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 1swv_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIEAVIFAWA GTTVDYGCFA PLEVFMEIFH KRGVAITAEE ARKPMGLLKI DATA SEQUENCE DHVRALTEMP RIASEWNRVF RQLPTEADIQ EMYEEFEEIL FAILPRYASP DATA SEQUENCE INGVKEVIAS LRERGIKIGS TTGYTREMMD IVAKEAALQG YKPDFLVTPD DATA SEQUENCE DVPAGRPYPW MCYKNAMELG VYPMNHMIKV GDTVSDMKEG RNAGMWTVGV DATA SEQUENCE ILGSSELGLT EEEVENMDSV ELREKIEVVR NRFVENGAHF TIETMQELES DATA SEQUENCE VMEHIEK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.415 176.600 -0.308 0.000 0.988 5 K CA 0.000 56.108 56.287 -0.298 0.000 0.838 5 K CB 0.000 32.328 32.500 -0.287 0.000 1.064 6 I N 3.599 124.067 120.570 -0.169 0.000 2.379 6 I HA 0.118 4.734 4.170 0.744 0.000 0.290 6 I C 0.797 176.882 176.117 -0.053 0.000 1.063 6 I CA 0.272 61.525 61.300 -0.079 0.000 1.351 6 I CB 0.854 38.808 38.000 -0.076 0.000 1.410 6 I HN 0.747 nan 8.210 nan 0.000 0.505 7 E N 4.211 124.408 120.200 -0.005 0.000 2.415 7 E HA 0.338 5.134 4.350 0.744 0.000 0.197 7 E C 0.284 176.909 176.600 0.041 0.000 1.007 7 E CA 0.106 56.514 56.400 0.012 0.000 0.890 7 E CB 0.777 30.495 29.700 0.030 0.000 0.891 7 E HN 0.735 nan 8.360 nan 0.000 0.496 8 A N 0.557 123.411 122.820 0.058 0.000 2.594 8 A HA 0.577 5.343 4.320 0.744 0.000 0.295 8 A C -1.282 176.327 177.584 0.042 0.000 1.071 8 A CA -0.599 51.479 52.037 0.068 0.000 0.685 8 A CB 1.748 20.803 19.000 0.090 0.000 1.285 8 A HN -0.030 nan 8.150 nan 0.000 0.405 9 V N 2.633 122.560 119.914 0.021 0.000 2.540 9 V HA 0.459 5.025 4.120 0.744 0.000 0.302 9 V C -0.804 175.213 176.094 -0.128 0.000 1.035 9 V CA -0.528 61.692 62.300 -0.134 0.000 0.873 9 V CB 1.615 33.261 31.823 -0.295 0.000 0.992 9 V HN 0.686 nan 8.190 nan 0.000 0.428 10 I N 4.935 125.408 120.570 -0.161 0.000 2.328 10 I HA 0.449 5.065 4.170 0.744 0.000 0.287 10 I C -0.435 175.605 176.117 -0.129 0.000 1.012 10 I CA -0.313 60.976 61.300 -0.018 0.000 1.195 10 I CB 0.818 38.858 38.000 0.067 0.000 1.350 10 I HN 0.394 nan 8.210 nan 0.000 0.464 11 F N 3.988 123.971 119.950 0.054 0.000 2.399 11 F HA 0.643 5.616 4.527 0.743 0.000 0.334 11 F C 0.991 176.803 175.800 0.020 0.000 1.097 11 F CA -0.446 57.551 58.000 -0.005 0.000 1.076 11 F CB 1.343 40.290 39.000 -0.088 0.000 1.162 11 F HN 0.523 nan 8.300 nan 0.000 0.495 12 A N 2.502 125.452 122.820 0.218 0.000 2.280 12 A HA 0.352 5.119 4.320 0.744 0.000 0.268 12 A C -0.193 177.524 177.584 0.222 0.000 1.111 12 A CA -0.251 51.917 52.037 0.219 0.000 0.814 12 A CB 0.377 19.456 19.000 0.132 0.000 1.093 12 A HN 0.963 nan 8.150 nan 0.000 0.498 13 W N -0.309 121.068 121.300 0.129 0.000 3.695 13 W HA 0.457 5.563 4.660 0.744 0.000 0.238 13 W C 1.483 178.063 176.519 0.102 0.000 1.486 13 W CA 1.094 58.525 57.345 0.142 0.000 2.366 13 W CB -0.771 28.815 29.460 0.210 0.000 1.392 13 W HN 0.756 nan 8.180 nan 0.000 0.556 14 A N 0.894 123.947 122.820 0.388 0.000 2.567 14 A HA 0.369 5.135 4.320 0.744 0.000 0.240 14 A C 1.256 178.917 177.584 0.129 0.000 1.053 14 A CA 1.215 53.396 52.037 0.240 0.000 0.755 14 A CB -0.958 18.107 19.000 0.109 0.000 0.978 14 A HN 1.353 nan 8.150 nan 0.000 0.507 15 G N 1.780 110.640 108.800 0.101 0.000 2.189 15 G HA2 -0.278 4.128 3.960 0.744 0.000 0.267 15 G HA3 -0.278 4.128 3.960 0.744 0.000 0.267 15 G C 0.728 175.631 174.900 0.006 0.000 0.975 15 G CA 1.402 46.519 45.100 0.027 0.000 0.644 15 G HN 1.245 nan 8.290 nan 0.000 0.537 16 T N -1.572 112.998 114.554 0.027 0.000 3.250 16 T HA 0.177 4.974 4.350 0.744 0.000 0.265 16 T C 2.314 176.966 174.700 -0.079 0.000 0.973 16 T CA 1.997 64.101 62.100 0.006 0.000 1.040 16 T CB -0.023 68.884 68.868 0.065 0.000 1.167 16 T HN 0.771 nan 8.240 nan 0.000 0.471 17 T N 0.201 114.657 114.554 -0.163 0.000 2.999 17 T HA 0.450 5.247 4.350 0.744 0.000 0.247 17 T C 0.585 175.109 174.700 -0.294 0.000 1.012 17 T CA 0.275 62.110 62.100 -0.442 0.000 1.048 17 T CB -0.166 68.122 68.868 -0.967 0.000 1.020 17 T HN 0.341 nan 8.240 nan 0.000 0.478 18 V N -1.598 118.295 119.914 -0.036 0.000 3.102 18 V HA 0.736 5.303 4.120 0.744 0.000 0.312 18 V C -1.305 174.911 176.094 0.204 0.000 1.135 18 V CA -0.914 61.458 62.300 0.120 0.000 1.022 18 V CB 1.422 33.416 31.823 0.285 0.000 1.056 18 V HN 0.275 nan 8.190 nan 0.000 0.436 19 D N 0.773 121.328 120.400 0.259 0.000 3.620 19 D HA -0.249 4.838 4.640 0.744 0.000 0.237 19 D C -0.853 175.637 176.300 0.317 0.000 1.111 19 D CA 0.719 54.922 54.000 0.338 0.000 1.070 19 D CB -0.956 40.060 40.800 0.361 0.000 0.891 19 D HN 1.024 nan 8.370 nan 0.000 0.412 20 Y N 2.107 122.538 120.300 0.217 0.000 2.677 20 Y HA 0.326 5.322 4.550 0.743 0.000 0.335 20 Y C 1.798 177.881 175.900 0.304 0.000 1.162 20 Y CA 1.842 60.063 58.100 0.202 0.000 1.483 20 Y CB 0.147 38.705 38.460 0.163 0.000 1.209 20 Y HN 0.601 nan 8.280 nan 0.000 0.528 21 G N 3.193 112.083 108.800 0.151 0.000 2.176 21 G HA2 -0.339 4.067 3.960 0.744 0.000 0.253 21 G HA3 -0.339 4.067 3.960 0.744 0.000 0.253 21 G C 0.618 175.393 174.900 -0.208 0.000 0.979 21 G CA -0.111 45.054 45.100 0.108 0.000 0.641 21 G HN 1.648 nan 8.290 nan 0.000 0.530 22 C N -1.159 118.136 119.300 -0.009 0.000 3.727 22 C HA -0.232 4.675 4.460 0.744 0.000 0.293 22 C C 1.658 176.536 174.990 -0.188 0.000 1.339 22 C CA 1.105 60.097 59.018 -0.043 0.000 2.150 22 C CB -2.473 25.228 27.740 -0.066 0.000 1.383 22 C HN 0.730 nan 8.230 nan 0.000 0.614 23 F N 1.324 121.316 119.950 0.068 0.000 2.473 23 F HA 0.173 5.144 4.527 0.740 0.000 0.294 23 F C 2.285 177.894 175.800 -0.319 0.000 1.103 23 F CA 1.255 59.246 58.000 -0.015 0.000 1.442 23 F CB -0.489 38.590 39.000 0.133 0.000 1.097 23 F HN 0.581 nan 8.300 nan 0.000 0.547 24 A N 1.452 123.939 122.820 -0.555 0.000 1.884 24 A HA -0.215 4.551 4.320 0.744 0.000 0.219 24 A C -0.172 177.177 177.584 -0.392 0.000 1.197 24 A CA 2.231 53.698 52.037 -0.950 0.000 0.637 24 A CB -2.124 16.514 19.000 -0.604 0.000 0.827 24 A HN 0.245 nan 8.150 nan 0.000 0.450 25 P HA 0.049 nan 4.420 nan 0.000 0.245 25 P C 1.462 178.788 177.300 0.044 0.000 1.203 25 P CA 0.440 63.479 63.100 -0.102 0.000 0.792 25 P CB 0.052 31.814 31.700 0.104 0.000 0.997 26 L N 1.333 122.613 121.223 0.095 0.000 1.955 26 L HA -0.124 4.663 4.340 0.744 0.000 0.213 26 L C 2.276 179.269 176.870 0.204 0.000 1.072 26 L CA 2.167 57.124 54.840 0.194 0.000 0.755 26 L CB -1.285 40.837 42.059 0.105 0.000 0.888 26 L HN -0.213 nan 8.230 nan 0.000 0.432 27 E N -0.503 119.776 120.200 0.133 0.000 2.265 27 E HA -0.128 4.669 4.350 0.744 0.000 0.196 27 E C 2.247 178.897 176.600 0.082 0.000 0.996 27 E CA 1.277 57.747 56.400 0.116 0.000 0.832 27 E CB -0.329 29.427 29.700 0.093 0.000 0.756 27 E HN 0.484 nan 8.360 nan 0.000 0.491 28 V N 0.517 120.418 119.914 -0.021 0.000 2.358 28 V HA -0.204 4.363 4.120 0.744 0.000 0.246 28 V C 2.035 178.187 176.094 0.098 0.000 1.047 28 V CA 1.325 63.553 62.300 -0.120 0.000 1.035 28 V CB -0.620 30.885 31.823 -0.531 0.000 0.658 28 V HN 0.091 nan 8.190 nan 0.000 0.452 29 F N -0.187 119.942 119.950 0.298 0.000 2.134 29 F HA -0.117 4.838 4.527 0.713 0.000 0.299 29 F C 2.426 178.453 175.800 0.377 0.000 1.097 29 F CA 1.494 59.705 58.000 0.352 0.000 1.264 29 F CB -0.616 38.522 39.000 0.230 0.000 1.001 29 F HN 0.071 nan 8.300 nan 0.000 0.479 30 M N -0.771 119.097 119.600 0.446 0.000 2.200 30 M HA -0.158 4.768 4.480 0.744 0.000 0.265 30 M C 2.169 178.672 176.300 0.337 0.000 1.066 30 M CA 1.573 57.087 55.300 0.356 0.000 1.127 30 M CB -0.536 32.196 32.600 0.221 0.000 1.379 30 M HN 0.030 nan 8.290 nan 0.000 0.420 31 E N 1.889 122.240 120.200 0.251 0.000 2.058 31 E HA -0.204 4.593 4.350 0.744 0.000 0.194 31 E C 1.684 178.430 176.600 0.243 0.000 0.997 31 E CA 1.838 58.368 56.400 0.216 0.000 0.801 31 E CB -0.588 29.184 29.700 0.120 0.000 0.746 31 E HN 0.672 nan 8.360 nan 0.000 0.450 32 I N -2.364 118.339 120.570 0.222 0.000 2.394 32 I HA -0.116 4.501 4.170 0.744 0.000 0.251 32 I C 1.821 177.990 176.117 0.087 0.000 1.136 32 I CA 1.212 62.587 61.300 0.125 0.000 1.425 32 I CB -0.469 37.577 38.000 0.077 0.000 1.079 32 I HN -0.041 nan 8.210 nan 0.000 0.425 33 F N 0.882 121.013 119.950 0.301 0.000 2.387 33 F HA -0.025 4.669 4.527 0.278 0.000 0.294 33 F C 2.659 178.614 175.800 0.258 0.000 1.093 33 F CA 1.245 59.440 58.000 0.324 0.000 1.420 33 F CB -0.527 38.671 39.000 0.331 0.000 1.086 33 F HN 0.159 nan 8.300 nan 0.000 0.531 34 H N 1.135 120.389 119.070 0.306 0.000 2.387 34 H HA -0.156 4.804 4.556 0.673 0.000 0.299 34 H C 1.870 177.270 175.328 0.120 0.000 1.099 34 H CA 1.641 57.802 56.048 0.187 0.000 1.315 34 H CB 0.140 29.992 29.762 0.150 0.000 1.380 34 H HN 0.236 nan 8.280 nan 0.000 0.513 35 K N 0.110 120.508 120.400 -0.003 0.000 2.057 35 K HA -0.095 4.672 4.320 0.744 0.000 0.207 35 K C 2.096 178.652 176.600 -0.074 0.000 1.049 35 K CA 0.947 57.178 56.287 -0.095 0.000 0.931 35 K CB 0.097 32.597 32.500 -0.001 0.000 0.714 35 K HN 0.249 nan 8.250 nan 0.000 0.440 36 R N -0.248 120.249 120.500 -0.005 0.000 2.339 36 R HA 0.017 4.803 4.340 0.744 0.000 0.199 36 R