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 1q3k_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKSVFVGELT WKEYEARVAA GDCVLMLPVG ALEQHGHHMC MNVDVLLPTA DATA SEQUENCE VCQRVAERIG ALVLPGLQYG YKSQQKSGGG NHFPGTTSLD GATLTGTVQD DATA SEQUENCE IIRELARHGV RRLVLMNGHY ENSMFIVEGI DLALRELRYA GIHDFKVVVL DATA SEQUENCE SYWDFVKDPA VIQRLYPEGF LGWDIEHGGV FETSLMLALY PDLVDLERVV DATA SEQUENCE DHPPATFPPY DVFPVDPART PAPGTLSSAK TASREKGELI LEVCVQGIAD DATA SEQUENCE AIGQEFPPT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.210 58.200 0.016 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 K N 2.946 123.356 120.400 0.016 0.000 2.034 3 K HA 0.082 4.402 4.320 -0.000 0.000 0.225 3 K C 0.427 177.042 176.600 0.025 0.000 1.190 3 K CA 0.088 56.383 56.287 0.014 0.000 1.152 3 K CB -0.186 32.315 32.500 0.001 0.000 1.300 3 K HN 0.505 nan 8.250 nan 0.000 0.268 4 S N 0.617 116.347 115.700 0.050 0.000 2.565 4 S HA 0.138 4.608 4.470 -0.000 0.000 0.274 4 S C 1.338 175.958 174.600 0.034 0.000 1.309 4 S CA -0.792 57.461 58.200 0.089 0.000 1.043 4 S CB 0.919 64.217 63.200 0.163 0.000 0.939 4 S HN 0.332 nan 8.310 nan 0.000 0.504 5 V N 2.383 122.258 119.914 -0.065 0.000 3.623 5 V HA 0.418 4.538 4.120 -0.000 0.000 0.271 5 V C -0.006 175.915 176.094 -0.289 0.000 1.248 5 V CA 0.097 62.269 62.300 -0.213 0.000 1.156 5 V CB -1.304 30.315 31.823 -0.340 0.000 0.870 5 V HN 0.660 nan 8.190 nan 0.000 0.453 6 F N 0.098 120.059 119.950 0.018 0.000 2.404 6 F HA 0.489 5.016 4.527 -0.000 0.000 0.358 6 F C 1.476 177.285 175.800 0.014 0.000 1.120 6 F CA -0.324 57.686 58.000 0.015 0.000 1.144 6 F CB 1.521 40.526 39.000 0.009 0.000 1.133 6 F HN -0.210 nan 8.300 nan 0.000 0.495 7 V N 3.320 123.330 119.914 0.161 0.000 2.380 7 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 7 V C 2.348 178.469 176.094 0.046 0.000 1.063 7 V CA 2.388 64.726 62.300 0.063 0.000 1.055 7 V CB -1.127 30.667 31.823 -0.049 0.000 0.657 7 V HN 1.069 nan 8.190 nan 0.000 0.455 8 G N -0.538 108.311 108.800 0.082 0.000 2.470 8 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 8 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 8 G C 1.301 176.228 174.900 0.045 0.000 1.121 8 G CA 0.648 45.773 45.100 0.041 0.000 0.766 8 G HN 0.636 nan 8.290 nan 0.000 0.553 9 E N -0.456 119.796 120.200 0.087 0.000 2.474 9 E HA 0.246 4.596 4.350 -0.000 0.000 0.195 9 E C 0.374 177.017 176.600 0.071 0.000 1.039 9 E CA -0.299 56.143 56.400 0.071 0.000 0.881 9 E CB 0.368 30.124 29.700 0.094 0.000 0.970 9 E HN 0.344 nan 8.360 nan 0.000 0.486 10 L N 0.911 122.179 121.223 0.076 0.000 2.358 10 L HA 0.315 4.655 4.340 -0.000 0.000 0.268 10 L C 0.839 177.753 176.870 0.072 0.000 1.032 10 L CA -0.874 54.010 54.840 0.073 0.000 0.805 10 L CB 1.289 43.407 42.059 0.098 0.000 1.253 10 L HN -0.029 nan 8.230 nan 0.000 0.452 11 T N -3.660 110.931 114.554 0.063 0.000 2.874 11 T HA 0.090 4.440 4.350 -0.000 0.000 0.281 11 T C 1.120 175.905 174.700 0.141 0.000 0.994 11 T CA -0.716 61.428 62.100 0.074 0.000 1.015 11 T CB 1.017 69.874 68.868 -0.019 0.000 1.028 11 T HN 0.820 nan 8.240 nan 0.000 0.523 12 W N 0.880 122.197 121.300 0.028 0.000 2.402 12 W HA -0.018 4.642 4.660 -0.000 0.000 0.286 12 W C 0.961 177.525 176.519 0.075 0.000 1.221 12 W CA 0.505 57.881 57.345 0.052 0.000 1.257 12 W CB -0.735 28.736 29.460 0.019 0.000 1.120 12 W HN 0.466 nan 8.180 nan 0.000 0.551 13 K N 1.436 121.541 120.400 -0.491 0.000 2.057 13 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 13 K C 1.829 178.312 176.600 -0.195 0.000 1.050 13 K CA 1.797 57.750 56.287 -0.558 0.000 0.935 13 K CB -0.598 31.499 32.500 -0.671 0.000 0.715 13 K HN 0.395 nan 8.250 nan 0.000 0.439 14 E N -0.108 120.035 120.200 -0.094 0.000 2.051 14 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 14 E C 2.022 178.649 176.600 0.044 0.000 0.991 14 E CA 1.073 57.458 56.400 -0.025 0.000 0.799 14 E CB -0.345 29.358 29.700 0.006 0.000 0.748 14 E HN 0.268 nan 8.360 nan 0.000 0.449 15 Y N 2.193 122.484 120.300 -0.015 0.000 2.114 15 Y HA -0.264 4.285 4.550 -0.000 0.000 0.284 15 Y C 2.311 178.210 175.900 -0.003 0.000 1.143 15 Y CA 2.091 60.193 58.100 0.003 0.000 1.135 15 Y CB -0.235 38.240 38.460 0.026 0.000 0.980 15 Y HN 0.010 nan 8.280 nan 0.000 0.499 16 E N 0.122 120.320 120.200 -0.003 0.000 2.097 16 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 16 E C 2.238 178.748 176.600 -0.150 0.000 1.000 16 E CA 1.440 57.786 56.400 -0.091 0.000 0.804 16 E CB -0.405 29.353 29.700 0.098 0.000 0.740 16 E HN 0.573 nan 8.360 nan 0.000 0.454 17 A N 1.459 124.211 122.820 -0.114 0.000 1.858 17 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 17 A C 2.188 179.697 177.584 -0.125 0.000 1.190 17 A CA 1.470 53.444 52.037 -0.106 0.000 0.617 17 A CB -0.509 18.438 19.000 -0.088 0.000 0.827 17 A HN 0.153 nan 8.150 nan 0.000 0.443 18 R N -0.370 120.049 120.500 -0.135 0.000 2.139 18 R HA -0.108 4.232 4.340 -0.000 0.000 0.243 18 R C 2.036 178.218 176.300 -0.196 0.000 1.145 18 R CA 1.435 57.451 56.100 -0.139 0.000 0.976 18 R CB -1.253 28.983 30.300 -0.106 0.000 0.866 18 R HN 0.460 nan 8.270 nan 0.000 0.449 19 V N 0.659 120.387 119.914 -0.309 0.000 2.407 19 V HA -0.093 4.026 4.120 -0.000 0.000 0.245 19 V C 2.410 178.401 176.094 -0.172 0.000 1.041 19 V CA 1.574 63.697 62.300 -0.294 0.000 1.040 19 V CB -0.678 30.886 31.823 -0.433 0.000 0.671 19 V HN 0.286 nan 8.190 nan 0.000 0.455 20 A N 0.069 122.805 122.820 -0.141 0.000 2.067 20 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 20 A C 2.261 179.801 177.584 -0.074 0.000 1.158 20 A CA 1.488 53.475 52.037 -0.085 0.000 0.661 20 A CB -0.540 18.422 19.000 -0.064 0.000 0.801 20 A HN 0.554 nan 8.150 nan 0.000 0.452 21 A N -1.027 121.742 122.820 -0.085 0.000 2.216 21 A HA 0.411 4.731 4.320 -0.000 0.000 0.214 21 A C 1.451 178.997 177.584 -0.063 0.000 1.160 21 A CA 1.268 53.264 52.037 -0.068 0.000 0.725 21 A CB -1.187 17.771 19.000 -0.070 0.000 0.784 21 A HN 2.128 nan 8.150 nan 0.000 0.472 22 G N -0.012 108.744 108.800 -0.074 0.000 2.705 22 G HA2 0.220 4.180 3.960 -0.000 0.000 0.686 22 G HA3 0.220 4.180 3.960 -0.000 0.000 0.686 22 G C -0.241 174.610 174.900 -0.082 0.000 1.285 22 G CA 0.212 45.270 45.100 -0.069 0.000 0.800 22 G HN 1.819 nan 8.290 nan 0.000 0.611 23 D N -2.947 117.400 120.400 -0.089 0.000 2.733 23 D HA -0.163 4.477 4.640 -0.000 0.000 0.232 23 D C 0.567 176.780 176.300 -0.145 0.000 1.161 23 D CA 1.322 55.257 54.000 -0.109 0.000 0.653 23 D CB -1.872 38.893 40.800 -0.058 0.000 1.052 23 D HN 1.562 nan 8.370 nan 0.000 0.424 24 C N 0.795 119.998 119.300 -0.163 0.000 2.629 24 C HA 0.446 4.906 4.460 -0.000 0.000 0.410 24 C C 0.623 175.473 174.990 -0.234 0.000 1.339 24 C CA -0.571 58.347 59.018 -0.166 0.000 1.810 24 C CB -0.273 27.371 27.740 -0.159 0.000 2.549 24 C HN 0.350 nan 8.230 nan 0.000 0.589 25 V N 8.480 128.260 119.914 -0.223 0.000 2.432 25 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 25 V C 0.224 176.223 176.094 -0.159 0.000 1.043 25 V CA -0.382 61.741 62.300 -0.295 0.000 0.925 25 V CB 1.138 32.806 31.823 -0.258 0.000 0.985 25 V HN 0.660 nan 8.190 nan 0.000 0.466 26 L N 5.891 127.028 121.223 -0.144 0.000 2.331 26 L HA 0.646 4.986 4.340 -0.000 0.000 0.275 26 L C -0.219 176.645 176.870 -0.009 0.000 1.022 26 L CA -0.278 54.548 54.840 -0.022 0.000 0.812 26 L CB 1.838 43.926 42.059 0.048 0.000 1.257 26 L HN 0.606 nan 8.230 nan 0.000 0.435 27 M N 4.560 124.169 119.600 0.015 0.000 2.197 27 M HA 0.363 4.842 4.480 -0.000 0.000 0.301 27 M C -1.122 175.208 176.300 0.050 0.000 0.987 27 M CA -0.765 54.551 55.300 0.026 0.000 0.921 27 M CB 2.603 35.200 32.600 -0.006 0.000 1.569 27 M HN 0.200 nan 8.290 nan 0.000 0.431 28 L N 6.369 127.632 121.223 0.067 0.000 2.276 28 L HA 0.629 4.969 4.340 -0.000 0.000 0.286 28 L C -2.628 174.290 176.870 0.080 0.000 1.024 28 L CA -1.663 53.224 54.840 0.078 0.000 0.826 28 L CB 1.215 43.323 42.059 0.082 0.000 1.211 28 L HN 0.306 nan 8.230 nan 0.000 0.422 29 P HA 0.254 nan 4.420 nan 0.000 0.281 29 P C -1.296 176.065 177.300 0.101 0.000 1.252 29 P CA -0.175 62.981 63.100 0.093 0.000 0.778 29 P CB 1.222 32.979 31.700 0.095 0.000 0.895 30 V N 3.605 123.592 119.914 0.121 0.000 2.409 30 V HA 0.665 4.785 4.120 -0.000 0.000 0.290 30 V C 0.685 176.887 176.094 0.180 0.000 1.017 30 V CA -0.061 62.321 62.300 0.137 0.000 0.841 30 V CB 1.251 33.156 31.823 0.138 0.000 1.003 30 V HN 0.784 nan 8.190 nan 0.000 0.426 31 G N 3.016 111.908 108.800 0.154 0.000 3.302 31 G HA2 0.982 4.942 3.960 -0.000 0.000 0.170 31 G HA3 0.982 4.942 3.960 -0.000 0.000 0.170 31 G C -0.562 174.395 174.900 0.095 0.000 1.119 31 G CA -0.059 45.145 45.100 0.173 0.000 0.826 31 G HN 1.246 nan 8.290 nan 0.000 0.646 32 A N -1.877 120.922 122.820 -0.034 0.000 2.544 32 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 32 A C -2.269 175.213 177.584 -0.169 0.000 1.055 32 A CA -0.454 51.469 52.037 -0.189 0.000 0.651 32 A CB 1.243 19.873 19.000 -0.616 0.000 1.296 32 A HN 1.506 nan 8.150 nan 0.000 0.431 33 L N 1.092 122.211 121.223 -0.173 0.000 2.324 33 L HA 0.757 5.097 4.340 -0.000 0.000 0.274 33 L C -0.265 176.582 176.870 -0.039 0.000 1.012 33 L CA 0.246 55.009 54.840 -0.129 0.000 0.859 33 L CB 0.655 42.606 