0.447 119.874 120.500 -0.298 0.000 2.081 99 R HA -0.057 4.284 4.340 0.002 0.000 0.235 99 R C 2.281 178.404 176.300 -0.295 0.000 1.131 99 R CA 1.397 57.347 56.100 -0.251 0.000 0.960 99 R CB -0.293 29.876 30.300 -0.218 0.000 0.856 99 R HN 0.240 nan 8.270 nan 0.000 0.436 100 A N 1.030 123.574 122.820 -0.461 0.000 1.929 100 A HA -0.137 4.184 4.320 0.002 0.000 0.216 100 A C 2.198 179.491 177.584 -0.485 0.000 1.176 100 A CA 1.581 53.304 52.037 -0.523 0.000 0.628 100 A CB -0.451 18.062 19.000 -0.812 0.000 0.816 100 A HN 0.416 nan 8.150 nan 0.000 0.444 101 S N 1.053 116.402 115.700 -0.586 0.000 2.419 101 S HA -0.214 4.258 4.470 0.002 0.000 0.233 101 S C 1.574 176.117 174.600 -0.095 0.000 1.016 101 S CA 1.453 59.530 58.200 -0.205 0.000 0.974 101 S CB -0.519 62.590 63.200 -0.151 0.000 0.786 101 S HN 0.803 nan 8.310 nan 0.000 0.492 102 E N 0.877 120.994 120.200 -0.139 0.000 2.478 102 E HA 0.027 4.378 4.350 0.002 0.000 0.198 102 E C 1.031 177.595 176.600 -0.060 0.000 1.046 102 E CA 0.560 56.907 56.400 -0.088 0.000 0.870 102 E CB 0.000 29.640 29.700 -0.099 0.000 0.818 102 E HN 0.266 nan 8.360 nan 0.000 0.527 103 K N 0.610 120.975 120.400 -0.058 0.000 2.646 103 K HA 0.233 4.554 4.320 0.002 0.000 0.206 103 K C -0.579 176.028 176.600 0.011 0.000 1.069 103 K CA -0.101 56.169 56.287 -0.028 0.000 1.067 103 K CB 1.206 33.682 32.500 -0.040 0.000 0.807 103 K HN 0.048 nan 8.250 nan 0.000 0.482 104 S N 1.000 116.720 115.700 0.033 0.000 2.478 104 S HA 0.255 4.726 4.470 0.002 0.000 0.312 104 S C 0.772 175.396 174.600 0.039 0.000 1.094 104 S CA -0.463 57.778 58.200 0.069 0.000 1.081 104 S CB 1.132 64.429 63.200 0.163 0.000 1.007 104 S HN 0.044 nan 8.310 nan 0.000 0.475 105 E N 3.405 123.621 120.200 0.027 0.000 2.152 105 E HA -0.069 4.283 4.350 0.002 0.000 0.192 105 E C 1.744 178.353 176.600 0.015 0.000 0.983 105 E CA 0.532 56.941 56.400 0.016 0.000 0.818 105 E CB -0.325 29.381 29.700 0.010 0.000 0.758 105 E HN 0.644 nan 8.360 nan 0.000 0.467 106 L N 0.920 122.151 121.223 0.013 0.000 2.012 106 L HA -0.148 4.193 4.340 0.002 0.000 0.210 106 L C 2.252 179.132 176.870 0.016 0.000 1.073 106 L CA 1.368 56.211 54.840 0.004 0.000 0.748 106 L CB -0.522 41.525 42.059 -0.019 0.000 0.891 106 L HN -0.104 nan 8.230 nan 0.000 0.431 107 V N -0.212 119.720 119.914 0.031 0.000 2.427 107 V HA -0.236 3.885 4.120 0.002 0.000 0.248 107 V C 2.678 178.788 176.094 0.026 0.000 1.051 107 V CA 1.660 63.982 62.300 0.037 0.000 1.048 107 V CB -0.885 30.977 31.823 0.064 0.000 0.666 107 V HN 0.751 nan 8.190 nan 0.000 0.456 108 S N -0.040 115.672 115.700 0.021 0.000 2.447 108 S HA -0.174 4.297 4.470 0.002 0.000 0.233 108 S C 1.992 176.601 174.600 0.016 0.000 1.006 108 S CA 0.973 59.181 58.200 0.013 0.000 0.957 108 S CB -0.465 62.739 63.200 0.008 0.000 0.773 108 S HN 0.555 nan 8.310 nan 0.000 0.507 109 R N 1.438 121.949 120.500 0.018 0.000 2.115 109 R HA 0.214 4.555 4.340 0.002 0.000 0.230 109 R C 1.268 177.585 176.300 0.028 0.000 1.111 109 R CA 0.655 56.766 56.100 0.019 0.000 0.976 109 R CB -0.642 29.668 30.300 0.016 0.000 0.870 109 R HN 0.619 nan 8.270 nan 0.000 0.445 110 G N 0.376 109.200 108.800 0.040 0.000 2.699 110 G HA2 -0.169 3.792 3.960 0.002 0.000 0.686 110 G HA3 -0.169 3.792 3.960 0.002 0.000 0.686 110 G C -2.537 172.413 174.900 0.084 0.000 1.301 110 G CA -0.711 44.425 45.100 0.060 0.000 0.816 110 G HN 0.046 nan 8.290 nan 0.000 0.595 111 P HA 0.463 nan 4.420 nan 0.000 0.312 111 P C 0.671 178.002 177.300 0.052 0.000 1.307 111 P CA 0.401 63.583 63.100 0.137 0.000 0.738 111 P CB 0.082 31.904 31.700 0.202 0.000 1.422 112 V N -3.275 116.644 119.914 0.009 0.000 2.455 112 V HA 0.188 4.310 4.120 0.002 0.000 0.273 112 V C 1.827 177.911 176.094 -0.016 0.000 1.045 112 V CA 0.302 62.598 62.300 -0.007 0.000 0.976 112 V CB -0.396 31.414 31.823 -0.021 0.000 0.993 112 V HN 0.810 nan 8.190 nan 0.000 0.475 113 S N 5.125 120.823 115.700 -0.004 0.000 2.498 113 S HA -0.262 4.210 4.470 0.002 0.000 0.391 113 S C 0.510 175.105 174.600 -0.008 0.000 1.216 113 S CA 2.943 61.141 58.200 -0.003 0.000 1.870 113 S CB -1.535 61.663 63.200 -0.004 0.000 1.585 113 S HN 1.039 nan 8.310 nan 0.000 0.491 114 P HA 0.133 nan 4.420 