C 1.414 177.639 176.300 -0.126 0.000 1.018 36 R CA 0.958 57.053 56.100 -0.009 0.000 1.036 36 R CB -0.355 29.822 30.300 -0.205 0.000 0.899 36 R HN 0.533 nan 8.270 nan 0.000 0.473 37 G N -0.112 108.631 108.800 -0.095 0.000 2.217 37 G HA2 -0.267 4.139 3.960 0.744 0.000 0.246 37 G HA3 -0.267 4.139 3.960 0.744 0.000 0.246 37 G C 0.145 175.055 174.900 0.017 0.000 0.990 37 G CA 0.097 45.136 45.100 -0.102 0.000 0.627 37 G HN 0.184 nan 8.290 nan 0.000 0.522 38 V N 2.171 122.156 119.914 0.118 0.000 2.299 38 V HA 0.644 5.211 4.120 0.744 0.000 0.255 38 V C 0.921 177.188 176.094 0.287 0.000 1.100 38 V CA -0.017 62.425 62.300 0.238 0.000 0.938 38 V CB 0.524 32.615 31.823 0.447 0.000 1.139 38 V HN 1.025 nan 8.190 nan 0.000 0.490 39 A N 7.046 129.994 122.820 0.214 0.000 2.354 39 A HA 0.730 5.497 4.320 0.744 0.000 0.281 39 A C 0.010 177.673 177.584 0.131 0.000 1.174 39 A CA -0.402 51.767 52.037 0.220 0.000 0.828 39 A CB 0.150 19.273 19.000 0.204 0.000 1.099 39 A HN 0.898 nan 8.150 nan 0.000 0.516 40 I N 0.498 121.134 120.570 0.111 0.000 2.793 40 I HA 0.771 5.387 4.170 0.744 0.000 0.313 40 I C 0.505 176.645 176.117 0.039 0.000 0.998 40 I CA -0.591 60.719 61.300 0.016 0.000 1.140 40 I CB 1.865 39.803 38.000 -0.104 0.000 1.327 40 I HN 0.580 nan 8.210 nan 0.000 0.491 41 T N 0.658 115.218 114.554 0.010 0.000 2.902 41 T HA 0.551 5.348 4.350 0.744 0.000 0.280 41 T C 1.023 175.741 174.700 0.030 0.000 0.992 41 T CA -0.200 61.913 62.100 0.022 0.000 1.015 41 T CB 1.626 70.499 68.868 0.007 0.000 1.044 41 T HN 0.830 nan 8.240 nan 0.000 0.520 42 A N 0.572 123.418 122.820 0.043 0.000 1.969 42 A HA 0.001 4.768 4.320 0.744 0.000 0.218 42 A C 2.092 179.688 177.584 0.020 0.000 1.169 42 A CA 1.397 53.467 52.037 0.054 0.000 0.635 42 A CB -0.943 18.100 19.000 0.072 0.000 0.810 42 A HN 0.895 nan 8.150 nan 0.000 0.445 43 E N 0.324 120.525 120.200 0.000 0.000 2.106 43 E HA -0.120 4.676 4.350 0.744 0.000 0.192 43 E C 1.889 178.460 176.600 -0.048 0.000 0.984 43 E CA 1.455 57.840 56.400 -0.025 0.000 0.806 43 E CB -0.238 29.446 29.700 -0.027 0.000 0.750 43 E HN 0.766 nan 8.360 nan 0.000 0.458 44 E N 0.436 120.605 120.200 -0.051 0.000 2.072 44 E HA -0.090 4.706 4.350 0.744 0.000 0.190 44 E C 2.079 178.619 176.600 -0.101 0.000 0.982 44 E CA 0.864 57.211 56.400 -0.089 0.000 0.803 44 E CB -0.175 29.465 29.700 -0.100 0.000 0.755 44 E HN 0.260 nan 8.360 nan 0.000 0.453 45 A N 1.544 124.336 122.820 -0.046 0.000 1.978 45 A HA -0.195 4.572 4.320 0.744 0.000 0.220 45 A C 2.025 179.616 177.584 0.012 0.000 1.170 45 A CA 1.275 53.309 52.037 -0.005 0.000 0.636 45 A CB -0.345 18.720 19.000 0.109 0.000 0.810 45 A HN 0.074 nan 8.150 nan 0.000 0.448 46 R N -0.978 119.513 120.500 -0.014 0.000 2.240 46 R HA 0.008 4.794 4.340 0.744 0.000 0.203 46 R C 2.090 178.339 176.300 -0.086 0.000 1.011 46 R CA 0.895 56.983 56.100 -0.019 0.000 1.007 46 R CB -0.160 30.118 30.300 -0.037 0.000 0.911 46 R HN 0.623 nan 8.270 nan 0.000 0.468 47 K N 1.807 122.123 120.400 -0.140 0.000 2.015 47 K HA -0.127 4.639 4.320 0.744 0.000 0.216 47 K C -0.935 175.512 176.600 -0.255 0.000 1.052 47 K CA 1.516 57.697 56.287 -0.178 0.000 0.937 47 K CB -0.481 31.914 32.500 -0.176 0.000 0.719 47 K HN 0.105 nan 8.250 nan 0.000 0.446 48 P HA 0.048 nan 4.420 nan 0.000 0.254 48 P C -0.428 176.572 177.300 -0.500 0.000 1.494 48 P CA -0.105 62.658 63.100 -0.561 0.000 0.961 48 P CB -0.075 31.172 31.700 -0.755 0.000 1.493 49 M N 1.232 120.711 119.600 -0.202 0.000 2.284 49 M HA 0.306 5.232 4.480 0.744 0.000 0.351 49 M C 1.333 177.642 176.300 0.015 0.000 1.443 49 M CA 1.539 56.889 55.300 0.082 0.000 1.031 49 M CB -0.715 31.937 32.600 0.087 0.000 1.893 49 M HN 0.337 nan 8.290 nan 0.000 0.456 50 G N 3.572 112.403 108.800 0.051 0.000 2.541 50 G HA2 -0.146 4.260 3.960 0.744 0.000 0.201 50 G HA3 -0.146 4.260 3.960 0.744 0.000 0.201 50 G C -0.067 174.834 174.900 0.001 0.000 1.026 50 G CA -0.119 44.983 45.100 0.003 0.000 0.687 50 G HN 0.711 nan 8.290 nan 0.000 0.492 51 L N 1.585 122.805 121.223 -0.005 0.000 2.476 51 L HA 0.569 5.356 4.340 0.744 0.000 0.255 51 L C 1.224 178.116 176.870 0.037 0.000 1.218 51 L CA -0.964 53.872 54.840 -0.007 0.000 0.819 51 L CB 0.202 42.229 42.059 -0.054 0.000 1.119 51 L HN 0.284 nan 8.230 nan 0.000 0.485 52 L N 1.558 122.798 121.223 0.028 0.000 2.525 52 L HA -0.054 4.732 4.340 0.744 0.000 0.278 52 L C 1.207 178.095 176.870 0.031 0.000 1.218 52 L CA 0.388 55.246 54.840 0.030 0.000 0.878 52 L CB 0.145 42.209 42.059 0.008 0.000 1.127 52 L HN 0.423 nan 8.230 nan 0.000 0.492 53 K N 3.761 124.197 120.400 0.061 0.000 2.089 53 K HA -0.217 4.549 4.320 0.744 0.000 0.210 53 K C 1.677 178.210 176.600 -0.112 0.000 1.048 53 K CA 2.240 58.560 56.287 0.056 0.000 0.926 53 K CB -0.631 31.993 32.500 0.208 0.000 0.714 53 K HN 0.766 nan 8.250 nan 0.000 0.448 54 I N 0.469 120.793 120.570 -0.410 0.000 2.353 54 I HA -0.250 4.367 4.170 0.744 0.000 0.248 54 I C 0.916 176.891 176.117 -0.236 0.000 1.119 54 I CA 1.407 62.325 61.300 -0.638 0.000 1.417 54 I CB 0.025 37.444 38.000 -0.969 0.000 1.078 54 I HN 0.124 nan 8.210 nan 0.000 0.421 55 D N -0.451 119.865 120.400 -0.140 0.000 2.178 55 D HA -0.243 4.843 4.640 0.744 0.000 0.202 55 D C 1.858 178.129 176.300 -0.048 0.000 0.974 55 D CA 1.267 55.221 54.000 -0.077 0.000 0.841 55 D CB -0.327 40.445 40.800 -0.046 0.000 0.953 55 D HN 0.553 nan 8.370 nan 0.000 0.478 56 H N 0.089 119.079 119.070 -0.134 0.000 2.357 56 H HA -0.066 4.931 4.556 0.736 0.000 0.301 56 H C 2.009 177.225 175.328 -0.187 0.000 1.082 56 H CA 1.171 57.102 56.048 -0.195 0.000 1.342 56 H CB 0.209 29.847 29.762 -0.206 0.000 1.389 56 H HN -0.122 nan 8.280 nan 0.000 0.511 57 V N 0.922 120.921 119.914 0.143 0.000 2.287 57 V HA -0.285 4.281 4.120 0.744 0.000 0.248 57 V C 2.563 178.727 176.094 0.117 0.000 1.053 57 V CA 2.258 64.675 62.300 0.194 0.000 1.027 57 V CB -0.619 31.291 31.823 0.145 0.000 0.646 57 V HN 0.436 nan 8.190 nan 0.000 0.447 58 R N 0.416 120.921 120.500 0.009 0.000 2.073 58 R HA -0.163 4.624 4.340 0.744 0.000 0.234 58 R C 2.324 178.589 176.300 -0.059 0.000 1.134 58 R CA 1.734 57.811 56.100 -0.037 0.000 0.952 58 R CB -0.533 29.729 30.300 -0.064 0.000 0.850 58 R HN 0.457 nan 8.270 nan 0.000 0.433 59 A N 1.236 124.000 122.820 -0.092 0.000 1.908 59 A HA -0.160 4.607 4.320 0.744 0.000 0.218 59 A C 2.231 179.727 177.584 -0.147 0.000 1.181 59 A CA 1.428 53.379 52.037 -0.144 0.000 0.627 59 A CB -0.591 18.272 19.000 -0.228 0.000 0.818 59 A HN 0.385 nan 8.150 nan 0.000 0.445 60 L N -0.235 120.915 121.223 -0.120 0.000 2.046 60 L HA -0.162 4.625 4.340 0.744 0.000 0.208 60 L C 2.950 179.733 176.870 -0.145 0.000 1.077 60 L CA 1.837 56.581 54.840 -0.159 0.000 0.747 60 L CB -0.824 41.156 42.059 -0.131 0.000 0.896 60 L HN 0.663 nan 8.230 nan 0.000 0.432 61 T N -4.128 110.412 114.554 -0.023 0.000 3.072 61 T HA -0.147 4.650 4.350 0.744 0.000 0.266 61 T C 1.561 176.192 174.700 -0.115 0.000 1.127 61 T CA 0.979 63.033 62.100 -0.077 0.000 1.107 61 T CB -0.028 68.752 68.868 -0.147 0.000 0.910 61 T HN 0.174 nan 8.240 nan 0.000 0.513 62 E N 0.416 120.554 120.200 -0.103 0.000 2.170 62 E HA 0.264 5.060 4.350 0.744 0.000 0.191 62 E C 0.623 177.171 176.600 -0.087 0.000 0.981 62 E CA 0.136 56.480 56.400 -0.093 0.000 0.830 62 E CB -0.305 29.339 29.700 -0.093 0.000 0.775 62 E HN 0.570 nan 8.360 nan 0.000 0.470 63 M N 1.575 121.113 119.600 -0.103 0.000 2.327 63 M HA -0.017 4.910 4.480 0.744 0.000 0.353 63 M C -1.789 174.473 176.300 -0.064 0.000 1.539 63 M CA -1.038 54.205 55.300 -0.094 0.000 1.039 63 M CB 0.508 33.035 32.600 -0.122 0.000 1.967 63 M HN -0.073 nan 8.290 nan 0.000 0.459 64 P HA -0.263 nan 4.420 nan 0.000 0.217 64 P C 1.361 178.656 177.300 -0.008 0.000 1.162 64 P CA 1.252 64.338 63.100 -0.023 0.000 0.901 64 P CB -0.014 31.671 31.700 -0.025 0.000 0.793 65 R N -0.211 120.278 120.500 -0.018 0.000 2.091 65 R HA -0.107 4.680 4.340 0.744 0.000 0.238 65 R C 2.232 178.540 176.300 0.013 0.000 1.136 65 R CA 1.615 57.712 56.100 -0.005 0.000 0.959 65 R CB -1.360 28.927 30.300 -0.021 0.000 0.856 65 R HN 0.277 nan 8.270 nan 0.000 0.437 66 I N -0.137 120.424 120.570 -0.015 0.000 2.500 66 I HA -0.152 4.465 4.170 0.744 0.000 0.252 66 I C 2.396 178.578 176.117 0.108 0.000 1.142 66 I CA 0.948 62.250 61.300 0.004 0.000 1.451 66 I CB -0.342 37.568 38.000 -0.150 0.000 1.093 66 I HN 0.084 nan 8.210 nan 0.000 0.430 67 A N 0.339 123.192 122.820 0.055 0.000 1.872 67 A HA -0.143 4.624 4.320 0.744 0.000 0.214 67 A C 2.498 180.170 177.584 0.146 0.000 1.187 67 A CA 1.853 53.937 52.037 0.078 0.000 0.614 67 A CB -0.661 18.343 19.000 0.007 0.000 0.826 67 A HN 0.326 nan 8.150 nan 0.000 0.442 68 S N -0.315 115.446 115.700 0.101 0.000 2.353 68 S HA -0.199 4.717 4.470 0.744 0.000 0.222 68 S C 1.993 176.678 174.600 0.142 0.000 1.035 68 S CA 1.705 59.966 58.200 0.101 0.000 1.025 68 S CB -0.350 62.886 63.200 0.061 0.000 0.902 68 S HN 0.692 nan 8.310 nan 0.000 0.440 69 E N 1.279 121.569 120.200 0.150 0.000 