42.059 -0.180 0.000 1.224 33 L HN 0.779 nan 8.230 nan 0.000 0.429 34 E N 2.616 122.838 120.200 0.038 0.000 2.308 34 E HA 0.350 4.700 4.350 -0.000 0.000 0.275 34 E C -1.236 175.480 176.600 0.192 0.000 0.890 34 E CA -0.836 55.617 56.400 0.088 0.000 0.754 34 E CB 1.520 31.264 29.700 0.073 0.000 1.207 34 E HN 0.642 nan 8.360 nan 0.000 0.426 35 Q N 2.195 122.034 119.800 0.065 0.000 2.304 35 Q HA 0.034 4.374 4.340 -0.000 0.000 0.301 35 Q C -1.045 174.934 176.000 -0.034 0.000 1.063 35 Q CA 0.933 56.745 55.803 0.015 0.000 0.947 35 Q CB 0.285 28.954 28.738 -0.116 0.000 1.201 35 Q HN 0.502 nan 8.270 nan 0.000 0.389 36 H N 1.911 120.907 119.070 -0.123 0.000 2.616 36 H HA 0.480 5.036 4.556 0.000 0.000 0.229 36 H C 0.320 175.499 175.328 -0.249 0.000 1.418 36 H CA 0.442 56.329 56.048 -0.269 0.000 1.248 36 H CB 0.598 30.199 29.762 -0.269 0.000 1.822 36 H HN 1.119 nan 8.280 nan 0.000 0.522 37 G N -0.270 108.483 108.800 -0.078 0.000 2.697 37 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.240 37 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.240 37 G C 0.546 175.587 174.900 0.235 0.000 1.346 37 G CA 0.112 45.262 45.100 0.084 0.000 0.887 37 G HN 0.702 nan 8.290 nan 0.000 0.569 38 H N 0.314 119.466 119.070 0.137 0.000 2.548 38 H HA -0.001 4.555 4.556 0.000 0.000 0.268 38 H C 2.048 177.452 175.328 0.127 0.000 0.975 38 H CA 0.991 57.108 56.048 0.115 0.000 1.195 38 H CB 0.163 29.999 29.762 0.122 0.000 1.397 38 H HN 0.671 nan 8.280 nan 0.000 0.572 39 H N -0.978 118.182 119.070 0.149 0.000 2.648 39 H HA 0.266 4.822 4.556 -0.001 0.000 0.265 39 H C 0.428 175.792 175.328 0.061 0.000 0.961 39 H CA -0.068 56.034 56.048 0.090 0.000 1.185 39 H CB 0.512 30.314 29.762 0.068 0.000 1.449 39 H HN 0.161 nan 8.280 nan 0.000 0.523 40 M N 1.187 120.561 119.600 -0.377 0.000 2.658 40 M HA 0.331 4.811 4.480 -0.000 0.000 0.295 40 M C -0.007 176.207 176.300 -0.142 0.000 1.248 40 M CA -1.048 54.096 55.300 -0.261 0.000 0.843 40 M CB 3.126 35.505 32.600 -0.368 0.000 1.749 40 M HN 0.207 nan 8.290 nan 0.000 0.464 41 C N -0.276 118.951 119.300 -0.121 0.000 2.633 41 C HA 0.345 4.804 4.460 -0.000 0.000 0.345 41 C C 1.356 176.281 174.990 -0.109 0.000 1.384 41 C CA -0.551 58.409 59.018 -0.098 0.000 2.418 41 C CB -0.088 27.588 27.740 -0.106 0.000 2.425 41 C HN 1.001 nan 8.230 nan 0.000 0.705 42 M N 1.840 121.398 119.600 -0.071 0.000 2.502 42 M HA 0.042 4.522 4.480 -0.000 0.000 0.243 42 M C 1.113 177.361 176.300 -0.088 0.000 1.130 42 M CA 0.420 55.707 55.300 -0.022 0.000 1.055 42 M CB -0.498 32.108 32.600 0.009 0.000 1.457 42 M HN 0.928 nan 8.290 nan 0.000 0.488 43 N N -0.045 118.561 118.700 -0.157 0.000 2.276 43 N HA 0.032 4.772 4.740 -0.000 0.000 0.212 43 N C 0.896 176.283 175.510 -0.205 0.000 1.127 43 N CA -0.030 52.915 53.050 -0.175 0.000 0.834 43 N CB -0.697 37.679 38.487 -0.184 0.000 1.014 43 N HN 0.009 nan 8.380 nan 0.000 0.491 44 V N 0.988 120.725 119.914 -0.294 0.000 2.250 44 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 44 V C 1.453 177.488 176.094 -0.099 0.000 1.060 44 V CA 2.314 64.432 62.300 -0.302 0.000 1.030 44 V CB -0.533 30.900 31.823 -0.650 0.000 0.643 44 V HN 0.297 nan 8.190 nan 0.000 0.445 45 D N -0.589 119.806 120.400 -0.008 0.000 2.311 45 D HA -0.104 4.536 4.640 -0.000 0.000 0.212 45 D C 1.840 178.231 176.300 0.152 0.000 0.972 45 D CA 0.968 55.094 54.000 0.209 0.000 0.887 45 D CB -0.065 40.921 40.800 0.310 0.000 0.915 45 D HN 0.399 nan 8.370 nan 0.000 0.497 46 V N -0.086 119.843 119.914 0.025 0.000 2.672 46 V HA -0.008 4.112 4.120 -0.000 0.000 0.242 46 V C 2.448 178.528 176.094 -0.024 0.000 1.059 46 V CA 0.375 62.677 62.300 0.003 0.000 1.081 46 V CB -0.094 31.689 31.823 -0.066 0.000 0.752 46 V HN 0.133 nan 8.190 nan 0.000 0.472 47 L N -0.339 120.822 121.223 -0.102 0.000 1.994 47 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 47 L C 2.451 179.295 176.870 -0.043 0.000 1.071 47 L CA 1.658 56.403 54.840 -0.158 0.000 0.745 47 L CB -0.536 41.272 42.059 -0.419 0.000 0.892 47 L HN 0.288 nan 8.230 nan 0.000 0.431 48 L N -0.009 121.199 121.223 -0.025 0.000 1.970 48 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 48 L C -0.140 176.605 176.870 -0.209 0.000 1.071 48 L CA 1.607 56.403 54.840 -0.074 0.000 0.751 48 L CB -2.155 39.906 42.059 0.003 0.000 0.889 48 L HN 0.260 nan 8.230 nan 0.000 0.432 49 P HA -0.106 nan 4.420 nan 0.000 0.223 49 P C 1.401 178.688 177.300 -0.021 0.000 1.151 49 P CA 1.354 64.403 63.100 -0.084 0.000 0.787 49 P CB -0.066 31.727 31.700 0.154 0.000 0.788 50 T N -0.055 114.516 114.554 0.028 0.000 2.857 50 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 50 T C 2.079 176.845 174.700 0.111 0.000 1.048 50 T CA 1.435 63.595 62.100 0.099 0.000 1.139 50 T CB -0.601 68.341 68.868 0.123 0.000 0.874 50 T HN 0.066 nan 8.240 nan 0.000 0.455 51 A N 1.127 123.995 122.820 0.080 0.000 1.873 51 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 51 A C 2.548 180.120 177.584 -0.020 0.000 1.186 51 A CA 1.282 53.366 52.037 0.079 0.000 0.616 51 A CB -1.041 18.022 19.000 0.105 0.000 0.823 51 A HN 0.333 nan 8.150 nan 0.000 0.442 52 V N -0.754 119.099 119.914 -0.102 0.000 2.392 52 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 52 V C 2.651 178.688 176.094 -0.096 0.000 1.059 52 V CA 2.015 64.237 62.300 -0.130 0.000 1.051 52 V CB -1.178 30.511 31.823 -0.223 0.000 0.658 52 V HN 0.715 nan 8.190 nan 0.000 0.455 53 C N -0.659 118.596 119.300 -0.074 0.000 2.432 53 C HA -0.201 4.259 4.460 -0.000 0.000 0.277 53 C C 2.872 177.784 174.990 -0.131 0.000 1.249 53 C CA 1.550 60.521 59.018 -0.079 0.000 1.725 53 C CB -0.929 26.785 27.740 -0.042 0.000 2.028 53 C HN 0.690 nan 8.230 nan 0.000 0.477 54 Q N 0.612 120.330 119.800 -0.137 0.000 2.061 54 Q HA -0.235 4.104 4.340 -0.000 0.000 0.204 54 Q C 2.375 178.281 176.000 -0.157 0.000 0.984 54 Q CA 1.803 57.463 55.803 -0.238 0.000 0.846 54 Q CB -0.157 28.534 28.738 -0.079 0.000 0.902 54 Q HN 0.622 nan 8.270 nan 0.000 0.421 55 R N -0.522 119.923 120.500 -0.091 0.000 2.075 55 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 55 R C 2.405 178.658 176.300 -0.079 0.000 1.126 55 R CA 1.360 57.416 56.100 -0.073 0.000 0.963 55 R CB -0.240 30.026 30.300 -0.057 0.000 0.858 55 R HN 0.158 nan 8.270 nan 0.000 0.435 56 V N 1.185 121.046 119.914 -0.088 0.000 2.295 56 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 56 V C 2.459 178.505 176.094 -0.079 0.000 1.049 56 V CA 2.022 64.273 62.300 -0.082 0.000 1.024 56 V CB -0.729 31.038 31.823 -0.093 0.000 0.648 56 V HN 0.415 nan 8.190 nan 0.000 0.447 57 A N -0.511 122.247 122.820 -0.104 0.000 1.933 57 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 57 A C 2.167 179.693 177.584 -0.097 0.000 1.175 57 A CA 1.965 53.935 52.037 -0.111 0.000 0.628 57 A CB -0.488 18.409 19.000 -0.172 0.000 0.814 57 A HN 0.633 nan 8.150 nan 0.000 0.444 58 E N -0.772 119.367 120.200 -0.100 0.000 2.150 58 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 58 E C 2.298 178.866 176.600 -0.052 0.000 0.985 58 E CA 0.793 57.148 56.400 -0.075 0.000 0.814 58 E CB -0.079 29.580 29.700 -0.068 0.000 0.752 58 E HN 0.440 nan 8.360 nan 0.000 0.466 59 R N 0.411 120.882 120.500 -0.049 0.000 2.093 59 R HA -0.006 4.334 4.340 -0.000 0.000 0.224 59 R C 2.351 178.633 176.300 -0.029 0.000 1.101 59 R CA 0.969 57.048 56.100 -0.035 0.000 0.979 59 R CB -0.109 30.171 30.300 -0.032 0.000 0.877 59 R HN 0.351 nan 8.270 nan 0.000 0.441 60 I N -3.682 116.869 120.570 -0.033 0.000 4.018 60 I HA 0.398 4.568 4.170 -0.000 0.000 0.337 60 I C 0.546 176.646 176.117 -0.029 0.000 1.327 60 I CA 0.307 61.594 61.300 -0.022 0.000 1.100 60 I CB 0.658 38.651 38.000 -0.011 0.000 1.025 60 I HN 0.114 nan 8.210 nan 0.000 0.396 61 G N 2.021 110.797 108.800 -0.040 0.000 2.225 61 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.264 61 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.264 61 G C 0.138 175.007 174.900 -0.051 0.000 1.060 61 G CA 0.145 45.219 45.100 -0.044 0.000 0.833 61 G HN 0.937 nan 8.290 nan 0.000 0.498 62 A N -0.810 121.973 122.820 -0.062 0.000 2.288 62 A HA 0.941 5.261 4.320 -0.000 0.000 0.328 62 A C 0.214 177.754 177.584 -0.073 0.000 1.123 62 A CA -0.727 51.271 52.037 -0.066 0.000 0.861 62 A CB 1.108 20.070 19.000 -0.064 0.000 1.272 62 A HN 0.810 nan 8.150 nan 0.000 0.490 63 L N 0.476 121.671 121.223 -0.048 0.000 2.325 63 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 63 L C -0.934 175.910 176.870 -0.043 0.000 1.023 63 L CA -0.914 53.909 54.840 -0.029 0.000 0.811 63 L CB 1.851 43.954 42.059 0.075 0.000 1.249 63 L HN 0.400 nan 8.230 nan 0.000 0.431 64 V N 3.684 123.543 119.914 -0.091 0.000 2.417 64 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 64 V C 0.232 176.379 176.094 0.089 0.000 1.024 64 V CA -0.581 61.689 62.300 -0.050 0.000 0.861 64 V CB 1.788 33.480 31.823 -0.217 0.000 0.985 64 V HN 0.513 nan 8.190 nan 0.000 0.436 65 L N 5.785 127.068 121.223 0.100 0.000 2.466 65 L HA 0.381 4.721 4.340 -0.000 0.000 0.257 65 L C -2.082 174.872 176.870 0.140 0.000 1.189 65 L CA -1.507 53.398 54.840 0.108 0.000 0.813 65 L CB 0.563 42.671 42.059 0.081 0.000 1.118 65 L HN 0.445 nan 8.230 nan 0.000 0.471 66 P HA 0.058 nan 4.420 nan 0.000 0.267 