nan 0.000 0.226 114 P C 0.348 177.631 177.300 -0.028 0.000 1.153 114 P CA 0.520 63.612 63.100 -0.014 0.000 0.777 114 P CB -0.238 31.459 31.700 -0.006 0.000 0.794 115 L N 1.297 122.486 121.223 -0.057 0.000 2.417 115 L HA 0.162 4.503 4.340 0.002 0.000 0.268 115 L C 1.162 178.033 176.870 0.001 0.000 1.158 115 L CA -0.715 54.063 54.840 -0.103 0.000 0.819 115 L CB 0.489 42.339 42.059 -0.349 0.000 1.112 115 L HN 0.055 nan 8.230 nan 0.000 0.458 116 Q N 2.544 122.366 119.800 0.036 0.000 2.296 116 Q HA 0.317 4.659 4.340 0.002 0.000 0.262 116 Q C -2.506 173.590 176.000 0.161 0.000 0.981 116 Q CA -1.898 53.947 55.803 0.070 0.000 0.905 116 Q CB 0.398 29.151 28.738 0.026 0.000 1.186 116 Q HN 0.286 nan 8.270 nan 0.000 0.399 117 P HA -0.047 nan 4.420 nan 0.000 0.265 117 P C -1.027 176.277 177.300 0.007 0.000 1.187 117 P CA 0.535 63.686 63.100 0.085 0.000 0.766 117 P CB 0.425 32.148 31.700 0.038 0.000 0.820 118 D N 2.191 122.538 120.400 -0.090 0.000 2.337 118 D HA 0.062 4.703 4.640 0.002 0.000 0.238 118 D C 0.638 176.814 176.300 -0.207 0.000 1.331 118 D CA -0.367 53.513 54.000 -0.200 0.000 0.967 118 D CB 0.556 41.125 40.800 -0.384 0.000 1.382 118 D HN 0.055 nan 8.370 nan 0.000 0.549 119 K N 0.495 120.826 120.400 -0.116 0.000 2.059 119 K HA -0.133 4.189 4.320 0.002 0.000 0.212 119 K C 1.767 178.321 176.600 -0.078 0.000 1.050 119 K CA 1.383 57.623 56.287 -0.079 0.000 0.927 119 K CB 0.195 32.654 32.500 -0.068 0.000 0.714 119 K HN 0.219 nan 8.250 nan 0.000 0.447 120 V N 0.941 120.783 119.914 -0.121 0.000 2.307 120 V HA -0.204 3.917 4.120 0.002 0.000 0.245 120 V C 2.313 178.329 176.094 -0.130 0.000 1.045 120 V CA 1.453 63.682 62.300 -0.119 0.000 1.024 120 V CB -0.254 31.480 31.823 -0.149 0.000 0.651 120 V HN 0.094 nan 8.190 nan 0.000 0.449 121 V N -0.137 119.649 119.914 -0.213 0.000 2.343 121 V HA -0.272 3.849 4.120 0.002 0.000 0.247 121 V C 2.399 178.345 176.094 -0.247 0.000 1.051 121 V CA 2.111 64.253 62.300 -0.263 0.000 1.036 121 V CB -0.638 30.934 31.823 -0.417 0.000 0.654 121 V HN 0.619 nan 8.190 nan 0.000 0.451 122 E N -0.841 119.206 120.200 -0.256 0.000 2.106 122 E HA -0.202 4.149 4.350 0.002 0.000 0.192 122 E C 2.021 178.576 176.600 -0.075 0.000 0.984 122 E CA 1.323 57.653 56.400 -0.117 0.000 0.806 122 E CB -0.182 29.477 29.700 -0.068 0.000 0.750 122 E HN 0.632 nan 8.360 nan 0.000 0.458 123 F N 1.390 121.241 119.950 -0.164 0.000 2.102 123 F HA -0.158 4.370 4.527 0.002 0.000 0.298 123 F C 1.919 177.612 175.800 -0.179 0.000 1.105 123 F CA 1.210 59.117 58.000 -0.156 0.000 1.239 123 F CB -0.066 38.832 39.000 -0.170 0.000 0.991 123 F HN -0.090 nan 8.300 nan 0.000 0.474 124 L N -0.609 120.540 121.223 -0.124 0.000 2.083 124 L HA -0.244 4.097 4.340 0.002 0.000 0.209 124 L C 2.484 179.155 176.870 -0.331 0.000 1.083 124 L CA 1.426 56.092 54.840 -0.290 0.000 0.752 124 L CB -0.895 40.763 42.059 -0.668 0.000 0.899 124 L HN 0.082 nan 8.230 nan 0.000 0.433 125 S N -0.144 115.451 115.700 -0.174 0.000 2.399 125 S HA -0.113 4.358 4.470 0.002 0.000 0.231 125 S C 1.947 176.551 174.600 0.007 0.000 1.022 125 S CA 1.239 59.513 58.200 0.123 0.000 0.983 125 S CB -0.400 62.921 63.200 0.202 0.000 0.803 125 S HN 0.626 nan 8.310 nan 0.000 0.480 126 G N 0.354 109.047 108.800 -0.179 0.000 2.426 126 G HA2 -0.034 3.927 3.960 0.002 0.000 0.214 126 G HA3 -0.034 3.927 3.960 0.002 0.000 0.214 126 G C 1.559 176.234 174.900 -0.374 0.000 1.156 126 G CA 0.592 45.543 45.100 -0.247 0.000 0.802 126 G HN 0.485 nan 8.290 nan 0.000 0.534 127 S N -0.396 114.923 115.700 -0.636 0.000 2.357 127 S HA 0.063 4.534 4.470 0.002 0.000 0.221 127 S C 0.410 174.483 174.600 -0.879 0.000 1.031 127 S CA 0.583 58.246 58.200 -0.895 0.000 0.982 127 S CB -0.168 62.240 63.200 -1.320 0.000 0.853 127 S HN 0.378 nan 8.310 nan 0.000 0.458 128 Y N 0.352 120.656 120.300 0.007 0.000 2.635 128 Y HA 0.592 5.143 4.550 0.002 0.000 0.373 128 Y C 0.826 176.861 175.900 0.225 0.000 1.000 128 Y CA -1.008 57.170 58.100 0.130 0.000 1.219 128 Y CB -0.287 38.290 38.460 0.194 0.000 1.294 128 Y HN 0.174 nan 8.280 nan 0.000 0.612 129 A N 0.297 123.222 122.820 0.176 0.000 2.239 129 A HA 0.335 4.656 4.320 0.002 0.000 0.209 129 A C 1.360 