2.021 69 E HA -0.199 4.597 4.350 0.744 0.000 0.200 69 E C 1.708 178.456 176.600 0.247 0.000 1.015 69 E CA 1.583 58.080 56.400 0.162 0.000 0.824 69 E CB -0.554 29.241 29.700 0.158 0.000 0.762 69 E HN 0.613 nan 8.360 nan 0.000 0.454 70 W N 1.646 123.039 121.300 0.155 0.000 2.318 70 W HA -0.281 4.773 4.660 0.656 0.000 0.313 70 W C 2.122 178.804 176.519 0.271 0.000 1.221 70 W CA 2.316 59.823 57.345 0.270 0.000 1.266 70 W CB -1.168 28.449 29.460 0.262 0.000 1.150 70 W HN 0.309 nan 8.180 nan 0.000 0.496 71 N N 0.645 119.655 118.700 0.517 0.000 2.104 71 N HA -0.237 4.950 4.740 0.744 0.000 0.190 71 N C 2.034 177.678 175.510 0.223 0.000 1.024 71 N CA 1.910 55.174 53.050 0.357 0.000 0.853 71 N CB -0.819 37.800 38.487 0.221 0.000 1.008 71 N HN -0.039 nan 8.380 nan 0.000 0.424 72 R N -0.049 120.547 120.500 0.159 0.000 2.357 72 R HA 0.002 4.788 4.340 0.744 0.000 0.202 72 R C 0.625 176.932 176.300 0.010 0.000 1.047 72 R CA 0.480 56.626 56.100 0.075 0.000 1.034 72 R CB 0.058 30.394 30.300 0.059 0.000 0.875 72 R HN 0.240 nan 8.270 nan 0.000 0.473 73 V N -0.855 119.049 119.914 -0.016 0.000 2.735 73 V HA -0.002 4.564 4.120 0.744 0.000 0.234 73 V C 1.262 177.164 176.094 -0.320 0.000 1.121 73 V CA 0.759 62.910 62.300 -0.249 0.000 1.160 73 V CB -0.419 31.117 31.823 -0.478 0.000 0.908 73 V HN 0.080 nan 8.190 nan 0.000 0.495 74 F N 0.951 120.848 119.950 -0.088 0.000 2.802 74 F HA 0.200 5.144 4.527 0.694 0.000 0.300 74 F C 1.343 177.168 175.800 0.042 0.000 1.168 74 F CA 0.090 58.069 58.000 -0.035 0.000 1.433 74 F CB -0.038 38.950 39.000 -0.019 0.000 1.115 74 F HN 0.062 nan 8.300 nan 0.000 0.582 75 R N 0.178 120.779 120.500 0.169 0.000 3.994 75 R HA -0.229 4.558 4.340 0.744 0.000 0.403 75 R C -0.194 176.205 176.300 0.165 0.000 1.126 75 R CA 1.060 57.239 56.100 0.131 0.000 1.143 75 R CB -2.797 27.555 30.300 0.086 0.000 1.695 75 R HN 0.639 nan 8.270 nan 0.000 0.555 76 Q N -1.012 118.937 119.800 0.249 0.000 2.534 76 Q HA 0.715 5.501 4.340 0.744 0.000 0.290 76 Q C -0.891 175.283 176.000 0.291 0.000 0.991 76 Q CA -1.176 54.759 55.803 0.220 0.000 0.783 76 Q CB 1.279 30.124 28.738 0.178 0.000 1.470 76 Q HN 0.049 nan 8.270 nan 0.000 0.406 77 L N 1.266 122.590 121.223 0.168 0.000 2.395 77 L HA 0.480 5.266 4.340 0.744 0.000 0.269 77 L C -2.082 174.769 176.870 -0.031 0.000 1.133 77 L CA -2.161 52.733 54.840 0.089 0.000 0.812 77 L CB 0.580 42.655 42.059 0.026 0.000 1.125 77 L HN 0.539 nan 8.230 nan 0.000 0.452 78 P HA 0.005 nan 4.420 nan 0.000 0.260 78 P C -0.819 176.333 177.300 -0.248 0.000 1.185 78 P CA 0.362 63.145 63.100 -0.528 0.000 0.763 78 P CB 0.380 31.556 31.700 -0.873 0.000 0.776 79 T N 2.062 116.520 114.554 -0.161 0.000 2.952 79 T HA 0.131 4.928 4.350 0.744 0.000 0.286 79 T C 1.343 175.988 174.700 -0.093 0.000 1.024 79 T CA -0.644 61.401 62.100 -0.091 0.000 1.029 79 T CB 0.991 69.837 68.868 -0.037 0.000 1.094 79 T HN 0.345 nan 8.240 nan 0.000 0.515 80 E N 0.717 120.879 120.200 -0.063 0.000 2.273 80 E HA -0.196 4.601 4.350 0.744 0.000 0.198 80 E C 2.114 178.694 176.600 -0.033 0.000 1.002 80 E CA 1.024 57.395 56.400 -0.049 0.000 0.828 80 E CB -0.241 29.440 29.700 -0.032 0.000 0.747 80 E HN 0.677 nan 8.360 nan 0.000 0.491 81 A N 1.291 124.095 122.820 -0.027 0.000 1.897 81 A HA -0.176 4.591 4.320 0.744 0.000 0.215 81 A C 1.711 179.290 177.584 -0.009 0.000 1.181 81 A CA 1.676 53.708 52.037 -0.008 0.000 0.620 81 A CB -0.329 18.670 19.000 -0.001 0.000 0.821 81 A HN 0.109 nan 8.150 nan 0.000 0.443 82 D N -0.115 120.263 120.400 -0.036 0.000 2.219 82 D HA -0.049 5.037 4.640 0.744 0.000 0.205 82 D C 1.678 177.938 176.300 -0.066 0.000 0.970 82 D CA 0.968 54.949 54.000 -0.032 0.000 0.851 82 D CB -0.139 40.612 40.800 -0.082 0.000 0.943 82 D HN 0.534 nan 8.370 nan 0.000 0.488 83 I N 0.011 120.531 120.570 -0.084 0.000 2.235 83 I HA -0.209 4.408 4.170 0.744 0.000 0.241 83 I C 2.262 178.398 176.117 0.032 0.000 1.085 83 I CA 0.795 62.062 61.300 -0.055 0.000 1.378 83 I CB -0.142 37.817 38.000 -0.067 0.000 1.076 83 I HN -0.114 nan 8.210 nan 0.000 0.415 84 Q N 0.941 120.764 119.800 0.039 0.000 2.096 84 Q HA -0.275 4.512 4.340 0.744 0.000 0.204 84 Q C 2.037 178.108 176.000 0.118 0.000 0.982 84 Q CA 1.898 57.760 55.803 0.097 0.000 0.850 84 Q CB -0.181 28.594 28.738 0.062 0.000 0.901 84 Q HN 0.438 nan 8.270 nan 0.000 0.422 85 E N -0.955 119.286 120.200 0.068 0.000 2.072 85 E HA -0.180 4.616 4.350 0.744 0.000 0.191 85 E C 1.789 178.424 176.600 0.058 0.000 0.985 85 E CA 1.104 57.538 56.400 0.056 0.000 0.801 85 E CB -0.035 29.689 29.700 0.040 0.000 0.750 85 E HN 0.393 nan 8.360 nan 0.000 0.452 86 M N -0.472 119.159 119.600 0.051 0.000 2.200 86 M HA -0.117 4.809 4.480 0.744 0.000 0.265 86 M C 2.101 178.468 176.300 0.112 0.000 1.066 86 M CA 0.976 56.296 55.300 0.033 0.000 1.127 86 M CB -0.189 32.358 32.600 -0.088 0.000 1.379 86 M HN 0.222 nan 8.290 nan 0.000 0.420 87 Y N 1.258 121.583 120.300 0.041 0.000 2.293 87 Y HA -0.224 4.768 4.550 0.736 0.000 0.291 87 Y C 2.202 178.197 175.900 0.159 0.000 1.137 87 Y CA 1.839 59.992 58.100 0.089 0.000 1.202 87 Y CB -0.316 38.162 38.460 0.030 0.000 0.990 87 Y HN 0.310 nan 8.280 nan 0.000 0.537 88 E N 0.174 120.377 120.200 0.004 0.000 2.038 88 E HA -0.253 4.543 4.350 0.744 0.000 0.195 88 E C 1.945 178.508 176.600 -0.062 0.000 1.000 88 E CA 1.864 58.240 56.400 -0.039 0.000 0.803 88 E CB -0.165 29.555 29.700 0.034 0.000 0.750 88 E HN 0.665 nan 8.360 nan 0.000 0.448 89 E N -0.350 119.840 120.200 -0.015 0.000 2.106 89 E HA -0.169 4.627 4.350 0.744 0.000 0.192 89 E C 1.878 178.442 176.600 -0.061 0.000 0.984 89 E CA 0.793 57.181 56.400 -0.020 0.000 0.806 89 E CB -0.242 29.464 29.700 0.009 0.000 0.750 89 E HN 0.311 nan 8.360 nan 0.000 0.458 90 F N 2.408 122.235 119.950 -0.204 0.000 2.120 90 F HA -0.232 4.731 4.527 0.726 0.000 0.300 90 F C 2.003 177.598 175.800 -0.342 0.000 1.095 90 F CA 1.656 59.487 58.000 -0.280 0.000 1.249 90 F CB 0.093 38.921 39.000 -0.287 0.000 0.995 90 F HN -0.063 nan 8.300 nan 0.000 0.480 91 E N -0.021 119.996 120.200 -0.305 0.000 2.047 91 E HA -0.212 4.584 4.350 0.744 0.000 0.191 91 E C 2.090 178.653 176.600 -0.063 0.000 0.987 91 E CA 1.483 57.720 56.400 -0.272 0.000 0.799 91 E CB -0.301 29.342 29.700 -0.095 0.000 0.752 91 E HN 0.593 nan 8.360 nan 0.000 0.449 92 E N 0.571 120.752 120.200 -0.031 0.000 2.118 92 E HA -0.187 4.610 4.350 0.744 0.000 0.195 92 E C 2.093 178.669 176.600 -0.041 0.000 0.992 92 E CA 0.976 57.383 56.400 0.011 0.000 0.804 92 E CB -0.077 29.614 29.700 -0.015 0.000 0.741 92 E HN 0.308 nan 8.360 nan 0.000 0.458 93 I N 0.608 121.088 120.570 -0.149 0.000 2.480 93 I HA -0.164 4.452 4.170 0.744 0.000 0.251 93 I C 2.420 178.384 176.117 -0.255 0.000 1.124 93 I CA 0.341 61.536 61.300 -0.175 0.000 1.444 93 I CB -0.057 37.827 38.000 -0.193 0.000 1.098 93 I HN 0.145 nan 8.210 nan 0.000 0.428 94 L N 0.302 121.242 121.223 -0.470 0.000 1.994 94 L HA -0.226 4.560 4.340 0.744 0.000 0.208 94 L C 2.616 179.276 176.870 -0.350 0.000 1.071 94 L CA 1.996 56.495 54.840 -0.568 0.000 0.745 94 L CB -0.355 41.138 42.059 -0.944 0.000 0.892 94 L HN 0.122 nan 8.230 nan 0.000 0.431 95 F N 0.296 120.115 119.950 -0.218 0.000 2.154 95 F HA -0.241 4.734 4.527 0.746 0.000 0.301 95 F C 2.613 178.352 175.800 -0.103 0.000 1.087 95 F CA 1.341 59.253 58.000 -0.147 0.000 1.274 95 F CB -0.876 38.050 39.000 -0.124 0.000 1.009 95 F HN 0.147 nan 8.300 nan 0.000 0.485 96 A N 0.277 123.146 122.820 0.083 0.000 1.929 96 A HA -0.084 4.682 4.320 0.744 0.000 0.216 96 A C 2.124 179.730 177.584 0.036 0.000 1.176 96 A CA 1.674 53.737 52.037 0.043 0.000 0.628 96 A CB -1.043 17.967 19.000 0.016 0.000 0.816 96 A HN 0.513 nan 8.150 nan 0.000 0.444 97 I N -3.926 116.666 120.570 0.037 0.000 3.645 97 I HA 0.143 4.759 4.170 0.744 0.000 0.300 97 I C 1.861 178.082 176.117 0.173 0.000 1.260 97 I CA 0.167 61.532 61.300 0.109 0.000 1.365 97 I CB -0.138 37.982 38.000 0.200 0.000 1.077 97 I HN 0.085 nan 8.210 nan 0.000 0.439 98 L N 2.775 124.043 121.223 0.076 0.000 2.064 98 L HA -0.102 4.684 4.340 0.744 0.000 0.216 98 L C -0.437 176.482 176.870 0.081 0.000 1.077 98 L CA 2.540 57.406 54.840 0.043 0.000 0.766 98 L CB -1.658 40.327 42.059 -0.124 0.000 0.890 98 L HN 0.197 nan 8.230 nan 0.000 0.435 99 P HA -0.143 nan 4.420 nan 0.000 0.221 99 P C 1.117 178.421 177.300 0.008 0.000 1.145 99 P CA 1.393 64.510 63.100 0.028 0.000 0.795 99 P CB -0.069 31.640 31.700 0.015 0.000 0.775 100 R N -2.277 118.200 120.500 -0.038 0.000 2.299 100 R HA 0.038 4.824 4.340 0.744 0.000 0.197 100 R C 0.328 176.421 176.300 -0.344 0.000 0.971 100 R CA 0.684 56.651 56.100 -0.222 0.000 1.030 100 R CB -0.214 29.860 30.300 -0.378 0.000 0.932 100 R HN 0.328 nan 8.270 nan 0.000 0.477 101 Y N -0.551 119.782 120.300 0.056 0.000 2.685 101 Y HA 0.403 5.403 4.550 0.749 0.000 0.339 101 Y C 0.657 176.634 175.900 0.129 0.000 0.961 101 Y CA -0.529 57.633 58.100 0.104 0.000 1.330 101 Y CB 1.146 39.680 38.460 0.123 0.000 1.269 101 Y HN -0.019 nan 8.280 