66 P C -0.207 177.137 177.300 0.073 0.000 1.209 66 P CA -0.121 63.026 63.100 0.077 0.000 0.763 66 P CB 0.443 32.166 31.700 0.040 0.000 0.816 67 G N 3.552 112.394 108.800 0.070 0.000 2.544 67 G HA2 0.247 4.207 3.960 -0.000 0.000 0.242 67 G HA3 0.247 4.207 3.960 -0.000 0.000 0.242 67 G C -0.310 174.621 174.900 0.052 0.000 1.247 67 G CA -0.671 44.469 45.100 0.066 0.000 0.840 67 G HN 0.453 nan 8.290 nan 0.000 0.578 68 L N 2.300 123.564 121.223 0.068 0.000 2.385 68 L HA 0.082 4.422 4.340 -0.000 0.000 0.281 68 L C 1.436 178.331 176.870 0.040 0.000 1.106 68 L CA -0.555 54.332 54.840 0.077 0.000 0.856 68 L CB 1.073 43.193 42.059 0.102 0.000 1.186 68 L HN 0.583 nan 8.230 nan 0.000 0.453 69 Q N 2.646 122.439 119.800 -0.010 0.000 2.172 69 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 69 Q C -0.361 175.422 176.000 -0.362 0.000 0.964 69 Q CA 1.262 56.931 55.803 -0.223 0.000 0.855 69 Q CB -0.043 28.466 28.738 -0.382 0.000 0.918 69 Q HN 0.513 nan 8.270 nan 0.000 0.444 70 Y N -0.341 119.962 120.300 0.004 0.000 2.352 70 Y HA 0.612 5.162 4.550 -0.000 0.000 0.339 70 Y C 0.808 176.717 175.900 0.014 0.000 0.992 70 Y CA -0.669 57.425 58.100 -0.010 0.000 1.100 70 Y CB 1.783 40.236 38.460 -0.012 0.000 1.192 70 Y HN -0.089 nan 8.280 nan 0.000 0.458 71 G N 0.695 109.571 108.800 0.127 0.000 3.108 71 G HA2 0.290 4.249 3.960 -0.000 0.000 0.268 71 G HA3 0.290 4.249 3.960 -0.000 0.000 0.268 71 G C -1.807 173.208 174.900 0.193 0.000 1.361 71 G CA -0.743 44.465 45.100 0.179 0.000 1.047 71 G HN 0.493 nan 8.290 nan 0.000 0.540 72 Y N 0.874 121.285 120.300 0.185 0.000 2.426 72 Y HA 0.298 4.848 4.550 -0.001 0.000 0.344 72 Y C 1.207 177.226 175.900 0.198 0.000 1.256 72 Y CA -0.054 58.084 58.100 0.064 0.000 1.451 72 Y CB 0.521 38.957 38.460 -0.041 0.000 1.342 72 Y HN 0.356 nan 8.280 nan 0.000 0.600 73 K N 2.577 122.384 120.400 -0.989 0.000 2.530 73 K HA -0.009 4.311 4.320 -0.000 0.000 0.280 73 K C 0.174 176.691 176.600 -0.139 0.000 1.004 73 K CA 0.331 56.264 56.287 -0.590 0.000 1.071 73 K CB 0.194 32.216 32.500 -0.796 0.000 0.876 73 K HN 0.581 nan 8.250 nan 0.000 0.487 74 S N 2.743 118.465 115.700 0.037 0.000 2.549 74 S HA -0.002 4.468 4.470 -0.000 0.000 0.283 74 S C -0.349 174.307 174.600 0.094 0.000 1.320 74 S CA -0.624 57.648 58.200 0.120 0.000 1.058 74 S CB 0.438 63.672 63.200 0.056 0.000 0.882 74 S HN 0.296 nan 8.310 nan 0.000 0.498 75 Q N 2.892 122.743 119.800 0.086 0.000 2.245 75 Q HA 0.229 4.569 4.340 -0.000 0.000 0.256 75 Q C 0.949 176.925 176.000 -0.040 0.000 0.942 75 Q CA -0.394 55.458 55.803 0.082 0.000 0.896 75 Q CB 1.413 30.229 28.738 0.130 0.000 1.272 75 Q HN 0.928 nan 8.270 nan 0.000 0.442 76 Q N 2.575 122.331 119.800 -0.073 0.000 2.062 76 Q HA -0.206 4.134 4.340 -0.000 0.000 0.209 76 Q C 0.553 176.358 176.000 -0.325 0.000 0.996 76 Q CA 1.992 57.714 55.803 -0.135 0.000 0.859 76 Q CB 0.228 28.837 28.738 -0.216 0.000 0.920 76 Q HN 0.441 nan 8.270 nan 0.000 0.415 77 K N -0.476 119.592 120.400 -0.552 0.000 2.525 77 K HA -0.011 4.309 4.320 -0.000 0.000 0.192 77 K C 1.332 177.727 176.600 -0.341 0.000 1.029 77 K CA 0.900 56.763 56.287 -0.708 0.000 1.029 77 K CB 0.340 32.419 32.500 -0.700 0.000 0.814 77 K HN 0.303 nan 8.250 nan 0.000 0.503 78 S N -2.719 112.807 115.700 -0.290 0.000 2.648 78 S HA 0.122 4.592 4.470 -0.000 0.000 0.270 78 S C 1.283 175.668 174.600 -0.359 0.000 1.080 78 S CA -0.065 57.910 58.200 -0.374 0.000 1.159 78 S CB 1.049 63.920 63.200 -0.549 0.000 1.091 78 S HN 0.192 nan 8.310 nan 0.000 0.605 79 G N -0.235 108.331 108.800 -0.389 0.000 3.738 79 G HA2 0.526 4.486 3.960 -0.000 0.000 0.241 79 G HA3 0.526 4.486 3.960 -0.000 0.000 0.241 79 G C 0.935 175.399 174.900 -0.726 0.000 1.068 79 G CA -0.016 44.577 45.100 -0.844 0.000 0.899 79 G HN 1.379 nan 8.290 nan 0.000 0.519 80 G N -0.631 108.012 108.800 -0.262 0.000 2.345 80 G HA2 0.349 4.309 3.960 -0.000 0.000 0.218 80 G HA3 0.349 4.309 3.960 -0.000 0.000 0.218 80 G C 0.936 175.985 174.900 0.248 0.000 1.058 80 G CA 0.861 45.953 45.100 -0.013 0.000 0.632 80 G HN 2.286 nan 8.290 nan 0.000 0.508 81 G N -0.896 107.993 108.800 0.148 0.000 2.402 81 G HA2 0.274 4.234 3.960 -0.000 0.000 0.666 81 G HA3 0.274 4.234 3.960 -0.000 0.000 0.666 81 G C -0.206 174.811 174.900 0.195 0.000 1.402 81 G CA 0.557 45.829 45.100 0.288 0.000 0.920 81 G HN 0.804 nan 8.290 nan 0.000 0.651 82 N N -0.329 118.487 118.700 0.194 0.000 2.370 82 N HA -0.025 4.715 4.740 -0.000 0.000 0.198 82 N C 1.615 177.179 175.510 0.089 0.000 1.156 82 N CA 0.955 54.067 53.050 0.103 0.000 0.839 82 N CB 0.048 38.574 38.487 0.065 0.000 0.989 82 N HN 0.773 nan 8.380 nan 0.000 0.468 83 H N -2.508 116.604 119.070 0.069 0.000 2.551 83 H HA 0.163 4.719 4.556 -0.001 0.000 0.266 83 H C 0.063 175.339 175.328 -0.088 0.000 0.964 83 H CA -0.309 55.717 56.048 -0.038 0.000 1.180 83 H CB -0.281 29.413 29.762 -0.113 0.000 1.408 83 H HN -0.060 nan 8.280 nan 0.000 0.563 84 F N 2.485 122.137 119.950 -0.498 0.000 2.518 84 F HA 0.237 4.764 4.527 -0.001 0.000 0.359 84 F C -1.724 174.014 175.800 -0.103 0.000 1.118 84 F CA -2.520 55.315 58.000 -0.275 0.000 1.287 84 F CB 0.394 39.242 39.000 -0.254 0.000 1.132 84 F HN 0.089 nan 8.300 nan 0.000 0.587 85 P HA 0.282 nan 4.420 nan 0.000 0.274 85 P C 0.639 177.996 177.300 0.095 0.000 1.231 85 P CA 0.561 63.709 63.100 0.080 0.000 0.790 85 P CB 0.998 32.736 31.700 0.063 0.000 0.951 86 G N 0.477 109.317 108.800 0.065 0.000 2.579 86 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.222 86 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.222 86 G C 0.523 175.457 174.900 0.057 0.000 1.201 86 G CA 0.366 45.500 45.100 0.057 0.000 0.710 86 G HN 0.880 nan 8.290 nan 0.000 0.516 87 T N 1.591 116.182 114.554 0.063 0.000 2.867 87 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 87 T C 0.011 174.743 174.700 0.053 0.000 0.989 87 T CA 1.444 63.573 62.100 0.048 0.000 1.159 87 T CB 0.605 69.496 68.868 0.038 0.000 0.928 87 T HN 0.681 nan 8.240 nan 0.000 0.538 88 T N 5.369 119.967 114.554 0.074 0.000 2.892 88 T HA 0.479 4.829 4.350 -0.000 0.000 0.311 88 T C -0.501 174.278 174.700 0.133 0.000 1.033 88 T CA -0.669 61.501 62.100 0.116 0.000 0.991 88 T CB 1.106 70.112 68.868 0.229 0.000 0.981 88 T HN 0.670 nan 8.240 nan 0.000 0.457 89 S N 2.899 118.622 115.700 0.038 0.000 2.578 89 S HA 0.694 5.164 4.470 -0.000 0.000 0.301 89 S C -0.154 174.422 174.600 -0.041 0.000 1.091 89 S CA -0.888 57.308 58.200 -0.006 0.000 1.032 89 S CB 1.035 64.181 63.200 -0.090 0.000 1.064 89 S HN 0.482 nan 8.310 nan 0.000 0.508 90 L N 1.471 122.676 121.223 -0.030 0.000 2.375 90 L HA 0.502 4.841 4.340 -0.000 0.000 0.268 90 L C -0.149 176.691 176.870 -0.049 0.000 1.058 90 L CA -1.066 53.752 54.840 -0.038 0.000 0.803 90 L CB 0.739 42.801 42.059 0.005 0.000 1.212 90 L HN 0.476 nan 8.230 nan 0.000 0.451 91 D N 0.705 121.085 120.400 -0.033 0.000 2.357 91 D HA 0.108 4.747 4.640 -0.000 0.000 0.242 91 D C 0.995 177.281 176.300 -0.024 0.000 1.153 91 D CA 0.250 54.251 54.000 0.000 0.000 0.918 91 D CB 1.588 42.387 40.800 -0.002 0.000 1.181 91 D HN 0.698 nan 8.370 nan 0.000 0.435 92 G N 0.761 109.512 108.800 -0.080 0.000 2.442 92 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 92 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 92 G C 1.362 176.200 174.900 -0.103 0.000 1.141 92 G CA 1.138 45.930 45.100 -0.514 0.000 0.763 92 G HN 0.524 nan 8.290 nan 0.000 0.554 93 A N 0.153 122.975 122.820 0.004 0.000 1.969 93 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 93 A C 2.528 180.124 177.584 0.020 0.000 1.169 93 A CA 2.300 54.359 52.037 0.037 0.000 0.635 93 A CB -0.657 18.362 19.000 0.031 0.000 0.810 93 A HN 0.306 nan 8.150 nan 0.000 0.445 94 T N 0.083 114.636 114.554 -0.001 0.000 2.770 94 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 94 T C 1.838 176.547 174.700 0.015 0.000 1.039 94 T CA 1.376 63.477 62.100 0.000 0.000 1.142 94 T CB -0.360 68.499 68.868 -0.016 0.000 0.868 94 T HN 0.297 nan 8.240 nan 0.000 0.435 95 L N 1.357 122.587 121.223 0.012 0.000 2.017 95 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 95 L C 2.468 179.385 176.870 0.078 0.000 1.073 95 L CA 1.897 56.767 54.840 0.051 0.000 0.745 95 L CB -1.393 40.696 42.059 0.050 0.000 0.894 95 L HN 0.171 nan 8.230 nan 0.000 0.432 96 T N -0.405 114.206 114.554 0.095 0.000 2.720 96 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 96 T C 1.692 176.422 174.700 0.049 0.000 1.037 96 T CA 1.349 63.510 62.100 0.102 0.000 1.144 96 T CB -0.914 68.029 68.868 0.125 0.000 0.864 96 T HN 0.614 nan 8.240 nan 0.000 0.444 97 G N 1.003 109.824 108.800 0.036 0.000 2.440 97 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.218 97 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.218 97 G C 1.722 176.628 174.900 0.011 0.000 1.154 97 G CA 1.521 46.630 45.100 0.016 0.000 0.767 97 G HN 0.460 nan 8.290 nan 0.000 0.552 98 T N 0.805 115.372 114.554 0.022 0.000 2.708 98 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 98 T C 2.527 177.240 174.700 0.022 0.000 1.037 98 T CA 1.321 63.436 62.100 0.025 0.000 1.146 98 T CB -0.354 68.540 68.868 0.044 0.000 0.865 98 T HN 0.058 nan 8.240 nan 0.000 0.435 99 V N 1.554 121.487 119.914 0.031 