179.024 177.584 0.133 0.000 1.171 129 A CA 0.880 53.017 52.037 0.167 0.000 0.768 129 A CB -0.342 18.706 19.000 0.081 0.000 0.790 129 A HN 0.598 nan 8.150 nan 0.000 0.478 130 G N -1.436 107.449 108.800 0.141 0.000 2.473 130 G HA2 0.557 4.518 3.960 0.002 0.000 0.321 130 G HA3 0.557 4.518 3.960 0.002 0.000 0.321 130 G C -1.380 173.559 174.900 0.065 0.000 1.200 130 G CA -0.423 44.733 45.100 0.094 0.000 0.963 130 G HN 0.082 nan 8.290 nan 0.000 0.483 131 L N 0.127 121.360 121.223 0.017 0.000 2.354 131 L HA 0.823 5.164 4.340 0.002 0.000 0.269 131 L C -0.048 176.807 176.870 -0.026 0.000 1.005 131 L CA -0.709 54.108 54.840 -0.038 0.000 0.819 131 L CB 2.404 44.402 42.059 -0.101 0.000 1.311 131 L HN 0.525 nan 8.230 nan 0.000 0.423 132 S N 2.850 118.517 115.700 -0.055 0.000 2.706 132 S HA 0.474 4.945 4.470 0.002 0.000 0.270 132 S C -1.584 172.989 174.600 -0.045 0.000 1.163 132 S CA -0.479 57.713 58.200 -0.013 0.000 1.042 132 S CB 0.644 63.888 63.200 0.074 0.000 1.079 132 S HN 0.508 nan 8.310 nan 0.000 0.474 133 L N 6.030 127.194 121.223 -0.099 0.000 2.268 133 L HA 0.815 5.157 4.340 0.002 0.000 0.289 133 L C -0.265 176.498 176.870 -0.180 0.000 1.064 133 L CA 0.837 55.538 54.840 -0.233 0.000 0.824 133 L CB 0.169 41.980 42.059 -0.414 0.000 1.202 133 L HN 0.809 nan 8.230 nan 0.000 0.433 134 S N 1.235 116.840 115.700 -0.159 0.000 2.655 134 S HA 0.462 4.933 4.470 0.002 0.000 0.263 134 S C -0.440 174.042 174.600 -0.196 0.000 1.091 134 S CA -0.604 57.517 58.200 -0.131 0.000 0.865 134 S CB -0.184 62.996 63.200 -0.034 0.000 1.146 134 S HN 0.533 nan 8.310 nan 0.000 0.482 156 K N -0.788 119.669 120.400 0.095 0.000 2.121 156 K HA 0.153 4.474 4.320 0.002 0.000 0.203 156 K C -0.363 176.292 176.600 0.091 0.000 1.041 156 K CA 1.043 57.351 56.287 0.035 0.000 0.969 156 K CB 0.344 32.830 32.500 -0.024 0.000 0.799 156 K HN 0.730 nan 8.250 nan 0.000 0.456 157 H N -2.933 116.174 119.070 0.061 0.000 2.917 157 H HA 0.288 4.844 4.556 0.001 0.000 0.299 157 H C -1.687 173.622 175.328 -0.031 0.000 1.418 157 H CA -0.978 55.080 56.048 0.017 0.000 1.138 157 H CB 0.888 30.652 29.762 0.004 0.000 1.830 157 H HN -0.171 nan 8.280 nan 0.000 0.514 158 V N 0.788 120.788 119.914 0.144 0.000 2.495 158 V HA 0.642 4.763 4.120 0.002 0.000 0.298 158 V C 0.079 176.223 176.094 0.083 0.000 1.031 158 V CA -0.252 62.061 62.300 0.021 0.000 0.871 158 V CB 1.090 32.867 31.823 -0.076 0.000 0.988 158 V HN 0.961 nan 8.190 nan 0.000 0.432 159 A N 5.833 128.639 122.820 -0.023 0.000 2.317 159 A HA 0.849 5.170 4.320 0.002 0.000 0.327 159 A C -0.795 176.686 177.584 -0.173 0.000 1.178 159 A CA -0.582 51.329 52.037 -0.211 0.000 0.817 159 A CB 0.763 19.369 19.000 -0.657 0.000 1.189 159 A HN 0.799 nan 8.150 nan 0.000 0.489 160 L N 2.352 123.479 121.223 -0.160 0.000 2.276 160 L HA 0.498 4.839 4.340 0.002 0.000 0.286 160 L C -0.117 176.780 176.870 0.044 0.000 1.061 160 L CA -0.431 54.383 54.840 -0.043 0.000 0.807 160 L CB 0.614 42.618 42.059 -0.091 0.000 1.177 160 L HN 0.955 nan 8.230 nan 0.000 0.429 161 C N -0.447 118.964 119.300 0.186 0.000 3.318 161 C HA 0.455 4.916 4.460 0.002 0.000 0.329 161 C C 1.624 176.770 174.990 0.260 0.000 1.449 161 C CA -0.317 58.857 59.018 0.261 0.000 1.397 161 C CB 1.362 29.183 27.740 0.136 0.000 1.810 161 C HN 0.828 nan 8.230 nan 0.000 0.449 162 S N 0.127 115.933 115.700 0.177 0.000 2.419 162 S HA 0.144 4.615 4.470 0.002 0.000 0.233 162 S C 0.476 175.118 174.600 0.069 0.000 1.016 162 S CA 1.302 59.542 58.200 0.066 0.000 0.974 162 S CB -0.850 62.360 63.200 0.016 0.000 0.786 162 S HN 1.484 nan 8.310 nan 0.000 0.492 163 V N -1.146 118.822 119.914 0.090 0.000 3.147 163 V HA 0.765 4.887 4.120 0.002 0.000 0.299 163 V C 0.028 176.176 176.094 0.091 0.000 1.302 163 V CA -0.745 61.604 62.300 0.082 0.000 1.015 163 V CB 1.240 33.105 31.823 0.069 0.000 1.086 163 V HN 0.300 nan 8.190 nan 0.000 0.437 164 G N 0.406 109.258 108.800 0.086 0.000 2.410 164 G HA2 0.581 4.542 3.960 0.002 0.000 0.330 164 G HA3 0.581 4.542 3.960 0.002 0.000 0.330 164 G C 0.140 175.092 174.900 0.087 0.000 1.142 164 G CA -0.658 44.494 45.100 0.086 0.000 0.902 164 G HN 0.736 nan 8.290 nan 0.000 0.491 165 R N -0.193 120.359 120.500 