nan 0.000 0.566 102 A N -0.686 122.257 122.820 0.205 0.000 2.610 102 A HA 0.336 5.103 4.320 0.744 0.000 0.291 102 A C 0.179 177.878 177.584 0.191 0.000 1.116 102 A CA -0.243 51.927 52.037 0.222 0.000 0.963 102 A CB 0.074 19.180 19.000 0.177 0.000 1.220 102 A HN 0.130 nan 8.150 nan 0.000 0.530 103 S N 2.814 118.604 115.700 0.150 0.000 2.474 103 S HA 0.392 5.308 4.470 0.744 0.000 0.276 103 S C -2.652 172.008 174.600 0.100 0.000 1.227 103 S CA -0.684 57.581 58.200 0.108 0.000 1.050 103 S CB 0.550 63.794 63.200 0.073 0.000 0.939 103 S HN 0.253 nan 8.310 nan 0.000 0.490 104 P HA 0.045 nan 4.420 nan 0.000 0.261 104 P C -0.286 177.014 177.300 -0.001 0.000 1.183 104 P CA 0.150 63.228 63.100 -0.038 0.000 0.761 104 P CB 0.156 31.829 31.700 -0.045 0.000 0.785 105 I N 3.651 124.214 120.570 -0.013 0.000 2.683 105 I HA -0.129 4.487 4.170 0.744 0.000 0.286 105 I C 2.069 178.219 176.117 0.056 0.000 1.175 105 I CA 0.259 61.608 61.300 0.081 0.000 1.429 105 I CB -0.016 38.021 38.000 0.062 0.000 1.371 105 I HN 0.554 nan 8.210 nan 0.000 0.569 106 N N 5.313 124.077 118.700 0.108 0.000 1.524 106 N HA -0.275 4.911 4.740 0.744 0.000 0.117 106 N C 1.343 176.872 175.510 0.031 0.000 0.436 106 N CA 2.692 55.783 53.050 0.068 0.000 0.787 106 N CB -0.320 38.225 38.487 0.096 0.000 0.665 106 N HN 0.870 nan 8.380 nan 0.000 1.384 107 G N -1.020 107.797 108.800 0.030 0.000 3.502 107 G HA2 0.338 4.744 3.960 0.744 0.000 0.267 107 G HA3 0.338 4.744 3.960 0.744 0.000 0.267 107 G C 1.504 176.391 174.900 -0.021 0.000 1.090 107 G CA 0.158 45.263 45.100 0.008 0.000 0.795 107 G HN 0.265 nan 8.290 nan 0.000 0.535 108 V N 0.785 120.662 119.914 -0.063 0.000 2.343 108 V HA -0.177 4.389 4.120 0.744 0.000 0.247 108 V C 2.757 178.768 176.094 -0.139 0.000 1.051 108 V CA 1.894 64.111 62.300 -0.140 0.000 1.036 108 V CB -0.256 31.401 31.823 -0.277 0.000 0.654 108 V HN 0.366 nan 8.190 nan 0.000 0.451 109 K N 0.240 120.583 120.400 -0.096 0.000 2.097 109 K HA -0.185 4.581 4.320 0.744 0.000 0.206 109 K C 2.098 178.691 176.600 -0.012 0.000 1.049 109 K CA 1.549 57.814 56.287 -0.036 0.000 0.933 109 K CB -0.231 32.270 32.500 0.002 0.000 0.717 109 K HN 0.610 nan 8.250 nan 0.000 0.442 110 E N 0.929 121.123 120.200 -0.010 0.000 2.150 110 E HA -0.123 4.674 4.350 0.744 0.000 0.193 110 E C 2.138 178.742 176.600 0.006 0.000 0.985 110 E CA 0.930 57.332 56.400 0.002 0.000 0.814 110 E CB -0.623 29.080 29.700 0.005 0.000 0.752 110 E HN 0.078 nan 8.360 nan 0.000 0.466 111 V N 2.147 122.062 119.914 0.001 0.000 2.358 111 V HA -0.217 4.349 4.120 0.744 0.000 0.246 111 V C 2.530 178.646 176.094 0.037 0.000 1.047 111 V CA 1.220 63.533 62.300 0.023 0.000 1.035 111 V CB -0.410 31.436 31.823 0.039 0.000 0.658 111 V HN 0.184 nan 8.190 nan 0.000 0.452 112 I N 0.732 121.302 120.570 -0.000 0.000 2.163 112 I HA -0.245 4.372 4.170 0.744 0.000 0.243 112 I C 2.704 178.844 176.117 0.039 0.000 1.085 112 I CA 2.091 63.400 61.300 0.015 0.000 1.347 112 I CB -1.476 36.518 38.000 -0.009 0.000 1.044 112 I HN 0.332 nan 8.210 nan 0.000 0.408 113 A N -0.217 122.620 122.820 0.027 0.000 1.933 113 A HA -0.199 4.567 4.320 0.744 0.000 0.218 113 A C 2.602 180.202 177.584 0.026 0.000 1.175 113 A CA 2.014 54.066 52.037 0.026 0.000 0.628 113 A CB -0.715 18.297 19.000 0.020 0.000 0.814 113 A HN 0.419 nan 8.150 nan 0.000 0.444 114 S N -0.472 115.244 115.700 0.027 0.000 2.368 114 S HA -0.070 4.846 4.470 0.744 0.000 0.224 114 S C 1.909 176.527 174.600 0.030 0.000 1.029 114 S CA 1.316 59.530 58.200 0.024 0.000 0.988 114 S CB -0.469 62.743 63.200 0.020 0.000 0.838 114 S HN 0.506 nan 8.310 nan 0.000 0.462 115 L N 0.576 121.829 121.223 0.050 0.000 2.093 115 L HA -0.043 4.744 4.340 0.744 0.000 0.208 115 L C 2.884 179.784 176.870 0.051 0.000 1.085 115 L CA 1.258 56.134 54.840 0.060 0.000 0.755 115 L CB -0.466 41.660 42.059 0.112 0.000 0.904 115 L HN 0.248 nan 8.230 nan 0.000 0.435 116 R N 0.107 120.637 120.500 0.050 0.000 2.092 116 R HA -0.147 4.639 4.340 0.744 0.000 0.231 116 R C 2.182 178.498 176.300 0.028 0.000 1.119 116 R CA 1.187 57.311 56.100 0.041 0.000 0.970 116 R CB -0.204 30.119 30.300 0.038 0.000 0.864 116 R HN 0.400 nan 8.270 nan 0.000 0.440 117 E N 0.312 120.525 120.200 0.022 0.000 2.130 117 E HA -0.223 4.574 4.350 0.744 0.000 0.196 117 E C 1.813 178.419 176.600 0.010 0.000 0.998 117 E CA 1.289 57.697 56.400 0.014 0.000 0.806 117 E CB -0.007 29.700 29.700 0.011 0.000 0.738 117 E HN 0.271 nan 8.360 nan 0.000 0.459 118 R N -0.844 119.663 120.500 0.011 0.000 2.299 118 R HA 0.058 4.845 4.340 0.744 0.000 0.197 118 R C 1.078 177.381 176.300 0.005 0.000 0.971 118 R CA 0.505 56.607 56.100 0.003 0.000 1.030 118 R CB 0.427 30.726 30.300 -0.002 0.000 0.932 118 R HN 0.246 nan 8.270 nan 0.000 0.477 119 G N 1.369 110.178 108.800 0.015 0.000 2.137 119 G HA2 -0.263 4.144 3.960 0.744 0.000 0.237 119 G HA3 -0.263 4.144 3.960 0.744 0.000 0.237 119 G C 0.023 174.937 174.900 0.024 0.000 1.002 119 G CA -0.340 44.771 45.100 0.018 0.000 0.702 119 G HN 0.216 nan 8.290 nan 0.000 0.515 120 I N 1.301 121.891 120.570 0.032 0.000 2.371 120 I HA 0.265 4.881 4.170 0.744 0.000 0.290 120 I C 0.783 176.942 176.117 0.070 0.000 1.028 120 I CA -0.825 60.501 61.300 0.043 0.000 1.345 120 I CB 0.863 38.888 38.000 0.042 0.000 1.407 120 I HN -0.129 nan 8.210 nan 0.000 0.501 121 K N 6.389 126.834 120.400 0.074 0.000 2.414 121 K HA 0.274 5.040 4.320 0.744 0.000 0.272 121 K C -0.375 176.310 176.600 0.141 0.000 0.993 121 K CA -0.130 56.215 56.287 0.098 0.000 0.964 121 K CB 0.817 33.371 32.500 0.090 0.000 0.925 121 K HN 0.392 nan 8.250 nan 0.000 0.487 122 I N 2.349 123.021 120.570 0.170 0.000 2.390 122 I HA 0.250 4.866 4.170 0.744 0.000 0.283 122 I C 0.776 177.053 176.117 0.266 0.000 1.016 122 I CA -0.371 61.076 61.300 0.245 0.000 1.151 122 I CB 0.601 38.721 38.000 0.200 0.000 1.293 122 I HN 0.554 nan 8.210 nan 0.000 0.458 123 G N 4.095 113.072 108.800 0.296 0.000 2.601 123 G HA2 0.808 5.214 3.960 0.744 0.000 0.317 123 G HA3 0.808 5.214 3.960 0.744 0.000 0.317 123 G C -0.847 174.264 174.900 0.353 0.000 1.246 123 G CA -0.471 44.823 45.100 0.322 0.000 1.012 123 G HN 0.622 nan 8.290 nan 0.000 0.494 124 S N -1.573 114.349 115.700 0.370 0.000 2.543 124 S HA 0.730 5.646 4.470 0.744 0.000 0.274 124 S C -0.613 174.232 174.600 0.409 0.000 1.149 124 S CA -0.271 58.167 58.200 0.397 0.000 0.866 124 S CB 1.473 64.940 63.200 0.446 0.000 1.111 124 S HN 1.449 nan 8.310 nan 0.000 0.457 125 T N -1.188 113.594 114.554 0.381 0.000 2.916 125 T HA 0.888 5.684 4.350 0.744 0.000 0.292 125 T C -0.326 174.583 174.700 0.349 0.000 1.064 125 T CA -0.630 61.649 62.100 0.298 0.000 1.011 125 T CB 1.898 70.878 68.868 0.187 0.000 1.152 125 T HN 1.025 nan 8.240 nan 0.000 0.510 126 T N -1.479 113.208 114.554 0.222 0.000 2.787 126 T HA 0.650 5.446 4.350 0.744 0.000 0.297 126 T C 0.924 175.671 174.700 0.077 0.000 1.221 126 T CA 0.075 62.278 62.100 0.172 0.000 1.006 126 T CB 1.244 70.167 68.868 0.092 0.000 1.328 126 T HN 0.939 nan 8.240 nan 0.000 0.509 127 G N -0.039 108.756 108.800 -0.008 0.000 2.762 127 G HA2 0.204 4.611 3.960 0.744 0.000 0.209 127 G HA3 0.204 4.611 3.960 0.744 0.000 0.209 127 G C -0.221 174.670 174.900 -0.015 0.000 1.134 127 G CA 0.138 45.211 45.100 -0.044 0.000 0.781 127 G HN 0.554 nan 8.290 nan 0.000 0.528 128 Y N 2.192 122.523 120.300 0.051 0.000 2.379 128 Y HA 0.347 5.341 4.550 0.741 0.000 0.337 128 Y C 1.529 177.437 175.900 0.014 0.000 1.238 128 Y CA -0.929 57.183 58.100 0.020 0.000 1.405 128 Y CB 0.573 38.998 38.460 -0.058 0.000 1.310 128 Y HN 0.025 nan 8.280 nan 0.000 0.569 129 T N -0.746 113.950 114.554 0.236 0.000 2.788 129 T HA 0.191 4.987 4.350 0.744 0.000 0.287 129 T C 1.407 176.166 174.700 0.099 0.000 1.007 129 T CA -0.612 61.582 62.100 0.157 0.000 1.005 129 T CB 0.836 69.820 68.868 0.193 0.000 1.012 129 T HN 0.772 nan 8.240 nan 0.000 0.530 130 R N 0.217 120.764 120.500 0.077 0.000 2.091 130 R HA -0.160 4.626 4.340 0.744 0.000 0.238 130 R C 2.384 178.711 176.300 0.044 0.000 1.136 130 R CA 2.049 58.171 56.100 0.036 0.000 0.959 130 R CB -0.426 29.897 30.300 0.037 0.000 0.856 130 R HN 0.942 nan 8.270 nan 0.000 0.437 131 E N 0.051 120.315 120.200 0.108 0.000 2.058 131 E HA -0.233 4.563 4.350 0.744 0.000 0.194 131 E C 2.043 178.774 176.600 0.219 0.000 0.997 131 E CA 1.786 58.285 56.400 0.164 0.000 0.801 131 E CB -0.026 29.831 29.700 0.263 0.000 0.746 131 E HN 0.389 nan 8.360 nan 0.000 0.450 132 M N -0.489 119.203 119.600 0.153 0.000 2.175 132 M HA -0.152 4.775 4.480 0.744 0.000 0.264 132 M C 2.185 178.380 176.300 -0.174 0.000 1.063 132 M CA 0.988 56.245 55.300 -0.071 0.000 1.119 132 M CB -0.053 32.386 32.600 -0.267 0.000 1.377 132 M HN 0.206 nan 8.290 nan 0.000 0.415 133 M N 0.043 119.558 119.600 -0.143 0.000 2.296 133 M HA -0.145 4.782 4.480 0.744 0.000 0.265 133 M C 1.318 177.506 176.300 -0.187 0.000 1.064 133 M CA 1.407 56.560 55.300 -0.245 0.000 1.109 133 M CB -1.223 31.220 32.600 -0.261 0.000 1.396 133 M HN 0.170 