0.000 2.295 99 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 99 V C 2.678 178.763 176.094 -0.014 0.000 1.049 99 V CA 1.989 64.303 62.300 0.023 0.000 1.024 99 V CB -0.722 31.125 31.823 0.039 0.000 0.648 99 V HN 0.510 nan 8.190 nan 0.000 0.447 100 Q N -0.227 119.560 119.800 -0.022 0.000 2.084 100 Q HA -0.269 4.070 4.340 -0.000 0.000 0.202 100 Q C 1.913 177.874 176.000 -0.065 0.000 0.978 100 Q CA 2.211 57.981 55.803 -0.055 0.000 0.844 100 Q CB -0.159 28.553 28.738 -0.043 0.000 0.898 100 Q HN 0.612 nan 8.270 nan 0.000 0.426 101 D N 0.374 120.750 120.400 -0.040 0.000 2.117 101 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 101 D C 1.910 178.179 176.300 -0.052 0.000 0.987 101 D CA 1.081 55.057 54.000 -0.041 0.000 0.829 101 D CB -0.139 40.648 40.800 -0.022 0.000 0.961 101 D HN 0.371 nan 8.370 nan 0.000 0.460 102 I N 0.587 121.135 120.570 -0.037 0.000 2.179 102 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 102 I C 2.398 178.479 176.117 -0.061 0.000 1.088 102 I CA 0.741 62.021 61.300 -0.033 0.000 1.357 102 I CB -0.142 37.860 38.000 0.004 0.000 1.051 102 I HN -0.038 nan 8.210 nan 0.000 0.409 103 I N 0.402 120.921 120.570 -0.085 0.000 2.208 103 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 103 I C 2.796 178.772 176.117 -0.235 0.000 1.097 103 I CA 1.385 62.580 61.300 -0.176 0.000 1.363 103 I CB -0.406 37.429 38.000 -0.276 0.000 1.051 103 I HN 0.208 nan 8.210 nan 0.000 0.413 104 R N 0.818 121.206 120.500 -0.187 0.000 2.091 104 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 104 R C 2.200 178.423 176.300 -0.128 0.000 1.136 104 R CA 1.441 57.447 56.100 -0.157 0.000 0.959 104 R CB -0.023 30.210 30.300 -0.113 0.000 0.856 104 R HN 0.315 nan 8.270 nan 0.000 0.437 105 E N 0.494 120.604 120.200 -0.148 0.000 2.107 105 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 105 E C 2.111 178.418 176.600 -0.489 0.000 0.982 105 E CA 0.879 57.134 56.400 -0.242 0.000 0.809 105 E CB -0.060 29.513 29.700 -0.211 0.000 0.756 105 E HN 0.423 nan 8.360 nan 0.000 0.459 106 L N 0.574 121.616 121.223 -0.302 0.000 2.046 106 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 106 L C 2.593 179.526 176.870 0.106 0.000 1.077 106 L CA 1.115 55.881 54.840 -0.123 0.000 0.747 106 L CB -0.577 41.588 42.059 0.177 0.000 0.896 106 L HN 0.070 nan 8.230 nan 0.000 0.432 107 A N 0.071 122.997 122.820 0.177 0.000 1.902 107 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 107 A C 2.431 180.090 177.584 0.124 0.000 1.181 107 A CA 1.813 53.998 52.037 0.246 0.000 0.623 107 A CB -0.596 18.468 19.000 0.107 0.000 0.818 107 A HN 0.348 nan 8.150 nan 0.000 0.443 108 R N -1.005 119.517 120.500 0.036 0.000 2.096 108 R HA -0.170 4.169 4.340 -0.000 0.000 0.235 108 R C 1.923 178.339 176.300 0.193 0.000 1.127 108 R CA 1.742 57.886 56.100 0.074 0.000 0.968 108 R CB -0.458 29.866 30.300 0.039 0.000 0.861 108 R HN 0.811 nan 8.270 nan 0.000 0.440 109 H N -1.988 117.155 119.070 0.122 0.000 2.456 109 H HA -0.012 4.544 4.556 -0.000 0.000 0.296 109 H C 1.160 176.529 175.328 0.068 0.000 1.079 109 H CA 0.460 56.591 56.048 0.139 0.000 1.322 109 H CB 0.322 30.235 29.762 0.252 0.000 1.388 109 H HN 0.610 nan 8.280 nan 0.000 0.538 110 G N 0.194 109.108 108.800 0.189 0.000 2.192 110 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.193 110 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.193 110 G C 0.146 175.059 174.900 0.022 0.000 0.999 110 G CA 0.105 45.253 45.100 0.081 0.000 0.659 110 G HN 0.173 nan 8.290 nan 0.000 0.503 111 V N 1.345 121.294 119.914 0.058 0.000 2.811 111 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 111 V C 1.325 177.246 176.094 -0.290 0.000 1.063 111 V CA 0.222 62.474 62.300 -0.080 0.000 1.088 111 V CB 1.474 33.309 31.823 0.019 0.000 0.982 111 V HN 0.324 nan 8.190 nan 0.000 0.485 112 R N 2.605 122.777 120.500 -0.547 0.000 2.539 112 R HA 0.294 4.634 4.340 -0.000 0.000 0.342 112 R C -0.006 175.736 176.300 -0.931 0.000 0.941 112 R CA -0.135 55.468 56.100 -0.830 0.000 1.146 112 R CB 0.737 30.845 30.300 -0.319 0.000 1.541 112 R HN 0.578 nan 8.270 nan 0.000 0.525 113 R N 0.906 120.913 120.500 -0.822 0.000 2.483 113 R HA 0.448 4.788 4.340 -0.000 0.000 0.303 113 R C -1.385 174.532 176.300 -0.638 0.000 0.987 113 R CA -0.744 54.824 56.100 -0.888 0.000 0.881 113 R CB 2.035 31.640 30.300 -1.158 0.000 1.177 113 R HN -0.171 nan 8.270 nan 0.000 0.451 114 L N 2.900 123.947 121.223 -0.293 0.000 2.436 114 L HA 0.533 4.873 4.340 -0.000 0.000 0.268 114 L C -1.466 175.516 176.870 0.187 0.000 0.974 114 L CA -0.734 54.114 54.840 0.014 0.000 0.826 114 L CB 2.422 44.625 42.059 0.239 0.000 1.291 114 L HN 0.328 nan 8.230 nan 0.000 0.406 115 V N 6.110 126.110 119.914 0.144 0.000 2.384 115 V HA 0.487 4.607 4.120 -0.000 0.000 0.287 115 V C -0.229 175.933 176.094 0.113 0.000 1.020 115 V CA -0.466 61.940 62.300 0.176 0.000 0.850 115 V CB 1.550 33.465 31.823 0.154 0.000 0.987 115 V HN 0.621 nan 8.190 nan 0.000 0.436 116 L N 5.365 126.651 121.223 0.105 0.000 2.287 116 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 116 L C -0.143 176.762 176.870 0.059 0.000 1.022 116 L CA -0.087 54.802 54.840 0.081 0.000 0.814 116 L CB 1.487 43.593 42.059 0.077 0.000 1.217 116 L HN 0.625 nan 8.230 nan 0.000 0.420 117 M N 5.289 124.924 119.600 0.059 0.000 2.044 117 M HA 0.275 4.755 4.480 -0.000 0.000 0.333 117 M C -0.549 175.797 176.300 0.078 0.000 1.004 117 M CA -0.198 55.133 55.300 0.052 0.000 0.954 117 M CB 0.655 33.286 32.600 0.052 0.000 1.468 117 M HN 0.571 nan 8.290 nan 0.000 0.414 118 N N 2.427 121.143 118.700 0.027 0.000 2.514 118 N HA 0.276 5.016 4.740 -0.000 0.000 0.277 118 N C 0.526 176.104 175.510 0.114 0.000 1.126 118 N CA 0.121 53.205 53.050 0.057 0.000 0.978 118 N CB 1.203 39.671 38.487 -0.032 0.000 1.106 118 N HN 0.911 nan 8.380 nan 0.000 0.461 119 G N 1.188 110.184 108.800 0.326 0.000 3.062 119 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.228 119 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.228 119 G C -0.189 175.149 174.900 0.730 0.000 1.094 119 G CA 0.072 45.528 45.100 0.594 0.000 0.782 119 G HN 0.722 nan 8.290 nan 0.000 0.541 120 H N -0.732 118.619 119.070 0.468 0.000 2.762 120 H HA 0.373 4.930 4.556 0.001 0.000 0.310 120 H C 0.709 176.336 175.328 0.498 0.000 1.004 120 H CA -1.259 55.059 56.048 0.451 0.000 1.267 120 H CB 0.631 30.583 29.762 0.317 0.000 1.437 120 H HN 0.026 nan 8.280 nan 0.000 0.498 121 Y N 3.620 124.026 120.300 0.175 0.000 2.096 121 Y HA -0.357 4.191 4.550 -0.003 0.000 0.276 121 Y C 1.583 177.483 175.900 -0.001 0.000 1.209 121 Y CA 2.564 60.763 58.100 0.165 0.000 1.137 121 Y CB 0.254 38.709 38.460 -0.008 0.000 0.956 121 Y HN 0.731 nan 8.280 nan 0.000 0.506 122 E N -0.220 119.939 120.200 -0.068 0.000 2.409 122 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 122 E C 1.616 178.373 176.600 0.261 0.000 1.024 122 E CA 0.923 57.389 56.400 0.111 0.000 0.861 122 E CB -0.195 29.598 29.700 0.154 0.000 0.788 122 E HN 0.490 nan 8.360 nan 0.000 0.521 123 N N -0.238 118.596 118.700 0.223 0.000 2.331 123 N HA -0.047 4.693 4.740 -0.000 0.000 0.180 123 N C 1.427 177.070 175.510 0.222 0.000 1.019 123 N CA 0.678 53.926 53.050 0.331 0.000 0.881 123 N CB -0.147 38.527 38.487 0.312 0.000 0.972 123 N HN 0.006 nan 8.380 nan 0.000 0.435 124 S N 1.269 117.007 115.700 0.063 0.000 2.401 124 S HA -0.199 4.271 4.470 -0.000 0.000 0.236 124 S C 1.860 176.409 174.600 -0.085 0.000 1.058 124 S CA 1.357 59.531 58.200 -0.044 0.000 1.151 124 S CB -0.201 62.913 63.200 -0.144 0.000 1.049 124 S HN 0.273 nan 8.310 nan 0.000 0.432 125 M N 0.054 119.526 119.600 -0.212 0.000 2.229 125 M HA 0.070 4.550 4.480 -0.000 0.000 0.264 125 M C 1.842 177.881 176.300 -0.435 0.000 1.063 125 M CA 1.211 56.278 55.300 -0.389 0.000 1.114 125 M CB -1.540 30.708 32.600 -0.587 0.000 1.387 125 M HN 0.301 nan 8.290 nan 0.000 0.420 126 F N -0.209 119.677 119.950 -0.105 0.000 2.325 126 F HA -0.057 4.471 4.527 0.001 0.000 0.299 126 F C 2.262 178.040 175.800 -0.036 0.000 1.090 126 F CA 0.637 58.587 58.000 -0.083 0.000 1.392 126 F CB -0.789 38.153 39.000 -0.098 0.000 1.053 126 F HN 0.039 nan 8.300 nan 0.000 0.521 127 I N -0.797 119.846 120.570 0.121 0.000 2.233 127 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 127 I C 2.306 178.433 176.117 0.017 0.000 1.093 127 I CA 0.725 62.069 61.300 0.074 0.000 1.380 127 I CB -0.485 37.554 38.000 0.065 0.000 1.067 127 I HN -0.093 nan 8.210 nan 0.000 0.413 128 V N 0.863 120.761 119.914 -0.027 0.000 2.287 128 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 128 V C 2.545 178.607 176.094 -0.054 0.000 1.053 128 V CA 2.269 64.538 62.300 -0.052 0.000 1.027 128 V CB -0.564 31.205 31.823 -0.090 0.000 0.646 128 V HN 0.438 nan 8.190 nan 0.000 0.447 129 E N 0.749 120.910 120.200 -0.065 0.000 2.077 129 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 129 E C 2.201 178.786 176.600 -0.024 0.000 0.989 129 E CA 1.636 58.006 56.400 -0.050 0.000 0.800 129 E CB -0.864 28.808 29.700 -0.048 0.000 0.746 129 E HN 0.474 nan 8.360 nan 0.000 0.452 130 G N 0.728 109.530 108.800 0.003 0.000 2.440 130 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 130 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 