0.087 0.000 2.075 165 R HA 0.048 4.389 4.340 0.002 0.000 0.226 165 R C 1.021 177.365 176.300 0.074 0.000 1.114 165 R CA 0.438 56.583 56.100 0.075 0.000 0.972 165 R CB 0.015 30.357 30.300 0.070 0.000 0.869 165 R HN 0.430 nan 8.270 nan 0.000 0.437 166 R N 1.421 121.968 120.500 0.078 0.000 2.643 166 R HA 0.098 4.439 4.340 0.002 0.000 0.270 166 R C -0.043 176.316 176.300 0.098 0.000 1.061 166 R CA -0.113 56.036 56.100 0.082 0.000 1.107 166 R CB 0.468 30.815 30.300 0.078 0.000 0.999 166 R HN 0.059 nan 8.270 nan 0.000 0.460 167 R N 0.401 120.969 120.500 0.113 0.000 2.570 167 R HA 0.010 4.351 4.340 0.002 0.000 0.277 167 R C 0.972 177.341 176.300 0.114 0.000 1.039 167 R CA 1.263 57.473 56.100 0.183 0.000 1.065 167 R CB 0.372 30.801 30.300 0.215 0.000 0.964 167 R HN 0.981 nan 8.270 nan 0.000 0.428 168 G N 1.582 110.445 108.800 0.105 0.000 2.155 168 G HA2 -0.315 3.646 3.960 0.002 0.000 0.257 168 G HA3 -0.315 3.646 3.960 0.002 0.000 0.257 168 G C 0.477 175.429 174.900 0.088 0.000 0.983 168 G CA 0.731 45.843 45.100 0.021 0.000 0.676 168 G HN 0.692 nan 8.290 nan 0.000 0.528 169 T N -1.204 113.404 114.554 0.090 0.000 3.418 169 T HA 0.556 4.907 4.350 0.002 0.000 0.239 169 T C 0.715 175.454 174.700 0.065 0.000 0.905 169 T CA 0.021 62.165 62.100 0.073 0.000 0.929 169 T CB 0.650 69.548 68.868 0.051 0.000 1.121 169 T HN 0.726 nan 8.240 nan 0.000 0.608 170 L N 2.306 123.589 121.223 0.099 0.000 2.416 170 L HA 0.588 4.930 4.340 0.002 0.000 0.272 170 L C 0.235 177.147 176.870 0.071 0.000 1.161 170 L CA -0.164 54.733 54.840 0.095 0.000 0.845 170 L CB 0.215 42.341 42.059 0.112 0.000 1.119 170 L HN 0.405 nan 8.230 nan 0.000 0.464 171 A N 5.496 128.325 122.820 0.015 0.000 2.260 171 A HA 0.632 4.953 4.320 0.002 0.000 0.308 171 A C -0.834 176.661 177.584 -0.148 0.000 1.254 171 A CA -0.528 51.426 52.037 -0.138 0.000 0.874 171 A CB 0.761 19.640 19.000 -0.201 0.000 1.153 171 A HN 0.526 nan 8.150 nan 0.000 0.527 172 V N 4.171 124.008 119.914 -0.129 0.000 2.357 172 V HA 0.333 4.454 4.120 0.002 0.000 0.284 172 V C -0.971 175.088 176.094 -0.058 0.000 1.018 172 V CA -0.247 62.058 62.300 0.008 0.000 0.841 172 V CB 0.402 32.297 31.823 0.120 0.000 0.991 172 V HN 0.800 nan 8.190 nan 0.000 0.437 173 Y N 2.535 122.993 120.300 0.264 0.000 2.453 173 Y HA 0.868 5.419 4.550 0.002 0.000 0.326 173 Y C 0.815 176.971 175.900 0.428 0.000 1.186 173 Y CA -0.240 58.023 58.100 0.272 0.000 1.200 173 Y CB 2.230 40.799 38.460 0.182 0.000 1.247 173 Y HN 0.744 nan 8.280 nan 0.000 0.482 174 G N 0.713 109.834 108.800 0.536 0.000 2.489 174 G HA2 0.259 4.221 3.960 0.002 0.000 0.291 174 G HA3 0.259 4.221 3.960 0.002 0.000 0.291 174 G C -0.460 174.630 174.900 0.316 0.000 1.487 174 G CA -0.933 44.445 45.100 0.463 0.000 0.795 174 G HN 0.365 nan 8.290 nan 0.000 0.513 175 R N -0.208 120.384 120.500 0.153 0.000 2.153 175 R HA 0.092 4.433 4.340 0.002 0.000 0.218 175 R C 0.143 176.553 176.300 0.183 0.000 1.072 175 R CA 0.543 56.742 56.100 0.165 0.000 0.990 175 R CB 0.165 30.489 30.300 0.040 0.000 0.889 175 R HN 0.582 nan 8.270 nan 0.000 0.452 176 D N 0.677 121.123 120.400 0.077 0.000 2.278 176 D HA 0.143 4.784 4.640 0.002 0.000 0.245 176 D C -1.744 174.440 176.300 -0.193 0.000 1.052 176 D CA -2.114 51.844 54.000 -0.069 0.000 0.834 176 D CB 2.702 43.516 40.800 0.023 0.000 1.194 176 D HN -0.133 nan 8.370 nan 0.000 0.481 177 P HA -0.111 nan 4.420 nan 0.000 0.220 177 P C 0.855 177.955 177.300 -0.332 0.000 1.148 177 P CA 0.769 63.386 63.100 -0.805 0.000 0.803 177 P CB 0.737 31.388 31.700 -1.749 0.000 0.782 178 E N -0.840 119.287 120.200 -0.122 0.000 2.072 178 E HA -0.160 4.192 4.350 0.002 0.000 0.190 178 E C 1.878 178.548 176.600 0.117 0.000 0.982 178 E CA 0.874 57.310 56.400 0.060 0.000 0.803 178 E CB -0.848 28.933 29.700 0.135 0.000 0.755 178 E HN 0.355 nan 8.360 nan 0.000 0.453 179 W N 2.614 123.895 121.300 -0.032 0.000 2.358 179 W HA -0.142 4.519 4.660 0.002 0.000 0.303 179 W C 1.387 177.919 176.519 0.022 0.000 1.208 179 W CA 1.732 59.077 57.345 -0.000 0.000 1.274 179 W CB -0.188 29.281 29.460 0.014 0.000 1.138 179 W HN -0.122 nan 8.180 nan 0.000 0.515 183 R N -0.158 120.101 120.500 -0.402 0.000 2.153 183 R