nan 8.290 nan 0.000 0.430 134 D N 0.279 120.627 120.400 -0.087 0.000 2.218 134 D HA -0.079 5.007 4.640 0.744 0.000 0.204 134 D C 2.097 178.370 176.300 -0.044 0.000 0.976 134 D CA 1.095 55.063 54.000 -0.054 0.000 0.853 134 D CB 0.081 40.869 40.800 -0.020 0.000 0.939 134 D HN 0.385 nan 8.370 nan 0.000 0.481 135 I N 0.093 120.639 120.570 -0.041 0.000 2.296 135 I HA -0.163 4.454 4.170 0.744 0.000 0.242 135 I C 2.392 178.476 176.117 -0.056 0.000 1.087 135 I CA 0.373 61.658 61.300 -0.025 0.000 1.393 135 I CB -0.084 37.928 38.000 0.022 0.000 1.093 135 I HN -0.151 nan 8.210 nan 0.000 0.421 136 V N 1.335 121.166 119.914 -0.140 0.000 2.295 136 V HA -0.286 4.280 4.120 0.744 0.000 0.246 136 V C 2.724 178.795 176.094 -0.038 0.000 1.049 136 V CA 2.109 64.335 62.300 -0.123 0.000 1.024 136 V CB -1.121 30.540 31.823 -0.271 0.000 0.648 136 V HN 0.477 nan 8.190 nan 0.000 0.447 137 A N -0.322 122.404 122.820 -0.156 0.000 1.898 137 A HA -0.236 4.531 4.320 0.744 0.000 0.216 137 A C 2.363 180.003 177.584 0.093 0.000 1.181 137 A CA 2.072 54.110 52.037 0.002 0.000 0.620 137 A CB -0.480 18.464 19.000 -0.094 0.000 0.819 137 A HN 0.517 nan 8.150 nan 0.000 0.442 138 K N -0.477 119.941 120.400 0.031 0.000 2.002 138 K HA -0.234 4.533 4.320 0.744 0.000 0.209 138 K C 2.028 178.666 176.600 0.063 0.000 1.048 138 K CA 1.886 58.195 56.287 0.038 0.000 0.930 138 K CB -0.168 32.341 32.500 0.014 0.000 0.714 138 K HN 0.374 nan 8.250 nan 0.000 0.438 139 E N 0.179 120.419 120.200 0.066 0.000 2.110 139 E HA -0.116 4.681 4.350 0.744 0.000 0.193 139 E C 1.631 178.307 176.600 0.127 0.000 0.988 139 E CA 1.415 57.862 56.400 0.079 0.000 0.804 139 E CB -0.153 29.587 29.700 0.066 0.000 0.745 139 E HN 0.431 nan 8.360 nan 0.000 0.458 140 A N 0.477 123.420 122.820 0.205 0.000 1.930 140 A HA -0.030 4.736 4.320 0.744 0.000 0.217 140 A C 2.377 180.099 177.584 0.231 0.000 1.175 140 A CA 1.782 53.998 52.037 0.298 0.000 0.627 140 A CB -0.837 18.507 19.000 0.573 0.000 0.815 140 A HN 0.345 nan 8.150 nan 0.000 0.443 141 A N -0.108 122.814 122.820 0.170 0.000 1.902 141 A HA -0.037 4.730 4.320 0.744 0.000 0.217 141 A C 2.115 179.744 177.584 0.075 0.000 1.181 141 A CA 1.429 53.522 52.037 0.093 0.000 0.623 141 A CB -0.623 18.412 19.000 0.058 0.000 0.818 141 A HN 0.473 nan 8.150 nan 0.000 0.443 142 L N -0.903 120.364 121.223 0.073 0.000 2.127 142 L HA -0.228 4.559 4.340 0.744 0.000 0.211 142 L C 2.237 179.141 176.870 0.057 0.000 1.089 142 L CA 1.347 56.219 54.840 0.053 0.000 0.757 142 L CB -0.423 41.664 42.059 0.046 0.000 0.899 142 L HN 0.502 nan 8.230 nan 0.000 0.434 143 Q N -0.368 119.480 119.800 0.080 0.000 2.280 143 Q HA 0.172 4.958 4.340 0.744 0.000 0.202 143 Q C 0.988 177.040 176.000 0.087 0.000 0.903 143 Q CA 0.466 56.316 55.803 0.077 0.000 0.948 143 Q CB 0.720 29.509 28.738 0.085 0.000 1.058 143 Q HN 0.536 nan 8.270 nan 0.000 0.493 144 G N 1.077 109.930 108.800 0.089 0.000 2.130 144 G HA2 -0.304 4.103 3.960 0.744 0.000 0.216 144 G HA3 -0.304 4.103 3.960 0.744 0.000 0.216 144 G C -0.823 174.162 174.900 0.143 0.000 0.999 144 G CA -0.222 44.931 45.100 0.088 0.000 0.686 144 G HN 0.373 nan 8.290 nan 0.000 0.515 145 Y N -0.029 120.276 120.300 0.008 0.000 2.361 145 Y HA 0.658 5.655 4.550 0.744 0.000 0.328 145 Y C -0.733 175.177 175.900 0.017 0.000 1.044 145 Y CA -1.349 56.735 58.100 -0.027 0.000 1.085 145 Y CB 1.583 39.996 38.460 -0.078 0.000 1.194 145 Y HN 0.131 nan 8.280 nan 0.000 0.438 146 K N 8.840 128.757 120.400 -0.806 0.000 2.619 146 K HA 0.421 5.187 4.320 0.744 0.000 0.251 146 K C -3.162 173.077 176.600 -0.603 0.000 0.987 146 K CA -1.701 54.234 56.287 -0.587 0.000 0.844 146 K CB 2.033 34.417 32.500 -0.194 0.000 1.237 146 K HN 0.466 nan 8.250 nan 0.000 0.447 147 P HA 0.185 nan 4.420 nan 0.000 0.276 147 P C -0.288 177.003 177.300 -0.015 0.000 1.261 147 P CA -0.196 62.773 63.100 -0.218 0.000 0.800 147 P CB 0.875 32.539 31.700 -0.059 0.000 1.066 148 D N -1.092 119.361 120.400 0.089 0.000 2.183 148 D HA 0.038 5.125 4.640 0.744 0.000 0.203 148 D C 0.276 176.747 176.300 0.286 0.000 0.969 148 D CA 1.505 55.597 54.000 0.154 0.000 0.842 148 D CB -0.174 40.724 40.800 0.164 0.000 0.957 148 D HN 0.268 nan 8.370 nan 0.000 0.484 149 F N -0.767 119.251 119.950 0.113 0.000 2.686 149 F HA 0.475 5.449 4.527 0.745 0.000 0.311 149 F C -1.949 173.977 175.800 0.209 0.000 1.128 149 F CA -1.377 56.707 58.000 0.140 0.000 0.946 149 F CB 1.630 40.708 39.000 0.131 0.000 1.336 149 F HN -0.261 nan 8.300 nan 0.000 0.457 150 L N 3.741 124.712 121.223 -0.420 0.000 2.543 150 L HA 0.818 5.604 4.340 0.744 0.000 0.265 150 L C -2.135 174.608 176.870 -0.210 0.000 0.945 150 L CA -0.469 54.338 54.840 -0.056 0.000 0.869 150 L CB 1.860 43.959 42.059 0.066 0.000 1.294 150 L HN 0.358 nan 8.230 nan 0.000 0.405 151 V N 2.908 122.880 119.914 0.097 0.000 2.656 151 V HA 0.822 5.389 4.120 0.744 0.000 0.307 151 V C 0.178 176.346 176.094 0.123 0.000 1.051 151 V CA 0.124 62.502 62.300 0.131 0.000 0.893 151 V CB 2.057 34.051 31.823 0.286 0.000 0.999 151 V HN 0.964 nan 8.190 nan 0.000 0.426 152 T N 1.570 116.176 114.554 0.087 0.000 2.949 152 T HA 0.523 5.320 4.350 0.744 0.000 0.287 152 T C -2.248 172.513 174.700 0.101 0.000 1.034 152 T CA -2.243 59.907 62.100 0.082 0.000 1.018 152 T CB 2.265 71.163 68.868 0.050 0.000 1.135 152 T HN 0.358 nan 8.240 nan 0.000 0.532 153 P HA 0.002 nan 4.420 nan 0.000 0.223 153 P C 0.732 178.084 177.300 0.087 0.000 1.144 153 P CA 0.753 63.913 63.100 0.100 0.000 0.783 153 P CB 0.018 31.768 31.700 0.083 0.000 0.771 154 D N -0.965 119.481 120.400 0.077 0.000 2.269 154 D HA -0.105 4.981 4.640 0.744 0.000 0.208 154 D C 1.260 177.599 176.300 0.064 0.000 0.963 154 D CA 0.955 54.994 54.000 0.065 0.000 0.864 154 D CB -0.387 40.450 40.800 0.063 0.000 0.936 154 D HN 0.248 nan 8.370 nan 0.000 0.505 155 D N 0.240 120.688 120.400 0.081 0.000 2.323 155 D HA -0.022 5.065 4.640 0.744 0.000 0.209 155 D C 1.100 177.454 176.300 0.091 0.000 0.973 155 D CA 0.356 54.410 54.000 0.091 0.000 0.874 155 D CB 1.092 41.965 40.800 0.122 0.000 0.930 155 D HN 0.167 nan 8.370 nan 0.000 0.521 156 V N -2.829 117.144 119.914 0.099 0.000 3.155 156 V HA 0.381 4.948 4.120 0.744 0.000 0.313 156 V C -2.120 174.004 176.094 0.051 0.000 1.162 156 V CA -1.672 60.682 62.300 0.090 0.000 1.048 156 V CB 1.275 33.219 31.823 0.201 0.000 1.092 156 V HN -0.372 nan 8.190 nan 0.000 0.447 157 P HA 0.196 nan 4.420 nan 0.000 0.219 157 P C 0.181 177.495 177.300 0.024 0.000 1.146 157 P CA 2.073 65.124 63.100 -0.082 0.000 0.808 157 P CB 0.078 31.584 31.700 -0.322 0.000 0.779 158 A N -2.274 120.662 122.820 0.193 0.000 2.590 158 A HA 0.572 5.338 4.320 0.744 0.000 0.294 158 A C 0.122 177.825 177.584 0.197 0.000 1.046 158 A CA -0.260 51.850 52.037 0.122 0.000 0.684 158 A CB 0.318 19.250 19.000 -0.112 0.000 1.279 158 A HN 0.097 nan 8.150 nan 0.000 0.415 159 G N -0.019 108.870 108.800 0.147 0.000 2.504 159 G HA2 0.517 4.923 3.960 0.744 0.000 0.257 159 G HA3 0.517 4.923 3.960 0.744 0.000 0.257 159 G C 0.120 175.093 174.900 0.122 0.000 1.451 159 G CA -0.800 44.374 45.100 0.123 0.000 1.059 159 G HN 0.933 nan 8.290 nan 0.000 0.550 160 R N 0.138 120.657 120.500 0.031 0.000 2.811 160 R HA 0.101 4.888 4.340 0.744 0.000 0.265 160 R C -1.663 174.579 176.300 -0.096 0.000 1.026 160 R CA -0.728 55.334 56.100 -0.063 0.000 1.142 160 R CB 0.349 30.606 30.300 -0.072 0.000 1.027 160 R HN 0.243 nan 8.270 nan 0.000 0.465 161 P HA -0.032 nan 4.420 nan 0.000 0.245 161 P C -0.724 176.269 177.300 -0.513 0.000 1.212 161 P CA 0.450 63.322 63.100 -0.379 0.000 0.774 161 P CB 0.117 31.563 31.700 -0.423 0.000 0.999 162 Y N 1.579 121.625 120.300 -0.424 0.000 2.497 162 Y HA 0.093 5.089 4.550 0.743 0.000 0.334 162 Y C -0.697 174.712 175.900 -0.818 0.000 1.199 162 Y CA -1.913 55.694 58.100 -0.821 0.000 1.425 162 Y CB -0.204 37.575 38.460 -1.135 0.000 1.291 162 Y HN -0.002 nan 8.280 nan 0.000 0.562 163 P HA -0.057 nan 4.420 nan 0.000 0.253 163 P C 0.429 177.304 177.300 -0.708 0.000 1.260 163 P CA 0.615 63.254 63.100 -0.768 0.000 0.800 163 P CB -0.061 31.122 31.700 -0.863 0.000 1.162 164 W N 0.474 121.596 121.300 -0.297 0.000 2.333 164 W HA -0.141 4.965 4.660 0.744 0.000 0.316 164 W C 2.501 178.985 176.519 -0.059 0.000 1.215 164 W CA 0.253 57.499 57.345 -0.165 0.000 1.278 164 W CB -1.279 28.156 29.460 -0.041 0.000 1.154 164 W HN -0.143 nan 8.180 nan 0.000 0.486 165 M N -0.402 119.314 119.600 0.194 0.000 2.149 165 M HA -0.218 4.708 4.480 0.744 0.000 0.261 165 M C 2.028 178.434 176.300 0.177 0.000 1.064 165 M CA 1.417 56.828 55.300 0.186 0.000 1.102 165 M CB -0.948 31.744 32.600 0.154 0.000 1.369 165 M HN 0.124 nan 8.290 nan 0.000 0.408 166 C N -0.828 118.523 119.300 0.085 0.000 2.440 166 C HA -0.138 4.769 4.460 0.744 0.000 0.278 166 C C 2.628 177.780 174.990 0.269 0.000 1.295 166 C CA 0.318 59.414 59.018 0.131 0.000 1.738 166 C CB -1.063 26.706 27.740 0.049 0.000 1.987 166 C HN 0.466 nan 8.230 nan 0.000 0.492 167 Y N 1.430 121.833 120.300 