130 G C 1.707 176.583 174.900 -0.040 0.000 1.154 130 G CA 1.099 46.196 45.100 -0.004 0.000 0.767 130 G HN 0.340 nan 8.290 nan 0.000 0.552 131 I N 0.553 121.101 120.570 -0.037 0.000 2.179 131 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 131 I C 2.434 178.503 176.117 -0.080 0.000 1.088 131 I CA 1.638 62.904 61.300 -0.056 0.000 1.357 131 I CB -0.240 37.746 38.000 -0.023 0.000 1.051 131 I HN 0.170 nan 8.210 nan 0.000 0.409 132 D N 0.858 121.218 120.400 -0.067 0.000 2.117 132 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 132 D C 2.293 178.532 176.300 -0.102 0.000 0.987 132 D CA 1.175 55.129 54.000 -0.076 0.000 0.829 132 D CB 0.041 40.804 40.800 -0.062 0.000 0.961 132 D HN 0.200 nan 8.370 nan 0.000 0.460 133 L N -0.019 121.150 121.223 -0.091 0.000 2.093 133 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 133 L C 2.569 179.351 176.870 -0.147 0.000 1.085 133 L CA 1.031 55.810 54.840 -0.101 0.000 0.755 133 L CB -0.530 41.491 42.059 -0.063 0.000 0.904 133 L HN 0.109 nan 8.230 nan 0.000 0.435 134 A N 0.316 123.046 122.820 -0.150 0.000 1.855 134 A HA -0.150 4.169 4.320 -0.000 0.000 0.215 134 A C 2.216 179.649 177.584 -0.252 0.000 1.191 134 A CA 1.277 53.195 52.037 -0.199 0.000 0.613 134 A CB -0.719 18.150 19.000 -0.219 0.000 0.829 134 A HN 0.338 nan 8.150 nan 0.000 0.442 135 L N -1.065 120.017 121.223 -0.235 0.000 2.131 135 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 135 L C 2.770 179.490 176.870 -0.251 0.000 1.092 135 L CA 1.723 56.430 54.840 -0.220 0.000 0.759 135 L CB -0.476 41.502 42.059 -0.135 0.000 0.903 135 L HN 0.488 nan 8.230 nan 0.000 0.435 136 R N 0.445 120.778 120.500 -0.279 0.000 2.092 136 R HA -0.193 4.147 4.340 -0.000 0.000 0.231 136 R C 2.174 178.012 176.300 -0.770 0.000 1.119 136 R CA 1.482 57.327 56.100 -0.425 0.000 0.970 136 R CB -0.044 30.049 30.300 -0.346 0.000 0.864 136 R HN 0.326 nan 8.270 nan 0.000 0.440 137 E N -0.212 119.659 120.200 -0.548 0.000 2.072 137 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 137 E C 1.742 178.165 176.600 -0.295 0.000 0.985 137 E CA 0.821 56.951 56.400 -0.449 0.000 0.801 137 E CB 0.090 29.665 29.700 -0.210 0.000 0.750 137 E HN 0.170 nan 8.360 nan 0.000 0.452 138 L N 1.072 122.134 121.223 -0.268 0.000 2.042 138 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 138 L C 2.249 178.976 176.870 -0.238 0.000 1.076 138 L CA 1.658 56.374 54.840 -0.206 0.000 0.749 138 L CB -0.644 41.288 42.059 -0.212 0.000 0.893 138 L HN 0.068 nan 8.230 nan 0.000 0.432 139 R N -1.766 118.547 120.500 -0.311 0.000 2.127 139 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 139 R C 2.286 178.557 176.300 -0.050 0.000 1.134 139 R CA 1.533 57.439 56.100 -0.324 0.000 0.975 139 R CB -0.461 29.732 30.300 -0.179 0.000 0.865 139 R HN 0.448 nan 8.270 nan 0.000 0.447 140 Y N -0.372 119.875 120.300 -0.089 0.000 2.352 140 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 140 Y C 2.255 178.132 175.900 -0.038 0.000 1.136 140 Y CA 0.057 58.132 58.100 -0.042 0.000 1.227 140 Y CB 0.062 38.502 38.460 -0.033 0.000 0.991 140 Y HN 0.150 nan 8.280 nan 0.000 0.545 141 A N -0.243 122.626 122.820 0.083 0.000 2.251 141 A HA 0.354 4.674 4.320 -0.000 0.000 0.209 141 A C 1.948 179.544 177.584 0.019 0.000 1.187 141 A CA 0.841 52.900 52.037 0.038 0.000 0.823 141 A CB -0.754 18.248 19.000 0.003 0.000 0.846 141 A HN 0.550 nan 8.150 nan 0.000 0.486 142 G N -0.741 108.057 108.800 -0.003 0.000 2.176 142 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 142 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 142 G C 0.156 175.045 174.900 -0.019 0.000 0.979 142 G CA 0.281 45.417 45.100 0.060 0.000 0.641 142 G HN 0.502 nan 8.290 nan 0.000 0.530 143 I N 1.156 121.629 120.570 -0.162 0.000 2.322 143 I HA 0.400 4.569 4.170 -0.000 0.000 0.292 143 I C 0.965 176.926 176.117 -0.260 0.000 1.060 143 I CA -0.505 60.739 61.300 -0.093 0.000 1.309 143 I CB 0.802 38.793 38.000 -0.015 0.000 1.415 143 I HN 0.133 nan 8.210 nan 0.000 0.492 144 H N 2.657 121.769 119.070 0.070 0.000 2.893 144 H HA 0.056 4.612 4.556 -0.000 0.000 0.270 144 H C 0.397 175.775 175.328 0.083 0.000 1.095 144 H CA -0.148 55.940 56.048 0.067 0.000 1.186 144 H CB 0.213 30.005 29.762 0.049 0.000 1.562 144 H HN 0.601 nan 8.280 nan 0.000 0.536 145 D N -0.078 120.434 120.400 0.186 0.000 2.463 145 D HA -0.040 4.600 4.640 -0.000 0.000 0.224 145 D C -0.087 176.300 176.300 0.144 0.000 1.174 145 D CA -0.476 53.611 54.000 0.144 0.000 0.829 145 D CB -0.625 40.234 40.800 0.099 0.000 0.993 145 D HN 0.169 nan 8.370 nan 0.000 0.497 146 F N 1.756 121.733 119.950 0.044 0.000 2.438 146 F HA 0.296 4.823 4.527 -0.001 0.000 0.356 146 F C 0.378 176.224 175.800 0.077 0.000 1.099 146 F CA -0.517 57.507 58.000 0.041 0.000 1.185 146 F CB 0.886 39.889 39.000 0.006 0.000 1.115 146 F HN -0.289 nan 8.300 nan 0.000 0.526 147 K N 5.373 125.905 120.400 0.220 0.000 2.324 147 K HA 0.677 4.997 4.320 -0.000 0.000 0.253 147 K C -1.941 174.918 176.600 0.432 0.000 0.932 147 K CA -0.718 55.765 56.287 0.328 0.000 0.799 147 K CB 1.830 34.537 32.500 0.344 0.000 1.154 147 K HN 0.493 nan 8.250 nan 0.000 0.425 148 V N 3.801 123.932 119.914 0.363 0.000 2.604 148 V HA 0.422 4.542 4.120 -0.000 0.000 0.305 148 V C -0.836 175.391 176.094 0.221 0.000 1.043 148 V CA -0.934 61.571 62.300 0.340 0.000 0.888 148 V CB 1.905 33.880 31.823 0.255 0.000 0.995 148 V HN 0.537 nan 8.190 nan 0.000 0.429 149 V N 5.216 125.272 119.914 0.238 0.000 2.409 149 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 149 V C -0.344 175.814 176.094 0.107 0.000 1.020 149 V CA -0.473 61.892 62.300 0.108 0.000 0.848 149 V CB 1.972 33.833 31.823 0.064 0.000 0.990 149 V HN 0.644 nan 8.190 nan 0.000 0.430 150 V N 6.471 126.419 119.914 0.057 0.000 2.581 150 V HA 0.794 4.914 4.120 -0.000 0.000 0.303 150 V C -0.490 175.613 176.094 0.015 0.000 1.041 150 V CA -0.679 61.642 62.300 0.035 0.000 0.907 150 V CB 1.557 33.384 31.823 0.007 0.000 0.994 150 V HN 0.830 nan 8.190 nan 0.000 0.442 151 L N 1.316 122.537 121.223 -0.005 0.000 2.653 151 L HA 0.774 5.114 4.340 -0.000 0.000 0.257 151 L C -0.653 176.120 176.870 -0.163 0.000 0.969 151 L CA -0.495 54.329 54.840 -0.026 0.000 0.869 151 L CB 2.048 44.210 42.059 0.170 0.000 1.439 151 L HN 0.341 nan 8.230 nan 0.000 0.414 152 S N 0.872 116.332 115.700 -0.401 0.000 2.422 152 S HA 0.321 4.791 4.470 -0.000 0.000 0.308 152 S C 0.533 174.594 174.600 -0.898 0.000 1.097 152 S CA -0.325 57.319 58.200 -0.926 0.000 1.099 152 S CB 0.464 62.699 63.200 -1.608 0.000 0.976 152 S HN 0.832 nan 8.310 nan 0.000 0.471 153 Y N 2.224 122.224 120.300 -0.499 0.000 2.181 153 Y HA -0.267 4.284 4.550 0.002 0.000 0.284 153 Y C 1.679 177.533 175.900 -0.076 0.000 1.179 153 Y CA 1.686 59.677 58.100 -0.181 0.000 1.179 153 Y CB -0.997 37.433 38.460 -0.049 0.000 0.973 153 Y HN 0.831 nan 8.280 nan 0.000 0.519 154 W N 1.118 121.994 121.300 -0.706 0.000 2.465 154 W HA 0.026 4.684 4.660 -0.003 0.000 0.268 154 W C 1.010 177.151 176.519 -0.631 0.000 1.242 154 W CA 0.693 57.545 57.345 -0.822 0.000 1.248 154 W CB -0.831 27.545 29.460 -1.808 0.000 1.118 154 W HN -0.028 nan 8.180 nan 0.000 0.587 155 D N 0.640 120.716 120.400 -0.540 0.000 2.350 155 D HA -0.122 4.518 4.640 -0.000 0.000 0.216 155 D C 1.170 177.447 176.300 -0.039 0.000 0.968 155 D CA 0.930 54.805 54.000 -0.209 0.000 0.894 155 D CB -0.536 40.081 40.800 -0.305 0.000 0.909 155 D HN 0.236 nan 8.370 nan 0.000 0.520 156 F N 0.298 120.233 119.950 -0.025 0.000 2.811 156 F HA 0.003 4.532 4.527 0.003 0.000 0.301 156 F C 1.169 177.063 175.800 0.157 0.000 1.151 156 F CA 0.171 58.212 58.000 0.069 0.000 1.412 156 F CB 0.250 39.290 39.000 0.066 0.000 1.113 156 F HN -0.279 nan 8.300 nan 0.000 0.579 157 V N 0.832 120.970 119.914 0.373 0.000 2.174 157 V HA 0.098 4.218 4.120 -0.000 0.000 0.259 157 V C 0.865 177.154 176.094 0.325 0.000 1.261 157 V CA 0.010 62.548 62.300 0.398 0.000 1.137 157 V CB 0.179 32.361 31.823 0.597 0.000 1.290 157 V HN 0.221 nan 8.190 nan 0.000 0.486 158 K N 0.771 121.294 120.400 0.204 0.000 2.262 158 K HA 0.092 4.412 4.320 -0.000 0.000 0.200 158 K C 0.709 177.364 176.600 0.092 0.000 1.058 158 K CA -0.061 56.308 56.287 0.136 0.000 0.974 158 K CB 0.236 32.782 32.500 0.077 0.000 0.910 158 K HN 0.560 nan 8.250 nan 0.000 0.484 159 D N 2.023 122.478 120.400 0.093 0.000 2.554 159 D HA -0.056 4.584 4.640 -0.000 0.000 0.251 159 D C -1.908 174.426 176.300 0.057 0.000 1.213 159 D CA -0.905 53.137 54.000 0.070 0.000 0.900 159 D CB 1.024 41.870 40.800 0.076 0.000 1.135 159 D HN -0.075 nan 8.370 nan 0.000 0.522 160 P HA -0.183 nan 4.420 nan 0.000 0.217 160 P C 0.833 178.156 177.300 0.039 0.000 1.148 160 P CA 1.481 64.601 63.100 0.033 0.000 0.828 160 P CB 0.144 31.862 31.700 0.031 0.000 0.783 161 A N -0.748 122.097 122.820 0.042 0.000 1.898 161 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 161 A C 2.274 179.888 177.584 0.051 0.000 1.181 161 A CA 1.745 53.807 52.037 0.042 0.000 0.620 161 A CB -1.600 17.424 19.000 0.039 0.000 0.819 161 A HN 0.038 nan 8.150 nan 0.000 0.442 162 V N 0.248 120.199 119.914 0.062 0.000 2.427 162 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 162 V C 2.388 178.535 