HA 0.147 4.488 4.340 0.002 0.000 0.218 183 R C 0.162 176.071 176.300 -0.652 0.000 1.072 183 R CA 0.808 56.508 56.100 -0.667 0.000 0.990 183 R CB 0.125 29.858 30.300 -0.945 0.000 0.889 183 R HN -0.069 nan 8.270 nan 0.000 0.452 184 F N 0.629 120.507 119.950 -0.120 0.000 2.335 184 F HA 0.305 4.833 4.527 0.002 0.000 0.365 184 F C -1.433 174.331 175.800 -0.061 0.000 1.122 184 F CA -2.720 55.258 58.000 -0.036 0.000 1.151 184 F CB 1.331 40.342 39.000 0.017 0.000 1.282 184 F HN -0.096 nan 8.300 nan 0.000 0.513 185 P HA -0.163 nan 4.420 nan 0.000 0.219 185 P C 1.099 178.427 177.300 0.047 0.000 1.146 185 P CA 1.238 64.346 63.100 0.012 0.000 0.808 185 P CB 0.276 31.966 31.700 -0.017 0.000 0.779 186 D N -0.752 119.718 120.400 0.116 0.000 2.218 186 D HA -0.059 4.583 4.640 0.002 0.000 0.204 186 D C 0.853 177.200 176.300 0.078 0.000 0.976 186 D CA 0.646 54.713 54.000 0.112 0.000 0.853 186 D CB -0.242 40.672 40.800 0.191 0.000 0.939 186 D HN 0.227 nan 8.370 nan 0.000 0.481 187 L N 1.271 122.514 121.223 0.032 0.000 2.455 187 L HA 0.068 4.409 4.340 0.002 0.000 0.272 187 L C 0.903 177.743 176.870 -0.049 0.000 1.174 187 L CA 0.250 55.041 54.840 -0.082 0.000 0.869 187 L CB 0.790 42.696 42.059 -0.255 0.000 1.130 187 L HN -0.199 nan 8.230 nan 0.000 0.474 188 T N 1.726 116.254 114.554 -0.043 0.000 2.918 188 T HA 0.280 4.631 4.350 0.002 0.000 0.283 188 T C 1.152 175.835 174.700 -0.029 0.000 1.001 188 T CA 0.093 62.179 62.100 -0.023 0.000 1.041 188 T CB 1.842 70.707 68.868 -0.006 0.000 1.028 188 T HN 0.750 nan 8.240 nan 0.000 0.511 189 A N 1.719 124.529 122.820 -0.016 0.000 1.940 189 A HA -0.000 4.321 4.320 0.002 0.000 0.219 189 A C 2.444 180.023 177.584 -0.008 0.000 1.176 189 A CA 2.027 54.058 52.037 -0.010 0.000 0.631 189 A CB -1.070 17.927 19.000 -0.004 0.000 0.814 189 A HN 0.897 nan 8.150 nan 0.000 0.446 190 A N -0.157 122.660 122.820 -0.005 0.000 1.930 190 A HA -0.137 4.184 4.320 0.002 0.000 0.217 190 A C 1.755 179.338 177.584 -0.003 0.000 1.175 190 A CA 1.750 53.787 52.037 0.000 0.000 0.627 190 A CB -0.501 18.503 19.000 0.005 0.000 0.815 190 A HN 0.462 nan 8.150 nan 0.000 0.443 191 D N -0.177 120.211 120.400 -0.018 0.000 2.097 191 D HA -0.130 4.511 4.640 0.002 0.000 0.195 191 D C 2.168 178.436 176.300 -0.054 0.000 0.989 191 D CA 1.203 55.178 54.000 -0.040 0.000 0.827 191 D CB -0.359 40.389 40.800 -0.087 0.000 0.966 191 D HN 0.454 nan 8.370 nan 0.000 0.456 192 R N 0.263 120.728 120.500 -0.058 0.000 2.115 192 R HA -0.096 4.245 4.340 0.002 0.000 0.230 192 R C 1.685 178.011 176.300 0.045 0.000 1.111 192 R CA 1.060 57.148 56.100 -0.021 0.000 0.976 192 R CB -0.138 30.152 30.300 -0.016 0.000 0.870 192 R HN 0.129 nan 8.270 nan 0.000 0.445 193 D N -0.203 120.210 120.400 0.022 0.000 2.224 193 D HA -0.049 4.593 4.640 0.002 0.000 0.205 193 D C 1.899 178.213 176.300 0.024 0.000 0.965 193 D CA 1.104 55.115 54.000 0.019 0.000 0.852 193 D CB -0.091 40.712 40.800 0.004 0.000 0.947 193 D HN 0.231 nan 8.370 nan 0.000 0.494 194 G N 0.196 109.015 108.800 0.030 0.000 2.418 194 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 194 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 194 G C 1.653 176.598 174.900 0.075 0.000 1.158 194 G CA 0.598 45.724 45.100 0.043 0.000 0.771 194 G HN 0.315 nan 8.290 nan 0.000 0.545 195 L N -0.476 120.810 121.223 0.105 0.000 2.044 195 L HA 0.088 4.429 4.340 0.002 0.000 0.205 195 L C 2.880 179.921 176.870 0.285 0.000 1.075 195 L CA 0.988 55.947 54.840 0.198 0.000 0.747 195 L CB -0.401 41.785 42.059 0.212 0.000 0.903 195 L HN 0.113 nan 8.230 nan 0.000 0.435 196 R N 0.348 120.989 120.500 0.235 0.000 2.103 196 R HA -0.232 4.109 4.340 0.002 0.000 0.242 196 R C 2.279 178.409 176.300 -0.283 0.000 1.142 196 R CA 1.596 57.667 56.100 -0.049 0.000 0.960 196 R CB -0.274 29.988 30.300 -0.063 0.000 0.858 196 R HN 0.388 nan 8.270 nan 0.000 0.439 197 A N 0.658 123.414 122.820 -0.107 0.000 1.902 197 A HA -0.223 4.098 4.320 0.002 0.000 0.217 197 A C 2.047 179.587 177.584 -0.073 0.000 1.181 197 A CA 1.476 53.450 52.037 -0.105 0.000 0.623 197 A CB -0.401 18.576 19.000 -0.038 0.000 0.818 197 A HN 0.509 nan 8.150 nan 0.000 0.443 198 Q N -1.549 118.263 119.800 0.021 