0.172 0.000 2.274 167 Y HA -0.123 4.875 4.550 0.746 0.000 0.290 167 Y C 2.462 178.437 175.900 0.125 0.000 1.145 167 Y CA 1.146 59.339 58.100 0.155 0.000 1.203 167 Y CB -0.912 37.671 38.460 0.205 0.000 0.984 167 Y HN 0.405 nan 8.280 nan 0.000 0.533 168 K N 0.164 120.749 120.400 0.310 0.000 2.155 168 K HA -0.118 4.648 4.320 0.744 0.000 0.203 168 K C 1.880 178.568 176.600 0.146 0.000 1.052 168 K CA 0.840 57.256 56.287 0.215 0.000 0.948 168 K CB -0.019 32.631 32.500 0.250 0.000 0.728 168 K HN 0.216 nan 8.250 nan 0.000 0.448 169 N N 0.689 119.515 118.700 0.210 0.000 2.058 169 N HA -0.175 5.011 4.740 0.744 0.000 0.191 169 N C 1.798 177.342 175.510 0.057 0.000 1.037 169 N CA 1.451 54.606 53.050 0.175 0.000 0.848 169 N CB -0.222 38.415 38.487 0.251 0.000 1.021 169 N HN 0.256 nan 8.380 nan 0.000 0.422 170 A N 1.669 124.561 122.820 0.119 0.000 1.892 170 A HA -0.190 4.577 4.320 0.744 0.000 0.218 170 A C 2.357 179.969 177.584 0.046 0.000 1.188 170 A CA 1.536 53.634 52.037 0.102 0.000 0.631 170 A CB -0.650 18.437 19.000 0.145 0.000 0.822 170 A HN 0.248 nan 8.150 nan 0.000 0.447 171 M N -1.631 117.985 119.600 0.026 0.000 2.065 171 M HA -0.205 4.722 4.480 0.744 0.000 0.259 171 M C 2.133 178.379 176.300 -0.090 0.000 1.069 171 M CA 2.130 57.419 55.300 -0.018 0.000 1.110 171 M CB -0.273 32.322 32.600 -0.008 0.000 1.328 171 M HN 0.379 nan 8.290 nan 0.000 0.405 172 E N -0.026 120.034 120.200 -0.232 0.000 2.347 172 E HA -0.014 4.783 4.350 0.744 0.000 0.196 172 E C 1.629 178.059 176.600 -0.283 0.000 1.008 172 E CA 0.711 56.871 56.400 -0.399 0.000 0.852 172 E CB -0.025 29.049 29.700 -1.044 0.000 0.783 172 E HN 0.464 nan 8.360 nan 0.000 0.505 173 L N -1.841 119.283 121.223 -0.164 0.000 2.463 173 L HA 0.236 5.023 4.340 0.744 0.000 0.219 173 L C 1.195 178.070 176.870 0.008 0.000 1.088 173 L CA 0.371 55.182 54.840 -0.047 0.000 0.849 173 L CB 0.182 42.249 42.059 0.014 0.000 1.012 173 L HN 0.270 nan 8.230 nan 0.000 0.468 174 G N 1.125 109.941 108.800 0.026 0.000 2.182 174 G HA2 -0.218 4.188 3.960 0.744 0.000 0.248 174 G HA3 -0.218 4.188 3.960 0.744 0.000 0.248 174 G C -0.166 174.812 174.900 0.130 0.000 1.042 174 G CA 0.079 45.233 45.100 0.089 0.000 0.775 174 G HN 0.108 nan 8.290 nan 0.000 0.501 175 V N 0.826 120.814 119.914 0.124 0.000 2.448 175 V HA 0.818 5.384 4.120 0.744 0.000 0.295 175 V C -0.055 176.127 176.094 0.148 0.000 1.025 175 V CA -0.456 61.894 62.300 0.085 0.000 0.859 175 V CB 1.125 32.997 31.823 0.081 0.000 0.988 175 V HN 0.839 nan 8.190 nan 0.000 0.431 176 Y N 3.741 124.031 120.300 -0.017 0.000 2.592 176 Y HA 0.839 5.836 4.550 0.744 0.000 0.334 176 Y C -3.253 172.436 175.900 -0.352 0.000 1.136 176 Y CA -2.854 55.177 58.100 -0.116 0.000 1.042 176 Y CB 1.078 39.479 38.460 -0.099 0.000 1.325 176 Y HN 0.409 nan 8.280 nan 0.000 0.457 177 P HA 0.186 nan 4.420 nan 0.000 0.286 177 P C 0.852 178.127 177.300 -0.042 0.000 1.293 177 P CA -0.563 62.474 63.100 -0.105 0.000 0.770 177 P CB 0.624 32.240 31.700 -0.140 0.000 1.206 178 M N 0.591 120.202 119.600 0.019 0.000 2.279 178 M HA -0.109 4.817 4.480 0.744 0.000 0.264 178 M C 1.383 177.739 176.300 0.095 0.000 1.062 178 M CA 1.534 56.879 55.300 0.076 0.000 1.099 178 M CB -1.631 31.022 32.600 0.089 0.000 1.394 178 M HN 0.432 nan 8.290 nan 0.000 0.426 179 N N -0.401 118.344 118.700 0.075 0.000 2.571 179 N HA -0.166 5.021 4.740 0.744 0.000 0.189 179 N C 0.704 176.491 175.510 0.463 0.000 1.154 179 N CA 0.679 53.817 53.050 0.146 0.000 0.907 179 N CB -0.674 37.868 38.487 0.092 0.000 0.977 179 N HN 0.584 nan 8.380 nan 0.000 0.449 180 H N -0.412 118.755 119.070 0.161 0.000 2.519 180 H HA 0.348 5.350 4.556 0.744 0.000 0.289 180 H C 0.092 175.495 175.328 0.124 0.000 1.040 180 H CA -0.237 55.886 56.048 0.125 0.000 1.165 180 H CB 0.441 30.222 29.762 0.032 0.000 1.462 180 H HN 0.144 nan 8.280 nan 0.000 0.555 181 M N 1.058 120.832 119.600 0.291 0.000 2.550 181 M HA 0.403 5.329 4.480 0.744 0.000 0.292 181 M C -1.147 175.289 176.300 0.227 0.000 1.221 181 M CA -0.671 54.749 55.300 0.199 0.000 0.873 181 M CB 3.458 36.153 32.600 0.158 0.000 1.727 181 M HN -0.037 nan 8.290 nan 0.000 0.459 182 I N 1.808 122.452 120.570 0.124 0.000 2.474 182 I HA 0.453 5.070 4.170 0.744 0.000 0.294 182 I C -0.415 175.697 176.117 -0.009 0.000 1.005 182 I CA -0.937 60.424 61.300 0.102 0.000 1.113 182 I CB 1.900 39.904 38.000 0.006 0.000 1.289 182 I HN 0.405 nan 8.210 nan 0.000 0.436 183 K N 5.625 126.032 120.400 0.011 0.000 2.235 183 K HA 0.583 5.349 4.320 0.744 0.000 0.266 183 K C -1.434 175.101 176.600 -0.108 0.000 0.980 183 K CA -0.586 55.667 56.287 -0.056 0.000 0.849 183 K CB 1.679 34.169 32.500 -0.017 0.000 1.098 183 K HN 0.354 nan 8.250 nan 0.000 0.445 184 V N 3.050 122.848 119.914 -0.193 0.000 2.444 184 V HA 0.730 5.296 4.120 0.744 0.000 0.294 184 V C 0.426 176.459 176.094 -0.102 0.000 1.022 184 V CA -0.732 61.461 62.300 -0.179 0.000 0.850 184 V CB 1.530 33.192 31.823 -0.269 0.000 0.992 184 V HN 0.872 nan 8.190 nan 0.000 0.426 185 G N 2.437 111.155 108.800 -0.136 0.000 2.766 185 G HA2 0.635 5.041 3.960 0.744 0.000 0.288 185 G HA3 0.635 5.041 3.960 0.744 0.000 0.288 185 G C -0.457 174.347 174.900 -0.161 0.000 1.408 185 G CA 0.040 45.080 45.100 -0.101 0.000 0.852 185 G HN 0.606 nan 8.290 nan 0.000 0.487 186 D N -1.633 118.741 120.400 -0.044 0.000 2.520 186 D HA 0.096 5.182 4.640 0.744 0.000 0.223 186 D C 0.696 177.147 176.300 0.253 0.000 1.186 186 D CA 0.408 54.471 54.000 0.105 0.000 0.821 186 D CB 0.661 41.518 40.800 0.095 0.000 1.072 186 D HN 0.545 nan 8.370 nan 0.000 0.518 187 T N -3.173 111.464 114.554 0.139 0.000 2.926 187 T HA 0.400 5.196 4.350 0.744 0.000 0.289 187 T C 1.282 176.066 174.700 0.140 0.000 1.054 187 T CA -0.546 61.645 62.100 0.150 0.000 1.015 187 T CB 1.912 70.806 68.868 0.043 0.000 1.167 187 T HN -0.246 nan 8.240 nan 0.000 0.526 188 V N 1.590 121.563 119.914 0.098 0.000 2.407 188 V HA -0.138 4.429 4.120 0.744 0.000 0.248 188 V C 3.063 179.137 176.094 -0.032 0.000 1.055 188 V CA 2.463 64.793 62.300 0.050 0.000 1.049 188 V CB -1.007 30.814 31.823 -0.003 0.000 0.662 188 V HN 1.083 nan 8.190 nan 0.000 0.455 189 S N -0.844 114.823 115.700 -0.056 0.000 2.447 189 S HA -0.203 4.713 4.470 0.744 0.000 0.233 189 S C 1.635 176.180 174.600 -0.092 0.000 1.006 189 S CA 1.326 59.470 58.200 -0.093 0.000 0.957 189 S CB -0.383 62.759 63.200 -0.096 0.000 0.773 189 S HN 0.599 nan 8.310 nan 0.000 0.507 190 D N 1.300 121.658 120.400 -0.069 0.000 2.149 190 D HA 0.009 5.095 4.640 0.744 0.000 0.201 190 D C 1.953 178.183 176.300 -0.117 0.000 0.972 190 D CA 1.081 55.033 54.000 -0.080 0.000 0.835 190 D CB -0.122 40.632 40.800 -0.076 0.000 0.966 190 D HN 0.367 nan 8.370 nan 0.000 0.476 191 M N 0.639 120.161 119.600 -0.131 0.000 2.175 191 M HA -0.071 4.855 4.480 0.744 0.000 0.264 191 M C 1.973 178.184 176.300 -0.148 0.000 1.063 191 M CA 1.075 56.283 55.300 -0.152 0.000 1.119 191 M CB -0.736 31.786 32.600 -0.130 0.000 1.377 191 M HN -0.057 nan 8.290 nan 0.000 0.415 192 K N 0.021 120.335 120.400 -0.143 0.000 2.148 192 K HA -0.151 4.615 4.320 0.744 0.000 0.204 192 K C 2.012 178.496 176.600 -0.193 0.000 1.050 192 K CA 0.983 57.167 56.287 -0.171 0.000 0.942 192 K CB -0.066 32.325 32.500 -0.182 0.000 0.724 192 K HN 0.413 nan 8.250 nan 0.000 0.446 193 E N 0.401 120.495 120.200 -0.176 0.000 2.047 193 E HA -0.143 4.654 4.350 0.744 0.000 0.191 193 E C 2.106 178.615 176.600 -0.150 0.000 0.987 193 E CA 1.194 57.484 56.400 -0.183 0.000 0.799 193 E CB -0.118 29.501 29.700 -0.136 0.000 0.752 193 E HN 0.345 nan 8.360 nan 0.000 0.449 194 G N 1.224 109.957 108.800 -0.112 0.000 2.440 194 G HA2 -0.267 4.139 3.960 0.744 0.000 0.218 194 G HA3 -0.267 4.139 3.960 0.744 0.000 0.218 194 G C 1.676 176.532 174.900 -0.074 0.000 1.154 194 G CA 0.538 45.595 45.100 -0.071 0.000 0.767 194 G HN 0.104 nan 8.290 nan 0.000 0.552 195 R N 0.667 121.094 120.500 -0.121 0.000 2.073 195 R HA 0.015 4.802 4.340 0.744 0.000 0.229 195 R C 2.221 178.454 176.300 -0.112 0.000 1.120 195 R CA 0.878 56.901 56.100 -0.129 0.000 0.967 195 R CB -1.037 29.154 30.300 -0.182 0.000 0.862 195 R HN 0.303 nan 8.270 nan 0.000 0.436 196 N N 1.124 119.734 118.700 -0.150 0.000 2.364 196 N HA -0.083 5.104 4.740 0.744 0.000 0.183 196 N C 1.276 176.720 175.510 -0.110 0.000 1.022 196 N CA 1.196 54.150 53.050 -0.161 0.000 0.883 196 N CB -0.068 38.258 38.487 -0.269 0.000 0.965 196 N HN 0.213 nan 8.380 nan 0.000 0.438 197 A N -0.135 122.629 122.820 -0.094 0.000 2.251 197 A HA 0.408 5.174 4.320 0.744 0.000 0.209 197 A C 1.487 179.152 177.584 0.134 0.000 1.187 197 A CA 0.619 52.669 52.037 0.022 0.000 0.823 197 A CB -0.329 18.648 19.000 -0.039 0.000 0.846 197 A HN 0.257 nan 8.150 nan 0.000 0.486 198 G N -0.383 108.436 108.800 0.032 0.000 2.179 198 G HA2 -0.293 4.114 3.960 0.744 0.000 0.257 198 G HA3 -0.293 4.114 3.960 0.744 0.000 0.257 198 G C 0.152 175.013 174.900 -0.066 0.000 1.010 198 G CA 0.783 45.876 45.100 -0.013 0.000 0.736 198 G HN 0.760 