176.094 0.088 0.000 1.051 162 V CA 1.816 64.163 62.300 0.079 0.000 1.048 162 V CB -0.715 31.171 31.823 0.105 0.000 0.666 162 V HN 0.551 nan 8.190 nan 0.000 0.456 163 I N -0.143 120.468 120.570 0.067 0.000 2.226 163 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 163 I C 2.689 178.871 176.117 0.108 0.000 1.100 163 I CA 1.699 63.023 61.300 0.041 0.000 1.374 163 I CB -0.391 37.550 38.000 -0.098 0.000 1.057 163 I HN 0.397 nan 8.210 nan 0.000 0.413 164 Q N 1.330 121.176 119.800 0.077 0.000 2.050 164 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 164 Q C 2.362 178.408 176.000 0.076 0.000 0.980 164 Q CA 1.771 57.623 55.803 0.082 0.000 0.840 164 Q CB -0.053 28.718 28.738 0.055 0.000 0.898 164 Q HN 0.319 nan 8.270 nan 0.000 0.424 165 R N -0.207 120.326 120.500 0.056 0.000 2.096 165 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 165 R C 2.281 178.587 176.300 0.010 0.000 1.127 165 R CA 1.032 57.152 56.100 0.033 0.000 0.968 165 R CB -0.209 30.110 30.300 0.031 0.000 0.861 165 R HN 0.268 nan 8.270 nan 0.000 0.440 166 L N -0.581 120.656 121.223 0.023 0.000 2.044 166 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 166 L C 0.484 177.195 176.870 -0.265 0.000 1.075 166 L CA 1.684 56.466 54.840 -0.098 0.000 0.747 166 L CB -0.452 41.606 42.059 -0.002 0.000 0.903 166 L HN 0.232 nan 8.230 nan 0.000 0.435 167 Y N -0.579 119.735 120.300 0.023 0.000 2.635 167 Y HA 0.307 4.860 4.550 0.005 0.000 0.373 167 Y C -1.956 173.967 175.900 0.038 0.000 1.000 167 Y CA -2.755 55.374 58.100 0.050 0.000 1.219 167 Y CB -0.056 38.464 38.460 0.100 0.000 1.294 167 Y HN 0.070 nan 8.280 nan 0.000 0.612 168 P HA 0.043 nan 4.420 nan 0.000 0.258 168 P C 0.348 177.692 177.300 0.074 0.000 1.563 168 P CA 0.878 64.021 63.100 0.072 0.000 1.241 168 P CB 0.367 32.086 31.700 0.032 0.000 1.811 169 E N 1.788 122.047 120.200 0.097 0.000 1.624 169 E HA 0.202 4.552 4.350 -0.000 0.000 0.181 169 E C 0.155 176.803 176.600 0.080 0.000 0.783 169 E CA 0.713 57.158 56.400 0.075 0.000 1.147 169 E CB -0.475 29.272 29.700 0.078 0.000 3.415 169 E HN 0.327 nan 8.360 nan 0.000 0.588 170 G N 0.775 109.642 108.800 0.112 0.000 2.712 170 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 170 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 170 G C -0.752 174.216 174.900 0.114 0.000 1.181 170 G CA -0.430 44.723 45.100 0.087 0.000 0.762 170 G HN 0.290 nan 8.290 nan 0.000 0.641 171 F N 2.279 122.126 119.950 -0.172 0.000 2.410 171 F HA 0.553 5.080 4.527 0.001 0.000 0.348 171 F C 1.651 177.225 175.800 -0.377 0.000 1.106 171 F CA -1.193 56.542 58.000 -0.442 0.000 1.163 171 F CB 0.617 39.291 39.000 -0.543 0.000 1.129 171 F HN 0.370 nan 8.300 nan 0.000 0.516 172 L N 5.042 125.747 121.223 -0.864 0.000 2.209 172 L HA 0.344 4.683 4.340 -0.000 0.000 0.207 172 L C 0.954 177.186 176.870 -1.063 0.000 1.094 172 L CA 0.656 55.057 54.840 -0.731 0.000 0.790 172 L CB -0.746 41.053 42.059 -0.433 0.000 0.932 172 L HN 0.898 nan 8.230 nan 0.000 0.447 173 G N -2.461 105.082 108.800 -2.095 0.000 2.428 173 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.681 173 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.681 173 G C -0.631 173.706 174.900 -0.939 0.000 1.340 173 G CA -0.574 43.582 45.100 -1.573 0.000 0.915 173 G HN 0.146 nan 8.290 nan 0.000 0.645 174 W N -0.109 121.032 121.300 -0.266 0.000 2.465 174 W HA 0.044 4.705 4.660 0.002 0.000 0.268 174 W C 2.047 178.351 176.519 -0.357 0.000 1.242 174 W CA 0.669 57.882 57.345 -0.220 0.000 1.248 174 W CB 0.091 29.485 29.460 -0.109 0.000 1.118 174 W HN 0.648 nan 8.180 nan 0.000 0.587 175 D N 1.136 121.454 120.400 -0.136 0.000 2.103 175 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 175 D C 1.898 178.058 176.300 -0.232 0.000 0.997 175 D CA 1.914 55.734 54.000 -0.300 0.000 0.833 175 D CB -0.892 39.799 40.800 -0.182 0.000 0.961 175 D HN 0.324 nan 8.370 nan 0.000 0.447 176 I N -1.648 118.843 120.570 -0.132 0.000 3.749 176 I HA 0.118 4.288 4.170 -0.000 0.000 0.314 176 I C 0.438 176.565 176.117 0.017 0.000 1.267 176 I CA 0.282 61.563 61.300 -0.032 0.000 1.169 176 I CB -0.008 37.975 38.000 -0.029 0.000 1.009 176 I HN -0.316 nan 8.210 nan 0.000 0.444 177 E N 2.167 122.373 120.200 0.010 0.000 2.424 177 E HA 0.011 4.361 4.350 -0.000 0.000 0.237 177 E C -0.632 176.052 176.600 0.141 0.000 1.381 177 E CA 0.079 56.558 56.400 0.133 0.000 1.587 177 E CB -0.620 29.225 29.700 0.242 0.000 1.398 177 E HN 0.561 nan 8.360 nan 0.000 0.439 178 H N -0.771 118.312 119.070 0.021 0.000 2.623 178 H HA 0.380 4.935 4.556 -0.001 0.000 0.299 178 H C 1.079 176.447 175.328 0.068 0.000 1.052 178 H CA 0.523 56.571 56.048 -0.001 0.000 1.231 178 H CB 0.496 30.197 29.762 -0.102 0.000 1.389 178 H HN 0.297 nan 8.280 nan 0.000 0.469 179 G N 3.245 111.932 108.800 -0.188 0.000 2.148 179 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.254 179 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.254 179 G C 0.690 175.711 174.900 0.200 0.000 0.981 179 G CA 0.406 45.491 45.100 -0.025 0.000 0.670 179 G HN 1.034 nan 8.290 nan 0.000 0.528 180 G N -1.090 107.829 108.800 0.198 0.000 2.582 180 G HA2 0.532 4.492 3.960 -0.000 0.000 0.232 180 G HA3 0.532 4.492 3.960 -0.000 0.000 0.232 180 G C 1.352 176.389 174.900 0.228 0.000 1.458 180 G CA 0.576 45.797 45.100 0.201 0.000 1.062 180 G HN 0.676 nan 8.290 nan 0.000 0.566 181 V N -0.397 119.650 119.914 0.221 0.000 2.255 181 V HA -0.156 3.963 4.120 -0.000 0.000 0.247 181 V C 2.323 178.541 176.094 0.208 0.000 1.051 181 V CA 2.228 64.614 62.300 0.144 0.000 1.018 181 V CB -0.903 30.933 31.823 0.020 0.000 0.641 181 V HN 0.519 nan 8.190 nan 0.000 0.445 182 F N 1.082 121.187 119.950 0.258 0.000 2.025 182 F HA -0.247 4.281 4.527 0.003 0.000 0.297 182 F C 2.545 178.506 175.800 0.269 0.000 1.132 182 F CA 2.459 60.655 58.000 0.327 0.000 1.191 182 F CB -0.310 39.025 39.000 0.558 0.000 0.963 182 F HN 0.190 nan 8.300 nan 0.000 0.481 183 E N -0.819 119.669 120.200 0.479 0.000 2.051 183 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 183 E C 2.097 178.794 176.600 0.162 0.000 0.991 183 E CA 1.901 58.496 56.400 0.325 0.000 0.799 183 E CB -0.483 29.428 29.700 0.351 0.000 0.748 183 E HN 0.409 nan 8.360 nan 0.000 0.449 184 T N 0.769 115.434 114.554 0.185 0.000 2.759 184 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 184 T C 2.155 176.904 174.700 0.081 0.000 1.042 184 T CA 1.324 63.523 62.100 0.164 0.000 1.140 184 T CB -0.174 68.839 68.868 0.241 0.000 0.864 184 T HN 0.027 nan 8.240 nan 0.000 0.455 185 S N 1.274 116.995 115.700 0.034 0.000 2.348 185 S HA -0.014 4.456 4.470 -0.000 0.000 0.221 185 S C 1.928 176.499 174.600 -0.048 0.000 1.033 185 S CA 0.683 58.868 58.200 -0.026 0.000 1.010 185 S CB -0.533 62.622 63.200 -0.075 0.000 0.891 185 S HN 0.238 nan 8.310 nan 0.000 0.442 186 L N 0.940 122.107 121.223 -0.094 0.000 2.127 186 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 186 L C 2.149 179.017 176.870 -0.004 0.000 1.089 186 L CA 1.587 56.375 54.840 -0.087 0.000 0.757 186 L CB -0.544 41.436 42.059 -0.132 0.000 0.899 186 L HN 0.227 nan 8.230 nan 0.000 0.434 187 M N -1.432 118.189 119.600 0.035 0.000 2.254 187 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 187 M C 1.928 178.270 176.300 0.070 0.000 1.066 187 M CA 1.621 56.970 55.300 0.081 0.000 1.123 187 M CB -0.412 32.227 32.600 0.065 0.000 1.388 187 M HN 0.211 nan 8.290 nan 0.000 0.425 188 L N -1.075 120.170 121.223 0.036 0.000 2.291 188 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 188 L C 1.984 178.849 176.870 -0.008 0.000 1.120 188 L CA 0.825 55.678 54.840 0.022 0.000 0.799 188 L CB -0.606 41.462 42.059 0.014 0.000 0.925 188 L HN 0.307 nan 8.230 nan 0.000 0.446 189 A N -1.260 121.546 122.820 -0.024 0.000 2.267 189 A HA 0.238 4.558 4.320 -0.000 0.000 0.213 189 A C 1.835 179.364 177.584 -0.092 0.000 1.192 189 A CA 0.336 52.342 52.037 -0.052 0.000 0.851 189 A CB 0.120 19.089 19.000 -0.052 0.000 0.881 189 A HN 0.351 nan 8.150 nan 0.000 0.494 190 L N -3.311 117.851 121.223 -0.102 0.000 2.641 190 L HA 0.270 4.610 4.340 -0.000 0.000 0.207 190 L C -0.186 176.358 176.870 -0.543 0.000 1.049 190 L CA 0.360 55.022 54.840 -0.296 0.000 0.866 190 L CB 0.505 42.460 42.059 -0.174 0.000 1.264 190 L HN 0.328 nan 8.230 nan 0.000 0.483 191 Y N -0.671 119.613 120.300 -0.027 0.000 2.584 191 Y HA 0.308 4.858 4.550 -0.001 0.000 0.358 191 Y C -2.020 173.868 175.900 -0.019 0.000 1.028 191 Y CA -1.790 56.295 58.100 -0.026 0.000 1.148 191 Y CB 0.274 38.714 38.460 -0.034 0.000 1.126 191 Y HN -0.071 nan 8.280 nan 0.000 0.658 192 P HA -0.153 nan 4.420 nan 0.000 0.218 192 P C 1.057 178.389 177.300 0.053 0.000 1.148 192 P CA 1.608 64.734 63.100 0.043 0.000 0.822 192 P CB 0.490 32.196 31.700 0.010 0.000 0.784 193 D N -0.500 119.934 120.400 0.058 0.000 2.149 193 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 193 D C 1.710 178.038 176.300 0.046 0.000 0.990 193 D CA 1.075 55.104 54.000 0.048 0.000 0.839 193 D CB -0.360 40.470 40.800 0.050 0.000 0.948 193 D HN 0.257 nan 8.370 nan 0.000 0.460 194 L N 0.507 121.767 121.223 0.061 0.000 2.599 194 L HA 0.077 4.417 4.340 -0.000 0.000 0.230 194 L C 0.756 177.635 176.870 0.015 0.000 1.141 194 L CA -0.064 54.790 54.840 0.023 0.000 0.877 194 L CB 0.445 42.504 42.059 -0.000 0.000 1.009 194 L HN -0.152 nan 8.230 nan 0.000 0.447 195 V N -0.545 119.395 119.914 0.043 0.000 2.656 195 V HA 0.445 4.565 4.120 -0.000 0.000 0.307 195 V C -1.723 174.418 176.094 0.078 0.000 1.051 195 V CA -0.479 61.859 62.300 0.062 0.000 0.893 195 V CB 2.466 34.340 31.823 0.084 0.000 0.999 195 V HN 0.111 nan 8.190 nan 0.000 0.426 196 D N 5.468 125.934 120.400 0.111 0.000 2.378 196 D HA 0.280 4.920 4.640 -0.000 0.000 0.265 196 D C 0.901 177.273 176.300 0.120 0.000 1.229 196 D CA -0.494 53.565 54.000 0.098 0.000 0.914 196 D CB 1.019 41.867 40.800 0.080 0.000 1.140 196 D HN 0.364 nan 8.370 nan 0.000 0.516 197 L N 2.142 123.415 121.223 0.083 0.000 2.263 197 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 197 L C 1.565 178.445 176.870 0.016 0.000 1.111 197 L CA 1.499 56.359 54.840 0.034 0.000 0.773 197 L CB -0.496 41.568 42.059 0.008 0.000 0.906 197 L HN 0.605 nan 8.230 nan 0.000 0.439 198 E N -0.586 119.636 120.200 0.038 0.000 2.338 198 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 198 E C 1.859 178.489 176.600 0.050 0.000 1.007 198 E CA 0.396 56.816 56.400 0.033 0.000 0.849 198 E CB 0.099 29.819 29.700 0.033 0.000 0.774 198 E HN 0.508 nan 8.360 nan 0.000 0.506 199 R N 0.301 120.853 120.500 0.086 0.000 2.312 199 R HA 0.099 4.439 4.340 -0.000 0.000 0.205 199 R C 0.270 176.639 176.300 0.116 0.000 0.904 199 R CA -0.130 56.048 56.100 0.130 0.000 1.052 199 R CB 0.537 30.946 30.300 0.181 0.000 1.014 199 R HN -0.082 nan 8.270 nan 0.000 0.503 200 V N 2.706 122.627 119.914 0.012 0.000 2.486 200 V HA -0.067 4.053 4.120 -0.000 0.000 0.290 200 V C 0.434 176.489 176.094 -0.066 0.000 0.991 200 V CA 0.554 62.767 62.300 -0.144 0.000 1.142 200 V CB 0.683 32.325 31.823 -0.302 0.000 0.926 200 V HN -0.014 nan 8.190 nan 0.000 0.472 201 V N 5.845 125.729 119.914 -0.049 0.000 2.313 201 V HA 0.110 4.230 4.120 -0.000 0.000 0.252 201 V C 0.695 176.813 176.094 0.040 0.000 1.112 201 V CA -0.336 61.950 62.300 -0.024 0.000 0.984 201 V CB 0.588 32.339 31.823 -0.120 0.000 1.157 201 V HN 0.886 nan 8.190 nan 0.000 0.493 202 D N 5.266 125.659 120.400 -0.012 0.000 2.472 202 D HA 0.061 4.701 4.640 -0.000 0.000 0.237 202 D C -0.102 176.209 176.300 0.019 0.000 1.141 202 D CA 0.556 54.521 54.000 -0.058 0.000 0.875 202 D CB 0.467 41.228 40.800 -0.065 0.000 1.192 202 D HN 0.814 nan 8.370 nan 0.000 0.450 203 H N -0.094 118.947 119.070 -0.049 0.000 3.014 203 H HA 0.432 4.988 4.556 -0.001 0.000 0.337 203 H C -3.002 172.299 175.328 -0.044 0.000 1.320 203 H CA -1.721 54.300 56.048 -0.045 0.000 1.128 203 H CB 0.240 29.974 29.762 -0.047 0.000 1.862 203 H HN 0.109 nan 8.280 nan 0.000 0.536 204 P HA 0.209 nan 4.420 nan 0.000 0.271 204 P C -2.564 174.735 177.300 -0.003 0.000 1.218 204 P CA -1.076 62.007 63.100 -0.028 0.000 0.780 204 P CB -0.174 31.520 31.700 -0.009 0.000 0.901 205 P HA 0.022 nan 4.420 nan 0.000 0.264 205 P C -0.409 176.855 177.300 -0.060 0.000 1.183 205 P CA 0.412 63.478 63.100 -0.057 0.000 0.763 205 P CB 0.183 31.831 31.700 -0.087 0.000 0.807 206 A N 3.278 126.063 122.820 -0.058 0.000 2.498 206 A HA 0.376 4.695 4.320 -0.000 0.000 0.239 206 A C 0.344 177.668 177.584 -0.433 0.000 1.068 206 A CA 0.752 52.623 52.037 -0.277 0.000 0.766 206 A CB -0.277 18.575 19.000 -0.246 0.000 1.003 206 A HN 0.492 nan 8.150 nan 0.000 0.497 207 T N 1.638 115.792 114.554 -0.667 0.000 2.893 207 T HA 0.683 5.033 4.350 -0.000 0.000 0.293 207 T C -1.083 173.153 174.700 -0.774 0.000 1.027 207 T CA 0.038 61.828 62.100 -0.516 0.000 0.988 207 T CB 0.569 69.274 68.868 -0.272 0.000 1.043 207 T HN 0.421 nan 8.240 nan 0.000 0.461 208 F N 1.402 121.280 119.950 -0.119 0.000 2.613 208 F HA 0.568 5.093 4.527 -0.005 0.000 0.310 208 F C -2.161 173.506 175.800 -0.220 0.000 1.085 208 F CA -2.148 55.749 58.000 -0.172 0.000 0.945 208 F CB 0.914 39.808 39.000 -0.176 0.000 1.298 208 F HN 0.348 nan 8.300 nan 0.000 0.455 209 P HA 0.229 nan 4.420 nan 0.000 0.273 209 P C -2.382 174.734 177.300 -0.306 0.000 1.250 209 P CA -1.205 61.703 63.100 -0.320 0.000 0.793 209 P CB 0.041 31.292 31.700 -0.748 0.000 1.011 210 P HA 0.033 nan 4.420 nan 0.000 0.279 210 P C -0.949 176.401 177.300 0.084 0.000 1.451 210 P CA 0.609 63.708 63.100 -0.002 0.000 0.783 210 P CB -0.715 31.032 31.700 0.079 0.000 1.490 211 Y N -4.093 116.218 120.300 0.020 0.000 2.744 211 Y HA 0.695 5.244 4.550 -0.003 0.000 0.330 211 Y C -1.021 174.864 175.900 -0.025 0.000 1.263 211 Y CA -1.620 56.486 58.100 0.010 0.000 1.065 211 Y CB 0.668 39.138 38.460 0.017 0.000 1.306 211 Y HN -0.350 nan 8.280 nan 0.000 0.459 212 D N 0.320 120.875 120.400 0.258 0.000 2.419 212 D HA 0.649 5.289 4.640 -0.000 0.000 0.234 212 D C -1.415 174.933 176.300 0.080 0.000 1.014 212 D CA -0.403 53.621 54.000 0.042 0.000 0.919 212 D CB 3.106 43.902 40.800 -0.007 0.000 1.366 212 D HN 0.439 nan 8.370 nan 0.000 0.490 213 V N 1.936 121.733 119.914 -0.195 0.000 2.656 213 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 213 V C -0.988 174.826 176.094 -0.465 0.000 1.051 213 V CA -0.650 61.570 62.300 -0.134 0.000 0.893 213 V CB 1.713 33.532 31.823 -0.008 0.000 0.999 213 V HN 0.400 nan 8.190 nan 0.000 0.426 214 F N 2.541 122.515 119.950 0.041 0.000 2.569 214 F HA 0.665 5.191 4.527 -0.001 0.000 0.312 214 F C -1.978 173.833 175.800 0.017 0.000 1.109 214 F CA -1.900 56.117 58.000 0.027 0.000 0.919 214 F CB 1.395 40.417 39.000 0.036 0.000 1.211 214 F HN 0.354 nan 8.300 nan 0.000 0.446 215 P HA 0.117 nan 4.420 nan 0.000 0.266 215 P C -0.617 176.686 177.300 0.005 0.000 1.195 215 P CA -0.370 62.818 63.100 0.148 0.000 0.768 215 P CB 0.672 32.418 31.700 0.077 0.000 0.838 216 V N 2.467 122.362 119.914 -0.031 0.000 2.644 216 V HA -0.069 4.051 4.120 -0.000 0.000 0.305 216 V C 0.136 176.090 176.094 -0.234 0.000 1.053 216 V CA 0.273 62.456 62.300 -0.195 0.000 1.186 216 V CB 0.051 31.809 31.823 -0.108 0.000 0.895 216 V HN 0.563 nan 8.190 nan 0.000 0.490 217 D N 8.191 128.456 120.400 -0.225 0.000 2.347 217 D HA 0.373 5.012 4.640 -0.000 0.000 0.235 217 D C -1.665 174.471 176.300 -0.273 0.000 1.149 217 D CA -2.238 51.645 54.000 -0.195 0.000 0.850 217 D CB 1.894 42.632 40.800 -0.103 0.000 1.061 217 D HN 0.357 nan 8.370 nan 0.000 0.487 218 P HA -0.088 nan 4.420 nan 0.000 0.219 218 P C 0.927 178.151 177.300 -0.126 0.000 1.146 218 P CA 1.021 63.865 63.100 -0.426 0.000 0.808 218 P CB 0.220 31.710 31.700 -0.349 0.000 0.779 219 A N 0.027 122.792 122.820 -0.091 0.000 2.067 219 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 219 A C 1.981 179.560 177.584 -0.008 0.000 1.158 219 A CA 1.064 53.079 52.037 -0.036 0.000 0.661 219 A CB -0.840 18.139 19.000 -0.035 0.000 0.801 219 A HN 0.169 nan 8.150 nan 0.000 0.452 220 R N -0.568 119.936 120.500 0.006 0.000 2.310 220 R HA 0.074 4.414 4.340 -0.000 0.000 0.202 220 R C -0.331 176.070 176.300 0.168 0.000 0.933 220 R CA 0.410 56.553 56.100 0.072 0.000 1.054 220 R CB -0.082 30.278 30.300 0.100 0.000 0.985 220 R HN 0.282 nan 8.270 nan 0.000 0.489 221 T N 2.483 117.133 114.554 0.160 0.000 2.824 221 T HA 0.303 4.653 4.350 -0.000 0.000 0.280 221 T C -2.490 172.285 174.700 0.124 0.000 0.995 221 T CA -1.686 60.557 62.100 0.238 0.000 1.009 221 T CB 2.084 71.204 68.868 0.421 0.000 0.955 221 T HN -0.160 nan 8.240 nan 0.000 0.452 222 P HA 0.128 nan 4.420 nan 0.000 0.264 222 P C 0.554 177.845 177.300 -0.016 0.000 1.183 222 P CA -0.072 62.936 63.100 -0.153 0.000 0.763 222 P CB 0.376 31.745 31.700 -0.551 0.000 0.807 223 A N 6.330 129.139 122.820 -0.018 0.000 1.903 223 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 223 A C -0.340 177.342 177.584 0.164 0.000 1.191 223 A CA 1.972 54.066 52.037 0.094 0.000 0.638 223 A CB -2.495 16.536 19.000 0.053 0.000 0.823 223 A HN 0.521 nan 8.150 nan 0.000 0.451 224 P HA 0.076 nan 4.420 nan 0.000 0.220 224 P C 1.108 178.408 177.300 0.000 0.000 1.148 224 P CA 1.772 64.775 63.100 -0.161 0.000 0.803 224 P CB -0.062 31.433 31.700 -0.342 0.000 0.782 225 G N -2.301 106.473 108.800 -0.043 0.000 2.238 225 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 225 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 225 G C 0.443 175.262 174.900 -0.135 0.000 0.996 225 G CA 0.184 45.070 45.100 -0.357 0.000 0.632 225 G HN 0.506 nan 8.290 nan 0.000 0.503 226 T N -0.278 114.264 114.554 -0.021 0.000 2.882 226 T HA 0.686 5.036 4.350 -0.000 0.000 0.287 226 T C 1.442 176.262 174.700 0.201 0.000 1.014 226 T CA -0.078 62.092 62.100 0.118 0.000 1.049 226 T CB 1.806 70.815 68.868 0.235 0.000 1.001 226 T HN 0.241 nan 8.240 nan 0.000 0.525 227 L N 0.577 121.952 121.223 0.254 0.000 2.590 227 L HA 0.264 4.604 4.340 -0.000 0.000 0.227 227 L C 0.898 177.920 176.870 0.252 0.000 1.099 227 L CA -0.150 54.839 54.840 0.248 0.000 0.872 227 L CB 0.132 42.309 42.059 0.197 0.000 1.088 227 L HN 0.945 nan 8.230 nan 0.000 0.479 228 S N -2.316 113.505 115.700 0.201 0.000 2.547 228 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 228 S C -0.592 173.898 174.600 -0.184 0.000 1.150 228 S CA -0.688 57.489 58.200 -0.037 0.000 0.850 228 S CB 1.879 65.088 63.200 0.015 0.000 1.118 228 S HN -0.046 nan 8.310 nan 0.000 0.461 229 S N 