0.000 1.990 198 Q HA -0.171 4.170 4.340 0.002 0.000 0.200 198 Q C 1.155 177.226 176.000 0.119 0.000 0.980 198 Q CA 1.175 57.029 55.803 0.085 0.000 0.832 198 Q CB -0.415 28.413 28.738 0.149 0.000 0.897 198 Q HN 0.881 nan 8.270 nan 0.000 0.427 199 W N 3.372 124.722 121.300 0.084 0.000 1.872 199 W HA 0.012 4.673 4.660 0.002 0.000 0.503 199 W C 0.284 176.861 176.519 0.097 0.000 0.794 199 W CA 0.758 58.169 57.345 0.109 0.000 1.972 199 W CB -0.703 28.828 29.460 0.118 0.000 1.730 199 W HN 0.379 nan 8.180 nan 0.000 0.253 200 Q N 1.082 120.850 119.800 -0.054 0.000 7.952 200 Q HA -0.102 4.239 4.340 0.002 0.000 0.369 200 Q C -0.220 175.749 176.000 -0.053 0.000 0.943 200 Q CA -0.367 55.365 55.803 -0.118 0.000 0.540 200 Q CB -0.738 27.799 28.738 -0.335 0.000 0.156 200 Q HN 0.346 nan 8.270 nan 0.000 0.899 212 D N 2.168 122.592 120.400 0.039 0.000 2.434 212 D HA 0.176 4.818 4.640 0.002 0.000 0.252 212 D C -0.496 175.847 176.300 0.071 0.000 1.185 212 D CA -0.992 53.046 54.000 0.063 0.000 0.886 212 D CB 2.101 42.949 40.800 0.079 0.000 1.148 212 D HN 0.152 nan 8.370 nan 0.000 0.483 213 P HA -0.040 nan 4.420 nan 0.000 0.236 213 P C 0.483 177.833 177.300 0.084 0.000 1.177 213 P CA -0.099 63.037 63.100 0.060 0.000 0.773 213 P CB 0.051 31.779 31.700 0.045 0.000 0.878 214 F N 2.459 122.397 119.950 -0.020 0.000 2.462 214 F HA 0.203 4.732 4.527 0.003 0.000 0.360 214 F C 1.018 176.817 175.800 -0.003 0.000 1.134 214 F CA -0.484 57.505 58.000 -0.018 0.000 1.148 214 F CB 0.358 39.374 39.000 0.027 0.000 1.147 214 F HN -0.286 nan 8.300 nan 0.000 0.550 215 R N 3.542 123.793 120.500 -0.414 0.000 2.696 215 R HA 0.214 4.556 4.340 0.002 0.000 0.355 215 R C 0.258 176.287 176.300 -0.451 0.000 1.138 215 R CA -0.180 55.734 56.100 -0.310 0.000 1.059 215 R CB 0.659 30.857 30.300 -0.170 0.000 1.380 215 R HN 0.537 nan 8.270 nan 0.000 0.578 216 S N 0.163 115.307 115.700 -0.927 0.000 2.841 216 S HA 0.452 4.923 4.470 0.002 0.000 0.274 216 S C -1.276 173.148 174.600 -0.293 0.000 1.044 216 S CA -0.515 57.294 58.200 -0.651 0.000 0.952 216 S CB 0.879 63.592 63.200 -0.812 0.000 1.331 216 S HN 0.359 nan 8.310 nan 0.000 0.610 217 D N -1.118 119.288 120.400 0.010 0.000 2.713 217 D HA 0.260 4.901 4.640 0.002 0.000 0.306 217 D C 0.509 176.919 176.300 0.183 0.000 1.299 217 D CA 0.070 54.169 54.000 0.165 0.000 0.823 217 D CB 0.355 41.185 40.800 0.050 0.000 1.353 217 D HN 0.376 nan 8.370 nan 0.000 0.447 218 S N -1.111 114.587 115.700 -0.004 0.000 2.399 218 S HA -0.227 4.244 4.470 0.002 0.000 0.231 218 S C 1.637 176.245 174.600 0.013 0.000 1.022 218 S CA 0.819 58.994 58.200 -0.041 0.000 0.983 218 S CB -0.901 62.185 63.200 -0.190 0.000 0.803 218 S HN 0.495 nan 8.310 nan 0.000 0.480 219 Y N 2.686 123.044 120.300 0.096 0.000 2.207 219 Y HA 0.056 4.607 4.550 0.002 0.000 0.287 219 Y C 2.927 178.884 175.900 0.095 0.000 1.156 219 Y CA 0.350 58.497 58.100 0.078 0.000 1.182 219 Y CB -1.393 37.099 38.460 0.053 0.000 0.979 219 Y HN 0.414 nan 8.280 nan 0.000 0.521 220 G N -0.380 108.572 108.800 0.253 0.000 2.422 220 G HA2 -0.169 3.792 3.960 0.002 0.000 0.218 220 G HA3 -0.169 3.792 3.960 0.002 0.000 0.218 220 G C 1.650 176.682 174.900 0.221 0.000 1.140 220 G CA 0.899 46.116 45.100 0.195 0.000 0.775 220 G HN 0.387 nan 8.290 nan 0.000 0.545 221 L N -0.293 121.085 121.223 0.259 0.000 2.179 221 L HA 0.173 4.514 4.340 0.002 0.000 0.208 221 L C 2.715 179.730 176.870 0.242 0.000 1.096 221 L CA 0.138 55.160 54.840 0.303 0.000 0.779 221 L CB -0.326 41.941 42.059 0.346 0.000 0.922 221 L HN 0.141 nan 8.230 nan 0.000 0.443 222 L N -0.033 121.313 121.223 0.205 0.000 2.056 222 L HA -0.126 4.215 4.340 0.002 0.000 0.207 222 L C 2.480 179.447 176.870 0.163 0.000 1.078 222 L CA 1.564 56.511 54.840 0.179 0.000 0.749 222 L CB -0.613 41.565 42.059 0.198 0.000 0.901 222 L HN 0.316 nan 8.230 nan 0.000 0.433 223 G N -0.658 108.241 108.800 0.165 0.000 2.408 223 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 223 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 223 G C 1.252 176.232 174.900 0.134 0.000 1.150 223 G CA 0.623 45.802 45.100 0.132 0.000 0.776 223 G HN 0.351 nan 8.290 nan 0.000 0.542 224 N N 1.244 120.040 118.700 