nan 8.290 nan 0.000 0.513 199 M N -2.142 117.440 119.600 -0.030 0.000 2.654 199 M HA 0.680 5.607 4.480 0.744 0.000 0.310 199 M C -0.008 176.283 176.300 -0.014 0.000 1.211 199 M CA -1.283 53.998 55.300 -0.032 0.000 0.947 199 M CB 0.980 33.626 32.600 0.077 0.000 1.647 199 M HN 0.033 nan 8.290 nan 0.000 0.481 200 W N 1.038 122.406 121.300 0.113 0.000 2.308 200 W HA 0.260 5.366 4.660 0.744 0.000 0.324 200 W C -0.255 176.415 176.519 0.251 0.000 1.387 200 W CA 0.183 57.619 57.345 0.152 0.000 1.250 200 W CB 0.323 29.818 29.460 0.058 0.000 1.257 200 W HN 0.465 nan 8.180 nan 0.000 0.554 201 T N 3.612 118.569 114.554 0.671 0.000 2.770 201 T HA 0.491 5.287 4.350 0.744 0.000 0.283 201 T C -0.511 174.299 174.700 0.184 0.000 0.988 201 T CA -0.643 61.599 62.100 0.236 0.000 0.957 201 T CB 0.946 69.807 68.868 -0.013 0.000 0.930 201 T HN 0.061 nan 8.240 nan 0.000 0.443 202 V N 2.491 122.440 119.914 0.059 0.000 2.555 202 V HA 0.811 5.377 4.120 0.744 0.000 0.302 202 V C 0.565 176.533 176.094 -0.211 0.000 1.038 202 V CA -0.845 61.457 62.300 0.003 0.000 0.887 202 V CB 2.049 33.881 31.823 0.016 0.000 0.991 202 V HN 1.008 nan 8.190 nan 0.000 0.434 203 G N 2.782 111.390 108.800 -0.321 0.000 2.416 203 G HA2 0.624 5.030 3.960 0.744 0.000 0.324 203 G HA3 0.624 5.030 3.960 0.744 0.000 0.324 203 G C -0.947 173.785 174.900 -0.281 0.000 1.194 203 G CA -0.471 44.144 45.100 -0.808 0.000 0.922 203 G HN 0.590 nan 8.290 nan 0.000 0.467 204 V N 3.330 123.161 119.914 -0.138 0.000 2.427 204 V HA 0.355 4.921 4.120 0.744 0.000 0.286 204 V C 0.799 177.098 176.094 0.341 0.000 1.034 204 V CA -0.535 61.831 62.300 0.109 0.000 0.893 204 V CB 1.348 33.198 31.823 0.044 0.000 0.982 204 V HN 0.752 nan 8.190 nan 0.000 0.452 205 I N 3.037 123.759 120.570 0.253 0.000 2.522 205 I HA 0.113 4.730 4.170 0.744 0.000 0.240 205 I C 0.685 176.825 176.117 0.039 0.000 1.078 205 I CA 0.371 61.767 61.300 0.159 0.000 1.422 205 I CB 0.121 38.178 38.000 0.095 0.000 1.188 205 I HN 0.395 nan 8.210 nan 0.000 0.442 206 L N 2.186 123.423 121.223 0.024 0.000 2.462 206 L HA 0.152 4.938 4.340 0.744 0.000 0.272 206 L C 1.151 177.854 176.870 -0.278 0.000 1.166 206 L CA 0.617 55.445 54.840 -0.019 0.000 0.880 206 L CB -0.019 42.094 42.059 0.089 0.000 1.142 206 L HN 0.636 nan 8.230 nan 0.000 0.473 207 G N 1.860 110.291 108.800 -0.615 0.000 2.176 207 G HA2 -0.286 4.120 3.960 0.744 0.000 0.253 207 G HA3 -0.286 4.120 3.960 0.744 0.000 0.253 207 G C 0.330 174.956 174.900 -0.457 0.000 0.979 207 G CA 0.267 44.598 45.100 -1.282 0.000 0.641 207 G HN 0.762 nan 8.290 nan 0.000 0.530 208 S N -0.425 115.154 115.700 -0.201 0.000 2.614 208 S HA 0.673 5.589 4.470 0.744 0.000 0.265 208 S C 1.489 176.048 174.600 -0.068 0.000 1.303 208 S CA 0.881 59.047 58.200 -0.057 0.000 1.000 208 S CB 1.827 65.076 63.200 0.083 0.000 0.935 208 S HN 1.117 nan 8.310 nan 0.000 0.551 209 S N 0.455 116.132 115.700 -0.038 0.000 2.387 209 S HA -0.094 4.822 4.470 0.744 0.000 0.226 209 S C 1.643 176.198 174.600 -0.075 0.000 1.026 209 S CA 0.962 59.114 58.200 -0.080 0.000 0.972 209 S CB -0.768 62.409 63.200 -0.039 0.000 0.814 209 S HN 0.723 nan 8.310 nan 0.000 0.477 210 E N 1.228 121.400 120.200 -0.047 0.000 2.160 210 E HA -0.078 4.718 4.350 0.744 0.000 0.195 210 E C 2.028 178.556 176.600 -0.120 0.000 0.991 210 E CA 0.688 57.024 56.400 -0.107 0.000 0.810 210 E CB -0.473 29.098 29.700 -0.214 0.000 0.742 210 E HN 0.486 nan 8.360 nan 0.000 0.466 211 L N -0.337 120.829 121.223 -0.095 0.000 2.095 211 L HA -0.023 4.763 4.340 0.744 0.000 0.204 211 L C 1.184 178.046 176.870 -0.015 0.000 1.080 211 L CA 1.205 56.013 54.840 -0.054 0.000 0.759 211 L CB -0.388 41.659 42.059 -0.021 0.000 0.914 211 L HN 0.355 nan 8.230 nan 0.000 0.439 212 G N 0.715 109.493 108.800 -0.037 0.000 2.221 212 G HA2 -0.276 4.131 3.960 0.744 0.000 0.265 212 G HA3 -0.276 4.131 3.960 0.744 0.000 0.265 212 G C -0.027 174.970 174.900 0.161 0.000 1.041 212 G CA 0.306 45.368 45.100 -0.063 0.000 0.807 212 G HN 0.300 nan 8.290 nan 0.000 0.502 213 L N 0.327 121.708 121.223 0.263 0.000 2.330 213 L HA 0.715 5.502 4.340 0.744 0.000 0.271 213 L C 1.268 178.510 176.870 0.619 0.000 1.013 213 L CA -0.528 54.553 54.840 0.402 0.000 0.816 213 L CB 1.828 44.042 42.059 0.259 0.000 1.287 213 L HN 0.354 nan 8.230 nan 0.000 0.435 214 T N -3.109 111.694 114.554 0.416 0.000 2.847 214 T HA 0.201 4.998 4.350 0.744 0.000 0.279 214 T C 0.814 175.542 174.700 0.047 0.000 0.984 214 T CA -0.614 61.630 62.100 0.239 0.000 0.988 214 T CB 1.382 70.187 68.868 -0.106 0.000 1.040 214 T HN 0.643 nan 8.240 nan 0.000 0.528 215 E N 0.019 119.999 120.200 -0.366 0.000 2.058 215 E HA -0.192 4.605 4.350 0.744 0.000 0.194 215 E C 2.057 178.530 176.600 -0.213 0.000 0.997 215 E CA 1.219 57.263 56.400 -0.593 0.000 0.801 215 E CB -0.072 29.215 29.700 -0.688 0.000 0.746 215 E HN 0.825 nan 8.360 nan 0.000 0.450 216 E N 1.007 121.116 120.200 -0.151 0.000 2.085 216 E HA -0.256 4.540 4.350 0.744 0.000 0.194 216 E C 1.792 178.369 176.600 -0.038 0.000 0.994 216 E CA 1.245 57.594 56.400 -0.084 0.000 0.801 216 E CB 0.046 29.699 29.700 -0.078 0.000 0.743 216 E HN 0.309 nan 8.360 nan 0.000 0.453 217 E N -0.221 119.971 120.200 -0.012 0.000 2.153 217 E HA -0.153 4.643 4.350 0.744 0.000 0.194 217 E C 2.182 178.810 176.600 0.046 0.000 0.988 217 E CA 1.155 57.573 56.400 0.029 0.000 0.811 217 E CB 0.142 29.883 29.700 0.068 0.000 0.746 217 E HN 0.144 nan 8.360 nan 0.000 0.466 218 V N 1.350 121.300 119.914 0.060 0.000 2.379 218 V HA -0.214 4.352 4.120 0.744 0.000 0.245 218 V C 1.888 178.006 176.094 0.040 0.000 1.044 218 V CA 1.775 64.122 62.300 0.079 0.000 1.036 218 V CB -0.357 31.553 31.823 0.144 0.000 0.664 218 V HN 0.217 nan 8.190 nan 0.000 0.453 219 E N 0.408 120.612 120.200 0.007 0.000 2.204 219 E HA -0.175 4.621 4.350 0.744 0.000 0.194 219 E C 1.491 178.091 176.600 0.001 0.000 0.989 219 E CA 1.422 57.821 56.400 -0.002 0.000 0.824 219 E CB -0.146 29.538 29.700 -0.027 0.000 0.756 219 E HN 0.651 nan 8.360 nan 0.000 0.477 220 N N -0.425 118.276 118.700 0.002 0.000 2.236 220 N HA 0.115 5.302 4.740 0.744 0.000 0.196 220 N C 0.036 175.552 175.510 0.011 0.000 1.114 220 N CA -0.107 52.944 53.050 0.003 0.000 0.859 220 N CB 0.458 38.943 38.487 -0.004 0.000 0.982 220 N HN 0.048 nan 8.380 nan 0.000 0.493 221 M N 1.111 120.723 119.600 0.019 0.000 2.242 221 M HA 0.047 4.974 4.480 0.744 0.000 0.344 221 M C -0.453 175.859 176.300 0.019 0.000 1.140 221 M CA -0.354 54.960 55.300 0.023 0.000 1.160 221 M CB 0.669 33.289 32.600 0.034 0.000 1.491 221 M HN 0.037 nan 8.290 nan 0.000 0.459 222 D N 2.122 122.532 120.400 0.017 0.000 2.450 222 D HA 0.014 5.100 4.640 0.744 0.000 0.247 222 D C 0.609 176.919 176.300 0.016 0.000 1.162 222 D CA 0.418 54.426 54.000 0.014 0.000 0.879 222 D CB 0.957 41.764 40.800 0.012 0.000 1.163 222 D HN 0.646 nan 8.370 nan 0.000 0.472 223 S N 2.166 117.875 115.700 0.015 0.000 2.381 223 S HA -0.218 4.698 4.470 0.744 0.000 0.230 223 S C 1.946 176.555 174.600 0.015 0.000 1.052 223 S CA 1.282 59.492 58.200 0.016 0.000 1.068 223 S CB -0.206 63.003 63.200 0.014 0.000 0.918 223 S HN 0.522 nan 8.310 nan 0.000 0.448 224 V N 1.336 121.257 119.914 0.012 0.000 2.295 224 V HA -0.180 4.387 4.120 0.744 0.000 0.246 224 V C 2.444 178.544 176.094 0.010 0.000 1.049 224 V CA 2.003 64.308 62.300 0.010 0.000 1.024 224 V CB -0.598 31.230 31.823 0.008 0.000 0.648 224 V HN 0.530 nan 8.190 nan 0.000 0.447 225 E N -0.272 119.934 120.200 0.011 0.000 2.110 225 E HA -0.266 4.531 4.350 0.744 0.000 0.193 225 E C 2.165 178.773 176.600 0.014 0.000 0.988 225 E CA 1.439 57.846 56.400 0.011 0.000 0.804 225 E CB -0.097 29.611 29.700 0.014 0.000 0.745 225 E HN 0.431 nan 8.360 nan 0.000 0.458 226 L N 1.328 122.563 121.223 0.019 0.000 1.994 226 L HA -0.155 4.631 4.340 0.744 0.000 0.208 226 L C 2.269 179.149 176.870 0.017 0.000 1.071 226 L CA 1.776 56.631 54.840 0.024 0.000 0.745 226 L CB -0.370 41.708 42.059 0.032 0.000 0.892 226 L HN -0.004 nan 8.230 nan 0.000 0.431 227 R N -0.493 120.016 120.500 0.015 0.000 2.127 227 R HA -0.179 4.607 4.340 0.744 0.000 0.238 227 R C 2.165 178.466 176.300 0.001 0.000 1.134 227 R CA 1.651 57.758 56.100 0.010 0.000 0.975 227 R CB -0.357 29.950 30.300 0.011 0.000 0.865 227 R HN 0.542 nan 8.270 nan 0.000 0.447 228 E N 0.614 120.814 120.200 -0.000 0.000 2.051 228 E HA -0.170 4.626 4.350 0.744 0.000 0.192 228 E C 1.851 178.441 176.600 -0.017 0.000 0.991 228 E CA 1.199 57.595 56.400 -0.007 0.000 0.799 228 E CB 0.118 29.815 29.700 -0.005 0.000 0.748 228 E HN 0.250 nan 8.360 nan 0.000 0.449 229 K N 0.297 120.690 120.400 -0.012 0.000 2.148 229 K HA -0.085 4.681 4.320 0.744 0.000 0.204 229 K C 2.102 178.678 176.600 -0.040 0.000 1.050 229 K CA 0.800 57.074 56.287 -0.023 0.000 0.942 229 K CB -0.018 32.479 32.500 -0.006 0.000 0.724 229 K HN 0.150 nan 8.250 nan 0.000 0.446 230 I N 1.258 121.813 120.570 -0.024 0.000 2.202 230 I HA -0.238 4.378 4.170 0.744 0.000 0.242 230 I C 2.073 178.161 176.117 -0.047 