0.586 116.047 115.700 -0.398 0.000 2.576 229 S HA 0.557 5.026 4.470 -0.000 0.000 0.276 229 S C 0.798 175.317 174.600 -0.135 0.000 1.339 229 S CA 0.023 58.034 58.200 -0.316 0.000 1.039 229 S CB 0.526 63.536 63.200 -0.316 0.000 0.902 229 S HN 1.655 nan 8.310 nan 0.000 0.516 230 A N 3.678 126.404 122.820 -0.157 0.000 2.594 230 A HA 0.280 4.600 4.320 -0.000 0.000 0.287 230 A C 1.459 178.960 177.584 -0.139 0.000 1.227 230 A CA -0.017 51.952 52.037 -0.113 0.000 0.952 230 A CB -0.237 18.700 19.000 -0.105 0.000 1.161 230 A HN 0.956 nan 8.150 nan 0.000 0.524 231 K N -0.033 120.286 120.400 -0.135 0.000 2.148 231 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 231 K C 1.310 177.868 176.600 -0.071 0.000 1.050 231 K CA 2.054 58.279 56.287 -0.104 0.000 0.942 231 K CB -0.749 31.697 32.500 -0.091 0.000 0.724 231 K HN 0.276 nan 8.250 nan 0.000 0.446 232 T N -1.546 112.970 114.554 -0.064 0.000 3.252 232 T HA 0.328 4.678 4.350 -0.000 0.000 0.250 232 T C 0.606 175.269 174.700 -0.062 0.000 1.123 232 T CA -0.224 61.843 62.100 -0.056 0.000 1.006 232 T CB -0.110 68.726 68.868 -0.053 0.000 0.992 232 T HN 0.336 nan 8.240 nan 0.000 0.547 233 A N 1.791 124.579 122.820 -0.054 0.000 2.409 233 A HA 0.606 4.926 4.320 -0.000 0.000 0.262 233 A C 0.604 178.167 177.584 -0.036 0.000 1.113 233 A CA -0.419 51.593 52.037 -0.042 0.000 0.790 233 A CB 0.185 19.181 19.000 -0.007 0.000 1.046 233 A HN 0.777 nan 8.150 nan 0.000 0.496 234 S N 1.768 117.443 115.700 -0.042 0.000 2.569 234 S HA 0.495 4.965 4.470 -0.000 0.000 0.280 234 S C 0.732 175.312 174.600 -0.034 0.000 1.111 234 S CA -0.581 57.599 58.200 -0.033 0.000 0.887 234 S CB 1.505 64.683 63.200 -0.037 0.000 1.095 234 S HN 0.831 nan 8.310 nan 0.000 0.476 235 R N 0.587 121.072 120.500 -0.026 0.000 2.120 235 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 235 R C 1.149 177.429 176.300 -0.034 0.000 1.123 235 R CA 1.969 58.052 56.100 -0.028 0.000 0.975 235 R CB -0.427 29.859 30.300 -0.023 0.000 0.866 235 R HN 0.795 nan 8.270 nan 0.000 0.446 236 E N 0.709 120.890 120.200 -0.032 0.000 2.051 236 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 236 E C 1.888 178.466 176.600 -0.035 0.000 0.991 236 E CA 1.607 57.990 56.400 -0.030 0.000 0.799 236 E CB 0.007 29.692 29.700 -0.025 0.000 0.748 236 E HN 0.338 nan 8.360 nan 0.000 0.449 237 K N -0.247 120.125 120.400 -0.047 0.000 2.057 237 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 237 K C 2.257 178.814 176.600 -0.071 0.000 1.049 237 K CA 1.226 57.476 56.287 -0.061 0.000 0.931 237 K CB -0.492 31.954 32.500 -0.090 0.000 0.714 237 K HN 0.245 nan 8.250 nan 0.000 0.440 238 G N 1.798 110.552 108.800 -0.077 0.000 2.469 238 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 238 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 238 G C 1.298 176.157 174.900 -0.067 0.000 1.150 238 G CA 0.789 45.834 45.100 -0.091 0.000 0.763 238 G HN 0.225 nan 8.290 nan 0.000 0.561 239 E N 0.001 120.173 120.200 -0.046 0.000 2.110 239 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 239 E C 2.485 179.075 176.600 -0.017 0.000 0.988 239 E CA 0.643 57.023 56.400 -0.033 0.000 0.804 239 E CB -0.366 29.317 29.700 -0.028 0.000 0.745 239 E HN 0.426 nan 8.360 nan 0.000 0.458 240 L N 1.057 122.273 121.223 -0.011 0.000 2.027 240 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 240 L C 2.205 179.098 176.870 0.038 0.000 1.074 240 L CA 1.324 56.172 54.840 0.015 0.000 0.745 240 L CB -0.502 41.568 42.059 0.018 0.000 0.898 240 L HN 0.008 nan 8.230 nan 0.000 0.433 241 I N -0.972 119.612 120.570 0.022 0.000 2.163 241 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 241 I C 2.407 178.566 176.117 0.069 0.000 1.085 241 I CA 1.303 62.639 61.300 0.060 0.000 1.347 241 I CB -0.472 37.461 38.000 -0.110 0.000 1.044 241 I HN 0.338 nan 8.210 nan 0.000 0.408 242 L N 0.723 121.949 121.223 0.006 0.000 2.012 242 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 242 L C 2.473 179.352 176.870 0.015 0.000 1.073 242 L CA 1.998 56.837 54.840 -0.002 0.000 0.748 242 L CB -0.792 41.247 42.059 -0.033 0.000 0.891 242 L HN 0.163 nan 8.230 nan 0.000 0.431 243 E N -0.602 119.610 120.200 0.019 0.000 2.072 243 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 243 E C 2.299 178.928 176.600 0.049 0.000 0.985 243 E CA 1.456 57.870 56.400 0.023 0.000 0.801 243 E CB -0.416 29.296 29.700 0.020 0.000 0.750 243 E HN 0.398 nan 8.360 nan 0.000 0.452 244 V N 0.440 120.404 119.914 0.082 0.000 2.287 244 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 244 V C 2.617 178.796 176.094 0.143 0.000 1.053 244 V CA 1.840 64.215 62.300 0.125 0.000 1.027 244 V CB -0.611 31.312 31.823 0.168 0.000 0.646 244 V HN 0.320 nan 8.190 nan 0.000 0.447 245 C N -0.787 118.599 119.300 0.143 0.000 2.462 245 C HA -0.093 4.367 4.460 -0.000 0.000 0.278 245 C C 2.752 177.714 174.990 -0.047 0.000 1.253 245 C CA 0.892 59.971 59.018 0.101 0.000 1.713 245 C CB -0.791 27.047 27.740 0.164 0.000 2.049 245 C HN 0.438 nan 8.230 nan 0.000 0.477 246 V N 0.714 120.609 119.914 -0.032 0.000 2.332 246 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 246 V C 2.513 178.573 176.094 -0.056 0.000 1.055 246 V CA 2.256 64.516 62.300 -0.066 0.000 1.038 246 V CB -0.790 31.006 31.823 -0.045 0.000 0.651 246 V HN 0.524 nan 8.190 nan 0.000 0.450 247 Q N 0.770 120.564 119.800 -0.011 0.000 2.049 247 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 247 Q C 2.233 178.249 176.000 0.027 0.000 0.971 247 Q CA 2.104 57.914 55.803 0.011 0.000 0.833 247 Q CB -1.052 27.708 28.738 0.036 0.000 0.896 247 Q HN 0.519 nan 8.270 nan 0.000 0.434 248 G N 0.569 109.410 108.800 0.069 0.000 2.446 248 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 248 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 248 G C 1.479 176.407 174.900 0.048 0.000 1.168 248 G CA 1.065 46.283 45.100 0.196 0.000 0.771 248 G HN 0.417 nan 8.290 nan 0.000 0.551 249 I N 1.356 121.693 120.570 -0.389 0.000 2.252 249 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 249 I C 3.293 179.309 176.117 -0.167 0.000 1.102 249 I CA 0.875 61.840 61.300 -0.560 0.000 1.385 249 I CB -0.228 37.383 38.000 -0.649 0.000 1.064 249 I HN 0.239 nan 8.210 nan 0.000 0.414 250 A N 0.681 123.439 122.820 -0.102 0.000 1.883 250 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 250 A C 1.975 179.563 177.584 0.008 0.000 1.186 250 A CA 2.168 54.184 52.037 -0.035 0.000 0.624 250 A CB -0.598 18.385 19.000 -0.028 0.000 0.822 250 A HN 0.359 nan 8.150 nan 0.000 0.444 251 D N -0.039 120.377 120.400 0.028 0.000 2.144 251 D HA -0.007 4.633 4.640 -0.000 0.000 0.200 251 D C 2.262 178.599 176.300 0.063 0.000 0.978 251 D CA 1.383 55.412 54.000 0.049 0.000 0.833 251 D CB -0.480 40.358 40.800 0.064 0.000 0.961 251 D HN 0.424 nan 8.370 nan 0.000 0.470 252 A N 1.188 124.071 122.820 0.104 0.000 1.883 252 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 252 A C 2.368 179.978 177.584 0.043 0.000 1.186 252 A CA 1.031 53.139 52.037 0.118 0.000 0.624 252 A CB -0.825 18.345 19.000 0.283 0.000 0.822 252 A HN 0.204 nan 8.150 nan 0.000 0.444 253 I N -0.233 120.367 120.570 0.050 0.000 2.361 253 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 253 I C 2.598 178.773 176.117 0.096 0.000 1.133 253 I CA 1.031 62.387 61.300 0.093 0.000 1.413 253 I CB -0.621 37.465 38.000 0.143 0.000 1.073 253 I HN 0.407 nan 8.210 nan 0.000 0.424 254 G N -0.040 108.798 108.800 0.062 0.000 2.408 254 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 254 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 254 G C 1.623 176.539 174.900 0.028 0.000 1.150 254 G CA 0.229 45.362 45.100 0.055 0.000 0.776 254 G HN 0.271 nan 8.290 nan 0.000 0.542 255 Q N 0.182 119.983 119.800 0.001 0.000 2.016 255 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 255 Q C 2.528 178.480 176.000 -0.080 0.000 0.978 255 Q CA 1.057 56.844 55.803 -0.026 0.000 0.833 255 Q CB -0.222 28.502 28.738 -0.022 0.000 0.895 255 Q HN 0.399 nan 8.270 nan 0.000 0.427 256 E N -0.458 119.636 120.200 -0.177 0.000 2.158 256 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 256 E C 0.251 176.569 176.600 -0.470 0.000 0.982 256 E CA 0.522 56.680 56.400 -0.404 0.000 0.823 256 E CB 0.097 29.399 29.700 -0.663 0.000 0.766 256 E HN 0.270 nan 8.360 nan 0.000 0.468 257 F N 1.246 121.194 119.950 -0.003 0.000 2.471 257 F HA 0.301 4.829 4.527 0.001 0.000 0.318 257 F C -2.222 173.569 175.800 -0.016 0.000 1.308 257 F CA -2.423 55.567 58.000 -0.016 0.000 1.162 257 F CB 1.245 40.229 39.000 -0.026 0.000 1.383 257 F HN -0.274 nan 8.300 nan 0.000 0.552 258 P HA 0.109 nan 4.420 nan 0.000 0.267 258 P C -2.383 174.957 177.300 0.066 0.000 1.209 258 P CA -0.906 62.237 63.100 0.073 0.000 0.763 258 P CB 0.163 31.888 31.700 0.041 0.000 0.816 259 P HA 0.012 nan 4.420 nan 0.000 0.264 259 P C -1.127 176.183 177.300 0.016 0.000 1.183 259 P CA 0.478 63.592 63.100 0.023 0.000 0.763 259 P CB 0.555 32.262 31.700 0.013 0.000 0.807 260 T N 0.000 114.558 114.554 0.007 0.000 3.816 260 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 260 T CA 0.000 62.102 62.100 0.004 0.000 1.349 260 T CB 0.000 68.868 68.868 0.001 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658