0.160 0.000 2.120 224 N HA -0.131 4.610 4.740 0.002 0.000 0.188 224 N C 2.628 178.225 175.510 0.144 0.000 1.024 224 N CA 1.655 54.806 53.050 0.168 0.000 0.852 224 N CB -0.447 38.179 38.487 0.232 0.000 1.003 224 N HN 0.435 nan 8.380 nan 0.000 0.424 225 S N -0.193 115.587 115.700 0.134 0.000 2.399 225 S HA -0.057 4.414 4.470 0.002 0.000 0.231 225 S C 2.052 176.708 174.600 0.094 0.000 1.022 225 S CA 0.985 59.235 58.200 0.083 0.000 0.983 225 S CB -0.679 62.569 63.200 0.078 0.000 0.803 225 S HN 0.062 nan 8.310 nan 0.000 0.480 226 V N 2.718 122.708 119.914 0.127 0.000 2.453 226 V HA -0.109 4.012 4.120 0.002 0.000 0.247 226 V C 2.370 178.602 176.094 0.229 0.000 1.048 226 V CA 1.886 64.289 62.300 0.173 0.000 1.049 226 V CB -0.774 31.137 31.823 0.146 0.000 0.672 226 V HN 0.440 nan 8.190 nan 0.000 0.457 227 D N 0.781 121.281 120.400 0.167 0.000 2.117 227 D HA -0.001 4.640 4.640 0.002 0.000 0.198 227 D C 1.394 177.791 176.300 0.161 0.000 0.982 227 D CA 1.282 55.381 54.000 0.166 0.000 0.828 227 D CB -0.329 40.545 40.800 0.124 0.000 0.967 227 D HN 0.476 nan 8.370 nan 0.000 0.464 231 I N 2.234 122.836 120.570 0.053 0.000 2.436 231 I HA 0.069 4.240 4.170 0.002 0.000 0.289 231 I C 1.151 177.272 176.117 0.007 0.000 1.083 231 I CA -0.115 61.214 61.300 0.047 0.000 1.372 231 I CB 0.905 38.931 38.000 0.044 0.000 1.408 231 I HN 0.170 nan 8.210 nan 0.000 0.516 232 R N 4.833 125.345 120.500 0.019 0.000 2.088 232 R HA -0.137 4.205 4.340 0.002 0.000 0.232 232 R C 0.725 177.021 176.300 -0.006 0.000 1.136 232 R CA 1.598 57.699 56.100 0.002 0.000 0.926 232 R CB -0.296 30.014 30.300 0.017 0.000 0.837 232 R HN 0.613 nan 8.270 nan 0.000 0.429 233 E N 0.667 120.869 120.200 0.003 0.000 2.336 233 E HA 0.092 4.444 4.350 0.002 0.000 0.214 233 E C 1.328 177.934 176.600 0.009 0.000 1.144 233 E CA -0.241 56.160 56.400 0.001 0.000 1.294 233 E CB 0.389 30.088 29.700 -0.002 0.000 1.263 233 E HN 0.176 nan 8.360 nan 0.000 0.439 234 R N 0.506 121.009 120.500 0.005 0.000 2.070 234 R HA -0.170 4.171 4.340 0.002 0.000 0.232 234 R C 1.615 177.925 176.300 0.016 0.000 1.138 234 R CA 1.262 57.370 56.100 0.012 0.000 0.936 234 R CB -0.039 30.261 30.300 -0.001 0.000 0.839 234 R HN 0.198 nan 8.270 nan 0.000 0.429 235 L N 0.691 121.916 121.223 0.003 0.000 2.017 235 L HA -0.053 4.288 4.340 0.002 0.000 0.208 235 L C -0.896 175.990 176.870 0.027 0.000 1.073 235 L CA 1.799 56.644 54.840 0.008 0.000 0.745 235 L CB -1.262 40.794 42.059 -0.006 0.000 0.894 235 L HN 0.147 nan 8.230 nan 0.000 0.432 236 P HA -0.217 nan 4.420 nan 0.000 0.215 236 P C 1.620 178.967 177.300 0.078 0.000 1.157 236 P CA 1.343 64.467 63.100 0.040 0.000 0.874 236 P CB 0.070 31.782 31.700 0.019 0.000 0.790 237 K N -0.531 119.911 120.400 0.071 0.000 2.063 237 K HA -0.150 4.172 4.320 0.002 0.000 0.208 237 K C 1.865 178.561 176.600 0.160 0.000 1.048 237 K CA 1.474 57.831 56.287 0.117 0.000 0.928 237 K CB -1.314 31.232 32.500 0.076 0.000 0.713 237 K HN -0.111 nan 8.250 nan 0.000 0.442 238 L N 1.331 122.613 121.223 0.099 0.000 1.989 238 L HA -0.094 4.248 4.340 0.002 0.000 0.211 238 L C 2.307 179.222 176.870 0.074 0.000 1.071 238 L CA 1.807 56.695 54.840 0.080 0.000 0.749 238 L CB -0.937 41.153 42.059 0.051 0.000 0.890 238 L HN 0.228 nan 8.230 nan 0.000 0.431 239 R N -1.981 118.562 120.500 0.071 0.000 2.105 239 R HA -0.257 4.084 4.340 0.002 0.000 0.239 239 R C 2.247 178.588 176.300 0.068 0.000 1.135 239 R CA 1.824 57.957 56.100 0.055 0.000 0.967 239 R CB -0.639 29.693 30.300 0.053 0.000 0.861 239 R HN 0.405 nan 8.270 nan 0.000 0.442 240 Y N 1.935 122.239 120.300 0.007 0.000 2.242 240 Y HA -0.170 4.381 4.550 0.002 0.000 0.291 240 Y C 1.556 177.462 175.900 0.009 0.000 1.137 240 Y CA 1.505 59.608 58.100 0.005 0.000 1.181 240 Y CB -0.074 38.389 38.460 0.005 0.000 0.989 240 Y HN -0.026 nan 8.280 nan 0.000 0.527 241 D N 0.387 120.732 120.400 -0.093 0.000 2.144 241 D HA -0.159 4.483 4.640 0.002 0.000 0.200 241 D C 2.004 178.221 176.300 -0.137 0.000 0.978 241 D CA 1.234 55.144 54.000 -0.151 0.000 0.833 241 D CB -0.259 40.567 40.800 0.042 0.000 0.961 241 D HN 0.369 nan 8.370 nan 0.000 0.470 242 K N 0.461 120.816 120.400 -0.075 0.000 2.009 242 K