0.000 1.091 230 I CA 1.109 62.392 61.300 -0.028 0.000 1.368 230 I CB -0.119 37.882 38.000 0.002 0.000 1.058 230 I HN 0.127 nan 8.210 nan 0.000 0.410 231 E N 0.445 120.624 120.200 -0.034 0.000 2.150 231 E HA -0.120 4.677 4.350 0.744 0.000 0.193 231 E C 2.406 178.968 176.600 -0.064 0.000 0.985 231 E CA 0.869 57.247 56.400 -0.036 0.000 0.814 231 E CB -0.448 29.240 29.700 -0.020 0.000 0.752 231 E HN 0.309 nan 8.360 nan 0.000 0.466 232 V N 1.001 120.871 119.914 -0.073 0.000 2.343 232 V HA -0.221 4.345 4.120 0.744 0.000 0.247 232 V C 2.508 178.507 176.094 -0.158 0.000 1.051 232 V CA 1.385 63.630 62.300 -0.093 0.000 1.036 232 V CB -0.493 31.282 31.823 -0.081 0.000 0.654 232 V HN 0.075 nan 8.190 nan 0.000 0.451 233 V N -0.171 119.617 119.914 -0.211 0.000 2.358 233 V HA -0.252 4.315 4.120 0.744 0.000 0.246 233 V C 2.530 178.329 176.094 -0.492 0.000 1.047 233 V CA 2.337 64.388 62.300 -0.415 0.000 1.035 233 V CB -0.786 30.785 31.823 -0.420 0.000 0.658 233 V HN 0.484 nan 8.190 nan 0.000 0.452 234 R N 0.515 120.881 120.500 -0.224 0.000 2.091 234 R HA -0.211 4.575 4.340 0.744 0.000 0.238 234 R C 2.341 178.626 176.300 -0.024 0.000 1.136 234 R CA 2.057 58.125 56.100 -0.054 0.000 0.959 234 R CB -0.473 29.833 30.300 0.009 0.000 0.856 234 R HN 0.653 nan 8.270 nan 0.000 0.437 235 N N 0.536 119.199 118.700 -0.063 0.000 2.142 235 N HA -0.226 4.960 4.740 0.744 0.000 0.186 235 N C 1.961 177.445 175.510 -0.044 0.000 1.023 235 N CA 1.160 54.186 53.050 -0.040 0.000 0.852 235 N CB -0.070 38.389 38.487 -0.047 0.000 0.998 235 N HN 0.238 nan 8.380 nan 0.000 0.424 236 R N -0.520 119.916 120.500 -0.108 0.000 2.083 236 R HA -0.129 4.658 4.340 0.744 0.000 0.237 236 R C 2.026 178.341 176.300 0.025 0.000 1.137 236 R CA 1.367 57.409 56.100 -0.096 0.000 0.951 236 R CB -0.304 29.881 30.300 -0.190 0.000 0.851 236 R HN 0.141 nan 8.270 nan 0.000 0.434 237 F N 0.285 120.205 119.950 -0.050 0.000 2.095 237 F HA -0.183 4.790 4.527 0.743 0.000 0.298 237 F C 2.414 178.173 175.800 -0.069 0.000 1.104 237 F CA 0.887 58.855 58.000 -0.055 0.000 1.232 237 F CB -1.055 37.924 39.000 -0.036 0.000 0.987 237 F HN -0.145 nan 8.300 nan 0.000 0.475 238 V N 0.035 120.036 119.914 0.145 0.000 2.255 238 V HA -0.290 4.276 4.120 0.744 0.000 0.247 238 V C 2.205 178.294 176.094 -0.009 0.000 1.051 238 V CA 2.079 64.399 62.300 0.034 0.000 1.018 238 V CB -0.666 31.167 31.823 0.017 0.000 0.641 238 V HN 0.306 nan 8.190 nan 0.000 0.445 239 E N 0.093 120.289 120.200 -0.007 0.000 2.209 239 E HA -0.179 4.617 4.350 0.744 0.000 0.196 239 E C 1.383 177.959 176.600 -0.039 0.000 0.993 239 E CA 1.021 57.404 56.400 -0.029 0.000 0.819 239 E CB -0.166 29.515 29.700 -0.031 0.000 0.745 239 E HN 0.596 nan 8.360 nan 0.000 0.477 240 N N -0.721 117.966 118.700 -0.022 0.000 2.276 240 N HA 0.040 5.226 4.740 0.744 0.000 0.212 240 N C 0.676 176.136 175.510 -0.084 0.000 1.127 240 N CA 0.708 53.733 53.050 -0.043 0.000 0.834 240 N CB 1.563 40.041 38.487 -0.014 0.000 1.014 240 N HN 0.266 nan 8.380 nan 0.000 0.491 241 G N 0.327 109.062 108.800 -0.109 0.000 2.253 241 G HA2 -0.233 4.173 3.960 0.744 0.000 0.209 241 G HA3 -0.233 4.173 3.960 0.744 0.000 0.209 241 G C 0.308 175.040 174.900 -0.279 0.000 0.997 241 G CA -0.103 44.881 45.100 -0.193 0.000 0.640 241 G HN 0.506 nan 8.290 nan 0.000 0.496 242 A N 0.080 122.791 122.820 -0.182 0.000 2.567 242 A HA 0.470 5.236 4.320 0.744 0.000 0.240 242 A C 0.923 178.376 177.584 -0.218 0.000 1.053 242 A CA 1.553 53.483 52.037 -0.179 0.000 0.755 242 A CB -0.095 18.861 19.000 -0.074 0.000 0.978 242 A HN 0.660 nan 8.150 nan 0.000 0.507 243 H N 1.136 120.150 119.070 -0.094 0.000 2.415 243 H HA 0.244 5.247 4.556 0.745 0.000 0.297 243 H C -0.419 174.517 175.328 -0.653 0.000 1.048 243 H CA 1.466 57.339 56.048 -0.292 0.000 1.365 243 H CB 0.200 29.928 29.762 -0.056 0.000 1.421 243 H HN 0.645 nan 8.280 nan 0.000 0.533 244 F N -0.463 119.557 119.950 0.116 0.000 2.613 244 F HA 0.380 5.353 4.527 0.744 0.000 0.314 244 F C -0.360 175.440 175.800 0.001 0.000 1.075 244 F CA -1.098 56.917 58.000 0.025 0.000 0.945 244 F CB 2.166 41.156 39.000 -0.017 0.000 1.310 244 F HN -0.237 nan 8.300 nan 0.000 0.467 245 T N 0.715 115.404 114.554 0.225 0.000 2.879 245 T HA 0.797 5.593 4.350 0.744 0.000 0.290 245 T C -0.939 173.846 174.700 0.143 0.000 0.993 245 T CA -0.642 61.562 62.100 0.174 0.000 0.975 245 T CB 1.255 70.246 68.868 0.206 0.000 0.981 245 T HN 0.696 nan 8.240 nan 0.000 0.439 246 I N -0.164 120.476 120.570 0.118 0.000 2.689 246 I HA 0.580 5.197 4.170 0.744 0.000 0.299 246 I C 0.648 176.824 176.117 0.098 0.000 1.059 246 I CA -1.127 60.223 61.300 0.082 0.000 1.055 246 I CB 2.531 40.557 38.000 0.043 0.000 1.243 246 I HN 0.607 nan 8.210 nan 0.000 0.425 247 E N 2.052 122.298 120.200 0.077 0.000 2.158 247 E HA -0.002 4.794 4.350 0.744 0.000 0.191 247 E C 0.341 176.982 176.600 0.068 0.000 0.982 247 E CA 1.317 57.763 56.400 0.076 0.000 0.823 247 E CB 0.283 30.020 29.700 0.062 0.000 0.766 247 E HN 0.889 nan 8.360 nan 0.000 0.468 248 T N -3.340 111.248 114.554 0.057 0.000 2.812 248 T HA 0.275 5.072 4.350 0.744 0.000 0.294 248 T C 0.410 175.136 174.700 0.043 0.000 1.159 248 T CA -0.803 61.327 62.100 0.050 0.000 1.008 248 T CB 1.244 70.146 68.868 0.056 0.000 1.289 248 T HN -0.195 nan 8.240 nan 0.000 0.514 249 M N 0.357 119.982 119.600 0.042 0.000 2.460 249 M HA 0.110 5.037 4.480 0.744 0.000 0.263 249 M C 1.906 178.231 176.300 0.041 0.000 1.071 249 M CA 1.407 56.739 55.300 0.052 0.000 1.096 249 M CB -1.170 31.462 32.600 0.054 0.000 1.408 249 M HN 0.719 nan 8.290 nan 0.000 0.463 250 Q N 0.178 119.997 119.800 0.031 0.000 2.439 250 Q HA -0.115 4.672 4.340 0.744 0.000 0.211 250 Q C 1.168 177.174 176.000 0.011 0.000 0.978 250 Q CA 1.187 57.003 55.803 0.022 0.000 0.897 250 Q CB -0.129 28.622 28.738 0.022 0.000 0.956 250 Q HN 0.609 nan 8.270 nan 0.000 0.483 251 E N -1.141 119.064 120.200 0.008 0.000 2.481 251 E HA -0.008 4.789 4.350 0.744 0.000 0.198 251 E C 1.185 177.760 176.600 -0.042 0.000 1.027 251 E CA -0.194 56.199 56.400 -0.013 0.000 0.900 251 E CB 0.143 29.841 29.700 -0.004 0.000 0.993 251 E HN 0.161 nan 8.360 nan 0.000 0.482 252 L N 1.790 122.999 121.223 -0.024 0.000 2.013 252 L HA -0.240 4.547 4.340 0.744 0.000 0.212 252 L C 2.093 178.914 176.870 -0.081 0.000 1.073 252 L CA 1.969 56.781 54.840 -0.047 0.000 0.753 252 L CB -0.219 41.847 42.059 0.013 0.000 0.890 252 L HN -0.025 nan 8.230 nan 0.000 0.432 253 E N -0.764 119.406 120.200 -0.051 0.000 2.085 253 E HA -0.194 4.603 4.350 0.744 0.000 0.194 253 E C 2.262 178.803 176.600 -0.097 0.000 0.994 253 E CA 1.617 57.980 56.400 -0.062 0.000 0.801 253 E CB -0.231 29.448 29.700 -0.035 0.000 0.743 253 E HN 0.540 nan 8.360 nan 0.000 0.453 254 S N -0.862 114.780 115.700 -0.096 0.000 2.382 254 S HA -0.122 4.795 4.470 0.744 0.000 0.228 254 S C 1.991 176.473 174.600 -0.197 0.000 1.027 254 S CA 1.026 59.160 58.200 -0.110 0.000 0.991 254 S CB -0.145 63.009 63.200 -0.076 0.000 0.823 254 S HN 0.106 nan 8.310 nan 0.000 0.469 255 V N 1.895 121.631 119.914 -0.297 0.000 2.427 255 V HA -0.160 4.407 4.120 0.744 0.000 0.248 255 V C 2.178 177.960 176.094 -0.520 0.000 1.051 255 V CA 1.544 63.486 62.300 -0.597 0.000 1.048 255 V CB -0.583 30.883 31.823 -0.595 0.000 0.666 255 V HN 0.476 nan 8.190 nan 0.000 0.456 256 M N -0.591 118.818 119.600 -0.318 0.000 2.086 256 M HA -0.208 4.718 4.480 0.744 0.000 0.261 256 M C 2.235 178.394 176.300 -0.236 0.000 1.067 256 M CA 1.969 57.110 55.300 -0.265 0.000 1.116 256 M CB -0.465 32.033 32.600 -0.170 0.000 1.348 256 M HN 0.325 nan 8.290 nan 0.000 0.407 257 E N -0.859 119.234 120.200 -0.178 0.000 2.077 257 E HA -0.252 4.544 4.350 0.744 0.000 0.193 257 E C 1.823 178.333 176.600 -0.150 0.000 0.989 257 E CA 1.498 57.813 56.400 -0.142 0.000 0.800 257 E CB -0.271 29.367 29.700 -0.103 0.000 0.746 257 E HN 0.558 nan 8.360 nan 0.000 0.452 258 H N 0.448 119.355 119.070 -0.271 0.000 2.290 258 H HA -0.105 4.898 4.556 0.745 0.000 0.298 258 H C 2.025 177.178 175.328 -0.292 0.000 1.087 258 H CA 1.877 57.771 56.048 -0.257 0.000 1.291 258 H CB -0.013 29.559 29.762 -0.317 0.000 1.369 258 H HN 0.070 nan 8.280 nan 0.000 0.492 259 I N 0.752 121.180 120.570 -0.237 0.000 2.264 259 I HA -0.224 4.392 4.170 0.744 0.000 0.248 259 I C 1.135 177.037 176.117 -0.358 0.000 1.111 259 I CA 1.472 62.494 61.300 -0.464 0.000 1.382 259 I CB -0.255 37.218 38.000 -0.877 0.000 1.060 259 I HN 0.424 nan 8.210 nan 0.000 0.418 260 E N 1.677 121.714 120.200 -0.272 0.000 2.322 260 E HA 0.070 4.866 4.350 0.744 0.000 0.195 260 E C -0.165 176.342 176.600 -0.156 0.000 1.198 260 E CA 0.210 56.493 56.400 -0.195 0.000 1.132 260 E CB 0.050 29.648 29.700 -0.171 0.000 1.213 260 E HN 0.457 nan 8.360 nan 0.000 0.450 261 K N 0.000 120.299 120.400 -0.168 0.000 2.780 261 K HA 0.000 4.766 4.320 0.744 0.000 0.191 261 K CA 0.000 56.196 56.287 -0.151 0.000 0.838 261 K CB 0.000 32.376 32.500 -0.207 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543