HA -0.193 4.129 4.320 0.002 0.000 0.210 242 K C 2.164 178.700 176.600 -0.106 0.000 1.049 242 K CA 1.285 57.535 56.287 -0.062 0.000 0.929 242 K CB 0.060 32.538 32.500 -0.038 0.000 0.714 242 K HN 0.034 nan 8.250 nan 0.000 0.440 243 Q N 0.335 120.050 119.800 -0.142 0.000 2.050 243 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 243 Q C 2.067 177.951 176.000 -0.194 0.000 0.980 243 Q CA 1.465 57.180 55.803 -0.147 0.000 0.840 243 Q CB -0.153 28.509 28.738 -0.127 0.000 0.898 243 Q HN 0.206 nan 8.270 nan 0.000 0.424 244 L N -0.222 120.797 121.223 -0.341 0.000 2.012 244 L HA -0.155 4.186 4.340 0.002 0.000 0.210 244 L C 1.822 178.579 176.870 -0.188 0.000 1.073 244 L CA 1.647 56.284 54.840 -0.339 0.000 0.748 244 L CB -0.348 41.371 42.059 -0.566 0.000 0.891 244 L HN 0.057 nan 8.230 nan 0.000 0.431 245 V N -0.118 119.729 119.914 -0.112 0.000 3.623 245 V HA 0.250 4.372 4.120 0.002 0.000 0.271 245 V C 1.650 177.774 176.094 0.050 0.000 1.248 245 V CA 0.772 63.095 62.300 0.038 0.000 1.156 245 V CB -0.748 31.227 31.823 0.254 0.000 0.870 245 V HN 0.751 nan 8.190 nan 0.000 0.453 246 G N 0.193 108.965 108.800 -0.047 0.000 2.143 246 G HA2 -0.250 3.711 3.960 0.002 0.000 0.248 246 G HA3 -0.250 3.711 3.960 0.002 0.000 0.248 246 G C 0.649 175.475 174.900 -0.123 0.000 0.991 246 G CA 0.419 45.477 45.100 -0.071 0.000 0.689 246 G HN 0.375 nan 8.290 nan 0.000 0.522 247 V N 1.305 121.126 119.914 -0.156 0.000 3.380 247 V HA -0.066 4.055 4.120 0.002 0.000 0.268 247 V C 2.767 178.766 176.094 -0.159 0.000 1.168 247 V CA 2.551 64.710 62.300 -0.235 0.000 1.156 247 V CB -0.406 31.237 31.823 -0.299 0.000 0.785 247 V HN 0.806 nan 8.190 nan 0.000 0.487 248 T N -2.472 112.015 114.554 -0.112 0.000 3.035 248 T HA -0.050 4.301 4.350 0.002 0.000 0.268 248 T C 1.294 175.945 174.700 -0.083 0.000 1.109 248 T CA 0.684 62.734 62.100 -0.083 0.000 1.119 248 T CB -0.094 68.735 68.868 -0.064 0.000 0.900 248 T HN 0.386 nan 8.240 nan 0.000 0.503 249 E N 0.834 120.976 120.200 -0.097 0.000 2.419 249 E HA 0.247 4.598 4.350 0.002 0.000 0.190 249 E C 0.202 176.737 176.600 -0.109 0.000 1.040 249 E CA 0.017 56.364 56.400 -0.087 0.000 0.900 249 E CB 0.366 30.021 29.700 -0.076 0.000 1.054 249 E HN 0.398 nan 8.360 nan 0.000 0.462 250 R N 0.420 120.836 120.500 -0.141 0.000 2.836 250 R HA 0.284 4.625 4.340 0.002 0.000 0.269 250 R C -0.263 175.946 176.300 -0.151 0.000 1.010 250 R CA -0.658 55.337 56.100 -0.175 0.000 0.930 250 R CB 1.089 31.219 30.300 -0.284 0.000 1.218 250 R HN 0.074 nan 8.270 nan 0.000 0.473 251 E N 0.462 120.585 120.200 -0.129 0.000 2.259 251 E HA 0.482 4.833 4.350 0.002 0.000 0.281 251 E C -0.344 176.208 176.600 -0.080 0.000 1.027 251 E CA -0.574 55.785 56.400 -0.068 0.000 0.838 251 E CB 1.159 30.860 29.700 0.003 0.000 1.066 251 E HN 0.602 nan 8.360 nan 0.000 0.401 252 S N 2.083 117.749 115.700 -0.057 0.000 2.688 252 S HA 0.261 4.732 4.470 0.002 0.000 0.275 252 S C -0.629 173.976 174.600 0.009 0.000 1.175 252 S CA -0.852 57.358 58.200 0.017 0.000 0.818 252 S CB 0.205 63.353 63.200 -0.086 0.000 1.157 252 S HN 0.519 nan 8.310 nan 0.000 0.482 253 Y N 0.444 120.903 120.300 0.266 0.000 2.468 253 Y HA 0.372 4.924 4.550 0.002 0.000 0.268 253 Y C 0.768 176.741 175.900 0.122 0.000 1.177 253 Y CA -0.440 57.766 58.100 0.178 0.000 1.265 253 Y CB 0.074 38.649 38.460 0.192 0.000 1.103 253 Y HN 0.431 nan 8.280 nan 0.000 0.522 254 V N 2.228 122.268 119.914 0.211 0.000 2.539 254 V HA -0.142 3.979 4.120 0.002 0.000 0.300 254 V C 1.272 177.423 176.094 0.096 0.000 1.019 254 V CA 0.276 62.658 62.300 0.136 0.000 1.160 254 V CB 0.623 32.485 31.823 0.066 0.000 0.901 254 V HN 0.286 nan 8.190 nan 0.000 0.481 255 K N 3.381 123.827 120.400 0.077 0.000 2.228 255 K HA 0.158 4.479 4.320 0.002 0.000 0.202 255 K C 0.985 177.596 176.600 0.019 0.000 1.051 255 K CA 0.906 57.216 56.287 0.038 0.000 0.960 255 K CB -0.078 32.422 32.500 0.000 0.000 0.743 255 K HN 0.778 nan 8.250 nan 0.000 0.458 256 A N 0.000 122.833 122.820 0.021 0.000 2.254 256 A HA 0.000 4.321 4.320 0.002 0.000 0.244 256 A CA 0.000 52.045 52.037 0.014 0.000 0.836 256 A CB 0.000 19.012 19.000 0.020 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486